For BMRB entry 25801: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 173.961 1.517 RESID 95 (H): CA 56.175 56.175 55.689 0.486 RESID 95 (H): CB 30.684 30.684 30.911 -0.227 RESID 96 (I): N 123.708 123.708 121.182 2.526 RESID 96 (I): HA 3.996 3.996 4.622 -0.626 RESID 96 (I): C 176.138 176.138 174.268 1.870 RESID 96 (I): CA 60.581 60.581 60.867 -0.286 RESID 96 (I): CB 38.432 38.432 41.013 -2.581 RESID 96 (I): H 8.059 8.059 7.860 0.199 RESID 97 (E): N 125.458 125.458 122.849 2.609 RESID 97 (E): HA 4.513 4.513 4.503 0.010 RESID 97 (E): C 177.116 177.116 177.129 -0.013 RESID 97 (E): CA 56.439 56.439 55.792 0.647 RESID 97 (E): CB 30.017 30.017 30.760 -0.743 RESID 97 (E): H 8.444 8.444 9.043 -0.599 RESID 98 (G): N 110.618 110.618 108.907 1.711 RESID 98 (G): C 174.104 174.104 174.032 0.072 RESID 98 (G): CA 45.110 45.110 45.392 -0.282 RESID 98 (G): H 8.382 8.382 8.081 0.301 RESID 99 (R): N 120.507 120.507 124.024 -3.517 RESID 99 (R): HA 4.202 4.202 4.660 -0.458 RESID 99 (R): C 175.895 175.895 174.932 0.963 RESID 99 (R): CA 55.354 55.354 55.324 0.030 RESID 99 (R): CB 30.396 30.396 32.097 -1.701 RESID 99 (R): H 8.133 8.133 8.473 -0.340 RESID 100 (H): N 119.799 119.799 118.156 1.643 RESID 100 (H): HA 4.867 4.867 5.099 -0.232 RESID 100 (H): C 174.942 174.942 172.675 2.267 RESID 100 (H): CA 55.327 55.327 55.210 0.117 RESID 100 (H): CB 31.634 31.634 31.352 0.281 RESID 100 (H): H 7.957 7.957 8.066 -0.109 RESID 101 (M): N 119.170 119.170 115.415 3.755 RESID 101 (M): HA 4.538 4.538 4.899 -0.361 RESID 101 (M): C 172.869 172.869 173.416 -0.547 RESID 101 (M): CA 54.364 54.364 55.019 -0.655 RESID 101 (M): CB 35.740 35.740 36.583 -0.843 RESID 101 (M): H 8.809 8.809 9.149 -0.340 RESID 102 (L): N 125.664 125.664 123.036 2.628 RESID 102 (L): HA 4.917 4.917 5.342 -0.425 RESID 102 (L): C 176.723 176.723 174.611 2.112 RESID 102 (L): CA 53.679 53.679 53.547 0.132 RESID 102 (L): CB 42.939 42.939 44.872 -1.933 RESID 102 (L): H 9.121 9.121 9.291 -0.170 RESID 103 (L): N 125.678 125.678 127.218 -1.540 RESID 103 (L): HA 4.978 4.978 4.902 0.076 RESID 103 (L): C 176.426 176.426 175.949 0.477 RESID 103 (L): CA 52.540 52.540 53.383 -0.843 RESID 103 (L): CB 44.909 44.909 46.177 -1.268 RESID 103 (L): H 8.747 8.747 9.229 -0.482 RESID 104 (T): N 119.440 119.440 119.057 0.383 RESID 104 (T): HA 4.417 4.417 4.859 -0.443 RESID 104 (T): C 171.950 171.950 173.617 -1.667 RESID 104 (T): CA 62.365 62.365 61.975 0.390 RESID 104 (T): CB 69.608 69.608 69.793 -0.186 RESID 104 (T): H 8.416 8.416 9.033 -0.617 RESID 105 (V): N 127.426 127.426 125.391 2.035 RESID 105 (V): HA 4.559 4.559 4.462 0.097 RESID 105 (V): C 174.685 174.685 173.500 1.185 RESID 105 (V): CA 60.031 60.031 61.158 -1.127 RESID 105 (V): CB 31.897 31.897 34.071 -2.174 RESID 105 (V): H 8.956 8.956 8.924 0.032 RESID 106 (Y): N 127.513 127.513 128.411 -0.898 RESID 106 (Y): HA 4.801 4.801 5.052 -0.251 RESID 106 (Y): C 174.460 174.460 174.306 0.154 RESID 106 (Y): CA 55.620 55.620 55.940 -0.320 RESID 106 (Y): CB 38.878 38.878 40.915 -2.037 RESID 106 (Y): H 8.693 8.693 9.164 -0.471 RESID 107 (C): N 124.214 124.214 127.240 -3.026 RESID 107 (C): HA 5.482 5.482 4.990 0.492 RESID 107 (C): C 174.009 174.009 173.677 0.332 RESID 107 (C): CA 56.129 56.129 58.064 -1.935 RESID 107 (C): CB 28.919 28.919 29.398 -0.479 RESID 107 (C): H 8.931 8.931 9.191 -0.260 RESID 108 (V): N 127.025 127.025 125.841 1.184 RESID 108 (V): HA 4.487 4.487 4.524 -0.037 RESID 108 (V): C 176.608 176.608 174.763 1.845 RESID 108 (V): CA 61.041 61.041 61.314 -0.273 RESID 108 (V): CB 33.145 33.145 33.920 -0.775 RESID 108 (V): H 8.619 8.619 9.215 -0.596 RESID 109 (R): N 124.574 124.574 125.563 -0.989 RESID 109 (R): HA 4.353 4.353 4.823 -0.470 RESID 109 (R): C 178.919 178.919 176.893 2.026 RESID 109 (R): CA 56.248 56.248 54.574 1.674 RESID 109 (R): CB 31.000 31.000 32.968 -1.968 RESID 109 (R): H 8.626 8.626 8.898 -0.272 RESID 110 (R): N 121.981 121.981 124.100 -2.119 RESID 110 (R): HA 3.975 3.975 4.151 -0.176 RESID 110 (R): C 176.883 176.883 176.252 0.631 RESID 110 (R): CA 58.415 58.415 58.490 -0.075 RESID 110 (R): CB 29.350 29.350 30.168 -0.817 RESID 110 (R): H 8.600 8.600 9.123 -0.523 RESID 111 (D): N 115.829 115.829 118.014 -2.185 RESID 111 (D): HA 4.328 4.328 4.609 -0.281 RESID 111 (D): C 176.670 176.670 175.981 0.689 RESID 111 (D): CA 53.132 53.132 53.521 -0.389 RESID 111 (D): CB 39.193 39.193 40.290 -1.097 RESID 111 (D): H 7.618 7.618 7.943 -0.325 RESID 112 (L): N 113.260 113.260 117.012 -3.752 RESID 112 (L): HA 3.784 3.784 4.044 -0.260 RESID 112 (L): C 177.162 177.162 176.362 0.800 RESID 112 (L): CA 56.737 56.737 55.957 0.780 RESID 112 (L): CB 38.223 38.223 39.627 -1.404 RESID 112 (L): H 8.031 8.031 7.608 0.423 RESID 113 (S): N 116.989 116.989 113.205 3.784 RESID 113 (S): HA 4.267 4.267 4.493 -0.226 RESID 113 (S): C 173.074 173.074 174.601 -1.527 RESID 113 (S): CA 58.927 58.927 58.156 0.771 RESID 113 (S): CB 63.590 63.590 62.907 0.683 RESID 113 (S): H 8.226 8.226 8.364 -0.138 RESID 114 (E): N 118.423 118.423 119.737 -1.314 RESID 114 (E): HA 5.445 5.445 4.569 0.876 RESID 114 (E): C 176.914 176.914 175.173 1.741 RESID 114 (E): CA 54.456 54.456 55.681 -1.225 RESID 114 (E): CB 33.419 33.419 30.786 2.633 RESID 114 (E): H 8.278 8.278 7.659 0.619 RESID 115 (V): N 120.536 120.536 121.786 -1.250 RESID 115 (V): HA 4.476 4.476 4.332 0.144 RESID 115 (V): C 173.316 173.316 173.326 -0.010 RESID 115 (V): CA 60.669 60.669 61.170 -0.501 RESID 115 (V): CB 35.186 35.186 35.824 -0.638 RESID 115 (V): H 8.591 8.591 8.538 0.053 RESID 116 (T): N 120.039 120.039 120.425 -0.386 RESID 116 (T): HA 5.472 5.472 5.083 0.389 RESID 116 (T): C 173.805 173.805 173.188 0.617 RESID 116 (T): CA 59.714 59.714 59.234 0.480 RESID 116 (T): CB 70.772 70.772 69.618 1.154 RESID 116 (T): H 8.286 8.286 7.891 0.395 RESID 117 (F): N 121.867 121.867 122.369 -0.502 RESID 117 (F): HA 4.894 4.894 4.970 -0.076 RESID 117 (F): C 172.895 172.895 173.045 -0.150 RESID 117 (F): CA 55.477 55.477 56.177 -0.700 RESID 117 (F): CB 40.117 40.117 40.889 -0.772 RESID 117 (F): H 8.370 8.370 8.456 -0.086 RESID 118 (S): N 114.737 114.737 115.467 -0.730 RESID 118 (S): HA 5.466 5.466 5.540 -0.074 RESID 118 (S): C 173.624 173.624 173.184 0.440 RESID 118 (S): CA 56.619 56.619 57.399 -0.780 RESID 118 (S): CB 65.014 65.014 66.802 -1.788 RESID 118 (S): H 8.637 8.637 8.525 0.112 RESID 119 (L): N 123.080 123.080 122.190 0.890 RESID 119 (L): HA 4.697 4.697 4.714 -0.017 RESID 119 (L): C 174.640 174.640 175.461 -0.821 RESID 119 (L): CA 53.535 53.535 54.403 -0.868 RESID 119 (L): CB 46.771 46.771 46.243 0.528 RESID 119 (L): H 9.007 9.007 9.200 -0.193 RESID 120 (Q): N 123.739 123.739 122.204 1.535 RESID 120 (Q): HA 5.006 5.006 4.861 0.145 RESID 120 (Q): C 175.709 175.709 175.272 0.437 RESID 120 (Q): CA 54.483 54.483 55.369 -0.886 RESID 120 (Q): CB 29.297 29.297 29.472 -0.175 RESID 120 (Q): H 8.479 8.479 8.529 -0.050 RESID 121 (V): N 118.873 118.873 119.727 -0.854 RESID 121 (V): HA 4.382 4.382 4.164 0.218 RESID 121 (V): C 173.572 173.572 173.835 -0.263 RESID 121 (V): CA 58.134 58.134 59.426 -1.292 RESID 121 (V): CB 35.283 35.283 35.259 0.024 RESID 121 (V): H 8.846 8.846 8.810 0.036 RESID 122 (D): N 121.269 121.269 120.188 1.081 RESID 122 (D): HA 4.466 4.466 4.678 -0.212 RESID 122 (D): C 176.911 176.911 177.850 -0.939 RESID 122 (D): CA 52.878 52.878 53.218 -0.340 RESID 122 (D): CB 41.943 41.943 43.265 -1.322 RESID 122 (D): H 6.289 6.289 8.189 -1.900 RESID 123 (A): N 126.066 126.066 126.005 0.061 RESID 123 (A): HA 3.777 3.777 4.069 -0.292 RESID 123 (A): C 177.018 177.018 177.941 -0.923 RESID 123 (A): CA 54.607 54.607 54.560 0.047 RESID 123 (A): CB 18.923 18.923 19.326 -0.403 RESID 123 (A): H 8.468 8.468 8.696 -0.228 RESID 124 (D): N 112.700 112.700 115.869 -3.169 RESID 124 (D): HA 4.662 4.662 4.760 -0.098 RESID 124 (D): C 177.275 177.275 175.796 1.479 RESID 124 (D): CA 53.813 53.813 52.633 1.180 RESID 124 (D): CB 40.198 40.198 40.931 -0.732 RESID 124 (D): H 8.342 8.342 8.449 -0.107 RESID 125 (F): N 121.605 121.605 121.341 0.264 RESID 125 (F): HA 4.511 4.511 4.390 0.121 RESID 125 (F): C 176.641 176.641 175.429 1.212 RESID 125 (F): CA 56.208 56.208 58.645 -2.438 RESID 125 (F): CB 38.709 38.709 40.570 -1.861 RESID 125 (F): H 7.806 7.806 7.416 0.390 RESID 126 (E): N 120.745 120.745 126.054 -5.309 RESID 126 (E): HA 4.217 4.217 4.294 -0.077 RESID 126 (E): C 179.341 179.341 177.918 1.423 RESID 126 (E): CA 55.994 55.994 57.102 -1.108 RESID 126 (E): CB 30.893 30.893 30.223 0.670 RESID 126 (E): H 8.452 8.452 8.481 -0.029 RESID 127 (L): N 123.653 123.653 125.809 -2.156 RESID 127 (L): HA 4.004 4.004 4.278 -0.274 RESID 127 (L): C 179.438 179.438 177.939 1.499 RESID 127 (L): CA 58.474 58.474 57.853 0.621 RESID 127 (L): CB 43.065 43.065 42.027 1.038 RESID 127 (L): H 8.395 8.395 8.687 -0.292 RESID 128 (H): N 116.073 116.073 119.137 -3.064 RESID 128 (H): HA 4.001 4.001 4.394 -0.393 RESID 128 (H): C 177.697 177.697 177.482 0.215 RESID 128 (H): CA 59.863 59.863 59.573 0.290 RESID 128 (H): CB 29.995 29.995 29.785 0.210 RESID 128 (H): H 8.911 8.911 8.135 0.776 RESID 129 (N): N 118.835 118.835 116.991 1.844 RESID 129 (N): HA 4.298 4.298 4.345 -0.047 RESID 129 (N): C 177.857 177.857 177.669 0.188 RESID 129 (N): CA 55.210 55.210 54.911 0.299 RESID 129 (N): CB 38.223 38.223 37.709 0.514 RESID 129 (N): H 6.621 6.621 7.462 -0.841 RESID 130 (F): N 121.265 121.265 122.340 -1.075 RESID 130 (F): HA 4.265 4.265 4.492 -0.227 RESID 130 (F): C 177.165 177.165 177.341 -0.176 RESID 130 (F): CA 61.025 61.025 61.398 -0.373 RESID 130 (F): CB 39.731 39.731 39.256 0.475 RESID 130 (F): H 7.787 7.787 8.866 -1.079 RESID 131 (R): N 119.461 119.461 119.134 0.327 RESID 131 (R): HA 3.468 3.468 3.872 -0.404 RESID 131 (R): C 178.925 178.925 177.926 0.999 RESID 131 (R): CA 59.998 59.998 58.520 1.478 RESID 131 (R): CB 30.125 30.125 28.678 1.447 RESID 131 (R): H 8.896 8.896 8.791 0.105 RESID 132 (A): N 121.581 121.581 122.013 -0.432 RESID 132 (A): HA 4.075 4.075 4.156 -0.081 RESID 132 (A): C 180.711 180.711 179.431 1.280 RESID 132 (A): CA 54.921 54.921 54.561 0.360 RESID 132 (A): CB 17.632 17.632 18.327 -0.695 RESID 132 (A): H 7.396 7.396 7.239 0.157 RESID 133 (L): N 119.857 119.857 118.946 0.911 RESID 133 (L): HA 4.048 4.048 3.965 0.083 RESID 133 (L): C 179.789 179.789 178.776 1.013 RESID 133 (L): CA 57.419 57.419 57.938 -0.519 RESID 133 (L): CB 42.038 42.038 41.690 0.348 RESID 133 (L): H 7.583 7.583 8.150 -0.567 RESID 134 (C): N 115.570 115.570 117.479 -1.909 RESID 134 (C): HA 3.823 3.823 4.120 -0.297 RESID 134 (C): C 178.409 178.409 176.637 1.772 RESID 134 (C): CA 64.044 64.044 64.433 -0.389 RESID 134 (C): CB 26.908 26.908 26.589 0.319 RESID 134 (C): H 7.861 7.861 8.253 -0.392 RESID 135 (E): N 124.038 124.038 121.749 2.289 RESID 135 (E): HA 3.934 3.934 4.211 -0.277 RESID 135 (E): C 178.661 178.661 178.763 -0.102 RESID 135 (E): CA 58.914 58.914 59.235 -0.321 RESID 135 (E): CB 29.255 29.255 29.611 -0.356 RESID 135 (E): H 7.791 7.791 7.902 -0.111 RESID 136 (L): N 120.552 120.552 120.615 -0.063 RESID 136 (L): HA 3.857 3.857 3.963 -0.106 RESID 136 (L): C 179.347 179.347 178.964 0.383 RESID 136 (L): CA 57.596 57.596 57.920 -0.324 RESID 136 (L): CB 41.456 41.456 41.963 -0.507 RESID 136 (L): H 7.440 7.440 7.936 -0.496 RESID 137 (E): N 114.580 114.580 116.703 -2.123 RESID 137 (E): HA 3.811 3.811 3.926 -0.115 RESID 137 (E): C 177.943 177.943 178.516 -0.573 RESID 137 (E): CA 56.935 56.935 57.893 -0.958 RESID 137 (E): CB 29.097 29.097 29.010 0.087 RESID 137 (E): H 7.363 7.363 8.070 -0.707 RESID 138 (S): N 110.577 110.577 112.607 -2.030 RESID 138 (S): HA 4.103 4.103 4.293 -0.190 RESID 138 (S): C 175.808 175.808 175.508 0.300 RESID 138 (S): CA 59.314 59.314 58.572 0.742 RESID 138 (S): CB 66.341 66.341 64.422 1.919 RESID 138 (S): H 7.731 7.731 7.917 -0.186 RESID 139 (G): N 112.370 112.370 109.765 2.605 RESID 139 (G): C 174.111 174.111 173.739 0.372 RESID 139 (G): CA 45.527 45.527 45.532 -0.005 RESID 139 (G): H 7.997 7.997 8.119 -0.122 RESID 140 (I): N 123.665 123.665 115.154 8.511 RESID 140 (I): HA 4.147 4.147 4.653 -0.506 RESID 140 (I): CA 58.157 58.157 57.513 0.645 RESID 140 (I): CB 38.769 38.769 39.605 -0.836 RESID 140 (I): H 8.039 8.039 7.404 0.635 RESID 141 (P): HA 4.039 4.039 4.522 -0.483 RESID 141 (P): C 178.482 178.482 177.204 1.278 RESID 141 (P): CA 62.804 62.804 62.711 0.093 RESID 141 (P): CB 31.975 31.975 31.959 0.016 RESID 142 (A): N 128.827 128.827 127.783 1.044 RESID 142 (A): HA 4.058 4.058 4.213 -0.155 RESID 142 (A): C 180.067 180.067 179.582 0.485 RESID 142 (A): CA 53.983 53.983 54.569 -0.586 RESID 142 (A): CB 18.781 18.781 18.892 -0.111 RESID 142 (A): H 9.166 9.166 9.389 -0.223 RESID 143 (A): N 118.038 118.038 119.765 -1.727 RESID 143 (A): HA 4.079 4.079 4.132 -0.053 RESID 143 (A): C 178.775 178.775 178.383 0.392 RESID 143 (A): CA 54.036 54.036 54.089 -0.053 RESID 143 (A): CB 18.655 18.655 18.755 -0.100 RESID 143 (A): H 8.494 8.494 8.334 0.160 RESID 144 (E): N 114.118 114.118 116.919 -2.801 RESID 144 (E): HA 4.397 4.397 4.558 -0.161 RESID 144 (E): C 176.061 176.061 175.355 0.706 RESID 144 (E): CA 54.972 54.972 55.731 -0.759 RESID 144 (E): CB 30.716 30.716 30.180 0.536 RESID 144 (E): H 7.722 7.722 7.887 -0.165 RESID 145 (S): N 113.079 113.079 112.923 0.156 RESID 145 (S): HA 4.591 4.591 5.071 -0.480 RESID 145 (S): C 173.880 173.880 173.103 0.777 RESID 145 (S): CA 57.641 57.641 56.734 0.907 RESID 145 (S): CB 64.948 64.948 66.135 -1.187 RESID 145 (S): H 7.335 7.335 7.588 -0.253 RESID 146 (Q): N 121.084 121.084 118.059 3.025 RESID 146 (Q): HA 4.507 4.507 4.751 -0.244 RESID 146 (Q): C 174.580 174.580 173.633 0.947 RESID 146 (Q): CA 54.282 54.282 54.711 -0.429 RESID 146 (Q): CB 31.119 31.119 33.341 -2.222 RESID 146 (Q): H 8.729 8.729 8.341 0.388 RESID 147 (I): N 125.168 125.168 122.969 2.199 RESID 147 (I): HA 4.896 4.896 5.054 -0.158 RESID 147 (I): C 175.032 175.032 173.700 1.332 RESID 147 (I): CA 59.471 59.471 59.199 0.272 RESID 147 (I): CB 38.420 38.420 40.691 -2.271 RESID 147 (I): H 8.883 8.883 8.687 0.196 RESID 148 (V): N 128.681 128.681 128.512 0.169 RESID 148 (V): HA 4.450 4.450 4.833 -0.383 RESID 148 (V): C 174.563 174.563 173.875 0.688 RESID 148 (V): CA 60.788 60.788 60.247 0.541 RESID 148 (V): CB 34.290 34.290 34.526 -0.235 RESID 148 (V): H 9.540 9.540 9.049 0.491 RESID 149 (Y): N 126.782 126.782 126.878 -0.096 RESID 149 (Y): HA 4.954 4.954 4.894 0.060 RESID 149 (Y): C 174.821 174.821 174.459 0.362 RESID 149 (Y): CA 55.326 55.326 56.619 -1.293 RESID 149 (Y): CB 41.734 41.734 42.249 -0.515 RESID 149 (Y): H 8.531 8.531 9.008 -0.477 RESID 150 (A): N 133.938 133.938 131.279 2.659 RESID 150 (A): HA 3.566 3.566 3.666 -0.100 RESID 150 (A): C 176.721 176.721 176.141 0.580 RESID 150 (A): CA 52.615 52.615 52.754 -0.139 RESID 150 (A): CB 15.629 15.629 17.242 -1.613 RESID 150 (A): H 8.859 8.859 9.038 -0.179 RESID 151 (E): N 106.551 106.551 113.130 -6.579 RESID 151 (E): HA 3.427 3.427 3.855 -0.428 RESID 151 (E): C 175.774 175.774 175.841 -0.067 RESID 151 (E): CA 57.574 57.574 57.764 -0.190 RESID 151 (E): CB 27.549 27.549 28.642 -1.093 RESID 151 (E): H 8.234 8.234 8.579 -0.345 RESID 152 (R): N 122.088 122.088 118.274 3.814 RESID 152 (R): HA 4.861 4.861 4.852 0.009 RESID 152 (R): CA 52.541 52.541 53.002 -0.461 RESID 152 (R): CB 31.736 31.736 31.872 -0.136 RESID 152 (R): H 7.940 7.940 7.739 0.201 RESID 153 (P): HA 4.828 4.828 4.662 0.166 RESID 153 (P): C 177.060 177.060 176.649 0.411 RESID 153 (P): CA 61.661 61.661 62.884 -1.223 RESID 153 (P): CB 31.416 31.416 32.276 -0.860 RESID 154 (L): N 125.156 125.156 124.399 0.757 RESID 154 (L): HA 4.281 4.281 4.388 -0.107 RESID 154 (L): C 177.761 177.761 177.631 0.130 RESID 154 (L): CA 53.544 53.544 54.558 -1.014 RESID 154 (L): CB 39.677 39.677 39.959 -0.282 RESID 154 (L): H 8.886 8.886 8.478 0.408 RESID 155 (T): N 111.734 111.734 114.060 -2.326 RESID 155 (T): HA 4.334 4.334 4.333 0.001 RESID 155 (T): C 174.355 174.355 175.606 -1.251 RESID 155 (T): CA 61.826 61.826 62.911 -1.085 RESID 155 (T): CB 69.814 69.814 69.491 0.323 RESID 155 (T): H 8.000 8.000 8.146 -0.146 RESID 156 (D): N 121.645 121.645 123.732 -2.087 RESID 156 (D): HA 4.881 4.881 4.931 -0.050 RESID 156 (D): CA 52.666 52.666 52.829 -0.163 RESID 156 (D): CB 40.535 40.535 40.902 -0.367 RESID 156 (D): H 7.662 7.662 7.934 -0.272 RESID 157 (N): HA 4.585 4.585 4.497 0.088 RESID 157 (N): C 176.048 176.048 175.217 0.831 RESID 157 (N): CA 54.889 54.889 55.106 -0.217 RESID 157 (N): CB 38.879 38.879 38.699 0.180 RESID 158 (H): N 116.116 116.116 114.727 1.389 RESID 158 (H): HA 4.910 4.910 4.731 0.179 RESID 158 (H): C 174.432 174.432 174.794 -0.362 RESID 158 (H): CA 55.464 55.464 55.600 -0.136 RESID 158 (H): CB 28.919 28.919 28.175 0.744 RESID 158 (H): H 8.422 8.422 8.073 0.349 RESID 159 (R): N 120.591 120.591 120.707 -0.116 RESID 159 (R): HA 4.292 4.292 4.556 -0.264 RESID 159 (R): C 176.068 176.068 174.937 1.131 RESID 159 (R): CA 54.829 54.829 54.386 0.443 RESID 159 (R): CB 31.660 31.660 32.246 -0.586 RESID 159 (R): H 7.092 7.092 7.510 -0.418 RESID 160 (S): N 118.074 118.074 117.181 0.893 RESID 160 (S): HA 4.947 4.947 5.244 -0.297 RESID 160 (S): C 176.459 176.459 176.269 0.190 RESID 160 (S): CA 56.232 56.232 56.968 -0.736 RESID 160 (S): CB 65.085 65.085 65.150 -0.065 RESID 160 (S): H 8.658 8.658 8.200 0.458 RESID 161 (L): N 119.816 119.816 122.913 -3.097 RESID 161 (L): HA 3.948 3.948 4.120 -0.172 RESID 161 (L): C 180.140 180.140 178.862 1.278 RESID 161 (L): CA 58.003 58.003 58.426 -0.423 RESID 161 (L): CB 39.545 39.545 41.087 -1.542 RESID 161 (L): H 8.404 8.404 8.621 -0.217 RESID 162 (A): N 119.775 119.775 119.787 -0.012 RESID 162 (A): HA 4.034 4.034 3.979 0.055 RESID 162 (A): C 182.331 182.331 179.197 3.134 RESID 162 (A): CA 54.506 54.506 54.972 -0.466 RESID 162 (A): CB 17.924 17.924 18.506 -0.582 RESID 162 (A): H 8.637 8.637 8.268 0.369 RESID 163 (S): N 116.587 116.587 113.479 3.108 RESID 163 (S): HA 4.076 4.076 4.271 -0.195 RESID 163 (S): C 177.404 177.404 175.368 2.036 RESID 163 (S): CA 60.665 60.665 60.606 0.059 RESID 163 (S): CB 62.215 62.215 63.088 -0.873 RESID 163 (S): H 8.140 8.140 7.715 0.425 RESID 164 (Y): N 120.891 120.891 120.264 0.627 RESID 164 (Y): HA 4.465 4.465 4.588 -0.123 RESID 164 (Y): C 175.911 175.911 176.207 -0.296 RESID 164 (Y): CA 59.970 59.970 58.516 1.454 RESID 164 (Y): CB 39.150 39.150 38.871 0.279 RESID 164 (Y): H 7.635 7.635 7.668 -0.033 RESID 165 (G): N 106.365 106.365 107.602 -1.237 RESID 165 (G): C 173.834 173.834 174.704 -0.870 RESID 165 (G): CA 44.773 44.773 45.203 -0.430 RESID 165 (G): H 7.868 7.868 7.335 0.533 RESID 166 (L): N 119.882 119.882 122.532 -2.650 RESID 166 (L): HA 3.905 3.905 3.962 -0.057 RESID 166 (L): C 175.688 175.688 175.917 -0.229 RESID 166 (L): CA 55.780 55.780 54.936 0.844 RESID 166 (L): CB 42.281 42.281 40.076 2.205 RESID 166 (L): H 6.595 6.595 7.850 -1.255 RESID 167 (K): N 119.566 119.566 121.773 -2.207 RESID 167 (K): HA 4.447 4.447 4.560 -0.113 RESID 167 (K): C 174.800 174.800 175.877 -1.077 RESID 167 (K): CA 53.843 53.843 54.062 -0.219 RESID 167 (K): CB 35.493 35.493 34.159 1.334 RESID 167 (K): H 8.570 8.570 7.772 0.798 RESID 168 (D): N 116.485 116.485 120.379 -3.894 RESID 168 (D): HA 4.140 4.140 4.335 -0.195 RESID 168 (D): C 177.544 177.544 177.847 -0.303 RESID 168 (D): CA 56.207 56.207 56.471 -0.264 RESID 168 (D): CB 42.007 42.007 40.645 1.362 RESID 168 (D): H 8.054 8.054 8.483 -0.429 RESID 169 (G): N 114.942 114.942 114.811 0.131 RESID 169 (G): C 175.186 175.186 174.686 0.500 RESID 169 (G): CA 44.889 44.889 44.814 0.075 RESID 169 (G): H 9.146 9.146 8.867 0.279 RESID 170 (D): N 122.110 122.110 122.404 -0.294 RESID 170 (D): HA 4.731 4.731 4.867 -0.136 RESID 170 (D): C 174.550 174.550 174.887 -0.337 RESID 170 (D): CA 54.913 54.913 54.406 0.507 RESID 170 (D): CB 42.308 42.308 42.468 -0.160 RESID 170 (D): H 8.001 8.001 7.968 0.033 RESID 171 (V): N 117.379 117.379 119.973 -2.594 RESID 171 (V): HA 5.072 5.072 4.992 0.080 RESID 171 (V): C 176.316 176.316 175.510 0.806 RESID 171 (V): CA 59.735 59.735 60.791 -1.056 RESID 171 (V): CB 34.001 34.001 34.243 -0.242 RESID 171 (V): H 7.962 7.962 8.317 -0.355 RESID 172 (V): N 122.434 122.434 119.373 3.061 RESID 172 (V): HA 4.660 4.660 5.071 -0.411 RESID 172 (V): C 173.454 173.454 174.544 -1.090 RESID 172 (V): CA 59.462 59.462 59.095 0.367 RESID 172 (V): CB 34.809 34.809 35.335 -0.526 RESID 172 (V): H 8.931 8.931 8.971 -0.040 RESID 173 (I): N 124.245 124.245 121.591 2.654 RESID 173 (I): HA 5.041 5.041 5.035 0.006 RESID 173 (I): C 174.643 174.643 174.632 0.011 RESID 173 (I): CA 59.098 59.098 59.730 -0.632 RESID 173 (I): CB 39.799 39.799 40.285 -0.486 RESID 173 (I): H 8.647 8.647 9.032 -0.385 RESID 174 (L): N 129.949 129.949 129.330 0.619 RESID 174 (L): HA 5.218 5.218 5.181 0.037 RESID 174 (L): C 175.100 175.100 174.819 0.281 RESID 174 (L): CA 53.187 53.187 53.412 -0.225 RESID 174 (L): CB 45.157 45.157 45.294 -0.137 RESID 174 (L): H 8.906 8.906 9.145 -0.239 RESID 175 (R): N 124.110 124.110 125.296 -1.186 RESID 175 (R): HA 5.037 5.037 5.056 -0.019 RESID 175 (R): C 174.849 174.849 175.009 -0.160 RESID 175 (R): CA 54.087 54.087 54.922 -0.835 RESID 175 (R): CB 32.882 32.882 31.929 0.953 RESID 175 (R): H 8.995 8.995 9.312 -0.317 N HA C CA CB H RESID 96 (I): 2.526 -0.626 1.870 -0.286 -2.581 0.199 RESID 97 (E): 2.609 0.010 -0.013 0.647 -0.743 -0.599 RESID 98 (G): 1.711 ----- 0.072 -0.282 ----- 0.301 RESID 99 (R): -3.517 -0.458 0.963 0.030 -1.701 -0.340 RESID 100 (H): 1.643 -0.232 2.267 0.117 0.281 -0.109 RESID 101 (M): 3.755 -0.361 -0.547 -0.655 -0.843 -0.340 RESID 102 (L): 2.628 -0.425 2.112 0.132 -1.933 -0.170 RESID 103 (L): -1.540 0.076 0.477 -0.843 -1.268 -0.482 RESID 104 (T): 0.383 -0.443 -1.667 0.390 -0.186 -0.617 RESID 105 (V): 2.035 0.097 1.185 -1.127 -2.174 0.032 RESID 106 (Y): -0.898 -0.251 0.154 -0.320 -2.037 -0.471 RESID 107 (C): -3.026 0.492 0.332 -1.935 -0.479 -0.260 RESID 108 (V): 1.184 -0.037 1.845 -0.273 -0.775 -0.596 RESID 109 (R): -0.989 -0.470 2.026 1.674 -1.968 -0.272 RESID 110 (R): -2.119 -0.176 0.631 -0.075 -0.817 -0.523 RESID 111 (D): -2.185 -0.281 0.689 -0.389 -1.097 -0.325 RESID 112 (L): -3.752 -0.260 0.800 0.780 -1.404 0.423 RESID 113 (S): 3.784 -0.226 -1.527 0.771 0.683 -0.138 RESID 114 (E): -1.314 0.876 1.741 -1.225 2.633 0.619 RESID 115 (V): -1.250 0.144 -0.010 -0.501 -0.638 0.053 RESID 116 (T): -0.386 0.389 0.617 0.480 1.154 0.395 RESID 117 (F): -0.502 -0.076 -0.150 -0.700 -0.772 -0.086 RESID 118 (S): -0.730 -0.074 0.440 -0.780 -1.788 0.112 RESID 119 (L): 0.890 -0.017 -0.821 -0.868 0.528 -0.193 RESID 120 (Q): 1.535 0.145 0.437 -0.886 -0.175 -0.050 RESID 121 (V): -0.854 0.218 -0.263 -1.292 0.024 0.036 RESID 122 (D): 1.081 -0.212 -0.939 -0.340 -1.322 -1.900 RESID 123 (A): 0.061 -0.292 -0.923 0.047 -0.403 -0.228 RESID 124 (D): -3.169 -0.098 1.479 1.180 -0.732 -0.107 RESID 125 (F): 0.264 0.121 1.212 -2.438 -1.861 0.390 RESID 126 (E): -5.309 -0.077 1.423 -1.108 0.670 -0.029 RESID 127 (L): -2.156 -0.274 1.499 0.621 1.038 -0.292 RESID 128 (H): -3.064 -0.393 0.215 0.290 0.210 0.776 RESID 129 (N): 1.844 -0.047 0.188 0.299 0.514 -0.841 RESID 130 (F): -1.075 -0.227 -0.176 -0.373 0.475 -1.079 RESID 131 (R): 0.327 -0.404 0.999 1.478 1.447 0.105 RESID 132 (A): -0.432 -0.081 1.280 0.360 -0.695 0.157 RESID 133 (L): 0.911 0.083 1.013 -0.519 0.348 -0.567 RESID 134 (C): -1.909 -0.297 1.772 -0.389 0.319 -0.392 RESID 135 (E): 2.289 -0.277 -0.102 -0.321 -0.356 -0.111 RESID 136 (L): -0.063 -0.106 0.383 -0.324 -0.507 -0.496 RESID 137 (E): -2.123 -0.115 -0.573 -0.958 0.087 -0.707 RESID 138 (S): -2.030 -0.190 0.300 0.742 1.919 -0.186 RESID 139 (G): 2.605 ----- 0.372 -0.005 ----- -0.122 RESID 140 (I): 8.511 -0.506 ----- 0.645 -0.836 0.635 RESID 141 (P): ----- -0.483 1.278 0.093 0.016 ----- RESID 142 (A): 1.044 -0.155 0.485 -0.586 -0.111 -0.223 RESID 143 (A): -1.727 -0.053 0.392 -0.053 -0.100 0.160 RESID 144 (E): -2.801 -0.161 0.706 -0.759 0.536 -0.165 RESID 145 (S): 0.156 -0.480 0.777 0.907 -1.187 -0.253 RESID 146 (Q): 3.025 -0.244 0.947 -0.429 -2.222 0.388 RESID 147 (I): 2.199 -0.158 1.332 0.272 -2.271 0.196 RESID 148 (V): 0.169 -0.383 0.688 0.541 -0.235 0.491 RESID 149 (Y): -0.096 0.060 0.362 -1.293 -0.515 -0.477 RESID 150 (A): 2.659 -0.100 0.580 -0.139 -1.613 -0.179 RESID 151 (E): -6.579 -0.428 -0.067 -0.190 -1.093 -0.345 RESID 152 (R): 3.814 0.009 ----- -0.461 -0.136 0.201 RESID 153 (P): ----- 0.166 0.411 -1.223 -0.860 ----- RESID 154 (L): 0.757 -0.107 0.130 -1.014 -0.282 0.408 RESID 155 (T): -2.326 0.001 -1.251 -1.085 0.323 -0.146 RESID 156 (D): -2.087 -0.050 ----- -0.163 -0.367 -0.272 RESID 157 (N): ----- 0.088 0.831 -0.217 0.180 ----- RESID 158 (H): 1.389 0.179 -0.362 -0.136 0.744 0.349 RESID 159 (R): -0.116 -0.264 1.131 0.443 -0.586 -0.418 RESID 160 (S): 0.893 -0.297 0.190 -0.736 -0.065 0.458 RESID 161 (L): -3.097 -0.172 1.278 -0.423 -1.542 -0.217 RESID 162 (A): -0.012 0.055 3.134 -0.466 -0.582 0.369 RESID 163 (S): 3.108 -0.195 2.036 0.059 -0.873 0.425 RESID 164 (Y): 0.627 -0.123 -0.296 1.454 0.279 -0.033 RESID 165 (G): -1.237 ----- -0.870 -0.430 ----- 0.533 RESID 166 (L): -2.650 -0.057 -0.229 0.844 2.205 -1.255 RESID 167 (K): -2.207 -0.113 -1.077 -0.219 1.334 0.798 RESID 168 (D): -3.894 -0.195 -0.303 -0.264 1.362 -0.429 RESID 169 (G): 0.131 ----- 0.500 0.075 ----- 0.279 RESID 170 (D): -0.294 -0.136 -0.337 0.507 -0.160 0.033 RESID 171 (V): -2.594 0.080 0.806 -1.056 -0.242 -0.355 RESID 172 (V): 3.061 -0.411 -1.090 0.367 -0.526 -0.040 RESID 173 (I): 2.654 0.006 0.011 -0.632 -0.486 -0.385 RESID 174 (L): 0.619 0.037 0.281 -0.225 -0.137 -0.239 RESID 175 (R): -1.186 -0.019 -0.160 -0.835 0.953 -0.317 DATA CS_STAT_INFO N RMS: 2.418 ppm Count: 77 Average Difference: 0.109 +/- 2.431 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 84 Average Difference: 0.087 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 1.044 ppm Count: 78 Average Difference: -0.472 +/- 0.937 ppm DATA CS_STAT_INFO CA RMS: 0.761 ppm Count: 81 Average Difference: 0.191 +/- 0.741 ppm DATA CS_STAT_INFO CB RMS: 1.105 ppm Count: 77 Average Difference: 0.341 +/- 1.058 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 77 Average Difference: 0.118 +/- 0.454 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 174.808 0.670 RESID 95 (H): CA 56.175 56.175 56.588 -0.413 RESID 95 (H): CB 30.684 30.684 30.531 0.153 RESID 96 (I): N 123.708 123.708 119.268 4.440 RESID 96 (I): HA 3.996 3.996 4.702 -0.706 RESID 96 (I): C 176.138 176.138 174.591 1.547 RESID 96 (I): CA 60.581 60.581 60.664 -0.083 RESID 96 (I): CB 38.432 38.432 40.368 -1.936 RESID 96 (I): H 8.059 8.059 7.597 0.462 RESID 97 (E): N 125.458 125.458 120.579 4.879 RESID 97 (E): HA 4.513 4.513 4.432 0.081 RESID 97 (E): C 177.116 177.116 176.553 0.563 RESID 97 (E): CA 56.439 56.439 55.796 0.643 RESID 97 (E): CB 30.017 30.017 30.271 -0.254 RESID 97 (E): H 8.444 8.444 8.857 -0.413 RESID 98 (G): N 110.618 110.618 109.674 0.944 RESID 98 (G): C 174.104 174.104 174.249 -0.145 RESID 98 (G): CA 45.110 45.110 44.808 0.302 RESID 98 (G): H 8.382 8.382 7.977 0.405 RESID 99 (R): N 120.507 120.507 120.080 0.427 RESID 99 (R): HA 4.202 4.202 3.941 0.261 RESID 99 (R): C 175.895 175.895 174.505 1.390 RESID 99 (R): CA 55.354 55.354 56.994 -1.640 RESID 99 (R): CB 30.396 30.396 29.424 0.972 RESID 99 (R): H 8.133 8.133 8.537 -0.404 RESID 100 (H): N 119.799 119.799 111.380 8.419 RESID 100 (H): HA 4.867 4.867 4.991 -0.124 RESID 100 (H): C 174.942 174.942 173.368 1.574 RESID 100 (H): CA 55.327 55.327 54.474 0.853 RESID 100 (H): CB 31.634 31.634 32.139 -0.505 RESID 100 (H): H 7.957 7.957 7.197 0.760 RESID 101 (M): N 119.170 119.170 115.265 3.905 RESID 101 (M): HA 4.538 4.538 5.019 -0.481 RESID 101 (M): C 172.869 172.869 173.648 -0.779 RESID 101 (M): CA 54.364 54.364 54.235 0.129 RESID 101 (M): CB 35.740 35.740 37.021 -1.281 RESID 101 (M): H 8.809 8.809 9.130 -0.321 RESID 102 (L): N 125.664 125.664 122.211 3.453 RESID 102 (L): HA 4.917 4.917 5.227 -0.310 RESID 102 (L): C 176.723 176.723 174.777 1.946 RESID 102 (L): CA 53.679 53.679 53.658 0.021 RESID 102 (L): CB 42.939 42.939 44.818 -1.879 RESID 102 (L): H 9.121 9.121 9.160 -0.039 RESID 103 (L): N 125.678 125.678 126.188 -0.510 RESID 103 (L): HA 4.978 4.978 5.022 -0.044 RESID 103 (L): C 176.426 176.426 175.819 0.607 RESID 103 (L): CA 52.540 52.540 53.449 -0.909 RESID 103 (L): CB 44.909 44.909 46.317 -1.408 RESID 103 (L): H 8.747 8.747 9.411 -0.664 RESID 104 (T): N 119.440 119.440 118.483 0.957 RESID 104 (T): HA 4.417 4.417 4.867 -0.450 RESID 104 (T): C 171.950 171.950 173.363 -1.413 RESID 104 (T): CA 62.365 62.365 62.354 0.011 RESID 104 (T): CB 69.608 69.608 70.112 -0.504 RESID 104 (T): H 8.416 8.416 9.073 -0.657 RESID 105 (V): N 127.426 127.426 125.816 1.610 RESID 105 (V): HA 4.559 4.559 4.884 -0.325 RESID 105 (V): C 174.685 174.685 173.701 0.984 RESID 105 (V): CA 60.031 60.031 60.931 -0.900 RESID 105 (V): CB 31.897 31.897 34.063 -2.166 RESID 105 (V): H 8.956 8.956 8.985 -0.029 RESID 106 (Y): N 127.513 127.513 129.836 -2.323 RESID 106 (Y): HA 4.801 4.801 5.047 -0.246 RESID 106 (Y): C 174.460 174.460 173.698 0.762 RESID 106 (Y): CA 55.620 55.620 54.652 0.968 RESID 106 (Y): CB 38.878 38.878 40.163 -1.285 RESID 106 (Y): H 8.693 8.693 9.345 -0.652 RESID 107 (C): N 124.214 124.214 128.520 -4.306 RESID 107 (C): HA 5.482 5.482 5.159 0.323 RESID 107 (C): C 174.009 174.009 172.909 1.100 RESID 107 (C): CA 56.129 56.129 55.925 0.204 RESID 107 (C): CB 28.919 28.919 29.539 -0.620 RESID 107 (C): H 8.931 8.931 9.258 -0.327 RESID 108 (V): N 127.025 127.025 128.422 -1.397 RESID 108 (V): HA 4.487 4.487 4.298 0.189 RESID 108 (V): C 176.608 176.608 174.054 2.554 RESID 108 (V): CA 61.041 61.041 60.853 0.188 RESID 108 (V): CB 33.145 33.145 34.130 -0.985 RESID 108 (V): H 8.619 8.619 9.027 -0.408 RESID 109 (R): N 124.574 124.574 124.480 0.094 RESID 109 (R): HA 4.353 4.353 4.777 -0.424 RESID 109 (R): C 178.919 178.919 176.964 1.955 RESID 109 (R): CA 56.248 56.248 54.432 1.816 RESID 109 (R): CB 31.000 31.000 33.737 -2.737 RESID 109 (R): H 8.626 8.626 8.693 -0.067 RESID 110 (R): N 121.981 121.981 124.549 -2.568 RESID 110 (R): HA 3.975 3.975 4.039 -0.064 RESID 110 (R): C 176.883 176.883 176.483 0.400 RESID 110 (R): CA 58.415 58.415 58.567 -0.152 RESID 110 (R): CB 29.350 29.350 29.895 -0.545 RESID 110 (R): H 8.600 8.600 8.989 -0.389 RESID 111 (D): N 115.829 115.829 117.257 -1.428 RESID 111 (D): HA 4.328 4.328 4.559 -0.231 RESID 111 (D): C 176.670 176.670 175.986 0.684 RESID 111 (D): CA 53.132 53.132 53.942 -0.810 RESID 111 (D): CB 39.193 39.193 40.260 -1.067 RESID 111 (D): H 7.618 7.618 7.895 -0.277 RESID 112 (L): N 113.260 113.260 116.671 -3.411 RESID 112 (L): HA 3.784 3.784 3.949 -0.165 RESID 112 (L): C 177.162 177.162 177.132 0.030 RESID 112 (L): CA 56.737 56.737 55.575 1.161 RESID 112 (L): CB 38.223 38.223 39.648 -1.425 RESID 112 (L): H 8.031 8.031 7.695 0.336 RESID 113 (S): N 116.989 116.989 114.337 2.652 RESID 113 (S): HA 4.267 4.267 4.445 -0.178 RESID 113 (S): C 173.074 173.074 174.821 -1.747 RESID 113 (S): CA 58.927 58.927 58.221 0.706 RESID 113 (S): CB 63.590 63.590 63.286 0.304 RESID 113 (S): H 8.226 8.226 8.431 -0.205 RESID 114 (E): N 118.423 118.423 118.707 -0.284 RESID 114 (E): HA 5.445 5.445 4.596 0.849 RESID 114 (E): C 176.914 176.914 175.131 1.783 RESID 114 (E): CA 54.456 54.456 55.661 -1.205 RESID 114 (E): CB 33.419 33.419 30.747 2.672 RESID 114 (E): H 8.278 8.278 7.820 0.458 RESID 115 (V): N 120.536 120.536 121.332 -0.796 RESID 115 (V): HA 4.476 4.476 4.615 -0.139 RESID 115 (V): C 173.316 173.316 173.816 -0.500 RESID 115 (V): CA 60.669 60.669 60.861 -0.192 RESID 115 (V): CB 35.186 35.186 34.995 0.191 RESID 115 (V): H 8.591 8.591 8.863 -0.272 RESID 116 (T): N 120.039 120.039 121.129 -1.090 RESID 116 (T): HA 5.472 5.472 5.467 0.005 RESID 116 (T): C 173.805 173.805 173.759 0.046 RESID 116 (T): CA 59.714 59.714 59.525 0.189 RESID 116 (T): CB 70.772 70.772 69.934 0.838 RESID 116 (T): H 8.286 8.286 8.218 0.068 RESID 117 (F): N 121.867 121.867 123.130 -1.263 RESID 117 (F): HA 4.894 4.894 5.005 -0.111 RESID 117 (F): C 172.895 172.895 173.009 -0.114 RESID 117 (F): CA 55.477 55.477 56.180 -0.703 RESID 117 (F): CB 40.117 40.117 41.447 -1.330 RESID 117 (F): H 8.370 8.370 8.767 -0.397 RESID 118 (S): N 114.737 114.737 116.042 -1.305 RESID 118 (S): HA 5.466 5.466 5.407 0.059 RESID 118 (S): C 173.624 173.624 173.234 0.390 RESID 118 (S): CA 56.619 56.619 57.791 -1.172 RESID 118 (S): CB 65.014 65.014 65.616 -0.602 RESID 118 (S): H 8.637 8.637 8.517 0.120 RESID 119 (L): N 123.080 123.080 122.885 0.195 RESID 119 (L): HA 4.697 4.697 4.840 -0.143 RESID 119 (L): C 174.640 174.640 174.556 0.084 RESID 119 (L): CA 53.535 53.535 53.988 -0.453 RESID 119 (L): CB 46.771 46.771 46.175 0.596 RESID 119 (L): H 9.007 9.007 9.191 -0.184 RESID 120 (Q): N 123.739 123.739 121.796 1.943 RESID 120 (Q): HA 5.006 5.006 5.398 -0.392 RESID 120 (Q): C 175.709 175.709 174.662 1.047 RESID 120 (Q): CA 54.483 54.483 54.540 -0.057 RESID 120 (Q): CB 29.297 29.297 30.441 -1.144 RESID 120 (Q): H 8.479 8.479 8.159 0.320 RESID 121 (V): N 118.873 118.873 116.881 1.992 RESID 121 (V): HA 4.382 4.382 4.201 0.181 RESID 121 (V): C 173.572 173.572 173.977 -0.405 RESID 121 (V): CA 58.134 58.134 59.417 -1.283 RESID 121 (V): CB 35.283 35.283 35.741 -0.458 RESID 121 (V): H 8.846 8.846 9.096 -0.250 RESID 122 (D): N 121.269 121.269 121.151 0.118 RESID 122 (D): HA 4.466 4.466 4.840 -0.374 RESID 122 (D): C 176.911 176.911 177.747 -0.836 RESID 122 (D): CA 52.878 52.878 54.502 -1.624 RESID 122 (D): CB 41.943 41.943 42.120 -0.177 RESID 122 (D): H 6.289 6.289 8.400 -2.111 RESID 123 (A): N 126.066 126.066 121.983 4.083 RESID 123 (A): HA 3.777 3.777 4.084 -0.307 RESID 123 (A): C 177.018 177.018 177.493 -0.475 RESID 123 (A): CA 54.607 54.607 55.021 -0.414 RESID 123 (A): CB 18.923 18.923 19.256 -0.333 RESID 123 (A): H 8.468 8.468 8.725 -0.257 RESID 124 (D): N 112.700 112.700 113.897 -1.197 RESID 124 (D): HA 4.662 4.662 4.506 0.156 RESID 124 (D): C 177.275 177.275 175.361 1.914 RESID 124 (D): CA 53.813 53.813 53.363 0.450 RESID 124 (D): CB 40.198 40.198 40.217 -0.019 RESID 124 (D): H 8.342 8.342 8.511 -0.169 RESID 125 (F): N 121.605 121.605 122.485 -0.880 RESID 125 (F): HA 4.511 4.511 4.354 0.157 RESID 125 (F): C 176.641 176.641 174.996 1.645 RESID 125 (F): CA 56.208 56.208 59.036 -2.828 RESID 125 (F): CB 38.709 38.709 40.044 -1.335 RESID 125 (F): H 7.806 7.806 7.375 0.431 RESID 126 (E): N 120.745 120.745 126.035 -5.290 RESID 126 (E): HA 4.217 4.217 4.456 -0.239 RESID 126 (E): C 179.341 179.341 177.369 1.972 RESID 126 (E): CA 55.994 55.994 56.232 -0.238 RESID 126 (E): CB 30.893 30.893 31.163 -0.270 RESID 126 (E): H 8.452 8.452 8.110 0.342 RESID 127 (L): N 123.653 123.653 123.729 -0.076 RESID 127 (L): HA 4.004 4.004 4.205 -0.201 RESID 127 (L): C 179.438 179.438 178.523 0.915 RESID 127 (L): CA 58.474 58.474 58.452 0.022 RESID 127 (L): CB 43.065 43.065 42.220 0.845 RESID 127 (L): H 8.395 8.395 8.695 -0.300 RESID 128 (H): N 116.073 116.073 119.067 -2.994 RESID 128 (H): HA 4.001 4.001 4.198 -0.197 RESID 128 (H): C 177.697 177.697 177.427 0.270 RESID 128 (H): CA 59.863 59.863 60.306 -0.443 RESID 128 (H): CB 29.995 29.995 29.563 0.432 RESID 128 (H): H 8.911 8.911 8.356 0.555 RESID 129 (N): N 118.835 118.835 117.400 1.435 RESID 129 (N): HA 4.298 4.298 4.309 -0.011 RESID 129 (N): C 177.857 177.857 177.589 0.268 RESID 129 (N): CA 55.210 55.210 55.318 -0.108 RESID 129 (N): CB 38.223 38.223 37.674 0.549 RESID 129 (N): H 6.621 6.621 8.247 -1.626 RESID 130 (F): N 121.265 121.265 121.951 -0.686 RESID 130 (F): HA 4.265 4.265 4.552 -0.287 RESID 130 (F): C 177.165 177.165 177.403 -0.238 RESID 130 (F): CA 61.025 61.025 61.157 -0.133 RESID 130 (F): CB 39.731 39.731 39.230 0.500 RESID 130 (F): H 7.787 7.787 8.671 -0.884 RESID 131 (R): N 119.461 119.461 119.377 0.084 RESID 131 (R): HA 3.468 3.468 3.925 -0.457 RESID 131 (R): C 178.925 178.925 178.947 -0.022 RESID 131 (R): CA 59.998 59.998 59.366 0.632 RESID 131 (R): CB 30.125 30.125 29.994 0.131 RESID 131 (R): H 8.896 8.896 8.430 0.466 RESID 132 (A): N 121.581 121.581 123.029 -1.448 RESID 132 (A): HA 4.075 4.075 3.996 0.079 RESID 132 (A): C 180.711 180.711 179.197 1.514 RESID 132 (A): CA 54.921 54.921 55.001 -0.080 RESID 132 (A): CB 17.632 17.632 18.388 -0.756 RESID 132 (A): H 7.396 7.396 7.652 -0.256 RESID 133 (L): N 119.857 119.857 119.830 0.027 RESID 133 (L): HA 4.048 4.048 4.168 -0.120 RESID 133 (L): C 179.789 179.789 178.306 1.483 RESID 133 (L): CA 57.419 57.419 57.966 -0.547 RESID 133 (L): CB 42.038 42.038 41.980 0.058 RESID 133 (L): H 7.583 7.583 8.343 -0.760 RESID 134 (C): N 115.570 115.570 116.833 -1.263 RESID 134 (C): HA 3.823 3.823 4.223 -0.400 RESID 134 (C): C 178.409 178.409 176.894 1.515 RESID 134 (C): CA 64.044 64.044 61.273 2.772 RESID 134 (C): CB 26.908 26.908 26.369 0.539 RESID 134 (C): H 7.861 7.861 8.311 -0.450 RESID 135 (E): N 124.038 124.038 123.655 0.383 RESID 135 (E): HA 3.934 3.934 4.246 -0.312 RESID 135 (E): C 178.661 178.661 178.676 -0.015 RESID 135 (E): CA 58.914 58.914 59.161 -0.247 RESID 135 (E): CB 29.255 29.255 29.581 -0.326 RESID 135 (E): H 7.791 7.791 7.947 -0.156 RESID 136 (L): N 120.552 120.552 120.239 0.313 RESID 136 (L): HA 3.857 3.857 3.949 -0.092 RESID 136 (L): C 179.347 179.347 178.775 0.572 RESID 136 (L): CA 57.596 57.596 57.719 -0.123 RESID 136 (L): CB 41.456 41.456 42.100 -0.644 RESID 136 (L): H 7.440 7.440 7.935 -0.495 RESID 137 (E): N 114.580 114.580 117.214 -2.634 RESID 137 (E): HA 3.811 3.811 3.938 -0.127 RESID 137 (E): C 177.943 177.943 178.517 -0.574 RESID 137 (E): CA 56.935 56.935 58.365 -1.431 RESID 137 (E): CB 29.097 29.097 29.401 -0.304 RESID 137 (E): H 7.363 7.363 7.816 -0.453 RESID 138 (S): N 110.577 110.577 112.843 -2.266 RESID 138 (S): HA 4.103 4.103 4.106 -0.003 RESID 138 (S): C 175.808 175.808 175.691 0.117 RESID 138 (S): CA 59.314 59.314 58.672 0.642 RESID 138 (S): CB 66.341 66.341 63.872 2.469 RESID 138 (S): H 7.731 7.731 7.872 -0.141 RESID 139 (G): N 112.370 112.370 108.904 3.466 RESID 139 (G): C 174.111 174.111 173.830 0.281 RESID 139 (G): CA 45.527 45.527 45.595 -0.068 RESID 139 (G): H 7.997 7.997 8.013 -0.016 RESID 140 (I): N 123.665 123.665 120.425 3.240 RESID 140 (I): HA 4.147 4.147 4.417 -0.270 RESID 140 (I): CA 58.157 58.157 57.653 0.504 RESID 140 (I): CB 38.769 38.769 40.761 -1.992 RESID 140 (I): H 8.039 8.039 7.345 0.694 RESID 141 (P): HA 4.039 4.039 4.429 -0.390 RESID 141 (P): C 178.482 178.482 176.411 2.071 RESID 141 (P): CA 62.804 62.804 63.073 -0.269 RESID 141 (P): CB 31.975 31.975 31.635 0.340 RESID 142 (A): N 128.827 128.827 129.294 -0.467 RESID 142 (A): HA 4.058 4.058 4.126 -0.068 RESID 142 (A): C 180.067 180.067 179.064 1.003 RESID 142 (A): CA 53.983 53.983 54.532 -0.549 RESID 142 (A): CB 18.781 18.781 18.861 -0.080 RESID 142 (A): H 9.166 9.166 9.424 -0.258 RESID 143 (A): N 118.038 118.038 120.209 -2.171 RESID 143 (A): HA 4.079 4.079 4.080 -0.001 RESID 143 (A): C 178.775 178.775 178.501 0.274 RESID 143 (A): CA 54.036 54.036 54.269 -0.233 RESID 143 (A): CB 18.655 18.655 18.522 0.133 RESID 143 (A): H 8.494 8.494 7.746 0.748 RESID 144 (E): N 114.118 114.118 117.610 -3.492 RESID 144 (E): HA 4.397 4.397 4.424 -0.027 RESID 144 (E): C 176.061 176.061 175.710 0.351 RESID 144 (E): CA 54.972 54.972 56.190 -1.218 RESID 144 (E): CB 30.716 30.716 29.463 1.253 RESID 144 (E): H 7.722 7.722 7.753 -0.031 RESID 145 (S): N 113.079 113.079 112.930 0.149 RESID 145 (S): HA 4.591 4.591 5.173 -0.582 RESID 145 (S): C 173.880 173.880 172.795 1.085 RESID 145 (S): CA 57.641 57.641 56.452 1.189 RESID 145 (S): CB 64.948 64.948 66.543 -1.595 RESID 145 (S): H 7.335 7.335 7.757 -0.422 RESID 146 (Q): N 121.084 121.084 120.183 0.901 RESID 146 (Q): HA 4.507 4.507 4.721 -0.214 RESID 146 (Q): C 174.580 174.580 173.685 0.895 RESID 146 (Q): CA 54.282 54.282 54.535 -0.253 RESID 146 (Q): CB 31.119 31.119 32.508 -1.389 RESID 146 (Q): H 8.729 8.729 8.425 0.304 RESID 147 (I): N 125.168 125.168 124.846 0.322 RESID 147 (I): HA 4.896 4.896 5.087 -0.191 RESID 147 (I): C 175.032 175.032 173.684 1.348 RESID 147 (I): CA 59.471 59.471 59.540 -0.069 RESID 147 (I): CB 38.420 38.420 40.817 -2.397 RESID 147 (I): H 8.883 8.883 8.715 0.168 RESID 148 (V): N 128.681 128.681 128.568 0.113 RESID 148 (V): HA 4.450 4.450 4.869 -0.419 RESID 148 (V): C 174.563 174.563 173.640 0.923 RESID 148 (V): CA 60.788 60.788 60.930 -0.142 RESID 148 (V): CB 34.290 34.290 35.077 -0.787 RESID 148 (V): H 9.540 9.540 9.131 0.409 RESID 149 (Y): N 126.782 126.782 127.251 -0.469 RESID 149 (Y): HA 4.954 4.954 4.996 -0.042 RESID 149 (Y): C 174.821 174.821 174.767 0.054 RESID 149 (Y): CA 55.326 55.326 56.585 -1.259 RESID 149 (Y): CB 41.734 41.734 42.580 -0.846 RESID 149 (Y): H 8.531 8.531 9.116 -0.585 RESID 150 (A): N 133.938 133.938 130.038 3.900 RESID 150 (A): HA 3.566 3.566 3.582 -0.016 RESID 150 (A): C 176.721 176.721 176.588 0.133 RESID 150 (A): CA 52.615 52.615 52.746 -0.131 RESID 150 (A): CB 15.629 15.629 17.038 -1.409 RESID 150 (A): H 8.859 8.859 8.830 0.029 RESID 151 (E): N 106.551 106.551 112.498 -5.947 RESID 151 (E): HA 3.427 3.427 3.809 -0.382 RESID 151 (E): C 175.774 175.774 176.076 -0.302 RESID 151 (E): CA 57.574 57.574 57.835 -0.261 RESID 151 (E): CB 27.549 27.549 28.390 -0.841 RESID 151 (E): H 8.234 8.234 8.711 -0.477 RESID 152 (R): N 122.088 122.088 118.280 3.808 RESID 152 (R): HA 4.861 4.861 4.893 -0.032 RESID 152 (R): CA 52.541 52.541 53.040 -0.499 RESID 152 (R): CB 31.736 31.736 32.478 -0.743 RESID 152 (R): H 7.940 7.940 7.773 0.167 RESID 153 (P): HA 4.828 4.828 4.912 -0.084 RESID 153 (P): C 177.060 177.060 176.325 0.735 RESID 153 (P): CA 61.661 61.661 62.502 -0.841 RESID 153 (P): CB 31.416 31.416 32.575 -1.159 RESID 154 (L): N 125.156 125.156 122.282 2.874 RESID 154 (L): HA 4.281 4.281 4.539 -0.258 RESID 154 (L): C 177.761 177.761 177.461 0.300 RESID 154 (L): CA 53.544 53.544 54.743 -1.199 RESID 154 (L): CB 39.677 39.677 42.092 -2.415 RESID 154 (L): H 8.886 8.886 8.342 0.544 RESID 155 (T): N 111.734 111.734 112.917 -1.183 RESID 155 (T): HA 4.334 4.334 4.468 -0.134 RESID 155 (T): C 174.355 174.355 175.341 -0.986 RESID 155 (T): CA 61.826 61.826 62.081 -0.255 RESID 155 (T): CB 69.814 69.814 70.266 -0.452 RESID 155 (T): H 8.000 8.000 8.490 -0.490 RESID 156 (D): N 121.645 121.645 124.813 -3.168 RESID 156 (D): HA 4.881 4.881 4.815 0.066 RESID 156 (D): CA 52.666 52.666 53.448 -0.782 RESID 156 (D): CB 40.535 40.535 41.113 -0.578 RESID 156 (D): H 7.662 7.662 8.155 -0.493 RESID 157 (N): HA 4.585 4.585 4.611 -0.026 RESID 157 (N): C 176.048 176.048 175.966 0.082 RESID 157 (N): CA 54.889 54.889 55.122 -0.233 RESID 157 (N): CB 38.879 38.879 38.297 0.582 RESID 158 (H): N 116.116 116.116 120.636 -4.520 RESID 158 (H): HA 4.910 4.910 4.957 -0.047 RESID 158 (H): C 174.432 174.432 175.697 -1.265 RESID 158 (H): CA 55.464 55.464 56.237 -0.773 RESID 158 (H): CB 28.919 28.919 30.341 -1.422 RESID 158 (H): H 8.422 8.422 8.019 0.403 RESID 159 (R): N 120.591 120.591 119.981 0.610 RESID 159 (R): HA 4.292 4.292 4.139 0.153 RESID 159 (R): C 176.068 176.068 175.803 0.265 RESID 159 (R): CA 54.829 54.829 56.931 -2.102 RESID 159 (R): CB 31.660 31.660 31.042 0.618 RESID 159 (R): H 7.092 7.092 7.715 -0.623 RESID 160 (S): N 118.074 118.074 116.096 1.978 RESID 160 (S): HA 4.947 4.947 4.897 0.050 RESID 160 (S): C 176.459 176.459 176.690 -0.231 RESID 160 (S): CA 56.232 56.232 57.525 -1.293 RESID 160 (S): CB 65.085 65.085 64.724 0.361 RESID 160 (S): H 8.658 8.658 8.184 0.474 RESID 161 (L): N 119.816 119.816 121.937 -2.121 RESID 161 (L): HA 3.948 3.948 4.146 -0.198 RESID 161 (L): C 180.140 180.140 178.564 1.576 RESID 161 (L): CA 58.003 58.003 57.858 0.145 RESID 161 (L): CB 39.545 39.545 41.070 -1.525 RESID 161 (L): H 8.404 8.404 8.827 -0.423 RESID 162 (A): N 119.775 119.775 121.244 -1.469 RESID 162 (A): HA 4.034 4.034 3.979 0.055 RESID 162 (A): C 182.331 182.331 179.201 3.130 RESID 162 (A): CA 54.506 54.506 54.817 -0.311 RESID 162 (A): CB 17.924 17.924 18.139 -0.215 RESID 162 (A): H 8.637 8.637 7.833 0.804 RESID 163 (S): N 116.587 116.587 113.598 2.989 RESID 163 (S): HA 4.076 4.076 4.173 -0.097 RESID 163 (S): C 177.404 177.404 175.328 2.076 RESID 163 (S): CA 60.665 60.665 61.115 -0.450 RESID 163 (S): CB 62.215 62.215 63.062 -0.847 RESID 163 (S): H 8.140 8.140 7.600 0.540 RESID 164 (Y): N 120.891 120.891 117.802 3.089 RESID 164 (Y): HA 4.465 4.465 4.474 -0.009 RESID 164 (Y): C 175.911 175.911 176.266 -0.355 RESID 164 (Y): CA 59.970 59.970 58.047 1.923 RESID 164 (Y): CB 39.150 39.150 39.076 0.074 RESID 164 (Y): H 7.635 7.635 7.587 0.048 RESID 165 (G): N 106.365 106.365 107.784 -1.419 RESID 165 (G): C 173.834 173.834 174.705 -0.871 RESID 165 (G): CA 44.773 44.773 45.159 -0.386 RESID 165 (G): H 7.868 7.868 7.641 0.227 RESID 166 (L): N 119.882 119.882 120.954 -1.072 RESID 166 (L): HA 3.905 3.905 4.179 -0.274 RESID 166 (L): C 175.688 175.688 176.805 -1.117 RESID 166 (L): CA 55.780 55.780 54.962 0.819 RESID 166 (L): CB 42.281 42.281 39.829 2.452 RESID 166 (L): H 6.595 6.595 7.813 -1.218 RESID 167 (K): N 119.566 119.566 122.790 -3.224 RESID 167 (K): HA 4.447 4.447 4.260 0.187 RESID 167 (K): C 174.800 174.800 176.260 -1.460 RESID 167 (K): CA 53.843 53.843 55.425 -1.582 RESID 167 (K): CB 35.493 35.493 33.604 1.889 RESID 167 (K): H 8.570 8.570 8.020 0.550 RESID 168 (D): N 116.485 116.485 120.704 -4.219 RESID 168 (D): HA 4.140 4.140 4.386 -0.246 RESID 168 (D): C 177.544 177.544 177.831 -0.287 RESID 168 (D): CA 56.207 56.207 56.351 -0.144 RESID 168 (D): CB 42.007 42.007 40.624 1.383 RESID 168 (D): H 8.054 8.054 8.495 -0.441 RESID 169 (G): N 114.942 114.942 116.371 -1.429 RESID 169 (G): C 175.186 175.186 174.965 0.221 RESID 169 (G): CA 44.889 44.889 44.762 0.127 RESID 169 (G): H 9.146 9.146 9.022 0.124 RESID 170 (D): N 122.110 122.110 122.760 -0.650 RESID 170 (D): HA 4.731 4.731 4.844 -0.113 RESID 170 (D): C 174.550 174.550 175.359 -0.809 RESID 170 (D): CA 54.913 54.913 55.191 -0.278 RESID 170 (D): CB 42.308 42.308 42.273 0.035 RESID 170 (D): H 8.001 8.001 8.072 -0.071 RESID 171 (V): N 117.379 117.379 121.330 -3.951 RESID 171 (V): HA 5.072 5.072 4.725 0.347 RESID 171 (V): C 176.316 176.316 175.647 0.669 RESID 171 (V): CA 59.735 59.735 61.712 -1.977 RESID 171 (V): CB 34.001 34.001 33.201 0.800 RESID 171 (V): H 7.962 7.962 8.383 -0.421 RESID 172 (V): N 122.434 122.434 126.679 -4.245 RESID 172 (V): HA 4.660 4.660 4.613 0.047 RESID 172 (V): C 173.454 173.454 174.848 -1.394 RESID 172 (V): CA 59.462 59.462 61.007 -1.545 RESID 172 (V): CB 34.809 34.809 34.777 0.032 RESID 172 (V): H 8.931 8.931 9.181 -0.250 RESID 173 (I): N 124.245 124.245 125.287 -1.042 RESID 173 (I): HA 5.041 5.041 4.842 0.199 RESID 173 (I): C 174.643 174.643 174.175 0.468 RESID 173 (I): CA 59.098 59.098 59.965 -0.867 RESID 173 (I): CB 39.799 39.799 40.226 -0.427 RESID 173 (I): H 8.647 8.647 9.253 -0.606 RESID 174 (L): N 129.949 129.949 128.672 1.277 RESID 174 (L): HA 5.218 5.218 5.177 0.041 RESID 174 (L): C 175.100 175.100 174.496 0.604 RESID 174 (L): CA 53.187 53.187 53.395 -0.208 RESID 174 (L): CB 45.157 45.157 45.748 -0.591 RESID 174 (L): H 8.906 8.906 9.145 -0.239 RESID 175 (R): N 124.110 124.110 125.513 -1.403 RESID 175 (R): HA 5.037 5.037 4.965 0.072 RESID 175 (R): C 174.849 174.849 175.416 -0.567 RESID 175 (R): CA 54.087 54.087 54.512 -0.425 RESID 175 (R): CB 32.882 32.882 31.853 1.029 RESID 175 (R): H 8.995 8.995 9.243 -0.248 N HA C CA CB H RESID 96 (I): 4.440 -0.706 1.547 -0.083 -1.936 0.462 RESID 97 (E): 4.879 0.081 0.563 0.643 -0.254 -0.413 RESID 98 (G): 0.944 ----- -0.145 0.302 ----- 0.405 RESID 99 (R): 0.427 0.261 1.390 -1.640 0.972 -0.404 RESID 100 (H): 8.419 -0.124 1.574 0.853 -0.505 0.760 RESID 101 (M): 3.905 -0.481 -0.779 0.129 -1.281 -0.321 RESID 102 (L): 3.453 -0.310 1.946 0.021 -1.879 -0.039 RESID 103 (L): -0.510 -0.044 0.607 -0.909 -1.408 -0.664 RESID 104 (T): 0.957 -0.450 -1.413 0.011 -0.504 -0.657 RESID 105 (V): 1.610 -0.325 0.984 -0.900 -2.166 -0.029 RESID 106 (Y): -2.323 -0.246 0.762 0.968 -1.285 -0.652 RESID 107 (C): -4.306 0.323 1.100 0.204 -0.620 -0.327 RESID 108 (V): -1.397 0.189 2.554 0.188 -0.985 -0.408 RESID 109 (R): 0.094 -0.424 1.955 1.816 -2.737 -0.067 RESID 110 (R): -2.568 -0.064 0.400 -0.152 -0.545 -0.389 RESID 111 (D): -1.428 -0.231 0.684 -0.810 -1.067 -0.277 RESID 112 (L): -3.411 -0.165 0.030 1.161 -1.425 0.336 RESID 113 (S): 2.652 -0.178 -1.747 0.706 0.304 -0.205 RESID 114 (E): -0.284 0.849 1.783 -1.205 2.672 0.458 RESID 115 (V): -0.796 -0.139 -0.500 -0.192 0.191 -0.272 RESID 116 (T): -1.090 0.005 0.046 0.189 0.838 0.068 RESID 117 (F): -1.263 -0.111 -0.114 -0.703 -1.330 -0.397 RESID 118 (S): -1.305 0.059 0.390 -1.172 -0.602 0.120 RESID 119 (L): 0.195 -0.143 0.084 -0.453 0.596 -0.184 RESID 120 (Q): 1.943 -0.392 1.047 -0.057 -1.144 0.320 RESID 121 (V): 1.992 0.181 -0.405 -1.283 -0.458 -0.250 RESID 122 (D): 0.118 -0.374 -0.836 -1.624 -0.177 -2.111 RESID 123 (A): 4.083 -0.307 -0.475 -0.414 -0.333 -0.257 RESID 124 (D): -1.197 0.156 1.914 0.450 -0.019 -0.169 RESID 125 (F): -0.880 0.157 1.645 -2.828 -1.335 0.431 RESID 126 (E): -5.290 -0.239 1.972 -0.238 -0.270 0.342 RESID 127 (L): -0.076 -0.201 0.915 0.022 0.845 -0.300 RESID 128 (H): -2.994 -0.197 0.270 -0.443 0.432 0.555 RESID 129 (N): 1.435 -0.011 0.268 -0.108 0.549 -1.626 RESID 130 (F): -0.686 -0.287 -0.238 -0.133 0.500 -0.884 RESID 131 (R): 0.084 -0.457 -0.022 0.632 0.131 0.466 RESID 132 (A): -1.448 0.079 1.514 -0.080 -0.756 -0.256 RESID 133 (L): 0.027 -0.120 1.483 -0.547 0.058 -0.760 RESID 134 (C): -1.263 -0.400 1.515 2.772 0.539 -0.450 RESID 135 (E): 0.383 -0.312 -0.015 -0.247 -0.326 -0.156 RESID 136 (L): 0.313 -0.092 0.572 -0.123 -0.644 -0.495 RESID 137 (E): -2.634 -0.127 -0.574 -1.431 -0.304 -0.453 RESID 138 (S): -2.266 -0.003 0.117 0.642 2.469 -0.141 RESID 139 (G): 3.466 ----- 0.281 -0.068 ----- -0.016 RESID 140 (I): 3.240 -0.270 ----- 0.504 -1.992 0.694 RESID 141 (P): ----- -0.390 2.071 -0.269 0.340 ----- RESID 142 (A): -0.467 -0.068 1.003 -0.549 -0.080 -0.258 RESID 143 (A): -2.171 -0.001 0.274 -0.233 0.133 0.748 RESID 144 (E): -3.492 -0.027 0.351 -1.218 1.253 -0.031 RESID 145 (S): 0.149 -0.582 1.085 1.189 -1.595 -0.422 RESID 146 (Q): 0.901 -0.214 0.895 -0.253 -1.389 0.304 RESID 147 (I): 0.322 -0.191 1.348 -0.069 -2.397 0.168 RESID 148 (V): 0.113 -0.419 0.923 -0.142 -0.787 0.409 RESID 149 (Y): -0.469 -0.042 0.054 -1.259 -0.846 -0.585 RESID 150 (A): 3.900 -0.016 0.133 -0.131 -1.409 0.029 RESID 151 (E): -5.947 -0.382 -0.302 -0.261 -0.841 -0.477 RESID 152 (R): 3.808 -0.032 ----- -0.499 -0.743 0.167 RESID 153 (P): ----- -0.084 0.735 -0.841 -1.159 ----- RESID 154 (L): 2.874 -0.258 0.300 -1.199 -2.415 0.544 RESID 155 (T): -1.183 -0.134 -0.986 -0.255 -0.452 -0.490 RESID 156 (D): -3.168 0.066 ----- -0.782 -0.578 -0.493 RESID 157 (N): ----- -0.026 0.082 -0.233 0.582 ----- RESID 158 (H): -4.520 -0.047 -1.265 -0.773 -1.422 0.403 RESID 159 (R): 0.610 0.153 0.265 -2.102 0.618 -0.623 RESID 160 (S): 1.978 0.050 -0.231 -1.293 0.361 0.474 RESID 161 (L): -2.121 -0.198 1.576 0.145 -1.525 -0.423 RESID 162 (A): -1.469 0.055 3.130 -0.311 -0.215 0.804 RESID 163 (S): 2.989 -0.097 2.076 -0.450 -0.847 0.540 RESID 164 (Y): 3.089 -0.009 -0.355 1.923 0.074 0.048 RESID 165 (G): -1.419 ----- -0.871 -0.386 ----- 0.227 RESID 166 (L): -1.072 -0.274 -1.117 0.819 2.452 -1.218 RESID 167 (K): -3.224 0.187 -1.460 -1.582 1.889 0.550 RESID 168 (D): -4.219 -0.246 -0.287 -0.144 1.383 -0.441 RESID 169 (G): -1.429 ----- 0.221 0.127 ----- 0.124 RESID 170 (D): -0.650 -0.113 -0.809 -0.278 0.035 -0.071 RESID 171 (V): -3.951 0.347 0.669 -1.977 0.800 -0.421 RESID 172 (V): -4.245 0.047 -1.394 -1.545 0.032 -0.250 RESID 173 (I): -1.042 0.199 0.468 -0.867 -0.427 -0.606 RESID 174 (L): 1.277 0.041 0.604 -0.208 -0.591 -0.239 RESID 175 (R): -1.403 0.072 -0.567 -0.425 1.029 -0.248 DATA CS_STAT_INFO N RMS: 2.635 ppm Count: 77 Average Difference: 0.208 +/- 2.644 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 84 Average Difference: 0.067 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 1.099 ppm Count: 78 Average Difference: -0.435 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 0.929 ppm Count: 81 Average Difference: 0.276 +/- 0.893 ppm DATA CS_STAT_INFO CB RMS: 1.151 ppm Count: 77 Average Difference: 0.335 +/- 1.108 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 77 Average Difference: 0.135 +/- 0.519 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 174.282 1.196 RESID 95 (H): CA 56.175 56.175 55.464 0.711 RESID 95 (H): CB 30.684 30.684 30.439 0.245 RESID 96 (I): N 123.708 123.708 123.846 -0.138 RESID 96 (I): HA 3.996 3.996 4.393 -0.397 RESID 96 (I): C 176.138 176.138 175.145 0.993 RESID 96 (I): CA 60.581 60.581 61.244 -0.663 RESID 96 (I): CB 38.432 38.432 39.059 -0.627 RESID 96 (I): H 8.059 8.059 8.580 -0.521 RESID 97 (E): N 125.458 125.458 126.438 -0.980 RESID 97 (E): HA 4.513 4.513 4.759 -0.246 RESID 97 (E): C 177.116 177.116 175.096 2.020 RESID 97 (E): CA 56.439 56.439 55.850 0.589 RESID 97 (E): CB 30.017 30.017 31.362 -1.345 RESID 97 (E): H 8.444 8.444 8.719 -0.275 RESID 98 (G): N 110.618 110.618 110.170 0.448 RESID 98 (G): C 174.104 174.104 172.551 1.553 RESID 98 (G): CA 45.110 45.110 44.698 0.412 RESID 98 (G): H 8.382 8.382 8.350 0.032 RESID 99 (R): N 120.507 120.507 121.149 -0.642 RESID 99 (R): HA 4.202 4.202 4.561 -0.359 RESID 99 (R): C 175.895 175.895 175.605 0.290 RESID 99 (R): CA 55.354 55.354 56.204 -0.850 RESID 99 (R): CB 30.396 30.396 30.764 -0.368 RESID 99 (R): H 8.133 8.133 8.518 -0.385 RESID 100 (H): N 119.799 119.799 119.335 0.464 RESID 100 (H): HA 4.867 4.867 4.849 0.017 RESID 100 (H): C 174.942 174.942 172.931 2.011 RESID 100 (H): CA 55.327 55.327 54.856 0.471 RESID 100 (H): CB 31.634 31.634 31.366 0.268 RESID 100 (H): H 7.957 7.957 8.012 -0.055 RESID 101 (M): N 119.170 119.170 116.133 3.037 RESID 101 (M): HA 4.538 4.538 4.781 -0.243 RESID 101 (M): C 172.869 172.869 173.507 -0.638 RESID 101 (M): CA 54.364 54.364 54.395 -0.031 RESID 101 (M): CB 35.740 35.740 36.849 -1.109 RESID 101 (M): H 8.809 8.809 9.059 -0.250 RESID 102 (L): N 125.664 125.664 122.323 3.341 RESID 102 (L): HA 4.917 4.917 5.308 -0.391 RESID 102 (L): C 176.723 176.723 174.334 2.389 RESID 102 (L): CA 53.679 53.679 53.947 -0.268 RESID 102 (L): CB 42.939 42.939 45.075 -2.135 RESID 102 (L): H 9.121 9.121 8.493 0.628 RESID 103 (L): N 125.678 125.678 125.463 0.215 RESID 103 (L): HA 4.978 4.978 5.192 -0.214 RESID 103 (L): C 176.426 176.426 175.847 0.579 RESID 103 (L): CA 52.540 52.540 53.254 -0.714 RESID 103 (L): CB 44.909 44.909 46.549 -1.640 RESID 103 (L): H 8.747 8.747 9.375 -0.628 RESID 104 (T): N 119.440 119.440 117.076 2.364 RESID 104 (T): HA 4.417 4.417 4.881 -0.464 RESID 104 (T): C 171.950 171.950 173.268 -1.318 RESID 104 (T): CA 62.365 62.365 61.931 0.434 RESID 104 (T): CB 69.608 69.608 70.540 -0.932 RESID 104 (T): H 8.416 8.416 8.994 -0.578 RESID 105 (V): N 127.426 127.426 124.315 3.111 RESID 105 (V): HA 4.559 4.559 4.525 0.034 RESID 105 (V): C 174.685 174.685 173.814 0.871 RESID 105 (V): CA 60.031 60.031 61.255 -1.224 RESID 105 (V): CB 31.897 31.897 33.352 -1.455 RESID 105 (V): H 8.956 8.956 8.954 0.002 RESID 106 (Y): N 127.513 127.513 129.637 -2.124 RESID 106 (Y): HA 4.801 4.801 4.900 -0.099 RESID 106 (Y): C 174.460 174.460 174.232 0.228 RESID 106 (Y): CA 55.620 55.620 56.080 -0.460 RESID 106 (Y): CB 38.878 38.878 39.888 -1.010 RESID 106 (Y): H 8.693 8.693 9.353 -0.660 RESID 107 (C): N 124.214 124.214 128.518 -4.304 RESID 107 (C): HA 5.482 5.482 5.174 0.308 RESID 107 (C): C 174.009 174.009 173.258 0.751 RESID 107 (C): CA 56.129 56.129 57.084 -0.955 RESID 107 (C): CB 28.919 28.919 29.190 -0.271 RESID 107 (C): H 8.931 8.931 9.260 -0.329 RESID 108 (V): N 127.025 127.025 129.432 -2.407 RESID 108 (V): HA 4.487 4.487 4.576 -0.089 RESID 108 (V): C 176.608 176.608 174.317 2.291 RESID 108 (V): CA 61.041 61.041 61.443 -0.402 RESID 108 (V): CB 33.145 33.145 34.322 -1.177 RESID 108 (V): H 8.619 8.619 9.437 -0.818 RESID 109 (R): N 124.574 124.574 126.445 -1.871 RESID 109 (R): HA 4.353 4.353 4.845 -0.492 RESID 109 (R): C 178.919 178.919 177.479 1.440 RESID 109 (R): CA 56.248 56.248 54.590 1.658 RESID 109 (R): CB 31.000 31.000 32.915 -1.915 RESID 109 (R): H 8.626 8.626 8.968 -0.342 RESID 110 (R): N 121.981 121.981 123.576 -1.595 RESID 110 (R): HA 3.975 3.975 4.213 -0.238 RESID 110 (R): C 176.883 176.883 176.488 0.395 RESID 110 (R): CA 58.415 58.415 58.451 -0.036 RESID 110 (R): CB 29.350 29.350 29.946 -0.596 RESID 110 (R): H 8.600 8.600 8.652 -0.052 RESID 111 (D): N 115.829 115.829 118.513 -2.684 RESID 111 (D): HA 4.328 4.328 4.676 -0.348 RESID 111 (D): C 176.670 176.670 175.776 0.894 RESID 111 (D): CA 53.132 53.132 52.977 0.154 RESID 111 (D): CB 39.193 39.193 40.397 -1.204 RESID 111 (D): H 7.618 7.618 7.894 -0.276 RESID 112 (L): N 113.260 113.260 118.016 -4.756 RESID 112 (L): HA 3.784 3.784 4.027 -0.243 RESID 112 (L): C 177.162 177.162 176.022 1.140 RESID 112 (L): CA 56.737 56.737 55.850 0.887 RESID 112 (L): CB 38.223 38.223 39.909 -1.686 RESID 112 (L): H 8.031 8.031 7.674 0.357 RESID 113 (S): N 116.989 116.989 113.898 3.091 RESID 113 (S): HA 4.267 4.267 4.470 -0.203 RESID 113 (S): C 173.074 173.074 174.824 -1.750 RESID 113 (S): CA 58.927 58.927 58.439 0.488 RESID 113 (S): CB 63.590 63.590 62.843 0.747 RESID 113 (S): H 8.226 8.226 8.199 0.027 RESID 114 (E): N 118.423 118.423 120.367 -1.944 RESID 114 (E): HA 5.445 5.445 4.546 0.899 RESID 114 (E): C 176.914 176.914 174.902 2.012 RESID 114 (E): CA 54.456 54.456 55.843 -1.387 RESID 114 (E): CB 33.419 33.419 30.979 2.440 RESID 114 (E): H 8.278 8.278 7.715 0.563 RESID 115 (V): N 120.536 120.536 121.954 -1.418 RESID 115 (V): HA 4.476 4.476 4.345 0.131 RESID 115 (V): C 173.316 173.316 173.488 -0.172 RESID 115 (V): CA 60.669 60.669 60.939 -0.270 RESID 115 (V): CB 35.186 35.186 35.980 -0.794 RESID 115 (V): H 8.591 8.591 8.633 -0.042 RESID 116 (T): N 120.039 120.039 120.790 -0.751 RESID 116 (T): HA 5.472 5.472 5.236 0.236 RESID 116 (T): C 173.805 173.805 173.288 0.517 RESID 116 (T): CA 59.714 59.714 59.968 -0.254 RESID 116 (T): CB 70.772 70.772 69.551 1.221 RESID 116 (T): H 8.286 8.286 7.942 0.344 RESID 117 (F): N 121.867 121.867 123.538 -1.671 RESID 117 (F): HA 4.894 4.894 5.002 -0.108 RESID 117 (F): C 172.895 172.895 173.027 -0.132 RESID 117 (F): CA 55.477 55.477 56.321 -0.844 RESID 117 (F): CB 40.117 40.117 41.399 -1.282 RESID 117 (F): H 8.370 8.370 8.568 -0.198 RESID 118 (S): N 114.737 114.737 116.363 -1.626 RESID 118 (S): HA 5.466 5.466 5.307 0.159 RESID 118 (S): C 173.624 173.624 173.048 0.576 RESID 118 (S): CA 56.619 56.619 57.688 -1.069 RESID 118 (S): CB 65.014 65.014 65.532 -0.518 RESID 118 (S): H 8.637 8.637 8.684 -0.047 RESID 119 (L): N 123.080 123.080 123.069 0.011 RESID 119 (L): HA 4.697 4.697 4.941 -0.244 RESID 119 (L): C 174.640 174.640 175.042 -0.402 RESID 119 (L): CA 53.535 53.535 53.831 -0.297 RESID 119 (L): CB 46.771 46.771 47.123 -0.352 RESID 119 (L): H 9.007 9.007 9.070 -0.063 RESID 120 (Q): N 123.739 123.739 122.565 1.174 RESID 120 (Q): HA 5.006 5.006 5.390 -0.384 RESID 120 (Q): C 175.709 175.709 174.594 1.115 RESID 120 (Q): CA 54.483 54.483 54.709 -0.226 RESID 120 (Q): CB 29.297 29.297 30.417 -1.120 RESID 120 (Q): H 8.479 8.479 8.464 0.015 RESID 121 (V): N 118.873 118.873 115.806 3.067 RESID 121 (V): HA 4.382 4.382 4.265 0.117 RESID 121 (V): C 173.572 173.572 173.773 -0.201 RESID 121 (V): CA 58.134 58.134 59.233 -1.099 RESID 121 (V): CB 35.283 35.283 35.637 -0.354 RESID 121 (V): H 8.846 8.846 8.876 -0.030 RESID 122 (D): N 121.269 121.269 119.554 1.715 RESID 122 (D): HA 4.466 4.466 4.779 -0.313 RESID 122 (D): C 176.911 176.911 177.484 -0.573 RESID 122 (D): CA 52.878 52.878 53.324 -0.446 RESID 122 (D): CB 41.943 41.943 43.042 -1.099 RESID 122 (D): H 6.289 6.289 8.151 -1.862 RESID 123 (A): N 126.066 126.066 125.550 0.516 RESID 123 (A): HA 3.777 3.777 4.058 -0.281 RESID 123 (A): C 177.018 177.018 177.838 -0.820 RESID 123 (A): CA 54.607 54.607 54.614 -0.007 RESID 123 (A): CB 18.923 18.923 19.202 -0.279 RESID 123 (A): H 8.468 8.468 8.749 -0.281 RESID 124 (D): N 112.700 112.700 116.012 -3.312 RESID 124 (D): HA 4.662 4.662 4.730 -0.068 RESID 124 (D): C 177.275 177.275 175.541 1.734 RESID 124 (D): CA 53.813 53.813 52.685 1.128 RESID 124 (D): CB 40.198 40.198 40.872 -0.674 RESID 124 (D): H 8.342 8.342 8.386 -0.044 RESID 125 (F): N 121.605 121.605 121.920 -0.315 RESID 125 (F): HA 4.511 4.511 4.380 0.131 RESID 125 (F): C 176.641 176.641 175.169 1.472 RESID 125 (F): CA 56.208 56.208 58.484 -2.276 RESID 125 (F): CB 38.709 38.709 40.169 -1.460 RESID 125 (F): H 7.806 7.806 7.395 0.411 RESID 126 (E): N 120.745 120.745 126.293 -5.548 RESID 126 (E): HA 4.217 4.217 4.343 -0.126 RESID 126 (E): C 179.341 179.341 177.724 1.617 RESID 126 (E): CA 55.994 55.994 56.661 -0.667 RESID 126 (E): CB 30.893 30.893 30.621 0.272 RESID 126 (E): H 8.452 8.452 8.196 0.256 RESID 127 (L): N 123.653 123.653 123.992 -0.339 RESID 127 (L): HA 4.004 4.004 4.189 -0.185 RESID 127 (L): C 179.438 179.438 178.526 0.912 RESID 127 (L): CA 58.474 58.474 58.297 0.177 RESID 127 (L): CB 43.065 43.065 42.042 1.023 RESID 127 (L): H 8.395 8.395 8.626 -0.231 RESID 128 (H): N 116.073 116.073 118.959 -2.886 RESID 128 (H): HA 4.001 4.001 4.202 -0.201 RESID 128 (H): C 177.697 177.697 177.524 0.173 RESID 128 (H): CA 59.863 59.863 60.755 -0.892 RESID 128 (H): CB 29.995 29.995 29.840 0.155 RESID 128 (H): H 8.911 8.911 8.493 0.418 RESID 129 (N): N 118.835 118.835 117.146 1.689 RESID 129 (N): HA 4.298 4.298 4.536 -0.238 RESID 129 (N): C 177.857 177.857 177.535 0.322 RESID 129 (N): CA 55.210 55.210 55.463 -0.253 RESID 129 (N): CB 38.223 38.223 37.671 0.552 RESID 129 (N): H 6.621 6.621 7.551 -0.930 RESID 130 (F): N 121.265 121.265 122.485 -1.220 RESID 130 (F): HA 4.265 4.265 4.614 -0.349 RESID 130 (F): C 177.165 177.165 176.685 0.480 RESID 130 (F): CA 61.025 61.025 61.177 -0.152 RESID 130 (F): CB 39.731 39.731 39.338 0.393 RESID 130 (F): H 7.787 7.787 8.724 -0.937 RESID 131 (R): N 119.461 119.461 119.334 0.127 RESID 131 (R): HA 3.468 3.468 4.050 -0.582 RESID 131 (R): C 178.925 178.925 178.460 0.465 RESID 131 (R): CA 59.998 59.998 58.412 1.586 RESID 131 (R): CB 30.125 30.125 29.165 0.960 RESID 131 (R): H 8.896 8.896 8.678 0.218 RESID 132 (A): N 121.581 121.581 122.919 -1.338 RESID 132 (A): HA 4.075 4.075 4.457 -0.382 RESID 132 (A): C 180.711 180.711 179.319 1.392 RESID 132 (A): CA 54.921 54.921 54.297 0.624 RESID 132 (A): CB 17.632 17.632 18.702 -1.070 RESID 132 (A): H 7.396 7.396 7.435 -0.039 RESID 133 (L): N 119.857 119.857 119.978 -0.121 RESID 133 (L): HA 4.048 4.048 4.150 -0.102 RESID 133 (L): C 179.789 179.789 178.101 1.688 RESID 133 (L): CA 57.419 57.419 58.051 -0.632 RESID 133 (L): CB 42.038 42.038 42.032 0.006 RESID 133 (L): H 7.583 7.583 8.156 -0.573 RESID 134 (C): N 115.570 115.570 115.224 0.346 RESID 134 (C): HA 3.823 3.823 4.247 -0.424 RESID 134 (C): C 178.409 178.409 176.601 1.808 RESID 134 (C): CA 64.044 64.044 61.617 2.427 RESID 134 (C): CB 26.908 26.908 27.362 -0.454 RESID 134 (C): H 7.861 7.861 8.290 -0.429 RESID 135 (E): N 124.038 124.038 123.563 0.475 RESID 135 (E): HA 3.934 3.934 4.033 -0.099 RESID 135 (E): C 178.661 178.661 178.243 0.418 RESID 135 (E): CA 58.914 58.914 59.141 -0.227 RESID 135 (E): CB 29.255 29.255 29.705 -0.450 RESID 135 (E): H 7.791 7.791 7.712 0.079 RESID 136 (L): N 120.552 120.552 120.517 0.035 RESID 136 (L): HA 3.857 3.857 4.010 -0.153 RESID 136 (L): C 179.347 179.347 178.835 0.512 RESID 136 (L): CA 57.596 57.596 57.900 -0.304 RESID 136 (L): CB 41.456 41.456 41.970 -0.514 RESID 136 (L): H 7.440 7.440 7.870 -0.430 RESID 137 (E): N 114.580 114.580 116.901 -2.321 RESID 137 (E): HA 3.811 3.811 3.972 -0.161 RESID 137 (E): C 177.943 177.943 178.510 -0.567 RESID 137 (E): CA 56.935 56.935 58.108 -1.173 RESID 137 (E): CB 29.097 29.097 29.282 -0.185 RESID 137 (E): H 7.363 7.363 7.836 -0.473 RESID 138 (S): N 110.577 110.577 112.758 -2.181 RESID 138 (S): HA 4.103 4.103 4.223 -0.120 RESID 138 (S): C 175.808 175.808 175.483 0.325 RESID 138 (S): CA 59.314 59.314 58.428 0.886 RESID 138 (S): CB 66.341 66.341 64.289 2.052 RESID 138 (S): H 7.731 7.731 8.011 -0.280 RESID 139 (G): N 112.370 112.370 110.077 2.293 RESID 139 (G): C 174.111 174.111 173.800 0.311 RESID 139 (G): CA 45.527 45.527 45.578 -0.051 RESID 139 (G): H 7.997 7.997 7.963 0.034 RESID 140 (I): N 123.665 123.665 115.806 7.859 RESID 140 (I): HA 4.147 4.147 4.641 -0.494 RESID 140 (I): CA 58.157 58.157 57.538 0.619 RESID 140 (I): CB 38.769 38.769 39.771 -1.002 RESID 140 (I): H 8.039 8.039 7.442 0.597 RESID 141 (P): HA 4.039 4.039 4.591 -0.552 RESID 141 (P): C 178.482 178.482 177.397 1.085 RESID 141 (P): CA 62.804 62.804 62.441 0.362 RESID 141 (P): CB 31.975 31.975 32.106 -0.131 RESID 142 (A): N 128.827 128.827 128.227 0.600 RESID 142 (A): HA 4.058 4.058 4.155 -0.097 RESID 142 (A): C 180.067 180.067 179.323 0.744 RESID 142 (A): CA 53.983 53.983 54.646 -0.663 RESID 142 (A): CB 18.781 18.781 18.911 -0.130 RESID 142 (A): H 9.166 9.166 9.228 -0.062 RESID 143 (A): N 118.038 118.038 119.276 -1.238 RESID 143 (A): HA 4.079 4.079 4.090 -0.011 RESID 143 (A): C 178.775 178.775 178.473 0.302 RESID 143 (A): CA 54.036 54.036 54.154 -0.118 RESID 143 (A): CB 18.655 18.655 18.565 0.090 RESID 143 (A): H 8.494 8.494 8.462 0.032 RESID 144 (E): N 114.118 114.118 116.590 -2.472 RESID 144 (E): HA 4.397 4.397 4.616 -0.219 RESID 144 (E): C 176.061 176.061 175.336 0.725 RESID 144 (E): CA 54.972 54.972 55.670 -0.698 RESID 144 (E): CB 30.716 30.716 29.858 0.858 RESID 144 (E): H 7.722 7.722 7.852 -0.130 RESID 145 (S): N 113.079 113.079 112.432 0.647 RESID 145 (S): HA 4.591 4.591 5.037 -0.446 RESID 145 (S): C 173.880 173.880 173.275 0.605 RESID 145 (S): CA 57.641 57.641 56.742 0.899 RESID 145 (S): CB 64.948 64.948 66.423 -1.475 RESID 145 (S): H 7.335 7.335 7.588 -0.253 RESID 146 (Q): N 121.084 121.084 119.691 1.393 RESID 146 (Q): HA 4.507 4.507 4.695 -0.188 RESID 146 (Q): C 174.580 174.580 173.835 0.745 RESID 146 (Q): CA 54.282 54.282 54.790 -0.508 RESID 146 (Q): CB 31.119 31.119 33.192 -2.073 RESID 146 (Q): H 8.729 8.729 8.597 0.132 RESID 147 (I): N 125.168 125.168 125.919 -0.751 RESID 147 (I): HA 4.896 4.896 4.821 0.075 RESID 147 (I): C 175.032 175.032 174.055 0.977 RESID 147 (I): CA 59.471 59.471 59.923 -0.452 RESID 147 (I): CB 38.420 38.420 39.903 -1.483 RESID 147 (I): H 8.883 8.883 8.681 0.202 RESID 148 (V): N 128.681 128.681 128.368 0.313 RESID 148 (V): HA 4.450 4.450 4.752 -0.302 RESID 148 (V): C 174.563 174.563 173.844 0.719 RESID 148 (V): CA 60.788 60.788 60.725 0.063 RESID 148 (V): CB 34.290 34.290 34.496 -0.206 RESID 148 (V): H 9.540 9.540 8.847 0.693 RESID 149 (Y): N 126.782 126.782 127.481 -0.699 RESID 149 (Y): HA 4.954 4.954 4.954 -0.000 RESID 149 (Y): C 174.821 174.821 174.553 0.268 RESID 149 (Y): CA 55.326 55.326 56.589 -1.263 RESID 149 (Y): CB 41.734 41.734 42.510 -0.776 RESID 149 (Y): H 8.531 8.531 9.199 -0.668 RESID 150 (A): N 133.938 133.938 130.374 3.564 RESID 150 (A): HA 3.566 3.566 3.621 -0.055 RESID 150 (A): C 176.721 176.721 176.524 0.197 RESID 150 (A): CA 52.615 52.615 52.777 -0.162 RESID 150 (A): CB 15.629 15.629 16.687 -1.058 RESID 150 (A): H 8.859 8.859 9.028 -0.169 RESID 151 (E): N 106.551 106.551 113.978 -7.427 RESID 151 (E): HA 3.427 3.427 3.873 -0.446 RESID 151 (E): C 175.774 175.774 175.676 0.098 RESID 151 (E): CA 57.574 57.574 57.757 -0.183 RESID 151 (E): CB 27.549 27.549 28.485 -0.936 RESID 151 (E): H 8.234 8.234 8.630 -0.396 RESID 152 (R): N 122.088 122.088 118.686 3.402 RESID 152 (R): HA 4.861 4.861 4.799 0.062 RESID 152 (R): CA 52.541 52.541 53.368 -0.827 RESID 152 (R): CB 31.736 31.736 31.798 -0.062 RESID 152 (R): H 7.940 7.940 7.900 0.040 RESID 153 (P): HA 4.828 4.828 4.843 -0.015 RESID 153 (P): C 177.060 177.060 176.297 0.763 RESID 153 (P): CA 61.661 61.661 62.525 -0.864 RESID 153 (P): CB 31.416 31.416 32.539 -1.123 RESID 154 (L): N 125.156 125.156 122.954 2.202 RESID 154 (L): HA 4.281 4.281 4.446 -0.165 RESID 154 (L): C 177.761 177.761 177.292 0.469 RESID 154 (L): CA 53.544 53.544 54.766 -1.222 RESID 154 (L): CB 39.677 39.677 42.251 -2.574 RESID 154 (L): H 8.886 8.886 8.191 0.695 RESID 155 (T): N 111.734 111.734 112.172 -0.438 RESID 155 (T): HA 4.334 4.334 4.494 -0.160 RESID 155 (T): C 174.355 174.355 174.776 -0.421 RESID 155 (T): CA 61.826 61.826 61.716 0.110 RESID 155 (T): CB 69.814 69.814 70.118 -0.304 RESID 155 (T): H 8.000 8.000 8.662 -0.662 RESID 156 (D): N 121.645 121.645 123.548 -1.903 RESID 156 (D): HA 4.881 4.881 4.975 -0.094 RESID 156 (D): CA 52.666 52.666 53.199 -0.533 RESID 156 (D): CB 40.535 40.535 42.274 -1.739 RESID 156 (D): H 7.662 7.662 7.876 -0.214 RESID 157 (N): HA 4.585 4.585 4.600 -0.015 RESID 157 (N): C 176.048 176.048 176.088 -0.040 RESID 157 (N): CA 54.889 54.889 54.592 0.297 RESID 157 (N): CB 38.879 38.879 38.490 0.389 RESID 158 (H): N 116.116 116.116 119.628 -3.512 RESID 158 (H): HA 4.910 4.910 4.695 0.215 RESID 158 (H): C 174.432 174.432 175.131 -0.699 RESID 158 (H): CA 55.464 55.464 55.866 -0.402 RESID 158 (H): CB 28.919 28.919 30.064 -1.145 RESID 158 (H): H 8.422 8.422 8.187 0.235 RESID 159 (R): N 120.591 120.591 120.114 0.477 RESID 159 (R): HA 4.292 4.292 4.363 -0.071 RESID 159 (R): C 176.068 176.068 175.841 0.227 RESID 159 (R): CA 54.829 54.829 55.950 -1.121 RESID 159 (R): CB 31.660 31.660 31.724 -0.065 RESID 159 (R): H 7.092 7.092 7.505 -0.413 RESID 160 (S): N 118.074 118.074 116.487 1.587 RESID 160 (S): HA 4.947 4.947 4.950 -0.003 RESID 160 (S): C 176.459 176.459 176.496 -0.037 RESID 160 (S): CA 56.232 56.232 57.228 -0.996 RESID 160 (S): CB 65.085 65.085 64.827 0.258 RESID 160 (S): H 8.658 8.658 8.435 0.223 RESID 161 (L): N 119.816 119.816 122.057 -2.241 RESID 161 (L): HA 3.948 3.948 4.117 -0.169 RESID 161 (L): C 180.140 180.140 178.622 1.518 RESID 161 (L): CA 58.003 58.003 58.050 -0.047 RESID 161 (L): CB 39.545 39.545 41.088 -1.543 RESID 161 (L): H 8.404 8.404 8.587 -0.183 RESID 162 (A): N 119.775 119.775 120.781 -1.006 RESID 162 (A): HA 4.034 4.034 4.031 0.003 RESID 162 (A): C 182.331 182.331 179.817 2.514 RESID 162 (A): CA 54.506 54.506 54.837 -0.331 RESID 162 (A): CB 17.924 17.924 17.979 -0.055 RESID 162 (A): H 8.637 8.637 8.024 0.613 RESID 163 (S): N 116.587 116.587 115.279 1.308 RESID 163 (S): HA 4.076 4.076 4.228 -0.152 RESID 163 (S): C 177.404 177.404 174.795 2.609 RESID 163 (S): CA 60.665 60.665 61.114 -0.449 RESID 163 (S): CB 62.215 62.215 63.076 -0.861 RESID 163 (S): H 8.140 8.140 7.823 0.317 RESID 164 (Y): N 120.891 120.891 118.589 2.302 RESID 164 (Y): HA 4.465 4.465 4.700 -0.235 RESID 164 (Y): C 175.911 175.911 175.593 0.318 RESID 164 (Y): CA 59.970 59.970 58.121 1.849 RESID 164 (Y): CB 39.150 39.150 38.634 0.516 RESID 164 (Y): H 7.635 7.635 7.653 -0.018 RESID 165 (G): N 106.365 106.365 107.160 -0.795 RESID 165 (G): C 173.834 173.834 174.630 -0.796 RESID 165 (G): CA 44.773 44.773 45.256 -0.483 RESID 165 (G): H 7.868 7.868 7.699 0.169 RESID 166 (L): N 119.882 119.882 122.194 -2.312 RESID 166 (L): HA 3.905 3.905 4.283 -0.378 RESID 166 (L): C 175.688 175.688 177.095 -1.407 RESID 166 (L): CA 55.780 55.780 54.603 1.177 RESID 166 (L): CB 42.281 42.281 39.476 2.805 RESID 166 (L): H 6.595 6.595 7.811 -1.216 RESID 167 (K): N 119.566 119.566 122.682 -3.116 RESID 167 (K): HA 4.447 4.447 4.369 0.078 RESID 167 (K): C 174.800 174.800 176.207 -1.407 RESID 167 (K): CA 53.843 53.843 55.073 -1.230 RESID 167 (K): CB 35.493 35.493 33.789 1.704 RESID 167 (K): H 8.570 8.570 8.128 0.442 RESID 168 (D): N 116.485 116.485 121.388 -4.903 RESID 168 (D): HA 4.140 4.140 4.346 -0.206 RESID 168 (D): C 177.544 177.544 177.311 0.233 RESID 168 (D): CA 56.207 56.207 55.110 1.097 RESID 168 (D): CB 42.007 42.007 39.449 2.558 RESID 168 (D): H 8.054 8.054 8.288 -0.234 RESID 169 (G): N 114.942 114.942 113.585 1.357 RESID 169 (G): C 175.186 175.186 174.685 0.501 RESID 169 (G): CA 44.889 44.889 44.818 0.071 RESID 169 (G): H 9.146 9.146 8.941 0.205 RESID 170 (D): N 122.110 122.110 122.242 -0.132 RESID 170 (D): HA 4.731 4.731 4.745 -0.014 RESID 170 (D): C 174.550 174.550 175.107 -0.557 RESID 170 (D): CA 54.913 54.913 55.012 -0.099 RESID 170 (D): CB 42.308 42.308 42.372 -0.064 RESID 170 (D): H 8.001 8.001 8.051 -0.050 RESID 171 (V): N 117.379 117.379 119.677 -2.298 RESID 171 (V): HA 5.072 5.072 5.117 -0.045 RESID 171 (V): C 176.316 176.316 174.400 1.916 RESID 171 (V): CA 59.735 59.735 60.085 -0.350 RESID 171 (V): CB 34.001 34.001 34.801 -0.800 RESID 171 (V): H 7.962 7.962 8.104 -0.142 RESID 172 (V): N 122.434 122.434 122.551 -0.117 RESID 172 (V): HA 4.660 4.660 5.041 -0.381 RESID 172 (V): C 173.454 173.454 174.028 -0.574 RESID 172 (V): CA 59.462 59.462 59.361 0.101 RESID 172 (V): CB 34.809 34.809 35.099 -0.290 RESID 172 (V): H 8.931 8.931 8.970 -0.039 RESID 173 (I): N 124.245 124.245 121.346 2.899 RESID 173 (I): HA 5.041 5.041 4.875 0.166 RESID 173 (I): C 174.643 174.643 174.728 -0.085 RESID 173 (I): CA 59.098 59.098 59.923 -0.825 RESID 173 (I): CB 39.799 39.799 39.838 -0.039 RESID 173 (I): H 8.647 8.647 8.998 -0.351 RESID 174 (L): N 129.949 129.949 129.304 0.645 RESID 174 (L): HA 5.218 5.218 5.019 0.199 RESID 174 (L): C 175.100 175.100 174.988 0.112 RESID 174 (L): CA 53.187 53.187 53.477 -0.290 RESID 174 (L): CB 45.157 45.157 44.270 0.887 RESID 174 (L): H 8.906 8.906 9.160 -0.254 RESID 175 (R): N 124.110 124.110 125.508 -1.398 RESID 175 (R): HA 5.037 5.037 5.128 -0.091 RESID 175 (R): C 174.849 174.849 175.085 -0.236 RESID 175 (R): CA 54.087 54.087 54.839 -0.751 RESID 175 (R): CB 32.882 32.882 32.383 0.499 RESID 175 (R): H 8.995 8.995 9.203 -0.208 N HA C CA CB H RESID 96 (I): -0.138 -0.397 0.993 -0.663 -0.627 -0.521 RESID 97 (E): -0.980 -0.246 2.020 0.589 -1.345 -0.275 RESID 98 (G): 0.448 ----- 1.553 0.412 ----- 0.032 RESID 99 (R): -0.642 -0.359 0.290 -0.850 -0.368 -0.385 RESID 100 (H): 0.464 0.017 2.011 0.471 0.268 -0.055 RESID 101 (M): 3.037 -0.243 -0.638 -0.031 -1.109 -0.250 RESID 102 (L): 3.341 -0.391 2.389 -0.268 -2.135 0.628 RESID 103 (L): 0.215 -0.214 0.579 -0.714 -1.640 -0.628 RESID 104 (T): 2.364 -0.464 -1.318 0.434 -0.932 -0.578 RESID 105 (V): 3.111 0.034 0.871 -1.224 -1.455 0.002 RESID 106 (Y): -2.124 -0.099 0.228 -0.460 -1.010 -0.660 RESID 107 (C): -4.304 0.308 0.751 -0.955 -0.271 -0.329 RESID 108 (V): -2.407 -0.089 2.291 -0.402 -1.177 -0.818 RESID 109 (R): -1.871 -0.492 1.440 1.658 -1.915 -0.342 RESID 110 (R): -1.595 -0.238 0.395 -0.036 -0.596 -0.052 RESID 111 (D): -2.684 -0.348 0.894 0.154 -1.204 -0.276 RESID 112 (L): -4.756 -0.243 1.140 0.887 -1.686 0.357 RESID 113 (S): 3.091 -0.203 -1.750 0.488 0.747 0.027 RESID 114 (E): -1.944 0.899 2.012 -1.387 2.440 0.563 RESID 115 (V): -1.418 0.131 -0.172 -0.270 -0.794 -0.042 RESID 116 (T): -0.751 0.236 0.517 -0.254 1.221 0.344 RESID 117 (F): -1.671 -0.108 -0.132 -0.844 -1.282 -0.198 RESID 118 (S): -1.626 0.159 0.576 -1.069 -0.518 -0.047 RESID 119 (L): 0.011 -0.244 -0.402 -0.297 -0.352 -0.063 RESID 120 (Q): 1.174 -0.384 1.115 -0.226 -1.120 0.015 RESID 121 (V): 3.067 0.117 -0.201 -1.099 -0.354 -0.030 RESID 122 (D): 1.715 -0.313 -0.573 -0.446 -1.099 -1.862 RESID 123 (A): 0.516 -0.281 -0.820 -0.007 -0.279 -0.281 RESID 124 (D): -3.312 -0.068 1.734 1.128 -0.674 -0.044 RESID 125 (F): -0.315 0.131 1.472 -2.276 -1.460 0.411 RESID 126 (E): -5.548 -0.126 1.617 -0.667 0.272 0.256 RESID 127 (L): -0.339 -0.185 0.912 0.177 1.023 -0.231 RESID 128 (H): -2.886 -0.201 0.173 -0.892 0.155 0.418 RESID 129 (N): 1.689 -0.238 0.322 -0.253 0.552 -0.930 RESID 130 (F): -1.220 -0.349 0.480 -0.152 0.393 -0.937 RESID 131 (R): 0.127 -0.582 0.465 1.586 0.960 0.218 RESID 132 (A): -1.338 -0.382 1.392 0.624 -1.070 -0.039 RESID 133 (L): -0.121 -0.102 1.688 -0.632 0.006 -0.573 RESID 134 (C): 0.346 -0.424 1.808 2.427 -0.454 -0.429 RESID 135 (E): 0.475 -0.099 0.418 -0.227 -0.450 0.079 RESID 136 (L): 0.035 -0.153 0.512 -0.304 -0.514 -0.430 RESID 137 (E): -2.321 -0.161 -0.567 -1.173 -0.185 -0.473 RESID 138 (S): -2.181 -0.120 0.325 0.886 2.052 -0.280 RESID 139 (G): 2.293 ----- 0.311 -0.051 ----- 0.034 RESID 140 (I): 7.859 -0.494 ----- 0.619 -1.002 0.597 RESID 141 (P): ----- -0.552 1.085 0.362 -0.131 ----- RESID 142 (A): 0.600 -0.097 0.744 -0.663 -0.130 -0.062 RESID 143 (A): -1.238 -0.011 0.302 -0.118 0.090 0.032 RESID 144 (E): -2.472 -0.219 0.725 -0.698 0.858 -0.130 RESID 145 (S): 0.647 -0.446 0.605 0.899 -1.475 -0.253 RESID 146 (Q): 1.393 -0.188 0.745 -0.508 -2.073 0.132 RESID 147 (I): -0.751 0.075 0.977 -0.452 -1.483 0.202 RESID 148 (V): 0.313 -0.302 0.719 0.063 -0.206 0.693 RESID 149 (Y): -0.699 -0.000 0.268 -1.263 -0.776 -0.668 RESID 150 (A): 3.564 -0.055 0.197 -0.162 -1.058 -0.169 RESID 151 (E): -7.427 -0.446 0.098 -0.183 -0.936 -0.396 RESID 152 (R): 3.402 0.062 ----- -0.827 -0.062 0.040 RESID 153 (P): ----- -0.015 0.763 -0.864 -1.123 ----- RESID 154 (L): 2.202 -0.165 0.469 -1.222 -2.574 0.695 RESID 155 (T): -0.438 -0.160 -0.421 0.110 -0.304 -0.662 RESID 156 (D): -1.903 -0.094 ----- -0.533 -1.739 -0.214 RESID 157 (N): ----- -0.015 -0.040 0.297 0.389 ----- RESID 158 (H): -3.512 0.215 -0.699 -0.402 -1.145 0.235 RESID 159 (R): 0.477 -0.071 0.227 -1.121 -0.065 -0.413 RESID 160 (S): 1.587 -0.003 -0.037 -0.996 0.258 0.223 RESID 161 (L): -2.241 -0.169 1.518 -0.047 -1.543 -0.183 RESID 162 (A): -1.006 0.003 2.514 -0.331 -0.055 0.613 RESID 163 (S): 1.308 -0.152 2.609 -0.449 -0.861 0.317 RESID 164 (Y): 2.302 -0.235 0.318 1.849 0.516 -0.018 RESID 165 (G): -0.795 ----- -0.796 -0.483 ----- 0.169 RESID 166 (L): -2.312 -0.378 -1.407 1.177 2.805 -1.216 RESID 167 (K): -3.116 0.078 -1.407 -1.230 1.704 0.442 RESID 168 (D): -4.903 -0.206 0.233 1.097 2.558 -0.234 RESID 169 (G): 1.357 ----- 0.501 0.071 ----- 0.205 RESID 170 (D): -0.132 -0.014 -0.557 -0.099 -0.064 -0.050 RESID 171 (V): -2.298 -0.045 1.916 -0.350 -0.800 -0.142 RESID 172 (V): -0.117 -0.381 -0.574 0.101 -0.290 -0.039 RESID 173 (I): 2.899 0.166 -0.085 -0.825 -0.039 -0.351 RESID 174 (L): 0.645 0.199 0.112 -0.290 0.887 -0.254 RESID 175 (R): -1.398 -0.091 -0.236 -0.751 0.499 -0.208 DATA CS_STAT_INFO N RMS: 2.436 ppm Count: 77 Average Difference: 0.353 +/- 2.426 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 84 Average Difference: 0.107 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 1.085 ppm Count: 78 Average Difference: -0.535 +/- 0.950 ppm DATA CS_STAT_INFO CA RMS: 0.818 ppm Count: 81 Average Difference: 0.169 +/- 0.805 ppm DATA CS_STAT_INFO CB RMS: 1.124 ppm Count: 77 Average Difference: 0.352 +/- 1.075 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 77 Average Difference: 0.126 +/- 0.440 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 174.807 0.671 RESID 95 (H): CA 56.175 56.175 56.395 -0.220 RESID 95 (H): CB 30.684 30.684 30.698 -0.014 RESID 96 (I): N 123.708 123.708 121.461 2.247 RESID 96 (I): HA 3.996 3.996 4.257 -0.261 RESID 96 (I): C 176.138 176.138 174.967 1.171 RESID 96 (I): CA 60.581 60.581 59.857 0.724 RESID 96 (I): CB 38.432 38.432 40.627 -2.195 RESID 96 (I): H 8.059 8.059 8.076 -0.017 RESID 97 (E): N 125.458 125.458 124.999 0.459 RESID 97 (E): HA 4.513 4.513 4.371 0.142 RESID 97 (E): C 177.116 177.116 175.326 1.790 RESID 97 (E): CA 56.439 56.439 56.626 -0.187 RESID 97 (E): CB 30.017 30.017 30.388 -0.371 RESID 97 (E): H 8.444 8.444 8.359 0.085 RESID 98 (G): N 110.618 110.618 110.519 0.099 RESID 98 (G): C 174.104 174.104 173.835 0.269 RESID 98 (G): CA 45.110 45.110 44.981 0.129 RESID 98 (G): H 8.382 8.382 8.486 -0.104 RESID 99 (R): N 120.507 120.507 119.734 0.773 RESID 99 (R): HA 4.202 4.202 3.801 0.401 RESID 99 (R): C 175.895 175.895 174.351 1.544 RESID 99 (R): CA 55.354 55.354 56.294 -0.940 RESID 99 (R): CB 30.396 30.396 27.991 2.405 RESID 99 (R): H 8.133 8.133 8.420 -0.287 RESID 100 (H): N 119.799 119.799 114.309 5.490 RESID 100 (H): HA 4.867 4.867 5.026 -0.159 RESID 100 (H): C 174.942 174.942 175.055 -0.113 RESID 100 (H): CA 55.327 55.327 54.236 1.091 RESID 100 (H): CB 31.634 31.634 32.079 -0.445 RESID 100 (H): H 7.957 7.957 7.602 0.355 RESID 101 (M): N 119.170 119.170 118.012 1.158 RESID 101 (M): HA 4.538 4.538 4.956 -0.418 RESID 101 (M): C 172.869 172.869 174.402 -1.533 RESID 101 (M): CA 54.364 54.364 54.438 -0.074 RESID 101 (M): CB 35.740 35.740 35.766 -0.026 RESID 101 (M): H 8.809 8.809 9.002 -0.193 RESID 102 (L): N 125.664 125.664 122.095 3.569 RESID 102 (L): HA 4.917 4.917 5.465 -0.548 RESID 102 (L): C 176.723 176.723 174.443 2.280 RESID 102 (L): CA 53.679 53.679 53.961 -0.282 RESID 102 (L): CB 42.939 42.939 45.476 -2.537 RESID 102 (L): H 9.121 9.121 8.460 0.661 RESID 103 (L): N 125.678 125.678 125.352 0.326 RESID 103 (L): HA 4.978 4.978 4.937 0.041 RESID 103 (L): C 176.426 176.426 175.927 0.499 RESID 103 (L): CA 52.540 52.540 53.169 -0.629 RESID 103 (L): CB 44.909 44.909 45.990 -1.081 RESID 103 (L): H 8.747 8.747 9.327 -0.580 RESID 104 (T): N 119.440 119.440 117.931 1.509 RESID 104 (T): HA 4.417 4.417 4.800 -0.383 RESID 104 (T): C 171.950 171.950 173.677 -1.727 RESID 104 (T): CA 62.365 62.365 62.200 0.165 RESID 104 (T): CB 69.608 69.608 69.782 -0.174 RESID 104 (T): H 8.416 8.416 8.980 -0.564 RESID 105 (V): N 127.426 127.426 124.580 2.846 RESID 105 (V): HA 4.559 4.559 4.697 -0.138 RESID 105 (V): C 174.685 174.685 173.404 1.281 RESID 105 (V): CA 60.031 60.031 60.880 -0.849 RESID 105 (V): CB 31.897 31.897 34.366 -2.469 RESID 105 (V): H 8.956 8.956 8.913 0.043 RESID 106 (Y): N 127.513 127.513 128.973 -1.460 RESID 106 (Y): HA 4.801 4.801 4.944 -0.143 RESID 106 (Y): C 174.460 174.460 173.746 0.714 RESID 106 (Y): CA 55.620 55.620 56.160 -0.541 RESID 106 (Y): CB 38.878 38.878 40.721 -1.843 RESID 106 (Y): H 8.693 8.693 9.327 -0.634 RESID 107 (C): N 124.214 124.214 128.323 -4.109 RESID 107 (C): HA 5.482 5.482 5.223 0.259 RESID 107 (C): C 174.009 174.009 173.183 0.826 RESID 107 (C): CA 56.129 56.129 56.609 -0.480 RESID 107 (C): CB 28.919 28.919 29.222 -0.303 RESID 107 (C): H 8.931 8.931 9.156 -0.225 RESID 108 (V): N 127.025 127.025 129.412 -2.387 RESID 108 (V): HA 4.487 4.487 4.563 -0.076 RESID 108 (V): C 176.608 176.608 174.379 2.229 RESID 108 (V): CA 61.041 61.041 61.395 -0.354 RESID 108 (V): CB 33.145 33.145 33.767 -0.622 RESID 108 (V): H 8.619 8.619 9.363 -0.744 RESID 109 (R): N 124.574 124.574 126.220 -1.646 RESID 109 (R): HA 4.353 4.353 4.745 -0.392 RESID 109 (R): C 178.919 178.919 177.265 1.654 RESID 109 (R): CA 56.248 56.248 54.409 1.839 RESID 109 (R): CB 31.000 31.000 33.205 -2.205 RESID 109 (R): H 8.626 8.626 8.802 -0.176 RESID 110 (R): N 121.981 121.981 124.965 -2.984 RESID 110 (R): HA 3.975 3.975 4.093 -0.118 RESID 110 (R): C 176.883 176.883 176.703 0.180 RESID 110 (R): CA 58.415 58.415 58.807 -0.392 RESID 110 (R): CB 29.350 29.350 29.919 -0.570 RESID 110 (R): H 8.600 8.600 8.757 -0.157 RESID 111 (D): N 115.829 115.829 117.833 -2.004 RESID 111 (D): HA 4.328 4.328 4.557 -0.229 RESID 111 (D): C 176.670 176.670 176.070 0.600 RESID 111 (D): CA 53.132 53.132 54.021 -0.889 RESID 111 (D): CB 39.193 39.193 40.074 -0.881 RESID 111 (D): H 7.618 7.618 7.911 -0.293 RESID 112 (L): N 113.260 113.260 116.431 -3.171 RESID 112 (L): HA 3.784 3.784 3.970 -0.186 RESID 112 (L): C 177.162 177.162 177.074 0.088 RESID 112 (L): CA 56.737 56.737 55.530 1.207 RESID 112 (L): CB 38.223 38.223 39.776 -1.553 RESID 112 (L): H 8.031 8.031 7.631 0.400 RESID 113 (S): N 116.989 116.989 114.291 2.698 RESID 113 (S): HA 4.267 4.267 4.428 -0.161 RESID 113 (S): C 173.074 173.074 174.747 -1.673 RESID 113 (S): CA 58.927 58.927 58.175 0.752 RESID 113 (S): CB 63.590 63.590 63.283 0.307 RESID 113 (S): H 8.226 8.226 8.364 -0.138 RESID 114 (E): N 118.423 118.423 118.261 0.162 RESID 114 (E): HA 5.445 5.445 4.477 0.968 RESID 114 (E): C 176.914 176.914 175.069 1.845 RESID 114 (E): CA 54.456 54.456 55.665 -1.209 RESID 114 (E): CB 33.419 33.419 30.856 2.563 RESID 114 (E): H 8.278 8.278 7.695 0.583 RESID 115 (V): N 120.536 120.536 120.433 0.103 RESID 115 (V): HA 4.476 4.476 4.349 0.127 RESID 115 (V): C 173.316 173.316 173.224 0.092 RESID 115 (V): CA 60.669 60.669 60.815 -0.146 RESID 115 (V): CB 35.186 35.186 35.376 -0.189 RESID 115 (V): H 8.591 8.591 8.643 -0.052 RESID 116 (T): N 120.039 120.039 120.015 0.024 RESID 116 (T): HA 5.472 5.472 5.054 0.418 RESID 116 (T): C 173.805 173.805 173.300 0.505 RESID 116 (T): CA 59.714 59.714 59.296 0.418 RESID 116 (T): CB 70.772 70.772 69.570 1.202 RESID 116 (T): H 8.286 8.286 7.917 0.369 RESID 117 (F): N 121.867 121.867 122.603 -0.736 RESID 117 (F): HA 4.894 4.894 4.960 -0.066 RESID 117 (F): C 172.895 172.895 172.885 0.010 RESID 117 (F): CA 55.477 55.477 56.172 -0.695 RESID 117 (F): CB 40.117 40.117 41.253 -1.136 RESID 117 (F): H 8.370 8.370 8.715 -0.345 RESID 118 (S): N 114.737 114.737 115.727 -0.990 RESID 118 (S): HA 5.466 5.466 5.322 0.144 RESID 118 (S): C 173.624 173.624 173.249 0.375 RESID 118 (S): CA 56.619 56.619 57.321 -0.702 RESID 118 (S): CB 65.014 65.014 66.265 -1.251 RESID 118 (S): H 8.637 8.637 8.381 0.256 RESID 119 (L): N 123.080 123.080 121.992 1.088 RESID 119 (L): HA 4.697 4.697 4.759 -0.062 RESID 119 (L): C 174.640 174.640 175.029 -0.389 RESID 119 (L): CA 53.535 53.535 54.269 -0.734 RESID 119 (L): CB 46.771 46.771 46.275 0.496 RESID 119 (L): H 9.007 9.007 9.142 -0.135 RESID 120 (Q): N 123.739 123.739 123.243 0.496 RESID 120 (Q): HA 5.006 5.006 5.061 -0.055 RESID 120 (Q): C 175.709 175.709 174.703 1.006 RESID 120 (Q): CA 54.483 54.483 54.875 -0.392 RESID 120 (Q): CB 29.297 29.297 30.162 -0.865 RESID 120 (Q): H 8.479 8.479 8.478 0.001 RESID 121 (V): N 118.873 118.873 119.986 -1.113 RESID 121 (V): HA 4.382 4.382 4.188 0.194 RESID 121 (V): C 173.572 173.572 173.698 -0.126 RESID 121 (V): CA 58.134 58.134 59.122 -0.988 RESID 121 (V): CB 35.283 35.283 35.733 -0.450 RESID 121 (V): H 8.846 8.846 8.933 -0.087 RESID 122 (D): N 121.269 121.269 120.019 1.250 RESID 122 (D): HA 4.466 4.466 4.813 -0.347 RESID 122 (D): C 176.911 176.911 177.564 -0.653 RESID 122 (D): CA 52.878 52.878 53.601 -0.723 RESID 122 (D): CB 41.943 41.943 42.954 -1.011 RESID 122 (D): H 6.289 6.289 8.273 -1.984 RESID 123 (A): N 126.066 126.066 123.484 2.582 RESID 123 (A): HA 3.777 3.777 4.075 -0.298 RESID 123 (A): C 177.018 177.018 177.503 -0.485 RESID 123 (A): CA 54.607 54.607 54.945 -0.338 RESID 123 (A): CB 18.923 18.923 19.200 -0.277 RESID 123 (A): H 8.468 8.468 8.844 -0.376 RESID 124 (D): N 112.700 112.700 115.267 -2.567 RESID 124 (D): HA 4.662 4.662 4.612 0.050 RESID 124 (D): C 177.275 177.275 175.090 2.185 RESID 124 (D): CA 53.813 53.813 53.246 0.567 RESID 124 (D): CB 40.198 40.198 40.258 -0.060 RESID 124 (D): H 8.342 8.342 8.280 0.062 RESID 125 (F): N 121.605 121.605 121.078 0.527 RESID 125 (F): HA 4.511 4.511 4.382 0.129 RESID 125 (F): C 176.641 176.641 175.219 1.422 RESID 125 (F): CA 56.208 56.208 58.710 -2.502 RESID 125 (F): CB 38.709 38.709 40.183 -1.474 RESID 125 (F): H 7.806 7.806 7.478 0.328 RESID 126 (E): N 120.745 120.745 125.872 -5.127 RESID 126 (E): HA 4.217 4.217 4.282 -0.065 RESID 126 (E): C 179.341 179.341 177.698 1.643 RESID 126 (E): CA 55.994 55.994 56.731 -0.737 RESID 126 (E): CB 30.893 30.893 30.585 0.308 RESID 126 (E): H 8.452 8.452 8.302 0.150 RESID 127 (L): N 123.653 123.653 124.664 -1.011 RESID 127 (L): HA 4.004 4.004 4.199 -0.195 RESID 127 (L): C 179.438 179.438 178.052 1.386 RESID 127 (L): CA 58.474 58.474 58.723 -0.249 RESID 127 (L): CB 43.065 43.065 42.356 0.709 RESID 127 (L): H 8.395 8.395 8.276 0.119 RESID 128 (H): N 116.073 116.073 117.554 -1.481 RESID 128 (H): HA 4.001 4.001 4.300 -0.299 RESID 128 (H): C 177.697 177.697 177.394 0.303 RESID 128 (H): CA 59.863 59.863 60.429 -0.566 RESID 128 (H): CB 29.995 29.995 29.761 0.234 RESID 128 (H): H 8.911 8.911 8.523 0.388 RESID 129 (N): N 118.835 118.835 117.368 1.467 RESID 129 (N): HA 4.298 4.298 4.518 -0.220 RESID 129 (N): C 177.857 177.857 177.604 0.253 RESID 129 (N): CA 55.210 55.210 54.943 0.267 RESID 129 (N): CB 38.223 38.223 37.735 0.488 RESID 129 (N): H 6.621 6.621 7.544 -0.923 RESID 130 (F): N 121.265 121.265 122.186 -0.921 RESID 130 (F): HA 4.265 4.265 4.507 -0.242 RESID 130 (F): C 177.165 177.165 176.944 0.221 RESID 130 (F): CA 61.025 61.025 61.541 -0.516 RESID 130 (F): CB 39.731 39.731 39.316 0.415 RESID 130 (F): H 7.787 7.787 8.783 -0.996 RESID 131 (R): N 119.461 119.461 119.172 0.289 RESID 131 (R): HA 3.468 3.468 3.811 -0.343 RESID 131 (R): C 178.925 178.925 178.168 0.757 RESID 131 (R): CA 59.998 59.998 58.877 1.121 RESID 131 (R): CB 30.125 30.125 28.998 1.127 RESID 131 (R): H 8.896 8.896 8.761 0.135 RESID 132 (A): N 121.581 121.581 123.317 -1.736 RESID 132 (A): HA 4.075 4.075 4.187 -0.112 RESID 132 (A): C 180.711 180.711 179.432 1.279 RESID 132 (A): CA 54.921 54.921 54.407 0.514 RESID 132 (A): CB 17.632 17.632 18.520 -0.888 RESID 132 (A): H 7.396 7.396 7.366 0.030 RESID 133 (L): N 119.857 119.857 119.436 0.421 RESID 133 (L): HA 4.048 4.048 4.028 0.020 RESID 133 (L): C 179.789 179.789 178.465 1.324 RESID 133 (L): CA 57.419 57.419 58.453 -1.034 RESID 133 (L): CB 42.038 42.038 41.512 0.526 RESID 133 (L): H 7.583 7.583 8.143 -0.560 RESID 134 (C): N 115.570 115.570 117.851 -2.281 RESID 134 (C): HA 3.823 3.823 3.952 -0.129 RESID 134 (C): C 178.409 178.409 176.930 1.479 RESID 134 (C): CA 64.044 64.044 63.473 0.571 RESID 134 (C): CB 26.908 26.908 26.979 -0.071 RESID 134 (C): H 7.861 7.861 8.371 -0.510 RESID 135 (E): N 124.038 124.038 121.767 2.271 RESID 135 (E): HA 3.934 3.934 4.002 -0.068 RESID 135 (E): C 178.661 178.661 178.487 0.174 RESID 135 (E): CA 58.914 58.914 59.244 -0.330 RESID 135 (E): CB 29.255 29.255 29.583 -0.328 RESID 135 (E): H 7.791 7.791 7.952 -0.161 RESID 136 (L): N 120.552 120.552 120.306 0.246 RESID 136 (L): HA 3.857 3.857 3.947 -0.090 RESID 136 (L): C 179.347 179.347 178.820 0.527 RESID 136 (L): CA 57.596 57.596 57.942 -0.346 RESID 136 (L): CB 41.456 41.456 41.942 -0.486 RESID 136 (L): H 7.440 7.440 7.767 -0.327 RESID 137 (E): N 114.580 114.580 116.542 -1.962 RESID 137 (E): HA 3.811 3.811 3.888 -0.077 RESID 137 (E): C 177.943 177.943 178.530 -0.587 RESID 137 (E): CA 56.935 56.935 57.818 -0.883 RESID 137 (E): CB 29.097 29.097 29.011 0.087 RESID 137 (E): H 7.363 7.363 7.686 -0.323 RESID 138 (S): N 110.577 110.577 112.336 -1.759 RESID 138 (S): HA 4.103 4.103 4.235 -0.132 RESID 138 (S): C 175.808 175.808 176.134 -0.326 RESID 138 (S): CA 59.314 59.314 59.414 -0.100 RESID 138 (S): CB 66.341 66.341 64.445 1.896 RESID 138 (S): H 7.731 7.731 8.059 -0.328 RESID 139 (G): N 112.370 112.370 111.415 0.955 RESID 139 (G): C 174.111 174.111 173.795 0.316 RESID 139 (G): CA 45.527 45.527 45.800 -0.273 RESID 139 (G): H 7.997 7.997 8.134 -0.137 RESID 140 (I): N 123.665 123.665 115.580 8.085 RESID 140 (I): HA 4.147 4.147 4.647 -0.500 RESID 140 (I): CA 58.157 58.157 57.495 0.662 RESID 140 (I): CB 38.769 38.769 39.291 -0.522 RESID 140 (I): H 8.039 8.039 7.381 0.658 RESID 141 (P): HA 4.039 4.039 4.587 -0.548 RESID 141 (P): C 178.482 178.482 177.206 1.276 RESID 141 (P): CA 62.804 62.804 62.555 0.249 RESID 141 (P): CB 31.975 31.975 31.841 0.134 RESID 142 (A): N 128.827 128.827 128.133 0.694 RESID 142 (A): HA 4.058 4.058 4.028 0.030 RESID 142 (A): C 180.067 180.067 179.093 0.974 RESID 142 (A): CA 53.983 53.983 54.848 -0.865 RESID 142 (A): CB 18.781 18.781 18.613 0.168 RESID 142 (A): H 9.166 9.166 9.301 -0.135 RESID 143 (A): N 118.038 118.038 119.280 -1.242 RESID 143 (A): HA 4.079 4.079 4.099 -0.021 RESID 143 (A): C 178.775 178.775 178.443 0.332 RESID 143 (A): CA 54.036 54.036 54.079 -0.043 RESID 143 (A): CB 18.655 18.655 18.582 0.073 RESID 143 (A): H 8.494 8.494 8.421 0.073 RESID 144 (E): N 114.118 114.118 116.712 -2.594 RESID 144 (E): HA 4.397 4.397 4.560 -0.163 RESID 144 (E): C 176.061 176.061 175.417 0.644 RESID 144 (E): CA 54.972 54.972 55.904 -0.932 RESID 144 (E): CB 30.716 30.716 30.047 0.669 RESID 144 (E): H 7.722 7.722 7.853 -0.131 RESID 145 (S): N 113.079 113.079 114.098 -1.019 RESID 145 (S): HA 4.591 4.591 5.022 -0.431 RESID 145 (S): C 173.880 173.880 173.390 0.490 RESID 145 (S): CA 57.641 57.641 57.519 0.122 RESID 145 (S): CB 64.948 64.948 66.519 -1.571 RESID 145 (S): H 7.335 7.335 7.752 -0.417 RESID 146 (Q): N 121.084 121.084 121.001 0.083 RESID 146 (Q): HA 4.507 4.507 4.809 -0.302 RESID 146 (Q): C 174.580 174.580 174.163 0.417 RESID 146 (Q): CA 54.282 54.282 54.049 0.233 RESID 146 (Q): CB 31.119 31.119 32.143 -1.024 RESID 146 (Q): H 8.729 8.729 9.034 -0.305 RESID 147 (I): N 125.168 125.168 123.938 1.230 RESID 147 (I): HA 4.896 4.896 5.071 -0.175 RESID 147 (I): C 175.032 175.032 174.044 0.988 RESID 147 (I): CA 59.471 59.471 59.194 0.277 RESID 147 (I): CB 38.420 38.420 40.908 -2.488 RESID 147 (I): H 8.883 8.883 8.643 0.240 RESID 148 (V): N 128.681 128.681 124.488 4.193 RESID 148 (V): HA 4.450 4.450 5.230 -0.780 RESID 148 (V): C 174.563 174.563 173.017 1.546 RESID 148 (V): CA 60.788 60.788 59.278 1.510 RESID 148 (V): CB 34.290 34.290 35.293 -1.003 RESID 148 (V): H 9.540 9.540 9.267 0.273 RESID 149 (Y): N 126.782 126.782 124.997 1.785 RESID 149 (Y): HA 4.954 4.954 4.944 0.010 RESID 149 (Y): C 174.821 174.821 174.783 0.038 RESID 149 (Y): CA 55.326 55.326 56.745 -1.419 RESID 149 (Y): CB 41.734 41.734 41.925 -0.191 RESID 149 (Y): H 8.531 8.531 8.973 -0.442 RESID 150 (A): N 133.938 133.938 130.531 3.407 RESID 150 (A): HA 3.566 3.566 3.597 -0.031 RESID 150 (A): C 176.721 176.721 176.032 0.689 RESID 150 (A): CA 52.615 52.615 52.644 -0.029 RESID 150 (A): CB 15.629 15.629 17.149 -1.520 RESID 150 (A): H 8.859 8.859 9.048 -0.189 RESID 151 (E): N 106.551 106.551 112.604 -6.053 RESID 151 (E): HA 3.427 3.427 3.785 -0.358 RESID 151 (E): C 175.774 175.774 175.849 -0.075 RESID 151 (E): CA 57.574 57.574 57.486 0.088 RESID 151 (E): CB 27.549 27.549 27.835 -0.286 RESID 151 (E): H 8.234 8.234 8.706 -0.472 RESID 152 (R): N 122.088 122.088 117.920 4.168 RESID 152 (R): HA 4.861 4.861 4.874 -0.013 RESID 152 (R): CA 52.541 52.541 53.022 -0.481 RESID 152 (R): CB 31.736 31.736 32.807 -1.071 RESID 152 (R): H 7.940 7.940 7.772 0.168 RESID 153 (P): HA 4.828 4.828 4.842 -0.014 RESID 153 (P): C 177.060 177.060 176.163 0.897 RESID 153 (P): CA 61.661 61.661 62.455 -0.794 RESID 153 (P): CB 31.416 31.416 32.692 -1.276 RESID 154 (L): N 125.156 125.156 123.364 1.792 RESID 154 (L): HA 4.281 4.281 4.295 -0.014 RESID 154 (L): C 177.761 177.761 177.036 0.725 RESID 154 (L): CA 53.544 53.544 54.469 -0.925 RESID 154 (L): CB 39.677 39.677 41.870 -2.192 RESID 154 (L): H 8.886 8.886 8.189 0.697 RESID 155 (T): N 111.734 111.734 115.110 -3.376 RESID 155 (T): HA 4.334 4.334 4.569 -0.235 RESID 155 (T): C 174.355 174.355 175.261 -0.906 RESID 155 (T): CA 61.826 61.826 62.396 -0.570 RESID 155 (T): CB 69.814 69.814 70.832 -1.018 RESID 155 (T): H 8.000 8.000 8.332 -0.332 RESID 156 (D): N 121.645 121.645 125.905 -4.260 RESID 156 (D): HA 4.881 4.881 4.951 -0.070 RESID 156 (D): CA 52.666 52.666 54.158 -1.492 RESID 156 (D): CB 40.535 40.535 40.913 -0.378 RESID 156 (D): H 7.662 7.662 8.586 -0.924 RESID 157 (N): HA 4.585 4.585 4.555 0.030 RESID 157 (N): C 176.048 176.048 175.497 0.551 RESID 157 (N): CA 54.889 54.889 55.200 -0.311 RESID 157 (N): CB 38.879 38.879 38.485 0.394 RESID 158 (H): N 116.116 116.116 118.503 -2.387 RESID 158 (H): HA 4.910 4.910 4.511 0.399 RESID 158 (H): C 174.432 174.432 174.492 -0.060 RESID 158 (H): CA 55.464 55.464 57.340 -1.876 RESID 158 (H): CB 28.919 28.919 29.520 -0.601 RESID 158 (H): H 8.422 8.422 8.330 0.092 RESID 159 (R): N 120.591 120.591 119.007 1.584 RESID 159 (R): HA 4.292 4.292 4.617 -0.325 RESID 159 (R): C 176.068 176.068 174.887 1.181 RESID 159 (R): CA 54.829 54.829 54.570 0.259 RESID 159 (R): CB 31.660 31.660 33.942 -2.282 RESID 159 (R): H 7.092 7.092 7.544 -0.452 RESID 160 (S): N 118.074 118.074 116.884 1.190 RESID 160 (S): HA 4.947 4.947 4.975 -0.028 RESID 160 (S): C 176.459 176.459 175.821 0.638 RESID 160 (S): CA 56.232 56.232 57.147 -0.915 RESID 160 (S): CB 65.085 65.085 65.103 -0.018 RESID 160 (S): H 8.658 8.658 8.353 0.305 RESID 161 (L): N 119.816 119.816 120.964 -1.148 RESID 161 (L): HA 3.948 3.948 4.101 -0.153 RESID 161 (L): C 180.140 180.140 178.761 1.379 RESID 161 (L): CA 58.003 58.003 57.979 0.024 RESID 161 (L): CB 39.545 39.545 41.164 -1.619 RESID 161 (L): H 8.404 8.404 8.531 -0.127 RESID 162 (A): N 119.775 119.775 121.070 -1.295 RESID 162 (A): HA 4.034 4.034 4.060 -0.026 RESID 162 (A): C 182.331 182.331 179.875 2.456 RESID 162 (A): CA 54.506 54.506 54.801 -0.295 RESID 162 (A): CB 17.924 17.924 18.084 -0.160 RESID 162 (A): H 8.637 8.637 7.903 0.734 RESID 163 (S): N 116.587 116.587 115.060 1.527 RESID 163 (S): HA 4.076 4.076 4.251 -0.175 RESID 163 (S): C 177.404 177.404 175.037 2.367 RESID 163 (S): CA 60.665 60.665 61.176 -0.511 RESID 163 (S): CB 62.215 62.215 63.175 -0.960 RESID 163 (S): H 8.140 8.140 7.749 0.391 RESID 164 (Y): N 120.891 120.891 118.219 2.672 RESID 164 (Y): HA 4.465 4.465 4.535 -0.070 RESID 164 (Y): C 175.911 175.911 176.341 -0.430 RESID 164 (Y): CA 59.970 59.970 58.136 1.834 RESID 164 (Y): CB 39.150 39.150 39.052 0.098 RESID 164 (Y): H 7.635 7.635 7.558 0.077 RESID 165 (G): N 106.365 106.365 107.645 -1.280 RESID 165 (G): C 173.834 173.834 174.789 -0.955 RESID 165 (G): CA 44.773 44.773 45.162 -0.389 RESID 165 (G): H 7.868 7.868 7.680 0.188 RESID 166 (L): N 119.882 119.882 121.657 -1.775 RESID 166 (L): HA 3.905 3.905 3.868 0.037 RESID 166 (L): C 175.688 175.688 176.821 -1.133 RESID 166 (L): CA 55.780 55.780 54.339 1.441 RESID 166 (L): CB 42.281 42.281 39.261 3.020 RESID 166 (L): H 6.595 6.595 7.822 -1.227 RESID 167 (K): N 119.566 119.566 123.572 -4.006 RESID 167 (K): HA 4.447 4.447 4.195 0.252 RESID 167 (K): C 174.800 174.800 176.187 -1.387 RESID 167 (K): CA 53.843 53.843 56.154 -2.311 RESID 167 (K): CB 35.493 35.493 33.366 2.127 RESID 167 (K): H 8.570 8.570 7.919 0.651 RESID 168 (D): N 116.485 116.485 120.556 -4.071 RESID 168 (D): HA 4.140 4.140 4.452 -0.312 RESID 168 (D): C 177.544 177.544 177.573 -0.029 RESID 168 (D): CA 56.207 56.207 55.020 1.187 RESID 168 (D): CB 42.007 42.007 40.053 1.954 RESID 168 (D): H 8.054 8.054 8.304 -0.250 RESID 169 (G): N 114.942 114.942 114.017 0.925 RESID 169 (G): C 175.186 175.186 174.723 0.463 RESID 169 (G): CA 44.889 44.889 44.912 -0.023 RESID 169 (G): H 9.146 9.146 9.141 0.005 RESID 170 (D): N 122.110 122.110 121.778 0.332 RESID 170 (D): HA 4.731 4.731 4.900 -0.169 RESID 170 (D): C 174.550 174.550 175.128 -0.578 RESID 170 (D): CA 54.913 54.913 54.401 0.511 RESID 170 (D): CB 42.308 42.308 42.909 -0.601 RESID 170 (D): H 8.001 8.001 8.030 -0.029 RESID 171 (V): N 117.379 117.379 121.596 -4.217 RESID 171 (V): HA 5.072 5.072 4.836 0.236 RESID 171 (V): C 176.316 176.316 175.618 0.698 RESID 171 (V): CA 59.735 59.735 61.376 -1.641 RESID 171 (V): CB 34.001 34.001 33.667 0.334 RESID 171 (V): H 7.962 7.962 8.375 -0.413 RESID 172 (V): N 122.434 122.434 126.398 -3.964 RESID 172 (V): HA 4.660 4.660 4.539 0.121 RESID 172 (V): C 173.454 173.454 174.765 -1.311 RESID 172 (V): CA 59.462 59.462 60.794 -1.332 RESID 172 (V): CB 34.809 34.809 33.934 0.875 RESID 172 (V): H 8.931 8.931 9.086 -0.155 RESID 173 (I): N 124.245 124.245 125.919 -1.674 RESID 173 (I): HA 5.041 5.041 4.961 0.080 RESID 173 (I): C 174.643 174.643 174.200 0.443 RESID 173 (I): CA 59.098 59.098 60.008 -0.910 RESID 173 (I): CB 39.799 39.799 40.741 -0.942 RESID 173 (I): H 8.647 8.647 9.070 -0.423 RESID 174 (L): N 129.949 129.949 128.192 1.757 RESID 174 (L): HA 5.218 5.218 5.397 -0.179 RESID 174 (L): C 175.100 175.100 174.489 0.611 RESID 174 (L): CA 53.187 53.187 53.255 -0.068 RESID 174 (L): CB 45.157 45.157 46.389 -1.232 RESID 174 (L): H 8.906 8.906 9.206 -0.300 RESID 175 (R): N 124.110 124.110 123.282 0.828 RESID 175 (R): HA 5.037 5.037 5.264 -0.227 RESID 175 (R): C 174.849 174.849 175.058 -0.209 RESID 175 (R): CA 54.087 54.087 54.533 -0.446 RESID 175 (R): CB 32.882 32.882 33.822 -0.940 RESID 175 (R): H 8.995 8.995 9.233 -0.238 N HA C CA CB H RESID 96 (I): 2.247 -0.261 1.171 0.724 -2.195 -0.017 RESID 97 (E): 0.459 0.142 1.790 -0.187 -0.371 0.085 RESID 98 (G): 0.099 ----- 0.269 0.129 ----- -0.104 RESID 99 (R): 0.773 0.401 1.544 -0.940 2.405 -0.287 RESID 100 (H): 5.490 -0.159 -0.113 1.091 -0.445 0.355 RESID 101 (M): 1.158 -0.418 -1.533 -0.074 -0.026 -0.193 RESID 102 (L): 3.569 -0.548 2.280 -0.282 -2.537 0.661 RESID 103 (L): 0.326 0.041 0.499 -0.629 -1.081 -0.580 RESID 104 (T): 1.509 -0.383 -1.727 0.165 -0.174 -0.564 RESID 105 (V): 2.846 -0.138 1.281 -0.849 -2.469 0.043 RESID 106 (Y): -1.460 -0.143 0.714 -0.541 -1.843 -0.634 RESID 107 (C): -4.109 0.259 0.826 -0.480 -0.303 -0.225 RESID 108 (V): -2.387 -0.076 2.229 -0.354 -0.622 -0.744 RESID 109 (R): -1.646 -0.392 1.654 1.839 -2.205 -0.176 RESID 110 (R): -2.984 -0.118 0.180 -0.392 -0.570 -0.157 RESID 111 (D): -2.004 -0.229 0.600 -0.889 -0.881 -0.293 RESID 112 (L): -3.171 -0.186 0.088 1.207 -1.553 0.400 RESID 113 (S): 2.698 -0.161 -1.673 0.752 0.307 -0.138 RESID 114 (E): 0.162 0.968 1.845 -1.209 2.563 0.583 RESID 115 (V): 0.103 0.127 0.092 -0.146 -0.189 -0.052 RESID 116 (T): 0.024 0.418 0.505 0.418 1.202 0.369 RESID 117 (F): -0.736 -0.066 0.010 -0.695 -1.136 -0.345 RESID 118 (S): -0.990 0.144 0.375 -0.702 -1.251 0.256 RESID 119 (L): 1.088 -0.062 -0.389 -0.734 0.496 -0.135 RESID 120 (Q): 0.496 -0.055 1.006 -0.392 -0.865 0.001 RESID 121 (V): -1.113 0.194 -0.126 -0.988 -0.450 -0.087 RESID 122 (D): 1.250 -0.347 -0.653 -0.723 -1.011 -1.984 RESID 123 (A): 2.582 -0.298 -0.485 -0.338 -0.277 -0.376 RESID 124 (D): -2.567 0.050 2.185 0.567 -0.060 0.062 RESID 125 (F): 0.527 0.129 1.422 -2.502 -1.474 0.328 RESID 126 (E): -5.127 -0.065 1.643 -0.737 0.308 0.150 RESID 127 (L): -1.011 -0.195 1.386 -0.249 0.709 0.119 RESID 128 (H): -1.481 -0.299 0.303 -0.566 0.234 0.388 RESID 129 (N): 1.467 -0.220 0.253 0.267 0.488 -0.923 RESID 130 (F): -0.921 -0.242 0.221 -0.516 0.415 -0.996 RESID 131 (R): 0.289 -0.343 0.757 1.121 1.127 0.135 RESID 132 (A): -1.736 -0.112 1.279 0.514 -0.888 0.030 RESID 133 (L): 0.421 0.020 1.324 -1.034 0.526 -0.560 RESID 134 (C): -2.281 -0.129 1.479 0.571 -0.071 -0.510 RESID 135 (E): 2.271 -0.068 0.174 -0.330 -0.328 -0.161 RESID 136 (L): 0.246 -0.090 0.527 -0.346 -0.486 -0.327 RESID 137 (E): -1.962 -0.077 -0.587 -0.883 0.087 -0.323 RESID 138 (S): -1.759 -0.132 -0.326 -0.100 1.896 -0.328 RESID 139 (G): 0.955 ----- 0.316 -0.273 ----- -0.137 RESID 140 (I): 8.085 -0.500 ----- 0.662 -0.522 0.658 RESID 141 (P): ----- -0.548 1.276 0.249 0.134 ----- RESID 142 (A): 0.694 0.030 0.974 -0.865 0.168 -0.135 RESID 143 (A): -1.242 -0.021 0.332 -0.043 0.073 0.073 RESID 144 (E): -2.594 -0.163 0.644 -0.932 0.669 -0.131 RESID 145 (S): -1.019 -0.431 0.490 0.122 -1.571 -0.417 RESID 146 (Q): 0.083 -0.302 0.417 0.233 -1.024 -0.305 RESID 147 (I): 1.230 -0.175 0.988 0.277 -2.488 0.240 RESID 148 (V): 4.193 -0.780 1.546 1.510 -1.003 0.273 RESID 149 (Y): 1.785 0.010 0.038 -1.419 -0.191 -0.442 RESID 150 (A): 3.407 -0.031 0.689 -0.029 -1.520 -0.189 RESID 151 (E): -6.053 -0.358 -0.075 0.088 -0.286 -0.472 RESID 152 (R): 4.168 -0.013 ----- -0.481 -1.071 0.168 RESID 153 (P): ----- -0.014 0.897 -0.794 -1.276 ----- RESID 154 (L): 1.792 -0.014 0.725 -0.925 -2.192 0.697 RESID 155 (T): -3.376 -0.235 -0.906 -0.570 -1.018 -0.332 RESID 156 (D): -4.260 -0.070 ----- -1.492 -0.378 -0.924 RESID 157 (N): ----- 0.030 0.551 -0.311 0.394 ----- RESID 158 (H): -2.387 0.399 -0.060 -1.876 -0.601 0.092 RESID 159 (R): 1.584 -0.325 1.181 0.259 -2.282 -0.452 RESID 160 (S): 1.190 -0.028 0.638 -0.915 -0.018 0.305 RESID 161 (L): -1.148 -0.153 1.379 0.024 -1.619 -0.127 RESID 162 (A): -1.295 -0.026 2.456 -0.295 -0.160 0.734 RESID 163 (S): 1.527 -0.175 2.367 -0.511 -0.960 0.391 RESID 164 (Y): 2.672 -0.070 -0.430 1.834 0.098 0.077 RESID 165 (G): -1.280 ----- -0.955 -0.389 ----- 0.188 RESID 166 (L): -1.775 0.037 -1.133 1.441 3.020 -1.227 RESID 167 (K): -4.006 0.252 -1.387 -2.311 2.127 0.651 RESID 168 (D): -4.071 -0.312 -0.029 1.187 1.954 -0.250 RESID 169 (G): 0.925 ----- 0.463 -0.023 ----- 0.005 RESID 170 (D): 0.332 -0.169 -0.578 0.511 -0.601 -0.029 RESID 171 (V): -4.217 0.236 0.698 -1.641 0.334 -0.413 RESID 172 (V): -3.964 0.121 -1.311 -1.332 0.875 -0.155 RESID 173 (I): -1.674 0.080 0.443 -0.910 -0.942 -0.423 RESID 174 (L): 1.757 -0.179 0.611 -0.068 -1.232 -0.300 RESID 175 (R): 0.828 -0.227 -0.209 -0.446 -0.940 -0.238 DATA CS_STAT_INFO N RMS: 2.517 ppm Count: 77 Average Difference: 0.188 +/- 2.527 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 84 Average Difference: 0.066 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 1.069 ppm Count: 78 Average Difference: -0.487 +/- 0.958 ppm DATA CS_STAT_INFO CA RMS: 0.871 ppm Count: 81 Average Difference: 0.248 +/- 0.841 ppm DATA CS_STAT_INFO CB RMS: 1.215 ppm Count: 77 Average Difference: 0.351 +/- 1.171 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 77 Average Difference: 0.127 +/- 0.454 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 174.950 0.528 RESID 95 (H): CA 56.175 56.175 56.491 -0.316 RESID 95 (H): CB 30.684 30.684 30.593 0.091 RESID 96 (I): N 123.708 123.708 122.224 1.484 RESID 96 (I): HA 3.996 3.996 4.581 -0.585 RESID 96 (I): C 176.138 176.138 174.799 1.339 RESID 96 (I): CA 60.581 60.581 59.461 1.120 RESID 96 (I): CB 38.432 38.432 40.516 -2.084 RESID 96 (I): H 8.059 8.059 7.970 0.089 RESID 97 (E): N 125.458 125.458 121.792 3.666 RESID 97 (E): HA 4.513 4.513 4.784 -0.271 RESID 97 (E): C 177.116 177.116 175.793 1.323 RESID 97 (E): CA 56.439 56.439 55.747 0.692 RESID 97 (E): CB 30.017 30.017 31.891 -1.874 RESID 97 (E): H 8.444 8.444 8.598 -0.154 RESID 98 (G): N 110.618 110.618 109.546 1.072 RESID 98 (G): C 174.104 174.104 172.944 1.160 RESID 98 (G): CA 45.110 45.110 45.620 -0.510 RESID 98 (G): H 8.382 8.382 8.390 -0.008 RESID 99 (R): N 120.507 120.507 120.521 -0.014 RESID 99 (R): HA 4.202 4.202 4.811 -0.609 RESID 99 (R): C 175.895 175.895 173.837 2.058 RESID 99 (R): CA 55.354 55.354 55.450 -0.096 RESID 99 (R): CB 30.396 30.396 32.405 -2.009 RESID 99 (R): H 8.133 8.133 8.731 -0.598 RESID 100 (H): N 119.799 119.799 117.284 2.515 RESID 100 (H): HA 4.867 4.867 4.734 0.133 RESID 100 (H): C 174.942 174.942 172.730 2.212 RESID 100 (H): CA 55.327 55.327 55.593 -0.266 RESID 100 (H): CB 31.634 31.634 32.116 -0.482 RESID 100 (H): H 7.957 7.957 8.199 -0.242 RESID 101 (M): N 119.170 119.170 116.422 2.748 RESID 101 (M): HA 4.538 4.538 4.731 -0.193 RESID 101 (M): C 172.869 172.869 173.553 -0.684 RESID 101 (M): CA 54.364 54.364 54.333 0.031 RESID 101 (M): CB 35.740 35.740 36.879 -1.139 RESID 101 (M): H 8.809 8.809 9.187 -0.378 RESID 102 (L): N 125.664 125.664 122.645 3.019 RESID 102 (L): HA 4.917 4.917 5.355 -0.438 RESID 102 (L): C 176.723 176.723 174.401 2.322 RESID 102 (L): CA 53.679 53.679 53.886 -0.207 RESID 102 (L): CB 42.939 42.939 44.855 -1.916 RESID 102 (L): H 9.121 9.121 8.494 0.627 RESID 103 (L): N 125.678 125.678 126.064 -0.386 RESID 103 (L): HA 4.978 4.978 4.953 0.025 RESID 103 (L): C 176.426 176.426 175.931 0.495 RESID 103 (L): CA 52.540 52.540 53.321 -0.781 RESID 103 (L): CB 44.909 44.909 46.121 -1.212 RESID 103 (L): H 8.747 8.747 9.360 -0.613 RESID 104 (T): N 119.440 119.440 117.749 1.691 RESID 104 (T): HA 4.417 4.417 4.850 -0.433 RESID 104 (T): C 171.950 171.950 173.251 -1.301 RESID 104 (T): CA 62.365 62.365 62.111 0.254 RESID 104 (T): CB 69.608 69.608 70.330 -0.722 RESID 104 (T): H 8.416 8.416 8.896 -0.480 RESID 105 (V): N 127.426 127.426 124.309 3.117 RESID 105 (V): HA 4.559 4.559 4.593 -0.034 RESID 105 (V): C 174.685 174.685 173.600 1.085 RESID 105 (V): CA 60.031 60.031 60.555 -0.524 RESID 105 (V): CB 31.897 31.897 33.374 -1.477 RESID 105 (V): H 8.956 8.956 9.018 -0.062 RESID 106 (Y): N 127.513 127.513 129.178 -1.665 RESID 106 (Y): HA 4.801 4.801 4.853 -0.052 RESID 106 (Y): C 174.460 174.460 173.718 0.742 RESID 106 (Y): CA 55.620 55.620 56.398 -0.778 RESID 106 (Y): CB 38.878 38.878 41.218 -2.340 RESID 106 (Y): H 8.693 8.693 9.274 -0.581 RESID 107 (C): N 124.214 124.214 126.602 -2.388 RESID 107 (C): HA 5.482 5.482 4.993 0.489 RESID 107 (C): C 174.009 174.009 173.631 0.378 RESID 107 (C): CA 56.129 56.129 57.698 -1.569 RESID 107 (C): CB 28.919 28.919 29.013 -0.094 RESID 107 (C): H 8.931 8.931 9.047 -0.116 RESID 108 (V): N 127.025 127.025 126.764 0.261 RESID 108 (V): HA 4.487 4.487 4.449 0.038 RESID 108 (V): C 176.608 176.608 174.986 1.622 RESID 108 (V): CA 61.041 61.041 61.662 -0.621 RESID 108 (V): CB 33.145 33.145 33.407 -0.262 RESID 108 (V): H 8.619 8.619 9.214 -0.595 RESID 109 (R): N 124.574 124.574 125.366 -0.792 RESID 109 (R): HA 4.353 4.353 4.694 -0.341 RESID 109 (R): C 178.919 178.919 176.787 2.132 RESID 109 (R): CA 56.248 56.248 54.461 1.787 RESID 109 (R): CB 31.000 31.000 32.843 -1.843 RESID 109 (R): H 8.626 8.626 8.799 -0.173 RESID 110 (R): N 121.981 121.981 123.448 -1.467 RESID 110 (R): HA 3.975 3.975 4.090 -0.115 RESID 110 (R): C 176.883 176.883 176.784 0.099 RESID 110 (R): CA 58.415 58.415 58.761 -0.346 RESID 110 (R): CB 29.350 29.350 30.113 -0.763 RESID 110 (R): H 8.600 8.600 8.784 -0.184 RESID 111 (D): N 115.829 115.829 117.442 -1.613 RESID 111 (D): HA 4.328 4.328 4.666 -0.338 RESID 111 (D): C 176.670 176.670 176.014 0.656 RESID 111 (D): CA 53.132 53.132 53.268 -0.136 RESID 111 (D): CB 39.193 39.193 40.355 -1.162 RESID 111 (D): H 7.618 7.618 8.256 -0.638 RESID 112 (L): N 113.260 113.260 118.086 -4.826 RESID 112 (L): HA 3.784 3.784 4.018 -0.234 RESID 112 (L): C 177.162 177.162 176.102 1.060 RESID 112 (L): CA 56.737 56.737 55.841 0.896 RESID 112 (L): CB 38.223 38.223 39.903 -1.680 RESID 112 (L): H 8.031 8.031 7.751 0.280 RESID 113 (S): N 116.989 116.989 113.913 3.076 RESID 113 (S): HA 4.267 4.267 4.416 -0.149 RESID 113 (S): C 173.074 173.074 174.843 -1.769 RESID 113 (S): CA 58.927 58.927 58.526 0.401 RESID 113 (S): CB 63.590 63.590 62.793 0.797 RESID 113 (S): H 8.226 8.226 8.194 0.032 RESID 114 (E): N 118.423 118.423 120.209 -1.786 RESID 114 (E): HA 5.445 5.445 4.657 0.788 RESID 114 (E): C 176.914 176.914 174.771 2.143 RESID 114 (E): CA 54.456 54.456 55.629 -1.173 RESID 114 (E): CB 33.419 33.419 31.164 2.255 RESID 114 (E): H 8.278 8.278 7.657 0.621 RESID 115 (V): N 120.536 120.536 120.718 -0.182 RESID 115 (V): HA 4.476 4.476 4.334 0.142 RESID 115 (V): C 173.316 173.316 173.140 0.176 RESID 115 (V): CA 60.669 60.669 60.572 0.097 RESID 115 (V): CB 35.186 35.186 34.539 0.647 RESID 115 (V): H 8.591 8.591 8.367 0.224 RESID 116 (T): N 120.039 120.039 118.506 1.533 RESID 116 (T): HA 5.472 5.472 5.065 0.407 RESID 116 (T): C 173.805 173.805 173.248 0.557 RESID 116 (T): CA 59.714 59.714 59.436 0.278 RESID 116 (T): CB 70.772 70.772 69.834 0.938 RESID 116 (T): H 8.286 8.286 7.914 0.372 RESID 117 (F): N 121.867 121.867 121.755 0.112 RESID 117 (F): HA 4.894 4.894 4.925 -0.031 RESID 117 (F): C 172.895 172.895 172.861 0.034 RESID 117 (F): CA 55.477 55.477 56.470 -0.993 RESID 117 (F): CB 40.117 40.117 40.934 -0.817 RESID 117 (F): H 8.370 8.370 8.643 -0.273 RESID 118 (S): N 114.737 114.737 115.734 -0.997 RESID 118 (S): HA 5.466 5.466 5.428 0.038 RESID 118 (S): C 173.624 173.624 173.376 0.248 RESID 118 (S): CA 56.619 56.619 57.734 -1.115 RESID 118 (S): CB 65.014 65.014 66.008 -0.994 RESID 118 (S): H 8.637 8.637 8.445 0.192 RESID 119 (L): N 123.080 123.080 123.046 0.034 RESID 119 (L): HA 4.697 4.697 4.840 -0.143 RESID 119 (L): C 174.640 174.640 174.821 -0.181 RESID 119 (L): CA 53.535 53.535 54.097 -0.562 RESID 119 (L): CB 46.771 46.771 46.507 0.264 RESID 119 (L): H 9.007 9.007 9.357 -0.350 RESID 120 (Q): N 123.739 123.739 122.342 1.397 RESID 120 (Q): HA 5.006 5.006 5.281 -0.275 RESID 120 (Q): C 175.709 175.709 175.090 0.619 RESID 120 (Q): CA 54.483 54.483 54.794 -0.310 RESID 120 (Q): CB 29.297 29.297 29.956 -0.659 RESID 120 (Q): H 8.479 8.479 8.489 -0.010 RESID 121 (V): N 118.873 118.873 116.365 2.508 RESID 121 (V): HA 4.382 4.382 4.131 0.251 RESID 121 (V): C 173.572 173.572 173.391 0.181 RESID 121 (V): CA 58.134 58.134 59.284 -1.150 RESID 121 (V): CB 35.283 35.283 34.746 0.537 RESID 121 (V): H 8.846 8.846 8.902 -0.056 RESID 122 (D): N 121.269 121.269 120.003 1.266 RESID 122 (D): HA 4.466 4.466 4.810 -0.344 RESID 122 (D): C 176.911 176.911 177.452 -0.541 RESID 122 (D): CA 52.878 52.878 53.203 -0.325 RESID 122 (D): CB 41.943 41.943 43.339 -1.396 RESID 122 (D): H 6.289 6.289 8.346 -2.057 RESID 123 (A): N 126.066 126.066 124.920 1.146 RESID 123 (A): HA 3.777 3.777 4.100 -0.323 RESID 123 (A): C 177.018 177.018 178.360 -1.342 RESID 123 (A): CA 54.607 54.607 54.678 -0.071 RESID 123 (A): CB 18.923 18.923 19.205 -0.282 RESID 123 (A): H 8.468 8.468 8.612 -0.144 RESID 124 (D): N 112.700 112.700 116.107 -3.407 RESID 124 (D): HA 4.662 4.662 4.727 -0.065 RESID 124 (D): C 177.275 177.275 175.555 1.720 RESID 124 (D): CA 53.813 53.813 53.056 0.757 RESID 124 (D): CB 40.198 40.198 40.723 -0.525 RESID 124 (D): H 8.342 8.342 8.399 -0.057 RESID 125 (F): N 121.605 121.605 121.036 0.569 RESID 125 (F): HA 4.511 4.511 4.413 0.098 RESID 125 (F): C 176.641 176.641 175.234 1.407 RESID 125 (F): CA 56.208 56.208 58.613 -2.405 RESID 125 (F): CB 38.709 38.709 40.314 -1.605 RESID 125 (F): H 7.806 7.806 7.410 0.396 RESID 126 (E): N 120.745 120.745 125.871 -5.126 RESID 126 (E): HA 4.217 4.217 4.368 -0.151 RESID 126 (E): C 179.341 179.341 177.729 1.612 RESID 126 (E): CA 55.994 55.994 56.871 -0.877 RESID 126 (E): CB 30.893 30.893 30.485 0.408 RESID 126 (E): H 8.452 8.452 8.236 0.216 RESID 127 (L): N 123.653 123.653 124.527 -0.874 RESID 127 (L): HA 4.004 4.004 4.183 -0.179 RESID 127 (L): C 179.438 179.438 178.345 1.093 RESID 127 (L): CA 58.474 58.474 58.481 -0.007 RESID 127 (L): CB 43.065 43.065 42.208 0.857 RESID 127 (L): H 8.395 8.395 8.785 -0.390 RESID 128 (H): N 116.073 116.073 118.299 -2.226 RESID 128 (H): HA 4.001 4.001 4.186 -0.185 RESID 128 (H): C 177.697 177.697 177.414 0.283 RESID 128 (H): CA 59.863 59.863 60.234 -0.371 RESID 128 (H): CB 29.995 29.995 30.078 -0.083 RESID 128 (H): H 8.911 8.911 7.777 1.134 RESID 129 (N): N 118.835 118.835 117.854 0.981 RESID 129 (N): HA 4.298 4.298 4.533 -0.235 RESID 129 (N): C 177.857 177.857 177.755 0.102 RESID 129 (N): CA 55.210 55.210 55.320 -0.110 RESID 129 (N): CB 38.223 38.223 37.846 0.377 RESID 129 (N): H 6.621 6.621 7.989 -1.368 RESID 130 (F): N 121.265 121.265 122.218 -0.953 RESID 130 (F): HA 4.265 4.265 4.552 -0.287 RESID 130 (F): C 177.165 177.165 176.560 0.605 RESID 130 (F): CA 61.025 61.025 61.114 -0.089 RESID 130 (F): CB 39.731 39.731 39.134 0.597 RESID 130 (F): H 7.787 7.787 8.930 -1.143 RESID 131 (R): N 119.461 119.461 119.280 0.181 RESID 131 (R): HA 3.468 3.468 3.962 -0.494 RESID 131 (R): C 178.925 178.925 178.387 0.538 RESID 131 (R): CA 59.998 59.998 58.062 1.935 RESID 131 (R): CB 30.125 30.125 28.733 1.392 RESID 131 (R): H 8.896 8.896 8.711 0.185 RESID 132 (A): N 121.581 121.581 122.748 -1.167 RESID 132 (A): HA 4.075 4.075 4.263 -0.188 RESID 132 (A): C 180.711 180.711 179.348 1.363 RESID 132 (A): CA 54.921 54.921 54.284 0.637 RESID 132 (A): CB 17.632 17.632 18.593 -0.961 RESID 132 (A): H 7.396 7.396 7.391 0.005 RESID 133 (L): N 119.857 119.857 119.845 0.012 RESID 133 (L): HA 4.048 4.048 4.105 -0.057 RESID 133 (L): C 179.789 179.789 178.432 1.357 RESID 133 (L): CA 57.419 57.419 58.713 -1.294 RESID 133 (L): CB 42.038 42.038 41.902 0.136 RESID 133 (L): H 7.583 7.583 8.223 -0.640 RESID 134 (C): N 115.570 115.570 116.395 -0.825 RESID 134 (C): HA 3.823 3.823 4.242 -0.419 RESID 134 (C): C 178.409 178.409 176.770 1.639 RESID 134 (C): CA 64.044 64.044 61.211 2.833 RESID 134 (C): CB 26.908 26.908 26.858 0.051 RESID 134 (C): H 7.861 7.861 8.218 -0.357 RESID 135 (E): N 124.038 124.038 123.309 0.729 RESID 135 (E): HA 3.934 3.934 4.053 -0.119 RESID 135 (E): C 178.661 178.661 178.292 0.369 RESID 135 (E): CA 58.914 58.914 59.217 -0.303 RESID 135 (E): CB 29.255 29.255 29.544 -0.289 RESID 135 (E): H 7.791 7.791 7.685 0.106 RESID 136 (L): N 120.552 120.552 120.078 0.474 RESID 136 (L): HA 3.857 3.857 4.008 -0.151 RESID 136 (L): C 179.347 179.347 178.619 0.728 RESID 136 (L): CA 57.596 57.596 57.858 -0.262 RESID 136 (L): CB 41.456 41.456 41.970 -0.514 RESID 136 (L): H 7.440 7.440 7.880 -0.440 RESID 137 (E): N 114.580 114.580 117.501 -2.921 RESID 137 (E): HA 3.811 3.811 3.927 -0.116 RESID 137 (E): C 177.943 177.943 178.227 -0.284 RESID 137 (E): CA 56.935 56.935 58.199 -1.264 RESID 137 (E): CB 29.097 29.097 29.238 -0.141 RESID 137 (E): H 7.363 7.363 7.769 -0.406 RESID 138 (S): N 110.577 110.577 112.002 -1.425 RESID 138 (S): HA 4.103 4.103 4.366 -0.263 RESID 138 (S): C 175.808 175.808 175.849 -0.041 RESID 138 (S): CA 59.314 59.314 58.773 0.541 RESID 138 (S): CB 66.341 66.341 65.101 1.240 RESID 138 (S): H 7.731 7.731 7.962 -0.231 RESID 139 (G): N 112.370 112.370 112.136 0.234 RESID 139 (G): C 174.111 174.111 174.142 -0.031 RESID 139 (G): CA 45.527 45.527 45.971 -0.444 RESID 139 (G): H 7.997 7.997 8.157 -0.160 RESID 140 (I): N 123.665 123.665 115.544 8.121 RESID 140 (I): HA 4.147 4.147 4.754 -0.607 RESID 140 (I): CA 58.157 58.157 57.466 0.691 RESID 140 (I): CB 38.769 38.769 39.350 -0.581 RESID 140 (I): H 8.039 8.039 7.188 0.851 RESID 141 (P): HA 4.039 4.039 4.529 -0.490 RESID 141 (P): C 178.482 178.482 176.965 1.517 RESID 141 (P): CA 62.804 62.804 62.512 0.292 RESID 141 (P): CB 31.975 31.975 31.103 0.872 RESID 142 (A): N 128.827 128.827 129.676 -0.849 RESID 142 (A): HA 4.058 4.058 4.130 -0.072 RESID 142 (A): C 180.067 180.067 179.023 1.044 RESID 142 (A): CA 53.983 53.983 54.506 -0.523 RESID 142 (A): CB 18.781 18.781 18.794 -0.013 RESID 142 (A): H 9.166 9.166 9.186 -0.020 RESID 143 (A): N 118.038 118.038 120.660 -2.622 RESID 143 (A): HA 4.079 4.079 4.070 0.009 RESID 143 (A): C 178.775 178.775 178.555 0.220 RESID 143 (A): CA 54.036 54.036 54.175 -0.139 RESID 143 (A): CB 18.655 18.655 18.580 0.075 RESID 143 (A): H 8.494 8.494 8.528 -0.034 RESID 144 (E): N 114.118 114.118 116.918 -2.800 RESID 144 (E): HA 4.397 4.397 4.519 -0.122 RESID 144 (E): C 176.061 176.061 175.432 0.629 RESID 144 (E): CA 54.972 54.972 55.793 -0.821 RESID 144 (E): CB 30.716 30.716 30.058 0.658 RESID 144 (E): H 7.722 7.722 7.975 -0.253 RESID 145 (S): N 113.079 113.079 113.649 -0.570 RESID 145 (S): HA 4.591 4.591 5.059 -0.468 RESID 145 (S): C 173.880 173.880 173.294 0.586 RESID 145 (S): CA 57.641 57.641 56.461 1.180 RESID 145 (S): CB 64.948 64.948 66.108 -1.160 RESID 145 (S): H 7.335 7.335 7.745 -0.410 RESID 146 (Q): N 121.084 121.084 118.092 2.992 RESID 146 (Q): HA 4.507 4.507 4.799 -0.292 RESID 146 (Q): C 174.580 174.580 173.781 0.799 RESID 146 (Q): CA 54.282 54.282 54.217 0.065 RESID 146 (Q): CB 31.119 31.119 33.506 -2.387 RESID 146 (Q): H 8.729 8.729 8.656 0.073 RESID 147 (I): N 125.168 125.168 122.904 2.264 RESID 147 (I): HA 4.896 4.896 4.717 0.179 RESID 147 (I): C 175.032 175.032 173.626 1.406 RESID 147 (I): CA 59.471 59.471 59.148 0.323 RESID 147 (I): CB 38.420 38.420 40.668 -2.248 RESID 147 (I): H 8.883 8.883 8.703 0.180 RESID 148 (V): N 128.681 128.681 128.476 0.205 RESID 148 (V): HA 4.450 4.450 4.939 -0.488 RESID 148 (V): C 174.563 174.563 173.984 0.579 RESID 148 (V): CA 60.788 60.788 60.173 0.615 RESID 148 (V): CB 34.290 34.290 34.514 -0.224 RESID 148 (V): H 9.540 9.540 8.712 0.828 RESID 149 (Y): N 126.782 126.782 127.136 -0.354 RESID 149 (Y): HA 4.954 4.954 4.902 0.052 RESID 149 (Y): C 174.821 174.821 174.588 0.233 RESID 149 (Y): CA 55.326 55.326 56.668 -1.342 RESID 149 (Y): CB 41.734 41.734 42.344 -0.610 RESID 149 (Y): H 8.531 8.531 9.050 -0.519 RESID 150 (A): N 133.938 133.938 130.309 3.629 RESID 150 (A): HA 3.566 3.566 3.581 -0.015 RESID 150 (A): C 176.721 176.721 176.117 0.604 RESID 150 (A): CA 52.615 52.615 52.813 -0.198 RESID 150 (A): CB 15.629 15.629 16.871 -1.242 RESID 150 (A): H 8.859 8.859 8.843 0.016 RESID 151 (E): N 106.551 106.551 112.315 -5.764 RESID 151 (E): HA 3.427 3.427 3.790 -0.363 RESID 151 (E): C 175.774 175.774 175.825 -0.051 RESID 151 (E): CA 57.574 57.574 57.717 -0.143 RESID 151 (E): CB 27.549 27.549 28.461 -0.912 RESID 151 (E): H 8.234 8.234 8.586 -0.352 RESID 152 (R): N 122.088 122.088 118.828 3.260 RESID 152 (R): HA 4.861 4.861 4.839 0.022 RESID 152 (R): CA 52.541 52.541 53.266 -0.725 RESID 152 (R): CB 31.736 31.736 31.536 0.200 RESID 152 (R): H 7.940 7.940 7.869 0.071 RESID 153 (P): HA 4.828 4.828 4.725 0.103 RESID 153 (P): C 177.060 177.060 176.542 0.518 RESID 153 (P): CA 61.661 61.661 62.613 -0.952 RESID 153 (P): CB 31.416 31.416 32.576 -1.160 RESID 154 (L): N 125.156 125.156 124.971 0.185 RESID 154 (L): HA 4.281 4.281 4.424 -0.143 RESID 154 (L): C 177.761 177.761 177.238 0.523 RESID 154 (L): CA 53.544 53.544 54.484 -0.940 RESID 154 (L): CB 39.677 39.677 40.222 -0.545 RESID 154 (L): H 8.886 8.886 8.712 0.174 RESID 155 (T): N 111.734 111.734 113.154 -1.420 RESID 155 (T): HA 4.334 4.334 4.451 -0.117 RESID 155 (T): C 174.355 174.355 175.106 -0.751 RESID 155 (T): CA 61.826 61.826 62.292 -0.466 RESID 155 (T): CB 69.814 69.814 70.031 -0.216 RESID 155 (T): H 8.000 8.000 8.024 -0.024 RESID 156 (D): N 121.645 121.645 124.233 -2.588 RESID 156 (D): HA 4.881 4.881 4.893 -0.012 RESID 156 (D): CA 52.666 52.666 53.013 -0.347 RESID 156 (D): CB 40.535 40.535 40.292 0.243 RESID 156 (D): H 7.662 7.662 7.904 -0.242 RESID 157 (N): HA 4.585 4.585 4.580 0.005 RESID 157 (N): C 176.048 176.048 176.340 -0.292 RESID 157 (N): CA 54.889 54.889 55.206 -0.317 RESID 157 (N): CB 38.879 38.879 38.779 0.100 RESID 158 (H): N 116.116 116.116 118.925 -2.809 RESID 158 (H): HA 4.910 4.910 4.529 0.381 RESID 158 (H): C 174.432 174.432 175.721 -1.289 RESID 158 (H): CA 55.464 55.464 57.487 -2.023 RESID 158 (H): CB 28.919 28.919 30.063 -1.144 RESID 158 (H): H 8.422 8.422 7.709 0.713 RESID 159 (R): N 120.591 120.591 119.728 0.863 RESID 159 (R): HA 4.292 4.292 4.494 -0.202 RESID 159 (R): C 176.068 176.068 175.764 0.304 RESID 159 (R): CA 54.829 54.829 56.195 -1.366 RESID 159 (R): CB 31.660 31.660 31.251 0.409 RESID 159 (R): H 7.092 7.092 7.830 -0.738 RESID 160 (S): N 118.074 118.074 116.438 1.636 RESID 160 (S): HA 4.947 4.947 4.966 -0.019 RESID 160 (S): C 176.459 176.459 176.403 0.056 RESID 160 (S): CA 56.232 56.232 57.562 -1.330 RESID 160 (S): CB 65.085 65.085 64.841 0.244 RESID 160 (S): H 8.658 8.658 8.423 0.235 RESID 161 (L): N 119.816 119.816 121.808 -1.992 RESID 161 (L): HA 3.948 3.948 4.144 -0.196 RESID 161 (L): C 180.140 180.140 178.656 1.484 RESID 161 (L): CA 58.003 58.003 57.831 0.172 RESID 161 (L): CB 39.545 39.545 41.007 -1.462 RESID 161 (L): H 8.404 8.404 8.814 -0.410 RESID 162 (A): N 119.775 119.775 120.747 -0.972 RESID 162 (A): HA 4.034 4.034 4.010 0.024 RESID 162 (A): C 182.331 182.331 179.948 2.383 RESID 162 (A): CA 54.506 54.506 54.931 -0.425 RESID 162 (A): CB 17.924 17.924 18.026 -0.102 RESID 162 (A): H 8.637 8.637 8.180 0.457 RESID 163 (S): N 116.587 116.587 114.534 2.053 RESID 163 (S): HA 4.076 4.076 4.290 -0.214 RESID 163 (S): C 177.404 177.404 174.961 2.443 RESID 163 (S): CA 60.665 60.665 60.406 0.259 RESID 163 (S): CB 62.215 62.215 63.136 -0.922 RESID 163 (S): H 8.140 8.140 7.826 0.314 RESID 164 (Y): N 120.891 120.891 119.001 1.890 RESID 164 (Y): HA 4.465 4.465 4.626 -0.161 RESID 164 (Y): C 175.911 175.911 175.333 0.578 RESID 164 (Y): CA 59.970 59.970 58.410 1.560 RESID 164 (Y): CB 39.150 39.150 39.200 -0.050 RESID 164 (Y): H 7.635 7.635 7.570 0.065 RESID 165 (G): N 106.365 106.365 107.517 -1.152 RESID 165 (G): C 173.834 173.834 174.414 -0.580 RESID 165 (G): CA 44.773 44.773 45.200 -0.427 RESID 165 (G): H 7.868 7.868 7.577 0.291 RESID 166 (L): N 119.882 119.882 120.900 -1.018 RESID 166 (L): HA 3.905 3.905 4.187 -0.282 RESID 166 (L): C 175.688 175.688 177.192 -1.504 RESID 166 (L): CA 55.780 55.780 54.386 1.394 RESID 166 (L): CB 42.281 42.281 39.233 3.047 RESID 166 (L): H 6.595 6.595 7.781 -1.186 RESID 167 (K): N 119.566 119.566 123.888 -4.322 RESID 167 (K): HA 4.447 4.447 4.210 0.237 RESID 167 (K): C 174.800 174.800 176.031 -1.231 RESID 167 (K): CA 53.843 53.843 55.994 -2.151 RESID 167 (K): CB 35.493 35.493 33.451 2.042 RESID 167 (K): H 8.570 8.570 8.412 0.158 RESID 168 (D): N 116.485 116.485 120.006 -3.521 RESID 168 (D): HA 4.140 4.140 4.368 -0.228 RESID 168 (D): C 177.544 177.544 177.684 -0.140 RESID 168 (D): CA 56.207 56.207 55.105 1.102 RESID 168 (D): CB 42.007 42.007 40.139 1.868 RESID 168 (D): H 8.054 8.054 8.343 -0.289 RESID 169 (G): N 114.942 114.942 114.414 0.528 RESID 169 (G): C 175.186 175.186 174.923 0.263 RESID 169 (G): CA 44.889 44.889 44.879 0.010 RESID 169 (G): H 9.146 9.146 9.033 0.113 RESID 170 (D): N 122.110 122.110 122.906 -0.796 RESID 170 (D): HA 4.731 4.731 4.824 -0.093 RESID 170 (D): C 174.550 174.550 175.451 -0.901 RESID 170 (D): CA 54.913 54.913 55.316 -0.403 RESID 170 (D): CB 42.308 42.308 42.150 0.158 RESID 170 (D): H 8.001 8.001 8.048 -0.047 RESID 171 (V): N 117.379 117.379 120.797 -3.418 RESID 171 (V): HA 5.072 5.072 4.952 0.120 RESID 171 (V): C 176.316 176.316 175.905 0.411 RESID 171 (V): CA 59.735 59.735 61.106 -1.371 RESID 171 (V): CB 34.001 34.001 33.555 0.446 RESID 171 (V): H 7.962 7.962 8.368 -0.406 RESID 172 (V): N 122.434 122.434 120.087 2.347 RESID 172 (V): HA 4.660 4.660 5.080 -0.420 RESID 172 (V): C 173.454 173.454 174.742 -1.288 RESID 172 (V): CA 59.462 59.462 59.322 0.140 RESID 172 (V): CB 34.809 34.809 34.999 -0.190 RESID 172 (V): H 8.931 8.931 9.054 -0.123 RESID 173 (I): N 124.245 124.245 122.642 1.603 RESID 173 (I): HA 5.041 5.041 4.928 0.113 RESID 173 (I): C 174.643 174.643 175.284 -0.641 RESID 173 (I): CA 59.098 59.098 59.807 -0.709 RESID 173 (I): CB 39.799 39.799 38.947 0.852 RESID 173 (I): H 8.647 8.647 8.991 -0.344 RESID 174 (L): N 129.949 129.949 130.064 -0.115 RESID 174 (L): HA 5.218 5.218 4.961 0.257 RESID 174 (L): C 175.100 175.100 174.919 0.181 RESID 174 (L): CA 53.187 53.187 54.066 -0.880 RESID 174 (L): CB 45.157 45.157 44.352 0.805 RESID 174 (L): H 8.906 8.906 9.284 -0.378 RESID 175 (R): N 124.110 124.110 125.161 -1.051 RESID 175 (R): HA 5.037 5.037 5.085 -0.048 RESID 175 (R): C 174.849 174.849 174.828 0.021 RESID 175 (R): CA 54.087 54.087 54.869 -0.782 RESID 175 (R): CB 32.882 32.882 32.529 0.353 RESID 175 (R): H 8.995 8.995 9.284 -0.289 N HA C CA CB H RESID 96 (I): 1.484 -0.585 1.339 1.120 -2.084 0.089 RESID 97 (E): 3.666 -0.271 1.323 0.692 -1.874 -0.154 RESID 98 (G): 1.072 ----- 1.160 -0.510 ----- -0.008 RESID 99 (R): -0.014 -0.609 2.058 -0.096 -2.009 -0.598 RESID 100 (H): 2.515 0.133 2.212 -0.266 -0.482 -0.242 RESID 101 (M): 2.748 -0.193 -0.684 0.031 -1.139 -0.378 RESID 102 (L): 3.019 -0.438 2.322 -0.207 -1.916 0.627 RESID 103 (L): -0.386 0.025 0.495 -0.781 -1.212 -0.613 RESID 104 (T): 1.691 -0.433 -1.301 0.254 -0.722 -0.480 RESID 105 (V): 3.117 -0.034 1.085 -0.524 -1.477 -0.062 RESID 106 (Y): -1.665 -0.052 0.742 -0.778 -2.340 -0.581 RESID 107 (C): -2.388 0.489 0.378 -1.569 -0.094 -0.116 RESID 108 (V): 0.261 0.038 1.622 -0.621 -0.262 -0.595 RESID 109 (R): -0.792 -0.341 2.132 1.787 -1.843 -0.173 RESID 110 (R): -1.467 -0.115 0.099 -0.346 -0.763 -0.184 RESID 111 (D): -1.613 -0.338 0.656 -0.136 -1.162 -0.638 RESID 112 (L): -4.826 -0.234 1.060 0.896 -1.680 0.280 RESID 113 (S): 3.076 -0.149 -1.769 0.401 0.797 0.032 RESID 114 (E): -1.786 0.788 2.143 -1.173 2.255 0.621 RESID 115 (V): -0.182 0.142 0.176 0.097 0.647 0.224 RESID 116 (T): 1.533 0.407 0.557 0.278 0.938 0.372 RESID 117 (F): 0.112 -0.031 0.034 -0.993 -0.817 -0.273 RESID 118 (S): -0.997 0.038 0.248 -1.115 -0.994 0.192 RESID 119 (L): 0.034 -0.143 -0.181 -0.562 0.264 -0.350 RESID 120 (Q): 1.397 -0.275 0.619 -0.310 -0.659 -0.010 RESID 121 (V): 2.508 0.251 0.181 -1.150 0.537 -0.056 RESID 122 (D): 1.266 -0.344 -0.541 -0.325 -1.396 -2.057 RESID 123 (A): 1.146 -0.323 -1.342 -0.071 -0.282 -0.144 RESID 124 (D): -3.407 -0.065 1.720 0.757 -0.525 -0.057 RESID 125 (F): 0.569 0.098 1.407 -2.405 -1.605 0.396 RESID 126 (E): -5.126 -0.151 1.612 -0.877 0.408 0.216 RESID 127 (L): -0.874 -0.179 1.093 -0.007 0.857 -0.390 RESID 128 (H): -2.226 -0.185 0.283 -0.371 -0.083 1.134 RESID 129 (N): 0.981 -0.235 0.102 -0.110 0.377 -1.368 RESID 130 (F): -0.953 -0.287 0.605 -0.089 0.597 -1.143 RESID 131 (R): 0.181 -0.494 0.538 1.935 1.392 0.185 RESID 132 (A): -1.167 -0.188 1.363 0.637 -0.961 0.005 RESID 133 (L): 0.012 -0.057 1.357 -1.294 0.136 -0.640 RESID 134 (C): -0.825 -0.419 1.639 2.833 0.051 -0.357 RESID 135 (E): 0.729 -0.119 0.369 -0.303 -0.289 0.106 RESID 136 (L): 0.474 -0.151 0.728 -0.262 -0.514 -0.440 RESID 137 (E): -2.921 -0.116 -0.284 -1.264 -0.141 -0.406 RESID 138 (S): -1.425 -0.263 -0.041 0.541 1.240 -0.231 RESID 139 (G): 0.234 ----- -0.031 -0.444 ----- -0.160 RESID 140 (I): 8.121 -0.607 ----- 0.691 -0.581 0.851 RESID 141 (P): ----- -0.490 1.517 0.292 0.872 ----- RESID 142 (A): -0.849 -0.072 1.044 -0.523 -0.013 -0.020 RESID 143 (A): -2.622 0.009 0.220 -0.139 0.075 -0.034 RESID 144 (E): -2.800 -0.122 0.629 -0.821 0.658 -0.253 RESID 145 (S): -0.570 -0.468 0.586 1.180 -1.160 -0.410 RESID 146 (Q): 2.992 -0.292 0.799 0.065 -2.387 0.073 RESID 147 (I): 2.264 0.179 1.406 0.323 -2.248 0.180 RESID 148 (V): 0.205 -0.488 0.579 0.615 -0.224 0.828 RESID 149 (Y): -0.354 0.052 0.233 -1.342 -0.610 -0.519 RESID 150 (A): 3.629 -0.015 0.604 -0.198 -1.242 0.016 RESID 151 (E): -5.764 -0.363 -0.051 -0.143 -0.912 -0.352 RESID 152 (R): 3.260 0.022 ----- -0.725 0.200 0.071 RESID 153 (P): ----- 0.103 0.518 -0.952 -1.160 ----- RESID 154 (L): 0.185 -0.143 0.523 -0.940 -0.545 0.174 RESID 155 (T): -1.420 -0.117 -0.751 -0.466 -0.216 -0.024 RESID 156 (D): -2.588 -0.012 ----- -0.347 0.243 -0.242 RESID 157 (N): ----- 0.005 -0.292 -0.317 0.100 ----- RESID 158 (H): -2.809 0.381 -1.289 -2.023 -1.144 0.713 RESID 159 (R): 0.863 -0.202 0.304 -1.366 0.409 -0.738 RESID 160 (S): 1.636 -0.019 0.056 -1.330 0.244 0.235 RESID 161 (L): -1.992 -0.196 1.484 0.172 -1.462 -0.410 RESID 162 (A): -0.972 0.024 2.383 -0.425 -0.102 0.457 RESID 163 (S): 2.053 -0.214 2.443 0.259 -0.922 0.314 RESID 164 (Y): 1.890 -0.161 0.578 1.560 -0.050 0.065 RESID 165 (G): -1.152 ----- -0.580 -0.427 ----- 0.291 RESID 166 (L): -1.018 -0.282 -1.504 1.394 3.047 -1.186 RESID 167 (K): -4.322 0.237 -1.231 -2.151 2.042 0.158 RESID 168 (D): -3.521 -0.228 -0.140 1.102 1.868 -0.289 RESID 169 (G): 0.528 ----- 0.263 0.010 ----- 0.113 RESID 170 (D): -0.796 -0.093 -0.901 -0.403 0.158 -0.047 RESID 171 (V): -3.418 0.120 0.411 -1.371 0.446 -0.406 RESID 172 (V): 2.347 -0.420 -1.288 0.140 -0.190 -0.123 RESID 173 (I): 1.603 0.113 -0.641 -0.709 0.852 -0.344 RESID 174 (L): -0.115 0.257 0.181 -0.880 0.805 -0.378 RESID 175 (R): -1.051 -0.048 0.021 -0.782 0.353 -0.289 DATA CS_STAT_INFO N RMS: 2.328 ppm Count: 77 Average Difference: 0.101 +/- 2.341 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 84 Average Difference: 0.085 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.086 ppm Count: 78 Average Difference: -0.486 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 0.931 ppm Count: 81 Average Difference: 0.222 +/- 0.910 ppm DATA CS_STAT_INFO CB RMS: 1.122 ppm Count: 77 Average Difference: 0.280 +/- 1.094 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 