For BMRB entry 25265: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 169 (E): N 123.017 123.017 120.675 2.342 RESID 169 (E): HA 4.218 4.218 3.872 0.346 RESID 169 (E): C 175.857 175.857 176.024 -0.167 RESID 169 (E): CA 56.438 56.438 55.821 0.617 RESID 169 (E): CB 30.555 30.555 29.439 1.116 RESID 169 (E): H 8.234 8.234 7.873 0.361 RESID 170 (R): N 121.590 121.590 119.734 1.856 RESID 170 (R): HA 4.221 4.221 4.198 0.023 RESID 170 (R): C 175.632 175.632 175.174 0.458 RESID 170 (R): CA 56.653 56.653 55.500 1.153 RESID 170 (R): CB 30.939 30.939 30.868 0.071 RESID 170 (R): H 8.360 8.360 7.725 0.635 RESID 171 (F): N 121.537 121.537 122.455 -0.918 RESID 171 (F): HA 4.692 4.692 4.598 0.094 RESID 171 (F): C 175.340 175.340 175.750 -0.410 RESID 171 (F): CA 57.515 57.515 57.841 -0.326 RESID 171 (F): CB 39.733 39.733 39.569 0.164 RESID 171 (F): H 8.364 8.364 8.459 -0.095 RESID 172 (I): N 123.567 123.567 126.672 -3.105 RESID 172 (I): HA 4.175 4.175 4.540 -0.365 RESID 172 (I): C 175.368 175.368 173.824 1.544 RESID 172 (I): CA 60.437 60.437 61.047 -0.610 RESID 172 (I): CB 39.111 39.111 39.990 -0.879 RESID 172 (I): H 8.357 8.357 8.544 -0.187 RESID 173 (R): N 126.630 126.630 127.332 -0.702 RESID 173 (R): HA 4.540 4.540 4.771 -0.231 RESID 173 (R): C 174.024 174.024 173.871 0.153 RESID 173 (R): CA 54.026 54.026 54.268 -0.242 RESID 173 (R): CB 30.177 30.177 29.039 1.138 RESID 173 (R): H 8.497 8.497 8.417 0.080 RESID 174 (P): HA 4.432 4.432 4.498 -0.066 RESID 174 (P): C 177.033 177.033 176.495 0.538 RESID 174 (P): CA 62.986 62.986 63.696 -0.710 RESID 174 (P): CB 32.146 32.146 32.757 -0.611 RESID 175 (M): N 121.354 121.354 117.708 3.646 RESID 175 (M): HA 4.433 4.433 4.623 -0.190 RESID 175 (M): C 176.909 176.909 174.927 1.982 RESID 175 (M): CA 55.790 55.790 55.562 0.228 RESID 175 (M): CB 32.922 32.922 33.753 -0.831 RESID 175 (M): H 8.624 8.624 8.108 0.516 RESID 176 (G): N 109.774 109.774 111.320 -1.546 RESID 176 (G): C 173.994 173.994 173.976 0.018 RESID 176 (G): CA 45.245 45.245 45.260 -0.015 RESID 176 (G): H 8.521 8.521 8.465 0.056 RESID 177 (L): N 120.972 120.972 118.048 2.924 RESID 177 (L): HA 4.299 4.299 4.391 -0.092 RESID 177 (L): C 178.027 178.027 178.053 -0.026 RESID 177 (L): CA 55.010 55.010 54.786 0.224 RESID 177 (L): CB 42.716 42.716 42.581 0.135 RESID 177 (L): H 8.188 8.188 7.558 0.630 RESID 178 (R): N 121.829 121.829 120.021 1.808 RESID 178 (R): HA 3.932 3.932 4.105 -0.173 RESID 178 (R): C 175.675 175.675 176.287 -0.612 RESID 178 (R): CA 57.426 57.426 57.740 -0.314 RESID 178 (R): CB 30.615 30.615 30.305 0.310 RESID 178 (R): H 8.676 8.676 8.639 0.037 RESID 179 (Y): N 115.195 115.195 116.711 -1.516 RESID 179 (Y): HA 4.660 4.660 4.517 0.143 RESID 179 (Y): C 174.647 174.647 174.754 -0.107 RESID 179 (Y): CA 56.794 56.794 57.452 -0.658 RESID 179 (Y): CB 40.680 40.680 40.430 0.250 RESID 179 (Y): H 7.149 7.149 7.856 -0.707 RESID 180 (K): N 118.411 118.411 124.127 -5.716 RESID 180 (K): HA 4.467 4.467 4.288 0.179 RESID 180 (K): C 177.159 177.159 175.554 1.605 RESID 180 (K): CA 56.282 56.282 56.463 -0.181 RESID 180 (K): CB 33.887 33.887 31.147 2.740 RESID 180 (K): H 8.749 8.749 7.977 0.772 RESID 181 (K): N 117.926 117.926 119.704 -1.778 RESID 181 (K): HA 5.144 5.144 5.224 -0.080 RESID 181 (K): C 173.760 173.760 174.591 -0.831 RESID 181 (K): CA 54.499 54.499 55.147 -0.648 RESID 181 (K): CB 37.030 37.030 37.188 -0.158 RESID 181 (K): H 7.934 7.934 8.106 -0.172 RESID 182 (A): N 121.012 121.012 123.162 -2.150 RESID 182 (A): HA 4.880 4.880 4.867 0.013 RESID 182 (A): C 175.287 175.287 175.146 0.141 RESID 182 (A): CA 49.657 49.657 50.670 -1.013 RESID 182 (A): CB 22.712 22.712 22.808 -0.096 RESID 182 (A): H 9.108 9.108 8.871 0.237 RESID 183 (N): N 120.384 120.384 120.433 -0.049 RESID 183 (N): HA 4.865 4.865 5.012 -0.147 RESID 183 (N): C 174.306 174.306 174.676 -0.370 RESID 183 (N): CA 52.808 52.808 52.369 0.439 RESID 183 (N): CB 37.769 37.769 38.495 -0.726 RESID 183 (N): H 9.303 9.303 8.548 0.755 RESID 184 (V): N 130.615 130.615 127.246 3.369 RESID 184 (V): HA 4.780 4.780 4.451 0.329 RESID 184 (V): C 174.479 174.479 175.768 -1.289 RESID 184 (V): CA 61.981 61.981 61.760 0.221 RESID 184 (V): CB 32.983 32.983 32.082 0.901 RESID 184 (V): H 9.681 9.681 8.961 0.720 RESID 185 (T): N 125.106 125.106 124.980 0.126 RESID 185 (T): HA 5.321 5.321 4.776 0.545 RESID 185 (T): C 173.324 173.324 173.333 -0.009 RESID 185 (T): CA 61.313 61.313 62.136 -0.823 RESID 185 (T): CB 71.082 71.082 69.567 1.515 RESID 185 (T): H 9.208 9.208 9.029 0.179 RESID 186 (H): N 130.325 130.325 127.142 3.183 RESID 186 (H): HA 4.313 4.313 4.962 -0.649 RESID 186 (H): C 175.745 175.745 174.523 1.222 RESID 186 (H): CA 54.197 54.197 54.213 -0.016 RESID 186 (H): CB 31.902 31.902 30.680 1.222 RESID 186 (H): H 9.248 9.248 9.278 -0.030 RESID 187 (P): HA 4.487 4.487 4.362 0.125 RESID 187 (P): C 177.240 177.240 177.694 -0.454 RESID 187 (P): CA 64.271 64.271 65.111 -0.840 RESID 187 (P): CB 31.891 31.891 31.920 -0.029 RESID 188 (T): N 114.479 114.479 112.965 1.514 RESID 188 (T): HA 4.510 4.510 4.176 0.334 RESID 188 (T): CA 63.550 63.550 65.356 -1.806 RESID 188 (T): CB 68.812 68.812 68.655 0.157 RESID 188 (T): H 8.812 8.812 8.405 0.407 RESID 189 (L): N 121.471 121.471 119.838 1.633 RESID 189 (L): HA 4.176 4.176 4.442 -0.266 RESID 189 (L): CA 55.220 55.220 54.958 0.262 RESID 189 (L): CB 42.949 42.949 42.511 0.438 RESID 189 (L): H 8.000 8.000 7.630 0.370 RESID 190 (N): N 114.729 114.729 117.154 -2.425 RESID 190 (N): HA 4.322 4.322 4.483 -0.161 RESID 190 (N): CA 54.349 54.349 54.263 0.086 RESID 190 (N): CB 36.868 36.868 37.575 -0.707 RESID 190 (N): H 8.439 8.439 8.069 0.370 RESID 191 (V): N 112.177 112.177 119.176 -6.999 RESID 191 (V): HA 4.657 4.657 4.448 0.209 RESID 191 (V): CA 59.835 59.835 61.371 -1.536 RESID 191 (V): CB 35.804 35.804 35.812 -0.008 RESID 191 (V): H 6.876 6.876 7.807 -0.931 RESID 192 (T): N 121.905 121.905 123.169 -1.264 RESID 192 (T): HA 5.592 5.592 5.288 0.304 RESID 192 (T): CA 61.990 61.990 60.130 1.860 RESID 192 (T): CB 70.701 70.701 69.389 1.312 RESID 192 (T): H 8.846 8.846 8.299 0.547 RESID 193 (V): N 123.840 123.840 127.936 -4.096 RESID 193 (V): HA 4.589 4.589 4.407 0.182 RESID 193 (V): C 174.017 174.017 174.170 -0.153 RESID 193 (V): CA 59.411 59.411 60.840 -1.429 RESID 193 (V): CB 35.872 35.872 35.869 0.003 RESID 193 (V): H 9.208 9.208 9.145 0.063 RESID 194 (Q): N 124.177 124.177 126.830 -2.653 RESID 194 (Q): HA 5.346 5.346 4.795 0.551 RESID 194 (Q): C 175.635 175.635 175.250 0.385 RESID 194 (Q): CA 55.482 55.482 56.008 -0.526 RESID 194 (Q): CB 29.928 29.928 29.156 0.772 RESID 194 (Q): H 8.734 8.734 8.687 0.047 RESID 195 (L): N 125.422 125.422 128.235 -2.813 RESID 195 (L): HA 5.256 5.256 4.857 0.399 RESID 195 (L): C 174.002 174.002 174.316 -0.314 RESID 195 (L): CA 51.352 51.352 51.684 -0.332 RESID 195 (L): CB 45.187 45.187 43.619 1.568 RESID 195 (L): H 9.093 9.093 8.598 0.495 RESID 196 (P): HA 4.778 4.778 4.896 -0.118 RESID 196 (P): C 176.333 176.333 176.242 0.091 RESID 196 (P): CA 62.654 62.654 62.252 0.402 RESID 196 (P): CB 33.095 33.095 32.225 0.870 RESID 197 (I): N 122.038 122.038 122.992 -0.954 RESID 197 (I): HA 4.103 4.103 4.044 0.059 RESID 197 (I): C 176.160 176.160 176.380 -0.220 RESID 197 (I): CA 62.084 62.084 59.136 2.948 RESID 197 (I): CB 39.113 39.113 36.421 2.692 RESID 197 (I): H 8.048 8.048 8.721 -0.673 RESID 198 (L): N 127.609 127.609 129.738 -2.129 RESID 198 (L): HA 4.469 4.469 4.188 0.281 RESID 198 (L): C 177.255 177.255 177.039 0.216 RESID 198 (L): CA 56.144 56.144 56.019 0.125 RESID 198 (L): CB 43.788 43.788 41.670 2.118 RESID 198 (L): H 9.379 9.379 8.168 1.211 RESID 199 (S): N 110.208 110.208 109.307 0.901 RESID 199 (S): HA 4.608 4.608 4.593 0.015 RESID 199 (S): C 172.068 172.068 172.164 -0.096 RESID 199 (S): CA 58.459 58.459 57.504 0.955 RESID 199 (S): CB 64.522 64.522 64.675 -0.153 RESID 199 (S): H 7.790 7.790 7.548 0.242 RESID 200 (V): N 119.417 119.417 119.720 -0.303 RESID 200 (V): HA 4.461 4.461 4.873 -0.412 RESID 200 (V): C 175.181 175.181 174.358 0.823 RESID 200 (V): CA 61.961 61.961 59.615 2.346 RESID 200 (V): CB 34.174 34.174 34.312 -0.138 RESID 200 (V): H 8.801 8.801 8.448 0.353 RESID 201 (K): N 128.363 128.363 124.894 3.469 RESID 201 (K): HA 4.285 4.285 4.692 -0.407 RESID 201 (K): C 176.327 176.327 176.080 0.247 RESID 201 (K): CA 56.231 56.231 54.591 1.640 RESID 201 (K): CB 33.008 33.008 34.840 -1.832 RESID 201 (K): H 8.792 8.792 8.978 -0.186 RESID 202 (K): N 124.034 124.034 123.516 0.518 RESID 202 (K): HA 4.277 4.277 4.095 0.182 RESID 202 (K): C 175.309 175.309 175.741 -0.432 RESID 202 (K): CA 56.737 56.737 56.913 -0.176 RESID 202 (K): CB 34.051 34.051 32.733 1.318 RESID 202 (K): H 8.459 8.459 8.583 -0.124 RESID 203 (N): N 124.113 124.113 122.629 1.484 RESID 203 (N): HA 5.122 5.122 4.751 0.371 RESID 203 (N): C 174.325 174.325 174.658 -0.333 RESID 203 (N): CA 50.724 50.724 52.048 -1.324 RESID 203 (N): CB 39.436 39.436 37.713 1.723 RESID 203 (N): H 8.807 8.807 8.564 0.243 RESID 204 (P): HA 4.338 4.338 4.301 0.037 RESID 204 (P): C 177.070 177.070 177.127 -0.057 RESID 204 (P): CA 64.056 64.056 64.630 -0.574 RESID 204 (P): CB 32.210 32.210 32.182 0.028 RESID 205 (S): N 113.405 113.405 111.500 1.905 RESID 205 (S): HA 4.409 4.409 4.402 0.007 RESID 205 (S): C 173.886 173.886 174.066 -0.180 RESID 205 (S): CA 59.106 59.106 58.048 1.058 RESID 205 (S): CB 63.490 63.490 63.918 -0.428 RESID 205 (S): H 8.208 8.208 7.822 0.386 RESID 206 (N): N 119.676 119.676 120.274 -0.598 RESID 206 (N): HA 4.991 4.991 4.511 0.480 RESID 206 (N): C 173.507 173.507 173.757 -0.250 RESID 206 (N): CB 39.013 39.013 37.994 1.019 RESID 206 (N): H 7.858 7.858 8.109 -0.251 RESID 207 (P): HA 4.468 4.468 4.279 0.189 RESID 207 (P): C 177.593 177.593 176.893 0.700 RESID 207 (P): CA 64.074 64.074 63.272 0.802 RESID 207 (P): CB 32.192 32.192 32.018 0.174 RESID 208 (L): N 119.718 119.718 120.881 -1.163 RESID 208 (L): HA 4.249 4.249 4.206 0.043 RESID 208 (L): C 177.857 177.857 177.139 0.718 RESID 208 (L): CA 56.117 56.117 54.732 1.385 RESID 208 (L): CB 41.737 41.737 42.151 -0.414 RESID 208 (L): H 8.262 8.262 7.459 0.803 RESID 209 (Y): N 118.906 118.906 127.132 -8.226 RESID 209 (Y): HA 4.579 4.579 4.509 0.070 RESID 209 (Y): C 176.746 176.746 175.421 1.325 RESID 209 (Y): CB 37.843 37.843 36.304 1.539 RESID 209 (Y): H 7.898 7.898 8.795 -0.897 RESID 210 (T): N 115.113 115.113 112.906 2.207 RESID 210 (T): HA 4.513 4.513 3.938 0.575 RESID 210 (T): C 175.002 175.002 174.609 0.393 RESID 210 (T): CA 63.531 63.531 63.559 -0.028 RESID 210 (T): CB 69.387 69.387 67.834 1.553 RESID 210 (T): H 7.913 7.913 8.020 -0.107 RESID 211 (Q): N 121.898 121.898 117.858 4.040 RESID 211 (Q): HA 4.259 4.259 4.115 0.144 RESID 211 (Q): C 176.295 176.295 176.708 -0.413 RESID 211 (Q): CA 56.469 56.469 57.086 -0.617 RESID 211 (Q): CB 29.197 29.197 28.734 0.463 RESID 211 (Q): H 8.260 8.260 8.261 -0.001 RESID 212 (L): N 120.746 120.746 115.944 4.802 RESID 212 (L): HA 4.304 4.304 4.070 0.234 RESID 212 (L): C 177.850 177.850 176.825 1.025 RESID 212 (L): CA 55.182 55.182 54.643 0.539 RESID 212 (L): CB 42.721 42.721 40.882 1.839 RESID 212 (L): H 8.188 8.188 8.085 0.103 RESID 213 (G): N 109.048 109.048 107.038 2.010 RESID 213 (G): C 173.603 173.603 173.365 0.238 RESID 213 (G): CA 45.704 45.704 45.582 0.122 RESID 213 (G): H 8.403 8.403 8.086 0.317 RESID 214 (V): N 118.773 118.773 115.934 2.839 RESID 214 (V): HA 4.072 4.072 4.423 -0.351 RESID 214 (V): C 175.476 175.476 174.909 0.567 RESID 214 (V): CA 62.328 62.328 60.328 2.000 RESID 214 (V): CB 32.775 32.775 34.713 -1.938 RESID 214 (V): H 7.664 7.664 7.705 -0.041 RESID 215 (L): N 125.164 125.164 121.481 3.683 RESID 215 (L): HA 4.501 4.501 4.406 0.095 RESID 215 (L): C 175.367 175.367 177.428 -2.061 RESID 215 (L): CA 54.124 54.124 54.583 -0.459 RESID 215 (L): CB 41.988 41.988 42.293 -0.305 RESID 215 (L): H 8.596 8.596 8.138 0.458 RESID 216 (T): N 111.230 111.230 110.981 0.249 RESID 216 (T): HA 4.747 4.747 4.544 0.203 RESID 216 (T): C 174.661 174.661 173.728 0.933 RESID 216 (T): CA 59.046 59.046 60.514 -1.468 RESID 216 (T): CB 72.100 72.100 70.482 1.618 RESID 216 (T): H 7.301 7.301 8.409 -1.108 RESID 217 (K): N 125.488 125.488 122.013 3.475 RESID 217 (K): HA 3.919 3.919 4.510 -0.591 RESID 217 (K): C 177.698 177.698 177.574 0.124 RESID 217 (K): CA 59.931 59.931 56.677 3.254 RESID 217 (K): CB 32.341 32.341 32.380 -0.039 RESID 217 (K): H 9.199 9.199 8.401 0.798 RESID 218 (G): N 115.540 115.540 112.522 3.018 RESID 218 (G): C 174.609 174.609 174.492 0.117 RESID 218 (G): CA 44.893 44.893 44.834 0.059 RESID 218 (G): H 8.911 8.911 9.066 -0.155 RESID 219 (T): N 119.730 119.730 117.595 2.135 RESID 219 (T): HA 4.214 4.214 4.336 -0.122 RESID 219 (T): C 172.870 172.870 174.521 -1.651 RESID 219 (T): CA 65.228 65.228 64.253 0.975 RESID 219 (T): CB 69.773 69.773 69.447 0.326 RESID 219 (T): H 8.284 8.284 7.415 0.869 RESID 220 (I): N 127.765 127.765 126.751 1.014 RESID 220 (I): HA 5.078 5.078 4.739 0.339 RESID 220 (I): C 175.269 175.269 175.180 0.089 RESID 220 (I): CA 59.781 59.781 59.695 0.086 RESID 220 (I): CB 37.135 37.135 37.526 -0.391 RESID 220 (I): H 9.105 9.105 7.936 1.169 RESID 221 (I): N 119.664 119.664 121.564 -1.900 RESID 221 (I): HA 5.130 5.130 5.115 0.015 RESID 221 (I): C 173.366 173.366 174.154 -0.788 RESID 221 (I): CA 58.756 58.756 58.633 0.123 RESID 221 (I): CB 41.040 41.040 42.569 -1.529 RESID 221 (I): H 9.396 9.396 9.222 0.174 RESID 222 (E): N 124.036 124.036 123.021 1.015 RESID 222 (E): HA 5.224 5.224 4.829 0.395 RESID 222 (E): C 176.422 176.422 175.146 1.276 RESID 222 (E): CA 53.934 53.934 54.689 -0.755 RESID 222 (E): CB 31.947 31.947 32.101 -0.154 RESID 222 (E): H 8.925 8.925 8.899 0.026 RESID 223 (V): N 120.364 120.364 121.096 -0.732 RESID 223 (V): HA 5.241 5.241 4.504 0.737 RESID 223 (V): C 174.299 174.299 173.331 0.968 RESID 223 (V): CA 58.105 58.105 59.050 -0.945 RESID 223 (V): CB 34.749 34.749 35.405 -0.656 RESID 223 (V): H 9.263 9.263 8.918 0.345 RESID 224 (N): N 117.075 117.075 120.515 -3.440 RESID 224 (N): HA 4.823 4.823 4.693 0.130 RESID 224 (N): C 175.775 175.775 174.410 1.365 RESID 224 (N): CA 51.676 51.676 52.291 -0.615 RESID 224 (N): CB 38.253 38.253 39.629 -1.376 RESID 224 (N): H 8.145 8.145 8.870 -0.725 RESID 225 (V): N 118.114 118.114 129.102 -10.988 RESID 225 (V): HA 4.208 4.208 4.179 0.029 RESID 225 (V): C 176.503 176.503 174.173 2.330 RESID 225 (V): CA 61.270 61.270 61.249 0.021 RESID 225 (V): CB 31.535 31.535 30.851 0.684 RESID 225 (V): H 8.061 8.061 8.111 -0.050 RESID 226 (S): N 117.767 117.767 123.155 -5.388 RESID 226 (S): HA 4.106 4.106 4.591 -0.485 RESID 226 (S): CB 63.326 63.326 64.966 -1.640 RESID 226 (S): H 8.288 8.288 8.477 -0.189 RESID 227 (D): HA 4.592 4.592 4.577 0.015 RESID 227 (D): C 176.461 176.461 177.376 -0.915 RESID 227 (D): CA 54.798 54.798 54.814 -0.016 RESID 227 (D): CB 40.675 40.675 40.716 -0.041 RESID 227 (D): H 8.328 8.328 7.873 0.455 RESID 228 (L): N 120.955 120.955 119.435 1.520 RESID 228 (L): HA 4.067 4.067 4.098 -0.031 RESID 228 (L): C 178.213 178.213 178.533 -0.320 RESID 228 (L): CA 55.586 55.586 56.339 -0.753 RESID 228 (L): CB 41.627 41.627 42.180 -0.553 RESID 228 (L): H 7.899 7.899 7.715 0.184 RESID 229 (G): N 107.780 107.780 107.798 -0.018 RESID 229 (G): C 173.938 173.938 175.630 -1.692 RESID 229 (G): CA 45.781 45.781 45.615 0.166 RESID 229 (G): H 8.260 8.260 7.950 0.310 RESID 230 (I): N 119.892 119.892 116.364 3.528 RESID 230 (I): HA 4.195 4.195 4.039 0.156 RESID 230 (I): C 176.126 176.126 176.161 -0.035 RESID 230 (I): CA 61.273 61.273 62.102 -0.829 RESID 230 (I): CB 39.055 39.055 38.123 0.932 RESID 230 (I): H 8.002 8.002 7.378 0.624 RESID 231 (V): N 124.417 124.417 118.854 5.563 RESID 231 (V): HA 4.128 4.128 3.813 0.315 RESID 231 (V): C 176.584 176.584 175.416 1.168 RESID 231 (V): CA 63.079 63.079 62.825 0.254 RESID 231 (V): CB 32.462 32.462 30.811 1.651 RESID 231 (V): H 8.356 8.356 7.945 0.411 RESID 232 (T): N 117.583 117.583 114.616 2.967 RESID 232 (T): HA 4.448 4.448 4.460 -0.012 RESID 232 (T): C 175.049 175.049 174.323 0.726 RESID 232 (T): CA 61.668 61.668 62.139 -0.471 RESID 232 (T): CB 70.458 70.458 69.137 1.321 RESID 232 (T): H 8.227 8.227 8.248 -0.021 RESID 233 (A): N 124.447 124.447 123.769 0.678 RESID 233 (A): HA 4.307 4.307 4.762 -0.455 RESID 233 (A): C 178.159 178.159 176.627 1.532 RESID 233 (A): CA 53.632 53.632 51.665 1.967 RESID 233 (A): CB 18.917 18.917 19.311 -0.395 RESID 233 (A): H 8.526 8.526 7.878 0.648 RESID 234 (S): N 112.507 112.507 112.928 -0.421 RESID 234 (S): HA 4.428 4.428 4.149 0.279 RESID 234 (S): C 175.019 175.019 175.035 -0.016 RESID 234 (S): CA 58.865 58.865 59.485 -0.620 RESID 234 (S): CB 63.512 63.512 62.587 0.925 RESID 234 (S): H 8.218 8.218 8.632 -0.414 RESID 235 (G): N 110.835 110.835 107.335 3.500 RESID 235 (G): C 173.963 173.963 175.527 -1.564 RESID 235 (G): CA 45.331 45.331 45.545 -0.214 RESID 235 (G): H 8.220 8.220 8.318 -0.098 RESID 236 (K): N 120.718 120.718 119.646 1.072 RESID 236 (K): HA 4.459 4.459 4.184 0.275 RESID 236 (K): C 176.376 176.376 177.059 -0.683 RESID 236 (K): CA 56.306 56.306 58.315 -2.009 RESID 236 (K): CB 33.055 33.055 32.305 0.750 RESID 236 (K): H 8.236 8.236 8.018 0.218 RESID 237 (I): N 121.996 121.996 111.503 10.493 RESID 237 (I): HA 4.260 4.260 4.453 -0.193 