For BMRB entry 19050: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 77 (K): HA 4.355 4.355 4.186 0.169 RESID 77 (K): C 176.202 176.202 175.706 0.496 RESID 77 (K): CA 56.379 56.379 56.517 -0.137 RESID 77 (K): CB 32.944 32.944 31.365 1.579 RESID 78 (E): N 123.146 123.146 123.245 -0.099 RESID 78 (E): HA 4.234 4.234 4.520 -0.286 RESID 78 (E): C 176.521 176.521 178.600 -2.079 RESID 78 (E): CA 57.084 57.084 57.364 -0.280 RESID 78 (E): CB 29.974 29.974 30.675 -0.701 RESID 78 (E): H 8.747 8.747 8.334 0.413 RESID 79 (Q): N 120.488 120.488 120.357 0.131 RESID 79 (Q): HA 4.336 4.336 4.017 0.319 RESID 79 (Q): C 175.676 175.676 177.097 -1.421 RESID 79 (Q): CA 56.033 56.033 58.966 -2.933 RESID 79 (Q): CB 29.556 29.556 28.289 1.267 RESID 79 (Q): H 8.432 8.432 8.711 -0.279 RESID 80 (D): N 121.743 121.743 119.480 2.263 RESID 80 (D): HA 4.654 4.654 4.630 0.024 RESID 80 (D): C 176.282 176.282 177.542 -1.260 RESID 80 (D): CA 54.536 54.536 55.860 -1.324 RESID 80 (D): CB 41.280 41.280 40.462 0.818 RESID 80 (D): H 8.406 8.406 8.579 -0.173 RESID 81 (S): N 116.240 116.240 115.882 0.358 RESID 81 (S): HA 4.501 4.501 4.180 0.321 RESID 81 (S): C 175.181 175.181 175.812 -0.631 RESID 81 (S): CA 58.553 58.553 60.644 -2.091 RESID 81 (S): CB 64.017 64.017 62.946 1.071 RESID 81 (S): H 8.381 8.381 7.829 0.552 RESID 82 (E): N 123.005 123.005 122.114 0.891 RESID 82 (E): HA 4.224 4.224 3.915 0.309 RESID 82 (E): C 177.429 177.429 178.631 -1.202 RESID 82 (E): CA 58.624 58.624 59.657 -1.033 RESID 82 (E): CB 29.652 29.652 29.353 0.299 RESID 82 (E): H 8.635 8.635 7.791 0.844 RESID 83 (E): N 118.813 118.813 117.488 1.325 RESID 83 (E): HA 4.065 4.065 4.052 0.013 RESID 83 (E): C 178.511 178.511 178.636 -0.125 RESID 83 (E): CA 59.436 59.436 59.095 0.341 RESID 83 (E): CB 29.487 29.487 29.240 0.247 RESID 83 (E): H 8.436 8.436 7.780 0.656 RESID 84 (E): N 118.916 118.916 119.047 -0.131 RESID 84 (E): HA 4.228 4.228 4.320 -0.092 RESID 84 (E): C 178.869 178.869 178.932 -0.063 RESID 84 (E): CA 59.003 59.003 58.115 0.888 RESID 84 (E): CB 29.997 29.997 30.432 -0.435 RESID 84 (E): H 8.132 8.132 8.095 0.037 RESID 85 (L): N 121.056 121.056 120.166 0.890 RESID 85 (L): HA 4.325 4.325 3.933 0.392 RESID 85 (L): C 178.906 178.906 179.106 -0.200 RESID 85 (L): CA 57.921 57.921 57.925 -0.004 RESID 85 (L): CB 41.983 41.983 41.428 0.555 RESID 85 (L): H 8.027 8.027 8.723 -0.696 RESID 86 (I): N 121.050 121.050 118.670 2.380 RESID 86 (I): HA 3.825 3.825 3.886 -0.061 RESID 86 (I): C 178.159 178.159 177.120 1.039 RESID 86 (I): CA 64.848 64.848 64.181 0.667 RESID 86 (I): CB 38.148 38.148 38.026 0.122 RESID 86 (I): H 8.230 8.230 8.233 -0.003 RESID 87 (E): N 118.341 118.341 120.025 -1.684 RESID 87 (E): HA 4.012 4.012 4.082 -0.070 RESID 87 (E): C 179.183 179.183 178.652 0.531 RESID 87 (E): CA 59.078 59.078 59.150 -0.072 RESID 87 (E): CB 29.369 29.369 29.668 -0.299 RESID 87 (E): H 7.718 7.718 7.974 -0.256 RESID 88 (A): N 121.292 121.292 122.279 -0.987 RESID 88 (A): HA 3.880 3.880 4.240 -0.360 RESID 88 (A): C 178.594 178.594 179.518 -0.924 RESID 88 (A): CA 55.200 55.200 55.020 0.180 RESID 88 (A): CB 17.291 17.291 18.315 -1.024 RESID 88 (A): H 8.038 8.038 7.857 0.181 RESID 89 (F): N 118.869 118.869 119.312 -0.443 RESID 89 (F): HA 2.974 2.974 4.347 -1.373 RESID 89 (F): C 176.920 176.920 177.360 -0.440 RESID 89 (F): CA 62.274 62.274 60.242 2.032 RESID 89 (F): CB 39.238 39.238 38.843 0.396 RESID 89 (F): H 8.442 8.442 7.666 0.776 RESID 90 (K): N 114.673 114.673 117.180 -2.507 RESID 90 (K): HA 3.826 3.826 4.058 -0.232 RESID 90 (K): C 178.143 178.143 178.445 -0.302 RESID 90 (K): CA 58.993 58.993 59.540 -0.547 RESID 90 (K): CB 32.835 32.835 31.992 0.843 RESID 90 (K): H 7.651 7.651 7.720 -0.069 RESID 91 (V): N 118.655 118.655 117.142 1.513 RESID 91 (V): HA 3.289 3.289 3.813 -0.524 RESID 91 (V): C 176.506 176.506 177.012 -0.506 RESID 91 (V): CA 65.581 65.581 64.762 0.819 RESID 91 (V): CB 30.954 30.954 32.077 -1.123 RESID 91 (V): H 7.289 7.289 7.241 0.048 RESID 92 (F): N 115.100 115.100 117.396 -2.296 RESID 92 (F): HA 4.131 4.131 4.417 -0.286 RESID 92 (F): C 175.735 175.735 176.413 -0.678 RESID 92 (F): CA 60.560 60.560 60.699 -0.139 RESID 92 (F): CB 40.660 40.660 40.169 0.491 RESID 92 (F): H 6.788 6.788 7.919 -1.131 RESID 93 (D): N 115.789 115.789 119.934 -4.145 RESID 93 (D): HA 4.508 4.508 4.841 -0.333 RESID 93 (D): C 177.583 177.583 176.740 0.843 RESID 93 (D): CA 51.872 51.872 54.547 -2.675 RESID 93 (D): CB 38.448 38.448 40.431 -1.983 RESID 93 (D): H 7.720 7.720 8.834 -1.114 RESID 94 (R): N 124.129 124.129 123.958 0.171 RESID 94 (R): HA 3.817 3.817 4.104 -0.287 RESID 94 (R): C 178.022 178.022 177.784 0.238 RESID 94 (R): CA 59.454 59.454 58.310 1.144 RESID 94 (R): CB 30.867 30.867 30.419 0.449 RESID 94 (R): H 7.511 7.511 8.132 -0.621 RESID 95 (D): N 113.762 113.762 116.241 -2.479 RESID 95 (D): HA 4.531 4.531 4.559 -0.028 RESID 95 (D): C 177.952 177.952 177.113 0.839 RESID 95 (D): CA 53.019 53.019 55.014 -1.995 RESID 95 (D): CB 39.675 39.675 40.979 -1.304 RESID 95 (D): H 8.278 8.278 7.853 0.425 RESID 96 (G): N 108.646 108.646 108.151 0.495 RESID 96 (G): C 175.040 175.040 175.117 -0.077 RESID 96 (G): CA 47.097 47.097 46.155 0.942 RESID 96 (G): H 7.745 7.745 7.915 -0.170 RESID 97 (N): N 119.389 119.389 118.413 0.976 RESID 97 (N): HA 4.611 4.611 4.680 -0.069 RESID 97 (N): C 176.101 176.101 176.632 -0.531 RESID 97 (N): CA 52.563 52.563 53.000 -0.437 RESID 97 (N): CB 37.775 37.775 39.000 -1.225 RESID 97 (N): H 8.202 8.202 7.847 0.355 RESID 98 (G): N 113.536 113.536 107.955 5.581 RESID 98 (G): C 172.995 172.995 172.789 0.206 RESID 98 (G): CA 45.281 45.281 44.730 0.551 RESID 98 (G): H 10.849 10.849 8.595 2.254 RESID 99 (L): N 119.091 119.091 119.476 -0.385 RESID 99 (L): HA 4.885 4.885 4.995 -0.110 RESID 99 (L): C 175.779 175.779 175.500 0.279 RESID 99 (L): CA 52.679 52.679 54.237 -1.558 RESID 99 (L): CB 46.301 46.301 45.758 0.543 RESID 99 (L): H 7.491 7.491 8.392 -0.901 RESID 100 (I): N 128.255 128.255 123.777 4.478 RESID 100 (I): HA 4.708 4.708 4.553 0.155 RESID 100 (I): C 175.828 175.828 175.422 0.406 RESID 100 (I): CA 61.451 61.451 60.750 0.701 RESID 100 (I): CB 38.773 38.773 38.809 -0.036 RESID 100 (I): H 9.961 9.961 8.548 1.413 RESID 101 (S): N 124.506 124.506 123.025 1.481 RESID 101 (S): HA 4.783 4.783 4.928 -0.145 RESID 101 (S): C 174.834 174.834 175.341 -0.507 RESID 101 (S): CA 55.506 55.506 56.555 -1.049 RESID 101 (S): CB 67.093 67.093 65.328 1.765 RESID 101 (S): H 9.270 9.270 8.067 1.203 RESID 102 (A): N 123.242 123.242 123.508 -0.266 RESID 102 (A): HA 3.872 3.872 4.098 -0.226 RESID 102 (A): C 179.294 179.294 178.608 0.686 RESID 102 (A): CA 55.722 55.722 55.093 0.629 RESID 102 (A): CB 17.942 17.942 18.351 -0.409 RESID 102 (A): H 9.219 9.219 8.948 0.271 RESID 103 (A): N 118.440 118.440 120.383 -1.943 RESID 103 (A): HA 4.065 4.065 4.158 -0.093 RESID 103 (A): C 181.791 181.791 179.373 2.418 RESID 103 (A): CA 55.100 55.100 54.128 0.972 RESID 103 (A): CB 18.303 18.303 18.215 0.088 RESID 103 (A): H 8.206 8.206 8.419 -0.213 RESID 104 (E): N 120.314 120.314 119.047 1.267 RESID 104 (E): HA 4.022 4.022 4.130 -0.108 RESID 104 (E): C 178.034 178.034 178.591 -0.557 RESID 104 (E): CA 59.680 59.680 59.090 0.591 RESID 104 (E): CB 28.956 28.956 29.541 -0.585 RESID 104 (E): H 7.905 7.905 7.845 0.060 RESID 105 (L): N 119.500 119.500 120.280 -0.780 RESID 105 (L): HA 4.109 4.109 4.214 -0.105 RESID 105 (L): C 178.607 178.607 178.385 0.222 RESID 105 (L): CA 58.633 58.633 58.308 0.325 RESID 105 (L): CB 42.242 42.242 42.273 -0.031 RESID 105 (L): H 8.586 8.586 8.112 0.474 RESID 106 (R): N 116.602 116.602 117.281 -0.679 RESID 106 (R): HA 3.831 3.831 3.980 -0.149 RESID 106 (R): C 178.932 178.932 178.271 0.661 RESID 106 (R): CA 60.018 60.018 59.032 0.986 RESID 106 (R): CB 30.671 30.671 29.084 1.587 RESID 106 (R): H 8.690 8.690 7.768 0.922 RESID 107 (H): N 119.516 119.516 118.520 0.996 RESID 107 (H): HA 4.199 4.199 4.376 -0.177 RESID 107 (H): C 177.974 177.974 177.202 0.772 RESID 107 (H): CA 60.144 60.144 59.569 0.576 RESID 107 (H): CB 31.385 31.385 30.095 1.290 RESID 107 (H): H 7.992 7.992 7.697 0.295 RESID 108 (V): N 119.415 119.415 119.519 -0.104 RESID 108 (V): HA 3.565 3.565 3.659 -0.094 RESID 108 (V): C 178.357 178.357 177.435 0.922 RESID 108 (V): CA 66.815 66.815 66.536 0.279 RESID 108 (V): CB 31.998 31.998 31.571 0.427 RESID 108 (V): H 8.770 8.770 7.625 1.145 RESID 109 (M): N 115.732 115.732 119.111 -3.379 RESID 109 (M): HA 4.244 4.244 4.167 0.077 RESID 109 (M): C 178.815 178.815 178.561 0.254 RESID 109 (M): CA 58.435 58.435 58.964 -0.529 RESID 109 (M): CB 30.722 30.722 31.642 -0.920 RESID 109 (M): H 8.498 8.498 8.278 0.220 RESID 110 (T): N 114.958 114.958 115.308 -0.350 RESID 110 (T): HA 3.995 3.995 4.130 -0.135 RESID 110 (T): C 178.024 178.024 176.757 1.267 RESID 110 (T): CA 66.750 66.750 66.093 0.657 RESID 110 (T): CB 68.435 68.435 68.077 0.358 RESID 110 (T): H 7.869 7.869 7.794 0.075 RESID 111 (N): N 122.242 122.242 118.794 3.448 RESID 111 (N): HA 4.443 4.443 4.515 -0.072 RESID 111 (N): C 176.395 176.395 177.300 -0.905 RESID 111 (N): CA 55.992 55.992 55.529 0.463 RESID 111 (N): CB 38.394 38.394 38.731 -0.337 RESID 111 (N): H 7.798 7.798 7.464 0.334 RESID 112 (L): N 118.707 118.707 118.604 0.103 RESID 112 (L): HA 4.410 4.410 4.224 0.186 RESID 112 (L): C 176.732 176.732 177.429 -0.697 RESID 112 (L): CA 54.760 54.760 55.921 -1.161 RESID 112 (L): CB 41.340 41.340 42.325 -0.986 RESID 112 (L): H 7.906 7.906 8.164 -0.258 RESID 113 (G): N 105.912 105.912 106.261 -0.349 RESID 113 (G): C 174.243 174.243 173.637 0.606 RESID 113 (G): CA 45.913 45.913 44.456 1.457 RESID 113 (G): H 7.646 7.646 7.511 0.135 RESID 114 (E): N 120.382 120.382 120.008 0.374 RESID 114 (E): HA 4.449 4.449 4.519 -0.070 RESID 114 (E): C 174.862 174.862 175.217 -0.355 RESID 114 (E): CA 54.226 54.226 55.621 -1.395 RESID 114 (E): CB 30.091 30.091 33.260 -3.169 RESID 114 (E): H 8.092 8.092 8.441 -0.349 RESID 115 (K): N 124.202 124.202 124.426 -0.224 RESID 115 (K): HA 4.340 4.340 4.423 -0.083 RESID 115 (K): C 175.509 175.509 175.890 -0.381 RESID 115 (K): CA 55.801 55.801 55.625 0.176 RESID 115 (K): CB 31.785 31.785 32.608 -0.824 RESID 115 (K): H 8.540 8.540 8.406 0.134 RESID 116 (L): N 125.733 125.733 125.618 0.115 RESID 116 (L): HA 4.819 4.819 4.582 0.237 RESID 116 (L): C 177.972 177.972 176.720 1.252 RESID 116 (L): CA 53.787 53.787 54.310 -0.523 RESID 116 (L): CB 44.938 44.938 45.721 -0.783 RESID 116 (L): H 8.127 8.127 8.445 -0.318 RESID 117 (T): N 114.717 114.717 114.875 -0.158 RESID 117 (T): HA 4.460 4.460 4.487 -0.027 RESID 117 (T): C 175.475 175.475 174.867 0.608 RESID 117 (T): CA 60.638 60.638 60.602 0.035 RESID 117 (T): CB 70.812 70.812 70.172 0.640 RESID 117 (T): H 9.298 9.298 8.161 1.137 RESID 118 (D): N 120.800 120.800 121.687 -0.887 RESID 118 (D): HA 4.238 4.238 4.347 -0.109 RESID 118 (D): C 178.667 178.667 178.081 0.586 RESID 118 (D): CA 58.058 58.058 58.196 -0.138 RESID 118 (D): CB 39.564 39.564 40.675 -1.111 RESID 118 (D): H 8.872 8.872 8.848 0.024 RESID 119 (D): N 118.011 118.011 119.348 -1.337 RESID 119 (D): HA 4.418 4.418 4.515 -0.097 RESID 119 (D): C 178.662 178.662 178.463 0.199 RESID 119 (D): CA 57.108 57.108 56.909 0.199 RESID 119 (D): CB 40.316 40.316 40.446 -0.130 RESID 119 (D): H 8.311 8.311 8.376 -0.065 RESID 120 (E): N 120.926 120.926 119.520 1.406 RESID 120 (E): HA 3.996 3.996 4.042 -0.046 RESID 120 (E): C 179.894 179.894 178.859 1.035 RESID 120 (E): CA 59.272 59.272 59.491 -0.219 RESID 120 (E): CB 30.355 30.355 29.557 0.798 RESID 120 (E): H 7.711 7.711 8.222 -0.511 RESID 121 (V): N 120.807 120.807 119.224 1.583 RESID 121 (V): HA 3.597 3.597 3.691 -0.094 RESID 121 (V): C 177.225 177.225 177.752 -0.527 RESID 121 (V): CA 66.936 66.936 66.909 0.027 RESID 121 (V): CB 31.327 31.327 31.979 -0.652 RESID 121 (V): H 8.093 8.093 8.187 -0.094 RESID 122 (D): N 119.435 119.435 119.485 -0.050 RESID 122 (D): HA 4.326 4.326 4.204 0.122 RESID 122 (D): C 179.112 179.112 178.294 0.818 RESID 122 (D): CA 57.613 57.613 57.691 -0.078 RESID 122 (D): CB 40.525 40.525 40.699 -0.174 RESID 122 (D): H 7.992 7.992 7.788 0.204 RESID 123 (E): N 119.496 119.496 118.452 1.044 RESID 123 (E): HA 4.000 4.000 4.110 -0.110 RESID 123 (E): C 177.979 177.979 178.892 -0.913 RESID 123 (E): CA 59.242 59.242 58.874 0.368 RESID 123 (E): CB 29.471 29.471 29.696 -0.225 RESID 123 (E): H 7.959 7.959 7.694 0.265 RESID 124 (M): N 119.608 119.608 118.860 0.748 RESID 124 (M): HA 4.012 4.012 4.179 -0.167 RESID 124 (M): C 178.784 178.784 178.519 0.265 RESID 124 (M): CA 59.374 59.374 58.844 0.530 RESID 124 (M): CB 33.196 33.196 32.885 0.311 RESID 124 (M): H 7.801 7.801 7.792 0.009 RESID 125 (I): N 117.471 117.471 119.720 -2.249 RESID 125 (I): HA 3.492 3.492 3.625 -0.133 RESID 125 (I): C 177.146 177.146 178.086 -0.940 RESID 125 (I): CA 64.399 64.399 63.702 0.697 RESID 125 (I): CB 36.555 36.555 36.480 0.075 RESID 125 (I): H 7.928 7.928 7.851 0.077 RESID 126 (R): N 118.017 118.017 119.795 -1.778 RESID 126 (R): HA 3.998 3.998 3.926 0.072 RESID 126 (R): C 179.310 179.310 177.887 1.423 RESID 126 (R): CA 59.669 59.669 59.236 0.433 RESID 126 (R): CB 30.240 30.240 30.041 0.199 RESID 126 (R): H 8.244 8.244 7.600 0.644 RESID 127 (E): N 115.902 115.902 116.769 -0.867 RESID 127 (E): HA 3.995 3.995 4.101 -0.106 RESID 127 (E): C 177.219 177.219 177.230 -0.011 RESID 127 (E): CA 58.582 58.582 58.640 -0.058 RESID 127 (E): CB 29.841 29.841 29.934 -0.093 RESID 127 (E): H 7.891 7.891 7.658 0.233 RESID 128 (A): N 118.763 118.763 119.122 -0.359 RESID 128 (A): HA 4.450 4.450 4.272 0.178 RESID 128 (A): C 177.888 177.888 177.230 0.658 RESID 128 (A): CA 51.921 51.921 52.301 -0.380 RESID 128 (A): CB 21.491 21.491 19.852 1.639 RESID 128 (A): H 7.298 7.298 7.003 0.295 RESID 129 (D): N 117.823 117.823 119.961 -2.138 RESID 129 (D): HA 4.455 4.455 4.701 -0.246 RESID 129 (D): C 175.969 175.969 176.683 -0.714 RESID 129 (D): CA 54.259 54.259 55.421 -1.162 RESID 129 (D): CB 40.432 40.432 40.032 0.400 RESID 129 (D): H 7.997 7.997 8.149 -0.152 RESID 130 (I): N 127.724 127.724 124.769 2.955 RESID 130 (I): HA 3.976 3.976 4.018 -0.042 RESID 130 (I): C 177.720 177.720 177.471 0.249 RESID 130 (I): CA 62.755 62.755 62.823 -0.068 RESID 130 (I): CB 38.248 38.248 38.425 -0.177 RESID 130 (I): H 8.408 8.408 9.283 -0.875 RESID 131 (D): N 116.998 116.998 120.550 -3.552 RESID 131 (D): HA 4.542 4.542 4.583 -0.041 RESID 131 (D): C 178.247 178.247 177.611 0.636 RESID 131 (D): CA 53.739 53.739 55.314 -1.575 RESID 131 (D): CB 39.838 39.838 41.137 -1.299 RESID 131 (D): H 8.224 8.224 7.909 0.315 RESID 132 (G): N 108.645 108.645 109.093 -0.448 RESID 132 (G): C 175.298 175.298 174.210 1.088 RESID 132 (G): CA 47.360 47.360 45.600 1.760 RESID 132 (G): H 7.585 7.585 8.713 -1.128 RESID 133 (D): N 120.990 120.990 117.229 3.761 RESID 133 (D): HA 4.613 4.613 4.729 -0.116 RESID 133 (D): C 179.110 179.110 176.860 2.250 RESID 133 (D): CA 53.569 53.569 53.671 -0.102 RESID 133 (D): CB 40.360 40.360 42.159 -1.799 RESID 133 (D): H 8.371 8.371 7.742 0.629 RESID 134 (G): N 115.313 115.313 108.348 6.965 RESID 134 (G): C 172.177 172.177 172.976 -0.799 RESID 134 (G): CA 46.050 46.050 44.815 1.235 RESID 134 (G): H 10.474 10.474 8.774 1.700 RESID 135 (H): N 116.095 116.095 117.450 -1.355 RESID 135 (H): HA 5.049 5.049 5.271 -0.222 RESID 135 (H): C 174.742 174.742 174.334 0.408 RESID 135 (H): CA 54.109 54.109 54.870 -0.761 RESID 135 (H): CB 34.766 34.766 33.868 0.898 RESID 135 (H): H 8.299 8.299 8.227 0.072 RESID 136 (I): N 124.511 124.511 123.844 0.667 RESID 136 (I): HA 5.168 5.168 4.452 0.716 RESID 136 (I): C 175.993 175.993 175.376 0.617 RESID 136 (I): CA 59.892 59.892 60.678 -0.786 RESID 136 (I): CB 39.390 39.390 38.107 1.283 RESID 136 (I): H 9.286 9.286 8.774 0.512 RESID 137 (N): N 129.252 129.252 125.017 4.235 RESID 137 (N): HA 5.436 5.436 5.441 -0.005 RESID 137 (N): C 175.376 175.376 176.039 -0.663 RESID 137 (N): CA 51.057 51.057 51.816 -0.759 RESID 137 (N): CB 37.942 37.942 41.142 -3.200 RESID 137 (N): H 9.478 9.478 9.447 0.031 RESID 138 (Y): N 119.148 119.148 121.918 -2.770 RESID 138 (Y): HA 3.507 3.507 4.554 -1.047 RESID 138 (Y): C 176.123 176.123 177.791 -1.668 RESID 138 (Y): CA 62.760 62.760 61.700 1.060 RESID 138 (Y): CB 37.477 37.477 38.672 -1.195 RESID 138 (Y): H 8.673 8.673 9.333 -0.660 RESID 139 (E): N 118.718 118.718 117.477 1.241 RESID 139 (E): HA 3.662 3.662 3.932 -0.270 RESID 139 (E): C 180.434 180.434 179.197 1.237 RESID 139 (E): CA 60.112 60.112 60.276 -0.164 RESID 139 (E): CB 29.048 29.048 29.252 -0.204 RESID 139 (E): H 8.079 8.079 8.784 -0.705 RESID 140 (E): N 119.561 119.561 119.058 0.503 RESID 140 (E): HA 3.994 3.994 4.126 -0.132 RESID 140 (E): C 179.295 179.295 178.524 0.771 RESID 140 (E): CA 58.304 58.304 58.833 -0.529 RESID 140 (E): CB 29.903 29.903 29.574 0.329 RESID 140 (E): H 8.814 8.814 8.218 0.596 RESID 141 (F): N 124.341 124.341 121.869 2.472 RESID 141 (F): HA 3.968 3.968 4.068 -0.100 RESID 141 (F): C 176.525 176.525 177.075 -0.550 RESID 141 (F): CA 61.505 61.505 61.285 0.220 RESID 141 (F): CB 39.916 39.916 38.872 1.044 RESID 141 (F): H 8.944 8.944 8.216 0.728 RESID 142 (V): N 119.442 119.442 118.238 1.204 RESID 142 (V): HA 3.096 3.096 3.615 -0.519 RESID 142 (V): C 177.697 177.697 178.035 -0.338 RESID 142 (V): CA 67.281 67.281 66.186 1.095 RESID 142 (V): CB 31.595 31.595 30.841 0.753 RESID 142 (V): H 8.525 8.525 8.098 0.427 RESID 143 (R): N 116.201 116.201 119.407 -3.206 RESID 143 (R): HA 3.910 3.910 4.053 -0.143 RESID 143 (R): C 178.643 178.643 178.459 0.184 RESID 143 (R): CA 58.981 58.981 58.951 0.030 RESID 143 (R): CB 29.859 29.859 29.664 0.195 RESID 143 (R): H 7.318 7.318 7.476 -0.158 RESID 144 (M): N 117.446 117.446 118.796 -1.350 RESID 144 (M): HA 4.108 4.108 4.079 0.029 RESID 144 (M): C 177.259 177.259 178.002 -0.743 RESID 144 (M): CA 57.831 57.831 59.005 -1.174 RESID 144 (M): CB 33.121 33.121 32.641 0.480 RESID 144 (M): H 7.563 7.563 8.091 -0.528 RESID 145 (M): N 116.143 116.143 118.839 -2.696 RESID 145 (M): HA 4.265 4.265 4.333 -0.068 RESID 145 (M): C 177.751 177.751 177.111 0.640 RESID 145 (M): CA 55.510 55.510 57.873 -2.363 RESID 145 (M): CB 31.898 31.898 33.426 -1.528 RESID 145 (M): H 7.684 7.684 7.723 -0.039 RESID 146 (V): N 114.592 114.592 116.810 -2.218 RESID 146 (V): HA 4.257 4.257 4.198 0.059 RESID 146 (V): C 176.320 176.320 174.998 1.322 RESID 146 (V): CA 61.800 61.800 61.547 0.253 RESID 146 (V): CB 32.293 32.293 30.404 1.889 RESID 146 (V): H 7.771 7.771 7.954 -0.183 RESID 147 (S): N 118.964 118.964 117.031 1.933 RESID 147 (S): HA 4.386 4.386 4.494 -0.108 RESID 147 (S): C 173.437 173.437 173.590 -0.153 RESID 147 (S): CA 58.924 58.924 57.678 1.246 RESID 147 (S): CB 63.615 63.615 62.371 1.244 RESID 147 (S): H 7.725 7.725 7.481 0.244 N HA C CA CB H RESID 78 (E): -0.099 -0.286 -2.079 -0.280 -0.701 0.413 RESID 79 (Q): 0.131 0.319 -1.421 -2.933 1.267 -0.279 RESID 80 (D): 2.263 0.024 -1.260 -1.324 0.818 -0.173 RESID 81 (S): 0.358 0.321 -0.631 -2.091 1.071 0.552 RESID 82 (E): 0.891 0.309 -1.202 -1.033 0.299 0.844 RESID 83 (E): 1.325 0.013 -0.125 0.341 0.247 0.656 RESID 84 (E): -0.131 -0.092 -0.063 0.888 -0.435 0.037 RESID 85 (L): 0.890 0.392 -0.200 -0.004 0.555 -0.696 RESID 86 (I): 2.380 -0.061 1.039 0.667 0.122 -0.003 RESID 87 (E): -1.684 -0.070 0.531 -0.072 -0.299 -0.256 RESID 88 (A): -0.987 -0.360 -0.924 0.180 -1.024 0.181 RESID 89 (F): -0.443 -1.373 -0.440 2.032 0.396 0.776 RESID 90 (K): -2.507 -0.232 -0.302 -0.547 0.843 -0.069 RESID 91 (V): 1.513 -0.524 -0.506 0.819 -1.123 0.048 RESID 92 (F): -2.296 -0.286 -0.678 -0.139 0.491 -1.131 RESID 93 (D): -4.145 -0.333 0.843 -2.675 -1.983 -1.114 RESID 94 (R): 0.171 -0.287 0.238 1.144 0.449 -0.621 RESID 95 (D): -2.479 -0.028 0.839 -1.995 -1.304 0.425 RESID 96 (G): 0.495 ----- -0.077 0.942 ----- -0.170 RESID 97 (N): 0.976 -0.069 -0.531 -0.437 -1.225 0.355 RESID 98 (G): 5.581 ----- 0.206 0.551 ----- 2.254 RESID 99 (L): -0.385 -0.110 0.279 -1.558 0.543 -0.901 RESID 100 (I): 4.478 0.155 0.406 0.701 -0.036 1.413 RESID 101 (S): 1.481 -0.145 -0.507 -1.049 1.765 1.203 RESID 102 (A): -0.266 -0.226 0.686 0.629 -0.409 0.271 RESID 103 (A): -1.943 -0.093 2.418 0.972 0.088 -0.213 RESID 104 (E): 1.267 -0.108 -0.557 0.591 -0.585 0.060 RESID 105 (L): -0.780 -0.105 0.222 0.325 -0.031 0.474 RESID 106 (R): -0.679 -0.149 0.661 0.986 1.587 0.922 RESID 107 (H): 0.996 -0.177 0.772 0.576 1.290 0.295 RESID 108 (V): -0.104 -0.094 0.922 0.279 0.427 1.145 RESID 109 (M): -3.379 0.077 0.254 -0.529 -0.920 0.220 RESID 110 (T): -0.350 -0.135 1.267 0.657 0.358 0.075 RESID 111 (N): 3.448 -0.072 -0.905 0.463 -0.337 0.334 RESID 112 (L): 0.103 0.186 -0.697 -1.161 -0.986 -0.258 RESID 113 (G): -0.349 ----- 0.606 1.457 ----- 0.135 RESID 114 (E): 0.374 -0.070 -0.355 -1.395 -3.169 -0.349 RESID 115 (K): -0.224 -0.083 -0.381 0.176 -0.824 0.134 RESID 116 (L): 0.115 0.237 1.252 -0.523 -0.783 -0.318 RESID 117 (T): -0.158 -0.027 0.608 0.035 0.640 1.137 RESID 118 (D): -0.887 -0.109 0.586 -0.138 -1.111 0.024 RESID 119 (D): -1.337 -0.097 0.199 0.199 -0.130 -0.065 RESID 120 (E): 1.406 -0.046 1.035 -0.219 0.798 -0.511 RESID 121 (V): 1.583 -0.094 -0.527 0.027 -0.652 -0.094 RESID 122 (D): -0.050 0.122 0.818 -0.078 -0.174 0.204 RESID 123 (E): 1.044 -0.110 -0.913 0.368 -0.225 0.265 RESID 124 (M): 0.748 -0.167 0.265 0.530 0.311 0.009 RESID 125 (I): -2.249 -0.133 -0.940 0.697 0.075 0.077 RESID 126 (R): -1.778 0.072 1.423 0.433 0.199 0.644 RESID 127 (E): -0.867 -0.106 -0.011 -0.058 -0.093 0.233 RESID 128 (A): -0.359 0.178 0.658 -0.380 1.639 0.295 RESID 129 (D): -2.138 -0.246 -0.714 -1.162 0.400 -0.152 RESID 130 (I): 2.955 -0.042 0.249 -0.068 -0.177 -0.875 RESID 131 (D): -3.552 -0.041 0.636 -1.575 -1.299 0.315 RESID 132 (G): -0.448 ----- 1.088 1.760 ----- -1.128 RESID 133 (D): 3.761 -0.116 2.250 -0.102 -1.799 0.629 RESID 134 (G): 6.965 ----- -0.799 1.235 ----- 1.700 RESID 135 (H): -1.355 -0.222 0.408 -0.761 0.898 0.072 RESID 136 (I): 0.667 0.716 0.617 -0.786 1.283 0.512 RESID 137 (N): 4.235 -0.005 -0.663 -0.759 -3.200 0.031 RESID 138 (Y): -2.770 -1.047 -1.668 1.060 -1.195 -0.660 RESID 139 (E): 1.241 -0.270 1.237 -0.164 -0.204 -0.705 RESID 140 (E): 0.503 -0.132 0.771 -0.529 0.329 0.596 RESID 141 (F): 2.472 -0.100 -0.550 0.220 1.044 0.728 RESID 142 (V): 1.204 -0.519 -0.338 1.095 0.753 0.427 RESID 143 (R): -3.206 -0.143 0.184 0.030 0.195 -0.158 RESID 144 (M): -1.350 0.029 -0.743 -1.174 0.480 -0.528 RESID 145 (M): -2.696 -0.068 0.640 -2.363 -1.528 -0.039 RESID 146 (V): -2.218 0.059 1.322 0.253 1.889 -0.183 RESID 147 (S): 1.933 -0.108 -0.153 1.246 1.244 0.244 DATA CS_STAT_INFO N RMS: 2.116 ppm Count: 70 Average Difference: -0.133 +/- 2.127 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 76 Average Difference: 0.042 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.866 ppm Count: 71 Average Difference: -0.100 +/- 0.867 ppm DATA CS_STAT_INFO CA RMS: 1.013 ppm Count: 71 Average Difference: 0.079 +/- 1.017 ppm DATA CS_STAT_INFO CB RMS: 1.059 ppm Count: 66 Average Difference: 0.024 +/- 1.067 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 70 Average Difference: -0.139 +/- 0.632 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 77 (K): HA 4.355 4.355 4.496 -0.141 RESID 77 (K): C 176.202 176.202 175.448 0.754 RESID 77 (K): CA 56.379 56.379 56.383 -0.004 RESID 77 (K): CB 32.944 32.944 33.611 -0.667 RESID 78 (E): N 123.146 123.146 121.622 1.524 RESID 78 (E): HA 4.234 4.234 4.402 -0.168 RESID 78 (E): C 176.521 176.521 178.415 -1.894 RESID 78 (E): CA 57.084 57.084 58.475 -1.391 RESID 78 (E): CB 29.974 29.974 30.544 -0.570 RESID 78 (E): H 8.747 8.747 8.704 0.043 RESID 79 (Q): N 120.488 120.488 120.095 0.393 RESID 79 (Q): HA 4.336 4.336 4.176 0.160 RESID 79 (Q): C 175.676 175.676 178.256 -2.580 RESID 79 (Q): CA 56.033 56.033 58.733 -2.700 RESID 79 (Q): CB 29.556 29.556 28.486 1.070 RESID 79 (Q): H 8.432 8.432 8.448 -0.016 RESID 80 (D): N 121.743 121.743 119.367 2.376 RESID 80 (D): HA 4.654 4.654 4.470 0.184 RESID 80 (D): C 176.282 176.282 177.488 -1.206 RESID 80 (D): CA 54.536 54.536 57.452 -2.916 RESID 80 (D): CB 41.280 41.280 40.206 1.075 RESID 80 (D): H 8.406 8.406 8.734 -0.328 RESID 81 (S): N 116.240 116.240 111.888 4.352 RESID 81 (S): HA 4.501 4.501 4.310 0.191 RESID 81 (S): C 175.181 175.181 175.592 -0.411 RESID 81 (S): CA 58.553 58.553 60.429 -1.876 RESID 81 (S): CB 64.017 64.017 62.381 1.636 RESID 81 (S): H 8.381 8.381 8.298 0.083 RESID 82 (E): N 123.005 123.005 120.688 2.317 RESID 82 (E): HA 4.224 4.224 4.435 -0.211 RESID 82 (E): C 177.429 177.429 177.475 -0.046 RESID 82 (E): CA 58.624 58.624 58.433 0.191 RESID 82 (E): CB 29.652 29.652 30.600 -0.948 RESID 82 (E): H 8.635 8.635 7.823 0.812 RESID 83 (E): N 118.813 118.813 117.582 1.231 RESID 83 (E): HA 4.065 4.065 4.305 -0.240 RESID 83 (E): C 178.511 178.511 178.933 -0.422 RESID 83 (E): CA 59.436 59.436 58.300 1.136 RESID 83 (E): CB 29.487 29.487 29.907 -0.420 RESID 83 (E): H 8.436 8.436 7.764 0.672 RESID 84 (E): N 118.916 118.916 120.555 -1.639 RESID 84 (E): HA 4.228 4.228 4.290 -0.062 RESID 84 (E): C 178.869 178.869 178.830 0.039 RESID 84 (E): CA 59.003 59.003 58.919 0.084 RESID 84 (E): CB 29.997 29.997 30.229 -0.232 RESID 84 (E): H 8.132 8.132 8.151 -0.019 RESID 85 (L): N 121.056 121.056 119.346 1.710 RESID 85 (L): HA 4.325 4.325 4.262 0.063 RESID 85 (L): C 178.906 178.906 178.951 -0.045 RESID 85 (L): CA 57.921 57.921 57.716 0.205 RESID 85 (L): CB 41.983 41.983 41.669 0.314 RESID 85 (L): H 8.027 8.027 7.494 0.533 RESID 86 (I): N 121.050 121.050 119.917 1.133 RESID 86 (I): HA 3.825 3.825 3.898 -0.073 RESID 86 (I): C 178.159 178.159 177.349 0.810 RESID 86 (I): CA 64.848 64.848 64.851 -0.003 RESID 86 (I): CB 38.148 38.148 37.924 0.224 RESID 86 (I): H 8.230 8.230 8.200 0.030 RESID 87 (E): N 118.341 118.341 119.657 -1.316 RESID 87 (E): HA 4.012 4.012 4.065 -0.053 RESID 87 (E): C 179.183 179.183 178.650 0.533 RESID 87 (E): CA 59.078 59.078 59.479 -0.401 RESID 87 (E): CB 29.369 29.369 29.602 -0.233 RESID 87 (E): H 7.718 7.718 8.042 -0.324 RESID 88 (A): N 121.292 121.292 122.368 -1.076 RESID 88 (A): HA 3.880 3.880 4.259 -0.379 RESID 88 (A): C 178.594 178.594 179.502 -0.908 RESID 88 (A): CA 55.200 55.200 54.934 0.266 RESID 88 (A): CB 17.291 17.291 18.388 -1.097 RESID 88 (A): H 8.038 8.038 7.520 0.518 RESID 89 (F): N 118.869 118.869 119.465 -0.596 RESID 89 (F): HA 2.974 2.974 3.649 -0.675 RESID 89 (F): C 176.920 176.920 177.391 -0.471 RESID 89 (F): CA 62.274 62.274 61.451 0.823 RESID 89 (F): CB 39.238 39.238 39.009 0.229 RESID 89 (F): H 8.442 8.442 8.777 -0.335 RESID 90 (K): N 114.673 114.673 117.566 -2.893 RESID 90 (K): HA 3.826 3.826 3.993 -0.167 RESID 90 (K): C 178.143 178.143 178.294 -0.151 RESID 90 (K): CA 58.993 58.993 59.528 -0.535 RESID 90 (K): CB 32.835 32.835 32.114 0.722 RESID 90 (K): H 7.651 7.651 7.615 0.036 RESID 91 (V): N 118.655 118.655 117.779 0.876 RESID 91 (V): HA 3.289 3.289 3.882 -0.593 RESID 91 (V): C 176.506 176.506 177.304 -0.798 RESID 91 (V): CA 65.581 65.581 64.146 1.435 RESID 91 (V): CB 30.954 30.954 31.720 -0.766 RESID 91 (V): H 7.289 7.289 7.295 -0.006 RESID 92 (F): N 115.100 115.100 117.473 -2.373 RESID 92 (F): HA 4.131 4.131 4.211 -0.080 RESID 92 (F): C 175.735 175.735 176.529 -0.794 RESID 92 (F): CA 60.560 60.560 60.690 -0.130 RESID 92 (F): CB 40.660 40.660 39.595 1.065 RESID 92 (F): H 6.788 6.788 8.202 -1.414 RESID 93 (D): N 115.789 115.789 119.015 -3.226 RESID 93 (D): HA 4.508 4.508 4.585 -0.077 RESID 93 (D): C 177.583 177.583 177.332 0.251 RESID 93 (D): CA 51.872 51.872 53.436 -1.564 RESID 93 (D): CB 38.448 38.448 39.359 -0.911 RESID 93 (D): H 7.720 7.720 8.099 -0.379 RESID 94 (R): N 124.129 124.129 123.064 1.065 RESID 94 (R): HA 3.817 3.817 4.021 -0.204 RESID 94 (R): C 178.022 178.022 177.680 0.342 RESID 94 (R): CA 59.454 59.454 58.158 1.296 RESID 94 (R): CB 30.867 30.867 30.168 0.699 RESID 94 (R): H 7.511 7.511 7.754 -0.243 RESID 95 (D): N 113.762 113.762 117.818 -4.056 RESID 95 (D): HA 4.531 4.531 4.441 0.090 RESID 95 (D): C 177.952 177.952 177.016 0.936 RESID 95 (D): CA 53.019 53.019 54.507 -1.488 RESID 95 (D): CB 39.675 39.675 41.124 -1.449 RESID 95 (D): H 8.278 8.278 7.688 0.590 RESID 96 (G): N 108.646 108.646 107.988 0.658 RESID 96 (G): C 175.040 175.040 175.014 0.026 RESID 96 (G): CA 47.097 47.097 45.613 1.484 RESID 96 (G): H 7.745 7.745 7.798 -0.053 RESID 97 (N): N 119.389 119.389 117.279 2.110 RESID 97 (N): HA 4.611 4.611 4.717 -0.106 RESID 97 (N): C 176.101 176.101 176.496 -0.395 RESID 97 (N): CA 52.563 52.563 52.976 -0.413 RESID 97 (N): CB 37.775 37.775 39.096 -1.321 RESID 97 (N): H 8.202 8.202 7.950 0.252 RESID 98 (G): N 113.536 113.536 107.620 5.916 RESID 98 (G): C 172.995 172.995 173.108 -0.113 RESID 98 (G): CA 45.281 45.281 44.880 0.401 RESID 98 (G): H 10.849 10.849 8.537 2.312 RESID 99 (L): N 119.091 119.091 121.552 -2.461 RESID 99 (L): HA 4.885 4.885 4.807 0.078 RESID 99 (L): C 175.779 175.779 176.152 -0.373 RESID 99 (L): CA 52.679 52.679 54.252 -1.573 RESID 99 (L): CB 46.301 46.301 43.723 2.578 RESID 99 (L): H 7.491 7.491 7.331 0.160 RESID 100 (I): N 128.255 128.255 124.373 3.882 RESID 100 (I): HA 4.708 4.708 4.317 0.391 RESID 100 (I): C 175.828 175.828 175.782 0.046 RESID 100 (I): CA 61.451 61.451 60.557 0.894 RESID 100 (I): CB 38.773 38.773 38.532 0.241 RESID 100 (I): H 9.961 9.961 8.207 1.754 RESID 101 (S): N 124.506 124.506 122.656 1.850 RESID 101 (S): HA 4.783 4.783 4.995 -0.212 RESID 101 (S): C 174.834 174.834 175.613 -0.779 RESID 101 (S): CA 55.506 55.506 56.663 -1.157 RESID 101 (S): CB 67.093 67.093 65.662 1.431 RESID 101 (S): H 9.270 9.270 8.380 0.890 RESID 102 (A): N 123.242 123.242 123.142 0.100 RESID 102 (A): HA 3.872 3.872 4.059 -0.187 RESID 102 (A): C 179.294 179.294 178.980 0.314 RESID 102 (A): CA 55.722 55.722 55.393 0.329 RESID 102 (A): CB 17.942 17.942 18.267 -0.325 RESID 102 (A): H 9.219 9.219 8.942 0.277 RESID 103 (A): N 118.440 118.440 120.064 -1.624 RESID 103 (A): HA 4.065 4.065 4.033 0.032 RESID 103 (A): C 181.791 181.791 179.748 2.043 RESID 103 (A): CA 55.100 55.100 54.624 0.476 RESID 103 (A): CB 18.303 18.303 18.232 0.071 RESID 103 (A): H 8.206 8.206 8.217 -0.011 RESID 104 (E): N 120.314 120.314 119.474 0.840 RESID 104 (E): HA 4.022 4.022 4.063 -0.041 RESID 104 (E): C 178.034 178.034 178.993 -0.959 RESID 104 (E): CA 59.680 59.680 59.195 0.485 RESID 104 (E): CB 28.956 28.956 29.613 -0.656 RESID 104 (E): H 7.905 7.905 7.661 0.244 RESID 105 (L): N 119.500 119.500 120.444 -0.944 RESID 105 (L): HA 4.109 4.109 4.055 0.054 RESID 105 (L): C 178.607 178.607 178.374 0.233 RESID 105 (L): CA 58.633 58.633 57.659 0.974 RESID 105 (L): CB 42.242 42.242 42.140 0.102 RESID 105 (L): H 8.586 8.586 7.840 0.746 RESID 106 (R): N 116.602 116.602 118.870 -2.268 RESID 106 (R): HA 3.831 3.831 3.951 -0.120 RESID 106 (R): C 178.932 178.932 178.437 0.495 RESID 106 (R): CA 60.018 60.018 58.864 1.154 RESID 106 (R): CB 30.671 30.671 29.942 0.729 RESID 106 (R): H 8.690 8.690 7.614 1.076 RESID 107 (H): N 119.516 119.516 118.172 1.344 RESID 107 (H): HA 4.199 4.199 4.310 -0.111 RESID 107 (H): C 177.974 177.974 177.777 0.197 RESID 107 (H): CA 60.144 60.144 59.381 0.763 RESID 107 (H): CB 31.385 31.385 29.970 1.415 RESID 107 (H): H 7.992 7.992 7.834 0.158 RESID 108 (V): N 119.415 119.415 119.126 0.289 RESID 108 (V): HA 3.565 3.565 3.537 0.028 RESID 108 (V): C 178.357 178.357 177.074 1.283 RESID 108 (V): CA 66.815 66.815 65.884 0.931 RESID 108 (V): CB 31.998 31.998 31.305 0.693 RESID 108 (V): H 8.770 8.770 7.295 1.475 RESID 109 (M): N 115.732 115.732 119.610 -3.878 RESID 109 (M): HA 4.244 4.244 4.173 0.071 RESID 109 (M): C 178.815 178.815 178.469 0.346 RESID 109 (M): CA 58.435 58.435 58.759 -0.324 RESID 109 (M): CB 30.722 30.722 31.860 -1.138 RESID 109 (M): H 8.498 8.498 8.044 0.454 RESID 110 (T): N 114.958 114.958 114.980 -0.022 RESID 110 (T): HA 3.995 3.995 4.232 -0.237 RESID 110 (T): C 178.024 178.024 176.434 1.590 RESID 110 (T): CA 66.750 66.750 66.664 0.086 RESID 110 (T): CB 68.435 68.435 68.478 -0.043 RESID 110 (T): H 7.869 7.869 7.881 -0.012 RESID 111 (N): N 122.242 122.242 118.891 3.351 RESID 111 (N): HA 4.443 4.443 4.566 -0.123 RESID 111 (N): C 176.395 176.395 176.755 -0.360 RESID 111 (N): CA 55.992 55.992 55.313 0.679 RESID 111 (N): CB 38.394 38.394 38.728 -0.334 RESID 111 (N): H 7.798 7.798 7.479 0.319 RESID 112 (L): N 118.707 118.707 118.393 0.314 RESID 112 (L): HA 4.410 4.410 4.241 0.169 RESID 112 (L): C 176.732 176.732 177.566 -0.834 RESID 112 (L): CA 54.760 54.760 55.671 -0.911 RESID 112 (L): CB 41.340 41.340 42.533 -1.193 RESID 112 (L): H 7.906 7.906 8.042 -0.136 RESID 113 (G): N 105.912 105.912 105.892 0.020 RESID 113 (G): C 174.243 174.243 173.718 0.525 RESID 113 (G): CA 45.913 45.913 44.424 1.489 RESID 113 (G): H 7.646 7.646 7.513 0.133 RESID 114 (E): N 120.382 120.382 120.197 0.185 RESID 114 (E): HA 4.449 4.449 4.638 -0.189 RESID 114 (E): C 174.862 174.862 175.199 -0.337 RESID 114 (E): CA 54.226 54.226 55.096 -0.870 RESID 114 (E): CB 30.091 30.091 32.990 -2.899 RESID 114 (E): H 8.092 8.092 8.526 -0.434 RESID 115 (K): N 124.202 124.202 123.645 0.557 RESID 115 (K): HA 4.340 4.340 4.625 -0.285 RESID 115 (K): C 175.509 175.509 175.578 -0.069 RESID 115 (K): CA 55.801 55.801 55.254 0.547 RESID 115 (K): CB 31.785 31.785 32.598 -0.813 RESID 115 (K): H 8.540 8.540 8.445 0.095 RESID 116 (L): N 125.733 125.733 122.340 3.393 RESID 116 (L): HA 4.819 4.819 5.059 -0.240 RESID 116 (L): C 177.972 177.972 176.824 1.148 RESID 116 (L): CA 53.787 53.787 53.319 0.468 RESID 116 (L): CB 44.938 44.938 44.272 0.666 RESID 116 (L): H 8.127 8.127 8.404 -0.277 RESID 117 (T): N 114.717 114.717 112.386 2.331 RESID 117 (T): HA 4.460 4.460 4.281 0.179 RESID 117 (T): C 175.475 175.475 175.178 0.297 RESID 117 (T): CA 60.638 60.638 61.528 -0.890 RESID 117 (T): CB 70.812 70.812 69.906 0.906 RESID 117 (T): H 9.298 9.298 8.546 0.752 RESID 118 (D): N 120.800 120.800 119.788 1.012 RESID 118 (D): HA 4.238 4.238 4.267 -0.029 RESID 118 (D): C 178.667 178.667 177.989 0.678 RESID 118 (D): CA 58.058 58.058 57.698 0.360 RESID 118 (D): CB 39.564 39.564 40.014 -0.450 RESID 118 (D): H 8.872 8.872 8.687 0.185 RESID 119 (D): N 118.011 118.011 118.417 -0.406 RESID 119 (D): HA 4.418 4.418 4.338 0.080 RESID 119 (D): C 178.662 178.662 178.492 0.170 RESID 119 (D): CA 57.108 57.108 57.017 0.091 RESID 119 (D): CB 40.316 40.316 39.823 0.493 RESID 119 (D): H 8.311 8.311 8.815 -0.504 RESID 120 (E): N 120.926 120.926 119.690 1.236 RESID 120 (E): HA 3.996 3.996 4.088 -0.092 RESID 120 (E): C 179.894 179.894 178.882 1.012 RESID 120 (E): CA 59.272 59.272 59.020 0.252 RESID 120 (E): CB 30.355 30.355 29.615 0.740 RESID 120 (E): H 7.711 7.711 7.704 0.007 RESID 121 (V): N 120.807 120.807 119.223 1.584 RESID 121 (V): HA 3.597 3.597 3.763 -0.166 RESID 121 (V): C 177.225 177.225 177.744 -0.519 RESID 121 (V): CA 66.936 66.936 65.568 1.368 RESID 121 (V): CB 31.327 31.327 31.519 -0.192 RESID 121 (V): H 8.093 8.093 7.221 0.872 RESID 122 (D): N 119.435 119.435 119.625 -0.190 RESID 122 (D): HA 4.326 4.326 4.288 0.038 RESID 122 (D): C 179.112 179.112 178.566 0.546 RESID 122 (D): CA 57.613 57.613 57.889 -0.276 RESID 122 (D): CB 40.525 40.525 40.889 -0.364 RESID 122 (D): H 7.992 7.992 7.857 0.135 RESID 123 (E): N 119.496 119.496 118.727 0.769 RESID 123 (E): HA 4.000 4.000 4.094 -0.094 RESID 123 (E): C 177.979 177.979 179.056 -1.077 RESID 123 (E): CA 59.242 59.242 58.973 0.269 RESID 123 (E): CB 29.471 29.471 29.375 0.097 RESID 123 (E): H 7.959 7.959 8.110 -0.151 RESID 124 (M): N 119.608 119.608 118.283 1.325 RESID 124 (M): HA 4.012 4.012 4.202 -0.190 RESID 124 (M): C 178.784 178.784 178.367 0.417 RESID 124 (M): CA 59.374 59.374 58.988 0.386 RESID 124 (M): CB 33.196 33.196 32.861 0.335 RESID 124 (M): H 7.801 7.801 7.591 0.210 RESID 125 (I): N 117.471 117.471 118.752 -1.281 RESID 125 (I): HA 3.492 3.492 3.885 -0.393 RESID 125 (I): C 177.146 177.146 178.524 -1.378 RESID 125 (I): CA 64.399 64.399 63.037 1.362 RESID 125 (I): CB 36.555 36.555 36.649 -0.094 RESID 125 (I): H 7.928 7.928 7.512 0.416 RESID 126 (R): N 118.017 118.017 119.729 -1.712 RESID 126 (R): HA 3.998 3.998 4.081 -0.083 RESID 126 (R): C 179.310 179.310 179.225 0.085 RESID 126 (R): CA 59.669 59.669 59.010 0.659 RESID 126 (R): CB 30.240 30.240 30.045 0.195 RESID 126 (R): H 8.244 8.244 8.042 0.202 RESID 127 (E): N 115.902 115.902 117.990 -2.088 RESID 127 (E): HA 3.995 3.995 4.156 -0.161 RESID 127 (E): C 177.219 177.219 176.917 0.302 RESID 127 (E): CA 58.582 58.582 58.614 -0.032 RESID 127 (E): CB 29.841 29.841 29.969 -0.128 RESID 127 (E): H 7.891 7.891 7.720 0.171 RESID 128 (A): N 118.763 118.763 119.455 -0.692 RESID 128 (A): HA 4.450 4.450 4.472 -0.022 RESID 128 (A): C 177.888 177.888 175.935 1.953 RESID 128 (A): CA 51.921 51.921 50.937 0.985 RESID 128 (A): CB 21.491 21.491 19.472 2.019 RESID 128 (A): H 7.298 7.298 7.205 0.093 RESID 129 (D): N 117.823 117.823 120.339 -2.516 RESID 129 (D): HA 4.455 4.455 5.088 -0.633 RESID 129 (D): C 175.969 175.969 176.395 -0.426 RESID 129 (D): CA 54.259 54.259 53.719 0.540 RESID 129 (D): CB 40.432 40.432 41.119 -0.687 RESID 129 (D): H 7.997 7.997 7.466 0.531 RESID 130 (I): N 127.724 127.724 124.897 2.827 RESID 130 (I): HA 3.976 3.976 3.948 0.028 RESID 130 (I): C 177.720 177.720 177.445 0.275 RESID 130 (I): CA 62.755 62.755 63.377 -0.621 RESID 130 (I): CB 38.248 38.248 38.420 -0.172 RESID 130 (I): H 8.408 8.408 9.395 -0.987 RESID 131 (D): N 116.998 116.998 118.159 -1.161 RESID 131 (D): HA 4.542 4.542 4.587 -0.045 RESID 131 (D): C 178.247 178.247 177.735 0.512 RESID 131 (D): CA 53.739 53.739 53.899 -0.160 RESID 131 (D): CB 39.838 39.838 40.534 -0.696 RESID 131 (D): H 8.224 8.224 8.259 -0.035 RESID 132 (G): N 108.645 108.645 109.005 -0.360 RESID 132 (G): C 175.298 175.298 174.929 0.369 RESID 132 (G): CA 47.360 47.360 45.869 1.491 RESID 132 (G): H 7.585 7.585 7.923 -0.338 RESID 133 (D): N 120.990 120.990 118.439 2.551 RESID 133 (D): HA 4.613 4.613 4.597 0.016 RESID 133 (D): C 179.110 179.110 177.546 1.564 RESID 133 (D): CA 53.569 53.569 53.996 -0.427 RESID 133 (D): CB 40.360 40.360 41.773 -1.413 RESID 133 (D): H 8.371 8.371 8.440 -0.069 RESID 134 (G): N 115.313 115.313 109.262 6.051 RESID 134 (G): C 172.177 172.177 172.784 -0.607 RESID 134 (G): CA 46.050 46.050 44.971 1.079 RESID 134 (G): H 10.474 10.474 7.948 2.526 RESID 135 (H): N 116.095 116.095 116.789 -0.694 RESID 135 (H): HA 5.049 5.049 5.455 -0.406 RESID 135 (H): C 174.742 174.742 173.178 1.564 RESID 135 (H): CA 54.109 54.109 55.114 -1.005 RESID 135 (H): CB 34.766 34.766 34.286 0.480 RESID 135 (H): H 8.299 8.299 7.894 0.405 RESID 136 (I): N 124.511 124.511 118.649 5.862 RESID 136 (I): HA 5.168 5.168 4.721 0.447 RESID 136 (I): C 175.993 175.993 175.291 0.702 RESID 136 (I): CA 59.892 59.892 60.516 -0.624 RESID 136 (I): CB 39.390 39.390 39.989 -0.599 RESID 136 (I): H 9.286 9.286 8.416 0.870 RESID 137 (N): N 129.252 129.252 125.580 3.672 RESID 137 (N): HA 5.436 5.436 5.525 -0.089 RESID 137 (N): C 175.376 175.376 176.147 -0.771 RESID 137 (N): CA 51.057 51.057 51.859 -0.802 RESID 137 (N): CB 37.942 37.942 40.722 -2.780 RESID 137 (N): H 9.478 9.478 8.651 0.827 RESID 138 (Y): N 119.148 119.148 120.889 -1.741 RESID 138 (Y): HA 3.507 3.507 3.119 0.388 RESID 138 (Y): C 176.123 176.123 177.509 -1.386 RESID 138 (Y): CA 62.760 62.760 61.968 0.792 RESID 138 (Y): CB 37.477 37.477 38.295 -0.818 RESID 138 (Y): H 8.673 8.673 8.904 -0.231 RESID 139 (E): N 118.718 118.718 118.447 0.271 RESID 139 (E): HA 3.662 3.662 3.884 -0.222 RESID 139 (E): C 180.434 180.434 178.868 1.566 RESID 139 (E): CA 60.112 60.112 60.033 0.078 RESID 139 (E): CB 29.048 29.048 28.972 0.076 RESID 139 (E): H 8.079 8.079 8.818 -0.739 RESID 140 (E): N 119.561 119.561 118.866 0.695 RESID 140 (E): HA 3.994 3.994 4.088 -0.094 RESID 140 (E): C 179.295 179.295 178.742 0.553 RESID 140 (E): CA 58.304 58.304 58.822 -0.518 RESID 140 (E): CB 29.903 29.903 29.392 0.511 RESID 140 (E): H 8.814 8.814 8.510 0.304 RESID 141 (F): N 124.341 124.341 120.904 3.437 RESID 141 (F): HA 3.968 3.968 4.262 -0.294 RESID 141 (F): C 176.525 176.525 176.956 -0.431 RESID 141 (F): CA 61.505 61.505 61.340 0.165 RESID 141 (F): CB 39.916 39.916 39.153 0.763 RESID 141 (F): H 8.944 8.944 7.974 0.970 RESID 142 (V): N 119.442 119.442 118.418 1.024 RESID 142 (V): HA 3.096 3.096 3.427 -0.331 RESID 142 (V): C 177.697 177.697 178.004 -0.307 RESID 142 (V): CA 67.281 67.281 66.289 0.992 RESID 142 (V): CB 31.595 31.595 31.071 0.524 RESID 142 (V): H 8.525 8.525 7.657 0.868 RESID 143 (R): N 116.201 116.201 117.977 -1.776 RESID 143 (R): HA 3.910 3.910 4.127 -0.217 RESID 143 (R): C 178.643 178.643 177.315 1.328 RESID 143 (R): CA 58.981 58.981 58.236 0.745 RESID 143 (R): CB 29.859 29.859 30.049 -0.190 RESID 143 (R): H 7.318 7.318 7.285 0.033 RESID 144 (M): N 117.446 117.446 118.303 -0.857 RESID 144 (M): HA 4.108 4.108 4.056 0.052 RESID 144 (M): C 177.259 177.259 178.112 -0.853 RESID 144 (M): CA 57.831 57.831 58.750 -0.919 RESID 144 (M): CB 33.121 33.121 32.651 0.470 RESID 144 (M): H 7.563 7.563 7.637 -0.074 RESID 145 (M): N 116.143 116.143 118.330 -2.187 RESID 145 (M): HA 4.265 4.265 4.227 0.038 RESID 145 (M): C 177.751 177.751 177.015 0.736 RESID 145 (M): CA 55.510 55.510 57.174 -1.664 RESID 145 (M): CB 31.898 31.898 33.511 -1.613 RESID 145 (M): H 7.684 7.684 7.491 0.193 RESID 146 (V): N 114.592 114.592 118.777 -4.185 RESID 146 (V): HA 4.257 4.257 4.237 0.020 RESID 146 (V): C 176.320 176.320 174.595 1.725 RESID 146 (V): CA 61.800 61.800 61.527 0.273 RESID 146 (V): CB 32.293 32.293 30.339 1.954 RESID 146 (V): H 7.771 7.771 7.453 0.318 RESID 147 (S): N 118.964 118.964 117.867 1.097 RESID 147 (S): HA 4.386 4.386 4.354 0.032 RESID 147 (S): C 173.437 173.437 173.926 -0.489 RESID 147 (S): CA 58.924 58.924 58.422 0.501 RESID 147 (S): CB 63.615 63.615 63.374 0.241 RESID 147 (S): H 7.725 7.725 7.686 0.039 N HA C CA CB H RESID 78 (E): 1.524 -0.168 -1.894 -1.391 -0.570 0.043 RESID 79 (Q): 0.393 0.160 -2.580 -2.700 1.070 -0.016 RESID 80 (D): 2.376 0.184 -1.206 -2.916 1.075 -0.328 RESID 81 (S): 4.352 0.191 -0.411 -1.876 1.636 0.083 RESID 82 (E): 2.317 -0.211 -0.046 0.191 -0.948 0.812 RESID 83 (E): 1.231 -0.240 -0.422 1.136 -0.420 0.672 RESID 84 (E): -1.639 -0.062 0.039 0.084 -0.232 -0.019 RESID 85 (L): 1.710 0.063 -0.045 0.205 0.314 0.533 RESID 86 (I): 1.133 -0.073 0.810 -0.003 0.224 0.030 RESID 87 (E): -1.316 -0.053 0.533 -0.401 -0.233 -0.324 RESID 88 (A): -1.076 -0.379 -0.908 0.266 -1.097 0.518 RESID 89 (F): -0.596 -0.675 -0.471 0.823 0.229 -0.335 RESID 90 (K): -2.893 -0.167 -0.151 -0.535 0.722 0.036 RESID 91 (V): 0.876 -0.593 -0.798 1.435 -0.766 -0.006 RESID 92 (F): -2.373 -0.080 -0.794 -0.130 1.065 -1.414 RESID 93 (D): -3.226 -0.077 0.251 -1.564 -0.911 -0.379 RESID 94 (R): 1.065 -0.204 0.342 1.296 0.699 -0.243 RESID 95 (D): -4.056 0.090 0.936 -1.488 -1.449 0.590 RESID 96 (G): 0.658 ----- 0.026 1.484 ----- -0.053 RESID 97 (N): 2.110 -0.106 -0.395 -0.413 -1.321 0.252 RESID 98 (G): 5.916 ----- -0.113 0.401 ----- 2.312 RESID 99 (L): -2.461 0.078 -0.373 -1.573 2.578 0.160 RESID 100 (I): 3.882 0.391 0.046 0.894 0.241 1.754 RESID 101 (S): 1.850 -0.212 -0.779 -1.157 1.431 0.890 RESID 102 (A): 0.100 -0.187 0.314 0.329 -0.325 0.277 RESID 103 (A): -1.624 0.032 2.043 0.476 0.071 -0.011 RESID 104 (E): 0.840 -0.041 -0.959 0.485 -0.656 0.244 RESID 105 (L): -0.944 0.054 0.233 0.974 0.102 0.746 RESID 106 (R): -2.268 -0.120 0.495 1.154 0.729 1.076 RESID 107 (H): 1.344 -0.111 0.197 0.763 1.415 0.158 RESID 108 (V): 0.289 0.028 1.283 0.931 0.693 1.475 RESID 109 (M): -3.878 0.071 0.346 -0.324 -1.138 0.454 RESID 110 (T): -0.022 -0.237 1.590 0.086 -0.043 -0.012 RESID 111 (N): 3.351 -0.123 -0.360 0.679 -0.334 0.319 RESID 112 (L): 0.314 0.169 -0.834 -0.911 -1.193 -0.136 RESID 113 (G): 0.020 ----- 0.525 1.489 ----- 0.133 RESID 114 (E): 0.185 -0.189 -0.337 -0.870 -2.899 -0.434 RESID 115 (K): 0.557 -0.285 -0.069 0.547 -0.813 0.095 RESID 116 (L): 3.393 -0.240 1.148 0.468 0.666 -0.277 RESID 117 (T): 2.331 0.179 0.297 -0.890 0.906 0.752 RESID 118 (D): 1.012 -0.029 0.678 0.360 -0.450 0.185 RESID 119 (D): -0.406 0.080 0.170 0.091 0.493 -0.504 RESID 120 (E): 1.236 -0.092 1.012 0.252 0.740 0.007 RESID 121 (V): 1.584 -0.166 -0.519 1.368 -0.192 0.872 RESID 122 (D): -0.190 0.038 0.546 -0.276 -0.364 0.135 RESID 123 (E): 0.769 -0.094 -1.077 0.269 0.097 -0.151 RESID 124 (M): 1.325 -0.190 0.417 0.386 0.335 0.210 RESID 125 (I): -1.281 -0.393 -1.378 1.362 -0.094 0.416 RESID 126 (R): -1.712 -0.083 0.085 0.659 0.195 0.202 RESID 127 (E): -2.088 -0.161 0.302 -0.032 -0.128 0.171 RESID 128 (A): -0.692 -0.022 1.953 0.985 2.019 0.093 RESID 129 (D): -2.516 -0.633 -0.426 0.540 -0.687 0.531 RESID 130 (I): 2.827 0.028 0.275 -0.621 -0.172 -0.987 RESID 131 (D): -1.161 -0.045 0.512 -0.160 -0.696 -0.035 RESID 132 (G): -0.360 ----- 0.369 1.491 ----- -0.338 RESID 133 (D): 2.551 0.016 1.564 -0.427 -1.413 -0.069 RESID 134 (G): 6.051 ----- -0.607 1.079 ----- 2.526 RESID 135 (H): -0.694 -0.406 1.564 -1.005 0.480 0.405 RESID 136 (I): 5.862 0.447 0.702 -0.624 -0.599 0.870 RESID 137 (N): 3.672 -0.089 -0.771 -0.802 -2.780 0.827 RESID 138 (Y): -1.741 0.388 -1.386 0.792 -0.818 -0.231 RESID 139 (E): 0.271 -0.222 1.566 0.078 0.076 -0.739 RESID 140 (E): 0.695 -0.094 0.553 -0.518 0.511 0.304 RESID 141 (F): 3.437 -0.294 -0.431 0.165 0.763 0.970 RESID 142 (V): 1.024 -0.331 -0.307 0.992 0.524 0.868 RESID 143 (R): -1.776 -0.217 1.328 0.745 -0.190 0.033 RESID 144 (M): -0.857 0.052 -0.853 -0.919 0.470 -0.074 RESID 145 (M): -2.187 0.038 0.736 -1.664 -1.613 0.193 RESID 146 (V): -4.185 0.020 1.725 0.273 1.954 0.318 RESID 147 (S): 1.097 0.032 -0.489 0.501 0.241 0.039 DATA CS_STAT_INFO N RMS: 2.312 ppm Count: 70 Average Difference: -0.390 +/- 2.296 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 76 Average Difference: 0.046 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.902 ppm Count: 71 Average Difference: -0.086 +/- 0.904 ppm DATA CS_STAT_INFO CA RMS: 0.977 ppm Count: 71 Average Difference: -0.039 +/- 0.983 ppm DATA CS_STAT_INFO CB RMS: 1.003 ppm Count: 66 Average Difference: 0.022 +/- 1.011 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 70 Average Difference: -0.250 +/- 0.637 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 77 (K): HA 4.355 4.355 4.354 0.001 RESID 77 (K): C 176.202 176.202 176.346 -0.144 RESID 77 (K): CA 56.379 56.379 56.945 -0.566 RESID 77 (K): CB 32.944 32.944 33.104 -0.160 RESID 78 (E): N 123.146 123.146 117.540 5.606 RESID 78 (E): HA 4.234 4.234 3.990 0.244 RESID 78 (E): C 176.521 176.521 175.750 0.771 RESID 78 (E): CA 57.084 57.084 57.699 -0.615 RESID 78 (E): CB 29.974 29.974 28.705 1.269 RESID 78 (E): H 8.747 8.747 8.643 0.104 RESID 79 (Q): N 120.488 120.488 117.875 2.613 RESID 79 (Q): HA 4.336 4.336 4.396 -0.060 RESID 79 (Q): C 175.676 175.676 176.863 -1.187 RESID 79 (Q): CA 56.033 56.033 57.922 -1.889 RESID 79 (Q): CB 29.556 29.556 29.240 0.316 RESID 79 (Q): H 8.432 8.432 8.096 0.336 RESID 80 (D): N 121.743 121.743 118.314 3.429 RESID 80 (D): HA 4.654 4.654 4.540 0.114 RESID 80 (D): C 176.282 176.282 176.863 -0.581 RESID 80 (D): CA 54.536 54.536 55.661 -1.125 RESID 80 (D): CB 41.280 41.280 40.528 0.752 RESID 80 (D): H 8.406 8.406 8.568 -0.162 RESID 81 (S): N 116.240 116.240 112.252 3.988 RESID 81 (S): HA 4.501 4.501 4.411 0.090 RESID 81 (S): C 175.181 175.181 174.828 0.353 RESID 81 (S): CA 58.553 58.553 59.280 -0.727 RESID 81 (S): CB 64.017 64.017 62.351 1.666 RESID 81 (S): H 8.381 8.381 8.191 0.190 RESID 82 (E): N 123.005 123.005 120.768 2.237 RESID 82 (E): HA 4.224 4.224 4.457 -0.233 RESID 82 (E): C 177.429 177.429 177.399 0.030 RESID 82 (E): CA 58.624 58.624 58.726 -0.102 RESID 82 (E): CB 29.652 29.652 31.069 -1.417 RESID 82 (E): H 8.635 8.635 7.521 1.114 RESID 83 (E): N 118.813 118.813 116.599 2.214 RESID 83 (E): HA 4.065 4.065 4.301 -0.236 RESID 83 (E): C 178.511 178.511 178.653 -0.142 RESID 83 (E): CA 59.436 59.436 58.176 1.260 RESID 83 (E): CB 29.487 29.487 29.767 -0.280 RESID 83 (E): H 8.436 8.436 8.370 0.066 RESID 84 (E): N 118.916 118.916 120.490 -1.574 RESID 84 (E): HA 4.228 4.228 4.321 -0.093 RESID 84 (E): C 178.869 178.869 178.452 0.417 RESID 84 (E): CA 59.003 59.003 59.002 0.000 RESID 84 (E): CB 29.997 29.997 30.247 -0.249 RESID 84 (E): H 8.132 8.132 7.655 0.477 RESID 85 (L): N 121.056 121.056 119.402 1.654 RESID 85 (L): HA 4.325 4.325 4.328 -0.003 RESID 85 (L): C 178.906 178.906 179.188 -0.282 RESID 85 (L): CA 57.921 57.921 58.003 -0.082 RESID 85 (L): CB 41.983 41.983 41.633 0.350 RESID 85 (L): H 8.027 8.027 8.266 -0.239 RESID 86 (I): N 121.050 121.050 119.531 1.519 RESID 86 (I): HA 3.825 3.825 3.952 -0.127 RESID 86 (I): C 178.159 178.159 177.596 0.563 RESID 86 (I): CA 64.848 64.848 64.834 0.014 RESID 86 (I): CB 38.148 38.148 37.943 0.205 RESID 86 (I): H 8.230 8.230 8.445 -0.215 RESID 87 (E): N 118.341 118.341 119.218 -0.877 RESID 87 (E): HA 4.012 4.012 4.101 -0.089 RESID 87 (E): C 179.183 179.183 178.897 0.286 RESID 87 (E): CA 59.078 59.078 59.476 -0.398 RESID 87 (E): CB 29.369 29.369 29.630 -0.261 RESID 87 (E): H 7.718 7.718 7.856 -0.138 RESID 88 (A): N 121.292 121.292 122.201 -0.909 RESID 88 (A): HA 3.880 3.880 4.341 -0.461 RESID 88 (A): C 178.594 178.594 179.498 -0.904 RESID 88 (A): CA 55.200 55.200 54.827 0.373 RESID 88 (A): CB 17.291 17.291 18.621 -1.330 RESID 88 (A): H 8.038 8.038 7.932 0.106 RESID 89 (F): N 118.869 118.869 119.424 -0.555 RESID 89 (F): HA 2.974 2.974 4.051 -1.077 RESID 89 (F): C 176.920 176.920 177.158 -0.238 RESID 89 (F): CA 62.274 62.274 61.557 0.717 RESID 89 (F): CB 39.238 39.238 39.372 -0.134 RESID 89 (F): H 8.442 8.442 8.864 -0.422 RESID 90 (K): N 114.673 114.673 117.207 -2.534 RESID 90 (K): HA 3.826 3.826 3.977 -0.151 RESID 90 (K): C 178.143 178.143 177.895 0.248 RESID 90 (K): CA 58.993 58.993 59.309 -0.316 RESID 90 (K): CB 32.835 32.835 32.424 0.411 RESID 90 (K): H 7.651 7.651 7.551 0.100 RESID 91 (V): N 118.655 118.655 117.838 0.817 RESID 91 (V): HA 3.289 3.289 3.717 -0.428 RESID 91 (V): C 176.506 176.506 177.510 -1.004 RESID 91 (V): CA 65.581 65.581 65.187 0.394 RESID 91 (V): CB 30.954 30.954 31.695 -0.741 RESID 91 (V): H 7.289 7.289 7.207 0.082 RESID 92 (F): N 115.100 115.100 117.359 -2.259 RESID 92 (F): HA 4.131 4.131 4.181 -0.050 RESID 92 (F): C 175.735 175.735 176.707 -0.972 RESID 92 (F): CA 60.560 60.560 61.016 -0.456 RESID 92 (F): CB 40.660 40.660 39.372 1.288 RESID 92 (F): H 6.788 6.788 7.906 -1.118 RESID 93 (D): N 115.789 115.789 119.743 -3.954 RESID 93 (D): HA 4.508 4.508 4.535 -0.027 RESID 93 (D): C 177.583 177.583 176.409 1.174 RESID 93 (D): CA 51.872 51.872 54.564 -2.692 RESID 93 (D): CB 38.448 38.448 39.497 -1.049 RESID 93 (D): H 7.720 7.720 7.829 -0.109 RESID 94 (R): N 124.129 124.129 122.364 1.765 RESID 94 (R): HA 3.817 3.817 4.028 -0.211 RESID 94 (R): C 178.022 178.022 177.769 0.253 RESID 94 (R): CA 59.454 59.454 58.171 1.283 RESID 94 (R): CB 30.867 30.867 30.365 0.502 RESID 94 (R): H 7.511 7.511 7.852 -0.341 RESID 95 (D): N 113.762 113.762 118.380 -4.618 RESID 95 (D): HA 4.531 4.531 4.469 0.062 RESID 95 (D): C 177.952 177.952 176.943 1.009 RESID 95 (D): CA 53.019 53.019 55.392 -2.373 RESID 95 (D): CB 39.675 39.675 40.834 -1.159 RESID 95 (D): H 8.278 8.278 7.992 0.286 RESID 96 (G): N 108.646 108.646 107.457 1.189 RESID 96 (G): C 175.040 175.040 174.745 0.295 RESID 96 (G): CA 47.097 47.097 45.709 1.388 RESID 96 (G): H 7.745 7.745 7.957 -0.212 RESID 97 (N): N 119.389 119.389 117.430 1.959 RESID 97 (N): HA 4.611 4.611 4.727 -0.116 RESID 97 (N): C 176.101 176.101 176.263 -0.162 RESID 97 (N): CA 52.563 52.563 52.871 -0.308 RESID 97 (N): CB 37.775 37.775 38.785 -1.010 RESID 97 (N): H 8.202 8.202 8.094 0.108 RESID 98 (G): N 113.536 113.536 108.138 5.398 RESID 98 (G): C 172.995 172.995 172.950 0.045 RESID 98 (G): CA 45.281 45.281 45.042 0.239 RESID 98 (G): H 10.849 10.849 8.234 2.615 RESID 99 (L): N 119.091 119.091 119.133 -0.042 RESID 99 (L): HA 4.885 4.885 4.815 0.070 RESID 99 (L): C 175.779 175.779 175.315 0.464 RESID 99 (L): CA 52.679 52.679 54.202 -1.523 RESID 99 (L): CB 46.301 46.301 45.761 0.540 RESID 99 (L): H 7.491 7.491 8.452 -0.961 RESID 100 (I): N 128.255 128.255 124.161 4.094 RESID 100 (I): HA 4.708 4.708 4.580 0.128 RESID 100 (I): C 175.828 175.828 175.560 0.268 RESID 100 (I): CA 61.451 61.451 60.284 1.167 RESID 100 (I): CB 38.773 38.773 39.661 -0.888 RESID 100 (I): H 9.961 9.961 8.285 1.676 RESID 101 (S): N 124.506 124.506 123.023 1.483 RESID 101 (S): HA 4.783 4.783 5.007 -0.224 RESID 101 (S): C 174.834 174.834 175.357 -0.523 RESID 101 (S): CA 55.506 55.506 56.822 -1.317 RESID 101 (S): CB 67.093 67.093 65.156 1.938 RESID 101 (S): H 9.270 9.270 8.964 0.306 RESID 102 (A): N 123.242 123.242 123.898 -0.656 RESID 102 (A): HA 3.872 3.872 4.027 -0.155 RESID 102 (A): C 179.294 179.294 178.526 0.768 RESID 102 (A): CA 55.722 55.722 55.436 0.286 RESID 102 (A): CB 17.942 17.942 18.449 -0.507 RESID 102 (A): H 9.219 9.219 9.082 0.137 RESID 103 (A): N 118.440 118.440 118.467 -0.027 RESID 103 (A): HA 4.065 4.065 4.117 -0.051 RESID 103 (A): C 181.791 181.791 179.274 2.517 RESID 103 (A): CA 55.100 55.100 53.972 1.128 RESID 103 (A): CB 18.303 18.303 18.481 -0.178 RESID 103 (A): H 8.206 8.206 8.441 -0.235 RESID 104 (E): N 120.314 120.314 119.160 1.154 RESID 104 (E): HA 4.022 4.022 4.102 -0.080 RESID 104 (E): C 178.034 178.034 178.847 -0.813 RESID 104 (E): CA 59.680 59.680 58.997 0.683 RESID 104 (E): CB 28.956 28.956 29.514 -0.558 RESID 104 (E): H 7.905 7.905 7.631 0.274 RESID 105 (L): N 119.500 119.500 120.622 -1.122 RESID 105 (L): HA 4.109 4.109 4.320 -0.211 RESID 105 (L): C 178.607 178.607 178.160 0.447 RESID 105 (L): CA 58.633 58.633 58.497 0.136 RESID 105 (L): CB 42.242 42.242 42.178 0.064 RESID 105 (L): H 8.586 8.586 8.059 0.527 RESID 106 (R): N 116.602 116.602 117.626 -1.024 RESID 106 (R): HA 3.831 3.831 4.006 -0.175 RESID 106 (R): C 178.932 178.932 178.671 0.261 RESID 106 (R): CA 60.018 60.018 59.341 0.677 RESID 106 (R): CB 30.671 30.671 29.178 1.493 RESID 106 (R): H 8.690 8.690 7.702 0.988 RESID 107 (H): N 119.516 119.516 118.723 0.793 RESID 107 (H): HA 4.199 4.199 4.348 -0.149 RESID 107 (H): C 177.974 177.974 177.455 0.519 RESID 107 (H): CA 60.144 60.144 59.934 0.210 RESID 107 (H): CB 31.385 31.385 30.078 1.307 RESID 107 (H): H 7.992 7.992 7.889 0.103 RESID 108 (V): N 119.415 119.415 119.842 -0.427 RESID 108 (V): HA 3.565 3.565 3.663 -0.098 RESID 108 (V): C 178.357 178.357 177.388 0.969 RESID 108 (V): CA 66.815 66.815 65.880 0.935 RESID 108 (V): CB 31.998 31.998 31.493 0.505 RESID 108 (V): H 8.770 8.770 7.531 1.239 RESID 109 (M): N 115.732 115.732 119.026 -3.294 RESID 109 (M): HA 4.244 4.244 4.233 0.011 RESID 109 (M): C 178.815 178.815 178.503 0.312 RESID 109 (M): CA 58.435 58.435 58.239 0.196 RESID 109 (M): CB 30.722 30.722 31.942 -1.220 RESID 109 (M): H 8.498 8.498 8.834 -0.336 RESID 110 (T): N 114.958 114.958 113.942 1.016 RESID 110 (T): HA 3.995 3.995 4.118 -0.123 RESID 110 (T): C 178.024 178.024 176.767 1.257 RESID 110 (T): CA 66.750 66.750 65.892 0.858 RESID 110 (T): CB 68.435 68.435 68.579 -0.145 RESID 110 (T): H 7.869 7.869 8.002 -0.133 RESID 111 (N): N 122.242 122.242 118.815 3.427 RESID 111 (N): HA 4.443 4.443 4.521 -0.078 RESID 111 (N): C 176.395 176.395 177.251 -0.856 RESID 111 (N): CA 55.992 55.992 55.589 0.404 RESID 111 (N): CB 38.394 38.394 38.407 -0.013 RESID 111 (N): H 7.798 7.798 7.539 0.259 RESID 112 (L): N 118.707 118.707 118.731 -0.024 RESID 112 (L): HA 4.410 4.410 4.317 0.093 RESID 112 (L): C 176.732 176.732 177.538 -0.806 RESID 112 (L): CA 54.760 54.760 55.846 -1.086 RESID 112 (L): CB 41.340 41.340 42.194 -0.855 RESID 112 (L): H 7.906 7.906 7.709 0.197 RESID 113 (G): N 105.912 105.912 107.167 -1.255 RESID 113 (G): C 174.243 174.243 173.623 0.620 RESID 113 (G): CA 45.913 45.913 44.585 1.328 RESID 113 (G): H 7.646 7.646 7.552 0.094 RESID 114 (E): N 120.382 120.382 119.914 0.468 RESID 114 (E): HA 4.449 4.449 4.497 -0.048 RESID 114 (E): C 174.862 174.862 174.988 -0.126 RESID 114 (E): CA 54.226 54.226 55.785 -1.558 RESID 114 (E): CB 30.091 30.091 33.020 -2.929 RESID 114 (E): H 8.092 8.092 8.148 -0.056 RESID 115 (K): N 124.202 124.202 123.772 0.430 RESID 115 (K): HA 4.340 4.340 4.437 -0.097 RESID 115 (K): C 175.509 175.509 175.912 -0.403 RESID 115 (K): CA 55.801 55.801 55.790 0.011 RESID 115 (K): CB 31.785 31.785 33.263 -1.478 RESID 115 (K): H 8.540 8.540 8.295 0.245 RESID 116 (L): N 125.733 125.733 124.974 0.759 RESID 116 (L): HA 4.819 4.819 4.541 0.278 RESID 116 (L): C 177.972 177.972 176.619 1.353 RESID 116 (L): CA 53.787 53.787 54.290 -0.503 RESID 116 (L): CB 44.938 44.938 45.829 -0.891 RESID 116 (L): H 8.127 8.127 8.326 -0.199 RESID 117 (T): N 114.717 114.717 116.720 -2.003 RESID 117 (T): HA 4.460 4.460 4.380 0.080 RESID 117 (T): C 175.475 175.475 175.022 0.453 RESID 117 (T): CA 60.638 60.638 60.967 -0.329 RESID 117 (T): CB 70.812 70.812 69.845 0.967 RESID 117 (T): H 9.298 9.298 8.338 0.960 RESID 118 (D): N 120.800 120.800 121.688 -0.888 RESID 118 (D): HA 4.238 4.238 4.318 -0.080 RESID 118 (D): C 178.667 178.667 177.969 0.698 RESID 118 (D): CA 58.058 58.058 58.703 -0.645 RESID 118 (D): CB 39.564 39.564 40.761 -1.197 RESID 118 (D): H 8.872 8.872 8.761 0.111 RESID 119 (D): N 118.011 118.011 117.998 0.013 RESID 119 (D): HA 4.418 4.418 4.493 -0.075 RESID 119 (D): C 178.662 178.662 178.378 0.284 RESID 119 (D): CA 57.108 57.108 56.699 0.409 RESID 119 (D): CB 40.316 40.316 40.148 0.169 RESID 119 (D): H 8.311 8.311 8.360 -0.049 RESID 120 (E): N 120.926 120.926 119.552 1.374 RESID 120 (E): HA 3.996 3.996 4.369 -0.373 RESID 120 (E): C 179.894 179.894 178.639 1.255 RESID 120 (E): CA 59.272 59.272 59.023 0.249 RESID 120 (E): CB 30.355 30.355 29.675 0.680 RESID 120 (E): H 7.711 7.711 8.227 -0.516 RESID 121 (V): N 120.807 120.807 119.193 1.614 RESID 121 (V): HA 3.597 3.597 3.758 -0.161 RESID 121 (V): C 177.225 177.225 177.310 -0.085 RESID 121 (V): CA 66.936 66.936 66.373 0.563 RESID 121 (V): CB 31.327 31.327 32.140 -0.813 RESID 121 (V): H 8.093 8.093 7.915 0.178 RESID 122 (D): N 119.435 119.435 119.952 -0.517 RESID 122 (D): HA 4.326 4.326 4.308 0.018 RESID 122 (D): C 179.112 179.112 178.231 0.881 RESID 122 (D): CA 57.613 57.613 58.029 -0.416 RESID 122 (D): CB 40.525 40.525 41.084 -0.559 RESID 122 (D): H 7.992 7.992 8.154 -0.162 RESID 123 (E): N 119.496 119.496 118.281 1.215 RESID 123 (E): HA 4.000 4.000 4.107 -0.107 RESID 123 (E): C 177.979 177.979 178.731 -0.752 RESID 123 (E): CA 59.242 59.242 58.711 0.531 RESID 123 (E): CB 29.471 29.471 29.272 0.199 RESID 123 (E): H 7.959 7.959 7.820 0.139 RESID 124 (M): N 119.608 119.608 118.991 0.617 RESID 124 (M): HA 4.012 4.012 4.204 -0.192 RESID 124 (M): C 178.784 178.784 178.674 0.110 RESID 124 (M): CA 59.374 59.374 59.023 0.351 RESID 124 (M): CB 33.196 33.196 32.842 0.354 RESID 124 (M): H 7.801 7.801 7.334 0.467 RESID 125 (I): N 117.471 117.471 119.114 -1.643 RESID 125 (I): HA 3.492 3.492 3.759 -0.267 RESID 125 (I): C 177.146 177.146 178.021 -0.875 RESID 125 (I): CA 64.399 64.399 65.288 -0.889 RESID 125 (I): CB 36.555 36.555 37.464 -0.909 RESID 125 (I): H 7.928 7.928 8.055 -0.127 RESID 126 (R): N 118.017 118.017 119.389 -1.372 RESID 126 (R): HA 3.998 3.998 4.040 -0.042 RESID 126 (R): C 179.310 179.310 177.857 1.453 RESID 126 (R): CA 59.669 59.669 59.365 0.304 RESID 126 (R): CB 30.240 30.240 29.870 0.369 RESID 126 (R): H 8.244 8.244 7.524 0.720 RESID 127 (E): N 115.902 115.902 117.053 -1.151 RESID 127 (E): HA 3.995 3.995 4.198 -0.203 RESID 127 (E): C 177.219 177.219 177.386 -0.167 RESID 127 (E): CA 58.582 58.582 58.226 0.356 RESID 127 (E): CB 29.841 29.841 30.058 -0.217 RESID 127 (E): H 7.891 7.891 7.504 0.387 RESID 128 (A): N 118.763 118.763 120.698 -1.935 RESID 128 (A): HA 4.450 4.450 4.329 0.121 RESID 128 (A): C 177.888 177.888 177.055 0.833 RESID 128 (A): CA 51.921 51.921 52.721 -0.800 RESID 128 (A): CB 21.491 21.491 20.303 1.188 RESID 128 (A): H 7.298 7.298 7.332 -0.034 RESID 129 (D): N 117.823 117.823 119.298 -1.475 RESID 129 (D): HA 4.455 4.455 4.789 -0.334 RESID 129 (D): C 175.969 175.969 176.806 -0.837 RESID 129 (D): CA 54.259 54.259 54.708 -0.449 RESID 129 (D): CB 40.432 40.432 40.953 -0.521 RESID 129 (D): H 7.997 7.997 8.312 -0.315 RESID 130 (I): N 127.724 127.724 124.367 3.357 RESID 130 (I): HA 3.976 3.976 3.996 -0.020 RESID 130 (I): C 177.720 177.720 176.741 0.979 RESID 130 (I): CA 62.755 62.755 62.724 0.031 RESID 130 (I): CB 38.248 38.248 38.682 -0.434 RESID 130 (I): H 8.408 8.408 8.263 0.145 RESID 131 (D): N 116.998 116.998 118.654 -1.656 RESID 131 (D): HA 4.542 4.542 4.520 0.022 RESID 131 (D): C 178.247 178.247 177.237 