77 Average Difference: 0.129 +/- 0.492 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 175.095 0.383 RESID 95 (H): CA 56.175 56.175 55.705 0.470 RESID 95 (H): CB 30.684 30.684 31.122 -0.438 RESID 96 (I): N 123.708 123.708 123.067 0.641 RESID 96 (I): HA 3.996 3.996 4.418 -0.422 RESID 96 (I): C 176.138 176.138 174.837 1.301 RESID 96 (I): CA 60.581 60.581 61.248 -0.667 RESID 96 (I): CB 38.432 38.432 39.206 -0.774 RESID 96 (I): H 8.059 8.059 8.524 -0.465 RESID 97 (E): N 125.458 125.458 125.843 -0.385 RESID 97 (E): HA 4.513 4.513 4.679 -0.166 RESID 97 (E): C 177.116 177.116 175.578 1.538 RESID 97 (E): CA 56.439 56.439 56.012 0.427 RESID 97 (E): CB 30.017 30.017 31.188 -1.171 RESID 97 (E): H 8.444 8.444 8.502 -0.058 RESID 98 (G): N 110.618 110.618 109.274 1.344 RESID 98 (G): C 174.104 174.104 172.985 1.119 RESID 98 (G): CA 45.110 45.110 44.807 0.303 RESID 98 (G): H 8.382 8.382 8.413 -0.031 RESID 99 (R): N 120.507 120.507 121.525 -1.018 RESID 99 (R): HA 4.202 4.202 4.664 -0.462 RESID 99 (R): C 175.895 175.895 175.641 0.254 RESID 99 (R): CA 55.354 55.354 56.095 -0.741 RESID 99 (R): CB 30.396 30.396 31.027 -0.631 RESID 99 (R): H 8.133 8.133 8.385 -0.252 RESID 100 (H): N 119.799 119.799 119.022 0.777 RESID 100 (H): HA 4.867 4.867 4.856 0.011 RESID 100 (H): C 174.942 174.942 173.916 1.026 RESID 100 (H): CA 55.327 55.327 54.811 0.516 RESID 100 (H): CB 31.634 31.634 31.286 0.348 RESID 100 (H): H 7.957 7.957 8.064 -0.107 RESID 101 (M): N 119.170 119.170 118.297 0.873 RESID 101 (M): HA 4.538 4.538 4.586 -0.048 RESID 101 (M): C 172.869 172.869 174.481 -1.612 RESID 101 (M): CA 54.364 54.364 54.593 -0.229 RESID 101 (M): CB 35.740 35.740 35.150 0.590 RESID 101 (M): H 8.809 8.809 9.079 -0.270 RESID 102 (L): N 125.664 125.664 122.793 2.871 RESID 102 (L): HA 4.917 4.917 5.406 -0.489 RESID 102 (L): C 176.723 176.723 174.414 2.309 RESID 102 (L): CA 53.679 53.679 54.117 -0.438 RESID 102 (L): CB 42.939 42.939 45.023 -2.084 RESID 102 (L): H 9.121 9.121 8.482 0.639 RESID 103 (L): N 125.678 125.678 126.559 -0.881 RESID 103 (L): HA 4.978 4.978 4.976 0.002 RESID 103 (L): C 176.426 176.426 175.915 0.511 RESID 103 (L): CA 52.540 52.540 53.366 -0.826 RESID 103 (L): CB 44.909 44.909 46.236 -1.327 RESID 103 (L): H 8.747 8.747 9.367 -0.620 RESID 104 (T): N 119.440 119.440 118.079 1.361 RESID 104 (T): HA 4.417 4.417 4.866 -0.449 RESID 104 (T): C 171.950 171.950 173.384 -1.434 RESID 104 (T): CA 62.365 62.365 62.259 0.106 RESID 104 (T): CB 69.608 69.608 70.179 -0.571 RESID 104 (T): H 8.416 8.416 8.925 -0.509 RESID 105 (V): N 127.426 127.426 125.489 1.937 RESID 105 (V): HA 4.559 4.559 4.782 -0.223 RESID 105 (V): C 174.685 174.685 173.712 0.973 RESID 105 (V): CA 60.031 60.031 60.975 -0.944 RESID 105 (V): CB 31.897 31.897 33.788 -1.891 RESID 105 (V): H 8.956 8.956 9.076 -0.120 RESID 106 (Y): N 127.513 127.513 129.149 -1.636 RESID 106 (Y): HA 4.801 4.801 4.892 -0.091 RESID 106 (Y): C 174.460 174.460 173.965 0.495 RESID 106 (Y): CA 55.620 55.620 56.121 -0.501 RESID 106 (Y): CB 38.878 38.878 40.735 -1.857 RESID 106 (Y): H 8.693 8.693 9.389 -0.696 RESID 107 (C): N 124.214 124.214 128.451 -4.237 RESID 107 (C): HA 5.482 5.482 5.171 0.311 RESID 107 (C): C 174.009 174.009 173.267 0.742 RESID 107 (C): CA 56.129 56.129 56.624 -0.495 RESID 107 (C): CB 28.919 28.919 29.300 -0.381 RESID 107 (C): H 8.931 8.931 9.075 -0.143 RESID 108 (V): N 127.025 127.025 129.712 -2.687 RESID 108 (V): HA 4.487 4.487 4.471 0.016 RESID 108 (V): C 176.608 176.608 174.466 2.142 RESID 108 (V): CA 61.041 61.041 61.571 -0.530 RESID 108 (V): CB 33.145 33.145 33.256 -0.111 RESID 108 (V): H 8.619 8.619 9.322 -0.703 RESID 109 (R): N 124.574 124.574 126.989 -2.415 RESID 109 (R): HA 4.353 4.353 4.756 -0.403 RESID 109 (R): C 178.919 178.919 177.587 1.332 RESID 109 (R): CA 56.248 56.248 54.920 1.328 RESID 109 (R): CB 31.000 31.000 32.598 -1.598 RESID 109 (R): H 8.626 8.626 8.868 -0.242 RESID 110 (R): N 121.981 121.981 123.660 -1.679 RESID 110 (R): HA 3.975 3.975 4.137 -0.162 RESID 110 (R): C 176.883 176.883 176.981 -0.098 RESID 110 (R): CA 58.415 58.415 58.990 -0.575 RESID 110 (R): CB 29.350 29.350 30.212 -0.862 RESID 110 (R): H 8.600 8.600 9.002 -0.402 RESID 111 (D): N 115.829 115.829 117.874 -2.045 RESID 111 (D): HA 4.328 4.328 4.658 -0.330 RESID 111 (D): C 176.670 176.670 175.981 0.689 RESID 111 (D): CA 53.132 53.132 53.148 -0.016 RESID 111 (D): CB 39.193 39.193 40.154 -0.961 RESID 111 (D): H 7.618 7.618 7.882 -0.264 RESID 112 (L): N 113.260 113.260 117.129 -3.869 RESID 112 (L): HA 3.784 3.784 4.030 -0.246 RESID 112 (L): C 177.162 177.162 176.191 0.971 RESID 112 (L): CA 56.737 56.737 55.871 0.866 RESID 112 (L): CB 38.223 38.223 39.978 -1.755 RESID 112 (L): H 8.031 8.031 7.656 0.375 RESID 113 (S): N 116.989 116.989 113.389 3.600 RESID 113 (S): HA 4.267 4.267 4.452 -0.185 RESID 113 (S): C 173.074 173.074 174.613 -1.539 RESID 113 (S): CA 58.927 58.927 58.262 0.665 RESID 113 (S): CB 63.590 63.590 62.806 0.784 RESID 113 (S): H 8.226 8.226 8.220 0.006 RESID 114 (E): N 118.423 118.423 119.423 -1.000 RESID 114 (E): HA 5.445 5.445 4.532 0.913 RESID 114 (E): C 176.914 176.914 175.053 1.861 RESID 114 (E): CA 54.456 54.456 55.770 -1.313 RESID 114 (E): CB 33.419 33.419 30.941 2.478 RESID 114 (E): H 8.278 8.278 7.679 0.599 RESID 115 (V): N 120.536 120.536 120.864 -0.328 RESID 115 (V): HA 4.476 4.476 4.331 0.145 RESID 115 (V): C 173.316 173.316 173.177 0.139 RESID 115 (V): CA 60.669 60.669 60.459 0.210 RESID 115 (V): CB 35.186 35.186 35.664 -0.478 RESID 115 (V): H 8.591 8.591 8.527 0.064 RESID 116 (T): N 120.039 120.039 119.804 0.235 RESID 116 (T): HA 5.472 5.472 5.044 0.428 RESID 116 (T): C 173.805 173.805 173.245 0.560 RESID 116 (T): CA 59.714 59.714 59.950 -0.235 RESID 116 (T): CB 70.772 70.772 69.812 0.960 RESID 116 (T): H 8.286 8.286 7.933 0.353 RESID 117 (F): N 121.867 121.867 122.613 -0.746 RESID 117 (F): HA 4.894 4.894 5.014 -0.120 RESID 117 (F): C 172.895 172.895 173.181 -0.286 RESID 117 (F): CA 55.477 55.477 56.214 -0.737 RESID 117 (F): CB 40.117 40.117 41.335 -1.218 RESID 117 (F): H 8.370 8.370 8.466 -0.096 RESID 118 (S): N 114.737 114.737 115.952 -1.215 RESID 118 (S): HA 5.466 5.466 5.490 -0.024 RESID 118 (S): C 173.624 173.624 173.439 0.185 RESID 118 (S): CA 56.619 56.619 57.730 -1.111 RESID 118 (S): CB 65.014 65.014 65.452 -0.438 RESID 118 (S): H 8.637 8.637 8.465 0.172 RESID 119 (L): N 123.080 123.080 123.632 -0.552 RESID 119 (L): HA 4.697 4.697 4.819 -0.122 RESID 119 (L): C 174.640 174.640 175.257 -0.617 RESID 119 (L): CA 53.535 53.535 53.767 -0.232 RESID 119 (L): CB 46.771 46.771 46.068 0.703 RESID 119 (L): H 9.007 9.007 9.295 -0.288 RESID 120 (Q): N 123.739 123.739 122.172 1.567 RESID 120 (Q): HA 5.006 5.006 5.217 -0.211 RESID 120 (Q): C 175.709 175.709 175.203 0.506 RESID 120 (Q): CA 54.483 54.483 54.633 -0.150 RESID 120 (Q): CB 29.297 29.297 29.490 -0.193 RESID 120 (Q): H 8.479 8.479 8.497 -0.018 RESID 121 (V): N 118.873 118.873 116.330 2.543 RESID 121 (V): HA 4.382 4.382 4.182 0.200 RESID 121 (V): C 173.572 173.572 173.818 -0.246 RESID 121 (V): CA 58.134 58.134 59.290 -1.156 RESID 121 (V): CB 35.283 35.283 35.317 -0.034 RESID 121 (V): H 8.846 8.846 8.779 0.067 RESID 122 (D): N 121.269 121.269 120.635 0.634 RESID 122 (D): HA 4.466 4.466 4.783 -0.317 RESID 122 (D): C 176.911 176.911 177.585 -0.674 RESID 122 (D): CA 52.878 52.878 53.659 -0.781 RESID 122 (D): CB 41.943 41.943 42.945 -1.002 RESID 122 (D): H 6.289 6.289 8.291 -2.002 RESID 123 (A): N 126.066 126.066 124.875 1.191 RESID 123 (A): HA 3.777 3.777 4.083 -0.306 RESID 123 (A): C 177.018 177.018 177.719 -0.701 RESID 123 (A): CA 54.607 54.607 54.787 -0.180 RESID 123 (A): CB 18.923 18.923 19.187 -0.264 RESID 123 (A): H 8.468 8.468 8.718 -0.250 RESID 124 (D): N 112.700 112.700 115.929 -3.229 RESID 124 (D): HA 4.662 4.662 4.781 -0.119 RESID 124 (D): C 177.275 177.275 175.450 1.825 RESID 124 (D): CA 53.813 53.813 52.725 1.088 RESID 124 (D): CB 40.198 40.198 40.911 -0.713 RESID 124 (D): H 8.342 8.342 8.225 0.117 RESID 125 (F): N 121.605 121.605 121.534 0.071 RESID 125 (F): HA 4.511 4.511 4.373 0.138 RESID 125 (F): C 176.641 176.641 175.265 1.376 RESID 125 (F): CA 56.208 56.208 58.519 -2.311 RESID 125 (F): CB 38.709 38.709 40.433 -1.724 RESID 125 (F): H 7.806 7.806 7.408 0.398 RESID 126 (E): N 120.745 120.745 126.005 -5.260 RESID 126 (E): HA 4.217 4.217 4.224 -0.007 RESID 126 (E): C 179.341 179.341 177.710 1.631 RESID 126 (E): CA 55.994 55.994 56.862 -0.868 RESID 126 (E): CB 30.893 30.893 30.156 0.737 RESID 126 (E): H 8.452 8.452 8.348 0.104 RESID 127 (L): N 123.653 123.653 125.279 -1.626 RESID 127 (L): HA 4.004 4.004 4.100 -0.096 RESID 127 (L): C 179.438 179.438 178.153 1.285 RESID 127 (L): CA 58.474 58.474 58.225 0.249 RESID 127 (L): CB 43.065 43.065 42.150 0.915 RESID 127 (L): H 8.395 8.395 8.683 -0.288 RESID 128 (H): N 116.073 116.073 118.668 -2.595 RESID 128 (H): HA 4.001 4.001 4.139 -0.138 RESID 128 (H): C 177.697 177.697 177.578 0.119 RESID 128 (H): CA 59.863 59.863 60.458 -0.595 RESID 128 (H): CB 29.995 29.995 29.516 0.479 RESID 128 (H): H 8.911 8.911 7.774 1.137 RESID 129 (N): N 118.835 118.835 117.282 1.553 RESID 129 (N): HA 4.298 4.298 4.538 -0.240 RESID 129 (N): C 177.857 177.857 177.878 -0.021 RESID 129 (N): CA 55.210 55.210 55.914 -0.705 RESID 129 (N): CB 38.223 38.223 37.614 0.609 RESID 129 (N): H 6.621 6.621 8.258 -1.637 RESID 130 (F): N 121.265 121.265 123.312 -2.047 RESID 130 (F): HA 4.265 4.265 4.452 -0.187 RESID 130 (F): C 177.165 177.165 176.799 0.366 RESID 130 (F): CA 61.025 61.025 61.287 -0.262 RESID 130 (F): CB 39.731 39.731 39.135 0.596 RESID 130 (F): H 7.787 7.787 8.654 -0.867 RESID 131 (R): N 119.461 119.461 119.267 0.194 RESID 131 (R): HA 3.468 3.468 3.902 -0.434 RESID 131 (R): C 178.925 178.925 179.006 -0.081 RESID 131 (R): CA 59.998 59.998 59.264 0.734 RESID 131 (R): CB 30.125 30.125 29.957 0.168 RESID 131 (R): H 8.896 8.896 8.463 0.433 RESID 132 (A): N 121.581 121.581 124.153 -2.572 RESID 132 (A): HA 4.075 4.075 4.111 -0.036 RESID 132 (A): C 180.711 180.711 179.361 1.350 RESID 132 (A): CA 54.921 54.921 55.018 -0.097 RESID 132 (A): CB 17.632 17.632 18.491 -0.859 RESID 132 (A): H 7.396 7.396 7.699 -0.303 RESID 133 (L): N 119.857 119.857 118.941 0.916 RESID 133 (L): HA 4.048 4.048 3.993 0.055 RESID 133 (L): C 179.789 179.789 178.706 1.083 RESID 133 (L): CA 57.419 57.419 57.837 -0.418 RESID 133 (L): CB 42.038 42.038 41.830 0.208 RESID 133 (L): H 7.583 7.583 8.451 -0.868 RESID 134 (C): N 115.570 115.570 116.803 -1.233 RESID 134 (C): HA 3.823 3.823 4.195 -0.372 RESID 134 (C): C 178.409 178.409 177.116 1.293 RESID 134 (C): CA 64.044 64.044 61.344 2.700 RESID 134 (C): CB 26.908 26.908 26.334 0.574 RESID 134 (C): H 7.861 7.861 8.259 -0.398 RESID 135 (E): N 124.038 124.038 122.818 1.220 RESID 135 (E): HA 3.934 3.934 4.025 -0.091 RESID 135 (E): C 178.661 178.661 178.576 0.085 RESID 135 (E): CA 58.914 58.914 59.318 -0.404 RESID 135 (E): CB 29.255 29.255 29.632 -0.377 RESID 135 (E): H 7.791 7.791 7.914 -0.123 RESID 136 (L): N 120.552 120.552 120.329 0.223 RESID 136 (L): HA 3.857 3.857 3.979 -0.122 RESID 136 (L): C 179.347 179.347 178.854 0.493 RESID 136 (L): CA 57.596 57.596 57.872 -0.276 RESID 136 (L): CB 41.456 41.456 42.049 -0.593 RESID 136 (L): H 7.440 7.440 7.839 -0.399 RESID 137 (E): N 114.580 114.580 117.277 -2.697 RESID 137 (E): HA 3.811 3.811 3.893 -0.082 RESID 137 (E): C 177.943 177.943 177.965 -0.022 RESID 137 (E): CA 56.935 56.935 58.161 -1.226 RESID 137 (E): CB 29.097 29.097 29.263 -0.166 RESID 137 (E): H 7.363 7.363 8.031 -0.668 RESID 138 (S): N 110.577 110.577 112.637 -2.060 RESID 138 (S): HA 4.103 4.103 4.295 -0.192 RESID 138 (S): C 175.808 175.808 175.156 0.652 RESID 138 (S): CA 59.314 59.314 58.628 0.686 RESID 138 (S): CB 66.341 66.341 64.128 2.213 RESID 138 (S): H 7.731 7.731 7.637 0.094 RESID 139 (G): N 112.370 112.370 109.374 2.996 RESID 139 (G): C 174.111 174.111 173.962 0.149 RESID 139 (G): CA 45.527 45.527 45.532 -0.005 RESID 139 (G): H 7.997 7.997 7.751 0.246 RESID 140 (I): N 123.665 123.665 115.444 8.221 RESID 140 (I): HA 4.147 4.147 4.661 -0.514 RESID 140 (I): CA 58.157 58.157 57.485 0.672 RESID 140 (I): CB 38.769 38.769 39.608 -0.839 RESID 140 (I): H 8.039 8.039 7.295 0.744 RESID 141 (P): HA 4.039 4.039 4.590 -0.551 RESID 141 (P): C 178.482 178.482 177.274 1.208 RESID 141 (P): CA 62.804 62.804 62.397 0.407 RESID 141 (P): CB 31.975 31.975 32.131 -0.156 RESID 142 (A): N 128.827 128.827 128.606 0.221 RESID 142 (A): HA 4.058 4.058 3.981 0.077 RESID 142 (A): C 180.067 180.067 179.059 1.008 RESID 142 (A): CA 53.983 53.983 54.803 -0.820 RESID 142 (A): CB 18.781 18.781 18.458 0.323 RESID 142 (A): H 9.166 9.166 9.176 -0.010 RESID 143 (A): N 118.038 118.038 120.122 -2.084 RESID 143 (A): HA 4.079 4.079 4.088 -0.009 RESID 143 (A): C 178.775 178.775 178.492 0.283 RESID 143 (A): CA 54.036 54.036 54.126 -0.090 RESID 143 (A): CB 18.655 18.655 18.565 0.090 RESID 143 (A): H 8.494 8.494 8.538 -0.044 RESID 144 (E): N 114.118 114.118 116.796 -2.678 RESID 144 (E): HA 4.397 4.397 4.502 -0.105 RESID 144 (E): C 176.061 176.061 175.365 0.696 RESID 144 (E): CA 54.972 54.972 55.658 -0.686 RESID 144 (E): CB 30.716 30.716 30.253 0.463 RESID 144 (E): H 7.722 7.722 7.906 -0.184 RESID 145 (S): N 113.079 113.079 114.666 -1.587 RESID 145 (S): HA 4.591 4.591 5.119 -0.528 RESID 145 (S): C 173.880 173.880 172.901 0.979 RESID 145 (S): CA 57.641 57.641 57.641 -0.000 RESID 145 (S): CB 64.948 64.948 66.238 -1.290 RESID 145 (S): H 7.335 7.335 7.695 -0.360 RESID 146 (Q): N 121.084 121.084 120.548 0.536 RESID 146 (Q): HA 4.507 4.507 4.801 -0.294 RESID 146 (Q): C 174.580 174.580 173.690 0.890 RESID 146 (Q): CA 54.282 54.282 54.090 0.192 RESID 146 (Q): CB 31.119 31.119 33.534 -2.415 RESID 146 (Q): H 8.729 8.729 8.885 -0.156 RESID 147 (I): N 125.168 125.168 123.871 1.297 RESID 147 (I): HA 4.896 4.896 4.944 -0.048 RESID 147 (I): C 175.032 175.032 173.797 1.235 RESID 147 (I): CA 59.471 59.471 59.416 0.055 RESID 147 (I): CB 38.420 38.420 40.645 -2.224 RESID 147 (I): H 8.883 8.883 8.750 0.133 RESID 148 (V): N 128.681 128.681 128.547 0.134 RESID 148 (V): HA 4.450 4.450 4.821 -0.371 RESID 148 (V): C 174.563 174.563 173.556 1.007 RESID 148 (V): CA 60.788 60.788 60.783 0.005 RESID 148 (V): CB 34.290 34.290 35.288 -0.998 RESID 148 (V): H 9.540 9.540 9.121 0.419 RESID 149 (Y): N 126.782 126.782 126.867 -0.085 RESID 149 (Y): HA 4.954 4.954 4.989 -0.035 RESID 149 (Y): C 174.821 174.821 174.574 0.247 RESID 149 (Y): CA 55.326 55.326 56.479 -1.153 RESID 149 (Y): CB 41.734 41.734 42.455 -0.721 RESID 149 (Y): H 8.531 8.531 9.160 -0.629 RESID 150 (A): N 133.938 133.938 131.273 2.665 RESID 150 (A): HA 3.566 3.566 3.695 -0.129 RESID 150 (A): C 176.721 176.721 176.190 0.531 RESID 150 (A): CA 52.615 52.615 52.709 -0.093 RESID 150 (A): CB 15.629 15.629 17.274 -1.645 RESID 150 (A): H 8.859 8.859 9.151 -0.292 RESID 151 (E): N 106.551 106.551 112.892 -6.341 RESID 151 (E): HA 3.427 3.427 3.842 -0.415 RESID 151 (E): C 175.774 175.774 175.942 -0.168 RESID 151 (E): CA 57.574 57.574 57.756 -0.182 RESID 151 (E): CB 27.549 27.549 28.454 -0.905 RESID 151 (E): H 8.234 8.234 8.635 -0.401 RESID 152 (R): N 122.088 122.088 118.354 3.734 RESID 152 (R): HA 4.861 4.861 4.856 0.005 RESID 152 (R): CA 52.541 52.541 53.014 -0.473 RESID 152 (R): CB 31.736 31.736 31.876 -0.140 RESID 152 (R): H 7.940 7.940 7.711 0.229 RESID 153 (P): HA 4.828 4.828 4.695 0.133 RESID 153 (P): C 177.060 177.060 176.393 0.667 RESID 153 (P): CA 61.661 61.661 62.869 -1.208 RESID 153 (P): CB 31.416 31.416 32.361 -0.945 RESID 154 (L): N 125.156 125.156 123.849 1.307 RESID 154 (L): HA 4.281 4.281 4.347 -0.066 RESID 154 (L): C 177.761 177.761 177.137 0.624 RESID 154 (L): CA 53.544 53.544 54.800 -1.256 RESID 154 (L): CB 39.677 39.677 41.567 -1.890 RESID 154 (L): H 8.886 8.886 8.416 0.470 RESID 155 (T): N 111.734 111.734 114.137 -2.403 RESID 155 (T): HA 4.334 4.334 4.550 -0.216 RESID 155 (T): C 174.355 174.355 174.697 -0.342 RESID 155 (T): CA 61.826 61.826 61.695 0.131 RESID 155 (T): CB 69.814 69.814 70.452 -0.638 RESID 155 (T): H 8.000 8.000 8.255 -0.255 RESID 156 (D): N 121.645 121.645 124.478 -2.833 RESID 156 (D): HA 4.881 4.881 4.875 0.006 RESID 156 (D): CA 52.666 52.666 52.997 -0.331 RESID 156 (D): CB 40.535 40.535 41.243 -0.708 RESID 156 (D): H 7.662 7.662 8.053 -0.391 RESID 157 (N): HA 4.585 4.585 4.462 0.123 RESID 157 (N): C 176.048 176.048 176.158 -0.110 RESID 157 (N): CA 54.889 54.889 55.536 -0.647 RESID 157 (N): CB 38.879 38.879 38.307 0.572 RESID 158 (H): N 116.116 116.116 117.713 -1.597 RESID 158 (H): HA 4.910 4.910 4.618 0.292 RESID 158 (H): C 174.432 174.432 175.632 -1.200 RESID 158 (H): CA 55.464 55.464 57.615 -2.151 RESID 158 (H): CB 28.919 28.919 30.075 -1.156 RESID 158 (H): H 8.422 8.422 7.835 0.588 RESID 159 (R): N 120.591 120.591 120.696 -0.105 RESID 159 (R): HA 4.292 4.292 4.371 -0.079 RESID 159 (R): C 176.068 176.068 175.945 0.123 RESID 159 (R): CA 54.829 54.829 56.321 -1.492 RESID 159 (R): CB 31.660 31.660 31.529 0.131 RESID 159 (R): H 7.092 7.092 7.732 -0.640 RESID 160 (S): N 118.074 118.074 116.787 1.287 RESID 160 (S): HA 4.947 4.947 4.931 0.016 RESID 160 (S): C 176.459 176.459 175.820 0.639 RESID 160 (S): CA 56.232 56.232 57.306 -1.074 RESID 160 (S): CB 65.085 65.085 65.120 -0.035 RESID 160 (S): H 8.658 8.658 8.440 0.218 RESID 161 (L): N 119.816 119.816 121.184 -1.368 RESID 161 (L): HA 3.948 3.948 4.080 -0.132 RESID 161 (L): C 180.140 180.140 178.791 1.349 RESID 161 (L): CA 58.003 58.003 57.945 0.058 RESID 161 (L): CB 39.545 39.545 41.229 -1.684 RESID 161 (L): H 8.404 8.404 8.687 -0.283 RESID 162 (A): N 119.775 119.775 120.747 -0.972 RESID 162 (A): HA 4.034 4.034 3.996 0.038 RESID 162 (A): C 182.331 182.331 179.088 3.243 RESID 162 (A): CA 54.506 54.506 54.618 -0.112 RESID 162 (A): CB 17.924 17.924 18.264 -0.340 RESID 162 (A): H 8.637 8.637 7.815 0.822 RESID 163 (S): N 116.587 116.587 113.522 3.065 RESID 163 (S): HA 4.076 4.076 4.211 -0.135 RESID 163 (S): C 177.404 177.404 175.688 1.716 RESID 163 (S): CA 60.665 60.665 61.296 -0.631 RESID 163 (S): CB 62.215 62.215 63.170 -0.955 RESID 163 (S): H 8.140 8.140 7.699 0.441 RESID 164 (Y): N 120.891 120.891 119.340 1.551 RESID 164 (Y): HA 4.465 4.465 4.533 -0.068 RESID 164 (Y): C 175.911 175.911 175.828 0.083 RESID 164 (Y): CA 59.970 59.970 58.441 1.529 RESID 164 (Y): CB 39.150 39.150 39.469 -0.319 RESID 164 (Y): H 7.635 7.635 7.820 -0.185 RESID 165 (G): N 106.365 106.365 106.915 -0.550 RESID 165 (G): C 173.834 173.834 174.619 -0.785 RESID 165 (G): CA 44.773 44.773 45.178 -0.406 RESID 165 (G): H 7.868 7.868 7.700 0.168 RESID 166 (L): N 119.882 119.882 121.397 -1.515 RESID 166 (L): HA 3.905 3.905 4.022 -0.117 RESID 166 (L): C 175.688 175.688 176.938 -1.250 RESID 166 (L): CA 55.780 55.780 54.344 1.436 RESID 166 (L): CB 42.281 42.281 39.178 3.103 RESID 166 (L): H 6.595 6.595 7.860 -1.265 RESID 167 (K): N 119.566 119.566 122.909 -3.343 RESID 167 (K): HA 4.447 4.447 4.310 0.137 RESID 167 (K): C 174.800 174.800 176.148 -1.348 RESID 167 (K): CA 53.843 53.843 55.567 -1.724 RESID 167 (K): CB 35.493 35.493 33.575 1.918 RESID 167 (K): H 8.570 8.570 7.935 0.635 RESID 168 (D): N 116.485 116.485 120.325 -3.840 RESID 168 (D): HA 4.140 4.140 4.379 -0.239 RESID 168 (D): C 177.544 177.544 177.636 -0.092 RESID 168 (D): CA 56.207 56.207 55.233 0.974 RESID 168 (D): CB 42.007 42.007 40.063 1.944 RESID 168 (D): H 8.054 8.054 8.329 -0.275 RESID 169 (G): N 114.942 114.942 113.003 1.939 RESID 169 (G): C 175.186 175.186 174.587 0.599 RESID 169 (G): CA 44.889 44.889 44.835 0.054 RESID 169 (G): H 9.146 9.146 8.850 0.296 RESID 170 (D): N 122.110 122.110 122.585 -0.475 RESID 170 (D): HA 4.731 4.731 4.815 -0.084 RESID 170 (D): C 174.550 174.550 175.197 -0.647 RESID 170 (D): CA 54.913 54.913 54.859 0.053 RESID 170 (D): CB 42.308 42.308 42.591 -0.283 RESID 170 (D): H 8.001 8.001 8.078 -0.077 RESID 171 (V): N 117.379 117.379 120.465 -3.086 RESID 171 (V): HA 5.072 5.072 4.914 0.158 RESID 171 (V): C 176.316 176.316 175.366 0.950 RESID 171 (V): CA 59.735 59.735 61.104 -1.369 RESID 171 (V): CB 34.001 34.001 34.037 -0.036 RESID 171 (V): H 7.962 7.962 8.254 -0.292 RESID 172 (V): N 122.434 122.434 126.466 -4.032 RESID 172 (V): HA 4.660 4.660 4.542 0.118 RESID 172 (V): C 173.454 173.454 174.739 -1.285 RESID 172 (V): CA 59.462 59.462 61.121 -1.659 RESID 172 (V): CB 34.809 34.809 34.504 0.305 RESID 172 (V): H 8.931 8.931 9.124 -0.193 RESID 173 (I): N 124.245 124.245 125.720 -1.475 RESID 173 (I): HA 5.041 5.041 4.820 0.221 RESID 173 (I): C 174.643 174.643 174.420 0.223 RESID 173 (I): CA 59.098 59.098 60.148 -1.050 RESID 173 (I): CB 39.799 39.799 39.602 0.197 RESID 173 (I): H 8.647 8.647 9.185 -0.538 RESID 174 (L): N 129.949 129.949 128.607 1.342 RESID 174 (L): HA 5.218 5.218 5.242 -0.024 RESID 174 (L): C 175.100 175.100 174.671 0.429 RESID 174 (L): CA 53.187 53.187 53.045 0.142 RESID 174 (L): CB 45.157 45.157 45.627 -0.470 RESID 174 (L): H 8.906 8.906 9.265 -0.359 RESID 175 (R): N 124.110 124.110 124.435 -0.325 RESID 175 (R): HA 5.037 5.037 5.195 -0.158 RESID 175 (R): C 174.849 174.849 174.817 0.032 RESID 175 (R): CA 54.087 54.087 54.840 -0.752 RESID 175 (R): CB 32.882 32.882 33.159 -0.277 RESID 175 (R): H 8.995 8.995 9.299 -0.304 N HA C CA CB H RESID 96 (I): 0.641 -0.422 1.301 -0.667 -0.774 -0.465 RESID 97 (E): -0.385 -0.166 1.538 0.427 -1.171 -0.058 RESID 98 (G): 1.344 ----- 1.119 0.303 ----- -0.031 RESID 99 (R): -1.018 -0.462 0.254 -0.741 -0.631 -0.252 RESID 100 (H): 0.777 0.011 1.026 0.516 0.348 -0.107 RESID 101 (M): 0.873 -0.048 -1.612 -0.229 0.590 -0.270 RESID 102 (L): 2.871 -0.489 2.309 -0.438 -2.084 0.639 RESID 103 (L): -0.881 0.002 0.511 -0.826 -1.327 -0.620 RESID 104 (T): 1.361 -0.449 -1.434 0.106 -0.571 -0.509 RESID 105 (V): 1.937 -0.223 0.973 -0.944 -1.891 -0.120 RESID 106 (Y): -1.636 -0.091 0.495 -0.501 -1.857 -0.696 RESID 107 (C): -4.237 0.311 0.742 -0.495 -0.381 -0.143 RESID 108 (V): -2.687 0.016 2.142 -0.530 -0.111 -0.703 RESID 109 (R): -2.415 -0.403 1.332 1.328 -1.598 -0.242 RESID 110 (R): -1.679 -0.162 -0.098 -0.575 -0.862 -0.402 RESID 111 (D): -2.045 -0.330 0.689 -0.016 -0.961 -0.264 RESID 112 (L): -3.869 -0.246 0.971 0.866 -1.755 0.375 RESID 113 (S): 3.600 -0.185 -1.539 0.665 0.784 0.006 RESID 114 (E): -1.000 0.913 1.861 -1.313 2.478 0.599 RESID 115 (V): -0.328 0.145 0.139 0.210 -0.478 0.064 RESID 116 (T): 0.235 0.428 0.560 -0.235 0.960 0.353 RESID 117 (F): -0.746 -0.120 -0.286 -0.737 -1.218 -0.096 RESID 118 (S): -1.215 -0.024 0.185 -1.111 -0.438 0.172 RESID 119 (L): -0.552 -0.122 -0.617 -0.232 0.703 -0.288 RESID 120 (Q): 1.567 -0.211 0.506 -0.150 -0.193 -0.018 RESID 121 (V): 2.543 0.200 -0.246 -1.156 -0.034 0.067 RESID 122 (D): 0.634 -0.317 -0.674 -0.781 -1.002 -2.002 RESID 123 (A): 1.191 -0.306 -0.701 -0.180 -0.264 -0.250 RESID 124 (D): -3.229 -0.119 1.825 1.088 -0.713 0.117 RESID 125 (F): 0.071 0.138 1.376 -2.311 -1.724 0.398 RESID 126 (E): -5.260 -0.007 1.631 -0.868 0.737 0.104 RESID 127 (L): -1.626 -0.096 1.285 0.249 0.915 -0.288 RESID 128 (H): -2.595 -0.138 0.119 -0.595 0.479 1.137 RESID 129 (N): 1.553 -0.240 -0.021 -0.705 0.609 -1.637 RESID 130 (F): -2.047 -0.187 0.366 -0.262 0.596 -0.867 RESID 131 (R): 0.194 -0.434 -0.081 0.734 0.168 0.433 RESID 132 (A): -2.572 -0.036 1.350 -0.097 -0.859 -0.303 RESID 133 (L): 0.916 0.055 1.083 -0.418 0.208 -0.868 RESID 134 (C): -1.233 -0.372 1.293 2.700 0.574 -0.398 RESID 135 (E): 1.220 -0.091 0.085 -0.404 -0.377 -0.123 RESID 136 (L): 0.223 -0.122 0.493 -0.276 -0.593 -0.399 RESID 137 (E): -2.697 -0.082 -0.022 -1.226 -0.166 -0.668 RESID 138 (S): -2.060 -0.192 0.652 0.686 2.213 0.094 RESID 139 (G): 2.996 ----- 0.149 -0.005 ----- 0.246 RESID 140 (I): 8.221 -0.514 ----- 0.672 -0.839 0.744 RESID 141 (P): ----- -0.551 1.208 0.407 -0.156 ----- RESID 142 (A): 0.221 0.077 1.008 -0.820 0.323 -0.010 RESID 143 (A): -2.084 -0.009 0.283 -0.090 0.090 -0.044 RESID 144 (E): -2.678 -0.105 0.696 -0.686 0.463 -0.184 RESID 145 (S): -1.587 -0.528 0.979 -0.000 -1.290 -0.360 RESID 146 (Q): 0.536 -0.294 0.890 0.192 -2.415 -0.156 RESID 147 (I): 1.297 -0.048 1.235 0.055 -2.224 0.133 RESID 148 (V): 0.134 -0.371 1.007 0.005 -0.998 0.419 RESID 149 (Y): -0.085 -0.035 0.247 -1.153 -0.721 -0.629 RESID 150 (A): 2.665 -0.129 0.531 -0.093 -1.645 -0.292 RESID 151 (E): -6.341 -0.415 -0.168 -0.182 -0.905 -0.401 RESID 152 (R): 3.734 0.005 ----- -0.473 -0.140 0.229 RESID 153 (P): ----- 0.133 0.667 -1.208 -0.945 ----- RESID 154 (L): 1.307 -0.066 0.624 -1.256 -1.890 0.470 RESID 155 (T): -2.403 -0.216 -0.342 0.131 -0.638 -0.255 RESID 156 (D): -2.833 0.006 ----- -0.331 -0.708 -0.391 RESID 157 (N): ----- 0.123 -0.110 -0.647 0.572 ----- RESID 158 (H): -1.597 0.292 -1.200 -2.151 -1.156 0.588 RESID 159 (R): -0.105 -0.079 0.123 -1.492 0.131 -0.640 RESID 160 (S): 1.287 0.016 0.639 -1.074 -0.035 0.218 RESID 161 (L): -1.368 -0.132 1.349 0.058 -1.684 -0.283 RESID 162 (A): -0.972 0.038 3.243 -0.112 -0.340 0.822 RESID 163 (S): 3.065 -0.135 1.716 -0.631 -0.955 0.441 RESID 164 (Y): 1.551 -0.068 0.083 1.529 -0.319 -0.185 RESID 165 (G): -0.550 ----- -0.785 -0.406 ----- 0.168 RESID 166 (L): -1.515 -0.117 -1.250 1.436 3.103 -1.265 RESID 167 (K): -3.343 0.137 -1.348 -1.724 1.918 0.635 RESID 168 (D): -3.840 -0.239 -0.092 0.974 1.944 -0.275 RESID 169 (G): 1.939 ----- 0.599 0.054 ----- 0.296 RESID 170 (D): -0.475 -0.084 -0.647 0.053 -0.283 -0.077 RESID 171 (V): -3.086 0.158 0.950 -1.369 -0.036 -0.292 RESID 172 (V): -4.032 0.118 -1.285 -1.659 0.305 -0.193 RESID 173 (I): -1.475 0.221 0.223 -1.050 0.197 -0.538 RESID 174 (L): 1.342 -0.024 0.429 0.142 -0.470 -0.359 RESID 175 (R): -0.325 -0.158 0.032 -0.752 -0.277 -0.304 DATA CS_STAT_INFO N RMS: 2.360 ppm Count: 77 Average Difference: 0.450 +/- 2.332 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 84 Average Difference: 0.069 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 1.030 ppm Count: 78 Average Difference: -0.448 +/- 0.933 ppm DATA CS_STAT_INFO CA RMS: 0.875 ppm Count: 81 Average Difference: 0.276 +/- 0.835 ppm DATA CS_STAT_INFO CB RMS: 1.109 ppm Count: 77 Average Difference: 0.313 +/- 1.071 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 77 Average Difference: 0.133 +/- 0.510 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 174.620 0.858 RESID 95 (H): CA 56.175 56.175 55.735 0.440 RESID 95 (H): CB 30.684 30.684 27.542 3.142 RESID 96 (I): N 123.708 123.708 120.581 3.127 RESID 96 (I): HA 3.996 3.996 4.675 -0.679 RESID 96 (I): C 176.138 176.138 175.177 0.961 RESID 96 (I): CA 60.581 60.581 60.295 0.286 RESID 96 (I): CB 38.432 38.432 41.709 -3.277 RESID 96 (I): H 8.059 8.059 7.809 0.250 RESID 97 (E): N 125.458 125.458 121.360 4.098 RESID 97 (E): HA 4.513 4.513 4.833 -0.321 RESID 97 (E): C 177.116 177.116 174.772 2.344 RESID 97 (E): CA 56.439 56.439 55.489 0.950 RESID 97 (E): CB 30.017 30.017 32.969 -2.952 RESID 97 (E): H 8.444 8.444 9.106 -0.662 RESID 98 (G): N 110.618 110.618 109.322 1.296 RESID 98 (G): C 174.104 174.104 173.829 0.275 RESID 98 (G): CA 45.110 45.110 45.112 -0.002 RESID 98 (G): H 8.382 8.382 8.502 -0.120 RESID 99 (R): N 120.507 120.507 120.037 0.470 RESID 99 (R): HA 4.202 4.202 4.555 -0.353 RESID 99 (R): C 175.895 175.895 174.843 1.052 RESID 99 (R): CA 55.354 55.354 55.564 -0.210 RESID 99 (R): CB 30.396 30.396 31.294 -0.898 RESID 99 (R): H 8.133 8.133 8.404 -0.271 RESID 100 (H): N 119.799 119.799 114.601 5.198 RESID 100 (H): HA 4.867 4.867 5.161 -0.294 RESID 100 (H): C 174.942 174.942 174.164 0.778 RESID 100 (H): CA 55.327 55.327 53.884 1.443 RESID 100 (H): CB 31.634 31.634 32.169 -0.535 RESID 100 (H): H 7.957 7.957 7.246 0.711 RESID 101 (M): N 119.170 119.170 115.886 3.284 RESID 101 (M): HA 4.538 4.538 4.773 -0.235 RESID 101 (M): C 172.869 172.869 174.054 -1.185 RESID 101 (M): CA 54.364 54.364 54.138 0.226 RESID 101 (M): CB 35.740 35.740 36.640 -0.900 RESID 101 (M): H 8.809 8.809 9.077 -0.268 RESID 102 (L): N 125.664 125.664 122.928 2.736 RESID 102 (L): HA 4.917 4.917 5.370 -0.453 RESID 102 (L): C 176.723 176.723 174.499 2.224 RESID 102 (L): CA 53.679 53.679 53.841 -0.162 RESID 102 (L): CB 42.939 42.939 44.010 -1.071 RESID 102 (L): H 9.121 9.121 8.536 0.585 RESID 103 (L): N 125.678 125.678 127.915 -2.237 RESID 103 (L): HA 4.978 4.978 4.867 0.111 RESID 103 (L): C 176.426 176.426 176.048 0.378 RESID 103 (L): CA 52.540 52.540 53.366 -0.826 RESID 103 (L): CB 44.909 44.909 45.696 -0.787 RESID 103 (L): H 8.747 8.747 9.293 -0.546 RESID 104 (T): N 119.440 119.440 119.491 -0.051 RESID 104 (T): HA 4.417 4.417 4.770 -0.353 RESID 104 (T): C 171.950 171.950 173.783 -1.833 RESID 104 (T): CA 62.365 62.365 62.293 0.072 RESID 104 (T): CB 69.608 69.608 69.540 0.068 RESID 104 (T): H 8.416 8.416 9.056 -0.640 RESID 105 (V): N 127.426 127.426 125.285 2.141 RESID 105 (V): HA 4.559 4.559 4.758 -0.199 RESID 105 (V): C 174.685 174.685 173.553 1.132 RESID 105 (V): CA 60.031 60.031 61.267 -1.236 RESID 105 (V): CB 31.897 31.897 34.263 -2.366 RESID 105 (V): H 8.956 8.956 8.908 0.048 RESID 106 (Y): N 127.513 127.513 128.825 -1.312 RESID 106 (Y): HA 4.801 4.801 5.189 -0.388 RESID 106 (Y): C 174.460 174.460 173.930 0.530 RESID 106 (Y): CA 55.620 55.620 55.048 0.572 RESID 106 (Y): CB 38.878 38.878 40.397 -1.519 RESID 106 (Y): H 8.693 8.693 9.372 -0.679 RESID 107 (C): N 124.214 124.214 127.554 -3.340 RESID 107 (C): HA 5.482 5.482 5.011 0.471 RESID 107 (C): C 174.009 174.009 173.552 0.457 RESID 107 (C): CA 56.129 56.129 56.906 -0.777 RESID 107 (C): CB 28.919 28.919 29.053 -0.134 RESID 107 (C): H 8.931 8.931 9.218 -0.287 RESID 108 (V): N 127.025 127.025 124.456 2.569 RESID 108 (V): HA 4.487 4.487 4.282 0.205 RESID 108 (V): C 176.608 176.608 174.223 2.385 RESID 108 (V): CA 61.041 61.041 60.496 0.545 RESID 108 (V): CB 33.145 33.145 34.407 -1.262 RESID 108 (V): H 8.619 8.619 8.987 -0.368 RESID 109 (R): N 124.574 124.574 124.259 0.315 RESID 109 (R): HA 4.353 4.353 5.340 -0.987 RESID 109 (R): C 178.919 178.919 177.296 1.623 RESID 109 (R): CA 56.248 56.248 54.297 1.951 RESID 109 (R): CB 31.000 31.000 33.298 -2.298 RESID 109 (R): H 8.626 8.626 8.661 -0.035 RESID 110 (R): N 121.981 121.981 123.567 -1.586 RESID 110 (R): HA 3.975 3.975 4.125 -0.150 RESID 110 (R): C 176.883 176.883 176.909 -0.026 RESID 110 (R): CA 58.415 58.415 58.405 0.010 RESID 110 (R): CB 29.350 29.350 30.076 -0.726 RESID 110 (R): H 8.600 8.600 8.924 -0.324 RESID 111 (D): N 115.829 115.829 117.838 -2.009 RESID 111 (D): HA 4.328 4.328 4.638 -0.310 RESID 111 (D): C 176.670 176.670 175.927 0.743 RESID 111 (D): CA 53.132 53.132 54.064 -0.932 RESID 111 (D): CB 39.193 39.193 39.957 -0.764 RESID 111 (D): H 7.618 7.618 8.373 -0.755 RESID 112 (L): N 113.260 113.260 116.334 -3.074 RESID 112 (L): HA 3.784 3.784 3.936 -0.152 RESID 112 (L): C 177.162 177.162 176.541 0.621 RESID 112 (L): CA 56.737 56.737 55.477 1.260 RESID 112 (L): CB 38.223 38.223 40.016 -1.793 RESID 112 (L): H 8.031 8.031 7.520 0.511 RESID 113 (S): N 116.989 116.989 112.862 4.127 RESID 113 (S): HA 4.267 4.267 4.408 -0.141 RESID 113 (S): C 173.074 173.074 174.702 -1.628 RESID 113 (S): CA 58.927 58.927 58.406 0.521 RESID 113 (S): CB 63.590 63.590 62.084 1.506 RESID 113 (S): H 8.226 8.226 8.185 0.041 RESID 114 (E): N 118.423 118.423 120.045 -1.622 RESID 114 (E): HA 5.445 5.445 4.562 0.883 RESID 114 (E): C 176.914 176.914 174.901 2.013 RESID 114 (E): CA 54.456 54.456 55.734 -1.278 RESID 114 (E): CB 33.419 33.419 30.996 2.423 RESID 114 (E): H 8.278 8.278 7.667 0.611 RESID 115 (V): N 120.536 120.536 121.416 -0.880 RESID 115 (V): HA 4.476 4.476 4.597 -0.121 RESID 115 (V): C 173.316 173.316 173.817 -0.501 RESID 115 (V): CA 60.669 60.669 60.610 0.059 RESID 115 (V): CB 35.186 35.186 35.941 -0.755 RESID 115 (V): H 8.591 8.591 8.916 -0.325 RESID 116 (T): N 120.039 120.039 121.034 -0.995 RESID 116 (T): HA 5.472 5.472 5.581 -0.109 RESID 116 (T): C 173.805 173.805 173.600 0.205 RESID 116 (T): CA 59.714 59.714 60.505 -0.791 RESID 116 (T): CB 70.772 70.772 70.030 0.742 RESID 116 (T): H 8.286 8.286 8.216 0.070 RESID 117 (F): N 121.867 121.867 123.287 -1.420 RESID 117 (F): HA 4.894 4.894 4.981 -0.087 RESID 117 (F): C 172.895 172.895 172.892 0.003 RESID 117 (F): CA 55.477 55.477 56.285 -0.808 RESID 117 (F): CB 40.117 40.117 41.007 -0.889 RESID 117 (F): H 8.370 8.370 8.952 -0.582 RESID 118 (S): N 114.737 114.737 115.372 -0.635 RESID 118 (S): HA 5.466 5.466 5.414 0.052 RESID 118 (S): C 173.624 173.624 173.348 0.276 RESID 118 (S): CA 56.619 56.619 57.608 -0.989 RESID 118 (S): CB 65.014 65.014 66.345 -1.331 RESID 118 (S): H 8.637 8.637 8.460 0.177 RESID 119 (L): N 123.080 123.080 123.149 -0.069 RESID 119 (L): HA 4.697 4.697 4.794 -0.097 RESID 119 (L): C 174.640 174.640 175.169 -0.529 RESID 119 (L): CA 53.535 53.535 54.181 -0.646 RESID 119 (L): CB 46.771 46.771 45.913 0.857 RESID 119 (L): H 9.007 9.007 9.320 -0.313 RESID 120 (Q): N 123.739 123.739 122.369 1.370 RESID 120 (Q): HA 5.006 5.006 5.420 -0.414 RESID 120 (Q): C 175.709 175.709 174.965 0.744 RESID 120 (Q): CA 54.483 54.483 55.020 -0.537 RESID 120 (Q): CB 29.297 29.297 30.185 -0.888 RESID 120 (Q): H 8.479 8.479 8.525 -0.046 RESID 121 (V): N 118.873 118.873 118.882 -0.009 RESID 121 (V): HA 4.382 4.382 4.379 0.003 RESID 121 (V): C 173.572 173.572 173.883 -0.311 RESID 121 (V): CA 58.134 58.134 59.204 -1.070 RESID 121 (V): CB 35.283 35.283 35.550 -0.267 RESID 121 (V): H 8.846 8.846 8.941 -0.095 RESID 122 (D): N 121.269 121.269 120.345 0.924 RESID 122 (D): HA 4.466 4.466 4.767 -0.301 RESID 122 (D): C 176.911 176.911 177.746 -0.835 RESID 122 (D): CA 52.878 52.878 54.511 -1.633 RESID 122 (D): CB 41.943 41.943 42.987 -1.044 RESID 122 (D): H 6.289 6.289 8.370 -2.081 RESID 123 (A): N 126.066 126.066 125.883 0.183 RESID 123 (A): HA 3.777 3.777 4.091 -0.314 RESID 123 (A): C 177.018 177.018 177.937 -0.919 RESID 123 (A): CA 54.607 54.607 54.586 0.021 RESID 123 (A): CB 18.923 18.923 19.264 -0.341 RESID 123 (A): H 8.468 8.468 8.876 -0.408 RESID 124 (D): N 112.700 112.700 116.423 -3.723 RESID 124 (D): HA 4.662 4.662 4.677 -0.015 RESID 124 (D): C 177.275 177.275 175.959 1.316 RESID 124 (D): CA 53.813 53.813 53.207 0.606 RESID 124 (D): CB 40.198 40.198 41.067 -0.869 RESID 124 (D): H 8.342 8.342 8.377 -0.035 RESID 125 (F): N 121.605 121.605 121.364 0.241 RESID 125 (F): HA 4.511 4.511 4.406 0.105 RESID 125 (F): C 176.641 176.641 175.250 1.391 RESID 125 (F): CA 56.208 56.208 58.785 -2.577 RESID 125 (F): CB 38.709 38.709 40.282 -1.573 RESID 125 (F): H 7.806 7.806 7.435 0.371 RESID 126 (E): N 120.745 120.745 126.131 -5.386 RESID 126 (E): HA 4.217 4.217 4.394 -0.177 RESID 126 (E): C 179.341 179.341 177.727 1.614 RESID 126 (E): CA 55.994 55.994 56.934 -0.941 RESID 126 (E): CB 30.893 30.893 30.580 0.313 RESID 126 (E): H 8.452 8.452 8.186 0.266 RESID 127 (L): N 123.653 123.653 124.189 -0.536 RESID 127 (L): HA 4.004 4.004 4.262 -0.258 RESID 127 (L): C 179.438 179.438 178.664 0.774 RESID 127 (L): CA 58.474 58.474 57.564 0.910 RESID 127 (L): CB 43.065 43.065 40.970 2.095 RESID 127 (L): H 8.395 8.395 8.886 -0.491 RESID 128 (H): N 116.073 116.073 119.652 -3.579 RESID 128 (H): HA 4.001 4.001 4.198 -0.197 RESID 128 (H): C 177.697 177.697 177.722 -0.025 RESID 128 (H): CA 59.863 59.863 60.441 -0.578 RESID 128 (H): CB 29.995 29.995 29.771 0.224 RESID 128 (H): H 8.911 8.911 8.330 0.581 RESID 129 (N): N 118.835 118.835 117.716 1.119 RESID 129 (N): HA 4.298 4.298 4.533 -0.235 RESID 129 (N): C 177.857 177.857 177.689 0.168 RESID 129 (N): CA 55.210 55.210 55.051 0.159 RESID 129 (N): CB 38.223 38.223 37.846 0.377 RESID 129 (N): H 6.621 6.621 8.108 -1.487 RESID 130 (F): N 121.265 121.265 122.040 -0.775 RESID 130 (F): HA 4.265 4.265 4.491 -0.226 RESID 130 (F): C 177.165 177.165 177.305 -0.140 RESID 130 (F): CA 61.025 61.025 61.754 -0.729 RESID 130 (F): CB 39.731 39.731 39.400 0.331 RESID 130 (F): H 7.787 7.787 8.841 -1.054 RESID 131 (R): N 119.461 119.461 118.544 0.917 RESID 131 (R): HA 3.468 3.468 3.845 -0.377 RESID 131 (R): C 178.925 178.925 178.007 0.918 RESID 131 (R): CA 59.998 59.998 59.032 0.966 RESID 131 (R): CB 30.125 30.125 29.470 0.655 RESID 131 (R): H 8.896 8.896 8.733 0.163 RESID 132 (A): N 121.581 121.581 123.108 -1.527 RESID 132 (A): HA 4.075 4.075 4.107 -0.032 RESID 132 (A): C 180.711 180.711 179.434 1.277 RESID 132 (A): CA 54.921 54.921 54.569 0.352 RESID 132 (A): CB 17.632 17.632 18.509 -0.877 RESID 132 (A): H 7.396 7.396 7.428 -0.032 RESID 133 (L): N 119.857 119.857 119.414 0.443 RESID 133 (L): HA 4.048 4.048 4.054 -0.006 RESID 133 (L): C 179.789 179.789 178.610 1.179 RESID 133 (L): CA 57.419 57.419 58.221 -0.802 RESID 133 (L): CB 42.038 42.038 41.530 0.508 RESID 133 (L): H 7.583 7.583 8.114 -0.531 RESID 134 (C): N 115.570 115.570 117.684 -2.114 RESID 134 (C): HA 3.823 3.823 4.060 -0.237 RESID 134 (C): C 178.409 178.409 176.712 1.697 RESID 134 (C): CA 64.044 64.044 64.050 -0.006 RESID 134 (C): CB 26.908 26.908 26.687 0.221 RESID 134 (C): H 7.861 7.861 8.200 -0.339 RESID 135 (E): N 124.038 124.038 121.667 2.371 RESID 135 (E): HA 3.934 3.934 3.977 -0.043 RESID 135 (E): C 178.661 178.661 178.669 -0.008 RESID 135 (E): CA 58.914 58.914 59.428 -0.514 RESID 135 (E): CB 29.255 29.255 29.376 -0.121 RESID 135 (E): H 7.791 7.791 7.942 -0.151 RESID 136 (L): N 120.552 120.552 119.773 0.779 RESID 136 (L): HA 3.857 3.857 3.962 -0.105 RESID 136 (L): C 179.347 179.347 178.462 0.885 RESID 136 (L): CA 57.596 57.596 57.481 0.115 RESID 136 (L): CB 41.456 41.456 42.110 -0.654 RESID 136 (L): H 7.440 7.440 7.869 -0.429 RESID 137 (E): N 114.580 114.580 116.561 -1.981 RESID 137 (E): HA 3.811 3.811 3.968 -0.157 RESID 137 (E): C 177.943 177.943 178.185 -0.242 RESID 137 (E): CA 56.935 56.935 57.991 -1.056 RESID 137 (E): CB 29.097 29.097 29.490 -0.393 RESID 137 (E): H 7.363 7.363 7.726 -0.363 RESID 138 (S): N 110.577 110.577 113.232 -2.655 RESID 138 (S): HA 4.103 4.103 4.364 -0.261 RESID 138 (S): C 175.808 175.808 175.493 0.315 RESID 138 (S): CA 59.314 59.314 58.814 0.500 RESID 138 (S): CB 66.341 66.341 64.094 2.247 RESID 138 (S): H 7.731 7.731 8.038 -0.307 RESID 139 (G): N 112.370 112.370 110.097 2.273 RESID 139 (G): C 174.111 174.111 173.977 0.134 RESID 139 (G): CA 45.527 45.527 45.775 -0.248 RESID 139 (G): H 7.997 7.997 8.122 -0.125 RESID 140 (I): N 123.665 123.665 116.507 7.158 RESID 140 (I): HA 4.147 4.147 4.628 -0.481 RESID 140 (I): CA 58.157 58.157 57.304 0.853 RESID 140 (I): CB 38.769 38.769 39.233 -0.464 RESID 140 (I): H 8.039 8.039 7.450 0.589 RESID 141 (P): HA 4.039 4.039 4.445 -0.406 RESID 141 (P): C 178.482 178.482 176.645 1.837 RESID 141 (P): CA 62.804 62.804 62.601 0.203 RESID 141 (P): CB 31.975 31.975 31.681 0.294 RESID 142 (A): N 128.827 128.827 130.386 -1.559 RESID 142 (A): HA 4.058 4.058 3.976 0.082 RESID 142 (A): C 180.067 180.067 179.497 0.570 RESID 142 (A): CA 53.983 53.983 54.721 -0.738 RESID 142 (A): CB 18.781 18.781 18.692 0.090 RESID 142 (A): H 9.166 9.166 8.782 0.384 RESID 143 (A): N 118.038 118.038 120.676 -2.638 RESID 143 (A): HA 4.079 4.079 4.121 -0.042 RESID 143 (A): C 178.775 178.775 178.341 0.434 RESID 143 (A): CA 54.036 54.036 53.839 0.197 RESID 143 (A): CB 18.655 18.655 18.471 0.184 RESID 143 (A): H 8.494 8.494 8.580 -0.086 RESID 144 (E): N 114.118 114.118 116.923 -2.805 RESID 144 (E): HA 4.397 4.397 4.553 -0.156 RESID 144 (E): C 176.061 176.061 175.285 0.776 RESID 144 (E): CA 54.972 54.972 55.533 -0.561 RESID 144 (E): CB 30.716 30.716 30.145 0.571 RESID 144 (E): H 7.722 7.722 7.893 -0.171 RESID 145 (S): N 113.079 113.079 114.172 -1.093 RESID 145 (S): HA 4.591 4.591 5.287 -0.696 RESID 145 (S): C 173.880 173.880 173.244 0.636 RESID 145 (S): CA 57.641 57.641 56.367 1.274 RESID 145 (S): CB 64.948 64.948 66.443 -1.495 RESID 145 (S): H 7.335 7.335 7.619 -0.284 RESID 146 (Q): N 121.084 121.084 118.194 2.890 RESID 146 (Q): HA 4.507 4.507 4.725 -0.218 RESID 146 (Q): C 174.580 174.580 173.625 0.955 RESID 146 (Q): CA 54.282 54.282 54.155 0.127 RESID 146 (Q): CB 31.119 31.119 32.152 -1.033 RESID 146 (Q): H 8.729 8.729 8.885 -0.156 RESID 147 (I): N 125.168 125.168 123.207 1.961 RESID 147 (I): HA 4.896 4.896 4.906 -0.010 RESID 147 (I): C 175.032 175.032 173.595 1.437 RESID 147 (I): CA 59.471 59.471 59.374 0.097 RESID 147 (I): CB 38.420 38.420 40.616 -2.196 RESID 147 (I): H 8.883 8.883 8.610 0.273 RESID 148 (V): N 128.681 128.681 128.499 0.182 RESID 148 (V): HA 4.450 4.450 4.908 -0.458 RESID 148 (V): C 174.563 174.563 173.706 0.857 RESID 148 (V): CA 60.788 60.788 60.320 0.468 RESID 148 (V): CB 34.290 34.290 35.067 -0.777 RESID 148 (V): H 9.540 9.540 9.078 0.462 RESID 149 (Y): N 126.782 126.782 126.414 0.368 RESID 149 (Y): HA 4.954 4.954 4.960 -0.006 RESID 149 (Y): C 174.821 174.821 174.494 0.327 RESID 149 (Y): CA 55.326 55.326 56.512 -1.186 RESID 149 (Y): CB 41.734 41.734 42.329 -0.595 RESID 149 (Y): H 8.531 8.531 9.006 -0.475 RESID 150 (A): N 133.938 133.938 130.691 3.247 RESID 150 (A): HA 3.566 3.566 3.650 -0.084 RESID 150 (A): C 176.721 176.721 175.890 0.831 RESID 150 (A): CA 52.615 52.615 52.663 -0.048 RESID 150 (A): CB 15.629 15.629 17.142 -1.513 RESID 150 (A): H 8.859 8.859 9.110 -0.251 RESID 151 (E): N 106.551 106.551 112.371 -5.820 RESID 151 (E): HA 3.427 3.427 3.813 -0.386 RESID 151 (E): C 175.774 175.774 175.906 -0.132 RESID 151 (E): CA 57.574 57.574 57.645 -0.071 RESID 151 (E): CB 27.549 27.549 28.235 -0.686 RESID 151 (E): H 8.234 8.234 8.567 -0.333 RESID 152 (R): N 122.088 122.088 118.162 3.926 RESID 152 (R): HA 4.861 4.861 4.866 -0.005 RESID 152 (R): CA 52.541 52.541 52.997 -0.456 RESID 152 (R): CB 31.736 31.736 32.394 -0.658 RESID 152 (R): H 7.940 7.940 7.828 0.112 RESID 153 (P): HA 4.828 4.828 4.787 0.041 RESID 153 (P): C 177.060 177.060 176.703 0.357 RESID 153 (P): CA 61.661 61.661 62.494 -0.833 RESID 153 (P): CB 31.416 31.416 32.498 -1.081 RESID 154 (L): N 125.156 125.156 124.480 0.676 RESID 154 (L): HA 4.281 4.281 4.402 -0.121 RESID 154 (L): C 177.761 177.761 177.221 0.540 RESID 154 (L): CA 53.544 53.544 54.425 -0.881 RESID 154 (L): CB 39.677 39.677 39.463 0.214 RESID 154 (L): H 8.886 8.886 8.230 0.656 RESID 155 (T): N 111.734 111.734 113.178 -1.444 RESID 155 (T): HA 4.334 4.334 4.226 0.108 RESID 155 (T): C 174.355 174.355 175.286 -0.931 RESID 155 (T): CA 61.826 61.826 63.517 -1.691 RESID 155 (T): CB 69.814 69.814 69.357 0.457 RESID 155 (T): H 8.000 8.000 7.927 0.073 RESID 156 (D): N 121.645 121.645 122.747 -1.102 RESID 156 (D): HA 4.881 4.881 4.903 -0.022 RESID 156 (D): CA 52.666 52.666 52.819 -0.153 RESID 156 (D): CB 40.535 40.535 41.229 -0.694 RESID 156 (D): H 7.662 7.662 7.895 -0.233 RESID 157 (N): HA 4.585 4.585 4.704 -0.119 RESID 157 (N): C 176.048 176.048 176.081 -0.033 RESID 157 (N): CA 54.889 54.889 54.213 0.676 RESID 157 (N): CB 38.879 38.879 39.160 -0.281 RESID 158 (H): N 116.116 116.116 117.611 -1.495 RESID 158 (H): HA 4.910 4.910 4.566 0.344 RESID 158 (H): C 174.432 174.432 175.679 -1.247 RESID 158 (H): CA 55.464 55.464 57.344 -1.880 RESID 158 (H): CB 28.919 28.919 29.907 -0.987 RESID 158 (H): H 8.422 8.422 7.782 0.640 RESID 159 (R): N 120.591 120.591 121.211 -0.620 RESID 159 (R): HA 4.292 4.292 4.414 -0.122 RESID 159 (R): C 176.068 176.068 175.985 0.083 RESID 159 (R): CA 54.829 54.829 56.150 -1.321 RESID 159 (R): CB 31.660 31.660 31.342 0.318 RESID 159 (R): H 7.092 7.092 7.606 -0.514 RESID 160 (S): N 118.074 118.074 116.401 1.673 RESID 160 (S): HA 4.947 4.947 4.967 -0.020 RESID 160 (S): C 176.459 176.459 176.477 -0.018 RESID 160 (S): CA 56.232 56.232 57.656 -1.424 RESID 160 (S): CB 65.085 65.085 64.779 0.306 RESID 160 (S): H 8.658 8.658 8.384 0.274 RESID 161 (L): N 119.816 119.816 122.187 -2.371 RESID 161 (L): HA 3.948 3.948 4.020 -0.072 RESID 161 (L): C 180.140 180.140 178.706 1.434 RESID 161 (L): CA 58.003 58.003 58.308 -0.305 RESID 161 (L): CB 39.545 39.545 41.139 -1.594 RESID 161 (L): H 8.404 8.404 8.638 -0.234 RESID 162 (A): N 119.775 119.775 119.870 -0.095 RESID 162 (A): HA 4.034 4.034 3.976 0.058 RESID 162 (A): C 182.331 182.331 179.958 2.373 RESID 162 (A): CA 54.506 54.506 54.842 -0.336 RESID 162 (A): CB 17.924 17.924 18.037 -0.113 RESID 162 (A): H 8.637 8.637 8.148 0.489 RESID 163 (S): N 116.587 116.587 114.523 2.064 RESID 163 (S): HA 4.076 4.076 4.251 -0.175 RESID 163 (S): C 177.404 177.404 175.542 1.862 RESID 163 (S): CA 60.665 60.665 60.086 0.579 RESID 163 (S): CB 62.215 62.215 63.179 -0.964 RESID 163 (S): H 8.140 8.140 7.717 0.423 RESID 164 (Y): N 120.891 120.891 118.958 1.933 RESID 164 (Y): HA 4.465 4.465 4.611 -0.146 RESID 164 (Y): C 175.911 175.911 175.859 0.052 RESID 164 (Y): CA 59.970 59.970 58.240 1.730 RESID 164 (Y): CB 39.150 39.150 39.606 -0.456 RESID 164 (Y): H 7.635 7.635 7.750 -0.115 RESID 165 (G): N 106.365 106.365 107.057 -0.692 RESID 165 (G): C 173.834 173.834 174.545 -0.711 RESID 165 (G): CA 44.773 44.773 45.352 -0.579 RESID 165 (G): H 7.868 7.868 7.641 0.227 RESID 166 (L): N 119.882 119.882 122.135 -2.253 RESID 166 (L): HA 3.905 3.905 4.033 -0.128 RESID 166 (L): C 175.688 175.688 175.981 -0.293 RESID 166 (L): CA 55.780 55.780 54.798 0.982 RESID 166 (L): CB 42.281 42.281 40.136 2.145 RESID 166 (L): H 6.595 6.595 7.747 -1.152 RESID 167 (K): N 119.566 119.566 122.112 -2.546 RESID 167 (K): HA 4.447 4.447 4.474 -0.027 RESID 167 (K): C 174.800 174.800 176.017 -1.217 RESID 167 (K): CA 53.843 53.843 54.703 -0.860 RESID 167 (K): CB 35.493 35.493 33.919 1.574 RESID 167 (K): H 8.570 8.570 8.003 0.567 RESID 168 (D): N 116.485 116.485 119.764 -3.279 RESID 168 (D): HA 4.140 4.140 4.396 -0.256 RESID 168 (D): C 177.544 177.544 177.632 -0.088 RESID 168 (D): CA 56.207 56.207 55.382 0.825 RESID 168 (D): CB 42.007 42.007 39.949 2.058 RESID 168 (D): H 8.054 8.054 8.378 -0.324 RESID 169 (G): N 114.942 114.942 114.692 0.250 RESID 169 (G): C 175.186 175.186 174.895 0.291 RESID 169 (G): CA 44.889 44.889 44.825 0.064 RESID 169 (G): H 9.146 9.146 8.908 0.238 RESID 170 (D): N 122.110 122.110 122.743 -0.633 RESID 170 (D): HA 4.731 4.731 4.830 -0.099 RESID 170 (D): C 174.550 174.550 175.139 -0.589 RESID 170 (D): CA 54.913 54.913 55.382 -0.469 RESID 170 (D): CB 42.308 42.308 42.487 -0.179 RESID 170 (D): H 8.001 8.001 8.082 -0.081 RESID 171 (V): N 117.379 117.379 121.268 -3.889 RESID 171 (V): HA 5.072 5.072 4.664 0.408 RESID 171 (V): C 176.316 176.316 175.477 0.839 RESID 171 (V): CA 59.735 59.735 61.511 -1.776 RESID 171 (V): CB 34.001 34.001 33.723 0.278 RESID 171 (V): H 7.962 7.962 8.407 -0.445 RESID 172 (V): N 122.434 122.434 126.653 -4.219 RESID 172 (V): HA 4.660 4.660 4.519 0.141 RESID 172 (V): C 173.454 173.454 174.780 -1.326 RESID 172 (V): CA 59.462 59.462 60.660 -1.198 RESID 172 (V): CB 34.809 34.809 33.664 1.145 RESID 172 (V): H 8.931 8.931 9.101 -0.170 RESID 173 (I): N 124.245 124.245 127.026 -2.781 RESID 173 (I): HA 5.041 5.041 4.881 0.160 RESID 173 (I): C 174.643 174.643 174.441 0.202 RESID 173 (I): CA 59.098 59.098 60.061 -0.963 RESID 173 (I): CB 39.799 39.799 39.650 0.149 RESID 173 (I): H 8.647 8.647 9.222 -0.575 RESID 174 (L): N 129.949 129.949 128.746 1.203 RESID 174 (L): HA 5.218 5.218 5.250 -0.032 RESID 174 (L): C 175.100 175.100 174.617 0.483 RESID 174 (L): CA 53.187 53.187 52.998 0.189 RESID 174 (L): CB 45.157 45.157 45.826 -0.669 RESID 174 (L): H 8.906 8.906 9.069 -0.163 RESID 175 (R): N 124.110 124.110 124.174 -0.064 RESID 175 (R): HA 5.037 5.037 5.193 -0.156 RESID 175 (R): C 174.849 174.849 174.689 0.160 RESID 175 (R): CA 54.087 54.087 54.675 -0.588 RESID 175 (R): CB 32.882 32.882 32.984 -0.103 RESID 175 (R): H 8.995 8.995 9.084 -0.089 N HA C CA CB H RESID 96 (I): 3.127 -0.679 0.961 0.286 -3.277 0.250 RESID 97 (E): 4.098 -0.321 2.344 0.950 -2.952 -0.662 RESID 98 (G): 1.296 ----- 0.275 -0.002 ----- -0.120 RESID 99 (R): 0.470 -0.353 1.052 -0.210 -0.898 -0.271 RESID 100 (H): 5.198 -0.294 0.778 1.443 -0.535 0.711 RESID 101 (M): 3.284 -0.235 -1.185 0.226 -0.900 -0.268 RESID 102 (L): 2.736 -0.453 2.224 -0.162 -1.071 0.585 RESID 103 (L): -2.237 0.111 0.378 -0.826 -0.787 -0.546 RESID 104 (T): -0.051 -0.353 -1.833 0.072 0.068 -0.640 RESID 105 (V): 2.141 -0.199 1.132 -1.236 -2.366 0.048 RESID 106 (Y): -1.312 -0.388 0.530 0.572 -1.519 -0.679 RESID 107 (C): -3.340 0.471 0.457 -0.777 -0.134 -0.287 RESID 108 (V): 2.569 0.205 2.385 0.545 -1.262 -0.368 RESID 109 (R): 0.315 -0.987 1.623 1.951 -2.298 -0.035 RESID 110 (R): -1.586 -0.150 -0.026 0.010 -0.726 -0.324 RESID 111 (D): -2.009 -0.310 0.743 -0.932 -0.764 -0.755 RESID 112 (L): -3.074 -0.152 0.621 1.260 -1.793 0.511 RESID 113 (S): 4.127 -0.141 -1.628 0.521 1.506 0.041 RESID 114 (E): -1.622 0.883 2.013 -1.278 2.423 0.611 RESID 115 (V): -0.880 -0.121 -0.501 0.059 -0.755 -0.325 RESID 116 (T): -0.995 -0.109 0.205 -0.791 0.742 0.070 RESID 117 (F): -1.420 -0.087 0.003 -0.808 -0.889 -0.582 RESID 118 (S): -0.635 0.052 0.276 -0.989 -1.331 0.177 RESID 119 (L): -0.069 -0.097 -0.529 -0.646 0.857 -0.313 RESID 120 (Q): 1.370 -0.414 0.744 -0.537 -0.888 -0.046 RESID 121 (V): -0.009 0.003 -0.311 -1.070 -0.267 -0.095 RESID 122 (D): 0.924 -0.301 -0.835 -1.633 -1.044 -2.081 RESID 123 (A): 0.183 -0.314 -0.919 0.021 -0.341 -0.408 RESID 124 (D): -3.723 -0.015 1.316 0.606 -0.869 -0.035 RESID 125 (F): 0.241 0.105 1.391 -2.577 -1.573 0.371 RESID 126 (E): -5.386 -0.177 1.614 -0.941 0.313 0.266 RESID 127 (L): -0.536 -0.258 0.774 0.910 2.095 -0.491 RESID 128 (H): -3.579 -0.197 -0.025 -0.578 0.224 0.581 RESID 129 (N): 1.119 -0.235 0.168 0.159 0.377 -1.487 RESID 130 (F): -0.775 -0.226 -0.140 -0.729 0.331 -1.054 RESID 131 (R): 0.917 -0.377 0.918 0.966 0.655 0.163 RESID 132 (A): -1.527 -0.032 1.277 0.352 -0.877 -0.032 RESID 133 (L): 0.443 -0.006 1.179 -0.802 0.508 -0.531 RESID 134 (C): -2.114 -0.237 1.697 -0.006 0.221 -0.339 RESID 135 (E): 2.371 -0.043 -0.008 -0.514 -0.121 -0.151 RESID 136 (L): 0.779 -0.105 0.885 0.115 -0.654 -0.429 RESID 137 (E): -1.981 -0.157 -0.242 -1.056 -0.393 -0.363 RESID 138 (S): -2.655 -0.261 0.315 0.500 2.247 -0.307 RESID 139 (G): 2.273 ----- 0.134 -0.248 ----- -0.125 RESID 140 (I): 7.158 -0.481 ----- 0.853 -0.464 0.589 RESID 141 (P): ----- -0.406 1.837 0.203 0.294 ----- RESID 142 (A): -1.559 0.082 0.570 -0.738 0.090 0.384 RESID 143 (A): -2.638 -0.042 0.434 0.197 0.184 -0.086 RESID 144 (E): -2.805 -0.156 0.776 -0.561 0.571 -0.171 RESID 145 (S): -1.093 -0.696 0.636 1.274 -1.495 -0.284 RESID 146 (Q): 2.890 -0.218 0.955 0.127 -1.033 -0.156 RESID 147 (I): 1.961 -0.010 1.437 0.097 -2.196 0.273 RESID 148 (V): 0.182 -0.458 0.857 0.468 -0.777 0.462 RESID 149 (Y): 0.368 -0.006 0.327 -1.186 -0.595 -0.475 RESID 150 (A): 3.247 -0.084 0.831 -0.048 -1.513 -0.251 RESID 151 (E): -5.820 -0.386 -0.132 -0.071 -0.686 -0.333 RESID 152 (R): 3.926 -0.005 ----- -0.456 -0.658 0.112 RESID 153 (P): ----- 0.041 0.357 -0.833 -1.081 ----- RESID 154 (L): 0.676 -0.121 0.540 -0.881 0.214 0.656 RESID 155 (T): -1.444 0.108 -0.931 -1.691 0.457 0.073 RESID 156 (D): -1.102 -0.022 ----- -0.153 -0.694 -0.233 RESID 157 (N): ----- -0.119 -0.033 0.676 -0.281 ----- RESID 158 (H): -1.495 0.344 -1.247 -1.880 -0.987 0.640 RESID 159 (R): -0.620 -0.122 0.083 -1.321 0.318 -0.514 RESID 160 (S): 1.673 -0.020 -0.018 -1.424 0.306 0.274 RESID 161 (L): -2.371 -0.072 1.434 -0.305 -1.594 -0.234 RESID 162 (A): -0.095 0.058 2.373 -0.336 -0.113 0.489 RESID 163 (S): 2.064 -0.175 1.862 0.579 -0.964 0.423 RESID 164 (Y): 1.933 -0.146 0.052 1.730 -0.456 -0.115 RESID 165 (G): -0.692 ----- -0.711 -0.579 ----- 0.227 RESID 166 (L): -2.253 -0.128 -0.293 0.982 2.145 -1.152 RESID 167 (K): -2.546 -0.027 -1.217 -0.860 1.574 0.567 RESID 168 (D): -3.279 -0.256 -0.088 0.825 2.058 -0.324 RESID 169 (G): 0.250 ----- 0.291 0.064 ----- 0.238 RESID 170 (D): -0.633 -0.099 -0.589 -0.469 -0.179 -0.081 RESID 171 (V): -3.889 0.408 0.839 -1.776 0.278 -0.445 RESID 172 (V): -4.219 0.141 -1.326 -1.198 1.145 -0.170 RESID 173 (I): -2.781 0.160 0.202 -0.963 0.149 -0.575 RESID 174 (L): 1.203 -0.032 0.483 0.189 -0.669 -0.163 RESID 175 (R): -0.064 -0.156 0.160 -0.588 -0.103 -0.089 DATA CS_STAT_INFO N RMS: 2.454 ppm Count: 77 Average Difference: 0.200 +/- 2.462 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 84 Average Difference: 0.097 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 1.030 ppm Count: 78 Average Difference: -0.434 +/- 0.940 ppm DATA CS_STAT_INFO CA RMS: 0.892 ppm Count: 81 Average Difference: 0.215 +/- 0.871 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 77 Average Difference: 0.290 +/- 1.195 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 77 Average Difference: 0.133 +/- 0.493 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 174.416 1.062 RESID 95 (H): CA 56.175 56.175 56.639 -0.464 RESID 95 (H): CB 30.684 30.684 28.230 2.454 RESID 96 (I): N 123.708 123.708 116.990 6.718 RESID 96 (I): HA 3.996 3.996 4.862 -0.866 RESID 96 (I): C 176.138 176.138 175.742 0.396 RESID 96 (I): CA 60.581 60.581 59.910 0.671 RESID 96 (I): CB 38.432 38.432 41.271 -2.839 RESID 96 (I): H 8.059 8.059 7.908 0.151 RESID 97 (E): N 125.458 125.458 121.747 3.711 RESID 97 (E): HA 4.513 4.513 5.227 -0.714 RESID 97 (E): C 177.116 177.116 175.779 1.337 RESID 97 (E): CA 56.439 56.439 55.742 0.697 RESID 97 (E): CB 30.017 30.017 31.865 -1.848 RESID 97 (E): H 8.444 8.444 9.280 -0.836 RESID 98 (G): N 110.618 110.618 108.416 2.202 RESID 98 (G): C 174.104 174.104 173.332 0.772 RESID 98 (G): CA 45.110 45.110 45.415 -0.305 RESID 98 (G): H 8.382 8.382 8.381 0.001 RESID 99 (R): N 120.507 120.507 121.389 -0.882 RESID 99 (R): HA 4.202 4.202 4.759 -0.557 RESID 99 (R): C 175.895 175.895 175.324 0.571 RESID 99 (R): CA 55.354 55.354 55.986 -0.631 RESID 99 (R): CB 30.396 30.396 31.710 -1.314 RESID 99 (R): H 8.133 8.133 8.632 -0.499 RESID 100 (H): N 119.799 119.799 118.825 0.974 RESID 100 (H): HA 4.867 4.867 4.843 0.024 RESID 100 (H): C 174.942 174.942 173.497 1.445 RESID 100 (H): CA 55.327 55.327 55.179 0.148 RESID 100 (H): CB 31.634 31.634 31.759 -0.125 RESID 100 (H): H 7.957 7.957 8.053 -0.096 RESID 101 (M): N 119.170 119.170 116.276 2.894 RESID 101 (M): HA 4.538 4.538 4.814 -0.276 RESID 101 (M): C 172.869 172.869 173.889 -1.020 RESID 101 (M): CA 54.364 54.364 54.350 0.014 RESID 101 (M): CB 35.740 35.740 36.719 -0.979 RESID 101 (M): H 8.809 8.809 9.042 -0.233 RESID 102 (L): N 125.664 125.664 121.476 4.188 RESID 102 (L): HA 4.917 4.917 5.430 -0.513 RESID 102 (L): C 176.723 176.723 174.423 2.300 RESID 102 (L): CA 53.679 53.679 54.030 -0.351 RESID 102 (L): CB 42.939 42.939 45.287 -2.348 RESID 102 (L): H 9.121 9.121 8.439 0.682 RESID 103 (L): N 125.678 125.678 125.999 -0.321 RESID 103 (L): HA 4.978 4.978 5.048 -0.070 RESID 103 (L): C 176.426 176.426 175.918 0.508 RESID 103 (L): CA 52.540 52.540 53.339 -0.798 RESID 103 (L): CB 44.909 44.909 46.242 -1.333 RESID 103 (L): H 8.747 8.747 9.318 -0.571 RESID 104 (T): N 119.440 119.440 117.034 2.406 RESID 104 (T): HA 4.417 4.417 4.907 -0.490 RESID 104 (T): C 171.950 171.950 173.433 -1.483 RESID 104 (T): CA 62.365 62.365 61.962 0.403 RESID 104 (T): CB 69.608 69.608 70.378 -0.770 RESID 104 (T): H 8.416 8.416 8.907 -0.491 RESID 105 (V): N 127.426 127.426 123.903 3.523 RESID 105 (V): HA 4.559 4.559 4.530 0.029 RESID 105 (V): C 174.685 174.685 174.040 0.645 RESID 105 (V): CA 60.031 60.031 60.842 -0.811 RESID 105 (V): CB 31.897 31.897 34.265 -2.368 RESID 105 (V): H 8.956 8.956 8.948 0.008 RESID 106 (Y): N 127.513 127.513 129.358 -1.845 RESID 106 (Y): HA 4.801 4.801 4.958 -0.157 RESID 106 (Y): C 174.460 174.460 173.772 0.688 RESID 106 (Y): CA 55.620 55.620 56.430 -0.810 RESID 106 (Y): CB 38.878 38.878 40.898 -2.021 RESID 106 (Y): H 8.693 8.693 9.253 -0.560 RESID 107 (C): N 124.214 124.214 128.112 -3.898 RESID 107 (C): HA 5.482 5.482 5.203 0.279 RESID 107 (C): C 174.009 174.009 173.255 0.754 RESID 107 (C): CA 56.129 56.129 56.636 -0.507 RESID 107 (C): CB 28.919 28.919 29.468 -0.549 RESID 107 (C): H 8.931 8.931 9.091 -0.160 RESID 108 (V): N 127.025 127.025 129.381 -2.356 RESID 108 (V): HA 4.487 4.487 4.488 -0.001 RESID 108 (V): C 176.608 176.608 174.701 1.907 RESID 108 (V): CA 61.041 61.041 61.561 -0.520 RESID 108 (V): CB 33.145 33.145 33.342 -0.197 RESID 108 (V): H 8.619 8.619 9.317 -0.698 RESID 109 (R): N 124.574 124.574 126.971 -2.397 RESID 109 (R): HA 4.353 4.353 4.789 -0.436 RESID 109 (R): C 178.919 178.919 177.166 1.753 RESID 109 (R): CA 56.248 56.248 54.506 1.742 RESID 109 (R): CB 31.000 31.000 32.625 -1.625 RESID 109 (R): H 8.626 8.626 8.599 0.027 RESID 110 (R): N 121.981 121.981 123.028 -1.047 RESID 110 (R): HA 3.975 3.975 4.181 -0.206 RESID 110 (R): C 176.883 176.883 176.618 0.265 RESID 110 (R): CA 58.415 58.415 58.492 -0.077 RESID 110 (R): CB 29.350 29.350 30.178 -0.828 RESID 110 (R): H 8.600 8.600 8.684 -0.084 RESID 111 (D): N 115.829 115.829 118.402 -2.573 RESID 111 (D): HA 4.328 4.328 4.677 -0.349 RESID 111 (D): C 176.670 176.670 175.739 0.931 RESID 111 (D): CA 53.132 53.132 53.057 0.075 RESID 111 (D): CB 39.193 39.193 40.142 -0.949 RESID 111 (D): H 7.618 7.618 8.214 -0.596 RESID 112 (L): N 113.260 113.260 117.973 -4.713 RESID 112 (L): HA 3.784 3.784 4.246 -0.462 RESID 112 (L): C 177.162 177.162 176.182 0.980 RESID 112 (L): CA 56.737 56.737 55.755 0.982 RESID 112 (L): CB 38.223 38.223 39.697 -1.474 RESID 112 (L): H 8.031 8.031 7.651 0.380 RESID 113 (S): N 116.989 116.989 113.105 3.884 RESID 113 (S): HA 4.267 4.267 4.521 -0.254 RESID 113 (S): C 173.074 173.074 174.712 -1.638 RESID 113 (S): CA 58.927 58.927 57.897 1.030 RESID 113 (S): CB 63.590 63.590 63.132 0.458 RESID 113 (S): H 8.226 8.226 8.196 0.030 RESID 114 (E): N 118.423 118.423 120.313 -1.890 RESID 114 (E): HA 5.445 5.445 4.522 0.923 RESID 114 (E): C 176.914 176.914 174.900 2.014 RESID 114 (E): CA 54.456 54.456 55.600 -1.144 RESID 114 (E): CB 33.419 33.419 30.808 2.611 RESID 114 (E): H 8.278 8.278 7.711 0.567 RESID 115 (V): N 120.536 120.536 121.045 -0.509 RESID 115 (V): HA 4.476 4.476 4.337 0.139 RESID 115 (V): C 173.316 173.316 173.533 -0.217 RESID 115 (V): CA 60.669 60.669 60.226 0.443 RESID 115 (V): CB 35.186 35.186 35.394 -0.208 RESID 115 (V): H 8.591 8.591 8.543 0.048 RESID 116 (T): N 120.039 120.039 120.861 -0.822 RESID 116 (T): HA 5.472 5.472 5.131 0.341 RESID 116 (T): C 173.805 173.805 173.311 0.494 RESID 116 (T): CA 59.714 59.714 60.175 -0.461 RESID 116 (T): CB 70.772 70.772 69.532 1.240 RESID 116 (T): H 8.286 8.286 7.946 0.340 RESID 117 (F): N 121.867 121.867 122.220 -0.353 RESID 117 (F): HA 4.894 4.894 4.879 0.015 RESID 117 (F): C 172.895 172.895 172.780 0.115 RESID 117 (F): CA 55.477 55.477 56.312 -0.834 RESID 117 (F): CB 40.117 40.117 40.709 -0.591 RESID 117 (F): H 8.370 8.370 8.614 -0.244 RESID 118 (S): N 114.737 114.737 115.736 -0.999 RESID 118 (S): HA 5.466 5.466 5.368 0.098 RESID 118 (S): C 173.624 173.624 173.406 0.218 RESID 118 (S): CA 56.619 56.619 57.714 -1.095 RESID 118 (S): CB 65.014 65.014 65.904 -0.890 RESID 118 (S): H 8.637 8.637 8.447 0.191 RESID 119 (L): N 123.080 123.080 123.348 -0.268 RESID 119 (L): HA 4.697 4.697 4.823 -0.126 RESID 119 (L): C 174.640 174.640 174.887 -0.247 RESID 119 (L): CA 53.535 53.535 53.997 -0.462 RESID 119 (L): CB 46.771 46.771 46.187 0.584 RESID 119 (L): H 9.007 9.007 9.326 -0.319 RESID 120 (Q): N 123.739 123.739 122.804 0.935 RESID 120 (Q): HA 5.006 5.006 5.327 -0.321 RESID 120 (Q): C 175.709 175.709 174.651 1.058 RESID 120 (Q): CA 54.483 54.483 54.548 -0.065 RESID 120 (Q): CB 29.297 29.297 29.908 -0.611 RESID 120 (Q): H 8.479 8.479 8.460 0.019 RESID 121 (V): N 118.873 118.873 117.692 1.181 RESID 121 (V): HA 4.382 4.382 4.156 0.226 RESID 121 (V): C 173.572 173.572 174.102 -0.530 RESID 121 (V): CA 58.134 58.134 59.442 -1.308 RESID 121 (V): CB 35.283 35.283 35.475 -0.192 RESID 121 (V): H 8.846 8.846 8.932 -0.086 RESID 122 (D): N 121.269 121.269 121.019 0.250 RESID 122 (D): HA 4.466 4.466 4.717 -0.251 RESID 122 (D): C 176.911 176.911 177.843 -0.932 RESID 122 (D): CA 52.878 52.878 54.592 -1.714 RESID 122 (D): CB 41.943 41.943 41.922 0.021 RESID 122 (D): H 6.289 6.289 8.305 -2.016 RESID 123 (A): N 126.066 126.066 122.962 3.104 RESID 123 (A): HA 3.777 3.777 4.062 -0.285 RESID 123 (A): C 177.018 177.018 177.544 -0.526 RESID 123 (A): CA 54.607 54.607 54.792 -0.185 RESID 123 (A): CB 18.923 18.923 19.339 -0.416 RESID 123 (A): H 8.468 8.468 8.710 -0.242 RESID 124 (D): N 112.700 112.700 114.963 -2.263 RESID 124 (D): HA 4.662 4.662 4.662 -0.000 RESID 124 (D): C 177.275 177.275 175.319 1.956 RESID 124 (D): CA 53.813 53.813 53.074 0.739 RESID 124 (D): CB 40.198 40.198 40.321 -0.123 RESID 124 (D): H 8.342 8.342 8.347 -0.005 RESID 125 (F): N 121.605 121.605 121.587 0.018 RESID 125 (F): HA 4.511 4.511 4.471 0.040 RESID 125 (F): C 176.641 176.641 175.274 1.367 RESID 125 (F): CA 56.208 56.208 58.317 -2.109 RESID 125 (F): CB 38.709 38.709 40.507 -1.798 RESID 125 (F): H 7.806 7.806 7.402 0.404 RESID 126 (E): N 120.745 120.745 126.304 -5.559 RESID 126 (E): HA 4.217 4.217 4.394 -0.177 RESID 126 (E): C 179.341 179.341 177.602 1.739 RESID 126 (E): CA 55.994 55.994 56.957 -0.963 RESID 126 (E): CB 30.893 30.893 30.337 0.556 RESID 126 (E): H 8.452 8.452 8.279 0.173 RESID 127 (L): N 123.653 123.653 123.893 -0.240 RESID 127 (L): HA 4.004 4.004 4.262 -0.258 RESID 127 (L): C 179.438 179.438 178.765 0.673 RESID 127 (L): CA 58.474 58.474 57.356 1.117 RESID 127 (L): CB 43.065 43.065 41.105 1.960 RESID 127 (L): H 8.395 8.395 8.846 -0.451 RESID 128 (H): N 116.073 116.073 119.566 -3.493 RESID 128 (H): HA 4.001 4.001 4.035 -0.034 RESID 128 (H): C 177.697 177.697 177.431 0.266 RESID 128 (H): CA 59.863 59.863 60.411 -0.548 RESID 128 (H): CB 29.995 29.995 30.184 -0.189 RESID 128 (H): H 8.911 8.911 8.249 0.662 RESID 129 (N): N 118.835 118.835 117.106 1.729 RESID 129 (N): HA 4.298 4.298 4.500 -0.202 RESID 129 (N): C 177.857 177.857 177.568 0.289 RESID 129 (N): CA 55.210 55.210 55.931 -0.721 RESID 129 (N): CB 38.223 38.223 37.841 0.382 RESID 129 (N): H 6.621 6.621 8.087 -1.466 RESID 130 (F): N 121.265 121.265 122.529 -1.264 RESID 130 (F): HA 4.265 4.265 4.513 -0.248 RESID 130 (F): C 177.165 177.165 176.760 0.405 RESID 130 (F): CA 61.025 61.025 61.589 -0.564 RESID 130 (F): CB 39.731 39.731 39.330 0.401 RESID 130 (F): H 7.787 7.787 8.866 -1.079 RESID 131 (R): N 119.461 119.461 119.046 0.415 RESID 131 (R): HA 3.468 3.468 3.800 -0.332 RESID 131 (R): C 178.925 178.925 178.269 0.656 RESID 131 (R): CA 59.998 59.998 59.037 0.961 RESID 131 (R): CB 30.125 30.125 29.369 0.756 RESID 131 (R): H 8.896 8.896 8.826 0.070 RESID 132 (A): N 121.581 121.581 123.403 -1.822 RESID 132 (A): HA 4.075 4.075 4.206 -0.131 RESID 132 (A): C 180.711 180.711 179.469 1.242 RESID 132 (A): CA 54.921 54.921 54.543 0.378 RESID 132 (A): CB 17.632 17.632 18.607 -0.975 RESID 132 (A): H 7.396 7.396 7.508 -0.112 RESID 133 (L): N 119.857 119.857 119.361 0.496 RESID 133 (L): HA 4.048 4.048 4.087 -0.039 RESID 133 (L): C 179.789 179.789 178.392 1.397 RESID 133 (L): CA 57.419 57.419 58.441 -1.022 RESID 133 (L): CB 42.038 42.038 41.530 0.508 RESID 133 (L): H 7.583 7.583 8.306 -0.723 RESID 134 (C): N 115.570 115.570 118.243 -2.673 RESID 134 (C): HA 3.823 3.823 4.087 -0.264 RESID 134 (C): C 178.409 178.409 176.856 1.553 RESID 134 (C): CA 64.044 64.044 63.001 1.043 RESID 134 (C): CB 26.908 26.908 26.292 0.616 RESID 134 (C): H 7.861 7.861 8.233 -0.372 RESID 135 (E): N 124.038 124.038 121.501 2.537 RESID 135 (E): HA 3.934 3.934 4.027 -0.093 RESID 135 (E): C 178.661 178.661 178.844 -0.183 RESID 135 (E): CA 58.914 58.914 59.383 -0.469 RESID 135 (E): CB 29.255 29.255 29.461 -0.206 RESID 135 (E): H 7.791 7.791 7.913 -0.122 RESID 136 (L): N 120.552 120.552 120.335 0.217 RESID 136 (L): HA 3.857 3.857 3.979 -0.122 RESID 136 (L): C 179.347 179.347 178.732 0.615 RESID 136 (L): CA 57.596 57.596 57.902 -0.306 RESID 136 (L): CB 41.456 41.456 41.967 -0.511 RESID 136 (L): H 7.440 7.440 7.794 -0.354 RESID 137 (E): N 114.580 114.580 117.079 -2.499 RESID 137 (E): HA 3.811 3.811 3.911 -0.100 RESID 137 (E): C 177.943 177.943 178.136 -0.193 RESID 137 (E): CA 56.935 56.935 58.057 -1.122 RESID 137 (E): CB 29.097 29.097 29.127 -0.030 RESID 137 (E): H 7.363 7.363 7.754 -0.391 RESID 138 (S): N 110.577 110.577 112.974 -2.397 RESID 138 (S): HA 4.103 4.103 4.347 -0.244 RESID 138 (S): C 175.808 175.808 175.198 0.610 RESID 138 (S): CA 59.314 59.314 58.213 1.101 RESID 138 (S): CB 66.341 66.341 64.308 2.034 RESID 138 (S): H 7.731 7.731 8.153 -0.422 RESID 139 (G): N 112.370 112.370 109.912 2.458 RESID 139 (G): C 174.111 174.111 173.768 0.343 RESID 139 (G): CA 45.527 45.527 45.949 -0.422 RESID 139 (G): H 7.997 7.997 8.034 -0.037 RESID 140 (I): N 123.665 123.665 114.599 9.066 RESID 140 (I): HA 4.147 4.147 4.685 -0.538 RESID 140 (I): CA 58.157 58.157 57.367 0.790 RESID 140 (I): CB 38.769 38.769 39.805 -1.036 RESID 140 (I): H 8.039 8.039 7.251 0.788 RESID 141 (P): HA 4.039 4.039 4.602 -0.563 RESID 141 (P): C 178.482 178.482 177.369 1.113 RESID 141 (P): CA 62.804 62.804 62.636 0.168 RESID 141 (P): CB 31.975 31.975 31.597 0.378 RESID 142 (A): N 128.827 128.827 129.765 -0.938 RESID 142 (A): HA 4.058 4.058 4.129 -0.071 RESID 142 (A): C 180.067 180.067 179.051 1.016 RESID 142 (A): CA 53.983 53.983 54.646 -0.663 RESID 142 (A): CB 18.781 18.781 18.887 -0.106 RESID 142 (A): H 9.166 9.166 9.416 -0.250 RESID 143 (A): N 118.038 118.038 120.320 -2.282 RESID 143 (A): HA 4.079 4.079 4.082 -0.003 RESID 143 (A): C 178.775 178.775 178.538 0.237 RESID 143 (A): CA 54.036 54.036 54.110 -0.074 RESID 143 (A): CB 18.655 18.655 18.639 0.016 RESID 143 (A): H 8.494 8.494 8.547 -0.053 RESID 144 (E): N 114.118 114.118 117.128 -3.010 RESID 144 (E): HA 4.397 4.397 4.524 -0.127 RESID 144 (E): C 176.061 176.061 175.414 0.647 RESID 144 (E): CA 54.972 54.972 55.748 -0.776 RESID 144 (E): CB 30.716 30.716 30.076 0.640 RESID 144 (E): H 7.722 7.722 7.882 -0.160 RESID 145 (S): N 113.079 113.079 113.630 -0.551 RESID 145 (S): HA 4.591 4.591 5.114 -0.523 RESID 145 (S): C 173.880 173.880 173.305 0.575 RESID 145 (S): CA 57.641 57.641 56.432 1.209 RESID 145 (S): CB 64.948 64.948 66.294 -1.346 RESID 145 (S): H 7.335 7.335 7.655 -0.320 RESID 146 (Q): N 121.084 121.084 118.394 2.690 RESID 146 (Q): HA 4.507 4.507 4.842 -0.335 RESID 146 (Q): C 174.580 174.580 173.882 0.698 RESID 146 (Q): CA 54.282 54.282 54.588 -0.306 RESID 146 (Q): CB 31.119 31.119 33.255 -2.136 RESID 146 (Q): H 8.729 8.729 8.529 0.200 RESID 147 (I): N 125.168 125.168 123.110 2.058 RESID 147 (I): HA 4.896 4.896 5.144 -0.248 RESID 147 (I): C 175.032 175.032 173.505 1.527 RESID 147 (I): CA 59.471 59.471 59.245 0.226 RESID 147 (I): CB 38.420 38.420 41.294 -2.874 RESID 147 (I): H 8.883 8.883 8.475 0.408 RESID 148 (V): N 128.681 128.681 128.548 0.133 RESID 148 (V): HA 4.450 4.450 4.825 -0.375 RESID 148 (V): C 174.563 174.563 172.795 1.768 RESID 148 (V): CA 60.788 60.788 60.101 0.687 RESID 148 (V): CB 34.290 34.290 36.352 -2.062 RESID 148 (V): H 9.540 9.540 9.092 0.448 RESID 149 (Y): N 126.782 126.782 128.674 -1.892 RESID 149 (Y): HA 4.954 4.954 5.018 -0.064 RESID 149 (Y): C 174.821 174.821 174.604 0.217 RESID 149 (Y): CA 55.326 55.326 56.331 -1.006 RESID 149 (Y): CB 41.734 41.734 41.581 0.152 RESID 149 (Y): H 8.531 8.531 9.152 -0.621 RESID 150 (A): N 133.938 133.938 130.638 3.300 RESID 150 (A): HA 3.566 3.566 3.620 -0.054 RESID 150 (A): C 176.721 176.721 176.028 0.693 RESID 150 (A): CA 52.615 52.615 52.721 -0.105 RESID 150 (A): CB 15.629 15.629 16.640 -1.012 RESID 150 (A): H 8.859 8.859 9.197 -0.338 RESID 151 (E): N 106.551 106.551 112.034 -5.483 RESID 151 (E): HA 3.427 3.427 3.794 -0.367 RESID 151 (E): C 175.774 175.774 176.038 -0.264 RESID 151 (E): CA 57.574 57.574 57.789 -0.215 RESID 151 (E): CB 27.549 27.549 28.728 -1.179 RESID 151 (E): H 8.234 8.234 8.593 -0.359 RESID 152 (R): N 122.088 122.088 119.473 2.615 RESID 152 (R): HA 4.861 4.861 4.820 0.041 RESID 152 (R): CA 52.541 52.541 52.789 -0.248 RESID 152 (R): CB 31.736 31.736 31.486 0.249 RESID 152 (R): H 7.940 7.940 7.792 0.148 RESID 153 (P): HA 4.828 4.828 4.744 0.084 RESID 153 (P): C 177.060 177.060 176.148 0.912 RESID 153 (P): CA 61.661 61.661 62.685 -1.024 RESID 153 (P): CB 31.416 31.416 32.931 -1.515 RESID 154 (L): N 125.156 125.156 122.291 2.865 RESID 154 (L): HA 4.281 4.281 4.378 -0.097 RESID 154 (L): C 177.761 177.761 176.830 0.931 RESID 154 (L): CA 53.544 53.544 53.473 0.071 RESID 154 (L): CB 39.677 39.677 39.633 0.044 RESID 154 (L): H 8.886 8.886 8.182 0.704 RESID 155 (T): N 111.734 111.734 112.701 -0.967 RESID 155 (T): HA 4.334 4.334 4.224 0.110 RESID 155 (T): C 174.355 174.355 175.502 -1.147 RESID 155 (T): CA 61.826 61.826 63.668 -1.842 RESID 155 (T): CB 69.814 69.814 69.286 0.528 RESID 155 (T): H 8.000 8.000 7.638 0.362 RESID 156 (D): N 121.645 121.645 123.535 -1.890 RESID 156 (D): HA 4.881 4.881 4.811 0.070 RESID 156 (D): CA 52.666 52.666 52.990 -0.324 RESID 156 (D): CB 40.535 40.535 40.792 -0.257 RESID 156 (D): H 7.662 7.662 7.793 -0.131 RESID 157 (N): HA 4.585 4.585 4.508 0.077 RESID 157 (N): C 176.048 176.048 176.232 -0.184 RESID 157 (N): CA 54.889 54.889 54.556 0.333 RESID 157 (N): CB 38.879 38.879 38.155 0.724 RESID 158 (H): N 116.116 116.116 117.278 -1.162 RESID 158 (H): HA 4.910 4.910 4.607 0.303 RESID 158 (H): C 174.432 174.432 175.923 -1.491 RESID 158 (H): CA 55.464 55.464 57.698 -2.234 RESID 158 (H): CB 28.919 28.919 30.071 -1.152 RESID 158 (H): H 8.422 8.422 7.556 0.866 RESID 159 (R): N 120.591 120.591 120.138 0.453 RESID 159 (R): HA 4.292 4.292 4.340 -0.048 RESID 159 (R): C 176.068 176.068 175.870 0.198 RESID 159 (R): CA 54.829 54.829 56.607 -1.778 RESID 159 (R): CB 31.660 31.660 31.347 0.313 RESID 159 (R): H 7.092 7.092 7.592 -0.500 RESID 160 (S): N 118.074 118.074 116.023 2.051 RESID 160 (S): HA 4.947 4.947 4.841 0.106 RESID 160 (S): C 176.459 176.459 176.813 -0.354 RESID 160 (S): CA 56.232 56.232 58.112 -1.880 RESID 160 (S): CB 65.085 65.085 64.289 0.796 RESID 160 (S): H 8.658 8.658 8.174 0.484 RESID 161 (L): N 119.816 119.816 123.753 -3.937 RESID 161 (L): HA 3.948 3.948 4.045 -0.097 RESID 161 (L): C 180.140 180.140 178.480 1.660 RESID 161 (L): CA 58.003 58.003 58.413 -0.409 RESID 161 (L): CB 39.545 39.545 41.183 -1.638 RESID 161 (L): H 8.404 8.404 8.678 -0.274 RESID 162 (A): N 119.775 119.775 120.099 -0.324 RESID 162 (A): HA 4.034 4.034 4.000 0.034 RESID 162 (A): C 182.331 182.331 180.021 2.310 RESID 162 (A): CA 54.506 54.506 54.938 -0.432 RESID 162 (A): CB 17.924 17.924 18.115 -0.191 RESID 162 (A): H 8.637 8.637 8.275 0.362 RESID 163 (S): N 116.587 116.587 115.112 1.475 RESID 163 (S): HA 4.076 4.076 4.252 -0.176 RESID 163 (S): C 177.404 177.404 175.210 2.194 RESID 163 (S): CA 60.665 60.665 60.716 -0.051 RESID 163 (S): CB 62.215 62.215 63.245 -1.030 RESID 163 (S): H 8.140 8.140 7.787 0.353 RESID 164 (Y): N 120.891 120.891 118.253 2.638 RESID 164 (Y): HA 4.465 4.465 4.587 -0.122 RESID 164 (Y): C 175.911 175.911 175.832 0.079 RESID 164 (Y): CA 59.970 59.970 58.419 1.550 RESID 164 (Y): CB 39.150 39.150 39.612 -0.462 RESID 164 (Y): H 7.635 7.635 7.713 -0.078 RESID 165 (G): N 106.365 106.365 107.092 -0.727 RESID 165 (G): C 173.834 173.834 174.698 -0.864 RESID 165 (G): CA 44.773 44.773 45.444 -0.671 RESID 165 (G): H 7.868 7.868 7.724 0.144 RESID 166 (L): N 119.882 119.882 122.957 -3.075 RESID 166 (L): HA 3.905 3.905 4.141 -0.236 RESID 166 (L): C 175.688 175.688 176.109 -0.421 RESID 166 (L): CA 55.780 55.780 54.448 1.332 RESID 166 (L): CB 42.281 42.281 40.112 2.169 RESID 166 (L): H 6.595 6.595 7.797 -1.202 RESID 167 (K): N 119.566 119.566 121.522 -1.956 RESID 167 (K): HA 4.447 4.447 4.431 0.016 RESID 167 (K): C 174.800 174.800 176.119 -1.319 RESID 167 (K): CA 53.843 53.843 54.615 -0.772 RESID 167 (K): CB 35.493 35.493 33.540 1.953 RESID 167 (K): H 8.570 8.570 8.017 0.553 RESID 168 (D): N 116.485 116.485 120.707 -4.222 RESID 168 (D): HA 4.140 4.140 4.385 -0.245 RESID 168 (D): C 177.544 177.544 177.480 0.064 RESID 168 (D): CA 56.207 56.207 55.244 0.963 RESID 168 (D): CB 42.007 42.007 39.828 2.179 RESID 168 (D): H 8.054 8.054 8.241 -0.187 RESID 169 (G): N 114.942 114.942 113.438 1.504 RESID 169 (G): C 175.186 175.186 174.745 0.441 RESID 169 (G): CA 44.889 44.889 44.848 0.041 RESID 169 (G): H 9.146 9.146 8.772 0.374 RESID 170 (D): N 122.110 122.110 123.234 -1.124 RESID 170 (D): HA 4.731 4.731 4.754 -0.023 RESID 170 (D): C 174.550 174.550 175.103 -0.553 RESID 170 (D): CA 54.913 54.913 54.969 -0.056 RESID 170 (D): CB 42.308 42.308 41.939 0.369 RESID 170 (D): H 8.001 8.001 7.967 0.034 RESID 171 (V): N 117.379 117.379 121.401 -4.022 RESID 171 (V): HA 5.072 5.072 4.849 0.223 RESID 171 (V): C 176.316 176.316 175.506 0.810 RESID 171 (V): CA 59.735 59.735 61.190 -1.455 RESID 171 (V): CB 34.001 34.001 33.597 0.404 RESID 171 (V): H 7.962 7.962 8.363 -0.401 RESID 172 (V): N 122.434 122.434 121.963 0.471 RESID 172 (V): HA 4.660 4.660 4.780 -0.120 RESID 172 (V): C 173.454 173.454 174.283 -0.829 RESID 172 (V): CA 59.462 59.462 59.449 0.013 RESID 172 (V): CB 34.809 34.809 34.329 0.480 RESID 172 (V): H 8.931 8.931 8.953 -0.022 RESID 173 (I): N 124.245 124.245 122.365 1.880 RESID 173 (I): HA 5.041 5.041 5.021 0.020 RESID 173 (I): C 174.643 174.643 174.256 0.387 RESID 173 (I): CA 59.098 59.098 59.951 -0.853 RESID 173 (I): CB 39.799 39.799 40.733 -0.934 RESID 173 (I): H 8.647 8.647 9.106 -0.459 RESID 174 (L): N 129.949 129.949 128.569 1.380 RESID 174 (L): HA 5.218 5.218 5.314 -0.096 RESID 174 (L): C 175.100 175.100 174.541 0.559 RESID 174 (L): CA 53.187 53.187 53.142 0.045 RESID 174 (L): CB 45.157 45.157 46.071 -0.914 RESID 174 (L): H 8.906 8.906 9.199 -0.293 RESID 175 (R): N 124.110 124.110 124.507 -0.397 RESID 175 (R): HA 5.037 5.037 5.214 -0.177 RESID 175 (R): C 174.849 174.849 174.773 0.076 RESID 175 (R): CA 54.087 54.087 54.790 -0.703 RESID 175 (R): CB 32.882 32.882 32.531 0.351 RESID 175 (R): H 8.995 8.995 9.235 -0.240 N HA C CA CB H RESID 96 (I): 6.718 -0.866 0.396 0.671 -2.839 0.151 RESID 97 (E): 3.711 -0.714 1.337 0.697 -1.848 -0.836 RESID 98 (G): 2.202 ----- 0.772 -0.305 ----- 0.001 RESID 99 (R): -0.882 -0.557 0.571 -0.631 -1.314 -0.499 RESID 100 (H): 0.974 0.024 1.445 0.148 -0.125 -0.096 RESID 101 (M): 2.894 -0.276 -1.020 0.014 -0.979 -0.233 RESID 102 (L): 4.188 -0.513 2.300 -0.351 -2.348 0.682 RESID 103 (L): -0.321 -0.070 0.508 -0.798 -1.333 -0.571 RESID 104 (T): 2.406 -0.490 -1.483 0.403 -0.770 -0.491 RESID 105 (V): 3.523 0.029 0.645 -0.811 -2.368 0.008 RESID 106 (Y): -1.845 -0.157 0.688 -0.810 -2.021 -0.560 RESID 107 (C): -3.898 0.279 0.754 -0.507 -0.549 -0.160 RESID 108 (V): -2.356 -0.001 1.907 -0.520 -0.197 -0.698 RESID 109 (R): -2.397 -0.436 1.753 1.742 -1.625 0.027 RESID 110 (R): -1.047 -0.206 0.265 -0.077 -0.828 -0.084 RESID 111 (D): -2.573 -0.349 0.931 0.075 -0.949 -0.596 RESID 112 (L): -4.713 -0.462 0.980 0.982 -1.474 0.380 RESID 113 (S): 3.884 -0.254 -1.638 1.030 0.458 0.030 RESID 114 (E): -1.890 0.923 2.014 -1.144 2.611 0.567 RESID 115 (V): -0.509 0.139 -0.217 0.443 -0.208 0.048 RESID 116 (T): -0.822 0.341 0.494 -0.461 1.240 0.340 RESID 117 (F): -0.353 0.015 0.115 -0.834 -0.591 -0.244 RESID 118 (S): -0.999 0.098 0.218 -1.095 -0.890 0.191 RESID 119 (L): -0.268 -0.126 -0.247 -0.462 0.584 -0.319 RESID 120 (Q): 0.935 -0.321 1.058 -0.065 -0.611 0.019 RESID 121 (V): 1.181 0.226 -0.530 -1.308 -0.192 -0.086 RESID 122 (D): 0.250 -0.251 -0.932 -1.714 0.021 -2.016 RESID 123 (A): 3.104 -0.285 -0.526 -0.185 -0.416 -0.242 RESID 124 (D): -2.263 -0.000 1.956 0.739 -0.123 -0.005 RESID 125 (F): 0.018 0.040 1.367 -2.109 -1.798 0.404 RESID 126 (E): -5.559 -0.177 1.739 -0.963 0.556 0.173 RESID 127 (L): -0.240 -0.258 0.673 1.117 1.960 -0.451 RESID 128 (H): -3.493 -0.034 0.266 -0.548 -0.189 0.662 RESID 129 (N): 1.729 -0.202 0.289 -0.721 0.382 -1.466 RESID 130 (F): -1.264 -0.248 0.405 -0.564 0.401 -1.079 RESID 131 (R): 0.415 -0.332 0.656 0.961 0.756 0.070 RESID 132 (A): -1.822 -0.131 1.242 0.378 -0.975 -0.112 RESID 133 (L): 0.496 -0.039 1.397 -1.022 0.508 -0.723 RESID 134 (C): -2.673 -0.264 1.553 1.043 0.616 -0.372 RESID 135 (E): 2.537 -0.093 -0.183 -0.469 -0.206 -0.122 RESID 136 (L): 0.217 -0.122 0.615 -0.306 -0.511 -0.354 RESID 137 (E): -2.499 -0.100 -0.193 -1.122 -0.030 -0.391 RESID 138 (S): -2.397 -0.244 0.610 1.101 2.034 -0.422 RESID 139 (G): 2.458 ----- 0.343 -0.422 ----- -0.037 RESID 140 (I): 9.066 -0.538 ----- 0.790 -1.036 0.788 RESID 141 (P): ----- -0.563 1.113 0.168 0.378 ----- RESID 142 (A): -0.938 -0.071 1.016 -0.663 -0.106 -0.250 RESID 143 (A): -2.282 -0.003 0.237 -0.074 0.016 -0.053 RESID 144 (E): -3.010 -0.127 0.647 -0.776 0.640 -0.160 RESID 145 (S): -0.551 -0.523 0.575 1.209 -1.346 -0.320 RESID 146 (Q): 2.690 -0.335 0.698 -0.306 -2.136 0.200 RESID 147 (I): 2.058 -0.248 1.527 0.226 -2.874 0.408 RESID 148 (V): 0.133 -0.375 1.768 0.687 -2.062 0.448 RESID 149 (Y): -1.892 -0.064 0.217 -1.006 0.152 -0.621 RESID 150 (A): 3.300 -0.054 0.693 -0.105 -1.012 -0.338 RESID 151 (E): -5.483 -0.367 -0.264 -0.215 -1.179 -0.359 RESID 152 (R): 2.615 0.041 ----- -0.248 0.249 0.148 RESID 153 (P): ----- 0.084 0.912 -1.024 -1.515 ----- RESID 154 (L): 2.865 -0.097 0.931 0.071 0.044 0.704 RESID 155 (T): -0.967 0.110 -1.147 -1.842 0.528 0.362 RESID 156 (D): -1.890 0.070 ----- -0.324 -0.257 -0.131 RESID 157 (N): ----- 0.077 -0.184 0.333 0.724 ----- RESID 158 (H): -1.162 0.303 -1.491 -2.234 -1.152 0.866 RESID 159 (R): 0.453 -0.048 0.198 -1.778 0.313 -0.500 RESID 160 (S): 2.051 0.106 -0.354 -1.880 0.796 0.484 RESID 161 (L): -3.937 -0.097 1.660 -0.409 -1.638 -0.274 RESID 162 (A): -0.324 0.034 2.310 -0.432 -0.191 0.362 RESID 163 (S): 1.475 -0.176 2.194 -0.051 -1.030 0.353 RESID 164 (Y): 2.638 -0.122 0.079 1.550 -0.462 -0.078 RESID 165 (G): -0.727 ----- -0.864 -0.671 ----- 0.144 RESID 166 (L): -3.075 -0.236 -0.421 1.332 2.169 -1.202 RESID 167 (K): -1.956 0.016 -1.319 -0.772 1.953 0.553 RESID 168 (D): -4.222 -0.245 0.064 0.963 2.179 -0.187 RESID 169 (G): 1.504 ----- 0.441 0.041 ----- 0.374 RESID 170 (D): -1.124 -0.023 -0.553 -0.056 0.369 0.034 RESID 171 (V): -4.022 0.223 0.810 -1.455 0.404 -0.401 RESID 172 (V): 0.471 -0.120 -0.829 0.013 0.480 -0.022 RESID 173 (I): 1.880 0.020 0.387 -0.853 -0.934 -0.459 RESID 174 (L): 1.380 -0.096 0.559 0.045 -0.914 -0.293 RESID 175 (R): -0.397 -0.177 0.076 -0.703 0.351 -0.240 DATA CS_STAT_INFO N RMS: 2.676 ppm Count: 77 Average Difference: 0.086 +/- 2.692 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 84 Average Difference: 0.105 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 1.040 ppm Count: 78 Average Difference: -0.488 +/- 0.924 ppm DATA CS_STAT_INFO CA RMS: 0.886 ppm Count: 81 Average Difference: 0.243 +/- 0.857 ppm DATA CS_STAT_INFO CB RMS: 1.235 ppm Count: 77 Average Difference: 0.283 +/- 1.210 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 77 Average Difference: 0.119 +/- 0.499 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 174.783 0.695 RESID 95 (H): CA 56.175 56.175 55.654 0.521 RESID 95 (H): CB 30.684 30.684 30.054 0.630 RESID 96 (I): N 123.708 123.708 122.350 1.358 RESID 96 (I): HA 3.996 3.996 3.798 0.198 RESID 96 (I): C 176.138 176.138 175.341 0.797 RESID 96 (I): CA 60.581 60.581 61.798 -1.217 RESID 96 (I): CB 38.432 38.432 37.212 1.220 RESID 96 (I): H 8.059 8.059 8.692 -0.633 RESID 97 (E): N 125.458 125.458 120.268 5.190 RESID 97 (E): HA 4.513 4.513 4.940 -0.427 RESID 97 (E): C 177.116 177.116 176.315 0.801 RESID 97 (E): CA 56.439 56.439 56.005 0.434 RESID 97 (E): CB 30.017 30.017 32.548 -2.531 RESID 97 (E): H 8.444 8.444 8.083 0.361 RESID 98 (G): N 110.618 110.618 110.033 0.585 RESID 98 (G): C 174.104 174.104 172.478 1.626 RESID 98 (G): CA 45.110 45.110 45.449 -0.339 RESID 98 (G): H 8.382 8.382 8.369 0.013 RESID 99 (R): N 120.507 120.507 121.247 -0.740 RESID 99 (R): HA 4.202 4.202 4.457 -0.255 RESID 99 (R): C 175.895 175.895 175.002 0.893 RESID 99 (R): CA 55.354 55.354 55.104 0.250 RESID 99 (R): CB 30.396 30.396 30.135 0.261 RESID 99 (R): H 8.133 8.133 8.376 -0.243 RESID 100 (H): N 119.799 119.799 120.270 -0.471 RESID 100 (H): HA 4.867 4.867 5.569 -0.702 RESID 100 (H): C 174.942 174.942 174.202 0.740 RESID 100 (H): CA 55.327 55.327 54.370 0.957 RESID 100 (H): CB 31.634 31.634 32.621 -0.987 RESID 100 (H): H 7.957 7.957 7.940 0.017 RESID 101 (M): N 119.170 119.170 116.241 2.929 RESID 101 (M): HA 4.538 4.538 4.895 -0.357 RESID 101 (M): C 172.869 172.869 173.639 -0.770 RESID 101 (M): CA 54.364 54.364 54.350 0.014 RESID 101 (M): CB 35.740 35.740 36.758 -1.018 RESID 101 (M): H 8.809 8.809 9.194 -0.385 RESID 102 (L): N 125.664 125.664 123.401 2.263 RESID 102 (L): HA 4.917 4.917 5.255 -0.338 RESID 102 (L): C 176.723 176.723 174.512 2.211 RESID 102 (L): CA 53.679 53.679 53.892 -0.214 RESID 102 (L): CB 42.939 42.939 44.086 -1.147 RESID 102 (L): H 9.121 9.121 8.555 0.566 RESID 103 (L): N 125.678 125.678 126.687 -1.009 RESID 103 (L): HA 4.978 4.978 4.873 0.105 RESID 103 (L): C 176.426 176.426 176.088 0.338 RESID 103 (L): CA 52.540 52.540 53.337 -0.797 RESID 103 (L): CB 44.909 44.909 45.671 -0.762 RESID 103 (L): H 8.747 8.747 9.296 -0.549 RESID 104 (T): N 119.440 119.440 117.403 2.037 RESID 104 (T): HA 4.417 4.417 4.898 -0.481 RESID 104 (T): C 171.950 171.950 173.448 -1.498 RESID 104 (T): CA 62.365 62.365 62.081 0.284 RESID 104 (T): CB 69.608 69.608 70.173 -0.565 RESID 104 (T): H 8.416 8.416 8.801 -0.385 RESID 105 (V): N 127.426 127.426 125.826 1.600 RESID 105 (V): HA 4.559 4.559 4.844 -0.285 RESID 105 (V): C 174.685 174.685 173.841 0.844 RESID 105 (V): CA 60.031 60.031 61.224 -1.193 RESID 105 (V): CB 31.897 31.897 33.920 -2.023 RESID 105 (V): H 8.956 8.956 8.974 -0.018 RESID 106 (Y): N 127.513 127.513 129.349 -1.836 RESID 106 (Y): HA 4.801 4.801 4.861 -0.060 RESID 106 (Y): C 174.460 174.460 173.943 0.517 RESID 106 (Y): CA 55.620 55.620 55.739 -0.119 RESID 106 (Y): CB 38.878 38.878 40.615 -1.738 RESID 106 (Y): H 8.693 8.693 9.358 -0.665 RESID 107 (C): N 124.214 124.214 126.625 -2.411 RESID 107 (C): HA 5.482 5.482 5.063 0.419 RESID 107 (C): C 174.009 174.009 173.579 0.430 RESID 107 (C): CA 56.129 56.129 57.937 -1.808 RESID 107 (C): CB 28.919 28.919 29.314 -0.395 RESID 107 (C): H 8.931 8.931 9.320 -0.389 RESID 108 (V): N 127.025 127.025 125.219 1.806 RESID 108 (V): HA 4.487 4.487 4.556 -0.069 RESID 108 (V): C 176.608 176.608 174.500 2.108 RESID 108 (V): CA 61.041 61.041 60.946 0.095 RESID 108 (V): CB 33.145 33.145 34.463 -1.318 RESID 108 (V): H 8.619 8.619 9.246 -0.627 RESID 109 (R): N 124.574 124.574 124.027 0.547 RESID 109 (R): HA 4.353 4.353 4.897 -0.544 RESID 109 (R): C 178.919 178.919 177.312 1.607 RESID 109 (R): CA 56.248 56.248 54.342 1.906 RESID 109 (R): CB 31.000 31.000 33.664 -2.664 RESID 109 (R): H 8.626 8.626 8.757 -0.131 RESID 110 (R): N 121.981 121.981 123.248 -1.267 RESID 110 (R): HA 3.975 3.975 4.079 -0.103 RESID 110 (R): C 176.883 176.883 176.973 -0.090 RESID 110 (R): CA 58.415 58.415 58.881 -0.466 RESID 110 (R): CB 29.350 29.350 30.231 -0.881 RESID 110 (R): H 8.600 8.600 8.963 -0.363 RESID 111 (D): N 115.829 115.829 117.739 -1.910 RESID 111 (D): HA 4.328 4.328 4.654 -0.326 RESID 111 (D): C 176.670 176.670 175.980 0.690 RESID 111 (D): CA 53.132 53.132 53.252 -0.120 RESID 111 (D): CB 39.193 39.193 40.255 -1.062 RESID 111 (D): H 7.618 7.618 8.257 -0.639 RESID 112 (L): N 113.260 113.260 117.179 -3.919 RESID 112 (L): HA 3.784 3.784 4.038 -0.254 RESID 112 (L): C 177.162 177.162 176.280 0.882 RESID 112 (L): CA 56.737 56.737 55.536 1.201 RESID 112 (L): CB 38.223 38.223 39.924 -1.701 RESID 112 (L): H 8.031 8.031 7.661 0.370 RESID 113 (S): N 116.989 116.989 114.297 2.692 RESID 113 (S): HA 4.267 4.267 4.521 -0.254 RESID 113 (S): C 173.074 173.074 174.844 -1.770 RESID 113 (S): CA 58.927 58.927 58.927 0.000 RESID 113 (S): CB 63.590 63.590 62.565 1.025 RESID 113 (S): H 8.226 8.226 8.311 -0.085 RESID 114 (E): N 118.423 118.423 120.664 -2.241 RESID 114 (E): HA 5.445 5.445 4.610 0.835 RESID 114 (E): C 176.914 176.914 175.419 1.495 RESID 114 (E): CA 54.456 54.456 55.923 -1.467 RESID 114 (E): CB 33.419 33.419 31.025 2.394 RESID 114 (E): H 8.278 8.278 7.315 0.963 RESID 115 (V): N 120.536 120.536 121.108 -0.572 RESID 115 (V): HA 4.476 4.476 4.389 0.086 RESID 115 (V): C 173.316 173.316 173.512 -0.196 RESID 115 (V): CA 60.669 60.669 61.193 -0.524 RESID 115 (V): CB 35.186 35.186 35.654 -0.468 RESID 115 (V): H 8.591 8.591 8.763 -0.172 RESID 116 (T): N 120.039 120.039 122.426 -2.387 RESID 116 (T): HA 5.472 5.472 4.966 0.506 RESID 116 (T): C 173.805 173.805 173.135 0.670 RESID 116 (T): CA 59.714 59.714 59.544 0.170 RESID 116 (T): CB 70.772 70.772 69.570 1.202 RESID 116 (T): H 8.286 8.286 7.941 0.345 RESID 117 (F): N 121.867 121.867 122.986 -1.119 RESID 117 (F): HA 4.894 4.894 4.990 -0.096 RESID 117 (F): C 172.895 172.895 173.035 -0.140 RESID 117 (F): CA 55.477 55.477 56.133 -0.656 RESID 117 (F): CB 40.117 40.117 41.096 -0.979 RESID 117 (F): H 8.370 8.370 8.399 -0.029 RESID 118 (S): N 114.737 114.737 115.620 -0.883 RESID 118 (S): HA 5.466 5.466 5.460 0.006 RESID 118 (S): C 173.624 173.624 173.308 0.316 RESID 118 (S): CA 56.619 56.619 57.493 -0.874 RESID 118 (S): CB 65.014 65.014 65.457 -0.443 RESID 118 (S): H 8.637 8.637 8.422 0.215 RESID 119 (L): N 123.080 123.080 123.468 -0.388 RESID 119 (L): HA 4.697 4.697 4.792 -0.095 RESID 119 (L): C 174.640 174.640 175.468 -0.828 RESID 119 (L): CA 53.535 53.535 53.813 -0.278 RESID 119 (L): CB 46.771 46.771 45.929 0.841 RESID 119 (L): H 9.007 9.007 9.091 -0.084 RESID 120 (Q): N 123.739 123.739 121.511 2.228 RESID 120 (Q): HA 5.006 5.006 5.079 -0.073 RESID 120 (Q): C 175.709 175.709 175.187 0.522 RESID 120 (Q): CA 54.483 54.483 55.247 -0.764 RESID 120 (Q): CB 29.297 29.297 29.970 -0.673 RESID 120 (Q): H 8.479 8.479 8.508 -0.029 RESID 121 (V): N 118.873 118.873 117.909 0.964 RESID 121 (V): HA 4.382 4.382 4.298 0.084 RESID 121 (V): C 173.572 173.572 174.181 -0.609 RESID 121 (V): CA 58.134 58.134 59.046 -0.912 RESID 121 (V): CB 35.283 35.283 35.731 -0.448 RESID 121 (V): H 8.846 8.846 8.895 -0.049 RESID 122 (D): N 121.269 121.269 120.784 0.485 RESID 122 (D): HA 4.466 4.466 5.048 -0.582 RESID 122 (D): C 176.911 176.911 177.547 -0.636 RESID 122 (D): CA 52.878 52.878 54.137 -1.259 RESID 122 (D): CB 41.943 41.943 42.008 -0.065 RESID 122 (D): H 6.289 6.289 8.258 -1.969 RESID 123 (A): N 126.066 126.066 122.194 3.872 RESID 123 (A): HA 3.777 3.777 4.126 -0.349 RESID 123 (A): C 177.018 177.018 177.508 -0.490 RESID 123 (A): CA 54.607 54.607 54.859 -0.252 RESID 123 (A): CB 18.923 18.923 19.222 -0.299 RESID 123 (A): H 8.468 8.468 8.158 0.310 RESID 124 (D): N 112.700 112.700 115.699 -2.999 RESID 124 (D): HA 4.662 4.662 4.690 -0.028 RESID 124 (D): C 177.275 177.275 175.644 1.631 RESID 124 (D): CA 53.813 53.813 54.099 -0.286 RESID 124 (D): CB 40.198 40.198 40.451 -0.253 RESID 124 (D): H 8.342 8.342 8.468 -0.126 RESID 125 (F): N 121.605 121.605 122.191 -0.586 RESID 125 (F): HA 4.511 4.511 4.508 0.003 RESID 125 (F): C 176.641 176.641 174.937 1.704 RESID 125 (F): CA 56.208 56.208 58.443 -2.235 RESID 125 (F): CB 38.709 38.709 40.405 -1.696 RESID 125 (F): H 7.806 7.806 7.507 0.299 RESID 126 (E): N 120.745 120.745 125.049 -4.304 RESID 126 (E): HA 4.217 4.217 4.585 -0.368 RESID 126 (E): C 179.341 179.341 177.740 1.601 RESID 126 (E): CA 55.994 55.994 56.276 -0.282 RESID 126 (E): CB 30.893 30.893 30.883 0.010 RESID 126 (E): H 8.452 8.452 8.356 0.096 RESID 127 (L): N 123.653 123.653 122.887 0.766 RESID 127 (L): HA 4.004 4.004 4.237 -0.233 RESID 127 (L): C 179.438 179.438 178.607 0.831 RESID 127 (L): CA 58.474 58.474 57.991 0.483 RESID 127 (L): CB 43.065 43.065 42.071 0.994 RESID 127 (L): H 8.395 8.395 8.312 0.083 RESID 128 (H): N 116.073 116.073 119.495 -3.422 RESID 128 (H): HA 4.001 4.001 4.178 -0.177 RESID 128 (H): C 177.697 177.697 177.410 0.287 RESID 128 (H): CA 59.863 59.863 60.462 -0.599 RESID 128 (H): CB 29.995 29.995 29.577 0.418 RESID 128 (H): H 8.911 8.911 8.120 0.791 RESID 129 (N): N 118.835 118.835 117.163 1.672 RESID 129 (N): HA 4.298 4.298 4.338 -0.040 RESID 129 (N): C 177.857 177.857 177.548 0.309 RESID 129 (N): CA 55.210 55.210 55.172 0.038 RESID 129 (N): CB 38.223 38.223 37.712 0.511 RESID 129 (N): H 6.621 6.621 8.116 -1.495 RESID 130 (F): N 121.265 121.265 121.741 -0.476 RESID 130 (F): HA 4.265 4.265 4.520 -0.255 RESID 130 (F): C 177.165 177.165 176.880 0.285 RESID 130 (F): CA 61.025 61.025 61.711 -0.686 RESID 130 (F): CB 39.731 39.731 39.363 0.368 RESID 130 (F): H 7.787 7.787 8.552 -0.765 RESID 131 (R): N 119.461 119.461 118.707 0.754 RESID 131 (R): HA 3.468 3.468 3.894 -0.426 RESID 131 (R): C 178.925 178.925 178.410 0.515 RESID 131 (R): CA 59.998 59.998 58.750 1.248 RESID 131 (R): CB 30.125 30.125 29.402 0.723 RESID 131 (R): H 8.896 8.896 8.583 0.313 RESID 132 (A): N 121.581 121.581 123.112 -1.531 RESID 132 (A): HA 4.075 4.075 4.076 -0.001 RESID 132 (A): C 180.711 180.711 179.272 1.439 RESID 132 (A): CA 54.921 54.921 54.466 0.455 RESID 132 (A): CB 17.632 17.632 18.531 -0.899 RESID 132 (A): H 7.396 7.396 7.360 0.036 RESID 133 (L): N 119.857 119.857 119.825 0.032 RESID 133 (L): HA 4.048 4.048 4.107 -0.059 RESID 133 (L): C 179.789 179.789 178.223 1.566 RESID 133 (L): CA 57.419 57.419 57.991 -0.572 RESID 133 (L): CB 42.038 42.038 42.038 0.000 RESID 133 (L): H 7.583 7.583 8.016 -0.433 RESID 134 (C): N 115.570 115.570 116.412 -0.842 RESID 134 (C): HA 3.823 3.823 4.245 -0.422 RESID 134 (C): C 178.409 178.409 176.664 1.745 RESID 134 (C): CA 64.044 64.044 61.082 2.962 RESID 134 (C): CB 26.908 26.908 26.706 0.202 RESID 134 (C): H 7.861 7.861 8.123 -0.262 RESID 135 (E): N 124.038 124.038 122.463 1.575 RESID 135 (E): HA 3.934 3.934 4.027 -0.093 RESID 135 (E): C 178.661 178.661 178.164 0.497 RESID 135 (E): CA 58.914 58.914 59.634 -0.720 RESID 135 (E): CB 29.255 29.255 29.559 -0.304 RESID 135 (E): H 7.791 7.791 7.569 0.222 RESID 136 (L): N 120.552 120.552 120.569 -0.017 RESID 136 (L): HA 3.857 3.857 3.967 -0.110 RESID 136 (L): C 179.347 179.347 178.812 0.535 RESID 136 (L): CA 57.596 57.596 57.856 -0.260 RESID 136 (L): CB 41.456 41.456 42.024 -0.568 RESID 136 (L): H 7.440 7.440 7.938 -0.498 RESID 137 (E): N 114.580 114.580 117.513 -2.933 RESID 137 (E): HA 3.811 3.811 3.911 -0.100 RESID 137 (E): C 177.943 177.943 178.011 -0.068 RESID 137 (E): CA 56.935 56.935 58.268 -1.333 RESID 137 (E): CB 29.097 29.097 29.328 -0.231 RESID 137 (E): H 7.363 7.363 7.897 -0.534 RESID 138 (S): N 110.577 110.577 112.070 -1.493 RESID 138 (S): HA 4.103 4.103 4.338 -0.235 RESID 138 (S): C 175.808 175.808 175.076 0.732 RESID 138 (S): CA 59.314 59.314 58.371 0.943 RESID 138 (S): CB 66.341 66.341 64.117 2.224 RESID 138 (S): H 7.731 7.731 7.727 0.004 RESID 139 (G): N 112.370 112.370 109.836 2.534 RESID 139 (G): C 174.111 174.111 174.290 -0.179 RESID 139 (G): CA 45.527 45.527 45.421 0.106 RESID 139 (G): H 7.997 7.997 7.830 0.167 RESID 140 (I): N 123.665 123.665 116.180 7.485 RESID 140 (I): HA 4.147 4.147 4.699 -0.552 RESID 140 (I): CA 58.157 58.157 57.614 0.543 RESID 140 (I): CB 38.769 38.769 38.993 -0.224 RESID 140 (I): H 8.039 8.039 7.552 0.487 RESID 141 (P): HA 4.039 4.039 4.519 -0.479 RESID 141 (P): C 178.482 178.482 176.952 1.530 RESID 141 (P): CA 62.804 62.804 62.729 0.075 RESID 141 (P): CB 31.975 31.975 31.940 0.035 RESID 142 (A): N 128.827 128.827 128.680 0.147 RESID 142 (A): HA 4.058 4.058 3.948 0.110 RESID 142 (A): C 180.067 180.067 179.526 0.541 RESID 142 (A): CA 53.983 53.983 54.607 -0.624 RESID 142 (A): CB 18.781 18.781 18.394 0.387 RESID 142 (A): H 9.166 9.166 8.816 0.350 RESID 143 (A): N 118.038 118.038 119.084 -1.046 RESID 143 (A): HA 4.079 4.079 4.222 -0.143 RESID 143 (A): C 178.775 178.775 178.124 0.651 RESID 143 (A): CA 54.036 54.036 53.446 0.590 RESID 143 (A): CB 18.655 18.655 18.620 0.035 RESID 143 (A): H 8.494 8.494 8.342 0.152 RESID 144 (E): N 114.118 114.118 117.815 -3.697 RESID 144 (E): HA 4.397 4.397 4.610 -0.213 RESID 144 (E): C 176.061 176.061 175.113 0.948 RESID 144 (E): CA 54.972 54.972 55.712 -0.740 RESID 144 (E): CB 30.716 30.716 29.843 0.872 RESID 144 (E): H 7.722 7.722 7.883 -0.161 RESID 145 (S): N 113.079 113.079 114.178 -1.099 RESID 145 (S): HA 4.591 4.591 5.110 -0.519 RESID 145 (S): C 173.880 173.880 173.134 0.746 RESID 145 (S): CA 57.641 57.641 57.466 0.175 RESID 145 (S): CB 64.948 64.948 67.054 -2.106 RESID 145 (S): H 7.335 7.335 7.480 -0.145 RESID 146 (Q): N 121.084 121.084 119.546 1.538 RESID 146 (Q): HA 4.507 4.507 4.741 -0.234 RESID 146 (Q): C 174.580 174.580 173.732 0.848 RESID 146 (Q): CA 54.282 54.282 54.840 -0.558 RESID 146 (Q): CB 31.119 31.119 33.315 -2.196 RESID 146 (Q): H 8.729 8.729 8.603 0.126 RESID 147 (I): N 125.168 125.168 122.972 2.196 RESID 147 (I): HA 4.896 4.896 5.005 -0.109 RESID 147 (I): C 175.032 175.032 173.676 1.356 RESID 147 (I): CA 59.471 59.471 59.535 -0.064 RESID 147 (I): CB 38.420 38.420 40.829 -2.409 RESID 147 (I): H 8.883 8.883 8.606 0.277 RESID 148 (V): N 128.681 128.681 128.594 0.087 RESID 148 (V): HA 4.450 4.450 4.893 -0.443 RESID 148 (V): C 174.563 174.563 173.601 0.962 RESID 148 (V): CA 60.788 60.788 60.320 0.468 RESID 148 (V): CB 34.290 34.290 35.440 -1.150 RESID 148 (V): H 9.540 9.540 9.264 0.276 RESID 149 (Y): N 126.782 126.782 125.721 1.061 RESID 149 (Y): HA 4.954 4.954 4.964 -0.010 RESID 149 (Y): C 174.821 174.821 174.485 0.336 RESID 149 (Y): CA 55.326 55.326 56.222 -0.896 RESID 149 (Y): CB 41.734 41.734 42.262 -0.528 RESID 149 (Y): H 8.531 8.531 9.140 -0.609 RESID 150 (A): N 133.938 133.938 129.894 4.044 RESID 150 (A): HA 3.566 3.566 3.644 -0.078 RESID 150 (A): C 176.721 176.721 176.460 0.261 RESID 150 (A): CA 52.615 52.615 52.821 -0.206 RESID 150 (A): CB 15.629 15.629 16.579 -0.950 RESID 150 (A): H 8.859 8.859 9.347 -0.488 RESID 151 (E): N 106.551 106.551 111.671 -5.120 RESID 151 (E): HA 3.427 3.427 3.791 -0.364 RESID 151 (E): C 175.774 175.774 176.097 -0.323 RESID 151 (E): CA 57.574 57.574 57.833 -0.259 RESID 151 (E): CB 27.549 27.549 28.600 -1.051 RESID 151 (E): H 8.234 8.234 8.760 -0.526 RESID 152 (R): N 122.088 122.088 119.329 2.759 RESID 152 (R): HA 4.861 4.861 4.796 0.065 RESID 152 (R): CA 52.541 52.541 52.845 -0.304 RESID 152 (R): CB 31.736 31.736 31.115 0.621 RESID 152 (R): H 7.940 7.940 7.765 0.175 RESID 153 (P): HA 4.828 4.828 4.733 0.095 RESID 153 (P): C 177.060 177.060 176.396 0.664 RESID 153 (P): CA 61.661 61.661 62.683 -1.022 RESID 153 (P): CB 31.416 31.416 32.572 -1.156 RESID 154 (L): N 125.156 125.156 125.067 0.089 RESID 154 (L): HA 4.281 4.281 4.573 -0.292 RESID 154 (L): C 177.761 177.761 177.295 0.466 RESID 154 (L): CA 53.544 53.544 54.460 -0.916 RESID 154 (L): CB 39.677 39.677 40.678 -1.000 RESID 154 (L): H 8.886 8.886 8.159 0.727 RESID 155 (T): N 111.734 111.734 115.498 -3.764 RESID 155 (T): HA 4.334 4.334 4.426 -0.092 RESID 155 (T): C 174.355 174.355 175.433 -1.078 RESID 155 (T): CA 61.826 61.826 62.799 -0.973 RESID 155 (T): CB 69.814 69.814 69.468 0.346 RESID 155 (T): H 8.000 8.000 8.632 -0.632 RESID 156 (D): N 121.645 121.645 125.143 -3.498 RESID 156 (D): HA 4.881 4.881 4.864 0.017 RESID 156 (D): CA 52.666 52.666 53.938 -1.272 RESID 156 (D): CB 40.535 40.535 40.599 -0.064 RESID 156 (D): H 7.662 7.662 8.279 -0.617 RESID 157 (N): HA 4.585 4.585 4.452 0.133 RESID 157 (N): C 176.048 176.048 175.791 0.257 RESID 157 (N): CA 54.889 54.889 55.510 -0.621 RESID 157 (N): CB 38.879 38.879 38.748 0.131 RESID 158 (H): N 116.116 116.116 116.631 -0.515 RESID 158 (H): HA 4.910 4.910 4.614 0.296 RESID 158 (H): C 174.432 174.432 175.482 -1.050 RESID 158 (H): CA 55.464 55.464 57.136 -1.672 RESID 158 (H): CB 28.919 28.919 29.859 -0.940 RESID 158 (H): H 8.422 8.422 8.131 0.291 RESID 159 (R): N 120.591 120.591 120.893 -0.302 RESID 159 (R): HA 4.292 4.292 4.406 -0.114 RESID 159 (R): C 176.068 176.068 175.583 0.485 RESID 159 (R): CA 54.829 54.829 56.147 -1.318 RESID 159 (R): CB 31.660 31.660 31.173 0.487 RESID 159 (R): H 7.092 7.092 7.571 -0.479 RESID 160 (S): N 118.074 118.074 116.181 1.893 RESID 160 (S): HA 4.947 4.947 4.935 0.012 RESID 160 (S): C 176.459 176.459 176.456 0.003 RESID 160 (S): CA 56.232 56.232 58.548 -2.316 RESID 160 (S): CB 65.085 65.085 64.194 0.891 RESID 160 (S): H 8.658 8.658 8.476 0.182 RESID 161 (L): N 119.816 119.816 125.602 -5.786 RESID 161 (L): HA 3.948 3.948 4.227 -0.279 RESID 161 (L): C 180.140 180.140 178.048 2.092 RESID 161 (L): CA 58.003 58.003 58.041 -0.038 RESID 161 (L): CB 39.545 39.545 41.446 -1.901 RESID 161 (L): H 8.404 8.404 8.850 -0.446 RESID 162 (A): N 119.775 119.775 120.373 -0.598 RESID 162 (A): HA 4.034 4.034 4.064 -0.030 RESID 162 (A): C 182.331 182.331 180.060 2.271 RESID 162 (A): CA 54.506 54.506 54.685 -0.179 RESID 162 (A): CB 17.924 17.924 17.999 -0.075 RESID 162 (A): H 8.637 8.637 7.903 0.734 RESID 163 (S): N 116.587 116.587 114.384 2.203 RESID 163 (S): HA 4.076 4.076 4.334 -0.258 RESID 163 (S): C 177.404 177.404 174.960 2.444 RESID 163 (S): CA 60.665 60.665 60.510 0.155 RESID 163 (S): CB 62.215 62.215 63.294 -1.079 RESID 163 (S): H 8.140 8.140 7.846 0.294 RESID 164 (Y): N 120.891 120.891 119.737 1.154 RESID 164 (Y): HA 4.465 4.465 4.692 -0.227 RESID 164 (Y): C 175.911 175.911 175.918 -0.007 RESID 164 (Y): CA 59.970 59.970 58.298 1.672 RESID 164 (Y): CB 39.150 39.150 38.654 0.496 RESID 164 (Y): H 7.635 7.635 7.740 -0.105 RESID 165 (G): N 106.365 106.365 107.149 -0.784 RESID 165 (G): C 173.834 173.834 174.541 -0.707 RESID 165 (G): CA 44.773 44.773 45.465 -0.692 RESID 165 (G): H 7.868 7.868 7.787 0.081 RESID 166 (L): N 119.882 119.882 122.108 -2.226 RESID 166 (L): HA 3.905 3.905 4.129 -0.224 RESID 166 (L): C 175.688 175.688 176.758 -1.070 RESID 166 (L): CA 55.780 55.780 54.662 1.118 RESID 166 (L): CB 42.281 42.281 40.248 2.033 RESID 166 (L): H 6.595 6.595 7.575 -0.980 RESID 167 (K): N 119.566 119.566 122.788 -3.222 RESID 167 (K): HA 4.447 4.447 4.666 -0.219 RESID 167 (K): C 174.800 174.800 175.980 -1.180 RESID 167 (K): CA 53.843 53.843 53.843 0.000 RESID 167 (K): CB 35.493 35.493 34.334 1.159 RESID 167 (K): H 8.570 8.570 8.350 0.220 RESID 168 (D): N 116.485 116.485 120.830 -4.345 RESID 168 (D): HA 4.140 4.140 4.397 -0.257 RESID 168 (D): C 177.544 177.544 177.359 0.185 RESID 168 (D): CA 56.207 56.207 55.433 0.774 RESID 168 (D): CB 42.007 42.007 39.368 2.639 RESID 168 (D): H 8.054 8.054 8.377 -0.323 RESID 169 (G): N 114.942 114.942 113.344 1.598 RESID 169 (G): C 175.186 175.186 174.536 0.650 RESID 169 (G): CA 44.889 44.889 44.805 0.084 RESID 169 (G): H 9.146 9.146 8.472 0.674 RESID 170 (D): N 122.110 122.110 122.918 -0.808 RESID 170 (D): HA 4.731 4.731 4.787 -0.057 RESID 170 (D): C 174.550 174.550 175.209 -0.659 RESID 170 (D): CA 54.913 54.913 54.821 0.092 RESID 170 (D): CB 42.308 42.308 42.112 0.196 RESID 170 (D): H 8.001 8.001 7.931 0.070 RESID 171 (V): N 117.379 117.379 121.555 -4.176 RESID 171 (V): HA 5.072 5.072 4.869 0.203 RESID 171 (V): C 176.316 176.316 175.235 1.081 RESID 171 (V): CA 59.735 59.735 61.395 -1.660 RESID 171 (V): CB 34.001 34.001 33.883 0.118 RESID 171 (V): H 7.962 7.962 8.252 -0.289 RESID 172 (V): N 122.434 122.434 126.603 -4.169 RESID 172 (V): HA 4.660 4.660 4.505 0.155 RESID 172 (V): C 173.454 173.454 174.612 -1.158 RESID 172 (V): CA 59.462 59.462 60.660 -1.198 RESID 172 (V): CB 34.809 34.809 33.740 1.069 RESID 172 (V): H 8.931 8.931 9.058 -0.127 RESID 173 (I): N 124.245 124.245 127.405 -3.160 RESID 173 (I): HA 5.041 5.041 4.831 0.210 RESID 173 (I): C 174.643 174.643 174.345 0.298 RESID 173 (I): CA 59.098 59.098 60.220 -1.122 RESID 173 (I): CB 39.799 39.799 39.651 0.148 RESID 173 (I): H 8.647 8.647 9.102 -0.455 RESID 174 (L): N 129.949 129.949 128.496 1.453 RESID 174 (L): HA 5.218 5.218 5.235 -0.017 RESID 174 (L): C 175.100 175.100 174.591 0.509 RESID 174 (L): CA 53.187 53.187 53.097 0.090 RESID 174 (L): CB 45.157 45.157 46.095 -0.938 RESID 174 (L): H 8.906 8.906 9.332 -0.426 RESID 175 (R): N 124.110 124.110 124.885 -0.775 RESID 175 (R): HA 5.037 5.037 5.027 0.010 RESID 175 (R): C 174.849 174.849 175.191 -0.342 RESID 175 (R): CA 54.087 54.087 54.828 -0.741 RESID 175 (R): CB 32.882 32.882 31.767 1.115 RESID 175 (R): H 8.995 8.995 9.061 -0.066 N HA C CA CB H RESID 96 (I): 1.358 0.198 0.797 -1.217 1.220 -0.633 RESID 97 (E): 5.190 -0.427 0.801 0.434 -2.531 0.361 RESID 98 (G): 0.585 ----- 1.626 -0.339 ----- 0.013 RESID 99 (R): -0.740 -0.255 0.893 0.250 0.261 -0.243 RESID 100 (H): -0.471 -0.702 0.740 0.957 -0.987 0.017 RESID 101 (M): 2.929 -0.357 -0.770 0.014 -1.018 -0.385 RESID 102 (L): 2.263 -0.338 2.211 -0.214 -1.147 0.566 RESID 103 (L): -1.009 0.105 0.338 -0.797 -0.762 -0.549 RESID 104 (T): 2.037 -0.481 -1.498 0.284 -0.565 -0.385 RESID 105 (V): 1.600 -0.285 0.844 -1.193 -2.023 -0.018 RESID 106 (Y): -1.836 -0.060 0.517 -0.119 -1.738 -0.665 RESID 107 (C): -2.411 0.419 0.430 -1.808 -0.395 -0.389 RESID 108 (V): 1.806 -0.069 2.108 0.095 -1.318 -0.627 RESID 109 (R): 0.547 -0.544 1.607 1.906 -2.664 -0.131 RESID 110 (R): -1.267 -0.103 -0.090 -0.466 -0.881 -0.363 RESID 111 (D): -1.910 -0.326 0.690 -0.120 -1.062 -0.639 RESID 112 (L): -3.919 -0.254 0.882 1.201 -1.701 0.370 RESID 113 (S): 2.692 -0.254 -1.770 0.000 1.025 -0.085 RESID 114 (E): -2.241 0.835 1.495 -1.467 2.394 0.963 RESID 115 (V): -0.572 0.086 -0.196 -0.524 -0.468 -0.172 RESID 116 (T): -2.387 0.506 0.670 0.170 1.202 0.345 RESID 117 (F): -1.119 -0.096 -0.140 -0.656 -0.979 -0.029 RESID 118 (S): -0.883 0.006 0.316 -0.874 -0.443 0.215 RESID 119 (L): -0.388 -0.095 -0.828 -0.278 0.841 -0.084 RESID 120 (Q): 2.228 -0.073 0.522 -0.764 -0.673 -0.029 RESID 121 (V): 0.964 0.084 -0.609 -0.912 -0.448 -0.049 RESID 122 (D): 0.485 -0.582 -0.636 -1.259 -0.065 -1.969 RESID 123 (A): 3.872 -0.349 -0.490 -0.252 -0.299 0.310 RESID 124 (D): -2.999 -0.028 1.631 -0.286 -0.253 -0.126 RESID 125 (F): -0.586 0.003 1.704 -2.235 -1.696 0.299 RESID 126 (E): -4.304 -0.368 1.601 -0.282 0.010 0.096 RESID 127 (L): 0.766 -0.233 0.831 0.483 0.994 0.083 RESID 128 (H): -3.422 -0.177 0.287 -0.599 0.418 0.791 RESID 129 (N): 1.672 -0.040 0.309 0.038 0.511 -1.495 RESID 130 (F): -0.476 -0.255 0.285 -0.686 0.368 -0.765 RESID 131 (R): 0.754 -0.426 0.515 1.248 0.723 0.313 RESID 132 (A): -1.531 -0.001 1.439 0.455 -0.899 0.036 RESID 133 (L): 0.032 -0.059 1.566 -0.572 0.000 -0.433 RESID 134 (C): -0.842 -0.422 1.745 2.962 0.202 -0.262 RESID 135 (E): 1.575 -0.093 0.497 -0.720 -0.304 0.222 RESID 136 (L): -0.017 -0.110 0.535 -0.260 -0.568 -0.498 RESID 137 (E): -2.933 -0.100 -0.068 -1.333 -0.231 -0.534 RESID 138 (S): -1.493 -0.235 0.732 0.943 2.224 0.004 RESID 139 (G): 2.534 ----- -0.179 0.106 ----- 0.167 RESID 140 (I): 7.485 -0.552 ----- 0.543 -0.224 0.487 RESID 141 (P): ----- -0.479 1.530 0.075 0.035 ----- RESID 142 (A): 0.147 0.110 0.541 -0.624 0.387 0.350 RESID 143 (A): -1.046 -0.143 0.651 0.590 0.035 0.152 RESID 144 (E): -3.697 -0.213 0.948 -0.740 0.872 -0.161 RESID 145 (S): -1.099 -0.519 0.746 0.175 -2.106 -0.145 RESID 146 (Q): 1.538 -0.234 0.848 -0.558 -2.196 0.126 RESID 147 (I): 2.196 -0.109 1.356 -0.064 -2.409 0.277 RESID 148 (V): 0.087 -0.443 0.962 0.468 -1.150 0.276 RESID 149 (Y): 1.061 -0.010 0.336 -0.896 -0.528 -0.609 RESID 150 (A): 4.044 -0.078 0.261 -0.206 -0.950 -0.488 RESID 151 (E): -5.120 -0.364 -0.323 -0.259 -1.051 -0.526 RESID 152 (R): 2.759 0.065 ----- -0.304 0.621 0.175 RESID 153 (P): ----- 0.095 0.664 -1.022 -1.156 ----- RESID 154 (L): 0.089 -0.292 0.466 -0.916 -1.000 0.727 RESID 155 (T): -3.764 -0.092 -1.078 -0.973 0.346 -0.632 RESID 156 (D): -3.498 0.017 ----- -1.272 -0.064 -0.617 RESID 157 (N): ----- 0.133 0.257 -0.621 0.131 ----- RESID 158 (H): -0.515 0.296 -1.050 -1.672 -0.940 0.291 RESID 159 (R): -0.302 -0.114 0.485 -1.318 0.487 -0.479 RESID 160 (S): 1.893 0.012 0.003 -2.316 0.891 0.182 RESID 161 (L): -5.786 -0.279 2.092 -0.038 -1.901 -0.446 RESID 162 (A): -0.598 -0.030 2.271 -0.179 -0.075 0.734 RESID 163 (S): 2.203 -0.258 2.444 0.155 -1.079 0.294 RESID 164 (Y): 1.154 -0.227 -0.007 1.672 0.496 -0.105 RESID 165 (G): -0.784 ----- -0.707 -0.692 ----- 0.081 RESID 166 (L): -2.226 -0.224 -1.070 1.118 2.033 -0.980 RESID 167 (K): -3.222 -0.219 -1.180 0.000 1.159 0.220 RESID 168 (D): -4.345 -0.257 0.185 0.774 2.639 -0.323 RESID 169 (G): 1.598 ----- 0.650 0.084 ----- 0.674 RESID 170 (D): -0.808 -0.057 -0.659 0.092 0.196 0.070 RESID 171 (V): -4.176 0.203 1.081 -1.660 0.118 -0.289 RESID 172 (V): -4.169 0.155 -1.158 -1.198 1.069 -0.127 RESID 173 (I): -3.160 0.210 0.298 -1.122 0.148 -0.455 RESID 174 (L): 1.453 -0.017 0.509 0.090 -0.938 -0.426 RESID 175 (R): -0.775 0.010 -0.342 -0.741 1.115 -0.066 DATA CS_STAT_INFO N RMS: 2.495 ppm Count: 77 Average Difference: 0.328 +/- 2.489 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 84 Average Difference: 0.096 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.031 ppm Count: 78 Average Difference: -0.469 +/- 0.924 ppm DATA CS_STAT_INFO CA RMS: 0.930 ppm Count: 81 Average Difference: 0.268 +/- 0.896 ppm DATA CS_STAT_INFO CB RMS: 1.146 ppm Count: 77 Average Difference: 0.235 +/- 1.129 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 77 Average Difference: 0.106 +/- 0.487 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 174.363 1.115 RESID 95 (H): CA 56.175 56.175 55.431 0.744 RESID 95 (H): CB 30.684 30.684 31.316 -0.632 RESID 96 (I): N 123.708 123.708 116.796 6.912 RESID 96 (I): HA 3.996 3.996 4.397 -0.401 RESID 96 (I): C 176.138 176.138 175.785 0.353 RESID 96 (I): CA 60.581 60.581 61.478 -0.897 RESID 96 (I): CB 38.432 38.432 39.102 -0.670 RESID 96 (I): H 8.059 8.059 8.452 -0.393 RESID 97 (E): N 125.458 125.458 119.852 5.606 RESID 97 (E): HA 4.513 4.513 4.151 0.362 RESID 97 (E): C 177.116 177.116 176.294 0.822 RESID 97 (E): CA 56.439 56.439 57.144 -0.705 RESID 97 (E): CB 30.017 30.017 29.071 0.946 RESID 97 (E): H 8.444 8.444 8.497 -0.053 RESID 98 (G): N 110.618 110.618 106.542 4.076 RESID 98 (G): C 174.104 174.104 173.959 0.145 RESID 98 (G): CA 45.110 45.110 44.818 0.292 RESID 98 (G): H 8.382 8.382 8.435 -0.053 RESID 99 (R): N 120.507 120.507 121.848 -1.341 RESID 99 (R): HA 4.202 4.202 4.381 -0.179 RESID 99 (R): C 175.895 175.895 175.299 0.596 RESID 99 (R): CA 55.354 55.354 55.522 -0.168 RESID 99 (R): CB 30.396 30.396 28.715 1.681 RESID 99 (R): H 8.133 8.133 8.658 -0.525 RESID 100 (H): N 119.799 119.799 116.771 3.028 RESID 100 (H): HA 4.867 4.867 5.552 -0.685 RESID 100 (H): C 174.942 174.942 174.069 0.873 RESID 100 (H): CA 55.327 55.327 53.988 1.339 RESID 100 (H): CB 31.634 31.634 32.304 -0.670 RESID 100 (H): H 7.957 7.957 7.657 0.300 RESID 101 (M): N 119.170 119.170 115.046 4.124 RESID 101 (M): HA 4.538 4.538 4.811 -0.273 RESID 101 (M): C 172.869 172.869 173.418 -0.549 RESID 101 (M): CA 54.364 54.364 54.688 -0.324 RESID 101 (M): CB 35.740 35.740 36.591 -0.851 RESID 101 (M): H 8.809 8.809 9.370 -0.561 RESID 102 (L): N 125.664 125.664 121.902 3.762 RESID 102 (L): HA 4.917 4.917 5.340 -0.423 RESID 102 (L): C 176.723 176.723 174.571 2.152 RESID 102 (L): CA 53.679 53.679 53.448 0.231 RESID 102 (L): CB 42.939 42.939 45.173 -2.234 RESID 102 (L): H 9.121 9.121 9.280 -0.159 RESID 103 (L): N 125.678 125.678 126.631 -0.953 RESID 103 (L): HA 4.978 4.978 4.910 0.068 RESID 103 (L): C 176.426 176.426 175.800 0.626 RESID 103 (L): CA 52.540 52.540 53.425 -0.885 RESID 103 (L): CB 44.909 44.909 46.264 -1.355 RESID 103 (L): H 8.747 8.747 9.272 -0.525 RESID 104 (T): N 119.440 119.440 119.160 0.280 RESID 104 (T): HA 4.417 4.417 4.822 -0.405 RESID 104 (T): C 171.950 171.950 173.257 -1.307 RESID 104 (T): CA 62.365 62.365 62.058 0.307 RESID 104 (T): CB 69.608 69.608 69.838 -0.230 RESID 104 (T): H 8.416 8.416 8.851 -0.435 RESID 105 (V): N 127.426 127.426 125.509 1.917 RESID 105 (V): HA 4.559 4.559 4.785 -0.226 RESID 105 (V): C 174.685 174.685 173.542 1.143 RESID 105 (V): CA 60.031 60.031 60.583 -0.552 RESID 105 (V): CB 31.897 31.897 33.722 -1.825 RESID 105 (V): H 8.956 8.956 8.989 -0.033 RESID 106 (Y): N 127.513 127.513 128.815 -1.302 RESID 106 (Y): HA 4.801 4.801 4.846 -0.045 RESID 106 (Y): C 174.460 174.460 173.758 0.702 RESID 106 (Y): CA 55.620 55.620 56.346 -0.726 RESID 106 (Y): CB 38.878 38.878 41.151 -2.272 RESID 106 (Y): H 8.693 8.693 9.325 -0.632 RESID 107 (C): N 124.214 124.214 126.804 -2.590 RESID 107 (C): HA 5.482 5.482 5.101 0.381 RESID 107 (C): C 174.009 174.009 173.550 0.459 RESID 107 (C): CA 56.129 56.129 57.718 -1.589 RESID 107 (C): CB 28.919 28.919 29.248 -0.330 RESID 107 (C): H 8.931 8.931 9.069 -0.138 RESID 108 (V): N 127.025 127.025 126.868 0.157 RESID 108 (V): HA 4.487 4.487 4.420 0.067 RESID 108 (V): C 176.608 176.608 175.079 1.529 RESID 108 (V): CA 61.041 61.041 61.497 -0.456 RESID 108 (V): CB 33.145 33.145 32.647 0.498 RESID 108 (V): H 8.619 8.619 9.303 -0.684 RESID 109 (R): N 124.574 124.574 127.431 -2.857 RESID 109 (R): HA 4.353 4.353 4.581 -0.228 RESID 109 (R): C 178.919 178.919 176.990 1.929 RESID 109 (R): CA 56.248 56.248 55.127 1.121 RESID 109 (R): CB 31.000 31.000 32.233 -1.233 RESID 109 (R): H 8.626 8.626 8.787 -0.161 RESID 110 (R): N 121.981 121.981 125.819 -3.838 RESID 110 (R): HA 3.975 3.975 4.113 -0.138 RESID 110 (R): C 176.883 176.883 176.011 0.872 RESID 110 (R): CA 58.415 58.415 58.784 -0.369 RESID 110 (R): CB 29.350 29.350 30.031 -0.681 RESID 110 (R): H 8.600 8.600 8.834 -0.234 RESID 111 (D): N 115.829 115.829 117.585 -1.756 RESID 111 (D): HA 4.328 4.328 4.625 -0.297 RESID 111 (D): C 176.670 176.670 175.907 0.763 RESID 111 (D): CA 53.132 53.132 53.837 -0.705 RESID 111 (D): CB 39.193 39.193 39.866 -0.673 RESID 111 (D): H 7.618 7.618 8.122 -0.504 RESID 112 (L): N 113.260 113.260 116.786 -3.526 RESID 112 (L): HA 3.784 3.784 3.999 -0.215 RESID 112 (L): C 177.162 177.162 176.462 0.700 RESID 112 (L): CA 56.737 56.737 55.518 1.219 RESID 112 (L): CB 38.223 38.223 39.940 -1.717 RESID 112 (L): H 8.031 8.031 7.604 0.427 RESID 113 (S): N 116.989 116.989 114.023 2.966 RESID 113 (S): HA 4.267 4.267 4.446 -0.179 RESID 113 (S): C 173.074 173.074 174.647 -1.573 RESID 113 (S): CA 58.927 58.927 58.538 0.389 RESID 113 (S): CB 63.590 63.590 62.785 0.805 RESID 113 (S): H 8.226 8.226 8.263 -0.037 RESID 114 (E): N 118.423 118.423 119.767 -1.344 RESID 114 (E): HA 5.445 5.445 4.547 0.898 RESID 114 (E): C 176.914 176.914 175.034 1.880 RESID 114 (E): CA 54.456 54.456 55.680 -1.224 RESID 114 (E): CB 33.419 33.419 30.968 2.451 RESID 114 (E): H 8.278 8.278 7.741 0.537 RESID 115 (V): N 120.536 120.536 120.771 -0.235 RESID 115 (V): HA 4.476 4.476 4.325 0.151 RESID 115 (V): C 173.316 173.316 173.345 -0.029 RESID 115 (V): CA 60.669 60.669 61.025 -0.356 RESID 115 (V): CB 35.186 35.186 35.730 -0.544 RESID 115 (V): H 8.591 8.591 8.425 0.166 RESID 116 (T): N 120.039 120.039 119.556 0.483 RESID 116 (T): HA 5.472 5.472 4.945 0.527 RESID 116 (T): C 173.805 173.805 173.053 0.752 RESID 116 (T): CA 59.714 59.714 59.302 0.412 RESID 116 (T): CB 70.772 70.772 69.636 1.136 RESID 116 (T): H 8.286 8.286 7.871 0.415 RESID 117 (F): N 121.867 121.867 122.226 -0.359 RESID 117 (F): HA 4.894 4.894 4.939 -0.045 RESID 117 (F): C 172.895 172.895 173.001 -0.106 RESID 117 (F): CA 55.477 55.477 56.433 -0.956 RESID 117 (F): CB 40.117 40.117 40.796 -0.679 RESID 117 (F): H 8.370 8.370 8.483 -0.113 RESID 118 (S): N 114.737 114.737 115.338 -0.601 RESID 118 (S): HA 5.466 5.466 5.416 0.050 RESID 118 (S): C 173.624 173.624 173.270 0.354 RESID 118 (S): CA 56.619 56.619 57.928 -1.309 RESID 118 (S): CB 65.014 65.014 66.329 -1.315 RESID 118 (S): H 8.637 8.637 8.458 0.179 RESID 119 (L): N 123.080 123.080 123.095 -0.015 RESID 119 (L): HA 4.697 4.697 4.784 -0.087 RESID 119 (L): C 174.640 174.640 175.360 -0.720 RESID 119 (L): CA 53.535 53.535 54.065 -0.530 RESID 119 (L): CB 46.771 46.771 45.457 1.314 RESID 119 (L): H 9.007 9.007 9.327 -0.320 RESID 120 (Q): N 123.739 123.739 121.874 1.865 RESID 120 (Q): HA 5.006 5.006 5.279 -0.273 RESID 120 (Q): C 175.709 175.709 175.191 0.518 RESID 120 (Q): CA 54.483 54.483 55.214 -0.730 RESID 120 (Q): CB 29.297 29.297 30.187 -0.890 RESID 120 (Q): H 8.479 8.479 8.538 -0.059 RESID 121 (V): N 118.873 118.873 118.974 -0.101 RESID 121 (V): HA 4.382 4.382 4.321 0.061 RESID 121 (V): C 173.572 173.572 173.834 -0.262 RESID 121 (V): CA 58.134 58.134 59.543 -1.409 RESID 121 (V): CB 35.283 35.283 35.547 -0.264 RESID 121 (V): H 8.846 8.846 8.829 0.017 RESID 122 (D): N 121.269 121.269 120.695 0.574 RESID 122 (D): HA 4.466 4.466 4.933 -0.467 RESID 122 (D): C 176.911 176.911 177.748 -0.837 RESID 122 (D): CA 52.878 52.878 53.980 -1.101 RESID 122 (D): CB 41.943 41.943 42.905 -0.962 RESID 122 (D): H 6.289 6.289 8.250 -1.961 RESID 123 (A): N 126.066 126.066 127.159 -1.093 RESID 123 (A): HA 3.777 3.777 4.043 -0.266 RESID 123 (A): C 177.018 177.018 178.148 -1.130 RESID 123 (A): CA 54.607 54.607 54.788 -0.181 RESID 123 (A): CB 18.923 18.923 19.244 -0.320 RESID 123 (A): H 8.468 8.468 8.810 -0.342 RESID 124 (D): N 112.700 112.700 115.942 -3.242 RESID 124 (D): HA 4.662 4.662 4.784 -0.122 RESID 124 (D): C 177.275 177.275 175.785 1.490 RESID 124 (D): CA 53.813 53.813 53.132 0.681 RESID 124 (D): CB 40.198 40.198 41.059 -0.861 RESID 124 (D): H 8.342 8.342 8.742 -0.400 RESID 125 (F): N 121.605 121.605 121.450 0.155 RESID 125 (F): HA 4.511 4.511 4.418 0.093 RESID 125 (F): C 176.641 176.641 175.171 1.470 RESID 125 (F): CA 56.208 56.208 58.455 -2.247 RESID 125 (F): CB 38.709 38.709 40.629 -1.920 RESID 125 (F): H 7.806 7.806 7.533 0.273 RESID 126 (E): N 120.745 120.745 126.243 -5.498 RESID 126 (E): HA 4.217 4.217 4.385 -0.168 RESID 126 (E): C 179.341 179.341 177.832 1.509 RESID 126 (E): CA 55.994 55.994 56.980 -0.986 RESID 126 (E): CB 30.893 30.893 30.071 0.822 RESID 126 (E): H 8.452 8.452 8.384 0.068 RESID 127 (L): N 123.653 123.653 126.379 -2.726 RESID 127 (L): HA 4.004 4.004 4.253 -0.249 RESID 127 (L): C 179.438 179.438 177.839 1.599 RESID 127 (L): CA 58.474 58.474 57.951 0.523 RESID 127 (L): CB 43.065 43.065 41.853 1.212 RESID 127 (L): H 8.395 8.395 8.937 -0.542 RESID 128 (H): N 116.073 116.073 119.591 -3.518 RESID 128 (H): HA 4.001 4.001 4.040 -0.039 RESID 128 (H): C 177.697 177.697 177.103 0.594 RESID 128 (H): CA 59.863 59.863 60.303 -0.440 RESID 128 (H): CB 29.995 29.995 30.061 -0.066 RESID 128 (H): H 8.911 8.911 7.901 1.010 RESID 129 (N): N 118.835 118.835 116.923 1.912 RESID 129 (N): HA 4.298 4.298 4.300 -0.002 RESID 129 (N): C 177.857 177.857 177.636 0.221 RESID 129 (N): CA 55.210 55.210 55.494 -0.284 RESID 129 (N): CB 38.223 38.223 37.639 0.584 RESID 129 (N): H 6.621 6.621 7.993 -1.372 RESID 130 (F): N 121.265 121.265 122.541 -1.276 RESID 130 (F): HA 4.265 4.265 4.487 -0.222 RESID 130 (F): C 177.165 177.165 176.712 0.453 RESID 130 (F): CA 61.025 61.025 61.729 -0.704 RESID 130 (F): CB 39.731 39.731 39.417 0.314 RESID 130 (F): H 7.787 7.787 8.849 -1.062 RESID 131 (R): N 119.461 119.461 118.201 1.260 RESID 131 (R): HA 3.468 3.468 3.789 -0.321 RESID 131 (R): C 178.925 178.925 177.871 1.054 RESID 131 (R): CA 59.998 59.998 59.250 0.748 RESID 131 (R): CB 30.125 30.125 29.467 0.658 RESID 131 (R): H 8.896 8.896 8.868 0.028 RESID 132 (A): N 121.581 121.581 123.303 -1.722 RESID 132 (A): HA 4.075 4.075 4.198 -0.123 RESID 132 (A): C 180.711 180.711 179.389 1.322 RESID 132 (A): CA 54.921 54.921 54.424 0.497 RESID 132 (A): CB 17.632 17.632 18.569 -0.937 RESID 132 (A): H 7.396 7.396 7.381 0.015 RESID 133 (L): N 119.857 119.857 118.958 0.899 RESID 133 (L): HA 4.048 4.048 3.900 0.148 RESID 133 (L): C 179.789 179.789 178.551 1.238 RESID 133 (L): CA 57.419 57.419 57.931 -0.512 RESID 133 (L): CB 42.038 42.038 41.687 0.351 RESID 133 (L): H 7.583 7.583 8.180 -0.597 RESID 134 (C): N 115.570 115.570 118.836 -3.266 RESID 134 (C): HA 3.823 3.823 3.994 -0.171 RESID 134 (C): C 178.409 178.409 176.669 1.740 RESID 134 (C): CA 64.044 64.044 63.033 1.011 RESID 134 (C): CB 26.908 26.908 26.180 0.728 RESID 134 (C): H 7.861 7.861 8.334 -0.473 RESID 135 (E): N 124.038 124.038 121.537 2.501 RESID 135 (E): HA 3.934 3.934 4.176 -0.242 RESID 135 (E): C 178.661 178.661 179.012 -0.351 RESID 135 (E): CA 58.914 58.914 59.358 -0.444 RESID 135 (E): CB 29.255 29.255 29.508 -0.253 RESID 135 (E): H 7.791 7.791 7.888 -0.097 RESID 136 (L): N 120.552 120.552 120.218 0.334 RESID 136 (L): HA 3.857 3.857 3.967 -0.110 RESID 136 (L): C 179.347 179.347 178.874 0.473 RESID 136 (L): CA 57.596 57.596 57.892 -0.296 RESID 136 (L): CB 41.456 41.456 41.999 -0.543 RESID 136 (L): H 7.440 7.440 7.952 -0.512 RESID 137 (E): N 114.580 114.580 117.626 -3.046 RESID 137 (E): HA 3.811 3.811 3.866 -0.055 RESID 137 (E): C 177.943 177.943 178.068 -0.125 RESID 137 (E): CA 56.935 56.935 58.118 -1.183 RESID 137 (E): CB 29.097 29.097 29.130 -0.033 RESID 137 (E): H 7.363 7.363 7.987 -0.624 RESID 138 (S): N 110.577 110.577 112.273 -1.696 RESID 138 (S): HA 4.103 4.103 4.360 -0.257 RESID 138 (S): C 175.808 175.808 175.444 0.364 RESID 138 (S): CA 59.314 59.314 58.769 0.545 RESID 138 (S): CB 66.341 66.341 64.137 2.204 RESID 138 (S): H 7.731 7.731 7.861 -0.130 RESID 139 (G): N 112.370 112.370 109.263 3.107 RESID 139 (G): C 174.111 174.111 173.818 0.293 RESID 139 (G): CA 45.527 45.527 45.624 -0.097 RESID 139 (G): H 7.997 7.997 8.131 -0.134 RESID 140 (I): N 123.665 123.665 115.089 8.576 RESID 140 (I): HA 4.147 4.147 4.787 -0.640 RESID 140 (I): CA 58.157 58.157 57.215 0.942 RESID 140 (I): CB 38.769 38.769 39.621 -0.852 RESID 140 (I): H 8.039 8.039 7.232 0.807 RESID 141 (P): HA 4.039 4.039 4.554 -0.515 RESID 141 (P): C 178.482 178.482 177.215 1.267 RESID 141 (P): CA 62.804 62.804 62.718 0.086 RESID 141 (P): CB 31.975 31.975 31.765 0.210 RESID 142 (A): N 128.827 128.827 128.583 0.244 RESID 142 (A): HA 4.058 4.058 4.193 -0.135 RESID 142 (A): C 180.067 180.067 179.506 0.561 RESID 142 (A): CA 53.983 53.983 54.605 -0.622 RESID 142 (A): CB 18.781 18.781 18.895 -0.114 RESID 142 (A): H 9.166 9.166 9.067 0.099 RESID 143 (A): N 118.038 118.038 119.930 -1.892 RESID 143 (A): HA 4.079 4.079 4.135 -0.056 RESID 143 (A): C 178.775 178.775 178.457 0.318 RESID 143 (A): CA 54.036 54.036 54.125 -0.089 RESID 143 (A): CB 18.655 18.655 18.785 -0.130 RESID 143 (A): H 8.494 8.494 8.121 0.373 RESID 144 (E): N 114.118 114.118 116.816 -2.698 RESID 144 (E): HA 4.397 4.397 4.550 -0.153 RESID 144 (E): C 176.061 176.061 175.403 0.658 RESID 144 (E): CA 54.972 54.972 55.814 -0.842 RESID 144 (E): CB 30.716 30.716 30.220 0.496 RESID 144 (E): H 7.722 7.722 7.866 -0.144 RESID 145 (S): N 113.079 113.079 112.850 0.229 RESID 145 (S): HA 4.591 4.591 4.894 -0.303 RESID 145 (S): C 173.880 173.880 173.311 0.569 RESID 145 (S): CA 57.641 57.641 56.706 0.935 RESID 145 (S): CB 64.948 64.948 66.247 -1.299 RESID 145 (S): H 7.335 7.335 7.586 -0.251 RESID 146 (Q): N 121.084 121.084 119.022 2.062 RESID 146 (Q): HA 4.507 4.507 4.792 -0.285 RESID 146 (Q): C 174.580 174.580 174.114 0.466 RESID 146 (Q): CA 54.282 54.282 54.766 -0.484 RESID 146 (Q): CB 31.119 31.119 33.092 -1.972 RESID 146 (Q): H 8.729 8.729 8.605 0.124 RESID 147 (I): N 125.168 125.168 124.819 0.349 RESID 147 (I): HA 4.896 4.896 4.393 0.503 RESID 147 (I): C 175.032 175.032 173.925 1.107 RESID 147 (I): CA 59.471 59.471 59.936 -0.465 RESID 147 (I): CB 38.420 38.420 39.612 -1.192 RESID 147 (I): H 8.883 8.883 8.740 0.143 RESID 148 (V): N 128.681 128.681 128.693 -0.012 RESID 148 (V): HA 4.450 4.450 4.915 -0.465 RESID 148 (V): C 174.563 174.563 173.818 0.745 RESID 148 (V): CA 60.788 60.788 60.420 0.368 RESID 148 (V): CB 34.290 34.290 35.036 -0.746 RESID 148 (V): H 9.540 9.540 8.792 0.748 RESID 149 (Y): N 126.782 126.782 126.667 0.115 RESID 149 (Y): HA 4.954 4.954 4.931 0.023 RESID 149 (Y): C 174.821 174.821 174.388 0.433 RESID 149 (Y): CA 55.326 55.326 56.767 -1.441 RESID 149 (Y): CB 41.734 41.734 42.343 -0.609 RESID 149 (Y): H 8.531 8.531 9.011 -0.480 RESID 150 (A): N 133.938 133.938 130.414 3.524 RESID 150 (A): HA 3.566 3.566 3.610 -0.044 RESID 150 (A): C 176.721 176.721 175.758 0.963 RESID 150 (A): CA 52.615 52.615 52.680 -0.065 RESID 150 (A): CB 15.629 15.629 17.170 -1.541 RESID 150 (A): H 8.859 8.859 9.035 -0.176 RESID 151 (E): N 106.551 106.551 112.358 -5.807 RESID 151 (E): HA 3.427 3.427 3.800 -0.373 RESID 151 (E): C 175.774 175.774 175.886 -0.112 RESID 151 (E): CA 57.574 57.574 57.545 0.029 RESID 151 (E): CB 27.549 27.549 28.190 -0.641 RESID 151 (E): H 8.234 8.234 8.531 -0.297 RESID 152 (R): N 122.088 122.088 118.513 3.575 RESID 152 (R): HA 4.861 4.861 4.859 0.002 RESID 152 (R): CA 52.541 52.541 53.013 -0.472 RESID 152 (R): CB 31.736 31.736 32.290 -0.554 RESID 152 (R): H 7.940 7.940 7.777 0.163 RESID 153 (P): HA 4.828 4.828 4.843 -0.015 RESID 153 (P): C 177.060 177.060 176.619 0.441 RESID 153 (P): CA 61.661 61.661 62.479 -0.818 RESID 153 (P): CB 31.416 31.416 32.599 -1.183 RESID 154 (L): N 125.156 125.156 123.966 1.190 RESID 154 (L): HA 4.281 4.281 4.475 -0.194 RESID 154 (L): C 177.761 177.761 177.262 0.499 RESID 154 (L): CA 53.544 53.544 54.549 -1.005 RESID 154 (L): CB 39.677 39.677 39.723 -0.046 RESID 154 (L): H 8.886 8.886 8.351 0.535 RESID 155 (T): N 111.734 111.734 112.203 -0.469 RESID 155 (T): HA 4.334 4.334 4.409 -0.075 RESID 155 (T): C 174.355 174.355 175.603 -1.248 RESID 155 (T): CA 61.826 61.826 62.185 -0.359 RESID 155 (T): CB 69.814 69.814 69.849 -0.035 RESID 155 (T): H 8.000 8.000 7.993 0.007 RESID 156 (D): N 121.645 121.645 124.258 -2.613 RESID 156 (D): HA 4.881 4.881 4.818 0.063 RESID 156 (D): CA 52.666 52.666 52.548 0.117 RESID 156 (D): CB 40.535 40.535 40.829 -0.294 RESID 156 (D): H 7.662 7.662 8.096 -0.434 RESID 157 (N): HA 4.585 4.585 4.585 0.000 RESID 157 (N): C 176.048 176.048 176.078 -0.030 RESID 157 (N): CA 54.889 54.889 55.234 -0.345 RESID 157 (N): CB 38.879 38.879 38.383 0.496 RESID 158 (H): N 116.116 116.116 117.541 -1.425 RESID 158 (H): HA 4.910 4.910 4.610 0.300 RESID 158 (H): C 174.432 174.432 175.403 -0.971 RESID 158 (H): CA 55.464 55.464 57.707 -2.243 RESID 158 (H): CB 28.919 28.919 29.992 -1.073 RESID 158 (H): H 8.422 8.422 7.770 0.652 RESID 159 (R): N 120.591 120.591 120.383 0.208 RESID 159 (R): HA 4.292 4.292 4.302 -0.010 RESID 159 (R): C 176.068 176.068 176.020 0.048 RESID 159 (R): CA 54.829 54.829 56.561 -1.732 RESID 159 (R): CB 31.660 31.660 31.169 0.491 RESID 159 (R): H 7.092 7.092 7.606 -0.514 RESID 160 (S): N 118.074 118.074 116.407 1.667 RESID 160 (S): HA 4.947 4.947 5.012 -0.065 RESID 160 (S): C 176.459 176.459 175.940 0.519 RESID 160 (S): CA 56.232 56.232 57.156 -0.924 RESID 160 (S): CB 65.085 65.085 65.210 -0.125 RESID 160 (S): H 8.658 8.658 8.226 0.432 RESID 161 (L): N 119.816 119.816 121.071 -1.255 RESID 161 (L): HA 3.948 3.948 4.144 -0.196 RESID 161 (L): C 180.140 180.140 178.916 1.224 RESID 161 (L): CA 58.003 58.003 58.122 -0.119 RESID 161 (L): CB 39.545 39.545 41.249 -1.704 RESID 161 (L): H 8.404 8.404 8.613 -0.209 RESID 162 (A): N 119.775 119.775 120.668 -0.893 RESID 162 (A): HA 4.034 4.034 3.991 0.043 RESID 162 (A): C 182.331 182.331 179.191 3.140 RESID 162 (A): CA 54.506 54.506 54.729 -0.223 RESID 162 (A): CB 17.924 17.924 18.314 -0.390 RESID 162 (A): H 8.637 8.637 8.407 0.230 RESID 163 (S): N 116.587 116.587 113.577 3.010 RESID 163 (S): HA 4.076 4.076 4.229 -0.153 RESID 163 (S): C 177.404 177.404 175.799 1.605 RESID 163 (S): CA 60.665 60.665 61.325 -0.660 RESID 163 (S): CB 62.215 62.215 63.106 -0.891 RESID 163 (S): H 8.140 8.140 7.697 0.443 RESID 164 (Y): N 120.891 120.891 118.939 1.952 RESID 164 (Y): HA 4.465 4.465 4.541 -0.076 RESID 164 (Y): C 175.911 175.911 176.117 -0.206 RESID 164 (Y): CA 59.970 59.970 58.483 1.487 RESID 164 (Y): CB 39.150 39.150 39.102 0.048 RESID 164 (Y): H 7.635 7.635 7.761 -0.127 RESID 165 (G): N 106.365 106.365 106.824 -0.459 RESID 165 (G): C 173.834 173.834 174.707 -0.873 RESID 165 (G): CA 44.773 44.773 45.221 -0.448 RESID 165 (G): H 7.868 7.868 7.589 0.279 RESID 166 (L): N 119.882 119.882 122.349 -2.467 RESID 166 (L): HA 3.905 3.905 3.984 -0.079 RESID 166 (L): C 175.688 175.688 175.917 -0.229 RESID 166 (L): CA 55.780 55.780 54.881 0.899 RESID 166 (L): CB 42.281 42.281 40.123 2.158 RESID 166 (L): H 6.595 6.595 7.875 -1.280 RESID 167 (K): N 119.566 119.566 122.364 -2.798 RESID 167 (K): HA 4.447 4.447 4.363 0.084 RESID 167 (K): C 174.800 174.800 176.065 -1.265 RESID 167 (K): CA 53.843 53.843 55.264 -1.421 RESID 167 (K): CB 35.493 35.493 33.558 1.935 RESID 167 (K): H 8.570 8.570 8.101 0.469 RESID 168 (D): N 116.485 116.485 120.590 -4.105 RESID 168 (D): HA 4.140 4.140 4.333 -0.193 RESID 168 (D): C 177.544 177.544 177.812 -0.268 RESID 168 (D): CA 56.207 56.207 56.381 -0.174 RESID 168 (D): CB 42.007 42.007 40.680 1.327 RESID 168 (D): H 8.054 8.054 8.387 -0.333 RESID 169 (G): N 114.942 114.942 115.213 -0.271 RESID 169 (G): C 175.186 175.186 174.926 0.260 RESID 169 (G): CA 44.889 44.889 44.778 0.111 RESID 169 (G): H 9.146 9.146 8.866 0.280 RESID 170 (D): N 122.110 122.110 123.201 -1.091 RESID 170 (D): HA 4.731 4.731 4.697 0.034 RESID 170 (D): C 174.550 174.550 175.328 -0.778 RESID 170 (D): CA 54.913 54.913 55.726 -0.813 RESID 170 (D): CB 42.308 42.308 42.087 0.221 RESID 170 (D): H 8.001 8.001 8.038 -0.037 RESID 171 (V): N 117.379 117.379 121.797 -4.418 RESID 171 (V): HA 5.072 5.072 4.814 0.258 RESID 171 (V): C 176.316 176.316 175.579 0.737 RESID 171 (V): CA 59.735 59.735 61.311 -1.576 RESID 171 (V): CB 34.001 34.001 33.532 0.469 RESID 171 (V): H 7.962 7.962 8.323 -0.361 RESID 172 (V): N 122.434 122.434 126.637 -4.203 RESID 172 (V): HA 4.660 4.660 4.544 0.116 RESID 172 (V): C 173.454 173.454 174.630 -1.176 RESID 172 (V): CA 59.462 59.462 60.566 -1.104 RESID 172 (V): CB 34.809 34.809 34.190 0.619 RESID 172 (V): H 8.931 8.931 9.046 -0.115 RESID 173 (I): N 124.245 124.245 126.024 -1.779 RESID 173 (I): HA 5.041 5.041 5.003 0.038 RESID 173 (I): C 174.643 174.643 174.761 -0.118 RESID 173 (I): CA 59.098 59.098 59.930 -0.832 RESID 173 (I): CB 39.799 39.799 39.848 -0.049 RESID 173 (I): H 8.647 8.647 9.219 -0.572 RESID 174 (L): N 129.949 129.949 129.577 0.372 RESID 174 (L): HA 5.218 5.218 5.212 0.006 RESID 174 (L): C 175.100 175.100 174.752 0.348 RESID 174 (L): CA 53.187 53.187 53.312 -0.126 RESID 174 (L): CB 45.157 45.157 45.402 -0.245 RESID 174 (L): H 8.906 8.906 9.247 -0.341 RESID 175 (R): N 124.110 124.110 124.442 -0.332 RESID 175 (R): HA 5.037 5.037 5.200 -0.163 RESID 175 (R): C 174.849 174.849 174.905 -0.056 RESID 175 (R): CA 54.087 54.087 54.755 -0.667 RESID 175 (R): CB 32.882 32.882 32.943 -0.061 RESID 175 (R): H 8.995 8.995 9.180 -0.185 N HA C CA CB H RESID 96 (I): 6.912 -0.401 0.353 -0.897 -0.670 -0.393 RESID 97 (E): 5.606 0.362 0.822 -0.705 0.946 -0.053 RESID 98 (G): 4.076 ----- 0.145 0.292 ----- -0.053 RESID 99 (R): -1.341 -0.179 0.596 -0.168 1.681 -0.525 RESID 100 (H): 3.028 -0.685 0.873 1.339 -0.670 0.300 RESID 101 (M): 4.124 -0.273 -0.549 -0.324 -0.851 -0.561 RESID 102 (L): 3.762 -0.423 2.152 0.231 -2.234 -0.159 RESID 103 (L): -0.953 0.068 0.626 -0.885 -1.355 -0.525 RESID 104 (T): 0.280 -0.405 -1.307 0.307 -0.230 -0.435 RESID 105 (V): 1.917 -0.226 1.143 -0.552 -1.825 -0.033 RESID 106 (Y): -1.302 -0.045 0.702 -0.726 -2.272 -0.632 RESID 107 (C): -2.590 0.381 0.459 -1.589 -0.330 -0.138 RESID 108 (V): 0.157 0.067 1.529 -0.456 0.498 -0.684 RESID 109 (R): -2.857 -0.228 1.929 1.121 -1.233 -0.161 RESID 110 (R): -3.838 -0.138 0.872 -0.369 -0.681 -0.234 RESID 111 (D): -1.756 -0.297 0.763 -0.705 -0.673 -0.504 RESID 112 (L): -3.526 -0.215 0.700 1.219 -1.717 0.427 RESID 113 (S): 2.966 -0.179 -1.573 0.389 0.805 -0.037 RESID 114 (E): -1.344 0.898 1.880 -1.224 2.451 0.537 RESID 115 (V): -0.235 0.151 -0.029 -0.356 -0.544 0.166 RESID 116 (T): 0.483 0.527 0.752 0.412 1.136 0.415 RESID 117 (F): -0.359 -0.045 -0.106 -0.956 -0.679 -0.113 RESID 118 (S): -0.601 0.050 0.354 -1.309 -1.315 0.179 RESID 119 (L): -0.015 -0.087 -0.720 -0.530 1.314 -0.320 RESID 120 (Q): 1.865 -0.273 0.518 -0.730 -0.890 -0.059 RESID 121 (V): -0.101 0.061 -0.262 -1.409 -0.264 0.017 RESID 122 (D): 0.574 -0.467 -0.837 -1.101 -0.962 -1.961 RESID 123 (A): -1.093 -0.266 -1.130 -0.181 -0.320 -0.342 RESID 124 (D): -3.242 -0.122 1.490 0.681 -0.861 -0.400 RESID 125 (F): 0.155 0.093 1.470 -2.247 -1.920 0.273 RESID 126 (E): -5.498 -0.168 1.509 -0.986 0.822 0.068 RESID 127 (L): -2.726 -0.249 1.599 0.523 1.212 -0.542 RESID 128 (H): -3.518 -0.039 0.594 -0.440 -0.066 1.010 RESID 129 (N): 1.912 -0.002 0.221 -0.284 0.584 -1.372 RESID 130 (F): -1.276 -0.222 0.453 -0.704 0.314 -1.062 RESID 131 (R): 1.260 -0.321 1.054 0.748 0.658 0.028 RESID 132 (A): -1.722 -0.123 1.322 0.497 -0.937 0.015 RESID 133 (L): 0.899 0.148 1.238 -0.512 0.351 -0.597 RESID 134 (C): -3.266 -0.171 1.740 1.011 0.728 -0.473 RESID 135 (E): 2.501 -0.242 -0.351 -0.444 -0.253 -0.097 RESID 136 (L): 0.334 -0.110 0.473 -0.296 -0.543 -0.512 RESID 137 (E): -3.046 -0.055 -0.125 -1.183 -0.033 -0.624 RESID 138 (S): -1.696 -0.257 0.364 0.545 2.204 -0.130 RESID 139 (G): 3.107 ----- 0.293 -0.097 ----- -0.134 RESID 140 (I): 8.576 -0.640 ----- 0.942 -0.852 0.807 RESID 141 (P): ----- -0.515 1.267 0.086 0.210 ----- RESID 142 (A): 0.244 -0.135 0.561 -0.622 -0.114 0.099 RESID 143 (A): -1.892 -0.056 0.318 -0.089 -0.130 0.373 RESID 144 (E): -2.698 -0.153 0.658 -0.842 0.496 -0.144 RESID 145 (S): 0.229 -0.303 0.569 0.935 -1.299 -0.251 RESID 146 (Q): 2.062 -0.285 0.466 -0.484 -1.972 0.124 RESID 147 (I): 0.349 0.503 1.107 -0.465 -1.192 0.143 RESID 148 (V): -0.012 -0.465 0.745 0.368 -0.746 0.748 RESID 149 (Y): 0.115 0.023 0.433 -1.441 -0.609 -0.480 RESID 150 (A): 3.524 -0.044 0.963 -0.065 -1.541 -0.176 RESID 151 (E): -5.807 -0.373 -0.112 0.029 -0.641 -0.297 RESID 152 (R): 3.575 0.002 ----- -0.472 -0.554 0.163 RESID 153 (P): ----- -0.015 0.441 -0.818 -1.183 ----- RESID 154 (L): 1.190 -0.194 0.499 -1.005 -0.046 0.535 RESID 155 (T): -0.469 -0.075 -1.248 -0.359 -0.035 0.007 RESID 156 (D): -2.613 0.063 ----- 0.117 -0.294 -0.434 RESID 157 (N): ----- 0.000 -0.030 -0.345 0.496 ----- RESID 158 (H): -1.425 0.300 -0.971 -2.243 -1.073 0.652 RESID 159 (R): 0.208 -0.010 0.048 -1.732 0.491 -0.514 RESID 160 (S): 1.667 -0.065 0.519 -0.924 -0.125 0.432 RESID 161 (L): -1.255 -0.196 1.224 -0.119 -1.704 -0.209 RESID 162 (A): -0.893 0.043 3.140 -0.223 -0.390 0.230 RESID 163 (S): 3.010 -0.153 1.605 -0.660 -0.891 0.443 RESID 164 (Y): 1.952 -0.076 -0.206 1.487 0.048 -0.127 RESID 165 (G): -0.459 ----- -0.873 -0.448 ----- 0.279 RESID 166 (L): -2.467 -0.079 -0.229 0.899 2.158 -1.280 RESID 167 (K): -2.798 0.084 -1.265 -1.421 1.935 0.469 RESID 168 (D): -4.105 -0.193 -0.268 -0.174 1.327 -0.333 RESID 169 (G): -0.271 ----- 0.260 0.111 ----- 0.280 RESID 170 (D): -1.091 0.034 -0.778 -0.813 0.221 -0.037 RESID 171 (V): -4.418 0.258 0.737 -1.576 0.469 -0.361 RESID 172 (V): -4.203 0.116 -1.176 -1.104 0.619 -0.115 RESID 173 (I): -1.779 0.038 -0.118 -0.832 -0.049 -0.572 RESID 174 (L): 0.372 0.006 0.348 -0.126 -0.245 -0.341 RESID 175 (R): -0.332 -0.163 -0.056 -0.667 -0.061 -0.185 DATA CS_STAT_INFO N RMS: 2.709 ppm Count: 77 Average Difference: 0.180 +/- 2.721 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 84 Average Difference: 0.058 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.986 ppm Count: 78 Average Difference: -0.432 +/- 0.892 ppm DATA CS_STAT_INFO CA RMS: 0.860 ppm Count: 81 Average Difference: 0.338 +/- 0.795 ppm DATA CS_STAT_INFO CB RMS: 1.051 ppm Count: 77 Average Difference: 0.215 +/- 1.036 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 