RESID 237 (I): C 175.363 175.363 175.760 -0.397 RESID 237 (I): CA 60.337 60.337 59.707 0.630 RESID 237 (I): CB 38.979 38.979 37.839 1.140 RESID 237 (I): H 8.219 8.219 7.481 0.738 RESID 238 (A): N 128.866 128.866 126.139 2.727 RESID 238 (A): HA 4.551 4.551 4.652 -0.101 RESID 238 (A): C 178.539 178.539 176.866 1.673 RESID 238 (A): CA 52.152 52.152 52.407 -0.255 RESID 238 (A): CB 19.485 19.485 18.687 0.798 RESID 238 (A): H 8.666 8.666 7.494 1.172 RESID 239 (W): N 125.192 125.192 126.172 -0.980 RESID 239 (W): HA 4.553 4.553 4.576 -0.023 RESID 239 (W): C 176.067 176.067 174.068 1.999 RESID 239 (W): CA 58.255 58.255 56.869 1.386 RESID 239 (W): CB 29.110 29.110 31.683 -2.573 RESID 239 (W): H 8.919 8.919 7.961 0.958 RESID 240 (G): N 110.297 110.297 111.442 -1.145 RESID 240 (G): CA 44.765 44.765 44.443 0.322 RESID 240 (G): H 7.861 7.861 7.691 0.170 RESID 241 (R): HA 5.449 5.449 4.609 0.840 RESID 242 (Y): N 115.177 115.177 119.347 -4.170 RESID 242 (Y): HA 5.856 5.856 5.571 0.285 RESID 242 (Y): C 175.079 175.079 175.352 -0.273 RESID 242 (Y): CA 56.324 56.324 57.142 -0.817 RESID 242 (Y): CB 41.276 41.276 40.274 1.002 RESID 242 (Y): H 7.157 7.157 8.703 -1.546 RESID 243 (A): N 123.753 123.753 124.025 -0.272 RESID 243 (A): HA 5.180 5.180 5.071 0.109 RESID 243 (A): C 173.394 173.394 175.425 -2.031 RESID 243 (A): CA 50.169 50.169 49.720 0.449 RESID 243 (A): CB 24.353 24.353 22.647 1.706 RESID 243 (A): H 9.561 9.561 8.950 0.611 RESID 244 (Q): N 121.500 121.500 119.335 2.165 RESID 244 (Q): HA 5.176 5.176 5.496 -0.320 RESID 244 (Q): C 175.512 175.512 175.782 -0.270 RESID 244 (Q): CA 53.952 53.952 53.617 0.335 RESID 244 (Q): CB 32.242 32.242 31.369 0.873 RESID 244 (Q): H 9.210 9.210 8.784 0.426 RESID 245 (I): N 127.583 127.583 125.613 1.970 RESID 245 (I): HA 4.438 4.438 4.506 -0.068 RESID 245 (I): C 178.905 178.905 175.626 3.279 RESID 245 (I): CA 64.004 64.004 60.160 3.844 RESID 245 (I): CB 37.597 37.597 37.293 0.304 RESID 245 (I): H 9.191 9.191 9.068 0.123 RESID 246 (T): N 120.784 120.784 122.468 -1.684 RESID 246 (T): HA 4.449 4.449 4.625 -0.175 RESID 246 (T): C 173.716 173.716 172.766 0.950 RESID 246 (T): CA 61.873 61.873 59.992 1.881 RESID 246 (T): CB 70.087 70.087 69.778 0.309 RESID 246 (T): H 9.423 9.423 9.015 0.408 RESID 247 (N): N 125.130 125.130 127.112 -1.982 RESID 247 (N): HA 5.081 5.081 4.713 0.368 RESID 247 (N): C 170.873 170.873 174.422 -3.549 RESID 247 (N): CA 51.058 51.058 53.901 -2.843 RESID 247 (N): CB 39.295 39.295 39.156 0.139 RESID 247 (N): H 8.137 8.137 8.619 -0.482 RESID 248 (N): N 113.422 113.422 122.426 -9.004 RESID 248 (N): HA 5.454 5.454 5.186 0.268 RESID 248 (N): C 173.800 173.800 174.038 -0.238 RESID 248 (N): CA 50.069 50.069 51.252 -1.183 RESID 248 (N): CB 39.193 39.193 39.312 -0.119 RESID 248 (N): H 8.056 8.056 9.200 -1.144 RESID 249 (P): HA 4.409 4.409 4.431 -0.022 RESID 249 (P): C 177.834 177.834 178.250 -0.416 RESID 249 (P): CA 65.750 65.750 64.716 1.034 RESID 249 (P): CB 32.889 32.889 32.031 0.858 RESID 250 (E): N 115.320 115.320 118.555 -3.235 RESID 250 (E): HA 4.202 4.202 4.207 -0.005 RESID 250 (E): C 177.711 177.711 177.523 0.188 RESID 250 (E): CA 58.733 58.733 58.212 0.521 RESID 250 (E): CB 29.012 29.012 29.344 -0.332 RESID 250 (E): H 9.024 9.024 8.784 0.240 RESID 251 (N): N 115.277 115.277 117.127 -1.850 RESID 251 (N): HA 4.824 4.824 4.726 0.098 RESID 251 (N): C 176.589 176.589 176.419 0.170 RESID 251 (N): CA 54.412 54.412 54.765 -0.353 RESID 251 (N): CB 40.176 40.176 39.873 0.303 RESID 251 (N): H 7.607 7.607 7.623 -0.016 RESID 252 (D): N 117.480 117.480 117.583 -0.103 RESID 252 (D): HA 4.624 4.624 4.778 -0.154 RESID 252 (D): C 177.836 177.836 177.239 0.597 RESID 252 (D): CA 55.792 55.792 55.778 0.014 RESID 252 (D): CB 42.149 42.149 42.671 -0.522 RESID 252 (D): H 8.071 8.071 8.412 -0.341 RESID 253 (G): N 108.124 108.124 108.453 -0.329 RESID 253 (G): C 172.696 172.696 173.913 -1.217 RESID 253 (G): CA 46.109 46.109 45.852 0.257 RESID 253 (G): H 8.532 8.532 8.208 0.324 RESID 254 (C): N 110.686 110.686 117.621 -6.935 RESID 254 (C): HA 4.377 4.377 4.746 -0.369 RESID 254 (C): C 171.564 171.564 173.412 -1.848 RESID 254 (C): CA 54.893 54.893 56.943 -2.050 RESID 254 (C): CB 29.976 29.976 31.274 -1.298 RESID 254 (C): H 7.396 7.396 7.485 -0.089 RESID 255 (V): N 120.342 120.342 121.585 -1.243 RESID 255 (V): HA 4.073 4.073 4.265 -0.192 RESID 255 (V): C 173.260 173.260 175.120 -1.860 RESID 255 (V): CA 62.205 62.205 63.118 -0.913 RESID 255 (V): CB 33.342 33.342 31.576 1.766 RESID 255 (V): H 9.075 9.075 8.680 0.395 RESID 256 (N): N 125.659 125.659 126.417 -0.758 RESID 256 (N): HA 5.524 5.524 5.237 0.287 RESID 256 (N): C 174.084 174.084 173.743 0.341 RESID 256 (N): CA 50.789 50.789 52.409 -1.620 RESID 256 (N): CB 39.608 39.608 41.804 -2.196 RESID 256 (N): H 8.588 8.588 8.138 0.450 RESID 257 (A): N 123.453 123.453 123.104 0.349 RESID 257 (A): HA 5.336 5.336 5.390 -0.054 RESID 257 (A): C 173.777 173.777 174.748 -0.971 RESID 257 (A): CA 50.698 50.698 50.288 0.410 RESID 257 (A): CB 24.179 24.179 23.082 1.097 RESID 257 (A): H 8.966 8.966 9.107 -0.141 RESID 258 (V): N 120.758 120.758 122.108 -1.350 RESID 258 (V): HA 5.036 5.036 4.740 0.296 RESID 258 (V): CA 58.376 58.376 59.794 -1.418 RESID 258 (V): CB 34.600 34.600 36.579 -1.979 RESID 258 (V): H 8.959 8.959 8.781 0.178 RESID 259 (L): N 130.103 130.103 129.975 0.128 RESID 259 (L): HA 3.949 3.949 4.646 -0.697 RESID 259 (L): C 176.255 176.255 175.668 0.587 RESID 259 (L): CA 55.787 55.787 53.311 2.476 RESID 259 (L): CB 44.138 44.138 43.686 0.452 RESID 259 (L): H 8.540 8.540 7.883 0.657 RESID 260 (L): N 125.895 125.895 127.881 -1.986 RESID 260 (L): HA 4.384 4.384 4.709 -0.325 RESID 260 (L): C 176.602 176.602 175.949 0.653 RESID 260 (L): CA 55.241 55.241 54.662 0.579 RESID 260 (L): CB 40.474 40.474 41.780 -1.306 RESID 260 (L): H 8.361 8.361 8.299 0.062 N HA C CA CB H RESID 170 (R): 1.856 0.023 0.458 1.153 0.071 0.635 RESID 171 (F): -0.918 0.094 -0.410 -0.326 0.164 -0.095 RESID 172 (I): -3.105 -0.365 1.544 -0.610 -0.879 -0.187 RESID 173 (R): -0.702 -0.231 0.153 -0.242 1.138 0.080 RESID 174 (P): ----- -0.066 0.538 -0.710 -0.611 ----- RESID 175 (M): 3.646 -0.190 1.982 0.228 -0.831 0.516 RESID 176 (G): -1.546 ----- 0.018 -0.015 ----- 0.056 RESID 177 (L): 2.924 -0.092 -0.026 0.224 0.135 0.630 RESID 178 (R): 1.808 -0.173 -0.612 -0.314 0.310 0.037 RESID 179 (Y): -1.516 0.143 -0.107 -0.658 0.250 -0.707 RESID 180 (K): -5.716 0.179 1.605 -0.181 2.740 0.772 RESID 181 (K): -1.778 -0.080 -0.831 -0.648 -0.158 -0.172 RESID 182 (A): -2.150 0.013 0.141 -1.013 -0.096 0.237 RESID 183 (N): -0.049 -0.147 -0.370 0.439 -0.726 0.755 RESID 184 (V): 3.369 0.329 -1.289 0.221 0.901 0.720 RESID 185 (T): 0.126 0.545 -0.009 -0.823 1.515 0.179 RESID 186 (H): 3.183 -0.649 1.222 -0.016 1.222 -0.030 RESID 187 (P): ----- 0.125 -0.454 -0.840 -0.029 ----- RESID 188 (T): 1.514 0.334 ----- -1.806 0.157 0.407 RESID 189 (L): 1.633 -0.266 ----- 0.262 0.438 0.370 RESID 190 (N): -2.425 -0.161 ----- 0.086 -0.707 0.370 RESID 191 (V): -6.999 0.209 ----- -1.536 -0.008 -0.931 RESID 192 (T): -1.264 0.304 ----- 1.860 1.312 0.547 RESID 193 (V): -4.096 0.182 -0.153 -1.429 0.003 0.063 RESID 194 (Q): -2.653 0.551 0.385 -0.526 0.772 0.047 RESID 195 (L): -2.813 0.399 -0.314 -0.332 1.568 0.495 RESID 196 (P): ----- -0.118 0.091 0.402 0.870 ----- RESID 197 (I): -0.954 0.059 -0.220 2.948 2.692 -0.673 RESID 198 (L): -2.129 0.281 0.216 0.125 2.118 1.211 RESID 199 (S): 0.901 0.015 -0.096 0.955 -0.153 0.242 RESID 200 (V): -0.303 -0.412 0.823 2.346 -0.138 0.353 RESID 201 (K): 3.469 -0.407 0.247 1.640 -1.832 -0.186 RESID 202 (K): 0.518 0.182 -0.432 -0.176 1.318 -0.124 RESID 203 (N): 1.484 0.371 -0.333 -1.324 1.723 0.243 RESID 204 (P): ----- 0.037 -0.057 -0.574 0.028 ----- RESID 205 (S): 1.905 0.007 -0.180 1.058 -0.428 0.386 RESID 206 (N): -0.598 0.480 -0.250 ----- 1.019 -0.251 RESID 207 (P): ----- 0.189 0.700 0.802 0.174 ----- RESID 208 (L): -1.163 0.043 0.718 1.385 -0.414 0.803 RESID 209 (Y): -8.226 0.070 1.325 ----- 1.539 -0.897 RESID 210 (T): 2.207 0.575 0.393 -0.028 1.553 -0.107 RESID 211 (Q): 4.040 0.144 -0.413 -0.617 0.463 -0.001 RESID 212 (L): 4.802 0.234 1.025 0.539 1.839 0.103 RESID 213 (G): 2.010 ----- 0.238 0.122 ----- 0.317 RESID 214 (V): 2.839 -0.351 0.567 2.000 -1.938 -0.041 RESID 215 (L): 3.683 0.095 -2.061 -0.459 -0.305 0.458 RESID 216 (T): 0.249 0.203 0.933 -1.468 1.618 -1.108 RESID 217 (K): 3.475 -0.591 0.124 3.254 -0.039 0.798 RESID 218 (G): 3.018 ----- 0.117 0.059 ----- -0.155 RESID 219 (T): 2.135 -0.122 -1.651 0.975 0.326 0.869 RESID 220 (I): 1.014 0.339 0.089 0.086 -0.391 1.169 RESID 221 (I): -1.900 0.015 -0.788 