1.010 RESID 131 (D): CA 53.739 53.739 54.385 -0.645 RESID 131 (D): CB 39.838 39.838 40.581 -0.743 RESID 131 (D): H 8.224 8.224 8.180 0.044 RESID 132 (G): N 108.645 108.645 108.285 0.360 RESID 132 (G): C 175.298 175.298 175.063 0.235 RESID 132 (G): CA 47.360 47.360 46.019 1.341 RESID 132 (G): H 7.585 7.585 8.310 -0.725 RESID 133 (D): N 120.990 120.990 120.437 0.553 RESID 133 (D): HA 4.613 4.613 4.531 0.082 RESID 133 (D): C 179.110 179.110 177.672 1.438 RESID 133 (D): CA 53.569 53.569 53.811 -0.242 RESID 133 (D): CB 40.360 40.360 41.595 -1.235 RESID 133 (D): H 8.371 8.371 8.109 0.262 RESID 134 (G): N 115.313 115.313 109.900 5.413 RESID 134 (G): C 172.177 172.177 172.312 -0.135 RESID 134 (G): CA 46.050 46.050 44.884 1.166 RESID 134 (G): H 10.474 10.474 8.669 1.805 RESID 135 (H): N 116.095 116.095 117.059 -0.964 RESID 135 (H): HA 5.049 5.049 5.191 -0.142 RESID 135 (H): C 174.742 174.742 174.438 0.304 RESID 135 (H): CA 54.109 54.109 54.682 -0.573 RESID 135 (H): CB 34.766 34.766 33.487 1.279 RESID 135 (H): H 8.299 8.299 7.935 0.364 RESID 136 (I): N 124.511 124.511 123.657 0.854 RESID 136 (I): HA 5.168 5.168 4.219 0.949 RESID 136 (I): C 175.993 175.993 175.470 0.523 RESID 136 (I): CA 59.892 59.892 61.404 -1.512 RESID 136 (I): CB 39.390 39.390 38.036 1.354 RESID 136 (I): H 9.286 9.286 8.803 0.483 RESID 137 (N): N 129.252 129.252 124.961 4.291 RESID 137 (N): HA 5.436 5.436 5.127 0.309 RESID 137 (N): C 175.376 175.376 176.078 -0.702 RESID 137 (N): CA 51.057 51.057 51.559 -0.503 RESID 137 (N): CB 37.942 37.942 41.657 -3.715 RESID 137 (N): H 9.478 9.478 8.241 1.237 RESID 138 (Y): N 119.148 119.148 122.194 -3.046 RESID 138 (Y): HA 3.507 3.507 3.729 -0.222 RESID 138 (Y): C 176.123 176.123 177.234 -1.111 RESID 138 (Y): CA 62.760 62.760 62.359 0.401 RESID 138 (Y): CB 37.477 37.477 38.576 -1.099 RESID 138 (Y): H 8.673 8.673 8.905 -0.232 RESID 139 (E): N 118.718 118.718 117.538 1.180 RESID 139 (E): HA 3.662 3.662 3.838 -0.176 RESID 139 (E): C 180.434 180.434 178.639 1.795 RESID 139 (E): CA 60.112 60.112 59.395 0.717 RESID 139 (E): CB 29.048 29.048 28.708 0.340 RESID 139 (E): H 8.079 8.079 8.430 -0.351 RESID 140 (E): N 119.561 119.561 119.130 0.431 RESID 140 (E): HA 3.994 3.994 4.124 -0.130 RESID 140 (E): C 179.295 179.295 178.505 0.790 RESID 140 (E): CA 58.304 58.304 59.098 -0.794 RESID 140 (E): CB 29.903 29.903 29.377 0.526 RESID 140 (E): H 8.814 8.814 8.256 0.558 RESID 141 (F): N 124.341 124.341 120.803 3.538 RESID 141 (F): HA 3.968 3.968 4.219 -0.251 RESID 141 (F): C 176.525 176.525 176.747 -0.222 RESID 141 (F): CA 61.505 61.505 60.641 0.864 RESID 141 (F): CB 39.916 39.916 39.173 0.743 RESID 141 (F): H 8.944 8.944 8.084 0.860 RESID 142 (V): N 119.442 119.442 118.568 0.874 RESID 142 (V): HA 3.096 3.096 3.339 -0.243 RESID 142 (V): C 177.697 177.697 177.818 -0.121 RESID 142 (V): CA 67.281 67.281 66.798 0.483 RESID 142 (V): CB 31.595 31.595 31.209 0.386 RESID 142 (V): H 8.525 8.525 7.566 0.959 RESID 143 (R): N 116.201 116.201 118.882 -2.681 RESID 143 (R): HA 3.910 3.910 4.051 -0.141 RESID 143 (R): C 178.643 178.643 177.868 0.775 RESID 143 (R): CA 58.981 58.981 58.689 0.292 RESID 143 (R): CB 29.859 29.859 29.698 0.161 RESID 143 (R): H 7.318 7.318 7.235 0.083 RESID 144 (M): N 117.446 117.446 120.212 -2.766 RESID 144 (M): HA 4.108 4.108 3.984 0.124 RESID 144 (M): C 177.259 177.259 178.108 -0.849 RESID 144 (M): CA 57.831 57.831 59.366 -1.535 RESID 144 (M): CB 33.121 33.121 32.697 0.424 RESID 144 (M): H 7.563 7.563 7.565 -0.002 RESID 145 (M): N 116.143 116.143 117.485 -1.342 RESID 145 (M): HA 4.265 4.265 4.001 0.264 RESID 145 (M): C 177.751 177.751 177.357 0.394 RESID 145 (M): CA 55.510 55.510 58.488 -2.978 RESID 145 (M): CB 31.898 31.898 32.347 -0.449 RESID 145 (M): H 7.684 7.684 7.773 -0.089 RESID 146 (V): N 114.592 114.592 115.384 -0.792 RESID 146 (V): HA 4.257 4.257 4.087 0.170 RESID 146 (V): C 176.320 176.320 176.145 0.175 RESID 146 (V): CA 61.800 61.800 61.157 0.643 RESID 146 (V): CB 32.293 32.293 29.380 2.913 RESID 146 (V): H 7.771 7.771 7.570 0.201 RESID 147 (S): N 118.964 118.964 115.675 3.289 RESID 147 (S): HA 4.386 4.386 4.430 -0.044 RESID 147 (S): C 173.437 173.437 174.309 -0.872 RESID 147 (S): CA 58.924 58.924 59.261 -0.337 RESID 147 (S): CB 63.615 63.615 64.491 -0.876 RESID 147 (S): H 7.725 7.725 7.723 0.002 N HA C CA CB H RESID 78 (E): 5.606 0.244 0.771 -0.615 1.269 0.104 RESID 79 (Q): 2.613 -0.060 -1.187 -1.889 0.316 0.336 RESID 80 (D): 3.429 0.114 -0.581 -1.125 0.752 -0.162 RESID 81 (S): 3.988 0.090 0.353 -0.727 1.666 0.190 RESID 82 (E): 2.237 -0.233 0.030 -0.102 -1.417 1.114 RESID 83 (E): 2.214 -0.236 -0.142 1.260 -0.280 0.066 RESID 84 (E): -1.574 -0.093 0.417 0.000 -0.249 0.477 RESID 85 (L): 1.654 -0.003 -0.282 -0.082 0.350 -0.239 RESID 86 (I): 1.519 -0.127 0.563 0.014 0.205 -0.215 RESID 87 (E): -0.877 -0.089 0.286 -0.398 -0.261 -0.138 RESID 88 (A): -0.909 -0.461 -0.904 0.373 -1.330 0.106 RESID 89 (F): -0.555 -1.077 -0.238 0.717 -0.134 -0.422 RESID 90 (K): -2.534 -0.151 0.248 -0.316 0.411 0.100 RESID 91 (V): 0.817 -0.428 -1.004 0.394 -0.741 0.082 RESID 92 (F): -2.259 -0.050 -0.972 -0.456 1.288 -1.118 RESID 93 (D): -3.954 -0.027 1.174 -2.692 -1.049 -0.109 RESID 94 (R): 1.765 -0.211 0.253 1.283 0.502 -0.341 RESID 95 (D): -4.618 0.062 1.009 -2.373 -1.159 0.286 RESID 96 (G): 1.189 ----- 0.295 1.388 ----- -0.212 RESID 97 (N): 1.959 -0.116 -0.162 -0.308 -1.010 0.108 RESID 98 (G): 5.398 ----- 0.045 0.239 ----- 2.615 RESID 99 (L): -0.042 0.070 0.464 -1.523 0.540 -0.961 RESID 100 (I): 4.094 0.128 0.268 1.167 -0.888 1.676 RESID 101 (S): 1.483 -0.224 -0.523 -1.317 1.938 0.306 RESID 102 (A): -0.656 -0.155 0.768 0.286 -0.507 0.137 RESID 103 (A): -0.027 -0.051 2.517 1.128 -0.178 -0.235 RESID 104 (E): 1.154 -0.080 -0.813 0.683 -0.558 0.274 RESID 105 (L): -1.122 -0.211 0.447 0.136 0.064 0.527 RESID 106 (R): -1.024 -0.175 0.261 0.677 1.493 0.988 RESID 107 (H): 0.793 -0.149 0.519 0.210 1.307 0.103 RESID 108 (V): -0.427 -0.098 0.969 0.935 0.505 1.239 RESID 109 (M): -3.294 0.011 0.312 0.196 -1.220 -0.336 RESID 110 (T): 1.016 -0.123 1.257 0.858 -0.145 -0.133 RESID 111 (N): 3.427 -0.078 -0.856 0.404 -0.013 0.259 RESID 112 (L): -0.024 0.093 -0.806 -1.086 -0.855 0.197 RESID 113 (G): -1.255 ----- 0.620 1.328 ----- 0.094 RESID 114 (E): 0.468 -0.048 -0.126 -1.558 -2.929 -0.056 RESID 115 (K): 0.430 -0.097 -0.403 0.011 -1.478 0.245 RESID 116 (L): 0.759 0.278 1.353 -0.503 -0.891 -0.199 RESID 117 (T): -2.003 0.080 0.453 -0.329 0.967 0.960 RESID 118 (D): -0.888 -0.080 0.698 -0.645 -1.197 0.111 RESID 119 (D): 0.013 -0.075 0.284 0.409 0.169 -0.049 RESID 120 (E): 1.374 -0.373 1.255 0.249 0.680 -0.516 RESID 121 (V): 1.614 -0.161 -0.085 0.563 -0.813 0.178 RESID 122 (D): -0.517 0.018 0.881 -0.416 -0.559 -0.162 RESID 123 (E): 1.215 -0.107 -0.752 0.531 0.199 0.139 RESID 124 (M): 0.617 -0.192 0.110 0.351 0.354 0.467 RESID 125 (I): -1.643 -0.267 -0.875 -0.889 -0.909 -0.127 RESID 126 (R): -1.372 -0.042 1.453 0.304 0.369 0.720 RESID 127 (E): -1.151 -0.203 -0.167 0.356 -0.217 0.387 RESID 128 (A): -1.935 0.121 0.833 -0.800 1.188 -0.034 RESID 129 (D): -1.475 -0.334 -0.837 -0.449 -0.521 -0.315 RESID 130 (I): 3.357 -0.020 0.979 0.031 -0.434 0.145 RESID 131 (D): -1.656 0.022 1.010 -0.645 -0.743 0.044 RESID 132 (G): 0.360 ----- 0.235 1.341 ----- -0.725 RESID 133 (D): 0.553 0.082 1.438 -0.242 -1.235 0.262 RESID 134 (G): 5.413 ----- -0.135 1.166 ----- 1.805 RESID 135 (H): -0.964 -0.142 0.304 -0.573 1.279 0.364 RESID 136 (I): 0.854 0.949 0.523 -1.512 1.354 0.483 RESID 137 (N): 4.291 0.309 -0.702 -0.503 -3.715 1.237 RESID 138 (Y): -3.046 -0.222 -1.111 0.401 -1.099 -0.232 RESID 139 (E): 1.180 -0.176 1.795 0.717 0.340 -0.351 RESID 140 (E): 0.431 -0.130 0.790 -0.794 0.526 0.558 RESID 141 (F): 3.538 -0.251 -0.222 0.864 0.743 0.860 RESID 142 (V): 0.874 -0.243 -0.121 0.483 0.386 0.959 RESID 143 (R): -2.681 -0.141 0.775 0.292 0.161 0.083 RESID 144 (M): -2.766 0.124 -0.849 -1.535 0.424 -0.002 RESID 145 (M): -1.342 0.264 0.394 -2.978 -0.449 -0.089 RESID 146 (V): -0.792 0.170 0.175 0.643 2.913 0.201 RESID 147 (S): 3.289 -0.044 -0.872 -0.337 -0.876 0.002 DATA CS_STAT_INFO N RMS: 2.272 ppm Count: 70 Average Difference: -0.394 +/- 2.253 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 76 Average Difference: 0.036 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.788 ppm Count: 71 Average Difference: -0.193 +/- 0.770 ppm DATA CS_STAT_INFO CA RMS: 0.956 ppm Count: 71 Average Difference: 0.111 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 1.080 ppm Count: 66 Average Difference: 0.084 +/- 1.085 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 70 Average Difference: -0.202 +/- 0.600 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 77 (K): HA 4.355 4.355 4.345 0.010 RESID 77 (K): C 176.202 176.202 177.159 -0.957 RESID 77 (K): CA 56.379 56.379 56.476 -0.097 RESID 77 (K): CB 32.944 32.944 32.836 0.109 RESID 78 (E): N 123.146 123.146 118.181 4.965 RESID 78 (E): HA 4.234 4.234 3.769 0.465 RESID 78 (E): C 176.521 176.521 177.812 -1.291 RESID 78 (E): CA 57.084 57.084 59.091 -2.007 RESID 78 (E): CB 29.974 29.974 28.239 1.735 RESID 78 (E): H 8.747 8.747 8.689 0.058 RESID 79 (Q): N 120.488 120.488 119.049 1.439 RESID 79 (Q): HA 4.336 4.336 4.086 0.250 RESID 79 (Q): C 175.676 175.676 178.394 -2.718 RESID 79 (Q): CA 56.033 56.033 58.676 -2.643 RESID 79 (Q): CB 29.556 29.556 28.666 0.890 RESID 79 (Q): H 8.432 8.432 8.379 0.053 RESID 80 (D): N 121.743 121.743 118.123 3.620 RESID 80 (D): HA 4.654 4.654 4.433 0.221 RESID 80 (D): C 176.282 176.282 177.815 -1.533 RESID 80 (D): CA 54.536 54.536 56.878 -2.342 RESID 80 (D): CB 41.280 41.280 40.316 0.965 RESID 80 (D): H 8.406 8.406 8.619 -0.213 RESID 81 (S): N 116.240 116.240 112.986 3.254 RESID 81 (S): HA 4.501 4.501 4.463 0.038 RESID 81 (S): C 175.181 175.181 175.467 -0.286 RESID 81 (S): CA 58.553 58.553 60.370 -1.817 RESID 81 (S): CB 64.017 64.017 63.401 0.615 RESID 81 (S): H 8.381 8.381 7.751 0.630 RESID 82 (E): N 123.005 123.005 119.959 3.046 RESID 82 (E): HA 4.224 4.224 4.530 -0.306 RESID 82 (E): C 177.429 177.429 177.676 -0.247 RESID 82 (E): CA 58.624 58.624 58.294 0.331 RESID 82 (E): CB 29.652 29.652 31.158 -1.506 RESID 82 (E): H 8.635 8.635 8.040 0.595 RESID 83 (E): N 118.813 118.813 118.133 0.680 RESID 83 (E): HA 4.065 4.065 4.317 -0.252 RESID 83 (E): C 178.511 178.511 178.566 -0.055 RESID 83 (E): CA 59.436 59.436 58.451 0.985 RESID 83 (E): CB 29.487 29.487 29.813 -0.326 RESID 83 (E): H 8.436 8.436 8.029 0.407 RESID 84 (E): N 118.916 118.916 120.027 -1.111 RESID 84 (E): HA 4.228 4.228 4.321 -0.093 RESID 84 (E): C 178.869 178.869 178.485 0.384 RESID 84 (E): CA 59.003 59.003 58.637 0.366 RESID 84 (E): CB 29.997 29.997 30.438 -0.441 RESID 84 (E): H 8.132 8.132 7.765 0.367 RESID 85 (L): N 121.056 121.056 119.805 1.251 RESID 85 (L): HA 4.325 4.325 4.285 0.040 RESID 85 (L): C 178.906 178.906 179.159 -0.253 RESID 85 (L): CA 57.921 57.921 57.723 0.198 RESID 85 (L): CB 41.983 41.983 41.601 0.382 RESID 85 (L): H 8.027 8.027 7.650 0.377 RESID 86 (I): N 121.050 121.050 119.899 1.151 RESID 86 (I): HA 3.825 3.825 3.616 0.209 RESID 86 (I): C 178.159 178.159 177.527 0.632 RESID 86 (I): CA 64.848 64.848 64.934 -0.086 RESID 86 (I): CB 38.148 38.148 37.825 0.323 RESID 86 (I): H 8.230 8.230 8.375 -0.145 RESID 87 (E): N 118.341 118.341 119.611 -1.270 RESID 87 (E): HA 4.012 4.012 4.101 -0.089 RESID 87 (E): C 179.183 179.183 178.718 0.465 RESID 87 (E): CA 59.078 59.078 59.313 -0.235 RESID 87 (E): CB 29.369 29.369 29.742 -0.374 RESID 87 (E): H 7.718 7.718 7.764 -0.046 RESID 88 (A): N 121.292 121.292 122.207 -0.915 RESID 88 (A): HA 3.880 3.880 4.261 -0.381 RESID 88 (A): C 178.594 178.594 179.489 -0.895 RESID 88 (A): CA 55.200 55.200 54.791 0.409 RESID 88 (A): CB 17.291 17.291 18.470 -1.179 RESID 88 (A): H 8.038 8.038 7.641 0.397 RESID 89 (F): N 118.869 118.869 119.383 -0.514 RESID 89 (F): HA 2.974 2.974 3.898 -0.924 RESID 89 (F): C 176.920 176.920 177.289 -0.369 RESID 89 (F): CA 62.274 62.274 62.099 0.175 RESID 89 (F): CB 39.238 39.238 39.396 -0.158 RESID 89 (F): H 8.442 8.442 8.966 -0.524 RESID 90 (K): N 114.673 114.673 117.626 -2.953 RESID 90 (K): HA 3.826 3.826 4.045 -0.219 RESID 90 (K): C 178.143 178.143 177.970 0.173 RESID 90 (K): CA 58.993 58.993 59.690 -0.696 RESID 90 (K): CB 32.835 32.835 32.261 0.574 RESID 90 (K): H 7.651 7.651 7.602 0.049 RESID 91 (V): N 118.655 118.655 117.354 1.301 RESID 91 (V): HA 3.289 3.289 3.817 -0.528 RESID 91 (V): C 176.506 176.506 177.287 -0.781 RESID 91 (V): CA 65.581 65.581 64.715 0.866 RESID 91 (V): CB 30.954 30.954 32.063 -1.109 RESID 91 (V): H 7.289 7.289 7.216 0.073 RESID 92 (F): N 115.100 115.100 117.659 -2.559 RESID 92 (F): HA 4.131 4.131 4.203 -0.072 RESID 92 (F): C 175.735 175.735 176.252 -0.517 RESID 92 (F): CA 60.560 60.560 60.511 0.049 RESID 92 (F): CB 40.660 40.660 39.439 1.221 RESID 92 (F): H 6.788 6.788 7.869 -1.081 RESID 93 (D): N 115.789 115.789 119.314 -3.525 RESID 93 (D): HA 4.508 4.508 4.715 -0.207 RESID 93 (D): C 177.583 177.583 177.147 0.436 RESID 93 (D): CA 51.872 51.872 52.608 -0.737 RESID 93 (D): CB 38.448 38.448 39.632 -1.184 RESID 93 (D): H 7.720 7.720 7.812 -0.092 RESID 94 (R): N 124.129 124.129 123.870 0.259 RESID 94 (R): HA 3.817 3.817 4.003 -0.186 RESID 94 (R): C 178.022 178.022 177.600 0.422 RESID 94 (R): CA 59.454 59.454 58.231 1.223 RESID 94 (R): CB 30.867 30.867 29.822 1.045 RESID 94 (R): H 7.511 7.511 7.684 -0.173 RESID 95 (D): N 113.762 113.762 118.014 -4.252 RESID 95 (D): HA 4.531 4.531 4.440 0.091 RESID 95 (D): C 177.952 177.952 176.891 1.061 RESID 95 (D): CA 53.019 53.019 54.435 -1.416 RESID 95 (D): CB 39.675 39.675 40.736 -1.061 RESID 95 (D): H 8.278 8.278 7.782 0.496 RESID 96 (G): N 108.646 108.646 108.173 0.473 RESID 96 (G): C 175.040 175.040 175.248 -0.208 RESID 96 (G): CA 47.097 47.097 46.100 0.997 RESID 96 (G): H 7.745 7.745 7.764 -0.019 RESID 97 (N): N 119.389 119.389 117.735 1.654 RESID 97 (N): HA 4.611 4.611 4.714 -0.103 RESID 97 (N): C 176.101 176.101 176.664 -0.563 RESID 97 (N): CA 52.563 52.563 52.968 -0.405 RESID 97 (N): CB 37.775 37.775 39.325 -1.550 RESID 97 (N): H 8.202 8.202 7.765 0.437 RESID 98 (G): N 113.536 113.536 107.612 5.924 RESID 98 (G): C 172.995 172.995 173.300 -0.305 RESID 98 (G): CA 45.281 45.281 45.214 0.067 RESID 98 (G): H 10.849 10.849 8.682 2.167 RESID 99 (L): N 119.091 119.091 120.720 -1.629 RESID 99 (L): HA 4.885 4.885 5.053 -0.168 RESID 99 (L): C 175.779 175.779 176.296 -0.517 RESID 99 (L): CA 52.679 52.679 54.400 -1.721 RESID 99 (L): CB 46.301 46.301 44.009 2.292 RESID 99 (L): H 7.491 7.491 7.714 -0.223 RESID 100 (I): N 128.255 128.255 123.876 4.379 RESID 100 (I): HA 4.708 4.708 4.614 0.094 RESID 100 (I): C 175.828 175.828 175.660 0.168 RESID 100 (I): CA 61.451 61.451 60.200 1.251 RESID 100 (I): CB 38.773 38.773 40.013 -1.240 RESID 100 (I): H 9.961 9.961 8.569 1.392 RESID 101 (S): N 124.506 124.506 122.601 1.905 RESID 101 (S): HA 4.783 4.783 4.803 -0.019 RESID 101 (S): C 174.834 174.834 175.443 -0.609 RESID 101 (S): CA 55.506 55.506 56.784 -1.278 RESID 101 (S): CB 67.093 67.093 64.547 2.546 RESID 101 (S): H 9.270 9.270 8.725 0.545 RESID 102 (A): N 123.242 123.242 123.571 -0.329 RESID 102 (A): HA 3.872 3.872 4.037 -0.165 RESID 102 (A): C 179.294 179.294 178.712 0.582 RESID 102 (A): CA 55.722 55.722 55.411 0.311 RESID 102 (A): CB 17.942 17.942 18.168 -0.226 RESID 102 (A): H 9.219 9.219 8.982 0.237 RESID 103 (A): N 118.440 118.440 119.351 -0.911 RESID 103 (A): HA 4.065 4.065 4.139 -0.074 RESID 103 (A): C 181.791 181.791 179.694 2.097 RESID 103 (A): CA 55.100 55.100 54.391 0.709 RESID 103 (A): CB 18.303 18.303 18.435 -0.132 RESID 103 (A): H 8.206 8.206 8.352 -0.146 RESID 104 (E): N 120.314 120.314 119.247 1.067 RESID 104 (E): HA 4.022 4.022 4.076 -0.054 RESID 104 (E): C 178.034 178.034 178.757 -0.723 RESID 104 (E): CA 59.680 59.680 58.878 0.802 RESID 104 (E): CB 28.956 28.956 29.632 -0.676 RESID 104 (E): H 7.905 7.905 7.885 0.020 RESID 105 (L): N 119.500 119.500 120.608 -1.108 RESID 105 (L): HA 4.109 4.109 4.126 -0.017 RESID 105 (L): C 178.607 178.607 178.159 0.448 RESID 105 (L): CA 58.633 58.633 58.126 0.507 RESID 105 (L): CB 42.242 42.242 42.317 -0.075 RESID 105 (L): H 8.586 8.586 7.982 0.604 RESID 106 (R): N 116.602 116.602 117.551 -0.949 RESID 106 (R): HA 3.831 3.831 3.951 -0.120 RESID 106 (R): C 178.932 178.932 178.255 0.677 RESID 106 (R): CA 60.018 60.018 59.051 0.967 RESID 106 (R): CB 30.671 30.671 29.063 1.608 RESID 106 (R): H 8.690 8.690 7.775 0.915 RESID 107 (H): N 119.516 119.516 118.838 0.678 RESID 107 (H): HA 4.199 4.199 4.265 -0.066 RESID 107 (H): C 177.974 177.974 177.523 0.451 RESID 107 (H): CA 60.144 60.144 59.790 0.354 RESID 107 (H): CB 31.385 31.385 29.886 1.499 RESID 107 (H): H 7.992 7.992 7.848 0.144 RESID 108 (V): N 119.415 119.415 119.335 0.080 RESID 108 (V): HA 3.565 3.565 3.604 -0.039 RESID 108 (V): C 178.357 178.357 177.031 1.326 RESID 108 (V): CA 66.815 66.815 65.553 1.262 RESID 108 (V): CB 31.998 31.998 31.455 0.543 RESID 108 (V): H 8.770 8.770 7.438 1.332 RESID 109 (M): N 115.732 115.732 120.098 -4.366 RESID 109 (M): HA 4.244 4.244 4.068 0.176 RESID 109 (M): C 178.815 178.815 178.284 0.531 RESID 109 (M): CA 58.435 58.435 60.072 -1.637 RESID 109 (M): CB 30.722 30.722 32.604 -1.882 RESID 109 (M): H 8.498 8.498 8.185 0.313 RESID 110 (T): N 114.958 114.958 113.837 1.121 RESID 110 (T): HA 3.995 3.995 4.116 -0.121 RESID 110 (T): C 178.024 178.024 176.452 1.572 RESID 110 (T): CA 66.750 66.750 65.954 0.796 RESID 110 (T): CB 68.435 68.435 68.742 -0.307 RESID 110 (T): H 7.869 7.869 8.320 -0.451 RESID 111 (N): N 122.242 122.242 118.192 4.050 RESID 111 (N): HA 4.443 4.443 4.575 -0.132 RESID 111 (N): C 176.395 176.395 177.180 -0.785 RESID 111 (N): CA 55.992 55.992 55.146 0.846 RESID 111 (N): CB 38.394 38.394 38.586 -0.192 RESID 111 (N): H 7.798 7.798 7.520 0.278 RESID 112 (L): N 118.707 118.707 118.721 -0.014 RESID 112 (L): HA 4.410 4.410 4.228 0.182 RESID 112 (L): C 176.732 176.732 177.727 -0.995 RESID 112 (L): CA 54.760 54.760 55.752 -0.993 RESID 112 (L): CB 41.340 41.340 42.308 -0.968 RESID 112 (L): H 7.906 7.906 7.982 -0.076 RESID 113 (G): N 105.912 105.912 106.623 -0.711 RESID 113 (G): C 174.243 174.243 173.616 0.627 RESID 113 (G): CA 45.913 45.913 44.458 1.456 RESID 113 (G): H 7.646 7.646 7.568 0.078 RESID 114 (E): N 120.382 120.382 120.739 -0.357 RESID 114 (E): HA 4.449 4.449 4.604 -0.155 RESID 114 (E): C 174.862 174.862 175.319 -0.457 RESID 114 (E): CA 54.226 54.226 55.196 -0.970 RESID 114 (E): CB 30.091 30.091 32.581 -2.490 RESID 114 (E): H 8.092 8.092 8.444 -0.352 RESID 115 (K): N 124.202 124.202 124.673 -0.471 RESID 115 (K): HA 4.340 4.340 4.472 -0.132 RESID 115 (K): C 175.509 175.509 175.808 -0.299 RESID 115 (K): CA 55.801 55.801 55.581 0.220 RESID 115 (K): CB 31.785 31.785 32.413 -0.627 RESID 115 (K): H 8.540 8.540 8.528 0.012 RESID 116 (L): N 125.733 125.733 125.551 0.182 RESID 116 (L): HA 4.819 4.819 4.648 0.171 RESID 116 (L): C 177.972 177.972 176.637 1.335 RESID 116 (L): CA 53.787 53.787 53.768 0.019 RESID 116 (L): CB 44.938 44.938 45.223 -0.285 RESID 116 (L): H 8.127 8.127 8.343 -0.216 RESID 117 (T): N 114.717 114.717 115.701 -0.984 RESID 117 (T): HA 4.460 4.460 4.550 -0.090 RESID 117 (T): C 175.475 175.475 174.468 1.007 RESID 117 (T): CA 60.638 60.638 61.029 -0.391 RESID 117 (T): CB 70.812 70.812 70.839 -0.027 RESID 117 (T): H 9.298 9.298 7.902 1.396 RESID 118 (D): N 120.800 120.800 121.231 -0.431 RESID 118 (D): HA 4.238 4.238 4.253 -0.015 RESID 118 (D): C 178.667 178.667 177.854 0.813 RESID 118 (D): CA 58.058 58.058 58.550 -0.492 RESID 118 (D): CB 39.564 39.564 40.452 -0.888 RESID 118 (D): H 8.872 8.872 8.707 0.165 RESID 119 (D): N 118.011 118.011 117.620 0.391 RESID 119 (D): HA 4.418 4.418 4.319 0.099 RESID 119 (D): C 178.662 178.662 178.402 0.260 RESID 119 (D): CA 57.108 57.108 57.158 -0.050 RESID 119 (D): CB 40.316 40.316 39.883 0.433 RESID 119 (D): H 8.311 8.311 8.637 -0.326 RESID 120 (E): N 120.926 120.926 120.050 0.876 RESID 120 (E): HA 3.996 3.996 4.153 -0.157 RESID 120 (E): C 179.894 179.894 179.055 0.839 RESID 120 (E): CA 59.272 59.272 59.211 0.061 RESID 120 (E): CB 30.355 30.355 29.587 0.768 RESID 120 (E): H 7.711 7.711 8.120 -0.409 RESID 121 (V): N 120.807 120.807 119.161 1.646 RESID 121 (V): HA 3.597 3.597 3.737 -0.140 RESID 121 (V): C 177.225 177.225 178.242 -1.017 RESID 121 (V): CA 66.936 66.936 66.736 0.200 RESID 121 (V): CB 31.327 31.327 31.830 -0.503 RESID 121 (V): H 8.093 8.093 8.389 -0.296 RESID 122 (D): N 119.435 119.435 119.635 -0.200 RESID 122 (D): HA 4.326 4.326 4.317 0.009 RESID 122 (D): C 179.112 179.112 178.818 0.294 RESID 122 (D): CA 57.613 57.613 57.775 -0.162 RESID 122 (D): CB 40.525 40.525 40.447 0.078 RESID 122 (D): H 7.992 7.992 7.948 0.044 RESID 123 (E): N 119.496 119.496 118.572 0.924 RESID 123 (E): HA 4.000 4.000 4.069 -0.069 RESID 123 (E): C 177.979 177.979 178.925 -0.946 RESID 123 (E): CA 59.242 59.242 59.033 0.209 RESID 123 (E): CB 29.471 29.471 29.504 -0.033 RESID 123 (E): H 7.959 7.959 7.918 0.041 RESID 124 (M): N 119.608 119.608 118.359 1.249 RESID 124 (M): HA 4.012 4.012 4.269 -0.257 RESID 124 (M): C 178.784 178.784 178.502 0.282 RESID 124 (M): CA 59.374 59.374 58.789 0.585 RESID 124 (M): CB 33.196 33.196 32.890 0.306 RESID 124 (M): H 7.801 7.801 7.676 0.126 RESID 125 (I): N 117.471 117.471 119.924 -2.453 RESID 125 (I): HA 3.492 3.492 3.817 -0.325 RESID 125 (I): C 177.146 177.146 178.203 -1.057 RESID 125 (I): CA 64.399 64.399 63.136 1.263 RESID 125 (I): CB 36.555 36.555 36.514 0.041 RESID 125 (I): H 7.928 7.928 7.678 0.250 RESID 126 (R): N 118.017 118.017 120.146 -2.129 RESID 126 (R): HA 3.998 3.998 4.024 -0.026 RESID 126 (R): C 179.310 179.310 177.762 1.548 RESID 126 (R): CA 59.669 59.669 58.904 0.765 RESID 126 (R): CB 30.240 30.240 30.039 0.201 RESID 126 (R): H 8.244 8.244 7.806 0.438 RESID 127 (E): N 115.902 115.902 116.865 -0.963 RESID 127 (E): HA 3.995 3.995 4.182 -0.187 RESID 127 (E): C 177.219 177.219 177.424 -0.205 RESID 127 (E): CA 58.582 58.582 58.563 0.019 RESID 127 (E): CB 29.841 29.841 29.933 -0.092 RESID 127 (E): H 7.891 7.891 7.653 0.238 RESID 128 (A): N 118.763 118.763 119.587 -0.824 RESID 128 (A): HA 4.450 4.450 4.368 0.082 RESID 128 (A): C 177.888 177.888 177.206 0.682 RESID 128 (A): CA 51.921 51.921 52.360 -0.439 RESID 128 (A): CB 21.491 21.491 20.089 1.402 RESID 128 (A): H 7.298 7.298 7.225 0.073 RESID 129 (D): N 117.823 117.823 120.038 -2.215 RESID 129 (D): HA 4.455 4.455 4.749 -0.294 RESID 129 (D): C 175.969 175.969 176.526 -0.557 RESID 129 (D): CA 54.259 54.259 55.603 -1.344 RESID 129 (D): CB 40.432 40.432 39.972 0.460 RESID 129 (D): H 7.997 7.997 8.199 -0.202 RESID 130 (I): N 127.724 127.724 123.333 4.391 RESID 130 (I): HA 3.976 3.976 3.983 -0.007 RESID 130 (I): C 177.720 177.720 176.964 0.756 RESID 130 (I): CA 62.755 62.755 62.975 -0.220 RESID 130 (I): CB 38.248 38.248 38.337 -0.089 RESID 130 (I): H 8.408 8.408 7.923 0.485 RESID 131 (D): N 116.998 116.998 119.595 -2.597 RESID 131 (D): HA 4.542 4.542 4.617 -0.075 RESID 131 (D): C 178.247 178.247 177.130 1.117 RESID 131 (D): CA 53.739 53.739 53.953 -0.214 RESID 131 (D): CB 39.838 39.838 40.493 -0.655 RESID 131 (D): H 8.224 8.224 8.141 0.083 RESID 132 (G): N 108.645 108.645 108.876 -0.231 RESID 132 (G): C 175.298 175.298 174.895 0.403 RESID 132 (G): CA 47.360 47.360 45.594 1.766 RESID 132 (G): H 7.585 7.585 8.402 -0.817 RESID 133 (D): N 120.990 120.990 117.939 3.051 RESID 133 (D): HA 4.613 4.613 4.623 -0.010 RESID 133 (D): C 179.110 179.110 177.166 1.944 RESID 133 (D): CA 53.569 53.569 53.533 0.036 RESID 133 (D): CB 40.360 40.360 41.835 -1.475 RESID 133 (D): H 8.371 8.371 8.402 -0.031 RESID 134 (G): N 115.313 115.313 108.559 6.754 RESID 134 (G): C 172.177 172.177 172.963 -0.786 RESID 134 (G): CA 46.050 46.050 45.052 0.998 RESID 134 (G): H 10.474 10.474 8.751 1.723 RESID 135 (H): N 116.095 116.095 116.937 -0.842 RESID 135 (H): HA 5.049 5.049 5.183 -0.134 RESID 135 (H): C 174.742 174.742 173.082 1.660 RESID 135 (H): CA 54.109 54.109 55.137 -1.028 RESID 135 (H): CB 34.766 34.766 34.563 0.203 RESID 135 (H): H 8.299 8.299 8.619 -0.320 RESID 136 (I): N 124.511 124.511 118.172 6.339 RESID 136 (I): HA 5.168 5.168 4.671 0.497 RESID 136 (I): C 175.993 175.993 174.935 1.058 RESID 136 (I): CA 59.892 59.892 60.549 -0.657 RESID 136 (I): CB 39.390 39.390 41.133 -1.743 RESID 136 (I): H 9.286 9.286 8.269 1.017 RESID 137 (N): N 129.252 129.252 124.673 4.579 RESID 137 (N): HA 5.436 5.436 5.271 0.165 RESID 137 (N): C 175.376 175.376 176.222 -0.846 RESID 137 (N): CA 51.057 51.057 52.024 -0.967 RESID 137 (N): CB 37.942 37.942 40.846 -2.904 RESID 137 (N): H 9.478 9.478 8.813 0.665 RESID 138 (Y): N 119.148 119.148 121.317 -2.169 RESID 138 (Y): HA 3.507 3.507 3.475 0.032 RESID 138 (Y): C 176.123 176.123 177.446 -1.323 RESID 138 (Y): CA 62.760 62.760 61.159 1.601 RESID 138 (Y): CB 37.477 37.477 38.040 -0.563 RESID 138 (Y): H 8.673 8.673 8.967 -0.294 RESID 139 (E): N 118.718 118.718 118.364 0.354 RESID 139 (E): HA 3.662 3.662 3.873 -0.211 RESID 139 (E): C 180.434 180.434 178.827 1.607 RESID 139 (E): CA 60.112 60.112 59.953 0.159 RESID 139 (E): CB 29.048 29.048 28.936 0.112 RESID 139 (E): H 8.079 8.079 8.821 -0.742 RESID 140 (E): N 119.561 119.561 119.141 0.420 RESID 140 (E): HA 3.994 3.994 4.128 -0.134 RESID 140 (E): C 179.295 179.295 178.736 0.559 RESID 140 (E): CA 58.304 58.304 59.082 -0.778 RESID 140 (E): CB 29.903 29.903 29.485 0.418 RESID 140 (E): H 8.814 8.814 8.492 0.322 RESID 141 (F): N 124.341 124.341 121.075 3.266 RESID 141 (F): HA 3.968 3.968 4.329 -0.361 RESID 141 (F): C 176.525 176.525 176.909 -0.384 RESID 141 (F): CA 61.505 61.505 61.166 0.339 RESID 141 (F): CB 39.916 39.916 39.522 0.394 RESID 141 (F): H 8.944 8.944 8.193 0.751 RESID 142 (V): N 119.442 119.442 119.004 0.438 RESID 142 (V): HA 3.096 3.096 3.518 -0.422 RESID 142 (V): C 177.697 177.697 177.988 -0.291 RESID 142 (V): CA 67.281 67.281 64.774 2.507 RESID 142 (V): CB 31.595 31.595 30.513 1.082 RESID 142 (V): H 8.525 8.525 7.679 0.846 RESID 143 (R): N 116.201 116.201 119.366 -3.165 RESID 143 (R): HA 3.910 3.910 4.031 -0.121 RESID 143 (R): C 178.643 178.643 178.085 0.558 RESID 143 (R): CA 58.981 58.981 58.727 0.254 RESID 143 (R): CB 29.859 29.859 29.874 -0.015 RESID 143 (R): H 7.318 7.318 7.456 -0.138 RESID 144 (M): N 117.446 117.446 117.868 -0.422 RESID 144 (M): HA 4.108 4.108 4.074 0.034 RESID 144 (M): C 177.259 177.259 178.052 -0.793 RESID 144 (M): CA 57.831 57.831 58.343 -0.512 RESID 144 (M): CB 33.121 33.121 32.755 0.365 RESID 144 (M): H 7.563 7.563 7.585 -0.022 RESID 145 (M): N 116.143 116.143 119.498 -3.355 RESID 145 (M): HA 4.265 4.265 4.085 0.180 RESID 145 (M): C 177.751 177.751 177.167 0.584 RESID 145 (M): CA 55.510 55.510 57.989 -2.479 RESID 145 (M): CB 31.898 31.898 32.800 -0.902 RESID 145 (M): H 7.684 7.684 7.434 0.250 RESID 146 (V): N 114.592 114.592 112.188 2.404 RESID 146 (V): HA 4.257 4.257 4.277 -0.020 RESID 146 (V): C 176.320 176.320 175.862 0.458 RESID 146 (V): CA 61.800 61.800 61.643 0.157 RESID 146 (V): CB 32.293 32.293 29.413 2.880 RESID 146 (V): H 7.771 7.771 7.531 0.240 RESID 147 (S): N 118.964 118.964 118.041 0.923 RESID 147 (S): HA 4.386 4.386 4.467 -0.081 RESID 147 (S): C 173.437 173.437 173.439 -0.002 RESID 147 (S): CA 58.924 58.924 58.498 0.426 RESID 147 (S): CB 63.615 63.615 62.538 1.077 RESID 147 (S): H 7.725 7.725 7.865 -0.140 N HA C CA CB H RESID 78 (E): 4.965 0.465 -1.291 -2.007 1.735 0.058 RESID 79 (Q): 1.439 0.250 -2.718 -2.643 0.890 0.053 RESID 80 (D): 3.620 0.221 -1.533 -2.342 0.965 -0.213 RESID 81 (S): 3.254 0.038 -0.286 -1.817 0.615 0.630 RESID 82 (E): 3.046 -0.306 -0.247 0.331 -1.506 0.595 RESID 83 (E): 0.680 -0.252 -0.055 0.985 -0.326 0.407 RESID 84 (E): -1.111 -0.093 0.384 0.366 -0.441 0.367 RESID 85 (L): 1.251 0.040 -0.253 0.198 0.382 0.377 RESID 86 (I): 1.151 0.209 0.632 -0.086 0.323 -0.145 RESID 87 (E): -1.270 -0.089 0.465 -0.235 -0.374 -0.046 RESID 88 (A): -0.915 -0.381 -0.895 0.409 -1.179 0.397 RESID 89 (F): -0.514 -0.924 -0.369 0.175 -0.158 -0.524 RESID 90 (K): -2.953 -0.219 0.173 -0.696 0.574 0.049 RESID 91 (V): 1.301 -0.528 -0.781 0.866 -1.109 0.073 RESID 92 (F): -2.559 -0.072 -0.517 0.049 1.221 -1.081 RESID 93 (D): -3.525 -0.207 0.436 -0.737 -1.184 -0.092 RESID 94 (R): 0.259 -0.186 0.422 1.223 1.045 -0.173 RESID 95 (D): -4.252 0.091 1.061 -1.416 -1.061 0.496 RESID 96 (G): 0.473 ----- -0.208 0.997 ----- -0.019 RESID 97 (N): 1.654 -0.103 -0.563 -0.405 -1.550 0.437 RESID 98 (G): 5.924 ----- -0.305 0.067 ----- 2.167 RESID 99 (L): -1.629 -0.168 -0.517 -1.721 2.292 -0.223 RESID 100 (I): 4.379 0.094 0.168 1.251 -1.240 1.392 RESID 101 (S): 1.905 -0.019 -0.609 -1.278 2.546 0.545 RESID 102 (A): -0.329 -0.165 0.582 0.311 -0.226 0.237 RESID 103 (A): -0.911 -0.074 2.097 0.709 -0.132 -0.146 RESID 104 (E): 1.067 -0.054 -0.723 0.802 -0.676 0.020 RESID 105 (L): -1.108 -0.017 0.448 0.507 -0.075 0.604 RESID 106 (R): -0.949 -0.120 0.677 0.967 1.608 0.915 RESID 107 (H): 0.678 -0.066 0.451 0.354 1.499 0.144 RESID 108 (V): 0.080 -0.039 1.326 1.262 0.543 1.332 RESID 109 (M): -4.366 0.176 0.531 -1.637 -1.882 0.313 RESID 110 (T): 1.121 -0.121 1.572 0.796 -0.307 -0.451 RESID 111 (N): 4.050 -0.132 -0.785 0.846 -0.192 0.278 RESID 112 (L): -0.014 0.182 -0.995 -0.993 -0.968 -0.076 RESID 113 (G): -0.711 ----- 0.627 1.456 ----- 0.078 RESID 114 (E): -0.357 -0.155 -0.457 -0.970 -2.490 -0.352 RESID 115 (K): -0.471 -0.132 -0.299 0.220 -0.627 0.012 RESID 116 (L): 0.182 0.171 1.335 0.019 -0.285 -0.216 RESID 117 (T): -0.984 -0.090 1.007 -0.391 -0.027 1.396 RESID 118 (D): -0.431 -0.015 0.813 -0.492 -0.888 0.165 RESID 119 (D): 0.391 0.099 0.260 -0.050 0.433 -0.326 RESID 120 (E): 0.876 -0.157 0.839 0.061 0.768 -0.409 RESID 121 (V): 1.646 -0.140 -1.017 0.200 -0.503 -0.296 RESID 122 (D): -0.200 0.009 0.294 -0.162 0.078 0.044 RESID 123 (E): 0.924 -0.069 -0.946 0.209 -0.033 0.041 RESID 124 (M): 1.249 -0.257 0.282 0.585 0.306 0.126 RESID 125 (I): -2.453 -0.325 -1.057 1.263 0.041 0.250 RESID 126 (R): -2.129 -0.026 1.548 0.765 0.201 0.438 RESID 127 (E): -0.963 -0.187 -0.205 0.019 -0.092 0.238 RESID 128 (A): -0.824 0.082 0.682 -0.439 1.402 0.073 RESID 129 (D): -2.215 -0.294 -0.557 -1.344 0.460 -0.202 RESID 130 (I): 4.391 -0.007 0.756 -0.220 -0.089 0.485 RESID 131 (D): -2.597 -0.075 1.117 -0.214 -0.655 0.083 RESID 132 (G): -0.231 ----- 0.403 1.766 ----- -0.817 RESID 133 (D): 3.051 -0.010 1.944 0.036 -1.475 -0.031 RESID 134 (G): 6.754 ----- -0.786 0.998 ----- 1.723 RESID 135 (H): -0.842 -0.134 1.660 -1.028 0.203 -0.320 RESID 136 (I): 6.339 0.497 1.058 -0.657 -1.743 1.017 RESID 137 (N): 4.579 0.165 -0.846 -0.967 -2.904 0.665 RESID 138 (Y): -2.169 0.032 -1.323 1.601 -0.563 -0.294 RESID 139 (E): 0.354 -0.211 1.607 0.159 0.112 -0.742 RESID 140 (E): 0.420 -0.134 0.559 -0.778 0.418 0.322 RESID 141 (F): 3.266 -0.361 -0.384 0.339 0.394 0.751 RESID 142 (V): 0.438 -0.422 -0.291 2.507 1.082 0.846 RESID 143 (R): -3.165 -0.121 0.558 0.254 -0.015 -0.138 RESID 144 (M): -0.422 0.034 -0.793 -0.512 0.365 -0.022 RESID 145 (M): -3.355 0.180 0.584 -2.479 -0.902 0.250 RESID 146 (V): 2.404 -0.020 0.458 0.157 2.880 0.240 RESID 147 (S): 0.923 -0.081 -0.002 0.426 1.077 -0.140 DATA CS_STAT_INFO N RMS: 2.483 ppm Count: 70 Average Difference: -0.422 +/- 2.464 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 76 Average Difference: 0.036 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.909 ppm Count: 71 Average Difference: -0.088 +/- 0.911 ppm DATA CS_STAT_INFO CA RMS: 1.022 ppm Count: 71 Average Difference: 0.032 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.096 ppm Count: 66 Average Difference: 0.020 +/- 1.104 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 70 Average Difference: -0.195 +/- 0.560 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 77 (K): HA 4.355 4.355 4.096 0.259 RESID 77 (K): C 176.202 176.202 175.199 1.003 RESID 77 (K): CA 56.379 56.379 57.166 -0.787 RESID 77 (K): CB 32.944 32.944 32.304 0.640 RESID 78 (E): N 123.146 123.146 119.446 3.700 RESID 78 (E): HA 4.234 4.234 4.230 0.004 RESID 78 (E): C 176.521 176.521 175.987 0.534 RESID 78 (E): CA 57.084 57.084 56.736 0.348 RESID 78 (E): CB 29.974 29.974 30.359 -0.385 RESID 78 (E): H 8.747 8.747 8.667 0.080 RESID 79 (Q): N 120.488 120.488 119.168 1.320 RESID 79 (Q): HA 4.336 4.336 4.347 -0.011 RESID 79 (Q): C 175.676 175.676 176.868 -1.192 RESID 79 (Q): CA 56.033 56.033 57.593 -1.560 RESID 79 (Q): CB 29.556 29.556 28.948 0.608 RESID 79 (Q): H 8.432 8.432 8.254 0.178 RESID 80 (D): N 121.743 121.743 121.750 -0.007 RESID 80 (D): HA 4.654 4.654 4.545 0.109 RESID 80 (D): C 176.282 176.282 177.799 -1.517 RESID 80 (D): CA 54.536 54.536 56.543 -2.007 RESID 80 (D): CB 41.280 41.280 40.256 1.024 RESID 80 (D): H 8.406 8.406 8.862 -0.456 RESID 81 (S): N 116.240 116.240 112.862 3.378 RESID 81 (S): HA 4.501 4.501 4.409 0.092 RESID 81 (S): C 175.181 175.181 175.021 0.160 RESID 81 (S): CA 58.553 58.553 60.169 -1.616 RESID 81 (S): CB 64.017 64.017 62.334 1.683 RESID 81 (S): H 8.381 8.381 8.319 0.062 RESID 82 (E): N 123.005 123.005 120.146 2.859 RESID 82 (E): HA 4.224 4.224 4.472 -0.248 RESID 82 (E): C 177.429 177.429 177.458 -0.029 RESID 82 (E): CA 58.624 58.624 58.333 0.291 RESID 82 (E): CB 29.652 29.652 30.859 -1.207 RESID 82 (E): H 8.635 8.635 7.597 1.038 RESID 83 (E): N 118.813 118.813 117.175 1.638 RESID 83 (E): HA 4.065 4.065 4.334 -0.269 RESID 83 (E): C 178.511 178.511 178.225 0.286 RESID 83 (E): CA 59.436 59.436 58.374 1.062 RESID 83 (E): CB 29.487 29.487 30.070 -0.583 RESID 83 (E): H 8.436 8.436 8.053 0.383 RESID 84 (E): N 118.916 118.916 120.875 -1.959 RESID 84 (E): HA 4.228 4.228 4.271 -0.043 RESID 84 (E): C 178.869 178.869 178.823 0.046 RESID 84 (E): CA 59.003 59.003 59.137 -0.134 RESID 84 (E): CB 29.997 29.997 30.070 -0.073 RESID 84 (E): H 8.132 8.132 7.802 0.330 RESID 85 (L): N 121.056 121.056 119.629 1.427 RESID 85 (L): HA 4.325 4.325 4.196 0.129 RESID 85 (L): C 178.906 178.906 179.090 -0.184 RESID 85 (L): CA 57.921 57.921 57.997 -0.076 RESID 85 (L): CB 41.983 41.983 41.636 0.347 RESID 85 (L): H 8.027 8.027 8.265 -0.238 RESID 86 (I): N 121.050 121.050 119.480 1.570 RESID 86 (I): HA 3.825 3.825 3.652 0.173 RESID 86 (I): C 178.159 178.159 177.527 0.632 RESID 86 (I): CA 64.848 64.848 64.758 0.090 RESID 86 (I): CB 38.148 38.148 37.736 0.412 RESID 86 (I): H 8.230 8.230 8.334 -0.104 RESID 87 (E): N 118.341 118.341 119.185 -0.844 RESID 87 (E): HA 4.012 4.012 4.020 -0.008 RESID 87 (E): C 179.183 179.183 178.732 0.451 RESID 87 (E): CA 59.078 59.078 59.438 -0.360 RESID 87 (E): CB 29.369 29.369 29.549 -0.180 RESID 87 (E): H 7.718 7.718 7.607 0.111 RESID 88 (A): N 121.292 121.292 122.165 -0.873 RESID 88 (A): HA 3.880 3.880 4.243 -0.363 RESID 88 (A): C 178.594 178.594 179.470 -0.876 RESID 88 (A): CA 55.200 55.200 54.948 0.252 RESID 88 (A): CB 17.291 17.291 18.311 -1.020 RESID 88 (A): H 8.038 8.038 7.862 0.176 RESID 89 (F): N 118.869 118.869 117.768 1.101 RESID 89 (F): HA 2.974 2.974 3.868 -0.894 RESID 89 (F): C 176.920 176.920 177.606 -0.686 RESID 89 (F): CA 62.274 62.274 62.069 0.205 RESID 89 (F): CB 39.238 39.238 39.051 0.187 RESID 89 (F): H 8.442 8.442 8.187 0.255 RESID 90 (K): N 114.673 114.673 117.939 -3.266 RESID 90 (K): HA 3.826 3.826 4.099 -0.273 RESID 90 (K): C 178.143 178.143 177.705 0.438 RESID 90 (K): CA 58.993 58.993 58.914 0.079 RESID 90 (K): CB 32.835 32.835 32.136 0.699 RESID 90 (K): H 7.651 7.651 7.552 0.099 RESID 91 (V): N 118.655 118.655 117.468 1.187 RESID 91 (V): HA 3.289 3.289 3.861 -0.572 RESID 91 (V): C 176.506 176.506 177.348 -0.842 RESID 91 (V): CA 65.581 65.581 64.946 0.635 RESID 91 (V): CB 30.954 30.954 31.892 -0.938 RESID 91 (V): H 7.289 7.289 7.300 -0.011 RESID 92 (F): N 115.100 115.100 117.381 -2.281 RESID 92 (F): HA 4.131 4.131 4.195 -0.064 RESID 92 (F): C 175.735 175.735 176.070 -0.335 RESID 92 (F): CA 60.560 60.560 60.846 -0.286 RESID 92 (F): CB 40.660 40.660 39.390 1.270 RESID 92 (F): H 6.788 6.788 8.148 -1.360 RESID 93 (D): N 115.789 115.789 119.017 -3.228 RESID 93 (D): HA 4.508 4.508 4.514 -0.006 RESID 93 (D): C 177.583 177.583 175.996 1.587 RESID 93 (D): CA 51.872 51.872 55.036 -3.164 RESID 93 (D): CB 38.448 38.448 40.274 -1.826 RESID 93 (D): H 7.720 7.720 7.666 0.054 RESID 94 (R): N 124.129 124.129 123.447 0.682 RESID 94 (R): HA 3.817 3.817 4.049 -0.232 RESID 94 (R): C 178.022 178.022 177.471 0.551 RESID 94 (R): CA 59.454 59.454 58.005 1.450 RESID 94 (R): CB 30.867 30.867 30.535 0.332 RESID 94 (R): H 7.511 7.511 8.091 -0.580 RESID 95 (D): N 113.762 113.762 116.536 -2.774 RESID 95 (D): HA 4.531 4.531 4.574 -0.043 RESID 95 (D): C 177.952 177.952 176.971 0.981 RESID 95 (D): CA 53.019 53.019 53.688 -0.669 RESID 95 (D): CB 39.675 39.675 40.673 -0.998 RESID 95 (D): H 8.278 8.278 7.673 0.605 RESID 96 (G): N 108.646 108.646 108.767 -0.121 RESID 96 (G): C 175.040 175.040 175.388 -0.348 RESID 96 (G): CA 47.097 47.097 45.831 1.266 RESID 96 (G): H 7.745 7.745 8.124 -0.379 RESID 97 (N): N 119.389 119.389 118.571 0.818 RESID 97 (N): HA 4.611 4.611 4.692 -0.081 RESID 97 (N): C 176.101 176.101 176.689 -0.588 RESID 97 (N): CA 52.563 52.563 52.834 -0.271 RESID 97 (N): CB 37.775 37.775 39.388 -1.613 RESID 97 (N): H 8.202 8.202 8.721 -0.519 RESID 98 (G): N 113.536 113.536 108.633 4.903 RESID 98 (G): C 172.995 172.995 172.954 0.041 RESID 98 (G): CA 45.281 45.281 45.294 -0.013 RESID 98 (G): H 10.849 10.849 8.167 2.682 RESID 99 (L): N 119.091 119.091 120.100 -1.009 RESID 99 (L): HA 4.885 4.885 5.147 -0.262 RESID 99 (L): C 175.779 175.779 176.064 -0.285 RESID 99 (L): CA 52.679 52.679 53.863 -1.184 RESID 99 (L): CB 46.301 46.301 45.471 0.829 RESID 99 (L): H 7.491 7.491 7.833 -0.342 RESID 100 (I): N 128.255 128.255 122.283 5.972 RESID 100 (I): HA 4.708 4.708 4.586 0.122 RESID 100 (I): C 175.828 175.828 175.550 0.278 RESID 100 (I): CA 61.451 61.451 60.412 1.039 RESID 100 (I): CB 38.773 38.773 40.156 -1.383 RESID 100 (I): H 9.961 9.961 8.459 1.502 RESID 101 (S): N 124.506 124.506 119.705 4.801 RESID 101 (S): HA 4.783 4.783 4.641 0.142 RESID 101 (S): C 174.834 174.834 175.000 -0.166 RESID 101 (S): CA 55.506 55.506 55.904 -0.398 RESID 101 (S): CB 67.093 67.093 64.666 2.427 RESID 101 (S): H 9.270 9.270 8.220 1.050 RESID 102 (A): N 123.242 123.242 123.611 -0.369 RESID 102 (A): HA 3.872 3.872 4.182 -0.310 RESID 102 (A): C 179.294 179.294 178.413 0.881 RESID 102 (A): CA 55.722 55.722 54.768 0.954 RESID 102 (A): CB 17.942 17.942 18.695 -0.753 RESID 102 (A): H 9.219 9.219 8.891 0.328 RESID 103 (A): N 118.440 118.440 120.343 -1.903 RESID 103 (A): HA 4.065 4.065 4.151 -0.086 RESID 103 (A): C 181.791 181.791 179.308 2.483 RESID 103 (A): CA 55.100 55.100 54.452 0.648 RESID 103 (A): CB 18.303 18.303 18.479 -0.176 RESID 103 (A): H 8.206 8.206 8.269 -0.063 RESID 104 (E): N 120.314 120.314 118.180 2.134 RESID 104 (E): HA 4.022 4.022 4.108 -0.086 RESID 104 (E): C 178.034 178.034 178.667 -0.633 RESID 104 (E): CA 59.680 59.680 58.934 0.746 RESID 104 (E): CB 28.956 28.956 29.352 -0.396 RESID 104 (E): H 7.905 7.905 8.566 -0.661 RESID 105 (L): N 119.500 119.500 119.381 0.119 RESID 105 (L): HA 4.109 4.109 4.242 -0.133 RESID 105 (L): C 178.607 178.607 178.333 0.274 RESID 105 (L): CA 58.633 58.633 57.759 0.874 RESID 105 (L): CB 42.242 42.242 42.188 0.054 RESID 105 (L): H 8.586 8.586 7.475 1.111 RESID 106 (R): N 116.602 116.602 117.556 -0.954 RESID 106 (R): HA 3.831 3.831 4.083 -0.252 RESID 106 (R): C 178.932 178.932 178.020 0.912 RESID 106 (R): CA 60.018 60.018 58.819 1.200 RESID 106 (R): CB 30.671 30.671 29.479 1.192 RESID 106 (R): H 8.690 8.690 7.599 1.091 RESID 107 (H): N 119.516 119.516 119.914 -0.398 RESID 107 (H): HA 4.199 4.199 4.354 -0.155 RESID 107 (H): C 177.974 177.974 177.428 0.546 RESID 107 (H): CA 60.144 60.144 59.632 0.512 RESID 107 (H): CB 31.385 31.385 30.285 1.100 RESID 107 (H): H 7.992 7.992 7.779 0.213 RESID 108 (V): N 119.415 119.415 115.767 3.648 RESID 108 (V): HA 3.565 3.565 3.832 -0.267 RESID 108 (V): C 178.357 178.357 177.186 1.171 RESID 108 (V): CA 66.815 66.815 65.207 1.608 RESID 108 (V): CB 31.998 31.998 31.529 0.469 RESID 108 (V): H 8.770 8.770 7.521 1.249 RESID 109 (M): N 115.732 115.732 120.028 -4.296 RESID 109 (M): HA 4.244 4.244 4.283 -0.039 RESID 109 (M): C 178.815 178.815 178.161 0.654 RESID 109 (M): CA 58.435 58.435 58.990 -0.555 RESID 109 (M): CB 30.722 30.722 32.402 -1.680 RESID 109 (M): H 8.498 8.498 7.589 0.909 RESID 110 (T): N 114.958 114.958 114.645 0.313 RESID 110 (T): HA 3.995 3.995 4.328 -0.333 RESID 110 (T): C 178.024 178.024 176.405 1.619 RESID 110 (T): CA 66.750 66.750 65.588 1.162 RESID 110 (T): CB 68.435 68.435 68.780 -0.345 RESID 110 (T): H 7.869 7.869 8.001 -0.132 RESID 111 (N): N 122.242 122.242 117.940 4.302 RESID 111 (N): HA 4.443 4.443 4.587 -0.144 RESID 111 (N): C 176.395 176.395 177.015 -0.620 RESID 111 (N): CA 55.992 55.992 55.367 0.625 RESID 111 (N): CB 38.394 38.394 38.631 -0.237 RESID 111 (N): H 7.798 7.798 7.596 0.202 RESID 112 (L): N 118.707 118.707 119.029 -0.322 RESID 112 (L): HA 4.410 4.410 4.189 0.221 RESID 112 (L): C 176.732 176.732 177.630 -0.898 RESID 112 (L): CA 54.760 54.760 55.770 -1.010 RESID 112 (L): CB 41.340 41.340 42.053 -0.713 RESID 112 (L): H 7.906 7.906 7.711 0.195 RESID 113 (G): N 105.912 105.912 106.635 -0.723 RESID 113 (G): C 174.243 174.243 173.484 0.759 RESID 113 (G): CA 45.913 45.913 44.712 1.201 RESID 113 (G): H 7.646 7.646 7.426 0.220 RESID 114 (E): N 120.382 120.382 118.830 1.552 RESID 114 (E): HA 4.449 4.449 4.606 -0.157 RESID 114 (E): C 174.862 174.862 174.714 0.148 RESID 114 (E): CA 54.226 54.226 55.006 -0.780 RESID 114 (E): CB 30.091 30.091 33.206 -3.115 RESID 114 (E): H 8.092 8.092 8.013 0.079 RESID 115 (K): N 124.202 124.202 123.397 0.805 RESID 115 (K): HA 4.340 4.340 4.620 -0.280 RESID 115 (K): C 175.509 175.509 175.216 0.293 RESID 115 (K): CA 55.801 55.801 55.079 0.722 RESID 115 (K): CB 31.785 31.785 32.892 -1.107 RESID 115 (K): H 8.540 8.540 8.500 0.040 RESID 116 (L): N 125.733 125.733 125.482 0.251 RESID 116 (L): HA 4.819 4.819 4.631 0.188 RESID 116 (L): C 177.972 177.972 177.144 0.828 RESID 116 (L): CA 53.787 53.787 53.206 0.580 RESID 116 (L): CB 44.938 44.938 44.038 0.900 RESID 116 (L): H 8.127 8.127 8.473 -0.346 RESID 117 (T): N 114.717 114.717 117.781 -3.064 RESID 117 (T): HA 4.460 4.460 4.540 -0.080 RESID 117 (T): C 175.475 175.475 175.326 0.149 RESID 117 (T): CA 60.638 60.638 60.825 -0.187 RESID 117 (T): CB 70.812 70.812 70.180 0.632 RESID 117 (T): H 9.298 9.298 8.549 0.749 RESID 118 (D): N 120.800 120.800 121.311 -0.511 RESID 118 (D): HA 4.238 4.238 4.272 -0.034 RESID 118 (D): C 178.667 178.667 178.075 0.592 RESID 118 (D): CA 58.058 58.058 57.878 0.180 RESID 118 (D): CB 39.564 39.564 40.318 -0.754 RESID 118 (D): H 8.872 8.872 8.773 0.099 RESID 119 (D): N 118.011 118.011 120.031 -2.020 RESID 119 (D): HA 4.418 4.418 4.525 -0.107 RESID 119 (D): C 178.662 178.662 178.730 -0.068 RESID 119 (D): CA 57.108 57.108 56.719 0.389 RESID 119 (D): CB 40.316 40.316 40.501 -0.185 RESID 119 (D): H 8.311 8.311 8.427 -0.116 RESID 120 (E): N 120.926 120.926 119.226 1.700 RESID 120 (E): HA 3.996 3.996 4.065 -0.069 RESID 120 (E): C 179.894 179.894 178.970 0.924 RESID 120 (E): CA 59.272 59.272 59.439 -0.167 RESID 120 (E): CB 30.355 30.355 29.550 0.805 RESID 120 (E): H 7.711 7.711 8.443 -0.732 RESID 121 (V): N 120.807 120.807 119.033 1.774 RESID 121 (V): HA 3.597 3.597 3.746 -0.149 RESID 121 (V): C 177.225 177.225 177.945 -0.720 RESID 121 (V): CA 66.936 66.936 66.850 0.086 RESID 121 (V): CB 31.327 31.327 32.068 -0.741 RESID 121 (V): H 8.093 8.093 8.002 0.091 RESID 122 (D): N 119.435 119.435 119.472 -0.037 RESID 122 (D): HA 4.326 4.326 4.275 0.051 RESID 122 (D): C 179.112 179.112 178.277 0.835 RESID 122 (D): CA 57.613 57.613 57.673 -0.060 RESID 122 (D): CB 40.525 40.525 40.725 -0.200 RESID 122 (D): H 7.992 7.992 7.871 0.121 RESID 123 (E): N 119.496 119.496 118.410 1.086 RESID 123 (E): HA 4.000 4.000 4.131 -0.131 RESID 123 (E): C 177.979 177.979 178.832 -0.853 RESID 123 (E): CA 59.242 59.242 59.099 0.143 RESID 123 (E): CB 29.471 29.471 29.712 -0.240 RESID 123 (E): H 7.959 7.959 7.869 0.090 RESID 124 (M): N 119.608 119.608 119.050 0.558 RESID 124 (M): HA 4.012 4.012 4.229 -0.217 RESID 124 (M): C 178.784 178.784 178.629 0.155 RESID 124 (M): CA 59.374 59.374 59.025 0.349 RESID 124 (M): CB 33.196 33.196 32.916 0.280 RESID 124 (M): H 7.801 7.801 7.751 0.050 RESID 125 (I): N 117.471 117.471 119.566 -2.095 RESID 125 (I): HA 3.492 3.492 3.841 -0.349 RESID 125 (I): C 177.146 177.146 178.166 -1.020 RESID 125 (I): CA 64.399 64.399 62.910 1.489 RESID 125 (I): CB 36.555 36.555 36.419 0.136 RESID 125 (I): H 7.928 7.928 8.060 -0.132 RESID 126 (R): N 118.017 118.017 120.598 -2.581 RESID 126 (R): HA 3.998 3.998 3.997 0.001 RESID 126 (R): C 179.310 179.310 177.774 1.536 RESID 126 (R): CA 59.669 59.669 59.086 0.583 RESID 126 (R): CB 30.240 30.240 29.864 0.376 RESID 126 (R): H 8.244 8.244 7.790 0.454 RESID 127 (E): N 115.902 115.902 116.923 -1.021 RESID 127 (E): HA 3.995 3.995 4.149 -0.154 RESID 127 (E): C 177.219 177.219 177.682 -0.463 RESID 127 (E): CA 58.582 58.582 58.615 -0.033 RESID 127 (E): CB 29.841 29.841 29.859 -0.018 RESID 127 (E): H 7.891 7.891 7.605 0.286 RESID 128 (A): N 118.763 118.763 119.792 -1.029 RESID 128 (A): HA 4.450 4.450 4.230 0.220 RESID 128 (A): C 177.888 177.888 177.523 0.365 RESID 128 (A): CA 51.921 51.921 53.004 -1.083 RESID 128 (A): CB 21.491 21.491 19.768 1.723 RESID 128 (A): H 7.298 7.298 7.254 0.044 RESID 129 (D): N 117.823 117.823 119.716 -1.893 RESID 129 (D): HA 4.455 4.455 4.771 -0.316 RESID 129 (D): C 175.969 175.969 176.554 -0.585 RESID 129 (D): CA 54.259 54.259 55.654 -1.395 RESID 129 (D): CB 40.432 40.432 40.053 0.379 RESID 129 (D): H 7.997 7.997 8.220 -0.223 RESID 130 (I): N 127.724 127.724 123.378 4.346 RESID 130 (I): HA 3.976 3.976 4.019 -0.043 RESID 130 (I): C 177.720 177.720 177.202 0.518 RESID 130 (I): CA 62.755 62.755 63.095 -0.340 RESID 130 (I): CB 38.248 38.248 38.422 -0.174 RESID 130 (I): H 8.408 8.408 7.960 0.448 RESID 131 (D): N 116.998 116.998 120.661 -3.663 RESID 131 (D): HA 4.542 4.542 4.599 -0.057 RESID 131 (D): C 178.247 178.247 177.237 1.010 RESID 131 (D): CA 53.739 53.739 54.884 -1.145 RESID 131 (D): CB 39.838 39.838 40.852 -1.014 RESID 131 (D): H 8.224 8.224 8.362 -0.138 RESID 132 (G): N 108.645 108.645 109.357 -0.712 RESID 132 (G): C 175.298 175.298 174.489 0.809 RESID 132 (G): CA 47.360 47.360 45.444 1.916 RESID 132 (G): H 7.585 7.585 8.590 -1.005 RESID 133 (D): N 120.990 120.990 117.171 3.819 RESID 133 (D): HA 4.613 4.613 4.674 -0.061 RESID 133 (D): C 179.110 179.110 177.180 1.930 RESID 133 (D): CA 53.569 53.569 53.147 0.422 RESID 133 (D): CB 40.360 40.360 41.857 -1.497 RESID 133 (D): H 8.371 8.371 7.915 0.456 RESID 134 (G): N 115.313 115.313 108.127 7.186 RESID 134 (G): C 172.177 172.177 174.020 -1.843 RESID 134 (G): CA 46.050 46.050 45.091 0.959 RESID 134 (G): H 10.474 10.474 8.069 2.405 RESID 135 (H): N 116.095 116.095 119.774 -3.679 RESID 135 (H): HA 5.049 5.049 5.386 -0.337 RESID 135 (H): C 174.742 174.742 174.290 0.452 RESID 135 (H): CA 54.109 54.109 54.470 -0.361 RESID 135 (H): CB 34.766 34.766 33.200 1.566 RESID 135 (H): H 8.299 8.299 8.927 -0.628 RESID 136 (I): N 124.511 124.511 119.326 5.185 RESID 136 (I): HA 5.168 5.168 4.736 0.432 RESID 136 (I): C 175.993 175.993 175.512 0.481 RESID 136 (I): CA 59.892 59.892 60.072 -0.180 RESID 136 (I): CB 39.390 39.390 40.435 -1.046 RESID 136 (I): H 9.286 9.286 8.875 0.411 RESID 137 (N): N 129.252 129.252 122.921 6.331 RESID 137 (N): HA 5.436 5.436 5.291 0.145 RESID 137 (N): C 175.376 175.376 176.102 -0.726 RESID 137 (N): CA 51.057 51.057 51.429 -0.372 RESID 137 (N): CB 37.942 37.942 41.734 -3.792 RESID 137 (N): H 9.478 9.478 8.880 0.598 RESID 138 (Y): N 119.148 119.148 121.538 -2.390 RESID 138 (Y): HA 3.507 3.507 3.682 -0.175 RESID 138 (Y): C 176.123 176.123 177.228 -1.105 RESID 138 (Y): CA 62.760 62.760 61.206 1.554 RESID 138 (Y): CB 37.477 37.477 38.264 -0.786 RESID 138 (Y): H 8.673 8.673 9.047 -0.374 RESID 139 (E): N 118.718 118.718 118.393 0.325 RESID 139 (E): HA 3.662 3.662 3.819 -0.157 RESID 139 (E): C 180.434 180.434 178.722 1.712 RESID 139 (E): CA 60.112 60.112 59.511 0.601 RESID 139 (E): CB 29.048 29.048 29.224 -0.176 RESID 139 (E): H 8.079 8.079 8.017 0.062 RESID 140 (E): N 119.561 119.561 119.618 -0.057 RESID 140 (E): HA 3.994 3.994 4.046 -0.052 RESID 140 (E): C 179.295 179.295 178.717 0.578 RESID 140 (E): CA 58.304 58.304 58.906 -0.601 RESID 140 (E): CB 29.903 29.903 29.466 0.437 RESID 140 (E): H 8.814 8.814 8.349 0.465 RESID 141 (F): N 124.341 124.341 119.965 4.376 RESID 141 (F): HA 3.968 3.968 4.217 -0.249 RESID 141 (F): C 176.525 176.525 176.706 -0.181 RESID 141 (F): CA 61.505 61.505 61.777 -0.272 RESID 141 (F): CB 39.916 39.916 39.457 0.459 RESID 141 (F): H 8.944 8.944 8.526 0.418 RESID 142 (V): N 119.442 119.442 117.692 1.750 RESID 142 (V): HA 3.096 3.096 3.720 -0.624 RESID 142 (V): C 177.697 177.697 177.780 -0.083 RESID 142 (V): CA 67.281 67.281 65.797 1.484 RESID 142 (V): CB 31.595 31.595 30.999 0.596 RESID 142 (V): H 8.525 8.525 7.302 1.223 RESID 143 (R): N 116.201 116.201 119.046 -2.845 RESID 143 (R): HA 3.910 3.910 4.030 -0.120 RESID 143 (R): C 178.643 178.643 178.297 0.346 RESID 143 (R): CA 58.981 58.981 58.297 0.684 RESID 143 (R): CB 29.859 29.859 29.496 0.363 RESID 143 (R): H 7.318 7.318 7.258 0.060 RESID 144 (M): N 117.446 117.446 119.528 -2.082 RESID 144 (M): HA 4.108 4.108 3.988 0.120 RESID 144 (M): C 177.259 177.259 178.182 -0.923 RESID 144 (M): CA 57.831 57.831 59.389 -1.558 RESID 144 (M): CB 33.121 33.121 32.530 0.591 RESID 144 (M): H 7.563 7.563 7.857 -0.294 RESID 145 (M): N 116.143 116.143 118.732 -2.589 RESID 145 (M): HA 4.265 4.265 4.165 0.100 RESID 145 (M): C 177.751 177.751 177.285 0.466 RESID 145 (M): CA 55.510 55.510 57.906 -2.396 RESID 145 (M): CB 31.898 31.898 32.971 -1.073 RESID 145 (M): H 7.684 7.684 7.470 0.214 RESID 146 (V): N 114.592 114.592 117.177 -2.585 RESID 146 (V): HA 4.257 4.257 4.183 0.074 RESID 146 (V): C 176.320 176.320 175.709 0.611 RESID 146 (V): CA 61.800 61.800 61.453 0.347 RESID 146 (V): CB 32.293 32.293 30.055 2.238 RESID 146 (V): H 7.771 7.771 7.742 0.029 RESID 147 (S): N 118.964 118.964 117.438 1.526 RESID 147 (S): HA 4.386 4.386 4.423 -0.037 RESID 147 (S): C 173.437 173.437 173.814 -0.377 RESID 147 (S): CA 58.924 58.924 58.971 -0.047 RESID 147 (S): CB 63.615 63.615 64.307 -0.692 RESID 147 (S): H 7.725 7.725 7.554 0.171 N HA C CA CB H RESID 78 (E): 3.700 0.004 0.534 0.348 -0.385 0.080 RESID 79 (Q): 1.320 -0.011 -1.192 -1.560 0.608 0.178 RESID 80 (D): -0.007 0.109 -1.517 -2.007 1.024 -0.456 RESID 81 (S): 3.378 0.092 0.160 -1.616 1.683 0.062 RESID 82 (E): 2.859 -0.248 -0.029 0.291 -1.207 1.038 RESID 83 (E): 1.638 -0.269 0.286 1.062 -0.583 0.383 RESID 84 (E): -1.959 -0.043 0.046 -0.134 -0.073 0.330 RESID 85 (L): 1.427 0.129 -0.184 -0.076 0.347 -0.238 RESID 86 (I): 1.570 0.173 0.632 0.090 0.412 -0.104 RESID 87 (E): -0.844 -0.008 0.451 -0.360 -0.180 0.111 RESID 88 (A): -0.873 -0.363 -0.876 0.252 -1.020 0.176 RESID 89 (F): 1.101 -0.894 -0.686 0.205 0.187 0.255 RESID 90 (K): -3.266 -0.273 0.438 0.079 0.699 0.099 RESID 91 (V): 1.187 -0.572 -0.842 0.635 -0.938 -0.011 RESID 92 (F): -2.281 -0.064 -0.335 -0.286 1.270 -1.360 RESID 93 (D): -3.228 -0.006 1.587 -3.164 -1.826 0.054 RESID 94 (R): 0.682 -0.232 0.551 1.450 0.332 -0.580 RESID 95 (D): -2.774 -0.043 0.981 -0.669 -0.998 0.605 RESID 96 (G): -0.121 ----- -0.348 1.266 ----- -0.379 RESID 97 (N): 0.818 -0.081 -0.588 -0.271 -1.613 -0.519 RESID 98 (G): 4.903 ----- 0.041 -0.013 ----- 2.682 RESID 99 (L): -1.009 -0.262 -0.285 -1.184 0.829 -0.342 RESID 100 (I): 5.972 0.122 0.278 1.039 -1.383 1.502 RESID 101 (S): 4.801 0.142 -0.166 -0.398 2.427 1.050 RESID 102 (A): -0.369 -0.310 0.881 0.954 -0.753 0.328 RESID 103 (A): -1.903 -0.086 2.483 0.648 -0.176 -0.063 RESID 104 (E): 2.134 -0.086 -0.633 0.746 -0.396 -0.661 RESID 105 (L): 0.119 -0.133 0.274 0.874 0.054 1.111 RESID 106 (R): -0.954 -0.252 0.912 1.200 1.192 1.091 RESID 107 (H): -0.398 -0.155 0.546 0.512 1.100 0.213 RESID 108 (V): 3.648 -0.267 1.171 1.608 0.469 1.249 RESID 109 (M): -4.296 -0.039 0.654 -0.555 -1.680 0.909 RESID 110 (T): 0.313 -0.333 1.619 1.162 -0.345 -0.132 RESID 111 (N): 4.302 -0.144 -0.620 0.625 -0.237 0.202 RESID 112 (L): -0.322 0.221 -0.898 -1.010 -0.713 0.195 RESID 113 (G): -0.723 ----- 0.759 1.201 ----- 0.220 RESID 114 (E): 1.552 -0.157 0.148 -0.780 -3.115 0.079 RESID 115 (K): 0.805 -0.280 0.293 0.722 -1.107 0.040 RESID 116 (L): 0.251 0.188 0.828 0.580 0.900 -0.346 RESID 117 (T): -3.064 -0.080 0.149 -0.187 0.632 0.749 RESID 118 (D): -0.511 -0.034 0.592 0.180 -0.754 0.099 RESID 119 (D): -2.020 -0.107 -0.068 0.389 -0.185 -0.116 RESID 120 (E): 1.700 -0.069 0.924 -0.167 0.805 -0.732 RESID 121 (V): 1.774 -0.149 -0.720 0.086 -0.741 0.091 RESID 122 (D): -0.037 0.051 0.835 -0.060 -0.200 0.121 RESID 123 (E): 1.086 -0.131 -0.853 0.143 -0.240 0.090 RESID 124 (M): 0.558 -0.217 0.155 0.349 0.280 0.050 RESID 125 (I): -2.095 -0.349 -1.020 1.489 0.136 -0.132 RESID 126 (R): -2.581 0.001 1.536 0.583 0.376 0.454 RESID 127 (E): -1.021 -0.154 -0.463 -0.033 -0.018 0.286 RESID 128 (A): -1.029 0.220 0.365 -1.083 1.723 0.044 RESID 129 (D): -1.893 -0.316 -0.585 -1.395 0.379 -0.223 RESID 130 (I): 4.346 -0.043 0.518 -0.340 -0.174 0.448 RESID 131 (D): -3.663 -0.057 1.010 -1.145 -1.014 -0.138 RESID 132 (G): -0.712 ----- 0.809 1.916 ----- -1.005 RESID 133 (D): 3.819 -0.061 1.930 0.422 -1.497 0.456 RESID 134 (G): 7.186 ----- -1.843 0.959 ----- 2.405 RESID 135 (H): -3.679 -0.337 0.452 -0.361 1.566 -0.628 RESID 136 (I): 5.185 0.432 0.481 -0.180 -1.046 0.411 RESID 137 (N): 6.331 0.145 -0.726 -0.372 -3.792 0.598 RESID 138 (Y): -2.390 -0.175 -1.105 1.554 -0.786 -0.374 RESID 139 (E): 0.325 -0.157 1.712 0.601 -0.176 0.062 RESID 140 (E): -0.057 -0.052 0.578 -0.601 0.437 0.465 RESID 141 (F): 4.376 -0.249 -0.181 -0.272 0.459 0.418 RESID 142 (V): 1.750 -0.624 -0.083 1.484 0.596 1.223 RESID 143 (R): -2.845 -0.120 0.346 0.684 0.363 0.060 RESID 144 (M): -2.082 0.120 -0.923 -1.558 0.591 -0.294 RESID 145 (M): -2.589 0.100 0.466 -2.396 -1.073 0.214 RESID 146 (V): -2.585 0.074 0.611 0.347 2.238 0.029 RESID 147 (S): 1.526 -0.037 -0.377 -0.047 -0.692 0.171 DATA CS_STAT_INFO N RMS: 2.689 ppm Count: 70 Average Difference: -0.404 +/- 2.678 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 76 Average Difference: 0.060 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.852 ppm Count: 71 Average Difference: -0.181 +/- 0.838 ppm DATA CS_STAT_INFO CA RMS: 0.981 ppm Count: 71 Average Difference: -0.052 +/- 0.987 ppm DATA CS_STAT_INFO CB RMS: 1.106 ppm Count: 66 Average Difference: 0.096 +/- 1.110 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 70 Average Difference: -0.205 +/- 0.659 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 77 (K): HA 4.355 4.355 4.461 -0.106 RESID 77 (K): C 176.202 176.202 176.460 -0.258 RESID 77 (K): CA 56.379 56.379 56.196 0.183 RESID 77 (K): CB 32.944 32.944 34.423 -1.479 RESID 78 (E): N 123.146 123.146 119.746 3.400 RESID 78 (E): HA 4.234 4.234 4.391 -0.157 RESID 78 (E): C 176.521 176.521 176.515 0.006 RESID 78 (E): CA 57.084 57.084 57.987 -0.903 RESID 78 (E): CB 29.974 29.974 30.755 -0.781 RESID 78 (E): H 8.747 8.747 8.705 0.042 RESID 79 (Q): N 120.488 120.488 117.946 2.542 RESID 79 (Q): HA 4.336 4.336 4.349 -0.013 RESID 79 (Q): C 175.676 175.676 177.763 -2.087 RESID 79 (Q): CA 56.033 56.033 57.639 -1.606 RESID 79 (Q): CB 29.556 29.556 29.093 0.463 RESID 79 (Q): H 8.432 8.432 8.217 0.215 RESID 80 (D): N 121.743 121.743 119.712 2.031 RESID 80 (D): HA 4.654 4.654 4.478 0.176 RESID 80 (D): C 176.282 176.282 177.734 -1.452 RESID 80 (D): CA 54.536 54.536 57.189 -2.653 RESID 80 (D): CB 41.280 41.280 40.075 1.205 RESID 80 (D): H 8.406 8.406 8.749 -0.343 RESID 81 (S): N 116.240 116.240 113.136 3.104 RESID 81 (S): HA 4.501 4.501 4.277 0.224 RESID 81 (S): C 175.181 175.181 176.412 -1.231 RESID 81 (S): CA 58.553 58.553 61.019 -2.466 RESID 81 (S): CB 64.017 64.017 62.190 1.827 RESID 81 (S): H 8.381 8.381 8.510 -0.129 RESID 82 (E): N 123.005 123.005 121.652 1.353 RESID 82 (E): HA 4.224 4.224 4.326 -0.102 RESID 82 (E): C 177.429 177.429 177.752 -0.323 RESID 82 (E): CA 58.624 58.624 58.870 -0.246 RESID 82 (E): CB 29.652 29.652 30.330 -0.678 RESID 82 (E): H 8.635 8.635 7.713 0.922 RESID 83 (E): N 118.813 118.813 116.967 1.846 RESID 83 (E): HA 4.065 4.065 4.369 -0.304 RESID 83 (E): C 178.511 178.511 178.549 -0.038 RESID 83 (E): CA 59.436 59.436 58.399 1.037 RESID 83 (E): CB 29.487 29.487 30.009 -0.522 RESID 83 (E): H 8.436 8.436 7.782 0.654 RESID 84 (E): N 118.916 118.916 120.418 -1.502 RESID 84 (E): HA 4.228 4.228 4.327 -0.099 RESID 84 (E): C 178.869 178.869 178.838 0.031 RESID 84 (E): CA 59.003 59.003 58.895 0.108 RESID 84 (E): CB 29.997 29.997 30.157 -0.160 RESID 84 (E): H 8.132 8.132 8.616 -0.484 RESID 85 (L): N 121.056 121.056 119.691 1.365 RESID 85 (L): HA 4.325 4.325 4.353 -0.028 RESID 85 (L): C 178.906 178.906 179.112 -0.206 RESID 85 (L): CA 57.921 57.921 57.809 0.112 RESID 85 (L): CB 41.983 41.983 41.741 0.242 RESID 85 (L): H 8.027 8.027 7.530 0.497 RESID 86 (I): N 121.050 121.050 119.546 1.504 RESID 86 (I): HA 3.825 3.825 3.910 -0.085 RESID 86 (I): C 178.159 178.159 177.518 0.641 RESID 86 (I): CA 64.848 64.848 64.824 0.024 RESID 86 (I): CB 38.148 38.148 37.953 0.195 RESID 86 (I): H 8.230 8.230 8.224 0.006 RESID 87 (E): N 118.341 118.341 119.496 -1.155 RESID 87 (E): HA 4.012 4.012 4.075 -0.063 RESID 87 (E): C 179.183 179.183 178.831 0.352 RESID 87 (E): CA 59.078 59.078 59.545 -0.467 RESID 87 (E): CB 29.369 29.369 29.706 -0.337 RESID 87 (E): H 7.718 7.718 7.870 -0.152 RESID 88 (A): N 121.292 121.292 122.208 -0.916 RESID 88 (A): HA 3.880 3.880 4.297 -0.417 RESID 88 (A): C 178.594 178.594 179.725 -1.131 RESID 88 (A): CA 55.200 55.200 55.080 0.120 RESID 88 (A): CB 17.291 17.291 18.569 -1.278 RESID 88 (A): H 8.038 8.038 7.888 0.150 RESID 89 (F): N 118.869 118.869 118.890 -0.021 RESID 89 (F): HA 2.974 2.974 3.861 -0.887 RESID 89 (F): C 176.920 176.920 177.127 -0.207 RESID 89 (F): CA 62.274 62.274 62.297 -0.023 RESID 89 (F): CB 39.238 39.238 39.188 0.050 RESID 89 (F): H 8.442 8.442 8.706 -0.264 RESID 90 (K): N 114.673 114.673 117.523 -2.850 RESID 90 (K): HA 3.826 3.826 4.077 -0.251 RESID 90 (K): C 178.143 178.143 178.176 -0.033 RESID 90 (K): CA 58.993 58.993 59.165 -0.172 RESID 90 (K): CB 32.835 32.835 31.897 0.938 RESID 90 (K): H 7.651 7.651 7.727 -0.076 RESID 91 (V): N 118.655 118.655 118.194 0.461 RESID 91 (V): HA 3.289 3.289 3.706 -0.417 RESID 91 (V): C 176.506 176.506 177.450 -0.944 RESID 91 (V): CA 65.581 65.581 65.757 -0.176 RESID 91 (V): CB 30.954 30.954 31.788 -0.834 RESID 91 (V): H 7.289 7.289 7.297 -0.008 RESID 92 (F): N 115.100 115.100 118.413 -3.313 RESID 92 (F): HA 4.131 4.131 4.142 -0.011 RESID 92 (F): C 175.735 175.735 176.489 -0.754 RESID 92 (F): CA 60.560 60.560 61.236 -0.676 RESID 92 (F): CB 40.660 40.660 39.466 1.194 RESID 92 (F): H 6.788 6.788 8.204 -1.416 RESID 93 (D): N 115.789 115.789 119.219 -3.430 RESID 93 (D): HA 4.508 4.508 4.533 -0.025 RESID 93 (D): C 177.583 177.583 177.669 -0.086 RESID 93 (D): CA 51.872 51.872 53.905 -2.033 RESID 93 (D): CB 38.448 38.448 39.487 -1.040 RESID 93 (D): H 7.720 7.720 7.946 -0.226 RESID 94 (R): N 124.129 124.129 123.354 0.775 RESID 94 (R): HA 3.817 3.817 3.983 -0.166 RESID 94 (R): C 178.022 178.022 177.748 0.274 RESID 94 (R): CA 59.454 59.454 58.498 0.956 RESID 94 (R): CB 30.867 30.867 30.144 0.723 RESID 94 (R): H 7.511 7.511 8.019 -0.508 RESID 95 (D): N 113.762 113.762 116.733 -2.971 RESID 95 (D): HA 4.531 4.531 4.457 0.074 RESID 95 (D): C 177.952 177.952 176.937 1.015 RESID 95 (D): CA 53.019 53.019 54.502 -1.483 RESID 95 (D): CB 39.675 39.675 40.999 -1.325 RESID 95 (D): H 8.278 8.278 7.832 0.446 RESID 96 (G): N 108.646 108.646 108.202 0.444 RESID 96 (G): C 175.040 175.040 175.115 -0.075 RESID 96 (G): CA 47.097 47.097 46.114 0.983 RESID 96 (G): H 7.745 7.745 7.861 -0.116 RESID 97 (N): N 119.389 119.389 117.457 1.932 RESID 97 (N): HA 4.611 4.611 4.723 -0.112 RESID 97 (N): C 176.101 176.101 176.609 -0.508 RESID 97 (N): CA 52.563 52.563 52.945 -0.382 RESID 97 (N): CB 37.775 37.775 39.370 -1.595 RESID 97 (N): H 8.202 8.202 7.679 0.523 RESID 98 (G): N 113.536 113.536 107.585 5.951 RESID 98 (G): C 172.995 172.995 173.069 -0.074 RESID 98 (G): CA 45.281 45.281 45.118 0.163 RESID 98 (G): H 10.849 10.849 8.661 2.188 RESID 99 (L): N 119.091 119.091 120.552 -1.461 RESID 99 (L): HA 4.885 4.885 