77 Average Difference: 0.136 +/- 0.487 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 175.083 0.395 RESID 95 (H): CA 56.175 56.175 55.731 0.444 RESID 95 (H): CB 30.684 30.684 30.285 0.399 RESID 96 (I): N 123.708 123.708 120.706 3.002 RESID 96 (I): HA 3.996 3.996 3.825 0.171 RESID 96 (I): C 176.138 176.138 174.661 1.477 RESID 96 (I): CA 60.581 60.581 61.784 -1.203 RESID 96 (I): CB 38.432 38.432 36.861 1.571 RESID 96 (I): H 8.059 8.059 7.955 0.104 RESID 97 (E): N 125.458 125.458 121.272 4.186 RESID 97 (E): HA 4.513 4.513 4.283 0.230 RESID 97 (E): C 177.116 177.116 177.171 -0.055 RESID 97 (E): CA 56.439 56.439 57.128 -0.689 RESID 97 (E): CB 30.017 30.017 30.302 -0.285 RESID 97 (E): H 8.444 8.444 8.141 0.303 RESID 98 (G): N 110.618 110.618 110.348 0.270 RESID 98 (G): C 174.104 174.104 172.686 1.418 RESID 98 (G): CA 45.110 45.110 44.810 0.300 RESID 98 (G): H 8.382 8.382 8.384 -0.002 RESID 99 (R): N 120.507 120.507 121.801 -1.294 RESID 99 (R): HA 4.202 4.202 4.511 -0.309 RESID 99 (R): C 175.895 175.895 174.029 1.866 RESID 99 (R): CA 55.354 55.354 55.674 -0.320 RESID 99 (R): CB 30.396 30.396 30.672 -0.277 RESID 99 (R): H 8.133 8.133 7.960 0.173 RESID 100 (H): N 119.799 119.799 121.522 -1.723 RESID 100 (H): HA 4.867 4.867 5.013 -0.146 RESID 100 (H): C 174.942 174.942 173.876 1.066 RESID 100 (H): CA 55.327 55.327 55.066 0.261 RESID 100 (H): CB 31.634 31.634 32.709 -1.075 RESID 100 (H): H 7.957 7.957 8.312 -0.355 RESID 101 (M): N 119.170 119.170 118.866 0.304 RESID 101 (M): HA 4.538 4.538 4.752 -0.214 RESID 101 (M): C 172.869 172.869 174.146 -1.277 RESID 101 (M): CA 54.364 54.364 54.401 -0.037 RESID 101 (M): CB 35.740 35.740 36.362 -0.622 RESID 101 (M): H 8.809 8.809 9.099 -0.290 RESID 102 (L): N 125.664 125.664 122.562 3.102 RESID 102 (L): HA 4.917 4.917 5.342 -0.425 RESID 102 (L): C 176.723 176.723 174.304 2.419 RESID 102 (L): CA 53.679 53.679 53.982 -0.303 RESID 102 (L): CB 42.939 42.939 45.061 -2.122 RESID 102 (L): H 9.121 9.121 8.470 0.651 RESID 103 (L): N 125.678 125.678 126.875 -1.197 RESID 103 (L): HA 4.978 4.978 5.170 -0.192 RESID 103 (L): C 176.426 176.426 175.998 0.428 RESID 103 (L): CA 52.540 52.540 53.132 -0.592 RESID 103 (L): CB 44.909 44.909 46.006 -1.097 RESID 103 (L): H 8.747 8.747 9.212 -0.465 RESID 104 (T): N 119.440 119.440 119.381 0.059 RESID 104 (T): HA 4.417 4.417 4.830 -0.413 RESID 104 (T): C 171.950 171.950 173.698 -1.748 RESID 104 (T): CA 62.365 62.365 62.436 -0.071 RESID 104 (T): CB 69.608 69.608 69.889 -0.281 RESID 104 (T): H 8.416 8.416 9.037 -0.621 RESID 105 (V): N 127.426 127.426 124.495 2.931 RESID 105 (V): HA 4.559 4.559 4.442 0.117 RESID 105 (V): C 174.685 174.685 173.556 1.129 RESID 105 (V): CA 60.031 60.031 61.461 -1.430 RESID 105 (V): CB 31.897 31.897 33.806 -1.909 RESID 105 (V): H 8.956 8.956 8.991 -0.035 RESID 106 (Y): N 127.513 127.513 129.203 -1.690 RESID 106 (Y): HA 4.801 4.801 4.829 -0.028 RESID 106 (Y): C 174.460 174.460 174.081 0.379 RESID 106 (Y): CA 55.620 55.620 55.844 -0.224 RESID 106 (Y): CB 38.878 38.878 40.273 -1.395 RESID 106 (Y): H 8.693 8.693 9.223 -0.530 RESID 107 (C): N 124.214 124.214 127.471 -3.257 RESID 107 (C): HA 5.482 5.482 4.953 0.529 RESID 107 (C): C 174.009 174.009 173.479 0.530 RESID 107 (C): CA 56.129 56.129 58.434 -2.305 RESID 107 (C): CB 28.919 28.919 28.485 0.434 RESID 107 (C): H 8.931 8.931 9.162 -0.231 RESID 108 (V): N 127.025 127.025 127.188 -0.163 RESID 108 (V): HA 4.487 4.487 4.522 -0.035 RESID 108 (V): C 176.608 176.608 174.519 2.089 RESID 108 (V): CA 61.041 61.041 61.670 -0.629 RESID 108 (V): CB 33.145 33.145 33.501 -0.355 RESID 108 (V): H 8.619 8.619 9.371 -0.752 RESID 109 (R): N 124.574 124.574 125.841 -1.267 RESID 109 (R): HA 4.353 4.353 5.203 -0.850 RESID 109 (R): C 178.919 178.919 177.398 1.521 RESID 109 (R): CA 56.248 56.248 54.402 1.846 RESID 109 (R): CB 31.000 31.000 32.954 -1.954 RESID 109 (R): H 8.626 8.626 8.765 -0.139 RESID 110 (R): N 121.981 121.981 122.226 -0.245 RESID 110 (R): HA 3.975 3.975 4.127 -0.152 RESID 110 (R): C 176.883 176.883 176.990 -0.107 RESID 110 (R): CA 58.415 58.415 59.168 -0.753 RESID 110 (R): CB 29.350 29.350 30.244 -0.894 RESID 110 (R): H 8.600 8.600 8.612 -0.012 RESID 111 (D): N 115.829 115.829 118.052 -2.223 RESID 111 (D): HA 4.328 4.328 4.682 -0.354 RESID 111 (D): C 176.670 176.670 175.965 0.705 RESID 111 (D): CA 53.132 53.132 53.183 -0.051 RESID 111 (D): CB 39.193 39.193 40.079 -0.886 RESID 111 (D): H 7.618 7.618 7.950 -0.332 RESID 112 (L): N 113.260 113.260 117.266 -4.006 RESID 112 (L): HA 3.784 3.784 4.025 -0.241 RESID 112 (L): C 177.162 177.162 176.191 0.971 RESID 112 (L): CA 56.737 56.737 55.825 0.912 RESID 112 (L): CB 38.223 38.223 39.931 -1.708 RESID 112 (L): H 8.031 8.031 7.744 0.287 RESID 113 (S): N 116.989 116.989 112.980 4.009 RESID 113 (S): HA 4.267 4.267 4.471 -0.204 RESID 113 (S): C 173.074 173.074 174.479 -1.405 RESID 113 (S): CA 58.927 58.927 58.171 0.756 RESID 113 (S): CB 63.590 63.590 62.895 0.695 RESID 113 (S): H 8.226 8.226 8.237 -0.011 RESID 114 (E): N 118.423 118.423 119.542 -1.119 RESID 114 (E): HA 5.445 5.445 4.620 0.825 RESID 114 (E): C 176.914 176.914 175.196 1.718 RESID 114 (E): CA 54.456 54.456 55.719 -1.263 RESID 114 (E): CB 33.419 33.419 30.900 2.519 RESID 114 (E): H 8.278 8.278 7.765 0.513 RESID 115 (V): N 120.536 120.536 120.891 -0.355 RESID 115 (V): HA 4.476 4.476 4.338 0.138 RESID 115 (V): C 173.316 173.316 173.425 -0.109 RESID 115 (V): CA 60.669 60.669 60.514 0.155 RESID 115 (V): CB 35.186 35.186 35.746 -0.560 RESID 115 (V): H 8.591 8.591 8.798 -0.207 RESID 116 (T): N 120.039 120.039 119.922 0.117 RESID 116 (T): HA 5.472 5.472 5.066 0.406 RESID 116 (T): C 173.805 173.805 173.232 0.573 RESID 116 (T): CA 59.714 59.714 59.322 0.392 RESID 116 (T): CB 70.772 70.772 69.607 1.165 RESID 116 (T): H 8.286 8.286 7.920 0.366 RESID 117 (F): N 121.867 121.867 122.592 -0.725 RESID 117 (F): HA 4.894 4.894 4.949 -0.055 RESID 117 (F): C 172.895 172.895 172.992 -0.097 RESID 117 (F): CA 55.477 55.477 56.273 -0.796 RESID 117 (F): CB 40.117 40.117 40.830 -0.713 RESID 117 (F): H 8.370 8.370 8.447 -0.076 RESID 118 (S): N 114.737 114.737 115.326 -0.589 RESID 118 (S): HA 5.466 5.466 5.479 -0.013 RESID 118 (S): C 173.624 173.624 173.359 0.265 RESID 118 (S): CA 56.619 56.619 57.879 -1.260 RESID 118 (S): CB 65.014 65.014 66.315 -1.301 RESID 118 (S): H 8.637 8.637 8.471 0.166 RESID 119 (L): N 123.080 123.080 122.338 0.742 RESID 119 (L): HA 4.697 4.697 4.805 -0.108 RESID 119 (L): C 174.640 174.640 175.186 -0.546 RESID 119 (L): CA 53.535 53.535 53.736 -0.201 RESID 119 (L): CB 46.771 46.771 45.956 0.815 RESID 119 (L): H 9.007 9.007 9.270 -0.263 RESID 120 (Q): N 123.739 123.739 123.634 0.105 RESID 120 (Q): HA 5.006 5.006 5.047 -0.041 RESID 120 (Q): C 175.709 175.709 174.739 0.970 RESID 120 (Q): CA 54.483 54.483 54.998 -0.515 RESID 120 (Q): CB 29.297 29.297 30.142 -0.845 RESID 120 (Q): H 8.479 8.479 8.428 0.051 RESID 121 (V): N 118.873 118.873 120.405 -1.532 RESID 121 (V): HA 4.382 4.382 4.233 0.149 RESID 121 (V): C 173.572 173.572 173.562 0.010 RESID 121 (V): CA 58.134 58.134 59.093 -0.959 RESID 121 (V): CB 35.283 35.283 35.530 -0.247 RESID 121 (V): H 8.846 8.846 8.864 -0.018 RESID 122 (D): N 121.269 121.269 120.055 1.214 RESID 122 (D): HA 4.466 4.466 5.050 -0.584 RESID 122 (D): C 176.911 176.911 177.575 -0.664 RESID 122 (D): CA 52.878 52.878 53.689 -0.811 RESID 122 (D): CB 41.943 41.943 43.369 -1.426 RESID 122 (D): H 6.289 6.289 8.402 -2.113 RESID 123 (A): N 126.066 126.066 124.192 1.874 RESID 123 (A): HA 3.777 3.777 4.102 -0.325 RESID 123 (A): C 177.018 177.018 177.562 -0.544 RESID 123 (A): CA 54.607 54.607 54.732 -0.125 RESID 123 (A): CB 18.923 18.923 19.229 -0.306 RESID 123 (A): H 8.468 8.468 8.842 -0.374 RESID 124 (D): N 112.700 112.700 116.003 -3.303 RESID 124 (D): HA 4.662 4.662 4.767 -0.105 RESID 124 (D): C 177.275 177.275 175.483 1.792 RESID 124 (D): CA 53.813 53.813 52.836 0.977 RESID 124 (D): CB 40.198 40.198 40.720 -0.522 RESID 124 (D): H 8.342 8.342 8.295 0.047 RESID 125 (F): N 121.605 121.605 121.775 -0.170 RESID 125 (F): HA 4.511 4.511 4.360 0.151 RESID 125 (F): C 176.641 176.641 175.374 1.267 RESID 125 (F): CA 56.208 56.208 58.998 -2.791 RESID 125 (F): CB 38.709 38.709 40.229 -1.520 RESID 125 (F): H 7.806 7.806 7.365 0.441 RESID 126 (E): N 120.745 120.745 126.803 -6.058 RESID 126 (E): HA 4.217 4.217 4.392 -0.175 RESID 126 (E): C 179.341 179.341 177.861 1.480 RESID 126 (E): CA 55.994 55.994 57.469 -1.476 RESID 126 (E): CB 30.893 30.893 30.440 0.453 RESID 126 (E): H 8.452 8.452 8.291 0.161 RESID 127 (L): N 123.653 123.653 125.195 -1.542 RESID 127 (L): HA 4.004 4.004 4.311 -0.307 RESID 127 (L): C 179.438 179.438 178.876 0.562 RESID 127 (L): CA 58.474 58.474 57.122 1.352 RESID 127 (L): CB 43.065 43.065 41.077 1.988 RESID 127 (L): H 8.395 8.395 8.847 -0.452 RESID 128 (H): N 116.073 116.073 119.274 -3.201 RESID 128 (H): HA 4.001 4.001 4.209 -0.208 RESID 128 (H): C 177.697 177.697 177.459 0.238 RESID 128 (H): CA 59.863 59.863 60.480 -0.617 RESID 128 (H): CB 29.995 29.995 30.062 -0.067 RESID 128 (H): H 8.911 8.911 8.281 0.630 RESID 129 (N): N 118.835 118.835 117.092 1.743 RESID 129 (N): HA 4.298 4.298 4.488 -0.190 RESID 129 (N): C 177.857 177.857 177.581 0.276 RESID 129 (N): CA 55.210 55.210 55.218 -0.007 RESID 129 (N): CB 38.223 38.223 38.049 0.174 RESID 129 (N): H 6.621 6.621 7.644 -1.023 RESID 130 (F): N 121.265 121.265 122.011 -0.746 RESID 130 (F): HA 4.265 4.265 4.446 -0.181 RESID 130 (F): C 177.165 177.165 177.330 -0.165 RESID 130 (F): CA 61.025 61.025 61.532 -0.507 RESID 130 (F): CB 39.731 39.731 39.361 0.370 RESID 130 (F): H 7.787 7.787 8.869 -1.082 RESID 131 (R): N 119.461 119.461 118.527 0.934 RESID 131 (R): HA 3.468 3.468 3.799 -0.331 RESID 131 (R): C 178.925 178.925 177.982 0.943 RESID 131 (R): CA 59.998 59.998 58.929 1.069 RESID 131 (R): CB 30.125 30.125 29.514 0.611 RESID 131 (R): H 8.896 8.896 8.772 0.124 RESID 132 (A): N 121.581 121.581 123.541 -1.960 RESID 132 (A): HA 4.075 4.075 4.112 -0.037 RESID 132 (A): C 180.711 180.711 179.356 1.355 RESID 132 (A): CA 54.921 54.921 54.427 0.494 RESID 132 (A): CB 17.632 17.632 18.464 -0.832 RESID 132 (A): H 7.396 7.396 7.371 0.025 RESID 133 (L): N 119.857 119.857 119.568 0.289 RESID 133 (L): HA 4.048 4.048 4.034 0.014 RESID 133 (L): C 179.789 179.789 178.719 1.070 RESID 133 (L): CA 57.419 57.419 58.044 -0.625 RESID 133 (L): CB 42.038 42.038 41.608 0.430 RESID 133 (L): H 7.583 7.583 8.197 -0.614 RESID 134 (C): N 115.570 115.570 117.596 -2.026 RESID 134 (C): HA 3.823 3.823 4.059 -0.236 RESID 134 (C): C 178.409 178.409 176.691 1.718 RESID 134 (C): CA 64.044 64.044 64.300 -0.256 RESID 134 (C): CB 26.908 26.908 26.575 0.333 RESID 134 (C): H 7.861 7.861 8.145 -0.284 RESID 135 (E): N 124.038 124.038 121.217 2.821 RESID 135 (E): HA 3.934 3.934 3.999 -0.065 RESID 135 (E): C 178.661 178.661 178.661 0.000 RESID 135 (E): CA 58.914 58.914 59.420 -0.506 RESID 135 (E): CB 29.255 29.255 29.495 -0.241 RESID 135 (E): H 7.791 7.791 7.801 -0.010 RESID 136 (L): N 120.552 120.552 120.220 0.332 RESID 136 (L): HA 3.857 3.857 3.960 -0.103 RESID 136 (L): C 179.347 179.347 178.708 0.639 RESID 136 (L): CA 57.596 57.596 57.990 -0.394 RESID 136 (L): CB 41.456 41.456 42.014 -0.558 RESID 136 (L): H 7.440 7.440 8.109 -0.669 RESID 137 (E): N 114.580 114.580 116.915 -2.335 RESID 137 (E): HA 3.811 3.811 3.935 -0.124 RESID 137 (E): C 177.943 177.943 178.247 -0.304 RESID 137 (E): CA 56.935 56.935 58.121 -1.186 RESID 137 (E): CB 29.097 29.097 29.409 -0.312 RESID 137 (E): H 7.363 7.363 7.983 -0.620 RESID 138 (S): N 110.577 110.577 114.042 -3.465 RESID 138 (S): HA 4.103 4.103 4.370 -0.267 RESID 138 (S): C 175.808 175.808 175.506 0.302 RESID 138 (S): CA 59.314 59.314 59.371 -0.057 RESID 138 (S): CB 66.341 66.341 64.191 2.150 RESID 138 (S): H 7.731 7.731 7.824 -0.093 RESID 139 (G): N 112.370 112.370 109.694 2.676 RESID 139 (G): C 174.111 174.111 174.018 0.093 RESID 139 (G): CA 45.527 45.527 45.750 -0.223 RESID 139 (G): H 7.997 7.997 8.014 -0.017 RESID 140 (I): N 123.665 123.665 116.298 7.367 RESID 140 (I): HA 4.147 4.147 4.656 -0.509 RESID 140 (I): CA 58.157 58.157 57.329 0.828 RESID 140 (I): CB 38.769 38.769 39.171 -0.402 RESID 140 (I): H 8.039 8.039 7.327 0.712 RESID 141 (P): HA 4.039 4.039 4.506 -0.467 RESID 141 (P): C 178.482 178.482 177.217 1.265 RESID 141 (P): CA 62.804 62.804 62.422 0.382 RESID 141 (P): CB 31.975 31.975 31.827 0.148 RESID 142 (A): N 128.827 128.827 128.789 0.038 RESID 142 (A): HA 4.058 4.058 4.033 0.025 RESID 142 (A): C 180.067 180.067 179.179 0.888 RESID 142 (A): CA 53.983 53.983 54.868 -0.885 RESID 142 (A): CB 18.781 18.781 18.454 0.327 RESID 142 (A): H 9.166 9.166 9.187 -0.021 RESID 143 (A): N 118.038 118.038 120.115 -2.077 RESID 143 (A): HA 4.079 4.079 4.086 -0.007 RESID 143 (A): C 178.775 178.775 178.494 0.281 RESID 143 (A): CA 54.036 54.036 54.138 -0.102 RESID 143 (A): CB 18.655 18.655 18.535 0.120 RESID 143 (A): H 8.494 8.494 8.543 -0.049 RESID 144 (E): N 114.118 114.118 116.708 -2.590 RESID 144 (E): HA 4.397 4.397 4.560 -0.163 RESID 144 (E): C 176.061 176.061 175.241 0.820 RESID 144 (E): CA 54.972 54.972 55.638 -0.666 RESID 144 (E): CB 30.716 30.716 30.320 0.396 RESID 144 (E): H 7.722 7.722 7.877 -0.155 RESID 145 (S): N 113.079 113.079 114.018 -0.939 RESID 145 (S): HA 4.591 4.591 5.164 -0.573 RESID 145 (S): C 173.880 173.880 172.809 1.071 RESID 145 (S): CA 57.641 57.641 56.694 0.947 RESID 145 (S): CB 64.948 64.948 65.002 -0.054 RESID 145 (S): H 7.335 7.335 7.766 -0.431 RESID 146 (Q): N 121.084 121.084 121.256 -0.172 RESID 146 (Q): HA 4.507 4.507 4.845 -0.338 RESID 146 (Q): C 174.580 174.580 173.862 0.718 RESID 146 (Q): CA 54.282 54.282 54.488 -0.206 RESID 146 (Q): CB 31.119 31.119 33.285 -2.166 RESID 146 (Q): H 8.729 8.729 8.679 0.050 RESID 147 (I): N 125.168 125.168 122.229 2.939 RESID 147 (I): HA 4.896 4.896 5.164 -0.268 RESID 147 (I): C 175.032 175.032 173.507 1.525 RESID 147 (I): CA 59.471 59.471 59.368 0.103 RESID 147 (I): CB 38.420 38.420 41.524 -3.104 RESID 147 (I): H 8.883 8.883 8.442 0.441 RESID 148 (V): N 128.681 128.681 128.197 0.484 RESID 148 (V): HA 4.450 4.450 4.850 -0.400 RESID 148 (V): C 174.563 174.563 172.770 1.793 RESID 148 (V): CA 60.788 60.788 60.161 0.627 RESID 148 (V): CB 34.290 34.290 36.478 -2.188 RESID 148 (V): H 9.540 9.540 9.095 0.445 RESID 149 (Y): N 126.782 126.782 128.497 -1.715 RESID 149 (Y): HA 4.954 4.954 4.979 -0.025 RESID 149 (Y): C 174.821 174.821 174.723 0.098 RESID 149 (Y): CA 55.326 55.326 56.341 -1.015 RESID 149 (Y): CB 41.734 41.734 41.516 0.218 RESID 149 (Y): H 8.531 8.531 9.193 -0.662 RESID 150 (A): N 133.938 133.938 130.665 3.273 RESID 150 (A): HA 3.566 3.566 3.575 -0.009 RESID 150 (A): C 176.721 176.721 176.396 0.325 RESID 150 (A): CA 52.615 52.615 52.978 -0.363 RESID 150 (A): CB 15.629 15.629 16.526 -0.898 RESID 150 (A): H 8.859 8.859 8.948 -0.089 RESID 151 (E): N 106.551 106.551 111.759 -5.208 RESID 151 (E): HA 3.427 3.427 3.906 -0.479 RESID 151 (E): C 175.774 175.774 175.967 -0.193 RESID 151 (E): CA 57.574 57.574 57.705 -0.131 RESID 151 (E): CB 27.549 27.549 28.388 -0.839 RESID 151 (E): H 8.234 8.234 8.855 -0.621 RESID 152 (R): N 122.088 122.088 119.300 2.788 RESID 152 (R): HA 4.861 4.861 4.881 -0.020 RESID 152 (R): CA 52.541 52.541 53.195 -0.654 RESID 152 (R): CB 31.736 31.736 31.736 -0.000 RESID 152 (R): H 7.940 7.940 7.862 0.078 RESID 153 (P): HA 4.828 4.828 4.700 0.128 RESID 153 (P): C 177.060 177.060 177.115 -0.055 RESID 153 (P): CA 61.661 61.661 62.532 -0.871 RESID 153 (P): CB 31.416 31.416 32.637 -1.221 RESID 154 (L): N 125.156 125.156 123.548 1.608 RESID 154 (L): HA 4.281 4.281 4.482 -0.201 RESID 154 (L): C 177.761 177.761 177.125 0.636 RESID 154 (L): CA 53.544 53.544 54.080 -0.536 RESID 154 (L): CB 39.677 39.677 39.366 0.311 RESID 154 (L): H 8.886 8.886 8.068 0.818 RESID 155 (T): N 111.734 111.734 112.200 -0.466 RESID 155 (T): HA 4.334 4.334 4.317 0.017 RESID 155 (T): C 174.355 174.355 175.895 -1.540 RESID 155 (T): CA 61.826 61.826 63.641 -1.815 RESID 155 (T): CB 69.814 69.814 69.373 0.441 RESID 155 (T): H 8.000 8.000 7.817 0.183 RESID 156 (D): N 121.645 121.645 124.698 -3.053 RESID 156 (D): HA 4.881 4.881 4.883 -0.002 RESID 156 (D): CA 52.666 52.666 54.381 -1.715 RESID 156 (D): CB 40.535 40.535 39.752 0.784 RESID 156 (D): H 7.662 7.662 7.988 -0.326 RESID 157 (N): HA 4.585 4.585 4.609 -0.024 RESID 157 (N): C 176.048 176.048 175.025 1.023 RESID 157 (N): CA 54.889 54.889 55.168 -0.279 RESID 157 (N): CB 38.879 38.879 38.881 -0.002 RESID 158 (H): N 116.116 116.116 117.584 -1.468 RESID 158 (H): HA 4.910 4.910 5.175 -0.265 RESID 158 (H): C 174.432 174.432 174.351 0.081 RESID 158 (H): CA 55.464 55.464 54.476 0.988 RESID 158 (H): CB 28.919 28.919 28.566 0.353 RESID 158 (H): H 8.422 8.422 8.269 0.153 RESID 159 (R): N 120.591 120.591 118.503 2.088 RESID 159 (R): HA 4.292 4.292 4.685 -0.393 RESID 159 (R): C 176.068 176.068 174.648 1.420 RESID 159 (R): CA 54.829 54.829 53.990 0.839 RESID 159 (R): CB 31.660 31.660 34.721 -3.062 RESID 159 (R): H 7.092 7.092 7.523 -0.431 RESID 160 (S): N 118.074 118.074 116.197 1.877 RESID 160 (S): HA 4.947 4.947 5.173 -0.226 RESID 160 (S): C 176.459 176.459 176.471 -0.012 RESID 160 (S): CA 56.232 56.232 57.359 -1.127 RESID 160 (S): CB 65.085 65.085 64.950 0.135 RESID 160 (S): H 8.658 8.658 8.616 0.042 RESID 161 (L): N 119.816 119.816 121.717 -1.901 RESID 161 (L): HA 3.948 3.948 4.076 -0.128 RESID 161 (L): C 180.140 180.140 178.680 1.460 RESID 161 (L): CA 58.003 58.003 58.138 -0.135 RESID 161 (L): CB 39.545 39.545 41.053 -1.508 RESID 161 (L): H 8.404 8.404 8.522 -0.118 RESID 162 (A): N 119.775 119.775 120.258 -0.483 RESID 162 (A): HA 4.034 4.034 4.002 0.032 RESID 162 (A): C 182.331 182.331 180.047 2.284 RESID 162 (A): CA 54.506 54.506 54.932 -0.426 RESID 162 (A): CB 17.924 17.924 17.998 -0.074 RESID 162 (A): H 8.637 8.637 7.964 0.673 RESID 163 (S): N 116.587 116.587 114.771 1.816 RESID 163 (S): HA 4.076 4.076 4.272 -0.196 RESID 163 (S): C 177.404 177.404 175.397 2.007 RESID 163 (S): CA 60.665 60.665 60.248 0.417 RESID 163 (S): CB 62.215 62.215 63.099 -0.884 RESID 163 (S): H 8.140 8.140 7.809 0.331 RESID 164 (Y): N 120.891 120.891 118.492 2.399 RESID 164 (Y): HA 4.465 4.465 4.584 -0.119 RESID 164 (Y): C 175.911 175.911 175.862 0.049 RESID 164 (Y): CA 59.970 59.970 58.465 1.505 RESID 164 (Y): CB 39.150 39.150 39.788 -0.638 RESID 164 (Y): H 7.635 7.635 7.651 -0.016 RESID 165 (G): N 106.365 106.365 107.113 -0.748 RESID 165 (G): C 173.834 173.834 174.814 -0.980 RESID 165 (G): CA 44.773 44.773 45.384 -0.611 RESID 165 (G): H 7.868 7.868 7.573 0.295 RESID 166 (L): N 119.882 119.882 120.486 -0.604 RESID 166 (L): HA 3.905 3.905 4.084 -0.179 RESID 166 (L): C 175.688 175.688 176.607 -0.919 RESID 166 (L): CA 55.780 55.780 54.831 0.949 RESID 166 (L): CB 42.281 42.281 40.426 1.855 RESID 166 (L): H 6.595 6.595 7.926 -1.331 RESID 167 (K): N 119.566 119.566 122.915 -3.349 RESID 167 (K): HA 4.447 4.447 4.310 0.137 RESID 167 (K): C 174.800 174.800 176.379 -1.579 RESID 167 (K): CA 53.843 53.843 54.823 -0.980 RESID 167 (K): CB 35.493 35.493 33.590 1.903 RESID 167 (K): H 8.570 8.570 8.157 0.413 RESID 168 (D): N 116.485 116.485 120.383 -3.898 RESID 168 (D): HA 4.140 4.140 4.358 -0.218 RESID 168 (D): C 177.544 177.544 177.517 0.027 RESID 168 (D): CA 56.207 56.207 55.391 0.816 RESID 168 (D): CB 42.007 42.007 39.834 2.173 RESID 168 (D): H 8.054 8.054 8.491 -0.437 RESID 169 (G): N 114.942 114.942 115.001 -0.059 RESID 169 (G): C 175.186 175.186 174.825 0.361 RESID 169 (G): CA 44.889 44.889 44.851 0.038 RESID 169 (G): H 9.146 9.146 9.016 0.130 RESID 170 (D): N 122.110 122.110 122.243 -0.133 RESID 170 (D): HA 4.731 4.731 4.910 -0.179 RESID 170 (D): C 174.550 174.550 174.943 -0.393 RESID 170 (D): CA 54.913 54.913 55.086 -0.173 RESID 170 (D): CB 42.308 42.308 42.789 -0.481 RESID 170 (D): H 8.001 8.001 8.103 -0.102 RESID 171 (V): N 117.379 117.379 119.572 -2.193 RESID 171 (V): HA 5.072 5.072 5.069 0.003 RESID 171 (V): C 176.316 176.316 174.381 1.935 RESID 171 (V): CA 59.735 59.735 60.025 -0.290 RESID 171 (V): CB 34.001 34.001 34.722 -0.721 RESID 171 (V): H 7.962 7.962 8.180 -0.218 RESID 172 (V): N 122.434 122.434 122.997 -0.563 RESID 172 (V): HA 4.660 4.660 4.828 -0.168 RESID 172 (V): C 173.454 173.454 173.971 -0.517 RESID 172 (V): CA 59.462 59.462 59.598 -0.136 RESID 172 (V): CB 34.809 34.809 34.722 0.087 RESID 172 (V): H 8.931 8.931 8.954 -0.023 RESID 173 (I): N 124.245 124.245 121.366 2.879 RESID 173 (I): HA 5.041 5.041 4.987 0.054 RESID 173 (I): C 174.643 174.643 174.307 0.336 RESID 173 (I): CA 59.098 59.098 59.908 -0.810 RESID 173 (I): CB 39.799 39.799 40.813 -1.014 RESID 173 (I): H 8.647 8.647 8.981 -0.334 RESID 174 (L): N 129.949 129.949 128.464 1.485 RESID 174 (L): HA 5.218 5.218 5.286 -0.068 RESID 174 (L): C 175.100 175.100 174.552 0.548 RESID 174 (L): CA 53.187 53.187 53.182 0.005 RESID 174 (L): CB 45.157 45.157 45.793 -0.636 RESID 174 (L): H 8.906 8.906 9.224 -0.318 RESID 175 (R): N 124.110 124.110 124.814 -0.704 RESID 175 (R): HA 5.037 5.037 5.277 -0.240 RESID 175 (R): C 174.849 174.849 174.815 0.034 RESID 175 (R): CA 54.087 54.087 54.756 -0.669 RESID 175 (R): CB 32.882 32.882 32.865 0.017 RESID 175 (R): H 8.995 8.995 9.316 -0.321 N HA C CA CB H RESID 96 (I): 3.002 0.171 1.477 -1.203 1.571 0.104 RESID 97 (E): 4.186 0.230 -0.055 -0.689 -0.285 0.303 RESID 98 (G): 0.270 ----- 1.418 0.300 ----- -0.002 RESID 99 (R): -1.294 -0.309 1.866 -0.320 -0.277 0.173 RESID 100 (H): -1.723 -0.146 1.066 0.261 -1.075 -0.355 RESID 101 (M): 0.304 -0.214 -1.277 -0.037 -0.622 -0.290 RESID 102 (L): 3.102 -0.425 2.419 -0.303 -2.122 0.651 RESID 103 (L): -1.197 -0.192 0.428 -0.592 -1.097 -0.465 RESID 104 (T): 0.059 -0.413 -1.748 -0.071 -0.281 -0.621 RESID 105 (V): 2.931 0.117 1.129 -1.430 -1.909 -0.035 RESID 106 (Y): -1.690 -0.028 0.379 -0.224 -1.395 -0.530 RESID 107 (C): -3.257 0.529 0.530 -2.305 0.434 -0.231 RESID 108 (V): -0.163 -0.035 2.089 -0.629 -0.355 -0.752 RESID 109 (R): -1.267 -0.850 1.521 1.846 -1.954 -0.139 RESID 110 (R): -0.245 -0.152 -0.107 -0.753 -0.894 -0.012 RESID 111 (D): -2.223 -0.354 0.705 -0.051 -0.886 -0.332 RESID 112 (L): -4.006 -0.241 0.971 0.912 -1.708 0.287 RESID 113 (S): 4.009 -0.204 -1.405 0.756 0.695 -0.011 RESID 114 (E): -1.119 0.825 1.718 -1.263 2.519 0.513 RESID 115 (V): -0.355 0.138 -0.109 0.155 -0.560 -0.207 RESID 116 (T): 0.117 0.406 0.573 0.392 1.165 0.366 RESID 117 (F): -0.725 -0.055 -0.097 -0.796 -0.713 -0.076 RESID 118 (S): -0.589 -0.013 0.265 -1.260 -1.301 0.166 RESID 119 (L): 0.742 -0.108 -0.546 -0.201 0.815 -0.263 RESID 120 (Q): 0.105 -0.041 0.970 -0.515 -0.845 0.051 RESID 121 (V): -1.532 0.149 0.010 -0.959 -0.247 -0.018 RESID 122 (D): 1.214 -0.584 -0.664 -0.811 -1.426 -2.113 RESID 123 (A): 1.874 -0.325 -0.544 -0.125 -0.306 -0.374 RESID 124 (D): -3.303 -0.105 1.792 0.977 -0.522 0.047 RESID 125 (F): -0.170 0.151 1.267 -2.791 -1.520 0.441 RESID 126 (E): -6.058 -0.175 1.480 -1.476 0.453 0.161 RESID 127 (L): -1.542 -0.307 0.562 1.352 1.988 -0.452 RESID 128 (H): -3.201 -0.208 0.238 -0.617 -0.067 0.630 RESID 129 (N): 1.743 -0.190 0.276 -0.007 0.174 -1.023 RESID 130 (F): -0.746 -0.181 -0.165 -0.507 0.370 -1.082 RESID 131 (R): 0.934 -0.331 0.943 1.069 0.611 0.124 RESID 132 (A): -1.960 -0.037 1.355 0.494 -0.832 0.025 RESID 133 (L): 0.289 0.014 1.070 -0.625 0.430 -0.614 RESID 134 (C): -2.026 -0.236 1.718 -0.256 0.333 -0.284 RESID 135 (E): 2.821 -0.065 0.000 -0.506 -0.241 -0.010 RESID 136 (L): 0.332 -0.103 0.639 -0.394 -0.558 -0.669 RESID 137 (E): -2.335 -0.124 -0.304 -1.186 -0.312 -0.620 RESID 138 (S): -3.465 -0.267 0.302 -0.057 2.150 -0.093 RESID 139 (G): 2.676 ----- 0.093 -0.223 ----- -0.017 RESID 140 (I): 7.367 -0.509 ----- 0.828 -0.402 0.712 RESID 141 (P): ----- -0.467 1.265 0.382 0.148 ----- RESID 142 (A): 0.038 0.025 0.888 -0.885 0.327 -0.021 RESID 143 (A): -2.077 -0.007 0.281 -0.102 0.120 -0.049 RESID 144 (E): -2.590 -0.163 0.820 -0.666 0.396 -0.155 RESID 145 (S): -0.939 -0.573 1.071 0.947 -0.054 -0.431 RESID 146 (Q): -0.172 -0.338 0.718 -0.206 -2.166 0.050 RESID 147 (I): 2.939 -0.268 1.525 0.103 -3.104 0.441 RESID 148 (V): 0.484 -0.400 1.793 0.627 -2.188 0.445 RESID 149 (Y): -1.715 -0.025 0.098 -1.015 0.218 -0.662 RESID 150 (A): 3.273 -0.009 0.325 -0.363 -0.898 -0.089 RESID 151 (E): -5.208 -0.479 -0.193 -0.131 -0.839 -0.621 RESID 152 (R): 2.788 -0.020 ----- -0.654 -0.000 0.078 RESID 153 (P): ----- 0.128 -0.055 -0.871 -1.221 ----- RESID 154 (L): 1.608 -0.201 0.636 -0.536 0.311 0.818 RESID 155 (T): -0.466 0.017 -1.540 -1.815 0.441 0.183 RESID 156 (D): -3.053 -0.002 ----- -1.715 0.784 -0.326 RESID 157 (N): ----- -0.024 1.023 -0.279 -0.002 ----- RESID 158 (H): -1.468 -0.265 0.081 0.988 0.353 0.153 RESID 159 (R): 2.088 -0.393 1.420 0.839 -3.062 -0.431 RESID 160 (S): 1.877 -0.226 -0.012 -1.127 0.135 0.042 RESID 161 (L): -1.901 -0.128 1.460 -0.135 -1.508 -0.118 RESID 162 (A): -0.483 0.032 2.284 -0.426 -0.074 0.673 RESID 163 (S): 1.816 -0.196 2.007 0.417 -0.884 0.331 RESID 164 (Y): 2.399 -0.119 0.049 1.505 -0.638 -0.016 RESID 165 (G): -0.748 ----- -0.980 -0.611 ----- 0.295 RESID 166 (L): -0.604 -0.179 -0.919 0.949 1.855 -1.331 RESID 167 (K): -3.349 0.137 -1.579 -0.980 1.903 0.413 RESID 168 (D): -3.898 -0.218 0.027 0.816 2.173 -0.437 RESID 169 (G): -0.059 ----- 0.361 0.038 ----- 0.130 RESID 170 (D): -0.133 -0.179 -0.393 -0.173 -0.481 -0.102 RESID 171 (V): -2.193 0.003 1.935 -0.290 -0.721 -0.218 RESID 172 (V): -0.563 -0.168 -0.517 -0.136 0.087 -0.023 RESID 173 (I): 2.879 0.054 0.336 -0.810 -1.014 -0.334 RESID 174 (L): 1.485 -0.068 0.548 0.005 -0.636 -0.318 RESID 175 (R): -0.704 -0.240 0.034 -0.669 0.017 -0.321 DATA CS_STAT_INFO N RMS: 2.338 ppm Count: 77 Average Difference: 0.218 +/- 2.343 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 84 Average Difference: 0.093 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 78 Average Difference: -0.506 +/- 0.943 ppm DATA CS_STAT_INFO CA RMS: 0.869 ppm Count: 81 Average Difference: 0.252 +/- 0.837 ppm DATA CS_STAT_INFO CB RMS: 1.154 ppm Count: 77 Average Difference: 0.270 +/- 1.129 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 77 Average Difference: 0.115 +/- 0.475 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 174.036 1.442 RESID 95 (H): CA 56.175 56.175 55.705 0.470 RESID 95 (H): CB 30.684 30.684 32.465 -1.780 RESID 96 (I): N 123.708 123.708 120.236 3.472 RESID 96 (I): HA 3.996 3.996 4.808 -0.812 RESID 96 (I): C 176.138 176.138 173.822 2.316 RESID 96 (I): CA 60.581 60.581 60.123 0.458 RESID 96 (I): CB 38.432 38.432 42.061 -3.629 RESID 96 (I): H 8.059 8.059 8.050 0.009 RESID 97 (E): N 125.458 125.458 121.196 4.262 RESID 97 (E): HA 4.513 4.513 5.066 -0.553 RESID 97 (E): C 177.116 177.116 174.912 2.204 RESID 97 (E): CA 56.439 56.439 55.494 0.945 RESID 97 (E): CB 30.017 30.017 33.097 -3.080 RESID 97 (E): H 8.444 8.444 9.260 -0.816 RESID 98 (G): N 110.618 110.618 109.620 0.998 RESID 98 (G): C 174.104 174.104 172.895 1.209 RESID 98 (G): CA 45.110 45.110 45.457 -0.347 RESID 98 (G): H 8.382 8.382 8.494 -0.112 RESID 99 (R): N 120.507 120.507 121.387 -0.880 RESID 99 (R): HA 4.202 4.202 4.775 -0.573 RESID 99 (R): C 175.895 175.895 175.316 0.579 RESID 99 (R): CA 55.354 55.354 55.831 -0.477 RESID 99 (R): CB 30.396 30.396 31.616 -1.220 RESID 99 (R): H 8.133 8.133 8.456 -0.323 RESID 100 (H): N 119.799 119.799 118.813 0.986 RESID 100 (H): HA 4.867 4.867 4.919 -0.052 RESID 100 (H): C 174.942 174.942 172.720 2.222 RESID 100 (H): CA 55.327 55.327 55.254 0.073 RESID 100 (H): CB 31.634 31.634 31.224 0.410 RESID 100 (H): H 7.957 7.957 8.266 -0.309 RESID 101 (M): N 119.170 119.170 119.585 -0.415 RESID 101 (M): HA 4.538 4.538 4.494 0.044 RESID 101 (M): C 172.869 172.869 174.359 -1.490 RESID 101 (M): CA 54.364 54.364 54.518 -0.154 RESID 101 (M): CB 35.740 35.740 36.173 -0.433 RESID 101 (M): H 8.809 8.809 8.914 -0.105 RESID 102 (L): N 125.664 125.664 125.259 0.405 RESID 102 (L): HA 4.917 4.917 5.273 -0.356 RESID 102 (L): C 176.723 176.723 174.611 2.112 RESID 102 (L): CA 53.679 53.679 53.989 -0.310 RESID 102 (L): CB 42.939 42.939 43.771 -0.832 RESID 102 (L): H 9.121 9.121 8.578 0.543 RESID 103 (L): N 125.678 125.678 127.837 -2.159 RESID 103 (L): HA 4.978 4.978 5.180 -0.202 RESID 103 (L): C 176.426 176.426 175.947 0.479 RESID 103 (L): CA 52.540 52.540 53.315 -0.775 RESID 103 (L): CB 44.909 44.909 46.597 -1.688 RESID 103 (L): H 8.747 8.747 9.328 -0.581 RESID 104 (T): N 119.440 119.440 118.458 0.982 RESID 104 (T): HA 4.417 4.417 4.869 -0.452 RESID 104 (T): C 171.950 171.950 173.307 -1.357 RESID 104 (T): CA 62.365 62.365 62.217 0.149 RESID 104 (T): CB 69.608 69.608 70.177 -0.569 RESID 104 (T): H 8.416 8.416 8.944 -0.528 RESID 105 (V): N 127.426 127.426 123.838 3.588 RESID 105 (V): HA 4.559 4.559 4.552 0.007 RESID 105 (V): C 174.685 174.685 173.799 0.886 RESID 105 (V): CA 60.031 60.031 60.517 -0.486 RESID 105 (V): CB 31.897 31.897 33.139 -1.242 RESID 105 (V): H 8.956 8.956 8.989 -0.033 RESID 106 (Y): N 127.513 127.513 129.752 -2.239 RESID 106 (Y): HA 4.801 4.801 4.832 -0.031 RESID 106 (Y): C 174.460 174.460 174.012 0.448 RESID 106 (Y): CA 55.620 55.620 56.639 -1.019 RESID 106 (Y): CB 38.878 38.878 39.892 -1.014 RESID 106 (Y): H 8.693 8.693 9.284 -0.591 RESID 107 (C): N 124.214 124.214 128.656 -4.442 RESID 107 (C): HA 5.482 5.482 5.071 0.411 RESID 107 (C): C 174.009 174.009 173.435 0.574 RESID 107 (C): CA 56.129 56.129 56.448 -0.319 RESID 107 (C): CB 28.919 28.919 29.290 -0.371 RESID 107 (C): H 8.931 8.931 9.019 -0.088 RESID 108 (V): N 127.025 127.025 130.510 -3.485 RESID 108 (V): HA 4.487 4.487 4.334 0.153 RESID 108 (V): C 176.608 176.608 174.851 1.757 RESID 108 (V): CA 61.041 61.041 62.236 -1.195 RESID 108 (V): CB 33.145 33.145 32.136 1.009 RESID 108 (V): H 8.619 8.619 9.334 -0.715 RESID 109 (R): N 124.574 124.574 127.374 -2.800 RESID 109 (R): HA 4.353 4.353 4.644 -0.291 RESID 109 (R): C 178.919 178.919 177.438 1.481 RESID 109 (R): CA 56.248 56.248 54.705 1.543 RESID 109 (R): CB 31.000 31.000 31.330 -0.330 RESID 109 (R): H 8.626 8.626 8.696 -0.070 RESID 110 (R): N 121.981 121.981 125.371 -3.390 RESID 110 (R): HA 3.975 3.975 4.095 -0.120 RESID 110 (R): C 176.883 176.883 176.762 0.121 RESID 110 (R): CA 58.415 58.415 58.889 -0.474 RESID 110 (R): CB 29.350 29.350 30.166 -0.816 RESID 110 (R): H 8.600 8.600 9.051 -0.451 RESID 111 (D): N 115.829 115.829 117.342 -1.513 RESID 111 (D): HA 4.328 4.328 4.619 -0.291 RESID 111 (D): C 176.670 176.670 175.946 0.724 RESID 111 (D): CA 53.132 53.132 54.014 -0.882 RESID 111 (D): CB 39.193 39.193 40.082 -0.889 RESID 111 (D): H 7.618 7.618 8.263 -0.645 RESID 112 (L): N 113.260 113.260 117.060 -3.800 RESID 112 (L): HA 3.784 3.784 4.202 -0.418 RESID 112 (L): C 177.162 177.162 176.527 0.635 RESID 112 (L): CA 56.737 56.737 55.576 1.161 RESID 112 (L): CB 38.223 38.223 39.828 -1.605 RESID 112 (L): H 8.031 8.031 7.759 0.272 RESID 113 (S): N 116.989 116.989 113.403 3.586 RESID 113 (S): HA 4.267 4.267 4.469 -0.202 RESID 113 (S): C 173.074 173.074 174.587 -1.513 RESID 113 (S): CA 58.927 58.927 58.191 0.736 RESID 113 (S): CB 63.590 63.590 62.777 0.813 RESID 113 (S): H 8.226 8.226 8.208 0.018 RESID 114 (E): N 118.423 118.423 119.523 -1.100 RESID 114 (E): HA 5.445 5.445 4.515 0.930 RESID 114 (E): C 176.914 176.914 175.144 1.770 RESID 114 (E): CA 54.456 54.456 55.674 -1.218 RESID 114 (E): CB 33.419 33.419 30.744 2.675 RESID 114 (E): H 8.278 8.278 7.720 0.558 RESID 115 (V): N 120.536 120.536 121.587 -1.051 RESID 115 (V): HA 4.476 4.476 4.285 0.191 RESID 115 (V): C 173.316 173.316 173.330 -0.014 RESID 115 (V): CA 60.669 60.669 60.811 -0.142 RESID 115 (V): CB 35.186 35.186 35.939 -0.753 RESID 115 (V): H 8.591 8.591 8.373 0.218 RESID 116 (T): N 120.039 120.039 119.269 0.770 RESID 116 (T): HA 5.472 5.472 5.153 0.319 RESID 116 (T): C 173.805 173.805 173.345 0.460 RESID 116 (T): CA 59.714 59.714 59.144 0.570 RESID 116 (T): CB 70.772 70.772 69.797 0.975 RESID 116 (T): H 8.286 8.286 7.921 0.365 RESID 117 (F): N 121.867 121.867 122.392 -0.525 RESID 117 (F): HA 4.894 4.894 4.960 -0.066 RESID 117 (F): C 172.895 172.895 172.876 0.019 RESID 117 (F): CA 55.477 55.477 56.206 -0.729 RESID 117 (F): CB 40.117 40.117 41.303 -1.186 RESID 117 (F): H 8.370 8.370 8.674 -0.304 RESID 118 (S): N 114.737 114.737 115.581 -0.844 RESID 118 (S): HA 5.466 5.466 5.467 -0.001 RESID 118 (S): C 173.624 173.624 173.376 0.248 RESID 118 (S): CA 56.619 56.619 57.718 -1.099 RESID 118 (S): CB 65.014 65.014 66.195 -1.181 RESID 118 (S): H 8.637 8.637 8.467 0.170 RESID 119 (L): N 123.080 123.080 123.103 -0.023 RESID 119 (L): HA 4.697 4.697 4.814 -0.117 RESID 119 (L): C 174.640 174.640 175.092 -0.452 RESID 119 (L): CA 53.535 53.535 54.255 -0.720 RESID 119 (L): CB 46.771 46.771 46.326 0.445 RESID 119 (L): H 9.007 9.007 9.375 -0.368 RESID 120 (Q): N 123.739 123.739 121.848 1.891 RESID 120 (Q): HA 5.006 5.006 5.313 -0.307 RESID 120 (Q): C 175.709 175.709 174.938 0.771 RESID 120 (Q): CA 54.483 54.483 55.084 -0.601 RESID 120 (Q): CB 29.297 29.297 30.294 -0.997 RESID 120 (Q): H 8.479 8.479 8.488 -0.009 RESID 121 (V): N 118.873 118.873 118.777 0.096 RESID 121 (V): HA 4.382 4.382 4.253 0.129 RESID 121 (V): C 173.572 173.572 173.918 -0.346 RESID 121 (V): CA 58.134 58.134 59.005 -0.871 RESID 121 (V): CB 35.283 35.283 35.407 -0.124 RESID 121 (V): H 8.846 8.846 8.938 -0.092 RESID 122 (D): N 121.269 121.269 120.301 0.968 RESID 122 (D): HA 4.466 4.466 4.780 -0.314 RESID 122 (D): C 176.911 176.911 177.561 -0.650 RESID 122 (D): CA 52.878 52.878 53.631 -0.753 RESID 122 (D): CB 41.943 41.943 43.331 -1.388 RESID 122 (D): H 6.289 6.289 8.212 -1.923 RESID 123 (A): N 126.066 126.066 124.907 1.159 RESID 123 (A): HA 3.777 3.777 4.114 -0.337 RESID 123 (A): C 177.018 177.018 177.823 -0.805 RESID 123 (A): CA 54.607 54.607 54.483 0.124 RESID 123 (A): CB 18.923 18.923 19.372 -0.449 RESID 123 (A): H 8.468 8.468 8.681 -0.213 RESID 124 (D): N 112.700 112.700 115.492 -2.792 RESID 124 (D): HA 4.662 4.662 4.778 -0.116 RESID 124 (D): C 177.275 177.275 175.591 1.684 RESID 124 (D): CA 53.813 53.813 53.628 0.185 RESID 124 (D): CB 40.198 40.198 40.959 -0.761 RESID 124 (D): H 8.342 8.342 8.501 -0.159 RESID 125 (F): N 121.605 121.605 122.300 -0.695 RESID 125 (F): HA 4.511 4.511 4.348 0.163 RESID 125 (F): C 176.641 176.641 175.096 1.545 RESID 125 (F): CA 56.208 56.208 58.590 -2.381 RESID 125 (F): CB 38.709 38.709 40.340 -1.631 RESID 125 (F): H 7.806 7.806 7.363 0.443 RESID 126 (E): N 120.745 120.745 125.486 -4.741 RESID 126 (E): HA 4.217 4.217 4.485 -0.268 RESID 126 (E): C 179.341 179.341 177.836 1.505 RESID 126 (E): CA 55.994 55.994 56.286 -0.292 RESID 126 (E): CB 30.893 30.893 30.556 0.337 RESID 126 (E): H 8.452 8.452 8.366 0.086 RESID 127 (L): N 123.653 123.653 123.250 0.403 RESID 127 (L): HA 4.004 4.004 4.189 -0.185 RESID 127 (L): C 179.438 179.438 178.661 0.777 RESID 127 (L): CA 58.474 58.474 58.095 0.379 RESID 127 (L): CB 43.065 43.065 41.827 1.238 RESID 127 (L): H 8.395 8.395 8.466 -0.071 RESID 128 (H): N 116.073 116.073 119.177 -3.104 RESID 128 (H): HA 4.001 4.001 4.193 -0.192 RESID 128 (H): C 177.697 177.697 177.676 0.021 RESID 128 (H): CA 59.863 59.863 60.599 -0.736 RESID 128 (H): CB 29.995 29.995 29.844 0.151 RESID 128 (H): H 8.911 8.911 8.290 0.621 RESID 129 (N): N 118.835 118.835 117.187 1.648 RESID 129 (N): HA 4.298 4.298 4.549 -0.251 RESID 129 (N): C 177.857 177.857 177.499 0.358 RESID 129 (N): CA 55.210 55.210 55.687 -0.477 RESID 129 (N): CB 38.223 38.223 37.905 0.318 RESID 129 (N): H 6.621 6.621 7.516 -0.895 RESID 130 (F): N 121.265 121.265 122.495 -1.230 RESID 130 (F): HA 4.265 4.265 4.559 -0.294 RESID 130 (F): C 177.165 177.165 176.652 0.513 RESID 130 (F): CA 61.025 61.025 61.174 -0.149 RESID 130 (F): CB 39.731 39.731 39.288 0.443 RESID 130 (F): H 7.787 7.787 8.711 -0.924 RESID 131 (R): N 119.461 119.461 119.203 0.258 RESID 131 (R): HA 3.468 3.468 3.858 -0.390 RESID 131 (R): C 178.925 178.925 178.268 0.657 RESID 131 (R): CA 59.998 59.998 59.064 0.934 RESID 131 (R): CB 30.125 30.125 29.385 0.740 RESID 131 (R): H 8.896 8.896 8.525 0.371 RESID 132 (A): N 121.581 121.581 122.338 -0.757 RESID 132 (A): HA 4.075 4.075 4.157 -0.082 RESID 132 (A): C 180.711 180.711 179.328 1.383 RESID 132 (A): CA 54.921 54.921 54.532 0.389 RESID 132 (A): CB 17.632 17.632 18.515 -0.883 RESID 132 (A): H 7.396 7.396 7.366 0.030 RESID 133 (L): N 119.857 119.857 119.883 -0.026 RESID 133 (L): HA 4.048 4.048 4.135 -0.087 RESID 133 (L): C 179.789 179.789 178.142 1.647 RESID 133 (L): CA 57.419 57.419 58.206 -0.787 RESID 133 (L): CB 42.038 42.038 42.050 -0.012 RESID 133 (L): H 7.583 7.583 8.238 -0.655 RESID 134 (C): N 115.570 115.570 116.313 -0.743 RESID 134 (C): HA 3.823 3.823 4.349 -0.526 RESID 134 (C): C 178.409 178.409 176.648 1.761 RESID 134 (C): CA 64.044 64.044 60.519 3.525 RESID 134 (C): CB 26.908 26.908 26.626 0.282 RESID 134 (C): H 7.861 7.861 8.216 -0.355 RESID 135 (E): N 124.038 124.038 123.728 0.310 RESID 135 (E): HA 3.934 3.934 4.136 -0.202 RESID 135 (E): C 178.661 178.661 178.348 0.313 RESID 135 (E): CA 58.914 58.914 59.213 -0.299 RESID 135 (E): CB 29.255 29.255 29.432 -0.177 RESID 135 (E): H 7.791 7.791 7.689 0.102 RESID 136 (L): N 120.552 120.552 120.701 -0.149 RESID 136 (L): HA 3.857 3.857 3.998 -0.141 RESID 136 (L): C 179.347 179.347 178.803 0.544 RESID 136 (L): CA 57.596 57.596 57.870 -0.274 RESID 136 (L): CB 41.456 41.456 41.908 -0.452 RESID 136 (L): H 7.440 7.440 8.003 -0.563 RESID 137 (E): N 114.580 114.580 117.575 -2.995 RESID 137 (E): HA 3.811 3.811 3.919 -0.108 RESID 137 (E): C 177.943 177.943 178.177 -0.234 RESID 137 (E): CA 56.935 56.935 58.270 -1.335 RESID 137 (E): CB 29.097 29.097 29.163 -0.066 RESID 137 (E): H 7.363 7.363 7.552 -0.189 RESID 138 (S): N 110.577 110.577 112.464 -1.887 RESID 138 (S): HA 4.103 4.103 4.238 -0.135 RESID 138 (S): C 175.808 175.808 175.429 0.379 RESID 138 (S): CA 59.314 59.314 58.169 1.145 RESID 138 (S): CB 66.341 66.341 64.170 2.171 RESID 138 (S): H 7.731 7.731 7.936 -0.204 RESID 139 (G): N 112.370 112.370 109.845 2.525 RESID 139 (G): C 174.111 174.111 173.665 0.446 RESID 139 (G): CA 45.527 45.527 45.519 0.008 RESID 139 (G): H 7.997 7.997 8.061 -0.064 RESID 140 (I): N 123.665 123.665 114.646 9.019 RESID 140 (I): HA 4.147 4.147 4.620 -0.473 RESID 140 (I): CA 58.157 58.157 57.478 0.679 RESID 140 (I): CB 38.769 38.769 39.841 -1.072 RESID 140 (I): H 8.039 8.039 7.476 0.563 RESID 141 (P): HA 4.039 4.039 4.552 -0.513 RESID 141 (P): C 178.482 178.482 177.308 1.174 RESID 141 (P): CA 62.804 62.804 62.584 0.220 RESID 141 (P): CB 31.975 31.975 32.065 -0.090 RESID 142 (A): N 128.827 128.827 127.331 1.496 RESID 142 (A): HA 4.058 4.058 4.160 -0.102 RESID 142 (A): C 180.067 180.067 179.401 0.666 RESID 142 (A): CA 53.983 53.983 54.525 -0.542 RESID 142 (A): CB 18.781 18.781 18.872 -0.091 RESID 142 (A): H 9.166 9.166 9.432 -0.266 RESID 143 (A): N 118.038 118.038 119.105 -1.067 RESID 143 (A): HA 4.079 4.079 4.107 -0.028 RESID 143 (A): C 178.775 178.775 178.347 0.428 RESID 143 (A): CA 54.036 54.036 54.018 0.018 RESID 143 (A): CB 18.655 18.655 18.694 -0.039 RESID 143 (A): H 8.494 8.494 8.402 0.092 RESID 144 (E): N 114.118 114.118 117.065 -2.947 RESID 144 (E): HA 4.397 4.397 4.610 -0.213 RESID 144 (E): C 176.061 176.061 175.225 0.836 RESID 144 (E): CA 54.972 54.972 55.559 -0.587 RESID 144 (E): CB 30.716 30.716 29.639 1.077 RESID 144 (E): H 7.722 7.722 7.836 -0.114 RESID 145 (S): N 113.079 113.079 112.588 0.491 RESID 145 (S): HA 4.591 4.591 4.911 -0.320 RESID 145 (S): C 173.880 173.880 172.798 1.082 RESID 145 (S): CA 57.641 57.641 56.840 0.800 RESID 145 (S): CB 64.948 64.948 66.100 -1.152 RESID 145 (S): H 7.335 7.335 7.522 -0.187 RESID 146 (Q): N 121.084 121.084 117.134 3.950 RESID 146 (Q): HA 4.507 4.507 4.747 -0.240 RESID 146 (Q): C 174.580 174.580 173.553 1.027 RESID 146 (Q): CA 54.282 54.282 54.434 -0.152 RESID 146 (Q): CB 31.119 31.119 32.146 -1.027 RESID 146 (Q): H 8.729 8.729 8.494 0.235 RESID 147 (I): N 125.168 125.168 122.535 2.633 RESID 147 (I): HA 4.896 4.896 5.183 -0.287 RESID 147 (I): C 175.032 175.032 173.510 1.522 RESID 147 (I): CA 59.471 59.471 59.433 0.038 RESID 147 (I): CB 38.420 38.420 41.035 -2.615 RESID 147 (I): H 8.883 8.883 8.749 0.134 RESID 148 (V): N 128.681 128.681 127.991 0.690 RESID 148 (V): HA 4.450 4.450 4.895 -0.445 RESID 148 (V): C 174.563 174.563 172.878 1.685 RESID 148 (V): CA 60.788 60.788 59.776 1.012 RESID 148 (V): CB 34.290 34.290 35.408 -1.118 RESID 148 (V): H 9.540 9.540 9.110 0.430 RESID 149 (Y): N 126.782 126.782 128.438 -1.656 RESID 149 (Y): HA 4.954 4.954 4.962 -0.008 RESID 149 (Y): C 174.821 174.821 174.457 0.364 RESID 149 (Y): CA 55.326 55.326 56.807 -1.481 RESID 149 (Y): CB 41.734 41.734 41.879 -0.145 RESID 149 (Y): H 8.531 8.531 9.070 -0.539 RESID 150 (A): N 133.938 133.938 131.620 2.318 RESID 150 (A): HA 3.566 3.566 3.711 -0.145 RESID 150 (A): C 176.721 176.721 176.254 0.467 RESID 150 (A): CA 52.615 52.615 52.851 -0.236 RESID 150 (A): CB 15.629 15.629 17.386 -1.757 RESID 150 (A): H 8.859 8.859 9.112 -0.253 RESID 151 (E): N 106.551 106.551 112.829 -6.278 RESID 151 (E): HA 3.427 3.427 3.862 -0.435 RESID 151 (E): C 175.774 175.774 176.052 -0.278 RESID 151 (E): CA 57.574 57.574 57.813 -0.239 RESID 151 (E): CB 27.549 27.549 28.458 -0.909 RESID 151 (E): H 8.234 8.234 8.602 -0.368 RESID 152 (R): N 122.088 122.088 119.667 2.421 RESID 152 (R): HA 4.861 4.861 4.824 0.037 RESID 152 (R): CA 52.541 52.541 53.274 -0.733 RESID 152 (R): CB 31.736 31.736 31.308 0.428 RESID 152 (R): H 7.940 7.940 7.758 0.182 RESID 153 (P): HA 4.828 4.828 4.746 0.082 RESID 153 (P): C 177.060 177.060 176.308 0.752 RESID 153 (P): CA 61.661 61.661 62.547 -0.886 RESID 153 (P): CB 31.416 31.416 32.604 -1.188 RESID 154 (L): N 125.156 125.156 123.329 1.827 RESID 154 (L): HA 4.281 4.281 4.628 -0.347 RESID 154 (L): C 177.761 177.761 177.296 0.465 RESID 154 (L): CA 53.544 53.544 54.653 -1.109 RESID 154 (L): CB 39.677 39.677 41.435 -1.758 RESID 154 (L): H 8.886 8.886 7.943 0.943 RESID 155 (T): N 111.734 111.734 113.442 -1.708 RESID 155 (T): HA 4.334 4.334 4.523 -0.189 RESID 155 (T): C 174.355 174.355 175.691 -1.336 RESID 155 (T): CA 61.826 61.826 62.301 -0.475 RESID 155 (T): CB 69.814 69.814 70.096 -0.282 RESID 155 (T): H 8.000 8.000 8.653 -0.653 RESID 156 (D): N 121.645 121.645 125.653 -4.008 RESID 156 (D): HA 4.881 4.881 4.953 -0.072 RESID 156 (D): CA 52.666 52.666 53.672 -1.006 RESID 156 (D): CB 40.535 40.535 39.511 1.024 RESID 156 (D): H 7.662 7.662 8.556 -0.894 RESID 157 (N): HA 4.585 4.585 4.529 0.056 RESID 157 (N): C 176.048 176.048 175.994 0.054 RESID 157 (N): CA 54.889 54.889 55.086 -0.197 RESID 157 (N): CB 38.879 38.879 38.432 0.447 RESID 158 (H): N 116.116 116.116 118.935 -2.819 RESID 158 (H): HA 4.910 4.910 4.583 0.327 RESID 158 (H): C 174.432 174.432 175.530 -1.098 RESID 158 (H): CA 55.464 55.464 57.708 -2.244 RESID 158 (H): CB 28.919 28.919 29.681 -0.762 RESID 158 (H): H 8.422 8.422 8.414 0.008 RESID 159 (R): N 120.591 120.591 119.607 0.984 RESID 159 (R): HA 4.292 4.292 4.645 -0.353 RESID 159 (R): C 176.068 176.068 175.707 0.361 RESID 159 (R): CA 54.829 54.829 55.393 -0.564 RESID 159 (R): CB 31.660 31.660 31.677 -0.017 RESID 159 (R): H 7.092 7.092 7.785 -0.693 RESID 160 (S): N 118.074 118.074 116.418 1.656 RESID 160 (S): HA 4.947 4.947 4.938 0.009 RESID 160 (S): C 176.459 176.459 176.279 0.180 RESID 160 (S): CA 56.232 56.232 57.935 -1.703 RESID 160 (S): CB 65.085 65.085 64.430 0.655 RESID 160 (S): H 8.658 8.658 8.514 0.144 RESID 161 (L): N 119.816 119.816 122.663 -2.847 RESID 161 (L): HA 3.948 3.948 4.225 -0.277 RESID 161 (L): C 180.140 180.140 178.431 1.709 RESID 161 (L): CA 58.003 58.003 58.135 -0.132 RESID 161 (L): CB 39.545 39.545 41.124 -1.579 RESID 161 (L): H 8.404 8.404 8.808 -0.404 RESID 162 (A): N 119.775 119.775 120.724 -0.949 RESID 162 (A): HA 4.034 4.034 4.035 -0.001 RESID 162 (A): C 182.331 182.331 179.974 2.357 RESID 162 (A): CA 54.506 54.506 55.009 -0.503 RESID 162 (A): CB 17.924 17.924 18.040 -0.116 RESID 162 (A): H 8.637 8.637 7.877 0.760 RESID 163 (S): N 116.587 116.587 114.855 1.732 RESID 163 (S): HA 4.076 4.076 4.241 -0.165 RESID 163 (S): C 177.404 177.404 175.303 2.101 RESID 163 (S): CA 60.665 60.665 60.192 0.473 RESID 163 (S): CB 62.215 62.215 63.012 -0.797 RESID 163 (S): H 8.140 8.140 7.822 0.318 RESID 164 (Y): N 120.891 120.891 117.853 3.038 RESID 164 (Y): HA 4.465 4.465 4.579 -0.114 RESID 164 (Y): C 175.911 175.911 176.052 -0.141 RESID 164 (Y): CA 59.970 59.970 58.420 1.550 RESID 164 (Y): CB 39.150 39.150 39.687 -0.537 RESID 164 (Y): H 7.635 7.635 7.594 0.041 RESID 165 (G): N 106.365 106.365 108.088 -1.723 RESID 165 (G): C 173.834 173.834 174.868 -1.034 RESID 165 (G): CA 44.773 44.773 45.598 -0.825 RESID 165 (G): H 7.868 7.868 7.650 0.218 RESID 166 (L): N 119.882 119.882 120.739 -0.857 RESID 166 (L): HA 3.905 3.905 3.982 -0.077 RESID 166 (L): C 175.688 175.688 176.663 -0.975 RESID 166 (L): CA 55.780 55.780 54.827 0.953 RESID 166 (L): CB 42.281 42.281 40.247 2.034 RESID 166 (L): H 6.595 6.595 7.891 -1.296 RESID 167 (K): N 119.566 119.566 122.556 -2.990 RESID 167 (K): HA 4.447 4.447 4.246 0.201 RESID 167 (K): C 174.800 174.800 176.220 -1.420 RESID 167 (K): CA 53.843 53.843 55.547 -1.704 RESID 167 (K): CB 35.493 35.493 33.386 2.107 RESID 167 (K): H 8.570 8.570 8.027 0.543 RESID 168 (D): N 116.485 116.485 119.776 -3.291 RESID 168 (D): HA 4.140 4.140 4.361 -0.221 RESID 168 (D): C 177.544 177.544 177.678 -0.134 RESID 168 (D): CA 56.207 56.207 55.133 1.074 RESID 168 (D): CB 42.007 42.007 40.031 1.976 RESID 168 (D): H 8.054 8.054 8.368 -0.314 RESID 169 (G): N 114.942 114.942 113.084 1.858 RESID 169 (G): C 175.186 175.186 174.457 0.729 RESID 169 (G): CA 44.889 44.889 44.875 0.014 RESID 169 (G): H 9.146 9.146 8.947 0.199 RESID 170 (D): N 122.110 122.110 121.743 0.367 RESID 170 (D): HA 4.731 4.731 4.902 -0.171 RESID 170 (D): C 174.550 174.550 174.759 -0.209 RESID 170 (D): CA 54.913 54.913 54.046 0.867 RESID 170 (D): CB 42.308 42.308 43.120 -0.812 RESID 170 (D): H 8.001 8.001 7.981 0.020 RESID 171 (V): N 117.379 117.379 119.993 -2.614 RESID 171 (V): HA 5.072 5.072 5.134 -0.062 RESID 171 (V): C 176.316 176.316 174.232 2.084 RESID 171 (V): CA 59.735 59.735 60.101 -0.366 RESID 171 (V): CB 34.001 34.001 35.325 -1.324 RESID 171 (V): H 7.962 7.962 8.271 -0.309 RESID 172 (V): N 122.434 122.434 120.883 1.551 RESID 172 (V): HA 4.660 4.660 4.847 -0.187 RESID 172 (V): C 173.454 173.454 174.233 -0.779 RESID 172 (V): CA 59.462 59.462 59.202 0.260 RESID 172 (V): CB 34.809 34.809 34.917 -0.109 RESID 172 (V): H 8.931 8.931 8.969 -0.038 RESID 173 (I): N 124.245 124.245 120.857 3.388 RESID 173 (I): HA 5.041 5.041 4.993 0.048 RESID 173 (I): C 174.643 174.643 174.337 0.306 RESID 173 (I): CA 59.098 59.098 59.845 -0.747 RESID 173 (I): CB 39.799 39.799 40.644 -0.845 RESID 173 (I): H 8.647 8.647 8.885 -0.238 RESID 174 (L): N 129.949 129.949 128.963 0.986 RESID 174 (L): HA 5.218 5.218 5.225 -0.007 RESID 174 (L): C 175.100 175.100 174.667 0.433 RESID 174 (L): CA 53.187 53.187 53.303 -0.116 RESID 174 (L): CB 45.157 45.157 45.511 -0.354 RESID 174 (L): H 8.906 8.906 9.247 -0.341 RESID 175 (R): N 124.110 124.110 125.442 -1.332 RESID 175 (R): HA 5.037 5.037 4.813 0.224 RESID 175 (R): C 174.849 174.849 174.690 0.159 RESID 175 (R): CA 54.087 54.087 55.260 -1.173 RESID 175 (R): CB 32.882 32.882 31.839 1.043 RESID 175 (R): H 8.995 8.995 9.225 -0.230 N HA C CA CB H RESID 96 (I): 3.472 -0.812 2.316 0.458 -3.629 0.009 RESID 97 (E): 4.262 -0.553 2.204 0.945 -3.080 -0.816 RESID 98 (G): 0.998 ----- 1.209 -0.347 ----- -0.112 RESID 99 (R): -0.880 -0.573 0.579 -0.477 -1.220 -0.323 RESID 100 (H): 0.986 -0.052 2.222 0.073 0.410 -0.309 RESID 101 (M): -0.415 0.044 -1.490 -0.154 -0.433 -0.105 RESID 102 (L): 0.405 -0.356 2.112 -0.310 -0.832 0.543 RESID 103 (L): -2.159 -0.202 0.479 -0.775 -1.688 -0.581 RESID 104 (T): 0.982 -0.452 -1.357 0.149 -0.569 -0.528 RESID 105 (V): 3.588 0.007 0.886 -0.486 -1.242 -0.033 RESID 106 (Y): -2.239 -0.031 0.448 -1.019 -1.014 -0.591 RESID 107 (C): -4.442 0.411 0.574 -0.319 -0.371 -0.088 RESID 108 (V): -3.485 0.153 1.757 -1.195 1.009 -0.715 RESID 109 (R): -2.800 -0.291 1.481 1.543 -0.330 -0.070 RESID 110 (R): -3.390 -0.120 0.121 -0.474 -0.816 -0.451 RESID 111 (D): -1.513 -0.291 0.724 -0.882 -0.889 -0.645 RESID 112 (L): -3.800 -0.418 0.635 1.161 -1.605 0.272 RESID 113 (S): 3.586 -0.202 -1.513 0.736 0.813 0.018 RESID 114 (E): -1.100 0.930 1.770 -1.218 2.675 0.558 RESID 115 (V): -1.051 0.191 -0.014 -0.142 -0.753 0.218 RESID 116 (T): 0.770 0.319 0.460 0.570 0.975 0.365 RESID 117 (F): -0.525 -0.066 0.019 -0.729 -1.186 -0.304 RESID 118 (S): -0.844 -0.001 0.248 -1.099 -1.181 0.170 RESID 119 (L): -0.023 -0.117 -0.452 -0.720 0.445 -0.368 RESID 120 (Q): 1.891 -0.307 0.771 -0.601 -0.997 -0.009 RESID 121 (V): 0.096 0.129 -0.346 -0.871 -0.124 -0.092 RESID 122 (D): 0.968 -0.314 -0.650 -0.753 -1.388 -1.923 RESID 123 (A): 1.159 -0.337 -0.805 0.124 -0.449 -0.213 RESID 124 (D): -2.792 -0.116 1.684 0.185 -0.761 -0.159 RESID 125 (F): -0.695 0.163 1.545 -2.381 -1.631 0.443 RESID 126 (E): -4.741 -0.268 1.505 -0.292 0.337 0.086 RESID 127 (L): 0.403 -0.185 0.777 0.379 1.238 -0.071 RESID 128 (H): -3.104 -0.192 0.021 -0.736 0.151 0.621 RESID 129 (N): 1.648 -0.251 0.358 -0.477 0.318 -0.895 RESID 130 (F): -1.230 -0.294 0.513 -0.149 0.443 -0.924 RESID 131 (R): 0.258 -0.390 0.657 0.934 0.740 0.371 RESID 132 (A): -0.757 -0.082 1.383 0.389 -0.883 0.030 RESID 133 (L): -0.026 -0.087 1.647 -0.787 -0.012 -0.655 RESID 134 (C): -0.743 -0.526 1.761 3.525 0.282 -0.355 RESID 135 (E): 0.310 -0.202 0.313 -0.299 -0.177 0.102 RESID 136 (L): -0.149 -0.141 0.544 -0.274 -0.452 -0.563 RESID 137 (E): -2.995 -0.108 -0.234 -1.335 -0.066 -0.189 RESID 138 (S): -1.887 -0.135 0.379 1.145 2.171 -0.204 RESID 139 (G): 2.525 ----- 0.446 0.008 ----- -0.064 RESID 140 (I): 9.019 -0.473 ----- 0.679 -1.072 0.563 RESID 141 (P): ----- -0.513 1.174 0.220 -0.090 ----- RESID 142 (A): 1.496 -0.102 0.666 -0.542 -0.091 -0.266 RESID 143 (A): -1.067 -0.028 0.428 0.018 -0.039 0.092 RESID 144 (E): -2.947 -0.213 0.836 -0.587 1.077 -0.114 RESID 145 (S): 0.491 -0.320 1.082 0.800 -1.152 -0.187 RESID 146 (Q): 3.950 -0.240 1.027 -0.152 -1.027 0.235 RESID 147 (I): 2.633 -0.287 1.522 0.038 -2.615 0.134 RESID 148 (V): 0.690 -0.445 1.685 1.012 -1.118 0.430 RESID 149 (Y): -1.656 -0.008 0.364 -1.481 -0.145 -0.539 RESID 150 (A): 2.318 -0.145 0.467 -0.236 -1.757 -0.253 RESID 151 (E): -6.278 -0.435 -0.278 -0.239 -0.909 -0.368 RESID 152 (R): 2.421 0.037 ----- -0.733 0.428 0.182 RESID 153 (P): ----- 0.082 0.752 -0.886 -1.188 ----- RESID 154 (L): 1.827 -0.347 0.465 -1.109 -1.758 0.943 RESID 155 (T): -1.708 -0.189 -1.336 -0.475 -0.282 -0.653 RESID 156 (D): -4.008 -0.072 ----- -1.006 1.024 -0.894 RESID 157 (N): ----- 0.056 0.054 -0.197 0.447 ----- RESID 158 (H): -2.819 0.327 -1.098 -2.244 -0.762 0.008 RESID 159 (R): 0.984 -0.353 0.361 -0.564 -0.017 -0.693 RESID 160 (S): 1.656 0.009 0.180 -1.703 0.655 0.144 RESID 161 (L): -2.847 -0.277 1.709 -0.132 -1.579 -0.404 RESID 162 (A): -0.949 -0.001 2.357 -0.503 -0.116 0.760 RESID 163 (S): 1.732 -0.165 2.101 0.473 -0.797 0.318 RESID 164 (Y): 3.038 -0.114 -0.141 1.550 -0.537 0.041 RESID 165 (G): -1.723 ----- -1.034 -0.825 ----- 0.218 RESID 166 (L): -0.857 -0.077 -0.975 0.953 2.034 -1.296 RESID 167 (K): -2.990 0.201 -1.420 -1.704 2.107 0.543 RESID 168 (D): -3.291 -0.221 -0.134 1.074 1.976 -0.314 RESID 169 (G): 1.858 ----- 0.729 0.014 ----- 0.199 RESID 170 (D): 0.367 -0.171 -0.209 0.867 -0.812 0.020 RESID 171 (V): -2.614 -0.062 2.084 -0.366 -1.324 -0.309 RESID 172 (V): 1.551 -0.187 -0.779 0.260 -0.109 -0.038 RESID 173 (I): 3.388 0.048 0.306 -0.747 -0.845 -0.238 RESID 174 (L): 0.986 -0.007 0.433 -0.116 -0.354 -0.341 RESID 175 (R): -1.332 0.224 0.159 -1.173 1.043 -0.230 DATA CS_STAT_INFO N RMS: 2.518 ppm Count: 77 Average Difference: 0.210 +/- 2.526 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 84 Average Difference: 0.110 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 1.119 ppm Count: 78 Average Difference: -0.547 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 0.923 ppm Count: 81 Average Difference: 0.201 +/- 0.907 ppm DATA CS_STAT_INFO CB RMS: 1.198 ppm Count: 77 Average Difference: 0.354 +/- 1.152 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 77 Average Difference: 0.141 +/- 0.471 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 175.296 0.182 RESID 95 (H): CA 56.175 56.175 55.373 0.802 RESID 95 (H): CB 30.684 30.684 30.437 0.247 RESID 96 (I): N 123.708 123.708 119.475 4.233 RESID 96 (I): HA 3.996 3.996 4.586 -0.590 RESID 96 (I): C 176.138 176.138 175.404 0.734 RESID 96 (I): CA 60.581 60.581 60.533 0.048 RESID 96 (I): CB 38.432 38.432 40.749 -2.317 RESID 96 (I): H 8.059 8.059 8.425 -0.366 RESID 97 (E): N 125.458 125.458 122.431 3.027 RESID 97 (E): HA 4.513 4.513 4.734 -0.221 RESID 97 (E): C 177.116 177.116 176.603 0.513 RESID 97 (E): CA 56.439 56.439 56.813 -0.374 RESID 97 (E): CB 30.017 30.017 31.780 -1.763 RESID 97 (E): H 8.444 8.444 9.227 -0.783 RESID 98 (G): N 110.618 110.618 108.134 2.484 RESID 98 (G): C 174.104 174.104 172.899 1.205 RESID 98 (G): CA 45.110 45.110 44.468 0.642 RESID 98 (G): H 8.382 8.382 7.687 0.695 RESID 99 (R): N 120.507 120.507 123.041 -2.534 RESID 99 (R): HA 4.202 4.202 4.600 -0.398 RESID 99 (R): C 175.895 175.895 175.452 0.443 RESID 99 (R): CA 55.354 55.354 55.646 -0.292 RESID 99 (R): CB 30.396 30.396 30.854 -0.458 RESID 99 (R): H 8.133 8.133 8.395 -0.262 RESID 100 (H): N 119.799 119.799 115.986 3.813 RESID 100 (H): HA 4.867 4.867 4.962 -0.095 RESID 100 (H): C 174.942 174.942 173.413 1.529 RESID 100 (H): CA 55.327 55.327 54.069 1.258 RESID 100 (H): CB 31.634 31.634 31.628 0.006 RESID 100 (H): H 7.957 7.957 8.341 -0.384 RESID 101 (M): N 119.170 119.170 116.587 2.583 RESID 101 (M): HA 4.538 4.538 4.963 -0.425 RESID 101 (M): C 172.869 172.869 173.727 -0.858 RESID 101 (M): CA 54.364 54.364 54.149 0.215 RESID 101 (M): CB 35.740 35.740 36.592 -0.851 RESID 101 (M): H 8.809 8.809 9.066 -0.257 RESID 102 (L): N 125.664 125.664 121.890 3.774 RESID 102 (L): HA 4.917 4.917 5.304 -0.387 RESID 102 (L): C 176.723 176.723 174.477 2.246 RESID 102 (L): CA 53.679 53.679 53.796 -0.117 RESID 102 (L): CB 42.939 42.939 44.894 -1.955 RESID 102 (L): H 9.121 9.121 8.452 0.669 RESID 103 (L): N 125.678 125.678 125.766 -0.088 RESID 103 (L): HA 4.978 4.978 4.920 0.058 RESID 103 (L): C 176.426 176.426 175.862 0.564 RESID 103 (L): CA 52.540 52.540 53.305 -0.765 RESID 103 (L): CB 44.909 44.909 46.121 -1.212 RESID 103 (L): H 8.747 8.747 9.335 -0.588 RESID 104 (T): N 119.440 119.440 117.874 1.566 RESID 104 (T): HA 4.417 4.417 4.854 -0.437 RESID 104 (T): C 171.950 171.950 173.364 -1.414 RESID 104 (T): CA 62.365 62.365 61.953 0.412 RESID 104 (T): CB 69.608 69.608 70.120 -0.512 RESID 104 (T): H 8.416 8.416 8.954 -0.538 RESID 105 (V): N 127.426 127.426 124.512 2.914 RESID 105 (V): HA 4.559 4.559 4.771 -0.212 RESID 105 (V): C 174.685 174.685 173.457 1.228 RESID 105 (V): CA 60.031 60.031 60.697 -0.666 RESID 105 (V): CB 31.897 31.897 33.884 -1.987 RESID 105 (V): H 8.956 8.956 9.054 -0.098 RESID 106 (Y): N 127.513 127.513 129.330 -1.817 RESID 106 (Y): HA 4.801 4.801 4.871 -0.070 RESID 106 (Y): C 174.460 174.460 173.849 0.611 RESID 106 (Y): CA 55.620 55.620 56.255 -0.635 RESID 106 (Y): CB 38.878 38.878 40.343 -1.466 RESID 106 (Y): H 8.693 8.693 9.327 -0.634 RESID 107 (C): N 124.214 124.214 128.135 -3.921 RESID 107 (C): HA 5.482 5.482 4.998 0.484 RESID 107 (C): C 174.009 174.009 173.170 0.839 RESID 107 (C): CA 56.129 56.129 56.771 -0.642 RESID 107 (C): CB 28.919 28.919 29.396 -0.477 RESID 107 (C): H 8.931 8.931 9.066 -0.135 RESID 108 (V): N 127.025 127.025 129.878 -2.853 RESID 108 (V): HA 4.487 4.487 4.466 0.021 RESID 108 (V): C 176.608 176.608 174.891 1.717 RESID 108 (V): CA 61.041 61.041 61.511 -0.470 RESID 108 (V): CB 33.145 33.145 33.935 -0.790 RESID 108 (V): H 8.619 8.619 9.258 -0.639 RESID 109 (R): N 124.574 124.574 125.720 -1.146 RESID 109 (R): HA 4.353 4.353 4.818 -0.465 RESID 109 (R): C 178.919 178.919 177.492 1.427 RESID 109 (R): CA 56.248 56.248 54.651 1.597 RESID 109 (R): CB 31.000 31.000 33.098 -2.098 RESID 109 (R): H 8.626 8.626 8.815 -0.189 RESID 110 (R): N 121.981 121.981 123.458 -1.477 RESID 110 (R): HA 3.975 3.975 4.104 -0.129 RESID 110 (R): C 176.883 176.883 177.116 -0.233 RESID 110 (R): CA 58.415 58.415 58.922 -0.507 RESID 110 (R): CB 29.350 29.350 30.140 -0.789 RESID 110 (R): H 8.600 8.600 8.780 -0.180 RESID 111 (D): N 115.829 115.829 118.338 -2.509 RESID 111 (D): HA 4.328 4.328 4.669 -0.341 RESID 111 (D): C 176.670 176.670 175.963 0.707 RESID 111 (D): CA 53.132 53.132 53.091 0.041 RESID 111 (D): CB 39.193 39.193 40.068 -0.875 RESID 111 (D): H 7.618 7.618 8.129 -0.511 RESID 112 (L): N 113.260 113.260 117.753 -4.493 RESID 112 (L): HA 3.784 3.784 4.033 -0.249 RESID 112 (L): C 177.162 177.162 176.155 1.007 RESID 112 (L): CA 56.737 56.737 55.812 0.924 RESID 112 (L): CB 38.223 38.223 39.598 -1.375 RESID 112 (L): H 8.031 8.031 7.624 0.407 RESID 113 (S): N 116.989 116.989 113.198 3.791 RESID 113 (S): HA 4.267 4.267 4.430 -0.163 RESID 113 (S): C 173.074 173.074 174.775 -1.701 RESID 113 (S): CA 58.927 58.927 58.218 0.709 RESID 113 (S): CB 63.590 63.590 62.868 0.722 RESID 113 (S): H 8.226 8.226 8.214 0.012 RESID 114 (E): N 118.423 118.423 119.876 -1.453 RESID 114 (E): HA 5.445 5.445 4.663 0.782 RESID 114 (E): C 176.914 176.914 175.232 1.682 RESID 114 (E): CA 54.456 54.456 55.583 -1.127 RESID 114 (E): CB 33.419 33.419 30.744 2.675 RESID 114 (E): H 8.278 8.278 7.659 0.619 RESID 115 (V): N 120.536 120.536 121.562 -1.026 RESID 115 (V): HA 4.476 4.476 4.254 0.222 RESID 115 (V): C 173.316 173.316 173.219 0.097 RESID 115 (V): CA 60.669 60.669 61.048 -0.379 RESID 115 (V): CB 35.186 35.186 36.050 -0.864 RESID 115 (V): H 8.591 8.591 8.413 0.178 RESID 116 (T): N 120.039 120.039 119.393 0.646 RESID 116 (T): HA 5.472 5.472 5.102 0.370 RESID 116 (T): C 173.805 173.805 173.129 0.676 RESID 116 (T): CA 59.714 59.714 59.975 -0.261 RESID 116 (T): CB 70.772 70.772 69.831 0.941 RESID 116 (T): H 8.286 8.286 7.898 0.388 RESID 117 (F): N 121.867 121.867 123.097 -1.230 RESID 117 (F): HA 4.894 4.894 5.001 -0.107 RESID 117 (F): C 172.895 172.895 173.062 -0.167 RESID 117 (F): CA 55.477 55.477 55.812 -0.334 RESID 117 (F): CB 40.117 40.117 41.503 -1.386 RESID 117 (F): H 8.370 8.370 8.639 -0.269 RESID 118 (S): N 114.737 114.737 115.599 -0.862 RESID 118 (S): HA 5.466 5.466 5.327 0.139 RESID 118 (S): C 173.624 173.624 173.533 0.091 RESID 118 (S): CA 56.619 56.619 56.907 -0.288 RESID 118 (S): CB 65.014 65.014 65.416 -0.402 RESID 118 (S): H 8.637 8.637 8.456 0.181 RESID 119 (L): N 123.080 123.080 123.274 -0.194 RESID 119 (L): HA 4.697 4.697 4.691 0.006 RESID 119 (L): C 174.640 174.640 175.170 -0.530 RESID 119 (L): CA 53.535 53.535 54.244 -0.709 RESID 119 (L): CB 46.771 46.771 45.737 1.034 RESID 119 (L): H 9.007 9.007 9.076 -0.069 RESID 120 (Q): N 123.739 123.739 123.136 0.603 RESID 120 (Q): HA 5.006 5.006 5.123 -0.117 RESID 120 (Q): C 175.709 175.709 174.609 1.100 RESID 120 (Q): CA 54.483 54.483 54.646 -0.163 RESID 120 (Q): CB 29.297 29.297 30.156 -0.859 RESID 120 (Q): H 8.479 8.479 8.423 0.056 RESID 121 (V): N 118.873 118.873 121.346 -2.473 RESID 121 (V): HA 4.382 4.382 4.230 0.152 RESID 121 (V): C 173.572 173.572 173.586 -0.014 RESID 121 (V): CA 58.134 58.134 59.226 -1.092 RESID 121 (V): CB 35.283 35.283 34.711 0.572 RESID 121 (V): H 8.846 8.846 8.768 0.078 RESID 122 (D): N 121.269 121.269 120.528 0.741 RESID 122 (D): HA 4.466 4.466 4.823 -0.357 RESID 122 (D): C 176.911 176.911 177.600 -0.689 RESID 122 (D): CA 52.878 52.878 53.655 -0.777 RESID 122 (D): CB 41.943 41.943 43.126 -1.183 RESID 122 (D): H 6.289 6.289 8.493 -2.204 RESID 123 (A): N 126.066 126.066 124.804 1.262 RESID 123 (A): HA 3.777 3.777 4.084 -0.307 RESID 123 (A): C 177.018 177.018 177.998 -0.980 RESID 123 (A): CA 54.607 54.607 54.815 -0.208 RESID 123 (A): CB 18.923 18.923 19.191 -0.268 RESID 123 (A): H 8.468 8.468 8.782 -0.314 RESID 124 (D): N 112.700 112.700 116.463 -3.763 RESID 124 (D): HA 4.662 4.662 4.730 -0.068 RESID 124 (D): C 177.275 177.275 175.627 1.648 RESID 124 (D): CA 53.813 53.813 53.059 0.754 RESID 124 (D): CB 40.198 40.198 40.899 -0.701 RESID 124 (D): H 8.342 8.342 8.260 0.082 RESID 125 (F): N 121.605 121.605 120.991 0.614 RESID 125 (F): HA 4.511 4.511 4.370 0.141 RESID 125 (F): C 176.641 176.641 174.714 1.927 RESID 125 (F): CA 56.208 56.208 58.848 -2.640 RESID 125 (F): CB 38.709 38.709 40.274 -1.565 RESID 125 (F): H 7.806 7.806 7.398 0.408 RESID 126 (E): N 120.745 120.745 126.385 -5.640 RESID 126 (E): HA 4.217 4.217 4.370 -0.153 RESID 126 (E): C 179.341 179.341 177.464 1.877 RESID 126 (E): CA 55.994 55.994 56.907 -0.913 RESID 126 (E): CB 30.893 30.893 30.749 0.144 RESID 126 (E): H 8.452 8.452 8.267 0.185 RESID 127 (L): N 123.653 123.653 124.868 -1.215 RESID 127 (L): HA 4.004 4.004 4.178 -0.174 RESID 127 (L): C 179.438 179.438 178.250 1.188 RESID 127 (L): CA 58.474 58.474 58.446 0.028 RESID 127 (L): CB 43.065 43.065 42.189 0.876 RESID 127 (L): H 8.395 8.395 8.727 -0.332 RESID 128 (H): N 116.073 116.073 117.638 -1.565 RESID 128 (H): HA 4.001 4.001 4.257 -0.256 RESID 128 (H): C 177.697 177.697 177.392 0.305 RESID 128 (H): CA 59.863 59.863 59.505 0.358 RESID 128 (H): CB 29.995 29.995 29.195 0.800 RESID 128 (H): H 8.911 8.911 8.160 0.751 RESID 129 (N): N 118.835 118.835 117.280 1.555 RESID 129 (N): HA 4.298 4.298 4.196 0.102 RESID 129 (N): C 177.857 177.857 177.164 0.693 RESID 129 (N): CA 55.210 55.210 54.356 0.854 RESID 129 (N): CB 38.223 38.223 37.931 0.292 RESID 129 (N): H 6.621 6.621 7.203 -0.582 RESID 130 (F): N 121.265 121.265 122.362 -1.097 RESID 130 (F): HA 4.265 4.265 4.386 -0.121 RESID 130 (F): C 177.165 177.165 176.883 0.282 RESID 130 (F): CA 61.025 61.025 61.929 -0.904 RESID 130 (F): CB 39.731 39.731 39.329 0.402 RESID 130 (F): H 7.787 7.787 8.787 -1.000 RESID 131 (R): N 119.461 119.461 118.827 0.634 RESID 131 (R): HA 3.468 3.468 4.031 -0.563 RESID 131 (R): C 178.925 178.925 178.588 0.337 RESID 131 (R): CA 59.998 59.998 58.307 1.691 RESID 131 (R): CB 30.125 30.125 29.001 1.124 RESID 131 (R): H 8.896 8.896 8.841 0.055 RESID 132 (A): N 121.581 121.581 123.043 -1.462 RESID 132 (A): HA 4.075 4.075 4.161 -0.086 RESID 132 (A): C 180.711 180.711 179.164 1.547 RESID 132 (A): CA 54.921 54.921 54.547 0.374 RESID 132 (A): CB 17.632 17.632 18.448 -0.816 RESID 132 (A): H 7.396 7.396 7.479 -0.083 RESID 133 (L): N 119.857 119.857 119.505 0.352 RESID 133 (L): HA 4.048 4.048 4.067 -0.019 RESID 133 (L): C 179.789 179.789 178.547 1.242 RESID 133 (L): CA 57.419 57.419 58.226 -0.807 RESID 133 (L): CB 42.038 42.038 41.633 0.405 RESID 133 (L): H 7.583 7.583 8.182 -0.599 RESID 134 (C): N 115.570 115.570 117.032 -1.462 RESID 134 (C): HA 3.823 3.823 4.173 -0.350 RESID 134 (C): C 178.409 178.409 176.768 1.641 RESID 134 (C): CA 64.044 64.044 61.312 2.732 RESID 134 (C): CB 26.908 26.908 26.497 0.411 RESID 134 (C): H 7.861 7.861 8.179 -0.318 RESID 135 (E): N 124.038 124.038 123.047 0.991 RESID 135 (E): HA 3.934 3.934 4.029 -0.095 RESID 135 (E): C 178.661 178.661 178.537 0.124 RESID 135 (E): CA 58.914 58.914 59.279 -0.365 RESID 135 (E): CB 29.255 29.255 29.479 -0.224 RESID 135 (E): H 7.791 7.791 7.648 0.143 RESID 136 (L): N 120.552 120.552 120.273 0.279 RESID 136 (L): HA 3.857 3.857 3.956 -0.099 RESID 136 (L): C 179.347 179.347 178.722 0.625 RESID 136 (L): CA 57.596 57.596 57.899 -0.303 RESID 136 (L): CB 41.456 41.456 41.888 -0.432 RESID 136 (L): H 7.440 7.440 7.645 -0.205 RESID 137 (E): N 114.580 114.580 117.046 -2.466 RESID 137 (E): HA 3.811 3.811 3.802 0.009 RESID 137 (E): C 177.943 177.943 178.416 -0.473 RESID 137 (E): CA 56.935 56.935 58.086 -1.151 RESID 137 (E): CB 29.097 29.097 28.822 0.275 RESID 137 (E): H 7.363 7.363 7.602 -0.239 RESID 138 (S): N 110.577 110.577 113.357 -2.780 RESID 138 (S): HA 4.103 4.103 4.334 -0.231 RESID 138 (S): C 175.808 175.808 175.566 0.242 RESID 138 (S): CA 59.314 59.314 59.977 -0.663 RESID 138 (S): CB 66.341 66.341 64.149 2.192 RESID 138 (S): H 7.731 7.731 8.042 -0.311 RESID 139 (G): N 112.370 112.370 109.645 2.725 RESID 139 (G): C 174.111 174.111 173.958 0.153 RESID 139 (G): CA 45.527 45.527 45.907 -0.380 RESID 139 (G): H 7.997 7.997 8.088 -0.091 RESID 140 (I): N 123.665 123.665 115.046 8.619 RESID 140 (I): HA 4.147 4.147 4.705 -0.558 RESID 140 (I): CA 58.157 58.157 57.519 0.638 RESID 140 (I): CB 38.769 38.769 39.831 -1.062 RESID 140 (I): H 8.039 8.039 7.238 0.801 RESID 141 (P): HA 4.039 4.039 4.538 -0.499 RESID 141 (P): C 178.482 178.482 177.121 1.361 RESID 141 (P): CA 62.804 62.804 62.560 0.244 RESID 141 (P): CB 31.975 31.975 31.883 0.092 RESID 142 (A): N 128.827 128.827 129.372 -0.545 RESID 142 (A): HA 4.058 4.058 4.012 0.046 RESID 142 (A): C 180.067 180.067 178.946 1.121 RESID 142 (A): CA 53.983 53.983 54.507 -0.524 RESID 142 (A): CB 18.781 18.781 18.558 0.223 RESID 142 (A): H 9.166 9.166 9.431 -0.265 RESID 143 (A): N 118.038 118.038 120.879 -2.841 RESID 143 (A): HA 4.079 4.079 4.088 -0.009 RESID 143 (A): C 178.775 178.775 178.290 0.485 RESID 143 (A): CA 54.036 54.036 54.337 -0.301 RESID 143 (A): CB 18.655 18.655 18.792 -0.137 RESID 143 (A): H 8.494 8.494 8.558 -0.064 RESID 144 (E): N 114.118 114.118 115.967 -1.849 RESID 144 (E): HA 4.397 4.397 4.483 -0.086 RESID 144 (E): C 176.061 176.061 176.255 -0.194 RESID 144 (E): CA 54.972 54.972 55.639 -0.667 RESID 144 (E): CB 30.716 30.716 29.877 0.839 RESID 144 (E): H 7.722 7.722 8.042 -0.320 RESID 145 (S): N 113.079 113.079 114.721 -1.642 RESID 145 (S): HA 4.591 4.591 4.679 -0.088 RESID 145 (S): C 173.880 173.880 172.772 1.108 RESID 145 (S): CA 57.641 57.641 56.801 0.840 RESID 145 (S): CB 64.948 64.948 65.196 -0.248 RESID 145 (S): H 7.335 7.335 7.652 -0.317 RESID 146 (Q): N 121.084 121.084 120.187 0.897 RESID 146 (Q): HA 4.507 4.507 4.656 -0.149 RESID 146 (Q): C 174.580 174.580 173.544 1.036 RESID 146 (Q): CA 54.282 54.282 54.879 -0.597 RESID 146 (Q): CB 31.119 31.119 32.958 -1.839 RESID 146 (Q): H 8.729 8.729 8.258 0.471 RESID 147 (I): N 125.168 125.168 125.291 -0.123 RESID 147 (I): HA 4.896 4.896 5.095 -0.199 RESID 147 (I): C 175.032 175.032 173.704 1.328 RESID 147 (I): CA 59.471 59.471 59.366 0.105 RESID 147 (I): CB 38.420 38.420 40.994 -2.574 RESID 147 (I): H 8.883 8.883 8.652 0.231 RESID 148 (V): N 128.681 128.681 128.535 0.146 RESID 148 (V): HA 4.450 4.450 4.900 -0.450 RESID 148 (V): C 174.563 174.563 173.574 0.989 RESID 148 (V): CA 60.788 60.788 60.706 0.082 RESID 148 (V): CB 34.290 34.290 35.451 -1.161 RESID 148 (V): H 9.540 9.540 9.043 0.497 RESID 149 (Y): N 126.782 126.782 126.779 0.003 RESID 149 (Y): HA 4.954 4.954 4.957 -0.003 RESID 149 (Y): C 174.821 174.821 174.504 0.317 RESID 149 (Y): CA 55.326 55.326 56.649 -1.323 RESID 149 (Y): CB 41.734 41.734 42.578 -0.844 RESID 149 (Y): H 8.531 8.531 9.082 -0.551 RESID 150 (A): N 133.938 133.938 130.201 3.737 RESID 150 (A): HA 3.566 3.566 3.552 0.014 RESID 150 (A): C 176.721 176.721 176.093 0.628 RESID 150 (A): CA 52.615 52.615 52.603 0.012 RESID 150 (A): CB 15.629 15.629 17.095 -1.466 RESID 150 (A): H 8.859 8.859 8.948 -0.089 RESID 151 (E): N 106.551 106.551 112.469 -5.918 RESID 151 (E): HA 3.427 3.427 3.768 -0.341 RESID 151 (E): C 175.774 175.774 175.959 -0.185 RESID 151 (E): CA 57.574 57.574 57.627 -0.053 RESID 151 (E): CB 27.549 27.549 28.105 -0.556 RESID 151 (E): H 8.234 8.234 8.693 -0.459 RESID 152 (R): N 122.088 122.088 118.561 3.527 RESID 152 (R): HA 4.861 4.861 4.862 -0.001 RESID 152 (R): CA 52.541 52.541 53.018 -0.477 RESID 152 (R): CB 31.736 31.736 32.295 -0.559 RESID 152 (R): H 7.940 7.940 7.775 0.165 RESID 153 (P): HA 4.828 4.828 4.714 0.114 RESID 153 (P): C 177.060 177.060 176.338 0.722 RESID 153 (P): CA 61.661 61.661 62.573 -0.912 RESID 153 (P): CB 31.416 31.416 32.594 -1.178 RESID 154 (L): N 125.156 125.156 125.222 -0.066 RESID 154 (L): HA 4.281 4.281 4.370 -0.089 RESID 154 (L): C 177.761 177.761 177.074 0.687 RESID 154 (L): CA 53.544 53.544 54.318 -0.774 RESID 154 (L): CB 39.677 39.677 40.530 -0.853 RESID 154 (L): H 8.886 8.886 8.514 0.372 RESID 155 (T): N 111.734 111.734 114.242 -2.508 RESID 155 (T): HA 4.334 4.334 4.474 -0.140 RESID 155 (T): C 174.355 174.355 175.506 -1.151 RESID 155 (T): CA 61.826 61.826 62.802 -0.976 RESID 155 (T): CB 69.814 69.814 70.265 -0.451 RESID 155 (T): H 8.000 8.000 8.076 -0.076 RESID 156 (D): N 121.645 121.645 126.174 -4.529 RESID 156 (D): HA 4.881 4.881 4.841 0.040 RESID 156 (D): CA 52.666 52.666 53.771 -1.105 RESID 156 (D): CB 40.535 40.535 39.705 0.830 RESID 156 (D): H 7.662 7.662 8.078 -0.416 RESID 157 (N): HA 4.585 4.585 4.456 0.129 RESID 157 (N): C 176.048 176.048 175.346 0.702 RESID 157 (N): CA 54.889 54.889 55.072 -0.183 RESID 157 (N): CB 38.879 38.879 38.578 0.301 RESID 158 (H): N 116.116 116.116 116.438 -0.322 RESID 158 (H): HA 4.910 4.910 4.699 0.211 RESID 158 (H): C 174.432 174.432 175.482 -1.050 RESID 158 (H): CA 55.464 55.464 57.016 -1.552 RESID 158 (H): CB 28.919 28.919 29.125 -0.206 RESID 158 (H): H 8.422 8.422 7.721 0.701 RESID 159 (R): N 120.591 120.591 120.332 0.259 RESID 159 (R): HA 4.292 4.292 4.502 -0.210 RESID 159 (R): C 176.068 176.068 175.733 0.335 RESID 159 (R): CA 54.829 54.829 55.598 -0.769 RESID 159 (R): CB 31.660 31.660 31.772 -0.112 RESID 159 (R): H 7.092 7.092 7.613 -0.521 RESID 160 (S): N 118.074 118.074 115.902 2.172 RESID 160 (S): HA 4.947 4.947 4.938 0.009 RESID 160 (S): C 176.459 176.459 175.818 0.641 RESID 160 (S): CA 56.232 56.232 57.301 -1.069 RESID 160 (S): CB 65.085 65.085 65.114 -0.029 RESID 160 (S): H 8.658 8.658 8.407 0.251 RESID 161 (L): N 119.816 119.816 120.987 -1.171 RESID 161 (L): HA 3.948 3.948 4.121 -0.173 RESID 161 (L): C 180.140 180.140 178.867 1.273 RESID 161 (L): CA 58.003 58.003 57.964 0.039 RESID 161 (L): CB 39.545 39.545 41.285 -1.740 RESID 161 (L): H 8.404 8.404 8.667 -0.263 RESID 162 (A): N 119.775 119.775 121.081 -1.306 RESID 162 (A): HA 4.034 4.034 4.006 0.028 RESID 162 (A): C 182.331 182.331 179.158 3.173 RESID 162 (A): CA 54.506 54.506 54.887 -0.381 RESID 162 (A): CB 17.924 17.924 18.224 -0.300 RESID 162 (A): H 8.637 8.637 8.287 0.350 RESID 163 (S): N 116.587 116.587 113.580 3.007 RESID 163 (S): HA 4.076 4.076 4.207 -0.131 RESID 163 (S): C 177.404 177.404 175.738 1.666 RESID 163 (S): CA 60.665 60.665 61.368 -0.703 RESID 163 (S): CB 62.215 62.215 63.096 -0.881 RESID 163 (S): H 8.140 8.140 7.740 0.400 RESID 164 (Y): N 120.891 120.891 118.167 2.724 RESID 164 (Y): HA 4.465 4.465 4.549 -0.084 RESID 164 (Y): C 175.911 175.911 176.319 -0.408 RESID 164 (Y): CA 59.970 59.970 58.212 1.758 RESID 164 (Y): CB 39.150 39.150 39.164 -0.014 RESID 164 (Y): H 7.635 7.635 7.649 -0.014 RESID 165 (G): N 106.365 106.365 107.679 -1.314 RESID 165 (G): C 173.834 173.834 174.789 -0.955 RESID 165 (G): CA 44.773 44.773 45.121 -0.348 RESID 165 (G): H 7.868 7.868 7.606 0.262 RESID 166 (L): N 119.882 119.882 121.484 -1.602 RESID 166 (L): HA 3.905 3.905 4.058 -0.153 RESID 166 (L): C 175.688 175.688 177.111 -1.423 RESID 166 (L): CA 55.780 55.780 54.632 1.148 RESID 166 (L): CB 42.281 42.281 39.235 3.046 RESID 166 (L): H 6.595 6.595 7.866 -1.271 RESID 167 (K): N 119.566 119.566 123.942 -4.376 RESID 167 (K): HA 4.447 4.447 4.338 0.109 RESID 167 (K): C 174.800 174.800 175.955 -1.155 RESID 167 (K): CA 53.843 53.843 55.429 -1.586 RESID 167 (K): CB 35.493 35.493 33.779 1.714 RESID 167 (K): H 8.570 8.570 8.395 0.175 RESID 168 (D): N 116.485 116.485 119.755 -3.270 RESID 168 (D): HA 4.140 4.140 4.388 -0.248 RESID 168 (D): C 177.544 177.544 177.718 -0.174 RESID 168 (D): CA 56.207 56.207 55.215 0.992 RESID 168 (D): CB 42.007 42.007 40.130 1.877 RESID 168 (D): H 8.054 8.054 8.377 -0.323 RESID 169 (G): N 114.942 114.942 113.272 1.670 RESID 169 (G): C 175.186 175.186 174.790 0.396 RESID 169 (G): CA 44.889 44.889 44.831 0.058 RESID 169 (G): H 9.146 9.146 8.823 0.323 RESID 170 (D): N 122.110 122.110 123.067 -0.957 RESID 170 (D): HA 4.731 4.731 4.732 -0.001 RESID 170 (D): C 174.550 174.550 175.124 -0.574 RESID 170 (D): CA 54.913 54.913 55.430 -0.517 RESID 170 (D): CB 42.308 42.308 42.150 0.158 RESID 170 (D): H 8.001 8.001 7.998 0.003 RESID 171 (V): N 117.379 117.379 121.297 -3.918 RESID 171 (V): HA 5.072 5.072 4.857 0.215 RESID 171 (V): C 176.316 176.316 175.762 0.554 RESID 171 (V): CA 59.735 59.735 61.471 -1.736 RESID 171 (V): CB 34.001 34.001 33.425 0.576 RESID 171 (V): H 7.962 7.962 8.467 -0.505 RESID 172 (V): N 122.434 122.434 126.365 -3.931 RESID 172 (V): HA 4.660 4.660 4.692 -0.032 RESID 172 (V): C 173.454 173.454 174.809 -1.355 RESID 172 (V): CA 59.462 59.462 60.886 -1.425 RESID 172 (V): CB 34.809 34.809 34.727 0.082 RESID 172 (V): H 8.931 8.931 9.036 -0.105 RESID 173 (I): N 124.245 124.245 125.092 -0.847 RESID 173 (I): HA 5.041 5.041 4.970 0.071 RESID 173 (I): C 174.643 174.643 174.676 -0.033 RESID 173 (I): CA 59.098 59.098 59.872 -0.774 RESID 173 (I): CB 39.799 39.799 40.134 -0.335 RESID 173 (I): H 8.647 8.647 9.205 -0.558 RESID 174 (L): N 129.949 129.949 128.518 1.431 RESID 174 (L): HA 5.218 5.218 5.136 0.082 RESID 174 (L): C 175.100 175.100 175.219 -0.119 RESID 174 (L): CA 53.187 53.187 53.512 -0.325 RESID 174 (L): CB 45.157 45.157 45.199 -0.042 RESID 174 (L): H 8.906 8.906 9.240 -0.334 RESID 175 (R): N 124.110 124.110 123.741 0.369 RESID 175 (R): HA 5.037 5.037 5.026 0.011 RESID 175 (R): C 174.849 174.849 174.965 -0.116 RESID 175 (R): CA 54.087 54.087 55.175 -1.088 RESID 175 (R): CB 32.882 32.882 32.361 0.521 RESID 175 (R): H 8.995 8.995 9.308 -0.313 N HA C CA CB H RESID 96 (I): 4.233 -0.590 0.734 0.048 -2.317 -0.366 RESID 97 (E): 3.027 -0.221 0.513 -0.374 -1.763 -0.783 RESID 98 (G): 2.484 ----- 1.205 0.642 ----- 0.695 RESID 99 (R): -2.534 -0.398 0.443 -0.292 -0.458 -0.262 RESID 100 (H): 3.813 -0.095 1.529 1.258 0.006 -0.384 RESID 101 (M): 2.583 -0.425 -0.858 0.215 -0.851 -0.257 RESID 102 (L): 3.774 -0.387 2.246 -0.117 -1.955 0.669 RESID 103 (L): -0.088 0.058 0.564 -0.765 -1.212 -0.588 RESID 104 (T): 1.566 -0.437 -1.414 0.412 -0.512 -0.538 RESID 105 (V): 2.914 -0.212 1.228 -0.666 -1.987 -0.098 RESID 106 (Y): -1.817 -0.070 0.611 -0.635 -1.466 -0.634 RESID 107 (C): -3.921 0.484 0.839 -0.642 -0.477 -0.135 RESID 108 (V): -2.853 0.021 1.717 -0.470 -0.790 -0.639 RESID 109 (R): -1.146 -0.465 1.427 1.597 -2.098 -0.189 RESID 110 (R): -1.477 -0.129 -0.233 -0.507 -0.789 -0.180 RESID 111 (D): -2.509 -0.341 0.707 0.041 -0.875 -0.511 RESID 112 (L): -4.493 -0.249 1.007 0.924 -1.375 0.407 RESID 113 (S): 3.791 -0.163 -1.701 0.709 0.722 0.012 RESID 114 (E): -1.453 0.782 1.682 -1.127 2.675 0.619 RESID 115 (V): -1.026 0.222 0.097 -0.379 -0.864 0.178 RESID 116 (T): 0.646 0.370 0.676 -0.261 0.941 0.388 RESID 117 (F): -1.230 -0.107 -0.167 -0.334 -1.386 -0.269 RESID 118 (S): -0.862 0.139 0.091 -0.288 -0.402 0.181 RESID 119 (L): -0.194 0.006 -0.530 -0.709 1.034 -0.069 RESID 120 (Q): 0.603 -0.117 1.100 -0.163 -0.859 0.056 RESID 121 (V): -2.473 0.152 -0.014 -1.092 0.572 0.078 RESID 122 (D): 0.741 -0.357 -0.689 -0.777 -1.183 -2.204 RESID 123 (A): 1.262 -0.307 -0.980 -0.208 -0.268 -0.314 RESID 124 (D): -3.763 -0.068 1.648 0.754 -0.701 0.082 RESID 125 (F): 0.614 0.141 1.927 -2.640 -1.565 0.408 RESID 126 (E): -5.640 -0.153 1.877 -0.913 0.144 0.185 RESID 127 (L): -1.215 -0.174 1.188 0.028 0.876 -0.332 RESID 128 (H): -1.565 -0.256 0.305 0.358 0.800 0.751 RESID 129 (N): 1.555 0.102 0.693 0.854 0.292 -0.582 RESID 130 (F): -1.097 -0.121 0.282 -0.904 0.402 -1.000 RESID 131 (R): 0.634 -0.563 0.337 1.691 1.124 0.055 RESID 132 (A): -1.462 -0.086 1.547 0.374 -0.816 -0.083 RESID 133 (L): 0.352 -0.019 1.242 -0.807 0.405 -0.599 RESID 134 (C): -1.462 -0.350 1.641 2.732 0.411 -0.318 RESID 135 (E): 0.991 -0.095 0.124 -0.365 -0.224 0.143 RESID 136 (L): 0.279 -0.099 0.625 -0.303 -0.432 -0.205 RESID 137 (E): -2.466 0.009 -0.473 -1.151 0.275 -0.239 RESID 138 (S): -2.780 -0.231 0.242 -0.663 2.192 -0.311 RESID 139 (G): 2.725 ----- 0.153 -0.380 ----- -0.091 RESID 140 (I): 8.619 -0.558 ----- 0.638 -1.062 0.801 RESID 141 (P): ----- -0.499 1.361 0.244 0.092 ----- RESID 142 (A): -0.545 0.046 1.121 -0.524 0.223 -0.265 RESID 143 (A): -2.841 -0.009 0.485 -0.301 -0.137 -0.064 RESID 144 (E): -1.849 -0.086 -0.194 -0.667 0.839 -0.320 RESID 145 (S): -1.642 -0.088 1.108 0.840 -0.248 -0.317 RESID 146 (Q): 0.897 -0.149 1.036 -0.597 -1.839 0.471 RESID 147 (I): -0.123 -0.199 1.328 0.105 -2.574 0.231 RESID 148 (V): 0.146 -0.450 0.989 0.082 -1.161 0.497 RESID 149 (Y): 0.003 -0.003 0.317 -1.323 -0.844 -0.551 RESID 150 (A): 3.737 0.014 0.628 0.012 -1.466 -0.089 RESID 151 (E): -5.918 -0.341 -0.185 -0.053 -0.556 -0.459 RESID 152 (R): 3.527 -0.001 ----- -0.477 -0.559 0.165 RESID 153 (P): ----- 0.114 0.722 -0.912 -1.178 ----- RESID 154 (L): -0.066 -0.089 0.687 -0.774 -0.853 0.372 RESID 155 (T): -2.508 -0.140 -1.151 -0.976 -0.451 -0.076 RESID 156 (D): -4.529 0.040 ----- -1.105 0.830 -0.416 RESID 157 (N): ----- 0.129 0.702 -0.183 0.301 ----- RESID 158 (H): -0.322 0.211 -1.050 -1.552 -0.206 0.701 RESID 159 (R): 0.259 -0.210 0.335 -0.769 -0.112 -0.521 RESID 160 (S): 2.172 0.009 0.641 -1.069 -0.029 0.251 RESID 161 (L): -1.171 -0.173 1.273 0.039 -1.740 -0.263 RESID 162 (A): -1.306 0.028 3.173 -0.381 -0.300 0.350 RESID 163 (S): 3.007 -0.131 1.666 -0.703 -0.881 0.400 RESID 164 (Y): 2.724 -0.084 -0.408 1.758 -0.014 -0.014 RESID 165 (G): -1.314 ----- -0.955 -0.348 ----- 0.262 RESID 166 (L): -1.602 -0.153 -1.423 1.148 3.046 -1.271 RESID 167 (K): -4.376 0.109 -1.155 -1.586 1.714 0.175 RESID 168 (D): -3.270 -0.248 -0.174 0.992 1.877 -0.323 RESID 169 (G): 1.670 ----- 0.396 0.058 ----- 0.323 RESID 170 (D): -0.957 -0.001 -0.574 -0.517 0.158 0.003 RESID 171 (V): -3.918 0.215 0.554 -1.736 0.576 -0.505 RESID 172 (V): -3.931 -0.032 -1.355 -1.425 0.082 -0.105 RESID 173 (I): -0.847 0.071 -0.033 -0.774 -0.335 -0.558 RESID 174 (L): 1.431 0.082 -0.119 -0.325 -0.042 -0.334 RESID 175 (R): 0.369 0.011 -0.116 -1.088 0.521 -0.313 DATA CS_STAT_INFO N RMS: 2.615 ppm Count: 77 Average Difference: 0.330 +/- 2.611 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 84 Average Difference: 0.066 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 1.048 ppm Count: 78 Average Difference: -0.449 +/- 0.953 ppm DATA CS_STAT_INFO CA RMS: 0.893 ppm Count: 81 Average Difference: 0.231 +/- 0.868 ppm DATA CS_STAT_INFO CB RMS: 1.122 ppm Count: 77 Average Difference: 0.271 +/- 1.096 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 77 Average Difference: 0.117 +/- 0.482 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 175.331 0.147 RESID 95 (H): CA 56.175 56.175 57.005 -0.830 RESID 95 (H): CB 30.684 30.684 29.639 1.046 RESID 96 (I): N 123.708 123.708 120.883 2.825 RESID 96 (I): HA 3.996 3.996 4.517 -0.521 RESID 96 (I): C 176.138 176.138 175.963 0.175 RESID 96 (I): CA 60.581 60.581 60.568 0.013 RESID 96 (I): CB 38.432 38.432 38.876 -0.444 RESID 96 (I): H 8.059 8.059 8.149 -0.090 RESID 97 (E): N 125.458 125.458 122.865 2.593 RESID 97 (E): HA 4.513 4.513 4.256 0.257 RESID 97 (E): C 177.116 177.116 176.505 0.611 RESID 97 (E): CA 56.439 56.439 56.042 0.397 RESID 97 (E): CB 30.017 30.017 30.249 -0.232 RESID 97 (E): H 8.444 8.444 7.482 0.962 RESID 98 (G): N 110.618 110.618 109.058 1.560 RESID 98 (G): C 174.104 174.104 173.830 0.274 RESID 98 (G): CA 45.110 45.110 44.923 0.187 RESID 98 (G): H 8.382 8.382 8.541 -0.159 RESID 99 (R): N 120.507 120.507 121.492 -0.985 RESID 99 (R): HA 4.202 4.202 4.396 -0.194 RESID 99 (R): C 175.895 175.895 175.585 0.310 RESID 99 (R): CA 55.354 55.354 56.749 -1.395 RESID 99 (R): CB 30.396 30.396 31.000 -0.604 RESID 99 (R): H 8.133 8.133 8.568 -0.435 RESID 100 (H): N 119.799 119.799 116.939 2.860 RESID 100 (H): HA 4.867 4.867 4.942 -0.075 RESID 100 (H): C 174.942 174.942 172.727 2.215 RESID 100 (H): CA 55.327 55.327 55.037 0.290 RESID 100 (H): CB 31.634 31.634 31.517 0.117 RESID 100 (H): H 7.957 7.957 7.968 -0.011 RESID 101 (M): N 119.170 119.170 115.253 3.917 RESID 101 (M): HA 4.538 4.538 4.872 -0.334 RESID 101 (M): C 172.869 172.869 173.448 -0.579 RESID 101 (M): CA 54.364 54.364 54.705 -0.341 RESID 101 (M): CB 35.740 35.740 36.677 -0.937 RESID 101 (M): H 8.809 8.809 9.332 -0.523 RESID 102 (L): N 125.664 125.664 121.993 3.671 RESID 102 (L): HA 4.917 4.917 5.409 -0.492 RESID 102 (L): C 176.723 176.723 174.723 2.000 RESID 102 (L): CA 53.679 53.679 53.504 0.175 RESID 102 (L): CB 42.939 42.939 45.298 -2.359 RESID 102 (L): H 9.121 9.121 9.093 0.028 RESID 103 (L): N 125.678 125.678 125.686 -0.008 RESID 103 (L): HA 4.978 4.978 4.950 0.028 RESID 103 (L): C 176.426 176.426 175.817 0.609 RESID 103 (L): CA 52.540 52.540 53.336 -0.796 RESID 103 (L): CB 44.909 44.909 46.475 -1.566 RESID 103 (L): H 8.747 8.747 9.248 -0.501 RESID 104 (T): N 119.440 119.440 117.999 1.441 RESID 104 (T): HA 4.417 4.417 4.893 -0.476 RESID 104 (T): C 171.950 171.950 173.348 -1.398 RESID 104 (T): CA 62.365 62.365 61.780 0.585 RESID 104 (T): CB 69.608 69.608 69.946 -0.338 RESID 104 (T): H 8.416 8.416 8.892 -0.476 RESID 105 (V): N 127.426 127.426 126.458 0.968 RESID 105 (V): HA 4.559 4.559 4.733 -0.174 RESID 105 (V): C 174.685 174.685 173.615 1.070 RESID 105 (V): CA 60.031 60.031 60.991 -0.960 RESID 105 (V): CB 31.897 31.897 33.858 -1.961 RESID 105 (V): H 8.956 8.956 8.936 0.020 RESID 106 (Y): N 127.513 127.513 129.353 -1.840 RESID 106 (Y): HA 4.801 4.801 5.073 -0.272 RESID 106 (Y): C 174.460 174.460 173.830 0.630 RESID 106 (Y): CA 55.620 55.620 54.805 0.815 RESID 106 (Y): CB 38.878 38.878 40.445 -1.567 RESID 106 (Y): H 8.693 8.693 9.372 -0.679 RESID 107 (C): N 124.214 124.214 128.188 -3.974 RESID 107 (C): HA 5.482 5.482 4.982 0.500 RESID 107 (C): C 174.009 174.009 172.967 1.042 RESID 107 (C): CA 56.129 56.129 56.471 -0.342 RESID 107 (C): CB 28.919 28.919 29.407 -0.488 RESID 107 (C): H 8.931 8.931 9.322 -0.391 RESID 108 (V): N 127.025 127.025 127.124 -0.099 RESID 108 (V): HA 4.487 4.487 4.194 0.293 RESID 108 (V): C 176.608 176.608 173.891 2.717 RESID 108 (V): CA 61.041 61.041 61.013 0.028 RESID 108 (V): CB 33.145 33.145 33.914 -0.769 RESID 108 (V): H 8.619 8.619 8.900 -0.281 RESID 109 (R): N 124.574 124.574 125.190 -0.616 RESID 109 (R): HA 4.353 4.353 5.309 -0.956 RESID 109 (R): C 178.919 178.919 177.441 1.478 RESID 109 (R): CA 56.248 56.248 54.265 1.983 RESID 109 (R): CB 31.000 31.000 33.949 -2.949 RESID 109 (R): H 8.626 8.626 8.685 -0.059 RESID 110 (R): N 121.981 121.981 121.955 0.026 RESID 110 (R): HA 3.975 3.975 4.169 -0.194 RESID 110 (R): C 176.883 176.883 176.912 -0.029 RESID 110 (R): CA 58.415 58.415 58.352 0.063 RESID 110 (R): CB 29.350 29.350 29.952 -0.602 RESID 110 (R): H 8.600 8.600 8.775 -0.175 RESID 111 (D): N 115.829 115.829 117.841 -2.012 RESID 111 (D): HA 4.328 4.328 4.646 -0.318 RESID 111 (D): C 176.670 176.670 176.024 0.646 RESID 111 (D): CA 53.132 53.132 53.206 -0.074 RESID 111 (D): CB 39.193 39.193 40.364 -1.171 RESID 111 (D): H 7.618 7.618 7.968 -0.350 RESID 112 (L): N 113.260 113.260 117.559 -4.299 RESID 112 (L): HA 3.784 3.784 4.016 -0.232 RESID 112 (L): C 177.162 177.162 175.981 1.181 RESID 112 (L): CA 56.737 56.737 55.809 0.928 RESID 112 (L): CB 38.223 38.223 39.868 -1.645 RESID 112 (L): H 8.031 8.031 7.693 0.338 RESID 113 (S): N 116.989 116.989 113.144 3.845 RESID 113 (S): HA 4.267 4.267 4.466 -0.199 RESID 113 (S): C 173.074 173.074 174.426 -1.352 RESID 113 (S): CA 58.927 58.927 58.249 0.677 RESID 113 (S): CB 63.590 63.590 62.817 0.773 RESID 113 (S): H 8.226 8.226 7.922 0.304 RESID 114 (E): N 118.423 118.423 119.592 -1.169 RESID 114 (E): HA 5.445 5.445 4.420 1.025 RESID 114 (E): C 176.914 176.914 175.317 1.597 RESID 114 (E): CA 54.456 54.456 55.808 -1.352 RESID 114 (E): CB 33.419 33.419 30.743 2.676 RESID 114 (E): H 8.278 8.278 7.583 0.695 RESID 115 (V): N 120.536 120.536 122.681 -2.145 RESID 115 (V): HA 4.476 4.476 4.570 -0.094 RESID 115 (V): C 173.316 173.316 173.903 -0.587 RESID 115 (V): CA 60.669 60.669 61.318 -0.649 RESID 115 (V): CB 35.186 35.186 36.036 -0.850 RESID 115 (V): H 8.591 8.591 8.853 -0.262 RESID 116 (T): N 120.039 120.039 122.701 -2.662 RESID 116 (T): HA 5.472 5.472 5.627 -0.155 RESID 116 (T): C 173.805 173.805 173.581 0.224 RESID 116 (T): CA 59.714 59.714 60.132 -0.418 RESID 116 (T): CB 70.772 70.772 69.923 0.849 RESID 116 (T): H 8.286 8.286 8.235 0.051 RESID 117 (F): N 121.867 121.867 123.929 -2.062 RESID 117 (F): HA 4.894 4.894 5.086 -0.192 RESID 117 (F): C 172.895 172.895 172.955 -0.060 RESID 117 (F): CA 55.477 55.477 55.941 -0.464 RESID 117 (F): CB 40.117 40.117 41.475 -1.358 RESID 117 (F): H 8.370 8.370 8.778 -0.408 RESID 118 (S): N 114.737 114.737 115.590 -0.853 RESID 118 (S): HA 5.466 5.466 5.418 0.048 RESID 118 (S): C 173.624 173.624 173.311 0.313 RESID 118 (S): CA 56.619 56.619 57.041 -0.423 RESID 118 (S): CB 65.014 65.014 66.161 -1.147 RESID 118 (S): H 8.637 8.637 8.337 0.300 RESID 119 (L): N 123.080 123.080 121.866 1.214 RESID 119 (L): HA 4.697 4.697 4.766 -0.069 RESID 119 (L): C 174.640 174.640 175.109 -0.469 RESID 119 (L): CA 53.535 53.535 54.326 -0.791 RESID 119 (L): CB 46.771 46.771 46.756 0.015 RESID 119 (L): H 9.007 9.007 9.097 -0.090 RESID 120 (Q): N 123.739 123.739 124.617 -0.878 RESID 120 (Q): HA 5.006 5.006 5.080 -0.074 RESID 120 (Q): C 175.709 175.709 174.801 0.908 RESID 120 (Q): CA 54.483 54.483 55.075 -0.592 RESID 120 (Q): CB 29.297 29.297 29.483 -0.186 RESID 120 (Q): H 8.479 8.479 8.564 -0.085 RESID 121 (V): N 118.873 118.873 120.432 -1.559 RESID 121 (V): HA 4.382 4.382 4.380 0.002 RESID 121 (V): C 173.572 173.572 173.831 -0.259 RESID 121 (V): CA 58.134 58.134 59.223 -1.089 RESID 121 (V): CB 35.283 35.283 35.896 -0.613 RESID 121 (V): H 8.846 8.846 8.908 -0.062 RESID 122 (D): N 121.269 121.269 120.638 0.631 RESID 122 (D): HA 4.466 4.466 4.739 -0.273 RESID 122 (D): C 176.911 176.911 177.547 -0.636 RESID 122 (D): CA 52.878 52.878 54.131 -1.253 RESID 122 (D): CB 41.943 41.943 43.428 -1.485 RESID 122 (D): H 6.289 6.289 8.299 -2.010 RESID 123 (A): N 126.066 126.066 125.614 0.452 RESID 123 (A): HA 3.777 3.777 4.137 -0.360 RESID 123 (A): C 177.018 177.018 178.134 -1.116 RESID 123 (A): CA 54.607 54.607 54.704 -0.097 RESID 123 (A): CB 18.923 18.923 19.431 -0.508 RESID 123 (A): H 8.468 8.468 8.663 -0.195 RESID 124 (D): N 112.700 112.700 116.404 -3.704 RESID 124 (D): HA 4.662 4.662 4.752 -0.090 RESID 124 (D): C 177.275 177.275 175.248 2.027 RESID 124 (D): CA 53.813 53.813 53.019 0.794 RESID 124 (D): CB 40.198 40.198 40.706 -0.508 RESID 124 (D): H 8.342 8.342 8.282 0.060 RESID 125 (F): N 121.605 121.605 121.229 0.376 RESID 125 (F): HA 4.511 4.511 4.402 0.109 RESID 125 (F): C 176.641 176.641 175.390 1.251 RESID 125 (F): CA 56.208 56.208 58.712 -2.504 RESID 125 (F): CB 38.709 38.709 40.189 -1.480 RESID 125 (F): H 7.806 7.806 7.401 0.405 RESID 126 (E): N 120.745 120.745 126.689 -5.944 RESID 126 (E): HA 4.217 4.217 4.251 -0.034 RESID 126 (E): C 179.341 179.341 177.587 1.754 RESID 126 (E): CA 55.994 55.994 57.109 -1.115 RESID 126 (E): CB 30.893 30.893 30.446 0.447 RESID 126 (E): H 8.452 8.452 8.390 0.062 RESID 127 (L): N 123.653 123.653 125.628 -1.975 RESID 127 (L): HA 4.004 4.004 4.239 -0.235 RESID 127 (L): C 179.438 179.438 178.544 0.894 RESID 127 (L): CA 58.474 58.474 57.238 1.236 RESID 127 (L): CB 43.065 43.065 41.293 1.772 RESID 127 (L): H 8.395 8.395 8.447 -0.052 RESID 128 (H): N 116.073 116.073 119.292 -3.219 RESID 128 (H): HA 4.001 4.001 4.145 -0.144 RESID 128 (H): C 177.697 177.697 177.503 0.194 RESID 128 (H): CA 59.863 59.863 59.718 0.145 RESID 128 (H): CB 29.995 29.995 29.982 0.013 RESID 128 (H): H 8.911 8.911 8.137 0.774 RESID 129 (N): N 118.835 118.835 117.005 1.830 RESID 129 (N): HA 4.298 4.298 4.361 -0.063 RESID 129 (N): C 177.857 177.857 177.534 0.323 RESID 129 (N): CA 55.210 55.210 55.325 -0.115 RESID 129 (N): CB 38.223 38.223 37.666 0.557 RESID 129 (N): H 6.621 6.621 7.478 -0.857 RESID 130 (F): N 121.265 121.265 122.494 -1.229 RESID 130 (F): HA 4.265 4.265 4.536 -0.271 RESID 130 (F): C 177.165 177.165 176.794 0.371 RESID 130 (F): CA 61.025 61.025 61.965 -0.940 RESID 130 (F): CB 39.731 39.731 39.425 0.306 RESID 130 (F): H 7.787 7.787 8.807 -1.020 RESID 131 (R): N 119.461 119.461 119.307 0.154 RESID 131 (R): HA 3.468 3.468 3.981 -0.513 RESID 131 (R): C 178.925 178.925 178.260 0.665 RESID 131 (R): CA 59.998 59.998 58.848 1.150 RESID 131 (R): CB 30.125 30.125 29.052 1.073 RESID 131 (R): H 8.896 8.896 8.759 0.137 RESID 132 (A): N 121.581 121.581 123.046 -1.465 RESID 132 (A): HA 4.075 4.075 4.202 -0.127 RESID 132 (A): C 180.711 180.711 179.272 1.439 RESID 132 (A): CA 54.921 54.921 54.459 0.462 RESID 132 (A): CB 17.632 17.632 18.511 -0.879 RESID 132 (A): H 7.396 7.396 7.444 -0.048 RESID 133 (L): N 119.857 119.857 119.437 0.420 RESID 133 (L): HA 4.048 4.048 4.056 -0.008 RESID 133 (L): C 179.789 179.789 178.393 1.396 RESID 133 (L): CA 57.419 57.419 57.855 -0.436 RESID 133 (L): CB 42.038 42.038 41.597 0.441 RESID 133 (L): H 7.583 7.583 8.101 -0.518 RESID 134 (C): N 115.570 115.570 118.066 -2.496 RESID 134 (C): HA 3.823 3.823 3.936 -0.113 RESID 134 (C): C 178.409 178.409 176.812 1.597 RESID 134 (C): CA 64.044 64.044 63.677 0.367 RESID 134 (C): CB 26.908 26.908 27.057 -0.149 RESID 134 (C): H 7.861 7.861 8.357 -0.496 RESID 135 (E): N 124.038 124.038 121.884 2.154 RESID 135 (E): HA 3.934 3.934 3.999 -0.065 RESID 135 (E): C 178.661 178.661 178.531 0.130 RESID 135 (E): CA 58.914 58.914 59.329 -0.415 RESID 135 (E): CB 29.255 29.255 29.558 -0.303 RESID 135 (E): H 7.791 7.791 8.009 -0.218 RESID 136 (L): N 120.552 120.552 119.838 0.714 RESID 136 (L): HA 3.857 3.857 3.972 -0.115 RESID 136 (L): C 179.347 179.347 178.639 0.708 RESID 136 (L): CA 57.596 57.596 57.704 -0.108 RESID 136 (L): CB 41.456 41.456 42.070 -0.614 RESID 136 (L): H 7.440 7.440 7.726 -0.286 RESID 137 (E): N 114.580 114.580 116.739 -2.159 RESID 137 (E): HA 3.811 3.811 3.908 -0.097 RESID 137 (E): C 177.943 177.943 178.401 -0.458 RESID 137 (E): CA 56.935 56.935 58.113 -1.178 RESID 137 (E): CB 29.097 29.097 29.329 -0.232 RESID 137 (E): H 7.363 7.363 7.910 -0.547 RESID 138 (S): N 110.577 110.577 112.054 -1.477 RESID 138 (S): HA 4.103 4.103 4.224 -0.121 RESID 138 (S): C 175.808 175.808 176.074 -0.266 RESID 138 (S): CA 59.314 59.314 59.072 0.242 RESID 138 (S): CB 66.341 66.341 64.652 1.689 RESID 138 (S): H 7.731 7.731 8.112 -0.381 RESID 139 (G): N 112.370 112.370 111.163 1.207 RESID 139 (G): C 174.111 174.111 173.857 0.254 RESID 139 (G): CA 45.527 45.527 45.875 -0.348 RESID 139 (G): H 7.997 7.997 8.175 -0.178 RESID 140 (I): N 123.665 123.665 116.428 7.237 RESID 140 (I): HA 4.147 4.147 4.612 -0.465 RESID 140 (I): CA 58.157 58.157 57.339 0.818 RESID 140 (I): CB 38.769 38.769 39.545 -0.776 RESID 140 (I): H 8.039 8.039 7.438 0.601 RESID 141 (P): HA 4.039 4.039 4.561 -0.522 RESID 141 (P): C 178.482 178.482 177.326 1.156 RESID 141 (P): CA 62.804 62.804 62.657 0.147 RESID 141 (P): CB 31.975 31.975 31.564 0.411 RESID 142 (A): N 128.827 128.827 129.931 -1.104 RESID 142 (A): HA 4.058 4.058 4.154 -0.096 RESID 142 (A): C 180.067 180.067 179.112 0.955 RESID 142 (A): CA 53.983 53.983 54.559 -0.576 RESID 142 (A): CB 18.781 18.781 18.875 -0.094 RESID 142 (A): H 9.166 9.166 9.486 -0.320 RESID 143 (A): N 118.038 118.038 120.503 -2.465 RESID 143 (A): HA 4.079 4.079 4.092 -0.013 RESID 143 (A): C 178.775 178.775 178.553 0.222 RESID 143 (A): CA 54.036 54.036 54.140 -0.104 RESID 143 (A): CB 18.655 18.655 18.653 0.002 RESID 143 (A): H 8.494 8.494 8.492 0.002 RESID 144 (E): N 114.118 114.118 117.017 -2.899 RESID 144 (E): HA 4.397 4.397 4.524 -0.127 RESID 144 (E): C 176.061 176.061 175.426 0.635 RESID 144 (E): CA 54.972 54.972 55.718 -0.746 RESID 144 (E): CB 30.716 30.716 30.064 0.652 RESID 144 (E): H 7.722 7.722 7.905 -0.183 RESID 145 (S): N 113.079 113.079 113.837 -0.758 RESID 145 (S): HA 4.591 4.591 5.121 -0.530 RESID 145 (S): C 173.880 173.880 173.232 0.648 RESID 145 (S): CA 57.641 57.641 56.475 1.166 RESID 145 (S): CB 64.948 64.948 66.290 -1.342 RESID 145 (S): H 7.335 7.335 7.623 -0.288 RESID 146 (Q): N 121.084 121.084 118.793 2.291 RESID 146 (Q): HA 4.507 4.507 4.744 -0.237 RESID 146 (Q): C 174.580 174.580 173.734 0.846 RESID 146 (Q): CA 54.282 54.282 54.879 -0.597 RESID 146 (Q): CB 31.119 31.119 33.110 -1.991 RESID 146 (Q): H 8.729 8.729 8.363 0.366 RESID 147 (I): N 125.168 125.168 122.979 2.189 RESID 147 (I): HA 4.896 4.896 4.930 -0.034 RESID 147 (I): C 175.032 175.032 173.721 1.311 RESID 147 (I): CA 59.471 59.471 59.502 -0.031 RESID 147 (I): CB 38.420 38.420 40.898 -2.478 RESID 147 (I): H 8.883 8.883 8.777 0.106 RESID 148 (V): N 128.681 128.681 128.098 0.583 RESID 148 (V): HA 4.450 4.450 4.863 -0.413 RESID 148 (V): C 174.563 174.563 173.628 0.935 RESID 148 (V): CA 60.788 60.788 60.685 0.103 RESID 148 (V): CB 34.290 34.290 35.063 -0.773 RESID 148 (V): H 9.540 9.540 9.147 0.393 RESID 149 (Y): N 126.782 126.782 126.900 -0.118 RESID 149 (Y): HA 4.954 4.954 4.980 -0.026 RESID 149 (Y): C 174.821 174.821 174.468 0.353 RESID 149 (Y): CA 55.326 55.326 56.632 -1.306 RESID 149 (Y): CB 41.734 41.734 42.627 -0.892 RESID 149 (Y): H 8.531 8.531 9.092 -0.561 RESID 150 (A): N 133.938 133.938 130.863 3.075 RESID 150 (A): HA 3.566 3.566 3.638 -0.072 RESID 150 (A): C 176.721 176.721 176.394 0.327 RESID 150 (A): CA 52.615 52.615 52.724 -0.109 RESID 150 (A): CB 15.629 15.629 16.906 -1.277 RESID 150 (A): H 8.859 8.859 8.896 -0.037 RESID 151 (E): N 106.551 106.551 111.994 -5.443 RESID 151 (E): HA 3.427 3.427 3.751 -0.324 RESID 151 (E): C 175.774 175.774 175.929 -0.155 RESID 151 (E): CA 57.574 57.574 57.886 -0.312 RESID 151 (E): CB 27.549 27.549 28.729 -1.179 RESID 151 (E): H 8.234 8.234 8.566 -0.332 RESID 152 (R): N 122.088 122.088 118.326 3.762 RESID 152 (R): HA 4.861 4.861 4.895 -0.034 RESID 152 (R): CA 52.541 52.541 53.086 -0.545 RESID 152 (R): CB 31.736 31.736 32.011 -0.275 RESID 152 (R): H 7.940 7.940 7.791 0.149 RESID 153 (P): HA 4.828 4.828 4.863 -0.035 RESID 153 (P): C 177.060 177.060 176.282 0.778 RESID 153 (P): CA 61.661 61.661 62.425 -0.764 RESID 153 (P): CB 31.416 31.416 32.470 -1.054 RESID 154 (L): N 125.156 125.156 123.777 1.379 RESID 154 (L): HA 4.281 4.281 4.414 -0.133 RESID 154 (L): C 177.761 177.761 177.511 0.250 RESID 154 (L): CA 53.544 53.544 54.716 -1.172 RESID 154 (L): CB 39.677 39.677 41.331 -1.654 RESID 154 (L): H 8.886 8.886 8.469 0.417 RESID 155 (T): N 111.734 111.734 115.004 -3.270 RESID 155 (T): HA 4.334 4.334 4.406 -0.072 RESID 155 (T): C 174.355 174.355 175.339 -0.984 RESID 155 (T): CA 61.826 61.826 62.903 -1.077 RESID 155 (T): CB 69.814 69.814 69.901 -0.087 RESID 155 (T): H 8.000 8.000 8.546 -0.546 RESID 156 (D): N 121.645 121.645 125.778 -4.133 RESID 156 (D): HA 4.881 4.881 4.817 0.064 RESID 156 (D): CA 52.666 52.666 53.979 -1.313 RESID 156 (D): CB 40.535 40.535 40.670 -0.135 RESID 156 (D): H 7.662 7.662 8.041 -0.379 RESID 157 (N): HA 4.585 4.585 4.500 0.085 RESID 157 (N): C 176.048 176.048 174.974 1.074 RESID 157 (N): CA 54.889 54.889 54.326 0.563 RESID 157 (N): CB 38.879 38.879 38.698 0.181 RESID 158 (H): N 116.116 116.116 115.800 0.316 RESID 158 (H): HA 4.910 4.910 5.093 -0.183 RESID 158 (H): C 174.432 174.432 175.052 -0.620 RESID 158 (H): CA 55.464 55.464 55.273 0.191 RESID 158 (H): CB 28.919 28.919 27.696 1.223 RESID 158 (H): H 8.422 8.422 8.155 0.267 RESID 159 (R): N 120.591 120.591 119.239 1.352 RESID 159 (R): HA 4.292 4.292 4.766 -0.474 RESID 159 (R): C 176.068 176.068 174.929 1.139 RESID 159 (R): CA 54.829 54.829 54.406 0.423 RESID 159 (R): CB 31.660 31.660 34.531 -2.871 RESID 159 (R): H 7.092 7.092 7.658 -0.566 RESID 160 (S): N 118.074 118.074 117.306 0.768 RESID 160 (S): HA 4.947 4.947 4.936 0.011 RESID 160 (S): C 176.459 176.459 176.397 0.062 RESID 160 (S): CA 56.232 56.232 57.388 -1.156 RESID 160 (S): CB 65.085 65.085 64.686 0.399 RESID 160 (S): H 8.658 8.658 8.747 -0.089 RESID 161 (L): N 119.816 119.816 122.344 -2.528 RESID 161 (L): HA 3.948 3.948 3.996 -0.048 RESID 161 (L): C 180.140 180.140 178.739 1.401 RESID 161 (L): CA 58.003 58.003 58.345 -0.342 RESID 161 (L): CB 39.545 39.545 41.179 -1.634 RESID 161 (L): H 8.404 8.404 8.611 -0.207 RESID 162 (A): N 119.775 119.775 120.292 -0.517 RESID 162 (A): HA 4.034 4.034 3.988 0.046 RESID 162 (A): C 182.331 182.331 179.148 3.183 RESID 162 (A): CA 54.506 54.506 54.821 -0.315 RESID 162 (A): CB 17.924 17.924 18.196 -0.272 RESID 162 (A): H 8.637 8.637 8.266 0.371 RESID 163 (S): N 116.587 116.587 113.370 3.217 RESID 163 (S): HA 4.076 4.076 4.183 -0.107 RESID 163 (S): C 177.404 177.404 175.224 2.180 RESID 163 (S): CA 60.665 60.665 61.180 -0.515 RESID 163 (S): CB 62.215 62.215 63.203 -0.988 RESID 163 (S): H 8.140 8.140 7.694 0.446 RESID 164 (Y): N 120.891 120.891 117.998 2.893 RESID 164 (Y): HA 4.465 4.465 4.503 -0.038 RESID 164 (Y): C 175.911 175.911 175.726 0.185 RESID 164 (Y): CA 59.970 59.970 58.312 1.658 RESID 164 (Y): CB 39.150 39.150 39.129 0.021 RESID 164 (Y): H 7.635 7.635 7.708 -0.073 RESID 165 (G): N 106.365 106.365 106.813 -0.448 RESID 165 (G): C 173.834 173.834 174.634 -0.800 RESID 165 (G): CA 44.773 44.773 45.160 -0.388 RESID 165 (G): H 7.868 7.868 7.371 0.497 RESID 166 (L): N 119.882 119.882 121.454 -1.572 RESID 166 (L): HA 3.905 3.905 4.160 -0.255 RESID 166 (L): C 175.688 175.688 177.200 -1.512 RESID 166 (L): CA 55.780 55.780 54.493 1.286 RESID 166 (L): CB 42.281 42.281 39.355 2.926 RESID 166 (L): H 6.595 6.595 7.854 -1.259 RESID 167 (K): N 119.566 119.566 124.109 -4.543 RESID 167 (K): HA 4.447 4.447 4.419 0.028 RESID 167 (K): C 174.800 174.800 176.120 -1.320 RESID 167 (K): CA 53.843 53.843 54.061 -0.218 RESID 167 (K): CB 35.493 35.493 33.227 2.266 RESID 167 (K): H 8.570 8.570 8.315 0.255 RESID 168 (D): N 116.485 116.485 120.399 -3.914 RESID 168 (D): HA 4.140 4.140 4.405 -0.265 RESID 168 (D): C 177.544 177.544 177.912 -0.368 RESID 168 (D): CA 56.207 56.207 56.383 -0.176 RESID 168 (D): CB 42.007 42.007 40.816 1.191 RESID 168 (D): H 8.054 8.054 8.331 -0.277 RESID 169 (G): N 114.942 114.942 115.015 -0.073 RESID 169 (G): C 175.186 175.186 174.898 0.288 RESID 169 (G): CA 44.889 44.889 44.799 0.090 RESID 169 (G): H 9.146 9.146 8.873 0.273 RESID 170 (D): N 122.110 122.110 123.067 -0.957 RESID 170 (D): HA 4.731 4.731 4.753 -0.022 RESID 170 (D): C 174.550 174.550 175.231 -0.681 RESID 170 (D): CA 54.913 54.913 55.292 -0.379 RESID 170 (D): CB 42.308 42.308 42.051 0.257 RESID 170 (D): H 8.001 8.001 8.064 -0.063 RESID 171 (V): N 117.379 117.379 121.049 -3.670 RESID 171 (V): HA 5.072 5.072 4.908 0.164 RESID 171 (V): C 176.316 176.316 175.978 0.338 RESID 171 (V): CA 59.735 59.735 61.232 -1.497 RESID 171 (V): CB 34.001 34.001 33.341 0.660 RESID 171 (V): H 7.962 7.962 8.391 -0.429 RESID 172 (V): N 122.434 122.434 126.833 -4.399 RESID 172 (V): HA 4.660 4.660 4.649 0.011 RESID 172 (V): C 173.454 173.454 174.701 -1.247 RESID 172 (V): CA 59.462 59.462 61.109 -1.647 RESID 172 (V): CB 34.809 34.809 34.437 0.372 RESID 172 (V): H 8.931 8.931 9.090 -0.159 RESID 173 (I): N 124.245 124.245 126.064 -1.819 RESID 173 (I): HA 5.041 5.041 4.947 0.094 RESID 173 (I): C 174.643 174.643 174.228 0.415 RESID 173 (I): CA 59.098 59.098 60.005 -0.907 RESID 173 (I): CB 39.799 39.799 40.310 -0.511 RESID 173 (I): H 8.647 8.647 9.232 -0.585 RESID 174 (L): N 129.949 129.949 127.997 1.952 RESID 174 (L): HA 5.218 5.218 5.293 -0.075 RESID 174 (L): C 175.100 175.100 174.623 0.477 RESID 174 (L): CA 53.187 53.187 53.281 -0.094 RESID 174 (L): CB 45.157 45.157 46.086 -0.929 RESID 174 (L): H 8.906 8.906 9.171 -0.265 RESID 175 (R): N 124.110 124.110 124.045 0.065 RESID 175 (R): HA 5.037 5.037 5.178 -0.141 RESID 175 (R): C 174.849 174.849 174.687 0.162 RESID 175 (R): CA 54.087 54.087 54.706 -0.619 RESID 175 (R): CB 32.882 32.882 33.005 -0.123 RESID 175 (R): H 8.995 8.995 9.111 -0.116 N HA C CA CB H RESID 96 (I): 2.825 -0.521 0.175 0.013 -0.444 -0.090 RESID 97 (E): 2.593 0.257 0.611 0.397 -0.232 0.962 RESID 98 (G): 1.560 ----- 0.274 0.187 ----- -0.159 RESID 99 (R): -0.985 -0.194 0.310 -1.395 -0.604 -0.435 RESID 100 (H): 2.860 -0.075 2.215 0.290 0.117 -0.011 RESID 101 (M): 3.917 -0.334 -0.579 -0.341 -0.937 -0.523 RESID 102 (L): 3.671 -0.492 2.000 0.175 -2.359 0.028 RESID 103 (L): -0.008 0.028 0.609 -0.796 -1.566 -0.501 RESID 104 (T): 1.441 -0.476 -1.398 0.585 -0.338 -0.476 RESID 105 (V): 0.968 -0.174 1.070 -0.960 -1.961 0.020 RESID 106 (Y): -1.840 -0.272 0.630 0.815 -1.567 -0.679 RESID 107 (C): -3.974 0.500 1.042 -0.342 -0.488 -0.391 RESID 108 (V): -0.099 0.293 2.717 0.028 -0.769 -0.281 RESID 109 (R): -0.616 -0.956 1.478 1.983 -2.949 -0.059 RESID 110 (R): 0.026 -0.194 -0.029 0.063 -0.602 -0.175 RESID 111 (D): -2.012 -0.318 0.646 -0.074 -1.171 -0.350 RESID 112 (L): -4.299 -0.232 1.181 0.928 -1.645 0.338 RESID 113 (S): 3.845 -0.199 -1.352 0.677 0.773 0.304 RESID 114 (E): -1.169 1.025 1.597 -1.352 2.676 0.695 RESID 115 (V): -2.145 -0.094 -0.587 -0.649 -0.850 -0.262 RESID 116 (T): -2.662 -0.155 0.224 -0.418 0.849 0.051 RESID 117 (F): -2.062 -0.192 -0.060 -0.464 -1.358 -0.408 RESID 118 (S): -0.853 0.048 0.313 -0.423 -1.147 0.300 RESID 119 (L): 1.214 -0.069 -0.469 -0.791 0.015 -0.090 RESID 120 (Q): -0.878 -0.074 0.908 -0.592 -0.186 -0.085 RESID 121 (V): -1.559 0.002 -0.259 -1.089 -0.613 -0.062 RESID 122 (D): 0.631 -0.273 -0.636 -1.253 -1.485 -2.010 RESID 123 (A): 0.452 -0.360 -1.116 -0.097 -0.508 -0.195 RESID 124 (D): -3.704 -0.090 2.027 0.794 -0.508 0.060 RESID 125 (F): 0.376 0.109 1.251 -2.504 -1.480 0.405 RESID 126 (E): -5.944 -0.034 1.754 -1.115 0.447 0.062 RESID 127 (L): -1.975 -0.235 0.894 1.236 1.772 -0.052 RESID 128 (H): -3.219 -0.144 0.194 0.145 0.013 0.774 RESID 129 (N): 1.830 -0.063 0.323 -0.115 0.557 -0.857 RESID 130 (F): -1.229 -0.271 0.371 -0.940 0.306 -1.020 RESID 131 (R): 0.154 -0.513 0.665 1.150 1.073 0.137 RESID 132 (A): -1.465 -0.127 1.439 0.462 -0.879 -0.048 RESID 133 (L): 0.420 -0.008 1.396 -0.436 0.441 -0.518 RESID 134 (C): -2.496 -0.113 1.597 0.367 -0.149 -0.496 RESID 135 (E): 2.154 -0.065 0.130 -0.415 -0.303 -0.218 RESID 136 (L): 0.714 -0.115 0.708 -0.108 -0.614 -0.286 RESID 137 (E): -2.159 -0.097 -0.458 -1.178 -0.232 -0.547 RESID 138 (S): -1.477 -0.121 -0.266 0.242 1.689 -0.381 RESID 139 (G): 1.207 ----- 0.254 -0.348 ----- -0.178 RESID 140 (I): 7.237 -0.465 ----- 0.818 -0.776 0.601 RESID 141 (P): ----- -0.522 1.156 0.147 0.411 ----- RESID 142 (A): -1.104 -0.096 0.955 -0.576 -0.094 -0.320 RESID 143 (A): -2.465 -0.013 0.222 -0.104 0.002 0.002 RESID 144 (E): -2.899 -0.127 0.635 -0.746 0.652 -0.183 RESID 145 (S): -0.758 -0.530 0.648 1.166 -1.342 -0.288 RESID 146 (Q): 2.291 -0.237 0.846 -0.597 -1.991 0.366 RESID 147 (I): 2.189 -0.034 1.311 -0.031 -2.478 0.106 RESID 148 (V): 0.583 -0.413 0.935 0.103 -0.773 0.393 RESID 149 (Y): -0.118 -0.026 0.353 -1.306 -0.892 -0.561 RESID 150 (A): 3.075 -0.072 0.327 -0.109 -1.277 -0.037 RESID 151 (E): -5.443 -0.324 -0.155 -0.312 -1.179 -0.332 RESID 152 (R): 3.762 -0.034 ----- -0.545 -0.275 0.149 RESID 153 (P): ----- -0.035 0.778 -0.764 -1.054 ----- RESID 154 (L): 1.379 -0.133 0.250 -1.172 -1.654 0.417 RESID 155 (T): -3.270 -0.072 -0.984 -1.077 -0.087 -0.546 RESID 156 (D): -4.133 0.064 ----- -1.313 -0.135 -0.379 RESID 157 (N): ----- 0.085 1.074 0.563 0.181 ----- RESID 158 (H): 0.316 -0.183 -0.620 0.191 1.223 0.267 RESID 159 (R): 1.352 -0.474 1.139 0.423 -2.871 -0.566 RESID 160 (S): 0.768 0.011 0.062 -1.156 0.399 -0.089 RESID 161 (L): -2.528 -0.048 1.401 -0.342 -1.634 -0.207 RESID 162 (A): -0.517 0.046 3.183 -0.315 -0.272 0.371 RESID 163 (S): 3.217 -0.107 2.180 -0.515 -0.988 0.446 RESID 164 (Y): 2.893 -0.038 0.185 1.658 0.021 -0.073 RESID 165 (G): -0.448 ----- -0.800 -0.388 ----- 0.497 RESID 166 (L): -1.572 -0.255 -1.512 1.286 2.926 -1.259 RESID 167 (K): -4.543 0.028 -1.320 -0.218 2.266 0.255 RESID 168 (D): -3.914 -0.265 -0.368 -0.176 1.191 -0.277 RESID 169 (G): -0.073 ----- 0.288 0.090 ----- 0.273 RESID 170 (D): -0.957 -0.022 -0.681 -0.379 0.257 -0.063 RESID 171 (V): -3.670 0.164 0.338 -1.497 0.660 -0.429 RESID 172 (V): -4.399 0.011 -1.247 -1.647 0.372 -0.159 RESID 173 (I): -1.819 0.094 0.415 -0.907 -0.511 -0.585 RESID 174 (L): 1.952 -0.075 0.477 -0.094 -0.929 -0.265 RESID 175 (R): 0.065 -0.141 0.162 -0.619 -0.123 -0.116 DATA CS_STAT_INFO N RMS: 2.543 ppm Count: 77 Average Difference: 0.383 +/- 2.531 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 84 Average Difference: 0.096 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.056 ppm Count: 78 Average Difference: -0.456 +/- 0.959 ppm DATA CS_STAT_INFO CA RMS: 0.827 ppm Count: 81 Average Difference: 0.234 +/- 0.798 ppm DATA CS_STAT_INFO CB RMS: 1.195 ppm Count: 77 Average Difference: 0.350 +/- 1.150 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 77 Average Difference: 0.134 +/- 0.453 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 174.173 1.305 RESID 95 (H): CA 56.175 56.175 55.699 0.476 RESID 95 (H): CB 30.684 30.684 32.414 -1.730 RESID 96 (I): N 123.708 123.708 120.981 2.727 RESID 96 (I): HA 3.996 3.996 4.569 -0.573 RESID 96 (I): C 176.138 176.138 174.863 1.275 RESID 96 (I): CA 60.581 60.581 60.641 -0.060 RESID 96 (I): CB 38.432 38.432 41.353 -2.921 RESID 96 (I): H 8.059 8.059 8.218 -0.159 RESID 97 (E): N 125.458 125.458 123.773 1.685 RESID 97 (E): HA 4.513 4.513 4.476 0.037 RESID 97 (E): C 177.116 177.116 177.423 -0.307 RESID 97 (E): CA 56.439 56.439 56.593 -0.154 RESID 97 (E): CB 30.017 30.017 30.500 -0.483 RESID 97 (E): H 8.444 8.444 8.900 -0.456 RESID 98 (G): N 110.618 110.618 109.027 1.591 RESID 98 (G): C 174.104 174.104 173.953 0.151 RESID 98 (G): CA 45.110 45.110 44.389 0.721 RESID 98 (G): H 8.382 8.382 8.346 0.036 RESID 99 (R): N 120.507 120.507 118.409 2.098 RESID 99 (R): HA 4.202 4.202 3.928 0.274 RESID 99 (R): C 175.895 175.895 174.595 1.300 RESID 99 (R): CA 55.354 55.354 56.908 -1.554 RESID 99 (R): CB 30.396 30.396 29.731 0.665 RESID 99 (R): H 8.133 8.133 8.401 -0.268 RESID 100 (H): N 119.799 119.799 112.177 7.622 RESID 100 (H): HA 4.867 4.867 4.787 0.080 RESID 100 (H): C 174.942 174.942 174.450 0.492 RESID 100 (H): CA 55.327 55.327 54.325 1.002 RESID 100 (H): CB 31.634 31.634 31.344 0.290 RESID 100 (H): H 7.957 7.957 7.300 0.657 RESID 101 (M): N 119.170 119.170 116.825 2.345 RESID 101 (M): HA 4.538 4.538 4.829 -0.291 RESID 101 (M): C 172.869 172.869 174.568 -1.699 RESID 101 (M): CA 54.364 54.364 54.450 -0.086 RESID 101 (M): CB 35.740 35.740 35.651 0.089 RESID 101 (M): H 8.809 8.809 9.173 -0.364 RESID 102 (L): N 125.664 125.664 120.798 4.866 RESID 102 (L): HA 4.917 4.917 5.379 -0.462 RESID 102 (L): C 176.723 176.723 174.383 2.340 RESID 102 (L): CA 53.679 53.679 54.267 -0.588 RESID 102 (L): CB 42.939 42.939 45.745 -2.806 RESID 102 (L): H 9.121 9.121 8.399 0.722 RESID 103 (L): N 125.678 125.678 125.441 0.237 RESID 103 (L): HA 4.978 4.978 5.096 -0.118 RESID 103 (L): C 176.426 176.426 175.799 0.627 RESID 103 (L): CA 52.540 52.540 53.188 -0.648 RESID 103 (L): CB 44.909 44.909 46.530 -1.621 RESID 103 (L): H 8.747 8.747 9.287 -0.540 RESID 104 (T): N 119.440 119.440 117.730 1.710 RESID 104 (T): HA 4.417 4.417 4.899 -0.482 RESID 104 (T): C 171.950 171.950 173.642 -1.692 RESID 104 (T): CA 62.365 62.365 61.712 0.653 RESID 104 (T): CB 69.608 69.608 69.865 -0.257 RESID 104 (T): H 8.416 8.416 9.033 -0.617 RESID 105 (V): N 127.426 127.426 125.117 2.309 RESID 105 (V): HA 4.559 4.559 4.473 0.086 RESID 105 (V): C 174.685 174.685 173.483 1.202 RESID 105 (V): CA 60.031 60.031 61.203 -1.172 RESID 105 (V): CB 31.897 31.897 34.113 -2.216 RESID 105 (V): H 8.956 8.956 8.957 -0.001 RESID 106 (Y): N 127.513 127.513 128.060 -0.547 RESID 106 (Y): HA 4.801 4.801 4.998 -0.197 RESID 106 (Y): C 174.460 174.460 174.339 0.121 RESID 106 (Y): CA 55.620 55.620 56.017 -0.397 RESID 106 (Y): CB 38.878 38.878 40.964 -2.086 RESID 106 (Y): H 8.693 8.693 9.161 -0.468 RESID 107 (C): N 124.214 124.214 126.648 -2.434 RESID 107 (C): HA 5.482 5.482 5.237 0.245 RESID 107 (C): C 174.009 174.009 174.004 0.005 RESID 107 (C): CA 56.129 56.129 57.400 -1.271 RESID 107 (C): CB 28.919 28.919 28.662 0.257 RESID 107 (C): H 8.931 8.931 9.211 -0.280 RESID 108 (V): N 127.025 127.025 124.781 2.244 RESID 108 (V): HA 4.487 4.487 4.455 0.032 RESID 108 (V): C 176.608 176.608 173.962 2.646 RESID 108 (V): CA 61.041 61.041 61.204 -0.163 RESID 108 (V): CB 33.145 33.145 34.291 -1.147 RESID 108 (V): H 8.619 8.619 9.344 -0.725 RESID 109 (R): N 124.574 124.574 124.702 -0.128 RESID 109 (R): HA 4.353 4.353 4.855 -0.502 RESID 109 (R): C 178.919 178.919 176.989 1.930 RESID 109 (R): CA 56.248 56.248 54.786 1.462 RESID 109 (R): CB 31.000 31.000 33.957 -2.957 RESID 109 (R): H 8.626 8.626 8.650 -0.024 RESID 110 (R): N 121.981 121.981 121.200 0.781 RESID 110 (R): HA 3.975 3.975 4.181 -0.206 RESID 110 (R): C 176.883 176.883 176.733 0.150 RESID 110 (R): CA 58.415 58.415 58.363 0.052 RESID 110 (R): CB 29.350 29.350 30.169 -0.819 RESID 110 (R): H 8.600 8.600 8.886 -0.286 RESID 111 (D): N 115.829 115.829 118.978 -3.149 RESID 111 (D): HA 4.328 4.328 4.667 -0.339 RESID 111 (D): C 176.670 176.670 176.017 0.653 RESID 111 (D): CA 53.132 53.132 53.099 0.033 RESID 111 (D): CB 39.193 39.193 40.082 -0.889 RESID 111 (D): H 7.618 7.618 8.094 -0.476 RESID 112 (L): N 113.260 113.260 117.872 -4.612 RESID 112 (L): HA 3.784 3.784 4.032 -0.248 RESID 112 (L): C 177.162 177.162 176.317 0.845 RESID 112 (L): CA 56.737 56.737 56.013 0.724 RESID 112 (L): CB 38.223 38.223 39.421 -1.198 RESID 112 (L): H 8.031 8.031 7.714 0.317 RESID 113 (S): N 116.989 116.989 113.472 3.517 RESID 113 (S): HA 4.267 4.267 4.508 -0.241 RESID 113 (S): C 173.074 173.074 174.411 -1.337 RESID 113 (S): CA 58.927 58.927 58.099 0.828 RESID 113 (S): CB 63.590 63.590 63.256 0.334 RESID 113 (S): H 8.226 8.226 8.064 0.162 RESID 114 (E): N 118.423 118.423 119.908 -1.485 RESID 114 (E): HA 5.445 5.445 4.488 0.957 RESID 114 (E): C 176.914 176.914 175.180 1.734 RESID 114 (E): CA 54.456 54.456 55.919 -1.463 RESID 114 (E): CB 33.419 33.419 30.936 2.483 RESID 114 (E): H 8.278 8.278 7.728 0.550 RESID 115 (V): N 120.536 120.536 121.375 -0.839 RESID 115 (V): HA 4.476 4.476 4.322 0.154 RESID 115 (V): C 173.316 173.316 173.339 -0.023 RESID 115 (V): CA 60.669 60.669 61.373 -0.704 RESID 115 (V): CB 35.186 35.186 36.031 -0.845 RESID 115 (V): H 8.591 8.591 8.572 0.019 RESID 116 (T): N 120.039 120.039 120.662 -0.623 RESID 116 (T): HA 5.472 5.472 5.050 0.422 RESID 116 (T): C 173.805 173.805 173.116 0.689 RESID 116 (T): CA 59.714 59.714 59.988 -0.274 RESID 116 (T): CB 70.772 70.772 69.347 1.425 RESID 116 (T): H 8.286 8.286 7.889 0.397 RESID 117 (F): N 121.867 121.867 122.649 -0.782 RESID 117 (F): HA 4.894 4.894 4.916 -0.022 RESID 117 (F): C 172.895 172.895 173.175 -0.280 RESID 117 (F): CA 55.477 55.477 56.512 -1.035 RESID 117 (F): CB 40.117 40.117 40.707 -0.590 RESID 117 (F): H 8.370 8.370 8.429 -0.059 RESID 118 (S): N 114.737 114.737 115.368 -0.631 RESID 118 (S): HA 5.466 5.466 5.479 -0.013 RESID 118 (S): C 173.624 173.624 173.414 0.210 RESID 118 (S): CA 56.619 56.619 57.825 -1.206 RESID 118 (S): CB 65.014 65.014 66.199 -1.185 RESID 118 (S): H 8.637 8.637 8.485 0.152 RESID 119 (L): N 123.080 123.080 123.103 -0.023 RESID 119 (L): HA 4.697 4.697 4.825 -0.128 RESID 119 (L): C 174.640 174.640 175.109 -0.469 RESID 119 (L): CA 53.535 53.535 53.876 -0.341 RESID 119 (L): CB 46.771 46.771 45.884 0.887 RESID 119 (L): H 9.007 9.007 9.306 -0.299 RESID 120 (Q): N 123.739 123.739 121.508 2.231 RESID 120 (Q): HA 5.006 5.006 5.097 -0.091 RESID 120 (Q): C 175.709 175.709 174.744 0.965 RESID 120 (Q): CA 54.483 54.483 54.658 -0.175 RESID 120 (Q): CB 29.297 29.297 29.491 -0.195 RESID 120 (Q): H 8.479 8.479 8.434 0.045 RESID 121 (V): N 118.873 118.873 116.133 2.740 RESID 121 (V): HA 4.382 4.382 4.218 0.164 RESID 121 (V): C 173.572 173.572 173.881 -0.309 RESID 121 (V): CA 58.134 58.134 59.058 -0.924 RESID 121 (V): CB 35.283 35.283 35.227 0.056 RESID 121 (V): H 8.846 8.846 8.561 0.285 RESID 122 (D): N 121.269 121.269 120.001 1.268 RESID 122 (D): HA 4.466 4.466 4.841 -0.375 RESID 122 (D): C 176.911 176.911 177.390 -0.479 RESID 122 (D): CA 52.878 52.878 54.079 -1.201 RESID 122 (D): CB 41.943 41.943 42.951 -1.008 RESID 122 (D): H 6.289 6.289 8.490 -2.201 RESID 123 (A): N 126.066 126.066 124.373 1.693 RESID 123 (A): HA 3.777 3.777 4.144 -0.367 RESID 123 (A): C 177.018 177.018 178.050 -1.032 RESID 123 (A): CA 54.607 54.607 54.510 0.097 RESID 123 (A): CB 18.923 18.923 19.237 -0.314 RESID 123 (A): H 8.468 8.468 8.821 -0.353 RESID 124 (D): N 112.700 112.700 116.406 -3.706 RESID 124 (D): HA 4.662 4.662 4.705 -0.043 RESID 124 (D): C 177.275 177.275 175.929 1.346 RESID 124 (D): CA 53.813 53.813 53.470 0.343 RESID 124 (D): CB 40.198 40.198 40.699 -0.501 RESID 124 (D): H 8.342 8.342 8.382 -0.040 RESID 125 (F): N 121.605 121.605 121.505 0.100 RESID 125 (F): HA 4.511 4.511 4.355 0.156 RESID 125 (F): C 176.641 176.641 175.281 1.360 RESID 125 (F): CA 56.208 56.208 58.869 -2.661 RESID 125 (F): CB 38.709 38.709 40.197 -1.488 RESID 125 (F): H 7.806 7.806 7.351 0.455 RESID 126 (E): N 120.745 120.745 125.453 -4.708 RESID 126 (E): HA 4.217 4.217 4.299 -0.082 RESID 126 (E): C 179.341 179.341 177.409 1.932 RESID 126 (E): CA 55.994 55.994 56.747 -0.753 RESID 126 (E): CB 30.893 30.893 30.499 0.394 RESID 126 (E): H 8.452 8.452 8.282 0.170 RESID 127 (L): N 123.653 123.653 125.290 -1.637 RESID 127 (L): HA 4.004 4.004 4.195 -0.191 RESID 127 (L): C 179.438 179.438 178.341 1.097 RESID 127 (L): CA 58.474 58.474 58.336 0.138 RESID 127 (L): CB 43.065 43.065 42.113 0.952 RESID 127 (L): H 8.395 8.395 8.389 0.006 RESID 128 (H): N 116.073 116.073 118.537 -2.464 RESID 128 (H): HA 4.001 4.001 4.214 -0.213 RESID 128 (H): C 177.697 177.697 177.517 0.180 RESID 128 (H): CA 59.863 59.863 60.501 -0.638 RESID 128 (H): CB 29.995 29.995 29.716 0.279 RESID 128 (H): H 8.911 8.911 7.910 1.001 RESID 129 (N): N 118.835 118.835 117.299 1.536 RESID 129 (N): HA 4.298 4.298 4.604 -0.306 RESID 129 (N): C 177.857 177.857 177.750 0.107 RESID 129 (N): CA 55.210 55.210 55.100 0.110 RESID 129 (N): CB 38.223 38.223 37.846 0.377 RESID 129 (N): H 6.621 6.621 7.517 -0.896 RESID 130 (F): N 121.265 121.265 122.296 -1.031 RESID 130 (F): HA 4.265 4.265 4.534 -0.269 RESID 130 (F): C 177.165 177.165 176.996 0.169 RESID 130 (F): CA 61.025 61.025 61.400 -0.375 RESID 130 (F): CB 39.731 39.731 39.260 0.471 RESID 130 (F): H 7.787 7.787 8.936 -1.149 RESID 131 (R): N 119.461 119.461 119.153 0.308 RESID 131 (R): HA 3.468 3.468 3.967 -0.499 RESID 131 (R): C 178.925 178.925 178.749 0.176 RESID 131 (R): CA 59.998 59.998 58.388 1.610 RESID 131 (R): CB 30.125 30.125 28.951 1.175 RESID 131 (R): H 8.896 8.896 8.726 0.170 RESID 132 (A): N 121.581 121.581 123.407 -1.826 RESID 132 (A): HA 4.075 4.075 4.456 -0.381 RESID 132 (A): C 180.711 180.711 179.135 1.576 RESID 132 (A): CA 54.921 54.921 54.269 0.652 RESID 132 (A): CB 17.632 17.632 18.645 -1.012 RESID 132 (A): H 7.396 7.396 7.447 -0.051 RESID 133 (L): N 119.857 119.857 120.347 -0.490 RESID 133 (L): HA 4.048 4.048 4.178 -0.130 RESID 133 (L): C 179.789 179.789 178.310 1.479 RESID 133 (L): CA 57.419 57.419 58.034 -0.615 RESID 133 (L): CB 42.038 42.038 42.019 0.019 RESID 133 (L): H 7.583 7.583 8.419 -0.836 RESID 134 (C): N 115.570 115.570 116.492 -0.922 RESID 134 (C): HA 3.823 3.823 4.288 -0.465 RESID 134 (C): C 178.409 178.409 176.879 1.530 RESID 134 (C): CA 64.044 64.044 61.275 2.769 RESID 134 (C): CB 26.908 26.908 26.367 0.541 RESID 134 (C): H 7.861 7.861 8.292 -0.431 RESID 135 (E): N 124.038 124.038 123.851 0.187 RESID 135 (E): HA 3.934 3.934 4.176 -0.242 RESID 135 (E): C 178.661 178.661 178.540 0.121 RESID 135 (E): CA 58.914 58.914 59.289 -0.375 RESID 135 (E): CB 29.255 29.255 29.510 -0.255 RESID 135 (E): H 7.791 7.791 7.620 0.171 RESID 136 (L): N 120.552 120.552 120.258 0.294 RESID 136 (L): HA 3.857 3.857 3.989 -0.132 RESID 136 (L): C 179.347 179.347 178.874 0.473 RESID 136 (L): CA 57.596 57.596 57.901 -0.305 RESID 136 (L): CB 41.456 41.456 42.005 -0.549 RESID 136 (L): H 7.440 7.440 8.013 -0.573 RESID 137 (E): N 114.580 114.580 117.233 -2.653 RESID 137 (E): HA 3.811 3.811 3.948 -0.137 RESID 137 (E): C 177.943 177.943 178.475 -0.532 RESID 137 (E): CA 56.935 56.935 58.442 -1.507 RESID 137 (E): CB 29.097 29.097 29.571 -0.474 RESID 137 (E): H 7.363 7.363 7.830 -0.467 RESID 138 (S): N 110.577 110.577 112.806 -2.229 RESID 138 (S): HA 4.103 4.103 4.173 -0.070 RESID 138 (S): C 175.808 175.808 176.008 -0.200 RESID 138 (S): CA 59.314 59.314 58.950 0.364 RESID 138 (S): CB 66.341 66.341 64.541 1.800 RESID 138 (S): H 7.731 7.731 8.008 -0.277 RESID 139 (G): N 112.370 112.370 111.845 0.525 RESID 139 (G): C 174.111 174.111 173.810 0.301 RESID 139 (G): CA 45.527 45.527 45.408 0.119 RESID 139 (G): H 7.997 7.997 8.230 -0.233 RESID 140 (I): N 123.665 123.665 115.948 7.717 RESID 140 (I): HA 4.147 4.147 4.647 -0.500 RESID 140 (I): CA 58.157 58.157 57.558 0.599 RESID 140 (I): CB 38.769 38.769 39.429 -0.660 RESID 140 (I): H 8.039 8.039 7.431 0.608 RESID 141 (P): HA 4.039 4.039 4.586 -0.547 RESID 141 (P): C 178.482 178.482 177.115 1.367 RESID 141 (P): CA 62.804 62.804 62.625 0.179 RESID 141 (P): CB 31.975 31.975 31.849 0.126 RESID 142 (A): N 128.827 128.827 128.211 0.616 RESID 142 (A): HA 4.058 4.058 4.044 0.014 RESID 142 (A): C 180.067 180.067 179.151 0.916 RESID 142 (A): CA 53.983 53.983 54.701 -0.718 RESID 142 (A): CB 18.781 18.781 18.510 0.271 RESID 142 (A): H 9.166 9.166 9.302 -0.136 RESID 143 (A): N 118.038 118.038 120.062 -2.024 RESID 143 (A): HA 4.079 4.079 4.120 -0.041 RESID 143 (A): C 178.775 178.775 178.345 0.430 RESID 143 (A): CA 54.036 54.036 54.068 -0.032 RESID 143 (A): CB 18.655 18.655 18.784 -0.129 RESID 143 (A): H 8.494 8.494 8.282 0.212 RESID 144 (E): N 114.118 114.118 117.053 -2.935 RESID 144 (E): HA 4.397 4.397 4.502 -0.105 RESID 144 (E): C 176.061 176.061 175.375 0.686 RESID 144 (E): CA 54.972 54.972 55.686 -0.714 RESID 144 (E): CB 30.716 30.716 30.143 0.573 RESID 144 (E): H 7.722 7.722 7.903 -0.181 RESID 145 (S): N 113.079 113.079 113.903 -0.824 RESID 145 (S): HA 4.591 4.591 5.065 -0.474 RESID 145 (S): C 173.880 173.880 173.002 0.878 RESID 145 (S): CA 57.641 57.641 57.318 0.323 RESID 145 (S): CB 64.948 64.948 66.814 -1.865 RESID 145 (S): H 7.335 7.335 7.481 -0.146 RESID 146 (Q): N 121.084 121.084 118.679 2.405 RESID 146 (Q): HA 4.507 4.507 4.741 -0.234 RESID 146 (Q): C 174.580 174.580 173.742 0.838 RESID 146 (Q): CA 54.282 54.282 54.729 -0.447 RESID 146 (Q): CB 31.119 31.119 33.331 -2.212 RESID 146 (Q): H 8.729 8.729 8.666 0.063 RESID 147 (I): N 125.168 125.168 123.845 1.323 RESID 147 (I): HA 4.896 4.896 5.082 -0.186 RESID 147 (I): C 175.032 175.032 173.784 1.248 RESID 147 (I): CA 59.471 59.471 59.230 0.241 RESID 147 (I): CB 38.420 38.420 40.706 -2.286 RESID 147 (I): H 8.883 8.883 8.708 0.175 RESID 148 (V): N 128.681 128.681 128.297 0.384 RESID 148 (V): HA 4.450 4.450 4.848 -0.398 RESID 148 (V): C 174.563 174.563 173.719 0.844 RESID 148 (V): CA 60.788 60.788 60.606 0.182 RESID 148 (V): CB 34.290 34.290 35.133 -0.843 RESID 148 (V): H 9.540 9.540 9.076 0.464 RESID 149 (Y): N 126.782 126.782 127.001 -0.219 RESID 149 (Y): HA 4.954 4.954 4.942 0.012 RESID 149 (Y): C 174.821 174.821 174.631 0.190 RESID 149 (Y): CA 55.326 55.326 56.620 -1.294 RESID 149 (Y): CB 41.734 41.734 42.484 -0.750 RESID 149 (Y): H 8.531 8.531 9.160 -0.629 RESID 150 (A): N 133.938 133.938 131.282 2.656 RESID 150 (A): HA 3.566 3.566 3.652 -0.086 RESID 150 (A): C 176.721 176.721 176.245 0.476 RESID 150 (A): CA 52.615 52.615 52.763 -0.148 RESID 150 (A): CB 15.629 15.629 17.387 -1.758 RESID 150 (A): H 8.859 8.859 8.877 -0.018 RESID 151 (E): N 106.551 106.551 113.401 -6.850 RESID 151 (E): HA 3.427 3.427 3.857 -0.430 RESID 151 (E): C 175.774 175.774 175.893 -0.119 RESID 151 (E): CA 57.574 57.574 57.734 -0.160 RESID 151 (E): CB 27.549 27.549 28.529 -0.980 RESID 151 (E): H 8.234 8.234 8.557 -0.323 RESID 152 (R): N 122.088 122.088 118.705 3.383 RESID 152 (R): HA 4.861 4.861 4.877 -0.016 RESID 152 (R): CA 52.541 52.541 53.100 -0.559 RESID 152 (R): CB 31.736 31.736 32.133 -0.397 RESID 152 (R): H 7.940 7.940 7.871 0.069 RESID 153 (P): HA 4.828 4.828 4.725 0.103 RESID 153 (P): C 177.060 177.060 176.406 0.654 RESID 153 (P): CA 61.661 61.661 62.589 -0.928 RESID 153 (P): CB 31.416 31.416 32.517 -1.101 RESID 154 (L): N 125.156 125.156 124.495 0.661 RESID 154 (L): HA 4.281 4.281 4.436 -0.155 RESID 154 (L): C 177.761 177.761 177.117 0.644 RESID 154 (L): CA 53.544 53.544 54.516 -0.972 RESID 154 (L): CB 39.677 39.677 40.341 -0.664 RESID 154 (L): H 8.886 8.886 8.548 0.338 RESID 155 (T): N 111.734 111.734 113.463 -1.729 RESID 155 (T): HA 4.334 4.334 4.456 -0.122 RESID 155 (T): C 174.355 174.355 175.464 -1.109 RESID 155 (T): CA 61.826 61.826 62.514 -0.688 RESID 155 (T): CB 69.814 69.814 70.134 -0.320 RESID 155 (T): H 8.000 8.000 8.154 -0.154 RESID 156 (D): N 121.645 121.645 125.360 -3.715 RESID 156 (D): HA 4.881 4.881 4.914 -0.033 RESID 156 (D): CA 52.666 52.666 53.865 -1.199 RESID 156 (D): CB 40.535 40.535 39.964 0.571 RESID 156 (D): H 7.662 7.662 8.365 -0.703 RESID 157 (N): HA 4.585 4.585 4.496 0.089 RESID 157 (N): C 176.048 176.048 175.088 0.960 RESID 157 (N): CA 54.889 54.889 54.589 0.300 RESID 157 (N): CB 38.879 38.879 38.327 0.552 RESID 158 (H): N 116.116 116.116 116.699 -0.583 RESID 158 (H): HA 4.910 4.910 4.710 0.200 RESID 158 (H): C 174.432 174.432 174.800 -0.368 RESID 158 (H): CA 55.464 55.464 56.510 -1.046 RESID 158 (H): CB 28.919 28.919 29.041 -0.122 RESID 158 (H): H 8.422 8.422 8.152 0.270 RESID 159 (R): N 120.591 120.591 119.851 0.740 RESID 159 (R): HA 4.292 4.292 4.725 -0.433 RESID 159 (R): C 176.068 176.068 175.441 0.627 RESID 159 (R): CA 54.829 54.829 54.381 0.448 RESID 159 (R): CB 31.660 31.660 33.202 -1.542 RESID 159 (R): H 7.092 7.092 7.594 -0.502 RESID 160 (S): N 118.074 118.074 117.056 1.018 RESID 160 (S): HA 4.947 4.947 4.916 0.031 RESID 160 (S): C 176.459 176.459 176.355 0.104 RESID 160 (S): CA 56.232 56.232 57.567 -1.335 RESID 160 (S): CB 65.085 65.085 64.494 0.591 RESID 160 (S): H 8.658 8.658 8.681 -0.023 RESID 161 (L): N 119.816 119.816 122.137 -2.321 RESID 161 (L): HA 3.948 3.948 4.153 -0.205 RESID 161 (L): C 180.140 180.140 178.652 1.488 RESID 161 (L): CA 58.003 58.003 57.942 0.061 RESID 161 (L): CB 39.545 39.545 41.061 -1.516 RESID 161 (L): H 8.404 8.404 8.651 -0.247 RESID 162 (A): N 119.775 119.775 120.386 -0.611 RESID 162 (A): HA 4.034 4.034 4.035 -0.001 RESID 162 (A): C 182.331 182.331 179.908 2.423 RESID 162 (A): CA 54.506 54.506 54.754 -0.248 RESID 162 (A): CB 17.924 17.924 17.931 -0.007 RESID 162 (A): H 8.637 8.637 8.077 0.560 RESID 163 (S): N 116.587 116.587 114.160 2.427 RESID 163 (S): HA 4.076 4.076 4.231 -0.155 RESID 163 (S): C 177.404 177.404 175.362 2.042 RESID 163 (S): CA 60.665 60.665 60.496 0.169 RESID 163 (S): CB 62.215 62.215 63.232 -1.017 RESID 163 (S): H 8.140 8.140 7.745 0.395 RESID 164 (Y): N 120.891 120.891 118.220 2.671 RESID 164 (Y): HA 4.465 4.465 4.567 -0.102 RESID 164 (Y): C 175.911 175.911 176.092 -0.181 RESID 164 (Y): CA 59.970 59.970 57.898 2.072 RESID 164 (Y): CB 39.150 39.150 39.205 -0.055 RESID 164 (Y): H 7.635 7.635 7.609 0.026 RESID 165 (G): N 106.365 106.365 107.823 -1.458 RESID 165 (G): C 173.834 173.834 174.852 -1.018 RESID 165 (G): CA 44.773 44.773 45.179 -0.406 RESID 165 (G): H 7.868 7.868 7.660 0.208 RESID 166 (L): N 119.882 119.882 121.310 -1.428 RESID 166 (L): HA 3.905 3.905 4.003 -0.098 RESID 166 (L): C 175.688 175.688 177.043 -1.355 RESID 166 (L): CA 55.780 55.780 54.582 1.198 RESID 166 (L): CB 42.281 42.281 39.313 2.968 RESID 166 (L): H 6.595 6.595 7.827 -1.232 RESID 167 (K): N 119.566 119.566 123.059 -3.493 RESID 167 (K): HA 4.447 4.447 4.366 0.081 RESID 167 (K): C 174.800 174.800 176.097 -1.297 RESID 167 (K): CA 53.843 53.843 55.382 -1.539 RESID 167 (K): CB 35.493 35.493 33.768 1.725 RESID 167 (K): H 8.570 8.570 7.968 0.602 RESID 168 (D): N 116.485 116.485 119.888 -3.403 RESID 168 (D): HA 4.140 4.140 4.456 -0.316 RESID 168 (D): C 177.544 177.544 177.635 -0.091 RESID 168 (D): CA 56.207 56.207 55.237 0.970 RESID 168 (D): CB 42.007 42.007 39.839 2.168 RESID 168 (D): H 8.054 8.054 8.303 -0.249 RESID 169 (G): N 114.942 114.942 114.207 0.735 RESID 169 (G): C 175.186 175.186 174.713 0.473 RESID 169 (G): CA 44.889 44.889 44.876 0.013 RESID 169 (G): H 9.146 9.146 9.049 0.097 RESID 170 (D): N 122.110 122.110 121.906 0.204 RESID 170 (D): HA 4.731 4.731 4.932 -0.201 RESID 170 (D): C 174.550 174.550 175.274 -0.724 RESID 170 (D): CA 54.913 54.913 54.229 0.684 RESID 170 (D): CB 42.308 42.308 42.812 -0.504 RESID 170 (D): H 8.001 8.001 8.044 -0.043 RESID 171 (V): N 117.379 117.379 119.178 -1.799 RESID 171 (V): HA 5.072 5.072 4.966 0.106 RESID 171 (V): C 176.316 176.316 175.474 0.842 RESID 171 (V): CA 59.735 59.735 60.798 -1.063 RESID 171 (V): CB 34.001 34.001 34.382 -0.381 RESID 171 (V): H 7.962 7.962 8.217 -0.255 RESID 172 (V): N 122.434 122.434 120.961 1.473 RESID 172 (V): HA 4.660 4.660 5.042 -0.382 RESID 172 (V): C 173.454 173.454 174.314 -0.860 RESID 172 (V): CA 59.462 59.462 59.727 -0.265 RESID 172 (V): CB 34.809 34.809 35.298 -0.489 RESID 172 (V): H 8.931 8.931 9.020 -0.089 RESID 173 (I): N 124.245 124.245 121.488 2.757 RESID 173 (I): HA 5.041 5.041 4.988 0.053 RESID 173 (I): C 174.643 174.643 174.379 0.264 RESID 173 (I): CA 59.098 59.098 59.896 -0.798 RESID 173 (I): CB 39.799 39.799 40.781 -0.982 RESID 173 (I): H 8.647 8.647 8.993 -0.346 RESID 174 (L): N 129.949 129.949 128.626 1.323 RESID 174 (L): HA 5.218 5.218 5.346 -0.128 RESID 174 (L): C 175.100 175.100 174.642 0.458 RESID 174 (L): CA 53.187 53.187 53.078 0.109 RESID 174 (L): CB 45.157 45.157 45.703 -0.546 RESID 174 (L): H 8.906 8.906 9.216 -0.310 RESID 175 (R): N 124.110 124.110 124.350 -0.240 RESID 175 (R): HA 5.037 5.037 5.330 -0.293 RESID 175 (R): C 174.849 174.849 174.803 0.046 RESID 175 (R): CA 54.087 54.087 54.566 -0.479 RESID 175 (R): CB 32.882 32.882 33.321 -0.439 RESID 175 (R): H 8.995 8.995 9.192 -0.197 N HA C CA CB H RESID 96 (I): 2.727 -0.573 1.275 -0.060 -2.921 -0.159 RESID 97 (E): 1.685 0.037 -0.307 -0.154 -0.483 -0.456 RESID 98 (G): 1.591 ----- 0.151 0.721 ----- 0.036 RESID 99 (R): 2.098 0.274 1.300 -1.554 0.665 -0.268 RESID 100 (H): 7.622 0.080 0.492 1.002 0.290 0.657 RESID 101 (M): 2.345 -0.291 -1.699 -0.086 0.089 -0.364 RESID 102 (L): 4.866 -0.462 2.340 -0.588 -2.806 0.722 RESID 103 (L): 0.237 -0.118 0.627 -0.648 -1.621 -0.540 RESID 104 (T): 1.710 -0.482 -1.692 0.653 -0.257 -0.617 RESID 105 (V): 2.309 0.086 1.202 -1.172 -2.216 -0.001 RESID 106 (Y): -0.547 -0.197 0.121 -0.397 -2.086 -0.468 RESID 107 (C): -2.434 0.245 0.005 -1.271 0.257 -0.280 RESID 108 (V): 2.244 0.032 2.646 -0.163 -1.147 -0.725 RESID 109 (R): -0.128 -0.502 1.930 1.462 -2.957 -0.024 RESID 110 (R): 0.781 -0.206 0.150 0.052 -0.819 -0.286 RESID 111 (D): -3.149 -0.339 0.653 0.033 -0.889 -0.476 RESID 112 (L): -4.612 -0.248 0.845 0.724 -1.198 0.317 RESID 113 (S): 3.517 -0.241 -1.337 0.828 0.334 0.162 RESID 114 (E): -1.485 0.957 1.734 -1.463 2.483 0.550 RESID 115 (V): -0.839 0.154 -0.023 -0.704 -0.845 0.019 RESID 116 (T): -0.623 0.422 0.689 -0.274 1.425 0.397 RESID 117 (F): -0.782 -0.022 -0.280 -1.035 -0.590 -0.059 RESID 118 (S): -0.631 -0.013 0.210 -1.206 -1.185 0.152 RESID 119 (L): -0.023 -0.128 -0.469 -0.341 0.887 -0.299 RESID 120 (Q): 2.231 -0.091 0.965 -0.175 -0.195 0.045 RESID 121 (V): 2.740 0.164 -0.309 -0.924 0.056 0.285 RESID 122 (D): 1.268 -0.375 -0.479 -1.201 -1.008 -2.201 RESID 123 (A): 1.693 -0.367 -1.032 0.097 -0.314 -0.353 RESID 124 (D): -3.706 -0.043 1.346 0.343 -0.501 -0.040 RESID 125 (F): 0.100 0.156 1.360 -2.661 -1.488 0.455 RESID 126 (E): -4.708 -0.082 1.932 -0.753 0.394 0.170 RESID 127 (L): -1.637 -0.191 1.097 0.138 0.952 0.006 RESID 128 (H): -2.464 -0.213 0.180 -0.638 0.279 1.001 RESID 129 (N): 1.536 -0.306 0.107 0.110 0.377 -0.896 RESID 130 (F): -1.031 -0.269 0.169 -0.375 0.471 -1.149 RESID 131 (R): 0.308 -0.499 0.176 1.610 1.175 0.170 RESID 132 (A): -1.826 -0.381 1.576 0.652 -1.012 -0.051 RESID 133 (L): -0.490 -0.130 1.479 -0.615 0.019 -0.836 RESID 134 (C): -0.922 -0.465 1.530 2.769 0.541 -0.431 RESID 135 (E): 0.187 -0.242 0.121 -0.375 -0.255 0.171 RESID 136 (L): 0.294 -0.132 0.473 -0.305 -0.549 -0.573 RESID 137 (E): -2.653 -0.137 -0.532 -1.507 -0.474 -0.467 RESID 138 (S): -2.229 -0.070 -0.200 0.364 1.800 -0.277 RESID 139 (G): 0.525 ----- 0.301 0.119 ----- -0.233 RESID 140 (I): 7.717 -0.500 ----- 0.599 -0.660 0.608 RESID 141 (P): ----- -0.547 1.367 0.179 0.126 ----- RESID 142 (A): 0.616 0.014 0.916 -0.718 0.271 -0.136 RESID 143 (A): -2.024 -0.041 0.430 -0.032 -0.129 0.212 RESID 144 (E): -2.935 -0.105 0.686 -0.714 0.573 -0.181 RESID 145 (S): -0.824 -0.474 0.878 0.323 -1.865 -0.146 RESID 146 (Q): 2.405 -0.234 0.838 -0.447 -2.212 0.063 RESID 147 (I): 1.323 -0.186 1.248 0.241 -2.286 0.175 RESID 148 (V): 0.384 -0.398 0.844 0.182 -0.843 0.464 RESID 149 (Y): -0.219 0.012 0.190 -1.294 -0.750 -0.629 RESID 150 (A): 2.656 -0.086 0.476 -0.148 -1.758 -0.018 RESID 151 (E): -6.850 -0.430 -0.119 -0.160 -0.980 -0.323 RESID 152 (R): 3.383 -0.016 ----- -0.559 -0.397 0.069 RESID 153 (P): ----- 0.103 0.654 -0.928 -1.101 ----- RESID 154 (L): 0.661 -0.155 0.644 -0.972 -0.664 0.338 RESID 155 (T): -1.729 -0.122 -1.109 -0.688 -0.320 -0.154 RESID 156 (D): -3.715 -0.033 ----- -1.199 0.571 -0.703 RESID 157 (N): ----- 0.089 0.960 0.300 0.552 ----- RESID 158 (H): -0.583 0.200 -0.368 -1.046 -0.122 0.270 RESID 159 (R): 0.740 -0.433 0.627 0.448 -1.542 -0.502 RESID 160 (S): 1.018 0.031 0.104 -1.335 0.591 -0.023 RESID 161 (L): -2.321 -0.205 1.488 0.061 -1.516 -0.247 RESID 162 (A): -0.611 -0.001 2.423 -0.248 -0.007 0.560 RESID 163 (S): 2.427 -0.155 2.042 0.169 -1.017 0.395 RESID 164 (Y): 2.671 -0.102 -0.181 2.072 -0.055 0.026 RESID 165 (G): -1.458 ----- -1.018 -0.406 ----- 0.208 RESID 166 (L): -1.428 -0.098 -1.355 1.198 2.968 -1.232 RESID 167 (K): -3.493 0.081 -1.297 -1.539 1.725 0.602 RESID 168 (D): -3.403 -0.316 -0.091 0.970 2.168 -0.249 RESID 169 (G): 0.735 ----- 0.473 0.013 ----- 0.097 RESID 170 (D): 0.204 -0.201 -0.724 0.684 -0.504 -0.043 RESID 171 (V): -1.799 0.106 0.842 -1.063 -0.381 -0.255 RESID 172 (V): 1.473 -0.382 -0.860 -0.265 -0.489 -0.089 RESID 173 (I): 2.757 0.053 0.264 -0.798 -0.982 -0.346 RESID 174 (L): 1.323 -0.128 0.458 0.109 -0.546 -0.310 RESID 175 (R): -0.240 -0.293 0.046 -0.479 -0.439 -0.197 DATA CS_STAT_INFO N RMS: 2.503 ppm Count: 77 Average Difference: -0.085 +/- 2.518 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 84 Average Difference: 0.094 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.043 ppm Count: 78 Average Difference: -0.435 +/- 0.954 ppm DATA CS_STAT_INFO CA RMS: 0.890 ppm Count: 81 Average Difference: 0.197 +/- 0.874 ppm DATA CS_STAT_INFO CB RMS: 1.224 ppm Count: 77 Average Difference: 0.378 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 