0.123 -1.529 0.174 RESID 222 (E): 1.015 0.395 1.276 -0.755 -0.154 0.026 RESID 223 (V): -0.732 0.737 0.968 -0.945 -0.656 0.345 RESID 224 (N): -3.440 0.130 1.365 -0.615 -1.376 -0.725 RESID 225 (V): -10.988 0.029 2.330 0.021 0.684 -0.050 RESID 226 (S): -5.388 -0.485 ----- ----- -1.640 -0.189 RESID 227 (D): ----- 0.015 -0.915 -0.016 -0.041 0.455 RESID 228 (L): 1.520 -0.031 -0.320 -0.753 -0.553 0.184 RESID 229 (G): -0.018 ----- -1.692 0.166 ----- 0.310 RESID 230 (I): 3.528 0.156 -0.035 -0.829 0.932 0.624 RESID 231 (V): 5.563 0.315 1.168 0.254 1.651 0.411 RESID 232 (T): 2.967 -0.012 0.726 -0.471 1.321 -0.021 RESID 233 (A): 0.678 -0.455 1.532 1.967 -0.395 0.648 RESID 234 (S): -0.421 0.279 -0.016 -0.620 0.925 -0.414 RESID 235 (G): 3.500 ----- -1.564 -0.214 ----- -0.098 RESID 236 (K): 1.072 0.275 -0.683 -2.009 0.750 0.218 RESID 237 (I): 10.493 -0.193 -0.397 0.630 1.140 0.738 RESID 238 (A): 2.727 -0.101 1.673 -0.255 0.798 1.172 RESID 239 (W): -0.980 -0.023 1.999 1.386 -2.573 0.958 RESID 240 (G): -1.145 ----- ----- 0.322 ----- 0.170 RESID 241 (R): ----- 0.840 ----- ----- ----- ----- RESID 242 (Y): -4.170 0.285 -0.273 -0.817 1.002 -1.546 RESID 243 (A): -0.272 0.109 -2.031 0.449 1.706 0.611 RESID 244 (Q): 2.165 -0.320 -0.270 0.335 0.873 0.426 RESID 245 (I): 1.970 -0.068 3.279 3.844 0.304 0.123 RESID 246 (T): -1.684 -0.175 0.950 1.881 0.309 0.408 RESID 247 (N): -1.982 0.368 -3.549 -2.843 0.139 -0.482 RESID 248 (N): -9.004 0.268 -0.238 -1.183 -0.119 -1.144 RESID 249 (P): ----- -0.022 -0.416 1.034 0.858 ----- RESID 250 (E): -3.235 -0.005 0.188 0.521 -0.332 0.240 RESID 251 (N): -1.850 0.098 0.170 -0.353 0.303 -0.016 RESID 252 (D): -0.103 -0.154 0.597 0.014 -0.522 -0.341 RESID 253 (G): -0.329 ----- -1.217 0.257 ----- 0.324 RESID 254 (C): -6.935 -0.369 -1.848 -2.050 -1.298 -0.089 RESID 255 (V): -1.243 -0.192 -1.860 -0.913 1.766 0.395 RESID 256 (N): -0.758 0.287 0.341 -1.620 -2.196 0.450 RESID 257 (A): 0.349 -0.054 -0.971 0.410 1.097 -0.141 RESID 258 (V): -1.350 0.296 ----- -1.418 -1.979 0.178 RESID 259 (L): 0.128 -0.697 0.587 2.476 0.452 0.657 RESID 260 (L): -1.986 -0.325 0.653 0.579 -1.306 0.062 DATA CS_STAT_INFO N RMS: 3.335 ppm Count: 84 Average Difference: 0.157 +/- 3.352 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 99 Average Difference: -0.077 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.075 ppm Count: 83 Average Difference: -0.072 +/- 1.079 ppm DATA CS_STAT_INFO CA RMS: 1.174 ppm Count: 88 Average Difference: -0.058 +/- 1.179 ppm DATA CS_STAT_INFO CB RMS: 1.125 ppm Count: 84 Average Difference: -0.259 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 85 Average Difference: -0.160 +/- 0.516 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 169 (E): N 123.017 123.017 121.482 1.535 RESID 169 (E): HA 4.218 4.218 4.185 0.033 RESID 169 (E): C 175.857 175.857 177.752 -1.895 RESID 169 (E): CA 56.438 56.438 57.914 -1.476 RESID 169 (E): CB 30.555 30.555 29.524 1.030 RESID 169 (E): H 8.234 8.234 8.418 -0.184 RESID 170 (R): N 121.590 121.590 118.297 3.293 RESID 170 (R): HA 4.221 4.221 4.362 -0.141 RESID 170 (R): C 175.632 175.632 177.628 -1.996 RESID 170 (R): CA 56.653 56.653 56.842 -0.189 RESID 170 (R): CB 30.939 30.939 30.169 0.770 RESID 170 (R): H 8.360 8.360 8.341 0.019 RESID 171 (F): N 121.537 121.537 115.576 5.961 RESID 171 (F): HA 4.692 4.692 4.118 0.574 RESID 171 (F): C 175.340 175.340 174.283 1.057 RESID 171 (F): CA 57.515 57.515 59.946 -2.431 RESID 171 (F): CB 39.733 39.733 37.852 1.881 RESID 171 (F): H 8.364 8.364 8.013 0.351 RESID 172 (I): N 123.567 123.567 122.297 1.270 RESID 172 (I): HA 4.175 4.175 4.241 -0.066 RESID 172 (I): C 175.368 175.368 174.465 0.903 RESID 172 (I): CA 60.437 60.437 61.259 -0.822 RESID 172 (I): CB 39.111 39.111 38.806 0.305 RESID 172 (I): H 8.357 8.357 8.129 0.228 RESID 173 (R): N 126.630 126.630 126.580 0.050 RESID 173 (R): HA 4.540 4.540 4.754 -0.214 RESID 173 (R): C 174.024 174.024 173.940 0.084 RESID 173 (R): CA 54.026 54.026 53.253 0.773 RESID 173 (R): CB 30.177 30.177 30.515 -0.338 RESID 173 (R): H 8.497 8.497 7.960 0.537 RESID 174 (P): HA 4.432 4.432 4.384 0.048 RESID 174 (P): C 177.033 177.033 176.845 0.188 RESID 174 (P): CA 62.986 62.986 64.286 -1.300 RESID 174 (P): CB 32.146 32.146 32.271 -0.125 RESID 175 (M): N 121.354 121.354 111.457 9.897 RESID 175 (M): HA 4.433 4.433 4.653 -0.220 RESID 175 (M): C 176.909 176.909 175.538 1.371 RESID 175 (M): CA 55.790 55.790 54.862 0.928 RESID 175 (M): CB 32.922 32.922 33.603 -0.681 RESID 175 (M): H 8.624 8.624 8.109 0.515 RESID 176 (G): N 109.774 109.774 109.088 0.686 RESID 176 (G): C 173.994 173.994 174.589 -0.595 RESID 176 (G): CA 45.245 45.245 45.835 -0.590 RESID 176 (G): H 8.521 8.521 8.176 0.345 RESID 177 (L): N 120.972 120.972 115.283 5.689 RESID 177 (L): HA 4.299 4.299 4.449 -0.150 RESID 177 (L): C 178.027 178.027 177.326 0.701 RESID 177 (L): CA 55.010 55.010 53.507 1.503 RESID 177 (L): CB 42.716 42.716 41.958 0.758 RESID 177 (L): H 8.188 8.188 7.369 0.819 RESID 178 (R): N 121.829 121.829 119.570 2.259 RESID 178 (R): HA 3.932 3.932 3.801 0.131 RESID 178 (R): C 175.675 175.675 175.463 0.212 RESID 178 (R): CA 57.426 57.426 57.492 -0.066 RESID 178 (R): CB 30.615 30.615 30.223 0.393 RESID 178 (R): H 8.676 8.676 8.476 0.200 RESID 179 (Y): N 115.195 115.195 116.572 -1.377 RESID 179 (Y): HA 4.660 4.660 4.586 0.074 RESID 179 (Y): C 174.647 174.647 175.098 -0.451 RESID 179 (Y): CA 56.794 56.794 56.907 -0.113 RESID 179 (Y): CB 40.680 40.680 42.022 -1.342 RESID 179 (Y): H 7.149 7.149 7.781 -0.632 RESID 180 (K): N 118.411 118.411 120.605 -2.194 RESID 180 (K): HA 4.467 4.467 4.471 -0.004 RESID 180 (K): C 177.159 177.159 175.579 1.580 RESID 180 (K): CA 56.282 56.282 55.188 1.094 RESID 180 (K): CB 33.887 33.887 32.114 1.773 RESID 180 (K): H 8.749 8.749 8.731 0.018 RESID 181 (K): N 117.926 117.926 119.178 -1.252 RESID 181 (K): HA 5.144 5.144 4.955 0.189 RESID 181 (K): C 173.760 173.760 174.849 -1.089 RESID 181 (K): CA 54.499 54.499 55.032 -0.533 RESID 181 (K): CB 37.030 37.030 35.659 1.371 RESID 181 (K): H 7.934 7.934 7.722 0.212 RESID 182 (A): N 121.012 121.012 123.683 -2.671 RESID 182 (A): HA 4.880 4.880 5.005 -0.125 RESID 182 (A): C 175.287 175.287 175.606 -0.319 RESID 182 (A): CA 49.657 49.657 49.882 -0.225 RESID 182 (A): CB 22.712 22.712 22.840 -0.129 RESID 182 (A): H 9.108 9.108 8.961 0.147 RESID 183 (N): N 120.384 120.384 120.421 -0.037 RESID 183 (N): HA 4.865 4.865 4.973 -0.108 RESID 183 (N): C 174.306 174.306 174.722 -0.416 RESID 183 (N): CA 52.808 52.808 52.399 0.409 RESID 183 (N): CB 37.769 37.769 38.178 -0.409 RESID 183 (N): H 9.303 9.303 8.599 0.704 RESID 184 (V): N 130.615 130.615 127.034 3.581 RESID 184 (V): HA 4.780 4.780 4.515 0.265 RESID 184 (V): C 174.479 174.479 175.613 -1.134 RESID 184 (V): CA 61.981 61.981 62.186 -0.205 RESID 184 (V): CB 32.983 32.983 32.415 0.568 RESID 184 (V): H 9.681 9.681 8.864 0.817 RESID 185 (T): N 125.106 125.106 124.590 0.516 RESID 185 (T): HA 5.321 5.321 5.365 -0.044 RESID 185 (T): C 173.324 173.324 173.725 -0.401 RESID 185 (T): CA 61.313 61.313 61.103 0.210 RESID 185 (T): CB 71.082 71.082 70.687 0.395 RESID 185 (T): H 9.208 9.208 9.003 0.205 RESID 186 (H): N 130.325 130.325 126.224 4.101 RESID 186 (H): HA 4.313 4.313 5.024 -0.711 RESID 186 (H): C 175.745 175.745 174.559 1.186 RESID 186 (H): CA 54.197 54.197 53.055 1.142 RESID 186 (H): CB 31.902 31.902 31.716 0.186 RESID 186 (H): H 9.248 9.248 8.344 0.904 RESID 187 (P): HA 4.487 4.487 4.302 0.185 RESID 187 (P): C 177.240 177.240 177.384 -0.144 RESID 187 (P): CA 64.271 64.271 65.402 -1.131 RESID 187 (P): CB 31.891 31.891 31.781 0.110 RESID 188 (T): N 114.479 114.479 110.251 4.228 RESID 188 (T): HA 4.510 4.510 4.253 0.257 RESID 188 (T): CA 63.550 63.550 64.132 -0.582 RESID 188 (T): CB 68.812 68.812 69.044 -0.232 RESID 188 (T): H 8.812 8.812 8.078 0.734 RESID 189 (L): N 121.471 121.471 120.670 0.801 RESID 189 (L): HA 4.176 4.176 4.482 -0.306 RESID 189 (L): CA 55.220 55.220 55.030 0.190 RESID 189 (L): CB 42.949 42.949 43.052 -0.103 RESID 189 (L): H 8.000 8.000 7.533 0.467 RESID 190 (N): N 114.729 114.729 117.783 -3.054 RESID 190 (N): HA 4.322 4.322 4.385 -0.063 RESID 190 (N): CA 54.349 54.349 54.248 0.101 RESID 190 (N): CB 36.868 36.868 37.988 -1.120 RESID 190 (N): H 8.439 8.439 8.385 0.054 RESID 191 (V): N 112.177 112.177 118.663 -6.486 RESID 191 (V): HA 4.657 4.657 4.390 0.267 RESID 191 (V): CA 59.835 59.835 60.513 -0.678 RESID 191 (V): CB 35.804 35.804 35.824 -0.020 RESID 191 (V): H 6.876 6.876 7.357 -0.481 RESID 192 (T): N 121.905 121.905 123.630 -1.725 RESID 192 (T): HA 5.592 5.592 5.037 0.555 RESID 192 (T): CA 61.990 61.990 61.576 