4.769 0.116 RESID 99 (L): C 175.779 175.779 176.123 -0.344 RESID 99 (L): CA 52.679 52.679 54.182 -1.503 RESID 99 (L): CB 46.301 46.301 43.805 2.496 RESID 99 (L): H 7.491 7.491 7.731 -0.240 RESID 100 (I): N 128.255 128.255 124.529 3.726 RESID 100 (I): HA 4.708 4.708 4.621 0.087 RESID 100 (I): C 175.828 175.828 176.191 -0.363 RESID 100 (I): CA 61.451 61.451 60.448 1.003 RESID 100 (I): CB 38.773 38.773 38.962 -0.189 RESID 100 (I): H 9.961 9.961 8.023 1.938 RESID 101 (S): N 124.506 124.506 125.025 -0.519 RESID 101 (S): HA 4.783 4.783 4.336 0.447 RESID 101 (S): C 174.834 174.834 175.567 -0.733 RESID 101 (S): CA 55.506 55.506 57.024 -1.518 RESID 101 (S): CB 67.093 67.093 64.629 2.463 RESID 101 (S): H 9.270 9.270 8.973 0.297 RESID 102 (A): N 123.242 123.242 121.617 1.625 RESID 102 (A): HA 3.872 3.872 4.141 -0.269 RESID 102 (A): C 179.294 179.294 179.419 -0.125 RESID 102 (A): CA 55.722 55.722 54.950 0.772 RESID 102 (A): CB 17.942 17.942 18.350 -0.408 RESID 102 (A): H 9.219 9.219 8.548 0.671 RESID 103 (A): N 118.440 118.440 120.824 -2.384 RESID 103 (A): HA 4.065 4.065 4.124 -0.059 RESID 103 (A): C 181.791 181.791 180.051 1.740 RESID 103 (A): CA 55.100 55.100 54.818 0.282 RESID 103 (A): CB 18.303 18.303 18.300 0.003 RESID 103 (A): H 8.206 8.206 8.203 0.003 RESID 104 (E): N 120.314 120.314 119.068 1.246 RESID 104 (E): HA 4.022 4.022 4.081 -0.059 RESID 104 (E): C 178.034 178.034 178.919 -0.885 RESID 104 (E): CA 59.680 59.680 59.083 0.597 RESID 104 (E): CB 28.956 28.956 29.592 -0.636 RESID 104 (E): H 7.905 7.905 7.654 0.251 RESID 105 (L): N 119.500 119.500 121.207 -1.707 RESID 105 (L): HA 4.109 4.109 4.151 -0.041 RESID 105 (L): C 178.607 178.607 178.507 0.100 RESID 105 (L): CA 58.633 58.633 58.099 0.534 RESID 105 (L): CB 42.242 42.242 42.049 0.193 RESID 105 (L): H 8.586 8.586 7.492 1.094 RESID 106 (R): N 116.602 116.602 118.662 -2.060 RESID 106 (R): HA 3.831 3.831 3.916 -0.085 RESID 106 (R): C 178.932 178.932 178.440 0.492 RESID 106 (R): CA 60.018 60.018 59.596 0.422 RESID 106 (R): CB 30.671 30.671 30.000 0.671 RESID 106 (R): H 8.690 8.690 7.710 0.980 RESID 107 (H): N 119.516 119.516 117.913 1.603 RESID 107 (H): HA 4.199 4.199 4.350 -0.151 RESID 107 (H): C 177.974 177.974 177.972 0.002 RESID 107 (H): CA 60.144 60.144 60.229 -0.085 RESID 107 (H): CB 31.385 31.385 30.011 1.375 RESID 107 (H): H 7.992 7.992 7.754 0.238 RESID 108 (V): N 119.415 119.415 119.573 -0.158 RESID 108 (V): HA 3.565 3.565 3.628 -0.063 RESID 108 (V): C 178.357 178.357 177.311 1.046 RESID 108 (V): CA 66.815 66.815 66.513 0.302 RESID 108 (V): CB 31.998 31.998 31.524 0.474 RESID 108 (V): H 8.770 8.770 7.915 0.855 RESID 109 (M): N 115.732 115.732 119.804 -4.072 RESID 109 (M): HA 4.244 4.244 4.188 0.056 RESID 109 (M): C 178.815 178.815 178.566 0.249 RESID 109 (M): CA 58.435 58.435 58.879 -0.444 RESID 109 (M): CB 30.722 30.722 31.715 -0.993 RESID 109 (M): H 8.498 8.498 8.824 -0.326 RESID 110 (T): N 114.958 114.958 115.350 -0.392 RESID 110 (T): HA 3.995 3.995 4.205 -0.210 RESID 110 (T): C 178.024 178.024 176.581 1.443 RESID 110 (T): CA 66.750 66.750 66.557 0.193 RESID 110 (T): CB 68.435 68.435 68.371 0.064 RESID 110 (T): H 7.869 7.869 7.795 0.074 RESID 111 (N): N 122.242 122.242 118.627 3.615 RESID 111 (N): HA 4.443 4.443 4.501 -0.058 RESID 111 (N): C 176.395 176.395 176.903 -0.508 RESID 111 (N): CA 55.992 55.992 55.456 0.536 RESID 111 (N): CB 38.394 38.394 38.708 -0.314 RESID 111 (N): H 7.798 7.798 7.548 0.250 RESID 112 (L): N 118.707 118.707 118.404 0.303 RESID 112 (L): HA 4.410 4.410 4.184 0.226 RESID 112 (L): C 176.732 176.732 177.285 -0.553 RESID 112 (L): CA 54.760 54.760 55.951 -1.191 RESID 112 (L): CB 41.340 41.340 42.636 -1.296 RESID 112 (L): H 7.906 7.906 8.001 -0.095 RESID 113 (G): N 105.912 105.912 105.457 0.455 RESID 113 (G): C 174.243 174.243 173.710 0.533 RESID 113 (G): CA 45.913 45.913 44.330 1.583 RESID 113 (G): H 7.646 7.646 7.310 0.336 RESID 114 (E): N 120.382 120.382 120.019 0.363 RESID 114 (E): HA 4.449 4.449 4.619 -0.170 RESID 114 (E): C 174.862 174.862 174.935 -0.073 RESID 114 (E): CA 54.226 54.226 55.422 -1.196 RESID 114 (E): CB 30.091 30.091 33.723 -3.632 RESID 114 (E): H 8.092 8.092 8.332 -0.239 RESID 115 (K): N 124.202 124.202 122.583 1.619 RESID 115 (K): HA 4.340 4.340 4.545 -0.205 RESID 115 (K): C 175.509 175.509 175.407 0.102 RESID 115 (K): CA 55.801 55.801 55.167 0.634 RESID 115 (K): CB 31.785 31.785 32.983 -1.198 RESID 115 (K): H 8.540 8.540 8.454 0.086 RESID 116 (L): N 125.733 125.733 120.985 4.748 RESID 116 (L): HA 4.819 4.819 4.972 -0.153 RESID 116 (L): C 177.972 177.972 176.351 1.621 RESID 116 (L): CA 53.787 53.787 53.448 0.339 RESID 116 (L): CB 44.938 44.938 44.855 0.083 RESID 116 (L): H 8.127 8.127 8.210 -0.083 RESID 117 (T): N 114.717 114.717 111.485 3.232 RESID 117 (T): HA 4.460 4.460 4.304 0.156 RESID 117 (T): C 175.475 175.475 175.424 0.051 RESID 117 (T): CA 60.638 60.638 60.926 -0.288 RESID 117 (T): CB 70.812 70.812 70.354 0.458 RESID 117 (T): H 9.298 9.298 8.390 0.908 RESID 118 (D): N 120.800 120.800 120.043 0.757 RESID 118 (D): HA 4.238 4.238 4.242 -0.004 RESID 118 (D): C 178.667 178.667 177.965 0.702 RESID 118 (D): CA 58.058 58.058 57.698 0.360 RESID 118 (D): CB 39.564 39.564 40.026 -0.462 RESID 118 (D): H 8.872 8.872 8.775 0.097 RESID 119 (D): N 118.011 118.011 118.814 -0.803 RESID 119 (D): HA 4.418 4.418 4.322 0.096 RESID 119 (D): C 178.662 178.662 178.546 0.116 RESID 119 (D): CA 57.108 57.108 56.894 0.214 RESID 119 (D): CB 40.316 40.316 39.961 0.355 RESID 119 (D): H 8.311 8.311 8.662 -0.351 RESID 120 (E): N 120.926 120.926 120.104 0.822 RESID 120 (E): HA 3.996 3.996 4.052 -0.056 RESID 120 (E): C 179.894 179.894 178.701 1.193 RESID 120 (E): CA 59.272 59.272 59.015 0.257 RESID 120 (E): CB 30.355 30.355 29.771 0.584 RESID 120 (E): H 7.711 7.711 7.433 0.278 RESID 121 (V): N 120.807 120.807 119.819 0.988 RESID 121 (V): HA 3.597 3.597 3.726 -0.129 RESID 121 (V): C 177.225 177.225 177.894 -0.669 RESID 121 (V): CA 66.936 66.936 65.702 1.234 RESID 121 (V): CB 31.327 31.327 31.461 -0.134 RESID 121 (V): H 8.093 8.093 7.545 0.548 RESID 122 (D): N 119.435 119.435 120.095 -0.660 RESID 122 (D): HA 4.326 4.326 4.251 0.075 RESID 122 (D): C 179.112 179.112 178.466 0.646 RESID 122 (D): CA 57.613 57.613 58.466 -0.853 RESID 122 (D): CB 40.525 40.525 40.779 -0.254 RESID 122 (D): H 7.992 7.992 8.442 -0.450 RESID 123 (E): N 119.496 119.496 118.957 0.539 RESID 123 (E): HA 4.000 4.000 4.101 -0.101 RESID 123 (E): C 177.979 177.979 178.806 -0.827 RESID 123 (E): CA 59.242 59.242 59.185 0.057 RESID 123 (E): CB 29.471 29.471 29.711 -0.240 RESID 123 (E): H 7.959 7.959 7.834 0.125 RESID 124 (M): N 119.608 119.608 119.222 0.386 RESID 124 (M): HA 4.012 4.012 4.184 -0.172 RESID 124 (M): C 178.784 178.784 178.625 0.159 RESID 124 (M): CA 59.374 59.374 59.341 0.033 RESID 124 (M): CB 33.196 33.196 33.066 0.131 RESID 124 (M): H 7.801 7.801 7.658 0.143 RESID 125 (I): N 117.471 117.471 119.138 -1.667 RESID 125 (I): HA 3.492 3.492 3.756 -0.264 RESID 125 (I): C 177.146 177.146 178.047 -0.901 RESID 125 (I): CA 64.399 64.399 63.706 0.693 RESID 125 (I): CB 36.555 36.555 36.371 0.184 RESID 125 (I): H 7.928 7.928 8.223 -0.295 RESID 126 (R): N 118.017 118.017 120.367 -2.350 RESID 126 (R): HA 3.998 3.998 3.935 0.063 RESID 126 (R): C 179.310 179.310 177.886 1.424 RESID 126 (R): CA 59.669 59.669 59.465 0.204 RESID 126 (R): CB 30.240 30.240 30.183 0.057 RESID 126 (R): H 8.244 8.244 7.926 0.318 RESID 127 (E): N 115.902 115.902 117.144 -1.242 RESID 127 (E): HA 3.995 3.995 4.126 -0.131 RESID 127 (E): C 177.219 177.219 177.915 -0.696 RESID 127 (E): CA 58.582 58.582 58.637 -0.055 RESID 127 (E): CB 29.841 29.841 29.822 0.019 RESID 127 (E): H 7.891 7.891 7.624 0.267 RESID 128 (A): N 118.763 118.763 120.156 -1.393 RESID 128 (A): HA 4.450 4.450 4.260 0.190 RESID 128 (A): C 177.888 177.888 177.322 0.566 RESID 128 (A): CA 51.921 51.921 53.168 -1.247 RESID 128 (A): CB 21.491 21.491 20.019 1.472 RESID 128 (A): H 7.298 7.298 7.458 -0.160 RESID 129 (D): N 117.823 117.823 120.016 -2.193 RESID 129 (D): HA 4.455 4.455 4.821 -0.366 RESID 129 (D): C 175.969 175.969 176.455 -0.486 RESID 129 (D): CA 54.259 54.259 55.498 -1.238 RESID 129 (D): CB 40.432 40.432 40.502 -0.070 RESID 129 (D): H 7.997 7.997 8.276 -0.279 RESID 130 (I): N 127.724 127.724 123.526 4.198 RESID 130 (I): HA 3.976 3.976 4.029 -0.053 RESID 130 (I): C 177.720 177.720 177.100 0.620 RESID 130 (I): CA 62.755 62.755 62.558 0.197 RESID 130 (I): CB 38.248 38.248 38.438 -0.190 RESID 130 (I): H 8.408 8.408 7.849 0.559 RESID 131 (D): N 116.998 116.998 118.873 -1.875 RESID 131 (D): HA 4.542 4.542 4.665 -0.123 RESID 131 (D): C 178.247 178.247 177.353 0.894 RESID 131 (D): CA 53.739 53.739 53.006 0.733 RESID 131 (D): CB 39.838 39.838 39.364 0.474 RESID 131 (D): H 8.224 8.224 7.949 0.275 RESID 132 (G): N 108.645 108.645 107.656 0.989 RESID 132 (G): C 175.298 175.298 174.857 0.441 RESID 132 (G): CA 47.360 47.360 46.418 0.942 RESID 132 (G): H 7.585 7.585 7.754 -0.169 RESID 133 (D): N 120.990 120.990 120.564 0.426 RESID 133 (D): HA 4.613 4.613 4.544 0.069 RESID 133 (D): C 179.110 179.110 177.199 1.911 RESID 133 (D): CA 53.569 53.569 54.781 -1.212 RESID 133 (D): CB 40.360 40.360 41.901 -1.541 RESID 133 (D): H 8.371 8.371 8.536 -0.165 RESID 134 (G): N 115.313 115.313 106.699 8.614 RESID 134 (G): C 172.177 172.177 173.804 -1.627 RESID 134 (G): CA 46.050 46.050 45.929 0.121 RESID 134 (G): H 10.474 10.474 8.243 2.231 RESID 135 (H): N 116.095 116.095 118.793 -2.698 RESID 135 (H): HA 5.049 5.049 5.185 -0.136 RESID 135 (H): C 174.742 174.742 175.129 -0.387 RESID 135 (H): CA 54.109 54.109 54.794 -0.685 RESID 135 (H): CB 34.766 34.766 32.325 2.441 RESID 135 (H): H 8.299 8.299 7.691 0.608 RESID 136 (I): N 124.511 124.511 123.092 1.419 RESID 136 (I): HA 5.168 5.168 4.297 0.871 RESID 136 (I): C 175.993 175.993 175.464 0.529 RESID 136 (I): CA 59.892 59.892 61.116 -1.224 RESID 136 (I): CB 39.390 39.390 37.140 2.250 RESID 136 (I): H 9.286 9.286 8.626 0.660 RESID 137 (N): N 129.252 129.252 125.532 3.720 RESID 137 (N): HA 5.436 5.436 5.339 0.097 RESID 137 (N): C 175.376 175.376 176.073 -0.697 RESID 137 (N): CA 51.057 51.057 52.254 -1.197 RESID 137 (N): CB 37.942 37.942 40.746 -2.804 RESID 137 (N): H 9.478 9.478 9.481 -0.003 RESID 138 (Y): N 119.148 119.148 121.113 -1.965 RESID 138 (Y): HA 3.507 3.507 3.580 -0.073 RESID 138 (Y): C 176.123 176.123 177.552 -1.429 RESID 138 (Y): CA 62.760 62.760 61.590 1.170 RESID 138 (Y): CB 37.477 37.477 38.292 -0.815 RESID 138 (Y): H 8.673 8.673 8.909 -0.236 RESID 139 (E): N 118.718 118.718 117.459 1.259 RESID 139 (E): HA 3.662 3.662 3.926 -0.264 RESID 139 (E): C 180.434 180.434 178.994 1.440 RESID 139 (E): CA 60.112 60.112 60.458 -0.346 RESID 139 (E): CB 29.048 29.048 29.071 -0.023 RESID 139 (E): H 8.079 8.079 8.581 -0.502 RESID 140 (E): N 119.561 119.561 119.375 0.186 RESID 140 (E): HA 3.994 3.994 4.093 -0.099 RESID 140 (E): C 179.295 179.295 178.698 0.597 RESID 140 (E): CA 58.304 58.304 58.980 -0.676 RESID 140 (E): CB 29.903 29.903 29.580 0.323 RESID 140 (E): H 8.814 8.814 8.472 0.342 RESID 141 (F): N 124.341 124.341 120.728 3.613 RESID 141 (F): HA 3.968 3.968 4.345 -0.377 RESID 141 (F): C 176.525 176.525 176.834 -0.309 RESID 141 (F): CA 61.505 61.505 60.613 0.892 RESID 141 (F): CB 39.916 39.916 39.347 0.569 RESID 141 (F): H 8.944 8.944 8.160 0.784 RESID 142 (V): N 119.442 119.442 118.589 0.853 RESID 142 (V): HA 3.096 3.096 3.472 -0.376 RESID 142 (V): C 177.697 177.697 178.160 -0.463 RESID 142 (V): CA 67.281 67.281 66.491 0.790 RESID 142 (V): CB 31.595 31.595 30.973 0.622 RESID 142 (V): H 8.525 8.525 7.517 1.008 RESID 143 (R): N 116.201 116.201 117.825 -1.624 RESID 143 (R): HA 3.910 3.910 4.093 -0.183 RESID 143 (R): C 178.643 178.643 178.047 0.596 RESID 143 (R): CA 58.981 58.981 58.518 0.463 RESID 143 (R): CB 29.859 29.859 29.981 -0.122 RESID 143 (R): H 7.318 7.318 7.464 -0.146 RESID 144 (M): N 117.446 117.446 119.557 -2.111 RESID 144 (M): HA 4.108 4.108 4.021 0.087 RESID 144 (M): C 177.259 177.259 178.275 -1.016 RESID 144 (M): CA 57.831 57.831 59.124 -1.293 RESID 144 (M): CB 33.121 33.121 32.532 0.588 RESID 144 (M): H 7.563 7.563 7.766 -0.203 RESID 145 (M): N 116.143 116.143 118.455 -2.312 RESID 145 (M): HA 4.265 4.265 4.125 0.140 RESID 145 (M): C 177.751 177.751 177.249 0.502 RESID 145 (M): CA 55.510 55.510 57.632 -2.122 RESID 145 (M): CB 31.898 31.898 32.934 -1.036 RESID 145 (M): H 7.684 7.684 7.483 0.201 RESID 146 (V): N 114.592 114.592 117.607 -3.015 RESID 146 (V): HA 4.257 4.257 4.211 0.046 RESID 146 (V): C 176.320 176.320 174.698 1.622 RESID 146 (V): CA 61.800 61.800 61.172 0.628 RESID 146 (V): CB 32.293 32.293 30.222 2.071 RESID 146 (V): H 7.771 7.771 7.407 0.364 RESID 147 (S): N 118.964 118.964 117.487 1.477 RESID 147 (S): HA 4.386 4.386 4.371 0.015 RESID 147 (S): C 173.437 173.437 174.234 -0.797 RESID 147 (S): CA 58.924 58.924 58.466 0.458 RESID 147 (S): CB 63.615 63.615 63.636 -0.021 RESID 147 (S): H 7.725 7.725 7.414 0.311 N HA C CA CB H RESID 78 (E): 3.400 -0.157 0.006 -0.903 -0.781 0.042 RESID 79 (Q): 2.542 -0.013 -2.087 -1.606 0.463 0.215 RESID 80 (D): 2.031 0.176 -1.452 -2.653 1.205 -0.343 RESID 81 (S): 3.104 0.224 -1.231 -2.466 1.827 -0.129 RESID 82 (E): 1.353 -0.102 -0.323 -0.246 -0.678 0.922 RESID 83 (E): 1.846 -0.304 -0.038 1.037 -0.522 0.654 RESID 84 (E): -1.502 -0.099 0.031 0.108 -0.160 -0.484 RESID 85 (L): 1.365 -0.028 -0.206 0.112 0.242 0.497 RESID 86 (I): 1.504 -0.085 0.641 0.024 0.195 0.006 RESID 87 (E): -1.155 -0.063 0.352 -0.467 -0.337 -0.152 RESID 88 (A): -0.916 -0.417 -1.131 0.120 -1.278 0.150 RESID 89 (F): -0.021 -0.887 -0.207 -0.023 0.050 -0.264 RESID 90 (K): -2.850 -0.251 -0.033 -0.172 0.938 -0.076 RESID 91 (V): 0.461 -0.417 -0.944 -0.176 -0.834 -0.008 RESID 92 (F): -3.313 -0.011 -0.754 -0.676 1.194 -1.416 RESID 93 (D): -3.430 -0.025 -0.086 -2.033 -1.040 -0.226 RESID 94 (R): 0.775 -0.166 0.274 0.956 0.723 -0.508 RESID 95 (D): -2.971 0.074 1.015 -1.483 -1.325 0.446 RESID 96 (G): 0.444 ----- -0.075 0.983 ----- -0.116 RESID 97 (N): 1.932 -0.112 -0.508 -0.382 -1.595 0.523 RESID 98 (G): 5.951 ----- -0.074 0.163 ----- 2.188 RESID 99 (L): -1.461 0.116 -0.344 -1.503 2.496 -0.240 RESID 100 (I): 3.726 0.087 -0.363 1.003 -0.189 1.938 RESID 101 (S): -0.519 0.447 -0.733 -1.518 2.463 0.297 RESID 102 (A): 1.625 -0.269 -0.125 0.772 -0.408 0.671 RESID 103 (A): -2.384 -0.059 1.740 0.282 0.003 0.003 RESID 104 (E): 1.246 -0.059 -0.885 0.597 -0.636 0.251 RESID 105 (L): -1.707 -0.041 0.100 0.534 0.193 1.094 RESID 106 (R): -2.060 -0.085 0.492 0.422 0.671 0.980 RESID 107 (H): 1.603 -0.151 0.002 -0.085 1.375 0.238 RESID 108 (V): -0.158 -0.063 1.046 0.302 0.474 0.855 RESID 109 (M): -4.072 0.056 0.249 -0.444 -0.993 -0.326 RESID 110 (T): -0.392 -0.210 1.443 0.193 0.064 0.074 RESID 111 (N): 3.615 -0.058 -0.508 0.536 -0.314 0.250 RESID 112 (L): 0.303 0.226 -0.553 -1.191 -1.296 -0.095 RESID 113 (G): 0.455 ----- 0.533 1.583 ----- 0.336 RESID 114 (E): 0.363 -0.170 -0.073 -1.196 -3.632 -0.239 RESID 115 (K): 1.619 -0.205 0.102 0.634 -1.198 0.086 RESID 116 (L): 4.748 -0.153 1.621 0.339 0.083 -0.083 RESID 117 (T): 3.232 0.156 0.051 -0.288 0.458 0.908 RESID 118 (D): 0.757 -0.004 0.702 0.360 -0.462 0.097 RESID 119 (D): -0.803 0.096 0.116 0.214 0.355 -0.351 RESID 120 (E): 0.822 -0.056 1.193 0.257 0.584 0.278 RESID 121 (V): 0.988 -0.129 -0.669 1.234 -0.134 0.548 RESID 122 (D): -0.660 0.075 0.646 -0.853 -0.254 -0.450 RESID 123 (E): 0.539 -0.101 -0.827 0.057 -0.240 0.125 RESID 124 (M): 0.386 -0.172 0.159 0.033 0.131 0.143 RESID 125 (I): -1.667 -0.264 -0.901 0.693 0.184 -0.295 RESID 126 (R): -2.350 0.063 1.424 0.204 0.057 0.318 RESID 127 (E): -1.242 -0.131 -0.696 -0.055 0.019 0.267 RESID 128 (A): -1.393 0.190 0.566 -1.247 1.472 -0.160 RESID 129 (D): -2.193 -0.366 -0.486 -1.238 -0.070 -0.279 RESID 130 (I): 4.198 -0.053 0.620 0.197 -0.190 0.559 RESID 131 (D): -1.875 -0.123 0.894 0.733 0.474 0.275 RESID 132 (G): 0.989 ----- 0.441 0.942 ----- -0.169 RESID 133 (D): 0.426 0.069 1.911 -1.212 -1.541 -0.165 RESID 134 (G): 8.614 ----- -1.627 0.121 ----- 2.231 RESID 135 (H): -2.698 -0.136 -0.387 -0.685 2.441 0.608 RESID 136 (I): 1.419 0.871 0.529 -1.224 2.250 0.660 RESID 137 (N): 3.720 0.097 -0.697 -1.197 -2.804 -0.003 RESID 138 (Y): -1.965 -0.073 -1.429 1.170 -0.815 -0.236 RESID 139 (E): 1.259 -0.264 1.440 -0.346 -0.023 -0.502 RESID 140 (E): 0.186 -0.099 0.597 -0.676 0.323 0.342 RESID 141 (F): 3.613 -0.377 -0.309 0.892 0.569 0.784 RESID 142 (V): 0.853 -0.376 -0.463 0.790 0.622 1.008 RESID 143 (R): -1.624 -0.183 0.596 0.463 -0.122 -0.146 RESID 144 (M): -2.111 0.087 -1.016 -1.293 0.588 -0.203 RESID 145 (M): -2.312 0.140 0.502 -2.122 -1.036 0.201 RESID 146 (V): -3.015 0.046 1.622 0.628 2.071 0.364 RESID 147 (S): 1.477 0.015 -0.797 0.458 -0.021 0.311 DATA CS_STAT_INFO N RMS: 2.421 ppm Count: 70 Average Difference: -0.352 +/- 2.412 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 76 Average Difference: 0.028 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.840 ppm Count: 71 Average Difference: -0.005 +/- 0.846 ppm DATA CS_STAT_INFO CA RMS: 0.944 ppm Count: 71 Average Difference: 0.160 +/- 0.937 ppm DATA CS_STAT_INFO CB RMS: 1.129 ppm Count: 66 Average Difference: -0.013 +/- 1.138 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 70 Average Difference: -0.215 +/- 0.598 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 77 (K): HA 4.355 4.355 4.513 -0.158 RESID 77 (K): C 176.202 176.202 177.145 -0.943 RESID 77 (K): CA 56.379 56.379 56.328 0.051 RESID 77 (K): CB 32.944 32.944 33.341 -0.397 RESID 78 (E): N 123.146 123.146 117.605 5.541 RESID 78 (E): HA 4.234 4.234 3.778 0.456 RESID 78 (E): C 176.521 176.521 178.510 -1.989 RESID 78 (E): CA 57.084 57.084 59.292 -2.208 RESID 78 (E): CB 29.974 29.974 27.874 2.100 RESID 78 (E): H 8.747 8.747 8.550 0.197 RESID 79 (Q): N 120.488 120.488 118.797 1.691 RESID 79 (Q): HA 4.336 4.336 4.073 0.263 RESID 79 (Q): C 175.676 175.676 177.850 -2.174 RESID 79 (Q): CA 56.033 56.033 58.650 -2.617 RESID 79 (Q): CB 29.556 29.556 28.436 1.120 RESID 79 (Q): H 8.432 8.432 8.532 -0.100 RESID 80 (D): N 121.743 121.743 119.302 2.441 RESID 80 (D): HA 4.654 4.654 4.507 0.147 RESID 80 (D): C 176.282 176.282 177.543 -1.261 RESID 80 (D): CA 54.536 54.536 56.792 -2.256 RESID 80 (D): CB 41.280 41.280 40.141 1.139 RESID 80 (D): H 8.406 8.406 8.852 -0.446 RESID 81 (S): N 116.240 116.240 112.351 3.889 RESID 81 (S): HA 4.501 4.501 4.462 0.039 RESID 81 (S): C 175.181 175.181 174.836 0.345 RESID 81 (S): CA 58.553 58.553 59.423 -0.870 RESID 81 (S): CB 64.017 64.017 62.814 1.203 RESID 81 (S): H 8.381 8.381 7.731 0.650 RESID 82 (E): N 123.005 123.005 120.521 2.484 RESID 82 (E): HA 4.224 4.224 4.497 -0.273 RESID 82 (E): C 177.429 177.429 177.292 0.137 RESID 82 (E): CA 58.624 58.624 58.467 0.157 RESID 82 (E): CB 29.652 29.652 31.111 -1.459 RESID 82 (E): H 8.635 8.635 7.719 0.916 RESID 83 (E): N 118.813 118.813 116.406 2.407 RESID 83 (E): HA 4.065 4.065 4.286 -0.221 RESID 83 (E): C 178.511 178.511 178.414 0.097 RESID 83 (E): CA 59.436 59.436 58.012 1.424 RESID 83 (E): CB 29.487 29.487 29.803 -0.316 RESID 83 (E): H 8.436 8.436 8.255 0.181 RESID 84 (E): N 118.916 118.916 120.566 -1.650 RESID 84 (E): HA 4.228 4.228 4.273 -0.045 RESID 84 (E): C 178.869 178.869 178.404 0.465 RESID 84 (E): CA 59.003 59.003 59.088 -0.085 RESID 84 (E): CB 29.997 29.997 30.212 -0.215 RESID 84 (E): H 8.132 8.132 7.618 0.514 RESID 85 (L): N 121.056 121.056 119.317 1.739 RESID 85 (L): HA 4.325 4.325 4.271 0.054 RESID 85 (L): C 178.906 178.906 179.360 -0.454 RESID 85 (L): CA 57.921 57.921 58.008 -0.087 RESID 85 (L): CB 41.983 41.983 41.652 0.331 RESID 85 (L): H 8.027 8.027 8.318 -0.291 RESID 86 (I): N 121.050 121.050 118.954 2.096 RESID 86 (I): HA 3.825 3.825 3.841 -0.016 RESID 86 (I): C 178.159 178.159 177.543 0.616 RESID 86 (I): CA 64.848 64.848 64.615 0.233 RESID 86 (I): CB 38.148 38.148 37.926 0.222 RESID 86 (I): H 8.230 8.230 8.417 -0.187 RESID 87 (E): N 118.341 118.341 119.609 -1.268 RESID 87 (E): HA 4.012 4.012 4.123 -0.111 RESID 87 (E): C 179.183 179.183 178.683 0.500 RESID 87 (E): CA 59.078 59.078 59.362 -0.284 RESID 87 (E): CB 29.369 29.369 29.742 -0.373 RESID 87 (E): H 7.718 7.718 7.574 0.144 RESID 88 (A): N 121.292 121.292 122.380 -1.088 RESID 88 (A): HA 3.880 3.880 4.153 -0.273 RESID 88 (A): C 178.594 178.594 179.542 -0.948 RESID 88 (A): CA 55.200 55.200 54.936 0.264 RESID 88 (A): CB 17.291 17.291 18.206 -0.915 RESID 88 (A): H 8.038 8.038 8.263 -0.225 RESID 89 (F): N 118.869 118.869 118.447 0.422 RESID 89 (F): HA 2.974 2.974 3.949 -0.975 RESID 89 (F): C 176.920 176.920 177.288 -0.368 RESID 89 (F): CA 62.274 62.274 62.565 -0.291 RESID 89 (F): CB 39.238 39.238 39.159 0.079 RESID 89 (F): H 8.442 8.442 8.442 0.000 RESID 90 (K): N 114.673 114.673 117.415 -2.742 RESID 90 (K): HA 3.826 3.826 4.114 -0.288 RESID 90 (K): C 178.143 178.143 178.105 0.038 RESID 90 (K): CA 58.993 58.993 59.327 -0.334 RESID 90 (K): CB 32.835 32.835 31.846 0.989 RESID 90 (K): H 7.651 7.651 7.788 -0.137 RESID 91 (V): N 118.655 118.655 117.527 1.128 RESID 91 (V): HA 3.289 3.289 3.857 -0.568 RESID 91 (V): C 176.506 176.506 177.718 -1.212 RESID 91 (V): CA 65.581 65.581 65.244 0.337 RESID 91 (V): CB 30.954 30.954 32.117 -1.163 RESID 91 (V): H 7.289 7.289 7.301 -0.012 RESID 92 (F): N 115.100 115.100 118.390 -3.290 RESID 92 (F): HA 4.131 4.131 4.303 -0.172 RESID 92 (F): C 175.735 175.735 176.483 -0.748 RESID 92 (F): CA 60.560 60.560 59.084 1.476 RESID 92 (F): CB 40.660 40.660 39.325 1.335 RESID 92 (F): H 6.788 6.788 8.103 -1.315 RESID 93 (D): N 115.789 115.789 119.916 -4.127 RESID 93 (D): HA 4.508 4.508 4.662 -0.154 RESID 93 (D): C 177.583 177.583 176.852 0.731 RESID 93 (D): CA 51.872 51.872 54.683 -2.811 RESID 93 (D): CB 38.448 38.448 40.081 -1.633 RESID 93 (D): H 7.720 7.720 8.359 -0.639 RESID 94 (R): N 124.129 124.129 124.065 0.064 RESID 94 (R): HA 3.817 3.817 4.091 -0.274 RESID 94 (R): C 178.022 178.022 177.549 0.473 RESID 94 (R): CA 59.454 59.454 58.217 1.237 RESID 94 (R): CB 30.867 30.867 30.384 0.483 RESID 94 (R): H 7.511 7.511 8.347 -0.836 RESID 95 (D): N 113.762 113.762 116.395 -2.633 RESID 95 (D): HA 4.531 4.531 4.575 -0.044 RESID 95 (D): C 177.952 177.952 176.847 1.105 RESID 95 (D): CA 53.019 53.019 55.007 -1.988 RESID 95 (D): CB 39.675 39.675 41.120 -1.445 RESID 95 (D): H 8.278 8.278 7.869 0.409 RESID 96 (G): N 108.646 108.646 108.368 0.278 RESID 96 (G): C 175.040 175.040 174.918 0.122 RESID 96 (G): CA 47.097 47.097 46.118 0.979 RESID 96 (G): H 7.745 7.745 7.980 -0.235 RESID 97 (N): N 119.389 119.389 118.079 1.310 RESID 97 (N): HA 4.611 4.611 4.784 -0.173 RESID 97 (N): C 176.101 176.101 176.456 -0.355 RESID 97 (N): CA 52.563 52.563 52.560 0.003 RESID 97 (N): CB 37.775 37.775 39.454 -1.679 RESID 97 (N): H 8.202 8.202 8.019 0.183 RESID 98 (G): N 113.536 113.536 107.947 5.589 RESID 98 (G): C 172.995 172.995 173.050 -0.055 RESID 98 (G): CA 45.281 45.281 45.173 0.108 RESID 98 (G): H 10.849 10.849 8.323 2.526 RESID 99 (L): N 119.091 119.091 120.699 -1.608 RESID 99 (L): HA 4.885 4.885 4.798 0.087 RESID 99 (L): C 175.779 175.779 176.038 -0.259 RESID 99 (L): CA 52.679 52.679 53.746 -1.067 RESID 99 (L): CB 46.301 46.301 43.951 2.350 RESID 99 (L): H 7.491 7.491 8.279 -0.788 RESID 100 (I): N 128.255 128.255 123.902 4.353 RESID 100 (I): HA 4.708 4.708 4.351 0.357 RESID 100 (I): C 175.828 175.828 175.037 0.791 RESID 100 (I): CA 61.451 61.451 60.597 0.854 RESID 100 (I): CB 38.773 38.773 38.833 -0.060 RESID 100 (I): H 9.961 9.961 8.227 1.734 RESID 101 (S): N 124.506 124.506 122.237 2.269 RESID 101 (S): HA 4.783 4.783 4.337 0.446 RESID 101 (S): C 174.834 174.834 175.250 -0.416 RESID 101 (S): CA 55.506 55.506 56.423 -0.917 RESID 101 (S): CB 67.093 67.093 65.221 1.873 RESID 101 (S): H 9.270 9.270 8.137 1.133 RESID 102 (A): N 123.242 123.242 124.392 -1.150 RESID 102 (A): HA 3.872 3.872 3.966 -0.094 RESID 102 (A): C 179.294 179.294 179.139 0.155 RESID 102 (A): CA 55.722 55.722 55.304 0.418 RESID 102 (A): CB 17.942 17.942 18.482 -0.540 RESID 102 (A): H 9.219 9.219 8.815 0.404 RESID 103 (A): N 118.440 118.440 118.551 -0.111 RESID 103 (A): HA 4.065 4.065 4.066 -0.001 RESID 103 (A): C 181.791 181.791 179.580 2.211 RESID 103 (A): CA 55.100 55.100 54.428 0.672 RESID 103 (A): CB 18.303 18.303 18.322 -0.019 RESID 103 (A): H 8.206 8.206 8.452 -0.246 RESID 104 (E): N 120.314 120.314 116.817 3.497 RESID 104 (E): HA 4.022 4.022 4.231 -0.209 RESID 104 (E): C 178.034 178.034 177.611 0.423 RESID 104 (E): CA 59.680 59.680 57.727 1.953 RESID 104 (E): CB 28.956 28.956 29.900 -0.944 RESID 104 (E): H 7.905 7.905 7.664 0.241 RESID 105 (L): N 119.500 119.500 118.619 0.881 RESID 105 (L): HA 4.109 4.109 4.093 0.016 RESID 105 (L): C 178.607 178.607 177.473 1.134 RESID 105 (L): CA 58.633 58.633 56.202 2.431 RESID 105 (L): CB 42.242 42.242 42.020 0.222 RESID 105 (L): H 8.586 8.586 7.379 1.207 RESID 106 (R): N 116.602 116.602 119.104 -2.502 RESID 106 (R): HA 3.831 3.831 4.066 -0.235 RESID 106 (R): C 178.932 178.932 177.568 1.364 RESID 106 (R): CA 60.018 60.018 58.362 1.656 RESID 106 (R): CB 30.671 30.671 29.245 1.426 RESID 106 (R): H 8.690 8.690 7.443 1.247 RESID 107 (H): N 119.516 119.516 117.383 2.133 RESID 107 (H): HA 4.199 4.199 4.466 -0.267 RESID 107 (H): C 177.974 177.974 176.701 1.273 RESID 107 (H): CA 60.144 60.144 58.285 1.859 RESID 107 (H): CB 31.385 31.385 30.109 1.276 RESID 107 (H): H 7.992 7.992 7.479 0.513 RESID 108 (V): N 119.415 119.415 115.367 4.048 RESID 108 (V): HA 3.565 3.565 3.764 -0.200 RESID 108 (V): C 178.357 178.357 177.193 1.164 RESID 108 (V): CA 66.815 66.815 64.848 1.967 RESID 108 (V): CB 31.998 31.998 30.891 1.107 RESID 108 (V): H 8.770 8.770 6.571 2.199 RESID 109 (M): N 115.732 115.732 119.010 -3.278 RESID 109 (M): HA 4.244 4.244 4.221 0.023 RESID 109 (M): C 178.815 178.815 178.059 0.756 RESID 109 (M): CA 58.435 58.435 58.824 -0.389 RESID 109 (M): CB 30.722 30.722 32.306 -1.584 RESID 109 (M): H 8.498 8.498 7.516 0.982 RESID 110 (T): N 114.958 114.958 115.240 -0.282 RESID 110 (T): HA 3.995 3.995 4.383 -0.388 RESID 110 (T): C 178.024 178.024 176.551 1.473 RESID 110 (T): CA 66.750 66.750 65.656 1.094 RESID 110 (T): CB 68.435 68.435 68.134 0.301 RESID 110 (T): H 7.869 7.869 7.636 0.233 RESID 111 (N): N 122.242 122.242 118.967 3.275 RESID 111 (N): HA 4.443 4.443 4.546 -0.103 RESID 111 (N): C 176.395 176.395 176.902 -0.507 RESID 111 (N): CA 55.992 55.992 55.070 0.922 RESID 111 (N): CB 38.394 38.394 38.747 -0.353 RESID 111 (N): H 7.798 7.798 7.597 0.201 RESID 112 (L): N 118.707 118.707 118.543 0.164 RESID 112 (L): HA 4.410 4.410 4.223 0.187 RESID 112 (L): C 176.732 176.732 177.579 -0.847 RESID 112 (L): CA 54.760 54.760 56.003 -1.243 RESID 112 (L): CB 41.340 41.340 42.612 -1.272 RESID 112 (L): H 7.906 7.906 7.821 0.085 RESID 113 (G): N 105.912 105.912 105.199 0.713 RESID 113 (G): C 174.243 174.243 173.547 0.696 RESID 113 (G): CA 45.913 45.913 44.580 1.333 RESID 113 (G): H 7.646 7.646 7.390 0.256 RESID 114 (E): N 120.382 120.382 119.466 0.916 RESID 114 (E): HA 4.449 4.449 4.652 -0.203 RESID 114 (E): C 174.862 174.862 174.339 0.523 RESID 114 (E): CA 54.226 54.226 55.279 -1.054 RESID 114 (E): CB 30.091 30.091 34.087 -3.995 RESID 114 (E): H 8.092 8.092 8.037 0.055 RESID 115 (K): N 124.202 124.202 121.857 2.345 RESID 115 (K): HA 4.340 4.340 4.662 -0.322 RESID 115 (K): C 175.509 175.509 175.374 0.135 RESID 115 (K): CA 55.801 55.801 55.833 -0.032 RESID 115 (K): CB 31.785 31.785 33.167 -1.382 RESID 115 (K): H 8.540 8.540 8.470 0.070 RESID 116 (L): N 125.733 125.733 121.861 3.872 RESID 116 (L): HA 4.819 4.819 4.736 0.083 RESID 116 (L): C 177.972 177.972 176.216 1.756 RESID 116 (L): CA 53.787 53.787 54.248 -0.461 RESID 116 (L): CB 44.938 44.938 44.507 0.431 RESID 116 (L): H 8.127 8.127 8.046 0.081 RESID 117 (T): N 114.717 114.717 115.537 -0.820 RESID 117 (T): HA 4.460 4.460 4.404 0.056 RESID 117 (T): C 175.475 175.475 174.980 0.495 RESID 117 (T): CA 60.638 60.638 61.596 -0.958 RESID 117 (T): CB 70.812 70.812 70.243 0.569 RESID 117 (T): H 9.298 9.298 8.244 1.054 RESID 118 (D): N 120.800 120.800 121.830 -1.030 RESID 118 (D): HA 4.238 4.238 4.325 -0.087 RESID 118 (D): C 178.667 178.667 178.312 0.355 RESID 118 (D): CA 58.058 58.058 58.758 -0.700 RESID 118 (D): CB 39.564 39.564 40.749 -1.185 RESID 118 (D): H 8.872 8.872 8.768 0.104 RESID 119 (D): N 118.011 118.011 119.241 -1.230 RESID 119 (D): HA 4.418 4.418 4.443 -0.025 RESID 119 (D): C 178.662 178.662 178.623 0.039 RESID 119 (D): CA 57.108 57.108 57.399 -0.291 RESID 119 (D): CB 40.316 40.316 40.571 -0.255 RESID 119 (D): H 8.311 8.311 8.445 -0.134 RESID 120 (E): N 120.926 120.926 118.297 2.629 RESID 120 (E): HA 3.996 3.996 4.075 -0.079 RESID 120 (E): C 179.894 179.894 178.868 1.026 RESID 120 (E): CA 59.272 59.272 59.476 -0.204 RESID 120 (E): CB 30.355 30.355 29.522 0.833 RESID 120 (E): H 7.711 7.711 8.388 -0.677 RESID 121 (V): N 120.807 120.807 119.694 1.113 RESID 121 (V): HA 3.597 3.597 3.690 -0.093 RESID 121 (V): C 177.225 177.225 177.745 -0.520 RESID 121 (V): CA 66.936 66.936 66.649 0.287 RESID 121 (V): CB 31.327 31.327 31.585 -0.258 RESID 121 (V): H 8.093 8.093 7.534 0.559 RESID 122 (D): N 119.435 119.435 120.154 -0.719 RESID 122 (D): HA 4.326 4.326 4.251 0.075 RESID 122 (D): C 179.112 179.112 178.428 0.684 RESID 122 (D): CA 57.613 57.613 58.064 -0.451 RESID 122 (D): CB 40.525 40.525 40.697 -0.172 RESID 122 (D): H 7.992 7.992 8.256 -0.264 RESID 123 (E): N 119.496 119.496 118.526 0.970 RESID 123 (E): HA 4.000 4.000 4.149 -0.149 RESID 123 (E): C 177.979 177.979 178.898 -0.919 RESID 123 (E): CA 59.242 59.242 58.893 0.349 RESID 123 (E): CB 29.471 29.471 29.768 -0.297 RESID 123 (E): H 7.959 7.959 7.755 0.204 RESID 124 (M): N 119.608 119.608 118.906 0.702 RESID 124 (M): HA 4.012 4.012 4.232 -0.220 RESID 124 (M): C 178.784 178.784 178.731 0.053 RESID 124 (M): CA 59.374 59.374 59.065 0.309 RESID 124 (M): CB 33.196 33.196 33.106 0.090 RESID 124 (M): H 7.801 7.801 7.789 0.012 RESID 125 (I): N 117.471 117.471 119.627 -2.156 RESID 125 (I): HA 3.492 3.492 3.790 -0.298 RESID 125 (I): C 177.146 177.146 178.217 -1.071 RESID 125 (I): CA 64.399 64.399 63.761 0.638 RESID 125 (I): CB 36.555 36.555 36.360 0.195 RESID 125 (I): H 7.928 7.928 8.511 -0.583 RESID 126 (R): N 118.017 118.017 118.905 -0.888 RESID 126 (R): HA 3.998 3.998 4.035 -0.037 RESID 126 (R): C 179.310 179.310 178.006 1.304 RESID 126 (R): CA 59.669 59.669 59.136 0.533 RESID 126 (R): CB 30.240 30.240 29.870 0.370 RESID 126 (R): H 8.244 8.244 7.766 0.478 RESID 127 (E): N 115.902 115.902 116.854 -0.952 RESID 127 (E): HA 3.995 3.995 4.230 -0.235 RESID 127 (E): C 177.219 177.219 177.562 -0.343 RESID 127 (E): CA 58.582 58.582 58.218 0.364 RESID 127 (E): CB 29.841 29.841 29.947 -0.106 RESID 127 (E): H 7.891 7.891 7.456 0.435 RESID 128 (A): N 118.763 118.763 120.579 -1.816 RESID 128 (A): HA 4.450 4.450 4.321 0.129 RESID 128 (A): C 177.888 177.888 177.293 0.595 RESID 128 (A): CA 51.921 51.921 52.901 -0.980 RESID 128 (A): CB 21.491 21.491 20.030 1.461 RESID 128 (A): H 7.298 7.298 7.348 -0.050 RESID 129 (D): N 117.823 117.823 119.528 -1.705 RESID 129 (D): HA 4.455 4.455 4.717 -0.262 RESID 129 (D): C 175.969 175.969 176.697 -0.728 RESID 129 (D): CA 54.259 54.259 55.016 -0.757 RESID 129 (D): CB 40.432 40.432 40.538 -0.106 RESID 129 (D): H 7.997 7.997 8.275 -0.278 RESID 130 (I): N 127.724 127.724 125.285 2.439 RESID 130 (I): HA 3.976 3.976 3.982 -0.006 RESID 130 (I): C 177.720 177.720 176.918 0.802 RESID 130 (I): CA 62.755 62.755 62.674 0.081 RESID 130 (I): CB 38.248 38.248 38.573 -0.325 RESID 130 (I): H 8.408 8.408 8.870 -0.462 RESID 131 (D): N 116.998 116.998 120.036 -3.038 RESID 131 (D): HA 4.542 4.542 4.526 0.016 RESID 131 (D): C 178.247 178.247 177.570 0.677 RESID 131 (D): CA 53.739 53.739 55.621 -1.882 RESID 131 (D): CB 39.838 39.838 41.155 -1.317 RESID 131 (D): H 8.224 8.224 8.979 -0.755 RESID 132 (G): N 108.645 108.645 108.355 0.290 RESID 132 (G): C 175.298 175.298 174.408 0.890 RESID 132 (G): CA 47.360 47.360 45.698 1.662 RESID 132 (G): H 7.585 7.585 8.016 -0.431 RESID 133 (D): N 120.990 120.990 120.033 0.957 RESID 133 (D): HA 4.613 4.613 4.817 -0.204 RESID 133 (D): C 179.110 179.110 177.079 2.031 RESID 133 (D): CA 53.569 53.569 54.150 -0.581 RESID 133 (D): CB 40.360 40.360 42.151 -1.791 RESID 133 (D): H 8.371 8.371 8.111 0.260 RESID 134 (G): N 115.313 115.313 107.295 8.018 RESID 134 (G): C 172.177 172.177 172.802 -0.625 RESID 134 (G): CA 46.050 46.050 45.317 0.733 RESID 134 (G): H 10.474 10.474 8.238 2.236 RESID 135 (H): N 116.095 116.095 119.365 -3.270 RESID 135 (H): HA 5.049 5.049 5.282 -0.233 RESID 135 (H): C 174.742 174.742 175.021 -0.279 RESID 135 (H): CA 54.109 54.109 55.431 -1.322 RESID 135 (H): CB 34.766 34.766 31.679 3.087 RESID 135 (H): H 8.299 8.299 7.830 0.469 RESID 136 (I): N 124.511 124.511 124.941 -0.430 RESID 136 (I): HA 5.168 5.168 4.281 0.887 RESID 136 (I): C 175.993 175.993 175.630 0.363 RESID 136 (I): CA 59.892 59.892 61.551 -1.659 RESID 136 (I): CB 39.390 39.390 38.140 1.250 RESID 136 (I): H 9.286 9.286 8.512 0.774 RESID 137 (N): N 129.252 129.252 124.191 5.061 RESID 137 (N): HA 5.436 5.436 5.289 0.147 RESID 137 (N): C 175.376 175.376 176.169 -0.793 RESID 137 (N): CA 51.057 51.057 52.513 -1.456 RESID 137 (N): CB 37.942 37.942 40.935 -2.993 RESID 137 (N): H 9.478 9.478 9.066 0.412 RESID 138 (Y): N 119.148 119.148 120.723 -1.575 RESID 138 (Y): HA 3.507 3.507 4.121 -0.614 RESID 138 (Y): C 176.123 176.123 177.607 -1.484 RESID 138 (Y): CA 62.760 62.760 61.688 1.072 RESID 138 (Y): CB 37.477 37.477 38.524 -1.047 RESID 138 (Y): H 8.673 8.673 8.831 -0.158 RESID 139 (E): N 118.718 118.718 118.321 0.397 RESID 139 (E): HA 3.662 3.662 3.978 -0.316 RESID 139 (E): C 180.434 180.434 178.939 1.495 RESID 139 (E): CA 60.112 60.112 59.826 0.286 RESID 139 (E): CB 29.048 29.048 29.271 -0.223 RESID 139 (E): H 8.079 8.079 8.640 -0.561 RESID 140 (E): N 119.561 119.561 118.831 0.730 RESID 140 (E): HA 3.994 3.994 4.177 -0.183 RESID 140 (E): C 179.295 179.295 178.638 0.657 RESID 140 (E): CA 58.304 58.304 58.791 -0.487 RESID 140 (E): CB 29.903 29.903 29.591 0.312 RESID 140 (E): H 8.814 8.814 8.510 0.304 RESID 141 (F): N 124.341 124.341 121.298 3.043 RESID 141 (F): HA 3.968 3.968 4.256 -0.288 RESID 141 (F): C 176.525 176.525 176.884 -0.359 RESID 141 (F): CA 61.505 61.505 60.871 0.634 RESID 141 (F): CB 39.916 39.916 39.259 0.657 RESID 141 (F): H 8.944 8.944 7.980 0.964 RESID 142 (V): N 119.442 119.442 119.156 0.286 RESID 142 (V): HA 3.096 3.096 3.418 -0.322 RESID 142 (V): C 177.697 177.697 177.939 -0.242 RESID 142 (V): CA 67.281 67.281 66.525 0.756 RESID 142 (V): CB 31.595 31.595 30.733 0.862 RESID 142 (V): H 8.525 8.525 7.606 0.919 RESID 143 (R): N 116.201 116.201 117.740 -1.539 RESID 143 (R): HA 3.910 3.910 3.954 -0.044 RESID 143 (R): C 178.643 178.643 178.243 0.400 RESID 143 (R): CA 58.981 58.981 59.126 -0.145 RESID 143 (R): CB 29.859 29.859 29.699 0.160 RESID 143 (R): H 7.318 7.318 7.505 -0.187 RESID 144 (M): N 117.446 117.446 118.513 -1.067 RESID 144 (M): HA 4.108 4.108 4.125 -0.017 RESID 144 (M): C 177.259 177.259 178.350 -1.091 RESID 144 (M): CA 57.831 57.831 58.139 -0.308 RESID 144 (M): CB 33.121 33.121 32.481 0.640 RESID 144 (M): H 7.563 7.563 7.438 0.125 RESID 145 (M): N 116.143 116.143 118.942 -2.799 RESID 145 (M): HA 4.265 4.265 4.040 0.225 RESID 145 (M): C 177.751 177.751 177.736 0.015 RESID 145 (M): CA 55.510 55.510 58.388 -2.878 RESID 145 (M): CB 31.898 31.898 32.961 -1.063 RESID 145 (M): H 7.684 7.684 7.597 0.087 RESID 146 (V): N 114.592 114.592 113.041 1.551 RESID 146 (V): HA 4.257 4.257 4.325 -0.068 RESID 146 (V): C 176.320 176.320 175.399 0.921 RESID 146 (V): CA 61.800 61.800 60.961 0.839 RESID 146 (V): CB 32.293 32.293 30.595 1.698 RESID 146 (V): H 7.771 7.771 7.782 -0.011 RESID 147 (S): N 118.964 118.964 117.020 1.944 RESID 147 (S): HA 4.386 4.386 4.282 0.104 RESID 147 (S): C 173.437 173.437 174.436 -0.999 RESID 147 (S): CA 58.924 58.924 58.680 0.244 RESID 147 (S): CB 63.615 63.615 64.471 -0.856 RESID 147 (S): H 7.725 7.725 7.466 0.259 N HA C CA CB H RESID 78 (E): 5.541 0.456 -1.989 -2.208 2.100 0.197 RESID 79 (Q): 1.691 0.263 -2.174 -2.617 1.120 -0.100 RESID 80 (D): 2.441 0.147 -1.261 -2.256 1.139 -0.446 RESID 81 (S): 3.889 0.039 0.345 -0.870 1.203 0.650 RESID 82 (E): 2.484 -0.273 0.137 0.157 -1.459 0.916 RESID 83 (E): 2.407 -0.221 0.097 1.424 -0.316 0.181 RESID 84 (E): -1.650 -0.045 0.465 -0.085 -0.215 0.514 RESID 85 (L): 1.739 0.054 -0.454 -0.087 0.331 -0.291 RESID 86 (I): 2.096 -0.016 0.616 0.233 0.222 -0.187 RESID 87 (E): -1.268 -0.111 0.500 -0.284 -0.373 0.144 RESID 88 (A): -1.088 -0.273 -0.948 0.264 -0.915 -0.225 RESID 89 (F): 0.422 -0.975 -0.368 -0.291 0.079 0.000 RESID 90 (K): -2.742 -0.288 0.038 -0.334 0.989 -0.137 RESID 91 (V): 1.128 -0.568 -1.212 0.337 -1.163 -0.012 RESID 92 (F): -3.290 -0.172 -0.748 1.476 1.335 -1.315 RESID 93 (D): -4.127 -0.154 0.731 -2.811 -1.633 -0.639 RESID 94 (R): 0.064 -0.274 0.473 1.237 0.483 -0.836 RESID 95 (D): -2.633 -0.044 1.105 -1.988 -1.445 0.409 RESID 96 (G): 0.278 ----- 0.122 0.979 ----- -0.235 RESID 97 (N): 1.310 -0.173 -0.355 0.003 -1.679 0.183 RESID 98 (G): 5.589 ----- -0.055 0.108 ----- 2.526 RESID 99 (L): -1.608 0.087 -0.259 -1.067 2.350 -0.788 RESID 100 (I): 4.353 0.357 0.791 0.854 -0.060 1.734 RESID 101 (S): 2.269 0.446 -0.416 -0.917 1.873 1.133 RESID 102 (A): -1.150 -0.094 0.155 0.418 -0.540 0.404 RESID 103 (A): -0.111 -0.001 2.211 0.672 -0.019 -0.246 RESID 104 (E): 3.497 -0.209 0.423 1.953 -0.944 0.241 RESID 105 (L): 0.881 0.016 1.134 2.431 0.222 1.207 RESID 106 (R): -2.502 -0.235 1.364 1.656 1.426 1.247 RESID 107 (H): 2.133 -0.267 1.273 1.859 1.276 0.513 RESID 108 (V): 4.048 -0.200 1.164 1.967 1.107 2.199 RESID 109 (M): -3.278 0.023 0.756 -0.389 -1.584 0.982 RESID 110 (T): -0.282 -0.388 1.473 1.094 0.301 0.233 RESID 111 (N): 3.275 -0.103 -0.507 0.922 -0.353 0.201 RESID 112 (L): 0.164 0.187 -0.847 -1.243 -1.272 0.085 RESID 113 (G): 0.713 ----- 0.696 1.333 ----- 0.256 RESID 114 (E): 0.916 -0.203 0.523 -1.054 -3.995 0.055 RESID 115 (K): 2.345 -0.322 0.135 -0.032 -1.382 0.070 RESID 116 (L): 3.872 0.083 1.756 -0.461 0.431 0.081 RESID 117 (T): -0.820 0.056 0.495 -0.958 0.569 1.054 RESID 118 (D): -1.030 -0.087 0.355 -0.700 -1.185 0.104 RESID 119 (D): -1.230 -0.025 0.039 -0.291 -0.255 -0.134 RESID 120 (E): 2.629 -0.079 1.026 -0.204 0.833 -0.677 RESID 121 (V): 1.113 -0.093 -0.520 0.287 -0.258 0.559 RESID 122 (D): -0.719 0.075 0.684 -0.451 -0.172 -0.264 RESID 123 (E): 0.970 -0.149 -0.919 0.349 -0.297 0.204 RESID 124 (M): 0.702 -0.220 0.053 0.309 0.090 0.012 RESID 125 (I): -2.156 -0.298 -1.071 0.638 0.195 -0.583 RESID 126 (R): -0.888 -0.037 1.304 0.533 0.370 0.478 RESID 127 (E): -0.952 -0.235 -0.343 0.364 -0.106 0.435 RESID 128 (A): -1.816 0.129 0.595 -0.980 1.461 -0.050 RESID 129 (D): -1.705 -0.262 -0.728 -0.757 -0.106 -0.278 RESID 130 (I): 2.439 -0.006 0.802 0.081 -0.325 -0.462 RESID 131 (D): -3.038 0.016 0.677 -1.882 -1.317 -0.755 RESID 132 (G): 0.290 ----- 0.890 1.662 ----- -0.431 RESID 133 (D): 0.957 -0.204 2.031 -0.581 -1.791 0.260 RESID 134 (G): 8.018 ----- -0.625 0.733 ----- 2.236 RESID 135 (H): -3.270 -0.233 -0.279 -1.322 3.087 0.469 RESID 136 (I): -0.430 0.887 0.363 -1.659 1.250 0.774 RESID 137 (N): 5.061 0.147 -0.793 -1.456 -2.993 0.412 RESID 138 (Y): -1.575 -0.614 -1.484 1.072 -1.047 -0.158 RESID 139 (E): 0.397 -0.316 1.495 0.286 -0.223 -0.561 RESID 140 (E): 0.730 -0.183 0.657 -0.487 0.312 0.304 RESID 141 (F): 3.043 -0.288 -0.359 0.634 0.657 0.964 RESID 142 (V): 0.286 -0.322 -0.242 0.756 0.862 0.919 RESID 143 (R): -1.539 -0.044 0.400 -0.145 0.160 -0.187 RESID 144 (M): -1.067 -0.017 -1.091 -0.308 0.640 0.125 RESID 145 (M): -2.799 0.225 0.015 -2.878 -1.063 0.087 RESID 146 (V): 1.551 -0.068 0.921 0.839 1.698 -0.011 RESID 147 (S): 1.944 0.104 -0.999 0.244 -0.856 0.259 DATA CS_STAT_INFO N RMS: 2.510 ppm Count: 70 Average Difference: -0.556 +/- 2.465 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 76 Average Difference: 0.051 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.916 ppm Count: 71 Average Difference: -0.131 +/- 0.913 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 71 Average Difference: 0.054 +/- 1.173 ppm DATA CS_STAT_INFO CB RMS: 1.226 ppm Count: 66 Average Difference: 0.024 +/- 1.235 ppm DATA CS_STAT_INFO HN RMS: 0.738 ppm Count: 70 Average Difference: -0.229 +/- 0.707 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 77 (K): HA 4.355 4.355 4.507 -0.152 RESID 77 (K): C 176.202 176.202 175.046 1.156 RESID 77 (K): CA 56.379 56.379 56.796 -0.417 RESID 77 (K): CB 32.944 32.944 33.689 -0.745 RESID 78 (E): N 123.146 123.146 120.629 2.517 RESID 78 (E): HA 4.234 4.234 4.358 -0.124 RESID 78 (E): C 176.521 176.521 176.014 0.507 RESID 78 (E): CA 57.084 57.084 57.590 -0.506 RESID 78 (E): CB 29.974 29.974 31.239 -1.265 RESID 78 (E): H 8.747 8.747 8.800 -0.053 RESID 79 (Q): N 120.488 120.488 118.139 2.349 RESID 79 (Q): HA 4.336 4.336 4.630 -0.294 RESID 79 (Q): C 175.676 175.676 177.136 -1.460 RESID 79 (Q): CA 56.033 56.033 57.485 -1.452 RESID 79 (Q): CB 29.556 29.556 29.109 0.447 RESID 79 (Q): H 8.432 8.432 8.161 0.271 RESID 80 (D): N 121.743 121.743 121.002 0.741 RESID 80 (D): HA 4.654 4.654 4.484 0.170 RESID 80 (D): C 176.282 176.282 178.031 -1.749 RESID 80 (D): CA 54.536 54.536 56.789 -2.253 RESID 80 (D): CB 41.280 41.280 40.432 0.848 RESID 80 (D): H 8.406 8.406 8.867 -0.461 RESID 81 (S): N 116.240 116.240 112.540 3.700 RESID 81 (S): HA 4.501 4.501 4.563 -0.062 RESID 81 (S): C 175.181 175.181 174.466 0.715 RESID 81 (S): CA 58.553 58.553 58.656 -0.103 RESID 81 (S): CB 64.017 64.017 63.024 0.993 RESID 81 (S): H 8.381 8.381 8.132 0.249 RESID 82 (E): N 123.005 123.005 120.871 2.134 RESID 82 (E): HA 4.224 4.224 4.406 -0.182 RESID 82 (E): C 177.429 177.429 178.225 -0.796 RESID 82 (E): CA 58.624 58.624 58.455 0.169 RESID 82 (E): CB 29.652 29.652 30.927 -1.275 RESID 82 (E): H 8.635 8.635 7.768 0.867 RESID 83 (E): N 118.813 118.813 117.786 1.027 RESID 83 (E): HA 4.065 4.065 4.257 -0.192 RESID 83 (E): C 178.511 178.511 178.230 0.281 RESID 83 (E): CA 59.436 59.436 58.793 0.643 RESID 83 (E): CB 29.487 29.487 29.554 -0.067 RESID 83 (E): H 8.436 8.436 7.867 0.569 RESID 84 (E): N 118.916 118.916 120.276 -1.360 RESID 84 (E): HA 4.228 4.228 4.263 -0.035 RESID 84 (E): C 178.869 178.869 178.246 0.623 RESID 84 (E): CA 59.003 59.003 58.660 0.343 RESID 84 (E): CB 29.997 29.997 30.105 -0.108 RESID 84 (E): H 8.132 8.132 7.717 0.415 RESID 85 (L): N 121.056 121.056 119.044 2.012 RESID 85 (L): HA 4.325 4.325 4.286 0.039 RESID 85 (L): C 178.906 178.906 178.994 -0.088 RESID 85 (L): CA 57.921 57.921 57.418 0.503 RESID 85 (L): CB 41.983 41.983 42.088 -0.105 RESID 85 (L): H 8.027 8.027 8.103 -0.076 RESID 86 (I): N 121.050 121.050 119.365 1.685 RESID 86 (I): HA 3.825 3.825 3.543 0.282 RESID 86 (I): C 178.159 178.159 177.300 0.859 RESID 86 (I): CA 64.848 64.848 64.811 0.037 RESID 86 (I): CB 38.148 38.148 37.907 0.241 RESID 86 (I): H 8.230 8.230 7.680 0.550 RESID 87 (E): N 118.341 118.341 119.153 -0.812 RESID 87 (E): HA 4.012 4.012 4.101 -0.089 RESID 87 (E): C 179.183 179.183 178.164 1.019 RESID 87 (E): CA 59.078 59.078 59.218 -0.140 RESID 87 (E): CB 29.369 29.369 29.478 -0.109 RESID 87 (E): H 7.718 7.718 8.152 -0.434 RESID 88 (A): N 121.292 121.292 122.351 -1.059 RESID 88 (A): HA 3.880 3.880 4.306 -0.426 RESID 88 (A): C 178.594 178.594 179.341 -0.747 RESID 88 (A): CA 55.200 55.200 54.539 0.661 RESID 88 (A): CB 17.291 17.291 18.252 -0.961 RESID 88 (A): H 8.038 8.038 7.288 0.750 RESID 89 (F): N 118.869 118.869 119.651 -0.782 RESID 89 (F): HA 2.974 2.974 3.817 -0.843 RESID 89 (F): C 176.920 176.920 177.459 -0.539 RESID 89 (F): CA 62.274 62.274 61.799 0.475 RESID 89 (F): CB 39.238 39.238 39.006 0.232 RESID 89 (F): H 8.442 8.442 8.353 0.089 RESID 90 (K): N 114.673 114.673 117.536 -2.863 RESID 90 (K): HA 3.826 3.826 3.977 -0.151 RESID 90 (K): C 178.143 178.143 178.024 0.119 RESID 90 (K): CA 58.993 58.993 59.269 -0.276 RESID 90 (K): CB 32.835 32.835 31.881 0.954 RESID 90 (K): H 7.651 7.651 7.525 0.126 RESID 91 (V): N 118.655 118.655 117.412 1.243 RESID 91 (V): HA 3.289 3.289 3.710 -0.421 RESID 91 (V): C 176.506 176.506 177.815 -1.309 RESID 91 (V): CA 65.581 65.581 65.481 0.100 RESID 91 (V): CB 30.954 30.954 31.905 -0.952 RESID 91 (V): H 7.289 7.289 7.296 -0.007 RESID 92 (F): N 115.100 115.100 117.068 -1.968 RESID 92 (F): HA 4.131 4.131 4.186 -0.055 RESID 92 (F): C 175.735 175.735 176.631 -0.896 RESID 92 (F): CA 60.560 60.560 60.599 -0.039 RESID 92 (F): CB 40.660 40.660 39.102 1.558 RESID 92 (F): H 6.788 6.788 7.950 -1.162 RESID 93 (D): N 115.789 115.789 119.299 -3.510 RESID 93 (D): HA 4.508 4.508 4.418 0.090 RESID 93 (D): C 177.583 177.583 175.746 1.837 RESID 93 (D): CA 51.872 51.872 55.233 -3.361 RESID 93 (D): CB 38.448 38.448 40.054 -1.606 RESID 93 (D): H 7.720 7.720 7.894 -0.174 RESID 94 (R): N 124.129 124.129 124.424 -0.295 RESID 94 (R): HA 3.817 3.817 4.021 -0.204 RESID 94 (R): C 178.022 178.022 177.434 0.588 RESID 94 (R): CA 59.454 59.454 58.205 1.250 RESID 94 (R): CB 30.867 30.867 30.597 0.270 RESID 94 (R): H 7.511 7.511 8.046 -0.535 RESID 95 (D): N 113.762 113.762 116.072 -2.310 RESID 95 (D): HA 4.531 4.531 4.544 -0.013 RESID 95 (D): C 177.952 177.952 177.179 0.773 RESID 95 (D): CA 53.019 53.019 53.895 -0.876 RESID 95 (D): CB 39.675 39.675 40.620 -0.945 RESID 95 (D): H 8.278 8.278 7.856 0.422 RESID 96 (G): N 108.646 108.646 108.022 0.624 RESID 96 (G): C 175.040 175.040 175.577 -0.537 RESID 96 (G): CA 47.097 47.097 45.895 1.202 RESID 96 (G): H 7.745 7.745 8.092 -0.347 RESID 97 (N): N 119.389 119.389 119.154 0.235 RESID 97 (N): HA 4.611 4.611 4.610 0.001 RESID 97 (N): C 176.101 176.101 176.758 -0.657 RESID 97 (N): CA 52.563 52.563 53.045 -0.482 RESID 97 (N): CB 37.775 37.775 39.104 -1.329 RESID 97 (N): H 8.202 8.202 8.948 -0.746 RESID 98 (G): N 113.536 113.536 108.284 5.252 RESID 98 (G): C 172.995 172.995 172.898 0.097 RESID 98 (G): CA 45.281 45.281 45.144 0.137 RESID 98 (G): H 10.849 10.849 7.935 2.914 RESID 99 (L): N 119.091 119.091 118.412 0.679 RESID 99 (L): HA 4.885 4.885 5.153 -0.268 RESID 99 (L): C 175.779 175.779 175.051 0.728 RESID 99 (L): CA 52.679 52.679 54.926 -2.247 RESID 99 (L): CB 46.301 46.301 47.100 -0.799 RESID 99 (L): H 7.491 7.491 8.230 -0.739 RESID 100 (I): N 128.255 128.255 121.947 6.308 RESID 100 (I): HA 4.708 4.708 4.496 0.212 RESID 100 (I): C 175.828 175.828 175.183 0.645 RESID 100 (I): CA 61.451 61.451 60.318 1.133 RESID 100 (I): CB 38.773 38.773 39.607 -0.834 RESID 100 (I): H 9.961 9.961 8.924 1.037 RESID 101 (S): N 124.506 124.506 123.261 1.245 RESID 101 (S): HA 4.783 4.783 4.642 0.141 RESID 101 (S): C 174.834 174.834 175.219 -0.385 RESID 101 (S): CA 55.506 55.506 57.164 -1.658 RESID 101 (S): CB 67.093 67.093 64.792 2.301 RESID 101 (S): H 9.270 9.270 8.663 0.607 RESID 102 (A): N 123.242 123.242 123.657 -0.415 RESID 102 (A): HA 3.872 3.872 3.994 -0.122 RESID 102 (A): C 179.294 179.294 178.798 0.496 RESID 102 (A): CA 55.722 55.722 55.613 0.109 RESID 102 (A): CB 17.942 17.942 18.160 -0.218 RESID 102 (A): H 9.219 9.219 8.902 0.317 RESID 103 (A): N 118.440 118.440 118.687 -0.247 RESID 103 (A): HA 4.065 4.065 4.023 0.042 RESID 103 (A): C 181.791 181.791 179.620 2.171 RESID 103 (A): CA 55.100 55.100 54.661 0.439 RESID 103 (A): CB 18.303 18.303 18.323 -0.020 RESID 103 (A): H 8.206 8.206 8.467 -0.261 RESID 104 (E): N 120.314 120.314 118.818 1.496 RESID 104 (E): HA 4.022 4.022 4.146 -0.123 RESID 104 (E): C 178.034 178.034 178.813 -0.779 RESID 104 (E): CA 59.680 59.680 58.671 1.009 RESID 104 (E): CB 28.956 28.956 29.852 -0.896 RESID 104 (E): H 7.905 7.905 7.615 0.290 RESID 105 (L): N 119.500 119.500 121.142 -1.642 RESID 105 (L): HA 4.109 4.109 4.243 -0.134 RESID 105 (L): C 178.607 178.607 178.277 0.330 RESID 105 (L): CA 58.633 58.633 58.321 0.312 RESID 105 (L): CB 42.242 42.242 42.306 -0.064 RESID 105 (L): H 8.586 8.586 8.304 0.282 RESID 106 (R): N 116.602 116.602 118.004 -1.402 RESID 106 (R): HA 3.831 3.831 3.979 -0.148 RESID 106 (R): C 178.932 178.932 178.451 0.481 RESID 106 (R): CA 60.018 60.018 59.308 0.710 RESID 106 (R): CB 30.671 30.671 29.071 1.600 RESID 106 (R): H 8.690 8.690 8.351 0.339 RESID 107 (H): N 119.516 119.516 118.751 0.765 RESID 107 (H): HA 4.199 4.199 4.298 -0.099 RESID 107 (H): C 177.974 177.974 177.291 0.683 RESID 107 (H): CA 60.144 60.144 59.800 0.344 RESID 107 (H): CB 31.385 31.385 30.099 1.286 RESID 107 (H): H 7.992 7.992 7.691 0.301 RESID 108 (V): N 119.415 119.415 118.229 1.186 RESID 108 (V): HA 3.565 3.565 3.582 -0.017 RESID 108 (V): C 178.357 178.357 177.305 1.052 RESID 108 (V): CA 66.815 66.815 65.532 1.283 RESID 108 (V): CB 31.998 31.998 31.276 0.722 RESID 108 (V): H 8.770 8.770 7.231 1.539 RESID 109 (M): N 115.732 115.732 119.467 -3.735 RESID 109 (M): HA 4.244 4.244 4.062 0.182 RESID 109 (M): C 178.815 178.815 178.464 0.351 RESID 109 (M): CA 58.435 58.435 59.711 -1.276 RESID 109 (M): CB 30.722 30.722 32.287 -1.565 RESID 109 (M): H 8.498 8.498 8.432 0.066 RESID 110 (T): N 114.958 114.958 115.396 -0.438 RESID 110 (T): HA 3.995 3.995 4.106 -0.111 RESID 110 (T): C 178.024 178.024 176.331 1.693 RESID 110 (T): CA 66.750 66.750 66.200 0.550 RESID 110 (T): CB 68.435 68.435 68.526 -0.091 RESID 110 (T): H 7.869 7.869 7.980 -0.111 RESID 111 (N): N 122.242 122.242 118.327 3.915 RESID 111 (N): HA 4.443 4.443 4.536 -0.093 RESID 111 (N): C 176.395 176.395 176.829 -0.434 RESID 111 (N): CA 55.992 55.992 55.339 0.653 RESID 111 (N): CB 38.394 38.394 38.688 -0.293 RESID 111 (N): H 7.798 7.798 7.589 0.209 RESID 112 (L): N 118.707 118.707 118.725 -0.018 RESID 112 (L): HA 4.410 4.410 4.196 0.214 RESID 112 (L): C 176.732 176.732 177.488 -0.756 RESID 112 (L): CA 54.760 54.760 55.990 -1.230 RESID 112 (L): CB 41.340 41.340 42.809 -1.469 RESID 112 (L): H 7.906 7.906 7.747 0.159 RESID 113 (G): N 105.912 105.912 106.559 -0.647 RESID 113 (G): C 174.243 174.243 173.615 0.628 RESID 113 (G): CA 45.913 45.913 44.463 1.450 RESID 113 (G): H 7.646 7.646 7.476 0.170 RESID 114 (E): N 120.382 120.382 120.065 0.317 RESID 114 (E): HA 4.449 4.449 4.577 -0.128 RESID 114 (E): C 174.862 174.862 175.028 -0.166 RESID 114 (E): CA 54.226 54.226 55.695 -1.469 RESID 114 (E): CB 30.091 30.091 32.901 -2.810 RESID 114 (E): H 8.092 8.092 8.061 0.031 RESID 115 (K): N 124.202 124.202 126.380 -2.178 RESID 115 (K): HA 4.340 4.340 4.366 -0.026 RESID 115 (K): C 175.509 175.509 176.054 -0.545 RESID 115 (K): CA 55.801 55.801 56.200 -0.399 RESID 115 (K): CB 31.785 31.785 32.609 -0.825 RESID 115 (K): H 8.540 8.540 8.541 -0.001 RESID 116 (L): N 125.733 125.733 126.308 -0.575 RESID 116 (L): HA 4.819 4.819 4.550 0.269 RESID 116 (L): C 177.972 177.972 176.698 1.274 RESID 116 (L): CA 53.787 53.787 54.587 -0.800 RESID 116 (L): CB 44.938 44.938 44.865 0.073 RESID 116 (L): H 8.127 8.127 8.553 -0.426 RESID 117 (T): N 114.717 114.717 114.899 -0.182 RESID 117 (T): HA 4.460 4.460 4.340 0.120 RESID 117 (T): C 175.475 175.475 175.049 0.426 RESID 117 (T): CA 60.638 60.638 61.154 -0.516 RESID 117 (T): CB 70.812 70.812 69.968 0.844 RESID 117 (T): H 9.298 9.298 8.175 1.123 RESID 118 (D): N 120.800 120.800 119.203 1.597 RESID 118 (D): HA 4.238 4.238 4.473 -0.235 RESID 118 (D): C 178.667 178.667 177.989 0.678 RESID 118 (D): CA 58.058 58.058 56.903 1.155 RESID 118 (D): CB 39.564 39.564 40.951 -1.387 RESID 118 (D): H 8.872 8.872 8.723 0.149 RESID 119 (D): N 118.011 118.011 118.231 -0.220 RESID 119 (D): HA 4.418 4.418 4.542 -0.124 RESID 119 (D): C 178.662 178.662 178.047 0.615 RESID 119 (D): CA 57.108 57.108 56.455 0.653 RESID 119 (D): CB 40.316 40.316 40.979 -0.663 RESID 119 (D): H 8.311 8.311 8.397 -0.086 RESID 120 (E): N 120.926 120.926 120.355 0.571 RESID 120 (E): HA 3.996 3.996 4.281 -0.285 RESID 120 (E): C 179.894 179.894 178.772 1.122 RESID 120 (E): CA 59.272 59.272 58.622 0.650 RESID 120 (E): CB 30.355 30.355 30.020 0.335 RESID 120 (E): H 7.711 7.711 7.758 -0.047 RESID 121 (V): N 120.807 120.807 119.533 1.274 RESID 121 (V): HA 3.597 3.597 3.708 -0.111 RESID 121 (V): C 177.225 177.225 176.603 0.622 RESID 121 (V): CA 66.936 66.936 65.755 1.181 RESID 121 (V): CB 31.327 31.327 31.912 -0.585 RESID 121 (V): H 8.093 8.093 7.768 0.325 RESID 122 (D): N 119.435 119.435 119.835 -0.400 RESID 122 (D): HA 4.326 4.326 4.331 -0.005 RESID 122 (D): C 179.112 179.112 178.457 0.655 RESID 122 (D): CA 57.613 57.613 57.406 0.207 RESID 122 (D): CB 40.525 40.525 40.571 -0.046 RESID 122 (D): H 7.992 7.992 7.759 0.233 RESID 123 (E): N 119.496 119.496 118.664 0.832 RESID 123 (E): HA 4.000 4.000 4.108 -0.108 RESID 123 (E): C 177.979 177.979 179.119 -1.140 RESID 123 (E): CA 59.242 59.242 58.877 0.365 RESID 123 (E): CB 29.471 29.471 29.575 -0.104 RESID 123 (E): H 7.959 7.959 7.723 0.236 RESID 124 (M): N 119.608 119.608 118.586 1.022 RESID 124 (M): HA 4.012 4.012 4.218 -0.206 RESID 124 (M): C 178.784 178.784 178.625 0.159 RESID 124 (M): CA 59.374 59.374 58.760 0.614 RESID 124 (M): CB 33.196 33.196 32.924 0.272 RESID 124 (M): H 7.801 7.801 7.607 0.194 RESID 125 (I): N 117.471 117.471 119.404 -1.933 RESID 125 (I): HA 3.492 3.492 3.743 -0.251 RESID 125 (I): C 177.146 177.146 178.317 -1.171 RESID 125 (I): CA 64.399 64.399 63.651 0.748 RESID 125 (I): CB 36.555 36.555 36.464 0.091 RESID 125 (I): H 7.928 7.928 8.265 -0.337 RESID 126 (R): N 118.017 118.017 118.729 -0.712 RESID 126 (R): HA 3.998 3.998 4.015 -0.017 RESID 126 (R): C 179.310 179.310 178.019 1.291 RESID 126 (R): CA 59.669 59.669 58.962 0.708 RESID 126 (R): CB 30.240 30.240 29.701 0.539 RESID 126 (R): H 8.244 8.244 7.905 0.339 RESID 127 (E): N 115.902 115.902 116.267 -0.365 RESID 127 (E): HA 3.995 3.995 4.187 -0.192 RESID 127 (E): C 177.219 177.219 177.472 -0.253 RESID 127 (E): CA 58.582 58.582 58.103 0.479 RESID 127 (E): CB 29.841 29.841 29.620 0.221 RESID 127 (E): H 7.891 7.891 7.586 0.305 RESID 128 (A): N 118.763 118.763 119.276 -0.513 RESID 128 (A): HA 4.450 4.450 4.344 0.106 RESID 128 (A): C 177.888 177.888 177.277 0.611 RESID 128 (A): CA 51.921 51.921 52.396 -0.475 RESID 128 (A): CB 21.491 21.491 20.345 1.146 RESID 128 (A): H 7.298 7.298 7.222 0.076 RESID 129 (D): N 117.823 117.823 121.042 -3.219 RESID 129 (D): HA 4.455 4.455 4.829 -0.374 RESID 129 (D): C 175.969 175.969 176.693 -0.724 RESID 129 (D): CA 54.259 54.259 54.940 -0.681 RESID 129 (D): CB 40.432 40.432 39.663 0.768 RESID 129 (D): H 7.997 7.997 8.330 -0.333 RESID 130 (I): N 127.724 127.724 123.212 4.512 RESID 130 (I): HA 3.976 3.976 3.912 0.064 RESID 130 (I): C 177.720 177.720 177.176 0.544 RESID 130 (I): CA 62.755 62.755 63.497 -0.742 RESID 130 (I): CB 38.248 38.248 38.263 -0.015 RESID 130 (I): H 8.408 8.408 8.126 0.282 RESID 131 (D): N 116.998 116.998 120.605 -3.607 RESID 131 (D): HA 4.542 4.542 4.577 -0.035 RESID 131 (D): C 178.247 178.247 177.094 1.153 RESID 131 (D): CA 53.739 53.739 55.001 -1.262 RESID 131 (D): CB 39.838 39.838 40.631 -0.793 RESID 131 (D): H 8.224 8.224 8.377 -0.153 RESID 132 (G): N 108.645 108.645 108.861 -0.216 RESID 132 (G): C 175.298 175.298 174.641 0.657 RESID 132 (G): CA 47.360 47.360 45.486 1.874 RESID 132 (G): H 7.585 7.585 8.375 -0.790 RESID 133 (D): N 120.990 120.990 117.164 3.826 RESID 133 (D): HA 4.613 4.613 4.750 -0.137 RESID 133 (D): C 179.110 179.110 177.227 1.883 RESID 133 (D): CA 53.569 53.569 53.956 -0.388 RESID 133 (D): CB 40.360 40.360 42.279 -1.919 RESID 133 (D): H 8.371 8.371 7.853 0.518 RESID 134 (G): N 115.313 115.313 109.273 6.040 RESID 134 (G): C 172.177 172.177 172.885 -0.708 RESID 134 (G): CA 46.050 46.050 45.020 1.030 RESID 134 (G): H 10.474 10.474 8.858 1.616 RESID 135 (H): N 116.095 116.095 117.134 -1.039 RESID 135 (H): HA 5.049 5.049 4.879 0.170 RESID 135 (H): C 174.742 174.742 174.213 0.529 RESID 135 (H): CA 54.109 54.109 55.389 -1.280 RESID 135 (H): CB 34.766 34.766 33.123 1.643 RESID 135 (H): H 8.299 8.299 8.255 0.044 RESID 136 (I): N 124.511 124.511 123.714 0.797 RESID 136 (I): HA 5.168 5.168 4.654 0.514 RESID 136 (I): C 175.993 175.993 175.506 0.487 RESID 136 (I): CA 59.892 59.892 60.551 -0.659 RESID 136 (I): CB 39.390 39.390 39.201 0.189 RESID 136 (I): H 9.286 9.286 8.819 0.467 RESID 137 (N): N 129.252 129.252 124.847 4.405 RESID 137 (N): HA 5.436 5.436 5.114 0.322 RESID 137 (N): C 175.376 175.376 175.949 -0.573 RESID 137 (N): CA 51.057 51.057 51.485 -0.428 RESID 137 (N): CB 37.942 37.942 41.704 -3.762 RESID 137 (N): H 9.478 9.478 9.073 0.405 RESID 138 (Y): N 119.148 119.148 122.263 -3.115 RESID 138 (Y): HA 3.507 3.507 3.751 -0.244 RESID 138 (Y): C 176.123 176.123 177.140 -1.017 RESID 138 (Y): CA 62.760 62.760 60.632 2.128 RESID 138 (Y): CB 37.477 37.477 38.400 -0.923 RESID 138 (Y): H 8.673 8.673 9.053 -0.380 RESID 139 (E): N 118.718 118.718 117.980 0.738 RESID 139 (E): HA 3.662 3.662 3.817 -0.155 RESID 139 (E): C 180.434 180.434 178.848 1.586 RESID 139 (E): CA 60.112 60.112 59.200 0.912 RESID 139 (E): CB 29.048 29.048 29.421 -0.373 RESID 139 (E): H 8.079 8.079 7.932 0.147 RESID 140 (E): N 119.561 119.561 120.254 -0.693 RESID 140 (E): HA 3.994 3.994 4.108 -0.114 RESID 140 (E): C 179.295 179.295 178.662 0.633 RESID 140 (E): CA 58.304 58.304 58.977 -0.673 RESID 140 (E): CB 29.903 29.903 29.751 0.152 RESID 140 (E): H 8.814 8.814 7.416 1.398 RESID 141 (F): N 124.341 124.341 120.798 3.543 RESID 141 (F): HA 3.968 3.968 4.159 -0.191 RESID 141 (F): C 176.525 176.525 176.931 -0.406 RESID 141 (F): CA 61.505 61.505 61.736 -0.231 RESID 141 (F): CB 39.916 39.916 39.400 0.516 RESID 141 (F): H 8.944 8.944 8.682 0.262 RESID 142 (V): N 119.442 119.442 119.565 -0.123 RESID 142 (V): HA 3.096 3.096 3.472 -0.376 RESID 142 (V): C 177.697 177.697 177.825 -0.128 RESID 142 (V): CA 67.281 67.281 66.660 0.621 RESID 142 (V): CB 31.595 31.595 31.362 0.233 RESID 142 (V): H 8.525 8.525 7.485 1.040 RESID 143 (R): N 116.201 116.201 118.033 -1.832 RESID 143 (R): HA 3.910 3.910 3.956 -0.046 RESID 143 (R): C 178.643 178.643 177.921 0.722 RESID 143 (R): CA 58.981 58.981 58.723 0.258 RESID 143 (R): CB 29.859 29.859 29.706 0.153 RESID 143 (R): H 7.318 7.318 7.420 -0.102 RESID 144 (M): N 117.446 117.446 118.752 -1.306 RESID 144 (M): HA 4.108 4.108 3.935 0.173 RESID 144 (M): C 177.259 177.259 177.739 -0.480 RESID 144 (M): CA 57.831 57.831 59.205 -1.374 RESID 144 (M): CB 33.121 33.121 32.460 0.661 RESID 144 (M): H 7.563 7.563 7.645 -0.082 RESID 145 (M): N 116.143 116.143 117.671 -1.528 RESID 145 (M): HA 4.265 4.265 4.061 0.204 RESID 145 (M): C 177.751 177.751 177.821 -0.070 RESID 145 (M): CA 55.510 55.510 58.227 -2.717 RESID 145 (M): CB 31.898 31.898 33.139 -1.241 RESID 145 (M): H 7.684 7.684 7.341 0.343 RESID 146 (V): N 114.592 114.592 112.370 2.222 RESID 146 (V): HA 4.257 4.257 4.263 -0.006 RESID 146 (V): C 176.320 176.320 176.086 0.234 RESID 146 (V): CA 61.800 61.800 61.255 0.545 RESID 146 (V): CB 32.293 32.293 31.099 1.194 RESID 146 (V): H 7.771 7.771 7.762 0.009 RESID 147 (S): N 118.964 118.964 115.902 3.062 RESID 147 (S): HA 4.386 4.386 4.272 0.114 RESID 147 (S): C 173.437 173.437 174.597 -1.160 RESID 147 (S): CA 58.924 58.924 60.470 -1.546 RESID 147 (S): CB 63.615 63.615 64.101 -0.486 RESID 147 (S): H 7.725 7.725 7.740 -0.015 N HA C CA CB H RESID 78 (E): 2.517 -0.124 0.507 -0.506 -1.265 -0.053 RESID 79 (Q): 2.349 -0.294 -1.460 -1.452 0.447 0.271 RESID 80 (D): 0.741 0.170 -1.749 -2.253 0.848 -0.461 RESID 81 (S): 3.700 -0.062 0.715 -0.103 0.993 0.249 RESID 82 (E): 2.134 -0.182 -0.796 0.169 -1.275 0.867 RESID 83 (E): 1.027 -0.192 0.281 0.643 -0.067 0.569 RESID 84 (E): -1.360 -0.035 0.623 0.343 -0.108 0.415 RESID 85 (L): 2.012 0.039 -0.088 0.503 -0.105 -0.076 RESID 86 (I): 1.685 0.282 0.859 0.037 0.241 0.550 RESID 87 (E): -0.812 -0.089 1.019 -0.140 -0.109 -0.434 RESID 88 (A): -1.059 -0.426 -0.747 0.661 -0.961 0.750 RESID 89 (F): -0.782 -0.843 -0.539 0.475 0.232 0.089 RESID 90 (K): -2.863 -0.151 0.119 -0.276 0.954 0.126 RESID 91 (V): 1.243 -0.421 -1.309 0.100 -0.952 -0.007 RESID 92 (F): -1.968 -0.055 -0.896 -0.039 1.558 -1.162 RESID 93 (D): -3.510 0.090 1.837 -3.361 -1.606 -0.174 RESID 94 (R): -0.295 -0.204 0.588 1.250 0.270 -0.535 RESID 95 (D): -2.310 -0.013 0.773 -0.876 -0.945 0.422 RESID 96 (G): 0.624 ----- -0.537 1.202 ----- -0.347 RESID 97 (N): 0.235 0.001 -0.657 -0.482 -1.329 -0.746 RESID 98 (G): 5.252 ----- 0.097 0.137 ----- 2.914 RESID 99 (L): 0.679 -0.268 0.728 -2.247 -0.799 -0.739 RESID 100 (I): 6.308 0.212 0.645 1.133 -0.834 1.037 RESID 101 (S): 1.245 0.141 -0.385 -1.658 2.301 0.607 RESID 102 (A): -0.415 -0.122 0.496 0.109 -0.218 0.317 RESID 103 (A): -0.247 0.042 2.171 0.439 -0.020 -0.261 RESID 104 (E): 1.496 -0.123 -0.779 