For BMRB entry 25652: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 43 (D): N 121.087 121.087 118.976 2.111 RESID 43 (D): HA 4.685 4.685 4.693 -0.008 RESID 43 (D): CB 41.399 41.399 41.419 -0.020 RESID 43 (D): H 8.570 8.570 7.960 0.610 RESID 44 (S): HA 4.431 4.431 4.572 -0.141 RESID 44 (S): CA 59.142 59.142 57.211 1.931 RESID 44 (S): CB 63.641 63.641 65.287 -1.645 RESID 45 (K): N 122.562 122.562 122.432 0.130 RESID 45 (K): HA 4.300 4.300 4.461 -0.161 RESID 45 (K): CA 56.486 56.486 55.920 0.565 RESID 45 (K): CB 33.111 33.111 30.652 2.459 RESID 45 (K): H 8.244 8.244 8.757 -0.513 RESID 46 (K): N 121.127 121.127 120.412 0.715 RESID 46 (K): HA 4.306 4.306 4.098 0.208 RESID 46 (K): CA 56.900 56.900 57.453 -0.553 RESID 46 (K): CB 33.124 33.124 32.037 1.087 RESID 46 (K): H 8.047 8.047 7.961 0.086 RESID 47 (F): N 120.886 120.886 117.529 3.357 RESID 47 (F): HA 4.654 4.654 4.329 0.325 RESID 47 (F): CA 57.787 57.787 59.207 -1.420 RESID 47 (F): CB 39.565 39.565 38.569 0.996 RESID 47 (F): H 8.164 8.164 7.958 0.206 RESID 48 (K): N 123.526 123.526 117.345 6.181 RESID 48 (K): HA 4.342 4.342 4.628 -0.286 RESID 48 (K): CA 56.796 56.796 55.096 1.700 RESID 48 (K): CB 32.662 32.662 35.644 -2.982 RESID 48 (K): H 8.210 8.210 7.472 0.738 RESID 49 (G): N 109.273 109.273 108.374 0.899 RESID 49 (G): CA 45.490 45.490 45.745 -0.255 RESID 49 (G): H 7.874 7.874 8.370 -0.496 RESID 50 (D): N 120.470 120.470 116.739 3.731 RESID 50 (D): HA 4.692 4.692 4.810 -0.118 RESID 50 (D): CA 54.661 54.661 52.591 2.070 RESID 50 (D): CB 41.523 41.523 43.211 -1.688 RESID 50 (D): H 8.232 8.232 7.903 0.329 RESID 51 (S): N 116.640 116.640 113.760 2.880 RESID 51 (S): HA 4.469 4.469 4.369 0.100 RESID 51 (S): CA 58.951 58.951 60.781 -1.830 RESID 51 (S): CB 63.803 63.803 63.485 0.318 RESID 51 (S): H 8.352 8.352 8.767 -0.415 RESID 52 (R): N 122.697 122.697 118.652 4.045 RESID 52 (R): HA 4.484 4.484 4.532 -0.048 RESID 52 (R): CB 30.781 30.781 29.749 1.032 RESID 52 (R): H 8.365 8.365 8.046 0.319 RESID 53 (S): N 116.356 116.356 112.797 3.559 RESID 53 (S): HA 4.514 4.514 4.785 -0.271 RESID 53 (S): CA 58.530 58.530 56.888 1.642 RESID 53 (S): CB 63.965 63.965 64.710 -0.745 RESID 53 (S): H 8.223 8.223 7.900 0.323 RESID 54 (A): N 125.938 125.938 121.460 4.478 RESID 54 (A): HA 4.446 4.446 4.944 -0.498 RESID 54 (A): CA 52.866 52.866 51.413 1.453 RESID 54 (A): CB 19.507 19.507 20.856 -1.349 RESID 54 (A): H 8.299 8.299 7.989 0.310 RESID 55 (G): N 107.428 107.428 108.134 -0.706 RESID 55 (G): CA 45.222 45.222 45.545 -0.323 RESID 55 (G): H 8.288 8.288 8.689 -0.401 RESID 56 (V): N 120.989 120.989 119.181 1.808 RESID 56 (V): HA 4.325 4.325 3.749 0.576 RESID 56 (V): CA 59.819 59.819 60.800 -0.981 RESID 56 (V): CB 32.706 32.706 32.660 0.047 RESID 56 (V): H 7.907 7.907 7.425 0.482 RESID 57 (P): HA 4.532 4.532 4.500 0.032 RESID 57 (P): CA 64.641 64.641 63.727 0.914 RESID 57 (P): CB 32.303 32.303 32.182 0.121 RESID 58 (S): N 114.115 114.115 114.682 -0.567 RESID 58 (S): HA 4.627 4.627 4.287 0.340 RESID 58 (S): CA 55.867 55.867 57.925 -2.058 RESID 58 (S): CB 65.207 65.207 63.638 1.569 RESID 58 (S): H 6.755 6.755 7.925 -1.170 RESID 59 (R): N 119.824 119.824 123.821 -3.997 RESID 59 (R): HA 4.302 4.302 4.579 -0.277 RESID 59 (R): CA 57.805 57.805 55.665 2.140 RESID 59 (R): CB 31.074 31.074 29.818 1.256 RESID 59 (R): H 8.697 8.697 8.794 -0.097 RESID 60 (V): N 119.347 119.347 119.524 -0.177 RESID 60 (V): HA 4.869 4.869 5.085 -0.216 RESID 60 (V): CA 61.650 61.650 61.393 0.257 RESID 60 (V): CB 32.124 32.124 34.340 -2.216 RESID 60 (V): H 8.803 8.803 7.332 1.471 RESID 61 (I): N 129.046 129.046 126.472 2.574 RESID 61 (I): HA 4.588 4.588 4.619 -0.031 RESID 61 (I): CA 59.142 59.142 60.058 -0.916 RESID 61 (I): CB 40.346 40.346 42.512 -2.166 RESID 61 (I): H 9.495 9.495 9.213 0.282 RESID 62 (H): N 128.103 128.103 124.361 3.742 RESID 62 (H): HA 5.024 5.024 5.411 -0.387 RESID 62 (H): CB 34.318 34.318 33.492 0.826 RESID 62 (H): H 9.304 9.304 9.387 -0.083 RESID 63 (I): N 127.360 127.360 123.799 3.561 RESID 63 (I): HA 4.783 4.783 4.278 0.505 RESID 63 (I): CA 59.605 59.605 59.722 -0.117 RESID 63 (I): CB 40.247 40.247 41.004 -0.757 RESID 63 (I): H 8.587 8.587 8.438 0.149 RESID 64 (R): N 122.183 122.183 124.774 -2.591 RESID 64 (R): HA 4.866 4.866 4.749 0.117 RESID 64 (R): CA 53.976 53.976 54.659 -0.683 RESID 64 (R): CB 34.097 34.097 33.989 0.108 RESID 64 (R): H 8.607 8.607 8.548 0.059 RESID 65 (K): N 114.245 114.245 119.120 -4.875 RESID 65 (K): HA 3.837 3.837 3.904 -0.067 RESID 65 (K): CA 56.689 56.689 57.247 -0.558 RESID 65 (K): CB 29.283 29.283 30.737 -1.454 RESID 65 (K): H 8.468 8.468 8.351 0.117 RESID 66 (L): N 115.973 115.973 121.580 -5.607 RESID 66 (L): HA 4.104 4.104 4.145 -0.041 RESID 66 (L): CA 53.570 53.570 54.715 -1.145 RESID 66 (L): CB 41.907 41.907 42.476 -0.569 RESID 66 (L): H 7.784 7.784 7.415 0.369 RESID 67 (P): HA 4.517 4.517 4.457 0.060 RESID 67 (P): CA 62.355 62.355 62.668 -0.313 RESID 68 (I): N 121.007 121.007 119.141 1.866 RESID 68 (I): HA 3.922 3.922 4.000 -0.078 RESID 68 (I): CA 63.187 63.187 63.408 -0.222 RESID 68 (I): CB 38.439 38.439 39.084 -0.645 RESID 68 (I): H 8.387 8.387 8.401 -0.014 RESID 69 (D): N 117.859 117.859 120.222 -2.363 RESID 69 (D): HA 4.578 4.578 4.504 0.074 RESID 69 (D): CA 53.588 53.588 54.774 -1.186 RESID 69 (D): CB 39.613 39.613 40.096 -0.483 RESID 69 (D): H 8.363 8.363 8.396 -0.033 RESID 70 (V): N 117.787 117.787 120.715 -2.928 RESID 70 (V): HA 4.051 4.051 4.194 -0.143 RESID 70 (V): CA 62.118 62.118 62.148 -0.030 RESID 70 (V): CB 32.002 32.002 33.733 -1.731 RESID 70 (V): H 7.002 7.002 7.586 -0.584 RESID 71 (T): N 115.673 115.673 117.432 -1.759 RESID 71 (T): HA 4.700 4.700 4.693 0.007 RESID 71 (T): CA 60.279 60.279 60.026 0.253 RESID 71 (T): CB 72.639 72.639 71.561 1.078 RESID 71 (T): H 8.138 8.138 8.144 -0.006 RESID 72 (E): N 121.506 121.506 120.366 1.140 RESID 72 (E): HA 3.951 3.951 4.129 -0.178 RESID 72 (E): CA 61.505 61.505 60.077 1.428 RESID 72 (E): CB 29.110 29.110 29.239 -0.129 RESID 72 (E): H 9.653 9.653 8.842 0.811 RESID 73 (G): N 104.499 104.499 106.380 -1.881 RESID 73 (G): CA 47.190 47.190 46.633 0.557 RESID 73 (G): H 8.802 8.802 7.818 0.984 RESID 74 (E): N 121.341 121.341 122.393 -1.052 RESID 74 (E): HA 4.021 4.021 4.204 -0.183 RESID 74 (E): CA 59.269 59.269 58.809 0.461 RESID 74 (E): CB 30.860 30.860 29.303 1.557 RESID 74 (E): H 7.631 7.631 7.669 -0.038 RESID 75 (V): N 119.029 119.029 119.067 -0.038 RESID 75 (V): HA 3.503 3.503 3.703 -0.200 RESID 75 (V): CA 66.940 66.940 65.732 1.208 RESID 75 (V): CB 31.332 31.332 31.451 -0.119 RESID 75 (V): H 7.454 7.454 7.307 0.147 RESID 76 (I): N 118.098 118.098 117.997 0.101 RESID 76 (I): HA 3.591 3.591 3.773 -0.182 RESID 76 (I): CA 66.091 66.091 64.244 1.847 RESID 76 (I): CB 38.465 38.465 38.089 0.376 RESID 76 (I): H 8.381 8.381 7.343 1.038 RESID 77 (S): N 113.730 113.730 116.674 -2.944 RESID 77 (S): HA 4.101 4.101 4.294 -0.193 RESID 77 (S): CA 62.431 62.431 61.815 0.617 RESID 77 (S): CB 63.006 63.006 63.173 -0.167 RESID 77 (S): H 7.890 7.890 8.092 -0.202 RESID 78 (L): N 119.724 119.724 116.121 3.603 RESID 78 (L): HA 4.342 4.342 4.611 -0.269 RESID 78 (L): CA 56.973 56.973 55.982 0.991 RESID 78 (L): CB 42.811 42.811 41.992 0.819 RESID 78 (L): H 7.518 7.518 7.429 0.089 RESID 79 (G): N 102.110 102.110 105.305 -3.195 RESID 79 (G): CA 46.081 46.081 44.938 1.143 RESID 79 (G): H 7.949 7.949 7.566 0.383 RESID 80 (L): N 119.851 119.851 122.419 -2.568 RESID 80 (L): HA 4.661 4.661 4.863 -0.202 RESID 80 (L): CA 57.847 57.847 57.258 0.589 RESID 80 (L): CB 40.388 40.388 40.577 -0.189 RESID 80 (L): H 7.163 7.163 7.601 -0.438 RESID 81 (P): HA 4.127 4.127 4.126 0.001 RESID 81 (P): CA 64.817 64.817 65.268 -0.451 RESID 81 (P): CB 30.745 30.745 30.806 -0.061 RESID 82 (F): N 112.312 112.312 116.772 -4.460 RESID 82 (F): HA 4.491 4.491 4.710 -0.219 RESID 82 (F): CA 58.225 58.225 58.389 -0.164 RESID 82 (F): CB 40.814 40.814 39.568 1.246 RESID 82 (F): H 7.780 7.780 7.734 0.046 RESID 83 (G): N 106.373 106.373 105.051 1.322 RESID 83 (G): CA 45.626 45.626 44.522 1.104 RESID 83 (G): H 7.619 7.619 7.582 0.037 RESID 84 (K): N 118.665 118.665 121.130 -2.465 RESID 84 (K): HA 4.495 4.495 4.318 0.177 RESID 84 (K): CA 55.108 55.108 55.965 -0.856 RESID 84 (K): CB 34.061 34.061 32.970 1.091 RESID 84 (K): H 7.477 7.477 8.446 -0.969 RESID 85 (V): N 126.117 126.117 127.993 -1.876 RESID 85 (V): HA 4.669 4.669 4.544 0.125 RESID 85 (V): CA 61.950 61.950 62.651 -0.701 RESID 85 (V): CB 32.297 32.297 33.614 -1.317 RESID 85 (V): H 8.229 8.229 8.542 -0.313 RESID 86 (T): N 119.090 119.090 122.039 -2.949 RESID 86 (T): HA 4.322 4.322 4.578 -0.256 RESID 86 (T): CA 62.949 62.949 60.904 2.045 RESID 86 (T): CB 68.640 68.640 69.580 -0.940 RESID 86 (T): H 9.217 9.217 9.144 0.073 RESID 87 (N): N 117.616 117.616 118.372 -0.756 RESID 87 (N): HA 4.837 4.837 5.061 -0.224 RESID 87 (N): CA 52.570 52.570 52.676 -0.106 RESID 87 (N): CB 41.273 41.273 42.201 -0.928 RESID 87 (N): H 7.933 7.933 7.872 0.061 RESID 88 (L): N 121.922 121.922 121.286 0.636 RESID 88 (L): HA 4.994 4.994 4.989 0.005 RESID 88 (L): CA 54.684 54.684 54.623 0.061 RESID 88 (L): CB 46.206 46.206 46.113 0.093 RESID 88 (L): H 8.571 8.571 8.429 0.142 RESID 89 (L): N 125.206 125.206 125.564 -0.358 RESID 89 (L): HA 4.831 4.831 4.843 -0.012 RESID 89 (L): CA 54.525 54.525 54.163 0.362 RESID 89 (L): CB 45.934 45.934 46.342 -0.408 RESID 89 (L): H 8.868 8.868 9.197 -0.329 RESID 90 (M): N 126.444 126.444 125.109 1.335 RESID 90 (M): HA 4.774 4.774 4.553 0.221 RESID 90 (M): CA 54.733 54.733 54.879 -0.146 RESID 90 (M): CB 33.348 33.348 32.106 1.242 RESID 90 (M): H 9.340 9.340 8.536 0.804 RESID 91 (L): N 126.055 126.055 127.136 -1.081 RESID 91 (L): HA 4.759 4.759 4.485 0.274 RESID 91 (L): CA 52.898 52.898 53.938 -1.040 RESID 91 (L): CB 40.799 40.799 42.319 -1.520 RESID 91 (L): H 8.395 8.395 8.258 0.137 RESID 92 (K): N 124.396 124.396 120.617 3.779 RESID 92 (K): HA 4.109 4.109 4.081 0.028 RESID 92 (K): CA 59.587 59.587 57.661 1.926 RESID 92 (K): CB 32.239 32.239 32.404 -0.165 RESID 92 (K): H 8.366 8.366 7.966 0.400 RESID 93 (G): N 108.853 108.853 108.912 -0.059 RESID 93 (G): CA 45.968 45.968 45.245 0.723 RESID 93 (G): H 8.939 8.939 8.597 0.342 RESID 94 (K): N 115.629 115.629 120.285 -4.656 RESID 94 (K): HA 4.499 4.499 4.599 -0.100 RESID 94 (K): CA 54.376 54.376 54.384 -0.008 RESID 94 (K): CB 33.466 33.466 35.219 -1.753 RESID 94 (K): H 7.354 7.354 7.763 -0.409 RESID 95 (N): N 115.799 115.799 121.428 -5.629 RESID 95 (N): HA 4.482 4.482 4.720 -0.238 RESID 95 (N): CA 54.504 54.504 53.744 0.760 RESID 95 (N): CB 37.098 37.098 37.715 -0.617 RESID 95 (N): H 8.106 8.106 8.914 -0.808 RESID 96 (Q): N 113.336 113.336 119.638 -6.302 RESID 96 (Q): HA 5.210 5.210 5.227 -0.017 RESID 96 (Q): CB 35.874 35.874 33.305 2.569 RESID 96 (Q): H 7.354 7.354 7.775 -0.421 RESID 97 (A): N 119.398 119.398 122.231 -2.833 RESID 97 (A): HA 4.925 4.925 4.959 -0.034 RESID 97 (A): CA 51.566 51.566 50.788 0.778 RESID 97 (A): CB 24.215 24.215 22.523 1.692 RESID 97 (A): H 8.647 8.647 8.251 0.396 RESID 98 (F): N 116.037 116.037 116.751 -0.714 RESID 98 (F): HA 5.837 5.837 5.719 0.118 RESID 98 (F): CA 55.795 55.795 56.757 -0.962 RESID 98 (F): CB 43.495 43.495 43.843 -0.348 RESID 98 (F): H 9.084 9.084 8.663 0.421 RESID 99 (I): N 118.305 118.305 114.002 4.303 RESID 99 (I): HA 4.764 4.764 4.960 -0.196 RESID 99 (I): CA 60.096 60.096 59.776 0.320 RESID 99 (I): CB 42.405 42.405 42.655 -0.250 RESID 99 (I): H 9.122 9.122 9.126 -0.004 RESID 100 (E): N 127.259 127.259 122.234 5.025 RESID 100 (E): HA 5.036 5.036 5.232 -0.196 RESID 100 (E): CA 54.651 54.651 54.344 0.307 RESID 100 (E): CB 33.823 33.823 33.780 0.043 RESID 100 (E): H 8.492 8.492 8.657 -0.165 RESID 101 (M): N 123.186 123.186 123.492 -0.306 RESID 101 (M): HA 5.744 5.744 4.975 0.769 RESID 101 (M): CA 52.032 52.032 53.068 -1.036 RESID 101 (M): CB 32.623 32.623 32.400 0.223 RESID 101 (M): H 8.879 8.879 9.043 -0.164 RESID 102 (N): N 116.695 116.695 120.118 -3.423 RESID 102 (N): HA 4.392 4.392 4.629 -0.237 RESID 102 (N): CA 56.592 56.592 55.792 0.800 RESID 102 (N): CB 37.748 37.748 39.993 -2.245 RESID 102 (N): H 9.131 9.131 8.956 0.175 RESID 103 (T): N 104.623 104.623 109.998 -5.375 RESID 103 (T): HA 4.817 4.817 4.602 0.215 RESID 103 (T): CA 58.908 58.908 59.822 -0.914 RESID 103 (T): CB 72.994 72.994 71.959 1.035 RESID 103 (T): H 7.326 7.326 7.547 -0.221 RESID 104 (E): N 122.574 122.574 124.229 -1.655 RESID 104 (E): HA 3.933 3.933 3.959 -0.026 RESID 104 (E): CA 60.193 60.193 59.948 0.245 RESID 104 (E): CB 29.434 29.434 29.473 -0.039 RESID 104 (E): H 9.370 9.370 9.113 0.257 RESID 105 (E): N 120.124 120.124 117.989 2.135 RESID 105 (E): HA 4.203 4.203 4.150 0.053 RESID 105 (E): CA 60.277 60.277 58.947 1.330 RESID 105 (E): CB 29.233 29.233 29.054 0.179 RESID 105 (E): H 8.726 8.726 8.653 0.073 RESID 106 (A): N 124.279 124.279 123.335 0.944 RESID 106 (A): HA 4.282 4.282 4.501 -0.219 RESID 106 (A): CA 55.261 55.261 54.888 0.373 RESID 106 (A): CB 19.789 19.789 18.498 1.291 RESID 106 (A): H 8.367 8.367 8.095 0.272 RESID 107 (A): N 118.758 118.758 121.083 -2.325 RESID 107 (A): HA 4.071 4.071 4.107 -0.036 RESID 107 (A): CA 55.747 55.747 54.906 0.841 RESID 107 (A): CB 19.544 19.544 18.783 0.761 RESID 107 (A): H 7.457 7.457 7.786 -0.329 RESID 108 (N): N 116.774 116.774 116.855 -0.081 RESID 108 (N): HA 4.725 4.725 4.785 -0.060 RESID 108 (N): CB 39.644 39.644 38.327 1.317 RESID 108 (N): H 8.988 8.988 8.615 0.373 RESID 109 (T): N 116.907 116.907 116.981 -0.074 RESID 109 (T): HA 3.959 3.959 4.096 -0.137 RESID 109 (T): CA 66.836 66.836 66.511 0.325 RESID 109 (T): CB 68.762 68.762 68.797 -0.035 RESID 109 (T): H 8.602 8.602 8.258 0.344 RESID 110 (M): N 123.180 123.180 122.449 0.731 RESID 110 (M): HA 2.229 2.229 2.907 -0.678 RESID 110 (M): CA 59.188 59.188 59.421 -0.233 RESID 110 (M): CB 32.869 32.869 32.260 0.609 RESID 110 (M): H 7.807 7.807 7.780 0.027 RESID 111 (V): N 118.497 118.497 118.086 0.411 RESID 111 (V): HA 3.315 3.315 3.490 -0.175 RESID 111 (V): CA 67.388 67.388 66.490 0.898 RESID 111 (V): CB 31.339 31.339 30.944 0.395 RESID 111 (V): H 8.292 8.292 7.688 0.604 RESID 112 (N): N 118.524 118.524 117.163 1.361 RESID 112 (N): HA 4.395 4.395 4.472 -0.077 RESID 112 (N): CA 56.745 56.745 55.683 1.062 RESID 112 (N): CB 38.347 38.347 38.561 -0.214 RESID 112 (N): H 8.346 8.346 7.814 0.532 RESID 113 (Y): N 123.463 123.463 119.383 4.080 RESID 113 (Y): HA 4.102 4.102 4.322 -0.220 RESID 113 (Y): CA 62.422 62.422 61.444 0.978 RESID 113 (Y): CB 38.682 38.682 39.518 -0.836 RESID 113 (Y): H 8.316 8.316 7.473 0.843 RESID 114 (Y): N 116.024 116.024 117.100 -1.076 RESID 114 (Y): HA 5.264 5.264 4.721 0.543 RESID 114 (Y): CA 59.510 59.510 59.303 0.207 RESID 114 (Y): CB 37.319 37.319 37.315 0.005 RESID 114 (Y): H 7.899 7.899 8.087 -0.188 RESID 115 (T): N 113.313 113.313 112.354 0.959 RESID 115 (T): HA 4.379 4.379 4.251 0.128 RESID 115 (T): CA 65.104 65.104 63.981 1.123 RESID 115 (T): CB 69.450 69.450 68.624 0.826 RESID 115 (T): H 7.654 7.654 8.245 -0.591 RESID 116 (S): N 116.083 116.083 115.265 0.818 RESID 116 (S): HA 4.577 4.577 4.588 -0.011 RESID 116 (S): CA 59.658 59.658 58.132 1.526 RESID 116 (S): CB 64.422 64.422 64.171 0.251 RESID 116 (S): H 7.377 7.377 7.745 -0.368 RESID 117 (V): N 123.276 123.276 118.312 4.964 RESID 117 (V): HA 4.154 4.154 4.649 -0.495 RESID 117 (V): CA 61.222 61.222 60.002 1.220 RESID 117 (V): CB 33.310 33.310 35.661 -2.351 RESID 117 (V): H 7.710 7.710 7.515 0.195 RESID 118 (T): N 121.250 121.250 118.867 2.383 RESID 118 (T): HA 4.572 4.572 4.734 -0.162 RESID 118 (T): CA 60.999 60.999 59.428 1.571 RESID 118 (T): CB 70.259 70.259 69.650 0.609 RESID 118 (T): H 8.060 8.060 8.299 -0.239 RESID 119 (P): HA 4.550 4.550 4.551 -0.001 RESID 119 (P): CA 62.447 62.447 62.312 0.135 RESID 119 (P): CB 30.587 30.587 32.324 -1.737 RESID 120 (V): N 117.709 117.709 118.909 -1.200 RESID 120 (V): HA 4.792 4.792 4.760 0.032 RESID 120 (V): CA 59.893 59.893 59.893 0.000 RESID 120 (V): CB 36.046 36.046 34.857 1.189 RESID 120 (V): H 7.678 7.678 7.978 -0.300 RESID 121 (L): N 123.961 123.961 127.137 -3.176 RESID 121 (L): HA 4.614 4.614 4.754 -0.140 RESID 121 (L): CA 54.193 54.193 53.804 0.389 RESID 121 (L): CB 46.727 46.727 44.080 2.647 RESID 121 (L): H 8.483 8.483 8.625 -0.142 RESID 122 (R): N 121.964 121.964 124.391 -2.427 RESID 122 (R): HA 3.911 3.911 3.943 -0.032 RESID 122 (R): CA 56.814 56.814 57.468 -0.654 RESID 122 (R): CB 27.992 27.992 28.842 -0.850 RESID 122 (R): H 9.418 9.418 9.200 0.218 RESID 123 (G): N 102.866 102.866 102.866 0.000 RESID 123 (G): CA 45.564 45.564 44.812 0.752 RESID 123 (G): H 8.303 8.303 8.371 -0.068 RESID 124 (Q): N 122.073 122.073 120.415 1.658 RESID 124 (Q): HA 4.998 4.998 4.684 0.314 RESID 124 (Q): CA 52.147 52.147 52.250 -0.103 RESID 124 (Q): CB 30.878 30.878 29.833 1.045 RESID 124 (Q): H 8.005 8.005 7.909 0.096 RESID 125 (P): HA 4.862 4.862 5.160 -0.298 RESID 125 (P): CA 62.867 62.867 62.507 0.360 RESID 125 (P): CB 32.185 32.185 32.541 -0.356 RESID 126 (I): N 116.469 116.469 118.276 -1.807 RESID 126 (I): HA 4.572 4.572 4.227 0.345 RESID 126 (I): CA 59.106 59.106 58.730 0.376 RESID 126 (I): CB 39.955 39.955 40.744 -0.789 RESID 126 (I): H 7.609 7.609 8.326 -0.717 RESID 127 (Y): N 117.550 117.550 120.009 -2.459 RESID 127 (Y): HA 4.856 4.856 4.463 0.393 RESID 127 (Y): CA 56.912 56.912 58.210 -1.298 RESID 127 (Y): CB 41.047 41.047 39.285 1.762 RESID 127 (Y): H 7.580 7.580 7.799 -0.219 RESID 128 (I): N 122.996 122.996 119.239 3.757 RESID 128 (I): HA 4.807 4.807 4.656 0.151 RESID 128 (I): CA 59.873 59.873 59.605 0.268 RESID 128 (I): CB 40.955 40.955 41.350 -0.395 RESID 128 (I): H 8.358 8.358 8.499 -0.141 RESID 129 (Q): HA 4.633 4.633 4.697 -0.064 RESID 129 (Q): CA 54.028 54.028 53.970 0.058 RESID 130 (F): N 119.970 119.970 119.343 0.627 RESID 130 (F): HA 4.729 4.729 4.569 0.160 RESID 130 (F): CA 60.078 60.078 60.345 -0.267 RESID 130 (F): CB 39.959 39.959 39.484 0.475 RESID 130 (F): H 8.854 8.854 8.888 -0.034 RESID 131 (S): N 116.736 116.736 115.893 0.843 RESID 131 (S): HA 4.665 4.665 4.750 -0.085 RESID 131 (S): CA 55.140 55.140 57.277 -2.137 RESID 131 (S): H 9.125 9.125 8.472 0.653 RESID 132 (N): N 123.064 123.064 123.273 -0.209 RESID 132 (N): HA 4.565 4.565 4.716 -0.151 RESID 132 (N): CB 38.317 38.317 38.774 -0.457 RESID 132 (N): H 8.756 8.756 8.919 -0.163 RESID 133 (H): HA 4.416 4.416 4.538 -0.122 RESID 133 (H): CB 29.742 29.742 30.468 -0.726 RESID 133 (H): H 8.692 8.692 7.849 0.843 RESID 134 (K): N 121.215 121.215 120.062 1.153 RESID 134 (K): HA 4.469 4.469 4.680 -0.211 RESID 134 (K): CA 56.623 56.623 54.890 1.733 RESID 134 (K): CB 33.037 33.037 34.439 -1.402 RESID 134 (K): H 8.768 8.768 8.461 0.307 RESID 135 (E): N 114.817 114.817 122.093 -7.276 RESID 135 (E): HA 4.308 4.308 4.273 0.035 RESID 135 (E): CA 54.859 54.859 57.176 -2.317 RESID 135 (E): CB 32.466 32.466 29.999 2.467 RESID 135 (E): H 7.691 7.691 8.725 -1.034 RESID 136 (L): N 122.603 122.603 125.007 -2.404 RESID 136 (L): HA 4.625 4.625 4.336 0.289 RESID 136 (L): CA 53.906 53.906 55.599 -1.693 RESID 136 (L): CB 43.531 43.531 42.154 1.377 RESID 136 (L): H 8.687 8.687 8.639 0.048 RESID 137 (K): N 126.409 126.409 123.849 2.560 RESID 137 (K): HA 4.553 4.553 4.577 -0.024 RESID 137 (K): CB 33.109 33.109 34.874 -1.765 RESID 137 (K): H 9.159 9.159 7.899 1.260 RESID 138 (T): HA 4.788 4.788 4.559 0.229 RESID 138 (T): CA 60.386 60.386 61.880 -1.494 RESID 138 (T): CB 70.443 70.443 71.015 -0.572 RESID 138 (T): H 8.675 8.675 8.023 0.652 RESID 139 (D): N 122.044 122.044 123.849 -1.805 RESID 139 (D): HA 4.670 4.670 4.787 -0.117 RESID 139 (D): CA 54.715 54.715 54.929 -0.214 RESID 139 (D): CB 41.346 41.346 41.645 -0.299 RESID 139 (D): H 8.405 8.405 8.601 -0.196 RESID 140 (S): N 114.360 114.360 114.421 -0.061 RESID 140 (S): HA 4.489 4.489 4.573 -0.084 RESID 140 (S): CA 58.300 58.300 58.556 -0.256 RESID 140 (S): CB 63.512 63.512 63.721 -0.209 RESID 140 (S): H 8.279 8.279 8.390 -0.111 RESID 141 (S): N 115.696 115.696 116.455 -0.759 RESID 141 (S): HA 4.500 4.500 4.902 -0.402 RESID 141 (S): CA 58.710 58.710 55.904 2.806 RESID 141 (S): CB 63.828 63.828 63.977 -0.149 RESID 141 (S): H 8.106 8.106 7.594 0.512 RESID 142 (P): HA 4.543 4.543 4.361 0.182 RESID 142 (P): CA 64.847 64.847 64.143 0.704 RESID 142 (P): CB 32.064 32.064 31.709 0.355 RESID 143 (N): N 116.422 116.422 117.424 -1.002 RESID 143 (N): HA 4.681 4.681 4.470 0.211 RESID 143 (N): CA 54.616 54.616 55.185 -0.569 RESID 143 (N): CB 38.645 38.645 37.888 0.757 RESID 143 (N): H 8.381 8.381 8.104 0.277 RESID 144 (Q): N 121.280 121.280 118.984 2.296 RESID 144 (Q): HA 4.402 4.402 4.071 0.331 RESID 144 (Q): CA 57.559 57.559 58.490 -0.931 RESID 144 (Q): CB 28.900 28.900 28.128 0.772 RESID 144 (Q): H 8.129 8.129 7.695 0.434 RESID 145 (A): N 123.393 123.393 121.660 1.733 RESID 145 (A): HA 4.277 4.277 4.185 0.092 RESID 145 (A): CA 55.183 55.183 54.198 0.985 RESID 145 (A): CB 18.350 18.350 18.558 -0.208 RESID 145 (A): H 8.333 8.333 7.864 0.469 RESID 146 (R): N 118.694 118.694 118.265 0.429 RESID 146 (R): HA 4.246 4.246 4.312 -0.066 RESID 146 (R): CA 58.458 58.458 57.387 1.071 RESID 146 (R): CB 30.577 30.577 30.522 0.055 RESID 146 (R): H 8.039 8.039 7.639 0.400 RESID 147 (A): N 123.975 123.975 122.073 1.902 RESID 147 (A): HA 4.115 4.115 4.213 -0.098 RESID 147 (A): CA 55.076 55.076 54.889 0.187 RESID 147 (A): CB 18.646 18.646 18.449 0.197 RESID 147 (A): H 7.927 7.927 7.579 0.348 RESID 148 (Q): N 117.223 117.223 116.532 0.691 RESID 148 (Q): HA 4.150 4.150 4.132 0.018 RESID 148 (Q): CA 58.152 58.152 57.922 0.230 RESID 148 (Q): CB 28.690 28.690 28.901 -0.211 RESID 148 (Q): H 8.468 8.468 7.855 0.613 RESID 149 (A): N 122.546 122.546 120.647 1.899 RESID 149 (A): HA 4.261 4.261 4.426 -0.165 RESID 149 (A): CA 54.230 54.230 53.589 0.641 RESID 149 (A): CB 18.509 18.509 18.837 -0.328 RESID 149 (A): H 8.126 8.126 7.637 0.489 RESID 150 (A): N 122.015 122.015 122.319 -0.304 RESID 150 (A): HA 4.273 4.273 4.126 0.147 RESID 150 (A): CA 54.206 54.206 54.556 -0.350 RESID 150 (A): CB 18.731 18.731 18.353 0.378 RESID 150 (A): H 7.871 7.871 7.862 0.009 RESID 151 (L): N 119.651 119.651 116.862 2.789 RESID 151 (L): HA 4.164 4.164 4.006 0.158 RESID 151 (L): CA 57.144 57.144 56.516 0.628 RESID 151 (L): CB 42.148 42.148 41.851 0.297 RESID 151 (L): H 8.117 8.117 7.626 0.491 RESID 152 (Q): N 118.911 118.911 115.952 2.959 RESID 152 (Q): HA 4.237 4.237 4.128 0.109 RESID 152 (Q): CA 57.487 57.487 58.142 -0.655 RESID 152 (Q): CB 28.802 28.802 28.745 0.057 RESID 152 (Q): H 8.149 8.149 7.566 0.583 RESID 153 (A): N 122.168 122.168 122.023 0.145 RESID 153 (A): HA 4.295 4.295 4.180 0.115 RESID 153 (A): CA 53.784 53.784 54.453 -0.669 RESID 153 (A): CB 18.635 18.635 18.952 -0.317 RESID 153 (A): H 7.879 7.879 7.557 0.322 RESID 154 (V): N 115.440 115.440 112.151 3.289 RESID 154 (V): HA 4.172 4.172 4.176 -0.004 RESID 154 (V): CA 63.139 63.139 62.604 0.535 RESID 154 (V): CB 32.383 32.383 32.089 0.294 RESID 154 (V): H 7.651 7.651 7.101 0.550 RESID 155 (N): N 120.174 120.174 117.420 2.754 RESID 155 (N): HA 4.827 4.827 4.889 -0.062 RESID 155 (N): CA 53.906 53.906 53.381 0.525 RESID 155 (N): CB 39.085 39.085 40.557 -1.472 RESID 155 (N): H 8.178 8.178 7.543 0.635 RESID 156 (S): N 116.109 116.109 117.906 -1.797 RESID 156 (S): HA 4.422 4.422 4.476 -0.054 RESID 156 (S): CA 59.160 59.160 58.707 0.453 RESID 156 (S): CB 63.767 63.767 64.463 -0.696 RESID 156 (S): H 8.276 8.276 7.782 0.494 RESID 157 (V): N 121.074 121.074 117.973 3.101 RESID 157 (V): HA 4.185 4.185 4.054 0.131 RESID 157 (V): CA 62.718 62.718 63.375 -0.657 RESID 157 (V): CB 32.638 32.638 31.750 0.888 RESID 157 (V): H 7.964 7.964 8.043 -0.079 RESID 158 (Q): N 123.454 123.454 117.199 6.255 RESID 158 (Q): HA 4.414 4.414 4.026 0.388 RESID 158 (Q): CA 56.029 56.029 56.530 -0.501 RESID 158 (Q): CB 29.540 29.540 26.684 2.856 RESID 158 (Q): H 8.363 8.363 8.529 -0.166 RESID 159 (S): N 117.041 117.041 112.670 4.371 RESID 159 (S): HA 4.524 4.524 4.480 0.044 RESID 159 (S): CA 58.714 58.714 58.086 0.628 RESID 159 (S): CB 63.767 63.767 64.134 -0.367 RESID 159 (S): H 8.308 8.308 7.651 0.657 RESID 160 (G): N 110.469 110.469 108.716 1.753 RESID 160 (G): CA 45.520 45.520 46.073 -0.553 RESID 160 (G): H 8.375 8.375 8.768 -0.393 RESID 161 (N): N 118.524 118.524 116.994 1.530 RESID 161 (N): HA 4.709 4.709 4.675 0.034 RESID 161 (N): CB 39.077 39.077 37.515 1.562 RESID 161 (N): H 8.295 8.295 8.288 0.007 RESID 162 (L): HA 4.395 4.395 4.400 -0.005 RESID 162 (L): CA 55.363 55.363 54.934 0.429 RESID 162 (L): CB 42.458 42.458 42.772 -0.314 RESID 162 (L): H 8.192 8.192 7.507 0.685 N HA C CA CB H RESID 44 (S): ----- -0.141 ----- 1.931 -1.645 ----- RESID 45 (K): 0.130 -0.161 ----- 0.565 2.459 -0.513 RESID 46 (K): 0.715 0.208 ----- -0.553 1.087 0.086 RESID 47 (F): 3.357 0.325 ----- -1.420 0.996 0.206 RESID 48 (K): 6.181 -0.286 ----- 1.700 -2.982 0.738 RESID 49 (G): 0.899 ----- ----- -0.255 ----- -0.496 RESID 50 (D): 3.731 -0.118 ----- 2.070 -1.688 0.329 RESID 51 (S): 2.880 0.100 ----- -1.830 0.318 -0.415 RESID 52 (R): 4.045 -0.048 ----- ----- 1.032 0.319 RESID 53 (S): 3.559 -0.271 ----- 1.642 -0.745 0.323 RESID 54 (A): 4.478 -0.498 ----- 1.453 -1.349 0.310 RESID 55 (G): -0.706 ----- ----- -0.323 ----- -0.401 RESID 56 (V): 1.808 0.576 ----- -0.981 0.047 0.482 RESID 57 (P): ----- 0.032 ----- 0.914 0.121 ----- RESID 58 (S): -0.567 0.340 ----- -2.058 1.569 -1.170 RESID 59 (R): -3.997 -0.277 ----- 2.140 1.256 -0.097 RESID 60 (V): -0.177 -0.216 ----- 0.257 -2.216 1.471 RESID 61 (I): 2.574 -0.031 ----- -0.916 -2.166 0.282 RESID 62 (H): 3.742 -0.387 ----- ----- 0.826 -0.083 RESID 63 (I): 3.561 0.505 ----- -0.117 -0.757 0.149 RESID 64 (R): -2.591 0.117 ----- -0.683 0.108 0.059 RESID 65 (K): -4.875 -0.067 ----- -0.558 -1.454 0.117 RESID 66 (L): -5.607 -0.041 ----- -1.145 -0.569 0.369 RESID 67 (P): ----- 0.060 ----- -0.313 ----- ----- RESID 68 (I): 1.866 -0.078 ----- -0.222 -0.645 -0.014 RESID 69 (D): -2.363 0.074 ----- -1.186 -0.483 -0.033 RESID 70 (V): -2.928 -0.143 ----- -0.030 -1.731 -0.584 RESID 71 (T): -1.759 0.007 ----- 0.253 1.078 -0.006 RESID 72 (E): 1.140 -0.178 ----- 1.428 -0.129 0.811 RESID 73 (G): -1.881 ----- ----- 0.557 ----- 0.984 RESID 74 (E): -1.052 -0.183 ----- 0.461 1.557 -0.038 RESID 75 (V): -0.038 -0.200 ----- 1.208 -0.119 0.147 RESID 76 (I): 0.101 -0.182 ----- 1.847 0.376 1.038 RESID 77 (S): -2.944 -0.193 ----- 0.617 -0.167 -0.202 RESID 78 (L): 3.603 -0.269 ----- 0.991 0.819 0.089 RESID 79 (G): -3.195 ----- ----- 1.143 ----- 0.383 RESID 80 (L): -2.568 -0.202 ----- 0.589 -0.189 -0.438 RESID 81 (P): ----- 0.001 ----- -0.451 -0.061 ----- RESID 82 (F): -4.460 -0.219 ----- -0.164 1.246 0.046 RESID 83 (G): 1.322 ----- ----- 1.104 ----- 0.037 RESID 84 (K): -2.465 0.177 ----- -0.856 1.091 -0.969 RESID 85 (V): -1.876 0.125 ----- -0.701 -1.317 -0.313 RESID 86 (T): -2.949 -0.256 ----- 2.045 -0.940 0.073 RESID 87 (N): -0.756 -0.224 ----- -0.106 -0.928 0.061 RESID 88 (L): 0.636 0.005 ----- 0.061 0.093 0.142 RESID 89 (L): -0.358 -0.012 ----- 0.362 -0.408 -0.329 RESID 90 (M): 1.335 0.221 ----- -0.146 1.242 0.804 RESID 91 (L): -1.081 0.274 ----- -1.040 -1.520 0.137 RESID 92 (K): 3.779 0.028 ----- 1.926 -0.165 0.400 RESID 93 (G): -0.059 ----- ----- 0.723 ----- 0.342 RESID 94 (K): -4.656 -0.100 ----- -0.008 -1.753 -0.409 RESID 95 (N): -5.629 -0.238 ----- 0.760 -0.617 -0.808 RESID 96 (Q): -6.302 -0.017 ----- ----- 2.569 -0.421 RESID 97 (A): -2.833 -0.034 ----- 0.778 1.692 0.396 RESID 98 (F): -0.714 0.118 ----- -0.962 -0.348 0.421 RESID 99 (I): 4.303 -0.196 ----- 0.320 -0.250 -0.004 RESID 100 (E): 5.025 -0.196 ----- 0.307 0.043 -0.165 RESID 101 (M): -0.306 0.769 ----- -1.036 0.223 -0.164 RESID 102 (N): -3.423 -0.237 ----- 0.800 -2.245 0.175 RESID 103 (T): -5.375 0.215 ----- -0.914 1.035 -0.221 RESID 104 (E): -1.655 -0.026 ----- 0.245 -0.039 0.257 RESID 105 (E): 2.135 0.053 ----- 1.330 0.179 0.073 RESID 106 (A): 0.944 -0.219 ----- 0.373 1.291 0.272 RESID 107 (A): -2.325 -0.036 ----- 0.841 0.761 -0.329 RESID 108 (N): -0.081 -0.060 ----- ----- 1.317 0.373 RESID 109 (T): -0.074 -0.137 ----- 0.325 -0.035 0.344 RESID 110 (M): 0.731 -0.678 ----- -0.233 0.609 0.027 RESID 111 (V): 0.411 -0.175 ----- 0.898 0.395 0.604 RESID 112 (N): 1.361 -0.077 ----- 1.062 -0.214 0.532 RESID 113 (Y): 4.080 -0.220 ----- 0.978 -0.836 0.843 RESID 114 (Y): -1.076 0.543 ----- 0.207 0.005 -0.188 RESID 115 (T): 0.959 0.128 ----- 1.123 0.826 -0.591 RESID 116 (S): 0.818 -0.011 ----- 1.526 0.251 -0.368 RESID 117 (V): 4.964 -0.495 ----- 1.220 -2.351 0.195 RESID 118 (T): 2.383 -0.162 ----- 1.571 0.609 -0.239 RESID 119 (P): ----- -0.001 ----- 0.135 -1.737 ----- RESID 120 (V): -1.200 0.032 ----- 0.000 1.189 -0.300 RESID 121 (L): -3.176 -0.140 ----- 0.389 2.647 -0.142 RESID 122 (R): -2.427 -0.032 ----- -0.654 -0.850 0.218 RESID 123 (G): 0.000 ----- ----- 0.752 ----- -0.068 RESID 124 (Q): 1.658 0.314 ----- -0.103 1.045 0.096 RESID 125 (P): ----- -0.298 ----- 0.360 -0.356 ----- RESID 126 (I): -1.807 0.345 ----- 0.376 -0.789 -0.717 RESID 127 (Y): -2.459 0.393 ----- -1.298 1.762 -0.219 RESID 128 (I): 3.757 0.151 ----- 0.268 -0.395 -0.141 RESID 129 (Q): ----- -0.064 ----- 0.058 ----- ----- RESID 130 (F): 0.627 0.160 ----- -0.267 0.475 -0.034 RESID 131 (S): 0.843 -0.085 ----- -2.137 ----- 0.653 RESID 132 (N): -0.209 -0.151 ----- ----- -0.457 -0.163 RESID 133 (H): ----- -0.122 ----- ----- -0.726 0.843 RESID 134 (K): 1.153 -0.211 ----- 1.733 -1.402 0.307 RESID 135 (E): -7.276 0.035 ----- -2.317 2.467 -1.034 RESID 136 (L): -2.404 0.289 ----- -1.693 1.377 0.048 RESID 137 (K): 2.560 -0.024 ----- ----- -1.765 1.260 RESID 138 (T): ----- 0.229 ----- -1.494 -0.572 0.652 RESID 139 (D): -1.805 -0.117 ----- -0.214 -0.299 -0.196 RESID 140 (S): -0.061 -0.084 ----- -0.256 -0.209 -0.111 RESID 141 (S): -0.759 -0.402 ----- 2.806 -0.149 0.512 RESID 142 (P): ----- 0.182 ----- 0.704 0.355 ----- RESID 143 (N): -1.002 0.211 ----- -0.569 0.757 0.277 RESID 144 (Q): 2.296 0.331 ----- -0.931 0.772 0.434 RESID 145 (A): 1.733 0.092 ----- 0.985 -0.208 0.469 RESID 146 (R): 0.429 -0.066 ----- 1.071 0.055 0.400 RESID 147 (A): 1.902 -0.098 ----- 0.187 0.197 0.348 RESID 148 (Q): 0.691 0.018 ----- 0.230 -0.211 0.613 RESID 149 (A): 1.899 -0.165 ----- 0.641 -0.328 0.489 RESID 150 (A): -0.304 0.147 ----- -0.350 0.378 0.009 RESID 151 (L): 2.789 0.158 ----- 0.628 0.297 0.491 RESID 152 (Q): 2.959 0.109 ----- -0.655 0.057 0.583 RESID 153 (A): 0.145 0.115 ----- -0.669 -0.317 0.322 RESID 154 (V): 3.289 -0.004 ----- 0.535 0.294 0.550 RESID 155 (N): 2.754 -0.062 ----- 0.525 -1.472 0.635 RESID 156 (S): -1.797 -0.054 ----- 0.453 -0.696 0.494 RESID 157 (V): 3.101 0.131 ----- -0.657 0.888 -0.079 RESID 158 (Q): 6.255 0.388 ----- -0.501 2.856 -0.166 RESID 159 (S): 4.371 0.044 ----- 0.628 -0.367 0.657 RESID 160 (G): 1.753 ----- ----- -0.553 ----- -0.393 RESID 161 (N): 1.530 0.034 ----- ----- 1.562 0.007 RESID 162 (L): ----- -0.005 ----- 0.429 -0.314 0.685 DATA CS_STAT_INFO N RMS: 2.811 ppm Count: 109 Average Difference: -0.200 +/- 2.817 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 128 Average Difference: -0.014 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.020 ppm Count: 111 Average Difference: -0.198 +/- 1.005 ppm DATA CS_STAT_INFO CB RMS: 1.138 ppm Count: 109 Average Difference: -0.017 +/- 1.143 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 112 Average Difference: -0.126 +/- 0.460 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 43 (D): N 121.087 121.087 119.873 1.214 RESID 43 (D): HA 4.685 4.685 4.663 0.022 RESID 43 (D): CB 41.399 41.399 41.401 -0.002 RESID 43 (D): H 8.570 8.570 8.300 0.270 RESID 44 (S): HA 4.431 4.431 4.283 0.148 RESID 44 (S): CA 59.142 59.142 58.998 0.144 RESID 44 (S): CB 63.641 63.641 63.633 0.007 RESID 45 (K): N 122.562 122.562 123.339 -0.777 RESID 45 (K): HA 4.300 4.300 4.217 0.083 RESID 45 (K): CA 56.486 56.486 56.076 0.410 RESID 45 (K): CB 33.111 33.111 32.673 0.438 RESID 45 (K): H 8.244 8.244 7.610 0.634 RESID 46 (K): N 121.127 121.127 120.487 0.640 RESID 46 (K): HA 4.306 4.306 4.265 0.041 RESID 46 (K): CA 56.900 56.900 56.136 0.764 RESID 46 (K): CB 33.124 33.124 33.155 -0.031 RESID 46 (K): H 8.047 8.047 8.200 -0.153 RESID 47 (F): N 120.886 120.886 117.416 3.470 RESID 47 (F): HA 4.654 4.654 4.395 0.259 RESID 47 (F): CA 57.787 57.787 57.830 -0.042 RESID 47 (F): CB 39.565 39.565 38.367 1.198 RESID 47 (F): H 8.164 8.164 7.228 0.936 RESID 48 (K): N 123.526 123.526 118.706 4.820 RESID 48 (K): HA 4.342 4.342 4.518 -0.176 RESID 48 (K): CA 56.796 56.796 54.938 1.858 RESID 48 (K): CB 32.662 32.662 35.699 -3.037 RESID 48 (K): H 8.210 8.210 7.314 0.896 RESID 49 (G): N 109.273 109.273 108.697 0.576 RESID 49 (G): CA 45.490 45.490 45.436 0.054 RESID 49 (G): H 7.874 7.874 8.310 -0.436 RESID 50 (D): N 120.470 120.470 118.608 1.862 RESID 50 (D): HA 4.692 4.692 5.267 -0.575 RESID 50 (D): CA 54.661 54.661 52.366 2.295 RESID 50 (D): CB 41.523 41.523 45.080 -3.557 RESID 50 (D): H 8.232 8.232 8.255 -0.023 RESID 51 (S): N 116.640 116.640 116.302 0.338 RESID 51 (S): HA 4.469 4.469 4.310 0.159 RESID 51 (S): CA 58.951 58.951 61.538 -2.587 RESID 51 (S): CB 63.803 63.803 63.539 0.264 RESID 51 (S): H 8.352 8.352 8.595 -0.243 RESID 52 (R): N 122.697 122.697 119.161 3.536 RESID 52 (R): HA 4.484 4.484 4.426 0.058 RESID 52 (R): CB 30.781 30.781 29.978 0.803 RESID 52 (R): H 8.365 8.365 8.229 0.136 RESID 53 (S): N 116.356 116.356 113.430 2.926 RESID 53 (S): HA 4.514 4.514 4.535 -0.021 RESID 53 (S): CA 58.530 58.530 57.812 0.718 RESID 53 (S): CB 63.965 63.965 64.539 -0.574 RESID 53 (S): H 8.223 8.223 7.685 0.538 RESID 54 (A): N 125.938 125.938 123.997 1.941 RESID 54 (A): HA 4.446 4.446 4.188 0.258 RESID 54 (A): CA 52.866 52.866 53.188 -0.322 RESID 54 (A): CB 19.507 19.507 18.292 1.215 RESID 54 (A): H 8.299 8.299 8.084 0.215 RESID 55 (G): N 107.428 107.428 104.154 3.274 RESID 55 (G): CA 45.222 45.222 45.476 -0.254 RESID 55 (G): H 8.288 8.288 8.415 -0.127 RESID 56 (V): N 120.989 120.989 116.489 4.500 RESID 56 (V): HA 4.325 4.325 3.944 0.381 RESID 56 (V): CA 59.819 59.819 60.797 -0.978 RESID 56 (V): CB 32.706 32.706 31.803 0.903 RESID 56 (V): H 7.907 7.907 7.305 0.602 RESID 57 (P): HA 4.532 4.532 4.607 -0.075 RESID 57 (P): CA 64.641 64.641 63.940 0.701 RESID 57 (P): CB 32.303 32.303 32.251 0.052 RESID 58 (S): N 114.115 114.115 115.326 -1.211 RESID 58 (S): HA 4.627 4.627 4.354 0.273 RESID 58 (S): CA 55.867 55.867 58.262 -2.395 RESID 58 (S): CB 65.207 65.207 63.794 1.413 RESID 58 (S): H 6.755 6.755 7.848 -1.093 RESID 59 (R): N 119.824 119.824 120.725 -0.901 RESID 59 (R): HA 4.302 4.302 4.701 -0.399 RESID 59 (R): CA 57.805 57.805 54.847 2.958 RESID 59 (R): CB 31.074 31.074 29.147 1.927 RESID 59 (R): H 8.697 8.697 8.830 -0.133 RESID 60 (V): N 119.347 119.347 121.493 -2.146 RESID 60 (V): HA 4.869 4.869 5.159 -0.290 RESID 60 (V): CA 61.650 61.650 61.367 0.283 RESID 60 (V): CB 32.124 32.124 34.188 -2.064 RESID 60 (V): H 8.803 8.803 7.946 0.857 RESID 61 (I): N 129.046 129.046 125.473 3.573 RESID 61 (I): HA 4.588 4.588 4.654 -0.066 RESID 61 (I): CA 59.142 59.142 60.290 -1.148 RESID 61 (I): CB 40.346 40.346 42.819 -2.474 RESID 61 (I): H 9.495 9.495 9.156 0.339 RESID 62 (H): N 128.103 128.103 124.608 3.495 RESID 62 (H): HA 5.024 5.024 5.189 -0.165 RESID 62 (H): CB 34.318 34.318 33.548 0.770 RESID 62 (H): H 9.304 9.304 9.245 0.059 RESID 63 (I): N 127.360 127.360 122.833 4.527 RESID 63 (I): HA 4.783 4.783 4.489 0.294 RESID 63 (I): CA 59.605 59.605 59.603 0.002 RESID 63 (I): CB 40.247 40.247 41.206 -0.959 RESID 63 (I): H 8.587 8.587 8.257 0.330 RESID 64 (R): N 122.183 122.183 122.364 -0.181 RESID 64 (R): HA 4.866 4.866 5.232 -0.366 RESID 64 (R): CA 53.976 53.976 54.105 -0.129 RESID 64 (R): CB 34.097 34.097 33.992 0.105 RESID 64 (R): H 8.607 8.607 8.166 0.441 RESID 65 (K): N 114.245 114.245 115.073 -0.828 RESID 65 (K): HA 3.837 3.837 3.883 -0.046 RESID 65 (K): CA 56.689 56.689 57.128 -0.439 RESID 65 (K): CB 29.283 29.283 30.343 -1.060 RESID 65 (K): H 8.468 8.468 8.376 0.092 RESID 66 (L): N 115.973 115.973 122.093 -6.120 RESID 66 (L): HA 4.104 4.104 4.158 -0.054 RESID 66 (L): CA 53.570 53.570 54.521 -0.951 RESID 66 (L): CB 41.907 41.907 42.760 -0.853 RESID 66 (L): H 7.784 7.784 7.634 0.150 RESID 67 (P): HA 4.517 4.517 4.468 0.049 RESID 67 (P): CA 62.355 62.355 62.544 -0.188 RESID 68 (I): N 121.007 121.007 120.025 0.982 RESID 68 (I): HA 3.922 3.922 4.010 -0.088 RESID 68 (I): CA 63.187 63.187 62.691 0.496 RESID 68 (I): CB 38.439 38.439 38.818 -0.379 RESID 68 (I): H 8.387 8.387 8.522 -0.135 RESID 69 (D): N 117.859 117.859 118.865 -1.006 RESID 69 (D): HA 4.578 4.578 4.487 0.091 RESID 69 (D): CA 53.588 53.588 55.169 -1.581 RESID 69 (D): CB 39.613 39.613 40.012 -0.399 RESID 69 (D): H 8.363 8.363 8.610 -0.247 RESID 70 (V): N 117.787 117.787 120.330 -2.543 RESID 70 (V): HA 4.051 4.051 4.085 -0.034 RESID 70 (V): CA 62.118 62.118 62.946 -0.828 RESID 70 (V): CB 32.002 32.002 33.601 -1.599 RESID 70 (V): H 7.002 7.002 7.314 -0.312 RESID 71 (T): N 115.673 115.673 119.823 -4.150 RESID 71 (T): HA 4.700 4.700 4.378 0.322 RESID 71 (T): CA 60.279 60.279 61.298 -1.019 RESID 71 (T): CB 72.639 72.639 70.553 2.086 RESID 71 (T): H 8.138 8.138 8.101 0.037 RESID 72 (E): N 121.506 121.506 119.823 1.683 RESID 72 (E): HA 3.951 3.951 4.221 -0.270 RESID 72 (E): CA 61.505 61.505 59.102 2.403 RESID 72 (E): CB 29.110 29.110 29.290 -0.180 RESID 72 (E): H 9.653 9.653 8.825 0.828 RESID 73 (G): N 104.499 104.499 107.300 -2.801 RESID 73 (G): CA 47.190 47.190 46.399 0.791 RESID 73 (G): H 8.802 8.802 7.949 0.853 RESID 74 (E): N 121.341 121.341 121.801 -0.460 RESID 74 (E): HA 4.021 4.021 4.162 -0.141 RESID 74 (E): CA 59.269 59.269 58.596 0.673 RESID 74 (E): CB 30.860 30.860 29.287 1.573 RESID 74 (E): H 7.631 7.631 7.556 0.075 RESID 75 (V): N 119.029 119.029 118.983 0.046 RESID 75 (V): HA 3.503 3.503 3.749 -0.246 RESID 75 (V): CA 66.940 66.940 65.948 0.992 RESID 75 (V): CB 31.332 31.332 31.456 -0.123 RESID 75 (V): H 7.454 7.454 7.368 0.086 RESID 76 (I): N 118.098 118.098 117.256 0.842 RESID 76 (I): HA 3.591 3.591 3.842 -0.251 RESID 76 (I): CA 66.091 66.091 63.840 2.251 RESID 76 (I): CB 38.465 38.465 38.254 0.211 RESID 76 (I): H 8.381 8.381 7.211 1.170 RESID 77 (S): N 113.730 113.730 116.971 -3.241 RESID 77 (S): HA 4.101 4.101 4.320 -0.219 RESID 77 (S): CA 62.431 62.431 61.611 0.820 RESID 77 (S): CB 63.006 63.006 63.125 -0.119 RESID 77 (S): H 7.890 7.890 8.054 -0.164 RESID 78 (L): N 119.724 119.724 116.286 3.438 RESID 78 (L): HA 4.342 4.342 4.578 -0.236 RESID 78 (L): CA 56.973 56.973 56.280 0.693 RESID 78 (L): CB 42.811 42.811 41.826 0.985 RESID 78 (L): H 7.518 7.518 7.588 -0.070 RESID 79 (G): N 102.110 102.110 104.182 -2.072 RESID 79 (G): CA 46.081 46.081 44.712 1.369 RESID 79 (G): H 7.949 7.949 7.741 0.208 RESID 80 (L): N 119.851 119.851 122.260 -2.409 RESID 80 (L): HA 4.661 4.661 4.886 -0.225 RESID 80 (L): CA 57.847 57.847 57.395 0.452 RESID 80 (L): CB 40.388 40.388 40.515 -0.127 RESID 80 (L): H 7.163 7.163 7.305 -0.142 RESID 81 (P): HA 4.127 4.127 4.139 -0.012 RESID 81 (P): CA 64.817 64.817 65.337 -0.520 RESID 81 (P): CB 30.745 30.745 30.808 -0.063 RESID 82 (F): N 112.312 112.312 116.419 -4.107 RESID 82 (F): HA 4.491 4.491 4.694 -0.203 RESID 82 (F): CA 58.225 58.225 57.502 0.723 RESID 82 (F): CB 40.814 40.814 39.730 1.085 RESID 82 (F): H 7.780 7.780 7.603 0.177 RESID 83 (G): N 106.373 106.373 104.868 1.505 RESID 83 (G): CA 45.626 45.626 44.487 1.139 RESID 83 (G): H 7.619 7.619 7.552 0.067 RESID 84 (K): N 118.665 118.665 120.633 -1.968 RESID 84 (K): HA 4.495 4.495 4.299 0.196 RESID 84 (K): CA 55.108 55.108 56.574 -1.466 RESID 84 (K): CB 34.061 34.061 33.034 1.027 RESID 84 (K): H 7.477 7.477 8.426 -0.949 RESID 85 (V): N 126.117 126.117 124.638 1.479 RESID 85 (V): HA 4.669 4.669 4.594 0.075 RESID 85 (V): CA 61.950 61.950 61.525 0.425 RESID 85 (V): CB 32.297 32.297 34.355 -2.058 RESID 85 (V): H 8.229 8.229 8.667 -0.438 RESID 86 (T): N 119.090 119.090 117.333 1.757 RESID 86 (T): HA 4.322 4.322 4.591 -0.269 RESID 86 (T): CA 62.949 62.949 61.046 1.903 RESID 86 (T): CB 68.640 68.640 70.313 -1.673 RESID 86 (T): H 9.217 9.217 9.057 0.160 RESID 87 (N): N 117.616 117.616 120.213 -2.597 RESID 87 (N): HA 4.837 4.837 5.076 -0.239 RESID 87 (N): CA 52.570 52.570 52.843 -0.273 RESID 87 (N): CB 41.273 41.273 42.918 -1.645 RESID 87 (N): H 7.933 7.933 7.775 0.158 RESID 88 (L): N 121.922 121.922 121.671 0.251 RESID 88 (L): HA 4.994 4.994 5.059 -0.065 RESID 88 (L): CA 54.684 54.684 54.558 0.126 RESID 88 (L): CB 46.206 46.206 46.024 0.182 RESID 88 (L): H 8.571 8.571 8.412 0.159 RESID 89 (L): N 125.206 125.206 126.250 -1.044 RESID 89 (L): HA 4.831 4.831 4.850 -0.019 RESID 89 (L): CA 54.525 54.525 54.054 0.471 RESID 89 (L): CB 45.934 45.934 46.389 -0.455 RESID 89 (L): H 8.868 8.868 9.199 -0.331 RESID 90 (M): N 126.444 126.444 124.184 2.260 RESID 90 (M): HA 4.774 4.774 4.622 0.152 RESID 90 (M): CA 54.733 54.733 55.029 -0.296 RESID 90 (M): CB 33.348 33.348 33.289 0.058 RESID 90 (M): H 9.340 9.340 8.690 0.650 RESID 91 (L): N 126.055 126.055 124.245 1.810 RESID 91 (L): HA 4.759 4.759 4.632 0.127 RESID 91 (L): CA 52.898 52.898 53.070 -0.172 RESID 91 (L): CB 40.799 40.799 42.628 -1.829 RESID 91 (L): H 8.395 8.395 8.346 0.049 RESID 92 (K): N 124.396 124.396 120.564 3.832 RESID 92 (K): HA 4.109 4.109 4.088 0.021 RESID 92 (K): CA 59.587 59.587 57.631 1.956 RESID 92 (K): CB 32.239 32.239 32.089 0.150 RESID 92 (K): H 8.366 8.366 7.788 0.578 RESID 93 (G): N 108.853 108.853 110.185 -1.332 RESID 93 (G): CA 45.968 45.968 45.071 0.897 RESID 93 (G): H 8.939 8.939 8.712 0.227 RESID 94 (K): N 115.629 115.629 120.883 -5.254 RESID 94 (K): HA 4.499 4.499 4.705 -0.206 RESID 94 (K): CA 54.376 54.376 54.101 0.275 RESID 94 (K): CB 33.466 33.466 34.796 -1.330 RESID 94 (K): H 7.354 7.354 8.073 -0.719 RESID 95 (N): N 115.799 115.799 123.406 -7.607 RESID 95 (N): HA 4.482 4.482 4.726 -0.244 RESID 95 (N): CA 54.504 54.504 53.274 1.230 RESID 95 (N): CB 37.098 37.098 36.945 0.153 RESID 95 (N): H 8.106 8.106 8.925 -0.819 RESID 96 (Q): N 113.336 113.336 117.529 -4.193 RESID 96 (Q): HA 5.210 5.210 5.023 0.187 RESID 96 (Q): CB 35.874 35.874 34.580 1.294 RESID 96 (Q): H 7.354 7.354 8.040 -0.686 RESID 97 (A): N 119.398 119.398 120.569 -1.171 RESID 97 (A): HA 4.925 4.925 5.179 -0.254 RESID 97 (A): CA 51.566 51.566 50.894 0.673 RESID 97 (A): CB 24.215 24.215 22.821 1.394 RESID 97 (A): H 8.647 8.647 8.557 0.090 RESID 98 (F): N 116.037 116.037 116.992 -0.955 RESID 98 (F): HA 5.837 5.837 5.730 0.107 RESID 98 (F): CA 55.795 55.795 56.840 -1.045 RESID 98 (F): CB 43.495 43.495 43.997 -0.502 RESID 98 (F): H 9.084 9.084 9.010 0.074 RESID 99 (I): N 118.305 118.305 113.985 4.320 RESID 99 (I): HA 4.764 4.764 5.030 -0.266 RESID 99 (I): CA 60.096 60.096 59.789 0.307 RESID 99 (I): CB 42.405 42.405 42.826 -0.421 RESID 99 (I): H 9.122 9.122 9.209 -0.087 RESID 100 (E): N 127.259 127.259 121.984 5.275 RESID 100 (E): HA 5.036 5.036 5.195 -0.159 RESID 100 (E): CA 54.651 54.651 54.654 -0.003 RESID 100 (E): CB 33.823 33.823 33.696 0.127 RESID 100 (E): H 8.492 8.492 8.507 -0.015 RESID 101 (M): N 123.186 123.186 123.201 -0.015 RESID 101 (M): HA 5.744 5.744 4.969 0.775 RESID 101 (M): CA 52.032 52.032 53.382 -1.350 RESID 101 (M): CB 32.623 32.623 33.029 -0.406 RESID 101 (M): H 8.879 8.879 9.054 -0.175 RESID 102 (N): N 116.695 116.695 119.041 -2.346 RESID 102 (N): HA 4.392 4.392 4.639 -0.247 RESID 102 (N): CA 56.592 56.592 54.757 1.835 RESID 102 (N): CB 37.748 37.748 40.076 -2.328 RESID 102 (N): H 9.131 9.131 8.651 0.480 RESID 103 (T): N 104.623 104.623 110.573 -5.950 RESID 103 (T): HA 4.817 4.817 4.631 0.186 RESID 103 (T): CA 58.908 58.908 59.868 -0.960 RESID 103 (T): CB 72.994 72.994 71.994 1.000 RESID 103 (T): H 7.326 7.326 7.700 -0.374 RESID 104 (E): N 122.574 122.574 124.094 -1.520 RESID 104 (E): HA 3.933 3.933 3.967 -0.034 RESID 104 (E): CA 60.193 60.193 59.915 0.278 RESID 104 (E): CB 29.434 29.434 29.513 -0.079 RESID 104 (E): H 9.370 9.370 9.141 0.229 RESID 105 (E): N 120.124 120.124 117.761 2.363 RESID 105 (E): HA 4.203 4.203 4.163 0.040 RESID 105 (E): CA 60.277 60.277 58.946 1.331 RESID 105 (E): CB 29.233 29.233 29.060 0.173 RESID 105 (E): H 8.726 8.726 8.674 0.052 RESID 106 (A): N 124.279 124.279 123.449 0.830 RESID 106 (A): HA 4.282 4.282 4.536 -0.254 RESID 106 (A): CA 55.261 55.261 54.909 0.352 RESID 106 (A): CB 19.789 19.789 18.524 1.265 RESID 106 (A): H 8.367 8.367 7.949 0.418 RESID 107 (A): N 118.758 118.758 120.769 -2.011 RESID 107 (A): HA 4.071 4.071 4.115 -0.044 RESID 107 (A): CA 55.747 55.747 54.746 1.001 RESID 107 (A): CB 19.544 19.544 18.828 0.716 RESID 107 (A): H 7.457 7.457 7.855 -0.398 RESID 108 (N): N 116.774 116.774 116.911 -0.137 RESID 108 (N): HA 4.725 4.725 4.754 -0.029 RESID 108 (N): CB 39.644 39.644 38.488 1.156 RESID 108 (N): H 8.988 8.988 8.539 0.449 RESID 109 (T): N 116.907 116.907 116.833 0.074 RESID 109 (T): HA 3.959 3.959 4.091 -0.132 RESID 109 (T): CA 66.836 66.836 66.308 0.528 RESID 109 (T): CB 68.762 68.762 68.657 0.105 RESID 109 (T): H 8.602 8.602 8.181 0.421 RESID 110 (M): N 123.180 123.180 122.581 0.599 RESID 110 (M): HA 2.229 2.229 2.800 -0.571 RESID 110 (M): CA 59.188 59.188 59.386 -0.198 RESID 110 (M): CB 32.869 32.869 32.264 0.605 RESID 110 (M): H 7.807 7.807 7.711 0.096 RESID 111 (V): N 118.497 118.497 118.270 0.227 RESID 111 (V): HA 3.315 3.315 3.541 -0.226 RESID 111 (V): CA 67.388 67.388 66.493 0.895 RESID 111 (V): CB 31.339 31.339 31.119 0.220 RESID 111 (V): H 8.292 8.292 7.884 0.408 RESID 112 (N): N 118.524 118.524 118.476 0.048 RESID 112 (N): HA 4.395 4.395 4.438 -0.043 RESID 112 (N): CA 56.745 56.745 55.780 0.965 RESID 112 (N): CB 38.347 38.347 38.635 -0.288 RESID 112 (N): H 8.346 8.346 7.827 0.519 RESID 113 (Y): N 123.463 123.463 119.623 3.840 RESID 113 (Y): HA 4.102 4.102 4.287 -0.185 RESID 113 (Y): CA 62.422 62.422 61.534 0.888 RESID 113 (Y): CB 38.682 38.682 39.383 -0.701 RESID 113 (Y): H 8.316 8.316 7.601 0.715 RESID 114 (Y): N 116.024 116.024 116.819 -0.795 RESID 114 (Y): HA 5.264 5.264 4.536 0.728 RESID 114 (Y): CA 59.510 59.510 58.968 0.542 RESID 114 (Y): CB 37.319 37.319 37.565 -0.246 RESID 114 (Y): H 7.899 7.899 7.993 -0.094 RESID 115 (T): N 113.313 113.313 112.116 1.197 RESID 115 (T): HA 4.379 4.379 4.166 0.213 RESID 115 (T): CA 65.104 65.104 64.366 0.738 RESID 115 (T): CB 69.450 69.450 68.962 0.488 RESID 115 (T): H 7.654 7.654 8.123 -0.469 RESID 116 (S): N 116.083 116.083 114.454 1.629 RESID 116 (S): HA 4.577 4.577 4.566 0.011 RESID 116 (S): CA 59.658 59.658 58.502 1.155 RESID 116 (S): CB 64.422 64.422 64.283 0.139 RESID 116 (S): H 7.377 7.377 7.543 -0.166 RESID 117 (V): N 123.276 123.276 120.542 2.734 RESID 117 (V): HA 4.154 4.154 4.198 -0.044 RESID 117 (V): CA 61.222 61.222 61.227 -0.005 RESID 117 (V): CB 33.310 33.310 35.879 -2.569 RESID 117 (V): H 7.710 7.710 6.905 0.805 RESID 118 (T): N 121.250 121.250 121.463 -0.213 RESID 118 (T): HA 4.572 4.572 4.699 -0.127 RESID 118 (T): CA 60.999 60.999 59.034 1.965 RESID 118 (T): CB 70.259 70.259 69.469 0.790 RESID 118 (T): H 8.060 8.060 8.246 -0.186 RESID 119 (P): HA 4.550 4.550 4.448 0.102 RESID 119 (P): CA 62.447 62.447 62.508 -0.062 RESID 119 (P): CB 30.587 30.587 31.966 -1.379 RESID 120 (V): N 117.709 117.709 120.958 -3.249 RESID 120 (V): HA 4.792 4.792 4.443 0.349 RESID 120 (V): CA 59.893 59.893 61.308 -1.415 RESID 120 (V): CB 36.046 36.046 33.902 2.144 RESID 120 (V): H 7.678 7.678 8.292 -0.614 RESID 121 (L): N 123.961 123.961 126.819 -2.858 RESID 121 (L): HA 4.614 4.614 4.773 -0.159 RESID 121 (L): CA 54.193 54.193 53.584 0.609 RESID 121 (L): CB 46.727 46.727 44.397 2.330 RESID 121 (L): H 8.483 8.483 8.540 -0.057 RESID 122 (R): N 121.964 121.964 126.360 -4.396 RESID 122 (R): HA 3.911 3.911 3.932 -0.021 RESID 122 (R): CA 56.814 56.814 57.588 -0.774 RESID 122 (R): CB 27.992 27.992 29.437 -1.445 RESID 122 (R): H 9.418 9.418 9.270 0.148 RESID 123 (G): N 102.866 102.866 103.254 -0.388 RESID 123 (G): CA 45.564 45.564 44.835 0.729 RESID 123 (G): H 8.303 8.303 8.393 -0.090 RESID 124 (Q): N 122.073 122.073 120.399 1.674 RESID 124 (Q): HA 4.998 4.998 4.694 0.304 RESID 124 (Q): CA 52.147 52.147 52.258 -0.111 RESID 124 (Q): CB 30.878 30.878 29.968 0.910 RESID 124 (Q): H 8.005 8.005 8.060 -0.055 RESID 125 (P): HA 4.862 4.862 5.280 -0.418 RESID 125 (P): CA 62.867 62.867 62.528 0.339 RESID 125 (P): CB 32.185 32.185 32.574 -0.389 RESID 126 (I): N 116.469 116.469 116.823 -0.354 RESID 126 (I): HA 4.572 4.572 4.249 0.323 RESID 126 (I): CA 59.106 59.106 58.668 0.438 RESID 126 (I): CB 39.955 39.955 40.438 -0.483 RESID 126 (I): H 7.609 7.609 7.941 -0.332 RESID 127 (Y): N 117.550 117.550 119.390 -1.840 RESID 127 (Y): HA 4.856 4.856 4.456 0.400 RESID 127 (Y): CA 56.912 56.912 58.460 -1.548 RESID 127 (Y): CB 41.047 41.047 39.160 1.887 RESID 127 (Y): H 7.580 7.580 7.967 -0.387 RESID 128 (I): N 122.996 122.996 119.726 3.270 RESID 128 (I): HA 4.807 4.807 4.742 0.065 RESID 128 (I): CA 59.873 59.873 59.433 0.440 RESID 128 (I): CB 40.955 40.955 41.458 -0.503 RESID 128 (I): H 8.358 8.358 8.466 -0.108 RESID 129 (Q): HA 4.633 4.633 4.628 0.005 RESID 129 (Q): CA 54.028 54.028 54.396 -0.368 RESID 130 (F): N 119.970 119.970 120.584 -0.614 RESID 130 (F): HA 4.729 4.729 4.592 0.137 RESID 130 (F): CA 60.078 60.078 60.135 -0.057 RESID 130 (F): CB 39.959 39.959 39.364 0.595 RESID 130 (F): H 8.854 8.854 8.638 0.216 RESID 131 (S): N 116.736 116.736 117.353 -0.617 RESID 131 (S): HA 4.665 4.665 4.713 -0.048 RESID 131 (S): CA 55.140 55.140 57.531 -2.391 RESID 131 (S): H 9.125 9.125 8.419 0.706 RESID 132 (N): N 123.064 123.064 121.979 1.085 RESID 132 (N): HA 4.565 4.565 4.775 -0.210 RESID 132 (N): CB 38.317 38.317 38.774 -0.457 RESID 132 (N): H 8.756 8.756 8.914 -0.158 RESID 133 (H): HA 4.416 4.416 4.511 -0.095 RESID 133 (H): CB 29.742 29.742 30.069 -0.327 RESID 133 (H): H 8.692 8.692 7.709 0.983 RESID 134 (K): N 121.215 121.215 119.789 1.426 RESID 134 (K): HA 4.469 4.469 4.371 0.098 RESID 134 (K): CA 56.623 56.623 56.841 -0.218 RESID 134 (K): CB 33.037 33.037 32.829 0.208 RESID 134 (K): H 8.768 8.768 8.651 0.117 RESID 135 (E): N 114.817 114.817 114.497 0.320 RESID 135 (E): HA 4.308 4.308 4.448 -0.140 RESID 135 (E): CA 54.859 54.859 54.855 0.004 RESID 135 (E): CB 32.466 32.466 32.128 0.338 RESID 135 (E): H 7.691 7.691 7.553 0.138 RESID 136 (L): N 122.603 122.603 122.437 0.166 RESID 136 (L): HA 4.625 4.625 4.372 0.253 RESID 136 (L): CA 53.906 53.906 54.880 -0.974 RESID 136 (L): CB 43.531 43.531 41.898 1.633 RESID 136 (L): H 8.687 8.687 8.847 -0.160 RESID 137 (K): N 126.409 126.409 124.545 1.864 RESID 137 (K): HA 4.553 4.553 4.538 0.015 RESID 137 (K): CB 33.109 33.109 33.995 -0.886 RESID 137 (K): H 9.159 9.159 8.408 0.751 RESID 138 (T): HA 4.788 4.788 4.472 0.316 RESID 138 (T): CA 60.386 60.386 61.663 -1.278 RESID 138 (T): CB 70.443 70.443 69.666 0.777 RESID 138 (T): H 8.675 8.675 8.138 0.537 RESID 139 (D): N 122.044 122.044 119.751 2.293 RESID 139 (D): HA 4.670 4.670 4.825 -0.155 RESID 139 (D): CA 54.715 54.715 53.974 0.741 RESID 139 (D): CB 41.346 41.346 41.556 -0.210 RESID 139 (D): H 8.405 8.405 8.912 -0.507 RESID 140 (S): N 114.360 114.360 115.575 -1.215 RESID 140 (S): HA 4.489 4.489 4.595 -0.106 RESID 140 (S): CA 58.300 58.300 57.962 0.337 RESID 140 (S): CB 63.512 63.512 63.751 -0.239 RESID 140 (S): H 8.279 8.279 7.674 0.605 RESID 141 (S): N 115.696 115.696 117.535 -1.839 RESID 141 (S): HA 4.500 4.500 4.409 0.091 RESID 141 (S): CA 58.710 58.710 57.688 1.022 RESID 141 (S): CB 63.828 63.828 63.605 0.223 RESID 141 (S): H 8.106 8.106 8.481 -0.375 RESID 142 (P): HA 4.543 4.543 4.542 0.001 RESID 142 (P): CA 64.847 64.847 63.763 1.084 RESID 142 (P): CB 32.064 32.064 31.966 0.098 RESID 143 (N): N 116.422 116.422 119.082 -2.660 RESID 143 (N): HA 4.681 4.681 4.523 0.158 RESID 143 (N): CA 54.616 54.616 55.416 -0.800 RESID 143 (N): CB 38.645 38.645 37.906 0.739 RESID 143 (N): H 8.381 8.381 8.350 0.031 RESID 144 (Q): N 121.280 121.280 118.761 2.519 RESID 144 (Q): HA 4.402 4.402 4.299 0.103 RESID 144 (Q): CA 57.559 57.559 57.541 0.018 RESID 144 (Q): CB 28.900 28.900 27.633 1.267 RESID 144 (Q): H 8.129 8.129 7.719 0.410 RESID 145 (A): N 123.393 123.393 122.294 1.099 RESID 145 (A): HA 4.277 4.277 4.096 0.181 RESID 145 (A): CA 55.183 55.183 54.609 0.574 RESID 145 (A): CB 18.350 18.350 18.456 -0.106 RESID 145 (A): H 8.333 8.333 7.583 0.750 RESID 146 (R): N 118.694 118.694 117.817 0.877 RESID 146 (R): HA 4.246 4.246 4.262 -0.016 RESID 146 (R): CA 58.458 58.458 57.747 0.711 RESID 146 (R): CB 30.577 30.577 30.536 0.041 RESID 146 (R): H 8.039 8.039 7.898 0.141 RESID 147 (A): N 123.975 123.975 121.601 2.374 RESID 147 (A): HA 4.115 4.115 4.191 -0.076 RESID 147 (A): CA 55.076 55.076 54.420 0.656 RESID 147 (A): CB 18.646 18.646 18.330 0.316 RESID 147 (A): H 7.927 7.927 7.573 0.354 RESID 148 (Q): N 117.223 117.223 116.160 1.063 RESID 148 (Q): HA 4.150 4.150 4.109 0.041 RESID 148 (Q): CA 58.152 58.152 57.825 0.327 RESID 148 (Q): CB 28.690 28.690 28.738 -0.048 RESID 148 (Q): H 8.468 8.468 7.813 0.655 RESID 149 (A): N 122.546 122.546 120.560 1.986 RESID 149 (A): HA 4.261 4.261 4.361 -0.100 RESID 149 (A): CA 54.230 54.230 53.800 0.430 RESID 149 (A): CB 18.509 18.509 18.831 -0.322 RESID 149 (A): H 8.126 8.126 7.480 0.646 RESID 150 (A): N 122.015 122.015 121.672 0.343 RESID 150 (A): HA 4.273 4.273 4.089 0.184 RESID 150 (A): CA 54.206 54.206 54.232 -0.026 RESID 150 (A): CB 18.731 18.731 18.435 0.296 RESID 150 (A): H 7.871 7.871 7.668 0.203 RESID 151 (L): N 119.651 119.651 117.404 2.247 RESID 151 (L): HA 4.164 4.164 4.018 0.146 RESID 151 (L): CA 57.144 57.144 56.635 0.509 RESID 151 (L): CB 42.148 42.148 41.884 0.264 RESID 151 (L): H 8.117 8.117 7.654 0.463 RESID 152 (Q): N 118.911 118.911 115.736 3.175 RESID 152 (Q): HA 4.237 4.237 4.141 0.096 RESID 152 (Q): CA 57.487 57.487 57.916 -0.429 RESID 152 (Q): CB 28.802 28.802 28.800 0.002 RESID 152 (Q): H 8.149 8.149 7.482 0.667 RESID 153 (A): N 122.168 122.168 121.486 0.682 RESID 153 (A): HA 4.295 4.295 4.258 0.036 RESID 153 (A): CA 53.784 53.784 54.458 -0.674 RESID 153 (A): CB 18.635 18.635 18.798 -0.163 RESID 153 (A): H 7.879 7.879 7.539 0.340 RESID 154 (V): N 115.440 115.440 111.022 4.418 RESID 154 (V): HA 4.172 4.172 4.180 -0.008 RESID 154 (V): CA 63.139 63.139 62.065 1.074 RESID 154 (V): CB 32.383 32.383 31.884 0.499 RESID 154 (V): H 7.651 7.651 7.237 0.414 RESID 155 (N): N 120.174 120.174 116.719 3.455 RESID 155 (N): HA 4.827 4.827 4.833 -0.006 RESID 155 (N): CA 53.906 53.906 53.298 0.607 RESID 155 (N): CB 39.085 39.085 41.440 -2.354 RESID 155 (N): H 8.178 8.178 7.433 0.745 RESID 156 (S): N 116.109 116.109 117.750 -1.641 RESID 156 (S): HA 4.422 4.422 4.455 -0.033 RESID 156 (S): CA 59.160 59.160 58.400 0.760 RESID 156 (S): CB 63.767 63.767 64.006 -0.239 RESID 156 (S): H 8.276 8.276 7.734 0.542 RESID 157 (V): N 121.074 121.074 123.599 -2.525 RESID 157 (V): HA 4.185 4.185 3.954 0.231 RESID 157 (V): CA 62.718 62.718 63.014 -0.296 RESID 157 (V): CB 32.638 32.638 32.146 0.492 RESID 157 (V): H 7.964 7.964 8.474 -0.510 RESID 158 (Q): N 123.454 123.454 121.636 1.818 RESID 158 (Q): HA 4.414 4.414 4.212 0.202 RESID 158 (Q): CA 56.029 56.029 57.022 -0.993 RESID 158 (Q): CB 29.540 29.540 28.922 0.618 RESID 158 (Q): H 8.363 8.363 8.565 -0.202 RESID 159 (S): N 117.041 117.041 113.346 3.695 RESID 159 (S): HA 4.524 4.524 4.565 -0.041 RESID 159 (S): CA 58.714 58.714 57.385 1.329 RESID 159 (S): CB 63.767 63.767 64.836 -1.069 RESID 159 (S): H 8.308 8.308 7.623 0.685 RESID 160 (G): N 110.469 110.469 107.845 2.624 RESID 160 (G): CA 45.520 45.520 44.245 1.275 RESID 160 (G): H 8.375 8.375 8.292 0.083 RESID 161 (N): N 118.524 118.524 118.252 0.272 RESID 161 (N): HA 4.709 4.709 4.592 0.117 RESID 161 (N): CB 39.077 39.077 38.999 0.078 RESID 161 (N): H 8.295 8.295 8.358 -0.063 RESID 162 (L): HA 4.395 4.395 4.314 0.081 RESID 162 (L): CA 55.363 55.363 54.477 0.886 RESID 162 (L): CB 42.458 42.458 41.231 1.227 RESID 162 (L): H 8.192 8.192 8.272 -0.080 N HA C CA CB H RESID 44 (S): ----- 0.148 ----- 0.144 0.007 ----- RESID 45 (K): -0.777 0.083 ----- 0.410 0.438 0.634 RESID 46 (K): 0.640 0.041 ----- 0.764 -0.031 -0.153 RESID 47 (F): 3.470 0.259 ----- -0.042 1.198 0.936 RESID 48 (K): 4.820 -0.176 ----- 1.858 -3.037 0.896 RESID 49 (G): 0.576 ----- ----- 0.054 ----- -0.436 RESID 50 (D): 1.862 -0.575 ----- 2.295 -3.557 -0.023 RESID 51 (S): 0.338 0.159 ----- -2.587 0.264 -0.243 RESID 52 (R): 3.536 0.058 ----- ----- 0.803 0.136 RESID 53 (S): 2.926 -0.021 ----- 0.718 -0.574 0.538 RESID 54 (A): 1.941 0.258 ----- -0.322 1.215 0.215 RESID 55 (G): 3.274 ----- ----- -0.254 ----- -0.127 RESID 56 (V): 4.500 0.381 ----- -0.978 0.903 0.602 RESID 57 (P): ----- -0.075 ----- 0.701 0.052 ----- RESID 58 (S): -1.211 0.273 ----- -2.395 1.413 -1.093 RESID 59 (R): -0.901 -0.399 ----- 2.958 1.927 -0.133 RESID 60 (V): -2.146 -0.290 ----- 0.283 -2.064 0.857 RESID 61 (I): 3.573 -0.066 ----- -1.148 -2.474 0.339 RESID 62 (H): 3.495 -0.165 ----- ----- 0.770 0.059 RESID 63 (I): 4.527 0.294 ----- 0.002 -0.959 0.330 RESID 64 (R): -0.181 -0.366 ----- -0.129 0.105 0.441 RESID 65 (K): -0.828 -0.046 ----- -0.439 -1.060 0.092 RESID 66 (L): -6.120 -0.054 ----- -0.951 -0.853 0.150 RESID 67 (P): ----- 0.049 ----- -0.188 ----- ----- RESID 68 (I): 0.982 -0.088 ----- 0.496 -0.379 -0.135 RESID 69 (D): -1.006 0.091 ----- -1.581 -0.399 -0.247 RESID 70 (V): -2.543 -0.034 ----- -0.828 -1.599 -0.312 RESID 71 (T): -4.150 0.322 ----- -1.019 2.086 0.037 RESID 72 (E): 1.683 -0.270 ----- 2.403 -0.180 0.828 RESID 73 (G): -2.801 ----- ----- 0.791 ----- 0.853 RESID 74 (E): -0.460 -0.141 ----- 0.673 1.573 0.075 RESID 75 (V): 0.046 -0.246 ----- 0.992 -0.123 0.086 RESID 76 (I): 0.842 -0.251 ----- 2.251 0.211 1.170 RESID 77 (S): -3.241 -0.219 ----- 0.820 -0.119 -0.164 RESID 78 (L): 3.438 -0.236 ----- 0.693 0.985 -0.070 RESID 79 (G): -2.072 ----- ----- 1.369 ----- 0.208 RESID 80 (L): -2.409 -0.225 ----- 0.452 -0.127 -0.142 RESID 81 (P): ----- -0.012 ----- -0.520 -0.063 ----- RESID 82 (F): -4.107 -0.203 ----- 0.723 1.085 0.177 RESID 83 (G): 1.505 ----- ----- 1.139 ----- 0.067 RESID 84 (K): -1.968 0.196 ----- -1.466 1.027 -0.949 RESID 85 (V): 1.479 0.075 ----- 0.425 -2.058 -0.438 RESID 86 (T): 1.757 -0.269 ----- 1.903 -1.673 0.160 RESID 87 (N): -2.597 -0.239 ----- -0.273 -1.645 0.158 RESID 88 (L): 0.251 -0.065 ----- 0.126 0.182 0.159 RESID 89 (L): -1.044 -0.019 ----- 0.471 -0.455 -0.331 RESID 90 (M): 2.260 0.152 ----- -0.296 0.058 0.650 RESID 91 (L): 1.810 0.127 ----- -0.172 -1.829 0.049 RESID 92 (K): 3.832 0.021 ----- 1.956 0.150 0.578 RESID 93 (G): -1.332 ----- ----- 0.897 ----- 0.227 RESID 94 (K): -5.254 -0.206 ----- 0.275 -1.330 -0.719 RESID 95 (N): -7.607 -0.244 ----- 1.230 0.153 -0.819 RESID 96 (Q): -4.193 0.187 ----- ----- 1.294 -0.686 RESID 97 (A): -1.171 -0.254 ----- 0.673 1.394 0.090 RESID 98 (F): -0.955 0.107 ----- -1.045 -0.502 0.074 RESID 99 (I): 4.320 -0.266 ----- 0.307 -0.421 -0.087 RESID 100 (E): 5.275 -0.159 ----- -0.003 0.127 -0.015 RESID 101 (M): -0.015 0.775 ----- -1.350 -0.406 -0.175 RESID 102 (N): -2.346 -0.247 ----- 1.835 -2.328 0.480 RESID 103 (T): -5.950 0.186 ----- -0.960 1.000 -0.374 RESID 104 (E): -1.520 -0.034 ----- 0.278 -0.079 0.229 RESID 105 (E): 2.363 0.040 ----- 1.331 0.173 0.052 RESID 106 (A): 0.830 -0.254 ----- 0.352 1.265 0.418 RESID 107 (A): -2.011 -0.044 ----- 1.001 0.716 -0.398 RESID 108 (N): -0.137 -0.029 ----- ----- 1.156 0.449 RESID 109 (T): 0.074 -0.132 ----- 0.528 0.105 0.421 RESID 110 (M): 0.599 -0.571 ----- -0.198 0.605 0.096 RESID 111 (V): 0.227 -0.226 ----- 0.895 0.220 0.408 RESID 112 (N): 0.048 -0.043 ----- 0.965 -0.288 0.519 RESID 113 (Y): 3.840 -0.185 ----- 0.888 -0.701 0.715 RESID 114 (Y): -0.795 0.728 ----- 0.542 -0.246 -0.094 RESID 115 (T): 1.197 0.213 ----- 0.738 0.488 -0.469 RESID 116 (S): 1.629 0.011 ----- 1.155 0.139 -0.166 RESID 117 (V): 2.734 -0.044 ----- -0.005 -2.569 0.805 RESID 118 (T): -0.213 -0.127 ----- 1.965 0.790 -0.186 RESID 119 (P): ----- 0.102 ----- -0.062 -1.379 ----- RESID 120 (V): -3.249 0.349 ----- -1.415 2.144 -0.614 RESID 121 (L): -2.858 -0.159 ----- 0.609 2.330 -0.057 RESID 122 (R): -4.396 -0.021 ----- -0.774 -1.445 0.148 RESID 123 (G): -0.388 ----- ----- 0.729 ----- -0.090 RESID 124 (Q): 1.674 0.304 ----- -0.111 0.910 -0.055 RESID 125 (P): ----- -0.418 ----- 0.339 -0.389 ----- RESID 126 (I): -0.354 0.323 ----- 0.438 -0.483 -0.332 RESID 127 (Y): -1.840 0.400 ----- -1.548 1.887 -0.387 RESID 128 (I): 3.270 0.065 ----- 0.440 -0.503 -0.108 RESID 129 (Q): ----- 0.005 ----- -0.368 ----- ----- RESID 130 (F): -0.614 0.137 ----- -0.057 0.595 0.216 RESID 131 (S): -0.617 -0.048 ----- -2.391 ----- 0.706 RESID 132 (N): 1.085 -0.210 ----- ----- -0.457 -0.158 RESID 133 (H): ----- -0.095 ----- ----- -0.327 0.983 RESID 134 (K): 1.426 0.098 ----- -0.218 0.208 0.117 RESID 135 (E): 0.320 -0.140 ----- 0.004 0.338 0.138 RESID 136 (L): 0.166 0.253 ----- -0.974 1.633 -0.160 RESID 137 (K): 1.864 0.015 ----- ----- -0.886 0.751 RESID 138 (T): ----- 0.316 ----- -1.278 0.777 0.537 RESID 139 (D): 2.293 -0.155 ----- 0.741 -0.210 -0.507 RESID 140 (S): -1.215 -0.106 ----- 0.337 -0.239 0.605 RESID 141 (S): -1.839 0.091 ----- 1.022 0.223 -0.375 RESID 142 (P): ----- 0.001 ----- 1.084 0.098 ----- RESID 143 (N): -2.660 0.158 ----- -0.800 0.739 0.031 RESID 144 (Q): 2.519 0.103 ----- 0.018 1.267 0.410 RESID 145 (A): 1.099 0.181 ----- 0.574 -0.106 0.750 RESID 146 (R): 0.877 -0.016 ----- 0.711 0.041 0.141 RESID 147 (A): 2.374 -0.076 ----- 0.656 0.316 0.354 RESID 148 (Q): 1.063 0.041 ----- 0.327 -0.048 0.655 RESID 149 (A): 1.986 -0.100 ----- 0.430 -0.322 0.646 RESID 150 (A): 0.343 0.184 ----- -0.026 0.296 0.203 RESID 151 (L): 2.247 0.146 ----- 0.509 0.264 0.463 RESID 152 (Q): 3.175 0.096 ----- -0.429 0.002 0.667 RESID 153 (A): 0.682 0.036 ----- -0.674 -0.163 0.340 RESID 154 (V): 4.418 -0.008 ----- 1.074 0.499 0.414 RESID 155 (N): 3.455 -0.006 ----- 0.607 -2.354 0.745 RESID 156 (S): -1.641 -0.033 ----- 0.760 -0.239 0.542 RESID 157 (V): -2.525 0.231 ----- -0.296 0.492 -0.510 RESID 158 (Q): 1.818 0.202 ----- -0.993 0.618 -0.202 RESID 159 (S): 3.695 -0.041 ----- 1.329 -1.069 0.685 RESID 160 (G): 2.624 ----- ----- 1.275 ----- 0.083 RESID 161 (N): 0.272 0.117 ----- ----- 0.078 -0.063 RESID 162 (L): ----- 0.081 ----- 0.886 1.227 -0.080 DATA CS_STAT_INFO N RMS: 2.589 ppm Count: 109 Average Difference: -0.277 +/- 2.586 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 128 Average Difference: -0.019 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.033 ppm Count: 111 Average Difference: -0.244 +/- 1.009 ppm DATA CS_STAT_INFO CB RMS: 1.104 ppm Count: 109 Average Difference: 0.015 +/- 1.109 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 112 Average Difference: -0.136 +/- 0.442 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 43 (D): N 121.087 121.087 119.739 1.348 RESID 43 (D): HA 4.685 4.685 4.746 -0.061 RESID 43 (D): CB 41.399 41.399 41.234 0.165 RESID 43 (D): H 8.570 8.570 8.359 0.211 RESID 44 (S): HA 4.431 4.431 4.828 -0.397 RESID 44 (S): CA 59.142 59.142 57.581 1.561 RESID 44 (S): CB 63.641 63.641 64.219 -0.578 RESID 45 (K): N 122.562 122.562 122.016 0.546 RESID 45 (K): HA 4.300 4.300 4.588 -0.288 RESID 45 (K): CA 56.486 56.486 55.534 0.952 RESID 45 (K): CB 33.111 33.111 34.493 -1.382 RESID 45 (K): H 8.244 8.244 8.337 -0.093 RESID 46 (K): N 121.127 121.127 120.556 0.571 RESID 46 (K): HA 4.306 4.306 4.017 0.289 RESID 46 (K): CA 56.900 56.900 57.861 -0.961 RESID 46 (K): CB 33.124 33.124 32.396 0.728 RESID 46 (K): H 8.047 8.047 8.712 -0.665 RESID 47 (F): N 120.886 120.886 116.553 4.333 RESID 47 (F): HA 4.654 4.654 4.389 0.265 RESID 47 (F): CA 57.787 57.787 59.112 -1.325 RESID 47 (F): CB 39.565 39.565 38.564 1.001 RESID 47 (F): H 8.164 8.164 8.093 0.071 RESID 48 (K): N 123.526 123.526 118.457 5.069 RESID 48 (K): HA 4.342 4.342 4.661 -0.319 RESID 48 (K): CA 56.796 56.796 55.009 1.787 RESID 48 (K): CB 32.662 32.662 36.151 -3.489 RESID 48 (K): H 8.210 8.210 7.457 0.753 RESID 49 (G): N 109.273 109.273 108.336 0.937 RESID 49 (G): CA 45.490 45.490 45.248 0.242 RESID 49 (G): H 7.874 7.874 8.134 -0.260 RESID 50 (D): N 120.470 120.470 119.046 1.424 RESID 50 (D): HA 4.692 4.692 4.880 -0.188 RESID 50 (D): CA 54.661 54.661 52.972 1.689 RESID 50 (D): CB 41.523 41.523 42.444 -0.921 RESID 50 (D): H 8.232 8.232 8.108 0.124 RESID 51 (S): N 116.640 116.640 115.868 0.772 RESID 51 (S): HA 4.469 4.469 4.270 0.199 RESID 51 (S): CA 58.951 58.951 60.786 -1.835 RESID 51 (S): CB 63.803 63.803 63.427 0.376 RESID 51 (S): H 8.352 8.352 8.716 -0.364 RESID 52 (R): N 122.697 122.697 117.650 5.047 RESID 52 (R): HA 4.484 4.484 4.414 0.070 RESID 52 (R): CB 30.781 30.781 29.392 1.389 RESID 52 (R): H 8.365 8.365 8.410 -0.045 RESID 53 (S): N 116.356 116.356 112.750 3.606 RESID 53 (S): HA 4.514 4.514 4.603 -0.089 RESID 53 (S): CA 58.530 58.530 58.448 0.082 RESID 53 (S): CB 63.965 63.965 65.099 -1.134 RESID 53 (S): H 8.223 8.223 7.739 0.484 RESID 54 (A): N 125.938 125.938 124.029 1.909 RESID 54 (A): HA 4.446 4.446 4.166 0.280 RESID 54 (A): CA 52.866 52.866 53.213 -0.347 RESID 54 (A): CB 19.507 19.507 18.506 1.001 RESID 54 (A): H 8.299 8.299 7.642 0.657 RESID 55 (G): N 107.428 107.428 103.758 3.670 RESID 55 (G): CA 45.222 45.222 45.261 -0.039 RESID 55 (G): H 8.288 8.288 8.508 -0.220 RESID 56 (V): N 120.989 120.989 116.319 4.670 RESID 56 (V): HA 4.325 4.325 3.928 0.397 RESID 56 (V): CA 59.819 59.819 60.533 -0.714 RESID 56 (V): CB 32.706 32.706 31.732 0.974 RESID 56 (V): H 7.907 7.907 7.095 0.812 RESID 57 (P): HA 4.532 4.532 4.689 -0.157 RESID 57 (P): CA 64.641 64.641 63.868 0.773 RESID 57 (P): CB 32.303 32.303 32.373 -0.070 RESID 58 (S): N 114.115 114.115 114.394 -0.279 RESID 58 (S): HA 4.627 4.627 4.378 0.249 RESID 58 (S): CA 55.867 55.867 57.952 -2.085 RESID 58 (S): CB 65.207 65.207 64.575 0.632 RESID 58 (S): H 6.755 6.755 7.849 -1.094 RESID 59 (R): N 119.824 119.824 119.671 0.153 RESID 59 (R): HA 4.302 4.302 4.652 -0.350 RESID 59 (R): CA 57.805 57.805 55.300 2.505 RESID 59 (R): CB 31.074 31.074 29.775 1.299 RESID 59 (R): H 8.697 8.697 8.791 -0.094 RESID 60 (V): N 119.347 119.347 119.879 -0.532 RESID 60 (V): HA 4.869 4.869 5.157 -0.288 RESID 60 (V): CA 61.650 61.650 60.629 1.022 RESID 60 (V): CB 32.124 32.124 33.590 -1.466 RESID 60 (V): H 8.803 8.803 7.347 1.456 RESID 61 (I): N 129.046 129.046 126.144 2.902 RESID 61 (I): HA 4.588 4.588 4.589 -0.001 RESID 61 (I): CA 59.142 59.142 60.188 -1.046 RESID 61 (I): CB 40.346 40.346 42.317 -1.971 RESID 61 (I): H 9.495 9.495 9.015 0.480 RESID 62 (H): N 128.103 128.103 125.199 2.904 RESID 62 (H): HA 5.024 5.024 5.292 -0.268 RESID 62 (H): CB 34.318 34.318 33.039 1.279 RESID 62 (H): H 9.304 9.304 9.360 -0.056 RESID 63 (I): N 127.360 127.360 125.928 1.432 RESID 63 (I): HA 4.783 4.783 4.523 0.260 RESID 63 (I): CA 59.605 59.605 59.807 -0.202 RESID 63 (I): CB 40.247 40.247 40.070 0.177 RESID 63 (I): H 8.587 8.587 8.594 -0.007 RESID 64 (R): N 122.183 122.183 123.713 -1.530 RESID 64 (R): HA 4.866 4.866 4.860 0.006 RESID 64 (R): CA 53.976 53.976 54.223 -0.247 RESID 64 (R): CB 34.097 34.097 34.265 -0.168 RESID 64 (R): H 8.607 8.607 8.642 -0.035 RESID 65 (K): N 114.245 114.245 117.566 -3.321 RESID 65 (K): HA 3.837 3.837 3.884 -0.047 RESID 65 (K): CA 56.689 56.689 57.239 -0.550 RESID 65 (K): CB 29.283 29.283 30.609 -1.326 RESID 65 (K): H 8.468 8.468 8.330 0.138 RESID 66 (L): N 115.973 115.973 121.595 -5.622 RESID 66 (L): HA 4.104 4.104 4.177 -0.073 RESID 66 (L): CA 53.570 53.570 54.739 -1.169 RESID 66 (L): CB 41.907 41.907 42.422 -0.515 RESID 66 (L): H 7.784 7.784 7.508 0.276 RESID 67 (P): HA 4.517 4.517 4.456 0.061 RESID 67 (P): CA 62.355 62.355 62.831 -0.476 RESID 68 (I): N 121.007 121.007 117.839 3.168 RESID 68 (I): HA 3.922 3.922 4.099 -0.177 RESID 68 (I): CA 63.187 63.187 62.623 0.563 RESID 68 (I): CB 38.439 38.439 39.417 -0.978 RESID 68 (I): H 8.387 8.387 8.533 -0.146 RESID 69 (D): N 117.859 117.859 120.774 -2.915 RESID 69 (D): HA 4.578 4.578 4.406 0.172 RESID 69 (D): CA 53.588 53.588 55.686 -2.098 RESID 69 (D): CB 39.613 39.613 39.843 -0.230 RESID 69 (D): H 8.363 8.363 8.649 -0.286 RESID 70 (V): N 117.787 117.787 120.171 -2.384 RESID 70 (V): HA 4.051 4.051 4.400 -0.349 RESID 70 (V): CA 62.118 62.118 62.517 -0.399 RESID 70 (V): CB 32.002 32.002 33.505 -1.503 RESID 70 (V): H 7.002 7.002 7.341 -0.339 RESID 71 (T): N 115.673 115.673 116.896 -1.223 RESID 71 (T): HA 4.700 4.700 4.759 -0.059 RESID 71 (T): CA 60.279 60.279 59.553 0.726 RESID 71 (T): CB 72.639 72.639 71.332 1.307 RESID 71 (T): H 8.138 8.138 8.701 -0.563 RESID 72 (E): N 121.506 121.506 120.583 0.923 RESID 72 (E): HA 3.951 3.951 4.131 -0.180 RESID 72 (E): CA 61.505 61.505 60.071 1.434 RESID 72 (E): CB 29.110 29.110 29.249 -0.139 RESID 72 (E): H 9.653 9.653 8.906 0.747 RESID 73 (G): N 104.499 104.499 105.745 -1.246 RESID 73 (G): CA 47.190 47.190 46.357 0.833 RESID 73 (G): H 8.802 8.802 7.913 0.889 RESID 74 (E): N 121.341 121.341 122.207 -0.866 RESID 74 (E): HA 4.021 4.021 4.220 -0.199 RESID 74 (E): CA 59.269 59.269 58.422 0.848 RESID 74 (E): CB 30.860 30.860 29.785 1.075 RESID 74 (E): H 7.631 7.631 7.576 0.055 RESID 75 (V): N 119.029 119.029 119.938 -0.909 RESID 75 (V): HA 3.503 3.503 3.690 -0.187 RESID 75 (V): CA 66.940 66.940 66.180 0.760 RESID 75 (V): CB 31.332 31.332 31.715 -0.383 RESID 75 (V): H 7.454 7.454 7.496 -0.042 RESID 76 (I): N 118.098 118.098 117.540 0.558 RESID 76 (I): HA 3.591 3.591 3.819 -0.228 RESID 76 (I): CA 66.091 66.091 64.187 1.904 RESID 76 (I): CB 38.465 38.465 38.275 0.190 RESID 76 (I): H 8.381 8.381 7.325 1.056 RESID 77 (S): N 113.730 113.730 116.672 -2.942 RESID 77 (S): HA 4.101 4.101 4.314 -0.213 RESID 77 (S): CA 62.431 62.431 61.534 0.897 RESID 77 (S): CB 63.006 63.006 63.077 -0.071 RESID 77 (S): H 7.890 7.890 7.792 0.098 RESID 78 (L): N 119.724 119.724 116.289 3.435 RESID 78 (L): HA 4.342 4.342 4.550 -0.208 RESID 78 (L): CA 56.973 56.973 56.130 0.843 RESID 78 (L): CB 42.811 42.811 41.782 1.030 RESID 78 (L): H 7.518 7.518 7.546 -0.028 RESID 79 (G): N 102.110 102.110 104.534 -2.424 RESID 79 (G): CA 46.081 46.081 44.858 1.223 RESID 79 (G): H 7.949 7.949 7.670 0.279 RESID 80 (L): N 119.851 119.851 122.080 -2.229 RESID 80 (L): HA 4.661 4.661 4.879 -0.218 RESID 80 (L): CA 57.847 57.847 57.283 0.564 RESID 80 (L): CB 40.388 40.388 40.530 -0.142 RESID 80 (L): H 7.163 7.163 7.302 -0.139 RESID 81 (P): HA 4.127 4.127 4.144 -0.017 RESID 81 (P): CA 64.817 64.817 65.304 -0.487 RESID 81 (P): CB 30.745 30.745 30.809 -0.064 RESID 82 (F): N 112.312 112.312 116.495 -4.183 RESID 82 (F): HA 4.491 4.491 4.683 -0.192 RESID 82 (F): CA 58.225 58.225 57.514 0.711 RESID 82 (F): CB 40.814 40.814 39.707 1.107 RESID 82 (F): H 7.780 7.780 7.610 0.170 RESID 83 (G): N 106.373 106.373 105.054 1.319 RESID 83 (G): CA 45.626 45.626 44.498 1.129 RESID 83 (G): H 7.619 7.619 7.554 0.065 RESID 84 (K): N 118.665 118.665 120.548 -1.883 RESID 84 (K): HA 4.495 4.495 4.386 0.109 RESID 84 (K): CA 55.108 55.108 55.999 -0.891 RESID 84 (K): CB 34.061 34.061 32.994 1.067 RESID 84 (K): H 7.477 7.477 8.493 -1.016 RESID 85 (V): N 126.117 126.117 126.730 -0.613 RESID 85 (V): HA 4.669 4.669 4.303 0.366 RESID 85 (V): CA 61.950 61.950 62.090 -0.140 RESID 85 (V): CB 32.297 32.297 32.754 -0.457 RESID 85 (V): H 8.229 8.229 8.474 -0.245 RESID 86 (T): N 119.090 119.090 121.902 -2.812 RESID 86 (T): HA 4.322 4.322 4.517 -0.195 RESID 86 (T): CA 62.949 62.949 61.379 1.570 RESID 86 (T): CB 68.640 68.640 69.484 -0.844 RESID 86 (T): H 9.217 9.217 9.060 0.157 RESID 87 (N): N 117.616 117.616 118.896 -1.280 RESID 87 (N): HA 4.837 4.837 5.033 -0.196 RESID 87 (N): CA 52.570 52.570 52.216 0.354 RESID 87 (N): CB 41.273 41.273 42.084 -0.811 RESID 87 (N): H 7.933 7.933 7.833 0.100 RESID 88 (L): N 121.922 121.922 121.934 -0.012 RESID 88 (L): HA 4.994 4.994 4.979 0.015 RESID 88 (L): CA 54.684 54.684 55.172 -0.488 RESID 88 (L): CB 46.206 46.206 45.759 0.447 RESID 88 (L): H 8.571 8.571 8.430 0.141 RESID 89 (L): N 125.206 125.206 126.683 -1.477 RESID 89 (L): HA 4.831 4.831 4.827 0.004 RESID 89 (L): CA 54.525 54.525 54.172 0.353 RESID 89 (L): CB 45.934 45.934 45.758 0.176 RESID 89 (L): H 8.868 8.868 9.196 -0.328 RESID 90 (M): N 126.444 126.444 125.445 0.999 RESID 90 (M): HA 4.774 4.774 4.547 0.227 RESID 90 (M): CA 54.733 54.733 54.924 -0.191 RESID 90 (M): CB 33.348 33.348 31.946 1.402 RESID 90 (M): H 9.340 9.340 8.509 0.831 RESID 91 (L): N 126.055 126.055 128.503 -2.448 RESID 91 (L): HA 4.759 4.759 4.558 0.201 RESID 91 (L): CA 52.898 52.898 53.267 -0.369 RESID 91 (L): CB 40.799 40.799 42.174 -1.375 RESID 91 (L): H 8.395 8.395 8.544 -0.149 RESID 92 (K): N 124.396 124.396 120.637 3.759 RESID 92 (K): HA 4.109 4.109 4.088 0.021 RESID 92 (K): CA 59.587 59.587 57.692 1.895 RESID 92 (K): CB 32.239 32.239 32.549 -0.310 RESID 92 (K): H 8.366 8.366 7.340 1.026 RESID 93 (G): N 108.853 108.853 109.190 -0.337 RESID 93 (G): CA 45.968 45.968 45.031 0.937 RESID 93 (G): H 8.939 8.939 8.601 0.338 RESID 94 (K): N 115.629 115.629 120.214 -4.585 RESID 94 (K): HA 4.499 4.499 4.596 -0.097 RESID 94 (K): CA 54.376 54.376 54.483 -0.107 RESID 94 (K): CB 33.466 33.466 35.020 -1.554 RESID 94 (K): H 7.354 7.354 7.738 -0.384 RESID 95 (N): N 115.799 115.799 121.128 -5.329 RESID 95 (N): HA 4.482 4.482 4.777 -0.295 RESID 95 (N): CA 54.504 54.504 53.624 0.880 RESID 95 (N): CB 37.098 37.098 38.000 -0.902 RESID 95 (N): H 8.106 8.106 8.911 -0.805 RESID 96 (Q): N 113.336 113.336 117.847 -4.511 RESID 96 (Q): HA 5.210 5.210 5.156 0.054 RESID 96 (Q): CB 35.874 35.874 34.223 1.651 RESID 96 (Q): H 7.354 7.354 7.749 -0.395 RESID 97 (A): N 119.398 119.398 120.795 -1.397 RESID 97 (A): HA 4.925 4.925 5.047 -0.122 RESID 97 (A): CA 51.566 51.566 50.747 0.819 RESID 97 (A): CB 24.215 24.215 22.776 1.440 RESID 97 (A): H 8.647 8.647 8.365 0.282 RESID 98 (F): N 116.037 116.037 117.350 -1.313 RESID 98 (F): HA 5.837 5.837 5.788 0.049 RESID 98 (F): CA 55.795 55.795 56.677 -0.882 RESID 98 (F): CB 43.495 43.495 43.839 -0.344 RESID 98 (F): H 9.084 9.084 8.645 0.439 RESID 99 (I): N 118.305 118.305 113.871 4.434 RESID 99 (I): HA 4.764 4.764 4.886 -0.122 RESID 99 (I): CA 60.096 60.096 59.855 0.241 RESID 99 (I): CB 42.405 42.405 42.437 -0.032 RESID 99 (I): H 9.122 9.122 8.775 0.347 RESID 100 (E): N 127.259 127.259 121.929 5.330 RESID 100 (E): HA 5.036 5.036 5.305 -0.269 RESID 100 (E): CA 54.651 54.651 54.372 0.279 RESID 100 (E): CB 33.823 33.823 33.828 -0.005 RESID 100 (E): H 8.492 8.492 8.132 0.360 RESID 101 (M): N 123.186 123.186 122.619 0.567 RESID 101 (M): HA 5.744 5.744 4.998 0.746 RESID 101 (M): CA 52.032 52.032 53.227 -1.195 RESID 101 (M): CB 32.623 32.623 32.875 -0.252 RESID 101 (M): H 8.879 8.879 8.972 -0.093 RESID 102 (N): N 116.695 116.695 119.965 -3.270 RESID 102 (N): HA 4.392 4.392 4.631 -0.239 RESID 102 (N): CA 56.592 56.592 55.142 1.450 RESID 102 (N): CB 37.748 37.748 39.721 -1.973 RESID 102 (N): H 9.131 9.131 8.653 0.478 RESID 103 (T): N 104.623 104.623 110.438 -5.815 RESID 103 (T): HA 4.817 4.817 4.569 0.248 RESID 103 (T): CA 58.908 58.908 59.951 -1.043 RESID 103 (T): CB 72.994 72.994 72.288 0.706 RESID 103 (T): H 7.326 7.326 7.559 -0.233 RESID 104 (E): N 122.574 122.574 124.631 -2.057 RESID 104 (E): HA 3.933 3.933 3.979 -0.046 RESID 104 (E): CA 60.193 60.193 60.034 0.159 RESID 104 (E): CB 29.434 29.434 29.506 -0.072 RESID 104 (E): H 9.370 9.370 9.147 0.223 RESID 105 (E): N 120.124 120.124 117.935 2.189 RESID 105 (E): HA 4.203 4.203 4.172 0.031 RESID 105 (E): CA 60.277 60.277 58.959 1.318 RESID 105 (E): CB 29.233 29.233 29.072 0.161 RESID 105 (E): H 8.726 8.726 8.671 0.055 RESID 106 (A): N 124.279 124.279 123.357 0.922 RESID 106 (A): HA 4.282 4.282 4.508 -0.226 RESID 106 (A): CA 55.261 55.261 54.876 0.385 RESID 106 (A): CB 19.789 19.789 18.498 1.291 RESID 106 (A): H 8.367 8.367 8.076 0.291 RESID 107 (A): N 118.758 118.758 121.097 -2.339 RESID 107 (A): HA 4.071 4.071 4.099 -0.028 RESID 107 (A): CA 55.747 55.747 54.912 0.835 RESID 107 (A): CB 19.544 19.544 18.766 0.778 RESID 107 (A): H 7.457 7.457 7.794 -0.337 RESID 108 (N): N 116.774 116.774 116.924 -0.150 RESID 108 (N): HA 4.725 4.725 4.807 -0.082 RESID 108 (N): CB 39.644 39.644 38.316 1.328 RESID 108 (N): H 8.988 8.988 8.590 0.398 RESID 109 (T): N 116.907 116.907 116.964 -0.057 RESID 109 (T): HA 3.959 3.959 4.111 -0.152 RESID 109 (T): CA 66.836 66.836 66.542 0.294 RESID 109 (T): CB 68.762 68.762 68.799 -0.037 RESID 109 (T): H 8.602 8.602 8.296 0.306 RESID 110 (M): N 123.180 123.180 122.448 0.732 RESID 110 (M): HA 2.229 2.229 2.911 -0.682 RESID 110 (M): CA 59.188 59.188 59.401 -0.213 RESID 110 (M): CB 32.869 32.869 32.257 0.612 RESID 110 (M): H 7.807 7.807 7.778 0.029 RESID 111 (V): N 118.497 118.497 118.085 0.412 RESID 111 (V): HA 3.315 3.315 3.503 -0.188 RESID 111 (V): CA 67.388 67.388 66.478 0.910 RESID 111 (V): CB 31.339 31.339 30.982 0.357 RESID 111 (V): H 8.292 8.292 7.705 0.587 RESID 112 (N): N 118.524 118.524 118.113 0.411 RESID 112 (N): HA 4.395 4.395 4.446 -0.051 RESID 112 (N): CA 56.745 56.745 55.744 1.001 RESID 112 (N): CB 38.347 38.347 38.659 -0.312 RESID 112 (N): H 8.346 8.346 7.706 0.640 RESID 113 (Y): N 123.463 123.463 119.364 4.099 RESID 113 (Y): HA 4.102 4.102 4.343 -0.241 RESID 113 (Y): CA 62.422 62.422 61.451 0.971 RESID 113 (Y): CB 38.682 38.682 39.581 -0.899 RESID 113 (Y): H 8.316 8.316 7.514 0.802 RESID 114 (Y): N 116.024 116.024 117.298 -1.274 RESID 114 (Y): HA 5.264 5.264 4.697 0.567 RESID 114 (Y): CA 59.510 59.510 59.362 0.148 RESID 114 (Y): CB 37.319 37.319 37.377 -0.058 RESID 114 (Y): H 7.899 7.899 8.048 -0.149 RESID 115 (T): N 113.313 113.313 112.513 0.800 RESID 115 (T): HA 4.379 4.379 4.223 0.156 RESID 115 (T): CA 65.104 65.104 63.805 1.299 RESID 115 (T): CB 69.450 69.450 68.721 0.729 RESID 115 (T): H 7.654 7.654 8.202 -0.548 RESID 116 (S): N 116.083 116.083 115.635 0.448 RESID 116 (S): HA 4.577 4.577 4.644 -0.067 RESID 116 (S): CA 59.658 59.658 58.110 1.548 RESID 116 (S): CB 64.422 64.422 64.788 -0.366 RESID 116 (S): H 7.377 7.377 7.755 -0.378 RESID 117 (V): N 123.276 123.276 118.395 4.881 RESID 117 (V): HA 4.154 4.154 4.586 -0.432 RESID 117 (V): CA 61.222 61.222 60.324 0.898 RESID 117 (V): CB 33.310 33.310 35.501 -2.191 RESID 117 (V): H 7.710 7.710 7.394 0.316 RESID 118 (T): N 121.250 121.250 119.527 1.723 RESID 118 (T): HA 4.572 4.572 4.612 -0.040 RESID 118 (T): CA 60.999 60.999 59.085 1.914 RESID 118 (T): CB 70.259 70.259 69.248 1.012 RESID 118 (T): H 8.060 8.060 8.208 -0.148 RESID 119 (P): HA 4.550 4.550 4.428 0.122 RESID 119 (P): CA 62.447 62.447 62.425 0.022 RESID 119 (P): CB 30.587 30.587 31.925 -1.338 RESID 120 (V): N 117.709 117.709 121.579 -3.870 RESID 120 (V): HA 4.792 4.792 4.466 0.326 RESID 120 (V): CA 59.893 59.893 61.276 -1.383 RESID 120 (V): CB 36.046 36.046 33.760 2.286 RESID 120 (V): H 7.678 7.678 8.148 -0.470 RESID 121 (L): N 123.961 123.961 127.107 -3.146 RESID 121 (L): HA 4.614 4.614 4.740 -0.126 RESID 121 (L): CA 54.193 54.193 53.970 0.223 RESID 121 (L): CB 46.727 46.727 44.507 2.220 RESID 121 (L): H 8.483 8.483 8.710 -0.227 RESID 122 (R): N 121.964 121.964 123.733 -1.769 RESID 122 (R): HA 3.911 3.911 4.000 -0.089 RESID 122 (R): CA 56.814 56.814 57.065 -0.251 RESID 122 (R): CB 27.992 27.992 28.846 -0.854 RESID 122 (R): H 9.418 9.418 9.187 0.231 RESID 123 (G): N 102.866 102.866 101.927 0.939 RESID 123 (G): CA 45.564 45.564 45.059 0.505 RESID 123 (G): H 8.303 8.303 8.359 -0.056 RESID 124 (Q): N 122.073 122.073 120.725 1.348 RESID 124 (Q): HA 4.998 4.998 4.677 0.321 RESID 124 (Q): CA 52.147 52.147 52.361 -0.214 RESID 124 (Q): CB 30.878 30.878 29.536 1.342 RESID 124 (Q): H 8.005 8.005 7.922 0.083 RESID 125 (P): HA 4.862 4.862 5.222 -0.360 RESID 125 (P): CA 62.867 62.867 62.675 0.192 RESID 125 (P): CB 32.185 32.185 32.438 -0.253 RESID 126 (I): N 116.469 116.469 118.029 -1.560 RESID 126 (I): HA 4.572 4.572 4.387 0.185 RESID 126 (I): CA 59.106 59.106 58.704 0.402 RESID 126 (I): CB 39.955 39.955 40.832 -0.877 RESID 126 (I): H 7.609 7.609 8.061 -0.452 RESID 127 (Y): N 117.550 117.550 120.053 -2.503 RESID 127 (Y): HA 4.856 4.856 4.425 0.431 RESID 127 (Y): CA 56.912 56.912 58.745 -1.833 RESID 127 (Y): CB 41.047 41.047 39.405 1.642 RESID 127 (Y): H 7.580 7.580 7.958 -0.378 RESID 128 (I): N 122.996 122.996 120.068 2.928 RESID 128 (I): HA 4.807 4.807 4.933 -0.126 RESID 128 (I): CA 59.873 59.873 59.355 0.518 RESID 128 (I): CB 40.955 40.955 41.419 -0.464 RESID 128 (I): H 8.358 8.358 8.508 -0.150 RESID 129 (Q): HA 4.633 4.633 4.641 -0.008 RESID 129 (Q): CA 54.028 54.028 54.136 -0.108 RESID 130 (F): N 119.970 119.970 119.320 0.650 RESID 130 (F): HA 4.729 4.729 4.715 0.014 RESID 130 (F): CA 60.078 60.078 59.985 0.093 RESID 130 (F): CB 39.959 39.959 39.682 0.277 RESID 130 (F): H 8.854 8.854 8.611 0.243 RESID 131 (S): N 116.736 116.736 115.718 1.018 RESID 131 (S): HA 4.665 4.665 4.727 -0.062 RESID 131 (S): CA 55.140 55.140 57.073 -1.933 RESID 131 (S): H 9.125 9.125 8.295 0.830 RESID 132 (N): N 123.064 123.064 121.392 1.672 RESID 132 (N): HA 4.565 4.565 4.649 -0.083 RESID 132 (N): CB 38.317 38.317 38.858 -0.541 RESID 132 (N): H 8.756 8.756 8.689 0.067 RESID 133 (H): HA 4.416 4.416 4.558 -0.142 RESID 133 (H): CB 29.742 29.742 30.715 -0.973 RESID 133 (H): H 8.692 8.692 7.603 1.089 RESID 134 (K): N 121.215 121.215 121.272 -0.057 RESID 134 (K): HA 4.469 4.469 4.251 0.218 RESID 134 (K): CA 56.623 56.623 57.900 -1.277 RESID 134 (K): CB 33.037 33.037 33.249 -0.212 RESID 134 (K): H 8.768 8.768 8.694 0.075 RESID 135 (E): N 114.817 114.817 113.645 1.172 RESID 135 (E): HA 4.308 4.308 4.832 -0.524 RESID 135 (E): CA 54.859 54.859 55.008 -0.149 RESID 135 (E): CB 32.466 32.466 32.035 0.430 RESID 135 (E): H 7.691 7.691 7.635 0.056 RESID 136 (L): N 122.603 122.603 121.720 0.883 RESID 136 (L): HA 4.625 4.625 4.393 0.232 RESID 136 (L): CA 53.906 53.906 54.761 -0.855 RESID 136 (L): CB 43.531 43.531 42.494 1.037 RESID 136 (L): H 8.687 8.687 8.778 -0.091 RESID 137 (K): N 126.409 126.409 125.871 0.538 RESID 137 (K): HA 4.553 4.553 4.515 0.038 RESID 137 (K): CB 33.109 33.109 34.147 -1.038 RESID 137 (K): H 9.159 9.159 8.316 0.843 RESID 138 (T): HA 4.788 4.788 4.404 0.384 RESID 138 (T): CA 60.386 60.386 63.071 -2.685 RESID 138 (T): CB 70.443 70.443 69.469 0.974 RESID 138 (T): H 8.675 8.675 8.387 0.288 RESID 139 (D): N 122.044 122.044 122.042 0.002 RESID 139 (D): HA 4.670 4.670 4.599 0.071 RESID 139 (D): CA 54.715 54.715 55.408 -0.693 RESID 139 (D): CB 41.346 41.346 40.954 0.392 RESID 139 (D): H 8.405 8.405 8.667 -0.262 RESID 140 (S): N 114.360 114.360 115.520 -1.160 RESID 140 (S): HA 4.489 4.489 4.428 0.061 RESID 140 (S): CA 58.300 58.300 59.256 -0.956 RESID 140 (S): CB 63.512 63.512 63.478 0.034 RESID 140 (S): H 8.279 8.279 8.199 0.080 RESID 141 (S): N 115.696 115.696 114.009 1.687 RESID 141 (S): HA 4.500 4.500 4.837 -0.337 RESID 141 (S): CA 58.710 58.710 55.409 3.301 RESID 141 (S): CB 63.828 63.828 64.296 -0.469 RESID 141 (S): H 8.106 8.106 7.591 0.515 RESID 142 (P): HA 4.543 4.543 4.408 0.135 RESID 142 (P): CA 64.847 64.847 63.718 1.129 RESID 142 (P): CB 32.064 32.064 31.686 0.378 RESID 143 (N): N 116.422 116.422 117.626 -1.204 RESID 143 (N): HA 4.681 4.681 4.445 0.236 RESID 143 (N): CA 54.616 54.616 55.031 -0.415 RESID 143 (N): CB 38.645 38.645 37.881 0.764 RESID 143 (N): H 8.381 8.381 8.014 0.367 RESID 144 (Q): N 121.280 121.280 121.238 0.042 RESID 144 (Q): HA 4.402 4.402 4.076 0.326 RESID 144 (Q): CA 57.559 57.559 58.866 -1.307 RESID 144 (Q): CB 28.900 28.900 28.651 0.249 RESID 144 (Q): H 8.129 8.129 7.582 0.547 RESID 145 (A): N 123.393 123.393 120.087 3.306 RESID 145 (A): HA 4.277 4.277 4.161 0.116 RESID 145 (A): CA 55.183 55.183 54.639 0.544 RESID 145 (A): CB 18.350 18.350 18.402 -0.052 RESID 145 (A): H 8.333 8.333 7.941 0.392 RESID 146 (R): N 118.694 118.694 119.270 -0.576 RESID 146 (R): HA 4.246 4.246 4.286 -0.040 RESID 146 (R): CA 58.458 58.458 57.483 0.975 RESID 146 (R): CB 30.577 30.577 30.186 0.391 RESID 146 (R): H 8.039 8.039 7.503 0.536 RESID 147 (A): N 123.975 123.975 122.039 1.936 RESID 147 (A): HA 4.115 4.115 4.129 -0.014 RESID 147 (A): CA 55.076 55.076 55.035 0.042 RESID 147 (A): CB 18.646 18.646 18.237 0.409 RESID 147 (A): H 7.927 7.927 7.774 0.153 RESID 148 (Q): N 117.223 117.223 118.363 -1.140 RESID 148 (Q): HA 4.150 4.150 4.022 0.128 RESID 148 (Q): CA 58.152 58.152 58.768 -0.616 RESID 148 (Q): CB 28.690 28.690 28.653 0.037 RESID 148 (Q): H 8.468 8.468 8.239 0.229 RESID 149 (A): N 122.546 122.546 121.606 0.940 RESID 149 (A): HA 4.261 4.261 4.175 0.086 RESID 149 (A): CA 54.230 54.230 54.369 -0.139 RESID 149 (A): CB 18.509 18.509 18.159 0.350 RESID 149 (A): H 8.126 8.126 7.515 0.611 RESID 150 (A): N 122.015 122.015 120.555 1.460 RESID 150 (A): HA 4.273 4.273 4.176 0.097 RESID 150 (A): CA 54.206 54.206 54.339 -0.133 RESID 150 (A): CB 18.731 18.731 18.591 0.140 RESID 150 (A): H 7.871 7.871 7.622 0.249 RESID 151 (L): N 119.651 119.651 119.048 0.603 RESID 151 (L): HA 4.164 4.164 3.939 0.225 RESID 151 (L): CA 57.144 57.144 57.274 -0.130 RESID 151 (L): CB 42.148 42.148 41.971 0.177 RESID 151 (L): H 8.117 8.117 7.779 0.338 RESID 152 (Q): N 118.911 118.911 115.285 3.626 RESID 152 (Q): HA 4.237 4.237 4.112 0.125 RESID 152 (Q): CA 57.487 57.487 57.424 0.063 RESID 152 (Q): CB 28.802 28.802 28.735 0.067 RESID 152 (Q): H 8.149 8.149 7.600 0.549 RESID 153 (A): N 122.168 122.168 121.182 0.986 RESID 153 (A): HA 4.295 4.295 4.297 -0.002 RESID 153 (A): CA 53.784 53.784 53.792 -0.008 RESID 153 (A): CB 18.635 18.635 19.382 -0.747 RESID 153 (A): H 7.879 7.879 7.524 0.355 RESID 154 (V): N 115.440 115.440 112.815 2.625 RESID 154 (V): HA 4.172 4.172 4.376 -0.204 RESID 154 (V): CA 63.139 63.139 62.318 0.821 RESID 154 (V): CB 32.383 32.383 32.845 -0.462 RESID 154 (V): H 7.651 7.651 7.255 0.396 RESID 155 (N): N 120.174 120.174 116.849 3.325 RESID 155 (N): HA 4.827 4.827 4.966 -0.140 RESID 155 (N): CA 53.906 53.906 52.852 1.054 RESID 155 (N): CB 39.085 39.085 42.350 -3.265 RESID 155 (N): H 8.178 8.178 7.553 0.625 RESID 156 (S): N 116.109 116.109 115.662 0.447 RESID 156 (S): HA 4.422 4.422 4.649 -0.227 RESID 156 (S): CA 59.160 59.160 57.504 1.656 RESID 156 (S): CB 63.767 63.767 64.502 -0.735 RESID 156 (S): H 8.276 8.276 8.313 -0.037 RESID 157 (V): N 121.074 121.074 124.823 -3.749 RESID 157 (V): HA 4.185 4.185 3.958 0.227 RESID 157 (V): CA 62.718 62.718 63.430 -0.712 RESID 157 (V): CB 32.638 32.638 32.114 0.524 RESID 157 (V): H 7.964 7.964 8.472 -0.508 RESID 158 (Q): N 123.454 123.454 116.171 7.283 RESID 158 (Q): HA 4.414 4.414 3.881 0.533 RESID 158 (Q): CA 56.029 56.029 56.765 -0.736 RESID 158 (Q): CB 29.540 29.540 26.500 3.040 RESID 158 (Q): H 8.363 8.363 7.777 0.586 RESID 159 (S): N 117.041 117.041 113.155 3.886 RESID 159 (S): HA 4.524 4.524 4.341 0.183 RESID 159 (S): CA 58.714 58.714 58.919 -0.205 RESID 159 (S): CB 63.767 63.767 63.451 0.316 RESID 159 (S): H 8.308 8.308 8.173 0.135 RESID 160 (G): N 110.469 110.469 109.698 0.771 RESID 160 (G): CA 45.520 45.520 45.180 0.340 RESID 160 (G): H 8.375 8.375 7.570 0.805 RESID 161 (N): N 118.524 118.524 117.134 1.390 RESID 161 (N): HA 4.709 4.709 4.720 -0.011 RESID 161 (N): CB 39.077 39.077 38.412 0.665 RESID 161 (N): H 8.295 8.295 8.482 -0.187 RESID 162 (L): HA 4.395 4.395 3.960 0.435 RESID 162 (L): CA 55.363 55.363 55.614 -0.251 RESID 162 (L): CB 42.458 42.458 39.311 3.147 RESID 162 (L): H 8.192 8.192 8.103 0.089 N HA C CA CB H RESID 44 (S): ----- -0.397 ----- 1.561 -0.578 ----- RESID 45 (K): 0.546 -0.288 ----- 0.952 -1.382 -0.093 RESID 46 (K): 0.571 0.289 ----- -0.961 0.728 -0.665 RESID 47 (F): 4.333 0.265 ----- -1.325 1.001 0.071 RESID 48 (K): 5.069 -0.319 ----- 1.787 -3.489 0.753 RESID 49 (G): 0.937 ----- ----- 0.242 ----- -0.260 RESID 50 (D): 1.424 -0.188 ----- 1.689 -0.921 0.124 RESID 51 (S): 0.772 0.199 ----- -1.835 0.376 -0.364 RESID 52 (R): 5.047 0.070 ----- ----- 1.389 -0.045 RESID 53 (S): 3.606 -0.089 ----- 0.082 -1.134 0.484 RESID 54 (A): 1.909 0.280 ----- -0.347 1.001 0.657 RESID 55 (G): 3.670 ----- ----- -0.039 ----- -0.220 RESID 56 (V): 4.670 0.397 ----- -0.714 0.974 0.812 RESID 57 (P): ----- -0.157 ----- 0.773 -0.070 ----- RESID 58 (S): -0.279 0.249 ----- -2.085 0.632 -1.094 RESID 59 (R): 0.153 -0.350 ----- 2.505 1.299 -0.094 RESID 60 (V): -0.532 -0.288 ----- 1.022 -1.466 1.456 RESID 61 (I): 2.902 -0.001 ----- -1.046 -1.971 0.480 RESID 62 (H): 2.904 -0.268 ----- ----- 1.279 -0.056 RESID 63 (I): 1.432 0.260 ----- -0.202 0.177 -0.007 RESID 64 (R): -1.530 0.006 ----- -0.247 -0.168 -0.035 RESID 65 (K): -3.321 -0.047 ----- -0.550 -1.326 0.138 RESID 66 (L): -5.622 -0.073 ----- -1.169 -0.515 0.276 RESID 67 (P): ----- 0.061 ----- -0.476 ----- ----- RESID 68 (I): 3.168 -0.177 ----- 0.563 -0.978 -0.146 RESID 69 (D): -2.915 0.172 ----- -2.098 -0.230 -0.286 RESID 70 (V): -2.384 -0.349 ----- -0.399 -1.503 -0.339 RESID 71 (T): -1.223 -0.059 ----- 0.726 1.307 -0.563 RESID 72 (E): 0.923 -0.180 ----- 1.434 -0.139 0.747 RESID 73 (G): -1.246 ----- ----- 0.833 ----- 0.889 RESID 74 (E): -0.866 -0.199 ----- 0.848 1.075 0.055 RESID 75 (V): -0.909 -0.187 ----- 0.760 -0.383 -0.042 RESID 76 (I): 0.558 -0.228 ----- 1.904 0.190 1.056 RESID 77 (S): -2.942 -0.213 ----- 0.897 -0.071 0.098 RESID 78 (L): 3.435 -0.208 ----- 0.843 1.030 -0.028 RESID 79 (G): -2.424 ----- ----- 1.223 ----- 0.279 RESID 80 (L): -2.229 -0.218 ----- 0.564 -0.142 -0.139 RESID 81 (P): ----- -0.017 ----- -0.487 -0.064 ----- RESID 82 (F): -4.183 -0.192 ----- 0.711 1.107 0.170 RESID 83 (G): 1.319 ----- ----- 1.129 ----- 0.065 RESID 84 (K): -1.883 0.109 ----- -0.891 1.067 -1.016 RESID 85 (V): -0.613 0.366 ----- -0.140 -0.457 -0.245 RESID 86 (T): -2.812 -0.195 ----- 1.570 -0.844 0.157 RESID 87 (N): -1.280 -0.196 ----- 0.354 -0.811 0.100 RESID 88 (L): -0.012 0.015 ----- -0.488 0.447 0.141 RESID 89 (L): -1.477 0.004 ----- 0.353 0.176 -0.328 RESID 90 (M): 0.999 0.227 ----- -0.191 1.402 0.831 RESID 91 (L): -2.448 0.201 ----- -0.369 -1.375 -0.149 RESID 92 (K): 3.759 0.021 ----- 1.895 -0.310 1.026 RESID 93 (G): -0.337 ----- ----- 0.937 ----- 0.338 RESID 94 (K): -4.585 -0.097 ----- -0.107 -1.554 -0.384 RESID 95 (N): -5.329 -0.295 ----- 0.880 -0.902 -0.805 RESID 96 (Q): -4.511 0.054 ----- ----- 1.651 -0.395 RESID 97 (A): -1.397 -0.122 ----- 0.819 1.440 0.282 RESID 98 (F): -1.313 0.049 ----- -0.882 -0.344 0.439 RESID 99 (I): 4.434 -0.122 ----- 0.241 -0.032 0.347 RESID 100 (E): 5.330 -0.269 ----- 0.279 -0.005 0.360 RESID 101 (M): 0.567 0.746 ----- -1.195 -0.252 -0.093 RESID 102 (N): -3.270 -0.239 ----- 1.450 -1.973 0.478 RESID 103 (T): -5.815 0.248 ----- -1.043 0.706 -0.233 RESID 104 (E): -2.057 -0.046 ----- 0.159 -0.072 0.223 RESID 105 (E): 2.189 0.031 ----- 1.318 0.161 0.055 RESID 106 (A): 0.922 -0.226 ----- 0.385 1.291 0.291 RESID 107 (A): -2.339 -0.028 ----- 0.835 0.778 -0.337 RESID 108 (N): -0.150 -0.082 ----- ----- 1.328 0.398 RESID 109 (T): -0.057 -0.152 ----- 0.294 -0.037 0.306 RESID 110 (M): 0.732 -0.682 ----- -0.213 0.612 0.029 RESID 111 (V): 0.412 -0.188 ----- 0.910 0.357 0.587 RESID 112 (N): 0.411 -0.051 ----- 1.001 -0.312 0.640 RESID 113 (Y): 4.099 -0.241 ----- 0.971 -0.899 0.802 RESID 114 (Y): -1.274 0.567 ----- 0.148 -0.058 -0.149 RESID 115 (T): 0.800 0.156 ----- 1.299 0.729 -0.548 RESID 116 (S): 0.448 -0.067 ----- 1.548 -0.366 -0.378 RESID 117 (V): 4.881 -0.432 ----- 0.898 -2.191 0.316 RESID 118 (T): 1.723 -0.040 ----- 1.914 1.012 -0.148 RESID 119 (P): ----- 0.122 ----- 0.022 -1.338 ----- RESID 120 (V): -3.870 0.326 ----- -1.383 2.286 -0.470 RESID 121 (L): -3.146 -0.126 ----- 0.223 2.220 -0.227 RESID 122 (R): -1.769 -0.089 ----- -0.251 -0.854 0.231 RESID 123 (G): 0.939 ----- ----- 0.505 ----- -0.056 RESID 124 (Q): 1.348 0.321 ----- -0.214 1.342 0.083 RESID 125 (P): ----- -0.360 ----- 0.192 -0.253 ----- RESID 126 (I): -1.560 0.185 ----- 0.402 -0.877 -0.452 RESID 127 (Y): -2.503 0.431 ----- -1.833 1.642 -0.378 RESID 128 (I): 2.928 -0.126 ----- 0.518 -0.464 -0.150 RESID 129 (Q): ----- -0.008 ----- -0.108 ----- ----- RESID 130 (F): 0.650 0.014 ----- 0.093 0.277 0.243 RESID 131 (S): 1.018 -0.062 ----- -1.933 ----- 0.830 RESID 132 (N): 1.672 -0.083 ----- ----- -0.541 0.067 RESID 133 (H): ----- -0.142 ----- ----- -0.973 1.089 RESID 134 (K): -0.057 0.218 ----- -1.277 -0.212 0.075 RESID 135 (E): 1.172 -0.524 ----- -0.149 0.430 0.056 RESID 136 (L): 0.883 0.232 ----- -0.855 1.037 -0.091 RESID 137 (K): 0.538 0.038 ----- ----- -1.038 0.843 RESID 138 (T): ----- 0.384 ----- -2.685 0.974 0.288 RESID 139 (D): 0.002 0.071 ----- -0.693 0.392 -0.262 RESID 140 (S): -1.160 0.061 ----- -0.956 0.034 0.080 RESID 141 (S): 1.687 -0.337 ----- 3.301 -0.469 0.515 RESID 142 (P): ----- 0.135 ----- 1.129 0.378 ----- RESID 143 (N): -1.204 0.236 ----- -0.415 0.764 0.367 RESID 144 (Q): 0.042 0.326 ----- -1.307 0.249 0.547 RESID 145 (A): 3.306 0.116 ----- 0.544 -0.052 0.392 RESID 146 (R): -0.576 -0.040 ----- 0.975 0.391 0.536 RESID 147 (A): 1.936 -0.014 ----- 0.042 0.409 0.153 RESID 148 (Q): -1.140 0.128 ----- -0.616 0.037 0.229 RESID 149 (A): 0.940 0.086 ----- -0.139 0.350 0.611 RESID 150 (A): 1.460 0.097 ----- -0.133 0.140 0.249 RESID 151 (L): 0.603 0.225 ----- -0.130 0.177 0.338 RESID 152 (Q): 3.626 0.125 ----- 0.063 0.067 0.549 RESID 153 (A): 0.986 -0.002 ----- -0.008 -0.747 0.355 RESID 154 (V): 2.625 -0.204 ----- 0.821 -0.462 0.396 RESID 155 (N): 3.325 -0.140 ----- 1.054 -3.265 0.625 RESID 156 (S): 0.447 -0.227 ----- 1.656 -0.735 -0.037 RESID 157 (V): -3.749 0.227 ----- -0.712 0.524 -0.508 RESID 158 (Q): 7.283 0.533 ----- -0.736 3.040 0.586 RESID 159 (S): 3.886 0.183 ----- -0.205 0.316 0.135 RESID 160 (G): 0.771 ----- ----- 0.340 ----- 0.805 RESID 161 (N): 1.390 -0.011 ----- ----- 0.665 -0.187 RESID 162 (L): ----- 0.435 ----- -0.251 3.147 0.089 DATA CS_STAT_INFO N RMS: 2.597 ppm Count: 109 Average Difference: -0.290 +/- 2.593 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 128 Average Difference: -0.015 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.048 ppm Count: 111 Average Difference: -0.170 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 1.094 ppm Count: 109 Average Difference: -0.060 +/- 1.098 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 112 Average Difference: -0.141 +/- 0.447 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 43 (D): N 121.087 121.087 119.910 1.177 RESID 43 (D): HA 4.685 4.685 4.743 -0.058 RESID 43 (D): CB 41.399 41.399 41.542 -0.143 RESID 43 (D): H 8.570 8.570 7.986 0.584 RESID 44 (S): HA 4.431 4.431 4.239 0.192 RESID 44 (S): CA 59.142 59.142 59.448 -0.306 RESID 44 (S): CB 63.641 63.641 63.579 0.062 RESID 45 (K): N 122.562 122.562 121.264 1.298 RESID 45 (K): HA 4.300 4.300 4.360 -0.060 RESID 45 (K): CA 56.486 56.486 56.440 0.047 RESID 45 (K): CB 33.111 33.111 33.101 0.010 RESID 45 (K): H 8.244 8.244 7.721 0.523 RESID 46 (K): N 121.127 121.127 119.030 2.097 RESID 46 (K): HA 4.306 4.306 4.566 -0.260 RESID 46 (K): CA 56.900 56.900 55.747 1.153 RESID 46 (K): CB 33.124 33.124 33.199 -0.075 RESID 46 (K): H 8.047 8.047 8.332 -0.285 RESID 47 (F): N 120.886 120.886 120.639 0.247 RESID 47 (F): HA 4.654 4.654 4.279 0.375 RESID 47 (F): CA 57.787 57.787 59.475 -1.688 RESID 47 (F): CB 39.565 39.565 39.100 0.465 RESID 47 (F): H 8.164 8.164 7.985 0.179 RESID 48 (K): N 123.526 123.526 117.455 6.071 RESID 48 (K): HA 4.342 4.342 4.438 -0.096 RESID 48 (K): CA 56.796 56.796 55.511 1.285 RESID 48 (K): CB 32.662 32.662 34.977 -2.315 RESID 48 (K): H 8.210 8.210 7.541 0.669 RESID 49 (G): N 109.273 109.273 107.743 1.530 RESID 49 (G): CA 45.490 45.490 45.763 -0.273 RESID 49 (G): H 7.874 7.874 8.300 -0.426 RESID 50 (D): N 120.470 120.470 116.192 4.278 RESID 50 (D): HA 4.692 4.692 4.887 -0.195 RESID 50 (D): CA 54.661 54.661 52.996 1.665 RESID 50 (D): CB 41.523 41.523 42.744 -1.221 RESID 50 (D): H 8.232 8.232 8.029 0.203 RESID 51 (S): N 116.640 116.640 113.242 3.398 RESID 51 (S): HA 4.469 4.469 4.460 0.009 RESID 51 (S): CA 58.951 58.951 60.208 -1.256 RESID 51 (S): CB 63.803 63.803 62.933 0.870 RESID 51 (S): H 8.352 8.352 8.624 -0.272 RESID 52 (R): N 122.697 122.697 118.774 3.923 RESID 52 (R): HA 4.484 4.484 4.687 -0.203 RESID 52 (R): CB 30.781 30.781 31.394 -0.613 RESID 52 (R): H 8.365 8.365 7.655 0.710 RESID 53 (S): N 116.356 116.356 114.042 2.314 RESID 53 (S): HA 4.514 4.514 5.029 -0.515 RESID 53 (S): CA 58.530 58.530 56.861 1.669 RESID 53 (S): CB 63.965 63.965 65.322 -1.357 RESID 53 (S): H 8.223 8.223 7.713 0.510 RESID 54 (A): N 125.938 125.938 126.846 -0.908 RESID 54 (A): HA 4.446 4.446 4.886 -0.440 RESID 54 (A): CA 52.866 52.866 52.060 0.806 RESID 54 (A): CB 19.507 19.507 19.604 -0.097 RESID 54 (A): H 8.299 8.299 8.787 -0.488 RESID 55 (G): N 107.428 107.428 107.396 0.032 RESID 55 (G): CA 45.222 45.222 45.640 -0.418 RESID 55 (G): H 8.288 8.288 8.840 -0.552 RESID 56 (V): N 120.989 120.989 120.166 0.823 RESID 56 (V): HA 4.325 4.325 3.793 0.532 RESID 56 (V): CA 59.819 59.819 61.050 -1.231 RESID 56 (V): CB 32.706 32.706 32.751 -0.044 RESID 56 (V): H 7.907 7.907 7.298 0.609 RESID 57 (P): HA 4.532 4.532 4.364 0.168 RESID 57 (P): CA 64.641 64.641 63.644 0.997 RESID 57 (P): CB 32.303 32.303 32.056 0.247 RESID 58 (S): N 114.115 114.115 114.900 -0.785 RESID 58 (S): HA 4.627 4.627 4.333 0.294 RESID 58 (S): CA 55.867 55.867 57.726 -1.859 RESID 58 (S): CB 65.207 65.207 63.754 1.453 RESID 58 (S): H 6.755 6.755 7.646 -0.891 RESID 59 (R): N 119.824 119.824 124.016 -4.192 RESID 59 (R): HA 4.302 4.302 4.577 -0.275 RESID 59 (R): CA 57.805 57.805 55.634 2.171 RESID 59 (R): CB 31.074 31.074 29.973 1.101 RESID 59 (R): H 8.697 8.697 8.828 -0.131 RESID 60 (V): N 119.347 119.347 119.532 -0.185 RESID 60 (V): HA 4.869 4.869 5.106 -0.237 RESID 60 (V): CA 61.650 61.650 60.422 1.228 RESID 60 (V): CB 32.124 32.124 34.075 -1.951 RESID 60 (V): H 8.803 8.803 7.394 1.409 RESID 61 (I): N 129.046 129.046 125.384 3.662 RESID 61 (I): HA 4.588 4.588 4.782 -0.194 RESID 61 (I): CA 59.142 59.142 59.979 -0.837 RESID 61 (I): CB 40.346 40.346 42.446 -2.100 RESID 61 (I): H 9.495 9.495 9.094 0.401 RESID 62 (H): N 128.103 128.103 123.840 4.263 RESID 62 (H): HA 5.024 5.024 5.272 -0.248 RESID 62 (H): CB 34.318 34.318 33.917 0.401 RESID 62 (H): H 9.304 9.304 9.282 0.022 RESID 63 (I): N 127.360 127.360 121.444 5.916 RESID 63 (I): HA 4.783 4.783 4.496 0.287 RESID 63 (I): CA 59.605 59.605 58.663 0.942 RESID 63 (I): CB 40.247 40.247 40.613 -0.366 RESID 63 (I): H 8.587 8.587 7.635 0.952 RESID 64 (R): N 122.183 122.183 123.162 -0.979 RESID 64 (R): HA 4.866 4.866 4.802 0.064 RESID 64 (R): CA 53.976 53.976 54.688 -0.712 RESID 64 (R): CB 34.097 34.097 34.230 -0.133 RESID 64 (R): H 8.607 8.607 8.635 -0.028 RESID 65 (K): N 114.245 114.245 119.277 -5.032 RESID 65 (K): HA 3.837 3.837 3.880 -0.043 RESID 65 (K): CA 56.689 56.689 57.166 -0.477 RESID 65 (K): CB 29.283 29.283 30.324 -1.041 RESID 65 (K): H 8.468 8.468 8.398 0.070 RESID 66 (L): N 115.973 115.973 121.804 -5.831 RESID 66 (L): HA 4.104 4.104 4.165 -0.061 RESID 66 (L): CA 53.570 53.570 54.493 -0.923 RESID 66 (L): CB 41.907 41.907 42.535 -0.628 RESID 66 (L): H 7.784 7.784 7.662 0.122 RESID 67 (P): HA 4.517 4.517 4.502 0.015 RESID 67 (P): CA 62.355 62.355 62.540 -0.185 RESID 68 (I): N 121.007 121.007 119.759 1.248 RESID 68 (I): HA 3.922 3.922 3.956 -0.034 RESID 68 (I): CA 63.187 63.187 63.084 0.103 RESID 68 (I): CB 38.439 38.439 38.581 -0.142 RESID 68 (I): H 8.387 8.387 8.395 -0.008 RESID 69 (D): N 117.859 117.859 119.720 -1.861 RESID 69 (D): HA 4.578 4.578 4.569 0.009 RESID 69 (D): CA 53.588 53.588 54.632 -1.044 RESID 69 (D): CB 39.613 39.613 40.354 -0.741 RESID 69 (D): H 8.363 8.363 8.173 0.190 RESID 70 (V): N 117.787 117.787 119.653 -1.866 RESID 70 (V): HA 4.051 4.051 4.074 -0.023 RESID 70 (V): CA 62.118 62.118 62.808 -0.690 RESID 70 (V): CB 32.002 32.002 32.953 -0.951 RESID 70 (V): H 7.002 7.002 7.470 -0.468 RESID 71 (T): N 115.673 115.673 119.498 -3.825 RESID 71 (T): HA 4.700 4.700 4.455 0.245 RESID 71 (T): CA 60.279 60.279 60.406 -0.127 RESID 71 (T): CB 72.639 72.639 70.810 1.829 RESID 71 (T): H 8.138 8.138 8.011 0.127 RESID 72 (E): N 121.506 121.506 120.401 1.105 RESID 72 (E): HA 3.951 3.951 4.167 -0.216 RESID 72 (E): CA 61.505 61.505 59.771 1.734 RESID 72 (E): CB 29.110 29.110 29.223 -0.113 RESID 72 (E): H 9.653 9.653 8.872 0.781 RESID 73 (G): N 104.499 104.499 106.652 -2.153 RESID 73 (G): CA 47.190 47.190 46.449 0.741 RESID 73 (G): H 8.802 8.802 7.852 0.950 RESID 74 (E): N 121.341 121.341 121.995 -0.654 RESID 74 (E): HA 4.021 4.021 4.139 -0.118 RESID 74 (E): CA 59.269 59.269 58.601 0.668 RESID 74 (E): CB 30.860 30.860 29.342 1.518 RESID 74 (E): H 7.631 7.631 7.589 0.042 RESID 75 (V): N 119.029 119.029 119.167 -0.138 RESID 75 (V): HA 3.503 3.503 3.697 -0.194 RESID 75 (V): CA 66.940 66.940 65.852 1.088 RESID 75 (V): CB 31.332 31.332 31.616 -0.284 RESID 75 (V): H 7.454 7.454 7.322 0.132 RESID 76 (I): N 118.098 118.098 117.238 0.860 RESID 76 (I): HA 3.591 3.591 3.858 -0.267 RESID 76 (I): CA 66.091 66.091 63.884 2.207 RESID 76 (I): CB 38.465 38.465 38.364 0.101 RESID 76 (I): H 8.381 8.381 7.240 1.141 RESID 77 (S): N 113.730 113.730 116.843 -3.113 RESID 77 (S): HA 4.101 4.101 4.315 -0.214 RESID 77 (S): CA 62.431 62.431 61.555 0.876 RESID 77 (S): CB 63.006 63.006 63.114 -0.108 RESID 77 (S): H 7.890 7.890 7.875 0.015 RESID 78 (L): N 119.724 119.724 117.641 2.083 RESID 78 (L): HA 4.342 4.342 4.717 -0.375 RESID 78 (L): CA 56.973 56.973 56.760 0.213 RESID 78 (L): CB 42.811 42.811 41.629 1.182 RESID 78 (L): H 7.518 7.518 7.668 -0.150 RESID 79 (G): N 102.110 102.110 105.780 -3.670 RESID 79 (G): CA 46.081 46.081 45.661 0.420 RESID 79 (G): H 7.949 7.949 7.904 0.045 RESID 80 (L): N 119.851 119.851 123.490 -3.639 RESID 80 (L): HA 4.661 4.661 4.813 -0.152 RESID 80 (L): CA 57.847 57.847 57.731 0.116 RESID 80 (L): CB 40.388 40.388 40.610 -0.222 RESID 80 (L): H 7.163 7.163 7.286 -0.123 RESID 81 (P): HA 4.127 4.127 4.141 -0.014 RESID 81 (P): CA 64.817 64.817 64.946 -0.129 RESID 81 (P): CB 30.745 30.745 30.880 -0.135 RESID 82 (F): N 112.312 112.312 117.047 -4.735 RESID 82 (F): HA 4.491 4.491 4.681 -0.190 RESID 82 (F): CA 58.225 58.225 57.851 0.374 RESID 82 (F): CB 40.814 40.814 39.871 0.943 RESID 82 (F): H 7.780 7.780 7.232 0.548 RESID 83 (G): N 106.373 106.373 105.794 0.579 RESID 83 (G): CA 45.626 45.626 44.441 1.185 RESID 83 (G): H 7.619 7.619 7.513 0.106 RESID 84 (K): N 118.665 118.665 119.859 -1.194 RESID 84 (K): HA 4.495 4.495 4.296 0.199 RESID 84 (K): CA 55.108 55.108 56.730 -1.622 RESID 84 (K): CB 34.061 34.061 33.154 0.907 RESID 84 (K): H 7.477 7.477 8.396 -0.919 RESID 85 (V): N 126.117 126.117 122.515 3.602 RESID 85 (V): HA 4.669 4.669 4.567 0.102 RESID 85 (V): CA 61.950 61.950 60.844 1.106 RESID 85 (V): CB 32.297 32.297 34.949 -2.652 RESID 85 (V): H 8.229 8.229 8.539 -0.310 RESID 86 (T): N 119.090 119.090 118.861 0.229 RESID 86 (T): HA 4.322 4.322 4.606 -0.284 RESID 86 (T): CA 62.949 62.949 60.977 1.972 RESID 86 (T): CB 68.640 68.640 70.906 -2.266 RESID 86 (T): H 9.217 9.217 8.966 0.251 RESID 87 (N): N 117.616 117.616 117.814 -0.198 RESID 87 (N): HA 4.837 4.837 5.125 -0.288 RESID 87 (N): CA 52.570 52.570 52.362 0.208 RESID 87 (N): CB 41.273 41.273 41.644 -0.371 RESID 87 (N): H 7.933 7.933 7.788 0.145 RESID 88 (L): N 121.922 121.922 120.985 0.937 RESID 88 (L): HA 4.994 4.994 5.006 -0.012 RESID 88 (L): CA 54.684 54.684 54.782 -0.098 RESID 88 (L): CB 46.206 46.206 46.066 0.140 RESID 88 (L): H 8.571 8.571 8.344 0.227 RESID 89 (L): N 125.206 125.206 125.479 -0.273 RESID 89 (L): HA 4.831 4.831 4.815 0.016 RESID 89 (L): CA 54.525 54.525 54.340 0.185 RESID 89 (L): CB 45.934 45.934 46.575 -0.641 RESID 89 (L): H 8.868 8.868 9.197 -0.329 RESID 90 (M): N 126.444 126.444 123.689 2.755 RESID 90 (M): HA 4.774 4.774 4.612 0.162 RESID 90 (M): CA 54.733 54.733 54.814 -0.081 RESID 90 (M): CB 33.348 33.348 33.524 -0.176 RESID 90 (M): H 9.340 9.340 8.511 0.829 RESID 91 (L): N 126.055 126.055 122.094 3.961 RESID 91 (L): HA 4.759 4.759 4.574 0.185 RESID 91 (L): CA 52.898 52.898 54.230 -1.333 RESID 91 (L): CB 40.799 40.799 42.161 -1.362 RESID 91 (L): H 8.395 8.395 8.623 -0.228 RESID 92 (K): N 124.396 124.396 121.255 3.141 RESID 92 (K): HA 4.109 4.109 4.065 0.044 RESID 92 (K): CA 59.587 59.587 58.396 1.191 RESID 92 (K): CB 32.239 32.239 31.799 0.440 RESID 92 (K): H 8.366 8.366 8.143 0.223 RESID 93 (G): N 108.853 108.853 111.266 -2.413 RESID 93 (G): CA 45.968 45.968 44.914 1.054 RESID 93 (G): H 8.939 8.939 8.596 0.343 RESID 94 (K): N 115.629 115.629 119.695 -4.066 RESID 94 (K): HA 4.499 4.499 4.653 -0.154 RESID 94 (K): CA 54.376 54.376 54.277 0.099 RESID 94 (K): CB 33.466 33.466 35.232 -1.766 RESID 94 (K): H 7.354 7.354 8.185 -0.831 RESID 95 (N): N 115.799 115.799 119.376 -3.577 RESID 95 (N): HA 4.482 4.482 4.819 -0.337 RESID 95 (N): CA 54.504 54.504 53.131 1.373 RESID 95 (N): CB 37.098 37.098 38.124 -1.026 RESID 95 (N): H 8.106 8.106 8.867 -0.761 RESID 96 (Q): N 113.336 113.336 117.884 -4.548 RESID 96 (Q): HA 5.210 5.210 4.963 0.247 RESID 96 (Q): CB 35.874 35.874 33.597 2.276 RESID 96 (Q): H 7.354 7.354 7.479 -0.125 RESID 97 (A): N 119.398 119.398 120.637 -1.239 RESID 97 (A): HA 4.925 4.925 4.912 0.013 RESID 97 (A): CA 51.566 51.566 50.509 1.057 RESID 97 (A): CB 24.215 24.215 22.595 1.620 RESID 97 (A): H 8.647 8.647 7.699 0.948 RESID 98 (F): N 116.037 116.037 116.410 -0.373 RESID 98 (F): HA 5.837 5.837 5.702 0.135 RESID 98 (F): CA 55.795 55.795 57.082 -1.287 RESID 98 (F): CB 43.495 43.495 44.072 -0.577 RESID 98 (F): H 9.084 9.084 8.515 0.569 RESID 99 (I): N 118.305 118.305 114.364 3.941 RESID 99 (I): HA 4.764 4.764 4.857 -0.093 RESID 99 (I): CA 60.096 60.096 60.052 0.044 RESID 99 (I): CB 42.405 42.405 42.393 0.012 RESID 99 (I): H 9.122 9.122 8.953 0.169 RESID 100 (E): N 127.259 127.259 122.682 4.577 RESID 100 (E): HA 5.036 5.036 5.155 -0.119 RESID 100 (E): CA 54.651 54.651 54.527 0.124 RESID 100 (E): CB 33.823 33.823 33.390 0.433 RESID 100 (E): H 8.492 8.492 8.095 0.397 RESID 101 (M): N 123.186 123.186 123.499 -0.313 RESID 101 (M): HA 5.744 5.744 4.715 1.029 RESID 101 (M): CA 52.032 52.032 53.555 -1.523 RESID 101 (M): CB 32.623 32.623 32.420 0.203 RESID 101 (M): H 8.879 8.879 9.034 -0.155 RESID 102 (N): N 116.695 116.695 119.051 -2.356 RESID 102 (N): HA 4.392 4.392 4.613 -0.221 RESID 102 (N): CA 56.592 56.592 55.665 0.927 RESID 102 (N): CB 37.748 37.748 40.198 -2.450 RESID 102 (N): H 9.131 9.131 8.862 0.269 RESID 103 (T): N 104.623 104.623 109.898 -5.275 RESID 103 (T): HA 4.817 4.817 4.573 0.244 RESID 103 (T): CA 58.908 58.908 59.804 -0.896 RESID 103 (T): CB 72.994 72.994 72.026 0.968 RESID 103 (T): H 7.326 7.326 7.510 -0.184 RESID 104 (E): N 122.574 122.574 123.747 -1.173 RESID 104 (E): HA 3.933 3.933 4.029 -0.096 RESID 104 (E): CA 60.193 60.193 59.883 0.310 RESID 104 (E): CB 29.434 29.434 29.568 -0.134 RESID 104 (E): H 9.370 9.370 9.084 0.286 RESID 105 (E): N 120.124 120.124 118.218 1.906 RESID 105 (E): HA 4.203 4.203 4.151 0.052 RESID 105 (E): CA 60.277 60.277 59.027 1.250 RESID 105 (E): CB 29.233 29.233 29.024 0.209 RESID 105 (E): H 8.726 8.726 8.693 0.033 RESID 106 (A): N 124.279 124.279 123.387 0.892 RESID 106 (A): HA 4.282 4.282 4.504 -0.222 RESID 106 (A): CA 55.261 55.261 54.919 0.342 RESID 106 (A): CB 19.789 19.789 18.500 1.289 RESID 106 (A): H 8.367 8.367 8.172 0.195 RESID 107 (A): N 118.758 118.758 121.127 -2.369 RESID 107 (A): HA 4.071 4.071 4.112 -0.041 RESID 107 (A): CA 55.747 55.747 54.916 0.831 RESID 107 (A): CB 19.544 19.544 18.749 0.795 RESID 107 (A): H 7.457 7.457 7.824 -0.367 RESID 108 (N): N 116.774 116.774 116.814 -0.040 RESID 108 (N): HA 4.725 4.725 4.765 -0.040 RESID 108 (N): CB 39.644 39.644 38.452 1.192 RESID 108 (N): H 8.988 8.988 8.564 0.424 RESID 109 (T): N 116.907 116.907 117.354 -0.447 RESID 109 (T): HA 3.959 3.959 4.011 -0.052 RESID 109 (T): CA 66.836 66.836 66.163 0.673 RESID 109 (T): CB 68.762 68.762 68.882 -0.120 RESID 109 (T): H 8.602 8.602 8.146 0.456 RESID 110 (M): N 123.180 123.180 122.696 0.484 RESID 110 (M): HA 2.229 2.229 3.090 -0.861 RESID 110 (M): CA 59.188 59.188 59.390 -0.202 RESID 110 (M): CB 32.869 32.869 32.426 0.443 RESID 110 (M): H 7.807 7.807 7.868 -0.061 RESID 111 (V): N 118.497 118.497 118.177 0.320 RESID 111 (V): HA 3.315 3.315 3.525 -0.210 RESID 111 (V): CA 67.388 67.388 66.482 0.906 RESID 111 (V): CB 31.339 31.339 31.000 0.339 RESID 111 (V): H 8.292 8.292 7.733 0.559 RESID 112 (N): N 118.524 118.524 117.599 0.925 RESID 112 (N): HA 4.395 4.395 4.467 -0.072 RESID 112 (N): CA 56.745 56.745 55.648 1.097 RESID 112 (N): CB 38.347 38.347 38.563 -0.216 RESID 112 (N): H 8.346 8.346 7.932 0.414 RESID 113 (Y): N 123.463 123.463 119.588 3.875 RESID 113 (Y): HA 4.102 4.102 4.261 -0.159 RESID 113 (Y): CA 62.422 62.422 61.457 0.965 RESID 113 (Y): CB 38.682 38.682 39.283 -0.601 RESID 113 (Y): H 8.316 8.316 7.516 0.800 RESID 114 (Y): N 116.024 116.024 116.883 -0.859 RESID 114 (Y): HA 5.264 5.264 4.535 0.729 RESID 114 (Y): CA 59.510 59.510 58.883 0.626 RESID 114 (Y): CB 37.319 37.319 37.506 -0.187 RESID 114 (Y): H 7.899 7.899 8.079 -0.180 RESID 115 (T): N 113.313 113.313 112.433 0.880 RESID 115 (T): HA 4.379 4.379 4.173 0.206 RESID 115 (T): CA 65.104 65.104 64.098 1.006 RESID 115 (T): CB 69.450 69.450 68.826 0.624 RESID 115 (T): H 7.654 7.654 8.159 -0.505 RESID 116 (S): N 116.083 116.083 114.779 1.304 RESID 116 (S): HA 4.577 4.577 4.512 0.065 RESID 116 (S): CA 59.658 59.658 58.301 1.357 RESID 116 (S): CB 64.422 64.422 64.766 -0.344 RESID 116 (S): H 7.377 7.377 7.585 -0.208 RESID 117 (V): N 123.276 123.276 120.183 3.093 RESID 117 (V): HA 4.154 4.154 4.141 0.013 RESID 117 (V): CA 61.222 61.222 61.412 -0.190 RESID 117 (V): CB 33.310 33.310 35.596 -2.286 RESID 117 (V): H 7.710 7.710 6.869 0.841 RESID 118 (T): N 121.250 121.250 120.651 0.599 RESID 118 (T): HA 4.572 4.572 4.630 -0.058 RESID 118 (T): CA 60.999 60.999 59.286 1.713 RESID 118 (T): CB 70.259 70.259 69.254 1.005 RESID 118 (T): H 8.060 8.060 8.115 -0.055 RESID 119 (P): HA 4.550 4.550 4.450 0.100 RESID 119 (P): CA 62.447 62.447 62.549 -0.102 RESID 119 (P): CB 30.587 30.587 32.043 -1.456 RESID 120 (V): N 117.709 117.709 122.626 -4.917 RESID 120 (V): HA 4.792 4.792 4.349 0.443 RESID 120 (V): CA 59.893 59.893 61.544 -1.651 RESID 120 (V): CB 36.046 36.046 33.019 3.027 RESID 120 (V): H 7.678 7.678 8.277 -0.599 RESID 121 (L): N 123.961 123.961 127.483 -3.522 RESID 121 (L): HA 4.614 4.614 4.787 -0.173 RESID 121 (L): CA 54.193 54.193 53.772 0.421 RESID 121 (L): CB 46.727 46.727 43.694 3.033 RESID 121 (L): H 8.483 8.483 8.605 -0.122 RESID 122 (R): N 121.964 121.964 125.125 -3.161 RESID 122 (R): HA 3.911 3.911 3.951 -0.040 RESID 122 (R): CA 56.814 56.814 57.521 -0.707 RESID 122 (R): CB 27.992 27.992 28.789 -0.797 RESID 122 (R): H 9.418 9.418 9.254 0.164 RESID 123 (G): N 102.866 102.866 102.909 -0.043 RESID 123 (G): CA 45.564 45.564 44.722 0.842 RESID 123 (G): H 8.303 8.303 8.332 -0.029 RESID 124 (Q): N 122.073 122.073 120.577 1.496 RESID 124 (Q): HA 4.998 4.998 4.719 0.279 RESID 124 (Q): CA 52.147 52.147 52.253 -0.106 RESID 124 (Q): CB 30.878 30.878 30.001 0.877 RESID 124 (Q): H 8.005 8.005 7.958 0.047 RESID 125 (P): HA 4.862 4.862 5.211 -0.349 RESID 125 (P): CA 62.867 62.867 62.629 0.238 RESID 125 (P): CB 32.185 32.185 32.435 -0.250 RESID 126 (I): N 116.469 116.469 117.833 -1.364 RESID 126 (I): HA 4.572 4.572 4.357 0.215 RESID 126 (I): CA 59.106 59.106 58.792 0.314 RESID 126 (I): CB 39.955 39.955 40.718 -0.763 RESID 126 (I): H 7.609 7.609 8.022 -0.413 RESID 127 (Y): N 117.550 117.550 119.839 -2.289 RESID 127 (Y): HA 4.856 4.856 4.429 0.427 RESID 127 (Y): CA 56.912 56.912 58.787 -1.875 RESID 127 (Y): CB 41.047 41.047 39.339 1.708 RESID 127 (Y): H 7.580 7.580 7.927 -0.347 RESID 128 (I): N 122.996 122.996 119.968 3.028 RESID 128 (I): HA 4.807 4.807 4.701 0.106 RESID 128 (I): CA 59.873 59.873 59.791 0.082 RESID 128 (I): CB 40.955 40.955 41.380 -0.425 RESID 128 (I): H 8.358 8.358 8.465 -0.107 RESID 129 (Q): HA 4.633 4.633 4.708 -0.075 RESID 129 (Q): CA 54.028 54.028 54.128 -0.100 RESID 130 (F): N 119.970 119.970 119.372 0.598 RESID 130 (F): HA 4.729 4.729 4.800 -0.071 RESID 130 (F): CA 60.078 60.078 59.500 0.578 RESID 130 (F): CB 39.959 39.959 39.947 0.012 RESID 130 (F): H 8.854 8.854 8.612 0.242 RESID 131 (S): N 116.736 116.736 115.257 1.479 RESID 131 (S): HA 4.665 4.665 4.944 -0.279 RESID 131 (S): CA 55.140 55.140 56.012 -0.872 RESID 131 (S): H 9.125 9.125 8.453 0.672 RESID 132 (N): N 123.064 123.064 122.776 0.288 RESID 132 (N): HA 4.565 4.565 4.695 -0.130 RESID 132 (N): CB 38.317 38.317 38.479 -0.162 RESID 132 (N): H 8.756 8.756 8.771 -0.015 RESID 133 (H): HA 4.416 4.416 4.520 -0.104 RESID 133 (H): CB 29.742 29.742 30.702 -0.960 RESID 133 (H): H 8.692 8.692 7.535 1.157 RESID 134 (K): N 121.215 121.215 121.801 -0.586 RESID 134 (K): HA 4.469 4.469 4.275 0.194 RESID 134 (K): CA 56.623 56.623 57.221 -0.598 RESID 134 (K): CB 33.037 33.037 33.010 0.027 RESID 134 (K): H 8.768 8.768 8.688 0.080 RESID 135 (E): N 114.817 114.817 112.320 2.497 RESID 135 (E): HA 4.308 4.308 4.607 -0.299 RESID 135 (E): CA 54.859 54.859 54.833 0.026 RESID 135 (E): CB 32.466 32.466 31.821 0.645 RESID 135 (E): H 7.691 7.691 7.635 0.056 RESID 136 (L): N 122.603 122.603 122.250 0.353 RESID 136 (L): HA 4.625 4.625 4.332 0.293 RESID 136 (L): CA 53.906 53.906 55.338 -1.432 RESID 136 (L): CB 43.531 43.531 41.962 1.569 RESID 136 (L): H 8.687 8.687 8.663 0.024 RESID 137 (K): N 126.409 126.409 122.906 3.503 RESID 137 (K): HA 4.553 4.553 4.565 -0.012 RESID 137 (K): CB 33.109 33.109 34.410 -1.301 RESID 137 (K): H 9.159 9.159 8.001 1.158 RESID 138 (T): HA 4.788 4.788 4.614 0.174 RESID 138 (T): CA 60.386 60.386 60.996 -0.610 RESID 138 (T): CB 70.443 70.443 70.919 -0.476 RESID 138 (T): H 8.675 8.675 8.210 0.465 RESID 139 (D): N 122.044 122.044 120.405 1.639 RESID 139 (D): HA 4.670 4.670 4.691 -0.021 RESID 139 (D): CA 54.715 54.715 54.650 0.065 RESID 139 (D): CB 41.346 41.346 41.414 -0.068 RESID 139 (D): H 8.405 8.405 8.581 -0.176 RESID 140 (S): N 114.360 114.360 116.228 -1.868 RESID 140 (S): HA 4.489 4.489 4.665 -0.176 RESID 140 (S): CA 58.300 58.300 58.279 0.021 RESID 140 (S): CB 63.512 63.512 62.862 0.650 RESID 140 (S): H 8.279 8.279 8.169 0.110 RESID 141 (S): N 115.696 115.696 117.691 -1.995 RESID 141 (S): HA 4.500 4.500 4.799 -0.299 RESID 141 (S): CA 58.710 58.710 57.048 1.662 RESID 141 (S): CB 63.828 63.828 63.524 0.304 RESID 141 (S): H 8.106 8.106 7.872 0.234 RESID 142 (P): HA 4.543 4.543 4.531 0.012 RESID 142 (P): CA 64.847 64.847 64.113 0.734 RESID 142 (P): CB 32.064 32.064 32.154 -0.090 RESID 143 (N): N 116.422 116.422 118.098 -1.676 RESID 143 (N): HA 4.681 4.681 4.580 0.101 RESID 143 (N): CA 54.616 54.616 54.931 -0.315 RESID 143 (N): CB 38.645 38.645 37.185 1.460 RESID 143 (N): H 8.381 8.381 8.772 -0.391 RESID 144 (Q): N 121.280 121.280 121.659 -0.379 RESID 144 (Q): HA 4.402 4.402 4.070 0.332 RESID 144 (Q): CA 57.559 57.559 58.706 -1.147 RESID 144 (Q): CB 28.900 28.900 28.093 0.807 RESID 144 (Q): H 8.129 8.129 7.703 0.426 RESID 145 (A): N 123.393 123.393 121.312 2.081 RESID 145 (A): HA 4.277 4.277 4.175 0.102 RESID 145 (A): CA 55.183 55.183 54.487 0.696 RESID 145 (A): CB 18.350 18.350 18.320 0.030 RESID 145 (A): H 8.333 8.333 7.705 0.628 RESID 146 (R): N 118.694 118.694 119.766 -1.072 RESID 146 (R): HA 4.246 4.246 4.171 0.075 RESID 146 (R): CA 58.458 58.458 57.634 0.824 RESID 146 (R): CB 30.577 30.577 29.809 0.768 RESID 146 (R): H 8.039 8.039 7.686 0.353 RESID 147 (A): N 123.975 123.975 121.482 2.493 RESID 147 (A): HA 4.115 4.115 4.194 -0.079 RESID 147 (A): CA 55.076 55.076 54.905 0.171 RESID 147 (A): CB 18.646 18.646 18.333 0.313 RESID 147 (A): H 7.927 7.927 8.251 -0.324 RESID 148 (Q): N 117.223 117.223 118.788 -1.565 RESID 148 (Q): HA 4.150 4.150 4.008 0.142 RESID 148 (Q): CA 58.152 58.152 58.660 -0.508 RESID 148 (Q): CB 28.690 28.690 28.701 -0.011 RESID 148 (Q): H 8.468 8.468 8.144 0.324 RESID 149 (A): N 122.546 122.546 121.074 1.472 RESID 149 (A): HA 4.261 4.261 4.183 0.078 RESID 149 (A): CA 54.230 54.230 54.286 -0.056 RESID 149 (A): CB 18.509 18.509 18.453 0.056 RESID 149 (A): H 8.126 8.126 7.422 0.704 RESID 150 (A): N 122.015 122.015 120.415 1.600 RESID 150 (A): HA 4.273 4.273 4.089 0.184 RESID 150 (A): CA 54.206 54.206 54.264 -0.058 RESID 150 (A): CB 18.731 18.731 18.728 0.003 RESID 150 (A): H 7.871 7.871 7.512 0.359 RESID 151 (L): N 119.651 119.651 118.334 1.317 RESID 151 (L): HA 4.164 4.164 3.969 0.195 RESID 151 (L): CA 57.144 57.144 57.010 0.134 RESID 151 (L): CB 42.148 42.148 41.958 0.190 RESID 151 (L): H 8.117 8.117 7.691 0.426 RESID 152 (Q): N 118.911 118.911 115.829 3.082 RESID 152 (Q): HA 4.237 4.237 4.146 0.091 RESID 152 (Q): CA 57.487 57.487 57.739 -0.252 RESID 152 (Q): CB 28.802 28.802 28.674 0.128 RESID 152 (Q): H 8.149 8.149 7.705 0.444 RESID 153 (A): N 122.168 122.168 120.022 2.146 RESID 153 (A): HA 4.295 4.295 4.226 0.069 RESID 153 (A): CA 53.784 53.784 53.766 0.018 RESID 153 (A): CB 18.635 18.635 19.306 -0.671 RESID 153 (A): H 7.879 7.879 7.447 0.432 RESID 154 (V): N 115.440 115.440 111.021 4.419 RESID 154 (V): HA 4.172 4.172 4.117 0.055 RESID 154 (V): CA 63.139 63.139 62.998 0.141 RESID 154 (V): CB 32.383 32.383 32.819 -0.436 RESID 154 (V): H 7.651 7.651 7.116 0.535 RESID 155 (N): N 120.174 120.174 116.794 3.380 RESID 155 (N): HA 4.827 4.827 4.864 -0.037 RESID 155 (N): CA 53.906 53.906 53.487 0.419 RESID 155 (N): CB 39.085 39.085 40.347 -1.262 RESID 155 (N): H 8.178 8.178 7.901 0.277 RESID 156 (S): N 116.109 116.109 115.036 1.073 RESID 156 (S): HA 4.422 4.422 4.509 -0.087 RESID 156 (S): CA 59.160 59.160 57.516 1.644 RESID 156 (S): CB 63.767 63.767 64.394 -0.627 RESID 156 (S): H 8.276 8.276 7.462 0.814 RESID 157 (V): N 121.074 121.074 122.237 -1.163 RESID 157 (V): HA 4.185 4.185 4.158 0.027 RESID 157 (V): CA 62.718 62.718 63.239 -0.521 RESID 157 (V): CB 32.638 32.638 32.148 0.490 RESID 157 (V): H 7.964 7.964 8.495 -0.531 RESID 158 (Q): N 123.454 123.454 122.607 0.847 RESID 158 (Q): HA 4.414 4.414 4.253 0.161 RESID 158 (Q): CA 56.029 56.029 56.030 -0.001 RESID 158 (Q): CB 29.540 29.540 28.853 0.687 RESID 158 (Q): H 8.363 8.363 8.478 -0.115 RESID 159 (S): N 117.041 117.041 116.051 0.990 RESID 159 (S): HA 4.524 4.524 4.451 0.073 RESID 159 (S): CA 58.714 58.714 57.950 0.764 RESID 159 (S): CB 63.767 63.767 63.709 0.058 RESID 159 (S): H 8.308 8.308 7.615 0.693 RESID 160 (G): N 110.469 110.469 108.208 2.261 RESID 160 (G): CA 45.520 45.520 44.231 1.289 RESID 160 (G): H 8.375 8.375 8.338 0.037 RESID 161 (N): N 118.524 118.524 117.557 0.967 RESID 161 (N): HA 4.709 4.709 4.647 0.062 RESID 161 (N): CB 39.077 39.077 39.001 0.076 RESID 161 (N): H 8.295 8.295 8.249 0.046 RESID 162 (L): HA 4.395 4.395 4.469 -0.074 RESID 162 (L): CA 55.363 55.363 55.115 0.248 RESID 162 (L): CB 42.458 42.458 42.239 0.219 RESID 162 (L): H 8.192 8.192 8.408 -0.216 N HA C CA CB H RESID 44 (S): ----- 0.192 ----- -0.306 0.062 ----- RESID 45 (K): 1.298 -0.060 ----- 0.047 0.010 0.523 RESID 46 (K): 2.097 -0.260 ----- 1.153 -0.075 -0.285 RESID 47 (F): 0.247 0.375 ----- -1.688 0.465 0.179 RESID 48 (K): 6.071 -0.096 ----- 1.285 -2.315 0.669 RESID 49 (G): 1.530 ----- ----- -0.273 ----- -0.426 RESID 50 (D): 4.278 -0.195 ----- 1.665 -1.221 0.203 RESID 51 (S): 3.398 0.009 ----- -1.256 0.870 -0.272 RESID 52 (R): 3.923 -0.203 ----- ----- -0.613 0.710 RESID 53 (S): 2.314 -0.515 ----- 1.669 -1.357 0.510 RESID 54 (A): -0.908 -0.440 ----- 0.806 -0.097 -0.488 RESID 55 (G): 0.032 ----- ----- -0.418 ----- -0.552 RESID 56 (V): 0.823 0.532 ----- -1.231 -0.044 0.609 RESID 57 (P): ----- 0.168 ----- 0.997 0.247 ----- RESID 58 (S): -0.785 0.294 ----- -1.859 1.453 -0.891 RESID 59 (R): -4.192 -0.275 ----- 2.171 1.101 -0.131 RESID 60 (V): -0.185 -0.237 ----- 1.228 -1.951 1.409 RESID 61 (I): 3.662 -0.194 ----- -0.837 -2.100 0.401 RESID 62 (H): 4.263 -0.248 ----- ----- 0.401 0.022 RESID 63 (I): 5.916 0.287 ----- 0.942 -0.366 0.952 RESID 64 (R): -0.979 0.064 ----- -0.712 -0.133 -0.028 RESID 65 (K): -5.032 -0.043 ----- -0.477 -1.041 0.070 RESID 66 (L): -5.831 -0.061 ----- -0.923 -0.628 0.122 RESID 67 (P): ----- 0.015 ----- -0.185 ----- ----- RESID 68 (I): 1.248 -0.034 ----- 0.103 -0.142 -0.008 RESID 69 (D): -1.861 0.009 ----- -1.044 -0.741 0.190 RESID 70 (V): -1.866 -0.023 ----- -0.690 -0.951 -0.468 RESID 71 (T): -3.825 0.245 ----- -0.127 1.829 0.127 RESID 72 (E): 1.105 -0.216 ----- 1.734 -0.113 0.781 RESID 73 (G): -2.153 ----- ----- 0.741 ----- 0.950 RESID 74 (E): -0.654 -0.118 ----- 0.668 1.518 0.042 RESID 75 (V): -0.138 -0.194 ----- 1.088 -0.284 0.132 RESID 76 (I): 0.860 -0.267 ----- 2.207 0.101 1.141 RESID 77 (S): -3.113 -0.214 ----- 0.876 -0.108 0.015 RESID 78 (L): 2.083 -0.375 ----- 0.213 1.182 -0.150 RESID 79 (G): -3.670 ----- ----- 0.420 ----- 0.045 RESID 80 (L): -3.639 -0.152 ----- 0.116 -0.222 -0.123 RESID 81 (P): ----- -0.014 ----- -0.129 -0.135 ----- RESID 82 (F): -4.735 -0.190 ----- 0.374 0.943 0.548 RESID 83 (G): 0.579 ----- ----- 1.185 ----- 0.106 RESID 84 (K): -1.194 0.199 ----- -1.622 0.907 -0.919 RESID 85 (V): 3.602 0.102 ----- 1.106 -2.652 -0.310 RESID 86 (T): 0.229 -0.284 ----- 1.972 -2.266 0.251 RESID 87 (N): -0.198 -0.288 ----- 0.208 -0.371 0.145 RESID 88 (L): 0.937 -0.012 ----- -0.098 0.140 0.227 RESID 89 (L): -0.273 0.016 ----- 0.185 -0.641 -0.329 RESID 90 (M): 2.755 0.162 ----- -0.081 -0.176 0.829 RESID 91 (L): 3.961 0.185 ----- -1.333 -1.362 -0.228 RESID 92 (K): 3.141 0.044 ----- 1.191 0.440 0.223 RESID 93 (G): -2.413 ----- ----- 1.054 ----- 0.343 RESID 94 (K): -4.066 -0.154 ----- 0.099 -1.766 -0.831 RESID 95 (N): -3.577 -0.337 ----- 1.373 -1.026 -0.761 RESID 96 (Q): -4.548 0.247 ----- ----- 2.276 -0.125 RESID 97 (A): -1.239 0.013 ----- 1.057 1.620 0.948 RESID 98 (F): -0.373 0.135 ----- -1.287 -0.577 0.569 RESID 99 (I): 3.941 -0.093 ----- 0.044 0.012 0.169 RESID 100 (E): 4.577 -0.119 ----- 0.124 0.433 0.397 RESID 101 (M): -0.313 1.029 ----- -1.523 0.203 -0.155 RESID 102 (N): -2.356 -0.221 ----- 0.927 -2.450 0.269 RESID 103 (T): -5.275 0.244 ----- -0.896 0.968 -0.184 RESID 104 (E): -1.173 -0.096 ----- 0.310 -0.134 0.286 RESID 105 (E): 1.906 0.052 ----- 1.250 0.209 0.033 RESID 106 (A): 0.892 -0.222 ----- 0.342 1.289 0.195 RESID 107 (A): -2.369 -0.041 ----- 0.831 0.795 -0.367 RESID 108 (N): -0.040 -0.040 ----- ----- 1.192 0.424 RESID 109 (T): -0.447 -0.052 ----- 0.673 -0.120 0.456 RESID 110 (M): 0.484 -0.861 ----- -0.202 0.443 -0.061 RESID 111 (V): 0.320 -0.210 ----- 0.906 0.339 0.559 RESID 112 (N): 0.925 -0.072 ----- 1.097 -0.216 0.414 RESID 113 (Y): 3.875 -0.159 ----- 0.965 -0.601 0.800 RESID 114 (Y): -0.859 0.729 ----- 0.626 -0.187 -0.180 RESID 115 (T): 0.880 0.206 ----- 1.006 0.624 -0.505 RESID 116 (S): 1.304 0.065 ----- 1.357 -0.344 -0.208 RESID 117 (V): 3.093 0.013 ----- -0.190 -2.286 0.841 RESID 118 (T): 0.599 -0.058 ----- 1.713 1.005 -0.055 RESID 119 (P): ----- 0.100 ----- -0.102 -1.456 ----- RESID 120 (V): -4.917 0.443 ----- -1.651 3.027 -0.599 RESID 121 (L): -3.522 -0.173 ----- 0.421 3.033 -0.122 RESID 122 (R): -3.161 -0.040 ----- -0.707 -0.797 0.164 RESID 123 (G): -0.043 ----- ----- 0.842 ----- -0.029 RESID 124 (Q): 1.496 0.279 ----- -0.106 0.877 0.047 RESID 125 (P): ----- -0.349 ----- 0.238 -0.250 ----- RESID 126 (I): -1.364 0.215 ----- 0.314 -0.763 -0.413 RESID 127 (Y): -2.289 0.427 ----- -1.875 1.708 -0.347 RESID 128 (I): 3.028 0.106 ----- 0.082 -0.425 -0.107 RESID 129 (Q): ----- -0.075 ----- -0.100 ----- ----- RESID 130 (F): 0.598 -0.071 ----- 0.578 0.012 0.242 RESID 131 (S): 1.479 -0.279 ----- -0.872 ----- 0.672 RESID 132 (N): 0.288 -0.130 ----- ----- -0.162 -0.015 RESID 133 (H): ----- -0.104 ----- ----- -0.960 1.157 RESID 134 (K): -0.586 0.194 ----- -0.598 0.027 0.080 RESID 135 (E): 2.497 -0.299 ----- 0.026 0.645 0.056 RESID 136 (L): 0.353 0.293 ----- -1.432 1.569 0.024 RESID 137 (K): 3.503 -0.012 ----- ----- -1.301 1.158 RESID 138 (T): ----- 0.174 ----- -0.610 -0.476 0.465 RESID 139 (D): 1.639 -0.021 ----- 0.065 -0.068 -0.176 RESID 140 (S): -1.868 -0.176 ----- 0.021 0.650 0.110 RESID 141 (S): -1.995 -0.299 ----- 1.662 0.304 0.234 RESID 142 (P): ----- 0.012 ----- 0.734 -0.090 ----- RESID 143 (N): -1.676 0.101 ----- -0.315 1.460 -0.391 RESID 144 (Q): -0.379 0.332 ----- -1.147 0.807 0.426 RESID 145 (A): 2.081 0.102 ----- 0.696 0.030 0.628 RESID 146 (R): -1.072 0.075 ----- 0.824 0.768 0.353 RESID 147 (A): 2.493 -0.079 ----- 0.171 0.313 -0.324 RESID 148 (Q): -1.565 0.142 ----- -0.508 -0.011 0.324 RESID 149 (A): 1.472 0.078 ----- -0.056 0.056 0.704 RESID 150 (A): 1.600 0.184 ----- -0.058 0.003 0.359 RESID 151 (L): 1.317 0.195 ----- 0.134 0.190 0.426 RESID 152 (Q): 3.082 0.091 ----- -0.252 0.128 0.444 RESID 153 (A): 2.146 0.069 ----- 0.018 -0.671 0.432 RESID 154 (V): 4.419 0.055 ----- 0.141 -0.436 0.535 RESID 155 (N): 3.380 -0.037 ----- 0.419 -1.262 0.277 RESID 156 (S): 1.073 -0.087 ----- 1.644 -0.627 0.814 RESID 157 (V): -1.163 0.027 ----- -0.521 0.490 -0.531 RESID 158 (Q): 0.847 0.161 ----- -0.001 0.687 -0.115 RESID 159 (S): 0.990 0.073 ----- 0.764 0.058 0.693 RESID 160 (G): 2.261 ----- ----- 1.289 ----- 0.037 RESID 161 (N): 0.967 0.062 ----- ----- 0.076 0.046 RESID 162 (L): ----- -0.074 ----- 0.248 0.219 -0.216 DATA CS_STAT_INFO N RMS: 2.588 ppm Count: 109 Average Difference: -0.252 +/- 2.588 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 128 Average Difference: -0.016 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.949 ppm Count: 111 Average Difference: -0.208 +/- 0.930 ppm DATA CS_STAT_INFO CB RMS: 1.042 ppm Count: 109 Average Difference: 0.014 +/- 1.046 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 112 Average Difference: -0.160 +/- 0.462 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 43 (D): N 121.087 121.087 121.587 -0.500 RESID 43 (D): HA 4.685 4.685 4.596 0.089 RESID 43 (D): CB 41.399 41.399 41.095 0.304 RESID 43 (D): H 8.570 8.570 8.060 0.510 RESID 44 (S): HA 4.431 4.431 4.116 0.315 RESID 44 (S): CA 59.142 59.142 58.945 0.197 RESID 44 (S): CB 63.641 63.641 63.378 0.263 RESID 45 (K): N 122.562 122.562 122.439 0.123 RESID 45 (K): HA 4.300 4.300 4.248 0.052 RESID 45 (K): CA 56.486 56.486 57.017 -0.531 RESID 45 (K): CB 33.111 33.111 32.810 0.301 RESID 45 (K): H 8.244 8.244 8.287 -0.043 RESID 46 (K): N 121.127 121.127 119.949 1.178 RESID 46 (K): HA 4.306 4.306 4.056 0.250 RESID 46 (K): CA 56.900 56.900 57.276 -0.376 RESID 46 (K): CB 33.124 33.124 31.964 1.160 RESID 46 (K): H 8.047 8.047 8.740 -0.693 RESID 47 (F): N 120.886 120.886 115.971 4.915 RESID 47 (F): HA 4.654 4.654 4.693 -0.039 RESID 47 (F): CA 57.787 57.787 56.603 1.184 RESID 47 (F): CB 39.565 39.565 38.736 0.829 RESID 47 (F): H 8.164 8.164 7.972 0.192 RESID 48 (K): N 123.526 123.526 121.492 2.034 RESID 48 (K): HA 4.342 4.342 4.141 0.201 RESID 48 (K): CA 56.796 56.796 56.695 0.101 RESID 48 (K): CB 32.662 32.662 32.028 0.634 RESID 48 (K): H 8.210 8.210 7.517 0.693 RESID 49 (G): N 109.273 109.273 112.190 -2.917 RESID 49 (G): CA 45.490 45.490 44.990 0.500 RESID 49 (G): H 7.874 7.874 8.302 -0.428 RESID 50 (D): N 120.470 120.470 118.286 2.184 RESID 50 (D): HA 4.692 4.692 4.440 0.252 RESID 50 (D): CA 54.661 54.661 55.432 -0.771 RESID 50 (D): CB 41.523 41.523 41.436 0.087 RESID 50 (D): H 8.232 8.232 8.441 -0.209 RESID 51 (S): N 116.640 116.640 111.183 5.457 RESID 51 (S): HA 4.469 4.469 4.628 -0.159 RESID 51 (S): CA 58.951 58.951 58.607 0.344 RESID 51 (S): CB 63.803 63.803 64.471 -0.668 RESID 51 (S): H 8.352 8.352 8.551 -0.199 RESID 52 (R): N 122.697 122.697 120.378 2.319 RESID 52 (R): HA 4.484 4.484 4.642 -0.158 RESID 52 (R): CB 30.781 30.781 30.449 0.332 RESID 52 (R): H 8.365 8.365 8.139 0.226 RESID 53 (S): N 116.356 116.356 113.588 2.768 RESID 53 (S): HA 4.514 4.514 4.580 -0.066 RESID 53 (S): CA 58.530 58.530 57.249 1.280 RESID 53 (S): CB 63.965 63.965 64.370 -0.405 RESID 53 (S): H 8.223 8.223 7.693 0.530 RESID 54 (A): N 125.938 125.938 125.995 -0.057 RESID 54 (A): HA 4.446 4.446 4.813 -0.367 RESID 54 (A): CA 52.866 52.866 52.294 0.572 RESID 54 (A): CB 19.507 19.507 19.384 0.123 RESID 54 (A): H 8.299 8.299 8.365 -0.066 RESID 55 (G): N 107.428 107.428 104.987 2.441 RESID 55 (G): CA 45.222 45.222 44.835 0.387 RESID 55 (G): H 8.288 8.288 8.848 -0.560 RESID 56 (V): N 120.989 120.989 116.489 4.500 RESID 56 (V): HA 4.325 4.325 4.354 -0.029 RESID 56 (V): CA 59.819 59.819 59.954 -0.135 RESID 56 (V): CB 32.706 32.706 31.605 1.101 RESID 56 (V): H 7.907 7.907 7.228 0.679 RESID 57 (P): HA 4.532 4.532 4.438 0.094 RESID 57 (P): CA 64.641 64.641 63.702 0.939 RESID 57 (P): CB 32.303 32.303 31.685 0.618 RESID 58 (S): N 114.115 114.115 114.478 -0.363 RESID 58 (S): HA 4.627 4.627 4.299 0.328 RESID 58 (S): CA 55.867 55.867 58.137 -2.270 RESID 58 (S): CB 65.207 65.207 63.636 1.571 RESID 58 (S): H 6.755 6.755 7.985 -1.230 RESID 59 (R): N 119.824 119.824 123.953 -4.129 RESID 59 (R): HA 4.302 4.302 4.594 -0.292 RESID 59 (R): CA 57.805 57.805 55.600 2.205 RESID 59 (R): CB 31.074 31.074 29.998 1.076 RESID 59 (R): H 8.697 8.697 8.867 -0.170 RESID 60 (V): N 119.347 119.347 119.764 -0.417 RESID 60 (V): HA 4.869 4.869 5.066 -0.197 RESID 60 (V): CA 61.650 61.650 61.413 0.236 RESID 60 (V): CB 32.124 32.124 34.400 -2.276 RESID 60 (V): H 8.803 8.803 7.428 1.375 RESID 61 (I): N 129.046 129.046 125.955 3.091 RESID 61 (I): HA 4.588 4.588 4.614 -0.026 RESID 61 (I): CA 59.142 59.142 60.137 -0.995 RESID 61 (I): CB 40.346 40.346 42.612 -2.266 RESID 61 (I): H 9.495 9.495 9.161 0.334 RESID 62 (H): N 128.103 128.103 124.228 3.875 RESID 62 (H): HA 5.024 5.024 5.325 -0.301 RESID 62 (H): CB 34.318 34.318 33.762 0.556 RESID 62 (H): H 9.304 9.304 9.191 0.113 RESID 63 (I): N 127.360 127.360 121.992 5.368 RESID 63 (I): HA 4.783 4.783 4.711 0.072 RESID 63 (I): CA 59.605 59.605 59.487 0.118 RESID 63 (I): CB 40.247 40.247 41.471 -1.224 RESID 63 (I): H 8.587 8.587 8.052 0.535 RESID 64 (R): N 122.183 122.183 122.169 0.014 RESID 64 (R): HA 4.866 4.866 5.267 -0.401 RESID 64 (R): CA 53.976 53.976 53.971 0.005 RESID 64 (R): CB 34.097 34.097 34.093 0.004 RESID 64 (R): H 8.607 8.607 8.811 -0.204 RESID 65 (K): N 114.245 114.245 115.564 -1.319 RESID 65 (K): HA 3.837 3.837 3.913 -0.076 RESID 65 (K): CA 56.689 56.689 57.468 -0.778 RESID 65 (K): CB 29.283 29.283 31.019 -1.736 RESID 65 (K): H 8.468 8.468 8.422 0.046 RESID 66 (L): N 115.973 115.973 122.640 -6.667 RESID 66 (L): HA 4.104 4.104 4.268 -0.164 RESID 66 (L): CA 53.570 53.570 53.013 0.557 RESID 66 (L): CB 41.907 41.907 41.479 0.428 RESID 66 (L): H 7.784 7.784 7.560 0.224 RESID 67 (P): HA 4.517 4.517 4.545 -0.028 RESID 67 (P): CA 62.355 62.355 62.870 -0.515 RESID 68 (I): N 121.007 121.007 120.396 0.611 RESID 68 (I): HA 3.922 3.922 3.932 -0.010 RESID 68 (I): CA 63.187 63.187 63.177 0.010 RESID 68 (I): CB 38.439 38.439 38.766 -0.327 RESID 68 (I): H 8.387 8.387 8.056 0.331 RESID 69 (D): N 117.859 117.859 118.168 -0.309 RESID 69 (D): HA 4.578 4.578 4.494 0.084 RESID 69 (D): CA 53.588 53.588 54.285 -0.697 RESID 69 (D): CB 39.613 39.613 40.184 -0.571 RESID 69 (D): H 8.363 8.363 8.248 0.115 RESID 70 (V): N 117.787 117.787 121.508 -3.721 RESID 70 (V): HA 4.051 4.051 4.035 0.016 RESID 70 (V): CA 62.118 62.118 62.764 -0.646 RESID 70 (V): CB 32.002 32.002 33.107 -1.105 RESID 70 (V): H 7.002 7.002 7.508 -0.506 RESID 71 (T): N 115.673 115.673 119.988 -4.315 RESID 71 (T): HA 4.700 4.700 4.344 0.356 RESID 71 (T): CA 60.279 60.279 61.056 -0.777 RESID 71 (T): CB 72.639 72.639 70.553 2.086 RESID 71 (T): H 8.138 8.138 8.092 0.046 RESID 72 (E): N 121.506 121.506 119.408 2.098 RESID 72 (E): HA 3.951 3.951 4.268 -0.317 RESID 72 (E): CA 61.505 61.505 58.324 3.181 RESID 72 (E): CB 29.110 29.110 29.096 0.014 RESID 72 (E): H 9.653 9.653 8.776 0.877 RESID 73 (G): N 104.499 104.499 107.008 -2.509 RESID 73 (G): CA 47.190 47.190 45.806 1.383 RESID 73 (G): H 8.802 8.802 8.016 0.786 RESID 74 (E): N 121.341 121.341 122.204 -0.863 RESID 74 (E): HA 4.021 4.021 4.188 -0.167 RESID 74 (E): CA 59.269 59.269 58.684 0.585 RESID 74 (E): CB 30.860 30.860 29.273 1.587 RESID 74 (E): H 7.631 7.631 7.574 0.057 RESID 75 (V): N 119.029 119.029 119.578 -0.549 RESID 75 (V): HA 3.503 3.503 3.734 -0.231 RESID 75 (V): CA 66.940 66.940 65.189 1.751 RESID 75 (V): CB 31.332 31.332 31.821 -0.489 RESID 75 (V): H 7.454 7.454 7.208 0.246 RESID 76 (I): N 118.098 118.098 116.339 1.759 RESID 76 (I): HA 3.591 3.591 3.855 -0.264 RESID 76 (I): CA 66.091 66.091 63.698 2.393 RESID 76 (I): CB 38.465 38.465 38.026 0.439 RESID 76 (I): H 8.381 8.381 7.418 0.963 RESID 77 (S): N 113.730 113.730 116.898 -3.168 RESID 77 (S): HA 4.101 4.101 4.309 -0.208 RESID 77 (S): CA 62.431 62.431 61.565 0.866 RESID 77 (S): CB 63.006 63.006 63.090 -0.084 RESID 77 (S): H 7.890 7.890 7.982 -0.092 RESID 78 (L): N 119.724 119.724 117.765 1.959 RESID 78 (L): HA 4.342 4.342 4.652 -0.310 RESID 78 (L): CA 56.973 56.973 56.681 0.292 RESID 78 (L): CB 42.811 42.811 41.478 1.333 RESID 78 (L): H 7.518 7.518 7.689 -0.171 RESID 79 (G): N 102.110 102.110 105.607 -3.497 RESID 79 (G): CA 46.081 46.081 45.185 0.895 RESID 79 (G): H 7.949 7.949 7.814 0.135 RESID 80 (L): N 119.851 119.851 121.856 -2.005 RESID 80 (L): HA 4.661 4.661 4.852 -0.191 RESID 80 (L): CA 57.847 57.847 57.207 0.640 RESID 80 (L): CB 40.388 40.388 40.638 -0.249 RESID 80 (L): H 7.163 7.163 7.326 -0.163 RESID 81 (P): HA 4.127 4.127 4.145 -0.018 RESID 81 (P): CA 64.817 64.817 65.344 -0.527 RESID 81 (P): CB 30.745 30.745 30.801 -0.056 RESID 82 (F): N 112.312 112.312 116.630 -4.318 RESID 82 (F): HA 4.491 4.491 4.637 -0.146 RESID 82 (F): CA 58.225 58.225 57.711 0.514 RESID 82 (F): CB 40.814 40.814 39.470 1.344 RESID 82 (F): H 7.780 7.780 7.589 0.191 RESID 83 (G): N 106.373 106.373 104.950 1.423 RESID 83 (G): CA 45.626 45.626 44.372 1.254 RESID 83 (G): H 7.619 7.619 7.556 0.063 RESID 84 (K): N 118.665 118.665 119.884 -1.219 RESID 84 (K): HA 4.495 4.495 4.293 0.202 RESID 84 (K): CA 55.108 55.108 56.706 -1.598 RESID 84 (K): CB 34.061 34.061 33.166 0.895 RESID 84 (K): H 7.477 7.477 8.409 -0.932 RESID 85 (V): N 126.117 126.117 122.773 3.344 RESID 85 (V): HA 4.669 4.669 4.646 0.023 RESID 85 (V): CA 61.950 61.950 60.949 1.001 RESID 85 (V): CB 32.297 32.297 34.792 -2.495 RESID 85 (V): H 8.229 8.229 8.596 -0.367 RESID 86 (T): N 119.090 119.090 118.739 0.351 RESID 86 (T): HA 4.322 4.322 4.580 -0.258 RESID 86 (T): CA 62.949 62.949 60.951 1.998 RESID 86 (T): CB 68.640 68.640 69.961 -1.321 RESID 86 (T): H 9.217 9.217 8.937 0.280 RESID 87 (N): N 117.616 117.616 120.570 -2.954 RESID 87 (N): HA 4.837 4.837 5.041 -0.204 RESID 87 (N): CA 52.570 52.570 52.240 0.330 RESID 87 (N): CB 41.273 41.273 42.699 -1.426 RESID 87 (N): H 7.933 7.933 7.823 0.110 RESID 88 (L): N 121.922 121.922 122.354 -0.432 RESID 88 (L): HA 4.994 4.994 5.048 -0.054 RESID 88 (L): CA 54.684 54.684 54.545 0.139 RESID 88 (L): CB 46.206 46.206 45.506 0.700 RESID 88 (L): H 8.571 8.571 8.402 0.169 RESID 89 (L): N 125.206 125.206 127.509 -2.303 RESID 89 (L): HA 4.831 4.831 4.829 0.002 RESID 89 (L): CA 54.525 54.525 54.276 0.249 RESID 89 (L): CB 45.934 45.934 46.168 -0.234 RESID 89 (L): H 8.868 8.868 9.133 -0.265 RESID 90 (M): N 126.444 126.444 124.691 1.753 RESID 90 (M): HA 4.774 4.774 4.654 0.120 RESID 90 (M): CA 54.733 54.733 54.798 -0.065 RESID 90 (M): CB 33.348 33.348 33.459 -0.112 RESID 90 (M): H 9.340 9.340 8.721 0.619 RESID 91 (L): N 126.055 126.055 129.581 -3.526 RESID 91 (L): HA 4.759 4.759 4.477 0.282 RESID 91 (L): CA 52.898 52.898 53.397 -0.499 RESID 91 (L): CB 40.799 40.799 41.378 -0.579 RESID 91 (L): H 8.395 8.395 8.650 -0.255 RESID 92 (K): N 124.396 124.396 121.103 3.293 RESID 92 (K): HA 4.109 4.109 4.093 0.016 RESID 92 (K): CA 59.587 59.587 57.696 1.891 RESID 92 (K): CB 32.239 32.239 32.540 -0.301 RESID 92 (K): H 8.366 8.366 7.452 0.914 RESID 93 (G): N 108.853 108.853 108.921 -0.068 RESID 93 (G): CA 45.968 45.968 45.158 0.810 RESID 93 (G): H 8.939 8.939 8.621 0.318 RESID 94 (K): N 115.629 115.629 119.960 -4.331 RESID 94 (K): HA 4.499 4.499 4.551 -0.052 RESID 94 (K): CA 54.376 54.376 54.512 -0.136 RESID 94 (K): CB 33.466 33.466 35.053 -1.587 RESID 94 (K): H 7.354 7.354 7.776 -0.422 RESID 95 (N): N 115.799 115.799 122.143 -6.344 RESID 95 (N): HA 4.482 4.482 4.879 -0.397 RESID 95 (N): CA 54.504 54.504 53.683 0.821 RESID 95 (N): CB 37.098 37.098 37.990 -0.892 RESID 95 (N): H 8.106 8.106 8.907 -0.801 RESID 96 (Q): N 113.336 113.336 117.695 -4.359 RESID 96 (Q): HA 5.210 5.210 5.088 0.122 RESID 96 (Q): CB 35.874 35.874 34.301 1.573 RESID 96 (Q): H 7.354 7.354 7.803 -0.449 RESID 97 (A): N 119.398 119.398 120.821 -1.423 RESID 97 (A): HA 4.925 4.925 5.082 -0.157 RESID 97 (A): CA 51.566 51.566 50.897 0.669 RESID 97 (A): CB 24.215 24.215 22.746 1.469 RESID 97 (A): H 8.647 8.647 8.332 0.315 RESID 98 (F): N 116.037 116.037 116.431 -0.394 RESID 98 (F): HA 5.837 5.837 5.713 0.124 RESID 98 (F): CA 55.795 55.795 56.671 -0.876 RESID 98 (F): CB 43.495 43.495 43.997 -0.502 RESID 98 (F): H 9.084 9.084 9.060 0.024 RESID 99 (I): N 118.305 118.305 113.868 4.437 RESID 99 (I): HA 4.764 4.764 4.987 -0.223 RESID 99 (I): CA 60.096 60.096 59.865 0.231 RESID 99 (I): CB 42.405 42.405 42.700 -0.295 RESID 99 (I): H 9.122 9.122 9.170 -0.048 RESID 100 (E): N 127.259 127.259 122.872 4.387 RESID 100 (E): HA 5.036 5.036 5.211 -0.175 RESID 100 (E): CA 54.651 54.651 54.493 0.158 RESID 100 (E): CB 33.823 33.823 33.535 0.288 RESID 100 (E): H 8.492 8.492 8.613 -0.121 RESID 101 (M): N 123.186 123.186 123.705 -0.519 RESID 101 (M): HA 5.744 5.744 4.778 0.966 RESID 101 (M): CA 52.032 52.032 53.428 -1.396 RESID 101 (M): CB 32.623 32.623 32.338 0.285 RESID 101 (M): H 8.879 8.879 8.989 -0.110 RESID 102 (N): N 116.695 116.695 119.233 -2.538 RESID 102 (N): HA 4.392 4.392 4.619 -0.227 RESID 102 (N): CA 56.592 56.592 55.643 0.949 RESID 102 (N): CB 37.748 37.748 40.219 -2.471 RESID 102 (N): H 9.131 9.131 8.863 0.268 RESID 103 (T): N 104.623 104.623 109.934 -5.311 RESID 103 (T): HA 4.817 4.817 4.580 0.237 RESID 103 (T): CA 58.908 58.908 59.797 -0.889 RESID 103 (T): CB 72.994 72.994 72.035 0.959 RESID 103 (T): H 7.326 7.326 7.532 -0.206 RESID 104 (E): N 122.574 122.574 124.040 -1.466 RESID 104 (E): HA 3.933 3.933 4.037 -0.104 RESID 104 (E): CA 60.193 60.193 59.869 0.324 RESID 104 (E): CB 29.434 29.434 29.542 -0.108 RESID 104 (E): H 9.370 9.370 9.110 0.260 RESID 105 (E): N 120.124 120.124 118.298 1.826 RESID 105 (E): HA 4.203 4.203 4.177 0.026 RESID 105 (E): CA 60.277 60.277 59.019 1.258 RESID 105 (E): CB 29.233 29.233 29.070 0.163 RESID 105 (E): H 8.726 8.726 8.686 0.040 RESID 106 (A): N 124.279 124.279 123.342 0.937 RESID 106 (A): HA 4.282 4.282 4.520 -0.238 RESID 106 (A): CA 55.261 55.261 54.886 0.376 RESID 106 (A): CB 19.789 19.789 18.528 1.261 RESID 106 (A): H 8.367 8.367 8.226 0.141 RESID 107 (A): N 118.758 118.758 121.128 -2.370 RESID 107 (A): HA 4.071 4.071 4.102 -0.031 RESID 107 (A): CA 55.747 55.747 54.965 0.782 RESID 107 (A): CB 19.544 19.544 18.774 0.770 RESID 107 (A): H 7.457 7.457 7.963 -0.506 RESID 108 (N): N 116.774 116.774 116.902 -0.128 RESID 108 (N): HA 4.725 4.725 4.762 -0.037 RESID 108 (N): CB 39.644 39.644 38.302 1.342 RESID 108 (N): H 8.988 8.988 8.577 0.411 RESID 109 (T): N 116.907 116.907 116.810 0.097 RESID 109 (T): HA 3.959 3.959 4.096 -0.137 RESID 109 (T): CA 66.836 66.836 66.201 0.635 RESID 109 (T): CB 68.762 68.762 68.684 0.078 RESID 109 (T): H 8.602 8.602 8.191 0.411 RESID 110 (M): N 123.180 123.180 122.638 0.542 RESID 110 (M): HA 2.229 2.229 2.918 -0.689 RESID 110 (M): CA 59.188 59.188 59.480 -0.292 RESID 110 (M): CB 32.869 32.869 32.316 0.553 RESID 110 (M): H 7.807 7.807 7.831 -0.024 RESID 111 (V): N 118.497 118.497 118.012 0.485 RESID 111 (V): HA 3.315 3.315 3.497 -0.182 RESID 111 (V): CA 67.388 67.388 66.477 0.911 RESID 111 (V): CB 31.339 31.339 30.944 0.395 RESID 111 (V): H 8.292 8.292 7.678 0.614 RESID 112 (N): N 118.524 118.524 118.059 0.465 RESID 112 (N): HA 4.395 4.395 4.424 -0.029 RESID 112 (N): CA 56.745 56.745 55.702 1.043 RESID 112 (N): CB 38.347 38.347 38.631 -0.284 RESID 112 (N): H 8.346 8.346 7.739 0.607 RESID 113 (Y): N 123.463 123.463 119.367 4.096 RESID 113 (Y): HA 4.102 4.102 4.317 -0.215 RESID 113 (Y): CA 62.422 62.422 61.442 0.980 RESID 113 (Y): CB 38.682 38.682 39.499 -0.817 RESID 113 (Y): H 8.316 8.316 7.491 0.825 RESID 114 (Y): N 116.024 116.024 117.190 -1.166 RESID 114 (Y): HA 5.264 5.264 4.735 0.529 RESID 114 (Y): CA 59.510 59.510 59.342 0.168 RESID 114 (Y): CB 37.319 37.319 37.421 -0.102 RESID 114 (Y): H 7.899 7.899 8.054 -0.155 RESID 115 (T): N 113.313 113.313 112.364 0.949 RESID 115 (T): HA 4.379 4.379 4.214 0.165 RESID 115 (T): CA 65.104 65.104 63.914 1.190 RESID 115 (T): CB 69.450 69.450 68.614 0.836 RESID 115 (T): H 7.654 7.654 8.194 -0.540 RESID 116 (S): N 116.083 116.083 114.995 1.088 RESID 116 (S): HA 4.577 4.577 4.623 -0.046 RESID 116 (S): CA 59.658 59.658 57.938 1.720 RESID 116 (S): CB 64.422 64.422 64.491 -0.069 RESID 116 (S): H 7.377 7.377 7.703 -0.326 RESID 117 (V): N 123.276 123.276 119.193 4.083 RESID 117 (V): HA 4.154 4.154 4.437 -0.283 RESID 117 (V): CA 61.222 61.222 60.280 0.942 RESID 117 (V): CB 33.310 33.310 35.436 -2.126 RESID 117 (V): H 7.710 7.710 7.315 0.395 RESID 118 (T): N 121.250 121.250 119.974 1.276 RESID 118 (T): HA 4.572 4.572 4.677 -0.105 RESID 118 (T): CA 60.999 60.999 59.508 1.492 RESID 118 (T): CB 70.259 70.259 68.821 1.438 RESID 118 (T): H 8.060 8.060 8.234 -0.174 RESID 119 (P): HA 4.550 4.550 4.506 0.044 RESID 119 (P): CA 62.447 62.447 62.500 -0.053 RESID 119 (P): CB 30.587 30.587 32.232 -1.645 RESID 120 (V): N 117.709 117.709 121.877 -4.168 RESID 120 (V): HA 4.792 4.792 4.461 0.331 RESID 120 (V): CA 59.893 59.893 61.016 -1.123 RESID 120 (V): CB 36.046 36.046 33.762 2.284 RESID 120 (V): H 7.678 7.678 8.132 -0.454 RESID 121 (L): N 123.961 123.961 126.521 -2.560 RESID 121 (L): HA 4.614 4.614 4.806 -0.192 RESID 121 (L): CA 54.193 54.193 53.757 0.436 RESID 121 (L): CB 46.727 46.727 44.385 2.342 RESID 121 (L): H 8.483 8.483 8.624 -0.141 RESID 122 (R): N 121.964 121.964 124.203 -2.239 RESID 122 (R): HA 3.911 3.911 3.936 -0.025 RESID 122 (R): CA 56.814 56.814 56.662 0.152 RESID 122 (R): CB 27.992 27.992 28.686 -0.694 RESID 122 (R): H 9.418 9.418 9.267 0.151 RESID 123 (G): N 102.866 102.866 102.000 0.866 RESID 123 (G): CA 45.564 45.564 44.896 0.668 RESID 123 (G): H 8.303 8.303 8.263 0.040 RESID 124 (Q): N 122.073 122.073 120.951 1.122 RESID 124 (Q): HA 4.998 4.998 4.699 0.299 RESID 124 (Q): CA 52.147 52.147 52.357 -0.210 RESID 124 (Q): CB 30.878 30.878 29.613 1.265 RESID 124 (Q): H 8.005 8.005 7.997 0.008 RESID 125 (P): HA 4.862 4.862 5.190 -0.328 RESID 125 (P): CA 62.867 62.867 62.676 0.191 RESID 125 (P): CB 32.185 32.185 32.383 -0.198 RESID 126 (I): N 116.469 116.469 118.075 -1.606 RESID 126 (I): HA 4.572 4.572 4.450 0.122 RESID 126 (I): CA 59.106 59.106 58.847 0.259 RESID 126 (I): CB 39.955 39.955 41.377 -1.423 RESID 126 (I): H 7.609 7.609 8.151 -0.542 RESID 127 (Y): N 117.550 117.550 120.424 -2.874 RESID 127 (Y): HA 4.856 4.856 4.473 0.383 RESID 127 (Y): CA 56.912 56.912 58.553 -1.641 RESID 127 (Y): CB 41.047 41.047 39.346 1.700 RESID 127 (Y): H 7.580 7.580 7.890 -0.310 RESID 128 (I): N 122.996 122.996 120.982 2.014 RESID 128 (I): HA 4.807 4.807 4.897 -0.090 RESID 128 (I): CA 59.873 59.873 59.499 0.374 RESID 128 (I): CB 40.955 40.955 41.526 -0.571 RESID 128 (I): H 8.358 8.358 8.534 -0.176 RESID 129 (Q): HA 4.633 4.633 4.515 0.118 RESID 129 (Q): CA 54.028 54.028 53.932 0.096 RESID 130 (F): N 119.970 119.970 120.386 -0.416 RESID 130 (F): HA 4.729 4.729 4.700 0.029 RESID 130 (F): CA 60.078 60.078 59.737 0.341 RESID 130 (F): CB 39.959 39.959 39.479 0.480 RESID 130 (F): H 8.854 8.854 8.518 0.336 RESID 131 (S): N 116.736 116.736 117.233 -0.497 RESID 131 (S): HA 4.665 4.665 4.693 -0.028 RESID 131 (S): CA 55.140 55.140 57.422 -2.282 RESID 131 (S): H 9.125 9.125 8.448 0.677 RESID 132 (N): N 123.064 123.064 122.780 0.284 RESID 132 (N): HA 4.565 4.565 4.644 -0.079 RESID 132 (N): CB 38.317 38.317 38.923 -0.606 RESID 132 (N): H 8.756 8.756 8.895 -0.139 RESID 133 (H): HA 4.416 4.416 4.544 -0.128 RESID 133 (H): CB 29.742 29.742 30.536 -0.794 RESID 133 (H): H 8.692 8.692 8.044 0.648 RESID 134 (K): N 121.215 121.215 119.264 1.951 RESID 134 (K): HA 4.469 4.469 4.423 0.046 RESID 134 (K): CA 56.623 56.623 56.546 0.077 RESID 134 (K): CB 33.037 33.037 33.078 -0.041 RESID 134 (K): H 8.768 8.768 8.695 0.073 RESID 135 (E): N 114.817 114.817 113.720 1.097 RESID 135 (E): HA 4.308 4.308 4.730 -0.422 RESID 135 (E): CA 54.859 54.859 54.852 0.007 RESID 135 (E): CB 32.466 32.466 31.374 1.092 RESID 135 (E): H 7.691 7.691 7.613 0.078 RESID 136 (L): N 122.603 122.603 122.198 0.405 RESID 136 (L): HA 4.625 4.625 4.361 0.264 RESID 136 (L): CA 53.906 53.906 54.783 -0.877 RESID 136 (L): CB 43.531 43.531 42.062 1.470 RESID 136 (L): H 8.687 8.687 8.764 -0.077 RESID 137 (K): N 126.409 126.409 126.804 -0.395 RESID 137 (K): HA 4.553 4.553 4.520 0.033 RESID 137 (K): CB 33.109 33.109 34.137 -1.028 RESID 137 (K): H 9.159 9.159 8.430 0.729 RESID 138 (T): HA 4.788 4.788 4.528 0.260 RESID 138 (T): CA 60.386 60.386 61.571 -1.185 RESID 138 (T): CB 70.443 70.443 69.571 0.872 RESID 138 (T): H 8.675 8.675 8.250 0.425 RESID 139 (D): N 122.044 122.044 122.304 -0.260 RESID 139 (D): HA 4.670 4.670 4.536 0.134 RESID 139 (D): CA 54.715 54.715 54.971 -0.256 RESID 139 (D): CB 41.346 41.346 40.618 0.728 RESID 139 (D): H 8.405 8.405 8.600 -0.195 RESID 140 (S): N 114.360 114.360 114.719 -0.359 RESID 140 (S): HA 4.489 4.489 4.501 -0.012 RESID 140 (S): CA 58.300 58.300 58.917 -0.617 RESID 140 (S): CB 63.512 63.512 63.387 0.125 RESID 140 (S): H 8.279 8.279 8.351 -0.072 RESID 141 (S): N 115.696 115.696 116.187 -0.491 RESID 141 (S): HA 4.500 4.500 4.733 -0.233 RESID 141 (S): CA 58.710 58.710 55.499 3.211 RESID 141 (S): CB 63.828 63.828 64.128 -0.300 RESID 141 (S): H 8.106 8.106 7.622 0.484 RESID 142 (P): HA 4.543 4.543 4.585 -0.042 RESID 142 (P): CA 64.847 64.847 63.714 1.133 RESID 142 (P): CB 32.064 32.064 31.911 0.153 RESID 143 (N): N 116.422 116.422 118.999 -2.577 RESID 143 (N): HA 4.681 4.681 4.493 0.188 RESID 143 (N): CA 54.616 54.616 55.210 -0.594 RESID 143 (N): CB 38.645 38.645 37.722 0.923 RESID 143 (N): H 8.381 8.381 8.258 0.123 RESID 144 (Q): N 121.280 121.280 119.533 1.747 RESID 144 (Q): HA 4.402 4.402 4.153 0.249 RESID 144 (Q): CA 57.559 57.559 57.967 -0.408 RESID 144 (Q): CB 28.900 28.900 27.366 1.534 RESID 144 (Q): H 8.129 8.129 7.633 0.496 RESID 145 (A): N 123.393 123.393 122.372 1.021 RESID 145 (A): HA 4.277 4.277 4.170 0.107 RESID 145 (A): CA 55.183 55.183 54.269 0.914 RESID 145 (A): CB 18.350 18.350 18.555 -0.205 RESID 145 (A): H 8.333 8.333 7.742 0.591 RESID 146 (R): N 118.694 118.694 118.161 0.533 RESID 146 (R): HA 4.246 4.246 4.268 -0.022 RESID 146 (R): CA 58.458 58.458 57.416 1.042 RESID 146 (R): CB 30.577 30.577 30.465 0.112 RESID 146 (R): H 8.039 8.039 7.613 0.426 RESID 147 (A): N 123.975 123.975 122.178 1.797 RESID 147 (A): HA 4.115 4.115 4.174 -0.059 RESID 147 (A): CA 55.076 55.076 54.957 0.119 RESID 147 (A): CB 18.646 18.646 18.382 0.264 RESID 147 (A): H 7.927 7.927 7.569 0.358 RESID 148 (Q): N 117.223 117.223 116.208 1.015 RESID 148 (Q): HA 4.150 4.150 4.159 -0.009 RESID 148 (Q): CA 58.152 58.152 57.640 0.512 RESID 148 (Q): CB 28.690 28.690 28.855 -0.165 RESID 148 (Q): H 8.468 8.468 8.091 0.377 RESID 149 (A): N 122.546 122.546 121.477 1.069 RESID 149 (A): HA 4.261 4.261 4.369 -0.108 RESID 149 (A): CA 54.230 54.230 53.381 0.849 RESID 149 (A): CB 18.509 18.509 18.844 -0.335 RESID 149 (A): H 8.126 8.126 7.352 0.774 RESID 150 (A): N 122.015 122.015 122.256 -0.241 RESID 150 (A): HA 4.273 4.273 4.068 0.205 RESID 150 (A): CA 54.206 54.206 54.568 -0.362 RESID 150 (A): CB 18.731 18.731 18.465 0.266 RESID 150 (A): H 7.871 7.871 7.985 -0.114 RESID 151 (L): N 119.651 119.651 117.591 2.060 RESID 151 (L): HA 4.164 4.164 3.942 0.222 RESID 151 (L): CA 57.144 57.144 56.801 0.343 RESID 151 (L): CB 42.148 42.148 41.853 0.295 RESID 151 (L): H 8.117 8.117 7.681 0.436 RESID 152 (Q): N 118.911 118.911 116.737 2.174 RESID 152 (Q): HA 4.237 4.237 4.144 0.093 RESID 152 (Q): CA 57.487 57.487 57.726 -0.239 RESID 152 (Q): CB 28.802 28.802 28.816 -0.014 RESID 152 (Q): H 8.149 8.149 7.535 0.614 RESID 153 (A): N 122.168 122.168 123.428 -1.260 RESID 153 (A): HA 4.295 4.295 4.241 0.054 RESID 153 (A): CA 53.784 53.784 54.198 -0.414 RESID 153 (A): CB 18.635 18.635 19.350 -0.715 RESID 153 (A): H 7.879 7.879 7.790 0.089 RESID 154 (V): N 115.440 115.440 112.283 3.157 RESID 154 (V): HA 4.172 4.172 4.358 -0.186 RESID 154 (V): CA 63.139 63.139 62.803 0.335 RESID 154 (V): CB 32.383 32.383 32.389 -0.006 RESID 154 (V): H 7.651 7.651 7.286 0.365 RESID 155 (N): N 120.174 120.174 118.202 1.972 RESID 155 (N): HA 4.827 4.827 5.031 -0.204 RESID 155 (N): CA 53.906 53.906 52.980 0.926 RESID 155 (N): CB 39.085 39.085 42.735 -3.650 RESID 155 (N): H 8.178 8.178 7.685 0.493 RESID 156 (S): N 116.109 116.109 114.743 1.366 RESID 156 (S): HA 4.422 4.422 4.702 -0.280 RESID 156 (S): CA 59.160 59.160 57.373 1.787 RESID 156 (S): CB 63.767 63.767 64.923 -1.156 RESID 156 (S): H 8.276 8.276 8.113 0.163 RESID 157 (V): N 121.074 121.074 119.366 1.708 RESID 157 (V): HA 4.185 4.185 4.194 -0.009 RESID 157 (V): CA 62.718 62.718 62.382 0.336 RESID 157 (V): CB 32.638 32.638 32.580 0.058 RESID 157 (V): H 7.964 7.964 8.370 -0.406 RESID 158 (Q): N 123.454 123.454 121.488 1.966 RESID 158 (Q): HA 4.414 4.414 4.112 0.302 RESID 158 (Q): CA 56.029 56.029 56.247 -0.218 RESID 158 (Q): CB 29.540 29.540 28.582 0.958 RESID 158 (Q): H 8.363 8.363 8.532 -0.169 RESID 159 (S): N 117.041 117.041 114.650 2.391 RESID 159 (S): HA 4.524 4.524 4.319 0.205 RESID 159 (S): CA 58.714 58.714 58.112 0.602 RESID 159 (S): CB 63.767 63.767 62.920 0.847 RESID 159 (S): H 8.308 8.308 8.107 0.201 RESID 160 (G): N 110.469 110.469 108.942 1.527 RESID 160 (G): CA 45.520 45.520 45.173 0.347 RESID 160 (G): H 8.375 8.375 8.392 -0.017 RESID 161 (N): N 118.524 118.524 117.342 1.182 RESID 161 (N): HA 4.709 4.709 4.854 -0.145 RESID 161 (N): CB 39.077 39.077 40.233 -1.155 RESID 161 (N): H 8.295 8.295 8.414 -0.119 RESID 162 (L): HA 4.395 4.395 4.721 -0.326 RESID 162 (L): CA 55.363 55.363 56.647 -1.284 RESID 162 (L): CB 42.458 42.458 41.524 0.934 RESID 162 (L): H 8.192 8.192 8.690 -0.498 N HA C CA CB H RESID 44 (S): ----- 0.315 ----- 0.197 0.263 ----- RESID 45 (K): 0.123 0.052 ----- -0.531 0.301 -0.043 RESID 46 (K): 1.178 0.250 ----- -0.376 1.160 -0.693 RESID 47 (F): 4.915 -0.039 ----- 1.184 0.829 0.192 RESID 48 (K): 2.034 0.201 ----- 0.101 0.634 0.693 RESID 49 (G): -2.917 ----- ----- 0.500 ----- -0.428 RESID 50 (D): 2.184 0.252 ----- -0.771 0.087 -0.209 RESID 51 (S): 5.457 -0.159 ----- 0.344 -0.668 -0.199 RESID 52 (R): 2.319 -0.158 ----- ----- 0.332 0.226 RESID 53 (S): 2.768 -0.066 ----- 1.280 -0.405 0.530 RESID 54 (A): -0.057 -0.367 ----- 0.572 0.123 -0.066 RESID 55 (G): 2.441 ----- ----- 0.387 ----- -0.560 RESID 56 (V): 4.500 -0.029 ----- -0.135 1.101 0.679 RESID 57 (P): ----- 0.094 ----- 0.939 0.618 ----- RESID 58 (S): -0.363 0.328 ----- -2.270 1.571 -1.230 RESID 59 (R): -4.129 -0.292 ----- 2.205 1.076 -0.170 RESID 60 (V): -0.417 -0.197 ----- 0.236 -2.276 1.375 RESID 61 (I): 3.091 -0.026 ----- -0.995 -2.266 0.334 RESID 62 (H): 3.875 -0.301 ----- ----- 0.556 0.113 RESID 63 (I): 5.368 0.072 ----- 0.118 -1.224 0.535 RESID 64 (R): 0.014 -0.401 ----- 0.005 0.004 -0.204 RESID 65 (K): -1.319 -0.076 ----- -0.778 -1.736 0.046 RESID 66 (L): -6.667 -0.164 ----- 0.557 0.428 0.224 RESID 67 (P): ----- -0.028 ----- -0.515 ----- ----- RESID 68 (I): 0.611 -0.010 ----- 0.010 -0.327 0.331 RESID 69 (D): -0.309 0.084 ----- -0.697 -0.571 0.115 RESID 70 (V): -3.721 0.016 ----- -0.646 -1.105 -0.506 RESID 71 (T): -4.315 0.356 ----- -0.777 2.086 0.046 RESID 72 (E): 2.098 -0.317 ----- 3.181 0.014 0.877 RESID 73 (G): -2.509 ----- ----- 1.383 ----- 0.786 RESID 74 (E): -0.863 -0.167 ----- 0.585 1.587 0.057 RESID 75 (V): -0.549 -0.231 ----- 1.751 -0.489 0.246 RESID 76 (I): 1.759 -0.264 ----- 2.393 0.439 0.963 RESID 77 (S): -3.168 -0.208 ----- 0.866 -0.084 -0.092 RESID 78 (L): 1.959 -0.310 ----- 0.292 1.333 -0.171 RESID 79 (G): -3.497 ----- ----- 0.895 ----- 0.135 RESID 80 (L): -2.005 -0.191 ----- 0.640 -0.249 -0.163 RESID 81 (P): ----- -0.018 ----- -0.527 -0.056 ----- RESID 82 (F): -4.318 -0.146 ----- 0.514 1.344 0.191 RESID 83 (G): 1.423 ----- ----- 1.254 ----- 0.063 RESID 84 (K): -1.219 0.202 ----- -1.598 0.895 -0.932 RESID 85 (V): 3.344 0.023 ----- 1.001 -2.495 -0.367 RESID 86 (T): 0.351 -0.258 ----- 1.998 -1.321 0.280 RESID 87 (N): -2.954 -0.204 ----- 0.330 -1.426 0.110 RESID 88 (L): -0.432 -0.054 ----- 0.139 0.700 0.169 RESID 89 (L): -2.303 0.002 ----- 0.249 -0.234 -0.265 RESID 90 (M): 1.753 0.120 ----- -0.065 -0.112 0.619 RESID 91 (L): -3.526 0.282 ----- -0.499 -0.579 -0.255 RESID 92 (K): 3.293 0.016 ----- 1.891 -0.301 0.914 RESID 93 (G): -0.068 ----- ----- 0.810 ----- 0.318 RESID 94 (K): -4.331 -0.052 ----- -0.136 -1.587 -0.422 RESID 95 (N): -6.344 -0.397 ----- 0.821 -0.892 -0.801 RESID 96 (Q): -4.359 0.122 ----- ----- 1.573 -0.449 RESID 97 (A): -1.423 -0.157 ----- 0.669 1.469 0.315 RESID 98 (F): -0.394 0.124 ----- -0.876 -0.502 0.024 RESID 99 (I): 4.437 -0.223 ----- 0.231 -0.295 -0.048 RESID 100 (E): 4.387 -0.175 ----- 0.158 0.288 -0.121 RESID 101 (M): -0.519 0.966 ----- -1.396 0.285 -0.110 RESID 102 (N): -2.538 -0.227 ----- 0.949 -2.471 0.268 RESID 103 (T): -5.311 0.237 ----- -0.889 0.959 -0.206 RESID 104 (E): -1.466 -0.104 ----- 0.324 -0.108 0.260 RESID 105 (E): 1.826 0.026 ----- 1.258 0.163 0.040 RESID 106 (A): 0.937 -0.238 ----- 0.376 1.261 0.141 RESID 107 (A): -2.370 -0.031 ----- 0.782 0.770 -0.506 RESID 108 (N): -0.128 -0.037 ----- ----- 1.342 0.411 RESID 109 (T): 0.097 -0.137 ----- 0.635 0.078 0.411 RESID 110 (M): 0.542 -0.689 ----- -0.292 0.553 -0.024 RESID 111 (V): 0.485 -0.182 ----- 0.911 0.395 0.614 RESID 112 (N): 0.465 -0.029 ----- 1.043 -0.284 0.607 RESID 113 (Y): 4.096 -0.215 ----- 0.980 -0.817 0.825 RESID 114 (Y): -1.166 0.529 ----- 0.168 -0.102 -0.155 RESID 115 (T): 0.949 0.165 ----- 1.190 0.836 -0.540 RESID 116 (S): 1.088 -0.046 ----- 1.720 -0.069 -0.326 RESID 117 (V): 4.083 -0.283 ----- 0.942 -2.126 0.395 RESID 118 (T): 1.276 -0.105 ----- 1.492 1.438 -0.174 RESID 119 (P): ----- 0.044 ----- -0.053 -1.645 ----- RESID 120 (V): -4.168 0.331 ----- -1.123 2.284 -0.454 RESID 121 (L): -2.560 -0.192 ----- 0.436 2.342 -0.141 RESID 122 (R): -2.239 -0.025 ----- 0.152 -0.694 0.151 RESID 123 (G): 0.866 ----- ----- 0.668 ----- 0.040 RESID 124 (Q): 1.122 0.299 ----- -0.210 1.265 0.008 RESID 125 (P): ----- -0.328 ----- 0.191 -0.198 ----- RESID 126 (I): -1.606 0.122 ----- 0.259 -1.423 -0.542 RESID 127 (Y): -2.874 0.383 ----- -1.641 1.700 -0.310 RESID 128 (I): 2.014 -0.090 ----- 0.374 -0.571 -0.176 RESID 129 (Q): ----- 0.118 ----- 0.096 ----- ----- RESID 130 (F): -0.416 0.029 ----- 0.341 0.480 0.336 RESID 131 (S): -0.497 -0.028 ----- -2.282 ----- 0.677 RESID 132 (N): 0.284 -0.079 ----- ----- -0.606 -0.139 RESID 133 (H): ----- -0.128 ----- ----- -0.794 0.648 RESID 134 (K): 1.951 0.046 ----- 0.077 -0.041 0.073 RESID 135 (E): 1.097 -0.422 ----- 0.007 1.092 0.078 RESID 136 (L): 0.405 0.264 ----- -0.877 1.470 -0.077 RESID 137 (K): -0.395 0.033 ----- ----- -1.028 0.729 RESID 138 (T): ----- 0.260 ----- -1.185 0.872 0.425 RESID 139 (D): -0.260 0.134 ----- -0.256 0.728 -0.195 RESID 140 (S): -0.359 -0.012 ----- -0.617 0.125 -0.072 RESID 141 (S): -0.491 -0.233 ----- 3.211 -0.300 0.484 RESID 142 (P): ----- -0.042 ----- 1.133 0.153 ----- RESID 143 (N): -2.577 0.188 ----- -0.594 0.923 0.123 RESID 144 (Q): 1.747 0.249 ----- -0.408 1.534 0.496 RESID 145 (A): 1.021 0.107 ----- 0.914 -0.205 0.591 RESID 146 (R): 0.533 -0.022 ----- 1.042 0.112 0.426 RESID 147 (A): 1.797 -0.059 ----- 0.119 0.264 0.358 RESID 148 (Q): 1.015 -0.009 ----- 0.512 -0.165 0.377 RESID 149 (A): 1.069 -0.108 ----- 0.849 -0.335 0.774 RESID 150 (A): -0.241 0.205 ----- -0.362 0.266 -0.114 RESID 151 (L): 2.060 0.222 ----- 0.343 0.295 0.436 RESID 152 (Q): 2.174 0.093 ----- -0.239 -0.014 0.614 RESID 153 (A): -1.260 0.054 ----- -0.414 -0.715 0.089 RESID 154 (V): 3.157 -0.186 ----- 0.335 -0.006 0.365 RESID 155 (N): 1.972 -0.204 ----- 0.926 -3.650 0.493 RESID 156 (S): 1.366 -0.280 ----- 1.787 -1.156 0.163 RESID 157 (V): 1.708 -0.009 ----- 0.336 0.058 -0.406 RESID 158 (Q): 1.966 0.302 ----- -0.218 0.958 -0.169 RESID 159 (S): 2.391 0.205 ----- 0.602 0.847 0.201 RESID 160 (G): 1.527 ----- ----- 0.347 ----- -0.017 RESID 161 (N): 1.182 -0.145 ----- ----- -1.155 -0.119 RESID 162 (L): ----- -0.326 ----- -1.284 0.934 -0.498 DATA CS_STAT_INFO N RMS: 2.530 ppm Count: 109 Average Difference: -0.124 +/- 2.538 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 128 Average Difference: -0.004 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.000 ppm Count: 111 Average Difference: -0.288 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 1.079 ppm Count: 109 Average Difference: -0.055 +/- 1.082 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 112 Average