0.414 RESID 192 (T): CB 70.701 70.701 69.811 0.890 RESID 192 (T): H 8.846 8.846 8.377 0.469 RESID 193 (V): N 123.840 123.840 126.858 -3.018 RESID 193 (V): HA 4.589 4.589 4.329 0.260 RESID 193 (V): C 174.017 174.017 174.045 -0.028 RESID 193 (V): CA 59.411 59.411 60.358 -0.947 RESID 193 (V): CB 35.872 35.872 35.757 0.115 RESID 193 (V): H 9.208 9.208 8.976 0.232 RESID 194 (Q): N 124.177 124.177 125.691 -1.514 RESID 194 (Q): HA 5.346 5.346 4.899 0.447 RESID 194 (Q): C 175.635 175.635 174.975 0.660 RESID 194 (Q): CA 55.482 55.482 55.760 -0.278 RESID 194 (Q): CB 29.928 29.928 29.268 0.660 RESID 194 (Q): H 8.734 8.734 8.545 0.189 RESID 195 (L): N 125.422 125.422 128.225 -2.803 RESID 195 (L): HA 5.256 5.256 4.954 0.302 RESID 195 (L): C 174.002 174.002 174.193 -0.191 RESID 195 (L): CA 51.352 51.352 50.892 0.460 RESID 195 (L): CB 45.187 45.187 43.640 1.547 RESID 195 (L): H 9.093 9.093 8.761 0.332 RESID 196 (P): HA 4.778 4.778 4.859 -0.081 RESID 196 (P): C 176.333 176.333 176.646 -0.313 RESID 196 (P): CA 62.654 62.654 62.271 0.383 RESID 196 (P): CB 33.095 33.095 32.266 0.829 RESID 197 (I): N 122.038 122.038 122.054 -0.016 RESID 197 (I): HA 4.103 4.103 3.983 0.120 RESID 197 (I): C 176.160 176.160 175.794 0.366 RESID 197 (I): CA 62.084 62.084 61.601 0.483 RESID 197 (I): CB 39.113 39.113 37.681 1.432 RESID 197 (I): H 8.048 8.048 8.599 -0.551 RESID 198 (L): N 127.609 127.609 128.387 -0.778 RESID 198 (L): HA 4.469 4.469 4.202 0.267 RESID 198 (L): C 177.255 177.255 177.425 -0.170 RESID 198 (L): CA 56.144 56.144 56.938 -0.794 RESID 198 (L): CB 43.788 43.788 42.612 1.176 RESID 198 (L): H 9.379 9.379 8.312 1.067 RESID 199 (S): N 110.208 110.208 111.056 -0.848 RESID 199 (S): HA 4.608 4.608 4.752 -0.144 RESID 199 (S): C 172.068 172.068 172.449 -0.381 RESID 199 (S): CA 58.459 58.459 57.861 0.598 RESID 199 (S): CB 64.522 64.522 66.418 -1.896 RESID 199 (S): H 7.790 7.790 7.735 0.055 RESID 200 (V): N 119.417 119.417 118.617 0.800 RESID 200 (V): HA 4.461 4.461 4.687 -0.226 RESID 200 (V): C 175.181 175.181 175.062 0.119 RESID 200 (V): CA 61.961 61.961 60.636 1.325 RESID 200 (V): CB 34.174 34.174 34.851 -0.677 RESID 200 (V): H 8.801 8.801 8.245 0.556 RESID 201 (K): N 128.363 128.363 124.991 3.372 RESID 201 (K): HA 4.285 4.285 4.728 -0.443 RESID 201 (K): C 176.327 176.327 175.820 0.507 RESID 201 (K): CA 56.231 56.231 54.123 2.108 RESID 201 (K): CB 33.008 33.008 33.517 -0.509 RESID 201 (K): H 8.792 8.792 8.687 0.105 RESID 202 (K): N 124.034 124.034 123.137 0.897 RESID 202 (K): HA 4.277 4.277 4.206 0.071 RESID 202 (K): C 175.309 175.309 175.812 -0.503 RESID 202 (K): CA 56.737 56.737 56.991 -0.254 RESID 202 (K): CB 34.051 34.051 32.739 1.312 RESID 202 (K): H 8.459 8.459 8.533 -0.074 RESID 203 (N): N 124.113 124.113 121.420 2.693 RESID 203 (N): HA 5.122 5.122 4.763 0.359 RESID 203 (N): C 174.325 174.325 174.602 -0.277 RESID 203 (N): CA 50.724 50.724 51.526 -0.802 RESID 203 (N): CB 39.436 39.436 37.687 1.749 RESID 203 (N): H 8.807 8.807 8.648 0.159 RESID 204 (P): HA 4.338 4.338 4.427 -0.089 RESID 204 (P): C 177.070 177.070 176.485 0.585 RESID 204 (P): CA 64.056 64.056 64.644 -0.588 RESID 204 (P): CB 32.210 32.210 32.264 -0.055 RESID 205 (S): N 113.405 113.405 110.448 2.957 RESID 205 (S): HA 4.409 4.409 4.548 -0.139 RESID 205 (S): C 173.886 173.886 172.787 1.099 RESID 205 (S): CA 59.106 59.106 57.274 1.832 RESID 205 (S): CB 63.490 63.490 64.130 -0.640 RESID 205 (S): H 8.208 8.208 7.849 0.359 RESID 206 (N): N 119.676 119.676 122.499 -2.823 RESID 206 (N): HA 4.991 4.991 4.902 0.089 RESID 206 (N): C 173.507 173.507 173.851 -0.344 RESID 206 (N): CB 39.013 39.013 38.394 0.619 RESID 206 (N): H 7.858 7.858 7.844 0.014 RESID 207 (P): HA 4.468 4.468 4.339 0.129 RESID 207 (P): C 177.593 177.593 175.802 1.791 RESID 207 (P): CA 64.074 64.074 62.864 1.210 RESID 207 (P): CB 32.192 32.192 32.270 -0.078 RESID 208 (L): N 119.718 119.718 123.011 -3.293 RESID 208 (L): HA 4.249 4.249 4.498 -0.249 RESID 208 (L): C 177.857 177.857 176.554 1.303 RESID 208 (L): CA 56.117 56.117 54.765 1.352 RESID 208 (L): CB 41.737 41.737 42.751 -1.014 RESID 208 (L): H 8.262 8.262 8.222 0.040 RESID 209 (Y): N 118.906 118.906 121.898 -2.992 RESID 209 (Y): HA 4.579 4.579 4.595 -0.016 RESID 209 (Y): C 176.746 176.746 176.208 0.538 RESID 209 (Y): CB 37.843 37.843 39.608 -1.765 RESID 209 (Y): H 7.898 7.898 8.868 -0.970 RESID 210 (T): N 115.113 115.113 113.499 1.614 RESID 210 (T): HA 4.513 4.513 4.422 0.091 RESID 210 (T): C 175.002 175.002 175.135 -0.133 RESID 210 (T): CA 63.531 63.531 60.772 2.759 RESID 210 (T): CB 69.387 69.387 69.361 0.026 RESID 210 (T): H 7.913 7.913 7.718 0.195 RESID 211 (Q): N 121.898 121.898 127.345 -5.447 RESID 211 (Q): HA 4.259 4.259 4.129 0.130 RESID 211 (Q): C 176.295 176.295 176.664 -0.369 RESID 211 (Q): CA 56.469 56.469 58.381 -1.912 RESID 211 (Q): CB 29.197 29.197 28.788 0.409 RESID 211 (Q): H 8.260 8.260 8.864 -0.604 RESID 212 (L): N 120.746 120.746 116.857 3.889 RESID 212 (L): HA 4.304 4.304 4.318 -0.014 RESID 212 (L): C 177.850 177.850 177.154 0.696 RESID 212 (L): CA 55.182 55.182 55.667 -0.485 RESID 212 (L): CB 42.721 42.721 41.581 1.139 RESID 212 (L): H 8.188 8.188 7.837 0.351 RESID 213 (G): N 109.048 109.048 104.420 4.628 RESID 213 (G): C 173.603 173.603 174.875 -1.272 RESID 213 (G): CA 45.704 45.704 44.505 1.199 RESID 213 (G): H 8.403 8.403 7.564 0.839 RESID 214 (V): N 118.773 118.773 121.776 -3.003 RESID 214 (V): HA 4.072 4.072 4.093 -0.021 RESID 214 (V): C 175.476 175.476 175.273 0.203 RESID 214 (V): CA 62.328 62.328 63.842 -1.514 RESID 214 (V): CB 32.775 32.775 32.240 0.535 RESID 214 (V): H 7.664 7.664 8.673 -1.009 RESID 215 (L): N 125.164 125.164 121.860 3.304 RESID 215 (L): HA 4.501 4.501 4.660 -0.159 RESID 215 (L): C 175.367 175.367 175.759 -0.392 RESID 215 (L): CA 54.124 54.124 53.709 0.415 RESID 215 (L): CB 41.988 41.988 43.465 -1.477 RESID 215 (L): H 8.596 8.596 7.516 1.080 RESID 216 (T): N 111.230 111.230 115.699 -4.469 RESID 216 (T): HA 4.747 4.747 4.610 0.137 RESID 216 (T): C 174.661 174.661 173.817 0.844 RESID 216 (T): CA 59.046 59.046 60.375 -1.329 RESID 216 (T): CB 72.100 72.100 70.837 1.264 RESID 216 (T): H 7.301 7.301 8.183 -0.882 RESID 217 (K): N 125.488 125.488 119.961 5.527 RESID 217 (K): HA 3.919 3.919 4.044 -0.125 RESID 217 (K): C 177.698 177.698 177.447 0.251 RESID 217 (K): CA 59.931 59.931 56.736 3.195 RESID 217 (K): CB 32.341 32.341 32.409 -0.068 RESID 217 (K): H 9.199 9.199 8.171 1.028 RESID 218 (G): N 115.540 115.540 110.649 4.891 RESID 218 (G): C 174.609 174.609 174.283 0.326 RESID 218 (G): CA 44.893 44.893 44.786 0.107 RESID 218 (G): H 8.911 8.911 9.218 -0.307 RESID 219 (T): N 119.730 119.730 117.396 2.334 RESID 219 (T): HA 4.214 4.214 4.425 -0.211 RESID 219 (T): C 172.870 172.870 174.334 -1.464 RESID 219 (T): CA 65.228 65.228 63.693 1.535 RESID 219 (T): CB 69.773 69.773 69.705 0.068 RESID 219 (T): H 8.284 8.284 7.396 0.888 RESID 220 (I): N 127.765 127.765 126.171 1.594 RESID 220 (I): HA 5.078 5.078 4.922 0.156 RESID 220 (I): C 175.269 175.269 175.060 0.209 RESID 220 (I): CA 59.781 59.781 59.539 0.242 RESID 220 (I): CB 37.135 37.135 37.721 -0.586 RESID 220 (I): H 9.105 9.105 7.927 1.178 RESID 221 (I): N 119.664 119.664 120.671 -1.007 RESID 221 (I): HA 5.130 5.130 5.133 -0.003 RESID 221 (I): C 173.366 173.366 174.105 -0.739 RESID 221 (I): CA 58.756 58.756 58.653 0.103 RESID 221 (I): CB 41.040 41.040 43.067 -2.027 RESID 221 (I): H 9.396 9.396 9.333 0.063 RESID 222 (E): N 124.036 124.036 122.929 1.107 RESID 222 (E): HA 5.224 5.224 5.060 0.164 RESID 222 (E): C 176.422 176.422 174.887 1.535 RESID 222 (E): CA 53.934 53.934 54.199 -0.265 RESID 222 (E): CB 31.947 31.947 32.835 -0.888 RESID 222 (E): H 8.925 8.925 8.550 0.375 RESID 223 (V): N 120.364 120.364 121.757 -1.393 RESID 223 (V): HA 5.241 5.241 4.553 0.688 RESID 223 (V): C 174.299 174.299 173.499 0.800 RESID 223 (V): CA 58.105 58.105 59.460 -1.355 RESID 223 (V): CB 34.749 34.749 35.281 -0.532 RESID 223 (V): H 9.263 9.263 8.652 0.611 RESID 224 (N): N 117.075 117.075 124.746 -7.671 RESID 224 (N): HA 4.823 4.823 5.112 -0.289 RESID 224 (N): C 175.775 175.775 174.218 1.557 RESID 224 (N): CA 51.676 51.676 52.872 -1.196 RESID 224 (N): CB 38.253 38.253 38.413 -0.160 RESID 224 (N): H 8.145 8.145 8.707 -0.562 RESID 225 (V): N 118.114 118.114 125.738 -7.624 RESID 225 (V): HA 4.208 4.208 4.115 0.093 RESID 225 (V): C 176.503 176.503 175.800 0.703 RESID 225 (V): CA 61.270 61.270 63.324 -2.054 RESID 225 (V): CB 31.535 31.535 32.152 -0.617 RESID 225 (V): H 8.061 8.061 8.845 -0.784 RESID 226 (S): N 117.767 117.767 115.412 2.355 RESID 226 (S): HA 4.106 4.106 4.209 -0.103 RESID 226 (S): CB 63.326 