1.009 -0.896 0.290 RESID 105 (L): -1.642 -0.134 0.330 0.312 -0.064 0.282 RESID 106 (R): -1.402 -0.148 0.481 0.710 1.600 0.339 RESID 107 (H): 0.765 -0.099 0.683 0.344 1.286 0.301 RESID 108 (V): 1.186 -0.017 1.052 1.283 0.722 1.539 RESID 109 (M): -3.735 0.182 0.351 -1.276 -1.565 0.066 RESID 110 (T): -0.438 -0.111 1.693 0.550 -0.091 -0.111 RESID 111 (N): 3.915 -0.093 -0.434 0.653 -0.293 0.209 RESID 112 (L): -0.018 0.214 -0.756 -1.230 -1.469 0.159 RESID 113 (G): -0.647 ----- 0.628 1.450 ----- 0.170 RESID 114 (E): 0.317 -0.128 -0.166 -1.469 -2.810 0.031 RESID 115 (K): -2.178 -0.026 -0.545 -0.399 -0.825 -0.001 RESID 116 (L): -0.575 0.269 1.274 -0.800 0.073 -0.426 RESID 117 (T): -0.182 0.120 0.426 -0.516 0.844 1.123 RESID 118 (D): 1.597 -0.235 0.678 1.155 -1.387 0.149 RESID 119 (D): -0.220 -0.124 0.615 0.653 -0.663 -0.086 RESID 120 (E): 0.571 -0.285 1.122 0.650 0.335 -0.047 RESID 121 (V): 1.274 -0.111 0.622 1.181 -0.585 0.325 RESID 122 (D): -0.400 -0.005 0.655 0.207 -0.046 0.233 RESID 123 (E): 0.832 -0.108 -1.140 0.365 -0.104 0.236 RESID 124 (M): 1.022 -0.206 0.159 0.614 0.272 0.194 RESID 125 (I): -1.933 -0.251 -1.171 0.748 0.091 -0.337 RESID 126 (R): -0.712 -0.017 1.291 0.708 0.539 0.339 RESID 127 (E): -0.365 -0.192 -0.253 0.479 0.221 0.305 RESID 128 (A): -0.513 0.106 0.611 -0.475 1.146 0.076 RESID 129 (D): -3.219 -0.374 -0.724 -0.681 0.768 -0.333 RESID 130 (I): 4.512 0.064 0.544 -0.742 -0.015 0.282 RESID 131 (D): -3.607 -0.035 1.153 -1.262 -0.793 -0.153 RESID 132 (G): -0.216 ----- 0.657 1.874 ----- -0.790 RESID 133 (D): 3.826 -0.137 1.883 -0.388 -1.919 0.518 RESID 134 (G): 6.040 ----- -0.708 1.030 ----- 1.616 RESID 135 (H): -1.039 0.170 0.529 -1.280 1.643 0.044 RESID 136 (I): 0.797 0.514 0.487 -0.659 0.189 0.467 RESID 137 (N): 4.405 0.322 -0.573 -0.428 -3.762 0.405 RESID 138 (Y): -3.115 -0.244 -1.017 2.128 -0.923 -0.380 RESID 139 (E): 0.738 -0.155 1.586 0.912 -0.373 0.147 RESID 140 (E): -0.693 -0.114 0.633 -0.673 0.152 1.398 RESID 141 (F): 3.543 -0.191 -0.406 -0.231 0.516 0.262 RESID 142 (V): -0.123 -0.376 -0.128 0.621 0.233 1.040 RESID 143 (R): -1.832 -0.046 0.722 0.258 0.153 -0.102 RESID 144 (M): -1.306 0.173 -0.480 -1.374 0.661 -0.082 RESID 145 (M): -1.528 0.204 -0.070 -2.717 -1.241 0.343 RESID 146 (V): 2.222 -0.006 0.234 0.545 1.194 0.009 RESID 147 (S): 3.062 0.114 -1.160 -1.546 -0.486 -0.015 DATA CS_STAT_INFO N RMS: 2.269 ppm Count: 70 Average Difference: -0.380 +/- 2.253 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 76 Average Difference: 0.029 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.880 ppm Count: 71 Average Difference: -0.198 +/- 0.863 ppm DATA CS_STAT_INFO CA RMS: 1.061 ppm Count: 71 Average Difference: 0.061 +/- 1.067 ppm DATA CS_STAT_INFO CB RMS: 1.058 ppm Count: 66 Average Difference: 0.169 +/- 1.052 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 70 Average Difference: -0.203 +/- 0.607 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 77 (K): HA 4.355 4.355 4.574 -0.219 RESID 77 (K): C 176.202 176.202 175.300 0.902 RESID 77 (K): CA 56.379 56.379 56.092 0.288 RESID 77 (K): CB 32.944 32.944 33.697 -0.753 RESID 78 (E): N 123.146 123.146 118.831 4.315 RESID 78 (E): HA 4.234 4.234 4.380 -0.146 RESID 78 (E): C 176.521 176.521 178.009 -1.488 RESID 78 (E): CA 57.084 57.084 57.557 -0.473 RESID 78 (E): CB 29.974 29.974 30.628 -0.654 RESID 78 (E): H 8.747 8.747 8.662 0.085 RESID 79 (Q): N 120.488 120.488 118.995 1.493 RESID 79 (Q): HA 4.336 4.336 4.231 0.105 RESID 79 (Q): C 175.676 175.676 177.116 -1.440 RESID 79 (Q): CA 56.033 56.033 58.257 -2.224 RESID 79 (Q): CB 29.556 29.556 28.657 0.899 RESID 79 (Q): H 8.432 8.432 8.232 0.200 RESID 80 (D): N 121.743 121.743 119.409 2.334 RESID 80 (D): HA 4.654 4.654 4.643 0.011 RESID 80 (D): C 176.282 176.282 177.112 -0.830 RESID 80 (D): CA 54.536 54.536 55.518 -0.982 RESID 80 (D): CB 41.280 41.280 40.339 0.941 RESID 80 (D): H 8.406 8.406 8.564 -0.158 RESID 81 (S): N 116.240 116.240 114.564 1.676 RESID 81 (S): HA 4.501 4.501 4.442 0.059 RESID 81 (S): C 175.181 175.181 175.563 -0.382 RESID 81 (S): CA 58.553 58.553 57.795 0.758 RESID 81 (S): CB 64.017 64.017 62.578 1.438 RESID 81 (S): H 8.381 8.381 7.537 0.844 RESID 82 (E): N 123.005 123.005 122.150 0.855 RESID 82 (E): HA 4.224 4.224 3.966 0.258 RESID 82 (E): C 177.429 177.429 178.152 -0.723 RESID 82 (E): CA 58.624 58.624 59.700 -1.076 RESID 82 (E): CB 29.652 29.652 29.463 0.189 RESID 82 (E): H 8.635 8.635 7.964 0.671 RESID 83 (E): N 118.813 118.813 116.740 2.073 RESID 83 (E): HA 4.065 4.065 4.209 -0.144 RESID 83 (E): C 178.511 178.511 178.139 0.372 RESID 83 (E): CA 59.436 59.436 58.599 0.837 RESID 83 (E): CB 29.487 29.487 29.633 -0.146 RESID 83 (E): H 8.436 8.436 8.290 0.146 RESID 84 (E): N 118.916 118.916 118.936 -0.020 RESID 84 (E): HA 4.228 4.228 4.335 -0.107 RESID 84 (E): C 178.869 178.869 179.329 -0.460 RESID 84 (E): CA 59.003 59.003 58.548 0.455 RESID 84 (E): CB 29.997 29.997 30.465 -0.468 RESID 84 (E): H 8.132 8.132 8.131 0.001 RESID 85 (L): N 121.056 121.056 121.023 0.033 RESID 85 (L): HA 4.325 4.325 4.183 0.142 RESID 85 (L): C 178.906 178.906 178.934 -0.028 RESID 85 (L): CA 57.921 57.921 58.080 -0.159 RESID 85 (L): CB 41.983 41.983 41.669 0.314 RESID 85 (L): H 8.027 8.027 8.915 -0.888 RESID 86 (I): N 121.050 121.050 119.202 1.848 RESID 86 (I): HA 3.825 3.825 3.967 -0.142 RESID 86 (I): C 178.159 178.159 177.458 0.701 RESID 86 (I): CA 64.848 64.848 64.526 0.322 RESID 86 (I): CB 38.148 38.148 38.044 0.104 RESID 86 (I): H 8.230 8.230 7.748 0.482 RESID 87 (E): N 118.341 118.341 119.729 -1.388 RESID 87 (E): HA 4.012 4.012 4.085 -0.073 RESID 87 (E): C 179.183 179.183 178.444 0.739 RESID 87 (E): CA 59.078 59.078 59.461 -0.383 RESID 87 (E): CB 29.369 29.369 29.516 -0.147 RESID 87 (E): H 7.718 7.718 8.201 -0.483 RESID 88 (A): N 121.292 121.292 122.163 -0.871 RESID 88 (A): HA 3.880 3.880 4.154 -0.274 RESID 88 (A): C 178.594 178.594 179.549 -0.955 RESID 88 (A): CA 55.200 55.200 54.885 0.315 RESID 88 (A): CB 17.291 17.291 18.353 -1.062 RESID 88 (A): H 8.038 8.038 7.550 0.488 RESID 89 (F): N 118.869 118.869 118.634 0.235 RESID 89 (F): HA 2.974 2.974 3.954 -0.980 RESID 89 (F): C 176.920 176.920 177.132 -0.212 RESID 89 (F): CA 62.274 62.274 61.607 0.667 RESID 89 (F): CB 39.238 39.238 39.399 -0.161 RESID 89 (F): H 8.442 8.442 7.835 0.607 RESID 90 (K): N 114.673 114.673 117.479 -2.806 RESID 90 (K): HA 3.826 3.826 4.011 -0.185 RESID 90 (K): C 178.143 178.143 178.007 0.136 RESID 90 (K): CA 58.993 58.993 59.355 -0.362 RESID 90 (K): CB 32.835 32.835 32.488 0.347 RESID 90 (K): H 7.651 7.651 7.570 0.081 RESID 91 (V): N 118.655 118.655 117.214 1.441 RESID 91 (V): HA 3.289 3.289 3.720 -0.431 RESID 91 (V): C 176.506 176.506 177.166 -0.660 RESID 91 (V): CA 65.581 65.581 65.208 0.373 RESID 91 (V): CB 30.954 30.954 31.733 -0.779 RESID 91 (V): H 7.289 7.289 7.332 -0.043 RESID 92 (F): N 115.100 115.100 116.269 -1.169 RESID 92 (F): HA 4.131 4.131 4.244 -0.113 RESID 92 (F): C 175.735 175.735 175.777 -0.042 RESID 92 (F): CA 60.560 60.560 60.018 0.542 RESID 92 (F): CB 40.660 40.660 39.463 1.197 RESID 92 (F): H 6.788 6.788 7.294 -0.506 RESID 93 (D): N 115.789 115.789 119.758 -3.969 RESID 93 (D): HA 4.508 4.508 4.770 -0.262 RESID 93 (D): C 177.583 177.583 176.464 1.119 RESID 93 (D): CA 51.872 51.872 54.059 -2.187 RESID 93 (D): CB 38.448 38.448 40.137 -1.689 RESID 93 (D): H 7.720 7.720 7.647 0.073 RESID 94 (R): N 124.129 124.129 124.056 0.073 RESID 94 (R): HA 3.817 3.817 4.058 -0.241 RESID 94 (R): C 178.022 178.022 177.850 0.172 RESID 94 (R): CA 59.454 59.454 58.389 1.065 RESID 94 (R): CB 30.867 30.867 30.448 0.419 RESID 94 (R): H 7.511 7.511 8.137 -0.626 RESID 95 (D): N 113.762 113.762 117.481 -3.719 RESID 95 (D): HA 4.531 4.531 4.524 0.007 RESID 95 (D): C 177.952 177.952 177.011 0.941 RESID 95 (D): CA 53.019 53.019 55.478 -2.459 RESID 95 (D): CB 39.675 39.675 40.965 -1.290 RESID 95 (D): H 8.278 8.278 7.940 0.338 RESID 96 (G): N 108.646 108.646 107.350 1.296 RESID 96 (G): C 175.040 175.040 175.053 -0.013 RESID 96 (G): CA 47.097 47.097 46.110 0.987 RESID 96 (G): H 7.745 7.745 8.448 -0.703 RESID 97 (N): N 119.389 119.389 118.309 1.080 RESID 97 (N): HA 4.611 4.611 4.754 -0.143 RESID 97 (N): C 176.101 176.101 176.532 -0.431 RESID 97 (N): CA 52.563 52.563 53.084 -0.521 RESID 97 (N): CB 37.775 37.775 39.605 -1.830 RESID 97 (N): H 8.202 8.202 8.040 0.162 RESID 98 (G): N 113.536 113.536 109.272 4.264 RESID 98 (G): C 172.995 172.995 172.632 0.363 RESID 98 (G): CA 45.281 45.281 44.965 0.316 RESID 98 (G): H 10.849 10.849 8.243 2.606 RESID 99 (L): N 119.091 119.091 119.320 -0.229 RESID 99 (L): HA 4.885 4.885 4.973 -0.088 RESID 99 (L): C 175.779 175.779 174.932 0.847 RESID 99 (L): CA 52.679 52.679 54.178 -1.499 RESID 99 (L): CB 46.301 46.301 45.815 0.486 RESID 99 (L): H 7.491 7.491 7.692 -0.201 RESID 100 (I): N 128.255 128.255 123.283 4.972 RESID 100 (I): HA 4.708 4.708 4.575 0.133 RESID 100 (I): C 175.828 175.828 175.409 0.419 RESID 100 (I): CA 61.451 61.451 60.584 0.867 RESID 100 (I): CB 38.773 38.773 39.836 -1.062 RESID 100 (I): H 9.961 9.961 8.589 1.372 RESID 101 (S): N 124.506 124.506 121.927 2.579 RESID 101 (S): HA 4.783 4.783 4.534 0.249 RESID 101 (S): C 174.834 174.834 175.466 -0.632 RESID 101 (S): CA 55.506 55.506 55.880 -0.374 RESID 101 (S): CB 67.093 67.093 64.552 2.541 RESID 101 (S): H 9.270 9.270 8.477 0.793 RESID 102 (A): N 123.242 123.242 123.492 -0.250 RESID 102 (A): HA 3.872 3.872 4.160 -0.288 RESID 102 (A): C 179.294 179.294 179.304 -0.010 RESID 102 (A): CA 55.722 55.722 54.956 0.766 RESID 102 (A): CB 17.942 17.942 18.034 -0.092 RESID 102 (A): H 9.219 9.219 8.514 0.705 RESID 103 (A): N 118.440 118.440 121.440 -3.000 RESID 103 (A): HA 4.065 4.065 4.129 -0.064 RESID 103 (A): C 181.791 181.791 179.835 1.956 RESID 103 (A): CA 55.100 55.100 54.688 0.412 RESID 103 (A): CB 18.303 18.303 18.175 0.128 RESID 103 (A): H 8.206 8.206 8.269 -0.063 RESID 104 (E): N 120.314 120.314 119.587 0.727 RESID 104 (E): HA 4.022 4.022 4.005 0.017 RESID 104 (E): C 178.034 178.034 178.831 -0.797 RESID 104 (E): CA 59.680 59.680 59.314 0.366 RESID 104 (E): CB 28.956 28.956 29.200 -0.244 RESID 104 (E): H 7.905 7.905 7.987 -0.082 RESID 105 (L): N 119.500 119.500 120.909 -1.409 RESID 105 (L): HA 4.109 4.109 4.153 -0.044 RESID 105 (L): C 178.607 178.607 178.629 -0.022 RESID 105 (L): CA 58.633 58.633 58.207 0.426 RESID 105 (L): CB 42.242 42.242 42.014 0.228 RESID 105 (L): H 8.586 8.586 7.811 0.775 RESID 106 (R): N 116.602 116.602 118.498 -1.896 RESID 106 (R): HA 3.831 3.831 3.938 -0.107 RESID 106 (R): C 178.932 178.932 178.823 0.109 RESID 106 (R): CA 60.018 60.018 59.447 0.571 RESID 106 (R): CB 30.671 30.671 29.896 0.775 RESID 106 (R): H 8.690 8.690 7.877 0.813 RESID 107 (H): N 119.516 119.516 118.569 0.947 RESID 107 (H): HA 4.199 4.199 4.373 -0.174 RESID 107 (H): C 177.974 177.974 177.903 0.071 RESID 107 (H): CA 60.144 60.144 60.174 -0.030 RESID 107 (H): CB 31.385 31.385 30.077 1.308 RESID 107 (H): H 7.992 7.992 7.915 0.077 RESID 108 (V): N 119.415 119.415 120.143 -0.728 RESID 108 (V): HA 3.565 3.565 3.575 -0.010 RESID 108 (V): C 178.357 178.357 177.604 0.753 RESID 108 (V): CA 66.815 66.815 66.984 -0.169 RESID 108 (V): CB 31.998 31.998 31.578 0.420 RESID 108 (V): H 8.770 8.770 8.517 0.253 RESID 109 (M): N 115.732 115.732 118.954 -3.222 RESID 109 (M): HA 4.244 4.244 4.282 -0.038 RESID 109 (M): C 178.815 178.815 178.440 0.375 RESID 109 (M): CA 58.435 58.435 58.103 0.332 RESID 109 (M): CB 30.722 30.722 31.437 -0.715 RESID 109 (M): H 8.498 8.498 8.875 -0.377 RESID 110 (T): N 114.958 114.958 115.781 -0.823 RESID 110 (T): HA 3.995 3.995 4.367 -0.372 RESID 110 (T): C 178.024 178.024 176.867 1.157 RESID 110 (T): CA 66.750 66.750 65.683 1.067 RESID 110 (T): CB 68.435 68.435 68.132 0.303 RESID 110 (T): H 7.869 7.869 7.617 0.252 RESID 111 (N): N 122.242 122.242 119.402 2.840 RESID 111 (N): HA 4.443 4.443 4.512 -0.069 RESID 111 (N): C 176.395 176.395 177.167 -0.772 RESID 111 (N): CA 55.992 55.992 55.473 0.519 RESID 111 (N): CB 38.394 38.394 38.764 -0.370 RESID 111 (N): H 7.798 7.798 7.574 0.224 RESID 112 (L): N 118.707 118.707 118.286 0.421 RESID 112 (L): HA 4.410 4.410 4.169 0.241 RESID 112 (L): C 176.732 176.732 177.663 -0.931 RESID 112 (L): CA 54.760 54.760 55.978 -1.218 RESID 112 (L): CB 41.340 41.340 42.312 -0.972 RESID 112 (L): H 7.906 7.906 8.292 -0.386 RESID 113 (G): N 105.912 105.912 104.708 1.204 RESID 113 (G): C 174.243 174.243 173.730 0.513 RESID 113 (G): CA 45.913 45.913 44.572 1.341 RESID 113 (G): H 7.646 7.646 7.411 0.235 RESID 114 (E): N 120.382 120.382 119.504 0.878 RESID 114 (E): HA 4.449 4.449 4.714 -0.265 RESID 114 (E): C 174.862 174.862 174.263 0.599 RESID 114 (E): CA 54.226 54.226 55.043 -0.817 RESID 114 (E): CB 30.091 30.091 33.982 -3.891 RESID 114 (E): H 8.092 8.092 8.421 -0.329 RESID 115 (K): N 124.202 124.202 121.932 2.270 RESID 115 (K): HA 4.340 4.340 4.560 -0.220 RESID 115 (K): C 175.509 175.509 175.267 0.242 RESID 115 (K): CA 55.801 55.801 56.182 -0.381 RESID 115 (K): CB 31.785 31.785 33.592 -1.806 RESID 115 (K): H 8.540 8.540 8.462 0.078 RESID 116 (L): N 125.733 125.733 123.802 1.931 RESID 116 (L): HA 4.819 4.819 4.699 0.120 RESID 116 (L): C 177.972 177.972 176.286 1.686 RESID 116 (L): CA 53.787 53.787 53.785 0.002 RESID 116 (L): CB 44.938 44.938 46.029 -1.091 RESID 116 (L): H 8.127 8.127 8.305 -0.178 RESID 117 (T): N 114.717 114.717 112.035 2.682 RESID 117 (T): HA 4.460 4.460 4.322 0.138 RESID 117 (T): C 175.475 175.475 175.353 0.122 RESID 117 (T): CA 60.638 60.638 61.116 -0.478 RESID 117 (T): CB 70.812 70.812 70.276 0.536 RESID 117 (T): H 9.298 9.298 8.156 1.141 RESID 118 (D): N 120.800 120.800 120.536 0.264 RESID 118 (D): HA 4.238 4.238 4.313 -0.075 RESID 118 (D): C 178.667 178.667 177.710 0.957 RESID 118 (D): CA 58.058 58.058 57.684 0.374 RESID 118 (D): CB 39.564 39.564 40.498 -0.934 RESID 118 (D): H 8.872 8.872 8.759 0.113 RESID 119 (D): N 118.011 118.011 116.176 1.835 RESID 119 (D): HA 4.418 4.418 4.415 0.003 RESID 119 (D): C 178.662 178.662 178.346 0.316 RESID 119 (D): CA 57.108 57.108 56.946 0.162 RESID 119 (D): CB 40.316 40.316 39.973 0.343 RESID 119 (D): H 8.311 8.311 8.586 -0.275 RESID 120 (E): N 120.926 120.926 120.672 0.254 RESID 120 (E): HA 3.996 3.996 4.121 -0.125 RESID 120 (E): C 179.894 179.894 179.051 0.843 RESID 120 (E): CA 59.272 59.272 59.267 0.005 RESID 120 (E): CB 30.355 30.355 29.623 0.732 RESID 120 (E): H 7.711 7.711 7.625 0.086 RESID 121 (V): N 120.807 120.807 119.597 1.210 RESID 121 (V): HA 3.597 3.597 3.715 -0.118 RESID 121 (V): C 177.225 177.225 177.956 -0.731 RESID 121 (V): CA 66.936 66.936 66.972 -0.036 RESID 121 (V): CB 31.327 31.327 31.187 0.140 RESID 121 (V): H 8.093 8.093 7.880 0.213 RESID 122 (D): N 119.435 119.435 119.461 -0.026 RESID 122 (D): HA 4.326 4.326 4.355 -0.029 RESID 122 (D): C 179.112 179.112 178.732 0.380 RESID 122 (D): CA 57.613 57.613 57.988 -0.375 RESID 122 (D): CB 40.525 40.525 40.462 0.063 RESID 122 (D): H 7.992 7.992 7.756 0.236 RESID 123 (E): N 119.496 119.496 119.790 -0.294 RESID 123 (E): HA 4.000 4.000 4.212 -0.212 RESID 123 (E): C 177.979 177.979 178.694 -0.715 RESID 123 (E): CA 59.242 59.242 58.694 0.548 RESID 123 (E): CB 29.471 29.471 29.900 -0.429 RESID 123 (E): H 7.959 7.959 7.710 0.249 RESID 124 (M): N 119.608 119.608 119.864 -0.256 RESID 124 (M): HA 4.012 4.012 4.130 -0.118 RESID 124 (M): C 178.784 178.784 178.805 -0.021 RESID 124 (M): CA 59.374 59.374 59.345 0.029 RESID 124 (M): CB 33.196 33.196 32.850 0.346 RESID 124 (M): H 7.801 7.801 8.012 -0.211 RESID 125 (I): N 117.471 117.471 118.182 -0.711 RESID 125 (I): HA 3.492 3.492 3.645 -0.153 RESID 125 (I): C 177.146 177.146 177.630 -0.484 RESID 125 (I): CA 64.399 64.399 65.123 -0.724 RESID 125 (I): CB 36.555 36.555 37.507 -0.952 RESID 125 (I): H 7.928 7.928 8.058 -0.130 RESID 126 (R): N 118.017 118.017 118.511 -0.494 RESID 126 (R): HA 3.998 3.998 4.000 -0.002 RESID 126 (R): C 179.310 179.310 177.847 1.463 RESID 126 (R): CA 59.669 59.669 58.967 0.702 RESID 126 (R): CB 30.240 30.240 29.595 0.645 RESID 126 (R): H 8.244 8.244 7.590 0.654 RESID 127 (E): N 115.902 115.902 116.965 -1.063 RESID 127 (E): HA 3.995 3.995 4.225 -0.230 RESID 127 (E): C 177.219 177.219 177.375 -0.156 RESID 127 (E): CA 58.582 58.582 58.080 0.502 RESID 127 (E): CB 29.841 29.841 30.137 -0.296 RESID 127 (E): H 7.891 7.891 7.514 0.377 RESID 128 (A): N 118.763 118.763 120.266 -1.503 RESID 128 (A): HA 4.450 4.450 4.306 0.144 RESID 128 (A): C 177.888 177.888 177.351 0.537 RESID 128 (A): CA 51.921 51.921 52.845 -0.924 RESID 128 (A): CB 21.491 21.491 20.068 1.423 RESID 128 (A): H 7.298 7.298 7.125 0.173 RESID 129 (D): N 117.823 117.823 120.213 -2.390 RESID 129 (D): HA 4.455 4.455 4.871 -0.416 RESID 129 (D): C 175.969 175.969 176.677 -0.708 RESID 129 (D): CA 54.259 54.259 55.218 -0.959 RESID 129 (D): CB 40.432 40.432 40.370 0.062 RESID 129 (D): H 7.997 7.997 8.463 -0.466 RESID 130 (I): N 127.724 127.724 124.312 3.412 RESID 130 (I): HA 3.976 3.976 4.012 -0.036 RESID 130 (I): C 177.720 177.720 177.047 0.673 RESID 130 (I): CA 62.755 62.755 63.065 -0.310 RESID 130 (I): CB 38.248 38.248 38.438 -0.190 RESID 130 (I): H 8.408 8.408 8.194 0.214 RESID 131 (D): N 116.998 116.998 121.140 -4.142 RESID 131 (D): HA 4.542 4.542 4.587 -0.045 RESID 131 (D): C 178.247 178.247 177.395 0.852 RESID 131 (D): CA 53.739 53.739 54.890 -1.151 RESID 131 (D): CB 39.838 39.838 40.734 -0.896 RESID 131 (D): H 8.224 8.224 8.418 -0.194 RESID 132 (G): N 108.645 108.645 108.379 0.266 RESID 132 (G): C 175.298 175.298 174.783 0.515 RESID 132 (G): CA 47.360 47.360 45.631 1.729 RESID 132 (G): H 7.585 7.585 8.417 -0.832 RESID 133 (D): N 120.990 120.990 120.490 0.500 RESID 133 (D): HA 4.613 4.613 4.700 -0.087 RESID 133 (D): C 179.110 179.110 177.570 1.540 RESID 133 (D): CA 53.569 53.569 54.316 -0.747 RESID 133 (D): CB 40.360 40.360 41.461 -1.101 RESID 133 (D): H 8.371 8.371 8.074 0.297 RESID 134 (G): N 115.313 115.313 107.633 7.680 RESID 134 (G): C 172.177 172.177 173.768 -1.591 RESID 134 (G): CA 46.050 46.050 45.278 0.772 RESID 134 (G): H 10.474 10.474 8.937 1.537 RESID 135 (H): N 116.095 116.095 119.921 -3.826 RESID 135 (H): HA 5.049 5.049 5.173 -0.124 RESID 135 (H): C 174.742 174.742 175.212 -0.470 RESID 135 (H): CA 54.109 54.109 54.801 -0.692 RESID 135 (H): CB 34.766 34.766 31.540 3.226 RESID 135 (H): H 8.299 8.299 8.014 0.285 RESID 136 (I): N 124.511 124.511 123.361 1.150 RESID 136 (I): HA 5.168 5.168 4.473 0.695 RESID 136 (I): C 175.993 175.993 175.838 0.155 RESID 136 (I): CA 59.892 59.892 61.497 -1.605 RESID 136 (I): CB 39.390 39.390 38.475 0.915 RESID 136 (I): H 9.286 9.286 8.883 0.403 RESID 137 (N): N 129.252 129.252 123.997 5.255 RESID 137 (N): HA 5.436 5.436 5.206 0.230 RESID 137 (N): C 175.376 175.376 176.235 -0.859 RESID 137 (N): CA 51.057 51.057 51.707 -0.650 RESID 137 (N): CB 37.942 37.942 41.662 -3.720 RESID 137 (N): H 9.478 9.478 7.964 1.514 RESID 138 (Y): N 119.148 119.148 122.369 -3.221 RESID 138 (Y): HA 3.507 3.507 3.451 0.056 RESID 138 (Y): C 176.123 176.123 177.084 -0.961 RESID 138 (Y): CA 62.760 62.760 61.537 1.223 RESID 138 (Y): CB 37.477 37.477 38.423 -0.946 RESID 138 (Y): H 8.673 8.673 8.989 -0.316 RESID 139 (E): N 118.718 118.718 118.588 0.130 RESID 139 (E): HA 3.662 3.662 3.674 -0.012 RESID 139 (E): C 180.434 180.434 178.631 1.803 RESID 139 (E): CA 60.112 60.112 59.338 0.774 RESID 139 (E): CB 29.048 29.048 28.483 0.565 RESID 139 (E): H 8.079 8.079 8.185 -0.106 RESID 140 (E): N 119.561 119.561 120.814 -1.253 RESID 140 (E): HA 3.994 3.994 4.007 -0.013 RESID 140 (E): C 179.295 179.295 178.644 0.651 RESID 140 (E): CA 58.304 58.304 59.053 -0.749 RESID 140 (E): CB 29.903 29.903 29.347 0.556 RESID 140 (E): H 8.814 8.814 8.138 0.676 RESID 141 (F): N 124.341 124.341 119.352 4.989 RESID 141 (F): HA 3.968 3.968 4.264 -0.296 RESID 141 (F): C 176.525 176.525 176.690 -0.165 RESID 141 (F): CA 61.505 61.505 61.229 0.276 RESID 141 (F): CB 39.916 39.916 39.136 0.780 RESID 141 (F): H 8.944 8.944 8.124 0.820 RESID 142 (V): N 119.442 119.442 118.136 1.306 RESID 142 (V): HA 3.096 3.096 3.527 -0.431 RESID 142 (V): C 177.697 177.697 177.796 -0.099 RESID 142 (V): CA 67.281 67.281 65.460 1.821 RESID 142 (V): CB 31.595 31.595 31.034 0.561 RESID 142 (V): H 8.525 8.525 7.219 1.306 RESID 143 (R): N 116.201 116.201 118.932 -2.731 RESID 143 (R): HA 3.910 3.910 3.974 -0.064 RESID 143 (R): C 178.643 178.643 178.265 0.378 RESID 143 (R): CA 58.981 58.981 57.835 1.146 RESID 143 (R): CB 29.859 29.859 29.358 0.501 RESID 143 (R): H 7.318 7.318 7.449 -0.131 RESID 144 (M): N 117.446 117.446 119.092 -1.646 RESID 144 (M): HA 4.108 4.108 4.042 0.066 RESID 144 (M): C 177.259 177.259 178.844 -1.585 RESID 144 (M): CA 57.831 57.831 59.100 -1.269 RESID 144 (M): CB 33.121 33.121 32.392 0.729 RESID 144 (M): H 7.563 7.563 7.596 -0.033 RESID 145 (M): N 116.143 116.143 118.771 -2.628 RESID 145 (M): HA 4.265 4.265 4.102 0.163 RESID 145 (M): C 177.751 177.751 177.523 0.228 RESID 145 (M): CA 55.510 55.510 58.204 -2.694 RESID 145 (M): CB 31.898 31.898 32.987 -1.089 RESID 145 (M): H 7.684 7.684 7.418 0.266 RESID 146 (V): N 114.592 114.592 116.095 -1.503 RESID 146 (V): HA 4.257 4.257 4.195 0.062 RESID 146 (V): C 176.320 176.320 175.663 0.657 RESID 146 (V): CA 61.800 61.800 61.616 0.184 RESID 146 (V): CB 32.293 32.293 30.398 1.895 RESID 146 (V): H 7.771 7.771 7.590 0.181 RESID 147 (S): N 118.964 118.964 115.732 3.232 RESID 147 (S): HA 4.386 4.386 4.309 0.077 RESID 147 (S): C 173.437 173.437 174.398 -0.961 RESID 147 (S): CA 58.924 58.924 58.423 0.501 RESID 147 (S): CB 63.615 63.615 64.445 -0.831 RESID 147 (S): H 7.725 7.725 7.405 0.320 N HA C CA CB H RESID 78 (E): 4.315 -0.146 -1.488 -0.473 -0.654 0.085 RESID 79 (Q): 1.493 0.105 -1.440 -2.224 0.899 0.200 RESID 80 (D): 2.334 0.011 -0.830 -0.982 0.941 -0.158 RESID 81 (S): 1.676 0.059 -0.382 0.758 1.438 0.844 RESID 82 (E): 0.855 0.258 -0.723 -1.076 0.189 0.671 RESID 83 (E): 2.073 -0.144 0.372 0.837 -0.146 0.146 RESID 84 (E): -0.020 -0.107 -0.460 0.455 -0.468 0.001 RESID 85 (L): 0.033 0.142 -0.028 -0.159 0.314 -0.888 RESID 86 (I): 1.848 -0.142 0.701 0.322 0.104 0.482 RESID 87 (E): -1.388 -0.073 0.739 -0.383 -0.147 -0.483 RESID 88 (A): -0.871 -0.274 -0.955 0.315 -1.062 0.488 RESID 89 (F): 0.235 -0.980 -0.212 0.667 -0.161 0.607 RESID 90 (K): -2.806 -0.185 0.136 -0.362 0.347 0.081 RESID 91 (V): 1.441 -0.431 -0.660 0.373 -0.779 -0.043 RESID 92 (F): -1.169 -0.113 -0.042 0.542 1.197 -0.506 RESID 93 (D): -3.969 -0.262 1.119 -2.187 -1.689 0.073 RESID 94 (R): 0.073 -0.241 0.172 1.065 0.419 -0.626 RESID 95 (D): -3.719 0.007 0.941 -2.459 -1.290 0.338 RESID 96 (G): 1.296 ----- -0.013 0.987 ----- -0.703 RESID 97 (N): 1.080 -0.143 -0.431 -0.521 -1.830 0.162 RESID 98 (G): 4.264 ----- 0.363 0.316 ----- 2.606 RESID 99 (L): -0.229 -0.088 0.847 -1.499 0.486 -0.201 RESID 100 (I): 4.972 0.133 0.419 0.867 -1.062 1.372 RESID 101 (S): 2.579 0.249 -0.632 -0.374 2.541 0.793 RESID 102 (A): -0.250 -0.288 -0.010 0.766 -0.092 0.705 RESID 103 (A): -3.000 -0.064 1.956 0.412 0.128 -0.063 RESID 104 (E): 0.727 0.017 -0.797 0.366 -0.244 -0.082 RESID 105 (L): -1.409 -0.044 -0.022 0.426 0.228 0.775 RESID 106 (R): -1.896 -0.107 0.109 0.571 0.775 0.813 RESID 107 (H): 0.947 -0.174 0.071 -0.030 1.308 0.077 RESID 108 (V): -0.728 -0.010 0.753 -0.169 0.420 0.253 RESID 109 (M): -3.222 -0.038 0.375 0.332 -0.715 -0.377 RESID 110 (T): -0.823 -0.372 1.157 1.067 0.303 0.252 RESID 111 (N): 2.840 -0.069 -0.772 0.519 -0.370 0.224 RESID 112 (L): 0.421 0.241 -0.931 -1.218 -0.972 -0.386 RESID 113 (G): 1.204 ----- 0.513 1.341 ----- 0.235 RESID 114 (E): 0.878 -0.265 0.599 -0.817 -3.891 -0.329 RESID 115 (K): 2.270 -0.220 0.242 -0.381 -1.806 0.078 RESID 116 (L): 1.931 0.120 1.686 0.002 -1.091 -0.178 RESID 117 (T): 2.682 0.138 0.122 -0.478 0.536 1.141 RESID 118 (D): 0.264 -0.075 0.957 0.374 -0.934 0.113 RESID 119 (D): 1.835 0.003 0.316 0.162 0.343 -0.275 RESID 120 (E): 0.254 -0.125 0.843 0.005 0.732 0.086 RESID 121 (V): 1.210 -0.118 -0.731 -0.036 0.140 0.213 RESID 122 (D): -0.026 -0.029 0.380 -0.375 0.063 0.236 RESID 123 (E): -0.294 -0.212 -0.715 0.548 -0.429 0.249 RESID 124 (M): -0.256 -0.118 -0.021 0.029 0.346 -0.211 RESID 125 (I): -0.711 -0.153 -0.484 -0.724 -0.952 -0.130 RESID 126 (R): -0.494 -0.002 1.463 0.702 0.645 0.654 RESID 127 (E): -1.063 -0.230 -0.156 0.502 -0.296 0.377 RESID 128 (A): -1.503 0.144 0.537 -0.924 1.423 0.173 RESID 129 (D): -2.390 -0.416 -0.708 -0.959 0.062 -0.466 RESID 130 (I): 3.412 -0.036 0.673 -0.310 -0.190 0.214 RESID 131 (D): -4.142 -0.045 0.852 -1.151 -0.896 -0.194 RESID 132 (G): 0.266 ----- 0.515 1.729 ----- -0.832 RESID 133 (D): 0.500 -0.087 1.540 -0.747 -1.101 0.297 RESID 134 (G): 7.680 ----- -1.591 0.772 ----- 1.537 RESID 135 (H): -3.826 -0.124 -0.470 -0.692 3.226 0.285 RESID 136 (I): 1.150 0.695 0.155 -1.605 0.915 0.403 RESID 137 (N): 5.255 0.230 -0.859 -0.650 -3.720 1.514 RESID 138 (Y): -3.221 0.056 -0.961 1.223 -0.946 -0.316 RESID 139 (E): 0.130 -0.012 1.803 0.774 0.565 -0.106 RESID 140 (E): -1.253 -0.013 0.651 -0.749 0.556 0.676 RESID 141 (F): 4.989 -0.296 -0.165 0.276 0.780 0.820 RESID 142 (V): 1.306 -0.431 -0.099 1.821 0.561 1.306 RESID 143 (R): -2.731 -0.064 0.378 1.146 0.501 -0.131 RESID 144 (M): -1.646 0.066 -1.585 -1.269 0.729 -0.033 RESID 145 (M): -2.628 0.163 0.228 -2.694 -1.089 0.266 RESID 146 (V): -1.503 0.062 0.657 0.184 1.895 0.181 RESID 147 (S): 3.232 0.077 -0.961 0.501 -0.831 0.320 DATA CS_STAT_INFO N RMS: 2.399 ppm Count: 70 Average Difference: -0.325 +/- 2.394 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 76 Average Difference: 0.039 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.811 ppm Count: 71 Average Difference: -0.083 +/- 0.812 ppm DATA CS_STAT_INFO CA RMS: 0.943 ppm Count: 71 Average Difference: 0.061 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 1.165 ppm Count: 66 Average Difference: 0.069 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 70 Average Difference: -0.224 +/- 0.590 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 77 (K): HA 4.355 4.355 4.728 -0.373 RESID 77 (K): C 176.202 176.202 176.924 -0.722 RESID 77 (K): CA 56.379 56.379 55.512 0.867 RESID 77 (K): CB 32.944 32.944 35.265 -2.321 RESID 78 (E): N 123.146 123.146 120.149 2.997 RESID 78 (E): HA 4.234 4.234 4.249 -0.015 RESID 78 (E): C 176.521 176.521 176.593 -0.072 RESID 78 (E): CA 57.084 57.084 57.898 -0.814 RESID 78 (E): CB 29.974 29.974 30.906 -0.932 RESID 78 (E): H 8.747 8.747 8.743 0.004 RESID 79 (Q): N 120.488 120.488 116.235 4.253 RESID 79 (Q): HA 4.336 4.336 4.242 0.094 RESID 79 (Q): C 175.676 175.676 177.027 -1.351 RESID 79 (Q): CA 56.033 56.033 57.886 -1.853 RESID 79 (Q): CB 29.556 29.556 28.686 0.870 RESID 79 (Q): H 8.432 8.432 8.004 0.428 RESID 80 (D): N 121.743 121.743 119.720 2.023 RESID 80 (D): HA 4.654 4.654 4.577 0.077 RESID 80 (D): C 176.282 176.282 177.330 -1.048 RESID 80 (D): CA 54.536 54.536 55.352 -0.816 RESID 80 (D): CB 41.280 41.280 40.339 0.941 RESID 80 (D): H 8.406 8.406 8.724 -0.318 RESID 81 (S): N 116.240 116.240 112.453 3.787 RESID 81 (S): HA 4.501 4.501 4.417 0.084 RESID 81 (S): C 175.181 175.181 175.550 -0.369 RESID 81 (S): CA 58.553 58.553 58.664 -0.112 RESID 81 (S): CB 64.017 64.017 62.406 1.611 RESID 81 (S): H 8.381 8.381 8.188 0.193 RESID 82 (E): N 123.005 123.005 123.343 -0.338 RESID 82 (E): HA 4.224 4.224 3.943 0.281 RESID 82 (E): C 177.429 177.429 178.216 -0.787 RESID 82 (E): CA 58.624 58.624 60.126 -1.502 RESID 82 (E): CB 29.652 29.652 29.556 0.096 RESID 82 (E): H 8.635 8.635 7.810 0.825 RESID 83 (E): N 118.813 118.813 116.689 2.124 RESID 83 (E): HA 4.065 4.065 4.198 -0.133 RESID 83 (E): C 178.511 178.511 178.339 0.172 RESID 83 (E): CA 59.436 59.436 58.670 0.766 RESID 83 (E): CB 29.487 29.487 29.368 0.119 RESID 83 (E): H 8.436 8.436 8.385 0.051 RESID 84 (E): N 118.916 118.916 119.479 -0.563 RESID 84 (E): HA 4.228 4.228 4.343 -0.115 RESID 84 (E): C 178.869 178.869 179.185 -0.316 RESID 84 (E): CA 59.003 59.003 58.171 0.832 RESID 84 (E): CB 29.997 29.997 30.534 -0.537 RESID 84 (E): H 8.132 8.132 7.980 0.152 RESID 85 (L): N 121.056 121.056 120.978 0.078 RESID 85 (L): HA 4.325 4.325 4.102 0.223 RESID 85 (L): C 178.906 178.906 178.852 0.054 RESID 85 (L): CA 57.921 57.921 58.027 -0.106 RESID 85 (L): CB 41.983 41.983 41.617 0.366 RESID 85 (L): H 8.027 8.027 8.890 -0.863 RESID 86 (I): N 121.050 121.050 119.154 1.896 RESID 86 (I): HA 3.825 3.825 3.950 -0.125 RESID 86 (I): C 178.159 178.159 177.500 0.659 RESID 86 (I): CA 64.848 64.848 64.543 0.305 RESID 86 (I): CB 38.148 38.148 38.102 0.046 RESID 86 (I): H 8.230 8.230 7.723 0.507 RESID 87 (E): N 118.341 118.341 119.750 -1.409 RESID 87 (E): HA 4.012 4.012 4.135 -0.123 RESID 87 (E): C 179.183 179.183 178.210 0.973 RESID 87 (E): CA 59.078 59.078 59.406 -0.327 RESID 87 (E): CB 29.369 29.369 29.561 -0.192 RESID 87 (E): H 7.718 7.718 8.179 -0.461 RESID 88 (A): N 121.292 121.292 121.996 -0.704 RESID 88 (A): HA 3.880 3.880 4.303 -0.423 RESID 88 (A): C 178.594 178.594 179.528 -0.934 RESID 88 (A): CA 55.200 55.200 54.682 0.518 RESID 88 (A): CB 17.291 17.291 18.358 -1.067 RESID 88 (A): H 8.038 8.038 7.433 0.605 RESID 89 (F): N 118.869 118.869 118.811 0.058 RESID 89 (F): HA 2.974 2.974 3.816 -0.842 RESID 89 (F): C 176.920 176.920 177.083 -0.163 RESID 89 (F): CA 62.274 62.274 61.218 1.056 RESID 89 (F): CB 39.238 39.238 39.362 -0.124 RESID 89 (F): H 8.442 8.442 7.861 0.581 RESID 90 (K): N 114.673 114.673 119.162 -4.489 RESID 90 (K): HA 3.826 3.826 4.080 -0.254 RESID 90 (K): C 178.143 178.143 178.836 -0.693 RESID 90 (K): CA 58.993 58.993 59.217 -0.224 RESID 90 (K): CB 32.835 32.835 31.996 0.839 RESID 90 (K): H 7.651 7.651 7.567 0.084 RESID 91 (V): N 118.655 118.655 118.770 -0.115 RESID 91 (V): HA 3.289 3.289 3.823 -0.534 RESID 91 (V): C 176.506 176.506 176.723 -0.217 RESID 91 (V): CA 65.581 65.581 64.334 1.247 RESID 91 (V): CB 30.954 30.954 31.576 -0.622 RESID 91 (V): H 7.289 7.289 7.505 -0.216 RESID 92 (F): N 115.100 115.100 116.558 -1.458 RESID 92 (F): HA 4.131 4.131 4.204 -0.073 RESID 92 (F): C 175.735 175.735 175.874 -0.139 RESID 92 (F): CA 60.560 60.560 60.572 -0.012 RESID 92 (F): CB 40.660 40.660 39.565 1.095 RESID 92 (F): H 6.788 6.788 7.403 -0.615 RESID 93 (D): N 115.789 115.789 119.709 -3.920 RESID 93 (D): HA 4.508 4.508 4.567 -0.059 RESID 93 (D): C 177.583 177.583 176.466 1.117 RESID 93 (D): CA 51.872 51.872 54.023 -2.151 RESID 93 (D): CB 38.448 38.448 40.122 -1.674 RESID 93 (D): H 7.720 7.720 7.498 0.222 RESID 94 (R): N 124.129 124.129 123.719 0.410 RESID 94 (R): HA 3.817 3.817 4.042 -0.225 RESID 94 (R): C 178.022 178.022 177.661 0.361 RESID 94 (R): CA 59.454 59.454 58.205 1.249 RESID 94 (R): CB 30.867 30.867 30.400 0.467 RESID 94 (R): H 7.511 7.511 7.932 -0.421 RESID 95 (D): N 113.762 113.762 116.508 -2.746 RESID 95 (D): HA 4.531 4.531 4.476 0.056 RESID 95 (D): C 177.952 177.952 177.085 0.867 RESID 95 (D): CA 53.019 53.019 54.997 -1.978 RESID 95 (D): CB 39.675 39.675 41.007 -1.332 RESID 95 (D): H 8.278 8.278 8.063 0.215 RESID 96 (G): N 108.646 108.646 108.089 0.557 RESID 96 (G): C 175.040 175.040 174.980 0.060 RESID 96 (G): CA 47.097 47.097 45.983 1.114 RESID 96 (G): H 7.745 7.745 7.844 -0.099 RESID 97 (N): N 119.389 119.389 117.747 1.642 RESID 97 (N): HA 4.611 4.611 4.762 -0.151 RESID 97 (N): C 176.101 176.101 176.303 -0.202 RESID 97 (N): CA 52.563 52.563 52.824 -0.261 RESID 97 (N): CB 37.775 37.775 39.760 -1.985 RESID 97 (N): H 8.202 8.202 8.196 0.006 RESID 98 (G): N 113.536 113.536 108.711 4.825 RESID 98 (G): C 172.995 172.995 172.901 0.094 RESID 98 (G): CA 45.281 45.281 45.134 0.147 RESID 98 (G): H 10.849 10.849 8.213 2.636 RESID 99 (L): N 119.091 119.091 120.584 -1.493 RESID 99 (L): HA 4.885 4.885 4.642 0.243 RESID 99 (L): C 175.779 175.779 175.859 -0.080 RESID 99 (L): CA 52.679 52.679 53.330 -0.651 RESID 99 (L): CB 46.301 46.301 43.755 2.546 RESID 99 (L): H 7.491 7.491 7.895 -0.404 RESID 100 (I): N 128.255 128.255 122.464 5.791 RESID 100 (I): HA 4.708 4.708 4.701 0.007 RESID 100 (I): C 175.828 175.828 175.957 -0.129 RESID 100 (I): CA 61.451 61.451 60.135 1.316 RESID 100 (I): CB 38.773 38.773 39.480 -0.707 RESID 100 (I): H 9.961 9.961 8.166 1.795 RESID 101 (S): N 124.506 124.506 122.681 1.825 RESID 101 (S): HA 4.783 4.783 4.746 0.037 RESID 101 (S): C 174.834 174.834 175.546 -0.712 RESID 101 (S): CA 55.506 55.506 57.871 -2.365 RESID 101 (S): CB 67.093 67.093 65.256 1.837 RESID 101 (S): H 9.270 9.270 8.512 0.758 RESID 102 (A): N 123.242 123.242 124.060 -0.818 RESID 102 (A): HA 3.872 3.872 4.048 -0.176 RESID 102 (A): C 179.294 179.294 178.596 0.698 RESID 102 (A): CA 55.722 55.722 55.209 0.513 RESID 102 (A): CB 17.942 17.942 18.377 -0.435 RESID 102 (A): H 9.219 9.219 9.012 0.207 RESID 103 (A): N 118.440 118.440 118.735 -0.295 RESID 103 (A): HA 4.065 4.065 4.018 0.047 RESID 103 (A): C 181.791 181.791 179.393 2.398 RESID 103 (A): CA 55.100 55.100 54.580 0.520 RESID 103 (A): CB 18.303 18.303 18.386 -0.083 RESID 103 (A): H 8.206 8.206 8.501 -0.295 RESID 104 (E): N 120.314 120.314 118.871 1.443 RESID 104 (E): HA 4.022 4.022 4.051 -0.029 RESID 104 (E): C 178.034 178.034 178.744 -0.710 RESID 104 (E): CA 59.680 59.680 58.764 0.916 RESID 104 (E): CB 28.956 28.956 29.581 -0.625 RESID 104 (E): H 7.905 7.905 7.472 0.433 RESID 105 (L): N 119.500 119.500 120.814 -1.314 RESID 105 (L): HA 4.109 4.109 4.094 0.015 RESID 105 (L): C 178.607 178.607 178.417 0.190 RESID 105 (L): CA 58.633 58.633 58.409 0.224 RESID 105 (L): CB 42.242 42.242 42.119 0.123 RESID 105 (L): H 8.586 8.586 7.872 0.714 RESID 106 (R): N 116.602 116.602 117.441 -0.839 RESID 106 (R): HA 3.831 3.831 3.988 -0.157 RESID 106 (R): C 178.932 178.932 178.248 0.684 RESID 106 (R): CA 60.018 60.018 59.395 0.623 RESID 106 (R): CB 30.671 30.671 29.415 1.256 RESID 106 (R): H 8.690 8.690 8.050 0.640 RESID 107 (H): N 119.516 119.516 117.892 1.624 RESID 107 (H): HA 4.199 4.199 4.401 -0.202 RESID 107 (H): C 177.974 177.974 176.935 1.039 RESID 107 (H): CA 60.144 60.144 59.748 0.396 RESID 107 (H): CB 31.385 31.385 29.977 1.408 RESID 107 (H): H 7.992 7.992 7.396 0.596 RESID 108 (V): N 119.415 119.415 120.051 -0.636 RESID 108 (V): HA 3.565 3.565 3.514 0.051 RESID 108 (V): C 178.357 178.357 177.439 0.918 RESID 108 (V): CA 66.815 66.815 65.626 1.189 RESID 108 (V): CB 31.998 31.998 30.578 1.420 RESID 108 (V): H 8.770 8.770 7.759 1.011 RESID 109 (M): N 115.732 115.732 117.440 -1.708 RESID 109 (M): HA 4.244 4.244 4.057 0.187 RESID 109 (M): C 178.815 178.815 178.341 0.474 RESID 109 (M): CA 58.435 58.435 58.842 -0.407 RESID 109 (M): CB 30.722 30.722 31.252 -0.530 RESID 109 (M): H 8.498 8.498 8.740 -0.242 RESID 110 (T): N 114.958 114.958 115.294 -0.336 RESID 110 (T): HA 3.995 3.995 4.138 -0.143 RESID 110 (T): C 178.024 178.024 177.188 0.836 RESID 110 (T): CA 66.750 66.750 66.724 0.026 RESID 110 (T): CB 68.435 68.435 68.336 0.099 RESID 110 (T): H 7.869 7.869 7.669 0.200 RESID 111 (N): N 122.242 122.242 121.054 1.188 RESID 111 (N): HA 4.443 4.443 4.446 -0.003 RESID 111 (N): C 176.395 176.395 177.119 -0.724 RESID 111 (N): CA 55.992 55.992 55.200 0.792 RESID 111 (N): CB 38.394 38.394 37.641 0.753 RESID 111 (N): H 7.798 7.798 7.724 0.074 RESID 112 (L): N 118.707 118.707 119.204 -0.497 RESID 112 (L): HA 4.410 4.410 4.200 0.210 RESID 112 (L): C 176.732 176.732 177.814 -1.082 RESID 112 (L): CA 54.760 54.760 55.899 -1.139 RESID 112 (L): CB 41.340 41.340 42.233 -0.894 RESID 112 (L): H 7.906 7.906 7.967 -0.061 RESID 113 (G): N 105.912 105.912 105.897 0.015 RESID 113 (G): C 174.243 174.243 173.838 0.405 RESID 113 (G): CA 45.913 45.913 44.414 1.498 RESID 113 (G): H 7.646 7.646 7.620 0.026 RESID 114 (E): N 120.382 120.382 120.076 0.306 RESID 114 (E): HA 4.449 4.449 4.502 -0.053 RESID 114 (E): C 174.862 174.862 174.761 0.101 RESID 114 (E): CA 54.226 54.226 55.605 -1.379 RESID 114 (E): CB 30.091 30.091 33.144 -3.053 RESID 114 (E): H 8.092 8.092 8.451 -0.359 RESID 115 (K): N 124.202 124.202 125.626 -1.424 RESID 115 (K): HA 4.340 4.340 4.292 0.048 RESID 115 (K): C 175.509 175.509 175.928 -0.419 RESID 115 (K): CA 55.801 55.801 56.253 -0.452 RESID 115 (K): CB 31.785 31.785 32.606 -0.821 RESID 115 (K): H 8.540 8.540 8.405 0.135 RESID 116 (L): N 125.733 125.733 126.618 -0.885 RESID 116 (L): HA 4.819 4.819 4.748 0.071 RESID 116 (L): C 177.972 177.972 177.166 0.806 RESID 116 (L): CA 53.787 53.787 53.789 -0.003 RESID 116 (L): CB 44.938 44.938 45.184 -0.246 RESID 116 (L): H 8.127 8.127 8.498 -0.371 RESID 117 (T): N 114.717 114.717 117.807 -3.090 RESID 117 (T): HA 4.460 4.460 4.402 0.058 RESID 117 (T): C 175.475 175.475 174.992 0.483 RESID 117 (T): CA 60.638 60.638 62.037 -1.399 RESID 117 (T): CB 70.812 70.812 70.038 0.774 RESID 117 (T): H 9.298 9.298 8.486 0.812 RESID 118 (D): N 120.800 120.800 121.252 -0.452 RESID 118 (D): HA 4.238 4.238 4.320 -0.082 RESID 118 (D): C 178.667 178.667 177.856 0.811 RESID 118 (D): CA 58.058 58.058 58.552 -0.494 RESID 118 (D): CB 39.564 39.564 40.741 -1.177 RESID 118 (D): H 8.872 8.872 8.799 0.073 RESID 119 (D): N 118.011 118.011 118.005 0.006 RESID 119 (D): HA 4.418 4.418 4.459 -0.041 RESID 119 (D): C 178.662 178.662 178.391 0.271 RESID 119 (D): CA 57.108 57.108 56.677 0.431 RESID 119 (D): CB 40.316 40.316 40.171 0.145 RESID 119 (D): H 8.311 8.311 8.417 -0.106 RESID 120 (E): N 120.926 120.926 118.848 2.078 RESID 120 (E): HA 3.996 3.996 4.097 -0.101 RESID 120 (E): C 179.894 179.894 178.607 1.287 RESID 120 (E): CA 59.272 59.272 59.271 0.001 RESID 120 (E): CB 30.355 30.355 29.505 0.850 RESID 120 (E): H 7.711 7.711 8.326 -0.615 RESID 121 (V): N 120.807 120.807 118.766 2.041 RESID 121 (V): HA 3.597 3.597 3.922 -0.325 RESID 121 (V): C 177.225 177.225 177.794 -0.569 RESID 121 (V): CA 66.936 66.936 65.267 1.669 RESID 121 (V): CB 31.327 31.327 32.038 -0.711 RESID 121 (V): H 8.093 8.093 7.698 0.395 RESID 122 (D): N 119.435 119.435 119.993 -0.558 RESID 122 (D): HA 4.326 4.326 4.300 0.026 RESID 122 (D): C 179.112 179.112 178.434 0.678 RESID 122 (D): CA 57.613 57.613 58.074 -0.461 RESID 122 (D): CB 40.525 40.525 41.036 -0.511 RESID 122 (D): H 7.992 7.992 8.055 -0.063 RESID 123 (E): N 119.496 119.496 117.892 1.604 RESID 123 (E): HA 4.000 4.000 4.187 -0.187 RESID 123 (E): C 177.979 177.979 178.523 -0.544 RESID 123 (E): CA 59.242 59.242 58.659 0.583 RESID 123 (E): CB 29.471 29.471 29.350 0.121 RESID 123 (E): H 7.959 7.959 7.992 -0.033 RESID 124 (M): N 119.608 119.608 120.122 -0.514 RESID 124 (M): HA 4.012 4.012 4.406 -0.394 RESID 124 (M): C 178.784 178.784 178.455 0.329 RESID 124 (M): CA 59.374 59.374 59.040 0.334 RESID 124 (M): CB 33.196 33.196 33.332 -0.136 RESID 124 (M): H 7.801 7.801 7.671 0.130 RESID 125 (I): N 117.471 117.471 118.939 -1.468 RESID 125 (I): HA 3.492 3.492 3.758 -0.266 RESID 125 (I): C 177.146 177.146 178.130 -0.984 RESID 125 (I): CA 64.399 64.399 63.689 0.710 RESID 125 (I): CB 36.555 36.555 36.405 0.150 RESID 125 (I): H 7.928 7.928 8.452 -0.524 RESID 126 (R): N 118.017 118.017 119.777 -1.760 RESID 126 (R): HA 3.998 3.998 3.985 0.013 RESID 126 (R): C 179.310 179.310 177.942 1.368 RESID 126 (R): CA 59.669 59.669 58.968 0.701 RESID 126 (R): CB 30.240 30.240 30.038 0.202 RESID 126 (R): H 8.244 8.244 7.616 0.628 RESID 127 (E): N 115.902 115.902 117.058 -1.156 RESID 127 (E): HA 3.995 3.995 4.203 -0.208 RESID 127 (E): C 177.219 177.219 177.341 -0.122 RESID 127 (E): CA 58.582 58.582 58.667 -0.085 RESID 127 (E): CB 29.841 29.841 29.922 -0.080 RESID 127 (E): H 7.891 7.891 7.534 0.357 RESID 128 (A): N 118.763 118.763 119.854 -1.091 RESID 128 (A): HA 4.450 4.450 4.320 0.130 RESID 128 (A): C 177.888 177.888 177.198 0.690 RESID 128 (A): CA 51.921 51.921 52.481 -0.560 RESID 128 (A): CB 21.491 21.491 19.876 1.615 RESID 128 (A): H 7.298 7.298 7.311 -0.013 RESID 129 (D): N 117.823 117.823 119.931 -2.108 RESID 129 (D): HA 4.455 4.455 4.805 -0.350 RESID 129 (D): C 175.969 175.969 176.848 -0.879 RESID 129 (D): CA 54.259 54.259 55.400 -1.141 RESID 129 (D): CB 40.432 40.432 40.390 0.042 RESID 129 (D): H 7.997 7.997 8.268 -0.271 RESID 130 (I): N 127.724 127.724 124.822 2.902 RESID 130 (I): HA 3.976 3.976 4.024 -0.048 RESID 130 (I): C 177.720 177.720 177.150 0.570 RESID 130 (I): CA 62.755 62.755 62.831 -0.076 RESID 130 (I): CB 38.248 38.248 38.433 -0.185 RESID 130 (I): H 8.408 8.408 8.444 -0.036 RESID 131 (D): N 116.998 116.998 119.878 -2.880 RESID 131 (D): HA 4.542 4.542 4.648 -0.106 RESID 131 (D): C 178.247 178.247 177.426 0.821 RESID 131 (D): CA 53.739 53.739 54.723 -0.984 RESID 131 (D): CB 39.838 39.838 41.161 -1.323 RESID 131 (D): H 8.224 8.224 8.227 -0.003 RESID 132 (G): N 108.645 108.645 109.670 -1.025 RESID 132 (G): C 175.298 175.298 174.337 0.961 RESID 132 (G): CA 47.360 47.360 45.596 1.764 RESID 132 (G): H 7.585 7.585 8.116 -0.531 RESID 133 (D): N 120.990 120.990 117.538 3.452 RESID 133 (D): HA 4.613 4.613 4.678 -0.065 RESID 133 (D): C 179.110 179.110 177.061 2.049 RESID 133 (D): CA 53.569 53.569 53.229 0.340 RESID 133 (D): CB 40.360 40.360 42.026 -1.666 RESID 133 (D): H 8.371 8.371 8.088 0.283 RESID 134 (G): N 115.313 115.313 108.531 6.782 RESID 134 (G): C 172.177 172.177 172.695 -0.518 RESID 134 (G): CA 46.050 46.050 44.861 1.189 RESID 134 (G): H 10.474 10.474 8.270 2.204 RESID 135 (H): N 116.095 116.095 116.646 -0.551 RESID 135 (H): HA 5.049 5.049 5.014 0.035 RESID 135 (H): C 174.742 174.742 174.095 0.647 RESID 135 (H): CA 54.109 54.109 55.057 -0.948 RESID 135 (H): CB 34.766 34.766 33.779 0.987 RESID 135 (H): H 8.299 8.299 8.143 0.156 RESID 136 (I): N 124.511 124.511 123.013 1.498 RESID 136 (I): HA 5.168 5.168 4.656 0.512 RESID 136 (I): C 175.993 175.993 175.701 0.292 RESID 136 (I): CA 59.892 59.892 59.243 0.648 RESID 136 (I): CB 39.390 39.390 36.983 2.406 RESID 136 (I): H 9.286 9.286 8.728 0.558 RESID 137 (N): N 129.252 129.252 125.745 3.507 RESID 137 (N): HA 5.436 5.436 5.206 0.230 RESID 137 (N): C 175.376 175.376 176.186 -0.810 RESID 137 (N): CA 51.057 51.057 51.661 -0.604 RESID 137 (N): CB 37.942 37.942 41.555 -3.613 RESID 137 (N): H 9.478 9.478 8.905 0.573 RESID 138 (Y): N 119.148 119.148 120.986 -1.838 RESID 138 (Y): HA 3.507 3.507 3.402 0.105 RESID 138 (Y): C 176.123 176.123 177.123 -1.000 RESID 138 (Y): CA 62.760 62.760 62.080 0.680 RESID 138 (Y): CB 37.477 37.477 38.372 -0.895 RESID 138 (Y): H 8.673 8.673 9.047 -0.374 RESID 139 (E): N 118.718 118.718 117.020 1.698 RESID 139 (E): HA 3.662 3.662 4.017 -0.355 RESID 139 (E): C 180.434 180.434 178.050 2.384 RESID 139 (E): CA 60.112 60.112 59.148 0.964 RESID 139 (E): CB 29.048 29.048 29.586 -0.538 RESID 139 (E): H 8.079 8.079 8.540 -0.461 RESID 140 (E): N 119.561 119.561 119.953 -0.392 RESID 140 (E): HA 3.994 3.994 4.221 -0.227 RESID 140 (E): C 179.295 179.295 178.437 0.858 RESID 140 (E): CA 58.304 58.304 58.356 -0.052 RESID 140 (E): CB 29.903 29.903 30.077 -0.174 RESID 140 (E): H 8.814 8.814 7.716 1.098 RESID 141 (F): N 124.341 124.341 121.230 3.111 RESID 141 (F): HA 3.968 3.968 4.220 -0.252 RESID 141 (F): C 176.525 176.525 176.959 -0.434 RESID 141 (F): CA 61.505 61.505 60.901 0.604 RESID 141 (F): CB 39.916 39.916 39.356 0.560 RESID 141 (F): H 8.944 8.944 8.619 0.325 RESID 142 (V): N 119.442 119.442 119.562 -0.120 RESID 142 (V): HA 3.096 3.096 3.503 -0.407 RESID 142 (V): C 177.697 177.697 177.086 0.611 RESID 142 (V): CA 67.281 67.281 65.072 2.209 RESID 142 (V): CB 31.595 31.595 31.838 -0.243 RESID 142 (V): H 8.525 8.525 7.414 1.111 RESID 143 (R): N 116.201 116.201 118.663 -2.462 RESID 143 (R): HA 3.910 3.910 3.995 -0.085 RESID 143 (R): C 178.643 178.643 178.725 -0.082 RESID 143 (R): CA 58.981 58.981 58.347 0.634 RESID 143 (R): CB 29.859 29.859 29.424 0.435 RESID 143 (R): H 7.318 7.318 7.441 -0.123 RESID 144 (M): N 117.446 117.446 118.071 -0.625 RESID 144 (M): HA 4.108 4.108 4.121 -0.013 RESID 144 (M): C 177.259 177.259 176.517 0.742 RESID 144 (M): CA 57.831 57.831 57.643 0.188 RESID 144 (M): CB 33.121 33.121 32.322 0.799 RESID 144 (M): H 7.563 7.563 7.381 0.182 RESID 145 (M): N 116.143 116.143 115.811 0.332 RESID 145 (M): HA 4.265 4.265 4.086 0.179 RESID 145 (M): C 177.751 177.751 177.932 -0.181 RESID 145 (M): CA 55.510 55.510 57.192 -1.682 RESID 145 (M): CB 31.898 31.898 32.496 -0.598 RESID 145 (M): H 7.684 7.684 7.180 0.504 RESID 146 (V): N 114.592 114.592 116.875 -2.283 RESID 146 (V): HA 4.257 4.257 4.174 0.083 RESID 146 (V): C 176.320 176.320 176.923 -0.603 RESID 146 (V): CA 61.800 61.800 63.795 -1.995 RESID 146 (V): CB 32.293 32.293 32.154 0.139 RESID 146 (V): H 7.771 7.771 7.305 0.466 RESID 147 (S): N 118.964 118.964 116.565 2.399 RESID 147 (S): HA 4.386 4.386 4.210 0.176 RESID 147 (S): C 173.437 173.437 173.325 0.112 RESID 147 (S): CA 58.924 58.924 59.927 -1.003 RESID 147 (S): CB 63.615 63.615 63.898 -0.283 RESID 147 (S): H 7.725 7.725 7.846 -0.121 N HA C CA CB H RESID 78 (E): 2.997 -0.015 -0.072 -0.814 -0.932 0.004 RESID 79 (Q): 4.253 0.094 -1.351 -1.853 0.870 0.428 RESID 80 (D): 2.023 0.077 -1.048 -0.816 0.941 -0.318 RESID 81 (S): 3.787 0.084 -0.369 -0.112 1.611 0.193 RESID 82 (E): -0.338 0.281 -0.787 -1.502 0.096 0.825 RESID 83 (E): 2.124 -0.133 0.172 0.766 0.119 0.051 RESID 84 (E): -0.563 -0.115 -0.316 0.832 -0.537 0.152 RESID 85 (L): 0.078 0.223 0.054 -0.106 0.366 -0.863 RESID 86 (I): 1.896 -0.125 0.659 0.305 0.046 0.507 RESID 87 (E): -1.409 -0.123 0.973 -0.327 -0.192 -0.461 RESID 88 (A): -0.704 -0.423 -0.934 0.518 -1.067 0.605 RESID 89 (F): 0.058 -0.842 -0.163 1.056 -0.124 0.581 RESID 90 (K): -4.489 -0.254 -0.693 -0.224 0.839 0.084 RESID 91 (V): -0.115 -0.534 -0.217 1.247 -0.622 -0.216 RESID 92 (F): -1.458 -0.073 -0.139 -0.012 1.095 -0.615 RESID 93 (D): -3.920 -0.059 1.117 -2.151 -1.674 0.222 RESID 94 (R): 0.410 -0.225 0.361 1.249 0.467 -0.421 RESID 95 (D): -2.746 0.056 0.867 -1.978 -1.332 0.215 RESID 96 (G): 0.557 ----- 0.060 1.114 ----- -0.099 RESID 97 (N): 1.642 -0.151 -0.202 -0.261 -1.985 0.006 RESID 98 (G): 4.825 ----- 0.094 0.147 ----- 2.636 RESID 99 (L): -1.493 0.243 -0.080 -0.651 2.546 -0.404 RESID 100 (I): 5.791 0.007 -0.129 1.316 -0.707 1.795 RESID 101 (S): 1.825 0.037 -0.712 -2.365 1.837 0.758 RESID 102 (A): -0.818 -0.176 0.698 0.513 -0.435 0.207 RESID 103 (A): -0.295 0.047 2.398 0.520 -0.083 -0.295 RESID 104 (E): 1.443 -0.029 -0.710 0.916 -0.625 0.433 RESID 105 (L): -1.314 0.015 0.190 0.224 0.123 0.714 RESID 106 (R): -0.839 -0.157 0.684 0.623 1.256 0.640 RESID 107 (H): 1.624 -0.202 1.039 0.396 1.408 0.596 RESID 108 (V): -0.636 0.051 0.918 1.189 1.420 1.011 RESID 109 (M): -1.708 0.187 0.474 -0.407 -0.530 -0.242 RESID 110 (T): -0.336 -0.143 0.836 0.026 0.099 0.200 RESID 111 (N): 1.188 -0.003 -0.724 0.792 0.753 0.074 RESID 112 (L): -0.497 0.210 -1.082 -1.139 -0.894 -0.061 RESID 113 (G): 0.015 ----- 0.405 1.498 ----- 0.026 RESID 114 (E): 0.306 -0.053 0.101 -1.379 -3.053 -0.359 RESID 115 (K): -1.424 0.048 -0.419 -0.452 -0.821 0.135 RESID 116 (L): -0.885 0.071 0.806 -0.003 -0.246 -0.371 RESID 117 (T): -3.090 0.058 0.483 -1.399 0.774 0.812 RESID 118 (D): -0.452 -0.082 0.811 -0.494 -1.177 0.073 RESID 119 (D): 0.006 -0.041 0.271 0.431 0.145 -0.106 RESID 120 (E): 2.078 -0.101 1.287 0.001 0.850 -0.615 RESID 121 (V): 2.041 -0.325 -0.569 1.669 -0.711 0.395 RESID 122 (D): -0.558 0.026 0.678 -0.461 -0.511 -0.063 RESID 123 (E): 1.604 -0.187 -0.544 0.583 0.121 -0.033 RESID 124 (M): -0.514 -0.394 0.329 0.334 -0.136 0.130 RESID 125 (I): -1.468 -0.266 -0.984 0.710 0.150 -0.524 RESID 126 (R): -1.760 0.013 1.368 0.701 0.202 0.628 RESID 127 (E): -1.156 -0.208 -0.122 -0.085 -0.080 0.357 RESID 128 (A): -1.091 0.130 0.690 -0.560 1.615 -0.013 RESID 129 (D): -2.108 -0.350 -0.879 -1.141 0.042 -0.271 RESID 130 (I): 2.902 -0.048 0.570 -0.076 -0.185 -0.036 RESID 131 (D): -2.880 -0.106 0.821 -0.984 -1.323 -0.003 RESID 132 (G): -1.025 ----- 0.961 1.764 ----- -0.531 RESID 133 (D): 3.452 -0.065 2.049 0.340 -1.666 0.283 RESID 134 (G): 6.782 ----- -0.518 1.189 ----- 2.204 RESID 135 (H): -0.551 0.035 0.647 -0.948 0.987 0.156 RESID 136 (I): 1.498 0.512 0.292 0.648 2.406 0.558 RESID 137 (N): 3.507 0.230 -0.810 -0.604 -3.613 0.573 RESID 138 (Y): -1.838 0.105 -1.000 0.680 -0.895 -0.374 RESID 139 (E): 1.698 -0.355 2.384 0.964 -0.538 -0.461 RESID 140 (E): -0.392 -0.227 0.858 -0.052 -0.174 1.098 RESID 141 (F): 3.111 -0.252 -0.434 0.604 0.560 0.325 RESID 142 (V): -0.120 -0.407 0.611 2.209 -0.243 1.111 RESID 143 (R): -2.462 -0.085 -0.082 0.634 0.435 -0.123 RESID 144 (M): -0.625 -0.013 0.742 0.188 0.799 0.182 RESID 145 (M): 0.332 0.179 -0.181 -1.682 -0.598 0.504 RESID 146 (V): -2.283 0.083 -0.603 -1.995 0.139 0.466 RESID 147 (S): 2.399 0.176 0.112 -1.003 -0.283 -0.121 DATA CS_STAT_INFO N RMS: 2.207 ppm Count: 70 Average Difference: -0.256 +/- 2.208 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 76 Average Difference: 0.029 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.814 ppm Count: 71 Average Difference: -0.159 +/- 0.804 ppm DATA CS_STAT_INFO CA RMS: 1.006 ppm Count: 71 Average Difference: -0.024 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 1.133 ppm Count: 66 Average Difference: 0.079 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 70 Average Difference: -0.214 +/- 0.611 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 77 (K): HA 4.355 4.355 4.082 0.273 RESID 77 (K): C 176.202 176.202 175.605 0.597 RESID 77 (K): CA 56.379 56.379 56.922 -0.543 RESID 77 (K): CB 32.944 32.944 32.550 0.394 RESID 78 (E): N 123.146 123.146 121.287 1.859 RESID 78 (E): HA 4.234 4.234 4.338 -0.104 RESID 78 (E): C 176.521 176.521 177.524 -1.003 RESID 78 (E): CA 57.084 57.084 57.142 -0.058 RESID 78 (E): CB 29.974 29.974 30.798 -0.824 RESID 78 (E): H 8.747 8.747 8.775 -0.028 RESID 79 (Q): N 120.488 120.488 120.218 0.270 RESID 79 (Q): HA 4.336 4.336 4.185 0.151 RESID 79 (Q): C 175.676 175.676 177.227 -1.551 RESID 79 (Q): CA 56.033 56.033 58.329 -2.296 RESID 79 (Q): CB 29.556 29.556 28.291 1.264 RESID 79 (Q): H 8.432 8.432 8.484 -0.052 RESID 80 (D): N 121.743 121.743 119.556 2.187 RESID 80 (D): HA 4.654 4.654 4.619 0.035 RESID 80 (D): C 176.282 176.282 177.216 -0.934 RESID 80 (D): CA 54.536 54.536 55.639 -1.103 RESID 80 (D): CB 41.280 41.280 40.536 0.744 RESID 80 (D): H 8.406 8.406 8.633 -0.227 RESID 81 (S): N 116.240 116.240 115.692 0.548 RESID 81 (S): HA 4.501 4.501 4.441 0.060 RESID 81 (S): C 175.181 175.181 175.085 0.096 RESID 81 (S): CA 58.553 58.553 58.599 -0.046 RESID 81 (S): CB 64.017 64.017 62.974 1.043 RESID 81 (S): H 8.381 8.381 7.653 0.728 RESID 82 (E): N 123.005 123.005 122.279 0.726 RESID 82 (E): HA 4.224 4.224 3.972 0.252 RESID 82 (E): C 177.429 177.429 178.207 -0.778 RESID 82 (E): CA 58.624 58.624 59.800 -1.176 RESID 82 (E): CB 29.652 29.652 29.483 0.169 RESID 82 (E): H 8.635 8.635 7.842 0.793 RESID 83 (E): N 118.813 118.813 117.338 1.475 RESID 83 (E): HA 4.065 4.065 4.170 -0.105 RESID 83 (E): C 178.511 178.511 178.080 0.431 RESID 83 (E): CA 59.436 59.436 58.710 0.726 RESID 83 (E): CB 29.487 29.487 29.684 -0.197 RESID 83 (E): H 8.436 8.436 8.256 0.180 RESID 84 (E): N 118.916 118.916 119.214 -0.298 RESID 84 (E): HA 4.228 4.228 4.287 -0.059 RESID 84 (E): C 178.869 178.869 179.157 -0.288 RESID 84 (E): CA 59.003 59.003 58.216 0.787 RESID 84 (E): CB 29.997 29.997 30.677 -0.680 RESID 84 (E): H 8.132 8.132 8.060 0.072 RESID 85 (L): N 121.056 121.056 120.304 0.752 RESID 85 (L): HA 4.325 4.325 4.035 0.290 RESID 85 (L): C 178.906 178.906 178.691 0.215 RESID 85 (L): CA 57.921 57.921 57.806 0.115 RESID 85 (L): CB 41.983 41.983 41.584 0.399 RESID 85 (L): H 8.027 8.027 8.855 -0.828 RESID 86 (I): N 121.050 121.050 119.069 1.981 RESID 86 (I): HA 3.825 3.825 3.828 -0.003 RESID 86 (I): C 178.159 178.159 177.363 0.796 RESID 86 (I): CA 64.848 64.848 64.329 0.519 RESID 86 (I): CB 38.148 38.148 37.949 0.199 RESID 86 (I): H 8.230 8.230 7.640 0.590 RESID 87 (E): N 118.341 118.341 119.085 -0.744 RESID 87 (E): HA 4.012 4.012 4.056 -0.044 RESID 87 (E): C 179.183 179.183 178.296 0.887 RESID 87 (E): CA 59.078 59.078 59.128 -0.050 RESID 87 (E): CB 29.369 29.369 29.516 -0.147 RESID 87 (E): H 7.718 7.718 8.128 -0.410 RESID 88 (A): N 121.292 121.292 122.051 -0.759 RESID 88 (A): HA 3.880 3.880 4.239 -0.359 RESID 88 (A): C 178.594 178.594 179.469 -0.875 RESID 88 (A): CA 55.200 55.200 54.678 0.522 RESID 88 (A): CB 17.291 17.291 18.196 -0.905 RESID 88 (A): H 8.038 8.038 7.516 0.522 RESID 89 (F): N 118.869 118.869 118.756 0.113 RESID 89 (F): HA 2.974 2.974 3.928 -0.954 RESID 89 (F): C 176.920 176.920 177.379 -0.459 RESID 89 (F): CA 62.274 62.274 61.554 0.719 RESID 89 (F): CB 39.238 39.238 39.051 0.187 RESID 89 (F): H 8.442 8.442 7.527 0.915 RESID 90 (K): N 114.673 114.673 118.257 -3.584 RESID 90 (K): HA 3.826 3.826 4.085 -0.259 RESID 90 (K): C 178.143 178.143 178.167 -0.024 RESID 90 (K): CA 58.993 58.993 59.724 -0.731 RESID 90 (K): CB 32.835 32.835 32.197 0.638 RESID 90 (K): H 7.651 7.651 7.522 0.129 RESID 91 (V): N 118.655 118.655 115.160 3.495 RESID 91 (V): HA 3.289 3.289 3.820 -0.531 RESID 91 (V): C 176.506 176.506 177.627 -1.121 RESID 91 (V): CA 65.581 65.581 65.043 0.537 RESID 91 (V): CB 30.954 30.954 31.755 -0.801 RESID 91 (V): H 7.289 7.289 7.364 -0.075 RESID 92 (F): N 115.100 115.100 118.111 -3.011 RESID 92 (F): HA 4.131 4.131 4.292 -0.161 RESID 92 (F): C 175.735 175.735 176.559 -0.824 RESID 92 (F): CA 60.560 60.560 60.936 -0.376 RESID 92 (F): CB 40.660 40.660 39.378 1.282 RESID 92 (F): H 6.788 6.788 7.979 -1.191 RESID 93 (D): N 115.789 115.789 119.473 -3.684 RESID 93 (D): HA 4.508 4.508 5.004 -0.496 RESID 93 (D): C 177.583 177.583 176.150 1.433 RESID 93 (D): CA 51.872 51.872 54.778 -2.906 RESID 93 (D): CB 38.448 38.448 40.504 -2.056 RESID 93 (D): H 7.720 7.720 7.987 -0.267 RESID 94 (R): N 124.129 124.129 123.095 1.034 RESID 94 (R): HA 3.817 3.817 4.047 -0.230 RESID 94 (R): C 178.022 178.022 177.480 0.542 RESID 94 (R): CA 59.454 59.454 58.135 1.319 RESID 94 (R): CB 30.867 30.867 30.466 0.401 RESID 94 (R): H 7.511 7.511 8.048 -0.537 RESID 95 (D): N 113.762 113.762 114.614 -0.852 RESID 95 (D): HA 4.531 4.531 4.521 0.010 RESID 95 (D): C 177.952 177.952 177.349 0.603 RESID 95 (D): CA 53.019 53.019 53.902 -0.883 RESID 95 (D): CB 39.675 39.675 40.490 -0.815 RESID 95 (D): H 8.278 8.278 7.825 0.453 RESID 96 (G): N 108.646 108.646 109.029 -0.383 RESID 96 (G): C 175.040 175.040 175.110 -0.070 RESID 96 (G): CA 47.097 47.097 45.845 1.252 RESID 96 (G): H 7.745 7.745 8.015 -0.270 RESID 97 (N): N 119.389 119.389 118.548 0.841 RESID 97 (N): HA 4.611 4.611 4.780 -0.169 RESID 97 (N): C 176.101 176.101 176.214 -0.113 RESID 97 (N): CA 52.563 52.563 52.083 0.480 RESID 97 (N): CB 37.775 37.775 38.921 -1.146 RESID 97 (N): H 8.202 8.202 8.166 0.036 RESID 98 (G): N 113.536 113.536 107.138 6.398 RESID 98 (G): C 172.995 172.995 173.288 -0.293 RESID 98 (G): CA 45.281 45.281 45.371 -0.090 RESID 98 (G): H 10.849 10.849 8.630 2.219 RESID 99 (L): N 119.091 119.091 119.679 -0.588 RESID 99 (L): HA 4.885 4.885 5.473 -0.588 RESID 99 (L): C 175.779 175.779 176.549 -0.770 RESID 99 (L): CA 52.679 52.679 53.112 -0.433 RESID 99 (L): CB 46.301 46.301 45.307 0.994 RESID 99 (L): H 7.491 7.491 7.592 -0.101 RESID 100 (I): N 128.255 128.255 121.986 6.269 RESID 100 (I): HA 4.708 4.708 4.293 0.415 RESID 100 (I): C 175.828 175.828 175.911 -0.083 RESID 100 (I): CA 61.451 61.451 60.790 0.661 RESID 100 (I): CB 38.773 38.773 36.728 2.045 RESID 100 (I): H 9.961 9.961 8.544 1.417 RESID 101 (S): N 124.506 124.506 122.074 2.432 RESID 101 (S): HA 4.783 4.783 4.467 0.316 RESID 101 (S): C 174.834 174.834 175.621 -0.787 RESID 101 (S): CA 55.506 55.506 58.270 -2.764 RESID 101 (S): CB 67.093 67.093 64.677 2.416 RESID 101 (S): H 9.270 9.270 8.714 0.556 RESID 102 (A): N 123.242 123.242 123.934 -0.692 RESID 102 (A): HA 3.872 3.872 4.057 -0.185 RESID 102 (A): C 179.294 179.294 178.919 0.375 RESID 102 (A): CA 55.722 55.722 55.610 0.112 RESID 102 (A): CB 17.942 17.942 18.616 -0.674 RESID 102 (A): H 9.219 9.219 9.040 0.179 RESID 103 (A): N 118.440 118.440 120.552 -2.112 RESID 103 (A): HA 4.065 4.065 4.070 -0.005 RESID 103 (A): C 181.791 181.791 179.817 1.974 RESID 103 (A): CA 55.100 55.100 54.848 0.252 RESID 103 (A): CB 18.303 18.303 18.296 0.007 RESID 103 (A): H 8.206 8.206 8.606 -0.400 RESID 104 (E): N 120.314 120.314 118.788 1.526 RESID 104 (E): HA 4.022 4.022 4.106 -0.084 RESID 104 (E): C 178.034 178.034 178.639 -0.605 RESID 104 (E): CA 59.680 59.680 58.869 0.811 RESID 104 (E): CB 28.956 28.956 29.340 -0.384 RESID 104 (E): H 7.905 7.905 8.179 -0.274 RESID 105 (L): N 119.500 119.500 121.041 -1.541 RESID 105 (L): HA 4.109 4.109 4.102 0.007 RESID 105 (L): C 178.607 178.607 178.132 0.475 RESID 105 (L): CA 58.633 58.633 58.131 0.502 RESID 105 (L): CB 42.242 42.242 42.281 -0.039 RESID 105 (L): H 8.586 8.586 7.706 0.880 RESID 106 (R): N 116.602 116.602 117.782 -1.180 RESID 106 (R): HA 3.831 3.831 3.919 -0.088 RESID 106 (R): C 178.932 178.932 178.491 0.441 RESID 106 (R): CA 60.018 60.018 59.385 0.633 RESID 106 (R): CB 30.671 30.671 29.302 1.369 RESID 106 (R): H 8.690 8.690 8.181 0.509 RESID 107 (H): N 119.516 119.516 119.227 0.289 RESID 107 (H): HA 4.199 4.199 4.321 -0.122 RESID 107 (H): C 177.974 177.974 177.636 0.338 RESID 107 (H): CA 60.144 60.144 59.630 0.514 RESID 107 (H): CB 31.385 31.385 30.148 1.237 RESID 107 (H): H 7.992 7.992 7.725 0.267 RESID 108 (V): N 119.415 119.415 119.350 0.065 RESID 108 (V): HA 3.565 3.565 3.554 0.011 RESID 108 (V): C 178.357 178.357 177.072 1.285 RESID 108 (V): CA 66.815 66.815 65.330 1.485 RESID 108 (V): CB 31.998 31.998 31.437 0.561 RESID 108 (V): H 8.770 8.770 7.473 1.297 RESID 109 (M): N 115.732 115.732 119.051 -3.319 RESID 109 (M): HA 4.244 4.244 4.098 0.146 RESID 109 (M): C 178.815 178.815 178.462 0.353 RESID 109 (M): CA 58.435 58.435 58.355 0.080 RESID 109 (M): CB 30.722 30.722 31.553 -0.831 RESID 109 (M): H 8.498 8.498 8.681 -0.183 RESID 110 (T): N 114.958 114.958 114.590 0.368 RESID 110 (T): HA 3.995 3.995 4.167 -0.172 RESID 110 (T): C 178.024 178.024 176.588 1.436 RESID 110 (T): CA 66.750 66.750 65.958 0.792 RESID 110 (T): CB 68.435 68.435 68.161 0.274 RESID 110 (T): H 7.869 7.869 7.744 0.125 RESID 111 (N): N 122.242 122.242 118.448 3.794 RESID 111 (N): HA 4.443 4.443 4.531 -0.088 RESID 111 (N): C 176.395 176.395 176.836 -0.441 RESID 111 (N): CA 55.992 55.992 55.339 0.653 RESID 111 (N): CB 38.394 38.394 38.748 -0.354 RESID 111 (N): H 7.798 7.798 7.379 0.419 RESID 112 (L): N 118.707 118.707 118.286 0.421 RESID 112 (L): HA 4.410 4.410 4.335 0.075 RESID 112 (L): C 176.732 176.732 177.398 -0.666 RESID 112 (L): CA 54.760 54.760 55.765 -1.005 RESID 112 (L): CB 41.340 41.340 42.449 -1.109 RESID 112 (L): H 7.906 7.906 7.769 0.137 RESID 113 (G): N 105.912 105.912 107.219 -1.307 RESID 113 (G): C 174.243 174.243 173.457 0.786 RESID 113 (G): CA 45.913 45.913 44.565 1.348 RESID 113 (G): H 7.646 7.646 7.537 0.109 RESID 114 (E): N 120.382 120.382 119.719 0.663 RESID 114 (E): HA 4.449 4.449 4.482 -0.033 RESID 114 (E): C 174.862 174.862 175.302 -0.440 RESID 114 (E): CA 54.226 54.226 55.506 -1.280 RESID 114 (E): CB 30.091 30.091 33.190 -3.099 RESID 114 (E): H 8.092 8.092 7.962 0.130 RESID 115 (K): N 124.202 124.202 124.519 -0.317 RESID 115 (K): HA 4.340 4.340 4.356 -0.016 RESID 115 (K): C 175.509 175.509 175.790 -0.281 RESID 115 (K): CA 55.801 55.801 55.868 -0.067 RESID 115 (K): CB 31.785 31.785 32.464 -0.679 RESID 115 (K): H 8.540 8.540 8.435 0.105 RESID 116 (L): N 125.733 125.733 126.378 -0.645 RESID 116 (L): HA 4.819 4.819 4.550 0.269 RESID 116 (L): C 177.972 177.972 176.085 1.887 RESID 116 (L): CA 53.787 53.787 54.390 -0.603 RESID 116 (L): CB 44.938 44.938 45.387 -0.449 RESID 116 (L): H 8.127 8.127 8.365 -0.238 RESID 117 (T): N 114.717 114.717 113.184 1.533 RESID 117 (T): HA 4.460 4.460 4.453 0.007 RESID 117 (T): C 175.475 175.475 175.006 0.469 RESID 117 (T): CA 60.638 60.638 59.995 0.643 RESID 117 (T): CB 70.812 70.812 70.712 0.100 RESID 117 (T): H 9.298 9.298 7.945 1.353 RESID 118 (D): N 120.800 120.800 120.242 0.558 RESID 118 (D): HA 4.238 4.238 4.397 -0.159 RESID 118 (D): C 178.667 178.667 177.576 1.091 RESID 118 (D): CA 58.058 58.058 57.372 0.686 RESID 118 (D): CB 39.564 39.564 40.632 -1.068 RESID 118 (D): H 8.872 8.872 8.763 0.109 RESID 119 (D): N 118.011 118.011 119.046 -1.035 RESID 119 (D): HA 4.418 4.418 4.538 -0.120 RESID 119 (D): C 178.662 178.662 178.026 0.636 RESID 119 (D): CA 57.108 57.108 56.749 0.359 RESID 119 (D): CB 40.316 40.316 40.988 -0.672 RESID 119 (D): H 8.311 8.311 8.295 0.016 RESID 120 (E): N 120.926 120.926 119.887 1.039 RESID 120 (E): HA 3.996 3.996 4.160 -0.164 RESID 120 (E): C 179.894 179.894 178.818 1.076 RESID 120 (E): CA 59.272 59.272 58.835 0.437 RESID 120 (E): CB 30.355 30.355 30.098 0.257 RESID 120 (E): H 7.711 7.711 