Difference: -0.101 +/- 0.432 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 43 (D): N 121.087 121.087 118.688 2.399 RESID 43 (D): HA 4.685 4.685 4.636 0.049 RESID 43 (D): CB 41.399 41.399 41.472 -0.073 RESID 43 (D): H 8.570 8.570 7.871 0.699 RESID 44 (S): HA 4.431 4.431 4.558 -0.127 RESID 44 (S): CA 59.142 59.142 57.207 1.935 RESID 44 (S): CB 63.641 63.641 64.244 -0.603 RESID 45 (K): N 122.562 122.562 121.861 0.701 RESID 45 (K): HA 4.300 4.300 4.473 -0.173 RESID 45 (K): CA 56.486 56.486 56.903 -0.416 RESID 45 (K): CB 33.111 33.111 32.044 1.067 RESID 45 (K): H 8.244 8.244 8.574 -0.330 RESID 46 (K): N 121.127 121.127 119.641 1.486 RESID 46 (K): HA 4.306 4.306 4.104 0.202 RESID 46 (K): CA 56.900 56.900 57.361 -0.461 RESID 46 (K): CB 33.124 33.124 31.313 1.811 RESID 46 (K): H 8.047 8.047 7.907 0.140 RESID 47 (F): N 120.886 120.886 117.477 3.409 RESID 47 (F): HA 4.654 4.654 4.167 0.487 RESID 47 (F): CA 57.787 57.787 59.879 -2.092 RESID 47 (F): CB 39.565 39.565 38.866 0.699 RESID 47 (F): H 8.164 8.164 7.667 0.497 RESID 48 (K): N 123.526 123.526 117.267 6.259 RESID 48 (K): HA 4.342 4.342 4.511 -0.169 RESID 48 (K): CA 56.796 56.796 54.577 2.219 RESID 48 (K): CB 32.662 32.662 34.747 -2.085 RESID 48 (K): H 8.210 8.210 7.198 1.012 RESID 49 (G): N 109.273 109.273 107.615 1.658 RESID 49 (G): CA 45.490 45.490 45.293 0.197 RESID 49 (G): H 7.874 7.874 8.258 -0.384 RESID 50 (D): N 120.470 120.470 119.410 1.060 RESID 50 (D): HA 4.692 4.692 5.183 -0.491 RESID 50 (D): CA 54.661 54.661 52.005 2.656 RESID 50 (D): CB 41.523 41.523 44.282 -2.759 RESID 50 (D): H 8.232 8.232 7.922 0.310 RESID 51 (S): N 116.640 116.640 114.950 1.690 RESID 51 (S): HA 4.469 4.469 4.469 -0.000 RESID 51 (S): CA 58.951 58.951 60.164 -1.214 RESID 51 (S): CB 63.803 63.803 63.645 0.158 RESID 51 (S): H 8.352 8.352 8.478 -0.126 RESID 52 (R): N 122.697 122.697 118.402 4.295 RESID 52 (R): HA 4.484 4.484 4.383 0.101 RESID 52 (R): CB 30.781 30.781 29.910 0.871 RESID 52 (R): H 8.365 8.365 8.505 -0.140 RESID 53 (S): N 116.356 116.356 112.745 3.611 RESID 53 (S): HA 4.514 4.514 4.690 -0.176 RESID 53 (S): CA 58.530 58.530 56.858 1.672 RESID 53 (S): CB 63.965 63.965 65.610 -1.645 RESID 53 (S): H 8.223 8.223 7.610 0.613 RESID 54 (A): N 125.938 125.938 121.219 4.719 RESID 54 (A): HA 4.446 4.446 4.867 -0.421 RESID 54 (A): CA 52.866 52.866 51.313 1.553 RESID 54 (A): CB 19.507 19.507 20.822 -1.315 RESID 54 (A): H 8.299 8.299 7.896 0.403 RESID 55 (G): N 107.428 107.428 106.274 1.154 RESID 55 (G): CA 45.222 45.222 45.399 -0.177 RESID 55 (G): H 8.288 8.288 8.777 -0.489 RESID 56 (V): N 120.989 120.989 116.680 4.309 RESID 56 (V): HA 4.325 4.325 3.838 0.487 RESID 56 (V): CA 59.819 59.819 60.239 -0.420 RESID 56 (V): CB 32.706 32.706 31.291 1.415 RESID 56 (V): H 7.907 7.907 7.133 0.774 RESID 57 (P): HA 4.532 4.532 4.546 -0.014 RESID 57 (P): CA 64.641 64.641 63.726 0.915 RESID 57 (P): CB 32.303 32.303 31.945 0.358 RESID 58 (S): N 114.115 114.115 114.117 -0.002 RESID 58 (S): HA 4.627 4.627 4.260 0.367 RESID 58 (S): CA 55.867 55.867 58.006 -2.139 RESID 58 (S): CB 65.207 65.207 63.700 1.507 RESID 58 (S): H 6.755 6.755 7.665 -0.910 RESID 59 (R): N 119.824 119.824 124.962 -5.138 RESID 59 (R): HA 4.302 4.302 4.446 -0.144 RESID 59 (R): CA 57.805 57.805 55.804 2.001 RESID 59 (R): CB 31.074 31.074 29.683 1.391 RESID 59 (R): H 8.697 8.697 8.695 0.002 RESID 60 (V): N 119.347 119.347 119.432 -0.085 RESID 60 (V): HA 4.869 4.869 5.154 -0.285 RESID 60 (V): CA 61.650 61.650 60.862 0.788 RESID 60 (V): CB 32.124 32.124 34.625 -2.501 RESID 60 (V): H 8.803 8.803 7.390 1.413 RESID 61 (I): N 129.046 129.046 125.960 3.086 RESID 61 (I): HA 4.588 4.588 4.620 -0.032 RESID 61 (I): CA 59.142 59.142 60.111 -0.969 RESID 61 (I): CB 40.346 40.346 42.300 -1.954 RESID 61 (I): H 9.495 9.495 9.232 0.263 RESID 62 (H): N 128.103 128.103 124.321 3.782 RESID 62 (H): HA 5.024 5.024 5.321 -0.297 RESID 62 (H): CB 34.318 34.318 33.581 0.737 RESID 62 (H): H 9.304 9.304 9.209 0.095 RESID 63 (I): N 127.360 127.360 122.824 4.536 RESID 63 (I): HA 4.783 4.783 4.639 0.144 RESID 63 (I): CA 59.605 59.605 59.526 0.079 RESID 63 (I): CB 40.247 40.247 41.311 -1.064 RESID 63 (I): H 8.587 8.587 7.917 0.670 RESID 64 (R): N 122.183 122.183 123.087 -0.904 RESID 64 (R): HA 4.866 4.866 4.934 -0.068 RESID 64 (R): CA 53.976 53.976 54.520 -0.544 RESID 64 (R): CB 34.097 34.097 34.395 -0.298 RESID 64 (R): H 8.607 8.607 8.679 -0.072 RESID 65 (K): N 114.245 114.245 118.466 -4.221 RESID 65 (K): HA 3.837 3.837 3.892 -0.055 RESID 65 (K): CA 56.689 56.689 57.238 -0.549 RESID 65 (K): CB 29.283 29.283 30.461 -1.178 RESID 65 (K): H 8.468 8.468 8.336 0.132 RESID 66 (L): N 115.973 115.973 121.832 -5.859 RESID 66 (L): HA 4.104 4.104 4.184 -0.080 RESID 66 (L): CA 53.570 53.570 54.509 -0.939 RESID 66 (L): CB 41.907 41.907 42.759 -0.852 RESID 66 (L): H 7.784 7.784 7.599 0.185 RESID 67 (P): HA 4.517 4.517 4.500 0.017 RESID 67 (P): CA 62.355 62.355 62.422 -0.067 RESID 68 (I): N 121.007 121.007 117.589 3.418 RESID 68 (I): HA 3.922 3.922 4.036 -0.114 RESID 68 (I): CA 63.187 63.187 62.526 0.661 RESID 68 (I): CB 38.439 38.439 38.871 -0.432 RESID 68 (I): H 8.387 8.387 8.469 -0.082 RESID 69 (D): N 117.859 117.859 120.590 -2.731 RESID 69 (D): HA 4.578 4.578 4.440 0.138 RESID 69 (D): CA 53.588 53.588 54.509 -0.921 RESID 69 (D): CB 39.613 39.613 40.191 -0.577 RESID 69 (D): H 8.363 8.363 8.308 0.055 RESID 70 (V): N 117.787 117.787 121.523 -3.736 RESID 70 (V): HA 4.051 4.051 4.071 -0.020 RESID 70 (V): CA 62.118 62.118 62.518 -0.400 RESID 70 (V): CB 32.002 32.002 32.848 -0.846 RESID 70 (V): H 7.002 7.002 7.532 -0.530 RESID 71 (T): N 115.673 115.673 120.121 -4.448 RESID 71 (T): HA 4.700 4.700 4.415 0.285 RESID 71 (T): CA 60.279 60.279 61.281 -1.002 RESID 71 (T): CB 72.639 72.639 70.673 1.966 RESID 71 (T): H 8.138 8.138 8.237 -0.099 RESID 72 (E): N 121.506 121.506 119.488 2.018 RESID 72 (E): HA 3.951 3.951 4.221 -0.270 RESID 72 (E): CA 61.505 61.505 59.163 2.342 RESID 72 (E): CB 29.110 29.110 29.239 -0.129 RESID 72 (E): H 9.653 9.653 8.795 0.858 RESID 73 (G): N 104.499 104.499 107.311 -2.812 RESID 73 (G): CA 47.190 47.190 46.510 0.680 RESID 73 (G): H 8.802 8.802 7.969 0.833 RESID 74 (E): N 121.341 121.341 122.082 -0.741 RESID 74 (E): HA 4.021 4.021 4.186 -0.165 RESID 74 (E): CA 59.269 59.269 58.724 0.545 RESID 74 (E): CB 30.860 30.860 29.124 1.736 RESID 74 (E): H 7.631 7.631 7.775 -0.144 RESID 75 (V): N 119.029 119.029 119.100 -0.071 RESID 75 (V): HA 3.503 3.503 3.717 -0.214 RESID 75 (V): CA 66.940 66.940 66.027 0.913 RESID 75 (V): CB 31.332 31.332 31.387 -0.056 RESID 75 (V): H 7.454 7.454 7.348 0.106 RESID 76 (I): N 118.098 118.098 117.431 0.667 RESID 76 (I): HA 3.591 3.591 3.842 -0.251 RESID 76 (I): CA 66.091 66.091 63.988 2.103 RESID 76 (I): CB 38.465 38.465 38.154 0.311 RESID 76 (I): H 8.381 8.381 7.289 1.092 RESID 77 (S): N 113.730 113.730 116.867 -3.137 RESID 77 (S): HA 4.101 4.101 4.295 -0.194 RESID 77 (S): CA 62.431 62.431 61.811 0.620 RESID 77 (S): CB 63.006 63.006 63.102 -0.096 RESID 77 (S): H 7.890 7.890 8.098 -0.208 RESID 78 (L): N 119.724 119.724 117.318 2.406 RESID 78 (L): HA 4.342 4.342 4.741 -0.399 RESID 78 (L): CA 56.973 56.973 56.650 0.323 RESID 78 (L): CB 42.811 42.811 41.728 1.083 RESID 78 (L): H 7.518 7.518 7.582 -0.064 RESID 79 (G): N 102.110 102.110 106.610 -4.500 RESID 79 (G): CA 46.081 46.081 45.807 0.274 RESID 79 (G): H 7.949 7.949 7.894 0.055 RESID 80 (L): N 119.851 119.851 123.937 -4.086 RESID 80 (L): HA 4.661 4.661 4.823 -0.162 RESID 80 (L): CA 57.847 57.847 57.767 0.080 RESID 80 (L): CB 40.388 40.388 40.586 -0.198 RESID 80 (L): H 7.163 7.163 7.527 -0.364 RESID 81 (P): HA 4.127 4.127 4.131 -0.004 RESID 81 (P): CA 64.817 64.817 64.983 -0.166 RESID 81 (P): CB 30.745 30.745 30.835 -0.090 RESID 82 (F): N 112.312 112.312 116.621 -4.309 RESID 82 (F): HA 4.491 4.491 4.665 -0.174 RESID 82 (F): CA 58.225 58.225 58.049 0.176 RESID 82 (F): CB 40.814 40.814 40.132 0.682 RESID 82 (F): H 7.780 7.780 7.226 0.554 RESID 83 (G): N 106.373 106.373 105.070 1.303 RESID 83 (G): CA 45.626 45.626 44.551 1.075 RESID 83 (G): H 7.619 7.619 7.562 0.057 RESID 84 (K): N 118.665 118.665 121.225 -2.560 RESID 84 (K): HA 4.495 4.495 4.294 0.201 RESID 84 (K): CA 55.108 55.108 55.896 -0.788 RESID 84 (K): CB 34.061 34.061 32.862 1.198 RESID 84 (K): H 7.477 7.477 8.430 -0.953 RESID 85 (V): N 126.117 126.117 127.238 -1.121 RESID 85 (V): HA 4.669 4.669 4.540 0.129 RESID 85 (V): CA 61.950 61.950 62.364 -0.414 RESID 85 (V): CB 32.297 32.297 33.470 -1.173 RESID 85 (V): H 8.229 8.229 8.566 -0.337 RESID 86 (T): N 119.090 119.090 122.437 -3.347 RESID 86 (T): HA 4.322 4.322 4.569 -0.247 RESID 86 (T): CA 62.949 62.949 61.014 1.935 RESID 86 (T): CB 68.640 68.640 69.305 -0.665 RESID 86 (T): H 9.217 9.217 9.160 0.057 RESID 87 (N): N 117.616 117.616 118.261 -0.645 RESID 87 (N): HA 4.837 4.837 5.043 -0.206 RESID 87 (N): CA 52.570 52.570 52.775 -0.205 RESID 87 (N): CB 41.273 41.273 42.273 -1.000 RESID 87 (N): H 7.933 7.933 7.874 0.059 RESID 88 (L): N 121.922 121.922 122.007 -0.085 RESID 88 (L): HA 4.994 4.994 4.986 0.008 RESID 88 (L): CA 54.684 54.684 54.928 -0.244 RESID 88 (L): CB 46.206 46.206 45.552 0.654 RESID 88 (L): H 8.571 8.571 8.531 0.040 RESID 89 (L): N 125.206 125.206 124.476 0.730 RESID 89 (L): HA 4.831 4.831 4.899 -0.068 RESID 89 (L): CA 54.525 54.525 54.348 0.177 RESID 89 (L): CB 45.934 45.934 46.909 -0.975 RESID 89 (L): H 8.868 8.868 9.163 -0.295 RESID 90 (M): N 126.444 126.444 121.765 4.679 RESID 90 (M): HA 4.774 4.774 4.814 -0.040 RESID 90 (M): CA 54.733 54.733 54.585 0.148 RESID 90 (M): CB 33.348 33.348 35.895 -2.547 RESID 90 (M): H 9.340 9.340 8.261 1.079 RESID 91 (L): N 126.055 126.055 125.061 0.994 RESID 91 (L): HA 4.759 4.759 4.606 0.153 RESID 91 (L): CA 52.898 52.898 53.747 -0.849 RESID 91 (L): CB 40.799 40.799 40.126 0.673 RESID 91 (L): H 8.395 8.395 8.595 -0.200 RESID 92 (K): N 124.396 124.396 121.960 2.436 RESID 92 (K): HA 4.109 4.109 3.997 0.112 RESID 92 (K): CA 59.587 59.587 58.151 1.437 RESID 92 (K): CB 32.239 32.239 32.333 -0.094 RESID 92 (K): H 8.366 8.366 7.592 0.774 RESID 93 (G): N 108.853 108.853 110.721 -1.868 RESID 93 (G): CA 45.968 45.968 44.869 1.099 RESID 93 (G): H 8.939 8.939 8.565 0.374 RESID 94 (K): N 115.629 115.629 120.371 -4.742 RESID 94 (K): HA 4.499 4.499 4.603 -0.104 RESID 94 (K): CA 54.376 54.376 54.333 0.043 RESID 94 (K): CB 33.466 33.466 35.062 -1.596 RESID 94 (K): H 7.354 7.354 8.135 -0.781 RESID 95 (N): N 115.799 115.799 122.576 -6.777 RESID 95 (N): HA 4.482 4.482 4.845 -0.363 RESID 95 (N): CA 54.504 54.504 53.664 0.840 RESID 95 (N): CB 37.098 37.098 37.967 -0.869 RESID 95 (N): H 8.106 8.106 8.946 -0.840 RESID 96 (Q): N 113.336 113.336 117.437 -4.101 RESID 96 (Q): HA 5.210 5.210 5.026 0.184 RESID 96 (Q): CB 35.874 35.874 34.322 1.552 RESID 96 (Q): H 7.354 7.354 7.780 -0.426 RESID 97 (A): N 119.398 119.398 120.989 -1.591 RESID 97 (A): HA 4.925 4.925 4.644 0.281 RESID 97 (A): CA 51.566 51.566 51.129 0.437 RESID 97 (A): CB 24.215 24.215 22.609 1.606 RESID 97 (A): H 8.647 8.647 8.188 0.459 RESID 98 (F): N 116.037 116.037 116.912 -0.875 RESID 98 (F): HA 5.837 5.837 5.695 0.142 RESID 98 (F): CA 55.795 55.795 56.900 -1.105 RESID 98 (F): CB 43.495 43.495 44.110 -0.615 RESID 98 (F): H 9.084 9.084 9.080 0.004 RESID 99 (I): N 118.305 118.305 114.218 4.087 RESID 99 (I): HA 4.764 4.764 4.965 -0.201 RESID 99 (I): CA 60.096 60.096 59.928 0.168 RESID 99 (I): CB 42.405 42.405 42.701 -0.296 RESID 99 (I): H 9.122 9.122 9.236 -0.114 RESID 100 (E): N 127.259 127.259 122.714 4.545 RESID 100 (E): HA 5.036 5.036 5.208 -0.172 RESID 100 (E): CA 54.651 54.651 54.358 0.293 RESID 100 (E): CB 33.823 33.823 33.769 0.054 RESID 100 (E): H 8.492 8.492 8.655 -0.163 RESID 101 (M): N 123.186 123.186 123.641 -0.455 RESID 101 (M): HA 5.744 5.744 5.040 0.704 RESID 101 (M): CA 52.032 52.032 52.985 -0.953 RESID 101 (M): CB 32.623 32.623 32.802 -0.179 RESID 101 (M): H 8.879 8.879 9.026 -0.147 RESID 102 (N): N 116.695 116.695 120.235 -3.540 RESID 102 (N): HA 4.392 4.392 4.572 -0.180 RESID 102 (N): CA 56.592 56.592 55.093 1.499 RESID 102 (N): CB 37.748 37.748 39.606 -1.858 RESID 102 (N): H 9.131 9.131 8.758 0.373 RESID 103 (T): N 104.623 104.623 110.436 -5.813 RESID 103 (T): HA 4.817 4.817 4.567 0.250 RESID 103 (T): CA 58.908 58.908 59.917 -1.009 RESID 103 (T): CB 72.994 72.994 72.262 0.732 RESID 103 (T): H 7.326 7.326 7.590 -0.264 RESID 104 (E): N 122.574 122.574 124.188 -1.614 RESID 104 (E): HA 3.933 3.933 3.937 -0.004 RESID 104 (E): CA 60.193 60.193 60.199 -0.006 RESID 104 (E): CB 29.434 29.434 29.615 -0.181 RESID 104 (E): H 9.370 9.370 9.116 0.254 RESID 105 (E): N 120.124 120.124 117.937 2.187 RESID 105 (E): HA 4.203 4.203 4.156 0.047 RESID 105 (E): CA 60.277 60.277 58.940 1.337 RESID 105 (E): CB 29.233 29.233 29.062 0.171 RESID 105 (E): H 8.726 8.726 8.656 0.070 RESID 106 (A): N 124.279 124.279 123.387 0.892 RESID 106 (A): HA 4.282 4.282 4.488 -0.206 RESID 106 (A): CA 55.261 55.261 54.907 0.354 RESID 106 (A): CB 19.789 19.789 18.505 1.284 RESID 106 (A): H 8.367 8.367 8.141 0.226 RESID 107 (A): N 118.758 118.758 121.061 -2.303 RESID 107 (A): HA 4.071 4.071 4.100 -0.029 RESID 107 (A): CA 55.747 55.747 54.909 0.838 RESID 107 (A): CB 19.544 19.544 18.782 0.762 RESID 107 (A): H 7.457 7.457 7.917 -0.460 RESID 108 (N): N 116.774 116.774 116.971 -0.197 RESID 108 (N): HA 4.725 4.725 4.784 -0.059 RESID 108 (N): CB 39.644 39.644 38.306 1.339 RESID 108 (N): H 8.988 8.988 8.603 0.385 RESID 109 (T): N 116.907 116.907 116.851 0.056 RESID 109 (T): HA 3.959 3.959 4.101 -0.142 RESID 109 (T): CA 66.836 66.836 66.181 0.654 RESID 109 (T): CB 68.762 68.762 68.674 0.089 RESID 109 (T): H 8.602 8.602 8.210 0.392 RESID 110 (M): N 123.180 123.180 122.628 0.552 RESID 110 (M): HA 2.229 2.229 2.948 -0.719 RESID 110 (M): CA 59.188 59.188 59.497 -0.309 RESID 110 (M): CB 32.869 32.869 32.321 0.548 RESID 110 (M): H 7.807 7.807 7.821 -0.014 RESID 111 (V): N 118.497 118.497 118.006 0.491 RESID 111 (V): HA 3.315 3.315 3.504 -0.189 RESID 111 (V): CA 67.388 67.388 66.542 0.846 RESID 111 (V): CB 31.339 31.339 30.960 0.379 RESID 111 (V): H 8.292 8.292 7.696 0.596 RESID 112 (N): N 118.524 118.524 117.986 0.538 RESID 112 (N): HA 4.395 4.395 4.454 -0.059 RESID 112 (N): CA 56.745 56.745 55.702 1.043 RESID 112 (N): CB 38.347 38.347 38.666 -0.319 RESID 112 (N): H 8.346 8.346 7.731 0.615 RESID 113 (Y): N 123.463 123.463 119.351 4.112 RESID 113 (Y): HA 4.102 4.102 4.348 -0.246 RESID 113 (Y): CA 62.422 62.422 61.419 1.003 RESID 113 (Y): CB 38.682 38.682 39.584 -0.902 RESID 113 (Y): H 8.316 8.316 7.490 0.826 RESID 114 (Y): N 116.024 116.024 117.000 -0.976 RESID 114 (Y): HA 5.264 5.264 4.736 0.528 RESID 114 (Y): CA 59.510 59.510 59.237 0.273 RESID 114 (Y): CB 37.319 37.319 37.416 -0.097 RESID 114 (Y): H 7.899 7.899 8.107 -0.208 RESID 115 (T): N 113.313 113.313 112.450 0.863 RESID 115 (T): HA 4.379 4.379 4.233 0.146 RESID 115 (T): CA 65.104 65.104 64.009 1.095 RESID 115 (T): CB 69.450 69.450 68.935 0.515 RESID 115 (T): H 7.654 7.654 8.120 -0.466 RESID 116 (S): N 116.083 116.083 114.392 1.691 RESID 116 (S): HA 4.577 4.577 4.624 -0.047 RESID 116 (S): CA 59.658 59.658 57.770 1.888 RESID 116 (S): CB 64.422 64.422 64.438 -0.016 RESID 116 (S): H 7.377 7.377 7.699 -0.322 RESID 117 (V): N 123.276 123.276 119.087 4.189 RESID 117 (V): HA 4.154 4.154 4.440 -0.286 RESID 117 (V): CA 61.222 61.222 60.212 1.010 RESID 117 (V): CB 33.310 33.310 35.443 -2.133 RESID 117 (V): H 7.710 7.710 7.306 0.404 RESID 118 (T): N 121.250 121.250 119.594 1.656 RESID 118 (T): HA 4.572 4.572 4.704 -0.132 RESID 118 (T): CA 60.999 60.999 59.275 1.724 RESID 118 (T): CB 70.259 70.259 68.685 1.574 RESID 118 (T): H 8.060 8.060 8.288 -0.228 RESID 119 (P): HA 4.550 4.550 4.501 0.049 RESID 119 (P): CA 62.447 62.447 62.588 -0.141 RESID 119 (P): CB 30.587 30.587 32.323 -1.736 RESID 120 (V): N 117.709 117.709 120.714 -3.005 RESID 120 (V): HA 4.792 4.792 4.507 0.285 RESID 120 (V): CA 59.893 59.893 61.165 -1.272 RESID 120 (V): CB 36.046 36.046 34.316 1.730 RESID 120 (V): H 7.678 7.678 8.260 -0.582 RESID 121 (L): N 123.961 123.961 126.814 -2.853 RESID 121 (L): HA 4.614 4.614 4.777 -0.163 RESID 121 (L): CA 54.193 54.193 53.848 0.345 RESID 121 (L): CB 46.727 46.727 43.762 2.965 RESID 121 (L): H 8.483 8.483 8.640 -0.157 RESID 122 (R): N 121.964 121.964 124.255 -2.291 RESID 122 (R): HA 3.911 3.911 3.990 -0.079 RESID 122 (R): CA 56.814 56.814 57.081 -0.268 RESID 122 (R): CB 27.992 27.992 28.960 -0.968 RESID 122 (R): H 9.418 9.418 9.202 0.216 RESID 123 (G): N 102.866 102.866 101.858 1.008 RESID 123 (G): CA 45.564 45.564 44.984 0.580 RESID 123 (G): H 8.303 8.303 8.338 -0.035 RESID 124 (Q): N 122.073 122.073 120.803 1.270 RESID 124 (Q): HA 4.998 4.998 4.663 0.335 RESID 124 (Q): CA 52.147 52.147 52.390 -0.243 RESID 124 (Q): CB 30.878 30.878 29.410 1.468 RESID 124 (Q): H 8.005 8.005 7.898 0.107 RESID 125 (P): HA 4.862 4.862 5.258 -0.396 RESID 125 (P): CA 62.867 62.867 62.673 0.194 RESID 125 (P): CB 32.185 32.185 32.454 -0.269 RESID 126 (I): N 116.469 116.469 117.740 -1.271 RESID 126 (I): HA 4.572 4.572 4.475 0.097 RESID 126 (I): CA 59.106 59.106 58.832 0.274 RESID 126 (I): CB 39.955 39.955 41.185 -1.230 RESID 126 (I): H 7.609 7.609 8.109 -0.500 RESID 127 (Y): N 117.550 117.550 119.359 -1.809 RESID 127 (Y): HA 4.856 4.856 4.473 0.383 RESID 127 (Y): CA 56.912 56.912 58.777 -1.865 RESID 127 (Y): CB 41.047 41.047 39.377 1.670 RESID 127 (Y): H 7.580 7.580 7.911 -0.331 RESID 128 (I): N 122.996 122.996 120.154 2.842 RESID 128 (I): HA 4.807 4.807 4.890 -0.083 RESID 128 (I): CA 59.873 59.873 59.676 0.197 RESID 128 (I): CB 40.955 40.955 41.449 -0.494 RESID 128 (I): H 8.358 8.358 8.534 -0.176 RESID 129 (Q): HA 4.633 4.633 4.669 -0.036 RESID 129 (Q): CA 54.028 54.028 54.605 -0.577 RESID 130 (F): N 119.970 119.970 120.221 -0.251 RESID 130 (F): HA 4.729 4.729 4.735 -0.006 RESID 130 (F): CA 60.078 60.078 60.357 -0.279 RESID 130 (F): CB 39.959 39.959 39.358 0.601 RESID 130 (F): H 8.854 8.854 8.906 -0.052 RESID 131 (S): N 116.736 116.736 117.046 -0.310 RESID 131 (S): HA 4.665 4.665 4.770 -0.105 RESID 131 (S): CA 55.140 55.140 57.485 -2.345 RESID 131 (S): H 9.125 9.125 8.548 0.577 RESID 132 (N): N 123.064 123.064 121.849 1.215 RESID 132 (N): HA 4.565 4.565 4.686 -0.121 RESID 132 (N): CB 38.317 38.317 38.962 -0.645 RESID 132 (N): H 8.756 8.756 8.812 -0.056 RESID 133 (H): HA 4.416 4.416 4.601 -0.185 RESID 133 (H): CB 29.742 29.742 30.887 -1.145 RESID 133 (H): H 8.692 8.692 8.130 0.562 RESID 134 (K): N 121.215 121.215 120.640 0.575 RESID 134 (K): HA 4.469 4.469 4.445 0.024 RESID 134 (K): CA 56.623 56.623 57.402 -0.779 RESID 134 (K): CB 33.037 33.037 33.629 -0.592 RESID 134 (K): H 8.768 8.768 8.584 0.184 RESID 135 (E): N 114.817 114.817 114.827 -0.010 RESID 135 (E): HA 4.308 4.308 4.522 -0.214 RESID 135 (E): CA 54.859 54.859 55.156 -0.297 RESID 135 (E): CB 32.466 32.466 32.900 -0.434 RESID 135 (E): H 7.691 7.691 7.939 -0.248 RESID 136 (L): N 122.603 122.603 122.717 -0.114 RESID 136 (L): HA 4.625 4.625 4.325 0.300 RESID 136 (L): CA 53.906 53.906 54.941 -1.035 RESID 136 (L): CB 43.531 43.531 41.777 1.754 RESID 136 (L): H 8.687 8.687 8.667 0.020 RESID 137 (K): N 126.409 126.409 125.360 1.049 RESID 137 (K): HA 4.553 4.553 4.519 0.034 RESID 137 (K): CB 33.109 33.109 34.995 -1.887 RESID 137 (K): H 9.159 9.159 8.321 0.838 RESID 138 (T): HA 4.788 4.788 4.965 -0.177 RESID 138 (T): CA 60.386 60.386 61.500 -1.114 RESID 138 (T): CB 70.443 70.443 71.139 -0.696 RESID 138 (T): H 8.675 8.675 8.311 0.364 RESID 139 (D): N 122.044 122.044 120.161 1.883 RESID 139 (D): HA 4.670 4.670 4.799 -0.129 RESID 139 (D): CA 54.715 54.715 53.682 1.033 RESID 139 (D): CB 41.346 41.346 42.478 -1.132 RESID 139 (D): H 8.405 8.405 8.622 -0.217 RESID 140 (S): N 114.360 114.360 116.164 -1.804 RESID 140 (S): HA 4.489 4.489 4.131 0.358 RESID 140 (S): CA 58.300 58.300 60.049 -1.749 RESID 140 (S): CB 63.512 63.512 62.701 0.811 RESID 140 (S): H 8.279 8.279 8.544 -0.265 RESID 141 (S): N 115.696 115.696 117.746 -2.050 RESID 141 (S): HA 4.500 4.500 4.640 -0.140 RESID 141 (S): CA 58.710 58.710 56.240 2.470 RESID 141 (S): CB 63.828 63.828 64.123 -0.295 RESID 141 (S): H 8.106 8.106 7.860 0.246 RESID 142 (P): HA 4.543 4.543 4.542 0.001 RESID 142 (P): CA 64.847 64.847 63.385 1.462 RESID 142 (P): CB 32.064 32.064 31.970 0.094 RESID 143 (N): N 116.422 116.422 119.401 -2.979 RESID 143 (N): HA 4.681 4.681 4.466 0.215 RESID 143 (N): CA 54.616 54.616 55.478 -0.862 RESID 143 (N): CB 38.645 38.645 37.682 0.963 RESID 143 (N): H 8.381 8.381 8.132 0.249 RESID 144 (Q): N 121.280 121.280 120.778 0.502 RESID 144 (Q): HA 4.402 4.402 4.133 0.269 RESID 144 (Q): CA 57.559 57.559 57.999 -0.440 RESID 144 (Q): CB 28.900 28.900 28.004 0.896 RESID 144 (Q): H 8.129 8.129 7.832 0.297 RESID 145 (A): N 123.393 123.393 122.176 1.217 RESID 145 (A): HA 4.277 4.277 4.174 0.103 RESID 145 (A): CA 55.183 55.183 54.776 0.407 RESID 145 (A): CB 18.350 18.350 18.394 -0.044 RESID 145 (A): H 8.333 8.333 7.995 0.338 RESID 146 (R): N 118.694 118.694 118.708 -0.014 RESID 146 (R): HA 4.246 4.246 4.277 -0.031 RESID 146 (R): CA 58.458 58.458 57.500 0.958 RESID 146 (R): CB 30.577 30.577 30.196 0.381 RESID 146 (R): H 8.039 8.039 7.601 0.438 RESID 147 (A): N 123.975 123.975 122.436 1.539 RESID 147 (A): HA 4.115 4.115 4.156 -0.041 RESID 147 (A): CA 55.076 55.076 54.977 0.099 RESID 147 (A): CB 18.646 18.646 18.314 0.332 RESID 147 (A): H 7.927 7.927 7.535 0.392 RESID 148 (Q): N 117.223 117.223 118.079 -0.856 RESID 148 (Q): HA 4.150 4.150 4.068 0.082 RESID 148 (Q): CA 58.152 58.152 58.511 -0.359 RESID 148 (Q): CB 28.690 28.690 28.764 -0.074 RESID 148 (Q): H 8.468 8.468 8.437 0.031 RESID 149 (A): N 122.546 122.546 121.236 1.310 RESID 149 (A): HA 4.261 4.261 4.163 0.098 RESID 149 (A): CA 54.230 54.230 54.281 -0.051 RESID 149 (A): CB 18.509 18.509 18.369 0.140 RESID 149 (A): H 8.126 8.126 7.444 0.682 RESID 150 (A): N 122.015 122.015 120.546 1.469 RESID 150 (A): HA 4.273 4.273 4.073 0.200 RESID 150 (A): CA 54.206 54.206 54.281 -0.075 RESID 150 (A): CB 18.731 18.731 18.637 0.094 RESID 150 (A): H 7.871 7.871 7.556 0.315 RESID 151 (L): N 119.651 119.651 116.920 2.731 RESID 151 (L): HA 4.164 4.164 4.018 0.146 RESID 151 (L): CA 57.144 57.144 56.483 0.662 RESID 151 (L): CB 42.148 42.148 41.946 0.202 RESID 151 (L): H 8.117 8.117 7.342 0.775 RESID 152 (Q): N 118.911 118.911 114.906 4.005 RESID 152 (Q): HA 4.237 4.237 4.135 0.102 RESID 152 (Q): CA 57.487 57.487 57.565 -0.077 RESID 152 (Q): CB 28.802 28.802 28.926 -0.124 RESID 152 (Q): H 8.149 8.149 7.575 0.574 RESID 153 (A): N 122.168 122.168 120.765 1.403 RESID 153 (A): HA 4.295 4.295 4.263 0.032 RESID 153 (A): CA 53.784 53.784 54.143 -0.359 RESID 153 (A): CB 18.635 18.635 18.938 -0.303 RESID 153 (A): H 7.879 7.879 7.477 0.402 RESID 154 (V): N 115.440 115.440 111.797 3.643 RESID 154 (V): HA 4.172 4.172 4.166 0.006 RESID 154 (V): CA 63.139 63.139 62.837 0.302 RESID 154 (V): CB 32.383 32.383 32.026 0.357 RESID 154 (V): H 7.651 7.651 7.138 0.513 RESID 155 (N): N 120.174 120.174 117.563 2.611 RESID 155 (N): HA 4.827 4.827 4.920 -0.093 RESID 155 (N): CA 53.906 53.906 53.476 0.430 RESID 155 (N): CB 39.085 39.085 39.369 -0.284 RESID 155 (N): H 8.178 8.178 7.750 0.428 RESID 156 (S): N 116.109 116.109 115.007 1.102 RESID 156 (S): HA 4.422 4.422 4.683 -0.261 RESID 156 (S): CA 59.160 59.160 57.643 1.517 RESID 156 (S): CB 63.767 63.767 65.840 -2.073 RESID 156 (S): H 8.276 8.276 7.619 0.657 RESID 157 (V): N 121.074 121.074 123.056 -1.982 RESID 157 (V): HA 4.185 4.185 4.112 0.073 RESID 157 (V): CA 62.718 62.718 62.607 0.111 RESID 157 (V): CB 32.638 32.638 32.725 -0.087 RESID 157 (V): H 7.964 7.964 8.140 -0.176 RESID 158 (Q): N 123.454 123.454 123.643 -0.189 RESID 158 (Q): HA 4.414 4.414 4.113 0.301 RESID 158 (Q): CA 56.029 56.029 56.459 -0.430 RESID 158 (Q): CB 29.540 29.540 28.836 0.704 RESID 158 (Q): H 8.363 8.363 8.470 -0.107 RESID 159 (S): N 117.041 117.041 114.470 2.571 RESID 159 (S): HA 4.524 4.524 4.244 0.280 RESID 159 (S): CA 58.714 58.714 58.109 0.605 RESID 159 (S): CB 63.767 63.767 63.397 0.370 RESID 159 (S): H 8.308 8.308 7.772 0.536 RESID 160 (G): N 110.469 110.469 108.506 1.963 RESID 160 (G): CA 45.520 45.520 45.118 0.402 RESID 160 (G): H 8.375 8.375 8.563 -0.188 RESID 161 (N): N 118.524 118.524 118.823 -0.299 RESID 161 (N): HA 4.709 4.709 4.740 -0.031 RESID 161 (N): CB 39.077 39.077 38.885 0.192 RESID 161 (N): H 8.295 8.295 8.114 0.181 RESID 162 (L): HA 4.395 4.395 4.289 0.106 RESID 162 (L): CA 55.363 55.363 54.693 0.670 RESID 162 (L): CB 42.458 42.458 42.157 0.300 RESID 162 (L): H 8.192 8.192 8.147 0.045 N HA C CA CB H RESID 44 (S): ----- -0.127 ----- 1.935 -0.603 ----- RESID 45 (K): 0.701 -0.173 ----- -0.416 1.067 -0.330 RESID 46 (K): 1.486 0.202 ----- -0.461 1.811 0.140 RESID 47 (F): 3.409 0.487 ----- -2.092 0.699 0.497 RESID 48 (K): 6.259 -0.169 ----- 2.219 -2.085 1.012 RESID 49 (G): 1.658 ----- ----- 0.197 ----- -0.384 RESID 50 (D): 1.060 -0.491 ----- 2.656 -2.759 0.310 RESID 51 (S): 1.690 -0.000 ----- -1.214 0.158 -0.126 RESID 52 (R): 4.295 0.101 ----- ----- 0.871 -0.140 RESID 53 (S): 3.611 -0.176 ----- 1.672 -1.645 0.613 RESID 54 (A): 4.719 -0.421 ----- 1.553 -1.315 0.403 RESID 55 (G): 1.154 ----- ----- -0.177 ----- -0.489 RESID 56 (V): 4.309 0.487 ----- -0.420 1.415 0.774 RESID 57 (P): ----- -0.014 ----- 0.915 0.358 ----- RESID 58 (S): -0.002 0.367 ----- -2.139 1.507 -0.910 RESID 59 (R): -5.138 -0.144 ----- 2.001 1.391 0.002 RESID 60 (V): -0.085 -0.285 ----- 0.788 -2.501 1.413 RESID 61 (I): 3.086 -0.032 ----- -0.969 -1.954 0.263 RESID 62 (H): 3.782 -0.297 ----- ----- 0.737 0.095 RESID 63 (I): 4.536 0.144 ----- 0.079 -1.064 0.670 RESID 64 (R): -0.904 -0.068 ----- -0.544 -0.298 -0.072 RESID 65 (K): -4.221 -0.055 ----- -0.549 -1.178 0.132 RESID 66 (L): -5.859 -0.080 ----- -0.939 -0.852 0.185 RESID 67 (P): ----- 0.017 ----- -0.067 ----- ----- RESID 68 (I): 3.418 -0.114 ----- 0.661 -0.432 -0.082 RESID 69 (D): -2.731 0.138 ----- -0.921 -0.577 0.055 RESID 70 (V): -3.736 -0.020 ----- -0.400 -0.846 -0.530 RESID 71 (T): -4.448 0.285 ----- -1.002 1.966 -0.099 RESID 72 (E): 2.018 -0.270 ----- 2.342 -0.129 0.858 RESID 73 (G): -2.812 ----- ----- 0.680 ----- 0.833 RESID 74 (E): -0.741 -0.165 ----- 0.545 1.736 -0.144 RESID 75 (V): -0.071 -0.214 ----- 0.913 -0.056 0.106 RESID 76 (I): 0.667 -0.251 ----- 2.103 0.311 1.092 RESID 77 (S): -3.137 -0.194 ----- 0.620 -0.096 -0.208 RESID 78 (L): 2.406 -0.399 ----- 0.323 1.083 -0.064 RESID 79 (G): -4.500 ----- ----- 0.274 ----- 0.055 RESID 80 (L): -4.086 -0.162 ----- 0.080 -0.198 -0.364 RESID 81 (P): ----- -0.004 ----- -0.166 -0.090 ----- RESID 82 (F): -4.309 -0.174 ----- 0.176 0.682 0.554 RESID 83 (G): 1.303 ----- ----- 1.075 ----- 0.057 RESID 84 (K): -2.560 0.201 ----- -0.788 1.198 -0.953 RESID 85 (V): -1.121 0.129 ----- -0.414 -1.173 -0.337 RESID 86 (T): -3.347 -0.247 ----- 1.935 -0.665 0.057 RESID 87 (N): -0.645 -0.206 ----- -0.205 -1.000 0.059 RESID 88 (L): -0.085 0.008 ----- -0.244 0.654 0.040 RESID 89 (L): 0.730 -0.068 ----- 0.177 -0.975 -0.295 RESID 90 (M): 4.679 -0.040 ----- 0.148 -2.547 1.079 RESID 91 (L): 0.994 0.153 ----- -0.849 0.673 -0.200 RESID 92 (K): 2.436 0.112 ----- 1.437 -0.094 0.774 RESID 93 (G): -1.868 ----- ----- 1.099 ----- 0.374 RESID 94 (K): -4.742 -0.104 ----- 0.043 -1.596 -0.781 RESID 95 (N): -6.777 -0.363 ----- 0.840 -0.869 -0.840 RESID 96 (Q): -4.101 0.184 ----- ----- 1.552 -0.426 RESID 97 (A): -1.591 0.281 ----- 0.437 1.606 0.459 RESID 98 (F): -0.875 0.142 ----- -1.105 -0.615 0.004 RESID 99 (I): 4.087 -0.201 ----- 0.168 -0.296 -0.114 RESID 100 (E): 4.545 -0.172 ----- 0.293 0.054 -0.163 RESID 101 (M): -0.455 0.704 ----- -0.953 -0.179 -0.147 RESID 102 (N): -3.540 -0.180 ----- 1.499 -1.858 0.373 RESID 103 (T): -5.813 0.250 ----- -1.009 0.732 -0.264 RESID 104 (E): -1.614 -0.004 ----- -0.006 -0.181 0.254 RESID 105 (E): 2.187 0.047 ----- 1.337 0.171 0.070 RESID 106 (A): 0.892 -0.206 ----- 0.354 1.284 0.226 RESID 107 (A): -2.303 -0.029 ----- 0.838 0.762 -0.460 RESID 108 (N): -0.197 -0.059 ----- ----- 1.339 0.385 RESID 109 (T): 0.056 -0.142 ----- 0.654 0.089 0.392 RESID 110 (M): 0.552 -0.719 ----- -0.309 0.548 -0.014 RESID 111 (V): 0.491 -0.189 ----- 0.846 0.379 0.596 RESID 112 (N): 0.538 -0.059 ----- 1.043 -0.319 0.615 RESID 113 (Y): 4.112 -0.246 ----- 1.003 -0.902 0.826 RESID 114 (Y): -0.976 0.528 ----- 0.273 -0.097 -0.208 RESID 115 (T): 0.863 0.146 ----- 1.095 0.515 -0.466 RESID 116 (S): 1.691 -0.047 ----- 1.888 -0.016 -0.322 RESID 117 (V): 4.189 -0.286 ----- 1.010 -2.133 0.404 RESID 118 (T): 1.656 -0.132 ----- 1.724 1.574 -0.228 RESID 119 (P): ----- 0.049 ----- -0.141 -1.736 ----- RESID 120 (V): -3.005 0.285 ----- -1.272 1.730 -0.582 RESID 121 (L): -2.853 -0.163 ----- 0.345 2.965 -0.157 RESID 122 (R): -2.291 -0.079 ----- -0.268 -0.968 0.216 RESID 123 (G): 1.008 ----- ----- 0.580 ----- -0.035 RESID 124 (Q): 1.270 0.335 ----- -0.243 1.468 0.107 RESID 125 (P): ----- -0.396 ----- 0.194 -0.269 ----- RESID 126 (I): -1.271 0.097 ----- 0.274 -1.230 -0.500 RESID 127 (Y): -1.809 0.383 ----- -1.865 1.670 -0.331 RESID 128 (I): 2.842 -0.083 ----- 0.197 -0.494 -0.176 RESID 129 (Q): ----- -0.036 ----- -0.577 ----- ----- RESID 130 (F): -0.251 -0.006 ----- -0.279 0.601 -0.052 RESID 131 (S): -0.310 -0.105 ----- -2.345 ----- 0.577 RESID 132 (N): 1.215 -0.121 ----- ----- -0.645 -0.056 RESID 133 (H): ----- -0.185 ----- ----- -1.145 0.562 RESID 134 (K): 0.575 0.024 ----- -0.779 -0.592 0.184 RESID 135 (E): -0.010 -0.214 ----- -0.297 -0.434 -0.248 RESID 136 (L): -0.114 0.300 ----- -1.035 1.754 0.020 RESID 137 (K): 1.049 0.034 ----- ----- -1.887 0.838 RESID 138 (T): ----- -0.177 ----- -1.114 -0.696 0.364 RESID 139 (D): 1.883 -0.129 ----- 1.033 -1.132 -0.217 RESID 140 (S): -1.804 0.358 ----- -1.749 0.811 -0.265 RESID 141 (S): -2.050 -0.140 ----- 2.470 -0.295 0.246 RESID 142 (P): ----- 0.001 ----- 1.462 0.094 ----- RESID 143 (N): -2.979 0.215 ----- -0.862 0.963 0.249 RESID 144 (Q): 0.502 0.269 ----- -0.440 0.896 0.297 RESID 145 (A): 1.217 0.103 ----- 0.407 -0.044 0.338 RESID 146 (R): -0.014 -0.031 ----- 0.958 0.381 0.438 RESID 147 (A): 1.539 -0.041 ----- 0.099 0.332 0.392 RESID 148 (Q): -0.856 0.082 ----- -0.359 -0.074 0.031 RESID 149 (A): 1.310 0.098 ----- -0.051 0.140 0.682 RESID 150 (A): 1.469 0.200 ----- -0.075 0.094 0.315 RESID 151 (L): 2.731 0.146 ----- 0.662 0.202 0.775 RESID 152 (Q): 4.005 0.102 ----- -0.077 -0.124 0.574 RESID 153 (A): 1.403 0.032 ----- -0.359 -0.303 0.402 RESID 154 (V): 3.643 0.006 ----- 0.302 0.357 0.513 RESID 155 (N): 2.611 -0.093 ----- 0.430 -0.284 0.428 RESID 156 (S): 1.102 -0.261 ----- 1.517 -2.073 0.657 RESID 157 (V): -1.982 0.073 ----- 0.111 -0.087 -0.176 RESID 158 (Q): -0.189 0.301 ----- -0.430 0.704 -0.107 RESID 159 (S): 2.571 0.280 ----- 0.605 0.370 0.536 RESID 160 (G): 1.963 ----- ----- 0.402 ----- -0.188 RESID 161 (N): -0.299 -0.031 ----- ----- 0.192 0.181 RESID 162 (L): ----- 0.106 ----- 0.670 0.300 0.045 DATA CS_STAT_INFO N RMS: 2.733 ppm Count: 109 Average Difference: -0.157 +/- 2.741 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 128 Average Difference: -0.012 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.036 ppm Count: 111 Average Difference: -0.213 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 1.103 ppm Count: 109 Average Difference: 0.035 +/- 1.107 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 112 Average Difference: -0.130 +/- 0.448 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 43 (D): N 121.087 121.087 115.734 5.353 RESID 43 (D): HA 4.685 4.685 4.711 -0.026 RESID 43 (D): CB 41.399 41.399 40.767 0.632 RESID 43 (D): H 8.570 8.570 8.128 0.442 RESID 44 (S): HA 4.431 4.431 4.374 0.057 RESID 44 (S): CA 59.142 59.142 58.926 0.216 RESID 44 (S): CB 63.641 63.641 63.227 0.414 RESID 45 (K): N 122.562 122.562 122.456 0.106 RESID 45 (K): HA 4.300 4.300 4.379 -0.079 RESID 45 (K): CA 56.486 56.486 56.330 0.156 RESID 45 (K): CB 33.111 33.111 32.839 0.272 RESID 45 (K): H 8.244 8.244 7.821 0.423 RESID 46 (K): N 121.127 121.127 120.243 0.884 RESID 46 (K): HA 4.306 4.306 4.275 0.031 RESID 46 (K): CA 56.900 56.900 57.657 -0.757 RESID 46 (K): CB 33.124 33.124 32.325 0.799 RESID 46 (K): H 8.047 8.047 8.800 -0.753 RESID 47 (F): N 120.886 120.886 119.226 1.660 RESID 47 (F): HA 4.654 4.654 4.313 0.341 RESID 47 (F): CA 57.787 57.787 59.670 -1.883 RESID 47 (F): CB 39.565 39.565 38.155 1.410 RESID 47 (F): H 8.164 8.164 8.165 -0.001 RESID 48 (K): N 123.526 123.526 116.182 7.344 RESID 48 (K): HA 4.342 4.342 4.490 -0.148 RESID 48 (K): CA 56.796 56.796 54.927 1.869 RESID 48 (K): CB 32.662 32.662 35.041 -2.378 RESID 48 (K): H 8.210 8.210 7.284 0.926 RESID 49 (G): N 109.273 109.273 109.713 -0.440 RESID 49 (G): CA 45.490 45.490 44.705 0.785 RESID 49 (G): H 7.874 7.874 8.482 -0.608 RESID 50 (D): N 120.470 120.470 122.376 -1.906 RESID 50 (D): HA 4.692 4.692 4.688 0.004 RESID 50 (D): CA 54.661 54.661 54.108 0.553 RESID 50 (D): CB 41.523 41.523 41.455 0.068 RESID 50 (D): H 8.232 8.232 8.448 -0.216 RESID 51 (S): N 116.640 116.640 116.514 0.126 RESID 51 (S): HA 4.469 4.469 4.173 0.296 RESID 51 (S): CA 58.951 58.951 60.365 -1.414 RESID 51 (S): CB 63.803 63.803 63.371 0.432 RESID 51 (S): H 8.352 8.352 8.625 -0.273 RESID 52 (R): N 122.697 122.697 119.130 3.567 RESID 52 (R): HA 4.484 4.484 4.282 0.202 RESID 52 (R): CB 30.781 30.781 29.727 1.054 RESID 52 (R): H 8.365 8.365 8.009 0.356 RESID 53 (S): N 116.356 116.356 115.199 1.157 RESID 53 (S): HA 4.514 4.514 4.404 0.110 RESID 53 (S): CA 58.530 58.530 57.099 1.431 RESID 53 (S): CB 63.965 63.965 64.158 -0.193 RESID 53 (S): H 8.223 8.223 7.539 0.684 RESID 54 (A): N 125.938 125.938 125.927 0.011 RESID 54 (A): HA 4.446 4.446 4.464 -0.018 RESID 54 (A): CA 52.866 52.866 52.462 0.404 RESID 54 (A): CB 19.507 19.507 19.276 0.231 RESID 54 (A): H 8.299 8.299 8.323 -0.024 RESID 55 (G): N 107.428 107.428 106.116 1.312 RESID 55 (G): CA 45.222 45.222 43.813 1.409 RESID 55 (G): H 8.288 8.288 7.367 0.921 RESID 56 (V): N 120.989 120.989 119.615 1.374 RESID 56 (V): HA 4.325 4.325 4.304 0.021 RESID 56 (V): CA 59.819 59.819 58.651 1.169 RESID 56 (V): CB 32.706 32.706 35.289 -2.583 RESID 56 (V): H 7.907 7.907 8.088 -0.181 RESID 57 (P): HA 4.532 4.532 4.701 -0.169 RESID 57 (P): CA 64.641 64.641 63.523 1.118 RESID 57 (P): CB 32.303 32.303 32.342 -0.039 RESID 58 (S): N 114.115 114.115 112.430 1.685 RESID 58 (S): HA 4.627 4.627 4.591 0.036 RESID 58 (S): CA 55.867 55.867 56.924 -1.057 RESID 58 (S): CB 65.207 65.207 65.094 0.113 RESID 58 (S): H 6.755 6.755 7.564 -0.809 RESID 59 (R): N 119.824 119.824 120.317 -0.493 RESID 59 (R): HA 4.302 4.302 4.707 -0.405 RESID 59 (R): CA 57.805 57.805 55.549 2.256 RESID 59 (R): CB 31.074 31.074 30.067 1.007 RESID 59 (R): H 8.697 8.697 8.651 0.046 RESID 60 (V): N 119.347 119.347 119.890 -0.543 RESID 60 (V): HA 4.869 4.869 5.127 -0.258 RESID 60 (V): CA 61.650 61.650 60.576 1.074 RESID 60 (V): CB 32.124 32.124 33.886 -1.762 RESID 60 (V): H 8.803 8.803 7.439 1.364 RESID 61 (I): N 129.046 129.046 125.972 3.074 RESID 61 (I): HA 4.588 4.588 4.527 0.061 RESID 61 (I): CA 59.142 59.142 60.027 -0.885 RESID 61 (I): CB 40.346 40.346 42.363 -2.017 RESID 61 (I): H 9.495 9.495 9.257 0.238 RESID 62 (H): N 128.103 128.103 124.041 4.062 RESID 62 (H): HA 5.024 5.024 5.202 -0.178 RESID 62 (H): CB 34.318 34.318 33.779 0.539 RESID 62 (H): H 9.304 9.304 9.292 0.012 RESID 63 (I): N 127.360 127.360 121.292 6.068 RESID 63 (I): HA 4.783 4.783 4.154 0.629 RESID 63 (I): CA 59.605 59.605 58.771 0.834 RESID 63 (I): CB 40.247 40.247 39.705 0.542 RESID 63 (I): H 8.587 8.587 7.983 0.604 RESID 64 (R): N 122.183 122.183 125.827 -3.644 RESID 64 (R): HA 4.866 4.866 4.550 0.316 RESID 64 (R): CA 53.976 53.976 54.794 -0.818 RESID 64 (R): CB 34.097 34.097 32.879 1.218 RESID 64 (R): H 8.607 8.607 8.086 0.521 RESID 65 (K): N 114.245 114.245 119.380 -5.135 RESID 65 (K): HA 3.837 3.837 3.886 -0.049 RESID 65 (K): CA 56.689 56.689 57.516 -0.827 RESID 65 (K): CB 29.283 29.283 30.576 -1.293 RESID 65 (K): H 8.468 8.468 8.267 0.201 RESID 66 (L): N 115.973 115.973 121.544 -5.571 RESID 66 (L): HA 4.104 4.104 4.174 -0.070 RESID 66 (L): CA 53.570 53.570 54.349 -0.779 RESID 66 (L): CB 41.907 41.907 42.922 -1.014 RESID 66 (L): H 7.784 7.784 7.321 0.463 RESID 67 (P): HA 4.517 4.517 4.445 0.072 RESID 67 (P): CA 62.355 62.355 62.850 -0.495 RESID 68 (I): N 121.007 121.007 119.711 1.296 RESID 68 (I): HA 3.922 3.922 4.135 -0.213 RESID 68 (I): CA 63.187 63.187 62.753 0.434 RESID 68 (I): CB 38.439 38.439 38.993 -0.554 RESID 68 (I): H 8.387 8.387 8.021 0.366 RESID 69 (D): N 117.859 117.859 118.561 -0.702 RESID 69 (D): HA 4.578 4.578 4.513 0.065 RESID 69 (D): CA 53.588 53.588 54.700 -1.112 RESID 69 (D): CB 39.613 39.613 40.401 -0.788 RESID 69 (D): H 8.363 8.363 8.247 0.116 RESID 70 (V): N 117.787 117.787 119.872 -2.085 RESID 70 (V): HA 4.051 4.051 4.024 0.027 RESID 70 (V): CA 62.118 62.118 62.482 -0.364 RESID 70 (V): CB 32.002 32.002 33.242 -1.240 RESID 70 (V): H 7.002 7.002 7.388 -0.386 RESID 71 (T): N 115.673 115.673 116.272 -0.599 RESID 71 (T): HA 4.700 4.700 4.437 0.263 RESID 71 (T): CA 60.279 60.279 60.956 -0.677 RESID 71 (T): CB 72.639 72.639 70.531 2.108 RESID 71 (T): H 8.138 8.138 7.946 0.192 RESID 72 (E): N 121.506 121.506 121.540 -0.034 RESID 72 (E): HA 3.951 3.951 4.356 -0.405 RESID 72 (E): CA 61.505 61.505 58.275 3.230 RESID 72 (E): CB 29.110 29.110 29.042 0.068 RESID 72 (E): H 9.653 9.653 8.901 0.752 RESID 73 (G): N 104.499 104.499 107.611 -3.112 RESID 73 (G): CA 47.190 47.190 45.944 1.246 RESID 73 (G): H 8.802 8.802 7.848 0.954 RESID 74 (E): N 121.341 121.341 121.796 -0.455 RESID 74 (E): HA 4.021 4.021 4.188 -0.167 RESID 74 (E): CA 59.269 59.269 58.704 0.565 RESID 74 (E): CB 30.860 30.860 29.316 1.544 RESID 74 (E): H 7.631 7.631 7.716 -0.085 RESID 75 (V): N 119.029 119.029 119.388 -0.359 RESID 75 (V): HA 3.503 3.503 3.743 -0.240 RESID 75 (V): CA 66.940 66.940 65.088 1.852 RESID 75 (V): CB 31.332 31.332 31.823 -0.491 RESID 75 (V): H 7.454 7.454 7.311 0.143 RESID 76 (I): N 118.098 118.098 116.468 1.630 RESID 76 (I): HA 3.591 3.591 3.845 -0.254 RESID 76 (I): CA 66.091 66.091 63.757 2.334 RESID 76 (I): CB 38.465 38.465 37.948 0.517 RESID 76 (I): H 8.381 8.381 7.518 0.863 RESID 77 (S): N 113.730 113.730 117.117 -3.387 RESID 77 (S): HA 4.101 4.101 4.300 -0.199 RESID 77 (S): CA 62.431 62.431 61.693 0.738 RESID 77 (S): CB 63.006 63.006 63.089 -0.083 RESID 77 (S): H 7.890 7.890 7.827 0.063 RESID 78 (L): N 119.724 119.724 117.197 2.527 RESID 78 (L): HA 4.342 4.342 4.668 -0.326 RESID 78 (L): CA 56.973 56.973 55.986 0.987 RESID 78 (L): CB 42.811 42.811 40.835 1.976 RESID 78 (L): H 7.518 7.518 7.717 -0.199 RESID 79 (G): N 102.110 102.110 106.008 -3.898 RESID 79 (G): CA 46.081 46.081 45.803 0.278 RESID 79 (G): H 7.949 7.949 7.974 -0.025 RESID 80 (L): N 119.851 119.851 123.541 -3.690 RESID 80 (L): HA 4.661 4.661 4.881 -0.220 RESID 80 (L): CA 57.847 57.847 57.315 0.532 RESID 80 (L): CB 40.388 40.388 40.741 -0.353 RESID 80 (L): H 7.163 7.163 7.486 -0.323 RESID 81 (P): HA 4.127 4.127 4.146 -0.019 RESID 81 (P): CA 64.817 64.817 65.318 -0.501 RESID 81 (P): CB 30.745 30.745 30.835 -0.090 RESID 82 (F): N 112.312 112.312 116.576 -4.264 RESID 82 (F): HA 4.491 4.491 4.670 -0.179 RESID 82 (F): CA 58.225 58.225 57.540 0.685 RESID 82 (F): CB 40.814 40.814 39.592 1.222 RESID 82 (F): H 7.780 7.780 7.610 0.170 RESID 83 (G): N 106.373 106.373 104.918 1.455 RESID 83 (G): CA 45.626 45.626 44.484 1.142 RESID 83 (G): H 7.619 7.619 7.523 0.096 RESID 84 (K): N 118.665 118.665 120.939 -2.274 RESID 84 (K): HA 4.495 4.495 4.312 0.183 RESID 84 (K): CA 55.108 55.108 56.159 -1.051 RESID 84 (K): CB 34.061 34.061 32.961 1.100 RESID 84 (K): H 7.477 7.477 8.461 -0.984 RESID 85 (V): N 126.117 126.117 127.842 -1.725 RESID 85 (V): HA 4.669 4.669 4.481 0.188 RESID 85 (V): CA 61.950 61.950 62.824 -0.874 RESID 85 (V): CB 32.297 32.297 33.139 -0.842 RESID 85 (V): H 8.229 8.229 8.620 -0.391 RESID 86 (T): N 119.090 119.090 122.351 -3.261 RESID 86 (T): HA 4.322 4.322 4.515 -0.193 RESID 86 (T): CA 62.949 62.949 60.956 1.993 RESID 86 (T): CB 68.640 68.640 69.112 -0.472 RESID 86 (T): H 9.217 9.217 9.030 0.187 RESID 87 (N): N 117.616 117.616 119.489 -1.873 RESID 87 (N): HA 4.837 4.837 5.036 -0.199 RESID 87 (N): CA 52.570 52.570 52.880 -0.310 RESID 87 (N): CB 41.273 41.273 42.666 -1.393 RESID 87 (N): H 7.933 7.933 7.905 0.028 RESID 88 (L): N 121.922 121.922 122.249 -0.327 RESID 88 (L): HA 4.994 4.994 5.080 -0.086 RESID 88 (L): CA 54.684 54.684 54.310 0.374 RESID 88 (L): CB 46.206 46.206 44.935 1.271 RESID 88 (L): H 8.571 8.571 8.447 0.124 RESID 89 (L): N 125.206 125.206 125.257 -0.051 RESID 89 (L): HA 4.831 4.831 4.882 -0.051 RESID 89 (L): CA 54.525 54.525 54.211 0.314 RESID 89 (L): CB 45.934 45.934 46.786 -0.852 RESID 89 (L): H 8.868 8.868 9.120 -0.252 RESID 90 (M): N 126.444 126.444 122.710 3.734 RESID 90 (M): HA 4.774 4.774 4.732 0.042 RESID 90 (M): CA 54.733 54.733 54.227 0.506 RESID 90 (M): CB 33.348 33.348 35.346 -1.998 RESID 90 (M): H 9.340 9.340 8.496 0.844 RESID 91 (L): N 126.055 126.055 125.034 1.021 RESID 91 (L): HA 4.759 4.759 4.541 0.218 RESID 91 (L): CA 52.898 52.898 54.303 -1.405 RESID 91 (L): CB 40.799 40.799 43.135 -2.336 RESID 91 (L): H 8.395 8.395 8.521 -0.126 RESID 92 (K): N 124.396 124.396 123.922 0.474 RESID 92 (K): HA 4.109 4.109 4.485 -0.376 RESID 92 (K): CA 59.587 59.587 55.631 3.956 RESID 92 (K): CB 32.239 32.239 33.932 -1.693 RESID 92 (K): H 8.366 8.366 8.429 -0.063 RESID 93 (G): N 108.853 108.853 109.579 -0.726 RESID 93 (G): CA 45.968 45.968 45.641 0.327 RESID 93 (G): H 8.939 8.939 8.625 0.314 RESID 94 (K): N 115.629 115.629 119.256 -3.627 RESID 94 (K): HA 4.499 4.499 4.516 -0.017 RESID 94 (K): CA 54.376 54.376 54.436 -0.060 RESID 94 (K): CB 33.466 33.466 34.523 -1.057 RESID 94 (K): H 7.354 7.354 7.749 -0.395 RESID 95 (N): N 115.799 115.799 123.056 -7.257 RESID 95 (N): HA 4.482 4.482 4.776 -0.294 RESID 95 (N): CA 54.504 54.504 53.810 0.694 RESID 95 (N): CB 37.098 37.098 37.827 -0.729 RESID 95 (N): H 8.106 8.106 8.902 -0.796 RESID 96 (Q): N 113.336 113.336 121.082 -7.746 RESID 96 (Q): HA 5.210 5.210 5.112 0.098 RESID 96 (Q): CB 35.874 35.874 33.470 2.404 RESID 96 (Q): H 7.354 7.354 7.905 -0.551 RESID 97 (A): N 119.398 119.398 123.327 -3.929 RESID 97 (A): HA 4.925 4.925 4.807 0.118 RESID 97 (A): CA 51.566 51.566 50.986 0.580 RESID 97 (A): CB 24.215 24.215 22.632 1.583 RESID 97 (A): H 8.647 8.647 8.014 0.633 RESID 98 (F): N 116.037 116.037 116.251 -0.214 RESID 98 (F): HA 5.837 5.837 5.692 0.145 RESID 98 (F): CA 55.795 55.795 57.208 -1.413 RESID 98 (F): CB 43.495 43.495 44.172 -0.677 RESID 98 (F): H 9.084 9.084 9.034 0.050 RESID 99 (I): N 118.305 118.305 114.259 4.046 RESID 99 (I): HA 4.764 4.764 5.001 -0.237 RESID 99 (I): CA 60.096 60.096 59.929 0.167 RESID 99 (I): CB 42.405 42.405 42.762 -0.357 RESID 99 (I): H 9.122 9.122 9.253 -0.131 RESID 100 (E): N 127.259 127.259 121.961 5.298 RESID 100 (E): HA 5.036 5.036 5.258 -0.222 RESID 100 (E): CA 54.651 54.651 54.356 0.295 RESID 100 (E): CB 33.823 33.823 34.020 -0.197 RESID 100 (E): H 8.492 8.492 8.682 -0.190 RESID 101 (M): N 123.186 123.186 122.889 0.297 RESID 101 (M): HA 5.744 5.744 5.069 0.675 RESID 101 (M): CA 52.032 52.032 52.947 -0.915 RESID 101 (M): CB 32.623 32.623 32.861 -0.238 RESID 101 (M): H 8.879 8.879 8.908 -0.029 RESID 102 (N): N 116.695 116.695 120.851 -4.156 RESID 102 (N): HA 4.392 4.392 4.629 -0.237 RESID 102 (N): CA 56.592 56.592 55.278 1.314 RESID 102 (N): CB 37.748 37.748 39.606 -1.858 RESID 102 (N): H 9.131 9.131 8.827 0.304 RESID 103 (T): N 104.623 104.623 111.433 -6.810 RESID 103 (T): HA 4.817 4.817 4.566 0.251 RESID 103 (T): CA 58.908 58.908 60.431 -1.523 RESID 103 (T): CB 72.994 72.994 72.183 0.811 RESID 103 (T): H 7.326 7.326 7.627 -0.301 RESID 104 (E): N 122.574 122.574 124.154 -1.580 RESID 104 (E): HA 3.933 3.933 4.076 -0.143 RESID 104 (E): CA 60.193 60.193 59.934 0.259 RESID 104 (E): CB 29.434 29.434 29.609 -0.175 RESID 104 (E): H 9.370 9.370 9.150 0.220 RESID 105 (E): N 120.124 120.124 118.078 2.046 RESID 105 (E): HA 4.203 4.203 4.173 0.030 RESID 105 (E): CA 60.277 60.277 58.976 1.301 RESID 105 (E): CB 29.233 29.233 29.073 0.160 RESID 105 (E): H 8.726 8.726 8.677 0.049 RESID 106 (A): N 124.279 124.279 123.431 0.848 RESID 106 (A): HA 4.282 4.282 4.526 -0.244 RESID 106 (A): CA 55.261 55.261 54.885 0.377 RESID 106 (A): CB 19.789 19.789 18.501 1.288 RESID 106 (A): H 8.367 8.367 8.044 0.323 RESID 107 (A): N 118.758 118.758 121.096 -2.338 RESID 107 (A): HA 4.071 4.071 4.120 -0.049 RESID 107 (A): CA 55.747 55.747 54.966 0.781 RESID 107 (A): CB 19.544 19.544 18.762 0.782 RESID 107 (A): H 7.457 7.457 7.880 -0.423 RESID 108 (N): N 116.774 116.774 117.007 -0.233 RESID 108 (N): HA 4.725 4.725 4.794 -0.069 RESID 108 (N): CB 39.644 39.644 38.298 1.346 RESID 108 (N): H 8.988 8.988 8.591 0.397 RESID 109 (T): N 116.907 116.907 116.988 -0.081 RESID 109 (T): HA 3.959 3.959 4.113 -0.154 RESID 109 (T): CA 66.836 66.836 66.496 0.340 RESID 109 (T): CB 68.762 68.762 68.808 -0.046 RESID 109 (T): H 8.602 8.602 8.225 0.377 RESID 110 (M): N 123.180 123.180 122.458 0.722 RESID 110 (M): HA 2.229 2.229 2.981 -0.752 RESID 110 (M): CA 59.188 59.188 59.451 -0.263 RESID 110 (M): CB 32.869 32.869 32.313 0.556 RESID 110 (M): H 7.807 7.807 7.838 -0.031 RESID 111 (V): N 118.497 118.497 118.009 0.488 RESID 111 (V): HA 3.315 3.315 3.517 -0.202 RESID 111 (V): CA 67.388 67.388 66.447 0.941 RESID 111 (V): CB 31.339 31.339 30.977 0.362 RESID 111 (V): H 8.292 8.292 7.704 0.588 RESID 112 (N): N 118.524 118.524 118.041 0.483 RESID 112 (N): HA 4.395 4.395 4.453 -0.058 RESID 112 (N): CA 56.745 56.745 55.683 1.062 RESID 112 (N): CB 38.347 38.347 38.680 -0.333 RESID 112 (N): H 8.346 8.346 7.776 0.570 RESID 113 (Y): N 123.463 123.463 119.328 4.135 RESID 113 (Y): HA 4.102 4.102 4.326 -0.224 RESID 113 (Y): CA 62.422 62.422 61.391 1.031 RESID 113 (Y): CB 38.682 38.682 39.520 -0.838 RESID 113 (Y): H 8.316 8.316 7.470 0.846 RESID 114 (Y): N 116.024 116.024 116.586 -0.562 RESID 114 (Y): HA 5.264 5.264 4.606 0.658 RESID 114 (Y): CA 59.510 59.510 59.347 0.163 RESID 114 (Y): CB 37.319 37.319 37.363 -0.044 RESID 114 (Y): H 7.899 7.899 8.014 -0.115 RESID 115 (T): N 113.313 113.313 112.493 0.820 RESID 115 (T): HA 4.379 4.379 4.245 0.134 RESID 115 (T): CA 65.104 65.104 63.935 1.169 RESID 115 (T): CB 69.450 69.450 68.883 0.567 RESID 115 (T): H 7.654 7.654 8.100 -0.446 RESID 116 (S): N 116.083 116.083 114.530 1.553 RESID 116 (S): HA 4.577 4.577 4.569 0.008 RESID 116 (S): CA 59.658 59.658 57.929 1.729 RESID 116 (S): CB 64.422 64.422 64.062 0.360 RESID 116 (S): H 7.377 7.377 7.707 -0.330 RESID 117 (V): N 123.276 123.276 118.094 5.182 RESID 117 (V): HA 4.154 4.154 4.671 -0.517 RESID 117 (V): CA 61.222 61.222 60.172 1.050 RESID 117 (V): CB 33.310 33.310 35.448 -2.138 RESID 117 (V): H 7.710 7.710 7.506 0.204 RESID 118 (T): N 121.250 121.250 118.083 3.167 RESID 118 (T): HA 4.572 4.572 4.713 -0.141 RESID 118 (T): CA 60.999 60.999 59.148 1.851 RESID 118 (T): CB 70.259 70.259 69.747 0.512 RESID 118 (T): H 8.060 8.060 8.243 -0.183 RESID 119 (P): HA 4.550 4.550 4.598 -0.048 RESID 119 (P): CA 62.447 62.447 62.335 0.112 RESID 119 (P): CB 30.587 30.587 32.583 -1.996 RESID 120 (V): N 117.709 117.709 117.542 0.167 RESID 120 (V): HA 4.792 4.792 4.689 0.103 RESID 120 (V): CA 59.893 59.893 59.906 -0.013 RESID 120 (V): CB 36.046 36.046 34.998 1.048 RESID 120 (V): H 7.678 7.678 8.035 -0.357 RESID 121 (L): N 123.961 123.961 126.139 -2.178 RESID 121 (L): HA 4.614 4.614 4.714 -0.100 RESID 121 (L): CA 54.193 54.193 53.664 0.529 RESID 121 (L): CB 46.727 46.727 44.023 2.704 RESID 121 (L): H 8.483 8.483 8.642 -0.159 RESID 122 (R): N 121.964 121.964 124.935 -2.971 RESID 122 (R): HA 3.911 3.911 3.958 -0.047 RESID 122 (R): CA 56.814 56.814 57.124 -0.310 RESID 122 (R): CB 27.992 27.992 29.422 -1.430 RESID 122 (R): H 9.418 9.418 9.195 0.223 RESID 123 (G): N 102.866 102.866 102.262 0.604 RESID 123 (G): CA 45.564 45.564 44.837 0.727 RESID 123 (G): H 8.303 8.303 8.344 -0.041 RESID 124 (Q): N 122.073 122.073 120.551 1.522 RESID 124 (Q): HA 4.998 4.998 4.684 0.314 RESID 124 (Q): CA 52.147 52.147 52.279 -0.132 RESID 124 (Q): CB 30.878 30.878 29.881 0.997 RESID 124 (Q): H 8.005 8.005 8.027 -0.022 RESID 125 (P): HA 4.862 4.862 5.165 -0.303 RESID 125 (P): CA 62.867 62.867 62.492 0.375 RESID 125 (P): CB 32.185 32.185 32.537 -0.352 RESID 126 (I): N 116.469 116.469 117.865 -1.396 RESID 126 (I): HA 4.572 4.572 4.179 0.393 RESID 126 (I): CA 59.106 59.106 58.685 0.421 RESID 126 (I): CB 39.955 39.955 40.366 -0.411 RESID 126 (I): H 7.609 7.609 8.260 -0.651 RESID 127 (Y): N 117.550 117.550 119.415 -1.865 RESID 127 (Y): HA 4.856 4.856 4.514 0.342 RESID 127 (Y): CA 56.912 56.912 57.735 -0.823 RESID 127 (Y): CB 41.047 41.047 39.229 1.818 RESID 127 (Y): H 7.580 7.580 7.755 -0.175 RESID 128 (I): N 122.996 122.996 118.349 4.647 RESID 128 (I): HA 4.807 4.807 4.588 0.219 RESID 128 (I): CA 59.873 59.873 59.613 0.260 RESID 128 (I): CB 40.955 40.955 41.417 -0.462 RESID 128 (I): H 8.358 8.358 8.462 -0.104 RESID 129 (Q): HA 4.633 4.633 4.584 0.049 RESID 129 (Q): CA 54.028 54.028 54.509 -0.481 RESID 130 (F): N 119.970 119.970 119.979 -0.009 RESID 130 (F): HA 4.729 4.729 4.731 -0.002 RESID 130 (F): CA 60.078 60.078 60.154 -0.076 RESID 130 (F): CB 39.959 39.959 39.728 0.231 RESID 130 (F): H 8.854 8.854 8.625 0.229 RESID 131 (S): N 116.736 116.736 114.616 2.120 RESID 131 (S): HA 4.665 4.665 4.782 -0.117 RESID 131 (S): CA 55.140 55.140 55.879 -0.739 RESID 131 (S): H 9.125 9.125 8.534 0.591 RESID 132 (N): N 123.064 123.064 121.358 1.706 RESID 132 (N): HA 4.565 4.565 4.668 -0.103 RESID 132 (N): CB 38.317 38.317 38.049 0.268 RESID 132 (N): H 8.756 8.756 8.446 0.310 RESID 133 (H): HA 4.416 4.416 4.500 -0.084 RESID 133 (H): CB 29.742 29.742 30.749 -1.007 RESID 133 (H): H 8.692 8.692 7.383 1.309 RESID 134 (K): N 121.215 121.215 121.030 0.185 RESID 134 (K): HA 4.469 4.469 4.170 0.299 RESID 134 (K): CA 56.623 56.623 58.042 -1.419 RESID 134 (K): CB 33.037 33.037 32.935 0.102 RESID 134 (K): H 8.768 8.768 8.749 0.019 RESID 135 (E): N 114.817 114.817 113.339 1.478 RESID 135 (E): HA 4.308 4.308 4.559 -0.251 RESID 135 (E): CA 54.859 54.859 54.822 0.037 RESID 135 (E): CB 32.466 32.466 31.973 0.493 RESID 135 (E): H 7.691 7.691 7.553 0.138 RESID 136 (L): N 122.603 122.603 122.056 0.547 RESID 136 (L): HA 4.625 4.625 4.386 0.239 RESID 136 (L): CA 53.906 53.906 54.948 -1.042 RESID 136 (L): CB 43.531 43.531 41.661 1.870 RESID 136 (L): H 8.687 8.687 8.603 0.084 RESID 137 (K): N 126.409 126.409 125.008 1.401 RESID 137 (K): HA 4.553 4.553 4.539 0.014 RESID 137 (K): CB 33.109 33.109 34.718 -1.609 RESID 137 (K): H 9.159 9.159 8.371 0.788 RESID 138 (T): HA 4.788 4.788 4.409 0.379 RESID 138 (T): CA 60.386 60.386 61.801 -1.415 RESID 138 (T): CB 70.443 70.443 69.766 0.677 RESID 138 (T): H 8.675 8.675 8.215 0.460 RESID 139 (D): N 122.044 122.044 123.277 -1.233 RESID 139 (D): HA 4.670 4.670 4.820 -0.150 RESID 139 (D): CA 54.715 54.715 54.725 -0.010 RESID 139 (D): CB 41.346 41.346 40.946 0.400 RESID 139 (D): H 8.405 8.405 8.438 -0.033 RESID 140 (S): N 114.360 114.360 115.349 -0.989 RESID 140 (S): HA 4.489 4.489 4.600 -0.111 RESID 140 (S): CA 58.300 58.300 58.395 -0.096 RESID 140 (S): CB 63.512 63.512 63.750 -0.238 RESID 140 (S): H 8.279 8.279 8.265 0.014 RESID 141 (S): N 115.696 115.696 116.581 -0.885 RESID 141 (S): HA 4.500 4.500 4.787 -0.287 RESID 141 (S): CA 58.710 58.710 57.021 1.689 RESID 141 (S): CB 63.828 63.828 64.320 -0.492 RESID 141 (S): H 8.106 8.106 7.457 0.649 RESID 142 (P): HA 4.543 4.543 4.582 -0.039 RESID 142 (P): CA 64.847 64.847 63.278 1.569 RESID 142 (P): CB 32.064 32.064 31.970 0.094 RESID 143 (N): N 116.422 116.422 118.331 -1.909 RESID 143 (N): HA 4.681 4.681 4.516 0.165 RESID 143 (N): CA 54.616 54.616 55.020 -0.404 RESID 143 (N): CB 38.645 38.645 37.467 1.178 RESID 143 (N): H 8.381 8.381 8.141 0.240 RESID 144 (Q): N 121.280 121.280 119.887 1.393 RESID 144 (Q): HA 4.402 4.402 4.065 0.337 RESID 144 (Q): CA 57.559 57.559 58.144 -0.585 RESID 144 (Q): CB 28.900 28.900 27.134 1.766 RESID 144 (Q): H 8.129 8.129 7.823 0.306 RESID 145 (A): N 123.393 123.393 122.669 0.724 RESID 145 (A): HA 4.277 4.277 4.071 0.206 RESID 145 (A): CA 55.183 55.183 54.775 0.408 RESID 145 (A): CB 18.350 18.350 18.303 0.047 RESID 145 (A): H 8.333 8.333 7.749 0.584 RESID 146 (R): N 118.694 118.694 117.888 0.806 RESID 146 (R): HA 4.246 4.246 4.265 -0.019 RESID 146 (R): CA 58.458 58.458 57.622 0.836 RESID 146 (R): CB 30.577 30.577 30.144 0.433 RESID 146 (R): H 8.039 8.039 7.759 0.280 RESID 147 (A): N 123.975 123.975 122.766 1.209 RESID 147 (A): HA 4.115 4.115 4.217 -0.102 RESID 147 (A): CA 55.076 55.076 54.898 0.178 RESID 147 (A): CB 18.646 18.646 18.435 0.211 RESID 147 (A): H 7.927 7.927 7.635 0.292 RESID 148 (Q): N 117.223 117.223 117.400 -0.177 RESID 148 (Q): HA 4.150 4.150 4.039 0.111 RESID 148 (Q): CA 58.152 58.152 58.601 -0.449 RESID 148 (Q): CB 28.690 28.690 28.784 -0.094 RESID 148 (Q): H 8.468 8.468 8.451 0.017 RESID 149 (A): N 122.546 122.546 121.543 1.003 RESID 149 (A): HA 4.261 4.261 4.175 0.086 RESID 149 (A): CA 54.230 54.230 54.402 -0.172 RESID 149 (A): CB 18.509 18.509 18.462 0.047 RESID 149 (A): H 8.126 8.126 7.543 0.583 RESID 150 (A): N 122.015 122.015 120.802 1.213 RESID 150 (A): HA 4.273 4.273 4.067 0.206 RESID 150 (A): CA 54.206 54.206 54.400 -0.194 RESID 150 (A): CB 18.731 18.731 18.712 0.019 RESID 150 (A): H 7.871 7.871 7.496 0.375 RESID 151 (L): N 119.651 119.651 118.208 1.443 RESID 151 (L): HA 4.164 4.164 3.923 0.241 RESID 151 (L): CA 57.144 57.144 57.425 -0.281 RESID 151 (L): CB 42.148 42.148 41.917 0.231 RESID 151 (L): H 8.117 8.117 7.890 0.227 RESID 152 (Q): N 118.911 118.911 117.681 1.230 RESID 152 (Q): HA 4.237 4.237 4.083 0.154 RESID 152 (Q): CA 57.487 57.487 58.175 -0.688 RESID 152 (Q): CB 28.802 28.802 28.438 0.364 RESID 152 (Q): H 8.149 8.149 7.888 0.261 RESID 153 (A): N 122.168 122.168 119.455 2.713 RESID 153 (A): HA 4.295 4.295 4.258 0.037 RESID 153 (A): CA 53.784 53.784 53.862 -0.078 RESID 153 (A): CB 18.635 18.635 19.297 -0.662 RESID 153 (A): H 7.879 7.879 7.461 0.418 RESID 154 (V): N 115.440 115.440 113.474 1.966 RESID 154 (V): HA 4.172 4.172 4.196 -0.024 RESID 154 (V): CA 63.139 63.139 62.738 0.401 RESID 154 (V): CB 32.383 32.383 32.667 -0.284 RESID 154 (V): H 7.651 7.651 7.427 0.224 RESID 155 (N): N 120.174 120.174 117.160 3.014 RESID 155 (N): HA 4.827 4.827 4.870 -0.043 RESID 155 (N): CA 53.906 53.906 53.399 0.507 RESID 155 (N): CB 39.085 39.085 40.654 -1.569 RESID 155 (N): H 8.178 8.178 7.671 0.507 RESID 156 (S): N 116.109 116.109 115.049 1.060 RESID 156 (S): HA 4.422 4.422 4.776 -0.354 RESID 156 (S): CA 59.160 59.160 57.103 2.057 RESID 156 (S): CB 63.767 63.767 64.659 -0.892 RESID 156 (S): H 8.276 8.276 7.573 0.703 RESID 157 (V): N 121.074 121.074 120.988 0.086 RESID 157 (V): HA 4.185 4.185 4.171 0.014 RESID 157 (V): CA 62.718 62.718 62.573 0.145 RESID 157 (V): CB 32.638 32.638 32.128 0.510 RESID 157 (V): H 7.964 7.964 8.738 -0.774 RESID 158 (Q): N 123.454 123.454 117.361 6.093 RESID 158 (Q): HA 4.414 4.414 3.893 0.521 RESID 158 (Q): CA 56.029 56.029 56.598 -0.569 RESID 158 (Q): CB 29.540 29.540 26.642 2.898 RESID 158 (Q): H 8.363 8.363 7.835 0.528 RESID 159 (S): N 117.041 117.041 111.164 5.877 RESID 159 (S): HA 4.524 4.524 4.252 0.272 RESID 159 (S): CA 58.714 58.714 58.799 -0.085 RESID 159 (S): CB 63.767 63.767 62.503 1.264 RESID 159 (S): H 8.308 8.308 8.278 0.030 RESID 160 (G): N 110.469 110.469 108.803 1.666 RESID 160 (G): CA 45.520 45.520 45.137 0.383 RESID 160 (G): H 8.375 8.375 8.122 0.253 RESID 161 (N): N 118.524 118.524 117.904 0.620 RESID 161 (N): HA 4.709 4.709 4.689 0.020 RESID 161 (N): CB 39.077 39.077 39.251 -0.174 RESID 161 (N): H 8.295 8.295 7.968 0.327 RESID 162 (L): HA 4.395 4.395 4.400 -0.005 RESID 162 (L): CA 55.363 55.363 55.591 -0.228 RESID 162 (L): CB 42.458 42.458 42.292 0.166 RESID 162 (L): H 8.192 8.192 7.973 0.219 N HA C CA CB H RESID 44 (S): ----- 0.057 ----- 0.216 0.414 ----- RESID 45 (K): 0.106 -0.079 ----- 0.156 0.272 0.423 RESID 46 (K): 0.884 0.031 ----- -0.757 0.799 -0.753 RESID 47 (F): 1.660 0.341 ----- -1.883 1.410 -0.001 RESID 48 (K): 7.344 -0.148 ----- 1.869 -2.378 0.926 RESID 49 (G): -0.440 ----- ----- 0.785 ----- -0.608 RESID 50 (D): -1.906 0.004 ----- 0.553 0.068 -0.216 RESID 51 (S): 0.126 0.296 ----- -1.414 0.432 -0.273 RESID 52 (R): 3.567 0.202 ----- ----- 1.054 0.356 RESID 53 (S): 1.157 0.110 ----- 1.431 -0.193 0.684 RESID 54 (A): 0.011 -0.018 ----- 0.404 0.231 -0.024 RESID 55 (G): 1.312 ----- ----- 1.409 ----- 0.921 RESID 56 (V): 1.374 0.021 ----- 1.169 -2.583 -0.181 RESID 57 (P): ----- -0.169 ----- 1.118 -0.039 ----- RESID 58 (S): 1.685 0.036 ----- -1.057 0.113 -0.809 RESID 59 (R): -0.493 -0.405 ----- 2.256 1.007 0.046 RESID 60 (V): -0.543 -0.258 ----- 1.074 -1.762 1.364 RESID 61 (I): 3.074 0.061 ----- -0.885 -2.017 0.238 RESID 62 (H): 4.062 -0.178 ----- ----- 0.539 0.012 RESID 63 (I): 6.068 0.629 ----- 0.834 0.542 0.604 RESID 64 (R): -3.644 0.316 ----- -0.818 1.218 0.521 RESID 65 (K): -5.135 -0.049 ----- -0.827 -1.293 0.201 RESID 66 (L): -5.571 -0.070 ----- -0.779 -1.014 0.463 RESID 67 (P): ----- 0.072 ----- -0.495 ----- ----- RESID 68 (I): 1.296 -0.213 ----- 0.434 -0.554 0.366 RESID 69 (D): -0.702 0.065 ----- -1.112 -0.788 0.116 RESID 70 (V): -2.085 0.027 ----- -0.364 -1.240 -0.386 RESID 71 (T): -0.599 0.263 ----- -0.677 2.108 0.192 RESID 72 (E): -0.034 -0.405 ----- 3.230 0.068 0.752 RESID 73 (G): -3.112 ----- ----- 1.246 ----- 0.954 RESID 74 (E): -0.455 -0.167 ----- 0.565 1.544 -0.085 RESID 75 (V): -0.359 -0.240 ----- 1.852 -0.491 0.143 RESID 76 (I): 1.630 -0.254 ----- 2.334 0.517 0.863 RESID 77 (S): -3.387 -0.199 ----- 0.738 -0.083 0.063 RESID 78 (L): 2.527 -0.326 ----- 0.987 1.976 -0.199 RESID 79 (G): -3.898 ----- ----- 0.278 ----- -0.025 RESID 80 (L): -3.690 -0.220 ----- 0.532 -0.353 -0.323 RESID 81 (P): ----- -0.019 ----- -0.501 -0.090 ----- RESID 82 (F): -4.264 -0.179 ----- 0.685 1.222 0.170 RESID 83 (G): 1.455 ----- ----- 1.142 ----- 0.096 RESID 84 (K): -2.274 0.183 ----- -1.051 1.100 -0.984 RESID 85 (V): -1.725 0.188 ----- -0.874 -0.842 -0.391 RESID 86 (T): -3.261 -0.193 ----- 1.993 -0.472 0.187 RESID 87 (N): -1.873 -0.199 ----- -0.310 -1.393 0.028 RESID 88 (L): -0.327 -0.086 ----- 0.374 1.271 0.124 RESID 89 (L): -0.051 -0.051 ----- 0.314 -0.852 -0.252 RESID 90 (M): 3.734 0.042 ----- 0.506 -1.998 0.844 RESID 91 (L): 1.021 0.218 ----- -1.405 -2.336 -0.126 RESID 92 (K): 0.474 -0.376 ----- 3.956 -1.693 -0.063 RESID 93 (G): -0.726 ----- ----- 0.327 ----- 0.314 RESID 94 (K): -3.627 -0.017 ----- -0.060 -1.057 -0.395 RESID 95 (N): -7.257 -0.294 ----- 0.694 -0.729 -0.796 RESID 96 (Q): -7.746 0.098 ----- ----- 2.404 -0.551 RESID 97 (A): -3.929 0.118 ----- 0.580 1.583 0.633 RESID 98 (F): -0.214 0.145 ----- -1.413 -0.677 0.050 RESID 99 (I): 4.046 -0.237 ----- 0.167 -0.357 -0.131 RESID 100 (E): 5.298 -0.222 ----- 0.295 -0.197 -0.190 RESID 101 (M): 0.297 0.675 ----- -0.915 -0.238 -0.029 RESID 102 (N): -4.156 -0.237 ----- 1.314 -1.858 0.304 RESID 103 (T): -6.810 0.251 ----- -1.523 0.811 -0.301 RESID 104 (E): -1.580 -0.143 ----- 0.259 -0.175 0.220 RESID 105 (E): 2.046 0.030 ----- 1.301 0.160 0.049 RESID 106 (A): 0.848 -0.244 ----- 0.377 1.288 0.323 RESID 107 (A): -2.338 -0.049 ----- 0.781 0.782 -0.423 RESID 108 (N): -0.233 -0.069 ----- ----- 1.346 0.397 RESID 109 (T): -0.081 -0.154 ----- 0.340 -0.046 0.377 RESID 110 (M): 0.722 -0.752 ----- -0.263 0.556 -0.031 RESID 111 (V): 0.488 -0.202 ----- 0.941 0.362 0.588 RESID 112 (N): 0.483 -0.058 ----- 1.062 -0.333 0.570 RESID 113 (Y): 4.135 -0.224 ----- 1.031 -0.838 0.846 RESID 114 (Y): -0.562 0.658 ----- 0.163 -0.044 -0.115 RESID 115 (T): 0.820 0.134 ----- 1.169 0.567 -0.446 RESID 116 (S): 1.553 0.008 ----- 1.729 0.360 -0.330 RESID 117 (V): 5.182 -0.517 ----- 1.050 -2.138 0.204 RESID 118 (T): 3.167 -0.141 ----- 1.851 0.512 -0.183 RESID 119 (P): ----- -0.048 ----- 0.112 -1.996 ----- RESID 120 (V): 0.167 0.103 ----- -0.013 1.048 -0.357 RESID 121 (L): -2.178 -0.100 ----- 0.529 2.704 -0.159 RESID 122 (R): -2.971 -0.047 ----- -0.310 -1.430 0.223 RESID 123 (G): 0.604 ----- ----- 0.727 ----- -0.041 RESID 124 (Q): 1.522 0.314 ----- -0.132 0.997 -0.022 RESID 125 (P): ----- -0.303 ----- 0.375 -0.352 ----- RESID 126 (I): -1.396 0.393 ----- 0.421 -0.411 -0.651 RESID 127 (Y): -1.865 0.342 ----- -0.823 1.818 -0.175 RESID 128 (I): 4.647 0.219 ----- 0.260 -0.462 -0.104 RESID 129 (Q): ----- 0.049 ----- -0.481 ----- ----- RESID 130 (F): -0.009 -0.002 ----- -0.076 0.231 0.229 RESID 131 (S): 2.120 -0.117 ----- -0.739 ----- 0.591 RESID 132 (N): 1.706 -0.103 ----- ----- 0.268 0.310 RESID 133 (H): ----- -0.084 ----- ----- -1.007 1.309 RESID 134 (K): 0.185 0.299 ----- -1.419 0.102 0.019 RESID 135 (E): 1.478 -0.251 ----- 0.037 0.493 0.138 RESID 136 (L): 0.547 0.239 ----- -1.042 1.870 0.084 RESID 137 (K): 1.401 0.014 ----- ----- -1.609 0.788 RESID 138 (T): ----- 0.379 ----- -1.415 0.677 0.460 RESID 139 (D): -1.233 -0.150 ----- -0.010 0.400 -0.033 RESID 140 (S): -0.989 -0.111 ----- -0.096 -0.238 0.014 RESID 141 (S): -0.885 -0.287 ----- 1.689 -0.492 0.649 RESID 142 (P): ----- -0.039 ----- 1.569 0.094 ----- RESID 143 (N): -1.909 0.165 ----- -0.404 1.178 0.240 RESID 144 (Q): 1.393 0.337 ----- -0.585 1.766 0.306 RESID 145 (A): 0.724 0.206 ----- 0.408 0.047 0.584 RESID 146 (R): 0.806 -0.019 ----- 0.836 0.433 0.280 RESID 147 (A): 1.209 -0.102 ----- 0.178 0.211 0.292 RESID 148 (Q): -0.177 0.111 ----- -0.449 -0.094 0.017 RESID 149 (A): 1.003 0.086 ----- -0.172 0.047 0.583 RESID 150 (A): 1.213 0.206 ----- -0.194 0.019 0.375 RESID 151 (L): 1.443 0.241 ----- -0.281 0.231 0.227 RESID 152 (Q): 1.230 0.154 ----- -0.688 0.364 0.261 RESID 153 (A): 2.713 0.037 ----- -0.078 -0.662 0.418 RESID 154 (V): 1.966 -0.024 ----- 0.401 -0.284 0.224 RESID 155 (N): 3.014 -0.043 ----- 0.507 -1.569 0.507 RESID 156 (S): 1.060 -0.354 ----- 2.057 -0.892 0.703 RESID 157 (V): 0.086 0.014 ----- 0.145 0.510 -0.774 RESID 158 (Q): 6.093 0.521 ----- -0.569 2.898 0.528 RESID 159 (S): 5.877 0.272 ----- -0.085 1.264 0.030 RESID 160 (G): 1.666 ----- ----- 0.383 ----- 0.253 RESID 161 (N): 0.620 0.020 ----- ----- -0.174 0.327 RESID 162 (L): ----- -0.005 ----- -0.228 0.166 0.219 DATA CS_STAT_INFO N RMS: 2.807 ppm Count: 109 Average Difference: -0.209 +/- 2.812 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 128 Average Difference: -0.027 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.052 ppm Count: 111 Average Difference: -0.278 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.118 ppm Count: 109 Average Difference: -0.039 +/- 1.122 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 112 Average Difference: -0.145 +/- 0.439 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 43 (D): N 121.087 121.087 117.347 3.740 RESID 43 (D): HA 4.685 4.685 4.382 0.303 RESID 43 (D): CB 41.399 41.399 40.137 1.262 RESID 43 (D): H 8.570 8.570 8.740 -0.170 RESID 44 (S): HA 4.431 4.431 4.254 0.177 RESID 44 (S): CA 59.142 59.142 59.733 -0.591 RESID 44 (S): CB 63.641 63.641 63.425 0.216 RESID 45 (K): N 122.562 122.562 120.044 2.518 RESID 45 (K): HA 4.300 4.300 4.511 -0.211 RESID 45 (K): CA 56.486 56.486 55.392 1.094 RESID 45 (K): CB 33.111 33.111 35.191 -2.080 RESID 45 (K): H 8.244 8.244 7.441 0.803 RESID 46 (K): N 121.127 121.127 120.277 0.850 RESID 46 (K): HA 4.306 4.306 4.400 -0.094 RESID 46 (K): CA 56.900 56.900 55.405 1.495 RESID 46 (K): CB 33.124 33.124 32.042 1.082 RESID 46 (K): H 8.047 8.047 8.498 -0.451 RESID 47 (F): N 120.886 120.886 118.655 2.231 RESID 47 (F): HA 4.654 4.654 4.342 0.312 RESID 47 (F): CA 57.787 57.787 58.311 -0.524 RESID 47 (F): CB 39.565 39.565 38.397 1.168 RESID 47 (F): H 8.164 8.164 7.944 0.220 RESID 48 (K): N 123.526 123.526 118.879 4.647 RESID 48 (K): HA 4.342 4.342 4.557 -0.215 RESID 48 (K): CA 56.796 56.796 54.831 1.964 RESID 48 (K): CB 32.662 32.662 35.986 -3.324 RESID 48 (K): H 8.210 8.210 7.391 0.819 RESID 49 (G): N 109.273 109.273 108.755 0.518 RESID 49 (G): CA 45.490 45.490 45.077 0.413 RESID 49 (G): H 7.874 7.874 8.100 -0.226 RESID 50 (D): N 120.470 120.470 119.842 0.628 RESID 50 (D): HA 4.692 4.692 4.829 -0.137 RESID 50 (D): CA 54.661 54.661 53.136 1.525 RESID 50 (D): CB 41.523 41.523 42.448 -0.925 RESID 50 (D): H 8.232 8.232 8.195 0.037 RESID 51 (S): N 116.640 116.640 115.195 1.445 RESID 51 (S): HA 4.469 4.469 4.232 0.237 RESID 51 (S): CA 58.951 58.951 60.665 -1.714 RESID 51 (S): CB 63.803 63.803 63.575 0.228 RESID 51 (S): H 8.352 8.352 8.593 -0.241 RESID 52 (R): N 122.697 122.697 119.034 3.663 RESID 52 (R): HA 4.484 4.484 4.410 0.074 RESID 52 (R): CB 30.781 30.781 30.161 0.620 RESID 52 (R): H 8.365 8.365 8.043 0.322 RESID 53 (S): N 116.356 116.356 113.698 2.658 RESID 53 (S): HA 4.514 4.514 4.690 -0.176 RESID 53 (S): CA 58.530 58.530 57.077 1.453 RESID 53 (S): CB 63.965 63.965 64.860 -0.895 RESID 53 (S): H 8.223 8.223 7.712 0.511 RESID 54 (A): N 125.938 125.938 124.373 1.565 RESID 54 (A): HA 4.446 4.446 4.892 -0.446 RESID 54 (A): CA 52.866 52.866 52.005 0.861 RESID 54 (A): CB 19.507 19.507 19.562 -0.055 RESID 54 (A): H 8.299 8.299 8.220 0.079 RESID 55 (G): N 107.428 107.428 106.688 0.740 RESID 55 (G): CA 45.222 45.222 45.230 -0.008 RESID 55 (G): H 8.288 8.288 8.713 -0.425 RESID 56 (V): N 120.989 120.989 117.532 3.457 RESID 56 (V): HA 4.325 4.325 3.910 0.414 RESID 56 (V): CA 59.819 59.819 60.755 -0.936 RESID 56 (V): CB 32.706 32.706 31.424 1.282 RESID 56 (V): H 7.907 7.907 7.088 0.819 RESID 57 (P): HA 4.532 4.532 4.661 -0.129 RESID 57 (P): CA 64.641 64.641 63.933 0.708 RESID 57 (P): CB 32.303 32.303 32.328 -0.025 RESID 58 (S): N 114.115 114.115 114.183 -0.068 RESID 58 (S): HA 4.627 4.627 4.417 0.210 RESID 58 (S): CA 55.867 55.867 57.791 -1.924 RESID 58 (S): CB 65.207 65.207 64.375 0.832 RESID 58 (S): H 6.755 6.755 7.754 -0.999 RESID 59 (R): N 119.824 119.824 121.131 -1.307 RESID 59 (R): HA 4.302 4.302 4.571 -0.269 RESID 59 (R): CA 57.805 57.805 55.940 1.865 RESID 59 (R): CB 31.074 31.074 29.538 1.536 RESID 59 (R): H 8.697 8.697 8.862 -0.165 RESID 60 (V): N 119.347 119.347 119.217 0.130 RESID 60 (V): HA 4.869 4.869 5.073 -0.204 RESID 60 (V): CA 61.650 61.650 61.356 0.294 RESID 60 (V): CB 32.124 32.124 34.517 -2.393 RESID 60 (V): H 8.803 8.803 7.307 1.496 RESID 61 (I): N 129.046 129.046 124.640 4.406 RESID 61 (I): HA 4.588 4.588 4.776 -0.188 RESID 61 (I): CA 59.142 59.142 60.042 -0.900 RESID 61 (I): CB 40.346 40.346 42.609 -2.263 RESID 61 (I): H 9.495 9.495 9.074 0.421 RESID 62 (H): N 128.103 128.103 124.238 3.865 RESID 62 (H): HA 5.024 5.024 5.174 -0.150 RESID 62 (H): CB 34.318 34.318 33.760 0.558 RESID 62 (H): H 9.304 9.304 9.289 0.015 RESID 63 (I): N 127.360 127.360 121.324 6.036 RESID 63 (I): HA 4.783 4.783 4.702 0.081 RESID 63 (I): CA 59.605 59.605 58.803 0.802 RESID 63 (I): CB 40.247 40.247 41.069 -0.822 RESID 63 (I): H 8.587 8.587 7.969 0.618 RESID 64 (R): N 122.183 122.183 120.948 1.235 RESID 64 (R): HA 4.866 4.866 5.189 -0.323 RESID 64 (R): CA 53.976 53.976 54.468 -0.492 RESID 64 (R): CB 34.097 34.097 33.935 0.162 RESID 64 (R): H 8.607 8.607 8.551 0.056 RESID 65 (K): N 114.245 114.245 115.432 -1.187 RESID 65 (K): HA 3.837 3.837 3.878 -0.041 RESID 65 (K): CA 56.689 56.689 57.036 -0.347 RESID 65 (K): CB 29.283 29.283 30.254 -0.971 RESID 65 (K): H 8.468 8.468 8.425 0.043 RESID 66 (L): N 115.973 115.973 121.952 -5.979 RESID 66 (L): HA 4.104 4.104 4.165 -0.061 RESID 66 (L): CA 53.570 53.570 54.568 -0.998 RESID 66 (L): CB 41.907 41.907 42.646 -0.739 RESID 66 (L): H 7.784 7.784 7.631 0.153 RESID 67 (P): HA 4.517 4.517 4.504 0.013 RESID 67 (P): CA 62.355 62.355 62.365 -0.010 RESID 68 (I): N 121.007 121.007 117.773 3.234 RESID 68 (I): HA 3.922 3.922 4.116 -0.194 RESID 68 (I): CA 63.187 63.187 62.174 1.013 RESID 68 (I): CB 38.439 38.439 39.654 -1.216 RESID 68 (I): H 8.387 8.387 8.417 -0.030 RESID 69 (D): N 117.859 117.859 120.456 -2.597 RESID 69 (D): HA 4.578 4.578 4.433 0.145 RESID 69 (D): CA 53.588 53.588 54.762 -1.174 RESID 69 (D): CB 39.613 39.613 39.720 -0.107 RESID 69 (D): H 8.363 8.363 8.442 -0.079 RESID 70 (V): N 117.787 117.787 119.746 -1.959 RESID 70 (V): HA 4.051 4.051 4.167 -0.116 RESID 70 (V): CA 62.118 62.118 62.219 -0.102 RESID 70 (V): CB 32.002 32.002 33.583 -1.581 RESID 70 (V): H 7.002 7.002 7.338 -0.336 RESID 71 (T): N 115.673 115.673 119.017 -3.344 RESID 71 (T): HA 4.700 4.700 4.371 0.329 RESID 71 (T): CA 60.279 60.279 61.123 -0.844 RESID 71 (T): CB 72.639 72.639 70.597 2.042 RESID 71 (T): H 8.138 8.138 8.099 0.039 RESID 72 (E): N 121.506 121.506 119.582 1.924 RESID 72 (E): HA 3.951 3.951 4.215 -0.264 RESID 72 (E): CA 61.505 61.505 59.120 2.385 RESID 72 (E): CB 29.110 29.110 29.351 -0.241 RESID 72 (E): H 9.653 9.653 8.788 0.865 RESID 73 (G): N 104.499 104.499 107.567 -3.068 RESID 73 (G): CA 47.190 47.190 46.623 0.567 RESID 73 (G): H 8.802 8.802 7.874 0.928 RESID 74 (E): N 121.341 121.341 122.168 -0.827 RESID 74 (E): HA 4.021 4.021 4.149 -0.128 RESID 74 (E): CA 59.269 59.269 58.853 0.416 RESID 74 (E): CB 30.860 30.860 29.189 1.671 RESID 74 (E): H 7.631 7.631 7.725 -0.094 RESID 75 (V): N 119.029 119.029 118.644 0.385 RESID 75 (V): HA 3.503 3.503 3.724 -0.221 RESID 75 (V): CA 66.940 66.940 65.643 1.297 RESID 75 (V): CB 31.332 31.332 31.628 -0.296 RESID 75 (V): H 7.454 7.454 7.314 0.140 RESID 76 (I): N 118.098 118.098 116.848 1.250 RESID 76 (I): HA 3.591 3.591 3.981 -0.390 RESID 76 (I): CA 66.091 66.091 63.268 2.823 RESID 76 (I): CB 38.465 38.465 38.222 0.242 RESID 76 (I): H 8.381 8.381 7.270 1.111 RESID 77 (S): N 113.730 113.730 117.011 -3.281 RESID 77 (S): HA 4.101 4.101 4.279 -0.178 RESID 77 (S): CA 62.431 62.431 62.064 0.367 RESID 77 (S): CB 63.006 63.006 63.178 -0.172 RESID 77 (S): H 7.890 7.890 8.078 -0.188 RESID 78 (L): N 119.724 119.724 116.923 2.801 RESID 78 (L): HA 4.342 4.342 4.508 -0.166 RESID 78 (L): CA 56.973 56.973 56.120 0.853 RESID 78 (L): CB 42.811 42.811 41.592 1.219 RESID 78 (L): H 7.518 7.518 7.445 0.073 RESID 79 (G): N 102.110 102.110 104.454 -2.344 RESID 79 (G): CA 46.081 46.081 44.540 1.541 RESID 79 (G): H 7.949 7.949 7.590 0.359 RESID 80 (L): N 119.851 119.851 121.761 -1.910 RESID 80 (L): HA 4.661 4.661 4.880 -0.219 RESID 80 (L): CA 57.847 57.847 57.147 0.700 RESID 80 (L): CB 40.388 40.388 40.663 -0.275 RESID 80 (L): H 7.163 7.163 7.258 -0.095 RESID 81 (P): HA 4.127 4.127 4.154 -0.027 RESID 81 (P): CA 64.817 64.817 65.316 -0.499 RESID 81 (P): CB 30.745 30.745 30.828 -0.083 RESID 82 (F): N 112.312 112.312 116.766 -4.454 RESID 82 (F): HA 4.491 4.491 4.659 -0.168 RESID 82 (F): CA 58.225 58.225 57.667 0.558 RESID 82 (F): CB 40.814 40.814 39.514 1.300 RESID 82 (F): H 7.780 7.780 7.654 0.126 RESID 83 (G): N 106.373 106.373 105.083 1.290 RESID 83 (G): CA 45.626 45.626 44.400 1.226 RESID 83 (G): H 7.619 7.619 7.547 0.072 RESID 84 (K): N 118.665 118.665 120.142 -1.477 RESID 84 (K): HA 4.495 4.495 4.278 0.217 RESID 84 (K): CA 55.108 55.108 56.681 -1.573 RESID 84 (K): CB 34.061 34.061 33.202 0.859 RESID 84 (K): H 7.477 7.477 8.381 -0.904 RESID 85 (V): N 126.117 126.117 124.288 1.829 RESID 85 (V): HA 4.669 4.669 4.680 -0.011 RESID 85 (V): CA 61.950 61.950 61.026 0.924 RESID 85 (V): CB 32.297 32.297 35.146 -2.849 RESID 85 (V): H 8.229 8.229 8.591 -0.362 RESID 86 (T): N 119.090 119.090 121.539 -2.449 RESID 86 (T): HA 4.322 4.322 4.614 -0.292 RESID 86 (T): CA 62.949 62.949 61.000 1.949 RESID 86 (T): CB 68.640 68.640 69.451 -0.811 RESID 86 (T): H 9.217 9.217 9.066 0.151 RESID 87 (N): N 117.616 117.616 119.665 -2.049 RESID 87 (N): HA 4.837 4.837 5.003 -0.166 RESID 87 (N): CA 52.570 52.570 52.329 0.241 RESID 87 (N): CB 41.273 41.273 42.231 -0.958 RESID 87 (N): H 7.933 7.933 7.777 0.156 RESID 88 (L): N 121.922 121.922 121.945 -0.023 RESID 88 (L): HA 4.994 4.994 5.083 -0.089 RESID 88 (L): CA 54.684 54.684 54.735 -0.051 RESID 88 (L): CB 46.206 46.206 45.943 0.263 RESID 88 (L): H 8.571 8.571 8.355 0.216 RESID 89 (L): N 125.206 125.206 126.211 -1.005 RESID 89 (L): HA 4.831 4.831 4.779 0.052 RESID 89 (L): CA 54.525 54.525 54.228 0.297 RESID 89 (L): CB 45.934 45.934 46.269 -0.335 RESID 89 (L): H 8.868 8.868 9.209 -0.341 RESID 90 (M): N 126.444 126.444 124.887 1.557 RESID 90 (M): HA 4.774 4.774 4.617 0.157 RESID 90 (M): CA 54.733 54.733 54.908 -0.175 RESID 90 (M): CB 33.348 33.348 32.618 0.730 RESID 90 (M): H 9.340 9.340 8.954 0.386 RESID 91 (L): N 126.055 126.055 129.926 -3.871 RESID 91 (L): HA 4.759 4.759 4.645 0.114 RESID 91 (L): CA 52.898 52.898 52.809 0.089 RESID 91 (L): CB 40.799 40.799 41.401 -0.602 RESID 91 (L): H 8.395 8.395 8.714 -0.319 RESID 92 (K): N 124.396 124.396 120.849 3.547 RESID 92 (K): HA 4.109 4.109 4.121 -0.012 RESID 92 (K): CA 59.587 59.587 57.669 1.918 RESID 92 (K): CB 32.239 32.239 32.526 -0.287 RESID 92 (K): H 8.366 8.366 7.304 1.062 RESID 93 (G): N 108.853 108.853 109.758 -0.905 RESID 93 (G): CA 45.968 45.968 45.151 0.817 RESID 93 (G): H 8.939 8.939 8.622 0.317 RESID 94 (K): N 115.629 115.629 120.591 -4.962 RESID 94 (K): HA 4.499 4.499 4.631 -0.132 RESID 94 (K): CA 54.376 54.376 54.304 0.072 RESID 94 (K): CB 33.466 33.466 35.127 -1.661 RESID 94 (K): H 7.354 7.354 7.809 -0.455 RESID 95 (N): N 115.799 115.799 121.894 -6.095 RESID 95 (N): HA 4.482 4.482 4.762 -0.280 RESID 95 (N): CA 54.504 54.504 53.692 0.812 RESID 95 (N): CB 37.098 37.098 37.880 -0.782 RESID 95 (N): H 8.106 8.106 8.959 -0.853 RESID 96 (Q): N 113.336 113.336 117.476 -4.140 RESID 96 (Q): HA 5.210 5.210 4.822 0.388 RESID 96 (Q): CB 35.874 35.874 34.421 1.453 RESID 96 (Q): H 7.354 7.354 7.799 -0.445 RESID 97 (A): N 119.398 119.398 120.660 -1.262 RESID 97 (A): HA 4.925 4.925 5.220 -0.295 RESID 97 (A): CA 51.566 51.566 50.551 1.015 RESID 97 (A): CB 24.215 24.215 22.876 1.339 RESID 97 (A): H 8.647 8.647 8.208 0.439 RESID 98 (F): N 116.037 116.037 116.458 -0.421 RESID 98 (F): HA 5.837 5.837 5.705 0.132 RESID 98 (F): CA 55.795 55.795 57.002 -1.207 RESID 98 (F): CB 43.495 43.495 44.076 -0.581 RESID 98 (F): H 9.084 9.084 8.574 0.510 RESID 99 (I): N 118.305 118.305 114.018 4.287 RESID 99 (I): HA 4.764 4.764 4.988 -0.224 RESID 99 (I): CA 60.096 60.096 59.901 0.195 RESID 99 (I): CB 42.405 42.405 42.806 -0.401 RESID 99 (I): H 9.122 9.122 9.128 -0.006 RESID 100 (E): N 127.259 127.259 122.784 4.475 RESID 100 (E): HA 5.036 5.036 5.191 -0.155 RESID 100 (E): CA 54.651 54.651 54.490 0.161 RESID 100 (E): CB 33.823 33.823 33.481 0.342 RESID 100 (E): H 8.492 8.492 8.518 -0.026 RESID 101 (M): N 123.186 123.186 124.163 -0.977 RESID 101 (M): HA 5.744 5.744 4.787 0.957 RESID 101 (M): CA 52.032 52.032 53.394 -1.362 RESID 101 (M): CB 32.623 32.623 32.285 0.338 RESID 101 (M): H 8.879 8.879 9.024 -0.145 RESID 102 (N): N 116.695 116.695 119.973 -3.278 RESID 102 (N): HA 4.392 4.392 4.594 -0.202 RESID 102 (N): CA 56.592 56.592 55.008 1.584 RESID 102 (N): CB 37.748 37.748 39.735 -1.987 RESID 102 (N): H 9.131 9.131 8.619 0.512 RESID 103 (T): N 104.623 104.623 110.553 -5.930 RESID 103 (T): HA 4.817 4.817 4.577 0.240 RESID 103 (T): CA 58.908 58.908 59.947 -1.039 RESID 103 (T): CB 72.994 72.994 72.297 0.697 RESID 103 (T): H 7.326 7.326 7.485 -0.159 RESID 104 (E): N 122.574 122.574 124.257 -1.683 RESID 104 (E): HA 3.933 3.933 3.989 -0.056 RESID 104 (E): CA 60.193 60.193 60.047 0.146 RESID 104 (E): CB 29.434 29.434 29.454 -0.020 RESID 104 (E): H 9.370 9.370 9.151 0.219 RESID 105 (E): N 120.124 120.124 117.931 2.193 RESID 105 (E): HA 4.203 4.203 4.175 0.028 RESID 105 (E): CA 60.277 60.277 58.937 1.340 RESID 105 (E): CB 29.233 29.233 29.089 0.144 RESID 105 (E): H 8.726 8.726 8.656 0.070 RESID 106 (A): N 124.279 124.279 123.237 1.042 RESID 106 (A): HA 4.282 4.282 4.523 -0.241 RESID 106 (A): CA 55.261 55.261 54.831 0.430 RESID 106 (A): CB 19.789 19.789 18.525 1.264 RESID 106 (A): H 8.367 8.367 8.143 0.224 RESID 107 (A): N 118.758 118.758 121.093 -2.335 RESID 107 (A): HA 4.071 4.071 4.102 -0.031 RESID 107 (A): CA 55.747 55.747 54.895 0.852 RESID 107 (A): CB 19.544 19.544 18.786 0.758 RESID 107 (A): H 7.457 7.457 7.799 -0.342 RESID 108 (N): N 116.774 116.774 116.958 -0.184 RESID 108 (N): HA 4.725 4.725 4.799 -0.074 RESID 108 (N): CB 39.644 39.644 38.312 1.332 RESID 108 (N): H 8.988 8.988 8.514 0.474 RESID 109 (T): N 116.907 116.907 116.922 -0.015 RESID 109 (T): HA 3.959 3.959 4.115 -0.156 RESID 109 (T): CA 66.836 66.836 66.522 0.314 RESID 109 (T): CB 68.762 68.762 68.812 -0.050 RESID 109 (T): H 8.602 8.602 8.210 0.392 RESID 110 (M): N 123.180 123.180 122.369 0.811 RESID 110 (M): HA 2.229 2.229 2.893 -0.664 RESID 110 (M): CA 59.188 59.188 59.367 -0.179 RESID 110 (M): CB 32.869 32.869 32.217 0.652 RESID 110 (M): H 7.807 7.807 7.725 0.082 RESID 111 (V): N 118.497 118.497 118.031 0.466 RESID 111 (V): HA 3.315 3.315 3.519 -0.204 RESID 111 (V): CA 67.388 67.388 66.432 0.956 RESID 111 (V): CB 31.339 31.339 30.999 0.340 RESID 111 (V): H 8.292 8.292 7.716 0.576 RESID 112 (N): N 118.524 118.524 117.341 1.183 RESID 112 (N): HA 4.395 4.395 4.485 -0.090 RESID 112 (N): CA 56.745 56.745 55.565 1.180 RESID 112 (N): CB 38.347 38.347 38.583 -0.236 RESID 112 (N): H 8.346 8.346 7.761 0.585 RESID 113 (Y): N 123.463 123.463 119.384 4.079 RESID 113 (Y): HA 4.102 4.102 4.347 -0.245 RESID 113 (Y): CA 62.422 62.422 61.408 1.014 RESID 113 (Y): CB 38.682 38.682 39.557 -0.875 RESID 113 (Y): H 8.316 8.316 7.525 0.791 RESID 114 (Y): N 116.024 116.024 116.994 -0.970 RESID 114 (Y): HA 5.264 5.264 4.755 0.509 RESID 114 (Y): CA 59.510 59.510 59.194 0.316 RESID 114 (Y): CB 37.319 37.319 37.388 -0.069 RESID 114 (Y): H 7.899 7.899 8.022 -0.123 RESID 115 (T): N 113.313 113.313 112.625 0.688 RESID 115 (T): HA 4.379 4.379 4.243 0.136 RESID 115 (T): CA 65.104 65.104 63.790 1.314 RESID 115 (T): CB 69.450 69.450 68.834 0.616 RESID 115 (T): H 7.654 7.654 8.192 -0.538 RESID 116 (S): N 116.083 116.083 114.754 1.329 RESID 116 (S): HA 4.577 4.577 4.558 0.019 RESID 116 (S): CA 59.658 59.658 58.279 1.379 RESID 116 (S): CB 64.422 64.422 64.877 -0.455 RESID 116 (S): H 7.377 7.377 7.745 -0.368 RESID 117 (V): N 123.276 123.276 118.786 4.490 RESID 117 (V): HA 4.154 4.154 4.619 -0.465 RESID 117 (V): CA 61.222 61.222 59.898 1.324 RESID 117 (V): CB 33.310 33.310 35.428 -2.118 RESID 117 (V): H 7.710 7.710 7.481 0.229 RESID 118 (T): N 121.250 121.250 119.067 2.183 RESID 118 (T): HA 4.572 4.572 4.652 -0.080 RESID 118 (T): CA 60.999 60.999 59.636 1.363 RESID 118 (T): CB 70.259 70.259 69.034 1.225 