63.326 62.094 1.232 RESID 226 (S): H 8.288 8.288 8.858 -0.570 RESID 227 (D): HA 4.592 4.592 4.411 0.181 RESID 227 (D): C 176.461 176.461 177.528 -1.067 RESID 227 (D): CA 54.798 54.798 56.785 -1.986 RESID 227 (D): CB 40.675 40.675 41.372 -0.697 RESID 227 (D): H 8.328 8.328 8.232 0.096 RESID 228 (L): N 120.955 120.955 114.227 6.728 RESID 228 (L): HA 4.067 4.067 3.930 0.137 RESID 228 (L): C 178.213 178.213 176.460 1.753 RESID 228 (L): CA 55.586 55.586 55.435 0.151 RESID 228 (L): CB 41.627 41.627 40.664 0.963 RESID 228 (L): H 7.899 7.899 8.119 -0.220 RESID 229 (G): N 107.780 107.780 105.125 2.655 RESID 229 (G): C 173.938 173.938 174.219 -0.281 RESID 229 (G): CA 45.781 45.781 44.970 0.811 RESID 229 (G): H 8.260 8.260 8.133 0.127 RESID 230 (I): N 119.892 119.892 116.105 3.787 RESID 230 (I): HA 4.195 4.195 4.638 -0.443 RESID 230 (I): C 176.126 176.126 174.914 1.212 RESID 230 (I): CA 61.273 61.273 58.993 2.280 RESID 230 (I): CB 39.055 39.055 40.498 -1.443 RESID 230 (I): H 8.002 8.002 7.498 0.504 RESID 231 (V): N 124.417 124.417 122.212 2.205 RESID 231 (V): HA 4.128 4.128 4.315 -0.187 RESID 231 (V): C 176.584 176.584 175.324 1.260 RESID 231 (V): CA 63.079 63.079 62.310 0.769 RESID 231 (V): CB 32.462 32.462 32.231 0.231 RESID 231 (V): H 8.356 8.356 8.300 0.056 RESID 232 (T): N 117.583 117.583 124.876 -7.293 RESID 232 (T): HA 4.448 4.448 4.423 0.025 RESID 232 (T): C 175.049 175.049 174.636 0.413 RESID 232 (T): CA 61.668 61.668 62.200 -0.532 RESID 232 (T): CB 70.458 70.458 70.055 0.403 RESID 232 (T): H 8.227 8.227 8.659 -0.432 RESID 233 (A): N 124.447 124.447 122.221 2.226 RESID 233 (A): HA 4.307 4.307 4.602 -0.295 RESID 233 (A): C 178.159 178.159 177.136 1.023 RESID 233 (A): CA 53.632 53.632 51.885 1.747 RESID 233 (A): CB 18.917 18.917 20.461 -1.544 RESID 233 (A): H 8.526 8.526 8.789 -0.263 RESID 234 (S): N 112.507 112.507 113.624 -1.117 RESID 234 (S): HA 4.428 4.428 4.169 0.259 RESID 234 (S): C 175.019 175.019 174.890 0.129 RESID 234 (S): CA 58.865 58.865 59.146 -0.281 RESID 234 (S): CB 63.512 63.512 61.303 2.209 RESID 234 (S): H 8.218 8.218 8.267 -0.049 RESID 235 (G): N 110.835 110.835 106.316 4.519 RESID 235 (G): C 173.963 173.963 175.635 -1.672 RESID 235 (G): CA 45.331 45.331 45.455 -0.124 RESID 235 (G): H 8.220 8.220 8.514 -0.294 RESID 236 (K): N 120.718 120.718 123.342 -2.624 RESID 236 (K): HA 4.459 4.459 4.214 0.245 RESID 236 (K): C 176.376 176.376 177.267 -0.891 RESID 236 (K): CA 56.306 56.306 58.141 -1.835 RESID 236 (K): CB 33.055 33.055 32.613 0.442 RESID 236 (K): H 8.236 8.236 7.797 0.439 RESID 237 (I): N 121.996 121.996 113.092 8.904 RESID 237 (I): HA 4.260 4.260 4.450 -0.190 RESID 237 (I): C 175.363 175.363 175.340 0.023 RESID 237 (I): CA 60.337 60.337 59.431 0.906 RESID 237 (I): CB 38.979 38.979 37.147 1.832 RESID 237 (I): H 8.219 8.219 7.732 0.487 RESID 238 (A): N 128.866 128.866 124.531 4.335 RESID 238 (A): HA 4.551 4.551 4.591 -0.040 RESID 238 (A): C 178.539 178.539 177.181 1.358 RESID 238 (A): CA 52.152 52.152 52.813 -0.661 RESID 238 (A): CB 19.485 19.485 18.761 0.724 RESID 238 (A): H 8.666 8.666 7.511 1.155 RESID 239 (W): N 125.192 125.192 125.503 -0.311 RESID 239 (W): HA 4.553 4.553 4.709 -0.156 RESID 239 (W): C 176.067 176.067 174.805 1.262 RESID 239 (W): CA 58.255 58.255 56.584 1.671 RESID 239 (W): CB 29.110 29.110 32.438 -3.328 RESID 239 (W): H 8.919 8.919 8.442 0.477 RESID 240 (G): N 110.297 110.297 111.514 -1.217 RESID 240 (G): CA 44.765 44.765 44.453 0.312 RESID 240 (G): H 7.861 7.861 8.011 -0.150 RESID 241 (R): HA 5.449 5.449 4.729 0.720 RESID 242 (Y): N 115.177 115.177 118.387 -3.210 RESID 242 (Y): HA 5.856 5.856 5.662 0.195 RESID 242 (Y): C 175.079 175.079 175.493 -0.414 RESID 242 (Y): CA 56.324 56.324 57.050 -0.726 RESID 242 (Y): CB 41.276 41.276 40.570 0.706 RESID 242 (Y): H 7.157 7.157 8.763 -1.606 RESID 243 (A): N 123.753 123.753 123.706 0.047 RESID 243 (A): HA 5.180 5.180 5.099 0.081 RESID 243 (A): C 173.394 173.394 175.463 -2.069 RESID 243 (A): CA 50.169 50.169 49.968 0.201 RESID 243 (A): CB 24.353 24.353 22.727 1.626 RESID 243 (A): H 9.561 9.561 9.222 0.339 RESID 244 (Q): N 121.500 121.500 119.907 1.593 RESID 244 (Q): HA 5.176 5.176 5.526 -0.350 RESID 244 (Q): C 175.512 175.512 175.909 -0.397 RESID 244 (Q): CA 53.952 53.952 53.652 0.300 RESID 244 (Q): CB 32.242 32.242 31.069 1.173 RESID 244 (Q): H 9.210 9.210 8.974 0.236 RESID 245 (I): N 127.583 127.583 126.093 1.490 RESID 245 (I): HA 4.438 4.438 4.497 -0.059 RESID 245 (I): C 178.905 178.905 175.931 2.974 RESID 245 (I): CA 64.004 64.004 59.559 4.445 RESID 245 (I): CB 37.597 37.597 37.064 0.533 RESID 245 (I): H 9.191 9.191 9.164 0.027 RESID 246 (T): N 120.784 120.784 120.792 -0.008 RESID 246 (T): HA 4.449 4.449 4.661 -0.212 RESID 246 (T): C 173.716 173.716 173.589 0.127 RESID 246 (T): CA 61.873 61.873 59.863 2.010 RESID 246 (T): CB 70.087 70.087 68.428 1.659 RESID 246 (T): H 9.423 9.423 9.027 0.396 RESID 247 (N): N 125.130 125.130 123.435 1.695 RESID 247 (N): HA 5.081 5.081 4.536 0.545 RESID 247 (N): C 170.873 170.873 174.307 -3.434 RESID 247 (N): CA 51.058 51.058 53.103 -2.045 RESID 247 (N): CB 39.295 39.295 38.429 0.866 RESID 247 (N): H 8.137 8.137 8.372 -0.235 RESID 248 (N): N 113.422 113.422 120.658 -7.236 RESID 248 (N): HA 5.454 5.454 5.286 0.168 RESID 248 (N): C 173.800 173.800 174.028 -0.228 RESID 248 (N): CA 50.069 50.069 50.487 -0.418 RESID 248 (N): CB 39.193 39.193 39.035 0.158 RESID 248 (N): H 8.056 8.056 7.917 0.139 RESID 249 (P): HA 4.409 4.409 4.471 -0.062 RESID 249 (P): C 177.834 177.834 178.170 -0.336 RESID 249 (P): CA 65.750 65.750 64.918 0.832 RESID 249 (P): CB 32.889 32.889 31.864 1.025 RESID 250 (E): N 115.320 115.320 118.831 -3.511 RESID 250 (E): HA 4.202 4.202 4.094 0.108 RESID 250 (E): C 177.711 177.711 177.170 0.541 RESID 250 (E): CA 58.733 58.733 58.966 -0.233 RESID 250 (E): CB 29.012 29.012 28.879 0.133 RESID 250 (E): H 9.024 9.024 8.671 0.353 RESID 251 (N): N 115.277 115.277 115.379 -0.102 RESID 251 (N): HA 4.824 4.824 4.668 0.156 RESID 251 (N): C 176.589 176.589 176.324 0.265 RESID 251 (N): CA 54.412 54.412 54.487 -0.075 RESID 251 (N): CB 40.176 40.176 39.101 1.075 RESID 251 (N): H 7.607 7.607 7.722 -0.115 RESID 252 (D): N 117.480 117.480 117.877 -0.397 RESID 252 (D): HA 4.624 4.624 4.690 -0.066 RESID 252 (D): C 177.836 177.836 177.397 0.439 RESID 252 (D): CA 55.792 55.792 55.343 0.449 RESID 252 (D): CB 42.149 42.149 42.455 -0.306 RESID 252 (D): H 8.071 8.071 8.426 -0.355 RESID 253 (G): N 108.124 108.124 109.683 -1.559 RESID 253 (G): C 172.696 172.696 173.873 -1.177 RESID 253 (G): CA 46.109 46.109 45.704 0.405 RESID 253 (G): H 8.532 8.532 8.473 0.059 RESID 254 (C): N 110.686 110.686 118.135 -7.449 RESID 254 (C): HA 4.377 4.377 4.807 -0.430 RESID 254 (C): C 171.564 171.564 173.283 -1.719 RESID 254 (C): CA 54.893 54.893 57.307 -2.414 RESID 254 (C): CB 29.976 29.976 30.038 -0.062 RESID 254 (C): H 7.396 7.396 7.345 0.051 RESID 255 (V): N 120.342 120.342 123.805 -3.463 RESID 255 (V): HA 4.073 4.073 4.155 -0.082 RESID 255 (V): C 173.260 173.260 174.723 -1.463 RESID 255 (V): CA 62.205 62.205 62.504 -0.299 RESID 255 (V): CB 33.342 33.342 31.795 1.547 RESID 255 (V): H 9.075 9.075 8.788 0.287 RESID 256 (N): N 125.659 125.659 126.050 -0.391 RESID 256 (N): HA 5.524 5.524 5.138 0.386 RESID 256 (N): C 174.084 174.084 173.499 0.585 RESID 256 (N): CA 50.789 50.789 52.197 -1.408 RESID 256 (N): CB 39.608 39.608 41.936 -2.328 RESID 256 (N): H 8.588 8.588 8.127 0.461 RESID 257 (A): N 123.453 123.453 122.945 0.508 RESID 257 (A): HA 5.336 5.336 5.493 -0.157 RESID 257 (A): C 173.777 173.777 174.884 -1.107 RESID 257 (A): CA 50.698 50.698 50.569 0.129 RESID 257 (A): CB 24.179 24.179 23.380 0.799 RESID 257 (A): H 8.966 8.966 9.195 -0.229 RESID 258 (V): N 120.758 120.758 121.846 -1.088 RESID 258 (V): HA 5.036 5.036 5.072 -0.036 RESID 258 (V): CA 58.376 58.376 59.293 -0.917 RESID 258 (V): CB 34.600 34.600 35.482 -0.882 RESID 258 (V): H 8.959 8.959 8.844 0.115 RESID 259 (L): N 130.103 130.103 129.585 0.518 RESID 259 (L): HA 3.949 3.949 4.410 -0.461 RESID 259 (L): C 176.255 176.255 175.901 0.354 RESID 259 (L): CA 55.787 55.787 54.650 1.137 RESID 259 (L): CB 44.138 44.138 42.892 1.246 RESID 259 (L): H 8.540 8.540 8.200 0.340 RESID 260 (L): N 125.895 125.895 126.197 -0.302 RESID 260 (L): HA 4.384 4.384 4.706 -0.322 RESID 260 (L): C 176.602 176.602 175.377 1.225 RESID 260 (L): CA 55.241 55.241 54.952 0.289 RESID 260 (L): CB 40.474 40.474 42.071 -1.597 RESID 260 (L): H 8.361 8.361 8.130 0.231 N HA C CA CB H RESID 170 (R): 3.293 -0.141 -1.996 -0.189 0.770 0.019 RESID 171 (F): 5.961 0.574 1.057 -2.431 1.881 0.351 RESID 172 (I): 1.270 -0.066 