7.735 -0.024 RESID 121 (V): N 120.807 120.807 119.951 0.856 RESID 121 (V): HA 3.597 3.597 3.821 -0.224 RESID 121 (V): C 177.225 177.225 176.757 0.468 RESID 121 (V): CA 66.936 66.936 64.939 1.997 RESID 121 (V): CB 31.327 31.327 32.355 -1.028 RESID 121 (V): H 8.093 8.093 8.052 0.041 RESID 122 (D): N 119.435 119.435 119.645 -0.210 RESID 122 (D): HA 4.326 4.326 4.316 0.010 RESID 122 (D): C 179.112 179.112 178.490 0.622 RESID 122 (D): CA 57.613 57.613 57.928 -0.315 RESID 122 (D): CB 40.525 40.525 40.776 -0.251 RESID 122 (D): H 7.992 7.992 7.706 0.286 RESID 123 (E): N 119.496 119.496 119.911 -0.415 RESID 123 (E): HA 4.000 4.000 4.060 -0.060 RESID 123 (E): C 177.979 177.979 178.870 -0.891 RESID 123 (E): CA 59.242 59.242 59.258 -0.016 RESID 123 (E): CB 29.471 29.471 29.514 -0.043 RESID 123 (E): H 7.959 7.959 7.629 0.330 RESID 124 (M): N 119.608 119.608 118.480 1.128 RESID 124 (M): HA 4.012 4.012 4.139 -0.127 RESID 124 (M): C 178.784 178.784 178.713 0.071 RESID 124 (M): CA 59.374 59.374 59.273 0.101 RESID 124 (M): CB 33.196 33.196 32.700 0.496 RESID 124 (M): H 7.801 7.801 7.424 0.377 RESID 125 (I): N 117.471 117.471 117.992 -0.521 RESID 125 (I): HA 3.492 3.492 3.816 -0.324 RESID 125 (I): C 177.146 177.146 177.291 -0.145 RESID 125 (I): CA 64.399 64.399 63.545 0.854 RESID 125 (I): CB 36.555 36.555 37.887 -1.332 RESID 125 (I): H 7.928 7.928 7.295 0.633 RESID 126 (R): N 118.017 118.017 118.509 -0.492 RESID 126 (R): HA 3.998 3.998 4.081 -0.083 RESID 126 (R): C 179.310 179.310 178.763 0.547 RESID 126 (R): CA 59.669 59.669 58.855 0.814 RESID 126 (R): CB 30.240 30.240 30.660 -0.419 RESID 126 (R): H 8.244 8.244 7.918 0.326 RESID 127 (E): N 115.902 115.902 118.045 -2.143 RESID 127 (E): HA 3.995 3.995 4.117 -0.122 RESID 127 (E): C 177.219 177.219 177.192 0.027 RESID 127 (E): CA 58.582 58.582 58.654 -0.072 RESID 127 (E): CB 29.841 29.841 29.397 0.444 RESID 127 (E): H 7.891 7.891 7.932 -0.041 RESID 128 (A): N 118.763 118.763 120.803 -2.040 RESID 128 (A): HA 4.450 4.450 4.423 0.027 RESID 128 (A): C 177.888 177.888 176.062 1.826 RESID 128 (A): CA 51.921 51.921 51.173 0.748 RESID 128 (A): CB 21.491 21.491 19.278 2.213 RESID 128 (A): H 7.298 7.298 7.285 0.013 RESID 129 (D): N 117.823 117.823 119.681 -1.858 RESID 129 (D): HA 4.455 4.455 5.149 -0.694 RESID 129 (D): C 175.969 175.969 175.729 0.240 RESID 129 (D): CA 54.259 54.259 53.324 0.935 RESID 129 (D): CB 40.432 40.432 41.486 -1.054 RESID 129 (D): H 7.997 7.997 7.551 0.446 RESID 130 (I): N 127.724 127.724 123.761 3.963 RESID 130 (I): HA 3.976 3.976 3.886 0.090 RESID 130 (I): C 177.720 177.720 176.770 0.950 RESID 130 (I): CA 62.755 62.755 63.511 -0.756 RESID 130 (I): CB 38.248 38.248 38.182 0.066 RESID 130 (I): H 8.408 8.408 8.529 -0.121 RESID 131 (D): N 116.998 116.998 118.287 -1.289 RESID 131 (D): HA 4.542 4.542 4.578 -0.036 RESID 131 (D): C 178.247 178.247 177.588 0.659 RESID 131 (D): CA 53.739 53.739 53.682 0.057 RESID 131 (D): CB 39.838 39.838 40.460 -0.622 RESID 131 (D): H 8.224 8.224 8.061 0.163 RESID 132 (G): N 108.645 108.645 108.246 0.399 RESID 132 (G): C 175.298 175.298 174.874 0.424 RESID 132 (G): CA 47.360 47.360 45.952 1.409 RESID 132 (G): H 7.585 7.585 8.185 -0.600 RESID 133 (D): N 120.990 120.990 118.652 2.338 RESID 133 (D): HA 4.613 4.613 4.524 0.089 RESID 133 (D): C 179.110 179.110 177.625 1.485 RESID 133 (D): CA 53.569 53.569 54.004 -0.435 RESID 133 (D): CB 40.360 40.360 41.716 -1.356 RESID 133 (D): H 8.371 8.371 8.469 -0.098 RESID 134 (G): N 115.313 115.313 108.684 6.629 RESID 134 (G): C 172.177 172.177 172.707 -0.530 RESID 134 (G): CA 46.050 46.050 44.971 1.079 RESID 134 (G): H 10.474 10.474 7.928 2.546 RESID 135 (H): N 116.095 116.095 116.641 -0.546 RESID 135 (H): HA 5.049 5.049 4.936 0.113 RESID 135 (H): C 174.742 174.742 172.904 1.838 RESID 135 (H): CA 54.109 54.109 55.010 -0.901 RESID 135 (H): CB 34.766 34.766 33.813 0.953 RESID 135 (H): H 8.299 8.299 8.298 0.001 RESID 136 (I): N 124.511 124.511 118.494 6.017 RESID 136 (I): HA 5.168 5.168 4.831 0.337 RESID 136 (I): C 175.993 175.993 175.325 0.668 RESID 136 (I): CA 59.892 59.892 60.251 -0.359 RESID 136 (I): CB 39.390 39.390 40.442 -1.052 RESID 136 (I): H 9.286 9.286 8.567 0.719 RESID 137 (N): N 129.252 129.252 123.690 5.562 RESID 137 (N): HA 5.436 5.436 5.343 0.093 RESID 137 (N): C 175.376 175.376 176.037 -0.661 RESID 137 (N): CA 51.057 51.057 51.866 -0.809 RESID 137 (N): CB 37.942 37.942 41.399 -3.457 RESID 137 (N): H 9.478 9.478 8.887 0.591 RESID 138 (Y): N 119.148 119.148 121.483 -2.335 RESID 138 (Y): HA 3.507 3.507 4.159 -0.652 RESID 138 (Y): C 176.123 176.123 177.610 -1.487 RESID 138 (Y): CA 62.760 62.760 62.490 0.270 RESID 138 (Y): CB 37.477 37.477 38.413 -0.936 RESID 138 (Y): H 8.673 8.673 9.011 -0.338 RESID 139 (E): N 118.718 118.718 118.443 0.275 RESID 139 (E): HA 3.662 3.662 3.860 -0.198 RESID 139 (E): C 180.434 180.434 178.796 1.638 RESID 139 (E): CA 60.112 60.112 60.400 -0.288 RESID 139 (E): CB 29.048 29.048 28.908 0.140 RESID 139 (E): H 8.079 8.079 8.970 -0.891 RESID 140 (E): N 119.561 119.561 119.996 -0.435 RESID 140 (E): HA 3.994 3.994 4.110 -0.116 RESID 140 (E): C 179.295 179.295 178.803 0.492 RESID 140 (E): CA 58.304 58.304 59.151 -0.848 RESID 140 (E): CB 29.903 29.903 29.309 0.594 RESID 140 (E): H 8.814 8.814 8.493 0.321 RESID 141 (F): N 124.341 124.341 120.634 3.707 RESID 141 (F): HA 3.968 3.968 4.127 -0.159 RESID 141 (F): C 176.525 176.525 177.334 -0.809 RESID 141 (F): CA 61.505 61.505 61.836 -0.331 RESID 141 (F): CB 39.916 39.916 39.348 0.568 RESID 141 (F): H 8.944 8.944 8.133 0.811 RESID 142 (V): N 119.442 119.442 118.881 0.561 RESID 142 (V): HA 3.096 3.096 3.572 -0.476 RESID 142 (V): C 177.697 177.697 178.108 -0.411 RESID 142 (V): CA 67.281 67.281 66.627 0.654 RESID 142 (V): CB 31.595 31.595 31.118 0.477 RESID 142 (V): H 8.525 8.525 7.592 0.933 RESID 143 (R): N 116.201 116.201 118.285 -2.084 RESID 143 (R): HA 3.910 3.910 4.036 -0.126 RESID 143 (R): C 178.643 178.643 177.907 0.736 RESID 143 (R): CA 58.981 58.981 58.581 0.399 RESID 143 (R): CB 29.859 29.859 29.686 0.173 RESID 143 (R): H 7.318 7.318 7.818 -0.500 RESID 144 (M): N 117.446 117.446 118.098 -0.652 RESID 144 (M): HA 4.108 4.108 3.948 0.160 RESID 144 (M): C 177.259 177.259 178.034 -0.775 RESID 144 (M): CA 57.831 57.831 58.942 -1.111 RESID 144 (M): CB 33.121 33.121 32.733 0.389 RESID 144 (M): H 7.563 7.563 7.970 -0.407 RESID 145 (M): N 116.143 116.143 117.075 -0.932 RESID 145 (M): HA 4.265 4.265 4.168 0.097 RESID 145 (M): C 177.751 177.751 177.791 -0.040 RESID 145 (M): CA 55.510 55.510 58.240 -2.730 RESID 145 (M): CB 31.898 31.898 32.345 -0.447 RESID 145 (M): H 7.684 7.684 7.631 0.053 RESID 146 (V): N 114.592 114.592 111.111 3.481 RESID 146 (V): HA 4.257 4.257 4.406 -0.149 RESID 146 (V): C 176.320 176.320 175.696 0.624 RESID 146 (V): CA 61.800 61.800 61.043 0.757 RESID 146 (V): CB 32.293 32.293 31.140 1.153 RESID 146 (V): H 7.771 7.771 7.459 0.312 RESID 147 (S): N 118.964 118.964 118.273 0.691 RESID 147 (S): HA 4.386 4.386 4.488 -0.102 RESID 147 (S): C 173.437 173.437 173.555 -0.118 RESID 147 (S): CA 58.924 58.924 58.403 0.521 RESID 147 (S): CB 63.615 63.615 64.631 -1.016 RESID 147 (S): H 7.725 7.725 7.673 0.052 N HA C CA CB H RESID 78 (E): 1.859 -0.104 -1.003 -0.058 -0.824 -0.028 RESID 79 (Q): 0.270 0.151 -1.551 -2.296 1.264 -0.052 RESID 80 (D): 2.187 0.035 -0.934 -1.103 0.744 -0.227 RESID 81 (S): 0.548 0.060 0.096 -0.046 1.043 0.728 RESID 82 (E): 0.726 0.252 -0.778 -1.176 0.169 0.793 RESID 83 (E): 1.475 -0.105 0.431 0.726 -0.197 0.180 RESID 84 (E): -0.298 -0.059 -0.288 0.787 -0.680 0.072 RESID 85 (L): 0.752 0.290 0.215 0.115 0.399 -0.828 RESID 86 (I): 1.981 -0.003 0.796 0.519 0.199 0.590 RESID 87 (E): -0.744 -0.044 0.887 -0.050 -0.147 -0.410 RESID 88 (A): -0.759 -0.359 -0.875 0.522 -0.905 0.522 RESID 89 (F): 0.113 -0.954 -0.459 0.719 0.187 0.915 RESID 90 (K): -3.584 -0.259 -0.024 -0.731 0.638 0.129 RESID 91 (V): 3.495 -0.531 -1.121 0.537 -0.801 -0.075 RESID 92 (F): -3.011 -0.161 -0.824 -0.376 1.282 -1.191 RESID 93 (D): -3.684 -0.496 1.433 -2.906 -2.056 -0.267 RESID 94 (R): 1.034 -0.230 0.542 1.319 0.401 -0.537 RESID 95 (D): -0.852 0.010 0.603 -0.883 -0.815 0.453 RESID 96 (G): -0.383 ----- -0.070 1.252 ----- -0.270 RESID 97 (N): 0.841 -0.169 -0.113 0.480 -1.146 0.036 RESID 98 (G): 6.398 ----- -0.293 -0.090 ----- 2.219 RESID 99 (L): -0.588 -0.588 -0.770 -0.433 0.994 -0.101 RESID 100 (I): 6.269 0.415 -0.083 0.661 2.045 1.417 RESID 101 (S): 2.432 0.316 -0.787 -2.764 2.416 0.556 RESID 102 (A): -0.692 -0.185 0.375 0.112 -0.674 0.179 RESID 103 (A): -2.112 -0.005 1.974 0.252 0.007 -0.400 RESID 104 (E): 1.526 -0.084 -0.605 0.811 -0.384 -0.274 RESID 105 (L): -1.541 0.007 0.475 0.502 -0.039 0.880 RESID 106 (R): -1.180 -0.088 0.441 0.633 1.369 0.509 RESID 107 (H): 0.289 -0.122 0.338 0.514 1.237 0.267 RESID 108 (V): 0.065 0.011 1.285 1.485 0.561 1.297 RESID 109 (M): -3.319 0.146 0.353 0.080 -0.831 -0.183 RESID 110 (T): 0.368 -0.172 1.436 0.792 0.274 0.125 RESID 111 (N): 3.794 -0.088 -0.441 0.653 -0.354 0.419 RESID 112 (L): 0.421 0.075 -0.666 -1.005 -1.109 0.137 RESID 113 (G): -1.307 ----- 0.786 1.348 ----- 0.109 RESID 114 (E): 0.663 -0.033 -0.440 -1.280 -3.099 0.130 RESID 115 (K): -0.317 -0.016 -0.281 -0.067 -0.679 0.105 RESID 116 (L): -0.645 0.269 1.887 -0.603 -0.449 -0.238 RESID 117 (T): 1.533 0.007 0.469 0.643 0.100 1.353 RESID 118 (D): 0.558 -0.159 1.091 0.686 -1.068 0.109 RESID 119 (D): -1.035 -0.120 0.636 0.359 -0.672 0.016 RESID 120 (E): 1.039 -0.164 1.076 0.437 0.257 -0.024 RESID 121 (V): 0.856 -0.224 0.468 1.997 -1.028 0.041 RESID 122 (D): -0.210 0.010 0.622 -0.315 -0.251 0.286 RESID 123 (E): -0.415 -0.060 -0.891 -0.016 -0.043 0.330 RESID 124 (M): 1.128 -0.127 0.071 0.101 0.496 0.377 RESID 125 (I): -0.521 -0.324 -0.145 0.854 -1.332 0.633 RESID 126 (R): -0.492 -0.083 0.547 0.814 -0.419 0.326 RESID 127 (E): -2.143 -0.122 0.027 -0.072 0.444 -0.041 RESID 128 (A): -2.040 0.027 1.826 0.748 2.213 0.013 RESID 129 (D): -1.858 -0.694 0.240 0.935 -1.054 0.446 RESID 130 (I): 3.963 0.090 0.950 -0.756 0.066 -0.121 RESID 131 (D): -1.289 -0.036 0.659 0.057 -0.622 0.163 RESID 132 (G): 0.399 ----- 0.424 1.409 ----- -0.600 RESID 133 (D): 2.338 0.089 1.485 -0.435 -1.356 -0.098 RESID 134 (G): 6.629 ----- -0.530 1.079 ----- 2.546 RESID 135 (H): -0.546 0.113 1.838 -0.901 0.953 0.001 RESID 136 (I): 6.017 0.337 0.668 -0.359 -1.052 0.719 RESID 137 (N): 5.562 0.093 -0.661 -0.809 -3.457 0.591 RESID 138 (Y): -2.335 -0.652 -1.487 0.270 -0.936 -0.338 RESID 139 (E): 0.275 -0.198 1.638 -0.288 0.140 -0.891 RESID 140 (E): -0.435 -0.116 0.492 -0.848 0.594 0.321 RESID 141 (F): 3.707 -0.159 -0.809 -0.331 0.568 0.811 RESID 142 (V): 0.561 -0.476 -0.411 0.654 0.477 0.933 RESID 143 (R): -2.084 -0.126 0.736 0.399 0.173 -0.500 RESID 144 (M): -0.652 0.160 -0.775 -1.111 0.389 -0.407 RESID 145 (M): -0.932 0.097 -0.040 -2.730 -0.447 0.053 RESID 146 (V): 3.481 -0.149 0.624 0.757 1.153 0.312 RESID 147 (S): 0.691 -0.102 -0.118 0.521 -1.016 0.052 DATA CS_STAT_INFO N RMS: 2.347 ppm Count: 70 Average Difference: -0.489 +/- 2.312 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 76 Average Difference: 0.041 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.853 ppm Count: 71 Average Difference: -0.187 +/- 0.838 ppm DATA CS_STAT_INFO CA RMS: 0.971 ppm Count: 71 Average Difference: -0.030 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 1.062 ppm Count: 66 Average Difference: 0.095 +/- 1.065 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 70 Average Difference: -0.216 +/- 0.622 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 77 (K): HA 4.355 4.355 4.427 -0.072 RESID 77 (K): C 176.202 176.202 175.428 0.774 RESID 77 (K): CA 56.379 56.379 56.681 -0.302 RESID 77 (K): CB 32.944 32.944 33.259 -0.315 RESID 78 (E): N 123.146 123.146 122.961 0.185 RESID 78 (E): HA 4.234 4.234 4.367 -0.133 RESID 78 (E): C 176.521 176.521 177.868 -1.347 RESID 78 (E): CA 57.084 57.084 58.440 -1.356 RESID 78 (E): CB 29.974 29.974 30.406 -0.432 RESID 78 (E): H 8.747 8.747 8.734 0.013 RESID 79 (Q): N 120.488 120.488 119.367 1.121 RESID 79 (Q): HA 4.336 4.336 4.015 0.321 RESID 79 (Q): C 175.676 175.676 177.514 -1.838 RESID 79 (Q): CA 56.033 56.033 58.744 -2.711 RESID 79 (Q): CB 29.556 29.556 28.387 1.169 RESID 79 (Q): H 8.432 8.432 8.626 -0.194 RESID 80 (D): N 121.743 121.743 118.158 3.585 RESID 80 (D): HA 4.654 4.654 4.589 0.065 RESID 80 (D): C 176.282 176.282 177.166 -0.884 RESID 80 (D): CA 54.536 54.536 55.872 -1.336 RESID 80 (D): CB 41.280 41.280 40.408 0.872 RESID 80 (D): H 8.406 8.406 8.502 -0.096 RESID 81 (S): N 116.240 116.240 115.510 0.730 RESID 81 (S): HA 4.501 4.501 4.468 0.033 RESID 81 (S): C 175.181 175.181 174.932 0.249 RESID 81 (S): CA 58.553 58.553 58.630 -0.077 RESID 81 (S): CB 64.017 64.017 63.062 0.955 RESID 81 (S): H 8.381 8.381 8.141 0.240 RESID 82 (E): N 123.005 123.005 122.990 0.015 RESID 82 (E): HA 4.224 4.224 3.936 0.288 RESID 82 (E): C 177.429 177.429 178.267 -0.838 RESID 82 (E): CA 58.624 58.624 60.121 -1.497 RESID 82 (E): CB 29.652 29.652 29.521 0.131 RESID 82 (E): H 8.635 8.635 7.747 0.888 RESID 83 (E): N 118.813 118.813 117.105 1.708 RESID 83 (E): HA 4.065 4.065 4.137 -0.072 RESID 83 (E): C 178.511 178.511 178.657 -0.146 RESID 83 (E): CA 59.436 59.436 58.921 0.515 RESID 83 (E): CB 29.487 29.487 29.286 0.201 RESID 83 (E): H 8.436 8.436 8.459 -0.023 RESID 84 (E): N 118.916 118.916 119.617 -0.701 RESID 84 (E): HA 4.228 4.228 4.330 -0.102 RESID 84 (E): C 178.869 178.869 178.799 0.070 RESID 84 (E): CA 59.003 59.003 58.303 0.700 RESID 84 (E): CB 29.997 29.997 30.514 -0.517 RESID 84 (E): H 8.132 8.132 8.014 0.118 RESID 85 (L): N 121.056 121.056 120.568 0.488 RESID 85 (L): HA 4.325 4.325 4.071 0.254 RESID 85 (L): C 178.906 178.906 179.138 -0.232 RESID 85 (L): CA 57.921 57.921 57.996 -0.075 RESID 85 (L): CB 41.983 41.983 41.718 0.265 RESID 85 (L): H 8.027 8.027 8.816 -0.789 RESID 86 (I): N 121.050 121.050 119.209 1.841 RESID 86 (I): HA 3.825 3.825 3.760 0.065 RESID 86 (I): C 178.159 178.159 177.333 0.826 RESID 86 (I): CA 64.848 64.848 65.050 -0.202 RESID 86 (I): CB 38.148 38.148 38.030 0.118 RESID 86 (I): H 8.230 8.230 7.937 0.293 RESID 87 (E): N 118.341 118.341 119.087 -0.746 RESID 87 (E): HA 4.012 4.012 4.004 0.008 RESID 87 (E): C 179.183 179.183 178.675 0.508 RESID 87 (E): CA 59.078 59.078 59.753 -0.675 RESID 87 (E): CB 29.369 29.369 29.305 0.063 RESID 87 (E): H 7.718 7.718 7.816 -0.098 RESID 88 (A): N 121.292 121.292 122.148 -0.856 RESID 88 (A): HA 3.880 3.880 4.253 -0.373 RESID 88 (A): C 178.594 178.594 179.613 -1.019 RESID 88 (A): CA 55.200 55.200 54.681 0.519 RESID 88 (A): CB 17.291 17.291 18.137 -0.846 RESID 88 (A): H 8.038 8.038 7.446 0.592 RESID 89 (F): N 118.869 118.869 119.676 -0.807 RESID 89 (F): HA 2.974 2.974 3.622 -0.648 RESID 89 (F): C 176.920 176.920 177.367 -0.447 RESID 89 (F): CA 62.274 62.274 61.594 0.679 RESID 89 (F): CB 39.238 39.238 38.931 0.307 RESID 89 (F): H 8.442 8.442 7.817 0.625 RESID 90 (K): N 114.673 114.673 118.503 -3.830 RESID 90 (K): HA 3.826 3.826 3.908 -0.082 RESID 90 (K): C 178.143 178.143 178.264 -0.121 RESID 90 (K): CA 58.993 58.993 59.809 -0.816 RESID 90 (K): CB 32.835 32.835 32.265 0.570 RESID 90 (K): H 7.651 7.651 7.427 0.224 RESID 91 (V): N 118.655 118.655 117.275 1.380 RESID 91 (V): HA 3.289 3.289 3.688 -0.399 RESID 91 (V): C 176.506 176.506 177.921 -1.415 RESID 91 (V): CA 65.581 65.581 65.744 -0.163 RESID 91 (V): CB 30.954 30.954 31.850 -0.896 RESID 91 (V): H 7.289 7.289 7.434 -0.145 RESID 92 (F): N 115.100 115.100 118.008 -2.908 RESID 92 (F): HA 4.131 4.131 4.209 -0.078 RESID 92 (F): C 175.735 175.735 176.783 -1.048 RESID 92 (F): CA 60.560 60.560 60.029 0.531 RESID 92 (F): CB 40.660 40.660 39.075 1.585 RESID 92 (F): H 6.788 6.788 8.018 -1.230 RESID 93 (D): N 115.789 115.789 119.342 -3.553 RESID 93 (D): HA 4.508 4.508 4.596 -0.088 RESID 93 (D): C 177.583 177.583 177.380 0.203 RESID 93 (D): CA 51.872 51.872 53.574 -1.702 RESID 93 (D): CB 38.448 38.448 39.671 -1.223 RESID 93 (D): H 7.720 7.720 7.946 -0.226 RESID 94 (R): N 124.129 124.129 124.714 -0.585 RESID 94 (R): HA 3.817 3.817 3.992 -0.175 RESID 94 (R): C 178.022 178.022 177.507 0.515 RESID 94 (R): CA 59.454 59.454 58.477 0.977 RESID 94 (R): CB 30.867 30.867 30.301 0.566 RESID 94 (R): H 7.511 7.511 7.818 -0.307 RESID 95 (D): N 113.762 113.762 116.412 -2.650 RESID 95 (D): HA 4.531 4.531 4.434 0.097 RESID 95 (D): C 177.952 177.952 176.946 1.006 RESID 95 (D): CA 53.019 53.019 54.545 -1.526 RESID 95 (D): CB 39.675 39.675 41.067 -1.392 RESID 95 (D): H 8.278 8.278 7.835 0.443 RESID 96 (G): N 108.646 108.646 108.308 0.338 RESID 96 (G): C 175.040 175.040 175.143 -0.103 RESID 96 (G): CA 47.097 47.097 46.014 1.083 RESID 96 (G): H 7.745 7.745 7.767 -0.022 RESID 97 (N): N 119.389 119.389 117.487 1.902 RESID 97 (N): HA 4.611 4.611 4.714 -0.103 RESID 97 (N): C 176.101 176.101 176.560 -0.459 RESID 97 (N): CA 52.563 52.563 52.962 -0.399 RESID 97 (N): CB 37.775 37.775 39.449 -1.674 RESID 97 (N): H 8.202 8.202 7.741 0.461 RESID 98 (G): N 113.536 113.536 107.958 5.578 RESID 98 (G): C 172.995 172.995 173.125 -0.130 RESID 98 (G): CA 45.281 45.281 45.010 0.271 RESID 98 (G): H 10.849 10.849 8.505 2.344 RESID 99 (L): N 119.091 119.091 120.816 -1.725 RESID 99 (L): HA 4.885 4.885 5.038 -0.153 RESID 99 (L): C 175.779 175.779 176.249 -0.470 RESID 99 (L): CA 52.679 52.679 54.171 -1.492 RESID 99 (L): CB 46.301 46.301 43.950 2.352 RESID 99 (L): H 7.491 7.491 7.715 -0.224 RESID 100 (I): N 128.255 128.255 124.677 3.578 RESID 100 (I): HA 4.708 4.708 4.487 0.221 RESID 100 (I): C 175.828 175.828 175.442 0.386 RESID 100 (I): CA 61.451 61.451 60.607 0.844 RESID 100 (I): CB 38.773 38.773 40.450 -1.677 RESID 100 (I): H 9.961 9.961 8.658 1.303 RESID 101 (S): N 124.506 124.506 120.129 4.377 RESID 101 (S): HA 4.783 4.783 4.753 0.030 RESID 101 (S): C 174.834 174.834 175.251 -0.417 RESID 101 (S): CA 55.506 55.506 56.235 -0.729 RESID 101 (S): CB 67.093 67.093 65.448 1.645 RESID 101 (S): H 9.270 9.270 8.595 0.675 RESID 102 (A): N 123.242 123.242 123.718 -0.476 RESID 102 (A): HA 3.872 3.872 4.087 -0.215 RESID 102 (A): C 179.294 179.294 179.191 0.103 RESID 102 (A): CA 55.722 55.722 55.483 0.238 RESID 102 (A): CB 17.942 17.942 18.437 -0.495 RESID 102 (A): H 9.219 9.219 8.905 0.314 RESID 103 (A): N 118.440 118.440 120.770 -2.330 RESID 103 (A): HA 4.065 4.065 4.074 -0.009 RESID 103 (A): C 181.791 181.791 179.522 2.269 RESID 103 (A): CA 55.100 55.100 54.648 0.452 RESID 103 (A): CB 18.303 18.303 18.507 -0.204 RESID 103 (A): H 8.206 8.206 8.162 0.044 RESID 104 (E): N 120.314 120.314 118.043 2.271 RESID 104 (E): HA 4.022 4.022 4.013 0.009 RESID 104 (E): C 178.034 178.034 178.326 -0.292 RESID 104 (E): CA 59.680 59.680 58.694 0.986 RESID 104 (E): CB 28.956 28.956 29.296 -0.340 RESID 104 (E): H 7.905 7.905 7.910 -0.005 RESID 105 (L): N 119.500 119.500 121.032 -1.532 RESID 105 (L): HA 4.109 4.109 4.106 0.003 RESID 105 (L): C 178.607 178.607 177.930 0.677 RESID 105 (L): CA 58.633 58.633 58.562 0.071 RESID 105 (L): CB 42.242 42.242 42.260 -0.018 RESID 105 (L): H 8.586 8.586 7.830 0.756 RESID 106 (R): N 116.602 116.602 118.183 -1.581 RESID 106 (R): HA 3.831 3.831 3.989 -0.158 RESID 106 (R): C 178.932 178.932 178.450 0.482 RESID 106 (R): CA 60.018 60.018 59.052 0.966 RESID 106 (R): CB 30.671 30.671 29.046 1.625 RESID 106 (R): H 8.690 8.690 7.993 0.697 RESID 107 (H): N 119.516 119.516 119.114 0.402 RESID 107 (H): HA 4.199 4.199 4.340 -0.141 RESID 107 (H): C 177.974 177.974 177.421 0.553 RESID 107 (H): CA 60.144 60.144 60.070 0.074 RESID 107 (H): CB 31.385 31.385 30.181 1.204 RESID 107 (H): H 7.992 7.992 7.800 0.192 RESID 108 (V): N 119.415 119.415 119.576 -0.161 RESID 108 (V): HA 3.565 3.565 3.818 -0.253 RESID 108 (V): C 178.357 178.357 176.942 1.415 RESID 108 (V): CA 66.815 66.815 64.752 2.063 RESID 108 (V): CB 31.998 31.998 31.426 0.572 RESID 108 (V): H 8.770 8.770 7.188 1.582 RESID 109 (M): N 115.732 115.732 119.474 -3.742 RESID 109 (M): HA 4.244 4.244 4.128 0.116 RESID 109 (M): C 178.815 178.815 178.465 0.350 RESID 109 (M): CA 58.435 58.435 59.287 -0.852 RESID 109 (M): CB 30.722 30.722 31.819 -1.097 RESID 109 (M): H 8.498 8.498 8.570 -0.072 RESID 110 (T): N 114.958 114.958 113.787 1.171 RESID 110 (T): HA 3.995 3.995 4.170 -0.175 RESID 110 (T): C 178.024 178.024 176.665 1.359 RESID 110 (T): CA 66.750 66.750 65.949 0.801 RESID 110 (T): CB 68.435 68.435 68.731 -0.296 RESID 110 (T): H 7.869 7.869 7.829 0.040 RESID 111 (N): N 122.242 122.242 118.296 3.946 RESID 111 (N): HA 4.443 4.443 4.524 -0.081 RESID 111 (N): C 176.395 176.395 177.294 -0.899 RESID 111 (N): CA 55.992 55.992 55.666 0.326 RESID 111 (N): CB 38.394 38.394 38.538 -0.144 RESID 111 (N): H 7.798 7.798 7.585 0.213 RESID 112 (L): N 118.707 118.707 118.230 0.477 RESID 112 (L): HA 4.410 4.410 4.213 0.197 RESID 112 (L): C 176.732 176.732 177.699 -0.967 RESID 112 (L): CA 54.760 54.760 55.780 -1.020 RESID 112 (L): CB 41.340 41.340 42.106 -0.766 RESID 112 (L): H 7.906 7.906 7.927 -0.021 RESID 113 (G): N 105.912 105.912 106.698 -0.786 RESID 113 (G): C 174.243 174.243 173.509 0.734 RESID 113 (G): CA 45.913 45.913 44.549 1.364 RESID 113 (G): H 7.646 7.646 7.517 0.129 RESID 114 (E): N 120.382 120.382 119.649 0.733 RESID 114 (E): HA 4.449 4.449 4.503 -0.054 RESID 114 (E): C 174.862 174.862 174.876 -0.014 RESID 114 (E): CA 54.226 54.226 55.804 -1.578 RESID 114 (E): CB 30.091 30.091 33.766 -3.675 RESID 114 (E): H 8.092 8.092 7.972 0.120 RESID 115 (K): N 124.202 124.202 125.178 -0.976 RESID 115 (K): HA 4.340 4.340 4.439 -0.099 RESID 115 (K): C 175.509 175.509 175.631 -0.122 RESID 115 (K): CA 55.801 55.801 55.997 -0.196 RESID 115 (K): CB 31.785 31.785 32.754 -0.969 RESID 115 (K): H 8.540 8.540 8.403 0.137 RESID 116 (L): N 125.733 125.733 125.542 0.191 RESID 116 (L): HA 4.819 4.819 4.652 0.167 RESID 116 (L): C 177.972 177.972 177.059 0.913 RESID 116 (L): CA 53.787 53.787 53.106 0.680 RESID 116 (L): CB 44.938 44.938 44.731 0.207 RESID 116 (L): H 8.127 8.127 8.493 -0.366 RESID 117 (T): N 114.717 114.717 112.837 1.880 RESID 117 (T): HA 4.460 4.460 4.444 0.016 RESID 117 (T): C 175.475 175.475 175.021 0.454 RESID 117 (T): CA 60.638 60.638 60.677 -0.039 RESID 117 (T): CB 70.812 70.812 70.526 0.285 RESID 117 (T): H 9.298 9.298 8.092 1.206 RESID 118 (D): N 120.800 120.800 120.564 0.236 RESID 118 (D): HA 4.238 4.238 4.321 -0.083 RESID 118 (D): C 178.667 178.667 178.305 0.362 RESID 118 (D): CA 58.058 58.058 57.881 0.177 RESID 118 (D): CB 39.564 39.564 40.639 -1.075 RESID 118 (D): H 8.872 8.872 8.754 0.118 RESID 119 (D): N 118.011 118.011 117.735 0.276 RESID 119 (D): HA 4.418 4.418 4.481 -0.063 RESID 119 (D): C 178.662 178.662 178.633 0.029 RESID 119 (D): CA 57.108 57.108 57.184 -0.076 RESID 119 (D): CB 40.316 40.316 40.768 -0.452 RESID 119 (D): H 8.311 8.311 8.651 -0.340 RESID 120 (E): N 120.926 120.926 120.388 0.538 RESID 120 (E): HA 3.996 3.996 4.091 -0.095 RESID 120 (E): C 179.894 179.894 179.213 0.681 RESID 120 (E): CA 59.272 59.272 59.200 0.072 RESID 120 (E): CB 30.355 30.355 29.684 0.671 RESID 120 (E): H 7.711 7.711 7.552 0.159 RESID 121 (V): N 120.807 120.807 119.516 1.291 RESID 121 (V): HA 3.597 3.597 3.669 -0.072 RESID 121 (V): C 177.225 177.225 177.808 -0.583 RESID 121 (V): CA 66.936 66.936 67.282 -0.346 RESID 121 (V): CB 31.327 31.327 31.737 -0.410 RESID 121 (V): H 8.093 8.093 8.164 -0.071 RESID 122 (D): N 119.435 119.435 120.110 -0.675 RESID 122 (D): HA 4.326 4.326 4.259 0.067 RESID 122 (D): C 179.112 179.112 178.592 0.520 RESID 122 (D): CA 57.613 57.613 57.823 -0.210 RESID 122 (D): CB 40.525 40.525 40.614 -0.089 RESID 122 (D): H 7.992 7.992 7.968 0.024 RESID 123 (E): N 119.496 119.496 118.817 0.679 RESID 123 (E): HA 4.000 4.000 4.103 -0.103 RESID 123 (E): C 177.979 177.979 178.926 -0.947 RESID 123 (E): CA 59.242 59.242 58.765 0.477 RESID 123 (E): CB 29.471 29.471 29.710 -0.239 RESID 123 (E): H 7.959 7.959 7.946 0.013 RESID 124 (M): N 119.608 119.608 119.757 -0.149 RESID 124 (M): HA 4.012 4.012 4.239 -0.227 RESID 124 (M): C 178.784 178.784 178.169 0.615 RESID 124 (M): CA 59.374 59.374 58.790 0.584 RESID 124 (M): CB 33.196 33.196 32.901 0.295 RESID 124 (M): H 7.801 7.801 7.868 -0.067 RESID 125 (I): N 117.471 117.471 119.698 -2.227 RESID 125 (I): HA 3.492 3.492 3.796 -0.304 RESID 125 (I): C 177.146 177.146 178.357 -1.211 RESID 125 (I): CA 64.399 64.399 63.708 0.691 RESID 125 (I): CB 36.555 36.555 36.320 0.235 RESID 125 (I): H 7.928 7.928 8.150 -0.222 RESID 126 (R): N 118.017 118.017 119.117 -1.100 RESID 126 (R): HA 3.998 3.998 4.076 -0.078 RESID 126 (R): C 179.310 179.310 178.163 1.147 RESID 126 (R): CA 59.669 59.669 59.504 0.165 RESID 126 (R): CB 30.240 30.240 30.120 0.120 RESID 126 (R): H 8.244 8.244 7.760 0.484 RESID 127 (E): N 115.902 115.902 117.445 -1.543 RESID 127 (E): HA 3.995 3.995 4.177 -0.182 RESID 127 (E): C 177.219 177.219 177.474 -0.255 RESID 127 (E): CA 58.582 58.582 58.436 0.146 RESID 127 (E): CB 29.841 29.841 30.022 -0.181 RESID 127 (E): H 7.891 7.891 7.611 0.280 RESID 128 (A): N 118.763 118.763 119.921 -1.158 RESID 128 (A): HA 4.450 4.450 4.334 0.116 RESID 128 (A): C 177.888 177.888 177.504 0.384 RESID 128 (A): CA 51.921 51.921 52.907 -0.986 RESID 128 (A): CB 21.491 21.491 19.951 1.540 RESID 128 (A): H 7.298 7.298 7.499 -0.201 RESID 129 (D): N 117.823 117.823 120.802 -2.979 RESID 129 (D): HA 4.455 4.455 4.793 -0.338 RESID 129 (D): C 175.969 175.969 177.360 -1.391 RESID 129 (D): CA 54.259 54.259 53.419 0.841 RESID 129 (D): CB 40.432 40.432 39.514 0.918 RESID 129 (D): H 7.997 7.997 8.438 -0.441 RESID 130 (I): N 127.724 127.724 125.142 2.582 RESID 130 (I): HA 3.976 3.976 3.817 0.159 RESID 130 (I): C 177.720 177.720 177.089 0.631 RESID 130 (I): CA 62.755 62.755 63.554 -0.799 RESID 130 (I): CB 38.248 38.248 38.070 0.178 RESID 130 (I): H 8.408 8.408 8.037 0.371 RESID 131 (D): N 116.998 116.998 119.957 -2.959 RESID 131 (D): HA 4.542 4.542 4.503 0.039 RESID 131 (D): C 178.247 178.247 177.328 0.919 RESID 131 (D): CA 53.739 53.739 54.935 -1.196 RESID 131 (D): CB 39.838 39.838 41.070 -1.232 RESID 131 (D): H 8.224 8.224 7.874 0.350 RESID 132 (G): N 108.645 108.645 107.146 1.499 RESID 132 (G): C 175.298 175.298 174.651 0.647 RESID 132 (G): CA 47.360 47.360 45.902 1.458 RESID 132 (G): H 7.585 7.585 7.795 -0.210 RESID 133 (D): N 120.990 120.990 119.767 1.223 RESID 133 (D): HA 4.613 4.613 4.790 -0.177 RESID 133 (D): C 179.110 179.110 177.047 2.063 RESID 133 (D): CA 53.569 53.569 53.984 -0.415 RESID 133 (D): CB 40.360 40.360 41.941 -1.581 RESID 133 (D): H 8.371 8.371 8.134 0.237 RESID 134 (G): N 115.313 115.313 107.325 7.988 RESID 134 (G): C 172.177 172.177 172.680 -0.503 RESID 134 (G): CA 46.050 46.050 45.182 0.868 RESID 134 (G): H 10.474 10.474 8.178 2.296 RESID 135 (H): N 116.095 116.095 119.348 -3.253 RESID 135 (H): HA 5.049 5.049 5.263 -0.214 RESID 135 (H): C 174.742 174.742 175.076 -0.334 RESID 135 (H): CA 54.109 54.109 55.425 -1.316 RESID 135 (H): CB 34.766 34.766 31.655 3.111 RESID 135 (H): H 8.299 8.299 7.827 0.472 RESID 136 (I): N 124.511 124.511 125.076 -0.565 RESID 136 (I): HA 5.168 5.168 4.469 0.699 RESID 136 (I): C 175.993 175.993 175.755 0.238 RESID 136 (I): CA 59.892 59.892 61.809 -1.917 RESID 136 (I): CB 39.390 39.390 38.749 0.641 RESID 136 (I): H 9.286 9.286 8.931 0.355 RESID 137 (N): N 129.252 129.252 122.895 6.357 RESID 137 (N): HA 5.436 5.436 5.381 0.055 RESID 137 (N): C 175.376 175.376 175.939 -0.563 RESID 137 (N): CA 51.057 51.057 51.748 -0.691 RESID 137 (N): CB 37.942 37.942 41.586 -3.644 RESID 137 (N): H 9.478 9.478 8.606 0.872 RESID 138 (Y): N 119.148 119.148 120.293 -1.145 RESID 138 (Y): HA 3.507 3.507 3.276 0.231 RESID 138 (Y): C 176.123 176.123 177.357 -1.234 RESID 138 (Y): CA 62.760 62.760 60.438 2.322 RESID 138 (Y): CB 37.477 37.477 38.105 -0.628 RESID 138 (Y): H 8.673 8.673 8.606 0.067 RESID 139 (E): N 118.718 118.718 118.774 -0.056 RESID 139 (E): HA 3.662 3.662 3.959 -0.297 RESID 139 (E): C 180.434 180.434 178.647 1.787 RESID 139 (E): CA 60.112 60.112 59.744 0.368 RESID 139 (E): CB 29.048 29.048 29.085 -0.037 RESID 139 (E): H 8.079 8.079 8.821 -0.742 RESID 140 (E): N 119.561 119.561 118.985 0.576 RESID 140 (E): HA 3.994 3.994 4.146 -0.152 RESID 140 (E): C 179.295 179.295 178.382 0.913 RESID 140 (E): CA 58.304 58.304 58.743 -0.439 RESID 140 (E): CB 29.903 29.903 29.576 0.327 RESID 140 (E): H 8.814 8.814 8.586 0.228 RESID 141 (F): N 124.341 124.341 120.875 3.466 RESID 141 (F): HA 3.968 3.968 4.250 -0.282 RESID 141 (F): C 176.525 176.525 176.885 -0.360 RESID 141 (F): CA 61.505 61.505 61.344 0.161 RESID 141 (F): CB 39.916 39.916 39.637 0.279 RESID 141 (F): H 8.944 8.944 8.132 0.812 RESID 142 (V): N 119.442 119.442 115.642 3.800 RESID 142 (V): HA 3.096 3.096 3.525 -0.429 RESID 142 (V): C 177.697 177.697 177.709 -0.012 RESID 142 (V): CA 67.281 67.281 65.923 1.358 RESID 142 (V): CB 31.595 31.595 30.682 0.913 RESID 142 (V): H 8.525 8.525 7.462 1.063 RESID 143 (R): N 116.201 116.201 119.278 -3.077 RESID 143 (R): HA 3.910 3.910 4.010 -0.100 RESID 143 (R): C 178.643 178.643 178.391 0.252 RESID 143 (R): CA 58.981 58.981 58.629 0.352 RESID 143 (R): CB 29.859 29.859 29.563 0.296 RESID 143 (R): H 7.318 7.318 7.548 -0.230 RESID 144 (M): N 117.446 117.446 119.382 -1.936 RESID 144 (M): HA 4.108 4.108 4.150 -0.042 RESID 144 (M): C 177.259 177.259 177.456 -0.197 RESID 144 (M): CA 57.831 57.831 58.782 -0.951 RESID 144 (M): CB 33.121 33.121 32.298 0.823 RESID 144 (M): H 7.563 7.563 7.440 0.123 RESID 145 (M): N 116.143 116.143 118.534 -2.391 RESID 145 (M): HA 4.265 4.265 4.077 0.188 RESID 145 (M): C 177.751 177.751 177.899 -0.148 RESID 145 (M): CA 55.510 55.510 58.474 -2.964 RESID 145 (M): CB 31.898 31.898 32.578 -0.680 RESID 145 (M): H 7.684 7.684 7.355 0.329 RESID 146 (V): N 114.592 114.592 113.215 1.377 RESID 146 (V): HA 4.257 4.257 4.035 0.222 RESID 146 (V): C 176.320 176.320 177.694 -1.374 RESID 146 (V): CA 61.800 61.800 63.998 -2.198 RESID 146 (V): CB 32.293 32.293 31.511 0.782 RESID 146 (V): H 7.771 7.771 7.706 0.065 RESID 147 (S): N 118.964 118.964 116.515 2.449 RESID 147 (S): HA 4.386 4.386 4.163 0.223 RESID 147 (S): C 173.437 173.437 174.686 -1.249 RESID 147 (S): CA 58.924 58.924 60.966 -2.042 RESID 147 (S): CB 63.615 63.615 63.447 0.168 RESID 147 (S): H 7.725 7.725 7.873 -0.148 N HA C CA CB H RESID 78 (E): 0.185 -0.133 -1.347 -1.356 -0.432 0.013 RESID 79 (Q): 1.121 0.321 -1.838 -2.711 1.169 -0.194 RESID 80 (D): 3.585 0.065 -0.884 -1.336 0.872 -0.096 RESID 81 (S): 0.730 0.033 0.249 -0.077 0.955 0.240 RESID 82 (E): 0.015 0.288 -0.838 -1.497 0.131 0.888 RESID 83 (E): 1.708 -0.072 -0.146 0.515 0.201 -0.023 RESID 84 (E): -0.701 -0.102 0.070 0.700 -0.517 0.118 RESID 85 (L): 0.488 0.254 -0.232 -0.075 0.265 -0.789 RESID 86 (I): 1.841 0.065 0.826 -0.202 0.118 0.293 RESID 87 (E): -0.746 0.008 0.508 -0.675 0.063 -0.098 RESID 88 (A): -0.856 -0.373 -1.019 0.519 -0.846 0.592 RESID 89 (F): -0.807 -0.648 -0.447 0.679 0.307 0.625 RESID 90 (K): -3.830 -0.082 -0.121 -0.816 0.570 0.224 RESID 91 (V): 1.380 -0.399 -1.415 -0.163 -0.896 -0.145 RESID 92 (F): -2.908 -0.078 -1.048 0.531 1.585 -1.230 RESID 93 (D): -3.553 -0.088 0.203 -1.702 -1.223 -0.226 RESID 94 (R): -0.585 -0.175 0.515 0.977 0.566 -0.307 RESID 95 (D): -2.650 0.097 1.006 -1.526 -1.392 0.443 RESID 96 (G): 0.338 ----- -0.103 1.083 ----- -0.022 RESID 97 (N): 1.902 -0.103 -0.459 -0.399 -1.674 0.461 RESID 98 (G): 5.578 ----- -0.130 0.271 ----- 2.344 RESID 99 (L): -1.725 -0.153 -0.470 -1.492 2.352 -0.224 RESID 100 (I): 3.578 0.221 0.386 0.844 -1.677 1.303 RESID 101 (S): 4.377 0.030 -0.417 -0.729 1.645 0.675 RESID 102 (A): -0.476 -0.215 0.103 0.238 -0.495 0.314 RESID 103 (A): -2.330 -0.009 2.269 0.452 -0.204 0.044 RESID 104 (E): 2.271 0.009 -0.292 0.986 -0.340 -0.005 RESID 105 (L): -1.532 0.003 0.677 0.071 -0.018 0.756 RESID 106 (R): -1.581 -0.158 0.482 0.966 1.625 0.697 RESID 107 (H): 0.402 -0.141 0.553 0.074 1.204 0.192 RESID 108 (V): -0.161 -0.253 1.415 2.063 0.572 1.582 RESID 109 (M): -3.742 0.116 0.350 -0.852 -1.097 -0.072 RESID 110 (T): 1.171 -0.175 1.359 0.801 -0.296 0.040 RESID 111 (N): 3.946 -0.081 -0.899 0.326 -0.144 0.213 RESID 112 (L): 0.477 0.197 -0.967 -1.020 -0.766 -0.021 RESID 113 (G): -0.786 ----- 0.734 1.364 ----- 0.129 RESID 114 (E): 0.733 -0.054 -0.014 -1.578 -3.675 0.120 RESID 115 (K): -0.976 -0.099 -0.122 -0.196 -0.969 0.137 RESID 116 (L): 0.191 0.167 0.913 0.680 0.207 -0.366 RESID 117 (T): 1.880 0.016 0.454 -0.039 0.285 1.206 RESID 118 (D): 0.236 -0.083 0.362 0.177 -1.075 0.118 RESID 119 (D): 0.276 -0.063 0.029 -0.076 -0.452 -0.340 RESID 120 (E): 0.538 -0.095 0.681 0.072 0.671 0.159 RESID 121 (V): 1.291 -0.072 -0.583 -0.346 -0.410 -0.071 RESID 122 (D): -0.675 0.067 0.520 -0.210 -0.089 0.024 RESID 123 (E): 0.679 -0.103 -0.947 0.477 -0.239 0.013 RESID 124 (M): -0.149 -0.227 0.615 0.584 0.295 -0.067 RESID 125 (I): -2.227 -0.304 -1.211 0.691 0.235 -0.222 RESID 126 (R): -1.100 -0.078 1.147 0.165 0.120 0.484 RESID 127 (E): -1.543 -0.182 -0.255 0.146 -0.181 0.280 RESID 128 (A): -1.158 0.116 0.384 -0.986 1.540 -0.201 RESID 129 (D): -2.979 -0.338 -1.391 0.841 0.918 -0.441 RESID 130 (I): 2.582 0.159 0.631 -0.799 0.178 0.371 RESID 131 (D): -2.959 0.039 0.919 -1.196 -1.232 0.350 RESID 132 (G): 1.499 ----- 0.647 1.458 ----- -0.210 RESID 133 (D): 1.223 -0.177 2.063 -0.415 -1.581 0.237 RESID 134 (G): 7.988 ----- -0.503 0.868 ----- 2.296 RESID 135 (H): -3.253 -0.214 -0.334 -1.316 3.111 0.472 RESID 136 (I): -0.565 0.699 0.238 -1.917 0.641 0.355 RESID 137 (N): 6.357 0.055 -0.563 -0.691 -3.644 0.872 RESID 138 (Y): -1.145 0.231 -1.234 2.322 -0.628 0.067 RESID 139 (E): -0.056 -0.297 1.787 0.368 -0.037 -0.742 RESID 140 (E): 0.576 -0.152 0.913 -0.439 0.327 0.228 RESID 141 (F): 3.466 -0.282 -0.360 0.161 0.279 0.812 RESID 142 (V): 3.800 -0.429 -0.012 1.358 0.913 1.063 RESID 143 (R): -3.077 -0.100 0.252 0.352 0.296 -0.230 RESID 144 (M): -1.936 -0.042 -0.197 -0.951 0.823 0.123 RESID 145 (M): -2.391 0.188 -0.148 -2.964 -0.680 0.329 RESID 146 (V): 1.377 0.222 -1.374 -2.198 0.782 0.065 RESID 147 (S): 2.449 0.223 -1.249 -2.042 0.168 -0.148 DATA CS_STAT_INFO N RMS: 2.397 ppm Count: 70 Average Difference: -0.244 +/- 2.402 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 76 Average Difference: 0.009 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.853 ppm Count: 71 Average Difference: -0.021 +/- 0.859 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 71 Average Difference: 0.156 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 1.123 ppm Count: 66 Average Difference: 0.019 +/- 1.131 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 70 Average Difference: -0.227 +/- 0.591 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 77 (K): HA 4.355 4.355 4.533 -0.178 RESID 77 (K): C 176.202 176.202 176.246 -0.044 RESID 77 (K): CA 56.379 56.379 56.389 -0.010 RESID 77 (K): CB 32.944 32.944 33.050 -0.106 RESID 78 (E): N 123.146 123.146 119.413 3.733 RESID 78 (E): HA 4.234 4.234 4.288 -0.054 RESID 78 (E): C 176.521 176.521 178.120 -1.599 RESID 78 (E): CA 57.084 57.084 58.300 -1.216 RESID 78 (E): CB 29.974 29.974 30.126 -0.152 RESID 78 (E): H 8.747 8.747 8.631 0.116 RESID 79 (Q): N 120.488 120.488 119.605 0.883 RESID 79 (Q): HA 4.336 4.336 4.079 0.257 RESID 79 (Q): C 175.676 175.676 177.557 -1.881 RESID 79 (Q): CA 56.033 56.033 58.523 -2.490 RESID 79 (Q): CB 29.556 29.556 28.027 1.528 RESID 79 (Q): H 8.432 8.432 8.492 -0.060 RESID 80 (D): N 121.743 121.743 119.120 2.623 RESID 80 (D): HA 4.654 4.654 4.551 0.103 RESID 80 (D): C 176.282 176.282 177.681 -1.399 RESID 80 (D): CA 54.536 54.536 56.374 -1.838 RESID 80 (D): CB 41.280 41.280 40.313 0.967 RESID 80 (D): H 8.406 8.406 8.682 -0.276 RESID 81 (S): N 116.240 116.240 115.264 0.976 RESID 81 (S): HA 4.501 4.501 4.527 -0.026 RESID 81 (S): C 175.181 175.181 175.609 -0.428 RESID 81 (S): CA 58.553 58.553 59.149 -0.596 RESID 81 (S): CB 64.017 64.017 63.106 0.911 RESID 81 (S): H 8.381 8.381 7.897 0.484 RESID 82 (E): N 123.005 123.005 122.682 0.323 RESID 82 (E): HA 4.224 4.224 3.923 0.301 RESID 82 (E): C 177.429 177.429 178.208 -0.779 RESID 82 (E): CA 58.624 58.624 60.436 -1.812 RESID 82 (E): CB 29.652 29.652 29.430 0.222 RESID 82 (E): H 8.635 8.635 7.784 0.851 RESID 83 (E): N 118.813 118.813 116.859 1.954 RESID 83 (E): HA 4.065 4.065 4.101 -0.036 RESID 83 (E): C 178.511 178.511 178.114 0.397 RESID 83 (E): CA 59.436 59.436 58.903 0.533 RESID 83 (E): CB 29.487 29.487 29.205 0.282 RESID 83 (E): H 8.436 8.436 8.589 -0.153 RESID 84 (E): N 118.916 118.916 119.729 -0.813 RESID 84 (E): HA 4.228 4.228 4.604 -0.376 RESID 84 (E): C 178.869 178.869 179.208 -0.339 RESID 84 (E): CA 59.003 59.003 57.774 1.229 RESID 84 (E): CB 29.997 29.997 30.622 -0.625 RESID 84 (E): H 8.132 8.132 8.000 0.132 RESID 85 (L): N 121.056 121.056 121.727 -0.671 RESID 85 (L): HA 4.325 4.325 4.119 0.206 RESID 85 (L): C 178.906 178.906 179.000 -0.094 RESID 85 (L): CA 57.921 57.921 58.096 -0.175 RESID 85 (L): CB 41.983 41.983 41.768 0.215 RESID 85 (L): H 8.027 8.027 8.898 -0.871 RESID 86 (I): N 121.050 121.050 119.801 1.249 RESID 86 (I): HA 3.825 3.825 3.848 -0.023 RESID 86 (I): C 178.159 178.159 177.410 0.749 RESID 86 (I): CA 64.848 64.848 64.996 -0.148 RESID 86 (I): CB 38.148 38.148 38.028 0.120 RESID 86 (I): H 8.230 8.230 8.408 -0.178 RESID 87 (E): N 118.341 118.341 119.073 -0.732 RESID 87 (E): HA 4.012 4.012 4.077 -0.065 RESID 87 (E): C 179.183 179.183 178.713 0.470 RESID 87 (E): CA 59.078 59.078 59.452 -0.374 RESID 87 (E): CB 29.369 29.369 29.268 0.101 RESID 87 (E): H 7.718 7.718 8.056 -0.338 RESID 88 (A): N 121.292 121.292 122.462 -1.170 RESID 88 (A): HA 3.880 3.880 4.327 -0.447 RESID 88 (A): C 178.594 178.594 179.392 -0.798 RESID 88 (A): CA 55.200 55.200 54.734 0.466 RESID 88 (A): CB 17.291 17.291 18.408 -1.117 RESID 88 (A): H 8.038 8.038 7.480 0.558 RESID 89 (F): N 118.869 118.869 118.709 0.160 RESID 89 (F): HA 2.974 2.974 3.875 -0.901 RESID 89 (F): C 176.920 176.920 177.027 -0.107 RESID 89 (F): CA 62.274 62.274 61.287 0.987 RESID 89 (F): CB 39.238 39.238 39.431 -0.194 RESID 89 (F): H 8.442 8.442 8.061 0.381 RESID 90 (K): N 114.673 114.673 117.971 -3.298 RESID 90 (K): HA 3.826 3.826 4.023 -0.197 RESID 90 (K): C 178.143 178.143 178.007 0.136 RESID 90 (K): CA 58.993 58.993 59.104 -0.111 RESID 90 (K): CB 32.835 32.835 32.334 0.501 RESID 90 (K): H 7.651 7.651 7.610 0.041 RESID 91 (V): N 118.655 118.655 117.999 0.656 RESID 91 (V): HA 3.289 3.289 3.715 -0.426 RESID 91 (V): C 176.506 176.506 177.514 -1.008 RESID 91 (V): CA 65.581 65.581 65.749 -0.168 RESID 91 (V): CB 30.954 30.954 32.019 -1.065 RESID 91 (V): H 7.289 7.289 7.356 -0.067 RESID 92 (F): N 115.100 115.100 116.429 -1.329 RESID 92 (F): HA 4.131 4.131 4.121 0.010 RESID 92 (F): C 175.735 175.735 176.127 -0.392 RESID 92 (F): CA 60.560 60.560 60.644 -0.084 RESID 92 (F): CB 40.660 40.660 39.031 1.629 RESID 92 (F): H 6.788 6.788 7.700 -0.912 RESID 93 (D): N 115.789 115.789 118.900 -3.111 RESID 93 (D): HA 4.508 4.508 4.604 -0.096 RESID 93 (D): C 177.583 177.583 176.470 1.113 RESID 93 (D): CA 51.872 51.872 53.673 -1.801 RESID 93 (D): CB 38.448 38.448 40.160 -1.712 RESID 93 (D): H 7.720 7.720 7.359 0.361 RESID 94 (R): N 124.129 124.129 123.958 0.171 RESID 94 (R): HA 3.817 3.817 4.107 -0.290 RESID 94 (R): C 178.022 178.022 177.575 0.447 RESID 94 (R): CA 59.454 59.454 58.297 1.157 RESID 94 (R): CB 30.867 30.867 30.516 0.351 RESID 94 (R): H 7.511 7.511 7.922 -0.411 RESID 95 (D): N 113.762 113.762 116.140 -2.378 RESID 95 (D): HA 4.531 4.531 4.545 -0.014 RESID 95 (D): C 177.952 177.952 177.294 0.658 RESID 95 (D): CA 53.019 53.019 54.611 -1.592 RESID 95 (D): CB 39.675 39.675 40.876 -1.201 RESID 95 (D): H 8.278 8.278 8.153 0.125 RESID 96 (G): N 108.646 108.646 108.413 0.233 RESID 96 (G): C 175.040 175.040 174.854 0.186 RESID 96 (G): CA 47.097 47.097 46.006 1.091 RESID 96 (G): H 7.745 7.745 7.921 -0.176 RESID 97 (N): N 119.389 119.389 117.990 1.399 RESID 97 (N): HA 4.611 4.611 4.752 -0.141 RESID 97 (N): C 176.101 176.101 176.477 -0.376 RESID 97 (N): CA 52.563 52.563 52.554 0.009 RESID 97 (N): CB 37.775 37.775 39.358 -1.583 RESID 97 (N): H 8.202 8.202 8.085 0.117 RESID 98 (G): N 113.536 113.536 107.228 6.308 RESID 98 (G): C 172.995 172.995 173.138 -0.143 RESID 98 (G): CA 45.281 45.281 45.101 0.180 RESID 98 (G): H 10.849 10.849 8.173 2.676 RESID 99 (L): N 119.091 119.091 121.651 -2.560 RESID 99 (L): HA 4.885 4.885 4.947 -0.062 RESID 99 (L): C 175.779 175.779 176.412 -0.633 RESID 99 (L): CA 52.679 52.679 54.219 -1.540 RESID 99 (L): CB 46.301 46.301 43.531 2.770 RESID 99 (L): H 7.491 7.491 7.835 -0.344 RESID 100 (I): N 128.255 128.255 124.207 4.048 RESID 100 (I): HA 4.708 4.708 4.667 0.041 RESID 100 (I): C 175.828 175.828 176.146 -0.318 RESID 100 (I): CA 61.451 61.451 60.498 0.953 RESID 100 (I): CB 38.773 38.773 39.711 -0.938 RESID 100 (I): H 9.961 9.961 8.283 1.678 RESID 101 (S): N 124.506 124.506 121.546 2.960 RESID 101 (S): HA 4.783 4.783 4.873 -0.090 RESID 101 (S): C 174.834 174.834 175.326 -0.492 RESID 101 (S): CA 55.506 55.506 56.493 -0.987 RESID 101 (S): CB 67.093 67.093 65.549 1.544 RESID 101 (S): H 9.270 9.270 8.816 0.454 RESID 102 (A): N 123.242 123.242 123.491 -0.249 RESID 102 (A): HA 3.872 3.872 4.104 -0.232 RESID 102 (A): C 179.294 179.294 179.643 -0.349 RESID 102 (A): CA 55.722 55.722 55.488 0.234 RESID 102 (A): CB 17.942 17.942 18.183 -0.241 RESID 102 (A): H 9.219 9.219 8.960 0.259 RESID 103 (A): N 118.440 118.440 121.022 -2.582 RESID 103 (A): HA 4.065 4.065 4.097 -0.032 RESID 103 (A): C 181.791 181.791 179.823 1.968 RESID 103 (A): CA 55.100 55.100 54.699 0.401 RESID 103 (A): CB 18.303 18.303 18.116 0.187 RESID 103 (A): H 8.206 8.206 8.349 -0.143 RESID 104 (E): N 120.314 120.314 119.395 0.919 RESID 104 (E): HA 4.022 4.022 4.104 -0.082 RESID 104 (E): C 178.034 178.034 178.829 -0.795 RESID 104 (E): CA 59.680 59.680 59.057 0.623 RESID 104 (E): CB 28.956 28.956 29.313 -0.357 RESID 104 (E): H 7.905 7.905 7.937 -0.032 RESID 105 (L): N 119.500 119.500 120.807 -1.307 RESID 105 (L): HA 4.109 4.109 4.188 -0.079 RESID 105 (L): C 178.607 178.607 178.714 -0.107 RESID 105 (L): CA 58.633 58.633 57.939 0.694 RESID 105 (L): CB 42.242 42.242 42.234 0.008 RESID 105 (L): H 8.586 8.586 8.326 0.260 RESID 106 (R): N 116.602 116.602 118.327 -1.725 RESID 106 (R): HA 3.831 3.831 4.067 -0.236 RESID 106 (R): C 178.932 178.932 178.339 0.593 RESID 106 (R): CA 60.018 60.018 59.127 0.891 RESID 106 (R): CB 30.671 30.671 30.101 0.570 RESID 106 (R): H 8.690 8.690 7.882 0.808 RESID 107 (H): N 119.516 119.516 119.672 -0.156 RESID 107 (H): HA 4.199 4.199 4.339 -0.140 RESID 107 (H): C 177.974 177.974 177.625 0.349 RESID 107 (H): CA 60.144 60.144 58.938 1.206 RESID 107 (H): CB 31.385 31.385 30.625 0.760 RESID 107 (H): H 7.992 7.992 7.836 0.156 RESID 108 (V): N 119.415 119.415 119.592 -0.177 RESID 108 (V): HA 3.565 3.565 3.581 -0.016 RESID 108 (V): C 178.357 178.357 177.124 1.233 RESID 108 (V): CA 66.815 66.815 64.179 2.636 RESID 108 (V): CB 31.998 31.998 31.098 0.900 RESID 108 (V): H 8.770 8.770 7.948 0.822 RESID 109 (M): N 115.732 115.732 119.607 -3.875 RESID 109 (M): HA 4.244 4.244 3.978 0.266 RESID 109 (M): C 178.815 178.815 178.127 0.688 RESID 109 (M): CA 58.435 58.435 59.973 -1.538 RESID 109 (M): CB 30.722 30.722 32.446 -1.724 RESID 109 (M): H 8.498 8.498 7.864 0.634 RESID 110 (T): N 114.958 114.958 114.480 0.478 RESID 110 (T): HA 3.995 3.995 4.084 -0.089 RESID 110 (T): C 178.024 178.024 176.639 1.385 RESID 110 (T): CA 66.750 66.750 66.583 0.167 RESID 110 (T): CB 68.435 68.435 67.993 0.442 RESID 110 (T): H 7.869 7.869 7.918 -0.049 RESID 111 (N): N 122.242 122.242 119.271 2.971 RESID 111 (N): HA 4.443 4.443 4.520 -0.077 RESID 111 (N): C 176.395 176.395 177.283 -0.888 RESID 111 (N): CA 55.992 55.992 55.357 0.635 RESID 111 (N): CB 38.394 38.394 38.435 -0.041 RESID 111 (N): H 7.798 7.798 7.477 0.321 RESID 112 (L): N 118.707 118.707 118.384 0.323 RESID 112 (L): HA 4.410 4.410 4.191 0.219 RESID 112 (L): C 176.732 176.732 177.628 -0.896 RESID 112 (L): CA 54.760 54.760 55.651 -0.891 RESID 112 (L): CB 41.340 41.340 42.236 -0.896 RESID 112 (L): H 7.906 7.906 7.903 0.003 RESID 113 (G): N 105.912 105.912 107.211 -1.299 RESID 113 (G): C 174.243 174.243 173.433 0.810 RESID 113 (G): CA 45.913 45.913 44.625 1.288 RESID 113 (G): H 7.646 7.646 7.532 0.114 RESID 114 (E): N 120.382 120.382 119.810 0.572 RESID 114 (E): HA 4.449 4.449 4.511 -0.062 RESID 114 (E): C 174.862 174.862 174.759 0.103 RESID 114 (E): CA 54.226 54.226 56.087 -1.861 RESID 114 (E): CB 30.091 30.091 32.338 -2.247 RESID 114 (E): H 8.092 8.092 8.020 0.072 RESID 115 (K): N 124.202 124.202 125.440 -1.238 RESID 115 (K): HA 4.340 4.340 4.312 0.028 RESID 115 (K): C 175.509 175.509 176.203 -0.694 RESID 115 (K): CA 55.801 55.801 56.399 -0.598 RESID 115 (K): CB 31.785 31.785 32.762 -0.977 RESID 115 (K): H 8.540 8.540 8.338 0.202 RESID 116 (L): N 125.733 125.733 124.786 0.947 RESID 116 (L): HA 4.819 4.819 4.593 0.226 RESID 116 (L): C 177.972 177.972 176.717 1.255 RESID 116 (L): CA 53.787 53.787 53.922 -0.135 RESID 116 (L): CB 44.938 44.938 46.206 -1.268 RESID 116 (L): H 8.127 8.127 8.399 -0.272 RESID 117 (T): N 114.717 114.717 113.090 1.627 RESID 117 (T): HA 4.460 4.460 4.559 -0.099 RESID 117 (T): C 175.475 175.475 175.339 0.136 RESID 117 (T): CA 60.638 60.638 60.364 0.274 RESID 117 (T): CB 70.812 70.812 70.554 0.258 RESID 117 (T): H 9.298 9.298 8.349 0.949 RESID 118 (D): N 120.800 120.800 120.641 0.159 RESID 118 (D): HA 4.238 4.238 4.218 0.020 RESID 118 (D): C 178.667 178.667 178.373 0.294 RESID 118 (D): CA 58.058 58.058 57.932 0.126 RESID 118 (D): CB 39.564 39.564 40.219 -0.655 RESID 118 (D): H 8.872 8.872 8.812 0.060 RESID 119 (D): N 118.011 118.011 119.799 -1.788 RESID 119 (D): HA 4.418 4.418 4.413 0.005 RESID 119 (D): C 178.662 178.662 178.582 0.080 RESID 119 (D): CA 57.108 57.108 57.322 -0.214 RESID 119 (D): CB 40.316 40.316 40.892 -0.576 RESID 119 (D): H 8.311 8.311 8.540 -0.229 RESID 120 (E): N 120.926 120.926 120.112 0.814 RESID 120 (E): HA 3.996 3.996 4.024 -0.028 RESID 120 (E): C 179.894 179.894 179.065 0.829 RESID 120 (E): CA 59.272 59.272 59.221 0.051 RESID 120 (E): CB 30.355 30.355 29.876 0.479 RESID 120 (E): H 7.711 7.711 7.472 0.239 RESID 121 (V): N 120.807 120.807 119.789 1.018 RESID 121 (V): HA 3.597 3.597 3.725 -0.128 RESID 121 (V): C 177.225 177.225 177.998 -0.773 RESID 121 (V): CA 66.936 66.936 66.633 0.303 RESID 121 (V): CB 31.327 31.327 31.698 -0.371 RESID 121 (V): H 8.093 8.093 7.931 0.162 RESID 122 (D): N 119.435 119.435 119.969 -0.534 RESID 122 (D): HA 4.326 4.326 4.287 0.039 RESID 122 (D): C 179.112 179.112 178.704 0.408 RESID 122 (D): CA 57.613 57.613 58.296 -0.683 RESID 122 (D): CB 40.525 40.525 40.581 -0.056 RESID 122 (D): H 7.992 7.992 8.298 -0.306 RESID 123 (E): N 119.496 119.496 119.002 0.494 RESID 123 (E): HA 4.000 4.000 4.130 -0.130 RESID 123 (E): C 177.979 177.979 178.914 -0.935 RESID 123 (E): CA 59.242 59.242 58.935 0.307 RESID 123 (E): CB 29.471 29.471 29.670 -0.199 RESID 123 (E): H 7.959 7.959 7.965 -0.006 RESID 124 (M): N 119.608 119.608 118.661 0.947 RESID 124 (M): HA 4.012 4.012 4.228 -0.216 RESID 124 (M): C 178.784 178.784 178.588 0.196 RESID 124 (M): CA 59.374 59.374 58.847 0.527 RESID 124 (M): CB 33.196 33.196 32.957 0.239 RESID 124 (M): H 7.801 7.801 7.611 0.190 RESID 125 (I): N 117.471 117.471 119.645 -2.174 RESID 125 (I): HA 3.492 3.492 3.742 -0.250 RESID 125 (I): C 177.146 177.146 178.296 -1.150 RESID 125 (I): CA 64.399 64.399 64.922 -0.523 RESID 125 (I): CB 36.555 36.555 37.686 -1.131 RESID 125 (I): H 7.928 7.928 7.859 0.069 RESID 126 (R): N 118.017 118.017 119.752 -1.735 RESID 126 (R): HA 3.998 3.998 4.025 -0.027 RESID 126 (R): C 179.310 179.310 178.912 0.398 RESID 126 (R): CA 59.669 59.669 58.982 0.687 RESID 126 (R): CB 30.240 30.240 29.805 0.435 RESID 126 (R): H 8.244 8.244 8.012 0.232 RESID 127 (E): N 115.902 115.902 117.153 -1.251 RESID 127 (E): HA 3.995 3.995 4.169 -0.174 RESID 127 (E): C 177.219 177.219 176.681 0.538 RESID 127 (E): CA 58.582 58.582 58.344 0.238 RESID 127 (E): CB 29.841 29.841 29.906 -0.065 RESID 127 (E): H 7.891 7.891 7.753 0.138 RESID 128 (A): N 118.763 118.763 118.561 0.202 RESID 128 (A): HA 4.450 4.450 4.458 -0.008 RESID 128 (A): C 177.888 177.888 175.977 1.911 RESID 128 (A): CA 51.921 51.921 51.010 0.911 RESID 128 (A): CB 21.491 21.491 19.617 1.874 RESID 128 (A): H 7.298 7.298 7.250 0.048 RESID 129 (D): N 117.823 117.823 120.158 -2.335 RESID 129 (D): HA 4.455 4.455 5.139 -0.684 RESID 129 (D): C 175.969 175.969 176.444 -0.475 RESID 129 (D): CA 54.259 54.259 53.462 0.797 RESID 129 (D): CB 40.432 40.432 41.154 -0.722 RESID 129 (D): H 7.997 7.997 7.510 0.487 RESID 130 (I): N 127.724 127.724 121.910 5.814 RESID 130 (I): HA 3.976 3.976 3.928 0.048 RESID 130 (I): C 177.720 177.720 177.359 0.361 RESID 130 (I): CA 62.755 62.755 63.275 -0.520 RESID 130 (I): CB 38.248 38.248 38.421 -0.173 RESID 130 (I): H 8.408 8.408 8.105 0.303 RESID 131 (D): N 116.998 116.998 117.333 -0.335 RESID 131 (D): HA 4.542 4.542 4.666 -0.124 RESID 131 (D): C 178.247 178.247 177.074 1.173 RESID 131 (D): CA 53.739 53.739 54.656 -0.917 RESID 131 (D): CB 39.838 39.838 41.422 -1.585 RESID 131 (D): H 8.224 8.224 8.381 -0.157 RESID 132 (G): N 108.645 108.645 109.270 -0.625 RESID 132 (G): C 175.298 175.298 174.608 0.690 RESID 132 (G): CA 47.360 47.360 45.864 1.496 RESID 132 (G): H 7.585 7.585 7.926 -0.341 RESID 133 (D): N 120.990 120.990 117.874 3.116 RESID 133 (D): HA 4.613 4.613 4.704 -0.091 RESID 133 (D): C 179.110 179.110 177.309 1.801 RESID 133 (D): CA 53.569 53.569 53.936 -0.367 RESID 133 (D): CB 40.360 40.360 42.422 -2.062 RESID 133 (D): H 8.371 8.371 7.967 0.404 RESID 134 (G): N 115.313 115.313 108.576 6.737 RESID 134 (G): C 172.177 172.177 173.170 -0.993 RESID 134 (G): CA 46.050 46.050 45.000 1.050 RESID 134 (G): H 10.474 10.474 8.055 2.419 RESID 135 (H): N 116.095 116.095 118.353 -2.258 RESID 135 (H): HA 5.049 5.049 5.571 -0.522 RESID 135 (H): C 174.742 174.742 173.982 0.760 RESID 135 (H): CA 54.109 54.109 55.511 -1.402 RESID 135 (H): CB 34.766 34.766 33.132 1.634 RESID 135 (H): H 8.299 8.299 7.463 0.836 RESID 136 (I): N 124.511 124.511 119.204 5.307 RESID 136 (I): HA 5.168 5.168 4.672 0.496 RESID 136 (I): C 175.993 175.993 175.282 0.711 RESID 136 (I): CA 59.892 59.892 60.033 -0.141 RESID 136 (I): CB 39.390 39.390 40.123 -0.734 RESID 136 (I): H 9.286 9.286 8.394 0.892 RESID 137 (N): N 129.252 129.252 125.169 4.083 RESID 137 (N): HA 5.436 5.436 5.201 0.235 RESID 137 (N): C 175.376 175.376 176.081 -0.705 RESID 137 (N): CA 51.057 51.057 51.586 -0.529 RESID 137 (N): CB 37.942 37.942 41.589 -3.647 RESID 137 (N): H 9.478 9.478 9.091 0.387 RESID 138 (Y): N 119.148 119.148 122.178 -3.030 RESID 138 (Y): HA 3.507 3.507 3.330 0.177 RESID 138 (Y): C 176.123 176.123 177.190 -1.067 RESID 138 (Y): CA 62.760 62.760 61.558 1.202 RESID 138 (Y): CB 37.477 37.477 38.308 -0.831 RESID 138 (Y): H 8.673 8.673 8.859 -0.186 RESID 139 (E): N 118.718 118.718 118.512 0.206 RESID 139 (E): HA 3.662 3.662 3.774 -0.112 RESID 139 (E): C 180.434 180.434 178.253 2.181 RESID 139 (E): CA 60.112 60.112 59.628 0.484 RESID 139 (E): CB 29.048 29.048 29.432 -0.384 RESID 139 (E): H 8.079 8.079 8.002 0.077 RESID 140 (E): N 119.561 119.561 119.173 0.388 RESID 140 (E): HA 3.994 3.994 4.084 -0.090 RESID 140 (E): C 179.295 179.295 178.793 0.502 RESID 140 (E): CA 58.304 58.304 58.743 -0.439 RESID 140 (E): CB 29.903 29.903 29.477 0.426 RESID 140 (E): H 8.814 8.814 7.477 1.337 RESID 141 (F): N 124.341 124.341 121.354 2.987 RESID 141 (F): HA 3.968 3.968 4.189 -0.221 RESID 141 (F): C 176.525 176.525 176.854 -0.329 RESID 141 (F): CA 61.505 61.505 61.317 0.188 RESID 141 (F): CB 39.916 39.916 39.213 0.703 RESID 141 (F): H 8.944 8.944 8.216 0.728 RESID 142 (V): N 119.442 119.442 118.492 0.950 RESID 142 (V): HA 3.096 3.096 3.402 -0.306 RESID 142 (V): C 177.697 177.697 178.187 -0.490 RESID 142 (V): CA 67.281 67.281 66.053 1.228 RESID 142 (V): CB 31.595 31.595 30.609 0.986 RESID 142 (V): H 8.525 8.525 7.565 0.960 RESID 143 (R): N 116.201 116.201 118.443 -2.242 RESID 143 (R): HA 3.910 3.910 4.048 -0.138 RESID 143 (R): C 178.643 178.643 178.305 0.338 RESID 143 (R): CA 58.981 58.981 58.651 0.330 RESID 143 (R): CB 29.859 29.859 29.761 0.098 RESID 143 (R): H 7.318 7.318 7.346 -0.028 RESID 144 (M): N 117.446 117.446 119.302 -1.856 RESID 144 (M): HA 4.108 4.108 4.118 -0.010 RESID 144 (M): C 177.259 177.259 177.919 -0.660 RESID 144 (M): CA 57.831 57.831 58.514 -0.683 RESID 144 (M): CB 33.121 33.121 32.623 0.498 RESID 144 (M): H 7.563 7.563 7.691 -0.128 RESID 145 (M): N 116.143 116.143 118.454 -2.311 RESID 145 (M): HA 4.265 4.265 4.129 0.136 RESID 145 (M): C 177.751 177.751 177.436 0.315 RESID 145 (M): CA 55.510 55.510 57.881 -2.371 RESID 145 (M): CB 31.898 31.898 33.084 -1.186 RESID 145 (M): H 7.684 7.684 7.394 0.290 RESID 146 (V): N 114.592 114.592 112.706 1.886 RESID 146 (V): HA 4.257 4.257 4.336 -0.079 RESID 146 (V): C 176.320 176.320 175.695 0.625 RESID 146 (V): CA 61.800 61.800 61.155 0.645 RESID 146 (V): CB 32.293 32.293 29.875 2.418 RESID 146 (V): H 7.771 7.771 7.616 0.155 RESID 147 (S): N 118.964 118.964 117.079 1.885 RESID 147 (S): HA 4.386 4.386 4.289 0.097 RESID 147 (S): C 173.437 173.437 174.617 -1.180 RESID 147 (S): CA 58.924 58.924 60.724 -1.800 RESID 147 (S): CB 63.615 63.615 63.873 -0.258 RESID 147 (S): H 7.725 7.725 8.051 -0.326 N HA C CA CB H RESID 78 (E): 3.733 -0.054 -1.599 -1.216 -0.152 0.116 RESID 79 (Q): 0.883 0.257 -1.881 -2.490 1.528 -0.060 RESID 80 (D): 2.623 0.103 -1.399 -1.838 0.967 -0.276 RESID 81 (S): 0.976 -0.026 -0.428 -0.596 0.911 0.484 RESID 82 (E): 0.323 0.301 -0.779 -1.812 0.222 0.851 RESID 83 (E): 1.954 -0.036 0.397 0.533 0.282 -0.153 RESID 84 (E): -0.813 -0.376 -0.339 1.229 -0.625 0.132 RESID 85 (L): -0.671 0.206 -0.094 -0.175 0.215 -0.871 RESID 86 (I): 1.249 -0.023 0.749 -0.148 0.120 -0.178 RESID 87 (E): -0.732 -0.065 0.470 -0.374 0.101 -0.338 RESID 88 (A): -1.170 -0.447 -0.798 0.466 -1.117 0.558 RESID 89 (F): 0.160 -0.901 -0.107 0.987 -0.194 0.381 RESID 90 (K): -3.298 -0.197 0.136 -0.111 0.501 0.041 RESID 91 (V): 0.656 -0.426 -1.008 -0.168 -1.065 -0.067 RESID 92 (F): -1.329 0.010 -0.392 -0.084 1.629 -0.912 RESID 93 (D): -3.111 -0.096 1.113 -1.801 -1.712 0.361 RESID 94 (R): 0.171 -0.290 0.447 1.157 0.351 -0.411 RESID 95 (D): -2.378 -0.014 0.658 -1.592 -1.201 0.125 RESID 96 (G): 0.233 ----- 0.186 1.091 ----- -0.176 RESID 97 (N): 1.399 -0.141 -0.376 0.009 -1.583 0.117 RESID 98 (G): 6.308 ----- -0.143 0.180 ----- 2.676 RESID 99 (L): -2.560 -0.062 -0.633 -1.540 2.770 -0.344 RESID 100 (I): 4.048 0.041 -0.318 0.953 -0.938 1.678 RESID 101 (S): 2.960 -0.090 -0.492 -0.987 1.544 0.454 RESID 102 (A): -0.249 -0.232 -0.349 0.234 -0.241 0.259 RESID 103 (A): -2.582 -0.032 1.968 0.401 0.187 -0.143 RESID 104 (E): 0.919 -0.082 -0.795 0.623 -0.357 -0.032 RESID 105 (L): -1.307 -0.079 -0.107 0.694 0.008 0.260 RESID 106 (R): -1.725 -0.236 0.593 0.891 0.570 0.808 RESID 107 (H): -0.156 -0.140 0.349 1.206 0.760 0.156 RESID 108 (V): -0.177 -0.016 1.233 2.636 0.900 0.822 RESID 109 (M): -3.875 0.266 0.688 -1.538 -1.724 0.634 RESID 110 (T): 0.478 -0.089 1.385 0.167 0.442 -0.049 RESID 111 (N): 2.971 -0.077 -0.888 0.635 -0.041 0.321 RESID 112 (L): 0.323 0.219 -0.896 -0.891 -0.896 0.003 RESID 113 (G): -1.299 ----- 0.810 1.288 ----- 0.114 RESID 114 (E): 0.572 -0.062 0.103 -1.861 -2.247 0.072 RESID 115 (K): -1.238 0.028 -0.694 -0.598 -0.977 0.202 RESID 116 (L): 0.947 0.226 1.255 -0.135 -1.268 -0.272 RESID 117 (T): 1.627 -0.099 0.136 0.274 0.258 0.949 RESID 118 (D): 0.159 0.020 0.294 0.126 -0.655 0.060 RESID 119 (D): -1.788 0.005 0.080 -0.214 -0.576 -0.229 RESID 120 (E): 0.814 -0.028 0.829 0.051 0.479 0.239 RESID 121 (V): 1.018 -0.128 -0.773 0.303 -0.371 0.162 RESID 122 (D): -0.534 0.039 0.408 -0.683 -0.056 -0.306 RESID 123 (E): 0.494 -0.130 -0.935 0.307 -0.199 -0.006 RESID 124 (M): 0.947 -0.216 0.196 0.527 0.239 0.190 RESID 125 (I): -2.174 -0.250 -1.150 -0.523 -1.131 0.069 RESID 126 (R): -1.735 -0.027 0.398 0.687 0.435 0.232 RESID 127 (E): -1.251 -0.174 0.538 0.238 -0.065 0.138 RESID 128 (A): 0.202 -0.008 1.911 0.911 1.874 0.048 RESID 129 (D): -2.335 -0.684 -0.475 0.797 -0.722 0.487 RESID 130 (I): 5.814 0.048 0.361 -0.520 -0.173 0.303 RESID 131 (D): -0.335 -0.124 1.173 -0.917 -1.585 -0.157 RESID 132 (G): -0.625 ----- 0.690 1.496 ----- -0.341 RESID 133 (D): 3.116 -0.091 1.801 -0.367 -2.062 0.404 RESID 134 (G): 6.737 ----- -0.993 1.050 ----- 2.419 RESID 135 (H): -2.258 -0.522 0.760 -1.402 1.634 0.836 RESID 136 (I): 5.307 0.496 0.711 -0.141 -0.734 0.892 RESID 137 (N): 4.083 0.235 -0.705 -0.529 -3.647 0.387 RESID 138 (Y): -3.030 0.177 -1.067 1.202 -0.831 -0.186 RESID 139 (E): 0.206 -0.112 2.181 0.484 -0.384 0.077 RESID 140 (E): 0.388 -0.090 0.502 -0.439 0.426 1.337 RESID 141 (F): 2.987 -0.221 -0.329 0.188 0.703 0.728 RESID 142 (V): 0.950 -0.306 -0.490 1.228 0.986 0.960 RESID 143 (R): -2.242 -0.138 0.338 0.330 0.098 -0.028 RESID 144 (M): -1.856 -0.010 -0.660 -0.683 0.498 -0.128 RESID 145 (M): -2.311 0.136 0.315 -2.371 -1.186 0.290 RESID 146 (V): 1.886 -0.079 0.625 0.645 2.418 0.155 RESID 147 (S): 1.885 0.097 -1.180 -1.800 -0.258 -0.326 DATA CS_STAT_INFO N RMS: 2.321 ppm Count: 70 Average Difference: -0.305 +/- 2.318 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 76 Average Difference: 0.039 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.862 ppm Count: 71 Average Difference: -0.049 +/- 0.867 ppm DATA CS_STAT_INFO CA RMS: 1.016 ppm Count: 71 Average Difference: 0.061 +/- 1.022 ppm DATA CS_STAT_INFO CB RMS: 1.112 ppm Count: 66 Average Difference: 0.106 +/- 1.116 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 70 Average Difference: -0.243 +/- 0.600 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 77 (K): HA 4.355 4.355 4.301 0.054 RESID 77 (K): C 176.202 176.202 175.805 0.397 RESID 77 (K): CA 56.379 56.379 56.351 0.028 RESID 77 (K): CB 32.944 32.944 33.105 -0.161 RESID 78 (E): N 123.146 123.146 117.244 5.902 RESID 78 (E): HA 4.234 4.234 4.347 -0.113 RESID 78 (E): C 176.521 176.521 178.396 -1.875 RESID 78 (E): CA 57.084 57.084 56.943 0.141 RESID 78 (E): CB 29.974 29.974 29.987 -0.013 RESID 78 (E): H 8.747 8.747 8.612 0.135 RESID 79 (Q): N 120.488 120.488 120.262 0.226 RESID 79 (Q): HA 4.336 4.336 4.135 0.201 RESID 79 (Q): C 175.676 175.676 177.408 -1.732 RESID 79 (Q): CA 56.033 56.033 58.569 -2.536 RESID 79 (Q): CB 29.556 29.556 28.518 1.038 RESID 79 (Q): H 8.432 8.432 8.580 -0.148 RESID 80 (D): N 121.743 121.743 117.429 4.314 RESID 80 (D): HA 4.654 4.654 4.652 0.002 RESID 80 (D): C 176.282 176.282 177.128 -0.846 RESID 80 (D): CA 54.536 54.536 55.263 -0.727 RESID 80 (D): CB 41.280 41.280 40.419 0.862 RESID 80 (D): H 8.406 8.406 8.617 -0.211 RESID 81 (S): N 116.240 116.240 115.699 0.541 RESID 81 (S): HA 4.501 4.501 4.496 0.005 RESID 81 (S): C 175.181 175.181 175.094 0.087 RESID 81 (S): CA 58.553 58.553 58.493 0.060 RESID 81 (S): CB 64.017 64.017 63.044 0.973 RESID 81 (S): H 8.381 8.381 7.641 0.740 RESID 82 (E): N 123.005 123.005 122.269 0.736 RESID 82 (E): HA 4.224 4.224 3.976 0.248 RESID 82 (E): C 177.429 177.429 178.267 -0.838 RESID 82 (E): CA 58.624 58.624 59.906 -1.282 RESID 82 (E): CB 29.652 29.652 29.448 0.204 RESID 82 (E): H 8.635 8.635 8.067 0.568 RESID 83 (E): N 118.813 118.813 116.916 1.897 RESID 83 (E): HA 4.065 4.065 4.171 -0.106 RESID 83 (E): C 178.511 178.511 178.573 -0.062 RESID 83 (E): CA 59.436 59.436 58.933 0.503 RESID 83 (E): CB 29.487 29.487 29.278 0.209 RESID 83 (E): H 8.436 8.436 8.231 0.205 RESID 84 (E): N 118.916 118.916 120.318 -1.402 RESID 84 (E): HA 4.228 4.228 4.391 -0.163 RESID 84 (E): C 178.869 178.869 179.129 -0.260 RESID 84 (E): CA 59.003 59.003 57.969 1.034 RESID 84 (E): CB 29.997 29.997 30.322 -0.325 RESID 84 (E): H 8.132 8.132 8.199 -0.067 RESID 85 (L): N 121.056 121.056 119.825 1.231 RESID 85 (L): HA 4.325 4.325 4.229 0.096 RESID 85 (L): C 178.906 178.906 179.397 -0.491 RESID 85 (L): CA 57.921 57.921 57.928 -0.007 RESID 85 (L): CB 41.983 41.983 41.593 0.390 RESID 85 (L): H 8.027 8.027 8.811 -0.784 RESID 86 (I): N 121.050 121.050 119.277 1.773 RESID 86 (I): HA 3.825 3.825 4.037 -0.212 RESID 86 (I): C 178.159 178.159 177.487 0.672 RESID 86 (I): CA 64.848 64.848 65.024 -0.176 RESID 86 (I): CB 38.148 38.148 38.178 -0.030 RESID 86 (I): H 8.230 8.230 7.739 0.491 RESID 87 (E): N 118.341 118.341 119.736 -1.395 RESID 87 (E): HA 4.012 4.012 4.052 -0.040 RESID 87 (E): C 179.183 179.183 178.580 0.603 RESID 87 (E): CA 59.078 59.078 59.497 -0.419 RESID 87 (E): CB 29.369 29.369 29.491 -0.123 RESID 87 (E): H 