RESID 118 (T): H 8.060 8.060 8.260 -0.200 RESID 119 (P): HA 4.550 4.550 4.512 0.038 RESID 119 (P): CA 62.447 62.447 62.359 0.088 RESID 119 (P): CB 30.587 30.587 32.230 -1.643 RESID 120 (V): N 117.709 117.709 118.442 -0.733 RESID 120 (V): HA 4.792 4.792 4.757 0.035 RESID 120 (V): CA 59.893 59.893 60.273 -0.380 RESID 120 (V): CB 36.046 36.046 35.269 0.777 RESID 120 (V): H 7.678 7.678 8.061 -0.383 RESID 121 (L): N 123.961 123.961 127.119 -3.158 RESID 121 (L): HA 4.614 4.614 4.778 -0.164 RESID 121 (L): CA 54.193 54.193 53.864 0.329 RESID 121 (L): CB 46.727 46.727 43.838 2.889 RESID 121 (L): H 8.483 8.483 8.586 -0.103 RESID 122 (R): N 121.964 121.964 124.937 -2.973 RESID 122 (R): HA 3.911 3.911 3.956 -0.045 RESID 122 (R): CA 56.814 56.814 56.784 0.030 RESID 122 (R): CB 27.992 27.992 28.180 -0.188 RESID 122 (R): H 9.418 9.418 9.293 0.125 RESID 123 (G): N 102.866 102.866 102.915 -0.049 RESID 123 (G): CA 45.564 45.564 44.872 0.692 RESID 123 (G): H 8.303 8.303 8.550 -0.247 RESID 124 (Q): N 122.073 122.073 120.261 1.812 RESID 124 (Q): HA 4.998 4.998 4.675 0.323 RESID 124 (Q): CA 52.147 52.147 52.229 -0.082 RESID 124 (Q): CB 30.878 30.878 29.800 1.078 RESID 124 (Q): H 8.005 8.005 7.806 0.199 RESID 125 (P): HA 4.862 4.862 5.252 -0.390 RESID 125 (P): CA 62.867 62.867 62.442 0.425 RESID 125 (P): CB 32.185 32.185 32.636 -0.451 RESID 126 (I): N 116.469 116.469 117.820 -1.351 RESID 126 (I): HA 4.572 4.572 4.371 0.201 RESID 126 (I): CA 59.106 59.106 58.709 0.397 RESID 126 (I): CB 39.955 39.955 40.585 -0.630 RESID 126 (I): H 7.609 7.609 8.272 -0.663 RESID 127 (Y): N 117.550 117.550 119.362 -1.812 RESID 127 (Y): HA 4.856 4.856 4.450 0.406 RESID 127 (Y): CA 56.912 56.912 58.656 -1.744 RESID 127 (Y): CB 41.047 41.047 39.401 1.646 RESID 127 (Y): H 7.580 7.580 7.878 -0.298 RESID 128 (I): N 122.996 122.996 120.371 2.625 RESID 128 (I): HA 4.807 4.807 4.891 -0.084 RESID 128 (I): CA 59.873 59.873 59.352 0.521 RESID 128 (I): CB 40.955 40.955 41.518 -0.563 RESID 128 (I): H 8.358 8.358 8.478 -0.120 RESID 129 (Q): HA 4.633 4.633 4.611 0.022 RESID 129 (Q): CA 54.028 54.028 54.522 -0.494 RESID 130 (F): N 119.970 119.970 119.313 0.657 RESID 130 (F): HA 4.729 4.729 4.730 -0.001 RESID 130 (F): CA 60.078 60.078 59.906 0.172 RESID 130 (F): CB 39.959 39.959 39.873 0.085 RESID 130 (F): H 8.854 8.854 8.601 0.253 RESID 131 (S): N 116.736 116.736 115.377 1.359 RESID 131 (S): HA 4.665 4.665 4.915 -0.250 RESID 131 (S): CA 55.140 55.140 55.817 -0.677 RESID 131 (S): H 9.125 9.125 8.514 0.611 RESID 132 (N): N 123.064 123.064 124.269 -1.205 RESID 132 (N): HA 4.565 4.565 4.638 -0.073 RESID 132 (N): CB 38.317 38.317 38.188 0.129 RESID 132 (N): H 8.756 8.756 8.882 -0.126 RESID 133 (H): HA 4.416 4.416 4.528 -0.112 RESID 133 (H): CB 29.742 29.742 30.860 -1.118 RESID 133 (H): H 8.692 8.692 7.532 1.160 RESID 134 (K): N 121.215 121.215 121.065 0.150 RESID 134 (K): HA 4.469 4.469 4.331 0.138 RESID 134 (K): CA 56.623 56.623 57.421 -0.798 RESID 134 (K): CB 33.037 33.037 33.332 -0.295 RESID 134 (K): H 8.768 8.768 8.550 0.218 RESID 135 (E): N 114.817 114.817 114.658 0.159 RESID 135 (E): HA 4.308 4.308 4.660 -0.352 RESID 135 (E): CA 54.859 54.859 55.041 -0.182 RESID 135 (E): CB 32.466 32.466 32.754 -0.288 RESID 135 (E): H 7.691 7.691 7.955 -0.264 RESID 136 (L): N 122.603 122.603 122.951 -0.348 RESID 136 (L): HA 4.625 4.625 4.313 0.312 RESID 136 (L): CA 53.906 53.906 55.134 -1.228 RESID 136 (L): CB 43.531 43.531 41.306 2.225 RESID 136 (L): H 8.687 8.687 8.804 -0.117 RESID 137 (K): N 126.409 126.409 126.504 -0.095 RESID 137 (K): HA 4.553 4.553 4.537 0.016 RESID 137 (K): CB 33.109 33.109 35.584 -2.475 RESID 137 (K): H 9.159 9.159 8.345 0.814 RESID 138 (T): HA 4.788 4.788 4.488 0.300 RESID 138 (T): CA 60.386 60.386 61.681 -1.295 RESID 138 (T): CB 70.443 70.443 70.761 -0.318 RESID 138 (T): H 8.675 8.675 8.134 0.541 RESID 139 (D): N 122.044 122.044 122.388 -0.344 RESID 139 (D): HA 4.670 4.670 4.944 -0.274 RESID 139 (D): CA 54.715 54.715 54.436 0.279 RESID 139 (D): CB 41.346 41.346 41.549 -0.203 RESID 139 (D): H 8.405 8.405 8.451 -0.046 RESID 140 (S): N 114.360 114.360 114.776 -0.416 RESID 140 (S): HA 4.489 4.489 4.561 -0.072 RESID 140 (S): CA 58.300 58.300 57.759 0.541 RESID 140 (S): CB 63.512 63.512 64.040 -0.528 RESID 140 (S): H 8.279 8.279 7.652 0.627 RESID 141 (S): N 115.696 115.696 116.841 -1.145 RESID 141 (S): HA 4.500 4.500 4.388 0.112 RESID 141 (S): CA 58.710 58.710 57.724 0.986 RESID 141 (S): CB 63.828 63.828 63.550 0.278 RESID 141 (S): H 8.106 8.106 8.446 -0.340 RESID 142 (P): HA 4.543 4.543 4.700 -0.157 RESID 142 (P): CA 64.847 64.847 63.550 1.297 RESID 142 (P): CB 32.064 32.064 31.949 0.115 RESID 143 (N): N 116.422 116.422 119.432 -3.010 RESID 143 (N): HA 4.681 4.681 4.485 0.196 RESID 143 (N): CA 54.616 54.616 55.583 -0.967 RESID 143 (N): CB 38.645 38.645 37.763 0.882 RESID 143 (N): H 8.381 8.381 7.995 0.386 RESID 144 (Q): N 121.280 121.280 119.639 1.641 RESID 144 (Q): HA 4.402 4.402 4.239 0.163 RESID 144 (Q): CA 57.559 57.559 58.121 -0.562 RESID 144 (Q): CB 28.900 28.900 27.671 1.229 RESID 144 (Q): H 8.129 8.129 7.651 0.478 RESID 145 (A): N 123.393 123.393 122.802 0.591 RESID 145 (A): HA 4.277 4.277 4.161 0.116 RESID 145 (A): CA 55.183 55.183 54.208 0.975 RESID 145 (A): CB 18.350 18.350 18.519 -0.169 RESID 145 (A): H 8.333 8.333 7.876 0.457 RESID 146 (R): N 118.694 118.694 118.958 -0.264 RESID 146 (R): HA 4.246 4.246 4.329 -0.083 RESID 146 (R): CA 58.458 58.458 57.231 1.227 RESID 146 (R): CB 30.577 30.577 30.464 0.113 RESID 146 (R): H 8.039 8.039 7.604 0.435 RESID 147 (A): N 123.975 123.975 122.532 1.443 RESID 147 (A): HA 4.115 4.115 4.187 -0.072 RESID 147 (A): CA 55.076 55.076 55.087 -0.011 RESID 147 (A): CB 18.646 18.646 18.307 0.339 RESID 147 (A): H 7.927 7.927 7.620 0.307 RESID 148 (Q): N 117.223 117.223 117.008 0.215 RESID 148 (Q): HA 4.150 4.150 4.193 -0.043 RESID 148 (Q): CA 58.152 58.152 57.648 0.504 RESID 148 (Q): CB 28.690 28.690 28.418 0.272 RESID 148 (Q): H 8.468 8.468 7.936 0.532 RESID 149 (A): N 122.546 122.546 121.057 1.489 RESID 149 (A): HA 4.261 4.261 4.348 -0.087 RESID 149 (A): CA 54.230 54.230 53.459 0.771 RESID 149 (A): CB 18.509 18.509 18.623 -0.114 RESID 149 (A): H 8.126 8.126 7.271 0.855 RESID 150 (A): N 122.015 122.015 122.009 0.006 RESID 150 (A): HA 4.273 4.273 4.102 0.171 RESID 150 (A): CA 54.206 54.206 54.569 -0.363 RESID 150 (A): CB 18.731 18.731 18.556 0.175 RESID 150 (A): H 7.871 7.871 8.364 -0.493 RESID 151 (L): N 119.651 119.651 118.198 1.453 RESID 151 (L): HA 4.164 4.164 4.084 0.080 RESID 151 (L): CA 57.144 57.144 57.074 0.070 RESID 151 (L): CB 42.148 42.148 42.162 -0.014 RESID 151 (L): H 8.117 8.117 7.640 0.477 RESID 152 (Q): N 118.911 118.911 115.888 3.023 RESID 152 (Q): HA 4.237 4.237 4.140 0.097 RESID 152 (Q): CA 57.487 57.487 57.853 -0.366 RESID 152 (Q): CB 28.802 28.802 29.040 -0.238 RESID 152 (Q): H 8.149 8.149 7.435 0.714 RESID 153 (A): N 122.168 122.168 122.277 -0.109 RESID 153 (A): HA 4.295 4.295 4.305 -0.010 RESID 153 (A): CA 53.784 53.784 54.199 -0.415 RESID 153 (A): CB 18.635 18.635 19.297 -0.662 RESID 153 (A): H 7.879 7.879 7.566 0.313 RESID 154 (V): N 115.440 115.440 114.294 1.146 RESID 154 (V): HA 4.172 4.172 4.274 -0.102 RESID 154 (V): CA 63.139 63.139 62.769 0.370 RESID 154 (V): CB 32.383 32.383 31.779 0.605 RESID 154 (V): H 7.651 7.651 7.692 -0.041 RESID 155 (N): N 120.174 120.174 118.421 1.753 RESID 155 (N): HA 4.827 4.827 4.863 -0.036 RESID 155 (N): CA 53.906 53.906 52.469 1.437 RESID 155 (N): CB 39.085 39.085 41.026 -1.942 RESID 155 (N): H 8.178 8.178 7.492 0.686 RESID 156 (S): N 116.109 116.109 113.746 2.363 RESID 156 (S): HA 4.422 4.422 4.272 0.149 RESID 156 (S): CA 59.160 59.160 58.666 0.494 RESID 156 (S): CB 63.767 63.767 63.502 0.265 RESID 156 (S): H 8.276 8.276 8.186 0.090 RESID 157 (V): N 121.074 121.074 121.284 -0.210 RESID 157 (V): HA 4.185 4.185 4.276 -0.091 RESID 157 (V): CA 62.718 62.718 62.516 0.202 RESID 157 (V): CB 32.638 32.638 33.714 -1.076 RESID 157 (V): H 7.964 7.964 8.251 -0.287 RESID 158 (Q): N 123.454 123.454 122.460 0.994 RESID 158 (Q): HA 4.414 4.414 4.400 0.014 RESID 158 (Q): CA 56.029 56.029 55.963 0.066 RESID 158 (Q): CB 29.540 29.540 28.960 0.580 RESID 158 (Q): H 8.363 8.363 8.656 -0.293 RESID 159 (S): N 117.041 117.041 113.702 3.339 RESID 159 (S): HA 4.524 4.524 4.252 0.272 RESID 159 (S): CA 58.714 58.714 57.835 0.879 RESID 159 (S): CB 63.767 63.767 63.551 0.216 RESID 159 (S): H 8.308 8.308 7.727 0.581 RESID 160 (G): N 110.469 110.469 108.014 2.455 RESID 160 (G): CA 45.520 45.520 44.635 0.885 RESID 160 (G): H 8.375 8.375 8.361 0.014 RESID 161 (N): N 118.524 118.524 117.408 1.116 RESID 161 (N): HA 4.709 4.709 4.609 0.100 RESID 161 (N): CB 39.077 39.077 38.552 0.525 RESID 161 (N): H 8.295 8.295 8.500 -0.205 RESID 162 (L): HA 4.395 4.395 4.375 0.020 RESID 162 (L): CA 55.363 55.363 54.609 0.754 RESID 162 (L): CB 42.458 42.458 42.502 -0.044 RESID 162 (L): H 8.192 8.192 7.567 0.625 N HA C CA CB H RESID 44 (S): ----- 0.177 ----- -0.591 0.216 ----- RESID 45 (K): 2.518 -0.211 ----- 1.094 -2.080 0.803 RESID 46 (K): 0.850 -0.094 ----- 1.495 1.082 -0.451 RESID 47 (F): 2.231 0.312 ----- -0.524 1.168 0.220 RESID 48 (K): 4.647 -0.215 ----- 1.964 -3.324 0.819 RESID 49 (G): 0.518 ----- ----- 0.413 ----- -0.226 RESID 50 (D): 0.628 -0.137 ----- 1.525 -0.925 0.037 RESID 51 (S): 1.445 0.237 ----- -1.714 0.228 -0.241 RESID 52 (R): 3.663 0.074 ----- ----- 0.620 0.322 RESID 53 (S): 2.658 -0.176 ----- 1.453 -0.895 0.511 RESID 54 (A): 1.565 -0.446 ----- 0.861 -0.055 0.079 RESID 55 (G): 0.740 ----- ----- -0.008 ----- -0.425 RESID 56 (V): 3.457 0.414 ----- -0.936 1.282 0.819 RESID 57 (P): ----- -0.129 ----- 0.708 -0.025 ----- RESID 58 (S): -0.068 0.210 ----- -1.924 0.832 -0.999 RESID 59 (R): -1.307 -0.269 ----- 1.865 1.536 -0.165 RESID 60 (V): 0.130 -0.204 ----- 0.294 -2.393 1.496 RESID 61 (I): 4.406 -0.188 ----- -0.900 -2.263 0.421 RESID 62 (H): 3.865 -0.150 ----- ----- 0.558 0.015 RESID 63 (I): 6.036 0.081 ----- 0.802 -0.822 0.618 RESID 64 (R): 1.235 -0.323 ----- -0.492 0.162 0.056 RESID 65 (K): -1.187 -0.041 ----- -0.347 -0.971 0.043 RESID 66 (L): -5.979 -0.061 ----- -0.998 -0.739 0.153 RESID 67 (P): ----- 0.013 ----- -0.010 ----- ----- RESID 68 (I): 3.234 -0.194 ----- 1.013 -1.216 -0.030 RESID 69 (D): -2.597 0.145 ----- -1.174 -0.107 -0.079 RESID 70 (V): -1.959 -0.116 ----- -0.102 -1.581 -0.336 RESID 71 (T): -3.344 0.329 ----- -0.844 2.042 0.039 RESID 72 (E): 1.924 -0.264 ----- 2.385 -0.241 0.865 RESID 73 (G): -3.068 ----- ----- 0.567 ----- 0.928 RESID 74 (E): -0.827 -0.128 ----- 0.416 1.671 -0.094 RESID 75 (V): 0.385 -0.221 ----- 1.297 -0.296 0.140 RESID 76 (I): 1.250 -0.390 ----- 2.823 0.242 1.111 RESID 77 (S): -3.281 -0.178 ----- 0.367 -0.172 -0.188 RESID 78 (L): 2.801 -0.166 ----- 0.853 1.219 0.073 RESID 79 (G): -2.344 ----- ----- 1.541 ----- 0.359 RESID 80 (L): -1.910 -0.219 ----- 0.700 -0.275 -0.095 RESID 81 (P): ----- -0.027 ----- -0.499 -0.083 ----- RESID 82 (F): -4.454 -0.168 ----- 0.558 1.300 0.126 RESID 83 (G): 1.290 ----- ----- 1.226 ----- 0.072 RESID 84 (K): -1.477 0.217 ----- -1.573 0.859 -0.904 RESID 85 (V): 1.829 -0.011 ----- 0.924 -2.849 -0.362 RESID 86 (T): -2.449 -0.292 ----- 1.949 -0.811 0.151 RESID 87 (N): -2.049 -0.166 ----- 0.241 -0.958 0.156 RESID 88 (L): -0.023 -0.089 ----- -0.051 0.263 0.216 RESID 89 (L): -1.005 0.052 ----- 0.297 -0.335 -0.341 RESID 90 (M): 1.557 0.157 ----- -0.175 0.730 0.386 RESID 91 (L): -3.871 0.114 ----- 0.089 -0.602 -0.319 RESID 92 (K): 3.547 -0.012 ----- 1.918 -0.287 1.062 RESID 93 (G): -0.905 ----- ----- 0.817 ----- 0.317 RESID 94 (K): -4.962 -0.132 ----- 0.072 -1.661 -0.455 RESID 95 (N): -6.095 -0.280 ----- 0.812 -0.782 -0.853 RESID 96 (Q): -4.140 0.388 ----- ----- 1.453 -0.445 RESID 97 (A): -1.262 -0.295 ----- 1.015 1.339 0.439 RESID 98 (F): -0.421 0.132 ----- -1.207 -0.581 0.510 RESID 99 (I): 4.287 -0.224 ----- 0.195 -0.401 -0.006 RESID 100 (E): 4.475 -0.155 ----- 0.161 0.342 -0.026 RESID 101 (M): -0.977 0.957 ----- -1.362 0.338 -0.145 RESID 102 (N): -3.278 -0.202 ----- 1.584 -1.987 0.512 RESID 103 (T): -5.930 0.240 ----- -1.039 0.697 -0.159 RESID 104 (E): -1.683 -0.056 ----- 0.146 -0.020 0.219 RESID 105 (E): 2.193 0.028 ----- 1.340 0.144 0.070 RESID 106 (A): 1.042 -0.241 ----- 0.430 1.264 0.224 RESID 107 (A): -2.335 -0.031 ----- 0.852 0.758 -0.342 RESID 108 (N): -0.184 -0.074 ----- ----- 1.332 0.474 RESID 109 (T): -0.015 -0.156 ----- 0.314 -0.050 0.392 RESID 110 (M): 0.811 -0.664 ----- -0.179 0.652 0.082 RESID 111 (V): 0.466 -0.204 ----- 0.956 0.340 0.576 RESID 112 (N): 1.183 -0.090 ----- 1.180 -0.236 0.585 RESID 113 (Y): 4.079 -0.245 ----- 1.014 -0.875 0.791 RESID 114 (Y): -0.970 0.509 ----- 0.316 -0.069 -0.123 RESID 115 (T): 0.688 0.136 ----- 1.314 0.616 -0.538 RESID 116 (S): 1.329 0.019 ----- 1.379 -0.455 -0.368 RESID 117 (V): 4.490 -0.465 ----- 1.324 -2.118 0.229 RESID 118 (T): 2.183 -0.080 ----- 1.363 1.225 -0.200 RESID 119 (P): ----- 0.038 ----- 0.088 -1.643 ----- RESID 120 (V): -0.733 0.035 ----- -0.380 0.777 -0.383 RESID 121 (L): -3.158 -0.164 ----- 0.329 2.889 -0.103 RESID 122 (R): -2.973 -0.045 ----- 0.030 -0.188 0.125 RESID 123 (G): -0.049 ----- ----- 0.692 ----- -0.247 RESID 124 (Q): 1.812 0.323 ----- -0.082 1.078 0.199 RESID 125 (P): ----- -0.390 ----- 0.425 -0.451 ----- RESID 126 (I): -1.351 0.201 ----- 0.397 -0.630 -0.663 RESID 127 (Y): -1.812 0.406 ----- -1.744 1.646 -0.298 RESID 128 (I): 2.625 -0.084 ----- 0.521 -0.563 -0.120 RESID 129 (Q): ----- 0.022 ----- -0.494 ----- ----- RESID 130 (F): 0.657 -0.001 ----- 0.172 0.085 0.253 RESID 131 (S): 1.359 -0.250 ----- -0.677 ----- 0.611 RESID 132 (N): -1.205 -0.073 ----- ----- 0.129 -0.126 RESID 133 (H): ----- -0.112 ----- ----- -1.118 1.160 RESID 134 (K): 0.150 0.138 ----- -0.798 -0.295 0.218 RESID 135 (E): 0.159 -0.352 ----- -0.182 -0.288 -0.264 RESID 136 (L): -0.348 0.312 ----- -1.228 2.225 -0.117 RESID 137 (K): -0.095 0.016 ----- ----- -2.475 0.814 RESID 138 (T): ----- 0.300 ----- -1.295 -0.318 0.541 RESID 139 (D): -0.344 -0.274 ----- 0.279 -0.203 -0.046 RESID 140 (S): -0.416 -0.072 ----- 0.541 -0.528 0.627 RESID 141 (S): -1.145 0.112 ----- 0.986 0.278 -0.340 RESID 142 (P): ----- -0.157 ----- 1.297 0.115 ----- RESID 143 (N): -3.010 0.196 ----- -0.967 0.882 0.386 RESID 144 (Q): 1.641 0.163 ----- -0.562 1.229 0.478 RESID 145 (A): 0.591 0.116 ----- 0.975 -0.169 0.457 RESID 146 (R): -0.264 -0.083 ----- 1.227 0.113 0.435 RESID 147 (A): 1.443 -0.072 ----- -0.011 0.339 0.307 RESID 148 (Q): 0.215 -0.043 ----- 0.504 0.272 0.532 RESID 149 (A): 1.489 -0.087 ----- 0.771 -0.114 0.855 RESID 150 (A): 0.006 0.171 ----- -0.363 0.175 -0.493 RESID 151 (L): 1.453 0.080 ----- 0.070 -0.014 0.477 RESID 152 (Q): 3.023 0.097 ----- -0.366 -0.238 0.714 RESID 153 (A): -0.109 -0.010 ----- -0.415 -0.662 0.313 RESID 154 (V): 1.146 -0.102 ----- 0.370 0.605 -0.041 RESID 155 (N): 1.753 -0.036 ----- 1.437 -1.942 0.686 RESID 156 (S): 2.363 0.149 ----- 0.494 0.265 0.090 RESID 157 (V): -0.210 -0.091 ----- 0.202 -1.076 -0.287 RESID 158 (Q): 0.994 0.014 ----- 0.066 0.580 -0.293 RESID 159 (S): 3.339 0.272 ----- 0.879 0.216 0.581 RESID 160 (G): 2.455 ----- ----- 0.885 ----- 0.014 RESID 161 (N): 1.116 0.100 ----- ----- 0.525 -0.205 RESID 162 (L): ----- 0.020 ----- 0.754 -0.044 0.625 DATA CS_STAT_INFO N RMS: 2.472 ppm Count: 109 Average Difference: -0.235 +/- 2.472 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 128 Average Difference: 0.001 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.986 ppm Count: 111 Average Difference: -0.328 +/- 0.934 ppm DATA CS_STAT_INFO CB RMS: 1.086 ppm Count: 109 Average Difference: 0.039 +/- 1.091 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 112 Average Difference: -0.142 +/- 0.458 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 43 (D): N 121.087 121.087 121.353 -0.266 RESID 43 (D): HA 4.685 4.685 4.674 0.011 RESID 43 (D): CB 41.399 41.399 41.677 -0.278 RESID 43 (D): H 8.570 8.570 8.384 0.186 RESID 44 (S): HA 4.431 4.431 4.337 0.094 RESID 44 (S): CA 59.142 59.142 58.648 0.494 RESID 44 (S): CB 63.641 63.641 62.912 0.729 RESID 45 (K): N 122.562 122.562 121.546 1.016 RESID 45 (K): HA 4.300 4.300 4.344 -0.044 RESID 45 (K): CA 56.486 56.486 56.111 0.375 RESID 45 (K): CB 33.111 33.111 33.177 -0.066 RESID 45 (K): H 8.244 8.244 7.747 0.497 RESID 46 (K): N 121.127 121.127 121.207 -0.080 RESID 46 (K): HA 4.306 4.306 4.135 0.171 RESID 46 (K): CA 56.900 56.900 56.715 0.185 RESID 46 (K): CB 33.124 33.124 32.192 0.932 RESID 46 (K): H 8.047 8.047 8.591 -0.544 RESID 47 (F): N 120.886 120.886 117.666 3.220 RESID 47 (F): HA 4.654 4.654 4.263 0.392 RESID 47 (F): CA 57.787 57.787 58.759 -0.972 RESID 47 (F): CB 39.565 39.565 38.524 1.041 RESID 47 (F): H 8.164 8.164 7.818 0.346 RESID 48 (K): N 123.526 123.526 115.563 7.963 RESID 48 (K): HA 4.342 4.342 4.574 -0.232 RESID 48 (K): CA 56.796 56.796 54.765 2.031 RESID 48 (K): CB 32.662 32.662 34.873 -2.211 RESID 48 (K): H 8.210 8.210 7.258 0.952 RESID 49 (G): N 109.273 109.273 105.883 3.390 RESID 49 (G): CA 45.490 45.490 44.773 0.717 RESID 49 (G): H 7.874 7.874 8.297 -0.423 RESID 50 (D): N 120.470 120.470 119.739 0.731 RESID 50 (D): HA 4.692 4.692 4.964 -0.272 RESID 50 (D): CA 54.661 54.661 54.544 0.117 RESID 50 (D): CB 41.523 41.523 41.812 -0.289 RESID 50 (D): H 8.232 8.232 8.332 -0.100 RESID 51 (S): N 116.640 116.640 117.441 -0.801 RESID 51 (S): HA 4.469 4.469 4.490 -0.021 RESID 51 (S): CA 58.951 58.951 59.915 -0.964 RESID 51 (S): CB 63.803 63.803 63.560 0.243 RESID 51 (S): H 8.352 8.352 9.225 -0.873 RESID 52 (R): N 122.697 122.697 118.716 3.981 RESID 52 (R): HA 4.484 4.484 4.345 0.139 RESID 52 (R): CB 30.781 30.781 29.724 1.058 RESID 52 (R): H 8.365 8.365 8.486 -0.121 RESID 53 (S): N 116.356 116.356 113.278 3.078 RESID 53 (S): HA 4.514 4.514 4.607 -0.093 RESID 53 (S): CA 58.530 58.530 57.629 0.901 RESID 53 (S): CB 63.965 63.965 65.256 -1.291 RESID 53 (S): H 8.223 8.223 7.477 0.746 RESID 54 (A): N 125.938 125.938 124.329 1.609 RESID 54 (A): HA 4.446 4.446 4.746 -0.300 RESID 54 (A): CA 52.866 52.866 52.915 -0.049 RESID 54 (A): CB 19.507 19.507 19.371 0.136 RESID 54 (A): H 8.299 8.299 8.311 -0.012 RESID 55 (G): N 107.428 107.428 108.306 -0.878 RESID 55 (G): CA 45.222 45.222 44.940 0.282 RESID 55 (G): H 8.288 8.288 8.635 -0.347 RESID 56 (V): N 120.989 120.989 122.875 -1.886 RESID 56 (V): HA 4.325 4.325 4.271 0.054 RESID 56 (V): CA 59.819 59.819 58.973 0.846 RESID 56 (V): CB 32.706 32.706 35.124 -2.418 RESID 56 (V): H 7.907 7.907 7.786 0.121 RESID 57 (P): HA 4.532 4.532 4.514 0.018 RESID 57 (P): CA 64.641 64.641 63.576 1.065 RESID 57 (P): CB 32.303 32.303 32.355 -0.052 RESID 58 (S): N 114.115 114.115 114.123 -0.008 RESID 58 (S): HA 4.627 4.627 4.451 0.176 RESID 58 (S): CA 55.867 55.867 57.637 -1.770 RESID 58 (S): CB 65.207 65.207 64.784 0.423 RESID 58 (S): H 6.755 6.755 7.693 -0.938 RESID 59 (R): N 119.824 119.824 120.027 -0.203 RESID 59 (R): HA 4.302 4.302 4.668 -0.366 RESID 59 (R): CA 57.805 57.805 55.291 2.514 RESID 59 (R): CB 31.074 31.074 29.852 1.222 RESID 59 (R): H 8.697 8.697 8.754 -0.057 RESID 60 (V): N 119.347 119.347 120.146 -0.799 RESID 60 (V): HA 4.869 4.869 4.932 -0.063 RESID 60 (V): CA 61.650 61.650 61.505 0.145 RESID 60 (V): CB 32.124 32.124 33.802 -1.678 RESID 60 (V): H 8.803 8.803 7.319 1.484 RESID 61 (I): N 129.046 129.046 125.754 3.292 RESID 61 (I): HA 4.588 4.588 4.656 -0.068 RESID 61 (I): CA 59.142 59.142 60.084 -0.942 RESID 61 (I): CB 40.346 40.346 42.827 -2.481 RESID 61 (I): H 9.495 9.495 9.158 0.337 RESID 62 (H): N 128.103 128.103 124.334 3.769 RESID 62 (H): HA 5.024 5.024 5.154 -0.130 RESID 62 (H): CB 34.318 34.318 33.157 1.161 RESID 62 (H): H 9.304 9.304 9.308 -0.004 RESID 63 (I): N 127.360 127.360 123.991 3.369 RESID 63 (I): HA 4.783 4.783 4.249 0.534 RESID 63 (I): CA 59.605 59.605 59.740 -0.135 RESID 63 (I): CB 40.247 40.247 40.611 -0.364 RESID 63 (I): H 8.587 8.587 8.433 0.154 RESID 64 (R): N 122.183 122.183 125.467 -3.284 RESID 64 (R): HA 4.866 4.866 4.666 0.200 RESID 64 (R): CA 53.976 53.976 54.922 -0.946 RESID 64 (R): CB 34.097 34.097 33.486 0.611 RESID 64 (R): H 8.607 8.607 8.274 0.333 RESID 65 (K): N 114.245 114.245 117.599 -3.354 RESID 65 (K): HA 3.837 3.837 3.938 -0.101 RESID 65 (K): CA 56.689 56.689 57.144 -0.455 RESID 65 (K): CB 29.283 29.283 30.438 -1.155 RESID 65 (K): H 8.468 8.468 8.328 0.140 RESID 66 (L): N 115.973 115.973 121.835 -5.862 RESID 66 (L): HA 4.104 4.104 4.185 -0.081 RESID 66 (L): CA 53.570 53.570 54.520 -0.950 RESID 66 (L): CB 41.907 41.907 42.840 -0.933 RESID 66 (L): H 7.784 7.784 7.456 0.328 RESID 67 (P): HA 4.517 4.517 4.429 0.088 RESID 67 (P): CA 62.355 62.355 62.592 -0.237 RESID 68 (I): N 121.007 121.007 118.787 2.220 RESID 68 (I): HA 3.922 3.922 4.081 -0.159 RESID 68 (I): CA 63.187 63.187 62.785 0.402 RESID 68 (I): CB 38.439 38.439 38.694 -0.255 RESID 68 (I): H 8.387 8.387 8.477 -0.090 RESID 69 (D): N 117.859 117.859 119.194 -1.335 RESID 69 (D): HA 4.578 4.578 4.442 0.136 RESID 69 (D): CA 53.588 53.588 55.123 -1.535 RESID 69 (D): CB 39.613 39.613 39.578 0.035 RESID 69 (D): H 8.363 8.363 8.434 -0.071 RESID 70 (V): N 117.787 117.787 121.323 -3.536 RESID 70 (V): HA 4.051 4.051 4.075 -0.024 RESID 70 (V): CA 62.118 62.118 62.614 -0.496 RESID 70 (V): CB 32.002 32.002 33.328 -1.326 RESID 70 (V): H 7.002 7.002 7.520 -0.518 RESID 71 (T): N 115.673 115.673 119.802 -4.129 RESID 71 (T): HA 4.700 4.700 4.444 0.256 RESID 71 (T): CA 60.279 60.279 60.915 -0.636 RESID 71 (T): CB 72.639 72.639 71.014 1.625 RESID 71 (T): H 8.138 8.138 8.078 0.060 RESID 72 (E): N 121.506 121.506 120.022 1.484 RESID 72 (E): HA 3.951 3.951 4.206 -0.255 RESID 72 (E): CA 61.505 61.505 59.514 1.991 RESID 72 (E): CB 29.110 29.110 29.241 -0.131 RESID 72 (E): H 9.653 9.653 8.838 0.815 RESID 73 (G): N 104.499 104.499 106.894 -2.395 RESID 73 (G): CA 47.190 47.190 46.500 0.690 RESID 73 (G): H 8.802 8.802 7.884 0.918 RESID 74 (E): N 121.341 121.341 121.230 0.111 RESID 74 (E): HA 4.021 4.021 4.175 -0.154 RESID 74 (E): CA 59.269 59.269 58.560 0.709 RESID 74 (E): CB 30.860 30.860 29.198 1.662 RESID 74 (E): H 7.631 7.631 7.533 0.098 RESID 75 (V): N 119.029 119.029 119.270 -0.241 RESID 75 (V): HA 3.503 3.503 3.751 -0.248 RESID 75 (V): CA 66.940 66.940 65.729 1.211 RESID 75 (V): CB 31.332 31.332 31.127 0.205 RESID 75 (V): H 7.454 7.454 7.380 0.074 RESID 76 (I): N 118.098 118.098 117.133 0.965 RESID 76 (I): HA 3.591 3.591 3.870 -0.279 RESID 76 (I): CA 66.091 66.091 63.928 2.163 RESID 76 (I): CB 38.465 38.465 38.261 0.204 RESID 76 (I): H 8.381 8.381 7.241 1.140 RESID 77 (S): N 113.730 113.730 116.859 -3.129 RESID 77 (S): HA 4.101 4.101 4.320 -0.219 RESID 77 (S): CA 62.431 62.431 61.463 0.968 RESID 77 (S): CB 63.006 63.006 63.137 -0.131 RESID 77 (S): H 7.890 7.890 7.953 -0.063 RESID 78 (L): N 119.724 119.724 115.945 3.779 RESID 78 (L): HA 4.342 4.342 4.638 -0.296 RESID 78 (L): CA 56.973 56.973 56.178 0.795 RESID 78 (L): CB 42.811 42.811 42.060 0.751 RESID 78 (L): H 7.518 7.518 7.519 -0.001 RESID 79 (G): N 102.110 102.110 105.352 -3.242 RESID 79 (G): CA 46.081 46.081 45.042 1.039 RESID 79 (G): H 7.949 7.949 7.622 0.327 RESID 80 (L): N 119.851 119.851 123.641 -3.790 RESID 80 (L): HA 4.661 4.661 4.869 -0.208 RESID 80 (L): CA 57.847 57.847 57.589 0.258 RESID 80 (L): CB 40.388 40.388 40.625 -0.237 RESID 80 (L): H 7.163 7.163 7.511 -0.348 RESID 81 (P): HA 4.127 4.127 4.143 -0.016 RESID 81 (P): CA 64.817 64.817 65.001 -0.184 RESID 81 (P): CB 30.745 30.745 30.893 -0.148 RESID 82 (F): N 112.312 112.312 116.598 -4.286 RESID 82 (F): HA 4.491 4.491 4.673 -0.182 RESID 82 (F): CA 58.225 58.225 57.971 0.254 RESID 82 (F): CB 40.814 40.814 40.028 0.786 RESID 82 (F): H 7.780 7.780 7.229 0.551 RESID 83 (G): N 106.373 106.373 105.112 1.261 RESID 83 (G): CA 45.626 45.626 44.549 1.077 RESID 83 (G): H 7.619 7.619 7.579 0.040 RESID 84 (K): N 118.665 118.665 121.535 -2.870 RESID 84 (K): HA 4.495 4.495 4.305 0.190 RESID 84 (K): CA 55.108 55.108 55.761 -0.653 RESID 84 (K): CB 34.061 34.061 32.908 1.153 RESID 84 (K): H 7.477 7.477 8.419 -0.942 RESID 85 (V): N 126.117 126.117 127.005 -0.888 RESID 85 (V): HA 4.669 4.669 4.444 0.225 RESID 85 (V): CA 61.950 61.950 62.132 -0.182 RESID 85 (V): CB 32.297 32.297 32.576 -0.279 RESID 85 (V): H 8.229 8.229 8.525 -0.296 RESID 86 (T): N 119.090 119.090 121.543 -2.453 RESID 86 (T): HA 4.322 4.322 4.543 -0.221 RESID 86 (T): CA 62.949 62.949 61.174 1.775 RESID 86 (T): CB 68.640 68.640 69.497 -0.857 RESID 86 (T): H 9.217 9.217 9.103 0.114 RESID 87 (N): N 117.616 117.616 118.983 -1.367 RESID 87 (N): HA 4.837 4.837 5.024 -0.187 RESID 87 (N): CA 52.570 52.570 52.216 0.354 RESID 87 (N): CB 41.273 41.273 42.082 -0.809 RESID 87 (N): H 7.933 7.933 7.848 0.085 RESID 88 (L): N 121.922 121.922 122.159 -0.237 RESID 88 (L): HA 4.994 4.994 5.016 -0.022 RESID 88 (L): CA 54.684 54.684 55.162 -0.478 RESID 88 (L): CB 46.206 46.206 45.581 0.625 RESID 88 (L): H 8.571 8.571 8.373 0.198 RESID 89 (L): N 125.206 125.206 125.633 -0.427 RESID 89 (L): HA 4.831 4.831 4.850 -0.019 RESID 89 (L): CA 54.525 54.525 54.248 0.277 RESID 89 (L): CB 45.934 45.934 46.769 -0.835 RESID 89 (L): H 8.868 8.868 9.222 -0.354 RESID 90 (M): N 126.444 126.444 123.172 3.272 RESID 90 (M): HA 4.774 4.774 4.777 -0.003 RESID 90 (M): CA 54.733 54.733 55.000 -0.267 RESID 90 (M): CB 33.348 33.348 34.073 -0.725 RESID 90 (M): H 9.340 9.340 8.628 0.712 RESID 91 (L): N 126.055 126.055 120.976 5.079 RESID 91 (L): HA 4.759 4.759 4.613 0.146 RESID 91 (L): CA 52.898 52.898 54.214 -1.316 RESID 91 (L): CB 40.799 40.799 42.478 -1.679 RESID 91 (L): H 8.395 8.395 8.624 -0.229 RESID 92 (K): N 124.396 124.396 120.905 3.491 RESID 92 (K): HA 4.109 4.109 4.093 0.016 RESID 92 (K): CA 59.587 59.587 58.040 1.547 RESID 92 (K): CB 32.239 32.239 31.957 0.281 RESID 92 (K): H 8.366 8.366 8.090 0.276 RESID 93 (G): N 108.853 108.853 110.103 -1.250 RESID 93 (G): CA 45.968 45.968 44.845 1.123 RESID 93 (G): H 8.939 8.939 8.582 0.357 RESID 94 (K): N 115.629 115.629 120.696 -5.067 RESID 94 (K): HA 4.499 4.499 4.620 -0.121 RESID 94 (K): CA 54.376 54.376 54.346 0.030 RESID 94 (K): CB 33.466 33.466 35.052 -1.586 RESID 94 (K): H 7.354 7.354 7.996 -0.642 RESID 95 (N): N 115.799 115.799 123.132 -7.333 RESID 95 (N): HA 4.482 4.482 4.828 -0.346 RESID 95 (N): CA 54.504 54.504 53.762 0.742 RESID 95 (N): CB 37.098 37.098 37.765 -0.667 RESID 95 (N): H 8.106 8.106 8.932 -0.826 RESID 96 (Q): N 113.336 113.336 119.858 -6.522 RESID 96 (Q): HA 5.210 5.210 5.218 -0.008 RESID 96 (Q): CB 35.874 35.874 33.203 2.671 RESID 96 (Q): H 7.354 7.354 7.851 -0.497 RESID 97 (A): N 119.398 119.398 122.476 -3.078 RESID 97 (A): HA 4.925 4.925 4.944 -0.019 RESID 97 (A): CA 51.566 51.566 50.887 0.679 RESID 97 (A): CB 24.215 24.215 22.526 1.690 RESID 97 (A): H 8.647 8.647 8.514 0.133 RESID 98 (F): N 116.037 116.037 116.950 -0.913 RESID 98 (F): HA 5.837 5.837 5.743 0.094 RESID 98 (F): CA 55.795 55.795 56.875 -1.080 RESID 98 (F): CB 43.495 43.495 44.110 -0.615 RESID 98 (F): H 9.084 9.084 9.018 0.066 RESID 99 (I): N 118.305 118.305 113.894 4.411 RESID 99 (I): HA 4.764 4.764 4.924 -0.160 RESID 99 (I): CA 60.096 60.096 59.914 0.182 RESID 99 (I): CB 42.405 42.405 42.629 -0.224 RESID 99 (I): H 9.122 9.122 9.135 -0.013 RESID 100 (E): N 127.259 127.259 120.978 6.281 RESID 100 (E): HA 5.036 5.036 5.214 -0.178 RESID 100 (E): CA 54.651 54.651 54.720 -0.069 RESID 100 (E): CB 33.823 33.823 34.150 -0.327 RESID 100 (E): H 8.492 8.492 8.303 0.189 RESID 101 (M): N 123.186 123.186 122.197 0.989 RESID 101 (M): HA 5.744 5.744 5.022 0.722 RESID 101 (M): CA 52.032 52.032 53.300 -1.268 RESID 101 (M): CB 32.623 32.623 32.905 -0.282 RESID 101 (M): H 8.879 8.879 8.994 -0.115 RESID 102 (N): N 116.695 116.695 120.093 -3.398 RESID 102 (N): HA 4.392 4.392 4.642 -0.250 RESID 102 (N): CA 56.592 56.592 55.117 1.475 RESID 102 (N): CB 37.748 37.748 39.746 -1.998 RESID 102 (N): H 9.131 9.131 8.757 0.374 RESID 103 (T): N 104.623 104.623 110.524 -5.901 RESID 103 (T): HA 4.817 4.817 4.573 0.244 RESID 103 (T): CA 58.908 58.908 59.956 -1.048 RESID 103 (T): CB 72.994 72.994 72.300 0.694 RESID 103 (T): H 7.326 7.326 7.589 -0.263 RESID 104 (E): N 122.574 122.574 124.325 -1.751 RESID 104 (E): HA 3.933 3.933 3.992 -0.059 RESID 104 (E): CA 60.193 60.193 60.023 0.170 RESID 104 (E): CB 29.434 29.434 29.445 -0.011 RESID 104 (E): H 9.370 9.370 9.141 0.229 RESID 105 (E): N 120.124 120.124 117.992 2.132 RESID 105 (E): HA 4.203 4.203 4.168 0.035 RESID 105 (E): CA 60.277 60.277 58.973 1.304 RESID 105 (E): CB 29.233 29.233 29.071 0.162 RESID 105 (E): H 8.726 8.726 8.677 0.049 RESID 106 (A): N 124.279 124.279 123.414 0.865 RESID 106 (A): HA 4.282 4.282 4.511 -0.229 RESID 106 (A): CA 55.261 55.261 54.897 0.364 RESID 106 (A): CB 19.789 19.789 18.505 1.284 RESID 106 (A): H 8.367 8.367 8.066 0.301 RESID 107 (A): N 118.758 118.758 121.034 -2.276 RESID 107 (A): HA 4.071 4.071 4.120 -0.049 RESID 107 (A): CA 55.747 55.747 54.888 0.859 RESID 107 (A): CB 19.544 19.544 18.764 0.780 RESID 107 (A): H 7.457 7.457 7.824 -0.367 RESID 108 (N): N 116.774 116.774 116.792 -0.018 RESID 108 (N): HA 4.725 4.725 4.819 -0.094 RESID 108 (N): CB 39.644 39.644 38.502 1.141 RESID 108 (N): H 8.988 8.988 8.526 0.462 RESID 109 (T): N 116.907 116.907 116.929 -0.022 RESID 109 (T): HA 3.959 3.959 4.097 -0.138 RESID 109 (T): CA 66.836 66.836 66.252 0.584 RESID 109 (T): CB 68.762 68.762 68.669 0.093 RESID 109 (T): H 8.602 8.602 8.290 0.312 RESID 110 (M): N 123.180 123.180 122.592 0.588 RESID 110 (M): HA 2.229 2.229 3.012 -0.783 RESID 110 (M): CA 59.188 59.188 59.517 -0.329 RESID 110 (M): CB 32.869 32.869 32.350 0.519 RESID 110 (M): H 7.807 7.807 7.875 -0.068 RESID 111 (V): N 118.497 118.497 118.093 0.404 RESID 111 (V): HA 3.315 3.315 3.513 -0.198 RESID 111 (V): CA 67.388 67.388 66.465 0.923 RESID 111 (V): CB 31.339 31.339 30.983 0.356 RESID 111 (V): H 8.292 8.292 7.724 0.568 RESID 112 (N): N 118.524 118.524 118.111 0.413 RESID 112 (N): HA 4.395 4.395 4.447 -0.052 RESID 112 (N): CA 56.745 56.745 55.699 1.046 RESID 112 (N): CB 38.347 38.347 38.670 -0.323 RESID 112 (N): H 8.346 8.346 7.822 0.524 RESID 113 (Y): N 123.463 123.463 119.302 4.161 RESID 113 (Y): HA 4.102 4.102 4.338 -0.236 RESID 113 (Y): CA 62.422 62.422 61.431 0.991 RESID 113 (Y): CB 38.682 38.682 39.569 -0.887 RESID 113 (Y): H 8.316 8.316 7.492 0.824 RESID 114 (Y): N 116.024 116.024 116.785 -0.761 RESID 114 (Y): HA 5.264 5.264 4.709 0.555 RESID 114 (Y): CA 59.510 59.510 59.146 0.364 RESID 114 (Y): CB 37.319 37.319 37.362 -0.043 RESID 114 (Y): H 7.899 7.899 8.010 -0.111 RESID 115 (T): N 113.313 113.313 112.486 0.827 RESID 115 (T): HA 4.379 4.379 4.228 0.151 RESID 115 (T): CA 65.104 65.104 63.937 1.167 RESID 115 (T): CB 69.450 69.450 68.933 0.517 RESID 115 (T): H 7.654 7.654 8.106 -0.452 RESID 116 (S): N 116.083 116.083 115.049 1.034 RESID 116 (S): HA 4.577 4.577 4.646 -0.069 RESID 116 (S): CA 59.658 59.658 57.868 1.790 RESID 116 (S): CB 64.422 64.422 64.260 0.162 RESID 116 (S): H 7.377 7.377 7.687 -0.310 RESID 117 (V): N 123.276 123.276 118.213 5.063 RESID 117 (V): HA 4.154 4.154 4.587 -0.433 RESID 117 (V): CA 61.222 61.222 60.349 0.873 RESID 117 (V): CB 33.310 33.310 35.288 -1.978 RESID 117 (V): H 7.710 7.710 7.397 0.313 RESID 118 (T): N 121.250 121.250 118.208 3.042 RESID 118 (T): HA 4.572 4.572 4.636 -0.064 RESID 118 (T): CA 60.999 60.999 59.132 1.867 RESID 118 (T): CB 70.259 70.259 68.985 1.274 RESID 118 (T): H 8.060 8.060 8.282 -0.222 RESID 119 (P): HA 4.550 4.550 4.406 0.144 RESID 119 (P): CA 62.447 62.447 62.450 -0.003 RESID 119 (P): CB 30.587 30.587 31.980 -1.393 RESID 120 (V): N 117.709 117.709 120.298 -2.589 RESID 120 (V): HA 4.792 4.792 4.469 0.323 RESID 120 (V): CA 59.893 59.893 61.235 -1.342 RESID 120 (V): CB 36.046 36.046 34.311 1.735 RESID 120 (V): H 7.678 7.678 8.258 -0.580 RESID 121 (L): N 123.961 123.961 126.709 -2.748 RESID 121 (L): HA 4.614 4.614 4.787 -0.173 RESID 121 (L): CA 54.193 54.193 53.814 0.379 RESID 121 (L): CB 46.727 46.727 43.891 2.836 RESID 121 (L): H 8.483 8.483 8.493 -0.010 RESID 122 (R): N 121.964 121.964 124.170 -2.206 RESID 122 (R): HA 3.911 3.911 3.986 -0.075 RESID 122 (R): CA 56.814 56.814 57.088 -0.274 RESID 122 (R): CB 27.992 27.992 28.992 -1.000 RESID 122 (R): H 9.418 9.418 9.204 0.214 RESID 123 (G): N 102.866 102.866 102.064 0.802 RESID 123 (G): CA 45.564 45.564 44.970 0.594 RESID 123 (G): H 8.303 8.303 8.316 -0.013 RESID 124 (Q): N 122.073 122.073 120.795 1.278 RESID 124 (Q): HA 4.998 4.998 4.682 0.316 RESID 124 (Q): CA 52.147 52.147 52.343 -0.196 RESID 124 (Q): CB 30.878 30.878 29.503 1.375 RESID 124 (Q): H 8.005 8.005 7.930 0.075 RESID 125 (P): HA 4.862 4.862 5.236 -0.374 RESID 125 (P): CA 62.867 62.867 62.646 0.221 RESID 125 (P): CB 32.185 32.185 32.468 -0.283 RESID 126 (I): N 116.469 116.469 117.434 -0.965 RESID 126 (I): HA 4.572 4.572 4.346 0.226 RESID 126 (I): CA 59.106 59.106 58.795 0.311 RESID 126 (I): CB 39.955 39.955 41.162 -1.207 RESID 126 (I): H 7.609 7.609 8.017 -0.408 RESID 127 (Y): N 117.550 117.550 119.457 -1.907 RESID 127 (Y): HA 4.856 4.856 4.429 0.427 RESID 127 (Y): CA 56.912 56.912 58.534 -1.622 RESID 127 (Y): CB 41.047 41.047 39.164 1.883 RESID 127 (Y): H 7.580 7.580 8.035 -0.455 RESID 128 (I): N 122.996 122.996 119.851 3.145 RESID 128 (I): HA 4.807 4.807 4.601 0.206 RESID 128 (I): CA 59.873 59.873 59.704 0.169 RESID 128 (I): CB 40.955 40.955 41.053 -0.098 RESID 128 (I): H 8.358 8.358 8.470 -0.112 RESID 129 (Q): HA 4.633 4.633 4.637 -0.004 RESID 129 (Q): CA 54.028 54.028 53.476 0.552 RESID 130 (F): N 119.970 119.970 119.771 0.199 RESID 130 (F): HA 4.729 4.729 4.595 0.134 RESID 130 (F): CA 60.078 60.078 59.375 0.703 RESID 130 (F): CB 39.959 39.959 39.571 0.388 RESID 130 (F): H 8.854 8.854 8.557 0.297 RESID 131 (S): N 116.736 116.736 116.012 0.724 RESID 131 (S): HA 4.665 4.665 4.627 0.038 RESID 131 (S): CA 55.140 55.140 57.751 -2.611 RESID 131 (S): H 9.125 9.125 8.539 0.586 RESID 132 (N): N 123.064 123.064 119.337 3.727 RESID 132 (N): HA 4.565 4.565 4.960 -0.395 RESID 132 (N): CB 38.317 38.317 39.060 -0.743 RESID 132 (N): H 8.756 8.756 8.547 0.209 RESID 133 (H): HA 4.416 4.416 4.927 -0.511 RESID 133 (H): CB 29.742 29.742 30.968 -1.226 RESID 133 (H): H 8.692 8.692 7.624 1.068 RESID 134 (K): N 121.215 121.215 119.476 1.739 RESID 134 (K): HA 4.469 4.469 4.336 0.133 RESID 134 (K): CA 56.623 56.623 56.132 0.491 RESID 134 (K): CB 33.037 33.037 32.590 0.446 RESID 134 (K): H 8.768 8.768 8.378 0.390 RESID 135 (E): N 114.817 114.817 118.001 -3.184 RESID 135 (E): HA 4.308 4.308 4.255 0.053 RESID 135 (E): CA 54.859 54.859 56.459 -1.600 RESID 135 (E): CB 32.466 32.466 29.812 2.654 RESID 135 (E): H 7.691 7.691 8.244 -0.553 RESID 136 (L): N 122.603 122.603 121.671 0.932 RESID 136 (L): HA 4.625 4.625 4.100 0.525 RESID 136 (L): CA 53.906 53.906 55.741 -1.835 RESID 136 (L): CB 43.531 43.531 40.845 2.686 RESID 136 (L): H 8.687 8.687 8.340 0.347 RESID 137 (K): N 126.409 126.409 124.043 2.366 RESID 137 (K): HA 4.553 4.553 4.456 0.097 RESID 137 (K): CB 33.109 33.109 34.639 -1.530 RESID 137 (K): H 9.159 9.159 7.981 1.178 RESID 138 (T): HA 4.788 4.788 4.441 0.347 RESID 138 (T): CA 60.386 60.386 61.926 -1.540 RESID 138 (T): CB 70.443 70.443 69.964 0.479 RESID 138 (T): H 8.675 8.675 8.149 0.526 RESID 139 (D): N 122.044 122.044 122.344 -0.300 RESID 139 (D): HA 4.670 4.670 4.829 -0.159 RESID 139 (D): CA 54.715 54.715 54.671 0.044 RESID 139 (D): CB 41.346 41.346 41.005 0.341 RESID 139 (D): H 8.405 8.405 8.508 -0.103 RESID 140 (S): N 114.360 114.360 114.713 -0.353 RESID 140 (S): HA 4.489 4.489 4.609 -0.120 RESID 140 (S): CA 58.300 58.300 58.467 -0.167 RESID 140 (S): CB 63.512 63.512 64.137 -0.625 RESID 140 (S): H 8.279 8.279 8.098 0.181 RESID 141 (S): N 115.696 115.696 116.815 -1.119 RESID 141 (S): HA 4.500 4.500 4.804 -0.304 RESID 141 (S): CA 58.710 58.710 56.433 2.277 RESID 141 (S): CB 63.828 63.828 64.518 -0.690 RESID 141 (S): H 8.106 8.106 7.464 0.642 RESID 142 (P): HA 4.543 4.543 4.639 -0.096 RESID 142 (P): CA 64.847 64.847 63.445 1.402 RESID 142 (P): CB 32.064 32.064 32.207 -0.143 RESID 143 (N): N 116.422 116.422 119.051 -2.629 RESID 143 (N): HA 4.681 4.681 4.536 0.145 RESID 143 (N): CA 54.616 54.616 54.841 -0.225 RESID 143 (N): CB 38.645 38.645 37.751 0.894 RESID 143 (N): H 8.381 8.381 8.291 0.090 RESID 144 (Q): N 121.280 121.280 119.558 1.722 RESID 144 (Q): HA 4.402 4.402 4.180 0.222 RESID 144 (Q): CA 57.559 57.559 57.642 -0.083 RESID 144 (Q): CB 28.900 28.900 27.255 1.645 RESID 144 (Q): H 8.129 8.129 7.681 0.448 RESID 145 (A): N 123.393 123.393 122.429 0.964 RESID 145 (A): HA 4.277 4.277 4.121 0.156 RESID 145 (A): CA 55.183 55.183 54.105 1.078 RESID 145 (A): CB 18.350 18.350 18.395 -0.045 RESID 145 (A): H 8.333 8.333 7.723 0.610 RESID 146 (R): N 118.694 118.694 119.014 -0.320 RESID 146 (R): HA 4.246 4.246 4.128 0.118 RESID 146 (R): CA 58.458 58.458 57.907 0.551 RESID 146 (R): CB 30.577 30.577 29.741 0.836 RESID 146 (R): H 8.039 8.039 7.729 0.310 RESID 147 (A): N 123.975 123.975 121.581 2.394 RESID 147 (A): HA 4.115 4.115 4.221 -0.106 RESID 147 (A): CA 55.076 55.076 54.825 0.251 RESID 147 (A): CB 18.646 18.646 18.338 0.308 RESID 147 (A): H 7.927 7.927 7.706 0.221 RESID 148 (Q): N 117.223 117.223 117.345 -0.122 RESID 148 (Q): HA 4.150 4.150 4.012 0.138 RESID 148 (Q): CA 58.152 58.152 58.456 -0.304 RESID 148 (Q): CB 28.690 28.690 28.722 -0.032 RESID 148 (Q): H 8.468 8.468 7.790 0.678 RESID 149 (A): N 122.546 122.546 121.581 0.965 RESID 149 (A): HA 4.261 4.261 4.212 0.049 RESID 149 (A): CA 54.230 54.230 54.180 0.050 RESID 149 (A): CB 18.509 18.509 18.491 0.018 RESID 149 (A): H 8.126 8.126 7.426 0.700 RESID 150 (A): N 122.015 122.015 120.713 1.302 RESID 150 (A): HA 4.273 4.273 4.071 0.202 RESID 150 (A): CA 54.206 54.206 54.342 -0.136 RESID 150 (A): CB 18.731 18.731 18.688 0.043 RESID 150 (A): H 7.871 7.871 7.645 0.226 RESID 151 (L): N 119.651 119.651 117.086 2.565 RESID 151 (L): HA 4.164 4.164 3.936 0.228 RESID 151 (L): CA 57.144 57.144 56.834 0.310 RESID 151 (L): CB 42.148 42.148 41.955 0.193 RESID 151 (L): H 8.117 8.117 7.642 0.475 RESID 152 (Q): N 118.911 118.911 116.506 2.405 RESID 152 (Q): HA 4.237 4.237 4.103 0.134 RESID 152 (Q): CA 57.487 57.487 57.907 -0.420 RESID 152 (Q): CB 28.802 28.802 28.460 0.342 RESID 152 (Q): H 8.149 8.149 7.593 0.556 RESID 153 (A): N 122.168 122.168 121.991 0.177 RESID 153 (A): HA 4.295 4.295 4.230 0.065 RESID 153 (A): CA 53.784 53.784 54.355 -0.571 RESID 153 (A): CB 18.635 18.635 18.867 -0.232 RESID 153 (A): H 7.879 7.879 7.488 0.391 RESID 154 (V): N 115.440 115.440 113.453 1.987 RESID 154 (V): HA 4.172 4.172 4.066 0.106 RESID 154 (V): CA 63.139 63.139 63.465 -0.326 RESID 154 (V): CB 32.383 32.383 32.285 0.098 RESID 154 (V): H 7.651 7.651 7.309 0.342 RESID 155 (N): N 120.174 120.174 117.142 3.032 RESID 155 (N): HA 4.827 4.827 4.831 -0.004 RESID 155 (N): CA 53.906 53.906 53.211 0.695 RESID 155 (N): CB 39.085 39.085 39.532 -0.447 RESID 155 (N): H 8.178 8.178 7.753 0.425 RESID 156 (S): N 116.109 116.109 116.905 -0.796 RESID 156 (S): HA 4.422 4.422 4.458 -0.036 RESID 156 (S): CA 59.160 59.160 58.655 0.505 RESID 156 (S): CB 63.767 63.767 63.757 0.010 RESID 156 (S): H 8.276 8.276 7.768 0.508 RESID 157 (V): N 121.074 121.074 119.967 1.107 RESID 157 (V): HA 4.185 4.185 4.418 -0.233 RESID 157 (V): CA 62.718 62.718 60.891 1.827 RESID 157 (V): CB 32.638 32.638 34.260 -1.622 RESID 157 (V): H 7.964 7.964 8.120 -0.156 RESID 158 (Q): N 123.454 123.454 120.637 2.817 RESID 158 (Q): HA 4.414 4.414 4.240 0.174 RESID 158 (Q): CA 56.029 56.029 56.626 -0.597 RESID 158 (Q): CB 29.540 29.540 28.933 0.608 RESID 158 (Q): H 8.363 8.363 8.369 -0.006 RESID 159 (S): N 117.041 117.041 116.535 0.506 RESID 159 (S): HA 4.524 4.524 4.435 0.089 RESID 159 (S): CA 58.714 58.714 57.805 0.909 RESID 159 (S): CB 63.767 63.767 63.694 0.073 RESID 159 (S): H 8.308 8.308 7.811 0.497 RESID 160 (G): N 110.469 110.469 110.091 0.378 RESID 160 (G): CA 45.520 45.520 44.872 0.648 RESID 160 (G): H 8.375 8.375 8.240 0.135 RESID 161 (N): N 118.524 118.524 117.233 1.291 RESID 161 (N): HA 4.709 4.709 4.877 -0.168 RESID 161 (N): CB 39.077 39.077 39.920 -0.843 RESID 161 (N): H 8.295 8.295 8.397 -0.102 RESID 162 (L): HA 4.395 4.395 4.473 -0.078 RESID 162 (L): CA 55.363 55.363 54.901 0.462 RESID 162 (L): CB 42.458 42.458 42.512 -0.054 RESID 162 (L): H 8.192 8.192 8.140 0.052 N HA C CA CB H RESID 44 (S): ----- 0.094 ----- 0.494 0.729 ----- RESID 45 (K): 1.016 -0.044 ----- 0.375 -0.066 0.497 RESID 46 (K): -0.080 0.171 ----- 0.185 0.932 -0.544 RESID 47 (F): 3.220 0.392 ----- -0.972 1.041 0.346 RESID 48 (K): 7.963 -0.232 ----- 2.031 -2.211 0.952 RESID 49 (G): 3.390 ----- ----- 0.717 ----- -0.423 RESID 50 (D): 0.731 -0.272 ----- 0.117 -0.289 -0.100 RESID 51 (S): -0.801 -0.021 ----- -0.964 0.243 -0.873 RESID 52 (R): 3.981 0.139 ----- ----- 1.058 -0.121 RESID 53 (S): 3.078 -0.093 ----- 0.901 -1.291 0.746 RESID 54 (A): 1.609 -0.300 ----- -0.049 0.136 -0.012 RESID 55 (G): -0.878 ----- ----- 0.282 ----- -0.347 RESID 56 (V): -1.886 0.054 ----- 0.846 -2.418 0.121 RESID 57 (P): ----- 0.018 ----- 1.065 -0.052 ----- RESID 58 (S): -0.008 0.176 ----- -1.770 0.423 -0.938 RESID 59 (R): -0.203 -0.366 ----- 2.514 1.222 -0.057 RESID 60 (V): -0.799 -0.063 ----- 0.145 -1.678 1.484 RESID 61 (I): 3.292 -0.068 ----- -0.942 -2.481 0.337 RESID 62 (H): 3.769 -0.130 ----- ----- 1.161 -0.004 RESID 63 (I): 3.369 0.534 ----- -0.135 -0.364 0.154 RESID 64 (R): -3.284 0.200 ----- -0.946 0.611 0.333 RESID 65 (K): -3.354 -0.101 ----- -0.455 -1.155 0.140 RESID 66 (L): -5.862 -0.081 ----- -0.950 -0.933 0.328 RESID 67 (P): ----- 0.088 ----- -0.237 ----- ----- RESID 68 (I): 2.220 -0.159 ----- 0.402 -0.255 -0.090 RESID 69 (D): -1.335 0.136 ----- -1.535 0.035 -0.071 RESID 70 (V): -3.536 -0.024 ----- -0.496 -1.326 -0.518 RESID 71 (T): -4.129 0.256 ----- -0.636 1.625 0.060 RESID 72 (E): 1.484 -0.255 ----- 1.991 -0.131 0.815 RESID 73 (G): -2.395 ----- ----- 0.690 ----- 0.918 RESID 74 (E): 0.111 -0.154 ----- 0.709 1.662 0.098 RESID 75 (V): -0.241 -0.248 ----- 1.211 0.205 0.074 RESID 76 (I): 0.965 -0.279 ----- 2.163 0.204 1.140 RESID 77 (S): -3.129 -0.219 ----- 0.968 -0.131 -0.063 RESID 78 (L): 3.779 -0.296 ----- 0.795 0.751 -0.001 RESID 79 (G): -3.242 ----- ----- 1.039 ----- 0.327 RESID 80 (L): -3.790 -0.208 ----- 0.258 -0.237 -0.348 RESID 81 (P): ----- -0.016 ----- -0.184 -0.148 ----- RESID 82 (F): -4.286 -0.182 ----- 0.254 0.786 0.551 RESID 83 (G): 1.261 ----- ----- 1.077 ----- 0.040 RESID 84 (K): -2.870 0.190 ----- -0.653 1.153 -0.942 RESID 85 (V): -0.888 0.225 ----- -0.182 -0.279 -0.296 RESID 86 (T): -2.453 -0.221 ----- 1.775 -0.857 0.114 RESID 87 (N): -1.367 -0.187 ----- 0.354 -0.809 0.085 RESID 88 (L): -0.237 -0.022 ----- -0.478 0.625 0.198 RESID 89 (L): -0.427 -0.019 ----- 0.277 -0.835 -0.354 RESID 90 (M): 3.272 -0.003 ----- -0.267 -0.725 0.712 RESID 91 (L): 5.079 0.146 ----- -1.316 -1.679 -0.229 RESID 92 (K): 3.491 0.016 ----- 1.547 0.281 0.276 RESID 93 (G): -1.250 ----- ----- 1.123 ----- 0.357 RESID 94 (K): -5.067 -0.121 ----- 0.030 -1.586 -0.642 RESID 95 (N): -7.333 -0.346 ----- 0.742 -0.667 -0.826 RESID 96 (Q): -6.522 -0.008 ----- ----- 2.671 -0.497 RESID 97 (A): -3.078 -0.019 ----- 0.679 1.690 0.133 RESID 98 (F): -0.913 0.094 ----- -1.080 -0.615 0.066 RESID 99 (I): 4.411 -0.160 ----- 0.182 -0.224 -0.013 RESID 100 (E): 6.281 -0.178 ----- -0.069 -0.327 0.189 RESID 101 (M): 0.989 0.722 ----- -1.268 -0.282 -0.115 RESID 102 (N): -3.398 -0.250 ----- 1.475 -1.998 0.374 RESID 103 (T): -5.901 0.244 ----- -1.048 0.694 -0.263 RESID 104 (E): -1.751 -0.059 ----- 0.170 -0.011 0.229 RESID 105 (E): 2.132 0.035 ----- 1.304 0.162 0.049 RESID 106 (A): 0.865 -0.229 ----- 0.364 1.284 0.301 RESID 107 (A): -2.276 -0.049 ----- 0.859 0.780 -0.367 RESID 108 (N): -0.018 -0.094 ----- ----- 1.141 0.462 RESID 109 (T): -0.022 -0.138 ----- 0.584 0.093 0.312 RESID 110 (M): 0.588 -0.783 ----- -0.329 0.519 -0.068 RESID 111 (V): 0.404 -0.198 ----- 0.923 0.356 0.568 RESID 112 (N): 0.413 -0.052 ----- 1.046 -0.323 0.524 RESID 113 (Y): 4.161 -0.236 ----- 0.991 -0.887 0.824 RESID 114 (Y): -0.761 0.555 ----- 0.364 -0.043 -0.111 RESID 115 (T): 0.827 0.151 ----- 1.167 0.517 -0.452 RESID 116 (S): 1.034 -0.069 ----- 1.790 0.162 -0.310 RESID 117 (V): 5.063 -0.433 ----- 0.873 -1.978 0.313 RESID 118 (T): 3.042 -0.064 ----- 1.867 1.274 -0.222 RESID 119 (P): ----- 0.144 ----- -0.003 -1.393 ----- RESID 120 (V): -2.589 0.323 ----- -1.342 1.735 -0.580 RESID 121 (L): -2.748 -0.173 ----- 0.379 2.836 -0.010 RESID 122 (R): -2.206 -0.075 ----- -0.274 -1.000 0.214 RESID 123 (G): 0.802 ----- ----- 0.594 ----- -0.013 RESID 124 (Q): 1.278 0.316 ----- -0.196 1.375 0.075 RESID 125 (P): ----- -0.374 ----- 0.221 -0.283 ----- RESID 126 (I): -0.965 0.226 ----- 0.311 -1.207 -0.408 RESID 127 (Y): -1.907 0.427 ----- -1.622 1.883 -0.455 RESID 128 (I): 3.145 0.206 ----- 0.169 -0.098 -0.112 RESID 129 (Q): ----- -0.004 ----- 0.552 ----- ----- RESID 130 (F): 0.199 0.134 ----- 0.703 0.388 0.297 RESID 131 (S): 0.724 0.038 ----- -2.611 ----- 0.586 RESID 132 (N): 3.727 -0.395 ----- ----- -0.743 0.209 RESID 133 (H): ----- -0.511 ----- ----- -1.226 1.068 RESID 134 (K): 1.739 0.133 ----- 0.491 0.446 0.390 RESID 135 (E): -3.184 0.053 ----- -1.600 2.654 -0.553 RESID 136 (L): 0.932 0.525 ----- -1.835 2.686 0.347 RESID 137 (K): 2.366 0.097 ----- ----- -1.530 1.178 RESID 138 (T): ----- 0.347 ----- -1.540 0.479 0.526 RESID 139 (D): -0.300 -0.159 ----- 0.044 0.341 -0.103 RESID 140 (S): -0.353 -0.120 ----- -0.167 -0.625 0.181 RESID 141 (S): -1.119 -0.304 ----- 2.277 -0.690 0.642 RESID 142 (P): ----- -0.096 ----- 1.402 -0.143 ----- RESID 143 (N): -2.629 0.145 ----- -0.225 0.894 0.090 RESID 144 (Q): 1.722 0.222 ----- -0.083 1.645 0.448 RESID 145 (A): 0.964 0.156 ----- 1.078 -0.045 0.610 RESID 146 (R): -0.320 0.118 ----- 0.551 0.836 0.310 RESID 147 (A): 2.394 -0.106 ----- 0.251 0.308 0.221 RESID 148 (Q): -0.122 0.138 ----- -0.304 -0.032 0.678 RESID 149 (A): 0.965 0.049 ----- 0.050 0.018 0.700 RESID 150 (A): 1.302 0.202 ----- -0.136 0.043 0.226 RESID 151 (L): 2.565 0.228 ----- 0.310 0.193 0.475 RESID 152 (Q): 2.405 0.134 ----- -0.420 0.342 0.556 RESID 153 (A): 0.177 0.065 ----- -0.571 -0.232 0.391 RESID 154 (V): 1.987 0.106 ----- -0.326 0.098 0.342 RESID 155 (N): 3.032 -0.004 ----- 0.695 -0.447 0.425 RESID 156 (S): -0.796 -0.036 ----- 0.505 0.010 0.508 RESID 157 (V): 1.107 -0.233 ----- 1.827 -1.622 -0.156 RESID 158 (Q): 2.817 0.174 ----- -0.597 0.608 -0.006 RESID 159 (S): 0.506 0.089 ----- 0.909 0.073 0.497 RESID 160 (G): 0.378 ----- ----- 0.648 ----- 0.135 RESID 161 (N): 1.291 -0.168 ----- ----- -0.843 -0.102 RESID 162 (L): ----- -0.078 ----- 0.462 -0.054 0.052 DATA CS_STAT_INFO N RMS: 2.760 ppm Count: 109 Average Difference: -0.152 +/- 2.768 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 128 Average Difference: -0.011 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.990 ppm Count: 111 Average Difference: -0.228 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 1.072 ppm Count: 109 Average Difference: -0.040 +/- 1.076 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 112 Average Difference: -0.137 +/- 0.450 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 43 (D): N 121.087 121.087 121.006 0.081 RESID 43 (D): HA 4.685 4.685 4.649 0.036 RESID 43 (D): CB 41.399 41.399 41.442 -0.043 RESID 43 (D): H 8.570 8.570 8.141 0.429 RESID 44 (S): HA 4.431 4.431 4.653 -0.222 RESID 44 (S): CA 59.142 59.142 57.598 1.544 RESID 44 (S): CB 63.641 63.641 63.932 -0.291 RESID 45 (K): N 122.562 122.562 122.317 0.245 RESID 45 (K): HA 4.300 4.300 4.477 -0.177 RESID 45 (K): CA 56.486 56.486 56.813 -0.327 RESID 45 (K): CB 33.111 33.111 33.123 -0.012 RESID 45 (K): H 8.244 8.244 8.349 -0.105 RESID 46 (K): N 121.127 121.127 120.008 1.119 RESID 46 (K): HA 4.306 4.306 4.271 0.035 RESID 46 (K): CA 56.900 56.900 56.314 0.586 RESID 46 (K): CB 33.124 33.124 32.905 0.219 RESID 46 (K): H 8.047 8.047 8.310 -0.263 RESID 47 (F): N 120.886 120.886 120.746 0.140 RESID 47 (F): HA 4.654 4.654 4.332 0.322 RESID 47 (F): CA 57.787 57.787 59.460 -1.673 RESID 47 (F): CB 39.565 39.565 39.224 0.341 RESID 47 (F): H 8.164 8.164 8.039 0.125 RESID 48 (K): N 123.526 123.526 116.505 7.021 RESID 48 (K): HA 4.342 4.342 4.453 -0.111 RESID 48 (K): CA 56.796 56.796 55.168 1.628 RESID 48 (K): CB 32.662 32.662 34.305 -1.643 RESID 48 (K): H 8.210 8.210 7.537 0.673 RESID 49 (G): N 109.273 109.273 107.721 1.552 RESID 49 (G): CA 45.490 45.490 44.574 0.916 RESID 49 (G): H 7.874 7.874 8.058 -0.184 RESID 50 (D): N 120.470 120.470 119.256 1.214 RESID 50 (D): HA 4.692 4.692 4.670 0.022 RESID 50 (D): CA 54.661 54.661 54.550 0.111 RESID 50 (D): CB 41.523 41.523 42.028 -0.505 RESID 50 (D): H 8.232 8.232 8.254 -0.022 RESID 51 (S): N 116.640 116.640 114.477 2.163 RESID 51 (S): HA 4.469 4.469 4.216 0.253 RESID 51 (S): CA 58.951 58.951 60.419 -1.468 RESID 51 (S): CB 63.803 63.803 63.499 0.304 RESID 51 (S): H 8.352 8.352 8.730 -0.378 RESID 52 (R): N 122.697 122.697 118.943 3.754 RESID 52 (R): HA 4.484 4.484 4.476 0.008 RESID 52 (R): CB 30.781 30.781 31.173 -0.392 RESID 52 (R): H 8.365 8.365 7.868 0.497 RESID 53 (S): N 116.356 116.356 116.114 0.242 RESID 53 (S): HA 4.514 4.514 4.527 -0.013 RESID 53 (S): CA 58.530 58.530 57.521 1.009 RESID 53 (S): CB 63.965 63.965 64.246 -0.281 RESID 53 (S): H 8.223 8.223 7.591 0.632 RESID 54 (A): N 125.938 125.938 127.585 -1.647 RESID 54 (A): HA 4.446 4.446 4.642 -0.196 RESID 54 (A): CA 52.866 52.866 52.611 0.255 RESID 54 (A): CB 19.507 19.507 19.459 0.048 RESID 54 (A): H 8.299 8.299 8.361 -0.062 RESID 55 (G): N 107.428 107.428 107.476 -0.048 RESID 55 (G): CA 45.222 45.222 45.108 0.114 RESID 55 (G): H 8.288 8.288 7.583 0.705 RESID 56 (V): N 120.989 120.989 121.684 -0.695 RESID 56 (V): HA 4.325 4.325 4.345 -0.020 RESID 56 (V): CA 59.819 59.819 59.367 0.452 RESID 56 (V): CB 32.706 32.706 35.714 -3.008 RESID 56 (V): H 7.907 7.907 8.057 -0.150 RESID 57 (P): HA 4.532 4.532 4.560 -0.028 RESID 57 (P): CA 64.641 64.641 63.781 0.860 RESID 57 (P): CB 32.303 32.303 32.165 0.138 RESID 58 (S): N 114.115 114.115 113.379 0.736 RESID 58 (S): HA 4.627 4.627 4.558 0.069 RESID 58 (S): CA 55.867 55.867 56.806 -0.939 RESID 58 (S): CB 65.207 65.207 66.229 -1.022 RESID 58 (S): H 6.755 6.755 7.409 -0.654 RESID 59 (R): N 119.824 119.824 122.136 -2.312 RESID 59 (R): HA 4.302 4.302 4.425 -0.123 RESID 59 (R): CA 57.805 57.805 55.169 2.635 RESID 59 (R): CB 31.074 31.074 27.569 3.505 RESID 59 (R): H 8.697 8.697 8.984 -0.287 RESID 60 (V): N 119.347 119.347 122.142 -2.795 RESID 60 (V): HA 4.869 4.869 4.932 -0.063 RESID 60 (V): CA 61.650 61.650 61.904 -0.253 RESID 60 (V): CB 32.124 32.124 33.999 -1.875 RESID 60 (V): H 8.803 8.803 8.133 0.670 RESID 61 (I): N 129.046 129.046 124.904 4.142 RESID 61 (I): HA 4.588 4.588 4.622 -0.034 RESID 61 (I): CA 59.142 59.142 60.282 -1.140 RESID 61 (I): CB 40.346 40.346 42.839 -2.493 RESID 61 (I): H 9.495 9.495 9.270 0.225 RESID 62 (H): N 128.103 128.103 124.401 3.702 RESID 62 (H): HA 5.024 5.024 5.286 -0.262 RESID 62 (H): CB 34.318 34.318 33.671 0.647 RESID 62 (H): H 9.304 9.304 9.238 0.066 RESID 63 (I): N 127.360 127.360 122.600 4.760 RESID 63 (I): HA 4.783 4.783 4.599 0.184 RESID 63 (I): CA 59.605 59.605 59.564 0.041 RESID 63 (I): CB 40.247 40.247 41.231 -0.984 RESID 63 (I): H 8.587 8.587 8.107 0.480 RESID 64 (R): N 122.183 122.183 122.055 0.128 RESID 64 (R): HA 4.866 4.866 5.279 -0.413 RESID 64 (R): CA 53.976 53.976 53.938 0.039 RESID 64 (R): CB 34.097 34.097 33.970 0.127 RESID 64 (R): H 8.607 8.607 8.735 -0.128 RESID 65 (K): N 114.245 114.245 115.327 -1.082 RESID 65 (K): HA 3.837 3.837 3.909 -0.072 RESID 65 (K): CA 56.689 56.689 57.289 -0.600 RESID 65 (K): CB 29.283 29.283 30.720 -1.437 RESID 65 (K): H 8.468 8.468 8.405 0.063 RESID 66 (L): N 115.973 115.973 122.588 -6.615 RESID 66 (L): HA 4.104 4.104 4.286 -0.182 RESID 66 (L): CA 53.570 53.570 52.839 0.731 RESID 66 (L): CB 41.907 41.907 41.550 0.357 RESID 66 (L): H 7.784 7.784 7.629 0.155 RESID 67 (P): HA 4.517 4.517 4.558 -0.041 RESID 67 (P): CA 62.355 62.355 62.192 0.163 RESID 68 (I): N 121.007 121.007 120.300 0.707 RESID 68 (I): HA 3.922 3.922 3.866 0.056 RESID 68 (I): CA 63.187 63.187 63.701 -0.514 RESID 68 (I): CB 38.439 38.439 38.689 -0.250 RESID 68 (I): H 8.387 8.387 8.447 -0.060 RESID 69 (D): N 117.859 117.859 118.349 -0.490 RESID 69 (D): HA 4.578 4.578 4.452 0.126 RESID 69 (D): CA 53.588 53.588 54.981 -1.393 RESID 69 (D): CB 39.613 39.613 40.236 -0.623 RESID 69 (D): H 8.363 8.363 8.353 0.010 RESID 70 (V): N 117.787 117.787 115.007 2.780 RESID 70 (V): HA 4.051 4.051 4.325 -0.274 RESID 70 (V): CA 62.118 62.118 61.370 0.748 RESID 70 (V): CB 32.002 32.002 33.397 -1.395 RESID 70 (V): H 7.002 7.002 7.007 -0.005 RESID 71 (T): N 115.673 115.673 114.885 0.788 RESID 71 (T): HA 4.700 4.700 4.618 0.082 RESID 71 (T): CA 60.279 60.279 60.012 0.267 RESID 71 (T): CB 72.639 72.639 71.816 0.823 RESID 71 (T): H 8.138 8.138 7.913 0.225 RESID 72 (E): N 121.506 121.506 120.925 0.581 RESID 72 (E): HA 3.951 3.951 4.160 -0.209 RESID 72 (E): CA 61.505 61.505 60.154 1.351 RESID 72 (E): CB 29.110 29.110 29.299 -0.189 RESID 72 (E): H 9.653 9.653 8.742 0.911 RESID 73 (G): N 104.499 104.499 105.776 -1.277 RESID 73 (G): CA 47.190 47.190 46.276 0.914 RESID 73 (G): H 8.802 8.802 7.890 0.912 RESID 74 (E): N 121.341 121.341 122.311 -0.970 RESID 74 (E): HA 4.021 4.021 4.228 -0.207 RESID 74 (E): CA 59.269 59.269 58.619 0.650 RESID 74 (E): CB 30.860 30.860 29.592 1.268 RESID 74 (E): H 7.631 7.631 7.632 -0.001 RESID 75 (V): N 119.029 119.029 119.285 -0.256 RESID 75 (V): HA 3.503 3.503 3.739 -0.236 RESID 75 (V): CA 66.940 66.940 66.395 0.545 RESID 75 (V): CB 31.332 31.332 31.656 -0.324 RESID 75 (V): H 7.454 7.454 7.493 -0.039 RESID 76 (I): N 118.098 118.098 117.308 0.790 RESID 76 (I): HA 3.591 3.591 3.829 -0.238 RESID 76 (I): CA 66.091 66.091 64.216 1.875 RESID 76 (I): CB 38.465 38.465 38.230 0.235 RESID 76 (I): H 8.381 8.381 7.330 1.051 RESID 77 (S): N 113.730 113.730 116.767 -3.037 RESID 77 (S): HA 4.101 4.101 4.333 -0.232 RESID 77 (S): CA 62.431 62.431 61.492 0.939 RESID 77 (S): CB 63.006 63.006 63.139 -0.133 RESID 77 (S): H 7.890 7.890 7.907 -0.017 RESID 78 (L): N 119.724 119.724 117.746 1.978 RESID 78 (L): HA 4.342 4.342 4.693 -0.351 RESID 78 (L): CA 56.973 56.973 56.699 0.274 RESID 78 (L): CB 42.811 42.811 41.433 1.378 RESID 78 (L): H 7.518 7.518 7.665 -0.147 RESID 79 (G): N 102.110 102.110 105.666 -3.556 RESID 79 (G): CA 46.081 46.081 45.635 0.446 RESID 79 (G): H 7.949 7.949 7.873 0.076 RESID 80 (L): N 119.851 119.851 123.844 -3.993 RESID 80 (L): HA 4.661 4.661 4.811 -0.150 RESID 80 (L): CA 57.847 57.847 57.949 -0.102 RESID 80 (L): CB 40.388 40.388 40.595 -0.207 RESID 80 (L): H 7.163 7.163 7.340 -0.177 RESID 81 (P): HA 4.127 4.127 4.145 -0.018 RESID 81 (P): CA 64.817 64.817 64.963 -0.146 RESID 81 (P): CB 30.745 30.745 30.848 -0.103 RESID 82 (F): N 112.312 112.312 116.951 -4.639 RESID 82 (F): HA 4.491 4.491 4.678 -0.187 RESID 82 (F): CA 58.225 58.225 58.017 0.208 RESID 82 (F): CB 40.814 40.814 40.127 0.687 RESID 82 (F): H 7.780 7.780 7.260 0.520 RESID 83 (G): N 106.373 106.373 105.431 0.942 RESID 83 (G): CA 45.626 45.626 44.533 1.093 RESID 83 (G): H 7.619 7.619 7.610 0.009 RESID 84 (K): N 118.665 118.665 120.796 -2.131 RESID 84 (K): HA 4.495 4.495 4.293 0.202 RESID 84 (K): CA 55.108 55.108 56.221 -1.113 RESID 84 (K): CB 34.061 34.061 33.025 1.036 RESID 84 (K): H 7.477 7.477 8.449 -0.972 RESID 85 (V): N 126.117 126.117 126.741 -0.624 RESID 85 (V): HA 4.669 4.669 4.459 0.210 RESID 85 (V): CA 61.950 61.950 62.552 -0.602 RESID 85 (V): CB 32.297 32.297 33.340 -1.043 RESID 85 (V): H 8.229 8.229 8.425 -0.196 RESID 86 (T): N 119.090 119.090 122.162 -3.072 RESID 86 (T): HA 4.322 4.322 4.559 -0.237 RESID 86 (T): CA 62.949 62.949 61.190 1.760 RESID 86 (T): CB 68.640 68.640 69.493 -0.853 RESID 86 (T): H 9.217 9.217 9.031 0.186 RESID 87 (N): N 117.616 117.616 119.031 -1.415 RESID 87 (N): HA 4.837 4.837 5.003 -0.166 RESID 87 (N): CA 52.570 52.570 52.430 0.140 RESID 87 (N): CB 41.273 41.273 42.644 -1.371 RESID 87 (N): H 7.933 7.933 7.954 -0.021 RESID 88 (L): N 121.922 121.922 121.971 -0.049 RESID 88 (L): HA 4.994 4.994 5.025 -0.031 RESID 88 (L): CA 54.684 54.684 54.722 -0.038 RESID 88 (L): CB 46.206 46.206 45.298 0.908 RESID 88 (L): H 8.571 8.571 8.464 0.107 RESID 89 (L): N 125.206 125.206 125.713 -0.507 RESID 89 (L): HA 4.831 4.831 4.836 -0.005 RESID 89 (L): CA 54.525 54.525 54.243 0.282 RESID 89 (L): CB 45.934 45.934 46.355 -0.421 RESID 89 (L): H 8.868 8.868 9.222 -0.354 RESID 90 (M): N 126.444 126.444 124.698 1.746 RESID 90 (M): HA 4.774 4.774 4.574 0.200 RESID 90 (M): CA 54.733 54.733 54.716 0.017 RESID 90 (M): CB 33.348 33.348 32.568 0.780 RESID 90 (M): H 9.340 9.340 8.446 0.894 RESID 91 (L): N 126.055 126.055 125.386 0.669 RESID 91 (L): HA 4.759 4.759 4.538 0.221 RESID 91 (L): CA 52.898 52.898 53.810 -0.912 RESID 91 (L): CB 40.799 40.799 42.539 -1.740 RESID 91 (L): H 8.395 8.395 8.287 0.108 RESID 92 (K): N 124.396 124.396 120.471 3.925 RESID 92 (K): HA 4.109 4.109 4.152 -0.043 RESID 92 (K): CA 59.587 59.587 57.540 2.047 RESID 92 (K): CB 32.239 32.239 32.187 0.052 RESID 92 (K): H 8.366 8.366 7.935 0.431 RESID 93 (G): N 108.853 108.853 110.440 -1.587 RESID 93 (G): CA 45.968 45.968 44.956 1.012 RESID 93 (G): H 8.939 8.939 8.735 0.204 RESID 94 (K): N 115.629 115.629 119.806 -4.177 RESID 94 (K): HA 4.499 4.499 4.674 -0.175 RESID 94 (K): CA 54.376 54.376 54.674 -0.298 RESID 94 (K): CB 33.466 33.466 34.548 -1.082 RESID 94 (K): H 7.354 7.354 7.794 -0.440 RESID 95 (N): N 115.799 115.799 119.839 -4.040 RESID 95 (N): HA 4.482 4.482 5.056 -0.574 RESID 95 (N): CA 54.504 54.504 52.291 2.213 RESID 95 (N): CB 37.098 37.098 37.343 -0.245 RESID 95 (N): H 8.106 8.106 8.645 -0.539 RESID 96 (Q): N 113.336 113.336 117.690 -4.354 RESID 96 (Q): HA 5.210 5.210 5.014 0.196 RESID 96 (Q): CB 35.874 35.874 34.393 1.481 RESID 96 (Q): H 7.354 7.354 7.494 -0.140 RESID 97 (A): N 119.398 119.398 120.508 -1.110 RESID 97 (A): HA 4.925 4.925 4.972 -0.047 RESID 97 (A): CA 51.566 51.566 51.042 0.524 RESID 97 (A): CB 24.215 24.215 22.705 1.510 RESID 97 (A): H 8.647 8.647 8.358 0.289 RESID 98 (F): N 116.037 116.037 116.780 -0.743 RESID 98 (F): HA 5.837 5.837 5.702 0.135 RESID 98 (F): CA 55.795 55.795 56.716 -0.921 RESID 98 (F): CB 43.495 43.495 43.979 -0.484 RESID 98 (F): H 9.084 9.084 9.107 -0.023 RESID 99 (I): N 118.305 118.305 113.772 4.533 RESID 99 (I): HA 4.764 4.764 4.928 -0.164 RESID 99 (I): CA 60.096 60.096 59.967 0.129 RESID 99 (I): CB 42.405 42.405 42.637 -0.232 RESID 99 (I): H 9.122 9.122 9.140 -0.018 RESID 100 (E): N 127.259 127.259 121.503 5.756 RESID 100 (E): HA 5.036 5.036 5.175 -0.139 RESID 100 (E): CA 54.651 54.651 54.637 0.014 RESID 100 (E): CB 33.823 33.823 34.047 -0.224 RESID 100 (E): H 8.492 8.492 8.412 0.080 RESID 101 (M): N 123.186 123.186 122.123 1.063 RESID 101 (M): HA 5.744 5.744 4.928 0.816 RESID 101 (M): CA 52.032 52.032 53.559 -1.528 RESID 101 (M): CB 32.623 32.623 33.029 -0.406 RESID 101 (M): H 8.879 8.879 8.977 -0.098 RESID 102 (N): N 116.695 116.695 119.329 -2.634 RESID 102 (N): HA 4.392 4.392 4.671 -0.279 RESID 102 (N): CA 56.592 56.592 54.685 1.907 RESID 102 (N): CB 37.748 37.748 39.897 -2.149 RESID 102 (N): H 9.131 9.131 8.669 0.462 RESID 103 (T): N 104.623 104.623 110.592 -5.969 RESID 103 (T): HA 4.817 4.817 4.573 0.244 RESID 103 (T): CA 58.908 58.908 59.980 -1.072 RESID 103 (T): CB 72.994 72.994 72.295 0.699 RESID 103 (T): H 7.326 7.326 7.596 -0.270 RESID 104 (E): N 122.574 122.574 123.343 -0.769 RESID 104 (E): HA 3.933 3.933 4.033 -0.100 RESID 104 (E): CA 60.193 60.193 59.820 0.373 RESID 104 (E): CB 29.434 29.434 29.659 -0.225 RESID 104 (E): H 9.370 9.370 9.148 0.222 RESID 105 (E): N 120.124 120.124 118.044 2.080 RESID 105 (E): HA 4.203 4.203 4.157 0.046 RESID 105 (E): CA 60.277 60.277 58.957 1.320 RESID 105 (E): CB 29.233 29.233 29.067 0.166 RESID 105 (E): H 8.726 8.726 8.649 0.077 RESID 106 (A): N 124.279 124.279 123.375 0.904 RESID 106 (A): HA 4.282 4.282 4.492 -0.210 RESID 106 (A): CA 55.261 55.261 54.950 0.312 RESID 106 (A): CB 19.789 19.789 18.521 1.268 RESID 106 (A): H 8.367 8.367 8.040 0.327 RESID 107 (A): N 118.758 118.758 120.795 -2.037 RESID 107 (A): HA 4.071 4.071 4.132 -0.061 RESID 107 (A): CA 55.747 55.747 54.822 0.925 RESID 107 (A): CB 19.544 19.544 18.778 0.766 RESID 107 (A): H 7.457 7.457 7.888 -0.431 RESID 108 (N): N 116.774 116.774 117.299 -0.525 RESID 108 (N): HA 4.725 4.725 4.723 0.002 RESID 108 (N): CB 39.644 39.644 38.240 1.404 RESID 108 (N): H 8.988 8.988 8.554 0.434 RESID 109 (T): N 116.907 116.907 116.939 -0.032 RESID 109 (T): HA 3.959 3.959 4.093 -0.134 RESID 109 (T): CA 66.836 66.836 66.273 0.563 RESID 109 (T): CB 68.762 68.762 68.659 0.103 RESID 109 (T): H 8.602 8.602 8.079 0.523 RESID 110 (M): N 123.180 123.180 122.670 0.510 RESID 110 (M): HA 2.229 2.229 3.078 -0.849 RESID 110 (M): CA 59.188 59.188 59.546 -0.358 RESID 110 (M): CB 32.869 32.869 32.401 0.468 RESID 110 (M): H 7.807 7.807 7.893 -0.086 RESID 111 (V): N 118.497 118.497 118.156 0.341 RESID 111 (V): HA 3.315 3.315 3.532 -0.217 RESID 111 (V): CA 67.388 67.388 66.541 0.847 RESID 111 (V): CB 31.339 31.339 31.049 0.290 RESID 111 (V): H 8.292 8.292 7.811 0.481 RESID 112 (N): N 118.524 118.524 117.733 0.791 RESID 112 (N): HA 4.395 4.395 4.411 -0.016 RESID 112 (N): CA 56.745 56.745 55.596 1.149 RESID 112 (N): CB 38.347 38.347 38.617 -0.270 RESID 112 (N): H 8.346 8.346 7.935 0.411 RESID 113 (Y): N 123.463 123.463 118.500 4.963 RESID 113 (Y): HA 4.102 4.102 4.250 -0.148 RESID 113 (Y): CA 62.422 62.422 60.880 1.542 RESID 113 (Y): CB 38.682 38.682 39.415 -0.733 RESID 113 (Y): H 8.316 8.316 7.547 0.769 RESID 114 (Y): N 116.024 116.024 116.613 -0.589 RESID 114 (Y): HA 5.264 5.264 4.531 0.733 RESID 114 (Y): CA 59.510 59.510 59.107 0.403 RESID 114 (Y): CB 37.319 37.319 37.374 -0.055 RESID 114 (Y): H 7.899 7.899 7.933 -0.034 RESID 115 (T): N 113.313 113.313 112.663 0.650 RESID 115 (T): HA 4.379 4.379 4.237 0.142 RESID 115 (T): CA 65.104 65.104 63.771 1.333 RESID 115 (T): CB 69.450 69.450 68.921 0.529 RESID 115 (T): H 7.654 7.654 8.186 -0.532 RESID 116 (S): N 116.083 116.083 114.493 1.590 RESID 116 (S): HA 4.577 4.577 4.554 0.023 RESID 116 (S): CA 59.658 59.658 58.735 0.923 RESID 116 (S): CB 64.422 64.422 64.781 -0.359 RESID 116 (S): H 7.377 7.377 7.603 -0.226 RESID 117 (V): N 123.276 123.276 119.739 3.537 RESID 117 (V): HA 4.154 4.154 4.137 0.017 RESID 117 (V): CA 61.222 61.222 60.798 0.424 RESID 117 (V): CB 33.310 33.310 35.528 -2.218 RESID 117 (V): H 7.710 7.710 6.892 0.818 RESID 118 (T): N 121.250 121.250 121.409 -0.159 RESID 118 (T): HA 4.572 4.572 4.673 -0.101 RESID 118 (T): CA 60.999 60.999 58.875 2.124 RESID 118 (T): CB 70.259 70.259 69.260 1.000 RESID 118 (T): H 8.060 8.060 8.215 -0.155 RESID 119 (P): HA 4.550 4.550 4.453 0.097 RESID 119 (P): CA 62.447 62.447 62.444 0.003 RESID 119 (P): CB 30.587 30.587 31.988 -1.401 RESID 120 (V): N 117.709 117.709 120.533 -2.824 RESID 120 (V): HA 4.792 4.792 4.494 0.298 RESID 120 (V): CA 59.893 59.893 61.203 -1.310 RESID 120 (V): CB 36.046 36.046 34.101 1.945 RESID 120 (V): H 7.678 7.678 8.261 -0.583 RESID 121 (L): N 123.961 123.961 126.192 -2.231 RESID 121 (L): HA 4.614 4.614 4.724 -0.110 RESID 121 (L): CA 54.193 54.193 53.848 0.345 RESID 121 (L): CB 46.727 46.727 44.287 2.440 RESID 121 (L): H 8.483 8.483 8.634 -0.151 RESID 122 (R): N 121.964 121.964 123.308 -1.344 RESID 122 (R): HA 3.911 3.911 3.970 -0.059 RESID 122 (R): CA 56.814 56.814 57.249 -0.435 RESID 122 (R): CB 27.992 27.992 28.537 -0.545 RESID 122 (R): H 9.418 9.418 9.253 0.165 RESID 123 (G): N 102.866 102.866 102.577 0.289 RESID 123 (G): CA 45.564 45.564 44.948 0.616 RESID 123 (G): H 8.303 8.303 8.455 -0.152 RESID 124 (Q): N 122.073 122.073 120.635 1.438 RESID 124 (Q): HA 4.998 4.998 4.693 0.305 RESID 124 (Q): CA 52.147 52.147 52.305 -0.158 RESID 124 (Q): CB 30.878 30.878 29.677 1.201 RESID 124 (Q): H 8.005 8.005 8.082 -0.077 RESID 125 (P): HA 4.862 4.862 5.238 -0.376 RESID 125 (P): CA 62.867 62.867 62.728 0.139 RESID 125 (P): CB 32.185 32.185 32.392 -0.207 RESID 126 (I): N 116.469 116.469 117.645 -1.176 RESID 126 (I): HA 4.572 4.572 4.487 0.085 RESID 126 (I): CA 59.106 59.106 58.841 0.265 RESID 126 (I): CB 39.955 39.955 41.239 -1.284 RESID 126 (I): H 7.609 7.609 8.095 -0.486 RESID 127 (Y): N 117.550 117.550 119.427 -1.877 RESID 127 (Y): HA 4.856 4.856 4.447 0.409 RESID 127 (Y): CA 56.912 56.912 58.597 -1.685 RESID 127 (Y): CB 41.047 41.047 39.338 1.709 RESID 127 (Y): H 7.580 7.580 7.943 -0.363 RESID 128 (I): N 122.996 122.996 120.929 2.067 RESID 128 (I): HA 4.807 4.807 4.857 -0.050 RESID 128 (I): CA 59.873 59.873 59.317 0.556 RESID 128 (I): CB 40.955 40.955 41.475 -0.520 RESID 128 (I): H 8.358 8.358 8.517 -0.159 RESID 129 (Q): HA 4.633 4.633 4.540 0.093 RESID 129 (Q): CA 54.028 54.028 54.255 -0.227 RESID 130 (F): N 119.970 119.970 119.870 0.100 RESID 130 (F): HA 4.729 4.729 4.623 0.106 RESID 130 (F): CA 60.078 60.078 59.347 0.731 RESID 130 (F): CB 39.959 39.959 39.368 0.591 RESID 130 (F): H 8.854 8.854 8.536 0.318 RESID 131 (S): N 116.736 116.736 117.817 -1.081 RESID 131 (S): HA 4.665 4.665 4.657 0.008 RESID 131 (S): CA 55.140 55.140 57.885 -2.745 RESID 131 (S): H 9.125 9.125 8.237 0.888 RESID 132 (N): N 123.064 123.064 119.227 3.837 RESID 132 (N): HA 4.565 4.565 4.911 -0.346 RESID 132 (N): CB 38.317 38.317 39.408 -1.091 RESID 132 (N): H 8.756 8.756 8.718 0.038 RESID 133 (H): HA 4.416 4.416 4.436 -0.020 RESID 133 (H): CB 29.742 29.742 29.784 -0.042 RESID 133 (H): H 8.692 8.692 7.897 0.795 RESID 134 (K): N 121.215 121.215 115.140 6.075 RESID 134 (K): HA 4.469 4.469 3.881 0.588 RESID 134 (K): CA 56.623 56.623 57.491 -0.868 RESID 134 (K): CB 33.037 33.037 31.769 1.268 RESID 134 (K): H 8.768 8.768 8.050 0.718 RESID 135 (E): N 114.817 114.817 119.231 -4.414 RESID 135 (E): HA 4.308 4.308 4.281 0.027 RESID 135 (E): CA 54.859 54.859 56.953 -2.094 RESID 135 (E): CB 32.466 32.466 29.726 2.740 RESID 135 (E): H 7.691 7.691 8.416 -0.725 RESID 136 (L): N 122.603 122.603 122.576 0.027 RESID 136 (L): HA 4.625 4.625 4.171 0.454 RESID 136 (L): CA 53.906 53.906 56.808 -2.902 RESID 136 (L): CB 43.531 43.531 41.280 2.251 RESID 136 (L): H 8.687 8.687 8.333 0.354 RESID 137 (K): N 126.409 126.409 123.243 3.166 RESID 137 (K): HA 4.553 4.553 4.862 -0.309 RESID 137 (K): CB 33.109 33.109 35.385 -2.276 RESID 137 (K): H 9.159 9.159 8.100 1.059 RESID 138 (T): HA 4.788 4.788 4.577 0.211 RESID 138 (T): CA 60.386 60.386 61.248 -0.862 RESID 138 (T): CB 70.443 70.443 71.930 -1.487 RESID 138 (T): H 8.675 8.675 8.537 0.138 RESID 139 (D): N 122.044 122.044 122.029 0.015 RESID 139 (D): HA 4.670 4.670 4.583 0.087 RESID 139 (D): CA 54.715 54.715 55.269 -0.554 RESID 139 (D): CB 41.346 41.346 41.091 0.255 RESID 139 (D): H 8.405 8.405 8.474 -0.069 RESID 140 (S): N 114.360 114.360 115.147 -0.787 RESID 140 (S): HA 4.489 4.489 4.400 0.089 RESID 140 (S): CA 58.300 58.300 59.215 -0.915 RESID 140 (S): CB 63.512 63.512 63.320 0.192 RESID 140 (S): H 8.279 8.279 8.315 -0.036 RESID 141 (S): N 115.696 115.696 114.652 1.044 RESID 141 (S): HA 4.500 4.500 4.844 -0.344 RESID 141 (S): CA 58.710 58.710 55.773 2.938 RESID 141 (S): CB 63.828 63.828 64.310 -0.482 RESID 141 (S): H 8.106 8.106 7.431 0.675 RESID 142 (P): HA 4.543 4.543 4.428 0.115 RESID 142 (P): CA 64.847 64.847 63.705 1.142 RESID 142 (P): CB 32.064 32.064 31.768 0.296 RESID 143 (N): N 116.422 116.422 117.682 -1.260 RESID 143 (N): HA 4.681 4.681 4.449 0.232 RESID 143 (N): CA 54.616 54.616 55.014 -0.398 RESID 143 (N): CB 38.645 38.645 37.858 0.787 RESID 143 (N): H 8.381 8.381 8.028 0.353 RESID 144 (Q): N 121.280 121.280 121.452 -0.172 RESID 144 (Q): HA 4.402 4.402 3.965 0.437 RESID 144 (Q): CA 57.559 57.559 59.069 -1.510 RESID 144 (Q): CB 28.900 28.900 28.587 0.312 RESID 144 (Q): H 8.129 8.129 7.656 0.473 RESID 145 (A): N 123.393 123.393 121.076 2.317 RESID 145 (A): HA 4.277 4.277 4.179 0.098 RESID 145 (A): CA 55.183 55.183 54.224 0.959 RESID 145 (A): CB 18.350 18.350 18.545 -0.195 RESID 145 (A): H 8.333 8.333 8.005 0.328 RESID 146 (R): N 118.694 118.694 118.848 -0.154 RESID 146 (R): HA 4.246 4.246 4.379 -0.133 RESID 146 (R): CA 58.458 58.458 57.096 1.362 RESID 146 (R): CB 30.577 30.577 30.726 -0.149 RESID 146 (R): H 8.039 8.039 7.535 0.504 RESID 147 (A): N 123.975 123.975 122.721 1.254 RESID 147 (A): HA 4.115 4.115 4.237 -0.122 RESID 147 (A): CA 55.076 55.076 55.146 -0.070 RESID 147 (A): CB 18.646 18.646 18.388 0.258 RESID 147 (A): H 7.927 7.927 7.909 0.018 RESID 148 (Q): N 117.223 117.223 117.079 0.144 RESID 148 (Q): HA 4.150 4.150 4.087 0.063 RESID 148 (Q): CA 58.152 58.152 57.968 0.184 RESID 148 (Q): CB 28.690 28.690 28.377 0.313 RESID 148 (Q): H 8.468 8.468 8.166 0.302 RESID 149 (A): N 122.546 122.546 120.953 1.593 RESID 149 (A): HA 4.261 4.261 4.226 0.035 RESID 149 (A): CA 54.230 54.230 53.977 0.253 RESID 149 (A): CB 18.509 18.509 18.358 0.151 RESID 149 (A): H 8.126 8.126 8.017 0.109 RESID 150 (A): N 122.015 122.015 120.927 1.088 RESID 150 (A): HA 4.273 4.273 4.079 0.194 RESID 150 (A): CA 54.206 54.206 54.430 -0.224 RESID 150 (A): CB 18.731 18.731 18.680 0.051 RESID 150 (A): H 7.871 7.871 7.681 0.190 RESID 151 (L): N 119.651 119.651 118.080 1.571 RESID 151 (L): HA 4.164 4.164 3.969 0.195 RESID 151 (L): CA 57.144 57.144 57.222 -0.078 RESID 151 (L): CB 42.148 42.148 41.934 0.214 RESID 151 (L): H 8.117 8.117 7.658 0.459 RESID 152 (Q): N 118.911 118.911 116.067 2.844 RESID 152 (Q): HA 4.237 4.237 4.148 0.089 RESID 152 (Q): CA 57.487 57.487 57.434 0.053 RESID 152 (Q): CB 28.802 28.802 28.647 0.155 RESID 152 (Q): H 8.149 8.149 7.689 0.460 RESID 153 (A): N 122.168 122.168 122.349 -0.181 RESID 153 (A): HA 4.295 4.295 4.231 0.064 RESID 153 (A): CA 53.784 53.784 53.988 -0.204 RESID 153 (A): CB 18.635 18.635 19.452 -0.817 RESID 153 (A): H 7.879 7.879 7.769 0.110 RESID 154 (V): N 115.440 115.440 113.110 2.330 RESID 154 (V): HA 4.172 4.172 4.315 -0.143 RESID 154 (V): CA 63.139 63.139 62.503 0.636 RESID 154 (V): CB 32.383 32.383 32.631 -0.248 RESID 154 (V): H 7.651 7.651 7.214 0.437 RESID 155 (N): N 120.174 120.174 116.761 3.413 RESID 155 (N): HA 4.827 4.827 4.880 -0.053 RESID 155 (N): CA 53.906 53.906 52.411 1.495 RESID 155 (N): CB 39.085 39.085 40.780 -1.695 RESID 155 (N): H 8.178 8.178 7.565 0.613 RESID 156 (S): N 116.109 116.109 114.776 1.333 RESID 156 (S): HA 4.422 4.422 4.131 0.291 RESID 156 (S): CA 59.160 59.160 59.170 -0.010 RESID 156 (S): CB 63.767 63.767 63.595 0.172 RESID 156 (S): H 8.276 8.276 8.484 -0.208 RESID 157 (V): N 121.074 121.074 119.944 1.130 RESID 157 (V): HA 4.185 4.185 4.339 -0.154 RESID 157 (V): CA 62.718 62.718 62.120 0.598 RESID 157 (V): CB 32.638 32.638 34.185 -1.547 RESID 157 (V): H 7.964 7.964 8.471 -0.507 RESID 158 (Q): N 123.454 123.454 122.753 0.701 RESID 158 (Q): HA 4.414 4.414 4.227 0.187 RESID 158 (Q): CA 56.029 56.029 56.910 -0.881 RESID 158 (Q): CB 29.540 29.540 29.020 0.520 RESID 158 (Q): H 8.363 8.363 8.708 -0.345 RESID 159 (S): N 117.041 117.041 111.666 5.375 RESID 159 (S): HA 4.524 4.524 4.635 -0.111 RESID 159 (S): CA 58.714 58.714 57.933 0.781 RESID 159 (S): CB 63.767 63.767 64.230 -0.463 RESID 159 (S): H 8.308 8.308 7.491 0.817 RESID 160 (G): N 110.469 110.469 109.920 0.549 RESID 160 (G): CA 45.520 45.520 45.419 0.101 RESID 160 (G): H 8.375 8.375 8.666 -0.291 RESID 161 (N): N 118.524 118.524 117.822 0.702 RESID 161 (N): HA 4.709 4.709 4.597 0.112 RESID 161 (N): CB 39.077 39.077 37.594 1.483 RESID 161 (N): H 8.295 8.295 8.713 -0.418 RESID 162 (L): HA 4.395 4.395 4.645 -0.250 RESID 162 (L): CA 55.363 55.363 54.927 0.436 RESID 162 (L): CB 42.458 42.458 41.589 0.869 RESID 162 (L): H 8.192 8.192 7.496 0.696 N HA C CA CB H RESID 44 (S): ----- -0.222 ----- 1.544 -0.291 ----- RESID 45 (K): 0.245 -0.177 ----- -0.327 -0.012 -0.105 RESID 46 (K): 1.119 0.035 ----- 0.586 0.219 -0.263 RESID 47 (F): 0.140 0.322 ----- -1.673 0.341 0.125 RESID 48 (K): 7.021 -0.111 ----- 1.628 -1.643 0.673 RESID 49 (G): 1.552 ----- ----- 0.916 ----- -0.184 RESID 50 (D): 1.214 0.022 ----- 0.111 -0.505 -0.022 RESID 51 (S): 2.163 0.253 ----- -1.468 0.304 -0.378 RESID 52 (R): 3.754 0.008 ----- ----- -0.392 0.497 RESID 53 (S): 0.242 -0.013 ----- 1.009 -0.281 0.632 RESID 54 (A): -1.647 -0.196 ----- 0.255 0.048 -0.062 RESID 55 (G): -0.048 ----- ----- 0.114 ----- 0.705 RESID 56 (V): -0.695 -0.020 ----- 0.452 -3.008 -0.150 RESID 57 (P): ----- -0.028 ----- 0.860 0.138 ----- RESID 58 (S): 0.736 0.069 ----- -0.939 -1.022 -0.654 RESID 59 (R): -2.312 -0.123 ----- 2.635 3.505 -0.287 RESID 60 (V): -2.795 -0.063 ----- -0.253 -1.875 0.670 RESID 61 (I): 4.142 -0.034 ----- -1.140 -2.493 0.225 RESID 62 (H): 3.702 -0.262 ----- ----- 0.647 0.066 RESID 63 (I): 4.760 0.184 ----- 0.041 -0.984 0.480 RESID 64 (R): 0.128 -0.413 ----- 0.039 0.127 -0.128 RESID 65 (K): -1.082 -0.072 ----- -0.600 -1.437 0.063 RESID 66 (L): -6.615 -0.182 ----- 0.731 0.357 0.155 RESID 67 (P): ----- -0.041 ----- 0.163 ----- ----- RESID 68 (I): 0.707 0.056 ----- -0.514 -0.250 -0.060 RESID 69 (D): -0.490 0.126 ----- -1.393 -0.623 0.010 RESID 70 (V): 2.780 -0.274 ----- 0.748 -1.395 -0.005 RESID 71 (T): 0.788 0.082 ----- 0.267 0.823 0.225 RESID 72 (E): 0.581 -0.209 ----- 1.351 -0.189 0.911 RESID 73 (G): -1.277 ----- ----- 0.914 ----- 0.912 RESID 74 (E): -0.970 -0.207 ----- 0.650 1.268 -0.001 RESID 75 (V): -0.256 -0.236 ----- 0.545 -0.324 -0.039 RESID 76 (I): 0.790 -0.238 ----- 1.875 0.235 1.051 RESID 77 (S): -3.037 -0.232 ----- 0.939 -0.133 -0.017 RESID 78 (L): 1.978 -0.351 ----- 0.274 1.378 -0.147 RESID 79 (G): -3.556 ----- ----- 0.446 ----- 0.076 RESID 80 (L): -3.993 -0.150 ----- -0.102 -0.207 -0.177 RESID 81 (P): ----- -0.018 ----- -0.146 -0.103 ----- RESID 82 (F): -4.639 -0.187 ----- 0.208 0.687 0.520 RESID 83 (G): 0.942 ----- ----- 1.093 ----- 0.009 RESID 84 (K): -2.131 0.202 ----- -1.113 1.036 -0.972 RESID 85 (V): -0.624 0.210 ----- -0.602 -1.043 -0.196 RESID 86 (T): -3.072 -0.237 ----- 1.760 -0.853 0.186 RESID 87 (N): -1.415 -0.166 ----- 0.140 -1.371 -0.021 RESID 88 (L): -0.049 -0.031 ----- -0.038 0.908 0.107 RESID 89 (L): -0.507 -0.005 ----- 0.282 -0.421 -0.354 RESID 90 (M): 1.746 0.200 ----- 0.017 0.780 0.894 RESID 91 (L): 0.669 0.221 ----- -0.912 -1.740 0.108 RESID 92 (K): 3.925 -0.043 ----- 2.047 0.052 0.431 RESID 93 (G): -1.587 ----- ----- 1.012 ----- 0.204 RESID 94 (K): -4.177 -0.175 ----- -0.298 -1.082 -0.440 RESID 95 (N): -4.040 -0.574 ----- 2.213 -0.245 -0.539 RESID 96 (Q): -4.354 0.196 ----- ----- 1.481 -0.140 RESID 97 (A): -1.110 -0.047 ----- 0.524 1.510 0.289 RESID 98 (F): -0.743 0.135 ----- -0.921 -0.484 -0.023 RESID 99 (I): 4.533 -0.164 ----- 0.129 -0.232 -0.018 RESID 100 (E): 5.756 -0.139 ----- 0.014 -0.224 0.080 RESID 101 (M): 1.063 0.816 ----- -1.528 -0.406 -0.098 RESID 102 (N): -2.634 -0.279 ----- 1.907 -2.149 0.462 RESID 103 (T): -5.969 0.244 ----- -1.072 0.699 -0.270 RESID 104 (E): -0.769 -0.100 ----- 0.373 -0.225 0.222 RESID 105 (E): 2.080 0.046 ----- 1.320 0.166 0.077 RESID 106 (A): 0.904 -0.210 ----- 0.312 1.268 0.327 RESID 107 (A): -2.037 -0.061 ----- 0.925 0.766 -0.431 RESID 108 (N): -0.525 0.002 ----- ----- 1.404 0.434 RESID 109 (T): -0.032 -0.134 ----- 0.563 0.103 0.523 RESID 110 (M): 0.510 -0.849 ----- -0.358 0.468 -0.086 RESID 111 (V): 0.341 -0.217 ----- 0.847 0.290 0.481 RESID 112 (N): 0.791 -0.016 ----- 1.149 -0.270 0.411 RESID 113 (Y): 4.963 -0.148 ----- 1.542 -0.733 0.769 RESID 114 (Y): -0.589 0.733 ----- 0.403 -0.055 -0.034 RESID 115 (T): 0.650 0.142 ----- 1.333 0.529 -0.532 RESID 116 (S): 1.590 0.023 ----- 0.923 -0.359 -0.226 RESID 117 (V): 3.537 0.017 ----- 0.424 -2.218 0.818 RESID 118 (T): -0.159 -0.101 ----- 2.124 1.000 -0.155 RESID 119 (P): ----- 0.097 ----- 0.003 -1.401 ----- RESID 120 (V): -2.824 0.298 ----- -1.310 1.945 -0.583 RESID 121 (L): -2.231 -0.110 ----- 0.345 2.440 -0.151 RESID 122 (R): -1.344 -0.059 ----- -0.435 -0.545 0.165 RESID 123 (G): 0.289 ----- ----- 0.616 ----- -0.152 RESID 124 (Q): 1.438 0.305 ----- -0.158 1.201 -0.077 RESID 125 (P): ----- -0.376 ----- 0.139 -0.207 ----- RESID 126 (I): -1.176 0.085 ----- 0.265 -1.284 -0.486 RESID 127 (Y): -1.877 0.409 ----- -1.685 1.709 -0.363 RESID 128 (I): 2.067 -0.050 ----- 0.556 -0.520 -0.159 RESID 129 (Q): ----- 0.093 ----- -0.227 ----- ----- RESID 130 (F): 0.100 0.106 ----- 0.731 0.591 0.318 RESID 131 (S): -1.081 0.008 ----- -2.745 ----- 0.888 RESID 132 (N): 3.837 -0.346 ----- ----- -1.091 0.038 RESID 133 (H): ----- -0.020 ----- ----- -0.042 0.795 RESID 134 (K): 6.075 0.588 ----- -0.868 1.268 0.718 RESID 135 (E): -4.414 0.027 ----- -2.094 2.740 -0.725 RESID 136 (L): 0.027 0.454 ----- -2.902 2.251 0.354 RESID 137 (K): 3.166 -0.309 ----- ----- -2.276 1.059 RESID 138 (T): ----- 0.211 ----- -0.862 -1.487 0.138 RESID 139 (D): 0.015 0.087 ----- -0.554 0.255 -0.069 RESID 140 (S): -0.787 0.089 ----- -0.915 0.192 -0.036 RESID 141 (S): 1.044 -0.344 ----- 2.938 -0.482 0.675 RESID 142 (P): ----- 0.115 ----- 1.142 0.296 ----- RESID 143 (N): -1.260 0.232 ----- -0.398 0.787 0.353 RESID 144 (Q): -0.172 0.437 ----- -1.510 0.312 0.473 RESID 145 (A): 2.317 0.098 ----- 0.959 -0.195 0.328 RESID 146 (R): -0.154 -0.133 ----- 1.362 -0.149 0.504 RESID 147 (A): 1.254 -0.122 ----- -0.070 0.258 0.018 RESID 148 (Q): 0.144 0.063 ----- 0.184 0.313 0.302 RESID 149 (A): 1.593 0.035 ----- 0.253 0.151 0.109 RESID 150 (A): 1.088 0.194 ----- -0.224 0.051 0.190 RESID 151 (L): 1.571 0.195 ----- -0.078 0.214 0.459 RESID 152 (Q): 2.844 0.089 ----- 0.053 0.155 0.460 RESID 153 (A): -0.181 0.064 ----- -0.204 -0.817 0.110 RESID 154 (V): 2.330 -0.143 ----- 0.636 -0.248 0.437 RESID 155 (N): 3.413 -0.053 ----- 1.495 -1.695 0.613 RESID 156 (S): 1.333 0.291 ----- -0.010 0.172 -0.208 RESID 157 (V): 1.130 -0.154 ----- 0.598 -1.547 -0.507 RESID 158 (Q): 0.701 0.187 ----- -0.881 0.520 -0.345 RESID 159 (S): 5.375 -0.111 ----- 0.781 -0.463 0.817 RESID 160 (G): 0.549 ----- ----- 0.101 ----- -0.291 RESID 161 (N): 0.702 0.112 ----- ----- 1.483 -0.418 RESID 162 (L): ----- -0.250 ----- 0.436 0.869 0.696 DATA CS_STAT_INFO N RMS: 2.517 ppm Count: 109 Average Difference: -0.271 +/- 2.514 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 128 Average Difference: -0.016 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 111 Average Difference: -0.205 +/- 1.042 ppm DATA CS_STAT_INFO CB RMS: 1.097 ppm Count: 109 Average Difference: 0.028 +/- 1.102 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 