77 Average Difference: 0.116 +/- 0.486 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 175.427 0.051 RESID 95 (H): CA 56.175 56.175 54.384 1.791 RESID 95 (H): CB 30.684 30.684 32.005 -1.321 RESID 96 (I): N 123.708 123.708 122.991 0.717 RESID 96 (I): HA 3.996 3.996 4.091 -0.095 RESID 96 (I): C 176.138 176.138 176.284 -0.146 RESID 96 (I): CA 60.581 60.581 62.131 -1.550 RESID 96 (I): CB 38.432 38.432 38.183 0.249 RESID 96 (I): H 8.059 8.059 8.448 -0.389 RESID 97 (E): N 125.458 125.458 127.661 -2.203 RESID 97 (E): HA 4.513 4.513 4.575 -0.062 RESID 97 (E): C 177.116 177.116 176.870 0.246 RESID 97 (E): CA 56.439 56.439 55.617 0.822 RESID 97 (E): CB 30.017 30.017 30.982 -0.965 RESID 97 (E): H 8.444 8.444 8.616 -0.172 RESID 98 (G): N 110.618 110.618 107.543 3.075 RESID 98 (G): C 174.104 174.104 174.099 0.005 RESID 98 (G): CA 45.110 45.110 44.524 0.586 RESID 98 (G): H 8.382 8.382 8.305 0.077 RESID 99 (R): N 120.507 120.507 118.688 1.819 RESID 99 (R): HA 4.202 4.202 4.471 -0.269 RESID 99 (R): C 175.895 175.895 174.559 1.336 RESID 99 (R): CA 55.354 55.354 55.214 0.140 RESID 99 (R): CB 30.396 30.396 30.926 -0.530 RESID 99 (R): H 8.133 8.133 8.516 -0.383 RESID 100 (H): N 119.799 119.799 113.866 5.933 RESID 100 (H): HA 4.867 4.867 4.769 0.098 RESID 100 (H): C 174.942 174.942 173.907 1.035 RESID 100 (H): CA 55.327 55.327 54.516 0.811 RESID 100 (H): CB 31.634 31.634 31.116 0.518 RESID 100 (H): H 7.957 7.957 7.291 0.666 RESID 101 (M): N 119.170 119.170 117.884 1.286 RESID 101 (M): HA 4.538 4.538 4.611 -0.073 RESID 101 (M): C 172.869 172.869 174.932 -2.063 RESID 101 (M): CA 54.364 54.364 54.638 -0.274 RESID 101 (M): CB 35.740 35.740 34.880 0.860 RESID 101 (M): H 8.809 8.809 8.788 0.021 RESID 102 (L): N 125.664 125.664 121.221 4.443 RESID 102 (L): HA 4.917 4.917 5.263 -0.346 RESID 102 (L): C 176.723 176.723 174.369 2.354 RESID 102 (L): CA 53.679 53.679 54.235 -0.556 RESID 102 (L): CB 42.939 42.939 45.275 -2.336 RESID 102 (L): H 9.121 9.121 8.328 0.793 RESID 103 (L): N 125.678 125.678 125.827 -0.149 RESID 103 (L): HA 4.978 4.978 5.162 -0.184 RESID 103 (L): C 176.426 176.426 175.950 0.476 RESID 103 (L): CA 52.540 52.540 53.190 -0.650 RESID 103 (L): CB 44.909 44.909 46.347 -1.438 RESID 103 (L): H 8.747 8.747 9.300 -0.553 RESID 104 (T): N 119.440 119.440 118.138 1.302 RESID 104 (T): HA 4.417 4.417 4.848 -0.431 RESID 104 (T): C 171.950 171.950 173.296 -1.346 RESID 104 (T): CA 62.365 62.365 62.221 0.144 RESID 104 (T): CB 69.608 69.608 70.197 -0.589 RESID 104 (T): H 8.416 8.416 8.993 -0.577 RESID 105 (V): N 127.426 127.426 124.069 3.357 RESID 105 (V): HA 4.559 4.559 4.569 -0.010 RESID 105 (V): C 174.685 174.685 173.662 1.023 RESID 105 (V): CA 60.031 60.031 60.484 -0.453 RESID 105 (V): CB 31.897 31.897 33.257 -1.359 RESID 105 (V): H 8.956 8.956 9.015 -0.059 RESID 106 (Y): N 127.513 127.513 129.583 -2.070 RESID 106 (Y): HA 4.801 4.801 4.900 -0.099 RESID 106 (Y): C 174.460 174.460 173.940 0.520 RESID 106 (Y): CA 55.620 55.620 56.228 -0.608 RESID 106 (Y): CB 38.878 38.878 40.196 -1.318 RESID 106 (Y): H 8.693 8.693 9.199 -0.506 RESID 107 (C): N 124.214 124.214 127.212 -2.998 RESID 107 (C): HA 5.482 5.482 4.952 0.530 RESID 107 (C): C 174.009 174.009 173.459 0.550 RESID 107 (C): CA 56.129 56.129 58.163 -2.034 RESID 107 (C): CB 28.919 28.919 29.058 -0.140 RESID 107 (C): H 8.931 8.931 9.160 -0.229 RESID 108 (V): N 127.025 127.025 126.842 0.183 RESID 108 (V): HA 4.487 4.487 4.509 -0.022 RESID 108 (V): C 176.608 176.608 174.573 2.035 RESID 108 (V): CA 61.041 61.041 61.696 -0.655 RESID 108 (V): CB 33.145 33.145 33.480 -0.335 RESID 108 (V): H 8.619 8.619 9.321 -0.702 RESID 109 (R): N 124.574 124.574 125.600 -1.026 RESID 109 (R): HA 4.353 4.353 4.828 -0.475 RESID 109 (R): C 178.919 178.919 177.286 1.633 RESID 109 (R): CA 56.248 56.248 54.295 1.953 RESID 109 (R): CB 31.000 31.000 33.402 -2.402 RESID 109 (R): H 8.626 8.626 8.762 -0.136 RESID 110 (R): N 121.981 121.981 123.385 -1.404 RESID 110 (R): HA 3.975 3.975 4.154 -0.179 RESID 110 (R): C 176.883 176.883 176.795 0.088 RESID 110 (R): CA 58.415 58.415 58.031 0.384 RESID 110 (R): CB 29.350 29.350 29.488 -0.138 RESID 110 (R): H 8.600 8.600 8.966 -0.366 RESID 111 (D): N 115.829 115.829 117.508 -1.679 RESID 111 (D): HA 4.328 4.328 4.620 -0.292 RESID 111 (D): C 176.670 176.670 176.036 0.634 RESID 111 (D): CA 53.132 53.132 53.951 -0.819 RESID 111 (D): CB 39.193 39.193 40.198 -1.005 RESID 111 (D): H 7.618 7.618 7.848 -0.230 RESID 112 (L): N 113.260 113.260 117.701 -4.441 RESID 112 (L): HA 3.784 3.784 3.988 -0.204 RESID 112 (L): C 177.162 177.162 176.134 1.028 RESID 112 (L): CA 56.737 56.737 55.432 1.305 RESID 112 (L): CB 38.223 38.223 39.554 -1.331 RESID 112 (L): H 8.031 8.031 7.506 0.525 RESID 113 (S): N 116.989 116.989 114.587 2.402 RESID 113 (S): HA 4.267 4.267 4.474 -0.207 RESID 113 (S): C 173.074 173.074 174.997 -1.923 RESID 113 (S): CA 58.927 58.927 58.112 0.815 RESID 113 (S): CB 63.590 63.590 63.311 0.279 RESID 113 (S): H 8.226 8.226 8.204 0.022 RESID 114 (E): N 118.423 118.423 118.670 -0.247 RESID 114 (E): HA 5.445 5.445 4.595 0.850 RESID 114 (E): C 176.914 176.914 175.109 1.805 RESID 114 (E): CA 54.456 54.456 55.596 -1.140 RESID 114 (E): CB 33.419 33.419 30.702 2.717 RESID 114 (E): H 8.278 8.278 7.773 0.505 RESID 115 (V): N 120.536 120.536 120.770 -0.234 RESID 115 (V): HA 4.476 4.476 4.328 0.148 RESID 115 (V): C 173.316 173.316 173.415 -0.099 RESID 115 (V): CA 60.669 60.669 60.898 -0.229 RESID 115 (V): CB 35.186 35.186 36.229 -1.043 RESID 115 (V): H 8.591 8.591 8.463 0.128 RESID 116 (T): N 120.039 120.039 121.028 -0.989 RESID 116 (T): HA 5.472 5.472 5.231 0.241 RESID 116 (T): C 173.805 173.805 173.350 0.455 RESID 116 (T): CA 59.714 59.714 59.990 -0.276 RESID 116 (T): CB 70.772 70.772 69.573 1.199 RESID 116 (T): H 8.286 8.286 7.937 0.349 RESID 117 (F): N 121.867 121.867 122.772 -0.905 RESID 117 (F): HA 4.894 4.894 4.932 -0.038 RESID 117 (F): C 172.895 172.895 172.880 0.015 RESID 117 (F): CA 55.477 55.477 56.114 -0.637 RESID 117 (F): CB 40.117 40.117 40.627 -0.510 RESID 117 (F): H 8.370 8.370 8.658 -0.288 RESID 118 (S): N 114.737 114.737 115.352 -0.615 RESID 118 (S): HA 5.466 5.466 5.465 0.001 RESID 118 (S): C 173.624 173.624 173.445 0.179 RESID 118 (S): CA 56.619 56.619 57.738 -1.119 RESID 118 (S): CB 65.014 65.014 66.064 -1.050 RESID 118 (S): H 8.637 8.637 8.555 0.082 RESID 119 (L): N 123.080 123.080 123.519 -0.439 RESID 119 (L): HA 4.697 4.697 4.835 -0.138 RESID 119 (L): C 174.640 174.640 174.845 -0.205 RESID 119 (L): CA 53.535 53.535 54.056 -0.521 RESID 119 (L): CB 46.771 46.771 46.316 0.455 RESID 119 (L): H 9.007 9.007 9.380 -0.373 RESID 120 (Q): N 123.739 123.739 122.036 1.703 RESID 120 (Q): HA 5.006 5.006 5.090 -0.084 RESID 120 (Q): C 175.709 175.709 174.743 0.966 RESID 120 (Q): CA 54.483 54.483 54.749 -0.266 RESID 120 (Q): CB 29.297 29.297 29.632 -0.335 RESID 120 (Q): H 8.479 8.479 8.464 0.015 RESID 121 (V): N 118.873 118.873 116.068 2.805 RESID 121 (V): HA 4.382 4.382 4.151 0.231 RESID 121 (V): C 173.572 173.572 173.791 -0.219 RESID 121 (V): CA 58.134 58.134 59.104 -0.970 RESID 121 (V): CB 35.283 35.283 35.741 -0.458 RESID 121 (V): H 8.846 8.846 8.701 0.145 RESID 122 (D): N 121.269 121.269 119.844 1.425 RESID 122 (D): HA 4.466 4.466 4.837 -0.371 RESID 122 (D): C 176.911 176.911 177.433 -0.522 RESID 122 (D): CA 52.878 52.878 52.903 -0.025 RESID 122 (D): CB 41.943 41.943 43.835 -1.892 RESID 122 (D): H 6.289 6.289 8.221 -1.932 RESID 123 (A): N 126.066 126.066 124.069 1.997 RESID 123 (A): HA 3.777 3.777 4.090 -0.313 RESID 123 (A): C 177.018 177.018 178.189 -1.171 RESID 123 (A): CA 54.607 54.607 54.735 -0.128 RESID 123 (A): CB 18.923 18.923 19.220 -0.297 RESID 123 (A): H 8.468 8.468 8.752 -0.284 RESID 124 (D): N 112.700 112.700 116.340 -3.640 RESID 124 (D): HA 4.662 4.662 4.630 0.032 RESID 124 (D): C 177.275 177.275 175.645 1.630 RESID 124 (D): CA 53.813 53.813 53.820 -0.007 RESID 124 (D): CB 40.198 40.198 41.024 -0.826 RESID 124 (D): H 8.342 8.342 8.078 0.264 RESID 125 (F): N 121.605 121.605 121.183 0.422 RESID 125 (F): HA 4.511 4.511 4.463 0.048 RESID 125 (F): C 176.641 176.641 174.889 1.752 RESID 125 (F): CA 56.208 56.208 58.179 -1.971 RESID 125 (F): CB 38.709 38.709 40.255 -1.546 RESID 125 (F): H 7.806 7.806 7.603 0.203 RESID 126 (E): N 120.745 120.745 126.416 -5.671 RESID 126 (E): HA 4.217 4.217 4.384 -0.167 RESID 126 (E): C 179.341 179.341 177.469 1.872 RESID 126 (E): CA 55.994 55.994 56.358 -0.364 RESID 126 (E): CB 30.893 30.893 30.556 0.337 RESID 126 (E): H 8.452 8.452 8.439 0.013 RESID 127 (L): N 123.653 123.653 124.681 -1.028 RESID 127 (L): HA 4.004 4.004 4.190 -0.186 RESID 127 (L): C 179.438 179.438 178.009 1.429 RESID 127 (L): CA 58.474 58.474 58.200 0.274 RESID 127 (L): CB 43.065 43.065 42.220 0.845 RESID 127 (L): H 8.395 8.395 8.707 -0.312 RESID 128 (H): N 116.073 116.073 118.581 -2.508 RESID 128 (H): HA 4.001 4.001 4.228 -0.227 RESID 128 (H): C 177.697 177.697 177.700 -0.003 RESID 128 (H): CA 59.863 59.863 59.938 -0.075 RESID 128 (H): CB 29.995 29.995 29.521 0.474 RESID 128 (H): H 8.911 8.911 7.757 1.154 RESID 129 (N): N 118.835 118.835 117.195 1.640 RESID 129 (N): HA 4.298 4.298 4.490 -0.192 RESID 129 (N): C 177.857 177.857 177.755 0.102 RESID 129 (N): CA 55.210 55.210 55.995 -0.785 RESID 129 (N): CB 38.223 38.223 37.815 0.408 RESID 129 (N): H 6.621 6.621 8.039 -1.418 RESID 130 (F): N 121.265 121.265 122.054 -0.789 RESID 130 (F): HA 4.265 4.265 4.580 -0.315 RESID 130 (F): C 177.165 177.165 176.876 0.289 RESID 130 (F): CA 61.025 61.025 61.324 -0.299 RESID 130 (F): CB 39.731 39.731 39.258 0.473 RESID 130 (F): H 7.787 7.787 8.729 -0.942 RESID 131 (R): N 119.461 119.461 119.057 0.404 RESID 131 (R): HA 3.468 3.468 3.809 -0.341 RESID 131 (R): C 178.925 178.925 178.308 0.617 RESID 131 (R): CA 59.998 59.998 59.087 0.911 RESID 131 (R): CB 30.125 30.125 29.326 0.799 RESID 131 (R): H 8.896 8.896 8.662 0.234 RESID 132 (A): N 121.581 121.581 122.992 -1.411 RESID 132 (A): HA 4.075 4.075 4.086 -0.011 RESID 132 (A): C 180.711 180.711 179.229 1.482 RESID 132 (A): CA 54.921 54.921 54.574 0.347 RESID 132 (A): CB 17.632 17.632 18.697 -1.065 RESID 132 (A): H 7.396 7.396 7.384 0.012 RESID 133 (L): N 119.857 119.857 119.761 0.096 RESID 133 (L): HA 4.048 4.048 4.183 -0.135 RESID 133 (L): C 179.789 179.789 178.270 1.519 RESID 133 (L): CA 57.419 57.419 57.659 -0.240 RESID 133 (L): CB 42.038 42.038 41.970 0.068 RESID 133 (L): H 7.583 7.583 8.328 -0.745 RESID 134 (C): N 115.570 115.570 117.287 -1.717 RESID 134 (C): HA 3.823 3.823 4.142 -0.319 RESID 134 (C): C 178.409 178.409 177.035 1.374 RESID 134 (C): CA 64.044 64.044 62.584 1.460 RESID 134 (C): CB 26.908 26.908 26.109 0.799 RESID 134 (C): H 7.861 7.861 8.384 -0.523 RESID 135 (E): N 124.038 124.038 122.389 1.649 RESID 135 (E): HA 3.934 3.934 4.050 -0.116 RESID 135 (E): C 178.661 178.661 178.577 0.084 RESID 135 (E): CA 58.914 58.914 59.333 -0.419 RESID 135 (E): CB 29.255 29.255 29.379 -0.124 RESID 135 (E): H 7.791 7.791 7.750 0.041 RESID 136 (L): N 120.552 120.552 119.761 0.791 RESID 136 (L): HA 3.857 3.857 4.003 -0.146 RESID 136 (L): C 179.347 179.347 178.447 0.900 RESID 136 (L): CA 57.596 57.596 57.871 -0.275 RESID 136 (L): CB 41.456 41.456 41.971 -0.515 RESID 136 (L): H 7.440 7.440 7.662 -0.222 RESID 137 (E): N 114.580 114.580 117.045 -2.465 RESID 137 (E): HA 3.811 3.811 3.949 -0.138 RESID 137 (E): C 177.943 177.943 177.979 -0.036 RESID 137 (E): CA 56.935 56.935 57.869 -0.934 RESID 137 (E): CB 29.097 29.097 29.242 -0.145 RESID 137 (E): H 7.363 7.363 7.610 -0.247 RESID 138 (S): N 110.577 110.577 112.863 -2.286 RESID 138 (S): HA 4.103 4.103 4.402 -0.299 RESID 138 (S): C 175.808 175.808 176.060 -0.252 RESID 138 (S): CA 59.314 59.314 58.788 0.527 RESID 138 (S): CB 66.341 66.341 64.847 1.494 RESID 138 (S): H 7.731 7.731 7.977 -0.246 RESID 139 (G): N 112.370 112.370 112.175 0.195 RESID 139 (G): C 174.111 174.111 173.622 0.489 RESID 139 (G): CA 45.527 45.527 45.802 -0.275 RESID 139 (G): H 7.997 7.997 8.321 -0.324 RESID 140 (I): N 123.665 123.665 116.313 7.352 RESID 140 (I): HA 4.147 4.147 4.619 -0.472 RESID 140 (I): CA 58.157 58.157 57.088 1.069 RESID 140 (I): CB 38.769 38.769 39.288 -0.519 RESID 140 (I): H 8.039 8.039 7.453 0.586 RESID 141 (P): HA 4.039 4.039 4.514 -0.475 RESID 141 (P): C 178.482 178.482 177.285 1.197 RESID 141 (P): CA 62.804 62.804 62.520 0.284 RESID 141 (P): CB 31.975 31.975 31.953 0.022 RESID 142 (A): N 128.827 128.827 129.478 -0.651 RESID 142 (A): HA 4.058 4.058 3.974 0.084 RESID 142 (A): C 180.067 180.067 178.740 1.327 RESID 142 (A): CA 53.983 53.983 54.483 -0.500 RESID 142 (A): CB 18.781 18.781 18.442 0.339 RESID 142 (A): H 9.166 9.166 9.374 -0.208 RESID 143 (A): N 118.038 118.038 119.893 -1.855 RESID 143 (A): HA 4.079 4.079 4.098 -0.019 RESID 143 (A): C 178.775 178.775 178.456 0.319 RESID 143 (A): CA 54.036 54.036 53.902 0.134 RESID 143 (A): CB 18.655 18.655 18.744 -0.089 RESID 143 (A): H 8.494 8.494 8.487 0.007 RESID 144 (E): N 114.118 114.118 118.092 -3.974 RESID 144 (E): HA 4.397 4.397 4.479 -0.082 RESID 144 (E): C 176.061 176.061 175.124 0.937 RESID 144 (E): CA 54.972 54.972 55.673 -0.701 RESID 144 (E): CB 30.716 30.716 29.571 1.145 RESID 144 (E): H 7.722 7.722 7.845 -0.123 RESID 145 (S): N 113.079 113.079 113.525 -0.446 RESID 145 (S): HA 4.591 4.591 4.946 -0.355 RESID 145 (S): C 173.880 173.880 172.915 0.965 RESID 145 (S): CA 57.641 57.641 56.360 1.281 RESID 145 (S): CB 64.948 64.948 65.244 -0.296 RESID 145 (S): H 7.335 7.335 7.483 -0.148 RESID 146 (Q): N 121.084 121.084 121.777 -0.693 RESID 146 (Q): HA 4.507 4.507 4.737 -0.230 RESID 146 (Q): C 174.580 174.580 173.648 0.932 RESID 146 (Q): CA 54.282 54.282 54.595 -0.313 RESID 146 (Q): CB 31.119 31.119 32.038 -0.920 RESID 146 (Q): H 8.729 8.729 8.703 0.026 RESID 147 (I): N 125.168 125.168 123.830 1.338 RESID 147 (I): HA 4.896 4.896 5.175 -0.279 RESID 147 (I): C 175.032 175.032 174.106 0.926 RESID 147 (I): CA 59.471 59.471 58.998 0.472 RESID 147 (I): CB 38.420 38.420 40.681 -2.261 RESID 147 (I): H 8.883 8.883 8.681 0.202 RESID 148 (V): N 128.681 128.681 123.070 5.611 RESID 148 (V): HA 4.450 4.450 5.141 -0.691 RESID 148 (V): C 174.563 174.563 173.131 1.432 RESID 148 (V): CA 60.788 60.788 59.282 1.506 RESID 148 (V): CB 34.290 34.290 35.531 -1.241 RESID 148 (V): H 9.540 9.540 9.119 0.421 RESID 149 (Y): N 126.782 126.782 125.516 1.266 RESID 149 (Y): HA 4.954 4.954 4.969 -0.015 RESID 149 (Y): C 174.821 174.821 174.959 -0.138 RESID 149 (Y): CA 55.326 55.326 56.410 -1.083 RESID 149 (Y): CB 41.734 41.734 41.893 -0.159 RESID 149 (Y): H 8.531 8.531 8.900 -0.369 RESID 150 (A): N 133.938 133.938 130.895 3.043 RESID 150 (A): HA 3.566 3.566 3.706 -0.140 RESID 150 (A): C 176.721 176.721 176.407 0.314 RESID 150 (A): CA 52.615 52.615 52.903 -0.288 RESID 150 (A): CB 15.629 15.629 16.744 -1.115 RESID 150 (A): H 8.859 8.859 9.256 -0.397 RESID 151 (E): N 106.551 106.551 112.529 -5.978 RESID 151 (E): HA 3.427 3.427 3.833 -0.406 RESID 151 (E): C 175.774 175.774 176.107 -0.333 RESID 151 (E): CA 57.574 57.574 57.895 -0.321 RESID 151 (E): CB 27.549 27.549 28.552 -1.003 RESID 151 (E): H 8.234 8.234 8.729 -0.495 RESID 152 (R): N 122.088 122.088 119.301 2.787 RESID 152 (R): HA 4.861 4.861 4.827 0.034 RESID 152 (R): CA 52.541 52.541 53.135 -0.594 RESID 152 (R): CB 31.736 31.736 31.470 0.266 RESID 152 (R): H 7.940 7.940 7.732 0.208 RESID 153 (P): HA 4.828 4.828 4.835 -0.007 RESID 153 (P): C 177.060 177.060 176.347 0.713 RESID 153 (P): CA 61.661 61.661 62.521 -0.860 RESID 153 (P): CB 31.416 31.416 32.552 -1.136 RESID 154 (L): N 125.156 125.156 123.913 1.243 RESID 154 (L): HA 4.281 4.281 4.472 -0.191 RESID 154 (L): C 177.761 177.761 177.346 0.415 RESID 154 (L): CA 53.544 53.544 54.469 -0.925 RESID 154 (L): CB 39.677 39.677 40.916 -1.238 RESID 154 (L): H 8.886 8.886 8.398 0.488 RESID 155 (T): N 111.734 111.734 115.371 -3.637 RESID 155 (T): HA 4.334 4.334 4.446 -0.112 RESID 155 (T): C 174.355 174.355 174.910 -0.555 RESID 155 (T): CA 61.826 61.826 62.252 -0.426 RESID 155 (T): CB 69.814 69.814 69.737 0.077 RESID 155 (T): H 8.000 8.000 8.692 -0.692 RESID 156 (D): N 121.645 121.645 123.673 -2.028 RESID 156 (D): HA 4.881 4.881 4.817 0.064 RESID 156 (D): CA 52.666 52.666 53.311 -0.645 RESID 156 (D): CB 40.535 40.535 40.953 -0.418 RESID 156 (D): H 7.662 7.662 8.004 -0.342 RESID 157 (N): HA 4.585 4.585 4.570 0.015 RESID 157 (N): C 176.048 176.048 176.523 -0.475 RESID 157 (N): CA 54.889 54.889 54.983 -0.094 RESID 157 (N): CB 38.879 38.879 38.701 0.178 RESID 158 (H): N 116.116 116.116 118.665 -2.549 RESID 158 (H): HA 4.910 4.910 4.452 0.458 RESID 158 (H): C 174.432 174.432 175.290 -0.858 RESID 158 (H): CA 55.464 55.464 57.290 -1.826 RESID 158 (H): CB 28.919 28.919 30.391 -1.472 RESID 158 (H): H 8.422 8.422 7.995 0.427 RESID 159 (R): N 120.591 120.591 119.536 1.055 RESID 159 (R): HA 4.292 4.292 4.364 -0.072 RESID 159 (R): C 176.068 176.068 175.456 0.612 RESID 159 (R): CA 54.829 54.829 55.067 -0.238 RESID 159 (R): CB 31.660 31.660 31.545 0.115 RESID 159 (R): H 7.092 7.092 7.607 -0.515 RESID 160 (S): N 118.074 118.074 116.467 1.607 RESID 160 (S): HA 4.947 4.947 4.839 0.108 RESID 160 (S): C 176.459 176.459 175.851 0.608 RESID 160 (S): CA 56.232 56.232 57.544 -1.312 RESID 160 (S): CB 65.085 65.085 64.663 0.422 RESID 160 (S): H 8.658 8.658 8.434 0.224 RESID 161 (L): N 119.816 119.816 121.402 -1.586 RESID 161 (L): HA 3.948 3.948 4.173 -0.225 RESID 161 (L): C 180.140 180.140 178.730 1.410 RESID 161 (L): CA 58.003 58.003 57.944 0.059 RESID 161 (L): CB 39.545 39.545 41.238 -1.693 RESID 161 (L): H 8.404 8.404 8.933 -0.529 RESID 162 (A): N 119.775 119.775 120.679 -0.904 RESID 162 (A): HA 4.034 4.034 4.025 0.009 RESID 162 (A): C 182.331 182.331 179.912 2.419 RESID 162 (A): CA 54.506 54.506 54.676 -0.170 RESID 162 (A): CB 17.924 17.924 17.919 0.005 RESID 162 (A): H 8.637 8.637 7.976 0.661 RESID 163 (S): N 116.587 116.587 114.373 2.214 RESID 163 (S): HA 4.076 4.076 4.215 -0.139 RESID 163 (S): C 177.404 177.404 175.857 1.547 RESID 163 (S): CA 60.665 60.665 60.514 0.151 RESID 163 (S): CB 62.215 62.215 63.197 -0.982 RESID 163 (S): H 8.140 8.140 7.740 0.400 RESID 164 (Y): N 120.891 120.891 119.572 1.319 RESID 164 (Y): HA 4.465 4.465 4.533 -0.068 RESID 164 (Y): C 175.911 175.911 175.813 0.098 RESID 164 (Y): CA 59.970 59.970 58.155 1.815 RESID 164 (Y): CB 39.150 39.150 38.956 0.194 RESID 164 (Y): H 7.635 7.635 7.598 0.037 RESID 165 (G): N 106.365 106.365 106.780 -0.415 RESID 165 (G): C 173.834 173.834 174.779 -0.945 RESID 165 (G): CA 44.773 44.773 45.119 -0.346 RESID 165 (G): H 7.868 7.868 7.570 0.298 RESID 166 (L): N 119.882 119.882 121.435 -1.553 RESID 166 (L): HA 3.905 3.905 4.059 -0.154 RESID 166 (L): C 175.688 175.688 177.225 -1.537 RESID 166 (L): CA 55.780 55.780 54.251 1.529 RESID 166 (L): CB 42.281 42.281 39.177 3.104 RESID 166 (L): H 6.595 6.595 7.907 -1.312 RESID 167 (K): N 119.566 119.566 124.361 -4.795 RESID 167 (K): HA 4.447 4.447 4.254 0.193 RESID 167 (K): C 174.800 174.800 175.831 -1.031 RESID 167 (K): CA 53.843 53.843 54.917 -1.074 RESID 167 (K): CB 35.493 35.493 33.306 2.187 RESID 167 (K): H 8.570 8.570 8.450 0.120 RESID 168 (D): N 116.485 116.485 119.049 -2.564 RESID 168 (D): HA 4.140 4.140 4.423 -0.283 RESID 168 (D): C 177.544 177.544 177.651 -0.107 RESID 168 (D): CA 56.207 56.207 55.142 1.065 RESID 168 (D): CB 42.007 42.007 40.053 1.954 RESID 168 (D): H 8.054 8.054 8.250 -0.196 RESID 169 (G): N 114.942 114.942 114.684 0.258 RESID 169 (G): C 175.186 175.186 174.843 0.343 RESID 169 (G): CA 44.889 44.889 44.845 0.044 RESID 169 (G): H 9.146 9.146 9.061 0.085 RESID 170 (D): N 122.110 122.110 121.609 0.501 RESID 170 (D): HA 4.731 4.731 4.868 -0.137 RESID 170 (D): C 174.550 174.550 174.964 -0.414 RESID 170 (D): CA 54.913 54.913 55.280 -0.367 RESID 170 (D): CB 42.308 42.308 42.599 -0.291 RESID 170 (D): H 8.001 8.001 8.016 -0.015 RESID 171 (V): N 117.379 117.379 120.733 -3.354 RESID 171 (V): HA 5.072 5.072 5.216 -0.144 RESID 171 (V): C 176.316 176.316 174.507 1.809 RESID 171 (V): CA 59.735 59.735 60.058 -0.323 RESID 171 (V): CB 34.001 34.001 34.815 -0.813 RESID 171 (V): H 7.962 7.962 8.218 -0.256 RESID 172 (V): N 122.434 122.434 123.744 -1.310 RESID 172 (V): HA 4.660 4.660 5.064 -0.404 RESID 172 (V): C 173.454 173.454 174.109 -0.655 RESID 172 (V): CA 59.462 59.462 59.453 0.009 RESID 172 (V): CB 34.809 34.809 34.720 0.089 RESID 172 (V): H 8.931 8.931 9.027 -0.096 RESID 173 (I): N 124.245 124.245 121.826 2.419 RESID 173 (I): HA 5.041 5.041 5.033 0.008 RESID 173 (I): C 174.643 174.643 174.257 0.386 RESID 173 (I): CA 59.098 59.098 59.919 -0.821 RESID 173 (I): CB 39.799 39.799 41.147 -1.348 RESID 173 (I): H 8.647 8.647 8.949 -0.302 RESID 174 (L): N 129.949 129.949 128.571 1.378 RESID 174 (L): HA 5.218 5.218 5.407 -0.189 RESID 174 (L): C 175.100 175.100 174.622 0.478 RESID 174 (L): CA 53.187 53.187 53.119 0.068 RESID 174 (L): CB 45.157 45.157 46.037 -0.880 RESID 174 (L): H 8.906 8.906 9.312 -0.406 RESID 175 (R): N 124.110 124.110 124.709 -0.599 RESID 175 (R): HA 5.037 5.037 5.043 -0.006 RESID 175 (R): C 174.849 174.849 174.853 -0.004 RESID 175 (R): CA 54.087 54.087 55.066 -0.978 RESID 175 (R): CB 32.882 32.882 32.399 0.483 RESID 175 (R): H 8.995 8.995 9.263 -0.268 N HA C CA CB H RESID 96 (I): 0.717 -0.095 -0.146 -1.550 0.249 -0.389 RESID 97 (E): -2.203 -0.062 0.246 0.822 -0.965 -0.172 RESID 98 (G): 3.075 ----- 0.005 0.586 ----- 0.077 RESID 99 (R): 1.819 -0.269 1.336 0.140 -0.530 -0.383 RESID 100 (H): 5.933 0.098 1.035 0.811 0.518 0.666 RESID 101 (M): 1.286 -0.073 -2.063 -0.274 0.860 0.021 RESID 102 (L): 4.443 -0.346 2.354 -0.556 -2.336 0.793 RESID 103 (L): -0.149 -0.184 0.476 -0.650 -1.438 -0.553 RESID 104 (T): 1.302 -0.431 -1.346 0.144 -0.589 -0.577 RESID 105 (V): 3.357 -0.010 1.023 -0.453 -1.359 -0.059 RESID 106 (Y): -2.070 -0.099 0.520 -0.608 -1.318 -0.506 RESID 107 (C): -2.998 0.530 0.550 -2.034 -0.140 -0.229 RESID 108 (V): 0.183 -0.022 2.035 -0.655 -0.335 -0.702 RESID 109 (R): -1.026 -0.475 1.633 1.953 -2.402 -0.136 RESID 110 (R): -1.404 -0.179 0.088 0.384 -0.138 -0.366 RESID 111 (D): -1.679 -0.292 0.634 -0.819 -1.005 -0.230 RESID 112 (L): -4.441 -0.204 1.028 1.305 -1.331 0.525 RESID 113 (S): 2.402 -0.207 -1.923 0.815 0.279 0.022 RESID 114 (E): -0.247 0.850 1.805 -1.140 2.717 0.505 RESID 115 (V): -0.234 0.148 -0.099 -0.229 -1.043 0.128 RESID 116 (T): -0.989 0.241 0.455 -0.276 1.199 0.349 RESID 117 (F): -0.905 -0.038 0.015 -0.637 -0.510 -0.288 RESID 118 (S): -0.615 0.001 0.179 -1.119 -1.050 0.082 RESID 119 (L): -0.439 -0.138 -0.205 -0.521 0.455 -0.373 RESID 120 (Q): 1.703 -0.084 0.966 -0.266 -0.335 0.015 RESID 121 (V): 2.805 0.231 -0.219 -0.970 -0.458 0.145 RESID 122 (D): 1.425 -0.371 -0.522 -0.025 -1.892 -1.932 RESID 123 (A): 1.997 -0.313 -1.171 -0.128 -0.297 -0.284 RESID 124 (D): -3.640 0.032 1.630 -0.007 -0.826 0.264 RESID 125 (F): 0.422 0.048 1.752 -1.971 -1.546 0.203 RESID 126 (E): -5.671 -0.167 1.872 -0.364 0.337 0.013 RESID 127 (L): -1.028 -0.186 1.429 0.274 0.845 -0.312 RESID 128 (H): -2.508 -0.227 -0.003 -0.075 0.474 1.154 RESID 129 (N): 1.640 -0.192 0.102 -0.785 0.408 -1.418 RESID 130 (F): -0.789 -0.315 0.289 -0.299 0.473 -0.942 RESID 131 (R): 0.404 -0.341 0.617 0.911 0.799 0.234 RESID 132 (A): -1.411 -0.011 1.482 0.347 -1.065 0.012 RESID 133 (L): 0.096 -0.135 1.519 -0.240 0.068 -0.745 RESID 134 (C): -1.717 -0.319 1.374 1.460 0.799 -0.523 RESID 135 (E): 1.649 -0.116 0.084 -0.419 -0.124 0.041 RESID 136 (L): 0.791 -0.146 0.900 -0.275 -0.515 -0.222 RESID 137 (E): -2.465 -0.138 -0.036 -0.934 -0.145 -0.247 RESID 138 (S): -2.286 -0.299 -0.252 0.527 1.494 -0.246 RESID 139 (G): 0.195 ----- 0.489 -0.275 ----- -0.324 RESID 140 (I): 7.352 -0.472 ----- 1.069 -0.519 0.586 RESID 141 (P): ----- -0.475 1.197 0.284 0.022 ----- RESID 142 (A): -0.651 0.084 1.327 -0.500 0.339 -0.208 RESID 143 (A): -1.855 -0.019 0.319 0.134 -0.089 0.007 RESID 144 (E): -3.974 -0.082 0.937 -0.701 1.145 -0.123 RESID 145 (S): -0.446 -0.355 0.965 1.281 -0.296 -0.148 RESID 146 (Q): -0.693 -0.230 0.932 -0.313 -0.920 0.026 RESID 147 (I): 1.338 -0.279 0.926 0.472 -2.261 0.202 RESID 148 (V): 5.611 -0.691 1.432 1.506 -1.241 0.421 RESID 149 (Y): 1.266 -0.015 -0.138 -1.083 -0.159 -0.369 RESID 150 (A): 3.043 -0.140 0.314 -0.288 -1.115 -0.397 RESID 151 (E): -5.978 -0.406 -0.333 -0.321 -1.003 -0.495 RESID 152 (R): 2.787 0.034 ----- -0.594 0.266 0.208 RESID 153 (P): ----- -0.007 0.713 -0.860 -1.136 ----- RESID 154 (L): 1.243 -0.191 0.415 -0.925 -1.238 0.488 RESID 155 (T): -3.637 -0.112 -0.555 -0.426 0.077 -0.692 RESID 156 (D): -2.028 0.064 ----- -0.645 -0.418 -0.342 RESID 157 (N): ----- 0.015 -0.475 -0.094 0.178 ----- RESID 158 (H): -2.549 0.458 -0.858 -1.826 -1.472 0.427 RESID 159 (R): 1.055 -0.072 0.612 -0.238 0.115 -0.515 RESID 160 (S): 1.607 0.108 0.608 -1.312 0.422 0.224 RESID 161 (L): -1.586 -0.225 1.410 0.059 -1.693 -0.529 RESID 162 (A): -0.904 0.009 2.419 -0.170 0.005 0.661 RESID 163 (S): 2.214 -0.139 1.547 0.151 -0.982 0.400 RESID 164 (Y): 1.319 -0.068 0.098 1.815 0.194 0.037 RESID 165 (G): -0.415 ----- -0.945 -0.346 ----- 0.298 RESID 166 (L): -1.553 -0.154 -1.537 1.529 3.104 -1.312 RESID 167 (K): -4.795 0.193 -1.031 -1.074 2.187 0.120 RESID 168 (D): -2.564 -0.283 -0.107 1.065 1.954 -0.196 RESID 169 (G): 0.258 ----- 0.343 0.044 ----- 0.085 RESID 170 (D): 0.501 -0.137 -0.414 -0.367 -0.291 -0.015 RESID 171 (V): -3.354 -0.144 1.809 -0.323 -0.813 -0.256 RESID 172 (V): -1.310 -0.404 -0.655 0.009 0.089 -0.096 RESID 173 (I): 2.419 0.008 0.386 -0.821 -1.348 -0.302 RESID 174 (L): 1.378 -0.189 0.478 0.068 -0.880 -0.406 RESID 175 (R): -0.599 -0.006 -0.004 -0.978 0.483 -0.268 DATA CS_STAT_INFO N RMS: 2.503 ppm Count: 77 Average Difference: 0.114 +/- 2.517 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 84 Average Difference: 0.084 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 1.041 ppm Count: 78 Average Difference: -0.437 +/- 0.951 ppm DATA CS_STAT_INFO CA RMS: 0.856 ppm Count: 81 Average Difference: 0.136 +/- 0.850 ppm DATA CS_STAT_INFO CB RMS: 1.093 ppm Count: 77 Average Difference: 0.264 +/- 1.067 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 77 Average Difference: 0.122 +/- 0.486 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 174.972 0.506 RESID 95 (H): CA 56.175 56.175 56.595 -0.420 RESID 95 (H): CB 30.684 30.684 30.056 0.628 RESID 96 (I): N 123.708 123.708 127.111 -3.403 RESID 96 (I): HA 3.996 3.996 4.272 -0.276 RESID 96 (I): C 176.138 176.138 175.244 0.894 RESID 96 (I): CA 60.581 60.581 60.761 -0.180 RESID 96 (I): CB 38.432 38.432 39.514 -1.083 RESID 96 (I): H 8.059 8.059 8.429 -0.370 RESID 97 (E): N 125.458 125.458 127.559 -2.101 RESID 97 (E): HA 4.513 4.513 4.408 0.105 RESID 97 (E): C 177.116 177.116 176.439 0.677 RESID 97 (E): CA 56.439 56.439 56.253 0.186 RESID 97 (E): CB 30.017 30.017 30.357 -0.340 RESID 97 (E): H 8.444 8.444 8.540 -0.096 RESID 98 (G): N 110.618 110.618 110.803 -0.185 RESID 98 (G): C 174.104 174.104 173.048 1.056 RESID 98 (G): CA 45.110 45.110 45.070 0.040 RESID 98 (G): H 8.382 8.382 8.011 0.371 RESID 99 (R): N 120.507 120.507 120.463 0.044 RESID 99 (R): HA 4.202 4.202 3.682 0.520 RESID 99 (R): C 175.895 175.895 174.420 1.475 RESID 99 (R): CA 55.354 55.354 56.874 -1.520 RESID 99 (R): CB 30.396 30.396 28.208 2.188 RESID 99 (R): H 8.133 8.133 8.367 -0.234 RESID 100 (H): N 119.799 119.799 117.194 2.605 RESID 100 (H): HA 4.867 4.867 4.667 0.200 RESID 100 (H): C 174.942 174.942 175.284 -0.342 RESID 100 (H): CA 55.327 55.327 54.576 0.751 RESID 100 (H): CB 31.634 31.634 31.394 0.240 RESID 100 (H): H 7.957 7.957 7.725 0.232 RESID 101 (M): N 119.170 119.170 118.058 1.112 RESID 101 (M): HA 4.538 4.538 4.762 -0.224 RESID 101 (M): C 172.869 172.869 174.198 -1.329 RESID 101 (M): CA 54.364 54.364 54.411 -0.047 RESID 101 (M): CB 35.740 35.740 36.562 -0.822 RESID 101 (M): H 8.809 8.809 9.095 -0.286 RESID 102 (L): N 125.664 125.664 121.818 3.846 RESID 102 (L): HA 4.917 4.917 5.403 -0.486 RESID 102 (L): C 176.723 176.723 174.309 2.414 RESID 102 (L): CA 53.679 53.679 53.981 -0.302 RESID 102 (L): CB 42.939 42.939 45.393 -2.454 RESID 102 (L): H 9.121 9.121 8.427 0.694 RESID 103 (L): N 125.678 125.678 125.653 0.025 RESID 103 (L): HA 4.978 4.978 4.917 0.061 RESID 103 (L): C 176.426 176.426 175.721 0.705 RESID 103 (L): CA 52.540 52.540 53.452 -0.912 RESID 103 (L): CB 44.909 44.909 46.639 -1.730 RESID 103 (L): H 8.747 8.747 9.179 -0.432 RESID 104 (T): N 119.440 119.440 118.449 0.991 RESID 104 (T): HA 4.417 4.417 4.811 -0.394 RESID 104 (T): C 171.950 171.950 173.300 -1.350 RESID 104 (T): CA 62.365 62.365 62.311 0.054 RESID 104 (T): CB 69.608 69.608 70.005 -0.397 RESID 104 (T): H 8.416 8.416 8.907 -0.491 RESID 105 (V): N 127.426 127.426 124.754 2.672 RESID 105 (V): HA 4.559 4.559 4.778 -0.219 RESID 105 (V): C 174.685 174.685 173.729 0.956 RESID 105 (V): CA 60.031 60.031 60.509 -0.478 RESID 105 (V): CB 31.897 31.897 33.460 -1.563 RESID 105 (V): H 8.956 8.956 8.978 -0.022 RESID 106 (Y): N 127.513 127.513 129.751 -2.238 RESID 106 (Y): HA 4.801 4.801 4.878 -0.076 RESID 106 (Y): C 174.460 174.460 173.978 0.482 RESID 106 (Y): CA 55.620 55.620 56.297 -0.677 RESID 106 (Y): CB 38.878 38.878 40.118 -1.240 RESID 106 (Y): H 8.693 8.693 9.347 -0.654 RESID 107 (C): N 124.214 124.214 128.062 -3.848 RESID 107 (C): HA 5.482 5.482 5.275 0.207 RESID 107 (C): C 174.009 174.009 173.266 0.743 RESID 107 (C): CA 56.129 56.129 56.753 -0.624 RESID 107 (C): CB 28.919 28.919 29.884 -0.965 RESID 107 (C): H 8.931 8.931 9.137 -0.206 RESID 108 (V): N 127.025 127.025 128.771 -1.746 RESID 108 (V): HA 4.487 4.487 4.540 -0.053 RESID 108 (V): C 176.608 176.608 174.740 1.868 RESID 108 (V): CA 61.041 61.041 61.162 -0.121 RESID 108 (V): CB 33.145 33.145 34.313 -1.168 RESID 108 (V): H 8.619 8.619 9.132 -0.513 RESID 109 (R): N 124.574 124.574 126.443 -1.869 RESID 109 (R): HA 4.353 4.353 4.718 -0.365 RESID 109 (R): C 178.919 178.919 176.618 2.301 RESID 109 (R): CA 56.248 56.248 55.085 1.163 RESID 109 (R): CB 31.000 31.000 34.010 -3.010 RESID 109 (R): H 8.626 8.626 8.777 -0.151 RESID 110 (R): N 121.981 121.981 123.334 -1.353 RESID 110 (R): HA 3.975 3.975 4.116 -0.141 RESID 110 (R): C 176.883 176.883 176.195 0.688 RESID 110 (R): CA 58.415 58.415 58.633 -0.218 RESID 110 (R): CB 29.350 29.350 30.105 -0.755 RESID 110 (R): H 8.600 8.600 8.898 -0.298 RESID 111 (D): N 115.829 115.829 117.847 -2.018 RESID 111 (D): HA 4.328 4.328 4.631 -0.303 RESID 111 (D): C 176.670 176.670 175.918 0.752 RESID 111 (D): CA 53.132 53.132 53.784 -0.652 RESID 111 (D): CB 39.193 39.193 39.708 -0.514 RESID 111 (D): H 7.618 7.618 8.392 -0.774 RESID 112 (L): N 113.260 113.260 117.412 -4.152 RESID 112 (L): HA 3.784 3.784 4.034 -0.250 RESID 112 (L): C 177.162 177.162 176.477 0.685 RESID 112 (L): CA 56.737 56.737 55.668 1.069 RESID 112 (L): CB 38.223 38.223 39.634 -1.411 RESID 112 (L): H 8.031 8.031 7.651 0.380 RESID 113 (S): N 116.989 116.989 113.682 3.307 RESID 113 (S): HA 4.267 4.267 4.426 -0.159 RESID 113 (S): C 173.074 173.074 174.788 -1.714 RESID 113 (S): CA 58.927 58.927 58.418 0.509 RESID 113 (S): CB 63.590 63.590 62.831 0.759 RESID 113 (S): H 8.226 8.226 8.209 0.017 RESID 114 (E): N 118.423 118.423 120.064 -1.641 RESID 114 (E): HA 5.445 5.445 4.523 0.922 RESID 114 (E): C 176.914 176.914 174.910 2.004 RESID 114 (E): CA 54.456 54.456 55.628 -1.172 RESID 114 (E): CB 33.419 33.419 30.960 2.459 RESID 114 (E): H 8.278 8.278 7.706 0.572 RESID 115 (V): N 120.536 120.536 121.484 -0.948 RESID 115 (V): HA 4.476 4.476 4.317 0.159 RESID 115 (V): C 173.316 173.316 173.425 -0.109 RESID 115 (V): CA 60.669 60.669 60.796 -0.127 RESID 115 (V): CB 35.186 35.186 35.859 -0.673 RESID 115 (V): H 8.591 8.591 8.363 0.228 RESID 116 (T): N 120.039 120.039 120.844 -0.805 RESID 116 (T): HA 5.472 5.472 5.160 0.312 RESID 116 (T): C 173.805 173.805 173.296 0.509 RESID 116 (T): CA 59.714 59.714 60.048 -0.334 RESID 116 (T): CB 70.772 70.772 69.745 1.028 RESID 116 (T): H 8.286 8.286 7.947 0.339 RESID 117 (F): N 121.867 121.867 123.519 -1.652 RESID 117 (F): HA 4.894 4.894 4.985 -0.091 RESID 117 (F): C 172.895 172.895 172.986 -0.091 RESID 117 (F): CA 55.477 55.477 55.820 -0.343 RESID 117 (F): CB 40.117 40.117 41.383 -1.266 RESID 117 (F): H 8.370 8.370 8.778 -0.408 RESID 118 (S): N 114.737 114.737 116.042 -1.305 RESID 118 (S): HA 5.466 5.466 5.314 0.152 RESID 118 (S): C 173.624 173.624 173.277 0.347 RESID 118 (S): CA 56.619 56.619 57.194 -0.576 RESID 118 (S): CB 65.014 65.014 66.073 -1.059 RESID 118 (S): H 8.637 8.637 8.408 0.229 RESID 119 (L): N 123.080 123.080 122.678 0.402 RESID 119 (L): HA 4.697 4.697 4.809 -0.112 RESID 119 (L): C 174.640 174.640 175.236 -0.596 RESID 119 (L): CA 53.535 53.535 54.251 -0.716 RESID 119 (L): CB 46.771 46.771 46.152 0.619 RESID 119 (L): H 9.007 9.007 9.247 -0.240 RESID 120 (Q): N 123.739 123.739 123.012 0.727 RESID 120 (Q): HA 5.006 5.006 4.964 0.042 RESID 120 (Q): C 175.709 175.709 175.186 0.523 RESID 120 (Q): CA 54.483 54.483 55.172 -0.689 RESID 120 (Q): CB 29.297 29.297 29.267 0.030 RESID 120 (Q): H 8.479 8.479 8.536 -0.057 RESID 121 (V): N 118.873 118.873 117.081 1.792 RESID 121 (V): HA 4.382 4.382 4.090 0.292 RESID 121 (V): C 173.572 173.572 173.544 0.028 RESID 121 (V): CA 58.134 58.134 59.085 -0.951 RESID 121 (V): CB 35.283 35.283 34.732 0.551 RESID 121 (V): H 8.846 8.846 8.828 0.018 RESID 122 (D): N 121.269 121.269 118.425 2.844 RESID 122 (D): HA 4.466 4.466 5.131 -0.665 RESID 122 (D): C 176.911 176.911 177.329 -0.418 RESID 122 (D): CA 52.878 52.878 52.907 -0.029 RESID 122 (D): CB 41.943 41.943 44.126 -2.183 RESID 122 (D): H 6.289 6.289 8.129 -1.840 RESID 123 (A): N 126.066 126.066 124.215 1.851 RESID 123 (A): HA 3.777 3.777 4.112 -0.335 RESID 123 (A): C 177.018 177.018 177.884 -0.866 RESID 123 (A): CA 54.607 54.607 54.806 -0.199 RESID 123 (A): CB 18.923 18.923 19.261 -0.338 RESID 123 (A): H 8.468 8.468 8.486 -0.018 RESID 124 (D): N 112.700 112.700 115.976 -3.276 RESID 124 (D): HA 4.662 4.662 4.733 -0.071 RESID 124 (D): C 177.275 177.275 175.336 1.939 RESID 124 (D): CA 53.813 53.813 53.065 0.748 RESID 124 (D): CB 40.198 40.198 40.480 -0.282 RESID 124 (D): H 8.342 8.342 8.245 0.097 RESID 125 (F): N 121.605 121.605 121.083 0.522 RESID 125 (F): HA 4.511 4.511 4.381 0.130 RESID 125 (F): C 176.641 176.641 175.273 1.368 RESID 125 (F): CA 56.208 56.208 58.688 -2.480 RESID 125 (F): CB 38.709 38.709 40.161 -1.452 RESID 125 (F): H 7.806 7.806 7.356 0.450 RESID 126 (E): N 120.745 120.745 126.034 -5.289 RESID 126 (E): HA 4.217 4.217 4.360 -0.143 RESID 126 (E): C 179.341 179.341 177.737 1.604 RESID 126 (E): CA 55.994 55.994 56.646 -0.652 RESID 126 (E): CB 30.893 30.893 30.590 0.303 RESID 126 (E): H 8.452 8.452 8.242 0.210 RESID 127 (L): N 123.653 123.653 123.770 -0.117 RESID 127 (L): HA 4.004 4.004 4.230 -0.226 RESID 127 (L): C 179.438 179.438 178.721 0.717 RESID 127 (L): CA 58.474 58.474 58.257 0.217 RESID 127 (L): CB 43.065 43.065 41.952 1.113 RESID 127 (L): H 8.395 8.395 8.692 -0.297 RESID 128 (H): N 116.073 116.073 119.473 -3.400 RESID 128 (H): HA 4.001 4.001 4.211 -0.210 RESID 128 (H): C 177.697 177.697 177.478 0.219 RESID 128 (H): CA 59.863 59.863 60.674 -0.811 RESID 128 (H): CB 29.995 29.995 29.803 0.192 RESID 128 (H): H 8.911 8.911 8.152 0.759 RESID 129 (N): N 118.835 118.835 117.335 1.500 RESID 129 (N): HA 4.298 4.298 4.506 -0.208 RESID 129 (N): C 177.857 177.857 177.663 0.194 RESID 129 (N): CA 55.210 55.210 55.695 -0.485 RESID 129 (N): CB 38.223 38.223 37.940 0.283 RESID 129 (N): H 6.621 6.621 8.125 -1.504 RESID 130 (F): N 121.265 121.265 121.885 -0.620 RESID 130 (F): HA 4.265 4.265 4.503 -0.238 RESID 130 (F): C 177.165 177.165 176.676 0.489 RESID 130 (F): CA 61.025 61.025 61.354 -0.329 RESID 130 (F): CB 39.731 39.731 39.221 0.510 RESID 130 (F): H 7.787 7.787 8.913 -1.126 RESID 131 (R): N 119.461 119.461 119.047 0.414 RESID 131 (R): HA 3.468 3.468 3.998 -0.530 RESID 131 (R): C 178.925 178.925 178.325 0.600 RESID 131 (R): CA 59.998 59.998 58.685 1.313 RESID 131 (R): CB 30.125 30.125 29.489 0.636 RESID 131 (R): H 8.896 8.896 8.602 0.294 RESID 132 (A): N 121.581 121.581 123.518 -1.937 RESID 132 (A): HA 4.075 4.075 4.171 -0.096 RESID 132 (A): C 180.711 180.711 179.524 1.187 RESID 132 (A): CA 54.921 54.921 54.545 0.376 RESID 132 (A): CB 17.632 17.632 18.565 -0.933 RESID 132 (A): H 7.396 7.396 7.464 -0.068 RESID 133 (L): N 119.857 119.857 119.362 0.495 RESID 133 (L): HA 4.048 4.048 4.047 0.001 RESID 133 (L): C 179.789 179.789 178.502 1.287 RESID 133 (L): CA 57.419 57.419 58.641 -1.222 RESID 133 (L): CB 42.038 42.038 41.858 0.180 RESID 133 (L): H 7.583 7.583 8.085 -0.502 RESID 134 (C): N 115.570 115.570 115.660 -0.090 RESID 134 (C): HA 3.823 3.823 4.183 -0.360 RESID 134 (C): C 178.409 178.409 176.628 1.781 RESID 134 (C): CA 64.044 64.044 61.527 2.517 RESID 134 (C): CB 26.908 26.908 27.474 -0.565 RESID 134 (C): H 7.861 7.861 8.182 -0.321 RESID 135 (E): N 124.038 124.038 123.019 1.019 RESID 135 (E): HA 3.934 3.934 3.998 -0.064 RESID 135 (E): C 178.661 178.661 178.353 0.308 RESID 135 (E): CA 58.914 58.914 59.368 -0.454 RESID 135 (E): CB 29.255 29.255 29.669 -0.415 RESID 135 (E): H 7.791 7.791 7.992 -0.201 RESID 136 (L): N 120.552 120.552 120.184 0.368 RESID 136 (L): HA 3.857 3.857 3.987 -0.130 RESID 136 (L): C 179.347 179.347 178.672 0.675 RESID 136 (L): CA 57.596 57.596 57.891 -0.295 RESID 136 (L): CB 41.456 41.456 41.926 -0.470 RESID 136 (L): H 7.440 7.440 7.854 -0.414 RESID 137 (E): N 114.580 114.580 116.969 -2.389 RESID 137 (E): HA 3.811 3.811 3.877 -0.066 RESID 137 (E): C 177.943 177.943 178.407 -0.464 RESID 137 (E): CA 56.935 56.935 58.076 -1.141 RESID 137 (E): CB 29.097 29.097 29.034 0.063 RESID 137 (E): H 7.363 7.363 7.718 -0.355 RESID 138 (S): N 110.577 110.577 113.458 -2.881 RESID 138 (S): HA 4.103 4.103 4.295 -0.192 RESID 138 (S): C 175.808 175.808 175.433 0.375 RESID 138 (S): CA 59.314 59.314 59.378 -0.064 RESID 138 (S): CB 66.341 66.341 64.164 2.177 RESID 138 (S): H 7.731 7.731 7.868 -0.137 RESID 139 (G): N 112.370 112.370 109.697 2.673 RESID 139 (G): C 174.111 174.111 173.981 0.130 RESID 139 (G): CA 45.527 45.527 45.678 -0.151 RESID 139 (G): H 7.997 7.997 7.956 0.041 RESID 140 (I): N 123.665 123.665 115.473 8.192 RESID 140 (I): HA 4.147 4.147 4.671 -0.524 RESID 140 (I): CA 58.157 58.157 57.508 0.649 RESID 140 (I): CB 38.769 38.769 39.783 -1.014 RESID 140 (I): H 8.039 8.039 7.426 0.613 RESID 141 (P): HA 4.039 4.039 4.602 -0.563 RESID 141 (P): C 178.482 178.482 177.310 1.172 RESID 141 (P): CA 62.804 62.804 62.379 0.425 RESID 141 (P): CB 31.975 31.975 32.116 -0.141 RESID 142 (A): N 128.827 128.827 128.021 0.806 RESID 142 (A): HA 4.058 4.058 4.149 -0.091 RESID 142 (A): C 180.067 180.067 179.353 0.714 RESID 142 (A): CA 53.983 53.983 54.566 -0.583 RESID 142 (A): CB 18.781 18.781 18.867 -0.086 RESID 142 (A): H 9.166 9.166 9.110 0.056 RESID 143 (A): N 118.038 118.038 119.857 -1.819 RESID 143 (A): HA 4.079 4.079 4.097 -0.018 RESID 143 (A): C 178.775 178.775 178.469 0.306 RESID 143 (A): CA 54.036 54.036 54.084 -0.048 RESID 143 (A): CB 18.655 18.655 18.555 0.100 RESID 143 (A): H 8.494 8.494 8.538 -0.044 RESID 144 (E): N 114.118 114.118 116.628 -2.510 RESID 144 (E): HA 4.397 4.397 4.560 -0.163 RESID 144 (E): C 176.061 176.061 175.410 0.651 RESID 144 (E): CA 54.972 54.972 55.846 -0.874 RESID 144 (E): CB 30.716 30.716 30.295 0.421 RESID 144 (E): H 7.722 7.722 7.904 -0.182 RESID 145 (S): N 113.079 113.079 113.084 -0.005 RESID 145 (S): HA 4.591 4.591 5.035 -0.444 RESID 145 (S): C 173.880 173.880 172.925 0.955 RESID 145 (S): CA 57.641 57.641 56.836 0.805 RESID 145 (S): CB 64.948 64.948 66.310 -1.362 RESID 145 (S): H 7.335 7.335 7.591 -0.256 RESID 146 (Q): N 121.084 121.084 117.559 3.525 RESID 146 (Q): HA 4.507 4.507 4.759 -0.252 RESID 146 (Q): C 174.580 174.580 173.442 1.138 RESID 146 (Q): CA 54.282 54.282 54.219 0.063 RESID 146 (Q): CB 31.119 31.119 32.222 -1.103 RESID 146 (Q): H 8.729 8.729 8.719 0.010 RESID 147 (I): N 125.168 125.168 122.672 2.496 RESID 147 (I): HA 4.896 4.896 5.070 -0.174 RESID 147 (I): C 175.032 175.032 173.804 1.228 RESID 147 (I): CA 59.471 59.471 59.313 0.158 RESID 147 (I): CB 38.420 38.420 40.606 -2.186 RESID 147 (I): H 8.883 8.883 8.671 0.212 RESID 148 (V): N 128.681 128.681 128.219 0.462 RESID 148 (V): HA 4.450 4.450 4.870 -0.420 RESID 148 (V): C 174.563 174.563 173.632 0.931 RESID 148 (V): CA 60.788 60.788 60.677 0.111 RESID 148 (V): CB 34.290 34.290 35.146 -0.856 RESID 148 (V): H 9.540 9.540 9.090 0.450 RESID 149 (Y): N 126.782 126.782 126.800 -0.018 RESID 149 (Y): HA 4.954 4.954 4.944 0.010 RESID 149 (Y): C 174.821 174.821 174.469 0.352 RESID 149 (Y): CA 55.326 55.326 56.804 -1.478 RESID 149 (Y): CB 41.734 41.734 42.573 -0.839 RESID 149 (Y): H 8.531 8.531 9.108 -0.577 RESID 150 (A): N 133.938 133.938 130.443 3.495 RESID 150 (A): HA 3.566 3.566 3.568 -0.002 RESID 150 (A): C 176.721 176.721 176.209 0.512 RESID 150 (A): CA 52.615 52.615 52.770 -0.155 RESID 150 (A): CB 15.629 15.629 16.590 -0.961 RESID 150 (A): H 8.859 8.859 8.855 0.004 RESID 151 (E): N 106.551 106.551 112.616 -6.065 RESID 151 (E): HA 3.427 3.427 3.804 -0.377 RESID 151 (E): C 175.774 175.774 175.907 -0.133 RESID 151 (E): CA 57.574 57.574 57.728 -0.154 RESID 151 (E): CB 27.549 27.549 28.555 -1.006 RESID 151 (E): H 8.234 8.234 8.488 -0.254 RESID 152 (R): N 122.088 122.088 118.332 3.756 RESID 152 (R): HA 4.861 4.861 4.877 -0.016 RESID 152 (R): CA 52.541 52.541 53.018 -0.477 RESID 152 (R): CB 31.736 31.736 32.437 -0.701 RESID 152 (R): H 7.940 7.940 7.783 0.157 RESID 153 (P): HA 4.828 4.828 4.758 0.070 RESID 153 (P): C 177.060 177.060 176.639 0.421 RESID 153 (P): CA 61.661 61.661 62.588 -0.927 RESID 153 (P): CB 31.416 31.416 32.496 -1.080 RESID 154 (L): N 125.156 125.156 124.584 0.572 RESID 154 (L): HA 4.281 4.281 4.433 -0.152 RESID 154 (L): C 177.761 177.761 177.504 0.257 RESID 154 (L): CA 53.544 53.544 54.348 -0.804 RESID 154 (L): CB 39.677 39.677 39.633 0.044 RESID 154 (L): H 8.886 8.886 8.631 0.255 RESID 155 (T): N 111.734 111.734 115.233 -3.499 RESID 155 (T): HA 4.334 4.334 4.201 0.133 RESID 155 (T): C 174.355 174.355 175.774 -1.419 RESID 155 (T): CA 61.826 61.826 64.091 -2.265 RESID 155 (T): CB 69.814 69.814 69.072 0.742 RESID 155 (T): H 8.000 8.000 8.105 -0.105 RESID 156 (D): N 121.645 121.645 123.793 -2.148 RESID 156 (D): HA 4.881 4.881 4.865 0.016 RESID 156 (D): CA 52.666 52.666 52.963 -0.297 RESID 156 (D): CB 40.535 40.535 40.767 -0.232 RESID 156 (D): H 7.662 7.662 7.933 -0.271 RESID 157 (N): HA 4.585 4.585 4.544 0.041 RESID 157 (N): C 176.048 176.048 176.111 -0.063 RESID 157 (N): CA 54.889 54.889 54.720 0.169 RESID 157 (N): CB 38.879 38.879 38.514 0.365 RESID 158 (H): N 116.116 116.116 119.056 -2.940 RESID 158 (H): HA 4.910 4.910 4.629 0.281 RESID 158 (H): C 174.432 174.432 175.625 -1.193 RESID 158 (H): CA 55.464 55.464 57.100 -1.636 RESID 158 (H): CB 28.919 28.919 30.207 -1.288 RESID 158 (H): H 8.422 8.422 8.008 0.414 RESID 159 (R): N 120.591 120.591 119.566 1.025 RESID 159 (R): HA 4.292 4.292 4.455 -0.163 RESID 159 (R): C 176.068 176.068 175.831 0.237 RESID 159 (R): CA 54.829 54.829 55.618 -0.789 RESID 159 (R): CB 31.660 31.660 31.948 -0.288 RESID 159 (R): H 7.092 7.092 7.623 -0.531 RESID 160 (S): N 118.074 118.074 115.700 2.374 RESID 160 (S): HA 4.947 4.947 4.931 0.016 RESID 160 (S): C 176.459 176.459 175.734 0.725 RESID 160 (S): CA 56.232 56.232 57.472 -1.240 RESID 160 (S): CB 65.085 65.085 64.827 0.258 RESID 160 (S): H 8.658 8.658 8.410 0.248 RESID 161 (L): N 119.816 119.816 121.365 -1.549 RESID 161 (L): HA 3.948 3.948 4.066 -0.118 RESID 161 (L): C 180.140 180.140 178.874 1.266 RESID 161 (L): CA 58.003 58.003 58.043 -0.040 RESID 161 (L): CB 39.545 39.545 41.305 -1.760 RESID 161 (L): H 8.404 8.404 8.750 -0.346 RESID 162 (A): N 119.775 119.775 120.452 -0.677 RESID 162 (A): HA 4.034 4.034 4.013 0.021 RESID 162 (A): C 182.331 182.331 179.862 2.469 RESID 162 (A): CA 54.506 54.506 54.710 -0.204 RESID 162 (A): CB 17.924 17.924 18.016 -0.092 RESID 162 (A): H 8.637 8.637 8.056 0.581 RESID 163 (S): N 116.587 116.587 114.408 2.179 RESID 163 (S): HA 4.076 4.076 4.215 -0.139 RESID 163 (S): C 177.404 177.404 175.821 1.583 RESID 163 (S): CA 60.665 60.665 60.623 0.042 RESID 163 (S): CB 62.215 62.215 63.247 -1.032 RESID 163 (S): H 8.140 8.140 7.971 0.169 RESID 164 (Y): N 120.891 120.891 119.352 1.539 RESID 164 (Y): HA 4.465 4.465 4.565 -0.100 RESID 164 (Y): C 175.911 175.911 175.502 0.409 RESID 164 (Y): CA 59.970 59.970 58.024 1.946 RESID 164 (Y): CB 39.150 39.150 39.242 -0.092 RESID 164 (Y): H 7.635 7.635 7.685 -0.050 RESID 165 (G): N 106.365 106.365 107.222 -0.857 RESID 165 (G): C 173.834 173.834 174.790 -0.956 RESID 165 (G): CA 44.773 44.773 45.263 -0.490 RESID 165 (G): H 7.868 7.868 7.677 0.191 RESID 166 (L): N 119.882 119.882 122.144 -2.262 RESID 166 (L): HA 3.905 3.905 3.954 -0.049 RESID 166 (L): C 175.688 175.688 176.643 -0.955 RESID 166 (L): CA 55.780 55.780 54.209 1.571 RESID 166 (L): CB 42.281 42.281 39.406 2.875 RESID 166 (L): H 6.595 6.595 7.843 -1.248 RESID 167 (K): N 119.566 119.566 122.838 -3.272 RESID 167 (K): HA 4.447 4.447 4.247 0.200 RESID 167 (K): C 174.800 174.800 176.338 -1.538 RESID 167 (K): CA 53.843 53.843 55.650 -1.807 RESID 167 (K): CB 35.493 35.493 33.087 2.406 RESID 167 (K): H 8.570 8.570 7.959 0.611 RESID 168 (D): N 116.485 116.485 121.664 -5.179 RESID 168 (D): HA 4.140 4.140 4.371 -0.231 RESID 168 (D): C 177.544 177.544 177.465 0.079 RESID 168 (D): CA 56.207 56.207 54.966 1.241 RESID 168 (D): CB 42.007 42.007 40.097 1.910 RESID 168 (D): H 8.054 8.054 8.282 -0.228 RESID 169 (G): N 114.942 114.942 113.995 0.947 RESID 169 (G): C 175.186 175.186 174.689 0.497 RESID 169 (G): CA 44.889 44.889 44.887 0.002 RESID 169 (G): H 9.146 9.146 9.003 0.143 RESID 170 (D): N 122.110 122.110 121.755 0.355 RESID 170 (D): HA 4.731 4.731 4.925 -0.194 RESID 170 (D): C 174.550 174.550 175.157 -0.607 RESID 170 (D): CA 54.913 54.913 54.495 0.418 RESID 170 (D): CB 42.308 42.308 43.109 -0.801 RESID 170 (D): H 8.001 8.001 8.009 -0.008 RESID 171 (V): N 117.379 117.379 120.877 -3.498 RESID 171 (V): HA 5.072 5.072 4.804 0.268 RESID 171 (V): C 176.316 176.316 175.578 0.738 RESID 171 (V): CA 59.735 59.735 61.374 -1.639 RESID 171 (V): CB 34.001 34.001 33.720 0.281 RESID 171 (V): H 7.962 7.962 8.366 -0.404 RESID 172 (V): N 122.434 122.434 125.455 -3.021 RESID 172 (V): HA 4.660 4.660 4.597 0.063 RESID 172 (V): C 173.454 173.454 174.715 -1.261 RESID 172 (V): CA 59.462 59.462 60.347 -0.885 RESID 172 (V): CB 34.809 34.809 34.467 0.342 RESID 172 (V): H 8.931 8.931 9.120 -0.189 RESID 173 (I): N 124.245 124.245 124.969 -0.724 RESID 173 (I): HA 5.041 5.041 4.871 0.170 RESID 173 (I): C 174.643 174.643 174.590 0.053 RESID 173 (I): CA 59.098 59.098 60.022 -0.924 RESID 173 (I): CB 39.799 39.799 39.936 -0.137 RESID 173 (I): H 8.647 8.647 9.210 -0.563 RESID 174 (L): N 129.949 129.949 129.099 0.850 RESID 174 (L): HA 5.218 5.218 4.994 0.224 RESID 174 (L): C 175.100 175.100 174.980 0.120 RESID 174 (L): CA 53.187 53.187 53.567 -0.380 RESID 174 (L): CB 45.157 45.157 44.631 0.526 RESID 174 (L): H 8.906 8.906 9.177 -0.271 RESID 175 (R): N 124.110 124.110 124.768 -0.658 RESID 175 (R): HA 5.037 5.037 4.855 0.182 RESID 175 (R): C 174.849 174.849 174.660 0.189 RESID 175 (R): CA 54.087 54.087 55.049 -0.962 RESID 175 (R): CB 32.882 32.882 32.853 0.028 RESID 175 (R): H 8.995 8.995 9.271 -0.276 N HA C CA CB H RESID 96 (I): -3.403 -0.276 0.894 -0.180 -1.083 -0.370 RESID 97 (E): -2.101 0.105 0.677 0.186 -0.340 -0.096 RESID 98 (G): -0.185 ----- 1.056 0.040 ----- 0.371 RESID 99 (R): 0.044 0.520 1.475 -1.520 2.188 -0.234 RESID 100 (H): 2.605 0.200 -0.342 0.751 0.240 0.232 RESID 101 (M): 1.112 -0.224 -1.329 -0.047 -0.822 -0.286 RESID 102 (L): 3.846 -0.486 2.414 -0.302 -2.454 0.694 RESID 103 (L): 0.025 0.061 0.705 -0.912 -1.730 -0.432 RESID 104 (T): 0.991 -0.394 -1.350 0.054 -0.397 -0.491 RESID 105 (V): 2.672 -0.219 0.956 -0.478 -1.563 -0.022 RESID 106 (Y): -2.238 -0.076 0.482 -0.677 -1.240 -0.654 RESID 107 (C): -3.848 0.207 0.743 -0.624 -0.965 -0.206 RESID 108 (V): -1.746 -0.053 1.868 -0.121 -1.168 -0.513 RESID 109 (R): -1.869 -0.365 2.301 1.163 -3.010 -0.151 RESID 110 (R): -1.353 -0.141 0.688 -0.218 -0.755 -0.298 RESID 111 (D): -2.018 -0.303 0.752 -0.652 -0.514 -0.774 RESID 112 (L): -4.152 -0.250 0.685 1.069 -1.411 0.380 RESID 113 (S): 3.307 -0.159 -1.714 0.509 0.759 0.017 RESID 114 (E): -1.641 0.922 2.004 -1.172 2.459 0.572 RESID 115 (V): -0.948 0.159 -0.109 -0.127 -0.673 0.228 RESID 116 (T): -0.805 0.312 0.509 -0.334 1.028 0.339 RESID 117 (F): -1.652 -0.091 -0.091 -0.343 -1.266 -0.408 RESID 118 (S): -1.305 0.152 0.347 -0.576 -1.059 0.229 RESID 119 (L): 0.402 -0.112 -0.596 -0.716 0.619 -0.240 RESID 120 (Q): 0.727 0.042 0.523 -0.689 0.030 -0.057 RESID 121 (V): 1.792 0.292 0.028 -0.951 0.551 0.018 RESID 122 (D): 2.844 -0.665 -0.418 -0.029 -2.183 -1.840 RESID 123 (A): 1.851 -0.335 -0.866 -0.199 -0.338 -0.018 RESID 124 (D): -3.276 -0.071 1.939 0.748 -0.282 0.097 RESID 125 (F): 0.522 0.130 1.368 -2.480 -1.452 0.450 RESID 126 (E): -5.289 -0.143 1.604 -0.652 0.303 0.210 RESID 127 (L): -0.117 -0.226 0.717 0.217 1.113 -0.297 RESID 128 (H): -3.400 -0.210 0.219 -0.811 0.192 0.759 RESID 129 (N): 1.500 -0.208 0.194 -0.485 0.283 -1.504 RESID 130 (F): -0.620 -0.238 0.489 -0.329 0.510 -1.126 RESID 131 (R): 0.414 -0.530 0.600 1.313 0.636 0.294 RESID 132 (A): -1.937 -0.096 1.187 0.376 -0.933 -0.068 RESID 133 (L): 0.495 0.001 1.287 -1.222 0.180 -0.502 RESID 134 (C): -0.090 -0.360 1.781 2.517 -0.565 -0.321 RESID 135 (E): 1.019 -0.064 0.308 -0.454 -0.415 -0.201 RESID 136 (L): 0.368 -0.130 0.675 -0.295 -0.470 -0.414 RESID 137 (E): -2.389 -0.066 -0.464 -1.141 0.063 -0.355 RESID 138 (S): -2.881 -0.192 0.375 -0.064 2.177 -0.137 RESID 139 (G): 2.673 ----- 0.130 -0.151 ----- 0.041 RESID 140 (I): 8.192 -0.524 ----- 0.649 -1.014 0.613 RESID 141 (P): ----- -0.563 1.172 0.425 -0.141 ----- RESID 142 (A): 0.806 -0.091 0.714 -0.583 -0.086 0.056 RESID 143 (A): -1.819 -0.018 0.306 -0.048 0.100 -0.044 RESID 144 (E): -2.510 -0.163 0.651 -0.874 0.421 -0.182 RESID 145 (S): -0.005 -0.444 0.955 0.805 -1.362 -0.256 RESID 146 (Q): 3.525 -0.252 1.138 0.063 -1.103 0.010 RESID 147 (I): 2.496 -0.174 1.228 0.158 -2.186 0.212 RESID 148 (V): 0.462 -0.420 0.931 0.111 -0.856 0.450 RESID 149 (Y): -0.018 0.010 0.352 -1.478 -0.839 -0.577 RESID 150 (A): 3.495 -0.002 0.512 -0.155 -0.961 0.004 RESID 151 (E): -6.065 -0.377 -0.133 -0.154 -1.006 -0.254 RESID 152 (R): 3.756 -0.016 ----- -0.477 -0.701 0.157 RESID 153 (P): ----- 0.070 0.421 -0.927 -1.080 ----- RESID 154 (L): 0.572 -0.152 0.257 -0.804 0.044 0.255 RESID 155 (T): -3.499 0.133 -1.419 -2.265 0.742 -0.105 RESID 156 (D): -2.148 0.016 ----- -0.297 -0.232 -0.271 RESID 157 (N): ----- 0.041 -0.063 0.169 0.365 ----- RESID 158 (H): -2.940 0.281 -1.193 -1.636 -1.288 0.414 RESID 159 (R): 1.025 -0.163 0.237 -0.789 -0.288 -0.531 RESID 160 (S): 2.374 0.016 0.725 -1.240 0.258 0.248 RESID 161 (L): -1.549 -0.118 1.266 -0.040 -1.760 -0.346 RESID 162 (A): -0.677 0.021 2.469 -0.204 -0.092 0.581 RESID 163 (S): 2.179 -0.139 1.583 0.042 -1.032 0.169 RESID 164 (Y): 1.539 -0.100 0.409 1.946 -0.092 -0.050 RESID 165 (G): -0.857 ----- -0.956 -0.490 ----- 0.191 RESID 166 (L): -2.262 -0.049 -0.955 1.571 2.875 -1.248 RESID 167 (K): -3.272 0.200 -1.538 -1.807 2.406 0.611 RESID 168 (D): -5.179 -0.231 0.079 1.241 1.910 -0.228 RESID 169 (G): 0.947 ----- 0.497 0.002 ----- 0.143 RESID 170 (D): 0.355 -0.194 -0.607 0.418 -0.801 -0.008 RESID 171 (V): -3.498 0.268 0.738 -1.639 0.281 -0.404 RESID 172 (V): -3.021 0.063 -1.261 -0.885 0.342 -0.189 RESID 173 (I): -0.724 0.170 0.053 -0.924 -0.137 -0.563 RESID 174 (L): 0.850 0.224 0.120 -0.380 0.526 -0.271 RESID 175 (R): -0.658 0.182 0.189 -0.962 0.028 -0.276 DATA CS_STAT_INFO N RMS: 2.498 ppm Count: 77 Average Difference: 0.366 +/- 2.487 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 84 Average Difference: 0.047 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 78 Average Difference: -0.437 +/- 0.929 ppm DATA CS_STAT_INFO CA RMS: 0.897 ppm Count: 81 Average Difference: 0.270 +/- 0.860 ppm DATA CS_STAT_INFO CB RMS: 1.147 ppm Count: 77 Average Difference: 0.258 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 77 Average Difference: 0.114 +/- 0.465 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 174.386 1.092 RESID 95 (H): CA 56.175 56.175 56.175 0.000 RESID 95 (H): CB 30.684 30.684 28.508 2.176 RESID 96 (I): N 123.708 123.708 120.230 3.478 RESID 96 (I): HA 3.996 3.996 4.317 -0.321 RESID 96 (I): C 176.138 176.138 175.953 0.185 RESID 96 (I): CA 60.581 60.581 61.654 -1.073 RESID 96 (I): CB 38.432 38.432 38.188 0.244 RESID 96 (I): H 8.059 8.059 8.036 0.023 RESID 97 (E): N 125.458 125.458 127.069 -1.611 RESID 97 (E): HA 4.513 4.513 4.654 -0.141 RESID 97 (E): C 177.116 177.116 175.056 2.060 RESID 97 (E): CA 56.439 56.439 56.421 0.018 RESID 97 (E): CB 30.017 30.017 31.430 -1.413 RESID 97 (E): H 8.444 8.444 8.873 -0.429 RESID 98 (G): N 110.618 110.618 110.156 0.462 RESID 98 (G): C 174.104 174.104 173.228 0.876 RESID 98 (G): CA 45.110 45.110 45.208 -0.098 RESID 98 (G): H 8.382 8.382 8.333 0.049 RESID 99 (R): N 120.507 120.507 122.303 -1.796 RESID 99 (R): HA 4.202 4.202 4.389 -0.187 RESID 99 (R): C 175.895 175.895 175.086 0.809 RESID 99 (R): CA 55.354 55.354 54.883 0.471 RESID 99 (R): CB 30.396 30.396 29.303 1.093 RESID 99 (R): H 8.133 8.133 8.166 -0.033 RESID 100 (H): N 119.799 119.799 119.714 0.085 RESID 100 (H): HA 4.867 4.867 4.813 0.054 RESID 100 (H): C 174.942 174.942 174.453 0.489 RESID 100 (H): CA 55.327 55.327 55.157 0.169 RESID 100 (H): CB 31.634 31.634 33.006 -1.372 RESID 100 (H): H 7.957 7.957 7.649 0.308 RESID 101 (M): N 119.170 119.170 116.863 2.307 RESID 101 (M): HA 4.538 4.538 4.982 -0.444 RESID 101 (M): C 172.869 172.869 173.523 -0.654 RESID 101 (M): CA 54.364 54.364 54.322 0.042 RESID 101 (M): CB 35.740 35.740 36.186 -0.446 RESID 101 (M): H 8.809 8.809 9.268 -0.459 RESID 102 (L): N 125.664 125.664 122.127 3.537 RESID 102 (L): HA 4.917 4.917 5.410 -0.493 RESID 102 (L): C 176.723 176.723 174.403 2.320 RESID 102 (L): CA 53.679 53.679 53.912 -0.233 RESID 102 (L): CB 42.939 42.939 45.296 -2.357 RESID 102 (L): H 9.121 9.121 8.501 0.620 RESID 103 (L): N 125.678 125.678 125.627 0.051 RESID 103 (L): HA 4.978 4.978 4.954 0.024 RESID 103 (L): C 176.426 176.426 175.785 0.641 RESID 103 (L): CA 52.540 52.540 53.367 -0.827 RESID 103 (L): CB 44.909 44.909 46.330 -1.421 RESID 103 (L): H 8.747 8.747 9.340 -0.593 RESID 104 (T): N 119.440 119.440 117.782 1.658 RESID 104 (T): HA 4.417 4.417 4.948 -0.531 RESID 104 (T): C 171.950 171.950 173.477 -1.527 RESID 104 (T): CA 62.365 62.365 61.802 0.563 RESID 104 (T): CB 69.608 69.608 70.072 -0.464 RESID 104 (T): H 8.416 8.416 8.885 -0.469 RESID 105 (V): N 127.426 127.426 125.344 2.082 RESID 105 (V): HA 4.559 4.559 4.667 -0.108 RESID 105 (V): C 174.685 174.685 173.386 1.299 RESID 105 (V): CA 60.031 60.031 60.809 -0.777 RESID 105 (V): CB 31.897 31.897 34.429 -2.532 RESID 105 (V): H 8.956 8.956 9.074 -0.118 RESID 106 (Y): N 127.513 127.513 128.707 -1.194 RESID 106 (Y): HA 4.801 4.801 5.023 -0.222 RESID 106 (Y): C 174.460 174.460 173.998 0.462 RESID 106 (Y): CA 55.620 55.620 56.080 -0.460 RESID 106 (Y): CB 38.878 38.878 40.770 -1.892 RESID 106 (Y): H 8.693 8.693 9.325 -0.632 RESID 107 (C): N 124.214 124.214 126.907 -2.693 RESID 107 (C): HA 5.482 5.482 5.317 0.165 RESID 107 (C): C 174.009 174.009 173.985 0.024 RESID 107 (C): CA 56.129 56.129 56.805 -0.676 RESID 107 (C): CB 28.919 28.919 29.122 -0.202 RESID 107 (C): H 8.931 8.931 9.053 -0.122 RESID 108 (V): N 127.025 127.025 125.059 1.966 RESID 108 (V): HA 4.487 4.487 4.487 -0.000 RESID 108 (V): C 176.608 176.608 174.408 2.200 RESID 108 (V): CA 61.041 61.041 61.007 0.034 RESID 108 (V): CB 33.145 33.145 34.324 -1.179 RESID 108 (V): H 8.619 8.619 9.112 -0.493 RESID 109 (R): N 124.574 124.574 126.594 -2.020 RESID 109 (R): HA 4.353 4.353 4.622 -0.269 RESID 109 (R): C 178.919 178.919 176.701 2.218 RESID 109 (R): CA 56.248 56.248 54.550 1.698 RESID 109 (R): CB 31.000 31.000 33.380 -2.380 RESID 109 (R): H 8.626 8.626 8.778 -0.152 RESID 110 (R): N 121.981 121.981 122.089 -0.108 RESID 110 (R): HA 3.975 3.975 4.170 -0.195 RESID 110 (R): C 176.883 176.883 175.917 0.966 RESID 110 (R): CA 58.415 58.415 58.310 0.105 RESID 110 (R): CB 29.350 29.350 30.200 -0.850 RESID 110 (R): H 8.600 8.600 8.755 -0.155 RESID 111 (D): N 115.829 115.829 118.619 -2.790 RESID 111 (D): HA 4.328 4.328 4.676 -0.348 RESID 111 (D): C 176.670 176.670 175.969 0.701 RESID 111 (D): CA 53.132 53.132 54.011 -0.879 RESID 111 (D): CB 39.193 39.193 40.139 -0.946 RESID 111 (D): H 7.618 7.618 8.197 -0.579 RESID 112 (L): N 113.260 113.260 117.085 -3.825 RESID 112 (L): HA 3.784 3.784 4.024 -0.240 RESID 112 (L): C 177.162 177.162 176.507 0.655 RESID 112 (L): CA 56.737 56.737 55.571 1.166 RESID 112 (L): CB 38.223 38.223 39.761 -1.538 RESID 112 (L): H 8.031 8.031 7.620 0.411 RESID 113 (S): N 116.989 116.989 113.431 3.558 RESID 113 (S): HA 4.267 4.267 4.456 -0.189 RESID 113 (S): C 173.074 173.074 174.502 -1.428 RESID 113 (S): CA 58.927 58.927 58.340 0.587 RESID 113 (S): CB 63.590 63.590 62.836 0.755 RESID 113 (S): H 8.226 8.226 8.229 -0.003 RESID 114 (E): N 118.423 118.423 119.128 -0.705 RESID 114 (E): HA 5.445 5.445 4.435 1.010 RESID 114 (E): C 176.914 176.914 174.982 1.932 RESID 114 (E): CA 54.456 54.456 55.737 -1.281 RESID 114 (E): CB 33.419 33.419 30.831 2.588 RESID 114 (E): H 8.278 8.278 7.674 0.604 RESID 115 (V): N 120.536 120.536 121.662 -1.126 RESID 115 (V): HA 4.476 4.476 4.263 0.213 RESID 115 (V): C 173.316 173.316 173.369 -0.053 RESID 115 (V): CA 60.669 60.669 60.203 0.466 RESID 115 (V): CB 35.186 35.186 35.802 -0.616 RESID 115 (V): H 8.591 8.591 8.508 0.083 RESID 116 (T): N 120.039 120.039 119.622 0.417 RESID 116 (T): HA 5.472 5.472 5.139 0.333 RESID 116 (T): C 173.805 173.805 173.301 0.504 RESID 116 (T): CA 59.714 59.714 60.092 -0.378 RESID 116 (T): CB 70.772 70.772 69.718 1.054 RESID 116 (T): H 8.286 8.286 7.933 0.353 RESID 117 (F): N 121.867 121.867 122.010 -0.143 RESID 117 (F): HA 4.894 4.894 4.901 -0.007 RESID 117 (F): C 172.895 172.895 172.813 0.082 RESID 117 (F): CA 55.477 55.477 56.294 -0.817 RESID 117 (F): CB 40.117 40.117 40.740 -0.623 RESID 117 (F): H 8.370 8.370 8.590 -0.220 RESID 118 (S): N 114.737 114.737 115.836 -1.099 RESID 118 (S): HA 5.466 5.466 5.457 0.009 RESID 118 (S): C 173.624 173.624 173.470 0.154 RESID 118 (S): CA 56.619 56.619 57.767 -1.149 RESID 118 (S): CB 65.014 65.014 66.140 -1.126 RESID 118 (S): H 8.637 8.637 8.422 0.215 RESID 119 (L): N 123.080 123.080 122.951 0.129 RESID 119 (L): HA 4.697 4.697 4.775 -0.078 RESID 119 (L): C 174.640 174.640 175.038 -0.398 RESID 119 (L): CA 53.535 53.535 54.028 -0.493 RESID 119 (L): CB 46.771 46.771 45.953 0.818 RESID 119 (L): H 9.007 9.007 9.272 -0.265 RESID 120 (Q): N 123.739 123.739 123.797 -0.058 RESID 120 (Q): HA 5.006 5.006 5.077 -0.071 RESID 120 (Q): C 175.709 175.709 174.867 0.842 RESID 120 (Q): CA 54.483 54.483 55.045 -0.562 RESID 120 (Q): CB 29.297 29.297 30.058 -0.761 RESID 120 (Q): H 8.479 8.479 8.513 -0.034 RESID 121 (V): N 118.873 118.873 119.088 -0.215 RESID 121 (V): HA 4.382 4.382 4.050 0.332 RESID 121 (V): C 173.572 173.572 173.580 -0.008 RESID 121 (V): CA 58.134 58.134 59.034 -0.900 RESID 121 (V): CB 35.283 35.283 35.654 -0.370 RESID 121 (V): H 8.846 8.846 8.837 0.009 RESID 122 (D): N 121.269 121.269 120.338 0.931 RESID 122 (D): HA 4.466 4.466 4.949 -0.483 RESID 122 (D): C 176.911 176.911 177.251 -0.340 RESID 122 (D): CA 52.878 52.878 53.782 -0.904 RESID 122 (D): CB 41.943 41.943 43.431 -1.488 RESID 122 (D): H 6.289 6.289 8.190 -1.901 RESID 123 (A): N 126.066 126.066 124.673 1.393 RESID 123 (A): HA 3.777 3.777 4.135 -0.358 RESID 123 (A): C 177.018 177.018 178.139 -1.121 RESID 123 (A): CA 54.607 54.607 54.596 0.011 RESID 123 (A): CB 18.923 18.923 19.129 -0.206 RESID 123 (A): H 8.468 8.468 8.911 -0.443 RESID 124 (D): N 112.700 112.700 116.739 -4.039 RESID 124 (D): HA 4.662 4.662 4.607 0.055 RESID 124 (D): C 177.275 177.275 175.853 1.422 RESID 124 (D): CA 53.813 53.813 54.046 -0.233 RESID 124 (D): CB 40.198 40.198 41.088 -0.890 RESID 124 (D): H 8.342 8.342 8.202 0.140 RESID 125 (F): N 121.605 121.605 121.478 0.127 RESID 125 (F): HA 4.511 4.511 4.366 0.145 RESID 125 (F): C 176.641 176.641 175.111 1.530 RESID 125 (F): CA 56.208 56.208 57.745 -1.537 RESID 125 (F): CB 38.709 38.709 40.585 -1.876 RESID 125 (F): H 7.806 7.806 7.450 0.356 RESID 126 (E): N 120.745 120.745 126.862 -6.117 RESID 126 (E): HA 4.217 4.217 4.493 -0.276 RESID 126 (E): C 179.341 179.341 177.046 2.295 RESID 126 (E): CA 55.994 55.994 55.417 0.577 RESID 126 (E): CB 30.893 30.893 30.483 0.409 RESID 126 (E): H 8.452 8.452 8.284 0.168 RESID 127 (L): N 123.653 123.653 123.398 0.255 RESID 127 (L): HA 4.004 4.004 4.254 -0.250 RESID 127 (L): C 179.438 179.438 177.974 1.464 RESID 127 (L): CA 58.474 58.474 57.657 0.817 RESID 127 (L): CB 43.065 43.065 41.795 1.270 RESID 127 (L): H 8.395 8.395 8.840 -0.445 RESID 128 (H): N 116.073 116.073 118.639 -2.566 RESID 128 (H): HA 4.001 4.001 4.224 -0.223 RESID 128 (H): C 177.697 177.697 177.578 0.119 RESID 128 (H): CA 59.863 59.863 60.339 -0.476 RESID 128 (H): CB 29.995 29.995 29.885 0.110 RESID 128 (H): H 8.911 8.911 8.171 0.740 RESID 129 (N): N 118.835 118.835 116.980 1.855 RESID 129 (N): HA 4.298 4.298 4.458 -0.160 RESID 129 (N): C 177.857 177.857 177.447 0.410 RESID 129 (N): CA 55.210 55.210 55.017 0.193 RESID 129 (N): CB 38.223 38.223 37.734 0.489 RESID 129 (N): H 6.621 6.621 7.543 -0.922 RESID 130 (F): N 121.265 121.265 122.406 -1.141 RESID 130 (F): HA 4.265 4.265 4.535 -0.270 RESID 130 (F): C 177.165 177.165 177.044 0.121 RESID 130 (F): CA 61.025 61.025 61.648 -0.623 RESID 130 (F): CB 39.731 39.731 39.429 0.302 RESID 130 (F): H 7.787 7.787 8.725 -0.938 RESID 131 (R): N 119.461 119.461 118.492 0.969 RESID 131 (R): HA 3.468 3.468 3.879 -0.411 RESID 131 (R): C 178.925 178.925 178.002 0.923 RESID 131 (R): CA 59.998 59.998 59.114 0.884 RESID 131 (R): CB 30.125 30.125 29.475 0.650 RESID 131 (R): H 8.896 8.896 8.637 0.259 RESID 132 (A): N 121.581 121.581 123.329 -1.748 RESID 132 (A): HA 4.075 4.075 4.163 -0.088 RESID 132 (A): C 180.711 180.711 179.409 1.302 RESID 132 (A): CA 54.921 54.921 54.375 0.546 RESID 132 (A): CB 17.632 17.632 18.499 -0.867 RESID 132 (A): H 7.396 7.396 7.390 0.006 RESID 133 (L): N 119.857 119.857 119.449 0.408 RESID 133 (L): HA 4.048 4.048 4.036 0.012 RESID 133 (L): C 179.789 179.789 178.662 1.127 RESID 133 (L): CA 57.419 57.419 58.281 -0.862 RESID 133 (L): CB 42.038 42.038 41.547 0.491 RESID 133 (L): H 7.583 7.583 8.118 -0.535 RESID 134 (C): N 115.570 115.570 117.413 -1.843 RESID 134 (C): HA 3.823 3.823 4.121 -0.298 RESID 134 (C): C 178.409 178.409 176.937 1.472 RESID 134 (C): CA 64.044 64.044 64.177 -0.133 RESID 134 (C): CB 26.908 26.908 26.849 0.059 RESID 134 (C): H 7.861 7.861 8.165 -0.304 RESID 135 (E): N 124.038 124.038 122.190 1.848 RESID 135 (E): HA 3.934 3.934 4.071 -0.137 RESID 135 (E): C 178.661 178.661 178.578 0.083 RESID 135 (E): CA 58.914 58.914 59.194 -0.280 RESID 135 (E): CB 29.255 29.255 29.527 -0.272 RESID 135 (E): H 7.791 7.791 8.029 -0.238 RESID 136 (L): N 120.552 120.552 119.980 0.572 RESID 136 (L): HA 3.857 3.857 3.963 -0.106 RESID 136 (L): C 179.347 179.347 178.519 0.828 RESID 136 (L): CA 57.596 57.596 57.885 -0.289 RESID 136 (L): CB 41.456 41.456 41.972 -0.516 RESID 136 (L): H 7.440 7.440 7.944 -0.504 RESID 137 (E): N 114.580 114.580 116.184 -1.604 RESID 137 (E): HA 3.811 3.811 3.969 -0.158 RESID 137 (E): C 177.943 177.943 178.347 -0.404 RESID 137 (E): CA 56.935 56.935 57.702 -0.767 RESID 137 (E): CB 29.097 29.097 29.138 -0.041 RESID 137 (E): H 7.363 7.363 7.603 -0.240 RESID 138 (S): N 110.577 110.577 113.182 -2.605 RESID 138 (S): HA 4.103 4.103 4.301 -0.199 RESID 138 (S): C 175.808 175.808 175.776 0.032 RESID 138 (S): CA 59.314 59.314 59.085 0.229 RESID 138 (S): CB 66.341 66.341 64.437 1.904 RESID 138 (S): H 7.731 7.731 8.134 -0.403 RESID 139 (G): N 112.370 112.370 111.603 0.767 RESID 139 (G): C 174.111 174.111 174.082 0.029 RESID 139 (G): CA 45.527 45.527 45.887 -0.360 RESID 139 (G): H 7.997 7.997 8.078 -0.081 RESID 140 (I): N 123.665 123.665 116.195 7.470 RESID 140 (I): HA 4.147 4.147 4.691 -0.544 RESID 140 (I): CA 58.157 58.157 57.265 0.892 RESID 140 (I): CB 38.769 38.769 39.640 -0.871 RESID 140 (I): H 8.039 8.039 7.260 0.779 RESID 141 (P): HA 4.039 4.039 4.593 -0.554 RESID 141 (P): C 178.482 178.482 177.383 1.099 RESID 141 (P): CA 62.804 62.804 62.553 0.251 RESID 141 (P): CB 31.975 31.975 32.005 -0.030 RESID 142 (A): N 128.827 128.827 128.894 -0.067 RESID 142 (A): HA 4.058 4.058 4.091 -0.033 RESID 142 (A): C 180.067 180.067 179.455 0.612 RESID 142 (A): CA 53.983 53.983 54.885 -0.902 RESID 142 (A): CB 18.781 18.781 18.537 0.244 RESID 142 (A): H 9.166 9.166 9.489 -0.324 RESID 143 (A): N 118.038 118.038 120.094 -2.056 RESID 143 (A): HA 4.079 4.079 4.119 -0.040 RESID 143 (A): C 178.775 178.775 178.582 0.193 RESID 143 (A): CA 54.036 54.036 54.171 -0.135 RESID 143 (A): CB 18.655 18.655 18.636 0.019 RESID 143 (A): H 8.494 8.494 8.508 -0.014 RESID 144 (E): N 114.118 114.118 116.668 -2.550 RESID 144 (E): HA 4.397 4.397 4.452 -0.055 RESID 144 (E): C 176.061 176.061 175.720 0.341 RESID 144 (E): CA 54.972 54.972 56.031 -1.058 RESID 144 (E): CB 30.716 30.716 30.365 0.351 RESID 144 (E): H 7.722 7.722 7.892 -0.170 RESID 145 (S): N 113.079 113.079 113.823 -0.744 RESID 145 (S): HA 4.591 4.591 4.900 -0.309 RESID 145 (S): C 173.880 173.880 173.559 0.321 RESID 145 (S): CA 57.641 57.641 57.603 0.038 RESID 145 (S): CB 64.948 64.948 65.894 -0.946 RESID 145 (S): H 7.335 7.335 7.610 -0.275 RESID 146 (Q): N 121.084 121.084 120.335 0.749 RESID 146 (Q): HA 4.507 4.507 4.811 -0.304 RESID 146 (Q): C 174.580 174.580 174.039 0.541 RESID 146 (Q): CA 54.282 54.282 54.221 0.061 RESID 146 (Q): CB 31.119 31.119 33.063 -1.944 RESID 146 (Q): H 8.729 8.729 8.932 -0.203 RESID 147 (I): N 125.168 125.168 123.104 2.064 RESID 147 (I): HA 4.896 4.896 4.815 0.081 RESID 147 (I): C 175.032 175.032 173.848 1.184 RESID 147 (I): CA 59.471 59.471 59.654 -0.183 RESID 147 (I): CB 38.420 38.420 40.511 -2.091 RESID 147 (I): H 8.883 8.883 8.663 0.220 RESID 148 (V): N 128.681 128.681 128.839 -0.158 RESID 148 (V): HA 4.450 4.450 4.908 -0.458 RESID 148 (V): C 174.563 174.563 173.611 0.952 RESID 148 (V): CA 60.788 60.788 60.928 -0.140 RESID 148 (V): CB 34.290 34.290 35.266 -0.976 RESID 148 (V): H 9.540 9.540 8.977 0.563 RESID 149 (Y): N 126.782 126.782 127.143 -0.361 RESID 149 (Y): HA 4.954 4.954 5.011 -0.057 RESID 149 (Y): C 174.821 174.821 174.777 0.044 RESID 149 (Y): CA 55.326 55.326 56.177 -0.851 RESID 149 (Y): CB 41.734 41.734 42.360 -0.626 RESID 149 (Y): H 8.531 8.531 9.013 -0.482 RESID 150 (A): N 133.938 133.938 130.441 3.497 RESID 150 (A): HA 3.566 3.566 3.565 0.001 RESID 150 (A): C 176.721 176.721 176.045 0.676 RESID 150 (A): CA 52.615 52.615 52.671 -0.056 RESID 150 (A): CB 15.629 15.629 16.660 -1.031 RESID 150 (A): H 8.859 8.859 8.997 -0.138 RESID 151 (E): N 106.551 106.551 112.011 -5.460 RESID 151 (E): HA 3.427 3.427 3.840 -0.413 RESID 151 (E): C 175.774 175.774 175.751 0.023 RESID 151 (E): CA 57.574 57.574 57.773 -0.199 RESID 151 (E): CB 27.549 27.549 28.683 -1.134 RESID 151 (E): H 8.234 8.234 8.476 -0.242 RESID 152 (R): N 122.088 122.088 118.349 3.739 RESID 152 (R): HA 4.861 4.861 4.897 -0.036 RESID 152 (R): CA 52.541 52.541 52.605 -0.064 RESID 152 (R): CB 31.736 31.736 31.069 0.667 RESID 152 (R): H 7.940 7.940 7.896 0.044 RESID 153 (P): HA 4.828 4.828 4.935 -0.107 RESID 153 (P): C 177.060 177.060 176.601 0.459 RESID 153 (P): CA 61.661 61.661 62.384 -0.723 RESID 153 (P): CB 31.416 31.416 32.643 -1.227 RESID 154 (L): N 125.156 125.156 123.667 1.489 RESID 154 (L): HA 4.281 4.281 4.406 -0.125 RESID 154 (L): C 177.761 177.761 176.959 0.802 RESID 154 (L): CA 53.544 53.544 54.019 -0.475 RESID 154 (L): CB 39.677 39.677 40.040 -0.363 RESID 154 (L): H 8.886 8.886 8.418 0.468 RESID 155 (T): N 111.734 111.734 113.537 -1.803 RESID 155 (T): HA 4.334 4.334 4.506 -0.172 RESID 155 (T): C 174.355 174.355 175.294 -0.939 RESID 155 (T): CA 61.826 61.826 62.231 -0.405 RESID 155 (T): CB 69.814 69.814 69.940 -0.126 RESID 155 (T): H 8.000 8.000 8.297 -0.297 RESID 156 (D): N 121.645 121.645 125.542 -3.897 RESID 156 (D): HA 4.881 4.881 4.966 -0.085 RESID 156 (D): CA 52.666 52.666 53.864 -1.198 RESID 156 (D): CB 40.535 40.535 40.871 -0.336 RESID 156 (D): H 7.662 7.662 8.380 -0.718 RESID 157 (N): HA 4.585 4.585 4.571 0.014 RESID 157 (N): C 176.048 176.048 175.775 0.273 RESID 157 (N): CA 54.889 54.889 55.762 -0.873 RESID 157 (N): CB 38.879 38.879 38.630 0.249 RESID 158 (H): N 116.116 116.116 117.994 -1.878 RESID 158 (H): HA 4.910 4.910 4.488 0.422 RESID 158 (H): C 174.432 174.432 174.790 -0.358 RESID 158 (H): CA 55.464 55.464 56.971 -1.508 RESID 158 (H): CB 28.919 28.919 29.740 -0.821 RESID 158 (H): H 8.422 8.422 8.359 0.063 RESID 159 (R): N 120.591 120.591 119.800 0.791 RESID 159 (R): HA 4.292 4.292 4.490 -0.198 RESID 159 (R): C 176.068 176.068 175.494 0.574 RESID 159 (R): CA 54.829 54.829 55.269 -0.440 RESID 159 (R): CB 31.660 31.660 31.899 -0.239 RESID 159 (R): H 7.092 7.092 7.673 -0.581 RESID 160 (S): N 118.074 118.074 116.273 1.801 RESID 160 (S): HA 4.947 4.947 4.839 0.108 RESID 160 (S): C 176.459 176.459 175.900 0.559 RESID 160 (S): CA 56.232 56.232 57.326 -1.094 RESID 160 (S): CB 65.085 65.085 64.840 0.245 RESID 160 (S): H 8.658 8.658 8.600 0.058 RESID 161 (L): N 119.816 119.816 121.611 -1.795 RESID 161 (L): HA 3.948 3.948 4.133 -0.185 RESID 161 (L): C 180.140 180.140 178.705 1.435 RESID 161 (L): CA 58.003 58.003 58.099 -0.096 RESID 161 (L): CB 39.545 39.545 41.257 -1.712 RESID 161 (L): H 8.404 8.404 8.863 -0.459 RESID 162 (A): N 119.775 119.775 121.035 -1.260 RESID 162 (A): HA 4.034 4.034 4.082 -0.048 RESID 162 (A): C 182.331 182.331 179.881 2.450 RESID 162 (A): CA 54.506 54.506 54.767 -0.262 RESID 162 (A): CB 17.924 17.924 18.096 -0.172 RESID 162 (A): H 8.637 8.637 7.884 0.753 RESID 163 (S): N 116.587 116.587 115.024 1.563 RESID 163 (S): HA 4.076 4.076 4.293 -0.217 RESID 163 (S): C 177.404 177.404 174.863 2.541 RESID 163 (S): CA 60.665 60.665 61.160 -0.495 RESID 163 (S): CB 62.215 62.215 63.128 -0.913 RESID 163 (S): H 8.140 8.140 7.865 0.275 RESID 164 (Y): N 120.891 120.891 119.298 1.593 RESID 164 (Y): HA 4.465 4.465 4.612 -0.147 RESID 164 (Y): C 175.911 175.911 175.920 -0.009 RESID 164 (Y): CA 59.970 59.970 58.167 1.803 RESID 164 (Y): CB 39.150 39.150 38.767 0.383 RESID 164 (Y): H 7.635 7.635 7.556 0.079 RESID 165 (G): N 106.365 106.365 106.807 -0.442 RESID 165 (G): C 173.834 173.834 174.730 -0.896 RESID 165 (G): CA 44.773 44.773 45.101 -0.328 RESID 165 (G): H 7.868 7.868 7.588 0.280 RESID 166 (L): N 119.882 119.882 121.631 -1.749 RESID 166 (L): HA 3.905 3.905 3.958 -0.053 RESID 166 (L): C 175.688 175.688 177.158 -1.470 RESID 166 (L): CA 55.780 55.780 54.327 1.453 RESID 166 (L): CB 42.281 42.281 39.335 2.946 RESID 166 (L): H 6.595 6.595 7.842 -1.247 RESID 167 (K): N 119.566 119.566 123.941 -4.375 RESID 167 (K): HA 4.447 4.447 4.167 0.280 RESID 167 (K): C 174.800 174.800 176.219 -1.419 RESID 167 (K): CA 53.843 53.843 56.342 -2.498 RESID 167 (K): CB 35.493 35.493 33.188 2.304 RESID 167 (K): H 8.570 8.570 8.367 0.203 RESID 168 (D): N 116.485 116.485 120.626 -4.141 RESID 168 (D): HA 4.140 4.140 4.434 -0.294 RESID 168 (D): C 177.544 177.544 177.567 -0.023 RESID 168 (D): CA 56.207 56.207 54.991 1.216 RESID 168 (D): CB 42.007 42.007 40.048 1.959 RESID 168 (D): H 8.054 8.054 8.275 -0.221 RESID 169 (G): N 114.942 114.942 113.365 1.577 RESID 169 (G): C 175.186 175.186 174.767 0.419 RESID 169 (G): CA 44.889 44.889 44.856 0.033 RESID 169 (G): H 9.146 9.146 8.926 0.220 RESID 170 (D): N 122.110 122.110 123.267 -1.157 RESID 170 (D): HA 4.731 4.731 4.721 0.010 RESID 170 (D): C 174.550 174.550 175.222 -0.672 RESID 170 (D): CA 54.913 54.913 55.135 -0.222 RESID 170 (D): CB 42.308 42.308 41.886 0.422 RESID 170 (D): H 8.001 8.001 7.961 0.040 RESID 171 (V): N 117.379 117.379 122.341 -4.962 RESID 171 (V): HA 5.072 5.072 4.732 0.340 RESID 171 (V): C 176.316 176.316 175.780 0.536 RESID 171 (V): CA 59.735 59.735 61.739 -2.003 RESID 171 (V): CB 34.001 34.001 33.253 0.748 RESID 171 (V): H 7.962 7.962 8.393 -0.431 RESID 172 (V): N 122.434 122.434 126.846 -4.412 RESID 172 (V): HA 4.660 4.660 4.516 0.144 RESID 172 (V): C 173.454 173.454 174.803 -1.349 RESID 172 (V): CA 59.462 59.462 60.713 -1.251 RESID 172 (V): CB 34.809 34.809 33.787 1.022 RESID 172 (V): H 8.931 8.931 9.117 -0.186 RESID 173 (I): N 124.245 124.245 126.790 -2.545 RESID 173 (I): HA 5.041 5.041 4.818 0.223 RESID 173 (I): C 174.643 174.643 174.507 0.136 RESID 173 (I): CA 59.098 59.098 60.236 -1.137 RESID 173 (I): CB 39.799 39.799 39.231 0.568 RESID 173 (I): H 8.647 8.647 9.184 -0.537 RESID 174 (L): N 129.949 129.949 129.439 0.510 RESID 174 (L): HA 5.218 5.218 5.277 -0.059 RESID 174 (L): C 175.100 175.100 174.674 0.426 RESID 174 (L): CA 53.187 53.187 53.239 -0.052 RESID 174 (L): CB 45.157 45.157 45.432 -0.275 RESID 174 (L): H 8.906 8.906 9.249 -0.343 RESID 175 (R): N 124.110 124.110 124.416 -0.306 RESID 175 (R): HA 5.037 5.037 5.092 -0.055 RESID 175 (R): C 174.849 174.849 174.515 0.334 RESID 175 (R): CA 54.087 54.087 54.978 -0.891 RESID 175 (R): CB 32.882 32.882 33.966 -1.084 RESID 175 (R): H 8.995 8.995 9.292 -0.297 N HA C CA CB H RESID 96 (I): 3.478 -0.321 0.185 -1.073 0.244 0.023 RESID 97 (E): -1.611 -0.141 2.060 0.018 -1.413 -0.429 RESID 98 (G): 0.462 ----- 0.876 -0.098 ----- 0.049 RESID 99 (R): -1.796 -0.187 0.809 0.471 1.093 -0.033 RESID 100 (H): 0.085 0.054 0.489 0.169 -1.372 0.308 RESID 101 (M): 2.307 -0.444 -0.654 0.042 -0.446 -0.459 RESID 102 (L): 3.537 -0.493 2.320 -0.233 -2.357 0.620 RESID 103 (L): 0.051 0.024 0.641 -0.827 -1.421 -0.593 RESID 104 (T): 1.658 -0.531 -1.527 0.563 -0.464 -0.469 RESID 105 (V): 2.082 -0.108 1.299 -0.777 -2.532 -0.118 RESID 106 (Y): -1.194 -0.222 0.462 -0.460 -1.892 -0.632 RESID 107 (C): -2.693 0.165 0.024 -0.676 -0.202 -0.122 RESID 108 (V): 1.966 -0.000 2.200 0.034 -1.179 -0.493 RESID 109 (R): -2.020 -0.269 2.218 1.698 -2.380 -0.152 RESID 110 (R): -0.108 -0.195 0.966 0.105 -0.850 -0.155 RESID 111 (D): -2.790 -0.348 0.701 -0.879 -0.946 -0.579 RESID 112 (L): -3.825 -0.240 0.655 1.166 -1.538 0.411 RESID 113 (S): 3.558 -0.189 -1.428 0.587 0.755 -0.003 RESID 114 (E): -0.705 1.010 1.932 -1.281 2.588 0.604 RESID 115 (V): -1.126 0.213 -0.053 0.466 -0.616 0.083 RESID 116 (T): 0.417 0.333 0.504 -0.378 1.054 0.353 RESID 117 (F): -0.143 -0.007 0.082 -0.817 -0.623 -0.220 RESID 118 (S): -1.099 0.009 0.154 -1.149 -1.126 0.215 RESID 119 (L): 0.129 -0.078 -0.398 -0.493 0.818 -0.265 RESID 120 (Q): -0.058 -0.071 0.842 -0.562 -0.761 -0.034 RESID 121 (V): -0.215 0.332 -0.008 -0.900 -0.370 0.009 RESID 122 (D): 0.931 -0.483 -0.340 -0.904 -1.488 -1.901 RESID 123 (A): 1.393 -0.358 -1.121 0.011 -0.206 -0.443 RESID 124 (D): -4.039 0.055 1.422 -0.233 -0.890 0.140 RESID 125 (F): 0.127 0.145 1.530 -1.537 -1.876 0.356 RESID 126 (E): -6.117 -0.276 2.295 0.577 0.409 0.168 RESID 127 (L): 0.255 -0.250 1.464 0.817 1.270 -0.445 RESID 128 (H): -2.566 -0.223 0.119 -0.476 0.110 0.740 RESID 129 (N): 1.855 -0.160 0.410 0.193 0.489 -0.922 RESID 130 (F): -1.141 -0.270 0.121 -0.623 0.302 -0.938 RESID 131 (R): 0.969 -0.411 0.923 0.884 0.650 0.259 RESID 132 (A): -1.748 -0.088 1.302 0.546 -0.867 0.006 RESID 133 (L): 0.408 0.012 1.127 -0.862 0.491 -0.535 RESID 134 (C): -1.843 -0.298 1.472 -0.133 0.059 -0.304 RESID 135 (E): 1.848 -0.137 0.083 -0.280 -0.272 -0.238 RESID 136 (L): 0.572 -0.106 0.828 -0.289 -0.516 -0.504 RESID 137 (E): -1.604 -0.158 -0.404 -0.767 -0.041 -0.240 RESID 138 (S): -2.605 -0.199 0.032 0.229 1.904 -0.403 RESID 139 (G): 0.767 ----- 0.029 -0.360 ----- -0.081 RESID 140 (I): 7.470 -0.544 ----- 0.892 -0.871 0.779 RESID 141 (P): ----- -0.554 1.099 0.251 -0.030 ----- RESID 142 (A): -0.067 -0.033 0.612 -0.902 0.244 -0.324 RESID 143 (A): -2.056 -0.040 0.193 -0.135 0.019 -0.014 RESID 144 (E): -2.550 -0.055 0.341 -1.058 0.351 -0.170 RESID 145 (S): -0.744 -0.309 0.321 0.038 -0.946 -0.275 RESID 146 (Q): 0.749 -0.304 0.541 0.061 -1.944 -0.203 RESID 147 (I): 2.064 0.081 1.184 -0.183 -2.091 0.220 RESID 148 (V): -0.158 -0.458 0.952 -0.140 -0.976 0.563 RESID 149 (Y): -0.361 -0.057 0.044 -0.851 -0.626 -0.482 RESID 150 (A): 3.497 0.001 0.676 -0.056 -1.031 -0.138 RESID 151 (E): -5.460 -0.413 0.023 -0.199 -1.134 -0.242 RESID 152 (R): 3.739 -0.036 ----- -0.064 0.667 0.044 RESID 153 (P): ----- -0.107 0.459 -0.723 -1.227 ----- RESID 154 (L): 1.489 -0.125 0.802 -0.475 -0.363 0.468 RESID 155 (T): -1.803 -0.172 -0.939 -0.405 -0.126 -0.297 RESID 156 (D): -3.897 -0.085 ----- -1.198 -0.336 -0.718 RESID 157 (N): ----- 0.014 0.273 -0.873 0.249 ----- RESID 158 (H): -1.878 0.422 -0.358 -1.508 -0.821 0.063 RESID 159 (R): 0.791 -0.198 0.574 -0.440 -0.239 -0.581 RESID 160 (S): 1.801 0.108 0.559 -1.094 0.245 0.058 RESID 161 (L): -1.795 -0.185 1.435 -0.096 -1.712 -0.459 RESID 162 (A): -1.260 -0.048 2.450 -0.262 -0.172 0.753 RESID 163 (S): 1.563 -0.217 2.541 -0.495 -0.913 0.275 RESID 164 (Y): 1.593 -0.147 -0.009 1.803 0.383 0.079 RESID 165 (G): -0.442 ----- -0.896 -0.328 ----- 0.280 RESID 166 (L): -1.749 -0.053 -1.470 1.453 2.946 -1.247 RESID 167 (K): -4.375 0.280 -1.419 -2.498 2.304 0.203 RESID 168 (D): -4.141 -0.294 -0.023 1.216 1.959 -0.221 RESID 169 (G): 1.577 ----- 0.419 0.033 ----- 0.220 RESID 170 (D): -1.157 0.010 -0.672 -0.222 0.422 0.040 RESID 171 (V): -4.962 0.340 0.536 -2.003 0.748 -0.431 RESID 172 (V): -4.412 0.144 -1.349 -1.251 1.022 -0.186 RESID 173 (I): -2.545 0.223 0.136 -1.137 0.568 -0.537 RESID 174 (L): 0.510 -0.059 0.426 -0.052 -0.275 -0.343 RESID 175 (R): -0.306 -0.055 0.334 -0.891 -1.084 -0.297 DATA CS_STAT_INFO N RMS: 2.410 ppm Count: 77 Average Difference: 0.409 +/- 2.391 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 84 Average Difference: 0.072 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 1.052 ppm Count: 78 Average Difference: -0.481 +/- 0.942 ppm DATA CS_STAT_INFO CA RMS: 0.815 ppm Count: 81 Average Difference: 0.275 +/- 0.772 ppm DATA CS_STAT_INFO CB RMS: 1.177 ppm Count: 77 Average Difference: 0.247 +/- 1.158 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 77 Average Difference: 0.136 +/- 0.450 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 175.143 0.335 RESID 95 (H): CA 56.175 56.175 56.368 -0.193 RESID 95 (H): CB 30.684 30.684 30.425 0.259 RESID 96 (I): N 123.708 123.708 120.076 3.632 RESID 96 (I): HA 3.996 3.996 4.466 -0.470 RESID 96 (I): C 176.138 176.138 175.185 0.953 RESID 96 (I): CA 60.581 60.581 59.605 0.976 RESID 96 (I): CB 38.432 38.432 40.724 -2.292 RESID 96 (I): H 8.059 8.059 8.241 -0.182 RESID 97 (E): N 125.458 125.458 122.386 3.072 RESID 97 (E): HA 4.513 4.513 4.817 -0.304 RESID 97 (E): C 177.116 177.116 175.582 1.534 RESID 97 (E): CA 56.439 56.439 55.739 0.700 RESID 97 (E): CB 30.017 30.017 31.033 -1.016 RESID 97 (E): H 8.444 8.444 8.624 -0.180 RESID 98 (G): N 110.618 110.618 108.300 2.318 RESID 98 (G): C 174.104 174.104 173.134 0.970 RESID 98 (G): CA 45.110 45.110 45.589 -0.478 RESID 98 (G): H 8.382 8.382 8.349 0.033 RESID 99 (R): N 120.507 120.507 120.978 -0.471 RESID 99 (R): HA 4.202 4.202 4.604 -0.402 RESID 99 (R): C 175.895 175.895 174.995 0.900 RESID 99 (R): CA 55.354 55.354 56.175 -0.821 RESID 99 (R): CB 30.396 30.396 31.954 -1.558 RESID 99 (R): H 8.133 8.133 8.575 -0.442 RESID 100 (H): N 119.799 119.799 117.967 1.832 RESID 100 (H): HA 4.867 4.867 5.021 -0.154 RESID 100 (H): C 174.942 174.942 173.330 1.612 RESID 100 (H): CA 55.327 55.327 55.176 0.151 RESID 100 (H): CB 31.634 31.634 31.775 -0.141 RESID 100 (H): H 7.957 7.957 7.916 0.041 RESID 101 (M): N 119.170 119.170 115.925 3.245 RESID 101 (M): HA 4.538 4.538 4.881 -0.343 RESID 101 (M): C 172.869 172.869 173.571 -0.702 RESID 101 (M): CA 54.364 54.364 54.487 -0.123 RESID 101 (M): CB 35.740 35.740 37.018 -1.278 RESID 101 (M): H 8.809 8.809 9.184 -0.375 RESID 102 (L): N 125.664 125.664 122.507 3.157 RESID 102 (L): HA 4.917 4.917 5.378 -0.461 RESID 102 (L): C 176.723 176.723 174.434 2.289 RESID 102 (L): CA 53.679 53.679 53.884 -0.205 RESID 102 (L): CB 42.939 42.939 44.692 -1.753 RESID 102 (L): H 9.121 9.121 8.529 0.592 RESID 103 (L): N 125.678 125.678 126.413 -0.735 RESID 103 (L): HA 4.978 4.978 5.142 -0.164 RESID 103 (L): C 176.426 176.426 175.974 0.452 RESID 103 (L): CA 52.540 52.540 53.138 -0.598 RESID 103 (L): CB 44.909 44.909 46.285 -1.376 RESID 103 (L): H 8.747 8.747 9.263 -0.516 RESID 104 (T): N 119.440 119.440 118.074 1.366 RESID 104 (T): HA 4.417 4.417 4.875 -0.458 RESID 104 (T): C 171.950 171.950 173.363 -1.413 RESID 104 (T): CA 62.365 62.365 61.880 0.485 RESID 104 (T): CB 69.608 69.608 70.009 -0.401 RESID 104 (T): H 8.416 8.416 8.860 -0.444 RESID 105 (V): N 127.426 127.426 124.830 2.596 RESID 105 (V): HA 4.559 4.559 4.482 0.077 RESID 105 (V): C 174.685 174.685 173.554 1.131 RESID 105 (V): CA 60.031 60.031 60.730 -0.699 RESID 105 (V): CB 31.897 31.897 33.391 -1.494 RESID 105 (V): H 8.956 8.956 8.965 -0.009 RESID 106 (Y): N 127.513 127.513 130.008 -2.495 RESID 106 (Y): HA 4.801 4.801 4.959 -0.158 RESID 106 (Y): C 174.460 174.460 173.845 0.615 RESID 106 (Y): CA 55.620 55.620 55.099 0.520 RESID 106 (Y): CB 38.878 38.878 39.340 -0.462 RESID 106 (Y): H 8.693 8.693 9.213 -0.520 RESID 107 (C): N 124.214 124.214 128.017 -3.803 RESID 107 (C): HA 5.482 5.482 5.074 0.408 RESID 107 (C): C 174.009 174.009 172.841 1.168 RESID 107 (C): CA 56.129 56.129 56.662 -0.533 RESID 107 (C): CB 28.919 28.919 29.711 -0.792 RESID 107 (C): H 8.931 8.931 9.296 -0.365 RESID 108 (V): N 127.025 127.025 126.912 0.113 RESID 108 (V): HA 4.487 4.487 4.182 0.305 RESID 108 (V): C 176.608 176.608 173.849 2.759 RESID 108 (V): CA 61.041 61.041 61.020 0.021 RESID 108 (V): CB 33.145 33.145 34.358 -1.213 RESID 108 (V): H 8.619 8.619 8.939 -0.320 RESID 109 (R): N 124.574 124.574 124.373 0.201 RESID 109 (R): HA 4.353 4.353 4.845 -0.492 RESID 109 (R): C 178.919 178.919 177.005 1.914 RESID 109 (R): CA 56.248 56.248 54.615 1.633 RESID 109 (R): CB 31.000 31.000 34.155 -3.155 RESID 109 (R): H 8.626 8.626 8.570 0.056 RESID 110 (R): N 121.981 121.981 124.063 -2.082 RESID 110 (R): HA 3.975 3.975 4.122 -0.147 RESID 110 (R): C 176.883 176.883 176.613 0.270 RESID 110 (R): CA 58.415 58.415 58.085 0.330 RESID 110 (R): CB 29.350 29.350 29.977 -0.627 RESID 110 (R): H 8.600 8.600 8.983 -0.383 RESID 111 (D): N 115.829 115.829 118.265 -2.436 RESID 111 (D): HA 4.328 4.328 4.615 -0.287 RESID 111 (D): C 176.670 176.670 175.995 0.675 RESID 111 (D): CA 53.132 53.132 53.881 -0.749 RESID 111 (D): CB 39.193 39.193 39.695 -0.502 RESID 111 (D): H 7.618 7.618 8.508 -0.890 RESID 112 (L): N 113.260 113.260 117.104 -3.844 RESID 112 (L): HA 3.784 3.784 4.020 -0.236 RESID 112 (L): C 177.162 177.162 176.488 0.674 RESID 112 (L): CA 56.737 56.737 55.733 1.004 RESID 112 (L): CB 38.223 38.223 39.535 -1.312 RESID 112 (L): H 8.031 8.031 7.629 0.402 RESID 113 (S): N 116.989 116.989 113.242 3.747 RESID 113 (S): HA 4.267 4.267 4.462 -0.195 RESID 113 (S): C 173.074 173.074 174.490 -1.416 RESID 113 (S): CA 58.927 58.927 58.407 0.520 RESID 113 (S): CB 63.590 63.590 62.968 0.622 RESID 113 (S): H 8.226 8.226 8.148 0.078 RESID 114 (E): N 118.423 118.423 119.508 -1.085 RESID 114 (E): HA 5.445 5.445 4.387 1.058 RESID 114 (E): C 176.914 176.914 175.411 1.503 RESID 114 (E): CA 54.456 54.456 55.827 -1.371 RESID 114 (E): CB 33.419 33.419 30.697 2.723 RESID 114 (E): H 8.278 8.278 7.646 0.632 RESID 115 (V): N 120.536 120.536 122.579 -2.043 RESID 115 (V): HA 4.476 4.476 4.560 -0.084 RESID 115 (V): C 173.316 173.316 173.855 -0.539 RESID 115 (V): CA 60.669 60.669 61.296 -0.627 RESID 115 (V): CB 35.186 35.186 36.090 -0.904 RESID 115 (V): H 8.591 8.591 8.748 -0.157 RESID 116 (T): N 120.039 120.039 122.072 -2.033 RESID 116 (T): HA 5.472 5.472 5.634 -0.162 RESID 116 (T): C 173.805 173.805 173.538 0.267 RESID 116 (T): CA 59.714 59.714 60.126 -0.412 RESID 116 (T): CB 70.772 70.772 70.011 0.761 RESID 116 (T): H 8.286 8.286 8.223 0.063 RESID 117 (F): N 121.867 121.867 123.387 -1.520 RESID 117 (F): HA 4.894 4.894 5.036 -0.142 RESID 117 (F): C 172.895 172.895 173.064 -0.169 RESID 117 (F): CA 55.477 55.477 56.420 -0.943 RESID 117 (F): CB 40.117 40.117 41.321 -1.204 RESID 117 (F): H 8.370 8.370 8.639 -0.269 RESID 118 (S): N 114.737 114.737 115.287 -0.550 RESID 118 (S): HA 5.466 5.466 5.407 0.059 RESID 118 (S): C 173.624 173.624 173.257 0.367 RESID 118 (S): CA 56.619 56.619 57.897 -1.278 RESID 118 (S): CB 65.014 65.014 66.407 -1.393 RESID 118 (S): H 8.637 8.637 8.518 0.119 RESID 119 (L): N 123.080 123.080 122.834 0.246 RESID 119 (L): HA 4.697 4.697 4.813 -0.116 RESID 119 (L): C 174.640 174.640 175.194 -0.554 RESID 119 (L): CA 53.535 53.535 53.951 -0.416 RESID 119 (L): CB 46.771 46.771 46.354 0.417 RESID 119 (L): H 9.007 9.007 9.265 -0.258 RESID 120 (Q): N 123.739 123.739 122.111 1.628 RESID 120 (Q): HA 5.006 5.006 5.150 -0.144 RESID 120 (Q): C 175.709 175.709 174.966 0.743 RESID 120 (Q): CA 54.483 54.483 55.334 -0.851 RESID 120 (Q): CB 29.297 29.297 30.002 -0.705 RESID 120 (Q): H 8.479 8.479 8.496 -0.017 RESID 121 (V): N 118.873 118.873 119.167 -0.294 RESID 121 (V): HA 4.382 4.382 4.272 0.110 RESID 121 (V): C 173.572 173.572 174.029 -0.457 RESID 121 (V): CA 58.134 58.134 59.078 -0.944 RESID 121 (V): CB 35.283 35.283 35.688 -0.405 RESID 121 (V): H 8.846 8.846 8.977 -0.131 RESID 122 (D): N 121.269 121.269 120.750 0.519 RESID 122 (D): HA 4.466 4.466 4.782 -0.316 RESID 122 (D): C 176.911 176.911 177.790 -0.879 RESID 122 (D): CA 52.878 52.878 54.279 -1.401 RESID 122 (D): CB 41.943 41.943 42.072 -0.129 RESID 122 (D): H 6.289 6.289 8.341 -2.052 RESID 123 (A): N 126.066 126.066 122.592 3.474 RESID 123 (A): HA 3.777 3.777 4.068 -0.291 RESID 123 (A): C 177.018 177.018 177.646 -0.628 RESID 123 (A): CA 54.607 54.607 54.776 -0.169 RESID 123 (A): CB 18.923 18.923 19.279 -0.356 RESID 123 (A): H 8.468 8.468 8.764 -0.296 RESID 124 (D): N 112.700 112.700 115.425 -2.725 RESID 124 (D): HA 4.662 4.662 4.635 0.027 RESID 124 (D): C 177.275 177.275 175.574 1.701 RESID 124 (D): CA 53.813 53.813 53.197 0.616 RESID 124 (D): CB 40.198 40.198 40.564 -0.366 RESID 124 (D): H 8.342 8.342 8.458 -0.116 RESID 125 (F): N 121.605 121.605 122.032 -0.427 RESID 125 (F): HA 4.511 4.511 4.412 0.099 RESID 125 (F): C 176.641 176.641 175.189 1.452 RESID 125 (F): CA 56.208 56.208 58.398 -2.190 RESID 125 (F): CB 38.709 38.709 40.130 -1.421 RESID 125 (F): H 7.806 7.806 7.518 0.288 RESID 126 (E): N 120.745 120.745 125.624 -4.879 RESID 126 (E): HA 4.217 4.217 4.280 -0.063 RESID 126 (E): C 179.341 179.341 177.318 2.023 RESID 126 (E): CA 55.994 55.994 56.475 -0.481 RESID 126 (E): CB 30.893 30.893 30.689 0.204 RESID 126 (E): H 8.452 8.452 8.218 0.234 RESID 127 (L): N 123.653 123.653 124.521 -0.868 RESID 127 (L): HA 4.004 4.004 4.166 -0.162 RESID 127 (L): C 179.438 179.438 178.073 1.365 RESID 127 (L): CA 58.474 58.474 58.248 0.226 RESID 127 (L): CB 43.065 43.065 42.274 0.791 RESID 127 (L): H 8.395 8.395 8.392 0.003 RESID 128 (H): N 116.073 116.073 118.309 -2.236 RESID 128 (H): HA 4.001 4.001 4.146 -0.145 RESID 128 (H): C 177.697 177.697 176.931 0.766 RESID 128 (H): CA 59.863 59.863 59.813 0.050 RESID 128 (H): CB 29.995 29.995 29.835 0.160 RESID 128 (H): H 8.911 8.911 7.941 0.970 RESID 129 (N): N 118.835 118.835 117.503 1.332 RESID 129 (N): HA 4.298 4.298 4.205 0.093 RESID 129 (N): C 177.857 177.857 177.565 0.292 RESID 129 (N): CA 55.210 55.210 55.431 -0.222 RESID 129 (N): CB 38.223 38.223 37.112 1.111 RESID 129 (N): H 6.621 6.621 8.098 -1.477 RESID 130 (F): N 121.265 121.265 122.350 -1.085 RESID 130 (F): HA 4.265 4.265 4.550 -0.285 RESID 130 (F): C 177.165 177.165 177.162 0.003 RESID 130 (F): CA 61.025 61.025 61.246 -0.221 RESID 130 (F): CB 39.731 39.731 39.249 0.482 RESID 130 (F): H 7.787 7.787 8.544 -0.757 RESID 131 (R): N 119.461 119.461 118.947 0.514 RESID 131 (R): HA 3.468 3.468 3.754 -0.286 RESID 131 (R): C 178.925 178.925 178.442 0.483 RESID 131 (R): CA 59.998 59.998 59.760 0.238 RESID 131 (R): CB 30.125 30.125 29.883 0.242 RESID 131 (R): H 8.896 8.896 8.369 0.527 RESID 132 (A): N 121.581 121.581 122.604 -1.023 RESID 132 (A): HA 4.075 4.075 3.960 0.115 RESID 132 (A): C 180.711 180.711 179.323 1.388 RESID 132 (A): CA 54.921 54.921 55.061 -0.140 RESID 132 (A): CB 17.632 17.632 18.467 -0.835 RESID 132 (A): H 7.396 7.396 7.667 -0.271 RESID 133 (L): N 119.857 119.857 119.523 0.334 RESID 133 (L): HA 4.048 4.048 4.171 -0.123 RESID 133 (L): C 179.789 179.789 178.287 1.502 RESID 133 (L): CA 57.419 57.419 57.679 -0.260 RESID 133 (L): CB 42.038 42.038 41.876 0.162 RESID 133 (L): H 7.583 7.583 8.494 -0.911 RESID 134 (C): N 115.570 115.570 118.356 -2.786 RESID 134 (C): HA 3.823 3.823 4.079 -0.256 RESID 134 (C): C 178.409 178.409 176.653 1.756 RESID 134 (C): CA 64.044 64.044 62.855 1.189 RESID 134 (C): CB 26.908 26.908 26.194 0.714 RESID 134 (C): H 7.861 7.861 8.359 -0.498 RESID 135 (E): N 124.038 124.038 122.054 1.984 RESID 135 (E): HA 3.934 3.934 4.165 -0.231 RESID 135 (E): C 178.661 178.661 179.018 -0.357 RESID 135 (E): CA 58.914 58.914 59.290 -0.376 RESID 135 (E): CB 29.255 29.255 29.359 -0.104 RESID 135 (E): H 7.791 7.791 8.015 -0.224 RESID 136 (L): N 120.552 120.552 120.451 0.101 RESID 136 (L): HA 3.857 3.857 3.933 -0.076 RESID 136 (L): C 179.347 179.347 178.959 0.388 RESID 136 (L): CA 57.596 57.596 57.628 -0.032 RESID 136 (L): CB 41.456 41.456 42.081 -0.625 RESID 136 (L): H 7.440 7.440 7.870 -0.430 RESID 137 (E): N 114.580 114.580 117.328 -2.748 RESID 137 (E): HA 3.811 3.811 3.962 -0.151 RESID 137 (E): C 177.943 177.943 178.566 -0.623 RESID 137 (E): CA 56.935 56.935 58.344 -1.409 RESID 137 (E): CB 29.097 29.097 29.497 -0.400 RESID 137 (E): H 7.363 7.363 7.823 -0.460 RESID 138 (S): N 110.577 110.577 112.319 -1.742 RESID 138 (S): HA 4.103 4.103 4.067 0.036 RESID 138 (S): C 175.808 175.808 175.719 0.089 RESID 138 (S): CA 59.314 59.314 58.409 0.905 RESID 138 (S): CB 66.341 66.341 63.687 2.654 RESID 138 (S): H 7.731 7.731 8.121 -0.390 RESID 139 (G): N 112.370 112.370 109.623 2.747 RESID 139 (G): C 174.111 174.111 173.776 0.335 RESID 139 (G): CA 45.527 45.527 45.719 -0.192 RESID 139 (G): H 7.997 7.997 7.889 0.108 RESID 140 (I): N 123.665 123.665 114.502 9.163 RESID 140 (I): HA 4.147 4.147 4.653 -0.506 RESID 140 (I): CA 58.157 58.157 57.438 0.719 RESID 140 (I): CB 38.769 38.769 39.794 -1.025 RESID 140 (I): H 8.039 8.039 7.472 0.567 RESID 141 (P): HA 4.039 4.039 4.560 -0.521 RESID 141 (P): C 178.482 178.482 177.192 1.290 RESID 141 (P): CA 62.804 62.804 62.633 0.171 RESID 141 (P): CB 31.975 31.975 31.846 0.129 RESID 142 (A): N 128.827 128.827 128.806 0.021 RESID 142 (A): HA 4.058 4.058 4.131 -0.073 RESID 142 (A): C 180.067 180.067 179.273 0.794 RESID 142 (A): CA 53.983 53.983 54.640 -0.657 RESID 142 (A): CB 18.781 18.781 18.866 -0.085 RESID 142 (A): H 9.166 9.166 9.568 -0.402 RESID 143 (A): N 118.038 118.038 119.866 -1.828 RESID 143 (A): HA 4.079 4.079 4.085 -0.006 RESID 143 (A): C 178.775 178.775 178.568 0.207 RESID 143 (A): CA 54.036 54.036 54.212 -0.176 RESID 143 (A): CB 18.655 18.655 18.462 0.194 RESID 143 (A): H 8.494 8.494 8.319 0.175 RESID 144 (E): N 114.118 114.118 117.238 -3.120 RESID 144 (E): HA 4.397 4.397 4.433 -0.036 RESID 144 (E): C 176.061 176.061 175.694 0.367 RESID 144 (E): CA 54.972 54.972 56.225 -1.253 RESID 144 (E): CB 30.716 30.716 29.615 1.101 RESID 144 (E): H 7.722 7.722 7.807 -0.085 RESID 145 (S): N 113.079 113.079 113.312 -0.233 RESID 145 (S): HA 4.591 4.591 5.271 -0.680 RESID 145 (S): C 173.880 173.880 173.162 0.718 RESID 145 (S): CA 57.641 57.641 56.547 1.094 RESID 145 (S): CB 64.948 64.948 66.641 -1.693 RESID 145 (S): H 7.335 7.335 7.730 -0.395 RESID 146 (Q): N 121.084 121.084 120.020 1.064 RESID 146 (Q): HA 4.507 4.507 4.797 -0.290 RESID 146 (Q): C 174.580 174.580 173.798 0.782 RESID 146 (Q): CA 54.282 54.282 54.684 -0.402 RESID 146 (Q): CB 31.119 31.119 32.963 -1.844 RESID 146 (Q): H 8.729 8.729 8.696 0.033 RESID 147 (I): N 125.168 125.168 122.867 2.301 RESID 147 (I): HA 4.896 4.896 5.166 -0.270 RESID 147 (I): C 175.032 175.032 173.542 1.490 RESID 147 (I): CA 59.471 59.471 59.393 0.078 RESID 147 (I): CB 38.420 38.420 41.067 -2.647 RESID 147 (I): H 8.883 8.883 8.647 0.236 RESID 148 (V): N 128.681 128.681 128.721 -0.040 RESID 148 (V): HA 4.450 4.450 4.940 -0.490 RESID 148 (V): C 174.563 174.563 172.923 1.640 RESID 148 (V): CA 60.788 60.788 59.796 0.992 RESID 148 (V): CB 34.290 34.290 35.807 -1.517 RESID 148 (V): H 9.540 9.540 9.144 0.396 RESID 149 (Y): N 126.782 126.782 129.149 -2.367 RESID 149 (Y): HA 4.954 4.954 4.941 0.013 RESID 149 (Y): C 174.821 174.821 174.612 0.209 RESID 149 (Y): CA 55.326 55.326 56.678 -1.353 RESID 149 (Y): CB 41.734 41.734 41.578 0.156 RESID 149 (Y): H 8.531 8.531 9.090 -0.559 RESID 150 (A): N 133.938 133.938 130.889 3.049 RESID 150 (A): HA 3.566 3.566 3.633 -0.067 RESID 150 (A): C 176.721 176.721 175.945 0.776 RESID 150 (A): CA 52.615 52.615 52.792 -0.177 RESID 150 (A): CB 15.629 15.629 16.951 -1.322 RESID 150 (A): H 8.859 8.859 9.074 -0.215 RESID 151 (E): N 106.551 106.551 112.363 -5.812 RESID 151 (E): HA 3.427 3.427 3.830 -0.403 RESID 151 (E): C 175.774 175.774 176.046 -0.272 RESID 151 (E): CA 57.574 57.574 57.618 -0.044 RESID 151 (E): CB 27.549 27.549 28.297 -0.749 RESID 151 (E): H 8.234 8.234 8.575 -0.341 RESID 152 (R): N 122.088 122.088 119.412 2.676 RESID 152 (R): HA 4.861 4.861 4.847 0.014 RESID 152 (R): CA 52.541 52.541 53.179 -0.638 RESID 152 (R): CB 31.736 31.736 31.494 0.242 RESID 152 (R): H 7.940 7.940 7.843 0.097 RESID 153 (P): HA 4.828 4.828 4.714 0.114 RESID 153 (P): C 177.060 177.060 176.266 0.794 RESID 153 (P): CA 61.661 61.661 62.570 -0.909 RESID 153 (P): CB 31.416 31.416 32.583 -1.167 RESID 154 (L): N 125.156 125.156 124.958 0.198 RESID 154 (L): HA 4.281 4.281 4.490 -0.209 RESID 154 (L): C 177.761 177.761 176.973 0.788 RESID 154 (L): CA 53.544 53.544 54.387 -0.843 RESID 154 (L): CB 39.677 39.677 40.816 -1.139 RESID 154 (L): H 8.886 8.886 8.270 0.616 RESID 155 (T): N 111.734 111.734 114.355 -2.621 RESID 155 (T): HA 4.334 4.334 4.470 -0.136 RESID 155 (T): C 174.355 174.355 174.917 -0.562 RESID 155 (T): CA 61.826 61.826 62.249 -0.423 RESID 155 (T): CB 69.814 69.814 69.929 -0.115 RESID 155 (T): H 8.000 8.000 8.327 -0.327 RESID 156 (D): N 121.645 121.645 124.587 -2.942 RESID 156 (D): HA 4.881 4.881 4.887 -0.006 RESID 156 (D): CA 52.666 52.666 53.822 -1.156 RESID 156 (D): CB 40.535 40.535 40.757 -0.222 RESID 156 (D): H 7.662 7.662 8.249 -0.587 RESID 157 (N): HA 4.585 4.585 4.618 -0.033 RESID 157 (N): C 176.048 176.048 176.232 -0.184 RESID 157 (N): CA 54.889 54.889 54.740 0.148 RESID 157 (N): CB 38.879 38.879 38.539 0.340 RESID 158 (H): N 116.116 116.116 118.462 -2.346 RESID 158 (H): HA 4.910 4.910 4.518 0.392 RESID 158 (H): C 174.432 174.432 174.753 -0.321 RESID 158 (H): CA 55.464 55.464 57.071 -1.607 RESID 158 (H): CB 28.919 28.919 29.476 -0.557 RESID 158 (H): H 8.422 8.422 8.130 0.292 RESID 159 (R): N 120.591 120.591 119.221 1.370 RESID 159 (R): HA 4.292 4.292 4.659 -0.367 RESID 159 (R): C 176.068 176.068 175.290 0.778 RESID 159 (R): CA 54.829 54.829 54.682 0.147 RESID 159 (R): CB 31.660 31.660 33.491 -1.831 RESID 159 (R): H 7.092 7.092 7.489 -0.397 RESID 160 (S): N 118.074 118.074 117.608 0.466 RESID 160 (S): HA 4.947 4.947 4.714 0.233 RESID 160 (S): C 176.459 176.459 175.678 0.781 RESID 160 (S): CA 56.232 56.232 58.201 -1.969 RESID 160 (S): CB 65.085 65.085 64.149 0.936 RESID 160 (S): H 8.658 8.658 8.848 -0.190 RESID 161 (L): N 119.816 119.816 122.019 -2.203 RESID 161 (L): HA 3.948 3.948 4.106 -0.158 RESID 161 (L): C 180.140 180.140 178.867 1.273 RESID 161 (L): CA 58.003 58.003 58.266 -0.263 RESID 161 (L): CB 39.545 39.545 41.233 -1.688 RESID 161 (L): H 8.404 8.404 8.509 -0.105 RESID 162 (A): N 119.775 119.775 120.411 -0.636 RESID 162 (A): HA 4.034 4.034 4.060 -0.026 RESID 162 (A): C 182.331 182.331 179.924 2.407 RESID 162 (A): CA 54.506 54.506 54.768 -0.262 RESID 162 (A): CB 17.924 17.924 18.033 -0.109 RESID 162 (A): H 8.637 8.637 7.920 0.717 RESID 163 (S): N 116.587 116.587 114.965 1.622 RESID 163 (S): HA 4.076 4.076 4.208 -0.132 RESID 163 (S): C 177.404 177.404 175.141 2.263 RESID 163 (S): CA 60.665 60.665 60.507 0.158 RESID 163 (S): CB 62.215 62.215 63.212 -0.997 RESID 163 (S): H 8.140 8.140 7.631 0.509 RESID 164 (Y): N 120.891 120.891 117.885 3.006 RESID 164 (Y): HA 4.465 4.465 4.541 -0.076 RESID 164 (Y): C 175.911 175.911 175.921 -0.010 RESID 164 (Y): CA 59.970 59.970 58.108 1.861 RESID 164 (Y): CB 39.150 39.150 39.234 -0.084 RESID 164 (Y): H 7.635 7.635 7.636 -0.001 RESID 165 (G): N 106.365 106.365 106.870 -0.505 RESID 165 (G): C 173.834 173.834 174.788 -0.954 RESID 165 (G): CA 44.773 44.773 45.160 -0.387 RESID 165 (G): H 7.868 7.868 7.721 0.147 RESID 166 (L): N 119.882 119.882 121.953 -2.071 RESID 166 (L): HA 3.905 3.905 4.066 -0.161 RESID 166 (L): C 175.688 175.688 176.885 -1.197 RESID 166 (L): CA 55.780 55.780 54.192 1.588 RESID 166 (L): CB 42.281 42.281 39.029 3.252 RESID 166 (L): H 6.595 6.595 7.915 -1.320 RESID 167 (K): N 119.566 119.566 123.661 -4.095 RESID 167 (K): HA 4.447 4.447 4.430 0.017 RESID 167 (K): C 174.800 174.800 175.923 -1.123 RESID 167 (K): CA 53.843 53.843 55.278 -1.435 RESID 167 (K): CB 35.493 35.493 33.777 1.716 RESID 167 (K): H 8.570 8.570 8.459 0.111 RESID 168 (D): N 116.485 116.485 120.013 -3.528 RESID 168 (D): HA 4.140 4.140 4.443 -0.303 RESID 168 (D): C 177.544 177.544 177.582 -0.038 RESID 168 (D): CA 56.207 56.207 55.314 0.893 RESID 168 (D): CB 42.007 42.007 39.820 2.187 RESID 168 (D): H 8.054 8.054 8.335 -0.281 RESID 169 (G): N 114.942 114.942 114.983 -0.041 RESID 169 (G): C 175.186 175.186 174.841 0.345 RESID 169 (G): CA 44.889 44.889 44.855 0.034 RESID 169 (G): H 9.146 9.146 9.004 0.142 RESID 170 (D): N 122.110 122.110 122.171 -0.061 RESID 170 (D): HA 4.731 4.731 4.911 -0.180 RESID 170 (D): C 174.550 174.550 174.998 -0.448 RESID 170 (D): CA 54.913 54.913 55.355 -0.442 RESID 170 (D): CB 42.308 42.308 42.876 -0.568 RESID 170 (D): H 8.001 8.001 8.057 -0.056 RESID 171 (V): N 117.379 117.379 120.792 -3.413 RESID 171 (V): HA 5.072 5.072 5.185 -0.113 RESID 171 (V): C 176.316 176.316 174.407 1.909 RESID 171 (V): CA 59.735 59.735 60.105 -0.370 RESID 171 (V): CB 34.001 34.001 34.818 -0.817 RESID 171 (V): H 7.962 7.962 8.261 -0.298 RESID 172 (V): N 122.434 122.434 122.649 -0.215 RESID 172 (V): HA 4.660 4.660 4.952 -0.292 RESID 172 (V): C 173.454 173.454 173.917 -0.463 RESID 172 (V): CA 59.462 59.462 58.810 0.652 RESID 172 (V): CB 34.809 34.809 34.559 0.250 RESID 172 (V): H 8.931 8.931 8.863 0.068 RESID 173 (I): N 124.245 124.245 121.036 3.209 RESID 173 (I): HA 5.041 5.041 4.951 0.090 RESID 173 (I): C 174.643 174.643 174.164 0.479 RESID 173 (I): CA 59.098 59.098 59.892 -0.793 RESID 173 (I): CB 39.799 39.799 40.855 -1.056 RESID 173 (I): H 8.647 8.647 8.947 -0.300 RESID 174 (L): N 129.949 129.949 128.237 1.712 RESID 174 (L): HA 5.218 5.218 5.341 -0.123 RESID 174 (L): C 175.100 175.100 174.561 0.539 RESID 174 (L): CA 53.187 53.187 53.184 0.003 RESID 174 (L): CB 45.157 45.157 46.150 -0.993 RESID 174 (L): H 8.906 8.906 9.145 -0.239 RESID 175 (R): N 124.110 124.110 124.700 -0.590 RESID 175 (R): HA 5.037 5.037 5.101 -0.064 RESID 175 (R): C 174.849 174.849 174.930 -0.081 RESID 175 (R): CA 54.087 54.087 54.556 -0.469 RESID 175 (R): CB 32.882 32.882 32.355 0.527 RESID 175 (R): H 8.995 8.995 9.103 -0.108 N HA C CA CB H RESID 96 (I): 3.632 -0.470 0.953 0.976 -2.292 -0.182 RESID 97 (E): 3.072 -0.304 1.534 0.700 -1.016 -0.180 RESID 98 (G): 2.318 ----- 0.970 -0.478 ----- 0.033 RESID 99 (R): -0.471 -0.402 0.900 -0.821 -1.558 -0.442 RESID 100 (H): 1.832 -0.154 1.612 0.151 -0.141 0.041 RESID 101 (M): 3.245 -0.343 -0.702 -0.123 -1.278 -0.375 RESID 102 (L): 3.157 -0.461 2.289 -0.205 -1.753 0.592 RESID 103 (L): -0.735 -0.164 0.452 -0.598 -1.376 -0.516 RESID 104 (T): 1.366 -0.458 -1.413 0.485 -0.401 -0.444 RESID 105 (V): 2.596 0.077 1.131 -0.699 -1.494 -0.009 RESID 106 (Y): -2.495 -0.158 0.615 0.520 -0.462 -0.520 RESID 107 (C): -3.803 0.408 1.168 -0.533 -0.792 -0.365 RESID 108 (V): 0.113 0.305 2.759 0.021 -1.213 -0.320 RESID 109 (R): 0.201 -0.492 1.914 1.633 -3.155 0.056 RESID 110 (R): -2.082 -0.147 0.270 0.330 -0.627 -0.383 RESID 111 (D): -2.436 -0.287 0.675 -0.749 -0.502 -0.890 RESID 112 (L): -3.844 -0.236 0.674 1.004 -1.312 0.402 RESID 113 (S): 3.747 -0.195 -1.416 0.520 0.622 0.078 RESID 114 (E): -1.085 1.058 1.503 -1.371 2.723 0.632 RESID 115 (V): -2.043 -0.084 -0.539 -0.627 -0.904 -0.157 RESID 116 (T): -2.033 -0.162 0.267 -0.412 0.761 0.063 RESID 117 (F): -1.520 -0.142 -0.169 -0.943 -1.204 -0.269 RESID 118 (S): -0.550 0.059 0.367 -1.278 -1.393 0.119 RESID 119 (L): 0.246 -0.116 -0.554 -0.416 0.417 -0.258 RESID 120 (Q): 1.628 -0.144 0.743 -0.851 -0.705 -0.017 RESID 121 (V): -0.294 0.110 -0.457 -0.944 -0.405 -0.131 RESID 122 (D): 0.519 -0.316 -0.879 -1.401 -0.129 -2.052 RESID 123 (A): 3.474 -0.291 -0.628 -0.169 -0.356 -0.296 RESID 124 (D): -2.725 0.027 1.701 0.616 -0.366 -0.116 RESID 125 (F): -0.427 0.099 1.452 -2.190 -1.421 0.288 RESID 126 (E): -4.879 -0.063 2.023 -0.481 0.204 0.234 RESID 127 (L): -0.868 -0.162 1.365 0.226 0.791 0.003 RESID 128 (H): -2.236 -0.145 0.766 0.050 0.160 0.970 RESID 129 (N): 1.332 0.093 0.292 -0.222 1.111 -1.477 RESID 130 (F): -1.085 -0.285 0.003 -0.221 0.482 -0.757 RESID 131 (R): 0.514 -0.286 0.483 0.238 0.242 0.527 RESID 132 (A): -1.023 0.115 1.388 -0.140 -0.835 -0.271 RESID 133 (L): 0.334 -0.123 1.502 -0.260 0.162 -0.911 RESID 134 (C): -2.786 -0.256 1.756 1.189 0.714 -0.498 RESID 135 (E): 1.984 -0.231 -0.357 -0.376 -0.104 -0.224 RESID 136 (L): 0.101 -0.076 0.388 -0.032 -0.625 -0.430 RESID 137 (E): -2.748 -0.151 -0.623 -1.409 -0.400 -0.460 RESID 138 (S): -1.742 0.036 0.089 0.905 2.654 -0.390 RESID 139 (G): 2.747 ----- 0.335 -0.192 ----- 0.108 RESID 140 (I): 9.163 -0.506 ----- 0.719 -1.025 0.567 RESID 141 (P): ----- -0.521 1.290 0.171 0.129 ----- RESID 142 (A): 0.021 -0.073 0.794 -0.657 -0.085 -0.402 RESID 143 (A): -1.828 -0.006 0.207 -0.176 0.194 0.175 RESID 144 (E): -3.120 -0.036 0.367 -1.253 1.101 -0.085 RESID 145 (S): -0.233 -0.680 0.718 1.094 -1.693 -0.395 RESID 146 (Q): 1.064 -0.290 0.782 -0.402 -1.844 0.033 RESID 147 (I): 2.301 -0.270 1.490 0.078 -2.647 0.236 RESID 148 (V): -0.040 -0.490 1.640 0.992 -1.517 0.396 RESID 149 (Y): -2.367 0.013 0.209 -1.353 0.156 -0.559 RESID 150 (A): 3.049 -0.067 0.776 -0.177 -1.322 -0.215 RESID 151 (E): -5.812 -0.403 -0.272 -0.044 -0.749 -0.341 RESID 152 (R): 2.676 0.014 ----- -0.638 0.242 0.097 RESID 153 (P): ----- 0.114 0.794 -0.909 -1.167 ----- RESID 154 (L): 0.198 -0.209 0.788 -0.843 -1.139 0.616 RESID 155 (T): -2.621 -0.136 -0.562 -0.423 -0.115 -0.327 RESID 156 (D): -2.942 -0.006 ----- -1.156 -0.222 -0.587 RESID 157 (N): ----- -0.033 -0.184 0.148 0.340 ----- RESID 158 (H): -2.346 0.392 -0.321 -1.607 -0.557 0.292 RESID 159 (R): 1.370 -0.367 0.778 0.147 -1.831 -0.397 RESID 160 (S): 0.466 0.233 0.781 -1.969 0.936 -0.190 RESID 161 (L): -2.203 -0.158 1.273 -0.263 -1.688 -0.105 RESID 162 (A): -0.636 -0.026 2.407 -0.262 -0.109 0.717 RESID 163 (S): 1.622 -0.132 2.263 0.158 -0.997 0.509 RESID 164 (Y): 3.006 -0.076 -0.010 1.861 -0.084 -0.001 RESID 165 (G): -0.505 ----- -0.954 -0.387 ----- 0.147 RESID 166 (L): -2.071 -0.161 -1.197 1.588 3.252 -1.320 RESID 167 (K): -4.095 0.017 -1.123 -1.435 1.716 0.111 RESID 168 (D): -3.528 -0.303 -0.038 0.893 2.187 -0.281 RESID 169 (G): -0.041 ----- 0.345 0.034 ----- 0.142 RESID 170 (D): -0.061 -0.180 -0.448 -0.442 -0.568 -0.056 RESID 171 (V): -3.413 -0.113 1.909 -0.370 -0.817 -0.298 RESID 172 (V): -0.215 -0.292 -0.463 0.652 0.250 0.068 RESID 173 (I): 3.209 0.090 0.479 -0.793 -1.056 -0.300 RESID 174 (L): 1.712 -0.123 0.539 0.003 -0.993 -0.239 RESID 175 (R): -0.590 -0.064 -0.081 -0.469 0.527 -0.108 DATA CS_STAT_INFO N RMS: 2.492 ppm Count: 77 Average Difference: 0.189 +/- 2.501 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 84 Average Difference: 0.104 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 1.079 ppm Count: 78 Average Difference: -0.537 +/- 0.942 ppm DATA CS_STAT_INFO CA RMS: 0.825 ppm Count: 81 Average Difference: 0.201 +/- 0.805 ppm DATA CS_STAT_INFO CB RMS: 1.209 ppm Count: 77 Average Difference: 0.365 +/- 1.160 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 77 Average Difference: 0.147 +/- 0.478 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 174.104 1.374 RESID 95 (H): CA 56.175 56.175 55.881 0.294 RESID 95 (H): CB 30.684 30.684 28.738 1.946 RESID 96 (I): N 123.708 123.708 115.695 8.013 RESID 96 (I): HA 3.996 3.996 4.185 -0.189 RESID 96 (I): C 176.138 176.138 176.326 -0.188 RESID 96 (I): CA 60.581 60.581 61.666 -1.085 RESID 96 (I): CB 38.432 38.432 38.472 -0.040 RESID 96 (I): H 8.059 8.059 7.789 0.270 RESID 97 (E): N 125.458 125.458 125.541 -0.083 RESID 97 (E): HA 4.513 4.513 4.143 0.370 RESID 97 (E): C 177.116 177.116 177.177 -0.061 RESID 97 (E): CA 56.439 56.439 56.118 0.321 RESID 97 (E): CB 30.017 30.017 29.697 0.320 RESID 97 (E): H 8.444 8.444 8.486 -0.042 RESID 98 (G): N 110.618 110.618 109.461 1.157 RESID 98 (G): C 174.104 174.104 173.841 0.263 RESID 98 (G): CA 45.110 45.110 44.864 0.246 RESID 98 (G): H 8.382 8.382 7.842 0.540 RESID 99 (R): N 120.507 120.507 119.606 0.901 RESID 99 (R): HA 4.202 4.202 3.980 0.222 RESID 99 (R): C 175.895 175.895 174.577 1.318 RESID 99 (R): CA 55.354 55.354 56.520 -1.166 RESID 99 (R): CB 30.396 30.396 29.503 0.893 RESID 99 (R): H 8.133 8.133 8.726 -0.593 RESID 100 (H): N 119.799 119.799 114.793 5.006 RESID 100 (H): HA 4.867 4.867 4.847 0.020 RESID 100 (H): C 174.942 174.942 173.663 1.279 RESID 100 (H): CA 55.327 55.327 54.585 0.742 RESID 100 (H): CB 31.634 31.634 32.254 -0.620 RESID 100 (H): H 7.957 7.957 7.536 0.421 RESID 101 (M): N 119.170 119.170 116.319 2.851 RESID 101 (M): HA 4.538 4.538 4.735 -0.197 RESID 101 (M): C 172.869 172.869 173.661 -0.792 RESID 101 (M): CA 54.364 54.364 54.155 0.209 RESID 101 (M): CB 35.740 35.740 36.974 -1.234 RESID 101 (M): H 8.809 8.809 9.185 -0.376 RESID 102 (L): N 125.664 125.664 121.623 4.041 RESID 102 (L): HA 4.917 4.917 5.287 -0.370 RESID 102 (L): C 176.723 176.723 174.248 2.475 RESID 102 (L): CA 53.679 53.679 54.169 -0.489 RESID 102 (L): CB 42.939 42.939 45.305 -2.366 RESID 102 (L): H 9.121 9.121 8.431 0.690 RESID 103 (L): N 125.678 125.678 126.810 -1.132 RESID 103 (L): HA 4.978 4.978 4.932 0.046 RESID 103 (L): C 176.426 176.426 175.830 0.596 RESID 103 (L): CA 52.540 52.540 53.432 -0.892 RESID 103 (L): CB 44.909 44.909 46.222 -1.313 RESID 103 (L): H 8.747 8.747 9.374 -0.628 RESID 104 (T): N 119.440 119.440 118.406 1.034 RESID 104 (T): HA 4.417 4.417 4.880 -0.463 RESID 104 (T): C 171.950 171.950 173.413 -1.463 RESID 104 (T): CA 62.365 62.365 62.222 0.143 RESID 104 (T): CB 69.608 69.608 70.243 -0.635 RESID 104 (T): H 8.416 8.416 8.999 -0.583 RESID 105 (V): N 127.426 127.426 124.626 2.800 RESID 105 (V): HA 4.559 4.559 4.576 -0.017 RESID 105 (V): C 174.685 174.685 173.678 1.007 RESID 105 (V): CA 60.031 60.031 61.097 -1.066 RESID 105 (V): CB 31.897 31.897 33.706 -1.809 RESID 105 (V): H 8.956 8.956 8.967 -0.011 RESID 106 (Y): N 127.513 127.513 129.152 -1.639 RESID 106 (Y): HA 4.801 4.801 4.910 -0.109 RESID 106 (Y): C 174.460 174.460 174.118 0.342 RESID 106 (Y): CA 55.620 55.620 56.210 -0.590 RESID 106 (Y): CB 38.878 38.878 40.464 -1.586 RESID 106 (Y): H 8.693 8.693 9.318 -0.625 RESID 107 (C): N 124.214 124.214 128.523 -4.309 RESID 107 (C): HA 5.482 5.482 5.007 0.475 RESID 107 (C): C 174.009 174.009 173.290 0.719 RESID 107 (C): CA 56.129 56.129 56.753 -0.624 RESID 107 (C): CB 28.919 28.919 29.042 -0.123 RESID 107 (C): H 8.931 8.931 9.117 -0.186 RESID 108 (V): N 127.025 127.025 130.123 -3.098 RESID 108 (V): HA 4.487 4.487 4.406 0.081 RESID 108 (V): C 176.608 176.608 174.565 2.043 RESID 108 (V): CA 61.041 61.041 62.071 -1.030 RESID 108 (V): CB 33.145 33.145 32.909 0.236 RESID 108 (V): H 8.619 8.619 9.341 -0.722 RESID 109 (R): N 124.574 124.574 127.569 -2.995 RESID 109 (R): HA 4.353 4.353 4.609 -0.256 RESID 109 (R): C 178.919 178.919 176.992 1.927 RESID 109 (R): CA 56.248 56.248 55.058 1.190 RESID 109 (R): CB 31.000 31.000 32.356 -1.356 RESID 109 (R): H 8.626 8.626 8.813 -0.187 RESID 110 (R): N 121.981 121.981 123.119 -1.138 RESID 110 (R): HA 3.975 3.975 4.151 -0.176 RESID 110 (R): C 176.883 176.883 176.681 0.202 RESID 110 (R): CA 58.415 58.415 58.584 -0.169 RESID 110 (R): CB 29.350 29.350 30.213 -0.863 RESID 110 (R): H 8.600 8.600 8.752 -0.152 RESID 111 (D): N 115.829 115.829 118.277 -2.448 RESID 111 (D): HA 4.328 4.328 4.670 -0.342 RESID 111 (D): C 176.670 176.670 175.940 0.730 RESID 111 (D): CA 53.132 53.132 53.067 0.065 RESID 111 (D): CB 39.193 39.193 40.118 -0.925 RESID 111 (D): H 7.618 7.618 8.180 -0.562 RESID 112 (L): N 113.260 113.260 117.655 -4.395 RESID 112 (L): HA 3.784 3.784 4.011 -0.227 RESID 112 (L): C 177.162 177.162 176.001 1.161 RESID 112 (L): CA 56.737 56.737 55.921 0.816 RESID 112 (L): CB 38.223 38.223 39.948 -1.725 RESID 112 (L): H 8.031 8.031 7.707 0.324 RESID 113 (S): N 116.989 116.989 113.128 3.861 RESID 113 (S): HA 4.267 4.267 4.430 -0.163 RESID 113 (S): C 173.074 173.074 174.594 -1.520 RESID 113 (S): CA 58.927 58.927 58.260 0.667 RESID 113 (S): CB 63.590 63.590 62.734 0.856 RESID 113 (S): H 8.226 8.226 7.979 0.247 RESID 114 (E): N 118.423 118.423 119.457 -1.034 RESID 114 (E): HA 5.445 5.445 4.557 0.888 RESID 114 (E): C 176.914 176.914 175.122 1.792 RESID 114 (E): CA 54.456 54.456 55.673 -1.217 RESID 114 (E): CB 33.419 33.419 31.000 2.419 RESID 114 (E): H 8.278 8.278 7.648 0.630 RESID 115 (V): N 120.536 120.536 120.781 -0.245 RESID 115 (V): HA 4.476 4.476 4.364 0.112 RESID 115 (V): C 173.316 173.316 173.183 0.133 RESID 115 (V): CA 60.669 60.669 60.565 0.104 RESID 115 (V): CB 35.186 35.186 34.575 0.611 RESID 115 (V): H 8.591 8.591 8.505 0.086 RESID 116 (T): N 120.039 120.039 118.828 1.211 RESID 116 (T): HA 5.472 5.472 5.127 0.345 RESID 116 (T): C 173.805 173.805 173.307 0.498 RESID 116 (T): CA 59.714 59.714 59.317 0.397 RESID 116 (T): CB 70.772 70.772 69.812 0.960 RESID 116 (T): H 8.286 8.286 7.912 0.374 RESID 117 (F): N 121.867 121.867 122.511 -0.644 RESID 117 (F): HA 4.894 4.894 4.964 -0.070 RESID 117 (F): C 172.895 172.895 173.020 -0.125 RESID 117 (F): CA 55.477 55.477 56.316 -0.839 RESID 117 (F): CB 40.117 40.117 41.058 -0.941 RESID 117 (F): H 8.370 8.370 8.498 -0.128 RESID 118 (S): N 114.737 114.737 116.357 -1.620 RESID 118 (S): HA 5.466 5.466 5.423 0.043 RESID 118 (S): C 173.624 173.624 173.154 0.470 RESID 118 (S): CA 56.619 56.619 57.713 -1.094 RESID 118 (S): CB 65.014 65.014 65.624 -0.610 RESID 118 (S): H 8.637 8.637 8.634 0.003 RESID 119 (L): N 123.080 123.080 123.084 -0.004 RESID 119 (L): HA 4.697 4.697 4.857 -0.160 RESID 119 (L): C 174.640 174.640 174.690 -0.050 RESID 119 (L): CA 53.535 53.535 53.932 -0.397 RESID 119 (L): CB 46.771 46.771 45.768 1.003 RESID 119 (L): H 9.007 9.007 9.017 -0.010 RESID 120 (Q): N 123.739 123.739 121.283 2.456 RESID 120 (Q): HA 5.006 5.006 5.384 -0.378 RESID 120 (Q): C 175.709 175.709 174.614 1.095 RESID 120 (Q): CA 54.483 54.483 54.517 -0.034 RESID 120 (Q): CB 29.297 29.297 30.039 -0.742 RESID 120 (Q): H 8.479 8.479 8.111 0.368 RESID 121 (V): N 118.873 118.873 116.246 2.627 RESID 121 (V): HA 4.382 4.382 4.257 0.125 RESID 121 (V): C 173.572 173.572 173.714 -0.142 RESID 121 (V): CA 58.134 58.134 59.252 -1.118 RESID 121 (V): CB 35.283 35.283 35.618 -0.335 RESID 121 (V): H 8.846 8.846 8.740 0.106 RESID 122 (D): N 121.269 121.269 119.688 1.581 RESID 122 (D): HA 4.466 4.466 4.805 -0.339 RESID 122 (D): C 176.911 176.911 177.359 -0.448 RESID 122 (D): CA 52.878 52.878 53.104 -0.226 RESID 122 (D): CB 41.943 41.943 42.964 -1.021 RESID 122 (D): H 6.289 6.289 8.198 -1.909 RESID 123 (A): N 126.066 126.066 124.427 1.639 RESID 123 (A): HA 3.777 3.777 4.104 -0.327 RESID 123 (A): C 177.018 177.018 177.944 -0.926 RESID 123 (A): CA 54.607 54.607 54.639 -0.033 RESID 123 (A): CB 18.923 18.923 19.254 -0.331 RESID 123 (A): H 8.468 8.468 8.713 -0.245 RESID 124 (D): N 112.700 112.700 116.120 -3.420 RESID 124 (D): HA 4.662 4.662 4.714 -0.052 RESID 124 (D): C 177.275 177.275 175.779 1.496 RESID 124 (D): CA 53.813 53.813 53.079 0.734 RESID 124 (D): CB 40.198 40.198 41.070 -0.872 RESID 124 (D): H 8.342 8.342 8.310 0.032 RESID 125 (F): N 121.605 121.605 121.626 -0.021 RESID 125 (F): HA 4.511 4.511 4.319 0.192 RESID 125 (F): C 176.641 176.641 175.072 1.569 RESID 125 (F): CA 56.208 56.208 58.397 -2.189 RESID 125 (F): CB 38.709 38.709 40.246 -1.537 RESID 125 (F): H 7.806 7.806 7.365 0.441 RESID 126 (E): N 120.745 120.745 125.479 -4.734 RESID 126 (E): HA 4.217 4.217 4.437 -0.220 RESID 126 (E): C 179.341 179.341 177.722 1.619 RESID 126 (E): CA 55.994 55.994 56.846 -0.852 RESID 126 (E): CB 30.893 30.893 29.965 0.928 RESID 126 (E): H 8.452 8.452 8.403 0.049 RESID 127 (L): N 123.653 123.653 124.881 -1.228 RESID 127 (L): HA 4.004 4.004 4.150 -0.146 RESID 127 (L): C 179.438 179.438 178.170 1.268 RESID 127 (L): CA 58.474 58.474 58.265 0.209 RESID 127 (L): CB 43.065 43.065 42.109 0.956 RESID 127 (L): H 8.395 8.395 8.646 -0.251 RESID 128 (H): N 116.073 116.073 118.809 -2.736 RESID 128 (H): HA 4.001 4.001 4.115 -0.114 RESID 128 (H): C 177.697 177.697 177.450 0.247 RESID 128 (H): CA 59.863 59.863 60.168 -0.305 RESID 128 (H): CB 29.995 29.995 29.855 0.140 RESID 128 (H): H 8.911 8.911 7.916 0.995 RESID 129 (N): N 118.835 118.835 117.747 1.088 RESID 129 (N): HA 4.298 4.298 4.496 -0.198 RESID 129 (N): C 177.857 177.857 177.757 0.100 RESID 129 (N): CA 55.210 55.210 55.502 -0.292 RESID 129 (N): CB 38.223 38.223 37.736 0.487 RESID 129 (N): H 6.621 6.621 7.979 -1.358 RESID 130 (F): N 121.265 121.265 121.819 -0.554 RESID 130 (F): HA 4.265 4.265 4.525 -0.260 RESID 130 (F): C 177.165 177.165 177.049 0.116 RESID 130 (F): CA 61.025 61.025 61.309 -0.284 RESID 130 (F): CB 39.731 39.731 39.273 0.458 RESID 130 (F): H 7.787 7.787 8.780 -0.993 RESID 131 (R): N 119.461 119.461 118.954 0.507 RESID 131 (R): HA 3.468 3.468 3.925 -0.457 RESID 131 (R): C 178.925 178.925 178.351 0.574 RESID 131 (R): CA 59.998 59.998 58.697 1.301 RESID 131 (R): CB 30.125 30.125 29.418 0.707 RESID 131 (R): H 8.896 8.896 8.721 0.175 RESID 132 (A): N 121.581 121.581 123.359 -1.778 RESID 132 (A): HA 4.075 4.075 4.187 -0.112 RESID 132 (A): C 180.711 180.711 179.452 1.259 RESID 132 (A): CA 54.921 54.921 54.491 0.430 RESID 132 (A): CB 17.632 17.632 18.635 -1.003 RESID 132 (A): H 7.396 7.396 7.467 -0.071 RESID 133 (L): N 119.857 119.857 119.897 -0.040 RESID 133 (L): HA 4.048 4.048 4.107 -0.059 RESID 133 (L): C 179.789 179.789 178.654 1.135 RESID 133 (L): CA 57.419 57.419 58.499 -1.080 RESID 133 (L): CB 42.038 42.038 41.832 0.206 RESID 133 (L): H 7.583 7.583 8.359 -0.776 RESID 134 (C): N 115.570 115.570 116.553 -0.983 RESID 134 (C): HA 3.823 3.823 4.273 -0.450 RESID 134 (C): C 178.409 178.409 176.839 1.570 RESID 134 (C): CA 64.044 64.044 61.134 2.910 RESID 134 (C): CB 26.908 26.908 26.824 0.084 RESID 134 (C): H 7.861 7.861 8.201 -0.340 RESID 135 (E): N 124.038 124.038 122.554 1.484 RESID 135 (E): HA 3.934 3.934 4.033 -0.099 RESID 135 (E): C 178.661 178.661 178.434 0.227 RESID 135 (E): CA 58.914 58.914 59.318 -0.404 RESID 135 (E): CB 29.255 29.255 29.604 -0.349 RESID 135 (E): H 7.791 7.791 7.738 0.053 RESID 136 (L): N 120.552 120.552 120.301 0.251 RESID 136 (L): HA 3.857 3.857 3.982 -0.125 RESID 136 (L): C 179.347 179.347 178.847 0.500 RESID 136 (L): CA 57.596 57.596 57.920 -0.324 RESID 136 (L): CB 41.456 41.456 42.028 -0.572 RESID 136 (L): H 7.440 7.440 8.100 -0.660 RESID 137 (E): N 114.580 114.580 117.052 -2.472 RESID 137 (E): HA 3.811 3.811 3.929 -0.118 RESID 137 (E): C 177.943 177.943 178.550 -0.607 RESID 137 (E): CA 56.935 56.935 58.330 -1.395 RESID 137 (E): CB 29.097 29.097 29.398 -0.301 RESID 137 (E): H 7.363 7.363 7.934 -0.571 RESID 138 (S): N 110.577 110.577 112.709 -2.132 RESID 138 (S): HA 4.103 4.103 4.181 -0.078 RESID 138 (S): C 175.808 175.808 175.654 0.154 RESID 138 (S): CA 59.314 59.314 58.466 0.848 RESID 138 (S): CB 66.341 66.341 63.800 2.541 RESID 138 (S): H 7.731 7.731 7.899 -0.168 RESID 139 (G): N 112.370 112.370 109.866 2.504 RESID 139 (G): C 174.111 174.111 174.107 0.004 RESID 139 (G): CA 45.527 45.527 45.790 -0.263 RESID 139 (G): H 7.997 7.997 7.871 0.126 RESID 140 (I): N 123.665 123.665 114.699 8.966 RESID 140 (I): HA 4.147 4.147 4.768 -0.621 RESID 140 (I): CA 58.157 58.157 57.526 0.631 RESID 140 (I): CB 38.769 38.769 39.879 -1.110 RESID 140 (I): H 8.039 8.039 7.251 0.788 RESID 141 (P): HA 4.039 4.039 4.607 -0.568 RESID 141 (P): C 178.482 178.482 177.173 1.309 RESID 141 (P): CA 62.804 62.804 62.425 0.379 RESID 141 (P): CB 31.975 31.975 31.864 0.111 RESID 142 (A): N 128.827 128.827 128.759 0.068 RESID 142 (A): HA 4.058 4.058 4.134 -0.076 RESID 142 (A): C 180.067 180.067 179.122 0.945 RESID 142 (A): CA 53.983 53.983 54.573 -0.590 RESID 142 (A): CB 18.781 18.781 18.889 -0.108 RESID 142 (A): H 9.166 9.166 9.206 -0.040 RESID 143 (A): N 118.038 118.038 119.699 -1.661 RESID 143 (A): HA 4.079 4.079 4.065 0.014 RESID 143 (A): C 178.775 178.775 178.549 0.226 RESID 143 (A): CA 54.036 54.036 54.282 -0.246 RESID 143 (A): CB 18.655 18.655 18.477 0.178 RESID 143 (A): H 8.494 8.494 8.490 0.004 RESID 144 (E): N 114.118 114.118 116.261 -2.143 RESID 144 (E): HA 4.397 4.397 4.634 -0.237 RESID 144 (E): C 176.061 176.061 175.286 0.775 RESID 144 (E): CA 54.972 54.972 55.502 -0.530 RESID 144 (E): CB 30.716 30.716 29.737 0.979 RESID 144 (E): H 7.722 7.722 7.839 -0.117 RESID 145 (S): N 113.079 113.079 112.693 0.386 RESID 145 (S): HA 4.591 4.591 4.957 -0.366 RESID 145 (S): C 173.880 173.880 173.082 0.798 RESID 145 (S): CA 57.641 57.641 56.895 0.746 RESID 145 (S): CB 64.948 64.948 65.944 -0.996 RESID 145 (S): H 7.335 7.335 7.736 -0.401 RESID 146 (Q): N 121.084 121.084 117.866 3.218 RESID 146 (Q): HA 4.507 4.507 4.863 -0.356 RESID 146 (Q): C 174.580 174.580 173.869 0.711 RESID 146 (Q): CA 54.282 54.282 54.208 0.074 RESID 146 (Q): CB 31.119 31.119 33.375 -2.256 RESID 146 (Q): H 8.729 8.729 8.512 0.217 RESID 147 (I): N 125.168 125.168 123.541 1.627 RESID 147 (I): HA 4.896 4.896 4.858 0.038 RESID 147 (I): C 175.032 175.032 173.832 1.200 RESID 147 (I): CA 59.471 59.471 59.364 0.107 RESID 147 (I): CB 38.420 38.420 40.464 -2.044 RESID 147 (I): H 8.883 8.883 8.604 0.279 RESID 148 (V): N 128.681 128.681 128.511 0.170 RESID 148 (V): HA 4.450 4.450 4.842 -0.392 RESID 148 (V): C 174.563 174.563 173.705 0.858 RESID 148 (V): CA 60.788 60.788 60.546 0.242 RESID 148 (V): CB 34.290 34.290 35.118 -0.828 RESID 148 (V): H 9.540 9.540 8.964 0.576 RESID 149 (Y): N 126.782 126.782 126.725 0.057 RESID 149 (Y): HA 4.954 4.954 4.951 0.003 RESID 149 (Y): C 174.821 174.821 174.497 0.324 RESID 149 (Y): CA 55.326 55.326 56.608 -1.282 RESID 149 (Y): CB 41.734 41.734 42.348 -0.614 RESID 149 (Y): H 8.531 8.531 9.136 -0.605 RESID 150 (A): N 133.938 133.938 130.768 3.170 RESID 150 (A): HA 3.566 3.566 3.626 -0.060 RESID 150 (A): C 176.721 176.721 175.993 0.728 RESID 150 (A): CA 52.615 52.615 52.779 -0.163 RESID 150 (A): CB 15.629 15.629 16.661 -1.032 RESID 150 (A): H 8.859 8.859 9.123 -0.264 RESID 151 (E): N 106.551 106.551 112.371 -5.820 RESID 151 (E): HA 3.427 3.427 3.800 -0.373 RESID 151 (E): C 175.774 175.774 175.990 -0.216 RESID 151 (E): CA 57.574 57.574 57.641 -0.067 RESID 151 (E): CB 27.549 27.549 28.389 -0.840 RESID 151 (E): H 8.234 8.234 8.520 -0.286 RESID 152 (R): N 122.088 122.088 118.878 3.210 RESID 152 (R): HA 4.861 4.861 4.858 0.003 RESID 152 (R): CA 52.541 52.541 53.042 -0.501 RESID 152 (R): CB 31.736 31.736 31.900 -0.164 RESID 152 (R): H 7.940 7.940 7.806 0.134 RESID 153 (P): HA 4.828 4.828 4.684 0.144 RESID 153 (P): C 177.060 177.060 176.920 0.140 RESID 153 (P): CA 61.661 61.661 62.623 -0.962 RESID 153 (P): CB 31.416 31.416 32.517 -1.101 RESID 154 (L): N 125.156 125.156 125.689 -0.533 RESID 154 (L): HA 4.281 4.281 4.436 -0.155 RESID 154 (L): C 177.761 177.761 176.745 1.016 RESID 154 (L): CA 53.544 53.544 54.166 -0.622 RESID 154 (L): CB 39.677 39.677 39.394 0.283 RESID 154 (L): H 8.886 8.886 8.496 0.390 RESID 155 (T): N 111.734 111.734 114.034 -2.300 RESID 155 (T): HA 4.334 4.334 4.171 0.163 RESID 155 (T): C 174.355 174.355 175.681 -1.326 RESID 155 (T): CA 61.826 61.826 64.336 -2.510 RESID 155 (T): CB 69.814 69.814 68.982 0.832 RESID 155 (T): H 8.000 8.000 7.998 0.002 RESID 156 (D): N 121.645 121.645 123.246 -1.601 RESID 156 (D): HA 4.881 4.881 4.785 0.096 RESID 156 (D): CA 52.666 52.666 52.948 -0.282 RESID 156 (D): CB 40.535 40.535 40.815 -0.280 RESID 156 (D): H 7.662 7.662 8.226 -0.564 RESID 157 (N): HA 4.585 4.585 4.508 0.077 RESID 157 (N): C 176.048 176.048 176.232 -0.184 RESID 157 (N): CA 54.889 54.889 54.453 0.436 RESID 157 (N): CB 38.879 38.879 38.255 0.624 RESID 158 (H): N 116.116 116.116 117.880 -1.764 RESID 158 (H): HA 4.910 4.910 4.588 0.322 RESID 158 (H): C 174.432 174.432 175.774 -1.342 RESID 158 (H): CA 55.464 55.464 57.316 -1.852 RESID 158 (H): CB 28.919 28.919 29.657 -0.737 RESID 158 (H): H 8.422 8.422 7.476 0.946 RESID 159 (R): N 120.591 120.591 120.436 0.155 RESID 159 (R): HA 4.292 4.292 4.622 -0.330 RESID 159 (R): C 176.068 176.068 175.811 0.257 RESID 159 (R): CA 54.829 54.829 55.152 -0.323 RESID 159 (R): CB 31.660 31.660 31.813 -0.153 RESID 159 (R): H 7.092 7.092 7.539 -0.447 RESID 160 (S): N 118.074 118.074 115.434 2.640 RESID 160 (S): HA 4.947 4.947 5.022 -0.075 RESID 160 (S): C 176.459 176.459 176.471 -0.012 RESID 160 (S): CA 56.232 56.232 57.568 -1.336 RESID 160 (S): CB 65.085 65.085 64.661 0.424 RESID 160 (S): H 8.658 8.658 8.506 0.152 RESID 161 (L): N 119.816 119.816 121.796 -1.980 RESID 161 (L): HA 3.948 3.948 4.210 -0.262 RESID 161 (L): C 180.140 180.140 178.613 1.527 RESID 161 (L): CA 58.003 58.003 57.737 0.266 RESID 161 (L): CB 39.545 39.545 41.055 -1.510 RESID 161 (L): H 8.404 8.404 8.473 -0.069 RESID 162 (A): N 119.775 119.775 120.634 -0.859 RESID 162 (A): HA 4.034 4.034 4.006 0.028 RESID 162 (A): C 182.331 182.331 179.922 2.409 RESID 162 (A): CA 54.506 54.506 54.791 -0.285 RESID 162 (A): CB 17.924 17.924 18.043 -0.119 RESID 162 (A): H 8.637 8.637 8.330 0.307 RESID 163 (S): N 116.587 116.587 115.168 1.419 RESID 163 (S): HA 4.076 4.076 4.224 -0.148 RESID 163 (S): C 177.404 177.404 175.396 2.008 RESID 163 (S): CA 60.665 60.665 60.287 0.378 RESID 163 (S): CB 62.215 62.215 63.220 -1.005 RESID 163 (S): H 8.140 8.140 7.715 0.425 RESID 164 (Y): N 120.891 120.891 118.171 2.720 RESID 164 (Y): HA 4.465 4.465 4.632 -0.167 RESID 164 (Y): C 175.911 175.911 175.925 -0.014 RESID 164 (Y): CA 59.970 59.970 58.373 1.597 RESID 164 (Y): CB 39.150 39.150 39.508 -0.357 RESID 164 (Y): H 7.635 7.635 7.621 0.014 RESID 165 (G): N 106.365 106.365 107.060 -0.695 RESID 165 (G): C 173.834 173.834 174.617 -0.783 RESID 165 (G): CA 44.773 44.773 45.420 -0.647 RESID 165 (G): H 7.868 7.868 7.742 0.126 RESID 166 (L): N 119.882 119.882 121.952 -2.070 RESID 166 (L): HA 3.905 3.905 3.963 -0.058 RESID 166 (L): C 175.688 175.688 176.190 -0.502 RESID 166 (L): CA 55.780 55.780 54.739 1.042 RESID 166 (L): CB 42.281 42.281 40.152 2.129 RESID 166 (L): H 6.595 6.595 7.781 -1.186 RESID 167 (K): N 119.566 119.566 122.549 -2.983 RESID 167 (K): HA 4.447 4.447 4.331 0.116 RESID 167 (K): C 174.800 174.800 176.063 -1.263 RESID 167 (K): CA 53.843 53.843 55.464 -1.621 RESID 167 (K): CB 35.493 35.493 33.493 2.000 RESID 167 (K): H 8.570 8.570 7.752 0.818 RESID 168 (D): N 116.485 116.485 119.983 -3.498 RESID 168 (D): HA 4.140 4.140 4.428 -0.288 RESID 168 (D): C 177.544 177.544 177.647 -0.103 RESID 168 (D): CA 56.207 56.207 55.160 1.047 RESID 168 (D): CB 42.007 42.007 39.971 2.036 RESID 168 (D): H 8.054 8.054 8.274 -0.220 RESID 169 (G): N 114.942 114.942 113.070 1.872 RESID 169 (G): C 175.186 175.186 174.586 0.600 RESID 169 (G): CA 44.889 44.889 44.847 0.042 RESID 169 (G): H 9.146 9.146 8.888 0.258 RESID 170 (D): N 122.110 122.110 122.524 -0.414 RESID 170 (D): HA 4.731 4.731 4.821 -0.090 RESID 170 (D): C 174.550 174.550 175.049 -0.499 RESID 170 (D): CA 54.913 54.913 54.515 0.398 RESID 170 (D): CB 42.308 42.308 42.169 0.139 RESID 170 (D): H 8.001 8.001 8.004 -0.003 RESID 171 (V): N 117.379 117.379 120.473 -3.094 RESID 171 (V): HA 5.072 5.072 4.984 0.088 RESID 171 (V): C 176.316 176.316 175.934 0.382 RESID 171 (V): CA 59.735 59.735 60.721 -0.986 RESID 171 (V): CB 34.001 34.001 33.784 0.217 RESID 171 (V): H 7.962 7.962 8.256 -0.294 RESID 172 (V): N 122.434 122.434 120.317 2.117 RESID 172 (V): HA 4.660 4.660 4.902 -0.242 RESID 172 (V): C 173.454 173.454 174.447 -0.993 RESID 172 (V): CA 59.462 59.462 59.398 0.064 RESID 172 (V): CB 34.809 34.809 35.061 -0.252 RESID 172 (V): H 8.931 8.931 9.058 -0.127 RESID 173 (I): N 124.245 124.245 122.089 2.156 RESID 173 (I): HA 5.041 5.041 4.884 0.157 RESID 173 (I): C 174.643 174.643 174.832 -0.189 RESID 173 (I): CA 59.098 59.098 59.758 -0.660 RESID 173 (I): CB 39.799 39.799 39.778 0.021 RESID 173 (I): H 8.647 8.647 9.075 -0.428 RESID 174 (L): N 129.949 129.949 129.515 0.434 RESID 174 (L): HA 5.218 5.218 4.839 0.379 RESID 174 (L): C 175.100 175.100 175.068 0.032 RESID 174 (L): CA 53.187 53.187 53.891 -0.704 RESID 174 (L): CB 45.157 45.157 44.013 1.144 RESID 174 (L): H 8.906 8.906 9.087 -0.181 RESID 175 (R): N 124.110 124.110 125.545 -1.435 RESID 175 (R): HA 5.037 5.037 4.765 0.272 RESID 175 (R): C 174.849 174.849 174.691 0.158 RESID 175 (R): CA 54.087 54.087 55.267 -1.180 RESID 175 (R): CB 32.882 32.882 31.684 1.198 RESID 175 (R): H 8.995 8.995 9.274 -0.279 N HA C CA CB H RESID 96 (I): 8.013 -0.189 -0.188 -1.085 -0.040 0.270 RESID 97 (E): -0.083 0.370 -0.061 0.321 0.320 -0.042 RESID 98 (G): 1.157 ----- 0.263 0.246 ----- 0.540 RESID 99 (R): 0.901 0.222 1.318 -1.166 0.893 -0.593 RESID 100 (H): 5.006 0.020 1.279 0.742 -0.620 0.421 RESID 101 (M): 2.851 -0.197 -0.792 0.209 -1.234 -0.376 RESID 102 (L): 4.041 -0.370 2.475 -0.489 -2.366 0.690 RESID 103 (L): -1.132 0.046 0.596 -0.892 -1.313 -0.628 RESID 104 (T): 1.034 -0.463 -1.463 0.143 -0.635 -0.583 RESID 105 (V): 2.800 -0.017 1.007 -1.066 -1.809 -0.011 RESID 106 (Y): -1.639 -0.109 0.342 -0.590 -1.586 -0.625 RESID 107 (C): -4.309 0.475 0.719 -0.624 -0.123 -0.186 RESID 108 (V): -3.098 0.081 2.043 -1.030 0.236 -0.722 RESID 109 (R): -2.995 -0.256 1.927 1.190 -1.356 -0.187 RESID 110 (R): -1.138 -0.176 0.202 -0.169 -0.863 -0.152 RESID 111 (D): -2.448 -0.342 0.730 0.065 -0.925 -0.562 RESID 112 (L): -4.395 -0.227 1.161 0.816 -1.725 0.324 RESID 113 (S): 3.861 -0.163 -1.520 0.667 0.856 0.247 RESID 114 (E): -1.034 0.888 1.792 -1.217 2.419 0.630 RESID 115 (V): -0.245 0.112 0.133 0.104 0.611 0.086 RESID 116 (T): 1.211 0.345 0.498 0.397 0.960 0.374 RESID 117 (F): -0.644 -0.070 -0.125 -0.839 -0.941 -0.128 RESID 118 (S): -1.620 0.043 0.470 -1.094 -0.610 0.003 RESID 119 (L): -0.004 -0.160 -0.050 -0.397 1.003 -0.010 RESID 120 (Q): 2.456 -0.378 1.095 -0.034 -0.742 0.368 RESID 121 (V): 2.627 0.125 -0.142 -1.118 -0.335 0.106 RESID 122 (D): 1.581 -0.339 -0.448 -0.226 -1.021 -1.909 RESID 123 (A): 1.639 -0.327 -0.926 -0.033 -0.331 -0.245 RESID 124 (D): -3.420 -0.052 1.496 0.734 -0.872 0.032 RESID 125 (F): -0.021 0.192 1.569 -2.189 -1.537 0.441 RESID 126 (E): -4.734 -0.220 1.619 -0.852 0.928 0.049 RESID 127 (L): -1.228 -0.146 1.268 0.209 0.956 -0.251 RESID 128 (H): -2.736 -0.114 0.247 -0.305 0.140 0.995 RESID 129 (N): 1.088 -0.198 0.100 -0.292 0.487 -1.358 RESID 130 (F): -0.554 -0.260 0.116 -0.284 0.458 -0.993 RESID 131 (R): 0.507 -0.457 0.574 1.301 0.707 0.175 RESID 132 (A): -1.778 -0.112 1.259 0.430 -1.003 -0.071 RESID 133 (L): -0.040 -0.059 1.135 -1.080 0.206 -0.776 RESID 134 (C): -0.983 -0.450 1.570 2.910 0.084 -0.340 RESID 135 (E): 1.484 -0.099 0.227 -0.404 -0.349 0.053 RESID 136 (L): 0.251 -0.125 0.500 -0.324 -0.572 -0.660 RESID 137 (E): -2.472 -0.118 -0.607 -1.395 -0.301 -0.571 RESID 138 (S): -2.132 -0.078 0.154 0.848 2.541 -0.168 RESID 139 (G): 2.504 ----- 0.004 -0.263 ----- 0.126 RESID 140 (I): 8.966 -0.621 ----- 0.631 -1.110 0.788 RESID 141 (P): ----- -0.568 1.309 0.379 0.111 ----- RESID 142 (A): 0.068 -0.076 0.945 -0.590 -0.108 -0.040 RESID 143 (A): -1.661 0.014 0.226 -0.246 0.178 0.004 RESID 144 (E): -2.143 -0.237 0.775 -0.530 0.979 -0.117 RESID 145 (S): 0.386 -0.366 0.798 0.746 -0.996 -0.401 RESID 146 (Q): 3.218 -0.356 0.711 0.074 -2.256 0.217 RESID 147 (I): 1.627 0.038 1.200 0.107 -2.044 0.279 RESID 148 (V): 0.170 -0.392 0.858 0.242 -0.828 0.576 RESID 149 (Y): 0.057 0.003 0.324 -1.282 -0.614 -0.605 RESID 150 (A): 3.170 -0.060 0.728 -0.163 -1.032 -0.264 RESID 151 (E): -5.820 -0.373 -0.216 -0.067 -0.840 -0.286 RESID 152 (R): 3.210 0.003 ----- -0.501 -0.164 0.134 RESID 153 (P): ----- 0.144 0.140 -0.962 -1.101 ----- RESID 154 (L): -0.533 -0.155 1.016 -0.622 0.283 0.390 RESID 155 (T): -2.300 0.163 -1.326 -2.510 0.832 0.002 RESID 156 (D): -1.601 0.096 ----- -0.282 -0.280 -0.564 RESID 157 (N): ----- 0.077 -0.184 0.436 0.624 ----- RESID 158 (H): -1.764 0.322 -1.342 -1.852 -0.737 0.946 RESID 159 (R): 0.155 -0.330 0.257 -0.323 -0.153 -0.447 RESID 160 (S): 2.640 -0.075 -0.012 -1.336 0.424 0.152 RESID 161 (L): -1.980 -0.262 1.527 0.266 -1.510 -0.069 RESID 162 (A): -0.859 0.028 2.409 -0.285 -0.119 0.307 RESID 163 (S): 1.419 -0.148 2.008 0.378 -1.005 0.425 RESID 164 (Y): 2.720 -0.167 -0.014 1.597 -0.357 0.014 RESID 165 (G): -0.695 ----- -0.783 -0.647 ----- 0.126 RESID 166 (L): -2.070 -0.058 -0.502 1.042 2.129 -1.186 RESID 167 (K): -2.983 0.116 -1.263 -1.621 2.000 0.818 RESID 168 (D): -3.498 -0.288 -0.103 1.047 2.036 -0.220 RESID 169 (G): 1.872 ----- 0.600 0.042 ----- 0.258 RESID 170 (D): -0.414 -0.090 -0.499 0.398 0.139 -0.003 RESID 171 (V): -3.094 0.088 0.382 -0.986 0.217 -0.294 RESID 172 (V): 2.117 -0.242 -0.993 0.064 -0.252 -0.127 RESID 173 (I): 2.156 0.157 -0.189 -0.660 0.021 -0.428 RESID 174 (L): 0.434 0.379 0.032 -0.704 1.144 -0.181 RESID 175 (R): -1.435 0.272 0.158 -1.180 1.198 -0.279 DATA CS_STAT_INFO N RMS: 2.642 ppm Count: 77 Average Difference: -0.022 +/- 2.659 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 84 Average Difference: 0.048 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.001 ppm Count: 78 Average Difference: -0.435 +/- 0.908 ppm DATA CS_STAT_INFO CA RMS: 0.891 ppm Count: 81 Average Difference: 0.219 +/- 0.869 ppm DATA CS_STAT_INFO CB RMS: 1.081 ppm Count: 77 Average Difference: 0.138 +/- 1.079 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 77 Average Difference: 0.082 +/- 0.507 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 