7.718 7.718 7.796 -0.078 RESID 88 (A): N 121.292 121.292 121.281 0.011 RESID 88 (A): HA 3.880 3.880 4.194 -0.314 RESID 88 (A): C 178.594 178.594 179.455 -0.861 RESID 88 (A): CA 55.200 55.200 54.987 0.213 RESID 88 (A): CB 17.291 17.291 18.503 -1.212 RESID 88 (A): H 8.038 8.038 7.806 0.232 RESID 89 (F): N 118.869 118.869 118.605 0.264 RESID 89 (F): HA 2.974 2.974 4.097 -1.123 RESID 89 (F): C 176.920 176.920 177.183 -0.263 RESID 89 (F): CA 62.274 62.274 61.532 0.742 RESID 89 (F): CB 39.238 39.238 39.136 0.102 RESID 89 (F): H 8.442 8.442 7.705 0.737 RESID 90 (K): N 114.673 114.673 117.812 -3.139 RESID 90 (K): HA 3.826 3.826 4.128 -0.302 RESID 90 (K): C 178.143 178.143 177.958 0.185 RESID 90 (K): CA 58.993 58.993 59.652 -0.659 RESID 90 (K): CB 32.835 32.835 32.228 0.607 RESID 90 (K): H 7.651 7.651 7.614 0.037 RESID 91 (V): N 118.655 118.655 115.394 3.261 RESID 91 (V): HA 3.289 3.289 3.752 -0.463 RESID 91 (V): C 176.506 176.506 177.507 -1.001 RESID 91 (V): CA 65.581 65.581 64.871 0.710 RESID 91 (V): CB 30.954 30.954 31.595 -0.641 RESID 91 (V): H 7.289 7.289 7.304 -0.015 RESID 92 (F): N 115.100 115.100 119.111 -4.011 RESID 92 (F): HA 4.131 4.131 4.250 -0.119 RESID 92 (F): C 175.735 175.735 176.351 -0.616 RESID 92 (F): CA 60.560 60.560 60.442 0.118 RESID 92 (F): CB 40.660 40.660 39.272 1.388 RESID 92 (F): H 6.788 6.788 7.700 -0.912 RESID 93 (D): N 115.789 115.789 119.062 -3.273 RESID 93 (D): HA 4.508 4.508 4.793 -0.285 RESID 93 (D): C 177.583 177.583 176.724 0.859 RESID 93 (D): CA 51.872 51.872 54.727 -2.855 RESID 93 (D): CB 38.448 38.448 40.804 -2.356 RESID 93 (D): H 7.720 7.720 7.906 -0.186 RESID 94 (R): N 124.129 124.129 124.422 -0.293 RESID 94 (R): HA 3.817 3.817 4.089 -0.272 RESID 94 (R): C 178.022 178.022 177.464 0.558 RESID 94 (R): CA 59.454 59.454 58.348 1.106 RESID 94 (R): CB 30.867 30.867 30.421 0.447 RESID 94 (R): H 7.511 7.511 8.188 -0.677 RESID 95 (D): N 113.762 113.762 116.988 -3.226 RESID 95 (D): HA 4.531 4.531 4.549 -0.018 RESID 95 (D): C 177.952 177.952 176.961 0.991 RESID 95 (D): CA 53.019 53.019 54.972 -1.953 RESID 95 (D): CB 39.675 39.675 41.068 -1.393 RESID 95 (D): H 8.278 8.278 7.827 0.451 RESID 96 (G): N 108.646 108.646 108.239 0.407 RESID 96 (G): C 175.040 175.040 174.992 0.048 RESID 96 (G): CA 47.097 47.097 46.035 1.062 RESID 96 (G): H 7.745 7.745 7.753 -0.008 RESID 97 (N): N 119.389 119.389 117.851 1.538 RESID 97 (N): HA 4.611 4.611 4.781 -0.170 RESID 97 (N): C 176.101 176.101 176.337 -0.236 RESID 97 (N): CA 52.563 52.563 52.553 0.010 RESID 97 (N): CB 37.775 37.775 39.613 -1.838 RESID 97 (N): H 8.202 8.202 8.725 -0.523 RESID 98 (G): N 113.536 113.536 108.179 5.357 RESID 98 (G): C 172.995 172.995 172.933 0.062 RESID 98 (G): CA 45.281 45.281 45.132 0.149 RESID 98 (G): H 10.849 10.849 8.640 2.209 RESID 99 (L): N 119.091 119.091 121.008 -1.917 RESID 99 (L): HA 4.885 4.885 4.738 0.147 RESID 99 (L): C 175.779 175.779 175.956 -0.177 RESID 99 (L): CA 52.679 52.679 53.889 -1.210 RESID 99 (L): CB 46.301 46.301 44.245 2.055 RESID 99 (L): H 7.491 7.491 7.826 -0.335 RESID 100 (I): N 128.255 128.255 123.247 5.008 RESID 100 (I): HA 4.708 4.708 4.777 -0.069 RESID 100 (I): C 175.828 175.828 175.244 0.584 RESID 100 (I): CA 61.451 61.451 60.309 1.141 RESID 100 (I): CB 38.773 38.773 39.520 -0.747 RESID 100 (I): H 9.961 9.961 8.101 1.860 RESID 101 (S): N 124.506 124.506 121.642 2.864 RESID 101 (S): HA 4.783 4.783 4.803 -0.020 RESID 101 (S): C 174.834 174.834 175.562 -0.728 RESID 101 (S): CA 55.506 55.506 56.483 -0.977 RESID 101 (S): CB 67.093 67.093 65.919 1.174 RESID 101 (S): H 9.270 9.270 8.050 1.220 RESID 102 (A): N 123.242 123.242 123.045 0.197 RESID 102 (A): HA 3.872 3.872 4.004 -0.132 RESID 102 (A): C 179.294 179.294 179.587 -0.293 RESID 102 (A): CA 55.722 55.722 55.500 0.222 RESID 102 (A): CB 17.942 17.942 18.056 -0.114 RESID 102 (A): H 9.219 9.219 8.922 0.297 RESID 103 (A): N 118.440 118.440 120.342 -1.902 RESID 103 (A): HA 4.065 4.065 4.147 -0.082 RESID 103 (A): C 181.791 181.791 180.086 1.705 RESID 103 (A): CA 55.100 55.100 54.913 0.187 RESID 103 (A): CB 18.303 18.303 18.087 0.216 RESID 103 (A): H 8.206 8.206 8.507 -0.301 RESID 104 (E): N 120.314 120.314 119.397 0.917 RESID 104 (E): HA 4.022 4.022 4.011 0.011 RESID 104 (E): C 178.034 178.034 178.987 -0.953 RESID 104 (E): CA 59.680 59.680 59.420 0.260 RESID 104 (E): CB 28.956 28.956 29.453 -0.497 RESID 104 (E): H 7.905 7.905 7.835 0.070 RESID 105 (L): N 119.500 119.500 120.418 -0.918 RESID 105 (L): HA 4.109 4.109 4.085 0.024 RESID 105 (L): C 178.607 178.607 179.017 -0.410 RESID 105 (L): CA 58.633 58.633 57.696 0.937 RESID 105 (L): CB 42.242 42.242 41.963 0.279 RESID 105 (L): H 8.586 8.586 7.979 0.607 RESID 106 (R): N 116.602 116.602 119.243 -2.641 RESID 106 (R): HA 3.831 3.831 3.976 -0.145 RESID 106 (R): C 178.932 178.932 178.400 0.532 RESID 106 (R): CA 60.018 60.018 59.130 0.888 RESID 106 (R): CB 30.671 30.671 29.920 0.751 RESID 106 (R): H 8.690 8.690 8.372 0.318 RESID 107 (H): N 119.516 119.516 118.109 1.407 RESID 107 (H): HA 4.199 4.199 4.369 -0.170 RESID 107 (H): C 177.974 177.974 177.927 0.047 RESID 107 (H): CA 60.144 60.144 60.556 -0.412 RESID 107 (H): CB 31.385 31.385 29.955 1.430 RESID 107 (H): H 7.992 7.992 8.089 -0.097 RESID 108 (V): N 119.415 119.415 119.488 -0.073 RESID 108 (V): HA 3.565 3.565 3.775 -0.210 RESID 108 (V): C 178.357 178.357 177.554 0.803 RESID 108 (V): CA 66.815 66.815 65.651 1.164 RESID 108 (V): CB 31.998 31.998 31.050 0.948 RESID 108 (V): H 8.770 8.770 8.203 0.567 RESID 109 (M): N 115.732 115.732 119.519 -3.787 RESID 109 (M): HA 4.244 4.244 4.291 -0.047 RESID 109 (M): C 178.815 178.815 178.598 0.217 RESID 109 (M): CA 58.435 58.435 58.435 0.000 RESID 109 (M): CB 30.722 30.722 31.551 -0.829 RESID 109 (M): H 8.498 8.498 8.680 -0.182 RESID 110 (T): N 114.958 114.958 114.831 0.127 RESID 110 (T): HA 3.995 3.995 4.216 -0.221 RESID 110 (T): C 178.024 178.024 176.996 1.028 RESID 110 (T): CA 66.750 66.750 65.986 0.764 RESID 110 (T): CB 68.435 68.435 68.049 0.386 RESID 110 (T): H 7.869 7.869 7.794 0.075 RESID 111 (N): N 122.242 122.242 119.900 2.342 RESID 111 (N): HA 4.443 4.443 4.564 -0.121 RESID 111 (N): C 176.395 176.395 177.029 -0.634 RESID 111 (N): CA 55.992 55.992 55.462 0.530 RESID 111 (N): CB 38.394 38.394 38.412 -0.018 RESID 111 (N): H 7.798 7.798 7.565 0.233 RESID 112 (L): N 118.707 118.707 118.488 0.219 RESID 112 (L): HA 4.410 4.410 4.177 0.233 RESID 112 (L): C 176.732 176.732 177.911 -1.179 RESID 112 (L): CA 54.760 54.760 56.059 -1.299 RESID 112 (L): CB 41.340 41.340 42.446 -1.106 RESID 112 (L): H 7.906 7.906 7.947 -0.041 RESID 113 (G): N 105.912 105.912 105.800 0.112 RESID 113 (G): C 174.243 174.243 173.615 0.628 RESID 113 (G): CA 45.913 45.913 44.406 1.507 RESID 113 (G): H 7.646 7.646 7.464 0.182 RESID 114 (E): N 120.382 120.382 119.879 0.503 RESID 114 (E): HA 4.449 4.449 4.467 -0.018 RESID 114 (E): C 174.862 174.862 174.713 0.149 RESID 114 (E): CA 54.226 54.226 55.984 -1.758 RESID 114 (E): CB 30.091 30.091 33.115 -3.024 RESID 114 (E): H 8.092 8.092 8.038 0.054 RESID 115 (K): N 124.202 124.202 125.610 -1.408 RESID 115 (K): HA 4.340 4.340 4.208 0.132 RESID 115 (K): C 175.509 175.509 175.811 -0.302 RESID 115 (K): CA 55.801 55.801 56.358 -0.557 RESID 115 (K): CB 31.785 31.785 32.344 -0.559 RESID 115 (K): H 8.540 8.540 8.326 0.214 RESID 116 (L): N 125.733 125.733 126.454 -0.721 RESID 116 (L): HA 4.819 4.819 4.635 0.184 RESID 116 (L): C 177.972 177.972 176.655 1.317 RESID 116 (L): CA 53.787 53.787 53.039 0.748 RESID 116 (L): CB 44.938 44.938 44.895 0.043 RESID 116 (L): H 8.127 8.127 8.491 -0.364 RESID 117 (T): N 114.717 114.717 113.551 1.166 RESID 117 (T): HA 4.460 4.460 4.485 -0.025 RESID 117 (T): C 175.475 175.475 175.512 -0.037 RESID 117 (T): CA 60.638 60.638 60.237 0.401 RESID 117 (T): CB 70.812 70.812 70.417 0.395 RESID 117 (T): H 9.298 9.298 8.319 0.979 RESID 118 (D): N 120.800 120.800 120.233 0.567 RESID 118 (D): HA 4.238 4.238 4.277 -0.039 RESID 118 (D): C 178.667 178.667 177.675 0.992 RESID 118 (D): CA 58.058 58.058 57.738 0.320 RESID 118 (D): CB 39.564 39.564 40.089 -0.525 RESID 118 (D): H 8.872 8.872 8.738 0.134 RESID 119 (D): N 118.011 118.011 117.906 0.105 RESID 119 (D): HA 4.418 4.418 4.406 0.012 RESID 119 (D): C 178.662 178.662 178.385 0.277 RESID 119 (D): CA 57.108 57.108 56.672 0.436 RESID 119 (D): CB 40.316 40.316 39.965 0.351 RESID 119 (D): H 8.311 8.311 8.663 -0.352 RESID 120 (E): N 120.926 120.926 121.056 -0.130 RESID 120 (E): HA 3.996 3.996 4.075 -0.079 RESID 120 (E): C 179.894 179.894 179.045 0.849 RESID 120 (E): CA 59.272 59.272 59.440 -0.168 RESID 120 (E): CB 30.355 30.355 29.628 0.727 RESID 120 (E): H 7.711 7.711 7.609 0.102 RESID 121 (V): N 120.807 120.807 119.594 1.213 RESID 121 (V): HA 3.597 3.597 3.606 -0.009 RESID 121 (V): C 177.225 177.225 178.054 -0.829 RESID 121 (V): CA 66.936 66.936 66.929 0.007 RESID 121 (V): CB 31.327 31.327 31.411 -0.084 RESID 121 (V): H 8.093 8.093 8.137 -0.044 RESID 122 (D): N 119.435 119.435 119.013 0.422 RESID 122 (D): HA 4.326 4.326 4.289 0.037 RESID 122 (D): C 179.112 179.112 178.469 0.643 RESID 122 (D): CA 57.613 57.613 57.317 0.296 RESID 122 (D): CB 40.525 40.525 40.596 -0.071 RESID 122 (D): H 7.992 7.992 7.834 0.158 RESID 123 (E): N 119.496 119.496 119.450 0.046 RESID 123 (E): HA 4.000 4.000 4.122 -0.122 RESID 123 (E): C 177.979 177.979 179.163 -1.184 RESID 123 (E): CA 59.242 59.242 59.052 0.190 RESID 123 (E): CB 29.471 29.471 29.733 -0.262 RESID 123 (E): H 7.959 7.959 7.686 0.273 RESID 124 (M): N 119.608 119.608 118.124 1.484 RESID 124 (M): HA 4.012 4.012 4.169 -0.157 RESID 124 (M): C 178.784 178.784 178.991 -0.207 RESID 124 (M): CA 59.374 59.374 59.151 0.223 RESID 124 (M): CB 33.196 33.196 32.749 0.447 RESID 124 (M): H 7.801 7.801 7.823 -0.022 RESID 125 (I): N 117.471 117.471 118.152 -0.681 RESID 125 (I): HA 3.492 3.492 3.829 -0.337 RESID 125 (I): C 177.146 177.146 177.595 -0.449 RESID 125 (I): CA 64.399 64.399 63.901 0.498 RESID 125 (I): CB 36.555 36.555 37.629 -1.074 RESID 125 (I): H 7.928 7.928 7.889 0.039 RESID 126 (R): N 118.017 118.017 119.633 -1.616 RESID 126 (R): HA 3.998 3.998 4.038 -0.040 RESID 126 (R): C 179.310 179.310 178.621 0.689 RESID 126 (R): CA 59.669 59.669 59.094 0.575 RESID 126 (R): CB 30.240 30.240 30.357 -0.117 RESID 126 (R): H 8.244 8.244 7.883 0.361 RESID 127 (E): N 115.902 115.902 117.741 -1.839 RESID 127 (E): HA 3.995 3.995 4.188 -0.193 RESID 127 (E): C 177.219 177.219 176.695 0.524 RESID 127 (E): CA 58.582 58.582 58.361 0.221 RESID 127 (E): CB 29.841 29.841 29.831 0.010 RESID 127 (E): H 7.891 7.891 7.774 0.117 RESID 128 (A): N 118.763 118.763 120.770 -2.007 RESID 128 (A): HA 4.450 4.450 4.439 0.011 RESID 128 (A): C 177.888 177.888 175.582 2.306 RESID 128 (A): CA 51.921 51.921 51.177 0.744 RESID 128 (A): CB 21.491 21.491 19.174 2.317 RESID 128 (A): H 7.298 7.298 7.154 0.144 RESID 129 (D): N 117.823 117.823 119.287 -1.464 RESID 129 (D): HA 4.455 4.455 5.240 -0.785 RESID 129 (D): C 175.969 175.969 176.288 -0.319 RESID 129 (D): CA 54.259 54.259 53.002 1.257 RESID 129 (D): CB 40.432 40.432 41.155 -0.723 RESID 129 (D): H 7.997 7.997 7.508 0.489 RESID 130 (I): N 127.724 127.724 123.539 4.185 RESID 130 (I): HA 3.976 3.976 3.917 0.059 RESID 130 (I): C 177.720 177.720 177.488 0.232 RESID 130 (I): CA 62.755 62.755 63.376 -0.621 RESID 130 (I): CB 38.248 38.248 38.332 -0.084 RESID 130 (I): H 8.408 8.408 8.693 -0.285 RESID 131 (D): N 116.998 116.998 118.277 -1.279 RESID 131 (D): HA 4.542 4.542 4.626 -0.084 RESID 131 (D): C 178.247 178.247 177.592 0.655 RESID 131 (D): CA 53.739 53.739 55.099 -1.360 RESID 131 (D): CB 39.838 39.838 41.076 -1.238 RESID 131 (D): H 8.224 8.224 7.919 0.305 RESID 132 (G): N 108.645 108.645 108.559 0.086 RESID 132 (G): C 175.298 175.298 174.798 0.500 RESID 132 (G): CA 47.360 47.360 46.324 1.036 RESID 132 (G): H 7.585 7.585 8.514 -0.929 RESID 133 (D): N 120.990 120.990 119.808 1.182 RESID 133 (D): HA 4.613 4.613 4.657 -0.044 RESID 133 (D): C 179.110 179.110 177.818 1.292 RESID 133 (D): CA 53.569 53.569 53.842 -0.273 RESID 133 (D): CB 40.360 40.360 41.119 -0.759 RESID 133 (D): H 8.371 8.371 8.004 0.367 RESID 134 (G): N 115.313 115.313 107.908 7.405 RESID 134 (G): C 172.177 172.177 172.905 -0.728 RESID 134 (G): CA 46.050 46.050 45.012 1.038 RESID 134 (G): H 10.474 10.474 8.028 2.446 RESID 135 (H): N 116.095 116.095 116.620 -0.525 RESID 135 (H): HA 5.049 5.049 5.367 -0.318 RESID 135 (H): C 174.742 174.742 174.274 0.468 RESID 135 (H): CA 54.109 54.109 54.862 -0.753 RESID 135 (H): CB 34.766 34.766 34.006 0.760 RESID 135 (H): H 8.299 8.299 8.412 -0.113 RESID 136 (I): N 124.511 124.511 122.542 1.969 RESID 136 (I): HA 5.168 5.168 4.277 0.891 RESID 136 (I): C 175.993 175.993 175.167 0.826 RESID 136 (I): CA 59.892 59.892 60.857 -0.965 RESID 136 (I): CB 39.390 39.390 38.542 0.848 RESID 136 (I): H 9.286 9.286 8.243 1.043 RESID 137 (N): N 129.252 129.252 124.565 4.687 RESID 137 (N): HA 5.436 5.436 5.341 0.095 RESID 137 (N): C 175.376 175.376 176.278 -0.902 RESID 137 (N): CA 51.057 51.057 51.225 -0.168 RESID 137 (N): CB 37.942 37.942 41.883 -3.941 RESID 137 (N): H 9.478 9.478 8.974 0.504 RESID 138 (Y): N 119.148 119.148 122.108 -2.960 RESID 138 (Y): HA 3.507 3.507 4.156 -0.649 RESID 138 (Y): C 176.123 176.123 177.310 -1.187 RESID 138 (Y): CA 62.760 62.760 62.575 0.185 RESID 138 (Y): CB 37.477 37.477 38.686 -1.209 RESID 138 (Y): H 8.673 8.673 9.050 -0.377 RESID 139 (E): N 118.718 118.718 119.160 -0.442 RESID 139 (E): HA 3.662 3.662 4.074 -0.412 RESID 139 (E): C 180.434 180.434 178.730 1.704 RESID 139 (E): CA 60.112 60.112 59.655 0.457 RESID 139 (E): CB 29.048 29.048 29.253 -0.205 RESID 139 (E): H 8.079 8.079 8.119 -0.040 RESID 140 (E): N 119.561 119.561 119.889 -0.328 RESID 140 (E): HA 3.994 3.994 4.153 -0.159 RESID 140 (E): C 179.295 179.295 178.900 0.395 RESID 140 (E): CA 58.304 58.304 58.985 -0.681 RESID 140 (E): CB 29.903 29.903 29.533 0.370 RESID 140 (E): H 8.814 8.814 8.063 0.751 RESID 141 (F): N 124.341 124.341 121.130 3.211 RESID 141 (F): HA 3.968 3.968 4.193 -0.225 RESID 141 (F): C 176.525 176.525 177.101 -0.576 RESID 141 (F): CA 61.505 61.505 61.376 0.129 RESID 141 (F): CB 39.916 39.916 39.325 0.591 RESID 141 (F): H 8.944 8.944 8.928 0.016 RESID 142 (V): N 119.442 119.442 117.664 1.778 RESID 142 (V): HA 3.096 3.096 3.519 -0.423 RESID 142 (V): C 177.697 177.697 177.698 -0.001 RESID 142 (V): CA 67.281 67.281 66.278 1.003 RESID 142 (V): CB 31.595 31.595 31.271 0.324 RESID 142 (V): H 8.525 8.525 7.493 1.032 RESID 143 (R): N 116.201 116.201 118.351 -2.150 RESID 143 (R): HA 3.910 3.910 4.077 -0.167 RESID 143 (R): C 178.643 178.643 178.539 0.104 RESID 143 (R): CA 58.981 58.981 58.354 0.627 RESID 143 (R): CB 29.859 29.859 29.505 0.354 RESID 143 (R): H 7.318 7.318 7.231 0.087 RESID 144 (M): N 117.446 117.446 119.111 -1.665 RESID 144 (M): HA 4.108 4.108 4.170 -0.062 RESID 144 (M): C 177.259 177.259 177.664 -0.405 RESID 144 (M): CA 57.831 57.831 58.308 -0.477 RESID 144 (M): CB 33.121 33.121 32.550 0.571 RESID 144 (M): H 7.563 7.563 8.062 -0.499 RESID 145 (M): N 116.143 116.143 117.609 -1.466 RESID 145 (M): HA 4.265 4.265 4.067 0.198 RESID 145 (M): C 177.751 177.751 178.013 -0.262 RESID 145 (M): CA 55.510 55.510 57.416 -1.906 RESID 145 (M): CB 31.898 31.898 32.267 -0.370 RESID 145 (M): H 7.684 7.684 7.703 -0.019 RESID 146 (V): N 114.592 114.592 114.251 0.341 RESID 146 (V): HA 4.257 4.257 4.465 -0.208 RESID 146 (V): C 176.320 176.320 176.776 -0.456 RESID 146 (V): CA 61.800 61.800 63.302 -1.502 RESID 146 (V): CB 32.293 32.293 31.694 0.599 RESID 146 (V): H 7.771 7.771 7.306 0.465 RESID 147 (S): N 118.964 118.964 118.677 0.287 RESID 147 (S): HA 4.386 4.386 4.192 0.194 RESID 147 (S): C 173.437 173.437 173.722 -0.285 RESID 147 (S): CA 58.924 58.924 60.354 -1.430 RESID 147 (S): CB 63.615 63.615 62.856 0.759 RESID 147 (S): H 7.725 7.725 7.697 0.028 N HA C CA CB H RESID 78 (E): 5.902 -0.113 -1.875 0.141 -0.013 0.135 RESID 79 (Q): 0.226 0.201 -1.732 -2.536 1.038 -0.148 RESID 80 (D): 4.314 0.002 -0.846 -0.727 0.862 -0.211 RESID 81 (S): 0.541 0.005 0.087 0.060 0.973 0.740 RESID 82 (E): 0.736 0.248 -0.838 -1.282 0.204 0.568 RESID 83 (E): 1.897 -0.106 -0.062 0.503 0.209 0.205 RESID 84 (E): -1.402 -0.163 -0.260 1.034 -0.325 -0.067 RESID 85 (L): 1.231 0.096 -0.491 -0.007 0.390 -0.784 RESID 86 (I): 1.773 -0.212 0.672 -0.176 -0.030 0.491 RESID 87 (E): -1.395 -0.040 0.603 -0.419 -0.123 -0.078 RESID 88 (A): 0.011 -0.314 -0.861 0.213 -1.212 0.232 RESID 89 (F): 0.264 -1.123 -0.263 0.742 0.102 0.737 RESID 90 (K): -3.139 -0.302 0.185 -0.659 0.607 0.037 RESID 91 (V): 3.261 -0.463 -1.001 0.710 -0.641 -0.015 RESID 92 (F): -4.011 -0.119 -0.616 0.118 1.388 -0.912 RESID 93 (D): -3.273 -0.285 0.859 -2.855 -2.356 -0.186 RESID 94 (R): -0.293 -0.272 0.558 1.106 0.447 -0.677 RESID 95 (D): -3.226 -0.018 0.991 -1.953 -1.393 0.451 RESID 96 (G): 0.407 ----- 0.048 1.062 ----- -0.008 RESID 97 (N): 1.538 -0.170 -0.236 0.010 -1.838 -0.523 RESID 98 (G): 5.357 ----- 0.062 0.149 ----- 2.209 RESID 99 (L): -1.917 0.147 -0.177 -1.210 2.055 -0.335 RESID 100 (I): 5.008 -0.069 0.584 1.141 -0.747 1.860 RESID 101 (S): 2.864 -0.020 -0.728 -0.977 1.174 1.220 RESID 102 (A): 0.197 -0.132 -0.293 0.222 -0.114 0.297 RESID 103 (A): -1.902 -0.082 1.705 0.187 0.216 -0.301 RESID 104 (E): 0.917 0.011 -0.953 0.260 -0.497 0.070 RESID 105 (L): -0.918 0.024 -0.410 0.937 0.279 0.607 RESID 106 (R): -2.641 -0.145 0.532 0.888 0.751 0.318 RESID 107 (H): 1.407 -0.170 0.047 -0.412 1.430 -0.097 RESID 108 (V): -0.073 -0.210 0.803 1.164 0.948 0.567 RESID 109 (M): -3.787 -0.047 0.217 0.000 -0.829 -0.182 RESID 110 (T): 0.127 -0.221 1.028 0.764 0.386 0.075 RESID 111 (N): 2.342 -0.121 -0.634 0.530 -0.018 0.233 RESID 112 (L): 0.219 0.233 -1.179 -1.299 -1.106 -0.041 RESID 113 (G): 0.112 ----- 0.628 1.507 ----- 0.182 RESID 114 (E): 0.503 -0.018 0.149 -1.758 -3.024 0.054 RESID 115 (K): -1.408 0.132 -0.302 -0.557 -0.559 0.214 RESID 116 (L): -0.721 0.184 1.317 0.748 0.043 -0.364 RESID 117 (T): 1.166 -0.025 -0.037 0.401 0.395 0.979 RESID 118 (D): 0.567 -0.039 0.992 0.320 -0.525 0.134 RESID 119 (D): 0.105 0.012 0.277 0.436 0.351 -0.352 RESID 120 (E): -0.130 -0.079 0.849 -0.168 0.727 0.102 RESID 121 (V): 1.213 -0.009 -0.829 0.007 -0.084 -0.044 RESID 122 (D): 0.422 0.037 0.643 0.296 -0.071 0.158 RESID 123 (E): 0.046 -0.122 -1.184 0.190 -0.262 0.273 RESID 124 (M): 1.484 -0.157 -0.207 0.223 0.447 -0.022 RESID 125 (I): -0.681 -0.337 -0.449 0.498 -1.074 0.039 RESID 126 (R): -1.616 -0.040 0.689 0.575 -0.117 0.361 RESID 127 (E): -1.839 -0.193 0.524 0.221 0.010 0.117 RESID 128 (A): -2.007 0.011 2.306 0.744 2.317 0.144 RESID 129 (D): -1.464 -0.785 -0.319 1.257 -0.723 0.489 RESID 130 (I): 4.185 0.059 0.232 -0.621 -0.084 -0.285 RESID 131 (D): -1.279 -0.084 0.655 -1.360 -1.238 0.305 RESID 132 (G): 0.086 ----- 0.500 1.036 ----- -0.929 RESID 133 (D): 1.182 -0.044 1.292 -0.273 -0.759 0.367 RESID 134 (G): 7.405 ----- -0.728 1.038 ----- 2.446 RESID 135 (H): -0.525 -0.318 0.468 -0.753 0.760 -0.113 RESID 136 (I): 1.969 0.891 0.826 -0.965 0.848 1.043 RESID 137 (N): 4.687 0.095 -0.902 -0.168 -3.941 0.504 RESID 138 (Y): -2.960 -0.649 -1.187 0.185 -1.209 -0.377 RESID 139 (E): -0.442 -0.412 1.704 0.457 -0.205 -0.040 RESID 140 (E): -0.328 -0.159 0.395 -0.681 0.370 0.751 RESID 141 (F): 3.211 -0.225 -0.576 0.129 0.591 0.016 RESID 142 (V): 1.778 -0.423 -0.001 1.003 0.324 1.032 RESID 143 (R): -2.150 -0.167 0.104 0.627 0.354 0.087 RESID 144 (M): -1.665 -0.062 -0.405 -0.477 0.571 -0.499 RESID 145 (M): -1.466 0.198 -0.262 -1.906 -0.370 -0.019 RESID 146 (V): 0.341 -0.208 -0.456 -1.502 0.599 0.465 RESID 147 (S): 0.287 0.194 -0.285 -1.430 0.759 0.028 DATA CS_STAT_INFO N RMS: 2.334 ppm Count: 70 Average Difference: -0.323 +/- 2.329 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 76 Average Difference: 0.059 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.798 ppm Count: 71 Average Difference: -0.033 +/- 0.803 ppm DATA CS_STAT_INFO CA RMS: 0.931 ppm Count: 71 Average Difference: 0.046 +/- 0.937 ppm DATA CS_STAT_INFO CB RMS: 1.037 ppm Count: 66 Average Difference: 0.041 +/- 1.044 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 70 Average Difference: -0.196 +/- 0.604 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 77 (K): HA 4.355 4.355 4.589 -0.234 RESID 77 (K): C 176.202 176.202 175.352 0.850 RESID 77 (K): CA 56.379 56.379 56.230 0.149 RESID 77 (K): CB 32.944 32.944 34.269 -1.325 RESID 78 (E): N 123.146 123.146 123.423 -0.277 RESID 78 (E): HA 4.234 4.234 4.269 -0.035 RESID 78 (E): C 176.521 176.521 178.331 -1.810 RESID 78 (E): CA 57.084 57.084 58.554 -1.470 RESID 78 (E): CB 29.974 29.974 30.301 -0.327 RESID 78 (E): H 8.747 8.747 8.755 -0.008 RESID 79 (Q): N 120.488 120.488 118.949 1.539 RESID 79 (Q): HA 4.336 4.336 4.179 0.157 RESID 79 (Q): C 175.676 175.676 177.756 -2.080 RESID 79 (Q): CA 56.033 56.033 58.685 -2.652 RESID 79 (Q): CB 29.556 29.556 28.968 0.588 RESID 79 (Q): H 8.432 8.432 8.224 0.208 RESID 80 (D): N 121.743 121.743 118.286 3.457 RESID 80 (D): HA 4.654 4.654 4.591 0.063 RESID 80 (D): C 176.282 176.282 177.321 -1.039 RESID 80 (D): CA 54.536 54.536 55.779 -1.243 RESID 80 (D): CB 41.280 41.280 40.551 0.729 RESID 80 (D): H 8.406 8.406 8.565 -0.159 RESID 81 (S): N 116.240 116.240 112.427 3.813 RESID 81 (S): HA 4.501 4.501 4.392 0.109 RESID 81 (S): C 175.181 175.181 174.651 0.530 RESID 81 (S): CA 58.553 58.553 58.867 -0.314 RESID 81 (S): CB 64.017 64.017 62.837 1.180 RESID 81 (S): H 8.381 8.381 7.318 1.063 RESID 82 (E): N 123.005 123.005 119.138 3.867 RESID 82 (E): HA 4.224 4.224 4.367 -0.143 RESID 82 (E): C 177.429 177.429 177.969 -0.540 RESID 82 (E): CA 58.624 58.624 58.041 0.583 RESID 82 (E): CB 29.652 29.652 30.592 -0.940 RESID 82 (E): H 8.635 8.635 7.484 1.151 RESID 83 (E): N 118.813 118.813 118.447 0.366 RESID 83 (E): HA 4.065 4.065 4.391 -0.326 RESID 83 (E): C 178.511 178.511 178.371 0.140 RESID 83 (E): CA 59.436 59.436 57.858 1.578 RESID 83 (E): CB 29.487 29.487 29.852 -0.364 RESID 83 (E): H 8.436 8.436 8.577 -0.141 RESID 84 (E): N 118.916 118.916 120.047 -1.131 RESID 84 (E): HA 4.228 4.228 4.299 -0.071 RESID 84 (E): C 178.869 178.869 178.225 0.644 RESID 84 (E): CA 59.003 59.003 58.747 0.256 RESID 84 (E): CB 29.997 29.997 30.239 -0.242 RESID 84 (E): H 8.132 8.132 7.672 0.460 RESID 85 (L): N 121.056 121.056 118.586 2.470 RESID 85 (L): HA 4.325 4.325 4.332 -0.007 RESID 85 (L): C 178.906 178.906 178.772 0.134 RESID 85 (L): CA 57.921 57.921 56.937 0.984 RESID 85 (L): CB 41.983 41.983 41.667 0.316 RESID 85 (L): H 8.027 8.027 8.067 -0.040 RESID 86 (I): N 121.050 121.050 120.593 0.457 RESID 86 (I): HA 3.825 3.825 3.846 -0.021 RESID 86 (I): C 178.159 178.159 177.488 0.671 RESID 86 (I): CA 64.848 64.848 65.160 -0.312 RESID 86 (I): CB 38.148 38.148 38.078 0.070 RESID 86 (I): H 8.230 8.230 8.269 -0.039 RESID 87 (E): N 118.341 118.341 118.798 -0.457 RESID 87 (E): HA 4.012 4.012 4.099 -0.087 RESID 87 (E): C 179.183 179.183 178.756 0.427 RESID 87 (E): CA 59.078 59.078 59.430 -0.352 RESID 87 (E): CB 29.369 29.369 29.447 -0.078 RESID 87 (E): H 7.718 7.718 7.977 -0.259 RESID 88 (A): N 121.292 121.292 122.149 -0.857 RESID 88 (A): HA 3.880 3.880 4.364 -0.484 RESID 88 (A): C 178.594 178.594 179.368 -0.774 RESID 88 (A): CA 55.200 55.200 54.586 0.614 RESID 88 (A): CB 17.291 17.291 18.642 -1.351 RESID 88 (A): H 8.038 8.038 7.546 0.492 RESID 89 (F): N 118.869 118.869 119.261 -0.392 RESID 89 (F): HA 2.974 2.974 3.470 -0.496 RESID 89 (F): C 176.920 176.920 176.736 0.184 RESID 89 (F): CA 62.274 62.274 61.181 1.093 RESID 89 (F): CB 39.238 39.238 39.251 -0.013 RESID 89 (F): H 8.442 8.442 8.555 -0.113 RESID 90 (K): N 114.673 114.673 118.260 -3.587 RESID 90 (K): HA 3.826 3.826 4.258 -0.432 RESID 90 (K): C 178.143 178.143 177.754 0.389 RESID 90 (K): CA 58.993 58.993 59.062 -0.069 RESID 90 (K): CB 32.835 32.835 32.576 0.259 RESID 90 (K): H 7.651 7.651 7.620 0.031 RESID 91 (V): N 118.655 118.655 118.470 0.185 RESID 91 (V): HA 3.289 3.289 3.792 -0.503 RESID 91 (V): C 176.506 176.506 177.090 -0.584 RESID 91 (V): CA 65.581 65.581 64.429 1.152 RESID 91 (V): CB 30.954 30.954 32.106 -1.152 RESID 91 (V): H 7.289 7.289 7.441 -0.152 RESID 92 (F): N 115.100 115.100 117.834 -2.734 RESID 92 (F): HA 4.131 4.131 4.156 -0.025 RESID 92 (F): C 175.735 175.735 175.946 -0.211 RESID 92 (F): CA 60.560 60.560 59.950 0.610 RESID 92 (F): CB 40.660 40.660 38.940 1.720 RESID 92 (F): H 6.788 6.788 7.606 -0.819 RESID 93 (D): N 115.789 115.789 117.990 -2.201 RESID 93 (D): HA 4.508 4.508 4.403 0.105 RESID 93 (D): C 177.583 177.583 176.887 0.696 RESID 93 (D): CA 51.872 51.872 53.986 -2.114 RESID 93 (D): CB 38.448 38.448 39.384 -0.936 RESID 93 (D): H 7.720 7.720 7.587 0.133 RESID 94 (R): N 124.129 124.129 122.795 1.334 RESID 94 (R): HA 3.817 3.817 3.844 -0.027 RESID 94 (R): C 178.022 178.022 177.468 0.554 RESID 94 (R): CA 59.454 59.454 58.814 0.640 RESID 94 (R): CB 30.867 30.867 30.149 0.718 RESID 94 (R): H 7.511 7.511 7.995 -0.484 RESID 95 (D): N 113.762 113.762 115.228 -1.466 RESID 95 (D): HA 4.531 4.531 4.436 0.095 RESID 95 (D): C 177.952 177.952 177.454 0.498 RESID 95 (D): CA 53.019 53.019 54.350 -1.331 RESID 95 (D): CB 39.675 39.675 40.413 -0.737 RESID 95 (D): H 8.278 8.278 7.726 0.552 RESID 96 (G): N 108.646 108.646 108.399 0.247 RESID 96 (G): C 175.040 175.040 175.233 -0.193 RESID 96 (G): CA 47.097 47.097 45.851 1.246 RESID 96 (G): H 7.745 7.745 7.776 -0.031 RESID 97 (N): N 119.389 119.389 118.425 0.964 RESID 97 (N): HA 4.611 4.611 4.592 0.019 RESID 97 (N): C 176.101 176.101 176.597 -0.496 RESID 97 (N): CA 52.563 52.563 52.700 -0.137 RESID 97 (N): CB 37.775 37.775 39.051 -1.276 RESID 97 (N): H 8.202 8.202 8.570 -0.368 RESID 98 (G): N 113.536 113.536 107.266 6.270 RESID 98 (G): C 172.995 172.995 173.461 -0.466 RESID 98 (G): CA 45.281 45.281 45.117 0.164 RESID 98 (G): H 10.849 10.849 7.809 3.040 RESID 99 (L): N 119.091 119.091 119.552 -0.461 RESID 99 (L): HA 4.885 4.885 4.939 -0.054 RESID 99 (L): C 175.779 175.779 175.624 0.155 RESID 99 (L): CA 52.679 52.679 53.285 -0.606 RESID 99 (L): CB 46.301 46.301 46.233 0.068 RESID 99 (L): H 7.491 7.491 8.706 -1.215 RESID 100 (I): N 128.255 128.255 120.879 7.376 RESID 100 (I): HA 4.708 4.708 4.519 0.189 RESID 100 (I): C 175.828 175.828 175.839 -0.011 RESID 100 (I): CA 61.451 61.451 60.086 1.365 RESID 100 (I): CB 38.773 38.773 38.804 -0.031 RESID 100 (I): H 9.961 9.961 8.081 1.880 RESID 101 (S): N 124.506 124.506 123.870 0.636 RESID 101 (S): HA 4.783 4.783 4.870 -0.087 RESID 101 (S): C 174.834 174.834 175.630 -0.796 RESID 101 (S): CA 55.506 55.506 57.710 -2.204 RESID 101 (S): CB 67.093 67.093 65.168 1.925 RESID 101 (S): H 9.270 9.270 8.115 1.155 RESID 102 (A): N 123.242 123.242 122.821 0.421 RESID 102 (A): HA 3.872 3.872 4.165 -0.293 RESID 102 (A): C 179.294 179.294 179.163 0.131 RESID 102 (A): CA 55.722 55.722 55.099 0.623 RESID 102 (A): CB 17.942 17.942 18.491 -0.549 RESID 102 (A): H 9.219 9.219 8.892 0.327 RESID 103 (A): N 118.440 118.440 121.237 -2.797 RESID 103 (A): HA 4.065 4.065 3.961 0.104 RESID 103 (A): C 181.791 181.791 179.513 2.278 RESID 103 (A): CA 55.100 55.100 54.869 0.231 RESID 103 (A): CB 18.303 18.303 18.470 -0.167 RESID 103 (A): H 8.206 8.206 7.782 0.424 RESID 104 (E): N 120.314 120.314 119.037 1.277 RESID 104 (E): HA 4.022 4.022 4.053 -0.031 RESID 104 (E): C 178.034 178.034 178.978 -0.944 RESID 104 (E): CA 59.680 59.680 59.043 0.637 RESID 104 (E): CB 28.956 28.956 29.627 -0.671 RESID 104 (E): H 7.905 7.905 7.661 0.244 RESID 105 (L): N 119.500 119.500 120.137 -0.637 RESID 105 (L): HA 4.109 4.109 4.043 0.066 RESID 105 (L): C 178.607 178.607 178.608 -0.001 RESID 105 (L): CA 58.633 58.633 57.760 0.873 RESID 105 (L): CB 42.242 42.242 42.167 0.075 RESID 105 (L): H 8.586 8.586 7.760 0.826 RESID 106 (R): N 116.602 116.602 118.694 -2.092 RESID 106 (R): HA 3.831 3.831 4.008 -0.177 RESID 106 (R): C 178.932 178.932 178.465 0.467 RESID 106 (R): CA 60.018 60.018 58.713 1.305 RESID 106 (R): CB 30.671 30.671 29.977 0.694 RESID 106 (R): H 8.690 8.690 7.633 1.057 RESID 107 (H): N 119.516 119.516 118.944 0.572 RESID 107 (H): HA 4.199 4.199 4.222 -0.023 RESID 107 (H): C 177.974 177.974 177.489 0.485 RESID 107 (H): CA 60.144 60.144 60.119 0.025 RESID 107 (H): CB 31.385 31.385 30.101 1.284 RESID 107 (H): H 7.992 7.992 7.920 0.072 RESID 108 (V): N 119.415 119.415 115.592 3.823 RESID 108 (V): HA 3.565 3.565 3.666 -0.101 RESID 108 (V): C 178.357 178.357 177.117 1.240 RESID 108 (V): CA 66.815 66.815 65.704 1.111 RESID 108 (V): CB 31.998 31.998 31.070 0.928 RESID 108 (V): H 8.770 8.770 7.446 1.324 RESID 109 (M): N 115.732 115.732 119.509 -3.777 RESID 109 (M): HA 4.244 4.244 4.219 0.025 RESID 109 (M): C 178.815 178.815 178.206 0.609 RESID 109 (M): CA 58.435 58.435 57.797 0.638 RESID 109 (M): CB 30.722 30.722 31.332 -0.611 RESID 109 (M): H 8.498 8.498 7.658 0.840 RESID 110 (T): N 114.958 114.958 113.440 1.518 RESID 110 (T): HA 3.995 3.995 4.085 -0.090 RESID 110 (T): C 178.024 178.024 176.504 1.520 RESID 110 (T): CA 66.750 66.750 65.764 0.986 RESID 110 (T): CB 68.435 68.435 68.507 -0.072 RESID 110 (T): H 7.869 7.869 7.874 -0.005 RESID 111 (N): N 122.242 122.242 119.277 2.965 RESID 111 (N): HA 4.443 4.443 4.611 -0.168 RESID 111 (N): C 176.395 176.395 177.210 -0.815 RESID 111 (N): CA 55.992 55.992 55.308 0.684 RESID 111 (N): CB 38.394 38.394 38.489 -0.095 RESID 111 (N): H 7.798 7.798 7.445 0.353 RESID 112 (L): N 118.707 118.707 118.773 -0.066 RESID 112 (L): HA 4.410 4.410 4.265 0.145 RESID 112 (L): C 176.732 176.732 177.647 -0.915 RESID 112 (L): CA 54.760 54.760 56.002 -1.242 RESID 112 (L): CB 41.340 41.340 41.863 -0.523 RESID 112 (L): H 7.906 7.906 8.130 -0.224 RESID 113 (G): N 105.912 105.912 106.840 -0.928 RESID 113 (G): C 174.243 174.243 173.655 0.588 RESID 113 (G): CA 45.913 45.913 44.576 1.337 RESID 113 (G): H 7.646 7.646 7.636 0.010 RESID 114 (E): N 120.382 120.382 119.906 0.476 RESID 114 (E): HA 4.449 4.449 4.493 -0.044 RESID 114 (E): C 174.862 174.862 175.325 -0.463 RESID 114 (E): CA 54.226 54.226 55.782 -1.556 RESID 114 (E): CB 30.091 30.091 33.158 -3.067 RESID 114 (E): H 8.092 8.092 8.090 0.002 RESID 115 (K): N 124.202 124.202 123.904 0.298 RESID 115 (K): HA 4.340 4.340 4.433 -0.093 RESID 115 (K): C 175.509 175.509 175.634 -0.125 RESID 115 (K): CA 55.801 55.801 55.983 -0.182 RESID 115 (K): CB 31.785 31.785 33.192 -1.407 RESID 115 (K): H 8.540 8.540 8.379 0.161 RESID 116 (L): N 125.733 125.733 123.139 2.594 RESID 116 (L): HA 4.819 4.819 4.582 0.237 RESID 116 (L): C 177.972 177.972 176.684 1.288 RESID 116 (L): CA 53.787 53.787 53.884 -0.097 RESID 116 (L): CB 44.938 44.938 45.798 -0.860 RESID 116 (L): H 8.127 8.127 8.404 -0.277 RESID 117 (T): N 114.717 114.717 115.228 -0.511 RESID 117 (T): HA 4.460 4.460 4.246 0.214 RESID 117 (T): C 175.475 175.475 175.175 0.300 RESID 117 (T): CA 60.638 60.638 61.702 -1.064 RESID 117 (T): CB 70.812 70.812 69.794 1.018 RESID 117 (T): H 9.298 9.298 8.501 0.797 RESID 118 (D): N 120.800 120.800 118.883 1.917 RESID 118 (D): HA 4.238 4.238 4.461 -0.223 RESID 118 (D): C 178.667 178.667 178.208 0.459 RESID 118 (D): CA 58.058 58.058 57.585 0.473 RESID 118 (D): CB 39.564 39.564 41.055 -1.491 RESID 118 (D): H 8.872 8.872 8.688 0.184 RESID 119 (D): N 118.011 118.011 118.832 -0.821 RESID 119 (D): HA 4.418 4.418 4.529 -0.111 RESID 119 (D): C 178.662 178.662 178.460 0.202 RESID 119 (D): CA 57.108 57.108 56.877 0.231 RESID 119 (D): CB 40.316 40.316 40.967 -0.651 RESID 119 (D): H 8.311 8.311 8.461 -0.150 RESID 120 (E): N 120.926 120.926 120.013 0.913 RESID 120 (E): HA 3.996 3.996 4.021 -0.025 RESID 120 (E): C 179.894 179.894 179.051 0.843 RESID 120 (E): CA 59.272 59.272 59.291 -0.019 RESID 120 (E): CB 30.355 30.355 29.819 0.536 RESID 120 (E): H 7.711 7.711 7.817 -0.106 RESID 121 (V): N 120.807 120.807 118.615 2.192 RESID 121 (V): HA 3.597 3.597 3.841 -0.244 RESID 121 (V): C 177.225 177.225 177.981 -0.756 RESID 121 (V): CA 66.936 66.936 65.001 1.935 RESID 121 (V): CB 31.327 31.327 31.741 -0.414 RESID 121 (V): H 8.093 8.093 7.452 0.641 RESID 122 (D): N 119.435 119.435 120.170 -0.735 RESID 122 (D): HA 4.326 4.326 4.250 0.076 RESID 122 (D): C 179.112 179.112 178.205 0.907 RESID 122 (D): CA 57.613 57.613 57.982 -0.369 RESID 122 (D): CB 40.525 40.525 40.826 -0.301 RESID 122 (D): H 7.992 7.992 7.816 0.176 RESID 123 (E): N 119.496 119.496 118.329 1.167 RESID 123 (E): HA 4.000 4.000 4.152 -0.152 RESID 123 (E): C 177.979 177.979 178.823 -0.844 RESID 123 (E): CA 59.242 59.242 59.061 0.181 RESID 123 (E): CB 29.471 29.471 29.811 -0.341 RESID 123 (E): H 7.959 7.959 8.002 -0.043 RESID 124 (M): N 119.608 119.608 119.122 0.486 RESID 124 (M): HA 4.012 4.012 4.234 -0.222 RESID 124 (M): C 178.784 178.784 178.758 0.026 RESID 124 (M): CA 59.374 59.374 59.018 0.356 RESID 124 (M): CB 33.196 33.196 32.916 0.280 RESID 124 (M): H 7.801 7.801 7.803 -0.002 RESID 125 (I): N 117.471 117.471 119.845 -2.374 RESID 125 (I): HA 3.492 3.492 3.801 -0.309 RESID 125 (I): C 177.146 177.146 178.173 -1.027 RESID 125 (I): CA 64.399 64.399 63.640 0.759 RESID 125 (I): CB 36.555 36.555 36.515 0.040 RESID 125 (I): H 7.928 7.928 8.259 -0.331 RESID 126 (R): N 118.017 118.017 119.548 -1.531 RESID 126 (R): HA 3.998 3.998 3.974 0.024 RESID 126 (R): C 179.310 179.310 178.204 1.106 RESID 126 (R): CA 59.669 59.669 59.818 -0.149 RESID 126 (R): CB 30.240 30.240 30.029 0.211 RESID 126 (R): H 8.244 8.244 7.668 0.576 RESID 127 (E): N 115.902 115.902 116.680 -0.778 RESID 127 (E): HA 3.995 3.995 4.208 -0.213 RESID 127 (E): C 177.219 177.219 177.654 -0.435 RESID 127 (E): CA 58.582 58.582 58.207 0.375 RESID 127 (E): CB 29.841 29.841 30.018 -0.177 RESID 127 (E): H 7.891 7.891 7.637 0.254 RESID 128 (A): N 118.763 118.763 120.079 -1.316 RESID 128 (A): HA 4.450 4.450 4.361 0.089 RESID 128 (A): C 177.888 177.888 177.797 0.091 RESID 128 (A): CA 51.921 51.921 53.170 -1.249 RESID 128 (A): CB 21.491 21.491 20.027 1.464 RESID 128 (A): H 7.298 7.298 7.358 -0.060 RESID 129 (D): N 117.823 117.823 121.348 -3.525 RESID 129 (D): HA 4.455 4.455 4.972 -0.517 RESID 129 (D): C 175.969 175.969 176.996 -1.027 RESID 129 (D): CA 54.259 54.259 54.040 0.219 RESID 129 (D): CB 40.432 40.432 39.476 0.956 RESID 129 (D): H 7.997 7.997 8.428 -0.431 RESID 130 (I): N 127.724 127.724 121.412 6.312 RESID 130 (I): HA 3.976 3.976 3.783 0.193 RESID 130 (I): C 177.720 177.720 177.007 0.713 RESID 130 (I): CA 62.755 62.755 64.072 -1.317 RESID 130 (I): CB 38.248 38.248 38.002 0.246 RESID 130 (I): H 8.408 8.408 7.589 0.819 RESID 131 (D): N 116.998 116.998 118.713 -1.715 RESID 131 (D): HA 4.542 4.542 4.462 0.080 RESID 131 (D): C 178.247 178.247 177.430 0.817 RESID 131 (D): CA 53.739 53.739 54.614 -0.875 RESID 131 (D): CB 39.838 39.838 41.010 -1.172 RESID 131 (D): H 8.224 8.224 8.023 0.201 RESID 132 (G): N 108.645 108.645 106.735 1.910 RESID 132 (G): C 175.298 175.298 174.641 0.657 RESID 132 (G): CA 47.360 47.360 45.597 1.763 RESID 132 (G): H 7.585 7.585 7.959 -0.374 RESID 133 (D): N 120.990 120.990 119.992 0.998 RESID 133 (D): HA 4.613 4.613 4.732 -0.119 RESID 133 (D): C 179.110 179.110 177.135 1.975 RESID 133 (D): CA 53.569 53.569 53.520 0.049 RESID 133 (D): CB 40.360 40.360 41.533 -1.173 RESID 133 (D): H 8.371 8.371 8.080 0.291 RESID 134 (G): N 115.313 115.313 107.270 8.043 RESID 134 (G): C 172.177 172.177 173.549 -1.372 RESID 134 (G): CA 46.050 46.050 45.159 0.891 RESID 134 (G): H 10.474 10.474 7.845 2.629 RESID 135 (H): N 116.095 116.095 119.632 -3.537 RESID 135 (H): HA 5.049 5.049 4.796 0.253 RESID 135 (H): C 174.742 174.742 174.444 0.298 RESID 135 (H): CA 54.109 54.109 54.104 0.005 RESID 135 (H): CB 34.766 34.766 31.387 3.379 RESID 135 (H): H 8.299 8.299 7.487 0.812 RESID 136 (I): N 124.511 124.511 126.146 -1.635 RESID 136 (I): HA 5.168 5.168 4.272 0.896 RESID 136 (I): C 175.993 175.993 175.957 0.036 RESID 136 (I): CA 59.892 59.892 61.802 -1.910 RESID 136 (I): CB 39.390 39.390 37.010 2.380 RESID 136 (I): H 9.286 9.286 8.278 1.008 RESID 137 (N): N 129.252 129.252 125.968 3.284 RESID 137 (N): HA 5.436 5.436 5.009 0.427 RESID 137 (N): C 175.376 175.376 176.218 -0.842 RESID 137 (N): CA 51.057 51.057 52.044 -0.987 RESID 137 (N): CB 37.942 37.942 40.971 -3.029 RESID 137 (N): H 9.478 9.478 8.364 1.114 RESID 138 (Y): N 119.148 119.148 121.735 -2.587 RESID 138 (Y): HA 3.507 3.507 3.314 0.193 RESID 138 (Y): C 176.123 176.123 177.278 -1.155 RESID 138 (Y): CA 62.760 62.760 62.676 0.084 RESID 138 (Y): CB 37.477 37.477 38.573 -1.096 RESID 138 (Y): H 8.673 8.673 8.747 -0.074 RESID 139 (E): N 118.718 118.718 118.116 0.602 RESID 139 (E): HA 3.662 3.662 4.041 -0.379 RESID 139 (E): C 180.434 180.434 178.774 1.660 RESID 139 (E): CA 60.112 60.112 60.119 -0.007 RESID 139 (E): CB 29.048 29.048 29.184 -0.136 RESID 139 (E): H 8.079 8.079 8.789 -0.710 RESID 140 (E): N 119.561 119.561 119.885 -0.324 RESID 140 (E): HA 3.994 3.994 4.070 -0.076 RESID 140 (E): C 179.295 179.295 179.028 0.267 RESID 140 (E): CA 58.304 58.304 59.099 -0.795 RESID 140 (E): CB 29.903 29.903 29.447 0.456 RESID 140 (E): H 8.814 8.814 8.268 0.546 RESID 141 (F): N 124.341 124.341 120.085 4.256 RESID 141 (F): HA 3.968 3.968 4.273 -0.305 RESID 141 (F): C 176.525 176.525 176.778 -0.253 RESID 141 (F): CA 61.505 61.505 60.655 0.850 RESID 141 (F): CB 39.916 39.916 39.185 0.731 RESID 141 (F): H 8.944 8.944 8.443 0.501 RESID 142 (V): N 119.442 119.442 119.145 0.297 RESID 142 (V): HA 3.096 3.096 3.320 -0.224 RESID 142 (V): C 177.697 177.697 177.668 0.029 RESID 142 (V): CA 67.281 67.281 66.687 0.594 RESID 142 (V): CB 31.595 31.595 31.234 0.361 RESID 142 (V): H 8.525 8.525 7.087 1.438 RESID 143 (R): N 116.201 116.201 117.826 -1.625 RESID 143 (R): HA 3.910 3.910 3.970 -0.060 RESID 143 (R): C 178.643 178.643 178.108 0.535 RESID 143 (R): CA 58.981 58.981 58.837 0.144 RESID 143 (R): CB 29.859 29.859 29.670 0.189 RESID 143 (R): H 7.318 7.318 7.522 -0.204 RESID 144 (M): N 117.446 117.446 118.892 -1.446 RESID 144 (M): HA 4.108 4.108 4.074 0.034 RESID 144 (M): C 177.259 177.259 178.412 -1.153 RESID 144 (M): CA 57.831 57.831 58.827 -0.996 RESID 144 (M): CB 33.121 33.121 32.582 0.539 RESID 144 (M): H 7.563 7.563 7.364 0.199 RESID 145 (M): N 116.143 116.143 118.045 -1.902 RESID 145 (M): HA 4.265 4.265 4.017 0.248 RESID 145 (M): C 177.751 177.751 178.101 -0.350 RESID 145 (M): CA 55.510 55.510 58.220 -2.710 RESID 145 (M): CB 31.898 31.898 32.302 -0.404 RESID 145 (M): H 7.684 7.684 7.858 -0.174 RESID 146 (V): N 114.592 114.592 112.655 1.937 RESID 146 (V): HA 4.257 4.257 4.258 -0.001 RESID 146 (V): C 176.320 176.320 176.078 0.242 RESID 146 (V): CA 61.800 61.800 60.428 1.372 RESID 146 (V): CB 32.293 32.293 29.825 2.468 RESID 146 (V): H 7.771 7.771 7.827 -0.056 RESID 147 (S): N 118.964 118.964 114.834 4.130 RESID 147 (S): HA 4.386 4.386 4.216 0.170 RESID 147 (S): C 173.437 173.437 174.971 -1.534 RESID 147 (S): CA 58.924 58.924 60.327 -1.403 RESID 147 (S): CB 63.615 63.615 63.795 -0.180 RESID 147 (S): H 7.725 7.725 7.640 0.085 N HA C CA CB H RESID 78 (E): -0.277 -0.035 -1.810 -1.470 -0.327 -0.008 RESID 79 (Q): 1.539 0.157 -2.080 -2.652 0.588 0.208 RESID 80 (D): 3.457 0.063 -1.039 -1.243 0.729 -0.159 RESID 81 (S): 3.813 0.109 0.530 -0.314 1.180 1.063 RESID 82 (E): 3.867 -0.143 -0.540 0.583 -0.940 1.151 RESID 83 (E): 0.366 -0.326 0.140 1.578 -0.364 -0.141 RESID 84 (E): -1.131 -0.071 0.644 0.256 -0.242 0.460 RESID 85 (L): 2.470 -0.007 0.134 0.984 0.316 -0.040 RESID 86 (I): 0.457 -0.021 0.671 -0.312 0.070 -0.039 RESID 87 (E): -0.457 -0.087 0.427 -0.352 -0.078 -0.259 RESID 88 (A): -0.857 -0.484 -0.774 0.614 -1.351 0.492 RESID 89 (F): -0.392 -0.496 0.184 1.093 -0.013 -0.113 RESID 90 (K): -3.587 -0.432 0.389 -0.069 0.259 0.031 RESID 91 (V): 0.185 -0.503 -0.584 1.152 -1.152 -0.152 RESID 92 (F): -2.734 -0.025 -0.211 0.610 1.720 -0.819 RESID 93 (D): -2.201 0.105 0.696 -2.114 -0.936 0.133 RESID 94 (R): 1.334 -0.027 0.554 0.640 0.718 -0.484 RESID 95 (D): -1.466 0.095 0.498 -1.331 -0.737 0.552 RESID 96 (G): 0.247 ----- -0.193 1.246 ----- -0.031 RESID 97 (N): 0.964 0.019 -0.496 -0.137 -1.276 -0.368 RESID 98 (G): 6.270 ----- -0.466 0.164 ----- 3.040 RESID 99 (L): -0.461 -0.054 0.155 -0.606 0.068 -1.215 RESID 100 (I): 7.376 0.189 -0.011 1.365 -0.031 1.880 RESID 101 (S): 0.636 -0.087 -0.796 -2.204 1.925 1.155 RESID 102 (A): 0.421 -0.293 0.131 0.623 -0.549 0.327 RESID 103 (A): -2.797 0.104 2.278 0.231 -0.167 0.424 RESID 104 (E): 1.277 -0.031 -0.944 0.637 -0.671 0.244 RESID 105 (L): -0.637 0.066 -0.001 0.873 0.075 0.826 RESID 106 (R): -2.092 -0.177 0.467 1.305 0.694 1.057 RESID 107 (H): 0.572 -0.023 0.485 0.025 1.284 0.072 RESID 108 (V): 3.823 -0.101 1.240 1.111 0.928 1.324 RESID 109 (M): -3.777 0.025 0.609 0.638 -0.611 0.840 RESID 110 (T): 1.518 -0.090 1.520 0.986 -0.072 -0.005 RESID 111 (N): 2.965 -0.168 -0.815 0.684 -0.095 0.353 RESID 112 (L): -0.066 0.145 -0.915 -1.242 -0.523 -0.224 RESID 113 (G): -0.928 ----- 0.588 1.337 ----- 0.010 RESID 114 (E): 0.476 -0.044 -0.463 -1.556 -3.067 0.002 RESID 115 (K): 0.298 -0.093 -0.125 -0.182 -1.407 0.161 RESID 116 (L): 2.594 0.237 1.288 -0.097 -0.860 -0.277 RESID 117 (T): -0.511 0.214 0.300 -1.064 1.018 0.797 RESID 118 (D): 1.917 -0.223 0.459 0.473 -1.491 0.184 RESID 119 (D): -0.821 -0.111 0.202 0.231 -0.651 -0.150 RESID 120 (E): 0.913 -0.025 0.843 -0.019 0.536 -0.106 RESID 121 (V): 2.192 -0.244 -0.756 1.935 -0.414 0.641 RESID 122 (D): -0.735 0.076 0.907 -0.369 -0.301 0.176 RESID 123 (E): 1.167 -0.152 -0.844 0.181 -0.341 -0.043 RESID 124 (M): 0.486 -0.222 0.026 0.356 0.280 -0.002 RESID 125 (I): -2.374 -0.309 -1.027 0.759 0.040 -0.331 RESID 126 (R): -1.531 0.024 1.106 -0.149 0.211 0.576 RESID 127 (E): -0.778 -0.213 -0.435 0.375 -0.177 0.254 RESID 128 (A): -1.316 0.089 0.091 -1.249 1.464 -0.060 RESID 129 (D): -3.525 -0.517 -1.027 0.219 0.956 -0.431 RESID 130 (I): 6.312 0.193 0.713 -1.317 0.246 0.819 RESID 131 (D): -1.715 0.080 0.817 -0.875 -1.172 0.201 RESID 132 (G): 1.910 ----- 0.657 1.763 ----- -0.374 RESID 133 (D): 0.998 -0.119 1.975 0.049 -1.173 0.291 RESID 134 (G): 8.043 ----- -1.372 0.891 ----- 2.629 RESID 135 (H): -3.537 0.253 0.298 0.005 3.379 0.812 RESID 136 (I): -1.635 0.896 0.036 -1.910 2.380 1.008 RESID 137 (N): 3.284 0.427 -0.842 -0.987 -3.029 1.114 RESID 138 (Y): -2.587 0.193 -1.155 0.084 -1.096 -0.074 RESID 139 (E): 0.602 -0.379 1.660 -0.007 -0.136 -0.710 RESID 140 (E): -0.324 -0.076 0.267 -0.795 0.456 0.546 RESID 141 (F): 4.256 -0.305 -0.253 0.850 0.731 0.501 RESID 142 (V): 0.297 -0.224 0.029 0.594 0.361 1.438 RESID 143 (R): -1.625 -0.060 0.535 0.144 0.189 -0.204 RESID 144 (M): -1.446 0.034 -1.153 -0.996 0.539 0.199 RESID 145 (M): -1.902 0.248 -0.350 -2.710 -0.404 -0.174 RESID 146 (V): 1.937 -0.001 0.242 1.372 2.468 -0.056 RESID 147 (S): 4.130 0.170 -1.534 -1.403 -0.180 0.085 DATA CS_STAT_INFO N RMS: 2.584 ppm Count: 70 Average Difference: -0.502 +/- 2.553 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 76 Average Difference: 0.011 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.857 ppm Count: 71 Average Difference: -0.037 +/- 0.863 ppm DATA CS_STAT_INFO CA RMS: 1.051 ppm Count: 71 Average Difference: 0.008 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 1.106 ppm Count: 66 Average Difference: 0.024 +/- 1.114 ppm DATA CS_STAT_INFO HN RMS: 0.763 ppm Count: 70 Average Difference: -0.300 +/- 0.707 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 77 (K): HA 4.355 4.355 4.526 -0.171 RESID 77 (K): C 176.202 176.202 177.591 -1.389 RESID 77 (K): CA 56.379 56.379 56.454 -0.075 RESID 77 (K): CB 32.944 32.944 34.093 -1.149 RESID 78 (E): N 123.146 123.146 118.873 4.273 RESID 78 (E): HA 4.234 4.234 3.700 0.534 RESID 78 (E): C 176.521 176.521 177.573 -1.052 RESID 78 (E): CA 57.084 57.084 58.943 -1.859 RESID 78 (E): CB 29.974 29.974 28.627 1.347 RESID 78 (E): H 8.747 8.747 8.789 -0.042 RESID 79 (Q): N 120.488 120.488 118.877 1.611 RESID 79 (Q): HA 4.336 4.336 4.221 0.115 RESID 79 (Q): C 175.676 175.676 178.288 -2.612 RESID 79 (Q): CA 56.033 56.033 58.466 -2.433 RESID 79 (Q): CB 29.556 29.556 28.380 1.176 RESID 79 (Q): H 8.432 8.432 8.471 -0.039 RESID 80 (D): N 121.743 121.743 119.168 2.575 RESID 80 (D): HA 4.654 4.654 4.435 0.219 RESID 80 (D): C 176.282 176.282 177.757 -1.475 RESID 80 (D): CA 54.536 54.536 56.650 -2.114 RESID 80 (D): CB 41.280 41.280 40.565 0.715 RESID 80 (D): H 8.406 8.406 8.581 -0.175 RESID 81 (S): N 116.240 116.240 112.368 3.872 RESID 81 (S): HA 4.501 4.501 4.444 0.057 RESID 81 (S): C 175.181 175.181 174.598 0.583 RESID 81 (S): CA 58.553 58.553 59.040 -0.487 RESID 81 (S): CB 64.017 64.017 63.230 0.787 RESID 81 (S): H 8.381 8.381 8.127 0.254 RESID 82 (E): N 123.005 123.005 120.768 2.237 RESID 82 (E): HA 4.224 4.224 4.544 -0.320 RESID 82 (E): C 177.429 177.429 178.321 -0.892 RESID 82 (E): CA 58.624 58.624 58.354 0.270 RESID 82 (E): CB 29.652 29.652 30.994 -1.342 RESID 82 (E): H 8.635 8.635 7.873 0.762 RESID 83 (E): N 118.813 118.813 118.262 0.551 RESID 83 (E): HA 4.065 4.065 4.203 -0.138 RESID 83 (E): C 178.511 178.511 179.136 -0.625 RESID 83 (E): CA 59.436 59.436 58.950 0.486 RESID 83 (E): CB 29.487 29.487 29.383 0.104 RESID 83 (E): H 8.436 8.436 7.943 0.493 RESID 84 (E): N 118.916 118.916 120.554 -1.638 RESID 84 (E): HA 4.228 4.228 4.266 -0.038 RESID 84 (E): C 178.869 178.869 178.759 0.110 RESID 84 (E): CA 59.003 59.003 59.294 -0.291 RESID 84 (E): CB 29.997 29.997 29.680 0.317 RESID 84 (E): H 8.132 8.132 7.749 0.383 RESID 85 (L): N 121.056 121.056 119.911 1.145 RESID 85 (L): HA 4.325 4.325 4.217 0.108 RESID 85 (L): C 178.906 178.906 179.049 -0.143 RESID 85 (L): CA 57.921 57.921 57.804 0.117 RESID 85 (L): CB 41.983 41.983 41.772 0.211 RESID 85 (L): H 8.027 8.027 8.056 -0.029 RESID 86 (I): N 121.050 121.050 119.658 1.392 RESID 86 (I): HA 3.825 3.825 3.642 0.183 RESID 86 (I): C 178.159 178.159 177.472 0.687 RESID 86 (I): CA 64.848 64.848 65.437 -0.589 RESID 86 (I): CB 38.148 38.148 37.871 0.277 RESID 86 (I): H 8.230 8.230 7.759 0.471 RESID 87 (E): N 118.341 118.341 119.333 -0.992 RESID 87 (E): HA 4.012 4.012 4.066 -0.054 RESID 87 (E): C 179.183 179.183 178.682 0.501 RESID 87 (E): CA 59.078 59.078 59.620 -0.542 RESID 87 (E): CB 29.369 29.369 29.505 -0.136 RESID 87 (E): H 7.718 7.718 7.917 -0.199 RESID 88 (A): N 121.292 121.292 122.349 -1.057 RESID 88 (A): HA 3.880 3.880 4.401 -0.521 RESID 88 (A): C 178.594 178.594 179.734 -1.140 RESID 88 (A): CA 55.200 55.200 54.871 0.329 RESID 88 (A): CB 17.291 17.291 18.678 -1.387 RESID 88 (A): H 8.038 8.038 7.704 0.334 RESID 89 (F): N 118.869 118.869 119.957 -1.088 RESID 89 (F): HA 2.974 2.974 3.946 -0.972 RESID 89 (F): C 176.920 176.920 177.367 -0.447 RESID 89 (F): CA 62.274 62.274 61.289 0.985 RESID 89 (F): CB 39.238 39.238 39.074 0.164 RESID 89 (F): H 8.442 8.442 8.849 -0.407 RESID 90 (K): N 114.673 114.673 117.880 -3.207 RESID 90 (K): HA 3.826 3.826 3.965 -0.139 RESID 90 (K): C 178.143 178.143 178.554 -0.411 RESID 90 (K): CA 58.993 58.993 59.821 -0.828 RESID 90 (K): CB 32.835 32.835 32.180 0.655 RESID 90 (K): H 7.651 7.651 7.642 0.009 RESID 91 (V): N 118.655 118.655 117.778 0.877 RESID 91 (V): HA 3.289 3.289 3.808 -0.519 RESID 91 (V): C 176.506 176.506 177.538 -1.032 RESID 91 (V): CA 65.581 65.581 65.099 0.482 RESID 91 (V): CB 30.954 30.954 31.715 -0.761 RESID 91 (V): H 7.289 7.289 7.358 -0.069 RESID 92 (F): N 115.100 115.100 118.866 -3.766 RESID 92 (F): HA 4.131 4.131 4.137 -0.006 RESID 92 (F): C 175.735 175.735 176.589 -0.854 RESID 92 (F): CA 60.560 60.560 61.553 -0.993 RESID 92 (F): CB 40.660 40.660 39.500 1.160 RESID 92 (F): H 6.788 6.788 8.004 -1.216 RESID 93 (D): N 115.789 115.789 119.238 -3.449 RESID 93 (D): HA 4.508 4.508 4.832 -0.324 RESID 93 (D): C 177.583 177.583 177.043 0.540 RESID 93 (D): CA 51.872 51.872 53.720 -1.848 RESID 93 (D): CB 38.448 38.448 39.303 -0.855 RESID 93 (D): H 7.720 7.720 7.918 -0.198 RESID 94 (R): N 124.129 124.129 121.249 2.880 RESID 94 (R): HA 3.817 3.817 4.060 -0.243 RESID 94 (R): C 178.022 178.022 176.997 1.025 RESID 94 (R): CA 59.454 59.454 58.142 1.312 RESID 94 (R): CB 30.867 30.867 30.157 0.710 RESID 94 (R): H 7.511 7.511 7.600 -0.089 RESID 95 (D): N 113.762 113.762 116.063 -2.301 RESID 95 (D): HA 4.531 4.531 4.442 0.089 RESID 95 (D): C 177.952 177.952 177.166 0.786 RESID 95 (D): CA 53.019 53.019 54.051 -1.032 RESID 95 (D): CB 39.675 39.675 40.125 -0.450 RESID 95 (D): H 8.278 8.278 7.944 0.334 RESID 96 (G): N 108.646 108.646 108.814 -0.168 RESID 96 (G): C 175.040 175.040 174.607 0.433 RESID 96 (G): CA 47.097 47.097 45.202 1.895 RESID 96 (G): H 7.745 7.745 7.701 0.044 RESID 97 (N): N 119.389 119.389 118.572 0.817 RESID 97 (N): HA 4.611 4.611 4.694 -0.083 RESID 97 (N): C 176.101 176.101 176.571 -0.470 RESID 97 (N): CA 52.563 52.563 53.319 -0.756 RESID 97 (N): CB 37.775 37.775 38.998 -1.223 RESID 97 (N): H 8.202 8.202 8.087 0.115 RESID 98 (G): N 113.536 113.536 107.668 5.868 RESID 98 (G): C 172.995 172.995 173.386 -0.391 RESID 98 (G): CA 45.281 45.281 45.269 0.012 RESID 98 (G): H 10.849 10.849 8.473 2.376 RESID 99 (L): N 119.091 119.091 117.263 1.828 RESID 99 (L): HA 4.885 4.885 4.947 -0.062 RESID 99 (L): C 175.779 175.779 175.600 0.179 RESID 99 (L): CA 52.679 52.679 53.533 -0.854 RESID 99 (L): CB 46.301 46.301 44.363 1.938 RESID 99 (L): H 7.491 7.491 7.509 -0.018 RESID 100 (I): N 128.255 128.255 124.624 3.631 RESID 100 (I): HA 4.708 4.708 4.686 0.022 RESID 100 (I): C 175.828 175.828 176.485 -0.657 RESID 100 (I): CA 61.451 61.451 61.172 0.279 RESID 100 (I): CB 38.773 38.773 37.689 1.084 RESID 100 (I): H 9.961 9.961 7.705 2.256 RESID 101 (S): N 124.506 124.506 124.475 0.031 RESID 101 (S): HA 4.783 4.783 4.796 -0.013 RESID 101 (S): C 174.834 174.834 175.716 -0.882 RESID 101 (S): CA 55.506 55.506 57.819 -2.312 RESID 101 (S): CB 67.093 67.093 63.891 3.202 RESID 101 (S): H 9.270 9.270 8.684 0.586 RESID 102 (A): N 123.242 123.242 123.375 -0.133 RESID 102 (A): HA 3.872 3.872 4.167 -0.295 RESID 102 (A): C 179.294 179.294 178.582 0.712 RESID 102 (A): CA 55.722 55.722 54.928 0.794 RESID 102 (A): CB 17.942 17.942 18.178 -0.236 RESID 102 (A): H 9.219 9.219 8.978 0.241 RESID 103 (A): N 118.440 118.440 120.264 -1.824 RESID 103 (A): HA 4.065 4.065 4.144 -0.079 RESID 103 (A): C 181.791 181.791 178.839 2.952 RESID 103 (A): CA 55.100 55.100 53.672 1.428 RESID 103 (A): CB 18.303 18.303 18.520 -0.217 RESID 103 (A): H 8.206 8.206 8.499 -0.293 RESID 104 (E): N 120.314 120.314 119.129 1.185 RESID 104 (E): HA 4.022 4.022 4.024 -0.002 RESID 104 (E): C 178.034 178.034 178.427 -0.393 RESID 104 (E): CA 59.680 59.680 59.199 0.481 RESID 104 (E): CB 28.956 28.956 29.389 -0.433 RESID 104 (E): H 7.905 7.905 7.942 -0.037 RESID 105 (L): N 119.500 119.500 119.919 -0.419 RESID 105 (L): HA 4.109 4.109 4.159 -0.050 RESID 105 (L): C 178.607 178.607 178.352 0.255 RESID 105 (L): CA 58.633 58.633 58.192 0.441 RESID 105 (L): CB 42.242 42.242 42.323 -0.081 RESID 105 (L): H 8.586 8.586 7.945 0.641 RESID 106 (R): N 116.602 116.602 116.970 -0.368 RESID 106 (R): HA 3.831 3.831 3.977 -0.146 RESID 106 (R): C 178.932 178.932 178.361 0.571 RESID 106 (R): CA 60.018 60.018 59.106 0.912 RESID 106 (R): CB 30.671 30.671 29.221 1.450 RESID 106 (R): H 8.690 8.690 7.774 0.916 RESID 107 (H): N 119.516 119.516 119.524 -0.008 RESID 107 (H): HA 4.199 4.199 4.331 -0.132 RESID 107 (H): C 177.974 177.974 177.641 0.333 RESID 107 (H): CA 60.144 60.144 60.215 -0.070 RESID 107 (H): CB 31.385 31.385 29.839 1.546 RESID 107 (H): H 7.992 7.992 7.644 0.348 RESID 108 (V): N 119.415 119.415 118.988 0.427 RESID 108 (V): HA 3.565 3.565 3.560 0.005 RESID 108 (V): C 178.357 178.357 177.458 0.899 RESID 108 (V): CA 66.815 66.815 65.846 0.969 RESID 108 (V): CB 31.998 31.998 30.546 1.452 RESID 108 (V): H 8.770 8.770 7.663 1.107 RESID 109 (M): N 115.732 115.732 119.410 -3.678 RESID 109 (M): HA 4.244 4.244 4.242 0.002 RESID 109 (M): C 178.815 178.815 178.716 0.099 RESID 109 (M): CA 58.435 58.435 58.170 0.265 RESID 109 (M): CB 30.722 30.722 31.553 -0.831 RESID 109 (M): H 8.498 8.498 8.190 0.308 RESID 110 (T): N 114.958 114.958 115.297 -0.339 RESID 110 (T): HA 3.995 3.995 4.125 -0.130 RESID 110 (T): C 178.024 178.024 176.723 1.301 RESID 110 (T): CA 66.750 66.750 66.048 0.702 RESID 110 (T): CB 68.435 68.435 67.938 0.497 RESID 110 (T): H 7.869 7.869 8.018 -0.149 RESID 111 (N): N 122.242 122.242 118.990 3.252 RESID 111 (N): HA 4.443 4.443 4.484 -0.041 RESID 111 (N): C 176.395 176.395 177.168 -0.773 RESID 111 (N): CA 55.992 55.992 55.437 0.555 RESID 111 (N): CB 38.394 38.394 38.478 -0.084 RESID 111 (N): H 7.798 7.798 7.619 0.179 RESID 112 (L): N 118.707 118.707 117.947 0.760 RESID 112 (L): HA 4.410 4.410 4.250 0.160 RESID 112 (L): C 176.732 176.732 177.680 -0.948 RESID 112 (L): CA 54.760 54.760 55.627 -0.867 RESID 112 (L): CB 41.340 41.340 42.260 -0.920 RESID 112 (L): H 7.906 7.906 7.738 0.168 RESID 113 (G): N 105.912 105.912 106.599 -0.687 RESID 113 (G): C 174.243 174.243 173.575 0.668 RESID 113 (G): CA 45.913 45.913 44.523 1.390 RESID 113 (G): H 7.646 7.646 7.470 0.176 RESID 114 (E): N 120.382 120.382 119.708 0.674 RESID 114 (E): HA 4.449 4.449 4.449 0.000 RESID 114 (E): C 174.862 174.862 174.839 0.023 RESID 114 (E): CA 54.226 54.226 55.711 -1.485 RESID 114 (E): CB 30.091 30.091 32.745 -2.655 RESID 114 (E): H 8.092 8.092 8.252 -0.160 RESID 115 (K): N 124.202 124.202 123.879 0.323 RESID 115 (K): HA 4.340 4.340 4.279 0.061 RESID 115 (K): C 175.509 175.509 176.127 -0.618 RESID 115 (K): CA 55.801 55.801 56.467 -0.666 RESID 115 (K): CB 31.785 31.785 33.220 -1.435 RESID 115 (K): H 8.540 8.540 8.230 0.310 RESID 116 (L): N 125.733 125.733 123.225 2.508 RESID 116 (L): HA 4.819 4.819 4.580 0.239 RESID 116 (L): C 177.972 177.972 176.914 1.058 RESID 116 (L): CA 53.787 53.787 54.390 -0.603 RESID 116 (L): CB 44.938 44.938 44.978 -0.040 RESID 116 (L): H 8.127 8.127 8.308 -0.181 RESID 117 (T): N 114.717 114.717 113.769 0.948 RESID 117 (T): HA 4.460 4.460 4.241 0.219 RESID 117 (T): C 175.475 175.475 175.353 0.122 RESID 117 (T): CA 60.638 60.638 61.489 -0.851 RESID 117 (T): CB 70.812 70.812 70.080 0.732 RESID 117 (T): H 9.298 9.298 8.330 0.968 RESID 118 (D): N 120.800 120.800 120.065 0.735 RESID 118 (D): HA 4.238 4.238 4.417 -0.179 RESID 118 (D): C 178.667 178.667 178.414 0.253 RESID 118 (D): CA 58.058 58.058 57.800 0.258 RESID 118 (D): CB 39.564 39.564 40.933 -1.369 RESID 118 (D): H 8.872 8.872 8.758 0.114 RESID 119 (D): N 118.011 118.011 118.937 -0.926 RESID 119 (D): HA 4.418 4.418 4.506 -0.088 RESID 119 (D): C 178.662 178.662 178.425 0.237 RESID 119 (D): CA 57.108 57.108 56.842 0.266 RESID 119 (D): CB 40.316 40.316 40.898 -0.582 RESID 119 (D): H 8.311 8.311 8.430 -0.119 RESID 120 (E): N 120.926 120.926 119.970 0.956 RESID 120 (E): HA 3.996 3.996 4.026 -0.030 RESID 120 (E): C 179.894 179.894 179.061 0.833 RESID 120 (E): CA 59.272 59.272 59.530 -0.258 RESID 120 (E): CB 30.355 30.355 29.969 0.386 RESID 120 (E): H 7.711 7.711 7.633 0.078 RESID 121 (V): N 120.807 120.807 119.103 1.704 RESID 121 (V): HA 3.597 3.597 3.708 -0.111 RESID 121 (V): C 177.225 177.225 177.947 -0.722 RESID 121 (V): CA 66.936 66.936 66.570 0.366 RESID 121 (V): CB 31.327 31.327 31.927 -0.600 RESID 121 (V): H 8.093 8.093 7.750 0.343 RESID 122 (D): N 119.435 119.435 119.786 -0.351 RESID 122 (D): HA 4.326 4.326 4.220 0.106 RESID 122 (D): C 179.112 179.112 178.441 0.671 RESID 122 (D): CA 57.613 57.613 57.923 -0.310 RESID 122 (D): CB 40.525 40.525 40.760 -0.235 RESID 122 (D): H 7.992 7.992 7.843 0.149 RESID 123 (E): N 119.496 119.496 118.471 1.025 RESID 123 (E): HA 4.000 4.000 4.078 -0.078 RESID 123 (E): C 177.979 177.979 179.055 -1.076 RESID 123 (E): CA 59.242 59.242 59.149 0.093 RESID 123 (E): CB 29.471 29.471 29.669 -0.198 RESID 123 (E): H 7.959 7.959 7.978 -0.019 RESID 124 (M): N 119.608 119.608 118.601 1.007 RESID 124 (M): HA 4.012 4.012 4.272 -0.260 RESID 124 (M): C 178.784 178.784 178.554 0.230 RESID 124 (M): CA 59.374 59.374 58.978 0.396 RESID 124 (M): CB 33.196 33.196 33.069 0.127 RESID 124 (M): H 7.801 7.801 7.889 -0.088 RESID 125 (I): N 117.471 117.471 120.250 -2.779 RESID 125 (I): HA 3.492 3.492 3.751 -0.259 RESID 125 (I): C 177.146 177.146 178.257 -1.111 RESID 125 (I): CA 64.399 64.399 63.765 0.634 RESID 125 (I): CB 36.555 36.555 36.309 0.245 RESID 125 (I): H 7.928 7.928 7.964 -0.036 RESID 126 (R): N 118.017 118.017 119.523 -1.506 RESID 126 (R): HA 3.998 3.998 4.041 -0.043 RESID 126 (R): C 179.310 179.310 177.909 1.401 RESID 126 (R): CA 59.669 59.669 58.722 0.947 RESID 126 (R): CB 30.240 30.240 29.730 0.510 RESID 126 (R): H 8.244 8.244 7.966 0.278 RESID 127 (E): N 115.902 115.902 116.663 -0.761 RESID 127 (E): HA 3.995 3.995 4.183 -0.188 RESID 127 (E): C 177.219 177.219 177.593 -0.374 RESID 127 (E): CA 58.582 58.582 58.474 0.108 RESID 127 (E): CB 29.841 29.841 29.828 0.013 RESID 127 (E): H 7.891 7.891 7.576 0.315 RESID 128 (A): N 118.763 118.763 119.829 -1.066 RESID 128 (A): HA 4.450 4.450 4.344 0.106 RESID 128 (A): C 177.888 177.888 177.203 0.685 RESID 128 (A): CA 51.921 51.921 52.574 -0.653 RESID 128 (A): CB 21.491 21.491 20.255 1.236 RESID 128 (A): H 7.298 7.298 7.407 -0.109 RESID 129 (D): N 117.823 117.823 120.097 -2.274 RESID 129 (D): HA 4.455 4.455 4.766 -0.311 RESID 129 (D): C 175.969 175.969 176.577 -0.608 RESID 129 (D): CA 54.259 54.259 55.757 -1.498 RESID 129 (D): CB 40.432 40.432 40.231 0.201 RESID 129 (D): H 7.997 7.997 8.168 -0.171 RESID 130 (I): N 127.724 127.724 122.819 4.905 RESID 130 (I): HA 3.976 3.976 4.004 -0.028 RESID 130 (I): C 177.720 177.720 177.280 0.440 RESID 130 (I): CA 62.755 62.755 63.248 -0.493 RESID 130 (I): CB 38.248 38.248 38.476 -0.228 RESID 130 (I): H 8.408 8.408 7.802 0.606 RESID 131 (D): N 116.998 116.998 120.762 -3.764 RESID 131 (D): HA 4.542 4.542 4.598 -0.056 RESID 131 (D): C 178.247 178.247 176.938 1.309 RESID 131 (D): CA 53.739 53.739 55.024 -1.285 RESID 131 (D): CB 39.838 39.838 40.754 -0.916 RESID 131 (D): H 8.224 8.224 8.251 -0.027 RESID 132 (G): N 108.645 108.645 107.951 0.694 RESID 132 (G): C 175.298 175.298 174.625 0.673 RESID 132 (G): CA 47.360 47.360 45.567 1.793 RESID 132 (G): H 7.585 7.585 8.428 -0.843 RESID 133 (D): N 120.990 120.990 119.209 1.781 RESID 133 (D): HA 4.613 4.613 4.680 -0.067 RESID 133 (D): C 179.110 179.110 177.156 1.954 RESID 133 (D): CA 53.569 53.569 53.059 0.510 RESID 133 (D): CB 40.360 40.360 41.556 -1.196 RESID 133 (D): H 8.371 8.371 8.130 0.241 RESID 134 (G): N 115.313 115.313 108.805 6.508 RESID 134 (G): C 172.177 172.177 172.658 -0.481 RESID 134 (G): CA 46.050 46.050 44.859 1.191 RESID 134 (G): H 10.474 10.474 8.232 2.242 RESID 135 (H): N 116.095 116.095 117.068 -0.973 RESID 135 (H): HA 5.049 5.049 4.879 0.170 RESID 135 (H): C 174.742 174.742 173.612 1.130 RESID 135 (H): CA 54.109 54.109 55.157 -1.048 RESID 135 (H): CB 34.766 34.766 33.759 1.007 RESID 135 (H): H 8.299 8.299 8.728 -0.429 RESID 136 (I): N 124.511 124.511 122.794 1.717 RESID 136 (I): HA 5.168 5.168 4.705 0.463 RESID 136 (I): C 175.993 175.993 175.174 0.819 RESID 136 (I): CA 59.892 59.892 60.540 -0.648 RESID 136 (I): CB 39.390 39.390 39.217 0.173 RESID 136 (I): H 9.286 9.286 8.122 1.164 RESID 137 (N): N 129.252 129.252 124.241 5.011 RESID 137 (N): HA 5.436 5.436 5.199 0.237 RESID 137 (N): C 175.376 175.376 175.867 -0.491 RESID 137 (N): CA 51.057 51.057 51.934 -0.877 RESID 137 (N): CB 37.942 37.942 41.045 -3.103 RESID 137 (N): H 9.478 9.478 8.864 0.614 RESID 138 (Y): N 119.148 119.148 120.651 -1.503 RESID 138 (Y): HA 3.507 3.507 3.294 0.213 RESID 138 (Y): C 176.123 176.123 177.304 -1.181 RESID 138 (Y): CA 62.760 62.760 61.087 1.673 RESID 138 (Y): CB 37.477 37.477 38.232 -0.755 RESID 138 (Y): H 8.673 8.673 8.938 -0.265 RESID 139 (E): N 118.718 118.718 118.782 -0.064 RESID 139 (E): HA 3.662 3.662 3.890 -0.228 RESID 139 (E): C 180.434 180.434 178.849 1.585 RESID 139 (E): CA 60.112 60.112 59.897 0.215 RESID 139 (E): CB 29.048 29.048 28.820 0.228 RESID 139 (E): H 8.079 8.079 8.872 -0.793 RESID 140 (E): N 119.561 119.561 119.123 0.438 RESID 140 (E): HA 3.994 3.994 4.090 -0.096 RESID 140 (E): C 179.295 179.295 178.751 0.544 RESID 140 (E): CA 58.304 58.304 58.917 -0.613 RESID 140 (E): CB 29.903 29.903 29.361 0.542 RESID 140 (E): H 8.814 8.814 8.591 0.223 RESID 141 (F): N 124.341 124.341 120.622 3.719 RESID 141 (F): HA 3.968 3.968 4.179 -0.211 RESID 141 (F): C 176.525 176.525 177.194 -0.669 RESID 141 (F): CA 61.505 61.505 61.081 0.424 RESID 141 (F): CB 39.916 39.916 38.992 0.924 RESID 141 (F): H 8.944 8.944 8.251 0.693 RESID 142 (V): N 119.442 119.442 118.925 0.517 RESID 142 (V): HA 3.096 3.096 3.441 -0.345 RESID 142 (V): C 177.697 177.697 177.532 0.165 RESID 142 (V): CA 67.281 67.281 66.915 0.366 RESID 142 (V): CB 31.595 31.595 