112 Average Difference: -0.129 +/- 0.418 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 43 (D): N 121.087 121.087 115.153 5.934 RESID 43 (D): HA 4.685 4.685 4.706 -0.021 RESID 43 (D): CB 41.399 41.399 40.334 1.065 RESID 43 (D): H 8.570 8.570 8.026 0.544 RESID 44 (S): HA 4.431 4.431 4.439 -0.008 RESID 44 (S): CA 59.142 59.142 58.226 0.916 RESID 44 (S): CB 63.641 63.641 64.576 -0.935 RESID 45 (K): N 122.562 122.562 119.488 3.074 RESID 45 (K): HA 4.300 4.300 4.398 -0.098 RESID 45 (K): CA 56.486 56.486 55.859 0.626 RESID 45 (K): CB 33.111 33.111 30.400 2.711 RESID 45 (K): H 8.244 8.244 8.662 -0.418 RESID 46 (K): N 121.127 121.127 119.261 1.866 RESID 46 (K): HA 4.306 4.306 4.064 0.242 RESID 46 (K): CA 56.900 56.900 57.332 -0.432 RESID 46 (K): CB 33.124 33.124 31.473 1.651 RESID 46 (K): H 8.047 8.047 7.159 0.888 RESID 47 (F): N 120.886 120.886 116.940 3.946 RESID 47 (F): HA 4.654 4.654 4.204 0.450 RESID 47 (F): CA 57.787 57.787 59.587 -1.800 RESID 47 (F): CB 39.565 39.565 38.622 0.943 RESID 47 (F): H 8.164 8.164 8.089 0.075 RESID 48 (K): N 123.526 123.526 117.535 5.991 RESID 48 (K): HA 4.342 4.342 4.553 -0.211 RESID 48 (K): CA 56.796 56.796 54.961 1.835 RESID 48 (K): CB 32.662 32.662 34.371 -1.710 RESID 48 (K): H 8.210 8.210 7.192 1.018 RESID 49 (G): N 109.273 109.273 107.896 1.377 RESID 49 (G): CA 45.490 45.490 44.092 1.398 RESID 49 (G): H 7.874 7.874 8.319 -0.445 RESID 50 (D): N 120.470 120.470 119.232 1.238 RESID 50 (D): HA 4.692 4.692 4.606 0.086 RESID 50 (D): CA 54.661 54.661 54.303 0.358 RESID 50 (D): CB 41.523 41.523 41.674 -0.151 RESID 50 (D): H 8.232 8.232 8.221 0.011 RESID 51 (S): N 116.640 116.640 116.595 0.045 RESID 51 (S): HA 4.469 4.469 4.239 0.230 RESID 51 (S): CA 58.951 58.951 61.332 -2.381 RESID 51 (S): CB 63.803 63.803 63.279 0.524 RESID 51 (S): H 8.352 8.352 8.708 -0.356 RESID 52 (R): N 122.697 122.697 119.327 3.370 RESID 52 (R): HA 4.484 4.484 4.406 0.078 RESID 52 (R): CB 30.781 30.781 30.025 0.756 RESID 52 (R): H 8.365 8.365 8.160 0.205 RESID 53 (S): N 116.356 116.356 114.917 1.439 RESID 53 (S): HA 4.514 4.514 4.468 0.046 RESID 53 (S): CA 58.530 58.530 58.211 0.319 RESID 53 (S): CB 63.965 63.965 64.135 -0.170 RESID 53 (S): H 8.223 8.223 7.770 0.453 RESID 54 (A): N 125.938 125.938 122.122 3.816 RESID 54 (A): HA 4.446 4.446 4.779 -0.333 RESID 54 (A): CA 52.866 52.866 51.976 0.890 RESID 54 (A): CB 19.507 19.507 21.282 -1.775 RESID 54 (A): H 8.299 8.299 8.118 0.181 RESID 55 (G): N 107.428 107.428 106.988 0.440 RESID 55 (G): CA 45.222 45.222 45.344 -0.122 RESID 55 (G): H 8.288 8.288 8.548 -0.260 RESID 56 (V): N 120.989 120.989 117.060 3.929 RESID 56 (V): HA 4.325 4.325 3.982 0.343 RESID 56 (V): CA 59.819 59.819 60.793 -0.974 RESID 56 (V): CB 32.706 32.706 31.685 1.021 RESID 56 (V): H 7.907 7.907 6.985 0.922 RESID 57 (P): HA 4.532 4.532 4.592 -0.060 RESID 57 (P): CA 64.641 64.641 64.073 0.568 RESID 57 (P): CB 32.303 32.303 32.121 0.182 RESID 58 (S): N 114.115 114.115 114.624 -0.509 RESID 58 (S): HA 4.627 4.627 4.358 0.269 RESID 58 (S): CA 55.867 55.867 57.953 -2.086 RESID 58 (S): CB 65.207 65.207 64.057 1.150 RESID 58 (S): H 6.755 6.755 7.721 -0.966 RESID 59 (R): N 119.824 119.824 121.137 -1.313 RESID 59 (R): HA 4.302 4.302 4.628 -0.326 RESID 59 (R): CA 57.805 57.805 55.226 2.579 RESID 59 (R): CB 31.074 31.074 29.504 1.570 RESID 59 (R): H 8.697 8.697 8.578 0.119 RESID 60 (V): N 119.347 119.347 118.967 0.380 RESID 60 (V): HA 4.869 4.869 5.062 -0.193 RESID 60 (V): CA 61.650 61.650 60.500 1.150 RESID 60 (V): CB 32.124 32.124 35.462 -3.338 RESID 60 (V): H 8.803 8.803 7.539 1.264 RESID 61 (I): N 129.046 129.046 125.384 3.662 RESID 61 (I): HA 4.588 4.588 4.570 0.018 RESID 61 (I): CA 59.142 59.142 60.109 -0.967 RESID 61 (I): CB 40.346 40.346 42.425 -2.079 RESID 61 (I): H 9.495 9.495 9.272 0.223 RESID 62 (H): N 128.103 128.103 124.276 3.827 RESID 62 (H): HA 5.024 5.024 5.440 -0.416 RESID 62 (H): CB 34.318 34.318 33.629 0.689 RESID 62 (H): H 9.304 9.304 9.295 0.009 RESID 63 (I): N 127.360 127.360 123.199 4.161 RESID 63 (I): HA 4.783 4.783 4.447 0.336 RESID 63 (I): CA 59.605 59.605 59.748 -0.143 RESID 63 (I): CB 40.247 40.247 41.379 -1.132 RESID 63 (I): H 8.587 8.587 8.450 0.137 RESID 64 (R): N 122.183 122.183 124.272 -2.089 RESID 64 (R): HA 4.866 4.866 4.916 -0.050 RESID 64 (R): CA 53.976 53.976 54.332 -0.356 RESID 64 (R): CB 34.097 34.097 32.871 1.226 RESID 64 (R): H 8.607 8.607 8.450 0.157 RESID 65 (K): N 114.245 114.245 115.582 -1.337 RESID 65 (K): HA 3.837 3.837 3.905 -0.068 RESID 65 (K): CA 56.689 56.689 56.824 -0.135 RESID 65 (K): CB 29.283 29.283 30.081 -0.798 RESID 65 (K): H 8.468 8.468 8.434 0.034 RESID 66 (L): N 115.973 115.973 121.900 -5.927 RESID 66 (L): HA 4.104 4.104 4.169 -0.065 RESID 66 (L): CA 53.570 53.570 54.452 -0.882 RESID 66 (L): CB 41.907 41.907 42.783 -0.876 RESID 66 (L): H 7.784 7.784 7.515 0.269 RESID 67 (P): HA 4.517 4.517 4.460 0.057 RESID 67 (P): CA 62.355 62.355 62.477 -0.122 RESID 68 (I): N 121.007 121.007 119.743 1.264 RESID 68 (I): HA 3.922 3.922 4.026 -0.104 RESID 68 (I): CA 63.187 63.187 63.568 -0.381 RESID 68 (I): CB 38.439 38.439 39.029 -0.590 RESID 68 (I): H 8.387 8.387 8.445 -0.058 RESID 69 (D): N 117.859 117.859 119.363 -1.504 RESID 69 (D): HA 4.578 4.578 4.579 -0.001 RESID 69 (D): CA 53.588 53.588 55.631 -2.043 RESID 69 (D): CB 39.613 39.613 39.830 -0.217 RESID 69 (D): H 8.363 8.363 8.532 -0.169 RESID 70 (V): N 117.787 117.787 119.737 -1.950 RESID 70 (V): HA 4.051 4.051 4.085 -0.034 RESID 70 (V): CA 62.118 62.118 62.751 -0.633 RESID 70 (V): CB 32.002 32.002 33.622 -1.620 RESID 70 (V): H 7.002 7.002 7.464 -0.462 RESID 71 (T): N 115.673 115.673 120.228 -4.555 RESID 71 (T): HA 4.700 4.700 4.409 0.291 RESID 71 (T): CA 60.279 60.279 61.059 -0.780 RESID 71 (T): CB 72.639 72.639 70.634 2.005 RESID 71 (T): H 8.138 8.138 8.118 0.020 RESID 72 (E): N 121.506 121.506 119.979 1.527 RESID 72 (E): HA 3.951 3.951 4.162 -0.211 RESID 72 (E): CA 61.505 61.505 59.683 1.822 RESID 72 (E): CB 29.110 29.110 29.313 -0.203 RESID 72 (E): H 9.653 9.653 8.828 0.825 RESID 73 (G): N 104.499 104.499 106.947 -2.448 RESID 73 (G): CA 47.190 47.190 46.646 0.544 RESID 73 (G): H 8.802 8.802 7.858 0.944 RESID 74 (E): N 121.341 121.341 121.793 -0.452 RESID 74 (E): HA 4.021 4.021 4.152 -0.131 RESID 74 (E): CA 59.269 59.269 58.600 0.669 RESID 74 (E): CB 30.860 30.860 29.273 1.587 RESID 74 (E): H 7.631 7.631 7.616 0.015 RESID 75 (V): N 119.029 119.029 119.495 -0.466 RESID 75 (V): HA 3.503 3.503 3.704 -0.201 RESID 75 (V): CA 66.940 66.940 66.198 0.742 RESID 75 (V): CB 31.332 31.332 31.461 -0.129 RESID 75 (V): H 7.454 7.454 7.314 0.140 RESID 76 (I): N 118.098 118.098 117.880 0.218 RESID 76 (I): HA 3.591 3.591 3.758 -0.167 RESID 76 (I): CA 66.091 66.091 64.551 1.540 RESID 76 (I): CB 38.465 38.465 38.111 0.354 RESID 76 (I): H 8.381 8.381 7.273 1.108 RESID 77 (S): N 113.730 113.730 116.481 -2.751 RESID 77 (S): HA 4.101 4.101 4.246 -0.145 RESID 77 (S): CA 62.431 62.431 61.785 0.646 RESID 77 (S): CB 63.006 63.006 63.131 -0.125 RESID 77 (S): H 7.890 7.890 8.076 -0.186 RESID 78 (L): N 119.724 119.724 117.017 2.707 RESID 78 (L): HA 4.342 4.342 4.729 -0.387 RESID 78 (L): CA 56.973 56.973 56.054 0.919 RESID 78 (L): CB 42.811 42.811 41.910 0.901 RESID 78 (L): H 7.518 7.518 7.603 -0.085 RESID 79 (G): N 102.110 102.110 106.221 -4.111 RESID 79 (G): CA 46.081 46.081 45.834 0.248 RESID 79 (G): H 7.949 7.949 8.130 -0.181 RESID 80 (L): N 119.851 119.851 123.476 -3.625 RESID 80 (L): HA 4.661 4.661 4.993 -0.332 RESID 80 (L): CA 57.847 57.847 56.684 1.163 RESID 80 (L): CB 40.388 40.388 40.529 -0.141 RESID 80 (L): H 7.163 7.163 7.617 -0.454 RESID 81 (P): HA 4.127 4.127 4.160 -0.033 RESID 81 (P): CA 64.817 64.817 65.382 -0.565 RESID 81 (P): CB 30.745 30.745 30.424 0.321 RESID 82 (F): N 112.312 112.312 116.772 -4.460 RESID 82 (F): HA 4.491 4.491 4.580 -0.089 RESID 82 (F): CA 58.225 58.225 59.125 -0.900 RESID 82 (F): CB 40.814 40.814 39.569 1.245 RESID 82 (F): H 7.780 7.780 8.010 -0.230 RESID 83 (G): N 106.373 106.373 104.417 1.956 RESID 83 (G): CA 45.626 45.626 44.444 1.182 RESID 83 (G): H 7.619 7.619 7.257 0.362 RESID 84 (K): N 118.665 118.665 120.739 -2.074 RESID 84 (K): HA 4.495 4.495 4.282 0.213 RESID 84 (K): CA 55.108 55.108 56.113 -1.005 RESID 84 (K): CB 34.061 34.061 32.759 1.302 RESID 84 (K): H 7.477 7.477 8.333 -0.856 RESID 85 (V): N 126.117 126.117 127.758 -1.641 RESID 85 (V): HA 4.669 4.669 4.377 0.292 RESID 85 (V): CA 61.950 61.950 63.022 -1.072 RESID 85 (V): CB 32.297 32.297 33.072 -0.775 RESID 85 (V): H 8.229 8.229 8.609 -0.380 RESID 86 (T): N 119.090 119.090 122.583 -3.493 RESID 86 (T): HA 4.322 4.322 4.551 -0.229 RESID 86 (T): CA 62.949 62.949 61.017 1.932 RESID 86 (T): CB 68.640 68.640 69.198 -0.558 RESID 86 (T): H 9.217 9.217 9.069 0.148 RESID 87 (N): N 117.616 117.616 118.481 -0.865 RESID 87 (N): HA 4.837 4.837 5.029 -0.192 RESID 87 (N): CA 52.570 52.570 52.662 -0.092 RESID 87 (N): CB 41.273 41.273 42.183 -0.910 RESID 87 (N): H 7.933 7.933 7.917 0.016 RESID 88 (L): N 121.922 121.922 122.186 -0.264 RESID 88 (L): HA 4.994 4.994 4.891 0.103 RESID 88 (L): CA 54.684 54.684 55.170 -0.486 RESID 88 (L): CB 46.206 46.206 45.455 0.751 RESID 88 (L): H 8.571 8.571 8.543 0.028 RESID 89 (L): N 125.206 125.206 127.228 -2.022 RESID 89 (L): HA 4.831 4.831 4.850 -0.019 RESID 89 (L): CA 54.525 54.525 53.933 0.592 RESID 89 (L): CB 45.934 45.934 45.813 0.121 RESID 89 (L): H 8.868 8.868 9.077 -0.209 RESID 90 (M): N 126.444 126.444 124.983 1.461 RESID 90 (M): HA 4.774 4.774 4.577 0.197 RESID 90 (M): CA 54.733 54.733 54.982 -0.249 RESID 90 (M): CB 33.348 33.348 32.429 0.919 RESID 90 (M): H 9.340 9.340 8.777 0.563 RESID 91 (L): N 126.055 126.055 129.595 -3.540 RESID 91 (L): HA 4.759 4.759 4.591 0.168 RESID 91 (L): CA 52.898 52.898 53.341 -0.443 RESID 91 (L): CB 40.799 40.799 41.561 -0.762 RESID 91 (L): H 8.395 8.395 8.628 -0.233 RESID 92 (K): N 124.396 124.396 120.327 4.069 RESID 92 (K): HA 4.109 4.109 4.291 -0.182 RESID 92 (K): CA 59.587 59.587 57.846 1.741 RESID 92 (K): CB 32.239 32.239 31.480 0.759 RESID 92 (K): H 8.366 8.366 7.573 0.793 RESID 93 (G): N 108.853 108.853 106.520 2.333 RESID 93 (G): CA 45.968 45.968 45.092 0.876 RESID 93 (G): H 8.939 8.939 8.553 0.386 RESID 94 (K): N 115.629 115.629 118.231 -2.602 RESID 94 (K): HA 4.499 4.499 4.511 -0.012 RESID 94 (K): CA 54.376 54.376 54.587 -0.211 RESID 94 (K): CB 33.466 33.466 34.060 -0.594 RESID 94 (K): H 7.354 7.354 7.912 -0.558 RESID 95 (N): N 115.799 115.799 119.217 -3.418 RESID 95 (N): HA 4.482 4.482 4.845 -0.363 RESID 95 (N): CA 54.504 54.504 53.321 1.183 RESID 95 (N): CB 37.098 37.098 37.871 -0.773 RESID 95 (N): H 8.106 8.106 8.748 -0.642 RESID 96 (Q): N 113.336 113.336 118.058 -4.722 RESID 96 (Q): HA 5.210 5.210 5.230 -0.020 RESID 96 (Q): CB 35.874 35.874 34.252 1.622 RESID 96 (Q): H 7.354 7.354 7.561 -0.207 RESID 97 (A): N 119.398 119.398 120.802 -1.404 RESID 97 (A): HA 4.925 4.925 5.022 -0.097 RESID 97 (A): CA 51.566 51.566 50.849 0.717 RESID 97 (A): CB 24.215 24.215 22.738 1.477 RESID 97 (A): H 8.647 8.647 8.260 0.387 RESID 98 (F): N 116.037 116.037 117.111 -1.074 RESID 98 (F): HA 5.837 5.837 5.711 0.126 RESID 98 (F): CA 55.795 55.795 56.597 -0.802 RESID 98 (F): CB 43.495 43.495 43.991 -0.496 RESID 98 (F): H 9.084 9.084 8.615 0.469 RESID 99 (I): N 118.305 118.305 114.772 3.533 RESID 99 (I): HA 4.764 4.764 4.913 -0.149 RESID 99 (I): CA 60.096 60.096 59.977 0.119 RESID 99 (I): CB 42.405 42.405 42.221 0.184 RESID 99 (I): H 9.122 9.122 9.124 -0.002 RESID 100 (E): N 127.259 127.259 125.385 1.874 RESID 100 (E): HA 5.036 5.036 4.890 0.146 RESID 100 (E): CA 54.651 54.651 54.926 -0.275 RESID 100 (E): CB 33.823 33.823 32.655 1.168 RESID 100 (E): H 8.492 8.492 8.457 0.035 RESID 101 (M): N 123.186 123.186 125.875 -2.689 RESID 101 (M): HA 5.744 5.744 4.779 0.965 RESID 101 (M): CA 52.032 52.032 55.467 -3.435 RESID 101 (M): CB 32.623 32.623 35.056 -2.433 RESID 101 (M): H 8.879 8.879 8.918 -0.039 RESID 102 (N): N 116.695 116.695 120.281 -3.586 RESID 102 (N): HA 4.392 4.392 4.658 -0.266 RESID 102 (N): CA 56.592 56.592 55.144 1.448 RESID 102 (N): CB 37.748 37.748 40.115 -2.367 RESID 102 (N): H 9.131 9.131 9.012 0.119 RESID 103 (T): N 104.623 104.623 109.771 -5.148 RESID 103 (T): HA 4.817 4.817 4.686 0.131 RESID 103 (T): CA 58.908 58.908 59.559 -0.652 RESID 103 (T): CB 72.994 72.994 71.628 1.366 RESID 103 (T): H 7.326 7.326 7.669 -0.343 RESID 104 (E): N 122.574 122.574 125.006 -2.432 RESID 104 (E): HA 3.933 3.933 3.966 -0.033 RESID 104 (E): CA 60.193 60.193 59.960 0.233 RESID 104 (E): CB 29.434 29.434 29.443 -0.009 RESID 104 (E): H 9.370 9.370 9.163 0.207 RESID 105 (E): N 120.124 120.124 117.990 2.134 RESID 105 (E): HA 4.203 4.203 4.232 -0.029 RESID 105 (E): CA 60.277 60.277 58.717 1.560 RESID 105 (E): CB 29.233 29.233 29.193 0.040 RESID 105 (E): H 8.726 8.726 8.687 0.039 RESID 106 (A): N 124.279 124.279 123.643 0.636 RESID 106 (A): HA 4.282 4.282 4.304 -0.022 RESID 106 (A): CA 55.261 55.261 54.989 0.272 RESID 106 (A): CB 19.789 19.789 18.513 1.276 RESID 106 (A): H 8.367 8.367 8.287 0.080 RESID 107 (A): N 118.758 118.758 121.053 -2.295 RESID 107 (A): HA 4.071 4.071 4.149 -0.078 RESID 107 (A): CA 55.747 55.747 54.925 0.822 RESID 107 (A): CB 19.544 19.544 18.808 0.736 RESID 107 (A): H 7.457 7.457 8.274 -0.817 RESID 108 (N): N 116.774 116.774 116.714 0.060 RESID 108 (N): HA 4.725 4.725 4.785 -0.060 RESID 108 (N): CB 39.644 39.644 38.242 1.402 RESID 108 (N): H 8.988 8.988 8.510 0.478 RESID 109 (T): N 116.907 116.907 117.054 -0.147 RESID 109 (T): HA 3.959 3.959 4.043 -0.084 RESID 109 (T): CA 66.836 66.836 66.266 0.570 RESID 109 (T): CB 68.762 68.762 68.610 0.152 RESID 109 (T): H 8.602 8.602 8.023 0.579 RESID 110 (M): N 123.180 123.180 122.384 0.796 RESID 110 (M): HA 2.229 2.229 2.658 -0.429 RESID 110 (M): CA 59.188 59.188 59.358 -0.170 RESID 110 (M): CB 32.869 32.869 32.284 0.585 RESID 110 (M): H 7.807 7.807 7.821 -0.014 RESID 111 (V): N 118.497 118.497 118.117 0.380 RESID 111 (V): HA 3.315 3.315 3.516 -0.201 RESID 111 (V): CA 67.388 67.388 66.503 0.885 RESID 111 (V): CB 31.339 31.339 30.979 0.360 RESID 111 (V): H 8.292 8.292 7.688 0.604 RESID 112 (N): N 118.524 118.524 117.329 1.195 RESID 112 (N): HA 4.395 4.395 4.478 -0.083 RESID 112 (N): CA 56.745 56.745 55.561 1.184 RESID 112 (N): CB 38.347 38.347 38.568 -0.221 RESID 112 (N): H 8.346 8.346 7.918 0.428 RESID 113 (Y): N 123.463 123.463 119.358 4.105 RESID 113 (Y): HA 4.102 4.102 4.321 -0.219 RESID 113 (Y): CA 62.422 62.422 61.469 0.953 RESID 113 (Y): CB 38.682 38.682 39.486 -0.804 RESID 113 (Y): H 8.316 8.316 7.476 0.840 RESID 114 (Y): N 116.024 116.024 116.807 -0.783 RESID 114 (Y): HA 5.264 5.264 4.770 0.494 RESID 114 (Y): CA 59.510 59.510 59.242 0.268 RESID 114 (Y): CB 37.319 37.319 37.483 -0.165 RESID 114 (Y): H 7.899 7.899 8.002 -0.103 RESID 115 (T): N 113.313 113.313 112.640 0.673 RESID 115 (T): HA 4.379 4.379 4.236 0.143 RESID 115 (T): CA 65.104 65.104 63.853 1.251 RESID 115 (T): CB 69.450 69.450 68.843 0.607 RESID 115 (T): H 7.654 7.654 8.223 -0.569 RESID 116 (S): N 116.083 116.083 114.602 1.481 RESID 116 (S): HA 4.577 4.577 4.567 0.010 RESID 116 (S): CA 59.658 59.658 58.279 1.379 RESID 116 (S): CB 64.422 64.422 64.936 -0.514 RESID 116 (S): H 7.377 7.377 7.705 -0.328 RESID 117 (V): N 123.276 123.276 118.816 4.460 RESID 117 (V): HA 4.154 4.154 4.639 -0.485 RESID 117 (V): CA 61.222 61.222 59.890 1.332 RESID 117 (V): CB 33.310 33.310 35.423 -2.113 RESID 117 (V): H 7.710 7.710 7.484 0.226 RESID 118 (T): N 121.250 121.250 119.016 2.234 RESID 118 (T): HA 4.572 4.572 4.695 -0.123 RESID 118 (T): CA 60.999 60.999 59.663 1.336 RESID 118 (T): CB 70.259 70.259 69.073 1.186 RESID 118 (T): H 8.060 8.060 8.286 -0.226 RESID 119 (P): HA 4.550 4.550 4.526 0.024 RESID 119 (P): CA 62.447 62.447 62.388 0.059 RESID 119 (P): CB 30.587 30.587 32.271 -1.684 RESID 120 (V): N 117.709 117.709 119.061 -1.352 RESID 120 (V): HA 4.792 4.792 4.737 0.055 RESID 120 (V): CA 59.893 59.893 59.912 -0.019 RESID 120 (V): CB 36.046 36.046 34.844 1.202 RESID 120 (V): H 7.678 7.678 7.989 -0.311 RESID 121 (L): N 123.961 123.961 126.212 -2.251 RESID 121 (L): HA 4.614 4.614 4.744 -0.130 RESID 121 (L): CA 54.193 54.193 53.592 0.602 RESID 121 (L): CB 46.727 46.727 44.460 2.267 RESID 121 (L): H 8.483 8.483 8.554 -0.071 RESID 122 (R): N 121.964 121.964 124.445 -2.481 RESID 122 (R): HA 3.911 3.911 3.975 -0.064 RESID 122 (R): CA 56.814 56.814 57.121 -0.307 RESID 122 (R): CB 27.992 27.992 29.405 -1.413 RESID 122 (R): H 9.418 9.418 9.128 0.290 RESID 123 (G): N 102.866 102.866 102.446 0.420 RESID 123 (G): CA 45.564 45.564 44.899 0.665 RESID 123 (G): H 8.303 8.303 8.403 -0.100 RESID 124 (Q): N 122.073 122.073 120.085 1.988 RESID 124 (Q): HA 4.998 4.998 4.681 0.317 RESID 124 (Q): CA 52.147 52.147 52.192 -0.045 RESID 124 (Q): CB 30.878 30.878 30.045 0.833 RESID 124 (Q): H 8.005 8.005 7.953 0.052 RESID 125 (P): HA 4.862 4.862 5.214 -0.352 RESID 125 (P): CA 62.867 62.867 62.446 0.421 RESID 125 (P): CB 32.185 32.185 32.608 -0.423 RESID 126 (I): N 116.469 116.469 118.070 -1.601 RESID 126 (I): HA 4.572 4.572 4.229 0.343 RESID 126 (I): CA 59.106 59.106 58.591 0.515 RESID 126 (I): CB 39.955 39.955 41.179 -1.224 RESID 126 (I): H 7.609 7.609 8.386 -0.777 RESID 127 (Y): N 117.550 117.550 119.432 -1.882 RESID 127 (Y): HA 4.856 4.856 4.481 0.375 RESID 127 (Y): CA 56.912 56.912 58.451 -1.539 RESID 127 (Y): CB 41.047 41.047 39.229 1.818 RESID 127 (Y): H 7.580 7.580 8.189 -0.609 RESID 128 (I): N 122.996 122.996 119.872 3.124 RESID 128 (I): HA 4.807 4.807 4.775 0.032 RESID 128 (I): CA 59.873 59.873 59.286 0.587 RESID 128 (I): CB 40.955 40.955 41.431 -0.476 RESID 128 (I): H 8.358 8.358 8.463 -0.105 RESID 129 (Q): HA 4.633 4.633 4.616 0.017 RESID 129 (Q): CA 54.028 54.028 54.560 -0.532 RESID 130 (F): N 119.970 119.970 120.071 -0.101 RESID 130 (F): HA 4.729 4.729 4.629 0.100 RESID 130 (F): CA 60.078 60.078 60.410 -0.332 RESID 130 (F): CB 39.959 39.959 39.449 0.510 RESID 130 (F): H 8.854 8.854 8.755 0.099 RESID 131 (S): N 116.736 116.736 117.333 -0.597 RESID 131 (S): HA 4.665 4.665 4.758 -0.093 RESID 131 (S): CA 55.140 55.140 57.356 -2.216 RESID 131 (S): H 9.125 9.125 8.521 0.604 RESID 132 (N): N 123.064 123.064 121.549 1.515 RESID 132 (N): HA 4.565 4.565 4.680 -0.115 RESID 132 (N): CB 38.317 38.317 38.761 -0.444 RESID 132 (N): H 8.756 8.756 8.914 -0.158 RESID 133 (H): HA 4.416 4.416 4.599 -0.183 RESID 133 (H): CB 29.742 29.742 30.709 -0.967 RESID 133 (H): H 8.692 8.692 7.842 0.850 RESID 134 (K): N 121.215 121.215 119.856 1.359 RESID 134 (K): HA 4.469 4.469 4.190 0.279 RESID 134 (K): CA 56.623 56.623 57.583 -0.960 RESID 134 (K): CB 33.037 33.037 33.038 -0.001 RESID 134 (K): H 8.768 8.768 8.714 0.054 RESID 135 (E): N 114.817 114.817 113.393 1.424 RESID 135 (E): HA 4.308 4.308 4.428 -0.120 RESID 135 (E): CA 54.859 54.859 55.055 -0.196 RESID 135 (E): CB 32.466 32.466 31.501 0.965 RESID 135 (E): H 7.691 7.691 7.623 0.068 RESID 136 (L): N 122.603 122.603 121.443 1.160 RESID 136 (L): HA 4.625 4.625 4.355 0.270 RESID 136 (L): CA 53.906 53.906 54.996 -1.090 RESID 136 (L): CB 43.531 43.531 42.952 0.579 RESID 136 (L): H 8.687 8.687 8.453 0.234 RESID 137 (K): N 126.409 126.409 122.097 4.312 RESID 137 (K): HA 4.553 4.553 4.614 -0.061 RESID 137 (K): CB 33.109 33.109 34.854 -1.745 RESID 137 (K): H 9.159 9.159 8.031 1.128 RESID 138 (T): HA 4.788 4.788 4.567 0.221 RESID 138 (T): CA 60.386 60.386 61.993 -1.607 RESID 138 (T): CB 70.443 70.443 69.948 0.495 RESID 138 (T): H 8.675 8.675 8.303 0.372 RESID 139 (D): N 122.044 122.044 122.041 0.003 RESID 139 (D): HA 4.670 4.670 4.704 -0.034 RESID 139 (D): CA 54.715 54.715 53.443 1.272 RESID 139 (D): CB 41.346 41.346 42.311 -0.965 RESID 139 (D): H 8.405 8.405 8.069 0.336 RESID 140 (S): N 114.360 114.360 115.643 -1.283 RESID 140 (S): HA 4.489 4.489 4.092 0.397 RESID 140 (S): CA 58.300 58.300 59.884 -1.584 RESID 140 (S): CB 63.512 63.512 62.712 0.800 RESID 140 (S): H 8.279 8.279 8.528 -0.249 RESID 141 (S): N 115.696 115.696 118.567 -2.871 RESID 141 (S): HA 4.500 4.500 4.694 -0.194 RESID 141 (S): CA 58.710 58.710 57.197 1.513 RESID 141 (S): CB 63.828 63.828 63.586 0.242 RESID 141 (S): H 8.106 8.106 8.023 0.083 RESID 142 (P): HA 4.543 4.543 4.410 0.133 RESID 142 (P): CA 64.847 64.847 64.369 0.478 RESID 142 (P): CB 32.064 32.064 31.949 0.115 RESID 143 (N): N 116.422 116.422 117.422 -1.000 RESID 143 (N): HA 4.681 4.681 4.460 0.221 RESID 143 (N): CA 54.616 54.616 54.647 -0.031 RESID 143 (N): CB 38.645 38.645 37.915 0.730 RESID 143 (N): H 8.381 8.381 8.571 -0.190 RESID 144 (Q): N 121.280 121.280 118.033 3.247 RESID 144 (Q): HA 4.402 4.402 4.150 0.252 RESID 144 (Q): CA 57.559 57.559 58.141 -0.582 RESID 144 (Q): CB 28.900 28.900 28.281 0.619 RESID 144 (Q): H 8.129 8.129 7.599 0.530 RESID 145 (A): N 123.393 123.393 122.529 0.864 RESID 145 (A): HA 4.277 4.277 4.176 0.101 RESID 145 (A): CA 55.183 55.183 54.387 0.796 RESID 145 (A): CB 18.350 18.350 18.394 -0.044 RESID 145 (A): H 8.333 8.333 7.848 0.485 RESID 146 (R): N 118.694 118.694 117.408 1.286 RESID 146 (R): HA 4.246 4.246 4.461 -0.215 RESID 146 (R): CA 58.458 58.458 56.918 1.540 RESID 146 (R): CB 30.577 30.577 31.176 -0.599 RESID 146 (R): H 8.039 8.039 7.605 0.434 RESID 147 (A): N 123.975 123.975 122.618 1.357 RESID 147 (A): HA 4.115 4.115 4.193 -0.078 RESID 147 (A): CA 55.076 55.076 55.006 0.070 RESID 147 (A): CB 18.646 18.646 18.359 0.287 RESID 147 (A): H 7.927 7.927 7.578 0.349 RESID 148 (Q): N 117.223 117.223 118.305 -1.082 RESID 148 (Q): HA 4.150 4.150 4.096 0.054 RESID 148 (Q): CA 58.152 58.152 57.913 0.239 RESID 148 (Q): CB 28.690 28.690 28.512 0.178 RESID 148 (Q): H 8.468 8.468 7.938 0.530 RESID 149 (A): N 122.546 122.546 120.336 2.210 RESID 149 (A): HA 4.261 4.261 4.292 -0.031 RESID 149 (A): CA 54.230 54.230 53.881 0.349 RESID 149 (A): CB 18.509 18.509 18.313 0.196 RESID 149 (A): H 8.126 8.126 7.796 0.330 RESID 150 (A): N 122.015 122.015 121.453 0.562 RESID 150 (A): HA 4.273 4.273 4.065 0.208 RESID 150 (A): CA 54.206 54.206 54.409 -0.203 RESID 150 (A): CB 18.731 18.731 18.489 0.242 RESID 150 (A): H 7.871 7.871 7.941 -0.070 RESID 151 (L): N 119.651 119.651 116.162 3.489 RESID 151 (L): HA 4.164 4.164 4.068 0.096 RESID 151 (L): CA 57.144 57.144 56.207 0.937 RESID 151 (L): CB 42.148 42.148 41.764 0.384 RESID 151 (L): H 8.117 8.117 7.543 0.574 RESID 152 (Q): N 118.911 118.911 115.843 3.068 RESID 152 (Q): HA 4.237 4.237 4.213 0.024 RESID 152 (Q): CA 57.487 57.487 57.872 -0.385 RESID 152 (Q): CB 28.802 28.802 29.070 -0.268 RESID 152 (Q): H 8.149 8.149 7.559 0.590 RESID 153 (A): N 122.168 122.168 121.847 0.321 RESID 153 (A): HA 4.295 4.295 4.270 0.025 RESID 153 (A): CA 53.784 53.784 54.268 -0.484 RESID 153 (A): CB 18.635 18.635 18.844 -0.209 RESID 153 (A): H 7.879 7.879 7.517 0.362 RESID 154 (V): N 115.440 115.440 113.205 2.235 RESID 154 (V): HA 4.172 4.172 4.116 0.056 RESID 154 (V): CA 63.139 63.139 62.856 0.283 RESID 154 (V): CB 32.383 32.383 31.909 0.474 RESID 154 (V): H 7.651 7.651 7.260 0.391 RESID 155 (N): N 120.174 120.174 118.530 1.644 RESID 155 (N): HA 4.827 4.827 4.947 -0.120 RESID 155 (N): CA 53.906 53.906 53.491 0.415 RESID 155 (N): CB 39.085 39.085 39.848 -0.763 RESID 155 (N): H 8.178 8.178 7.715 0.463 RESID 156 (S): N 116.109 116.109 114.325 1.784 RESID 156 (S): HA 4.422 4.422 4.572 -0.150 RESID 156 (S): CA 59.160 59.160 57.540 1.620 RESID 156 (S): CB 63.767 63.767 65.614 -1.847 RESID 156 (S): H 8.276 8.276 7.332 0.944 RESID 157 (V): N 121.074 121.074 117.655 3.419 RESID 157 (V): HA 4.185 4.185 4.026 0.159 RESID 157 (V): CA 62.718 62.718 62.796 -0.078 RESID 157 (V): CB 32.638 32.638 31.275 1.363 RESID 157 (V): H 7.964 7.964 8.265 -0.301 RESID 158 (Q): N 123.454 123.454 115.032 8.422 RESID 158 (Q): HA 4.414 4.414 3.888 0.526 RESID 158 (Q): CA 56.029 56.029 56.690 -0.661 RESID 158 (Q): CB 29.540 29.540 26.267 3.272 RESID 158 (Q): H 8.363 8.363 7.683 0.680 RESID 159 (S): N 117.041 117.041 113.817 3.224 RESID 159 (S): HA 4.524 4.524 4.434 0.090 RESID 159 (S): CA 58.714 58.714 57.947 0.767 RESID 159 (S): CB 63.767 63.767 63.995 -0.228 RESID 159 (S): H 8.308 8.308 7.740 0.568 RESID 160 (G): N 110.469 110.469 107.208 3.261 RESID 160 (G): CA 45.520 45.520 44.789 0.731 RESID 160 (G): H 8.375 8.375 8.796 -0.421 RESID 161 (N): N 118.524 118.524 119.576 -1.052 RESID 161 (N): HA 4.709 4.709 4.726 -0.017 RESID 161 (N): CB 39.077 39.077 39.558 -0.481 RESID 161 (N): H 8.295 8.295 7.706 0.589 RESID 162 (L): HA 4.395 4.395 4.757 -0.362 RESID 162 (L): CA 55.363 55.363 54.508 0.855 RESID 162 (L): CB 42.458 42.458 43.553 -1.095 RESID 162 (L): H 8.192 8.192 7.885 0.307 N HA C CA CB H RESID 44 (S): ----- -0.008 ----- 0.916 -0.935 ----- RESID 45 (K): 3.074 -0.098 ----- 0.626 2.711 -0.418 RESID 46 (K): 1.866 0.242 ----- -0.432 1.651 0.888 RESID 47 (F): 3.946 0.450 ----- -1.800 0.943 0.075 RESID 48 (K): 5.991 -0.211 ----- 1.835 -1.710 1.018 RESID 49 (G): 1.377 ----- ----- 1.398 ----- -0.445 RESID 50 (D): 1.238 0.086 ----- 0.358 -0.151 0.011 RESID 51 (S): 0.045 0.230 ----- -2.381 0.524 -0.356 RESID 52 (R): 3.370 0.078 ----- ----- 0.756 0.205 RESID 53 (S): 1.439 0.046 ----- 0.319 -0.170 0.453 RESID 54 (A): 3.816 -0.333 ----- 0.890 -1.775 0.181 RESID 55 (G): 0.440 ----- ----- -0.122 ----- -0.260 RESID 56 (V): 3.929 0.343 ----- -0.974 1.021 0.922 RESID 57 (P): ----- -0.060 ----- 0.568 0.182 ----- RESID 58 (S): -0.509 0.269 ----- -2.086 1.150 -0.966 RESID 59 (R): -1.313 -0.326 ----- 2.579 1.570 0.119 RESID 60 (V): 0.380 -0.193 ----- 1.150 -3.338 1.264 RESID 61 (I): 3.662 0.018 ----- -0.967 -2.079 0.223 RESID 62 (H): 3.827 -0.416 ----- ----- 0.689 0.009 RESID 63 (I): 4.161 0.336 ----- -0.143 -1.132 0.137 RESID 64 (R): -2.089 -0.050 ----- -0.356 1.226 0.157 RESID 65 (K): -1.337 -0.068 ----- -0.135 -0.798 0.034 RESID 66 (L): -5.927 -0.065 ----- -0.882 -0.876 0.269 RESID 67 (P): ----- 0.057 ----- -0.122 ----- ----- RESID 68 (I): 1.264 -0.104 ----- -0.381 -0.590 -0.058 RESID 69 (D): -1.504 -0.001 ----- -2.043 -0.217 -0.169 RESID 70 (V): -1.950 -0.034 ----- -0.633 -1.620 -0.462 RESID 71 (T): -4.555 0.291 ----- -0.780 2.005 0.020 RESID 72 (E): 1.527 -0.211 ----- 1.822 -0.203 0.825 RESID 73 (G): -2.448 ----- ----- 0.544 ----- 0.944 RESID 74 (E): -0.452 -0.131 ----- 0.669 1.587 0.015 RESID 75 (V): -0.466 -0.201 ----- 0.742 -0.129 0.140 RESID 76 (I): 0.218 -0.167 ----- 1.540 0.354 1.108 RESID 77 (S): -2.751 -0.145 ----- 0.646 -0.125 -0.186 RESID 78 (L): 2.707 -0.387 ----- 0.919 0.901 -0.085 RESID 79 (G): -4.111 ----- ----- 0.248 ----- -0.181 RESID 80 (L): -3.625 -0.332 ----- 1.163 -0.141 -0.454 RESID 81 (P): ----- -0.033 ----- -0.565 0.321 ----- RESID 82 (F): -4.460 -0.089 ----- -0.900 1.245 -0.230 RESID 83 (G): 1.956 ----- ----- 1.182 ----- 0.362 RESID 84 (K): -2.074 0.213 ----- -1.005 1.302 -0.856 RESID 85 (V): -1.641 0.292 ----- -1.072 -0.775 -0.380 RESID 86 (T): -3.493 -0.229 ----- 1.932 -0.558 0.148 RESID 87 (N): -0.865 -0.192 ----- -0.092 -0.910 0.016 RESID 88 (L): -0.264 0.103 ----- -0.486 0.751 0.028 RESID 89 (L): -2.022 -0.019 ----- 0.592 0.121 -0.209 RESID 90 (M): 1.461 0.197 ----- -0.249 0.919 0.563 RESID 91 (L): -3.540 0.168 ----- -0.443 -0.762 -0.233 RESID 92 (K): 4.069 -0.182 ----- 1.741 0.759 0.793 RESID 93 (G): 2.333 ----- ----- 0.876 ----- 0.386 RESID 94 (K): -2.602 -0.012 ----- -0.211 -0.594 -0.558 RESID 95 (N): -3.418 -0.363 ----- 1.183 -0.773 -0.642 RESID 96 (Q): -4.722 -0.020 ----- ----- 1.622 -0.207 RESID 97 (A): -1.404 -0.097 ----- 0.717 1.477 0.387 RESID 98 (F): -1.074 0.126 ----- -0.802 -0.496 0.469 RESID 99 (I): 3.533 -0.149 ----- 0.119 0.184 -0.002 RESID 100 (E): 1.874 0.146 ----- -0.275 1.168 0.035 RESID 101 (M): -2.689 0.965 ----- -3.435 -2.433 -0.039 RESID 102 (N): -3.586 -0.266 ----- 1.448 -2.367 0.119 RESID 103 (T): -5.148 0.131 ----- -0.652 1.366 -0.343 RESID 104 (E): -2.432 -0.033 ----- 0.233 -0.009 0.207 RESID 105 (E): 2.134 -0.029 ----- 1.560 0.040 0.039 RESID 106 (A): 0.636 -0.022 ----- 0.272 1.276 0.080 RESID 107 (A): -2.295 -0.078 ----- 0.822 0.736 -0.817 RESID 108 (N): 0.060 -0.060 ----- ----- 1.402 0.478 RESID 109 (T): -0.147 -0.084 ----- 0.570 0.152 0.579 RESID 110 (M): 0.796 -0.429 ----- -0.170 0.585 -0.014 RESID 111 (V): 0.380 -0.201 ----- 0.885 0.360 0.604 RESID 112 (N): 1.195 -0.083 ----- 1.184 -0.221 0.428 RESID 113 (Y): 4.105 -0.219 ----- 0.953 -0.804 0.840 RESID 114 (Y): -0.783 0.494 ----- 0.268 -0.165 -0.103 RESID 115 (T): 0.673 0.143 ----- 1.251 0.607 -0.569 RESID 116 (S): 1.481 0.010 ----- 1.379 -0.514 -0.328 RESID 117 (V): 4.460 -0.485 ----- 1.332 -2.113 0.226 RESID 118 (T): 2.234 -0.123 ----- 1.336 1.186 -0.226 RESID 119 (P): ----- 0.024 ----- 0.059 -1.684 ----- RESID 120 (V): -1.352 0.055 ----- -0.019 1.202 -0.311 RESID 121 (L): -2.251 -0.130 ----- 0.602 2.267 -0.071 RESID 122 (R): -2.481 -0.064 ----- -0.307 -1.413 0.290 RESID 123 (G): 0.420 ----- ----- 0.665 ----- -0.100 RESID 124 (Q): 1.988 0.317 ----- -0.045 0.833 0.052 RESID 125 (P): ----- -0.352 ----- 0.421 -0.423 ----- RESID 126 (I): -1.601 0.343 ----- 0.515 -1.224 -0.777 RESID 127 (Y): -1.882 0.375 ----- -1.539 1.818 -0.609 RESID 128 (I): 3.124 0.032 ----- 0.587 -0.476 -0.105 RESID 129 (Q): ----- 0.017 ----- -0.532 ----- ----- RESID 130 (F): -0.101 0.100 ----- -0.332 0.510 0.099 RESID 131 (S): -0.597 -0.093 ----- -2.216 ----- 0.604 RESID 132 (N): 1.515 -0.115 ----- ----- -0.444 -0.158 RESID 133 (H): ----- -0.183 ----- ----- -0.967 0.850 RESID 134 (K): 1.359 0.279 ----- -0.960 -0.001 0.054 RESID 135 (E): 1.424 -0.120 ----- -0.196 0.965 0.068 RESID 136 (L): 1.160 0.270 ----- -1.090 0.579 0.234 RESID 137 (K): 4.312 -0.061 ----- ----- -1.745 1.128 RESID 138 (T): ----- 0.221 ----- -1.607 0.495 0.372 RESID 139 (D): 0.003 -0.034 ----- 1.272 -0.965 0.336 RESID 140 (S): -1.283 0.397 ----- -1.584 0.800 -0.249 RESID 141 (S): -2.871 -0.194 ----- 1.513 0.242 0.083 RESID 142 (P): ----- 0.133 ----- 0.478 0.115 ----- RESID 143 (N): -1.000 0.221 ----- -0.031 0.730 -0.190 RESID 144 (Q): 3.247 0.252 ----- -0.582 0.619 0.530 RESID 145 (A): 0.864 0.101 ----- 0.796 -0.044 0.485 RESID 146 (R): 1.286 -0.215 ----- 1.540 -0.599 0.434 RESID 147 (A): 1.357 -0.078 ----- 0.070 0.287 0.349 RESID 148 (Q): -1.082 0.054 ----- 0.239 0.178 0.530 RESID 149 (A): 2.210 -0.031 ----- 0.349 0.196 0.330 RESID 150 (A): 0.562 0.208 ----- -0.203 0.242 -0.070 RESID 151 (L): 3.489 0.096 ----- 0.937 0.384 0.574 RESID 152 (Q): 3.068 0.024 ----- -0.385 -0.268 0.590 RESID 153 (A): 0.321 0.025 ----- -0.484 -0.209 0.362 RESID 154 (V): 2.235 0.056 ----- 0.283 0.474 0.391 RESID 155 (N): 1.644 -0.120 ----- 0.415 -0.763 0.463 RESID 156 (S): 1.784 -0.150 ----- 1.620 -1.847 0.944 RESID 157 (V): 3.419 0.159 ----- -0.078 1.363 -0.301 RESID 158 (Q): 8.422 0.526 ----- -0.661 3.272 0.680 RESID 159 (S): 3.224 0.090 ----- 0.767 -0.228 0.568 RESID 160 (G): 3.261 ----- ----- 0.731 ----- -0.421 RESID 161 (N): -1.052 -0.017 ----- ----- -0.481 0.589 RESID 162 (L): ----- -0.362 ----- 0.855 -1.095 0.307 DATA CS_STAT_INFO N RMS: 2.710 ppm Count: 109 Average Difference: -0.404 +/- 2.693 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 128 Average Difference: -0.019 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 111 Average Difference: -0.162 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 1.137 ppm Count: 109 Average Difference: -0.084 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 112 Average Difference: -0.138 +/- 0.457 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 43 (D): N 121.087 121.087 118.736 2.351 RESID 43 (D): HA 4.685 4.685 4.543 0.142 RESID 43 (D): CB 41.399 41.399 40.914 0.485 RESID 43 (D): H 8.570 8.570 8.005 0.565 RESID 44 (S): HA 4.431 4.431 4.763 -0.332 RESID 44 (S): CA 59.142 59.142 57.804 1.338 RESID 44 (S): CB 63.641 63.641 64.288 -0.647 RESID 45 (K): N 122.562 122.562 121.846 0.716 RESID 45 (K): HA 4.300 4.300 4.552 -0.252 RESID 45 (K): CA 56.486 56.486 55.582 0.904 RESID 45 (K): CB 33.111 33.111 32.430 0.681 RESID 45 (K): H 8.244 8.244 8.723 -0.479 RESID 46 (K): N 121.127 121.127 119.657 1.470 RESID 46 (K): HA 4.306 4.306 3.786 0.520 RESID 46 (K): CA 56.900 56.900 56.987 -0.087 RESID 46 (K): CB 33.124 33.124 30.653 2.471 RESID 46 (K): H 8.047 8.047 7.581 0.466 RESID 47 (F): N 120.886 120.886 115.789 5.097 RESID 47 (F): HA 4.654 4.654 4.284 0.370 RESID 47 (F): CA 57.787 57.787 58.221 -0.434 RESID 47 (F): CB 39.565 39.565 38.625 0.940 RESID 47 (F): H 8.164 8.164 7.801 0.363 RESID 48 (K): N 123.526 123.526 117.348 6.178 RESID 48 (K): HA 4.342 4.342 4.449 -0.107 RESID 48 (K): CA 56.796 56.796 55.262 1.534 RESID 48 (K): CB 32.662 32.662 35.079 -2.417 RESID 48 (K): H 8.210 8.210 7.107 1.103 RESID 49 (G): N 109.273 109.273 107.179 2.094 RESID 49 (G): CA 45.490 45.490 45.047 0.444 RESID 49 (G): H 7.874 7.874 8.213 -0.339 RESID 50 (D): N 120.470 120.470 120.173 0.297 RESID 50 (D): HA 4.692 4.692 4.733 -0.041 RESID 50 (D): CA 54.661 54.661 54.016 0.645 RESID 50 (D): CB 41.523 41.523 42.353 -0.830 RESID 50 (D): H 8.232 8.232 8.220 0.012 RESID 51 (S): N 116.640 116.640 115.985 0.655 RESID 51 (S): HA 4.469 4.469 4.301 0.168 RESID 51 (S): CA 58.951 58.951 59.585 -0.634 RESID 51 (S): CB 63.803 63.803 63.590 0.213 RESID 51 (S): H 8.352 8.352 8.573 -0.221 RESID 52 (R): N 122.697 122.697 119.218 3.479 RESID 52 (R): HA 4.484 4.484 4.397 0.087 RESID 52 (R): CB 30.781 30.781 29.082 1.699 RESID 52 (R): H 8.365 8.365 8.045 0.320 RESID 53 (S): N 116.356 116.356 112.857 3.499 RESID 53 (S): HA 4.514 4.514 4.745 -0.231 RESID 53 (S): CA 58.530 58.530 56.838 1.692 RESID 53 (S): CB 63.965 63.965 64.878 -0.913 RESID 53 (S): H 8.223 8.223 7.411 0.812 RESID 54 (A): N 125.938 125.938 124.997 0.941 RESID 54 (A): HA 4.446 4.446 4.573 -0.127 RESID 54 (A): CA 52.866 52.866 52.835 0.031 RESID 54 (A): CB 19.507 19.507 19.034 0.473 RESID 54 (A): H 8.299 8.299 8.508 -0.209 RESID 55 (G): N 107.428 107.428 107.148 0.280 RESID 55 (G): CA 45.222 45.222 44.900 0.322 RESID 55 (G): H 8.288 8.288 7.594 0.694 RESID 56 (V): N 120.989 120.989 120.665 0.324 RESID 56 (V): HA 4.325 4.325 4.381 -0.056 RESID 56 (V): CA 59.819 59.819 58.222 1.597 RESID 56 (V): CB 32.706 32.706 34.447 -1.741 RESID 56 (V): H 7.907 7.907 7.825 0.082 RESID 57 (P): HA 4.532 4.532 4.614 -0.082 RESID 57 (P): CA 64.641 64.641 63.505 1.136 RESID 57 (P): CB 32.303 32.303 32.472 -0.169 RESID 58 (S): N 114.115 114.115 112.506 1.609 RESID 58 (S): HA 4.627 4.627 4.636 -0.009 RESID 58 (S): CA 55.867 55.867 56.587 -0.720 RESID 58 (S): CB 65.207 65.207 65.412 -0.205 RESID 58 (S): H 6.755 6.755 7.413 -0.658 RESID 59 (R): N 119.824 119.824 119.799 0.025 RESID 59 (R): HA 4.302 4.302 4.579 -0.277 RESID 59 (R): CA 57.805 57.805 55.560 2.245 RESID 59 (R): CB 31.074 31.074 28.623 2.451 RESID 59 (R): H 8.697 8.697 8.777 -0.080 RESID 60 (V): N 119.347 119.347 121.086 -1.739 RESID 60 (V): HA 4.869 4.869 5.144 -0.275 RESID 60 (V): CA 61.650 61.650 60.977 0.673 RESID 60 (V): CB 32.124 32.124 34.264 -2.140 RESID 60 (V): H 8.803 8.803 7.410 1.393 RESID 61 (I): N 129.046 129.046 126.995 2.051 RESID 61 (I): HA 4.588 4.588 4.630 -0.042 RESID 61 (I): CA 59.142 59.142 59.891 -0.749 RESID 61 (I): CB 40.346 40.346 41.964 -1.618 RESID 61 (I): H 9.495 9.495 9.002 0.493 RESID 62 (H): N 128.103 128.103 124.002 4.101 RESID 62 (H): HA 5.024 5.024 5.312 -0.288 RESID 62 (H): CB 34.318 34.318 33.814 0.504 RESID 62 (H): H 9.304 9.304 9.250 0.054 RESID 63 (I): N 127.360 127.360 120.865 6.495 RESID 63 (I): HA 4.783 4.783 4.479 0.304 RESID 63 (I): CA 59.605 59.605 58.880 0.725 RESID 63 (I): CB 40.247 40.247 41.200 -0.953 RESID 63 (I): H 8.587 8.587 8.043 0.544 RESID 64 (R): N 122.183 122.183 122.199 -0.016 RESID 64 (R): HA 4.866 4.866 5.009 -0.143 RESID 64 (R): CA 53.976 53.976 54.476 -0.500 RESID 64 (R): CB 34.097 34.097 33.846 0.251 RESID 64 (R): H 8.607 8.607 8.008 0.599 RESID 65 (K): N 114.245 114.245 116.274 -2.029 RESID 65 (K): HA 3.837 3.837 3.893 -0.056 RESID 65 (K): CA 56.689 56.689 56.973 -0.284 RESID 65 (K): CB 29.283 29.283 30.630 -1.347 RESID 65 (K): H 8.468 8.468 8.414 0.054 RESID 66 (L): N 115.973 115.973 121.804 -5.831 RESID 66 (L): HA 4.104 4.104 4.153 -0.049 RESID 66 (L): CA 53.570 53.570 54.611 -1.041 RESID 66 (L): CB 41.907 41.907 42.759 -0.852 RESID 66 (L): H 7.784 7.784 7.500 0.284 RESID 67 (P): HA 4.517 4.517 4.476 0.041 RESID 67 (P): CA 62.355 62.355 62.562 -0.207 RESID 68 (I): N 121.007 121.007 118.969 2.038 RESID 68 (I): HA 3.922 3.922 4.013 -0.091 RESID 68 (I): CA 63.187 63.187 62.646 0.541 RESID 68 (I): CB 38.439 38.439 39.225 -0.786 RESID 68 (I): H 8.387 8.387 8.410 -0.023 RESID 69 (D): N 117.859 117.859 119.832 -1.973 RESID 69 (D): HA 4.578 4.578 4.423 0.155 RESID 69 (D): CA 53.588 53.588 54.374 -0.786 RESID 69 (D): CB 39.613 39.613 40.103 -0.490 RESID 69 (D): H 8.363 8.363 8.313 0.050 RESID 70 (V): N 117.787 117.787 121.153 -3.366 RESID 70 (V): HA 4.051 4.051 4.204 -0.153 RESID 70 (V): CA 62.118 62.118 61.854 0.264 RESID 70 (V): CB 32.002 32.002 33.542 -1.540 RESID 70 (V): H 7.002 7.002 7.400 -0.398 RESID 71 (T): N 115.673 115.673 119.795 -4.122 RESID 71 (T): HA 4.700 4.700 4.508 0.192 RESID 71 (T): CA 60.279 60.279 61.024 -0.745 RESID 71 (T): CB 72.639 72.639 70.735 1.904 RESID 71 (T): H 8.138 8.138 8.806 -0.668 RESID 72 (E): N 121.506 121.506 119.381 2.125 RESID 72 (E): HA 3.951 3.951 4.354 -0.403 RESID 72 (E): CA 61.505 61.505 57.847 3.658 RESID 72 (E): CB 29.110 29.110 29.016 0.094 RESID 72 (E): H 9.653 9.653 8.807 0.846 RESID 73 (G): N 104.499 104.499 106.473 -1.974 RESID 73 (G): CA 47.190 47.190 45.395 1.796 RESID 73 (G): H 8.802 8.802 7.967 0.835 RESID 74 (E): N 121.341 121.341 122.404 -1.063 RESID 74 (E): HA 4.021 4.021 4.131 -0.110 RESID 74 (E): CA 59.269 59.269 58.819 0.450 RESID 74 (E): CB 30.860 30.860 29.659 1.201 RESID 74 (E): H 7.631 7.631 7.595 0.036 RESID 75 (V): N 119.029 119.029 119.348 -0.319 RESID 75 (V): HA 3.503 3.503 3.764 -0.261 RESID 75 (V): CA 66.940 66.940 65.382 1.558 RESID 75 (V): CB 31.332 31.332 31.922 -0.590 RESID 75 (V): H 7.454 7.454 7.252 0.202 RESID 76 (I): N 118.098 118.098 116.106 1.992 RESID 76 (I): HA 3.591 3.591 3.879 -0.288 RESID 76 (I): CA 66.091 66.091 63.611 2.480 RESID 76 (I): CB 38.465 38.465 38.027 0.438 RESID 76 (I): H 8.381 8.381 7.445 0.936 RESID 77 (S): N 113.730 113.730 117.153 -3.423 RESID 77 (S): HA 4.101 4.101 4.266 -0.165 RESID 77 (S): CA 62.431 62.431 61.383 1.048 RESID 77 (S): CB 63.006 63.006 63.159 -0.153 RESID 77 (S): H 7.890 7.890 7.938 -0.048 RESID 78 (L): N 119.724 119.724 117.753 1.971 RESID 78 (L): HA 4.342 4.342 4.619 -0.277 RESID 78 (L): CA 56.973 56.973 56.784 0.189 RESID 78 (L): CB 42.811 42.811 41.453 1.357 RESID 78 (L): H 7.518 7.518 7.638 -0.120 RESID 79 (G): N 102.110 102.110 105.526 -3.416 RESID 79 (G): CA 46.081 46.081 45.724 0.357 RESID 79 (G): H 7.949 7.949 7.950 -0.001 RESID 80 (L): N 119.851 119.851 123.540 -3.689 RESID 80 (L): HA 4.661 4.661 4.914 -0.253 RESID 80 (L): CA 57.847 57.847 57.203 0.644 RESID 80 (L): CB 40.388 40.388 40.766 -0.377 RESID 80 (L): H 7.163 7.163 7.477 -0.314 RESID 81 (P): HA 4.127 4.127 4.144 -0.017 RESID 81 (P): CA 64.817 64.817 65.361 -0.543 RESID 81 (P): CB 30.745 30.745 30.810 -0.065 RESID 82 (F): N 112.312 112.312 116.530 -4.218 RESID 82 (F): HA 4.491 4.491 4.666 -0.175 RESID 82 (F): CA 58.225 58.225 57.700 0.525 RESID 82 (F): CB 40.814 40.814 39.596 1.218 RESID 82 (F): H 7.780 7.780 7.643 0.137 RESID 83 (G): N 106.373 106.373 105.663 0.710 RESID 83 (G): CA 45.626 45.626 44.274 1.352 RESID 83 (G): H 7.619 7.619 7.511 0.108 RESID 84 (K): N 118.665 118.665 120.514 -1.849 RESID 84 (K): HA 4.495 4.495 4.466 0.029 RESID 84 (K): CA 55.108 55.108 56.162 -1.054 RESID 84 (K): CB 34.061 34.061 32.899 1.162 RESID 84 (K): H 7.477 7.477 8.244 -0.767 RESID 85 (V): N 126.117 126.117 126.291 -0.174 RESID 85 (V): HA 4.669 4.669 4.427 0.242 RESID 85 (V): CA 61.950 61.950 62.473 -0.523 RESID 85 (V): CB 32.297 32.297 33.139 -0.842 RESID 85 (V): H 8.229 8.229 8.904 -0.675 RESID 86 (T): N 119.090 119.090 120.489 -1.399 RESID 86 (T): HA 4.322 4.322 4.542 -0.220 RESID 86 (T): CA 62.949 62.949 61.002 1.947 RESID 86 (T): CB 68.640 68.640 69.863 -1.223 RESID 86 (T): H 9.217 9.217 8.990 0.227 RESID 87 (N): N 117.616 117.616 119.789 -2.173 RESID 87 (N): HA 4.837 4.837 5.028 -0.191 RESID 87 (N): CA 52.570 52.570 52.409 0.161 RESID 87 (N): CB 41.273 41.273 42.697 -1.423 RESID 87 (N): H 7.933 7.933 7.946 -0.013 RESID 88 (L): N 121.922 121.922 122.199 -0.277 RESID 88 (L): HA 4.994 4.994 5.005 -0.011 RESID 88 (L): CA 54.684 54.684 54.637 0.047 RESID 88 (L): CB 46.206 46.206 45.355 0.851 RESID 88 (L): H 8.571 8.571 8.457 0.115 RESID 89 (L): N 125.206 125.206 125.799 -0.593 RESID 89 (L): HA 4.831 4.831 4.823 0.008 RESID 89 (L): CA 54.525 54.525 54.274 0.251 RESID 89 (L): CB 45.934 45.934 46.432 -0.498 RESID 89 (L): H 8.868 8.868 9.149 -0.281 RESID 90 (M): N 126.444 126.444 123.862 2.582 RESID 90 (M): HA 4.774 4.774 4.675 0.099 RESID 90 (M): CA 54.733 54.733 54.897 -0.164 RESID 90 (M): CB 33.348 33.348 34.228 -0.880 RESID 90 (M): H 9.340 9.340 8.616 0.724 RESID 91 (L): N 126.055 126.055 125.509 0.546 RESID 91 (L): HA 4.759 4.759 4.521 0.238 RESID 91 (L): CA 52.898 52.898 53.036 -0.138 RESID 91 (L): CB 40.799 40.799 41.989 -1.190 RESID 91 (L): H 8.395 8.395 8.445 -0.050 RESID 92 (K): N 124.396 124.396 121.108 3.288 RESID 92 (K): HA 4.109 4.109 4.034 0.075 RESID 92 (K): CA 59.587 59.587 58.075 1.512 RESID 92 (K): CB 32.239 32.239 32.087 0.152 RESID 92 (K): H 8.366 8.366 7.420 0.946 RESID 93 (G): N 108.853 108.853 109.213 -0.360 RESID 93 (G): CA 45.968 45.968 44.752 1.216 RESID 93 (G): H 8.939 8.939 8.508 0.431 RESID 94 (K): N 115.629 115.629 120.500 -4.871 RESID 94 (K): HA 4.499 4.499 4.645 -0.146 RESID 94 (K): CA 54.376 54.376 54.423 -0.047 RESID 94 (K): CB 33.466 33.466 35.092 -1.626 RESID 94 (K): H 7.354 7.354 8.066 -0.712 RESID 95 (N): N 115.799 115.799 122.778 -6.979 RESID 95 (N): HA 4.482 4.482 4.723 -0.241 RESID 95 (N): CA 54.504 54.504 53.878 0.626 RESID 95 (N): CB 37.098 37.098 37.786 -0.688 RESID 95 (N): H 8.106 8.106 8.971 -0.865 RESID 96 (Q): N 113.336 113.336 117.728 -4.392 RESID 96 (Q): HA 5.210 5.210 4.918 0.292 RESID 96 (Q): CB 35.874 35.874 34.406 1.468 RESID 96 (Q): H 7.354 7.354 8.080 -0.726 RESID 97 (A): N 119.398 119.398 121.006 -1.608 RESID 97 (A): HA 4.925 4.925 5.117 -0.192 RESID 97 (A): CA 51.566 51.566 50.792 0.774 RESID 97 (A): CB 24.215 24.215 22.740 1.475 RESID 97 (A): H 8.647 8.647 7.931 0.716 RESID 98 (F): N 116.037 116.037 116.180 -0.143 RESID 98 (F): HA 5.837 5.837 5.732 0.105 RESID 98 (F): CA 55.795 55.795 56.891 -1.095 RESID 98 (F): CB 43.495 43.495 44.094 -0.599 RESID 98 (F): H 9.084 9.084 9.078 0.006 RESID 99 (I): N 118.305 118.305 113.920 4.385 RESID 99 (I): HA 4.764 4.764 4.909 -0.145 RESID 99 (I): CA 60.096 60.096 60.039 0.057 RESID 99 (I): CB 42.405 42.405 42.648 -0.242 RESID 99 (I): H 9.122 9.122 9.026 0.096 RESID 100 (E): N 127.259 127.259 121.657 5.602 RESID 100 (E): HA 5.036 5.036 5.333 -0.297 RESID 100 (E): CA 54.651 54.651 54.523 0.128 RESID 100 (E): CB 33.823 33.823 34.308 -0.485 RESID 100 (E): H 8.492 8.492 8.579 -0.087 RESID 101 (M): N 123.186 123.186 122.882 0.304 RESID 101 (M): HA 5.744 5.744 5.006 0.738 RESID 101 (M): CA 52.032 52.032 54.946 -2.914 RESID 101 (M): CB 32.623 32.623 34.766 -2.143 RESID 101 (M): H 8.879 8.879 8.562 0.317 RESID 102 (N): N 116.695 116.695 119.699 -3.004 RESID 102 (N): HA 4.392 4.392 4.593 -0.201 RESID 102 (N): CA 56.592 56.592 55.127 1.465 RESID 102 (N): CB 37.748 37.748 39.462 -1.714 RESID 102 (N): H 9.131 9.131 8.891 0.240 RESID 103 (T): N 104.623 104.623 110.871 -6.248 RESID 103 (T): HA 4.817 4.817 4.541 0.276 RESID 103 (T): CA 58.908 58.908 60.218 -1.310 RESID 103 (T): CB 72.994 72.994 72.162 0.832 RESID 103 (T): H 7.326 7.326 7.644 -0.318 RESID 104 (E): N 122.574 122.574 124.484 -1.910 RESID 104 (E): HA 3.933 3.933 3.965 -0.032 RESID 104 (E): CA 60.193 60.193 59.959 0.234 RESID 104 (E): CB 29.434 29.434 29.483 -0.049 RESID 104 (E): H 9.370 9.370 9.130 0.240 RESID 105 (E): N 120.124 120.124 117.746 2.378 RESID 105 (E): HA 4.203 4.203 4.215 -0.012 RESID 105 (E): CA 60.277 60.277 58.694 1.583 RESID 105 (E): CB 29.233 29.233 29.162 0.071 RESID 105 (E): H 8.726 8.726 8.687 0.039 RESID 106 (A): N 124.279 124.279 123.769 0.510 RESID 106 (A): HA 4.282 4.282 4.435 -0.153 RESID 106 (A): CA 55.261 55.261 55.060 0.201 RESID 106 (A): CB 19.789 19.789 18.456 1.333 RESID 106 (A): H 8.367 8.367 8.125 0.242 RESID 107 (A): N 118.758 118.758 120.954 -2.196 RESID 107 (A): HA 4.071 4.071 4.296 -0.225 RESID 107 (A): CA 55.747 55.747 54.580 1.167 RESID 107 (A): CB 19.544 19.544 18.910 0.635 RESID 107 (A): H 7.457 7.457 7.916 -0.459 RESID 108 (N): N 116.774 116.774 116.907 -0.133 RESID 108 (N): HA 4.725 4.725 4.760 -0.035 RESID 108 (N): CB 39.644 39.644 38.306 1.338 RESID 108 (N): H 8.988 8.988 8.261 0.727 RESID 109 (T): N 116.907 116.907 117.127 -0.220 RESID 109 (T): HA 3.959 3.959 4.109 -0.150 RESID 109 (T): CA 66.836 66.836 66.529 0.306 RESID 109 (T): CB 68.762 68.762 68.807 -0.045 RESID 109 (T): H 8.602 8.602 8.319 0.283 RESID 110 (M): N 123.180 123.180 122.580 0.600 RESID 110 (M): HA 2.229 2.229 3.071 -0.842 RESID 110 (M): CA 59.188 59.188 59.509 -0.321 RESID 110 (M): CB 32.869 32.869 32.320 0.549 RESID 110 (M): H 7.807 7.807 7.962 -0.155 RESID 111 (V): N 118.497 118.497 118.091 0.406 RESID 111 (V): HA 3.315 3.315 3.522 -0.207 RESID 111 (V): CA 67.388 67.388 66.540 0.848 RESID 111 (V): CB 31.339 31.339 31.052 0.287 RESID 111 (V): H 8.292 8.292 7.758 0.534 RESID 112 (N): N 118.524 118.524 117.575 0.949 RESID 112 (N): HA 4.395 4.395 4.473 -0.078 RESID 112 (N): CA 56.745 56.745 55.650 1.095 RESID 112 (N): CB 38.347 38.347 38.557 -0.210 RESID 112 (N): H 8.346 8.346 7.836 0.510 RESID 113 (Y): N 123.463 123.463 119.564 3.899 RESID 113 (Y): HA 4.102 4.102 4.281 -0.179 RESID 113 (Y): CA 62.422 62.422 61.465 0.957 RESID 113 (Y): CB 38.682 38.682 39.340 -0.659 RESID 113 (Y): H 8.316 8.316 7.552 0.764 RESID 114 (Y): N 116.024 116.024 116.641 -0.617 RESID 114 (Y): HA 5.264 5.264 4.548 0.716 RESID 114 (Y): CA 59.510 59.510 58.915 0.595 RESID 114 (Y): CB 37.319 37.319 37.358 -0.039 RESID 114 (Y): H 7.899 7.899 8.019 -0.120 RESID 115 (T): N 113.313 113.313 112.461 0.852 RESID 115 (T): HA 4.379 4.379 4.178 0.201 RESID 115 (T): CA 65.104 65.104 63.819 1.284 RESID 115 (T): CB 69.450 69.450 68.979 0.471 RESID 115 (T): H 7.654 7.654 8.179 -0.525 RESID 116 (S): N 116.083 116.083 114.279 1.804 RESID 116 (S): HA 4.577 4.577 4.606 -0.029 RESID 116 (S): CA 59.658 59.658 58.249 1.409 RESID 116 (S): CB 64.422 64.422 64.841 -0.419 RESID 116 (S): H 7.377 7.377 7.632 -0.255 RESID 117 (V): N 123.276 123.276 120.680 2.596 RESID 117 (V): HA 4.154 4.154 4.166 -0.012 RESID 117 (V): CA 61.222 61.222 60.757 0.465 RESID 117 (V): CB 33.310 33.310 35.251 -1.941 RESID 117 (V): H 7.710 7.710 6.850 0.860 RESID 118 (T): N 121.250 121.250 120.981 0.269 RESID 118 (T): HA 4.572 4.572 4.703 -0.131 RESID 118 (T): CA 60.999 60.999 59.316 1.683 RESID 118 (T): CB 70.259 70.259 69.749 0.510 RESID 118 (T): H 8.060 8.060 8.241 -0.181 RESID 119 (P): HA 4.550 4.550 4.528 0.022 RESID 119 (P): CA 62.447 62.447 62.420 0.027 RESID 119 (P): CB 30.587 30.587 32.112 -1.525 RESID 120 (V): N 117.709 117.709 118.983 -1.274 RESID 120 (V): HA 4.792 4.792 4.753 0.039 RESID 120 (V): CA 59.893 59.893 59.897 -0.004 RESID 120 (V): CB 36.046 36.046 34.964 1.082 RESID 120 (V): H 7.678 7.678 8.009 -0.331 RESID 121 (L): N 123.961 123.961 127.254 -3.293 RESID 121 (L): HA 4.614 4.614 4.743 -0.129 RESID 121 (L): CA 54.193 54.193 53.820 0.373 RESID 121 (L): CB 46.727 46.727 43.799 2.928 RESID 121 (L): H 8.483 8.483 8.634 -0.151 RESID 122 (R): N 121.964 121.964 123.651 -1.687 RESID 122 (R): HA 3.911 3.911 3.995 -0.084 RESID 122 (R): CA 56.814 56.814 57.040 -0.226 RESID 122 (R): CB 27.992 27.992 28.791 -0.799 RESID 122 (R): H 9.418 9.418 9.209 0.209 RESID 123 (G): N 102.866 102.866 101.737 1.129 RESID 123 (G): CA 45.564 45.564 44.982 0.582 RESID 123 (G): H 8.303 8.303 8.362 -0.059 RESID 124 (Q): N 122.073 122.073 120.240 1.833 RESID 124 (Q): HA 4.998 4.998 4.662 0.336 RESID 124 (Q): CA 52.147 52.147 52.213 -0.066 RESID 124 (Q): CB 30.878 30.878 29.824 1.054 RESID 124 (Q): H 8.005 8.005 7.794 0.211 RESID 125 (P): HA 4.862 4.862 5.203 -0.341 RESID 125 (P): CA 62.867 62.867 62.427 0.440 RESID 125 (P): CB 32.185 32.185 32.612 -0.427 RESID 126 (I): N 116.469 116.469 117.829 -1.360 RESID 126 (I): HA 4.572 4.572 4.272 0.300 RESID 126 (I): CA 59.106 59.106 58.716 0.390 RESID 126 (I): CB 39.955 39.955 41.193 -1.238 RESID 126 (I): H 7.609 7.609 8.344 -0.735 RESID 127 (Y): N 117.550 117.550 119.448 -1.898 RESID 127 (Y): HA 4.856 4.856 4.481 0.375 RESID 127 (Y): CA 56.912 56.912 57.962 -1.050 RESID 127 (Y): CB 41.047 41.047 39.148 1.899 RESID 127 (Y): H 7.580 7.580 7.767 -0.187 RESID 128 (I): N 122.996 122.996 119.307 3.689 RESID 128 (I): HA 4.807 4.807 4.797 0.010 RESID 128 (I): CA 59.873 59.873 59.536 0.337 RESID 128 (I): CB 40.955 40.955 41.504 -0.549 RESID 128 (I): H 8.358 8.358 8.427 -0.069 RESID 129 (Q): HA 4.633 4.633 4.602 0.031 RESID 129 (Q): CA 54.028 54.028 54.377 -0.349 RESID 130 (F): N 119.970 119.970 120.821 -0.851 RESID 130 (F): HA 4.729 4.729 4.836 -0.107 RESID 130 (F): CA 60.078 60.078 60.084 -0.006 RESID 130 (F): CB 39.959 39.959 39.697 0.262 RESID 130 (F): H 8.854 8.854 8.656 0.198 RESID 131 (S): N 116.736 116.736 115.082 1.654 RESID 131 (S): HA 4.665 4.665 4.891 -0.226 RESID 131 (S): CA 55.140 55.140 56.455 -1.315 RESID 131 (S): H 9.125 9.125 8.760 0.365 RESID 132 (N): N 123.064 123.064 123.127 -0.063 RESID 132 (N): HA 4.565 4.565 4.718 -0.153 RESID 132 (N): CB 38.317 38.317 38.635 -0.318 RESID 132 (N): H 8.756 8.756 8.381 0.375 RESID 133 (H): HA 4.416 4.416 4.529 -0.113 RESID 133 (H): CB 29.742 29.742 30.929 -1.187 RESID 133 (H): H 8.692 8.692 7.721 0.971 RESID 134 (K): N 121.215 121.215 123.387 -2.172 RESID 134 (K): HA 4.469 4.469 4.193 0.276 RESID 134 (K): CA 56.623 56.623 57.700 -1.077 RESID 134 (K): CB 33.037 33.037 33.264 -0.227 RESID 134 (K): H 8.768 8.768 8.776 -0.008 RESID 135 (E): N 114.817 114.817 112.589 2.228 RESID 135 (E): HA 4.308 4.308 4.634 -0.326 RESID 135 (E): CA 54.859 54.859 54.490 0.369 RESID 135 (E): CB 32.466 32.466 32.157 0.309 RESID 135 (E): H 7.691 7.691 7.762 -0.071 RESID 136 (L): N 122.603 122.603 122.369 0.234 RESID 136 (L): HA 4.625 4.625 4.290 0.335 RESID 136 (L): CA 53.906 53.906 55.434 -1.528 RESID 136 (L): CB 43.531 43.531 41.630 1.901 RESID 136 (L): H 8.687 8.687 8.733 -0.046 RESID 137 (K): N 126.409 126.409 125.745 0.664 RESID 137 (K): HA 4.553 4.553 4.434 0.119 RESID 137 (K): CB 33.109 33.109 34.171 -1.062 RESID 137 (K): H 9.159 9.159 8.300 0.859 RESID 138 (T): HA 4.788 4.788 4.421 0.367 RESID 138 (T): CA 60.386 60.386 62.207 -1.821 RESID 138 (T): CB 70.443 70.443 70.131 0.312 RESID 138 (T): H 8.675 8.675 8.233 0.442 RESID 139 (D): N 122.044 122.044 120.013 2.031 RESID 139 (D): HA 4.670 4.670 4.661 0.009 RESID 139 (D): CA 54.715 54.715 54.379 0.336 RESID 139 (D): CB 41.346 41.346 42.343 -0.997 RESID 139 (D): H 8.405 8.405 8.791 -0.386 RESID 140 (S): N 114.360 114.360 114.742 -0.382 RESID 140 (S): HA 4.489 4.489 4.662 -0.173 RESID 140 (S): CA 58.300 58.300 58.181 0.119 RESID 140 (S): CB 63.512 63.512 63.188 0.324 RESID 140 (S): H 8.279 8.279 8.113 0.167 RESID 141 (S): N 115.696 115.696 121.576 -5.880 RESID 141 (S): HA 4.500 4.500 4.858 -0.358 RESID 141 (S): CA 58.710 58.710 56.912 1.798 RESID 141 (S): CB 63.828 63.828 64.173 -0.345 RESID 141 (S): H 8.106 8.106 8.330 -0.224 RESID 142 (P): HA 4.543 4.543 4.564 -0.021 RESID 142 (P): CA 64.847 64.847 64.289 0.558 RESID 142 (P): CB 32.064 32.064 32.031 0.033 RESID 143 (N): N 116.422 116.422 116.998 -0.576 RESID 143 (N): HA 4.681 4.681 4.937 -0.256 RESID 143 (N): CA 54.616 54.616 53.193 1.423 RESID 143 (N): CB 38.645 38.645 38.743 -0.098 RESID 143 (N): H 8.381 8.381 8.498 -0.117 RESID 144 (Q): N 121.280 121.280 120.290 0.990 RESID 144 (Q): HA 4.402 4.402 4.140 0.262 RESID 144 (Q): CA 57.559 57.559 58.605 -1.046 RESID 144 (Q): CB 28.900 28.900 28.169 0.731 RESID 144 (Q): H 8.129 8.129 7.866 0.263 RESID 145 (A): N 123.393 123.393 121.479 1.914 RESID 145 (A): HA 4.277 4.277 4.172 0.105 RESID 145 (A): CA 55.183 55.183 53.945 1.238 RESID 145 (A): CB 18.350 18.350 18.163 0.187 RESID 145 (A): H 8.333 8.333 8.263 0.070 RESID 146 (R): N 118.694 118.694 118.807 -0.113 RESID 146 (R): HA 4.246 4.246 4.221 0.025 RESID 146 (R): CA 58.458 58.458 57.680 0.778 RESID 146 (R): CB 30.577 30.577 30.182 0.395 RESID 146 (R): H 8.039 8.039 7.725 0.314 RESID 147 (A): N 123.975 123.975 121.311 2.664 RESID 147 (A): HA 4.115 4.115 4.144 -0.029 RESID 147 (A): CA 55.076 55.076 54.890 0.186 RESID 147 (A): CB 18.646 18.646 18.226 0.420 RESID 147 (A): H 7.927 7.927 7.745 0.182 RESID 148 (Q): N 117.223 117.223 116.318 0.905 RESID 148 (Q): HA 4.150 4.150 4.175 -0.025 RESID 148 (Q): CA 58.152 58.152 57.729 0.423 RESID 148 (Q): CB 28.690 28.690 28.903 -0.213 RESID 148 (Q): H 8.468 8.468 7.820 0.648 RESID 149 (A): N 122.546 122.546 121.414 1.132 RESID 149 (A): HA 4.261 4.261 4.385 -0.124 RESID 149 (A): CA 54.230 54.230 53.326 0.904 RESID 149 (A): CB 18.509 18.509 18.939 -0.430 RESID 149 (A): H 8.126 8.126 7.546 0.580 RESID 150 (A): N 122.015 122.015 122.208 -0.193 RESID 150 (A): HA 4.273 4.273 4.049 0.224 RESID 150 (A): CA 54.206 54.206 54.670 -0.464 RESID 150 (A): CB 18.731 18.731 18.518 0.213 RESID 150 (A): H 7.871 7.871 8.154 -0.283 RESID 151 (L): N 119.651 119.651 116.671 2.980 RESID 151 (L): HA 4.164 4.164 4.014 0.150 RESID 151 (L): CA 57.144 57.144 56.556 0.588 RESID 151 (L): CB 42.148 42.148 41.889 0.259 RESID 151 (L): H 8.117 8.117 7.569 0.548 RESID 152 (Q): N 118.911 118.911 115.603 3.308 RESID 152 (Q): HA 4.237 4.237 4.155 0.082 RESID 152 (Q): CA 57.487 57.487 57.845 -0.358 RESID 152 (Q): CB 28.802 28.802 28.882 -0.080 RESID 152 (Q): H 8.149 8.149 7.530 0.619 RESID 153 (A): N 122.168 122.168 121.317 0.851 RESID 153 (A): HA 4.295 4.295 4.255 0.040 RESID 153 (A): CA 53.784 53.784 54.307 -0.523 RESID 153 (A): CB 18.635 18.635 18.769 -0.134 RESID 153 (A): H 7.879 7.879 7.509 0.370 RESID 154 (V): N 115.440 115.440 112.374 3.066 RESID 154 (V): HA 4.172 4.172 4.096 0.076 RESID 154 (V): CA 63.139 63.139 62.772 0.367 RESID 154 (V): CB 32.383 32.383 32.166 0.217 RESID 154 (V): H 7.651 7.651 7.266 0.385 RESID 155 (N): N 120.174 120.174 115.882 4.292 RESID 155 (N): HA 4.827 4.827 4.842 -0.015 RESID 155 (N): CA 53.906 53.906 53.231 0.675 RESID 155 (N): CB 39.085 39.085 40.981 -1.896 RESID 155 (N): H 8.178 8.178 7.441 0.737 RESID 156 (S): N 116.109 116.109 116.859 -0.750 RESID 156 (S): HA 4.422 4.422 4.476 -0.054 RESID 156 (S): CA 59.160 59.160 58.675 0.485 RESID 156 (S): CB 63.767 63.767 64.006 -0.239 RESID 156 (S): H 8.276 8.276 7.695 0.581 RESID 157 (V): N 121.074 121.074 119.971 1.103 RESID 157 (V): HA 4.185 4.185 3.660 0.525 RESID 157 (V): CA 62.718 62.718 63.903 -1.185 RESID 157 (V): CB 32.638 32.638 31.057 1.581 RESID 157 (V): H 7.964 7.964 8.713 -0.749 RESID 158 (Q): N 123.454 123.454 113.233 10.221 RESID 158 (Q): HA 4.414 4.414 3.910 0.504 RESID 158 (Q): CA 56.029 56.029 57.001 -0.972 RESID 158 (Q): CB 29.540 29.540 26.137 3.403 RESID 158 (Q): H 8.363 8.363 7.829 0.534 RESID 159 (S): N 117.041 117.041 113.574 3.467 RESID 159 (S): HA 4.524 4.524 4.238 0.286 RESID 159 (S): CA 58.714 58.714 59.258 -0.544 RESID 159 (S): CB 63.767 63.767 63.763 0.004 RESID 159 (S): H 8.308 8.308 7.596 0.712 RESID 160 (G): N 110.469 110.469 110.286 0.183 RESID 160 (G): CA 45.520 45.520 45.356 0.164 RESID 160 (G): H 8.375 8.375 8.147 0.228 RESID 161 (N): N 118.524 118.524 119.923 -1.399 RESID 161 (N): HA 4.709 4.709 4.625 0.084 RESID 161 (N): CB 39.077 39.077 37.462 1.615 RESID 161 (N): H 8.295 8.295 8.597 -0.302 RESID 162 (L): HA 4.395 4.395 4.363 0.032 RESID 162 (L): CA 55.363 55.363 54.676 0.687 RESID 162 (L): CB 42.458 42.458 40.544 1.914 RESID 162 (L): H 8.192 8.192 7.462 0.730 N HA C CA CB H RESID 44 (S): ----- -0.332 ----- 1.338 -0.647 ----- RESID 45 (K): 0.716 -0.252 ----- 0.904 0.681 -0.479 RESID 46 (K): 1.470 0.520 ----- -0.087 2.471 0.466 RESID 47 (F): 5.097 0.370 ----- -0.434 0.940 0.363 RESID 48 (K): 6.178 -0.107 ----- 1.534 -2.417 1.103 RESID 49 (G): 2.094 ----- ----- 0.444 ----- -0.339 RESID 50 (D): 0.297 -0.041 ----- 0.645 -0.830 0.012 RESID 51 (S): 0.655 0.168 ----- -0.634 0.213 -0.221 RESID 52 (R): 3.479 0.087 ----- ----- 1.699 0.320 RESID 53 (S): 3.499 -0.231 ----- 1.692 -0.913 0.812 RESID 54 (A): 0.941 -0.127 ----- 0.031 0.473 -0.209 RESID 55 (G): 0.280 ----- ----- 0.322 ----- 0.694 RESID 56 (V): 0.324 -0.056 ----- 1.597 -1.741 0.082 RESID 57 (P): ----- -0.082 ----- 1.136 -0.169 ----- RESID 58 (S): 1.609 -0.009 ----- -0.720 -0.205 -0.658 RESID 59 (R): 0.025 -0.277 ----- 2.245 2.451 -0.080 RESID 60 (V): -1.739 -0.275 ----- 0.673 -2.140 1.393 RESID 61 (I): 2.051 -0.042 ----- -0.749 -1.618 0.493 RESID 62 (H): 4.101 -0.288 ----- ----- 0.504 0.054 RESID 63 (I): 6.495 0.304 ----- 0.725 -0.953 0.544 RESID 64 (R): -0.016 -0.143 ----- -0.500 0.251 0.599 RESID 65 (K): -2.029 -0.056 ----- -0.284 -1.347 0.054 RESID 66 (L): -5.831 -0.049 ----- -1.041 -0.852 0.284 RESID 67 (P): ----- 0.041 ----- -0.207 ----- ----- RESID 68 (I): 2.038 -0.091 ----- 0.541 -0.786 -0.023 RESID 69 (D): -1.973 0.155 ----- -0.786 -0.490 0.050 RESID 70 (V): -3.366 -0.153 ----- 0.264 -1.540 -0.398 RESID 71 (T): -4.122 0.192 ----- -0.745 1.904 -0.668 RESID 72 (E): 2.125 -0.403 ----- 3.658 0.094 0.846 RESID 73 (G): -1.974 ----- ----- 1.796 ----- 0.835 RESID 74 (E): -1.063 -0.110 ----- 0.450 1.201 0.036 RESID 75 (V): -0.319 -0.261 ----- 1.558 -0.590 0.202 RESID 76 (I): 1.992 -0.288 ----- 2.480 0.438 0.936 RESID 77 (S): -3.423 -0.165 ----- 1.048 -0.153 -0.048 RESID 78 (L): 1.971 -0.277 ----- 0.189 1.357 -0.120 RESID 79 (G): -3.416 ----- ----- 0.357 ----- -0.001 RESID 80 (L): -3.689 -0.253 ----- 0.644 -0.377 -0.314 RESID 81 (P): ----- -0.017 ----- -0.543 -0.065 ----- RESID 82 (F): -4.218 -0.175 ----- 0.525 1.218 0.137 RESID 83 (G): 0.710 ----- ----- 1.352 ----- 0.108 RESID 84 (K): -1.849 0.029 ----- -1.054 1.162 -0.767 RESID 85 (V): -0.174 0.242 ----- -0.523 -0.842 -0.675 RESID 86 (T): -1.399 -0.220 ----- 1.947 -1.223 0.227 RESID 87 (N): -2.173 -0.191 ----- 0.161 -1.423 -0.013 RESID 88 (L): -0.277 -0.011 ----- 0.047 0.851 0.115 RESID 89 (L): -0.593 0.008 ----- 0.251 -0.498 -0.281 RESID 90 (M): 2.582 0.099 ----- -0.164 -0.880 0.724 RESID 91 (L): 0.546 0.238 ----- -0.138 -1.190 -0.050 RESID 92 (K): 3.288 0.075 ----- 1.512 0.152 0.946 RESID 93 (G): -0.360 ----- ----- 1.216 ----- 0.431 RESID 94 (K): -4.871 -0.146 ----- -0.047 -1.626 -0.712 RESID 95 (N): -6.979 -0.241 ----- 0.626 -0.688 -0.865 RESID 96 (Q): -4.392 0.292 ----- ----- 1.468 -0.726 RESID 97 (A): -1.608 -0.192 ----- 0.774 1.475 0.716 RESID 98 (F): -0.143 0.105 ----- -1.095 -0.599 0.006 RESID 99 (I): 4.385 -0.145 ----- 0.057 -0.242 0.096 RESID 100 (E): 5.602 -0.297 ----- 0.128 -0.485 -0.087 RESID 101 (M): 0.304 0.738 ----- -2.914 -2.143 0.317 RESID 102 (N): -3.004 -0.201 ----- 1.465 -1.714 0.240 RESID 103 (T): -6.248 0.276 ----- -1.310 0.832 -0.318 RESID 104 (E): -1.910 -0.032 ----- 0.234 -0.049 0.240 RESID 105 (E): 2.378 -0.012 ----- 1.583 0.071 0.039 RESID 106 (A): 0.510 -0.153 ----- 0.201 1.333 0.242 RESID 107 (A): -2.196 -0.225 ----- 1.167 0.635 -0.459 RESID 108 (N): -0.133 -0.035 ----- ----- 1.338 0.727 RESID 109 (T): -0.220 -0.150 ----- 0.306 -0.045 0.283 RESID 110 (M): 0.600 -0.842 ----- -0.321 0.549 -0.155 RESID 111 (V): 0.406 -0.207 ----- 0.848 0.287 0.534 RESID 112 (N): 0.949 -0.078 ----- 1.095 -0.210 0.510 RESID 113 (Y): 3.899 -0.179 ----- 0.957 -0.659 0.764 RESID 114 (Y): -0.617 0.716 ----- 0.595 -0.039 -0.120 RESID 115 (T): 0.852 0.201 ----- 1.284 0.471 -0.525 RESID 116 (S): 1.804 -0.029 ----- 1.409 -0.419 -0.255 RESID 117 (V): 2.596 -0.012 ----- 0.465 -1.941 0.860 RESID 118 (T): 0.269 -0.131 ----- 1.683 0.510 -0.181 RESID 119 (P): ----- 0.022 ----- 0.027 -1.525 ----- RESID 120 (V): -1.274 0.039 ----- -0.004 1.082 -0.331 RESID 121 (L): -3.293 -0.129 ----- 0.373 2.928 -0.151 RESID 122 (R): -1.687 -0.084 ----- -0.226 -0.799 0.209 RESID 123 (G): 1.129 ----- ----- 0.582 ----- -0.059 RESID 124 (Q): 1.833 0.336 ----- -0.066 1.054 0.211 RESID 125 (P): ----- -0.341 ----- 0.440 -0.427 ----- RESID 126 (I): -1.360 0.300 ----- 0.390 -1.238 -0.735 RESID 127 (Y): -1.898 0.375 ----- -1.050 1.899 -0.187 RESID 128 (I): 3.689 0.010 ----- 0.337 -0.549 -0.069 RESID 129 (Q): ----- 0.031 ----- -0.349 ----- ----- RESID 130 (F): -0.851 -0.107 ----- -0.006 0.262 0.198 RESID 131 (S): 1.654 -0.226 ----- -1.315 ----- 0.365 RESID 132 (N): -0.063 -0.153 ----- ----- -0.318 0.375 RESID 133 (H): ----- -0.113 ----- ----- -1.187 0.971 RESID 134 (K): -2.172 0.276 ----- -1.077 -0.227 -0.008 RESID 135 (E): 2.228 -0.326 ----- 0.369 0.309 -0.071 RESID 136 (L): 0.234 0.335 ----- -1.528 1.901 -0.046 RESID 137 (K): 0.664 0.119 ----- ----- -1.062 0.859 RESID 138 (T): ----- 0.367 ----- -1.821 0.312 0.442 RESID 139 (D): 2.031 0.009 ----- 0.336 -0.997 -0.386 RESID 140 (S): -0.382 -0.173 ----- 0.119 0.324 0.167 RESID 141 (S): -5.880 -0.358 ----- 1.798 -0.345 -0.224 RESID 142 (P): ----- -0.021 ----- 0.558 0.033 ----- RESID 143 (N): -0.576 -0.256 ----- 1.423 -0.098 -0.117 RESID 144 (Q): 0.990 0.262 ----- -1.046 0.731 0.263 RESID 145 (A): 1.914 0.105 ----- 1.238 0.187 0.070 RESID 146 (R): -0.113 0.025 ----- 0.778 0.395 0.314 RESID 147 (A): 2.664 -0.029 ----- 0.186 0.420 0.182 RESID 148 (Q): 0.905 -0.025 ----- 0.423 -0.213 0.648 RESID 149 (A): 1.132 -0.124 ----- 0.904 -0.430 0.580 RESID 150 (A): -0.193 0.224 ----- -0.464 0.213 -0.283 RESID 151 (L): 2.980 0.150 ----- 0.588 0.259 0.548 RESID 152 (Q): 3.308 0.082 ----- -0.358 -0.080 0.619 RESID 153 (A): 0.851 0.040 ----- -0.523 -0.134 0.370 RESID 154 (V): 3.066 0.076 ----- 0.367 0.217 0.385 RESID 155 (N): 4.292 -0.015 ----- 0.675 -1.896 0.737 RESID 156 (S): -0.750 -0.054 ----- 0.485 -0.239 0.581 RESID 157 (V): 1.103 0.525 ----- -1.185 1.581 -0.749 RESID 158 (Q): 10.221 0.504 ----- -0.972 3.403 0.534 RESID 159 (S): 3.467 0.286 ----- -0.544 0.004 0.712 RESID 160 (G): 0.183 ----- ----- 0.164 ----- 0.228 RESID 161 (N): -1.399 0.084 ----- ----- 1.615 -0.302 RESID 162 (L): ----- 0.032 ----- 0.687 1.914 0.730 DATA CS_STAT_INFO N RMS: 2.804 ppm Count: 109 Average Difference: -0.310 +/- 2.800 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 128 Average Difference: -0.008 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.022 ppm Count: 111 Average Difference: -0.311 +/- 0.978 ppm DATA CS_STAT_INFO CB RMS: 1.125 ppm Count: 109 Average Difference: -0.019 +/- 1.130 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 112 Average Difference: -0.150 +/- 0.467 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 43 (D): N 121.087 121.087 119.109 1.978 RESID 43 (D): HA 4.685 4.685 4.862 -0.177 RESID 43 (D): CB 41.399 41.399 42.226 -0.827 RESID 43 (D): H 8.570 8.570 8.258 0.312 RESID 44 (S): HA 4.431 4.431 4.512 -0.081 RESID 44 (S): CA 59.142 59.142 57.611 1.531 RESID 44 (S): CB 63.641 63.641 63.637 0.004 RESID 45 (K): N 122.562 122.562 122.289 0.273 RESID 45 (K): HA 4.300 4.300 4.368 -0.068 RESID 45 (K): CA 56.486 56.486 56.630 -0.144 RESID 45 (K): CB 33.111 33.111 32.900 0.211 RESID 45 (K): H 8.244 8.244 8.471 -0.227 RESID 46 (K): N 121.127 121.127 120.907 0.220 RESID 46 (K): HA 4.306 4.306 4.252 0.054 RESID 46 (K): CA 56.900 56.900 55.748 1.153 RESID 46 (K): CB 33.124 33.124 31.735 1.389 RESID 46 (K): H 8.047 8.047 8.592 -0.545 RESID 47 (F): N 120.886 120.886 118.470 2.416 RESID 47 (F): HA 4.654 4.654 4.642 0.012 RESID 47 (F): CA 57.787 57.787 57.259 0.528 RESID 47 (F): CB 39.565 39.565 41.696 -2.131 RESID 47 (F): H 8.164 8.164 7.607 0.557 RESID 48 (K): N 123.526 123.526 122.853 0.673 RESID 48 (K): HA 4.342 4.342 4.514 -0.172 RESID 48 (K): CA 56.796 56.796 55.697 1.099 RESID 48 (K): CB 32.662 32.662 33.127 -0.465 RESID 48 (K): H 8.210 8.210 8.547 -0.337 RESID 49 (G): N 109.273 109.273 108.728 0.545 RESID 49 (G): CA 45.490 45.490 44.599 0.891 RESID 49 (G): H 7.874 7.874 8.468 -0.594 RESID 50 (D): N 120.470 120.470 116.472 3.998 RESID 50 (D): HA 4.692 4.692 4.720 -0.028 RESID 50 (D): CA 54.661 54.661 52.518 2.143 RESID 50 (D): CB 41.523 41.523 42.676 -1.153 RESID 50 (D): H 8.232 8.232 8.100 0.132 RESID 51 (S): N 116.640 116.640 114.641 1.999 RESID 51 (S): HA 4.469 4.469 4.393 0.076 RESID 51 (S): CA 58.951 58.951 60.156 -1.205 RESID 51 (S): CB 63.803 63.803 62.589 1.214 RESID 51 (S): H 8.352 8.352 8.532 -0.180 RESID 52 (R): N 122.697 122.697 119.380 3.317 RESID 52 (R): HA 4.484 4.484 4.558 -0.074 RESID 52 (R): CB 30.781 30.781 31.728 -0.947 RESID 52 (R): H 8.365 8.365 7.732 0.633 RESID 53 (S): N 116.356 116.356 113.972 2.384 RESID 53 (S): HA 4.514 4.514 4.690 -0.176 RESID 53 (S): CA 58.530 58.530 57.745 0.784 RESID 53 (S): CB 63.965 63.965 64.758 -0.793 RESID 53 (S): H 8.223 8.223 7.720 0.503 RESID 54 (A): N 125.938 125.938 124.944 0.994 RESID 54 (A): HA 4.446 4.446 4.649 -0.203 RESID 54 (A): CA 52.866 52.866 52.445 0.421 RESID 54 (A): CB 19.507 19.507 19.506 0.000 RESID 54 (A): H 8.299 8.299 8.291 0.008 RESID 55 (G): N 107.428 107.428 111.601 -4.173 RESID 55 (G): CA 45.222 45.222 44.876 0.346 RESID 55 (G): H 8.288 8.288 8.737 -0.449 RESID 56 (V): N 120.989 120.989 118.924 2.065 RESID 56 (V): HA 4.325 4.325 4.364 -0.039 RESID 56 (V): CA 59.819 59.819 58.531 1.288 RESID 56 (V): CB 32.706 32.706 34.318 -1.612 RESID 56 (V): H 7.907 7.907 7.455 0.452 RESID 57 (P): HA 4.532 4.532 4.625 -0.093 RESID 57 (P): CA 64.641 64.641 63.835 0.806 RESID 57 (P): CB 32.303 32.303 32.354 -0.051 RESID 58 (S): N 114.115 114.115 115.289 -1.174 RESID 58 (S): HA 4.627 4.627 4.374 0.253 RESID 58 (S): CA 55.867 55.867 57.815 -1.948 RESID 58 (S): CB 65.207 65.207 64.141 1.066 RESID 58 (S): H 6.755 6.755 7.887 -1.132 RESID 59 (R): N 119.824 119.824 120.352 -0.528 RESID 59 (R): HA 4.302 4.302 4.620 -0.318 RESID 59 (R): CA 57.805 57.805 55.300 2.505 RESID 59 (R): CB 31.074 31.074 29.488 1.586 RESID 59 (R): H 8.697 8.697 8.802 -0.105 RESID 60 (V): N 119.347 119.347 119.523 -0.176 RESID 60 (V): HA 4.869 4.869 5.075 -0.206 RESID 60 (V): CA 61.650 61.650 60.883 0.767 RESID 60 (V): CB 32.124 32.124 34.818 -2.694 RESID 60 (V): H 8.803 8.803 7.341 1.462 RESID 61 (I): N 129.046 129.046 124.285 4.761 RESID 61 (I): HA 4.588 4.588 4.833 -0.245 RESID 61 (I): CA 59.142 59.142 59.980 -0.838 RESID 61 (I): CB 40.346 40.346 42.542 -2.196 RESID 61 (I): H 9.495 9.495 9.138 0.357 RESID 62 (H): N 128.103 128.103 124.096 4.007 RESID 62 (H): HA 5.024 5.024 5.241 -0.217 RESID 62 (H): CB 34.318 34.318 33.665 0.653 RESID 62 (H): H 9.304 9.304 9.355 -0.051 RESID 63 (I): N 127.360 127.360 122.512 4.848 RESID 63 (I): HA 4.783 4.783 4.530 0.253 RESID 63 (I): CA 59.605 59.605 59.542 0.062 RESID 63 (I): CB 40.247 40.247 41.318 -1.071 RESID 63 (I): H 8.587 8.587 8.012 0.575 RESID 64 (R): N 122.183 122.183 123.504 -1.321 RESID 64 (R): HA 4.866 4.866 4.689 0.177 RESID 64 (R): CA 53.976 53.976 54.629 -0.653 RESID 64 (R): CB 34.097 34.097 34.279 -0.182 RESID 64 (R): H 8.607 8.607 8.614 -0.007 RESID 65 (K): N 114.245 114.245 118.584 -4.339 RESID 65 (K): HA 3.837 3.837 3.892 -0.055 RESID 65 (K): CA 56.689 56.689 57.197 -0.508 RESID 65 (K): CB 29.283 29.283 30.398 -1.115 RESID 65 (K): H 8.468 8.468 8.329 0.139 RESID 66 (L): N 115.973 115.973 121.968 -5.995 RESID 66 (L): HA 4.104 4.104 4.180 -0.076 RESID 66 (L): CA 53.570 53.570 54.232 -0.662 RESID 66 (L): CB 41.907 41.907 42.831 -0.923 RESID 66 (L): H 7.784 7.784 7.630 0.154 RESID 67 (P): HA 4.517 4.517 4.434 0.083 RESID 67 (P): CA 62.355 62.355 62.605 -0.250 RESID 68 (I): N 121.007 121.007 120.306 0.701 RESID 68 (I): HA 3.922 3.922 3.987 -0.065 RESID 68 (I): CA 63.187 63.187 63.497 -0.310 RESID 68 (I): CB 38.439 38.439 39.037 -0.598 RESID 68 (I): H 8.387 8.387 8.353 0.034 RESID 69 (D): N 117.859 117.859 118.602 -0.743 RESID 69 (D): HA 4.578 4.578 4.559 0.019 RESID 69 (D): CA 53.588 53.588 55.492 -1.904 RESID 69 (D): CB 39.613 39.613 39.905 -0.292 RESID 69 (D): H 8.363 8.363 8.420 -0.057 RESID 70 (V): N 117.787 117.787 119.549 -1.762 RESID 70 (V): HA 4.051 4.051 4.115 -0.064 RESID 70 (V): CA 62.118 62.118 62.407 -0.289 RESID 70 (V): CB 32.002 32.002 33.816 -1.814 RESID 70 (V): H 7.002 7.002 7.427 -0.425 RESID 71 (T): N 115.673 115.673 118.835 -3.162 RESID 71 (T): HA 4.700 4.700 4.382 0.318 RESID 71 (T): CA 60.279 60.279 61.353 -1.074 RESID 71 (T): CB 72.639 72.639 70.473 2.166 RESID 71 (T): H 8.138 8.138 8.223 -0.085 RESID 72 (E): N 121.506 121.506 119.056 2.450 RESID 72 (E): HA 3.951 3.951 4.307 -0.356 RESID 72 (E): CA 61.505 61.505 57.730 3.776 RESID 72 (E): CB 29.110 29.110 29.033 0.077 RESID 72 (E): H 9.653 9.653 8.840 0.813 RESID 73 (G): N 104.499 104.499 108.565 -4.066 RESID 73 (G): CA 47.190 47.190 46.177 1.013 RESID 73 (G): H 8.802 8.802 7.803 0.999 RESID 74 (E): N 121.341 121.341 121.429 -0.088 RESID 74 (E): HA 4.021 4.021 4.190 -0.169 RESID 74 (E): CA 59.269 59.269 58.450 0.819 RESID 74 (E): CB 30.860 30.860 29.116 1.744 RESID 74 (E): H 7.631 7.631 7.694 -0.063 RESID 75 (V): N 119.029 119.029 118.859 0.170 RESID 75 (V): HA 3.503 3.503 3.726 -0.223 RESID 75 (V): CA 66.940 66.940 66.048 0.892 RESID 75 (V): CB 31.332 31.332 31.462 -0.130 RESID 75 (V): H 7.454 7.454 7.522 -0.068 RESID 76 (I): N 118.098 118.098 114.974 3.124 RESID 76 (I): HA 3.591 3.591 3.952 -0.361 RESID 76 (I): CA 66.091 66.091 63.098 2.993 RESID 76 (I): CB 38.465 38.465 38.061 0.404 RESID 76 (I): H 8.381 8.381 7.041 1.340 RESID 77 (S): N 113.730 113.730 117.263 -3.533 RESID 77 (S): HA 4.101 4.101 4.323 -0.222 RESID 77 (S): CA 62.431 62.431 61.481 0.950 RESID 77 (S): CB 63.006 63.006 63.160 -0.154 RESID 77 (S): H 7.890 7.890 7.869 0.021 RESID 78 (L): N 119.724 119.724 117.611 2.113 RESID 78 (L): HA 4.342 4.342 4.677 -0.335 RESID 78 (L): CA 56.973 56.973 56.620 0.353 RESID 78 (L): CB 42.811 42.811 41.515 1.296 RESID 78 (L): H 7.518 7.518 7.692 -0.174 RESID 79 (G): N 102.110 102.110 105.247 -3.137 RESID 79 (G): CA 46.081 46.081 45.470 0.611 RESID 79 (G): H 7.949 7.949 7.902 0.047 RESID 80 (L): N 119.851 119.851 122.173 -2.322 RESID 80 (L): HA 4.661 4.661 4.898 -0.237 RESID 80 (L): CA 57.847 57.847 57.321 0.526 RESID 80 (L): CB 40.388 40.388 40.563 -0.175 RESID 80 (L): H 7.163 7.163 7.334 -0.171 RESID 81 (P): HA 4.127 4.127 4.122 0.005 RESID 81 (P): CA 64.817 64.817 65.364 -0.547 RESID 81 (P): CB 30.745 30.745 30.815 -0.070 RESID 82 (F): N 112.312 112.312 116.879 -4.567 RESID 82 (F): HA 4.491 4.491 4.640 -0.149 RESID 82 (F): CA 58.225 58.225 58.047 0.178 RESID 82 (F): CB 40.814 40.814 39.377 1.437 RESID 82 (F): H 7.780 7.780 7.898 -0.118 RESID 83 (G): N 106.373 106.373 105.440 0.933 RESID 83 (G): CA 45.626 45.626 44.273 1.353 RESID 83 (G): H 7.619 7.619 7.452 0.167 RESID 84 (K): N 118.665 118.665 120.061 -1.396 RESID 84 (K): HA 4.495 4.495 4.293 0.202 RESID 84 (K): CA 55.108 55.108 56.302 -1.194 RESID 84 (K): CB 34.061 34.061 33.152 0.909 RESID 84 (K): H 7.477 7.477 8.260 -0.783 RESID 85 (V): N 126.117 126.117 123.771 2.346 RESID 85 (V): HA 4.669 4.669 4.637 0.032 RESID 85 (V): CA 61.950 61.950 60.580 1.370 RESID 85 (V): CB 32.297 32.297 35.472 -3.175 RESID 85 (V): H 8.229 8.229 8.463 -0.234 RESID 86 (T): N 119.090 119.090 119.255 -0.165 RESID 86 (T): HA 4.322 4.322 4.526 -0.204 RESID 86 (T): CA 62.949 62.949 61.415 1.534 RESID 86 (T): CB 68.640 68.640 70.850 -2.211 RESID 86 (T): H 9.217 9.217 8.991 0.226 RESID 87 (N): N 117.616 117.616 118.838 -1.222 RESID 87 (N): HA 4.837 4.837 5.080 -0.243 RESID 87 (N): CA 52.570 52.570 52.145 0.424 RESID 87 (N): CB 41.273 41.273 42.279 -1.006 RESID 87 (N): H 7.933 7.933 7.865 0.068 RESID 88 (L): N 121.922 121.922 121.765 0.157 RESID 88 (L): HA 4.994 4.994 5.002 -0.008 RESID 88 (L): CA 54.684 54.684 54.979 -0.295 RESID 88 (L): CB 46.206 46.206 45.622 0.584 RESID 88 (L): H 8.571 8.571 8.335 0.236 RESID 89 (L): N 125.206 125.206 123.788 1.418 RESID 89 (L): HA 4.831 4.831 4.892 -0.061 RESID 89 (L): CA 54.525 54.525 54.142 0.384 RESID 89 (L): CB 45.934 45.934 46.879 -0.945 RESID 89 (L): H 8.868 8.868 9.174 -0.306 RESID 90 (M): N 126.444 126.444 121.297 5.147 RESID 90 (M): HA 4.774 4.774 4.810 -0.036 RESID 90 (M): CA 54.733 54.733 54.366 0.367 RESID 90 (M): CB 33.348 33.348 35.780 -2.432 RESID 90 (M): H 9.340 9.340 8.263 1.077 RESID 91 (L): N 126.055 126.055 125.359 0.696 RESID 91 (L): HA 4.759 4.759 4.567 0.192 RESID 91 (L): CA 52.898 52.898 54.049 -1.151 RESID 91 (L): CB 40.799 40.799 40.556 0.243 RESID 91 (L): H 8.395 8.395 8.926 -0.531 RESID 92 (K): N 124.396 124.396 122.981 1.415 RESID 92 (K): HA 4.109 4.109 4.308 -0.199 RESID 92 (K): CA 59.587 59.587 57.319 2.268 RESID 92 (K): CB 32.239 32.239 31.793 0.446 RESID 92 (K): H 8.366 8.366 7.903 0.463 RESID 93 (G): N 108.853 108.853 108.254 0.599 RESID 93 (G): CA 45.968 45.968 45.239 0.729 RESID 93 (G): H 8.939 8.939 8.409 0.530 RESID 94 (K): N 115.629 115.629 118.701 -3.072 RESID 94 (K): HA 4.499 4.499 4.550 -0.051 RESID 94 (K): CA 54.376 54.376 55.022 -0.646 RESID 94 (K): CB 33.466 33.466 33.801 -0.335 RESID 94 (K): H 7.354 7.354 7.731 -0.377 RESID 95 (N): N 115.799 115.799 119.252 -3.453 RESID 95 (N): HA 4.482 4.482 5.042 -0.560 RESID 95 (N): CA 54.504 54.504 52.394 2.110 RESID 95 (N): CB 37.098 37.098 37.825 -0.727 RESID 95 (N): H 8.106 8.106 8.607 -0.501 RESID 96 (Q): N 113.336 113.336 117.748 -4.412 RESID 96 (Q): HA 5.210 5.210 4.917 0.293 RESID 96 (Q): CB 35.874 35.874 34.517 1.357 RESID 96 (Q): H 7.354 7.354 7.702 -0.348 RESID 97 (A): N 119.398 119.398 120.662 -1.264 RESID 97 (A): HA 4.925 4.925 4.696 0.229 RESID 97 (A): CA 51.566 51.566 51.318 0.248 RESID 97 (A): CB 24.215 24.215 22.582 1.633 RESID 97 (A): H 8.647 8.647 8.370 0.277 RESID 98 (F): N 116.037 116.037 116.598 -0.561 RESID 98 (F): HA 5.837 5.837 5.696 0.141 RESID 98 (F): CA 55.795 55.795 56.978 -1.183 RESID 98 (F): CB 43.495 43.495 44.250 -0.755 RESID 98 (F): H 9.084 9.084 9.144 -0.060 RESID 99 (I): N 118.305 118.305 113.834 4.471 RESID 99 (I): HA 4.764 4.764 4.946 -0.182 RESID 99 (I): CA 60.096 60.096 59.950 0.146 RESID 99 (I): CB 42.405 42.405 42.606 -0.201 RESID 99 (I): H 9.122 9.122 9.296 -0.174 RESID 100 (E): N 127.259 127.259 123.194 4.065 RESID 100 (E): HA 5.036 5.036 5.144 -0.108 RESID 100 (E): CA 54.651 54.651 54.636 0.015 RESID 100 (E): CB 33.823 33.823 33.608 0.216 RESID 100 (E): H 8.492 8.492 8.479 0.013 RESID 101 (M): N 123.186 123.186 125.899 -2.713 RESID 101 (M): HA 5.744 5.744 4.593 1.151 RESID 101 (M): CA 52.032 52.032 55.092 -3.060 RESID 101 (M): CB 32.623 32.623 33.910 -1.287 RESID 101 (M): H 8.879 8.879 8.949 -0.070 RESID 102 (N): N 116.695 116.695 120.246 -3.551 RESID 102 (N): HA 4.392 4.392 4.674 -0.282 RESID 102 (N): CA 56.592 56.592 55.440 1.152 RESID 102 (N): CB 37.748 37.748 40.340 -2.592 RESID 102 (N): H 9.131 9.131 9.120 0.011 RESID 103 (T): N 104.623 104.623 110.304 -5.681 RESID 103 (T): HA 4.817 4.817 4.626 0.191 RESID 103 (T): CA 58.908 58.908 59.811 -0.903 RESID 103 (T): CB 72.994 72.994 71.894 1.100 RESID 103 (T): H 7.326 7.326 7.550 -0.224 RESID 104 (E): N 122.574 122.574 124.249 -1.675 RESID 104 (E): HA 3.933 3.933 3.977 -0.044 RESID 104 (E): CA 60.193 60.193 59.926 0.267 RESID 104 (E): CB 29.434 29.434 29.524 -0.090 RESID 104 (E): H 9.370 9.370 9.118 0.252 RESID 105 (E): N 120.124 120.124 118.002 2.122 RESID 105 (E): HA 4.203 4.203 4.237 -0.034 RESID 105 (E): CA 60.277 60.277 58.718 1.559 RESID 105 (E): CB 29.233 29.233 29.200 0.034 RESID 105 (E): H 8.726 8.726 8.689 0.037 RESID 106 (A): N 124.279 124.279 123.229 1.050 RESID 106 (A): HA 4.282 4.282 4.516 -0.234 RESID 106 (A): CA 55.261 55.261 54.824 0.437 RESID 106 (A): CB 19.789 19.789 18.558 1.231 RESID 106 (A): H 8.367 8.367 8.249 0.118 RESID 107 (A): N 118.758 118.758 121.019 -2.261 RESID 107 (A): HA 4.071 4.071 4.121 -0.050 RESID 107 (A): CA 55.747 55.747 54.876 0.871 RESID 107 (A): CB 19.544 19.544 18.780 0.764 RESID 107 (A): H 7.457 7.457 7.982 -0.525 RESID 108 (N): N 116.774 116.774 117.379 -0.605 RESID 108 (N): HA 4.725 4.725 4.767 -0.042 RESID 108 (N): CB 39.644 39.644 38.313 1.331 RESID 108 (N): H 8.988 8.988 8.530 0.459 RESID 109 (T): N 116.907 116.907 117.301 -0.394 RESID 109 (T): HA 3.959 3.959 4.022 -0.063 RESID 109 (T): CA 66.836 66.836 66.134 0.702 RESID 109 (T): CB 68.762 68.762 68.890 -0.128 RESID 109 (T): H 8.602 8.602 8.147 0.455 RESID 110 (M): N 123.180 123.180 122.525 0.655 RESID 110 (M): HA 2.229 2.229 2.849 -0.620 RESID 110 (M): CA 59.188 59.188 59.267 -0.079 RESID 110 (M): CB 32.869 32.869 32.317 0.552 RESID 110 (M): H 7.807 7.807 7.795 0.012 RESID 111 (V): N 118.497 118.497 118.142 0.355 RESID 111 (V): HA 3.315 3.315 3.526 -0.211 RESID 111 (V): CA 67.388 67.388 66.519 0.869 RESID 111 (V): CB 31.339 31.339 31.010 0.329 RESID 111 (V): H 8.292 8.292 7.725 0.567 RESID 112 (N): N 118.524 118.524 118.090 0.434 RESID 112 (N): HA 4.395 4.395 4.461 -0.066 RESID 112 (N): CA 56.745 56.745 55.691 1.054 RESID 112 (N): CB 38.347 38.347 38.681 -0.334 RESID 112 (N): H 8.346 8.346 7.779 0.567 RESID 113 (Y): N 123.463 123.463 119.360 4.103 RESID 113 (Y): HA 4.102 4.102 4.347 -0.245 RESID 113 (Y): CA 62.422 62.422 61.475 0.947 RESID 113 (Y): CB 38.682 38.682 39.590 -0.908 RESID 113 (Y): H 8.316 8.316 7.512 0.804 RESID 114 (Y): N 116.024 116.024 116.918 -0.894 RESID 114 (Y): HA 5.264 5.264 4.742 0.522 RESID 114 (Y): CA 59.510 59.510 59.233 0.277 RESID 114 (Y): CB 37.319 37.319 37.424 -0.105 RESID 114 (Y): H 7.899 7.899 8.081 -0.182 RESID 115 (T): N 113.313 113.313 112.518 0.795 RESID 115 (T): HA 4.379 4.379 4.240 0.139 RESID 115 (T): CA 65.104 65.104 64.039 1.065 RESID 115 (T): CB 69.450 69.450 68.922 0.528 RESID 115 (T): H 7.654 7.654 8.144 -0.490 RESID 116 (S): N 116.083 116.083 114.468 1.615 RESID 116 (S): HA 4.577 4.577 4.572 0.005 RESID 116 (S): CA 59.658 59.658 57.935 1.723 RESID 116 (S): CB 64.422 64.422 64.128 0.294 RESID 116 (S): H 7.377 7.377 7.694 -0.317 RESID 117 (V): N 123.276 123.276 118.343 4.933 RESID 117 (V): HA 4.154 4.154 4.700 -0.546 RESID 117 (V): CA 61.222 61.222 60.018 1.204 RESID 117 (V): CB 33.310 33.310 35.547 -2.236 RESID 117 (V): H 7.710 7.710 7.516 0.194 RESID 118 (T): N 121.250 121.250 119.294 1.956 RESID 118 (T): HA 4.572 4.572 4.729 -0.157 RESID 118 (T): CA 60.999 60.999 59.614 1.385 RESID 118 (T): CB 70.259 70.259 68.960 