175.014 0.464 RESID 95 (H): CA 56.175 56.175 56.188 -0.013 RESID 95 (H): CB 30.684 30.684 29.676 1.008 RESID 96 (I): N 123.708 123.708 121.387 2.321 RESID 96 (I): HA 3.996 3.996 4.537 -0.541 RESID 96 (I): C 176.138 176.138 176.264 -0.126 RESID 96 (I): CA 60.581 60.581 59.974 0.607 RESID 96 (I): CB 38.432 38.432 40.868 -2.436 RESID 96 (I): H 8.059 8.059 8.368 -0.309 RESID 97 (E): N 125.458 125.458 121.138 4.320 RESID 97 (E): HA 4.513 4.513 4.310 0.203 RESID 97 (E): C 177.116 177.116 176.582 0.534 RESID 97 (E): CA 56.439 56.439 56.229 0.210 RESID 97 (E): CB 30.017 30.017 29.926 0.091 RESID 97 (E): H 8.444 8.444 8.883 -0.439 RESID 98 (G): N 110.618 110.618 107.755 2.863 RESID 98 (G): C 174.104 174.104 173.257 0.847 RESID 98 (G): CA 45.110 45.110 44.389 0.721 RESID 98 (G): H 8.382 8.382 7.582 0.800 RESID 99 (R): N 120.507 120.507 121.384 -0.877 RESID 99 (R): HA 4.202 4.202 4.730 -0.528 RESID 99 (R): C 175.895 175.895 174.914 0.981 RESID 99 (R): CA 55.354 55.354 55.606 -0.252 RESID 99 (R): CB 30.396 30.396 31.588 -1.192 RESID 99 (R): H 8.133 8.133 8.499 -0.366 RESID 100 (H): N 119.799 119.799 117.776 2.023 RESID 100 (H): HA 4.867 4.867 4.826 0.041 RESID 100 (H): C 174.942 174.942 172.803 2.139 RESID 100 (H): CA 55.327 55.327 55.326 0.001 RESID 100 (H): CB 31.634 31.634 30.901 0.733 RESID 100 (H): H 7.957 7.957 8.058 -0.101 RESID 101 (M): N 119.170 119.170 117.971 1.199 RESID 101 (M): HA 4.538 4.538 4.652 -0.114 RESID 101 (M): C 172.869 172.869 173.933 -1.064 RESID 101 (M): CA 54.364 54.364 54.288 0.076 RESID 101 (M): CB 35.740 35.740 36.749 -1.009 RESID 101 (M): H 8.809 8.809 9.135 -0.326 RESID 102 (L): N 125.664 125.664 122.960 2.704 RESID 102 (L): HA 4.917 4.917 5.328 -0.411 RESID 102 (L): C 176.723 176.723 174.294 2.429 RESID 102 (L): CA 53.679 53.679 54.059 -0.380 RESID 102 (L): CB 42.939 42.939 44.730 -1.791 RESID 102 (L): H 9.121 9.121 8.486 0.635 RESID 103 (L): N 125.678 125.678 127.149 -1.471 RESID 103 (L): HA 4.978 4.978 4.928 0.050 RESID 103 (L): C 176.426 176.426 175.942 0.484 RESID 103 (L): CA 52.540 52.540 53.385 -0.844 RESID 103 (L): CB 44.909 44.909 45.944 -1.035 RESID 103 (L): H 8.747 8.747 9.297 -0.550 RESID 104 (T): N 119.440 119.440 118.580 0.860 RESID 104 (T): HA 4.417 4.417 4.919 -0.502 RESID 104 (T): C 171.950 171.950 173.485 -1.535 RESID 104 (T): CA 62.365 62.365 62.270 0.095 RESID 104 (T): CB 69.608 69.608 70.174 -0.566 RESID 104 (T): H 8.416 8.416 9.057 -0.641 RESID 105 (V): N 127.426 127.426 125.152 2.274 RESID 105 (V): HA 4.559 4.559 4.503 0.056 RESID 105 (V): C 174.685 174.685 173.684 1.001 RESID 105 (V): CA 60.031 60.031 61.230 -1.199 RESID 105 (V): CB 31.897 31.897 33.546 -1.649 RESID 105 (V): H 8.956 8.956 8.968 -0.012 RESID 106 (Y): N 127.513 127.513 129.675 -2.162 RESID 106 (Y): HA 4.801 4.801 5.068 -0.267 RESID 106 (Y): C 174.460 174.460 173.828 0.632 RESID 106 (Y): CA 55.620 55.620 54.917 0.703 RESID 106 (Y): CB 38.878 38.878 40.515 -1.637 RESID 106 (Y): H 8.693 8.693 9.279 -0.586 RESID 107 (C): N 124.214 124.214 128.401 -4.187 RESID 107 (C): HA 5.482 5.482 5.106 0.376 RESID 107 (C): C 174.009 174.009 172.789 1.220 RESID 107 (C): CA 56.129 56.129 56.287 -0.158 RESID 107 (C): CB 28.919 28.919 29.583 -0.664 RESID 107 (C): H 8.931 8.931 9.227 -0.296 RESID 108 (V): N 127.025 127.025 127.077 -0.052 RESID 108 (V): HA 4.487 4.487 4.181 0.306 RESID 108 (V): C 176.608 176.608 173.989 2.619 RESID 108 (V): CA 61.041 61.041 61.208 -0.167 RESID 108 (V): CB 33.145 33.145 33.890 -0.745 RESID 108 (V): H 8.619 8.619 9.009 -0.390 RESID 109 (R): N 124.574 124.574 124.681 -0.107 RESID 109 (R): HA 4.353 4.353 4.763 -0.410 RESID 109 (R): C 178.919 178.919 176.553 2.366 RESID 109 (R): CA 56.248 56.248 54.386 1.862 RESID 109 (R): CB 31.000 31.000 33.627 -2.627 RESID 109 (R): H 8.626 8.626 8.648 -0.022 RESID 110 (R): N 121.981 121.981 122.794 -0.813 RESID 110 (R): HA 3.975 3.975 4.116 -0.141 RESID 110 (R): C 176.883 176.883 176.597 0.286 RESID 110 (R): CA 58.415 58.415 58.617 -0.202 RESID 110 (R): CB 29.350 29.350 30.163 -0.813 RESID 110 (R): H 8.600 8.600 8.735 -0.135 RESID 111 (D): N 115.829 115.829 117.876 -2.047 RESID 111 (D): HA 4.328 4.328 4.615 -0.287 RESID 111 (D): C 176.670 176.670 175.878 0.792 RESID 111 (D): CA 53.132 53.132 53.321 -0.189 RESID 111 (D): CB 39.193 39.193 40.172 -0.979 RESID 111 (D): H 7.618 7.618 8.147 -0.529 RESID 112 (L): N 113.260 113.260 117.781 -4.521 RESID 112 (L): HA 3.784 3.784 4.219 -0.435 RESID 112 (L): C 177.162 177.162 176.107 1.055 RESID 112 (L): CA 56.737 56.737 55.721 1.016 RESID 112 (L): CB 38.223 38.223 39.856 -1.633 RESID 112 (L): H 8.031 8.031 7.588 0.443 RESID 113 (S): N 116.989 116.989 113.219 3.770 RESID 113 (S): HA 4.267 4.267 4.457 -0.190 RESID 113 (S): C 173.074 173.074 174.641 -1.567 RESID 113 (S): CA 58.927 58.927 58.226 0.701 RESID 113 (S): CB 63.590 63.590 62.773 0.817 RESID 113 (S): H 8.226 8.226 7.920 0.306 RESID 114 (E): N 118.423 118.423 119.715 -1.292 RESID 114 (E): HA 5.445 5.445 4.421 1.024 RESID 114 (E): C 176.914 176.914 175.084 1.830 RESID 114 (E): CA 54.456 54.456 55.803 -1.347 RESID 114 (E): CB 33.419 33.419 30.876 2.543 RESID 114 (E): H 8.278 8.278 7.744 0.534 RESID 115 (V): N 120.536 120.536 122.007 -1.471 RESID 115 (V): HA 4.476 4.476 4.582 -0.106 RESID 115 (V): C 173.316 173.316 173.853 -0.537 RESID 115 (V): CA 60.669 60.669 60.785 -0.116 RESID 115 (V): CB 35.186 35.186 35.791 -0.605 RESID 115 (V): H 8.591 8.591 8.711 -0.120 RESID 116 (T): N 120.039 120.039 121.043 -1.004 RESID 116 (T): HA 5.472 5.472 5.556 -0.084 RESID 116 (T): C 173.805 173.805 173.632 0.173 RESID 116 (T): CA 59.714 59.714 59.485 0.229 RESID 116 (T): CB 70.772 70.772 70.041 0.731 RESID 116 (T): H 8.286 8.286 8.222 0.064 RESID 117 (F): N 121.867 121.867 122.721 -0.854 RESID 117 (F): HA 4.894 4.894 5.002 -0.108 RESID 117 (F): C 172.895 172.895 172.914 -0.019 RESID 117 (F): CA 55.477 55.477 56.326 -0.849 RESID 117 (F): CB 40.117 40.117 41.315 -1.198 RESID 117 (F): H 8.370 8.370 8.766 -0.396 RESID 118 (S): N 114.737 114.737 115.635 -0.898 RESID 118 (S): HA 5.466 5.466 5.556 -0.090 RESID 118 (S): C 173.624 173.624 173.395 0.229 RESID 118 (S): CA 56.619 56.619 57.738 -1.119 RESID 118 (S): CB 65.014 65.014 66.274 -1.260 RESID 118 (S): H 8.637 8.637 8.493 0.144 RESID 119 (L): N 123.080 123.080 123.166 -0.086 RESID 119 (L): HA 4.697 4.697 4.838 -0.141 RESID 119 (L): C 174.640 174.640 174.989 -0.349 RESID 119 (L): CA 53.535 53.535 54.064 -0.529 RESID 119 (L): CB 46.771 46.771 46.466 0.305 RESID 119 (L): H 9.007 9.007 9.379 -0.372 RESID 120 (Q): N 123.739 123.739 122.849 0.890 RESID 120 (Q): HA 5.006 5.006 5.255 -0.249 RESID 120 (Q): C 175.709 175.709 174.865 0.844 RESID 120 (Q): CA 54.483 54.483 54.964 -0.481 RESID 120 (Q): CB 29.297 29.297 29.775 -0.478 RESID 120 (Q): H 8.479 8.479 8.473 0.006 RESID 121 (V): N 118.873 118.873 117.175 1.698 RESID 121 (V): HA 4.382 4.382 4.209 0.173 RESID 121 (V): C 173.572 173.572 173.766 -0.194 RESID 121 (V): CA 58.134 58.134 59.242 -1.108 RESID 121 (V): CB 35.283 35.283 35.565 -0.282 RESID 121 (V): H 8.846 8.846 9.083 -0.237 RESID 122 (D): N 121.269 121.269 120.448 0.821 RESID 122 (D): HA 4.466 4.466 4.820 -0.354 RESID 122 (D): C 176.911 176.911 177.688 -0.777 RESID 122 (D): CA 52.878 52.878 53.252 -0.374 RESID 122 (D): CB 41.943 41.943 43.504 -1.561 RESID 122 (D): H 6.289 6.289 8.199 -1.910 RESID 123 (A): N 126.066 126.066 123.846 2.220 RESID 123 (A): HA 3.777 3.777 4.150 -0.373 RESID 123 (A): C 177.018 177.018 177.423 -0.405 RESID 123 (A): CA 54.607 54.607 54.754 -0.147 RESID 123 (A): CB 18.923 18.923 19.378 -0.455 RESID 123 (A): H 8.468 8.468 8.692 -0.224 RESID 124 (D): N 112.700 112.700 115.832 -3.132 RESID 124 (D): HA 4.662 4.662 4.678 -0.016 RESID 124 (D): C 177.275 177.275 175.494 1.781 RESID 124 (D): CA 53.813 53.813 53.718 0.095 RESID 124 (D): CB 40.198 40.198 40.649 -0.451 RESID 124 (D): H 8.342 8.342 8.581 -0.239 RESID 125 (F): N 121.605 121.605 122.193 -0.588 RESID 125 (F): HA 4.511 4.511 4.376 0.135 RESID 125 (F): C 176.641 176.641 174.991 1.650 RESID 125 (F): CA 56.208 56.208 58.691 -2.483 RESID 125 (F): CB 38.709 38.709 40.241 -1.532 RESID 125 (F): H 7.806 7.806 7.331 0.475 RESID 126 (E): N 120.745 120.745 126.733 -5.988 RESID 126 (E): HA 4.217 4.217 4.342 -0.125 RESID 126 (E): C 179.341 179.341 177.570 1.771 RESID 126 (E): CA 55.994 55.994 56.602 -0.608 RESID 126 (E): CB 30.893 30.893 30.443 0.450 RESID 126 (E): H 8.452 8.452 8.139 0.313 RESID 127 (L): N 123.653 123.653 125.380 -1.727 RESID 127 (L): HA 4.004 4.004 4.281 -0.277 RESID 127 (L): C 179.438 179.438 177.950 1.488 RESID 127 (L): CA 58.474 58.474 57.791 0.683 RESID 127 (L): CB 43.065 43.065 41.854 1.211 RESID 127 (L): H 8.395 8.395 8.912 -0.517 RESID 128 (H): N 116.073 116.073 119.536 -3.463 RESID 128 (H): HA 4.001 4.001 4.083 -0.082 RESID 128 (H): C 177.697 177.697 177.429 0.268 RESID 128 (H): CA 59.863 59.863 59.825 0.038 RESID 128 (H): CB 29.995 29.995 30.129 -0.134 RESID 128 (H): H 8.911 8.911 8.040 0.871 RESID 129 (N): N 118.835 118.835 116.978 1.857 RESID 129 (N): HA 4.298 4.298 4.334 -0.036 RESID 129 (N): C 177.857 177.857 177.634 0.223 RESID 129 (N): CA 55.210 55.210 55.429 -0.219 RESID 129 (N): CB 38.223 38.223 37.900 0.323 RESID 129 (N): H 6.621 6.621 7.956 -1.335 RESID 130 (F): N 121.265 121.265 122.127 -0.862 RESID 130 (F): HA 4.265 4.265 4.542 -0.277 RESID 130 (F): C 177.165 177.165 177.001 0.164 RESID 130 (F): CA 61.025 61.025 61.423 -0.398 RESID 130 (F): CB 39.731 39.731 39.302 0.429 RESID 130 (F): H 7.787 7.787 8.762 -0.975 RESID 131 (R): N 119.461 119.461 118.933 0.528 RESID 131 (R): HA 3.468 3.468 3.929 -0.461 RESID 131 (R): C 178.925 178.925 178.377 0.548 RESID 131 (R): CA 59.998 59.998 59.021 0.977 RESID 131 (R): CB 30.125 30.125 29.546 0.579 RESID 131 (R): H 8.896 8.896 8.713 0.183 RESID 132 (A): N 121.581 121.581 122.801 -1.220 RESID 132 (A): HA 4.075 4.075 4.177 -0.102 RESID 132 (A): C 180.711 180.711 179.216 1.495 RESID 132 (A): CA 54.921 54.921 54.389 0.532 RESID 132 (A): CB 17.632 17.632 18.353 -0.721 RESID 132 (A): H 7.396 7.396 7.367 0.029 RESID 133 (L): N 119.857 119.857 119.679 0.178 RESID 133 (L): HA 4.048 4.048 4.083 -0.035 RESID 133 (L): C 179.789 179.789 178.332 1.457 RESID 133 (L): CA 57.419 57.419 58.597 -1.178 RESID 133 (L): CB 42.038 42.038 42.003 0.035 RESID 133 (L): H 7.583 7.583 8.287 -0.704 RESID 134 (C): N 115.570 115.570 116.743 -1.173 RESID 134 (C): HA 3.823 3.823 4.280 -0.457 RESID 134 (C): C 178.409 178.409 176.766 1.643 RESID 134 (C): CA 64.044 64.044 61.339 2.705 RESID 134 (C): CB 26.908 26.908 26.466 0.442 RESID 134 (C): H 7.861 7.861 8.324 -0.463 RESID 135 (E): N 124.038 124.038 123.431 0.607 RESID 135 (E): HA 3.934 3.934 4.060 -0.126 RESID 135 (E): C 178.661 178.661 178.541 0.120 RESID 135 (E): CA 58.914 58.914 59.296 -0.382 RESID 135 (E): CB 29.255 29.255 29.486 -0.231 RESID 135 (E): H 7.791 7.791 7.629 0.162 RESID 136 (L): N 120.552 120.552 120.452 0.100 RESID 136 (L): HA 3.857 3.857 3.987 -0.130 RESID 136 (L): C 179.347 179.347 178.911 0.436 RESID 136 (L): CA 57.596 57.596 57.905 -0.309 RESID 136 (L): CB 41.456 41.456 41.929 -0.473 RESID 136 (L): H 7.440 7.440 7.826 -0.386 RESID 137 (E): N 114.580 114.580 117.478 -2.898 RESID 137 (E): HA 3.811 3.811 3.870 -0.059 RESID 137 (E): C 177.943 177.943 178.609 -0.666 RESID 137 (E): CA 56.935 56.935 58.222 -1.287 RESID 137 (E): CB 29.097 29.097 28.980 0.117 RESID 137 (E): H 7.363 7.363 7.792 -0.429 RESID 138 (S): N 110.577 110.577 113.423 -2.846 RESID 138 (S): HA 4.103 4.103 4.274 -0.171 RESID 138 (S): C 175.808 175.808 175.246 0.562 RESID 138 (S): CA 59.314 59.314 59.480 -0.166 RESID 138 (S): CB 66.341 66.341 64.040 2.301 RESID 138 (S): H 7.731 7.731 8.182 -0.451 RESID 139 (G): N 112.370 112.370 108.464 3.906 RESID 139 (G): C 174.111 174.111 173.999 0.112 RESID 139 (G): CA 45.527 45.527 45.672 -0.145 RESID 139 (G): H 7.997 7.997 7.946 0.051 RESID 140 (I): N 123.665 123.665 120.280 3.385 RESID 140 (I): HA 4.147 4.147 4.398 -0.251 RESID 140 (I): CA 58.157 58.157 57.686 0.471 RESID 140 (I): CB 38.769 38.769 40.903 -2.134 RESID 140 (I): H 8.039 8.039 7.327 0.712 RESID 141 (P): HA 4.039 4.039 4.449 -0.410 RESID 141 (P): C 178.482 178.482 177.071 1.411 RESID 141 (P): CA 62.804 62.804 62.957 -0.153 RESID 141 (P): CB 31.975 31.975 31.844 0.131 RESID 142 (A): N 128.827 128.827 129.299 -0.472 RESID 142 (A): HA 4.058 4.058 4.152 -0.094 RESID 142 (A): C 180.067 180.067 179.210 0.857 RESID 142 (A): CA 53.983 53.983 54.498 -0.515 RESID 142 (A): CB 18.781 18.781 18.871 -0.090 RESID 142 (A): H 9.166 9.166 9.417 -0.251 RESID 143 (A): N 118.038 118.038 120.904 -2.866 RESID 143 (A): HA 4.079 4.079 4.094 -0.015 RESID 143 (A): C 178.775 178.775 178.470 0.305 RESID 143 (A): CA 54.036 54.036 54.160 -0.124 RESID 143 (A): CB 18.655 18.655 18.696 -0.041 RESID 143 (A): H 8.494 8.494 8.241 0.253 RESID 144 (E): N 114.118 114.118 117.354 -3.236 RESID 144 (E): HA 4.397 4.397 4.533 -0.136 RESID 144 (E): C 176.061 176.061 175.407 0.654 RESID 144 (E): CA 54.972 54.972 55.720 -0.748 RESID 144 (E): CB 30.716 30.716 29.880 0.836 RESID 144 (E): H 7.722 7.722 7.813 -0.091 RESID 145 (S): N 113.079 113.079 113.542 -0.463 RESID 145 (S): HA 4.591 4.591 4.918 -0.327 RESID 145 (S): C 173.880 173.880 172.864 1.016 RESID 145 (S): CA 57.641 57.641 56.507 1.134 RESID 145 (S): CB 64.948 64.948 66.131 -1.183 RESID 145 (S): H 7.335 7.335 7.723 -0.388 RESID 146 (Q): N 121.084 121.084 119.369 1.715 RESID 146 (Q): HA 4.507 4.507 4.782 -0.275 RESID 146 (Q): C 174.580 174.580 173.618 0.962 RESID 146 (Q): CA 54.282 54.282 54.829 -0.547 RESID 146 (Q): CB 31.119 31.119 32.787 -1.668 RESID 146 (Q): H 8.729 8.729 8.361 0.368 RESID 147 (I): N 125.168 125.168 125.388 -0.220 RESID 147 (I): HA 4.896 4.896 5.186 -0.290 RESID 147 (I): C 175.032 175.032 173.592 1.440 RESID 147 (I): CA 59.471 59.471 59.248 0.223 RESID 147 (I): CB 38.420 38.420 41.546 -3.126 RESID 147 (I): H 8.883 8.883 8.453 0.430 RESID 148 (V): N 128.681 128.681 124.480 4.201 RESID 148 (V): HA 4.450 4.450 5.034 -0.584 RESID 148 (V): C 174.563 174.563 172.943 1.620 RESID 148 (V): CA 60.788 60.788 59.569 1.219 RESID 148 (V): CB 34.290 34.290 35.377 -1.087 RESID 148 (V): H 9.540 9.540 9.121 0.419 RESID 149 (Y): N 126.782 126.782 125.655 1.127 RESID 149 (Y): HA 4.954 4.954 5.012 -0.058 RESID 149 (Y): C 174.821 174.821 175.206 -0.385 RESID 149 (Y): CA 55.326 55.326 56.008 -0.682 RESID 149 (Y): CB 41.734 41.734 41.577 0.157 RESID 149 (Y): H 8.531 8.531 8.988 -0.457 RESID 150 (A): N 133.938 133.938 131.151 2.787 RESID 150 (A): HA 3.566 3.566 3.666 -0.100 RESID 150 (A): C 176.721 176.721 176.358 0.363 RESID 150 (A): CA 52.615 52.615 52.826 -0.211 RESID 150 (A): CB 15.629 15.629 16.724 -1.095 RESID 150 (A): H 8.859 8.859 9.292 -0.433 RESID 151 (E): N 106.551 106.551 112.328 -5.777 RESID 151 (E): HA 3.427 3.427 3.809 -0.382 RESID 151 (E): C 175.774 175.774 176.019 -0.245 RESID 151 (E): CA 57.574 57.574 57.697 -0.123 RESID 151 (E): CB 27.549 27.549 28.118 -0.569 RESID 151 (E): H 8.234 8.234 8.827 -0.593 RESID 152 (R): N 122.088 122.088 118.711 3.377 RESID 152 (R): HA 4.861 4.861 4.867 -0.006 RESID 152 (R): CA 52.541 52.541 53.093 -0.552 RESID 152 (R): CB 31.736 31.736 32.658 -0.922 RESID 152 (R): H 7.940 7.940 7.792 0.148 RESID 153 (P): HA 4.828 4.828 4.726 0.102 RESID 153 (P): C 177.060 177.060 176.741 0.319 RESID 153 (P): CA 61.661 61.661 62.578 -0.916 RESID 153 (P): CB 31.416 31.416 32.594 -1.178 RESID 154 (L): N 125.156 125.156 124.851 0.305 RESID 154 (L): HA 4.281 4.281 4.462 -0.181 RESID 154 (L): C 177.761 177.761 177.284 0.477 RESID 154 (L): CA 53.544 53.544 54.090 -0.546 RESID 154 (L): CB 39.677 39.677 39.695 -0.018 RESID 154 (L): H 8.886 8.886 8.218 0.668 RESID 155 (T): N 111.734 111.734 113.091 -1.357 RESID 155 (T): HA 4.334 4.334 4.227 0.107 RESID 155 (T): C 174.355 174.355 175.769 -1.414 RESID 155 (T): CA 61.826 61.826 64.310 -2.484 RESID 155 (T): CB 69.814 69.814 69.416 0.398 RESID 155 (T): H 8.000 8.000 7.837 0.163 RESID 156 (D): N 121.645 121.645 125.373 -3.728 RESID 156 (D): HA 4.881 4.881 4.910 -0.029 RESID 156 (D): CA 52.666 52.666 54.390 -1.724 RESID 156 (D): CB 40.535 40.535 40.189 0.346 RESID 156 (D): H 7.662 7.662 8.133 -0.471 RESID 157 (N): HA 4.585 4.585 4.532 0.054 RESID 157 (N): C 176.048 176.048 175.917 0.131 RESID 157 (N): CA 54.889 54.889 55.854 -0.965 RESID 157 (N): CB 38.879 38.879 38.466 0.413 RESID 158 (H): N 116.116 116.116 118.964 -2.848 RESID 158 (H): HA 4.910 4.910 4.462 0.448 RESID 158 (H): C 174.432 174.432 175.499 -1.067 RESID 158 (H): CA 55.464 55.464 57.831 -2.367 RESID 158 (H): CB 28.919 28.919 29.955 -1.036 RESID 158 (H): H 8.422 8.422 8.299 0.123 RESID 159 (R): N 120.591 120.591 119.454 1.137 RESID 159 (R): HA 4.292 4.292 4.236 0.056 RESID 159 (R): C 176.068 176.068 175.830 0.238 RESID 159 (R): CA 54.829 54.829 56.223 -1.394 RESID 159 (R): CB 31.660 31.660 31.268 0.392 RESID 159 (R): H 7.092 7.092 7.688 -0.596 RESID 160 (S): N 118.074 118.074 115.846 2.228 RESID 160 (S): HA 4.947 4.947 4.902 0.045 RESID 160 (S): C 176.459 176.459 175.962 0.497 RESID 160 (S): CA 56.232 56.232 57.162 -0.930 RESID 160 (S): CB 65.085 65.085 65.148 -0.063 RESID 160 (S): H 8.658 8.658 8.237 0.421 RESID 161 (L): N 119.816 119.816 120.976 -1.160 RESID 161 (L): HA 3.948 3.948 4.120 -0.172 RESID 161 (L): C 180.140 180.140 178.786 1.354 RESID 161 (L): CA 58.003 58.003 58.104 -0.101 RESID 161 (L): CB 39.545 39.545 41.207 -1.662 RESID 161 (L): H 8.404 8.404 8.627 -0.223 RESID 162 (A): N 119.775 119.775 121.043 -1.268 RESID 162 (A): HA 4.034 4.034 4.053 -0.019 RESID 162 (A): C 182.331 182.331 179.916 2.415 RESID 162 (A): CA 54.506 54.506 54.818 -0.312 RESID 162 (A): CB 17.924 17.924 18.076 -0.152 RESID 162 (A): H 8.637 8.637 7.967 0.670 RESID 163 (S): N 116.587 116.587 114.951 1.636 RESID 163 (S): HA 4.076 4.076 4.248 -0.172 RESID 163 (S): C 177.404 177.404 174.917 2.487 RESID 163 (S): CA 60.665 60.665 61.055 -0.390 RESID 163 (S): CB 62.215 62.215 63.152 -0.937 RESID 163 (S): H 8.140 8.140 7.706 0.434 RESID 164 (Y): N 120.891 120.891 117.714 3.177 RESID 164 (Y): HA 4.465 4.465 4.550 -0.085 RESID 164 (Y): C 175.911 175.911 176.499 -0.588 RESID 164 (Y): CA 59.970 59.970 58.340 1.630 RESID 164 (Y): CB 39.150 39.150 39.145 0.005 RESID 164 (Y): H 7.635 7.635 7.538 0.097 RESID 165 (G): N 106.365 106.365 107.800 -1.435 RESID 165 (G): C 173.834 173.834 174.674 -0.840 RESID 165 (G): CA 44.773 44.773 45.294 -0.521 RESID 165 (G): H 7.868 7.868 7.617 0.251 RESID 166 (L): N 119.882 119.882 120.940 -1.058 RESID 166 (L): HA 3.905 3.905 4.126 -0.221 RESID 166 (L): C 175.688 175.688 176.736 -1.048 RESID 166 (L): CA 55.780 55.780 54.862 0.918 RESID 166 (L): CB 42.281 42.281 40.617 1.664 RESID 166 (L): H 6.595 6.595 7.798 -1.202 RESID 167 (K): N 119.566 119.566 122.992 -3.426 RESID 167 (K): HA 4.447 4.447 4.210 0.237 RESID 167 (K): C 174.800 174.800 176.195 -1.395 RESID 167 (K): CA 53.843 53.843 54.448 -0.605 RESID 167 (K): CB 35.493 35.493 32.788 2.705 RESID 167 (K): H 8.570 8.570 8.198 0.372 RESID 168 (D): N 116.485 116.485 119.193 -2.708 RESID 168 (D): HA 4.140 4.140 4.441 -0.301 RESID 168 (D): C 177.544 177.544 177.692 -0.148 RESID 168 (D): CA 56.207 56.207 55.117 1.090 RESID 168 (D): CB 42.007 42.007 40.188 1.819 RESID 168 (D): H 8.054 8.054 8.259 -0.205 RESID 169 (G): N 114.942 114.942 114.576 0.366 RESID 169 (G): C 175.186 175.186 174.890 0.296 RESID 169 (G): CA 44.889 44.889 44.839 0.050 RESID 169 (G): H 9.146 9.146 9.077 0.069 RESID 170 (D): N 122.110 122.110 122.614 -0.504 RESID 170 (D): HA 4.731 4.731 4.872 -0.141 RESID 170 (D): C 174.550 174.550 175.412 -0.862 RESID 170 (D): CA 54.913 54.913 54.957 -0.044 RESID 170 (D): CB 42.308 42.308 41.873 0.435 RESID 170 (D): H 8.001 8.001 8.057 -0.056 RESID 171 (V): N 117.379 117.379 120.649 -3.270 RESID 171 (V): HA 5.072 5.072 4.924 0.148 RESID 171 (V): C 176.316 176.316 175.784 0.532 RESID 171 (V): CA 59.735 59.735 60.973 -1.238 RESID 171 (V): CB 34.001 34.001 33.575 0.426 RESID 171 (V): H 7.962 7.962 8.277 -0.315 RESID 172 (V): N 122.434 122.434 122.064 0.370 RESID 172 (V): HA 4.660 4.660 5.057 -0.397 RESID 172 (V): C 173.454 173.454 174.198 -0.744 RESID 172 (V): CA 59.462 59.462 59.125 0.337 RESID 172 (V): CB 34.809 34.809 34.594 0.215 RESID 172 (V): H 8.931 8.931 9.097 -0.166 RESID 173 (I): N 124.245 124.245 122.628 1.617 RESID 173 (I): HA 5.041 5.041 4.931 0.110 RESID 173 (I): C 174.643 174.643 174.236 0.407 RESID 173 (I): CA 59.098 59.098 59.981 -0.883 RESID 173 (I): CB 39.799 39.799 40.744 -0.945 RESID 173 (I): H 8.647 8.647 9.057 -0.410 RESID 174 (L): N 129.949 129.949 129.051 0.898 RESID 174 (L): HA 5.218 5.218 5.186 0.032 RESID 174 (L): C 175.100 175.100 174.557 0.543 RESID 174 (L): CA 53.187 53.187 53.111 0.076 RESID 174 (L): CB 45.157 45.157 45.474 -0.317 RESID 174 (L): H 8.906 8.906 9.187 -0.281 RESID 175 (R): N 124.110 124.110 125.727 -1.617 RESID 175 (R): HA 5.037 5.037 4.860 0.177 RESID 175 (R): C 174.849 174.849 175.249 -0.400 RESID 175 (R): CA 54.087 54.087 54.986 -0.899 RESID 175 (R): CB 32.882 32.882 31.014 1.868 RESID 175 (R): H 8.995 8.995 9.184 -0.189 N HA C CA CB H RESID 96 (I): 2.321 -0.541 -0.126 0.607 -2.436 -0.309 RESID 97 (E): 4.320 0.203 0.534 0.210 0.091 -0.439 RESID 98 (G): 2.863 ----- 0.847 0.721 ----- 0.800 RESID 99 (R): -0.877 -0.528 0.981 -0.252 -1.192 -0.366 RESID 100 (H): 2.023 0.041 2.139 0.001 0.733 -0.101 RESID 101 (M): 1.199 -0.114 -1.064 0.076 -1.009 -0.326 RESID 102 (L): 2.704 -0.411 2.429 -0.380 -1.791 0.635 RESID 103 (L): -1.471 0.050 0.484 -0.844 -1.035 -0.550 RESID 104 (T): 0.860 -0.502 -1.535 0.095 -0.566 -0.641 RESID 105 (V): 2.274 0.056 1.001 -1.199 -1.649 -0.012 RESID 106 (Y): -2.162 -0.267 0.632 0.703 -1.637 -0.586 RESID 107 (C): -4.187 0.376 1.220 -0.158 -0.664 -0.296 RESID 108 (V): -0.052 0.306 2.619 -0.167 -0.745 -0.390 RESID 109 (R): -0.107 -0.410 2.366 1.862 -2.627 -0.022 RESID 110 (R): -0.813 -0.141 0.286 -0.202 -0.813 -0.135 RESID 111 (D): -2.047 -0.287 0.792 -0.189 -0.979 -0.529 RESID 112 (L): -4.521 -0.435 1.055 1.016 -1.633 0.443 RESID 113 (S): 3.770 -0.190 -1.567 0.701 0.817 0.306 RESID 114 (E): -1.292 1.024 1.830 -1.347 2.543 0.534 RESID 115 (V): -1.471 -0.106 -0.537 -0.116 -0.605 -0.120 RESID 116 (T): -1.004 -0.084 0.173 0.229 0.731 0.064 RESID 117 (F): -0.854 -0.108 -0.019 -0.849 -1.198 -0.396 RESID 118 (S): -0.898 -0.090 0.229 -1.119 -1.260 0.144 RESID 119 (L): -0.086 -0.141 -0.349 -0.529 0.305 -0.372 RESID 120 (Q): 0.890 -0.249 0.844 -0.481 -0.478 0.006 RESID 121 (V): 1.698 0.173 -0.194 -1.108 -0.282 -0.237 RESID 122 (D): 0.821 -0.354 -0.777 -0.374 -1.561 -1.910 RESID 123 (A): 2.220 -0.373 -0.405 -0.147 -0.455 -0.224 RESID 124 (D): -3.132 -0.016 1.781 0.095 -0.451 -0.239 RESID 125 (F): -0.588 0.135 1.650 -2.483 -1.532 0.475 RESID 126 (E): -5.988 -0.125 1.771 -0.608 0.450 0.313 RESID 127 (L): -1.727 -0.277 1.488 0.683 1.211 -0.517 RESID 128 (H): -3.463 -0.082 0.268 0.038 -0.134 0.871 RESID 129 (N): 1.857 -0.036 0.223 -0.219 0.323 -1.335 RESID 130 (F): -0.862 -0.277 0.164 -0.398 0.429 -0.975 RESID 131 (R): 0.528 -0.461 0.548 0.977 0.579 0.183 RESID 132 (A): -1.220 -0.102 1.495 0.532 -0.721 0.029 RESID 133 (L): 0.178 -0.035 1.457 -1.178 0.035 -0.704 RESID 134 (C): -1.173 -0.457 1.643 2.705 0.442 -0.463 RESID 135 (E): 0.607 -0.126 0.120 -0.382 -0.231 0.162 RESID 136 (L): 0.100 -0.130 0.436 -0.309 -0.473 -0.386 RESID 137 (E): -2.898 -0.059 -0.666 -1.287 0.117 -0.429 RESID 138 (S): -2.846 -0.171 0.562 -0.166 2.301 -0.451 RESID 139 (G): 3.906 ----- 0.112 -0.145 ----- 0.051 RESID 140 (I): 3.385 -0.251 ----- 0.471 -2.134 0.712 RESID 141 (P): ----- -0.410 1.411 -0.153 0.131 ----- RESID 142 (A): -0.472 -0.094 0.857 -0.515 -0.090 -0.251 RESID 143 (A): -2.866 -0.015 0.305 -0.124 -0.041 0.253 RESID 144 (E): -3.236 -0.136 0.654 -0.748 0.836 -0.091 RESID 145 (S): -0.463 -0.327 1.016 1.134 -1.183 -0.388 RESID 146 (Q): 1.715 -0.275 0.962 -0.547 -1.668 0.368 RESID 147 (I): -0.220 -0.290 1.440 0.223 -3.126 0.430 RESID 148 (V): 4.201 -0.584 1.620 1.219 -1.087 0.419 RESID 149 (Y): 1.127 -0.058 -0.385 -0.682 0.157 -0.457 RESID 150 (A): 2.787 -0.100 0.363 -0.211 -1.095 -0.433 RESID 151 (E): -5.777 -0.382 -0.245 -0.123 -0.569 -0.593 RESID 152 (R): 3.377 -0.006 ----- -0.552 -0.922 0.148 RESID 153 (P): ----- 0.102 0.319 -0.916 -1.178 ----- RESID 154 (L): 0.305 -0.181 0.477 -0.546 -0.018 0.668 RESID 155 (T): -1.357 0.107 -1.414 -2.484 0.398 0.163 RESID 156 (D): -3.728 -0.029 ----- -1.724 0.346 -0.471 RESID 157 (N): ----- 0.054 0.131 -0.965 0.413 ----- RESID 158 (H): -2.848 0.448 -1.067 -2.367 -1.036 0.123 RESID 159 (R): 1.137 0.056 0.238 -1.394 0.392 -0.596 RESID 160 (S): 2.228 0.045 0.497 -0.930 -0.063 0.421 RESID 161 (L): -1.160 -0.172 1.354 -0.101 -1.662 -0.223 RESID 162 (A): -1.268 -0.019 2.415 -0.312 -0.152 0.670 RESID 163 (S): 1.636 -0.172 2.487 -0.390 -0.937 0.434 RESID 164 (Y): 3.177 -0.085 -0.588 1.630 0.005 0.097 RESID 165 (G): -1.435 ----- -0.840 -0.521 ----- 0.251 RESID 166 (L): -1.058 -0.221 -1.048 0.918 1.664 -1.202 RESID 167 (K): -3.426 0.237 -1.395 -0.605 2.705 0.372 RESID 168 (D): -2.708 -0.301 -0.148 1.090 1.819 -0.205 RESID 169 (G): 0.366 ----- 0.296 0.050 ----- 0.069 RESID 170 (D): -0.504 -0.141 -0.862 -0.044 0.435 -0.056 RESID 171 (V): -3.270 0.148 0.532 -1.238 0.426 -0.315 RESID 172 (V): 0.370 -0.397 -0.744 0.337 0.215 -0.166 RESID 173 (I): 1.617 0.110 0.407 -0.883 -0.945 -0.410 RESID 174 (L): 0.898 0.032 0.543 0.076 -0.317 -0.281 RESID 175 (R): -1.617 0.177 -0.400 -0.899 1.868 -0.189 DATA CS_STAT_INFO N RMS: 2.342 ppm Count: 77 Average Difference: 0.256 +/- 2.343 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 84 Average Difference: 0.080 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 1.106 ppm Count: 78 Average Difference: -0.469 +/- 1.008 ppm DATA CS_STAT_INFO CA RMS: 0.911 ppm Count: 81 Average Difference: 0.225 +/- 0.889 ppm DATA CS_STAT_INFO CB RMS: 1.169 ppm Count: 77 Average Difference: 0.292 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 77 Average Difference: 0.119 +/- 0.491 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 174.885 0.593 RESID 95 (H): CA 56.175 56.175 56.386 -0.211 RESID 95 (H): CB 30.684 30.684 32.012 -1.328 RESID 96 (I): N 123.708 123.708 119.880 3.828 RESID 96 (I): HA 3.996 3.996 3.662 0.334 RESID 96 (I): C 176.138 176.138 176.224 -0.086 RESID 96 (I): CA 60.581 60.581 62.137 -1.556 RESID 96 (I): CB 38.432 38.432 37.846 0.586 RESID 96 (I): H 8.059 8.059 8.199 -0.140 RESID 97 (E): N 125.458 125.458 119.088 6.370 RESID 97 (E): HA 4.513 4.513 4.043 0.470 RESID 97 (E): C 177.116 177.116 175.393 1.723 RESID 97 (E): CA 56.439 56.439 56.788 -0.349 RESID 97 (E): CB 30.017 30.017 29.494 0.523 RESID 97 (E): H 8.444 8.444 8.843 -0.399 RESID 98 (G): N 110.618 110.618 106.534 4.084 RESID 98 (G): C 174.104 174.104 172.806 1.298 RESID 98 (G): CA 45.110 45.110 44.305 0.805 RESID 98 (G): H 8.382 8.382 8.017 0.365 RESID 99 (R): N 120.507 120.507 121.116 -0.609 RESID 99 (R): HA 4.202 4.202 4.378 -0.176 RESID 99 (R): C 175.895 175.895 174.907 0.988 RESID 99 (R): CA 55.354 55.354 55.372 -0.018 RESID 99 (R): CB 30.396 30.396 30.337 0.059 RESID 99 (R): H 8.133 8.133 8.076 0.057 RESID 100 (H): N 119.799 119.799 119.772 0.027 RESID 100 (H): HA 4.867 4.867 4.771 0.096 RESID 100 (H): C 174.942 174.942 173.481 1.461 RESID 100 (H): CA 55.327 55.327 54.910 0.416 RESID 100 (H): CB 31.634 31.634 32.156 -0.521 RESID 100 (H): H 7.957 7.957 8.332 -0.375 RESID 101 (M): N 119.170 119.170 118.074 1.096 RESID 101 (M): HA 4.538 4.538 4.945 -0.407 RESID 101 (M): C 172.869 172.869 174.051 -1.182 RESID 101 (M): CA 54.364 54.364 54.978 -0.614 RESID 101 (M): CB 35.740 35.740 36.477 -0.737 RESID 101 (M): H 8.809 8.809 9.147 -0.338 RESID 102 (L): N 125.664 125.664 123.642 2.022 RESID 102 (L): HA 4.917 4.917 5.312 -0.395 RESID 102 (L): C 176.723 176.723 174.361 2.362 RESID 102 (L): CA 53.679 53.679 53.529 0.150 RESID 102 (L): CB 42.939 42.939 45.069 -2.130 RESID 102 (L): H 9.121 9.121 9.500 -0.379 RESID 103 (L): N 125.678 125.678 126.841 -1.163 RESID 103 (L): HA 4.978 4.978 5.165 -0.187 RESID 103 (L): C 176.426 176.426 176.091 0.335 RESID 103 (L): CA 52.540 52.540 53.286 -0.746 RESID 103 (L): CB 44.909 44.909 46.087 -1.178 RESID 103 (L): H 8.747 8.747 9.279 -0.532 RESID 104 (T): N 119.440 119.440 119.067 0.373 RESID 104 (T): HA 4.417 4.417 4.717 -0.300 RESID 104 (T): C 171.950 171.950 173.477 -1.527 RESID 104 (T): CA 62.365 62.365 62.893 -0.528 RESID 104 (T): CB 69.608 69.608 69.919 -0.311 RESID 104 (T): H 8.416 8.416 8.987 -0.571 RESID 105 (V): N 127.426 127.426 124.860 2.566 RESID 105 (V): HA 4.559 4.559 4.856 -0.297 RESID 105 (V): C 174.685 174.685 173.734 0.951 RESID 105 (V): CA 60.031 60.031 60.960 -0.929 RESID 105 (V): CB 31.897 31.897 34.127 -2.230 RESID 105 (V): H 8.956 8.956 9.023 -0.067 RESID 106 (Y): N 127.513 127.513 128.710 -1.197 RESID 106 (Y): HA 4.801 4.801 4.969 -0.168 RESID 106 (Y): C 174.460 174.460 173.971 0.489 RESID 106 (Y): CA 55.620 55.620 55.921 -0.301 RESID 106 (Y): CB 38.878 38.878 40.941 -2.063 RESID 106 (Y): H 8.693 8.693 9.260 -0.567 RESID 107 (C): N 124.214 124.214 127.098 -2.884 RESID 107 (C): HA 5.482 5.482 4.977 0.505 RESID 107 (C): C 174.009 174.009 173.471 0.538 RESID 107 (C): CA 56.129 56.129 58.063 -1.934 RESID 107 (C): CB 28.919 28.919 28.959 -0.040 RESID 107 (C): H 8.931 8.931 9.055 -0.124 RESID 108 (V): N 127.025 127.025 126.962 0.063 RESID 108 (V): HA 4.487 4.487 4.476 0.011 RESID 108 (V): C 176.608 176.608 175.150 1.458 RESID 108 (V): CA 61.041 61.041 61.314 -0.273 RESID 108 (V): CB 33.145 33.145 32.764 0.381 RESID 108 (V): H 8.619 8.619 9.307 -0.688 RESID 109 (R): N 124.574 124.574 127.790 -3.216 RESID 109 (R): HA 4.353 4.353 4.871 -0.518 RESID 109 (R): C 178.919 178.919 177.440 1.479 RESID 109 (R): CA 56.248 56.248 55.910 0.338 RESID 109 (R): CB 31.000 31.000 31.295 -0.295 RESID 109 (R): H 8.626 8.626 8.948 -0.322 RESID 110 (R): N 121.981 121.981 124.506 -2.525 RESID 110 (R): HA 3.975 3.975 4.138 -0.163 RESID 110 (R): C 176.883 176.883 176.621 0.262 RESID 110 (R): CA 58.415 58.415 58.426 -0.011 RESID 110 (R): CB 29.350 29.350 30.134 -0.784 RESID 110 (R): H 8.600 8.600 8.287 0.313 RESID 111 (D): N 115.829 115.829 118.152 -2.323 RESID 111 (D): HA 4.328 4.328 4.664 -0.336 RESID 111 (D): C 176.670 176.670 175.942 0.728 RESID 111 (D): CA 53.132 53.132 53.112 0.020 RESID 111 (D): CB 39.193 39.193 40.322 -1.129 RESID 111 (D): H 7.618 7.618 8.061 -0.443 RESID 112 (L): N 113.260 113.260 116.807 -3.547 RESID 112 (L): HA 3.784 3.784 4.049 -0.265 RESID 112 (L): C 177.162 177.162 176.282 0.880 RESID 112 (L): CA 56.737 56.737 55.876 0.861 RESID 112 (L): CB 38.223 38.223 40.185 -1.962 RESID 112 (L): H 8.031 8.031 7.621 0.410 RESID 113 (S): N 116.989 116.989 114.363 2.626 RESID 113 (S): HA 4.267 4.267 4.560 -0.293 RESID 113 (S): C 173.074 173.074 174.703 -1.629 RESID 113 (S): CA 58.927 58.927 58.781 0.146 RESID 113 (S): CB 63.590 63.590 62.641 0.949 RESID 113 (S): H 8.226 8.226 8.217 0.009 RESID 114 (E): N 118.423 118.423 120.719 -2.296 RESID 114 (E): HA 5.445 5.445 4.620 0.825 RESID 114 (E): C 176.914 176.914 175.080 1.834 RESID 114 (E): CA 54.456 54.456 55.954 -1.498 RESID 114 (E): CB 33.419 33.419 31.185 2.234 RESID 114 (E): H 8.278 8.278 7.329 0.949 RESID 115 (V): N 120.536 120.536 121.089 -0.553 RESID 115 (V): HA 4.476 4.476 4.315 0.161 RESID 115 (V): C 173.316 173.316 173.188 0.128 RESID 115 (V): CA 60.669 60.669 60.521 0.148 RESID 115 (V): CB 35.186 35.186 35.517 -0.332 RESID 115 (V): H 8.591 8.591 8.609 -0.018 RESID 116 (T): N 120.039 120.039 119.059 0.980 RESID 116 (T): HA 5.472 5.472 4.934 0.538 RESID 116 (T): C 173.805 173.805 173.221 0.584 RESID 116 (T): CA 59.714 59.714 59.294 0.421 RESID 116 (T): CB 70.772 70.772 69.614 1.158 RESID 116 (T): H 8.286 8.286 7.884 0.402 RESID 117 (F): N 121.867 121.867 122.051 -0.184 RESID 117 (F): HA 4.894 4.894 4.982 -0.088 RESID 117 (F): C 172.895 172.895 172.959 -0.064 RESID 117 (F): CA 55.477 55.477 56.125 -0.648 RESID 117 (F): CB 40.117 40.117 40.909 -0.792 RESID 117 (F): H 8.370 8.370 8.390 -0.020 RESID 118 (S): N 114.737 114.737 115.502 -0.765 RESID 118 (S): HA 5.466 5.466 5.510 -0.044 RESID 118 (S): C 173.624 173.624 173.348 0.276 RESID 118 (S): CA 56.619 56.619 57.103 -0.484 RESID 118 (S): CB 65.014 65.014 66.167 -1.153 RESID 118 (S): H 8.637 8.637 8.502 0.135 RESID 119 (L): N 123.080 123.080 122.934 0.146 RESID 119 (L): HA 4.697 4.697 4.839 -0.142 RESID 119 (L): C 174.640 174.640 175.645 -1.005 RESID 119 (L): CA 53.535 53.535 53.979 -0.444 RESID 119 (L): CB 46.771 46.771 46.017 0.754 RESID 119 (L): H 9.007 9.007 9.130 -0.123 RESID 120 (Q): N 123.739 123.739 121.428 2.311 RESID 120 (Q): HA 5.006 5.006 5.246 -0.240 RESID 120 (Q): C 175.709 175.709 175.338 0.371 RESID 120 (Q): CA 54.483 54.483 54.836 -0.353 RESID 120 (Q): CB 29.297 29.297 29.906 -0.609 RESID 120 (Q): H 8.479 8.479 8.481 -0.002 RESID 121 (V): N 118.873 118.873 116.051 2.822 RESID 121 (V): HA 4.382 4.382 4.255 0.127 RESID 121 (V): C 173.572 173.572 173.672 -0.100 RESID 121 (V): CA 58.134 58.134 59.476 -1.342 RESID 121 (V): CB 35.283 35.283 35.218 0.065 RESID 121 (V): H 8.846 8.846 8.991 -0.145 RESID 122 (D): N 121.269 121.269 119.173 2.096 RESID 122 (D): HA 4.466 4.466 4.954 -0.488 RESID 122 (D): C 176.911 176.911 177.328 -0.417 RESID 122 (D): CA 52.878 52.878 52.578 0.300 RESID 122 (D): CB 41.943 41.943 44.172 -2.229 RESID 122 (D): H 6.289 6.289 8.262 -1.973 RESID 123 (A): N 126.066 126.066 122.732 3.334 RESID 123 (A): HA 3.777 3.777 4.144 -0.367 RESID 123 (A): C 177.018 177.018 177.612 -0.594 RESID 123 (A): CA 54.607 54.607 54.803 -0.196 RESID 123 (A): CB 18.923 18.923 19.281 -0.358 RESID 123 (A): H 8.468 8.468 8.542 -0.074 RESID 124 (D): N 112.700 112.700 114.637 -1.937 RESID 124 (D): HA 4.662 4.662 4.533 0.129 RESID 124 (D): C 177.275 177.275 175.559 1.716 RESID 124 (D): CA 53.813 53.813 53.320 0.493 RESID 124 (D): CB 40.198 40.198 40.357 -0.159 RESID 124 (D): H 8.342 8.342 8.495 -0.153 RESID 125 (F): N 121.605 121.605 122.713 -1.108 RESID 125 (F): HA 4.511 4.511 4.373 0.138 RESID 125 (F): C 176.641 176.641 175.310 1.331 RESID 125 (F): CA 56.208 56.208 58.435 -2.227 RESID 125 (F): CB 38.709 38.709 40.235 -1.526 RESID 125 (F): H 7.806 7.806 7.451 0.355 RESID 126 (E): N 120.745 120.745 126.543 -5.798 RESID 126 (E): HA 4.217 4.217 4.426 -0.209 RESID 126 (E): C 179.341 179.341 177.711 1.630 RESID 126 (E): CA 55.994 55.994 56.925 -0.930 RESID 126 (E): CB 30.893 30.893 30.246 0.647 RESID 126 (E): H 8.452 8.452 8.409 0.043 RESID 127 (L): N 123.653 123.653 123.906 -0.253 RESID 127 (L): HA 4.004 4.004 4.257 -0.253 RESID 127 (L): C 179.438 179.438 178.572 0.866 RESID 127 (L): CA 58.474 58.474 57.303 1.171 RESID 127 (L): CB 43.065 43.065 40.965 2.100 RESID 127 (L): H 8.395 8.395 8.838 -0.443 RESID 128 (H): N 116.073 116.073 119.947 -3.874 RESID 128 (H): HA 4.001 4.001 4.103 -0.102 RESID 128 (H): C 177.697 177.697 177.171 0.526 RESID 128 (H): CA 59.863 59.863 60.850 -0.987 RESID 128 (H): CB 29.995 29.995 30.277 -0.282 RESID 128 (H): H 8.911 8.911 8.297 0.614 RESID 129 (N): N 118.835 118.835 117.152 1.683 RESID 129 (N): HA 4.298 4.298 4.466 -0.168 RESID 129 (N): C 177.857 177.857 177.730 0.127 RESID 129 (N): CA 55.210 55.210 55.684 -0.474 RESID 129 (N): CB 38.223 38.223 37.571 0.652 RESID 129 (N): H 6.621 6.621 8.224 -1.603 RESID 130 (F): N 121.265 121.265 123.029 -1.764 RESID 130 (F): HA 4.265 4.265 4.558 -0.293 RESID 130 (F): C 177.165 177.165 176.339 0.826 RESID 130 (F): CA 61.025 61.025 61.474 -0.449 RESID 130 (F): CB 39.731 39.731 39.220 0.511 RESID 130 (F): H 7.787 7.787 8.631 -0.844 RESID 131 (R): N 119.461 119.461 118.596 0.865 RESID 131 (R): HA 3.468 3.468 3.733 -0.265 RESID 131 (R): C 178.925 178.925 177.908 1.017 RESID 131 (R): CA 59.998 59.998 59.129 0.869 RESID 131 (R): CB 30.125 30.125 29.462 0.663 RESID 131 (R): H 8.896 8.896 8.757 0.139 RESID 132 (A): N 121.581 121.581 123.409 -1.828 RESID 132 (A): HA 4.075 4.075 4.045 0.030 RESID 132 (A): C 180.711 180.711 179.535 1.176 RESID 132 (A): CA 54.921 54.921 54.767 0.154 RESID 132 (A): CB 17.632 17.632 18.416 -0.784 RESID 132 (A): H 7.396 7.396 7.682 -0.286 RESID 133 (L): N 119.857 119.857 119.297 0.560 RESID 133 (L): HA 4.048 4.048 4.066 -0.018 RESID 133 (L): C 179.789 179.789 178.476 1.313 RESID 133 (L): CA 57.419 57.419 57.899 -0.480 RESID 133 (L): CB 42.038 42.038 41.666 0.372 RESID 133 (L): H 7.583 7.583 8.091 -0.508 RESID 134 (C): N 115.570 115.570 118.489 -2.919 RESID 134 (C): HA 3.823 3.823 3.911 -0.088 RESID 134 (C): C 178.409 178.409 176.700 1.709 RESID 134 (C): CA 64.044 64.044 63.955 0.089 RESID 134 (C): CB 26.908 26.908 27.012 -0.104 RESID 134 (C): H 7.861 7.861 8.217 -0.356 RESID 135 (E): N 124.038 124.038 120.186 3.852 RESID 135 (E): HA 3.934 3.934 4.012 -0.078 RESID 135 (E): C 178.661 178.661 178.779 -0.118 RESID 135 (E): CA 58.914 58.914 59.910 -0.996 RESID 135 (E): CB 29.255 29.255 29.395 -0.140 RESID 135 (E): H 7.791 7.791 8.272 -0.481 RESID 136 (L): N 120.552 120.552 120.441 0.111 RESID 136 (L): HA 3.857 3.857 4.017 -0.160 RESID 136 (L): C 179.347 179.347 178.678 0.669 RESID 136 (L): CA 57.596 57.596 57.858 -0.262 RESID 136 (L): CB 41.456 41.456 42.051 -0.595 RESID 136 (L): H 7.440 7.440 7.777 -0.337 RESID 137 (E): N 114.580 114.580 117.382 -2.802 RESID 137 (E): HA 3.811 3.811 3.902 -0.091 RESID 137 (E): C 177.943 177.943 178.612 -0.669 RESID 137 (E): CA 56.935 56.935 58.349 -1.414 RESID 137 (E): CB 29.097 29.097 29.359 -0.262 RESID 137 (E): H 7.363 7.363 8.082 -0.719 RESID 138 (S): N 110.577 110.577 112.831 -2.254 RESID 138 (S): HA 4.103 4.103 4.255 -0.152 RESID 138 (S): C 175.808 175.808 175.484 0.324 RESID 138 (S): CA 59.314 59.314 58.519 0.795 RESID 138 (S): CB 66.341 66.341 64.067 2.274 RESID 138 (S): H 7.731 7.731 8.059 -0.328 RESID 139 (G): N 112.370 112.370 110.032 2.338 RESID 139 (G): C 174.111 174.111 173.886 0.225 RESID 139 (G): CA 45.527 45.527 45.331 0.196 RESID 139 (G): H 7.997 7.997 8.003 -0.006 RESID 140 (I): N 123.665 123.665 116.057 7.608 RESID 140 (I): HA 4.147 4.147 4.706 -0.559 RESID 140 (I): CA 58.157 58.157 57.601 0.556 RESID 140 (I): CB 38.769 38.769 39.504 -0.735 RESID 140 (I): H 8.039 8.039 7.561 0.478 RESID 141 (P): HA 4.039 4.039 4.464 -0.425 RESID 141 (P): C 178.482 178.482 177.007 1.475 RESID 141 (P): CA 62.804 62.804 62.483 0.321 RESID 141 (P): CB 31.975 31.975 32.054 -0.079 RESID 142 (A): N 128.827 128.827 128.273 0.554 RESID 142 (A): HA 4.058 4.058 4.176 -0.118 RESID 142 (A): C 180.067 180.067 179.233 0.834 RESID 142 (A): CA 53.983 53.983 54.512 -0.529 RESID 142 (A): CB 18.781 18.781 18.828 -0.047 RESID 142 (A): H 9.166 9.166 8.671 0.495 RESID 143 (A): N 118.038 118.038 119.344 -1.306 RESID 143 (A): HA 4.079 4.079 4.146 -0.067 RESID 143 (A): C 178.775 178.775 178.432 0.343 RESID 143 (A): CA 54.036 54.036 53.888 0.148 RESID 143 (A): CB 18.655 18.655 18.468 0.188 RESID 143 (A): H 8.494 8.494 8.427 0.067 RESID 144 (E): N 114.118 114.118 116.477 -2.359 RESID 144 (E): HA 4.397 4.397 4.601 -0.204 RESID 144 (E): C 176.061 176.061 175.366 0.695 RESID 144 (E): CA 54.972 54.972 55.520 -0.548 RESID 144 (E): CB 30.716 30.716 29.657 1.059 RESID 144 (E): H 7.722 7.722 7.932 -0.210 RESID 145 (S): N 113.079 113.079 113.583 -0.504 RESID 145 (S): HA 4.591 4.591 5.287 -0.696 RESID 145 (S): C 173.880 173.880 173.891 -0.011 RESID 145 (S): CA 57.641 57.641 56.716 0.925 RESID 145 (S): CB 64.948 64.948 66.382 -1.434 RESID 145 (S): H 7.335 7.335 7.467 -0.132 RESID 146 (Q): N 121.084 121.084 121.082 0.002 RESID 146 (Q): HA 4.507 4.507 4.863 -0.356 RESID 146 (Q): C 174.580 174.580 173.748 0.832 RESID 146 (Q): CA 54.282 54.282 54.526 -0.244 RESID 146 (Q): CB 31.119 31.119 33.530 -2.411 RESID 146 (Q): H 8.729 8.729 8.909 -0.180 RESID 147 (I): N 125.168 125.168 124.598 0.570 RESID 147 (I): HA 4.896 4.896 4.528 0.368 RESID 147 (I): C 175.032 175.032 173.942 1.090 RESID 147 (I): CA 59.471 59.471 59.924 -0.453 RESID 147 (I): CB 38.420 38.420 40.016 -1.596 RESID 147 (I): H 8.883 8.883 8.717 0.166 RESID 148 (V): N 128.681 128.681 128.620 0.061 RESID 148 (V): HA 4.450 4.450 4.753 -0.303 RESID 148 (V): C 174.563 174.563 173.590 0.973 RESID 148 (V): CA 60.788 60.788 60.889 -0.101 RESID 148 (V): CB 34.290 34.290 35.155 -0.865 RESID 148 (V): H 9.540 9.540 9.000 0.540 RESID 149 (Y): N 126.782 126.782 127.200 -0.418 RESID 149 (Y): HA 4.954 4.954 4.959 -0.005 RESID 149 (Y): C 174.821 174.821 174.988 -0.167 RESID 149 (Y): CA 55.326 55.326 56.018 -0.692 RESID 149 (Y): CB 41.734 41.734 42.092 -0.358 RESID 149 (Y): H 8.531 8.531 9.009 -0.478 RESID 150 (A): N 133.938 133.938 130.608 3.330 RESID 150 (A): HA 3.566 3.566 3.675 -0.109 RESID 150 (A): C 176.721 176.721 176.236 0.485 RESID 150 (A): CA 52.615 52.615 52.808 -0.193 RESID 150 (A): CB 15.629 15.629 16.923 -1.294 RESID 150 (A): H 8.859 8.859 8.892 -0.033 RESID 151 (E): N 106.551 106.551 112.100 -5.549 RESID 151 (E): HA 3.427 3.427 3.910 -0.483 RESID 151 (E): C 175.774 175.774 175.752 0.022 RESID 151 (E): CA 57.574 57.574 57.514 0.061 RESID 151 (E): CB 27.549 27.549 28.217 -0.668 RESID 151 (E): H 8.234 8.234 8.771 -0.537 RESID 152 (R): N 122.088 122.088 118.536 3.552 RESID 152 (R): HA 4.861 4.861 4.827 0.034 RESID 152 (R): CA 52.541 52.541 52.984 -0.443 RESID 152 (R): CB 31.736 31.736 32.128 -0.392 RESID 152 (R): H 7.940 7.940 7.875 0.065 RESID 153 (P): HA 4.828 4.828 4.794 0.034 RESID 153 (P): C 177.060 177.060 176.966 0.094 RESID 153 (P): CA 61.661 61.661 62.533 -0.872 RESID 153 (P): CB 31.416 31.416 32.562 -1.146 RESID 154 (L): N 125.156 125.156 124.432 0.724 RESID 154 (L): HA 4.281 4.281 4.439 -0.158 RESID 154 (L): C 177.761 177.761 176.995 0.766 RESID 154 (L): CA 53.544 53.544 54.211 -0.667 RESID 154 (L): CB 39.677 39.677 39.097 0.580 RESID 154 (L): H 8.886 8.886 8.297 0.589 RESID 155 (T): N 111.734 111.734 112.743 -1.009 RESID 155 (T): HA 4.334 4.334 4.165 0.169 RESID 155 (T): C 174.355 174.355 176.124 -1.769 RESID 155 (T): CA 61.826 61.826 64.346 -2.520 RESID 155 (T): CB 69.814 69.814 69.143 0.671 RESID 155 (T): H 8.000 8.000 7.888 0.112 RESID 156 (D): N 121.645 121.645 124.680 -3.035 RESID 156 (D): HA 4.881 4.881 4.851 0.030 RESID 156 (D): CA 52.666 52.666 53.481 -0.815 RESID 156 (D): CB 40.535 40.535 39.421 1.114 RESID 156 (D): H 7.662 7.662 8.159 -0.497 RESID 157 (N): HA 4.585 4.585 4.575 0.010 RESID 157 (N): C 176.048 176.048 175.972 0.076 RESID 157 (N): CA 54.889 54.889 55.047 -0.158 RESID 157 (N): CB 38.879 38.879 38.446 0.433 RESID 158 (H): N 116.116 116.116 115.834 0.282 RESID 158 (H): HA 4.910 4.910 4.495 0.415 RESID 158 (H): C 174.432 174.432 175.498 -1.066 RESID 158 (H): CA 55.464 55.464 57.010 -1.546 RESID 158 (H): CB 28.919 28.919 29.622 -0.703 RESID 158 (H): H 8.422 8.422 8.112 0.310 RESID 159 (R): N 120.591 120.591 119.617 0.974 RESID 159 (R): HA 4.292 4.292 4.477 -0.185 RESID 159 (R): C 176.068 176.068 175.848 0.220 RESID 159 (R): CA 54.829 54.829 55.673 -0.844 RESID 159 (R): CB 31.660 31.660 31.902 -0.242 RESID 159 (R): H 7.092 7.092 7.612 -0.520 RESID 160 (S): N 118.074 118.074 115.205 2.869 RESID 160 (S): HA 4.947 4.947 4.908 0.039 RESID 160 (S): C 176.459 176.459 175.971 0.488 RESID 160 (S): CA 56.232 56.232 57.333 -1.101 RESID 160 (S): CB 65.085 65.085 65.037 0.048 RESID 160 (S): H 8.658 8.658 8.336 0.322 RESID 161 (L): N 119.816 119.816 121.420 -1.604 RESID 161 (L): HA 3.948 3.948 4.020 -0.072 RESID 161 (L): C 180.140 180.140 178.885 1.255 RESID 161 (L): CA 58.003 58.003 58.352 -0.349 RESID 161 (L): CB 39.545 39.545 41.399 -1.854 RESID 161 (L): H 8.404 8.404 8.695 -0.291 RESID 162 (A): N 119.775 119.775 120.534 -0.759 RESID 162 (A): HA 4.034 4.034 3.975 0.059 RESID 162 (A): C 182.331 182.331 179.197 3.134 RESID 162 (A): CA 54.506 54.506 54.654 -0.148 RESID 162 (A): CB 17.924 17.924 18.304 -0.380 RESID 162 (A): H 8.637 8.637 7.957 0.680 RESID 163 (S): N 116.587 116.587 113.585 3.002 RESID 163 (S): HA 4.076 4.076 4.199 -0.123 RESID 163 (S): C 177.404 177.404 175.458 1.946 RESID 163 (S): CA 60.665 60.665 61.228 -0.563 RESID 163 (S): CB 62.215 62.215 63.144 -0.929 RESID 163 (S): H 8.140 8.140 7.616 0.524 RESID 164 (Y): N 120.891 120.891 117.724 3.167 RESID 164 (Y): HA 4.465 4.465 4.529 -0.064 RESID 164 (Y): C 175.911 175.911 176.278 -0.367 RESID 164 (Y): CA 59.970 59.970 58.085 1.885 RESID 164 (Y): CB 39.150 39.150 39.335 -0.185 RESID 164 (Y): H 7.635 7.635 7.643 -0.008 RESID 165 (G): N 106.365 106.365 107.757 -1.392 RESID 165 (G): C 173.834 173.834 174.808 -0.974 RESID 165 (G): CA 44.773 44.773 45.105 -0.332 RESID 165 (G): H 7.868 7.868 7.506 0.362 RESID 166 (L): N 119.882 119.882 121.436 -1.554 RESID 166 (L): HA 3.905 3.905 3.954 -0.049 RESID 166 (L): C 175.688 175.688 177.046 -1.358 RESID 166 (L): CA 55.780 55.780 54.361 1.419 RESID 166 (L): CB 42.281 42.281 39.252 3.029 RESID 166 (L): H 6.595 6.595 7.827 -1.232 RESID 167 (K): N 119.566 119.566 123.190 -3.624 RESID 167 (K): HA 4.447 4.447 4.209 0.238 RESID 167 (K): C 174.800 174.800 176.241 -1.441 RESID 167 (K): CA 53.843 53.843 55.962 -2.119 RESID 167 (K): CB 35.493 35.493 33.420 2.073 RESID 167 (K): H 8.570 8.570 7.807 0.763 RESID 168 (D): N 116.485 116.485 120.337 -3.852 RESID 168 (D): HA 4.140 4.140 4.294 -0.154 RESID 168 (D): C 177.544 177.544 177.883 -0.339 RESID 168 (D): CA 56.207 56.207 56.071 0.136 RESID 168 (D): CB 42.007 42.007 40.947 1.060 RESID 168 (D): H 8.054 8.054 8.413 -0.359 RESID 169 (G): N 114.942 114.942 114.012 0.930 RESID 169 (G): C 175.186 175.186 174.537 0.649 RESID 169 (G): CA 44.889 44.889 44.889 -0.000 RESID 169 (G): H 9.146 9.146 9.027 0.119 RESID 170 (D): N 122.110 122.110 121.437 0.673 RESID 170 (D): HA 4.731 4.731 4.865 -0.134 RESID 170 (D): C 174.550 174.550 174.789 -0.239 RESID 170 (D): CA 54.913 54.913 54.104 0.809 RESID 170 (D): CB 42.308 42.308 42.956 -0.648 RESID 170 (D): H 8.001 8.001 7.985 0.016 RESID 171 (V): N 117.379 117.379 119.756 -2.377 RESID 171 (V): HA 5.072 5.072 5.116 -0.044 RESID 171 (V): C 176.316 176.316 174.948 1.368 RESID 171 (V): CA 59.735 59.735 60.111 -0.376 RESID 171 (V): CB 34.001 34.001 35.214 -1.213 RESID 171 (V): H 7.962 7.962 8.361 -0.399 RESID 172 (V): N 122.434 122.434 128.210 -5.776 RESID 172 (V): HA 4.660 4.660 4.506 0.154 RESID 172 (V): C 173.454 173.454 174.806 -1.352 RESID 172 (V): CA 59.462 59.462 61.161 -1.699 RESID 172 (V): CB 34.809 34.809 35.020 -0.211 RESID 172 (V): H 8.931 8.931 9.241 -0.310 RESID 173 (I): N 124.245 124.245 125.333 -1.088 RESID 173 (I): HA 5.041 5.041 4.935 0.106 RESID 173 (I): C 174.643 174.643 174.396 0.247 RESID 173 (I): CA 59.098 59.098 59.966 -0.868 RESID 173 (I): CB 39.799 39.799 40.037 -0.238 RESID 173 (I): H 8.647 8.647 8.973 -0.326 RESID 174 (L): N 129.949 129.949 128.498 1.451 RESID 174 (L): HA 5.218 5.218 5.292 -0.074 RESID 174 (L): C 175.100 175.100 174.653 0.447 RESID 174 (L): CA 53.187 53.187 53.024 0.163 RESID 174 (L): CB 45.157 45.157 46.022 -0.865 RESID 174 (L): H 8.906 8.906 9.243 -0.337 RESID 175 (R): N 124.110 124.110 123.587 0.523 RESID 175 (R): HA 5.037 5.037 5.311 -0.274 RESID 175 (R): C 174.849 174.849 174.720 0.129 RESID 175 (R): CA 54.087 54.087 54.602 -0.515 RESID 175 (R): CB 32.882 32.882 33.532 -0.650 RESID 175 (R): H 8.995 8.995 9.186 -0.191 N HA C CA CB H RESID 96 (I): 3.828 0.334 -0.086 -1.556 0.586 -0.140 RESID 97 (E): 6.370 0.470 1.723 -0.349 0.523 -0.399 RESID 98 (G): 4.084 ----- 1.298 0.805 ----- 0.365 RESID 99 (R): -0.609 -0.176 0.988 -0.018 0.059 0.057 RESID 100 (H): 0.027 0.096 1.461 0.416 -0.521 -0.375 RESID 101 (M): 1.096 -0.407 -1.182 -0.614 -0.737 -0.338 RESID 102 (L): 2.022 -0.395 2.362 0.150 -2.130 -0.379 RESID 103 (L): -1.163 -0.187 0.335 -0.746 -1.178 -0.532 RESID 104 (T): 0.373 -0.300 -1.527 -0.528 -0.311 -0.571 RESID 105 (V): 2.566 -0.297 0.951 -0.929 -2.230 -0.067 RESID 106 (Y): -1.197 -0.168 0.489 -0.301 -2.063 -0.567 RESID 107 (C): -2.884 0.505 0.538 -1.934 -0.040 -0.124 RESID 108 (V): 0.063 0.011 1.458 -0.273 0.381 -0.688 RESID 109 (R): -3.216 -0.518 1.479 0.338 -0.295 -0.322 RESID 110 (R): -2.525 -0.163 0.262 -0.011 -0.784 0.313 RESID 111 (D): -2.323 -0.336 0.728 0.020 -1.129 -0.443 RESID 112 (L): -3.547 -0.265 0.880 0.861 -1.962 0.410 RESID 113 (S): 2.626 -0.293 -1.629 0.146 0.949 0.009 RESID 114 (E): -2.296 0.825 1.834 -1.498 2.234 0.949 RESID 115 (V): -0.553 0.161 0.128 0.148 -0.332 -0.018 RESID 116 (T): 0.980 0.538 0.584 0.421 1.158 0.402 RESID 117 (F): -0.184 -0.088 -0.064 -0.648 -0.792 -0.020 RESID 118 (S): -0.765 -0.044 0.276 -0.484 -1.153 0.135 RESID 119 (L): 0.146 -0.142 -1.005 -0.444 0.754 -0.123 RESID 120 (Q): 2.311 -0.240 0.371 -0.353 -0.609 -0.002 RESID 121 (V): 2.822 0.127 -0.100 -1.342 0.065 -0.145 RESID 122 (D): 2.096 -0.488 -0.417 0.300 -2.229 -1.973 RESID 123 (A): 3.334 -0.367 -0.594 -0.196 -0.358 -0.074 RESID 124 (D): -1.937 0.129 1.716 0.493 -0.159 -0.153 RESID 125 (F): -1.108 0.138 1.331 -2.227 -1.526 0.355 RESID 126 (E): -5.798 -0.209 1.630 -0.930 0.647 0.043 RESID 127 (L): -0.253 -0.253 0.866 1.171 2.100 -0.443 RESID 128 (H): -3.874 -0.102 0.526 -0.987 -0.282 0.614 RESID 129 (N): 1.683 -0.168 0.127 -0.474 0.652 -1.603 RESID 130 (F): -1.764 -0.293 0.826 -0.449 0.511 -0.844 RESID 131 (R): 0.865 -0.265 1.017 0.869 0.663 0.139 RESID 132 (A): -1.828 0.030 1.176 0.154 -0.784 -0.286 RESID 133 (L): 0.560 -0.018 1.313 -0.480 0.372 -0.508 RESID 134 (C): -2.919 -0.088 1.709 0.089 -0.104 -0.356 RESID 135 (E): 3.852 -0.078 -0.118 -0.996 -0.140 -0.481 RESID 136 (L): 0.111 -0.160 0.669 -0.262 -0.595 -0.337 RESID 137 (E): -2.802 -0.091 -0.669 -1.414 -0.262 -0.719 RESID 138 (S): -2.254 -0.152 0.324 0.795 2.274 -0.328 RESID 139 (G): 2.338 ----- 0.225 0.196 ----- -0.006 RESID 140 (I): 7.608 -0.559 ----- 0.556 -0.735 0.478 RESID 141 (P): ----- -0.425 1.475 0.321 -0.079 ----- RESID 142 (A): 0.554 -0.118 0.834 -0.529 -0.047 0.495 RESID 143 (A): -1.306 -0.067 0.343 0.148 0.188 0.067 RESID 144 (E): -2.359 -0.204 0.695 -0.548 1.059 -0.210 RESID 145 (S): -0.504 -0.696 -0.011 0.925 -1.434 -0.132 RESID 146 (Q): 0.002 -0.356 0.832 -0.244 -2.411 -0.180 RESID 147 (I): 0.570 0.368 1.090 -0.453 -1.596 0.166 RESID 148 (V): 0.061 -0.303 0.973 -0.101 -0.865 0.540 RESID 149 (Y): -0.418 -0.005 -0.167 -0.692 -0.358 -0.478 RESID 150 (A): 3.330 -0.109 0.485 -0.193 -1.294 -0.033 RESID 151 (E): -5.549 -0.483 0.022 0.061 -0.668 -0.537 RESID 152 (R): 3.552 0.034 ----- -0.443 -0.392 0.065 RESID 153 (P): ----- 0.034 0.094 -0.872 -1.146 ----- RESID 154 (L): 0.724 -0.158 0.766 -0.667 0.580 0.589 RESID 155 (T): -1.009 0.169 -1.769 -2.520 0.671 0.112 RESID 156 (D): -3.035 0.030 ----- -0.815 1.114 -0.497 RESID 157 (N): ----- 0.010 0.076 -0.158 0.433 ----- RESID 158 (H): 0.282 0.415 -1.066 -1.546 -0.703 0.310 RESID 159 (R): 0.974 -0.185 0.220 -0.844 -0.242 -0.520 RESID 160 (S): 2.869 0.039 0.488 -1.101 0.048 0.322 RESID 161 (L): -1.604 -0.072 1.255 -0.349 -1.854 -0.291 RESID 162 (A): -0.759 0.059 3.134 -0.148 -0.380 0.680 RESID 163 (S): 3.002 -0.123 1.946 -0.563 -0.929 0.524 RESID 164 (Y): 3.167 -0.064 -0.367 1.885 -0.185 -0.008 RESID 165 (G): -1.392 ----- -0.974 -0.332 ----- 0.362 RESID 166 (L): -1.554 -0.049 -1.358 1.419 3.029 -1.232 RESID 167 (K): -3.624 0.238 -1.441 -2.119 2.073 0.763 RESID 168 (D): -3.852 -0.154 -0.339 0.136 1.060 -0.359 RESID 169 (G): 0.930 ----- 0.649 -0.000 ----- 0.119 RESID 170 (D): 0.673 -0.134 -0.239 0.809 -0.648 0.016 RESID 171 (V): -2.377 -0.044 1.368 -0.376 -1.213 -0.399 RESID 172 (V): -5.776 0.154 -1.352 -1.699 -0.211 -0.310 RESID 173 (I): -1.088 0.106 0.247 -0.868 -0.238 -0.326 RESID 174 (L): 1.451 -0.074 0.447 0.163 -0.865 -0.337 RESID 175 (R): 0.523 -0.274 0.129 -0.515 -0.650 -0.191 DATA CS_STAT_INFO N RMS: 2.593 ppm Count: 77 Average Difference: 0.098 +/- 2.609 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 84 Average Difference: 0.054 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 78 Average Difference: -0.427 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 0.861 ppm Count: 81 Average Difference: 0.316 +/- 0.806 ppm DATA CS_STAT_INFO CB RMS: 1.117 ppm Count: 77 Average Difference: 0.247 +/- 1.097 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 77 Average Difference: 0.130 +/- 0.488 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 175.344 0.134 RESID 95 (H): CA 56.175 56.175 56.235 -0.060 RESID 95 (H): CB 30.684 30.684 27.992 2.692 RESID 96 (I): N 123.708 123.708 116.137 7.571 RESID 96 (I): HA 3.996 3.996 4.212 -0.216 RESID 96 (I): C 176.138 176.138 175.705 0.433 RESID 96 (I): CA 60.581 60.581 61.560 -0.980 RESID 96 (I): CB 38.432 38.432 38.784 -0.352 RESID 96 (I): H 8.059 8.059 7.706 0.353 RESID 97 (E): N 125.458 125.458 123.450 2.008 RESID 97 (E): HA 4.513 4.513 4.657 -0.144 RESID 97 (E): C 177.116 177.116 175.654 1.462 RESID 97 (E): CA 56.439 56.439 55.665 0.774 RESID 97 (E): CB 30.017 30.017 31.528 -1.511 RESID 97 (E): H 8.444 8.444 8.578 -0.134 RESID 98 (G): N 110.618 110.618 107.522 3.096 RESID 98 (G): C 174.104 174.104 172.956 1.148 RESID 98 (G): CA 45.110 45.110 44.861 0.249 RESID 98 (G): H 8.382 8.382 8.381 0.001 RESID 99 (R): N 120.507 120.507 121.637 -1.130 RESID 99 (R): HA 4.202 4.202 4.276 -0.074 RESID 99 (R): C 175.895 175.895 175.246 0.649 RESID 99 (R): CA 55.354 55.354 56.314 -0.960 RESID 99 (R): CB 30.396 30.396 30.457 -0.061 RESID 99 (R): H 8.133 8.133 8.414 -0.281 RESID 100 (H): N 119.799 119.799 120.852 -1.053 RESID 100 (H): HA 4.867 4.867 5.093 -0.226 RESID 100 (H): C 174.942 174.942 174.349 0.593 RESID 100 (H): CA 55.327 55.327 55.346 -0.019 RESID 100 (H): CB 31.634 31.634 33.279 -1.645 RESID 100 (H): H 7.957 7.957 8.485 -0.528 RESID 101 (M): N 119.170 119.170 118.513 0.657 RESID 101 (M): HA 4.538 4.538 4.743 -0.205 RESID 101 (M): C 172.869 172.869 173.910 -1.041 RESID 101 (M): CA 54.364 54.364 54.545 -0.181 RESID 101 (M): CB 35.740 35.740 37.031 -1.291 RESID 101 (M): H 8.809 8.809 9.102 -0.293 RESID 102 (L): N 125.664 125.664 122.307 3.357 RESID 102 (L): HA 4.917 4.917 5.395 -0.478 RESID 102 (L): C 176.723 176.723 174.292 2.431 RESID 102 (L): CA 53.679 53.679 53.958 -0.279 RESID 102 (L): CB 42.939 42.939 45.276 -2.337 RESID 102 (L): H 9.121 9.121 8.466 0.655 RESID 103 (L): N 125.678 125.678 126.676 -0.998 RESID 103 (L): HA 4.978 4.978 5.177 -0.199 RESID 103 (L): C 176.426 176.426 175.857 0.569 RESID 103 (L): CA 52.540 52.540 53.186 -0.646 RESID 103 (L): CB 44.909 44.909 46.525 -1.616 RESID 103 (L): H 8.747 8.747 9.162 -0.415 RESID 104 (T): N 119.440 119.440 119.174 0.266 RESID 104 (T): HA 4.417 4.417 4.822 -0.405 RESID 104 (T): C 171.950 171.950 173.349 -1.399 RESID 104 (T): CA 62.365 62.365 62.087 0.278 RESID 104 (T): CB 69.608 69.608 69.766 -0.158 RESID 104 (T): H 8.416 8.416 8.950 -0.534 RESID 105 (V): N 127.426 127.426 125.085 2.341 RESID 105 (V): HA 4.559 4.559 4.566 -0.007 RESID 105 (V): C 174.685 174.685 173.775 0.910 RESID 105 (V): CA 60.031 60.031 60.550 -0.519 RESID 105 (V): CB 31.897 31.897 33.123 -1.226 RESID 105 (V): H 8.956 8.956 8.966 -0.010 RESID 106 (Y): N 127.513 127.513 129.658 -2.145 RESID 106 (Y): HA 4.801 4.801 4.754 0.047 RESID 106 (Y): C 174.460 174.460 173.963 0.497 RESID 106 (Y): CA 55.620 55.620 56.821 -1.201 RESID 106 (Y): CB 38.878 38.878 39.658 -0.780 RESID 106 (Y): H 8.693 8.693 9.210 -0.517 RESID 107 (C): N 124.214 124.214 128.563 -4.349 RESID 107 (C): HA 5.482 5.482 5.052 0.430 RESID 107 (C): C 174.009 174.009 173.178 0.831 RESID 107 (C): CA 56.129 56.129 56.705 -0.575 RESID 107 (C): CB 28.919 28.919 28.980 -0.061 RESID 107 (C): H 8.931 8.931 9.117 -0.186 RESID 108 (V): N 127.025 127.025 130.062 -3.037 RESID 108 (V): HA 4.487 4.487 4.524 -0.037 RESID 108 (V): C 176.608 176.608 174.379 2.229 RESID 108 (V): CA 61.041 61.041 61.883 -0.842 RESID 108 (V): CB 33.145 33.145 33.510 -0.365 RESID 108 (V): H 8.619 8.619 9.433 -0.814 RESID 109 (R): N 124.574 124.574 126.385 -1.811 RESID 109 (R): HA 4.353 4.353 4.827 -0.474 RESID 109 (R): C 178.919 178.919 176.914 2.005 RESID 109 (R): CA 56.248 56.248 54.637 1.611 RESID 109 (R): CB 31.000 31.000 32.732 -1.732 RESID 109 (R): H 8.626 8.626 8.856 -0.230 RESID 110 (R): N 121.981 121.981 124.459 -2.478 RESID 110 (R): HA 3.975 3.975 4.082 -0.107 RESID 110 (R): C 176.883 176.883 176.355 0.528 RESID 110 (R): CA 58.415 58.415 58.827 -0.412 RESID 110 (R): CB 29.350 29.350 30.204 -0.854 RESID 110 (R): H 8.600 8.600 8.629 -0.029 RESID 111 (D): N 115.829 115.829 117.588 -1.759 RESID 111 (D): HA 4.328 4.328 4.660 -0.332 RESID 111 (D): C 176.670 176.670 175.822 0.848 RESID 111 (D): CA 53.132 53.132 53.736 -0.604 RESID 111 (D): CB 39.193 39.193 39.914 -0.721 RESID 111 (D): H 7.618 7.618 8.214 -0.596 RESID 112 (L): N 113.260 113.260 117.210 -3.950 RESID 112 (L): HA 3.784 3.784 4.029 -0.245 RESID 112 (L): C 177.162 177.162 176.570 0.592 RESID 112 (L): CA 56.737 56.737 55.794 0.943 RESID 112 (L): CB 38.223 38.223 39.569 -1.346 RESID 112 (L): H 8.031 8.031 7.729 0.302 RESID 113 (S): N 116.989 116.989 112.993 3.996 RESID 113 (S): HA 4.267 4.267 4.407 -0.140 RESID 113 (S): C 173.074 173.074 174.562 -1.488 RESID 113 (S): CA 58.927 58.927 58.637 0.290 RESID 113 (S): CB 63.590 63.590 62.587 1.003 RESID 113 (S): H 8.226 8.226 8.215 0.011 RESID 114 (E): N 118.423 118.423 119.433 -1.010 RESID 114 (E): HA 5.445 5.445 4.713 0.732 RESID 114 (E): C 176.914 176.914 175.327 1.587 RESID 114 (E): CA 54.456 54.456 55.636 -1.180 RESID 114 (E): CB 33.419 33.419 30.962 2.457 RESID 114 (E): H 8.278 8.278 7.619 0.659 RESID 115 (V): N 120.536 120.536 120.848 -0.312 RESID 115 (V): HA 4.476 4.476 4.345 0.131 RESID 115 (V): C 173.316 173.316 173.151 0.165 RESID 115 (V): CA 60.669 60.669 60.636 0.033 RESID 115 (V): CB 35.186 35.186 34.641 0.546 RESID 115 (V): H 8.591 8.591 8.624 -0.033 RESID 116 (T): N 120.039 120.039 118.521 1.518 RESID 116 (T): HA 5.472 5.472 5.121 0.351 RESID 116 (T): C 173.805 173.805 173.442 0.363 RESID 116 (T): CA 59.714 59.714 59.309 0.405 RESID 116 (T): CB 70.772 70.772 69.642 1.130 RESID 116 (T): H 8.286 8.286 7.917 0.369 RESID 117 (F): N 121.867 121.867 123.031 -1.164 RESID 117 (F): HA 4.894 4.894 4.957 -0.063 RESID 117 (F): C 172.895 172.895 173.007 -0.112 RESID 117 (F): CA 55.477 55.477 56.286 -0.809 RESID 117 (F): CB 40.117 40.117 40.912 -0.795 RESID 117 (F): H 8.370 8.370 8.540 -0.170 RESID 118 (S): N 114.737 114.737 115.158 -0.421 RESID 118 (S): HA 5.466 5.466 5.440 0.026 RESID 118 (S): C 173.624 173.624 173.312 0.312 RESID 118 (S): CA 56.619 56.619 57.862 -1.243 RESID 118 (S): CB 65.014 65.014 66.475 -1.461 RESID 118 (S): H 8.637 8.637 8.482 0.155 RESID 119 (L): N 123.080 123.080 122.518 0.562 RESID 119 (L): HA 4.697 4.697 4.812 -0.115 RESID 119 (L): C 174.640 174.640 175.380 -0.740 RESID 119 (L): CA 53.535 53.535 53.840 -0.305 RESID 119 (L): CB 46.771 46.771 45.683 1.088 RESID 119 (L): H 9.007 9.007 9.279 -0.272 RESID 120 (Q): N 123.739 123.739 121.737 2.002 RESID 120 (Q): HA 5.006 5.006 5.164 -0.158 RESID 120 (Q): C 175.709 175.709 175.619 0.090 RESID 120 (Q): CA 54.483 54.483 55.147 -0.664 RESID 120 (Q): CB 29.297 29.297 29.873 -0.576 RESID 120 (Q): H 8.479 8.479 8.507 -0.028 RESID 121 (V): N 118.873 118.873 118.905 -0.032 RESID 121 (V): HA 4.382 4.382 4.115 0.267 RESID 121 (V): C 173.572 173.572 173.211 0.361 RESID 121 (V): CA 58.134 58.134 59.168 -1.034 RESID 121 (V): CB 35.283 35.283 35.020 0.263 RESID 121 (V): H 8.846 8.846 8.832 0.014 RESID 122 (D): N 121.269 121.269 119.712 1.557 RESID 122 (D): HA 4.466 4.466 4.777 -0.311 RESID 122 (D): C 176.911 176.911 177.530 -0.619 RESID 122 (D): CA 52.878 52.878 52.801 0.077 RESID 122 (D): CB 41.943 41.943 43.668 -1.725 RESID 122 (D): H 6.289 6.289 8.234 -1.945 RESID 123 (A): N 126.066 126.066 124.737 1.329 RESID 123 (A): HA 3.777 3.777 4.078 -0.301 RESID 123 (A): C 177.018 177.018 178.096 -1.078 RESID 123 (A): CA 54.607 54.607 54.600 0.007 RESID 123 (A): CB 18.923 18.923 19.283 -0.360 RESID 123 (A): H 8.468 8.468 8.702 -0.234 RESID 124 (D): N 112.700 112.700 116.325 -3.625 RESID 124 (D): HA 4.662 4.662 4.689 -0.027 RESID 124 (D): C 177.275 177.275 175.763 1.512 RESID 124 (D): CA 53.813 53.813 53.127 0.686 RESID 124 (D): CB 40.198 40.198 41.042 -0.844 RESID 124 (D): H 8.342 8.342 8.693 -0.351 RESID 125 (F): N 121.605 121.605 121.366 0.239 RESID 125 (F): HA 4.511 4.511 4.374 0.137 RESID 125 (F): C 176.641 176.641 175.328 1.313 RESID 125 (F): CA 56.208 56.208 58.759 -2.551 RESID 125 (F): CB 38.709 38.709 40.405 -1.696 RESID 125 (F): H 7.806 7.806 7.366 0.440 RESID 126 (E): N 120.745 120.745 126.436 -5.691 RESID 126 (E): HA 4.217 4.217 4.445 -0.228 RESID 126 (E): C 179.341 179.341 177.838 1.503 RESID 126 (E): CA 55.994 55.994 56.932 -0.938 RESID 126 (E): CB 30.893 30.893 30.541 0.352 RESID 126 (E): H 8.452 8.452 8.541 -0.089 RESID 127 (L): N 123.653 123.653 124.610 -0.957 RESID 127 (L): HA 4.004 4.004 4.344 -0.340 RESID 127 (L): C 179.438 179.438 178.388 1.050 RESID 127 (L): CA 58.474 58.474 57.281 1.193 RESID 127 (L): CB 43.065 43.065 41.620 1.445 RESID 127 (L): H 8.395 8.395 8.865 -0.470 RESID 128 (H): N 116.073 116.073 119.979 -3.906 RESID 128 (H): HA 4.001 4.001 4.201 -0.200 RESID 128 (H): C 177.697 177.697 177.468 0.229 RESID 128 (H): CA 59.863 59.863 60.728 -0.865 RESID 128 (H): CB 29.995 29.995 29.731 0.264 RESID 128 (H): H 8.911 8.911 8.594 0.317 RESID 129 (N): N 118.835 118.835 116.890 1.945 RESID 129 (N): HA 4.298 4.298 4.358 -0.060 RESID 129 (N): C 177.857 177.857 177.486 0.371 RESID 129 (N): CA 55.210 55.210 55.056 0.154 RESID 129 (N): CB 38.223 38.223 37.835 0.388 RESID 129 (N): H 6.621 6.621 8.194 -1.573 RESID 130 (F): N 121.265 121.265 122.503 -1.238 RESID 130 (F): HA 4.265 4.265 4.555 -0.290 RESID 130 (F): C 177.165 177.165 176.599 0.566 RESID 130 (F): CA 61.025 61.025 61.617 -0.591 RESID 130 (F): CB 39.731 39.731 39.259 0.472 RESID 130 (F): H 7.787 7.787 8.866 -1.079 RESID 131 (R): N 119.461 119.461 119.210 0.251 RESID 131 (R): HA 3.468 3.468 3.829 -0.361 RESID 131 (R): C 178.925 178.925 178.292 0.633 RESID 131 (R): CA 59.998 59.998 58.820 1.178 RESID 131 (R): CB 30.125 30.125 29.181 0.944 RESID 131 (R): H 8.896 8.896 8.804 0.092 RESID 132 (A): N 121.581 121.581 122.935 -1.354 RESID 132 (A): HA 4.075 4.075 4.109 -0.034 RESID 132 (A): C 180.711 180.711 179.461 1.250 RESID 132 (A): CA 54.921 54.921 54.563 0.358 RESID 132 (A): CB 17.632 17.632 18.241 -0.609 RESID 132 (A): H 7.396 7.396 7.440 -0.044 RESID 133 (L): N 119.857 119.857 120.003 -0.146 RESID 133 (L): HA 4.048 4.048 4.137 -0.089 RESID 133 (L): C 179.789 179.789 178.276 1.513 RESID 133 (L): CA 57.419 57.419 57.818 -0.399 RESID 133 (L): CB 42.038 42.038 41.868 0.170 RESID 133 (L): H 7.583 7.583 8.312 -0.729 RESID 134 (C): N 115.570 115.570 118.480 -2.910 RESID 134 (C): HA 3.823 3.823 4.031 -0.208 RESID 134 (C): C 178.409 178.409 176.568 1.841 RESID 134 (C): CA 64.044 64.044 62.765 1.279 RESID 134 (C): CB 26.908 26.908 25.909 0.999 RESID 134 (C): H 7.861 7.861 8.358 -0.497 RESID 135 (E): N 124.038 124.038 122.162 1.876 RESID 135 (E): HA 3.934 3.934 4.158 -0.224 RESID 135 (E): C 178.661 178.661 178.957 -0.296 RESID 135 (E): CA 58.914 58.914 59.354 -0.440 RESID 135 (E): CB 29.255 29.255 29.396 -0.141 RESID 135 (E): H 7.791 7.791 7.882 -0.091 RESID 136 (L): N 120.552 120.552 120.375 0.177 RESID 136 (L): HA 3.857 3.857 3.925 -0.068 RESID 136 (L): C 179.347 179.347 178.952 0.395 RESID 136 (L): CA 57.596 57.596 57.686 -0.090 RESID 136 (L): CB 41.456 41.456 42.083 -0.627 RESID 136 (L): H 7.440 7.440 7.952 -0.512 RESID 137 (E): N 114.580 114.580 118.345 -3.765 RESID 137 (E): HA 3.811 3.811 3.932 -0.121 RESID 137 (E): C 177.943 177.943 178.254 -0.311 RESID 137 (E): CA 56.935 56.935 58.438 -1.502 RESID 137 (E): CB 29.097 29.097 29.350 -0.253 RESID 137 (E): H 7.363 7.363 7.886 -0.523 RESID 138 (S): N 110.577 110.577 112.623 -2.046 RESID 138 (S): HA 4.103 4.103 4.297 -0.194 RESID 138 (S): C 175.808 175.808 174.875 0.933 RESID 138 (S): CA 59.314 59.314 59.345 -0.031 RESID 138 (S): CB 66.341 66.341 63.981 2.360 RESID 138 (S): H 7.731 7.731 8.097 -0.366 RESID 139 (G): N 112.370 112.370 108.663 3.707 RESID 139 (G): C 174.111 174.111 173.939 0.172 RESID 139 (G): CA 45.527 45.527 45.586 -0.059 RESID 139 (G): H 7.997 7.997 7.956 0.041 RESID 140 (I): N 123.665 123.665 114.164 9.501 RESID 140 (I): HA 4.147 4.147 4.721 -0.574 RESID 140 (I): CA 58.157 58.157 57.513 0.644 RESID 140 (I): CB 38.769 38.769 39.749 -0.980 RESID 140 (I): H 8.039 8.039 7.241 0.798 RESID 141 (P): HA 4.039 4.039 4.492 -0.453 RESID 141 (P): C 178.482 178.482 176.679 1.803 RESID 141 (P): CA 62.804 62.804 62.710 0.094 RESID 141 (P): CB 31.975 31.975 31.490 0.485 RESID 142 (A): N 128.827 128.827 129.331 -0.504 RESID 142 (A): HA 4.058 4.058 4.148 -0.090 RESID 142 (A): C 180.067 180.067 179.342 0.725 RESID 142 (A): CA 53.983 53.983 54.559 -0.576 RESID 142 (A): CB 18.781 18.781 18.809 -0.028 RESID 142 (A): H 9.166 9.166 9.391 -0.225 RESID 143 (A): N 118.038 118.038 120.441 -2.403 RESID 143 (A): HA 4.079 4.079 4.107 -0.028 RESID 143 (A): C 178.775 178.775 178.474 0.301 RESID 143 (A): CA 54.036 54.036 54.179 -0.143 RESID 143 (A): CB 18.655 18.655 18.713 -0.058 RESID 143 (A): H 8.494 8.494 8.219 0.275 RESID 144 (E): N 114.118 114.118 116.915 -2.797 RESID 144 (E): HA 4.397 4.397 4.530 -0.133 RESID 144 (E): C 176.061 176.061 175.347 0.714 RESID 144 (E): CA 54.972 54.972 55.755 -0.783 RESID 144 (E): CB 30.716 30.716 30.120 0.596 RESID 144 (E): H 7.722 7.722 7.920 -0.198 RESID 145 (S): N 113.079 113.079 113.550 -0.471 RESID 145 (S): HA 4.591 4.591 4.954 -0.363 RESID 145 (S): C 173.880 173.880 172.918 0.962 RESID 145 (S): CA 57.641 57.641 56.476 1.165 RESID 145 (S): CB 64.948 64.948 66.151 -1.203 RESID 145 (S): H 7.335 7.335 7.690 -0.355 RESID 146 (Q): N 121.084 121.084 119.527 1.557 RESID 146 (Q): HA 4.507 4.507 4.841 -0.334 RESID 146 (Q): C 174.580 174.580 174.372 0.208 RESID 146 (Q): CA 54.282 54.282 54.195 0.087 RESID 146 (Q): CB 31.119 31.119 31.947 -0.828 RESID 146 (Q): H 8.729 8.729 8.554 0.175 RESID 147 (I): N 125.168 125.168 125.887 -0.719 RESID 147 (I): HA 4.896 4.896 4.846 0.050 RESID 147 (I): C 175.032 175.032 174.075 0.957 RESID 147 (I): CA 59.471 59.471 59.583 -0.112 RESID 147 (I): CB 38.420 38.420 40.156 -1.736 RESID 147 (I): H 8.883 8.883 8.855 0.028 RESID 148 (V): N 128.681 128.681 128.512 0.169 RESID 148 (V): HA 4.450 4.450 4.749 -0.299 RESID 148 (V): C 174.563 174.563 173.738 0.825 RESID 148 (V): CA 60.788 60.788 60.659 0.129 RESID 148 (V): CB 34.290 34.290 34.989 -0.699 RESID 148 (V): H 9.540 9.540 9.044 0.496 RESID 149 (Y): N 126.782 126.782 127.281 -0.499 RESID 149 (Y): HA 4.954 4.954 4.925 0.029 RESID 149 (Y): C 174.821 174.821 174.653 0.168 RESID 149 (Y): CA 55.326 55.326 56.294 -0.968 RESID 149 (Y): CB 41.734 41.734 42.158 -0.424 RESID 149 (Y): H 8.531 8.531 9.159 -0.628 RESID 150 (A): N 133.938 133.938 130.989 2.949 RESID 150 (A): HA 3.566 3.566 3.679 -0.113 RESID 150 (A): C 176.721 176.721 176.255 0.466 RESID 150 (A): CA 52.615 52.615 52.821 -0.206 RESID 150 (A): CB 15.629 15.629 16.768 -1.139 RESID 150 (A): H 8.859 8.859 9.199 -0.340 RESID 151 (E): N 106.551 106.551 113.009 -6.458 RESID 151 (E): HA 3.427 3.427 3.849 -0.422 RESID 151 (E): C 175.774 175.774 176.086 -0.312 RESID 151 (E): CA 57.574 57.574 57.675 -0.101 RESID 151 (E): CB 27.549 27.549 28.692 -1.143 RESID 151 (E): H 8.234 8.234 8.529 -0.295 RESID 152 (R): N 122.088 122.088 120.338 1.750 RESID 152 (R): HA 4.861 4.861 4.875 -0.014 RESID 152 (R): CA 52.541 52.541 53.169 -0.628 RESID 152 (R): CB 31.736 31.736 32.596 -0.860 RESID 152 (R): H 7.940 7.940 7.809 0.131 RESID 153 (P): HA 4.828 4.828 4.783 0.045 RESID 153 (P): C 177.060 177.060 176.199 0.861 RESID 153 (P): CA 61.661 61.661 62.733 -1.072 RESID 153 (P): CB 31.416 31.416 32.663 -1.247 RESID 154 (L): N 125.156 125.156 123.391 1.765 RESID 154 (L): HA 4.281 4.281 4.519 -0.238 RESID 154 (L): C 177.761 177.761 177.384 0.377 RESID 154 (L): CA 53.544 53.544 54.697 -1.153 RESID 154 (L): CB 39.677 39.677 40.993 -1.316 RESID 154 (L): H 8.886 8.886 8.392 0.494 RESID 155 (T): N 111.734 111.734 114.425 -2.691 RESID 155 (T): HA 4.334 4.334 4.530 -0.196 RESID 155 (T): C 174.355 174.355 175.065 -0.710 RESID 155 (T): CA 61.826 61.826 62.039 -0.213 RESID 155 (T): CB 69.814 69.814 69.903 -0.089 RESID 155 (T): H 8.000 8.000 8.628 -0.628 RESID 156 (D): N 121.645 121.645 124.842 -3.197 RESID 156 (D): HA 4.881 4.881 4.938 -0.057 RESID 156 (D): CA 52.666 52.666 53.928 -1.262 RESID 156 (D): CB 40.535 40.535 40.227 0.308 RESID 156 (D): H 7.662 7.662 8.247 -0.585 RESID 157 (N): HA 4.585 4.585 4.582 0.003 RESID 157 (N): C 176.048 176.048 176.057 -0.009 RESID 157 (N): CA 54.889 54.889 56.182 -1.293 RESID 157 (N): CB 38.879 38.879 39.071 -0.192 RESID 158 (H): N 116.116 116.116 116.863 -0.747 RESID 158 (H): HA 4.910 4.910 4.818 0.092 RESID 158 (H): C 174.432 174.432 175.404 -0.972 RESID 158 (H): CA 55.464 55.464 56.505 -1.041 RESID 158 (H): CB 28.919 28.919 29.541 -0.622 RESID 158 (H): H 8.422 8.422 8.387 0.035 RESID 159 (R): N 120.591 120.591 120.301 0.290 RESID 159 (R): HA 4.292 4.292 4.165 0.127 RESID 159 (R): C 176.068 176.068 175.953 0.115 RESID 159 (R): CA 54.829 54.829 56.558 -1.729 RESID 159 (R): CB 31.660 31.660 31.018 0.642 RESID 159 (R): H 7.092 7.092 7.486 -0.394 RESID 160 (S): N 118.074 118.074 116.981 1.093 RESID 160 (S): HA 4.947 4.947 4.903 0.044 RESID 160 (S): C 176.459 176.459 175.967 0.492 RESID 160 (S): CA 56.232 56.232 57.328 -1.095 RESID 160 (S): CB 65.085 65.085 65.092 -0.007 RESID 160 (S): H 8.658 8.658 8.111 0.547 RESID 161 (L): N 119.816 119.816 121.168 -1.352 RESID 161 (L): HA 3.948 3.948 4.074 -0.126 RESID 161 (L): C 180.140 180.140 178.929 1.211 RESID 161 (L): CA 58.003 58.003 58.223 -0.220 RESID 161 (L): CB 39.545 39.545 41.297 -1.752 RESID 161 (L): H 8.404 8.404 8.716 -0.312 RESID 162 (A): N 119.775 119.775 120.414 -0.639 RESID 162 (A): HA 4.034 4.034 3.978 0.056 RESID 162 (A): C 182.331 182.331 179.242 3.089 RESID 162 (A): CA 54.506 54.506 54.673 -0.167 RESID 162 (A): CB 17.924 17.924 18.317 -0.393 RESID 162 (A): H 8.637 8.637 8.167 0.470 RESID 163 (S): N 116.587 116.587 113.668 2.919 RESID 163 (S): HA 4.076 4.076 4.238 -0.162 RESID 163 (S): C 177.404 177.404 175.084 2.320 RESID 163 (S): CA 60.665 60.665 60.954 -0.289 RESID 163 (S): CB 62.215 62.215 63.104 -0.889 RESID 163 (S): H 8.140 8.140 7.687 0.453 RESID 164 (Y): N 120.891 120.891 118.610 2.281 RESID 164 (Y): HA 4.465 4.465 4.555 -0.090 RESID 164 (Y): C 175.911 175.911 176.525 -0.614 RESID 164 (Y): CA 59.970 59.970 58.858 1.111 RESID 164 (Y): CB 39.150 39.150 39.154 -0.004 RESID 164 (Y): H 7.635 7.635 7.633 0.002 RESID 165 (G): N 106.365 106.365 107.925 -1.560 RESID 165 (G): C 173.834 173.834 174.838 -1.004 RESID 165 (G): CA 44.773 44.773 45.350 -0.577 RESID 165 (G): H 7.868 7.868 7.578 0.290 RESID 166 (L): N 119.882 119.882 121.833 -1.951 RESID 166 (L): HA 3.905 3.905 3.971 -0.066 RESID 166 (L): C 175.688 175.688 176.446 -0.758 RESID 166 (L): CA 55.780 55.780 54.556 1.224 RESID 166 (L): CB 42.281 42.281 39.907 2.374 RESID 166 (L): H 6.595 6.595 7.898 -1.303 RESID 167 (K): N 119.566 119.566 121.800 -2.234 RESID 167 (K): HA 4.447 4.447 4.305 0.142 RESID 167 (K): C 174.800 174.800 176.609 -1.809 RESID 167 (K): CA 53.843 53.843 55.097 -1.254 RESID 167 (K): CB 35.493 35.493 33.396 2.097 RESID 167 (K): H 8.570 8.570 7.872 0.698 RESID 168 (D): N 116.485 116.485 120.794 -4.309 RESID 168 (D): HA 4.140 4.140 4.361 -0.221 RESID 168 (D): C 177.544 177.544 177.532 0.012 RESID 168 (D): CA 56.207 56.207 55.117 1.091 RESID 168 (D): CB 42.007 42.007 40.084 1.923 RESID 168 (D): H 8.054 8.054 8.373 -0.319 RESID 169 (G): N 114.942 114.942 114.452 0.490 RESID 169 (G): C 175.186 175.186 174.148 1.038 RESID 169 (G): CA 44.889 44.889 44.815 0.074 RESID 169 (G): H 9.146 9.146 8.995 0.151 RESID 170 (D): N 122.110 122.110 120.934 1.176 RESID 170 (D): HA 4.731 4.731 4.950 -0.219 RESID 170 (D): C 174.550 174.550 174.782 -0.232 RESID 170 (D): CA 54.913 54.913 54.051 0.862 RESID 170 (D): CB 42.308 42.308 43.150 -0.842 RESID 170 (D): H 8.001 8.001 8.050 -0.049 RESID 171 (V): N 117.379 117.379 120.514 -3.135 RESID 171 (V): HA 5.072 5.072 5.225 -0.153 RESID 171 (V): C 176.316 176.316 174.069 2.247 RESID 171 (V): CA 59.735 59.735 60.044 -0.309 RESID 171 (V): CB 34.001 34.001 35.280 -1.279 RESID 171 (V): H 7.962 7.962 8.185 -0.223 RESID 172 (V): N 122.434 122.434 122.029 0.405 RESID 172 (V): HA 4.660 4.660 5.067 -0.407 RESID 172 (V): C 173.454 173.454 173.841 -0.387 RESID 172 (V): CA 59.462 59.462 58.771 0.691 RESID 172 (V): CB 34.809 34.809 34.921 -0.112 RESID 172 (V): H 8.931 8.931 9.011 -0.080 RESID 173 (I): N 124.245 124.245 120.729 3.516 RESID 173 (I): HA 5.041 5.041 4.955 0.086 RESID 173 (I): C 174.643 174.643 174.420 0.223 RESID 173 (I): CA 59.098 59.098 60.010 -0.912 RESID 173 (I): CB 39.799 39.799 40.441 -0.642 RESID 173 (I): H 8.647 8.647 9.048 -0.401 RESID 174 (L): N 129.949 129.949 129.258 0.691 RESID 174 (L): HA 5.218 5.218 5.100 0.118 RESID 174 (L): C 175.100 175.100 174.686 0.414 RESID 174 (L): CA 53.187 53.187 53.440 -0.253 RESID 174 (L): CB 45.157 45.157 45.284 -0.127 RESID 174 (L): H 8.906 8.906 9.165 -0.259 RESID 175 (R): N 124.110 124.110 125.053 -0.943 RESID 175 (R): HA 5.037 5.037 5.248 -0.211 RESID 175 (R): C 174.849 174.849 175.050 -0.201 RESID 175 (R): CA 54.087 54.087 54.616 -0.529 RESID 175 (R): CB 32.882 32.882 32.514 0.368 RESID 175 (R): H 8.995 8.995 9.208 -0.213 N HA C CA CB H RESID 96 (I): 7.571 -0.216 0.433 -0.980 -0.352 0.353 RESID 97 (E): 2.008 -0.144 1.462 0.774 -1.511 -0.134 RESID 98 (G): 3.096 ----- 1.148 0.249 ----- 0.001 RESID 99 (R): -1.130 -0.074 0.649 -0.960 -0.061 -0.281 RESID 100 (H): -1.053 -0.226 0.593 -0.019 -1.645 -0.528 RESID 101 (M): 0.657 -0.205 -1.041 -0.181 -1.291 -0.293 RESID 102 (L): 3.357 -0.478 2.431 -0.279 -2.337 0.655 RESID 103 (L): -0.998 -0.199 0.569 -0.646 -1.616 -0.415 RESID 104 (T): 0.266 -0.405 -1.399 0.278 -0.158 -0.534 RESID 105 (V): 2.341 -0.007 0.910 -0.519 -1.226 -0.010 RESID 106 (Y): -2.145 0.047 0.497 -1.201 -0.780 -0.517 RESID 107 (C): -4.349 0.430 0.831 -0.575 -0.061 -0.186 RESID 108 (V): -3.037 -0.037 2.229 -0.842 -0.365 -0.814 RESID 109 (R): -1.811 -0.474 2.005 1.611 -1.732 -0.230 RESID 110 (R): -2.478 -0.107 0.528 -0.412 -0.854 -0.029 RESID 111 (D): -1.759 -0.332 0.848 -0.604 -0.721 -0.596 RESID 112 (L): -3.950 -0.245 0.592 0.943 -1.346 0.302 RESID 113 (S): 3.996 -0.140 -1.488 0.290 1.003 0.011 RESID 114 (E): -1.010 0.732 1.587 -1.180 2.457 0.659 RESID 115 (V): -0.312 0.131 0.165 0.033 0.546 -0.033 RESID 116 (T): 1.518 0.351 0.363 0.405 1.130 0.369 RESID 117 (F): -1.164 -0.063 -0.112 -0.809 -0.795 -0.170 RESID 118 (S): -0.421 0.026 0.312 -1.243 -1.461 0.155 RESID 119 (L): 0.562 -0.115 -0.740 -0.305 1.088 -0.272 RESID 120 (Q): 2.002 -0.158 0.090 -0.664 -0.576 -0.028 RESID 121 (V): -0.032 0.267 0.361 -1.034 0.263 0.014 RESID 122 (D): 1.557 -0.311 -0.619 0.077 -1.725 -1.945 RESID 123 (A): 1.329 -0.301 -1.078 0.007 -0.360 -0.234 RESID 124 (D): -3.625 -0.027 1.512 0.686 -0.844 -0.351 RESID 125 (F): 0.239 0.137 1.313 -2.551 -1.696 0.440 RESID 126 (E): -5.691 -0.228 1.503 -0.938 0.352 -0.089 RESID 127 (L): -0.957 -0.340 1.050 1.193 1.445 -0.470 RESID 128 (H): -3.906 -0.200 0.229 -0.865 0.264 0.317 RESID 129 (N): 1.945 -0.060 0.371 0.154 0.388 -1.573 RESID 130 (F): -1.238 -0.290 0.566 -0.591 0.472 -1.079 RESID 131 (R): 0.251 -0.361 0.633 1.178 0.944 0.092 RESID 132 (A): -1.354 -0.034 1.250 0.358 -0.609 -0.044 RESID 133 (L): -0.146 -0.089 1.513 -0.399 0.170 -0.729 RESID 134 (C): -2.910 -0.208 1.841 1.279 0.999 -0.497 RESID 135 (E): 1.876 -0.224 -0.296 -0.440 -0.141 -0.091 RESID 136 (L): 0.177 -0.068 0.395 -0.090 -0.627 -0.512 RESID 137 (E): -3.765 -0.121 -0.311 -1.502 -0.253 -0.523 RESID 138 (S): -2.046 -0.194 0.933 -0.031 2.360 -0.366 RESID 139 (G): 3.707 ----- 0.172 -0.059 ----- 0.041 RESID 140 (I): 9.501 -0.574 ----- 0.644 -0.980 0.798 RESID 141 (P): ----- -0.453 1.803 0.094 0.485 ----- RESID 142 (A): -0.504 -0.090 0.725 -0.576 -0.028 -0.225 RESID 143 (A): -2.403 -0.028 0.301 -0.143 -0.058 0.275 RESID 144 (E): -2.797 -0.133 0.714 -0.783 0.596 -0.198 RESID 145 (S): -0.471 -0.363 0.962 1.165 -1.203 -0.355 RESID 146 (Q): 1.557 -0.334 0.208 0.087 -0.828 0.175 RESID 147 (I): -0.719 0.050 0.957 -0.112 -1.736 0.028 RESID 148 (V): 0.169 -0.299 0.825 0.129 -0.699 0.496 RESID 149 (Y): -0.499 0.029 0.168 -0.968 -0.424 -0.628 RESID 150 (A): 2.949 -0.113 0.466 -0.206 -1.139 -0.340 RESID 151 (E): -6.458 -0.422 -0.312 -0.101 -1.143 -0.295 RESID 152 (R): 1.750 -0.014 ----- -0.628 -0.860 0.131 RESID 153 (P): ----- 0.045 0.861 -1.072 -1.247 ----- RESID 154 (L): 1.765 -0.238 0.377 -1.153 -1.316 0.494 RESID 155 (T): -2.691 -0.196 -0.710 -0.213 -0.089 -0.628 RESID 156 (D): -3.197 -0.057 ----- -1.262 0.308 -0.585 RESID 157 (N): ----- 0.003 -0.009 -1.293 -0.192 ----- RESID 158 (H): -0.747 0.092 -0.972 -1.041 -0.622 0.035 RESID 159 (R): 0.290 0.127 0.115 -1.729 0.642 -0.394 RESID 160 (S): 1.093 0.044 0.492 -1.095 -0.007 0.547 RESID 161 (L): -1.352 -0.126 1.211 -0.220 -1.752 -0.312 RESID 162 (A): -0.639 0.056 3.089 -0.167 -0.393 0.470 RESID 163 (S): 2.919 -0.162 2.320 -0.289 -0.889 0.453 RESID 164 (Y): 2.281 -0.090 -0.614 1.111 -0.004 0.002 RESID 165 (G): -1.560 ----- -1.004 -0.577 ----- 0.290 RESID 166 (L): -1.951 -0.066 -0.758 1.224 2.374 -1.303 RESID 167 (K): -2.234 0.142 -1.809 -1.254 2.097 0.698 RESID 168 (D): -4.309 -0.221 0.012 1.091 1.923 -0.319 RESID 169 (G): 0.490 ----- 1.038 0.074 ----- 0.151 RESID 170 (D): 1.176 -0.219 -0.232 0.862 -0.842 -0.049 RESID 171 (V): -3.135 -0.153 2.247 -0.309 -1.279 -0.223 RESID 172 (V): 0.405 -0.407 -0.387 0.691 -0.112 -0.080 RESID 173 (I): 3.516 0.086 0.223 -0.912 -0.642 -0.401 RESID 174 (L): 0.691 0.118 0.414 -0.253 -0.127 -0.259 RESID 175 (R): -0.943 -0.211 -0.201 -0.529 0.368 -0.213 DATA CS_STAT_INFO N RMS: 2.671 ppm Count: 77 Average Difference: 0.245 +/- 2.678 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 84 Average Difference: 0.091 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 78 Average Difference: -0.480 +/- 0.953 ppm DATA CS_STAT_INFO CA RMS: 0.826 ppm Count: 81 Average Difference: 0.249 +/- 0.792 ppm DATA CS_STAT_INFO CB RMS: 1.121 ppm Count: 77 Average Difference: 0.239 +/- 1.102 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 77 Average Difference: 0.155 +/- 0.485 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 174.336 1.142 RESID 95 (H): CA 56.175 56.175 55.987 0.188 RESID 95 (H): CB 30.684 30.684 28.170 2.514 RESID 96 (I): N 123.708 123.708 121.291 2.417 RESID 96 (I): HA 3.996 3.996 4.079 -0.083 RESID 96 (I): C 176.138 176.138 176.440 -0.302 RESID 96 (I): CA 60.581 60.581 60.804 -0.223 RESID 96 (I): CB 38.432 38.432 36.899 1.533 RESID 96 (I): H 8.059 8.059 7.908 0.151 RESID 97 (E): N 125.458 125.458 128.063 -2.605 RESID 97 (E): HA 4.513 4.513 4.299 0.214 RESID 97 (E): C 177.116 177.116 176.907 0.209 RESID 97 (E): CA 56.439 56.439 55.948 0.491 RESID 97 (E): CB 30.017 30.017 30.726 -0.709 RESID 97 (E): H 8.444 8.444 8.526 -0.082 RESID 98 (G): N 110.618 110.618 108.230 2.388 RESID 98 (G): C 174.104 174.104 173.700 0.404 RESID 98 (G): CA 45.110 45.110 44.318 0.792 RESID 98 (G): H 8.382 8.382 8.349 0.033 RESID 99 (R): N 120.507 120.507 117.934 2.573 RESID 99 (R): HA 4.202 4.202 3.796 0.406 RESID 99 (R): C 175.895 175.895 175.784 0.111 RESID 99 (R): CA 55.354 55.354 56.562 -1.208 RESID 99 (R): CB 30.396 30.396 27.192 3.204 RESID 99 (R): H 8.133 8.133 7.509 0.624 RESID 100 (H): N 119.799 119.799 116.258 3.541 RESID 100 (H): HA 4.867 4.867 4.668 0.199 RESID 100 (H): C 174.942 174.942 175.862 -0.920 RESID 100 (H): CA 55.327 55.327 54.256 1.071 RESID 100 (H): CB 31.634 31.634 31.113 0.521 RESID 100 (H): H 7.957 7.957 7.635 0.322 RESID 101 (M): N 119.170 119.170 115.678 3.492 RESID 101 (M): HA 4.538 4.538 4.805 -0.267 RESID 101 (M): C 172.869 172.869 173.763 -0.894 RESID 101 (M): CA 54.364 54.364 54.654 -0.290 RESID 101 (M): CB 35.740 35.740 36.435 -0.695 RESID 101 (M): H 8.809 8.809 9.309 -0.500 RESID 102 (L): N 125.664 125.664 121.727 3.937 RESID 102 (L): HA 4.917 4.917 5.355 -0.438 RESID 102 (L): C 176.723 176.723 174.506 2.217 RESID 102 (L): CA 53.679 53.679 53.391 0.288 RESID 102 (L): CB 42.939 42.939 45.390 -2.451 RESID 102 (L): H 9.121 9.121 9.402 -0.281 RESID 103 (L): N 125.678 125.678 126.295 -0.617 RESID 103 (L): HA 4.978 4.978 5.169 -0.191 RESID 103 (L): C 176.426 176.426 175.973 0.453 RESID 103 (L): CA 52.540 52.540 53.166 -0.626 RESID 103 (L): CB 44.909 44.909 46.225 -1.316 RESID 103 (L): H 8.747 8.747 9.210 -0.463 RESID 104 (T): N 119.440 119.440 118.754 0.686 RESID 104 (T): HA 4.417 4.417 4.797 -0.380 RESID 104 (T): C 171.950 171.950 173.562 -1.612 RESID 104 (T): CA 62.365 62.365 62.267 0.098 RESID 104 (T): CB 69.608 69.608 69.758 -0.150 RESID 104 (T): H 8.416 8.416 8.985 -0.569 RESID 105 (V): N 127.426 127.426 124.946 2.480 RESID 105 (V): HA 4.559 4.559 4.493 0.066 RESID 105 (V): C 174.685 174.685 173.430 1.255 RESID 105 (V): CA 60.031 60.031 60.805 -0.774 RESID 105 (V): CB 31.897 31.897 34.223 -2.326 RESID 105 (V): H 8.956 8.956 8.959 -0.003 RESID 106 (Y): N 127.513 127.513 128.924 -1.411 RESID 106 (Y): HA 4.801 4.801 4.920 -0.119 RESID 106 (Y): C 174.460 174.460 173.955 0.505 RESID 106 (Y): CA 55.620 55.620 56.355 -0.735 RESID 106 (Y): CB 38.878 38.878 40.673 -1.795 RESID 106 (Y): H 8.693 8.693 9.043 -0.350 RESID 107 (C): N 124.214 124.214 127.849 -3.635 RESID 107 (C): HA 5.482 5.482 5.254 0.228 RESID 107 (C): C 174.009 174.009 173.180 0.829 RESID 107 (C): CA 56.129 56.129 56.669 -0.540 RESID 107 (C): CB 28.919 28.919 29.650 -0.731 RESID 107 (C): H 8.931 8.931 9.096 -0.165 RESID 108 (V): N 127.025 127.025 128.373 -1.348 RESID 108 (V): HA 4.487 4.487 4.504 -0.017 RESID 108 (V): C 176.608 176.608 174.144 2.464 RESID 108 (V): CA 61.041 61.041 61.613 -0.572 RESID 108 (V): CB 33.145 33.145 34.278 -1.133 RESID 108 (V): H 8.619 8.619 9.299 -0.680 RESID 109 (R): N 124.574 124.574 125.169 -0.595 RESID 109 (R): HA 4.353 4.353 4.740 -0.387 RESID 109 (R): C 178.919 178.919 177.700 1.219 RESID 109 (R): CA 56.248 56.248 54.782 1.466 RESID 109 (R): CB 31.000 31.000 32.762 -1.762 RESID 109 (R): H 8.626 8.626 8.774 -0.148 RESID 110 (R): N 121.981 121.981 122.051 -0.070 RESID 110 (R): HA 3.975 3.975 4.144 -0.169 RESID 110 (R): C 176.883 176.883 177.013 -0.130 RESID 110 (R): CA 58.415 58.415 59.062 -0.647 RESID 110 (R): CB 29.350 29.350 30.175 -0.825 RESID 110 (R): H 8.600 8.600 8.988 -0.388 RESID 111 (D): N 115.829 115.829 117.852 -2.023 RESID 111 (D): HA 4.328 4.328 4.651 -0.323 RESID 111 (D): C 176.670 176.670 175.988 0.682 RESID 111 (D): CA 53.132 53.132 53.232 -0.100 RESID 111 (D): CB 39.193 39.193 40.345 -1.152 RESID 111 (D): H 7.618 7.618 7.932 -0.314 RESID 112 (L): N 113.260 113.260 118.098 -4.838 RESID 112 (L): HA 3.784 3.784 4.200 -0.416 RESID 112 (L): C 177.162 177.162 176.103 1.059 RESID 112 (L): CA 56.737 56.737 55.718 1.019 RESID 112 (L): CB 38.223 38.223 39.948 -1.725 RESID 112 (L): H 8.031 8.031 7.703 0.328 RESID 113 (S): N 116.989 116.989 113.043 3.946 RESID 113 (S): HA 4.267 4.267 4.436 -0.169 RESID 113 (S): C 173.074 173.074 174.487 -1.413 RESID 113 (S): CA 58.927 58.927 58.373 0.554 RESID 113 (S): CB 63.590 63.590 62.672 0.918 RESID 113 (S): H 8.226 8.226 7.942 0.284 RESID 114 (E): N 118.423 118.423 119.257 -0.834 RESID 114 (E): HA 5.445 5.445 4.473 0.972 RESID 114 (E): C 176.914 176.914 175.010 1.904 RESID 114 (E): CA 54.456 54.456 55.729 -1.273 RESID 114 (E): CB 33.419 33.419 30.957 2.462 RESID 114 (E): H 8.278 8.278 7.542 0.736 RESID 115 (V): N 120.536 120.536 121.286 -0.750 RESID 115 (V): HA 4.476 4.476 4.349 0.127 RESID 115 (V): C 173.316 173.316 173.161 0.155 RESID 115 (V): CA 60.669 60.669 60.526 0.143 RESID 115 (V): CB 35.186 35.186 34.581 0.605 RESID 115 (V): H 8.591 8.591 8.399 0.192 RESID 116 (T): N 120.039 120.039 118.936 1.103 RESID 116 (T): HA 5.472 5.472 5.071 0.401 RESID 116 (T): C 173.805 173.805 173.320 0.485 RESID 116 (T): CA 59.714 59.714 59.359 0.355 RESID 116 (T): CB 70.772 70.772 69.786 0.986 RESID 116 (T): H 8.286 8.286 7.915 0.371 RESID 117 (F): N 121.867 121.867 122.434 -0.567 RESID 117 (F): HA 4.894 4.894 4.959 -0.065 RESID 117 (F): C 172.895 172.895 173.043 -0.148 RESID 117 (F): CA 55.477 55.477 56.426 -0.949 RESID 117 (F): CB 40.117 40.117 40.834 -0.717 RESID 117 (F): H 8.370 8.370 8.500 -0.130 RESID 118 (S): N 114.737 114.737 115.178 -0.441 RESID 118 (S): HA 5.466 5.466 5.405 0.061 RESID 118 (S): C 173.624 173.624 173.278 0.346 RESID 118 (S): CA 56.619 56.619 57.912 -1.293 RESID 118 (S): CB 65.014 65.014 66.414 -1.400 RESID 118 (S): H 8.637 8.637 8.479 0.158 RESID 119 (L): N 123.080 123.080 122.791 0.289 RESID 119 (L): HA 4.697 4.697 4.856 -0.159 RESID 119 (L): C 174.640 174.640 175.032 -0.392 RESID 119 (L): CA 53.535 53.535 53.958 -0.423 RESID 119 (L): CB 46.771 46.771 46.182 0.589 RESID 119 (L): H 9.007 9.007 9.369 -0.362 RESID 120 (Q): N 123.739 123.739 121.900 1.839 RESID 120 (Q): HA 5.006 5.006 5.245 -0.239 RESID 120 (Q): C 175.709 175.709 175.383 0.326 RESID 120 (Q): CA 54.483 54.483 54.776 -0.293 RESID 120 (Q): CB 29.297 29.297 29.761 -0.464 RESID 120 (Q): H 8.479 8.479 8.496 -0.017 RESID 121 (V): N 118.873 118.873 116.623 2.250 RESID 121 (V): HA 4.382 4.382 3.923 0.459 RESID 121 (V): C 173.572 173.572 173.481 0.091 RESID 121 (V): CA 58.134 58.134 59.199 -1.065 RESID 121 (V): CB 35.283 35.283 34.809 0.474 RESID 121 (V): H 8.846 8.846 8.930 -0.084 RESID 122 (D): N 121.269 121.269 121.193 0.076 RESID 122 (D): HA 4.466 4.466 4.708 -0.242 RESID 122 (D): C 176.911 176.911 177.594 -0.683 RESID 122 (D): CA 52.878 52.878 53.494 -0.616 RESID 122 (D): CB 41.943 41.943 42.888 -0.945 RESID 122 (D): H 6.289 6.289 8.005 -1.716 RESID 123 (A): N 126.066 126.066 124.716 1.350 RESID 123 (A): HA 3.777 3.777 4.046 -0.269 RESID 123 (A): C 177.018 177.018 177.911 -0.893 RESID 123 (A): CA 54.607 54.607 55.099 -0.492 RESID 123 (A): CB 18.923 18.923 18.910 0.013 RESID 123 (A): H 8.468 8.468 8.670 -0.202 RESID 124 (D): N 112.700 112.700 114.762 -2.062 RESID 124 (D): HA 4.662 4.662 4.647 0.015 RESID 124 (D): C 177.275 177.275 175.717 1.558 RESID 124 (D): CA 53.813 53.813 52.640 1.173 RESID 124 (D): CB 40.198 40.198 40.461 -0.263 RESID 124 (D): H 8.342 8.342 8.495 -0.153 RESID 125 (F): N 121.605 121.605 121.433 0.172 RESID 125 (F): HA 4.511 4.511 4.383 0.128 RESID 125 (F): C 176.641 176.641 175.156 1.485 RESID 125 (F): CA 56.208 56.208 58.182 -1.974 RESID 125 (F): CB 38.709 38.709 40.558 -1.849 RESID 125 (F): H 7.806 7.806 7.423 0.383 RESID 126 (E): N 120.745 120.745 126.034 -5.289 RESID 126 (E): HA 4.217 4.217 4.371 -0.154 RESID 126 (E): C 179.341 179.341 177.797 1.544 RESID 126 (E): CA 55.994 55.994 56.882 -0.888 RESID 126 (E): CB 30.893 30.893 30.076 0.817 RESID 126 (E): H 8.452 8.452 8.307 0.145 RESID 127 (L): N 123.653 123.653 125.717 -2.064 RESID 127 (L): HA 4.004 4.004 4.244 -0.240 RESID 127 (L): C 179.438 179.438 178.045 1.393 RESID 127 (L): CA 58.474 58.474 57.979 0.495 RESID 127 (L): CB 43.065 43.065 41.849 1.216 RESID 127 (L): H 8.395 8.395 8.753 -0.358 RESID 128 (H): N 116.073 116.073 119.177 -3.104 RESID 128 (H): HA 4.001 4.001 4.314 -0.313 RESID 128 (H): C 177.697 177.697 177.381 0.316 RESID 128 (H): CA 59.863 59.863 60.293 -0.430 RESID 128 (H): CB 29.995 29.995 29.786 0.209 RESID 128 (H): H 8.911 8.911 8.028 0.883 RESID 129 (N): N 118.835 118.835 117.119 1.716 RESID 129 (N): HA 4.298 4.298 4.456 -0.158 RESID 129 (N): C 177.857 177.857 177.592 0.265 RESID 129 (N): CA 55.210 55.210 55.684 -0.473 RESID 129 (N): CB 38.223 38.223 37.637 0.586 RESID 129 (N): H 6.621 6.621 8.095 -1.474 RESID 130 (F): N 121.265 121.265 123.275 -2.010 RESID 130 (F): HA 4.265 4.265 4.537 -0.272 RESID 130 (F): C 177.165 177.165 176.758 0.407 RESID 130 (F): CA 61.025 61.025 60.994 0.031 RESID 130 (F): CB 39.731 39.731 39.092 0.639 RESID 130 (F): H 7.787 7.787 8.769 -0.982 RESID 131 (R): N 119.461 119.461 119.316 0.145 RESID 131 (R): HA 3.468 3.468 3.680 -0.212 RESID 131 (R): C 178.925 178.925 177.872 1.053 RESID 131 (R): CA 59.998 59.998 59.140 0.858 RESID 131 (R): CB 30.125 30.125 29.242 0.883 RESID 131 (R): H 8.896 8.896 8.717 0.179 RESID 132 (A): N 121.581 121.581 123.323 -1.742 RESID 132 (A): HA 4.075 4.075 4.062 0.013 RESID 132 (A): C 180.711 180.711 179.595 1.116 RESID 132 (A): CA 54.921 54.921 54.640 0.281 RESID 132 (A): CB 17.632 17.632 18.376 -0.744 RESID 132 (A): H 7.396 7.396 7.628 -0.232 RESID 133 (L): N 119.857 119.857 119.091 0.766 RESID 133 (L): HA 4.048 4.048 4.098 -0.050 RESID 133 (L): C 179.789 179.789 178.737 1.052 RESID 133 (L): CA 57.419 57.419 58.173 -0.754 RESID 133 (L): CB 42.038 42.038 41.595 0.443 RESID 133 (L): H 7.583 7.583 8.185 -0.602 RESID 134 (C): N 115.570 115.570 118.431 -2.861 RESID 134 (C): HA 3.823 3.823 4.180 -0.357 RESID 134 (C): C 178.409 178.409 177.382 1.027 RESID 134 (C): CA 64.044 64.044 64.164 -0.120 RESID 134 (C): CB 26.908 26.908 26.720 0.188 RESID 134 (C): H 7.861 7.861 8.189 -0.328 RESID 135 (E): N 124.038 124.038 121.399 2.639 RESID 135 (E): HA 3.934 3.934 4.216 -0.282 RESID 135 (E): C 178.661 178.661 178.916 -0.255 RESID 135 (E): CA 58.914 58.914 59.522 -0.608 RESID 135 (E): CB 29.255 29.255 29.480 -0.225 RESID 135 (E): H 7.791 7.791 8.429 -0.638 RESID 136 (L): N 120.552 120.552 120.815 -0.263 RESID 136 (L): HA 3.857 3.857 3.997 -0.140 RESID 136 (L): C 179.347 179.347 178.349 0.998 RESID 136 (L): CA 57.596 57.596 58.004 -0.408 RESID 136 (L): CB 41.456 41.456 41.967 -0.511 RESID 136 (L): H 7.440 7.440 7.869 -0.429 RESID 137 (E): N 114.580 114.580 116.617 -2.037 RESID 137 (E): HA 3.811 3.811 3.941 -0.130 RESID 137 (E): C 177.943 177.943 178.502 -0.559 RESID 137 (E): CA 56.935 56.935 57.970 -1.035 RESID 137 (E): CB 29.097 29.097 29.073 0.024 RESID 137 (E): H 7.363 7.363 7.940 -0.577 RESID 138 (S): N 110.577 110.577 112.590 -2.013 RESID 138 (S): HA 4.103 4.103 4.309 -0.206 RESID 138 (S): C 175.808 175.808 175.833 -0.025 RESID 138 (S): CA 59.314 59.314 59.070 0.244 RESID 138 (S): CB 66.341 66.341 64.975 1.366 RESID 138 (S): H 7.731 7.731 7.882 -0.151 RESID 139 (G): N 112.370 112.370 112.514 -0.144 RESID 139 (G): C 174.111 174.111 173.785 0.326 RESID 139 (G): CA 45.527 45.527 45.273 0.254 RESID 139 (G): H 7.997 7.997 8.336 -0.339 RESID 140 (I): N 123.665 123.665 116.528 7.137 RESID 140 (I): HA 4.147 4.147 4.658 -0.511 RESID 140 (I): CA 58.157 58.157 57.573 0.584 RESID 140 (I): CB 38.769 38.769 39.274 -0.505 RESID 140 (I): H 8.039 8.039 7.440 0.599 RESID 141 (P): HA 4.039 4.039 4.426 -0.387 RESID 141 (P): C 178.482 178.482 177.224 1.258 RESID 141 (P): CA 62.804 62.804 62.690 0.114 RESID 141 (P): CB 31.975 31.975 31.928 0.047 RESID 142 (A): N 128.827 128.827 128.722 0.105 RESID 142 (A): HA 4.058 4.058 3.993 0.065 RESID 142 (A): C 180.067 180.067 179.276 0.791 RESID 142 (A): CA 53.983 53.983 54.559 -0.576 RESID 142 (A): CB 18.781 18.781 18.410 0.371 RESID 142 (A): H 9.166 9.166 8.687 0.479 RESID 143 (A): N 118.038 118.038 119.255 -1.217 RESID 143 (A): HA 4.079 4.079 4.208 -0.129 RESID 143 (A): C 178.775 178.775 177.826 0.949 RESID 143 (A): CA 54.036 54.036 53.310 0.726 RESID 143 (A): CB 18.655 18.655 18.609 0.046 RESID 143 (A): H 8.494 8.494 8.425 0.069 RESID 144 (E): N 114.118 114.118 117.919 -3.801 RESID 144 (E): HA 4.397 4.397 4.600 -0.203 RESID 144 (E): C 176.061 176.061 174.866 1.195 RESID 144 (E): CA 54.972 54.972 55.594 -0.622 RESID 144 (E): CB 30.716 30.716 30.285 0.431 RESID 144 (E): H 7.722 7.722 7.803 -0.081 RESID 145 (S): N 113.079 113.079 113.843 -0.764 RESID 145 (S): HA 4.591 4.591 4.869 -0.278 RESID 145 (S): C 173.880 173.880 172.749 1.131 RESID 145 (S): CA 57.641 57.641 56.941 0.700 RESID 145 (S): CB 64.948 64.948 64.866 0.082 RESID 145 (S): H 7.335 7.335 7.455 -0.120 RESID 146 (Q): N 121.084 121.084 120.442 0.642 RESID 146 (Q): HA 4.507 4.507 4.729 -0.222 RESID 146 (Q): C 174.580 174.580 173.543 1.037 RESID 146 (Q): CA 54.282 54.282 54.652 -0.370 RESID 146 (Q): CB 31.119 31.119 33.495 -2.376 RESID 146 (Q): H 8.729 8.729 8.495 0.234 RESID 147 (I): N 125.168 125.168 122.697 2.471 RESID 147 (I): HA 4.896 4.896 4.785 0.111 RESID 147 (I): C 175.032 175.032 173.574 1.458 RESID 147 (I): CA 59.471 59.471 59.365 0.106 RESID 147 (I): CB 38.420 38.420 40.593 -2.173 RESID 147 (I): H 8.883 8.883 8.794 0.089 RESID 148 (V): N 128.681 128.681 128.686 -0.005 RESID 148 (V): HA 4.450 4.450 4.853 -0.403 RESID 148 (V): C 174.563 174.563 173.867 0.696 RESID 148 (V): CA 60.788 60.788 60.832 -0.044 RESID 148 (V): CB 34.290 34.290 34.424 -0.134 RESID 148 (V): H 9.540 9.540 8.852 0.688 RESID 149 (Y): N 126.782 126.782 127.547 -0.765 RESID 149 (Y): HA 4.954 4.954 4.976 -0.022 RESID 149 (Y): C 174.821 174.821 174.804 0.017 RESID 149 (Y): CA 55.326 55.326 56.253 -0.927 RESID 149 (Y): CB 41.734 41.734 42.273 -0.539 RESID 149 (Y): H 8.531 8.531 9.163 -0.632 RESID 150 (A): N 133.938 133.938 130.620 3.318 RESID 150 (A): HA 3.566 3.566 3.621 -0.055 RESID 150 (A): C 176.721 176.721 176.047 0.674 RESID 150 (A): CA 52.615 52.615 52.757 -0.142 RESID 150 (A): CB 15.629 15.629 16.913 -1.284 RESID 150 (A): H 8.859 8.859 9.102 -0.243 RESID 151 (E): N 106.551 106.551 112.490 -5.939 RESID 151 (E): HA 3.427 3.427 3.809 -0.382 RESID 151 (E): C 175.774 175.774 175.753 0.021 RESID 151 (E): CA 57.574 57.574 57.571 0.003 RESID 151 (E): CB 27.549 27.549 28.271 -0.722 RESID 151 (E): H 8.234 8.234 8.627 -0.393 RESID 152 (R): N 122.088 122.088 119.098 2.990 RESID 152 (R): HA 4.861 4.861 4.798 0.063 RESID 152 (R): CA 52.541 52.541 53.316 -0.775 RESID 152 (R): CB 31.736 31.736 31.596 0.140 RESID 152 (R): H 7.940 7.940 7.911 0.029 RESID 153 (P): HA 4.828 4.828 4.798 0.030 RESID 153 (P): C 177.060 177.060 176.312 0.748 RESID 153 (P): CA 61.661 61.661 62.480 -0.819 RESID 153 (P): CB 31.416 31.416 32.537 -1.121 RESID 154 (L): N 125.156 125.156 124.279 0.877 RESID 154 (L): HA 4.281 4.281 4.454 -0.173 RESID 154 (L): C 177.761 177.761 177.494 0.267 RESID 154 (L): CA 53.544 53.544 54.932 -1.389 RESID 154 (L): CB 39.677 39.677 41.121 -1.444 RESID 154 (L): H 8.886 8.886 8.591 0.295 RESID 155 (T): N 111.734 111.734 114.804 -3.070 RESID 155 (T): HA 4.334 4.334 4.370 -0.036 RESID 155 (T): C 174.355 174.355 175.219 -0.864 RESID 155 (T): CA 61.826 61.826 62.963 -1.137 RESID 155 (T): CB 69.814 69.814 69.812 0.002 RESID 155 (T): H 8.000 8.000 8.552 -0.552 RESID 156 (D): N 121.645 121.645 124.685 -3.040 RESID 156 (D): HA 4.881 4.881 4.747 0.134 RESID 156 (D): CA 52.666 52.666 53.924 -1.258 RESID 156 (D): CB 40.535 40.535 40.186 0.349 RESID 156 (D): H 7.662 7.662 8.016 -0.354 RESID 157 (N): HA 4.585 4.585 4.459 0.126 RESID 157 (N): C 176.048 176.048 175.924 0.124 RESID 157 (N): CA 54.889 54.889 55.472 -0.583 RESID 157 (N): CB 38.879 38.879 39.090 -0.211 RESID 158 (H): N 116.116 116.116 114.482 1.634 RESID 158 (H): HA 4.910 4.910 4.599 0.311 RESID 158 (H): C 174.432 174.432 175.067 -0.635 RESID 158 (H): CA 55.464 55.464 56.157 -0.693 RESID 158 (H): CB 28.919 28.919 29.064 -0.145 RESID 158 (H): H 8.422 8.422 7.829 0.593 RESID 159 (R): N 120.591 120.591 120.205 0.386 RESID 159 (R): HA 4.292 4.292 4.477 -0.185 RESID 159 (R): C 176.068 176.068 175.759 0.309 RESID 159 (R): CA 54.829 54.829 55.498 -0.670 RESID 159 (R): CB 31.660 31.660 31.961 -0.301 RESID 159 (R): H 7.092 7.092 7.535 -0.443 RESID 160 (S): N 118.074 118.074 115.690 2.384 RESID 160 (S): HA 4.947 4.947 5.118 -0.171 RESID 160 (S): C 176.459 176.459 175.898 0.561 RESID 160 (S): CA 56.232 56.232 57.054 -0.822 RESID 160 (S): CB 65.085 65.085 65.270 -0.185 RESID 160 (S): H 8.658 8.658 8.271 0.387 RESID 161 (L): N 119.816 119.816 120.610 -0.794 RESID 161 (L): HA 3.948 3.948 4.238 -0.290 RESID 161 (L): C 180.140 180.140 178.836 1.304 RESID 161 (L): CA 58.003 58.003 57.797 0.206 RESID 161 (L): CB 39.545 39.545 41.253 -1.708 RESID 161 (L): H 8.404 8.404 8.388 0.016 RESID 162 (A): N 119.775 119.775 121.115 -1.340 RESID 162 (A): HA 4.034 4.034 4.042 -0.008 RESID 162 (A): C 182.331 182.331 179.885 2.446 RESID 162 (A): CA 54.506 54.506 54.809 -0.302 RESID 162 (A): CB 17.924 17.924 18.182 -0.258 RESID 162 (A): H 8.637 8.637 8.441 0.197 RESID 163 (S): N 116.587 116.587 114.878 1.709 RESID 163 (S): HA 4.076 4.076 4.283 -0.207 RESID 163 (S): C 177.404 177.404 174.830 2.574 RESID 163 (S): CA 60.665 60.665 61.128 -0.463 RESID 163 (S): CB 62.215 62.215 63.093 -0.878 RESID 163 (S): H 8.140 8.140 7.934 0.206 RESID 164 (Y): N 120.891 120.891 118.321 2.570 RESID 164 (Y): HA 4.465 4.465 4.663 -0.198 RESID 164 (Y): C 175.911 175.911 176.198 -0.287 RESID 164 (Y): CA 59.970 59.970 57.987 1.983 RESID 164 (Y): CB 39.150 39.150 39.023 0.127 RESID 164 (Y): H 7.635 7.635 7.586 0.049 RESID 165 (G): N 106.365 106.365 107.938 -1.573 RESID 165 (G): C 173.834 173.834 174.817 -0.983 RESID 165 (G): CA 44.773 44.773 45.381 -0.608 RESID 165 (G): H 7.868 7.868 7.626 0.242 RESID 166 (L): N 119.882 119.882 121.870 -1.988 RESID 166 (L): HA 3.905 3.905 4.180 -0.275 RESID 166 (L): C 175.688 175.688 176.794 -1.106 RESID 166 (L): CA 55.780 55.780 54.700 1.080 RESID 166 (L): CB 42.281 42.281 40.210 2.071 RESID 166 (L): H 6.595 6.595 7.867 -1.272 RESID 167 (K): N 119.566 119.566 122.692 -3.126 RESID 167 (K): HA 4.447 4.447 4.269 0.178 RESID 167 (K): C 174.800 174.800 176.148 -1.348 RESID 167 (K): CA 53.843 53.843 55.398 -1.555 RESID 167 (K): CB 35.493 35.493 33.540 1.953 RESID 167 (K): H 8.570 8.570 7.950 0.620 RESID 168 (D): N 116.485 116.485 121.462 -4.977 RESID 168 (D): HA 4.140 4.140 4.334 -0.194 RESID 168 (D): C 177.544 177.544 177.546 -0.002 RESID 168 (D): CA 56.207 56.207 56.017 0.191 RESID 168 (D): CB 42.007 42.007 40.710 1.297 RESID 168 (D): H 8.054 8.054 8.431 -0.377 RESID 169 (G): N 114.942 114.942 114.059 0.883 RESID 169 (G): C 175.186 175.186 174.757 0.429 RESID 169 (G): CA 44.889 44.889 44.849 0.040 RESID 169 (G): H 9.146 9.146 9.022 0.124 RESID 170 (D): N 122.110 122.110 122.080 0.030 RESID 170 (D): HA 4.731 4.731 4.782 -0.051 RESID 170 (D): C 174.550 174.550 174.969 -0.419 RESID 170 (D): CA 54.913 54.913 54.778 0.135 RESID 170 (D): CB 42.308 42.308 42.286 0.022 RESID 170 (D): H 8.001 8.001 7.977 0.024 RESID 171 (V): N 117.379 117.379 120.393 -3.014 RESID 171 (V): HA 5.072 5.072 5.199 -0.127 RESID 171 (V): C 176.316 176.316 174.599 1.717 RESID 171 (V): CA 59.735 59.735 60.290 -0.555 RESID 171 (V): CB 34.001 34.001 35.419 -1.418 RESID 171 (V): H 7.962 7.962 8.238 -0.276 RESID 172 (V): N 122.434 122.434 123.349 -0.915 RESID 172 (V): HA 4.660 4.660 5.037 -0.377 RESID 172 (V): C 173.454 173.454 174.061 -0.607 RESID 172 (V): CA 59.462 59.462 58.886 0.576 RESID 172 (V): CB 34.809 34.809 35.097 -0.289 RESID 172 (V): H 8.931 8.931 9.096 -0.165 RESID 173 (I): N 124.245 124.245 121.188 3.057 RESID 173 (I): HA 5.041 5.041 4.840 0.201 RESID 173 (I): C 174.643 174.643 174.638 0.005 RESID 173 (I): CA 59.098 59.098 59.869 -0.771 RESID 173 (I): CB 39.799 39.799 39.853 -0.054 RESID 173 (I): H 8.647 8.647 8.972 -0.325 RESID 174 (L): N 129.949 129.949 130.194 -0.245 RESID 174 (L): HA 5.218 5.218 4.833 0.385 RESID 174 (L): C 175.100 175.100 174.861 0.239 RESID 174 (L): CA 53.187 53.187 54.148 -0.961 RESID 174 (L): CB 45.157 45.157 43.811 1.346 RESID 174 (L): H 8.906 8.906 9.028 -0.122 RESID 175 (R): N 124.110 124.110 126.242 -2.132 RESID 175 (R): HA 5.037 5.037 4.975 0.062 RESID 175 (R): C 174.849 174.849 175.357 -0.508 RESID 175 (R): CA 54.087 54.087 54.595 -0.508 RESID 175 (R): CB 32.882 32.882 31.988 0.894 RESID 175 (R): H 8.995 8.995 9.310 -0.315 N HA C CA CB H RESID 96 (I): 2.417 -0.083 -0.302 -0.223 1.533 0.151 RESID 97 (E): -2.605 0.214 0.209 0.491 -0.709 -0.082 RESID 98 (G): 2.388 ----- 0.404 0.792 ----- 0.033 RESID 99 (R): 2.573 0.406 0.111 -1.208 3.204 0.624 RESID 100 (H): 3.541 0.199 -0.920 1.071 0.521 0.322 RESID 101 (M): 3.492 -0.267 -0.894 -0.290 -0.695 -0.500 RESID 102 (L): 3.937 -0.438 2.217 0.288 -2.451 -0.281 RESID 103 (L): -0.617 -0.191 0.453 -0.626 -1.316 -0.463 RESID 104 (T): 0.686 -0.380 -1.612 0.098 -0.150 -0.569 RESID 105 (V): 2.480 0.066 1.255 -0.774 -2.326 -0.003 RESID 106 (Y): -1.411 -0.119 0.505 -0.735 -1.795 -0.350 RESID 107 (C): -3.635 0.228 0.829 -0.540 -0.731 -0.165 RESID 108 (V): -1.348 -0.017 2.464 -0.572 -1.133 -0.680 RESID 109 (R): -0.595 -0.387 1.219 1.466 -1.762 -0.148 RESID 110 (R): -0.070 -0.169 -0.130 -0.647 -0.825 -0.388 RESID 111 (D): -2.023 -0.323 0.682 -0.100 -1.152 -0.314 RESID 112 (L): -4.838 -0.416 1.059 1.019 -1.725 0.328 RESID 113 (S): 3.946 -0.169 -1.413 0.554 0.918 0.284 RESID 114 (E): -0.834 0.972 1.904 -1.273 2.462 0.736 RESID 115 (V): -0.750 0.127 0.155 0.143 0.605 0.192 RESID 116 (T): 1.103 0.401 0.485 0.355 0.986 0.371 RESID 117 (F): -0.567 -0.065 -0.148 -0.949 -0.717 -0.130 RESID 118 (S): -0.441 0.061 0.346 -1.293 -1.400 0.158 RESID 119 (L): 0.289 -0.159 -0.392 -0.423 0.589 -0.362 RESID 120 (Q): 1.839 -0.239 0.326 -0.293 -0.464 -0.017 RESID 121 (V): 2.250 0.459 0.091 -1.065 0.474 -0.084 RESID 122 (D): 0.076 -0.242 -0.683 -0.616 -0.945 -1.716 RESID 123 (A): 1.350 -0.269 -0.893 -0.492 0.013 -0.202 RESID 124 (D): -2.062 0.015 1.558 1.173 -0.263 -0.153 RESID 125 (F): 0.172 0.128 1.485 -1.974 -1.849 0.383 RESID 126 (E): -5.289 -0.154 1.544 -0.888 0.817 0.145 RESID 127 (L): -2.064 -0.240 1.393 0.495 1.216 -0.358 RESID 128 (H): -3.104 -0.313 0.316 -0.430 0.209 0.883 RESID 129 (N): 1.716 -0.158 0.265 -0.473 0.586 -1.474 RESID 130 (F): -2.010 -0.272 0.407 0.031 0.639 -0.982 RESID 131 (R): 0.145 -0.212 1.053 0.858 0.883 0.179 RESID 132 (A): -1.742 0.013 1.116 0.281 -0.744 -0.232 RESID 133 (L): 0.766 -0.050 1.052 -0.754 0.443 -0.602 RESID 134 (C): -2.861 -0.357 1.027 -0.120 0.188 -0.328 RESID 135 (E): 2.639 -0.282 -0.255 -0.608 -0.225 -0.638 RESID 136 (L): -0.263 -0.140 0.998 -0.408 -0.511 -0.429 RESID 137 (E): -2.037 -0.130 -0.559 -1.035 0.024 -0.577 RESID 138 (S): -2.013 -0.206 -0.025 0.244 1.366 -0.151 RESID 139 (G): -0.144 ----- 0.326 0.254 ----- -0.339 RESID 140 (I): 7.137 -0.511 ----- 0.584 -0.505 0.599 RESID 141 (P): ----- -0.387 1.258 0.114 0.047 ----- RESID 142 (A): 0.105 0.065 0.791 -0.576 0.371 0.479 RESID 143 (A): -1.217 -0.129 0.949 0.726 0.046 0.069 RESID 144 (E): -3.801 -0.203 1.195 -0.622 0.431 -0.081 RESID 145 (S): -0.764 -0.278 1.131 0.700 0.082 -0.120 RESID 146 (Q): 0.642 -0.222 1.037 -0.370 -2.376 0.234 RESID 147 (I): 2.471 0.111 1.458 0.106 -2.173 0.089 RESID 148 (V): -0.005 -0.403 0.696 -0.044 -0.134 0.688 RESID 149 (Y): -0.765 -0.022 0.017 -0.927 -0.539 -0.632 RESID 150 (A): 3.318 -0.055 0.674 -0.142 -1.284 -0.243 RESID 151 (E): -5.939 -0.382 0.021 0.003 -0.722 -0.393 RESID 152 (R): 2.990 0.063 ----- -0.775 0.140 0.029 RESID 153 (P): ----- 0.030 0.748 -0.819 -1.121 ----- RESID 154 (L): 0.877 -0.173 0.267 -1.389 -1.444 0.295 RESID 155 (T): -3.070 -0.036 -0.864 -1.137 0.002 -0.552 RESID 156 (D): -3.040 0.134 ----- -1.258 0.349 -0.354 RESID 157 (N): ----- 0.126 0.124 -0.583 -0.211 ----- RESID 158 (H): 1.634 0.311 -0.635 -0.693 -0.145 0.593 RESID 159 (R): 0.386 -0.185 0.309 -0.670 -0.301 -0.443 RESID 160 (S): 2.384 -0.171 0.561 -0.822 -0.185 0.387 RESID 161 (L): -0.794 -0.290 1.304 0.206 -1.708 0.016 RESID 162 (A): -1.340 -0.008 2.446 -0.302 -0.258 0.197 RESID 163 (S): 1.709 -0.207 2.574 -0.463 -0.878 0.206 RESID 164 (Y): 2.570 -0.198 -0.287 1.983 0.127 0.049 RESID 165 (G): -1.573 ----- -0.983 -0.608 ----- 0.242 RESID 166 (L): -1.988 -0.275 -1.106 1.080 2.071 -1.272 RESID 167 (K): -3.126 0.178 -1.348 -1.555 1.953 0.620 RESID 168 (D): -4.977 -0.194 -0.002 0.191 1.297 -0.377 RESID 169 (G): 0.883 ----- 0.429 0.040 ----- 0.124 RESID 170 (D): 0.030 -0.051 -0.419 0.135 0.022 0.024 RESID 171 (V): -3.014 -0.127 1.717 -0.555 -1.418 -0.276 RESID 172 (V): -0.915 -0.377 -0.607 0.576 -0.289 -0.165 RESID 173 (I): 3.057 0.201 0.005 -0.771 -0.054 -0.325 RESID 174 (L): -0.245 0.385 0.239 -0.961 1.346 -0.122 RESID 175 (R): -2.132 0.062 -0.508 -0.508 0.894 -0.315 DATA CS_STAT_INFO N RMS: 2.448 ppm Count: 77 Average Difference: 0.182 +/- 2.457 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 84 Average Difference: 0.057 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 1.013 ppm Count: 78 Average Difference: -0.428 +/- 0.924 ppm DATA CS_STAT_INFO CA RMS: 0.769 ppm Count: 81 Average Difference: 0.236 +/- 0.736 ppm DATA CS_STAT_INFO CB RMS: 1.165 ppm Count: 77 Average Difference: 0.133 +/- 1.165 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 77 Average Difference: 0.112 +/- 0.471 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 175.524 -0.046 RESID 95 (H): CA 56.175 56.175 57.245 -1.070 RESID 95 (H): CB 30.684 30.684 30.025 0.659 RESID 96 (I): N 123.708 123.708 120.412 3.296 RESID 96 (I): HA 3.996 3.996 3.889 0.107 RESID 96 (I): C 176.138 176.138 174.647 1.491 RESID 96 (I): CA 60.581 60.581 61.646 -1.065 RESID 96 (I): CB 38.432 38.432 36.950 1.482 RESID 96 (I): H 8.059 8.059 7.998 0.061 RESID 97 (E): N 125.458 125.458 122.210 3.248 RESID 97 (E): HA 4.513 4.513 4.342 0.171 RESID 97 (E): C 177.116 177.116 176.819 0.297 RESID 97 (E): CA 56.439 56.439 56.878 -0.439 RESID 97 (E): CB 30.017 30.017 30.205 -0.188 RESID 97 (E): H 8.444 8.444 8.273 0.171 RESID 98 (G): N 110.618 110.618 110.418 0.200 RESID 98 (G): C 174.104 174.104 173.306 0.798 RESID 98 (G): CA 45.110 45.110 45.065 0.045 RESID 98 (G): H 8.382 8.382 8.490 -0.108 RESID 99 (R): N 120.507 120.507 122.858 -2.351 RESID 99 (R): HA 4.202 4.202 4.636 -0.434 RESID 99 (R): C 175.895 175.895 175.879 0.016 RESID 99 (R): CA 55.354 55.354 56.073 -0.719 RESID 99 (R): CB 30.396 30.396 29.976 0.420 RESID 99 (R): H 8.133 8.133 8.643 -0.510 RESID 100 (H): N 119.799 119.799 119.337 0.462 RESID 100 (H): HA 4.867 4.867 4.819 0.048 RESID 100 (H): C 174.942 174.942 172.797 2.145 RESID 100 (H): CA 55.327 55.327 55.261 0.066 RESID 100 (H): CB 31.634 31.634 31.475 0.159 RESID 100 (H): H 7.957 7.957 8.093 -0.136 RESID 101 (M): N 119.170 119.170 115.922 3.248 RESID 101 (M): HA 4.538 4.538 4.716 -0.178 RESID 101 (M): C 172.869 172.869 173.573 -0.704 RESID 101 (M): CA 54.364 54.364 54.191 0.173 RESID 101 (M): CB 35.740 35.740 36.814 -1.074 RESID 101 (M): H 8.809 8.809 9.206 -0.397 RESID 102 (L): N 125.664 125.664 122.948 2.716 RESID 102 (L): HA 4.917 4.917 5.425 -0.507 RESID 102 (L): C 176.723 176.723 174.455 2.268 RESID 102 (L): CA 53.679 53.679 53.756 -0.077 RESID 102 (L): CB 42.939 42.939 44.362 -1.423 RESID 102 (L): H 9.121 9.121 8.499 0.622 RESID 103 (L): N 125.678 125.678 127.310 -1.632 RESID 103 (L): HA 4.978 4.978 4.863 0.115 RESID 103 (L): C 176.426 176.426 176.042 0.384 RESID 103 (L): CA 52.540 52.540 53.481 -0.941 RESID 103 (L): CB 44.909 44.909 45.520 -0.611 RESID 103 (L): H 8.747 8.747 9.220 -0.473 RESID 104 (T): N 119.440 119.440 118.726 0.714 RESID 104 (T): HA 4.417 4.417 4.861 -0.444 RESID 104 (T): C 171.950 171.950 173.468 -1.518 RESID 104 (T): CA 62.365 62.365 62.237 0.128 RESID 104 (T): CB 69.608 69.608 69.915 -0.307 RESID 104 (T): H 8.416 8.416 9.006 -0.590 RESID 105 (V): N 127.426 127.426 125.882 1.544 RESID 105 (V): HA 4.559 4.559 4.664 -0.105 RESID 105 (V): C 174.685 174.685 173.535 1.150 RESID 105 (V): CA 60.031 60.031 61.111 -1.080 RESID 105 (V): CB 31.897 31.897 33.894 -1.997 RESID 105 (V): H 8.956 8.956 8.914 0.042 RESID 106 (Y): N 127.513 127.513 129.132 -1.619 RESID 106 (Y): HA 4.801 4.801 4.974 -0.173 RESID 106 (Y): C 174.460 174.460 174.030 0.430 RESID 106 (Y): CA 55.620 55.620 56.142 -0.522 RESID 106 (Y): CB 38.878 38.878 40.875 -1.997 RESID 106 (Y): H 8.693 8.693 9.347 -0.654 RESID 107 (C): N 124.214 124.214 127.499 -3.285 RESID 107 (C): HA 5.482 5.482 5.347 0.135 RESID 107 (C): C 174.009 174.009 173.421 0.588 RESID 107 (C): CA 56.129 56.129 56.638 -0.508 RESID 107 (C): CB 28.919 28.919 29.707 -0.788 RESID 107 (C): H 8.931 8.931 9.202 -0.271 RESID 108 (V): N 127.025 127.025 127.702 -0.677 RESID 108 (V): HA 4.487 4.487 4.550 -0.063 RESID 108 (V): C 176.608 176.608 174.390 2.218 RESID 108 (V): CA 61.041 61.041 61.232 -0.191 RESID 108 (V): CB 33.145 33.145 34.635 -1.490 RESID 108 (V): H 8.619 8.619 9.127 -0.508 RESID 109 (R): N 124.574 124.574 126.504 -1.930 RESID 109 (R): HA 4.353 4.353 4.729 -0.376 RESID 109 (R): C 178.919 178.919 176.533 2.386 RESID 109 (R): CA 56.248 56.248 55.021 1.227 RESID 109 (R): CB 31.000 31.000 33.803 -2.803 RESID 109 (R): H 8.626 8.626 8.824 -0.198 RESID 110 (R): N 121.981 121.981 121.963 0.018 RESID 110 (R): HA 3.975 3.975 4.155 -0.180 RESID 110 (R): C 176.883 176.883 175.888 0.995 RESID 110 (R): CA 58.415 58.415 58.514 -0.099 RESID 110 (R): CB 29.350 29.350 30.394 -1.044 RESID 110 (R): H 8.600 8.600 8.904 -0.304 RESID 111 (D): N 115.829 115.829 118.270 -2.441 RESID 111 (D): HA 4.328 4.328 4.631 -0.303 RESID 111 (D): C 176.670 176.670 175.634 1.036 RESID 111 (D): CA 53.132 53.132 53.935 -0.803 RESID 111 (D): CB 39.193 39.193 40.081 -0.888 RESID 111 (D): H 7.618 7.618 8.312 -0.694 RESID 112 (L): N 113.260 113.260 116.760 -3.500 RESID 112 (L): HA 3.784 3.784 4.174 -0.390 RESID 112 (L): C 177.162 177.162 176.553 0.609 RESID 112 (L): CA 56.737 56.737 55.406 1.331 RESID 112 (L): CB 38.223 38.223 40.037 -1.814 RESID 112 (L): H 8.031 8.031 7.517 0.514 RESID 113 (S): N 116.989 116.989 113.759 3.230 RESID 113 (S): HA 4.267 4.267 4.438 -0.171 RESID 113 (S): C 173.074 173.074 174.556 -1.482 RESID 113 (S): CA 58.927 58.927 58.490 0.437 RESID 113 (S): CB 63.590 63.590 62.788 0.802 RESID 113 (S): H 8.226 8.226 8.317 -0.091 RESID 114 (E): N 118.423 118.423 119.458 -1.035 RESID 114 (E): HA 5.445 5.445 4.454 0.991 RESID 114 (E): C 176.914 176.914 175.170 1.744 RESID 114 (E): CA 54.456 54.456 55.742 -1.286 RESID 114 (E): CB 33.419 33.419 30.824 2.595 RESID 114 (E): H 8.278 8.278 7.582 0.696 RESID 115 (V): N 120.536 120.536 121.408 -0.872 RESID 115 (V): HA 4.476 4.476 4.328 0.148 RESID 115 (V): C 173.316 173.316 173.328 -0.012 RESID 115 (V): CA 60.669 60.669 61.062 -0.393 RESID 115 (V): CB 35.186 35.186 35.983 -0.797 RESID 115 (V): H 8.591 8.591 8.500 0.091 RESID 116 (T): N 120.039 120.039 121.096 -1.057 RESID 116 (T): HA 5.472 5.472 5.147 0.325 RESID 116 (T): C 173.805 173.805 173.301 0.504 RESID 116 (T): CA 59.714 59.714 59.768 -0.054 RESID 116 (T): CB 70.772 70.772 69.681 1.091 RESID 116 (T): H 8.286 8.286 7.929 0.357 RESID 117 (F): N 121.867 121.867 122.750 -0.883 RESID 117 (F): HA 4.894 4.894 4.939 -0.045 RESID 117 (F): C 172.895 172.895 172.881 0.014 RESID 117 (F): CA 55.477 55.477 56.147 -0.669 RESID 117 (F): CB 40.117 40.117 41.172 -1.055 RESID 117 (F): H 8.370 8.370 8.684 -0.314 RESID 118 (S): N 114.737 114.737 115.322 -0.585 RESID 118 (S): HA 5.466 5.466 5.424 0.042 RESID 118 (S): C 173.624 173.624 173.329 0.295 RESID 118 (S): CA 56.619 56.619 57.709 -1.090 RESID 118 (S): CB 65.014 65.014 66.276 -1.262 RESID 118 (S): H 8.637 8.637 8.482 0.155 RESID 119 (L): N 123.080 123.080 123.174 -0.094 RESID 119 (L): HA 4.697 4.697 4.767 -0.070 RESID 119 (L): C 174.640 174.640 175.167 -0.527 RESID 119 (L): CA 53.535 53.535 54.275 -0.740 RESID 119 (L): CB 46.771 46.771 46.069 0.702 RESID 119 (L): H 9.007 9.007 9.213 -0.206 RESID 120 (Q): N 123.739 123.739 122.980 0.759 RESID 120 (Q): HA 5.006 5.006 5.168 -0.162 RESID 120 (Q): C 175.709 175.709 175.054 0.655 RESID 120 (Q): CA 54.483 54.483 55.494 -1.011 RESID 120 (Q): CB 29.297 29.297 29.608 -0.311 RESID 120 (Q): H 8.479 8.479 8.581 -0.102 RESID 121 (V): N 118.873 118.873 119.456 -0.583 RESID 121 (V): HA 4.382 4.382 4.357 0.025 RESID 121 (V): C 173.572 173.572 173.830 -0.258 RESID 121 (V): CA 58.134 58.134 59.066 -0.932 RESID 121 (V): CB 35.283 35.283 35.628 -0.345 RESID 121 (V): H 8.846 8.846 8.904 -0.058 RESID 122 (D): N 121.269 121.269 120.683 0.586 RESID 122 (D): HA 4.466 4.466 4.834 -0.368 RESID 122 (D): C 176.911 176.911 177.634 -0.723 RESID 122 (D): CA 52.878 52.878 53.099 -0.221 RESID 122 (D): CB 41.943 41.943 43.580 -1.637 RESID 122 (D): H 6.289 6.289 8.385 -2.096 RESID 123 (A): N 126.066 126.066 123.155 2.911 RESID 123 (A): HA 3.777 3.777 4.142 -0.365 RESID 123 (A): C 177.018 177.018 177.606 -0.588 RESID 123 (A): CA 54.607 54.607 54.723 -0.116 RESID 123 (A): CB 18.923 18.923 19.445 -0.522 RESID 123 (A): H 8.468 8.468 8.698 -0.230 RESID 124 (D): N 112.700 112.700 115.379 -2.679 RESID 124 (D): HA 4.662 4.662 4.550 0.112 RESID 124 (D): C 177.275 177.275 176.073 1.202 RESID 124 (D): CA 53.813 53.813 52.877 0.936 RESID 124 (D): CB 40.198 40.198 40.144 0.054 RESID 124 (D): H 8.342 8.342 8.287 0.055 RESID 125 (F): N 121.605 121.605 122.134 -0.529 RESID 125 (F): HA 4.511 4.511 4.286 0.225 RESID 125 (F): C 176.641 176.641 175.310 1.331 RESID 125 (F): CA 56.208 56.208 58.839 -2.631 RESID 125 (F): CB 38.709 38.709 40.208 -1.499 RESID 125 (F): H 7.806 7.806 7.376 0.430 RESID 126 (E): N 120.745 120.745 125.795 -5.050 RESID 126 (E): HA 4.217 4.217 4.263 -0.046 RESID 126 (E): C 179.341 179.341 177.683 1.658 RESID 126 (E): CA 55.994 55.994 56.591 -0.597 RESID 126 (E): CB 30.893 30.893 30.207 0.686 RESID 126 (E): H 8.452 8.452 8.313 0.139 RESID 127 (L): N 123.653 123.653 124.828 -1.175 RESID 127 (L): HA 4.004 4.004 4.240 -0.236 RESID 127 (L): C 179.438 179.438 178.610 0.828 RESID 127 (L): CA 58.474 58.474 58.594 -0.120 RESID 127 (L): CB 43.065 43.065 42.179 0.886 RESID 127 (L): H 8.395 8.395 8.096 0.299 RESID 128 (H): N 116.073 116.073 118.990 -2.917 RESID 128 (H): HA 4.001 4.001 4.283 -0.282 RESID 128 (H): C 177.697 177.697 176.978 0.719 RESID 128 (H): CA 59.863 59.863 60.788 -0.925 RESID 128 (H): CB 29.995 29.995 29.700 0.295 RESID 128 (H): H 8.911 8.911 8.818 0.093 RESID 129 (N): N 118.835 118.835 116.501 2.334 RESID 129 (N): HA 4.298 4.298 4.513 -0.215 RESID 129 (N): C 177.857 177.857 177.581 0.276 RESID 129 (N): CA 55.210 55.210 55.456 -0.246 RESID 129 (N): CB 38.223 38.223 37.580 0.643 RESID 129 (N): H 6.621 6.621 8.401 -1.780 RESID 130 (F): N 121.265 121.265 122.209 -0.944 RESID 130 (F): HA 4.265 4.265 4.528 -0.263 RESID 130 (F): C 177.165 177.165 176.878 0.287 RESID 130 (F): CA 61.025 61.025 61.519 -0.494 RESID 130 (F): CB 39.731 39.731 39.374 0.356 RESID 130 (F): H 7.787 7.787 8.920 -1.133 RESID 131 (R): N 119.461 119.461 118.467 0.994 RESID 131 (R): HA 3.468 3.468 3.771 -0.303 RESID 131 (R): C 178.925 178.925 178.041 0.884 RESID 131 (R): CA 59.998 59.998 59.050 0.948 RESID 131 (R): CB 30.125 30.125 29.470 0.655 RESID 131 (R): H 8.896 8.896 8.140 0.756 RESID 132 (A): N 121.581 121.581 123.100 -1.519 RESID 132 (A): HA 4.075 4.075 4.030 0.045 RESID 132 (A): C 180.711 180.711 179.232 1.479 RESID 132 (A): CA 54.921 54.921 54.528 0.393 RESID 132 (A): CB 17.632 17.632 18.548 -0.916 RESID 132 (A): H 7.396 7.396 7.355 0.041 RESID 133 (L): N 119.857 119.857 119.667 0.190 RESID 133 (L): HA 4.048 4.048 4.053 -0.005 RESID 133 (L): C 179.789 179.789 178.587 1.202 RESID 133 (L): CA 57.419 57.419 58.359 -0.940 RESID 133 (L): CB 42.038 42.038 41.622 0.416 RESID 133 (L): H 7.583 7.583 8.154 -0.571 RESID 134 (C): N 115.570 115.570 116.990 -1.420 RESID 134 (C): HA 3.823 3.823 4.132 -0.309 RESID 134 (C): C 178.409 178.409 176.805 1.604 RESID 134 (C): CA 64.044 64.044 63.728 0.316 RESID 134 (C): CB 26.908 26.908 26.702 0.206 RESID 134 (C): H 7.861 7.861 8.218 -0.357 RESID 135 (E): N 124.038 124.038 122.361 1.677 RESID 135 (E): HA 3.934 3.934 4.077 -0.143 RESID 135 (E): C 178.661 178.661 178.415 0.246 RESID 135 (E): CA 58.914 58.914 59.498 -0.584 RESID 135 (E): CB 29.255 29.255 29.583 -0.328 RESID 135 (E): H 7.791 7.791 7.726 0.065 RESID 136 (L): N 120.552 120.552 120.567 -0.015 RESID 136 (L): HA 3.857 3.857 3.967 -0.110 RESID 136 (L): C 179.347 179.347 178.838 0.509 RESID 136 (L): CA 57.596 57.596 57.824 -0.228 RESID 136 (L): CB 41.456 41.456 41.953 -0.497 RESID 136 (L): H 7.440 7.440 8.089 -0.649 RESID 137 (E): N 114.580 114.580 117.439 -2.859 RESID 137 (E): HA 3.811 3.811 3.895 -0.084 RESID 137 (E): C 177.943 177.943 178.075 -0.132 RESID 137 (E): CA 56.935 56.935 58.118 -1.183 RESID 137 (E): CB 29.097 29.097 29.124 -0.027 RESID 137 (E): H 7.363 7.363 7.736 -0.373 RESID 138 (S): N 110.577 110.577 112.370 -1.793 RESID 138 (S): HA 4.103 4.103 4.256 -0.153 RESID 138 (S): C 175.808 175.808 175.936 -0.128 RESID 138 (S): CA 59.314 59.314 58.556 0.758 RESID 138 (S): CB 66.341 66.341 64.634 1.707 RESID 138 (S): H 7.731 7.731 7.497 0.234 RESID 139 (G): N 112.370 112.370 111.530 0.840 RESID 139 (G): C 174.111 174.111 174.115 -0.004 RESID 139 (G): CA 45.527 45.527 45.685 -0.158 RESID 139 (G): H 7.997 7.997 8.078 -0.081 RESID 140 (I): N 123.665 123.665 115.703 7.962 RESID 140 (I): HA 4.147 4.147 4.711 -0.564 RESID 140 (I): CA 58.157 58.157 57.546 0.611 RESID 140 (I): CB 38.769 38.769 39.366 -0.597 RESID 140 (I): H 8.039 8.039 7.489 0.550 RESID 141 (P): HA 4.039 4.039 4.520 -0.481 RESID 141 (P): C 178.482 178.482 176.896 1.586 RESID 141 (P): CA 62.804 62.804 62.649 0.155 RESID 141 (P): CB 31.975 31.975 31.799 0.176 RESID 142 (A): N 128.827 128.827 129.374 -0.547 RESID 142 (A): HA 4.058 4.058 3.964 0.094 RESID 142 (A): C 180.067 180.067 179.080 0.987 RESID 142 (A): CA 53.983 53.983 54.864 -0.881 RESID 142 (A): CB 18.781 18.781 18.501 0.280 RESID 142 (A): H 9.166 9.166 8.584 0.582 RESID 143 (A): N 118.038 118.038 119.696 -1.658 RESID 143 (A): HA 4.079 4.079 4.084 -0.005 RESID 143 (A): C 178.775 178.775 178.369 0.406 RESID 143 (A): CA 54.036 54.036 54.058 -0.022 RESID 143 (A): CB 18.655 18.655 18.419 0.236 RESID 143 (A): H 8.494 8.494 8.461 0.033 RESID 144 (E): N 114.118 114.118 117.072 -2.954 RESID 144 (E): HA 4.397 4.397 4.538 -0.141 RESID 144 (E): C 176.061 176.061 175.285 0.776 RESID 144 (E): CA 54.972 54.972 55.615 -0.643 RESID 144 (E): CB 30.716 30.716 30.123 0.593 RESID 144 (E): H 7.722 7.722 7.873 -0.151 RESID 145 (S): N 113.079 113.079 113.982 -0.903 RESID 145 (S): HA 4.591 4.591 5.086 -0.495 RESID 145 (S): C 173.880 173.880 173.355 0.525 RESID 145 (S): CA 57.641 57.641 56.644 0.997 RESID 145 (S): CB 64.948 64.948 66.284 -1.336 RESID 145 (S): H 7.335 7.335 7.590 -0.255 RESID 146 (Q): N 121.084 121.084 119.039 2.045 RESID 146 (Q): HA 4.507 4.507 4.754 -0.247 RESID 146 (Q): C 174.580 174.580 173.585 0.995 RESID 146 (Q): CA 54.282 54.282 54.771 -0.489 RESID 146 (Q): CB 31.119 31.119 33.270 -2.151 RESID 146 (Q): H 8.729 8.729 8.996 -0.267 RESID 147 (I): N 125.168 125.168 122.930 2.238 RESID 147 (I): HA 4.896 4.896 5.107 -0.211 RESID 147 (I): C 175.032 175.032 173.676 1.356 RESID 147 (I): CA 59.471 59.471 59.199 0.272 RESID 147 (I): CB 38.420 38.420 41.189 -2.769 RESID 147 (I): H 8.883 8.883 8.682 0.201 RESID 148 (V): N 128.681 128.681 124.087 4.594 RESID 148 (V): HA 4.450 4.450 5.126 -0.676 RESID 148 (V): C 174.563 174.563 172.910 1.653 RESID 148 (V): CA 60.788 60.788 59.675 1.113 RESID 148 (V): CB 34.290 34.290 35.535 -1.246 RESID 148 (V): H 9.540 9.540 9.165 0.375 RESID 149 (Y): N 126.782 126.782 125.213 1.569 RESID 149 (Y): HA 4.954 4.954 4.995 -0.041 RESID 149 (Y): C 174.821 174.821 175.090 -0.269 RESID 149 (Y): CA 55.326 55.326 56.470 -1.144 RESID 149 (Y): CB 41.734 41.734 41.953 -0.219 RESID 149 (Y): H 8.531 8.531 8.985 -0.454 RESID 150 (A): N 133.938 133.938 131.360 2.578 RESID 150 (A): HA 3.566 3.566 3.694 -0.128 RESID 150 (A): C 176.721 176.721 175.813 0.908 RESID 150 (A): CA 52.615 52.615 52.790 -0.175 RESID 150 (A): CB 15.629 15.629 17.214 -1.585 RESID 150 (A): H 8.859 8.859 9.153 -0.294 RESID 151 (E): N 106.551 106.551 112.224 -5.673 RESID 151 (E): HA 3.427 3.427 3.803 -0.376 RESID 151 (E): C 175.774 175.774 175.857 -0.083 RESID 151 (E): CA 57.574 57.574 57.565 0.010 RESID 151 (E): CB 27.549 27.549 28.039 -0.490 RESID 151 (E): H 8.234 8.234 8.557 -0.323 RESID 152 (R): N 122.088 122.088 118.279 3.809 RESID 152 (R): HA 4.861 4.861 4.869 -0.008 RESID 152 (R): CA 52.541 52.541 52.973 -0.432 RESID 152 (R): CB 31.736 31.736 32.305 -0.569 RESID 152 (R): H 7.940 7.940 7.831 0.109 RESID 153 (P): HA 4.828 4.828 4.673 0.155 RESID 153 (P): C 177.060 177.060 176.263 0.797 RESID 153 (P): CA 61.661 61.661 62.644 -0.983 RESID 153 (P): CB 31.416 31.416 32.558 -1.142 RESID 154 (L): N 125.156 125.156 124.579 0.577 RESID 154 (L): HA 4.281 4.281 4.476 -0.195 RESID 154 (L): C 177.761 177.761 176.734 1.027 RESID 154 (L): CA 53.544 53.544 54.130 -0.586 RESID 154 (L): CB 39.677 39.677 40.937 -1.260 RESID 154 (L): H 8.886 8.886 8.192 0.694 RESID 155 (T): N 111.734 111.734 114.234 -2.500 RESID 155 (T): HA 4.334 4.334 4.508 -0.174 RESID 155 (T): C 174.355 174.355 175.473 -1.118 RESID 155 (T): CA 61.826 61.826 62.447 -0.621 RESID 155 (T): CB 69.814 69.814 70.215 -0.401 RESID 155 (T): H 8.000 8.000 8.418 -0.418 RESID 156 (D): N 121.645 121.645 125.717 -4.072 RESID 156 (D): HA 4.881 4.881 4.718 0.163 RESID 156 (D): CA 52.666 52.666 54.988 -2.322 RESID 156 (D): CB 40.535 40.535 40.809 -0.274 RESID 156 (D): H 7.662 7.662 8.091 -0.429 RESID 157 (N): HA 4.585 4.585 4.497 0.088 RESID 157 (N): C 176.048 176.048 174.936 1.112 RESID 157 (N): CA 54.889 54.889 54.364 0.525 RESID 157 (N): CB 38.879 38.879 38.272 0.607 RESID 158 (H): N 116.116 116.116 117.576 -1.460 RESID 158 (H): HA 4.910 4.910 4.679 0.231 RESID 158 (H): C 174.432 174.432 175.003 -0.571 RESID 158 (H): CA 55.464 55.464 56.743 -1.279 RESID 158 (H): CB 28.919 28.919 29.227 -0.308 RESID 158 (H): H 8.422 8.422 8.030 0.392 RESID 159 (R): N 120.591 120.591 119.717 0.874 RESID 159 (R): HA 4.292 4.292 4.687 -0.395 RESID 159 (R): C 176.068 176.068 174.816 1.252 RESID 159 (R): CA 54.829 54.829 54.682 0.147 RESID 159 (R): CB 31.660 31.660 33.822 -2.162 RESID 159 (R): H 7.092 7.092 7.553 -0.461 RESID 160 (S): N 118.074 118.074 116.585 1.489 RESID 160 (S): HA 4.947 4.947 5.111 -0.164 RESID 160 (S): C 176.459 176.459 176.349 0.110 RESID 160 (S): CA 56.232 56.232 56.932 -0.700 RESID 160 (S): CB 65.085 65.085 65.056 0.029 RESID 160 (S): H 8.658 8.658 8.610 0.048 RESID 161 (L): N 119.816 119.816 121.605 -1.789 RESID 161 (L): HA 3.948 3.948 4.118 -0.170 RESID 161 (L): C 180.140 180.140 178.543 1.597 RESID 161 (L): CA 58.003 58.003 57.854 0.149 RESID 161 (L): CB 39.545 39.545 41.159 -1.614 RESID 161 (L): H 8.404 8.404 8.411 -0.007 RESID 162 (A): N 119.775 119.775 120.690 -0.915 RESID 162 (A): HA 4.034 4.034 4.022 0.012 RESID 162 (A): C 182.331 182.331 180.044 2.287 RESID 162 (A): CA 54.506 54.506 54.998 -0.492 RESID 162 (A): CB 17.924 17.924 17.995 -0.071 RESID 162 (A): H 8.637 8.637 8.155 0.482 RESID 163 (S): N 116.587 116.587 114.600 1.987 RESID 163 (S): HA 4.076 4.076 4.238 -0.162 RESID 163 (S): C 177.404 177.404 175.634 1.770 RESID 163 (S): CA 60.665 60.665 60.264 0.401 RESID 163 (S): CB 62.215 62.215 62.954 -0.739 RESID 163 (S): H 8.140 8.140 7.785 0.355 RESID 164 (Y): N 120.891 120.891 118.874 2.017 RESID 164 (Y): HA 4.465 4.465 4.548 -0.083 RESID 164 (Y): C 175.911 175.911 176.374 -0.463 RESID 164 (Y): CA 59.970 59.970 58.371 1.599 RESID 164 (Y): CB 39.150 39.150 39.258 -0.108 RESID 164 (Y): H 7.635 7.635 7.648 -0.013 RESID 165 (G): N 106.365 106.365 107.839 -1.474 RESID 165 (G): C 173.834 173.834 174.678 -0.844 RESID 165 (G): CA 44.773 44.773 45.279 -0.506 RESID 165 (G): H 7.868 7.868 7.717 0.151 RESID 166 (L): N 119.882 119.882 121.062 -1.180 RESID 166 (L): HA 3.905 3.905 4.088 -0.183 RESID 166 (L): C 175.688 175.688 176.968 -1.280 RESID 166 (L): CA 55.780 55.780 55.087 0.693 RESID 166 (L): CB 42.281 42.281 40.447 1.834 RESID 166 (L): H 6.595 6.595 7.858 -1.263 RESID 167 (K): N 119.566 119.566 123.611 -4.045 RESID 167 (K): HA 4.447 4.447 4.449 -0.002 RESID 167 (K): C 174.800 174.800 175.966 -1.166 RESID 167 (K): CA 53.843 53.843 54.024 -0.181 RESID 167 (K): CB 35.493 35.493 33.793 1.700 RESID 167 (K): H 8.570 8.570 8.181 0.389 RESID 168 (D): N 116.485 116.485 119.677 -3.192 RESID 168 (D): HA 4.140 4.140 4.431 -0.291 RESID 168 (D): C 177.544 177.544 177.518 0.026 RESID 168 (D): CA 56.207 56.207 55.309 0.898 RESID 168 (D): CB 42.007 42.007 39.940 2.067 RESID 168 (D): H 8.054 8.054 8.356 -0.302 RESID 169 (G): N 114.942 114.942 113.457 1.485 RESID 169 (G): C 175.186 175.186 174.715 0.471 RESID 169 (G): CA 44.889 44.889 44.813 0.076 RESID 169 (G): H 9.146 9.146 8.868 0.278 RESID 170 (D): N 122.110 122.110 123.247 -1.137 RESID 170 (D): HA 4.731 4.731 4.729 0.002 RESID 170 (D): C 174.550 174.550 175.346 -0.796 RESID 170 (D): CA 54.913 54.913 55.764 -0.851 RESID 170 (D): CB 42.308 42.308 42.256 0.052 RESID 170 (D): H 8.001 8.001 8.096 -0.095 RESID 171 (V): N 117.379 117.379 121.453 -4.074 RESID 171 (V): HA 5.072 5.072 4.691 0.381 RESID 171 (V): C 176.316 176.316 175.410 0.906 RESID 171 (V): CA 59.735 59.735 61.539 -1.804 RESID 171 (V): CB 34.001 34.001 33.139 0.862 RESID 171 (V): H 7.962 7.962 8.340 -0.378 RESID 172 (V): N 122.434 122.434 127.050 -4.616 RESID 172 (V): HA 4.660 4.660 4.539 0.121 RESID 172 (V): C 173.454 173.454 174.723 -1.269 RESID 172 (V): CA 59.462 59.462 61.206 -1.744 RESID 172 (V): CB 34.809 34.809 34.031 0.778 RESID 172 (V): H 8.931 8.931 9.109 -0.178 RESID 173 (I): N 124.245 124.245 125.444 -1.199 RESID 173 (I): HA 5.041 5.041 4.860 0.181 RESID 173 (I): C 174.643 174.643 174.287 0.356 RESID 173 (I): CA 59.098 59.098 60.079 -0.981 RESID 173 (I): CB 39.799 39.799 40.386 -0.587 RESID 173 (I): H 8.647 8.647 9.141 -0.494 RESID 174 (L): N 129.949 129.949 128.143 1.806 RESID 174 (L): HA 5.218 5.218 5.224 -0.006 RESID 174 (L): C 175.100 175.100 174.670 0.430 RESID 174 (L): CA 53.187 53.187 53.198 -0.011 RESID 174 (L): CB 45.157 45.157 46.026 -0.869 RESID 174 (L): H 8.906 8.906 9.261 -0.355 RESID 175 (R): N 124.110 124.110 123.586 0.524 RESID 175 (R): HA 5.037 5.037 5.094 -0.057 RESID 175 (R): C 174.849 174.849 174.672 0.177 RESID 175 (R): CA 54.087 54.087 54.861 -0.773 RESID 175 (R): CB 32.882 32.882 33.549 -0.667 RESID 175 (R): H 8.995 8.995 9.271 -0.276 N HA C CA CB H RESID 96 (I): 3.296 0.107 1.491 -1.065 1.482 0.061 RESID 97 (E): 3.248 0.171 0.297 -0.439 -0.188 0.171 RESID 98 (G): 0.200 ----- 0.798 0.045 ----- -0.108 RESID 99 (R): -2.351 -0.434 0.016 -0.719 0.420 -0.510 RESID 100 (H): 0.462 0.048 2.145 0.066 0.159 -0.136 RESID 101 (M): 3.248 -0.178 -0.704 0.173 -1.074 -0.397 RESID 102 (L): 2.716 -0.507 2.268 -0.077 -1.423 0.622 RESID 103 (L): -1.632 0.115 0.384 -0.941 -0.611 -0.473 RESID 104 (T): 0.714 -0.444 -1.518 0.128 -0.307 -0.590 RESID 105 (V): 1.544 -0.105 1.150 -1.080 -1.997 0.042 RESID 106 (Y): -1.619 -0.173 0.430 -0.522 -1.997 -0.654 RESID 107 (C): -3.285 0.135 0.588 -0.508 -0.788 -0.271 RESID 108 (V): -0.677 -0.063 2.218 -0.191 -1.490 -0.508 RESID 109 (R): -1.930 -0.376 2.386 1.227 -2.803 -0.198 RESID 110 (R): 0.018 -0.180 0.995 -0.099 -1.044 -0.304 RESID 111 (D): -2.441 -0.303 1.036 -0.803 -0.888 -0.694 RESID 112 (L): -3.500 -0.390 0.609 1.331 -1.814 0.514 RESID 113 (S): 3.230 -0.171 -1.482 0.437 0.802 -0.091 RESID 114 (E): -1.035 0.991 1.744 -1.286 2.595 0.696 RESID 115 (V): -0.872 0.148 -0.012 -0.393 -0.797 0.091 RESID 116 (T): -1.057 0.325 0.504 -0.054 1.091 0.357 RESID 117 (F): -0.883 -0.045 0.014 -0.669 -1.055 -0.314 RESID 118 (S): -0.585 0.042 0.295 -1.090 -1.262 0.155 RESID 119 (L): -0.094 -0.070 -0.527 -0.740 0.702 -0.206 RESID 120 (Q): 0.759 -0.162 0.655 -1.011 -0.311 -0.102 RESID 121 (V): -0.583 0.025 -0.258 -0.932 -0.345 -0.058 RESID 122 (D): 0.586 -0.368 -0.723 -0.221 -1.637 -2.096 RESID 123 (A): 2.911 -0.365 -0.588 -0.116 -0.522 -0.230 RESID 124 (D): -2.679 0.112 1.202 0.936 0.054 0.055 RESID 125 (F): -0.529 0.225 1.331 -2.631 -1.499 0.430 RESID 126 (E): -5.050 -0.046 1.658 -0.597 0.686 0.139 RESID 127 (L): -1.175 -0.236 0.828 -0.120 0.886 0.299 RESID 128 (H): -2.917 -0.282 0.719 -0.925 0.295 0.093 RESID 129 (N): 2.334 -0.215 0.276 -0.246 0.643 -1.780 RESID 130 (F): -0.944 -0.263 0.287 -0.494 0.356 -1.133 RESID 131 (R): 0.994 -0.303 0.884 0.948 0.655 0.756 RESID 132 (A): -1.519 0.045 1.479 0.393 -0.916 0.041 RESID 133 (L): 0.190 -0.005 1.202 -0.940 0.416 -0.571 RESID 134 (C): -1.420 -0.309 1.604 0.316 0.206 -0.357 RESID 135 (E): 1.677 -0.143 0.246 -0.584 -0.328 0.065 RESID 136 (L): -0.015 -0.110 0.509 -0.228 -0.497 -0.649 RESID 137 (E): -2.859 -0.084 -0.132 -1.183 -0.027 -0.373 RESID 138 (S): -1.793 -0.153 -0.128 0.758 1.707 0.234 RESID 139 (G): 0.840 ----- -0.004 -0.158 ----- -0.081 RESID 140 (I): 7.962 -0.564 ----- 0.611 -0.597 0.550 RESID 141 (P): ----- -0.481 1.586 0.155 0.176 ----- RESID 142 (A): -0.547 0.094 0.987 -0.881 0.280 0.582 RESID 143 (A): -1.658 -0.005 0.406 -0.022 0.236 0.033 RESID 144 (E): -2.954 -0.141 0.776 -0.643 0.593 -0.151 RESID 145 (S): -0.903 -0.495 0.525 0.997 -1.336 -0.255 RESID 146 (Q): 2.045 -0.247 0.995 -0.489 -2.151 -0.267 RESID 147 (I): 2.238 -0.211 1.356 0.272 -2.769 0.201 RESID 148 (V): 4.594 -0.676 1.653 1.113 -1.246 0.375 RESID 149 (Y): 1.569 -0.041 -0.269 -1.144 -0.219 -0.454 RESID 150 (A): 2.578 -0.128 0.908 -0.175 -1.585 -0.294 RESID 151 (E): -5.673 -0.376 -0.083 0.010 -0.490 -0.323 RESID 152 (R): 3.809 -0.008 ----- -0.432 -0.569 0.109 RESID 153 (P): ----- 0.155 0.797 -0.983 -1.142 ----- RESID 154 (L): 0.577 -0.195 1.027 -0.586 -1.260 0.694 RESID 155 (T): -2.500 -0.174 -1.118 -0.621 -0.401 -0.418 RESID 156 (D): -4.072 0.163 ----- -2.322 -0.274 -0.429 RESID 157 (N): ----- 0.088 1.112 0.525 0.607 ----- RESID 158 (H): -1.460 0.231 -0.571 -1.279 -0.308 0.392 RESID 159 (R): 0.874 -0.395 1.252 0.147 -2.162 -0.461 RESID 160 (S): 1.489 -0.164 0.110 -0.700 0.029 0.048 RESID 161 (L): -1.789 -0.170 1.597 0.149 -1.614 -0.007 RESID 162 (A): -0.915 0.012 2.287 -0.492 -0.071 0.482 RESID 163 (S): 1.987 -0.162 1.770 0.401 -0.739 0.355 RESID 164 (Y): 2.017 -0.083 -0.463 1.599 -0.108 -0.013 RESID 165 (G): -1.474 ----- -0.844 -0.506 ----- 0.151 RESID 166 (L): -1.180 -0.183 -1.280 0.693 1.834 -1.263 RESID 167 (K): -4.045 -0.002 -1.166 -0.181 1.700 0.389 RESID 168 (D): -3.192 -0.291 0.026 0.898 2.067 -0.302 RESID 169 (G): 1.485 ----- 0.471 0.076 ----- 0.278 RESID 170 (D): -1.137 0.002 -0.796 -0.851 0.052 -0.095 RESID 171 (V): -4.074 0.381 0.906 -1.804 0.862 -0.378 RESID 172 (V): -4.616 0.121 -1.269 -1.744 0.778 -0.178 RESID 173 (I): -1.199 0.181 0.356 -0.981 -0.587 -0.494 RESID 174 (L): 1.806 -0.006 0.430 -0.011 -0.869 -0.355 RESID 175 (R): 0.524 -0.057 0.177 -0.773 -0.667 -0.276 DATA CS_STAT_INFO N RMS: 2.442 ppm Count: 77 Average Difference: 0.290 +/- 2.440 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 84 Average Difference: 0.078 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 78 Average Difference: -0.510 +/- 0.938 ppm DATA CS_STAT_INFO CA RMS: 0.845 ppm Count: 81 Average Difference: 0.313 +/- 0.790 ppm DATA CS_STAT_INFO CB RMS: 1.136 ppm Count: 77 Average Difference: 0.308 +/- 1.100 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 77 Average Difference: 0.128 +/- 0.500 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 174.113 1.365 RESID 95 (H): CA 56.175 56.175 55.807 0.368 RESID 95 (H): CB 30.684 30.684 32.415 -1.731 RESID 96 (I): N 123.708 123.708 118.647 5.061 RESID 96 (I): HA 3.996 3.996 4.489 -0.493 RESID 96 (I): C 176.138 176.138 175.062 1.076 RESID 96 (I): CA 60.581 60.581 60.517 0.065 RESID 96 (I): CB 38.432 38.432 40.709 -2.277 RESID 96 (I): H 8.059 8.059 8.087 -0.028 RESID 97 (E): N 125.458 125.458 122.005 3.453 RESID 97 (E): HA 4.513 4.513 4.489 0.024 RESID 97 (E): C 177.116 177.116 177.233 -0.117 RESID 97 (E): CA 56.439 56.439 56.363 0.076 RESID 97 (E): CB 30.017 30.017 30.417 -0.400 RESID 97 (E): H 8.444 8.444 8.840 -0.396 RESID 98 (G): N 110.618 110.618 108.647 1.971 RESID 98 (G): C 174.104 174.104 173.754 0.350 RESID 98 (G): CA 45.110 45.110 44.614 0.496 RESID 98 (G): H 8.382 8.382 8.164 0.218 RESID 99 (R): N 120.507 120.507 115.993 4.514 RESID 99 (R): HA 4.202 4.202 3.931 0.271 RESID 99 (R): C 175.895 175.895 174.886 1.009 RESID 99 (R): CA 55.354 55.354 56.857 -1.503 RESID 99 (R): CB 30.396 30.396 28.650 1.746 RESID 99 (R): H 8.133 8.133 8.359 -0.226 RESID 100 (H): N 119.799 119.799 112.269 7.530 RESID 100 (H): HA 4.867 4.867 5.016 -0.149 RESID 100 (H): C 174.942 174.942 174.964 -0.022 RESID 100 (H): CA 55.327 55.327 54.304 1.023 RESID 100 (H): CB 31.634 31.634 31.218 0.416 RESID 100 (H): H 7.957 7.957 7.193 0.764 RESID 101 (M): N 119.170 119.170 115.722 3.448 RESID 101 (M): HA 4.538 4.538 4.837 -0.299 RESID 101 (M): C 172.869 172.869 173.589 -0.720 RESID 101 (M): CA 54.364 54.364 54.141 0.223 RESID 101 (M): CB 35.740 35.740 35.979 -0.239 RESID 101 (M): H 8.809 8.809 9.224 -0.415 RESID 102 (L): N 125.664 125.664 121.245 4.419 RESID 102 (L): HA 4.917 4.917 5.375 -0.458 RESID 102 (L): C 176.723 176.723 174.443 2.280 RESID 102 (L): CA 53.679 53.679 53.922 -0.243 RESID 102 (L): CB 42.939 42.939 45.060 -2.122 RESID 102 (L): H 9.121 9.121 8.422 0.699 RESID 103 (L): N 125.678 125.678 126.170 -0.492 RESID 103 (L): HA 4.978 4.978 5.142 -0.164 RESID 103 (L): C 176.426 176.426 175.809 0.617 RESID 103 (L): CA 52.540 52.540 53.279 -0.739 RESID 103 (L): CB 44.909 44.909 46.577 -1.668 RESID 103 (L): H 8.747 8.747 9.270 -0.523 RESID 104 (T): N 119.440 119.440 117.517 1.923 RESID 104 (T): HA 4.417 4.417 4.863 -0.446 RESID 104 (T): C 171.950 171.950 173.257 -1.307 RESID 104 (T): CA 62.365 62.365 62.107 0.258 RESID 104 (T): CB 69.608 69.608 70.406 -0.798 RESID 104 (T): H 8.416 8.416 8.911 -0.495 RESID 105 (V): N 127.426 127.426 124.570 2.856 RESID 105 (V): HA 4.559 4.559 4.501 0.058 RESID 105 (V): C 174.685 174.685 173.704 0.981 RESID 105 (V): CA 60.031 60.031 61.132 -1.101 RESID 105 (V): CB 31.897 31.897 33.710 -1.813 RESID 105 (V): H 8.956 8.956 8.960 -0.004 RESID 106 (Y): N 127.513 127.513 129.543 -2.030 RESID 106 (Y): HA 4.801 4.801 4.976 -0.175 RESID 106 (Y): C 174.460 174.460 173.893 0.567 RESID 106 (Y): CA 55.620 55.620 54.848 0.772 RESID 106 (Y): CB 38.878 38.878 39.950 -1.072 RESID 106 (Y): H 8.693 8.693 9.268 -0.575 RESID 107 (C): N 124.214 124.214 128.229 -4.015 RESID 107 (C): HA 5.482 5.482 5.017 0.465 RESID 107 (C): C 174.009 174.009 172.782 1.227 RESID 107 (C): CA 56.129 56.129 56.459 -0.330 RESID 107 (C): CB 28.919 28.919 29.644 -0.725 RESID 107 (C): H 8.931 8.931 9.293 -0.362 RESID 108 (V): N 127.025 127.025 128.616 -1.591 RESID 108 (V): HA 4.487 4.487 4.234 0.253 RESID 108 (V): C 176.608 176.608 174.174 2.434 RESID 108 (V): CA 61.041 61.041 61.065 -0.024 RESID 108 (V): CB 33.145 33.145 33.988 -0.843 RESID 108 (V): H 8.619 8.619 8.990 -0.371 RESID 109 (R): N 124.574 124.574 126.318 -1.744 RESID 109 (R): HA 4.353 4.353 5.070 -0.717 RESID 109 (R): C 178.919 178.919 177.483 1.436 RESID 109 (R): CA 56.248 56.248 54.563 1.685 RESID 109 (R): CB 31.000 31.000 32.850 -1.850 RESID 109 (R): H 8.626 8.626 8.734 -0.108 RESID 110 (R): N 121.981 121.981 121.860 0.121 RESID 110 (R): HA 3.975 3.975 4.127 -0.152 RESID 110 (R): C 176.883 176.883 176.995 -0.112 RESID 110 (R): CA 58.415 58.415 58.878 -0.463 RESID 110 (R): CB 29.350 29.350 30.070 -0.720 RESID 110 (R): H 8.600 8.600 8.283 0.317 RESID 111 (D): N 115.829 115.829 118.305 -2.476 RESID 111 (D): HA 4.328 4.328 4.630 -0.302 RESID 111 (D): C 176.670 176.670 175.982 0.688 RESID 111 (D): CA 53.132 53.132 53.389 -0.257 RESID 111 (D): CB 39.193 39.193 40.197 -1.004 RESID 111 (D): H 7.618 7.618 7.972 -0.354 RESID 112 (L): N 113.260 113.260 116.806 -3.546 RESID 112 (L): HA 3.784 3.784 4.011 -0.227 RESID 112 (L): C 177.162 177.162 176.271 0.891 RESID 112 (L): CA 56.737 56.737 55.841 0.896 RESID 112 (L): CB 38.223 38.223 39.861 -1.638 RESID 112 (L): H 8.031 8.031 7.635 0.396 RESID 113 (S): N 116.989 116.989 113.436 3.553 RESID 113 (S): HA 4.267 4.267 4.516 -0.249 RESID 113 (S): C 173.074 173.074 174.247 -1.173 RESID 113 (S): CA 58.927 58.927 58.049 0.878 RESID 113 (S): CB 63.590 63.590 63.061 0.529 RESID 113 (S): H 8.226 8.226 8.168 0.058 RESID 114 (E): N 118.423 118.423 119.117 -0.694 RESID 114 (E): HA 5.445 5.445 4.488 0.957 RESID 114 (E): C 176.914 176.914 175.135 1.779 RESID 114 (E): CA 54.456 54.456 55.676 -1.220 RESID 114 (E): CB 33.419 33.419 30.680 2.739 RESID 114 (E): H 8.278 8.278 7.714 0.564 RESID 115 (V): N 120.536 120.536 122.342 -1.806 RESID 115 (V): HA 4.476 4.476 4.573 -0.097 RESID 115 (V): C 173.316 173.316 173.876 -0.560 RESID 115 (V): CA 60.669 60.669 60.859 -0.190 RESID 115 (V): CB 35.186 35.186 35.973 -0.787 RESID 115 (V): H 8.591 8.591 9.001 -0.410 RESID 116 (T): N 120.039 120.039 121.239 -1.200 RESID 116 (T): HA 5.472 5.472 5.545 -0.073 RESID 116 (T): C 173.805 173.805 173.688 0.117 RESID 116 (T): CA 59.714 59.714 59.393 0.321 RESID 116 (T): CB 70.772 70.772 69.893 0.879 RESID 116 (T): H 8.286 8.286 8.221 0.065 RESID 117 (F): N 121.867 121.867 123.074 -1.207 RESID 117 (F): HA 4.894 4.894 5.058 -0.164 RESID 117 (F): C 172.895 172.895 172.999 -0.104 RESID 117 (F): CA 55.477 55.477 56.245 -0.767 RESID 117 (F): CB 40.117 40.117 41.357 -1.240 RESID 117 (F): H 8.370 8.370 8.743 -0.373 RESID 118 (S): N 114.737 114.737 115.575 -0.838 RESID 118 (S): HA 5.466 5.466 5.377 0.089 RESID 118 (S): C 173.624 173.624 173.263 0.361 RESID 118 (S): CA 56.619 56.619 57.448 -0.829 RESID 118 (S): CB 65.014 65.014 65.701 -0.687 RESID 118 (S): H 8.637 8.637 8.491 0.146 RESID 119 (L): N 123.080 123.080 123.714 -0.634 RESID 119 (L): HA 4.697 4.697 4.787 -0.090 RESID 119 (L): C 174.640 174.640 175.188 -0.548 RESID 119 (L): CA 53.535 53.535 54.033 -0.498 RESID 119 (L): CB 46.771 46.771 46.329 0.442 RESID 119 (L): H 9.007 9.007 9.328 -0.321 RESID 120 (Q): N 123.739 123.739 122.009 1.730 RESID 120 (Q): HA 5.006 5.006 5.192 -0.186 RESID 120 (Q): C 175.709 175.709 175.072 0.637 RESID 120 (Q): CA 54.483 54.483 55.273 -0.790 RESID 120 (Q): CB 29.297 29.297 29.656 -0.359 RESID 120 (Q): H 8.479 8.479 8.538 -0.059 RESID 121 (V): N 118.873 118.873 116.935 1.938 RESID 121 (V): HA 4.382 4.382 4.062 0.320 RESID 121 (V): C 173.572 173.572 173.704 -0.132 RESID 121 (V): CA 58.134 58.134 58.625 -0.491 RESID 121 (V): CB 35.283 35.283 35.322 -0.039 RESID 121 (V): H 8.846 8.846 8.668 0.178 RESID 122 (D): N 121.269 121.269 121.479 -0.210 RESID 122 (D): HA 4.466 4.466 4.692 -0.226 RESID 122 (D): C 176.911 176.911 177.221 -0.310 RESID 122 (D): CA 52.878 52.878 54.906 -2.028 RESID 122 (D): CB 41.943 41.943 42.858 -0.915 RESID 122 (D): H 6.289 6.289 7.928 -1.639 RESID 123 (A): N 126.066 126.066 124.839 1.227 RESID 123 (A): HA 3.777 3.777 4.105 -0.328 RESID 123 (A): C 177.018 177.018 177.774 -0.756 RESID 123 (A): CA 54.607 54.607 54.772 -0.165 RESID 123 (A): CB 18.923 18.923 19.265 -0.342 RESID 123 (A): H 8.468 8.468 8.627 -0.159 RESID 124 (D): N 112.700 112.700 115.751 -3.051 RESID 124 (D): HA 4.662 4.662 4.771 -0.109 RESID 124 (D): C 177.275 177.275 175.591 1.684 RESID 124 (D): CA 53.813 53.813 52.693 1.120 RESID 124 (D): CB 40.198 40.198 40.952 -0.754 RESID 124 (D): H 8.342 8.342 7.938 0.404 RESID 125 (F): N 121.605 121.605 122.103 -0.498 RESID 125 (F): HA 4.511 4.511 4.353 0.158 RESID 125 (F): C 176.641 176.641 175.032 1.609 RESID 125 (F): CA 56.208 56.208 58.008 -1.800 RESID 125 (F): CB 38.709 38.709 40.269 -1.560 RESID 125 (F): H 7.806 7.806 7.437 0.369 RESID 126 (E): N 120.745 120.745 125.712 -4.967 RESID 126 (E): HA 4.217 4.217 4.428 -0.211 RESID 126 (E): C 179.341 179.341 177.496 1.845 RESID 126 (E): CA 55.994 55.994 55.887 0.107 RESID 126 (E): CB 30.893 30.893 30.205 0.688 RESID 126 (E): H 8.452 8.452 8.405 0.047 RESID 127 (L): N 123.653 123.653 123.436 0.217 RESID 127 (L): HA 4.004 4.004 4.138 -0.134 RESID 127 (L): C 179.438 179.438 178.154 1.284 RESID 127 (L): CA 58.474 58.474 58.227 0.247 RESID 127 (L): CB 43.065 43.065 41.984 1.081 RESID 127 (L): H 8.395 8.395 8.730 -0.335 RESID 128 (H): N 116.073 116.073 119.142 -3.069 RESID 128 (H): HA 4.001 4.001 4.115 -0.114 RESID 128 (H): C 177.697 177.697 177.356 0.341 RESID 128 (H): CA 59.863 59.863 60.429 -0.566 RESID 128 (H): CB 29.995 29.995 29.592 0.403 RESID 128 (H): H 8.911 8.911 7.790 1.121 RESID 129 (N): N 118.835 118.835 117.495 1.340 RESID 129 (N): HA 4.298 4.298 4.343 -0.045 RESID 129 (N): C 177.857 177.857 177.338 0.519 RESID 129 (N): CA 55.210 55.210 55.426 -0.216 RESID 129 (N): CB 38.223 38.223 37.157 1.066 RESID 129 (N): H 6.621 6.621 8.177 -1.556 RESID 130 (F): N 121.265 121.265 121.814 -0.549 RESID 130 (F): HA 4.265 4.265 4.542 -0.277 RESID 130 (F): C 177.165 177.165 177.496 -0.331 RESID 130 (F): CA 61.025 61.025 61.203 -0.178 RESID 130 (F): CB 39.731 39.731 39.170 0.561 RESID 130 (F): H 7.787 7.787 8.574 -0.787 RESID 131 (R): N 119.461 119.461 118.539 0.922 RESID 131 (R): HA 3.468 3.468 3.743 -0.275 RESID 131 (R): C 178.925 178.925 178.459 0.466 RESID 131 (R): CA 59.998 59.998 59.439 0.559 RESID 131 (R): CB 30.125 30.125 29.843 0.282 RESID 131 (R): H 8.896 8.896 8.479 0.417 RESID 132 (A): N 121.581 121.581 123.266 -1.685 RESID 132 (A): HA 4.075 4.075 4.027 0.048 RESID 132 (A): C 180.711 180.711 179.403 1.308 RESID 132 (A): CA 54.921 54.921 54.846 0.075 RESID 132 (A): CB 17.632 17.632 18.500 -0.868 RESID 132 (A): H 7.396 7.396 7.416 -0.020 RESID 133 (L): N 119.857 119.857 119.157 0.700 RESID 133 (L): HA 4.048 4.048 4.122 -0.074 RESID 133 (L): C 179.789 179.789 178.186 1.603 RESID 133 (L): CA 57.419 57.419 57.706 -0.287 RESID 133 (L): CB 42.038 42.038 41.867 0.171 RESID 133 (L): H 7.583 7.583 8.418 -0.835 RESID 134 (C): N 115.570 115.570 118.091 -2.521 RESID 134 (C): HA 3.823 3.823 4.128 -0.305 RESID 134 (C): C 178.409 178.409 176.660 1.749 RESID 134 (C): CA 64.044 64.044 62.722 1.322 RESID 134 (C): CB 26.908 26.908 26.188 0.720 RESID 134 (C): H 7.861 7.861 8.261 -0.400 RESID 135 (E): N 124.038 124.038 121.713 2.325 RESID 135 (E): HA 3.934 3.934 4.132 -0.198 RESID 135 (E): C 178.661 178.661 178.859 -0.198 RESID 135 (E): CA 58.914 58.914 59.582 -0.668 RESID 135 (E): CB 29.255 29.255 29.416 -0.161 RESID 135 (E): H 7.791 7.791 7.746 0.045 RESID 136 (L): N 120.552 120.552 120.274 0.278 RESID 136 (L): HA 3.857 3.857 3.984 -0.127 RESID 136 (L): C 179.347 179.347 178.711 0.636 RESID 136 (L): CA 57.596 57.596 57.813 -0.217 RESID 136 (L): CB 41.456 41.456 41.979 -0.523 RESID 136 (L): H 7.440 7.440 7.700 -0.260 RESID 137 (E): N 114.580 114.580 117.123 -2.543 RESID 137 (E): HA 3.811 3.811 3.956 -0.145 RESID 137 (E): C 177.943 177.943 177.975 -0.032 RESID 137 (E): CA 56.935 56.935 58.026 -1.091 RESID 137 (E): CB 29.097 29.097 29.235 -0.138 RESID 137 (E): H 7.363 7.363 7.556 -0.193 RESID 138 (S): N 110.577 110.577 112.814 -2.237 RESID 138 (S): HA 4.103 4.103 4.231 -0.128 RESID 138 (S): C 175.808 175.808 175.661 0.147 RESID 138 (S): CA 59.314 59.314 58.169 1.145 RESID 138 (S): CB 66.341 66.341 64.111 2.231 RESID 138 (S): H 7.731 7.731 7.931 -0.200 RESID 139 (G): N 112.370 112.370 109.990 2.380 RESID 139 (G): C 174.111 174.111 173.818 0.293 RESID 139 (G): CA 45.527 45.527 45.930 -0.403 RESID 139 (G): H 7.997 7.997 8.011 -0.014 RESID 140 (I): N 123.665 123.665 115.846 7.819 RESID 140 (I): HA 4.147 4.147 4.632 -0.485 RESID 140 (I): CA 58.157 58.157 57.017 1.140 RESID 140 (I): CB 38.769 38.769 39.753 -0.984 RESID 140 (I): H 8.039 8.039 7.319 0.720 RESID 141 (P): HA 4.039 4.039 4.413 -0.374 RESID 141 (P): C 178.482 178.482 176.755 1.727 RESID 141 (P): CA 62.804 62.804 62.786 0.018 RESID 141 (P): CB 31.975 31.975 31.645 0.331 RESID 142 (A): N 128.827 128.827 129.749 -0.922 RESID 142 (A): HA 4.058 4.058 3.941 0.117 RESID 142 (A): C 180.067 180.067 179.344 0.723 RESID 142 (A): CA 53.983 53.983 54.640 -0.657 RESID 142 (A): CB 18.781 18.781 18.102 0.679 RESID 142 (A): H 9.166 9.166 8.788 0.378 RESID 143 (A): N 118.038 118.038 120.365 -2.327 RESID 143 (A): HA 4.079 4.079 4.124 -0.045 RESID 143 (A): C 178.775 178.775 178.464 0.311 RESID 143 (A): CA 54.036 54.036 53.992 0.044 RESID 143 (A): CB 18.655 18.655 18.381 0.274 RESID 143 (A): H 8.494 8.494 8.409 0.085 RESID 144 (E): N 114.118 114.118 117.063 -2.945 RESID 144 (E): HA 4.397 4.397 4.503 -0.106 RESID 144 (E): C 176.061 176.061 175.307 0.754 RESID 144 (E): CA 54.972 54.972 55.824 -0.852 RESID 144 (E): CB 30.716 30.716 29.565 1.151 RESID 144 (E): H 7.722 7.722 7.902 -0.180 RESID 145 (S): N 113.079 113.079 113.971 -0.892 RESID 145 (S): HA 4.591 4.591 4.920 -0.329 RESID 145 (S): C 173.880 173.880 172.486 1.394 RESID 145 (S): CA 57.641 57.641 57.571 0.070 RESID 145 (S): CB 64.948 64.948 67.175 -2.227 RESID 145 (S): H 7.335 7.335 7.529 -0.194 RESID 146 (Q): N 121.084 121.084 121.216 -0.132 RESID 146 (Q): HA 4.507 4.507 4.784 -0.277 RESID 146 (Q): C 174.580 174.580 173.730 0.850 RESID 146 (Q): CA 54.282 54.282 54.480 -0.198 RESID 146 (Q): CB 31.119 31.119 32.928 -1.809 RESID 146 (Q): H 8.729 8.729 8.516 0.213 RESID 147 (I): N 125.168 125.168 125.940 -0.772 RESID 147 (I): HA 4.896 4.896 5.133 -0.237 RESID 147 (I): C 175.032 175.032 173.702 1.330 RESID 147 (I): CA 59.471 59.471 59.377 0.094 RESID 147 (I): CB 38.420 38.420 40.984 -2.564 RESID 147 (I): H 8.883 8.883 8.652 0.231 RESID 148 (V): N 128.681 128.681 128.232 0.449 RESID 148 (V): HA 4.450 4.450 4.971 -0.521 RESID 148 (V): C 174.563 174.563 172.907 1.656 RESID 148 (V): CA 60.788 60.788 59.841 0.947 RESID 148 (V): CB 34.290 34.290 35.585 -1.295 RESID 148 (V): H 9.540 9.540 9.118 0.422 RESID 149 (Y): N 126.782 126.782 127.881 -1.099 RESID 149 (Y): HA 4.954 4.954 4.971 -0.017 RESID 149 (Y): C 174.821 174.821 174.267 0.554 RESID 149 (Y): CA 55.326 55.326 57.251 -1.925 RESID 149 (Y): CB 41.734 41.734 42.042 -0.308 RESID 149 (Y): H 8.531 8.531 9.205 -0.674 RESID 150 (A): N 133.938 133.938 130.609 3.329 RESID 150 (A): HA 3.566 3.566 3.632 -0.066 RESID 150 (A): C 176.721 176.721 176.432 0.289 RESID 150 (A): CA 52.615 52.615 52.822 -0.207 RESID 150 (A): CB 15.629 15.629 16.989 -1.360 RESID 150 (A): H 8.859 8.859 8.983 -0.124 RESID 151 (E): N 106.551 106.551 112.690 -6.139 RESID 151 (E): HA 3.427 3.427 3.849 -0.422 RESID 151 (E): C 175.774 175.774 176.089 -0.315 RESID 151 (E): CA 57.574 57.574 57.742 -0.168 RESID 151 (E): CB 27.549 27.549 28.392 -0.844 RESID 151 (E): H 8.234 8.234 8.624 -0.390 RESID 152 (R): N 122.088 122.088 118.974 3.114 RESID 152 (R): HA 4.861 4.861 4.868 -0.007 RESID 152 (R): CA 52.541 52.541 53.151 -0.610 RESID 152 (R): CB 31.736 31.736 31.849 -0.113 RESID 152 (R): H 7.940 7.940 7.791 0.149 RESID 153 (P): HA 4.828 4.828 4.690 0.138 RESID 153 (P): C 177.060 177.060 176.031 1.029 RESID 153 (P): CA 61.661 61.661 62.843 -1.182 RESID 153 (P): CB 31.416 31.416 32.774 -1.358 RESID 154 (L): N 125.156 125.156 121.288 3.868 RESID 154 (L): HA 4.281 4.281 4.567 -0.286 RESID 154 (L): C 177.761 177.761 176.988 0.773 RESID 154 (L): CA 53.544 53.544 53.727 -0.183 RESID 154 (L): CB 39.677 39.677 40.860 -1.183 RESID 154 (L): H 8.886 8.886 8.361 0.525 RESID 155 (T): N 111.734 111.734 109.649 2.085 RESID 155 (T): HA 4.334 4.334 4.318 0.016 RESID 155 (T): C 174.355 174.355 174.911 -0.556 RESID 155 (T): CA 61.826 61.826 62.143 -0.317 RESID 155 (T): CB 69.814 69.814 69.530 0.284 RESID 155 (T): H 8.000 8.000 7.427 0.573 RESID 156 (D): N 121.645 121.645 124.469 -2.824 RESID 156 (D): HA 4.881 4.881 4.817 0.064 RESID 156 (D): CA 52.666 52.666 54.705 -2.039 RESID 156 (D): CB 40.535 40.535 40.208 0.327 RESID 156 (D): H 7.662 7.662 8.374 -0.712 RESID 157 (N): HA 4.585 4.585 4.513 0.072 RESID 157 (N): C 176.048 176.048 175.652 0.396 RESID 157 (N): CA 54.889 54.889 55.353 -0.464 RESID 157 (N): CB 38.879 38.879 38.572 0.307 RESID 158 (H): N 116.116 116.116 118.601 -2.485 RESID 158 (H): HA 4.910 4.910 4.666 0.244 RESID 158 (H): C 174.432 174.432 174.692 -0.260 RESID 158 (H): CA 55.464 55.464 56.424 -0.960 RESID 158 (H): CB 28.919 28.919 29.772 -0.853 RESID 158 (H): H 8.422 8.422 8.241 0.181 RESID 159 (R): N 120.591 120.591 118.728 1.863 RESID 159 (R): HA 4.292 4.292 4.775 -0.483 RESID 159 (R): C 176.068 176.068 175.110 0.958 RESID 159 (R): CA 54.829 54.829 54.680 0.149 RESID 159 (R): CB 31.660 31.660 34.176 -2.517 RESID 159 (R): H 7.092 7.092 7.521 -0.429 RESID 160 (S): N 118.074 118.074 116.237 1.837 RESID 160 (S): HA 4.947 4.947 5.170 -0.223 RESID 160 (S): C 176.459 176.459 176.528 -0.069 RESID 160 (S): CA 56.232 56.232 57.100 -0.868 RESID 160 (S): CB 65.085 65.085 65.041 0.044 RESID 160 (S): H 8.658 8.658 8.662 -0.004 RESID 161 (L): N 119.816 119.816 121.677 -1.861 RESID 161 (L): HA 3.948 3.948 4.219 -0.271 RESID 161 (L): C 180.140 180.140 178.632 1.508 RESID 161 (L): CA 58.003 58.003 57.795 0.208 RESID 161 (L): CB 39.545 39.545 41.045 -1.500 RESID 161 (L): H 8.404 8.404 8.448 -0.044 RESID 162 (A): N 119.775 119.775 121.063 -1.288 RESID 162 (A): HA 4.034 4.034 4.057 -0.023 RESID 162 (A): C 182.331 182.331 179.823 2.508 RESID 162 (A): CA 54.506 54.506 54.905 -0.399 RESID 162 (A): CB 17.924 17.924 18.023 -0.099 RESID 162 (A): H 8.637 8.637 8.137 0.500 RESID 163 (S): N 116.587 116.587 114.632 1.955 RESID 163 (S): HA 4.076 4.076 4.199 -0.122 RESID 163 (S): C 177.404 177.404 174.836 2.568 RESID 163 (S): CA 60.665 60.665 60.818 -0.153 RESID 163 (S): CB 62.215 62.215 63.217 -1.002 RESID 163 (S): H 8.140 8.140 7.701 0.439 RESID 164 (Y): N 120.891 120.891 117.060 3.831 RESID 164 (Y): HA 4.465 4.465 4.581 -0.116 RESID 164 (Y): C 175.911 175.911 176.521 -0.610 RESID 164 (Y): CA 59.970 59.970 58.003 1.967 RESID 164 (Y): CB 39.150 39.150 39.453 -0.303 RESID 164 (Y): H 7.635 7.635 7.591 0.044 RESID 165 (G): N 106.365 106.365 108.132 -1.767 RESID 165 (G): C 173.834 173.834 174.736 -0.902 RESID 165 (G): CA 44.773 44.773 45.343 -0.570 RESID 165 (G): H 7.868 7.868 7.751 0.117 RESID 166 (L): N 119.882 119.882 121.023 -1.141 RESID 166 (L): HA 3.905 3.905 4.137 -0.232 RESID 166 (L): C 175.688 175.688 176.798 -1.110 RESID 166 (L): CA 55.780 55.780 54.916 0.863 RESID 166 (L): CB 42.281 42.281 40.512 1.769 RESID 166 (L): H 6.595 6.595 7.845 -1.250 RESID 167 (K): N 119.566 119.566 123.304 -3.738 RESID 167 (K): HA 4.447 4.447 4.238 0.209 RESID 167 (K): C 174.800 174.800 176.353 -1.553 RESID 167 (K): CA 53.843 53.843 56.041 -2.198 RESID 167 (K): CB 35.493 35.493 33.298 2.195 RESID 167 (K): H 8.570 8.570 8.097 0.473 RESID 168 (D): N 116.485 116.485 120.369 -3.884 RESID 168 (D): HA 4.140 4.140 4.482 -0.342 RESID 168 (D): C 177.544 177.544 177.592 -0.048 RESID 168 (D): CA 56.207 56.207 55.035 1.172 RESID 168 (D): CB 42.007 42.007 40.000 2.007 RESID 168 (D): H 8.054 8.054 8.297 -0.243 RESID 169 (G): N 114.942 114.942 113.440 1.502 RESID 169 (G): C 175.186 175.186 174.705 0.481 RESID 169 (G): CA 44.889 44.889 44.839 0.050 RESID 169 (G): H 9.146 9.146 8.886 0.260 RESID 170 (D): N 122.110 122.110 122.309 -0.199 RESID 170 (D): HA 4.731 4.731 4.760 -0.029 RESID 170 (D): C 174.550 174.550 174.952 -0.402 RESID 170 (D): CA 54.913 54.913 55.031 -0.118 RESID 170 (D): CB 42.308 42.308 42.507 -0.199 RESID 170 (D): H 8.001 8.001 7.984 0.017 RESID 171 (V): N 117.379 117.379 121.406 -4.027 RESID 171 (V): HA 5.072 5.072 5.133 -0.061 RESID 171 (V): C 176.316 176.316 174.740 1.576 RESID 171 (V): CA 59.735 59.735 60.103 -0.368 RESID 171 (V): CB 34.001 34.001 35.020 -1.019 RESID 171 (V): H 7.962 7.962 8.327 -0.365 RESID 172 (V): N 122.434 122.434 122.355 0.079 RESID 172 (V): HA 4.660 4.660 4.870 -0.210 RESID 172 (V): C 173.454 173.454 174.307 -0.853 RESID 172 (V): CA 59.462 59.462 59.238 0.224 RESID 172 (V): CB 34.809 34.809 34.846 -0.037 RESID 172 (V): H 8.931 8.931 8.999 -0.068 RESID 173 (I): N 124.245 124.245 120.779 3.466 RESID 173 (I): HA 5.041 5.041 5.019 0.022 RESID 173 (I): C 174.643 174.643 174.161 0.482 RESID 173 (I): CA 59.098 59.098 59.767 -0.669 RESID 173 (I): CB 39.799 39.799 41.219 -1.420 RESID 173 (I): H 8.647 8.647 8.991 -0.344 RESID 174 (L): N 129.949 129.949 127.982 1.967 RESID 174 (L): HA 5.218 5.218 5.333 -0.115 RESID 174 (L): C 175.100 175.100 174.448 0.652 RESID 174 (L): CA 53.187 53.187 53.101 0.086 RESID 174 (L): CB 45.157 45.157 45.846 -0.689 RESID 174 (L): H 8.906 8.906 9.149 -0.243 RESID 175 (R): N 124.110 124.110 124.141 -0.031 RESID 175 (R): HA 5.037 5.037 5.159 -0.122 RESID 175 (R): C 174.849 174.849 174.689 0.160 RESID 175 (R): CA 54.087 54.087 54.506 -0.419 RESID 175 (R): CB 32.882 32.882 33.421 -0.539 RESID 175 (R): H 8.995 8.995 9.274 -0.279 N HA C CA CB H RESID 96 (I): 5.061 -0.493 1.076 0.065 -2.277 -0.028 RESID 97 (E): 3.453 0.024 -0.117 0.076 -0.400 -0.396 RESID 98 (G): 1.971 ----- 0.350 0.496 ----- 0.218 RESID 99 (R): 4.514 0.271 1.009 -1.503 1.746 -0.226 RESID 100 (H): 7.530 -0.149 -0.022 1.023 0.416 0.764 RESID 101 (M): 3.448 -0.299 -0.720 0.223 -0.239 -0.415 RESID 102 (L): 4.419 -0.458 2.280 -0.243 -2.122 0.699 RESID 103 (L): -0.492 -0.164 0.617 -0.739 -1.668 -0.523 RESID 104 (T): 1.923 -0.446 -1.307 0.258 -0.798 -0.495 RESID 105 (V): 2.856 0.058 0.981 -1.101 -1.813 -0.004 RESID 106 (Y): -2.030 -0.175 0.567 0.772 -1.072 -0.575 RESID 107 (C): -4.015 0.465 1.227 -0.330 -0.725 -0.362 RESID 108 (V): -1.591 0.253 2.434 -0.024 -0.843 -0.371 RESID 109 (R): -1.744 -0.717 1.436 1.685 -1.850 -0.108 RESID 110 (R): 0.121 -0.152 -0.112 -0.463 -0.720 0.317 RESID 111 (D): -2.476 -0.302 0.688 -0.257 -1.004 -0.354 RESID 112 (L): -3.546 -0.227 0.891 0.896 -1.638 0.396 RESID 113 (S): 3.553 -0.249 -1.173 0.878 0.529 0.058 RESID 114 (E): -0.694 0.957 1.779 -1.220 2.739 0.564 RESID 115 (V): -1.806 -0.097 -0.560 -0.190 -0.787 -0.410 RESID 116 (T): -1.200 -0.073 0.117 0.321 0.879 0.065 RESID 117 (F): -1.207 -0.164 -0.104 -0.767 -1.240 -0.373 RESID 118 (S): -0.838 0.089 0.361 -0.829 -0.687 0.146 RESID 119 (L): -0.634 -0.090 -0.548 -0.498 0.442 -0.321 RESID 120 (Q): 1.730 -0.186 0.637 -0.790 -0.359 -0.059 RESID 121 (V): 1.938 0.320 -0.132 -0.491 -0.039 0.178 RESID 122 (D): -0.210 -0.226 -0.310 -2.028 -0.915 -1.639 RESID 123 (A): 1.227 -0.328 -0.756 -0.165 -0.342 -0.159 RESID 124 (D): -3.051 -0.109 1.684 1.120 -0.754 0.404 RESID 125 (F): -0.498 0.158 1.609 -1.800 -1.560 0.369 RESID 126 (E): -4.967 -0.211 1.845 0.107 0.688 0.047 RESID 127 (L): 0.217 -0.134 1.284 0.247 1.081 -0.335 RESID 128 (H): -3.069 -0.114 0.341 -0.566 0.403 1.121 RESID 129 (N): 1.340 -0.045 0.519 -0.216 1.066 -1.556 RESID 130 (F): -0.549 -0.277 -0.331 -0.178 0.561 -0.787 RESID 131 (R): 0.922 -0.275 0.466 0.559 0.282 0.417 RESID 132 (A): -1.685 0.048 1.308 0.075 -0.868 -0.020 RESID 133 (L): 0.700 -0.074 1.603 -0.287 0.171 -0.835 RESID 134 (C): -2.521 -0.305 1.749 1.322 0.720 -0.400 RESID 135 (E): 2.325 -0.198 -0.198 -0.668 -0.161 0.045 RESID 136 (L): 0.278 -0.127 0.636 -0.217 -0.523 -0.260 RESID 137 (E): -2.543 -0.145 -0.032 -1.091 -0.138 -0.193 RESID 138 (S): -2.237 -0.128 0.147 1.145 2.231 -0.200 RESID 139 (G): 2.380 ----- 0.293 -0.403 ----- -0.014 RESID 140 (I): 7.819 -0.485 ----- 1.140 -0.984 0.720 RESID 141 (P): ----- -0.374 1.727 0.018 0.331 ----- RESID 142 (A): -0.922 0.117 0.723 -0.657 0.679 0.378 RESID 143 (A): -2.327 -0.045 0.311 0.044 0.274 0.085 RESID 144 (E): -2.945 -0.106 0.754 -0.852 1.151 -0.180 RESID 145 (S): -0.892 -0.329 1.394 0.070 -2.227 -0.194 RESID 146 (Q): -0.132 -0.277 0.850 -0.198 -1.809 0.213 RESID 147 (I): -0.772 -0.237 1.330 0.094 -2.564 0.231 RESID 148 (V): 0.449 -0.521 1.656 0.947 -1.295 0.422 RESID 149 (Y): -1.099 -0.017 0.554 -1.925 -0.308 -0.674 RESID 150 (A): 3.329 -0.066 0.289 -0.207 -1.360 -0.124 RESID 151 (E): -6.139 -0.422 -0.315 -0.168 -0.844 -0.390 RESID 152 (R): 3.114 -0.007 ----- -0.610 -0.113 0.149 RESID 153 (P): ----- 0.138 1.029 -1.182 -1.358 ----- RESID 154 (L): 3.868 -0.286 0.773 -0.183 -1.183 0.525 RESID 155 (T): 2.085 0.016 -0.556 -0.317 0.284 0.573 RESID 156 (D): -2.824 0.064 ----- -2.039 0.327 -0.712 RESID 157 (N): ----- 0.072 0.396 -0.464 0.307 ----- RESID 158 (H): -2.485 0.244 -0.260 -0.960 -0.853 0.181 RESID 159 (R): 1.863 -0.483 0.958 0.149 -2.517 -0.429 RESID 160 (S): 1.837 -0.223 -0.069 -0.868 0.044 -0.004 RESID 161 (L): -1.861 -0.271 1.508 0.208 -1.500 -0.044 RESID 162 (A): -1.288 -0.023 2.508 -0.399 -0.099 0.500 RESID 163 (S): 1.955 -0.122 2.568 -0.153 -1.002 0.439 RESID 164 (Y): 3.831 -0.116 -0.610 1.967 -0.303 0.044 RESID 165 (G): -1.767 ----- -0.902 -0.570 ----- 0.117 RESID 166 (L): -1.141 -0.232 -1.110 0.863 1.769 -1.250 RESID 167 (K): -3.738 0.209 -1.553 -2.198 2.195 0.473 RESID 168 (D): -3.884 -0.342 -0.048 1.172 2.007 -0.243 RESID 169 (G): 1.502 ----- 0.481 0.050 ----- 0.260 RESID 170 (D): -0.199 -0.029 -0.402 -0.118 -0.199 0.017 RESID 171 (V): -4.027 -0.061 1.576 -0.368 -1.019 -0.365 RESID 172 (V): 0.079 -0.210 -0.853 0.224 -0.037 -0.068 RESID 173 (I): 3.466 0.022 0.482 -0.669 -1.420 -0.344 RESID 174 (L): 1.967 -0.115 0.652 0.086 -0.689 -0.243 RESID 175 (R): -0.031 -0.122 0.160 -0.419 -0.539 -0.279 DATA CS_STAT_INFO N RMS: 2.752 ppm Count: 77 Average Difference: -0.091 +/- 2.769 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 84 Average Difference: 0.086 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.067 ppm Count: 78 Average Difference: -0.524 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 0.838 ppm Count: 81 Average Difference: 0.172 +/- 0.825 ppm DATA CS_STAT_INFO CB RMS: 1.196 ppm Count: 77 Average Difference: 0.366 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 77 Average Difference: 0.076 +/- 0.483 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 174.364 1.114 RESID 95 (H): CA 56.175 56.175 55.775 0.400 RESID 95 (H): CB 30.684 30.684 33.028 -2.344 RESID 96 (I): N 123.708 123.708 120.140 3.568 RESID 96 (I): HA 3.996 3.996 4.012 -0.016 RESID 96 (I): C 176.138 176.138 175.411 0.727 RESID 96 (I): CA 60.581 60.581 61.623 -1.042 RESID 96 (I): CB 38.432 38.432 37.895 0.537 RESID 96 (I): H 8.059 8.059 8.316 -0.257 RESID 97 (E): N 125.458 125.458 124.620 0.838 RESID 97 (E): HA 4.513 4.513 4.446 0.067 RESID 97 (E): C 177.116 177.116 177.032 0.084 RESID 97 (E): CA 56.439 56.439 56.333 0.106 RESID 97 (E): CB 30.017 30.017 30.302 -0.285 RESID 97 (E): H 8.444 8.444 8.734 -0.290 RESID 98 (G): N 110.618 110.618 108.580 2.038 RESID 98 (G): C 174.104 174.104 172.867 1.237 RESID 98 (G): CA 45.110 45.110 44.374 0.736 RESID 98 (G): H 8.382 8.382 7.583 0.799 RESID 99 (R): N 120.507 120.507 118.240 2.267 RESID 99 (R): HA 4.202 4.202 4.586 -0.384 RESID 99 (R): C 175.895 175.895 174.455 1.440 RESID 99 (R): CA 55.354 55.354 55.957 -0.603 RESID 99 (R): CB 30.396 30.396 30.094 0.302 RESID 99 (R): H 8.133 8.133 8.384 -0.251 RESID 100 (H): N 119.799 119.799 115.328 4.471 RESID 100 (H): HA 4.867 4.867 4.950 -0.083 RESID 100 (H): C 174.942 174.942 173.450 1.492 RESID 100 (H): CA 55.327 55.327 55.088 0.239 RESID 100 (H): CB 31.634 31.634 31.871 -0.237 RESID 100 (H): H 7.957 7.957 7.256 0.701 RESID 101 (M): N 119.170 119.170 115.905 3.265 RESID 101 (M): HA 4.538 4.538 4.848 -0.310 RESID 101 (M): C 172.869 172.869 173.728 -0.859 RESID 101 (M): CA 54.364 54.364 54.398 -0.034 RESID 101 (M): CB 35.740 35.740 36.287 -0.547 RESID 101 (M): H 8.809 8.809 9.116 -0.307 RESID 102 (L): N 125.664 125.664 121.119 4.545 RESID 102 (L): HA 4.917 4.917 5.398 -0.481 RESID 102 (L): C 176.723 176.723 174.344 2.379 RESID 102 (L): CA 53.679 53.679 54.167 -0.488 RESID 102 (L): CB 42.939 42.939 45.566 -2.627 RESID 102 (L): H 9.121 9.121 8.411 0.710 RESID 103 (L): N 125.678 125.678 126.267 -0.589 RESID 103 (L): HA 4.978 4.978 5.074 -0.096 RESID 103 (L): C 176.426 176.426 175.871 0.555 RESID 103 (L): CA 52.540 52.540 53.329 -0.789 RESID 103 (L): CB 44.909 44.909 46.205 -1.296 RESID 103 (L): H 8.747 8.747 9.188 -0.441 RESID 104 (T): N 119.440 119.440 118.124 1.316 RESID 104 (T): HA 4.417 4.417 4.827 -0.410 RESID 104 (T): C 171.950 171.950 173.568 -1.618 RESID 104 (T): CA 62.365 62.365 62.322 0.043 RESID 104 (T): CB 69.608 69.608 70.088 -0.479 RESID 104 (T): H 8.416 8.416 8.932 -0.516 RESID 105 (V): N 127.426 127.426 123.854 3.572 RESID 105 (V): HA 4.559 4.559 4.472 0.087 RESID 105 (V): C 174.685 174.685 173.520 1.165 RESID 105 (V): CA 60.031 60.031 60.905 -0.874 RESID 105 (V): CB 31.897 31.897 34.174 -2.277 RESID 105 (V): H 8.956 8.956 8.938 0.018 RESID 106 (Y): N 127.513 127.513 129.159 -1.646 RESID 106 (Y): HA 4.801 4.801 4.916 -0.115 RESID 106 (Y): C 174.460 174.460 173.849 0.611 RESID 106 (Y): CA 55.620 55.620 56.259 -0.639 RESID 106 (Y): CB 38.878 38.878 40.142 -1.264 RESID 106 (Y): H 8.693 8.693 9.215 -0.522 RESID 107 (C): N 124.214 124.214 127.763 -3.549 RESID 107 (C): HA 5.482 5.482 5.198 0.284 RESID 107 (C): C 174.009 174.009 173.165 0.844 RESID 107 (C): CA 56.129 56.129 56.923 -0.794 RESID 107 (C): CB 28.919 28.919 29.647 -0.728 RESID 107 (C): H 8.931 8.931 9.161 -0.230 RESID 108 (V): N 127.025 127.025 129.107 -2.082 RESID 108 (V): HA 4.487 4.487 4.527 -0.040 RESID 108 (V): C 176.608 176.608 174.594 2.014 RESID 108 (V): CA 61.041 61.041 61.095 -0.054 RESID 108 (V): CB 33.145 33.145 34.764 -1.619 RESID 108 (V): H 8.619 8.619 9.227 -0.608 RESID 109 (R): N 124.574 124.574 125.832 -1.258 RESID 109 (R): HA 4.353 4.353 4.949 -0.596 RESID 109 (R): C 178.919 178.919 177.664 1.255 RESID 109 (R): CA 56.248 56.248 54.388 1.860 RESID 109 (R): CB 31.000 31.000 33.781 -2.781 RESID 109 (R): H 8.626 8.626 8.854 -0.228 RESID 110 (R): N 121.981 121.981 123.976 -1.995 RESID 110 (R): HA 3.975 3.975 4.144 -0.169 RESID 110 (R): C 176.883 176.883 176.496 0.387 RESID 110 (R): CA 58.415 58.415 58.705 -0.290 RESID 110 (R): CB 29.350 29.350 29.900 -0.550 RESID 110 (R): H 8.600 8.600 8.941 -0.341 RESID 111 (D): N 115.829 115.829 118.752 -2.923 RESID 111 (D): HA 4.328 4.328 4.671 -0.343 RESID 111 (D): C 176.670 176.670 175.755 0.915 RESID 111 (D): CA 53.132 53.132 52.987 0.145 RESID 111 (D): CB 39.193 39.193 40.237 -1.044 RESID 111 (D): H 7.618 7.618 8.041 -0.423 RESID 112 (L): N 113.260 113.260 117.876 -4.616 RESID 112 (L): HA 3.784 3.784 4.041 -0.257 RESID 112 (L): C 177.162 177.162 176.270 0.892 RESID 112 (L): CA 56.737 56.737 55.849 0.888 RESID 112 (L): CB 38.223 38.223 39.587 -1.363 RESID 112 (L): H 8.031 8.031 7.671 0.360 RESID 113 (S): N 116.989 116.989 113.621 3.368 RESID 113 (S): HA 4.267 4.267 4.421 -0.154 RESID 113 (S): C 173.074 173.074 174.793 -1.719 RESID 113 (S): CA 58.927 58.927 58.403 0.524 RESID 113 (S): CB 63.590 63.590 62.819 0.771 RESID 113 (S): H 8.226 8.226 8.188 0.038 RESID 114 (E): N 118.423 118.423 120.309 -1.886 RESID 114 (E): HA 5.445 5.445 4.579 0.866 RESID 114 (E): C 176.914 176.914 174.866 2.048 RESID 114 (E): CA 54.456 54.456 55.687 -1.230 RESID 114 (E): CB 33.419 33.419 30.954 2.465 RESID 114 (E): H 8.278 8.278 7.753 0.525 RESID 115 (V): N 120.536 120.536 121.725 -1.189 RESID 115 (V): HA 4.476 4.476 4.327 0.149 RESID 115 (V): C 173.316 173.316 173.440 -0.124 RESID 115 (V): CA 60.669 60.669 60.462 0.207 RESID 115 (V): CB 35.186 35.186 34.982 0.204 RESID 115 (V): H 8.591 8.591 8.818 -0.227 RESID 116 (T): N 120.039 120.039 120.992 -0.953 RESID 116 (T): HA 5.472 5.472 5.237 0.235 RESID 116 (T): C 173.805 173.805 173.364 0.441 RESID 116 (T): CA 59.714 59.714 60.203 -0.489 RESID 116 (T): CB 70.772 70.772 69.526 1.246 RESID 116 (T): H 8.286 8.286 7.936 0.350 RESID 117 (F): N 121.867 121.867 123.542 -1.675 RESID 117 (F): HA 4.894 4.894 4.998 -0.104 RESID 117 (F): C 172.895 172.895 173.144 -0.249 RESID 117 (F): CA 55.477 55.477 56.605 -1.127 RESID 117 (F): CB 40.117 40.117 40.709 -0.592 RESID 117 (F): H 8.370 8.370 8.477 -0.107 RESID 118 (S): N 114.737 114.737 115.121 -0.384 RESID 118 (S): HA 5.466 5.466 5.385 0.081 RESID 118 (S): C 173.624 173.624 173.086 0.538 RESID 118 (S): CA 56.619 56.619 57.487 -0.868 RESID 118 (S): CB 65.014 65.014 65.886 -0.872 RESID 118 (S): H 8.637 8.637 8.439 0.198 RESID 119 (L): N 123.080 123.080 122.689 0.391 RESID 119 (L): HA 4.697 4.697 4.813 -0.116 RESID 119 (L): C 174.640 174.640 175.296 -0.656 RESID 119 (L): CA 53.535 53.535 53.740 -0.205 RESID 119 (L): CB 46.771 46.771 46.494 0.277 RESID 119 (L): H 9.007 9.007 9.254 -0.247 RESID 120 (Q): N 123.739 123.739 122.254 1.485 RESID 120 (Q): HA 5.006 5.006 5.059 -0.053 RESID 120 (Q): C 175.709 175.709 175.273 0.436 RESID 120 (Q): CA 54.483 54.483 55.059 -0.576 RESID 120 (Q): CB 29.297 29.297 29.058 0.239 RESID 120 (Q): H 8.479 8.479 8.515 -0.036 RESID 121 (V): N 118.873 118.873 116.315 2.558 RESID 121 (V): HA 4.382 4.382 4.067 0.315 RESID 121 (V): C 173.572 173.572 173.844 -0.272 RESID 121 (V): CA 58.134 58.134 59.338 -1.204 RESID 121 (V): CB 35.283 35.283 35.202 0.081 RESID 121 (V): H 8.846 8.846 8.780 0.066 RESID 122 (D): N 121.269 121.269 120.546 0.723 RESID 122 (D): HA 4.466 4.466 4.802 -0.336 RESID 122 (D): C 176.911 176.911 177.213 -0.302 RESID 122 (D): CA 52.878 52.878 53.197 -0.319 RESID 122 (D): CB 41.943 41.943 43.237 -1.294 RESID 122 (D): H 6.289 6.289 8.212 -1.923 RESID 123 (A): N 126.066 126.066 122.548 3.518 RESID 123 (A): HA 3.777 3.777 4.185 -0.408 RESID 123 (A): C 177.018 177.018 177.549 -0.531 RESID 123 (A): CA 54.607 54.607 54.757 -0.150 RESID 123 (A): CB 18.923 18.923 19.719 -0.796 RESID 123 (A): H 8.468 8.468 8.730 -0.262 RESID 124 (D): N 112.700 112.700 115.109 -2.409 RESID 124 (D): HA 4.662 4.662 4.537 0.125 RESID 124 (D): C 177.275 177.275 175.603 1.672 RESID 124 (D): CA 53.813 53.813 53.467 0.346 RESID 124 (D): CB 40.198 40.198 40.613 -0.415 RESID 124 (D): H 8.342 8.342 8.502 -0.160 RESID 125 (F): N 121.605 121.605 122.111 -0.506 RESID 125 (F): HA 4.511 4.511 4.366 0.145 RESID 125 (F): C 176.641 176.641 175.021 1.620 RESID 125 (F): CA 56.208 56.208 58.973 -2.765 RESID 125 (F): CB 38.709 38.709 40.108 -1.399 RESID 125 (F): H 7.806 7.806 7.283 0.523 RESID 126 (E): N 120.745 120.745 125.659 -4.914 RESID 126 (E): HA 4.217 4.217 4.366 -0.149 RESID 126 (E): C 179.341 179.341 177.538 1.803 RESID 126 (E): CA 55.994 55.994 56.632 -0.638 RESID 126 (E): CB 30.893 30.893 30.794 0.099 RESID 126 (E): H 8.452 8.452 8.199 0.253 RESID 127 (L): N 123.653 123.653 124.426 -0.773 RESID 127 (L): HA 4.004 4.004 4.200 -0.196 RESID 127 (L): C 179.438 179.438 178.263 1.175 RESID 127 (L): CA 58.474 58.474 58.266 0.208 RESID 127 (L): CB 43.065 43.065 42.065 1.000 RESID 127 (L): H 8.395 8.395 8.694 -0.299 RESID 128 (H): N 116.073 116.073 118.927 -2.854 RESID 128 (H): HA 4.001 4.001 4.210 -0.209 RESID 128 (H): C 177.697 177.697 177.338 0.359 RESID 128 (H): CA 59.863 59.863 60.579 -0.716 RESID 128 (H): CB 29.995 29.995 29.892 0.103 RESID 128 (H): H 8.911 8.911 7.951 0.960 RESID 129 (N): N 118.835 118.835 117.131 1.704 RESID 129 (N): HA 4.298 4.298 4.424 -0.126 RESID 129 (N): C 177.857 177.857 177.653 0.204 RESID 129 (N): CA 55.210 55.210 54.865 0.344 RESID 129 (N): CB 38.223 38.223 37.659 0.564 RESID 129 (N): H 6.621 6.621 7.490 -0.869 RESID 130 (F): N 121.265 121.265 122.423 -1.158 RESID 130 (F): HA 4.265 4.265 4.480 -0.215 RESID 130 (F): C 177.165 177.165 176.550 0.615 RESID 130 (F): CA 61.025 61.025 61.338 -0.313 RESID 130 (F): CB 39.731 39.731 39.158 0.573 RESID 130 (F): H 7.787 7.787 8.836 -1.049 RESID 131 (R): N 119.461 119.461 118.765 0.696 RESID 131 (R): HA 3.468 3.468 3.931 -0.463 RESID 131 (R): C 178.925 178.925 178.069 0.856 RESID 131 (R): CA 59.998 59.998 58.603 1.395 RESID 131 (R): CB 30.125 30.125 29.346 0.779 RESID 131 (R): H 8.896 8.896 8.572 0.324 RESID 132 (A): N 121.581 121.581 121.859 -0.278 RESID 132 (A): HA 4.075 4.075 4.057 0.018 RESID 132 (A): C 180.711 180.711 179.262 1.449 RESID 132 (A): CA 54.921 54.921 54.589 0.332 RESID 132 (A): CB 17.632 17.632 18.347 -0.715 RESID 132 (A): H 7.396 7.396 7.179 0.217 RESID 133 (L): N 119.857 119.857 119.069 0.788 RESID 133 (L): HA 4.048 4.048 3.952 0.096 RESID 133 (L): C 179.789 179.789 178.670 1.119 RESID 133 (L): CA 57.419 57.419 58.150 -0.731 RESID 133 (L): CB 42.038 42.038 41.874 0.164 RESID 133 (L): H 7.583 7.583 8.222 -0.639 RESID 134 (C): N 115.570 115.570 116.168 -0.598 RESID 134 (C): HA 3.823 3.823 4.214 -0.391 RESID 134 (C): C 178.409 178.409 176.780 1.629 RESID 134 (C): CA 64.044 64.044 61.475 2.569 RESID 134 (C): CB 26.908 26.908 26.730 0.178 RESID 134 (C): H 7.861 7.861 8.253 -0.392 RESID 135 (E): N 124.038 124.038 123.207 0.831 RESID 135 (E): HA 3.934 3.934 4.033 -0.099 RESID 135 (E): C 178.661 178.661 178.292 0.369 RESID 135 (E): CA 58.914 58.914 59.312 -0.398 RESID 135 (E): CB 29.255 29.255 29.659 -0.404 RESID 135 (E): H 7.791 7.791 7.594 0.197 RESID 136 (L): N 120.552 120.552 120.413 0.139 RESID 136 (L): HA 3.857 3.857 3.946 -0.089 RESID 136 (L): C 179.347 179.347 178.900 0.447 RESID 136 (L): CA 57.596 57.596 57.928 -0.332 RESID 136 (L): CB 41.456 41.456 42.012 -0.556 RESID 136 (L): H 7.440 7.440 7.968 -0.528 RESID 137 (E): N 114.580 114.580 117.121 -2.541 RESID 137 (E): HA 3.811 3.811 3.944 -0.133 RESID 137 (E): C 177.943 177.943 178.090 -0.147 RESID 137 (E): CA 56.935 56.935 58.295 -1.360 RESID 137 (E): CB 29.097 29.097 29.441 -0.344 RESID 137 (E): H 7.363 7.363 7.996 -0.633 RESID 138 (S): N 110.577 110.577 112.409 -1.832 RESID 138 (S): HA 4.103 4.103 4.235 -0.132 RESID 138 (S): C 175.808 175.808 175.599 0.209 RESID 138 (S): CA 59.314 59.314 57.817 1.497 RESID 138 (S): CB 66.341 66.341 64.024 2.317 RESID 138 (S): H 7.731 7.731 7.744 -0.013 RESID 139 (G): N 112.370 112.370 110.752 1.618 RESID 139 (G): C 174.111 174.111 173.759 0.352 RESID 139 (G): CA 45.527 45.527 45.984 -0.457 RESID 139 (G): H 7.997 7.997 8.087 -0.090 RESID 140 (I): N 123.665 123.665 115.735 7.930 RESID 140 (I): HA 4.147 4.147 4.725 -0.578 RESID 140 (I): CA 58.157 58.157 57.490 0.667 RESID 140 (I): CB 38.769 38.769 39.581 -0.812 RESID 140 (I): H 8.039 8.039 7.205 0.834 RESID 141 (P): HA 4.039 4.039 4.388 -0.349 RESID 141 (P): C 178.482 178.482 177.156 1.326 RESID 141 (P): CA 62.804 62.804 62.780 0.024 RESID 141 (P): CB 31.975 31.975 31.789 0.186 RESID 142 (A): N 128.827 128.827 128.323 0.504 RESID 142 (A): HA 4.058 4.058 3.970 0.088 RESID 142 (A): C 180.067 180.067 179.084 0.983 RESID 142 (A): CA 53.983 53.983 54.909 -0.926 RESID 142 (A): CB 18.781 18.781 18.459 0.322 RESID 142 (A): H 9.166 9.166 8.487 0.679 RESID 143 (A): N 118.038 118.038 119.606 -1.568 RESID 143 (A): HA 4.079 4.079 4.120 -0.041 RESID 143 (A): C 178.775 178.775 178.360 0.415 RESID 143 (A): CA 54.036 54.036 54.000 0.036 RESID 143 (A): CB 18.655 18.655 18.550 0.105 RESID 143 (A): H 8.494 8.494 8.475 0.019 RESID 144 (E): N 114.118 114.118 116.948 -2.830 RESID 144 (E): HA 4.397 4.397 4.502 -0.105 RESID 144 (E): C 176.061 176.061 175.259 0.802 RESID 144 (E): CA 54.972 54.972 55.678 -0.706 RESID 144 (E): CB 30.716 30.716 30.258 0.458 RESID 144 (E): H 7.722 7.722 7.875 -0.153 RESID 145 (S): N 113.079 113.079 114.466 -1.387 RESID 145 (S): HA 4.591 4.591 4.970 -0.379 RESID 145 (S): C 173.880 173.880 173.007 0.873 RESID 145 (S): CA 57.641 57.641 57.768 -0.127 RESID 145 (S): CB 64.948 64.948 66.427 -1.479 RESID 145 (S): H 7.335 7.335 7.524 -0.189 RESID 146 (Q): N 121.084 121.084 120.697 0.387 RESID 146 (Q): HA 4.507 4.507 4.841 -0.334 RESID 146 (Q): C 174.580 174.580 174.415 0.165 RESID 146 (Q): CA 54.282 54.282 54.737 -0.455 RESID 146 (Q): CB 31.119 31.119 32.719 -1.600 RESID 146 (Q): H 8.729 8.729 8.829 -0.100 RESID 147 (I): N 125.168 125.168 123.070 2.098 RESID 147 (I): HA 4.896 4.896 5.142 -0.246 RESID 147 (I): C 175.032 175.032 173.670 1.362 RESID 147 (I): CA 59.471 59.471 59.678 -0.207 RESID 147 (I): CB 38.420 38.420 41.387 -2.967 RESID 147 (I): H 8.883 8.883 8.571 0.312 RESID 148 (V): N 128.681 128.681 128.522 0.159 RESID 148 (V): HA 4.450 4.450 4.911 -0.461 RESID 148 (V): C 174.563 174.563 172.825 1.738 RESID 148 (V): CA 60.788 60.788 59.930 0.858 RESID 148 (V): CB 34.290 34.290 36.135 -1.845 RESID 148 (V): H 9.540 9.540 9.198 0.342 RESID 149 (Y): N 126.782 126.782 128.099 -1.317 RESID 149 (Y): HA 4.954 4.954 4.922 0.032 RESID 149 (Y): C 174.821 174.821 174.447 0.374 RESID 149 (Y): CA 55.326 55.326 56.725 -1.399 RESID 149 (Y): CB 41.734 41.734 41.802 -0.068 RESID 149 (Y): H 8.531 8.531 9.209 -0.678 RESID 150 (A): N 133.938 133.938 130.548 3.390 RESID 150 (A): HA 3.566 3.566 3.571 -0.005 RESID 150 (A): C 176.721 176.721 176.151 0.570 RESID 150 (A): CA 52.615 52.615 52.671 -0.056 RESID 150 (A): CB 15.629 15.629 16.903 -1.274 RESID 150 (A): H 8.859 8.859 9.080 -0.221 RESID 151 (E): N 106.551 106.551 112.648 -6.097 RESID 151 (E): HA 3.427 3.427 3.811 -0.384 RESID 151 (E): C 175.774 175.774 175.983 -0.209 RESID 151 (E): CA 57.574 57.574 57.519 0.055 RESID 151 (E): CB 27.549 27.549 28.084 -0.535 RESID 151 (E): H 8.234 8.234 8.619 -0.385 RESID 152 (R): N 122.088 122.088 118.588 3.500 RESID 152 (R): HA 4.861 4.861 4.876 -0.015 RESID 152 (R): CA 52.541 52.541 53.064 -0.523 RESID 152 (R): CB 31.736 31.736 32.859 -1.123 RESID 152 (R): H 7.940 7.940 7.850 0.090 RESID 153 (P): HA 4.828 4.828 4.529 0.299 RESID 153 (P): C 177.060 177.060 176.673 0.387 RESID 153 (P): CA 61.661 61.661 62.722 -1.061 RESID 153 (P): CB 31.416 31.416 32.551 -1.135 RESID 154 (L): N 125.156 125.156 125.401 -0.245 RESID 154 (L): HA 4.281 4.281 4.413 -0.132 RESID 154 (L): C 177.761 177.761 176.623 1.138 RESID 154 (L): CA 53.544 53.544 54.219 -0.675 RESID 154 (L): CB 39.677 39.677 39.932 -0.256 RESID 154 (L): H 8.886 8.886 8.158 0.728 RESID 155 (T): N 111.734 111.734 112.455 -0.721 RESID 155 (T): HA 4.334 4.334 4.442 -0.108 RESID 155 (T): C 174.355 174.355 175.705 -1.350 RESID 155 (T): CA 61.826 61.826 62.879 -1.053 RESID 155 (T): CB 69.814 69.814 69.632 0.182 RESID 155 (T): H 8.000 8.000 7.809 0.191 RESID 156 (D): N 121.645 121.645 125.514 -3.869 RESID 156 (D): HA 4.881 4.881 4.863 0.018 RESID 156 (D): CA 52.666 52.666 53.173 -0.507 RESID 156 (D): CB 40.535 40.535 39.272 1.263 RESID 156 (D): H 7.662 7.662 7.982 -0.320 RESID 157 (N): HA 4.585 4.585 4.430 0.155 RESID 157 (N): C 176.048 176.048 175.592 0.456 RESID 157 (N): CA 54.889 54.889 55.465 -0.576 RESID 157 (N): CB 38.879 38.879 38.578 0.301 RESID 158 (H): N 116.116 116.116 116.318 -0.202 RESID 158 (H): HA 4.910 4.910 4.529 0.381 RESID 158 (H): C 174.432 174.432 175.229 -0.797 RESID 158 (H): CA 55.464 55.464 56.848 -1.384 RESID 158 (H): CB 28.919 28.919 29.519 -0.600 RESID 158 (H): H 8.422 8.422 7.952 0.470 RESID 159 (R): N 120.591 120.591 119.767 0.824 RESID 159 (R): HA 4.292 4.292 4.610 -0.318 RESID 159 (R): C 176.068 176.068 175.722 0.346 RESID 159 (R): CA 54.829 54.829 55.272 -0.443 RESID 159 (R): CB 31.660 31.660 32.238 -0.578 RESID 159 (R): H 7.092 7.092 7.867 -0.775 RESID 160 (S): N 118.074 118.074 115.997 2.077 RESID 160 (S): HA 4.947 4.947 5.047 -0.100 RESID 160 (S): C 176.459 176.459 176.747 -0.288 RESID 160 (S): CA 56.232 56.232 57.378 -1.146 RESID 160 (S): CB 65.085 65.085 64.838 0.247 RESID 160 (S): H 8.658 8.658 8.505 0.153 RESID 161 (L): N 119.816 119.816 122.120 -2.304 RESID 161 (L): HA 3.948 3.948 4.135 -0.187 RESID 161 (L): C 180.140 180.140 178.665 1.475 RESID 161 (L): CA 58.003 58.003 57.990 0.013 RESID 161 (L): CB 39.545 39.545 41.077 -1.532 RESID 161 (L): H 8.404 8.404 8.600 -0.196 RESID 162 (A): N 119.775 119.775 120.769 -0.994 RESID 162 (A): HA 4.034 4.034 4.071 -0.037 RESID 162 (A): C 182.331 182.331 179.857 2.474 RESID 162 (A): CA 54.506 54.506 54.864 -0.358 RESID 162 (A): CB 17.924 17.924 18.087 -0.164 RESID 162 (A): H 8.637 8.637 8.170 0.467 RESID 163 (S): N 116.587 116.587 115.200 1.387 RESID 163 (S): HA 4.076 4.076 4.265 -0.189 RESID 163 (S): C 177.404 177.404 175.128 2.276 RESID 163 (S): CA 60.665 60.665 61.113 -0.448 RESID 163 (S): CB 62.215 62.215 63.275 -1.060 RESID 163 (S): H 8.140 8.140 7.754 0.386 RESID 164 (Y): N 120.891 120.891 118.163 2.728 RESID 164 (Y): HA 4.465 4.465 4.569 -0.104 RESID 164 (Y): C 175.911 175.911 176.029 -0.118 RESID 164 (Y): CA 59.970 59.970 58.139 1.831 RESID 164 (Y): CB 39.150 39.150 39.340 -0.190 RESID 164 (Y): H 7.635 7.635 7.711 -0.076 RESID 165 (G): N 106.365 106.365 107.117 -0.752 RESID 165 (G): C 173.834 173.834 174.707 -0.873 RESID 165 (G): CA 44.773 44.773 45.364 -0.591 RESID 165 (G): H 7.868 7.868 7.678 0.190 RESID 166 (L): N 119.882 119.882 120.619 -0.737 RESID 166 (L): HA 3.905 3.905 4.193 -0.288 RESID 166 (L): C 175.688 175.688 176.649 -0.961 RESID 166 (L): CA 55.780 55.780 55.044 0.736 RESID 166 (L): CB 42.281 42.281 40.656 1.625 RESID 166 (L): H 6.595 6.595 7.885 -1.290 RESID 167 (K): N 119.566 119.566 123.119 -3.553 RESID 167 (K): HA 4.447 4.447 4.451 -0.004 RESID 167 (K): C 174.800 174.800 176.258 -1.458 RESID 167 (K): CA 53.843 53.843 53.778 0.065 RESID 167 (K): CB 35.493 35.493 33.241 2.252 RESID 167 (K): H 8.570 8.570 8.606 -0.036 RESID 168 (D): N 116.485 116.485 119.328 -2.843 RESID 168 (D): HA 4.140 4.140 4.483 -0.343 RESID 168 (D): C 177.544 177.544 177.600 -0.056 RESID 168 (D): CA 56.207 56.207 55.221 0.986 RESID 168 (D): CB 42.007 42.007 39.960 2.047 RESID 168 (D): H 8.054 8.054 8.248 -0.194 RESID 169 (G): N 114.942 114.942 113.652 1.290 RESID 169 (G): C 175.186 175.186 174.745 0.441 RESID 169 (G): CA 44.889 44.889 44.840 0.049 RESID 169 (G): H 9.146 9.146 8.859 0.287 RESID 170 (D): N 122.110 122.110 122.770 -0.660 RESID 170 (D): HA 4.731 4.731 4.693 0.038 RESID 170 (D): C 174.550 174.550 175.069 -0.519 RESID 170 (D): CA 54.913 54.913 55.392 -0.479 RESID 170 (D): CB 42.308 42.308 42.315 -0.007 RESID 170 (D): H 8.001 8.001 7.990 0.011 RESID 171 (V): N 117.379 117.379 121.590 -4.211 RESID 171 (V): HA 5.072 5.072 5.056 0.016 RESID 171 (V): C 176.316 176.316 174.580 1.736 RESID 171 (V): CA 59.735 59.735 60.033 -0.298 RESID 171 (V): CB 34.001 34.001 34.501 -0.500 RESID 171 (V): H 7.962 7.962 8.237 -0.275 RESID 172 (V): N 122.434 122.434 122.607 -0.173 RESID 172 (V): HA 4.660 4.660 4.832 -0.172 RESID 172 (V): C 173.454 173.454 174.175 -0.721 RESID 172 (V): CA 59.462 59.462 59.500 -0.038 RESID 172 (V): CB 34.809 34.809 34.646 0.163 RESID 172 (V): H 8.931 8.931 8.872 0.059 RESID 173 (I): N 124.245 124.245 121.109 3.136 RESID 173 (I): HA 5.041 5.041 5.006 0.035 RESID 173 (I): C 174.643 174.643 174.376 0.267 RESID 173 (I): CA 59.098 59.098 59.753 -0.655 RESID 173 (I): CB 39.799 39.799 40.836 -1.037 RESID 173 (I): H 8.647 8.647 9.096 -0.449 RESID 174 (L): N 129.949 129.949 127.878 2.071 RESID 174 (L): HA 5.218 5.218 5.231 -0.013 RESID 174 (L): C 175.100 175.100 174.786 0.314 RESID 174 (L): CA 53.187 53.187 53.221 -0.034 RESID 174 (L): CB 45.157 45.157 45.731 -0.574 RESID 174 (L): H 8.906 8.906 9.233 -0.327 RESID 175 (R): N 124.110 124.110 123.843 0.267 RESID 175 (R): HA 5.037 5.037 5.201 -0.164 RESID 175 (R): C 174.849 174.849 174.591 0.258 RESID 175 (R): CA 54.087 54.087 54.837 -0.750 RESID 175 (R): CB 32.882 32.882 33.528 -0.646 RESID 175 (R): H 8.995 8.995 9.274 -0.279 N HA C CA CB H RESID 96 (I): 3.568 -0.016 0.727 -1.042 0.537 -0.257 RESID 97 (E): 0.838 0.067 0.084 0.106 -0.285 -0.290 RESID 98 (G): 2.038 ----- 1.237 0.736 ----- 0.799 RESID 99 (R): 2.267 -0.384 1.440 -0.603 0.302 -0.251 RESID 100 (H): 4.471 -0.083 1.492 0.239 -0.237 0.701 RESID 101 (M): 3.265 -0.310 -0.859 -0.034 -0.547 -0.307 RESID 102 (L): 4.545 -0.481 2.379 -0.488 -2.627 0.710 RESID 103 (L): -0.589 -0.096 0.555 -0.789 -1.296 -0.441 RESID 104 (T): 1.316 -0.410 -1.618 0.043 -0.479 -0.516 RESID 105 (V): 3.572 0.087 1.165 -0.874 -2.277 0.018 RESID 106 (Y): -1.646 -0.115 0.611 -0.639 -1.264 -0.522 RESID 107 (C): -3.549 0.284 0.844 -0.794 -0.728 -0.230 RESID 108 (V): -2.082 -0.040 2.014 -0.054 -1.619 -0.608 RESID 109 (R): -1.258 -0.596 1.255 1.860 -2.781 -0.228 RESID 110 (R): -1.995 -0.169 0.387 -0.290 -0.550 -0.341 RESID 111 (D): -2.923 -0.343 0.915 0.145 -1.044 -0.423 RESID 112 (L): -4.616 -0.257 0.892 0.888 -1.363 0.360 RESID 113 (S): 3.368 -0.154 -1.719 0.524 0.771 0.038 RESID 114 (E): -1.886 0.866 2.048 -1.230 2.465 0.525 RESID 115 (V): -1.189 0.149 -0.124 0.207 0.204 -0.227 RESID 116 (T): -0.953 0.235 0.441 -0.489 1.246 0.350 RESID 117 (F): -1.675 -0.104 -0.249 -1.127 -0.592 -0.107 RESID 118 (S): -0.384 0.081 0.538 -0.868 -0.872 0.198 RESID 119 (L): 0.391 -0.116 -0.656 -0.205 0.277 -0.247 RESID 120 (Q): 1.485 -0.053 0.436 -0.576 0.239 -0.036 RESID 121 (V): 2.558 0.315 -0.272 -1.204 0.081 0.066 RESID 122 (D): 0.723 -0.336 -0.302 -0.319 -1.294 -1.923 RESID 123 (A): 3.518 -0.408 -0.531 -0.150 -0.796 -0.262 RESID 124 (D): -2.409 0.125 1.672 0.346 -0.415 -0.160 RESID 125 (F): -0.506 0.145 1.620 -2.765 -1.399 0.523 RESID 126 (E): -4.914 -0.149 1.803 -0.638 0.099 0.253 RESID 127 (L): -0.773 -0.196 1.175 0.208 1.000 -0.299 RESID 128 (H): -2.854 -0.209 0.359 -0.716 0.103 0.960 RESID 129 (N): 1.704 -0.126 0.204 0.344 0.564 -0.869 RESID 130 (F): -1.158 -0.215 0.615 -0.313 0.573 -1.049 RESID 131 (R): 0.696 -0.463 0.856 1.395 0.779 0.324 RESID 132 (A): -0.278 0.018 1.449 0.332 -0.715 0.217 RESID 133 (L): 0.788 0.096 1.119 -0.731 0.164 -0.639 RESID 134 (C): -0.598 -0.391 1.629 2.569 0.178 -0.392 RESID 135 (E): 0.831 -0.099 0.369 -0.398 -0.404 0.197 RESID 136 (L): 0.139 -0.089 0.447 -0.332 -0.556 -0.528 RESID 137 (E): -2.541 -0.133 -0.147 -1.360 -0.344 -0.633 RESID 138 (S): -1.832 -0.132 0.209 1.497 2.317 -0.013 RESID 139 (G): 1.618 ----- 0.352 -0.457 ----- -0.090 RESID 140 (I): 7.930 -0.578 ----- 0.667 -0.812 0.834 RESID 141 (P): ----- -0.349 1.326 0.024 0.186 ----- RESID 142 (A): 0.504 0.088 0.983 -0.926 0.322 0.679 RESID 143 (A): -1.568 -0.041 0.415 0.036 0.105 0.019 RESID 144 (E): -2.830 -0.105 0.802 -0.706 0.458 -0.153 RESID 145 (S): -1.387 -0.379 0.873 -0.127 -1.479 -0.189 RESID 146 (Q): 0.387 -0.334 0.165 -0.455 -1.600 -0.100 RESID 147 (I): 2.098 -0.246 1.362 -0.207 -2.967 0.312 RESID 148 (V): 0.159 -0.461 1.738 0.858 -1.845 0.342 RESID 149 (Y): -1.317 0.032 0.374 -1.399 -0.068 -0.678 RESID 150 (A): 3.390 -0.005 0.570 -0.056 -1.274 -0.221 RESID 151 (E): -6.097 -0.384 -0.209 0.055 -0.535 -0.385 RESID 152 (R): 3.500 -0.015 ----- -0.523 -1.123 0.090 RESID 153 (P): ----- 0.299 0.387 -1.061 -1.135 ----- RESID 154 (L): -0.245 -0.132 1.138 -0.675 -0.256 0.728 RESID 155 (T): -0.721 -0.108 -1.350 -1.053 0.182 0.191 RESID 156 (D): -3.869 0.018 ----- -0.507 1.263 -0.320 RESID 157 (N): ----- 0.155 0.456 -0.576 0.301 ----- RESID 158 (H): -0.202 0.381 -0.797 -1.384 -0.600 0.470 RESID 159 (R): 0.824 -0.318 0.346 -0.443 -0.578 -0.775 RESID 160 (S): 2.077 -0.100 -0.288 -1.146 0.247 0.153 RESID 161 (L): -2.304 -0.187 1.475 0.013 -1.532 -0.196 RESID 162 (A): -0.994 -0.037 2.474 -0.358 -0.164 0.467 RESID 163 (S): 1.387 -0.189 2.276 -0.448 -1.060 0.386 RESID 164 (Y): 2.728 -0.104 -0.118 1.831 -0.190 -0.076 RESID 165 (G): -0.752 ----- -0.873 -0.591 ----- 0.190 RESID 166 (L): -0.737 -0.288 -0.961 0.736 1.625 -1.290 RESID 167 (K): -3.553 -0.004 -1.458 0.065 2.252 -0.036 RESID 168 (D): -2.843 -0.343 -0.056 0.986 2.047 -0.194 RESID 169 (G): 1.290 ----- 0.441 0.049 ----- 0.287 RESID 170 (D): -0.660 0.038 -0.519 -0.479 -0.007 0.011 RESID 171 (V): -4.211 0.016 1.736 -0.298 -0.500 -0.275 RESID 172 (V): -0.173 -0.172 -0.721 -0.038 0.163 0.059 RESID 173 (I): 3.136 0.035 0.267 -0.655 -1.037 -0.449 RESID 174 (L): 2.071 -0.013 0.314 -0.034 -0.574 -0.327 RESID 175 (R): 0.267 -0.164 0.258 -0.750 -0.646 -0.279 DATA CS_STAT_INFO N RMS: 2.493 ppm Count: 77 Average Difference: 0.021 +/- 2.509 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 84 Average Difference: 0.074 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 1.068 ppm Count: 78 Average Difference: -0.523 +/- 0.937 ppm DATA CS_STAT_INFO CA RMS: 0.836 ppm Count: 81 Average Difference: 0.213 +/- 0.813 ppm DATA CS_STAT_INFO CB RMS: 1.147 ppm Count: 77 Average Difference: 0.334 +/- 1.104 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 77 Average Difference: 0.083 +/- 0.492 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 175.006 0.472 RESID 95 (H): CA 56.175 56.175 55.761 0.414 RESID 95 (H): CB 30.684 30.684 30.967 -0.283 RESID 96 (I): N 123.708 123.708 114.442 9.266 RESID 96 (I): HA 3.996 3.996 4.277 -0.281 RESID 96 (I): C 176.138 176.138 175.763 0.375 RESID 96 (I): CA 60.581 60.581 61.216 -0.635 RESID 96 (I): CB 38.432 38.432 39.179 -0.748 RESID 96 (I): H 8.059 8.059 8.327 -0.268 RESID 97 (E): N 125.458 125.458 121.602 3.856 RESID 97 (E): HA 4.513 4.513 4.531 -0.018 RESID 97 (E): C 177.116 177.116 176.563 0.553 RESID 97 (E): CA 56.439 56.439 57.091 -0.652 RESID 97 (E): CB 30.017 30.017 30.153 -0.136 RESID 97 (E): H 8.444 8.444 8.068 0.376 RESID 98 (G): N 110.618 110.618 108.700 1.918 RESID 98 (G): C 174.104 174.104 173.458 0.646 RESID 98 (G): CA 45.110 45.110 45.023 0.087 RESID 98 (G): H 8.382 8.382 8.133 0.249 RESID 99 (R): N 120.507 120.507 117.252 3.255 RESID 99 (R): HA 4.202 4.202 3.954 0.248 RESID 99 (R): C 175.895 175.895 174.610 1.285 RESID 99 (R): CA 55.354 55.354 56.388 -1.034 RESID 99 (R): CB 30.396 30.396 28.505 1.891 RESID 99 (R): H 8.133 8.133 8.424 -0.291 RESID 100 (H): N 119.799 119.799 113.632 6.167 RESID 100 (H): HA 4.867 4.867 5.099 -0.232 RESID 100 (H): C 174.942 174.942 174.821 0.121 RESID 100 (H): CA 55.327 55.327 54.247 1.080 RESID 100 (H): CB 31.634 31.634 31.141 0.493 RESID 100 (H): H 7.957 7.957 6.935 1.022 RESID 101 (M): N 119.170 119.170 116.572 2.598 RESID 101 (M): HA 4.538 4.538 4.984 -0.446 RESID 101 (M): C 172.869 172.869 173.853 -0.984 RESID 101 (M): CA 54.364 54.364 54.346 0.018 RESID 101 (M): CB 35.740 35.740 36.502 -0.762 RESID 101 (M): H 8.809 8.809 9.149 -0.340 RESID 102 (L): N 125.664 125.664 121.471 4.193 RESID 102 (L): HA 4.917 4.917 5.396 -0.479 RESID 102 (L): C 176.723 176.723 174.435 2.288 RESID 102 (L): CA 53.679 53.679 53.839 -0.160 RESID 102 (L): CB 42.939 42.939 45.316 -2.377 RESID 102 (L): H 9.121 9.121 8.461 0.660 RESID 103 (L): N 125.678 125.678 125.650 0.028 RESID 103 (L): HA 4.978 4.978 4.927 0.051 RESID 103 (L): C 176.426 176.426 175.839 0.587 RESID 103 (L): CA 52.540 52.540 53.292 -0.752 RESID 103 (L): CB 44.909 44.909 46.220 -1.311 RESID 103 (L): H 8.747 8.747 9.305 -0.558 RESID 104 (T): N 119.440 119.440 118.676 0.764 RESID 104 (T): HA 4.417 4.417 4.781 -0.364 RESID 104 (T): C 171.950 171.950 173.462 -1.512 RESID 104 (T): CA 62.365 62.365 62.381 -0.016 RESID 104 (T): CB 69.608 69.608 69.776 -0.168 RESID 104 (T): H 8.416 8.416 8.902 -0.486 RESID 105 (V): N 127.426 127.426 126.201 1.225 RESID 105 (V): HA 4.559 4.559 4.728 -0.169 RESID 105 (V): C 174.685 174.685 173.654 1.031 RESID 105 (V): CA 60.031 60.031 61.178 -1.147 RESID 105 (V): CB 31.897 31.897 33.732 -1.835 RESID 105 (V): H 8.956 8.956 8.953 0.003 RESID 106 (Y): N 127.513 127.513 129.737 -2.224 RESID 106 (Y): HA 4.801 4.801 4.976 -0.175 RESID 106 (Y): C 174.460 174.460 173.798 0.662 RESID 106 (Y): CA 55.620 55.620 54.834 0.786 RESID 106 (Y): CB 38.878 38.878 40.160 -1.282 RESID 106 (Y): H 8.693 8.693 9.413 -0.720 RESID 107 (C): N 124.214 124.214 128.755 -4.541 RESID 107 (C): HA 5.482 5.482 5.127 0.355 RESID 107 (C): C 174.009 174.009 173.044 0.965 RESID 107 (C): CA 56.129 56.129 56.289 -0.160 RESID 107 (C): CB 28.919 28.919 29.241 -0.322 RESID 107 (C): H 8.931 8.931 9.265 -0.334 RESID 108 (V): N 127.025 127.025 128.258 -1.233 RESID 108 (V): HA 4.487 4.487 4.166 0.321 RESID 108 (V): C 176.608 176.608 174.263 2.345 RESID 108 (V): CA 61.041 61.041 61.139 -0.098 RESID 108 (V): CB 33.145 33.145 33.901 -0.756 RESID 108 (V): H 8.619 8.619 9.018 -0.399 RESID 109 (R): N 124.574 124.574 125.312 -0.738 RESID 109 (R): HA 4.353 4.353 4.618 -0.265 RESID 109 (R): C 178.919 178.919 176.659 2.260 RESID 109 (R): CA 56.248 56.248 54.817 1.431 RESID 109 (R): CB 31.000 31.000 33.258 -2.258 RESID 109 (R): H 8.626 8.626 8.748 -0.122 RESID 110 (R): N 121.981 121.981 124.465 -2.484 RESID 110 (R): HA 3.975 3.975 4.015 -0.040 RESID 110 (R): C 176.883 176.883 176.456 0.427 RESID 110 (R): CA 58.415 58.415 58.760 -0.345 RESID 110 (R): CB 29.350 29.350 30.112 -0.762 RESID 110 (R): H 8.600 8.600 8.860 -0.260 RESID 111 (D): N 115.829 115.829 117.487 -1.658 RESID 111 (D): HA 4.328 4.328 4.610 -0.282 RESID 111 (D): C 176.670 176.670 175.899 0.771 RESID 111 (D): CA 53.132 53.132 53.717 -0.585 RESID 111 (D): CB 39.193 39.193 39.678 -0.485 RESID 111 (D): H 7.618 7.618 8.063 -0.445 RESID 112 (L): N 113.260 113.260 117.644 -4.384 RESID 112 (L): HA 3.784 3.784 4.178 -0.394 RESID 112 (L): C 177.162 177.162 176.575 0.587 RESID 112 (L): CA 56.737 56.737 55.595 1.142 RESID 112 (L): CB 38.223 38.223 39.581 -1.358 RESID 112 (L): H 8.031 8.031 7.777 0.254 RESID 113 (S): N 116.989 116.989 113.004 3.985 RESID 113 (S): HA 4.267 4.267 4.476 -0.209 RESID 113 (S): C 173.074 173.074 174.347 -1.273 RESID 113 (S): CA 58.927 58.927 58.338 0.589 RESID 113 (S): CB 63.590 63.590 62.905 0.685 RESID 113 (S): H 8.226 8.226 8.171 0.055 RESID 114 (E): N 118.423 118.423 119.629 -1.206 RESID 114 (E): HA 5.445 5.445 4.471 0.974 RESID 114 (E): C 176.914 176.914 175.394 1.520 RESID 114 (E): CA 54.456 54.456 55.771 -1.315 RESID 114 (E): CB 33.419 33.419 30.829 2.590 RESID 114 (E): H 8.278 8.278 7.606 0.672 RESID 115 (V): N 120.536 120.536 121.767 -1.231 RESID 115 (V): HA 4.476 4.476 4.582 -0.106 RESID 115 (V): C 173.316 173.316 173.885 -0.569 RESID 115 (V): CA 60.669 60.669 61.187 -0.518 RESID 115 (V): CB 35.186 35.186 36.025 -0.839 RESID 115 (V): H 8.591 8.591 8.754 -0.163 RESID 116 (T): N 120.039 120.039 121.245 -1.206 RESID 116 (T): HA 5.472 5.472 5.460 0.012 RESID 116 (T): C 173.805 173.805 173.551 0.254 RESID 116 (T): CA 59.714 59.714 59.354 0.360 RESID 116 (T): CB 70.772 70.772 69.993 0.779 RESID 116 (T): H 8.286 8.286 8.188 0.098 RESID 117 (F): N 121.867 121.867 122.680 -0.813 RESID 117 (F): HA 4.894 4.894 4.980 -0.086 RESID 117 (F): C 172.895 172.895 172.926 -0.031 RESID 117 (F): CA 55.477 55.477 56.299 -0.822 RESID 117 (F): CB 40.117 40.117 41.282 -1.165 RESID 117 (F): H 8.370 8.370 8.762 -0.392 RESID 118 (S): N 114.737 114.737 115.582 -0.845 RESID 118 (S): HA 5.466 5.466 5.371 0.095 RESID 118 (S): C 173.624 173.624 173.317 0.307 RESID 118 (S): CA 56.619 56.619 57.714 -1.095 RESID 118 (S): CB 65.014 65.014 66.207 -1.193 RESID 118 (S): H 8.637 8.637 8.448 0.189 RESID 119 (L): N 123.080 123.080 123.047 0.033 RESID 119 (L): HA 4.697 4.697 4.754 -0.057 RESID 119 (L): C 174.640 174.640 174.861 -0.221 RESID 119 (L): CA 53.535 53.535 54.090 -0.555 RESID 119 (L): CB 46.771 46.771 46.287 0.484 RESID 119 (L): H 9.007 9.007 9.243 -0.236 RESID 120 (Q): N 123.739 123.739 123.644 0.095 RESID 120 (Q): HA 5.006 5.006 5.174 -0.168 RESID 120 (Q): C 175.709 175.709 174.863 0.846 RESID 120 (Q): CA 54.483 54.483 54.933 -0.450 RESID 120 (Q): CB 29.297 29.297 29.979 -0.682 RESID 120 (Q): H 8.479 8.479 8.504 -0.025 RESID 121 (V): N 118.873 118.873 120.882 -2.009 RESID 121 (V): HA 4.382 4.382 4.294 0.088 RESID 121 (V): C 173.572 173.572 173.651 -0.079 RESID 121 (V): CA 58.134 58.134 59.686 -1.552 RESID 121 (V): CB 35.283 35.283 35.684 -0.401 RESID 121 (V): H 8.846 8.846 8.753 0.093 RESID 122 (D): N 121.269 121.269 120.335 0.934 RESID 122 (D): HA 4.466 4.466 4.740 -0.274 RESID 122 (D): C 176.911 176.911 177.662 -0.751 RESID 122 (D): CA 52.878 52.878 54.087 -1.209 RESID 122 (D): CB 41.943 41.943 42.983 -1.040 RESID 122 (D): H 6.289 6.289 8.318 -2.029 RESID 123 (A): N 126.066 126.066 125.651 0.415 RESID 123 (A): HA 3.777 3.777 4.066 -0.289 RESID 123 (A): C 177.018 177.018 177.950 -0.932 RESID 123 (A): CA 54.607 54.607 54.717 -0.110 RESID 123 (A): CB 18.923 18.923 19.263 -0.340 RESID 123 (A): H 8.468 8.468 8.878 -0.410 RESID 124 (D): N 112.700 112.700 116.180 -3.480 RESID 124 (D): HA 4.662 4.662 4.745 -0.083 RESID 124 (D): C 177.275 177.275 175.653 1.622 RESID 124 (D): CA 53.813 53.813 52.909 0.904 RESID 124 (D): CB 40.198 40.198 40.892 -0.693 RESID 124 (D): H 8.342 8.342 8.430 -0.088 RESID 125 (F): N 121.605 121.605 121.393 0.212 RESID 125 (F): HA 4.511 4.511 4.415 0.096 RESID 125 (F): C 176.641 176.641 175.233 1.408 RESID 125 (F): CA 56.208 56.208 58.438 -2.230 RESID 125 (F): CB 38.709 38.709 40.632 -1.923 RESID 125 (F): H 7.806 7.806 7.442 0.364 RESID 126 (E): N 120.745 120.745 126.367 -5.622 RESID 126 (E): HA 4.217 4.217 4.259 -0.042 RESID 126 (E): C 179.341 179.341 177.734 1.607 RESID 126 (E): CA 55.994 55.994 56.920 -0.926 RESID 126 (E): CB 30.893 30.893 30.104 0.789 RESID 126 (E): H 8.452 8.452 8.399 0.053 RESID 127 (L): N 123.653 123.653 126.060 -2.407 RESID 127 (L): HA 4.004 4.004 4.232 -0.228 RESID 127 (L): C 179.438 179.438 177.875 1.563 RESID 127 (L): CA 58.474 58.474 57.499 0.975 RESID 127 (L): CB 43.065 43.065 41.990 1.075 RESID 127 (L): H 8.395 8.395 8.798 -0.403 RESID 128 (H): N 116.073 116.073 119.663 -3.590 RESID 128 (H): HA 4.001 4.001 4.096 -0.095 RESID 128 (H): C 177.697 177.697 177.182 0.515 RESID 128 (H): CA 59.863 59.863 60.330 -0.467 RESID 128 (H): CB 29.995 29.995 30.174 -0.179 RESID 128 (H): H 8.911 8.911 8.062 0.849 RESID 129 (N): N 118.835 118.835 116.792 2.043 RESID 129 (N): HA 4.298 4.298 4.335 -0.037 RESID 129 (N): C 177.857 177.857 177.125 0.732 RESID 129 (N): CA 55.210 55.210 55.635 -0.425 RESID 129 (N): CB 38.223 38.223 37.513 0.710 RESID 129 (N): H 6.621 6.621 8.350 -1.729 RESID 130 (F): N 121.265 121.265 122.362 -1.097 RESID 130 (F): HA 4.265 4.265 4.524 -0.259 RESID 130 (F): C 177.165 177.165 176.928 0.237 RESID 130 (F): CA 61.025 61.025 61.798 -0.773 RESID 130 (F): CB 39.731 39.731 39.411 0.320 RESID 130 (F): H 7.787 7.787 8.812 -1.025 RESID 131 (R): N 119.461 119.461 118.584 0.877 RESID 131 (R): HA 3.468 3.468 3.886 -0.418 RESID 131 (R): C 178.925 178.925 178.164 0.761 RESID 131 (R): CA 59.998 59.998 59.218 0.781 RESID 131 (R): CB 30.125 30.125 29.525 0.600 RESID 131 (R): H 8.896 8.896 8.593 0.303 RESID 132 (A): N 121.581 121.581 123.107 -1.526 RESID 132 (A): HA 4.075 4.075 4.396 -0.321 RESID 132 (A): C 180.711 180.711 179.390 1.321 RESID 132 (A): CA 54.921 54.921 54.297 0.625 RESID 132 (A): CB 17.632 17.632 18.589 -0.957 RESID 132 (A): H 7.396 7.396 7.383 0.013 RESID 133 (L): N 119.857 119.857 119.755 0.102 RESID 133 (L): HA 4.048 4.048 4.053 -0.005 RESID 133 (L): C 179.789 179.789 178.237 1.552 RESID 133 (L): CA 57.419 57.419 57.878 -0.459 RESID 133 (L): CB 42.038 42.038 41.742 0.296 RESID 133 (L): H 7.583 7.583 8.173 -0.590 RESID 134 (C): N 115.570 115.570 117.006 -1.436 RESID 134 (C): HA 3.823 3.823 4.084 -0.261 RESID 134 (C): C 178.409 178.409 176.412 1.997 RESID 134 (C): CA 64.044 64.044 63.532 0.512 RESID 134 (C): CB 26.908 26.908 26.895 0.013 RESID 134 (C): H 7.861 7.861 8.193 -0.332 RESID 135 (E): N 124.038 124.038 122.218 1.820 RESID 135 (E): HA 3.934 3.934 4.101 -0.167 RESID 135 (E): C 178.661 178.661 178.428 0.233 RESID 135 (E): CA 58.914 58.914 59.196 -0.282 RESID 135 (E): CB 29.255 29.255 29.463 -0.208 RESID 135 (E): H 7.791 7.791 7.783 0.008 RESID 136 (L): N 120.552 120.552 120.985 -0.433 RESID 136 (L): HA 3.857 3.857 4.013 -0.156 RESID 136 (L): C 179.347 179.347 178.957 0.390 RESID 136 (L): CA 57.596 57.596 57.942 -0.346 RESID 136 (L): CB 41.456 41.456 41.457 -0.001 RESID 136 (L): H 7.440 7.440 7.979 -0.539 RESID 137 (E): N 114.580 114.580 117.250 -2.670 RESID 137 (E): HA 3.811 3.811 3.897 -0.086 RESID 137 (E): C 177.943 177.943 178.332 -0.389 RESID 137 (E): CA 56.935 56.935 58.168 -1.233 RESID 137 (E): CB 29.097 29.097 29.153 -0.056 RESID 137 (E): H 7.363 7.363 7.551 -0.188 RESID 138 (S): N 110.577 110.577 112.992 -2.415 RESID 138 (S): HA 4.103 4.103 4.270 -0.167 RESID 138 (S): C 175.808 175.808 175.240 0.568 RESID 138 (S): CA 59.314 59.314 58.279 1.035 RESID 138 (S): CB 66.341 66.341 64.135 2.206 RESID 138 (S): H 7.731 7.731 8.116 -0.385 RESID 139 (G): N 112.370 112.370 108.968 3.402 RESID 139 (G): C 174.111 174.111 173.832 0.279 RESID 139 (G): CA 45.527 45.527 45.608 -0.081 RESID 139 (G): H 7.997 7.997 7.800 0.197 RESID 140 (I): N 123.665 123.665 114.406 9.259 RESID 140 (I): HA 4.147 4.147 4.646 -0.499 RESID 140 (I): CA 58.157 58.157 57.439 0.718 RESID 140 (I): CB 38.769 38.769 39.847 -1.078 RESID 140 (I): H 8.039 8.039 7.515 0.524 RESID 141 (P): HA 4.039 4.039 4.672 -0.633 RESID 141 (P): C 178.482 178.482 177.462 1.020 RESID 141 (P): CA 62.804 62.804 62.467 0.337 RESID 141 (P): CB 31.975 31.975 31.921 0.054 RESID 142 (A): N 128.827 128.827 128.061 0.766 RESID 142 (A): HA 4.058 4.058 4.160 -0.102 RESID 142 (A): C 180.067 180.067 179.427 0.640 RESID 142 (A): CA 53.983 53.983 54.720 -0.737 RESID 142 (A): CB 18.781 18.781 18.898 -0.116 RESID 142 (A): H 9.166 9.166 9.148 0.018 RESID 143 (A): N 118.038 118.038 119.664 -1.626 RESID 143 (A): HA 4.079 4.079 4.147 -0.068 RESID 143 (A): C 178.775 178.775 178.432 0.343 RESID 143 (A): CA 54.036 54.036 54.065 -0.029 RESID 143 (A): CB 18.655 18.655 18.747 -0.092 RESID 143 (A): H 8.494 8.494 8.531 -0.037 RESID 144 (E): N 114.118 114.118 116.966 -2.848 RESID 144 (E): HA 4.397 4.397 4.556 -0.159 RESID 144 (E): C 176.061 176.061 175.231 0.830 RESID 144 (E): CA 54.972 54.972 55.612 -0.640 RESID 144 (E): CB 30.716 30.716 30.195 0.521 RESID 144 (E): H 7.722 7.722 7.830 -0.108 RESID 145 (S): N 113.079 113.079 113.533 -0.454 RESID 145 (S): HA 4.591 4.591 5.039 -0.448 RESID 145 (S): C 173.880 173.880 173.633 0.247 RESID 145 (S): CA 57.641 57.641 56.567 1.074 RESID 145 (S): CB 64.948 64.948 66.051 -1.103 RESID 145 (S): H 7.335 7.335 7.442 -0.107 RESID 146 (Q): N 121.084 121.084 120.267 0.817 RESID 146 (Q): HA 4.507 4.507 4.764 -0.257 RESID 146 (Q): C 174.580 174.580 174.183 0.397 RESID 146 (Q): CA 54.282 54.282 55.092 -0.810 RESID 146 (Q): CB 31.119 31.119 32.566 -1.447 RESID 146 (Q): H 8.729 8.729 8.741 -0.012 RESID 147 (I): N 125.168 125.168 125.350 -0.182 RESID 147 (I): HA 4.896 4.896 4.798 0.098 RESID 147 (I): C 175.032 175.032 173.910 1.122 RESID 147 (I): CA 59.471 59.471 59.955 -0.484 RESID 147 (I): CB 38.420 38.420 40.548 -2.128 RESID 147 (I): H 8.883 8.883 8.792 0.091 RESID 148 (V): N 128.681 128.681 128.761 -0.080 RESID 148 (V): HA 4.450 4.450 4.839 -0.389 RESID 148 (V): C 174.563 174.563 173.691 0.872 RESID 148 (V): CA 60.788 60.788 60.328 0.459 RESID 148 (V): CB 34.290 34.290 35.138 -0.848 RESID 148 (V): H 9.540 9.540 9.149 0.391 RESID 149 (Y): N 126.782 126.782 126.470 0.312 RESID 149 (Y): HA 4.954 4.954 4.929 0.025 RESID 149 (Y): C 174.821 174.821 174.534 0.287 RESID 149 (Y): CA 55.326 55.326 56.453 -1.127 RESID 149 (Y): CB 41.734 41.734 42.282 -0.548 RESID 149 (Y): H 8.531 8.531 9.065 -0.534 RESID 150 (A): N 133.938 133.938 131.174 2.764 RESID 150 (A): HA 3.566 3.566 3.675 -0.109 RESID 150 (A): C 176.721 176.721 176.112 0.609 RESID 150 (A): CA 52.615 52.615 52.733 -0.118 RESID 150 (A): CB 15.629 15.629 17.144 -1.515 RESID 150 (A): H 8.859 8.859 9.168 -0.309 RESID 151 (E): N 106.551 106.551 112.253 -5.702 RESID 151 (E): HA 3.427 3.427 3.851 -0.424 RESID 151 (E): C 175.774 175.774 175.831 -0.057 RESID 151 (E): CA 57.574 57.574 57.678 -0.104 RESID 151 (E): CB 27.549 27.549 28.366 -0.817 RESID 151 (E): H 8.234 8.234 8.640 -0.406 RESID 152 (R): N 122.088 122.088 118.410 3.678 RESID 152 (R): HA 4.861 4.861 4.831 0.030 RESID 152 (R): CA 52.541 52.541 52.987 -0.446 RESID 152 (R): CB 31.736 31.736 32.078 -0.342 RESID 152 (R): H 7.940 7.940 7.835 0.105 RESID 153 (P): HA 4.828 4.828 4.768 0.060 RESID 153 (P): C 177.060 177.060 176.760 0.300 RESID 153 (P): CA 61.661 61.661 62.596 -0.935 RESID 153 (P): CB 31.416 31.416 32.520 -1.104 RESID 154 (L): N 125.156 125.156 124.841 0.315 RESID 154 (L): HA 4.281 4.281 4.531 -0.250 RESID 154 (L): C 177.761 177.761 177.255 0.506 RESID 154 (L): CA 53.544 53.544 54.208 -0.664 RESID 154 (L): CB 39.677 39.677 39.283 0.394 RESID 154 (L): H 8.886 8.886 8.400 0.486 RESID 155 (T): N 111.734 111.734 114.084 -2.350 RESID 155 (T): HA 4.334 4.334 4.173 0.161 RESID 155 (T): C 174.355 174.355 175.801 -1.446 RESID 155 (T): CA 61.826 61.826 64.426 -2.600 RESID 155 (T): CB 69.814 69.814 69.092 0.722 RESID 155 (T): H 8.000 8.000 8.172 -0.172 RESID 156 (D): N 121.645 121.645 124.462 -2.817 RESID 156 (D): HA 4.881 4.881 4.879 0.002 RESID 156 (D): CA 52.666 52.666 53.747 -1.081 RESID 156 (D): CB 40.535 40.535 40.371 0.164 RESID 156 (D): H 7.662 7.662 8.036 -0.374 RESID 157 (N): HA 4.585 4.585 4.601 -0.016 RESID 157 (N): C 176.048 176.048 176.028 0.020 RESID 157 (N): CA 54.889 54.889 55.886 -0.997 RESID 157 (N): CB 38.879 38.879 38.391 0.488 RESID 158 (H): N 116.116 116.116 117.724 -1.608 RESID 158 (H): HA 4.910 4.910 4.419 0.491 RESID 158 (H): C 174.432 174.432 174.954 -0.522 RESID 158 (H): CA 55.464 55.464 56.307 -0.843 RESID 158 (H): CB 28.919 28.919 29.902 -0.983 RESID 158 (H): H 8.422 8.422 8.337 0.085 RESID 159 (R): N 120.591 120.591 119.402 1.189 RESID 159 (R): HA 4.292 4.292 4.219 0.073 RESID 159 (R): C 176.068 176.068 175.929 0.139 RESID 159 (R): CA 54.829 54.829 56.324 -1.495 RESID 159 (R): CB 31.660 31.660 31.233 0.427 RESID 159 (R): H 7.092 7.092 7.460 -0.368 RESID 160 (S): N 118.074 118.074 116.021 2.053 RESID 160 (S): HA 4.947 4.947 5.031 -0.084 RESID 160 (S): C 176.459 176.459 175.929 0.530 RESID 160 (S): CA 56.232 56.232 56.999 -0.767 RESID 160 (S): CB 65.085 65.085 65.369 -0.284 RESID 160 (S): H 8.658 8.658 8.144 0.514 RESID 161 (L): N 119.816 119.816 120.715 -0.899 RESID 161 (L): HA 3.948 3.948 4.154 -0.206 RESID 161 (L): C 180.140 180.140 178.911 1.229 RESID 161 (L): CA 58.003 58.003 57.970 0.033 RESID 161 (L): CB 39.545 39.545 41.195 -1.650 RESID 161 (L): H 8.404 8.404 8.506 -0.102 RESID 162 (A): N 119.775 119.775 121.057 -1.282 RESID 162 (A): HA 4.034 4.034 4.033 0.001 RESID 162 (A): C 182.331 182.331 179.880 2.451 RESID 162 (A): CA 54.506 54.506 54.808 -0.302 RESID 162 (A): CB 17.924 17.924 18.166 -0.242 RESID 162 (A): H 8.637 8.637 8.463 0.174 RESID 163 (S): N 116.587 116.587 114.953 1.634 RESID 163 (S): HA 4.076 4.076 4.232 -0.156 RESID 163 (S): C 177.404 177.404 175.330 2.074 RESID 163 (S): CA 60.665 60.665 61.240 -0.575 RESID 163 (S): CB 62.215 62.215 63.126 -0.911 RESID 163 (S): H 8.140 8.140 7.760 0.380 RESID 164 (Y): N 120.891 120.891 118.561 2.330 RESID 164 (Y): HA 4.465 4.465 4.542 -0.077 RESID 164 (Y): C 175.911 175.911 176.058 -0.147 RESID 164 (Y): CA 59.970 59.970 58.352 1.618 RESID 164 (Y): CB 39.150 39.150 39.364 -0.214 RESID 164 (Y): H 7.635 7.635 7.705 -0.070 RESID 165 (G): N 106.365 106.365 107.091 -0.726 RESID 165 (G): C 173.834 173.834 174.697 -0.863 RESID 165 (G): CA 44.773 44.773 45.341 -0.568 RESID 165 (G): H 7.868 7.868 7.665 0.203 RESID 166 (L): N 119.882 119.882 120.897 -1.015 RESID 166 (L): HA 3.905 3.905 3.857 0.048 RESID 166 (L): C 175.688 175.688 176.509 -0.821 RESID 166 (L): CA 55.780 55.780 54.743 1.037 RESID 166 (L): CB 42.281 42.281 40.266 2.015 RESID 166 (L): H 6.595 6.595 7.882 -1.287 RESID 167 (K): N 119.566 119.566 122.792 -3.226 RESID 167 (K): HA 4.447 4.447 4.212 0.235 RESID 167 (K): C 174.800 174.800 176.293 -1.493 RESID 167 (K): CA 53.843 53.843 55.877 -2.034 RESID 167 (K): CB 35.493 35.493 33.192 2.301 RESID 167 (K): H 8.570 8.570 8.023 0.547 RESID 168 (D): N 116.485 116.485 119.954 -3.469 RESID 168 (D): HA 4.140 4.140 4.397 -0.257 RESID 168 (D): C 177.544 177.544 177.762 -0.218 RESID 168 (D): CA 56.207 56.207 55.078 1.129 RESID 168 (D): CB 42.007 42.007 40.061 1.946 RESID 168 (D): H 8.054 8.054 8.358 -0.304 RESID 169 (G): N 114.942 114.942 114.482 0.460 RESID 169 (G): C 175.186 175.186 174.692 0.494 RESID 169 (G): CA 44.889 44.889 44.902 -0.013 RESID 169 (G): H 9.146 9.146 9.080 0.066 RESID 170 (D): N 122.110 122.110 121.755 0.355 RESID 170 (D): HA 4.731 4.731 4.920 -0.189 RESID 170 (D): C 174.550 174.550 175.112 -0.562 RESID 170 (D): CA 54.913 54.913 54.659 0.254 RESID 170 (D): CB 42.308 42.308 43.112 -0.804 RESID 170 (D): H 8.001 8.001 8.026 -0.025 RESID 171 (V): N 117.379 117.379 120.683 -3.304 RESID 171 (V): HA 5.072 5.072 4.790 0.282 RESID 171 (V): C 176.316 176.316 175.329 0.987 RESID 171 (V): CA 59.735 59.735 61.398 -1.663 RESID 171 (V): CB 34.001 34.001 33.433 0.568 RESID 171 (V): H 7.962 7.962 8.374 -0.412 RESID 172 (V): N 122.434 122.434 126.254 -3.820 RESID 172 (V): HA 4.660 4.660 4.501 0.159 RESID 172 (V): C 173.454 173.454 174.885 -1.431 RESID 172 (V): CA 59.462 59.462 61.206 -1.744 RESID 172 (V): CB 34.809 34.809 33.947 0.862 RESID 172 (V): H 8.931 8.931 9.119 -0.188 RESID 173 (I): N 124.245 124.245 125.965 -1.720 RESID 173 (I): HA 5.041 5.041 4.866 0.175 RESID 173 (I): C 174.643 174.643 174.329 0.314 RESID 173 (I): CA 59.098 59.098 60.078 -0.980 RESID 173 (I): CB 39.799 39.799 39.849 -0.049 RESID 173 (I): H 8.647 8.647 9.221 -0.574 RESID 174 (L): N 129.949 129.949 128.558 1.391 RESID 174 (L): HA 5.218 5.218 5.255 -0.037 RESID 174 (L): C 175.100 175.100 174.503 0.597 RESID 174 (L): CA 53.187 53.187 52.994 0.193 RESID 174 (L): CB 45.157 45.157 45.855 -0.698 RESID 174 (L): H 8.906 8.906 9.177 -0.271 RESID 175 (R): N 124.110 124.110 124.402 -0.292 RESID 175 (R): HA 5.037 5.037 5.283 -0.246 RESID 175 (R): C 174.849 174.849 174.645 0.204 RESID 175 (R): CA 54.087 54.087 54.785 -0.697 RESID 175 (R): CB 32.882 32.882 33.575 -0.693 RESID 175 (R): H 8.995 8.995 9.151 -0.156 N HA C CA CB H RESID 96 (I): 9.266 -0.281 0.375 -0.635 -0.748 -0.268 RESID 97 (E): 3.856 -0.018 0.553 -0.652 -0.136 0.376 RESID 98 (G): 1.918 ----- 0.646 0.087 ----- 0.249 RESID 99 (R): 3.255 0.248 1.285 -1.034 1.891 -0.291 RESID 100 (H): 6.167 -0.232 0.121 1.080 0.493 1.022 RESID 101 (M): 2.598 -0.446 -0.984 0.018 -0.762 -0.340 RESID 102 (L): 4.193 -0.479 2.288 -0.160 -2.377 0.660 RESID 103 (L): 0.028 0.051 0.587 -0.752 -1.311 -0.558 RESID 104 (T): 0.764 -0.364 -1.512 -0.016 -0.168 -0.486 RESID 105 (V): 1.225 -0.169 1.031 -1.147 -1.835 0.003 RESID 106 (Y): -2.224 -0.175 0.662 0.786 -1.282 -0.720 RESID 107 (C): -4.541 0.355 0.965 -0.160 -0.322 -0.334 RESID 108 (V): -1.233 0.321 2.345 -0.098 -0.756 -0.399 RESID 109 (R): -0.738 -0.265 2.260 1.431 -2.258 -0.122 RESID 110 (R): -2.484 -0.040 0.427 -0.345 -0.762 -0.260 RESID 111 (D): -1.658 -0.282 0.771 -0.585 -0.485 -0.445 RESID 112 (L): -4.384 -0.394 0.587 1.142 -1.358 0.254 RESID 113 (S): 3.985 -0.209 -1.273 0.589 0.685 0.055 RESID 114 (E): -1.206 0.974 1.520 -1.315 2.590 0.672 RESID 115 (V): -1.231 -0.106 -0.569 -0.518 -0.839 -0.163 RESID 116 (T): -1.206 0.012 0.254 0.360 0.779 0.098 RESID 117 (F): -0.813 -0.086 -0.031 -0.822 -1.165 -0.392 RESID 118 (S): -0.845 0.095 0.307 -1.095 -1.193 0.189 RESID 119 (L): 0.033 -0.057 -0.221 -0.555 0.484 -0.236 RESID 120 (Q): 0.095 -0.168 0.846 -0.450 -0.682 -0.025 RESID 121 (V): -2.009 0.088 -0.079 -1.552 -0.401 0.093 RESID 122 (D): 0.934 -0.274 -0.751 -1.209 -1.040 -2.029 RESID 123 (A): 0.415 -0.289 -0.932 -0.110 -0.340 -0.410 RESID 124 (D): -3.480 -0.083 1.622 0.904 -0.693 -0.088 RESID 125 (F): 0.212 0.096 1.408 -2.230 -1.923 0.364 RESID 126 (E): -5.622 -0.042 1.607 -0.926 0.789 0.053 RESID 127 (L): -2.407 -0.228 1.563 0.975 1.075 -0.403 RESID 128 (H): -3.590 -0.095 0.515 -0.467 -0.179 0.849 RESID 129 (N): 2.043 -0.037 0.732 -0.425 0.710 -1.729 RESID 130 (F): -1.097 -0.259 0.237 -0.773 0.320 -1.025 RESID 131 (R): 0.877 -0.418 0.761 0.781 0.600 0.303 RESID 132 (A): -1.526 -0.321 1.321 0.625 -0.957 0.013 RESID 133 (L): 0.102 -0.005 1.552 -0.459 0.296 -0.590 RESID 134 (C): -1.436 -0.261 1.997 0.512 0.013 -0.332 RESID 135 (E): 1.820 -0.167 0.233 -0.282 -0.208 0.008 RESID 136 (L): -0.433 -0.156 0.390 -0.346 -0.001 -0.539 RESID 137 (E): -2.670 -0.086 -0.389 -1.233 -0.056 -0.188 RESID 138 (S): -2.415 -0.167 0.568 1.035 2.206 -0.385 RESID 139 (G): 3.402 ----- 0.279 -0.081 ----- 0.197 RESID 140 (I): 9.259 -0.499 ----- 0.718 -1.078 0.524 RESID 141 (P): ----- -0.633 1.020 0.337 0.054 ----- RESID 142 (A): 0.766 -0.102 0.640 -0.737 -0.116 0.018 RESID 143 (A): -1.626 -0.068 0.343 -0.029 -0.092 -0.037 RESID 144 (E): -2.848 -0.159 0.830 -0.640 0.521 -0.108 RESID 145 (S): -0.454 -0.448 0.247 1.074 -1.103 -0.107 RESID 146 (Q): 0.817 -0.257 0.397 -0.810 -1.447 -0.012 RESID 147 (I): -0.182 0.098 1.122 -0.484 -2.128 0.091 RESID 148 (V): -0.080 -0.389 0.872 0.459 -0.848 0.391 RESID 149 (Y): 0.312 0.025 0.287 -1.127 -0.548 -0.534 RESID 150 (A): 2.764 -0.109 0.609 -0.118 -1.515 -0.309 RESID 151 (E): -5.702 -0.424 -0.057 -0.104 -0.817 -0.406 RESID 152 (R): 3.678 0.030 ----- -0.446 -0.342 0.105 RESID 153 (P): ----- 0.060 0.300 -0.935 -1.104 ----- RESID 154 (L): 0.315 -0.250 0.506 -0.664 0.394 0.486 RESID 155 (T): -2.350 0.161 -1.446 -2.600 0.722 -0.172 RESID 156 (D): -2.817 0.002 ----- -1.081 0.164 -0.374 RESID 157 (N): ----- -0.016 0.020 -0.997 0.488 ----- RESID 158 (H): -1.608 0.491 -0.522 -0.843 -0.983 0.085 RESID 159 (R): 1.189 0.073 0.139 -1.495 0.427 -0.368 RESID 160 (S): 2.053 -0.084 0.530 -0.767 -0.284 0.514 RESID 161 (L): -0.899 -0.206 1.229 0.033 -1.650 -0.102 RESID 162 (A): -1.282 0.001 2.451 -0.302 -0.242 0.174 RESID 163 (S): 1.634 -0.156 2.074 -0.575 -0.911 0.380 RESID 164 (Y): 2.330 -0.077 -0.147 1.618 -0.214 -0.070 RESID 165 (G): -0.726 ----- -0.863 -0.568 ----- 0.203 RESID 166 (L): -1.015 0.048 -0.821 1.037 2.015 -1.287 RESID 167 (K): -3.226 0.235 -1.493 -2.034 2.301 0.547 RESID 168 (D): -3.469 -0.257 -0.218 1.129 1.946 -0.304 RESID 169 (G): 0.460 ----- 0.494 -0.013 ----- 0.066 RESID 170 (D): 0.355 -0.189 -0.562 0.254 -0.804 -0.025 RESID 171 (V): -3.304 0.282 0.987 -1.663 0.568 -0.412 RESID 172 (V): -3.820 0.159 -1.431 -1.744 0.862 -0.188 RESID 173 (I): -1.720 0.175 0.314 -0.980 -0.049 -0.574 RESID 174 (L): 1.391 -0.037 0.597 0.193 -0.698 -0.271 RESID 175 (R): -0.292 -0.246 0.204 -0.697 -0.693 -0.156 DATA CS_STAT_INFO N RMS: 2.796 ppm Count: 77 Average Difference: 0.158 +/- 2.810 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 84 Average Difference: 0.055 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 1.012 ppm Count: 78 Average Difference: -0.449 +/- 0.913 ppm DATA CS_STAT_INFO CA RMS: 0.913 ppm Count: 81 Average Difference: 0.312 +/- 0.863 ppm DATA CS_STAT_INFO CB RMS: 1.071 ppm Count: 77 Average Difference: 0.244 +/- 1.050 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 77 Average Difference: 0.124 +/- 0.492 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 173.556 1.922 RESID 95 (H): CA 56.175 56.175 54.914 1.261 RESID 95 (H): CB 30.684 30.684 31.004 -0.320 RESID 96 (I): N 123.708 123.708 117.658 6.050 RESID 96 (I): HA 3.996 3.996 4.852 -0.856 RESID 96 (I): C 176.138 176.138 174.535 1.603 RESID 96 (I): CA 60.581 60.581 60.327 0.254 RESID 96 (I): CB 38.432 38.432 41.239 -2.807 RESID 96 (I): H 8.059 8.059 8.655 -0.596 RESID 97 (E): N 125.458 125.458 122.608 2.850 RESID 97 (E): HA 4.513 4.513 5.289 -0.776 RESID 97 (E): C 177.116 177.116 175.623 1.493 RESID 97 (E): CA 56.439 56.439 55.681 0.758 RESID 97 (E): CB 30.017 30.017 32.352 -2.335 RESID 97 (E): H 8.444 8.444 9.356 -0.912 RESID 98 (G): N 110.618 110.618 109.184 1.434 RESID 98 (G): C 174.104 174.104 173.183 0.921 RESID 98 (G): CA 45.110 45.110 45.568 -0.458 RESID 98 (G): H 8.382 8.382 8.380 0.002 RESID 99 (R): N 120.507 120.507 120.822 -0.315 RESID 99 (R): HA 4.202 4.202 4.814 -0.612 RESID 99 (R): C 175.895 175.895 175.180 0.715 RESID 99 (R): CA 55.354 55.354 55.633 -0.279 RESID 99 (R): CB 30.396 30.396 31.458 -1.062 RESID 99 (R): H 8.133 8.133 8.568 -0.435 RESID 100 (H): N 119.799 119.799 121.699 -1.900 RESID 100 (H): HA 4.867 4.867 4.903 -0.036 RESID 100 (H): C 174.942 174.942 173.902 1.040 RESID 100 (H): CA 55.327 55.327 55.663 -0.336 RESID 100 (H): CB 31.634 31.634 33.264 -1.631 RESID 100 (H): H 7.957 7.957 8.509 -0.552 RESID 101 (M): N 119.170 119.170 117.790 1.380 RESID 101 (M): HA 4.538 4.538 4.886 -0.348 RESID 101 (M): C 172.869 172.869 173.568 -0.699 RESID 101 (M): CA 54.364 54.364 54.507 -0.143 RESID 101 (M): CB 35.740 35.740 36.945 -1.205 RESID 101 (M): H 8.809 8.809 9.054 -0.245 RESID 102 (L): N 125.664 125.664 121.938 3.726 RESID 102 (L): HA 4.917 4.917 5.457 -0.540 RESID 102 (L): C 176.723 176.723 174.414 2.309 RESID 102 (L): CA 53.679 53.679 53.869 -0.190 RESID 102 (L): CB 42.939 42.939 45.208 -2.269 RESID 102 (L): H 9.121 9.121 8.453 0.668 RESID 103 (L): N 125.678 125.678 126.113 -0.435 RESID 103 (L): HA 4.978 4.978 5.119 -0.141 RESID 103 (L): C 176.426 176.426 176.000 0.426 RESID 103 (L): CA 52.540 52.540 53.193 -0.653 RESID 103 (L): CB 44.909 44.909 46.112 -1.203 RESID 103 (L): H 8.747 8.747 9.120 -0.373 RESID 104 (T): N 119.440 119.440 118.364 1.076 RESID 104 (T): HA 4.417 4.417 4.804 -0.387 RESID 104 (T): C 171.950 171.950 173.736 -1.786 RESID 104 (T): CA 62.365 62.365 62.339 0.026 RESID 104 (T): CB 69.608 69.608 69.853 -0.245 RESID 104 (T): H 8.416 8.416 8.987 -0.571 RESID 105 (V): N 127.426 127.426 124.050 3.376 RESID 105 (V): HA 4.559 4.559 4.438 0.121 RESID 105 (V): C 174.685 174.685 173.359 1.326 RESID 105 (V): CA 60.031 60.031 61.130 -1.099 RESID 105 (V): CB 31.897 31.897 34.227 -2.330 RESID 105 (V): H 8.956 8.956 8.961 -0.005 RESID 106 (Y): N 127.513 127.513 128.986 -1.473 RESID 106 (Y): HA 4.801 4.801 4.968 -0.167 RESID 106 (Y): C 174.460 174.460 173.961 0.499 RESID 106 (Y): CA 55.620 55.620 56.117 -0.497 RESID 106 (Y): CB 38.878 38.878 40.680 -1.802 RESID 106 (Y): H 8.693 8.693 9.120 -0.427 RESID 107 (C): N 124.214 124.214 126.961 -2.747 RESID 107 (C): HA 5.482 5.482 5.044 0.438 RESID 107 (C): C 174.009 174.009 173.527 0.482 RESID 107 (C): CA 56.129 56.129 58.238 -2.109 RESID 107 (C): CB 28.919 28.919 28.779 0.141 RESID 107 (C): H 8.931 8.931 9.096 -0.165 RESID 108 (V): N 127.025 127.025 125.400 1.625 RESID 108 (V): HA 4.487 4.487 4.643 -0.156 RESID 108 (V): C 176.608 176.608 174.525 2.083 RESID 108 (V): CA 61.041 61.041 61.499 -0.458 RESID 108 (V): CB 33.145 33.145 33.492 -0.347 RESID 108 (V): H 8.619 8.619 9.308 -0.689 RESID 109 (R): N 124.574 124.574 126.338 -1.764 RESID 109 (R): HA 4.353 4.353 4.824 -0.471 RESID 109 (R): C 178.919 178.919 176.673 2.246 RESID 109 (R): CA 56.248 56.248 54.407 1.841 RESID 109 (R): CB 31.000 31.000 32.829 -1.829 RESID 109 (R): H 8.626 8.626 8.848 -0.222 RESID 110 (R): N 121.981 121.981 122.271 -0.290 RESID 110 (R): HA 3.975 3.975 4.215 -0.240 RESID 110 (R): C 176.883 176.883 176.345 0.538 RESID 110 (R): CA 58.415 58.415 58.522 -0.107 RESID 110 (R): CB 29.350 29.350 29.827 -0.477 RESID 110 (R): H 8.600 8.600 8.730 -0.130 RESID 111 (D): N 115.829 115.829 119.039 -3.210 RESID 111 (D): HA 4.328 4.328 4.704 -0.376 RESID 111 (D): C 176.670 176.670 175.528 1.142 RESID 111 (D): CA 53.132 53.132 52.908 0.224 RESID 111 (D): CB 39.193 39.193 40.179 -0.986 RESID 111 (D): H 7.618 7.618 8.012 -0.394 RESID 112 (L): N 113.260 113.260 118.401 -5.141 RESID 112 (L): HA 3.784 3.784 4.225 -0.441 RESID 112 (L): C 177.162 177.162 176.295 0.867 RESID 112 (L): CA 56.737 56.737 55.858 0.879 RESID 112 (L): CB 38.223 38.223 39.536 -1.313 RESID 112 (L): H 8.031 8.031 7.699 0.332 RESID 113 (S): N 116.989 116.989 113.576 3.413 RESID 113 (S): HA 4.267 4.267 4.557 -0.290 RESID 113 (S): C 173.074 173.074 174.835 -1.761 RESID 113 (S): CA 58.927 58.927 57.989 0.938 RESID 113 (S): CB 63.590 63.590 63.355 0.235 RESID 113 (S): H 8.226 8.226 8.109 0.117 RESID 114 (E): N 118.423 118.423 121.546 -3.123 RESID 114 (E): HA 5.445 5.445 4.549 0.896 RESID 114 (E): C 176.914 176.914 174.622 2.292 RESID 114 (E): CA 54.456 54.456 55.821 -1.365 RESID 114 (E): CB 33.419 33.419 30.885 2.534 RESID 114 (E): H 8.278 8.278 7.764 0.514 RESID 115 (V): N 120.536 120.536 121.025 -0.489 RESID 115 (V): HA 4.476 4.476 4.436 0.040 RESID 115 (V): C 173.316 173.316 173.448 -0.132 RESID 115 (V): CA 60.669 60.669 60.691 -0.022 RESID 115 (V): CB 35.186 35.186 34.523 0.663 RESID 115 (V): H 8.591 8.591 8.492 0.099 RESID 116 (T): N 120.039 120.039 119.997 0.042 RESID 116 (T): HA 5.472 5.472 5.081 0.391 RESID 116 (T): C 173.805 173.805 173.270 0.535 RESID 116 (T): CA 59.714 59.714 59.482 0.232 RESID 116 (T): CB 70.772 70.772 69.731 1.040 RESID 116 (T): H 8.286 8.286 7.937 0.349 RESID 117 (F): N 121.867 121.867 122.450 -0.583 RESID 117 (F): HA 4.894 4.894 4.948 -0.054 RESID 117 (F): C 172.895 172.895 172.988 -0.093 RESID 117 (F): CA 55.477 55.477 56.422 -0.945 RESID 117 (F): CB 40.117 40.117 40.734 -0.617 RESID 117 (F): H 8.370 8.370 8.495 -0.125 RESID 118 (S): N 114.737 114.737 115.173 -0.436 RESID 118 (S): HA 5.466 5.466 5.417 0.049 RESID 118 (S): C 173.624 173.624 173.335 0.289 RESID 118 (S): CA 56.619 56.619 57.870 -1.251 RESID 118 (S): CB 65.014 65.014 66.388 -1.374 RESID 118 (S): H 8.637 8.637 8.480 0.157 RESID 119 (L): N 123.080 123.080 122.704 0.376 RESID 119 (L): HA 4.697 4.697 4.798 -0.101 RESID 119 (L): C 174.640 174.640 175.130 -0.490 RESID 119 (L): CA 53.535 53.535 53.903 -0.368 RESID 119 (L): CB 46.771 46.771 45.716 1.055 RESID 119 (L): H 9.007 9.007 9.251 -0.244 RESID 120 (Q): N 123.739 123.739 123.574 0.165 RESID 120 (Q): HA 5.006 5.006 5.090 -0.084 RESID 120 (Q): C 175.709 175.709 174.912 0.797 RESID 120 (Q): CA 54.483 54.483 55.114 -0.631 RESID 120 (Q): CB 29.297 29.297 29.971 -0.674 RESID 120 (Q): H 8.479 8.479 8.535 -0.056 RESID 121 (V): N 118.873 118.873 120.909 -2.036 RESID 121 (V): HA 4.382 4.382 4.031 0.351 RESID 121 (V): C 173.572 173.572 173.033 0.539 RESID 121 (V): CA 58.134 58.134 59.689 -1.555 RESID 121 (V): CB 35.283 35.283 35.698 -0.415 RESID 121 (V): H 8.846 8.846 8.731 0.115 RESID 122 (D): N 121.269 121.269 120.050 1.219 RESID 122 (D): HA 4.466 4.466 4.265 0.201 RESID 122 (D): C 176.911 176.911 177.227 -0.316 RESID 122 (D): CA 52.878 52.878 53.144 -0.266 RESID 122 (D): CB 41.943 41.943 42.741 -0.798 RESID 122 (D): H 6.289 6.289 7.915 -1.626 RESID 123 (A): N 126.066 126.066 125.007 1.059 RESID 123 (A): HA 3.777 3.777 4.057 -0.280 RESID 123 (A): C 177.018 177.018 177.899 -0.881 RESID 123 (A): CA 54.607 54.607 54.468 0.139 RESID 123 (A): CB 18.923 18.923 19.252 -0.329 RESID 123 (A): H 8.468 8.468 8.735 -0.267 RESID 124 (D): N 112.700 112.700 116.108 -3.408 RESID 124 (D): HA 4.662 4.662 4.731 -0.069 RESID 124 (D): C 177.275 177.275 175.689 1.586 RESID 124 (D): CA 53.813 53.813 52.641 1.172 RESID 124 (D): CB 40.198 40.198 40.939 -0.741 RESID 124 (D): H 8.342 8.342 8.455 -0.113 RESID 125 (F): N 121.605 121.605 121.534 0.071 RESID 125 (F): HA 4.511 4.511 4.393 0.118 RESID 125 (F): C 176.641 176.641 175.202 1.439 RESID 125 (F): CA 56.208 56.208 58.395 -2.187 RESID 125 (F): CB 38.709 38.709 40.217 -1.508 RESID 125 (F): H 7.806 7.806 7.334 0.472 RESID 126 (E): N 120.745 120.745 126.497 -5.752 RESID 126 (E): HA 4.217 4.217 4.329 -0.112 RESID 126 (E): C 179.341 179.341 177.537 1.804 RESID 126 (E): CA 55.994 55.994 56.823 -0.829 RESID 126 (E): CB 30.893 30.893 30.434 0.459 RESID 126 (E): H 8.452 8.452 8.215 0.237 RESID 127 (L): N 123.653 123.653 124.494 -0.841 RESID 127 (L): HA 4.004 4.004 4.212 -0.208 RESID 127 (L): C 179.438 179.438 178.547 0.891 RESID 127 (L): CA 58.474 58.474 57.568 0.906 RESID 127 (L): CB 43.065 43.065 41.069 1.996 RESID 127 (L): H 8.395 8.395 8.734 -0.339 RESID 128 (H): N 116.073 116.073 119.819 -3.746 RESID 128 (H): HA 4.001 4.001 4.056 -0.055 RESID 128 (H): C 177.697 177.697 177.421 0.276 RESID 128 (H): CA 59.863 59.863 60.658 -0.795 RESID 128 (H): CB 29.995 29.995 30.077 -0.082 RESID 128 (H): H 8.911 8.911 8.271 0.640 RESID 129 (N): N 118.835 118.835 117.365 1.470 RESID 129 (N): HA 4.298 4.298 4.499 -0.201 RESID 129 (N): C 177.857 177.857 177.830 0.027 RESID 129 (N): CA 55.210 55.210 56.047 -0.837 RESID 129 (N): CB 38.223 38.223 37.799 0.424 RESID 129 (N): H 6.621 6.621 8.225 -1.604 RESID 130 (F): N 121.265 121.265 122.485 -1.220 RESID 130 (F): HA 4.265 4.265 4.544 -0.279 RESID 130 (F): C 177.165 177.165 177.256 -0.091 RESID 130 (F): CA 61.025 61.025 61.715 -0.690 RESID 130 (F): CB 39.731 39.731 39.273 0.458 RESID 130 (F): H 7.787 7.787 8.725 -0.938 RESID 131 (R): N 119.461 119.461 118.737 0.724 RESID 131 (R): HA 3.468 3.468 3.783 -0.315 RESID 131 (R): C 178.925 178.925 178.465 0.460 RESID 131 (R): CA 59.998 59.998 59.477 0.521 RESID 131 (R): CB 30.125 30.125 29.861 0.264 RESID 131 (R): H 8.896 8.896 8.667 0.229 RESID 132 (A): N 121.581 121.581 123.759 -2.178 RESID 132 (A): HA 4.075 4.075 4.123 -0.048 RESID 132 (A): C 180.711 180.711 179.455 1.256 RESID 132 (A): CA 54.921 54.921 54.852 0.069 RESID 132 (A): CB 17.632 17.632 18.660 -1.028 RESID 132 (A): H 7.396 7.396 7.729 -0.333 RESID 133 (L): N 119.857 119.857 119.652 0.205 RESID 133 (L): HA 4.048 4.048 4.167 -0.119 RESID 133 (L): C 179.789 179.789 178.250 1.539 RESID 133 (L): CA 57.419 57.419 57.645 -0.226 RESID 133 (L): CB 42.038 42.038 41.827 0.211 RESID 133 (L): H 7.583 7.583 8.304 -0.721 RESID 134 (C): N 115.570 115.570 118.022 -2.452 RESID 134 (C): HA 3.823 3.823 4.082 -0.259 RESID 134 (C): C 178.409 178.409 177.020 1.389 RESID 134 (C): CA 64.044 64.044 63.121 0.923 RESID 134 (C): CB 26.908 26.908 26.099 0.810 RESID 134 (C): H 7.861 7.861 8.260 -0.399 RESID 135 (E): N 124.038 124.038 121.950 2.088 RESID 135 (E): HA 3.934 3.934 4.043 -0.109 RESID 135 (E): C 178.661 178.661 178.814 -0.153 RESID 135 (E): CA 58.914 58.914 59.358 -0.444 RESID 135 (E): CB 29.255 29.255 29.477 -0.222 RESID 135 (E): H 7.791 7.791 7.991 -0.200 RESID 136 (L): N 120.552 120.552 120.196 0.356 RESID 136 (L): HA 3.857 3.857 3.970 -0.113 RESID 136 (L): C 179.347 179.347 178.877 0.470 RESID 136 (L): CA 57.596 57.596 58.016 -0.420 RESID 136 (L): CB 41.456 41.456 42.064 -0.608 RESID 136 (L): H 7.440 7.440 7.896 -0.456 RESID 137 (E): N 114.580 114.580 117.415 -2.835 RESID 137 (E): HA 3.811 3.811 3.988 -0.177 RESID 137 (E): C 177.943 177.943 178.272 -0.329 RESID 137 (E): CA 56.935 56.935 58.348 -1.413 RESID 137 (E): CB 29.097 29.097 29.587 -0.490 RESID 137 (E): H 7.363 7.363 7.874 -0.511 RESID 138 (S): N 110.577 110.577 112.448 -1.871 RESID 138 (S): HA 4.103 4.103 4.208 -0.105 RESID 138 (S): C 175.808 175.808 176.101 -0.293 RESID 138 (S): CA 59.314 59.314 58.839 0.475 RESID 138 (S): CB 66.341 66.341 65.083 1.258 RESID 138 (S): H 7.731 7.731 8.038 -0.307 RESID 139 (G): N 112.370 112.370 112.149 0.221 RESID 139 (G): C 174.111 174.111 173.966 0.145 RESID 139 (G): CA 45.527 45.527 45.496 0.031 RESID 139 (G): H 7.997 7.997 8.269 -0.272 RESID 140 (I): N 123.665 123.665 117.657 6.008 RESID 140 (I): HA 4.147 4.147 4.573 -0.426 RESID 140 (I): CA 58.157 58.157 57.643 0.514 RESID 140 (I): CB 38.769 38.769 39.267 -0.498 RESID 140 (I): H 8.039 8.039 7.417 0.622 RESID 141 (P): HA 4.039 4.039 4.576 -0.537 RESID 141 (P): C 178.482 178.482 177.398 1.084 RESID 141 (P): CA 62.804 62.804 62.550 0.254 RESID 141 (P): CB 31.975 31.975 31.996 -0.021 RESID 142 (A): N 128.827 128.827 129.879 -1.052 RESID 142 (A): HA 4.058 4.058 3.995 0.063 RESID 142 (A): C 180.067 180.067 178.900 1.167 RESID 142 (A): CA 53.983 53.983 54.642 -0.659 RESID 142 (A): CB 18.781 18.781 18.464 0.317 RESID 142 (A): H 9.166 9.166 9.348 -0.182 RESID 143 (A): N 118.038 118.038 120.333 -2.295 RESID 143 (A): HA 4.079 4.079 4.081 -0.002 RESID 143 (A): C 178.775 178.775 178.524 0.251 RESID 143 (A): CA 54.036 54.036 54.148 -0.112 RESID 143 (A): CB 18.655 18.655 18.682 -0.027 RESID 143 (A): H 8.494 8.494 8.420 0.074 RESID 144 (E): N 114.118 114.118 116.828 -2.710 RESID 144 (E): HA 4.397 4.397 4.505 -0.108 RESID 144 (E): C 176.061 176.061 175.418 0.643 RESID 144 (E): CA 54.972 54.972 55.663 -0.691 RESID 144 (E): CB 30.716 30.716 30.189 0.527 RESID 144 (E): H 7.722 7.722 7.908 -0.186 RESID 145 (S): N 113.079 113.079 114.422 -1.343 RESID 145 (S): HA 4.591 4.591 5.201 -0.610 RESID 145 (S): C 173.880 173.880 172.793 1.087 RESID 145 (S): CA 57.641 57.641 57.261 0.379 RESID 145 (S): CB 64.948 64.948 66.810 -1.862 RESID 145 (S): H 7.335 7.335 7.678 -0.343 RESID 146 (Q): N 121.084 121.084 118.900 2.184 RESID 146 (Q): HA 4.507 4.507 4.797 -0.290 RESID 146 (Q): C 174.580 174.580 173.696 0.884 RESID 146 (Q): CA 54.282 54.282 54.295 -0.013 RESID 146 (Q): CB 31.119 31.119 32.180 -1.061 RESID 146 (Q): H 8.729 8.729 8.956 -0.227 RESID 147 (I): N 125.168 125.168 122.247 2.921 RESID 147 (I): HA 4.896 4.896 5.157 -0.261 RESID 147 (I): C 175.032 175.032 173.472 1.560 RESID 147 (I): CA 59.471 59.471 59.438 0.033 RESID 147 (I): CB 38.420 38.420 41.566 -3.146 RESID 147 (I): H 8.883 8.883 8.459 0.424 RESID 148 (V): N 128.681 128.681 128.276 0.405 RESID 148 (V): HA 4.450 4.450 4.868 -0.418 RESID 148 (V): C 174.563 174.563 172.781 1.782 RESID 148 (V): CA 60.788 60.788 60.098 0.690 RESID 148 (V): CB 34.290 34.290 36.401 -2.111 RESID 148 (V): H 9.540 9.540 9.094 0.446 RESID 149 (Y): N 126.782 126.782 128.231 -1.449 RESID 149 (Y): HA 4.954 4.954 4.961 -0.007 RESID 149 (Y): C 174.821 174.821 174.533 0.288 RESID 149 (Y): CA 55.326 55.326 56.750 -1.424 RESID 149 (Y): CB 41.734 41.734 41.776 -0.042 RESID 149 (Y): H 8.531 8.531 9.200 -0.669 RESID 150 (A): N 133.938 133.938 130.652 3.286 RESID 150 (A): HA 3.566 3.566 3.582 -0.016 RESID 150 (A): C 176.721 176.721 176.046 0.675 RESID 150 (A): CA 52.615 52.615 52.796 -0.181 RESID 150 (A): CB 15.629 15.629 16.721 -1.092 RESID 150 (A): H 8.859 8.859 8.942 -0.083 RESID 151 (E): N 106.551 106.551 112.548 -5.997 RESID 151 (E): HA 3.427 3.427 3.812 -0.385 RESID 151 (E): C 175.774 175.774 175.917 -0.143 RESID 151 (E): CA 57.574 57.574 57.597 -0.023 RESID 151 (E): CB 27.549 27.549 28.298 -0.749 RESID 151 (E): H 8.234 8.234 8.462 -0.228 RESID 152 (R): N 122.088 122.088 118.333 3.755 RESID 152 (R): HA 4.861 4.861 4.889 -0.028 RESID 152 (R): CA 52.541 52.541 53.054 -0.513 RESID 152 (R): CB 31.736 31.736 32.374 -0.638 RESID 152 (R): H 7.940 7.940 7.869 0.071 RESID 153 (P): HA 4.828 4.828 4.741 0.087 RESID 153 (P): C 177.060 177.060 176.864 0.196 RESID 153 (P): CA 61.661 61.661 62.442 -0.781 RESID 153 (P): CB 31.416 31.416 32.601 -1.185 RESID 154 (L): N 125.156 125.156 124.225 0.931 RESID 154 (L): HA 4.281 4.281 4.442 -0.161 RESID 154 (L): C 177.761 177.761 176.909 0.852 RESID 154 (L): CA 53.544 53.544 53.747 -0.203 RESID 154 (L): CB 39.677 39.677 39.311 0.366 RESID 154 (L): H 8.886 8.886 8.206 0.680 RESID 155 (T): N 111.734 111.734 115.072 -3.338 RESID 155 (T): HA 4.334 4.334 4.129 0.205 RESID 155 (T): C 174.355 174.355 175.672 -1.317 RESID 155 (T): CA 61.826 61.826 64.925 -3.099 RESID 155 (T): CB 69.814 69.814 69.053 0.761 RESID 155 (T): H 8.000 8.000 7.887 0.113 RESID 156 (D): N 121.645 121.645 124.766 -3.121 RESID 156 (D): HA 4.881 4.881 4.770 0.111 RESID 156 (D): CA 52.666 52.666 54.109 -1.443 RESID 156 (D): CB 40.535 40.535 40.298 0.237 RESID 156 (D): H 7.662 7.662 7.934 -0.272 RESID 157 (N): HA 4.585 4.585 4.450 0.135 RESID 157 (N): C 176.048 176.048 175.664 0.384 RESID 157 (N): CA 54.889 54.889 54.977 -0.088 RESID 157 (N): CB 38.879 38.879 38.664 0.215 RESID 158 (H): N 116.116 116.116 115.941 0.175 RESID 158 (H): HA 4.910 4.910 4.617 0.293 RESID 158 (H): C 174.432 174.432 175.240 -0.808 RESID 158 (H): CA 55.464 55.464 56.869 -1.405 RESID 158 (H): CB 28.919 28.919 29.095 -0.176 RESID 158 (H): H 8.422 8.422 8.100 0.322 RESID 159 (R): N 120.591 120.591 120.771 -0.180 RESID 159 (R): HA 4.292 4.292 4.512 -0.220 RESID 159 (R): C 176.068 176.068 175.609 0.459 RESID 159 (R): CA 54.829 54.829 55.620 -0.791 RESID 159 (R): CB 31.660 31.660 31.513 0.147 RESID 159 (R): H 7.092 7.092 7.574 -0.482 RESID 160 (S): N 118.074 118.074 116.176 1.898 RESID 160 (S): HA 4.947 4.947 4.836 0.111 RESID 160 (S): C 176.459 176.459 176.622 -0.163 RESID 160 (S): CA 56.232 56.232 58.124 -1.892 RESID 160 (S): CB 65.085 65.085 64.285 0.800 RESID 160 (S): H 8.658 8.658 8.575 0.083 RESID 161 (L): N 119.816 119.816 123.301 -3.485 RESID 161 (L): HA 3.948 3.948 4.010 -0.062 RESID 161 (L): C 180.140 180.140 178.510 1.630 RESID 161 (L): CA 58.003 58.003 58.384 -0.381 RESID 161 (L): CB 39.545 39.545 41.158 -1.613 RESID 161 (L): H 8.404 8.404 8.559 -0.155 RESID 162 (A): N 119.775 119.775 119.774 0.001 RESID 162 (A): HA 4.034 4.034 3.973 0.061 RESID 162 (A): C 182.331 182.331 180.006 2.325 RESID 162 (A): CA 54.506 54.506 54.967 -0.461 RESID 162 (A): CB 17.924 17.924 18.020 -0.096 RESID 162 (A): H 8.637 8.637 8.217 0.420 RESID 163 (S): N 116.587 116.587 114.445 2.142 RESID 163 (S): HA 4.076 4.076 4.287 -0.211 RESID 163 (S): C 177.404 177.404 175.003 2.401 RESID 163 (S): CA 60.665 60.665 60.392 0.273 RESID 163 (S): CB 62.215 62.215 63.135 -0.920 RESID 163 (S): H 8.140 8.140 7.778 0.362 RESID 164 (Y): N 120.891 120.891 118.836 2.055 RESID 164 (Y): HA 4.465 4.465 4.644 -0.179 RESID 164 (Y): C 175.911 175.911 175.918 -0.007 RESID 164 (Y): CA 59.970 59.970 58.301 1.669 RESID 164 (Y): CB 39.150 39.150 39.236 -0.086 RESID 164 (Y): H 7.635 7.635 7.653 -0.018 RESID 165 (G): N 106.365 106.365 107.833 -1.468 RESID 165 (G): C 173.834 173.834 174.702 -0.868 RESID 165 (G): CA 44.773 44.773 45.322 -0.549 RESID 165 (G): H 7.868 7.868 7.666 0.202 RESID 166 (L): N 119.882 119.882 122.280 -2.398 RESID 166 (L): HA 3.905 3.905 4.087 -0.182 RESID 166 (L): C 175.688 175.688 175.979 -0.291 RESID 166 (L): CA 55.780 55.780 54.845 0.935 RESID 166 (L): CB 42.281 42.281 40.085 2.196 RESID 166 (L): H 6.595 6.595 7.789 -1.194 RESID 167 (K): N 119.566 119.566 122.086 -2.520 RESID 167 (K): HA 4.447 4.447 4.504 -0.057 RESID 167 (K): C 174.800 174.800 176.021 -1.221 RESID 167 (K): CA 53.843 53.843 54.516 -0.673 RESID 167 (K): CB 35.493 35.493 33.999 1.494 RESID 167 (K): H 8.570 8.570 8.049 0.521 RESID 168 (D): N 116.485 116.485 119.924 -3.439 RESID 168 (D): HA 4.140 4.140 4.425 -0.285 RESID 168 (D): C 177.544 177.544 177.659 -0.115 RESID 168 (D): CA 56.207 56.207 55.372 0.835 RESID 168 (D): CB 42.007 42.007 39.823 2.184 RESID 168 (D): H 8.054 8.054 8.440 -0.386 RESID 169 (G): N 114.942 114.942 113.697 1.245 RESID 169 (G): C 175.186 175.186 174.662 0.524 RESID 169 (G): CA 44.889 44.889 44.839 0.050 RESID 169 (G): H 9.146 9.146 8.549 0.597 RESID 170 (D): N 122.110 122.110 122.711 -0.601 RESID 170 (D): HA 4.731 4.731 4.738 -0.007 RESID 170 (D): C 174.550 174.550 174.939 -0.389 RESID 170 (D): CA 54.913 54.913 55.570 -0.657 RESID 170 (D): CB 42.308 42.308 42.720 -0.412 RESID 170 (D): H 8.001 8.001 8.048 -0.047 RESID 171 (V): N 117.379 117.379 120.564 -3.185 RESID 171 (V): HA 5.072 5.072 5.134 -0.062 RESID 171 (V): C 176.316 176.316 174.331 1.985 RESID 171 (V): CA 59.735 59.735 59.925 -0.190 RESID 171 (V): CB 34.001 34.001 34.665 -0.664 RESID 171 (V): H 7.962 7.962 8.265 -0.303 RESID 172 (V): N 122.434 122.434 121.880 0.554 RESID 172 (V): HA 4.660 4.660 4.822 -0.162 RESID 172 (V): C 173.454 173.454 174.173 -0.719 RESID 172 (V): CA 59.462 59.462 59.403 0.059 RESID 172 (V): CB 34.809 34.809 34.539 0.270 RESID 172 (V): H 8.931 8.931 8.894 0.037 RESID 173 (I): N 124.245 124.245 121.135 3.110 RESID 173 (I): HA 5.041 5.041 5.091 -0.050 RESID 173 (I): C 174.643 174.643 174.334 0.309 RESID 173 (I): CA 59.098 59.098 59.733 -0.635 RESID 173 (I): CB 39.799 39.799 40.897 -1.097 RESID 173 (I): H 8.647 8.647 8.998 -0.351 RESID 174 (L): N 129.949 129.949 128.207 1.742 RESID 174 (L): HA 5.218 5.218 5.328 -0.110 RESID 174 (L): C 175.100 175.100 174.606 0.494 RESID 174 (L): CA 53.187 53.187 53.056 0.131 RESID 174 (L): CB 45.157 45.157 46.028 -0.871 RESID 174 (L): H 8.906 8.906 9.197 -0.291 RESID 175 (R): N 124.110 124.110 123.978 0.132 RESID 175 (R): HA 5.037 5.037 5.269 -0.232 RESID 175 (R): C 174.849 174.849 174.910 -0.061 RESID 175 (R): CA 54.087 54.087 54.555 -0.468 RESID 175 (R): CB 32.882 32.882 33.585 -0.703 RESID 175 (R): H 8.995 8.995 9.145 -0.150 N HA C CA CB H RESID 96 (I): 6.050 -0.856 1.603 0.254 -2.807 -0.596 RESID 97 (E): 2.850 -0.776 1.493 0.758 -2.335 -0.912 RESID 98 (G): 1.434 ----- 0.921 -0.458 ----- 0.002 RESID 99 (R): -0.315 -0.612 0.715 -0.279 -1.062 -0.435 RESID 100 (H): -1.900 -0.036 1.040 -0.336 -1.631 -0.552 RESID 101 (M): 1.380 -0.348 -0.699 -0.143 -1.205 -0.245 RESID 102 (L): 3.726 -0.540 2.309 -0.190 -2.269 0.668 RESID 103 (L): -0.435 -0.141 0.426 -0.653 -1.203 -0.373 RESID 104 (T): 1.076 -0.387 -1.786 0.026 -0.245 -0.571 RESID 105 (V): 3.376 0.121 1.326 -1.099 -2.330 -0.005 RESID 106 (Y): -1.473 -0.167 0.499 -0.497 -1.802 -0.427 RESID 107 (C): -2.747 0.438 0.482 -2.109 0.141 -0.165 RESID 108 (V): 1.625 -0.156 2.083 -0.458 -0.347 -0.689 RESID 109 (R): -1.764 -0.471 2.246 1.841 -1.829 -0.222 RESID 110 (R): -0.290 -0.240 0.538 -0.107 -0.477 -0.130 RESID 111 (D): -3.210 -0.376 1.142 0.224 -0.986 -0.394 RESID 112 (L): -5.141 -0.441 0.867 0.879 -1.313 0.332 RESID 113 (S): 3.413 -0.290 -1.761 0.938 0.235 0.117 RESID 114 (E): -3.123 0.896 2.292 -1.365 2.534 0.514 RESID 115 (V): -0.489 0.040 -0.132 -0.022 0.663 0.099 RESID 116 (T): 0.042 0.391 0.535 0.232 1.040 0.349 RESID 117 (F): -0.583 -0.054 -0.093 -0.945 -0.617 -0.125 RESID 118 (S): -0.436 0.049 0.289 -1.251 -1.374 0.157 RESID 119 (L): 0.376 -0.101 -0.490 -0.368 1.055 -0.244 RESID 120 (Q): 0.165 -0.084 0.797 -0.631 -0.674 -0.056 RESID 121 (V): -2.036 0.351 0.539 -1.555 -0.415 0.115 RESID 122 (D): 1.219 0.201 -0.316 -0.266 -0.798 -1.626 RESID 123 (A): 1.059 -0.280 -0.881 0.139 -0.329 -0.267 RESID 124 (D): -3.408 -0.069 1.586 1.172 -0.741 -0.113 RESID 125 (F): 0.071 0.118 1.439 -2.187 -1.508 0.472 RESID 126 (E): -5.752 -0.112 1.804 -0.829 0.459 0.237 RESID 127 (L): -0.841 -0.208 0.891 0.906 1.996 -0.339 RESID 128 (H): -3.746 -0.055 0.276 -0.795 -0.082 0.640 RESID 129 (N): 1.470 -0.201 0.027 -0.837 0.424 -1.604 RESID 130 (F): -1.220 -0.279 -0.091 -0.690 0.458 -0.938 RESID 131 (R): 0.724 -0.315 0.460 0.521 0.264 0.229 RESID 132 (A): -2.178 -0.048 1.256 0.069 -1.028 -0.333 RESID 133 (L): 0.205 -0.119 1.539 -0.226 0.211 -0.721 RESID 134 (C): -2.452 -0.259 1.389 0.923 0.810 -0.399 RESID 135 (E): 2.088 -0.109 -0.153 -0.444 -0.222 -0.200 RESID 136 (L): 0.356 -0.113 0.470 -0.420 -0.608 -0.456 RESID 137 (E): -2.835 -0.177 -0.329 -1.413 -0.490 -0.511 RESID 138 (S): -1.871 -0.105 -0.293 0.475 1.258 -0.307 RESID 139 (G): 0.221 ----- 0.145 0.031 ----- -0.272 RESID 140 (I): 6.008 -0.426 ----- 0.514 -0.498 0.622 RESID 141 (P): ----- -0.537 1.084 0.254 -0.021 ----- RESID 142 (A): -1.052 0.063 1.167 -0.659 0.317 -0.182 RESID 143 (A): -2.295 -0.002 0.251 -0.112 -0.027 0.074 RESID 144 (E): -2.710 -0.108 0.643 -0.691 0.527 -0.186 RESID 145 (S): -1.343 -0.610 1.087 0.379 -1.862 -0.343 RESID 146 (Q): 2.184 -0.290 0.884 -0.013 -1.061 -0.227 RESID 147 (I): 2.921 -0.261 1.560 0.033 -3.146 0.424 RESID 148 (V): 0.405 -0.418 1.782 0.690 -2.111 0.446 RESID 149 (Y): -1.449 -0.007 0.288 -1.424 -0.042 -0.669 RESID 150 (A): 3.286 -0.016 0.675 -0.181 -1.092 -0.083 RESID 151 (E): -5.997 -0.385 -0.143 -0.023 -0.749 -0.228 RESID 152 (R): 3.755 -0.028 ----- -0.513 -0.638 0.071 RESID 153 (P): ----- 0.087 0.196 -0.781 -1.185 ----- RESID 154 (L): 0.931 -0.161 0.852 -0.203 0.366 0.680 RESID 155 (T): -3.338 0.205 -1.317 -3.099 0.761 0.113 RESID 156 (D): -3.121 0.111 ----- -1.443 0.237 -0.272 RESID 157 (N): ----- 0.135 0.384 -0.088 0.215 ----- RESID 158 (H): 0.175 0.293 -0.808 -1.405 -0.176 0.322 RESID 159 (R): -0.180 -0.220 0.459 -0.791 0.147 -0.482 RESID 160 (S): 1.898 0.111 -0.163 -1.892 0.800 0.083 RESID 161 (L): -3.485 -0.062 1.630 -0.381 -1.613 -0.155 RESID 162 (A): 0.001 0.061 2.325 -0.461 -0.096 0.420 RESID 163 (S): 2.142 -0.211 2.401 0.273 -0.920 0.362 RESID 164 (Y): 2.055 -0.179 -0.007 1.669 -0.086 -0.018 RESID 165 (G): -1.468 ----- -0.868 -0.549 ----- 0.202 RESID 166 (L): -2.398 -0.182 -0.291 0.935 2.196 -1.194 RESID 167 (K): -2.520 -0.057 -1.221 -0.673 1.494 0.521 RESID 168 (D): -3.439 -0.285 -0.115 0.835 2.184 -0.386 RESID 169 (G): 1.245 ----- 0.524 0.050 ----- 0.597 RESID 170 (D): -0.601 -0.007 -0.389 -0.657 -0.412 -0.047 RESID 171 (V): -3.185 -0.062 1.985 -0.190 -0.664 -0.303 RESID 172 (V): 0.554 -0.162 -0.719 0.059 0.270 0.037 RESID 173 (I): 3.110 -0.050 0.309 -0.635 -1.097 -0.351 RESID 174 (L): 1.742 -0.110 0.494 0.131 -0.871 -0.291 RESID 175 (R): 0.132 -0.232 -0.061 -0.468 -0.703 -0.150 DATA CS_STAT_INFO N RMS: 2.488 ppm Count: 77 Average Difference: 0.277 +/- 2.488 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 84 Average Difference: 0.101 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.111 ppm Count: 78 Average Difference: -0.554 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 0.891 ppm Count: 81 Average Difference: 0.265 +/- 0.857 ppm DATA CS_STAT_INFO CB RMS: 1.183 ppm Count: 77 Average Difference: 0.377 +/- 1.128 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 77 Average Difference: 0.141 +/- 0.465 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 173.831 1.647 RESID 95 (H): CA 56.175 56.175 54.976 1.199 RESID 95 (H): CB 30.684 30.684 31.397 -0.713 RESID 96 (I): N 123.708 123.708 120.647 3.061 RESID 96 (I): HA 3.996 3.996 4.413 -0.417 RESID 96 (I): C 176.138 176.138 174.923 1.215 RESID 96 (I): CA 60.581 60.581 60.337 0.245 RESID 96 (I): CB 38.432 38.432 40.623 -2.191 RESID 96 (I): H 8.059 8.059 8.623 -0.564 RESID 97 (E): N 125.458 125.458 123.386 2.072 RESID 97 (E): HA 4.513 4.513 4.718 -0.205 RESID 97 (E): C 177.116 177.116 175.822 1.294 RESID 97 (E): CA 56.439 56.439 55.741 0.698 RESID 97 (E): CB 30.017 30.017 32.706 -2.689 RESID 97 (E): H 8.444 8.444 8.703 -0.259 RESID 98 (G): N 110.618 110.618 109.291 1.327 RESID 98 (G): C 174.104 174.104 172.954 1.150 RESID 98 (G): CA 45.110 45.110 45.017 0.093 RESID 98 (G): H 8.382 8.382 8.488 -0.106 RESID 99 (R): N 120.507 120.507 119.900 0.607 RESID 99 (R): HA 4.202 4.202 4.657 -0.455 RESID 99 (R): C 175.895 175.895 174.839 1.056 RESID 99 (R): CA 55.354 55.354 55.450 -0.096 RESID 99 (R): CB 30.396 30.396 34.193 -3.797 RESID 99 (R): H 8.133 8.133 8.723 -0.590 RESID 100 (H): N 119.799 119.799 116.636 3.163 RESID 100 (H): HA 4.867 4.867 5.137 -0.270 RESID 100 (H): C 174.942 174.942 172.810 2.132 RESID 100 (H): CA 55.327 55.327 55.287 0.040 RESID 100 (H): CB 31.634 31.634 32.400 -0.766 RESID 100 (H): H 7.957 7.957 8.092 -0.135 RESID 101 (M): N 119.170 119.170 115.835 3.335 RESID 101 (M): HA 4.538 4.538 5.065 -0.527 RESID 101 (M): C 172.869 172.869 173.709 -0.840 RESID 101 (M): CA 54.364 54.364 54.583 -0.219 RESID 101 (M): CB 35.740 35.740 36.735 -0.995 RESID 101 (M): H 8.809 8.809 9.371 -0.562 RESID 102 (L): N 125.664 125.664 122.626 3.038 RESID 102 (L): HA 4.917 4.917 5.411 -0.494 RESID 102 (L): C 176.723 176.723 174.696 2.027 RESID 102 (L): CA 53.679 53.679 53.598 0.081 RESID 102 (L): CB 42.939 42.939 45.048 -2.109 RESID 102 (L): H 9.121 9.121 8.368 0.753 RESID 103 (L): N 125.678 125.678 126.542 -0.864 RESID 103 (L): HA 4.978 4.978 5.128 -0.150 RESID 103 (L): C 176.426 176.426 175.965 0.461 RESID 103 (L): CA 52.540 52.540 53.311 -0.771 RESID 103 (L): CB 44.909 44.909 46.343 -1.433 RESID 103 (L): H 8.747 8.747 9.235 -0.488 RESID 104 (T): N 119.440 119.440 117.994 1.446 RESID 104 (T): HA 4.417 4.417 4.786 -0.369 RESID 104 (T): C 171.950 171.950 173.328 -1.378 RESID 104 (T): CA 62.365 62.365 62.400 -0.035 RESID 104 (T): CB 69.608 69.608 70.197 -0.589 RESID 104 (T): H 8.416 8.416 9.083 -0.667 RESID 105 (V): N 127.426 127.426 124.444 2.982 RESID 105 (V): HA 4.559 4.559 4.910 -0.351 RESID 105 (V): C 174.685 174.685 173.708 0.977 RESID 105 (V): CA 60.031 60.031 60.858 -0.827 RESID 105 (V): CB 31.897 31.897 33.917 -2.021 RESID 105 (V): H 8.956 8.956 8.939 0.017 RESID 106 (Y): N 127.513 127.513 128.668 -1.155 RESID 106 (Y): HA 4.801 4.801 4.967 -0.166 RESID 106 (Y): C 174.460 174.460 173.829 0.631 RESID 106 (Y): CA 55.620 55.620 56.256 -0.636 RESID 106 (Y): CB 38.878 38.878 41.419 -2.542 RESID 106 (Y): H 8.693 8.693 9.254 -0.561 RESID 107 (C): N 124.214 124.214 128.663 -4.449 RESID 107 (C): HA 5.482 5.482 5.335 0.146 RESID 107 (C): C 174.009 174.009 173.261 0.748 RESID 107 (C): CA 56.129 56.129 56.396 -0.267 RESID 107 (C): CB 28.919 28.919 29.218 -0.299 RESID 107 (C): H 8.931 8.931 9.076 -0.145 RESID 108 (V): N 127.025 127.025 130.516 -3.491 RESID 108 (V): HA 4.487 4.487 4.410 0.077 RESID 108 (V): C 176.608 176.608 174.798 1.810 RESID 108 (V): CA 61.041 61.041 61.641 -0.600 RESID 108 (V): CB 33.145 33.145 33.397 -0.252 RESID 108 (V): H 8.619 8.619 9.300 -0.681 RESID 109 (R): N 124.574 124.574 126.252 -1.678 RESID 109 (R): HA 4.353 4.353 5.135 -0.782 RESID 109 (R): C 178.919 178.919 177.554 1.365 RESID 109 (R): CA 56.248 56.248 54.567 1.681 RESID 109 (R): CB 31.000 31.000 32.657 -1.657 RESID 109 (R): H 8.626 8.626 8.864 -0.238 RESID 110 (R): N 121.981 121.981 124.797 -2.816 RESID 110 (R): HA 3.975 3.975 4.050 -0.075 RESID 110 (R): C 176.883 176.883 176.696 0.187 RESID 110 (R): CA 58.415 58.415 58.935 -0.520 RESID 110 (R): CB 29.350 29.350 29.915 -0.564 RESID 110 (R): H 8.600 8.600 8.287 0.313 RESID 111 (D): N 115.829 115.829 117.383 -1.554 RESID 111 (D): HA 4.328 4.328 4.665 -0.337 RESID 111 (D): C 176.670 176.670 175.716 0.954 RESID 111 (D): CA 53.132 53.132 53.880 -0.748 RESID 111 (D): CB 39.193 39.193 40.093 -0.900 RESID 111 (D): H 7.618 7.618 8.114 -0.496 RESID 112 (L): N 113.260 113.260 117.176 -3.916 RESID 112 (L): HA 3.784 3.784 3.970 -0.186 RESID 112 (L): C 177.162 177.162 177.050 0.112 RESID 112 (L): CA 56.737 56.737 55.666 1.071 RESID 112 (L): CB 38.223 38.223 39.651 -1.427 RESID 112 (L): H 8.031 8.031 7.683 0.348 RESID 113 (S): N 116.989 116.989 114.139 2.850 RESID 113 (S): HA 4.267 4.267 4.367 -0.100 RESID 113 (S): C 173.074 173.074 174.622 -1.548 RESID 113 (S): CA 58.927 58.927 58.294 0.633 RESID 113 (S): CB 63.590 63.590 63.181 0.409 RESID 113 (S): H 8.226 8.226 8.428 -0.202 RESID 114 (E): N 118.423 118.423 118.702 -0.279 RESID 114 (E): HA 5.445 5.445 4.603 0.842 RESID 114 (E): C 176.914 176.914 175.377 1.537 RESID 114 (E): CA 54.456 54.456 55.618 -1.162 RESID 114 (E): CB 33.419 33.419 30.912 2.507 RESID 114 (E): H 8.278 8.278 7.600 0.678 RESID 115 (V): N 120.536 120.536 121.109 -0.573 RESID 115 (V): HA 4.476 4.476 4.340 0.136 RESID 115 (V): C 173.316 173.316 173.413 -0.097 RESID 115 (V): CA 60.669 60.669 60.857 -0.188 RESID 115 (V): CB 35.186 35.186 35.856 -0.670 RESID 115 (V): H 8.591 8.591 8.533 0.058 RESID 116 (T): N 120.039 120.039 119.934 0.105 RESID 116 (T): HA 5.472 5.472 5.095 0.377 RESID 116 (T): C 173.805 173.805 173.088 0.717 RESID 116 (T): CA 59.714 59.714 60.139 -0.425 RESID 116 (T): CB 70.772 70.772 69.876 0.896 RESID 116 (T): H 8.286 8.286 7.935 0.351 RESID 117 (F): N 121.867 121.867 122.366 -0.499 RESID 117 (F): HA 4.894 4.894 4.933 -0.039 RESID 117 (F): C 172.895 172.895 172.819 0.076 RESID 117 (F): CA 55.477 55.477 56.250 -0.773 RESID 117 (F): CB 40.117 40.117 41.067 -0.950 RESID 117 (F): H 8.370 8.370 8.695 -0.325 RESID 118 (S): N 114.737 114.737 115.522 -0.785 RESID 118 (S): HA 5.466 5.466 5.340 0.126 RESID 118 (S): C 173.624 173.624 173.391 0.233 RESID 118 (S): CA 56.619 56.619 57.730 -1.111 RESID 118 (S): CB 65.014 65.014 66.168 -1.155 RESID 118 (S): H 8.637 8.637 8.438 0.199 RESID 119 (L): N 123.080 123.080 123.051 0.029 RESID 119 (L): HA 4.697 4.697 4.718 -0.021 RESID 119 (L): C 174.640 174.640 175.036 -0.396 RESID 119 (L): CA 53.535 53.535 54.003 -0.468 RESID 119 (L): CB 46.771 46.771 45.685 1.086 RESID 119 (L): H 9.007 9.007 9.169 -0.163 RESID 120 (Q): N 123.739 123.739 124.593 -0.854 RESID 120 (Q): HA 5.006 5.006 5.078 -0.072 RESID 120 (Q): C 175.709 175.709 174.897 0.812 RESID 120 (Q): CA 54.483 54.483 55.009 -0.526 RESID 120 (Q): CB 29.297 29.297 29.535 -0.238 RESID 120 (Q): H 8.479 8.479 8.554 -0.075 RESID 121 (V): N 118.873 118.873 121.428 -2.555 RESID 121 (V): HA 4.382 4.382 4.374 0.008 RESID 121 (V): C 173.572 173.572 173.711 -0.139 RESID 121 (V): CA 58.134 58.134 59.573 -1.439 RESID 121 (V): CB 35.283 35.283 35.738 -0.455 RESID 121 (V): H 8.846 8.846 8.791 0.055 RESID 122 (D): N 121.269 121.269 120.629 0.640 RESID 122 (D): HA 4.466 4.466 4.732 -0.266 RESID 122 (D): C 176.911 176.911 177.699 -0.788 RESID 122 (D): CA 52.878 52.878 53.692 -0.814 RESID 122 (D): CB 41.943 41.943 43.418 -1.475 RESID 122 (D): H 6.289 6.289 8.357 -2.068 RESID 123 (A): N 126.066 126.066 125.901 0.165 RESID 123 (A): HA 3.777 3.777 4.146 -0.369 RESID 123 (A): C 177.018 177.018 178.374 -1.356 RESID 123 (A): CA 54.607 54.607 54.723 -0.116 RESID 123 (A): CB 18.923 18.923 19.356 -0.433 RESID 123 (A): H 8.468 8.468 8.719 -0.251 RESID 124 (D): N 112.700 112.700 116.238 -3.538 RESID 124 (D): HA 4.662 4.662 4.759 -0.097 RESID 124 (D): C 177.275 177.275 175.717 1.558 RESID 124 (D): CA 53.813 53.813 53.037 0.776 RESID 124 (D): CB 40.198 40.198 40.947 -0.749 RESID 124 (D): H 8.342 8.342 8.561 -0.219 RESID 125 (F): N 121.605 121.605 121.605 0.000 RESID 125 (F): HA 4.511 4.511 4.435 0.076 RESID 125 (F): C 176.641 176.641 175.136 1.505 RESID 125 (F): CA 56.208 56.208 58.645 -2.437 RESID 125 (F): CB 38.709 38.709 40.462 -1.752 RESID 125 (F): H 7.806 7.806 7.476 0.330 RESID 126 (E): N 120.745 120.745 126.019 -5.274 RESID 126 (E): HA 4.217 4.217 4.370 -0.153 RESID 126 (E): C 179.341 179.341 177.676 1.665 RESID 126 (E): CA 55.994 55.994 56.800 -0.806 RESID 126 (E): CB 30.893 30.893 30.464 0.429 RESID 126 (E): H 8.452 8.452 8.086 0.366 RESID 127 (L): N 123.653 123.653 125.672 -2.019 RESID 127 (L): HA 4.004 4.004 4.111 -0.107 RESID 127 (L): C 179.438 179.438 178.020 1.418 RESID 127 (L): CA 58.474 58.474 58.324 0.150 RESID 127 (L): CB 43.065 43.065 42.171 0.894 RESID 127 (L): H 8.395 8.395 8.741 -0.346 RESID 128 (H): N 116.073 116.073 118.714 -2.641 RESID 128 (H): HA 4.001 4.001 4.212 -0.211 RESID 128 (H): C 177.697 177.697 177.304 0.393 RESID 128 (H): CA 59.863 59.863 60.261 -0.398 RESID 128 (H): CB 29.995 29.995 29.769 0.226 RESID 128 (H): H 8.911 8.911 8.157 0.754 RESID 129 (N): N 118.835 118.835 117.032 1.803 RESID 129 (N): HA 4.298 4.298 4.413 -0.115 RESID 129 (N): C 177.857 177.857 177.239 0.618 RESID 129 (N): CA 55.210 55.210 55.488 -0.278 RESID 129 (N): CB 38.223 38.223 37.391 0.832 RESID 129 (N): H 6.621 6.621 8.386 -1.765 RESID 130 (F): N 121.265 121.265 122.879 -1.614 RESID 130 (F): HA 4.265 4.265 4.535 -0.270 RESID 130 (F): C 177.165 177.165 176.558 0.607 RESID 130 (F): CA 61.025 61.025 62.155 -1.130 RESID 130 (F): CB 39.731 39.731 39.502 0.230 RESID 130 (F): H 7.787 7.787 8.827 -1.040 RESID 131 (R): N 119.461 119.461 119.305 0.156 RESID 131 (R): HA 3.468 3.468 4.122 -0.654 RESID 131 (R): C 178.925 178.925 178.373 0.552 RESID 131 (R): CA 59.998 59.998 58.175 1.823 RESID 131 (R): CB 30.125 30.125 28.829 1.296 RESID 131 (R): H 8.896 8.896 8.830 0.066 RESID 132 (A): N 121.581 121.581 122.320 -0.739 RESID 132 (A): HA 4.075 4.075 4.293 -0.218 RESID 132 (A): C 180.711 180.711 179.176 1.535 RESID 132 (A): CA 54.921 54.921 54.306 0.615 RESID 132 (A): CB 17.632 17.632 18.465 -0.833 RESID 132 (A): H 7.396 7.396 7.316 0.080 RESID 133 (L): N 119.857 119.857 119.671 0.186 RESID 133 (L): HA 4.048 4.048 4.054 -0.006 RESID 133 (L): C 179.789 179.789 178.036 1.753 RESID 133 (L): CA 57.419 57.419 57.937 -0.518 RESID 133 (L): CB 42.038 42.038 41.834 0.204 RESID 133 (L): H 7.583 7.583 8.082 -0.499 RESID 134 (C): N 115.570 115.570 116.210 -0.640 RESID 134 (C): HA 3.823 3.823 4.229 -0.406 RESID 134 (C): C 178.409 178.409 176.453 1.956 RESID 134 (C): CA 64.044 64.044 60.871 3.173 RESID 134 (C): CB 26.908 26.908 26.968 -0.060 RESID 134 (C): H 7.861 7.861 8.125 -0.264 RESID 135 (E): N 124.038 124.038 123.215 0.823 RESID 135 (E): HA 3.934 3.934 4.037 -0.103 RESID 135 (E): C 178.661 178.661 178.125 0.536 RESID 135 (E): CA 58.914 58.914 58.982 -0.068 RESID 135 (E): CB 29.255 29.255 29.236 0.019 RESID 135 (E): H 7.791 7.791 7.558 0.233 RESID 136 (L): N 120.552 120.552 121.528 -0.976 RESID 136 (L): HA 3.857 3.857 3.952 -0.095 RESID 136 (L): C 179.347 179.347 178.962 0.385 RESID 136 (L): CA 57.596 57.596 57.880 -0.284 RESID 136 (L): CB 41.456 41.456 41.845 -0.389 RESID 136 (L): H 7.440 7.440 7.785 -0.345 RESID 137 (E): N 114.580 114.580 117.655 -3.075 RESID 137 (E): HA 3.811 3.811 3.788 0.023 RESID 137 (E): C 177.943 177.943 178.240 -0.297 RESID 137 (E): CA 56.935 56.935 58.235 -1.300 RESID 137 (E): CB 29.097 29.097 28.681 0.416 RESID 137 (E): H 7.363 7.363 7.483 -0.120 RESID 138 (S): N 110.577 110.577 112.851 -2.274 RESID 138 (S): HA 4.103 4.103 4.307 -0.204 RESID 138 (S): C 175.808 175.808 175.085 0.723 RESID 138 (S): CA 59.314 59.314 58.959 0.355 RESID 138 (S): CB 66.341 66.341 64.115 2.226 RESID 138 (S): H 7.731 7.731 7.928 -0.197 RESID 139 (G): N 112.370 112.370 108.536 3.834 RESID 139 (G): C 174.111 174.111 173.863 0.248 RESID 139 (G): CA 45.527 45.527 45.456 0.071 RESID 139 (G): H 7.997 7.997 7.874 0.123 RESID 140 (I): N 123.665 123.665 114.804 8.861 RESID 140 (I): HA 4.147 4.147 4.730 -0.583 RESID 140 (I): CA 58.157 58.157 57.526 0.631 RESID 140 (I): CB 38.769 38.769 40.044 -1.275 RESID 140 (I): H 8.039 8.039 7.343 0.696 RESID 141 (P): HA 4.039 4.039 4.547 -0.508 RESID 141 (P): C 178.482 178.482 177.297 1.185 RESID 141 (P): CA 62.804 62.804 62.563 0.241 RESID 141 (P): CB 31.975 31.975 32.002 -0.027 RESID 142 (A): N 128.827 128.827 128.734 0.093 RESID 142 (A): HA 4.058 4.058 4.025 0.033 RESID 142 (A): C 180.067 180.067 178.985 1.082 RESID 142 (A): CA 53.983 53.983 54.735 -0.752 RESID 142 (A): CB 18.781 18.781 18.536 0.245 RESID 142 (A): H 9.166 9.166 9.620 -0.454 RESID 143 (A): N 118.038 118.038 119.702 -1.664 RESID 143 (A): HA 4.079 4.079 4.128 -0.049 RESID 143 (A): C 178.775 178.775 178.400 0.375 RESID 143 (A): CA 54.036 54.036 53.998 0.038 RESID 143 (A): CB 18.655 18.655 18.700 -0.045 RESID 143 (A): H 8.494 8.494 8.488 0.006 RESID 144 (E): N 114.118 114.118 117.272 -3.154 RESID 144 (E): HA 4.397 4.397 4.518 -0.121 RESID 144 (E): C 176.061 176.061 175.387 0.674 RESID 144 (E): CA 54.972 54.972 55.859 -0.887 RESID 144 (E): CB 30.716 30.716 30.157 0.559 RESID 144 (E): H 7.722 7.722 7.840 -0.118 RESID 145 (S): N 113.079 113.079 113.026 0.053 RESID 145 (S): HA 4.591 4.591 4.808 -0.217 RESID 145 (S): C 173.880 173.880 173.037 0.843 RESID 145 (S): CA 57.641 57.641 56.538 1.103 RESID 145 (S): CB 64.948 64.948 65.030 -0.082 RESID 145 (S): H 7.335 7.335 7.651 -0.316 RESID 146 (Q): N 121.084 121.084 120.728 0.356 RESID 146 (Q): HA 4.507 4.507 4.772 -0.265 RESID 146 (Q): C 174.580 174.580 174.035 0.545 RESID 146 (Q): CA 54.282 54.282 54.169 0.113 RESID 146 (Q): CB 31.119 31.119 32.381 -1.262 RESID 146 (Q): H 8.729 8.729 8.265 0.464 RESID 147 (I): N 125.168 125.168 125.044 0.124 RESID 147 (I): HA 4.896 4.896 5.149 -0.253 RESID 147 (I): C 175.032 175.032 174.146 0.886 RESID 147 (I): CA 59.471 59.471 59.140 0.331 RESID 147 (I): CB 38.420 38.420 40.597 -2.177 RESID 147 (I): H 8.883 8.883 8.745 0.138 RESID 148 (V): N 128.681 128.681 123.338 5.343 RESID 148 (V): HA 4.450 4.450 5.174 -0.724 RESID 148 (V): C 174.563 174.563 173.078 1.485 RESID 148 (V): CA 60.788 60.788 59.359 1.429 RESID 148 (V): CB 34.290 34.290 35.635 -1.345 RESID 148 (V): H 9.540 9.540 9.176 0.364 RESID 149 (Y): N 126.782 126.782 125.033 1.749 RESID 149 (Y): HA 4.954 4.954 4.993 -0.039 RESID 149 (Y): C 174.821 174.821 174.793 0.028 RESID 149 (Y): CA 55.326 55.326 56.508 -1.182 RESID 149 (Y): CB 41.734 41.734 41.915 -0.181 RESID 149 (Y): H 8.531 8.531 8.926 -0.395 RESID 150 (A): N 133.938 133.938 131.939 1.999 RESID 150 (A): HA 3.566 3.566 3.782 -0.216 RESID 150 (A): C 176.721 176.721 176.405 0.316 RESID 150 (A): CA 52.615 52.615 52.813 -0.198 RESID 150 (A): CB 15.629 15.629 17.273 -1.645 RESID 150 (A): H 8.859 8.859 9.302 -0.443 RESID 151 (E): N 106.551 106.551 112.644 -6.093 RESID 151 (E): HA 3.427 3.427 3.840 -0.413 RESID 151 (E): C 175.774 175.774 176.009 -0.235 RESID 151 (E): CA 57.574 57.574 57.805 -0.231 RESID 151 (E): CB 27.549 27.549 28.294 -0.745 RESID 151 (E): H 8.234 8.234 8.695 -0.461 RESID 152 (R): N 122.088 122.088 118.939 3.149 RESID 152 (R): HA 4.861 4.861 4.829 0.032 RESID 152 (R): CA 52.541 52.541 53.059 -0.518 RESID 152 (R): CB 31.736 31.736 31.706 0.030 RESID 152 (R): H 7.940 7.940 7.731 0.209 RESID 153 (P): HA 4.828 4.828 4.677 0.151 RESID 153 (P): C 177.060 177.060 176.281 0.779 RESID 153 (P): CA 61.661 61.661 62.641 -0.980 RESID 153 (P): CB 31.416 31.416 32.534 -1.118 RESID 154 (L): N 125.156 125.156 124.212 0.944 RESID 154 (L): HA 4.281 4.281 4.500 -0.219 RESID 154 (L): C 177.761 177.761 176.901 0.860 RESID 154 (L): CA 53.544 53.544 54.520 -0.976 RESID 154 (L): CB 39.677 39.677 41.508 -1.831 RESID 154 (L): H 8.886 8.886 8.059 0.827 RESID 155 (T): N 111.734 111.734 113.743 -2.009 RESID 155 (T): HA 4.334 4.334 4.500 -0.166 RESID 155 (T): C 174.355 174.355 175.330 -0.975 RESID 155 (T): CA 61.826 61.826 62.432 -0.606 RESID 155 (T): CB 69.814 69.814 70.470 -0.656 RESID 155 (T): H 8.000 8.000 8.564 -0.564 RESID 156 (D): N 121.645 121.645 124.969 -3.324 RESID 156 (D): HA 4.881 4.881 4.768 0.113 RESID 156 (D): CA 52.666 52.666 53.767 -1.101 RESID 156 (D): CB 40.535 40.535 39.740 0.795 RESID 156 (D): H 7.662 7.662 8.135 -0.473 RESID 157 (N): HA 4.585 4.585 4.532 0.053 RESID 157 (N): C 176.048 176.048 176.100 -0.052 RESID 157 (N): CA 54.889 54.889 55.537 -0.648 RESID 157 (N): CB 38.879 38.879 38.893 -0.014 RESID 158 (H): N 116.116 116.116 115.044 1.072 RESID 158 (H): HA 4.910 4.910 4.615 0.295 RESID 158 (H): C 174.432 174.432 175.324 -0.892 RESID 158 (H): CA 55.464 55.464 56.338 -0.874 RESID 158 (H): CB 28.919 28.919 29.544 -0.625 RESID 158 (H): H 8.422 8.422 8.011 0.411 RESID 159 (R): N 120.591 120.591 119.942 0.649 RESID 159 (R): HA 4.292 4.292 4.497 -0.205 RESID 159 (R): C 176.068 176.068 175.890 0.178 RESID 159 (R): CA 54.829 54.829 55.739 -0.910 RESID 159 (R): CB 31.660 31.660 31.806 -0.146 RESID 159 (R): H 7.092 7.092 7.681 -0.589 RESID 160 (S): N 118.074 118.074 116.122 1.952 RESID 160 (S): HA 4.947 4.947 5.079 -0.132 RESID 160 (S): C 176.459 176.459 176.634 -0.175 RESID 160 (S): CA 56.232 56.232 57.188 -0.956 RESID 160 (S): CB 65.085 65.085 65.042 0.043 RESID 160 (S): H 8.658 8.658 8.354 0.304 RESID 161 (L): N 119.816 119.816 121.399 -1.583 RESID 161 (L): HA 3.948 3.948 4.185 -0.237 RESID 161 (L): C 180.140 180.140 178.615 1.525 RESID 161 (L): CA 58.003 58.003 57.793 0.210 RESID 161 (L): CB 39.545 39.545 41.044 -1.499 RESID 161 (L): H 8.404 8.404 8.572 -0.168 RESID 162 (A): N 119.775 119.775 121.177 -1.402 RESID 162 (A): HA 4.034 4.034 4.049 -0.015 RESID 162 (A): C 182.331 182.331 179.855 2.476 RESID 162 (A): CA 54.506 54.506 54.821 -0.315 RESID 162 (A): CB 17.924 17.924 18.180 -0.256 RESID 162 (A): H 8.637 8.637 8.382 0.255 RESID 163 (S): N 116.587 116.587 114.851 1.736 RESID 163 (S): HA 4.076 4.076 4.236 -0.160 RESID 163 (S): C 177.404 177.404 174.884 2.520 RESID 163 (S): CA 60.665 60.665 60.883 -0.218 RESID 163 (S): CB 62.215 62.215 63.181 -0.966 RESID 163 (S): H 8.140 8.140 7.820 0.320 RESID 164 (Y): N 120.891 120.891 118.044 2.847 RESID 164 (Y): HA 4.465 4.465 4.620 -0.155 RESID 164 (Y): C 175.911 175.911 176.000 -0.089 RESID 164 (Y): CA 59.970 59.970 58.155 1.815 RESID 164 (Y): CB 39.150 39.150 39.342 -0.191 RESID 164 (Y): H 7.635 7.635 7.651 -0.016 RESID 165 (G): N 106.365 106.365 107.303 -0.938 RESID 165 (G): C 173.834 173.834 174.641 -0.807 RESID 165 (G): CA 44.773 44.773 45.466 -0.693 RESID 165 (G): H 7.868 7.868 7.789 0.079 RESID 166 (L): N 119.882 119.882 121.462 -1.580 RESID 166 (L): HA 3.905 3.905 3.985 -0.080 RESID 166 (L): C 175.688 175.688 176.288 -0.600 RESID 166 (L): CA 55.780 55.780 54.922 0.858 RESID 166 (L): CB 42.281 42.281 39.991 2.290 RESID 166 (L): H 6.595 6.595 7.862 -1.267 RESID 167 (K): N 119.566 119.566 122.435 -2.869 RESID 167 (K): HA 4.447 4.447 4.266 0.181 RESID 167 (K): C 174.800 174.800 175.934 -1.134 RESID 167 (K): CA 53.843 53.843 55.219 -1.376 RESID 167 (K): CB 35.493 35.493 32.986 2.507 RESID 167 (K): H 8.570 8.570 8.011 0.559 RESID 168 (D): N 116.485 116.485 121.365 -4.880 RESID 168 (D): HA 4.140 4.140 4.416 -0.276 RESID 168 (D): C 177.544 177.544 177.671 -0.127 RESID 168 (D): CA 56.207 56.207 56.166 0.041 RESID 168 (D): CB 42.007 42.007 40.360 1.647 RESID 168 (D): H 8.054 8.054 8.419 -0.365 RESID 169 (G): N 114.942 114.942 113.350 1.592 RESID 169 (G): C 175.186 175.186 174.413 0.773 RESID 169 (G): CA 44.889 44.889 44.833 0.056 RESID 169 (G): H 9.146 9.146 9.107 0.039 RESID 170 (D): N 122.110 122.110 120.844 1.266 RESID 170 (D): HA 4.731 4.731 4.905 -0.174 RESID 170 (D): C 174.550 174.550 174.757 -0.207 RESID 170 (D): CA 54.913 54.913 54.785 0.128 RESID 170 (D): CB 42.308 42.308 43.478 -1.170 RESID 170 (D): H 8.001 8.001 8.103 -0.102 RESID 171 (V): N 117.379 117.379 120.006 -2.627 RESID 171 (V): HA 5.072 5.072 5.151 -0.079 RESID 171 (V): C 176.316 176.316 174.114 2.202 RESID 171 (V): CA 59.735 59.735 60.137 -0.402 RESID 171 (V): CB 34.001 34.001 34.730 -0.729 RESID 171 (V): H 7.962 7.962 8.276 -0.314 RESID 172 (V): N 122.434 122.434 126.879 -4.445 RESID 172 (V): HA 4.660 4.660 4.613 0.047 RESID 172 (V): C 173.454 173.454 174.585 -1.131 RESID 172 (V): CA 59.462 59.462 60.769 -1.307 RESID 172 (V): CB 34.809 34.809 34.800 0.009 RESID 172 (V): H 8.931 8.931 8.928 0.003 RESID 173 (I): N 124.245 124.245 125.249 -1.004 RESID 173 (I): HA 5.041 5.041 5.001 0.040 RESID 173 (I): C 174.643 174.643 174.137 0.506 RESID 173 (I): CA 59.098 59.098 59.889 -0.791 RESID 173 (I): CB 39.799 39.799 40.938 -1.139 RESID 173 (I): H 8.647 8.647 9.217 -0.570 RESID 174 (L): N 129.949 129.949 128.945 1.004 RESID 174 (L): HA 5.218 5.218 5.233 -0.015 RESID 174 (L): C 175.100 175.100 174.576 0.524 RESID 174 (L): CA 53.187 53.187 53.329 -0.142 RESID 174 (L): CB 45.157 45.157 46.001 -0.844 RESID 174 (L): H 8.906 8.906 9.287 -0.381 RESID 175 (R): N 124.110 124.110 124.958 -0.848 RESID 175 (R): HA 5.037 5.037 5.153 -0.116 RESID 175 (R): C 174.849 174.849 175.181 -0.332 RESID 175 (R): CA 54.087 54.087 54.886 -0.799 RESID 175 (R): CB 32.882 32.882 32.168 0.714 RESID 175 (R): H 8.995 8.995 9.220 -0.225 N HA C CA CB H RESID 96 (I): 3.061 -0.417 1.215 0.245 -2.191 -0.564 RESID 97 (E): 2.072 -0.205 1.294 0.698 -2.689 -0.259 RESID 98 (G): 1.327 ----- 1.150 0.093 ----- -0.106 RESID 99 (R): 0.607 -0.455 1.056 -0.096 -3.797 -0.590 RESID 100 (H): 3.163 -0.270 2.132 0.040 -0.766 -0.135 RESID 101 (M): 3.335 -0.527 -0.840 -0.219 -0.995 -0.562 RESID 102 (L): 3.038 -0.494 2.027 0.081 -2.109 0.753 RESID 103 (L): -0.864 -0.150 0.461 -0.771 -1.433 -0.488 RESID 104 (T): 1.446 -0.369 -1.378 -0.035 -0.589 -0.667 RESID 105 (V): 2.982 -0.351 0.977 -0.827 -2.021 0.017 RESID 106 (Y): -1.155 -0.166 0.631 -0.636 -2.542 -0.561 RESID 107 (C): -4.449 0.146 0.748 -0.267 -0.299 -0.145 RESID 108 (V): -3.491 0.077 1.810 -0.600 -0.252 -0.681 RESID 109 (R): -1.678 -0.782 1.365 1.681 -1.657 -0.238 RESID 110 (R): -2.816 -0.075 0.187 -0.520 -0.564 0.313 RESID 111 (D): -1.554 -0.337 0.954 -0.748 -0.900 -0.496 RESID 112 (L): -3.916 -0.186 0.112 1.071 -1.427 0.348 RESID 113 (S): 2.850 -0.100 -1.548 0.633 0.409 -0.202 RESID 114 (E): -0.279 0.842 1.537 -1.162 2.507 0.678 RESID 115 (V): -0.573 0.136 -0.097 -0.188 -0.670 0.058 RESID 116 (T): 0.105 0.377 0.717 -0.425 0.896 0.351 RESID 117 (F): -0.499 -0.039 0.076 -0.773 -0.950 -0.325 RESID 118 (S): -0.785 0.126 0.233 -1.111 -1.155 0.199 RESID 119 (L): 0.029 -0.021 -0.396 -0.468 1.086 -0.163 RESID 120 (Q): -0.854 -0.072 0.812 -0.526 -0.238 -0.075 RESID 121 (V): -2.555 0.008 -0.139 -1.439 -0.455 0.055 RESID 122 (D): 0.640 -0.266 -0.788 -0.814 -1.475 -2.068 RESID 123 (A): 0.165 -0.369 -1.356 -0.116 -0.433 -0.251 RESID 124 (D): -3.538 -0.097 1.558 0.776 -0.749 -0.219 RESID 125 (F): 0.000 0.076 1.505 -2.437 -1.752 0.330 RESID 126 (E): -5.274 -0.153 1.665 -0.806 0.429 0.366 RESID 127 (L): -2.019 -0.107 1.418 0.150 0.894 -0.346 RESID 128 (H): -2.641 -0.211 0.393 -0.398 0.226 0.754 RESID 129 (N): 1.803 -0.115 0.618 -0.278 0.832 -1.765 RESID 130 (F): -1.614 -0.270 0.607 -1.130 0.230 -1.040 RESID 131 (R): 0.156 -0.654 0.552 1.823 1.296 0.066 RESID 132 (A): -0.739 -0.218 1.535 0.615 -0.833 0.080 RESID 133 (L): 0.186 -0.006 1.753 -0.518 0.204 -0.499 RESID 134 (C): -0.640 -0.406 1.956 3.173 -0.060 -0.264 RESID 135 (E): 0.823 -0.103 0.536 -0.068 0.019 0.233 RESID 136 (L): -0.976 -0.095 0.385 -0.284 -0.389 -0.345 RESID 137 (E): -3.075 0.023 -0.297 -1.300 0.416 -0.120 RESID 138 (S): -2.274 -0.204 0.723 0.355 2.226 -0.197 RESID 139 (G): 3.834 ----- 0.248 0.071 ----- 0.123 RESID 140 (I): 8.861 -0.583 ----- 0.631 -1.275 0.696 RESID 141 (P): ----- -0.508 1.185 0.241 -0.027 ----- RESID 142 (A): 0.093 0.033 1.082 -0.752 0.245 -0.454 RESID 143 (A): -1.664 -0.049 0.375 0.038 -0.045 0.006 RESID 144 (E): -3.154 -0.121 0.674 -0.887 0.559 -0.118 RESID 145 (S): 0.053 -0.217 0.843 1.103 -0.082 -0.316 RESID 146 (Q): 0.356 -0.265 0.545 0.113 -1.262 0.464 RESID 147 (I): 0.124 -0.253 0.886 0.331 -2.177 0.138 RESID 148 (V): 5.343 -0.724 1.485 1.429 -1.345 0.364 RESID 149 (Y): 1.749 -0.039 0.028 -1.182 -0.181 -0.395 RESID 150 (A): 1.999 -0.216 0.316 -0.198 -1.645 -0.443 RESID 151 (E): -6.093 -0.413 -0.235 -0.231 -0.745 -0.461 RESID 152 (R): 3.149 0.032 ----- -0.518 0.030 0.209 RESID 153 (P): ----- 0.151 0.779 -0.980 -1.118 ----- RESID 154 (L): 0.944 -0.219 0.860 -0.976 -1.831 0.827 RESID 155 (T): -2.009 -0.166 -0.975 -0.606 -0.656 -0.564 RESID 156 (D): -3.324 0.113 ----- -1.101 0.795 -0.473 RESID 157 (N): ----- 0.053 -0.052 -0.648 -0.014 ----- RESID 158 (H): 1.072 0.295 -0.892 -0.874 -0.625 0.411 RESID 159 (R): 0.649 -0.205 0.178 -0.910 -0.146 -0.589 RESID 160 (S): 1.952 -0.132 -0.175 -0.956 0.043 0.304 RESID 161 (L): -1.583 -0.237 1.525 0.210 -1.499 -0.168 RESID 162 (A): -1.402 -0.015 2.476 -0.315 -0.256 0.255 RESID 163 (S): 1.736 -0.160 2.520 -0.218 -0.966 0.320 RESID 164 (Y): 2.847 -0.155 -0.089 1.815 -0.191 -0.016 RESID 165 (G): -0.938 ----- -0.807 -0.693 ----- 0.079 RESID 166 (L): -1.580 -0.080 -0.600 0.858 2.290 -1.267 RESID 167 (K): -2.869 0.181 -1.134 -1.376 2.507 0.559 RESID 168 (D): -4.880 -0.276 -0.127 0.041 1.647 -0.365 RESID 169 (G): 1.592 ----- 0.773 0.056 ----- 0.039 RESID 170 (D): 1.266 -0.174 -0.207 0.128 -1.170 -0.102 RESID 171 (V): -2.627 -0.079 2.202 -0.402 -0.729 -0.314 RESID 172 (V): -4.445 0.047 -1.131 -1.307 0.009 0.003 RESID 173 (I): -1.004 0.040 0.506 -0.791 -1.139 -0.570 RESID 174 (L): 1.004 -0.015 0.524 -0.142 -0.844 -0.381 RESID 175 (R): -0.848 -0.116 -0.332 -0.799 0.714 -0.225 DATA CS_STAT_INFO N RMS: 2.563 ppm Count: 77 Average Difference: 0.263 +/- 2.566 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 84 Average Difference: 0.107 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.089 ppm Count: 78 Average Difference: -0.548 +/- 0.947 ppm DATA CS_STAT_INFO CA RMS: 0.888 ppm Count: 81 Average Difference: 0.199 +/- 0.871 ppm DATA CS_STAT_INFO CB RMS: 1.250 ppm Count: 77 Average Difference: 0.436 +/- 1.179 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 77 Average Difference: 0.145 +/- 0.505 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 173.931 1.547 RESID 95 (H): CA 56.175 56.175 55.489 0.686 