31.210 0.385 RESID 142 (V): H 8.525 8.525 7.440 1.085 RESID 143 (R): N 116.201 116.201 119.085 -2.884 RESID 143 (R): HA 3.910 3.910 3.977 -0.067 RESID 143 (R): C 178.643 178.643 177.542 1.101 RESID 143 (R): CA 58.981 58.981 59.025 -0.044 RESID 143 (R): CB 29.859 29.859 29.906 -0.047 RESID 143 (R): H 7.318 7.318 7.227 0.091 RESID 144 (M): N 117.446 117.446 117.147 0.299 RESID 144 (M): HA 4.108 4.108 4.069 0.039 RESID 144 (M): C 177.259 177.259 178.567 -1.308 RESID 144 (M): CA 57.831 57.831 58.583 -0.752 RESID 144 (M): CB 33.121 33.121 32.819 0.302 RESID 144 (M): H 7.563 7.563 7.689 -0.126 RESID 145 (M): N 116.143 116.143 118.612 -2.469 RESID 145 (M): HA 4.265 4.265 4.038 0.227 RESID 145 (M): C 177.751 177.751 177.703 0.048 RESID 145 (M): CA 55.510 55.510 58.271 -2.761 RESID 145 (M): CB 31.898 31.898 32.501 -0.603 RESID 145 (M): H 7.684 7.684 7.435 0.249 RESID 146 (V): N 114.592 114.592 112.498 2.094 RESID 146 (V): HA 4.257 4.257 4.366 -0.109 RESID 146 (V): C 176.320 176.320 175.109 1.211 RESID 146 (V): CA 61.800 61.800 60.187 1.613 RESID 146 (V): CB 32.293 32.293 30.018 2.275 RESID 146 (V): H 7.771 7.771 7.571 0.200 RESID 147 (S): N 118.964 118.964 116.054 2.910 RESID 147 (S): HA 4.386 4.386 4.433 -0.047 RESID 147 (S): C 173.437 173.437 174.309 -0.872 RESID 147 (S): CA 58.924 58.924 58.044 0.880 RESID 147 (S): CB 63.615 63.615 64.002 -0.387 RESID 147 (S): H 7.725 7.725 7.335 0.390 N HA C CA CB H RESID 78 (E): 4.273 0.534 -1.052 -1.859 1.347 -0.042 RESID 79 (Q): 1.611 0.115 -2.612 -2.433 1.176 -0.039 RESID 80 (D): 2.575 0.219 -1.475 -2.114 0.715 -0.175 RESID 81 (S): 3.872 0.057 0.583 -0.487 0.787 0.254 RESID 82 (E): 2.237 -0.320 -0.892 0.270 -1.342 0.762 RESID 83 (E): 0.551 -0.138 -0.625 0.486 0.104 0.493 RESID 84 (E): -1.638 -0.038 0.110 -0.291 0.317 0.383 RESID 85 (L): 1.145 0.108 -0.143 0.117 0.211 -0.029 RESID 86 (I): 1.392 0.183 0.687 -0.589 0.277 0.471 RESID 87 (E): -0.992 -0.054 0.501 -0.542 -0.136 -0.199 RESID 88 (A): -1.057 -0.521 -1.140 0.329 -1.387 0.334 RESID 89 (F): -1.088 -0.972 -0.447 0.985 0.164 -0.407 RESID 90 (K): -3.207 -0.139 -0.411 -0.828 0.655 0.009 RESID 91 (V): 0.877 -0.519 -1.032 0.482 -0.761 -0.069 RESID 92 (F): -3.766 -0.006 -0.854 -0.993 1.160 -1.216 RESID 93 (D): -3.449 -0.324 0.540 -1.848 -0.855 -0.198 RESID 94 (R): 2.880 -0.243 1.025 1.312 0.710 -0.089 RESID 95 (D): -2.301 0.089 0.786 -1.032 -0.450 0.334 RESID 96 (G): -0.168 ----- 0.433 1.895 ----- 0.044 RESID 97 (N): 0.817 -0.083 -0.470 -0.756 -1.223 0.115 RESID 98 (G): 5.868 ----- -0.391 0.012 ----- 2.376 RESID 99 (L): 1.828 -0.062 0.179 -0.854 1.938 -0.018 RESID 100 (I): 3.631 0.022 -0.657 0.279 1.084 2.256 RESID 101 (S): 0.031 -0.013 -0.882 -2.312 3.202 0.586 RESID 102 (A): -0.133 -0.295 0.712 0.794 -0.236 0.241 RESID 103 (A): -1.824 -0.079 2.952 1.428 -0.217 -0.293 RESID 104 (E): 1.185 -0.002 -0.393 0.481 -0.433 -0.037 RESID 105 (L): -0.419 -0.050 0.255 0.441 -0.081 0.641 RESID 106 (R): -0.368 -0.146 0.571 0.912 1.450 0.916 RESID 107 (H): -0.008 -0.132 0.333 -0.070 1.546 0.348 RESID 108 (V): 0.427 0.005 0.899 0.969 1.452 1.107 RESID 109 (M): -3.678 0.002 0.099 0.265 -0.831 0.308 RESID 110 (T): -0.339 -0.130 1.301 0.702 0.497 -0.149 RESID 111 (N): 3.252 -0.041 -0.773 0.555 -0.084 0.179 RESID 112 (L): 0.760 0.160 -0.948 -0.867 -0.920 0.168 RESID 113 (G): -0.687 ----- 0.668 1.390 ----- 0.176 RESID 114 (E): 0.674 0.000 0.023 -1.485 -2.655 -0.160 RESID 115 (K): 0.323 0.061 -0.618 -0.666 -1.435 0.310 RESID 116 (L): 2.508 0.239 1.058 -0.603 -0.040 -0.181 RESID 117 (T): 0.948 0.219 0.122 -0.851 0.732 0.968 RESID 118 (D): 0.735 -0.179 0.253 0.258 -1.369 0.114 RESID 119 (D): -0.926 -0.088 0.237 0.266 -0.582 -0.119 RESID 120 (E): 0.956 -0.030 0.833 -0.258 0.386 0.078 RESID 121 (V): 1.704 -0.111 -0.722 0.366 -0.600 0.343 RESID 122 (D): -0.351 0.106 0.671 -0.310 -0.235 0.149 RESID 123 (E): 1.025 -0.078 -1.076 0.093 -0.198 -0.019 RESID 124 (M): 1.007 -0.260 0.230 0.396 0.127 -0.088 RESID 125 (I): -2.779 -0.259 -1.111 0.634 0.245 -0.036 RESID 126 (R): -1.506 -0.043 1.401 0.947 0.510 0.278 RESID 127 (E): -0.761 -0.188 -0.374 0.108 0.013 0.315 RESID 128 (A): -1.066 0.106 0.685 -0.653 1.236 -0.109 RESID 129 (D): -2.274 -0.311 -0.608 -1.498 0.201 -0.171 RESID 130 (I): 4.905 -0.028 0.440 -0.493 -0.228 0.606 RESID 131 (D): -3.764 -0.056 1.309 -1.285 -0.916 -0.027 RESID 132 (G): 0.694 ----- 0.673 1.793 ----- -0.843 RESID 133 (D): 1.781 -0.067 1.954 0.510 -1.196 0.241 RESID 134 (G): 6.508 ----- -0.481 1.191 ----- 2.242 RESID 135 (H): -0.973 0.170 1.130 -1.048 1.007 -0.429 RESID 136 (I): 1.717 0.463 0.819 -0.648 0.173 1.164 RESID 137 (N): 5.011 0.237 -0.491 -0.877 -3.103 0.614 RESID 138 (Y): -1.503 0.213 -1.181 1.673 -0.755 -0.265 RESID 139 (E): -0.064 -0.228 1.585 0.215 0.228 -0.793 RESID 140 (E): 0.438 -0.096 0.544 -0.613 0.542 0.223 RESID 141 (F): 3.719 -0.211 -0.669 0.424 0.924 0.693 RESID 142 (V): 0.517 -0.345 0.165 0.366 0.385 1.085 RESID 143 (R): -2.884 -0.067 1.101 -0.044 -0.047 0.091 RESID 144 (M): 0.299 0.039 -1.308 -0.752 0.302 -0.126 RESID 145 (M): -2.469 0.227 0.048 -2.761 -0.603 0.249 RESID 146 (V): 2.094 -0.109 1.211 1.613 2.275 0.200 RESID 147 (S): 2.910 -0.047 -0.872 0.880 -0.387 0.390 DATA CS_STAT_INFO N RMS: 2.327 ppm Count: 70 Average Difference: -0.475 +/- 2.295 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 76 Average Difference: 0.012 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.942 ppm Count: 71 Average Difference: -0.043 +/- 0.948 ppm DATA CS_STAT_INFO CA RMS: 1.032 ppm Count: 71 Average Difference: 0.098 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.058 ppm Count: 66 Average Difference: -0.055 +/- 1.065 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 70 Average Difference: -0.236 +/- 0.610 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 77 (K): HA 4.355 4.355 4.529 -0.174 RESID 77 (K): C 176.202 176.202 177.463 -1.261 RESID 77 (K): CA 56.379 56.379 55.740 0.639 RESID 77 (K): CB 32.944 32.944 33.290 -0.346 RESID 78 (E): N 123.146 123.146 117.084 6.062 RESID 78 (E): HA 4.234 4.234 3.863 0.371 RESID 78 (E): C 176.521 176.521 178.417 -1.896 RESID 78 (E): CA 57.084 57.084 59.309 -2.225 RESID 78 (E): CB 29.974 29.974 28.496 1.478 RESID 78 (E): H 8.747 8.747 8.997 -0.250 RESID 79 (Q): N 120.488 120.488 119.440 1.048 RESID 79 (Q): HA 4.336 4.336 4.011 0.325 RESID 79 (Q): C 175.676 175.676 177.660 -1.984 RESID 79 (Q): CA 56.033 56.033 58.583 -2.550 RESID 79 (Q): CB 29.556 29.556 28.293 1.263 RESID 79 (Q): H 8.432 8.432 8.432 -0.000 RESID 80 (D): N 121.743 121.743 118.661 3.082 RESID 80 (D): HA 4.654 4.654 4.571 0.083 RESID 80 (D): C 176.282 176.282 177.119 -0.837 RESID 80 (D): CA 54.536 54.536 56.276 -1.740 RESID 80 (D): CB 41.280 41.280 40.533 0.747 RESID 80 (D): H 8.406 8.406 8.654 -0.248 RESID 81 (S): N 116.240 116.240 115.311 0.929 RESID 81 (S): HA 4.501 4.501 4.455 0.046 RESID 81 (S): C 175.181 175.181 175.159 0.022 RESID 81 (S): CA 58.553 58.553 58.422 0.131 RESID 81 (S): CB 64.017 64.017 63.120 0.897 RESID 81 (S): H 8.381 8.381 7.995 0.386 RESID 82 (E): N 123.005 123.005 123.081 -0.076 RESID 82 (E): HA 4.224 4.224 3.832 0.392 RESID 82 (E): C 177.429 177.429 178.182 -0.753 RESID 82 (E): CA 58.624 58.624 60.442 -1.818 RESID 82 (E): CB 29.652 29.652 29.591 0.061 RESID 82 (E): H 8.635 8.635 7.689 0.946 RESID 83 (E): N 118.813 118.813 116.876 1.937 RESID 83 (E): HA 4.065 4.065 4.079 -0.014 RESID 83 (E): C 178.511 178.511 178.689 -0.178 RESID 83 (E): CA 59.436 59.436 58.947 0.489 RESID 83 (E): CB 29.487 29.487 29.414 0.073 RESID 83 (E): H 8.436 8.436 8.724 -0.288 RESID 84 (E): N 118.916 118.916 118.314 0.602 RESID 84 (E): HA 4.228 4.228 4.310 -0.082 RESID 84 (E): C 178.869 178.869 179.123 -0.254 RESID 84 (E): CA 59.003 59.003 57.859 1.144 RESID 84 (E): CB 29.997 29.997 30.575 -0.578 RESID 84 (E): H 8.132 8.132 8.070 0.062 RESID 85 (L): N 121.056 121.056 121.087 -0.031 RESID 85 (L): HA 4.325 4.325 4.113 0.212 RESID 85 (L): C 178.906 178.906 179.178 -0.272 RESID 85 (L): CA 57.921 57.921 58.045 -0.124 RESID 85 (L): CB 41.983 41.983 41.491 0.492 RESID 85 (L): H 8.027 8.027 8.651 -0.624 RESID 86 (I): N 121.050 121.050 119.367 1.683 RESID 86 (I): HA 3.825 3.825 3.887 -0.062 RESID 86 (I): C 178.159 178.159 178.055 0.104 RESID 86 (I): CA 64.848 64.848 65.869 -1.021 RESID 86 (I): CB 38.148 38.148 37.579 0.569 RESID 86 (I): H 8.230 8.230 8.154 0.076 RESID 87 (E): N 118.341 118.341 119.472 -1.131 RESID 87 (E): HA 4.012 4.012 4.009 0.003 RESID 87 (E): C 179.183 179.183 178.692 0.491 RESID 87 (E): CA 59.078 59.078 59.814 -0.736 RESID 87 (E): CB 29.369 29.369 29.460 -0.091 RESID 87 (E): H 7.718 7.718 7.976 -0.258 RESID 88 (A): N 121.292 121.292 122.083 -0.791 RESID 88 (A): HA 3.880 3.880 4.353 -0.473 RESID 88 (A): C 178.594 178.594 179.421 -0.827 RESID 88 (A): CA 55.200 55.200 54.790 0.410 RESID 88 (A): CB 17.291 17.291 18.282 -0.991 RESID 88 (A): H 8.038 8.038 7.437 0.601 RESID 89 (F): N 118.869 118.869 118.895 -0.026 RESID 89 (F): HA 2.974 2.974 3.783 -0.809 RESID 89 (F): C 176.920 176.920 177.241 -0.321 RESID 89 (F): CA 62.274 62.274 60.732 1.542 RESID 89 (F): CB 39.238 39.238 39.081 0.157 RESID 89 (F): H 8.442 8.442 7.744 0.698 RESID 90 (K): N 114.673 114.673 118.103 -3.430 RESID 90 (K): HA 3.826 3.826 3.891 -0.065 RESID 90 (K): C 178.143 178.143 178.025 0.118 RESID 90 (K): CA 58.993 58.993 59.278 -0.285 RESID 90 (K): CB 32.835 32.835 32.745 0.090 RESID 90 (K): H 7.651 7.651 7.561 0.090 RESID 91 (V): N 118.655 118.655 116.284 2.371 RESID 91 (V): HA 3.289 3.289 3.788 -0.499 RESID 91 (V): C 176.506 176.506 177.527 -1.021 RESID 91 (V): CA 65.581 65.581 64.502 1.079 RESID 91 (V): CB 30.954 30.954 31.216 -0.262 RESID 91 (V): H 7.289 7.289 7.624 -0.335 RESID 92 (F): N 115.100 115.100 117.677 -2.577 RESID 92 (F): HA 4.131 4.131 4.176 -0.045 RESID 92 (F): C 175.735 175.735 176.584 -0.849 RESID 92 (F): CA 60.560 60.560 61.276 -0.716 RESID 92 (F): CB 40.660 40.660 39.125 1.535 RESID 92 (F): H 6.788 6.788 8.043 -1.255 RESID 93 (D): N 115.789 115.789 118.227 -2.438 RESID 93 (D): HA 4.508 4.508 4.747 -0.239 RESID 93 (D): C 177.583 177.583 176.474 1.109 RESID 93 (D): CA 51.872 51.872 54.018 -2.146 RESID 93 (D): CB 38.448 38.448 39.872 -1.424 RESID 93 (D): H 7.720 7.720 7.537 0.183 RESID 94 (R): N 124.129 124.129 124.134 -0.005 RESID 94 (R): HA 3.817 3.817 4.080 -0.263 RESID 94 (R): C 178.022 178.022 177.487 0.535 RESID 94 (R): CA 59.454 59.454 57.965 1.489 RESID 94 (R): CB 30.867 30.867 30.444 0.423 RESID 94 (R): H 7.511 7.511 8.080 -0.569 RESID 95 (D): N 113.762 113.762 116.257 -2.495 RESID 95 (D): HA 4.531 4.531 4.541 -0.010 RESID 95 (D): C 177.952 177.952 176.673 1.279 RESID 95 (D): CA 53.019 53.019 54.870 -1.851 RESID 95 (D): CB 39.675 39.675 41.255 -1.580 RESID 95 (D): H 8.278 8.278 7.741 0.537 RESID 96 (G): N 108.646 108.646 108.464 0.182 RESID 96 (G): C 175.040 175.040 174.953 0.087 RESID 96 (G): CA 47.097 47.097 45.959 1.138 RESID 96 (G): H 7.745 7.745 7.887 -0.142 RESID 97 (N): N 119.389 119.389 118.052 1.337 RESID 97 (N): HA 4.611 4.611 4.697 -0.086 RESID 97 (N): C 176.101 176.101 176.310 -0.209 RESID 97 (N): CA 52.563 52.563 52.757 -0.194 RESID 97 (N): CB 37.775 37.775 39.901 -2.126 RESID 97 (N): H 8.202 8.202 7.933 0.269 RESID 98 (G): N 113.536 113.536 108.733 4.803 RESID 98 (G): C 172.995 172.995 172.646 0.349 RESID 98 (G): CA 45.281 45.281 45.243 0.038 RESID 98 (G): H 10.849 10.849 8.406 2.443 RESID 99 (L): N 119.091 119.091 120.501 -1.410 RESID 99 (L): HA 4.885 4.885 4.639 0.246 RESID 99 (L): C 175.779 175.779 176.067 -0.288 RESID 99 (L): CA 52.679 52.679 53.551 -0.872 RESID 99 (L): CB 46.301 46.301 43.478 2.823 RESID 99 (L): H 7.491 7.491 7.612 -0.121 RESID 100 (I): N 128.255 128.255 124.348 3.907 RESID 100 (I): HA 4.708 4.708 4.585 0.123 RESID 100 (I): C 175.828 175.828 176.710 -0.882 RESID 100 (I): CA 61.451 61.451 60.628 0.823 RESID 100 (I): CB 38.773 38.773 37.476 1.297 RESID 100 (I): H 9.961 9.961 8.190 1.771 RESID 101 (S): N 124.506 124.506 123.562 0.944 RESID 101 (S): HA 4.783 4.783 5.116 -0.333 RESID 101 (S): C 174.834 174.834 175.841 -1.007 RESID 101 (S): CA 55.506 55.506 57.402 -1.896 RESID 101 (S): CB 67.093 67.093 64.958 2.135 RESID 101 (S): H 9.270 9.270 9.450 -0.180 RESID 102 (A): N 123.242 123.242 123.129 0.113 RESID 102 (A): HA 3.872 3.872 4.070 -0.198 RESID 102 (A): C 179.294 179.294 178.972 0.322 RESID 102 (A): CA 55.722 55.722 55.427 0.295 RESID 102 (A): CB 17.942 17.942 18.233 -0.291 RESID 102 (A): H 9.219 9.219 9.017 0.202 RESID 103 (A): N 118.440 118.440 120.131 -1.691 RESID 103 (A): HA 4.065 4.065 3.965 0.100 RESID 103 (A): C 181.791 181.791 179.411 2.380 RESID 103 (A): CA 55.100 55.100 55.028 0.072 RESID 103 (A): CB 18.303 18.303 18.195 0.108 RESID 103 (A): H 8.206 8.206 8.419 -0.213 RESID 104 (E): N 120.314 120.314 118.538 1.776 RESID 104 (E): HA 4.022 4.022 4.052 -0.030 RESID 104 (E): C 178.034 178.034 179.086 -1.052 RESID 104 (E): CA 59.680 59.680 59.000 0.680 RESID 104 (E): CB 28.956 28.956 29.559 -0.603 RESID 104 (E): H 7.905 7.905 7.919 -0.014 RESID 105 (L): N 119.500 119.500 120.052 -0.552 RESID 105 (L): HA 4.109 4.109 4.296 -0.187 RESID 105 (L): C 178.607 178.607 178.545 0.062 RESID 105 (L): CA 58.633 58.633 57.480 1.153 RESID 105 (L): CB 42.242 42.242 42.279 -0.037 RESID 105 (L): H 8.586 8.586 7.574 1.012 RESID 106 (R): N 116.602 116.602 119.581 -2.979 RESID 106 (R): HA 3.831 3.831 4.107 -0.276 RESID 106 (R): C 178.932 178.932 178.580 0.352 RESID 106 (R): CA 60.018 60.018 59.162 0.856 RESID 106 (R): CB 30.671 30.671 30.127 0.544 RESID 106 (R): H 8.690 8.690 8.236 0.454 RESID 107 (H): N 119.516 119.516 118.490 1.026 RESID 107 (H): HA 4.199 4.199 4.318 -0.119 RESID 107 (H): C 177.974 177.974 177.584 0.390 RESID 107 (H): CA 60.144 60.144 60.316 -0.171 RESID 107 (H): CB 31.385 31.385 30.026 1.359 RESID 107 (H): H 7.992 7.992 8.519 -0.527 RESID 108 (V): N 119.415 119.415 117.008 2.407 RESID 108 (V): HA 3.565 3.565 3.850 -0.285 RESID 108 (V): C 178.357 178.357 177.178 1.179 RESID 108 (V): CA 66.815 66.815 65.268 1.547 RESID 108 (V): CB 31.998 31.998 30.725 1.273 RESID 108 (V): H 8.770 8.770 7.406 1.364 RESID 109 (M): N 115.732 115.732 120.016 -4.284 RESID 109 (M): HA 4.244 4.244 4.237 0.007 RESID 109 (M): C 178.815 178.815 178.260 0.555 RESID 109 (M): CA 58.435 58.435 58.572 -0.137 RESID 109 (M): CB 30.722 30.722 31.436 -0.714 RESID 109 (M): H 8.498 8.498 7.691 0.807 RESID 110 (T): N 114.958 114.958 113.870 1.088 RESID 110 (T): HA 3.995 3.995 4.311 -0.316 RESID 110 (T): C 178.024 178.024 176.631 1.393 RESID 110 (T): CA 66.750 66.750 65.667 1.083 RESID 110 (T): CB 68.435 68.435 68.409 0.026 RESID 110 (T): H 7.869 7.869 7.685 0.184 RESID 111 (N): N 122.242 122.242 118.389 3.853 RESID 111 (N): HA 4.443 4.443 4.579 -0.136 RESID 111 (N): C 176.395 176.395 177.149 -0.754 RESID 111 (N): CA 55.992 55.992 55.105 0.887 RESID 111 (N): CB 38.394 38.394 38.827 -0.433 RESID 111 (N): H 7.798 7.798 7.515 0.283 RESID 112 (L): N 118.707 118.707 118.533 0.174 RESID 112 (L): HA 4.410 4.410 4.249 0.161 RESID 112 (L): C 176.732 176.732 177.653 -0.921 RESID 112 (L): CA 54.760 54.760 55.778 -1.018 RESID 112 (L): CB 41.340 41.340 42.256 -0.916 RESID 112 (L): H 7.906 7.906 8.014 -0.108 RESID 113 (G): N 105.912 105.912 106.241 -0.329 RESID 113 (G): C 174.243 174.243 173.592 0.651 RESID 113 (G): CA 45.913 45.913 44.719 1.194 RESID 113 (G): H 7.646 7.646 7.553 0.093 RESID 114 (E): N 120.382 120.382 118.806 1.576 RESID 114 (E): HA 4.449 4.449 4.575 -0.126 RESID 114 (E): C 174.862 174.862 174.560 0.302 RESID 114 (E): CA 54.226 54.226 55.371 -1.145 RESID 114 (E): CB 30.091 30.091 34.512 -4.421 RESID 114 (E): H 8.092 8.092 8.161 -0.069 RESID 115 (K): N 124.202 124.202 122.394 1.808 RESID 115 (K): HA 4.340 4.340 4.527 -0.187 RESID 115 (K): C 175.509 175.509 175.401 0.108 RESID 115 (K): CA 55.801 55.801 55.954 -0.153 RESID 115 (K): CB 31.785 31.785 33.238 -1.453 RESID 115 (K): H 8.540 8.540 8.425 0.115 RESID 116 (L): N 125.733 125.733 126.085 -0.352 RESID 116 (L): HA 4.819 4.819 4.828 -0.009 RESID 116 (L): C 177.972 177.972 176.242 1.730 RESID 116 (L): CA 53.787 53.787 54.111 -0.325 RESID 116 (L): CB 44.938 44.938 46.600 -1.662 RESID 116 (L): H 8.127 8.127 8.554 -0.427 RESID 117 (T): N 114.717 114.717 117.110 -2.393 RESID 117 (T): HA 4.460 4.460 4.508 -0.049 RESID 117 (T): C 175.475 175.475 174.770 0.705 RESID 117 (T): CA 60.638 60.638 61.245 -0.607 RESID 117 (T): CB 70.812 70.812 70.376 0.436 RESID 117 (T): H 9.298 9.298 8.284 1.014 RESID 118 (D): N 120.800 120.800 121.273 -0.473 RESID 118 (D): HA 4.238 4.238 4.356 -0.118 RESID 118 (D): C 178.667 178.667 178.515 0.152 RESID 118 (D): CA 58.058 58.058 58.580 -0.522 RESID 118 (D): CB 39.564 39.564 40.806 -1.242 RESID 118 (D): H 8.872 8.872 8.800 0.071 RESID 119 (D): N 118.011 118.011 118.599 -0.588 RESID 119 (D): HA 4.418 4.418 4.507 -0.089 RESID 119 (D): C 178.662 178.662 178.689 -0.027 RESID 119 (D): CA 57.108 57.108 57.212 -0.103 RESID 119 (D): CB 40.316 40.316 40.815 -0.499 RESID 119 (D): H 8.311 8.311 8.351 -0.040 RESID 120 (E): N 120.926 120.926 119.888 1.038 RESID 120 (E): HA 3.996 3.996 4.010 -0.014 RESID 120 (E): C 179.894 179.894 178.969 0.925 RESID 120 (E): CA 59.272 59.272 59.943 -0.671 RESID 120 (E): CB 30.355 30.355 29.724 0.631 RESID 120 (E): H 7.711 7.711 8.373 -0.662 RESID 121 (V): N 120.807 120.807 119.474 1.333 RESID 121 (V): HA 3.597 3.597 3.613 -0.016 RESID 121 (V): C 177.225 177.225 178.009 -0.784 RESID 121 (V): CA 66.936 66.936 66.659 0.277 RESID 121 (V): CB 31.327 31.327 31.759 -0.432 RESID 121 (V): H 8.093 8.093 8.099 -0.006 RESID 122 (D): N 119.435 119.435 119.640 -0.205 RESID 122 (D): HA 4.326 4.326 4.280 0.046 RESID 122 (D): C 179.112 179.112 178.554 0.558 RESID 122 (D): CA 57.613 57.613 58.458 -0.845 RESID 122 (D): CB 40.525 40.525 40.591 -0.066 RESID 122 (D): H 7.992 7.992 8.021 -0.029 RESID 123 (E): N 119.496 119.496 119.589 -0.093 RESID 123 (E): HA 4.000 4.000 4.029 -0.029 RESID 123 (E): C 177.979 177.979 178.914 -0.935 RESID 123 (E): CA 59.242 59.242 59.278 -0.036 RESID 123 (E): CB 29.471 29.471 29.682 -0.211 RESID 123 (E): H 7.959 7.959 8.208 -0.249 RESID 124 (M): N 119.608 119.608 119.235 0.373 RESID 124 (M): HA 4.012 4.012 4.198 -0.186 RESID 124 (M): C 178.784 178.784 178.626 0.158 RESID 124 (M): CA 59.374 59.374 59.070 0.304 RESID 124 (M): CB 33.196 33.196 32.832 0.364 RESID 124 (M): H 7.801 7.801 7.607 0.194 RESID 125 (I): N 117.471 117.471 118.467 -0.996 RESID 125 (I): HA 3.492 3.492 3.781 -0.289 RESID 125 (I): C 177.146 177.146 177.685 -0.539 RESID 125 (I): CA 64.399 64.399 64.064 0.335 RESID 125 (I): CB 36.555 36.555 37.789 -1.234 RESID 125 (I): H 7.928 7.928 7.548 0.380 RESID 126 (R): N 118.017 118.017 118.083 -0.066 RESID 126 (R): HA 3.998 3.998 4.080 -0.082 RESID 126 (R): C 179.310 179.310 178.901 0.409 RESID 126 (R): CA 59.669 59.669 58.416 1.253 RESID 126 (R): CB 30.240 30.240 30.236 0.004 RESID 126 (R): H 8.244 8.244 7.955 0.289 RESID 127 (E): N 115.902 115.902 117.985 -2.083 RESID 127 (E): HA 3.995 3.995 4.212 -0.217 RESID 127 (E): C 177.219 177.219 176.843 0.376 RESID 127 (E): CA 58.582 58.582 57.726 0.856 RESID 127 (E): CB 29.841 29.841 29.958 -0.117 RESID 127 (E): H 7.891 7.891 7.688 0.203 RESID 128 (A): N 118.763 118.763 119.104 -0.341 RESID 128 (A): HA 4.450 4.450 4.420 0.030 RESID 128 (A): C 177.888 177.888 176.082 1.806 RESID 128 (A): CA 51.921 51.921 51.131 0.790 RESID 128 (A): CB 21.491 21.491 19.639 1.852 RESID 128 (A): H 7.298 7.298 7.340 -0.042 RESID 129 (D): N 117.823 117.823 120.180 -2.357 RESID 129 (D): HA 4.455 4.455 5.078 -0.623 RESID 129 (D): C 175.969 175.969 176.255 -0.286 RESID 129 (D): CA 54.259 54.259 53.304 0.955 RESID 129 (D): CB 40.432 40.432 40.975 -0.543 RESID 129 (D): H 7.997 7.997 7.546 0.451 RESID 130 (I): N 127.724 127.724 123.001 4.723 RESID 130 (I): HA 3.976 3.976 3.938 0.038 RESID 130 (I): C 177.720 177.720 177.403 0.317 RESID 130 (I): CA 62.755 62.755 63.260 -0.504 RESID 130 (I): CB 38.248 38.248 38.312 -0.064 RESID 130 (I): H 8.408 8.408 8.152 0.256 RESID 131 (D): N 116.998 116.998 120.617 -3.619 RESID 131 (D): HA 4.542 4.542 4.625 -0.083 RESID 131 (D): C 178.247 178.247 177.268 0.979 RESID 131 (D): CA 53.739 53.739 54.766 -1.027 RESID 131 (D): CB 39.838 39.838 41.167 -1.329 RESID 131 (D): H 8.224 8.224 8.138 0.086 RESID 132 (G): N 108.645 108.645 108.973 -0.328 RESID 132 (G): C 175.298 175.298 174.424 0.874 RESID 132 (G): CA 47.360 47.360 45.751 1.609 RESID 132 (G): H 7.585 7.585 8.656 -1.071 RESID 133 (D): N 120.990 120.990 118.542 2.448 RESID 133 (D): HA 4.613 4.613 4.683 -0.070 RESID 133 (D): C 179.110 179.110 176.750 2.360 RESID 133 (D): CA 53.569 53.569 52.981 0.588 RESID 133 (D): CB 40.360 40.360 41.374 -1.014 RESID 133 (D): H 8.371 8.371 7.951 0.420 RESID 134 (G): N 115.313 115.313 108.768 6.545 RESID 134 (G): C 172.177 172.177 172.789 -0.612 RESID 134 (G): CA 46.050 46.050 44.861 1.189 RESID 134 (G): H 10.474 10.474 7.936 2.538 RESID 135 (H): N 116.095 116.095 117.258 -1.163 RESID 135 (H): HA 5.049 5.049 5.145 -0.096 RESID 135 (H): C 174.742 174.742 174.288 0.454 RESID 135 (H): CA 54.109 54.109 54.531 -0.422 RESID 135 (H): CB 34.766 34.766 34.174 0.592 RESID 135 (H): H 8.299 8.299 7.885 0.414 RESID 136 (I): N 124.511 124.511 123.405 1.106 RESID 136 (I): HA 5.168 5.168 4.300 0.868 RESID 136 (I): C 175.993 175.993 175.476 0.517 RESID 136 (I): CA 59.892 59.892 60.587 -0.695 RESID 136 (I): CB 39.390 39.390 38.106 1.284 RESID 136 (I): H 9.286 9.286 8.263 1.023 RESID 137 (N): N 129.252 129.252 125.390 3.862 RESID 137 (N): HA 5.436 5.436 5.366 0.070 RESID 137 (N): C 175.376 175.376 176.296 -0.920 RESID 137 (N): CA 51.057 51.057 51.458 -0.401 RESID 137 (N): CB 37.942 37.942 39.518 -1.576 RESID 137 (N): H 9.478 9.478 8.247 1.231 RESID 138 (Y): N 119.148 119.148 121.014 -1.866 RESID 138 (Y): HA 3.507 3.507 3.736 -0.229 RESID 138 (Y): C 176.123 176.123 177.641 -1.518 RESID 138 (Y): CA 62.760 62.760 62.326 0.434 RESID 138 (Y): CB 37.477 37.477 38.390 -0.913 RESID 138 (Y): H 8.673 8.673 8.778 -0.105 RESID 139 (E): N 118.718 118.718 118.419 0.299 RESID 139 (E): HA 3.662 3.662 4.033 -0.371 RESID 139 (E): C 180.434 180.434 178.285 2.149 RESID 139 (E): CA 60.112 60.112 59.693 0.419 RESID 139 (E): CB 29.048 29.048 29.226 -0.178 RESID 139 (E): H 8.079 8.079 8.321 -0.242 RESID 140 (E): N 119.561 119.561 119.247 0.314 RESID 140 (E): HA 3.994 3.994 4.139 -0.145 RESID 140 (E): C 179.295 179.295 178.552 0.743 RESID 140 (E): CA 58.304 58.304 58.810 -0.506 RESID 140 (E): CB 29.903 29.903 29.654 0.249 RESID 140 (E): H 8.814 8.814 7.865 0.949 RESID 141 (F): N 124.341 124.341 121.261 3.080 RESID 141 (F): HA 3.968 3.968 4.179 -0.211 RESID 141 (F): C 176.525 176.525 176.745 -0.220 RESID 141 (F): CA 61.505 61.505 61.548 -0.043 RESID 141 (F): CB 39.916 39.916 39.043 0.873 RESID 141 (F): H 8.944 8.944 8.473 0.471 RESID 142 (V): N 119.442 119.442 118.451 0.991 RESID 142 (V): HA 3.096 3.096 3.531 -0.435 RESID 142 (V): C 177.697 177.697 177.787 -0.090 RESID 142 (V): CA 67.281 67.281 65.856 1.425 RESID 142 (V): CB 31.595 31.595 31.101 0.494 RESID 142 (V): H 8.525 8.525 7.415 1.110 RESID 143 (R): N 116.201 116.201 118.389 -2.188 RESID 143 (R): HA 3.910 3.910 4.003 -0.093 RESID 143 (R): C 178.643 178.643 178.188 0.455 RESID 143 (R): CA 58.981 58.981 58.127 0.855 RESID 143 (R): CB 29.859 29.859 29.575 0.284 RESID 143 (R): H 7.318 7.318 7.256 0.062 RESID 144 (M): N 117.446 117.446 118.522 -1.076 RESID 144 (M): HA 4.108 4.108 4.066 0.042 RESID 144 (M): C 177.259 177.259 177.346 -0.087 RESID 144 (M): CA 57.831 57.831 58.087 -0.256 RESID 144 (M): CB 33.121 33.121 32.801 0.320 RESID 144 (M): H 7.563 7.563 7.995 -0.432 RESID 145 (M): N 116.143 116.143 117.698 -1.555 RESID 145 (M): HA 4.265 4.265 4.086 0.179 RESID 145 (M): C 177.751 177.751 176.760 0.991 RESID 145 (M): CA 55.510 55.510 58.150 -2.640 RESID 145 (M): CB 31.898 31.898 32.738 -0.840 RESID 145 (M): H 7.684 7.684 7.339 0.345 RESID 146 (V): N 114.592 114.592 115.471 -0.879 RESID 146 (V): HA 4.257 4.257 4.098 0.159 RESID 146 (V): C 176.320 176.320 174.762 1.558 RESID 146 (V): CA 61.800 61.800 61.890 -0.090 RESID 146 (V): CB 32.293 32.293 31.359 0.934 RESID 146 (V): H 7.771 7.771 7.042 0.729 RESID 147 (S): N 118.964 118.964 117.793 1.171 RESID 147 (S): HA 4.386 4.386 4.569 -0.183 RESID 147 (S): C 173.437 173.437 173.207 0.230 RESID 147 (S): CA 58.924 58.924 57.703 1.221 RESID 147 (S): CB 63.615 63.615 62.987 0.628 RESID 147 (S): H 7.725 7.725 7.550 0.175 N HA C CA CB H RESID 78 (E): 6.062 0.371 -1.896 -2.225 1.478 -0.250 RESID 79 (Q): 1.048 0.325 -1.984 -2.550 1.263 -0.000 RESID 80 (D): 3.082 0.083 -0.837 -1.740 0.747 -0.248 RESID 81 (S): 0.929 0.046 0.022 0.131 0.897 0.386 RESID 82 (E): -0.076 0.392 -0.753 -1.818 0.061 0.946 RESID 83 (E): 1.937 -0.014 -0.178 0.489 0.073 -0.288 RESID 84 (E): 0.602 -0.082 -0.254 1.144 -0.578 0.062 RESID 85 (L): -0.031 0.212 -0.272 -0.124 0.492 -0.624 RESID 86 (I): 1.683 -0.062 0.104 -1.021 0.569 0.076 RESID 87 (E): -1.131 0.003 0.491 -0.736 -0.091 -0.258 RESID 88 (A): -0.791 -0.473 -0.827 0.410 -0.991 0.601 RESID 89 (F): -0.026 -0.809 -0.321 1.542 0.157 0.698 RESID 90 (K): -3.430 -0.065 0.118 -0.285 0.090 0.090 RESID 91 (V): 2.371 -0.499 -1.021 1.079 -0.262 -0.335 RESID 92 (F): -2.577 -0.045 -0.849 -0.716 1.535 -1.255 RESID 93 (D): -2.438 -0.239 1.109 -2.146 -1.424 0.183 RESID 94 (R): -0.005 -0.263 0.535 1.489 0.423 -0.569 RESID 95 (D): -2.495 -0.010 1.279 -1.851 -1.580 0.537 RESID 96 (G): 0.182 ----- 0.087 1.138 ----- -0.142 RESID 97 (N): 1.337 -0.086 -0.209 -0.194 -2.126 0.269 RESID 98 (G): 4.803 ----- 0.349 0.038 ----- 2.443 RESID 99 (L): -1.410 0.246 -0.288 -0.872 2.823 -0.121 RESID 100 (I): 3.907 0.123 -0.882 0.823 1.297 1.771 RESID 101 (S): 0.944 -0.333 -1.007 -1.896 2.135 -0.180 RESID 102 (A): 0.113 -0.198 0.322 0.295 -0.291 0.202 RESID 103 (A): -1.691 0.100 2.380 0.072 0.108 -0.213 RESID 104 (E): 1.776 -0.030 -1.052 0.680 -0.603 -0.014 RESID 105 (L): -0.552 -0.187 0.062 1.153 -0.037 1.012 RESID 106 (R): -2.979 -0.276 0.352 0.856 0.544 0.454 RESID 107 (H): 1.026 -0.119 0.390 -0.171 1.359 -0.527 RESID 108 (V): 2.407 -0.285 1.179 1.547 1.273 1.364 RESID 109 (M): -4.284 0.007 0.555 -0.137 -0.714 0.807 RESID 110 (T): 1.088 -0.316 1.393 1.083 0.026 0.184 RESID 111 (N): 3.853 -0.136 -0.754 0.887 -0.433 0.283 RESID 112 (L): 0.174 0.161 -0.921 -1.018 -0.916 -0.108 RESID 113 (G): -0.329 ----- 0.651 1.194 ----- 0.093 RESID 114 (E): 1.576 -0.126 0.302 -1.145 -4.421 -0.069 RESID 115 (K): 1.808 -0.187 0.108 -0.153 -1.453 0.115 RESID 116 (L): -0.352 -0.009 1.730 -0.325 -1.662 -0.427 RESID 117 (T): -2.393 -0.049 0.705 -0.607 0.436 1.014 RESID 118 (D): -0.473 -0.118 0.152 -0.522 -1.242 0.071 RESID 119 (D): -0.588 -0.089 -0.027 -0.103 -0.499 -0.040 RESID 120 (E): 1.038 -0.014 0.925 -0.671 0.631 -0.662 RESID 121 (V): 1.333 -0.016 -0.784 0.277 -0.432 -0.006 RESID 122 (D): -0.205 0.046 0.558 -0.845 -0.066 -0.029 RESID 123 (E): -0.093 -0.029 -0.935 -0.036 -0.211 -0.249 RESID 124 (M): 0.373 -0.186 0.158 0.304 0.364 0.194 RESID 125 (I): -0.996 -0.289 -0.539 0.335 -1.234 0.380 RESID 126 (R): -0.066 -0.082 0.409 1.253 0.004 0.289 RESID 127 (E): -2.083 -0.217 0.376 0.856 -0.117 0.203 RESID 128 (A): -0.341 0.030 1.806 0.790 1.852 -0.042 RESID 129 (D): -2.357 -0.623 -0.286 0.955 -0.543 0.451 RESID 130 (I): 4.723 0.038 0.317 -0.504 -0.064 0.256 RESID 131 (D): -3.619 -0.083 0.979 -1.027 -1.329 0.086 RESID 132 (G): -0.328 ----- 0.874 1.609 ----- -1.071 RESID 133 (D): 2.448 -0.070 2.360 0.588 -1.014 0.420 RESID 134 (G): 6.545 ----- -0.612 1.189 ----- 2.538 RESID 135 (H): -1.163 -0.096 0.454 -0.422 0.592 0.414 RESID 136 (I): 1.106 0.868 0.517 -0.695 1.284 1.023 RESID 137 (N): 3.862 0.070 -0.920 -0.401 -1.576 1.231 RESID 138 (Y): -1.866 -0.229 -1.518 0.434 -0.913 -0.105 RESID 139 (E): 0.299 -0.371 2.149 0.419 -0.178 -0.242 RESID 140 (E): 0.314 -0.145 0.743 -0.506 0.249 0.949 RESID 141 (F): 3.080 -0.211 -0.220 -0.043 0.873 0.471 RESID 142 (V): 0.991 -0.435 -0.090 1.425 0.494 1.110 RESID 143 (R): -2.188 -0.093 0.455 0.855 0.284 0.062 RESID 144 (M): -1.076 0.042 -0.087 -0.256 0.320 -0.432 RESID 145 (M): -1.555 0.179 0.991 -2.640 -0.840 0.345 RESID 146 (V): -0.879 0.159 1.558 -0.090 0.934 0.729 RESID 147 (S): 1.171 -0.183 0.230 1.221 0.628 0.175 DATA CS_STAT_INFO N RMS: 2.222 ppm Count: 70 Average Difference: -0.330 +/- 2.213 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 76 Average Difference: 0.042 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 71 Average Difference: -0.122 +/- 0.931 ppm DATA CS_STAT_INFO CA RMS: 1.045 ppm Count: 71 Average Difference: 0.018 +/- 1.052 ppm DATA CS_STAT_INFO CB RMS: 1.119 ppm Count: 66 Average Difference: 0.029 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.702 ppm Count: 70 Average Difference: -0.235 +/- 0.666 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 77 (K): HA 4.355 4.355 4.482 -0.127 RESID 77 (K): C 176.202 176.202 175.339 0.863 RESID 77 (K): CA 56.379 56.379 56.407 -0.028 RESID 77 (K): CB 32.944 32.944 32.807 0.137 RESID 78 (E): N 123.146 123.146 121.930 1.216 RESID 78 (E): HA 4.234 4.234 4.526 -0.292 RESID 78 (E): C 176.521 176.521 177.793 -1.272 RESID 78 (E): CA 57.084 57.084 56.943 0.141 RESID 78 (E): CB 29.974 29.974 31.551 -1.577 RESID 78 (E): H 8.747 8.747 8.733 0.014 RESID 79 (Q): N 120.488 120.488 120.440 0.048 RESID 79 (Q): HA 4.336 4.336 4.047 0.289 RESID 79 (Q): C 175.676 175.676 177.009 -1.333 RESID 79 (Q): CA 56.033 56.033 58.638 -2.605 RESID 79 (Q): CB 29.556 29.556 27.928 1.628 RESID 79 (Q): H 8.432 8.432 8.730 -0.298 RESID 80 (D): N 121.743 121.743 118.984 2.759 RESID 80 (D): HA 4.654 4.654 4.600 0.054 RESID 80 (D): C 176.282 176.282 177.349 -1.067 RESID 80 (D): CA 54.536 54.536 55.633 -1.097 RESID 80 (D): CB 41.280 41.280 40.476 0.804 RESID 80 (D): H 8.406 8.406 8.547 -0.141 RESID 81 (S): N 116.240 116.240 115.336 0.904 RESID 81 (S): HA 4.501 4.501 4.527 -0.026 RESID 81 (S): C 175.181 175.181 175.009 0.172 RESID 81 (S): CA 58.553 58.553 58.731 -0.178 RESID 81 (S): CB 64.017 64.017 63.068 0.949 RESID 81 (S): H 8.381 8.381 8.359 0.022 RESID 82 (E): N 123.005 123.005 121.920 1.085 RESID 82 (E): HA 4.224 4.224 3.986 0.238 RESID 82 (E): C 177.429 177.429 178.262 -0.833 RESID 82 (E): CA 58.624 58.624 60.096 -1.472 RESID 82 (E): CB 29.652 29.652 29.412 0.240 RESID 82 (E): H 8.635 8.635 7.779 0.856 RESID 83 (E): N 118.813 118.813 117.275 1.538 RESID 83 (E): HA 4.065 4.065 4.186 -0.121 RESID 83 (E): C 178.511 178.511 178.213 0.298 RESID 83 (E): CA 59.436 59.436 58.721 0.715 RESID 83 (E): CB 29.487 29.487 29.315 0.172 RESID 83 (E): H 8.436 8.436 8.409 0.027 RESID 84 (E): N 118.916 118.916 119.602 -0.686 RESID 84 (E): HA 4.228 4.228 4.380 -0.152 RESID 84 (E): C 178.869 178.869 179.051 -0.182 RESID 84 (E): CA 59.003 59.003 58.380 0.623 RESID 84 (E): CB 29.997 29.997 30.549 -0.552 RESID 84 (E): H 8.132 8.132 8.077 0.055 RESID 85 (L): N 121.056 121.056 120.625 0.431 RESID 85 (L): HA 4.325 4.325 4.153 0.172 RESID 85 (L): C 178.906 178.906 178.769 0.137 RESID 85 (L): CA 57.921 57.921 58.020 -0.099 RESID 85 (L): CB 41.983 41.983 41.692 0.291 RESID 85 (L): H 8.027 8.027 8.848 -0.821 RESID 86 (I): N 121.050 121.050 119.052 1.998 RESID 86 (I): HA 3.825 3.825 3.787 0.038 RESID 86 (I): C 178.159 178.159 177.325 0.834 RESID 86 (I): CA 64.848 64.848 64.540 0.308 RESID 86 (I): CB 38.148 38.148 38.026 0.122 RESID 86 (I): H 8.230 8.230 7.711 0.519 RESID 87 (E): N 118.341 118.341 119.533 -1.192 RESID 87 (E): HA 4.012 4.012 4.050 -0.038 RESID 87 (E): C 179.183 179.183 178.273 0.910 RESID 87 (E): CA 59.078 59.078 59.417 -0.339 RESID 87 (E): CB 29.369 29.369 29.478 -0.109 RESID 87 (E): H 7.718 7.718 8.024 -0.306 RESID 88 (A): N 121.292 121.292 122.037 -0.745 RESID 88 (A): HA 3.880 3.880 4.260 -0.380 RESID 88 (A): C 178.594 178.594 179.456 -0.862 RESID 88 (A): CA 55.200 55.200 54.862 0.338 RESID 88 (A): CB 17.291 17.291 18.340 -1.048 RESID 88 (A): H 8.038 8.038 7.447 0.591 RESID 89 (F): N 118.869 118.869 119.684 -0.815 RESID 89 (F): HA 2.974 2.974 3.810 -0.836 RESID 89 (F): C 176.920 176.920 177.371 -0.451 RESID 89 (F): CA 62.274 62.274 61.950 0.324 RESID 89 (F): CB 39.238 39.238 38.950 0.288 RESID 89 (F): H 8.442 8.442 7.715 0.728 RESID 90 (K): N 114.673 114.673 118.187 -3.514 RESID 90 (K): HA 3.826 3.826 4.032 -0.206 RESID 90 (K): C 178.143 178.143 178.377 -0.234 RESID 90 (K): CA 58.993 58.993 60.172 -1.179 RESID 90 (K): CB 32.835 32.835 32.343 0.492 RESID 90 (K): H 7.651 7.651 7.543 0.108 RESID 91 (V): N 118.655 118.655 115.459 3.196 RESID 91 (V): HA 3.289 3.289 3.710 -0.421 RESID 91 (V): C 176.506 176.506 177.532 -1.026 RESID 91 (V): CA 65.581 65.581 65.098 0.483 RESID 91 (V): CB 30.954 30.954 31.693 -0.739 RESID 91 (V): H 7.289 7.289 7.303 -0.014 RESID 92 (F): N 115.100 115.100 118.048 -2.948 RESID 92 (F): HA 4.131 4.131 4.191 -0.060 RESID 92 (F): C 175.735 175.735 176.517 -0.782 RESID 92 (F): CA 60.560 60.560 61.168 -0.608 RESID 92 (F): CB 40.660 40.660 39.333 1.327 RESID 92 (F): H 6.788 6.788 7.969 -1.181 RESID 93 (D): N 115.789 115.789 119.506 -3.717 RESID 93 (D): HA 4.508 4.508 4.762 -0.254 RESID 93 (D): C 177.583 177.583 176.609 0.974 RESID 93 (D): CA 51.872 51.872 54.458 -2.586 RESID 93 (D): CB 38.448 38.448 40.181 -1.734 RESID 93 (D): H 7.720 7.720 7.888 -0.168 RESID 94 (R): N 124.129 124.129 123.544 0.585 RESID 94 (R): HA 3.817 3.817 4.029 -0.212 RESID 94 (R): C 178.022 178.022 177.594 0.428 RESID 94 (R): CA 59.454 59.454 58.709 0.745 RESID 94 (R): CB 30.867 30.867 30.436 0.431 RESID 94 (R): H 7.511 7.511 8.046 -0.535 RESID 95 (D): N 113.762 113.762 116.736 -2.974 RESID 95 (D): HA 4.531 4.531 4.549 -0.018 RESID 95 (D): C 177.952 177.952 176.460 1.492 RESID 95 (D): CA 53.019 53.019 55.223 -2.204 RESID 95 (D): CB 39.675 39.675 41.054 -1.379 RESID 95 (D): H 8.278 8.278 7.951 0.327 RESID 96 (G): N 108.646 108.646 107.251 1.395 RESID 96 (G): C 175.040 175.040 175.333 -0.293 RESID 96 (G): CA 47.097 47.097 46.179 0.918 RESID 96 (G): H 7.745 7.745 8.040 -0.295 RESID 97 (N): N 119.389 119.389 118.740 0.649 RESID 97 (N): HA 4.611 4.611 4.734 -0.123 RESID 97 (N): C 176.101 176.101 176.466 -0.365 RESID 97 (N): CA 52.563 52.563 52.885 -0.322 RESID 97 (N): CB 37.775 37.775 39.436 -1.661 RESID 97 (N): H 8.202 8.202 8.029 0.173 RESID 98 (G): N 113.536 113.536 109.099 4.437 RESID 98 (G): C 172.995 172.995 172.545 0.450 RESID 98 (G): CA 45.281 45.281 45.149 0.132 RESID 98 (G): H 10.849 10.849 8.381 2.468 RESID 99 (L): N 119.091 119.091 119.981 -0.890 RESID 99 (L): HA 4.885 4.885 4.812 0.073 RESID 99 (L): C 175.779 175.779 174.692 1.087 RESID 99 (L): CA 52.679 52.679 54.165 -1.486 RESID 99 (L): CB 46.301 46.301 46.225 0.076 RESID 99 (L): H 7.491 7.491 8.037 -0.546 RESID 100 (I): N 128.255 128.255 121.590 6.665 RESID 100 (I): HA 4.708 4.708 4.598 0.110 RESID 100 (I): C 175.828 175.828 175.417 0.411 RESID 100 (I): CA 61.451 61.451 59.899 1.552 RESID 100 (I): CB 38.773 38.773 39.389 -0.616 RESID 100 (I): H 9.961 9.961 8.443 1.518 RESID 101 (S): N 124.506 124.506 122.908 1.598 RESID 101 (S): HA 4.783 4.783 4.016 0.767 RESID 101 (S): C 174.834 174.834 175.493 -0.659 RESID 101 (S): CA 55.506 55.506 56.849 -1.343 RESID 101 (S): CB 67.093 67.093 64.614 2.479 RESID 101 (S): H 9.270 9.270 8.981 0.289 RESID 102 (A): N 123.242 123.242 122.506 0.736 RESID 102 (A): HA 3.872 3.872 4.111 -0.239 RESID 102 (A): C 179.294 179.294 178.895 0.399 RESID 102 (A): CA 55.722 55.722 54.982 0.740 RESID 102 (A): CB 17.942 17.942 18.602 -0.660 RESID 102 (A): H 9.219 9.219 8.566 0.653 RESID 103 (A): N 118.440 118.440 120.406 -1.966 RESID 103 (A): HA 4.065 4.065 4.047 0.018 RESID 103 (A): C 181.791 181.791 179.293 2.498 RESID 103 (A): CA 55.100 55.100 54.595 0.505 RESID 103 (A): CB 18.303 18.303 18.285 0.018 RESID 103 (A): H 8.206 8.206 8.570 -0.364 RESID 104 (E): N 120.314 120.314 118.737 1.577 RESID 104 (E): HA 4.022 4.022 4.206 -0.184 RESID 104 (E): C 178.034 178.034 178.889 -0.855 RESID 104 (E): CA 59.680 59.680 58.941 0.739 RESID 104 (E): CB 28.956 28.956 29.554 -0.598 RESID 104 (E): H 7.905 7.905 8.476 -0.571 RESID 105 (L): N 119.500 119.500 120.342 -0.842 RESID 105 (L): HA 4.109 4.109 4.356 -0.247 RESID 105 (L): C 178.607 178.607 178.534 0.073 RESID 105 (L): CA 58.633 58.633 57.855 0.778 RESID 105 (L): CB 42.242 42.242 42.321 -0.079 RESID 105 (L): H 8.586 8.586 7.776 0.810 RESID 106 (R): N 116.602 116.602 117.521 -0.919 RESID 106 (R): HA 3.831 3.831 4.098 -0.267 RESID 106 (R): C 178.932 178.932 178.329 0.603 RESID 106 (R): CA 60.018 60.018 58.965 1.052 RESID 106 (R): CB 30.671 30.671 29.408 1.263 RESID 106 (R): H 8.690 8.690 7.928 0.762 RESID 107 (H): N 119.516 119.516 119.723 -0.207 RESID 107 (H): HA 4.199 4.199 4.390 -0.191 RESID 107 (H): C 177.974 177.974 177.431 0.543 RESID 107 (H): CA 60.144 60.144 59.165 0.979 RESID 107 (H): CB 31.385 31.385 30.540 0.845 RESID 107 (H): H 7.992 7.992 7.735 0.257 RESID 108 (V): N 119.415 119.415 117.525 1.890 RESID 108 (V): HA 3.565 3.565 3.881 -0.316 RESID 108 (V): C 178.357 178.357 177.329 1.028 RESID 108 (V): CA 66.815 66.815 65.395 1.420 RESID 108 (V): CB 31.998 31.998 30.918 1.080 RESID 108 (V): H 8.770 8.770 7.866 0.904 RESID 109 (M): N 115.732 115.732 120.041 -4.309 RESID 109 (M): HA 4.244 4.244 4.342 -0.098 RESID 109 (M): C 178.815 178.815 178.508 0.307 RESID 109 (M): CA 58.435 58.435 58.077 0.358 RESID 109 (M): CB 30.722 30.722 31.215 -0.493 RESID 109 (M): H 8.498 8.498 8.217 0.281 RESID 110 (T): N 114.958 114.958 115.052 -0.094 RESID 110 (T): HA 3.995 3.995 4.214 -0.219 RESID 110 (T): C 178.024 178.024 176.730 1.294 RESID 110 (T): CA 66.750 66.750 65.620 1.130 RESID 110 (T): CB 68.435 68.435 68.724 -0.289 RESID 110 (T): H 7.869 7.869 7.955 -0.086 RESID 111 (N): N 122.242 122.242 118.170 4.072 RESID 111 (N): HA 4.443 4.443 4.594 -0.151 RESID 111 (N): C 176.395 176.395 177.075 -0.680 RESID 111 (N): CA 55.992 55.992 55.191 0.801 RESID 111 (N): CB 38.394 38.394 38.625 -0.231 RESID 111 (N): H 7.798 7.798 7.664 0.134 RESID 112 (L): N 118.707 118.707 119.012 -0.305 RESID 112 (L): HA 4.410 4.410 4.185 0.225 RESID 112 (L): C 176.732 176.732 177.558 -0.826 RESID 112 (L): CA 54.760 54.760 55.961 -1.201 RESID 112 (L): CB 41.340 41.340 42.864 -1.524 RESID 112 (L): H 7.906 7.906 7.746 0.160 RESID 113 (G): N 105.912 105.912 106.396 -0.484 RESID 113 (G): C 174.243 174.243 173.540 0.703 RESID 113 (G): CA 45.913 45.913 44.439 1.474 RESID 113 (G): H 7.646 7.646 7.590 0.056 RESID 114 (E): N 120.382 120.382 120.048 0.334 RESID 114 (E): HA 4.449 4.449 4.601 -0.152 RESID 114 (E): C 174.862 174.862 175.150 -0.288 RESID 114 (E): CA 54.226 54.226 55.349 -1.123 RESID 114 (E): CB 30.091 30.091 33.509 -3.418 RESID 114 (E): H 8.092 8.092 8.114 -0.022 RESID 115 (K): N 124.202 124.202 124.063 0.139 RESID 115 (K): HA 4.340 4.340 4.564 -0.224 RESID 115 (K): C 175.509 175.509 175.566 -0.057 RESID 115 (K): CA 55.801 55.801 55.448 0.353 RESID 115 (K): CB 31.785 31.785 32.668 -0.883 RESID 115 (K): H 8.540 8.540 8.496 0.044 RESID 116 (L): N 125.733 125.733 122.731 3.002 RESID 116 (L): HA 4.819 4.819 4.907 -0.088 RESID 116 (L): C 177.972 177.972 176.496 1.476 RESID 116 (L): CA 53.787 53.787 54.175 -0.388 RESID 116 (L): CB 44.938 44.938 44.130 0.808 RESID 116 (L): H 8.127 8.127 8.277 -0.150 RESID 117 (T): N 114.717 114.717 116.698 -1.981 RESID 117 (T): HA 4.460 4.460 4.340 0.120 RESID 117 (T): C 175.475 175.475 175.061 0.414 RESID 117 (T): CA 60.638 60.638 61.216 -0.578 RESID 117 (T): CB 70.812 70.812 69.552 1.260 RESID 117 (T): H 9.298 9.298 8.599 0.699 RESID 118 (D): N 120.800 120.800 120.649 0.151 RESID 118 (D): HA 4.238 4.238 4.290 -0.052 RESID 118 (D): C 178.667 178.667 177.845 0.822 RESID 118 (D): CA 58.058 58.058 58.270 -0.212 RESID 118 (D): CB 39.564 39.564 40.609 -1.045 RESID 118 (D): H 8.872 8.872 8.672 0.200 RESID 119 (D): N 118.011 118.011 118.526 -0.515 RESID 119 (D): HA 4.418 4.418 4.349 0.069 RESID 119 (D): C 178.662 178.662 178.561 0.101 RESID 119 (D): CA 57.108 57.108 57.411 -0.303 RESID 119 (D): CB 40.316 40.316 39.871 0.445 RESID 119 (D): H 8.311 8.311 8.655 -0.345 RESID 120 (E): N 120.926 120.926 119.303 1.623 RESID 120 (E): HA 3.996 3.996 4.034 -0.038 RESID 120 (E): C 179.894 179.894 179.004 0.890 RESID 120 (E): CA 59.272 59.272 59.170 0.102 RESID 120 (E): CB 30.355 30.355 29.478 0.877 RESID 120 (E): H 7.711 7.711 8.478 -0.767 RESID 121 (V): N 120.807 120.807 120.086 0.721 RESID 121 (V): HA 3.597 3.597 3.624 -0.027 RESID 121 (V): C 177.225 177.225 177.666 -0.441 RESID 121 (V): CA 66.936 66.936 66.903 0.034 RESID 121 (V): CB 31.327 31.327 31.935 -0.608 RESID 121 (V): H 8.093 8.093 7.471 0.622 RESID 122 (D): N 119.435 119.435 119.665 -0.230 RESID 122 (D): HA 4.326 4.326 4.279 0.047 RESID 122 (D): C 179.112 179.112 178.612 0.500 RESID 122 (D): CA 57.613 57.613 58.309 -0.696 RESID 122 (D): CB 40.525 40.525 40.707 -0.182 RESID 122 (D): H 7.992 7.992 8.177 -0.185 RESID 123 (E): N 119.496 119.496 118.636 0.860 RESID 123 (E): HA 4.000 4.000 4.114 -0.114 RESID 123 (E): C 177.979 177.979 178.403 -0.424 RESID 123 (E): CA 59.242 59.242 58.890 0.352 RESID 123 (E): CB 29.471 29.471 29.770 -0.299 RESID 123 (E): H 7.959 7.959 7.915 0.044 RESID 124 (M): N 119.608 119.608 119.713 -0.105 RESID 124 (M): HA 4.012 4.012 4.149 -0.137 RESID 124 (M): C 178.784 178.784 178.606 0.178 RESID 124 (M): CA 59.374 59.374 59.070 0.304 RESID 124 (M): CB 33.196 33.196 32.732 0.464 RESID 124 (M): H 7.801 7.801 7.528 0.273 RESID 125 (I): N 117.471 117.471 119.580 -2.109 RESID 125 (I): HA 3.492 3.492 3.646 -0.154 RESID 125 (I): C 177.146 177.146 177.801 -0.655 RESID 125 (I): CA 64.399 64.399 65.350 -0.951 RESID 125 (I): CB 36.555 36.555 37.593 -1.038 RESID 125 (I): H 7.928 7.928 8.170 -0.242 RESID 126 (R): N 118.017 118.017 119.802 -1.785 RESID 126 (R): HA 3.998 3.998 3.975 0.023 RESID 126 (R): C 179.310 179.310 178.065 1.245 RESID 126 (R): CA 59.669 59.669 59.350 0.319 RESID 126 (R): CB 30.240 30.240 30.028 0.212 RESID 126 (R): H 8.244 8.244 7.727 0.517 RESID 127 (E): N 115.902 115.902 117.148 -1.246 RESID 127 (E): HA 3.995 3.995 4.240 -0.245 RESID 127 (E): C 177.219 177.219 177.145 0.074 RESID 127 (E): CA 58.582 58.582 58.339 0.243 RESID 127 (E): CB 29.841 29.841 29.953 -0.112 RESID 127 (E): H 7.891 7.891 7.607 0.284 RESID 128 (A): N 118.763 118.763 119.726 -0.963 RESID 128 (A): HA 4.450 4.450 4.243 0.207 RESID 128 (A): C 177.888 177.888 177.287 0.601 RESID 128 (A): CA 51.921 51.921 52.543 -0.622 RESID 128 (A): CB 21.491 21.491 19.621 1.870 RESID 128 (A): H 7.298 7.298 7.148 0.150 RESID 129 (D): N 117.823 117.823 119.946 -2.123 RESID 129 (D): HA 4.455 4.455 4.790 -0.335 RESID 129 (D): C 175.969 175.969 176.594 -0.625 RESID 129 (D): CA 54.259 54.259 55.652 -1.393 RESID 129 (D): CB 40.432 40.432 40.958 -0.526 RESID 129 (D): H 7.997 7.997 8.392 -0.395 RESID 130 (I): N 127.724 127.724 124.938 2.786 RESID 130 (I): HA 3.976 3.976 4.001 -0.025 RESID 130 (I): C 177.720 177.720 176.900 0.820 RESID 130 (I): CA 62.755 62.755 62.919 -0.163 RESID 130 (I): CB 38.248 38.248 38.167 0.081 RESID 130 (I): H 8.408 8.408 8.610 -0.202 RESID 131 (D): N 116.998 116.998 121.165 -4.167 RESID 131 (D): HA 4.542 4.542 4.597 -0.055 RESID 131 (D): C 178.247 178.247 177.287 0.960 RESID 131 (D): CA 53.739 53.739 54.934 -1.195 RESID 131 (D): CB 39.838 39.838 40.904 -1.066 RESID 131 (D): H 8.224 8.224 8.239 -0.015 RESID 132 (G): N 108.645 108.645 108.173 0.472 RESID 132 (G): C 175.298 175.298 175.008 0.290 RESID 132 (G): CA 47.360 47.360 45.646 1.714 RESID 132 (G): H 7.585 7.585 8.408 -0.823 RESID 133 (D): N 120.990 120.990 120.800 0.190 RESID 133 (D): HA 4.613 4.613 4.685 -0.072 RESID 133 (D): C 179.110 179.110 177.683 1.427 RESID 133 (D): CA 53.569 53.569 54.553 -0.984 RESID 133 (D): CB 40.360 40.360 41.363 -1.003 RESID 133 (D): H 8.371 8.371 8.179 0.192 RESID 134 (G): N 115.313 115.313 107.767 7.546 RESID 134 (G): C 172.177 172.177 173.673 -1.496 RESID 134 (G): CA 46.050 46.050 45.252 0.798 RESID 134 (G): H 10.474 10.474 8.303 2.171 RESID 135 (H): N 116.095 116.095 119.497 -3.402 RESID 135 (H): HA 5.049 5.049 5.321 -0.272 RESID 135 (H): C 174.742 174.742 175.256 -0.514 RESID 135 (H): CA 54.109 54.109 54.510 -0.401 RESID 135 (H): CB 34.766 34.766 31.886 2.880 RESID 135 (H): H 8.299 8.299 7.781 0.518 RESID 136 (I): N 124.511 124.511 123.881 0.630 RESID 136 (I): HA 5.168 5.168 4.426 0.742 RESID 136 (I): C 175.993 175.993 175.607 0.386 RESID 136 (I): CA 59.892 59.892 60.705 -0.813 RESID 136 (I): CB 39.390 39.390 36.822 2.568 RESID 136 (I): H 9.286 9.286 7.954 1.332 RESID 137 (N): N 129.252 129.252 124.318 4.934 RESID 137 (N): HA 5.436 5.436 4.783 0.653 RESID 137 (N): C 175.376 175.376 176.605 -1.229 RESID 137 (N): CA 51.057 51.057 53.823 -2.766 RESID 137 (N): CB 37.942 37.942 40.429 -2.487 RESID 137 (N): H 9.478 9.478 8.034 1.444 RESID 138 (Y): N 119.148 119.148 123.488 -4.340 RESID 138 (Y): HA 3.507 3.507 4.286 -0.779 RESID 138 (Y): C 176.123 176.123 177.547 -1.424 RESID 138 (Y): CA 62.760 62.760 61.313 1.446 RESID 138 (Y): CB 37.477 37.477 38.256 -0.779 RESID 138 (Y): H 8.673 8.673 9.332 -0.659 RESID 139 (E): N 118.718 118.718 118.467 0.251 RESID 139 (E): HA 3.662 3.662 3.823 -0.161 RESID 139 (E): C 180.434 180.434 178.637 1.797 RESID 139 (E): CA 60.112 60.112 60.014 0.098 RESID 139 (E): CB 29.048 29.048 29.413 -0.364 RESID 139 (E): H 8.079 8.079 8.077 0.002 RESID 140 (E): N 119.561 119.561 118.517 1.044 RESID 140 (E): HA 3.994 3.994 4.067 -0.073 RESID 140 (E): C 179.295 179.295 178.759 0.536 RESID 140 (E): CA 58.304 58.304 58.489 -0.185 RESID 140 (E): CB 29.903 29.903 28.949 0.954 RESID 140 (E): H 8.814 8.814 8.366 0.448 RESID 141 (F): N 124.341 124.341 121.727 2.614 RESID 141 (F): HA 3.968 3.968 4.057 -0.089 RESID 141 (F): C 176.525 176.525 177.282 -0.757 RESID 141 (F): CA 61.505 61.505 61.995 -0.490 RESID 141 (F): CB 39.916 39.916 39.363 0.553 RESID 141 (F): H 8.944 8.944 8.504 0.440 RESID 142 (V): N 119.442 119.442 118.242 1.200 RESID 142 (V): HA 3.096 3.096 3.518 -0.422 RESID 142 (V): C 177.697 177.697 177.915 -0.218 RESID 142 (V): CA 67.281 67.281 66.399 0.882 RESID 142 (V): CB 31.595 31.595 31.371 0.224 RESID 142 (V): H 8.525 8.525 7.558 0.967 RESID 143 (R): N 116.201 116.201 118.659 -2.458 RESID 143 (R): HA 3.910 3.910 3.998 -0.088 RESID 143 (R): C 178.643 178.643 179.117 -0.474 RESID 143 (R): CA 58.981 58.981 58.652 0.329 RESID 143 (R): CB 29.859 29.859 29.726 0.133 RESID 143 (R): H 7.318 7.318 7.302 0.016 RESID 144 (M): N 117.446 117.446 119.876 -2.430 RESID 144 (M): HA 4.108 4.108 4.038 0.070 RESID 144 (M): C 177.259 177.259 177.605 -0.346 RESID 144 (M): CA 57.831 57.831 59.000 -1.169 RESID 144 (M): CB 33.121 33.121 32.278 0.843 RESID 144 (M): H 7.563 7.563 7.855 -0.292 RESID 145 (M): N 116.143 116.143 116.487 -0.344 RESID 145 (M): HA 4.265 4.265 4.181 0.084 RESID 145 (M): C 177.751 177.751 176.260 1.491 RESID 145 (M): CA 55.510 55.510 57.956 -2.446 RESID 145 (M): CB 31.898 31.898 32.540 -0.642 RESID 145 (M): H 7.684 7.684 7.516 0.168 RESID 146 (V): N 114.592 114.592 111.564 3.028 RESID 146 (V): HA 4.257 4.257 4.379 -0.122 RESID 146 (V): C 176.320 176.320 175.305 1.015 RESID 146 (V): CA 61.800 61.800 59.718 2.082 RESID 146 (V): CB 32.293 32.293 30.405 1.888 RESID 146 (V): H 7.771 7.771 7.289 0.482 RESID 147 (S): N 118.964 118.964 117.803 1.161 RESID 147 (S): HA 4.386 4.386 4.558 -0.172 RESID 147 (S): C 173.437 173.437 173.776 -0.339 RESID 147 (S): CA 58.924 58.924 58.068 0.856 RESID 147 (S): CB 63.615 63.615 63.557 0.058 RESID 147 (S): H 7.725 7.725 7.543 0.182 N HA C CA CB H RESID 78 (E): 1.216 -0.292 -1.272 0.141 -1.577 0.014 RESID 79 (Q): 0.048 0.289 -1.333 -2.605 1.628 -0.298 RESID 80 (D): 2.759 0.054 -1.067 -1.097 0.804 -0.141 RESID 81 (S): 0.904 -0.026 0.172 -0.178 0.949 0.022 RESID 82 (E): 1.085 0.238 -0.833 -1.472 0.240 0.856 RESID 83 (E): 1.538 -0.121 0.298 0.715 0.172 0.027 RESID 84 (E): -0.686 -0.152 -0.182 0.623 -0.552 0.055 RESID 85 (L): 0.431 0.172 0.137 -0.099 0.291 -0.821 RESID 86 (I): 1.998 0.038 0.834 0.308 0.122 0.519 RESID 87 (E): -1.192 -0.038 0.910 -0.339 -0.109 -0.306 RESID 88 (A): -0.745 -0.380 -0.862 0.338 -1.048 0.591 RESID 89 (F): -0.815 -0.836 -0.451 0.324 0.288 0.728 RESID 90 (K): -3.514 -0.206 -0.234 -1.179 0.492 0.108 RESID 91 (V): 3.196 -0.421 -1.026 0.483 -0.739 -0.014 RESID 92 (F): -2.948 -0.060 -0.782 -0.608 1.327 -1.181 RESID 93 (D): -3.717 -0.254 0.974 -2.586 -1.734 -0.168 RESID 94 (R): 0.585 -0.212 0.428 0.745 0.431 -0.535 RESID 95 (D): -2.974 -0.018 1.492 -2.204 -1.379 0.327 RESID 96 (G): 1.395 ----- -0.293 0.918 ----- -0.295 RESID 97 (N): 0.649 -0.123 -0.365 -0.322 -1.661 0.173 RESID 98 (G): 4.437 ----- 0.450 0.132 ----- 2.468 RESID 99 (L): -0.890 0.073 1.087 -1.486 0.076 -0.546 RESID 100 (I): 6.665 0.110 0.411 1.552 -0.616 1.518 RESID 101 (S): 1.598 0.767 -0.659 -1.343 2.479 0.289 RESID 102 (A): 0.736 -0.239 0.399 0.740 -0.660 0.653 RESID 103 (A): -1.966 0.018 2.498 0.505 0.018 -0.364 RESID 104 (E): 1.577 -0.184 -0.855 0.739 -0.598 -0.571 RESID 105 (L): -0.842 -0.247 0.073 0.778 -0.079 0.810 RESID 106 (R): -0.919 -0.267 0.603 1.052 1.263 0.762 RESID 107 (H): -0.207 -0.191 0.543 0.979 0.845 0.257 RESID 108 (V): 1.890 -0.316 1.028 1.420 1.080 0.904 RESID 109 (M): -4.309 -0.098 0.307 0.358 -0.493 0.281 RESID 110 (T): -0.094 -0.219 1.294 1.130 -0.289 -0.086 RESID 111 (N): 4.072 -0.151 -0.680 0.801 -0.231 0.134 RESID 112 (L): -0.305 0.225 -0.826 -1.201 -1.524 0.160 RESID 113 (G): -0.484 ----- 0.703 1.474 ----- 0.056 RESID 114 (E): 0.334 -0.152 -0.288 -1.123 -3.418 -0.022 RESID 115 (K): 0.139 -0.224 -0.057 0.353 -0.883 0.044 RESID 116 (L): 3.002 -0.088 1.476 -0.388 0.808 -0.150 RESID 117 (T): -1.981 0.120 0.414 -0.578 1.260 0.699 RESID 118 (D): 0.151 -0.052 0.822 -0.212 -1.045 0.200 RESID 119 (D): -0.515 0.069 0.101 -0.303 0.445 -0.345 RESID 120 (E): 1.623 -0.038 0.890 0.102 0.877 -0.767 RESID 121 (V): 0.721 -0.027 -0.441 0.034 -0.608 0.622 RESID 122 (D): -0.230 0.047 0.500 -0.696 -0.182 -0.185 RESID 123 (E): 0.860 -0.114 -0.424 0.352 -0.299 0.044 RESID 124 (M): -0.105 -0.137 0.178 0.304 0.464 0.273 RESID 125 (I): -2.109 -0.154 -0.655 -0.951 -1.038 -0.242 RESID 126 (R): -1.785 0.023 1.245 0.319 0.212 0.517 RESID 127 (E): -1.246 -0.245 0.074 0.243 -0.112 0.284 RESID 128 (A): -0.963 0.207 0.601 -0.622 1.870 0.150 RESID 129 (D): -2.123 -0.335 -0.625 -1.393 -0.526 -0.395 RESID 130 (I): 2.786 -0.025 0.820 -0.163 0.081 -0.202 RESID 131 (D): -4.167 -0.055 0.960 -1.195 -1.066 -0.015 RESID 132 (G): 0.472 ----- 0.290 1.714 ----- -0.823 RESID 133 (D): 0.190 -0.072 1.427 -0.984 -1.003 0.192 RESID 134 (G): 7.546 ----- -1.496 0.798 ----- 2.171 RESID 135 (H): -3.402 -0.272 -0.514 -0.401 2.880 0.518 RESID 136 (I): 0.630 0.742 0.386 -0.813 2.568 1.332 RESID 137 (N): 4.934 0.653 -1.229 -2.766 -2.487 1.444 RESID 138 (Y): -4.340 -0.779 -1.424 1.446 -0.779 -0.659 RESID 139 (E): 0.251 -0.161 1.797 0.098 -0.364 0.002 RESID 140 (E): 1.044 -0.073 0.536 -0.185 0.954 0.448 RESID 141 (F): 2.614 -0.089 -0.757 -0.490 0.553 0.440 RESID 142 (V): 1.200 -0.422 -0.218 0.882 0.224 0.967 RESID 143 (R): -2.458 -0.088 -0.474 0.329 0.133 0.016 RESID 144 (M): -2.430 0.070 -0.346 -1.169 0.843 -0.292 RESID 145 (M): -0.344 0.084 1.491 -2.446 -0.642 0.168 RESID 146 (V): 3.028 -0.122 1.015 2.082 1.888 0.482 RESID 147 (S): 1.161 -0.172 -0.339 0.856 0.058 0.182 DATA CS_STAT_INFO N RMS: 2.372 ppm Count: 70 Average Difference: -0.209 +/- 2.380 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 76 Average Difference: 0.049 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.866 ppm Count: 71 Average Difference: -0.134 +/- 0.861 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 71 Average Difference: 0.105 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 1.132 ppm Count: 66 Average Difference: -0.015 +/- 1.141 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 70 Average Difference: -0.193 +/- 0.638 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 77 (K): HA 4.355 4.355 4.558 -0.203 RESID 77 (K): C 176.202 176.202 175.115 1.087 RESID 77 (K): CA 56.379 56.379 56.883 -0.504 RESID 77 (K): CB 32.944 32.944 33.675 -0.731 RESID 78 (E): N 123.146 123.146 122.923 0.223 RESID 78 (E): HA 4.234 4.234 4.519 -0.285 RESID 78 (E): C 176.521 176.521 177.721 -1.200 RESID 78 (E): CA 57.084 57.084 57.287 -0.203 RESID 78 (E): CB 29.974 29.974 30.690 -0.716 RESID 78 (E): H 8.747 8.747 8.742 0.005 RESID 79 (Q): N 120.488 120.488 120.100 0.388 RESID 79 (Q): HA 4.336 4.336 4.065 0.271 RESID 79 (Q): C 175.676 175.676 177.656 -1.980 RESID 79 (Q): CA 56.033 56.033 58.494 -2.461 RESID 79 (Q): CB 29.556 29.556 28.397 1.159 RESID 79 (Q): H 8.432 8.432 8.530 -0.098 RESID 80 (D): N 121.743 121.743 118.355 3.388 RESID 80 (D): HA 4.654 4.654 4.655 -0.001 RESID 80 (D): C 176.282 176.282 177.479 -1.197 RESID 80 (D): CA 54.536 54.536 55.711 -1.175 RESID 80 (D): CB 41.280 41.280 40.323 0.957 RESID 80 (D): H 8.406 8.406 8.518 -0.112 RESID 81 (S): N 116.240 116.240 115.210 1.030 RESID 81 (S): HA 4.501 4.501 4.522 -0.021 RESID 81 (S): C 175.181 175.181 175.211 -0.030 RESID 81 (S): CA 58.553 58.553 58.515 0.038 RESID 81 (S): CB 64.017 64.017 63.290 0.727 RESID 81 (S): H 8.381 8.381 8.210 0.171 RESID 82 (E): N 123.005 123.005 121.303 1.702 RESID 82 (E): HA 4.224 4.224 4.046 0.178 RESID 82 (E): C 177.429 177.429 177.828 -0.399 RESID 82 (E): CA 58.624 58.624 59.042 -0.418 RESID 82 (E): CB 29.652 29.652 28.910 0.742 RESID 82 (E): H 8.635 8.635 7.841 0.794 RESID 83 (E): N 118.813 118.813 118.458 0.355 RESID 83 (E): HA 4.065 4.065 4.207 -0.142 RESID 83 (E): C 178.511 178.511 178.398 0.113 RESID 83 (E): CA 59.436 59.436 58.511 0.925 RESID 83 (E): CB 29.487 29.487 29.478 0.009 RESID 83 (E): H 8.436 8.436 8.341 0.095 RESID 84 (E): N 118.916 118.916 119.021 -0.105 RESID 84 (E): HA 4.228 4.228 4.337 -0.109 RESID 84 (E): C 178.869 178.869 179.311 -0.442 RESID 84 (E): CA 59.003 59.003 58.354 0.649 RESID 84 (E): CB 29.997 29.997 30.640 -0.643 RESID 84 (E): H 8.132 8.132 8.108 0.024 RESID 85 (L): N 121.056 121.056 120.421 0.635 RESID 85 (L): HA 4.325 4.325 4.236 0.089 RESID 85 (L): C 178.906 178.906 178.866 0.040 RESID 85 (L): CA 57.921 57.921 58.043 -0.122 RESID 85 (L): CB 41.983 41.983 41.706 0.277 RESID 85 (L): H 8.027 8.027 8.905 -0.878 RESID 86 (I): N 121.050 121.050 119.257 1.793 RESID 86 (I): HA 3.825 3.825 3.806 0.019 RESID 86 (I): C 178.159 178.159 177.472 0.687 RESID 86 (I): CA 64.848 64.848 64.272 0.576 RESID 86 (I): CB 38.148 38.148 37.921 0.227 RESID 86 (I): H 8.230 8.230 7.706 0.524 RESID 87 (E): N 118.341 118.341 119.418 -1.077 RESID 87 (E): HA 4.012 4.012 4.089 -0.077 RESID 87 (E): C 179.183 179.183 178.612 0.571 RESID 87 (E): CA 59.078 59.078 59.227 -0.149 RESID 87 (E): CB 29.369 29.369 29.521 -0.152 RESID 87 (E): H 7.718 7.718 8.241 -0.523 RESID 88 (A): N 121.292 121.292 122.300 -1.008 RESID 88 (A): HA 3.880 3.880 4.101 -0.221 RESID 88 (A): C 178.594 178.594 179.410 -0.816 RESID 88 (A): CA 55.200 55.200 54.719 0.481 RESID 88 (A): CB 17.291 17.291 18.377 -1.085 RESID 88 (A): H 8.038 8.038 7.564 0.474 RESID 89 (F): N 118.869 118.869 119.017 -0.148 RESID 89 (F): HA 2.974 2.974 4.185 -1.211 RESID 89 (F): C 176.920 176.920 177.077 -0.157 RESID 89 (F): CA 62.274 62.274 61.266 1.008 RESID 89 (F): CB 39.238 39.238 39.310 -0.073 RESID 89 (F): H 8.442 8.442 7.781 0.661 RESID 90 (K): N 114.673 114.673 118.338 -3.665 RESID 90 (K): HA 3.826 3.826 4.014 -0.188 RESID 90 (K): C 178.143 178.143 178.388 -0.245 RESID 90 (K): CA 58.993 58.993 59.064 -0.071 RESID 90 (K): CB 32.835 32.835 32.194 0.641 RESID 90 (K): H 7.651 7.651 7.515 0.136 RESID 91 (V): N 118.655 118.655 118.784 -0.129 RESID 91 (V): HA 3.289 3.289 3.748 -0.459 RESID 91 (V): C 176.506 176.506 176.985 -0.479 RESID 91 (V): CA 65.581 65.581 64.592 0.989 RESID 91 (V): CB 30.954 30.954 31.505 -0.551 RESID 91 (V): H 7.289 7.289 7.368 -0.079 RESID 92 (F): N 115.100 115.100 118.937 -3.837 RESID 92 (F): HA 4.131 4.131 4.162 -0.031 RESID 92 (F): C 175.735 175.735 176.861 -1.126 RESID 92 (F): CA 60.560 60.560 61.122 -0.562 RESID 92 (F): CB 40.660 40.660 39.028 1.632 RESID 92 (F): H 6.788 6.788 7.521 -0.733 RESID 93 (D): N 115.789 115.789 118.499 -2.710 RESID 93 (D): HA 4.508 4.508 4.682 -0.174 RESID 93 (D): C 177.583 177.583 177.366 0.217 RESID 93 (D): CA 51.872 51.872 54.648 -2.776 RESID 93 (D): CB 38.448 38.448 39.995 -1.547 RESID 93 (D): H 7.720 7.720 7.762 -0.042 RESID 94 (R): N 124.129 124.129 122.391 1.738 RESID 94 (R): HA 3.817 3.817 4.041 -0.224 RESID 94 (R): C 178.022 178.022 176.869 1.153 RESID 94 (R): CA 59.454 59.454 58.695 0.759 RESID 94 (R): CB 30.867 30.867 30.218 0.649 RESID 94 (R): H 7.511 7.511 7.845 -0.334 RESID 95 (D): N 113.762 113.762 115.599 -1.837 RESID 95 (D): HA 4.531 4.531 4.491 0.040 RESID 95 (D): C 177.952 177.952 177.247 0.705 RESID 95 (D): CA 53.019 53.019 53.930 -0.911 RESID 95 (D): CB 39.675 39.675 40.049 -0.374 RESID 95 (D): H 8.278 8.278 7.873 0.405 RESID 96 (G): N 108.646 108.646 108.220 0.426 RESID 96 (G): C 175.040 175.040 174.742 0.298 RESID 96 (G): CA 47.097 47.097 45.118 1.979 RESID 96 (G): H 7.745 7.745 7.881 -0.136 RESID 97 (N): N 119.389 119.389 118.648 0.741 RESID 97 (N): HA 4.611 4.611 4.633 -0.022 RESID 97 (N): C 176.101 176.101 176.565 -0.464 RESID 97 (N): CA 52.563 52.563 53.650 -1.087 RESID 97 (N): CB 37.775 37.775 38.963 -1.188 RESID 97 (N): H 8.202 8.202 8.136 0.066 RESID 98 (G): N 113.536 113.536 106.074 7.462 RESID 98 (G): C 172.995 172.995 172.918 0.077 RESID 98 (G): CA 45.281 45.281 45.366 -0.085 RESID 98 (G): H 10.849 10.849 8.634 2.215 RESID 99 (L): N 119.091 119.091 119.877 -0.786 RESID 99 (L): HA 4.885 4.885 4.905 -0.020 RESID 99 (L): C 175.779 175.779 175.912 -0.133 RESID 99 (L): CA 52.679 52.679 53.132 -0.453 RESID 99 (L): CB 46.301 46.301 44.372 1.929 RESID 99 (L): H 7.491 7.491 7.328 0.163 RESID 100 (I): N 128.255 128.255 124.620 3.635 RESID 100 (I): HA 4.708 4.708 4.562 0.146 RESID 100 (I): C 175.828 175.828 176.437 -0.609 RESID 100 (I): CA 61.451 61.451 61.404 0.047 RESID 100 (I): CB 38.773 38.773 37.653 1.120 RESID 100 (I): H 9.961 9.961 8.326 1.635 RESID 101 (S): N 124.506 124.506 123.078 1.428 RESID 101 (S): HA 4.783 4.783 4.901 -0.118 RESID 101 (S): C 174.834 174.834 175.411 -0.577 RESID 101 (S): CA 55.506 55.506 56.177 -0.671 RESID 101 (S): CB 67.093 67.093 65.974 1.119 RESID 101 (S): H 9.270 9.270 8.247 1.023 RESID 102 (A): N 123.242 123.242 122.784 0.458 RESID 102 (A): HA 3.872 3.872 3.969 -0.097 RESID 102 (A): C 179.294 179.294 178.873 0.421 RESID 102 (A): CA 55.722 55.722 55.190 0.532 RESID 102 (A): CB 17.942 17.942 18.199 -0.257 RESID 102 (A): H 9.219 9.219 8.906 0.313 RESID 103 (A): N 118.440 118.440 120.284 -1.844 RESID 103 (A): HA 4.065 4.065 4.019 0.046 RESID 103 (A): C 181.791 181.791 179.604 2.187 RESID 103 (A): CA 55.100 55.100 54.492 0.607 RESID 103 (A): CB 18.303 18.303 18.336 -0.033 RESID 103 (A): H 8.206 8.206 8.071 0.135 RESID 104 (E): N 120.314 120.314 119.378 0.936 RESID 104 (E): HA 4.022 4.022 3.849 0.173 RESID 104 (E): C 178.034 178.034 178.621 -0.587 RESID 104 (E): CA 59.680 59.680 59.005 0.675 RESID 104 (E): CB 28.956 28.956 29.485 -0.529 RESID 104 (E): H 7.905 7.905 7.500 0.405 RESID 105 (L): N 119.500 119.500 119.601 -0.101 RESID 105 (L): HA 4.109 4.109 3.886 0.223 RESID 105 (L): C 178.607 178.607 178.318 0.289 RESID 105 (L): CA 58.633 58.633 57.575 1.058 RESID 105 (L): CB 42.242 42.242 41.772 0.471 RESID 105 (L): H 8.586 8.586 7.641 0.945 RESID 106 (R): N 116.602 116.602 118.922 -2.320 RESID 106 (R): HA 3.831 3.831 3.905 -0.074 RESID 106 (R): C 178.932 178.932 177.952 0.980 RESID 106 (R): CA 60.018 60.018 59.063 0.955 RESID 106 (R): CB 30.671 30.671 29.770 0.901 RESID 106 (R): H 8.690 8.690 7.552 1.138 RESID 107 (H): N 119.516 119.516 114.366 5.150 RESID 107 (H): HA 4.199 4.199 4.625 -0.426 RESID 107 (H): C 177.974 177.974 177.648 0.326 RESID 107 (H): CA 60.144 60.144 58.239 1.905 RESID 107 (H): CB 31.385 31.385 29.991 1.394 RESID 107 (H): H 7.992 7.992 7.672 0.320 RESID 108 (V): N 119.415 119.415 121.689 -2.274 RESID 108 (V): HA 3.565 3.565 3.830 -0.265 RESID 108 (V): C 178.357 178.357 177.861 0.496 RESID 108 (V): CA 66.815 66.815 66.627 0.188 RESID 108 (V): CB 31.998 31.998 31.780 0.218 RESID 108 (V): H 8.770 8.770 7.271 1.499 RESID 109 (M): N 115.732 115.732 117.852 -2.120 RESID 109 (M): HA 4.244 4.244 4.361 -0.117 RESID 109 (M): C 178.815 178.815 178.295 0.520 RESID 109 (M): CA 58.435 58.435 57.606 0.829 RESID 109 (M): CB 30.722 30.722 31.900 -1.178 RESID 109 (M): H 8.498 8.498 8.420 0.078 RESID 