1.299 RESID 118 (T): H 8.060 8.060 8.297 -0.237 RESID 119 (P): HA 4.550 4.550 4.469 0.081 RESID 119 (P): CA 62.447 62.447 62.575 -0.128 RESID 119 (P): CB 30.587 30.587 32.326 -1.739 RESID 120 (V): N 117.709 117.709 120.272 -2.563 RESID 120 (V): HA 4.792 4.792 4.531 0.261 RESID 120 (V): CA 59.893 59.893 61.129 -1.236 RESID 120 (V): CB 36.046 36.046 34.410 1.635 RESID 120 (V): H 7.678 7.678 8.232 -0.554 RESID 121 (L): N 123.961 123.961 126.530 -2.569 RESID 121 (L): HA 4.614 4.614 4.724 -0.110 RESID 121 (L): CA 54.193 54.193 53.853 0.340 RESID 121 (L): CB 46.727 46.727 45.130 1.597 RESID 121 (L): H 8.483 8.483 8.639 -0.156 RESID 122 (R): N 121.964 121.964 125.700 -3.736 RESID 122 (R): HA 3.911 3.911 3.934 -0.023 RESID 122 (R): CA 56.814 56.814 56.583 0.231 RESID 122 (R): CB 27.992 27.992 29.351 -1.359 RESID 122 (R): H 9.418 9.418 9.175 0.243 RESID 123 (G): N 102.866 102.866 102.587 0.279 RESID 123 (G): CA 45.564 45.564 44.941 0.623 RESID 123 (G): H 8.303 8.303 8.414 -0.111 RESID 124 (Q): N 122.073 122.073 120.542 1.531 RESID 124 (Q): HA 4.998 4.998 4.674 0.324 RESID 124 (Q): CA 52.147 52.147 52.290 -0.143 RESID 124 (Q): CB 30.878 30.878 29.581 1.297 RESID 124 (Q): H 8.005 8.005 7.984 0.021 RESID 125 (P): HA 4.862 4.862 5.206 -0.344 RESID 125 (P): CA 62.867 62.867 62.741 0.126 RESID 125 (P): CB 32.185 32.185 32.412 -0.227 RESID 126 (I): N 116.469 116.469 117.646 -1.177 RESID 126 (I): HA 4.572 4.572 4.416 0.156 RESID 126 (I): CA 59.106 59.106 58.830 0.276 RESID 126 (I): CB 39.955 39.955 41.220 -1.265 RESID 126 (I): H 7.609 7.609 8.108 -0.499 RESID 127 (Y): N 117.550 117.550 119.527 -1.977 RESID 127 (Y): HA 4.856 4.856 4.460 0.396 RESID 127 (Y): CA 56.912 56.912 58.706 -1.794 RESID 127 (Y): CB 41.047 41.047 39.279 1.768 RESID 127 (Y): H 7.580 7.580 7.905 -0.325 RESID 128 (I): N 122.996 122.996 120.007 2.989 RESID 128 (I): HA 4.807 4.807 4.817 -0.010 RESID 128 (I): CA 59.873 59.873 59.768 0.105 RESID 128 (I): CB 40.955 40.955 41.175 -0.220 RESID 128 (I): H 8.358 8.358 8.518 -0.160 RESID 129 (Q): HA 4.633 4.633 4.695 -0.062 RESID 129 (Q): CA 54.028 54.028 53.556 0.472 RESID 130 (F): N 119.970 119.970 119.668 0.302 RESID 130 (F): HA 4.729 4.729 4.753 -0.024 RESID 130 (F): CA 60.078 60.078 59.676 0.402 RESID 130 (F): CB 39.959 39.959 40.019 -0.060 RESID 130 (F): H 8.854 8.854 8.765 0.089 RESID 131 (S): N 116.736 116.736 112.623 4.113 RESID 131 (S): HA 4.665 4.665 5.109 -0.444 RESID 131 (S): CA 55.140 55.140 56.093 -0.953 RESID 131 (S): H 9.125 9.125 8.176 0.949 RESID 132 (N): N 123.064 123.064 124.104 -1.040 RESID 132 (N): HA 4.565 4.565 4.740 -0.175 RESID 132 (N): CB 38.317 38.317 38.943 -0.626 RESID 132 (N): H 8.756 8.756 8.333 0.423 RESID 133 (H): HA 4.416 4.416 4.522 -0.106 RESID 133 (H): CB 29.742 29.742 30.566 -0.824 RESID 133 (H): H 8.692 8.692 7.549 1.143 RESID 134 (K): N 121.215 121.215 122.616 -1.401 RESID 134 (K): HA 4.469 4.469 4.322 0.147 RESID 134 (K): CA 56.623 56.623 58.146 -1.523 RESID 134 (K): CB 33.037 33.037 33.373 -0.337 RESID 134 (K): H 8.768 8.768 8.681 0.087 RESID 135 (E): N 114.817 114.817 114.328 0.489 RESID 135 (E): HA 4.308 4.308 4.719 -0.411 RESID 135 (E): CA 54.859 54.859 55.120 -0.261 RESID 135 (E): CB 32.466 32.466 32.790 -0.324 RESID 135 (E): H 7.691 7.691 7.985 -0.294 RESID 136 (L): N 122.603 122.603 124.235 -1.632 RESID 136 (L): HA 4.625 4.625 4.267 0.358 RESID 136 (L): CA 53.906 53.906 54.559 -0.653 RESID 136 (L): CB 43.531 43.531 41.089 2.442 RESID 136 (L): H 8.687 8.687 8.536 0.151 RESID 137 (K): N 126.409 126.409 124.382 2.027 RESID 137 (K): HA 4.553 4.553 4.508 0.044 RESID 137 (K): CB 33.109 33.109 34.836 -1.726 RESID 137 (K): H 9.159 9.159 8.323 0.836 RESID 138 (T): HA 4.788 4.788 4.384 0.404 RESID 138 (T): CA 60.386 60.386 61.893 -1.507 RESID 138 (T): CB 70.443 70.443 69.612 0.830 RESID 138 (T): H 8.675 8.675 8.508 0.167 RESID 139 (D): N 122.044 122.044 119.135 2.909 RESID 139 (D): HA 4.670 4.670 4.676 -0.006 RESID 139 (D): CA 54.715 54.715 54.076 0.639 RESID 139 (D): CB 41.346 41.346 41.022 0.325 RESID 139 (D): H 8.405 8.405 9.033 -0.628 RESID 140 (S): N 114.360 114.360 113.009 1.351 RESID 140 (S): HA 4.489 4.489 4.659 -0.170 RESID 140 (S): CA 58.300 58.300 58.190 0.110 RESID 140 (S): CB 63.512 63.512 64.075 -0.563 RESID 140 (S): H 8.279 8.279 8.128 0.151 RESID 141 (S): N 115.696 115.696 117.397 -1.701 RESID 141 (S): HA 4.500 4.500 4.878 -0.378 RESID 141 (S): CA 58.710 58.710 56.144 2.567 RESID 141 (S): CB 63.828 63.828 64.027 -0.199 RESID 141 (S): H 8.106 8.106 7.505 0.601 RESID 142 (P): HA 4.543 4.543 4.420 0.123 RESID 142 (P): CA 64.847 64.847 63.656 1.191 RESID 142 (P): CB 32.064 32.064 31.882 0.182 RESID 143 (N): N 116.422 116.422 117.398 -0.976 RESID 143 (N): HA 4.681 4.681 4.477 0.204 RESID 143 (N): CA 54.616 54.616 54.620 -0.004 RESID 143 (N): CB 38.645 38.645 38.535 0.110 RESID 143 (N): H 8.381 8.381 8.048 0.333 RESID 144 (Q): N 121.280 121.280 120.861 0.419 RESID 144 (Q): HA 4.402 4.402 3.944 0.458 RESID 144 (Q): CA 57.559 57.559 58.908 -1.349 RESID 144 (Q): CB 28.900 28.900 28.595 0.305 RESID 144 (Q): H 8.129 8.129 7.602 0.527 RESID 145 (A): N 123.393 123.393 120.293 3.100 RESID 145 (A): HA 4.277 4.277 4.128 0.148 RESID 145 (A): CA 55.183 55.183 54.612 0.571 RESID 145 (A): CB 18.350 18.350 18.379 -0.029 RESID 145 (A): H 8.333 8.333 7.690 0.643 RESID 146 (R): N 118.694 118.694 118.214 0.480 RESID 146 (R): HA 4.246 4.246 4.179 0.067 RESID 146 (R): CA 58.458 58.458 57.796 0.662 RESID 146 (R): CB 30.577 30.577 30.172 0.405 RESID 146 (R): H 8.039 8.039 7.614 0.425 RESID 147 (A): N 123.975 123.975 121.674 2.301 RESID 147 (A): HA 4.115 4.115 4.210 -0.095 RESID 147 (A): CA 55.076 55.076 54.801 0.275 RESID 147 (A): CB 18.646 18.646 18.329 0.317 RESID 147 (A): H 7.927 7.927 7.600 0.327 RESID 148 (Q): N 117.223 117.223 117.458 -0.235 RESID 148 (Q): HA 4.150 4.150 4.112 0.038 RESID 148 (Q): CA 58.152 58.152 58.125 0.027 RESID 148 (Q): CB 28.690 28.690 28.818 -0.128 RESID 148 (Q): H 8.468 8.468 8.247 0.221 RESID 149 (A): N 122.546 122.546 120.580 1.966 RESID 149 (A): HA 4.261 4.261 4.340 -0.079 RESID 149 (A): CA 54.230 54.230 53.878 0.352 RESID 149 (A): CB 18.509 18.509 18.799 -0.290 RESID 149 (A): H 8.126 8.126 7.498 0.628 RESID 150 (A): N 122.015 122.015 121.758 0.257 RESID 150 (A): HA 4.273 4.273 4.099 0.174 RESID 150 (A): CA 54.206 54.206 54.427 -0.221 RESID 150 (A): CB 18.731 18.731 18.436 0.295 RESID 150 (A): H 7.871 7.871 7.769 0.102 RESID 151 (L): N 119.651 119.651 117.346 2.305 RESID 151 (L): HA 4.164 4.164 4.002 0.162 RESID 151 (L): CA 57.144 57.144 56.515 0.629 RESID 151 (L): CB 42.148 42.148 41.851 0.297 RESID 151 (L): H 8.117 8.117 7.755 0.362 RESID 152 (Q): N 118.911 118.911 115.603 3.308 RESID 152 (Q): HA 4.237 4.237 4.138 0.099 RESID 152 (Q): CA 57.487 57.487 57.484 0.003 RESID 152 (Q): CB 28.802 28.802 28.907 -0.105 RESID 152 (Q): H 8.149 8.149 7.473 0.676 RESID 153 (A): N 122.168 122.168 120.918 1.250 RESID 153 (A): HA 4.295 4.295 4.297 -0.002 RESID 153 (A): CA 53.784 53.784 53.873 -0.089 RESID 153 (A): CB 18.635 18.635 19.502 -0.867 RESID 153 (A): H 7.879 7.879 7.411 0.468 RESID 154 (V): N 115.440 115.440 111.184 4.256 RESID 154 (V): HA 4.172 4.172 4.271 -0.099 RESID 154 (V): CA 63.139 63.139 62.385 0.755 RESID 154 (V): CB 32.383 32.383 32.453 -0.070 RESID 154 (V): H 7.651 7.651 7.484 0.167 RESID 155 (N): N 120.174 120.174 117.497 2.677 RESID 155 (N): HA 4.827 4.827 4.898 -0.071 RESID 155 (N): CA 53.906 53.906 52.666 1.240 RESID 155 (N): CB 39.085 39.085 41.890 -2.805 RESID 155 (N): H 8.178 8.178 7.506 0.672 RESID 156 (S): N 116.109 116.109 114.557 1.552 RESID 156 (S): HA 4.422 4.422 4.668 -0.246 RESID 156 (S): CA 59.160 59.160 57.717 1.443 RESID 156 (S): CB 63.767 63.767 63.986 -0.220 RESID 156 (S): H 8.276 8.276 8.150 0.126 RESID 157 (V): N 121.074 121.074 124.284 -3.210 RESID 157 (V): HA 4.185 4.185 4.478 -0.293 RESID 157 (V): CA 62.718 62.718 61.527 1.191 RESID 157 (V): CB 32.638 32.638 34.334 -1.696 RESID 157 (V): H 7.964 7.964 8.408 -0.444 RESID 158 (Q): N 123.454 123.454 121.714 1.740 RESID 158 (Q): HA 4.414 4.414 4.131 0.283 RESID 158 (Q): CA 56.029 56.029 56.500 -0.471 RESID 158 (Q): CB 29.540 29.540 28.765 0.775 RESID 158 (Q): H 8.363 8.363 8.430 -0.067 RESID 159 (S): N 117.041 117.041 113.086 3.955 RESID 159 (S): HA 4.524 4.524 4.198 0.326 RESID 159 (S): CA 58.714 58.714 58.636 0.078 RESID 159 (S): CB 63.767 63.767 62.759 1.008 RESID 159 (S): H 8.308 8.308 8.151 0.157 RESID 160 (G): N 110.469 110.469 108.238 2.231 RESID 160 (G): CA 45.520 45.520 44.632 0.888 RESID 160 (G): H 8.375 8.375 7.623 0.752 RESID 161 (N): N 118.524 118.524 116.705 1.819 RESID 161 (N): HA 4.709 4.709 4.685 0.024 RESID 161 (N): CB 39.077 39.077 38.502 0.575 RESID 161 (N): H 8.295 8.295 8.499 -0.204 RESID 162 (L): HA 4.395 4.395 4.536 -0.141 RESID 162 (L): CA 55.363 55.363 55.110 0.253 RESID 162 (L): CB 42.458 42.458 44.084 -1.625 RESID 162 (L): H 8.192 8.192 7.280 0.912 N HA C CA CB H RESID 44 (S): ----- -0.081 ----- 1.531 0.004 ----- RESID 45 (K): 0.273 -0.068 ----- -0.144 0.211 -0.227 RESID 46 (K): 0.220 0.054 ----- 1.153 1.389 -0.545 RESID 47 (F): 2.416 0.012 ----- 0.528 -2.131 0.557 RESID 48 (K): 0.673 -0.172 ----- 1.099 -0.465 -0.337 RESID 49 (G): 0.545 ----- ----- 0.891 ----- -0.594 RESID 50 (D): 3.998 -0.028 ----- 2.143 -1.153 0.132 RESID 51 (S): 1.999 0.076 ----- -1.205 1.214 -0.180 RESID 52 (R): 3.317 -0.074 ----- ----- -0.947 0.633 RESID 53 (S): 2.384 -0.176 ----- 0.784 -0.793 0.503 RESID 54 (A): 0.994 -0.203 ----- 0.421 0.000 0.008 RESID 55 (G): -4.173 ----- ----- 0.346 ----- -0.449 RESID 56 (V): 2.065 -0.039 ----- 1.288 -1.612 0.452 RESID 57 (P): ----- -0.093 ----- 0.806 -0.051 ----- RESID 58 (S): -1.174 0.253 ----- -1.948 1.066 -1.132 RESID 59 (R): -0.528 -0.318 ----- 2.505 1.586 -0.105 RESID 60 (V): -0.176 -0.206 ----- 0.767 -2.694 1.462 RESID 61 (I): 4.761 -0.245 ----- -0.838 -2.196 0.357 RESID 62 (H): 4.007 -0.217 ----- ----- 0.653 -0.051 RESID 63 (I): 4.848 0.253 ----- 0.062 -1.071 0.575 RESID 64 (R): -1.321 0.177 ----- -0.653 -0.182 -0.007 RESID 65 (K): -4.339 -0.055 ----- -0.508 -1.115 0.139 RESID 66 (L): -5.995 -0.076 ----- -0.662 -0.923 0.154 RESID 67 (P): ----- 0.083 ----- -0.250 ----- ----- RESID 68 (I): 0.701 -0.065 ----- -0.310 -0.598 0.034 RESID 69 (D): -0.743 0.019 ----- -1.904 -0.292 -0.057 RESID 70 (V): -1.762 -0.064 ----- -0.289 -1.814 -0.425 RESID 71 (T): -3.162 0.318 ----- -1.074 2.166 -0.085 RESID 72 (E): 2.450 -0.356 ----- 3.776 0.077 0.813 RESID 73 (G): -4.066 ----- ----- 1.013 ----- 0.999 RESID 74 (E): -0.088 -0.169 ----- 0.819 1.744 -0.063 RESID 75 (V): 0.170 -0.223 ----- 0.892 -0.130 -0.068 RESID 76 (I): 3.124 -0.361 ----- 2.993 0.404 1.340 RESID 77 (S): -3.533 -0.222 ----- 0.950 -0.154 0.021 RESID 78 (L): 2.113 -0.335 ----- 0.353 1.296 -0.174 RESID 79 (G): -3.137 ----- ----- 0.611 ----- 0.047 RESID 80 (L): -2.322 -0.237 ----- 0.526 -0.175 -0.171 RESID 81 (P): ----- 0.005 ----- -0.547 -0.070 ----- RESID 82 (F): -4.567 -0.149 ----- 0.178 1.437 -0.118 RESID 83 (G): 0.933 ----- ----- 1.353 ----- 0.167 RESID 84 (K): -1.396 0.202 ----- -1.194 0.909 -0.783 RESID 85 (V): 2.346 0.032 ----- 1.370 -3.175 -0.234 RESID 86 (T): -0.165 -0.204 ----- 1.534 -2.211 0.226 RESID 87 (N): -1.222 -0.243 ----- 0.424 -1.006 0.068 RESID 88 (L): 0.157 -0.008 ----- -0.295 0.584 0.236 RESID 89 (L): 1.418 -0.061 ----- 0.384 -0.945 -0.306 RESID 90 (M): 5.147 -0.036 ----- 0.367 -2.432 1.077 RESID 91 (L): 0.696 0.192 ----- -1.151 0.243 -0.531 RESID 92 (K): 1.415 -0.199 ----- 2.268 0.446 0.463 RESID 93 (G): 0.599 ----- ----- 0.729 ----- 0.530 RESID 94 (K): -3.072 -0.051 ----- -0.646 -0.335 -0.377 RESID 95 (N): -3.453 -0.560 ----- 2.110 -0.727 -0.501 RESID 96 (Q): -4.412 0.293 ----- ----- 1.357 -0.348 RESID 97 (A): -1.264 0.229 ----- 0.248 1.633 0.277 RESID 98 (F): -0.561 0.141 ----- -1.183 -0.755 -0.060 RESID 99 (I): 4.471 -0.182 ----- 0.146 -0.201 -0.174 RESID 100 (E): 4.065 -0.108 ----- 0.015 0.216 0.013 RESID 101 (M): -2.713 1.151 ----- -3.060 -1.287 -0.070 RESID 102 (N): -3.551 -0.282 ----- 1.152 -2.592 0.011 RESID 103 (T): -5.681 0.191 ----- -0.903 1.100 -0.224 RESID 104 (E): -1.675 -0.044 ----- 0.267 -0.090 0.252 RESID 105 (E): 2.122 -0.034 ----- 1.559 0.034 0.037 RESID 106 (A): 1.050 -0.234 ----- 0.437 1.231 0.118 RESID 107 (A): -2.261 -0.050 ----- 0.871 0.764 -0.525 RESID 108 (N): -0.605 -0.042 ----- ----- 1.331 0.459 RESID 109 (T): -0.394 -0.063 ----- 0.702 -0.128 0.455 RESID 110 (M): 0.655 -0.620 ----- -0.079 0.552 0.012 RESID 111 (V): 0.355 -0.211 ----- 0.869 0.329 0.567 RESID 112 (N): 0.434 -0.066 ----- 1.054 -0.334 0.567 RESID 113 (Y): 4.103 -0.245 ----- 0.947 -0.908 0.804 RESID 114 (Y): -0.894 0.522 ----- 0.277 -0.105 -0.182 RESID 115 (T): 0.795 0.139 ----- 1.065 0.528 -0.490 RESID 116 (S): 1.615 0.005 ----- 1.723 0.294 -0.317 RESID 117 (V): 4.933 -0.546 ----- 1.204 -2.236 0.194 RESID 118 (T): 1.956 -0.157 ----- 1.385 1.299 -0.237 RESID 119 (P): ----- 0.081 ----- -0.128 -1.739 ----- RESID 120 (V): -2.563 0.261 ----- -1.236 1.635 -0.554 RESID 121 (L): -2.569 -0.110 ----- 0.340 1.597 -0.156 RESID 122 (R): -3.736 -0.023 ----- 0.231 -1.359 0.243 RESID 123 (G): 0.279 ----- ----- 0.623 ----- -0.111 RESID 124 (Q): 1.531 0.324 ----- -0.143 1.297 0.021 RESID 125 (P): ----- -0.344 ----- 0.126 -0.227 ----- RESID 126 (I): -1.177 0.156 ----- 0.276 -1.265 -0.499 RESID 127 (Y): -1.977 0.396 ----- -1.794 1.768 -0.325 RESID 128 (I): 2.989 -0.010 ----- 0.105 -0.220 -0.160 RESID 129 (Q): ----- -0.062 ----- 0.472 ----- ----- RESID 130 (F): 0.302 -0.024 ----- 0.402 -0.060 0.089 RESID 131 (S): 4.113 -0.444 ----- -0.953 ----- 0.949 RESID 132 (N): -1.040 -0.175 ----- ----- -0.626 0.423 RESID 133 (H): ----- -0.106 ----- ----- -0.824 1.143 RESID 134 (K): -1.401 0.147 ----- -1.523 -0.337 0.087 RESID 135 (E): 0.489 -0.411 ----- -0.261 -0.324 -0.294 RESID 136 (L): -1.632 0.358 ----- -0.653 2.442 0.151 RESID 137 (K): 2.027 0.044 ----- ----- -1.726 0.836 RESID 138 (T): ----- 0.404 ----- -1.507 0.830 0.167 RESID 139 (D): 2.909 -0.006 ----- 0.639 0.325 -0.628 RESID 140 (S): 1.351 -0.170 ----- 0.110 -0.563 0.151 RESID 141 (S): -1.701 -0.378 ----- 2.567 -0.199 0.601 RESID 142 (P): ----- 0.123 ----- 1.191 0.182 ----- RESID 143 (N): -0.976 0.204 ----- -0.004 0.110 0.333 RESID 144 (Q): 0.419 0.458 ----- -1.349 0.305 0.527 RESID 145 (A): 3.100 0.148 ----- 0.571 -0.029 0.643 RESID 146 (R): 0.480 0.067 ----- 0.662 0.405 0.425 RESID 147 (A): 2.301 -0.095 ----- 0.275 0.317 0.327 RESID 148 (Q): -0.235 0.038 ----- 0.027 -0.128 0.221 RESID 149 (A): 1.966 -0.079 ----- 0.352 -0.290 0.628 RESID 150 (A): 0.257 0.174 ----- -0.221 0.295 0.102 RESID 151 (L): 2.305 0.162 ----- 0.629 0.297 0.362 RESID 152 (Q): 3.308 0.099 ----- 0.003 -0.105 0.676 RESID 153 (A): 1.250 -0.002 ----- -0.089 -0.867 0.468 RESID 154 (V): 4.256 -0.099 ----- 0.755 -0.070 0.167 RESID 155 (N): 2.677 -0.071 ----- 1.240 -2.805 0.672 RESID 156 (S): 1.552 -0.246 ----- 1.443 -0.220 0.126 RESID 157 (V): -3.210 -0.293 ----- 1.191 -1.696 -0.444 RESID 158 (Q): 1.740 0.283 ----- -0.471 0.775 -0.067 RESID 159 (S): 3.955 0.326 ----- 0.078 1.008 0.157 RESID 160 (G): 2.231 ----- ----- 0.888 ----- 0.752 RESID 161 (N): 1.819 0.024 ----- ----- 0.575 -0.204 RESID 162 (L): ----- -0.141 ----- 0.253 -1.625 0.912 DATA CS_STAT_INFO N RMS: 2.558 ppm Count: 109 Average Difference: -0.324 +/- 2.550 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 128 Average Difference: 0.011 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 111 Average Difference: -0.335 +/- 1.067 ppm DATA CS_STAT_INFO CB RMS: 1.157 ppm Count: 109 Average Difference: 0.146 +/- 1.153 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 112 Average Difference: -0.124 +/- 0.462 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 43 (D): N 121.087 121.087 118.562 2.525 RESID 43 (D): HA 4.685 4.685 4.636 0.049 RESID 43 (D): CB 41.399 41.399 41.139 0.260 RESID 43 (D): H 8.570 8.570 8.492 0.078 RESID 44 (S): HA 4.431 4.431 4.602 -0.171 RESID 44 (S): CA 59.142 59.142 57.439 1.703 RESID 44 (S): CB 63.641 63.641 64.447 -0.806 RESID 45 (K): N 122.562 122.562 121.593 0.969 RESID 45 (K): HA 4.300 4.300 4.382 -0.082 RESID 45 (K): CA 56.486 56.486 56.312 0.174 RESID 45 (K): CB 33.111 33.111 32.701 0.410 RESID 45 (K): H 8.244 8.244 8.414 -0.170 RESID 46 (K): N 121.127 121.127 119.579 1.548 RESID 46 (K): HA 4.306 4.306 4.083 0.223 RESID 46 (K): CA 56.900 56.900 58.271 -1.371 RESID 46 (K): CB 33.124 33.124 31.633 1.491 RESID 46 (K): H 8.047 8.047 8.677 -0.630 RESID 47 (F): N 120.886 120.886 118.053 2.833 RESID 47 (F): HA 4.654 4.654 4.465 0.189 RESID 47 (F): CA 57.787 57.787 58.575 -0.788 RESID 47 (F): CB 39.565 39.565 38.824 0.741 RESID 47 (F): H 8.164 8.164 7.962 0.202 RESID 48 (K): N 123.526 123.526 118.866 4.660 RESID 48 (K): HA 4.342 4.342 4.548 -0.206 RESID 48 (K): CA 56.796 56.796 54.856 1.940 RESID 48 (K): CB 32.662 32.662 33.606 -0.944 RESID 48 (K): H 8.210 8.210 7.382 0.828 RESID 49 (G): N 109.273 109.273 107.565 1.708 RESID 49 (G): CA 45.490 45.490 44.928 0.562 RESID 49 (G): H 7.874 7.874 8.227 -0.353 RESID 50 (D): N 120.470 120.470 120.548 -0.078 RESID 50 (D): HA 4.692 4.692 4.720 -0.028 RESID 50 (D): CA 54.661 54.661 53.630 1.031 RESID 50 (D): CB 41.523 41.523 42.134 -0.611 RESID 50 (D): H 8.232 8.232 8.292 -0.060 RESID 51 (S): N 116.640 116.640 115.811 0.829 RESID 51 (S): HA 4.469 4.469 4.256 0.213 RESID 51 (S): CA 58.951 58.951 60.854 -1.903 RESID 51 (S): CB 63.803 63.803 63.406 0.397 RESID 51 (S): H 8.352 8.352 8.629 -0.277 RESID 52 (R): N 122.697 122.697 118.003 4.694 RESID 52 (R): HA 4.484 4.484 4.362 0.122 RESID 52 (R): CB 30.781 30.781 30.317 0.464 RESID 52 (R): H 8.365 8.365 8.014 0.351 RESID 53 (S): N 116.356 116.356 115.340 1.016 RESID 53 (S): HA 4.514 4.514 4.529 -0.015 RESID 53 (S): CA 58.530 58.530 57.932 0.598 RESID 53 (S): CB 63.965 63.965 64.310 -0.345 RESID 53 (S): H 8.223 8.223 7.757 0.466 RESID 54 (A): N 125.938 125.938 121.855 4.083 RESID 54 (A): HA 4.446 4.446 4.878 -0.432 RESID 54 (A): CA 52.866 52.866 51.725 1.141 RESID 54 (A): CB 19.507 19.507 20.913 -1.406 RESID 54 (A): H 8.299 8.299 7.985 0.314 RESID 55 (G): N 107.428 107.428 108.221 -0.793 RESID 55 (G): CA 45.222 45.222 45.435 -0.213 RESID 55 (G): H 8.288 8.288 8.750 -0.462 RESID 56 (V): N 120.989 120.989 116.870 4.119 RESID 56 (V): HA 4.325 4.325 3.849 0.476 RESID 56 (V): CA 59.819 59.819 60.556 -0.737 RESID 56 (V): CB 32.706 32.706 31.477 1.229 RESID 56 (V): H 7.907 7.907 7.004 0.903 RESID 57 (P): HA 4.532 4.532 4.592 -0.060 RESID 57 (P): CA 64.641 64.641 63.826 0.815 RESID 57 (P): CB 32.303 32.303 32.261 0.042 RESID 58 (S): N 114.115 114.115 115.385 -1.270 RESID 58 (S): HA 4.627 4.627 4.434 0.193 RESID 58 (S): CA 55.867 55.867 58.388 -2.521 RESID 58 (S): CB 65.207 65.207 63.941 1.266 RESID 58 (S): H 6.755 6.755 7.918 -1.163 RESID 59 (R): N 119.824 119.824 123.070 -3.246 RESID 59 (R): HA 4.302 4.302 4.459 -0.157 RESID 59 (R): CA 57.805 57.805 56.571 1.234 RESID 59 (R): CB 31.074 31.074 30.061 1.013 RESID 59 (R): H 8.697 8.697 8.825 -0.128 RESID 60 (V): N 119.347 119.347 119.250 0.097 RESID 60 (V): HA 4.869 4.869 5.184 -0.315 RESID 60 (V): CA 61.650 61.650 61.541 0.109 RESID 60 (V): CB 32.124 32.124 33.959 -1.835 RESID 60 (V): H 8.803 8.803 7.636 1.167 RESID 61 (I): N 129.046 129.046 125.176 3.870 RESID 61 (I): HA 4.588 4.588 4.728 -0.140 RESID 61 (I): CA 59.142 59.142 60.160 -1.018 RESID 61 (I): CB 40.346 40.346 42.294 -1.948 RESID 61 (I): H 9.495 9.495 8.908 0.587 RESID 62 (H): N 128.103 128.103 125.985 2.118 RESID 62 (H): HA 5.024 5.024 5.293 -0.269 RESID 62 (H): CB 34.318 34.318 33.252 1.067 RESID 62 (H): H 9.304 9.304 9.366 -0.062 RESID 63 (I): N 127.360 127.360 121.108 6.252 RESID 63 (I): HA 4.783 4.783 4.596 0.187 RESID 63 (I): CA 59.605 59.605 59.032 0.572 RESID 63 (I): CB 40.247 40.247 41.276 -1.029 RESID 63 (I): H 8.587 8.587 7.850 0.737 RESID 64 (R): N 122.183 122.183 121.129 1.054 RESID 64 (R): HA 4.866 4.866 5.250 -0.384 RESID 64 (R): CA 53.976 53.976 54.387 -0.411 RESID 64 (R): CB 34.097 34.097 33.983 0.114 RESID 64 (R): H 8.607 8.607 8.388 0.219 RESID 65 (K): N 114.245 114.245 115.166 -0.921 RESID 65 (K): HA 3.837 3.837 3.872 -0.035 RESID 65 (K): CA 56.689 56.689 57.254 -0.565 RESID 65 (K): CB 29.283 29.283 30.538 -1.255 RESID 65 (K): H 8.468 8.468 8.395 0.073 RESID 66 (L): N 115.973 115.973 122.113 -6.140 RESID 66 (L): HA 4.104 4.104 4.167 -0.063 RESID 66 (L): CA 53.570 53.570 54.402 -0.832 RESID 66 (L): CB 41.907 41.907 42.767 -0.860 RESID 66 (L): H 7.784 7.784 7.378 0.406 RESID 67 (P): HA 4.517 4.517 4.519 -0.002 RESID 67 (P): CA 62.355 62.355 62.533 -0.178 RESID 68 (I): N 121.007 121.007 119.522 1.485 RESID 68 (I): HA 3.922 3.922 4.001 -0.079 RESID 68 (I): CA 63.187 63.187 62.565 0.622 RESID 68 (I): CB 38.439 38.439 38.616 -0.177 RESID 68 (I): H 8.387 8.387 8.131 0.256 RESID 69 (D): N 117.859 117.859 120.292 -2.433 RESID 69 (D): HA 4.578 4.578 4.568 0.010 RESID 69 (D): CA 53.588 53.588 55.113 -1.525 RESID 69 (D): CB 39.613 39.613 40.569 -0.956 RESID 69 (D): H 8.363 8.363 8.427 -0.064 RESID 70 (V): N 117.787 117.787 119.154 -1.367 RESID 70 (V): HA 4.051 4.051 4.078 -0.027 RESID 70 (V): CA 62.118 62.118 62.298 -0.180 RESID 70 (V): CB 32.002 32.002 33.228 -1.226 RESID 70 (V): H 7.002 7.002 7.435 -0.433 RESID 71 (T): N 115.673 115.673 117.450 -1.777 RESID 71 (T): HA 4.700 4.700 4.446 0.254 RESID 71 (T): CA 60.279 60.279 59.985 0.294 RESID 71 (T): CB 72.639 72.639 71.492 1.147 RESID 71 (T): H 8.138 8.138 8.631 -0.493 RESID 72 (E): N 121.506 121.506 120.966 0.540 RESID 72 (E): HA 3.951 3.951 4.181 -0.230 RESID 72 (E): CA 61.505 61.505 58.381 3.124 RESID 72 (E): CB 29.110 29.110 28.415 0.695 RESID 72 (E): H 9.653 9.653 8.913 0.740 RESID 73 (G): N 104.499 104.499 108.336 -3.837 RESID 73 (G): CA 47.190 47.190 46.145 1.045 RESID 73 (G): H 8.802 8.802 8.004 0.798 RESID 74 (E): N 121.341 121.341 121.907 -0.566 RESID 74 (E): HA 4.021 4.021 4.121 -0.100 RESID 74 (E): CA 59.269 59.269 58.749 0.520 RESID 74 (E): CB 30.860 30.860 29.482 1.378 RESID 74 (E): H 7.631 7.631 7.559 0.072 RESID 75 (V): N 119.029 119.029 118.960 0.069 RESID 75 (V): HA 3.503 3.503 3.752 -0.249 RESID 75 (V): CA 66.940 66.940 65.926 1.014 RESID 75 (V): CB 31.332 31.332 31.451 -0.119 RESID 75 (V): H 7.454 7.454 7.395 0.059 RESID 76 (I): N 118.098 118.098 116.936 1.162 RESID 76 (I): HA 3.591 3.591 3.873 -0.282 RESID 76 (I): CA 66.091 66.091 63.843 2.248 RESID 76 (I): CB 38.465 38.465 38.238 0.227 RESID 76 (I): H 8.381 8.381 7.266 1.115 RESID 77 (S): N 113.730 113.730 117.063 -3.333 RESID 77 (S): HA 4.101 4.101 4.329 -0.228 RESID 77 (S): CA 62.431 62.431 61.511 0.919 RESID 77 (S): CB 63.006 63.006 63.147 -0.141 RESID 77 (S): H 7.890 7.890 7.884 0.006 RESID 78 (L): N 119.724 119.724 116.118 3.606 RESID 78 (L): HA 4.342 4.342 4.592 -0.250 RESID 78 (L): CA 56.973 56.973 56.191 0.782 RESID 78 (L): CB 42.811 42.811 41.769 1.042 RESID 78 (L): H 7.518 7.518 7.538 -0.020 RESID 79 (G): N 102.110 102.110 104.468 -2.358 RESID 79 (G): CA 46.081 46.081 44.852 1.229 RESID 79 (G): H 7.949 7.949 7.618 0.331 RESID 80 (L): N 119.851 119.851 123.659 -3.808 RESID 80 (L): HA 4.661 4.661 4.757 -0.096 RESID 80 (L): CA 57.847 57.847 57.923 -0.076 RESID 80 (L): CB 40.388 40.388 40.623 -0.235 RESID 80 (L): H 7.163 7.163 7.301 -0.138 RESID 81 (P): HA 4.127 4.127 4.139 -0.012 RESID 81 (P): CA 64.817 64.817 64.868 -0.050 RESID 81 (P): CB 30.745 30.745 30.855 -0.110 RESID 82 (F): N 112.312 112.312 117.033 -4.721 RESID 82 (F): HA 4.491 4.491 4.702 -0.211 RESID 82 (F): CA 58.225 58.225 57.790 0.435 RESID 82 (F): CB 40.814 40.814 40.303 0.511 RESID 82 (F): H 7.780 7.780 7.239 0.541 RESID 83 (G): N 106.373 106.373 105.690 0.683 RESID 83 (G): CA 45.626 45.626 44.605 1.021 RESID 83 (G): H 7.619 7.619 7.593 0.026 RESID 84 (K): N 118.665 118.665 121.111 -2.446 RESID 84 (K): HA 4.495 4.495 4.442 0.053 RESID 84 (K): CA 55.108 55.108 55.568 -0.460 RESID 84 (K): CB 34.061 34.061 32.873 1.188 RESID 84 (K): H 7.477 7.477 8.495 -1.018 RESID 85 (V): N 126.117 126.117 127.098 -0.981 RESID 85 (V): HA 4.669 4.669 4.421 0.248 RESID 85 (V): CA 61.950 61.950 62.166 -0.216 RESID 85 (V): CB 32.297 32.297 32.422 -0.125 RESID 85 (V): H 8.229 8.229 8.655 -0.426 RESID 86 (T): N 119.090 119.090 119.800 -0.710 RESID 86 (T): HA 4.322 4.322 4.838 -0.516 RESID 86 (T): CA 62.949 62.949 61.004 1.945 RESID 86 (T): CB 68.640 68.640 70.352 -1.712 RESID 86 (T): H 9.217 9.217 8.936 0.281 RESID 87 (N): N 117.616 117.616 118.776 -1.160 RESID 87 (N): HA 4.837 4.837 5.005 -0.168 RESID 87 (N): CA 52.570 52.570 53.056 -0.486 RESID 87 (N): CB 41.273 41.273 42.612 -1.339 RESID 87 (N): H 7.933 7.933 7.753 0.180 RESID 88 (L): N 121.922 121.922 121.589 0.333 RESID 88 (L): HA 4.994 4.994 4.858 0.136 RESID 88 (L): CA 54.684 54.684 54.875 -0.191 RESID 88 (L): CB 46.206 46.206 45.907 0.299 RESID 88 (L): H 8.571 8.571 8.383 0.188 RESID 89 (L): N 125.206 125.206 125.267 -0.061 RESID 89 (L): HA 4.831 4.831 4.874 -0.043 RESID 89 (L): CA 54.525 54.525 54.772 -0.246 RESID 89 (L): CB 45.934 45.934 46.197 -0.263 RESID 89 (L): H 8.868 8.868 9.015 -0.147 RESID 90 (M): N 126.444 126.444 123.515 2.929 RESID 90 (M): HA 4.774 4.774 4.639 0.135 RESID 90 (M): CA 54.733 54.733 55.056 -0.323 RESID 90 (M): CB 33.348 33.348 33.585 -0.237 RESID 90 (M): H 9.340 9.340 8.022 1.318 RESID 91 (L): N 126.055 126.055 124.553 1.502 RESID 91 (L): HA 4.759 4.759 4.519 0.240 RESID 91 (L): CA 52.898 52.898 55.353 -2.455 RESID 91 (L): CB 40.799 40.799 42.773 -1.974 RESID 91 (L): H 8.395 8.395 8.045 0.350 RESID 92 (K): N 124.396 124.396 121.123 3.273 RESID 92 (K): HA 4.109 4.109 4.543 -0.434 RESID 92 (K): CA 59.587 59.587 54.947 4.640 RESID 92 (K): CB 32.239 32.239 34.965 -2.725 RESID 92 (K): H 8.366 8.366 8.192 0.174 RESID 93 (G): N 108.853 108.853 109.070 -0.217 RESID 93 (G): CA 45.968 45.968 46.545 -0.577 RESID 93 (G): H 8.939 8.939 8.719 0.220 RESID 94 (K): N 115.629 115.629 119.648 -4.019 RESID 94 (K): HA 4.499 4.499 4.503 -0.004 RESID 94 (K): CA 54.376 54.376 54.414 -0.038 RESID 94 (K): CB 33.466 33.466 33.337 0.129 RESID 94 (K): H 7.354 7.354 7.834 -0.480 RESID 95 (N): N 115.799 115.799 118.913 -3.114 RESID 95 (N): HA 4.482 4.482 4.888 -0.406 RESID 95 (N): CA 54.504 54.504 52.932 1.572 RESID 95 (N): CB 37.098 37.098 38.256 -1.158 RESID 95 (N): H 8.106 8.106 8.737 -0.631 RESID 96 (Q): N 113.336 113.336 118.616 -5.280 RESID 96 (Q): HA 5.210 5.210 4.817 0.393 RESID 96 (Q): CB 35.874 35.874 34.361 1.513 RESID 96 (Q): H 7.354 7.354 7.679 -0.325 RESID 97 (A): N 119.398 119.398 121.069 -1.671 RESID 97 (A): HA 4.925 4.925 4.762 0.163 RESID 97 (A): CA 51.566 51.566 50.852 0.715 RESID 97 (A): CB 24.215 24.215 22.710 1.504 RESID 97 (A): H 8.647 8.647 8.139 0.508 RESID 98 (F): N 116.037 116.037 116.419 -0.382 RESID 98 (F): HA 5.837 5.837 5.800 0.037 RESID 98 (F): CA 55.795 55.795 56.861 -1.067 RESID 98 (F): CB 43.495 43.495 44.027 -0.532 RESID 98 (F): H 9.084 9.084 8.561 0.523 RESID 99 (I): N 118.305 118.305 114.280 4.025 RESID 99 (I): HA 4.764 4.764 4.867 -0.103 RESID 99 (I): CA 60.096 60.096 60.002 0.095 RESID 99 (I): CB 42.405 42.405 42.635 -0.230 RESID 99 (I): H 9.122 9.122 8.961 0.161 RESID 100 (E): N 127.259 127.259 121.752 5.507 RESID 100 (E): HA 5.036 5.036 5.220 -0.184 RESID 100 (E): CA 54.651 54.651 54.466 0.185 RESID 100 (E): CB 33.823 33.823 33.890 -0.067 RESID 100 (E): H 8.492 8.492 8.453 0.039 RESID 101 (M): N 123.186 123.186 123.541 -0.355 RESID 101 (M): HA 5.744 5.744 4.779 0.965 RESID 101 (M): CA 52.032 52.032 54.299 -2.267 RESID 101 (M): CB 32.623 32.623 32.899 -0.276 RESID 101 (M): H 8.879 8.879 8.899 -0.020 RESID 102 (N): N 116.695 116.695 119.177 -2.482 RESID 102 (N): HA 4.392 4.392 4.689 -0.297 RESID 102 (N): CA 56.592 56.592 55.469 1.123 RESID 102 (N): CB 37.748 37.748 40.143 -2.395 RESID 102 (N): H 9.131 9.131 9.003 0.128 RESID 103 (T): N 104.623 104.623 109.885 -5.262 RESID 103 (T): HA 4.817 4.817 4.593 0.224 RESID 103 (T): CA 58.908 58.908 59.834 -0.926 RESID 103 (T): CB 72.994 72.994 72.002 0.992 RESID 103 (T): H 7.326 7.326 7.484 -0.158 RESID 104 (E): N 122.574 122.574 124.459 -1.885 RESID 104 (E): HA 3.933 3.933 3.980 -0.047 RESID 104 (E): CA 60.193 60.193 60.050 0.143 RESID 104 (E): CB 29.434 29.434 29.422 0.012 RESID 104 (E): H 9.370 9.370 9.139 0.231 RESID 105 (E): N 120.124 120.124 118.012 2.112 RESID 105 (E): HA 4.203 4.203 4.228 -0.025 RESID 105 (E): CA 60.277 60.277 58.737 1.540 RESID 105 (E): CB 29.233 29.233 29.137 0.096 RESID 105 (E): H 8.726 8.726 8.722 0.004 RESID 106 (A): N 124.279 124.279 123.366 0.913 RESID 106 (A): HA 4.282 4.282 4.457 -0.175 RESID 106 (A): CA 55.261 55.261 54.948 0.313 RESID 106 (A): CB 19.789 19.789 18.481 1.308 RESID 106 (A): H 8.367 8.367 8.154 0.213 RESID 107 (A): N 118.758 118.758 120.980 -2.222 RESID 107 (A): HA 4.071 4.071 4.115 -0.044 RESID 107 (A): CA 55.747 55.747 54.859 0.888 RESID 107 (A): CB 19.544 19.544 18.794 0.750 RESID 107 (A): H 7.457 7.457 7.776 -0.319 RESID 108 (N): N 116.774 116.774 117.351 -0.577 RESID 108 (N): HA 4.725 4.725 4.793 -0.068 RESID 108 (N): CB 39.644 39.644 38.358 1.286 RESID 108 (N): H 8.988 8.988 8.601 0.387 RESID 109 (T): N 116.907 116.907 117.343 -0.436 RESID 109 (T): HA 3.959 3.959 4.009 -0.050 RESID 109 (T): CA 66.836 66.836 66.245 0.591 RESID 109 (T): CB 68.762 68.762 68.854 -0.092 RESID 109 (T): H 8.602 8.602 8.272 0.330 RESID 110 (M): N 123.180 123.180 122.552 0.628 RESID 110 (M): HA 2.229 2.229 3.133 -0.904 RESID 110 (M): CA 59.188 59.188 59.360 -0.172 RESID 110 (M): CB 32.869 32.869 32.375 0.494 RESID 110 (M): H 7.807 7.807 7.727 0.080 RESID 111 (V): N 118.497 118.497 118.374 0.123 RESID 111 (V): HA 3.315 3.315 3.524 -0.209 RESID 111 (V): CA 67.388 67.388 66.540 0.848 RESID 111 (V): CB 31.339 31.339 31.026 0.314 RESID 111 (V): H 8.292 8.292 7.733 0.559 RESID 112 (N): N 118.524 118.524 118.340 0.184 RESID 112 (N): HA 4.395 4.395 4.447 -0.052 RESID 112 (N): CA 56.745 56.745 55.808 0.937 RESID 112 (N): CB 38.347 38.347 38.657 -0.310 RESID 112 (N): H 8.346 8.346 7.886 0.460 RESID 113 (Y): N 123.463 123.463 119.537 3.926 RESID 113 (Y): HA 4.102 4.102 4.287 -0.185 RESID 113 (Y): CA 62.422 62.422 61.448 0.974 RESID 113 (Y): CB 38.682 38.682 39.364 -0.682 RESID 113 (Y): H 8.316 8.316 7.561 0.755 RESID 114 (Y): N 116.024 116.024 116.640 -0.616 RESID 114 (Y): HA 5.264 5.264 4.537 0.727 RESID 114 (Y): CA 59.510 59.510 58.882 0.628 RESID 114 (Y): CB 37.319 37.319 37.341 -0.022 RESID 114 (Y): H 7.899 7.899 8.060 -0.161 RESID 115 (T): N 113.313 113.313 112.517 0.796 RESID 115 (T): HA 4.379 4.379 4.174 0.205 RESID 115 (T): CA 65.104 65.104 64.071 1.033 RESID 115 (T): CB 69.450 69.450 69.086 0.364 RESID 115 (T): H 7.654 7.654 8.102 -0.448 RESID 116 (S): N 116.083 116.083 114.170 1.913 RESID 116 (S): HA 4.577 4.577 4.570 0.007 RESID 116 (S): CA 59.658 59.658 58.465 1.193 RESID 116 (S): CB 64.422 64.422 64.004 0.418 RESID 116 (S): H 7.377 7.377 7.545 -0.168 RESID 117 (V): N 123.276 123.276 121.178 2.098 RESID 117 (V): HA 4.154 4.154 4.135 0.019 RESID 117 (V): CA 61.222 61.222 61.532 -0.310 RESID 117 (V): CB 33.310 33.310 35.739 -2.429 RESID 117 (V): H 7.710 7.710 6.882 0.828 RESID 118 (T): N 121.250 121.250 121.189 0.061 RESID 118 (T): HA 4.572 4.572 4.635 -0.063 RESID 118 (T): CA 60.999 60.999 59.206 1.793 RESID 118 (T): CB 70.259 70.259 69.004 1.256 RESID 118 (T): H 8.060 8.060 8.213 -0.153 RESID 119 (P): HA 4.550 4.550 4.483 0.067 RESID 119 (P): CA 62.447 62.447 62.438 0.008 RESID 119 (P): CB 30.587 30.587 32.328 -1.741 RESID 120 (V): N 117.709 117.709 119.982 -2.273 RESID 120 (V): HA 4.792 4.792 4.518 0.274 RESID 120 (V): CA 59.893 59.893 60.883 -0.990 RESID 120 (V): CB 36.046 36.046 34.443 1.603 RESID 120 (V): H 7.678 7.678 8.225 -0.547 RESID 121 (L): N 123.961 123.961 126.002 -2.041 RESID 121 (L): HA 4.614 4.614 4.782 -0.168 RESID 121 (L): CA 54.193 54.193 53.601 0.592 RESID 121 (L): CB 46.727 46.727 44.815 1.912 RESID 121 (L): H 8.483 8.483 8.593 -0.110 RESID 122 (R): N 121.964 121.964 126.908 -4.944 RESID 122 (R): HA 3.911 3.911 3.935 -0.024 RESID 122 (R): CA 56.814 56.814 57.424 -0.610 RESID 122 (R): CB 27.992 27.992 29.081 -1.089 RESID 122 (R): H 9.418 9.418 9.364 0.054 RESID 123 (G): N 102.866 102.866 102.776 0.090 RESID 123 (G): CA 45.564 45.564 44.904 0.660 RESID 123 (G): H 8.303 8.303 8.546 -0.243 RESID 124 (Q): N 122.073 122.073 120.395 1.678 RESID 124 (Q): HA 4.998 4.998 4.697 0.301 RESID 124 (Q): CA 52.147 52.147 52.251 -0.104 RESID 124 (Q): CB 30.878 30.878 29.770 1.108 RESID 124 (Q): H 8.005 8.005 8.020 -0.015 RESID 125 (P): HA 4.862 4.862 5.243 -0.381 RESID 125 (P): CA 62.867 62.867 62.664 0.202 RESID 125 (P): CB 32.185 32.185 32.465 -0.280 RESID 126 (I): N 116.469 116.469 117.185 -0.716 RESID 126 (I): HA 4.572 4.572 4.392 0.180 RESID 126 (I): CA 59.106 59.106 58.660 0.446 RESID 126 (I): CB 39.955 39.955 40.480 -0.525 RESID 126 (I): H 7.609 7.609 7.962 -0.353 RESID 127 (Y): N 117.550 117.550 119.366 -1.816 RESID 127 (Y): HA 4.856 4.856 4.458 0.398 RESID 127 (Y): CA 56.912 56.912 58.666 -1.754 RESID 127 (Y): CB 41.047 41.047 39.371 1.676 RESID 127 (Y): H 7.580 7.580 7.906 -0.326 RESID 128 (I): N 122.996 122.996 119.784 3.212 RESID 128 (I): HA 4.807 4.807 4.817 -0.010 RESID 128 (I): CA 59.873 59.873 59.480 0.394 RESID 128 (I): CB 40.955 40.955 41.516 -0.561 RESID 128 (I): H 8.358 8.358 8.463 -0.105 RESID 129 (Q): HA 4.633 4.633 4.706 -0.073 RESID 129 (Q): CA 54.028 54.028 54.627 -0.599 RESID 130 (F): N 119.970 119.970 118.882 1.088 RESID 130 (F): HA 4.729 4.729 4.825 -0.096 RESID 130 (F): CA 60.078 60.078 59.960 0.118 RESID 130 (F): CB 39.959 39.959 39.994 -0.035 RESID 130 (F): H 8.854 8.854 8.872 -0.018 RESID 131 (S): N 116.736 116.736 114.165 2.571 RESID 131 (S): HA 4.665 4.665 4.800 -0.135 RESID 131 (S): CA 55.140 55.140 56.612 -1.472 RESID 131 (S): H 9.125 9.125 8.253 0.872 RESID 132 (N): N 123.064 123.064 122.931 0.133 RESID 132 (N): HA 4.565 4.565 4.630 -0.065 RESID 132 (N): CB 38.317 38.317 39.165 -0.848 RESID 132 (N): H 8.756 8.756 8.462 0.294 RESID 133 (H): HA 4.416 4.416 4.476 -0.060 RESID 133 (H): CB 29.742 29.742 30.243 -0.501 RESID 133 (H): H 8.692 8.692 7.499 1.193 RESID 134 (K): N 121.215 121.215 122.056 -0.841 RESID 134 (K): HA 4.469 4.469 4.338 0.131 RESID 134 (K): CA 56.623 56.623 57.260 -0.637 RESID 134 (K): CB 33.037 33.037 33.296 -0.259 RESID 134 (K): H 8.768 8.768 8.631 0.137 RESID 135 (E): N 114.817 114.817 112.373 2.444 RESID 135 (E): HA 4.308 4.308 4.718 -0.410 RESID 135 (E): CA 54.859 54.859 54.935 -0.076 RESID 135 (E): CB 32.466 32.466 31.267 1.199 RESID 135 (E): H 7.691 7.691 7.810 -0.119 RESID 136 (L): N 122.603 122.603 122.100 0.503 RESID 136 (L): HA 4.625 4.625 4.276 0.349 RESID 136 (L): CA 53.906 53.906 55.229 -1.323 RESID 136 (L): CB 43.531 43.531 41.594 1.937 RESID 136 (L): H 8.687 8.687 8.833 -0.146 RESID 137 (K): N 126.409 126.409 126.328 0.081 RESID 137 (K): HA 4.553 4.553 4.454 0.099 RESID 137 (K): CB 33.109 33.109 35.260 -2.151 RESID 137 (K): H 9.159 9.159 8.280 0.879 RESID 138 (T): HA 4.788 4.788 4.481 0.307 RESID 138 (T): CA 60.386 60.386 61.777 -1.391 RESID 138 (T): CB 70.443 70.443 69.994 0.449 RESID 138 (T): H 8.675 8.675 8.162 0.513 RESID 139 (D): N 122.044 122.044 122.829 -0.785 RESID 139 (D): HA 4.670 4.670 4.838 -0.168 RESID 139 (D): CA 54.715 54.715 54.683 0.032 RESID 139 (D): CB 41.346 41.346 41.088 0.258 RESID 139 (D): H 8.405 8.405 8.627 -0.222 RESID 140 (S): N 114.360 114.360 112.973 1.387 RESID 140 (S): HA 4.489 4.489 4.480 0.009 RESID 140 (S): CA 58.300 58.300 58.131 0.169 RESID 140 (S): CB 63.512 63.512 63.511 0.001 RESID 140 (S): H 8.279 8.279 8.011 0.268 RESID 141 (S): N 115.696 115.696 120.560 -4.864 RESID 141 (S): HA 4.500 4.500 4.745 -0.245 RESID 141 (S): CA 58.710 58.710 55.993 2.717 RESID 141 (S): CB 63.828 63.828 64.262 -0.434 RESID 141 (S): H 8.106 8.106 8.089 0.017 RESID 142 (P): HA 4.543 4.543 4.791 -0.248 RESID 142 (P): CA 64.847 64.847 63.176 1.671 RESID 142 (P): CB 32.064 32.064 32.208 -0.144 RESID 143 (N): N 116.422 116.422 119.283 -2.861 RESID 143 (N): HA 4.681 4.681 4.527 0.154 RESID 143 (N): CA 54.616 54.616 55.319 -0.703 RESID 143 (N): CB 38.645 38.645 37.797 0.848 RESID 143 (N): H 8.381 8.381 8.154 0.227 RESID 144 (Q): N 121.280 121.280 119.816 1.464 RESID 144 (Q): HA 4.402 4.402 4.297 0.105 RESID 144 (Q): CA 57.559 57.559 57.193 0.366 RESID 144 (Q): CB 28.900 28.900 27.435 1.465 RESID 144 (Q): H 8.129 8.129 7.824 0.305 RESID 145 (A): N 123.393 123.393 123.608 -0.215 RESID 145 (A): HA 4.277 4.277 4.129 0.148 RESID 145 (A): CA 55.183 55.183 54.669 0.514 RESID 145 (A): CB 18.350 18.350 18.336 0.014 RESID 145 (A): H 8.333 8.333 7.765 0.568 RESID 146 (R): N 118.694 118.694 118.317 0.377 RESID 146 (R): HA 4.246 4.246 4.232 0.014 RESID 146 (R): CA 58.458 58.458 58.033 0.425 RESID 146 (R): CB 30.577 30.577 30.144 0.433 RESID 146 (R): H 8.039 8.039 7.869 0.170 RESID 147 (A): N 123.975 123.975 121.745 2.230 RESID 147 (A): HA 4.115 4.115 4.265 -0.150 RESID 147 (A): CA 55.076 55.076 54.541 0.534 RESID 147 (A): CB 18.646 18.646 18.290 0.356 RESID 147 (A): H 7.927 7.927 7.439 0.488 RESID 148 (Q): N 117.223 117.223 118.164 -0.941 RESID 148 (Q): HA 4.150 4.150 4.067 0.083 RESID 148 (Q): CA 58.152 58.152 58.350 -0.198 RESID 148 (Q): CB 28.690 28.690 28.722 -0.032 RESID 148 (Q): H 8.468 8.468 8.655 -0.187 RESID 149 (A): N 122.546 122.546 120.368 2.178 RESID 149 (A): HA 4.261 4.261 4.316 -0.055 RESID 149 (A): CA 54.230 54.230 53.943 0.287 RESID 149 (A): CB 18.509 18.509 18.479 0.030 RESID 149 (A): H 8.126 8.126 7.643 0.483 RESID 150 (A): N 122.015 122.015 121.513 0.502 RESID 150 (A): HA 4.273 4.273 4.133 0.140 RESID 150 (A): CA 54.206 54.206 54.111 0.096 RESID 150 (A): CB 18.731 18.731 18.568 0.163 RESID 150 (A): H 7.871 7.871 7.608 0.263 RESID 151 (L): N 119.651 119.651 118.130 1.521 RESID 151 (L): HA 4.164 4.164 3.998 0.166 RESID 151 (L): CA 57.144 57.144 57.234 -0.090 RESID 151 (L): CB 42.148 42.148 41.805 0.343 RESID 151 (L): H 8.117 8.117 7.782 0.335 RESID 152 (Q): N 118.911 118.911 117.554 1.357 RESID 152 (Q): HA 4.237 4.237 4.103 0.134 RESID 152 (Q): CA 57.487 57.487 57.755 -0.268 RESID 152 (Q): CB 28.802 28.802 28.557 0.245 RESID 152 (Q): H 8.149 8.149 7.675 0.474 RESID 153 (A): N 122.168 122.168 120.738 1.430 RESID 153 (A): HA 4.295 4.295 4.338 -0.043 RESID 153 (A): CA 53.784 53.784 53.408 0.376 RESID 153 (A): CB 18.635 18.635 19.460 -0.825 RESID 153 (A): H 7.879 7.879 7.623 0.256 RESID 154 (V): N 115.440 115.440 113.321 2.119 RESID 154 (V): HA 4.172 4.172 4.415 -0.243 RESID 154 (V): CA 63.139 63.139 62.223 0.916 RESID 154 (V): CB 32.383 32.383 32.997 -0.614 RESID 154 (V): H 7.651 7.651 7.336 0.315 RESID 155 (N): N 120.174 120.174 117.100 3.074 RESID 155 (N): HA 4.827 4.827 5.092 -0.265 RESID 155 (N): CA 53.906 53.906 52.491 1.415 RESID 155 (N): CB 39.085 39.085 42.007 -2.922 RESID 155 (N): H 8.178 8.178 7.547 0.631 RESID 156 (S): N 116.109 116.109 114.691 1.418 RESID 156 (S): HA 4.422 4.422 4.630 -0.208 RESID 156 (S): CA 59.160 59.160 57.312 1.848 RESID 156 (S): CB 63.767 63.767 64.712 -0.945 RESID 156 (S): H 8.276 8.276 8.386 -0.110 RESID 157 (V): N 121.074 121.074 123.034 -1.960 RESID 157 (V): HA 4.185 4.185 4.082 0.103 RESID 157 (V): CA 62.718 62.718 63.224 -0.506 RESID 157 (V): CB 32.638 32.638 32.270 0.368 RESID 157 (V): H 7.964 7.964 8.293 -0.329 RESID 158 (Q): N 123.454 123.454 121.921 1.533 RESID 158 (Q): HA 4.414 4.414 4.271 0.143 RESID 158 (Q): CA 56.029 56.029 56.633 -0.604 RESID 158 (Q): CB 29.540 29.540 29.029 0.511 RESID 158 (Q): H 8.363 8.363 8.473 -0.110 RESID 159 (S): N 117.041 117.041 112.289 4.752 RESID 159 (S): HA 4.524 4.524 4.975 -0.451 RESID 159 (S): CA 58.714 58.714 57.364 1.350 RESID 159 (S): CB 63.767 63.767 65.100 -1.333 RESID 159 (S): H 8.308 8.308 8.070 0.238 RESID 160 (G): N 110.469 110.469 109.087 1.382 RESID 160 (G): CA 45.520 45.520 45.131 0.389 RESID 160 (G): H 8.375 8.375 8.398 -0.023 RESID 161 (N): N 118.524 118.524 114.886 3.638 RESID 161 (N): HA 4.709 4.709 4.478 0.231 RESID 161 (N): CB 39.077 39.077 36.980 2.097 RESID 161 (N): H 8.295 8.295 8.448 -0.153 RESID 162 (L): HA 4.395 4.395 4.491 -0.096 RESID 162 (L): CA 55.363 55.363 55.167 0.196 RESID 162 (L): CB 42.458 42.458 42.539 -0.081 RESID 162 (L): H 8.192 8.192 7.700 0.492 N HA C CA CB H RESID 44 (S): ----- -0.171 ----- 1.703 -0.806 ----- RESID 45 (K): 0.969 -0.082 ----- 0.174 0.410 -0.170 RESID 46 (K): 1.548 0.223 ----- -1.371 1.491 -0.630 RESID 47 (F): 2.833 0.189 ----- -0.788 0.741 0.202 RESID 48 (K): 4.660 -0.206 ----- 1.940 -0.944 0.828 RESID 49 (G): 1.708 ----- ----- 0.562 ----- -0.353 RESID 50 (D): -0.078 -0.028 ----- 1.031 -0.611 -0.060 RESID 51 (S): 0.829 0.213 ----- -1.903 0.397 -0.277 RESID 52 (R): 4.694 0.122 ----- ----- 0.464 0.351 RESID 53 (S): 1.016 -0.015 ----- 0.598 -0.345 0.466 RESID 54 (A): 4.083 -0.432 ----- 1.141 -1.406 0.314 RESID 55 (G): -0.793 ----- ----- -0.213 ----- -0.462 RESID 56 (V): 4.119 0.476 ----- -0.737 1.229 0.903 RESID 57 (P): ----- -0.060 ----- 0.815 0.042 ----- RESID 58 (S): -1.270 0.193 ----- -2.521 1.266 -1.163 RESID 59 (R): -3.246 -0.157 ----- 1.234 1.013 -0.128 RESID 60 (V): 0.097 -0.315 ----- 0.109 -1.835 1.167 RESID 61 (I): 3.870 -0.140 ----- -1.018 -1.948 0.587 RESID 62 (H): 2.118 -0.269 ----- ----- 1.067 -0.062 RESID 63 (I): 6.252 0.187 ----- 0.572 -1.029 0.737 RESID 64 (R): 1.054 -0.384 ----- -0.411 0.114 0.219 RESID 65 (K): -0.921 -0.035 ----- -0.565 -1.255 0.073 RESID 66 (L): -6.140 -0.063 ----- -0.832 -0.860 0.406 RESID 67 (P): ----- -0.002 ----- -0.178 ----- ----- RESID 68 (I): 1.485 -0.079 ----- 0.622 -0.177 0.256 RESID 69 (D): -2.433 0.010 ----- -1.525 -0.956 -0.064 RESID 70 (V): -1.367 -0.027 ----- -0.180 -1.226 -0.433 RESID 71 (T): -1.777 0.254 ----- 0.294 1.147 -0.493 RESID 72 (E): 0.540 -0.230 ----- 3.124 0.695 0.740 RESID 73 (G): -3.837 ----- ----- 1.045 ----- 0.798 RESID 74 (E): -0.566 -0.100 ----- 0.520 1.378 0.072 RESID 75 (V): 0.069 -0.249 ----- 1.014 -0.119 0.059 RESID 76 (I): 1.162 -0.282 ----- 2.248 0.227 1.115 RESID 77 (S): -3.333 -0.228 ----- 0.919 -0.141 0.006 RESID 78 (L): 3.606 -0.250 ----- 0.782 1.042 -0.020 RESID 79 (G): -2.358 ----- ----- 1.229 ----- 0.331 RESID 80 (L): -3.808 -0.096 ----- -0.076 -0.235 -0.138 RESID 81 (P): ----- -0.012 ----- -0.050 -0.110 ----- RESID 82 (F): -4.721 -0.211 ----- 0.435 0.511 0.541 RESID 83 (G): 0.683 ----- ----- 1.021 ----- 0.026 RESID 84 (K): -2.446 0.053 ----- -0.460 1.188 -1.018 RESID 85 (V): -0.981 0.248 ----- -0.216 -0.125 -0.426 RESID 86 (T): -0.710 -0.516 ----- 1.945 -1.712 0.281 RESID 87 (N): -1.160 -0.168 ----- -0.486 -1.339 0.180 RESID 88 (L): 0.333 0.136 ----- -0.191 0.299 0.188 RESID 89 (L): -0.061 -0.043 ----- -0.246 -0.263 -0.147 RESID 90 (M): 2.929 0.135 ----- -0.323 -0.237 1.318 RESID 91 (L): 1.502 0.240 ----- -2.455 -1.974 0.350 RESID 92 (K): 3.273 -0.434 ----- 4.640 -2.725 0.174 RESID 93 (G): -0.217 ----- ----- -0.577 ----- 0.220 RESID 94 (K): -4.019 -0.004 ----- -0.038 0.129 -0.480 RESID 95 (N): -3.114 -0.406 ----- 1.572 -1.158 -0.631 RESID 96 (Q): -5.280 0.393 ----- ----- 1.513 -0.325 RESID 97 (A): -1.671 0.163 ----- 0.715 1.504 0.508 RESID 98 (F): -0.382 0.037 ----- -1.067 -0.532 0.523 RESID 99 (I): 4.025 -0.103 ----- 0.095 -0.230 0.161 RESID 100 (E): 5.507 -0.184 ----- 0.185 -0.067 0.039 RESID 101 (M): -0.355 0.965 ----- -2.267 -0.276 -0.020 RESID 102 (N): -2.482 -0.297 ----- 1.123 -2.395 0.128 RESID 103 (T): -5.262 0.224 ----- -0.926 0.992 -0.158 RESID 104 (E): -1.885 -0.047 ----- 0.143 0.012 0.231 RESID 105 (E): 2.112 -0.025 ----- 1.540 0.096 0.004 RESID 106 (A): 0.913 -0.175 ----- 0.313 1.308 0.213 RESID 107 (A): -2.222 -0.044 ----- 0.888 0.750 -0.319 RESID 108 (N): -0.577 -0.068 ----- ----- 1.286 0.387 RESID 109 (T): -0.436 -0.050 ----- 0.591 -0.092 0.330 RESID 110 (M): 0.628 -0.904 ----- -0.172 0.494 0.080 RESID 111 (V): 0.123 -0.209 ----- 0.848 0.314 0.559 RESID 112 (N): 0.184 -0.052 ----- 0.937 -0.310 0.460 RESID 113 (Y): 3.926 -0.185 ----- 0.974 -0.682 0.755 RESID 114 (Y): -0.616 0.727 ----- 0.628 -0.022 -0.161 RESID 115 (T): 0.796 0.205 ----- 1.033 0.364 -0.448 RESID 116 (S): 1.913 0.007 ----- 1.193 0.418 -0.168 RESID 117 (V): 2.098 0.019 ----- -0.310 -2.429 0.828 RESID 118 (T): 0.061 -0.063 ----- 1.793 1.256 -0.153 RESID 119 (P): ----- 0.067 ----- 0.008 -1.741 ----- RESID 120 (V): -2.273 0.274 ----- -0.990 1.603 -0.547 RESID 121 (L): -2.041 -0.168 ----- 0.592 1.912 -0.110 RESID 122 (R): -4.944 -0.024 ----- -0.610 -1.089 0.054 RESID 123 (G): 0.090 ----- ----- 0.660 ----- -0.243 RESID 124 (Q): 1.678 0.301 ----- -0.104 1.108 -0.015 RESID 125 (P): ----- -0.381 ----- 0.202 -0.280 ----- RESID 126 (I): -0.716 0.180 ----- 0.446 -0.525 -0.353 RESID 127 (Y): -1.816 0.398 ----- -1.754 1.676 -0.326 RESID 128 (I): 3.212 -0.010 ----- 0.394 -0.561 -0.105 RESID 129 (Q): ----- -0.073 ----- -0.599 ----- ----- RESID 130 (F): 1.088 -0.096 ----- 0.118 -0.035 -0.018 RESID 131 (S): 2.571 -0.135 ----- -1.472 ----- 0.872 RESID 132 (N): 0.133 -0.065 ----- ----- -0.848 0.294 RESID 133 (H): ----- -0.060 ----- ----- -0.501 1.193 RESID 134 (K): -0.841 0.131 ----- -0.637 -0.259 0.137 RESID 135 (E): 2.444 -0.410 ----- -0.076 1.199 -0.119 RESID 136 (L): 0.503 0.349 ----- -1.323 1.937 -0.146 RESID 137 (K): 0.081 0.099 ----- ----- -2.151 0.879 RESID 138 (T): ----- 0.307 ----- -1.391 0.449 0.513 RESID 139 (D): -0.785 -0.168 ----- 0.032 0.258 -0.222 RESID 140 (S): 1.387 0.009 ----- 0.169 0.001 0.268 RESID 141 (S): -4.864 -0.245 ----- 2.717 -0.434 0.017 RESID 142 (P): ----- -0.248 ----- 1.671 -0.144 ----- RESID 143 (N): -2.861 0.154 ----- -0.703 0.848 0.227 RESID 144 (Q): 1.464 0.105 ----- 0.366 1.465 0.305 RESID 145 (A): -0.215 0.148 ----- 0.514 0.014 0.568 RESID 146 (R): 0.377 0.014 ----- 0.425 0.433 0.170 RESID 147 (A): 2.230 -0.150 ----- 0.534 0.356 0.488 RESID 148 (Q): -0.941 0.083 ----- -0.198 -0.032 -0.187 RESID 149 (A): 2.178 -0.055 ----- 0.287 0.030 0.483 RESID 150 (A): 0.502 0.140 ----- 0.096 0.163 0.263 RESID 151 (L): 1.521 0.166 ----- -0.090 0.343 0.335 RESID 152 (Q): 1.357 0.134 ----- -0.268 0.245 0.474 RESID 153 (A): 1.430 -0.043 ----- 0.376 -0.825 0.256 RESID 154 (V): 2.119 -0.243 ----- 0.916 -0.614 0.315 RESID 155 (N): 3.074 -0.265 ----- 1.415 -2.922 0.631 RESID 156 (S): 1.418 -0.208 ----- 1.848 -0.945 -0.110 RESID 157 (V): -1.960 0.103 ----- -0.506 0.368 -0.329 RESID 158 (Q): 1.533 0.143 ----- -0.604 0.511 -0.110 RESID 159 (S): 4.752 -0.451 ----- 1.350 -1.333 0.238 RESID 160 (G): 1.382 ----- ----- 0.389 ----- -0.023 RESID 161 (N): 3.638 0.231 ----- ----- 2.097 -0.153 RESID 162 (L): ----- -0.096 ----- 0.196 -0.081 0.492 DATA CS_STAT_INFO N RMS: 2.522 ppm Count: 109 Average Difference: -0.253 +/- 2.521 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 128 Average Difference: -0.001 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 111 Average Difference: -0.239 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 1.054 ppm Count: 109 Average Difference: 0.032 +/- 1.059 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 112 Average Difference: -0.140 +/- 0.441 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 43 (D): N 121.087 121.087 120.750 0.337 RESID 43 (D): HA 4.685 4.685 4.836 -0.151 RESID 43 (D): CB 41.399 41.399 41.500 -0.101 RESID 43 (D): H 8.570 8.570 8.185 0.385 RESID 44 (S): HA 4.431 4.431 4.596 -0.165 RESID 44 (S): CA 59.142 59.142 57.364 1.778 RESID 44 (S): CB 63.641 63.641 65.374 -1.733 RESID 45 (K): N 122.562 122.562 121.695 0.867 RESID 45 (K): HA 4.300 4.300 4.406 -0.106 RESID 45 (K): CA 56.486 56.486 56.401 0.085 RESID 45 (K): CB 33.111 33.111 32.965 0.146 RESID 45 (K): H 8.244 8.244 8.505 -0.261 RESID 46 (K): N 121.127 121.127 119.371 1.756 RESID 46 (K): HA 4.306 4.306 4.263 0.043 RESID 46 (K): CA 56.900 56.900 57.055 -0.155 RESID 46 (K): CB 33.124 33.124 32.270 0.854 RESID 46 (K): H 8.047 8.047 8.892 -0.845 RESID 47 (F): N 120.886 120.886 117.667 3.219 RESID 47 (F): HA 4.654 4.654 4.655 -0.001 RESID 47 (F): CA 57.787 57.787 56.615 1.172 RESID 47 (F): CB 39.565 39.565 39.536 0.029 RESID 47 (F): H 8.164 8.164 7.746 0.418 RESID 48 (K): N 123.526 123.526 121.035 2.491 RESID 48 (K): HA 4.342 4.342 4.156 0.186 RESID 48 (K): CA 56.796 56.796 58.228 -1.432 RESID 48 (K): CB 32.662 32.662 32.720 -0.058 RESID 48 (K): H 8.210 8.210 7.952 0.258 RESID 49 (G): N 109.273 109.273 111.536 -2.263 RESID 49 (G): CA 45.490 45.490 44.899 0.591 RESID 49 (G): H 7.874 7.874 7.944 -0.070 RESID 50 (D): N 120.470 120.470 119.111 1.359 RESID 50 (D): HA 4.692 4.692 5.124 -0.432 RESID 50 (D): CA 54.661 54.661 52.627 2.034 RESID 50 (D): CB 41.523 41.523 42.116 -0.593 RESID 50 (D): H 8.232 8.232 8.057 0.175 RESID 51 (S): N 116.640 116.640 114.281 2.359 RESID 51 (S): HA 4.469 4.469 4.223 0.246 RESID 51 (S): CA 58.951 58.951 60.733 -1.782 RESID 51 (S): CB 63.803 63.803 63.297 0.506 RESID 51 (S): H 8.352 8.352 8.626 -0.274 RESID 52 (R): N 122.697 122.697 118.374 4.323 RESID 52 (R): HA 4.484 4.484 4.537 -0.053 RESID 52 (R): CB 30.781 30.781 30.041 0.740 RESID 52 (R): H 8.365 8.365 8.278 0.087 RESID 53 (S): N 116.356 116.356 116.539 -0.183 RESID 53 (S): HA 4.514 4.514 4.592 -0.078 RESID 53 (S): CA 58.530 58.530 58.558 -0.028 RESID 53 (S): CB 63.965 63.965 64.584 -0.619 RESID 53 (S): H 8.223 8.223 7.702 0.521 RESID 54 (A): N 125.938 125.938 123.334 2.604 RESID 54 (A): HA 4.446 4.446 4.403 0.043 RESID 54 (A): CA 52.866 52.866 53.448 -0.582 RESID 54 (A): CB 19.507 19.507 19.463 0.044 RESID 54 (A): H 8.299 8.299 8.459 -0.160 RESID 55 (G): N 107.428 107.428 104.224 3.204 RESID 55 (G): CA 45.222 45.222 44.031 1.192 RESID 55 (G): H 8.288 8.288 7.719 0.569 RESID 56 (V): N 120.989 120.989 117.035 3.954 RESID 56 (V): HA 4.325 4.325 4.902 -0.577 RESID 56 (V): CA 59.819 59.819 57.577 2.242 RESID 56 (V): CB 32.706 32.706 34.958 -2.252 RESID 56 (V): H 7.907 7.907 7.616 0.291 RESID 57 (P): HA 4.532 4.532 4.684 -0.152 RESID 57 (P): CA 64.641 64.641 63.621 1.020 RESID 57 (P): CB 32.303 32.303 32.484 -0.181 RESID 58 (S): N 114.115 114.115 114.801 -0.686 RESID 58 (S): HA 4.627 4.627 4.308 0.319 RESID 58 (S): CA 55.867 55.867 57.799 -1.932 RESID 58 (S): CB 65.207 65.207 63.715 1.492 RESID 58 (S): H 6.755 6.755 8.042 -1.287 RESID 59 (R): N 119.824 119.824 122.917 -3.093 RESID 59 (R): HA 4.302 4.302 4.568 -0.266 RESID 59 (R): CA 57.805 57.805 55.787 2.018 RESID 59 (R): CB 31.074 31.074 30.079 0.995 RESID 59 (R): H 8.697 8.697 8.764 -0.067 RESID 60 (V): N 119.347 119.347 119.782 -0.435 RESID 60 (V): HA 4.869 4.869 4.993 -0.124 RESID 60 (V): CA 61.650 61.650 61.667 -0.017 RESID 60 (V): CB 32.124 32.124 34.045 -1.921 RESID 60 (V): H 8.803 8.803 7.769 1.034 RESID 61 (I): N 129.046 129.046 125.671 3.375 RESID 61 (I): HA 4.588 4.588 4.581 0.007 RESID 61 (I): CA 59.142 59.142 59.945 -0.803 RESID 61 (I): CB 40.346 40.346 42.135 -1.789 RESID 61 (I): H 9.495 9.495 8.830 0.665 RESID 62 (H): N 128.103 128.103 124.545 3.558 RESID 62 (H): HA 5.024 5.024 5.366 -0.342 RESID 62 (H): CB 34.318 34.318 33.669 0.649 RESID 62 (H): H 9.304 9.304 9.181 0.123 RESID 63 (I): N 127.360 127.360 122.768 4.592 RESID 63 (I): HA 4.783 4.783 4.467 0.316 RESID 63 (I): CA 59.605 59.605 59.568 0.037 RESID 63 (I): CB 40.247 40.247 41.233 -0.985 RESID 63 (I): H 8.587 8.587 8.234 0.353 RESID 64 (R): N 122.183 122.183 123.603 -1.420 RESID 64 (R): HA 4.866 4.866 4.952 -0.086 RESID 64 (R): CA 53.976 53.976 54.340 -0.364 RESID 64 (R): CB 34.097 34.097 33.382 0.715 RESID 64 (R): H 8.607 8.607 8.372 0.235 RESID 65 (K): N 114.245 114.245 115.582 -1.337 RESID 65 (K): HA 3.837 3.837 3.897 -0.060 RESID 65 (K): CA 56.689 56.689 56.919 -0.230 RESID 65 (K): CB 29.283 29.283 30.323 -1.040 RESID 65 (K): H 8.468 8.468 8.394 0.074 RESID 66 (L): N 115.973 115.973 121.896 -5.923 RESID 66 (L): HA 4.104 4.104 4.152 -0.048 RESID 66 (L): CA 53.570 53.570 54.579 -1.009 RESID 66 (L): CB 41.907 41.907 42.693 -0.786 RESID 66 (L): H 7.784 7.784 7.376 0.408 RESID 67 (P): HA 4.517 4.517 4.453 0.064 RESID 67 (P): CA 62.355 62.355 62.487 -0.132 RESID 68 (I): N 121.007 121.007 120.396 0.611 RESID 68 (I): HA 3.922 3.922 4.132 -0.210 RESID 68 (I): CA 63.187 63.187 62.641 0.546 RESID 68 (I): CB 38.439 38.439 38.493 -0.054 RESID 68 (I): H 8.387 8.387 8.162 0.225 RESID 69 (D): N 117.859 117.859 118.502 -0.643 RESID 69 (D): HA 4.578 4.578 4.610 -0.032 RESID 69 (D): CA 53.588 53.588 54.636 -1.048 RESID 69 (D): CB 39.613 39.613 40.175 -0.562 RESID 69 (D): H 8.363 8.363 8.371 -0.008 RESID 70 (V): N 117.787 117.787 120.290 -2.503 RESID 70 (V): HA 4.051 4.051 4.040 0.011 RESID 70 (V): CA 62.118 62.118 62.146 -0.028 RESID 70 (V): CB 32.002 32.002 33.147 -1.145 RESID 70 (V): H 7.002 7.002 7.414 -0.412 RESID 71 (T): N 115.673 115.673 117.829 -2.156 RESID 71 (T): HA 4.700 4.700 4.473 0.227 RESID 71 (T): CA 60.279 60.279 60.915 -0.636 RESID 71 (T): CB 72.639 72.639 70.320 2.320 RESID 71 (T): H 8.138 8.138 8.075 0.063 RESID 72 (E): N 121.506 121.506 120.760 0.746 RESID 72 (E): HA 3.951 3.951 4.261 -0.310 RESID 72 (E): CA 61.505 61.505 58.697 2.808 RESID 72 (E): CB 29.110 29.110 29.208 -0.098 RESID 72 (E): H 9.653 9.653 8.910 0.743 RESID 73 (G): N 104.499 104.499 107.758 -3.259 RESID 73 (G): CA 47.190 47.190 46.474 0.716 RESID 73 (G): H 8.802 8.802 7.862 0.940 RESID 74 (E): N 121.341 121.341 122.012 -0.671 RESID 74 (E): HA 4.021 4.021 4.134 -0.113 RESID 74 (E): CA 59.269 59.269 58.910 0.360 RESID 74 (E): CB 30.860 30.860 29.271 1.589 RESID 74 (E): H 7.631 7.631 7.677 -0.046 RESID 75 (V): N 119.029 119.029 118.633 0.396 RESID 75 (V): HA 3.503 3.503 3.745 -0.242 RESID 75 (V): CA 66.940 66.940 65.826 1.114 RESID 75 (V): CB 31.332 31.332 31.450 -0.118 RESID 75 (V): H 7.454 7.454 7.455 -0.001 RESID 76 (I): N 118.098 118.098 117.652 0.446 RESID 76 (I): HA 3.591 3.591 3.909 -0.318 RESID 76 (I): CA 66.091 66.091 63.757 2.334 RESID 76 (I): CB 38.465 38.465 38.232 0.233 RESID 76 (I): H 8.381 8.381 7.268 1.113 RESID 77 (S): N 113.730 113.730 117.340 -3.610 RESID 77 (S): HA 4.101 4.101 4.287 -0.186 RESID 77 (S): CA 62.431 62.431 62.090 0.341 RESID 77 (S): CB 63.006 63.006 63.047 -0.041 RESID 77 (S): H 7.890 7.890 8.355 -0.466 RESID 78 (L): N 119.724 119.724 116.545 3.179 RESID 78 (L): HA 4.342 4.342 4.601 -0.259 RESID 78 (L): CA 56.973 56.973 56.149 0.824 RESID 78 (L): CB 42.811 42.811 41.529 1.282 RESID 78 (L): H 7.518 7.518 7.425 0.093 RESID 79 (G): N 102.110 102.110 104.224 -2.114 RESID 79 (G): CA 46.081 46.081 44.581 1.500 RESID 79 (G): H 7.949 7.949 7.807 0.142 RESID 80 (L): N 119.851 119.851 121.604 -1.753 RESID 80 (L): HA 4.661 4.661 4.870 -0.209 RESID 80 (L): CA 57.847 57.847 57.075 0.772 RESID 80 (L): CB 40.388 40.388 40.647 -0.259 RESID 80 (L): H 7.163 7.163 7.317 -0.154 RESID 81 (P): HA 4.127 4.127 4.115 0.012 RESID 81 (P): CA 64.817 64.817 65.287 -0.470 RESID 81 (P): CB 30.745 30.745 30.804 -0.059 RESID 82 (F): N 112.312 112.312 116.967 -4.655 RESID 82 (F): HA 4.491 4.491 4.702 -0.211 RESID 82 (F): CA 58.225 58.225 57.793 0.432 RESID 82 (F): CB 40.814 40.814 39.474 1.340 RESID 82 (F): H 7.780 7.780 7.855 -0.075 RESID 83 (G): N 106.373 106.373 105.833 0.540 RESID 83 (G): CA 45.626 45.626 44.322 1.304 RESID 83 (G): H 7.619 7.619 7.431 0.188 RESID 84 (K): N 118.665 118.665 120.444 -1.779 RESID 84 (K): HA 4.495 4.495 4.305 0.190 RESID 84 (K): CA 55.108 55.108 56.214 -1.106 RESID 84 (K): CB 34.061 34.061 33.064 0.997 RESID 84 (K): H 7.477 7.477 8.253 -0.776 RESID 85 (V): N 126.117 126.117 123.843 2.274 RESID 85 (V): HA 4.669 4.669 4.409 0.260 RESID 85 (V): CA 61.950 61.950 60.717 1.233 RESID 85 (V): CB 32.297 32.297 35.146 -2.849 RESID 85 (V): H 8.229 8.229 8.451 -0.222 RESID 86 (T): N 119.090 119.090 119.360 -0.270 RESID 86 (T): HA 4.322 4.322 4.574 -0.252 RESID 86 (T): CA 62.949 62.949 61.241 1.708 RESID 86 (T): CB 68.640 68.640 71.106 -2.466 RESID 86 (T): H 9.217 9.217 8.813 0.404 RESID 87 (N): N 117.616 117.616 118.205 -0.589 RESID 87 (N): HA 4.837 4.837 5.084 -0.247 RESID 87 (N): CA 52.570 52.570 52.273 0.297 RESID 87 (N): CB 41.273 41.273 42.139 -0.866 RESID 87 (N): H 7.933 7.933 7.847 0.086 RESID 88 (L): N 121.922 121.922 122.113 -0.191 RESID 88 (L): HA 4.994 4.994 4.825 0.169 RESID 88 (L): CA 54.684 54.684 55.266 -0.582 RESID 88 (L): CB 46.206 46.206 45.450 0.756 RESID 88 (L): H 8.571 8.571 8.417 0.154 RESID 89 (L): N 125.206 125.206 126.022 -0.816 RESID 89 (L): HA 4.831 4.831 4.889 -0.058 RESID 89 (L): CA 54.525 54.525 54.709 -0.184 RESID 89 (L): CB 45.934 45.934 45.898 0.036 RESID 89 (L): H 8.868 8.868 9.080 -0.212 RESID 90 (M): N 126.444 126.444 123.081 3.363 RESID 90 (M): HA 4.774 4.774 4.619 0.155 RESID 90 (M): CA 54.733 54.733 55.137 -0.404 RESID 90 (M): CB 33.348 33.348 33.811 -0.463 RESID 90 (M): H 9.340 9.340 8.014 1.326 RESID 91 (L): N 126.055 126.055 124.530 1.525 RESID 91 (L): HA 4.759 4.759 4.595 0.164 RESID 91 (L): CA 52.898 52.898 54.664 -1.766 RESID 91 (L): CB 40.799 40.799 43.237 -2.438 RESID 91 (L): H 8.395 8.395 8.573 -0.178 RESID 92 (K): N 124.396 124.396 122.945 1.451 RESID 92 (K): HA 4.109 4.109 4.465 -0.356 RESID 92 (K): CA 59.587 59.587 55.555 4.032 RESID 92 (K): CB 32.239 32.239 33.985 -1.746 RESID 92 (K): H 8.366 8.366 8.252 0.114 RESID 93 (G): N 108.853 108.853 110.803 -1.950 RESID 93 (G): CA 45.968 45.968 45.721 0.247 RESID 93 (G): H 8.939 8.939 8.725 0.214 RESID 94 (K): N 115.629 115.629 118.254 -2.625 RESID 94 (K): HA 4.499 4.499 4.542 -0.043 RESID 94 (K): CA 54.376 54.376 54.105 0.271 RESID 94 (K): CB 33.466 33.466 34.573 -1.107 RESID 94 (K): H 7.354 7.354 7.777 -0.423 RESID 95 (N): N 115.799 115.799 121.255 -5.456 RESID 95 (N): HA 4.482 4.482 4.786 -0.304 RESID 95 (N): CA 54.504 54.504 53.486 1.018 RESID 95 (N): CB 37.098 37.098 37.762 -0.664 RESID 95 (N): H 8.106 8.106 8.875 -0.769 RESID 96 (Q): N 113.336 113.336 118.627 -5.291 RESID 96 (Q): HA 5.210 5.210 5.131 0.079 RESID 96 (Q): CB 35.874 35.874 34.505 1.369 RESID 96 (Q): H 7.354 7.354 7.915 -0.561 RESID 97 (A): N 119.398 119.398 120.909 -1.511 RESID 97 (A): HA 4.925 4.925 5.015 -0.090 RESID 97 (A): CA 51.566 51.566 50.865 0.701 RESID 97 (A): CB 24.215 24.215 22.771 1.444 RESID 97 (A): H 8.647 8.647 8.213 0.434 RESID 98 (F): N 116.037 116.037 116.446 -0.409 RESID 98 (F): HA 5.837 5.837 5.825 0.012 RESID 98 (F): CA 55.795 55.795 56.694 -0.900 RESID 98 (F): CB 43.495 43.495 44.198 -0.703 RESID 98 (F): H 9.084 9.084 8.914 0.170 RESID 99 (I): N 118.305 118.305 113.779 4.526 RESID 99 (I): HA 4.764 4.764 4.861 -0.097 RESID 99 (I): CA 60.096 60.096 60.032 0.064 RESID 99 (I): CB 42.405 42.405 42.380 0.025 RESID 99 (I): H 9.122 9.122 8.976 0.146 RESID 100 (E): N 127.259 127.259 122.545 4.714 RESID 100 (E): HA 5.036 5.036 5.126 -0.090 RESID 100 (E): CA 54.651 54.651 54.753 -0.102 RESID 100 (E): CB 33.823 33.823 33.618 0.205 RESID 100 (E): H 8.492 8.492 8.226 0.266 RESID 101 (M): N 123.186 123.186 125.752 -2.566 RESID 101 (M): HA 5.744 5.744 4.478 1.266 RESID 101 (M): CA 52.032 52.032 55.149 -3.117 RESID 101 (M): CB 32.623 32.623 33.861 -1.238 RESID 101 (M): H 8.879 8.879 8.756 0.123 RESID 102 (N): N 116.695 116.695 120.180 -3.485 RESID 102 (N): HA 4.392 4.392 4.649 -0.257 RESID 102 (N): CA 56.592 56.592 55.465 1.127 RESID 102 (N): CB 37.748 37.748 40.211 -2.463 RESID 102 (N): H 9.131 9.131 9.086 0.045 RESID 103 (T): N 104.623 104.623 110.164 -5.541 RESID 103 (T): HA 4.817 4.817 4.611 0.206 RESID 103 (T): CA 58.908 58.908 59.769 -0.861 RESID 103 (T): CB 72.994 72.994 71.906 1.088 RESID 103 (T): H 7.326 7.326 7.513 -0.187 RESID 104 (E): N 122.574 122.574 124.037 -1.463 RESID 104 (E): HA 3.933 3.933 3.942 -0.009 RESID 104 (E): CA 60.193 60.193 59.854 0.339 RESID 104 (E): CB 29.434 29.434 29.474 -0.040 RESID 104 (E): H 9.370 9.370 9.090 0.280 RESID 105 (E): N 120.124 120.124 118.061 2.063 RESID 105 (E): HA 4.203 4.203 4.134 0.069 RESID 105 (E): CA 60.277 60.277 58.678 1.599 RESID 105 (E): CB 29.233 29.233 29.150 0.083 RESID 105 (E): H 8.726 8.726 8.644 0.082 RESID 106 (A): N 124.279 124.279 123.127 1.152 RESID 106 (A): HA 4.282 4.282 4.497 -0.215 RESID 106 (A): CA 55.261 55.261 54.775 0.486 RESID 106 (A): CB 19.789 19.789 18.541 1.248 RESID 106 (A): H 8.367 8.367 8.241 0.126 RESID 107 (A): N 118.758 118.758 121.059 -2.301 RESID 107 (A): HA 4.071 4.071 4.089 -0.018 RESID 107 (A): CA 55.747 55.747 54.854 0.893 RESID 107 (A): CB 19.544 19.544 18.758 0.786 RESID 107 (A): H 7.457 7.457 8.009 -0.552 RESID 108 (N): N 116.774 116.774 116.916 -0.142 RESID 108 (N): HA 4.725 4.725 4.646 0.079 RESID 108 (N): CB 39.644 39.644 38.047 1.597 RESID 108 (N): H 8.988 8.988 8.391 0.597 RESID 109 (T): N 116.907 116.907 116.693 0.214 RESID 109 (T): HA 3.959 3.959 4.033 -0.074 RESID 109 (T): CA 66.836 66.836 66.042 0.794 RESID 109 (T): CB 68.762 68.762 68.614 0.148 RESID 109 (T): H 8.602 8.602 8.090 0.512 RESID 110 (M): N 123.180 123.180 122.140 1.040 RESID 110 (M): HA 2.229 2.229 2.726 -0.497 RESID 110 (M): CA 59.188 59.188 59.217 -0.029 RESID 110 (M): CB 32.869 32.869 32.337 0.532 RESID 110 (M): H 7.807 7.807 7.591 0.216 RESID 111 (V): N 118.497 118.497 116.673 1.824 RESID 111 (V): HA 3.315 3.315 3.616 -0.301 RESID 111 (V): CA 67.388 67.388 65.236 2.152 RESID 111 (V): CB 31.339 31.339 31.274 0.065 RESID 111 (V): H 8.292 8.292 7.605 0.687 RESID 112 (N): N 118.524 118.524 116.914 1.610 RESID 112 (N): HA 4.395 4.395 4.456 -0.061 RESID 112 (N): CA 56.745 56.745 55.383 1.362 RESID 112 (N): CB 38.347 38.347 38.540 -0.193 RESID 112 (N): H 8.346 8.346 7.584 0.762 RESID 113 (Y): N 123.463 123.463 119.455 4.008 RESID 113 (Y): HA 4.102 4.102 4.374 -0.272 RESID 113 (Y): CA 62.422 62.422 61.095 1.327 RESID 113 (Y): CB 38.682 38.682 39.723 -1.041 RESID 113 (Y): H 8.316 8.316 7.389 0.927 RESID 114 (Y): N 116.024 116.024 116.497 -0.473 RESID 114 (Y): HA 5.264 5.264 4.765 0.499 RESID 114 (Y): CA 59.510 59.510 58.820 0.690 RESID 114 (Y): CB 37.319 37.319 37.212 0.107 RESID 114 (Y): H 7.899 7.899 7.985 -0.086 RESID 115 (T): N 113.313 113.313 112.241 1.072 RESID 115 (T): HA 4.379 4.379 4.243 0.136 RESID 115 (T): CA 65.104 65.104 64.131 0.973 RESID 115 (T): CB 69.450 69.450 68.924 0.526 RESID 115 (T): H 7.654 7.654 7.891 -0.237 RESID 116 (S): N 116.083 116.083 115.335 0.748 RESID 116 (S): HA 4.577 4.577 4.626 -0.049 RESID 116 (S): CA 59.658 59.658 58.557 1.101 RESID 116 (S): CB 64.422 64.422 65.511 -1.089 RESID 116 (S): H 7.377 7.377 7.749 -0.372 RESID 117 (V): N 123.276 123.276 119.774 3.502 RESID 117 (V): HA 4.154 4.154 4.666 -0.512 RESID 117 (V): CA 61.222 61.222 59.882 1.340 RESID 117 (V): CB 33.310 33.310 35.246 -1.936 RESID 117 (V): H 7.710 7.710 7.460 0.250 RESID 118 (T): N 121.250 121.250 117.940 3.310 RESID 118 (T): HA 4.572 4.572 4.645 -0.073 RESID 118 (T): CA 60.999 60.999 59.438 1.561 RESID 118 (T): CB 70.259 70.259 69.120 1.139 RESID 118 (T): H 8.060 8.060 8.251 -0.191 RESID 119 (P): HA 4.550 4.550 4.383 0.167 RESID 119 (P): CA 62.447 62.447 62.405 0.042 RESID 119 (P): CB 30.587 30.587 31.861 -1.274 RESID 120 (V): N 117.709 117.709 122.488 -4.779 RESID 120 (V): HA 4.792 4.792 4.208 0.584 RESID 120 (V): CA 59.893 59.893 61.536 -1.643 RESID 120 (V): CB 36.046 36.046 33.308 2.738 RESID 120 (V): H 7.678 7.678 8.243 -0.565 RESID 121 (L): N 123.961 123.961 128.146 -4.185 RESID 121 (L): HA 4.614 4.614 4.632 -0.018 RESID 121 (L): CA 54.193 54.193 53.407 0.786 RESID 121 (L): CB 46.727 46.727 42.987 3.740 RESID 121 (L): H 8.483 8.483 8.569 -0.086 RESID 122 (R): N 121.964 121.964 127.534 -5.570 RESID 122 (R): HA 3.911 3.911 3.901 0.010 RESID 122 (R): CA 56.814 56.814 57.480 -0.666 RESID 122 (R): CB 27.992 27.992 29.151 -1.159 RESID 122 (R): H 9.418 9.418 8.989 0.429 RESID 123 (G): N 102.866 102.866 102.866 0.000 RESID 123 (G): CA 45.564 45.564 44.706 0.858 RESID 123 (G): H 8.303 8.303 8.486 -0.183 RESID 124 (Q): N 122.073 122.073 120.612 1.461 RESID 124 (Q): HA 4.998 4.998 4.682 0.316 RESID 124 (Q): CA 52.147 52.147 52.270 -0.123 RESID 124 (Q): CB 30.878 30.878 29.919 0.959 RESID 124 (Q): H 8.005 8.005 8.107 -0.102 RESID 125 (P): HA 4.862 4.862 5.225 -0.363 RESID 125 (P): CA 62.867 62.867 62.621 0.246 RESID 125 (P): CB 32.185 32.185 32.587 -0.402 RESID 126 (I): N 116.469 116.469 117.291 -0.822 RESID 126 (I): HA 4.572 4.572 4.313 0.259 RESID 126 (I): CA 59.106 59.106 58.787 0.319 RESID 126 (I): CB 39.955 39.955 41.051 -1.096 RESID 126 (I): H 7.609 7.609 8.079 -0.470 RESID 127 (Y): N 117.550 117.550 119.439 -1.889 RESID 127 (Y): HA 4.856 4.856 4.422 0.434 RESID 127 (Y): CA 56.912 56.912 58.939 -2.027 RESID 127 (Y): CB 41.047 41.047 39.071 1.976 RESID 127 (Y): H 7.580 7.580 8.215 -0.635 RESID 128 (I): N 122.996 122.996 119.669 3.327 RESID 128 (I): HA 4.807 4.807 4.807 -0.000 RESID 128 (I): CA 59.873 59.873 59.326 0.547 RESID 128 (I): CB 40.955 40.955 41.703 -0.748 RESID 128 (I): H 8.358 8.358 8.520 -0.162 RESID 129 (Q): HA 4.633 4.633 4.667 -0.034 RESID 129 (Q): CA 54.028 54.028 54.373 -0.345 RESID 130 (F): N 119.970 119.970 120.707 -0.737 RESID 130 (F): HA 4.729 4.729 4.739 -0.010 RESID 130 (F): CA 60.078 60.078 60.227 -0.149 RESID 130 (F): CB 39.959 39.959 39.883 0.076 RESID 130 (F): H 8.854 8.854 8.917 -0.063 RESID 131 (S): N 116.736 116.736 113.504 3.232 RESID 131 (S): HA 4.665 4.665 4.755 -0.089 RESID 131 (S): CA 55.140 55.140 57.095 -1.955 RESID 131 (S): H 9.125 9.125 8.338 0.787 RESID 132 (N): N 123.064 123.064 120.343 2.721 RESID 132 (N): HA 4.565 4.565 5.010 -0.445 RESID 132 (N): CB 38.317 38.317 40.288 -1.971 RESID 132 (N): H 8.756 8.756 8.645 0.111 RESID 133 (H): HA 4.416 4.416 4.642 -0.226 RESID 133 (H): CB 29.742 29.742 30.011 -0.269 RESID 133 (H): H 8.692 8.692 7.572 1.120 RESID 134 (K): N 121.215 121.215 120.042 1.173 RESID 134 (K): HA 4.469 4.469 4.136 0.333 RESID 134 (K): CA 56.623 56.623 56.566 0.056 RESID 134 (K): CB 33.037 33.037 32.977 0.059 RESID 134 (K): H 8.768 8.768 8.320 0.448 RESID 135 (E): N 114.817 114.817 118.806 -3.989 RESID 135 (E): HA 4.308 4.308 4.143 0.165 RESID 135 (E): CA 54.859 54.859 56.178 -1.319 RESID 135 (E): CB 32.466 32.466 29.923 2.543 RESID 135 (E): H 7.691 7.691 8.294 -0.603 RESID 136 (L): N 122.603 122.603 122.704 -0.101 RESID 136 (L): HA 4.625 4.625 4.074 0.551 RESID 136 (L): CA 53.906 53.906 55.337 -1.431 RESID 136 (L): CB 43.531 43.531 39.892 3.639 RESID 136 (L): H 8.687 8.687 8.518 0.169 RESID 137 (K): N 126.409 126.409 123.793 2.616 RESID 137 (K): HA 4.553 4.553 4.472 0.081 RESID 137 (K): CB 33.109 33.109 34.880 -1.771 RESID 137 (K): H 9.159 9.159 8.189 0.970 RESID 138 (T): HA 4.788 4.788 4.295 0.493 RESID 138 (T): CA 60.386 60.386 62.481 -2.095 RESID 138 (T): CB 70.443 70.443 69.463 0.980 RESID 138 (T): H 8.675 8.675 8.456 0.219 RESID 139 (D): N 122.044 122.044 122.352 -0.308 RESID 139 (D): HA 4.670 4.670 4.679 -0.009 RESID 139 (D): CA 54.715 54.715 54.435 0.280 RESID 139 (D): CB 41.346 41.346 41.117 0.229 RESID 139 (D): H 8.405 8.405 9.066 -0.661 RESID 140 (S): N 114.360 114.360 112.735 1.625 RESID 140 (S): HA 4.489 4.489 4.633 -0.144 RESID 140 (S): CA 58.300 58.300 58.378 -0.078 RESID 140 (S): CB 63.512 63.512 63.911 -0.399 RESID 140 (S): H 8.279 8.279 7.993 0.286 RESID 141 (S): N 115.696 115.696 117.492 -1.796 RESID 141 (S): HA 4.500 4.500 4.832 -0.332 RESID 141 (S): CA 58.710 58.710 56.275 2.435 RESID 141 (S): CB 63.828 63.828 64.595 -0.767 RESID 141 (S): H 8.106 8.106 7.481 0.625 RESID 142 (P): HA 4.543 4.543 4.611 -0.068 RESID 142 (P): CA 64.847 64.847 63.276 1.571 RESID 142 (P): CB 32.064 32.064 31.603 0.461 RESID 143 (N): N 116.422 116.422 119.150 -2.728 RESID 143 (N): HA 4.681 4.681 4.464 0.217 RESID 143 (N): CA 54.616 54.616 54.829 -0.213 RESID 143 (N): CB 38.645 38.645 38.430 0.215 RESID 143 (N): H 8.381 8.381 7.972 0.409 RESID 144 (Q): N 121.280 121.280 118.432 2.848 RESID 144 (Q): HA 4.402 4.402 4.112 0.290 RESID 144 (Q): CA 57.559 57.559 57.907 -0.349 RESID 144 (Q): CB 28.900 28.900 27.938 0.962 RESID 144 (Q): H 8.129 8.129 8.003 0.126 RESID 145 (A): N 123.393 123.393 122.531 0.862 RESID 145 (A): HA 4.277 4.277 4.183 0.094 RESID 145 (A): CA 55.183 55.183 53.959 1.224 RESID 145 (A): CB 18.350 18.350 18.552 -0.202 RESID 145 (A): H 8.333 8.333 8.139 0.194 RESID 146 (R): N 118.694 118.694 116.691 2.003 RESID 146 (R): HA 4.246 4.246 4.437 -0.191 RESID 146 (R): CA 58.458 58.458 56.797 1.661 RESID 146 (R): CB 30.577 30.577 30.865 -0.288 RESID 146 (R): H 8.039 8.039 7.588 0.451 RESID 147 (A): N 123.975 123.975 122.822 1.153 RESID 147 (A): HA 4.115 4.115 4.229 -0.114 RESID 147 (A): CA 55.076 55.076 55.005 0.071 RESID 147 (A): CB 18.646 18.646 18.613 0.032 RESID 147 (A): H 7.927 7.927 7.729 0.198 RESID 148 (Q): N 117.223 117.223 118.463 -1.240 RESID 148 (Q): HA 4.150 4.150 4.081 0.069 RESID 148 (Q): CA 58.152 58.152 58.420 -0.269 RESID 148 (Q): CB 28.690 28.690 28.720 -0.030 RESID 148 (Q): H 8.468 8.468 7.813 0.655 RESID 149 (A): N 122.546 122.546 120.973 1.573 RESID 149 (A): HA 4.261 4.261 4.200 0.061 RESID 149 (A): CA 54.230 54.230 54.067 0.163 RESID 149 (A): CB 18.509 18.509 18.340 0.169 RESID 149 (A): H 8.126 8.126 8.178 -0.052 RESID 150 (A): N 122.015 122.015 120.582 1.433 RESID 150 (A): HA 4.273 4.273 4.063 0.210 RESID 150 (A): CA 54.206 54.206 54.448 -0.242 RESID 150 (A): CB 18.731 18.731 18.611 0.120 RESID 150 (A): H 7.871 7.871 7.690 0.181 RESID 151 (L): N 119.651 119.651 116.856 2.795 RESID 151 (L): HA 4.164 4.164 3.984 0.180 RESID 151 (L): CA 57.144 57.144 56.535 0.609 RESID 151 (L): CB 42.148 42.148 41.988 0.160 RESID 151 (L): H 8.117 8.117 7.671 0.446 RESID 152 (Q): N 118.911 118.911 116.042 2.869 RESID 152 (Q): HA 4.237 4.237 4.145 0.092 RESID 152 (Q): CA 57.487 57.487 57.838 -0.351 RESID 152 (Q): CB 28.802 28.802 28.529 0.273 RESID 152 (Q): H 8.149 8.149 7.591 0.558 RESID 153 (A): N 122.168 122.168 120.702 1.466 RESID 153 (A): HA 4.295 4.295 4.306 -0.011 RESID 153 (A): CA 53.784 53.784 54.215 -0.431 RESID 153 (A): CB 18.635 18.635 19.339 -0.704 RESID 153 (A): H 7.879 7.879 7.481 0.398 RESID 154 (V): N 115.440 115.440 110.824 4.616 RESID 154 (V): HA 4.172 4.172 4.109 0.063 RESID 154 (V): CA 63.139 63.139 63.209 -0.070 RESID 154 (V): CB 32.383 32.383 32.450 -0.067 RESID 154 (V): H 7.651 7.651 7.139 0.512 RESID 155 (N): N 120.174 120.174 117.321 2.853 RESID 155 (N): HA 4.827 4.827 4.883 -0.056 RESID 155 (N): CA 53.906 53.906 53.263 0.643 RESID 155 (N): CB 39.085 39.085 39.511 -0.426 RESID 155 (N): H 8.178 8.178 8.089 0.089 RESID 156 (S): N 116.109 116.109 115.310 0.799 RESID 156 (S): HA 4.422 4.422 4.650 -0.228 RESID 156 (S): CA 59.160 59.160 57.285 1.875 RESID 156 (S): CB 63.767 63.767 64.517 -0.750 RESID 156 (S): H 8.276 8.276 7.653 0.623 RESID 157 (V): N 121.074 121.074 122.515 -1.441 RESID 157 (V): HA 4.185 4.185 4.003 0.182 RESID 157 (V): CA 62.718 62.718 62.702 0.016 RESID 157 (V): CB 32.638 32.638 32.320 0.318 RESID 157 (V): H 7.964 7.964 8.314 -0.350 RESID 158 (Q): N 123.454 123.454 124.142 -0.688 RESID 158 (Q): HA 4.414 4.414 4.291 0.123 RESID 158 (Q): CA 56.029 56.029 56.507 -0.478 RESID 158 (Q): CB 29.540 29.540 28.388 1.152 RESID 158 (Q): H 8.363 8.363 8.924 -0.561 RESID 159 (S): N 117.041 117.041 115.120 1.921 RESID 159 (S): HA 4.524 4.524 4.362 0.162 RESID 159 (S): CA 58.714 58.714 58.719 -0.005 RESID 159 (S): CB 63.767 63.767 63.507 0.260 RESID 159 (S): H 8.308 8.308 8.076 0.232 RESID 160 (G): N 110.469 110.469 108.266 2.203 RESID 160 (G): CA 45.520 45.520 44.548 0.972 RESID 160 (G): H 8.375 8.375 7.327 1.048 RESID 161 (N): N 118.524 118.524 118.581 -0.057 RESID 161 (N): HA 4.709 4.709 4.710 -0.001 RESID 161 (N): CB 39.077 39.077 39.212 -0.136 RESID 161 (N): H 8.295 8.295 8.279 0.016 RESID 162 (L): HA 4.395 4.395 4.249 0.146 RESID 162 (L): CA 55.363 55.363 55.645 -0.282 RESID 162 (L): CB 42.458 42.458 42.342 0.116 RESID 162 (L): H 8.192 8.192 8.419 -0.227 N HA C CA CB H RESID 44 (S): ----- -0.165 ----- 1.778 -1.733 ----- RESID 45 (K): 0.867 -0.106 ----- 0.085 0.146 -0.261 RESID 46 (K): 1.756 0.043 ----- -0.155 0.854 -0.845 RESID 47 (F): 3.219 -0.001 ----- 1.172 0.029 0.418 RESID 48 (K): 2.491 0.186 ----- -1.432 -0.058 0.258 RESID 49 (G): -2.263 ----- ----- 0.591 ----- -0.070 RESID 50 (D): 1.359 -0.432 ----- 2.034 -0.593 0.175 RESID 51 (S): 2.359 0.246 ----- -1.782 0.506 -0.274 RESID 52 (R): 4.323 -0.053 ----- ----- 0.740 0.087 RESID 53 (S): -0.183 -0.078 ----- -0.028 -0.619 0.521 RESID 54 (A): 2.604 0.043 ----- -0.582 0.044 -0.160 RESID 55 (G): 3.204 ----- ----- 1.192 ----- 0.569 RESID 56 (V): 3.954 -0.577 ----- 2.242 -2.252 0.291 RESID 57 (P): ----- -0.152 ----- 1.020 -0.181 ----- RESID 58 (S): -0.686 0.319 ----- -1.932 1.492 -1.287 RESID 59 (R): -3.093 -0.266 ----- 2.018 0.995 -0.067 RESID 60 (V): -0.435 -0.124 ----- -0.017 -1.921 1.034 RESID 61 (I): 3.375 0.007 ----- -0.803 -1.789 0.665 RESID 62 (H): 3.558 -0.342 ----- ----- 0.649 0.123 RESID 63 (I): 4.592 0.316 ----- 0.037 -0.985 0.353 RESID 64 (R): -1.420 -0.086 ----- -0.364 0.715 0.235 RESID 65 (K): -1.337 -0.060 ----- -0.230 -1.040 0.074 RESID 66 (L): -5.923 -0.048 ----- -1.009 -0.786 0.408 RESID 67 (P): ----- 0.064 ----- -0.132 ----- ----- RESID 68 (I): 0.611 -0.210 ----- 0.546 -0.054 0.225 RESID 69 (D): -0.643 -0.032 ----- -1.048 -0.562 -0.008 RESID 70 (V): -2.503 0.011 ----- -0.028 -1.145 -0.412 RESID 71 (T): -2.156 0.227 ----- -0.636 2.320 0.063 RESID 72 (E): 0.746 -0.310 ----- 2.808 -0.098 0.743 RESID 73 (G): -3.259 ----- ----- 0.716 ----- 0.940 RESID 74 (E): -0.671 -0.113 ----- 0.360 1.589 -0.046 RESID 75 (V): 0.396 -0.242 ----- 1.114 -0.118 -0.001 RESID 76 (I): 0.446 -0.318 ----- 2.334 0.233 1.113 RESID 77 (S): -3.610 -0.186 ----- 0.341 -0.041 -0.466 RESID 78 (L): 3.179 -0.259 ----- 0.824 1.282 0.093 RESID 79 (G): -2.114 ----- ----- 1.500 ----- 0.142 RESID 80 (L): -1.753 -0.209 ----- 0.772 -0.259 -0.154 RESID 81 (P): ----- 0.012 ----- -0.470 -0.059 ----- RESID 82 (F): -4.655 -0.211 ----- 0.432 1.340 -0.075 RESID 83 (G): 0.540 ----- ----- 1.304 ----- 0.188 RESID 84 (K): -1.779 0.190 ----- -1.106 0.997 -0.776 RESID 85 (V): 2.274 0.260 ----- 1.233 -2.849 -0.222 RESID 86 (T): -0.270 -0.252 ----- 1.708 -2.466 0.404 RESID 87 (N): -0.589 -0.247 ----- 0.297 -0.866 0.086 RESID 88 (L): -0.191 0.169 ----- -0.582 0.756 0.154 RESID 89 (L): -0.816 -0.058 ----- -0.184 0.036 -0.212 RESID 90 (M): 3.363 0.155 ----- -0.404 -0.463 1.326 RESID 91 (L): 1.525 0.164 ----- -1.766 -2.438 -0.178 RESID 92 (K): 1.451 -0.356 ----- 4.032 -1.746 0.114 RESID 93 (G): -1.950 ----- ----- 0.247 ----- 0.214 RESID 94 (K): -2.625 -0.043 ----- 0.271 -1.107 -0.423 RESID 95 (N): -5.456 -0.304 ----- 1.018 -0.664 -0.769 RESID 96 (Q): -5.291 0.079 ----- ----- 1.369 -0.561 RESID 97 (A): -1.511 -0.090 ----- 0.701 1.444 0.434 RESID 98 (F): -0.409 0.012 ----- -0.900 -0.703 0.170 RESID 99 (I): 4.526 -0.097 ----- 0.064 0.025 0.146 RESID 100 (E): 4.714 -0.090 ----- -0.102 0.205 0.266 RESID 101 (M): -2.566 1.266 ----- -3.117 -1.238 0.123 RESID 102 (N): -3.485 -0.257 ----- 1.127 -2.463 0.045 RESID 103 (T): -5.541 0.206 ----- -0.861 1.088 -0.187 RESID 104 (E): -1.463 -0.009 ----- 0.339 -0.040 0.280 RESID 105 (E): 2.063 0.069 ----- 1.599 0.083 0.082 RESID 106 (A): 1.152 -0.215 ----- 0.486 1.248 0.126 RESID 107 (A): -2.301 -0.018 ----- 0.893 0.786 -0.552 RESID 108 (N): -0.142 0.079 ----- ----- 1.597 0.597 RESID 109 (T): 0.214 -0.074 ----- 0.794 0.148 0.512 RESID 110 (M): 1.040 -0.497 ----- -0.029 0.532 0.216 RESID 111 (V): 1.824 -0.301 ----- 2.152 0.065 0.687 RESID 112 (N): 1.610 -0.061 ----- 1.362 -0.193 0.762 RESID 113 (Y): 4.008 -0.272 ----- 1.327 -1.041 0.927 RESID 114 (Y): -0.473 0.499 ----- 0.690 0.107 -0.086 RESID 115 (T): 1.072 0.136 ----- 0.973 0.526 -0.237 RESID 116 (S): 0.748 -0.049 ----- 1.101 -1.089 -0.372 RESID 117 (V): 3.502 -0.512 ----- 1.340 -1.936 0.250 RESID 118 (T): 3.310 -0.073 ----- 1.561 1.139 -0.191 RESID 119 (P): ----- 0.167 ----- 0.042 -1.274 ----- RESID 120 (V): -4.779 0.584 ----- -1.643 2.738 -0.565 RESID 121 (L): -4.185 -0.018 ----- 0.786 3.740 -0.086 RESID 122 (R): -5.570 0.010 ----- -0.666 -1.159 0.429 RESID 123 (G): 0.000 ----- ----- 0.858 ----- -0.183 RESID 124 (Q): 1.461 0.316 ----- -0.123 0.959 -0.102 RESID 125 (P): ----- -0.363 ----- 0.246 -0.402 ----- RESID 126 (I): -0.822 0.259 ----- 0.319 -1.096 -0.470 RESID 127 (Y): -1.889 0.434 ----- -2.027 1.976 -0.635 RESID 128 (I): 3.327 -0.000 ----- 0.547 -0.748 -0.162 RESID 129 (Q): ----- -0.034 ----- -0.345 ----- ----- RESID 130 (F): -0.737 -0.010 ----- -0.149 0.076 -0.063 RESID 131 (S): 3.232 -0.089 ----- -1.955 ----- 0.787 RESID 132 (N): 2.721 -0.445 ----- ----- -1.971 0.111 RESID 133 (H): ----- -0.226 ----- ----- -0.269 1.120 RESID 134 (K): 1.173 0.333 ----- 0.056 0.059 0.448 RESID 135 (E): -3.989 0.165 ----- -1.319 2.543 -0.603 RESID 136 (L): -0.101 0.551 ----- -1.431 3.639 0.169 RESID 137 (K): 2.616 0.081 ----- ----- -1.771 0.970 RESID 138 (T): ----- 0.493 ----- -2.095 0.980 0.219 RESID 139 (D): -0.308 -0.009 ----- 0.280 0.229 -0.661 RESID 140 (S): 1.625 -0.144 ----- -0.078 -0.399 0.286 RESID 141 (S): -1.796 -0.332 ----- 2.435 -0.767 0.625 RESID 142 (P): ----- -0.068 ----- 1.571 0.461 ----- RESID 143 (N): -2.728 0.217 ----- -0.213 0.215 0.409 RESID 144 (Q): 2.848 0.290 ----- -0.349 0.962 0.126 RESID 145 (A): 0.862 0.094 ----- 1.224 -0.202 0.194 RESID 146 (R): 2.003 -0.191 ----- 1.661 -0.288 0.451 RESID 147 (A): 1.153 -0.114 ----- 0.071 0.032 0.198 RESID 148 (Q): -1.240 0.069 ----- -0.269 -0.030 0.655 RESID 149 (A): 1.573 0.061 ----- 0.163 0.169 -0.052 RESID 150 (A): 1.433 0.210 ----- -0.242 0.120 0.181 RESID 151 (L): 2.795 0.180 ----- 0.609 0.160 0.446 RESID 152 (Q): 2.869 0.092 ----- -0.351 0.273 0.558 RESID 153 (A): 1.466 -0.011 ----- -0.431 -0.704 0.398 RESID 154 (V): 4.616 0.063 ----- -0.070 -0.067 0.512 RESID 155 (N): 2.853 -0.056 ----- 0.643 -0.426 0.089 RESID 156 (S): 0.799 -0.228 ----- 1.875 -0.750 0.623 RESID 157 (V): -1.441 0.182 ----- 0.016 0.318 -0.350 RESID 158 (Q): -0.688 0.123 ----- -0.478 1.152 -0.561 RESID 159 (S): 1.921 0.162 ----- -0.005 0.260 0.232 RESID 160 (G): 2.203 ----- ----- 0.972 ----- 1.048 RESID 161 (N): -0.057 -0.001 ----- ----- -0.136 0.016 RESID 162 (L): ----- 0.146 ----- -0.282 0.116 -0.227 DATA CS_STAT_INFO N RMS: 2.586 ppm Count: 109 Average Difference: -0.220 +/- 2.589 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 128 Average Difference: -0.003 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.178 ppm Count: 111 Average Difference: -0.276 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 1.191 ppm Count: 109 Average Difference: 0.017 +/- 1.196 