RESID 95 (H): CB 30.684 30.684 32.708 -2.024 RESID 96 (I): N 123.708 123.708 120.776 2.932 RESID 96 (I): HA 3.996 3.996 4.431 -0.435 RESID 96 (I): C 176.138 176.138 174.398 1.740 RESID 96 (I): CA 60.581 60.581 60.850 -0.269 RESID 96 (I): CB 38.432 38.432 40.610 -2.178 RESID 96 (I): H 8.059 8.059 8.718 -0.659 RESID 97 (E): N 125.458 125.458 125.968 -0.510 RESID 97 (E): HA 4.513 4.513 4.790 -0.277 RESID 97 (E): C 177.116 177.116 174.691 2.425 RESID 97 (E): CA 56.439 56.439 55.416 1.022 RESID 97 (E): CB 30.017 30.017 30.982 -0.965 RESID 97 (E): H 8.444 8.444 8.760 -0.316 RESID 98 (G): N 110.618 110.618 108.408 2.210 RESID 98 (G): C 174.104 174.104 173.322 0.782 RESID 98 (G): CA 45.110 45.110 45.109 0.001 RESID 98 (G): H 8.382 8.382 8.202 0.180 RESID 99 (R): N 120.507 120.507 121.050 -0.543 RESID 99 (R): HA 4.202 4.202 4.529 -0.327 RESID 99 (R): C 175.895 175.895 175.805 0.090 RESID 99 (R): CA 55.354 55.354 56.774 -1.420 RESID 99 (R): CB 30.396 30.396 30.792 -0.396 RESID 99 (R): H 8.133 8.133 8.520 -0.387 RESID 100 (H): N 119.799 119.799 117.916 1.883 RESID 100 (H): HA 4.867 4.867 4.831 0.036 RESID 100 (H): C 174.942 174.942 173.571 1.371 RESID 100 (H): CA 55.327 55.327 54.814 0.513 RESID 100 (H): CB 31.634 31.634 32.375 -0.741 RESID 100 (H): H 7.957 7.957 8.205 -0.248 RESID 101 (M): N 119.170 119.170 117.874 1.296 RESID 101 (M): HA 4.538 4.538 4.639 -0.101 RESID 101 (M): C 172.869 172.869 173.979 -1.110 RESID 101 (M): CA 54.364 54.364 54.852 -0.488 RESID 101 (M): CB 35.740 35.740 36.770 -1.030 RESID 101 (M): H 8.809 8.809 8.992 -0.183 RESID 102 (L): N 125.664 125.664 124.288 1.376 RESID 102 (L): HA 4.917 4.917 5.329 -0.412 RESID 102 (L): C 176.723 176.723 174.874 1.849 RESID 102 (L): CA 53.679 53.679 53.794 -0.115 RESID 102 (L): CB 42.939 42.939 44.192 -1.253 RESID 102 (L): H 9.121 9.121 8.569 0.552 RESID 103 (L): N 125.678 125.678 126.070 -0.392 RESID 103 (L): HA 4.978 4.978 5.110 -0.132 RESID 103 (L): C 176.426 176.426 176.042 0.384 RESID 103 (L): CA 52.540 52.540 53.145 -0.605 RESID 103 (L): CB 44.909 44.909 46.190 -1.281 RESID 103 (L): H 8.747 8.747 9.275 -0.528 RESID 104 (T): N 119.440 119.440 117.850 1.590 RESID 104 (T): HA 4.417 4.417 4.880 -0.463 RESID 104 (T): C 171.950 171.950 173.442 -1.492 RESID 104 (T): CA 62.365 62.365 61.936 0.429 RESID 104 (T): CB 69.608 69.608 69.981 -0.373 RESID 104 (T): H 8.416 8.416 9.029 -0.613 RESID 105 (V): N 127.426 127.426 126.041 1.385 RESID 105 (V): HA 4.559 4.559 4.769 -0.210 RESID 105 (V): C 174.685 174.685 173.732 0.953 RESID 105 (V): CA 60.031 60.031 61.041 -1.010 RESID 105 (V): CB 31.897 31.897 33.670 -1.773 RESID 105 (V): H 8.956 8.956 8.988 -0.032 RESID 106 (Y): N 127.513 127.513 129.501 -1.988 RESID 106 (Y): HA 4.801 4.801 4.937 -0.136 RESID 106 (Y): C 174.460 174.460 173.846 0.614 RESID 106 (Y): CA 55.620 55.620 54.976 0.644 RESID 106 (Y): CB 38.878 38.878 40.289 -1.411 RESID 106 (Y): H 8.693 8.693 9.267 -0.574 RESID 107 (C): N 124.214 124.214 128.560 -4.346 RESID 107 (C): HA 5.482 5.482 4.932 0.550 RESID 107 (C): C 174.009 174.009 173.070 0.939 RESID 107 (C): CA 56.129 56.129 56.518 -0.389 RESID 107 (C): CB 28.919 28.919 29.084 -0.165 RESID 107 (C): H 8.931 8.931 9.231 -0.300 RESID 108 (V): N 127.025 127.025 128.306 -1.281 RESID 108 (V): HA 4.487 4.487 4.100 0.387 RESID 108 (V): C 176.608 176.608 174.150 2.458 RESID 108 (V): CA 61.041 61.041 61.206 -0.165 RESID 108 (V): CB 33.145 33.145 33.723 -0.578 RESID 108 (V): H 8.619 8.619 9.000 -0.381 RESID 109 (R): N 124.574 124.574 125.859 -1.285 RESID 109 (R): HA 4.353 4.353 5.310 -0.957 RESID 109 (R): C 178.919 178.919 177.347 1.572 RESID 109 (R): CA 56.248 56.248 54.148 2.100 RESID 109 (R): CB 31.000 31.000 34.127 -3.127 RESID 109 (R): H 8.626 8.626 8.782 -0.156 RESID 110 (R): N 121.981 121.981 124.356 -2.375 RESID 110 (R): HA 3.975 3.975 4.183 -0.208 RESID 110 (R): C 176.883 176.883 176.290 0.593 RESID 110 (R): CA 58.415 58.415 58.303 0.112 RESID 110 (R): CB 29.350 29.350 29.841 -0.491 RESID 110 (R): H 8.600 8.600 8.379 0.221 RESID 111 (D): N 115.829 115.829 118.595 -2.766 RESID 111 (D): HA 4.328 4.328 4.690 -0.362 RESID 111 (D): C 176.670 176.670 175.823 0.847 RESID 111 (D): CA 53.132 53.132 53.803 -0.671 RESID 111 (D): CB 39.193 39.193 40.240 -1.047 RESID 111 (D): H 7.618 7.618 8.110 -0.492 RESID 112 (L): N 113.260 113.260 117.972 -4.712 RESID 112 (L): HA 3.784 3.784 4.196 -0.412 RESID 112 (L): C 177.162 177.162 176.639 0.523 RESID 112 (L): CA 56.737 56.737 55.736 1.002 RESID 112 (L): CB 38.223 38.223 39.417 -1.194 RESID 112 (L): H 8.031 8.031 7.756 0.275 RESID 113 (S): N 116.989 116.989 113.414 3.575 RESID 113 (S): HA 4.267 4.267 4.539 -0.272 RESID 113 (S): C 173.074 173.074 174.442 -1.368 RESID 113 (S): CA 58.927 58.927 57.814 1.113 RESID 113 (S): CB 63.590 63.590 63.671 -0.081 RESID 113 (S): H 8.226 8.226 7.961 0.265 RESID 114 (E): N 118.423 118.423 120.437 -2.014 RESID 114 (E): HA 5.445 5.445 4.527 0.918 RESID 114 (E): C 176.914 176.914 175.556 1.358 RESID 114 (E): CA 54.456 54.456 57.037 -2.581 RESID 114 (E): CB 33.419 33.419 30.655 2.764 RESID 114 (E): H 8.278 8.278 7.875 0.403 RESID 115 (V): N 120.536 120.536 123.063 -2.527 RESID 115 (V): HA 4.476 4.476 4.624 -0.148 RESID 115 (V): C 173.316 173.316 173.914 -0.598 RESID 115 (V): CA 60.669 60.669 60.751 -0.082 RESID 115 (V): CB 35.186 35.186 35.992 -0.806 RESID 115 (V): H 8.591 8.591 8.574 0.017 RESID 116 (T): N 120.039 120.039 121.487 -1.448 RESID 116 (T): HA 5.472 5.472 5.506 -0.034 RESID 116 (T): C 173.805 173.805 173.605 0.200 RESID 116 (T): CA 59.714 59.714 60.262 -0.548 RESID 116 (T): CB 70.772 70.772 70.033 0.739 RESID 116 (T): H 8.286 8.286 8.255 0.031 RESID 117 (F): N 121.867 121.867 122.960 -1.093 RESID 117 (F): HA 4.894 4.894 5.096 -0.202 RESID 117 (F): C 172.895 172.895 173.065 -0.170 RESID 117 (F): CA 55.477 55.477 55.937 -0.460 RESID 117 (F): CB 40.117 40.117 41.571 -1.454 RESID 117 (F): H 8.370 8.370 8.499 -0.129 RESID 118 (S): N 114.737 114.737 115.749 -1.012 RESID 118 (S): HA 5.466 5.466 5.488 -0.022 RESID 118 (S): C 173.624 173.624 173.501 0.123 RESID 118 (S): CA 56.619 56.619 57.037 -0.418 RESID 118 (S): CB 65.014 65.014 65.763 -0.749 RESID 118 (S): H 8.637 8.637 8.536 0.101 RESID 119 (L): N 123.080 123.080 123.121 -0.041 RESID 119 (L): HA 4.697 4.697 4.761 -0.064 RESID 119 (L): C 174.640 174.640 175.545 -0.905 RESID 119 (L): CA 53.535 53.535 54.284 -0.749 RESID 119 (L): CB 46.771 46.771 45.684 1.087 RESID 119 (L): H 9.007 9.007 9.059 -0.052 RESID 120 (Q): N 123.739 123.739 124.193 -0.454 RESID 120 (Q): HA 5.006 5.006 4.751 0.255 RESID 120 (Q): C 175.709 175.709 174.823 0.886 RESID 120 (Q): CA 54.483 54.483 54.953 -0.470 RESID 120 (Q): CB 29.297 29.297 29.138 0.159 RESID 120 (Q): H 8.479 8.479 8.494 -0.015 RESID 121 (V): N 118.873 118.873 122.017 -3.144 RESID 121 (V): HA 4.382 4.382 4.396 -0.014 RESID 121 (V): C 173.572 173.572 173.538 0.034 RESID 121 (V): CA 58.134 58.134 59.177 -1.043 RESID 121 (V): CB 35.283 35.283 35.955 -0.672 RESID 121 (V): H 8.846 8.846 8.845 0.001 RESID 122 (D): N 121.269 121.269 119.640 1.629 RESID 122 (D): HA 4.466 4.466 4.842 -0.376 RESID 122 (D): C 176.911 176.911 177.581 -0.670 RESID 122 (D): CA 52.878 52.878 53.041 -0.163 RESID 122 (D): CB 41.943 41.943 43.474 -1.532 RESID 122 (D): H 6.289 6.289 8.278 -1.989 RESID 123 (A): N 126.066 126.066 125.396 0.670 RESID 123 (A): HA 3.777 3.777 4.069 -0.292 RESID 123 (A): C 177.018 177.018 178.041 -1.023 RESID 123 (A): CA 54.607 54.607 54.767 -0.160 RESID 123 (A): CB 18.923 18.923 19.149 -0.226 RESID 123 (A): H 8.468 8.468 8.783 -0.315 RESID 124 (D): N 112.700 112.700 116.070 -3.370 RESID 124 (D): HA 4.662 4.662 4.723 -0.061 RESID 124 (D): C 177.275 177.275 175.587 1.688 RESID 124 (D): CA 53.813 53.813 52.931 0.882 RESID 124 (D): CB 40.198 40.198 40.956 -0.758 RESID 124 (D): H 8.342 8.342 8.326 0.016 RESID 125 (F): N 121.605 121.605 121.833 -0.228 RESID 125 (F): HA 4.511 4.511 4.399 0.112 RESID 125 (F): C 176.641 176.641 174.980 1.661 RESID 125 (F): CA 56.208 56.208 58.541 -2.333 RESID 125 (F): CB 38.709 38.709 40.273 -1.564 RESID 125 (F): H 7.806 7.806 7.454 0.352 RESID 126 (E): N 120.745 120.745 127.250 -6.505 RESID 126 (E): HA 4.217 4.217 4.391 -0.174 RESID 126 (E): C 179.341 179.341 177.587 1.754 RESID 126 (E): CA 55.994 55.994 56.665 -0.671 RESID 126 (E): CB 30.893 30.893 30.560 0.333 RESID 126 (E): H 8.452 8.452 8.153 0.299 RESID 127 (L): N 123.653 123.653 125.484 -1.831 RESID 127 (L): HA 4.004 4.004 4.188 -0.184 RESID 127 (L): C 179.438 179.438 177.976 1.462 RESID 127 (L): CA 58.474 58.474 57.706 0.768 RESID 127 (L): CB 43.065 43.065 41.864 1.201 RESID 127 (L): H 8.395 8.395 8.725 -0.330 RESID 128 (H): N 116.073 116.073 118.479 -2.406 RESID 128 (H): HA 4.001 4.001 4.257 -0.256 RESID 128 (H): C 177.697 177.697 177.320 0.377 RESID 128 (H): CA 59.863 59.863 59.333 0.530 RESID 128 (H): CB 29.995 29.995 29.945 0.050 RESID 128 (H): H 8.911 8.911 8.400 0.511 RESID 129 (N): N 118.835 118.835 117.014 1.821 RESID 129 (N): HA 4.298 4.298 4.416 -0.118 RESID 129 (N): C 177.857 177.857 177.386 0.471 RESID 129 (N): CA 55.210 55.210 55.196 0.014 RESID 129 (N): CB 38.223 38.223 37.448 0.775 RESID 129 (N): H 6.621 6.621 7.490 -0.869 RESID 130 (F): N 121.265 121.265 122.392 -1.127 RESID 130 (F): HA 4.265 4.265 4.551 -0.286 RESID 130 (F): C 177.165 177.165 176.663 0.502 RESID 130 (F): CA 61.025 61.025 61.770 -0.745 RESID 130 (F): CB 39.731 39.731 39.464 0.267 RESID 130 (F): H 7.787 7.787 8.696 -0.909 RESID 131 (R): N 119.461 119.461 119.054 0.407 RESID 131 (R): HA 3.468 3.468 4.108 -0.640 RESID 131 (R): C 178.925 178.925 178.381 0.544 RESID 131 (R): CA 59.998 59.998 58.914 1.084 RESID 131 (R): CB 30.125 30.125 29.498 0.627 RESID 131 (R): H 8.896 8.896 8.618 0.278 RESID 132 (A): N 121.581 121.581 122.687 -1.106 RESID 132 (A): HA 4.075 4.075 4.180 -0.105 RESID 132 (A): C 180.711 180.711 179.498 1.213 RESID 132 (A): CA 54.921 54.921 54.499 0.422 RESID 132 (A): CB 17.632 17.632 18.386 -0.754 RESID 132 (A): H 7.396 7.396 7.472 -0.076 RESID 133 (L): N 119.857 119.857 120.244 -0.387 RESID 133 (L): HA 4.048 4.048 4.121 -0.073 RESID 133 (L): C 179.789 179.789 178.222 1.567 RESID 133 (L): CA 57.419 57.419 57.910 -0.491 RESID 133 (L): CB 42.038 42.038 41.908 0.130 RESID 133 (L): H 7.583 7.583 8.230 -0.647 RESID 134 (C): N 115.570 115.570 116.060 -0.490 RESID 134 (C): HA 3.823 3.823 4.245 -0.422 RESID 134 (C): C 178.409 178.409 176.618 1.791 RESID 134 (C): CA 64.044 64.044 60.857 3.187 RESID 134 (C): CB 26.908 26.908 26.894 0.014 RESID 134 (C): H 7.861 7.861 8.274 -0.413 RESID 135 (E): N 124.038 124.038 123.416 0.622 RESID 135 (E): HA 3.934 3.934 4.214 -0.280 RESID 135 (E): C 178.661 178.661 178.375 0.286 RESID 135 (E): CA 58.914 58.914 59.125 -0.211 RESID 135 (E): CB 29.255 29.255 29.601 -0.346 RESID 135 (E): H 7.791 7.791 7.626 0.165 RESID 136 (L): N 120.552 120.552 120.526 0.026 RESID 136 (L): HA 3.857 3.857 3.969 -0.112 RESID 136 (L): C 179.347 179.347 178.960 0.387 RESID 136 (L): CA 57.596 57.596 57.941 -0.345 RESID 136 (L): CB 41.456 41.456 41.998 -0.542 RESID 136 (L): H 7.440 7.440 8.028 -0.588 RESID 137 (E): N 114.580 114.580 117.527 -2.947 RESID 137 (E): HA 3.811 3.811 3.914 -0.103 RESID 137 (E): C 177.943 177.943 178.076 -0.133 RESID 137 (E): CA 56.935 56.935 58.227 -1.292 RESID 137 (E): CB 29.097 29.097 29.301 -0.204 RESID 137 (E): H 7.363 7.363 7.745 -0.382 RESID 138 (S): N 110.577 110.577 112.155 -1.578 RESID 138 (S): HA 4.103 4.103 4.261 -0.158 RESID 138 (S): C 175.808 175.808 175.542 0.266 RESID 138 (S): CA 59.314 59.314 58.605 0.709 RESID 138 (S): CB 66.341 66.341 63.929 2.412 RESID 138 (S): H 7.731 7.731 7.871 -0.140 RESID 139 (G): N 112.370 112.370 110.211 2.159 RESID 139 (G): C 174.111 174.111 174.048 0.063 RESID 139 (G): CA 45.527 45.527 45.753 -0.226 RESID 139 (G): H 7.997 7.997 8.168 -0.171 RESID 140 (I): N 123.665 123.665 115.603 8.062 RESID 140 (I): HA 4.147 4.147 4.731 -0.584 RESID 140 (I): CA 58.157 58.157 57.441 0.716 RESID 140 (I): CB 38.769 38.769 39.436 -0.667 RESID 140 (I): H 8.039 8.039 7.258 0.781 RESID 141 (P): HA 4.039 4.039 4.517 -0.478 RESID 141 (P): C 178.482 178.482 177.158 1.324 RESID 141 (P): CA 62.804 62.804 62.678 0.126 RESID 141 (P): CB 31.975 31.975 31.799 0.176 RESID 142 (A): N 128.827 128.827 128.362 0.465 RESID 142 (A): HA 4.058 4.058 4.198 -0.140 RESID 142 (A): C 180.067 180.067 179.524 0.543 RESID 142 (A): CA 53.983 53.983 54.647 -0.664 RESID 142 (A): CB 18.781 18.781 18.906 -0.125 RESID 142 (A): H 9.166 9.166 9.425 -0.259 RESID 143 (A): N 118.038 118.038 119.442 -1.404 RESID 143 (A): HA 4.079 4.079 4.136 -0.057 RESID 143 (A): C 178.775 178.775 178.444 0.331 RESID 143 (A): CA 54.036 54.036 54.128 -0.092 RESID 143 (A): CB 18.655 18.655 18.712 -0.057 RESID 143 (A): H 8.494 8.494 8.239 0.255 RESID 144 (E): N 114.118 114.118 117.047 -2.929 RESID 144 (E): HA 4.397 4.397 4.572 -0.175 RESID 144 (E): C 176.061 176.061 175.287 0.774 RESID 144 (E): CA 54.972 54.972 55.899 -0.927 RESID 144 (E): CB 30.716 30.716 29.844 0.872 RESID 144 (E): H 7.722 7.722 7.899 -0.177 RESID 145 (S): N 113.079 113.079 112.246 0.833 RESID 145 (S): HA 4.591 4.591 4.793 -0.202 RESID 145 (S): C 173.880 173.880 173.006 0.874 RESID 145 (S): CA 57.641 57.641 56.937 0.704 RESID 145 (S): CB 64.948 64.948 65.735 -0.787 RESID 145 (S): H 7.335 7.335 7.518 -0.182 RESID 146 (Q): N 121.084 121.084 118.406 2.678 RESID 146 (Q): HA 4.507 4.507 4.802 -0.295 RESID 146 (Q): C 174.580 174.580 173.917 0.663 RESID 146 (Q): CA 54.282 54.282 54.309 -0.027 RESID 146 (Q): CB 31.119 31.119 33.308 -2.189 RESID 146 (Q): H 8.729 8.729 8.656 0.073 RESID 147 (I): N 125.168 125.168 123.820 1.348 RESID 147 (I): HA 4.896 4.896 4.920 -0.024 RESID 147 (I): C 175.032 175.032 173.776 1.256 RESID 147 (I): CA 59.471 59.471 59.572 -0.101 RESID 147 (I): CB 38.420 38.420 40.683 -2.263 RESID 147 (I): H 8.883 8.883 8.653 0.230 RESID 148 (V): N 128.681 128.681 128.847 -0.166 RESID 148 (V): HA 4.450 4.450 4.809 -0.359 RESID 148 (V): C 174.563 174.563 173.573 0.990 RESID 148 (V): CA 60.788 60.788 60.963 -0.175 RESID 148 (V): CB 34.290 34.290 35.158 -0.868 RESID 148 (V): H 9.540 9.540 9.065 0.475 RESID 149 (Y): N 126.782 126.782 127.557 -0.775 RESID 149 (Y): HA 4.954 4.954 4.983 -0.029 RESID 149 (Y): C 174.821 174.821 174.931 -0.110 RESID 149 (Y): CA 55.326 55.326 55.925 -0.599 RESID 149 (Y): CB 41.734 41.734 42.136 -0.402 RESID 149 (Y): H 8.531 8.531 9.082 -0.551 RESID 150 (A): N 133.938 133.938 130.498 3.440 RESID 150 (A): HA 3.566 3.566 3.569 -0.003 RESID 150 (A): C 176.721 176.721 176.422 0.299 RESID 150 (A): CA 52.615 52.615 52.715 -0.100 RESID 150 (A): CB 15.629 15.629 16.660 -1.031 RESID 150 (A): H 8.859 8.859 9.074 -0.215 RESID 151 (E): N 106.551 106.551 112.277 -5.726 RESID 151 (E): HA 3.427 3.427 3.810 -0.383 RESID 151 (E): C 175.774 175.774 176.066 -0.292 RESID 151 (E): CA 57.574 57.574 57.825 -0.251 RESID 151 (E): CB 27.549 27.549 28.657 -1.108 RESID 151 (E): H 8.234 8.234 8.767 -0.533 RESID 152 (R): N 122.088 122.088 119.259 2.829 RESID 152 (R): HA 4.861 4.861 4.833 0.028 RESID 152 (R): CA 52.541 52.541 52.840 -0.299 RESID 152 (R): CB 31.736 31.736 31.671 0.065 RESID 152 (R): H 7.940 7.940 7.781 0.159 RESID 153 (P): HA 4.828 4.828 4.872 -0.044 RESID 153 (P): C 177.060 177.060 176.442 0.618 RESID 153 (P): CA 61.661 61.661 62.510 -0.849 RESID 153 (P): CB 31.416 31.416 32.654 -1.238 RESID 154 (L): N 125.156 125.156 124.189 0.967 RESID 154 (L): HA 4.281 4.281 4.504 -0.223 RESID 154 (L): C 177.761 177.761 177.356 0.405 RESID 154 (L): CA 53.544 53.544 54.533 -0.990 RESID 154 (L): CB 39.677 39.677 40.453 -0.776 RESID 154 (L): H 8.886 8.886 8.298 0.588 RESID 155 (T): N 111.734 111.734 115.520 -3.786 RESID 155 (T): HA 4.334 4.334 4.471 -0.137 RESID 155 (T): C 174.355 174.355 175.402 -1.047 RESID 155 (T): CA 61.826 61.826 62.395 -0.569 RESID 155 (T): CB 69.814 69.814 69.358 0.456 RESID 155 (T): H 8.000 8.000 8.565 -0.565 RESID 156 (D): N 121.645 121.645 125.462 -3.817 RESID 156 (D): HA 4.881 4.881 4.850 0.031 RESID 156 (D): CA 52.666 52.666 54.233 -1.567 RESID 156 (D): CB 40.535 40.535 39.691 0.844 RESID 156 (D): H 7.662 7.662 8.349 -0.687 RESID 157 (N): HA 4.585 4.585 4.404 0.181 RESID 157 (N): C 176.048 176.048 176.132 -0.084 RESID 157 (N): CA 54.889 54.889 56.092 -1.203 RESID 157 (N): CB 38.879 38.879 38.455 0.424 RESID 158 (H): N 116.116 116.116 116.784 -0.668 RESID 158 (H): HA 4.910 4.910 4.952 -0.042 RESID 158 (H): C 174.432 174.432 175.298 -0.866 RESID 158 (H): CA 55.464 55.464 56.298 -0.834 RESID 158 (H): CB 28.919 28.919 29.586 -0.667 RESID 158 (H): H 8.422 8.422 8.251 0.171 RESID 159 (R): N 120.591 120.591 120.209 0.382 RESID 159 (R): HA 4.292 4.292 4.260 0.032 RESID 159 (R): C 176.068 176.068 175.802 0.266 RESID 159 (R): CA 54.829 54.829 56.179 -1.350 RESID 159 (R): CB 31.660 31.660 31.177 0.483 RESID 159 (R): H 7.092 7.092 7.738 -0.646 RESID 160 (S): N 118.074 118.074 116.568 1.506 RESID 160 (S): HA 4.947 4.947 4.808 0.139 RESID 160 (S): C 176.459 176.459 175.834 0.625 RESID 160 (S): CA 56.232 56.232 57.336 -1.104 RESID 160 (S): CB 65.085 65.085 64.956 0.129 RESID 160 (S): H 8.658 8.658 8.248 0.410 RESID 161 (L): N 119.816 119.816 121.180 -1.364 RESID 161 (L): HA 3.948 3.948 4.074 -0.126 RESID 161 (L): C 180.140 180.140 178.792 1.348 RESID 161 (L): CA 58.003 58.003 58.052 -0.049 RESID 161 (L): CB 39.545 39.545 41.226 -1.681 RESID 161 (L): H 8.404 8.404 8.763 -0.359 RESID 162 (A): N 119.775 119.775 121.029 -1.254 RESID 162 (A): HA 4.034 4.034 4.053 -0.019 RESID 162 (A): C 182.331 182.331 179.829 2.502 RESID 162 (A): CA 54.506 54.506 54.860 -0.354 RESID 162 (A): CB 17.924 17.924 18.052 -0.128 RESID 162 (A): H 8.637 8.637 8.015 0.622 RESID 163 (S): N 116.587 116.587 115.031 1.556 RESID 163 (S): HA 4.076 4.076 4.236 -0.160 RESID 163 (S): C 177.404 177.404 175.128 2.276 RESID 163 (S): CA 60.665 60.665 61.133 -0.468 RESID 163 (S): CB 62.215 62.215 63.174 -0.959 RESID 163 (S): H 8.140 8.140 7.698 0.442 RESID 164 (Y): N 120.891 120.891 118.539 2.352 RESID 164 (Y): HA 4.465 4.465 4.510 -0.045 RESID 164 (Y): C 175.911 175.911 175.836 0.075 RESID 164 (Y): CA 59.970 59.970 58.329 1.641 RESID 164 (Y): CB 39.150 39.150 39.442 -0.292 RESID 164 (Y): H 7.635 7.635 7.614 0.021 RESID 165 (G): N 106.365 106.365 106.816 -0.451 RESID 165 (G): C 173.834 173.834 174.741 -0.907 RESID 165 (G): CA 44.773 44.773 45.194 -0.421 RESID 165 (G): H 7.868 7.868 7.629 0.239 RESID 166 (L): N 119.882 119.882 121.497 -1.615 RESID 166 (L): HA 3.905 3.905 4.158 -0.253 RESID 166 (L): C 175.688 175.688 177.122 -1.434 RESID 166 (L): CA 55.780 55.780 54.382 1.398 RESID 166 (L): CB 42.281 42.281 39.231 3.050 RESID 166 (L): H 6.595 6.595 7.863 -1.268 RESID 167 (K): N 119.566 119.566 123.633 -4.067 RESID 167 (K): HA 4.447 4.447 4.203 0.244 RESID 167 (K): C 174.800 174.800 176.104 -1.304 RESID 167 (K): CA 53.843 53.843 56.064 -2.221 RESID 167 (K): CB 35.493 35.493 33.383 2.110 RESID 167 (K): H 8.570 8.570 8.370 0.200 RESID 168 (D): N 116.485 116.485 120.600 -4.115 RESID 168 (D): HA 4.140 4.140 4.347 -0.207 RESID 168 (D): C 177.544 177.544 177.528 0.016 RESID 168 (D): CA 56.207 56.207 55.125 1.082 RESID 168 (D): CB 42.007 42.007 40.083 1.924 RESID 168 (D): H 8.054 8.054 8.286 -0.232 RESID 169 (G): N 114.942 114.942 114.438 0.504 RESID 169 (G): C 175.186 175.186 174.859 0.327 RESID 169 (G): CA 44.889 44.889 44.860 0.029 RESID 169 (G): H 9.146 9.146 8.974 0.172 RESID 170 (D): N 122.110 122.110 122.126 -0.016 RESID 170 (D): HA 4.731 4.731 4.870 -0.139 RESID 170 (D): C 174.550 174.550 175.043 -0.493 RESID 170 (D): CA 54.913 54.913 55.149 -0.236 RESID 170 (D): CB 42.308 42.308 42.552 -0.244 RESID 170 (D): H 8.001 8.001 7.978 0.023 RESID 171 (V): N 117.379 117.379 120.272 -2.893 RESID 171 (V): HA 5.072 5.072 5.133 -0.061 RESID 171 (V): C 176.316 176.316 174.336 1.980 RESID 171 (V): CA 59.735 59.735 60.435 -0.700 RESID 171 (V): CB 34.001 34.001 34.753 -0.752 RESID 171 (V): H 7.962 7.962 8.199 -0.237 RESID 172 (V): N 122.434 122.434 126.830 -4.396 RESID 172 (V): HA 4.660 4.660 4.635 0.025 RESID 172 (V): C 173.454 173.454 174.714 -1.260 RESID 172 (V): CA 59.462 59.462 60.221 -0.759 RESID 172 (V): CB 34.809 34.809 34.366 0.443 RESID 172 (V): H 8.931 8.931 8.985 -0.054 RESID 173 (I): N 124.245 124.245 126.060 -1.815 RESID 173 (I): HA 5.041 5.041 4.785 0.256 RESID 173 (I): C 174.643 174.643 174.564 0.079 RESID 173 (I): CA 59.098 59.098 60.174 -1.076 RESID 173 (I): CB 39.799 39.799 39.490 0.309 RESID 173 (I): H 8.647 8.647 9.256 -0.609 RESID 174 (L): N 129.949 129.949 129.077 0.872 RESID 174 (L): HA 5.218 5.218 5.086 0.132 RESID 174 (L): C 175.100 175.100 174.784 0.316 RESID 174 (L): CA 53.187 53.187 53.285 -0.098 RESID 174 (L): CB 45.157 45.157 44.874 0.283 RESID 174 (L): H 8.906 8.906 9.111 -0.205 RESID 175 (R): N 124.110 124.110 124.414 -0.304 RESID 175 (R): HA 5.037 5.037 5.199 -0.162 RESID 175 (R): C 174.849 174.849 174.731 0.118 RESID 175 (R): CA 54.087 54.087 54.663 -0.576 RESID 175 (R): CB 32.882 32.882 33.166 -0.284 RESID 175 (R): H 8.995 8.995 9.247 -0.252 N HA C CA CB H RESID 96 (I): 2.932 -0.435 1.740 -0.269 -2.178 -0.659 RESID 97 (E): -0.510 -0.277 2.425 1.022 -0.965 -0.316 RESID 98 (G): 2.210 ----- 0.782 0.001 ----- 0.180 RESID 99 (R): -0.543 -0.327 0.090 -1.420 -0.396 -0.387 RESID 100 (H): 1.883 0.036 1.371 0.513 -0.741 -0.248 RESID 101 (M): 1.296 -0.101 -1.110 -0.488 -1.030 -0.183 RESID 102 (L): 1.376 -0.412 1.849 -0.115 -1.253 0.552 RESID 103 (L): -0.392 -0.132 0.384 -0.605 -1.281 -0.528 RESID 104 (T): 1.590 -0.463 -1.492 0.429 -0.373 -0.613 RESID 105 (V): 1.385 -0.210 0.953 -1.010 -1.773 -0.032 RESID 106 (Y): -1.988 -0.136 0.614 0.644 -1.411 -0.574 RESID 107 (C): -4.346 0.550 0.939 -0.389 -0.165 -0.300 RESID 108 (V): -1.281 0.387 2.458 -0.165 -0.578 -0.381 RESID 109 (R): -1.285 -0.957 1.572 2.100 -3.127 -0.156 RESID 110 (R): -2.375 -0.208 0.593 0.112 -0.491 0.221 RESID 111 (D): -2.766 -0.362 0.847 -0.671 -1.047 -0.492 RESID 112 (L): -4.712 -0.412 0.523 1.002 -1.194 0.275 RESID 113 (S): 3.575 -0.272 -1.368 1.113 -0.081 0.265 RESID 114 (E): -2.014 0.918 1.358 -2.581 2.764 0.403 RESID 115 (V): -2.527 -0.148 -0.598 -0.082 -0.806 0.017 RESID 116 (T): -1.448 -0.034 0.200 -0.548 0.739 0.031 RESID 117 (F): -1.093 -0.202 -0.170 -0.460 -1.454 -0.129 RESID 118 (S): -1.012 -0.022 0.123 -0.418 -0.749 0.101 RESID 119 (L): -0.041 -0.064 -0.905 -0.749 1.087 -0.052 RESID 120 (Q): -0.454 0.255 0.886 -0.470 0.159 -0.015 RESID 121 (V): -3.144 -0.014 0.034 -1.043 -0.672 0.001 RESID 122 (D): 1.629 -0.376 -0.670 -0.163 -1.532 -1.989 RESID 123 (A): 0.670 -0.292 -1.023 -0.160 -0.226 -0.315 RESID 124 (D): -3.370 -0.061 1.688 0.882 -0.758 0.016 RESID 125 (F): -0.228 0.112 1.661 -2.333 -1.564 0.352 RESID 126 (E): -6.505 -0.174 1.754 -0.671 0.333 0.299 RESID 127 (L): -1.831 -0.184 1.462 0.768 1.201 -0.330 RESID 128 (H): -2.406 -0.256 0.377 0.530 0.050 0.511 RESID 129 (N): 1.821 -0.118 0.471 0.014 0.775 -0.869 RESID 130 (F): -1.127 -0.286 0.502 -0.745 0.267 -0.909 RESID 131 (R): 0.407 -0.640 0.544 1.084 0.627 0.278 RESID 132 (A): -1.106 -0.105 1.213 0.422 -0.754 -0.076 RESID 133 (L): -0.387 -0.073 1.567 -0.491 0.130 -0.647 RESID 134 (C): -0.490 -0.422 1.791 3.187 0.014 -0.413 RESID 135 (E): 0.622 -0.280 0.286 -0.211 -0.346 0.165 RESID 136 (L): 0.026 -0.112 0.387 -0.345 -0.542 -0.588 RESID 137 (E): -2.947 -0.103 -0.133 -1.292 -0.204 -0.382 RESID 138 (S): -1.578 -0.158 0.266 0.709 2.412 -0.140 RESID 139 (G): 2.159 ----- 0.063 -0.226 ----- -0.171 RESID 140 (I): 8.062 -0.584 ----- 0.716 -0.667 0.781 RESID 141 (P): ----- -0.478 1.324 0.126 0.176 ----- RESID 142 (A): 0.465 -0.140 0.543 -0.664 -0.125 -0.259 RESID 143 (A): -1.404 -0.057 0.331 -0.092 -0.057 0.255 RESID 144 (E): -2.929 -0.175 0.774 -0.927 0.872 -0.177 RESID 145 (S): 0.833 -0.202 0.874 0.704 -0.787 -0.182 RESID 146 (Q): 2.678 -0.295 0.663 -0.027 -2.189 0.073 RESID 147 (I): 1.348 -0.024 1.256 -0.101 -2.263 0.230 RESID 148 (V): -0.166 -0.359 0.990 -0.175 -0.868 0.475 RESID 149 (Y): -0.775 -0.029 -0.110 -0.599 -0.402 -0.551 RESID 150 (A): 3.440 -0.003 0.299 -0.100 -1.031 -0.215 RESID 151 (E): -5.726 -0.383 -0.292 -0.251 -1.108 -0.533 RESID 152 (R): 2.829 0.028 ----- -0.299 0.065 0.159 RESID 153 (P): ----- -0.044 0.618 -0.849 -1.238 ----- RESID 154 (L): 0.967 -0.223 0.405 -0.990 -0.776 0.588 RESID 155 (T): -3.786 -0.137 -1.047 -0.569 0.456 -0.565 RESID 156 (D): -3.817 0.031 ----- -1.567 0.844 -0.687 RESID 157 (N): ----- 0.181 -0.084 -1.203 0.424 ----- RESID 158 (H): -0.668 -0.042 -0.866 -0.834 -0.667 0.171 RESID 159 (R): 0.382 0.032 0.266 -1.350 0.483 -0.646 RESID 160 (S): 1.506 0.139 0.625 -1.104 0.129 0.410 RESID 161 (L): -1.364 -0.126 1.348 -0.049 -1.681 -0.359 RESID 162 (A): -1.254 -0.019 2.502 -0.354 -0.128 0.622 RESID 163 (S): 1.556 -0.160 2.276 -0.468 -0.959 0.442 RESID 164 (Y): 2.352 -0.045 0.075 1.641 -0.292 0.021 RESID 165 (G): -0.451 ----- -0.907 -0.421 ----- 0.239 RESID 166 (L): -1.615 -0.253 -1.434 1.398 3.050 -1.268 RESID 167 (K): -4.067 0.244 -1.304 -2.221 2.110 0.200 RESID 168 (D): -4.115 -0.207 0.016 1.082 1.924 -0.232 RESID 169 (G): 0.504 ----- 0.327 0.029 ----- 0.172 RESID 170 (D): -0.016 -0.139 -0.493 -0.236 -0.244 0.023 RESID 171 (V): -2.893 -0.061 1.980 -0.700 -0.752 -0.237 RESID 172 (V): -4.396 0.025 -1.260 -0.759 0.443 -0.054 RESID 173 (I): -1.815 0.256 0.079 -1.076 0.309 -0.609 RESID 174 (L): 0.872 0.132 0.316 -0.098 0.283 -0.205 RESID 175 (R): -0.304 -0.162 0.118 -0.576 -0.284 -0.252 DATA CS_STAT_INFO N RMS: 2.457 ppm Count: 77 Average Difference: 0.573 +/- 2.405 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 84 Average Difference: 0.102 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 78 Average Difference: -0.488 +/- 0.981 ppm DATA CS_STAT_INFO CA RMS: 0.939 ppm Count: 81 Average Difference: 0.196 +/- 0.924 ppm DATA CS_STAT_INFO CB RMS: 1.153 ppm Count: 77 Average Difference: 0.313 +/- 1.117 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 77 Average Difference: 0.135 +/- 0.453 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 174.645 0.833 RESID 95 (H): CA 56.175 56.175 55.286 0.889 RESID 95 (H): CB 30.684 30.684 33.132 -2.448 RESID 96 (I): N 123.708 123.708 123.410 0.298 RESID 96 (I): HA 3.996 3.996 4.258 -0.262 RESID 96 (I): C 176.138 176.138 175.692 0.446 RESID 96 (I): CA 60.581 60.581 61.080 -0.499 RESID 96 (I): CB 38.432 38.432 38.392 0.041 RESID 96 (I): H 8.059 8.059 8.449 -0.390 RESID 97 (E): N 125.458 125.458 127.243 -1.785 RESID 97 (E): HA 4.513 4.513 4.681 -0.168 RESID 97 (E): C 177.116 177.116 175.583 1.533 RESID 97 (E): CA 56.439 56.439 55.890 0.549 RESID 97 (E): CB 30.017 30.017 31.304 -1.287 RESID 97 (E): H 8.444 8.444 8.666 -0.222 RESID 98 (G): N 110.618 110.618 109.212 1.406 RESID 98 (G): C 174.104 174.104 173.379 0.725 RESID 98 (G): CA 45.110 45.110 45.652 -0.542 RESID 98 (G): H 8.382 8.382 8.179 0.203 RESID 99 (R): N 120.507 120.507 116.934 3.573 RESID 99 (R): HA 4.202 4.202 4.001 0.201 RESID 99 (R): C 175.895 175.895 174.522 1.373 RESID 99 (R): CA 55.354 55.354 56.672 -1.318 RESID 99 (R): CB 30.396 30.396 29.370 1.026 RESID 99 (R): H 8.133 8.133 8.429 -0.296 RESID 100 (H): N 119.799 119.799 114.744 5.055 RESID 100 (H): HA 4.867 4.867 5.197 -0.330 RESID 100 (H): C 174.942 174.942 175.767 -0.825 RESID 100 (H): CA 55.327 55.327 55.376 -0.049 RESID 100 (H): CB 31.634 31.634 31.270 0.364 RESID 100 (H): H 7.957 7.957 7.592 0.365 RESID 101 (M): N 119.170 119.170 115.689 3.481 RESID 101 (M): HA 4.538 4.538 5.025 -0.487 RESID 101 (M): C 172.869 172.869 173.617 -0.748 RESID 101 (M): CA 54.364 54.364 54.336 0.028 RESID 101 (M): CB 35.740 35.740 36.905 -1.165 RESID 101 (M): H 8.809 8.809 9.217 -0.408 RESID 102 (L): N 125.664 125.664 122.274 3.390 RESID 102 (L): HA 4.917 4.917 5.342 -0.425 RESID 102 (L): C 176.723 176.723 174.578 2.145 RESID 102 (L): CA 53.679 53.679 53.481 0.198 RESID 102 (L): CB 42.939 42.939 45.210 -2.271 RESID 102 (L): H 9.121 9.121 9.323 -0.202 RESID 103 (L): N 125.678 125.678 126.063 -0.385 RESID 103 (L): HA 4.978 4.978 5.115 -0.137 RESID 103 (L): C 176.426 176.426 175.975 0.451 RESID 103 (L): CA 52.540 52.540 53.141 -0.601 RESID 103 (L): CB 44.909 44.909 46.403 -1.494 RESID 103 (L): H 8.747 8.747 9.282 -0.535 RESID 104 (T): N 119.440 119.440 118.580 0.860 RESID 104 (T): HA 4.417 4.417 4.811 -0.394 RESID 104 (T): C 171.950 171.950 173.462 -1.512 RESID 104 (T): CA 62.365 62.365 62.279 0.086 RESID 104 (T): CB 69.608 69.608 69.711 -0.103 RESID 104 (T): H 8.416 8.416 9.055 -0.639 RESID 105 (V): N 127.426 127.426 124.976 2.450 RESID 105 (V): HA 4.559 4.559 4.775 -0.216 RESID 105 (V): C 174.685 174.685 173.657 1.028 RESID 105 (V): CA 60.031 60.031 60.727 -0.696 RESID 105 (V): CB 31.897 31.897 33.483 -1.586 RESID 105 (V): H 8.956 8.956 8.998 -0.042 RESID 106 (Y): N 127.513 127.513 129.575 -2.062 RESID 106 (Y): HA 4.801 4.801 4.915 -0.114 RESID 106 (Y): C 174.460 174.460 174.057 0.403 RESID 106 (Y): CA 55.620 55.620 56.109 -0.489 RESID 106 (Y): CB 38.878 38.878 40.204 -1.326 RESID 106 (Y): H 8.693 8.693 9.232 -0.539 RESID 107 (C): N 124.214 124.214 127.375 -3.161 RESID 107 (C): HA 5.482 5.482 5.027 0.455 RESID 107 (C): C 174.009 174.009 173.468 0.541 RESID 107 (C): CA 56.129 56.129 58.078 -1.950 RESID 107 (C): CB 28.919 28.919 29.620 -0.702 RESID 107 (C): H 8.931 8.931 9.015 -0.084 RESID 108 (V): N 127.025 127.025 125.456 1.569 RESID 108 (V): HA 4.487 4.487 4.538 -0.051 RESID 108 (V): C 176.608 176.608 174.546 2.062 RESID 108 (V): CA 61.041 61.041 61.144 -0.103 RESID 108 (V): CB 33.145 33.145 34.356 -1.211 RESID 108 (V): H 8.619 8.619 9.255 -0.636 RESID 109 (R): N 124.574 124.574 125.262 -0.688 RESID 109 (R): HA 4.353 4.353 5.273 -0.920 RESID 109 (R): C 178.919 178.919 177.323 1.596 RESID 109 (R): CA 56.248 56.248 54.328 1.920 RESID 109 (R): CB 31.000 31.000 33.060 -2.061 RESID 109 (R): H 8.626 8.626 8.788 -0.162 RESID 110 (R): N 121.981 121.981 124.531 -2.550 RESID 110 (R): HA 3.975 3.975 4.100 -0.125 RESID 110 (R): C 176.883 176.883 176.474 0.409 RESID 110 (R): CA 58.415 58.415 58.756 -0.341 RESID 110 (R): CB 29.350 29.350 30.183 -0.833 RESID 110 (R): H 8.600 8.600 8.653 -0.053 RESID 111 (D): N 115.829 115.829 117.703 -1.874 RESID 111 (D): HA 4.328 4.328 4.649 -0.321 RESID 111 (D): C 176.670 176.670 175.952 0.718 RESID 111 (D): CA 53.132 53.132 53.780 -0.648 RESID 111 (D): CB 39.193 39.193 39.496 -0.303 RESID 111 (D): H 7.618 7.618 8.265 -0.647 RESID 112 (L): N 113.260 113.260 116.939 -3.679 RESID 112 (L): HA 3.784 3.784 4.017 -0.233 RESID 112 (L): C 177.162 177.162 176.451 0.711 RESID 112 (L): CA 56.737 56.737 55.806 0.931 RESID 112 (L): CB 38.223 38.223 39.544 -1.321 RESID 112 (L): H 8.031 8.031 7.653 0.378 RESID 113 (S): N 116.989 116.989 113.636 3.353 RESID 113 (S): HA 4.267 4.267 4.408 -0.141 RESID 113 (S): C 173.074 173.074 174.814 -1.740 RESID 113 (S): CA 58.927 58.927 58.458 0.469 RESID 113 (S): CB 63.590 63.590 62.801 0.789 RESID 113 (S): H 8.226 8.226 8.198 0.028 RESID 114 (E): N 118.423 118.423 120.004 -1.581 RESID 114 (E): HA 5.445 5.445 4.565 0.880 RESID 114 (E): C 176.914 176.914 174.905 2.009 RESID 114 (E): CA 54.456 54.456 55.677 -1.221 RESID 114 (E): CB 33.419 33.419 30.981 2.438 RESID 114 (E): H 8.278 8.278 7.690 0.588 RESID 115 (V): N 120.536 120.536 121.928 -1.392 RESID 115 (V): HA 4.476 4.476 4.261 0.215 RESID 115 (V): C 173.316 173.316 173.400 -0.084 RESID 115 (V): CA 60.669 60.669 60.642 0.026 RESID 115 (V): CB 35.186 35.186 35.943 -0.757 RESID 115 (V): H 8.591 8.591 8.619 -0.028 RESID 116 (T): N 120.039 120.039 119.816 0.223 RESID 116 (T): HA 5.472 5.472 5.075 0.397 RESID 116 (T): C 173.805 173.805 173.188 0.617 RESID 116 (T): CA 59.714 59.714 60.122 -0.408 RESID 116 (T): CB 70.772 70.772 69.607 1.165 RESID 116 (T): H 8.286 8.286 7.898 0.388 RESID 117 (F): N 121.867 121.867 121.994 -0.127 RESID 117 (F): HA 4.894 4.894 4.892 0.002 RESID 117 (F): C 172.895 172.895 172.840 0.055 RESID 117 (F): CA 55.477 55.477 56.395 -0.918 RESID 117 (F): CB 40.117 40.117 40.508 -0.391 RESID 117 (F): H 8.370 8.370 8.617 -0.247 RESID 118 (S): N 114.737 114.737 115.673 -0.936 RESID 118 (S): HA 5.466 5.466 5.434 0.032 RESID 118 (S): C 173.624 173.624 173.404 0.220 RESID 118 (S): CA 56.619 56.619 57.802 -1.183 RESID 118 (S): CB 65.014 65.014 66.395 -1.381 RESID 118 (S): H 8.637 8.637 8.411 0.226 RESID 119 (L): N 123.080 123.080 122.562 0.518 RESID 119 (L): HA 4.697 4.697 4.766 -0.069 RESID 119 (L): C 174.640 174.640 175.003 -0.363 RESID 119 (L): CA 53.535 53.535 53.951 -0.416 RESID 119 (L): CB 46.771 46.771 46.041 0.730 RESID 119 (L): H 9.007 9.007 9.263 -0.256 RESID 120 (Q): N 123.739 123.739 123.359 0.380 RESID 120 (Q): HA 5.006 5.006 5.124 -0.118 RESID 120 (Q): C 175.709 175.709 174.861 0.848 RESID 120 (Q): CA 54.483 54.483 54.979 -0.496 RESID 120 (Q): CB 29.297 29.297 30.087 -0.790 RESID 120 (Q): H 8.479 8.479 8.475 0.004 RESID 121 (V): N 118.873 118.873 120.914 -2.041 RESID 121 (V): HA 4.382 4.382 4.336 0.046 RESID 121 (V): C 173.572 173.572 173.776 -0.204 RESID 121 (V): CA 58.134 58.134 59.522 -1.388 RESID 121 (V): CB 35.283 35.283 35.620 -0.337 RESID 121 (V): H 8.846 8.846 8.798 0.048 RESID 122 (D): N 121.269 121.269 120.321 0.948 RESID 122 (D): HA 4.466 4.466 5.026 -0.560 RESID 122 (D): C 176.911 176.911 177.567 -0.656 RESID 122 (D): CA 52.878 52.878 53.858 -0.980 RESID 122 (D): CB 41.943 41.943 43.005 -1.062 RESID 122 (D): H 6.289 6.289 8.444 -2.155 RESID 123 (A): N 126.066 126.066 125.177 0.889 RESID 123 (A): HA 3.777 3.777 4.082 -0.305 RESID 123 (A): C 177.018 177.018 177.922 -0.904 RESID 123 (A): CA 54.607 54.607 54.942 -0.335 RESID 123 (A): CB 18.923 18.923 19.163 -0.239 RESID 123 (A): H 8.468 8.468 8.634 -0.166 RESID 124 (D): N 112.700 112.700 116.002 -3.302 RESID 124 (D): HA 4.662 4.662 4.772 -0.110 RESID 124 (D): C 177.275 177.275 175.567 1.708 RESID 124 (D): CA 53.813 53.813 52.524 1.289 RESID 124 (D): CB 40.198 40.198 40.834 -0.636 RESID 124 (D): H 8.342 8.342 8.233 0.109 RESID 125 (F): N 121.605 121.605 121.544 0.061 RESID 125 (F): HA 4.511 4.511 4.389 0.122 RESID 125 (F): C 176.641 176.641 175.330 1.311 RESID 125 (F): CA 56.208 56.208 58.991 -2.783 RESID 125 (F): CB 38.709 38.709 40.277 -1.568 RESID 125 (F): H 7.806 7.806 7.404 0.402 RESID 126 (E): N 120.745 120.745 126.760 -6.015 RESID 126 (E): HA 4.217 4.217 4.395 -0.178 RESID 126 (E): C 179.341 179.341 177.743 1.598 RESID 126 (E): CA 55.994 55.994 56.979 -0.985 RESID 126 (E): CB 30.893 30.893 30.832 0.061 RESID 126 (E): H 8.452 8.452 8.267 0.185 RESID 127 (L): N 123.653 123.653 123.579 0.074 RESID 127 (L): HA 4.004 4.004 4.355 -0.351 RESID 127 (L): C 179.438 179.438 179.232 0.206 RESID 127 (L): CA 58.474 58.474 57.160 1.314 RESID 127 (L): CB 43.065 43.065 41.067 1.998 RESID 127 (L): H 8.395 8.395 8.614 -0.219 RESID 128 (H): N 116.073 116.073 120.352 -4.279 RESID 128 (H): HA 4.001 4.001 4.241 -0.240 RESID 128 (H): C 177.697 177.697 177.370 0.327 RESID 128 (H): CA 59.863 59.863 60.159 -0.296 RESID 128 (H): CB 29.995 29.995 29.804 0.191 RESID 128 (H): H 8.911 8.911 8.369 0.542 RESID 129 (N): N 118.835 118.835 117.534 1.301 RESID 129 (N): HA 4.298 4.298 4.337 -0.039 RESID 129 (N): C 177.857 177.857 177.629 0.228 RESID 129 (N): CA 55.210 55.210 55.415 -0.205 RESID 129 (N): CB 38.223 38.223 37.847 0.376 RESID 129 (N): H 6.621 6.621 8.182 -1.561 RESID 130 (F): N 121.265 121.265 121.705 -0.440 RESID 130 (F): HA 4.265 4.265 4.508 -0.243 RESID 130 (F): C 177.165 177.165 177.107 0.058 RESID 130 (F): CA 61.025 61.025 61.690 -0.664 RESID 130 (F): CB 39.731 39.731 39.375 0.356 RESID 130 (F): H 7.787 7.787 8.949 -1.162 RESID 131 (R): N 119.461 119.461 118.290 1.171 RESID 131 (R): HA 3.468 3.468 3.804 -0.336 RESID 131 (R): C 178.925 178.925 177.410 1.515 RESID 131 (R): CA 59.998 59.998 59.299 0.699 RESID 131 (R): CB 30.125 30.125 29.595 0.530 RESID 131 (R): H 8.896 8.896 8.463 0.433 RESID 132 (A): N 121.581 121.581 123.174 -1.593 RESID 132 (A): HA 4.075 4.075 4.341 -0.266 RESID 132 (A): C 180.711 180.711 179.458 1.253 RESID 132 (A): CA 54.921 54.921 54.373 0.548 RESID 132 (A): CB 17.632 17.632 18.380 -0.748 RESID 132 (A): H 7.396 7.396 7.274 0.122 RESID 133 (L): N 119.857 119.857 119.706 0.151 RESID 133 (L): HA 4.048 4.048 4.095 -0.047 RESID 133 (L): C 179.789 179.789 178.163 1.626 RESID 133 (L): CA 57.419 57.419 57.697 -0.278 RESID 133 (L): CB 42.038 42.038 41.734 0.304 RESID 133 (L): H 7.583 7.583 8.313 -0.730 RESID 134 (C): N 115.570 115.570 117.879 -2.309 RESID 134 (C): HA 3.823 3.823 3.996 -0.173 RESID 134 (C): C 178.409 178.409 176.309 2.100 RESID 134 (C): CA 64.044 64.044 62.903 1.141 RESID 134 (C): CB 26.908 26.908 27.025 -0.117 RESID 134 (C): H 7.861 7.861 8.302 -0.441 RESID 135 (E): N 124.038 124.038 121.908 2.130 RESID 135 (E): HA 3.934 3.934 4.099 -0.165 RESID 135 (E): C 178.661 178.661 178.815 -0.154 RESID 135 (E): CA 58.914 58.914 59.241 -0.327 RESID 135 (E): CB 29.255 29.255 29.468 -0.213 RESID 135 (E): H 7.791 7.791 7.996 -0.205 RESID 136 (L): N 120.552 120.552 120.372 0.180 RESID 136 (L): HA 3.857 3.857 4.007 -0.150 RESID 136 (L): C 179.347 179.347 178.951 0.396 RESID 136 (L): CA 57.596 57.596 57.935 -0.339 RESID 136 (L): CB 41.456 41.456 41.420 0.036 RESID 136 (L): H 7.440 7.440 8.048 -0.608 RESID 137 (E): N 114.580 114.580 117.720 -3.140 RESID 137 (E): HA 3.811 3.811 3.926 -0.115 RESID 137 (E): C 177.943 177.943 178.381 -0.438 RESID 137 (E): CA 56.935 56.935 58.260 -1.325 RESID 137 (E): CB 29.097 29.097 29.437 -0.340 RESID 137 (E): H 7.363 7.363 7.763 -0.400 RESID 138 (S): N 110.577 110.577 112.552 -1.975 RESID 138 (S): HA 4.103 4.103 4.223 -0.120 RESID 138 (S): C 175.808 175.808 175.359 0.449 RESID 138 (S): CA 59.314 59.314 58.305 1.009 RESID 138 (S): CB 66.341 66.341 64.100 2.241 RESID 138 (S): H 7.731 7.731 7.989 -0.258 RESID 139 (G): N 112.370 112.370 109.830 2.540 RESID 139 (G): C 174.111 174.111 173.716 0.395 RESID 139 (G): CA 45.527 45.527 45.506 0.021 RESID 139 (G): H 7.997 7.997 8.065 -0.068 RESID 140 (I): N 123.665 123.665 115.658 8.007 RESID 140 (I): HA 4.147 4.147 4.634 -0.487 RESID 140 (I): CA 58.157 58.157 57.380 0.777 RESID 140 (I): CB 38.769 38.769 39.648 -0.879 RESID 140 (I): H 8.039 8.039 7.518 0.521 RESID 141 (P): HA 4.039 4.039 4.650 -0.611 RESID 141 (P): C 178.482 178.482 177.454 1.028 RESID 141 (P): CA 62.804 62.804 62.479 0.325 RESID 141 (P): CB 31.975 31.975 31.601 0.374 RESID 142 (A): N 128.827 128.827 129.674 -0.847 RESID 142 (A): HA 4.058 4.058 4.023 0.035 RESID 142 (A): C 180.067 180.067 178.785 1.282 RESID 142 (A): CA 53.983 53.983 54.810 -0.827 RESID 142 (A): CB 18.781 18.781 18.670 0.111 RESID 142 (A): H 9.166 9.166 9.366 -0.200 RESID 143 (A): N 118.038 118.038 119.844 -1.806 RESID 143 (A): HA 4.079 4.079 4.115 -0.036 RESID 143 (A): C 178.775 178.775 178.528 0.247 RESID 143 (A): CA 54.036 54.036 54.006 0.030 RESID 143 (A): CB 18.655 18.655 18.718 -0.063 RESID 143 (A): H 8.494 8.494 8.490 0.004 RESID 144 (E): N 114.118 114.118 117.551 -3.433 RESID 144 (E): HA 4.397 4.397 4.505 -0.108 RESID 144 (E): C 176.061 176.061 175.305 0.756 RESID 144 (E): CA 54.972 54.972 55.730 -0.758 RESID 144 (E): CB 30.716 30.716 29.931 0.785 RESID 144 (E): H 7.722 7.722 7.814 -0.092 RESID 145 (S): N 113.079 113.079 113.711 -0.632 RESID 145 (S): HA 4.591 4.591 4.954 -0.363 RESID 145 (S): C 173.880 173.880 172.941 0.939 RESID 145 (S): CA 57.641 57.641 56.690 0.951 RESID 145 (S): CB 64.948 64.948 65.094 -0.146 RESID 145 (S): H 7.335 7.335 7.638 -0.303 RESID 146 (Q): N 121.084 121.084 120.278 0.806 RESID 146 (Q): HA 4.507 4.507 4.855 -0.348 RESID 146 (Q): C 174.580 174.580 173.978 0.602 RESID 146 (Q): CA 54.282 54.282 54.461 -0.179 RESID 146 (Q): CB 31.119 31.119 33.015 -1.896 RESID 146 (Q): H 8.729 8.729 8.744 -0.015 RESID 147 (I): N 125.168 125.168 122.214 2.954 RESID 147 (I): HA 4.896 4.896 4.788 0.108 RESID 147 (I): C 175.032 175.032 173.565 1.467 RESID 147 (I): CA 59.471 59.471 59.679 -0.208 RESID 147 (I): CB 38.420 38.420 41.324 -2.904 RESID 147 (I): H 8.883 8.883 8.522 0.361 RESID 148 (V): N 128.681 128.681 128.401 0.280 RESID 148 (V): HA 4.450 4.450 4.796 -0.346 RESID 148 (V): C 174.563 174.563 173.536 1.027 RESID 148 (V): CA 60.788 60.788 60.859 -0.071 RESID 148 (V): CB 34.290 34.290 35.430 -1.140 RESID 148 (V): H 9.540 9.540 9.111 0.429 RESID 149 (Y): N 126.782 126.782 126.629 0.153 RESID 149 (Y): HA 4.954 4.954 4.978 -0.024 RESID 149 (Y): C 174.821 174.821 174.772 0.049 RESID 149 (Y): CA 55.326 55.326 56.127 -0.801 RESID 149 (Y): CB 41.734 41.734 42.194 -0.460 RESID 149 (Y): H 8.531 8.531 9.060 -0.529 RESID 150 (A): N 133.938 133.938 130.635 3.303 RESID 150 (A): HA 3.566 3.566 3.602 -0.036 RESID 150 (A): C 176.721 176.721 176.185 0.536 RESID 150 (A): CA 52.615 52.615 52.645 -0.030 RESID 150 (A): CB 15.629 15.629 17.108 -1.479 RESID 150 (A): H 8.859 8.859 9.106 -0.247 RESID 151 (E): N 106.551 106.551 112.488 -5.937 RESID 151 (E): HA 3.427 3.427 3.774 -0.347 RESID 151 (E): C 175.774 175.774 176.060 -0.286 RESID 151 (E): CA 57.574 57.574 57.644 -0.070 RESID 151 (E): CB 27.549 27.549 28.209 -0.659 RESID 151 (E): H 8.234 8.234 8.695 -0.461 RESID 152 (R): N 122.088 122.088 119.193 2.895 RESID 152 (R): HA 4.861 4.861 4.821 0.040 RESID 152 (R): CA 52.541 52.541 53.135 -0.594 RESID 152 (R): CB 31.736 31.736 32.382 -0.646 RESID 152 (R): H 7.940 7.940 7.785 0.155 RESID 153 (P): HA 4.828 4.828 4.740 0.088 RESID 153 (P): C 177.060 177.060 176.683 0.377 RESID 153 (P): CA 61.661 61.661 62.593 -0.931 RESID 153 (P): CB 31.416 31.416 32.543 -1.127 RESID 154 (L): N 125.156 125.156 125.033 0.123 RESID 154 (L): HA 4.281 4.281 4.474 -0.193 RESID 154 (L): C 177.761 177.761 177.811 -0.050 RESID 154 (L): CA 53.544 53.544 54.229 -0.685 RESID 154 (L): CB 39.677 39.677 39.580 0.097 RESID 154 (L): H 8.886 8.886 8.601 0.285 RESID 155 (T): N 111.734 111.734 115.757 -4.023 RESID 155 (T): HA 4.334 4.334 4.123 0.211 RESID 155 (T): C 174.355 174.355 175.605 -1.250 RESID 155 (T): CA 61.826 61.826 65.060 -3.234 RESID 155 (T): CB 69.814 69.814 68.952 0.862 RESID 155 (T): H 8.000 8.000 8.147 -0.147 RESID 156 (D): N 121.645 121.645 124.750 -3.105 RESID 156 (D): HA 4.881 4.881 4.889 -0.008 RESID 156 (D): CA 52.666 52.666 53.555 -0.889 RESID 156 (D): CB 40.535 40.535 39.955 0.580 RESID 156 (D): H 7.662 7.662 7.973 -0.311 RESID 157 (N): HA 4.585 4.585 4.486 0.099 RESID 157 (N): C 176.048 176.048 175.590 0.458 RESID 157 (N): CA 54.889 54.889 55.871 -0.982 RESID 157 (N): CB 38.879 38.879 38.515 0.364 RESID 158 (H): N 116.116 116.116 117.448 -1.332 RESID 158 (H): HA 4.910 4.910 4.629 0.281 RESID 158 (H): C 174.432 174.432 175.066 -0.634 RESID 158 (H): CA 55.464 55.464 56.459 -0.995 RESID 158 (H): CB 28.919 28.919 29.643 -0.724 RESID 158 (H): H 8.422 8.422 7.994 0.428 RESID 159 (R): N 120.591 120.591 120.023 0.568 RESID 159 (R): HA 4.292 4.292 4.461 -0.169 RESID 159 (R): C 176.068 176.068 175.811 0.257 RESID 159 (R): CA 54.829 54.829 55.705 -0.876 RESID 159 (R): CB 31.660 31.660 31.782 -0.122 RESID 159 (R): H 7.092 7.092 7.516 -0.424 RESID 160 (S): N 118.074 118.074 116.032 2.042 RESID 160 (S): HA 4.947 4.947 5.025 -0.078 RESID 160 (S): C 176.459 176.459 175.795 0.664 RESID 160 (S): CA 56.232 56.232 56.911 -0.679 RESID 160 (S): CB 65.085 65.085 65.459 -0.374 RESID 160 (S): H 8.658 8.658 8.341 0.317 RESID 161 (L): N 119.816 119.816 121.164 -1.348 RESID 161 (L): HA 3.948 3.948 4.046 -0.098 RESID 161 (L): C 180.140 180.140 178.912 1.228 RESID 161 (L): CA 58.003 58.003 58.380 -0.378 RESID 161 (L): CB 39.545 39.545 41.339 -1.794 RESID 161 (L): H 8.404 8.404 8.624 -0.220 RESID 162 (A): N 119.775 119.775 120.636 -0.861 RESID 162 (A): HA 4.034 4.034 4.027 0.007 RESID 162 (A): C 182.331 182.331 179.879 2.452 RESID 162 (A): CA 54.506 54.506 54.718 -0.212 RESID 162 (A): CB 17.924 17.924 18.146 -0.222 RESID 162 (A): H 8.637 8.637 8.283 0.354 RESID 163 (S): N 116.587 116.587 115.099 1.488 RESID 163 (S): HA 4.076 4.076 4.199 -0.123 RESID 163 (S): C 177.404 177.404 175.289 2.115 RESID 163 (S): CA 60.665 60.665 61.477 -0.812 RESID 163 (S): CB 62.215 62.215 63.125 -0.910 RESID 163 (S): H 8.140 8.140 7.768 0.372 RESID 164 (Y): N 120.891 120.891 118.530 2.361 RESID 164 (Y): HA 4.465 4.465 4.538 -0.073 RESID 164 (Y): C 175.911 175.911 175.579 0.332 RESID 164 (Y): CA 59.970 59.970 57.975 1.995 RESID 164 (Y): CB 39.150 39.150 38.959 0.191 RESID 164 (Y): H 7.635 7.635 7.705 -0.070 RESID 165 (G): N 106.365 106.365 106.930 -0.565 RESID 165 (G): C 173.834 173.834 174.691 -0.857 RESID 165 (G): CA 44.773 44.773 45.184 -0.411 RESID 165 (G): H 7.868 7.868 7.616 0.252 RESID 166 (L): N 119.882 119.882 122.257 -2.375 RESID 166 (L): HA 3.905 3.905 4.022 -0.117 RESID 166 (L): C 175.688 175.688 176.556 -0.868 RESID 166 (L): CA 55.780 55.780 54.372 1.408 RESID 166 (L): CB 42.281 42.281 39.392 2.889 RESID 166 (L): H 6.595 6.595 7.825 -1.230 RESID 167 (K): N 119.566 119.566 123.084 -3.518 RESID 167 (K): HA 4.447 4.447 4.188 0.259 RESID 167 (K): C 174.800 174.800 176.233 -1.433 RESID 167 (K): CA 53.843 53.843 55.614 -1.771 RESID 167 (K): CB 35.493 35.493 33.218 2.275 RESID 167 (K): H 8.570 8.570 7.859 0.711 RESID 168 (D): N 116.485 116.485 123.049 -6.564 RESID 168 (D): HA 4.140 4.140 4.305 -0.165 RESID 168 (D): C 177.544 177.544 177.677 -0.133 RESID 168 (D): CA 56.207 56.207 56.305 -0.098 RESID 168 (D): CB 42.007 42.007 40.668 1.339 RESID 168 (D): H 8.054 8.054 8.433 -0.379 RESID 169 (G): N 114.942 114.942 114.750 0.192 RESID 169 (G): C 175.186 175.186 174.462 0.724 RESID 169 (G): CA 44.889 44.889 44.845 0.044 RESID 169 (G): H 9.146 9.146 8.968 0.178 RESID 170 (D): N 122.110 122.110 121.052 1.058 RESID 170 (D): HA 4.731 4.731 4.890 -0.159 RESID 170 (D): C 174.550 174.550 174.812 -0.262 RESID 170 (D): CA 54.913 54.913 54.126 0.787 RESID 170 (D): CB 42.308 42.308 43.491 -1.183 RESID 170 (D): H 8.001 8.001 8.080 -0.079 RESID 171 (V): N 117.379 117.379 119.451 -2.072 RESID 171 (V): HA 5.072 5.072 5.148 -0.076 RESID 171 (V): C 176.316 176.316 174.127 2.189 RESID 171 (V): CA 59.735 59.735 60.114 -0.379 RESID 171 (V): CB 34.001 34.001 34.849 -0.848 RESID 171 (V): H 7.962 7.962 8.264 -0.302 RESID 172 (V): N 122.434 122.434 126.495 -4.061 RESID 172 (V): HA 4.660 4.660 4.570 0.090 RESID 172 (V): C 173.454 173.454 174.592 -1.138 RESID 172 (V): CA 59.462 59.462 60.879 -1.417 RESID 172 (V): CB 34.809 34.809 34.641 0.168 RESID 172 (V): H 8.931 8.931 8.980 -0.049 RESID 173 (I): N 124.245 124.245 126.250 -2.005 RESID 173 (I): HA 5.041 5.041 4.871 0.170 RESID 173 (I): C 174.643 174.643 174.435 0.208 RESID 173 (I): CA 59.098 59.098 60.104 -1.006 RESID 173 (I): CB 39.799 39.799 39.534 0.265 RESID 173 (I): H 8.647 8.647 9.180 -0.533 RESID 174 (L): N 129.949 129.949 129.027 0.922 RESID 174 (L): HA 5.218 5.218 5.205 0.013 RESID 174 (L): C 175.100 175.100 174.852 0.248 RESID 174 (L): CA 53.187 53.187 53.447 -0.260 RESID 174 (L): CB 45.157 45.157 45.657 -0.500 RESID 174 (L): H 8.906 8.906 9.243 -0.337 RESID 175 (R): N 124.110 124.110 124.719 -0.609 RESID 175 (R): HA 5.037 5.037 5.203 -0.166 RESID 175 (R): C 174.849 174.849 174.973 -0.124 RESID 175 (R): CA 54.087 54.087 54.759 -0.672 RESID 175 (R): CB 32.882 32.882 32.293 0.589 RESID 175 (R): H 8.995 8.995 9.180 -0.185 N HA C CA CB H RESID 96 (I): 0.298 -0.262 0.446 -0.499 0.041 -0.390 RESID 97 (E): -1.785 -0.168 1.533 0.549 -1.287 -0.222 RESID 98 (G): 1.406 ----- 0.725 -0.542 ----- 0.203 RESID 99 (R): 3.573 0.201 1.373 -1.318 1.026 -0.296 RESID 100 (H): 5.055 -0.330 -0.825 -0.049 0.364 0.365 RESID 101 (M): 3.481 -0.487 -0.748 0.028 -1.165 -0.408 RESID 102 (L): 3.390 -0.425 2.145 0.198 -2.271 -0.202 RESID 103 (L): -0.385 -0.137 0.451 -0.601 -1.494 -0.535 RESID 104 (T): 0.860 -0.394 -1.512 0.086 -0.103 -0.639 RESID 105 (V): 2.450 -0.216 1.028 -0.696 -1.586 -0.042 RESID 106 (Y): -2.062 -0.114 0.403 -0.489 -1.326 -0.539 RESID 107 (C): -3.161 0.455 0.541 -1.950 -0.702 -0.084 RESID 108 (V): 1.569 -0.051 2.062 -0.103 -1.211 -0.636 RESID 109 (R): -0.688 -0.920 1.596 1.920 -2.061 -0.162 RESID 110 (R): -2.550 -0.125 0.409 -0.341 -0.833 -0.053 RESID 111 (D): -1.874 -0.321 0.718 -0.648 -0.303 -0.647 RESID 112 (L): -3.679 -0.233 0.711 0.931 -1.321 0.378 RESID 113 (S): 3.353 -0.141 -1.740 0.469 0.789 0.028 RESID 114 (E): -1.581 0.880 2.009 -1.221 2.438 0.588 RESID 115 (V): -1.392 0.215 -0.084 0.026 -0.757 -0.028 RESID 116 (T): 0.223 0.397 0.617 -0.408 1.165 0.388 RESID 117 (F): -0.127 0.002 0.055 -0.918 -0.391 -0.247 RESID 118 (S): -0.936 0.032 0.220 -1.183 -1.381 0.226 RESID 119 (L): 0.518 -0.069 -0.363 -0.416 0.730 -0.256 RESID 120 (Q): 0.380 -0.118 0.848 -0.496 -0.790 0.004 RESID 121 (V): -2.041 0.046 -0.204 -1.388 -0.337 0.048 RESID 122 (D): 0.948 -0.560 -0.656 -0.980 -1.062 -2.155 RESID 123 (A): 0.889 -0.305 -0.904 -0.335 -0.239 -0.166 RESID 124 (D): -3.302 -0.110 1.708 1.289 -0.636 0.109 RESID 125 (F): 0.061 0.122 1.311 -2.783 -1.568 0.402 RESID 126 (E): -6.015 -0.178 1.598 -0.985 0.061 0.185 RESID 127 (L): 0.074 -0.351 0.206 1.314 1.998 -0.219 RESID 128 (H): -4.279 -0.240 0.327 -0.296 0.191 0.542 RESID 129 (N): 1.301 -0.039 0.228 -0.205 0.376 -1.561 RESID 130 (F): -0.440 -0.243 0.058 -0.664 0.356 -1.162 RESID 131 (R): 1.171 -0.336 1.515 0.699 0.530 0.433 RESID 132 (A): -1.593 -0.266 1.253 0.548 -0.748 0.122 RESID 133 (L): 0.151 -0.047 1.626 -0.278 0.304 -0.730 RESID 134 (C): -2.309 -0.173 2.100 1.141 -0.117 -0.441 RESID 135 (E): 2.130 -0.165 -0.154 -0.327 -0.213 -0.205 RESID 136 (L): 0.180 -0.150 0.396 -0.339 0.036 -0.608 RESID 137 (E): -3.140 -0.115 -0.438 -1.325 -0.340 -0.400 RESID 138 (S): -1.975 -0.120 0.449 1.009 2.241 -0.258 RESID 139 (G): 2.540 ----- 0.395 0.021 ----- -0.068 RESID 140 (I): 8.007 -0.487 ----- 0.777 -0.879 0.521 RESID 141 (P): ----- -0.611 1.028 0.325 0.374 ----- RESID 142 (A): -0.847 0.035 1.282 -0.827 0.111 -0.200 RESID 143 (A): -1.806 -0.036 0.247 0.030 -0.063 0.004 RESID 144 (E): -3.433 -0.108 0.756 -0.758 0.785 -0.092 RESID 145 (S): -0.632 -0.363 0.939 0.951 -0.146 -0.303 RESID 146 (Q): 0.806 -0.348 0.602 -0.179 -1.896 -0.015 RESID 147 (I): 2.954 0.108 1.467 -0.208 -2.904 0.361 RESID 148 (V): 0.280 -0.346 1.027 -0.071 -1.140 0.429 RESID 149 (Y): 0.153 -0.024 0.049 -0.801 -0.460 -0.529 RESID 150 (A): 3.303 -0.036 0.536 -0.030 -1.479 -0.247 RESID 151 (E): -5.937 -0.347 -0.286 -0.070 -0.659 -0.461 RESID 152 (R): 2.895 0.040 ----- -0.594 -0.646 0.155 RESID 153 (P): ----- 0.088 0.377 -0.931 -1.127 ----- RESID 154 (L): 0.123 -0.193 -0.050 -0.685 0.097 0.285 RESID 155 (T): -4.023 0.211 -1.250 -3.234 0.862 -0.147 RESID 156 (D): -3.105 -0.008 ----- -0.889 0.580 -0.311 RESID 157 (N): ----- 0.099 0.458 -0.982 0.364 ----- RESID 158 (H): -1.332 0.281 -0.634 -0.995 -0.724 0.428 RESID 159 (R): 0.568 -0.169 0.257 -0.876 -0.122 -0.424 RESID 160 (S): 2.042 -0.078 0.664 -0.679 -0.374 0.317 RESID 161 (L): -1.348 -0.098 1.228 -0.378 -1.794 -0.220 RESID 162 (A): -0.861 0.007 2.452 -0.212 -0.222 0.354 RESID 163 (S): 1.488 -0.123 2.115 -0.812 -0.910 0.372 RESID 164 (Y): 2.361 -0.073 0.332 1.995 0.191 -0.070 RESID 165 (G): -0.565 ----- -0.857 -0.411 ----- 0.252 RESID 166 (L): -2.375 -0.117 -0.868 1.408 2.889 -1.230 RESID 167 (K): -3.518 0.259 -1.433 -1.771 2.275 0.711 RESID 168 (D): -6.564 -0.165 -0.133 -0.098 1.339 -0.379 RESID 169 (G): 0.192 ----- 0.724 0.044 ----- 0.178 RESID 170 (D): 1.058 -0.159 -0.262 0.787 -1.183 -0.079 RESID 171 (V): -2.072 -0.076 2.189 -0.379 -0.848 -0.302 RESID 172 (V): -4.061 0.090 -1.138 -1.417 0.168 -0.049 RESID 173 (I): -2.005 0.170 0.208 -1.006 0.265 -0.533 RESID 174 (L): 0.922 0.013 0.248 -0.260 -0.500 -0.337 RESID 175 (R): -0.609 -0.166 -0.124 -0.672 0.589 -0.185 DATA CS_STAT_INFO N RMS: 2.585 ppm Count: 77 Average Difference: 0.354 +/- 2.577 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 84 Average Difference: 0.078 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.048 ppm Count: 78 Average Difference: -0.467 +/- 0.944 ppm DATA CS_STAT_INFO CA RMS: 0.949 ppm Count: 81 Average Difference: 0.303 +/- 0.905 ppm DATA CS_STAT_INFO CB RMS: 1.142 ppm Count: 77 Average Difference: 0.276 +/- 1.116 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 77 Average Difference: 0.144 +/- 0.478 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 174.936 0.542 RESID 95 (H): CA 56.175 56.175 55.351 0.824 RESID 95 (H): CB 30.684 30.684 32.712 -2.028 RESID 96 (I): N 123.708 123.708 118.811 4.897 RESID 96 (I): HA 3.996 3.996 4.540 -0.544 RESID 96 (I): C 176.138 176.138 176.032 0.106 RESID 96 (I): CA 60.581 60.581 60.214 0.367 RESID 96 (I): CB 38.432 38.432 40.551 -2.119 RESID 96 (I): H 8.059 8.059 8.210 -0.151 RESID 97 (E): N 125.458 125.458 121.352 4.106 RESID 97 (E): HA 4.513 4.513 4.267 0.246 RESID 97 (E): C 177.116 177.116 176.900 0.216 RESID 97 (E): CA 56.439 56.439 56.721 -0.282 RESID 97 (E): CB 30.017 30.017 30.108 -0.091 RESID 97 (E): H 8.444 8.444 8.853 -0.409 RESID 98 (G): N 110.618 110.618 108.478 2.140 RESID 98 (G): C 174.104 174.104 173.387 0.717 RESID 98 (G): CA 45.110 45.110 44.676 0.434 RESID 98 (G): H 8.382 8.382 7.868 0.514 RESID 99 (R): N 120.507 120.507 121.723 -1.216 RESID 99 (R): HA 4.202 4.202 4.557 -0.355 RESID 99 (R): C 175.895 175.895 174.340 1.555 RESID 99 (R): CA 55.354 55.354 55.782 -0.428 RESID 99 (R): CB 30.396 30.396 32.390 -1.994 RESID 99 (R): H 8.133 8.133 8.390 -0.257 RESID 100 (H): N 119.799 119.799 118.767 1.032 RESID 100 (H): HA 4.867 4.867 4.991 -0.124 RESID 100 (H): C 174.942 174.942 173.121 1.821 RESID 100 (H): CA 55.327 55.327 54.766 0.562 RESID 100 (H): CB 31.634 31.634 32.253 -0.619 RESID 100 (H): H 7.957 7.957 7.721 0.236 RESID 101 (M): N 119.170 119.170 116.090 3.080 RESID 101 (M): HA 4.538 4.538 4.953 -0.415 RESID 101 (M): C 172.869 172.869 173.689 -0.820 RESID 101 (M): CA 54.364 54.364 54.542 -0.178 RESID 101 (M): CB 35.740 35.740 36.972 -1.232 RESID 101 (M): H 8.809 8.809 9.125 -0.316 RESID 102 (L): N 125.664 125.664 121.998 3.666 RESID 102 (L): HA 4.917 4.917 5.493 -0.576 RESID 102 (L): C 176.723 176.723 174.369 2.354 RESID 102 (L): CA 53.679 53.679 53.944 -0.265 RESID 102 (L): CB 42.939 42.939 45.481 -2.542 RESID 102 (L): H 9.121 9.121 8.495 0.626 RESID 103 (L): N 125.678 125.678 126.567 -0.889 RESID 103 (L): HA 4.978 4.978 5.150 -0.172 RESID 103 (L): C 176.426 176.426 176.008 0.418 RESID 103 (L): CA 52.540 52.540 53.302 -0.762 RESID 103 (L): CB 44.909 44.909 45.996 -1.087 RESID 103 (L): H 8.747 8.747 9.110 -0.363 RESID 104 (T): N 119.440 119.440 119.202 0.238 RESID 104 (T): HA 4.417 4.417 4.558 -0.141 RESID 104 (T): C 171.950 171.950 173.457 -1.507 RESID 104 (T): CA 62.365 62.365 62.748 -0.383 RESID 104 (T): CB 69.608 69.608 69.609 -0.001 RESID 104 (T): H 8.416 8.416 8.783 -0.367 RESID 105 (V): N 127.426 127.426 125.432 1.994 RESID 105 (V): HA 4.559 4.559 4.756 -0.197 RESID 105 (V): C 174.685 174.685 173.673 1.012 RESID 105 (V): CA 60.031 60.031 60.633 -0.602 RESID 105 (V): CB 31.897 31.897 34.015 -2.118 RESID 105 (V): H 8.956 8.956 8.904 0.052 RESID 106 (Y): N 127.513 127.513 129.657 -2.144 RESID 106 (Y): HA 4.801 4.801 4.989 -0.188 RESID 106 (Y): C 174.460 174.460 173.610 0.850 RESID 106 (Y): CA 55.620 55.620 55.204 0.416 RESID 106 (Y): CB 38.878 38.878 40.208 -1.330 RESID 106 (Y): H 8.693 8.693 9.176 -0.483 RESID 107 (C): N 124.214 124.214 128.134 -3.920 RESID 107 (C): HA 5.482 5.482 5.050 0.432 RESID 107 (C): C 174.009 174.009 172.800 1.209 RESID 107 (C): CA 56.129 56.129 56.267 -0.138 RESID 107 (C): CB 28.919 28.919 29.701 -0.782 RESID 107 (C): H 8.931 8.931 9.219 -0.288 RESID 108 (V): N 127.025 127.025 128.662 -1.637 RESID 108 (V): HA 4.487 4.487 4.162 0.325 RESID 108 (V): C 176.608 176.608 174.246 2.362 RESID 108 (V): CA 61.041 61.041 61.132 -0.091 RESID 108 (V): CB 33.145 33.145 33.710 -0.565 RESID 108 (V): H 8.619 8.619 9.022 -0.403 RESID 109 (R): N 124.574 124.574 126.004 -1.430 RESID 109 (R): HA 4.353 4.353 5.206 -0.853 RESID 109 (R): C 178.919 178.919 177.553 1.366 RESID 109 (R): CA 56.248 56.248 54.394 1.854 RESID 109 (R): CB 31.000 31.000 33.005 -2.005 RESID 109 (R): H 8.626 8.626 8.730 -0.104 RESID 110 (R): N 121.981 121.981 123.747 -1.766 RESID 110 (R): HA 3.975 3.975 4.106 -0.131 RESID 110 (R): C 176.883 176.883 176.813 0.070 RESID 110 (R): CA 58.415 58.415 58.806 -0.391 RESID 110 (R): CB 29.350 29.350 30.021 -0.671 RESID 110 (R): H 8.600 8.600 8.418 0.182 RESID 111 (D): N 115.829 115.829 118.107 -2.278 RESID 111 (D): HA 4.328 4.328 4.644 -0.316 RESID 111 (D): C 176.670 176.670 175.907 0.763 RESID 111 (D): CA 53.132 53.132 53.247 -0.115 RESID 111 (D): CB 39.193 39.193 40.308 -1.115 RESID 111 (D): H 7.618 7.618 7.919 -0.301 RESID 112 (L): N 113.260 113.260 117.358 -4.098 RESID 112 (L): HA 3.784 3.784 4.021 -0.237 RESID 112 (L): C 177.162 177.162 176.314 0.848 RESID 112 (L): CA 56.737 56.737 55.782 0.954 RESID 112 (L): CB 38.223 38.223 39.773 -1.550 RESID 112 (L): H 8.031 8.031 7.609 0.422 RESID 113 (S): N 116.989 116.989 113.488 3.501 RESID 113 (S): HA 4.267 4.267 4.479 -0.212 RESID 113 (S): C 173.074 173.074 174.707 -1.633 RESID 113 (S): CA 58.927 58.927 58.245 0.682 RESID 113 (S): CB 63.590 63.590 63.256 0.334 RESID 113 (S): H 8.226 8.226 8.131 0.095 RESID 114 (E): N 118.423 118.423 121.135 -2.712 RESID 114 (E): HA 5.445 5.445 4.510 0.935 RESID 114 (E): C 176.914 176.914 175.198 1.716 RESID 114 (E): CA 54.456 54.456 56.605 -2.149 RESID 114 (E): CB 33.419 33.419 30.798 2.621 RESID 114 (E): H 8.278 8.278 7.824 0.454 RESID 115 (V): N 120.536 120.536 123.730 -3.194 RESID 115 (V): HA 4.476 4.476 4.628 -0.152 RESID 115 (V): C 173.316 173.316 173.949 -0.633 RESID 115 (V): CA 60.669 60.669 60.848 -0.179 RESID 115 (V): CB 35.186 35.186 35.844 -0.658 RESID 115 (V): H 8.591 8.591 8.737 -0.146 RESID 116 (T): N 120.039 120.039 122.351 -2.312 RESID 116 (T): HA 5.472 5.472 5.531 -0.059 RESID 116 (T): C 173.805 173.805 173.763 0.042 RESID 116 (T): CA 59.714 59.714 59.458 0.256 RESID 116 (T): CB 70.772 70.772 69.937 0.835 RESID 116 (T): H 8.286 8.286 8.264 0.022 RESID 117 (F): N 121.867 121.867 123.036 -1.169 RESID 117 (F): HA 4.894 4.894 5.017 -0.123 RESID 117 (F): C 172.895 172.895 173.090 -0.195 RESID 117 (F): CA 55.477 55.477 56.158 -0.681 RESID 117 (F): CB 40.117 40.117 41.245 -1.128 RESID 117 (F): H 8.370 8.370 8.736 -0.366 RESID 118 (S): N 114.737 114.737 115.153 -0.416 RESID 118 (S): HA 5.466 5.466 5.352 0.114 RESID 118 (S): C 173.624 173.624 173.430 0.194 RESID 118 (S): CA 56.619 56.619 57.609 -0.990 RESID 118 (S): CB 65.014 65.014 65.900 -0.886 RESID 118 (S): H 8.637 8.637 8.531 0.106 RESID 119 (L): N 123.080 123.080 124.278 -1.198 RESID 119 (L): HA 4.697 4.697 4.731 -0.034 RESID 119 (L): C 174.640 174.640 175.246 -0.606 RESID 119 (L): CA 53.535 53.535 53.853 -0.318 RESID 119 (L): CB 46.771 46.771 45.467 1.304 RESID 119 (L): H 9.007 9.007 9.174 -0.167 RESID 120 (Q): N 123.739 123.739 124.006 -0.267 RESID 120 (Q): HA 5.006 5.006 5.162 -0.156 RESID 120 (Q): C 175.709 175.709 174.815 0.894 RESID 120 (Q): CA 54.483 54.483 54.845 -0.362 RESID 120 (Q): CB 29.297 29.297 29.703 -0.406 RESID 120 (Q): H 8.479 8.479 8.504 -0.025 RESID 121 (V): N 118.873 118.873 120.152 -1.279 RESID 121 (V): HA 4.382 4.382 4.343 0.039 RESID 121 (V): C 173.572 173.572 173.680 -0.108 RESID 121 (V): CA 58.134 58.134 59.259 -1.125 RESID 121 (V): CB 35.283 35.283 35.810 -0.527 RESID 121 (V): H 8.846 8.846 8.846 -0.000 RESID 122 (D): N 121.269 121.269 119.998 1.271 RESID 122 (D): HA 4.466 4.466 4.699 -0.233 RESID 122 (D): C 176.911 176.911 177.601 -0.690 RESID 122 (D): CA 52.878 52.878 53.867 -0.989 RESID 122 (D): CB 41.943 41.943 43.271 -1.328 RESID 122 (D): H 6.289 6.289 8.310 -2.021 RESID 123 (A): N 126.066 126.066 125.516 0.550 RESID 123 (A): HA 3.777 3.777 4.092 -0.315 RESID 123 (A): C 177.018 177.018 177.882 -0.864 RESID 123 (A): CA 54.607 54.607 54.512 0.095 RESID 123 (A): CB 18.923 18.923 19.359 -0.436 RESID 123 (A): H 8.468 8.468 8.723 -0.255 RESID 124 (D): N 112.700 112.700 116.170 -3.470 RESID 124 (D): HA 4.662 4.662 4.728 -0.066 RESID 124 (D): C 177.275 177.275 175.396 1.879 RESID 124 (D): CA 53.813 53.813 52.750 1.063 RESID 124 (D): CB 40.198 40.198 40.765 -0.567 RESID 124 (D): H 8.342 8.342 8.447 -0.105 RESID 125 (F): N 121.605 121.605 121.105 0.500 RESID 125 (F): HA 4.511 4.511 4.418 0.093 RESID 125 (F): C 176.641 176.641 175.218 1.423 RESID 125 (F): CA 56.208 56.208 58.472 -2.264 RESID 125 (F): CB 38.709 38.709 40.334 -1.625 RESID 125 (F): H 7.806 7.806 7.368 0.438 RESID 126 (E): N 120.745 120.745 126.180 -5.435 RESID 126 (E): HA 4.217 4.217 4.306 -0.089 RESID 126 (E): C 179.341 179.341 177.547 1.794 RESID 126 (E): CA 55.994 55.994 56.949 -0.955 RESID 126 (E): CB 30.893 30.893 30.294 0.599 RESID 126 (E): H 8.452 8.452 8.201 0.251 RESID 127 (L): N 123.653 123.653 123.999 -0.346 RESID 127 (L): HA 4.004 4.004 4.306 -0.302 RESID 127 (L): C 179.438 179.438 179.078 0.360 RESID 127 (L): CA 58.474 58.474 57.351 1.123 RESID 127 (L): CB 43.065 43.065 40.927 2.138 RESID 127 (L): H 8.395 8.395 8.920 -0.525 RESID 128 (H): N 116.073 116.073 120.481 -4.408 RESID 128 (H): HA 4.001 4.001 4.212 -0.211 RESID 128 (H): C 177.697 177.697 177.337 0.360 RESID 128 (H): CA 59.863 59.863 60.184 -0.322 RESID 128 (H): CB 29.995 29.995 30.137 -0.142 RESID 128 (H): H 8.911 8.911 8.204 0.707 RESID 129 (N): N 118.835 118.835 117.805 1.030 RESID 129 (N): HA 4.298 4.298 4.519 -0.221 RESID 129 (N): C 177.857 177.857 177.837 0.020 RESID 129 (N): CA 55.210 55.210 55.957 -0.747 RESID 129 (N): CB 38.223 38.223 37.979 0.244 RESID 129 (N): H 6.621 6.621 8.086 -1.465 RESID 130 (F): N 121.265 121.265 121.603 -0.338 RESID 130 (F): HA 4.265 4.265 4.545 -0.280 RESID 130 (F): C 177.165 177.165 177.313 -0.148 RESID 130 (F): CA 61.025 61.025 61.834 -0.809 RESID 130 (F): CB 39.731 39.731 39.376 0.355 RESID 130 (F): H 7.787 7.787 8.896 -1.109 RESID 131 (R): N 119.461 119.461 119.187 0.274 RESID 131 (R): HA 3.468 3.468 3.860 -0.392 RESID 131 (R): C 178.925 178.925 178.178 0.747 RESID 131 (R): CA 59.998 59.998 58.991 1.007 RESID 131 (R): CB 30.125 30.125 29.400 0.725 RESID 131 (R): H 8.896 8.896 8.618 0.278 RESID 132 (A): N 121.581 121.581 123.586 -2.005 RESID 132 (A): HA 4.075 4.075 4.176 -0.101 RESID 132 (A): C 180.711 180.711 179.474 1.237 RESID 132 (A): CA 54.921 54.921 54.590 0.331 RESID 132 (A): CB 17.632 17.632 18.588 -0.956 RESID 132 (A): H 7.396 7.396 7.505 -0.109 RESID 133 (L): N 119.857 119.857 119.480 0.377 RESID 133 (L): HA 4.048 4.048 4.046 0.002 RESID 133 (L): C 179.789 179.789 178.575 1.214 RESID 133 (L): CA 57.419 57.419 58.324 -0.905 RESID 133 (L): CB 42.038 42.038 41.598 0.440 RESID 133 (L): H 7.583 7.583 8.137 -0.554 RESID 134 (C): N 115.570 115.570 117.355 -1.785 RESID 134 (C): HA 3.823 3.823 4.078 -0.255 RESID 134 (C): C 178.409 178.409 176.957 1.452 RESID 134 (C): CA 64.044 64.044 63.798 0.246 RESID 134 (C): CB 26.908 26.908 26.786 0.122 RESID 134 (C): H 7.861 7.861 8.211 -0.350 RESID 135 (E): N 124.038 124.038 122.205 1.833 RESID 135 (E): HA 3.934 3.934 4.071 -0.137 RESID 135 (E): C 178.661 178.661 178.542 0.119 RESID 135 (E): CA 58.914 58.914 59.267 -0.353 RESID 135 (E): CB 29.255 29.255 29.570 -0.315 RESID 135 (E): H 7.791 7.791 7.971 -0.180 RESID 136 (L): N 120.552 120.552 120.119 0.433 RESID 136 (L): HA 3.857 3.857 3.981 -0.124 RESID 136 (L): C 179.347 179.347 178.581 0.766 RESID 136 (L): CA 57.596 57.596 57.860 -0.264 RESID 136 (L): CB 41.456 41.456 41.936 -0.480 RESID 136 (L): H 7.440 7.440 7.857 -0.417 RESID 137 (E): N 114.580 114.580 117.433 -2.853 RESID 137 (E): HA 3.811 3.811 3.862 -0.051 RESID 137 (E): C 177.943 177.943 178.189 -0.246 RESID 137 (E): CA 56.935 56.935 58.108 -1.173 RESID 137 (E): CB 29.097 29.097 29.049 0.048 RESID 137 (E): H 7.363 7.363 7.738 -0.375 RESID 138 (S): N 110.577 110.577 112.542 -1.965 RESID 138 (S): HA 4.103 4.103 4.341 -0.238 RESID 138 (S): C 175.808 175.808 176.005 -0.197 RESID 138 (S): CA 59.314 59.314 58.742 0.572 RESID 138 (S): CB 66.341 66.341 64.738 1.603 RESID 138 (S): H 7.731 7.731 7.869 -0.138 RESID 139 (G): N 112.370 112.370 112.278 0.092 RESID 139 (G): C 174.111 174.111 173.640 0.471 RESID 139 (G): CA 45.527 45.527 45.660 -0.133 RESID 139 (G): H 7.997 7.997 8.286 -0.289 RESID 140 (I): N 123.665 123.665 116.212 7.453 RESID 140 (I): HA 4.147 4.147 4.616 -0.469 RESID 140 (I): CA 58.157 58.157 57.158 0.999 RESID 140 (I): CB 38.769 38.769 39.454 -0.685 RESID 140 (I): H 8.039 8.039 7.245 0.794 RESID 141 (P): HA 4.039 4.039 4.567 -0.528 RESID 141 (P): C 178.482 178.482 177.316 1.166 RESID 141 (P): CA 62.804 62.804 62.439 0.365 RESID 141 (P): CB 31.975 31.975 31.778 0.197 RESID 142 (A): N 128.827 128.827 129.433 -0.606 RESID 142 (A): HA 4.058 4.058 4.126 -0.068 RESID 142 (A): C 180.067 180.067 179.119 0.948 RESID 142 (A): CA 53.983 53.983 54.637 -0.654 RESID 142 (A): CB 18.781 18.781 18.849 -0.068 RESID 142 (A): H 9.166 9.166 9.322 -0.156 RESID 143 (A): N 118.038 118.038 120.287 -2.249 RESID 143 (A): HA 4.079 4.079 4.081 -0.002 RESID 143 (A): C 178.775 178.775 178.526 0.249 RESID 143 (A): CA 54.036 54.036 54.089 -0.053 RESID 143 (A): CB 18.655 18.655 18.584 0.071 RESID 143 (A): H 8.494 8.494 8.561 -0.067 RESID 144 (E): N 114.118 114.118 116.796 -2.678 RESID 144 (E): HA 4.397 4.397 4.522 -0.125 RESID 144 (E): C 176.061 176.061 175.579 0.482 RESID 144 (E): CA 54.972 54.972 55.801 -0.829 RESID 144 (E): CB 30.716 30.716 30.199 0.517 RESID 144 (E): H 7.722 7.722 7.918 -0.196 RESID 145 (S): N 113.079 113.079 114.322 -1.243 RESID 145 (S): HA 4.591 4.591 5.105 -0.514 RESID 145 (S): C 173.880 173.880 173.308 0.572 RESID 145 (S): CA 57.641 57.641 56.351 1.290 RESID 145 (S): CB 64.948 64.948 66.208 -1.260 RESID 145 (S): H 7.335 7.335 7.646 -0.311 RESID 146 (Q): N 121.084 121.084 117.254 3.830 RESID 146 (Q): HA 4.507 4.507 4.814 -0.307 RESID 146 (Q): C 174.580 174.580 173.717 0.863 RESID 146 (Q): CA 54.282 54.282 54.670 -0.388 RESID 146 (Q): CB 31.119 31.119 31.728 -0.609 RESID 146 (Q): H 8.729 8.729 8.837 -0.108 RESID 147 (I): N 125.168 125.168 123.451 1.717 RESID 147 (I): HA 4.896 4.896 5.082 -0.186 RESID 147 (I): C 175.032 175.032 173.702 1.330 RESID 147 (I): CA 59.471 59.471 59.398 0.073 RESID 147 (I): CB 38.420 38.420 41.244 -2.824 RESID 147 (I): H 8.883 8.883 8.482 0.401 RESID 148 (V): N 128.681 128.681 122.873 5.808 RESID 148 (V): HA 4.450 4.450 5.172 -0.722 RESID 148 (V): C 174.563 174.563 173.054 1.509 RESID 148 (V): CA 60.788 60.788 59.379 1.409 RESID 148 (V): CB 34.290 34.290 35.584 -1.294 RESID 148 (V): H 9.540 9.540 9.168 0.371 RESID 149 (Y): N 126.782 126.782 124.878 1.904 RESID 149 (Y): HA 4.954 4.954 5.016 -0.062 RESID 149 (Y): C 174.821 174.821 174.826 -0.005 RESID 149 (Y): CA 55.326 55.326 56.518 -1.192 RESID 149 (Y): CB 41.734 41.734 42.029 -0.295 RESID 149 (Y): H 8.531 8.531 8.934 -0.403 RESID 150 (A): N 133.938 133.938 130.484 3.454 RESID 150 (A): HA 3.566 3.566 3.697 -0.131 RESID 150 (A): C 176.721 176.721 176.418 0.303 RESID 150 (A): CA 52.615 52.615 52.896 -0.281 RESID 150 (A): CB 15.629 15.629 16.494 -0.865 RESID 150 (A): H 8.859 8.859 9.292 -0.433 RESID 151 (E): N 106.551 106.551 110.895 -4.344 RESID 151 (E): HA 3.427 3.427 3.786 -0.359 RESID 151 (E): C 175.774 175.774 175.359 0.415 RESID 151 (E): CA 57.574 57.574 57.661 -0.087 RESID 151 (E): CB 27.549 27.549 28.917 -1.368 RESID 151 (E): H 8.234 8.234 8.460 -0.226 RESID 152 (R): N 122.088 122.088 118.010 4.078 RESID 152 (R): HA 4.861 4.861 4.911 -0.050 RESID 152 (R): CA 52.541 52.541 52.564 -0.023 RESID 152 (R): CB 31.736 31.736 30.966 0.770 RESID 152 (R): H 7.940 7.940 7.998 -0.058 RESID 153 (P): HA 4.828 4.828 4.880 -0.052 RESID 153 (P): C 177.060 177.060 177.150 -0.090 RESID 153 (P): CA 61.661 61.661 62.460 -0.799 RESID 153 (P): CB 31.416 31.416 32.532 -1.116 RESID 154 (L): N 125.156 125.156 125.716 -0.560 RESID 154 (L): HA 4.281 4.281 4.579 -0.298 RESID 154 (L): C 177.761 177.761 178.091 -0.330 RESID 154 (L): CA 53.544 53.544 53.978 -0.434 RESID 154 (L): CB 39.677 39.677 39.610 0.067 RESID 154 (L): H 8.886 8.886 8.418 0.468 RESID 155 (T): N 111.734 111.734 115.244 -3.510 RESID 155 (T): HA 4.334 4.334 4.145 0.189 RESID 155 (T): C 174.355 174.355 175.546 -1.191 RESID 155 (T): CA 61.826 61.826 64.593 -2.767 RESID 155 (T): CB 69.814 69.814 69.029 0.785 RESID 155 (T): H 8.000 8.000 8.138 -0.138 RESID 156 (D): N 121.645 121.645 123.259 -1.614 RESID 156 (D): HA 4.881 4.881 4.770 0.111 RESID 156 (D): CA 52.666 52.666 54.012 -1.346 RESID 156 (D): CB 40.535 40.535 41.970 -1.435 RESID 156 (D): H 7.662 7.662 7.774 -0.112 RESID 157 (N): HA 4.585 4.585 4.665 -0.080 RESID 157 (N): C 176.048 176.048 176.280 -0.232 RESID 157 (N): CA 54.889 54.889 54.276 0.613 RESID 157 (N): CB 38.879 38.879 38.925 -0.046 RESID 158 (H): N 116.116 116.116 121.009 -4.893 RESID 158 (H): HA 4.910 4.910 4.607 0.303 RESID 158 (H): C 174.432 174.432 176.044 -1.612 RESID 158 (H): CA 55.464 55.464 57.296 -1.832 RESID 158 (H): CB 28.919 28.919 30.385 -1.466 RESID 158 (H): H 8.422 8.422 8.116 0.306 RESID 159 (R): N 120.591 120.591 120.060 0.531 RESID 159 (R): HA 4.292 4.292 4.009 0.283 RESID 159 (R): C 176.068 176.068 176.049 0.019 RESID 159 (R): CA 54.829 54.829 57.612 -2.783 RESID 159 (R): CB 31.660 31.660 30.860 0.800 RESID 159 (R): H 7.092 7.092 8.146 -1.054 RESID 160 (S): N 118.074 118.074 116.011 2.063 RESID 160 (S): HA 4.947 4.947 5.030 -0.083 RESID 160 (S): C 176.459 176.459 176.639 -0.180 RESID 160 (S): CA 56.232 56.232 56.912 -0.680 RESID 160 (S): CB 65.085 65.085 65.412 -0.327 RESID 160 (S): H 8.658 8.658 7.988 0.670 RESID 161 (L): N 119.816 119.816 121.383 -1.567 RESID 161 (L): HA 3.948 3.948 4.053 -0.105 RESID 161 (L): C 180.140 180.140 178.618 1.522 RESID 161 (L): CA 58.003 58.003 58.073 -0.070 RESID 161 (L): CB 39.545 39.545 41.048 -1.503 RESID 161 (L): H 8.404 8.404 8.545 -0.141 RESID 162 (A): N 119.775 119.775 120.699 -0.924 RESID 162 (A): HA 4.034 4.034 3.989 0.045 RESID 162 (A): C 182.331 182.331 179.963 2.368 RESID 162 (A): CA 54.506 54.506 54.916 -0.409 RESID 162 (A): CB 17.924 17.924 18.100 -0.176 RESID 162 (A): H 8.637 8.637 8.279 0.358 RESID 163 (S): N 116.587 116.587 115.031 1.556 RESID 163 (S): HA 4.076 4.076 4.244 -0.168 RESID 163 (S): C 177.404 177.404 175.494 1.910 RESID 163 (S): CA 60.665 60.665 60.712 -0.047 RESID 163 (S): CB 62.215 62.215 63.020 -0.805 RESID 163 (S): H 8.140 8.140 7.810 0.330 RESID 164 (Y): N 120.891 120.891 119.371 1.520 RESID 164 (Y): HA 4.465 4.465 4.569 -0.104 RESID 164 (Y): C 175.911 175.911 175.764 0.147 RESID 164 (Y): CA 59.970 59.970 58.356 1.614 RESID 164 (Y): CB 39.150 39.150 39.154 -0.004 RESID 164 (Y): H 7.635 7.635 7.852 -0.217 RESID 165 (G): N 106.365 106.365 107.204 -0.839 RESID 165 (G): C 173.834 173.834 174.633 -0.799 RESID 165 (G): CA 44.773 44.773 45.449 -0.676 RESID 165 (G): H 7.868 7.868 7.736 0.132 RESID 166 (L): N 119.882 119.882 122.775 -2.893 RESID 166 (L): HA 3.905 3.905 4.141 -0.236 RESID 166 (L): C 175.688 175.688 176.216 -0.528 RESID 166 (L): CA 55.780 55.780 54.336 1.444 RESID 166 (L): CB 42.281 42.281 40.141 2.140 RESID 166 (L): H 6.595 6.595 7.739 -1.144 RESID 167 (K): N 119.566 119.566 121.616 -2.050 RESID 167 (K): HA 4.447 4.447 4.350 0.097 RESID 167 (K): C 174.800 174.800 176.141 -1.341 RESID 167 (K): CA 53.843 53.843 54.953 -1.110 RESID 167 (K): CB 35.493 35.493 33.358 2.135 RESID 167 (K): H 8.570 8.570 7.973 0.597 RESID 168 (D): N 116.485 116.485 121.044 -4.559 RESID 168 (D): HA 4.140 4.140 4.383 -0.243 RESID 168 (D): C 177.544 177.544 177.517 0.027 RESID 168 (D): CA 56.207 56.207 55.279 0.928 RESID 168 (D): CB 42.007 42.007 39.811 2.196 RESID 168 (D): H 8.054 8.054 8.366 -0.312 RESID 169 (G): N 114.942 114.942 114.708 0.234 RESID 169 (G): C 175.186 175.186 174.413 0.773 RESID 169 (G): CA 44.889 44.889 44.758 0.131 RESID 169 (G): H 9.146 9.146 8.881 0.265 RESID 170 (D): N 122.110 122.110 121.553 0.557 RESID 170 (D): HA 4.731 4.731 4.924 -0.193 RESID 170 (D): C 174.550 174.550 175.009 -0.459 RESID 170 (D): CA 54.913 54.913 54.334 0.579 RESID 170 (D): CB 42.308 42.308 42.384 -0.076 RESID 170 (D): H 8.001 8.001 8.122 -0.121 RESID 171 (V): N 117.379 117.379 120.701 -3.322 RESID 171 (V): HA 5.072 5.072 5.130 -0.058 RESID 171 (V): C 176.316 176.316 174.261 2.055 RESID 171 (V): CA 59.735 59.735 60.499 -0.764 RESID 171 (V): CB 34.001 34.001 35.033 -1.032 RESID 171 (V): H 7.962 7.962 8.183 -0.221 RESID 172 (V): N 122.434 122.434 127.255 -4.821 RESID 172 (V): HA 4.660 4.660 4.647 0.013 RESID 172 (V): C 173.454 173.454 174.605 -1.151 RESID 172 (V): CA 59.462 59.462 60.258 -0.796 RESID 172 (V): CB 34.809 34.809 34.519 0.290 RESID 172 (V): H 8.931 8.931 9.055 -0.124 RESID 173 (I): N 124.245 124.245 125.218 -0.973 RESID 173 (I): HA 5.041 5.041 4.904 0.137 RESID 173 (I): C 174.643 174.643 174.140 0.503 RESID 173 (I): CA 59.098 59.098 60.044 -0.946 RESID 173 (I): CB 39.799 39.799 41.053 -1.254 RESID 173 (I): H 8.647 8.647 9.172 -0.525 RESID 174 (L): N 129.949 129.949 128.049 1.900 RESID 174 (L): HA 5.218 5.218 5.170 0.048 RESID 174 (L): C 175.100 175.100 174.592 0.508 RESID 174 (L): CA 53.187 53.187 53.184 0.003 RESID 174 (L): CB 45.157 45.157 45.767 -0.609 RESID 174 (L): H 8.906 8.906 9.137 -0.231 RESID 175 (R): N 124.110 124.110 123.370 0.740 RESID 175 (R): HA 5.037 5.037 5.221 -0.184 RESID 175 (R): C 174.849 174.849 174.512 0.337 RESID 175 (R): CA 54.087 54.087 54.683 -0.596 RESID 175 (R): CB 32.882 32.882 33.674 -0.792 RESID 175 (R): H 8.995 8.995 9.300 -0.305 N HA C CA CB H RESID 96 (I): 4.897 -0.544 0.106 0.367 -2.119 -0.151 RESID 97 (E): 4.106 0.246 0.216 -0.282 -0.091 -0.409 RESID 98 (G): 2.140 ----- 0.717 0.434 ----- 0.514 RESID 99 (R): -1.216 -0.355 1.555 -0.428 -1.994 -0.257 RESID 100 (H): 1.032 -0.124 1.821 0.562 -0.619 0.236 RESID 101 (M): 3.080 -0.415 -0.820 -0.178 -1.232 -0.316 RESID 102 (L): 3.666 -0.576 2.354 -0.265 -2.542 0.626 RESID 103 (L): -0.889 -0.172 0.418 -0.762 -1.087 -0.363 RESID 104 (T): 0.238 -0.141 -1.507 -0.383 -0.001 -0.367 RESID 105 (V): 1.994 -0.197 1.012 -0.602 -2.118 0.052 RESID 106 (Y): -2.144 -0.188 0.850 0.416 -1.330 -0.483 RESID 107 (C): -3.920 0.432 1.209 -0.138 -0.782 -0.288 RESID 108 (V): -1.637 0.325 2.362 -0.091 -0.565 -0.403 RESID 109 (R): -1.430 -0.853 1.366 1.854 -2.005 -0.104 RESID 110 (R): -1.766 -0.131 0.070 -0.391 -0.671 0.182 RESID 111 (D): -2.278 -0.316 0.763 -0.115 -1.115 -0.301 RESID 112 (L): -4.098 -0.237 0.848 0.954 -1.550 0.422 RESID 113 (S): 3.501 -0.212 -1.633 0.682 0.334 0.095 RESID 114 (E): -2.712 0.935 1.716 -2.149 2.621 0.454 RESID 115 (V): -3.194 -0.152 -0.633 -0.179 -0.658 -0.146 RESID 116 (T): -2.312 -0.059 0.042 0.256 0.835 0.022 RESID 117 (F): -1.169 -0.123 -0.195 -0.681 -1.128 -0.366 RESID 118 (S): -0.416 0.114 0.194 -0.990 -0.886 0.106 RESID 119 (L): -1.198 -0.034 -0.606 -0.318 1.304 -0.167 RESID 120 (Q): -0.267 -0.156 0.894 -0.362 -0.406 -0.025 RESID 121 (V): -1.279 0.039 -0.108 -1.125 -0.527 -0.000 RESID 122 (D): 1.271 -0.233 -0.690 -0.989 -1.328 -2.021 RESID 123 (A): 0.550 -0.315 -0.864 0.095 -0.436 -0.255 RESID 124 (D): -3.470 -0.066 1.879 1.063 -0.567 -0.105 RESID 125 (F): 0.500 0.093 1.423 -2.264 -1.625 0.438 RESID 126 (E): -5.435 -0.089 1.794 -0.955 0.599 0.251 RESID 127 (L): -0.346 -0.302 0.360 1.123 2.138 -0.525 RESID 128 (H): -4.408 -0.211 0.360 -0.322 -0.142 0.707 RESID 129 (N): 1.030 -0.221 0.020 -0.747 0.244 -1.465 RESID 130 (F): -0.338 -0.280 -0.148 -0.809 0.355 -1.109 RESID 131 (R): 0.274 -0.392 0.747 1.007 0.725 0.278 RESID 132 (A): -2.005 -0.101 1.237 0.331 -0.956 -0.109 RESID 133 (L): 0.377 0.002 1.214 -0.905 0.440 -0.554 RESID 134 (C): -1.785 -0.255 1.452 0.246 0.122 -0.350 RESID 135 (E): 1.833 -0.137 0.119 -0.353 -0.315 -0.180 RESID 136 (L): 0.433 -0.124 0.766 -0.264 -0.480 -0.417 RESID 137 (E): -2.853 -0.051 -0.246 -1.173 0.048 -0.375 RESID 138 (S): -1.965 -0.238 -0.197 0.572 1.603 -0.138 RESID 139 (G): 0.092 ----- 0.471 -0.133 ----- -0.289 RESID 140 (I): 7.453 -0.469 ----- 0.999 -0.685 0.794 RESID 141 (P): ----- -0.528 1.166 0.365 0.197 ----- RESID 142 (A): -0.606 -0.068 0.948 -0.654 -0.068 -0.156 RESID 143 (A): -2.249 -0.002 0.249 -0.053 0.071 -0.067 RESID 144 (E): -2.678 -0.125 0.482 -0.829 0.517 -0.196 RESID 145 (S): -1.243 -0.514 0.572 1.290 -1.260 -0.311 RESID 146 (Q): 3.830 -0.307 0.863 -0.388 -0.609 -0.108 RESID 147 (I): 1.717 -0.186 1.330 0.073 -2.824 0.401 RESID 148 (V): 5.808 -0.722 1.509 1.409 -1.294 0.371 RESID 149 (Y): 1.904 -0.062 -0.005 -1.192 -0.295 -0.403 RESID 150 (A): 3.454 -0.131 0.303 -0.281 -0.865 -0.433 RESID 151 (E): -4.344 -0.359 0.415 -0.087 -1.368 -0.226 RESID 152 (R): 4.078 -0.050 ----- -0.023 0.770 -0.058 RESID 153 (P): ----- -0.052 -0.090 -0.799 -1.116 ----- RESID 154 (L): -0.560 -0.298 -0.330 -0.434 0.067 0.468 RESID 155 (T): -3.510 0.189 -1.191 -2.767 0.785 -0.138 RESID 156 (D): -1.614 0.111 ----- -1.346 -1.435 -0.112 RESID 157 (N): ----- -0.080 -0.232 0.613 -0.046 ----- RESID 158 (H): -4.893 0.303 -1.612 -1.832 -1.466 0.306 RESID 159 (R): 0.531 0.283 0.019 -2.783 0.800 -1.054 RESID 160 (S): 2.063 -0.083 -0.180 -0.680 -0.327 0.670 RESID 161 (L): -1.567 -0.105 1.522 -0.070 -1.503 -0.141 RESID 162 (A): -0.924 0.045 2.368 -0.409 -0.176 0.358 RESID 163 (S): 1.556 -0.168 1.910 -0.047 -0.805 0.330 RESID 164 (Y): 1.520 -0.104 0.147 1.614 -0.004 -0.217 RESID 165 (G): -0.839 ----- -0.799 -0.676 ----- 0.132 RESID 166 (L): -2.893 -0.236 -0.528 1.444 2.140 -1.144 RESID 167 (K): -2.050 0.097 -1.341 -1.110 2.135 0.597 RESID 168 (D): -4.559 -0.243 0.027 0.928 2.196 -0.312 RESID 169 (G): 0.234 ----- 0.773 0.131 ----- 0.265 RESID 170 (D): 0.557 -0.193 -0.459 0.579 -0.076 -0.121 RESID 171 (V): -3.322 -0.058 2.055 -0.764 -1.032 -0.221 RESID 172 (V): -4.821 0.013 -1.151 -0.796 0.290 -0.124 RESID 173 (I): -0.973 0.137 0.503 -0.946 -1.254 -0.525 RESID 174 (L): 1.900 0.048 0.508 0.003 -0.609 -0.231 RESID 175 (R): 0.740 -0.184 0.337 -0.596 -0.792 -0.305 DATA CS_STAT_INFO N RMS: 2.674 ppm Count: 77 Average Difference: 0.387 +/- 2.663 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 84 Average Difference: 0.088 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 1.043 ppm Count: 78 Average Difference: -0.427 +/- 0.957 ppm DATA CS_STAT_INFO CA RMS: 0.932 ppm Count: 81 Average Difference: 0.218 +/- 0.911 ppm DATA CS_STAT_INFO CB RMS: 1.181 ppm Count: 77 Average Difference: 0.388 +/- 1.123 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 77 Average Difference: 0.124 +/- 0.472 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 174.764 0.714 RESID 95 (H): CA 56.175 56.175 56.403 -0.228 RESID 95 (H): CB 30.684 30.684 29.731 0.953 RESID 96 (I): N 123.708 123.708 121.705 2.003 RESID 96 (I): HA 3.996 3.996 4.569 -0.573 RESID 96 (I): C 176.138 176.138 175.073 1.065 RESID 96 (I): CA 60.581 60.581 60.072 0.510 RESID 96 (I): CB 38.432 38.432 40.162 -1.730 RESID 96 (I): H 8.059 8.059 8.028 0.031 RESID 97 (E): N 125.458 125.458 119.356 6.102 RESID 97 (E): HA 4.513 4.513 4.134 0.379 RESID 97 (E): C 177.116 177.116 175.343 1.773 RESID 97 (E): CA 56.439 56.439 56.581 -0.142 RESID 97 (E): CB 30.017 30.017 30.108 -0.091 RESID 97 (E): H 8.444 8.444 8.649 -0.205 RESID 98 (G): N 110.618 110.618 106.091 4.527 RESID 98 (G): C 174.104 174.104 172.646 1.458 RESID 98 (G): CA 45.110 45.110 44.523 0.587 RESID 98 (G): H 8.382 8.382 8.109 0.273 RESID 99 (R): N 120.507 120.507 120.919 -0.412 RESID 99 (R): HA 4.202 4.202 4.451 -0.249 RESID 99 (R): C 175.895 175.895 175.549 0.346 RESID 99 (R): CA 55.354 55.354 56.177 -0.823 RESID 99 (R): CB 30.396 30.396 30.252 0.144 RESID 99 (R): H 8.133 8.133 8.464 -0.331 RESID 100 (H): N 119.799 119.799 121.658 -1.859 RESID 100 (H): HA 4.867 4.867 4.724 0.143 RESID 100 (H): C 174.942 174.942 173.773 1.169 RESID 100 (H): CA 55.327 55.327 55.943 -0.616 RESID 100 (H): CB 31.634 31.634 33.470 -1.836 RESID 100 (H): H 7.957 7.957 8.415 -0.458 RESID 101 (M): N 119.170 119.170 118.133 1.037 RESID 101 (M): HA 4.538 4.538 4.858 -0.320 RESID 101 (M): C 172.869 172.869 173.573 -0.704 RESID 101 (M): CA 54.364 54.364 54.549 -0.185 RESID 101 (M): CB 35.740 35.740 36.459 -0.719 RESID 101 (M): H 8.809 8.809 8.922 -0.113 RESID 102 (L): N 125.664 125.664 121.534 4.130 RESID 102 (L): HA 4.917 4.917 5.336 -0.419 RESID 102 (L): C 176.723 176.723 174.507 2.216 RESID 102 (L): CA 53.679 53.679 53.707 -0.028 RESID 102 (L): CB 42.939 42.939 45.116 -2.177 RESID 102 (L): H 9.121 9.121 8.381 0.740 RESID 103 (L): N 125.678 125.678 125.424 0.254 RESID 103 (L): HA 4.978 4.978 5.141 -0.163 RESID 103 (L): C 176.426 176.426 175.821 0.605 RESID 103 (L): CA 52.540 52.540 53.212 -0.672 RESID 103 (L): CB 44.909 44.909 46.474 -1.565 RESID 103 (L): H 8.747 8.747 9.273 -0.526 RESID 104 (T): N 119.440 119.440 117.691 1.749 RESID 104 (T): HA 4.417 4.417 4.907 -0.489 RESID 104 (T): C 171.950 171.950 173.470 -1.520 RESID 104 (T): CA 62.365 62.365 61.750 0.615 RESID 104 (T): CB 69.608 69.608 70.160 -0.552 RESID 104 (T): H 8.416 8.416 8.946 -0.530 RESID 105 (V): N 127.426 127.426 124.350 3.076 RESID 105 (V): HA 4.559 4.559 4.526 0.033 RESID 105 (V): C 174.685 174.685 173.430 1.255 RESID 105 (V): CA 60.031 60.031 60.776 -0.745 RESID 105 (V): CB 31.897 31.897 34.248 -2.351 RESID 105 (V): H 8.956 8.956 8.939 0.017 RESID 106 (Y): N 127.513 127.513 128.857 -1.344 RESID 106 (Y): HA 4.801 4.801 4.988 -0.187 RESID 106 (Y): C 174.460 174.460 173.864 0.596 RESID 106 (Y): CA 55.620 55.620 56.263 -0.643 RESID 106 (Y): CB 38.878 38.878 40.982 -2.104 RESID 106 (Y): H 8.693 8.693 9.149 -0.456 RESID 107 (C): N 124.214 124.214 128.258 -4.044 RESID 107 (C): HA 5.482 5.482 5.278 0.204 RESID 107 (C): C 174.009 174.009 173.468 0.541 RESID 107 (C): CA 56.129 56.129 56.522 -0.393 RESID 107 (C): CB 28.919 28.919 29.295 -0.376 RESID 107 (C): H 8.931 8.931 9.090 -0.159 RESID 108 (V): N 127.025 127.025 128.825 -1.800 RESID 108 (V): HA 4.487 4.487 4.560 -0.073 RESID 108 (V): C 176.608 176.608 174.488 2.120 RESID 108 (V): CA 61.041 61.041 61.498 -0.457 RESID 108 (V): CB 33.145 33.145 33.932 -0.787 RESID 108 (V): H 8.619 8.619 9.253 -0.634 RESID 109 (R): N 124.574 124.574 125.228 -0.654 RESID 109 (R): HA 4.353 4.353 4.763 -0.410 RESID 109 (R): C 178.919 178.919 177.237 1.682 RESID 109 (R): CA 56.248 56.248 54.331 1.917 RESID 109 (R): CB 31.000 31.000 33.119 -2.119 RESID 109 (R): H 8.626 8.626 8.813 -0.187 RESID 110 (R): N 121.981 121.981 123.275 -1.294 RESID 110 (R): HA 3.975 3.975 4.153 -0.178 RESID 110 (R): C 176.883 176.883 176.748 0.135 RESID 110 (R): CA 58.415 58.415 58.706 -0.291 RESID 110 (R): CB 29.350 29.350 30.034 -0.684 RESID 110 (R): H 8.600 8.600 8.908 -0.308 RESID 111 (D): N 115.829 115.829 118.504 -2.675 RESID 111 (D): HA 4.328 4.328 4.706 -0.378 RESID 111 (D): C 176.670 176.670 175.899 0.771 RESID 111 (D): CA 53.132 53.132 53.013 0.119 RESID 111 (D): CB 39.193 39.193 40.287 -1.094 RESID 111 (D): H 7.618 7.618 8.058 -0.440 RESID 112 (L): N 113.260 113.260 117.714 -4.454 RESID 112 (L): HA 3.784 3.784 4.045 -0.261 RESID 112 (L): C 177.162 177.162 176.253 0.909 RESID 112 (L): CA 56.737 56.737 55.769 0.968 RESID 112 (L): CB 38.223 38.223 39.828 -1.605 RESID 112 (L): H 8.031 8.031 7.666 0.365 RESID 113 (S): N 116.989 116.989 113.055 3.934 RESID 113 (S): HA 4.267 4.267 4.393 -0.126 RESID 113 (S): C 173.074 173.074 174.614 -1.540 RESID 113 (S): CA 58.927 58.927 58.565 0.362 RESID 113 (S): CB 63.590 63.590 63.029 0.561 RESID 113 (S): H 8.226 8.226 8.182 0.044 RESID 114 (E): N 118.423 118.423 119.708 -1.285 RESID 114 (E): HA 5.445 5.445 4.543 0.902 RESID 114 (E): C 176.914 176.914 175.412 1.502 RESID 114 (E): CA 54.456 54.456 56.289 -1.833 RESID 114 (E): CB 33.419 33.419 30.890 2.529 RESID 114 (E): H 8.278 8.278 7.665 0.613 RESID 115 (V): N 120.536 120.536 122.239 -1.703 RESID 115 (V): HA 4.476 4.476 4.363 0.113 RESID 115 (V): C 173.316 173.316 173.464 -0.148 RESID 115 (V): CA 60.669 60.669 60.267 0.402 RESID 115 (V): CB 35.186 35.186 35.026 0.160 RESID 115 (V): H 8.591 8.591 8.443 0.148 RESID 116 (T): N 120.039 120.039 119.848 0.191 RESID 116 (T): HA 5.472 5.472 5.194 0.278 RESID 116 (T): C 173.805 173.805 173.259 0.546 RESID 116 (T): CA 59.714 59.714 60.283 -0.569 RESID 116 (T): CB 70.772 70.772 69.756 1.016 RESID 116 (T): H 8.286 8.286 7.940 0.346 RESID 117 (F): N 121.867 121.867 122.106 -0.239 RESID 117 (F): HA 4.894 4.894 4.929 -0.035 RESID 117 (F): C 172.895 172.895 172.829 0.066 RESID 117 (F): CA 55.477 55.477 56.313 -0.836 RESID 117 (F): CB 40.117 40.117 40.852 -0.735 RESID 117 (F): H 8.370 8.370 8.673 -0.303 RESID 118 (S): N 114.737 114.737 115.544 -0.807 RESID 118 (S): HA 5.466 5.466 5.363 0.103 RESID 118 (S): C 173.624 173.624 173.345 0.279 RESID 118 (S): CA 56.619 56.619 57.805 -1.186 RESID 118 (S): CB 65.014 65.014 66.219 -1.205 RESID 118 (S): H 8.637 8.637 8.492 0.145 RESID 119 (L): N 123.080 123.080 122.956 0.124 RESID 119 (L): HA 4.697 4.697 4.801 -0.104 RESID 119 (L): C 174.640 174.640 174.975 -0.335 RESID 119 (L): CA 53.535 53.535 54.093 -0.558 RESID 119 (L): CB 46.771 46.771 46.374 0.397 RESID 119 (L): H 9.007 9.007 9.264 -0.257 RESID 120 (Q): N 123.739 123.739 123.252 0.487 RESID 120 (Q): HA 5.006 5.006 5.021 -0.015 RESID 120 (Q): C 175.709 175.709 174.849 0.860 RESID 120 (Q): CA 54.483 54.483 55.127 -0.644 RESID 120 (Q): CB 29.297 29.297 30.163 -0.865 RESID 120 (Q): H 8.479 8.479 8.561 -0.082 RESID 121 (V): N 118.873 118.873 120.302 -1.429 RESID 121 (V): HA 4.382 4.382 4.032 0.350 RESID 121 (V): C 173.572 173.572 173.095 0.477 RESID 121 (V): CA 58.134 58.134 59.246 -1.112 RESID 121 (V): CB 35.283 35.283 35.264 0.019 RESID 121 (V): H 8.846 8.846 8.914 -0.068 RESID 122 (D): N 121.269 121.269 119.487 1.782 RESID 122 (D): HA 4.466 4.466 4.227 0.239 RESID 122 (D): C 176.911 176.911 177.182 -0.271 RESID 122 (D): CA 52.878 52.878 52.871 0.007 RESID 122 (D): CB 41.943 41.943 43.000 -1.057 RESID 122 (D): H 6.289 6.289 7.948 -1.659 RESID 123 (A): N 126.066 126.066 124.427 1.639 RESID 123 (A): HA 3.777 3.777 4.050 -0.273 RESID 123 (A): C 177.018 177.018 177.639 -0.621 RESID 123 (A): CA 54.607 54.607 54.578 0.029 RESID 123 (A): CB 18.923 18.923 19.268 -0.345 RESID 123 (A): H 8.468 8.468 8.550 -0.082 RESID 124 (D): N 112.700 112.700 116.461 -3.761 RESID 124 (D): HA 4.662 4.662 4.740 -0.078 RESID 124 (D): C 177.275 177.275 175.124 2.151 RESID 124 (D): CA 53.813 53.813 53.117 0.696 RESID 124 (D): CB 40.198 40.198 40.616 -0.418 RESID 124 (D): H 8.342 8.342 7.928 0.414 RESID 125 (F): N 121.605 121.605 121.004 0.601 RESID 125 (F): HA 4.511 4.511 4.436 0.075 RESID 125 (F): C 176.641 176.641 175.152 1.489 RESID 125 (F): CA 56.208 56.208 58.079 -1.871 RESID 125 (F): CB 38.709 38.709 40.410 -1.701 RESID 125 (F): H 7.806 7.806 7.336 0.470 RESID 126 (E): N 120.745 120.745 126.037 -5.292 RESID 126 (E): HA 4.217 4.217 4.221 -0.004 RESID 126 (E): C 179.341 179.341 177.501 1.840 RESID 126 (E): CA 55.994 55.994 56.996 -1.002 RESID 126 (E): CB 30.893 30.893 30.080 0.813 RESID 126 (E): H 8.452 8.452 8.337 0.115 RESID 127 (L): N 123.653 123.653 126.611 -2.958 RESID 127 (L): HA 4.004 4.004 4.232 -0.228 RESID 127 (L): C 179.438 179.438 177.987 1.451 RESID 127 (L): CA 58.474 58.474 57.723 0.751 RESID 127 (L): CB 43.065 43.065 41.900 1.165 RESID 127 (L): H 8.395 8.395 8.378 0.017 RESID 128 (H): N 116.073 116.073 118.851 -2.778 RESID 128 (H): HA 4.001 4.001 4.254 -0.253 RESID 128 (H): C 177.697 177.697 177.431 0.266 RESID 128 (H): CA 59.863 59.863 59.480 0.383 RESID 128 (H): CB 29.995 29.995 29.858 0.137 RESID 128 (H): H 8.911 8.911 8.127 0.784 RESID 129 (N): N 118.835 118.835 117.108 1.727 RESID 129 (N): HA 4.298 4.298 4.359 -0.061 RESID 129 (N): C 177.857 177.857 177.510 0.347 RESID 129 (N): CA 55.210 55.210 55.556 -0.346 RESID 129 (N): CB 38.223 38.223 37.308 0.915 RESID 129 (N): H 6.621 6.621 8.122 -1.501 RESID 130 (F): N 121.265 121.265 122.223 -0.958 RESID 130 (F): HA 4.265 4.265 4.584 -0.319 RESID 130 (F): C 177.165 177.165 176.819 0.346 RESID 130 (F): CA 61.025 61.025 61.073 -0.048 RESID 130 (F): CB 39.731 39.731 39.311 0.420 RESID 130 (F): H 7.787 7.787 8.706 -0.919 RESID 131 (R): N 119.461 119.461 119.295 0.166 RESID 131 (R): HA 3.468 3.468 3.801 -0.333 RESID 131 (R): C 178.925 178.925 178.304 0.621 RESID 131 (R): CA 59.998 59.998 59.141 0.857 RESID 131 (R): CB 30.125 30.125 29.428 0.697 RESID 131 (R): H 8.896 8.896 8.642 0.254 RESID 132 (A): N 121.581 121.581 123.468 -1.887 RESID 132 (A): HA 4.075 4.075 4.428 -0.353 RESID 132 (A): C 180.711 180.711 179.455 1.256 RESID 132 (A): CA 54.921 54.921 54.417 0.504 RESID 132 (A): CB 17.632 17.632 18.690 -1.058 RESID 132 (A): H 7.396 7.396 7.536 -0.140 RESID 133 (L): N 119.857 119.857 119.917 -0.060 RESID 133 (L): HA 4.048 4.048 4.091 -0.043 RESID 133 (L): C 179.789 179.789 178.313 1.476 RESID 133 (L): CA 57.419 57.419 58.092 -0.673 RESID 133 (L): CB 42.038 42.038 41.799 0.239 RESID 133 (L): H 7.583 7.583 8.415 -0.832 RESID 134 (C): N 115.570 115.570 118.012 -2.442 RESID 134 (C): HA 3.823 3.823 4.116 -0.293 RESID 134 (C): C 178.409 178.409 176.900 1.509 RESID 134 (C): CA 64.044 64.044 63.096 0.948 RESID 134 (C): CB 26.908 26.908 26.124 0.784 RESID 134 (C): H 7.861 7.861 8.404 -0.543 RESID 135 (E): N 124.038 124.038 122.475 1.563 RESID 135 (E): HA 3.934 3.934 4.150 -0.216 RESID 135 (E): C 178.661 178.661 178.745 -0.084 RESID 135 (E): CA 58.914 58.914 59.311 -0.397 RESID 135 (E): CB 29.255 29.255 29.347 -0.092 RESID 135 (E): H 7.791 7.791 7.886 -0.095 RESID 136 (L): N 120.552 120.552 120.756 -0.204 RESID 136 (L): HA 3.857 3.857 3.979 -0.122 RESID 136 (L): C 179.347 179.347 178.951 0.396 RESID 136 (L): CA 57.596 57.596 57.887 -0.291 RESID 136 (L): CB 41.456 41.456 41.966 -0.510 RESID 136 (L): H 7.440 7.440 8.134 -0.694 RESID 137 (E): N 114.580 114.580 118.130 -3.550 RESID 137 (E): HA 3.811 3.811 3.960 -0.149 RESID 137 (E): C 177.943 177.943 178.366 -0.423 RESID 137 (E): CA 56.935 56.935 58.556 -1.621 RESID 137 (E): CB 29.097 29.097 29.516 -0.419 RESID 137 (E): H 7.363 7.363 8.018 -0.655 RESID 138 (S): N 110.577 110.577 112.074 -1.497 RESID 138 (S): HA 4.103 4.103 4.096 0.007 RESID 138 (S): C 175.808 175.808 176.065 -0.257 RESID 138 (S): CA 59.314 59.314 58.698 0.616 RESID 138 (S): CB 66.341 66.341 64.658 1.683 RESID 138 (S): H 7.731 7.731 8.024 -0.293 RESID 139 (G): N 112.370 112.370 110.868 1.502 RESID 139 (G): C 174.111 174.111 173.793 0.318 RESID 139 (G): CA 45.527 45.527 45.545 -0.018 RESID 139 (G): H 7.997 7.997 8.140 -0.143 RESID 140 (I): N 123.665 123.665 115.488 8.177 RESID 140 (I): HA 4.147 4.147 4.649 -0.502 RESID 140 (I): CA 58.157 58.157 57.446 0.711 RESID 140 (I): CB 38.769 38.769 39.535 -0.766 RESID 140 (I): H 8.039 8.039 7.387 0.652 RESID 141 (P): HA 4.039 4.039 4.635 -0.596 RESID 141 (P): C 178.482 178.482 177.339 1.143 RESID 141 (P): CA 62.804 62.804 62.468 0.336 RESID 141 (P): CB 31.975 31.975 32.083 -0.108 RESID 142 (A): N 128.827 128.827 127.361 1.466 RESID 142 (A): HA 4.058 4.058 4.027 0.031 RESID 142 (A): C 180.067 180.067 179.216 0.851 RESID 142 (A): CA 53.983 53.983 55.015 -1.032 RESID 142 (A): CB 18.781 18.781 18.576 0.205 RESID 142 (A): H 9.166 9.166 9.318 -0.152 RESID 143 (A): N 118.038 118.038 119.598 -1.560 RESID 143 (A): HA 4.079 4.079 4.093 -0.014 RESID 143 (A): C 178.775 178.775 178.569 0.206 RESID 143 (A): CA 54.036 54.036 54.275 -0.239 RESID 143 (A): CB 18.655 18.655 18.556 0.099 RESID 143 (A): H 8.494 8.494 8.473 0.021 RESID 144 (E): N 114.118 114.118 116.671 -2.553 RESID 144 (E): HA 4.397 4.397 4.565 -0.168 RESID 144 (E): C 176.061 176.061 175.464 0.597 RESID 144 (E): CA 54.972 54.972 55.819 -0.847 RESID 144 (E): CB 30.716 30.716 29.919 0.797 RESID 144 (E): H 7.722 7.722 7.914 -0.192 RESID 145 (S): N 113.079 113.079 114.465 -1.386 RESID 145 (S): HA 4.591 4.591 5.194 -0.603 RESID 145 (S): C 173.880 173.880 172.944 0.936 RESID 145 (S): CA 57.641 57.641 57.377 0.264 RESID 145 (S): CB 64.948 64.948 66.672 -1.724 RESID 145 (S): H 7.335 7.335 7.616 -0.281 RESID 146 (Q): N 121.084 121.084 120.051 1.033 RESID 146 (Q): HA 4.507 4.507 4.708 -0.202 RESID 146 (Q): C 174.580 174.580 173.971 0.609 RESID 146 (Q): CA 54.282 54.282 54.246 0.036 RESID 146 (Q): CB 31.119 31.119 31.828 -0.709 RESID 146 (Q): H 8.729 8.729 8.952 -0.223 RESID 147 (I): N 125.168 125.168 123.357 1.811 RESID 147 (I): HA 4.896 4.896 5.266 -0.370 RESID 147 (I): C 175.032 175.032 173.625 1.407 RESID 147 (I): CA 59.471 59.471 59.365 0.106 RESID 147 (I): CB 38.420 38.420 41.527 -3.107 RESID 147 (I): H 8.883 8.883 8.646 0.237 RESID 148 (V): N 128.681 128.681 128.199 0.482 RESID 148 (V): HA 4.450 4.450 4.825 -0.375 RESID 148 (V): C 174.563 174.563 172.676 1.887 RESID 148 (V): CA 60.788 60.788 60.032 0.755 RESID 148 (V): CB 34.290 34.290 36.180 -1.890 RESID 148 (V): H 9.540 9.540 9.141 0.399 RESID 149 (Y): N 126.782 126.782 129.194 -2.412 RESID 149 (Y): HA 4.954 4.954 4.997 -0.043 RESID 149 (Y): C 174.821 174.821 174.814 0.007 RESID 149 (Y): CA 55.326 55.326 55.954 -0.628 RESID 149 (Y): CB 41.734 41.734 41.369 0.365 RESID 149 (Y): H 8.531 8.531 9.103 -0.572 RESID 150 (A): N 133.938 133.938 131.646 2.292 RESID 150 (A): HA 3.566 3.566 3.707 -0.141 RESID 150 (A): C 176.721 176.721 175.722 0.999 RESID 150 (A): CA 52.615 52.615 52.783 -0.168 RESID 150 (A): CB 15.629 15.629 17.107 -1.478 RESID 150 (A): H 8.859 8.859 9.236 -0.377 RESID 151 (E): N 106.551 106.551 112.031 -5.480 RESID 151 (E): HA 3.427 3.427 3.788 -0.361 RESID 151 (E): C 175.774 175.774 176.001 -0.227 RESID 151 (E): CA 57.574 57.574 57.659 -0.085 RESID 151 (E): CB 27.549 27.549 28.412 -0.863 RESID 151 (E): H 8.234 8.234 8.510 -0.276 RESID 152 (R): N 122.088 122.088 119.294 2.794 RESID 152 (R): HA 4.861 4.861 4.848 0.013 RESID 152 (R): CA 52.541 52.541 53.107 -0.566 RESID 152 (R): CB 31.736 31.736 31.685 0.051 RESID 152 (R): H 7.940 7.940 7.777 0.163 RESID 153 (P): HA 4.828 4.828 4.605 0.223 RESID 153 (P): C 177.060 177.060 176.420 0.640 RESID 153 (P): CA 61.661 61.661 62.624 -0.963 RESID 153 (P): CB 31.416 31.416 32.482 -1.066 RESID 154 (L): N 125.156 125.156 123.977 1.179 RESID 154 (L): HA 4.281 4.281 4.522 -0.241 RESID 154 (L): C 177.761 177.761 177.455 0.306 RESID 154 (L): CA 53.544 53.544 54.479 -0.935 RESID 154 (L): CB 39.677 39.677 39.847 -0.170 RESID 154 (L): H 8.886 8.886 8.151 0.735 RESID 155 (T): N 111.734 111.734 114.747 -3.013 RESID 155 (T): HA 4.334 4.334 4.325 0.009 RESID 155 (T): C 174.355 174.355 175.335 -0.980 RESID 155 (T): CA 61.826 61.826 62.401 -0.575 RESID 155 (T): CB 69.814 69.814 69.228 0.586 RESID 155 (T): H 8.000 8.000 8.367 -0.367 RESID 156 (D): N 121.645 121.645 122.832 -1.187 RESID 156 (D): HA 4.881 4.881 4.895 -0.014 RESID 156 (D): CA 52.666 52.666 52.332 0.334 RESID 156 (D): CB 40.535 40.535 41.786 -1.251 RESID 156 (D): H 7.662 7.662 8.034 -0.372 RESID 157 (N): HA 4.585 4.585 4.488 0.097 RESID 157 (N): C 176.048 176.048 176.098 -0.050 RESID 157 (N): CA 54.889 54.889 54.713 0.176 RESID 157 (N): CB 38.879 38.879 38.448 0.431 RESID 158 (H): N 116.116 116.116 116.019 0.097 RESID 158 (H): HA 4.910 4.910 5.022 -0.112 RESID 158 (H): C 174.432 174.432 175.486 -1.054 RESID 158 (H): CA 55.464 55.464 56.667 -1.203 RESID 158 (H): CB 28.919 28.919 29.888 -0.969 RESID 158 (H): H 8.422 8.422 7.939 0.483 RESID 159 (R): N 120.591 120.591 121.160 -0.569 RESID 159 (R): HA 4.292 4.292 4.291 0.001 RESID 159 (R): C 176.068 176.068 176.005 0.063 RESID 159 (R): CA 54.829 54.829 56.473 -1.644 RESID 159 (R): CB 31.660 31.660 30.973 0.687 RESID 159 (R): H 7.092 7.092 7.571 -0.479 RESID 160 (S): N 118.074 118.074 118.068 0.006 RESID 160 (S): HA 4.947 4.947 4.865 0.082 RESID 160 (S): C 176.459 176.459 176.579 -0.120 RESID 160 (S): CA 56.232 56.232 57.556 -1.324 RESID 160 (S): CB 65.085 65.085 64.674 0.411 RESID 160 (S): H 8.658 8.658 8.388 0.270 RESID 161 (L): N 119.816 119.816 121.910 -2.094 RESID 161 (L): HA 3.948 3.948 4.127 -0.179 RESID 161 (L): C 180.140 180.140 178.655 1.485 RESID 161 (L): CA 58.003 58.003 57.977 0.026 RESID 161 (L): CB 39.545 39.545 40.979 -1.434 RESID 161 (L): H 8.404 8.404 8.556 -0.152 RESID 162 (A): N 119.775 119.775 121.335 -1.560 RESID 162 (A): HA 4.034 4.034 4.022 0.012 RESID 162 (A): C 182.331 182.331 180.005 2.326 RESID 162 (A): CA 54.506 54.506 55.183 -0.677 RESID 162 (A): CB 17.924 17.924 17.881 0.043 RESID 162 (A): H 8.637 8.637 8.319 0.318 RESID 163 (S): N 116.587 116.587 114.977 1.610 RESID 163 (S): HA 4.076 4.076 4.253 -0.177 RESID 163 (S): C 177.404 177.404 175.539 1.865 RESID 163 (S): CA 60.665 60.665 61.345 -0.680 RESID 163 (S): CB 62.215 62.215 63.192 -0.977 RESID 163 (S): H 8.140 8.140 7.754 0.386 RESID 164 (Y): N 120.891 120.891 119.046 1.845 RESID 164 (Y): HA 4.465 4.465 4.516 -0.051 RESID 164 (Y): C 175.911 175.911 175.750 0.161 RESID 164 (Y): CA 59.970 59.970 58.371 1.599 RESID 164 (Y): CB 39.150 39.150 39.210 -0.060 RESID 164 (Y): H 7.635 7.635 7.674 -0.039 RESID 165 (G): N 106.365 106.365 106.521 -0.156 RESID 165 (G): C 173.834 173.834 174.794 -0.960 RESID 165 (G): CA 44.773 44.773 45.236 -0.463 RESID 165 (G): H 7.868 7.868 7.571 0.297 RESID 166 (L): N 119.882 119.882 122.962 -3.080 RESID 166 (L): HA 3.905 3.905 3.980 -0.075 RESID 166 (L): C 175.688 175.688 176.092 -0.404 RESID 166 (L): CA 55.780 55.780 54.404 1.376 RESID 166 (L): CB 42.281 42.281 40.008 2.273 RESID 166 (L): H 6.595 6.595 7.844 -1.249 RESID 167 (K): N 119.566 119.566 122.111 -2.545 RESID 167 (K): HA 4.447 4.447 4.278 0.169 RESID 167 (K): C 174.800 174.800 175.735 -0.935 RESID 167 (K): CA 53.843 53.843 55.075 -1.232 RESID 167 (K): CB 35.493 35.493 33.108 2.385 RESID 167 (K): H 8.570 8.570 8.053 0.517 RESID 168 (D): N 116.485 116.485 119.844 -3.359 RESID 168 (D): HA 4.140 4.140 4.342 -0.202 RESID 168 (D): C 177.544 177.544 177.599 -0.055 RESID 168 (D): CA 56.207 56.207 55.087 1.120 RESID 168 (D): CB 42.007 42.007 39.933 2.074 RESID 168 (D): H 8.054 8.054 8.327 -0.273 RESID 169 (G): N 114.942 114.942 113.278 1.664 RESID 169 (G): C 175.186 175.186 174.259 0.927 RESID 169 (G): CA 44.889 44.889 44.858 0.031 RESID 169 (G): H 9.146 9.146 8.978 0.168 RESID 170 (D): N 122.110 122.110 120.905 1.205 RESID 170 (D): HA 4.731 4.731 4.909 -0.178 RESID 170 (D): C 174.550 174.550 175.189 -0.639 RESID 170 (D): CA 54.913 54.913 53.998 0.915 RESID 170 (D): CB 42.308 42.308 42.391 -0.083 RESID 170 (D): H 8.001 8.001 8.058 -0.057 RESID 171 (V): N 117.379 117.379 120.411 -3.032 RESID 171 (V): HA 5.072 5.072 5.060 0.012 RESID 171 (V): C 176.316 176.316 175.454 0.862 RESID 171 (V): CA 59.735 59.735 60.635 -0.900 RESID 171 (V): CB 34.001 34.001 34.196 -0.195 RESID 171 (V): H 7.962 7.962 8.237 -0.275 RESID 172 (V): N 122.434 122.434 121.153 1.281 RESID 172 (V): HA 4.660 4.660 4.880 -0.220 RESID 172 (V): C 173.454 173.454 174.025 -0.571 RESID 172 (V): CA 59.462 59.462 59.106 0.356 RESID 172 (V): CB 34.809 34.809 34.979 -0.170 RESID 172 (V): H 8.931 8.931 9.072 -0.141 RESID 173 (I): N 124.245 124.245 121.067 3.178 RESID 173 (I): HA 5.041 5.041 5.059 -0.018 RESID 173 (I): C 174.643 174.643 174.166 0.477 RESID 173 (I): CA 59.098 59.098 59.795 -0.698 RESID 173 (I): CB 39.799 39.799 41.140 -1.341 RESID 173 (I): H 8.647 8.647 9.046 -0.399 RESID 174 (L): N 129.949 129.949 128.298 1.651 RESID 174 (L): HA 5.218 5.218 5.335 -0.117 RESID 174 (L): C 175.100 175.100 174.578 0.522 RESID 174 (L): CA 53.187 53.187 53.204 -0.017 RESID 174 (L): CB 45.157 45.157 46.261 -1.104 RESID 174 (L): H 8.906 8.906 9.196 -0.290 RESID 175 (R): N 124.110 124.110 123.716 0.394 RESID 175 (R): HA 5.037 5.037 5.214 -0.177 RESID 175 (R): C 174.849 174.849 174.790 0.059 RESID 175 (R): CA 54.087 54.087 54.536 -0.449 RESID 175 (R): CB 32.882 32.882 33.247 -0.365 RESID 175 (R): H 8.995 8.995 9.204 -0.209 N HA C CA CB H RESID 96 (I): 2.003 -0.573 1.065 0.510 -1.730 0.031 RESID 97 (E): 6.102 0.379 1.773 -0.142 -0.091 -0.205 RESID 98 (G): 4.527 ----- 1.458 0.587 ----- 0.273 RESID 99 (R): -0.412 -0.249 0.346 -0.823 0.144 -0.331 RESID 100 (H): -1.859 0.143 1.169 -0.616 -1.836 -0.458 RESID 101 (M): 1.037 -0.320 -0.704 -0.185 -0.719 -0.113 RESID 102 (L): 4.130 -0.419 2.216 -0.028 -2.177 0.740 RESID 103 (L): 0.254 -0.163 0.605 -0.672 -1.565 -0.526 RESID 104 (T): 1.749 -0.489 -1.520 0.615 -0.552 -0.530 RESID 105 (V): 3.076 0.033 1.255 -0.745 -2.351 0.017 RESID 106 (Y): -1.344 -0.187 0.596 -0.643 -2.104 -0.456 RESID 107 (C): -4.044 0.204 0.541 -0.393 -0.376 -0.159 RESID 108 (V): -1.800 -0.073 2.120 -0.457 -0.787 -0.634 RESID 109 (R): -0.654 -0.410 1.682 1.917 -2.119 -0.187 RESID 110 (R): -1.294 -0.178 0.135 -0.291 -0.684 -0.308 RESID 111 (D): -2.675 -0.378 0.771 0.119 -1.094 -0.440 RESID 112 (L): -4.454 -0.261 0.909 0.968 -1.605 0.365 RESID 113 (S): 3.934 -0.126 -1.540 0.362 0.561 0.044 RESID 114 (E): -1.285 0.902 1.502 -1.833 2.529 0.613 RESID 115 (V): -1.703 0.113 -0.148 0.402 0.160 0.148 RESID 116 (T): 0.191 0.278 0.546 -0.569 1.016 0.346 RESID 117 (F): -0.239 -0.035 0.066 -0.836 -0.735 -0.303 RESID 118 (S): -0.807 0.103 0.279 -1.186 -1.205 0.145 RESID 119 (L): 0.124 -0.104 -0.335 -0.558 0.397 -0.257 RESID 120 (Q): 0.487 -0.015 0.860 -0.644 -0.865 -0.082 RESID 121 (V): -1.429 0.350 0.477 -1.112 0.019 -0.068 RESID 122 (D): 1.782 0.239 -0.271 0.007 -1.057 -1.659 RESID 123 (A): 1.639 -0.273 -0.621 0.029 -0.345 -0.082 RESID 124 (D): -3.761 -0.078 2.151 0.696 -0.418 0.414 RESID 125 (F): 0.601 0.075 1.489 -1.871 -1.701 0.470 RESID 126 (E): -5.292 -0.004 1.840 -1.002 0.813 0.115 RESID 127 (L): -2.958 -0.228 1.451 0.751 1.165 0.017 RESID 128 (H): -2.778 -0.253 0.266 0.383 0.137 0.784 RESID 129 (N): 1.727 -0.061 0.347 -0.346 0.915 -1.501 RESID 130 (F): -0.958 -0.319 0.346 -0.048 0.420 -0.919 RESID 131 (R): 0.166 -0.333 0.621 0.857 0.697 0.254 RESID 132 (A): -1.887 -0.353 1.256 0.504 -1.058 -0.140 RESID 133 (L): -0.060 -0.043 1.476 -0.673 0.239 -0.832 RESID 134 (C): -2.442 -0.293 1.509 0.948 0.784 -0.543 RESID 135 (E): 1.563 -0.216 -0.084 -0.397 -0.092 -0.095 RESID 136 (L): -0.204 -0.122 0.396 -0.291 -0.510 -0.694 RESID 137 (E): -3.550 -0.149 -0.423 -1.621 -0.419 -0.655 RESID 138 (S): -1.497 0.007 -0.257 0.616 1.683 -0.293 RESID 139 (G): 1.502 ----- 0.318 -0.018 ----- -0.143 RESID 140 (I): 8.177 -0.502 ----- 0.711 -0.766 0.652 RESID 141 (P): ----- -0.596 1.143 0.336 -0.108 ----- RESID 142 (A): 1.466 0.031 0.851 -1.032 0.205 -0.152 RESID 143 (A): -1.560 -0.014 0.206 -0.239 0.099 0.021 RESID 144 (E): -2.553 -0.168 0.597 -0.847 0.797 -0.192 RESID 145 (S): -1.386 -0.603 0.936 0.264 -1.724 -0.281 RESID 146 (Q): 1.033 -0.202 0.609 0.036 -0.709 -0.223 RESID 147 (I): 1.811 -0.370 1.407 0.106 -3.107 0.237 RESID 148 (V): 0.482 -0.375 1.887 0.755 -1.890 0.399 RESID 149 (Y): -2.412 -0.043 0.007 -0.628 0.365 -0.572 RESID 150 (A): 2.292 -0.141 0.999 -0.168 -1.478 -0.377 RESID 151 (E): -5.480 -0.361 -0.227 -0.085 -0.863 -0.276 RESID 152 (R): 2.794 0.013 ----- -0.566 0.051 0.163 RESID 153 (P): ----- 0.223 0.640 -0.963 -1.066 ----- RESID 154 (L): 1.179 -0.241 0.306 -0.935 -0.170 0.735 RESID 155 (T): -3.013 0.009 -0.980 -0.575 0.586 -0.367 RESID 156 (D): -1.187 -0.014 ----- 0.334 -1.251 -0.372 RESID 157 (N): ----- 0.097 -0.050 0.176 0.431 ----- RESID 158 (H): 0.097 -0.112 -1.054 -1.203 -0.969 0.483 RESID 159 (R): -0.569 0.001 0.063 -1.644 0.687 -0.479 RESID 160 (S): 0.006 0.082 -0.120 -1.324 0.411 0.270 RESID 161 (L): -2.094 -0.179 1.485 0.026 -1.434 -0.152 RESID 162 (A): -1.560 0.012 2.326 -0.677 0.043 0.318 RESID 163 (S): 1.610 -0.177 1.865 -0.680 -0.977 0.386 RESID 164 (Y): 1.845 -0.051 0.161 1.599 -0.060 -0.039 RESID 165 (G): -0.156 ----- -0.960 -0.463 ----- 0.297 RESID 166 (L): -3.080 -0.075 -0.404 1.376 2.273 -1.249 RESID 167 (K): -2.545 0.169 -0.935 -1.232 2.385 0.517 RESID 168 (D): -3.359 -0.202 -0.055 1.120 2.074 -0.273 RESID 169 (G): 1.664 ----- 0.927 0.031 ----- 0.168 RESID 170 (D): 1.205 -0.178 -0.639 0.915 -0.083 -0.057 RESID 171 (V): -3.032 0.012 0.862 -0.900 -0.195 -0.275 RESID 172 (V): 1.281 -0.220 -0.571 0.356 -0.170 -0.141 RESID 173 (I): 3.178 -0.018 0.477 -0.698 -1.341 -0.399 RESID 174 (L): 1.651 -0.117 0.522 -0.017 -1.104 -0.290 RESID 175 (R): 0.394 -0.177 0.059 -0.449 -0.365 -0.209 DATA CS_STAT_INFO N RMS: 2.500 ppm Count: 77 Average Difference: 0.190 +/- 2.509 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 84 Average Difference: 0.082 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 78 Average Difference: -0.525 +/- 0.889 ppm DATA CS_STAT_INFO CA RMS: 0.793 ppm Count: 81 Average Difference: 0.187 +/- 0.776 ppm DATA CS_STAT_INFO CB RMS: 1.171 ppm Count: 77 Average Difference: 0.325 +/- 1.133 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 77 Average Difference: 0.124 +/- 0.467 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 174.124 1.354 RESID 95 (H): CA 56.175 56.175 55.406 0.769 RESID 95 (H): CB 30.684 30.684 31.967 -1.283 RESID 96 (I): N 123.708 123.708 123.832 -0.124 RESID 96 (I): HA 3.996 3.996 4.417 -0.421 RESID 96 (I): C 176.138 176.138 174.600 1.538 RESID 96 (I): CA 60.581 60.581 61.223 -0.642 RESID 96 (I): CB 38.432 38.432 38.414 0.018 RESID 96 (I): H 8.059 8.059 7.805 0.254 RESID 97 (E): N 125.458 125.458 126.153 -0.695 RESID 97 (E): HA 4.513 4.513 4.679 -0.166 RESID 97 (E): C 177.116 177.116 175.684 1.432 RESID 97 (E): CA 56.439 56.439 55.468 0.971 RESID 97 (E): CB 30.017 30.017 31.297 -1.280 RESID 97 (E): H 8.444 8.444 8.572 -0.128 RESID 98 (G): N 110.618 110.618 108.380 2.238 RESID 98 (G): C 174.104 174.104 173.216 0.888 RESID 98 (G): CA 45.110 45.110 44.983 0.127 RESID 98 (G): H 8.382 8.382 8.950 -0.568 RESID 99 (R): N 120.507 120.507 120.298 0.209 RESID 99 (R): HA 4.202 4.202 4.485 -0.283 RESID 99 (R): C 175.895 175.895 174.598 1.297 RESID 99 (R): CA 55.354 55.354 55.490 -0.137 RESID 99 (R): CB 30.396 30.396 32.070 -1.674 RESID 99 (R): H 8.133 8.133 8.908 -0.775 RESID 100 (H): N 119.799 119.799 119.270 0.529 RESID 100 (H): HA 4.867 4.867 4.933 -0.066 RESID 100 (H): C 174.942 174.942 173.369 1.573 RESID 100 (H): CA 55.327 55.327 55.367 -0.040 RESID 100 (H): CB 31.634 31.634 31.943 -0.309 RESID 100 (H): H 7.957 7.957 8.141 -0.184 RESID 101 (M): N 119.170 119.170 116.618 2.552 RESID 101 (M): HA 4.538 4.538 4.824 -0.286 RESID 101 (M): C 172.869 172.869 173.919 -1.050 RESID 101 (M): CA 54.364 54.364 54.387 -0.023 RESID 101 (M): CB 35.740 35.740 36.699 -0.959 RESID 101 (M): H 8.809 8.809 9.075 -0.266 RESID 102 (L): N 125.664 125.664 121.685 3.979 RESID 102 (L): HA 4.917 4.917 5.617 -0.700 RESID 102 (L): C 176.723 176.723 174.528 2.195 RESID 102 (L): CA 53.679 53.679 53.687 -0.008 RESID 102 (L): CB 42.939 42.939 45.592 -2.653 RESID 102 (L): H 9.121 9.121 8.469 0.652 RESID 103 (L): N 125.678 125.678 125.482 0.196 RESID 103 (L): HA 4.978 4.978 5.043 -0.065 RESID 103 (L): C 176.426 176.426 175.735 0.691 RESID 103 (L): CA 52.540 52.540 53.614 -1.074 RESID 103 (L): CB 44.909 44.909 46.538 -1.629 RESID 103 (L): H 8.747 8.747 9.153 -0.406 RESID 104 (T): N 119.440 119.440 118.617 0.823 RESID 104 (T): HA 4.417 4.417 4.874 -0.457 RESID 104 (T): C 171.950 171.950 173.245 -1.295 RESID 104 (T): CA 62.365 62.365 62.174 0.191 RESID 104 (T): CB 69.608 69.608 70.274 -0.666 RESID 104 (T): H 8.416 8.416 8.926 -0.510 RESID 105 (V): N 127.426 127.426 125.772 1.654 RESID 105 (V): HA 4.559 4.559 4.926 -0.367 RESID 105 (V): C 174.685 174.685 173.810 0.875 RESID 105 (V): CA 60.031 60.031 60.667 -0.636 RESID 105 (V): CB 31.897 31.897 34.081 -2.183 RESID 105 (V): H 8.956 8.956 8.986 -0.030 RESID 106 (Y): N 127.513 127.513 128.951 -1.438 RESID 106 (Y): HA 4.801 4.801 4.987 -0.186 RESID 106 (Y): C 174.460 174.460 173.944 0.516 RESID 106 (Y): CA 55.620 55.620 55.031 0.589 RESID 106 (Y): CB 38.878 38.878 40.509 -1.631 RESID 106 (Y): H 8.693 8.693 9.128 -0.435 RESID 107 (C): N 124.214 124.214 128.467 -4.253 RESID 107 (C): HA 5.482 5.482 5.037 0.445 RESID 107 (C): C 174.009 174.009 173.095 0.914 RESID 107 (C): CA 56.129 56.129 56.213 -0.084 RESID 107 (C): CB 28.919 28.919 29.488 -0.569 RESID 107 (C): H 8.931 8.931 9.251 -0.320 RESID 108 (V): N 127.025 127.025 128.486 -1.461 RESID 108 (V): HA 4.487 4.487 4.083 0.404 RESID 108 (V): C 176.608 176.608 174.188 2.420 RESID 108 (V): CA 61.041 61.041 61.372 -0.331 RESID 108 (V): CB 33.145 33.145 33.778 -0.633 RESID 108 (V): H 8.619 8.619 9.005 -0.386 RESID 109 (R): N 124.574 124.574 125.995 -1.421 RESID 109 (R): HA 4.353 4.353 5.045 -0.692 RESID 109 (R): C 178.919 178.919 177.240 1.679 RESID 109 (R): CA 56.248 56.248 54.025 2.223 RESID 109 (R): CB 31.000 31.000 33.175 -2.175 RESID 109 (R): H 8.626 8.626 8.778 -0.152 RESID 110 (R): N 121.981 121.981 122.890 -0.909 RESID 110 (R): HA 3.975 3.975 4.135 -0.160 RESID 110 (R): C 176.883 176.883 176.621 0.262 RESID 110 (R): CA 58.415 58.415 58.759 -0.344 RESID 110 (R): CB 29.350 29.350 30.175 -0.825 RESID 110 (R): H 8.600 8.600 8.365 0.235 RESID 111 (D): N 115.829 115.829 117.898 -2.069 RESID 111 (D): HA 4.328 4.328 4.592 -0.264 RESID 111 (D): C 176.670 176.670 176.146 0.524 RESID 111 (D): CA 53.132 53.132 53.961 -0.829 RESID 111 (D): CB 39.193 39.193 39.814 -0.621 RESID 111 (D): H 7.618 7.618 8.143 -0.525 RESID 112 (L): N 113.260 113.260 117.623 -4.363 RESID 112 (L): HA 3.784 3.784 4.155 -0.371 RESID 112 (L): C 177.162 177.162 177.086 0.076 RESID 112 (L): CA 56.737 56.737 55.536 1.201 RESID 112 (L): CB 38.223 38.223 39.473 -1.250 RESID 112 (L): H 8.031 8.031 7.685 0.346 RESID 113 (S): N 116.989 116.989 114.061 2.928 RESID 113 (S): HA 4.267 4.267 4.521 -0.254 RESID 113 (S): C 173.074 173.074 174.389 -1.315 RESID 113 (S): CA 58.927 58.927 57.759 1.168 RESID 113 (S): CB 63.590 63.590 63.694 -0.104 RESID 113 (S): H 8.226 8.226 8.178 0.048 RESID 114 (E): N 118.423 118.423 120.016 -1.593 RESID 114 (E): HA 5.445 5.445 4.428 1.017 RESID 114 (E): C 176.914 176.914 175.767 1.147 RESID 114 (E): CA 54.456 54.456 57.339 -2.883 RESID 114 (E): CB 33.419 33.419 30.589 2.830 RESID 114 (E): H 8.278 8.278 7.869 0.409 RESID 115 (V): N 120.536 120.536 123.240 -2.704 RESID 115 (V): HA 4.476 4.476 4.582 -0.106 RESID 115 (V): C 173.316 173.316 173.877 -0.561 RESID 115 (V): CA 60.669 60.669 61.234 -0.565 RESID 115 (V): CB 35.186 35.186 35.953 -0.767 RESID 115 (V): H 8.591 8.591 8.463 0.128 RESID 116 (T): N 120.039 120.039 120.545 -0.506 RESID 116 (T): HA 5.472 5.472 5.451 0.021 RESID 116 (T): C 173.805 173.805 173.305 0.500 RESID 116 (T): CA 59.714 59.714 60.422 -0.708 RESID 116 (T): CB 70.772 70.772 70.170 0.602 RESID 116 (T): H 8.286 8.286 8.197 0.089 RESID 117 (F): N 121.867 121.867 122.926 -1.059 RESID 117 (F): HA 4.894 4.894 4.998 -0.104 RESID 117 (F): C 172.895 172.895 172.866 0.029 RESID 117 (F): CA 55.477 55.477 56.285 -0.807 RESID 117 (F): CB 40.117 40.117 41.275 -1.158 RESID 117 (F): H 8.370 8.370 8.762 -0.392 RESID 118 (S): N 114.737 114.737 115.688 -0.951 RESID 118 (S): HA 5.466 5.466 5.420 0.046 RESID 118 (S): C 173.624 173.624 173.363 0.261 RESID 118 (S): CA 56.619 56.619 57.786 -1.167 RESID 118 (S): CB 65.014 65.014 66.241 -1.227 RESID 118 (S): H 8.637 8.637 8.468 0.169 RESID 119 (L): N 123.080 123.080 123.851 -0.771 RESID 119 (L): HA 4.697 4.697 4.733 -0.036 RESID 119 (L): C 174.640 174.640 175.255 -0.615 RESID 119 (L): CA 53.535 53.535 54.075 -0.540 RESID 119 (L): CB 46.771 46.771 45.346 1.425 RESID 119 (L): H 9.007 9.007 9.314 -0.307 RESID 120 (Q): N 123.739 123.739 121.657 2.082 RESID 120 (Q): HA 5.006 5.006 5.059 -0.053 RESID 120 (Q): C 175.709 175.709 175.212 0.497 RESID 120 (Q): CA 54.483 54.483 55.141 -0.657 RESID 120 (Q): CB 29.297 29.297 28.933 0.364 RESID 120 (Q): H 8.479 8.479 8.519 -0.040 RESID 121 (V): N 118.873 118.873 117.860 1.013 RESID 121 (V): HA 4.382 4.382 4.408 -0.026 RESID 121 (V): C 173.572 173.572 173.881 -0.309 RESID 121 (V): CA 58.134 58.134 59.096 -0.962 RESID 121 (V): CB 35.283 35.283 36.055 -0.772 RESID 121 (V): H 8.846 8.846 8.761 0.085 RESID 122 (D): N 121.269 121.269 120.511 0.758 RESID 122 (D): HA 4.466 4.466 4.786 -0.320 RESID 122 (D): C 176.911 176.911 177.386 -0.475 RESID 122 (D): CA 52.878 52.878 53.453 -0.575 RESID 122 (D): CB 41.943 41.943 43.105 -1.162 RESID 122 (D): H 6.289 6.289 8.316 -2.027 RESID 123 (A): N 126.066 126.066 125.487 0.579 RESID 123 (A): HA 3.777 3.777 4.117 -0.340 RESID 123 (A): C 177.018 177.018 178.291 -1.273 RESID 123 (A): CA 54.607 54.607 54.826 -0.219 RESID 123 (A): CB 18.923 18.923 19.186 -0.263 RESID 123 (A): H 8.468 8.468 8.611 -0.143 RESID 124 (D): N 112.700 112.700 116.252 -3.552 RESID 124 (D): HA 4.662 4.662 4.764 -0.102 RESID 124 (D): C 177.275 177.275 175.557 1.718 RESID 124 (D): CA 53.813 53.813 52.919 0.894 RESID 124 (D): CB 40.198 40.198 40.966 -0.768 RESID 124 (D): H 8.342 8.342 8.258 0.084 RESID 125 (F): N 121.605 121.605 121.496 0.109 RESID 125 (F): HA 4.511 4.511 4.433 0.078 RESID 125 (F): C 176.641 176.641 175.228 1.413 RESID 125 (F): CA 56.208 56.208 58.673 -2.465 RESID 125 (F): CB 38.709 38.709 40.458 -1.749 RESID 125 (F): H 7.806 7.806 7.428 0.378 RESID 126 (E): N 120.745 120.745 126.799 -6.054 RESID 126 (E): HA 4.217 4.217 4.377 -0.160 RESID 126 (E): C 179.341 179.341 177.691 1.650 RESID 126 (E): CA 55.994 55.994 57.072 -1.078 RESID 126 (E): CB 30.893 30.893 30.586 0.307 RESID 126 (E): H 8.452 8.452 8.257 0.195 RESID 127 (L): N 123.653 123.653 125.042 -1.389 RESID 127 (L): HA 4.004 4.004 4.263 -0.259 RESID 127 (L): C 179.438 179.438 178.270 1.168 RESID 127 (L): CA 58.474 58.474 57.554 0.920 RESID 127 (L): CB 43.065 43.065 41.642 1.423 RESID 127 (L): H 8.395 8.395 8.697 -0.302 RESID 128 (H): N 116.073 116.073 119.531 -3.458 RESID 128 (H): HA 4.001 4.001 4.104 -0.103 RESID 128 (H): C 177.697 177.697 177.421 0.276 RESID 128 (H): CA 59.863 59.863 60.570 -0.707 RESID 128 (H): CB 29.995 29.995 29.826 0.169 RESID 128 (H): H 8.911 8.911 8.390 0.521 RESID 129 (N): N 118.835 118.835 117.195 1.640 RESID 129 (N): HA 4.298 4.298 4.482 -0.184 RESID 129 (N): C 177.857 177.857 177.643 0.214 RESID 129 (N): CA 55.210 55.210 55.494 -0.284 RESID 129 (N): CB 38.223 38.223 37.783 0.440 RESID 129 (N): H 6.621 6.621 8.191 -1.570 RESID 130 (F): N 121.265 121.265 121.979 -0.714 RESID 130 (F): HA 4.265 4.265 4.551 -0.286 RESID 130 (F): C 177.165 177.165 177.150 0.015 RESID 130 (F): CA 61.025 61.025 61.701 -0.676 RESID 130 (F): CB 39.731 39.731 39.412 0.319 RESID 130 (F): H 7.787 7.787 8.801 -1.014 RESID 131 (R): N 119.461 119.461 119.143 0.318 RESID 131 (R): HA 3.468 3.468 3.860 -0.392 RESID 131 (R): C 178.925 178.925 178.288 0.637 RESID 131 (R): CA 59.998 59.998 58.970 1.028 RESID 131 (R): CB 30.125 30.125 29.420 0.705 RESID 131 (R): H 8.896 8.896 8.933 -0.037 RESID 132 (A): N 121.581 121.581 123.387 -1.806 RESID 132 (A): HA 4.075 4.075 4.129 -0.054 RESID 132 (A): C 180.711 180.711 179.272 1.439 RESID 132 (A): CA 54.921 54.921 54.505 0.416 RESID 132 (A): CB 17.632 17.632 18.612 -0.980 RESID 132 (A): H 7.396 7.396 7.570 -0.174 RESID 133 (L): N 119.857 119.857 119.393 0.464 RESID 133 (L): HA 4.048 4.048 4.069 -0.021 RESID 133 (L): C 179.789 179.789 178.130 1.659 RESID 133 (L): CA 57.419 57.419 57.808 -0.389 RESID 133 (L): CB 42.038 42.038 41.784 0.254 RESID 133 (L): H 7.583 7.583 8.224 -0.641 RESID 134 (C): N 115.570 115.570 117.895 -2.325 RESID 134 (C): HA 3.823 3.823 4.054 -0.231 RESID 134 (C): C 178.409 178.409 176.627 1.782 RESID 134 (C): CA 64.044 64.044 62.612 1.432 RESID 134 (C): CB 26.908 26.908 26.302 0.606 RESID 134 (C): H 7.861 7.861 8.208 -0.347 RESID 135 (E): N 124.038 124.038 121.854 2.184 RESID 135 (E): HA 3.934 3.934 4.109 -0.175 RESID 135 (E): C 178.661 178.661 178.687 -0.026 RESID 135 (E): CA 58.914 58.914 59.196 -0.282 RESID 135 (E): CB 29.255 29.255 29.255 0.000 RESID 135 (E): H 7.791 7.791 7.833 -0.042 RESID 136 (L): N 120.552 120.552 121.075 -0.523 RESID 136 (L): HA 3.857 3.857 3.933 -0.076 RESID 136 (L): C 179.347 179.347 178.953 0.394 RESID 136 (L): CA 57.596 57.596 57.922 -0.326 RESID 136 (L): CB 41.456 41.456 41.875 -0.419 RESID 136 (L): H 7.440 7.440 7.541 -0.101 RESID 137 (E): N 114.580 114.580 117.284 -2.704 RESID 137 (E): HA 3.811 3.811 3.840 -0.029 RESID 137 (E): C 177.943 177.943 178.268 -0.325 RESID 137 (E): CA 56.935 56.935 58.028 -1.093 RESID 137 (E): CB 29.097 29.097 28.654 0.443 RESID 137 (E): H 7.363 7.363 7.408 -0.045 RESID 138 (S): N 110.577 110.577 112.865 -2.288 RESID 138 (S): HA 4.103 4.103 4.370 -0.267 RESID 138 (S): C 175.808 175.808 175.326 0.482 RESID 138 (S): CA 59.314 59.314 58.718 0.596 RESID 138 (S): CB 66.341 66.341 64.270 2.071 RESID 138 (S): H 7.731 7.731 7.877 -0.146 RESID 139 (G): N 112.370 112.370 109.531 2.839 RESID 139 (G): C 174.111 174.111 174.022 0.089 RESID 139 (G): CA 45.527 45.527 45.778 -0.251 RESID 139 (G): H 7.997 7.997 8.034 -0.037 RESID 140 (I): N 123.665 123.665 114.466 9.199 RESID 140 (I): HA 4.147 4.147 4.696 -0.549 RESID 140 (I): CA 58.157 58.157 57.546 0.611 RESID 140 (I): CB 38.769 38.769 39.652 -0.883 RESID 140 (I): H 8.039 8.039 7.228 0.811 RESID 141 (P): HA 4.039 4.039 4.724 -0.685 RESID 141 (P): C 178.482 178.482 176.953 1.529 RESID 141 (P): CA 62.804 62.804 62.858 -0.054 RESID 141 (P): CB 31.975 31.975 31.872 0.103 RESID 142 (A): N 128.827 128.827 128.767 0.060 RESID 142 (A): HA 4.058 4.058 3.983 0.075 RESID 142 (A): C 180.067 180.067 178.619 1.448 RESID 142 (A): CA 53.983 53.983 54.983 -1.000 RESID 142 (A): CB 18.781 18.781 18.599 0.182 RESID 142 (A): H 9.166 9.166 9.475 -0.309 RESID 143 (A): N 118.038 118.038 118.322 -0.284 RESID 143 (A): HA 4.079 4.079 4.107 -0.028 RESID 143 (A): C 178.775 178.775 178.353 0.422 RESID 143 (A): CA 54.036 54.036 53.965 0.071 RESID 143 (A): CB 18.655 18.655 18.609 0.046 RESID 143 (A): H 8.494 8.494 8.333 0.161 RESID 144 (E): N 114.118 114.118 118.269 -4.151 RESID 144 (E): HA 4.397 4.397 4.419 -0.022 RESID 144 (E): C 176.061 176.061 175.650 0.411 RESID 144 (E): CA 54.972 54.972 55.708 -0.736 RESID 144 (E): CB 30.716 30.716 29.005 1.711 RESID 144 (E): H 7.722 7.722 7.760 -0.038 RESID 145 (S): N 113.079 113.079 112.412 0.667 RESID 145 (S): HA 4.591 4.591 4.586 0.005 RESID 145 (S): C 173.880 173.880 172.832 1.048 RESID 145 (S): CA 57.641 57.641 56.806 0.835 RESID 145 (S): CB 64.948 64.948 64.718 0.230 RESID 145 (S): H 7.335 7.335 7.460 -0.124 RESID 146 (Q): N 121.084 121.084 120.656 0.428 RESID 146 (Q): HA 4.507 4.507 4.738 -0.231 RESID 146 (Q): C 174.580 174.580 174.177 0.403 RESID 146 (Q): CA 54.282 54.282 54.088 0.194 RESID 146 (Q): CB 31.119 31.119 32.107 -0.988 RESID 146 (Q): H 8.729 8.729 8.346 0.383 RESID 147 (I): N 125.168 125.168 125.935 -0.767 RESID 147 (I): HA 4.896 4.896 4.727 0.169 RESID 147 (I): C 175.032 175.032 174.052 0.980 RESID 147 (I): CA 59.471 59.471 60.049 -0.578 RESID 147 (I): CB 38.420 38.420 39.807 -1.387 RESID 147 (I): H 8.883 8.883 8.790 0.093 RESID 148 (V): N 128.681 128.681 128.668 0.013 RESID 148 (V): HA 4.450 4.450 4.884 -0.434 RESID 148 (V): C 174.563 174.563 173.927 0.636 RESID 148 (V): CA 60.788 60.788 60.228 0.560 RESID 148 (V): CB 34.290 34.290 34.464 -0.173 RESID 148 (V): H 9.540 9.540 9.071 0.469 RESID 149 (Y): N 126.782 126.782 127.154 -0.372 RESID 149 (Y): HA 4.954 4.954 4.931 0.024 RESID 149 (Y): C 174.821 174.821 174.706 0.115 RESID 149 (Y): CA 55.326 55.326 56.439 -1.113 RESID 149 (Y): CB 41.734 41.734 42.329 -0.595 RESID 149 (Y): H 8.531 8.531 9.128 -0.597 RESID 150 (A): N 133.938 133.938 131.189 2.749 RESID 150 (A): HA 3.566 3.566 3.679 -0.113 RESID 150 (A): C 176.721 176.721 176.367 0.354 RESID 150 (A): CA 52.615 52.615 52.777 -0.162 RESID 150 (A): CB 15.629 15.629 17.017 -1.388 RESID 150 (A): H 8.859 8.859 8.981 -0.122 RESID 151 (E): N 106.551 106.551 111.901 -5.350 RESID 151 (E): HA 3.427 3.427 3.765 -0.338 RESID 151 (E): C 175.774 175.774 175.922 -0.148 RESID 151 (E): CA 57.574 57.574 57.801 -0.227 RESID 151 (E): CB 27.549 27.549 28.483 -0.933 RESID 151 (E): H 8.234 8.234 8.605 -0.371 RESID 152 (R): N 122.088 122.088 118.980 3.108 RESID 152 (R): HA 4.861 4.861 4.853 0.008 RESID 152 (R): CA 52.541 52.541 53.094 -0.553 RESID 152 (R): CB 31.736 31.736 31.853 -0.117 RESID 152 (R): H 7.940 7.940 7.803 0.137 RESID 153 (P): HA 4.828 4.828 4.803 0.025 RESID 153 (P): C 177.060 177.060 176.414 0.646 RESID 153 (P): CA 61.661 61.661 62.478 -0.817 RESID 153 (P): CB 31.416 31.416 32.537 -1.121 RESID 154 (L): N 125.156 125.156 124.596 0.560 RESID 154 (L): HA 4.281 4.281 4.521 -0.240 RESID 154 (L): C 177.761 177.761 177.084 0.677 RESID 154 (L): CA 53.544 53.544 54.120 -0.576 RESID 154 (L): CB 39.677 39.677 40.505 -0.828 RESID 154 (L): H 8.886 8.886 8.585 0.301 RESID 155 (T): N 111.734 111.734 114.376 -2.642 RESID 155 (T): HA 4.334 4.334 4.218 0.116 RESID 155 (T): C 174.355 174.355 174.361 -0.006 RESID 155 (T): CA 61.826 61.826 62.951 -1.125 RESID 155 (T): CB 69.814 69.814 69.299 0.515 RESID 155 (T): H 8.000 8.000 7.953 0.047 RESID 156 (D): N 121.645 121.645 122.919 -1.274 RESID 156 (D): HA 4.881 4.881 4.831 0.050 RESID 156 (D): CA 52.666 52.666 54.416 -1.750 RESID 156 (D): CB 40.535 40.535 41.420 -0.885 RESID 156 (D): H 7.662 7.662 8.225 -0.563 RESID 157 (N): HA 4.585 4.585 4.687 -0.102 RESID 157 (N): C 176.048 176.048 175.767 0.281 RESID 157 (N): CA 54.889 54.889 54.267 0.621 RESID 157 (N): CB 38.879 38.879 39.759 -0.880 RESID 158 (H): N 116.116 116.116 116.321 -0.205 RESID 158 (H): HA 4.910 4.910 4.774 0.136 RESID 158 (H): C 174.432 174.432 176.090 -1.658 RESID 158 (H): CA 55.464 55.464 56.963 -1.499 RESID 158 (H): CB 28.919 28.919 29.561 -0.642 RESID 158 (H): H 8.422 8.422 8.322 0.100 RESID 159 (R): N 120.591 120.591 119.963 0.628 RESID 159 (R): HA 4.292 4.292 4.696 -0.404 RESID 159 (R): C 176.068 176.068 175.338 0.730 RESID 159 (R): CA 54.829 54.829 54.743 0.086 RESID 159 (R): CB 31.660 31.660 32.009 -0.349 RESID 159 (R): H 7.092 7.092 7.807 -0.715 RESID 160 (S): N 118.074 118.074 114.606 3.468 RESID 160 (S): HA 4.947 4.947 4.868 0.079 RESID 160 (S): C 176.459 176.459 175.916 0.543 RESID 160 (S): CA 56.232 56.232 57.428 -1.196 RESID 160 (S): CB 65.085 65.085 64.911 0.174 RESID 160 (S): H 8.658 8.658 8.597 0.061 RESID 161 (L): N 119.816 119.816 121.361 -1.545 RESID 161 (L): HA 3.948 3.948 4.091 -0.143 RESID 161 (L): C 180.140 180.140 178.919 1.221 RESID 161 (L): CA 58.003 58.003 58.403 -0.400 RESID 161 (L): CB 39.545 39.545 41.371 -1.826 RESID 161 (L): H 8.404 8.404 8.819 -0.415 RESID 162 (A): N 119.775 119.775 120.174 -0.399 RESID 162 (A): HA 4.034 4.034 4.002 0.032 RESID 162 (A): C 182.331 182.331 179.811 2.520 RESID 162 (A): CA 54.506 54.506 54.743 -0.237 RESID 162 (A): CB 17.924 17.924 18.183 -0.259 RESID 162 (A): H 8.637 8.637 8.248 0.389 RESID 163 (S): N 116.587 116.587 114.810 1.777 RESID 163 (S): HA 4.076 4.076 4.189 -0.113 RESID 163 (S): C 177.404 177.404 175.206 2.198 RESID 163 (S): CA 60.665 60.665 61.228 -0.563 RESID 163 (S): CB 62.215 62.215 63.128 -0.913 RESID 163 (S): H 8.140 8.140 7.737 0.403 RESID 164 (Y): N 120.891 120.891 117.757 3.134 RESID 164 (Y): HA 4.465 4.465 4.535 -0.070 RESID 164 (Y): C 175.911 175.911 176.308 -0.397 RESID 164 (Y): CA 59.970 59.970 57.501 2.469 RESID 164 (Y): CB 39.150 39.150 38.894 0.256 RESID 164 (Y): H 7.635 7.635 7.513 0.122 RESID 165 (G): N 106.365 106.365 107.604 -1.239 RESID 165 (G): C 173.834 173.834 174.905 -1.071 RESID 165 (G): CA 44.773 44.773 45.188 -0.415 RESID 165 (G): H 7.868 7.868 7.594 0.274 RESID 166 (L): N 119.882 119.882 122.257 -2.375 RESID 166 (L): HA 3.905 3.905 3.961 -0.056 RESID 166 (L): C 175.688 175.688 176.646 -0.958 RESID 166 (L): CA 55.780 55.780 54.448 1.332 RESID 166 (L): CB 42.281 42.281 39.184 3.096 RESID 166 (L): H 6.595 6.595 7.830 -1.235 RESID 167 (K): N 119.566 119.566 122.411 -2.845 RESID 167 (K): HA 4.447 4.447 4.378 0.069 RESID 167 (K): C 174.800 174.800 176.258 -1.458 RESID 167 (K): CA 53.843 53.843 54.679 -0.836 RESID 167 (K): CB 35.493 35.493 33.697 1.796 RESID 167 (K): H 8.570 8.570 7.938 0.632 RESID 168 (D): N 116.485 116.485 121.141 -4.656 RESID 168 (D): HA 4.140 4.140 4.327 -0.187 RESID 168 (D): C 177.544 177.544 177.293 0.251 RESID 168 (D): CA 56.207 56.207 55.162 1.045 RESID 168 (D): CB 42.007 42.007 39.217 2.790 RESID 168 (D): H 8.054 8.054 8.270 -0.216 RESID 169 (G): N 114.942 114.942 114.859 0.083 RESID 169 (G): C 175.186 175.186 174.689 0.497 RESID 169 (G): CA 44.889 44.889 44.884 0.005 RESID 169 (G): H 9.146 9.146 9.098 0.048 RESID 170 (D): N 122.110 122.110 121.581 0.529 RESID 170 (D): HA 4.731 4.731 4.895 -0.164 RESID 170 (D): C 174.550 174.550 175.396 -0.846 RESID 170 (D): CA 54.913 54.913 54.331 0.582 RESID 170 (D): CB 42.308 42.308 42.913 -0.605 RESID 170 (D): H 8.001 8.001 8.058 -0.057 RESID 171 (V): N 117.379 117.379 121.326 -3.947 RESID 171 (V): HA 5.072 5.072 5.030 0.042 RESID 171 (V): C 176.316 176.316 175.453 0.863 RESID 171 (V): CA 59.735 59.735 61.245 -1.510 RESID 171 (V): CB 34.001 34.001 33.547 0.454 RESID 171 (V): H 7.962 7.962 8.257 -0.295 RESID 172 (V): N 122.434 122.434 124.483 -2.049 RESID 172 (V): HA 4.660 4.660 4.904 -0.244 RESID 172 (V): C 173.454 173.454 174.733 -1.279 RESID 172 (V): CA 59.462 59.462 59.570 -0.108 RESID 172 (V): CB 34.809 34.809 34.283 0.526 RESID 172 (V): H 8.931 8.931 9.111 -0.180 RESID 173 (I): N 124.245 124.245 122.834 1.411 RESID 173 (I): HA 5.041 5.041 4.868 0.173 RESID 173 (I): C 174.643 174.643 174.213 0.430 RESID 173 (I): CA 59.098 59.098 59.858 -0.760 RESID 173 (I): CB 39.799 39.799 40.966 -1.167 RESID 173 (I): H 8.647 8.647 9.191 -0.544 RESID 174 (L): N 129.949 129.949 129.108 0.841 RESID 174 (L): HA 5.218 5.218 5.010 0.208 RESID 174 (L): C 175.100 175.100 174.675 0.425 RESID 174 (L): CA 53.187 53.187 53.504 -0.317 RESID 174 (L): CB 45.157 45.157 44.977 0.180 RESID 174 (L): H 8.906 8.906 8.944 -0.038 RESID 175 (R): N 124.110 124.110 125.584 -1.474 RESID 175 (R): HA 5.037 5.037 5.028 0.009 RESID 175 (R): C 174.849 174.849 174.983 -0.134 RESID 175 (R): CA 54.087 54.087 54.788 -0.702 RESID 175 (R): CB 32.882 32.882 32.323 0.559 RESID 175 (R): H 8.995 8.995 9.173 -0.178 N HA C CA CB H RESID 96 (I): -0.124 -0.421 1.538 -0.642 0.018 0.254 RESID 97 (E): -0.695 -0.166 1.432 0.971 -1.280 -0.128 RESID 98 (G): 2.238 ----- 0.888 0.127 ----- -0.568 RESID 99 (R): 0.209 -0.283 1.297 -0.137 -1.674 -0.775 RESID 100 (H): 0.529 -0.066 1.573 -0.040 -0.309 -0.184 RESID 101 (M): 2.552 -0.286 -1.050 -0.023 -0.959 -0.266 RESID 102 (L): 3.979 -0.700 2.195 -0.008 -2.653 0.652 RESID 103 (L): 0.196 -0.065 0.691 -1.074 -1.629 -0.406 RESID 104 (T): 0.823 -0.457 -1.295 0.191 -0.666 -0.510 RESID 105 (V): 1.654 -0.367 0.875 -0.636 -2.183 -0.030 RESID 106 (Y): -1.438 -0.186 0.516 0.589 -1.631 -0.435 RESID 107 (C): -4.253 0.445 0.914 -0.084 -0.569 -0.320 RESID 108 (V): -1.461 0.404 2.420 -0.331 -0.633 -0.386 RESID 109 (R): -1.421 -0.692 1.679 2.223 -2.175 -0.152 RESID 110 (R): -0.909 -0.160 0.262 -0.344 -0.825 0.235 RESID 111 (D): -2.069 -0.264 0.524 -0.829 -0.621 -0.525 RESID 112 (L): -4.363 -0.371 0.076 1.201 -1.250 0.346 RESID 113 (S): 2.928 -0.254 -1.315 1.168 -0.104 0.048 RESID 114 (E): -1.593 1.017 1.147 -2.883 2.830 0.409 RESID 115 (V): -2.704 -0.106 -0.561 -0.565 -0.767 0.128 RESID 116 (T): -0.506 0.021 0.500 -0.708 0.602 0.089 RESID 117 (F): -1.059 -0.104 0.029 -0.807 -1.158 -0.392 RESID 118 (S): -0.951 0.046 0.261 -1.167 -1.227 0.169 RESID 119 (L): -0.771 -0.036 -0.615 -0.540 1.425 -0.307 RESID 120 (Q): 2.082 -0.053 0.497 -0.657 0.364 -0.040 RESID 121 (V): 1.013 -0.026 -0.309 -0.962 -0.772 0.085 RESID 122 (D): 0.758 -0.320 -0.475 -0.575 -1.162 -2.027 RESID 123 (A): 0.579 -0.340 -1.273 -0.219 -0.263 -0.143 RESID 124 (D): -3.552 -0.102 1.718 0.894 -0.768 0.084 RESID 125 (F): 0.109 0.078 1.413 -2.465 -1.749 0.378 RESID 126 (E): -6.054 -0.160 1.650 -1.078 0.307 0.195 RESID 127 (L): -1.389 -0.259 1.168 0.920 1.423 -0.302 RESID 128 (H): -3.458 -0.103 0.276 -0.707 0.169 0.521 RESID 129 (N): 1.640 -0.184 0.214 -0.284 0.440 -1.570 RESID 130 (F): -0.714 -0.286 0.015 -0.676 0.319 -1.014 RESID 131 (R): 0.318 -0.392 0.637 1.028 0.705 -0.037 RESID 132 (A): -1.806 -0.054 1.439 0.416 -0.980 -0.174 RESID 133 (L): 0.464 -0.021 1.659 -0.389 0.254 -0.641 RESID 134 (C): -2.325 -0.231 1.782 1.432 0.606 -0.347 RESID 135 (E): 2.184 -0.175 -0.026 -0.282 0.000 -0.042 RESID 136 (L): -0.523 -0.076 0.394 -0.326 -0.419 -0.101 RESID 137 (E): -2.704 -0.029 -0.325 -1.093 0.443 -0.045 RESID 138 (S): -2.288 -0.267 0.482 0.596 2.071 -0.146 RESID 139 (G): 2.839 ----- 0.089 -0.251 ----- -0.037 RESID 140 (I): 9.199 -0.549 ----- 0.611 -0.883 0.811 RESID 141 (P): ----- -0.685 1.529 -0.054 0.103 ----- RESID 142 (A): 0.060 0.075 1.448 -1.000 0.182 -0.309 RESID 143 (A): -0.284 -0.028 0.422 0.071 0.046 0.161 RESID 144 (E): -4.151 -0.022 0.411 -0.736 1.711 -0.038 RESID 145 (S): 0.667 0.005 1.048 0.835 0.230 -0.124 RESID 146 (Q): 0.428 -0.231 0.403 0.194 -0.988 0.383 RESID 147 (I): -0.767 0.169 0.980 -0.578 -1.387 0.093 RESID 148 (V): 0.013 -0.434 0.636 0.560 -0.173 0.469 RESID 149 (Y): -0.372 0.024 0.115 -1.113 -0.595 -0.597 RESID 150 (A): 2.749 -0.113 0.354 -0.162 -1.388 -0.122 RESID 151 (E): -5.350 -0.338 -0.148 -0.227 -0.933 -0.371 RESID 152 (R): 3.108 0.008 ----- -0.553 -0.117 0.137 RESID 153 (P): ----- 0.025 0.646 -0.817 -1.121 ----- RESID 154 (L): 0.560 -0.240 0.677 -0.576 -0.828 0.301 RESID 155 (T): -2.642 0.116 -0.006 -1.125 0.515 0.047 RESID 156 (D): -1.274 0.050 ----- -1.750 -0.885 -0.563 RESID 157 (N): ----- -0.102 0.281 0.621 -0.880 ----- RESID 158 (H): -0.205 0.136 -1.658 -1.499 -0.642 0.100 RESID 159 (R): 0.628 -0.404 0.730 0.086 -0.349 -0.715 RESID 160 (S): 3.468 0.079 0.543 -1.196 0.174 0.061 RESID 161 (L): -1.545 -0.143 1.221 -0.400 -1.826 -0.415 RESID 162 (A): -0.399 0.032 2.520 -0.237 -0.259 0.389 RESID 163 (S): 1.777 -0.113 2.198 -0.563 -0.913 0.403 RESID 164 (Y): 3.134 -0.070 -0.397 2.469 0.256 0.122 RESID 165 (G): -1.239 ----- -1.071 -0.415 ----- 0.274 RESID 166 (L): -2.375 -0.056 -0.958 1.332 3.096 -1.235 RESID 167 (K): -2.845 0.069 -1.458 -0.836 1.796 0.632 RESID 168 (D): -4.656 -0.187 0.251 1.045 2.790 -0.216 RESID 169 (G): 0.083 ----- 0.497 0.005 ----- 0.048 RESID 170 (D): 0.529 -0.164 -0.846 0.582 -0.605 -0.057 RESID 171 (V): -3.947 0.042 0.863 -1.510 0.454 -0.295 RESID 172 (V): -2.049 -0.244 -1.279 -0.108 0.526 -0.180 RESID 173 (I): 1.411 0.173 0.430 -0.760 -1.167 -0.544 RESID 174 (L): 0.841 0.208 0.425 -0.317 0.180 -0.038 RESID 175 (R): -1.474 0.009 -0.134 -0.702 0.559 -0.178 DATA CS_STAT_INFO N RMS: 2.435 ppm Count: 77 Average Difference: 0.376 +/- 2.422 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 84 Average Difference: 0.086 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.058 ppm Count: 78 Average Difference: -0.475 +/- 0.952 ppm DATA CS_STAT_INFO CA RMS: 0.926 ppm Count: 81 Average Difference: 0.211 +/- 0.907 ppm DATA CS_STAT_INFO CB RMS: 1.157 ppm Count: 77 Average Difference: 0.273 +/- 1.131 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 77 Average Difference: 0.130 +/- 0.465 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 175.062 0.416 RESID 95 (H): CA 56.175 56.175 55.799 0.376 RESID 95 (H): CB 