110 (T): N 114.958 114.958 115.052 -0.094 RESID 110 (T): HA 3.995 3.995 4.315 -0.320 RESID 110 (T): C 178.024 178.024 176.737 1.287 RESID 110 (T): CA 66.750 66.750 65.579 1.171 RESID 110 (T): CB 68.435 68.435 68.467 -0.032 RESID 110 (T): H 7.869 7.869 7.604 0.265 RESID 111 (N): N 122.242 122.242 118.739 3.503 RESID 111 (N): HA 4.443 4.443 4.595 -0.152 RESID 111 (N): C 176.395 176.395 176.790 -0.395 RESID 111 (N): CA 55.992 55.992 55.650 0.342 RESID 111 (N): CB 38.394 38.394 38.812 -0.418 RESID 111 (N): H 7.798 7.798 8.083 -0.285 RESID 112 (L): N 118.707 118.707 118.296 0.411 RESID 112 (L): HA 4.410 4.410 4.223 0.187 RESID 112 (L): C 176.732 176.732 177.534 -0.802 RESID 112 (L): CA 54.760 54.760 55.926 -1.167 RESID 112 (L): CB 41.340 41.340 42.477 -1.137 RESID 112 (L): H 7.906 7.906 7.719 0.187 RESID 113 (G): N 105.912 105.912 105.166 0.746 RESID 113 (G): C 174.243 174.243 173.635 0.608 RESID 113 (G): CA 45.913 45.913 44.568 1.345 RESID 113 (G): H 7.646 7.646 7.255 0.391 RESID 114 (E): N 120.382 120.382 118.824 1.558 RESID 114 (E): HA 4.449 4.449 4.405 0.044 RESID 114 (E): C 174.862 174.862 174.978 -0.116 RESID 114 (E): CA 54.226 54.226 55.294 -1.068 RESID 114 (E): CB 30.091 30.091 33.219 -3.128 RESID 114 (E): H 8.092 8.092 8.113 -0.021 RESID 115 (K): N 124.202 124.202 123.730 0.472 RESID 115 (K): HA 4.340 4.340 4.413 -0.073 RESID 115 (K): C 175.509 175.509 176.266 -0.757 RESID 115 (K): CA 55.801 55.801 55.993 -0.192 RESID 115 (K): CB 31.785 31.785 32.928 -1.143 RESID 115 (K): H 8.540 8.540 8.476 0.064 RESID 116 (L): N 125.733 125.733 125.233 0.500 RESID 116 (L): HA 4.819 4.819 4.871 -0.052 RESID 116 (L): C 177.972 177.972 175.993 1.979 RESID 116 (L): CA 53.787 53.787 53.464 0.323 RESID 116 (L): CB 44.938 44.938 46.771 -1.833 RESID 116 (L): H 8.127 8.127 8.340 -0.213 RESID 117 (T): N 114.717 114.717 116.083 -1.366 RESID 117 (T): HA 4.460 4.460 4.576 -0.116 RESID 117 (T): C 175.475 175.475 175.193 0.282 RESID 117 (T): CA 60.638 60.638 60.881 -0.243 RESID 117 (T): CB 70.812 70.812 70.340 0.472 RESID 117 (T): H 9.298 9.298 8.111 1.187 RESID 118 (D): N 120.800 120.800 121.663 -0.863 RESID 118 (D): HA 4.238 4.238 4.225 0.013 RESID 118 (D): C 178.667 178.667 177.650 1.017 RESID 118 (D): CA 58.058 58.058 57.569 0.488 RESID 118 (D): CB 39.564 39.564 40.212 -0.648 RESID 118 (D): H 8.872 8.872 8.780 0.092 RESID 119 (D): N 118.011 118.011 120.240 -2.229 RESID 119 (D): HA 4.418 4.418 4.513 -0.095 RESID 119 (D): C 178.662 178.662 178.757 -0.095 RESID 119 (D): CA 57.108 57.108 56.764 0.344 RESID 119 (D): CB 40.316 40.316 40.374 -0.058 RESID 119 (D): H 8.311 8.311 8.570 -0.259 RESID 120 (E): N 120.926 120.926 120.624 0.302 RESID 120 (E): HA 3.996 3.996 4.102 -0.106 RESID 120 (E): C 179.894 179.894 178.924 0.970 RESID 120 (E): CA 59.272 59.272 59.349 -0.077 RESID 120 (E): CB 30.355 30.355 29.653 0.702 RESID 120 (E): H 7.711 7.711 8.306 -0.595 RESID 121 (V): N 120.807 120.807 119.104 1.703 RESID 121 (V): HA 3.597 3.597 3.641 -0.044 RESID 121 (V): C 177.225 177.225 177.739 -0.514 RESID 121 (V): CA 66.936 66.936 66.778 0.158 RESID 121 (V): CB 31.327 31.327 31.761 -0.434 RESID 121 (V): H 8.093 8.093 7.976 0.117 RESID 122 (D): N 119.435 119.435 119.643 -0.208 RESID 122 (D): HA 4.326 4.326 4.232 0.094 RESID 122 (D): C 179.112 179.112 178.508 0.604 RESID 122 (D): CA 57.613 57.613 58.089 -0.476 RESID 122 (D): CB 40.525 40.525 40.526 -0.001 RESID 122 (D): H 7.992 7.992 7.691 0.301 RESID 123 (E): N 119.496 119.496 118.858 0.638 RESID 123 (E): HA 4.000 4.000 4.112 -0.112 RESID 123 (E): C 177.979 177.979 178.906 -0.927 RESID 123 (E): CA 59.242 59.242 59.150 0.092 RESID 123 (E): CB 29.471 29.471 29.566 -0.095 RESID 123 (E): H 7.959 7.959 7.820 0.139 RESID 124 (M): N 119.608 119.608 118.668 0.940 RESID 124 (M): HA 4.012 4.012 4.212 -0.200 RESID 124 (M): C 178.784 178.784 178.566 0.218 RESID 124 (M): CA 59.374 59.374 59.106 0.268 RESID 124 (M): CB 33.196 33.196 32.947 0.249 RESID 124 (M): H 7.801 7.801 7.499 0.302 RESID 125 (I): N 117.471 117.471 119.937 -2.466 RESID 125 (I): HA 3.492 3.492 3.698 -0.206 RESID 125 (I): C 177.146 177.146 178.169 -1.023 RESID 125 (I): CA 64.399 64.399 64.865 -0.466 RESID 125 (I): CB 36.555 36.555 37.619 -1.064 RESID 125 (I): H 7.928 7.928 7.783 0.145 RESID 126 (R): N 118.017 118.017 118.961 -0.944 RESID 126 (R): HA 3.998 3.998 4.018 -0.020 RESID 126 (R): C 179.310 179.310 178.961 0.349 RESID 126 (R): CA 59.669 59.669 59.432 0.237 RESID 126 (R): CB 30.240 30.240 30.029 0.211 RESID 126 (R): H 8.244 8.244 8.150 0.094 RESID 127 (E): N 115.902 115.902 117.870 -1.968 RESID 127 (E): HA 3.995 3.995 4.135 -0.140 RESID 127 (E): C 177.219 177.219 176.781 0.438 RESID 127 (E): CA 58.582 58.582 58.469 0.113 RESID 127 (E): CB 29.841 29.841 29.861 -0.020 RESID 127 (E): H 7.891 7.891 7.635 0.256 RESID 128 (A): N 118.763 118.763 119.568 -0.805 RESID 128 (A): HA 4.450 4.450 4.435 0.015 RESID 128 (A): C 177.888 177.888 175.979 1.909 RESID 128 (A): CA 51.921 51.921 51.163 0.758 RESID 128 (A): CB 21.491 21.491 19.299 2.192 RESID 128 (A): H 7.298 7.298 7.152 0.146 RESID 129 (D): N 117.823 117.823 120.281 -2.458 RESID 129 (D): HA 4.455 4.455 5.091 -0.636 RESID 129 (D): C 175.969 175.969 176.410 -0.441 RESID 129 (D): CA 54.259 54.259 53.257 1.002 RESID 129 (D): CB 40.432 40.432 40.938 -0.506 RESID 129 (D): H 7.997 7.997 7.538 0.459 RESID 130 (I): N 127.724 127.724 124.371 3.353 RESID 130 (I): HA 3.976 3.976 3.911 0.065 RESID 130 (I): C 177.720 177.720 177.516 0.204 RESID 130 (I): CA 62.755 62.755 63.397 -0.642 RESID 130 (I): CB 38.248 38.248 38.312 -0.064 RESID 130 (I): H 8.408 8.408 8.960 -0.552 RESID 131 (D): N 116.998 116.998 119.763 -2.765 RESID 131 (D): HA 4.542 4.542 4.636 -0.094 RESID 131 (D): C 178.247 178.247 177.469 0.778 RESID 131 (D): CA 53.739 53.739 54.886 -1.147 RESID 131 (D): CB 39.838 39.838 40.961 -1.123 RESID 131 (D): H 8.224 8.224 7.996 0.228 RESID 132 (G): N 108.645 108.645 109.052 -0.407 RESID 132 (G): C 175.298 175.298 174.839 0.459 RESID 132 (G): CA 47.360 47.360 45.861 1.499 RESID 132 (G): H 7.585 7.585 8.123 -0.538 RESID 133 (D): N 120.990 120.990 119.215 1.775 RESID 133 (D): HA 4.613 4.613 4.669 -0.056 RESID 133 (D): C 179.110 179.110 177.207 1.903 RESID 133 (D): CA 53.569 53.569 53.498 0.071 RESID 133 (D): CB 40.360 40.360 41.688 -1.328 RESID 133 (D): H 8.371 8.371 8.140 0.231 RESID 134 (G): N 115.313 115.313 109.972 5.341 RESID 134 (G): C 172.177 172.177 172.484 -0.307 RESID 134 (G): CA 46.050 46.050 44.874 1.176 RESID 134 (G): H 10.474 10.474 8.076 2.398 RESID 135 (H): N 116.095 116.095 117.407 -1.312 RESID 135 (H): HA 5.049 5.049 5.263 -0.214 RESID 135 (H): C 174.742 174.742 173.433 1.309 RESID 135 (H): CA 54.109 54.109 54.895 -0.786 RESID 135 (H): CB 34.766 34.766 34.128 0.638 RESID 135 (H): H 8.299 8.299 7.814 0.485 RESID 136 (I): N 124.511 124.511 120.847 3.664 RESID 136 (I): HA 5.168 5.168 4.512 0.656 RESID 136 (I): C 175.993 175.993 174.860 1.133 RESID 136 (I): CA 59.892 59.892 60.357 -0.465 RESID 136 (I): CB 39.390 39.390 39.227 0.163 RESID 136 (I): H 9.286 9.286 8.401 0.885 RESID 137 (N): N 129.252 129.252 124.960 4.292 RESID 137 (N): HA 5.436 5.436 5.573 -0.137 RESID 137 (N): C 175.376 175.376 175.951 -0.575 RESID 137 (N): CA 51.057 51.057 50.767 0.290 RESID 137 (N): CB 37.942 37.942 41.703 -3.761 RESID 137 (N): H 9.478 9.478 9.175 0.303 RESID 138 (Y): N 119.148 119.148 122.125 -2.977 RESID 138 (Y): HA 3.507 3.507 3.650 -0.143 RESID 138 (Y): C 176.123 176.123 177.691 -1.568 RESID 138 (Y): CA 62.760 62.760 61.668 1.092 RESID 138 (Y): CB 37.477 37.477 38.086 -0.609 RESID 138 (Y): H 8.673 8.673 8.877 -0.204 RESID 139 (E): N 118.718 118.718 117.176 1.542 RESID 139 (E): HA 3.662 3.662 3.992 -0.330 RESID 139 (E): C 180.434 180.434 178.757 1.677 RESID 139 (E): CA 60.112 60.112 60.149 -0.037 RESID 139 (E): CB 29.048 29.048 29.267 -0.219 RESID 139 (E): H 8.079 8.079 8.499 -0.420 RESID 140 (E): N 119.561 119.561 119.779 -0.218 RESID 140 (E): HA 3.994 3.994 4.168 -0.174 RESID 140 (E): C 179.295 179.295 178.727 0.568 RESID 140 (E): CA 58.304 58.304 58.639 -0.335 RESID 140 (E): CB 29.903 29.903 29.646 0.257 RESID 140 (E): H 8.814 8.814 7.844 0.970 RESID 141 (F): N 124.341 124.341 121.496 2.845 RESID 141 (F): HA 3.968 3.968 4.178 -0.210 RESID 141 (F): C 176.525 176.525 177.140 -0.615 RESID 141 (F): CA 61.505 61.505 61.398 0.107 RESID 141 (F): CB 39.916 39.916 39.393 0.523 RESID 141 (F): H 8.944 8.944 8.799 0.145 RESID 142 (V): N 119.442 119.442 116.624 2.818 RESID 142 (V): HA 3.096 3.096 3.488 -0.392 RESID 142 (V): C 177.697 177.697 177.489 0.208 RESID 142 (V): CA 67.281 67.281 65.639 1.642 RESID 142 (V): CB 31.595 31.595 30.806 0.789 RESID 142 (V): H 8.525 8.525 7.572 0.953 RESID 143 (R): N 116.201 116.201 119.017 -2.816 RESID 143 (R): HA 3.910 3.910 3.934 -0.024 RESID 143 (R): C 178.643 178.643 177.855 0.788 RESID 143 (R): CA 58.981 58.981 59.146 -0.165 RESID 143 (R): CB 29.859 29.859 29.648 0.211 RESID 143 (R): H 7.318 7.318 7.276 0.042 RESID 144 (M): N 117.446 117.446 118.342 -0.896 RESID 144 (M): HA 4.108 4.108 4.021 0.087 RESID 144 (M): C 177.259 177.259 178.048 -0.789 RESID 144 (M): CA 57.831 57.831 59.107 -1.276 RESID 144 (M): CB 33.121 33.121 32.521 0.600 RESID 144 (M): H 7.563 7.563 7.555 0.008 RESID 145 (M): N 116.143 116.143 118.647 -2.504 RESID 145 (M): HA 4.265 4.265 4.095 0.170 RESID 145 (M): C 177.751 177.751 177.522 0.229 RESID 145 (M): CA 55.510 55.510 58.582 -3.072 RESID 145 (M): CB 31.898 31.898 32.959 -1.061 RESID 145 (M): H 7.684 7.684 7.396 0.288 RESID 146 (V): N 114.592 114.592 113.632 0.960 RESID 146 (V): HA 4.257 4.257 4.414 -0.157 RESID 146 (V): C 176.320 176.320 175.102 1.218 RESID 146 (V): CA 61.800 61.800 60.018 1.782 RESID 146 (V): CB 32.293 32.293 30.493 1.800 RESID 146 (V): H 7.771 7.771 7.666 0.105 RESID 147 (S): N 118.964 118.964 116.697 2.267 RESID 147 (S): HA 4.386 4.386 4.390 -0.004 RESID 147 (S): C 173.437 173.437 173.889 -0.452 RESID 147 (S): CA 58.924 58.924 58.622 0.302 RESID 147 (S): CB 63.615 63.615 64.294 -0.679 RESID 147 (S): H 7.725 7.725 7.360 0.365 N HA C CA CB H RESID 78 (E): 0.223 -0.285 -1.200 -0.203 -0.716 0.005 RESID 79 (Q): 0.388 0.271 -1.980 -2.461 1.159 -0.098 RESID 80 (D): 3.388 -0.001 -1.197 -1.175 0.957 -0.112 RESID 81 (S): 1.030 -0.021 -0.030 0.038 0.727 0.171 RESID 82 (E): 1.702 0.178 -0.399 -0.418 0.742 0.794 RESID 83 (E): 0.355 -0.142 0.113 0.925 0.009 0.095 RESID 84 (E): -0.105 -0.109 -0.442 0.649 -0.643 0.024 RESID 85 (L): 0.635 0.089 0.040 -0.122 0.277 -0.878 RESID 86 (I): 1.793 0.019 0.687 0.576 0.227 0.524 RESID 87 (E): -1.077 -0.077 0.571 -0.149 -0.152 -0.523 RESID 88 (A): -1.008 -0.221 -0.816 0.481 -1.085 0.474 RESID 89 (F): -0.148 -1.211 -0.157 1.008 -0.073 0.661 RESID 90 (K): -3.665 -0.188 -0.245 -0.071 0.641 0.136 RESID 91 (V): -0.129 -0.459 -0.479 0.989 -0.551 -0.079 RESID 92 (F): -3.837 -0.031 -1.126 -0.562 1.632 -0.733 RESID 93 (D): -2.710 -0.174 0.217 -2.776 -1.547 -0.042 RESID 94 (R): 1.738 -0.224 1.153 0.759 0.649 -0.334 RESID 95 (D): -1.837 0.040 0.705 -0.911 -0.374 0.405 RESID 96 (G): 0.426 ----- 0.298 1.979 ----- -0.136 RESID 97 (N): 0.741 -0.022 -0.464 -1.087 -1.188 0.066 RESID 98 (G): 7.462 ----- 0.077 -0.085 ----- 2.215 RESID 99 (L): -0.786 -0.020 -0.133 -0.453 1.929 0.163 RESID 100 (I): 3.635 0.146 -0.609 0.047 1.120 1.635 RESID 101 (S): 1.428 -0.118 -0.577 -0.671 1.119 1.023 RESID 102 (A): 0.458 -0.097 0.421 0.532 -0.257 0.313 RESID 103 (A): -1.844 0.046 2.187 0.607 -0.033 0.135 RESID 104 (E): 0.936 0.173 -0.587 0.675 -0.529 0.405 RESID 105 (L): -0.101 0.223 0.289 1.058 0.471 0.945 RESID 106 (R): -2.320 -0.074 0.980 0.955 0.901 1.138 RESID 107 (H): 5.150 -0.426 0.326 1.905 1.394 0.320 RESID 108 (V): -2.274 -0.265 0.496 0.188 0.218 1.499 RESID 109 (M): -2.120 -0.117 0.520 0.829 -1.178 0.078 RESID 110 (T): -0.094 -0.320 1.287 1.171 -0.032 0.265 RESID 111 (N): 3.503 -0.152 -0.395 0.342 -0.418 -0.285 RESID 112 (L): 0.411 0.187 -0.802 -1.167 -1.137 0.187 RESID 113 (G): 0.746 ----- 0.608 1.345 ----- 0.391 RESID 114 (E): 1.558 0.044 -0.116 -1.068 -3.128 -0.021 RESID 115 (K): 0.472 -0.073 -0.757 -0.192 -1.143 0.064 RESID 116 (L): 0.500 -0.052 1.979 0.323 -1.833 -0.213 RESID 117 (T): -1.366 -0.116 0.282 -0.243 0.472 1.187 RESID 118 (D): -0.863 0.013 1.017 0.488 -0.648 0.092 RESID 119 (D): -2.229 -0.095 -0.095 0.344 -0.058 -0.259 RESID 120 (E): 0.302 -0.106 0.970 -0.077 0.702 -0.595 RESID 121 (V): 1.703 -0.044 -0.514 0.158 -0.434 0.117 RESID 122 (D): -0.208 0.094 0.604 -0.476 -0.001 0.301 RESID 123 (E): 0.638 -0.112 -0.927 0.092 -0.095 0.139 RESID 124 (M): 0.940 -0.200 0.218 0.268 0.249 0.302 RESID 125 (I): -2.466 -0.206 -1.023 -0.466 -1.064 0.145 RESID 126 (R): -0.944 -0.020 0.349 0.237 0.211 0.094 RESID 127 (E): -1.968 -0.140 0.438 0.113 -0.020 0.256 RESID 128 (A): -0.805 0.015 1.909 0.758 2.192 0.146 RESID 129 (D): -2.458 -0.636 -0.441 1.002 -0.506 0.459 RESID 130 (I): 3.353 0.065 0.204 -0.642 -0.064 -0.552 RESID 131 (D): -2.765 -0.094 0.778 -1.147 -1.123 0.228 RESID 132 (G): -0.407 ----- 0.459 1.499 ----- -0.538 RESID 133 (D): 1.775 -0.056 1.903 0.071 -1.328 0.231 RESID 134 (G): 5.341 ----- -0.307 1.176 ----- 2.398 RESID 135 (H): -1.312 -0.214 1.309 -0.786 0.638 0.485 RESID 136 (I): 3.664 0.656 1.133 -0.465 0.163 0.885 RESID 137 (N): 4.292 -0.137 -0.575 0.290 -3.761 0.303 RESID 138 (Y): -2.977 -0.143 -1.568 1.092 -0.609 -0.204 RESID 139 (E): 1.542 -0.330 1.677 -0.037 -0.219 -0.420 RESID 140 (E): -0.218 -0.174 0.568 -0.335 0.257 0.970 RESID 141 (F): 2.845 -0.210 -0.615 0.107 0.523 0.145 RESID 142 (V): 2.818 -0.392 0.208 1.642 0.789 0.953 RESID 143 (R): -2.816 -0.024 0.788 -0.165 0.211 0.042 RESID 144 (M): -0.896 0.087 -0.789 -1.276 0.600 0.008 RESID 145 (M): -2.504 0.170 0.229 -3.072 -1.061 0.288 RESID 146 (V): 0.960 -0.157 1.218 1.782 1.800 0.105 RESID 147 (S): 2.267 -0.004 -0.452 0.302 -0.679 0.365 DATA CS_STAT_INFO N RMS: 2.267 ppm Count: 70 Average Difference: -0.284 +/- 2.266 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 76 Average Difference: 0.047 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.874 ppm Count: 71 Average Difference: -0.148 +/- 0.868 ppm DATA CS_STAT_INFO CA RMS: 0.976 ppm Count: 71 Average Difference: -0.078 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 1.049 ppm Count: 66 Average Difference: 0.082 +/- 1.054 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 70 Average Difference: -0.268 +/- 0.597 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 77 (K): HA 4.355 4.355 4.409 -0.054 RESID 77 (K): C 176.202 176.202 176.438 -0.236 RESID 77 (K): CA 56.379 56.379 56.040 0.339 RESID 77 (K): CB 32.944 32.944 33.498 -0.554 RESID 78 (E): N 123.146 123.146 120.034 3.112 RESID 78 (E): HA 4.234 4.234 4.382 -0.148 RESID 78 (E): C 176.521 176.521 176.965 -0.444 RESID 78 (E): CA 57.084 57.084 57.913 -0.830 RESID 78 (E): CB 29.974 29.974 30.702 -0.728 RESID 78 (E): H 8.747 8.747 8.779 -0.032 RESID 79 (Q): N 120.488 120.488 118.081 2.407 RESID 79 (Q): HA 4.336 4.336 4.261 0.075 RESID 79 (Q): C 175.676 175.676 177.350 -1.674 RESID 79 (Q): CA 56.033 56.033 57.976 -1.943 RESID 79 (Q): CB 29.556 29.556 28.737 0.819 RESID 79 (Q): H 8.432 8.432 8.110 0.322 RESID 80 (D): N 121.743 121.743 119.003 2.740 RESID 80 (D): HA 4.654 4.654 4.598 0.056 RESID 80 (D): C 176.282 176.282 177.156 -0.874 RESID 80 (D): CA 54.536 54.536 55.300 -0.764 RESID 80 (D): CB 41.280 41.280 40.423 0.856 RESID 80 (D): H 8.406 8.406 8.663 -0.257 RESID 81 (S): N 116.240 116.240 113.028 3.212 RESID 81 (S): HA 4.501 4.501 4.422 0.079 RESID 81 (S): C 175.181 175.181 175.563 -0.382 RESID 81 (S): CA 58.553 58.553 59.139 -0.586 RESID 81 (S): CB 64.017 64.017 62.231 1.786 RESID 81 (S): H 8.381 8.381 8.372 0.009 RESID 82 (E): N 123.005 123.005 123.278 -0.273 RESID 82 (E): HA 4.224 4.224 4.000 0.224 RESID 82 (E): C 177.429 177.429 178.530 -1.101 RESID 82 (E): CA 58.624 58.624 59.829 -1.205 RESID 82 (E): CB 29.652 29.652 29.190 0.462 RESID 82 (E): H 8.635 8.635 7.850 0.785 RESID 83 (E): N 118.813 118.813 117.680 1.133 RESID 83 (E): HA 4.065 4.065 4.192 -0.127 RESID 83 (E): C 178.511 178.511 177.965 0.546 RESID 83 (E): CA 59.436 59.436 58.745 0.691 RESID 83 (E): CB 29.487 29.487 29.712 -0.225 RESID 83 (E): H 8.436 8.436 8.361 0.075 RESID 84 (E): N 118.916 118.916 119.215 -0.299 RESID 84 (E): HA 4.228 4.228 4.315 -0.087 RESID 84 (E): C 178.869 178.869 179.417 -0.548 RESID 84 (E): CA 59.003 59.003 58.396 0.607 RESID 84 (E): CB 29.997 29.997 30.415 -0.418 RESID 84 (E): H 8.132 8.132 8.061 0.071 RESID 85 (L): N 121.056 121.056 120.384 0.672 RESID 85 (L): HA 4.325 4.325 4.130 0.195 RESID 85 (L): C 178.906 178.906 178.661 0.245 RESID 85 (L): CA 57.921 57.921 57.939 -0.018 RESID 85 (L): CB 41.983 41.983 41.687 0.296 RESID 85 (L): H 8.027 8.027 8.845 -0.818 RESID 86 (I): N 121.050 121.050 118.958 2.092 RESID 86 (I): HA 3.825 3.825 3.822 0.003 RESID 86 (I): C 178.159 178.159 177.450 0.709 RESID 86 (I): CA 64.848 64.848 64.309 0.539 RESID 86 (I): CB 38.148 38.148 37.929 0.219 RESID 86 (I): H 8.230 8.230 7.677 0.553 RESID 87 (E): N 118.341 118.341 119.680 -1.339 RESID 87 (E): HA 4.012 4.012 4.087 -0.075 RESID 87 (E): C 179.183 179.183 178.352 0.831 RESID 87 (E): CA 59.078 59.078 59.451 -0.373 RESID 87 (E): CB 29.369 29.369 29.482 -0.113 RESID 87 (E): H 7.718 7.718 8.084 -0.366 RESID 88 (A): N 121.292 121.292 121.929 -0.637 RESID 88 (A): HA 3.880 3.880 4.228 -0.348 RESID 88 (A): C 178.594 178.594 179.369 -0.775 RESID 88 (A): CA 55.200 55.200 54.575 0.625 RESID 88 (A): CB 17.291 17.291 18.063 -0.772 RESID 88 (A): H 8.038 8.038 7.393 0.645 RESID 89 (F): N 118.869 118.869 118.171 0.698 RESID 89 (F): HA 2.974 2.974 3.858 -0.884 RESID 89 (F): C 176.920 176.920 176.987 -0.067 RESID 89 (F): CA 62.274 62.274 61.153 1.121 RESID 89 (F): CB 39.238 39.238 39.358 -0.120 RESID 89 (F): H 8.442 8.442 7.475 0.967 RESID 90 (K): N 114.673 114.673 118.358 -3.685 RESID 90 (K): HA 3.826 3.826 4.089 -0.263 RESID 90 (K): C 178.143 178.143 178.021 0.122 RESID 90 (K): CA 58.993 58.993 59.196 -0.203 RESID 90 (K): CB 32.835 32.835 32.718 0.117 RESID 90 (K): H 7.651 7.651 7.346 0.305 RESID 91 (V): N 118.655 118.655 118.372 0.283 RESID 91 (V): HA 3.289 3.289 3.863 -0.574 RESID 91 (V): C 176.506 176.506 177.262 -0.756 RESID 91 (V): CA 65.581 65.581 63.587 1.994 RESID 91 (V): CB 30.954 30.954 31.530 -0.576 RESID 91 (V): H 7.289 7.289 7.750 -0.461 RESID 92 (F): N 115.100 115.100 117.408 -2.308 RESID 92 (F): HA 4.131 4.131 4.201 -0.070 RESID 92 (F): C 175.735 175.735 176.433 -0.698 RESID 92 (F): CA 60.560 60.560 60.760 -0.200 RESID 92 (F): CB 40.660 40.660 39.345 1.315 RESID 92 (F): H 6.788 6.788 7.678 -0.890 RESID 93 (D): N 115.789 115.789 119.457 -3.668 RESID 93 (D): HA 4.508 4.508 4.815 -0.307 RESID 93 (D): C 177.583 177.583 175.576 2.007 RESID 93 (D): CA 51.872 51.872 53.794 -1.923 RESID 93 (D): CB 38.448 38.448 39.747 -1.299 RESID 93 (D): H 7.720 7.720 7.581 0.139 RESID 94 (R): N 124.129 124.129 120.099 4.030 RESID 94 (R): HA 3.817 3.817 4.115 -0.298 RESID 94 (R): C 178.022 178.022 177.227 0.795 RESID 94 (R): CA 59.454 59.454 57.950 1.504 RESID 94 (R): CB 30.867 30.867 30.359 0.508 RESID 94 (R): H 7.511 7.511 7.638 -0.127 RESID 95 (D): N 113.762 113.762 116.351 -2.589 RESID 95 (D): HA 4.531 4.531 4.468 0.063 RESID 95 (D): C 177.952 177.952 177.151 0.801 RESID 95 (D): CA 53.019 53.019 53.985 -0.966 RESID 95 (D): CB 39.675 39.675 40.037 -0.362 RESID 95 (D): H 8.278 8.278 7.956 0.322 RESID 96 (G): N 108.646 108.646 108.318 0.328 RESID 96 (G): C 175.040 175.040 174.848 0.192 RESID 96 (G): CA 47.097 47.097 45.145 1.952 RESID 96 (G): H 7.745 7.745 7.674 0.071 RESID 97 (N): N 119.389 119.389 118.877 0.512 RESID 97 (N): HA 4.611 4.611 4.665 -0.054 RESID 97 (N): C 176.101 176.101 176.632 -0.531 RESID 97 (N): CA 52.563 52.563 53.654 -1.091 RESID 97 (N): CB 37.775 37.775 39.059 -1.284 RESID 97 (N): H 8.202 8.202 8.089 0.113 RESID 98 (G): N 113.536 113.536 107.432 6.104 RESID 98 (G): C 172.995 172.995 173.746 -0.751 RESID 98 (G): CA 45.281 45.281 45.303 -0.022 RESID 98 (G): H 10.849 10.849 8.596 2.253 RESID 99 (L): N 119.091 119.091 120.360 -1.269 RESID 99 (L): HA 4.885 4.885 4.599 0.286 RESID 99 (L): C 175.779 175.779 176.194 -0.415 RESID 99 (L): CA 52.679 52.679 53.515 -0.836 RESID 99 (L): CB 46.301 46.301 45.481 0.820 RESID 99 (L): H 7.491 7.491 7.642 -0.151 RESID 100 (I): N 128.255 128.255 123.164 5.091 RESID 100 (I): HA 4.708 4.708 4.499 0.209 RESID 100 (I): C 175.828 175.828 176.784 -0.956 RESID 100 (I): CA 61.451 61.451 61.665 -0.214 RESID 100 (I): CB 38.773 38.773 36.730 2.043 RESID 100 (I): H 9.961 9.961 7.975 1.986 RESID 101 (S): N 124.506 124.506 125.186 -0.680 RESID 101 (S): HA 4.783 4.783 4.259 0.524 RESID 101 (S): C 174.834 174.834 175.411 -0.577 RESID 101 (S): CA 55.506 55.506 57.052 -1.546 RESID 101 (S): CB 67.093 67.093 64.657 2.436 RESID 101 (S): H 9.270 9.270 9.062 0.208 RESID 102 (A): N 123.242 123.242 121.433 1.809 RESID 102 (A): HA 3.872 3.872 4.128 -0.256 RESID 102 (A): C 179.294 179.294 179.203 0.091 RESID 102 (A): CA 55.722 55.722 54.772 0.950 RESID 102 (A): CB 17.942 17.942 18.265 -0.323 RESID 102 (A): H 9.219 9.219 8.510 0.709 RESID 103 (A): N 118.440 118.440 120.163 -1.723 RESID 103 (A): HA 4.065 4.065 4.198 -0.133 RESID 103 (A): C 181.791 181.791 179.823 1.968 RESID 103 (A): CA 55.100 55.100 54.540 0.560 RESID 103 (A): CB 18.303 18.303 18.588 -0.285 RESID 103 (A): H 8.206 8.206 7.940 0.266 RESID 104 (E): N 120.314 120.314 118.880 1.434 RESID 104 (E): HA 4.022 4.022 4.108 -0.086 RESID 104 (E): C 178.034 178.034 178.452 -0.418 RESID 104 (E): CA 59.680 59.680 59.207 0.473 RESID 104 (E): CB 28.956 28.956 29.630 -0.674 RESID 104 (E): H 7.905 7.905 7.529 0.376 RESID 105 (L): N 119.500 119.500 120.053 -0.553 RESID 105 (L): HA 4.109 4.109 4.150 -0.041 RESID 105 (L): C 178.607 178.607 178.662 -0.055 RESID 105 (L): CA 58.633 58.633 57.983 0.650 RESID 105 (L): CB 42.242 42.242 41.803 0.439 RESID 105 (L): H 8.586 8.586 7.809 0.777 RESID 106 (R): N 116.602 116.602 116.953 -0.351 RESID 106 (R): HA 3.831 3.831 4.110 -0.279 RESID 106 (R): C 178.932 178.932 178.434 0.498 RESID 106 (R): CA 60.018 60.018 58.634 1.384 RESID 106 (R): CB 30.671 30.671 29.252 1.419 RESID 106 (R): H 8.690 8.690 7.599 1.091 RESID 107 (H): N 119.516 119.516 120.224 -0.708 RESID 107 (H): HA 4.199 4.199 4.340 -0.141 RESID 107 (H): C 177.974 177.974 177.424 0.550 RESID 107 (H): CA 60.144 60.144 60.103 0.041 RESID 107 (H): CB 31.385 31.385 29.988 1.397 RESID 107 (H): H 7.992 7.992 7.730 0.262 RESID 108 (V): N 119.415 119.415 119.151 0.264 RESID 108 (V): HA 3.565 3.565 3.728 -0.163 RESID 108 (V): C 178.357 178.357 177.137 1.220 RESID 108 (V): CA 66.815 66.815 64.903 1.912 RESID 108 (V): CB 31.998 31.998 31.206 0.792 RESID 108 (V): H 8.770 8.770 7.838 0.932 RESID 109 (M): N 115.732 115.732 118.835 -3.103 RESID 109 (M): HA 4.244 4.244 4.218 0.026 RESID 109 (M): C 178.815 178.815 178.365 0.450 RESID 109 (M): CA 58.435 58.435 59.292 -0.857 RESID 109 (M): CB 30.722 30.722 32.277 -1.555 RESID 109 (M): H 8.498 8.498 7.562 0.936 RESID 110 (T): N 114.958 114.958 114.736 0.222 RESID 110 (T): HA 3.995 3.995 4.129 -0.134 RESID 110 (T): C 178.024 178.024 176.560 1.464 RESID 110 (T): CA 66.750 66.750 65.552 1.198 RESID 110 (T): CB 68.435 68.435 68.590 -0.155 RESID 110 (T): H 7.869 7.869 8.134 -0.265 RESID 111 (N): N 122.242 122.242 118.099 4.143 RESID 111 (N): HA 4.443 4.443 4.498 -0.055 RESID 111 (N): C 176.395 176.395 176.959 -0.564 RESID 111 (N): CA 55.992 55.992 55.351 0.641 RESID 111 (N): CB 38.394 38.394 38.678 -0.284 RESID 111 (N): H 7.798 7.798 7.533 0.265 RESID 112 (L): N 118.707 118.707 118.646 0.061 RESID 112 (L): HA 4.410 4.410 4.258 0.152 RESID 112 (L): C 176.732 176.732 177.539 -0.807 RESID 112 (L): CA 54.760 54.760 55.496 -0.736 RESID 112 (L): CB 41.340 41.340 42.401 -1.061 RESID 112 (L): H 7.906 7.906 7.633 0.273 RESID 113 (G): N 105.912 105.912 107.282 -1.370 RESID 113 (G): C 174.243 174.243 173.413 0.830 RESID 113 (G): CA 45.913 45.913 44.572 1.341 RESID 113 (G): H 7.646 7.646 7.503 0.143 RESID 114 (E): N 120.382 120.382 119.738 0.644 RESID 114 (E): HA 4.449 4.449 4.496 -0.047 RESID 114 (E): C 174.862 174.862 175.243 -0.381 RESID 114 (E): CA 54.226 54.226 55.377 -1.151 RESID 114 (E): CB 30.091 30.091 33.145 -3.054 RESID 114 (E): H 8.092 8.092 8.225 -0.133 RESID 115 (K): N 124.202 124.202 124.741 -0.539 RESID 115 (K): HA 4.340 4.340 4.441 -0.101 RESID 115 (K): C 175.509 175.509 175.204 0.305 RESID 115 (K): CA 55.801 55.801 55.796 0.005 RESID 115 (K): CB 31.785 31.785 32.531 -0.746 RESID 115 (K): H 8.540 8.540 8.460 0.080 RESID 116 (L): N 125.733 125.733 126.819 -1.086 RESID 116 (L): HA 4.819 4.819 4.648 0.171 RESID 116 (L): C 177.972 177.972 176.459 1.513 RESID 116 (L): CA 53.787 53.787 53.563 0.223 RESID 116 (L): CB 44.938 44.938 44.849 0.090 RESID 116 (L): H 8.127 8.127 8.550 -0.423 RESID 117 (T): N 114.717 114.717 117.336 -2.619 RESID 117 (T): HA 4.460 4.460 4.515 -0.055 RESID 117 (T): C 175.475 175.475 175.161 0.314 RESID 117 (T): CA 60.638 60.638 61.442 -0.804 RESID 117 (T): CB 70.812 70.812 70.505 0.307 RESID 117 (T): H 9.298 9.298 8.348 0.950 RESID 118 (D): N 120.800 120.800 119.454 1.346 RESID 118 (D): HA 4.238 4.238 4.323 -0.085 RESID 118 (D): C 178.667 178.667 177.465 1.202 RESID 118 (D): CA 58.058 58.058 56.960 1.098 RESID 118 (D): CB 39.564 39.564 40.472 -0.908 RESID 118 (D): H 8.872 8.872 8.722 0.150 RESID 119 (D): N 118.011 118.011 118.115 -0.104 RESID 119 (D): HA 4.418 4.418 4.474 -0.056 RESID 119 (D): C 178.662 178.662 178.324 0.338 RESID 119 (D): CA 57.108 57.108 56.130 0.978 RESID 119 (D): CB 40.316 40.316 40.016 0.300 RESID 119 (D): H 8.311 8.311 8.398 -0.087 RESID 120 (E): N 120.926 120.926 119.938 0.988 RESID 120 (E): HA 3.996 3.996 4.153 -0.157 RESID 120 (E): C 179.894 179.894 178.627 1.267 RESID 120 (E): CA 59.272 59.272 58.729 0.543 RESID 120 (E): CB 30.355 30.355 29.509 0.846 RESID 120 (E): H 7.711 7.711 8.330 -0.619 RESID 121 (V): N 120.807 120.807 119.494 1.313 RESID 121 (V): HA 3.597 3.597 3.725 -0.128 RESID 121 (V): C 177.225 177.225 176.429 0.796 RESID 121 (V): CA 66.936 66.936 65.834 1.102 RESID 121 (V): CB 31.327 31.327 31.831 -0.504 RESID 121 (V): H 8.093 8.093 8.038 0.055 RESID 122 (D): N 119.435 119.435 119.932 -0.497 RESID 122 (D): HA 4.326 4.326 4.338 -0.012 RESID 122 (D): C 179.112 179.112 178.386 0.726 RESID 122 (D): CA 57.613 57.613 57.820 -0.207 RESID 122 (D): CB 40.525 40.525 40.725 -0.200 RESID 122 (D): H 7.992 7.992 7.806 0.186 RESID 123 (E): N 119.496 119.496 119.629 -0.133 RESID 123 (E): HA 4.000 4.000 4.145 -0.145 RESID 123 (E): C 177.979 177.979 178.736 -0.757 RESID 123 (E): CA 59.242 59.242 58.888 0.354 RESID 123 (E): CB 29.471 29.471 29.699 -0.228 RESID 123 (E): H 7.959 7.959 7.545 0.414 RESID 124 (M): N 119.608 119.608 119.612 -0.004 RESID 124 (M): HA 4.012 4.012 4.153 -0.141 RESID 124 (M): C 178.784 178.784 178.831 -0.047 RESID 124 (M): CA 59.374 59.374 59.193 0.181 RESID 124 (M): CB 33.196 33.196 32.848 0.348 RESID 124 (M): H 7.801 7.801 7.593 0.208 RESID 125 (I): N 117.471 117.471 118.480 -1.009 RESID 125 (I): HA 3.492 3.492 3.705 -0.213 RESID 125 (I): C 177.146 177.146 177.682 -0.536 RESID 125 (I): CA 64.399 64.399 64.541 -0.142 RESID 125 (I): CB 36.555 36.555 37.504 -0.949 RESID 125 (I): H 7.928 7.928 7.911 0.017 RESID 126 (R): N 118.017 118.017 119.941 -1.924 RESID 126 (R): HA 3.998 3.998 3.978 0.020 RESID 126 (R): C 179.310 179.310 177.893 1.417 RESID 126 (R): CA 59.669 59.669 59.283 0.386 RESID 126 (R): CB 30.240 30.240 29.760 0.480 RESID 126 (R): H 8.244 8.244 7.688 0.556 RESID 127 (E): N 115.902 115.902 117.050 -1.148 RESID 127 (E): HA 3.995 3.995 4.225 -0.230 RESID 127 (E): C 177.219 177.219 177.236 -0.017 RESID 127 (E): CA 58.582 58.582 58.161 0.421 RESID 127 (E): CB 29.841 29.841 30.186 -0.345 RESID 127 (E): H 7.891 7.891 7.722 0.169 RESID 128 (A): N 118.763 118.763 119.805 -1.042 RESID 128 (A): HA 4.450 4.450 4.287 0.163 RESID 128 (A): C 177.888 177.888 177.439 0.449 RESID 128 (A): CA 51.921 51.921 53.053 -1.132 RESID 128 (A): CB 21.491 21.491 19.752 1.739 RESID 128 (A): H 7.298 7.298 7.094 0.204 RESID 129 (D): N 117.823 117.823 120.553 -2.730 RESID 129 (D): HA 4.455 4.455 4.881 -0.426 RESID 129 (D): C 175.969 175.969 176.304 -0.335 RESID 129 (D): CA 54.259 54.259 55.177 -0.918 RESID 129 (D): CB 40.432 40.432 40.243 0.189 RESID 129 (D): H 7.997 7.997 8.471 -0.474 RESID 130 (I): N 127.724 127.724 123.825 3.899 RESID 130 (I): HA 3.976 3.976 4.019 -0.043 RESID 130 (I): C 177.720 177.720 176.997 0.723 RESID 130 (I): CA 62.755 62.755 62.842 -0.087 RESID 130 (I): CB 38.248 38.248 38.494 -0.246 RESID 130 (I): H 8.408 8.408 8.062 0.346 RESID 131 (D): N 116.998 116.998 118.998 -2.000 RESID 131 (D): HA 4.542 4.542 4.651 -0.109 RESID 131 (D): C 178.247 178.247 177.400 0.847 RESID 131 (D): CA 53.739 53.739 53.117 0.622 RESID 131 (D): CB 39.838 39.838 39.496 0.342 RESID 131 (D): H 8.224 8.224 7.953 0.271 RESID 132 (G): N 108.645 108.645 108.110 0.535 RESID 132 (G): C 175.298 175.298 175.216 0.082 RESID 132 (G): CA 47.360 47.360 46.448 0.912 RESID 132 (G): H 7.585 7.585 7.683 -0.098 RESID 133 (D): N 120.990 120.990 120.473 0.517 RESID 133 (D): HA 4.613 4.613 4.573 0.040 RESID 133 (D): C 179.110 179.110 177.391 1.719 RESID 133 (D): CA 53.569 53.569 54.806 -1.237 RESID 133 (D): CB 40.360 40.360 41.782 -1.422 RESID 133 (D): H 8.371 8.371 8.614 -0.243 RESID 134 (G): N 115.313 115.313 106.977 8.336 RESID 134 (G): C 172.177 172.177 173.972 -1.795 RESID 134 (G): CA 46.050 46.050 45.943 0.107 RESID 134 (G): H 10.474 10.474 8.263 2.211 RESID 135 (H): N 116.095 116.095 118.182 -2.087 RESID 135 (H): HA 5.049 5.049 5.194 -0.145 RESID 135 (H): C 174.742 174.742 175.104 -0.362 RESID 135 (H): CA 54.109 54.109 54.256 -0.147 RESID 135 (H): CB 34.766 34.766 32.467 2.300 RESID 135 (H): H 8.299 8.299 7.664 0.635 RESID 136 (I): N 124.511 124.511 121.508 3.003 RESID 136 (I): HA 5.168 5.168 4.225 0.943 RESID 136 (I): C 175.993 175.993 175.270 0.723 RESID 136 (I): CA 59.892 59.892 60.998 -1.106 RESID 136 (I): CB 39.390 39.390 37.451 1.939 RESID 136 (I): H 9.286 9.286 8.338 0.948 RESID 137 (N): N 129.252 129.252 125.918 3.334 RESID 137 (N): HA 5.436 5.436 5.228 0.208 RESID 137 (N): C 175.376 175.376 176.135 -0.759 RESID 137 (N): CA 51.057 51.057 52.135 -1.077 RESID 137 (N): CB 37.942 37.942 41.486 -3.544 RESID 137 (N): H 9.478 9.478 9.386 0.092 RESID 138 (Y): N 119.148 119.148 121.822 -2.674 RESID 138 (Y): HA 3.507 3.507 3.734 -0.227 RESID 138 (Y): C 176.123 176.123 177.399 -1.276 RESID 138 (Y): CA 62.760 62.760 61.693 1.067 RESID 138 (Y): CB 37.477 37.477 38.306 -0.829 RESID 138 (Y): H 8.673 8.673 8.877 -0.204 RESID 139 (E): N 118.718 118.718 118.555 0.163 RESID 139 (E): HA 3.662 3.662 3.808 -0.146 RESID 139 (E): C 180.434 180.434 178.765 1.669 RESID 139 (E): CA 60.112 60.112 59.931 0.181 RESID 139 (E): CB 29.048 29.048 29.070 -0.022 RESID 139 (E): H 8.079 8.079 8.099 -0.020 RESID 140 (E): N 119.561 119.561 120.524 -0.963 RESID 140 (E): HA 3.994 3.994 4.046 -0.052 RESID 140 (E): C 179.295 179.295 178.753 0.542 RESID 140 (E): CA 58.304 58.304 59.531 -1.227 RESID 140 (E): CB 29.903 29.903 29.627 0.276 RESID 140 (E): H 8.814 8.814 8.251 0.563 RESID 141 (F): N 124.341 124.341 120.511 3.830 RESID 141 (F): HA 3.968 3.968 4.164 -0.196 RESID 141 (F): C 176.525 176.525 177.233 -0.708 RESID 141 (F): CA 61.505 61.505 61.498 0.007 RESID 141 (F): CB 39.916 39.916 39.300 0.616 RESID 141 (F): H 8.944 8.944 8.709 0.235 RESID 142 (V): N 119.442 119.442 119.488 -0.046 RESID 142 (V): HA 3.096 3.096 3.432 -0.336 RESID 142 (V): C 177.697 177.697 177.883 -0.186 RESID 142 (V): CA 67.281 67.281 66.459 0.822 RESID 142 (V): CB 31.595 31.595 31.207 0.388 RESID 142 (V): H 8.525 8.525 7.427 1.098 RESID 143 (R): N 116.201 116.201 118.726 -2.525 RESID 143 (R): HA 3.910 3.910 3.984 -0.074 RESID 143 (R): C 178.643 178.643 178.877 -0.234 RESID 143 (R): CA 58.981 58.981 58.406 0.575 RESID 143 (R): CB 29.859 29.859 29.590 0.269 RESID 143 (R): H 7.318 7.318 7.678 -0.360 RESID 144 (M): N 117.446 117.446 118.544 -1.098 RESID 144 (M): HA 4.108 4.108 4.163 -0.055 RESID 144 (M): C 177.259 177.259 177.577 -0.318 RESID 144 (M): CA 57.831 57.831 57.772 0.059 RESID 144 (M): CB 33.121 33.121 32.399 0.722 RESID 144 (M): H 7.563 7.563 8.145 -0.582 RESID 145 (M): N 116.143 116.143 118.387 -2.244 RESID 145 (M): HA 4.265 4.265 4.000 0.265 RESID 145 (M): C 177.751 177.751 178.388 -0.637 RESID 145 (M): CA 55.510 55.510 57.665 -2.155 RESID 145 (M): CB 31.898 31.898 32.457 -0.559 RESID 145 (M): H 7.684 7.684 7.656 0.028 RESID 146 (V): N 114.592 114.592 112.407 2.185 RESID 146 (V): HA 4.257 4.257 4.198 0.059 RESID 146 (V): C 176.320 176.320 176.938 -0.618 RESID 146 (V): CA 61.800 61.800 63.084 -1.284 RESID 146 (V): CB 32.293 32.293 31.984 0.309 RESID 146 (V): H 7.771 7.771 7.687 0.084 RESID 147 (S): N 118.964 118.964 117.647 1.317 RESID 147 (S): HA 4.386 4.386 4.252 0.134 RESID 147 (S): C 173.437 173.437 173.056 0.381 RESID 147 (S): CA 58.924 58.924 59.649 -0.725 RESID 147 (S): CB 63.615 63.615 63.634 -0.019 RESID 147 (S): H 7.725 7.725 7.562 0.163 N HA C CA CB H RESID 78 (E): 3.112 -0.148 -0.444 -0.830 -0.728 -0.032 RESID 79 (Q): 2.407 0.075 -1.674 -1.943 0.819 0.322 RESID 80 (D): 2.740 0.056 -0.874 -0.764 0.856 -0.257 RESID 81 (S): 3.212 0.079 -0.382 -0.586 1.786 0.009 RESID 82 (E): -0.273 0.224 -1.101 -1.205 0.462 0.785 RESID 83 (E): 1.133 -0.127 0.546 0.691 -0.225 0.075 RESID 84 (E): -0.299 -0.087 -0.548 0.607 -0.418 0.071 RESID 85 (L): 0.672 0.195 0.245 -0.018 0.296 -0.818 RESID 86 (I): 2.092 0.003 0.709 0.539 0.219 0.553 RESID 87 (E): -1.339 -0.075 0.831 -0.373 -0.113 -0.366 RESID 88 (A): -0.637 -0.348 -0.775 0.625 -0.772 0.645 RESID 89 (F): 0.698 -0.884 -0.067 1.121 -0.120 0.967 RESID 90 (K): -3.685 -0.263 0.122 -0.203 0.117 0.305 RESID 91 (V): 0.283 -0.574 -0.756 1.994 -0.576 -0.461 RESID 92 (F): -2.308 -0.070 -0.698 -0.200 1.315 -0.890 RESID 93 (D): -3.668 -0.307 2.007 -1.923 -1.299 0.139 RESID 94 (R): 4.030 -0.298 0.795 1.504 0.508 -0.127 RESID 95 (D): -2.589 0.063 0.801 -0.966 -0.362 0.322 RESID 96 (G): 0.328 ----- 0.192 1.952 ----- 0.071 RESID 97 (N): 0.512 -0.054 -0.531 -1.091 -1.284 0.113 RESID 98 (G): 6.104 ----- -0.751 -0.022 ----- 2.253 RESID 99 (L): -1.269 0.286 -0.415 -0.836 0.820 -0.151 RESID 100 (I): 5.091 0.209 -0.956 -0.214 2.043 1.986 RESID 101 (S): -0.680 0.524 -0.577 -1.546 2.436 0.208 RESID 102 (A): 1.809 -0.256 0.091 0.950 -0.323 0.709 RESID 103 (A): -1.723 -0.133 1.968 0.560 -0.285 0.266 RESID 104 (E): 1.434 -0.086 -0.418 0.473 -0.674 0.376 RESID 105 (L): -0.553 -0.041 -0.055 0.650 0.439 0.777 RESID 106 (R): -0.351 -0.279 0.498 1.384 1.419 1.091 RESID 107 (H): -0.708 -0.141 0.550 0.041 1.397 0.262 RESID 108 (V): 0.264 -0.163 1.220 1.912 0.792 0.932 RESID 109 (M): -3.103 0.026 0.450 -0.857 -1.555 0.936 RESID 110 (T): 0.222 -0.134 1.464 1.198 -0.155 -0.265 RESID 111 (N): 4.143 -0.055 -0.564 0.641 -0.284 0.265 RESID 112 (L): 0.061 0.152 -0.807 -0.736 -1.061 0.273 RESID 113 (G): -1.370 ----- 0.830 1.341 ----- 0.143 RESID 114 (E): 0.644 -0.047 -0.381 -1.151 -3.054 -0.133 RESID 115 (K): -0.539 -0.101 0.305 0.005 -0.746 0.080 RESID 116 (L): -1.086 0.171 1.513 0.223 0.090 -0.423 RESID 117 (T): -2.619 -0.055 0.314 -0.804 0.307 0.950 RESID 118 (D): 1.346 -0.085 1.202 1.098 -0.908 0.150 RESID 119 (D): -0.104 -0.056 0.338 0.978 0.300 -0.087 RESID 120 (E): 0.988 -0.157 1.267 0.543 0.846 -0.619 RESID 121 (V): 1.313 -0.128 0.796 1.102 -0.504 0.055 RESID 122 (D): -0.497 -0.012 0.726 -0.207 -0.200 0.186 RESID 123 (E): -0.133 -0.145 -0.757 0.354 -0.228 0.414 RESID 124 (M): -0.004 -0.141 -0.047 0.181 0.348 0.208 RESID 125 (I): -1.009 -0.213 -0.536 -0.142 -0.949 0.017 RESID 126 (R): -1.924 0.020 1.417 0.386 0.480 0.556 RESID 127 (E): -1.148 -0.230 -0.017 0.421 -0.345 0.169 RESID 128 (A): -1.042 0.163 0.449 -1.132 1.739 0.204 RESID 129 (D): -2.730 -0.426 -0.335 -0.918 0.189 -0.474 RESID 130 (I): 3.899 -0.043 0.723 -0.087 -0.246 0.346 RESID 131 (D): -2.000 -0.109 0.847 0.622 0.342 0.271 RESID 132 (G): 0.535 ----- 0.082 0.912 ----- -0.098 RESID 133 (D): 0.517 0.040 1.719 -1.237 -1.422 -0.243 RESID 134 (G): 8.336 ----- -1.795 0.107 ----- 2.211 RESID 135 (H): -2.087 -0.145 -0.362 -0.147 2.300 0.635 RESID 136 (I): 3.003 0.943 0.723 -1.106 1.939 0.948 RESID 137 (N): 3.334 0.208 -0.759 -1.077 -3.544 0.092 RESID 138 (Y): -2.674 -0.227 -1.276 1.067 -0.829 -0.204 RESID 139 (E): 0.163 -0.146 1.669 0.181 -0.022 -0.020 RESID 140 (E): -0.963 -0.052 0.542 -1.227 0.276 0.563 RESID 141 (F): 3.830 -0.196 -0.708 0.007 0.616 0.235 RESID 142 (V): -0.046 -0.336 -0.186 0.822 0.388 1.098 RESID 143 (R): -2.525 -0.074 -0.234 0.575 0.269 -0.360 RESID 144 (M): -1.098 -0.055 -0.318 0.059 0.722 -0.582 RESID 145 (M): -2.244 0.265 -0.637 -2.155 -0.559 0.028 RESID 146 (V): 2.185 0.059 -0.618 -1.284 0.309 0.084 RESID 147 (S): 1.317 0.134 0.381 -0.725 -0.019 0.163 DATA CS_STAT_INFO N RMS: 2.345 ppm Count: 70 Average Difference: -0.296 +/- 2.343 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 76 Average Difference: 0.015 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.852 ppm Count: 71 Average Difference: -0.095 +/- 0.853 ppm DATA CS_STAT_INFO CA RMS: 0.960 ppm Count: 71 Average Difference: -0.006 +/- 0.966 ppm DATA CS_STAT_INFO CB RMS: 1.064 ppm Count: 66 Average Difference: -0.043 +/- 1.072 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 70 Average Difference: -0.256 +/- 0.596 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 77 (K): HA 4.355 4.355 4.611 -0.256 RESID 77 (K): C 176.202 176.202 174.708 1.494 RESID 77 (K): CA 56.379 56.379 56.182 0.197 RESID 77 (K): CB 32.944 32.944 33.768 -0.824 RESID 78 (E): N 123.146 123.146 120.583 2.563 RESID 78 (E): HA 4.234 4.234 4.312 -0.078 RESID 78 (E): C 176.521 176.521 178.034 -1.513 RESID 78 (E): CA 57.084 57.084 57.194 -0.110 RESID 78 (E): CB 29.974 29.974 30.961 -0.987 RESID 78 (E): H 8.747 8.747 8.855 -0.108 RESID 79 (Q): N 120.488 120.488 120.167 0.321 RESID 79 (Q): HA 4.336 4.336 4.228 0.108 RESID 79 (Q): C 175.676 175.676 177.178 -1.502 RESID 79 (Q): CA 56.033 56.033 58.211 -2.178 RESID 79 (Q): CB 29.556 29.556 28.326 1.230 RESID 79 (Q): H 8.432 8.432 8.453 -0.021 RESID 80 (D): N 121.743 121.743 120.229 1.514 RESID 80 (D): HA 4.654 4.654 4.613 0.041 RESID 80 (D): C 176.282 176.282 176.982 -0.700 RESID 80 (D): CA 54.536 54.536 55.585 -1.049 RESID 80 (D): CB 41.280 41.280 40.253 1.027 RESID 80 (D): H 8.406 8.406 8.608 -0.202 RESID 81 (S): N 116.240 116.240 114.906 1.334 RESID 81 (S): HA 4.501 4.501 4.409 0.092 RESID 81 (S): C 175.181 175.181 175.837 -0.656 RESID 81 (S): CA 58.553 58.553 58.197 0.357 RESID 81 (S): CB 64.017 64.017 62.725 1.292 RESID 81 (S): H 8.381 8.381 7.433 0.948 RESID 82 (E): N 123.005 123.005 121.299 1.706 RESID 82 (E): HA 4.224 4.224 3.948 0.276 RESID 82 (E): C 177.429 177.429 178.419 -0.990 RESID 82 (E): CA 58.624 58.624 59.856 -1.232 RESID 82 (E): CB 29.652 29.652 29.302 0.350 RESID 82 (E): H 8.635 8.635 7.854 0.781 RESID 83 (E): N 118.813 118.813 117.511 1.302 RESID 83 (E): HA 4.065 4.065 4.173 -0.108 RESID 83 (E): C 178.511 178.511 178.098 0.413 RESID 83 (E): CA 59.436 59.436 58.726 0.710 RESID 83 (E): CB 29.487 29.487 29.294 0.193 RESID 83 (E): H 8.436 8.436 8.270 0.166 RESID 84 (E): N 118.916 118.916 119.428 -0.512 RESID 84 (E): HA 4.228 4.228 4.346 -0.118 RESID 84 (E): C 178.869 178.869 179.151 -0.282 RESID 84 (E): CA 59.003 59.003 58.447 0.556 RESID 84 (E): CB 29.997 29.997 30.448 -0.451 RESID 84 (E): H 8.132 8.132 8.039 0.093 RESID 85 (L): N 121.056 121.056 120.607 0.449 RESID 85 (L): HA 4.325 4.325 4.103 0.222 RESID 85 (L): C 178.906 178.906 178.755 0.151 RESID 85 (L): CA 57.921 57.921 57.961 -0.040 RESID 85 (L): CB 41.983 41.983 41.673 0.310 RESID 85 (L): H 8.027 8.027 8.841 -0.814 RESID 86 (I): N 121.050 121.050 119.039 2.011 RESID 86 (I): HA 3.825 3.825 3.860 -0.035 RESID 86 (I): C 178.159 178.159 177.384 0.775 RESID 86 (I): CA 64.848 64.848 64.483 0.365 RESID 86 (I): CB 38.148 38.148 38.029 0.119 RESID 86 (I): H 8.230 8.230 7.707 0.523 RESID 87 (E): N 118.341 118.341 119.049 -0.708 RESID 87 (E): HA 4.012 4.012 4.068 -0.056 RESID 87 (E): C 179.183 179.183 178.465 0.718 RESID 87 (E): CA 59.078 59.078 59.326 -0.248 RESID 87 (E): CB 29.369 29.369 29.400 -0.031 RESID 87 (E): H 7.718 7.718 8.024 -0.306 RESID 88 (A): N 121.292 121.292 122.087 -0.795 RESID 88 (A): HA 3.880 3.880 4.314 -0.434 RESID 88 (A): C 178.594 178.594 179.327 -0.733 RESID 88 (A): CA 55.200 55.200 54.679 0.521 RESID 88 (A): CB 17.291 17.291 18.270 -0.979 RESID 88 (A): H 8.038 8.038 7.472 0.566 RESID 89 (F): N 118.869 118.869 119.014 -0.145 RESID 89 (F): HA 2.974 2.974 3.709 -0.735 RESID 89 (F): C 176.920 176.920 177.069 -0.149 RESID 89 (F): CA 62.274 62.274 61.278 0.996 RESID 89 (F): CB 39.238 39.238 39.148 0.090 RESID 89 (F): H 8.442 8.442 7.585 0.857 RESID 90 (K): N 114.673 114.673 118.604 -3.931 RESID 90 (K): HA 3.826 3.826 3.937 -0.111 RESID 90 (K): C 178.143 178.143 177.871 0.272 RESID 90 (K): CA 58.993 58.993 59.392 -0.399 RESID 90 (K): CB 32.835 32.835 32.626 0.209 RESID 90 (K): H 7.651 7.651 7.373 0.278 RESID 91 (V): N 118.655 118.655 118.392 0.263 RESID 91 (V): HA 3.289 3.289 3.702 -0.413 RESID 91 (V): C 176.506 176.506 177.306 -0.800 RESID 91 (V): CA 65.581 65.581 65.153 0.428 RESID 91 (V): CB 30.954 30.954 32.070 -1.116 RESID 91 (V): H 7.289 7.289 7.498 -0.209 RESID 92 (F): N 115.100 115.100 116.371 -1.271 RESID 92 (F): HA 4.131 4.131 4.159 -0.028 RESID 92 (F): C 175.735 175.735 176.666 -0.931 RESID 92 (F): CA 60.560 60.560 60.927 -0.367 RESID 92 (F): CB 40.660 40.660 39.077 1.583 RESID 92 (F): H 6.788 6.788 7.794 -1.006 RESID 93 (D): N 115.789 115.789 119.459 -3.670 RESID 93 (D): HA 4.508 4.508 4.704 -0.196 RESID 93 (D): C 177.583 177.583 177.720 -0.137 RESID 93 (D): CA 51.872 51.872 53.932 -2.061 RESID 93 (D): CB 38.448 38.448 39.749 -1.301 RESID 93 (D): H 7.720 7.720 7.526 0.194 RESID 94 (R): N 124.129 124.129 124.082 0.047 RESID 94 (R): HA 3.817 3.817 4.036 -0.219 RESID 94 (R): C 178.022 178.022 177.281 0.741 RESID 94 (R): CA 59.454 59.454 57.980 1.474 RESID 94 (R): CB 30.867 30.867 29.889 0.978 RESID 94 (R): H 7.511 7.511 8.084 -0.573 RESID 95 (D): N 113.762 113.762 117.133 -3.371 RESID 95 (D): HA 4.531 4.531 4.528 0.003 RESID 95 (D): C 177.952 177.952 176.780 1.172 RESID 95 (D): CA 53.019 53.019 54.745 -1.726 RESID 95 (D): CB 39.675 39.675 40.733 -1.058 RESID 95 (D): H 8.278 8.278 7.908 0.370 RESID 96 (G): N 108.646 108.646 108.583 0.063 RESID 96 (G): C 175.040 175.040 174.838 0.202 RESID 96 (G): CA 47.097 47.097 45.963 1.134 RESID 96 (G): H 7.745 7.745 7.808 -0.063 RESID 97 (N): N 119.389 119.389 117.940 1.449 RESID 97 (N): HA 4.611 4.611 4.756 -0.145 RESID 97 (N): C 176.101 176.101 176.735 -0.634 RESID 97 (N): CA 52.563 52.563 52.679 -0.116 RESID 97 (N): CB 37.775 37.775 39.393 -1.618 RESID 97 (N): H 8.202 8.202 8.010 0.192 RESID 98 (G): N 113.536 113.536 107.365 6.171 RESID 98 (G): C 172.995 172.995 173.104 -0.109 RESID 98 (G): CA 45.281 45.281 45.061 0.220 RESID 98 (G): H 10.849 10.849 7.851 2.998 RESID 99 (L): N 119.091 119.091 120.950 -1.859 RESID 99 (L): HA 4.885 4.885 4.695 0.190 RESID 99 (L): C 175.779 175.779 175.703 0.076 RESID 99 (L): CA 52.679 52.679 53.568 -0.889 RESID 99 (L): CB 46.301 46.301 43.228 3.073 RESID 99 (L): H 7.491 7.491 7.715 -0.224 RESID 100 (I): N 128.255 128.255 124.615 3.640 RESID 100 (I): HA 4.708 4.708 4.647 0.061 RESID 100 (I): C 175.828 175.828 176.360 -0.532 RESID 100 (I): CA 61.451 61.451 60.244 1.207 RESID 100 (I): CB 38.773 38.773 37.909 0.864 RESID 100 (I): H 9.961 9.961 8.350 1.611 RESID 101 (S): N 124.506 124.506 123.164 1.342 RESID 101 (S): HA 4.783 4.783 4.850 -0.067 RESID 101 (S): C 174.834 174.834 175.856 -1.022 RESID 101 (S): CA 55.506 55.506 58.408 -2.902 RESID 101 (S): CB 67.093 67.093 64.414 2.679 RESID 101 (S): H 9.270 9.270 8.680 0.590 RESID 102 (A): N 123.242 123.242 123.923 -0.681 RESID 102 (A): HA 3.872 3.872 4.087 -0.215 RESID 102 (A): C 179.294 179.294 178.938 0.356 RESID 102 (A): CA 55.722 55.722 55.605 0.117 RESID 102 (A): CB 17.942 17.942 18.429 -0.487 RESID 102 (A): H 9.219 9.219 9.003 0.216 RESID 103 (A): N 118.440 118.440 120.108 -1.668 RESID 103 (A): HA 4.065 4.065 4.068 -0.003 RESID 103 (A): C 181.791 181.791 179.596 2.195 RESID 103 (A): CA 55.100 55.100 54.791 0.309 RESID 103 (A): CB 18.303 18.303 18.396 -0.093 RESID 103 (A): H 8.206 8.206 8.368 -0.162 RESID 104 (E): N 120.314 120.314 119.421 0.893 RESID 104 (E): HA 4.022 4.022 4.097 -0.075 RESID 104 (E): C 178.034 178.034 179.013 -0.979 RESID 104 (E): CA 59.680 59.680 59.513 0.167 RESID 104 (E): CB 28.956 28.956 29.437 -0.481 RESID 104 (E): H 7.905 7.905 8.405 -0.500 RESID 105 (L): N 119.500 119.500 119.833 -0.333 RESID 105 (L): HA 4.109 4.109 4.253 -0.144 RESID 105 (L): C 178.607 178.607 178.921 -0.314 RESID 105 (L): CA 58.633 58.633 57.658 0.975 RESID 105 (L): CB 42.242 42.242 42.190 0.052 RESID 105 (L): H 8.586 8.586 7.811 0.775 RESID 106 (R): N 116.602 116.602 118.798 -2.196 RESID 106 (R): HA 3.831 3.831 4.078 -0.247 RESID 106 (R): C 178.932 178.932 178.156 0.776 RESID 106 (R): CA 60.018 60.018 58.647 1.371 RESID 106 (R): CB 30.671 30.671 30.233 0.438 RESID 106 (R): H 8.690 8.690 7.733 0.957 RESID 107 (H): N 119.516 119.516 119.052 0.464 RESID 107 (H): HA 4.199 4.199 4.301 -0.102 RESID 107 (H): C 177.974 177.974 177.651 0.323 RESID 107 (H): CA 60.144 60.144 60.189 -0.045 RESID 107 (H): CB 31.385 31.385 30.017 1.368 RESID 107 (H): H 7.992 7.992 8.174 -0.182 RESID 108 (V): N 119.415 119.415 116.824 2.591 RESID 108 (V): HA 3.565 3.565 3.907 -0.342 RESID 108 (V): C 178.357 178.357 177.072 1.285 RESID 108 (V): CA 66.815 66.815 64.872 1.943 RESID 108 (V): CB 31.998 31.998 30.626 1.372 RESID 108 (V): H 8.770 8.770 7.663 1.107 RESID 109 (M): N 115.732 115.732 120.624 -4.892 RESID 109 (M): HA 4.244 4.244 4.174 0.070 RESID 109 (M): C 178.815 178.815 178.231 0.584 RESID 109 (M): CA 58.435 58.435 58.496 -0.061 RESID 109 (M): CB 30.722 30.722 31.311 -0.589 RESID 109 (M): H 8.498 8.498 7.581 0.917 RESID 110 (T): N 114.958 114.958 114.282 0.676 RESID 110 (T): HA 3.995 3.995 4.171 -0.176 RESID 110 (T): C 178.024 178.024 176.567 1.457 RESID 110 (T): CA 66.750 66.750 65.864 0.886 RESID 110 (T): CB 68.435 68.435 68.571 -0.136 RESID 110 (T): H 7.869 7.869 7.863 0.006 RESID 111 (N): N 122.242 122.242 118.765 3.477 RESID 111 (N): HA 4.443 4.443 4.532 -0.089 RESID 111 (N): C 176.395 176.395 177.241 -0.846 RESID 111 (N): CA 55.992 55.992 55.306 0.686 RESID 111 (N): CB 38.394 38.394 38.591 -0.197 RESID 111 (N): H 7.798 7.798 7.713 0.085 RESID 112 (L): N 118.707 118.707 118.711 -0.004 RESID 112 (L): HA 4.410 4.410 4.206 0.204 RESID 112 (L): C 176.732 176.732 177.424 -0.692 RESID 112 (L): CA 54.760 54.760 55.865 -1.105 RESID 112 (L): CB 41.340 41.340 42.884 -1.544 RESID 112 (L): H 7.906 7.906 7.967 -0.061 RESID 113 (G): N 105.912 105.912 106.444 -0.532 RESID 113 (G): C 174.243 174.243 173.407 0.836 RESID 113 (G): CA 45.913 45.913 44.445 1.468 RESID 113 (G): H 7.646 7.646 7.466 0.180 RESID 114 (E): N 120.382 120.382 119.846 0.536 RESID 114 (E): HA 4.449 4.449 4.600 -0.151 RESID 114 (E): C 174.862 174.862 175.058 -0.196 RESID 114 (E): CA 54.226 54.226 55.210 -0.984 RESID 114 (E): CB 30.091 30.091 33.019 -2.928 RESID 114 (E): H 8.092 8.092 8.378 -0.286 RESID 115 (K): N 124.202 124.202 123.867 0.335 RESID 115 (K): HA 4.340 4.340 4.509 -0.169 RESID 115 (K): C 175.509 175.509 175.480 0.029 RESID 115 (K): CA 55.801 55.801 55.568 0.233 RESID 115 (K): CB 31.785 31.785 32.922 -1.137 RESID 115 (K): H 8.540 8.540 8.484 0.056 RESID 116 (L): N 125.733 125.733 125.615 0.118 RESID 116 (L): HA 4.819 4.819 4.585 0.234 RESID 116 (L): C 177.972 177.972 176.650 1.322 RESID 116 (L): CA 53.787 53.787 54.492 -0.705 RESID 116 (L): CB 44.938 44.938 45.554 -0.616 RESID 116 (L): H 8.127 8.127 8.497 -0.370 RESID 117 (T): N 114.717 114.717 117.096 -2.379 RESID 117 (T): HA 4.460 4.460 4.513 -0.053 RESID 117 (T): C 175.475 175.475 175.060 0.415 RESID 117 (T): CA 60.638 60.638 61.469 -0.831 RESID 117 (T): CB 70.812 70.812 70.184 0.627 RESID 117 (T): H 9.298 9.298 8.246 1.052 RESID 118 (D): N 120.800 120.800 120.918 -0.118 RESID 118 (D): HA 4.238 4.238 4.255 -0.017 RESID 118 (D): C 178.667 178.667 177.929 0.738 RESID 118 (D): CA 58.058 58.058 57.502 0.556 RESID 118 (D): CB 39.564 39.564 40.070 -0.506 RESID 118 (D): H 8.872 8.872 8.699 0.173 RESID 119 (D): N 118.011 118.011 118.632 -0.621 RESID 119 (D): HA 4.418 4.418 4.390 0.028 RESID 119 (D): C 178.662 178.662 178.511 0.151 RESID 119 (D): CA 57.108 57.108 56.864 0.244 RESID 119 (D): CB 40.316 40.316 39.958 0.358 RESID 119 (D): H 8.311 8.311 8.579 -0.268 RESID 120 (E): N 120.926 120.926 119.150 1.776 RESID 120 (E): HA 3.996 3.996 4.124 -0.128 RESID 120 (E): C 179.894 179.894 178.859 1.035 RESID 120 (E): CA 59.272 59.272 59.121 0.151 RESID 120 (E): CB 30.355 30.355 29.566 0.789 RESID 120 (E): H 7.711 7.711 8.284 -0.573 RESID 121 (V): N 120.807 120.807 119.259 1.548 RESID 121 (V): HA 3.597 3.597 3.888 -0.291 RESID 121 (V): C 177.225 177.225 178.156 -0.931 RESID 121 (V): CA 66.936 66.936 65.552 1.384 RESID 121 (V): CB 31.327 31.327 31.379 -0.052 RESID 121 (V): H 8.093 8.093 8.002 0.091 RESID 122 (D): N 119.435 119.435 119.855 -0.420 RESID 122 (D): HA 4.326 4.326 4.271 0.055 RESID 122 (D): C 179.112 179.112 178.240 0.872 RESID 122 (D): CA 57.613 57.613 58.092 -0.479 RESID 122 (D): CB 40.525 40.525 40.756 -0.231 RESID 122 (D): H 7.992 7.992 8.290 -0.298 RESID 123 (E): N 119.496 119.496 118.690 0.806 RESID 123 (E): HA 4.000 4.000 4.195 -0.195 RESID 123 (E): C 177.979 177.979 178.895 -0.916 RESID 123 (E): CA 59.242 59.242 58.741 0.501 RESID 123 (E): CB 29.471 29.471 29.666 -0.195 RESID 123 (E): H 7.959 7.959 7.729 0.230 RESID 124 (M): N 119.608 119.608 118.653 0.955 RESID 124 (M): HA 4.012 4.012 4.170 -0.158 RESID 124 (M): C 178.784 178.784 178.549 0.235 RESID 124 (M): CA 59.374 59.374 59.238 0.136 RESID 124 (M): CB 33.196 33.196 32.681 0.515 RESID 124 (M): H 7.801 7.801 7.710 0.091 RESID 125 (I): N 117.471 117.471 119.711 -2.240 RESID 125 (I): HA 3.492 3.492 3.814 -0.322 RESID 125 (I): C 177.146 177.146 178.088 -0.942 RESID 125 (I): CA 64.399 64.399 63.389 1.010 RESID 125 (I): CB 36.555 36.555 36.354 0.201 RESID 125 (I): H 7.928 7.928 7.910 0.018 RESID 126 (R): N 118.017 118.017 120.519 -2.502 RESID 126 (R): HA 3.998 3.998 3.935 0.063 RESID 126 (R): C 179.310 179.310 178.108 1.202 RESID 126 (R): CA 59.669 59.669 59.717 -0.048 RESID 126 (R): CB 30.240 30.240 30.161 0.079 RESID 126 (R): H 8.244 8.244 7.485 0.759 RESID 127 (E): N 115.902 115.902 116.729 -0.827 RESID 127 (E): HA 3.995 3.995 4.152 -0.157 RESID 127 (E): C 177.219 177.219 177.572 -0.353 RESID 127 (E): CA 58.582 58.582 58.343 0.239 RESID 127 (E): CB 29.841 29.841 29.779 0.062 RESID 127 (E): H 7.891 7.891 7.648 0.243 RESID 128 (A): N 118.763 118.763 119.742 -0.979 RESID 128 (A): HA 4.450 4.450 4.267 0.183 RESID 128 (A): C 177.888 177.888 177.492 0.396 RESID 128 (A): CA 51.921 51.921 53.180 -1.259 RESID 128 (A): CB 21.491 21.491 19.945 1.546 RESID 128 (A): H 7.298 7.298 7.385 -0.087 RESID 129 (D): N 117.823 117.823 120.736 -2.913 RESID 129 (D): HA 4.455 4.455 4.815 -0.360 RESID 129 (D): C 175.969 175.969 176.077 -0.108 RESID 129 (D): CA 54.259 54.259 55.118 -0.859 RESID 129 (D): CB 40.432 40.432 40.179 0.253 RESID 129 (D): H 7.997 7.997 8.483 -0.486 RESID 130 (I): N 127.724 127.724 121.553 6.171 RESID 130 (I): HA 3.976 3.976 3.956 0.020 RESID 130 (I): C 177.720 177.720 176.449 1.271 RESID 130 (I): CA 62.755 62.755 62.985 -0.230 RESID 130 (I): CB 38.248 38.248 38.169 0.079 RESID 130 (I): H 8.408 8.408 7.860 0.548 RESID 131 (D): N 116.998 116.998 118.345 -1.347 RESID 131 (D): HA 4.542 4.542 4.562 -0.020 RESID 131 (D): C 178.247 178.247 177.223 1.024 RESID 131 (D): CA 53.739 53.739 53.998 -0.260 RESID 131 (D): CB 39.838 39.838 41.123 -1.285 RESID 131 (D): H 8.224 8.224 7.948 0.276 RESID 132 (G): N 108.645 108.645 107.686 0.959 RESID 132 (G): C 175.298 175.298 174.777 0.521 RESID 132 (G): CA 47.360 47.360 45.473 1.887 RESID 132 (G): H 7.585 7.585 8.134 -0.549 RESID 133 (D): N 120.990 120.990 120.683 0.307 RESID 133 (D): HA 4.613 4.613 4.637 -0.024 RESID 133 (D): C 179.110 179.110 176.288 2.822 RESID 133 (D): CA 53.569 53.569 53.656 -0.086 RESID 133 (D): CB 40.360 40.360 41.218 -0.858 RESID 133 (D): H 8.371 8.371 8.020 0.351 RESID 134 (G): N 115.313 115.313 105.581 9.732 RESID 134 (G): C 172.177 172.177 173.201 -1.024 RESID 134 (G): CA 46.050 46.050 45.249 0.800 RESID 134 (G): H 10.474 10.474 8.606 1.868 RESID 135 (H): N 116.095 116.095 118.118 -2.023 RESID 135 (H): HA 5.049 5.049 5.129 -0.080 RESID 135 (H): C 174.742 174.742 174.937 -0.195 RESID 135 (H): CA 54.109 54.109 53.040 1.069 RESID 135 (H): CB 34.766 34.766 32.593 2.173 RESID 135 (H): H 8.299 8.299 7.886 0.413 RESID 136 (I): N 124.511 124.511 125.329 -0.818 RESID 136 (I): HA 5.168 5.168 4.123 1.045 RESID 136 (I): C 175.993 175.993 175.524 0.469 RESID 136 (I): CA 59.892 59.892 61.862 -1.970 RESID 136 (I): CB 39.390 39.390 36.579 2.811 RESID 136 (I): H 9.286 9.286 8.201 1.085 RESID 137 (N): N 129.252 129.252 124.751 4.501 RESID 137 (N): HA 5.436 5.436 5.046 0.390 RESID 137 (N): C 175.376 175.376 176.495 -1.119 RESID 137 (N): CA 51.057 51.057 53.018 -1.961 RESID 137 (N): CB 37.942 37.942 40.391 -2.449 RESID 137 (N): H 9.478 9.478 8.131 1.347 RESID 138 (Y): N 119.148 119.148 121.448 -2.300 RESID 138 (Y): HA 3.507 3.507 3.798 -0.291 RESID 138 (Y): C 176.123 176.123 177.379 -1.256 RESID 138 (Y): CA 62.760 62.760 61.570 1.190 RESID 138 (Y): CB 37.477 37.477 37.906 -0.428 RESID 138 (Y): H 8.673 8.673 8.772 -0.099 RESID 139 (E): N 118.718 118.718 118.576 0.142 RESID 139 (E): HA 3.662 3.662 3.879 -0.217 RESID 139 (E): C 180.434 180.434 178.989 1.445 RESID 139 (E): CA 60.112 60.112 60.170 -0.058 RESID 139 (E): CB 29.048 29.048 28.949 0.099 RESID 139 (E): H 8.079 8.079 8.856 -0.777 RESID 140 (E): N 119.561 119.561 119.582 -0.021 RESID 140 (E): HA 3.994 3.994 4.115 -0.121 RESID 140 (E): C 179.295 179.295 178.550 0.745 RESID 140 (E): CA 58.304 58.304 59.155 -0.851 RESID 140 (E): CB 29.903 29.903 29.574 0.329 RESID 140 (E): H 8.814 8.814 8.565 0.249 RESID 141 (F): N 124.341 124.341 120.887 3.454 RESID 141 (F): HA 3.968 3.968 4.191 -0.223 RESID 141 (F): C 176.525 176.525 177.332 -0.807 RESID 141 (F): CA 61.505 61.505 61.363 0.142 RESID 141 (F): CB 39.916 39.916 39.653 0.263 RESID 141 (F): H 8.944 8.944 8.304 0.640 RESID 142 (V): N 119.442 119.442 115.822 3.620 RESID 142 (V): HA 3.096 3.096 3.624 -0.528 RESID 142 (V): C 177.697 177.697 177.625 0.072 RESID 142 (V): CA 67.281 67.281 66.024 1.257 RESID 142 (V): CB 31.595 31.595 30.884 0.710 RESID 142 (V): H 8.525 8.525 7.939 0.586 RESID 143 (R): N 116.201 116.201 120.179 -3.978 RESID 143 (R): HA 3.910 3.910 4.015 -0.105 RESID 143 (R): C 178.643 178.643 178.282 0.361 RESID 143 (R): CA 58.981 58.981 58.754 0.227 RESID 143 (R): CB 29.859 29.859 29.680 0.179 RESID 143 (R): H 7.318 7.318 7.440 -0.122 RESID 144 (M): N 117.446 117.446 118.644 -1.198 RESID 144 (M): HA 4.108 4.108 4.094 0.014 RESID 144 (M): C 177.259 177.259 177.710 -0.451 RESID 144 (M): CA 57.831 57.831 58.915 -1.084 RESID 144 (M): CB 33.121 33.121 32.529 0.592 RESID 144 (M): H 7.563 7.563 7.604 -0.041 RESID 145 (M): N 116.143 116.143 118.349 -2.206 RESID 145 (M): HA 4.265 4.265 4.218 0.047 RESID 145 (M): C 177.751 177.751 177.290 0.461 RESID 145 (M): CA 55.510 55.510 58.228 -2.719 RESID 145 (M): CB 31.898 31.898 33.062 -1.164 RESID 145 (M): H 7.684 7.684 7.282 0.402 RESID 146 (V): N 114.592 114.592 114.166 0.426 RESID 146 (V): HA 4.257 4.257 4.273 -0.016 RESID 146 (V): C 176.320 176.320 175.699 0.621 RESID 146 (V): CA 61.800 61.800 61.460 0.340 RESID 146 (V): CB 32.293 32.293 30.083 2.210 RESID 146 (V): H 7.771 7.771 7.823 -0.052 RESID 147 (S): N 118.964 118.964 117.014 1.950 RESID 147 (S): HA 4.386 4.386 4.414 -0.028 RESID 147 (S): C 173.437 173.437 173.632 -0.195 RESID 147 (S): CA 58.924 58.924 59.556 -0.632 RESID 147 (S): CB 63.615 63.615 63.622 -0.007 RESID 147 (S): H 7.725 7.725 8.112 -0.387 N HA C CA CB H RESID 78 (E): 2.563 -0.078 -1.513 -0.110 -0.987 -0.108 RESID 79 (Q): 0.321 0.108 -1.502 -2.178 1.230 -0.021 RESID 80 (D): 1.514 0.041 -0.700 -1.049 1.027 -0.202 RESID 81 (S): 1.334 0.092 -0.656 0.357 1.292 0.948 RESID 82 (E): 1.706 0.276 -0.990 -1.232 0.350 0.781 RESID 83 (E): 1.302 -0.108 0.413 0.710 0.193 0.166 RESID 84 (E): -0.512 -0.118 -0.282 0.556 -0.451 0.093 RESID 85 (L): 0.449 0.222 0.151 -0.040 0.310 -0.814 RESID 86 (I): 2.011 -0.035 0.775 0.365 0.119 0.523 RESID 87 (E): -0.708 -0.056 0.718 -0.248 -0.031 -0.306 RESID 88 (A): -0.795 -0.434 -0.733 0.521 -0.979 0.566 RESID 89 (F): -0.145 -0.735 -0.149 0.996 0.090 0.857 RESID 90 (K): -3.931 -0.111 0.272 -0.399 0.209 0.278 RESID 91 (V): 0.263 -0.413 -0.800 0.428 -1.116 -0.209 RESID 92 (F): -1.271 -0.028 -0.931 -0.367 1.583 -1.006 RESID 93 (D): -3.670 -0.196 -0.137 -2.061 -1.301 0.194 RESID 94 (R): 0.047 -0.219 0.741 1.474 0.978 -0.573 RESID 95 (D): -3.371 0.003 1.172 -1.726 -1.058 0.370 RESID 96 (G): 0.063 ----- 0.202 1.134 ----- -0.063 RESID 97 (N): 1.449 -0.145 -0.634 -0.116 -1.618 0.192 RESID 98 (G): 6.171 ----- -0.109 0.220 ----- 2.998 RESID 99 (L): -1.859 0.190 0.076 -0.889 3.073 -0.224 RESID 100 (I): 3.640 0.061 -0.532 1.207 0.864 1.611 RESID 101 (S): 1.342 -0.067 -1.022 -2.902 2.679 0.590 RESID 102 (A): -0.681 -0.215 0.356 0.117 -0.487 0.216 RESID 103 (A): -1.668 -0.003 2.195 0.309 -0.093 -0.162 RESID 104 (E): 0.893 -0.075 -0.979 0.167 -0.481 -0.500 RESID 105 (L): -0.333 -0.144 -0.314 0.975 0.052 0.775 RESID 106 (R): -2.196 -0.247 0.776 1.371 0.438 0.957 RESID 107 (H): 0.464 -0.102 0.323 -0.045 1.368 -0.182 RESID 108 (V): 2.591 -0.342 1.285 1.943 1.372 1.107 RESID 109 (M): -4.892 0.070 0.584 -0.061 -0.589 0.917 RESID 110 (T): 0.676 -0.176 1.457 0.886 -0.136 0.006 RESID 111 (N): 3.477 -0.089 -0.846 0.686 -0.197 0.085 RESID 112 (L): -0.004 0.204 -0.692 -1.105 -1.544 -0.061 RESID 113 (G): -0.532 ----- 0.836 1.468 ----- 0.180 RESID 114 (E): 0.536 -0.151 -0.196 -0.984 -2.928 -0.286 RESID 115 (K): 0.335 -0.169 0.029 0.233 -1.137 0.056 RESID 116 (L): 0.118 0.234 1.322 -0.705 -0.616 -0.370 RESID 117 (T): -2.379 -0.053 0.415 -0.831 0.627 1.052 RESID 118 (D): -0.118 -0.017 0.738 0.556 -0.506 0.173 RESID 119 (D): -0.621 0.028 0.151 0.244 0.358 -0.268 RESID 120 (E): 1.776 -0.128 1.035 0.151 0.789 -0.573 RESID 121 (V): 1.548 -0.291 -0.931 1.384 -0.052 0.091 RESID 122 (D): -0.420 0.055 0.872 -0.479 -0.231 -0.298 RESID 123 (E): 0.806 -0.195 -0.916 0.501 -0.195 0.230 RESID 124 (M): 0.955 -0.158 0.235 0.136 0.515 0.091 RESID 125 (I): -2.240 -0.322 -0.942 1.010 0.201 0.018 RESID 126 (R): -2.502 0.063 1.202 -0.048 0.079 0.759 RESID 127 (E): -0.827 -0.157 -0.353 0.239 0.062 0.243 RESID 128 (A): -0.979 0.183 0.396 -1.259 1.546 -0.087 RESID 129 (D): -2.913 -0.360 -0.108 -0.859 0.253 -0.486 RESID 130 (I): 6.171 0.020 1.271 -0.230 0.079 0.548 RESID 131 (D): -1.347 -0.020 1.024 -0.260 -1.285 0.276 RESID 132 (G): 0.959 ----- 0.521 1.887 ----- -0.549 RESID 133 (D): 0.307 -0.024 2.822 -0.086 -0.858 0.351 RESID 134 (G): 9.732 ----- -1.024 0.800 ----- 1.868 RESID 135 (H): -2.023 -0.080 -0.195 1.069 2.173 0.413 RESID 136 (I): -0.818 1.045 0.469 -1.970 2.811 1.085 RESID 137 (N): 4.501 0.390 -1.119 -1.961 -2.449 1.347 RESID 138 (Y): -2.300 -0.291 -1.256 1.190 -0.428 -0.099 RESID 139 (E): 0.142 -0.217 1.445 -0.058 0.099 -0.777 RESID 140 (E): -0.021 -0.121 0.745 -0.851 0.329 0.249 RESID 141 (F): 3.454 -0.223 -0.807 0.142 0.263 0.640 RESID 142 (V): 3.620 -0.528 0.072 1.257 0.710 0.586 RESID 143 (R): -3.978 -0.105 0.361 0.227 0.179 -0.122 RESID 144 (M): -1.198 0.014 -0.451 -1.084 0.592 -0.041 RESID 145 (M): -2.206 0.047 0.461 -2.719 -1.164 0.402 RESID 146 (V): 0.426 -0.016 0.621 0.340 2.210 -0.052 RESID 147 (S): 1.950 -0.028 -0.195 -0.632 -0.007 -0.387 DATA CS_STAT_INFO N RMS: 2.469 ppm Count: 70 Average Difference: -0.231 +/- 2.476 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 76 Average Difference: 0.030 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.894 ppm Count: 71 Average Difference: -0.113 +/- 0.893 ppm DATA CS_STAT_INFO CA RMS: 1.045 ppm Count: 71 Average Difference: 0.029 +/- 1.052 ppm DATA CS_STAT_INFO CB RMS: 1.136 ppm Count: 66 Average Difference: -0.111 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 70 Average Difference: -0.229 +/- 0.655 ppm