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 112 Average Difference: -0.131 +/- 0.463 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 43 (D): N 121.087 121.087 118.264 2.823 RESID 43 (D): HA 4.685 4.685 5.094 -0.409 RESID 43 (D): CB 41.399 41.399 42.290 -0.891 RESID 43 (D): H 8.570 8.570 8.841 -0.271 RESID 44 (S): HA 4.431 4.431 4.734 -0.303 RESID 44 (S): CA 59.142 59.142 57.646 1.496 RESID 44 (S): CB 63.641 63.641 65.531 -1.891 RESID 45 (K): N 122.562 122.562 121.326 1.236 RESID 45 (K): HA 4.300 4.300 4.356 -0.056 RESID 45 (K): CA 56.486 56.486 56.107 0.379 RESID 45 (K): CB 33.111 33.111 33.023 0.088 RESID 45 (K): H 8.244 8.244 8.517 -0.273 RESID 46 (K): N 121.127 121.127 118.428 2.699 RESID 46 (K): HA 4.306 4.306 4.052 0.254 RESID 46 (K): CA 56.900 56.900 57.270 -0.370 RESID 46 (K): CB 33.124 33.124 31.976 1.148 RESID 46 (K): H 8.047 8.047 8.493 -0.446 RESID 47 (F): N 120.886 120.886 118.778 2.108 RESID 47 (F): HA 4.654 4.654 4.330 0.324 RESID 47 (F): CA 57.787 57.787 58.616 -0.829 RESID 47 (F): CB 39.565 39.565 37.960 1.605 RESID 47 (F): H 8.164 8.164 7.831 0.333 RESID 48 (K): N 123.526 123.526 119.079 4.447 RESID 48 (K): HA 4.342 4.342 4.210 0.132 RESID 48 (K): CA 56.796 56.796 56.885 -0.089 RESID 48 (K): CB 32.662 32.662 32.972 -0.310 RESID 48 (K): H 8.210 8.210 7.743 0.467 RESID 49 (G): N 109.273 109.273 108.214 1.059 RESID 49 (G): CA 45.490 45.490 44.585 0.905 RESID 49 (G): H 7.874 7.874 8.058 -0.184 RESID 50 (D): N 120.470 120.470 119.776 0.694 RESID 50 (D): HA 4.692 4.692 4.761 -0.069 RESID 50 (D): CA 54.661 54.661 53.677 0.984 RESID 50 (D): CB 41.523 41.523 42.016 -0.493 RESID 50 (D): H 8.232 8.232 8.303 -0.071 RESID 51 (S): N 116.640 116.640 115.645 0.995 RESID 51 (S): HA 4.469 4.469 4.357 0.112 RESID 51 (S): CA 58.951 58.951 60.673 -1.722 RESID 51 (S): CB 63.803 63.803 63.388 0.415 RESID 51 (S): H 8.352 8.352 8.721 -0.369 RESID 52 (R): N 122.697 122.697 118.628 4.069 RESID 52 (R): HA 4.484 4.484 4.466 0.018 RESID 52 (R): CB 30.781 30.781 30.426 0.355 RESID 52 (R): H 8.365 8.365 7.980 0.385 RESID 53 (S): N 116.356 116.356 115.999 0.357 RESID 53 (S): HA 4.514 4.514 4.526 -0.012 RESID 53 (S): CA 58.530 58.530 57.465 1.065 RESID 53 (S): CB 63.965 63.965 64.203 -0.238 RESID 53 (S): H 8.223 8.223 7.770 0.453 RESID 54 (A): N 125.938 125.938 124.653 1.285 RESID 54 (A): HA 4.446 4.446 4.527 -0.081 RESID 54 (A): CA 52.866 52.866 52.647 0.219 RESID 54 (A): CB 19.507 19.507 19.253 0.254 RESID 54 (A): H 8.299 8.299 8.523 -0.224 RESID 55 (G): N 107.428 107.428 105.549 1.879 RESID 55 (G): CA 45.222 45.222 44.372 0.850 RESID 55 (G): H 8.288 8.288 7.599 0.689 RESID 56 (V): N 120.989 120.989 117.104 3.885 RESID 56 (V): HA 4.325 4.325 4.617 -0.292 RESID 56 (V): CA 59.819 59.819 57.507 2.312 RESID 56 (V): CB 32.706 32.706 34.698 -1.992 RESID 56 (V): H 7.907 7.907 7.488 0.419 RESID 57 (P): HA 4.532 4.532 4.476 0.056 RESID 57 (P): CA 64.641 64.641 63.680 0.961 RESID 57 (P): CB 32.303 32.303 32.190 0.114 RESID 58 (S): N 114.115 114.115 115.013 -0.898 RESID 58 (S): HA 4.627 4.627 4.389 0.238 RESID 58 (S): CA 55.867 55.867 57.337 -1.470 RESID 58 (S): CB 65.207 65.207 64.797 0.410 RESID 58 (S): H 6.755 6.755 7.859 -1.104 RESID 59 (R): N 119.824 119.824 119.927 -0.103 RESID 59 (R): HA 4.302 4.302 4.611 -0.309 RESID 59 (R): CA 57.805 57.805 55.725 2.080 RESID 59 (R): CB 31.074 31.074 30.225 0.849 RESID 59 (R): H 8.697 8.697 8.832 -0.135 RESID 60 (V): N 119.347 119.347 119.929 -0.582 RESID 60 (V): HA 4.869 4.869 4.955 -0.086 RESID 60 (V): CA 61.650 61.650 61.894 -0.243 RESID 60 (V): CB 32.124 32.124 33.386 -1.262 RESID 60 (V): H 8.803 8.803 7.304 1.499 RESID 61 (I): N 129.046 129.046 125.056 3.990 RESID 61 (I): HA 4.588 4.588 4.766 -0.178 RESID 61 (I): CA 59.142 59.142 60.261 -1.119 RESID 61 (I): CB 40.346 40.346 42.757 -2.411 RESID 61 (I): H 9.495 9.495 8.725 0.770 RESID 62 (H): N 128.103 128.103 124.498 3.605 RESID 62 (H): HA 5.024 5.024 5.167 -0.143 RESID 62 (H): CB 34.318 34.318 33.582 0.736 RESID 62 (H): H 9.304 9.304 9.317 -0.013 RESID 63 (I): N 127.360 127.360 122.319 5.041 RESID 63 (I): HA 4.783 4.783 4.586 0.197 RESID 63 (I): CA 59.605 59.605 59.561 0.044 RESID 63 (I): CB 40.247 40.247 41.279 -1.032 RESID 63 (I): H 8.587 8.587 7.884 0.703 RESID 64 (R): N 122.183 122.183 121.518 0.665 RESID 64 (R): HA 4.866 4.866 5.270 -0.404 RESID 64 (R): CA 53.976 53.976 54.060 -0.084 RESID 64 (R): CB 34.097 34.097 33.935 0.162 RESID 64 (R): H 8.607 8.607 8.366 0.241 RESID 65 (K): N 114.245 114.245 115.278 -1.033 RESID 65 (K): HA 3.837 3.837 3.878 -0.041 RESID 65 (K): CA 56.689 56.689 57.134 -0.445 RESID 65 (K): CB 29.283 29.283 30.528 -1.245 RESID 65 (K): H 8.468 8.468 8.384 0.084 RESID 66 (L): N 115.973 115.973 121.947 -5.974 RESID 66 (L): HA 4.104 4.104 4.166 -0.062 RESID 66 (L): CA 53.570 53.570 54.496 -0.926 RESID 66 (L): CB 41.907 41.907 42.722 -0.815 RESID 66 (L): H 7.784 7.784 7.598 0.186 RESID 67 (P): HA 4.517 4.517 4.474 0.043 RESID 67 (P): CA 62.355 62.355 62.737 -0.382 RESID 68 (I): N 121.007 121.007 119.960 1.047 RESID 68 (I): HA 3.922 3.922 4.032 -0.110 RESID 68 (I): CA 63.187 63.187 62.822 0.365 RESID 68 (I): CB 38.439 38.439 39.181 -0.742 RESID 68 (I): H 8.387 8.387 8.044 0.343 RESID 69 (D): N 117.859 117.859 119.292 -1.433 RESID 69 (D): HA 4.578 4.578 4.482 0.096 RESID 69 (D): CA 53.588 53.588 54.499 -0.911 RESID 69 (D): CB 39.613 39.613 40.483 -0.870 RESID 69 (D): H 8.363 8.363 8.326 0.037 RESID 70 (V): N 117.787 117.787 119.973 -2.186 RESID 70 (V): HA 4.051 4.051 4.104 -0.053 RESID 70 (V): CA 62.118 62.118 61.927 0.191 RESID 70 (V): CB 32.002 32.002 33.114 -1.112 RESID 70 (V): H 7.002 7.002 7.357 -0.355 RESID 71 (T): N 115.673 115.673 119.818 -4.145 RESID 71 (T): HA 4.700 4.700 4.412 0.288 RESID 71 (T): CA 60.279 60.279 61.962 -1.683 RESID 71 (T): CB 72.639 72.639 70.267 2.372 RESID 71 (T): H 8.138 8.138 8.294 -0.156 RESID 72 (E): N 121.506 121.506 120.408 1.098 RESID 72 (E): HA 3.951 3.951 4.259 -0.308 RESID 72 (E): CA 61.505 61.505 59.183 2.322 RESID 72 (E): CB 29.110 29.110 29.381 -0.271 RESID 72 (E): H 9.653 9.653 8.806 0.847 RESID 73 (G): N 104.499 104.499 107.527 -3.028 RESID 73 (G): CA 47.190 47.190 46.410 0.780 RESID 73 (G): H 8.802 8.802 7.842 0.960 RESID 74 (E): N 121.341 121.341 121.760 -0.419 RESID 74 (E): HA 4.021 4.021 4.134 -0.113 RESID 74 (E): CA 59.269 59.269 58.741 0.528 RESID 74 (E): CB 30.860 30.860 29.282 1.577 RESID 74 (E): H 7.631 7.631 7.618 0.013 RESID 75 (V): N 119.029 119.029 118.788 0.241 RESID 75 (V): HA 3.503 3.503 3.729 -0.226 RESID 75 (V): CA 66.940 66.940 65.871 1.069 RESID 75 (V): CB 31.332 31.332 31.406 -0.074 RESID 75 (V): H 7.454 7.454 7.435 0.019 RESID 76 (I): N 118.098 118.098 116.930 1.168 RESID 76 (I): HA 3.591 3.591 3.897 -0.306 RESID 76 (I): CA 66.091 66.091 63.805 2.286 RESID 76 (I): CB 38.465 38.465 38.352 0.113 RESID 76 (I): H 8.381 8.381 7.216 1.165 RESID 77 (S): N 113.730 113.730 117.049 -3.319 RESID 77 (S): HA 4.101 4.101 4.314 -0.213 RESID 77 (S): CA 62.431 62.431 61.500 0.931 RESID 77 (S): CB 63.006 63.006 63.110 -0.104 RESID 77 (S): H 7.890 7.890 8.038 -0.148 RESID 78 (L): N 119.724 119.724 116.054 3.670 RESID 78 (L): HA 4.342 4.342 4.648 -0.306 RESID 78 (L): CA 56.973 56.973 56.275 0.698 RESID 78 (L): CB 42.811 42.811 41.773 1.038 RESID 78 (L): H 7.518 7.518 7.528 -0.010 RESID 79 (G): N 102.110 102.110 104.358 -2.248 RESID 79 (G): CA 46.081 46.081 44.556 1.525 RESID 79 (G): H 7.949 7.949 7.726 0.223 RESID 80 (L): N 119.851 119.851 121.447 -1.596 RESID 80 (L): HA 4.661 4.661 4.938 -0.277 RESID 80 (L): CA 57.847 57.847 56.842 1.005 RESID 80 (L): CB 40.388 40.388 40.832 -0.444 RESID 80 (L): H 7.163 7.163 7.229 -0.066 RESID 81 (P): HA 4.127 4.127 4.118 0.009 RESID 81 (P): CA 64.817 64.817 65.337 -0.520 RESID 81 (P): CB 30.745 30.745 30.854 -0.108 RESID 82 (F): N 112.312 112.312 116.901 -4.589 RESID 82 (F): HA 4.491 4.491 4.691 -0.200 RESID 82 (F): CA 58.225 58.225 57.848 0.377 RESID 82 (F): CB 40.814 40.814 39.554 1.260 RESID 82 (F): H 7.780 7.780 7.892 -0.112 RESID 83 (G): N 106.373 106.373 104.917 1.456 RESID 83 (G): CA 45.626 45.626 44.573 1.053 RESID 83 (G): H 7.619 7.619 7.512 0.107 RESID 84 (K): N 118.665 118.665 120.088 -1.423 RESID 84 (K): HA 4.495 4.495 4.341 0.154 RESID 84 (K): CA 55.108 55.108 56.230 -1.122 RESID 84 (K): CB 34.061 34.061 33.141 0.920 RESID 84 (K): H 7.477 7.477 8.401 -0.924 RESID 85 (V): N 126.117 126.117 124.518 1.599 RESID 85 (V): HA 4.669 4.669 4.463 0.206 RESID 85 (V): CA 61.950 61.950 60.720 1.230 RESID 85 (V): CB 32.297 32.297 35.083 -2.786 RESID 85 (V): H 8.229 8.229 8.278 -0.049 RESID 86 (T): N 119.090 119.090 121.229 -2.139 RESID 86 (T): HA 4.322 4.322 4.625 -0.303 RESID 86 (T): CA 62.949 62.949 61.223 1.726 RESID 86 (T): CB 68.640 68.640 69.789 -1.149 RESID 86 (T): H 9.217 9.217 8.570 0.647 RESID 87 (N): N 117.616 117.616 117.867 -0.251 RESID 87 (N): HA 4.837 4.837 5.121 -0.284 RESID 87 (N): CA 52.570 52.570 51.990 0.580 RESID 87 (N): CB 41.273 41.273 41.500 -0.227 RESID 87 (N): H 7.933 7.933 7.935 -0.002 RESID 88 (L): N 121.922 121.922 121.619 0.303 RESID 88 (L): HA 4.994 4.994 4.844 0.150 RESID 88 (L): CA 54.684 54.684 54.883 -0.199 RESID 88 (L): CB 46.206 46.206 45.922 0.284 RESID 88 (L): H 8.571 8.571 8.320 0.251 RESID 89 (L): N 125.206 125.206 124.271 0.935 RESID 89 (L): HA 4.831 4.831 4.903 -0.072 RESID 89 (L): CA 54.525 54.525 54.274 0.251 RESID 89 (L): CB 45.934 45.934 46.936 -1.002 RESID 89 (L): H 8.868 8.868 9.179 -0.311 RESID 90 (M): N 126.444 126.444 121.156 5.288 RESID 90 (M): HA 4.774 4.774 4.811 -0.037 RESID 90 (M): CA 54.733 54.733 54.686 0.047 RESID 90 (M): CB 33.348 33.348 36.051 -2.703 RESID 90 (M): H 9.340 9.340 8.317 1.023 RESID 91 (L): N 126.055 126.055 124.353 1.702 RESID 91 (L): HA 4.759 4.759 4.631 0.128 RESID 91 (L): CA 52.898 52.898 54.178 -1.280 RESID 91 (L): CB 40.799 40.799 40.284 0.515 RESID 91 (L): H 8.395 8.395 8.931 -0.536 RESID 92 (K): N 124.396 124.396 121.931 2.465 RESID 92 (K): HA 4.109 4.109 4.242 -0.133 RESID 92 (K): CA 59.587 59.587 57.735 1.852 RESID 92 (K): CB 32.239 32.239 31.725 0.514 RESID 92 (K): H 8.366 8.366 7.902 0.464 RESID 93 (G): N 108.853 108.853 108.333 0.520 RESID 93 (G): CA 45.968 45.968 45.278 0.690 RESID 93 (G): H 8.939 8.939 8.392 0.547 RESID 94 (K): N 115.629 115.629 118.604 -2.975 RESID 94 (K): HA 4.499 4.499 4.514 -0.015 RESID 94 (K): CA 54.376 54.376 54.654 -0.278 RESID 94 (K): CB 33.466 33.466 34.119 -0.653 RESID 94 (K): H 7.354 7.354 7.850 -0.496 RESID 95 (N): N 115.799 115.799 118.510 -2.711 RESID 95 (N): HA 4.482 4.482 4.894 -0.412 RESID 95 (N): CA 54.504 54.504 52.980 1.524 RESID 95 (N): CB 37.098 37.098 38.292 -1.194 RESID 95 (N): H 8.106 8.106 8.688 -0.582 RESID 96 (Q): N 113.336 113.336 117.457 -4.121 RESID 96 (Q): HA 5.210 5.210 4.992 0.218 RESID 96 (Q): CB 35.874 35.874 34.276 1.598 RESID 96 (Q): H 7.354 7.354 7.413 -0.059 RESID 97 (A): N 119.398 119.398 121.124 -1.726 RESID 97 (A): HA 4.925 4.925 4.647 0.278 RESID 97 (A): CA 51.566 51.566 51.338 0.228 RESID 97 (A): CB 24.215 24.215 22.565 1.650 RESID 97 (A): H 8.647 8.647 8.442 0.205 RESID 98 (F): N 116.037 116.037 116.896 -0.859 RESID 98 (F): HA 5.837 5.837 5.679 0.158 RESID 98 (F): CA 55.795 55.795 57.027 -1.232 RESID 98 (F): CB 43.495 43.495 44.215 -0.720 RESID 98 (F): H 9.084 9.084 8.990 0.094 RESID 99 (I): N 118.305 118.305 114.225 4.080 RESID 99 (I): HA 4.764 4.764 4.768 -0.004 RESID 99 (I): CA 60.096 60.096 59.986 0.110 RESID 99 (I): CB 42.405 42.405 42.307 0.098 RESID 99 (I): H 9.122 9.122 8.925 0.197 RESID 100 (E): N 127.259 127.259 121.734 5.525 RESID 100 (E): HA 5.036 5.036 5.234 -0.198 RESID 100 (E): CA 54.651 54.651 54.833 -0.182 RESID 100 (E): CB 33.823 33.823 33.951 -0.128 RESID 100 (E): H 8.492 8.492 8.285 0.207 RESID 101 (M): N 123.186 123.186 124.469 -1.283 RESID 101 (M): HA 5.744 5.744 4.513 1.231 RESID 101 (M): CA 52.032 52.032 54.939 -2.907 RESID 101 (M): CB 32.623 32.623 34.331 -1.708 RESID 101 (M): H 8.879 8.879 8.869 0.010 RESID 102 (N): N 116.695 116.695 119.591 -2.896 RESID 102 (N): HA 4.392 4.392 4.777 -0.385 RESID 102 (N): CA 56.592 56.592 54.779 1.813 RESID 102 (N): CB 37.748 37.748 39.862 -2.114 RESID 102 (N): H 9.131 9.131 9.017 0.114 RESID 103 (T): N 104.623 104.623 110.881 -6.258 RESID 103 (T): HA 4.817 4.817 4.517 0.300 RESID 103 (T): CA 58.908 58.908 59.915 -1.007 RESID 103 (T): CB 72.994 72.994 72.249 0.745 RESID 103 (T): H 7.326 7.326 7.510 -0.184 RESID 104 (E): N 122.574 122.574 125.306 -2.732 RESID 104 (E): HA 3.933 3.933 4.010 -0.077 RESID 104 (E): CA 60.193 60.193 59.894 0.299 RESID 104 (E): CB 29.434 29.434 29.581 -0.146 RESID 104 (E): H 9.370 9.370 9.106 0.264 RESID 105 (E): N 120.124 120.124 117.881 2.243 RESID 105 (E): HA 4.203 4.203 4.213 -0.010 RESID 105 (E): CA 60.277 60.277 58.739 1.538 RESID 105 (E): CB 29.233 29.233 29.129 0.104 RESID 105 (E): H 8.726 8.726 8.691 0.035 RESID 106 (A): N 124.279 124.279 123.158 1.121 RESID 106 (A): HA 4.282 4.282 4.525 -0.243 RESID 106 (A): CA 55.261 55.261 54.736 0.525 RESID 106 (A): CB 19.789 19.789 18.578 1.211 RESID 106 (A): H 8.367 8.367 8.054 0.313 RESID 107 (A): N 118.758 118.758 121.029 -2.271 RESID 107 (A): HA 4.071 4.071 4.094 -0.023 RESID 107 (A): CA 55.747 55.747 54.866 0.881 RESID 107 (A): CB 19.544 19.544 18.782 0.762 RESID 107 (A): H 7.457 7.457 8.031 -0.574 RESID 108 (N): N 116.774 116.774 116.878 -0.104 RESID 108 (N): HA 4.725 4.725 4.770 -0.045 RESID 108 (N): CB 39.644 39.644 38.380 1.264 RESID 108 (N): H 8.988 8.988 8.531 0.457 RESID 109 (T): N 116.907 116.907 117.063 -0.156 RESID 109 (T): HA 3.959 3.959 4.026 -0.067 RESID 109 (T): CA 66.836 66.836 65.979 0.857 RESID 109 (T): CB 68.762 68.762 68.888 -0.126 RESID 109 (T): H 8.602 8.602 7.903 0.699 RESID 110 (M): N 123.180 123.180 122.332 0.848 RESID 110 (M): HA 2.229 2.229 2.617 -0.388 RESID 110 (M): CA 59.188 59.188 59.102 0.086 RESID 110 (M): CB 32.869 32.869 32.255 0.614 RESID 110 (M): H 7.807 7.807 7.543 0.264 RESID 111 (V): N 118.497 118.497 117.969 0.528 RESID 111 (V): HA 3.315 3.315 3.517 -0.202 RESID 111 (V): CA 67.388 67.388 66.329 1.059 RESID 111 (V): CB 31.339 31.339 30.893 0.446 RESID 111 (V): H 8.292 8.292 7.692 0.600 RESID 112 (N): N 118.524 118.524 117.351 1.173 RESID 112 (N): HA 4.395 4.395 4.472 -0.077 RESID 112 (N): CA 56.745 56.745 55.664 1.081 RESID 112 (N): CB 38.347 38.347 38.559 -0.212 RESID 112 (N): H 8.346 8.346 7.748 0.598 RESID 113 (Y): N 123.463 123.463 119.257 4.206 RESID 113 (Y): HA 4.102 4.102 4.322 -0.220 RESID 113 (Y): CA 62.422 62.422 61.419 1.003 RESID 113 (Y): CB 38.682 38.682 39.511 -0.829 RESID 113 (Y): H 8.316 8.316 7.414 0.902 RESID 114 (Y): N 116.024 116.024 117.068 -1.044 RESID 114 (Y): HA 5.264 5.264 4.658 0.606 RESID 114 (Y): CA 59.510 59.510 59.452 0.058 RESID 114 (Y): CB 37.319 37.319 37.497 -0.178 RESID 114 (Y): H 7.899 7.899 7.929 -0.030 RESID 115 (T): N 113.313 113.313 112.460 0.853 RESID 115 (T): HA 4.379 4.379 4.208 0.171 RESID 115 (T): CA 65.104 65.104 63.919 1.185 RESID 115 (T): CB 69.450 69.450 68.764 0.686 RESID 115 (T): H 7.654 7.654 8.190 -0.536 RESID 116 (S): N 116.083 116.083 115.348 0.735 RESID 116 (S): HA 4.577 4.577 4.642 -0.065 RESID 116 (S): CA 59.658 59.658 58.084 1.574 RESID 116 (S): CB 64.422 64.422 64.813 -0.391 RESID 116 (S): H 7.377 7.377 7.709 -0.332 RESID 117 (V): N 123.276 123.276 118.236 5.040 RESID 117 (V): HA 4.154 4.154 4.531 -0.377 RESID 117 (V): CA 61.222 61.222 60.193 1.029 RESID 117 (V): CB 33.310 33.310 35.244 -1.934 RESID 117 (V): H 7.710 7.710 7.322 0.388 RESID 118 (T): N 121.250 121.250 118.681 2.569 RESID 118 (T): HA 4.572 4.572 4.658 -0.086 RESID 118 (T): CA 60.999 60.999 59.721 1.278 RESID 118 (T): CB 70.259 70.259 68.957 1.302 RESID 118 (T): H 8.060 8.060 8.270 -0.210 RESID 119 (P): HA 4.550 4.550 4.527 0.023 RESID 119 (P): CA 62.447 62.447 62.343 0.104 RESID 119 (P): CB 30.587 30.587 32.236 -1.649 RESID 120 (V): N 117.709 117.709 118.636 -0.927 RESID 120 (V): HA 4.792 4.792 4.690 0.102 RESID 120 (V): CA 59.893 59.893 59.914 -0.021 RESID 120 (V): CB 36.046 36.046 34.890 1.156 RESID 120 (V): H 7.678 7.678 7.985 -0.307 RESID 121 (L): N 123.961 123.961 126.399 -2.438 RESID 121 (L): HA 4.614 4.614 4.716 -0.102 RESID 121 (L): CA 54.193 54.193 53.604 0.589 RESID 121 (L): CB 46.727 46.727 43.609 3.118 RESID 121 (L): H 8.483 8.483 8.680 -0.197 RESID 122 (R): N 121.964 121.964 125.852 -3.888 RESID 122 (R): HA 3.911 3.911 3.929 -0.018 RESID 122 (R): CA 56.814 56.814 57.478 -0.664 RESID 122 (R): CB 27.992 27.992 28.979 -0.987 RESID 122 (R): H 9.418 9.418 9.492 -0.074 RESID 123 (G): N 102.866 102.866 102.898 -0.032 RESID 123 (G): CA 45.564 45.564 44.726 0.838 RESID 123 (G): H 8.303 8.303 8.475 -0.172 RESID 124 (Q): N 122.073 122.073 120.405 1.668 RESID 124 (Q): HA 4.998 4.998 4.705 0.293 RESID 124 (Q): CA 52.147 52.147 52.254 -0.107 RESID 124 (Q): CB 30.878 30.878 30.120 0.758 RESID 124 (Q): H 8.005 8.005 8.037 -0.032 RESID 125 (P): HA 4.862 4.862 5.274 -0.412 RESID 125 (P): CA 62.867 62.867 62.459 0.408 RESID 125 (P): CB 32.185 32.185 32.660 -0.475 RESID 126 (I): N 116.469 116.469 117.511 -1.042 RESID 126 (I): HA 4.572 4.572 4.369 0.203 RESID 126 (I): CA 59.106 59.106 58.761 0.345 RESID 126 (I): CB 39.955 39.955 40.437 -0.482 RESID 126 (I): H 7.609 7.609 8.247 -0.638 RESID 127 (Y): N 117.550 117.550 119.271 -1.721 RESID 127 (Y): HA 4.856 4.856 4.465 0.391 RESID 127 (Y): CA 56.912 56.912 58.839 -1.927 RESID 127 (Y): CB 41.047 41.047 39.252 1.795 RESID 127 (Y): H 7.580 7.580 8.027 -0.447 RESID 128 (I): N 122.996 122.996 120.152 2.844 RESID 128 (I): HA 4.807 4.807 4.792 0.015 RESID 128 (I): CA 59.873 59.873 59.590 0.283 RESID 128 (I): CB 40.955 40.955 41.657 -0.702 RESID 128 (I): H 8.358 8.358 8.479 -0.121 RESID 129 (Q): HA 4.633 4.633 4.697 -0.064 RESID 129 (Q): CA 54.028 54.028 54.712 -0.683 RESID 130 (F): N 119.970 119.970 119.185 0.785 RESID 130 (F): HA 4.729 4.729 4.834 -0.105 RESID 130 (F): CA 60.078 60.078 60.315 -0.237 RESID 130 (F): CB 39.959 39.959 39.935 0.024 RESID 130 (F): H 8.854 8.854 8.910 -0.056 RESID 131 (S): N 116.736 116.736 112.378 4.358 RESID 131 (S): HA 4.665 4.665 4.776 -0.111 RESID 131 (S): CA 55.140 55.140 57.926 -2.786 RESID 131 (S): H 9.125 9.125 8.220 0.905 RESID 132 (N): N 123.064 123.064 124.057 -0.993 RESID 132 (N): HA 4.565 4.565 4.983 -0.418 RESID 132 (N): CB 38.317 38.317 39.716 -1.399 RESID 132 (N): H 8.756 8.756 8.729 0.027 RESID 133 (H): HA 4.416 4.416 4.429 -0.013 RESID 133 (H): CB 29.742 29.742 30.669 -0.927 RESID 133 (H): H 8.692 8.692 7.902 0.790 RESID 134 (K): N 121.215 121.215 121.200 0.015 RESID 134 (K): HA 4.469 4.469 3.971 0.498 RESID 134 (K): CA 56.623 56.623 56.715 -0.091 RESID 134 (K): CB 33.037 33.037 32.686 0.351 RESID 134 (K): H 8.768 8.768 7.253 1.515 RESID 135 (E): N 114.817 114.817 120.667 -5.850 RESID 135 (E): HA 4.308 4.308 4.170 0.138 RESID 135 (E): CA 54.859 54.859 57.002 -2.143 RESID 135 (E): CB 32.466 32.466 29.823 2.643 RESID 135 (E): H 7.691 7.691 8.383 -0.692 RESID 136 (L): N 122.603 122.603 123.230 -0.627 RESID 136 (L): HA 4.625 4.625 4.104 0.521 RESID 136 (L): CA 53.906 53.906 55.585 -1.679 RESID 136 (L): CB 43.531 43.531 39.839 3.692 RESID 136 (L): H 8.687 8.687 8.601 0.086 RESID 137 (K): N 126.409 126.409 124.223 2.186 RESID 137 (K): HA 4.553 4.553 4.477 0.076 RESID 137 (K): CB 33.109 33.109 34.698 -1.589 RESID 137 (K): H 9.159 9.159 8.045 1.114 RESID 138 (T): HA 4.788 4.788 4.607 0.181 RESID 138 (T): CA 60.386 60.386 61.599 -1.213 RESID 138 (T): CB 70.443 70.443 70.062 0.381 RESID 138 (T): H 8.675 8.675 8.170 0.505 RESID 139 (D): N 122.044 122.044 122.369 -0.325 RESID 139 (D): HA 4.670 4.670 4.959 -0.289 RESID 139 (D): CA 54.715 54.715 54.395 0.320 RESID 139 (D): CB 41.346 41.346 41.619 -0.273 RESID 139 (D): H 8.405 8.405 8.518 -0.113 RESID 140 (S): N 114.360 114.360 114.732 -0.372 RESID 140 (S): HA 4.489 4.489 4.573 -0.084 RESID 140 (S): CA 58.300 58.300 57.788 0.512 RESID 140 (S): CB 63.512 63.512 64.021 -0.509 RESID 140 (S): H 8.279 8.279 7.655 0.624 RESID 141 (S): N 115.696 115.696 116.773 -1.077 RESID 141 (S): HA 4.500 4.500 4.384 0.116 RESID 141 (S): CA 58.710 58.710 57.710 1.000 RESID 141 (S): CB 63.828 63.828 63.613 0.215 RESID 141 (S): H 8.106 8.106 8.361 -0.255 RESID 142 (P): HA 4.543 4.543 4.328 0.215 RESID 142 (P): CA 64.847 64.847 64.031 0.816 RESID 142 (P): CB 32.064 32.064 31.809 0.255 RESID 143 (N): N 116.422 116.422 117.556 -1.134 RESID 143 (N): HA 4.681 4.681 4.469 0.212 RESID 143 (N): CA 54.616 54.616 55.353 -0.737 RESID 143 (N): CB 38.645 38.645 37.878 0.767 RESID 143 (N): H 8.381 8.381 8.099 0.282 RESID 144 (Q): N 121.280 121.280 119.580 1.700 RESID 144 (Q): HA 4.402 4.402 4.110 0.292 RESID 144 (Q): CA 57.559 57.559 58.290 -0.731 RESID 144 (Q): CB 28.900 28.900 27.521 1.379 RESID 144 (Q): H 8.129 8.129 7.725 0.404 RESID 145 (A): N 123.393 123.393 122.079 1.314 RESID 145 (A): HA 4.277 4.277 4.157 0.120 RESID 145 (A): CA 55.183 55.183 54.436 0.747 RESID 145 (A): CB 18.350 18.350 18.385 -0.035 RESID 145 (A): H 8.333 8.333 8.053 0.280 RESID 146 (R): N 118.694 118.694 119.603 -0.909 RESID 146 (R): HA 4.246 4.246 4.222 0.024 RESID 146 (R): CA 58.458 58.458 57.582 0.876 RESID 146 (R): CB 30.577 30.577 29.920 0.657 RESID 146 (R): H 8.039 8.039 7.638 0.401 RESID 147 (A): N 123.975 123.975 121.604 2.371 RESID 147 (A): HA 4.115 4.115 4.205 -0.090 RESID 147 (A): CA 55.076 55.076 54.870 0.206 RESID 147 (A): CB 18.646 18.646 18.368 0.278 RESID 147 (A): H 7.927 7.927 7.659 0.268 RESID 148 (Q): N 117.223 117.223 117.679 -0.456 RESID 148 (Q): HA 4.150 4.150 4.115 0.035 RESID 148 (Q): CA 58.152 58.152 58.169 -0.017 RESID 148 (Q): CB 28.690 28.690 28.825 -0.135 RESID 148 (Q): H 8.468 8.468 8.157 0.311 RESID 149 (A): N 122.546 122.546 120.808 1.738 RESID 149 (A): HA 4.261 4.261 4.298 -0.037 RESID 149 (A): CA 54.230 54.230 54.003 0.227 RESID 149 (A): CB 18.509 18.509 18.569 -0.060 RESID 149 (A): H 8.126 8.126 7.451 0.675 RESID 150 (A): N 122.015 122.015 121.583 0.432 RESID 150 (A): HA 4.273 4.273 4.079 0.194 RESID 150 (A): CA 54.206 54.206 54.418 -0.212 RESID 150 (A): CB 18.731 18.731 18.412 0.320 RESID 150 (A): H 7.871 7.871 7.847 0.024 RESID 151 (L): N 119.651 119.651 117.460 2.191 RESID 151 (L): HA 4.164 4.164 4.019 0.145 RESID 151 (L): CA 57.144 57.144 56.754 0.390 RESID 151 (L): CB 42.148 42.148 41.770 0.378 RESID 151 (L): H 8.117 8.117 7.782 0.335 RESID 152 (Q): N 118.911 118.911 116.036 2.875 RESID 152 (Q): HA 4.237 4.237 4.134 0.103 RESID 152 (Q): CA 57.487 57.487 57.407 0.080 RESID 152 (Q): CB 28.802 28.802 28.788 0.014 RESID 152 (Q): H 8.149 8.149 7.543 0.606 RESID 153 (A): N 122.168 122.168 120.560 1.608 RESID 153 (A): HA 4.295 4.295 4.272 0.023 RESID 153 (A): CA 53.784 53.784 53.840 -0.056 RESID 153 (A): CB 18.635 18.635 19.456 -0.821 RESID 153 (A): H 7.879 7.879 7.362 0.517 RESID 154 (V): N 115.440 115.440 112.797 2.643 RESID 154 (V): HA 4.172 4.172 4.272 -0.100 RESID 154 (V): CA 63.139 63.139 62.807 0.332 RESID 154 (V): CB 32.383 32.383 32.509 -0.126 RESID 154 (V): H 7.651 7.651 7.394 0.257 RESID 155 (N): N 120.174 120.174 117.796 2.378 RESID 155 (N): HA 4.827 4.827 4.883 -0.056 RESID 155 (N): CA 53.906 53.906 52.463 1.443 RESID 155 (N): CB 39.085 39.085 41.047 -1.962 RESID 155 (N): H 8.178 8.178 7.492 0.686 RESID 156 (S): N 116.109 116.109 114.942 1.167 RESID 156 (S): HA 4.422 4.422 4.079 0.343 RESID 156 (S): CA 59.160 59.160 59.281 -0.121 RESID 156 (S): CB 63.767 63.767 63.112 0.654 RESID 156 (S): H 8.276 8.276 8.722 -0.446 RESID 157 (V): N 121.074 121.074 118.612 2.462 RESID 157 (V): HA 4.185 4.185 3.949 0.236 RESID 157 (V): CA 62.718 62.718 63.178 -0.460 RESID 157 (V): CB 32.638 32.638 32.066 0.572 RESID 157 (V): H 7.964 7.964 7.717 0.247 RESID 158 (Q): N 123.454 123.454 124.411 -0.957 RESID 158 (Q): HA 4.414 4.414 4.065 0.349 RESID 158 (Q): CA 56.029 56.029 58.081 -2.052 RESID 158 (Q): CB 29.540 29.540 28.218 1.322 RESID 158 (Q): H 8.363 8.363 8.714 -0.351 RESID 159 (S): N 117.041 117.041 115.017 2.024 RESID 159 (S): HA 4.524 4.524 4.424 0.100 RESID 159 (S): CA 58.714 58.714 58.002 0.712 RESID 159 (S): CB 63.767 63.767 63.172 0.595 RESID 159 (S): H 8.308 8.308 7.880 0.428 RESID 160 (G): N 110.469 110.469 110.100 0.369 RESID 160 (G): CA 45.520 45.520 44.471 1.049 RESID 160 (G): H 8.375 8.375 7.614 0.761 RESID 161 (N): N 118.524 118.524 117.802 0.722 RESID 161 (N): HA 4.709 4.709 4.545 0.164 RESID 161 (N): CB 39.077 39.077 39.049 0.028 RESID 161 (N): H 8.295 8.295 8.368 -0.073 RESID 162 (L): HA 4.395 4.395 4.321 0.074 RESID 162 (L): CA 55.363 55.363 54.642 0.721 RESID 162 (L): CB 42.458 42.458 42.212 0.246 RESID 162 (L): H 8.192 8.192 8.176 0.016 N HA C CA CB H RESID 44 (S): ----- -0.303 ----- 1.496 -1.891 ----- RESID 45 (K): 1.236 -0.056 ----- 0.379 0.088 -0.273 RESID 46 (K): 2.699 0.254 ----- -0.370 1.148 -0.446 RESID 47 (F): 2.108 0.324 ----- -0.829 1.605 0.333 RESID 48 (K): 4.447 0.132 ----- -0.089 -0.310 0.467 RESID 49 (G): 1.059 ----- ----- 0.905 ----- -0.184 RESID 50 (D): 0.694 -0.069 ----- 0.984 -0.493 -0.071 RESID 51 (S): 0.995 0.112 ----- -1.722 0.415 -0.369 RESID 52 (R): 4.069 0.018 ----- ----- 0.355 0.385 RESID 53 (S): 0.357 -0.012 ----- 1.065 -0.238 0.453 RESID 54 (A): 1.285 -0.081 ----- 0.219 0.254 -0.224 RESID 55 (G): 1.879 ----- ----- 0.850 ----- 0.689 RESID 56 (V): 3.885 -0.292 ----- 2.312 -1.992 0.419 RESID 57 (P): ----- 0.056 ----- 0.961 0.114 ----- RESID 58 (S): -0.898 0.238 ----- -1.470 0.410 -1.104 RESID 59 (R): -0.103 -0.309 ----- 2.080 0.849 -0.135 RESID 60 (V): -0.582 -0.086 ----- -0.243 -1.262 1.499 RESID 61 (I): 3.990 -0.178 ----- -1.119 -2.411 0.770 RESID 62 (H): 3.605 -0.143 ----- ----- 0.736 -0.013 RESID 63 (I): 5.041 0.197 ----- 0.044 -1.032 0.703 RESID 64 (R): 0.665 -0.404 ----- -0.084 0.162 0.241 RESID 65 (K): -1.033 -0.041 ----- -0.445 -1.245 0.084 RESID 66 (L): -5.974 -0.062 ----- -0.926 -0.815 0.186 RESID 67 (P): ----- 0.043 ----- -0.382 ----- ----- RESID 68 (I): 1.047 -0.110 ----- 0.365 -0.742 0.343 RESID 69 (D): -1.433 0.096 ----- -0.911 -0.870 0.037 RESID 70 (V): -2.186 -0.053 ----- 0.191 -1.112 -0.355 RESID 71 (T): -4.145 0.288 ----- -1.683 2.372 -0.156 RESID 72 (E): 1.098 -0.308 ----- 2.322 -0.271 0.847 RESID 73 (G): -3.028 ----- ----- 0.780 ----- 0.960 RESID 74 (E): -0.419 -0.113 ----- 0.528 1.577 0.013 RESID 75 (V): 0.241 -0.226 ----- 1.069 -0.074 0.019 RESID 76 (I): 1.168 -0.306 ----- 2.286 0.113 1.165 RESID 77 (S): -3.319 -0.213 ----- 0.931 -0.104 -0.148 RESID 78 (L): 3.670 -0.306 ----- 0.698 1.038 -0.010 RESID 79 (G): -2.248 ----- ----- 1.525 ----- 0.223 RESID 80 (L): -1.596 -0.277 ----- 1.005 -0.444 -0.066 RESID 81 (P): ----- 0.009 ----- -0.520 -0.108 ----- RESID 82 (F): -4.589 -0.200 ----- 0.377 1.260 -0.112 RESID 83 (G): 1.456 ----- ----- 1.053 ----- 0.107 RESID 84 (K): -1.423 0.154 ----- -1.122 0.920 -0.924 RESID 85 (V): 1.599 0.206 ----- 1.230 -2.786 -0.049 RESID 86 (T): -2.139 -0.303 ----- 1.726 -1.149 0.647 RESID 87 (N): -0.251 -0.284 ----- 0.580 -0.227 -0.002 RESID 88 (L): 0.303 0.150 ----- -0.199 0.284 0.251 RESID 89 (L): 0.935 -0.072 ----- 0.251 -1.002 -0.311 RESID 90 (M): 5.288 -0.037 ----- 0.047 -2.703 1.023 RESID 91 (L): 1.702 0.128 ----- -1.280 0.515 -0.536 RESID 92 (K): 2.465 -0.133 ----- 1.852 0.514 0.464 RESID 93 (G): 0.520 ----- ----- 0.690 ----- 0.547 RESID 94 (K): -2.975 -0.015 ----- -0.278 -0.653 -0.496 RESID 95 (N): -2.711 -0.412 ----- 1.524 -1.194 -0.582 RESID 96 (Q): -4.121 0.218 ----- ----- 1.598 -0.059 RESID 97 (A): -1.726 0.278 ----- 0.228 1.650 0.205 RESID 98 (F): -0.859 0.158 ----- -1.232 -0.720 0.094 RESID 99 (I): 4.080 -0.004 ----- 0.110 0.098 0.197 RESID 100 (E): 5.525 -0.198 ----- -0.182 -0.128 0.207 RESID 101 (M): -1.283 1.231 ----- -2.907 -1.708 0.010 RESID 102 (N): -2.896 -0.385 ----- 1.813 -2.114 0.114 RESID 103 (T): -6.258 0.300 ----- -1.007 0.745 -0.184 RESID 104 (E): -2.732 -0.077 ----- 0.299 -0.146 0.264 RESID 105 (E): 2.243 -0.010 ----- 1.538 0.104 0.035 RESID 106 (A): 1.121 -0.243 ----- 0.525 1.211 0.313 RESID 107 (A): -2.271 -0.023 ----- 0.881 0.762 -0.574 RESID 108 (N): -0.104 -0.045 ----- ----- 1.264 0.457 RESID 109 (T): -0.156 -0.067 ----- 0.857 -0.126 0.699 RESID 110 (M): 0.848 -0.388 ----- 0.086 0.614 0.264 RESID 111 (V): 0.528 -0.202 ----- 1.059 0.446 0.600 RESID 112 (N): 1.173 -0.077 ----- 1.081 -0.212 0.598 RESID 113 (Y): 4.206 -0.220 ----- 1.003 -0.829 0.902 RESID 114 (Y): -1.044 0.606 ----- 0.058 -0.178 -0.030 RESID 115 (T): 0.853 0.171 ----- 1.185 0.686 -0.536 RESID 116 (S): 0.735 -0.065 ----- 1.574 -0.391 -0.332 RESID 117 (V): 5.040 -0.377 ----- 1.029 -1.934 0.388 RESID 118 (T): 2.569 -0.086 ----- 1.278 1.302 -0.210 RESID 119 (P): ----- 0.023 ----- 0.104 -1.649 ----- RESID 120 (V): -0.927 0.102 ----- -0.021 1.156 -0.307 RESID 121 (L): -2.438 -0.102 ----- 0.589 3.118 -0.197 RESID 122 (R): -3.888 -0.018 ----- -0.664 -0.987 -0.074 RESID 123 (G): -0.032 ----- ----- 0.838 ----- -0.172 RESID 124 (Q): 1.668 0.293 ----- -0.107 0.758 -0.032 RESID 125 (P): ----- -0.412 ----- 0.408 -0.475 ----- RESID 126 (I): -1.042 0.203 ----- 0.345 -0.482 -0.638 RESID 127 (Y): -1.721 0.391 ----- -1.927 1.795 -0.447 RESID 128 (I): 2.844 0.015 ----- 0.283 -0.702 -0.121 RESID 129 (Q): ----- -0.064 ----- -0.683 ----- ----- RESID 130 (F): 0.785 -0.105 ----- -0.237 0.024 -0.056 RESID 131 (S): 4.358 -0.111 ----- -2.786 ----- 0.905 RESID 132 (N): -0.993 -0.418 ----- ----- -1.399 0.027 RESID 133 (H): ----- -0.013 ----- ----- -0.927 0.790 RESID 134 (K): 0.015 0.498 ----- -0.091 0.351 1.515 RESID 135 (E): -5.850 0.138 ----- -2.143 2.643 -0.692 RESID 136 (L): -0.627 0.521 ----- -1.679 3.692 0.086 RESID 137 (K): 2.186 0.076 ----- ----- -1.589 1.114 RESID 138 (T): ----- 0.181 ----- -1.213 0.381 0.505 RESID 139 (D): -0.325 -0.289 ----- 0.320 -0.273 -0.113 RESID 140 (S): -0.372 -0.084 ----- 0.512 -0.509 0.624 RESID 141 (S): -1.077 0.116 ----- 1.000 0.215 -0.255 RESID 142 (P): ----- 0.215 ----- 0.816 0.255 ----- RESID 143 (N): -1.134 0.212 ----- -0.737 0.767 0.282 RESID 144 (Q): 1.700 0.292 ----- -0.731 1.379 0.404 RESID 145 (A): 1.314 0.120 ----- 0.747 -0.035 0.280 RESID 146 (R): -0.909 0.024 ----- 0.876 0.657 0.401 RESID 147 (A): 2.371 -0.090 ----- 0.206 0.278 0.268 RESID 148 (Q): -0.456 0.035 ----- -0.017 -0.135 0.311 RESID 149 (A): 1.738 -0.037 ----- 0.227 -0.060 0.675 RESID 150 (A): 0.432 0.194 ----- -0.212 0.320 0.024 RESID 151 (L): 2.191 0.145 ----- 0.390 0.378 0.335 RESID 152 (Q): 2.875 0.103 ----- 0.080 0.014 0.606 RESID 153 (A): 1.608 0.023 ----- -0.056 -0.821 0.517 RESID 154 (V): 2.643 -0.100 ----- 0.332 -0.126 0.257 RESID 155 (N): 2.378 -0.056 ----- 1.443 -1.962 0.686 RESID 156 (S): 1.167 0.343 ----- -0.121 0.654 -0.446 RESID 157 (V): 2.462 0.236 ----- -0.460 0.572 0.247 RESID 158 (Q): -0.957 0.349 ----- -2.052 1.322 -0.351 RESID 159 (S): 2.024 0.100 ----- 0.712 0.595 0.428 RESID 160 (G): 0.369 ----- ----- 1.049 ----- 0.761 RESID 161 (N): 0.722 0.164 ----- ----- 0.028 -0.073 RESID 162 (L): ----- 0.074 ----- 0.721 0.246 0.016 DATA CS_STAT_INFO N RMS: 2.488 ppm Count: 109 Average Difference: -0.384 +/- 2.470 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 128 Average Difference: -0.011 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 111 Average Difference: -0.216 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 1.138 ppm Count: 109 Average Difference: -0.002 +/- 1.144 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 112 Average Difference: -0.157 +/- 0.476 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 43 (D): N 121.087 121.087 120.919 0.168 RESID 43 (D): HA 4.685 4.685 4.656 0.029 RESID 43 (D): CB 41.399 41.399 41.403 -0.004 RESID 43 (D): H 8.570 8.570 8.489 0.081 RESID 44 (S): HA 4.431 4.431 4.333 0.098 RESID 44 (S): CA 59.142 59.142 59.442 -0.300 RESID 44 (S): CB 63.641 63.641 63.388 0.253 RESID 45 (K): N 122.562 122.562 121.653 0.909 RESID 45 (K): HA 4.300 4.300 4.425 -0.125 RESID 45 (K): CA 56.486 56.486 55.811 0.675 RESID 45 (K): CB 33.111 33.111 32.984 0.126 RESID 45 (K): H 8.244 8.244 7.690 0.554 RESID 46 (K): N 121.127 121.127 121.747 -0.620 RESID 46 (K): HA 4.306 4.306 4.160 0.146 RESID 46 (K): CA 56.900 56.900 56.706 0.194 RESID 46 (K): CB 33.124 33.124 31.918 1.206 RESID 46 (K): H 8.047 8.047 8.528 -0.481 RESID 47 (F): N 120.886 120.886 117.363 3.523 RESID 47 (F): HA 4.654 4.654 4.234 0.420 RESID 47 (F): CA 57.787 57.787 59.600 -1.813 RESID 47 (F): CB 39.565 39.565 39.123 0.442 RESID 47 (F): H 8.164 8.164 7.841 0.323 RESID 48 (K): N 123.526 123.526 117.593 5.933 RESID 48 (K): HA 4.342 4.342 4.471 -0.129 RESID 48 (K): CA 56.796 56.796 55.051 1.745 RESID 48 (K): CB 32.662 32.662 34.642 -1.980 RESID 48 (K): H 8.210 8.210 7.286 0.924 RESID 49 (G): N 109.273 109.273 107.507 1.766 RESID 49 (G): CA 45.490 45.490 45.188 0.302 RESID 49 (G): H 7.874 7.874 8.243 -0.369 RESID 50 (D): N 120.470 120.470 121.343 -0.873 RESID 50 (D): HA 4.692 4.692 5.296 -0.604 RESID 50 (D): CA 54.661 54.661 52.239 2.422 RESID 50 (D): CB 41.523 41.523 43.238 -1.715 RESID 50 (D): H 8.232 8.232 8.535 -0.303 RESID 51 (S): N 116.640 116.640 117.175 -0.535 RESID 51 (S): HA 4.469 4.469 4.328 0.141 RESID 51 (S): CA 58.951 58.951 60.900 -1.948 RESID 51 (S): CB 63.803 63.803 63.236 0.567 RESID 51 (S): H 8.352 8.352 9.457 -1.105 RESID 52 (R): N 122.697 122.697 118.721 3.976 RESID 52 (R): HA 4.484 4.484 4.350 0.134 RESID 52 (R): CB 30.781 30.781 29.512 1.269 RESID 52 (R): H 8.365 8.365 8.349 0.016 RESID 53 (S): N 116.356 116.356 112.446 3.910 RESID 53 (S): HA 4.514 4.514 4.510 0.004 RESID 53 (S): CA 58.530 58.530 58.206 0.324 RESID 53 (S): CB 63.965 63.965 64.276 -0.311 RESID 53 (S): H 8.223 8.223 7.647 0.576 RESID 54 (A): N 125.938 125.938 123.222 2.716 RESID 54 (A): HA 4.446 4.446 4.321 0.125 RESID 54 (A): CA 52.866 52.866 53.376 -0.510 RESID 54 (A): CB 19.507 19.507 18.987 0.520 RESID 54 (A): H 8.299 8.299 7.481 0.818 RESID 55 (G): N 107.428 107.428 105.766 1.662 RESID 55 (G): CA 45.222 45.222 44.845 0.377 RESID 55 (G): H 8.288 8.288 8.600 -0.312 RESID 56 (V): N 120.989 120.989 122.730 -1.741 RESID 56 (V): HA 4.325 4.325 4.299 0.026 RESID 56 (V): CA 59.819 59.819 58.746 1.073 RESID 56 (V): CB 32.706 32.706 35.647 -2.941 RESID 56 (V): H 7.907 7.907 7.722 0.185 RESID 57 (P): HA 4.532 4.532 4.397 0.135 RESID 57 (P): CA 64.641 64.641 63.534 1.107 RESID 57 (P): CB 32.303 32.303 32.126 0.177 RESID 58 (S): N 114.115 114.115 114.092 0.023 RESID 58 (S): HA 4.627 4.627 4.388 0.239 RESID 58 (S): CA 55.867 55.867 57.577 -1.710 RESID 58 (S): CB 65.207 65.207 64.884 0.323 RESID 58 (S): H 6.755 6.755 7.682 -0.927 RESID 59 (R): N 119.824 119.824 119.410 0.414 RESID 59 (R): HA 4.302 4.302 4.648 -0.346 RESID 59 (R): CA 57.805 57.805 55.425 2.380 RESID 59 (R): CB 31.074 31.074 29.870 1.204 RESID 59 (R): H 8.697 8.697 8.808 -0.111 RESID 60 (V): N 119.347 119.347 120.185 -0.838 RESID 60 (V): HA 4.869 4.869 4.980 -0.111 RESID 60 (V): CA 61.650 61.650 61.708 -0.058 RESID 60 (V): CB 32.124 32.124 33.733 -1.609 RESID 60 (V): H 8.803 8.803 7.316 1.488 RESID 61 (I): N 129.046 129.046 125.757 3.289 RESID 61 (I): HA 4.588 4.588 4.672 -0.084 RESID 61 (I): CA 59.142 59.142 60.081 -0.939 RESID 61 (I): CB 40.346 40.346 42.637 -2.291 RESID 61 (I): H 9.495 9.495 9.113 0.382 RESID 62 (H): N 128.103 128.103 124.738 3.365 RESID 62 (H): HA 5.024 5.024 5.431 -0.407 RESID 62 (H): CB 34.318 34.318 33.553 0.765 RESID 62 (H): H 9.304 9.304 9.257 0.047 RESID 63 (I): N 127.360 127.360 122.689 4.671 RESID 63 (I): HA 4.783 4.783 4.561 0.222 RESID 63 (I): CA 59.605 59.605 59.560 0.045 RESID 63 (I): CB 40.247 40.247 41.678 -1.431 RESID 63 (I): H 8.587 8.587 8.018 0.569 RESID 64 (R): N 122.183 122.183 122.745 -0.562 RESID 64 (R): HA 4.866 4.866 4.987 -0.121 RESID 64 (R): CA 53.976 53.976 54.198 -0.222 RESID 64 (R): CB 34.097 34.097 34.254 -0.157 RESID 64 (R): H 8.607 8.607 8.595 0.012 RESID 65 (K): N 114.245 114.245 116.933 -2.688 RESID 65 (K): HA 3.837 3.837 3.904 -0.067 RESID 65 (K): CA 56.689 56.689 57.190 -0.501 RESID 65 (K): CB 29.283 29.283 30.418 -1.135 RESID 65 (K): H 8.468 8.468 8.345 0.123 RESID 66 (L): N 115.973 115.973 122.137 -6.164 RESID 66 (L): HA 4.104 4.104 4.169 -0.065 RESID 66 (L): CA 53.570 53.570 54.528 -0.958 RESID 66 (L): CB 41.907 41.907 42.756 -0.849 RESID 66 (L): H 7.784 7.784 7.494 0.290 RESID 67 (P): HA 4.517 4.517 4.631 -0.114 RESID 67 (P): CA 62.355 62.355 62.732 -0.377 RESID 68 (I): N 121.007 121.007 120.690 0.317 RESID 68 (I): HA 3.922 3.922 3.953 -0.031 RESID 68 (I): CA 63.187 63.187 64.093 -0.906 RESID 68 (I): CB 38.439 38.439 38.571 -0.132 RESID 68 (I): H 8.387 8.387 8.010 0.377 RESID 69 (D): N 117.859 117.859 118.934 -1.075 RESID 69 (D): HA 4.578 4.578 4.571 0.007 RESID 69 (D): CA 53.588 53.588 54.853 -1.265 RESID 69 (D): CB 39.613 39.613 40.026 -0.413 RESID 69 (D): H 8.363 8.363 8.466 -0.103 RESID 70 (V): N 117.787 117.787 119.680 -1.893 RESID 70 (V): HA 4.051 4.051 4.022 0.029 RESID 70 (V): CA 62.118 62.118 62.520 -0.402 RESID 70 (V): CB 32.002 32.002 33.365 -1.363 RESID 70 (V): H 7.002 7.002 7.342 -0.340 RESID 71 (T): N 115.673 115.673 118.066 -2.393 RESID 71 (T): HA 4.700 4.700 4.366 0.334 RESID 71 (T): CA 60.279 60.279 61.509 -1.230 RESID 71 (T): CB 72.639 72.639 70.386 2.253 RESID 71 (T): H 8.138 8.138 8.124 0.014 RESID 72 (E): N 121.506 121.506 120.581 0.925 RESID 72 (E): HA 3.951 3.951 4.245 -0.294 RESID 72 (E): CA 61.505 61.505 58.280 3.225 RESID 72 (E): CB 29.110 29.110 28.814 0.296 RESID 72 (E): H 9.653 9.653 8.879 0.774 RESID 73 (G): N 104.499 104.499 108.469 -3.970 RESID 73 (G): CA 47.190 47.190 46.253 0.937 RESID 73 (G): H 8.802 8.802 7.834 0.968 RESID 74 (E): N 121.341 121.341 122.069 -0.728 RESID 74 (E): HA 4.021 4.021 4.125 -0.104 RESID 74 (E): CA 59.269 59.269 58.891 0.378 RESID 74 (E): CB 30.860 30.860 29.485 1.375 RESID 74 (E): H 7.631 7.631 7.593 0.038 RESID 75 (V): N 119.029 119.029 118.465 0.564 RESID 75 (V): HA 3.503 3.503 3.713 -0.210 RESID 75 (V): CA 66.940 66.940 66.096 0.844 RESID 75 (V): CB 31.332 31.332 31.561 -0.229 RESID 75 (V): H 7.454 7.454 7.489 -0.035 RESID 76 (I): N 118.098 118.098 116.620 1.478 RESID 76 (I): HA 3.591 3.591 3.899 -0.308 RESID 76 (I): CA 66.091 66.091 63.764 2.327 RESID 76 (I): CB 38.465 38.465 38.313 0.152 RESID 76 (I): H 8.381 8.381 7.199 1.182 RESID 77 (S): N 113.730 113.730 117.126 -3.396 RESID 77 (S): HA 4.101 4.101 4.345 -0.244 RESID 77 (S): CA 62.431 62.431 61.537 0.894 RESID 77 (S): CB 63.006 63.006 63.156 -0.150 RESID 77 (S): H 7.890 7.890 8.173 -0.283 RESID 78 (L): N 119.724 119.724 116.002 3.722 RESID 78 (L): HA 4.342 4.342 4.627 -0.285 RESID 78 (L): CA 56.973 56.973 56.184 0.789 RESID 78 (L): CB 42.811 42.811 41.609 1.202 RESID 78 (L): H 7.518 7.518 7.527 -0.009 RESID 79 (G): N 102.110 102.110 104.309 -2.199 RESID 79 (G): CA 46.081 46.081 44.875 1.206 RESID 79 (G): H 7.949 7.949 7.725 0.224 RESID 80 (L): N 119.851 119.851 123.760 -3.909 RESID 80 (L): HA 4.661 4.661 4.841 -0.180 RESID 80 (L): CA 57.847 57.847 57.871 -0.024 RESID 80 (L): CB 40.388 40.388 40.624 -0.236 RESID 80 (L): H 7.163 7.163 7.341 -0.178 RESID 81 (P): HA 4.127 4.127 4.160 -0.033 RESID 81 (P): CA 64.817 64.817 64.977 -0.160 RESID 81 (P): CB 30.745 30.745 30.885 -0.140 RESID 82 (F): N 112.312 112.312 116.939 -4.627 RESID 82 (F): HA 4.491 4.491 4.728 -0.237 RESID 82 (F): CA 58.225 58.225 57.916 0.309 RESID 82 (F): CB 40.814 40.814 40.364 0.450 RESID 82 (F): H 7.780 7.780 7.286 0.494 RESID 83 (G): N 106.373 106.373 105.521 0.852 RESID 83 (G): CA 45.626 45.626 44.605 1.021 RESID 83 (G): H 7.619 7.619 7.603 0.016 RESID 84 (K): N 118.665 118.665 120.548 -1.883 RESID 84 (K): HA 4.495 4.495 4.381 0.114 RESID 84 (K): CA 55.108 55.108 55.974 -0.865 RESID 84 (K): CB 34.061 34.061 32.889 1.171 RESID 84 (K): H 7.477 7.477 8.482 -1.005 RESID 85 (V): N 126.117 126.117 127.258 -1.141 RESID 85 (V): HA 4.669 4.669 4.335 0.334 RESID 85 (V): CA 61.950 61.950 62.350 -0.400 RESID 85 (V): CB 32.297 32.297 33.972 -1.675 RESID 85 (V): H 8.229 8.229 8.545 -0.316 RESID 86 (T): N 119.090 119.090 121.780 -2.690 RESID 86 (T): HA 4.322 4.322 4.599 -0.277 RESID 86 (T): CA 62.949 62.949 60.985 1.964 RESID 86 (T): CB 68.640 68.640 69.335 -0.695 RESID 86 (T): H 9.217 9.217 8.900 0.317 RESID 87 (N): N 117.616 117.616 119.879 -2.263 RESID 87 (N): HA 4.837 4.837 5.002 -0.165 RESID 87 (N): CA 52.570 52.570 53.044 -0.474 RESID 87 (N): CB 41.273 41.273 42.000 -0.727 RESID 87 (N): H 7.933 7.933 7.798 0.136 RESID 88 (L): N 121.922 121.922 121.977 -0.055 RESID 88 (L): HA 4.994 4.994 4.970 0.024 RESID 88 (L): CA 54.684 54.684 55.306 -0.622 RESID 88 (L): CB 46.206 46.206 45.541 0.665 RESID 88 (L): H 8.571 8.571 8.416 0.155 RESID 89 (L): N 125.206 125.206 126.443 -1.237 RESID 89 (L): HA 4.831 4.831 4.844 -0.013 RESID 89 (L): CA 54.525 54.525 54.346 0.179 RESID 89 (L): CB 45.934 45.934 46.317 -0.383 RESID 89 (L): H 8.868 8.868 9.223 -0.355 RESID 90 (M): N 126.444 126.444 125.014 1.430 RESID 90 (M): HA 4.774 4.774 4.566 0.208 RESID 90 (M): CA 54.733 54.733 54.920 -0.187 RESID 90 (M): CB 33.348 33.348 33.008 0.340 RESID 90 (M): H 9.340 9.340 8.570 0.770 RESID 91 (L): N 126.055 126.055 127.280 -1.225 RESID 91 (L): HA 4.759 4.759 4.590 0.169 RESID 91 (L): CA 52.898 52.898 53.835 -0.937 RESID 91 (L): CB 40.799 40.799 42.560 -1.761 RESID 91 (L): H 8.395 8.395 8.493 -0.098 RESID 92 (K): N 124.396 124.396 120.347 4.049 RESID 92 (K): HA 4.109 4.109 4.243 -0.134 RESID 92 (K): CA 59.587 59.587 57.419 2.168 RESID 92 (K): CB 32.239 32.239 32.497 -0.258 RESID 92 (K): H 8.366 8.366 7.766 0.600 RESID 93 (G): N 108.853 108.853 109.212 -0.359 RESID 93 (G): CA 45.968 45.968 45.127 0.841 RESID 93 (G): H 8.939 8.939 8.632 0.307 RESID 94 (K): N 115.629 115.629 120.088 -4.459 RESID 94 (K): HA 4.499 4.499 4.614 -0.115 RESID 94 (K): CA 54.376 54.376 54.331 0.045 RESID 94 (K): CB 33.466 33.466 34.690 -1.224 RESID 94 (K): H 7.354 7.354 7.772 -0.418 RESID 95 (N): N 115.799 115.799 121.586 -5.787 RESID 95 (N): HA 4.482 4.482 4.741 -0.259 RESID 95 (N): CA 54.504 54.504 53.286 1.218 RESID 95 (N): CB 37.098 37.098 37.527 -0.429 RESID 95 (N): H 8.106 8.106 8.834 -0.728 RESID 96 (Q): N 113.336 113.336 117.502 -4.166 RESID 96 (Q): HA 5.210 5.210 4.983 0.227 RESID 96 (Q): CB 35.874 35.874 34.184 1.690 RESID 96 (Q): H 7.354 7.354 7.671 -0.317 RESID 97 (A): N 119.398 119.398 120.462 -1.064 RESID 97 (A): HA 4.925 4.925 4.803 0.122 RESID 97 (A): CA 51.566 51.566 50.670 0.896 RESID 97 (A): CB 24.215 24.215 22.661 1.554 RESID 97 (A): H 8.647 8.647 7.955 0.692 RESID 98 (F): N 116.037 116.037 116.801 -0.764 RESID 98 (F): HA 5.837 5.837 5.698 0.139 RESID 98 (F): CA 55.795 55.795 56.629 -0.834 RESID 98 (F): CB 43.495 43.495 43.853 -0.358 RESID 98 (F): H 9.084 9.084 8.985 0.099 RESID 99 (I): N 118.305 118.305 114.164 4.141 RESID 99 (I): HA 4.764 4.764 4.846 -0.082 RESID 99 (I): CA 60.096 60.096 59.948 0.148 RESID 99 (I): CB 42.405 42.405 42.312 0.093 RESID 99 (I): H 9.122 9.122 8.912 0.210 RESID 100 (E): N 127.259 127.259 121.765 5.494 RESID 100 (E): HA 5.036 5.036 5.222 -0.186 RESID 100 (E): CA 54.651 54.651 54.522 0.129 RESID 100 (E): CB 33.823 33.823 33.861 -0.038 RESID 100 (E): H 8.492 8.492 8.071 0.421 RESID 101 (M): N 123.186 123.186 122.265 0.921 RESID 101 (M): HA 5.744 5.744 4.983 0.761 RESID 101 (M): CA 52.032 52.032 53.265 -1.233 RESID 101 (M): CB 32.623 32.623 32.994 -0.371 RESID 101 (M): H 8.879 8.879 8.942 -0.063 RESID 102 (N): N 116.695 116.695 119.803 -3.108 RESID 102 (N): HA 4.392 4.392 4.636 -0.244 RESID 102 (N): CA 56.592 56.592 54.977 1.615 RESID 102 (N): CB 37.748 37.748 39.722 -1.974 RESID 102 (N): H 9.131 9.131 8.624 0.507 RESID 103 (T): N 104.623 104.623 111.481 -6.858 RESID 103 (T): HA 4.817 4.817 4.517 0.300 RESID 103 (T): CA 58.908 58.908 60.425 -1.517 RESID 103 (T): CB 72.994 72.994 72.165 0.829 RESID 103 (T): H 7.326 7.326 7.637 -0.311 RESID 104 (E): N 122.574 122.574 124.748 -2.174 RESID 104 (E): HA 3.933 3.933 4.063 -0.130 RESID 104 (E): CA 60.193 60.193 60.002 0.191 RESID 104 (E): CB 29.434 29.434 29.543 -0.109 RESID 104 (E): H 9.370 9.370 9.114 0.256 RESID 105 (E): N 120.124 120.124 118.112 2.012 RESID 105 (E): HA 4.203 4.203 4.147 0.056 RESID 105 (E): CA 60.277 60.277 58.995 1.282 RESID 105 (E): CB 29.233 29.233 28.991 0.242 RESID 105 (E): H 8.726 8.726 8.702 0.024 RESID 106 (A): N 124.279 124.279 123.280 0.999 RESID 106 (A): HA 4.282 4.282 4.534 -0.252 RESID 106 (A): CA 55.261 55.261 54.863 0.398 RESID 106 (A): CB 19.789 19.789 18.517 1.272 RESID 106 (A): H 8.367 8.367 7.981 0.386 RESID 107 (A): N 118.758 118.758 120.904 -2.146 RESID 107 (A): HA 4.071 4.071 4.124 -0.053 RESID 107 (A): CA 55.747 55.747 54.815 0.932 RESID 107 (A): CB 19.544 19.544 18.776 0.768 RESID 107 (A): H 7.457 7.457 7.764 -0.307 RESID 108 (N): N 116.774 116.774 116.737 0.037 RESID 108 (N): HA 4.725 4.725 4.773 -0.048 RESID 108 (N): CB 39.644 39.644 38.399 1.245 RESID 108 (N): H 8.988 8.988 8.477 0.511 RESID 109 (T): N 116.907 116.907 117.051 -0.144 RESID 109 (T): HA 3.959 3.959 4.058 -0.099 RESID 109 (T): CA 66.836 66.836 66.631 0.205 RESID 109 (T): CB 68.762 68.762 68.757 0.005 RESID 109 (T): H 8.602 8.602 8.159 0.443 RESID 110 (M): N 123.180 123.180 122.366 0.814 RESID 110 (M): HA 2.229 2.229 3.040 -0.811 RESID 110 (M): CA 59.188 59.188 59.431 -0.243 RESID 110 (M): CB 32.869 32.869 32.295 0.574 RESID 110 (M): H 7.807 7.807 7.698 0.109 RESID 111 (V): N 118.497 118.497 118.323 0.174 RESID 111 (V): HA 3.315 3.315 3.523 -0.208 RESID 111 (V): CA 67.388 67.388 66.502 0.886 RESID 111 (V): CB 31.339 31.339 31.060 0.279 RESID 111 (V): H 8.292 8.292 7.744 0.548 RESID 112 (N): N 118.524 118.524 118.504 0.020 RESID 112 (N): HA 4.395 4.395 4.421 -0.026 RESID 112 (N): CA 56.745 56.745 55.826 0.919 RESID 112 (N): CB 38.347 38.347 38.602 -0.255 RESID 112 (N): H 8.346 8.346 7.858 0.488 RESID 113 (Y): N 123.463 123.463 120.011 3.452 RESID 113 (Y): HA 4.102 4.102 4.236 -0.134 RESID 113 (Y): CA 62.422 62.422 61.059 1.363 RESID 113 (Y): CB 38.682 38.682 38.939 -0.257 RESID 113 (Y): H 8.316 8.316 7.513 0.803 RESID 114 (Y): N 116.024 116.024 116.408 -0.384 RESID 114 (Y): HA 5.264 5.264 4.249 1.015 RESID 114 (Y): CA 59.510 59.510 59.250 0.260 RESID 114 (Y): CB 37.319 37.319 37.361 -0.042 RESID 114 (Y): H 7.899 7.899 8.008 -0.109 RESID 115 (T): N 113.313 113.313 112.350 0.963 RESID 115 (T): HA 4.379 4.379 4.211 0.168 RESID 115 (T): CA 65.104 65.104 64.139 0.964 RESID 115 (T): CB 69.450 69.450 68.932 0.518 RESID 115 (T): H 7.654 7.654 8.112 -0.458 RESID 116 (S): N 116.083 116.083 115.412 0.671 RESID 116 (S): HA 4.577 4.577 4.624 -0.047 RESID 116 (S): CA 59.658 59.658 58.110 1.548 RESID 116 (S): CB 64.422 64.422 64.686 -0.264 RESID 116 (S): H 7.377 7.377 7.674 -0.297 RESID 117 (V): N 123.276 123.276 117.690 5.586 RESID 117 (V): HA 4.154 4.154 4.378 -0.224 RESID 117 (V): CA 61.222 61.222 59.432 1.790 RESID 117 (V): CB 33.310 33.310 35.237 -1.927 RESID 117 (V): H 7.710 7.710 7.059 0.651 RESID 118 (T): N 121.250 121.250 117.693 3.557 RESID 118 (T): HA 4.572 4.572 4.639 -0.067 RESID 118 (T): CA 60.999 60.999 58.663 2.336 RESID 118 (T): CB 70.259 70.259 70.043 0.216 RESID 118 (T): H 8.060 8.060 8.068 -0.008 RESID 119 (P): HA 4.550 4.550 4.456 0.094 RESID 119 (P): CA 62.447 62.447 62.274 0.173 RESID 119 (P): CB 30.587 30.587 31.929 -1.342 RESID 120 (V): N 117.709 117.709 121.443 -3.734 RESID 120 (V): HA 4.792 4.792 4.282 0.510 RESID 120 (V): CA 59.893 59.893 61.367 -1.474 RESID 120 (V): CB 36.046 36.046 33.823 2.223 RESID 120 (V): H 7.678 7.678 8.201 -0.523 RESID 121 (L): N 123.961 123.961 128.212 -4.251 RESID 121 (L): HA 4.614 4.614 4.808 -0.194 RESID 121 (L): CA 54.193 54.193 53.527 0.666 RESID 121 (L): CB 46.727 46.727 42.874 3.853 RESID 121 (L): H 8.483 8.483 8.673 -0.190 RESID 122 (R): N 121.964 121.964 127.610 -5.646 RESID 122 (R): HA 3.911 3.911 3.899 0.012 RESID 122 (R): CA 56.814 56.814 57.956 -1.142 RESID 122 (R): CB 27.992 27.992 29.623 -1.631 RESID 122 (R): H 9.418 9.418 9.872 -0.454 RESID 123 (G): N 102.866 102.866 102.734 0.132 RESID 123 (G): CA 45.564 45.564 44.633 0.931 RESID 123 (G): H 8.303 8.303 8.367 -0.064 RESID 124 (Q): N 122.073 122.073 121.355 0.718 RESID 124 (Q): HA 4.998 4.998 4.702 0.296 RESID 124 (Q): CA 52.147 52.147 52.436 -0.289 RESID 124 (Q): CB 30.878 30.878 29.583 1.295 RESID 124 (Q): H 8.005 8.005 8.200 -0.195 RESID 125 (P): HA 4.862 4.862 5.235 -0.373 RESID 125 (P): CA 62.867 62.867 62.689 0.178 RESID 125 (P): CB 32.185 32.185 32.497 -0.312 RESID 126 (I): N 116.469 116.469 117.220 -0.751 RESID 126 (I): HA 4.572 4.572 4.357 0.215 RESID 126 (I): CA 59.106 59.106 58.830 0.276 RESID 126 (I): CB 39.955 39.955 41.146 -1.191 RESID 126 (I): H 7.609 7.609 8.026 -0.417 RESID 127 (Y): N 117.550 117.550 119.184 -1.634 RESID 127 (Y): HA 4.856 4.856 4.461 0.395 RESID 127 (Y): CA 56.912 56.912 58.599 -1.687 RESID 127 (Y): CB 41.047 41.047 39.290 1.757 RESID 127 (Y): H 7.580 7.580 8.070 -0.490 RESID 128 (I): N 122.996 122.996 120.224 2.772 RESID 128 (I): HA 4.807 4.807 4.758 0.049 RESID 128 (I): CA 59.873 59.873 59.758 0.115 RESID 128 (I): CB 40.955 40.955 41.334 -0.379 RESID 128 (I): H 8.358 8.358 8.509 -0.151 RESID 129 (Q): HA 4.633 4.633 4.721 -0.088 RESID 129 (Q): CA 54.028 54.028 53.933 0.095 RESID 130 (F): N 119.970 119.970 119.689 0.281 RESID 130 (F): HA 4.729 4.729 4.701 0.028 RESID 130 (F): CA 60.078 60.078 59.734 0.344 RESID 130 (F): CB 39.959 39.959 39.563 0.396 RESID 130 (F): H 8.854 8.854 8.620 0.234 RESID 131 (S): N 116.736 116.736 116.227 0.509 RESID 131 (S): HA 4.665 4.665 4.797 -0.132 RESID 131 (S): CA 55.140 55.140 56.609 -1.469 RESID 131 (S): H 9.125 9.125 8.341 0.784 RESID 132 (N): N 123.064 123.064 121.696 1.368 RESID 132 (N): HA 4.565 4.565 4.669 -0.104 RESID 132 (N): CB 38.317 38.317 38.906 -0.589 RESID 132 (N): H 8.756 8.756 8.735 0.021 RESID 133 (H): HA 4.416 4.416 4.569 -0.153 RESID 133 (H): CB 29.742 29.742 30.827 -1.085 RESID 133 (H): H 8.692 8.692 7.743 0.949 RESID 134 (K): N 121.215 121.215 121.471 -0.256 RESID 134 (K): HA 4.469 4.469 4.305 0.164 RESID 134 (K): CA 56.623 56.623 57.286 -0.663 RESID 134 (K): CB 33.037 33.037 32.935 0.102 RESID 134 (K): H 8.768 8.768 8.711 0.057 RESID 135 (E): N 114.817 114.817 113.517 1.300 RESID 135 (E): HA 4.308 4.308 4.777 -0.469 RESID 135 (E): CA 54.859 54.859 55.208 -0.349 RESID 135 (E): CB 32.466 32.466 32.062 0.404 RESID 135 (E): H 7.691 7.691 7.583 0.108 RESID 136 (L): N 122.603 122.603 121.530 1.073 RESID 136 (L): HA 4.625 4.625 4.326 0.299 RESID 136 (L): CA 53.906 53.906 55.337 -1.431 RESID 136 (L): CB 43.531 43.531 42.413 1.118 RESID 136 (L): H 8.687 8.687 8.785 -0.098 RESID 137 (K): N 126.409 126.409 123.601 2.808 RESID 137 (K): HA 4.553 4.553 4.631 -0.078 RESID 137 (K): CB 33.109 33.109 34.632 -1.523 RESID 137 (K): H 9.159 9.159 7.975 1.184 RESID 138 (T): HA 4.788 4.788 4.540 0.248 RESID 138 (T): CA 60.386 60.386 62.095 -1.709 RESID 138 (T): CB 70.443 70.443 69.751 0.692 RESID 138 (T): H 8.675 8.675 8.318 0.357 RESID 139 (D): N 122.044 122.044 122.822 -0.778 RESID 139 (D): HA 4.670 4.670 4.755 -0.085 RESID 139 (D): CA 54.715 54.715 53.897 0.818 RESID 139 (D): CB 41.346 41.346 42.563 -1.217 RESID 139 (D): H 8.405 8.405 7.998 0.407 RESID 140 (S): N 114.360 114.360 116.959 -2.599 RESID 140 (S): HA 4.489 4.489 4.160 0.329 RESID 140 (S): CA 58.300 58.300 59.925 -1.625 RESID 140 (S): CB 63.512 63.512 62.808 0.704 RESID 140 (S): H 8.279 8.279 8.590 -0.311 RESID 141 (S): N 115.696 115.696 117.046 -1.350 RESID 141 (S): HA 4.500 4.500 4.719 -0.219 RESID 141 (S): CA 58.710 58.710 55.662 3.048 RESID 141 (S): CB 63.828 63.828 64.273 -0.445 RESID 141 (S): H 8.106 8.106 7.816 0.290 RESID 142 (P): HA 4.543 4.543 4.720 -0.177 RESID 142 (P): CA 64.847 64.847 63.470 1.377 RESID 142 (P): CB 32.064 32.064 32.206 -0.142 RESID 143 (N): N 116.422 116.422 119.335 -2.913 RESID 143 (N): HA 4.681 4.681 4.579 0.102 RESID 143 (N): CA 54.616 54.616 54.984 -0.368 RESID 143 (N): CB 38.645 38.645 37.809 0.836 RESID 143 (N): H 8.381 8.381 8.169 0.212 RESID 144 (Q): N 121.280 121.280 119.573 1.707 RESID 144 (Q): HA 4.402 4.402 4.242 0.160 RESID 144 (Q): CA 57.559 57.559 57.880 -0.321 RESID 144 (Q): CB 28.900 28.900 27.589 1.311 RESID 144 (Q): H 8.129 8.129 7.682 0.447 RESID 145 (A): N 123.393 123.393 123.283 0.110 RESID 145 (A): HA 4.277 4.277 4.142 0.135 RESID 145 (A): CA 55.183 55.183 54.708 0.475 RESID 145 (A): CB 18.350 18.350 18.447 -0.097 RESID 145 (A): H 8.333 8.333 7.662 0.671 RESID 146 (R): N 118.694 118.694 118.113 0.581 RESID 146 (R): HA 4.246 4.246 4.361 -0.115 RESID 146 (R): CA 58.458 58.458 57.145 1.313 RESID 146 (R): CB 30.577 30.577 30.525 0.052 RESID 146 (R): H 8.039 8.039 7.672 0.367 RESID 147 (A): N 123.975 123.975 122.298 1.677 RESID 147 (A): HA 4.115 4.115 4.165 -0.050 RESID 147 (A): CA 55.076 55.076 54.920 0.156 RESID 147 (A): CB 18.646 18.646 18.315 0.331 RESID 147 (A): H 7.927 7.927 7.571 0.356 RESID 148 (Q): N 117.223 117.223 118.800 -1.577 RESID 148 (Q): HA 4.150 4.150 4.048 0.102 RESID 148 (Q): CA 58.152 58.152 58.145 0.007 RESID 148 (Q): CB 28.690 28.690 28.270 0.420 RESID 148 (Q): H 8.468 8.468 8.250 0.218 RESID 149 (A): N 122.546 122.546 120.800 1.746 RESID 149 (A): HA 4.261 4.261 4.164 0.097 RESID 149 (A): CA 54.230 54.230 54.246 -0.016 RESID 149 (A): CB 18.509 18.509 18.177 0.332 RESID 149 (A): H 8.126 8.126 7.733 0.393 RESID 150 (A): N 122.015 122.015 120.471 1.544 RESID 150 (A): HA 4.273 4.273 4.191 0.082 RESID 150 (A): CA 54.206 54.206 54.257 -0.051 RESID 150 (A): CB 18.731 18.731 18.582 0.149 RESID 150 (A): H 7.871 7.871 7.539 0.332 RESID 151 (L): N 119.651 119.651 118.882 0.769 RESID 151 (L): HA 4.164 4.164 4.002 0.162 RESID 151 (L): CA 57.144 57.144 57.345 -0.201 RESID 151 (L): CB 42.148 42.148 41.932 0.216 RESID 151 (L): H 8.117 8.117 7.638 0.479 RESID 152 (Q): N 118.911 118.911 116.368 2.543 RESID 152 (Q): HA 4.237 4.237 4.114 0.123 RESID 152 (Q): CA 57.487 57.487 57.597 -0.110 RESID 152 (Q): CB 28.802 28.802 28.644 0.158 RESID 152 (Q): H 8.149 8.149 7.695 0.454 RESID 153 (A): N 122.168 122.168 120.660 1.508 RESID 153 (A): HA 4.295 4.295 4.292 0.003 RESID 153 (A): CA 53.784 53.784 53.631 0.153 RESID 153 (A): CB 18.635 18.635 19.379 -0.744 RESID 153 (A): H 7.879 7.879 7.482 0.397 RESID 154 (V): N 115.440 115.440 112.733 2.707 RESID 154 (V): HA 4.172 4.172 4.357 -0.185 RESID 154 (V): CA 63.139 63.139 62.347 0.792 RESID 154 (V): CB 32.383 32.383 32.876 -0.492 RESID 154 (V): H 7.651 7.651 7.294 0.357 RESID 155 (N): N 120.174 120.174 116.843 3.331 RESID 155 (N): HA 4.827 4.827 4.955 -0.128 RESID 155 (N): CA 53.906 53.906 52.691 1.215 RESID 155 (N): CB 39.085 39.085 42.067 -2.982 RESID 155 (N): H 8.178 8.178 7.449 0.729 RESID 156 (S): N 116.109 116.109 113.436 2.673 RESID 156 (S): HA 4.422 4.422 4.052 0.370 RESID 156 (S): CA 59.160 59.160 58.809 0.351 RESID 156 (S): CB 63.767 63.767 62.979 0.788 RESID 156 (S): H 8.276 8.276 8.686 -0.410 RESID 157 (V): N 121.074 121.074 118.842 2.232 RESID 157 (V): HA 4.185 4.185 3.930 0.255 RESID 157 (V): CA 62.718 62.718 63.212 -0.494 RESID 157 (V): CB 32.638 32.638 32.257 0.381 RESID 157 (V): H 7.964 7.964 7.634 0.330 RESID 158 (Q): N 123.454 123.454 124.883 -1.429 RESID 158 (Q): HA 4.414 4.414 4.189 0.225 RESID 158 (Q): CA 56.029 56.029 56.143 -0.114 RESID 158 (Q): CB 29.540 29.540 28.795 0.745 RESID 158 (Q): H 8.363 8.363 8.426 -0.063 RESID 159 (S): N 117.041 117.041 115.774 1.267 RESID 159 (S): HA 4.524 4.524 4.149 0.375 RESID 159 (S): CA 58.714 58.714 57.910 0.804 RESID 159 (S): CB 63.767 63.767 63.344 0.423 RESID 159 (S): H 8.308 8.308 7.788 0.520 RESID 160 (G): N 110.469 110.469 109.424 1.045 RESID 160 (G): CA 45.520 45.520 44.563 0.957 RESID 160 (G): H 8.375 8.375 8.457 -0.082 RESID 161 (N): N 118.524 118.524 118.219 0.305 RESID 161 (N): HA 4.709 4.709 4.761 -0.052 RESID 161 (N): CB 39.077 39.077 38.820 0.257 RESID 161 (N): H 8.295 8.295 8.175 0.120 RESID 162 (L): HA 4.395 4.395 4.447 -0.052 RESID 162 (L): CA 55.363 55.363 55.363 0.000 RESID 162 (L): CB 42.458 42.458 42.466 -0.008 RESID 162 (L): H 8.192 8.192 8.333 -0.141 N HA C CA CB H RESID 44 (S): ----- 0.098 ----- -0.300 0.253 ----- RESID 45 (K): 0.909 -0.125 ----- 0.675 0.126 0.554 RESID 46 (K): -0.620 0.146 ----- 0.194 1.206 -0.481 RESID 47 (F): 3.523 0.420 ----- -1.813 0.442 0.323 RESID 48 (K): 5.933 -0.129 ----- 1.745 -1.980 0.924 RESID 49 (G): 1.766 ----- ----- 0.302 ----- -0.369 RESID 50 (D): -0.873 -0.604 ----- 2.422 -1.715 -0.303 RESID 51 (S): -0.535 0.141 ----- -1.948 0.567 -1.105 RESID 52 (R): 3.976 0.134 ----- ----- 1.269 0.016 RESID 53 (S): 3.910 0.004 ----- 0.324 -0.311 0.576 RESID 54 (A): 2.716 0.125 ----- -0.510 0.520 0.818 RESID 55 (G): 1.662 ----- ----- 0.377 ----- -0.312 RESID 56 (V): -1.741 0.026 ----- 1.073 -2.941 0.185 RESID 57 (P): ----- 0.135 ----- 1.107 0.177 ----- RESID 58 (S): 0.023 0.239 ----- -1.710 0.323 -0.927 RESID 59 (R): 0.414 -0.346 ----- 2.380 1.204 -0.111 RESID 60 (V): -0.838 -0.111 ----- -0.058 -1.609 1.488 RESID 61 (I): 3.289 -0.084 ----- -0.939 -2.291 0.382 RESID 62 (H): 3.365 -0.407 ----- ----- 0.765 0.047 RESID 63 (I): 4.671 0.222 ----- 0.045 -1.431 0.569 RESID 64 (R): -0.562 -0.121 ----- -0.222 -0.157 0.012 RESID 65 (K): -2.688 -0.067 ----- -0.501 -1.135 0.123 RESID 66 (L): -6.164 -0.065 ----- -0.958 -0.849 0.290 RESID 67 (P): ----- -0.114 ----- -0.377 ----- ----- RESID 68 (I): 0.317 -0.031 ----- -0.906 -0.132 0.377 RESID 69 (D): -1.075 0.007 ----- -1.265 -0.413 -0.103 RESID 70 (V): -1.893 0.029 ----- -0.402 -1.363 -0.340 RESID 71 (T): -2.393 0.334 ----- -1.230 2.253 0.014 RESID 72 (E): 0.925 -0.294 ----- 3.225 0.296 0.774 RESID 73 (G): -3.970 ----- ----- 0.937 ----- 0.968 RESID 74 (E): -0.728 -0.104 ----- 0.378 1.375 0.038 RESID 75 (V): 0.564 -0.210 ----- 0.844 -0.229 -0.035 RESID 76 (I): 1.478 -0.308 ----- 2.327 0.152 1.182 RESID 77 (S): -3.396 -0.244 ----- 0.894 -0.150 -0.283 RESID 78 (L): 3.722 -0.285 ----- 0.789 1.202 -0.009 RESID 79 (G): -2.199 ----- ----- 1.206 ----- 0.224 RESID 80 (L): -3.909 -0.180 ----- -0.024 -0.236 -0.178 RESID 81 (P): ----- -0.033 ----- -0.160 -0.140 ----- RESID 82 (F): -4.627 -0.237 ----- 0.309 0.450 0.494 RESID 83 (G): 0.852 ----- ----- 1.021 ----- 0.016 RESID 84 (K): -1.883 0.114 ----- -0.865 1.171 -1.005 RESID 85 (V): -1.141 0.334 ----- -0.400 -1.675 -0.316 RESID 86 (T): -2.690 -0.277 ----- 1.964 -0.695 0.317 RESID 87 (N): -2.263 -0.165 ----- -0.474 -0.727 0.136 RESID 88 (L): -0.055 0.024 ----- -0.622 0.665 0.155 RESID 89 (L): -1.237 -0.013 ----- 0.179 -0.383 -0.355 RESID 90 (M): 1.430 0.208 ----- -0.187 0.340 0.770 RESID 91 (L): -1.225 0.169 ----- -0.937 -1.761 -0.098 RESID 92 (K): 4.049 -0.134 ----- 2.168 -0.258 0.600 RESID 93 (G): -0.359 ----- ----- 0.841 ----- 0.307 RESID 94 (K): -4.459 -0.115 ----- 0.045 -1.224 -0.418 RESID 95 (N): -5.787 -0.259 ----- 1.218 -0.429 -0.728 RESID 96 (Q): -4.166 0.227 ----- ----- 1.690 -0.317 RESID 97 (A): -1.064 0.122 ----- 0.896 1.554 0.692 RESID 98 (F): -0.764 0.139 ----- -0.834 -0.358 0.099 RESID 99 (I): 4.141 -0.082 ----- 0.148 0.093 0.210 RESID 100 (E): 5.494 -0.186 ----- 0.129 -0.038 0.421 RESID 101 (M): 0.921 0.761 ----- -1.233 -0.371 -0.063 RESID 102 (N): -3.108 -0.244 ----- 1.615 -1.974 0.507 RESID 103 (T): -6.858 0.300 ----- -1.517 0.829 -0.311 RESID 104 (E): -2.174 -0.130 ----- 0.191 -0.109 0.256 RESID 105 (E): 2.012 0.056 ----- 1.282 0.242 0.024 RESID 106 (A): 0.999 -0.252 ----- 0.398 1.272 0.386 RESID 107 (A): -2.146 -0.053 ----- 0.932 0.768 -0.307 RESID 108 (N): 0.037 -0.048 ----- ----- 1.245 0.511 RESID 109 (T): -0.144 -0.099 ----- 0.205 0.005 0.443 RESID 110 (M): 0.814 -0.811 ----- -0.243 0.574 0.109 RESID 111 (V): 0.174 -0.208 ----- 0.886 0.279 0.548 RESID 112 (N): 0.020 -0.026 ----- 0.919 -0.255 0.488 RESID 113 (Y): 3.452 -0.134 ----- 1.363 -0.257 0.803 RESID 114 (Y): -0.384 1.015 ----- 0.260 -0.042 -0.109 RESID 115 (T): 0.963 0.168 ----- 0.964 0.518 -0.458 RESID 116 (S): 0.671 -0.047 ----- 1.548 -0.264 -0.297 RESID 117 (V): 5.586 -0.224 ----- 1.790 -1.927 0.651 RESID 118 (T): 3.557 -0.067 ----- 2.336 0.216 -0.008 RESID 119 (P): ----- 0.094 ----- 0.173 -1.342 ----- RESID 120 (V): -3.734 0.510 ----- -1.474 2.223 -0.523 RESID 121 (L): -4.251 -0.194 ----- 0.666 3.853 -0.190 RESID 122 (R): -5.646 0.012 ----- -1.142 -1.631 -0.454 RESID 123 (G): 0.132 ----- ----- 0.931 ----- -0.064 RESID 124 (Q): 0.718 0.296 ----- -0.289 1.295 -0.195 RESID 125 (P): ----- -0.373 ----- 0.178 -0.312 ----- RESID 126 (I): -0.751 0.215 ----- 0.276 -1.191 -0.417 RESID 127 (Y): -1.634 0.395 ----- -1.687 1.757 -0.490 RESID 128 (I): 2.772 0.049 ----- 0.115 -0.379 -0.151 RESID 129 (Q): ----- -0.088 ----- 0.095 ----- ----- RESID 130 (F): 0.281 0.028 ----- 0.344 0.396 0.234 RESID 131 (S): 0.509 -0.132 ----- -1.469 ----- 0.784 RESID 132 (N): 1.368 -0.104 ----- ----- -0.589 0.021 RESID 133 (H): ----- -0.153 ----- ----- -1.085 0.949 RESID 134 (K): -0.256 0.164 ----- -0.663 0.102 0.057 RESID 135 (E): 1.300 -0.469 ----- -0.349 0.404 0.108 RESID 136 (L): 1.073 0.299 ----- -1.431 1.118 -0.098 RESID 137 (K): 2.808 -0.078 ----- ----- -1.523 1.184 RESID 138 (T): ----- 0.248 ----- -1.709 0.692 0.357 RESID 139 (D): -0.778 -0.085 ----- 0.818 -1.217 0.407 RESID 140 (S): -2.599 0.329 ----- -1.625 0.704 -0.311 RESID 141 (S): -1.350 -0.219 ----- 3.048 -0.445 0.290 RESID 142 (P): ----- -0.177 ----- 1.377 -0.142 ----- RESID 143 (N): -2.913 0.102 ----- -0.368 0.836 0.212 RESID 144 (Q): 1.707 0.160 ----- -0.321 1.311 0.447 RESID 145 (A): 0.110 0.135 ----- 0.475 -0.097 0.671 RESID 146 (R): 0.581 -0.115 ----- 1.313 0.052 0.367 RESID 147 (A): 1.677 -0.050 ----- 0.156 0.331 0.356 RESID 148 (Q): -1.577 0.102 ----- 0.007 0.420 0.218 RESID 149 (A): 1.746 0.097 ----- -0.016 0.332 0.393 RESID 150 (A): 1.544 0.082 ----- -0.051 0.149 0.332 RESID 151 (L): 0.769 0.162 ----- -0.201 0.216 0.479 RESID 152 (Q): 2.543 0.123 ----- -0.110 0.158 0.454 RESID 153 (A): 1.508 0.003 ----- 0.153 -0.744 0.397 RESID 154 (V): 2.707 -0.185 ----- 0.792 -0.492 0.357 RESID 155 (N): 3.331 -0.128 ----- 1.215 -2.982 0.729 RESID 156 (S): 2.673 0.370 ----- 0.351 0.788 -0.410 RESID 157 (V): 2.232 0.255 ----- -0.494 0.381 0.330 RESID 158 (Q): -1.429 0.225 ----- -0.114 0.745 -0.063 RESID 159 (S): 1.267 0.375 ----- 0.804 0.423 0.520 RESID 160 (G): 1.045 ----- ----- 0.957 ----- -0.082 RESID 161 (N): 0.305 -0.052 ----- ----- 0.257 0.120 RESID 162 (L): ----- -0.052 ----- 0.000 -0.008 -0.141 DATA CS_STAT_INFO N RMS: 2.603 ppm Count: 109 Average Difference: -0.075 +/- 2.614 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 128 Average Difference: -0.024 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 111 Average Difference: -0.225 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 1.079 ppm Count: 109 Average Difference: 0.009 +/- 1.084 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 112 Average Difference: -0.150 +/- 0.459 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 43 (D): N 121.087 121.087 120.575 0.512 RESID 43 (D): HA 4.685 4.685 4.496 0.189 RESID 43 (D): CB 41.399 41.399 40.258 1.141 RESID 43 (D): H 8.570 8.570 8.377 0.193 RESID 44 (S): HA 4.431 4.431 4.221 0.210 RESID 44 (S): CA 59.142 59.142 58.971 0.171 RESID 44 (S): CB 63.641 63.641 63.029 0.612 RESID 45 (K): N 122.562 122.562 120.373 2.189 RESID 45 (K): HA 4.300 4.300 4.373 -0.073 RESID 45 (K): CA 56.486 56.486 56.295 0.190 RESID 45 (K): CB 33.111 33.111 32.988 0.123 RESID 45 (K): H 8.244 8.244 7.810 0.434 RESID 46 (K): N 121.127 121.127 118.657 2.470 RESID 46 (K): HA 4.306 4.306 4.259 0.047 RESID 46 (K): CA 56.900 56.900 57.111 -0.211 RESID 46 (K): CB 33.124 33.124 31.788 1.336 RESID 46 (K): H 8.047 8.047 8.568 -0.521 RESID 47 (F): N 120.886 120.886 118.766 2.120 RESID 47 (F): HA 4.654 4.654 4.522 0.132 RESID 47 (F): CA 57.787 57.787 56.929 0.858 RESID 47 (F): CB 39.565 39.565 40.034 -0.469 RESID 47 (F): H 8.164 8.164 7.962 0.202 RESID 48 (K): N 123.526 123.526 121.232 2.294 RESID 48 (K): HA 4.342 4.342 4.064 0.278 RESID 48 (K): CA 56.796 56.796 55.365 1.431 RESID 48 (K): CB 32.662 32.662 33.323 -0.661 RESID 48 (K): H 8.210 8.210 8.506 -0.296 RESID 49 (G): N 109.273 109.273 107.406 1.867 RESID 49 (G): CA 45.490 45.490 44.723 0.767 RESID 49 (G): H 7.874 7.874 7.648 0.226 RESID 50 (D): N 120.470 120.470 119.792 0.678 RESID 50 (D): HA 4.692 4.692 4.997 -0.305 RESID 50 (D): CA 54.661 54.661 52.636 2.025 RESID 50 (D): CB 41.523 41.523 44.733 -3.211 RESID 50 (D): H 8.232 8.232 8.186 0.046 RESID 51 (S): N 116.640 116.640 116.603 0.037 RESID 51 (S): HA 4.469 4.469 4.499 -0.030 RESID 51 (S): CA 58.951 58.951 61.648 -2.697 RESID 51 (S): CB 63.803 63.803 63.466 0.337 RESID 51 (S): H 8.352 8.352 9.192 -0.840 RESID 52 (R): N 122.697 122.697 119.352 3.345 RESID 52 (R): HA 4.484 4.484 4.495 -0.011 RESID 52 (R): CB 30.781 30.781 30.183 0.598 RESID 52 (R): H 8.365 8.365 8.353 0.012 RESID 53 (S): N 116.356 116.356 115.099 1.257 RESID 53 (S): HA 4.514 4.514 4.526 -0.012 RESID 53 (S): CA 58.530 58.530 57.302 1.228 RESID 53 (S): CB 63.965 63.965 64.415 -0.450 RESID 53 (S): H 8.223 8.223 7.777 0.446 RESID 54 (A): N 125.938 125.938 126.155 -0.217 RESID 54 (A): HA 4.446 4.446 4.587 -0.141 RESID 54 (A): CA 52.866 52.866 52.015 0.851 RESID 54 (A): CB 19.507 19.507 19.187 0.320 RESID 54 (A): H 8.299 8.299 8.352 -0.053 RESID 55 (G): N 107.428 107.428 111.006 -3.578 RESID 55 (G): CA 45.222 45.222 45.191 0.031 RESID 55 (G): H 8.288 8.288 8.693 -0.405 RESID 56 (V): N 120.989 120.989 117.754 3.235 RESID 56 (V): HA 4.325 4.325 4.377 -0.052 RESID 56 (V): CA 59.819 59.819 57.840 1.978 RESID 56 (V): CB 32.706 32.706 34.255 -1.550 RESID 56 (V): H 7.907 7.907 7.387 0.520 RESID 57 (P): HA 4.532 4.532 4.601 -0.069 RESID 57 (P): CA 64.641 64.641 63.898 0.743 RESID 57 (P): CB 32.303 32.303 32.312 -0.009 RESID 58 (S): N 114.115 114.115 115.299 -1.184 RESID 58 (S): HA 4.627 4.627 4.338 0.289 RESID 58 (S): CA 55.867 55.867 59.292 -3.425 RESID 58 (S): CB 65.207 65.207 63.904 1.302 RESID 58 (S): H 6.755 6.755 7.375 -0.620 RESID 59 (R): N 119.824 119.824 121.550 -1.726 RESID 59 (R): HA 4.302 4.302 4.553 -0.251 RESID 59 (R): CA 57.805 57.805 56.154 1.651 RESID 59 (R): CB 31.074 31.074 30.319 0.755 RESID 59 (R): H 8.697 8.697 8.851 -0.154 RESID 60 (V): N 119.347 119.347 118.879 0.468 RESID 60 (V): HA 4.869 4.869 5.182 -0.313 RESID 60 (V): CA 61.650 61.650 61.419 0.231 RESID 60 (V): CB 32.124 32.124 33.738 -1.614 RESID 60 (V): H 8.803 8.803 7.504 1.299 RESID 61 (I): N 129.046 129.046 125.833 3.213 RESID 61 (I): HA 4.588 4.588 4.587 0.001 RESID 61 (I): CA 59.142 59.142 60.428 -1.286 RESID 61 (I): CB 40.346 40.346 42.980 -2.634 RESID 61 (I): H 9.495 9.495 9.104 0.391 RESID 62 (H): N 128.103 128.103 124.612 3.491 RESID 62 (H): HA 5.024 5.024 5.272 -0.248 RESID 62 (H): CB 34.318 34.318 33.318 1.000 RESID 62 (H): H 9.304 9.304 9.176 0.128 RESID 63 (I): N 127.360 127.360 122.703 4.657 RESID 63 (I): HA 4.783 4.783 4.623 0.160 RESID 63 (I): CA 59.605 59.605 59.562 0.043 RESID 63 (I): CB 40.247 40.247 41.538 -1.291 RESID 63 (I): H 8.587 8.587 8.085 0.502 RESID 64 (R): N 122.183 122.183 121.760 0.423 RESID 64 (R): HA 4.866 4.866 5.224 -0.358 RESID 64 (R): CA 53.976 53.976 54.189 -0.213 RESID 64 (R): CB 34.097 34.097 34.084 0.013 RESID 64 (R): H 8.607 8.607 8.435 0.172 RESID 65 (K): N 114.245 114.245 115.206 -0.961 RESID 65 (K): HA 3.837 3.837 3.875 -0.038 RESID 65 (K): CA 56.689 56.689 57.041 -0.353 RESID 65 (K): CB 29.283 29.283 30.244 -0.961 RESID 65 (K): H 8.468 8.468 8.414 0.054 RESID 66 (L): N 115.973 115.973 122.025 -6.052 RESID 66 (L): HA 4.104 4.104 4.151 -0.047 RESID 66 (L): CA 53.570 53.570 54.513 -0.943 RESID 66 (L): CB 41.907 41.907 42.731 -0.824 RESID 66 (L): H 7.784 7.784 7.394 0.390 RESID 67 (P): HA 4.517 4.517 4.495 0.022 RESID 67 (P): CA 62.355 62.355 62.322 0.033 RESID 68 (I): N 121.007 121.007 119.312 1.695 RESID 68 (I): HA 3.922 3.922 3.925 -0.003 RESID 68 (I): CA 63.187 63.187 62.519 0.668 RESID 68 (I): CB 38.439 38.439 38.596 -0.157 RESID 68 (I): H 8.387 8.387 8.400 -0.013 RESID 69 (D): N 117.859 117.859 119.326 -1.467 RESID 69 (D): HA 4.578 4.578 4.532 0.046 RESID 69 (D): CA 53.588 53.588 55.207 -1.619 RESID 69 (D): CB 39.613 39.613 39.933 -0.320 RESID 69 (D): H 8.363 8.363 8.478 -0.115 RESID 70 (V): N 117.787 117.787 118.981 -1.194 RESID 70 (V): HA 4.051 4.051 4.189 -0.138 RESID 70 (V): CA 62.118 62.118 61.941 0.177 RESID 70 (V): CB 32.002 32.002 33.567 -1.565 RESID 70 (V): H 7.002 7.002 7.293 -0.291 RESID 71 (T): N 115.673 115.673 119.553 -3.880 RESID 71 (T): HA 4.700 4.700 4.424 0.276 RESID 71 (T): CA 60.279 60.279 60.980 -0.701 RESID 71 (T): CB 72.639 72.639 70.495 2.144 RESID 71 (T): H 8.138 8.138 8.217 -0.079 RESID 72 (E): N 121.506 121.506 119.523 1.983 RESID 72 (E): HA 3.951 3.951 4.177 -0.226 RESID 72 (E): CA 61.505 61.505 59.444 2.061 RESID 72 (E): CB 29.110 29.110 29.322 -0.212 RESID 72 (E): H 9.653 9.653 8.803 0.850 RESID 73 (G): N 104.499 104.499 106.868 -2.369 RESID 73 (G): CA 47.190 47.190 46.396 0.794 RESID 73 (G): H 8.802 8.802 7.925 0.877 RESID 74 (E): N 121.341 121.341 121.757 -0.416 RESID 74 (E): HA 4.021 4.021 4.152 -0.131 RESID 74 (E): CA 59.269 59.269 58.453 0.816 RESID 74 (E): CB 30.860 30.860 29.292 1.568 RESID 74 (E): H 7.631 7.631 7.627 0.004 RESID 75 (V): N 119.029 119.029 119.033 -0.004 RESID 75 (V): HA 3.503 3.503 3.711 -0.208 RESID 75 (V): CA 66.940 66.940 65.684 1.256 RESID 75 (V): CB 31.332 31.332 31.570 -0.238 RESID 75 (V): H 7.454 7.454 7.273 0.181 RESID 76 (I): N 118.098 118.098 117.105 0.993 RESID 76 (I): HA 3.591 3.591 3.919 -0.328 RESID 76 (I): CA 66.091 66.091 63.805 2.286 RESID 76 (I): CB 38.465 38.465 38.396 0.069 RESID 76 (I): H 8.381 8.381 7.237 1.144 RESID 77 (S): N 113.730 113.730 117.004 -3.274 RESID 77 (S): HA 4.101 4.101 4.325 -0.224 RESID 77 (S): CA 62.431 62.431 61.499 0.932 RESID 77 (S): CB 63.006 63.006 63.133 -0.127 RESID 77 (S): H 7.890 7.890 7.929 -0.039 RESID 78 (L): N 119.724 119.724 117.565 2.159 RESID 78 (L): HA 4.342 4.342 4.686 -0.344 RESID 78 (L): CA 56.973 56.973 56.581 0.391 RESID 78 (L): CB 42.811 42.811 41.365 1.446 RESID 78 (L): H 7.518 7.518 7.678 -0.160 RESID 79 (G): N 102.110 102.110 105.606 -3.496 RESID 79 (G): CA 46.081 46.081 45.109 0.972 RESID 79 (G): H 7.949 7.949 7.714 0.235 RESID 80 (L): N 119.851 119.851 121.669 -1.818 RESID 80 (L): HA 4.661 4.661 4.874 -0.213 RESID 80 (L): CA 57.847 57.847 56.992 0.855 RESID 80 (L): CB 40.388 40.388 40.788 -0.399 RESID 80 (L): H 7.163 7.163 7.260 -0.097 RESID 81 (P): HA 4.127 4.127 4.145 -0.018 RESID 81 (P): CA 64.817 64.817 65.282 -0.466 RESID 81 (P): CB 30.745 30.745 30.848 -0.103 RESID 82 (F): N 112.312 112.312 116.893 -4.581 RESID 82 (F): HA 4.491 4.491 4.666 -0.175 RESID 82 (F): CA 58.225 58.225 57.391 0.834 RESID 82 (F): CB 40.814 40.814 39.389 1.425 RESID 82 (F): H 7.780 7.780 7.580 0.200 RESID 83 (G): N 106.373 106.373 105.459 0.914 RESID 83 (G): CA 45.626 45.626 44.401 1.225 RESID 83 (G): H 7.619 7.619 7.527 0.092 RESID 84 (K): N 118.665 118.665 119.733 -1.068 RESID 84 (K): HA 4.495 4.495 4.340 0.155 RESID 84 (K): CA 55.108 55.108 56.308 -1.200 RESID 84 (K): CB 34.061 34.061 33.258 0.803 RESID 84 (K): H 7.477 7.477 8.412 -0.935 RESID 85 (V): N 126.117 126.117 123.868 2.249 RESID 85 (V): HA 4.669 4.669 4.419 0.250 RESID 85 (V): CA 61.950 61.950 61.597 0.353 RESID 85 (V): CB 32.297 32.297 35.217 -2.920 RESID 85 (V): H 8.229 8.229 8.160 0.069 RESID 86 (T): N 119.090 119.090 120.563 -1.473 RESID 86 (T): HA 4.322 4.322 4.595 -0.273 RESID 86 (T): CA 62.949 62.949 61.224 1.725 RESID 86 (T): CB 68.640 68.640 69.372 -0.732 RESID 86 (T): H 9.217 9.217 8.571 0.646 RESID 87 (N): N 117.616 117.616 120.351 -2.735 RESID 87 (N): HA 4.837 4.837 4.991 -0.154 RESID 87 (N): CA 52.570 52.570 52.089 0.481 RESID 87 (N): CB 41.273 41.273 41.702 -0.429 RESID 87 (N): H 7.933 7.933 7.764 0.169 RESID 88 (L): N 121.922 121.922 121.549 0.373 RESID 88 (L): HA 4.994 4.994 4.889 0.105 RESID 88 (L): CA 54.684 54.684 55.283 -0.599 RESID 88 (L): CB 46.206 46.206 45.550 0.657 RESID 88 (L): H 8.571 8.571 8.360 0.211 RESID 89 (L): N 125.206 125.206 123.951 1.255 RESID 89 (L): HA 4.831 4.831 4.881 -0.050 RESID 89 (L): CA 54.525 54.525 54.254 0.271 RESID 89 (L): CB 45.934 45.934 46.893 -0.959 RESID 89 (L): H 8.868 8.868 9.186 -0.318 RESID 90 (M): N 126.444 126.444 121.180 5.264 RESID 90 (M): HA 4.774 4.774 4.821 -0.047 RESID 90 (M): CA 54.733 54.733 54.779 -0.045 RESID 90 (M): CB 33.348 33.348 36.223 -2.875 RESID 90 (M): H 9.340 9.340 8.304 1.036 RESID 91 (L): N 126.055 126.055 124.418 1.637 RESID 91 (L): HA 4.759 4.759 4.672 0.087 RESID 91 (L): CA 52.898 52.898 53.608 -0.710 RESID 91 (L): CB 40.799 40.799 40.271 0.528 RESID 91 (L): H 8.395 8.395 8.847 -0.452 RESID 92 (K): N 124.396 124.396 121.409 2.987 RESID 92 (K): HA 4.109 4.109 4.085 0.024 RESID 92 (K): CA 59.587 59.587 57.786 1.801 RESID 92 (K): CB 32.239 32.239 32.531 -0.291 RESID 92 (K): H 8.366 8.366 7.473 0.893 RESID 93 (G): N 108.853 108.853 110.809 -1.956 RESID 93 (G): CA 45.968 45.968 44.940 1.028 RESID 93 (G): H 8.939 8.939 8.721 0.218 RESID 94 (K): N 115.629 115.629 119.781 -4.152 RESID 94 (K): HA 4.499 4.499 4.701 -0.202 RESID 94 (K): CA 54.376 54.376 54.248 0.128 RESID 94 (K): CB 33.466 33.466 35.137 -1.671 RESID 94 (K): H 7.354 7.354 8.270 -0.916 RESID 95 (N): N 115.799 115.799 120.591 -4.792 RESID 95 (N): HA 4.482 4.482 4.792 -0.310 RESID 95 (N): CA 54.504 54.504 52.756 1.748 RESID 95 (N): CB 37.098 37.098 36.874 0.224 RESID 95 (N): H 8.106 8.106 8.759 -0.653 RESID 96 (Q): N 113.336 113.336 118.099 -4.763 RESID 96 (Q): HA 5.210 5.210 4.994 0.216 RESID 96 (Q): CB 35.874 35.874 34.520 1.354 RESID 96 (Q): H 7.354 7.354 7.770 -0.416 RESID 97 (A): N 119.398 119.398 121.237 -1.839 RESID 97 (A): HA 4.925 4.925 4.623 0.302 RESID 97 (A): CA 51.566 51.566 51.456 0.111 RESID 97 (A): CB 24.215 24.215 22.586 1.629 RESID 97 (A): H 8.647 8.647 8.523 0.124 RESID 98 (F): N 116.037 116.037 117.067 -1.030 RESID 98 (F): HA 5.837 5.837 5.691 0.146 RESID 98 (F): CA 55.795 55.795 56.848 -1.053 RESID 98 (F): CB 43.495 43.495 44.063 -0.568 RESID 98 (F): H 9.084 9.084 9.010 0.074 RESID 99 (I): N 118.305 118.305 115.667 2.638 RESID 99 (I): HA 4.764 4.764 4.877 -0.113 RESID 99 (I): CA 60.096 60.096 59.899 0.197 RESID 99 (I): CB 42.405 42.405 42.534 -0.129 RESID 99 (I): H 9.122 9.122 9.071 0.051 RESID 100 (E): N 127.259 127.259 122.545 4.714 RESID 100 (E): HA 5.036 5.036 5.246 -0.210 RESID 100 (E): CA 54.651 54.651 54.620 0.031 RESID 100 (E): CB 33.823 33.823 33.416 0.407 RESID 100 (E): H 8.492 8.492 8.200 0.292 RESID 101 (M): N 123.186 123.186 123.089 0.097 RESID 101 (M): HA 5.744 5.744 4.604 1.140 RESID 101 (M): CA 52.032 52.032 53.683 -1.651 RESID 101 (M): CB 32.623 32.623 32.713 -0.090 RESID 101 (M): H 8.879 8.879 8.878 0.001 RESID 102 (N): N 116.695 116.695 119.046 -2.351 RESID 102 (N): HA 4.392 4.392 4.666 -0.274 RESID 102 (N): CA 56.592 56.592 54.727 1.865 RESID 102 (N): CB 37.748 37.748 39.921 -2.173 RESID 102 (N): H 9.131 9.131 8.538 0.593 RESID 103 (T): N 104.623 104.623 110.684 -6.061 RESID 103 (T): HA 4.817 4.817 4.565 0.252 RESID 103 (T): CA 58.908 58.908 59.920 -1.012 RESID 103 (T): CB 72.994 72.994 72.323 0.671 RESID 103 (T): H 7.326 7.326 7.437 -0.111 RESID 104 (E): N 122.574 122.574 124.258 -1.684 RESID 104 (E): HA 3.933 3.933 3.966 -0.034 RESID 104 (E): CA 60.193 60.193 60.021 0.172 RESID 104 (E): CB 29.434 29.434 29.493 -0.059 RESID 104 (E): H 9.370 9.370 9.113 0.257 RESID 105 (E): N 120.124 120.124 117.937 2.187 RESID 105 (E): HA 4.203 4.203 4.173 0.030 RESID 105 (E): CA 60.277 60.277 58.948 1.329 RESID 105 (E): CB 29.233 29.233 29.071 0.162 RESID 105 (E): H 8.726 8.726 8.675 0.051 RESID 106 (A): N 124.279 124.279 123.311 0.968 RESID 106 (A): HA 4.282 4.282 4.551 -0.269 RESID 106 (A): CA 55.261 55.261 54.813 0.448 RESID 106 (A): CB 19.789 19.789 18.513 1.276 RESID 106 (A): H 8.367 8.367 8.099 0.268 RESID 107 (A): N 118.758 118.758 121.033 -2.275 RESID 107 (A): HA 4.071 4.071 4.104 -0.033 RESID 107 (A): CA 55.747 55.747 54.799 0.948 RESID 107 (A): CB 19.544 19.544 18.801 0.743 RESID 107 (A): H 7.457 7.457 7.763 -0.306 RESID 108 (N): N 116.774 116.774 117.359 -0.585 RESID 108 (N): HA 4.725 4.725 4.750 -0.025 RESID 108 (N): CB 39.644 39.644 38.380 1.264 RESID 108 (N): H 8.988 8.988 8.568 0.420 RESID 109 (T): N 116.907 116.907 117.238 -0.331 RESID 109 (T): HA 3.959 3.959 4.041 -0.082 RESID 109 (T): CA 66.836 66.836 66.106 0.730 RESID 109 (T): CB 68.762 68.762 68.905 -0.143 RESID 109 (T): H 8.602 8.602 8.177 0.425 RESID 110 (M): N 123.180 123.180 122.497 0.683 RESID 110 (M): HA 2.229 2.229 3.010 -0.781 RESID 110 (M): CA 59.188 59.188 59.260 -0.072 RESID 110 (M): CB 32.869 32.869 32.314 0.555 RESID 110 (M): H 7.807 7.807 7.731 0.076 RESID 111 (V): N 118.497 118.497 118.181 0.316 RESID 111 (V): HA 3.315 3.315 3.539 -0.224 RESID 111 (V): CA 67.388 67.388 66.484 0.904 RESID 111 (V): CB 31.339 31.339 31.062 0.277 RESID 111 (V): H 8.292 8.292 7.731 0.561 RESID 112 (N): N 118.524 118.524 117.381 1.143 RESID 112 (N): HA 4.395 4.395 4.485 -0.090 RESID 112 (N): CA 56.745 56.745 55.582 1.163 RESID 112 (N): CB 38.347 38.347 38.593 -0.246 RESID 112 (N): H 8.346 8.346 7.900 0.446 RESID 113 (Y): N 123.463 123.463 119.187 4.276 RESID 113 (Y): HA 4.102 4.102 4.373 -0.271 RESID 113 (Y): CA 62.422 62.422 61.312 1.110 RESID 113 (Y): CB 38.682 38.682 39.647 -0.965 RESID 113 (Y): H 8.316 8.316 7.509 0.807 RESID 114 (Y): N 116.024 116.024 117.268 -1.244 RESID 114 (Y): HA 5.264 5.264 4.761 0.503 RESID 114 (Y): CA 59.510 59.510 59.063 0.447 RESID 114 (Y): CB 37.319 37.319 37.410 -0.091 RESID 114 (Y): H 7.899 7.899 8.033 -0.134 RESID 115 (T): N 113.313 113.313 112.362 0.951 RESID 115 (T): HA 4.379 4.379 4.228 0.151 RESID 115 (T): CA 65.104 65.104 63.807 1.297 RESID 115 (T): CB 69.450 69.450 68.899 0.551 RESID 115 (T): H 7.654 7.654 8.178 -0.524 RESID 116 (S): N 116.083 116.083 114.711 1.372 RESID 116 (S): HA 4.577 4.577 4.594 -0.017 RESID 116 (S): CA 59.658 59.658 58.658 1.000 RESID 116 (S): CB 64.422 64.422 65.593 -1.171 RESID 116 (S): H 7.377 7.377 7.769 -0.392 RESID 117 (V): N 123.276 123.276 119.495 3.781 RESID 117 (V): HA 4.154 4.154 4.712 -0.558 RESID 117 (V): CA 61.222 61.222 60.213 1.009 RESID 117 (V): CB 33.310 33.310 35.531 -2.220 RESID 117 (V): H 7.710 7.710 7.496 0.214 RESID 118 (T): N 121.250 121.250 119.416 1.834 RESID 118 (T): HA 4.572 4.572 4.641 -0.069 RESID 118 (T): CA 60.999 60.999 59.205 1.794 RESID 118 (T): CB 70.259 70.259 69.156 1.103 RESID 118 (T): H 8.060 