30.684 30.684 29.569 1.115 RESID 96 (I): N 123.708 123.708 127.766 -4.058 RESID 96 (I): HA 3.996 3.996 4.143 -0.147 RESID 96 (I): C 176.138 176.138 176.179 -0.041 RESID 96 (I): CA 60.581 60.581 61.682 -1.101 RESID 96 (I): CB 38.432 38.432 36.634 1.798 RESID 96 (I): H 8.059 8.059 8.691 -0.632 RESID 97 (E): N 125.458 125.458 122.027 3.431 RESID 97 (E): HA 4.513 4.513 4.443 0.070 RESID 97 (E): C 177.116 177.116 176.981 0.135 RESID 97 (E): CA 56.439 56.439 56.224 0.214 RESID 97 (E): CB 30.017 30.017 30.251 -0.234 RESID 97 (E): H 8.444 8.444 8.214 0.230 RESID 98 (G): N 110.618 110.618 108.759 1.859 RESID 98 (G): C 174.104 174.104 173.265 0.839 RESID 98 (G): CA 45.110 45.110 44.779 0.331 RESID 98 (G): H 8.382 8.382 8.008 0.374 RESID 99 (R): N 120.507 120.507 118.124 2.383 RESID 99 (R): HA 4.202 4.202 4.303 -0.101 RESID 99 (R): C 175.895 175.895 174.024 1.871 RESID 99 (R): CA 55.354 55.354 55.501 -0.147 RESID 99 (R): CB 30.396 30.396 30.712 -0.316 RESID 99 (R): H 8.133 8.133 8.449 -0.316 RESID 100 (H): N 119.799 119.799 116.993 2.806 RESID 100 (H): HA 4.867 4.867 4.937 -0.070 RESID 100 (H): C 174.942 174.942 174.204 0.738 RESID 100 (H): CA 55.327 55.327 54.861 0.466 RESID 100 (H): CB 31.634 31.634 31.585 0.049 RESID 100 (H): H 7.957 7.957 7.314 0.643 RESID 101 (M): N 119.170 119.170 117.001 2.169 RESID 101 (M): HA 4.538 4.538 4.778 -0.240 RESID 101 (M): C 172.869 172.869 174.529 -1.660 RESID 101 (M): CA 54.364 54.364 54.608 -0.244 RESID 101 (M): CB 35.740 35.740 35.622 0.118 RESID 101 (M): H 8.809 8.809 8.961 -0.152 RESID 102 (L): N 125.664 125.664 121.964 3.700 RESID 102 (L): HA 4.917 4.917 5.512 -0.595 RESID 102 (L): C 176.723 176.723 174.443 2.280 RESID 102 (L): CA 53.679 53.679 53.949 -0.270 RESID 102 (L): CB 42.939 42.939 45.459 -2.519 RESID 102 (L): H 9.121 9.121 8.479 0.642 RESID 103 (L): N 125.678 125.678 125.770 -0.092 RESID 103 (L): HA 4.978 4.978 4.970 0.008 RESID 103 (L): C 176.426 176.426 175.952 0.474 RESID 103 (L): CA 52.540 52.540 53.306 -0.765 RESID 103 (L): CB 44.909 44.909 46.078 -1.169 RESID 103 (L): H 8.747 8.747 9.216 -0.469 RESID 104 (T): N 119.440 119.440 118.110 1.330 RESID 104 (T): HA 4.417 4.417 4.875 -0.458 RESID 104 (T): C 171.950 171.950 173.492 -1.542 RESID 104 (T): CA 62.365 62.365 62.150 0.215 RESID 104 (T): CB 69.608 69.608 70.100 -0.492 RESID 104 (T): H 8.416 8.416 9.053 -0.637 RESID 105 (V): N 127.426 127.426 124.801 2.625 RESID 105 (V): HA 4.559 4.559 4.755 -0.196 RESID 105 (V): C 174.685 174.685 173.630 1.055 RESID 105 (V): CA 60.031 60.031 60.991 -0.960 RESID 105 (V): CB 31.897 31.897 33.971 -2.074 RESID 105 (V): H 8.956 8.956 9.016 -0.060 RESID 106 (Y): N 127.513 127.513 129.213 -1.700 RESID 106 (Y): HA 4.801 4.801 4.961 -0.160 RESID 106 (Y): C 174.460 174.460 174.034 0.426 RESID 106 (Y): CA 55.620 55.620 55.983 -0.363 RESID 106 (Y): CB 38.878 38.878 40.991 -2.113 RESID 106 (Y): H 8.693 8.693 9.332 -0.639 RESID 107 (C): N 124.214 124.214 128.380 -4.166 RESID 107 (C): HA 5.482 5.482 4.957 0.525 RESID 107 (C): C 174.009 174.009 173.060 0.949 RESID 107 (C): CA 56.129 56.129 56.525 -0.396 RESID 107 (C): CB 28.919 28.919 29.235 -0.316 RESID 107 (C): H 8.931 8.931 8.920 0.011 RESID 108 (V): N 127.025 127.025 129.763 -2.738 RESID 108 (V): HA 4.487 4.487 4.382 0.105 RESID 108 (V): C 176.608 176.608 174.300 2.308 RESID 108 (V): CA 61.041 61.041 61.766 -0.725 RESID 108 (V): CB 33.145 33.145 33.386 -0.241 RESID 108 (V): H 8.619 8.619 9.287 -0.668 RESID 109 (R): N 124.574 124.574 126.972 -2.398 RESID 109 (R): HA 4.353 4.353 4.715 -0.362 RESID 109 (R): C 178.919 178.919 176.670 2.249 RESID 109 (R): CA 56.248 56.248 55.044 1.204 RESID 109 (R): CB 31.000 31.000 33.257 -2.257 RESID 109 (R): H 8.626 8.626 8.675 -0.049 RESID 110 (R): N 121.981 121.981 123.388 -1.407 RESID 110 (R): HA 3.975 3.975 4.109 -0.134 RESID 110 (R): C 176.883 176.883 176.512 0.371 RESID 110 (R): CA 58.415 58.415 58.724 -0.309 RESID 110 (R): CB 29.350 29.350 30.041 -0.691 RESID 110 (R): H 8.600 8.600 8.659 -0.059 RESID 111 (D): N 115.829 115.829 117.757 -1.928 RESID 111 (D): HA 4.328 4.328 4.634 -0.306 RESID 111 (D): C 176.670 176.670 175.833 0.837 RESID 111 (D): CA 53.132 53.132 53.500 -0.368 RESID 111 (D): CB 39.193 39.193 39.994 -0.801 RESID 111 (D): H 7.618 7.618 8.028 -0.410 RESID 112 (L): N 113.260 113.260 117.000 -3.740 RESID 112 (L): HA 3.784 3.784 4.177 -0.393 RESID 112 (L): C 177.162 177.162 176.393 0.769 RESID 112 (L): CA 56.737 56.737 55.728 1.009 RESID 112 (L): CB 38.223 38.223 39.846 -1.623 RESID 112 (L): H 8.031 8.031 7.621 0.410 RESID 113 (S): N 116.989 116.989 113.076 3.913 RESID 113 (S): HA 4.267 4.267 4.402 -0.135 RESID 113 (S): C 173.074 173.074 174.815 -1.741 RESID 113 (S): CA 58.927 58.927 58.468 0.459 RESID 113 (S): CB 63.590 63.590 62.998 0.592 RESID 113 (S): H 8.226 8.226 8.228 -0.002 RESID 114 (E): N 118.423 118.423 119.945 -1.522 RESID 114 (E): HA 5.445 5.445 4.494 0.951 RESID 114 (E): C 176.914 176.914 175.394 1.520 RESID 114 (E): CA 54.456 54.456 56.522 -2.066 RESID 114 (E): CB 33.419 33.419 30.767 2.652 RESID 114 (E): H 8.278 8.278 7.774 0.504 RESID 115 (V): N 120.536 120.536 121.801 -1.265 RESID 115 (V): HA 4.476 4.476 4.419 0.057 RESID 115 (V): C 173.316 173.316 173.581 -0.265 RESID 115 (V): CA 60.669 60.669 60.227 0.442 RESID 115 (V): CB 35.186 35.186 35.029 0.157 RESID 115 (V): H 8.591 8.591 8.434 0.157 RESID 116 (T): N 120.039 120.039 119.875 0.164 RESID 116 (T): HA 5.472 5.472 5.288 0.184 RESID 116 (T): C 173.805 173.805 173.333 0.472 RESID 116 (T): CA 59.714 59.714 60.363 -0.649 RESID 116 (T): CB 70.772 70.772 70.025 0.747 RESID 116 (T): H 8.286 8.286 8.028 0.258 RESID 117 (F): N 121.867 121.867 122.090 -0.223 RESID 117 (F): HA 4.894 4.894 4.931 -0.037 RESID 117 (F): C 172.895 172.895 172.825 0.070 RESID 117 (F): CA 55.477 55.477 56.329 -0.852 RESID 117 (F): CB 40.117 40.117 40.724 -0.607 RESID 117 (F): H 8.370 8.370 8.688 -0.318 RESID 118 (S): N 114.737 114.737 115.536 -0.799 RESID 118 (S): HA 5.466 5.466 5.426 0.040 RESID 118 (S): C 173.624 173.624 173.360 0.264 RESID 118 (S): CA 56.619 56.619 57.760 -1.141 RESID 118 (S): CB 65.014 65.014 66.240 -1.226 RESID 118 (S): H 8.637 8.637 8.490 0.147 RESID 119 (L): N 123.080 123.080 123.321 -0.241 RESID 119 (L): HA 4.697 4.697 4.780 -0.083 RESID 119 (L): C 174.640 174.640 175.284 -0.644 RESID 119 (L): CA 53.535 53.535 54.131 -0.596 RESID 119 (L): CB 46.771 46.771 45.910 0.861 RESID 119 (L): H 9.007 9.007 9.323 -0.316 RESID 120 (Q): N 123.739 123.739 122.966 0.773 RESID 120 (Q): HA 5.006 5.006 4.854 0.152 RESID 120 (Q): C 175.709 175.709 174.799 0.910 RESID 120 (Q): CA 54.483 54.483 55.516 -1.033 RESID 120 (Q): CB 29.297 29.297 29.276 0.021 RESID 120 (Q): H 8.479 8.479 8.553 -0.074 RESID 121 (V): N 118.873 118.873 119.537 -0.664 RESID 121 (V): HA 4.382 4.382 4.268 0.114 RESID 121 (V): C 173.572 173.572 173.793 -0.221 RESID 121 (V): CA 58.134 58.134 59.125 -0.991 RESID 121 (V): CB 35.283 35.283 35.598 -0.315 RESID 121 (V): H 8.846 8.846 8.708 0.138 RESID 122 (D): N 121.269 121.269 120.121 1.148 RESID 122 (D): HA 4.466 4.466 4.753 -0.287 RESID 122 (D): C 176.911 176.911 177.639 -0.728 RESID 122 (D): CA 52.878 52.878 53.831 -0.953 RESID 122 (D): CB 41.943 41.943 43.218 -1.275 RESID 122 (D): H 6.289 6.289 8.298 -2.009 RESID 123 (A): N 126.066 126.066 126.014 0.052 RESID 123 (A): HA 3.777 3.777 4.065 -0.288 RESID 123 (A): C 177.018 177.018 177.993 -0.975 RESID 123 (A): CA 54.607 54.607 54.624 -0.017 RESID 123 (A): CB 18.923 18.923 19.203 -0.281 RESID 123 (A): H 8.468 8.468 8.798 -0.330 RESID 124 (D): N 112.700 112.700 116.170 -3.470 RESID 124 (D): HA 4.662 4.662 4.761 -0.099 RESID 124 (D): C 177.275 177.275 175.599 1.676 RESID 124 (D): CA 53.813 53.813 52.900 0.913 RESID 124 (D): CB 40.198 40.198 40.884 -0.686 RESID 124 (D): H 8.342 8.342 8.402 -0.060 RESID 125 (F): N 121.605 121.605 121.593 0.012 RESID 125 (F): HA 4.511 4.511 4.431 0.080 RESID 125 (F): C 176.641 176.641 175.153 1.488 RESID 125 (F): CA 56.208 56.208 58.477 -2.269 RESID 125 (F): CB 38.709 38.709 40.478 -1.769 RESID 125 (F): H 7.806 7.806 7.437 0.369 RESID 126 (E): N 120.745 120.745 126.661 -5.916 RESID 126 (E): HA 4.217 4.217 4.333 -0.116 RESID 126 (E): C 179.341 179.341 177.676 1.665 RESID 126 (E): CA 55.994 55.994 56.912 -0.918 RESID 126 (E): CB 30.893 30.893 30.370 0.523 RESID 126 (E): H 8.452 8.452 8.214 0.238 RESID 127 (L): N 123.653 123.653 125.238 -1.585 RESID 127 (L): HA 4.004 4.004 4.249 -0.245 RESID 127 (L): C 179.438 179.438 178.008 1.430 RESID 127 (L): CA 58.474 58.474 58.036 0.438 RESID 127 (L): CB 43.065 43.065 41.935 1.130 RESID 127 (L): H 8.395 8.395 8.789 -0.394 RESID 128 (H): N 116.073 116.073 118.810 -2.737 RESID 128 (H): HA 4.001 4.001 4.161 -0.160 RESID 128 (H): C 177.697 177.697 177.688 0.009 RESID 128 (H): CA 59.863 59.863 59.291 0.572 RESID 128 (H): CB 29.995 29.995 29.766 0.229 RESID 128 (H): H 8.911 8.911 7.793 1.118 RESID 129 (N): N 118.835 118.835 116.932 1.903 RESID 129 (N): HA 4.298 4.298 4.368 -0.070 RESID 129 (N): C 177.857 177.857 177.597 0.260 RESID 129 (N): CA 55.210 55.210 55.324 -0.114 RESID 129 (N): CB 38.223 38.223 37.856 0.367 RESID 129 (N): H 6.621 6.621 7.961 -1.340 RESID 130 (F): N 121.265 121.265 122.107 -0.842 RESID 130 (F): HA 4.265 4.265 4.537 -0.272 RESID 130 (F): C 177.165 177.165 177.132 0.033 RESID 130 (F): CA 61.025 61.025 61.433 -0.408 RESID 130 (F): CB 39.731 39.731 39.328 0.403 RESID 130 (F): H 7.787 7.787 8.831 -1.044 RESID 131 (R): N 119.461 119.461 118.992 0.469 RESID 131 (R): HA 3.468 3.468 3.901 -0.433 RESID 131 (R): C 178.925 178.925 177.982 0.943 RESID 131 (R): CA 59.998 59.998 59.262 0.736 RESID 131 (R): CB 30.125 30.125 29.425 0.700 RESID 131 (R): H 8.896 8.896 8.643 0.253 RESID 132 (A): N 121.581 121.581 122.750 -1.169 RESID 132 (A): HA 4.075 4.075 4.169 -0.094 RESID 132 (A): C 180.711 180.711 179.589 1.122 RESID 132 (A): CA 54.921 54.921 54.499 0.422 RESID 132 (A): CB 17.632 17.632 18.166 -0.534 RESID 132 (A): H 7.396 7.396 7.268 0.128 RESID 133 (L): N 119.857 119.857 119.138 0.719 RESID 133 (L): HA 4.048 4.048 4.063 -0.015 RESID 133 (L): C 179.789 179.789 178.387 1.402 RESID 133 (L): CA 57.419 57.419 58.327 -0.908 RESID 133 (L): CB 42.038 42.038 41.549 0.489 RESID 133 (L): H 7.583 7.583 8.265 -0.682 RESID 134 (C): N 115.570 115.570 118.008 -2.438 RESID 134 (C): HA 3.823 3.823 4.059 -0.236 RESID 134 (C): C 178.409 178.409 177.031 1.378 RESID 134 (C): CA 64.044 64.044 62.935 1.109 RESID 134 (C): CB 26.908 26.908 26.188 0.720 RESID 134 (C): H 7.861 7.861 8.232 -0.371 RESID 135 (E): N 124.038 124.038 122.109 1.929 RESID 135 (E): HA 3.934 3.934 4.153 -0.219 RESID 135 (E): C 178.661 178.661 178.607 0.054 RESID 135 (E): CA 58.914 58.914 59.387 -0.473 RESID 135 (E): CB 29.255 29.255 29.383 -0.128 RESID 135 (E): H 7.791 7.791 7.692 0.099 RESID 136 (L): N 120.552 120.552 120.378 0.174 RESID 136 (L): HA 3.857 3.857 3.947 -0.090 RESID 136 (L): C 179.347 179.347 178.934 0.413 RESID 136 (L): CA 57.596 57.596 57.874 -0.278 RESID 136 (L): CB 41.456 41.456 41.949 -0.493 RESID 136 (L): H 7.440 7.440 7.521 -0.081 RESID 137 (E): N 114.580 114.580 117.440 -2.860 RESID 137 (E): HA 3.811 3.811 3.866 -0.055 RESID 137 (E): C 177.943 177.943 178.247 -0.304 RESID 137 (E): CA 56.935 56.935 57.961 -1.026 RESID 137 (E): CB 29.097 29.097 28.968 0.129 RESID 137 (E): H 7.363 7.363 7.703 -0.340 RESID 138 (S): N 110.577 110.577 112.901 -2.324 RESID 138 (S): HA 4.103 4.103 4.292 -0.189 RESID 138 (S): C 175.808 175.808 176.144 -0.336 RESID 138 (S): CA 59.314 59.314 59.042 0.272 RESID 138 (S): CB 66.341 66.341 64.642 1.699 RESID 138 (S): H 7.731 7.731 7.982 -0.251 RESID 139 (G): N 112.370 112.370 111.330 1.040 RESID 139 (G): C 174.111 174.111 173.797 0.314 RESID 139 (G): CA 45.527 45.527 45.687 -0.160 RESID 139 (G): H 7.997 7.997 8.179 -0.182 RESID 140 (I): N 123.665 123.665 115.626 8.039 RESID 140 (I): HA 4.147 4.147 4.668 -0.521 RESID 140 (I): CA 58.157 58.157 57.546 0.611 RESID 140 (I): CB 38.769 38.769 39.447 -0.678 RESID 140 (I): H 8.039 8.039 7.440 0.599 RESID 141 (P): HA 4.039 4.039 4.480 -0.441 RESID 141 (P): C 178.482 178.482 176.676 1.806 RESID 141 (P): CA 62.804 62.804 62.708 0.096 RESID 141 (P): CB 31.975 31.975 31.690 0.285 RESID 142 (A): N 128.827 128.827 128.456 0.371 RESID 142 (A): HA 4.058 4.058 4.042 0.016 RESID 142 (A): C 180.067 180.067 179.088 0.979 RESID 142 (A): CA 53.983 53.983 54.781 -0.798 RESID 142 (A): CB 18.781 18.781 18.546 0.235 RESID 142 (A): H 9.166 9.166 9.580 -0.414 RESID 143 (A): N 118.038 118.038 120.057 -2.019 RESID 143 (A): HA 4.079 4.079 4.118 -0.039 RESID 143 (A): C 178.775 178.775 178.495 0.280 RESID 143 (A): CA 54.036 54.036 54.115 -0.079 RESID 143 (A): CB 18.655 18.655 18.705 -0.050 RESID 143 (A): H 8.494 8.494 8.471 0.023 RESID 144 (E): N 114.118 114.118 116.184 -2.066 RESID 144 (E): HA 4.397 4.397 4.468 -0.071 RESID 144 (E): C 176.061 176.061 175.217 0.844 RESID 144 (E): CA 54.972 54.972 55.855 -0.883 RESID 144 (E): CB 30.716 30.716 30.405 0.311 RESID 144 (E): H 7.722 7.722 7.892 -0.170 RESID 145 (S): N 113.079 113.079 113.327 -0.248 RESID 145 (S): HA 4.591 4.591 4.958 -0.367 RESID 145 (S): C 173.880 173.880 172.594 1.286 RESID 145 (S): CA 57.641 57.641 56.540 1.101 RESID 145 (S): CB 64.948 64.948 65.041 -0.093 RESID 145 (S): H 7.335 7.335 7.586 -0.251 RESID 146 (Q): N 121.084 121.084 120.826 0.258 RESID 146 (Q): HA 4.507 4.507 4.789 -0.282 RESID 146 (Q): C 174.580 174.580 174.086 0.494 RESID 146 (Q): CA 54.282 54.282 54.594 -0.312 RESID 146 (Q): CB 31.119 31.119 33.237 -2.118 RESID 146 (Q): H 8.729 8.729 8.503 0.226 RESID 147 (I): N 125.168 125.168 122.841 2.327 RESID 147 (I): HA 4.896 4.896 5.065 -0.169 RESID 147 (I): C 175.032 175.032 174.124 0.908 RESID 147 (I): CA 59.471 59.471 59.348 0.123 RESID 147 (I): CB 38.420 38.420 40.485 -2.065 RESID 147 (I): H 8.883 8.883 8.622 0.261 RESID 148 (V): N 128.681 128.681 128.428 0.253 RESID 148 (V): HA 4.450 4.450 4.865 -0.415 RESID 148 (V): C 174.563 174.563 173.597 0.966 RESID 148 (V): CA 60.788 60.788 60.706 0.082 RESID 148 (V): CB 34.290 34.290 35.334 -1.044 RESID 148 (V): H 9.540 9.540 9.172 0.368 RESID 149 (Y): N 126.782 126.782 126.897 -0.115 RESID 149 (Y): HA 4.954 4.954 4.949 0.005 RESID 149 (Y): C 174.821 174.821 174.498 0.323 RESID 149 (Y): CA 55.326 55.326 56.777 -1.451 RESID 149 (Y): CB 41.734 41.734 42.605 -0.871 RESID 149 (Y): H 8.531 8.531 9.161 -0.630 RESID 150 (A): N 133.938 133.938 130.199 3.739 RESID 150 (A): HA 3.566 3.566 3.548 0.018 RESID 150 (A): C 176.721 176.721 176.462 0.259 RESID 150 (A): CA 52.615 52.615 52.771 -0.156 RESID 150 (A): CB 15.629 15.629 16.864 -1.235 RESID 150 (A): H 8.859 8.859 8.861 -0.002 RESID 151 (E): N 106.551 106.551 112.594 -6.043 RESID 151 (E): HA 3.427 3.427 3.779 -0.352 RESID 151 (E): C 175.774 175.774 176.037 -0.263 RESID 151 (E): CA 57.574 57.574 57.757 -0.183 RESID 151 (E): CB 27.549 27.549 28.241 -0.693 RESID 151 (E): H 8.234 8.234 8.750 -0.516 RESID 152 (R): N 122.088 122.088 118.577 3.511 RESID 152 (R): HA 4.861 4.861 4.859 0.002 RESID 152 (R): CA 52.541 52.541 53.057 -0.516 RESID 152 (R): CB 31.736 31.736 32.328 -0.592 RESID 152 (R): H 7.940 7.940 7.795 0.145 RESID 153 (P): HA 4.828 4.828 4.830 -0.002 RESID 153 (P): C 177.060 177.060 176.287 0.773 RESID 153 (P): CA 61.661 61.661 62.479 -0.818 RESID 153 (P): CB 31.416 31.416 32.615 -1.199 RESID 154 (L): N 125.156 125.156 123.575 1.581 RESID 154 (L): HA 4.281 4.281 4.491 -0.210 RESID 154 (L): C 177.761 177.761 177.092 0.669 RESID 154 (L): CA 53.544 53.544 54.529 -0.985 RESID 154 (L): CB 39.677 39.677 40.448 -0.771 RESID 154 (L): H 8.886 8.886 8.377 0.509 RESID 155 (T): N 111.734 111.734 113.988 -2.254 RESID 155 (T): HA 4.334 4.334 4.445 -0.111 RESID 155 (T): C 174.355 174.355 174.990 -0.635 RESID 155 (T): CA 61.826 61.826 61.963 -0.137 RESID 155 (T): CB 69.814 69.814 69.804 0.010 RESID 155 (T): H 8.000 8.000 8.492 -0.492 RESID 156 (D): N 121.645 121.645 124.034 -2.389 RESID 156 (D): HA 4.881 4.881 4.785 0.096 RESID 156 (D): CA 52.666 52.666 52.776 -0.110 RESID 156 (D): CB 40.535 40.535 40.796 -0.261 RESID 156 (D): H 7.662 7.662 8.037 -0.375 RESID 157 (N): HA 4.585 4.585 4.506 0.079 RESID 157 (N): C 176.048 176.048 176.363 -0.315 RESID 157 (N): CA 54.889 54.889 54.852 0.037 RESID 157 (N): CB 38.879 38.879 38.318 0.561 RESID 158 (H): N 116.116 116.116 115.796 0.320 RESID 158 (H): HA 4.910 4.910 4.565 0.345 RESID 158 (H): C 174.432 174.432 175.405 -0.973 RESID 158 (H): CA 55.464 55.464 57.152 -1.688 RESID 158 (H): CB 28.919 28.919 29.490 -0.571 RESID 158 (H): H 8.422 8.422 7.603 0.819 RESID 159 (R): N 120.591 120.591 120.320 0.271 RESID 159 (R): HA 4.292 4.292 4.405 -0.113 RESID 159 (R): C 176.068 176.068 175.739 0.329 RESID 159 (R): CA 54.829 54.829 55.712 -0.883 RESID 159 (R): CB 31.660 31.660 31.367 0.293 RESID 159 (R): H 7.092 7.092 7.440 -0.348 RESID 160 (S): N 118.074 118.074 116.666 1.408 RESID 160 (S): HA 4.947 4.947 4.918 0.029 RESID 160 (S): C 176.459 176.459 175.774 0.685 RESID 160 (S): CA 56.232 56.232 57.187 -0.955 RESID 160 (S): CB 65.085 65.085 65.139 -0.055 RESID 160 (S): H 8.658 8.658 8.438 0.220 RESID 161 (L): N 119.816 119.816 121.024 -1.208 RESID 161 (L): HA 3.948 3.948 4.131 -0.183 RESID 161 (L): C 180.140 180.140 178.868 1.272 RESID 161 (L): CA 58.003 58.003 58.184 -0.180 RESID 161 (L): CB 39.545 39.545 41.293 -1.748 RESID 161 (L): H 8.404 8.404 8.723 -0.319 RESID 162 (A): N 119.775 119.775 120.908 -1.133 RESID 162 (A): HA 4.034 4.034 4.050 -0.016 RESID 162 (A): C 182.331 182.331 179.869 2.462 RESID 162 (A): CA 54.506 54.506 54.919 -0.413 RESID 162 (A): CB 17.924 17.924 18.092 -0.168 RESID 162 (A): H 8.637 8.637 8.253 0.384 RESID 163 (S): N 116.587 116.587 114.975 1.612 RESID 163 (S): HA 4.076 4.076 4.227 -0.151 RESID 163 (S): C 177.404 177.404 175.367 2.037 RESID 163 (S): CA 60.665 60.665 61.348 -0.683 RESID 163 (S): CB 62.215 62.215 63.185 -0.970 RESID 163 (S): H 8.140 8.140 7.729 0.411 RESID 164 (Y): N 120.891 120.891 118.090 2.801 RESID 164 (Y): HA 4.465 4.465 4.510 -0.045 RESID 164 (Y): C 175.911 175.911 176.322 -0.411 RESID 164 (Y): CA 59.970 59.970 58.012 1.958 RESID 164 (Y): CB 39.150 39.150 39.116 0.034 RESID 164 (Y): H 7.635 7.635 7.601 0.034 RESID 165 (G): N 106.365 106.365 107.726 -1.361 RESID 165 (G): C 173.834 173.834 174.868 -1.034 RESID 165 (G): CA 44.773 44.773 45.184 -0.411 RESID 165 (G): H 7.868 7.868 7.660 0.208 RESID 166 (L): N 119.882 119.882 122.416 -2.534 RESID 166 (L): HA 3.905 3.905 3.986 -0.081 RESID 166 (L): C 175.688 175.688 176.758 -1.070 RESID 166 (L): CA 55.780 55.780 54.374 1.406 RESID 166 (L): CB 42.281 42.281 39.335 2.946 RESID 166 (L): H 6.595 6.595 7.845 -1.250 RESID 167 (K): N 119.566 119.566 123.473 -3.907 RESID 167 (K): HA 4.447 4.447 4.211 0.236 RESID 167 (K): C 174.800 174.800 176.260 -1.460 RESID 167 (K): CA 53.843 53.843 55.562 -1.718 RESID 167 (K): CB 35.493 35.493 33.137 2.356 RESID 167 (K): H 8.570 8.570 8.203 0.367 RESID 168 (D): N 116.485 116.485 120.109 -3.624 RESID 168 (D): HA 4.140 4.140 4.372 -0.232 RESID 168 (D): C 177.544 177.544 177.606 -0.062 RESID 168 (D): CA 56.207 56.207 55.089 1.118 RESID 168 (D): CB 42.007 42.007 40.012 1.995 RESID 168 (D): H 8.054 8.054 8.348 -0.294 RESID 169 (G): N 114.942 114.942 114.271 0.671 RESID 169 (G): C 175.186 175.186 174.254 0.932 RESID 169 (G): CA 44.889 44.889 44.875 0.014 RESID 169 (G): H 9.146 9.146 9.030 0.116 RESID 170 (D): N 122.110 122.110 121.250 0.860 RESID 170 (D): HA 4.731 4.731 4.904 -0.173 RESID 170 (D): C 174.550 174.550 175.388 -0.838 RESID 170 (D): CA 54.913 54.913 54.156 0.757 RESID 170 (D): CB 42.308 42.308 42.639 -0.331 RESID 170 (D): H 8.001 8.001 8.130 -0.129 RESID 171 (V): N 117.379 117.379 121.524 -4.145 RESID 171 (V): HA 5.072 5.072 4.958 0.114 RESID 171 (V): C 176.316 176.316 175.442 0.874 RESID 171 (V): CA 59.735 59.735 61.102 -1.367 RESID 171 (V): CB 34.001 34.001 33.684 0.317 RESID 171 (V): H 7.962 7.962 8.312 -0.350 RESID 172 (V): N 122.434 122.434 126.671 -4.237 RESID 172 (V): HA 4.660 4.660 4.587 0.073 RESID 172 (V): C 173.454 173.454 174.323 -0.869 RESID 172 (V): CA 59.462 59.462 60.055 -0.593 RESID 172 (V): CB 34.809 34.809 35.513 -0.704 RESID 172 (V): H 8.931 8.931 9.070 -0.139 RESID 173 (I): N 124.245 124.245 127.189 -2.944 RESID 173 (I): HA 5.041 5.041 4.872 0.169 RESID 173 (I): C 174.643 174.643 174.385 0.258 RESID 173 (I): CA 59.098 59.098 60.136 -1.038 RESID 173 (I): CB 39.799 39.799 39.674 0.125 RESID 173 (I): H 8.647 8.647 9.247 -0.600 RESID 174 (L): N 129.949 129.949 129.018 0.931 RESID 174 (L): HA 5.218 5.218 5.324 -0.106 RESID 174 (L): C 175.100 175.100 175.085 0.015 RESID 174 (L): CA 53.187 53.187 53.482 -0.295 RESID 174 (L): CB 45.157 45.157 45.710 -0.553 RESID 174 (L): H 8.906 8.906 9.138 -0.232 RESID 175 (R): N 124.110 124.110 124.302 -0.192 RESID 175 (R): HA 5.037 5.037 5.082 -0.045 RESID 175 (R): C 174.849 174.849 175.109 -0.260 RESID 175 (R): CA 54.087 54.087 54.864 -0.777 RESID 175 (R): CB 32.882 32.882 32.619 0.263 RESID 175 (R): H 8.995 8.995 9.257 -0.262 N HA C CA CB H RESID 96 (I): -4.058 -0.147 -0.041 -1.101 1.798 -0.632 RESID 97 (E): 3.431 0.070 0.135 0.214 -0.234 0.230 RESID 98 (G): 1.859 ----- 0.839 0.331 ----- 0.374 RESID 99 (R): 2.383 -0.101 1.871 -0.147 -0.316 -0.316 RESID 100 (H): 2.806 -0.070 0.738 0.466 0.049 0.643 RESID 101 (M): 2.169 -0.240 -1.660 -0.244 0.118 -0.152 RESID 102 (L): 3.700 -0.595 2.280 -0.270 -2.519 0.642 RESID 103 (L): -0.092 0.008 0.474 -0.765 -1.169 -0.469 RESID 104 (T): 1.330 -0.458 -1.542 0.215 -0.492 -0.637 RESID 105 (V): 2.625 -0.196 1.055 -0.960 -2.074 -0.060 RESID 106 (Y): -1.700 -0.160 0.426 -0.363 -2.113 -0.639 RESID 107 (C): -4.166 0.525 0.949 -0.396 -0.316 0.011 RESID 108 (V): -2.738 0.105 2.308 -0.725 -0.241 -0.668 RESID 109 (R): -2.398 -0.362 2.249 1.204 -2.257 -0.049 RESID 110 (R): -1.407 -0.134 0.371 -0.309 -0.691 -0.059 RESID 111 (D): -1.928 -0.306 0.837 -0.368 -0.801 -0.410 RESID 112 (L): -3.740 -0.393 0.769 1.009 -1.623 0.410 RESID 113 (S): 3.913 -0.135 -1.741 0.459 0.592 -0.002 RESID 114 (E): -1.522 0.951 1.520 -2.066 2.652 0.504 RESID 115 (V): -1.265 0.057 -0.265 0.442 0.157 0.157 RESID 116 (T): 0.164 0.184 0.472 -0.649 0.747 0.258 RESID 117 (F): -0.223 -0.037 0.070 -0.852 -0.607 -0.318 RESID 118 (S): -0.799 0.040 0.264 -1.141 -1.226 0.147 RESID 119 (L): -0.241 -0.083 -0.644 -0.596 0.861 -0.316 RESID 120 (Q): 0.773 0.152 0.910 -1.033 0.021 -0.074 RESID 121 (V): -0.664 0.114 -0.221 -0.991 -0.315 0.138 RESID 122 (D): 1.148 -0.287 -0.728 -0.953 -1.275 -2.009 RESID 123 (A): 0.052 -0.288 -0.975 -0.017 -0.281 -0.330 RESID 124 (D): -3.470 -0.099 1.676 0.913 -0.686 -0.060 RESID 125 (F): 0.012 0.080 1.488 -2.269 -1.769 0.369 RESID 126 (E): -5.916 -0.116 1.665 -0.918 0.523 0.238 RESID 127 (L): -1.585 -0.245 1.430 0.438 1.130 -0.394 RESID 128 (H): -2.737 -0.160 0.009 0.572 0.229 1.118 RESID 129 (N): 1.903 -0.070 0.260 -0.114 0.367 -1.340 RESID 130 (F): -0.842 -0.272 0.033 -0.408 0.403 -1.044 RESID 131 (R): 0.469 -0.433 0.943 0.736 0.700 0.253 RESID 132 (A): -1.169 -0.094 1.122 0.422 -0.534 0.128 RESID 133 (L): 0.719 -0.015 1.402 -0.908 0.489 -0.682 RESID 134 (C): -2.438 -0.236 1.378 1.109 0.720 -0.371 RESID 135 (E): 1.929 -0.219 0.054 -0.473 -0.128 0.099 RESID 136 (L): 0.174 -0.090 0.413 -0.278 -0.493 -0.081 RESID 137 (E): -2.860 -0.055 -0.304 -1.026 0.129 -0.340 RESID 138 (S): -2.324 -0.189 -0.336 0.272 1.699 -0.251 RESID 139 (G): 1.040 ----- 0.314 -0.160 ----- -0.182 RESID 140 (I): 8.039 -0.521 ----- 0.611 -0.678 0.599 RESID 141 (P): ----- -0.441 1.806 0.096 0.285 ----- RESID 142 (A): 0.371 0.016 0.979 -0.798 0.235 -0.414 RESID 143 (A): -2.019 -0.039 0.280 -0.079 -0.050 0.023 RESID 144 (E): -2.066 -0.071 0.844 -0.883 0.311 -0.170 RESID 145 (S): -0.248 -0.367 1.286 1.101 -0.093 -0.251 RESID 146 (Q): 0.258 -0.282 0.494 -0.312 -2.118 0.226 RESID 147 (I): 2.327 -0.169 0.908 0.123 -2.065 0.261 RESID 148 (V): 0.253 -0.415 0.966 0.082 -1.044 0.368 RESID 149 (Y): -0.115 0.005 0.323 -1.451 -0.871 -0.630 RESID 150 (A): 3.739 0.018 0.259 -0.156 -1.235 -0.002 RESID 151 (E): -6.043 -0.352 -0.263 -0.183 -0.693 -0.516 RESID 152 (R): 3.511 0.002 ----- -0.516 -0.592 0.145 RESID 153 (P): ----- -0.002 0.773 -0.818 -1.199 ----- RESID 154 (L): 1.581 -0.210 0.669 -0.985 -0.771 0.509 RESID 155 (T): -2.254 -0.111 -0.635 -0.137 0.010 -0.492 RESID 156 (D): -2.389 0.096 ----- -0.110 -0.261 -0.375 RESID 157 (N): ----- 0.079 -0.315 0.037 0.561 ----- RESID 158 (H): 0.320 0.345 -0.973 -1.688 -0.571 0.819 RESID 159 (R): 0.271 -0.113 0.329 -0.883 0.293 -0.348 RESID 160 (S): 1.408 0.029 0.685 -0.955 -0.055 0.220 RESID 161 (L): -1.208 -0.183 1.272 -0.180 -1.748 -0.319 RESID 162 (A): -1.133 -0.016 2.462 -0.413 -0.168 0.384 RESID 163 (S): 1.612 -0.151 2.037 -0.683 -0.970 0.411 RESID 164 (Y): 2.801 -0.045 -0.411 1.958 0.034 0.034 RESID 165 (G): -1.361 ----- -1.034 -0.411 ----- 0.208 RESID 166 (L): -2.534 -0.081 -1.070 1.406 2.946 -1.250 RESID 167 (K): -3.907 0.236 -1.460 -1.718 2.356 0.367 RESID 168 (D): -3.624 -0.232 -0.062 1.118 1.995 -0.294 RESID 169 (G): 0.671 ----- 0.932 0.014 ----- 0.116 RESID 170 (D): 0.860 -0.173 -0.838 0.757 -0.331 -0.129 RESID 171 (V): -4.145 0.114 0.874 -1.367 0.317 -0.350 RESID 172 (V): -4.237 0.073 -0.869 -0.593 -0.704 -0.139 RESID 173 (I): -2.944 0.169 0.258 -1.038 0.125 -0.600 RESID 174 (L): 0.931 -0.106 0.015 -0.295 -0.553 -0.232 RESID 175 (R): -0.192 -0.045 -0.260 -0.777 0.263 -0.262 DATA CS_STAT_INFO N RMS: 2.519 ppm Count: 77 Average Difference: 0.379 +/- 2.506 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 84 Average Difference: 0.061 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 1.050 ppm Count: 78 Average Difference: -0.422 +/- 0.967 ppm DATA CS_STAT_INFO CA RMS: 0.834 ppm Count: 81 Average Difference: 0.265 +/- 0.796 ppm DATA CS_STAT_INFO CB RMS: 1.098 ppm Count: 77 Average Difference: 0.191 +/- 1.088 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 77 Average Difference: 0.107 +/- 0.494 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 175.630 -0.152 RESID 95 (H): CA 56.175 56.175 55.717 0.459 RESID 95 (H): CB 30.684 30.684 30.112 0.572 RESID 96 (I): N 123.708 123.708 119.132 4.576 RESID 96 (I): HA 3.996 3.996 3.711 0.285 RESID 96 (I): C 176.138 176.138 174.531 1.607 RESID 96 (I): CA 60.581 60.581 62.011 -1.430 RESID 96 (I): CB 38.432 38.432 36.534 1.898 RESID 96 (I): H 8.059 8.059 8.450 -0.391 RESID 97 (E): N 125.458 125.458 122.248 3.210 RESID 97 (E): HA 4.513 4.513 4.302 0.211 RESID 97 (E): C 177.116 177.116 176.226 0.890 RESID 97 (E): CA 56.439 56.439 56.917 -0.478 RESID 97 (E): CB 30.017 30.017 30.203 -0.186 RESID 97 (E): H 8.444 8.444 8.288 0.156 RESID 98 (G): N 110.618 110.618 112.434 -1.816 RESID 98 (G): C 174.104 174.104 173.343 0.761 RESID 98 (G): CA 45.110 45.110 44.851 0.259 RESID 98 (G): H 8.382 8.382 8.475 -0.093 RESID 99 (R): N 120.507 120.507 122.511 -2.004 RESID 99 (R): HA 4.202 4.202 4.670 -0.468 RESID 99 (R): C 175.895 175.895 175.807 0.088 RESID 99 (R): CA 55.354 55.354 56.134 -0.780 RESID 99 (R): CB 30.396 30.396 30.549 -0.153 RESID 99 (R): H 8.133 8.133 8.688 -0.555 RESID 100 (H): N 119.799 119.799 119.339 0.460 RESID 100 (H): HA 4.867 4.867 5.458 -0.591 RESID 100 (H): C 174.942 174.942 173.157 1.785 RESID 100 (H): CA 55.327 55.327 54.733 0.594 RESID 100 (H): CB 31.634 31.634 32.183 -0.549 RESID 100 (H): H 7.957 7.957 8.293 -0.336 RESID 101 (M): N 119.170 119.170 115.919 3.251 RESID 101 (M): HA 4.538 4.538 4.888 -0.350 RESID 101 (M): C 172.869 172.869 173.560 -0.691 RESID 101 (M): CA 54.364 54.364 54.502 -0.138 RESID 101 (M): CB 35.740 35.740 36.656 -0.916 RESID 101 (M): H 8.809 8.809 9.289 -0.480 RESID 102 (L): N 125.664 125.664 123.358 2.306 RESID 102 (L): HA 4.917 4.917 5.298 -0.381 RESID 102 (L): C 176.723 176.723 174.504 2.219 RESID 102 (L): CA 53.679 53.679 53.939 -0.260 RESID 102 (L): CB 42.939 42.939 44.305 -1.366 RESID 102 (L): H 9.121 9.121 8.459 0.662 RESID 103 (L): N 125.678 125.678 128.383 -2.705 RESID 103 (L): HA 4.978 4.978 4.972 0.006 RESID 103 (L): C 176.426 176.426 175.920 0.506 RESID 103 (L): CA 52.540 52.540 53.681 -1.141 RESID 103 (L): CB 44.909 44.909 46.656 -1.746 RESID 103 (L): H 8.747 8.747 9.416 -0.669 RESID 104 (T): N 119.440 119.440 118.311 1.129 RESID 104 (T): HA 4.417 4.417 4.868 -0.451 RESID 104 (T): C 171.950 171.950 172.988 -1.038 RESID 104 (T): CA 62.365 62.365 61.970 0.395 RESID 104 (T): CB 69.608 69.608 70.358 -0.750 RESID 104 (T): H 8.416 8.416 9.063 -0.647 RESID 105 (V): N 127.426 127.426 124.557 2.869 RESID 105 (V): HA 4.559 4.559 4.604 -0.045 RESID 105 (V): C 174.685 174.685 173.697 0.988 RESID 105 (V): CA 60.031 60.031 60.577 -0.546 RESID 105 (V): CB 31.897 31.897 33.482 -1.585 RESID 105 (V): H 8.956 8.956 8.991 -0.035 RESID 106 (Y): N 127.513 127.513 129.791 -2.278 RESID 106 (Y): HA 4.801 4.801 4.737 0.064 RESID 106 (Y): C 174.460 174.460 173.710 0.750 RESID 106 (Y): CA 55.620 55.620 55.294 0.326 RESID 106 (Y): CB 38.878 38.878 39.673 -0.795 RESID 106 (Y): H 8.693 8.693 9.262 -0.569 RESID 107 (C): N 124.214 124.214 128.391 -4.177 RESID 107 (C): HA 5.482 5.482 4.850 0.632 RESID 107 (C): C 174.009 174.009 172.996 1.013 RESID 107 (C): CA 56.129 56.129 56.544 -0.415 RESID 107 (C): CB 28.919 28.919 29.064 -0.145 RESID 107 (C): H 8.931 8.931 9.239 -0.308 RESID 108 (V): N 127.025 127.025 128.429 -1.404 RESID 108 (V): HA 4.487 4.487 4.117 0.370 RESID 108 (V): C 176.608 176.608 174.149 2.459 RESID 108 (V): CA 61.041 61.041 61.173 -0.133 RESID 108 (V): CB 33.145 33.145 34.039 -0.894 RESID 108 (V): H 8.619 8.619 9.018 -0.399 RESID 109 (R): N 124.574 124.574 125.712 -1.138 RESID 109 (R): HA 4.353 4.353 5.017 -0.664 RESID 109 (R): C 178.919 178.919 176.792 2.127 RESID 109 (R): CA 56.248 56.248 54.355 1.893 RESID 109 (R): CB 31.000 31.000 33.377 -2.377 RESID 109 (R): H 8.626 8.626 8.705 -0.079 RESID 110 (R): N 121.981 121.981 123.907 -1.926 RESID 110 (R): HA 3.975 3.975 4.093 -0.118 RESID 110 (R): C 176.883 176.883 176.627 0.256 RESID 110 (R): CA 58.415 58.415 58.209 0.206 RESID 110 (R): CB 29.350 29.350 30.072 -0.722 RESID 110 (R): H 8.600 8.600 8.532 0.068 RESID 111 (D): N 115.829 115.829 117.964 -2.135 RESID 111 (D): HA 4.328 4.328 4.623 -0.295 RESID 111 (D): C 176.670 176.670 175.821 0.849 RESID 111 (D): CA 53.132 53.132 53.817 -0.685 RESID 111 (D): CB 39.193 39.193 39.796 -0.603 RESID 111 (D): H 7.618 7.618 8.452 -0.834 RESID 112 (L): N 113.260 113.260 117.704 -4.444 RESID 112 (L): HA 3.784 3.784 4.171 -0.387 RESID 112 (L): C 177.162 177.162 176.447 0.715 RESID 112 (L): CA 56.737 56.737 55.600 1.137 RESID 112 (L): CB 38.223 38.223 39.545 -1.322 RESID 112 (L): H 8.031 8.031 7.669 0.362 RESID 113 (S): N 116.989 116.989 112.896 4.093 RESID 113 (S): HA 4.267 4.267 4.532 -0.265 RESID 113 (S): C 173.074 173.074 174.519 -1.445 RESID 113 (S): CA 58.927 58.927 57.753 1.174 RESID 113 (S): CB 63.590 63.590 63.490 0.100 RESID 113 (S): H 8.226 8.226 8.110 0.116 RESID 114 (E): N 118.423 118.423 120.350 -1.927 RESID 114 (E): HA 5.445 5.445 4.473 0.972 RESID 114 (E): C 176.914 176.914 175.569 1.345 RESID 114 (E): CA 54.456 54.456 56.868 -2.412 RESID 114 (E): CB 33.419 33.419 30.579 2.840 RESID 114 (E): H 8.278 8.278 7.735 0.543 RESID 115 (V): N 120.536 120.536 123.073 -2.537 RESID 115 (V): HA 4.476 4.476 4.609 -0.133 RESID 115 (V): C 173.316 173.316 173.872 -0.556 RESID 115 (V): CA 60.669 60.669 61.059 -0.390 RESID 115 (V): CB 35.186 35.186 35.780 -0.594 RESID 115 (V): H 8.591 8.591 8.555 0.036 RESID 116 (T): N 120.039 120.039 120.398 -0.359 RESID 116 (T): HA 5.472 5.472 5.432 0.040 RESID 116 (T): C 173.805 173.805 173.594 0.211 RESID 116 (T): CA 59.714 59.714 59.515 0.199 RESID 116 (T): CB 70.772 70.772 69.972 0.801 RESID 116 (T): H 8.286 8.286 8.214 0.072 RESID 117 (F): N 121.867 121.867 123.008 -1.141 RESID 117 (F): HA 4.894 4.894 5.017 -0.123 RESID 117 (F): C 172.895 172.895 173.084 -0.189 RESID 117 (F): CA 55.477 55.477 56.297 -0.820 RESID 117 (F): CB 40.117 40.117 40.980 -0.863 RESID 117 (F): H 8.370 8.370 8.627 -0.257 RESID 118 (S): N 114.737 114.737 115.281 -0.544 RESID 118 (S): HA 5.466 5.466 5.434 0.032 RESID 118 (S): C 173.624 173.624 173.348 0.276 RESID 118 (S): CA 56.619 56.619 57.871 -1.252 RESID 118 (S): CB 65.014 65.014 66.373 -1.359 RESID 118 (S): H 8.637 8.637 8.521 0.116 RESID 119 (L): N 123.080 123.080 122.578 0.502 RESID 119 (L): HA 4.697 4.697 4.821 -0.124 RESID 119 (L): C 174.640 174.640 174.999 -0.359 RESID 119 (L): CA 53.535 53.535 54.100 -0.565 RESID 119 (L): CB 46.771 46.771 46.254 0.517 RESID 119 (L): H 9.007 9.007 9.216 -0.209 RESID 120 (Q): N 123.739 123.739 123.938 -0.199 RESID 120 (Q): HA 5.006 5.006 5.216 -0.210 RESID 120 (Q): C 175.709 175.709 174.722 0.987 RESID 120 (Q): CA 54.483 54.483 54.889 -0.406 RESID 120 (Q): CB 29.297 29.297 30.338 -1.041 RESID 120 (Q): H 8.479 8.479 8.507 -0.028 RESID 121 (V): N 118.873 118.873 120.732 -1.859 RESID 121 (V): HA 4.382 4.382 4.279 0.103 RESID 121 (V): C 173.572 173.572 173.463 0.109 RESID 121 (V): CA 58.134 58.134 59.267 -1.133 RESID 121 (V): CB 35.283 35.283 35.659 -0.376 RESID 121 (V): H 8.846 8.846 8.988 -0.142 RESID 122 (D): N 121.269 121.269 120.608 0.661 RESID 122 (D): HA 4.466 4.466 4.874 -0.408 RESID 122 (D): C 176.911 176.911 177.725 -0.814 RESID 122 (D): CA 52.878 52.878 53.803 -0.925 RESID 122 (D): CB 41.943 41.943 43.470 -1.527 RESID 122 (D): H 6.289 6.289 8.229 -1.940 RESID 123 (A): N 126.066 126.066 125.954 0.112 RESID 123 (A): HA 3.777 3.777 4.095 -0.318 RESID 123 (A): C 177.018 177.018 178.277 -1.259 RESID 123 (A): CA 54.607 54.607 54.780 -0.173 RESID 123 (A): CB 18.923 18.923 19.235 -0.312 RESID 123 (A): H 8.468 8.468 8.651 -0.183 RESID 124 (D): N 112.700 112.700 116.343 -3.643 RESID 124 (D): HA 4.662 4.662 4.747 -0.085 RESID 124 (D): C 177.275 177.275 175.668 1.607 RESID 124 (D): CA 53.813 53.813 53.020 0.793 RESID 124 (D): CB 40.198 40.198 40.814 -0.616 RESID 124 (D): H 8.342 8.342 8.187 0.155 RESID 125 (F): N 121.605 121.605 121.489 0.116 RESID 125 (F): HA 4.511 4.511 4.466 0.045 RESID 125 (F): C 176.641 176.641 175.056 1.585 RESID 125 (F): CA 56.208 56.208 58.207 -1.999 RESID 125 (F): CB 38.709 38.709 40.482 -1.773 RESID 125 (F): H 7.806 7.806 7.515 0.291 RESID 126 (E): N 120.745 120.745 125.768 -5.023 RESID 126 (E): HA 4.217 4.217 4.355 -0.138 RESID 126 (E): C 179.341 179.341 177.604 1.737 RESID 126 (E): CA 55.994 55.994 56.592 -0.598 RESID 126 (E): CB 30.893 30.893 30.473 0.420 RESID 126 (E): H 8.452 8.452 8.211 0.241 RESID 127 (L): N 123.653 123.653 124.860 -1.207 RESID 127 (L): HA 4.004 4.004 4.143 -0.139 RESID 127 (L): C 179.438 179.438 178.184 1.254 RESID 127 (L): CA 58.474 58.474 58.244 0.230 RESID 127 (L): CB 43.065 43.065 42.152 0.913 RESID 127 (L): H 8.395 8.395 8.669 -0.275 RESID 128 (H): N 116.073 116.073 118.666 -2.593 RESID 128 (H): HA 4.001 4.001 4.132 -0.131 RESID 128 (H): C 177.697 177.697 177.370 0.327 RESID 128 (H): CA 59.863 59.863 60.465 -0.602 RESID 128 (H): CB 29.995 29.995 29.741 0.254 RESID 128 (H): H 8.911 8.911 8.179 0.732 RESID 129 (N): N 118.835 118.835 117.152 1.683 RESID 129 (N): HA 4.298 4.298 4.505 -0.207 RESID 129 (N): C 177.857 177.857 177.713 0.144 RESID 129 (N): CA 55.210 55.210 55.735 -0.525 RESID 129 (N): CB 38.223 38.223 37.576 0.647 RESID 129 (N): H 6.621 6.621 8.033 -1.412 RESID 130 (F): N 121.265 121.265 122.544 -1.279 RESID 130 (F): HA 4.265 4.265 4.587 -0.322 RESID 130 (F): C 177.165 177.165 176.724 0.441 RESID 130 (F): CA 61.025 61.025 61.359 -0.334 RESID 130 (F): CB 39.731 39.731 39.337 0.394 RESID 130 (F): H 7.787 7.787 8.749 -0.963 RESID 131 (R): N 119.461 119.461 118.865 0.596 RESID 131 (R): HA 3.468 3.468 3.956 -0.488 RESID 131 (R): C 178.925 178.925 178.301 0.624 RESID 131 (R): CA 59.998 59.998 58.691 1.307 RESID 131 (R): CB 30.125 30.125 29.488 0.637 RESID 131 (R): H 8.896 8.896 8.775 0.121 RESID 132 (A): N 121.581 121.581 123.123 -1.542 RESID 132 (A): HA 4.075 4.075 4.124 -0.049 RESID 132 (A): C 180.711 180.711 179.273 1.438 RESID 132 (A): CA 54.921 54.921 54.445 0.476 RESID 132 (A): CB 17.632 17.632 18.567 -0.935 RESID 132 (A): H 7.396 7.396 7.454 -0.058 RESID 133 (L): N 119.857 119.857 119.502 0.355 RESID 133 (L): HA 4.048 4.048 4.120 -0.072 RESID 133 (L): C 179.789 179.789 178.190 1.599 RESID 133 (L): CA 57.419 57.419 57.869 -0.450 RESID 133 (L): CB 42.038 42.038 41.930 0.108 RESID 133 (L): H 7.583 7.583 8.189 -0.606 RESID 134 (C): N 115.570 115.570 115.230 0.340 RESID 134 (C): HA 3.823 3.823 4.285 -0.462 RESID 134 (C): C 178.409 178.409 176.809 1.600 RESID 134 (C): CA 64.044 64.044 61.209 2.836 RESID 134 (C): CB 26.908 26.908 27.505 -0.597 RESID 134 (C): H 7.861 7.861 8.206 -0.345 RESID 135 (E): N 124.038 124.038 124.301 -0.263 RESID 135 (E): HA 3.934 3.934 4.135 -0.201 RESID 135 (E): C 178.661 178.661 178.042 0.619 RESID 135 (E): CA 58.914 58.914 59.030 -0.116 RESID 135 (E): CB 29.255 29.255 29.537 -0.282 RESID 135 (E): H 7.791 7.791 7.872 -0.081 RESID 136 (L): N 120.552 120.552 120.704 -0.152 RESID 136 (L): HA 3.857 3.857 3.971 -0.114 RESID 136 (L): C 179.347 179.347 178.903 0.444 RESID 136 (L): CA 57.596 57.596 57.958 -0.362 RESID 136 (L): CB 41.456 41.456 41.944 -0.488 RESID 136 (L): H 7.440 7.440 7.700 -0.260 RESID 137 (E): N 114.580 114.580 117.417 -2.837 RESID 137 (E): HA 3.811 3.811 3.922 -0.111 RESID 137 (E): C 177.943 177.943 178.269 -0.326 RESID 137 (E): CA 56.935 56.935 58.005 -1.070 RESID 137 (E): CB 29.097 29.097 28.886 0.211 RESID 137 (E): H 7.363 7.363 7.556 -0.193 RESID 138 (S): N 110.577 110.577 113.094 -2.517 RESID 138 (S): HA 4.103 4.103 4.354 -0.251 RESID 138 (S): C 175.808 175.808 175.863 -0.055 RESID 138 (S): CA 59.314 59.314 59.332 -0.018 RESID 138 (S): CB 66.341 66.341 64.910 1.431 RESID 138 (S): H 7.731 7.731 8.063 -0.332 RESID 139 (G): N 112.370 112.370 111.347 1.023 RESID 139 (G): C 174.111 174.111 173.688 0.423 RESID 139 (G): CA 45.527 45.527 45.735 -0.208 RESID 139 (G): H 7.997 7.997 8.230 -0.233 RESID 140 (I): N 123.665 123.665 115.162 8.503 RESID 140 (I): HA 4.147 4.147 4.641 -0.494 RESID 140 (I): CA 58.157 58.157 57.448 0.709 RESID 140 (I): CB 38.769 38.769 39.687 -0.918 RESID 140 (I): H 8.039 8.039 7.416 0.623 RESID 141 (P): HA 4.039 4.039 4.648 -0.609 RESID 141 (P): C 178.482 178.482 176.702 1.780 RESID 141 (P): CA 62.804 62.804 62.630 0.174 RESID 141 (P): CB 31.975 31.975 31.542 0.433 RESID 142 (A): N 128.827 128.827 128.419 0.408 RESID 142 (A): HA 4.058 4.058 4.100 -0.042 RESID 142 (A): C 180.067 180.067 179.050 1.017 RESID 142 (A): CA 53.983 53.983 54.744 -0.761 RESID 142 (A): CB 18.781 18.781 18.897 -0.116 RESID 142 (A): H 9.166 9.166 9.236 -0.070 RESID 143 (A): N 118.038 118.038 119.761 -1.723 RESID 143 (A): HA 4.079 4.079 4.073 0.006 RESID 143 (A): C 178.775 178.775 178.612 0.163 RESID 143 (A): CA 54.036 54.036 54.115 -0.079 RESID 143 (A): CB 18.655 18.655 18.596 0.059 RESID 143 (A): H 8.494 8.494 8.483 0.011 RESID 144 (E): N 114.118 114.118 117.003 -2.885 RESID 144 (E): HA 4.397 4.397 4.477 -0.080 RESID 144 (E): C 176.061 176.061 175.458 0.603 RESID 144 (E): CA 54.972 54.972 55.943 -0.971 RESID 144 (E): CB 30.716 30.716 30.093 0.622 RESID 144 (E): H 7.722 7.722 7.854 -0.132 RESID 145 (S): N 113.079 113.079 112.547 0.532 RESID 145 (S): HA 4.591 4.591 4.880 -0.289 RESID 145 (S): C 173.880 173.880 172.864 1.016 RESID 145 (S): CA 57.641 57.641 56.613 1.028 RESID 145 (S): CB 64.948 64.948 66.084 -1.136 RESID 145 (S): H 7.335 7.335 7.500 -0.165 RESID 146 (Q): N 121.084 121.084 118.899 2.185 RESID 146 (Q): HA 4.507 4.507 4.821 -0.314 RESID 146 (Q): C 174.580 174.580 174.190 0.390 RESID 146 (Q): CA 54.282 54.282 54.174 0.108 RESID 146 (Q): CB 31.119 31.119 32.983 -1.865 RESID 146 (Q): H 8.729 8.729 8.473 0.256 RESID 147 (I): N 125.168 125.168 124.597 0.571 RESID 147 (I): HA 4.896 4.896 4.745 0.151 RESID 147 (I): C 175.032 175.032 173.978 1.054 RESID 147 (I): CA 59.471 59.471 59.525 -0.054 RESID 147 (I): CB 38.420 38.420 40.030 -1.610 RESID 147 (I): H 8.883 8.883 8.689 0.194 RESID 148 (V): N 128.681 128.681 128.802 -0.121 RESID 148 (V): HA 4.450 4.450 4.857 -0.407 RESID 148 (V): C 174.563 174.563 173.980 0.583 RESID 148 (V): CA 60.788 60.788 60.234 0.554 RESID 148 (V): CB 34.290 34.290 34.214 0.076 RESID 148 (V): H 9.540 9.540 8.917 0.623 RESID 149 (Y): N 126.782 126.782 127.144 -0.362 RESID 149 (Y): HA 4.954 4.954 4.916 0.038 RESID 149 (Y): C 174.821 174.821 174.621 0.200 RESID 149 (Y): CA 55.326 55.326 56.375 -1.049 RESID 149 (Y): CB 41.734 41.734 42.134 -0.400 RESID 149 (Y): H 8.531 8.531 9.096 -0.565 RESID 150 (A): N 133.938 133.938 131.668 2.270 RESID 150 (A): HA 3.566 3.566 3.755 -0.189 RESID 150 (A): C 176.721 176.721 176.245 0.476 RESID 150 (A): CA 52.615 52.615 52.837 -0.221 RESID 150 (A): CB 15.629 15.629 17.315 -1.686 RESID 150 (A): H 8.859 8.859 9.266 -0.407 RESID 151 (E): N 106.551 106.551 112.827 -6.276 RESID 151 (E): HA 3.427 3.427 3.872 -0.445 RESID 151 (E): C 175.774 175.774 175.979 -0.205 RESID 151 (E): CA 57.574 57.574 57.823 -0.249 RESID 151 (E): CB 27.549 27.549 28.434 -0.885 RESID 151 (E): H 8.234 8.234 8.703 -0.469 RESID 152 (R): N 122.088 122.088 118.868 3.220 RESID 152 (R): HA 4.861 4.861 4.866 -0.005 RESID 152 (R): CA 52.541 52.541 53.084 -0.543 RESID 152 (R): CB 31.736 31.736 31.918 -0.182 RESID 152 (R): H 7.940 7.940 7.814 0.126 RESID 153 (P): HA 4.828 4.828 4.777 0.051 RESID 153 (P): C 177.060 177.060 176.251 0.809 RESID 153 (P): CA 61.661 61.661 62.552 -0.891 RESID 153 (P): CB 31.416 31.416 32.567 -1.151 RESID 154 (L): N 125.156 125.156 122.957 2.199 RESID 154 (L): HA 4.281 4.281 4.516 -0.235 RESID 154 (L): C 177.761 177.761 177.219 0.542 RESID 154 (L): CA 53.544 53.544 54.694 -1.150 RESID 154 (L): CB 39.677 39.677 42.296 -2.619 RESID 154 (L): H 8.886 8.886 8.500 0.386 RESID 155 (T): N 111.734 111.734 112.447 -0.713 RESID 155 (T): HA 4.334 4.334 4.493 -0.159 RESID 155 (T): C 174.355 174.355 175.013 -0.658 RESID 155 (T): CA 61.826 61.826 62.170 -0.344 RESID 155 (T): CB 69.814 69.814 70.216 -0.402 RESID 155 (T): H 8.000 8.000 8.601 -0.601 RESID 156 (D): N 121.645 121.645 123.736 -2.091 RESID 156 (D): HA 4.881 4.881 4.834 0.047 RESID 156 (D): CA 52.666 52.666 53.201 -0.535 RESID 156 (D): CB 40.535 40.535 41.166 -0.631 RESID 156 (D): H 7.662 7.662 8.101 -0.439 RESID 157 (N): HA 4.585 4.585 4.516 0.069 RESID 157 (N): C 176.048 176.048 176.494 -0.446 RESID 157 (N): CA 54.889 54.889 55.019 -0.130 RESID 157 (N): CB 38.879 38.879 38.741 0.138 RESID 158 (H): N 116.116 116.116 116.630 -0.514 RESID 158 (H): HA 4.910 4.910 4.600 0.310 RESID 158 (H): C 174.432 174.432 175.714 -1.282 RESID 158 (H): CA 55.464 55.464 57.608 -2.144 RESID 158 (H): CB 28.919 28.919 29.729 -0.810 RESID 158 (H): H 8.422 8.422 7.467 0.955 RESID 159 (R): N 120.591 120.591 120.448 0.143 RESID 159 (R): HA 4.292 4.292 4.363 -0.071 RESID 159 (R): C 176.068 176.068 176.007 0.061 RESID 159 (R): CA 54.829 54.829 56.088 -1.259 RESID 159 (R): CB 31.660 31.660 31.119 0.541 RESID 159 (R): H 7.092 7.092 7.522 -0.430 RESID 160 (S): N 118.074 118.074 116.744 1.330 RESID 160 (S): HA 4.947 4.947 4.709 0.238 RESID 160 (S): C 176.459 176.459 176.724 -0.265 RESID 160 (S): CA 56.232 56.232 58.669 -2.437 RESID 160 (S): CB 65.085 65.085 63.991 1.094 RESID 160 (S): H 8.658 8.658 8.699 -0.041 RESID 161 (L): N 119.816 119.816 123.775 -3.959 RESID 161 (L): HA 3.948 3.948 4.129 -0.181 RESID 161 (L): C 180.140 180.140 178.506 1.634 RESID 161 (L): CA 58.003 58.003 58.112 -0.109 RESID 161 (L): CB 39.545 39.545 41.075 -1.530 RESID 161 (L): H 8.404 8.404 8.700 -0.296 RESID 162 (A): N 119.775 119.775 120.482 -0.707 RESID 162 (A): HA 4.034 4.034 4.020 0.014 RESID 162 (A): C 182.331 182.331 179.861 2.470 RESID 162 (A): CA 54.506 54.506 54.759 -0.253 RESID 162 (A): CB 17.924 17.924 18.112 -0.188 RESID 162 (A): H 8.637 8.637 8.208 0.429 RESID 163 (S): N 116.587 116.587 114.926 1.661 RESID 163 (S): HA 4.076 4.076 4.215 -0.139 RESID 163 (S): C 177.404 177.404 175.243 2.161 RESID 163 (S): CA 60.665 60.665 60.376 0.290 RESID 163 (S): CB 62.215 62.215 63.274 -1.059 RESID 163 (S): H 8.140 8.140 7.639 0.501 RESID 164 (Y): N 120.891 120.891 117.659 3.232 RESID 164 (Y): HA 4.465 4.465 4.562 -0.097 RESID 164 (Y): C 175.911 175.911 176.387 -0.476 RESID 164 (Y): CA 59.970 59.970 57.980 1.990 RESID 164 (Y): CB 39.150 39.150 39.333 -0.183 RESID 164 (Y): H 7.635 7.635 7.652 -0.017 RESID 165 (G): N 106.365 106.365 107.944 -1.579 RESID 165 (G): C 173.834 173.834 174.759 -0.925 RESID 165 (G): CA 44.773 44.773 45.294 -0.521 RESID 165 (G): H 7.868 7.868 7.753 0.115 RESID 166 (L): N 119.882 119.882 122.913 -3.031 RESID 166 (L): HA 3.905 3.905 4.031 -0.126 RESID 166 (L): C 175.688 175.688 176.163 -0.475 RESID 166 (L): CA 55.780 55.780 54.428 1.352 RESID 166 (L): CB 42.281 42.281 39.971 2.310 RESID 166 (L): H 6.595 6.595 7.840 -1.245 RESID 167 (K): N 119.566 119.566 121.647 -2.081 RESID 167 (K): HA 4.447 4.447 4.331 0.116 RESID 167 (K): C 174.800 174.800 176.060 -1.260 RESID 167 (K): CA 53.843 53.843 55.385 -1.542 RESID 167 (K): CB 35.493 35.493 33.243 2.250 RESID 167 (K): H 8.570 8.570 7.746 0.824 RESID 168 (D): N 116.485 116.485 121.016 -4.531 RESID 168 (D): HA 4.140 4.140 4.383 -0.243 RESID 168 (D): C 177.544 177.544 177.528 0.016 RESID 168 (D): CA 56.207 56.207 56.218 -0.011 RESID 168 (D): CB 42.007 42.007 40.312 1.696 RESID 168 (D): H 8.054 8.054 8.256 -0.202 RESID 169 (G): N 114.942 114.942 114.745 0.197 RESID 169 (G): C 175.186 175.186 174.430 0.756 RESID 169 (G): CA 44.889 44.889 44.787 0.102 RESID 169 (G): H 9.146 9.146 8.955 0.191 RESID 170 (D): N 122.110 122.110 121.398 0.712 RESID 170 (D): HA 4.731 4.731 4.903 -0.172 RESID 170 (D): C 174.550 174.550 175.274 -0.724 RESID 170 (D): CA 54.913 54.913 54.104 0.809 RESID 170 (D): CB 42.308 42.308 42.582 -0.274 RESID 170 (D): H 8.001 8.001 8.134 -0.133 RESID 171 (V): N 117.379 117.379 120.935 -3.556 RESID 171 (V): HA 5.072 5.072 5.064 0.008 RESID 171 (V): C 176.316 176.316 175.477 0.839 RESID 171 (V): CA 59.735 59.735 60.653 -0.918 RESID 171 (V): CB 34.001 34.001 34.065 -0.064 RESID 171 (V): H 7.962 7.962 8.247 -0.285 RESID 172 (V): N 122.434 122.434 120.953 1.481 RESID 172 (V): HA 4.660 4.660 5.121 -0.461 RESID 172 (V): C 173.454 173.454 174.180 -0.726 RESID 172 (V): CA 59.462 59.462 58.968 0.494 RESID 172 (V): CB 34.809 34.809 35.023 -0.214 RESID 172 (V): H 8.931 8.931 9.023 -0.092 RESID 173 (I): N 124.245 124.245 121.545 2.700 RESID 173 (I): HA 5.041 5.041 4.904 0.137 RESID 173 (I): C 174.643 174.643 174.578 0.065 RESID 173 (I): CA 59.098 59.098 59.987 -0.889 RESID 173 (I): CB 39.799 39.799 39.998 -0.199 RESID 173 (I): H 8.647 8.647 9.017 -0.370 RESID 174 (L): N 129.949 129.949 129.682 0.267 RESID 174 (L): HA 5.218 5.218 5.033 0.185 RESID 174 (L): C 175.100 175.100 174.669 0.431 RESID 174 (L): CA 53.187 53.187 53.586 -0.399 RESID 174 (L): CB 45.157 45.157 44.718 0.439 RESID 174 (L): H 8.906 8.906 9.156 -0.250 RESID 175 (R): N 124.110 124.110 125.256 -1.146 RESID 175 (R): HA 5.037 5.037 5.188 -0.151 RESID 175 (R): C 174.849 174.849 174.970 -0.121 RESID 175 (R): CA 54.087 54.087 54.540 -0.453 RESID 175 (R): CB 32.882 32.882 32.641 0.241 RESID 175 (R): H 8.995 8.995 9.194 -0.199 N HA C CA CB H RESID 96 (I): 4.576 0.285 1.607 -1.430 1.898 -0.391 RESID 97 (E): 3.210 0.211 0.890 -0.478 -0.186 0.156 RESID 98 (G): -1.816 ----- 0.761 0.259 ----- -0.093 RESID 99 (R): -2.004 -0.468 0.088 -0.780 -0.153 -0.555 RESID 100 (H): 0.460 -0.591 1.785 0.594 -0.549 -0.336 RESID 101 (M): 3.251 -0.350 -0.691 -0.138 -0.916 -0.480 RESID 102 (L): 2.306 -0.381 2.219 -0.260 -1.366 0.662 RESID 103 (L): -2.705 0.006 0.506 -1.141 -1.746 -0.669 RESID 104 (T): 1.129 -0.451 -1.038 0.395 -0.750 -0.647 RESID 105 (V): 2.869 -0.045 0.988 -0.546 -1.585 -0.035 RESID 106 (Y): -2.278 0.064 0.750 0.326 -0.795 -0.569 RESID 107 (C): -4.177 0.632 1.013 -0.415 -0.145 -0.308 RESID 108 (V): -1.404 0.370 2.459 -0.133 -0.894 -0.399 RESID 109 (R): -1.138 -0.664 2.127 1.893 -2.377 -0.079 RESID 110 (R): -1.926 -0.118 0.256 0.206 -0.722 0.068 RESID 111 (D): -2.135 -0.295 0.849 -0.685 -0.603 -0.834 RESID 112 (L): -4.444 -0.387 0.715 1.137 -1.322 0.362 RESID 113 (S): 4.093 -0.265 -1.445 1.174 0.100 0.116 RESID 114 (E): -1.927 0.972 1.345 -2.412 2.840 0.543 RESID 115 (V): -2.537 -0.133 -0.556 -0.390 -0.594 0.036 RESID 116 (T): -0.359 0.040 0.211 0.199 0.801 0.072 RESID 117 (F): -1.141 -0.123 -0.189 -0.820 -0.863 -0.257 RESID 118 (S): -0.544 0.032 0.276 -1.252 -1.359 0.116 RESID 119 (L): 0.502 -0.124 -0.359 -0.565 0.517 -0.209 RESID 120 (Q): -0.199 -0.210 0.987 -0.406 -1.041 -0.028 RESID 121 (V): -1.859 0.103 0.109 -1.133 -0.376 -0.142 RESID 122 (D): 0.661 -0.408 -0.814 -0.925 -1.527 -1.940 RESID 123 (A): 0.112 -0.318 -1.259 -0.173 -0.312 -0.183 RESID 124 (D): -3.643 -0.085 1.607 0.793 -0.616 0.155 RESID 125 (F): 0.116 0.045 1.585 -1.999 -1.773 0.291 RESID 126 (E): -5.023 -0.138 1.737 -0.598 0.420 0.241 RESID 127 (L): -1.207 -0.139 1.254 0.230 0.913 -0.275 RESID 128 (H): -2.593 -0.131 0.327 -0.602 0.254 0.732 RESID 129 (N): 1.683 -0.207 0.144 -0.525 0.647 -1.412 RESID 130 (F): -1.279 -0.322 0.441 -0.334 0.394 -0.963 RESID 131 (R): 0.596 -0.488 0.624 1.307 0.637 0.121 RESID 132 (A): -1.542 -0.049 1.438 0.476 -0.935 -0.058 RESID 133 (L): 0.355 -0.072 1.599 -0.450 0.108 -0.606 RESID 134 (C): 0.340 -0.462 1.600 2.836 -0.597 -0.345 RESID 135 (E): -0.263 -0.201 0.619 -0.116 -0.282 -0.081 RESID 136 (L): -0.152 -0.114 0.444 -0.362 -0.488 -0.260 RESID 137 (E): -2.837 -0.111 -0.326 -1.070 0.211 -0.193 RESID 138 (S): -2.517 -0.251 -0.055 -0.018 1.431 -0.332 RESID 139 (G): 1.023 ----- 0.423 -0.208 ----- -0.233 RESID 140 (I): 8.503 -0.494 ----- 0.709 -0.918 0.623 RESID 141 (P): ----- -0.609 1.780 0.174 0.433 ----- RESID 142 (A): 0.408 -0.042 1.017 -0.761 -0.116 -0.070 RESID 143 (A): -1.723 0.006 0.163 -0.079 0.059 0.011 RESID 144 (E): -2.885 -0.080 0.603 -0.971 0.622 -0.132 RESID 145 (S): 0.532 -0.289 1.016 1.028 -1.136 -0.165 RESID 146 (Q): 2.185 -0.314 0.390 0.108 -1.865 0.256 RESID 147 (I): 0.571 0.151 1.054 -0.054 -1.610 0.194 RESID 148 (V): -0.121 -0.407 0.583 0.554 0.076 0.623 RESID 149 (Y): -0.362 0.038 0.200 -1.049 -0.400 -0.565 RESID 150 (A): 2.270 -0.189 0.476 -0.221 -1.686 -0.407 RESID 151 (E): -6.276 -0.445 -0.205 -0.249 -0.885 -0.469 RESID 152 (R): 3.220 -0.005 ----- -0.543 -0.182 0.126 RESID 153 (P): ----- 0.051 0.809 -0.891 -1.151 ----- RESID 154 (L): 2.199 -0.235 0.542 -1.150 -2.619 0.386 RESID 155 (T): -0.713 -0.159 -0.658 -0.344 -0.402 -0.601 RESID 156 (D): -2.091 0.047 ----- -0.535 -0.631 -0.439 RESID 157 (N): ----- 0.069 -0.446 -0.130 0.138 ----- RESID 158 (H): -0.514 0.310 -1.282 -2.144 -0.810 0.955 RESID 159 (R): 0.143 -0.071 0.061 -1.259 0.541 -0.430 RESID 160 (S): 1.330 0.238 -0.265 -2.437 1.094 -0.041 RESID 161 (L): -3.959 -0.181 1.634 -0.109 -1.530 -0.296 RESID 162 (A): -0.707 0.014 2.470 -0.253 -0.188 0.429 RESID 163 (S): 1.661 -0.139 2.161 0.290 -1.059 0.501 RESID 164 (Y): 3.232 -0.097 -0.476 1.990 -0.183 -0.017 RESID 165 (G): -1.579 ----- -0.925 -0.521 ----- 0.115 RESID 166 (L): -3.031 -0.126 -0.475 1.352 2.310 -1.245 RESID 167 (K): -2.081 0.116 -1.260 -1.542 2.250 0.824 RESID 168 (D): -4.531 -0.243 0.016 -0.011 1.696 -0.202 RESID 169 (G): 0.197 ----- 0.756 0.102 ----- 0.191 RESID 170 (D): 0.712 -0.172 -0.724 0.809 -0.274 -0.133 RESID 171 (V): -3.556 0.008 0.839 -0.918 -0.064 -0.285 RESID 172 (V): 1.481 -0.461 -0.726 0.494 -0.214 -0.092 RESID 173 (I): 2.700 0.137 0.065 -0.889 -0.199 -0.370 RESID 174 (L): 0.267 0.185 0.431 -0.399 0.439 -0.250 RESID 175 (R): -1.146 -0.151 -0.121 -0.453 0.241 -0.199 DATA CS_STAT_INFO N RMS: 2.481 ppm Count: 77 Average Difference: 0.390 +/- 2.466 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 84 Average Difference: 0.093 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 1.039 ppm Count: 78 Average Difference: -0.467 +/- 0.934 ppm DATA CS_STAT_INFO CA RMS: 0.941 ppm Count: 81 Average Difference: 0.227 +/- 0.919 ppm DATA CS_STAT_INFO CB RMS: 1.072 ppm Count: 77 Average Difference: 0.277 +/- 1.042 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 77 Average Difference: 0.135 +/- 0.480 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 174.732 0.746 RESID 95 (H): CA 56.175 56.175 55.116 1.059 RESID 95 (H): CB 30.684 30.684 33.511 -2.827 RESID 96 (I): N 123.708 123.708 122.470 1.238 RESID 96 (I): HA 3.996 3.996 4.090 -0.094 RESID 96 (I): C 176.138 176.138 175.644 0.494 RESID 96 (I): CA 60.581 60.581 62.352 -1.772 RESID 96 (I): CB 38.432 38.432 37.479 0.953 RESID 96 (I): H 8.059 8.059 7.704 0.355 RESID 97 (E): N 125.458 125.458 128.018 -2.560 RESID 97 (E): HA 4.513 4.513 4.583 -0.070 RESID 97 (E): C 177.116 177.116 175.638 1.478 RESID 97 (E): CA 56.439 56.439 55.003 1.436 RESID 97 (E): CB 30.017 30.017 32.164 -2.147 RESID 97 (E): H 8.444 8.444 8.673 -0.229 RESID 98 (G): N 110.618 110.618 108.784 1.834 RESID 98 (G): C 174.104 174.104 173.604 0.500 RESID 98 (G): CA 45.110 45.110 44.616 0.494 RESID 98 (G): H 8.382 8.382 8.467 -0.085 RESID 99 (R): N 120.507 120.507 121.624 -1.117 RESID 99 (R): HA 4.202 4.202 4.498 -0.296 RESID 99 (R): C 175.895 175.895 174.192 1.703 RESID 99 (R): CA 55.354 55.354 55.570 -0.216 RESID 99 (R): CB 30.396 30.396 31.440 -1.044 RESID 99 (R): H 8.133 8.133 8.049 0.084 RESID 100 (H): N 119.799 119.799 120.573 -0.774 RESID 100 (H): HA 4.867 4.867 5.493 -0.626 RESID 100 (H): C 174.942 174.942 174.653 0.289 RESID 100 (H): CA 55.327 55.327 54.256 1.071 RESID 100 (H): CB 31.634 31.634 32.675 -1.041 RESID 100 (H): H 7.957 7.957 7.941 0.016 RESID 101 (M): N 119.170 119.170 115.882 3.288 RESID 101 (M): HA 4.538 4.538 4.939 -0.401 RESID 101 (M): C 172.869 172.869 173.632 -0.763 RESID 101 (M): CA 54.364 54.364 54.600 -0.236 RESID 101 (M): CB 35.740 35.740 36.908 -1.168 RESID 101 (M): H 8.809 8.809 9.460 -0.651 RESID 102 (L): N 125.664 125.664 122.057 3.607 RESID 102 (L): HA 4.917 4.917 5.206 -0.289 RESID 102 (L): C 176.723 176.723 174.559 2.164 RESID 102 (L): CA 53.679 53.679 53.523 0.156 RESID 102 (L): CB 42.939 42.939 45.151 -2.212 RESID 102 (L): H 9.121 9.121 9.324 -0.203 RESID 103 (L): N 125.678 125.678 126.378 -0.700 RESID 103 (L): HA 4.978 4.978 4.948 0.030 RESID 103 (L): C 176.426 176.426 175.817 0.609 RESID 103 (L): CA 52.540 52.540 53.483 -0.943 RESID 103 (L): CB 44.909 44.909 46.442 -1.533 RESID 103 (L): H 8.747 8.747 9.404 -0.657 RESID 104 (T): N 119.440 119.440 118.784 0.656 RESID 104 (T): HA 4.417 4.417 4.883 -0.466 RESID 104 (T): C 171.950 171.950 173.559 -1.609 RESID 104 (T): CA 62.365 62.365 62.124 0.241 RESID 104 (T): CB 69.608 69.608 69.761 -0.153 RESID 104 (T): H 8.416 8.416 9.007 -0.591 RESID 105 (V): N 127.426 127.426 125.675 1.751 RESID 105 (V): HA 4.559 4.559 4.732 -0.173 RESID 105 (V): C 174.685 174.685 173.473 1.212 RESID 105 (V): CA 60.031 60.031 60.816 -0.785 RESID 105 (V): CB 31.897 31.897 34.363 -2.466 RESID 105 (V): H 8.956 8.956 9.008 -0.052 RESID 106 (Y): N 127.513 127.513 128.996 -1.483 RESID 106 (Y): HA 4.801 4.801 4.944 -0.143 RESID 106 (Y): C 174.460 174.460 173.998 0.462 RESID 106 (Y): CA 55.620 55.620 56.109 -0.489 RESID 106 (Y): CB 38.878 38.878 40.528 -1.650 RESID 106 (Y): H 8.693 8.693 9.285 -0.592 RESID 107 (C): N 124.214 124.214 127.463 -3.249 RESID 107 (C): HA 5.482 5.482 4.941 0.541 RESID 107 (C): C 174.009 174.009 173.689 0.320 RESID 107 (C): CA 56.129 56.129 58.053 -1.924 RESID 107 (C): CB 28.919 28.919 28.858 0.061 RESID 107 (C): H 8.931 8.931 9.025 -0.094 RESID 108 (V): N 127.025 127.025 125.253 1.772 RESID 108 (V): HA 4.487 4.487 4.452 0.035 RESID 108 (V): C 176.608 176.608 174.486 2.122 RESID 108 (V): CA 61.041 61.041 61.337 -0.296 RESID 108 (V): CB 33.145 33.145 33.450 -0.305 RESID 108 (V): H 8.619 8.619 9.215 -0.596 RESID 109 (R): N 124.574 124.574 125.615 -1.041 RESID 109 (R): HA 4.353 4.353 5.089 -0.736 RESID 109 (R): C 178.919 178.919 177.147 1.772 RESID 109 (R): CA 56.248 56.248 54.269 1.979 RESID 109 (R): CB 31.000 31.000 33.513 -2.513 RESID 109 (R): H 8.626 8.626 8.847 -0.221 RESID 110 (R): N 121.981 121.981 124.295 -2.314 RESID 110 (R): HA 3.975 3.975 4.100 -0.125 RESID 110 (R): C 176.883 176.883 176.822 0.061 RESID 110 (R): CA 58.415 58.415 58.768 -0.353 RESID 110 (R): CB 29.350 29.350 30.277 -0.927 RESID 110 (R): H 8.600 8.600 8.910 -0.310 RESID 111 (D): N 115.829 115.829 118.061 -2.232 RESID 111 (D): HA 4.328 4.328 4.666 -0.338 RESID 111 (D): C 176.670 176.670 175.677 0.993 RESID 111 (D): CA 53.132 53.132 53.236 -0.103 RESID 111 (D): CB 39.193 39.193 40.012 -0.819 RESID 111 (D): H 7.618 7.618 8.280 -0.662 RESID 112 (L): N 113.260 113.260 118.154 -4.894 RESID 112 (L): HA 3.784 3.784 4.203 -0.419 RESID 112 (L): C 177.162 177.162 176.297 0.865 RESID 112 (L): CA 56.737 56.737 55.813 0.924 RESID 112 (L): CB 38.223 38.223 39.527 -1.304 RESID 112 (L): H 8.031 8.031 7.700 0.331 RESID 113 (S): N 116.989 116.989 113.731 3.258 RESID 113 (S): HA 4.267 4.267 4.530 -0.263 RESID 113 (S): C 173.074 173.074 174.870 -1.796 RESID 113 (S): CA 58.927 58.927 58.102 0.825 RESID 113 (S): CB 63.590 63.590 63.280 0.310 RESID 113 (S): H 8.226 8.226 8.061 0.165 RESID 114 (E): N 118.423 118.423 121.277 -2.854 RESID 114 (E): HA 5.445 5.445 4.594 0.851 RESID 114 (E): C 176.914 176.914 174.636 2.278 RESID 114 (E): CA 54.456 54.456 55.727 -1.270 RESID 114 (E): CB 33.419 33.419 30.865 2.554 RESID 114 (E): H 8.278 8.278 7.731 0.547 RESID 115 (V): N 120.536 120.536 121.222 -0.686 RESID 115 (V): HA 4.476 4.476 4.410 0.066 RESID 115 (V): C 173.316 173.316 173.403 -0.087 RESID 115 (V): CA 60.669 60.669 60.635 0.034 RESID 115 (V): CB 35.186 35.186 34.525 0.661 RESID 115 (V): H 8.591 8.591 8.463 0.128 RESID 116 (T): N 120.039 120.039 120.069 -0.030 RESID 116 (T): HA 5.472 5.472 5.037 0.435 RESID 116 (T): C 173.805 173.805 173.231 0.574 RESID 116 (T): CA 59.714 59.714 60.192 -0.478 RESID 116 (T): CB 70.772 70.772 69.993 0.779 RESID 116 (T): H 8.286 8.286 7.921 0.364 RESID 117 (F): N 121.867 121.867 122.418 -0.551 RESID 117 (F): HA 4.894 4.894 4.980 -0.086 RESID 117 (F): C 172.895 172.895 173.070 -0.175 RESID 117 (F): CA 55.477 55.477 56.418 -0.941 RESID 117 (F): CB 40.117 40.117 41.124 -1.007 RESID 117 (F): H 8.370 8.370 8.458 -0.088 RESID 118 (S): N 114.737 114.737 116.232 -1.495 RESID 118 (S): HA 5.466 5.466 5.422 0.044 RESID 118 (S): C 173.624 173.624 173.191 0.433 RESID 118 (S): CA 56.619 56.619 57.735 -1.116 RESID 118 (S): CB 65.014 65.014 65.472 -0.458 RESID 118 (S): H 8.637 8.637 8.609 0.028 RESID 119 (L): N 123.080 123.080 123.048 0.032 RESID 119 (L): HA 4.697 4.697 4.820 -0.123 RESID 119 (L): C 174.640 174.640 174.951 -0.311 RESID 119 (L): CA 53.535 53.535 54.020 -0.485 RESID 119 (L): CB 46.771 46.771 45.684 1.087 RESID 119 (L): H 9.007 9.007 9.079 -0.072 RESID 120 (Q): N 123.739 123.739 122.759 0.980 RESID 120 (Q): HA 5.006 5.006 5.259 -0.253 RESID 120 (Q): C 175.709 175.709 174.582 1.127 RESID 120 (Q): CA 54.483 54.483 54.746 -0.263 RESID 120 (Q): CB 29.297 29.297 30.153 -0.856 RESID 120 (Q): H 8.479 8.479 8.330 0.149 RESID 121 (V): N 118.873 118.873 119.018 -0.145 RESID 121 (V): HA 4.382 4.382 4.129 0.253 RESID 121 (V): C 173.572 173.572 173.806 -0.234 RESID 121 (V): CA 58.134 58.134 58.649 -0.515 RESID 121 (V): CB 35.283 35.283 35.398 -0.115 RESID 121 (V): H 8.846 8.846 8.920 -0.074 RESID 122 (D): N 121.269 121.269 121.029 0.240 RESID 122 (D): HA 4.466 4.466 4.887 -0.421 RESID 122 (D): C 176.911 176.911 177.647 -0.736 RESID 122 (D): CA 52.878 52.878 56.034 -3.156 RESID 122 (D): CB 41.943 41.943 42.805 -0.862 RESID 122 (D): H 6.289 6.289 8.271 -1.982 RESID 123 (A): N 126.066 126.066 122.796 3.270 RESID 123 (A): HA 3.777 3.777 4.043 -0.266 RESID 123 (A): C 177.018 177.018 177.741 -0.723 RESID 123 (A): CA 54.607 54.607 55.050 -0.443 RESID 123 (A): CB 18.923 18.923 19.174 -0.251 RESID 123 (A): H 8.468 8.468 8.223 0.245 RESID 124 (D): N 112.700 112.700 114.984 -2.284 RESID 124 (D): HA 4.662 4.662 4.714 -0.052 RESID 124 (D): C 177.275 177.275 175.893 1.382 RESID 124 (D): CA 53.813 53.813 52.526 1.287 RESID 124 (D): CB 40.198 40.198 40.855 -0.657 RESID 124 (D): H 8.342 8.342 8.401 -0.059 RESID 125 (F): N 121.605 121.605 121.493 0.112 RESID 125 (F): HA 4.511 4.511 4.400 0.111 RESID 125 (F): C 176.641 176.641 175.071 1.570 RESID 125 (F): CA 56.208 56.208 58.602 -2.394 RESID 125 (F): CB 38.709 38.709 40.662 -1.953 RESID 125 (F): H 7.806 7.806 7.522 0.284 RESID 126 (E): N 120.745 120.745 125.678 -4.933 RESID 126 (E): HA 4.217 4.217 4.329 -0.112 RESID 126 (E): C 179.341 179.341 177.245 2.096 RESID 126 (E): CA 55.994 55.994 56.334 -0.340 RESID 126 (E): CB 30.893 30.893 29.880 1.013 RESID 126 (E): H 8.452 8.452 8.219 0.233 RESID 127 (L): N 123.653 123.653 126.730 -3.077 RESID 127 (L): HA 4.004 4.004 4.165 -0.161 RESID 127 (L): C 179.438 179.438 177.850 1.588 RESID 127 (L): CA 58.474 58.474 58.092 0.382 RESID 127 (L): CB 43.065 43.065 41.715 1.350 RESID 127 (L): H 8.395 8.395 8.196 0.199 RESID 128 (H): N 116.073 116.073 118.984 -2.911 RESID 128 (H): HA 4.001 4.001 4.127 -0.126 RESID 128 (H): C 177.697 177.697 176.870 0.827 RESID 128 (H): CA 59.863 59.863 60.570 -0.707 RESID 128 (H): CB 29.995 29.995 30.045 -0.050 RESID 128 (H): H 8.911 8.911 8.376 0.535 RESID 129 (N): N 118.835 118.835 117.214 1.621 RESID 129 (N): HA 4.298 4.298 4.526 -0.228 RESID 129 (N): C 177.857 177.857 177.685 0.172 RESID 129 (N): CA 55.210 55.210 55.249 -0.039 RESID 129 (N): CB 38.223 38.223 37.775 0.448 RESID 129 (N): H 6.621 6.621 7.657 -1.036 RESID 130 (F): N 121.265 121.265 122.693 -1.428 RESID 130 (F): HA 4.265 4.265 4.452 -0.187 RESID 130 (F): C 177.165 177.165 176.961 0.204 RESID 130 (F): CA 61.025 61.025 61.619 -0.594 RESID 130 (F): CB 39.731 39.731 39.323 0.408 RESID 130 (F): H 7.787 7.787 8.695 -0.908 RESID 131 (R): N 119.461 119.461 119.467 -0.006 RESID 131 (R): HA 3.468 3.468 3.826 -0.358 RESID 131 (R): C 178.925 178.925 178.993 -0.068 RESID 131 (R): CA 59.998 59.998 59.426 0.572 RESID 131 (R): CB 30.125 30.125 29.903 0.222 RESID 131 (R): H 8.896 8.896 8.241 0.655 RESID 132 (A): N 121.581 121.581 123.570 -1.989 RESID 132 (A): HA 4.075 4.075 4.268 -0.193 RESID 132 (A): C 180.711 180.711 179.555 1.156 RESID 132 (A): CA 54.921 54.921 54.737 0.184 RESID 132 (A): CB 17.632 17.632 18.486 -0.854 RESID 132 (A): H 7.396 7.396 7.505 -0.109 RESID 133 (L): N 119.857 119.857 119.707 0.150 RESID 133 (L): HA 4.048 4.048 4.090 -0.042 RESID 133 (L): C 179.789 179.789 178.658 1.131 RESID 133 (L): CA 57.419 57.419 58.476 -1.057 RESID 133 (L): CB 42.038 42.038 41.729 0.309 RESID 133 (L): H 7.583 7.583 8.374 -0.791 RESID 134 (C): N 115.570 115.570 117.596 -2.026 RESID 134 (C): HA 3.823 3.823 4.150 -0.327 RESID 134 (C): C 178.409 178.409 176.667 1.742 RESID 134 (C): CA 64.044 64.044 61.491 2.553 RESID 134 (C): CB 26.908 26.908 26.030 0.878 RESID 134 (C): H 7.861 7.861 8.253 -0.392 RESID 135 (E): N 124.038 124.038 122.582 1.456 RESID 135 (E): HA 3.934 3.934 3.989 -0.055 RESID 135 (E): C 178.661 178.661 178.685 -0.024 RESID 135 (E): CA 58.914 58.914 59.561 -0.647 RESID 135 (E): CB 29.255 29.255 29.578 -0.323 RESID 135 (E): H 7.791 7.791 7.941 -0.150 RESID 136 (L): N 120.552 120.552 120.080 0.472 RESID 136 (L): HA 3.857 3.857 4.035 -0.178 RESID 136 (L): C 179.347 179.347 178.806 0.541 RESID 136 (L): CA 57.596 57.596 57.901 -0.305 RESID 136 (L): CB 41.456 41.456 42.008 -0.552 RESID 136 (L): H 7.440 7.440 8.040 -0.600 RESID 137 (E): N 114.580 114.580 118.334 -3.754 RESID 137 (E): HA 3.811 3.811 3.862 -0.051 RESID 137 (E): C 177.943 177.943 178.124 -0.181 RESID 137 (E): CA 56.935 56.935 58.338 -1.403 RESID 137 (E): CB 29.097 29.097 29.043 0.054 RESID 137 (E): H 7.363 7.363 8.124 -0.761 RESID 138 (S): N 110.577 110.577 113.252 -2.675 RESID 138 (S): HA 4.103 4.103 4.382 -0.279 RESID 138 (S): C 175.808 175.808 175.099 0.709 RESID 138 (S): CA 59.314 59.314 59.045 0.269 RESID 138 (S): CB 66.341 66.341 64.133 2.208 RESID 138 (S): H 7.731 7.731 7.636 0.095 RESID 139 (G): N 112.370 112.370 109.667 2.703 RESID 139 (G): C 174.111 174.111 174.045 0.066 RESID 139 (G): CA 45.527 45.527 45.431 0.096 RESID 139 (G): H 7.997 7.997 7.790 0.207 RESID 140 (I): N 123.665 123.665 115.878 7.787 RESID 140 (I): HA 4.147 4.147 4.704 -0.557 RESID 140 (I): CA 58.157 58.157 57.525 0.632 RESID 140 (I): CB 38.769 38.769 39.514 -0.745 RESID 140 (I): H 8.039 8.039 7.487 0.552 RESID 141 (P): HA 4.039 4.039 4.523 -0.484 RESID 141 (P): C 178.482 178.482 177.214 1.268 RESID 141 (P): CA 62.804 62.804 62.292 0.512 RESID 141 (P): CB 31.975 31.975 32.203 -0.228 RESID 142 (A): N 128.827 128.827 128.341 0.486 RESID 142 (A): HA 4.058 4.058 4.018 0.040 RESID 142 (A): C 180.067 180.067 179.322 0.745 RESID 142 (A): CA 53.983 53.983 54.954 -0.971 RESID 142 (A): CB 18.781 18.781 18.657 0.124 RESID 142 (A): H 9.166 9.166 8.635 0.531 RESID 143 (A): N 118.038 118.038 119.815 -1.777 RESID 143 (A): HA 4.079 4.079 4.083 -0.004 RESID 143 (A): C 178.775 178.775 178.418 0.357 RESID 143 (A): CA 54.036 54.036 54.091 -0.055 RESID 143 (A): CB 18.655 18.655 18.480 0.175 RESID 143 (A): H 8.494 8.494 8.507 -0.013 RESID 144 (E): N 114.118 114.118 116.820 -2.702 RESID 144 (E): HA 4.397 4.397 4.576 -0.179 RESID 144 (E): C 176.061 176.061 175.262 0.799 RESID 144 (E): CA 54.972 54.972 55.483 -0.511 RESID 144 (E): CB 30.716 30.716 30.163 0.553 RESID 144 (E): H 7.722 7.722 7.935 -0.213 RESID 145 (S): N 113.079 113.079 114.347 -1.268 RESID 145 (S): HA 4.591 4.591 5.444 -0.853 RESID 145 (S): C 173.880 173.880 173.679 0.201 RESID 145 (S): CA 57.641 57.641 56.411 1.230 RESID 145 (S): CB 64.948 64.948 66.062 -1.114 RESID 145 (S): H 7.335 7.335 7.675 -0.340 RESID 146 (Q): N 121.084 121.084 118.943 2.141 RESID 146 (Q): HA 4.507 4.507 4.866 -0.359 RESID 146 (Q): C 174.580 174.580 173.946 0.634 RESID 146 (Q): CA 54.282 54.282 54.346 -0.064 RESID 146 (Q): CB 31.119 31.119 33.113 -1.994 RESID 146 (Q): H 8.729 8.729 8.859 -0.130 RESID 147 (I): N 125.168 125.168 124.364 0.804 RESID 147 (I): HA 4.896 4.896 4.697 0.199 RESID 147 (I): C 175.032 175.032 173.782 1.250 RESID 147 (I): CA 59.471 59.471 59.444 0.028 RESID 147 (I): CB 38.420 38.420 40.571 -2.151 RESID 147 (I): H 8.883 8.883 8.592 0.291 RESID 148 (V): N 128.681 128.681 128.768 -0.087 RESID 148 (V): HA 4.450 4.450 4.773 -0.323 RESID 148 (V): C 174.563 174.563 173.565 0.998 RESID 148 (V): CA 60.788 60.788 61.078 -0.290 RESID 148 (V): CB 34.290 34.290 35.384 -1.094 RESID 148 (V): H 9.540 9.540 9.119 0.421 RESID 149 (Y): N 126.782 126.782 127.078 -0.296 RESID 149 (Y): HA 4.954 4.954 5.016 -0.062 RESID 149 (Y): C 174.821 174.821 174.815 0.006 RESID 149 (Y): CA 55.326 55.326 56.042 -0.716 RESID 149 (Y): CB 41.734 41.734 42.269 -0.535 RESID 149 (Y): H 8.531 8.531 9.183 -0.652 RESID 150 (A): N 133.938 133.938 130.400 3.538 RESID 150 (A): HA 3.566 3.566 3.588 -0.022 RESID 150 (A): C 176.721 176.721 176.192 0.529 RESID 150 (A): CA 52.615 52.615 52.580 0.035 RESID 150 (A): CB 15.629 15.629 16.935 -1.306 RESID 150 (A): H 8.859 8.859 9.067 -0.208 RESID 151 (E): N 106.551 106.551 112.540 -5.989 RESID 151 (E): HA 3.427 3.427 3.762 -0.335 RESID 151 (E): C 175.774 175.774 176.134 -0.360 RESID 151 (E): CA 57.574 57.574 57.933 -0.359 RESID 151 (E): CB 27.549 27.549 28.321 -0.772 RESID 151 (E): H 8.234 8.234 8.813 -0.579 RESID 152 (R): N 122.088 122.088 119.247 2.841 RESID 152 (R): HA 4.861 4.861 4.833 0.028 RESID 152 (R): CA 52.541 52.541 53.114 -0.573 RESID 152 (R): CB 31.736 31.736 31.822 -0.086 RESID 152 (R): H 7.940 7.940 7.732 0.208 RESID 153 (P): HA 4.828 4.828 4.701 0.127 RESID 153 (P): C 177.060 177.060 176.871 0.189 RESID 153 (P): CA 61.661 61.661 62.599 -0.938 RESID 153 (P): CB 31.416 31.416 32.583 -1.167 RESID 154 (L): N 125.156 125.156 125.686 -0.530 RESID 154 (L): HA 4.281 4.281 4.519 -0.238 RESID 154 (L): C 177.761 177.761 177.460 0.301 RESID 154 (L): CA 53.544 53.544 53.756 -0.212 RESID 154 (L): CB 39.677 39.677 39.567 0.110 RESID 154 (L): H 8.886 8.886 8.666 0.220 RESID 155 (T): N 111.734 111.734 115.117 -3.383 RESID 155 (T): HA 4.334 4.334 4.206 0.128 RESID 155 (T): C 174.355 174.355 175.033 -0.678 RESID 155 (T): CA 61.826 61.826 64.307 -2.481 RESID 155 (T): CB 69.814 69.814 69.072 0.742 RESID 155 (T): H 8.000 8.000 7.634 0.366 RESID 156 (D): N 121.645 121.645 122.840 -1.195 RESID 156 (D): HA 4.881 4.881 4.585 0.296 RESID 156 (D): CA 52.666 52.666 54.795 -2.129 RESID 156 (D): CB 40.535 40.535 41.906 -1.371 RESID 156 (D): H 7.662 7.662 8.422 -0.760 RESID 157 (N): HA 4.585 4.585 4.646 -0.061 RESID 157 (N): C 176.048 176.048 175.810 0.238 RESID 157 (N): CA 54.889 54.889 53.593 1.296 RESID 157 (N): CB 38.879 38.879 39.148 -0.269 RESID 158 (H): N 116.116 116.116 117.704 -1.588 RESID 158 (H): HA 4.910 4.910 4.600 0.310 RESID 158 (H): C 174.432 174.432 175.563 -1.131 RESID 158 (H): CA 55.464 55.464 56.758 -1.294 RESID 158 (H): CB 28.919 28.919 29.651 -0.732 RESID 158 (H): H 8.422 8.422 8.176 0.246 RESID 159 (R): N 120.591 120.591 117.954 2.637 RESID 159 (R): HA 4.292 4.292 4.635 -0.343 RESID 159 (R): C 176.068 176.068 174.732 1.336 RESID 159 (R): CA 54.829 54.829 53.943 0.886 RESID 159 (R): CB 31.660 31.660 34.260 -2.600 RESID 159 (R): H 7.092 7.092 7.645 -0.553 RESID 160 (S): N 118.074 118.074 115.569 2.505 RESID 160 (S): HA 4.947 4.947 5.012 -0.065 RESID 160 (S): C 176.459 176.459 175.823 0.636 RESID 160 (S): CA 56.232 56.232 57.948 -1.716 RESID 160 (S): CB 65.085 65.085 64.195 0.890 RESID 160 (S): H 8.658 8.658 8.529 0.129 RESID 161 (L): N 119.816 119.816 122.314 -2.498 RESID 161 (L): HA 3.948 3.948 4.122 -0.174 RESID 161 (L): C 180.140 180.140 178.954 1.186 RESID 161 (L): CA 58.003 58.003 57.834 0.168 RESID 161 (L): CB 39.545 39.545 40.541 -0.996 RESID 161 (L): H 8.404 8.404 8.363 0.041 RESID 162 (A): N 119.775 119.775 120.467 -0.692 RESID 162 (A): HA 4.034 4.034 4.015 0.019 RESID 162 (A): C 182.331 182.331 180.285 2.046 RESID 162 (A): CA 54.506 54.506 55.149 -0.643 RESID 162 (A): CB 17.924 17.924 17.978 -0.054 RESID 162 (A): H 8.637 8.637 7.982 0.655 RESID 163 (S): N 116.587 116.587 114.027 2.560 RESID 163 (S): HA 4.076 4.076 4.250 -0.174 RESID 163 (S): C 177.404 177.404 175.533 1.871 RESID 163 (S): CA 60.665 60.665 60.247 0.418 RESID 163 (S): CB 62.215 62.215 62.798 -0.584 RESID 163 (S): H 8.140 8.140 7.621 0.519 RESID 164 (Y): N 120.891 120.891 119.274 1.617 RESID 164 (Y): HA 4.465 4.465 4.487 -0.022 RESID 164 (Y): C 175.911 175.911 175.669 0.242 RESID 164 (Y): CA 59.970 59.970 58.062 1.908 RESID 164 (Y): CB 39.150 39.150 38.902 0.248 RESID 164 (Y): H 7.635 7.635 7.573 0.062 RESID 165 (G): N 106.365 106.365 106.634 -0.269 RESID 165 (G): C 173.834 173.834 174.774 -0.940 RESID 165 (G): CA 44.773 44.773 45.177 -0.404 RESID 165 (G): H 7.868 7.868 7.621 0.247 RESID 166 (L): N 119.882 119.882 122.372 -2.490 RESID 166 (L): HA 3.905 3.905 3.927 -0.022 RESID 166 (L): C 175.688 175.688 176.478 -0.790 RESID 166 (L): CA 55.780 55.780 54.650 1.130 RESID 166 (L): CB 42.281 42.281 39.618 2.663 RESID 166 (L): H 6.595 6.595 7.805 -1.210 RESID 167 (K): N 119.566 119.566 122.309 -2.743 RESID 167 (K): HA 4.447 4.447 4.200 0.247 RESID 167 (K): C 174.800 174.800 176.240 -1.440 RESID 167 (K): CA 53.843 53.843 55.514 -1.671 RESID 167 (K): CB 35.493 35.493 33.522 1.971 RESID 167 (K): H 8.570 8.570 7.810 0.760 RESID 168 (D): N 116.485 116.485 123.134 -6.649 RESID 168 (D): HA 4.140 4.140 4.359 -0.219 RESID 168 (D): C 177.544 177.544 177.593 -0.049 RESID 168 (D): CA 56.207 56.207 56.270 -0.063 RESID 168 (D): CB 42.007 42.007 40.642 1.365 RESID 168 (D): H 8.054 8.054 8.530 -0.476 RESID 169 (G): N 114.942 114.942 116.426 -1.484 RESID 169 (G): C 175.186 175.186 174.242 0.944 RESID 169 (G): CA 44.889 44.889 44.763 0.126 RESID 169 (G): H 9.146 9.146 9.043 0.103 RESID 170 (D): N 122.110 122.110 121.509 0.601 RESID 170 (D): HA 4.731 4.731 4.889 -0.158 RESID 170 (D): C 174.550 174.550 175.084 -0.534 RESID 170 (D): CA 54.913 54.913 54.343 0.570 RESID 170 (D): CB 42.308 42.308 43.244 -0.936 RESID 170 (D): H 8.001 8.001 8.139 -0.138 RESID 171 (V): N 117.379 117.379 120.683 -3.304 RESID 171 (V): HA 5.072 5.072 4.867 0.205 RESID 171 (V): C 176.316 176.316 175.347 0.969 RESID 171 (V): CA 59.735 59.735 61.376 -1.641 RESID 171 (V): CB 34.001 34.001 33.659 0.342 RESID 171 (V): H 7.962 7.962 8.422 -0.460 RESID 172 (V): N 122.434 122.434 125.680 -3.246 RESID 172 (V): HA 4.660 4.660 4.596 0.064 RESID 172 (V): C 173.454 173.454 174.820 -1.366 RESID 172 (V): CA 59.462 59.462 60.940 -1.478 RESID 172 (V): CB 34.809 34.809 34.301 0.508 RESID 172 (V): H 8.931 8.931 9.079 -0.148 RESID 173 (I): N 124.245 124.245 125.829 -1.584 RESID 173 (I): HA 5.041 5.041 4.941 0.100 RESID 173 (I): C 174.643 174.643 174.461 0.182 RESID 173 (I): CA 59.098 59.098 59.898 -0.800 RESID 173 (I): CB 39.799 39.799 40.009 -0.210 RESID 173 (I): H 8.647 8.647 9.150 -0.503 RESID 174 (L): N 129.949 129.949 128.124 1.825 RESID 174 (L): HA 5.218 5.218 5.339 -0.121 RESID 174 (L): C 175.100 175.100 174.732 0.368 RESID 174 (L): CA 53.187 53.187 52.874 0.313 RESID 174 (L): CB 45.157 45.157 46.164 -1.007 RESID 174 (L): H 8.906 8.906 9.167 -0.261 RESID 175 (R): N 124.110 124.110 123.264 0.846 RESID 175 (R): HA 5.037 5.037 5.278 -0.241 RESID 175 (R): C 174.849 174.849 174.749 0.100 RESID 175 (R): CA 54.087 54.087 54.777 -0.690 RESID 175 (R): CB 32.882 32.882 33.548 -0.666 RESID 175 (R): H 8.995 8.995 9.163 -0.168 N HA C CA CB H RESID 96 (I): 1.238 -0.094 0.494 -1.772 0.953 0.355 RESID 97 (E): -2.560 -0.070 1.478 1.436 -2.147 -0.229 RESID 98 (G): 1.834 ----- 0.500 0.494 ----- -0.085 RESID 99 (R): -1.117 -0.296 1.703 -0.216 -1.044 0.084 RESID 100 (H): -0.774 -0.626 0.289 1.071 -1.041 0.016 RESID 101 (M): 3.288 -0.401 -0.763 -0.236 -1.168 -0.651 RESID 102 (L): 3.607 -0.289 2.164 0.156 -2.212 -0.203 RESID 103 (L): -0.700 0.030 0.609 -0.943 -1.533 -0.657 RESID 104 (T): 0.656 -0.466 -1.609 0.241 -0.153 -0.591 RESID 105 (V): 1.751 -0.173 1.212 -0.785 -2.466 -0.052 RESID 106 (Y): -1.483 -0.143 0.462 -0.489 -1.650 -0.592 RESID 107 (C): -3.249 0.541 0.320 -1.924 0.061 -0.094 RESID 108 (V): 1.772 0.035 2.122 -0.296 -0.305 -0.596 RESID 109 (R): -1.041 -0.736 1.772 1.979 -2.513 -0.221 RESID 110 (R): -2.314 -0.125 0.061 -0.353 -0.927 -0.310 RESID 111 (D): -2.232 -0.338 0.993 -0.103 -0.819 -0.662 RESID 112 (L): -4.894 -0.419 0.865 0.924 -1.304 0.331 RESID 113 (S): 3.258 -0.263 -1.796 0.825 0.310 0.165 RESID 114 (E): -2.854 0.851 2.278 -1.270 2.554 0.547 RESID 115 (V): -0.686 0.066 -0.087 0.034 0.661 0.128 RESID 116 (T): -0.030 0.435 0.574 -0.478 0.779 0.364 RESID 117 (F): -0.551 -0.086 -0.175 -0.941 -1.007 -0.088 RESID 118 (S): -1.495 0.044 0.433 -1.116 -0.458 0.028 RESID 119 (L): 0.032 -0.123 -0.311 -0.485 1.087 -0.072 RESID 120 (Q): 0.980 -0.253 1.127 -0.263 -0.856 0.149 RESID 121 (V): -0.145 0.253 -0.234 -0.515 -0.115 -0.074 RESID 122 (D): 0.240 -0.421 -0.736 -3.156 -0.862 -1.982 RESID 123 (A): 3.270 -0.266 -0.723 -0.443 -0.251 0.245 RESID 124 (D): -2.284 -0.052 1.382 1.287 -0.657 -0.059 RESID 125 (F): 0.112 0.111 1.570 -2.394 -1.953 0.284 RESID 126 (E): -4.933 -0.112 2.096 -0.340 1.013 0.233 RESID 127 (L): -3.077 -0.161 1.588 0.382 1.350 0.199 RESID 128 (H): -2.911 -0.126 0.827 -0.707 -0.050 0.535 RESID 129 (N): 1.621 -0.228 0.172 -0.039 0.448 -1.036 RESID 130 (F): -1.428 -0.187 0.204 -0.594 0.408 -0.908 RESID 131 (R): -0.006 -0.358 -0.068 0.572 0.222 0.655 RESID 132 (A): -1.989 -0.193 1.156 0.184 -0.854 -0.109 RESID 133 (L): 0.150 -0.042 1.131 -1.057 0.309 -0.791 RESID 134 (C): -2.026 -0.327 1.742 2.553 0.878 -0.392 RESID 135 (E): 1.456 -0.055 -0.024 -0.647 -0.323 -0.150 RESID 136 (L): 0.472 -0.178 0.541 -0.305 -0.552 -0.600 RESID 137 (E): -3.754 -0.051 -0.181 -1.403 0.054 -0.761 RESID 138 (S): -2.675 -0.279 0.709 0.269 2.208 0.095 RESID 139 (G): 2.703 ----- 0.066 0.096 ----- 0.207 RESID 140 (I): 7.787 -0.557 ----- 0.632 -0.745 0.552 RESID 141 (P): ----- -0.484 1.268 0.512 -0.228 ----- RESID 142 (A): 0.486 0.040 0.745 -0.971 0.124 0.531 RESID 143 (A): -1.777 -0.004 0.357 -0.055 0.175 -0.013 RESID 144 (E): -2.702 -0.179 0.799 -0.511 0.553 -0.213 RESID 145 (S): -1.268 -0.853 0.201 1.230 -1.114 -0.340 RESID 146 (Q): 2.141 -0.359 0.634 -0.064 -1.994 -0.130 RESID 147 (I): 0.804 0.199 1.250 0.028 -2.151 0.291 RESID 148 (V): -0.087 -0.323 0.998 -0.290 -1.094 0.421 RESID 149 (Y): -0.296 -0.062 0.006 -0.716 -0.535 -0.652 RESID 150 (A): 3.538 -0.022 0.529 0.035 -1.306 -0.208 RESID 151 (E): -5.989 -0.335 -0.360 -0.359 -0.772 -0.579 RESID 152 (R): 2.841 0.028 ----- -0.573 -0.086 0.208 RESID 153 (P): ----- 0.127 0.189 -0.938 -1.167 ----- RESID 154 (L): -0.530 -0.238 0.301 -0.212 0.110 0.220 RESID 155 (T): -3.383 0.128 -0.678 -2.481 0.742 0.366 RESID 156 (D): -1.195 0.296 ----- -2.129 -1.371 -0.760 RESID 157 (N): ----- -0.061 0.238 1.296 -0.269 ----- RESID 158 (H): -1.588 0.310 -1.131 -1.294 -0.732 0.246 RESID 159 (R): 2.637 -0.343 1.336 0.886 -2.600 -0.553 RESID 160 (S): 2.505 -0.065 0.636 -1.716 0.890 0.129 RESID 161 (L): -2.498 -0.174 1.186 0.168 -0.996 0.041 RESID 162 (A): -0.692 0.019 2.046 -0.643 -0.054 0.655 RESID 163 (S): 2.560 -0.174 1.871 0.418 -0.584 0.519 RESID 164 (Y): 1.617 -0.022 0.242 1.908 0.248 0.062 RESID 165 (G): -0.269 ----- -0.940 -0.404 ----- 0.247 RESID 166 (L): -2.490 -0.022 -0.790 1.130 2.663 -1.210 RESID 167 (K): -2.743 0.247 -1.440 -1.671 1.971 0.760 RESID 168 (D): -6.649 -0.219 -0.049 -0.063 1.365 -0.476 RESID 169 (G): -1.484 ----- 0.944 0.126 ----- 0.103 RESID 170 (D): 0.601 -0.158 -0.534 0.570 -0.936 -0.138 RESID 171 (V): -3.304 0.205 0.969 -1.641 0.342 -0.460 RESID 172 (V): -3.246 0.064 -1.366 -1.478 0.508 -0.148 RESID 173 (I): -1.584 0.100 0.182 -0.800 -0.210 -0.503 RESID 174 (L): 1.825 -0.121 0.368 0.313 -1.007 -0.261 RESID 175 (R): 0.846 -0.241 0.100 -0.690 -0.666 -0.168 DATA CS_STAT_INFO N RMS: 2.510 ppm Count: 77 Average Difference: 0.472 +/- 2.481 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 84 Average Difference: 0.076 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 1.031 ppm Count: 78 Average Difference: -0.472 +/- 0.923 ppm DATA CS_STAT_INFO CA RMS: 1.059 ppm Count: 81 Average Difference: 0.249 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 1.208 ppm Count: 77 Average Difference: 0.359 +/- 1.161 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 77 Average Difference: 0.114 +/- 0.481 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 176.022 -0.544 RESID 95 (H): CA 56.175 56.175 55.416 0.759 RESID 95 (H): CB 30.684 30.684 31.024 -0.340 RESID 96 (I): N 123.708 123.708 120.128 3.580 RESID 96 (I): HA 3.996 3.996 4.087 -0.091 RESID 96 (I): C 176.138 176.138 175.700 0.438 RESID 96 (I): CA 60.581 60.581 61.137 -0.556 RESID 96 (I): CB 38.432 38.432 38.407 0.025 RESID 96 (I): H 8.059 8.059 7.652 0.407 RESID 97 (E): N 125.458 125.458 123.903 1.555 RESID 97 (E): HA 4.513 4.513 4.296 0.217 RESID 97 (E): C 177.116 177.116 177.406 -0.290 RESID 97 (E): CA 56.439 56.439 57.249 -0.810 RESID 97 (E): CB 30.017 30.017 29.953 0.064 RESID 97 (E): H 8.444 8.444 8.457 -0.013 RESID 98 (G): N 110.618 110.618 110.584 0.034 RESID 98 (G): C 174.104 174.104 173.989 0.115 RESID 98 (G): CA 45.110 45.110 45.043 0.067 RESID 98 (G): H 8.382 8.382 8.756 -0.374 RESID 99 (R): N 120.507 120.507 122.192 -1.685 RESID 99 (R): HA 4.202 4.202 4.341 -0.139 RESID 99 (R): C 175.895 175.895 175.225 0.670 RESID 99 (R): CA 55.354 55.354 55.667 -0.313 RESID 99 (R): CB 30.396 30.396 30.814 -0.418 RESID 99 (R): H 8.133 8.133 8.122 0.011 RESID 100 (H): N 119.799 119.799 121.378 -1.579 RESID 100 (H): HA 4.867 4.867 5.296 -0.429 RESID 100 (H): C 174.942 174.942 174.489 0.453 RESID 100 (H): CA 55.327 55.327 54.060 1.267 RESID 100 (H): CB 31.634 31.634 31.743 -0.109 RESID 100 (H): H 7.957 7.957 8.359 -0.402 RESID 101 (M): N 119.170 119.170 115.911 3.259 RESID 101 (M): HA 4.538 4.538 4.700 -0.162 RESID 101 (M): C 172.869 172.869 173.468 -0.599 RESID 101 (M): CA 54.364 54.364 54.334 0.030 RESID 101 (M): CB 35.740 35.740 36.679 -0.939 RESID 101 (M): H 8.809 8.809 9.237 -0.428 RESID 102 (L): N 125.664 125.664 121.768 3.896 RESID 102 (L): HA 4.917 4.917 5.482 -0.565 RESID 102 (L): C 176.723 176.723 174.440 2.283 RESID 102 (L): CA 53.679 53.679 53.750 -0.071 RESID 102 (L): CB 42.939 42.939 45.080 -2.141 RESID 102 (L): H 9.121 9.121 8.420 0.701 RESID 103 (L): N 125.678 125.678 125.978 -0.300 RESID 103 (L): HA 4.978 4.978 4.873 0.105 RESID 103 (L): C 176.426 176.426 175.814 0.612 RESID 103 (L): CA 52.540 52.540 53.446 -0.906 RESID 103 (L): CB 44.909 44.909 46.142 -1.233 RESID 103 (L): H 8.747 8.747 9.219 -0.472 RESID 104 (T): N 119.440 119.440 118.022 1.418 RESID 104 (T): HA 4.417 4.417 4.858 -0.441 RESID 104 (T): C 171.950 171.950 173.317 -1.367 RESID 104 (T): CA 62.365 62.365 62.196 0.169 RESID 104 (T): CB 69.608 69.608 70.214 -0.606 RESID 104 (T): H 8.416 8.416 8.979 -0.563 RESID 105 (V): N 127.426 127.426 125.242 2.184 RESID 105 (V): HA 4.559 4.559 4.893 -0.334 RESID 105 (V): C 174.685 174.685 173.799 0.886 RESID 105 (V): CA 60.031 60.031 60.843 -0.812 RESID 105 (V): CB 31.897 31.897 33.944 -2.047 RESID 105 (V): H 8.956 8.956 8.976 -0.020 RESID 106 (Y): N 127.513 127.513 129.002 -1.489 RESID 106 (Y): HA 4.801 4.801 5.096 -0.295 RESID 106 (Y): C 174.460 174.460 173.997 0.463 RESID 106 (Y): CA 55.620 55.620 55.555 0.065 RESID 106 (Y): CB 38.878 38.878 40.993 -2.115 RESID 106 (Y): H 8.693 8.693 9.232 -0.539 RESID 107 (C): N 124.214 124.214 127.737 -3.523 RESID 107 (C): HA 5.482 5.482 4.993 0.489 RESID 107 (C): C 174.009 174.009 173.311 0.698 RESID 107 (C): CA 56.129 56.129 57.001 -0.872 RESID 107 (C): CB 28.919 28.919 30.021 -1.102 RESID 107 (C): H 8.931 8.931 9.018 -0.087 RESID 108 (V): N 127.025 127.025 127.439 -0.414 RESID 108 (V): HA 4.487 4.487 3.938 0.549 RESID 108 (V): C 176.608 176.608 174.922 1.686 RESID 108 (V): CA 61.041 61.041 61.903 -0.862 RESID 108 (V): CB 33.145 33.145 31.907 1.238 RESID 108 (V): H 8.619 8.619 8.973 -0.354 RESID 109 (R): N 124.574 124.574 127.698 -3.124 RESID 109 (R): HA 4.353 4.353 4.586 -0.233 RESID 109 (R): C 178.919 178.919 177.417 1.502 RESID 109 (R): CA 56.248 56.248 54.621 1.627 RESID 109 (R): CB 31.000 31.000 31.978 -0.978 RESID 109 (R): H 8.626 8.626 8.402 0.224 RESID 110 (R): N 121.981 121.981 125.294 -3.313 RESID 110 (R): HA 3.975 3.975 4.091 -0.116 RESID 110 (R): C 176.883 176.883 176.150 0.733 RESID 110 (R): CA 58.415 58.415 58.627 -0.212 RESID 110 (R): CB 29.350 29.350 29.537 -0.187 RESID 110 (R): H 8.600 8.600 8.692 -0.092 RESID 111 (D): N 115.829 115.829 117.762 -1.933 RESID 111 (D): HA 4.328 4.328 4.651 -0.323 RESID 111 (D): C 176.670 176.670 176.010 0.660 RESID 111 (D): CA 53.132 53.132 53.716 -0.584 RESID 111 (D): CB 39.193 39.193 39.867 -0.674 RESID 111 (D): H 7.618 7.618 8.208 -0.590 RESID 112 (L): N 113.260 113.260 116.743 -3.483 RESID 112 (L): HA 3.784 3.784 4.128 -0.344 RESID 112 (L): C 177.162 177.162 176.461 0.701 RESID 112 (L): CA 56.737 56.737 55.352 1.385 RESID 112 (L): CB 38.223 38.223 40.144 -1.921 RESID 112 (L): H 8.031 8.031 7.564 0.467 RESID 113 (S): N 116.989 116.989 113.425 3.564 RESID 113 (S): HA 4.267 4.267 4.404 -0.137 RESID 113 (S): C 173.074 173.074 174.487 -1.413 RESID 113 (S): CA 58.927 58.927 58.570 0.357 RESID 113 (S): CB 63.590 63.590 62.942 0.648 RESID 113 (S): H 8.226 8.226 8.245 -0.019 RESID 114 (E): N 118.423 118.423 119.577 -1.154 RESID 114 (E): HA 5.445 5.445 4.411 1.034 RESID 114 (E): C 176.914 176.914 175.501 1.413 RESID 114 (E): CA 54.456 54.456 56.319 -1.863 RESID 114 (E): CB 33.419 33.419 30.697 2.722 RESID 114 (E): H 8.278 8.278 7.668 0.610 RESID 115 (V): N 120.536 120.536 122.322 -1.786 RESID 115 (V): HA 4.476 4.476 4.636 -0.160 RESID 115 (V): C 173.316 173.316 173.845 -0.529 RESID 115 (V): CA 60.669 60.669 60.300 0.369 RESID 115 (V): CB 35.186 35.186 35.156 0.031 RESID 115 (V): H 8.591 8.591 8.306 0.285 RESID 116 (T): N 120.039 120.039 119.647 0.392 RESID 116 (T): HA 5.472 5.472 5.537 -0.065 RESID 116 (T): C 173.805 173.805 173.684 0.121 RESID 116 (T): CA 59.714 59.714 59.482 0.232 RESID 116 (T): CB 70.772 70.772 70.188 0.584 RESID 116 (T): H 8.286 8.286 8.205 0.081 RESID 117 (F): N 121.867 121.867 122.476 -0.609 RESID 117 (F): HA 4.894 4.894 4.977 -0.083 RESID 117 (F): C 172.895 172.895 172.889 0.006 RESID 117 (F): CA 55.477 55.477 56.371 -0.894 RESID 117 (F): CB 40.117 40.117 41.247 -1.130 RESID 117 (F): H 8.370 8.370 8.787 -0.417 RESID 118 (S): N 114.737 114.737 115.758 -1.021 RESID 118 (S): HA 5.466 5.466 5.376 0.090 RESID 118 (S): C 173.624 173.624 173.401 0.223 RESID 118 (S): CA 56.619 56.619 57.726 -1.107 RESID 118 (S): CB 65.014 65.014 66.092 -1.078 RESID 118 (S): H 8.637 8.637 8.467 0.170 RESID 119 (L): N 123.080 123.080 123.642 -0.562 RESID 119 (L): HA 4.697 4.697 4.775 -0.078 RESID 119 (L): C 174.640 174.640 175.361 -0.721 RESID 119 (L): CA 53.535 53.535 53.983 -0.448 RESID 119 (L): CB 46.771 46.771 45.373 1.398 RESID 119 (L): H 9.007 9.007 9.275 -0.268 RESID 120 (Q): N 123.739 123.739 122.025 1.714 RESID 120 (Q): HA 5.006 5.006 5.115 -0.109 RESID 120 (Q): C 175.709 175.709 175.137 0.572 RESID 120 (Q): CA 54.483 54.483 55.242 -0.759 RESID 120 (Q): CB 29.297 29.297 29.834 -0.537 RESID 120 (Q): H 8.479 8.479 8.543 -0.064 RESID 121 (V): N 118.873 118.873 117.847 1.026 RESID 121 (V): HA 4.382 4.382 4.285 0.097 RESID 121 (V): C 173.572 173.572 173.692 -0.120 RESID 121 (V): CA 58.134 58.134 59.115 -0.981 RESID 121 (V): CB 35.283 35.283 35.512 -0.229 RESID 121 (V): H 8.846 8.846 8.744 0.102 RESID 122 (D): N 121.269 121.269 119.729 1.540 RESID 122 (D): HA 4.466 4.466 4.915 -0.449 RESID 122 (D): C 176.911 176.911 177.297 -0.386 RESID 122 (D): CA 52.878 52.878 53.781 -0.903 RESID 122 (D): CB 41.943 41.943 43.213 -1.270 RESID 122 (D): H 6.289 6.289 8.308 -2.019 RESID 123 (A): N 126.066 126.066 125.080 0.986 RESID 123 (A): HA 3.777 3.777 4.088 -0.311 RESID 123 (A): C 177.018 177.018 178.040 -1.022 RESID 123 (A): CA 54.607 54.607 54.865 -0.258 RESID 123 (A): CB 18.923 18.923 19.254 -0.331 RESID 123 (A): H 8.468 8.468 8.416 0.052 RESID 124 (D): N 112.700 112.700 116.303 -3.603 RESID 124 (D): HA 4.662 4.662 4.774 -0.112 RESID 124 (D): C 177.275 177.275 175.647 1.628 RESID 124 (D): CA 53.813 53.813 52.762 1.051 RESID 124 (D): CB 40.198 40.198 40.851 -0.653 RESID 124 (D): H 8.342 8.342 8.490 -0.148 RESID 125 (F): N 121.605 121.605 121.572 0.033 RESID 125 (F): HA 4.511 4.511 4.410 0.101 RESID 125 (F): C 176.641 176.641 175.260 1.381 RESID 125 (F): CA 56.208 56.208 58.737 -2.529 RESID 125 (F): CB 38.709 38.709 40.386 -1.677 RESID 125 (F): H 7.806 7.806 7.417 0.389 RESID 126 (E): N 120.745 120.745 125.897 -5.152 RESID 126 (E): HA 4.217 4.217 4.250 -0.033 RESID 126 (E): C 179.341 179.341 177.766 1.575 RESID 126 (E): CA 55.994 55.994 57.086 -1.092 RESID 126 (E): CB 30.893 30.893 30.373 0.520 RESID 126 (E): H 8.452 8.452 8.155 0.297 RESID 127 (L): N 123.653 123.653 125.336 -1.683 RESID 127 (L): HA 4.004 4.004 4.195 -0.191 RESID 127 (L): C 179.438 179.438 178.026 1.412 RESID 127 (L): CA 58.474 58.474 58.339 0.135 RESID 127 (L): CB 43.065 43.065 42.243 0.822 RESID 127 (L): H 8.395 8.395 8.720 -0.325 RESID 128 (H): N 116.073 116.073 118.967 -2.894 RESID 128 (H): HA 4.001 4.001 4.128 -0.127 RESID 128 (H): C 177.697 177.697 177.093 0.604 RESID 128 (H): CA 59.863 59.863 60.328 -0.465 RESID 128 (H): CB 29.995 29.995 29.614 0.381 RESID 128 (H): H 8.911 8.911 7.817 1.094 RESID 129 (N): N 118.835 118.835 117.449 1.386 RESID 129 (N): HA 4.298 4.298 4.233 0.065 RESID 129 (N): C 177.857 177.857 177.575 0.282 RESID 129 (N): CA 55.210 55.210 54.779 0.431 RESID 129 (N): CB 38.223 38.223 37.658 0.565 RESID 129 (N): H 6.621 6.621 7.965 -1.344 RESID 130 (F): N 121.265 121.265 122.386 -1.121 RESID 130 (F): HA 4.265 4.265 4.451 -0.186 RESID 130 (F): C 177.165 177.165 176.925 0.240 RESID 130 (F): CA 61.025 61.025 61.873 -0.848 RESID 130 (F): CB 39.731 39.731 39.282 0.449 RESID 130 (F): H 7.787 7.787 8.752 -0.965 RESID 131 (R): N 119.461 119.461 118.819 0.642 RESID 131 (R): HA 3.468 3.468 3.747 -0.279 RESID 131 (R): C 178.925 178.925 177.355 1.570 RESID 131 (R): CA 59.998 59.998 58.705 1.293 RESID 131 (R): CB 30.125 30.125 28.797 1.328 RESID 131 (R): H 8.896 8.896 8.882 0.014 RESID 132 (A): N 121.581 121.581 122.127 -0.546 RESID 132 (A): HA 4.075 4.075 4.142 -0.067 RESID 132 (A): C 180.711 180.711 179.604 1.107 RESID 132 (A): CA 54.921 54.921 54.491 0.430 RESID 132 (A): CB 17.632 17.632 18.049 -0.417 RESID 132 (A): H 7.396 7.396 7.204 0.192 RESID 133 (L): N 119.857 119.857 119.572 0.285 RESID 133 (L): HA 4.048 4.048 4.023 0.025 RESID 133 (L): C 179.789 179.789 178.414 1.375 RESID 133 (L): CA 57.419 57.419 58.407 -0.988 RESID 133 (L): CB 42.038 42.038 41.470 0.568 RESID 133 (L): H 7.583 7.583 8.074 -0.491 RESID 134 (C): N 115.570 115.570 118.654 -3.084 RESID 134 (C): HA 3.823 3.823 3.905 -0.082 RESID 134 (C): C 178.409 178.409 176.605 1.804 RESID 134 (C): CA 64.044 64.044 63.592 0.452 RESID 134 (C): CB 26.908 26.908 27.072 -0.164 RESID 134 (C): H 7.861 7.861 8.377 -0.516 RESID 135 (E): N 124.038 124.038 121.876 2.162 RESID 135 (E): HA 3.934 3.934 4.105 -0.171 RESID 135 (E): C 178.661 178.661 178.515 0.146 RESID 135 (E): CA 58.914 58.914 59.322 -0.408 RESID 135 (E): CB 29.255 29.255 29.545 -0.290 RESID 135 (E): H 7.791 7.791 7.984 -0.193 RESID 136 (L): N 120.552 120.552 120.541 0.011 RESID 136 (L): HA 3.857 3.857 3.942 -0.085 RESID 136 (L): C 179.347 179.347 178.950 0.397 RESID 136 (L): CA 57.596 57.596 57.929 -0.333 RESID 136 (L): CB 41.456 41.456 41.918 -0.462 RESID 136 (L): H 7.440 7.440 7.896 -0.456 RESID 137 (E): N 114.580 114.580 117.109 -2.529 RESID 137 (E): HA 3.811 3.811 3.859 -0.048 RESID 137 (E): C 177.943 177.943 178.629 -0.686 RESID 137 (E): CA 56.935 56.935 57.978 -1.043 RESID 137 (E): CB 29.097 29.097 28.922 0.175 RESID 137 (E): H 7.363 7.363 7.895 -0.532 RESID 138 (S): N 110.577 110.577 113.473 -2.896 RESID 138 (S): HA 4.103 4.103 4.278 -0.175 RESID 138 (S): C 175.808 175.808 174.948 0.860 RESID 138 (S): CA 59.314 59.314 59.923 -0.609 RESID 138 (S): CB 66.341 66.341 64.150 2.191 RESID 138 (S): H 7.731 7.731 8.201 -0.470 RESID 139 (G): N 112.370 112.370 108.593 3.777 RESID 139 (G): C 174.111 174.111 173.708 0.403 RESID 139 (G): CA 45.527 45.527 45.699 -0.172 RESID 139 (G): H 7.997 7.997 7.981 0.016 RESID 140 (I): N 123.665 123.665 115.014 8.651 RESID 140 (I): HA 4.147 4.147 4.658 -0.511 RESID 140 (I): CA 58.157 58.157 57.502 0.655 RESID 140 (I): CB 38.769 38.769 39.652 -0.883 RESID 140 (I): H 8.039 8.039 7.370 0.669 RESID 141 (P): HA 4.039 4.039 4.500 -0.461 RESID 141 (P): C 178.482 178.482 176.645 1.837 RESID 141 (P): CA 62.804 62.804 62.744 0.060 RESID 141 (P): CB 31.975 31.975 31.638 0.337 RESID 142 (A): N 128.827 128.827 129.092 -0.265 RESID 142 (A): HA 4.058 4.058 4.001 0.057 RESID 142 (A): C 180.067 180.067 179.038 1.029 RESID 142 (A): CA 53.983 53.983 54.831 -0.848 RESID 142 (A): CB 18.781 18.781 18.541 0.240 RESID 142 (A): H 9.166 9.166 9.339 -0.173 RESID 143 (A): N 118.038 118.038 119.161 -1.123 RESID 143 (A): HA 4.079 4.079 4.128 -0.049 RESID 143 (A): C 178.775 178.775 178.335 0.440 RESID 143 (A): CA 54.036 54.036 54.023 0.013 RESID 143 (A): CB 18.655 18.655 18.762 -0.107 RESID 143 (A): H 8.494 8.494 8.006 0.488 RESID 144 (E): N 114.118 114.118 117.245 -3.127 RESID 144 (E): HA 4.397 4.397 4.558 -0.161 RESID 144 (E): C 176.061 176.061 175.379 0.682 RESID 144 (E): CA 54.972 54.972 55.874 -0.902 RESID 144 (E): CB 30.716 30.716 29.857 0.859 RESID 144 (E): H 7.722 7.722 7.852 -0.130 RESID 145 (S): N 113.079 113.079 113.060 0.019 RESID 145 (S): HA 4.591 4.591 4.734 -0.143 RESID 145 (S): C 173.880 173.880 172.706 1.174 RESID 145 (S): CA 57.641 57.641 57.363 0.278 RESID 145 (S): CB 64.948 64.948 66.556 -1.608 RESID 145 (S): H 7.335 7.335 7.603 -0.268 RESID 146 (Q): N 121.084 121.084 119.355 1.729 RESID 146 (Q): HA 4.507 4.507 4.832 -0.325 RESID 146 (Q): C 174.580 174.580 174.023 0.557 RESID 146 (Q): CA 54.282 54.282 54.422 -0.140 RESID 146 (Q): CB 31.119 31.119 33.168 -2.049 RESID 146 (Q): H 8.729 8.729 8.587 0.142 RESID 147 (I): N 125.168 125.168 123.737 1.431 RESID 147 (I): HA 4.896 4.896 5.028 -0.132 RESID 147 (I): C 175.032 175.032 173.468 1.564 RESID 147 (I): CA 59.471 59.471 59.562 -0.091 RESID 147 (I): CB 38.420 38.420 41.470 -3.050 RESID 147 (I): H 8.883 8.883 8.477 0.406 RESID 148 (V): N 128.681 128.681 128.814 -0.133 RESID 148 (V): HA 4.450 4.450 4.952 -0.502 RESID 148 (V): C 174.563 174.563 172.899 1.664 RESID 148 (V): CA 60.788 60.788 59.755 1.033 RESID 148 (V): CB 34.290 34.290 36.158 -1.868 RESID 148 (V): H 9.540 9.540 9.250 0.290 RESID 149 (Y): N 126.782 126.782 128.220 -1.438 RESID 149 (Y): HA 4.954 4.954 4.958 -0.004 RESID 149 (Y): C 174.821 174.821 174.312 0.509 RESID 149 (Y): CA 55.326 55.326 56.951 -1.625 RESID 149 (Y): CB 41.734 41.734 41.654 0.080 RESID 149 (Y): H 8.531 8.531 9.094 -0.563 RESID 150 (A): N 133.938 133.938 130.794 3.144 RESID 150 (A): HA 3.566 3.566 3.689 -0.123 RESID 150 (A): C 176.721 176.721 176.382 0.339 RESID 150 (A): CA 52.615 52.615 52.808 -0.193 RESID 150 (A): CB 15.629 15.629 16.698 -1.069 RESID 150 (A): H 8.859 8.859 9.241 -0.382 RESID 151 (E): N 106.551 106.551 112.789 -6.238 RESID 151 (E): HA 3.427 3.427 3.877 -0.450 RESID 151 (E): C 175.774 175.774 175.812 -0.038 RESID 151 (E): CA 57.574 57.574 57.899 -0.325 RESID 151 (E): CB 27.549 27.549 28.507 -0.958 RESID 151 (E): H 8.234 8.234 8.650 -0.416 RESID 152 (R): N 122.088 122.088 118.780 3.308 RESID 152 (R): HA 4.861 4.861 4.813 0.048 RESID 152 (R): CA 52.541 52.541 53.177 -0.636 RESID 152 (R): CB 31.736 31.736 31.490 0.246 RESID 152 (R): H 7.940 7.940 7.741 0.199 RESID 153 (P): HA 4.828 4.828 4.696 0.132 RESID 153 (P): C 177.060 177.060 176.694 0.366 RESID 153 (P): CA 61.661 61.661 62.571 -0.910 RESID 153 (P): CB 31.416 31.416 32.603 -1.187 RESID 154 (L): N 125.156 125.156 124.353 0.803 RESID 154 (L): HA 4.281 4.281 4.414 -0.133 RESID 154 (L): C 177.761 177.761 177.064 0.697 RESID 154 (L): CA 53.544 53.544 54.120 -0.576 RESID 154 (L): CB 39.677 39.677 39.855 -0.178 RESID 154 (L): H 8.886 8.886 8.199 0.687 RESID 155 (T): N 111.734 111.734 113.333 -1.599 RESID 155 (T): HA 4.334 4.334 4.409 -0.075 RESID 155 (T): C 174.355 174.355 175.717 -1.362 RESID 155 (T): CA 61.826 61.826 63.134 -1.308 RESID 155 (T): CB 69.814 69.814 69.893 -0.079 RESID 155 (T): H 8.000 8.000 8.061 -0.061 RESID 156 (D): N 121.645 121.645 125.125 -3.480 RESID 156 (D): HA 4.881 4.881 4.899 -0.018 RESID 156 (D): CA 52.666 52.666 53.023 -0.357 RESID 156 (D): CB 40.535 40.535 39.765 0.770 RESID 156 (D): H 7.662 7.662 8.113 -0.451 RESID 157 (N): HA 4.585 4.585 4.470 0.115 RESID 157 (N): C 176.048 176.048 175.526 0.522 RESID 157 (N): CA 54.889 54.889 55.820 -0.931 RESID 157 (N): CB 38.879 38.879 38.351 0.528 RESID 158 (H): N 116.116 116.116 116.738 -0.622 RESID 158 (H): HA 4.910 4.910 4.641 0.269 RESID 158 (H): C 174.432 174.432 175.211 -0.779 RESID 158 (H): CA 55.464 55.464 57.153 -1.688 RESID 158 (H): CB 28.919 28.919 29.542 -0.623 RESID 158 (H): H 8.422 8.422 8.257 0.165 RESID 159 (R): N 120.591 120.591 120.355 0.236 RESID 159 (R): HA 4.292 4.292 4.422 -0.130 RESID 159 (R): C 176.068 176.068 175.511 0.557 RESID 159 (R): CA 54.829 54.829 56.163 -1.334 RESID 159 (R): CB 31.660 31.660 31.764 -0.104 RESID 159 (R): H 7.092 7.092 7.810 -0.718 RESID 160 (S): N 118.074 118.074 115.719 2.355 RESID 160 (S): HA 4.947 4.947 5.000 -0.053 RESID 160 (S): C 176.459 176.459 175.926 0.533 RESID 160 (S): CA 56.232 56.232 57.747 -1.515 RESID 160 (S): CB 65.085 65.085 64.665 0.420 RESID 160 (S): H 8.658 8.658 8.133 0.525 RESID 161 (L): N 119.816 119.816 122.190 -2.374 RESID 161 (L): HA 3.948 3.948 4.107 -0.159 RESID 161 (L): C 180.140 180.140 178.514 1.626 RESID 161 (L): CA 58.003 58.003 58.173 -0.170 RESID 161 (L): CB 39.545 39.545 41.478 -1.933 RESID 161 (L): H 8.404 8.404 8.689 -0.285 RESID 162 (A): N 119.775 119.775 120.692 -0.917 RESID 162 (A): HA 4.034 4.034 4.042 -0.008 RESID 162 (A): C 182.331 182.331 180.066 2.265 RESID 162 (A): CA 54.506 54.506 55.054 -0.548 RESID 162 (A): CB 17.924 17.924 18.177 -0.253 RESID 162 (A): H 8.637 8.637 8.195 0.442 RESID 163 (S): N 116.587 116.587 114.864 1.723 RESID 163 (S): HA 4.076 4.076 4.299 -0.223 RESID 163 (S): C 177.404 177.404 175.473 1.931 RESID 163 (S): CA 60.665 60.665 60.975 -0.310 RESID 163 (S): CB 62.215 62.215 63.061 -0.846 RESID 163 (S): H 8.140 8.140 7.677 0.463 RESID 164 (Y): N 120.891 120.891 119.143 1.748 RESID 164 (Y): HA 4.465 4.465 4.573 -0.108 RESID 164 (Y): C 175.911 175.911 175.863 0.048 RESID 164 (Y): CA 59.970 59.970 58.526 1.444 RESID 164 (Y): CB 39.150 39.150 39.069 0.081 RESID 164 (Y): H 7.635 7.635 7.811 -0.176 RESID 165 (G): N 106.365 106.365 107.086 -0.721 RESID 165 (G): C 173.834 173.834 174.670 -0.836 RESID 165 (G): CA 44.773 44.773 45.460 -0.687 RESID 165 (G): H 7.868 7.868 7.793 0.075 RESID 166 (L): N 119.882 119.882 121.895 -2.013 RESID 166 (L): HA 3.905 3.905 4.213 -0.308 RESID 166 (L): C 175.688 175.688 176.463 -0.775 RESID 166 (L): CA 55.780 55.780 54.753 1.027 RESID 166 (L): CB 42.281 42.281 40.328 1.954 RESID 166 (L): H 6.595 6.595 7.854 -1.259 RESID 167 (K): N 119.566 119.566 122.117 -2.551 RESID 167 (K): HA 4.447 4.447 4.435 0.012 RESID 167 (K): C 174.800 174.800 176.417 -1.617 RESID 167 (K): CA 53.843 53.843 54.287 -0.444 RESID 167 (K): CB 35.493 35.493 33.622 1.871 RESID 167 (K): H 8.570 8.570 8.046 0.524 RESID 168 (D): N 116.485 116.485 121.209 -4.724 RESID 168 (D): HA 4.140 4.140 4.325 -0.185 RESID 168 (D): C 177.544 177.544 177.372 0.172 RESID 168 (D): CA 56.207 56.207 55.336 0.872 RESID 168 (D): CB 42.007 42.007 39.309 2.698 RESID 168 (D): H 8.054 8.054 8.390 -0.336 RESID 169 (G): N 114.942 114.942 114.738 0.204 RESID 169 (G): C 175.186 175.186 174.845 0.341 RESID 169 (G): CA 44.889 44.889 44.782 0.107 RESID 169 (G): H 9.146 9.146 8.977 0.169 RESID 170 (D): N 122.110 122.110 122.356 -0.246 RESID 170 (D): HA 4.731 4.731 4.836 -0.105 RESID 170 (D): C 174.550 174.550 175.409 -0.859 RESID 170 (D): CA 54.913 54.913 54.789 0.124 RESID 170 (D): CB 42.308 42.308 41.802 0.506 RESID 170 (D): H 8.001 8.001 8.094 -0.093 RESID 171 (V): N 117.379 117.379 120.884 -3.505 RESID 171 (V): HA 5.072 5.072 4.868 0.204 RESID 171 (V): C 176.316 176.316 176.034 0.282 RESID 171 (V): CA 59.735 59.735 61.350 -1.615 RESID 171 (V): CB 34.001 34.001 33.104 0.897 RESID 171 (V): H 7.962 7.962 8.345 -0.383 RESID 172 (V): N 122.434 122.434 126.930 -4.496 RESID 172 (V): HA 4.660 4.660 4.486 0.174 RESID 172 (V): C 173.454 173.454 174.682 -1.228 RESID 172 (V): CA 59.462 59.462 61.176 -1.714 RESID 172 (V): CB 34.809 34.809 34.677 0.132 RESID 172 (V): H 8.931 8.931 9.106 -0.175 RESID 173 (I): N 124.245 124.245 124.995 -0.750 RESID 173 (I): HA 5.041 5.041 5.036 0.005 RESID 173 (I): C 174.643 174.643 174.301 0.342 RESID 173 (I): CA 59.098 59.098 59.888 -0.790 RESID 173 (I): CB 39.799 39.799 40.692 -0.893 RESID 173 (I): H 8.647 8.647 9.140 -0.493 RESID 174 (L): N 129.949 129.949 128.902 1.047 RESID 174 (L): HA 5.218 5.218 5.245 -0.027 RESID 174 (L): C 175.100 175.100 174.560 0.540 RESID 174 (L): CA 53.187 53.187 53.261 -0.074 RESID 174 (L): CB 45.157 45.157 45.519 -0.362 RESID 174 (L): H 8.906 8.906 9.198 -0.292 RESID 175 (R): N 124.110 124.110 124.741 -0.631 RESID 175 (R): HA 5.037 5.037 4.742 0.295 RESID 175 (R): C 174.849 174.849 174.589 0.260 RESID 175 (R): CA 54.087 54.087 54.989 -0.902 RESID 175 (R): CB 32.882 32.882 32.660 0.223 RESID 175 (R): H 8.995 8.995 9.280 -0.285 N HA C CA CB H RESID 96 (I): 3.580 -0.091 0.438 -0.556 0.025 0.407 RESID 97 (E): 1.555 0.217 -0.290 -0.810 0.064 -0.013 RESID 98 (G): 0.034 ----- 0.115 0.067 ----- -0.374 RESID 99 (R): -1.685 -0.139 0.670 -0.313 -0.418 0.011 RESID 100 (H): -1.579 -0.429 0.453 1.267 -0.109 -0.402 RESID 101 (M): 3.259 -0.162 -0.599 0.030 -0.939 -0.428 RESID 102 (L): 3.896 -0.565 2.283 -0.071 -2.141 0.701 RESID 103 (L): -0.300 0.105 0.612 -0.906 -1.233 -0.472 RESID 104 (T): 1.418 -0.441 -1.367 0.169 -0.606 -0.563 RESID 105 (V): 2.184 -0.334 0.886 -0.812 -2.047 -0.020 RESID 106 (Y): -1.489 -0.295 0.463 0.065 -2.115 -0.539 RESID 107 (C): -3.523 0.489 0.698 -0.872 -1.102 -0.087 RESID 108 (V): -0.414 0.549 1.686 -0.862 1.238 -0.354 RESID 109 (R): -3.124 -0.233 1.502 1.627 -0.978 0.224 RESID 110 (R): -3.313 -0.116 0.733 -0.212 -0.187 -0.092 RESID 111 (D): -1.933 -0.323 0.660 -0.584 -0.674 -0.590 RESID 112 (L): -3.483 -0.344 0.701 1.385 -1.921 0.467 RESID 113 (S): 3.564 -0.137 -1.413 0.357 0.648 -0.019 RESID 114 (E): -1.154 1.034 1.413 -1.863 2.722 0.610 RESID 115 (V): -1.786 -0.160 -0.529 0.369 0.031 0.285 RESID 116 (T): 0.392 -0.065 0.121 0.232 0.584 0.081 RESID 117 (F): -0.609 -0.083 0.006 -0.894 -1.130 -0.417 RESID 118 (S): -1.021 0.090 0.223 -1.107 -1.078 0.170 RESID 119 (L): -0.562 -0.078 -0.721 -0.448 1.398 -0.268 RESID 120 (Q): 1.714 -0.109 0.572 -0.759 -0.537 -0.064 RESID 121 (V): 1.026 0.097 -0.120 -0.981 -0.229 0.102 RESID 122 (D): 1.540 -0.449 -0.386 -0.903 -1.270 -2.019 RESID 123 (A): 0.986 -0.311 -1.022 -0.258 -0.331 0.052 RESID 124 (D): -3.603 -0.112 1.628 1.051 -0.653 -0.148 RESID 125 (F): 0.033 0.101 1.381 -2.529 -1.677 0.389 RESID 126 (E): -5.152 -0.033 1.575 -1.092 0.520 0.297 RESID 127 (L): -1.683 -0.191 1.412 0.135 0.822 -0.325 RESID 128 (H): -2.894 -0.127 0.604 -0.465 0.381 1.094 RESID 129 (N): 1.386 0.065 0.282 0.431 0.565 -1.344 RESID 130 (F): -1.121 -0.186 0.240 -0.848 0.449 -0.965 RESID 131 (R): 0.642 -0.279 1.570 1.293 1.328 0.014 RESID 132 (A): -0.546 -0.067 1.107 0.430 -0.417 0.192 RESID 133 (L): 0.285 0.025 1.375 -0.988 0.568 -0.491 RESID 134 (C): -3.084 -0.082 1.804 0.452 -0.164 -0.516 RESID 135 (E): 2.162 -0.171 0.146 -0.408 -0.290 -0.193 RESID 136 (L): 0.011 -0.085 0.397 -0.333 -0.462 -0.456 RESID 137 (E): -2.529 -0.048 -0.686 -1.043 0.175 -0.532 RESID 138 (S): -2.896 -0.175 0.860 -0.609 2.191 -0.470 RESID 139 (G): 3.777 ----- 0.403 -0.172 ----- 0.016 RESID 140 (I): 8.651 -0.511 ----- 0.655 -0.883 0.669 RESID 141 (P): ----- -0.461 1.837 0.060 0.337 ----- RESID 142 (A): -0.265 0.057 1.029 -0.848 0.240 -0.173 RESID 143 (A): -1.123 -0.049 0.440 0.013 -0.107 0.488 RESID 144 (E): -3.127 -0.161 0.682 -0.902 0.859 -0.130 RESID 145 (S): 0.019 -0.143 1.174 0.278 -1.608 -0.268 RESID 146 (Q): 1.729 -0.325 0.557 -0.140 -2.049 0.142 RESID 147 (I): 1.431 -0.132 1.564 -0.091 -3.050 0.406 RESID 148 (V): -0.133 -0.502 1.664 1.033 -1.868 0.290 RESID 149 (Y): -1.438 -0.004 0.509 -1.625 0.080 -0.563 RESID 150 (A): 3.144 -0.123 0.339 -0.193 -1.069 -0.382 RESID 151 (E): -6.238 -0.450 -0.038 -0.325 -0.958 -0.416 RESID 152 (R): 3.308 0.048 ----- -0.636 0.246 0.199 RESID 153 (P): ----- 0.132 0.366 -0.910 -1.187 ----- RESID 154 (L): 0.803 -0.133 0.697 -0.576 -0.178 0.687 RESID 155 (T): -1.599 -0.075 -1.362 -1.308 -0.079 -0.061 RESID 156 (D): -3.480 -0.018 ----- -0.357 0.770 -0.451 RESID 157 (N): ----- 0.115 0.522 -0.931 0.528 ----- RESID 158 (H): -0.622 0.269 -0.779 -1.688 -0.623 0.165 RESID 159 (R): 0.236 -0.130 0.557 -1.334 -0.104 -0.718 RESID 160 (S): 2.355 -0.053 0.533 -1.515 0.420 0.525 RESID 161 (L): -2.374 -0.159 1.626 -0.170 -1.933 -0.285 RESID 162 (A): -0.917 -0.008 2.265 -0.548 -0.253 0.442 RESID 163 (S): 1.723 -0.223 1.931 -0.310 -0.846 0.463 RESID 164 (Y): 1.748 -0.108 0.048 1.444 0.081 -0.176 RESID 165 (G): -0.721 ----- -0.836 -0.687 ----- 0.075 RESID 166 (L): -2.013 -0.308 -0.775 1.027 1.954 -1.259 RESID 167 (K): -2.551 0.012 -1.617 -0.444 1.871 0.524 RESID 168 (D): -4.724 -0.185 0.172 0.872 2.698 -0.336 RESID 169 (G): 0.204 ----- 0.341 0.107 ----- 0.169 RESID 170 (D): -0.246 -0.105 -0.859 0.124 0.506 -0.093 RESID 171 (V): -3.505 0.204 0.282 -1.615 0.897 -0.383 RESID 172 (V): -4.496 0.174 -1.228 -1.714 0.132 -0.175 RESID 173 (I): -0.750 0.005 0.342 -0.790 -0.893 -0.493 RESID 174 (L): 1.047 -0.027 0.540 -0.074 -0.362 -0.292 RESID 175 (R): -0.631 0.295 0.260 -0.902 0.223 -0.285 DATA CS_STAT_INFO N RMS: 2.506 ppm Count: 77 Average Difference: 0.397 +/- 2.491 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 84 Average Difference: 0.052 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 1.001 ppm Count: 78 Average Difference: -0.438 +/- 0.906 ppm DATA CS_STAT_INFO CA RMS: 0.885 ppm Count: 81 Average Difference: 0.328 +/- 0.827 ppm DATA CS_STAT_INFO CB RMS: 1.131 ppm Count: 77 Average Difference: 0.202 +/- 1.121 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 77 Average Difference: 0.114 +/- 0.494 ppm ############################################################################ For conformer 40: Atom Original Corrected SPARTA Difference RESID 95 (H): C 175.478 175.478 173.737 1.741 RESID 95 (H): CA 56.175 56.175 55.331 0.844 RESID 95 (H): CB 30.684 30.684 31.737 -1.053 RESID 96 (I): N 123.708 123.708 118.073 5.635 RESID 96 (I): HA 3.996 3.996 4.771 -0.775 RESID 96 (I): C 176.138 176.138 174.485 1.653 RESID 96 (I): CA 60.581 60.581 60.141 0.440 RESID 96 (I): CB 38.432 38.432 41.970 -3.538 RESID 96 (I): H 8.059 8.059 8.662 -0.603 RESID 97 (E): N 125.458 125.458 120.713 4.745 RESID 97 (E): HA 4.513 4.513 5.080 -0.567 RESID 97 (E): C 177.116 177.116 175.100 2.016 RESID 97 (E): CA 56.439 56.439 55.160 1.279 RESID 97 (E): CB 30.017 30.017 32.994 -2.977 RESID 97 (E): H 8.444 8.444 9.219 -0.775 RESID 98 (G): N 110.618 110.618 109.263 1.355 RESID 98 (G): C 174.104 174.104 173.310 0.794 RESID 98 (G): CA 45.110 45.110 44.783 0.327 RESID 98 (G): H 8.382 8.382 8.455 -0.073 RESID 99 (R): N 120.507 120.507 123.972 -3.465 RESID 99 (R): HA 4.202 4.202 4.715 -0.513 RESID 99 (R): C 175.895 175.895 176.009 -0.114 RESID 99 (R): CA 55.354 55.354 56.679 -1.325 RESID 99 (R): CB 30.396 30.396 30.814 -0.418 RESID 99 (R): H 8.133 8.133 8.694 -0.561 RESID 100 (H): N 119.799 119.799 118.830 0.969 RESID 100 (H): HA 4.867 4.867 4.799 0.068 RESID 100 (H): C 174.942 174.942 172.595 2.347 RESID 100 (H): CA 55.327 55.327 55.331 -0.004 RESID 100 (H): CB 31.634 31.634 31.163 0.471 RESID 100 (H): H 7.957 7.957 8.203 -0.246 RESID 101 (M): N 119.170 119.170 115.856 3.314 RESID 101 (M): HA 4.538 4.538 4.769 -0.231 RESID 101 (M): C 172.869 172.869 173.600 -0.731 RESID 101 (M): CA 54.364 54.364 54.526 -0.162 RESID 101 (M): CB 35.740 35.740 36.661 -0.921 RESID 101 (M): H 8.809 8.809 9.286 -0.477 RESID 102 (L): N 125.664 125.664 123.320 2.344 RESID 102 (L): HA 4.917 4.917 5.326 -0.409 RESID 102 (L): C 176.723 176.723 174.736 1.987 RESID 102 (L): CA 53.679 53.679 53.658 0.021 RESID 102 (L): CB 42.939 42.939 44.641 -1.702 RESID 102 (L): H 9.121 9.121 9.141 -0.020 RESID 103 (L): N 125.678 125.678 126.611 -0.933 RESID 103 (L): HA 4.978 4.978 5.111 -0.133 RESID 103 (L): C 176.426 176.426 175.898 0.528 RESID 103 (L): CA 52.540 52.540 53.309 -0.769 RESID 103 (L): CB 44.909 44.909 46.470 -1.561 RESID 103 (L): H 8.747 8.747 9.323 -0.576 RESID 104 (T): N 119.440 119.440 118.379 1.061 RESID 104 (T): HA 4.417 4.417 4.876 -0.459 RESID 104 (T): C 171.950 171.950 173.235 -1.285 RESID 104 (T): CA 62.365 62.365 61.837 0.528 RESID 104 (T): CB 69.608 69.608 70.050 -0.442 RESID 104 (T): H 8.416 8.416 8.875 -0.459 RESID 105 (V): N 127.426 127.426 125.513 1.913 RESID 105 (V): HA 4.559 4.559 4.857 -0.298 RESID 105 (V): C 174.685 174.685 173.774 0.911 RESID 105 (V): CA 60.031 60.031 60.543 -0.512 RESID 105 (V): CB 31.897 31.897 33.403 -1.506 RESID 105 (V): H 8.956 8.956 8.964 -0.008 RESID 106 (Y): N 127.513 127.513 129.831 -2.318 RESID 106 (Y): HA 4.801 4.801 4.859 -0.058 RESID 106 (Y): C 174.460 174.460 173.760 0.700 RESID 106 (Y): CA 55.620 55.620 55.403 0.217 RESID 106 (Y): CB 38.878 38.878 39.906 -1.028 RESID 106 (Y): H 8.693 8.693 9.310 -0.617 RESID 107 (C): N 124.214 124.214 128.543 -4.329 RESID 107 (C): HA 5.482 5.482 5.132 0.350 RESID 107 (C): C 174.009 174.009 172.897 1.112 RESID 107 (C): CA 56.129 56.129 56.412 -0.283 RESID 107 (C): CB 28.919 28.919 29.325 -0.406 RESID 107 (C): H 8.931 8.931 9.147 -0.216 RESID 108 (V): N 127.025 127.025 129.113 -2.088 RESID 108 (V): HA 4.487 4.487 4.099 0.388 RESID 108 (V): C 176.608 176.608 174.267 2.341 RESID 108 (V): CA 61.041 61.041 61.240 -0.199 RESID 108 (V): CB 33.145 33.145 33.577 -0.432 RESID 108 (V): H 8.619 8.619 9.045 -0.426 RESID 109 (R): N 124.574 124.574 126.128 -1.554 RESID 109 (R): HA 4.353 4.353 5.228 -0.875 RESID 109 (R): C 178.919 178.919 176.960 1.959 RESID 109 (R): CA 56.248 56.248 54.305 1.943 RESID 109 (R): CB 31.000 31.000 33.278 -2.278 RESID 109 (R): H 8.626 8.626 8.750 -0.124 RESID 110 (R): N 121.981 121.981 124.023 -2.042 RESID 110 (R): HA 3.975 3.975 4.051 -0.076 RESID 110 (R): C 176.883 176.883 176.885 -0.002 RESID 110 (R): CA 58.415 58.415 58.763 -0.347 RESID 110 (R): CB 29.350 29.350 30.226 -0.876 RESID 110 (R): H 8.600 8.600 8.281 0.319 RESID 111 (D): N 115.829 115.829 118.039 -2.210 RESID 111 (D): HA 4.328 4.328 4.696 -0.368 RESID 111 (D): C 176.670 176.670 175.924 0.746 RESID 111 (D): CA 53.132 53.132 53.163 -0.031 RESID 111 (D): CB 39.193 39.193 40.206 -1.013 RESID 111 (D): H 7.618 7.618 8.251 -0.633 RESID 112 (L): N 113.260 113.260 117.853 -4.593 RESID 112 (L): HA 3.784 3.784 4.012 -0.228 RESID 112 (L): C 177.162 177.162 176.402 0.760 RESID 112 (L): CA 56.737 56.737 55.900 0.837 RESID 112 (L): CB 38.223 38.223 39.610 -1.387 RESID 112 (L): H 8.031 8.031 7.748 0.283 RESID 113 (S): N 116.989 116.989 113.218 3.771 RESID 113 (S): HA 4.267 4.267 4.434 -0.167 RESID 113 (S): C 173.074 173.074 174.746 -1.672 RESID 113 (S): CA 58.927 58.927 58.318 0.609 RESID 113 (S): CB 63.590 63.590 63.191 0.399 RESID 113 (S): H 8.226 8.226 7.969 0.257 RESID 114 (E): N 118.423 118.423 120.290 -1.867 RESID 114 (E): HA 5.445 5.445 4.575 0.870 RESID 114 (E): C 176.914 176.914 175.369 1.545 RESID 114 (E): CA 54.456 54.456 56.529 -2.072 RESID 114 (E): CB 33.419 33.419 30.756 2.663 RESID 114 (E): H 8.278 8.278 7.860 0.418 RESID 115 (V): N 120.536 120.536 123.170 -2.634 RESID 115 (V): HA 4.476 4.476 4.608 -0.132 RESID 115 (V): C 173.316 173.316 173.930 -0.614 RESID 115 (V): CA 60.669 60.669 60.927 -0.258 RESID 115 (V): CB 35.186 35.186 35.902 -0.716 RESID 115 (V): H 8.591 8.591 8.621 -0.030 RESID 116 (T): N 120.039 120.039 121.535 -1.496 RESID 116 (T): HA 5.472 5.472 5.434 0.038 RESID 116 (T): C 173.805 173.805 173.679 0.126 RESID 116 (T): CA 59.714 59.714 59.457 0.257 RESID 116 (T): CB 70.772 70.772 69.920 0.852 RESID 116 (T): H 8.286 8.286 8.247 0.039 RESID 117 (F): N 121.867 121.867 123.324 -1.457 RESID 117 (F): HA 4.894 4.894 5.089 -0.195 RESID 117 (F): C 172.895 172.895 173.154 -0.259 RESID 117 (F): CA 55.477 55.477 56.017 -0.540 RESID 117 (F): CB 40.117 40.117 41.481 -1.364 RESID 117 (F): H 8.370 8.370 8.548 -0.178 RESID 118 (S): N 114.737 114.737 115.826 -1.089 RESID 118 (S): HA 5.466 5.466 5.437 0.029 RESID 118 (S): C 173.624 173.624 173.091 0.533 RESID 118 (S): CA 56.619 56.619 56.992 -0.373 RESID 118 (S): CB 65.014 65.014 65.904 -0.890 RESID 118 (S): H 8.637 8.637 8.679 -0.042 RESID 119 (L): N 123.080 123.080 122.780 0.300 RESID 119 (L): HA 4.697 4.697 4.847 -0.150 RESID 119 (L): C 174.640 174.640 175.228 -0.588 RESID 119 (L): CA 53.535 53.535 54.100 -0.565 RESID 119 (L): CB 46.771 46.771 46.335 0.436 RESID 119 (L): H 9.007 9.007 8.980 0.027 RESID 120 (Q): N 123.739 123.739 121.799 1.940 RESID 120 (Q): HA 5.006 5.006 5.239 -0.233 RESID 120 (Q): C 175.709 175.709 175.127 0.582 RESID 120 (Q): CA 54.483 54.483 55.576 -1.093 RESID 120 (Q): CB 29.297 29.297 30.019 -0.722 RESID 120 (Q): H 8.479 8.479 8.458 0.021 RESID 121 (V): N 118.873 118.873 119.003 -0.130 RESID 121 (V): HA 4.382 4.382 4.296 0.086 RESID 121 (V): C 173.572 173.572 173.901 -0.329 RESID 121 (V): CA 58.134 58.134 59.492 -1.358 RESID 121 (V): CB 35.283 35.283 35.706 -0.423 RESID 121 (V): H 8.846 8.846 8.959 -0.113 RESID 122 (D): N 121.269 121.269 120.871 0.398 RESID 122 (D): HA 4.466 4.466 4.764 -0.298 RESID 122 (D): C 176.911 176.911 177.712 -0.801 RESID 122 (D): CA 52.878 52.878 53.556 -0.678 RESID 122 (D): CB 41.943 41.943 43.454 -1.511 RESID 122 (D): H 6.289 6.289 8.431 -2.142 RESID 123 (A): N 126.066 126.066 125.533 0.533 RESID 123 (A): HA 3.777 3.777 4.131 -0.354 RESID 123 (A): C 177.018 177.018 178.312 -1.294 RESID 123 (A): CA 54.607 54.607 54.760 -0.153 RESID 123 (A): CB 18.923 18.923 19.278 -0.355 RESID 123 (A): H 8.468 8.468 8.705 -0.237 RESID 124 (D): N 112.700 112.700 116.020 -3.320 RESID 124 (D): HA 4.662 4.662 4.761 -0.099 RESID 124 (D): C 177.275 177.275 175.802 1.473 RESID 124 (D): CA 53.813 53.813 52.530 1.283 RESID 124 (D): CB 40.198 40.198 40.866 -0.668 RESID 124 (D): H 8.342 8.342 8.420 -0.078 RESID 125 (F): N 121.605 121.605 121.928 -0.323 RESID 125 (F): HA 4.511 4.511 4.431 0.080 RESID 125 (F): C 176.641 176.641 175.085 1.556 RESID 125 (F): CA 56.208 56.208 58.634 -2.426 RESID 125 (F): CB 38.709 38.709 40.525 -1.816 RESID 125 (F): H 7.806 7.806 7.557 0.249 RESID 126 (E): N 120.745 120.745 125.605 -4.860 RESID 126 (E): HA 4.217 4.217 4.265 -0.048 RESID 126 (E): C 179.341 179.341 177.467 1.874 RESID 126 (E): CA 55.994 55.994 56.270 -0.276 RESID 126 (E): CB 30.893 30.893 30.649 0.244 RESID 126 (E): H 8.452 8.452 8.057 0.395 RESID 127 (L): N 123.653 123.653 124.703 -1.050 RESID 127 (L): HA 4.004 4.004 4.146 -0.142 RESID 127 (L): C 179.438 179.438 178.155 1.283 RESID 127 (L): CA 58.474 58.474 58.105 0.368 RESID 127 (L): CB 43.065 43.065 42.161 0.904 RESID 127 (L): H 8.395 8.395 8.386 0.009 RESID 128 (H): N 116.073 116.073 118.460 -2.387 RESID 128 (H): HA 4.001 4.001 4.174 -0.173 RESID 128 (H): C 177.697 177.697 177.229 0.468 RESID 128 (H): CA 59.863 59.863 59.407 0.456 RESID 128 (H): CB 29.995 29.995 29.923 0.072 RESID 128 (H): H 8.911 8.911 8.680 0.231 RESID 129 (N): N 118.835 118.835 116.876 1.959 RESID 129 (N): HA 4.298 4.298 4.425 -0.127 RESID 129 (N): C 177.857 177.857 177.605 0.252 RESID 129 (N): CA 55.210 55.210 55.924 -0.714 RESID 129 (N): CB 38.223 38.223 38.134 0.089 RESID 129 (N): H 6.621 6.621 8.066 -1.445 RESID 130 (F): N 121.265 121.265 122.096 -0.831 RESID 130 (F): HA 4.265 4.265 4.519 -0.254 RESID 130 (F): C 177.165 177.165 176.638 0.527 RESID 130 (F): CA 61.025 61.025 62.254 -1.229 RESID 130 (F): CB 39.731 39.731 39.507 0.224 RESID 130 (F): H 7.787 7.787 8.846 -1.059 RESID 131 (R): N 119.461 119.461 119.241 0.220 RESID 131 (R): HA 3.468 3.468 4.149 -0.681 RESID 131 (R): C 178.925 178.925 178.129 0.796 RESID 131 (R): CA 59.998 59.998 59.107 0.891 RESID 131 (R): CB 30.125 30.125 29.636 0.489 RESID 131 (R): H 8.896 8.896 8.418 0.478 RESID 132 (A): N 121.581 121.581 122.317 -0.736 RESID 132 (A): HA 4.075 4.075 4.228 -0.153 RESID 132 (A): C 180.711 180.711 179.451 1.260 RESID 132 (A): CA 54.921 54.921 54.348 0.573 RESID 132 (A): CB 17.632 17.632 18.163 -0.530 RESID 132 (A): H 7.396 7.396 7.411 -0.015 RESID 133 (L): N 119.857 119.857 120.281 -0.424 RESID 133 (L): HA 4.048 4.048 4.086 -0.038 RESID 133 (L): C 179.789 179.789 178.243 1.546 RESID 133 (L): CA 57.419 57.419 57.934 -0.515 RESID 133 (L): CB 42.038 42.038 41.852 0.186 RESID 133 (L): H 7.583 7.583 8.185 -0.602 RESID 134 (C): N 115.570 115.570 115.894 -0.324 RESID 134 (C): HA 3.823 3.823 4.249 -0.426 RESID 134 (C): C 178.409 178.409 176.651 1.758 RESID 134 (C): CA 64.044 64.044 60.884 3.160 RESID 134 (C): CB 26.908 26.908 26.967 -0.059 RESID 134 (C): H 7.861 7.861 8.267 -0.406 RESID 135 (E): N 124.038 124.038 123.632 0.406 RESID 135 (E): HA 3.934 3.934 4.207 -0.273 RESID 135 (E): C 178.661 178.661 178.282 0.379 RESID 135 (E): CA 58.914 58.914 59.196 -0.282 RESID 135 (E): CB 29.255 29.255 29.557 -0.302 RESID 135 (E): H 7.791 7.791 7.689 0.102 RESID 136 (L): N 120.552 120.552 120.290 0.262 RESID 136 (L): HA 3.857 3.857 3.937 -0.080 RESID 136 (L): C 179.347 179.347 178.945 0.402 RESID 136 (L): CA 57.596 57.596 57.763 -0.167 RESID 136 (L): CB 41.456 41.456 42.117 -0.661 RESID 136 (L): H 7.440 7.440 8.063 -0.623 RESID 137 (E): N 114.580 114.580 118.001 -3.421 RESID 137 (E): HA 3.811 3.811 3.888 -0.077 RESID 137 (E): C 177.943 177.943 178.127 -0.184 RESID 137 (E): CA 56.935 56.935 58.408 -1.473 RESID 137 (E): CB 29.097 29.097 29.255 -0.158 RESID 137 (E): H 7.363 7.363 7.712 -0.349 RESID 138 (S): N 110.577 110.577 112.060 -1.483 RESID 138 (S): HA 4.103 4.103 4.281 -0.178 RESID 138 (S): C 175.808 175.808 176.211 -0.403 RESID 138 (S): CA 59.314 59.314 58.911 0.403 RESID 138 (S): CB 66.341 66.341 64.907 1.434 RESID 138 (S): H 7.731 7.731 7.967 -0.236 RESID 139 (G): N 112.370 112.370 111.966 0.404 RESID 139 (G): C 174.111 174.111 173.986 0.125 RESID 139 (G): CA 45.527 45.527 45.837 -0.310 RESID 139 (G): H 7.997 7.997 8.184 -0.187 RESID 140 (I): N 123.665 123.665 115.223 8.442 RESID 140 (I): HA 4.147 4.147 4.765 -0.618 RESID 140 (I): CA 58.157 58.157 57.367 0.790 RESID 140 (I): CB 38.769 38.769 39.743 -0.974 RESID 140 (I): H 8.039 8.039 7.240 0.799 RESID 141 (P): HA 4.039 4.039 4.526 -0.487 RESID 141 (P): C 178.482 178.482 176.756 1.726 RESID 141 (P): CA 62.804 62.804 62.756 0.048 RESID 141 (P): CB 31.975 31.975 31.687 0.288 RESID 142 (A): N 128.827 128.827 128.241 0.586 RESID 142 (A): HA 4.058 4.058 4.213 -0.155 RESID 142 (A): C 180.067 180.067 179.664 0.403 RESID 142 (A): CA 53.983 53.983 54.712 -0.729 RESID 142 (A): CB 18.781 18.781 18.913 -0.133 RESID 142 (A): H 9.166 9.166 9.422 -0.256 RESID 143 (A): N 118.038 118.038 119.804 -1.766 RESID 143 (A): HA 4.079 4.079 4.135 -0.056 RESID 143 (A): C 178.775 178.775 178.485 0.290 RESID 143 (A): CA 54.036 54.036 54.185 -0.149 RESID 143 (A): CB 18.655 18.655 18.749 -0.094 RESID 143 (A): H 8.494 8.494 8.332 0.162 RESID 144 (E): N 114.118 114.118 116.742 -2.624 RESID 144 (E): HA 4.397 4.397 4.530 -0.133 RESID 144 (E): C 176.061 176.061 175.517 0.544 RESID 144 (E): CA 54.972 54.972 55.848 -0.876 RESID 144 (E): CB 30.716 30.716 30.231 0.485 RESID 144 (E): H 7.722 7.722 7.880 -0.158 RESID 145 (S): N 113.079 113.079 112.832 0.247 RESID 145 (S): HA 4.591 4.591 4.834 -0.243 RESID 145 (S): C 173.880 173.880 173.512 0.368 RESID 145 (S): CA 57.641 57.641 56.453 1.188 RESID 145 (S): CB 64.948 64.948 66.108 -1.160 RESID 145 (S): H 7.335 7.335 7.543 -0.208 RESID 146 (Q): N 121.084 121.084 119.506 1.578 RESID 146 (Q): HA 4.507 4.507 4.766 -0.259 RESID 146 (Q): C 174.580 174.580 174.435 0.145 RESID 146 (Q): CA 54.282 54.282 54.320 -0.038 RESID 146 (Q): CB 31.119 31.119 31.717 -0.598 RESID 146 (Q): H 8.729 8.729 8.512 0.217 RESID 147 (I): N 125.168 125.168 127.195 -2.027 RESID 147 (I): HA 4.896 4.896 4.749 0.147 RESID 147 (I): C 175.032 175.032 174.075 0.957 RESID 147 (I): CA 59.471 59.471 60.633 -1.162 RESID 147 (I): CB 38.420 38.420 39.511 -1.091 RESID 147 (I): H 8.883 8.883 8.891 -0.008 RESID 148 (V): N 128.681 128.681 129.051 -0.370 RESID 148 (V): HA 4.450 4.450 4.921 -0.471 RESID 148 (V): C 174.563 174.563 172.978 1.585 RESID 148 (V): CA 60.788 60.788 59.840 0.948 RESID 148 (V): CB 34.290 34.290 35.939 -1.649 RESID 148 (V): H 9.540 9.540 9.217 0.323 RESID 149 (Y): N 126.782 126.782 128.683 -1.901 RESID 149 (Y): HA 4.954 4.954 4.933 0.021 RESID 149 (Y): C 174.821 174.821 174.414 0.407 RESID 149 (Y): CA 55.326 55.326 56.874 -1.548 RESID 149 (Y): CB 41.734 41.734 41.670 0.064 RESID 149 (Y): H 8.531 8.531 9.064 -0.533 RESID 150 (A): N 133.938 133.938 130.707 3.231 RESID 150 (A): HA 3.566 3.566 3.627 -0.061 RESID 150 (A): C 176.721 176.721 176.411 0.310 RESID 150 (A): CA 52.615 52.615 52.798 -0.183 RESID 150 (A): CB 15.629 15.629 16.721 -1.092 RESID 150 (A): H 8.859 8.859 9.030 -0.171 RESID 151 (E): N 106.551 106.551 112.734 -6.183 RESID 151 (E): HA 3.427 3.427 3.852 -0.425 RESID 151 (E): C 175.774 175.774 176.021 -0.247 RESID 151 (E): CA 57.574 57.574 57.798 -0.224 RESID 151 (E): CB 27.549 27.549 28.415 -0.866 RESID 151 (E): H 8.234 8.234 8.599 -0.365 RESID 152 (R): N 122.088 122.088 119.345 2.743 RESID 152 (R): HA 4.861 4.861 4.834 0.027 RESID 152 (R): CA 52.541 52.541 53.154 -0.613 RESID 152 (R): CB 31.736 31.736 31.592 0.144 RESID 152 (R): H 7.940 7.940 7.779 0.161 RESID 153 (P): HA 4.828 4.828 4.763 0.065 RESID 153 (P): C 177.060 177.060 176.514 0.546 RESID 153 (P): CA 61.661 61.661 62.524 -0.863 RESID 153 (P): CB 31.416 31.416 32.627 -1.211 RESID 154 (L): N 125.156 125.156 124.090 1.066 RESID 154 (L): HA 4.281 4.281 4.460 -0.179 RESID 154 (L): C 177.761 177.761 176.946 0.815 RESID 154 (L): CA 53.544 53.544 53.888 -0.344 RESID 154 (L): CB 39.677 39.677 40.037 -0.360 RESID 154 (L): H 8.886 8.886 8.187 0.699 RESID 155 (T): N 111.734 111.734 113.757 -2.023 RESID 155 (T): HA 4.334 4.334 4.358 -0.024 RESID 155 (T): C 174.355 174.355 175.303 -0.948 RESID 155 (T): CA 61.826 61.826 62.904 -1.078 RESID 155 (T): CB 69.814 69.814 69.774 0.040 RESID 155 (T): H 8.000 8.000 7.771 0.229 RESID 156 (D): N 121.645 121.645 124.548 -2.903 RESID 156 (D): HA 4.881 4.881 4.790 0.091 RESID 156 (D): CA 52.666 52.666 54.868 -2.202 RESID 156 (D): CB 40.535 40.535 41.394 -0.859 RESID 156 (D): H 7.662 7.662 8.622 -0.960 RESID 157 (N): HA 4.585 4.585 4.607 -0.022 RESID 157 (N): C 176.048 176.048 175.480 0.568 RESID 157 (N): CA 54.889 54.889 53.590 1.299 RESID 157 (N): CB 38.879 38.879 37.920 0.959 RESID 158 (H): N 116.116 116.116 119.144 -3.028 RESID 158 (H): HA 4.910 4.910 4.518 0.392 RESID 158 (H): C 174.432 174.432 174.809 -0.377 RESID 158 (H): CA 55.464 55.464 57.106 -1.642 RESID 158 (H): CB 28.919 28.919 29.462 -0.543 RESID 158 (H): H 8.422 8.422 8.437 -0.015 RESID 159 (R): N 120.591 120.591 117.959 2.632 RESID 159 (R): HA 4.292 4.292 4.605 -0.313 RESID 159 (R): C 176.068 176.068 174.780 1.288 RESID 159 (R): CA 54.829 54.829 54.819 0.010 RESID 159 (R): CB 31.660 31.660 34.194 -2.534 RESID 159 (R): H 7.092 7.092 7.557 -0.465 RESID 160 (S): N 118.074 118.074 116.194 1.880 RESID 160 (S): HA 4.947 4.947 5.002 -0.055 RESID 160 (S): C 176.459 176.459 175.584 0.875 RESID 160 (S): CA 56.232 56.232 57.215 -0.983 RESID 160 (S): CB 65.085 65.085 65.138 -0.052 RESID 160 (S): H 8.658 8.658 8.583 0.075 RESID 161 (L): N 119.816 119.816 121.006 -1.190 RESID 161 (L): HA 3.948 3.948 4.106 -0.158 RESID 161 (L): C 180.140 180.140 179.085 1.055 RESID 161 (L): CA 58.003 58.003 57.380 0.623 RESID 161 (L): CB 39.545 39.545 40.255 -0.710 RESID 161 (L): H 8.404 8.404 8.242 0.162 RESID 162 (A): N 119.775 119.775 120.460 -0.685 RESID 162 (A): HA 4.034 4.034 4.072 -0.038 RESID 162 (A): C 182.331 182.331 180.176 2.155 RESID 162 (A): CA 54.506 54.506 54.830 -0.324 RESID 162 (A): CB 17.924 17.924 18.149 -0.226 RESID 162 (A): H 8.637 8.637 7.968 0.669 RESID 163 (S): N 116.587 116.587 114.761 1.826 RESID 163 (S): HA 4.076 4.076 4.208 -0.132 RESID 163 (S): C 177.404 177.404 175.051 2.353 RESID 163 (S): CA 60.665 60.665 61.156 -0.491 RESID 163 (S): CB 62.215 62.215 63.165 -0.950 RESID 163 (S): H 8.140 8.140 7.887 0.253 RESID 164 (Y): N 120.891 120.891 117.703 3.188 RESID 164 (Y): HA 4.465 4.465 4.490 -0.025 RESID 164 (Y): C 175.911 175.911 176.397 -0.486 RESID 164 (Y): CA 59.970 59.970 58.108 1.862 RESID 164 (Y): CB 39.150 39.150 38.978 0.172 RESID 164 (Y): H 7.635 7.635 7.598 0.037 RESID 165 (G): N 106.365 106.365 107.416 -1.051 RESID 165 (G): C 173.834 173.834 174.788 -0.954 RESID 165 (G): CA 44.773 44.773 45.087 -0.314 RESID 165 (G): H 7.868 7.868 7.758 0.110 RESID 166 (L): N 119.882 119.882 122.275 -2.393 RESID 166 (L): HA 3.905 3.905 4.270 -0.365 RESID 166 (L): C 175.688 175.688 177.309 -1.621 RESID 166 (L): CA 55.780 55.780 54.024 1.756 RESID 166 (L): CB 42.281 42.281 39.052 3.229 RESID 166 (L): H 6.595 6.595 7.859 -1.264 RESID 167 (K): N 119.566 119.566 123.519 -3.953 RESID 167 (K): HA 4.447 4.447 4.287 0.160 RESID 167 (K): C 174.800 174.800 176.156 -1.356 RESID 167 (K): CA 53.843 53.843 55.857 -2.014 RESID 167 (K): CB 35.493 35.493 33.418 2.075 RESID 167 (K): H 8.570 8.570 7.906 0.664 RESID 168 (D): N 116.485 116.485 120.502 -4.017 RESID 168 (D): HA 4.140 4.140 4.357 -0.217 RESID 168 (D): C 177.544 177.544 177.822 -0.278 RESID 168 (D): CA 56.207 56.207 56.313 -0.106 RESID 168 (D): CB 42.007 42.007 40.653 1.354 RESID 168 (D): H 8.054 8.054 8.417 -0.363 RESID 169 (G): N 114.942 114.942 114.744 0.198 RESID 169 (G): C 175.186 175.186 174.628 0.558 RESID 169 (G): CA 44.889 44.889 44.806 0.083 RESID 169 (G): H 9.146 9.146 8.940 0.206 RESID 170 (D): N 122.110 122.110 122.264 -0.154 RESID 170 (D): HA 4.731 4.731 4.857 -0.126 RESID 170 (D): C 174.550 174.550 175.063 -0.513 RESID 170 (D): CA 54.913 54.913 54.008 0.905 RESID 170 (D): CB 42.308 42.308 42.211 0.097 RESID 170 (D): H 8.001 8.001 8.055 -0.054 RESID 171 (V): N 117.379 117.379 121.362 -3.983 RESID 171 (V): HA 5.072 5.072 4.939 0.133 RESID 171 (V): C 176.316 176.316 175.792 0.524 RESID 171 (V): CA 59.735 59.735 60.977 -1.242 RESID 171 (V): CB 34.001 34.001 33.801 0.200 RESID 171 (V): H 7.962 7.962 8.329 -0.367 RESID 172 (V): N 122.434 122.434 126.081 -3.647 RESID 172 (V): HA 4.660 4.660 4.528 0.132 RESID 172 (V): C 173.454 173.454 174.709 -1.255 RESID 172 (V): CA 59.462 59.462 61.066 -1.604 RESID 172 (V): CB 34.809 34.809 34.720 0.089 RESID 172 (V): H 8.931 8.931 9.063 -0.132 RESID 173 (I): N 124.245 124.245 124.168 0.077 RESID 173 (I): HA 5.041 5.041 4.986 0.055 RESID 173 (I): C 174.643 174.643 174.160 0.483 RESID 173 (I): CA 59.098 59.098 59.833 -0.735 RESID 173 (I): CB 39.799 39.799 41.033 -1.234 RESID 173 (I): H 8.647 8.647 9.092 -0.445 RESID 174 (L): N 129.949 129.949 128.304 1.645 RESID 174 (L): HA 5.218 5.218 5.117 0.101 RESID 174 (L): C 175.100 175.100 174.372 0.728 RESID 174 (L): CA 53.187 53.187 53.391 -0.204 RESID 174 (L): CB 45.157 45.157 45.528 -0.371 RESID 174 (L): H 8.906 8.906 9.185 -0.279 RESID 175 (R): N 124.110 124.110 125.536 -1.426 RESID 175 (R): HA 5.037 5.037 5.167 -0.130 RESID 175 (R): C 174.849 174.849 175.064 -0.215 RESID 175 (R): CA 54.087 54.087 54.672 -0.585 RESID 175 (R): CB 32.882 32.882 32.449 0.433 RESID 175 (R): H 8.995 8.995 9.079 -0.084 N HA C CA CB H RESID 96 (I): 5.635 -0.775 1.653 0.440 -3.538 -0.603 RESID 97 (E): 4.745 -0.567 2.016 1.279 -2.977 -0.775 RESID 98 (G): 1.355 ----- 0.794 0.327 ----- -0.073 RESID 99 (R): -3.465 -0.513 -0.114 -1.325 -0.418 -0.561 RESID 100 (H): 0.969 0.068 2.347 -0.004 0.471 -0.246 RESID 101 (M): 3.314 -0.231 -0.731 -0.162 -0.921 -0.477 RESID 102 (L): 2.344 -0.409 1.987 0.021 -1.702 -0.020 RESID 103 (L): -0.933 -0.133 0.528 -0.769 -1.561 -0.576 RESID 104 (T): 1.061 -0.459 -1.285 0.528 -0.442 -0.459 RESID 105 (V): 1.913 -0.298 0.911 -0.512 -1.506 -0.008 RESID 106 (Y): -2.318 -0.058 0.700 0.217 -1.028 -0.617 RESID 107 (C): -4.329 0.350 1.112 -0.283 -0.406 -0.216 RESID 108 (V): -2.088 0.388 2.341 -0.199 -0.432 -0.426 RESID 109 (R): -1.554 -0.875 1.959 1.943 -2.278 -0.124 RESID 110 (R): -2.042 -0.076 -0.002 -0.347 -0.876 0.319 RESID 111 (D): -2.210 -0.368 0.746 -0.031 -1.013 -0.633 RESID 112 (L): -4.593 -0.228 0.760 0.837 -1.387 0.283 RESID 113 (S): 3.771 -0.167 -1.672 0.609 0.399 0.257 RESID 114 (E): -1.867 0.870 1.545 -2.072 2.663 0.418 RESID 115 (V): -2.634 -0.132 -0.614 -0.258 -0.716 -0.030 RESID 116 (T): -1.496 0.038 0.126 0.257 0.852 0.039 RESID 117 (F): -1.457 -0.195 -0.259 -0.540 -1.364 -0.178 RESID 118 (S): -1.089 0.029 0.533 -0.373 -0.890 -0.042 RESID 119 (L): 0.300 -0.150 -0.588 -0.565 0.436 0.027 RESID 120 (Q): 1.940 -0.233 0.582 -1.093 -0.722 0.021 RESID 121 (V): -0.130 0.086 -0.329 -1.358 -0.423 -0.113 RESID 122 (D): 0.398 -0.298 -0.801 -0.678 -1.511 -2.142 RESID 123 (A): 0.533 -0.354 -1.294 -0.153 -0.355 -0.237 RESID 124 (D): -3.320 -0.099 1.473 1.283 -0.668 -0.078 RESID 125 (F): -0.323 0.080 1.556 -2.426 -1.816 0.249 RESID 126 (E): -4.860 -0.048 1.874 -0.276 0.244 0.395 RESID 127 (L): -1.050 -0.142 1.283 0.368 0.904 0.009 RESID 128 (H): -2.387 -0.173 0.468 0.456 0.072 0.231 RESID 129 (N): 1.959 -0.127 0.252 -0.714 0.089 -1.445 RESID 130 (F): -0.831 -0.254 0.527 -1.229 0.224 -1.059 RESID 131 (R): 0.220 -0.681 0.796 0.891 0.489 0.478 RESID 132 (A): -0.736 -0.153 1.260 0.573 -0.530 -0.015 RESID 133 (L): -0.424 -0.038 1.546 -0.515 0.186 -0.602 RESID 134 (C): -0.324 -0.426 1.758 3.160 -0.059 -0.406 RESID 135 (E): 0.406 -0.273 0.379 -0.282 -0.302 0.102 RESID 136 (L): 0.262 -0.080 0.402 -0.167 -0.661 -0.623 RESID 137 (E): -3.421 -0.077 -0.184 -1.473 -0.158 -0.349 RESID 138 (S): -1.483 -0.178 -0.403 0.403 1.434 -0.236 RESID 139 (G): 0.404 ----- 0.125 -0.310 ----- -0.187 RESID 140 (I): 8.442 -0.618 ----- 0.790 -0.974 0.799 RESID 141 (P): ----- -0.487 1.726 0.048 0.288 ----- RESID 142 (A): 0.586 -0.155 0.403 -0.729 -0.133 -0.256 RESID 143 (A): -1.766 -0.056 0.290 -0.149 -0.094 0.162 RESID 144 (E): -2.624 -0.133 0.544 -0.876 0.485 -0.158 RESID 145 (S): 0.247 -0.243 0.368 1.188 -1.160 -0.208 RESID 146 (Q): 1.578 -0.259 0.145 -0.038 -0.598 0.217 RESID 147 (I): -2.027 0.147 0.957 -1.162 -1.091 -0.008 RESID 148 (V): -0.370 -0.471 1.585 0.948 -1.649 0.323 RESID 149 (Y): -1.901 0.021 0.407 -1.548 0.064 -0.533 RESID 150 (A): 3.231 -0.061 0.310 -0.183 -1.092 -0.171 RESID 151 (E): -6.183 -0.425 -0.247 -0.224 -0.866 -0.365 RESID 152 (R): 2.743 0.027 ----- -0.613 0.144 0.161 RESID 153 (P): ----- 0.065 0.546 -0.863 -1.211 ----- RESID 154 (L): 1.066 -0.179 0.815 -0.344 -0.360 0.699 RESID 155 (T): -2.023 -0.024 -0.948 -1.078 0.040 0.229 RESID 156 (D): -2.903 0.091 ----- -2.202 -0.859 -0.960 RESID 157 (N): ----- -0.022 0.568 1.299 0.959 ----- RESID 158 (H): -3.028 0.392 -0.377 -1.642 -0.543 -0.015 RESID 159 (R): 2.632 -0.313 1.288 0.010 -2.534 -0.465 RESID 160 (S): 1.880 -0.055 0.875 -0.983 -0.052 0.075 RESID 161 (L): -1.190 -0.158 1.055 0.623 -0.710 0.162 RESID 162 (A): -0.685 -0.038 2.155 -0.324 -0.226 0.669 RESID 163 (S): 1.826 -0.132 2.353 -0.491 -0.950 0.253 RESID 164 (Y): 3.188 -0.025 -0.486 1.862 0.172 0.037 RESID 165 (G): -1.051 ----- -0.954 -0.314 ----- 0.110 RESID 166 (L): -2.393 -0.365 -1.621 1.756 3.229 -1.264 RESID 167 (K): -3.953 0.160 -1.356 -2.014 2.075 0.664 RESID 168 (D): -4.017 -0.217 -0.278 -0.106 1.354 -0.363 RESID 169 (G): 0.198 ----- 0.558 0.083 ----- 0.206 RESID 170 (D): -0.154 -0.126 -0.513 0.905 0.097 -0.054 RESID 171 (V): -3.983 0.133 0.524 -1.242 0.200 -0.367 RESID 172 (V): -3.647 0.132 -1.255 -1.604 0.089 -0.132 RESID 173 (I): 0.077 0.055 0.483 -0.735 -1.234 -0.445 RESID 174 (L): 1.645 0.101 0.728 -0.204 -0.371 -0.279 RESID 175 (R): -1.426 -0.130 -0.215 -0.585 0.433 -0.084 DATA CS_STAT_INFO N RMS: 2.592 ppm Count: 77 Average Difference: 0.465 +/- 2.567 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 84 Average Difference: 0.116 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.106 ppm Count: 78 Average Difference: -0.490 +/- 0.998 ppm DATA CS_STAT_INFO CA RMS: 1.002 ppm Count: 81 Average Difference: 0.178 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 1.156 ppm Count: 77 Average Difference: 0.394 +/- 1.094 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 77 Average Difference: 0.157 +/- 0.480 ppm