8.060 8.232 -0.172 RESID 119 (P): HA 4.550 4.550 4.493 0.057 RESID 119 (P): CA 62.447 62.447 62.397 0.050 RESID 119 (P): CB 30.587 30.587 32.085 -1.498 RESID 120 (V): N 117.709 117.709 119.127 -1.418 RESID 120 (V): HA 4.792 4.792 4.701 0.091 RESID 120 (V): CA 59.893 59.893 60.028 -0.135 RESID 120 (V): CB 36.046 36.046 34.788 1.258 RESID 120 (V): H 7.678 7.678 7.988 -0.310 RESID 121 (L): N 123.961 123.961 126.355 -2.394 RESID 121 (L): HA 4.614 4.614 4.745 -0.131 RESID 121 (L): CA 54.193 54.193 53.524 0.669 RESID 121 (L): CB 46.727 46.727 44.436 2.291 RESID 121 (L): H 8.483 8.483 8.540 -0.057 RESID 122 (R): N 121.964 121.964 125.706 -3.742 RESID 122 (R): HA 3.911 3.911 3.928 -0.017 RESID 122 (R): CA 56.814 56.814 57.593 -0.778 RESID 122 (R): CB 27.992 27.992 29.351 -1.359 RESID 122 (R): H 9.418 9.418 9.180 0.238 RESID 123 (G): N 102.866 102.866 103.301 -0.435 RESID 123 (G): CA 45.564 45.564 44.854 0.710 RESID 123 (G): H 8.303 8.303 8.405 -0.102 RESID 124 (Q): N 122.073 122.073 120.102 1.971 RESID 124 (Q): HA 4.998 4.998 4.687 0.311 RESID 124 (Q): CA 52.147 52.147 52.218 -0.071 RESID 124 (Q): CB 30.878 30.878 30.121 0.757 RESID 124 (Q): H 8.005 8.005 7.991 0.014 RESID 125 (P): HA 4.862 4.862 5.231 -0.369 RESID 125 (P): CA 62.867 62.867 62.380 0.487 RESID 125 (P): CB 32.185 32.185 32.676 -0.491 RESID 126 (I): N 116.469 116.469 117.696 -1.227 RESID 126 (I): HA 4.572 4.572 4.320 0.252 RESID 126 (I): CA 59.106 59.106 58.707 0.399 RESID 126 (I): CB 39.955 39.955 40.655 -0.700 RESID 126 (I): H 7.609 7.609 8.238 -0.629 RESID 127 (Y): N 117.550 117.550 119.536 -1.986 RESID 127 (Y): HA 4.856 4.856 4.491 0.365 RESID 127 (Y): CA 56.912 56.912 58.557 -1.645 RESID 127 (Y): CB 41.047 41.047 39.309 1.738 RESID 127 (Y): H 7.580 7.580 7.854 -0.274 RESID 128 (I): N 122.996 122.996 119.808 3.188 RESID 128 (I): HA 4.807 4.807 4.904 -0.097 RESID 128 (I): CA 59.873 59.873 59.518 0.355 RESID 128 (I): CB 40.955 40.955 41.609 -0.654 RESID 128 (I): H 8.358 8.358 8.513 -0.155 RESID 129 (Q): HA 4.633 4.633 4.609 0.024 RESID 129 (Q): CA 54.028 54.028 54.524 -0.496 RESID 130 (F): N 119.970 119.970 121.507 -1.537 RESID 130 (F): HA 4.729 4.729 4.600 0.129 RESID 130 (F): CA 60.078 60.078 60.047 0.031 RESID 130 (F): CB 39.959 39.959 39.076 0.883 RESID 130 (F): H 8.854 8.854 8.796 0.058 RESID 131 (S): N 116.736 116.736 118.373 -1.637 RESID 131 (S): HA 4.665 4.665 4.703 -0.038 RESID 131 (S): CA 55.140 55.140 58.163 -3.022 RESID 131 (S): H 9.125 9.125 8.287 0.838 RESID 132 (N): N 123.064 123.064 121.507 1.557 RESID 132 (N): HA 4.565 4.565 4.762 -0.197 RESID 132 (N): CB 38.317 38.317 38.916 -0.599 RESID 132 (N): H 8.756 8.756 8.956 -0.200 RESID 133 (H): HA 4.416 4.416 4.500 -0.084 RESID 133 (H): CB 29.742 29.742 30.191 -0.449 RESID 133 (H): H 8.692 8.692 7.900 0.792 RESID 134 (K): N 121.215 121.215 119.178 2.037 RESID 134 (K): HA 4.469 4.469 4.358 0.111 RESID 134 (K): CA 56.623 56.623 56.777 -0.154 RESID 134 (K): CB 33.037 33.037 33.437 -0.400 RESID 134 (K): H 8.768 8.768 8.576 0.192 RESID 135 (E): N 114.817 114.817 115.562 -0.745 RESID 135 (E): HA 4.308 4.308 4.799 -0.491 RESID 135 (E): CA 54.859 54.859 55.002 -0.143 RESID 135 (E): CB 32.466 32.466 33.101 -0.635 RESID 135 (E): H 7.691 7.691 7.660 0.031 RESID 136 (L): N 122.603 122.603 123.827 -1.224 RESID 136 (L): HA 4.625 4.625 4.297 0.328 RESID 136 (L): CA 53.906 53.906 54.481 -0.575 RESID 136 (L): CB 43.531 43.531 40.283 3.248 RESID 136 (L): H 8.687 8.687 8.560 0.127 RESID 137 (K): N 126.409 126.409 124.761 1.648 RESID 137 (K): HA 4.553 4.553 4.613 -0.060 RESID 137 (K): CB 33.109 33.109 34.559 -1.450 RESID 137 (K): H 9.159 9.159 7.948 1.211 RESID 138 (T): HA 4.788 4.788 4.514 0.274 RESID 138 (T): CA 60.386 60.386 61.530 -1.144 RESID 138 (T): CB 70.443 70.443 69.908 0.535 RESID 138 (T): H 8.675 8.675 8.159 0.516 RESID 139 (D): N 122.044 122.044 121.380 0.664 RESID 139 (D): HA 4.670 4.670 4.941 -0.271 RESID 139 (D): CA 54.715 54.715 54.162 0.553 RESID 139 (D): CB 41.346 41.346 41.235 0.111 RESID 139 (D): H 8.405 8.405 8.353 0.052 RESID 140 (S): N 114.360 114.360 115.181 -0.821 RESID 140 (S): HA 4.489 4.489 4.574 -0.085 RESID 140 (S): CA 58.300 58.300 57.854 0.446 RESID 140 (S): CB 63.512 63.512 64.025 -0.513 RESID 140 (S): H 8.279 8.279 7.645 0.634 RESID 141 (S): N 115.696 115.696 117.144 -1.448 RESID 141 (S): HA 4.500 4.500 4.388 0.112 RESID 141 (S): CA 58.710 58.710 57.766 0.944 RESID 141 (S): CB 63.828 63.828 63.671 0.157 RESID 141 (S): H 8.106 8.106 8.392 -0.286 RESID 142 (P): HA 4.543 4.543 4.315 0.228 RESID 142 (P): CA 64.847 64.847 64.711 0.136 RESID 142 (P): CB 32.064 32.064 31.709 0.355 RESID 143 (N): N 116.422 116.422 117.481 -1.059 RESID 143 (N): HA 4.681 4.681 4.482 0.199 RESID 143 (N): CA 54.616 54.616 55.245 -0.629 RESID 143 (N): CB 38.645 38.645 37.897 0.748 RESID 143 (N): H 8.381 8.381 8.077 0.304 RESID 144 (Q): N 121.280 121.280 119.089 2.191 RESID 144 (Q): HA 4.402 4.402 4.064 0.338 RESID 144 (Q): CA 57.559 57.559 58.476 -0.917 RESID 144 (Q): CB 28.900 28.900 28.156 0.744 RESID 144 (Q): H 8.129 8.129 7.777 0.352 RESID 145 (A): N 123.393 123.393 121.555 1.838 RESID 145 (A): HA 4.277 4.277 4.207 0.070 RESID 145 (A): CA 55.183 55.183 53.847 1.336 RESID 145 (A): CB 18.350 18.350 18.651 -0.301 RESID 145 (A): H 8.333 8.333 7.893 0.440 RESID 146 (R): N 118.694 118.694 119.584 -0.890 RESID 146 (R): HA 4.246 4.246 4.213 0.033 RESID 146 (R): CA 58.458 58.458 57.753 0.705 RESID 146 (R): CB 30.577 30.577 30.030 0.546 RESID 146 (R): H 8.039 8.039 7.581 0.458 RESID 147 (A): N 123.975 123.975 121.099 2.876 RESID 147 (A): HA 4.115 4.115 4.165 -0.050 RESID 147 (A): CA 55.076 55.076 54.853 0.223 RESID 147 (A): CB 18.646 18.646 18.235 0.411 RESID 147 (A): H 7.927 7.927 7.610 0.317 RESID 148 (Q): N 117.223 117.223 117.042 0.181 RESID 148 (Q): HA 4.150 4.150 4.121 0.029 RESID 148 (Q): CA 58.152 58.152 57.900 0.252 RESID 148 (Q): CB 28.690 28.690 28.782 -0.091 RESID 148 (Q): H 8.468 8.468 7.788 0.680 RESID 149 (A): N 122.546 122.546 120.445 2.101 RESID 149 (A): HA 4.261 4.261 4.360 -0.099 RESID 149 (A): CA 54.230 54.230 53.733 0.497 RESID 149 (A): CB 18.509 18.509 18.848 -0.339 RESID 149 (A): H 8.126 8.126 7.273 0.853 RESID 150 (A): N 122.015 122.015 121.643 0.372 RESID 150 (A): HA 4.273 4.273 4.088 0.185 RESID 150 (A): CA 54.206 54.206 54.385 -0.179 RESID 150 (A): CB 18.731 18.731 18.435 0.296 RESID 150 (A): H 7.871 7.871 7.987 -0.116 RESID 151 (L): N 119.651 119.651 117.653 1.998 RESID 151 (L): HA 4.164 4.164 4.029 0.135 RESID 151 (L): CA 57.144 57.144 56.516 0.628 RESID 151 (L): CB 42.148 42.148 41.847 0.301 RESID 151 (L): H 8.117 8.117 7.756 0.361 RESID 152 (Q): N 118.911 118.911 116.098 2.813 RESID 152 (Q): HA 4.237 4.237 4.127 0.110 RESID 152 (Q): CA 57.487 57.487 57.707 -0.220 RESID 152 (Q): CB 28.802 28.802 28.711 0.091 RESID 152 (Q): H 8.149 8.149 7.531 0.618 RESID 153 (A): N 122.168 122.168 120.405 1.763 RESID 153 (A): HA 4.295 4.295 4.243 0.052 RESID 153 (A): CA 53.784 53.784 54.266 -0.482 RESID 153 (A): CB 18.635 18.635 19.159 -0.524 RESID 153 (A): H 7.879 7.879 7.412 0.467 RESID 154 (V): N 115.440 115.440 111.192 4.248 RESID 154 (V): HA 4.172 4.172 4.108 0.064 RESID 154 (V): CA 63.139 63.139 62.957 0.182 RESID 154 (V): CB 32.383 32.383 31.788 0.595 RESID 154 (V): H 7.651 7.651 7.180 0.471 RESID 155 (N): N 120.174 120.174 116.808 3.366 RESID 155 (N): HA 4.827 4.827 4.847 -0.020 RESID 155 (N): CA 53.906 53.906 53.435 0.470 RESID 155 (N): CB 39.085 39.085 40.238 -1.153 RESID 155 (N): H 8.178 8.178 7.776 0.402 RESID 156 (S): N 116.109 116.109 115.535 0.574 RESID 156 (S): HA 4.422 4.422 4.729 -0.307 RESID 156 (S): CA 59.160 59.160 57.622 1.538 RESID 156 (S): CB 63.767 63.767 64.588 -0.821 RESID 156 (S): H 8.276 8.276 7.760 0.516 RESID 157 (V): N 121.074 121.074 121.212 -0.138 RESID 157 (V): HA 4.185 4.185 4.447 -0.262 RESID 157 (V): CA 62.718 62.718 61.717 1.001 RESID 157 (V): CB 32.638 32.638 34.828 -2.190 RESID 157 (V): H 7.964 7.964 8.368 -0.404 RESID 158 (Q): N 123.454 123.454 125.095 -1.641 RESID 158 (Q): HA 4.414 4.414 4.162 0.252 RESID 158 (Q): CA 56.029 56.029 56.718 -0.688 RESID 158 (Q): CB 29.540 29.540 28.750 0.790 RESID 158 (Q): H 8.363 8.363 8.644 -0.281 RESID 159 (S): N 117.041 117.041 114.094 2.947 RESID 159 (S): HA 4.524 4.524 4.158 0.366 RESID 159 (S): CA 58.714 58.714 57.907 0.807 RESID 159 (S): CB 63.767 63.767 62.271 1.496 RESID 159 (S): H 8.308 8.308 8.239 0.069 RESID 160 (G): N 110.469 110.469 108.814 1.655 RESID 160 (G): CA 45.520 45.520 44.619 0.901 RESID 160 (G): H 8.375 8.375 7.899 0.476 RESID 161 (N): N 118.524 118.524 117.324 1.200 RESID 161 (N): HA 4.709 4.709 4.816 -0.107 RESID 161 (N): CB 39.077 39.077 38.274 0.803 RESID 161 (N): H 8.295 8.295 8.509 -0.214 RESID 162 (L): HA 4.395 4.395 4.249 0.146 RESID 162 (L): CA 55.363 55.363 55.100 0.263 RESID 162 (L): CB 42.458 42.458 42.550 -0.092 RESID 162 (L): H 8.192 8.192 7.574 0.618 N HA C CA CB H RESID 44 (S): ----- 0.210 ----- 0.171 0.612 ----- RESID 45 (K): 2.189 -0.073 ----- 0.190 0.123 0.434 RESID 46 (K): 2.470 0.047 ----- -0.211 1.336 -0.521 RESID 47 (F): 2.120 0.132 ----- 0.858 -0.469 0.202 RESID 48 (K): 2.294 0.278 ----- 1.431 -0.661 -0.296 RESID 49 (G): 1.867 ----- ----- 0.767 ----- 0.226 RESID 50 (D): 0.678 -0.305 ----- 2.025 -3.211 0.046 RESID 51 (S): 0.037 -0.030 ----- -2.697 0.337 -0.840 RESID 52 (R): 3.345 -0.011 ----- ----- 0.598 0.012 RESID 53 (S): 1.257 -0.012 ----- 1.228 -0.450 0.446 RESID 54 (A): -0.217 -0.141 ----- 0.851 0.320 -0.053 RESID 55 (G): -3.578 ----- ----- 0.031 ----- -0.405 RESID 56 (V): 3.235 -0.052 ----- 1.978 -1.550 0.520 RESID 57 (P): ----- -0.069 ----- 0.743 -0.009 ----- RESID 58 (S): -1.184 0.289 ----- -3.425 1.302 -0.620 RESID 59 (R): -1.726 -0.251 ----- 1.651 0.755 -0.154 RESID 60 (V): 0.468 -0.313 ----- 0.231 -1.614 1.299 RESID 61 (I): 3.213 0.001 ----- -1.286 -2.634 0.391 RESID 62 (H): 3.491 -0.248 ----- ----- 1.000 0.128 RESID 63 (I): 4.657 0.160 ----- 0.043 -1.291 0.502 RESID 64 (R): 0.423 -0.358 ----- -0.213 0.013 0.172 RESID 65 (K): -0.961 -0.038 ----- -0.353 -0.961 0.054 RESID 66 (L): -6.052 -0.047 ----- -0.943 -0.824 0.390 RESID 67 (P): ----- 0.022 ----- 0.033 ----- ----- RESID 68 (I): 1.695 -0.003 ----- 0.668 -0.157 -0.013 RESID 69 (D): -1.467 0.046 ----- -1.619 -0.320 -0.115 RESID 70 (V): -1.194 -0.138 ----- 0.177 -1.565 -0.291 RESID 71 (T): -3.880 0.276 ----- -0.701 2.144 -0.079 RESID 72 (E): 1.983 -0.226 ----- 2.061 -0.212 0.850 RESID 73 (G): -2.369 ----- ----- 0.794 ----- 0.877 RESID 74 (E): -0.416 -0.131 ----- 0.816 1.568 0.004 RESID 75 (V): -0.004 -0.208 ----- 1.256 -0.238 0.181 RESID 76 (I): 0.993 -0.328 ----- 2.286 0.069 1.144 RESID 77 (S): -3.274 -0.224 ----- 0.932 -0.127 -0.039 RESID 78 (L): 2.159 -0.344 ----- 0.391 1.446 -0.160 RESID 79 (G): -3.496 ----- ----- 0.972 ----- 0.235 RESID 80 (L): -1.818 -0.213 ----- 0.855 -0.399 -0.097 RESID 81 (P): ----- -0.018 ----- -0.466 -0.103 ----- RESID 82 (F): -4.581 -0.175 ----- 0.834 1.425 0.200 RESID 83 (G): 0.914 ----- ----- 1.225 ----- 0.092 RESID 84 (K): -1.068 0.155 ----- -1.200 0.803 -0.935 RESID 85 (V): 2.249 0.250 ----- 0.353 -2.920 0.069 RESID 86 (T): -1.473 -0.273 ----- 1.725 -0.732 0.646 RESID 87 (N): -2.735 -0.154 ----- 0.481 -0.429 0.169 RESID 88 (L): 0.373 0.105 ----- -0.599 0.657 0.211 RESID 89 (L): 1.255 -0.050 ----- 0.271 -0.959 -0.318 RESID 90 (M): 5.264 -0.047 ----- -0.045 -2.875 1.036 RESID 91 (L): 1.637 0.087 ----- -0.710 0.528 -0.452 RESID 92 (K): 2.987 0.024 ----- 1.801 -0.291 0.893 RESID 93 (G): -1.956 ----- ----- 1.028 ----- 0.218 RESID 94 (K): -4.152 -0.202 ----- 0.128 -1.671 -0.916 RESID 95 (N): -4.792 -0.310 ----- 1.748 0.224 -0.653 RESID 96 (Q): -4.763 0.216 ----- ----- 1.354 -0.416 RESID 97 (A): -1.839 0.302 ----- 0.111 1.629 0.124 RESID 98 (F): -1.030 0.146 ----- -1.053 -0.568 0.074 RESID 99 (I): 2.638 -0.113 ----- 0.197 -0.129 0.051 RESID 100 (E): 4.714 -0.210 ----- 0.031 0.407 0.292 RESID 101 (M): 0.097 1.140 ----- -1.651 -0.090 0.001 RESID 102 (N): -2.351 -0.274 ----- 1.865 -2.173 0.593 RESID 103 (T): -6.061 0.252 ----- -1.012 0.671 -0.111 RESID 104 (E): -1.684 -0.034 ----- 0.172 -0.059 0.257 RESID 105 (E): 2.187 0.030 ----- 1.329 0.162 0.051 RESID 106 (A): 0.968 -0.269 ----- 0.448 1.276 0.268 RESID 107 (A): -2.275 -0.033 ----- 0.948 0.743 -0.306 RESID 108 (N): -0.585 -0.025 ----- ----- 1.264 0.420 RESID 109 (T): -0.331 -0.082 ----- 0.730 -0.143 0.425 RESID 110 (M): 0.683 -0.781 ----- -0.072 0.555 0.076 RESID 111 (V): 0.316 -0.224 ----- 0.904 0.277 0.561 RESID 112 (N): 1.143 -0.090 ----- 1.163 -0.246 0.446 RESID 113 (Y): 4.276 -0.271 ----- 1.110 -0.965 0.807 RESID 114 (Y): -1.244 0.503 ----- 0.447 -0.091 -0.134 RESID 115 (T): 0.951 0.151 ----- 1.297 0.551 -0.524 RESID 116 (S): 1.372 -0.017 ----- 1.000 -1.171 -0.392 RESID 117 (V): 3.781 -0.558 ----- 1.009 -2.220 0.214 RESID 118 (T): 1.834 -0.069 ----- 1.794 1.103 -0.172 RESID 119 (P): ----- 0.057 ----- 0.050 -1.498 ----- RESID 120 (V): -1.418 0.091 ----- -0.135 1.258 -0.310 RESID 121 (L): -2.394 -0.131 ----- 0.669 2.291 -0.057 RESID 122 (R): -3.742 -0.017 ----- -0.778 -1.359 0.238 RESID 123 (G): -0.435 ----- ----- 0.710 ----- -0.102 RESID 124 (Q): 1.971 0.311 ----- -0.071 0.757 0.014 RESID 125 (P): ----- -0.369 ----- 0.487 -0.491 ----- RESID 126 (I): -1.227 0.252 ----- 0.399 -0.700 -0.629 RESID 127 (Y): -1.986 0.365 ----- -1.645 1.738 -0.274 RESID 128 (I): 3.188 -0.097 ----- 0.355 -0.654 -0.155 RESID 129 (Q): ----- 0.024 ----- -0.496 ----- ----- RESID 130 (F): -1.537 0.129 ----- 0.031 0.883 0.058 RESID 131 (S): -1.637 -0.038 ----- -3.022 ----- 0.838 RESID 132 (N): 1.557 -0.197 ----- ----- -0.599 -0.200 RESID 133 (H): ----- -0.084 ----- ----- -0.449 0.792 RESID 134 (K): 2.037 0.111 ----- -0.154 -0.400 0.192 RESID 135 (E): -0.745 -0.491 ----- -0.143 -0.635 0.031 RESID 136 (L): -1.224 0.328 ----- -0.575 3.248 0.127 RESID 137 (K): 1.648 -0.060 ----- ----- -1.450 1.211 RESID 138 (T): ----- 0.274 ----- -1.144 0.535 0.516 RESID 139 (D): 0.664 -0.271 ----- 0.553 0.111 0.052 RESID 140 (S): -0.821 -0.085 ----- 0.446 -0.513 0.634 RESID 141 (S): -1.448 0.112 ----- 0.944 0.157 -0.286 RESID 142 (P): ----- 0.228 ----- 0.136 0.355 ----- RESID 143 (N): -1.059 0.199 ----- -0.629 0.748 0.304 RESID 144 (Q): 2.191 0.338 ----- -0.917 0.744 0.352 RESID 145 (A): 1.838 0.070 ----- 1.336 -0.301 0.440 RESID 146 (R): -0.890 0.033 ----- 0.705 0.546 0.458 RESID 147 (A): 2.876 -0.050 ----- 0.223 0.411 0.317 RESID 148 (Q): 0.181 0.029 ----- 0.252 -0.091 0.680 RESID 149 (A): 2.101 -0.099 ----- 0.497 -0.339 0.853 RESID 150 (A): 0.372 0.185 ----- -0.179 0.296 -0.116 RESID 151 (L): 1.998 0.135 ----- 0.628 0.301 0.361 RESID 152 (Q): 2.813 0.110 ----- -0.220 0.091 0.618 RESID 153 (A): 1.763 0.052 ----- -0.482 -0.524 0.467 RESID 154 (V): 4.248 0.064 ----- 0.182 0.595 0.471 RESID 155 (N): 3.366 -0.020 ----- 0.470 -1.153 0.402 RESID 156 (S): 0.574 -0.307 ----- 1.538 -0.821 0.516 RESID 157 (V): -0.138 -0.262 ----- 1.001 -2.190 -0.404 RESID 158 (Q): -1.641 0.252 ----- -0.688 0.790 -0.281 RESID 159 (S): 2.947 0.366 ----- 0.807 1.496 0.069 RESID 160 (G): 1.655 ----- ----- 0.901 ----- 0.476 RESID 161 (N): 1.200 -0.107 ----- ----- 0.803 -0.214 RESID 162 (L): ----- 0.146 ----- 0.263 -0.092 0.618 DATA CS_STAT_INFO N RMS: 2.409 ppm Count: 109 Average Difference: -0.211 +/- 2.411 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 128 Average Difference: -0.012 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.052 ppm Count: 111 Average Difference: -0.285 +/- 1.017 ppm DATA CS_STAT_INFO CB RMS: 1.123 ppm Count: 109 Average Difference: 0.039 +/- 1.128 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 112 Average Difference: -0.148 +/- 0.442 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 43 (D): N 121.087 121.087 120.585 0.502 RESID 43 (D): HA 4.685 4.685 4.817 -0.132 RESID 43 (D): CB 41.399 41.399 42.110 -0.711 RESID 43 (D): H 8.570 8.570 8.286 0.284 RESID 44 (S): HA 4.431 4.431 4.451 -0.020 RESID 44 (S): CA 59.142 59.142 58.986 0.156 RESID 44 (S): CB 63.641 63.641 63.497 0.144 RESID 45 (K): N 122.562 122.562 122.176 0.386 RESID 45 (K): HA 4.300 4.300 4.323 -0.023 RESID 45 (K): CA 56.486 56.486 56.264 0.222 RESID 45 (K): CB 33.111 33.111 32.989 0.122 RESID 45 (K): H 8.244 8.244 7.646 0.598 RESID 46 (K): N 121.127 121.127 121.803 -0.676 RESID 46 (K): HA 4.306 4.306 3.648 0.658 RESID 46 (K): CA 56.900 56.900 56.639 0.261 RESID 46 (K): CB 33.124 33.124 32.787 0.337 RESID 46 (K): H 8.047 8.047 8.479 -0.432 RESID 47 (F): N 120.886 120.886 114.598 6.288 RESID 47 (F): HA 4.654 4.654 4.274 0.380 RESID 47 (F): CA 57.787 57.787 56.994 0.793 RESID 47 (F): CB 39.565 39.565 37.950 1.615 RESID 47 (F): H 8.164 8.164 7.507 0.657 RESID 48 (K): N 123.526 123.526 121.933 1.593 RESID 48 (K): HA 4.342 4.342 4.487 -0.145 RESID 48 (K): CA 56.796 56.796 55.531 1.265 RESID 48 (K): CB 32.662 32.662 33.447 -0.785 RESID 48 (K): H 8.210 8.210 8.424 -0.214 RESID 49 (G): N 109.273 109.273 109.141 0.132 RESID 49 (G): CA 45.490 45.490 45.112 0.378 RESID 49 (G): H 7.874 7.874 8.133 -0.259 RESID 50 (D): N 120.470 120.470 119.206 1.264 RESID 50 (D): HA 4.692 4.692 5.015 -0.323 RESID 50 (D): CA 54.661 54.661 53.373 1.288 RESID 50 (D): CB 41.523 41.523 41.853 -0.331 RESID 50 (D): H 8.232 8.232 8.419 -0.187 RESID 51 (S): N 116.640 116.640 115.379 1.261 RESID 51 (S): HA 4.469 4.469 4.256 0.213 RESID 51 (S): CA 58.951 58.951 60.994 -2.043 RESID 51 (S): CB 63.803 63.803 63.464 0.339 RESID 51 (S): H 8.352 8.352 9.232 -0.880 RESID 52 (R): N 122.697 122.697 117.924 4.773 RESID 52 (R): HA 4.484 4.484 4.426 0.058 RESID 52 (R): CB 30.781 30.781 29.553 1.228 RESID 52 (R): H 8.365 8.365 8.576 -0.211 RESID 53 (S): N 116.356 116.356 116.273 0.083 RESID 53 (S): HA 4.514 4.514 4.528 -0.014 RESID 53 (S): CA 58.530 58.530 58.245 0.285 RESID 53 (S): CB 63.965 63.965 64.536 -0.571 RESID 53 (S): H 8.223 8.223 7.740 0.483 RESID 54 (A): N 125.938 125.938 125.145 0.793 RESID 54 (A): HA 4.446 4.446 4.441 0.005 RESID 54 (A): CA 52.866 52.866 52.500 0.366 RESID 54 (A): CB 19.507 19.507 18.784 0.723 RESID 54 (A): H 8.299 8.299 8.308 -0.009 RESID 55 (G): N 107.428 107.428 112.736 -5.308 RESID 55 (G): CA 45.222 45.222 44.816 0.406 RESID 55 (G): H 8.288 8.288 8.658 -0.370 RESID 56 (V): N 120.989 120.989 116.498 4.491 RESID 56 (V): HA 4.325 4.325 4.509 -0.184 RESID 56 (V): CA 59.819 59.819 58.837 0.982 RESID 56 (V): CB 32.706 32.706 34.204 -1.498 RESID 56 (V): H 7.907 7.907 7.584 0.323 RESID 57 (P): HA 4.532 4.532 4.471 0.061 RESID 57 (P): CA 64.641 64.641 63.455 1.186 RESID 57 (P): CB 32.303 32.303 29.814 2.489 RESID 58 (S): N 114.115 114.115 113.655 0.460 RESID 58 (S): HA 4.627 4.627 4.690 -0.063 RESID 58 (S): CA 55.867 55.867 56.747 -0.880 RESID 58 (S): CB 65.207 65.207 65.289 -0.082 RESID 58 (S): H 6.755 6.755 7.748 -0.993 RESID 59 (R): N 119.824 119.824 118.232 1.592 RESID 59 (R): HA 4.302 4.302 4.736 -0.434 RESID 59 (R): CA 57.805 57.805 54.703 3.102 RESID 59 (R): CB 31.074 31.074 29.446 1.628 RESID 59 (R): H 8.697 8.697 8.749 -0.052 RESID 60 (V): N 119.347 119.347 122.385 -3.038 RESID 60 (V): HA 4.869 4.869 4.990 -0.121 RESID 60 (V): CA 61.650 61.650 62.450 -0.799 RESID 60 (V): CB 32.124 32.124 33.353 -1.229 RESID 60 (V): H 8.803 8.803 7.347 1.456 RESID 61 (I): N 129.046 129.046 125.455 3.591 RESID 61 (I): HA 4.588 4.588 4.634 -0.046 RESID 61 (I): CA 59.142 59.142 60.049 -0.907 RESID 61 (I): CB 40.346 40.346 42.553 -2.207 RESID 61 (I): H 9.495 9.495 9.165 0.330 RESID 62 (H): N 128.103 128.103 124.244 3.859 RESID 62 (H): HA 5.024 5.024 5.149 -0.125 RESID 62 (H): CB 34.318 34.318 33.622 0.696 RESID 62 (H): H 9.304 9.304 9.302 0.002 RESID 63 (I): N 127.360 127.360 123.163 4.197 RESID 63 (I): HA 4.783 4.783 4.595 0.188 RESID 63 (I): CA 59.605 59.605 59.589 0.016 RESID 63 (I): CB 40.247 40.247 41.178 -0.931 RESID 63 (I): H 8.587 8.587 8.322 0.265 RESID 64 (R): N 122.183 122.183 123.707 -1.524 RESID 64 (R): HA 4.866 4.866 4.985 -0.119 RESID 64 (R): CA 53.976 53.976 54.295 -0.319 RESID 64 (R): CB 34.097 34.097 33.506 0.591 RESID 64 (R): H 8.607 8.607 8.549 0.058 RESID 65 (K): N 114.245 114.245 116.312 -2.067 RESID 65 (K): HA 3.837 3.837 3.924 -0.087 RESID 65 (K): CA 56.689 56.689 57.067 -0.378 RESID 65 (K): CB 29.283 29.283 30.581 -1.298 RESID 65 (K): H 8.468 8.468 8.488 -0.020 RESID 66 (L): N 115.973 115.973 122.566 -6.593 RESID 66 (L): HA 4.104 4.104 4.270 -0.166 RESID 66 (L): CA 53.570 53.570 53.032 0.538 RESID 66 (L): CB 41.907 41.907 41.639 0.268 RESID 66 (L): H 7.784 7.784 7.711 0.073 RESID 67 (P): HA 4.517 4.517 4.523 -0.006 RESID 67 (P): CA 62.355 62.355 62.204 0.151 RESID 68 (I): N 121.007 121.007 120.071 0.936 RESID 68 (I): HA 3.922 3.922 3.985 -0.063 RESID 68 (I): CA 63.187 63.187 62.913 0.274 RESID 68 (I): CB 38.439 38.439 38.361 0.078 RESID 68 (I): H 8.387 8.387 8.333 0.054 RESID 69 (D): N 117.859 117.859 118.787 -0.928 RESID 69 (D): HA 4.578 4.578 4.568 0.010 RESID 69 (D): CA 53.588 53.588 54.692 -1.104 RESID 69 (D): CB 39.613 39.613 40.346 -0.733 RESID 69 (D): H 8.363 8.363 8.288 0.075 RESID 70 (V): N 117.787 117.787 119.589 -1.802 RESID 70 (V): HA 4.051 4.051 4.063 -0.012 RESID 70 (V): CA 62.118 62.118 62.449 -0.331 RESID 70 (V): CB 32.002 32.002 33.538 -1.536 RESID 70 (V): H 7.002 7.002 7.457 -0.455 RESID 71 (T): N 115.673 115.673 119.108 -3.435 RESID 71 (T): HA 4.700 4.700 4.464 0.236 RESID 71 (T): CA 60.279 60.279 60.418 -0.139 RESID 71 (T): CB 72.639 72.639 70.689 1.950 RESID 71 (T): H 8.138 8.138 8.008 0.130 RESID 72 (E): N 121.506 121.506 119.991 1.515 RESID 72 (E): HA 3.951 3.951 4.194 -0.243 RESID 72 (E): CA 61.505 61.505 59.207 2.298 RESID 72 (E): CB 29.110 29.110 29.258 -0.148 RESID 72 (E): H 9.653 9.653 8.858 0.795 RESID 73 (G): N 104.499 104.499 106.552 -2.053 RESID 73 (G): CA 47.190 47.190 46.327 0.863 RESID 73 (G): H 8.802 8.802 7.916 0.886 RESID 74 (E): N 121.341 121.341 121.847 -0.506 RESID 74 (E): HA 4.021 4.021 4.176 -0.155 RESID 74 (E): CA 59.269 59.269 58.361 0.908 RESID 74 (E): CB 30.860 30.860 29.379 1.481 RESID 74 (E): H 7.631 7.631 7.531 0.100 RESID 75 (V): N 119.029 119.029 119.353 -0.324 RESID 75 (V): HA 3.503 3.503 3.729 -0.226 RESID 75 (V): CA 66.940 66.940 66.088 0.852 RESID 75 (V): CB 31.332 31.332 31.470 -0.138 RESID 75 (V): H 7.454 7.454 7.349 0.105 RESID 76 (I): N 118.098 118.098 117.224 0.874 RESID 76 (I): HA 3.591 3.591 3.816 -0.225 RESID 76 (I): CA 66.091 66.091 64.038 2.053 RESID 76 (I): CB 38.465 38.465 38.231 0.234 RESID 76 (I): H 8.381 8.381 7.196 1.185 RESID 77 (S): N 113.730 113.730 116.841 -3.111 RESID 77 (S): HA 4.101 4.101 4.306 -0.205 RESID 77 (S): CA 62.431 62.431 61.568 0.863 RESID 77 (S): CB 63.006 63.006 63.102 -0.096 RESID 77 (S): H 7.890 7.890 7.901 -0.011 RESID 78 (L): N 119.724 119.724 117.782 1.942 RESID 78 (L): HA 4.342 4.342 4.676 -0.334 RESID 78 (L): CA 56.973 56.973 56.740 0.233 RESID 78 (L): CB 42.811 42.811 41.599 1.212 RESID 78 (L): H 7.518 7.518 7.690 -0.172 RESID 79 (G): N 102.110 102.110 105.275 -3.165 RESID 79 (G): CA 46.081 46.081 45.465 0.616 RESID 79 (G): H 7.949 7.949 7.922 0.027 RESID 80 (L): N 119.851 119.851 122.229 -2.378 RESID 80 (L): HA 4.661 4.661 4.869 -0.208 RESID 80 (L): CA 57.847 57.847 57.340 0.507 RESID 80 (L): CB 40.388 40.388 40.544 -0.156 RESID 80 (L): H 7.163 7.163 7.273 -0.110 RESID 81 (P): HA 4.127 4.127 4.112 0.015 RESID 81 (P): CA 64.817 64.817 65.308 -0.491 RESID 81 (P): CB 30.745 30.745 30.781 -0.036 RESID 82 (F): N 112.312 112.312 116.786 -4.474 RESID 82 (F): HA 4.491 4.491 4.680 -0.189 RESID 82 (F): CA 58.225 58.225 57.930 0.295 RESID 82 (F): CB 40.814 40.814 39.521 1.293 RESID 82 (F): H 7.780 7.780 7.898 -0.118 RESID 83 (G): N 106.373 106.373 104.770 1.603 RESID 83 (G): CA 45.626 45.626 44.526 1.099 RESID 83 (G): H 7.619 7.619 7.528 0.091 RESID 84 (K): N 118.665 118.665 120.157 -1.492 RESID 84 (K): HA 4.495 4.495 4.291 0.204 RESID 84 (K): CA 55.108 55.108 56.546 -1.438 RESID 84 (K): CB 34.061 34.061 33.136 0.925 RESID 84 (K): H 7.477 7.477 8.399 -0.922 RESID 85 (V): N 126.117 126.117 123.119 2.998 RESID 85 (V): HA 4.669 4.669 4.566 0.103 RESID 85 (V): CA 61.950 61.950 60.743 1.207 RESID 85 (V): CB 32.297 32.297 35.112 -2.815 RESID 85 (V): H 8.229 8.229 8.396 -0.167 RESID 86 (T): N 119.090 119.090 118.963 0.127 RESID 86 (T): HA 4.322 4.322 4.591 -0.269 RESID 86 (T): CA 62.949 62.949 61.103 1.846 RESID 86 (T): CB 68.640 68.640 70.584 -1.944 RESID 86 (T): H 9.217 9.217 8.784 0.433 RESID 87 (N): N 117.616 117.616 119.976 -2.360 RESID 87 (N): HA 4.837 4.837 4.996 -0.159 RESID 87 (N): CA 52.570 52.570 52.261 0.308 RESID 87 (N): CB 41.273 41.273 42.625 -1.352 RESID 87 (N): H 7.933 7.933 7.806 0.127 RESID 88 (L): N 121.922 121.922 121.338 0.584 RESID 88 (L): HA 4.994 4.994 5.000 -0.006 RESID 88 (L): CA 54.684 54.684 54.748 -0.064 RESID 88 (L): CB 46.206 46.206 46.163 0.043 RESID 88 (L): H 8.571 8.571 8.387 0.184 RESID 89 (L): N 125.206 125.206 125.469 -0.263 RESID 89 (L): HA 4.831 4.831 4.857 -0.026 RESID 89 (L): CA 54.525 54.525 54.225 0.300 RESID 89 (L): CB 45.934 45.934 46.420 -0.486 RESID 89 (L): H 8.868 8.868 9.218 -0.350 RESID 90 (M): N 126.444 126.444 124.730 1.714 RESID 90 (M): HA 4.774 4.774 4.613 0.161 RESID 90 (M): CA 54.733 54.733 54.857 -0.124 RESID 90 (M): CB 33.348 33.348 32.477 0.871 RESID 90 (M): H 9.340 9.340 8.751 0.589 RESID 91 (L): N 126.055 126.055 129.678 -3.623 RESID 91 (L): HA 4.759 4.759 4.623 0.136 RESID 91 (L): CA 52.898 52.898 53.130 -0.233 RESID 91 (L): CB 40.799 40.799 41.201 -0.402 RESID 91 (L): H 8.395 8.395 8.843 -0.448 RESID 92 (K): N 124.396 124.396 120.600 3.796 RESID 92 (K): HA 4.109 4.109 4.130 -0.021 RESID 92 (K): CA 59.587 59.587 58.158 1.429 RESID 92 (K): CB 32.239 32.239 31.844 0.395 RESID 92 (K): H 8.366 8.366 7.492 0.874 RESID 93 (G): N 108.853 108.853 105.139 3.714 RESID 93 (G): CA 45.968 45.968 44.825 1.143 RESID 93 (G): H 8.939 8.939 8.255 0.684 RESID 94 (K): N 115.629 115.629 119.257 -3.628 RESID 94 (K): HA 4.499 4.499 4.536 -0.037 RESID 94 (K): CA 54.376 54.376 55.034 -0.658 RESID 94 (K): CB 33.466 33.466 35.376 -1.910 RESID 94 (K): H 7.354 7.354 7.907 -0.553 RESID 95 (N): N 115.799 115.799 120.321 -4.522 RESID 95 (N): HA 4.482 4.482 4.808 -0.326 RESID 95 (N): CA 54.504 54.504 53.534 0.970 RESID 95 (N): CB 37.098 37.098 37.915 -0.817 RESID 95 (N): H 8.106 8.106 8.862 -0.756 RESID 96 (Q): N 113.336 113.336 117.326 -3.990 RESID 96 (Q): HA 5.210 5.210 5.061 0.149 RESID 96 (Q): CB 35.874 35.874 34.416 1.458 RESID 96 (Q): H 7.354 7.354 7.676 -0.322 RESID 97 (A): N 119.398 119.398 120.706 -1.308 RESID 97 (A): HA 4.925 4.925 5.112 -0.187 RESID 97 (A): CA 51.566 51.566 50.890 0.676 RESID 97 (A): CB 24.215 24.215 22.800 1.415 RESID 97 (A): H 8.647 8.647 8.210 0.437 RESID 98 (F): N 116.037 116.037 116.768 -0.731 RESID 98 (F): HA 5.837 5.837 5.763 0.074 RESID 98 (F): CA 55.795 55.795 56.711 -0.916 RESID 98 (F): CB 43.495 43.495 44.093 -0.598 RESID 98 (F): H 9.084 9.084 8.972 0.112 RESID 99 (I): N 118.305 118.305 113.792 4.513 RESID 99 (I): HA 4.764 4.764 4.901 -0.137 RESID 99 (I): CA 60.096 60.096 59.967 0.129 RESID 99 (I): CB 42.405 42.405 42.554 -0.149 RESID 99 (I): H 9.122 9.122 9.062 0.060 RESID 100 (E): N 127.259 127.259 122.264 4.995 RESID 100 (E): HA 5.036 5.036 5.074 -0.038 RESID 100 (E): CA 54.651 54.651 54.645 0.006 RESID 100 (E): CB 33.823 33.823 33.846 -0.023 RESID 100 (E): H 8.492 8.492 8.310 0.182 RESID 101 (M): N 123.186 123.186 125.077 -1.891 RESID 101 (M): HA 5.744 5.744 4.466 1.278 RESID 101 (M): CA 52.032 52.032 55.225 -3.193 RESID 101 (M): CB 32.623 32.623 33.925 -1.302 RESID 101 (M): H 8.879 8.879 8.772 0.107 RESID 102 (N): N 116.695 116.695 117.110 -0.415 RESID 102 (N): HA 4.392 4.392 4.698 -0.306 RESID 102 (N): CA 56.592 56.592 54.768 1.824 RESID 102 (N): CB 37.748 37.748 39.874 -2.126 RESID 102 (N): H 9.131 9.131 8.892 0.239 RESID 103 (T): N 104.623 104.623 110.502 -5.879 RESID 103 (T): HA 4.817 4.817 4.570 0.247 RESID 103 (T): CA 58.908 58.908 59.943 -1.035 RESID 103 (T): CB 72.994 72.994 72.317 0.677 RESID 103 (T): H 7.326 7.326 7.578 -0.252 RESID 104 (E): N 122.574 122.574 123.635 -1.061 RESID 104 (E): HA 3.933 3.933 3.994 -0.061 RESID 104 (E): CA 60.193 60.193 59.809 0.384 RESID 104 (E): CB 29.434 29.434 29.434 0.000 RESID 104 (E): H 9.370 9.370 9.097 0.273 RESID 105 (E): N 120.124 120.124 118.071 2.053 RESID 105 (E): HA 4.203 4.203 4.215 -0.012 RESID 105 (E): CA 60.277 60.277 58.741 1.536 RESID 105 (E): CB 29.233 29.233 29.167 0.066 RESID 105 (E): H 8.726 8.726 8.680 0.046 RESID 106 (A): N 124.279 124.279 123.109 1.170 RESID 106 (A): HA 4.282 4.282 4.502 -0.220 RESID 106 (A): CA 55.261 55.261 54.820 0.441 RESID 106 (A): CB 19.789 19.789 18.592 1.197 RESID 106 (A): H 8.367 8.367 8.070 0.297 RESID 107 (A): N 118.758 118.758 120.603 -1.845 RESID 107 (A): HA 4.071 4.071 4.130 -0.059 RESID 107 (A): CA 55.747 55.747 54.657 1.090 RESID 107 (A): CB 19.544 19.544 18.843 0.701 RESID 107 (A): H 7.457 7.457 7.989 -0.532 RESID 108 (N): N 116.774 116.774 116.895 -0.121 RESID 108 (N): HA 4.725 4.725 4.789 -0.064 RESID 108 (N): CB 39.644 39.644 38.500 1.144 RESID 108 (N): H 8.988 8.988 8.591 0.397 RESID 109 (T): N 116.907 116.907 116.845 0.062 RESID 109 (T): HA 3.959 3.959 4.099 -0.140 RESID 109 (T): CA 66.836 66.836 66.403 0.433 RESID 109 (T): CB 68.762 68.762 68.794 -0.032 RESID 109 (T): H 8.602 8.602 7.935 0.667 RESID 110 (M): N 123.180 123.180 122.110 1.070 RESID 110 (M): HA 2.229 2.229 2.546 -0.317 RESID 110 (M): CA 59.188 59.188 59.221 -0.033 RESID 110 (M): CB 32.869 32.869 32.213 0.656 RESID 110 (M): H 7.807 7.807 7.573 0.234 RESID 111 (V): N 118.497 118.497 117.679 0.818 RESID 111 (V): HA 3.315 3.315 3.567 -0.252 RESID 111 (V): CA 67.388 67.388 65.890 1.498 RESID 111 (V): CB 31.339 31.339 30.494 0.845 RESID 111 (V): H 8.292 8.292 7.779 0.513 RESID 112 (N): N 118.524 118.524 118.268 0.256 RESID 112 (N): HA 4.395 4.395 4.370 0.025 RESID 112 (N): CA 56.745 56.745 55.661 1.083 RESID 112 (N): CB 38.347 38.347 38.604 -0.257 RESID 112 (N): H 8.346 8.346 7.736 0.610 RESID 113 (Y): N 123.463 123.463 117.484 5.979 RESID 113 (Y): HA 4.102 4.102 4.299 -0.197 RESID 113 (Y): CA 62.422 62.422 60.602 1.820 RESID 113 (Y): CB 38.682 38.682 39.682 -1.000 RESID 113 (Y): H 8.316 8.316 7.400 0.916 RESID 114 (Y): N 116.024 116.024 117.518 -1.494 RESID 114 (Y): HA 5.264 5.264 4.768 0.496 RESID 114 (Y): CA 59.510 59.510 59.348 0.162 RESID 114 (Y): CB 37.319 37.319 37.450 -0.131 RESID 114 (Y): H 7.899 7.899 8.074 -0.175 RESID 115 (T): N 113.313 113.313 112.474 0.839 RESID 115 (T): HA 4.379 4.379 4.202 0.177 RESID 115 (T): CA 65.104 65.104 63.850 1.254 RESID 115 (T): CB 69.450 69.450 68.761 0.689 RESID 115 (T): H 7.654 7.654 8.202 -0.548 RESID 116 (S): N 116.083 116.083 114.726 1.357 RESID 116 (S): HA 4.577 4.577 4.642 -0.065 RESID 116 (S): CA 59.658 59.658 58.096 1.562 RESID 116 (S): CB 64.422 64.422 65.215 -0.793 RESID 116 (S): H 7.377 7.377 7.780 -0.403 RESID 117 (V): N 123.276 123.276 118.706 4.570 RESID 117 (V): HA 4.154 4.154 4.496 -0.342 RESID 117 (V): CA 61.222 61.222 60.422 0.800 RESID 117 (V): CB 33.310 33.310 35.563 -2.253 RESID 117 (V): H 7.710 7.710 7.352 0.358 RESID 118 (T): N 121.250 121.250 120.013 1.237 RESID 118 (T): HA 4.572 4.572 4.686 -0.114 RESID 118 (T): CA 60.999 60.999 59.294 1.706 RESID 118 (T): CB 70.259 70.259 69.300 0.959 RESID 118 (T): H 8.060 8.060 8.260 -0.200 RESID 119 (P): HA 4.550 4.550 4.492 0.058 RESID 119 (P): CA 62.447 62.447 62.402 0.045 RESID 119 (P): CB 30.587 30.587 32.122 -1.535 RESID 120 (V): N 117.709 117.709 119.096 -1.387 RESID 120 (V): HA 4.792 4.792 4.746 0.046 RESID 120 (V): CA 59.893 59.893 59.920 -0.027 RESID 120 (V): CB 36.046 36.046 34.787 1.259 RESID 120 (V): H 7.678 7.678 7.988 -0.310 RESID 121 (L): N 123.961 123.961 126.442 -2.481 RESID 121 (L): HA 4.614 4.614 4.744 -0.130 RESID 121 (L): CA 54.193 54.193 53.600 0.593 RESID 121 (L): CB 46.727 46.727 44.172 2.555 RESID 121 (L): H 8.483 8.483 8.594 -0.111 RESID 122 (R): N 121.964 121.964 124.578 -2.614 RESID 122 (R): HA 3.911 3.911 3.971 -0.060 RESID 122 (R): CA 56.814 56.814 57.142 -0.328 RESID 122 (R): CB 27.992 27.992 29.405 -1.413 RESID 122 (R): H 9.418 9.418 9.150 0.268 RESID 123 (G): N 102.866 102.866 102.327 0.539 RESID 123 (G): CA 45.564 45.564 44.866 0.698 RESID 123 (G): H 8.303 8.303 8.378 -0.075 RESID 124 (Q): N 122.073 122.073 120.253 1.820 RESID 124 (Q): HA 4.998 4.998 4.688 0.310 RESID 124 (Q): CA 52.147 52.147 52.213 -0.066 RESID 124 (Q): CB 30.878 30.878 29.961 0.917 RESID 124 (Q): H 8.005 8.005 7.986 0.019 RESID 125 (P): HA 4.862 4.862 5.210 -0.348 RESID 125 (P): CA 62.867 62.867 62.501 0.366 RESID 125 (P): CB 32.185 32.185 32.574 -0.389 RESID 126 (I): N 116.469 116.469 118.183 -1.714 RESID 126 (I): HA 4.572 4.572 4.308 0.264 RESID 126 (I): CA 59.106 59.106 58.677 0.429 RESID 126 (I): CB 39.955 39.955 41.297 -1.343 RESID 126 (I): H 7.609 7.609 8.389 -0.780 RESID 127 (Y): N 117.550 117.550 119.470 -1.920 RESID 127 (Y): HA 4.856 4.856 4.447 0.409 RESID 127 (Y): CA 56.912 56.912 58.840 -1.927 RESID 127 (Y): CB 41.047 41.047 39.064 1.983 RESID 127 (Y): H 7.580 7.580 8.096 -0.516 RESID 128 (I): N 122.996 122.996 121.201 1.795 RESID 128 (I): HA 4.807 4.807 4.904 -0.097 RESID 128 (I): CA 59.873 59.873 59.262 0.611 RESID 128 (I): CB 40.955 40.955 41.682 -0.727 RESID 128 (I): H 8.358 8.358 8.420 -0.062 RESID 129 (Q): HA 4.633 4.633 4.639 -0.006 RESID 129 (Q): CA 54.028 54.028 54.244 -0.216 RESID 130 (F): N 119.970 119.970 120.081 -0.111 RESID 130 (F): HA 4.729 4.729 4.874 -0.145 RESID 130 (F): CA 60.078 60.078 59.824 0.254 RESID 130 (F): CB 39.959 39.959 39.701 0.258 RESID 130 (F): H 8.854 8.854 8.706 0.148 RESID 131 (S): N 116.736 116.736 114.920 1.816 RESID 131 (S): HA 4.665 4.665 4.800 -0.135 RESID 131 (S): CA 55.140 55.140 56.055 -0.915 RESID 131 (S): H 9.125 9.125 8.301 0.824 RESID 132 (N): N 123.064 123.064 121.616 1.448 RESID 132 (N): HA 4.565 4.565 4.686 -0.121 RESID 132 (N): CB 38.317 38.317 38.757 -0.440 RESID 132 (N): H 8.756 8.756 8.716 0.040 RESID 133 (H): HA 4.416 4.416 4.535 -0.119 RESID 133 (H): CB 29.742 29.742 30.816 -1.074 RESID 133 (H): H 8.692 8.692 7.729 0.963 RESID 134 (K): N 121.215 121.215 122.562 -1.347 RESID 134 (K): HA 4.469 4.469 4.173 0.296 RESID 134 (K): CA 56.623 56.623 57.816 -1.193 RESID 134 (K): CB 33.037 33.037 33.078 -0.042 RESID 134 (K): H 8.768 8.768 8.781 -0.013 RESID 135 (E): N 114.817 114.817 111.945 2.872 RESID 135 (E): HA 4.308 4.308 4.576 -0.268 RESID 135 (E): CA 54.859 54.859 54.745 0.114 RESID 135 (E): CB 32.466 32.466 31.369 1.097 RESID 135 (E): H 7.691 7.691 7.672 0.019 RESID 136 (L): N 122.603 122.603 121.934 0.669 RESID 136 (L): HA 4.625 4.625 4.304 0.321 RESID 136 (L): CA 53.906 53.906 55.149 -1.243 RESID 136 (L): CB 43.531 43.531 41.547 1.984 RESID 136 (L): H 8.687 8.687 8.747 -0.060 RESID 137 (K): N 126.409 126.409 125.653 0.756 RESID 137 (K): HA 4.553 4.553 4.447 0.106 RESID 137 (K): CB 33.109 33.109 35.315 -2.206 RESID 137 (K): H 9.159 9.159 8.455 0.704 RESID 138 (T): HA 4.788 4.788 4.643 0.145 RESID 138 (T): CA 60.386 60.386 61.484 -1.098 RESID 138 (T): CB 70.443 70.443 70.515 -0.072 RESID 138 (T): H 8.675 8.675 8.013 0.662 RESID 139 (D): N 122.044 122.044 119.942 2.102 RESID 139 (D): HA 4.670 4.670 4.646 0.024 RESID 139 (D): CA 54.715 54.715 54.773 -0.058 RESID 139 (D): CB 41.346 41.346 40.767 0.579 RESID 139 (D): H 8.405 8.405 8.890 -0.485 RESID 140 (S): N 114.360 114.360 115.342 -0.982 RESID 140 (S): HA 4.489 4.489 4.343 0.146 RESID 140 (S): CA 58.300 58.300 58.981 -0.681 RESID 140 (S): CB 63.512 63.512 63.632 -0.119 RESID 140 (S): H 8.279 8.279 7.938 0.341 RESID 141 (S): N 115.696 115.696 116.340 -0.644 RESID 141 (S): HA 4.500 4.500 4.280 0.220 RESID 141 (S): CA 58.710 58.710 58.617 0.093 RESID 141 (S): CB 63.828 63.828 62.008 1.819 RESID 141 (S): H 8.106 8.106 8.315 -0.209 RESID 142 (P): HA 4.543 4.543 4.362 0.181 RESID 142 (P): CA 64.847 64.847 64.608 0.239 RESID 142 (P): CB 32.064 32.064 32.125 -0.061 RESID 143 (N): N 116.422 116.422 114.737 1.685 RESID 143 (N): HA 4.681 4.681 4.889 -0.208 RESID 143 (N): CA 54.616 54.616 53.342 1.274 RESID 143 (N): CB 38.645 38.645 38.843 -0.197 RESID 143 (N): H 8.381 8.381 8.439 -0.058 RESID 144 (Q): N 121.280 121.280 120.105 1.175 RESID 144 (Q): HA 4.402 4.402 4.235 0.167 RESID 144 (Q): CA 57.559 57.559 57.723 -0.164 RESID 144 (Q): CB 28.900 28.900 27.483 1.417 RESID 144 (Q): H 8.129 8.129 8.481 -0.352 RESID 145 (A): N 123.393 123.393 122.341 1.052 RESID 145 (A): HA 4.277 4.277 4.117 0.160 RESID 145 (A): CA 55.183 55.183 54.315 0.868 RESID 145 (A): CB 18.350 18.350 18.206 0.144 RESID 145 (A): H 8.333 8.333 8.358 -0.025 RESID 146 (R): N 118.694 118.694 118.106 0.588 RESID 146 (R): HA 4.246 4.246 4.278 -0.032 RESID 146 (R): CA 58.458 58.458 57.498 0.960 RESID 146 (R): CB 30.577 30.577 30.406 0.171 RESID 146 (R): H 8.039 8.039 7.627 0.412 RESID 147 (A): N 123.975 123.975 121.778 2.197 RESID 147 (A): HA 4.115 4.115 4.114 0.001 RESID 147 (A): CA 55.076 55.076 54.817 0.259 RESID 147 (A): CB 18.646 18.646 18.239 0.407 RESID 147 (A): H 7.927 7.927 7.993 -0.066 RESID 148 (Q): N 117.223 117.223 117.046 0.177 RESID 148 (Q): HA 4.150 4.150 4.119 0.031 RESID 148 (Q): CA 58.152 58.152 57.980 0.172 RESID 148 (Q): CB 28.690 28.690 28.774 -0.084 RESID 148 (Q): H 8.468 8.468 8.136 0.332 RESID 149 (A): N 122.546 122.546 120.239 2.307 RESID 149 (A): HA 4.261 4.261 4.400 -0.139 RESID 149 (A): CA 54.230 54.230 53.629 0.601 RESID 149 (A): CB 18.509 18.509 19.162 -0.653 RESID 149 (A): H 8.126 8.126 7.506 0.620 RESID 150 (A): N 122.015 122.015 121.989 0.026 RESID 150 (A): HA 4.273 4.273 4.085 0.188 RESID 150 (A): CA 54.206 54.206 54.417 -0.211 RESID 150 (A): CB 18.731 18.731 18.481 0.250 RESID 150 (A): H 7.871 7.871 7.895 -0.024 RESID 151 (L): N 119.651 119.651 117.465 2.186 RESID 151 (L): HA 4.164 4.164 3.960 0.204 RESID 151 (L): CA 57.144 57.144 56.689 0.455 RESID 151 (L): CB 42.148 42.148 41.831 0.317 RESID 151 (L): H 8.117 8.117 7.655 0.462 RESID 152 (Q): N 118.911 118.911 116.003 2.908 RESID 152 (Q): HA 4.237 4.237 4.081 0.156 RESID 152 (Q): CA 57.487 57.487 57.966 -0.479 RESID 152 (Q): CB 28.802 28.802 28.730 0.072 RESID 152 (Q): H 8.149 8.149 7.522 0.627 RESID 153 (A): N 122.168 122.168 120.300 1.868 RESID 153 (A): HA 4.295 4.295 4.224 0.071 RESID 153 (A): CA 53.784 53.784 53.820 -0.036 RESID 153 (A): CB 18.635 18.635 19.152 -0.517 RESID 153 (A): H 7.879 7.879 7.418 0.461 RESID 154 (V): N 115.440 115.440 111.021 4.419 RESID 154 (V): HA 4.172 4.172 4.163 0.009 RESID 154 (V): CA 63.139 63.139 62.928 0.211 RESID 154 (V): CB 32.383 32.383 32.874 -0.491 RESID 154 (V): H 7.651 7.651 7.139 0.512 RESID 155 (N): N 120.174 120.174 116.759 3.415 RESID 155 (N): HA 4.827 4.827 4.937 -0.110 RESID 155 (N): CA 53.906 53.906 53.408 0.498 RESID 155 (N): CB 39.085 39.085 40.868 -1.783 RESID 155 (N): H 8.178 8.178 7.965 0.213 RESID 156 (S): N 116.109 116.109 114.785 1.324 RESID 156 (S): HA 4.422 4.422 4.731 -0.309 RESID 156 (S): CA 59.160 59.160 57.972 1.188 RESID 156 (S): CB 63.767 63.767 65.610 -1.843 RESID 156 (S): H 8.276 8.276 7.662 0.614 RESID 157 (V): N 121.074 121.074 117.841 3.233 RESID 157 (V): HA 4.185 4.185 4.575 -0.390 RESID 157 (V): CA 62.718 62.718 61.049 1.669 RESID 157 (V): CB 32.638 32.638 34.815 -2.177 RESID 157 (V): H 7.964 7.964 8.013 -0.049 RESID 158 (Q): N 123.454 123.454 121.026 2.428 RESID 158 (Q): HA 4.414 4.414 4.201 0.213 RESID 158 (Q): CA 56.029 56.029 58.113 -2.084 RESID 158 (Q): CB 29.540 29.540 28.405 1.135 RESID 158 (Q): H 8.363 8.363 8.826 -0.463 RESID 159 (S): N 117.041 117.041 115.894 1.147 RESID 159 (S): HA 4.524 4.524 4.379 0.145 RESID 159 (S): CA 58.714 58.714 58.837 -0.123 RESID 159 (S): CB 63.767 63.767 62.809 0.958 RESID 159 (S): H 8.308 8.308 8.261 0.047 RESID 160 (G): N 110.469 110.469 109.278 1.191 RESID 160 (G): CA 45.520 45.520 45.660 -0.140 RESID 160 (G): H 8.375 8.375 7.827 0.548 RESID 161 (N): N 118.524 118.524 117.197 1.327 RESID 161 (N): HA 4.709 4.709 4.588 0.121 RESID 161 (N): CB 39.077 39.077 38.015 1.062 RESID 161 (N): H 8.295 8.295 7.595 0.700 RESID 162 (L): HA 4.395 4.395 4.381 0.014 RESID 162 (L): CA 55.363 55.363 54.718 0.645 RESID 162 (L): CB 42.458 42.458 41.479 0.979 RESID 162 (L): H 8.192 8.192 7.489 0.703 N HA C CA CB H RESID 44 (S): ----- -0.020 ----- 0.156 0.144 ----- RESID 45 (K): 0.386 -0.023 ----- 0.222 0.122 0.598 RESID 46 (K): -0.676 0.658 ----- 0.261 0.337 -0.432 RESID 47 (F): 6.288 0.380 ----- 0.793 1.615 0.657 RESID 48 (K): 1.593 -0.145 ----- 1.265 -0.785 -0.214 RESID 49 (G): 0.132 ----- ----- 0.378 ----- -0.259 RESID 50 (D): 1.264 -0.323 ----- 1.288 -0.331 -0.187 RESID 51 (S): 1.261 0.213 ----- -2.043 0.339 -0.880 RESID 52 (R): 4.773 0.058 ----- ----- 1.228 -0.211 RESID 53 (S): 0.083 -0.014 ----- 0.285 -0.571 0.483 RESID 54 (A): 0.793 0.005 ----- 0.366 0.723 -0.009 RESID 55 (G): -5.308 ----- ----- 0.406 ----- -0.370 RESID 56 (V): 4.491 -0.184 ----- 0.982 -1.498 0.323 RESID 57 (P): ----- 0.061 ----- 1.186 2.489 ----- RESID 58 (S): 0.460 -0.063 ----- -0.880 -0.082 -0.993 RESID 59 (R): 1.592 -0.434 ----- 3.102 1.628 -0.052 RESID 60 (V): -3.038 -0.121 ----- -0.799 -1.229 1.456 RESID 61 (I): 3.591 -0.046 ----- -0.907 -2.207 0.330 RESID 62 (H): 3.859 -0.125 ----- ----- 0.696 0.002 RESID 63 (I): 4.197 0.188 ----- 0.016 -0.931 0.265 RESID 64 (R): -1.524 -0.119 ----- -0.319 0.591 0.058 RESID 65 (K): -2.067 -0.087 ----- -0.378 -1.298 -0.020 RESID 66 (L): -6.593 -0.166 ----- 0.538 0.268 0.073 RESID 67 (P): ----- -0.006 ----- 0.151 ----- ----- RESID 68 (I): 0.936 -0.063 ----- 0.274 0.078 0.054 RESID 69 (D): -0.928 0.010 ----- -1.104 -0.733 0.075 RESID 70 (V): -1.802 -0.012 ----- -0.331 -1.536 -0.455 RESID 71 (T): -3.435 0.236 ----- -0.139 1.950 0.130 RESID 72 (E): 1.515 -0.243 ----- 2.298 -0.148 0.795 RESID 73 (G): -2.053 ----- ----- 0.863 ----- 0.886 RESID 74 (E): -0.506 -0.155 ----- 0.908 1.481 0.100 RESID 75 (V): -0.324 -0.226 ----- 0.852 -0.138 0.105 RESID 76 (I): 0.874 -0.225 ----- 2.053 0.234 1.185 RESID 77 (S): -3.111 -0.205 ----- 0.863 -0.096 -0.011 RESID 78 (L): 1.942 -0.334 ----- 0.233 1.212 -0.172 RESID 79 (G): -3.165 ----- ----- 0.616 ----- 0.027 RESID 80 (L): -2.378 -0.208 ----- 0.507 -0.156 -0.110 RESID 81 (P): ----- 0.015 ----- -0.491 -0.036 ----- RESID 82 (F): -4.474 -0.189 ----- 0.295 1.293 -0.118 RESID 83 (G): 1.603 ----- ----- 1.099 ----- 0.091 RESID 84 (K): -1.492 0.204 ----- -1.438 0.925 -0.922 RESID 85 (V): 2.998 0.103 ----- 1.207 -2.815 -0.167 RESID 86 (T): 0.127 -0.269 ----- 1.846 -1.944 0.433 RESID 87 (N): -2.360 -0.159 ----- 0.308 -1.352 0.127 RESID 88 (L): 0.584 -0.006 ----- -0.064 0.043 0.184 RESID 89 (L): -0.263 -0.026 ----- 0.300 -0.486 -0.350 RESID 90 (M): 1.714 0.161 ----- -0.124 0.871 0.589 RESID 91 (L): -3.623 0.136 ----- -0.233 -0.402 -0.448 RESID 92 (K): 3.796 -0.021 ----- 1.429 0.395 0.874 RESID 93 (G): 3.714 ----- ----- 1.143 ----- 0.684 RESID 94 (K): -3.628 -0.037 ----- -0.658 -1.910 -0.553 RESID 95 (N): -4.522 -0.326 ----- 0.970 -0.817 -0.756 RESID 96 (Q): -3.990 0.149 ----- ----- 1.458 -0.322 RESID 97 (A): -1.308 -0.187 ----- 0.676 1.415 0.437 RESID 98 (F): -0.731 0.074 ----- -0.916 -0.598 0.112 RESID 99 (I): 4.513 -0.137 ----- 0.129 -0.149 0.060 RESID 100 (E): 4.995 -0.038 ----- 0.006 -0.023 0.182 RESID 101 (M): -1.891 1.278 ----- -3.193 -1.302 0.107 RESID 102 (N): -0.415 -0.306 ----- 1.824 -2.126 0.239 RESID 103 (T): -5.879 0.247 ----- -1.035 0.677 -0.252 RESID 104 (E): -1.061 -0.061 ----- 0.384 0.000 0.273 RESID 105 (E): 2.053 -0.012 ----- 1.536 0.066 0.046 RESID 106 (A): 1.170 -0.220 ----- 0.441 1.197 0.297 RESID 107 (A): -1.845 -0.059 ----- 1.090 0.701 -0.532 RESID 108 (N): -0.121 -0.064 ----- ----- 1.144 0.397 RESID 109 (T): 0.062 -0.140 ----- 0.433 -0.032 0.667 RESID 110 (M): 1.070 -0.317 ----- -0.033 0.656 0.234 RESID 111 (V): 0.818 -0.252 ----- 1.498 0.845 0.513 RESID 112 (N): 0.256 0.025 ----- 1.083 -0.257 0.610 RESID 113 (Y): 5.979 -0.197 ----- 1.820 -1.000 0.916 RESID 114 (Y): -1.494 0.496 ----- 0.162 -0.131 -0.175 RESID 115 (T): 0.839 0.177 ----- 1.254 0.689 -0.548 RESID 116 (S): 1.357 -0.065 ----- 1.562 -0.793 -0.403 RESID 117 (V): 4.570 -0.342 ----- 0.800 -2.253 0.358 RESID 118 (T): 1.237 -0.114 ----- 1.706 0.959 -0.200 RESID 119 (P): ----- 0.058 ----- 0.045 -1.535 ----- RESID 120 (V): -1.387 0.046 ----- -0.027 1.259 -0.310 RESID 121 (L): -2.481 -0.130 ----- 0.593 2.555 -0.111 RESID 122 (R): -2.614 -0.060 ----- -0.328 -1.413 0.268 RESID 123 (G): 0.539 ----- ----- 0.698 ----- -0.075 RESID 124 (Q): 1.820 0.310 ----- -0.066 0.917 0.019 RESID 125 (P): ----- -0.348 ----- 0.366 -0.389 ----- RESID 126 (I): -1.714 0.264 ----- 0.429 -1.343 -0.780 RESID 127 (Y): -1.920 0.409 ----- -1.927 1.983 -0.516 RESID 128 (I): 1.795 -0.097 ----- 0.611 -0.727 -0.062 RESID 129 (Q): ----- -0.006 ----- -0.216 ----- ----- RESID 130 (F): -0.111 -0.145 ----- 0.254 0.258 0.148 RESID 131 (S): 1.816 -0.135 ----- -0.915 ----- 0.824 RESID 132 (N): 1.448 -0.121 ----- ----- -0.440 0.040 RESID 133 (H): ----- -0.119 ----- ----- -1.074 0.963 RESID 134 (K): -1.347 0.296 ----- -1.193 -0.042 -0.013 RESID 135 (E): 2.872 -0.268 ----- 0.114 1.097 0.019 RESID 136 (L): 0.669 0.321 ----- -1.243 1.984 -0.060 RESID 137 (K): 0.756 0.106 ----- ----- -2.206 0.704 RESID 138 (T): ----- 0.145 ----- -1.098 -0.072 0.662 RESID 139 (D): 2.102 0.024 ----- -0.058 0.579 -0.485 RESID 140 (S): -0.982 0.146 ----- -0.681 -0.119 0.341 RESID 141 (S): -0.644 0.220 ----- 0.093 1.819 -0.209 RESID 142 (P): ----- 0.181 ----- 0.239 -0.061 ----- RESID 143 (N): 1.685 -0.208 ----- 1.274 -0.197 -0.058 RESID 144 (Q): 1.175 0.167 ----- -0.164 1.417 -0.352 RESID 145 (A): 1.052 0.160 ----- 0.868 0.144 -0.025 RESID 146 (R): 0.588 -0.032 ----- 0.960 0.171 0.412 RESID 147 (A): 2.197 0.001 ----- 0.259 0.407 -0.066 RESID 148 (Q): 0.177 0.031 ----- 0.172 -0.084 0.332 RESID 149 (A): 2.307 -0.139 ----- 0.601 -0.653 0.620 RESID 150 (A): 0.026 0.188 ----- -0.211 0.250 -0.024 RESID 151 (L): 2.186 0.204 ----- 0.455 0.317 0.462 RESID 152 (Q): 2.908 0.156 ----- -0.479 0.072 0.627 RESID 153 (A): 1.868 0.071 ----- -0.036 -0.517 0.461 RESID 154 (V): 4.419 0.009 ----- 0.211 -0.491 0.512 RESID 155 (N): 3.415 -0.110 ----- 0.498 -1.783 0.213 RESID 156 (S): 1.324 -0.309 ----- 1.188 -1.843 0.614 RESID 157 (V): 3.233 -0.390 ----- 1.669 -2.177 -0.049 RESID 158 (Q): 2.428 0.213 ----- -2.084 1.135 -0.463 RESID 159 (S): 1.147 0.145 ----- -0.123 0.958 0.047 RESID 160 (G): 1.191 ----- ----- -0.140 ----- 0.548 RESID 161 (N): 1.327 0.121 ----- ----- 1.062 0.700 RESID 162 (L): ----- 0.014 ----- 0.645 0.979 0.703 DATA CS_STAT_INFO N RMS: 2.553 ppm Count: 109 Average Difference: -0.397 +/- 2.533 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 128 Average Difference: -0.008 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.998 ppm Count: 111 Average Difference: -0.289 +/- 0.959 ppm DATA CS_STAT_INFO CB RMS: 1.122 ppm Count: 109 Average Difference: 0.002 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 112 Average Difference: -0.114 +/- 0.454 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 43 (D): N 121.087 121.087 121.114 -0.027 RESID 43 (D): HA 4.685 4.685 4.601 0.084 RESID 43 (D): CB 41.399 41.399 41.514 -0.115 RESID 43 (D): H 8.570 8.570 8.430 0.140 RESID 44 (S): HA 4.431 4.431 4.275 0.156 RESID 44 (S): CA 59.142 59.142 60.181 -1.039 RESID 44 (S): CB 63.641 63.641 63.110 0.531 RESID 45 (K): N 122.562 122.562 119.694 2.868 RESID 45 (K): HA 4.300 4.300 4.444 -0.144 RESID 45 (K): CA 56.486 56.486 55.389 1.097 RESID 45 (K): CB 33.111 33.111 31.998 1.113 RESID 45 (K): H 8.244 8.244 7.928 0.316 RESID 46 (K): N 121.127 121.127 121.479 -0.352 RESID 46 (K): HA 4.306 4.306 4.028 0.278 RESID 46 (K): CA 56.900 56.900 57.465 -0.564 RESID 46 (K): CB 33.124 33.124 31.808 1.316 RESID 46 (K): H 8.047 8.047 7.288 0.759 RESID 47 (F): N 120.886 120.886 123.110 -2.224 RESID 47 (F): HA 4.654 4.654 4.554 0.100 RESID 47 (F): CA 57.787 57.787 57.546 0.241 RESID 47 (F): CB 39.565 39.565 40.532 -0.968 RESID 47 (F): H 8.164 8.164 8.304 -0.140 RESID 48 (K): N 123.526 123.526 121.736 1.790 RESID 48 (K): HA 4.342 4.342 4.398 -0.056 RESID 48 (K): CA 56.796 56.796 56.379 0.417 RESID 48 (K): CB 32.662 32.662 33.111 -0.450 RESID 48 (K): H 8.210 8.210 7.731 0.479 RESID 49 (G): N 109.273 109.273 109.721 -0.448 RESID 49 (G): CA 45.490 45.490 45.032 0.458 RESID 49 (G): H 7.874 7.874 8.105 -0.231 RESID 50 (D): N 120.470 120.470 119.107 1.363 RESID 50 (D): HA 4.692 4.692 4.805 -0.113 RESID 50 (D): CA 54.661 54.661 53.534 1.127 RESID 50 (D): CB 41.523 41.523 42.064 -0.541 RESID 50 (D): H 8.232 8.232 8.347 -0.115 RESID 51 (S): N 116.640 116.640 115.609 1.031 RESID 51 (S): HA 4.469 4.469 4.191 0.278 RESID 51 (S): CA 58.951 58.951 60.578 -1.627 RESID 51 (S): CB 63.803 63.803 63.489 0.314 RESID 51 (S): H 8.352 8.352 8.796 -0.444 RESID 52 (R): N 122.697 122.697 119.429 3.268 RESID 52 (R): HA 4.484 4.484 4.419 0.065 RESID 52 (R): CB 30.781 30.781 29.923 0.858 RESID 52 (R): H 8.365 8.365 8.153 0.212 RESID 53 (S): N 116.356 116.356 113.563 2.793 RESID 53 (S): HA 4.514 4.514 4.698 -0.184 RESID 53 (S): CA 58.530 58.530 56.993 1.537 RESID 53 (S): CB 63.965 63.965 66.583 -2.618 RESID 53 (S): H 8.223 8.223 7.756 0.467 RESID 54 (A): N 125.938 125.938 123.403 2.535 RESID 54 (A): HA 4.446 4.446 4.826 -0.380 RESID 54 (A): CA 52.866 52.866 51.904 0.962 RESID 54 (A): CB 19.507 19.507 19.657 -0.150 RESID 54 (A): H 8.299 8.299 8.105 0.194 RESID 55 (G): N 107.428 107.428 106.997 0.431 RESID 55 (G): CA 45.222 45.222 45.205 0.017 RESID 55 (G): H 8.288 8.288 8.673 -0.385 RESID 56 (V): N 120.989 120.989 117.739 3.250 RESID 56 (V): HA 4.325 4.325 3.988 0.337 RESID 56 (V): CA 59.819 59.819 60.734 -0.915 RESID 56 (V): CB 32.706 32.706 30.735 1.971 RESID 56 (V): H 7.907 7.907 7.222 0.685 RESID 57 (P): HA 4.532 4.532 4.579 -0.047 RESID 57 (P): CA 64.641 64.641 64.007 0.634 RESID 57 (P): CB 32.303 32.303 32.429 -0.126 RESID 58 (S): N 114.115 114.115 114.312 -0.197 RESID 58 (S): HA 4.627 4.627 4.340 0.287 RESID 58 (S): CA 55.867 55.867 57.988 -2.121 RESID 58 (S): CB 65.207 65.207 63.923 1.284 RESID 58 (S): H 6.755 6.755 7.703 -0.948 RESID 59 (R): N 119.824 119.824 120.823 -0.999 RESID 59 (R): HA 4.302 4.302 4.578 -0.276 RESID 59 (R): CA 57.805 57.805 55.645 2.160 RESID 59 (R): CB 31.074 31.074 29.743 1.331 RESID 59 (R): H 8.697 8.697 8.964 -0.267 RESID 60 (V): N 119.347 119.347 119.228 0.119 RESID 60 (V): HA 4.869 4.869 5.089 -0.220 RESID 60 (V): CA 61.650 61.650 61.373 0.277 RESID 60 (V): CB 32.124 32.124 34.336 -2.212 RESID 60 (V): H 8.803 8.803 7.410 1.393 RESID 61 (I): N 129.046 129.046 125.669 3.377 RESID 61 (I): HA 4.588 4.588 4.701 -0.113 RESID 61 (I): CA 59.142 59.142 60.046 -0.904 RESID 61 (I): CB 40.346 40.346 42.358 -2.013 RESID 61 (I): H 9.495 9.495 9.107 0.388 RESID 62 (H): N 128.103 128.103 124.756 3.347 RESID 62 (H): HA 5.024 5.024 5.494 -0.470 RESID 62 (H): CB 34.318 34.318 33.776 0.542 RESID 62 (H): H 9.304 9.304 9.296 0.008 RESID 63 (I): N 127.360 127.360 121.593 5.767 RESID 63 (I): HA 4.783 4.783 4.582 0.201 RESID 63 (I): CA 59.605 59.605 58.597 1.008 RESID 63 (I): CB 40.247 40.247 40.920 -0.673 RESID 63 (I): H 8.587 8.587 7.804 0.783 RESID 64 (R): N 122.183 122.183 122.404 -0.221 RESID 64 (R): HA 4.866 4.866 4.855 0.011 RESID 64 (R): CA 53.976 53.976 54.859 -0.883 RESID 64 (R): CB 34.097 34.097 34.312 -0.215 RESID 64 (R): H 8.607 8.607 8.559 0.048 RESID 65 (K): N 114.245 114.245 119.071 -4.826 RESID 65 (K): HA 3.837 3.837 3.885 -0.048 RESID 65 (K): CA 56.689 56.689 57.275 -0.586 RESID 65 (K): CB 29.283 29.283 30.530 -1.247 RESID 65 (K): H 8.468 8.468 8.355 0.113 RESID 66 (L): N 115.973 115.973 121.915 -5.942 RESID 66 (L): HA 4.104 4.104 4.168 -0.064 RESID 66 (L): CA 53.570 53.570 54.529 -0.959 RESID 66 (L): CB 41.907 41.907 42.744 -0.837 RESID 66 (L): H 7.784 7.784 7.637 0.147 RESID 67 (P): HA 4.517 4.517 4.447 0.070 RESID 67 (P): CA 62.355 62.355 62.598 -0.243 RESID 68 (I): N 121.007 121.007 120.226 0.781 RESID 68 (I): HA 3.922 3.922 4.063 -0.141 RESID 68 (I): CA 63.187 63.187 62.936 0.251 RESID 68 (I): CB 38.439 38.439 38.603 -0.165 RESID 68 (I): H 8.387 8.387 8.186 0.201 RESID 69 (D): N 117.859 117.859 118.413 -0.554 RESID 69 (D): HA 4.578 4.578 4.519 0.059 RESID 69 (D): CA 53.588 53.588 55.039 -1.451 RESID 69 (D): CB 39.613 39.613 39.893 -0.280 RESID 69 (D): H 8.363 8.363 8.399 -0.036 RESID 70 (V): N 117.787 117.787 120.150 -2.363 RESID 70 (V): HA 4.051 4.051 4.031 0.020 RESID 70 (V): CA 62.118 62.118 62.516 -0.398 RESID 70 (V): CB 32.002 32.002 33.260 -1.258 RESID 70 (V): H 7.002 7.002 7.349 -0.347 RESID 71 (T): N 115.673 115.673 119.726 -4.053 RESID 71 (T): HA 4.700 4.700 4.421 0.279 RESID 71 (T): CA 60.279 60.279 61.837 -1.558 RESID 71 (T): CB 72.639 72.639 70.150 2.489 RESID 71 (T): H 8.138 8.138 8.160 -0.022 RESID 72 (E): N 121.506 121.506 119.787 1.719 RESID 72 (E): HA 3.951 3.951 4.363 -0.412 RESID 72 (E): CA 61.505 61.505 58.164 3.341 RESID 72 (E): CB 29.110 29.110 29.330 -0.220 RESID 72 (E): H 9.653 9.653 8.728 0.925 RESID 73 (G): N 104.499 104.499 107.305 -2.806 RESID 73 (G): CA 47.190 47.190 45.714 1.476 RESID 73 (G): H 8.802 8.802 7.843 0.959 RESID 74 (E): N 121.341 121.341 122.330 -0.989 RESID 74 (E): HA 4.021 4.021 4.151 -0.130 RESID 74 (E): CA 59.269 59.269 58.568 0.701 RESID 74 (E): CB 30.860 30.860 29.616 1.244 RESID 74 (E): H 7.631 7.631 7.923 -0.292 RESID 75 (V): N 119.029 119.029 119.043 -0.014 RESID 75 (V): HA 3.503 3.503 3.772 -0.269 RESID 75 (V): CA 66.940 66.940 65.219 1.721 RESID 75 (V): CB 31.332 31.332 31.914 -0.582 RESID 75 (V): H 7.454 7.454 7.284 0.170 RESID 76 (I): N 118.098 118.098 116.024 2.074 RESID 76 (I): HA 3.591 3.591 3.919 -0.328 RESID 76 (I): CA 66.091 66.091 63.325 2.766 RESID 76 (I): CB 38.465 38.465 38.130 0.335 RESID 76 (I): H 8.381 8.381 7.400 0.981 RESID 77 (S): N 113.730 113.730 117.163 -3.433 RESID 77 (S): HA 4.101 4.101 4.292 -0.191 RESID 77 (S): CA 62.431 62.431 61.654 0.777 RESID 77 (S): CB 63.006 63.006 63.061 -0.055 RESID 77 (S): H 7.890 7.890 7.976 -0.086 RESID 78 (L): N 119.724 119.724 116.423 3.301 RESID 78 (L): HA 4.342 4.342 4.528 -0.186 RESID 78 (L): CA 56.973 56.973 56.491 0.482 RESID 78 (L): CB 42.811 42.811 41.773 1.038 RESID 78 (L): H 7.518 7.518 7.515 0.003 RESID 79 (G): N 102.110 102.110 104.106 -1.996 RESID 79 (G): CA 46.081 46.081 44.757 1.324 RESID 79 (G): H 7.949 7.949 7.772 0.177 RESID 80 (L): N 119.851 119.851 122.899 -3.048 RESID 80 (L): HA 4.661 4.661 4.810 -0.149 RESID 80 (L): CA 57.847 57.847 57.838 0.009 RESID 80 (L): CB 40.388 40.388 40.482 -0.094 RESID 80 (L): H 7.163 7.163 7.320 -0.157 RESID 81 (P): HA 4.127 4.127 4.130 -0.003 RESID 81 (P): CA 64.817 64.817 64.977 -0.160 RESID 81 (P): CB 30.745 30.745 30.878 -0.133 RESID 82 (F): N 112.312 112.312 116.274 -3.962 RESID 82 (F): HA 4.491 4.491 4.684 -0.193 RESID 82 (F): CA 58.225 58.225 58.047 0.178 RESID 82 (F): CB 40.814 40.814 40.454 0.360 RESID 82 (F): H 7.780 7.780 7.271 0.509 RESID 83 (G): N 106.373 106.373 104.580 1.793 RESID 83 (G): CA 45.626 45.626 44.787 0.839 RESID 83 (G): H 7.619 7.619 7.484 0.135 RESID 84 (K): N 118.665 118.665 121.928 -3.263 RESID 84 (K): HA 4.495 4.495 4.345 0.150 RESID 84 (K): CA 55.108 55.108 55.581 -0.473 RESID 84 (K): CB 34.061 34.061 32.572 1.489 RESID 84 (K): H 7.477 7.477 8.438 -0.961 RESID 85 (V): N 126.117 126.117 127.908 -1.791 RESID 85 (V): HA 4.669 4.669 4.126 0.543 RESID 85 (V): CA 61.950 61.950 63.257 -1.307 RESID 85 (V): CB 32.297 32.297 32.544 -0.247 RESID 85 (V): H 8.229 8.229 8.632 -0.403 RESID 86 (T): N 119.090 119.090 120.492 -1.402 RESID 86 (T): HA 4.322 4.322 4.587 -0.265 RESID 86 (T): CA 62.949 62.949 61.204 1.745 RESID 86 (T): CB 68.640 68.640 69.997 -1.357 RESID 86 (T): H 9.217 9.217 8.944 0.273 RESID 87 (N): N 117.616 117.616 118.189 -0.573 RESID 87 (N): HA 4.837 4.837 4.965 -0.128 RESID 87 (N): CA 52.570 52.570 52.990 -0.420 RESID 87 (N): CB 41.273 41.273 41.550 -0.277 RESID 87 (N): H 7.933 7.933 7.947 -0.014 RESID 88 (L): N 121.922 121.922 122.069 -0.147 RESID 88 (L): HA 4.994 4.994 4.931 0.063 RESID 88 (L): CA 54.684 54.684 55.397 -0.713 RESID 88 (L): CB 46.206 46.206 45.547 0.659 RESID 88 (L): H 8.571 8.571 8.422 0.149 RESID 89 (L): N 125.206 125.206 125.491 -0.285 RESID 89 (L): HA 4.831 4.831 4.846 -0.015 RESID 89 (L): CA 54.525 54.525 54.489 0.036 RESID 89 (L): CB 45.934 45.934 46.046 -0.112 RESID 89 (L): H 8.868 8.868 9.107 -0.239 RESID 90 (M): N 126.444 126.444 124.437 2.007 RESID 90 (M): HA 4.774 4.774 4.613 0.161 RESID 90 (M): CA 54.733 54.733 54.880 -0.147 RESID 90 (M): CB 33.348 33.348 32.778 0.570 RESID 90 (M): H 9.340 9.340 8.659 0.681 RESID 91 (L): N 126.055 126.055 128.327 -2.272 RESID 91 (L): HA 4.759 4.759 4.541 0.218 RESID 91 (L): CA 52.898 52.898 53.270 -0.372 RESID 91 (L): CB 40.799 40.799 41.854 -1.055 RESID 91 (L): H 8.395 8.395 8.672 -0.277 RESID 92 (K): N 124.396 124.396 120.789 3.607 RESID 92 (K): HA 4.109 4.109 4.098 0.011 RESID 92 (K): CA 59.587 59.587 57.575 2.012 RESID 92 (K): CB 32.239 32.239 32.414 -0.175 RESID 92 (K): H 8.366 8.366 7.388 0.978 RESID 93 (G): N 108.853 108.853 109.060 -0.207 RESID 93 (G): CA 45.968 45.968 45.059 0.909 RESID 93 (G): H 8.939 8.939 8.607 0.332 RESID 94 (K): N 115.629 115.629 120.137 -4.508 RESID 94 (K): HA 4.499 4.499 4.583 -0.084 RESID 94 (K): CA 54.376 54.376 54.425 -0.049 RESID 94 (K): CB 33.466 33.466 35.007 -1.541 RESID 94 (K): H 7.354 7.354 7.809 -0.455 RESID 95 (N): N 115.799 115.799 121.866 -6.067 RESID 95 (N): HA 4.482 4.482 4.752 -0.270 RESID 95 (N): CA 54.504 54.504 53.642 0.862 RESID 95 (N): CB 37.098 37.098 37.996 -0.898 RESID 95 (N): H 8.106 8.106 8.928 -0.822 RESID 96 (Q): N 113.336 113.336 117.232 -3.896 RESID 96 (Q): HA 5.210 5.210 4.745 0.465 RESID 96 (Q): CB 35.874 35.874 34.164 1.710 RESID 96 (Q): H 7.354 7.354 7.653 -0.299 RESID 97 (A): N 119.398 119.398 120.535 -1.137 RESID 97 (A): HA 4.925 4.925 4.766 0.159 RESID 97 (A): CA 51.566 51.566 50.396 1.170 RESID 97 (A): CB 24.215 24.215 22.705 1.510 RESID 97 (A): H 8.647 8.647 7.719 0.928 RESID 98 (F): N 116.037 116.037 116.702 -0.665 RESID 98 (F): HA 5.837 5.837 5.681 0.156 RESID 98 (F): CA 55.795 55.795 56.999 -1.204 RESID 98 (F): CB 43.495 43.495 43.715 -0.220 RESID 98 (F): H 9.084 9.084 8.055 1.029 RESID 99 (I): N 118.305 118.305 114.943 3.362 RESID 99 (I): HA 4.764 4.764 4.855 -0.091 RESID 99 (I): CA 60.096 60.096 59.988 0.108 RESID 99 (I): CB 42.405 42.405 42.276 0.129 RESID 99 (I): H 9.122 9.122 8.791 0.331 RESID 100 (E): N 127.259 127.259 123.259 4.000 RESID 100 (E): HA 5.036 5.036 5.101 -0.065 RESID 100 (E): CA 54.651 54.651 54.569 0.082 RESID 100 (E): CB 33.823 33.823 33.617 0.207 RESID 100 (E): H 8.492 8.492 8.205 0.287 RESID 101 (M): N 123.186 123.186 125.218 -2.032 RESID 101 (M): HA 5.744 5.744 4.815 0.929 RESID 101 (M): CA 52.032 52.032 54.358 -2.325 RESID 101 (M): CB 32.623 32.623 34.551 -1.928 RESID 101 (M): H 8.879 8.879 9.012 -0.133 RESID 102 (N): N 116.695 116.695 120.606 -3.911 RESID 102 (N): HA 4.392 4.392 4.640 -0.248 RESID 102 (N): CA 56.592 56.592 55.236 1.356 RESID 102 (N): CB 37.748 37.748 39.841 -2.093 RESID 102 (N): H 9.131 9.131 9.024 0.107 RESID 103 (T): N 104.623 104.623 109.519 -4.896 RESID 103 (T): HA 4.817 4.817 4.586 0.231 RESID 103 (T): CA 58.908 58.908 59.736 -0.828 RESID 103 (T): CB 72.994 72.994 72.003 0.991 RESID 103 (T): H 7.326 7.326 7.623 -0.297 RESID 104 (E): N 122.574 122.574 124.327 -1.753 RESID 104 (E): HA 3.933 3.933 3.967 -0.034 RESID 104 (E): CA 60.193 60.193 59.973 0.220 RESID 104 (E): CB 29.434 29.434 29.460 -0.027 RESID 104 (E): H 9.370 9.370 9.112 0.258 RESID 105 (E): N 120.124 120.124 118.033 2.091 RESID 105 (E): HA 4.203 4.203 4.149 0.054 RESID 105 (E): CA 60.277 60.277 58.955 1.322 RESID 105 (E): CB 29.233 29.233 29.085 0.147 RESID 105 (E): H 8.726 8.726 8.622 0.104 RESID 106 (A): N 124.279 124.279 123.237 1.042 RESID 106 (A): HA 4.282 4.282 4.486 -0.204 RESID 106 (A): CA 55.261 55.261 54.825 0.436 RESID 106 (A): CB 19.789 19.789 18.527 1.262 RESID 106 (A): H 8.367 8.367 8.182 0.185 RESID 107 (A): N 118.758 118.758 120.967 -2.209 RESID 107 (A): HA 4.071 4.071 4.109 -0.038 RESID 107 (A): CA 55.747 55.747 54.827 0.920 RESID 107 (A): CB 19.544 19.544 18.782 0.762 RESID 107 (A): H 7.457 7.457 7.898 -0.441 RESID 108 (N): N 116.774 116.774 116.784 -0.010 RESID 108 (N): HA 4.725 4.725 4.804 -0.079 RESID 108 (N): CB 39.644 39.644 38.519 1.125 RESID 108 (N): H 8.988 8.988 8.542 0.446 RESID 109 (T): N 116.907 116.907 116.923 -0.016 RESID 109 (T): HA 3.959 3.959 4.087 -0.128 RESID 109 (T): CA 66.836 66.836 66.508 0.328 RESID 109 (T): CB 68.762 68.762 68.766 -0.004 RESID 109 (T): H 8.602 8.602 8.223 0.379 RESID 110 (M): N 123.180 123.180 122.303 0.877 RESID 110 (M): HA 2.229 2.229 2.806 -0.577 RESID 110 (M): CA 59.188 59.188 59.323 -0.135 RESID 110 (M): CB 32.869 32.869 32.203 0.666 RESID 110 (M): H 7.807 7.807 7.717 0.090 RESID 111 (V): N 118.497 118.497 118.168 0.329 RESID 111 (V): HA 3.315 3.315 3.546 -0.231 RESID 111 (V): CA 67.388 67.388 66.393 0.995 RESID 111 (V): CB 31.339 31.339 31.049 0.290 RESID 111 (V): H 8.292 8.292 7.729 0.563 RESID 112 (N): N 118.524 118.524 117.401 1.123 RESID 112 (N): HA 4.395 4.395 4.484 -0.089 RESID 112 (N): CA 56.745 56.745 55.535 1.210 RESID 112 (N): CB 38.347 38.347 38.585 -0.238 RESID 112 (N): H 8.346 8.346 7.945 0.401 RESID 113 (Y): N 123.463 123.463 119.299 4.164 RESID 113 (Y): HA 4.102 4.102 4.349 -0.247 RESID 113 (Y): CA 62.422 62.422 61.403 1.019 RESID 113 (Y): CB 38.682 38.682 39.585 -0.903 RESID 113 (Y): H 8.316 8.316 7.478 0.838 RESID 114 (Y): N 116.024 116.024 117.246 -1.222 RESID 114 (Y): HA 5.264 5.264 4.708 0.556 RESID 114 (Y): CA 59.510 59.510 59.081 0.429 RESID 114 (Y): CB 37.319 37.319 37.544 -0.225 RESID 114 (Y): H 7.899 7.899 7.993 -0.094 RESID 115 (T): N 113.313 113.313 112.034 1.279 RESID 115 (T): HA 4.379 4.379 4.226 0.153 RESID 115 (T): CA 65.104 65.104 64.029 1.075 RESID 115 (T): CB 69.450 69.450 68.783 0.667 RESID 115 (T): H 7.654 7.654 8.181 -0.527 RESID 116 (S): N 116.083 116.083 115.514 0.569 RESID 116 (S): HA 4.577 4.577 4.675 -0.098 RESID 116 (S): CA 59.658 59.658 58.559 1.099 RESID 116 (S): CB 64.422 64.422 65.850 -1.428 RESID 116 (S): H 7.377 7.377 7.785 -0.408 RESID 117 (V): N 123.276 123.276 118.657 4.619 RESID 117 (V): HA 4.154 4.154 4.524 -0.370 RESID 117 (V): CA 61.222 61.222 60.515 0.707 RESID 117 (V): CB 33.310 33.310 35.053 -1.743 RESID 117 (V): H 7.710 7.710 7.330 0.380 RESID 118 (T): N 121.250 121.250 117.987 3.263 RESID 118 (T): HA 4.572 4.572 4.648 -0.076 RESID 118 (T): CA 60.999 60.999 59.757 1.242 RESID 118 (T): CB 70.259 70.259 68.587 1.673 RESID 118 (T): H 8.060 8.060 8.327 -0.267 RESID 119 (P): HA 4.550 4.550 4.420 0.130 RESID 119 (P): CA 62.447 62.447 62.426 0.021 RESID 119 (P): CB 30.587 30.587 32.063 -1.476 RESID 120 (V): N 117.709 117.709 119.931 -2.222 RESID 120 (V): HA 4.792 4.792 4.422 0.370 RESID 120 (V): CA 59.893 59.893 61.282 -1.389 RESID 120 (V): CB 36.046 36.046 34.259 1.787 RESID 120 (V): H 7.678 7.678 8.278 -0.600 RESID 121 (L): N 123.961 123.961 126.182 -2.221 RESID 121 (L): HA 4.614 4.614 4.899 -0.285 RESID 121 (L): CA 54.193 54.193 53.515 0.678 RESID 121 (L): CB 46.727 46.727 43.867 2.860 RESID 121 (L): H 8.483 8.483 8.615 -0.132 RESID 122 (R): N 121.964 121.964 125.976 -4.012 RESID 122 (R): HA 3.911 3.911 3.896 0.015 RESID 122 (R): CA 56.814 56.814 57.483 -0.669 RESID 122 (R): CB 27.992 27.992 29.246 -1.254 RESID 122 (R): H 9.418 9.418 9.664 -0.246 RESID 123 (G): N 102.866 102.866 103.064 -0.198 RESID 123 (G): CA 45.564 45.564 44.862 0.702 RESID 123 (G): H 8.303 8.303 8.520 -0.217 RESID 124 (Q): N 122.073 122.073 120.648 1.425 RESID 124 (Q): HA 4.998 4.998 4.699 0.299 RESID 124 (Q): CA 52.147 52.147 52.311 -0.164 RESID 124 (Q): CB 30.878 30.878 29.821 1.057 RESID 124 (Q): H 8.005 8.005 8.123 -0.118 RESID 125 (P): HA 4.862 4.862 5.282 -0.420 RESID 125 (P): CA 62.867 62.867 62.595 0.272 RESID 125 (P): CB 32.185 32.185 32.563 -0.378 RESID 126 (I): N 116.469 116.469 116.791 -0.322 RESID 126 (I): HA 4.572 4.572 4.315 0.257 RESID 126 (I): CA 59.106 59.106 58.790 0.316 RESID 126 (I): CB 39.955 39.955 40.239 -0.284 RESID 126 (I): H 7.609 7.609 7.894 -0.285 RESID 127 (Y): N 117.550 117.550 119.048 -1.498 RESID 127 (Y): HA 4.856 4.856 4.470 0.386 RESID 127 (Y): CA 56.912 56.912 58.693 -1.781 RESID 127 (Y): CB 41.047 41.047 39.312 1.735 RESID 127 (Y): H 7.580 7.580 7.864 -0.284 RESID 128 (I): N 122.996 122.996 119.659 3.337 RESID 128 (I): HA 4.807 4.807 4.774 0.033 RESID 128 (I): CA 59.873 59.873 59.683 0.190 RESID 128 (I): CB 40.955 40.955 41.337 -0.382 RESID 128 (I): H 8.358 8.358 8.489 -0.131 RESID 129 (Q): HA 4.633 4.633 4.769 -0.136 RESID 129 (Q): CA 54.028 54.028 53.495 0.533 RESID 130 (F): N 119.970 119.970 120.075 -0.105 RESID 130 (F): HA 4.729 4.729 4.623 0.106 RESID 130 (F): CA 60.078 60.078 59.459 0.619 RESID 130 (F): CB 39.959 39.959 39.498 0.461 RESID 130 (F): H 8.854 8.854 8.732 0.122 RESID 131 (S): N 116.736 116.736 117.045 -0.309 RESID 131 (S): HA 4.665 4.665 4.682 -0.017 RESID 131 (S): CA 55.140 55.140 57.443 -2.303 RESID 131 (S): H 9.125 9.125 8.353 0.772 RESID 132 (N): N 123.064 123.064 122.117 0.947 RESID 132 (N): HA 4.565 4.565 4.636 -0.071 RESID 132 (N): CB 38.317 38.317 38.675 -0.358 RESID 132 (N): H 8.756 8.756 8.739 0.017 RESID 133 (H): HA 4.416 4.416 4.581 -0.165 RESID 133 (H): CB 29.742 29.742 30.318 -0.576 RESID 133 (H): H 8.692 8.692 7.608 1.084 RESID 134 (K): N 121.215 121.215 120.415 0.800 RESID 134 (K): HA 4.469 4.469 4.370 0.099 RESID 134 (K): CA 56.623 56.623 56.760 -0.137 RESID 134 (K): CB 33.037 33.037 33.027 0.010 RESID 134 (K): H 8.768 8.768 8.543 0.225 RESID 135 (E): N 114.817 114.817 114.049 0.768 RESID 135 (E): HA 4.308 4.308 4.799 -0.491 RESID 135 (E): CA 54.859 54.859 55.092 -0.233 RESID 135 (E): CB 32.466 32.466 32.209 0.257 RESID 135 (E): H 7.691 7.691 7.547 0.144 RESID 136 (L): N 122.603 122.603 122.025 0.578 RESID 136 (L): HA 4.625 4.625 4.454 0.171 RESID 136 (L): CA 53.906 53.906 54.495 -0.589 RESID 136 (L): CB 43.531 43.531 42.475 1.056 RESID 136 (L): H 8.687 8.687 8.931 -0.244 RESID 137 (K): N 126.409 126.409 125.434 0.975 RESID 137 (K): HA 4.553 4.553 4.479 0.074 RESID 137 (K): CB 33.109 33.109 34.509 -1.400 RESID 137 (K): H 9.159 9.159 8.467 0.692 RESID 138 (T): HA 4.788 4.788 4.416 0.372 RESID 138 (T): CA 60.386 60.386 62.959 -2.573 RESID 138 (T): CB 70.443 70.443 69.379 1.064 RESID 138 (T): H 8.675 8.675 8.442 0.233 RESID 139 (D): N 122.044 122.044 123.422 -1.378 RESID 139 (D): HA 4.670 4.670 4.787 -0.117 RESID 139 (D): CA 54.715 54.715 54.857 -0.142 RESID 139 (D): CB 41.346 41.346 41.241 0.105 RESID 139 (D): H 8.405 8.405 8.597 -0.192 RESID 140 (S): N 114.360 114.360 113.000 1.360 RESID 140 (S): HA 4.489 4.489 4.481 0.008 RESID 140 (S): CA 58.300 58.300 58.151 0.149 RESID 140 (S): CB 63.512 63.512 63.584 -0.072 RESID 140 (S): H 8.279 8.279 7.986 0.293 RESID 141 (S): N 115.696 115.696 120.077 -4.381 RESID 141 (S): HA 4.500 4.500 4.716 -0.216 RESID 141 (S): CA 58.710 58.710 55.662 3.048 RESID 141 (S): CB 63.828 63.828 64.130 -0.302 RESID 141 (S): H 8.106 8.106 8.061 0.045 RESID 142 (P): HA 4.543 4.543 4.523 0.020 RESID 142 (P): CA 64.847 64.847 63.738 1.109 RESID 142 (P): CB 32.064 32.064 31.838 0.226 RESID 143 (N): N 116.422 116.422 119.054 -2.632 RESID 143 (N): HA 4.681 4.681 4.510 0.171 RESID 143 (N): CA 54.616 54.616 54.974 -0.358 RESID 143 (N): CB 38.645 38.645 37.829 0.816 RESID 143 (N): H 8.381 8.381 8.244 0.137 RESID 144 (Q): N 121.280 121.280 118.039 3.241 RESID 144 (Q): HA 4.402 4.402 4.281 0.121 RESID 144 (Q): CA 57.559 57.559 57.136 0.423 RESID 144 (Q): CB 28.900 28.900 27.813 1.087 RESID 144 (Q): H 8.129 8.129 7.555 0.574 RESID 145 (A): N 123.393 123.393 123.115 0.278 RESID 145 (A): HA 4.277 4.277 4.173 0.104 RESID 145 (A): CA 55.183 55.183 54.243 0.940 RESID 145 (A): CB 18.350 18.350 18.403 -0.053 RESID 145 (A): H 8.333 8.333 8.031 0.302 RESID 146 (R): N 118.694 118.694 115.276 3.418 RESID 146 (R): HA 4.246 4.246 4.483 -0.237 RESID 146 (R): CA 58.458 58.458 56.506 1.952 RESID 146 (R): CB 30.577 30.577 31.244 -0.667 RESID 146 (R): H 8.039 8.039 7.771 0.268 RESID 147 (A): N 123.975 123.975 123.198 0.777 RESID 147 (A): HA 4.115 4.115 4.186 -0.071 RESID 147 (A): CA 55.076 55.076 55.039 0.037 RESID 147 (A): CB 18.646 18.646 18.594 0.052 RESID 147 (A): H 7.927 7.927 7.967 -0.040 RESID 148 (Q): N 117.223 117.223 118.397 -1.174 RESID 148 (Q): HA 4.150 4.150 4.093 0.057 RESID 148 (Q): CA 58.152 58.152 58.294 -0.142 RESID 148 (Q): CB 28.690 28.690 28.781 -0.091 RESID 148 (Q): H 8.468 8.468 7.908 0.560 RESID 149 (A): N 122.546 122.546 120.435 2.111 RESID 149 (A): HA 4.261 4.261 4.343 -0.082 RESID 149 (A): CA 54.230 54.230 53.777 0.453 RESID 149 (A): CB 18.509 18.509 18.527 -0.018 RESID 149 (A): H 8.126 8.126 8.104 0.022 RESID 150 (A): N 122.015 122.015 121.668 0.347 RESID 150 (A): HA 4.273 4.273 4.060 0.213 RESID 150 (A): CA 54.206 54.206 54.450 -0.244 RESID 150 (A): CB 18.731 18.731 18.465 0.266 RESID 150 (A): H 7.871 7.871 8.055 -0.183 RESID 151 (L): N 119.651 119.651 116.983 2.668 RESID 151 (L): HA 4.164 4.164 3.946 0.218 RESID 151 (L): CA 57.144 57.144 56.682 0.462 RESID 151 (L): CB 42.148 42.148 41.840 0.307 RESID 151 (L): H 8.117 8.117 7.709 0.408 RESID 152 (Q): N 118.911 118.911 117.007 1.904 RESID 152 (Q): HA 4.237 4.237 4.082 0.155 RESID 152 (Q): CA 57.487 57.487 58.008 -0.521 RESID 152 (Q): CB 28.802 28.802 28.472 0.330 RESID 152 (Q): H 8.149 8.149 7.622 0.526 RESID 153 (A): N 122.168 122.168 120.867 1.301 RESID 153 (A): HA 4.295 4.295 4.244 0.051 RESID 153 (A): CA 53.784 53.784 54.247 -0.463 RESID 153 (A): CB 18.635 18.635 18.980 -0.345 RESID 153 (A): H 7.879 7.879 7.488 0.391 RESID 154 (V): N 115.440 115.440 112.581 2.859 RESID 154 (V): HA 4.172 4.172 4.034 0.138 RESID 154 (V): CA 63.139 63.139 63.295 -0.156 RESID 154 (V): CB 32.383 32.383 31.988 0.395 RESID 154 (V): H 7.651 7.651 7.177 0.474 RESID 155 (N): N 120.174 120.174 116.596 3.578 RESID 155 (N): HA 4.827 4.827 4.800 0.027 RESID 155 (N): CA 53.906 53.906 53.268 0.638 RESID 155 (N): CB 39.085 39.085 39.650 -0.565 RESID 155 (N): H 8.178 8.178 7.703 0.475 RESID 156 (S): N 116.109 116.109 116.189 -0.080 RESID 156 (S): HA 4.422 4.422 4.470 -0.048 RESID 156 (S): CA 59.160 59.160 59.108 0.052 RESID 156 (S): CB 63.767 63.767 63.987 -0.220 RESID 156 (S): H 8.276 8.276 7.712 0.564 RESID 157 (V): N 121.074 121.074 122.268 -1.194 RESID 157 (V): HA 4.185 4.185 4.452 -0.267 RESID 157 (V): CA 62.718 62.718 61.042 1.676 RESID 157 (V): CB 32.638 32.638 34.170 -1.532 RESID 157 (V): H 7.964 7.964 8.037 -0.073 RESID 158 (Q): N 123.454 123.454 120.419 3.035 RESID 158 (Q): HA 4.414 4.414 4.245 0.169 RESID 158 (Q): CA 56.029 56.029 56.458 -0.429 RESID 158 (Q): CB 29.540 29.540 28.930 0.610 RESID 158 (Q): H 8.363 8.363 8.473 -0.110 RESID 159 (S): N 117.041 117.041 116.427 0.614 RESID 159 (S): HA 4.524 4.524 4.430 0.094 RESID 159 (S): CA 58.714 58.714 58.323 0.391 RESID 159 (S): CB 63.767 63.767 63.773 -0.006 RESID 159 (S): H 8.308 8.308 7.783 0.525 RESID 160 (G): N 110.469 110.469 110.243 0.226 RESID 160 (G): CA 45.520 45.520 44.785 0.735 RESID 160 (G): H 8.375 8.375 7.922 0.453 RESID 161 (N): N 118.524 118.524 118.909 -0.385 RESID 161 (N): HA 4.709 4.709 4.601 0.108 RESID 161 (N): CB 39.077 39.077 38.326 0.751 RESID 161 (N): H 8.295 8.295 8.594 -0.299 RESID 162 (L): HA 4.395 4.395 3.946 0.449 RESID 162 (L): CA 55.363 55.363 54.904 0.459 RESID 162 (L): CB 42.458 42.458 39.835 2.623 RESID 162 (L): H 8.192 8.192 7.810 0.382 N HA C CA CB H RESID 44 (S): ----- 0.156 ----- -1.039 0.531 ----- RESID 45 (K): 2.868 -0.144 ----- 1.097 1.113 0.316 RESID 46 (K): -0.352 0.278 ----- -0.564 1.316 0.759 RESID 47 (F): -2.224 0.100 ----- 0.241 -0.968 -0.140 RESID 48 (K): 1.790 -0.056 ----- 0.417 -0.450 0.479 RESID 49 (G): -0.448 ----- ----- 0.458 ----- -0.231 RESID 50 (D): 1.363 -0.113 ----- 1.127 -0.541 -0.115 RESID 51 (S): 1.031 0.278 ----- -1.627 0.314 -0.444 RESID 52 (R): 3.268 0.065 ----- ----- 0.858 0.212 RESID 53 (S): 2.793 -0.184 ----- 1.537 -2.618 0.467 RESID 54 (A): 2.535 -0.380 ----- 0.962 -0.150 0.194 RESID 55 (G): 0.431 ----- ----- 0.017 ----- -0.385 RESID 56 (V): 3.250 0.337 ----- -0.915 1.971 0.685 RESID 57 (P): ----- -0.047 ----- 0.634 -0.126 ----- RESID 58 (S): -0.197 0.287 ----- -2.121 1.284 -0.948 RESID 59 (R): -0.999 -0.276 ----- 2.160 1.331 -0.267 RESID 60 (V): 0.119 -0.220 ----- 0.277 -2.212 1.393 RESID 61 (I): 3.377 -0.113 ----- -0.904 -2.013 0.388 RESID 62 (H): 3.347 -0.470 ----- ----- 0.542 0.008 RESID 63 (I): 5.767 0.201 ----- 1.008 -0.673 0.783 RESID 64 (R): -0.221 0.011 ----- -0.883 -0.215 0.048 RESID 65 (K): -4.826 -0.048 ----- -0.586 -1.247 0.113 RESID 66 (L): -5.942 -0.064 ----- -0.959 -0.837 0.147 RESID 67 (P): ----- 0.070 ----- -0.243 ----- ----- RESID 68 (I): 0.781 -0.141 ----- 0.251 -0.165 0.201 RESID 69 (D): -0.554 0.059 ----- -1.451 -0.280 -0.036 RESID 70 (V): -2.363 0.020 ----- -0.398 -1.258 -0.347 RESID 71 (T): -4.053 0.279 ----- -1.558 2.489 -0.022 RESID 72 (E): 1.719 -0.412 ----- 3.341 -0.220 0.925 RESID 73 (G): -2.806 ----- ----- 1.476 ----- 0.959 RESID 74 (E): -0.989 -0.130 ----- 0.701 1.244 -0.292 RESID 75 (V): -0.014 -0.269 ----- 1.721 -0.582 0.170 RESID 76 (I): 2.074 -0.328 ----- 2.766 0.335 0.981 RESID 77 (S): -3.433 -0.191 ----- 0.777 -0.055 -0.086 RESID 78 (L): 3.301 -0.186 ----- 0.482 1.038 0.003 RESID 79 (G): -1.996 ----- ----- 1.324 ----- 0.177 RESID 80 (L): -3.048 -0.149 ----- 0.009 -0.094 -0.157 RESID 81 (P): ----- -0.003 ----- -0.160 -0.133 ----- RESID 82 (F): -3.962 -0.193 ----- 0.178 0.360 0.509 RESID 83 (G): 1.793 ----- ----- 0.839 ----- 0.135 RESID 84 (K): -3.263 0.150 ----- -0.473 1.489 -0.961 RESID 85 (V): -1.791 0.543 ----- -1.307 -0.247 -0.403 RESID 86 (T): -1.402 -0.265 ----- 1.745 -1.357 0.273 RESID 87 (N): -0.573 -0.128 ----- -0.420 -0.277 -0.014 RESID 88 (L): -0.147 0.063 ----- -0.713 0.659 0.149 RESID 89 (L): -0.285 -0.015 ----- 0.036 -0.112 -0.239 RESID 90 (M): 2.007 0.161 ----- -0.147 0.570 0.681 RESID 91 (L): -2.272 0.218 ----- -0.372 -1.055 -0.277 RESID 92 (K): 3.607 0.011 ----- 2.012 -0.175 0.978 RESID 93 (G): -0.207 ----- ----- 0.909 ----- 0.332 RESID 94 (K): -4.508 -0.084 ----- -0.049 -1.541 -0.455 RESID 95 (N): -6.067 -0.270 ----- 0.862 -0.898 -0.822 RESID 96 (Q): -3.896 0.465 ----- ----- 1.710 -0.299 RESID 97 (A): -1.137 0.159 ----- 1.170 1.510 0.928 RESID 98 (F): -0.665 0.156 ----- -1.204 -0.220 1.029 RESID 99 (I): 3.362 -0.091 ----- 0.108 0.129 0.331 RESID 100 (E): 4.000 -0.065 ----- 0.082 0.207 0.287 RESID 101 (M): -2.032 0.929 ----- -2.325 -1.928 -0.133 RESID 102 (N): -3.911 -0.248 ----- 1.356 -2.093 0.107 RESID 103 (T): -4.896 0.231 ----- -0.828 0.991 -0.297 RESID 104 (E): -1.753 -0.034 ----- 0.220 -0.027 0.258 RESID 105 (E): 2.091 0.054 ----- 1.322 0.147 0.104 RESID 106 (A): 1.042 -0.204 ----- 0.436 1.262 0.185 RESID 107 (A): -2.209 -0.038 ----- 0.920 0.762 -0.441 RESID 108 (N): -0.010 -0.079 ----- ----- 1.125 0.446 RESID 109 (T): -0.016 -0.128 ----- 0.328 -0.004 0.379 RESID 110 (M): 0.877 -0.577 ----- -0.135 0.666 0.090 RESID 111 (V): 0.329 -0.231 ----- 0.995 0.290 0.563 RESID 112 (N): 1.123 -0.089 ----- 1.210 -0.238 0.401 RESID 113 (Y): 4.164 -0.247 ----- 1.019 -0.903 0.838 RESID 114 (Y): -1.222 0.556 ----- 0.429 -0.225 -0.094 RESID 115 (T): 1.279 0.153 ----- 1.075 0.667 -0.527 RESID 116 (S): 0.569 -0.098 ----- 1.099 -1.428 -0.408 RESID 117 (V): 4.619 -0.370 ----- 0.707 -1.743 0.380 RESID 118 (T): 3.263 -0.076 ----- 1.242 1.673 -0.267 RESID 119 (P): ----- 0.130 ----- 0.021 -1.476 ----- RESID 120 (V): -2.222 0.370 ----- -1.389 1.787 -0.600 RESID 121 (L): -2.221 -0.285 ----- 0.678 2.860 -0.132 RESID 122 (R): -4.012 0.015 ----- -0.669 -1.254 -0.246 RESID 123 (G): -0.198 ----- ----- 0.702 ----- -0.217 RESID 124 (Q): 1.425 0.299 ----- -0.164 1.057 -0.118 RESID 125 (P): ----- -0.420 ----- 0.272 -0.378 ----- RESID 126 (I): -0.322 0.257 ----- 0.316 -0.284 -0.285 RESID 127 (Y): -1.498 0.386 ----- -1.781 1.735 -0.284 RESID 128 (I): 3.337 0.033 ----- 0.190 -0.382 -0.131 RESID 129 (Q): ----- -0.136 ----- 0.533 ----- ----- RESID 130 (F): -0.105 0.106 ----- 0.619 0.461 0.122 RESID 131 (S): -0.309 -0.017 ----- -2.303 ----- 0.772 RESID 132 (N): 0.947 -0.071 ----- ----- -0.358 0.017 RESID 133 (H): ----- -0.165 ----- ----- -0.576 1.084 RESID 134 (K): 0.800 0.099 ----- -0.137 0.010 0.225 RESID 135 (E): 0.768 -0.491 ----- -0.233 0.257 0.144 RESID 136 (L): 0.578 0.171 ----- -0.589 1.056 -0.244 RESID 137 (K): 0.975 0.074 ----- ----- -1.400 0.692 RESID 138 (T): ----- 0.372 ----- -2.573 1.064 0.233 RESID 139 (D): -1.378 -0.117 ----- -0.142 0.105 -0.192 RESID 140 (S): 1.360 0.008 ----- 0.149 -0.072 0.293 RESID 141 (S): -4.381 -0.216 ----- 3.048 -0.302 0.045 RESID 142 (P): ----- 0.020 ----- 1.109 0.226 ----- RESID 143 (N): -2.632 0.171 ----- -0.358 0.816 0.137 RESID 144 (Q): 3.241 0.121 ----- 0.423 1.087 0.574 RESID 145 (A): 0.278 0.104 ----- 0.940 -0.053 0.302 RESID 146 (R): 3.418 -0.237 ----- 1.952 -0.667 0.268 RESID 147 (A): 0.777 -0.071 ----- 0.037 0.052 -0.040 RESID 148 (Q): -1.174 0.057 ----- -0.142 -0.091 0.560 RESID 149 (A): 2.111 -0.082 ----- 0.453 -0.018 0.022 RESID 150 (A): 0.347 0.213 ----- -0.244 0.266 -0.183 RESID 151 (L): 2.668 0.218 ----- 0.462 0.307 0.408 RESID 152 (Q): 1.904 0.155 ----- -0.521 0.330 0.526 RESID 153 (A): 1.301 0.051 ----- -0.463 -0.345 0.391 RESID 154 (V): 2.859 0.138 ----- -0.156 0.395 0.474 RESID 155 (N): 3.578 0.027 ----- 0.638 -0.565 0.475 RESID 156 (S): -0.080 -0.048 ----- 0.052 -0.220 0.564 RESID 157 (V): -1.194 -0.267 ----- 1.676 -1.532 -0.073 RESID 158 (Q): 3.035 0.169 ----- -0.429 0.610 -0.110 RESID 159 (S): 0.614 0.094 ----- 0.391 -0.006 0.525 RESID 160 (G): 0.226 ----- ----- 0.735 ----- 0.453 RESID 161 (N): -0.385 0.108 ----- ----- 0.751 -0.299 RESID 162 (L): ----- 0.449 ----- 0.459 2.623 0.382 DATA CS_STAT_INFO N RMS: 2.469 ppm Count: 109 Average Difference: -0.070 +/- 2.480 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 128 Average Difference: -0.019 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.087 ppm Count: 111 Average Difference: -0.228 +/- 1.067 ppm DATA CS_STAT_INFO CB RMS: 1.040 ppm Count: 109 Average Difference: -0.065 +/- 1.043 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 112 Average Difference: -0.146 +/- 0.441 ppm