0.903 -0.822 0.305 0.228 RESID 173 (R): 0.050 -0.214 0.084 0.773 -0.338 0.537 RESID 174 (P): ----- 0.048 0.188 -1.300 -0.125 ----- RESID 175 (M): 9.897 -0.220 1.371 0.928 -0.681 0.515 RESID 176 (G): 0.686 ----- -0.595 -0.590 ----- 0.345 RESID 177 (L): 5.689 -0.150 0.701 1.503 0.758 0.819 RESID 178 (R): 2.259 0.131 0.212 -0.066 0.393 0.200 RESID 179 (Y): -1.377 0.074 -0.451 -0.113 -1.342 -0.632 RESID 180 (K): -2.194 -0.004 1.580 1.094 1.773 0.018 RESID 181 (K): -1.252 0.189 -1.089 -0.533 1.371 0.212 RESID 182 (A): -2.671 -0.125 -0.319 -0.225 -0.129 0.147 RESID 183 (N): -0.037 -0.108 -0.416 0.409 -0.409 0.704 RESID 184 (V): 3.581 0.265 -1.134 -0.205 0.568 0.817 RESID 185 (T): 0.516 -0.044 -0.401 0.210 0.395 0.205 RESID 186 (H): 4.101 -0.711 1.186 1.142 0.186 0.904 RESID 187 (P): ----- 0.185 -0.144 -1.131 0.110 ----- RESID 188 (T): 4.228 0.257 ----- -0.582 -0.232 0.734 RESID 189 (L): 0.801 -0.306 ----- 0.190 -0.103 0.467 RESID 190 (N): -3.054 -0.063 ----- 0.101 -1.120 0.054 RESID 191 (V): -6.486 0.267 ----- -0.678 -0.020 -0.481 RESID 192 (T): -1.725 0.555 ----- 0.414 0.890 0.469 RESID 193 (V): -3.018 0.260 -0.028 -0.947 0.115 0.232 RESID 194 (Q): -1.514 0.447 0.660 -0.278 0.660 0.189 RESID 195 (L): -2.803 0.302 -0.191 0.460 1.547 0.332 RESID 196 (P): ----- -0.081 -0.313 0.383 0.829 ----- RESID 197 (I): -0.016 0.120 0.366 0.483 1.432 -0.551 RESID 198 (L): -0.778 0.267 -0.170 -0.794 1.176 1.067 RESID 199 (S): -0.848 -0.144 -0.381 0.598 -1.896 0.055 RESID 200 (V): 0.800 -0.226 0.119 1.325 -0.677 0.556 RESID 201 (K): 3.372 -0.443 0.507 2.108 -0.509 0.105 RESID 202 (K): 0.897 0.071 -0.503 -0.254 1.312 -0.074 RESID 203 (N): 2.693 0.359 -0.277 -0.802 1.749 0.159 RESID 204 (P): ----- -0.089 0.585 -0.588 -0.055 ----- RESID 205 (S): 2.957 -0.139 1.099 1.832 -0.640 0.359 RESID 206 (N): -2.823 0.089 -0.344 ----- 0.619 0.014 RESID 207 (P): ----- 0.129 1.791 1.210 -0.078 ----- RESID 208 (L): -3.293 -0.249 1.303 1.352 -1.014 0.040 RESID 209 (Y): -2.992 -0.016 0.538 ----- -1.765 -0.970 RESID 210 (T): 1.614 0.091 -0.133 2.759 0.026 0.195 RESID 211 (Q): -5.447 0.130 -0.369 -1.912 0.409 -0.604 RESID 212 (L): 3.889 -0.014 0.696 -0.485 1.139 0.351 RESID 213 (G): 4.628 ----- -1.272 1.199 ----- 0.839 RESID 214 (V): -3.003 -0.021 0.203 -1.514 0.535 -1.009 RESID 215 (L): 3.304 -0.159 -0.392 0.415 -1.477 1.080 RESID 216 (T): -4.469 0.137 0.844 -1.329 1.264 -0.882 RESID 217 (K): 5.527 -0.125 0.251 3.195 -0.068 1.028 RESID 218 (G): 4.891 ----- 0.326 0.107 ----- -0.307 RESID 219 (T): 2.334 -0.211 -1.464 1.535 0.068 0.888 RESID 220 (I): 1.594 0.156 0.209 0.242 -0.586 1.178 RESID 221 (I): -1.007 -0.003 -0.739 0.103 -2.027 0.063 RESID 222 (E): 1.107 0.164 1.535 -0.265 -0.888 0.375 RESID 223 (V): -1.393 0.688 0.800 -1.355 -0.532 0.611 RESID 224 (N): -7.671 -0.289 1.557 -1.196 -0.160 -0.562 RESID 225 (V): -7.624 0.093 0.703 -2.054 -0.617 -0.784 RESID 226 (S): 2.355 -0.103 ----- ----- 1.232 -0.570 RESID 227 (D): ----- 0.181 -1.067 -1.986 -0.697 0.096 RESID 228 (L): 6.728 0.137 1.753 0.151 0.963 -0.220 RESID 229 (G): 2.655 ----- -0.281 0.811 ----- 0.127 RESID 230 (I): 3.787 -0.443 1.212 2.280 -1.443 0.504 RESID 231 (V): 2.205 -0.187 1.260 0.769 0.231 0.056 RESID 232 (T): -7.293 0.025 0.413 -0.532 0.403 -0.432 RESID 233 (A): 2.226 -0.295 1.023 1.747 -1.544 -0.263 RESID 234 (S): -1.117 0.259 0.129 -0.281 2.209 -0.049 RESID 235 (G): 4.519 ----- -1.672 -0.124 ----- -0.294 RESID 236 (K): -2.624 0.245 -0.891 -1.835 0.442 0.439 RESID 237 (I): 8.904 -0.190 0.023 0.906 1.832 0.487 RESID 238 (A): 4.335 -0.040 1.358 -0.661 0.724 1.155 RESID 239 (W): -0.311 -0.156 1.262 1.671 -3.328 0.477 RESID 240 (G): -1.217 ----- ----- 0.312 ----- -0.150 RESID 241 (R): ----- 0.720 ----- ----- ----- ----- RESID 242 (Y): -3.210 0.195 -0.414 -0.726 0.706 -1.606 RESID 243 (A): 0.047 0.081 -2.069 0.201 1.626 0.339 RESID 244 (Q): 1.593 -0.350 -0.397 0.300 1.173 0.236 RESID 245 (I): 1.490 -0.059 2.974 4.445 0.533 0.027 RESID 246 (T): -0.008 -0.212 0.127 2.010 1.659 0.396 RESID 247 (N): 1.695 0.545 -3.434 -2.045 0.866 -0.235 RESID 248 (N): -7.236 0.168 -0.228 -0.418 0.158 0.139 RESID 249 (P): ----- -0.062 -0.336 0.832 1.025 ----- RESID 250 (E): -3.511 0.108 0.541 -0.233 0.133 0.353 RESID 251 (N): -0.102 0.156 0.265 -0.075 1.075 -0.115 RESID 252 (D): -0.397 -0.066 0.439 0.449 -0.306 -0.355 RESID 253 (G): -1.559 ----- -1.177 0.405 ----- 0.059 RESID 254 (C): -7.449 -0.430 -1.719 -2.414 -0.062 0.051 RESID 255 (V): -3.463 -0.082 -1.463 -0.299 1.547 0.287 RESID 256 (N): -0.391 0.386 0.585 -1.408 -2.328 0.461 RESID 257 (A): 0.508 -0.157 -1.107 0.129 0.799 -0.229 RESID 258 (V): -1.088 -0.036 ----- -0.917 -0.882 0.115 RESID 259 (L): 0.518 -0.461 0.354 1.137 1.246 0.340 RESID 260 (L): -0.302 -0.322 1.225 0.289 -1.597 0.231 DATA CS_STAT_INFO N RMS: 3.606 ppm Count: 84 Average Difference: -0.217 +/- 3.621 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 99 Average Difference: -0.035 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 1.047 ppm Count: 83 Average Difference: -0.061 +/- 1.051 ppm DATA CS_STAT_INFO CA RMS: 1.240 ppm Count: 88 Average Difference: -0.078 +/- 1.244 ppm DATA CS_STAT_INFO CB RMS: 1.093 ppm Count: 84 Average Difference: -0.169 +/- 1.086 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 85 Average Difference: -0.144 +/- 0.516 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 169 (E): N 123.017 123.017 121.113 1.904 RESID 169 (E): HA 4.218 4.218 4.267 -0.049 RESID 169 (E): C 175.857 175.857 177.144 -1.287 RESID 169 (E): CA 56.438 56.438 57.155 -0.717 RESID 169 (E): CB 30.555 30.555 29.954 0.601 RESID 169 (E): H 8.234 8.234 8.510 -0.276 RESID 170 (R): N 121.590 121.590 117.376 4.214 RESID 170 (R): HA 4.221 4.221 4.165 0.056 RESID 170 (R): C 175.632 175.632 176.219 -0.587 RESID 170 (R): CA 56.653 56.653 56.145 0.508 RESID 170 (R): CB 30.939 30.939 28.904 2.034 RESID 170 (R): H 8.360 8.360 8.284 0.076 RESID 171 (F): N 121.537 121.537 120.214 1.323 RESID 171 (F): HA 4.692 4.692 4.468 0.224 RESID 171 (F): C 175.340 175.340 174.493 0.847 RESID 171 (F): CA 57.515 57.515 57.551 -0.036 RESID 171 (F): CB 39.733 39.733 38.184 1.549 RESID 171 (F): H 8.364 8.364 8.287 0.077 RESID 172 (I): N 123.567 123.567 122.973 0.594 RESID 172 (I): HA 4.175 4.175 4.226 -0.051 RESID 172 (I): C 175.368 175.368 174.109 1.259 RESID 172 (I): CA 60.437 60.437 60.379 0.058 RESID 172 (I): CB 39.111 39.111 40.161 -1.050 RESID 172 (I): H 8.357 8.357 7.698 0.659 RESID 173 (R): N 126.630 126.630 128.123 -1.493 RESID 173 (R): HA 4.540 4.540 4.715 -0.175 RESID 173 (R): C 174.024 174.024 174.122 -0.098 RESID 173 (R): CA 54.026 54.026 52.939 1.087 RESID 173 (R): CB 30.177 30.177 31.586 -1.409 RESID 173 (R): H 8.497 8.497 8.391 0.106 RESID 174 (P): HA 4.432 4.432 4.394 0.038 RESID 174 (P): C 177.033 177.033 176.400 0.633 RESID 174 (P): CA 62.986 62.986 65.599 -2.613 RESID 174 (P): CB 32.146 32.146 32.106 0.040 RESID 175 (M): N 121.354 121.354 111.004 10.350 RESID 175 (M): HA 4.433 4.433 4.460 -0.027 RESID 175 (M): C 176.909 176.909 174.325 2.584 RESID 175 (M): CA 55.790 55.790 56.209 -0.419 RESID 175 (M): CB 32.922 32.922 34.895 -1.974 RESID 175 (M): H 8.624 8.624 7.753 0.871 RESID 176 (G): N 109.774 109.774 108.626 1.148 RESID 176 (G): C 173.994 173.994 172.989 1.005 RESID 176 (G): CA 45.245 45.245 44.847 0.397 RESID 176 (G): H 8.521 8.521 7.809 0.712 RESID 177 (L): N 120.972 120.972 122.837 -1.865 RESID 177 (L): HA 4.299 4.299 4.766 -0.467 RESID 177 (L): C 178.027 178.027 176.894 1.133 RESID 177 (L): CA 55.010 55.010 53.887 1.123 RESID 177 (L): CB 42.716 42.716 41.546 1.170 RESID 177 (L): H 8.188 8.188 8.007 0.181 RESID 178 (R): N 121.829 121.829 124.297 -2.468 RESID 178 (R): HA 3.932 3.932 3.955 -0.023 RESID 178 (R): C 175.675 175.675 175.578 0.097 RESID 178 (R): CA 57.426 57.426 57.309 0.117 RESID 178 (R): CB 30.615 30.615 30.400 0.215 RESID 178 (R): H 8.676 8.676 8.542 0.134 RESID 179 (Y): N 115.195 115.195 116.795 -1.600 RESID 179 (Y): HA 4.660 4.660 4.741 -0.081 RESID 179 (Y): C 174.647 174.647 174.381 0.266 RESID 179 (Y): CA 56.794 56.794 55.752 1.042 RESID 179 (Y): CB 40.680 40.680 41.846 -1.166 RESID 179 (Y): H 7.149 7.149 7.558 -0.409 RESID 180 (K): N 118.411 118.411 122.872 -4.461 RESID 180 (K): HA 4.467 4.467 4.382 0.085 RESID 180 (K): C 177.159 177.159 175.538 1.621 RESID 180 (K): CA 56.282 56.282 56.108 0.174 RESID 180 (K): CB 33.887 33.887 31.701 2.187 RESID 180 (K): H 8.749 8.749 8.857 -0.108 RESID 181 (K): N 117.926 117.926 123.808 -5.882 RESID 181 (K): HA 5.144 5.144 4.844 0.300 RESID 181 (K): C 173.760 173.760 174.294 -0.534 RESID 181 (K): CA 54.499 54.499 55.944 -1.444 RESID 181 (K): CB 37.030 37.030 36.254 0.776 RESID 181 (K): H 7.934 7.934 8.092 -0.159 RESID 182 (A): N 121.012 121.012 126.698 -5.686 RESID 182 (A): HA 4.880 4.880 4.812 0.068 RESID 182 (A): C 175.287 175.287 174.644 0.643 RESID 182 (A): CA 49.657 49.657 50.861 -1.204 RESID 182 (A): CB 22.712 22.712 22.845 -0.133 RESID 182 (A): H 9.108 9.108 9.055 0.053 RESID 183 (N): N 120.384 120.384 118.929 1.455 RESID 183 (N): HA 4.865 4.865 4.943 -0.078 RESID 183 (N): C 174.306 174.306 174.610 -0.304 RESID 183 (N): CA 52.808 52.808 52.084 0.724 RESID 183 (N): CB 37.769 37.769 38.628 -0.859 RESID 183 (N): H 9.303 9.303 8.651 0.652 RESID 184 (V): N 130.615 130.615 129.023 1.592 RESID 184 (V): HA 4.780 4.780 4.633 0.147 RESID 184 (V): C 174.479 174.479 175.907 -1.428 RESID 184 (V): CA 61.981 61.981 61.574 0.407 RESID 184 (V): CB 32.983 32.983 31.611 1.372 RESID 184 (V): H 9.681 9.681 8.822 0.859 RESID 185 (T): N 125.106 125.106 125.324 -0.218 RESID 185 (T): HA 5.321 5.321 4.781 0.540 RESID 185 (T): C 173.324 173.324 173.324 0.000 RESID 185 (T): CA 61.313 61.313 62.339 -1.026 RESID 185 (T): CB 71.082 71.082 69.541 1.541 RESID 185 (T): H 9.208 9.208 9.184 0.024 RESID 186 (H): N 130.325 130.325 127.573 2.752 RESID 186 (H): HA 4.313 4.313 4.950 -0.637 RESID 186 (H): C 175.745 175.745 174.115 1.630 RESID 186 (H): CA 54.197 54.197 53.943 0.254 RESID 186 (H): CB 31.902 31.902 30.439 1.463 RESID 186 (H): H 9.248 9.248 9.332 -0.084 RESID 187 (P): HA 4.487 4.487 4.316 0.171 RESID 187 (P): C 177.240 177.240 178.010 -0.770 RESID 187 (P): CA 64.271 64.271 64.941 -0.670 RESID 187 (P): CB 31.891 31.891 31.999 -0.108 RESID 188 (T): N 114.479 114.479 111.728 2.751 RESID 188 (T): HA 4.510 4.510 4.240 0.270 RESID 188 (T): CA 63.550 63.550 64.258 -0.708 RESID 188 (T): CB 68.812 68.812 69.219 -0.407 RESID 188 (T): H 8.812 8.812 8.208 0.604 RESID 189 (L): N 121.471 121.471 117.879 3.592 RESID 189 (L): HA 4.176 4.176 4.463 -0.287 RESID 189 (L): CA 55.220 55.220 55.124 0.096 RESID 189 (L): CB 42.949 42.949 42.688 0.261 RESID 189 (L): H 8.000 8.000 7.548 0.452 RESID 190 (N): N 114.729 114.729 116.909 -2.180 RESID 190 (N): HA 4.322 4.322 4.472 -0.150 RESID 190 (N): CA 54.349 54.349 54.421 -0.072 RESID 190 (N): CB 36.868 36.868 37.625 -0.757 RESID 190 (N): H 8.439 8.439 8.180 0.259 RESID 191 (V): N 112.177 112.177 117.905 -5.728 RESID 191 (V): HA 4.657 4.657 4.467 0.190 RESID 191 (V): CA 59.835 59.835 61.018 -1.183 RESID 191 (V): CB 35.804 35.804 36.058 -0.254 RESID 191 (V): H 6.876 6.876 7.821 -0.945 RESID 192 (T): N 121.905 121.905 121.922 -0.017 RESID 192 (T): HA 5.592 5.592 5.378 0.214 RESID 192 (T): CA 61.990 61.990 60.360 1.630 RESID 192 (T): CB 70.701 70.701 69.459 1.242 RESID 192 (T): H 8.846 8.846 8.292 0.554 RESID 193 (V): N 123.840 123.840 127.039 -3.199 RESID 193 (V): HA 4.589 4.589 4.432 0.157 RESID 193 (V): C 174.017 174.017 174.411 -0.394 RESID 193 (V): CA 59.411 59.411 60.921 -1.510 RESID 193 (V): CB 35.872 35.872 36.144 -0.272 RESID 193 (V): H 9.208 9.208 9.148 0.060 RESID 194 (Q): N 124.177 124.177 125.912 -1.735 RESID 194 (Q): HA 5.346 5.346 4.796 0.550 RESID 194 (Q): C 175.635 175.635 175.218 0.417 RESID 194 (Q): CA 55.482 55.482 56.120 -0.638 RESID 194 (Q): CB 29.928 29.928 29.177 0.751 RESID 194 (Q): H 8.734 8.734 8.580 0.154 RESID 195 (L): N 125.422 125.422 128.741 -3.319 RESID 195 (L): HA 5.256 5.256 4.885 0.371 RESID 195 (L): C 174.002 174.002 174.074 -0.072 RESID 195 (L): CA 51.352 51.352 51.832 -0.480 RESID 195 (L): CB 45.187 45.187 44.105 1.082 RESID 195 (L): H 9.093 9.093 8.804 0.289 RESID 196 (P): HA 4.778 4.778 4.747 0.031 RESID 196 (P): C 176.333 176.333 176.221 0.112 RESID 196 (P): CA 62.654 62.654 62.832 -0.178 RESID 196 (P): CB 33.095 33.095 32.054 1.041 RESID 197 (I): N 122.038 122.038 122.811 -0.773 RESID 197 (I): HA 4.103 4.103 4.043 0.060 RESID 197 (I): C 176.160 176.160 176.758 -0.598 RESID 197 (I): CA 62.084 62.084 59.512 2.572 RESID 197 (I): CB 39.113 39.113 36.622 2.491 RESID 197 (I): H 8.048 8.048 8.367 -0.319 RESID 198 (L): N 127.609 127.609 129.154 -1.545 RESID 198 (L): HA 4.469 4.469 4.268 0.201 RESID 198 (L): C 177.255 177.255 177.336 -0.081 RESID 198 (L): CA 56.144 56.144 56.407 -0.263 RESID 198 (L): CB 43.788 43.788 42.074 1.714 RESID 198 (L): H 9.379 9.379 8.253 1.126 RESID 199 (S): N 110.208 110.208 110.416 -0.208 RESID 199 (S): HA 4.608 4.608 4.652 -0.044 RESID 199 (S): C 172.068 172.068 172.116 -0.048 RESID 199 (S): CA 58.459 58.459 57.592 0.867 RESID 199 (S): CB 64.522 64.522 64.410 0.112 RESID 199 (S): H 7.790 7.790 7.708 0.082 RESID 200 (V): N 119.417 119.417 119.865 -0.448 RESID 200 (V): HA 4.461 4.461 4.976 -0.515 RESID 200 (V): C 175.181 175.181 174.532 0.649 RESID 200 (V): CA 61.961 61.961 60.406 1.555 RESID 200 (V): CB 34.174 34.174 34.768 -0.594 RESID 200 (V): H 8.801 8.801 8.361 0.440 RESID 201 (K): N 128.363 128.363 124.110 4.253 RESID 201 (K): HA 4.285 4.285 4.731 -0.446 RESID 201 (K): C 176.327 176.327 175.723 0.604 RESID 201 (K): CA 56.231 56.231 54.628 1.603 RESID 201 (K): CB 33.008 33.008 36.557 -3.549 RESID 201 (K): H 8.792 8.792 9.051 -0.259 RESID 202 (K): N 124.034 124.034 122.128 1.906 RESID 202 (K): HA 4.277 4.277 4.303 -0.026 RESID 202 (K): C 175.309 175.309 175.406 -0.097 RESID 202 (K): CA 56.737 56.737 56.821 -0.084 RESID 202 (K): CB 34.051 34.051 33.117 0.934 RESID 202 (K): H 8.459 8.459 8.424 0.035 RESID 203 (N): N 124.113 124.113 121.534 2.579 RESID 203 (N): HA 5.122 5.122 4.853 0.269 RESID 203 (N): C 174.325 174.325 174.036 0.289 RESID 203 (N): CA 50.724 50.724 49.958 0.766 RESID 203 (N): CB 39.436 39.436 39.660 -0.224 RESID 203 (N): H 8.807 8.807 8.506 0.301 RESID 204 (P): HA 4.338 4.338 4.482 -0.144 RESID 204 (P): C 177.070 177.070 176.657 0.413 RESID 204 (P): CA 64.056 64.056 64.259 -0.203 RESID 204 (P): CB 32.210 32.210 32.393 -0.183 RESID 205 (S): N 113.405 113.405 112.369 1.036 RESID 205 (S): HA 4.409 4.409 4.494 -0.085 RESID 205 (S): C 173.886 173.886 176.557 -2.671 RESID 205 (S): CA 59.106 59.106 58.834 0.272 RESID 205 (S): CB 63.490 63.490 64.675 -1.185 RESID 205 (S): H 8.208 8.208 7.986 0.222 RESID 206 (N): N 119.676 119.676 121.276 -1.600 RESID 206 (N): HA 4.991 4.991 4.594 0.397 RESID 206 (N): C 173.507 173.507 174.818 -1.311 RESID 206 (N): CB 39.013 39.013 36.883 2.130 RESID 206 (N): H 7.858 7.858 8.475 -0.617 RESID 207 (P): HA 4.468 4.468 4.427 0.041 RESID 207 (P): C 177.593 177.593 175.584 2.009 RESID 207 (P): CA 64.074 64.074 62.465 1.609 RESID 207 (P): CB 32.192 32.192 31.893 0.299 RESID 208 (L): N 119.718 119.718 120.129 -0.411 RESID 208 (L): HA 4.249 4.249 4.371 -0.122 RESID 208 (L): C 177.857 177.857 176.676 1.181 RESID 208 (L): CA 56.117 56.117 53.967 2.150 RESID 208 (L): CB 41.737 41.737 41.783 -0.046 RESID 208 (L): H 8.262 8.262 7.157 1.105 RESID 209 (Y): N 118.906 118.906 123.538 -4.632 RESID 209 (Y): HA 4.579 4.579 4.309 0.270 RESID 209 (Y): C 176.746 176.746 176.785 -0.039 RESID 209 (Y): CB 37.843 37.843 39.112 -1.269 RESID 209 (Y): H 7.898 7.898 8.527 -0.629 RESID 210 (T): N 115.113 115.113 108.750 6.363 RESID 210 (T): HA 4.513 4.513 4.620 -0.107 RESID 210 (T): C 175.002 175.002 174.721 0.281 RESID 210 (T): CA 63.531 63.531 59.938 3.593 RESID 210 (T): CB 69.387 69.387 71.309 -1.922 RESID 210 (T): H 7.913 7.913 7.346 0.567 RESID 211 (Q): N 121.898 121.898 118.403 3.495 RESID 211 (Q): HA 4.259 4.259 4.176 0.083 RESID 211 (Q): C 176.295 176.295 176.488 -0.193 RESID 211 (Q): CA 56.469 56.469 57.574 -1.105 RESID 211 (Q): CB 29.197 29.197 28.939 0.258 RESID 211 (Q): H 8.260 8.260 8.318 -0.058 RESID 212 (L): N 120.746 120.746 114.412 6.334 RESID 212 (L): HA 4.304 4.304 4.774 -0.470 RESID 212 (L): C 177.850 177.850 175.789 2.061 RESID 212 (L): CA 55.182 55.182 54.133 1.049 RESID 212 (L): CB 42.721 42.721 44.591 -1.870 RESID 212 (L): H 8.188 8.188 7.694 0.494 RESID 213 (G): N 109.048 109.048 109.076 -0.028 RESID 213 (G): C 173.603 173.603 172.888 0.715 RESID 213 (G): CA 45.704 45.704 45.177 0.527 RESID 213 (G): H 8.403 8.403 8.553 -0.150 RESID 214 (V): N 118.773 118.773 122.290 -3.517 RESID 214 (V): HA 4.072 4.072 4.364 -0.292 RESID 214 (V): C 175.476 175.476 174.693 0.783 RESID 214 (V): CA 62.328 62.328 60.972 1.355 RESID 214 (V): CB 32.775 32.775 34.226 -1.451 RESID 214 (V): H 7.664 7.664 8.128 -0.464 RESID 215 (L): N 125.164 125.164 126.665 -1.501 RESID 215 (L): HA 4.501 4.501 4.461 0.040 RESID 215 (L): C 175.367 175.367 176.450 -1.083 RESID 215 (L): CA 54.124 54.124 55.072 -0.948 RESID 215 (L): CB 41.988 41.988 42.502 -0.514 RESID 215 (L): H 8.596 8.596 8.296 0.300 RESID 216 (T): N 111.230 111.230 113.810 -2.580 RESID 216 (T): HA 4.747 4.747 4.641 0.106 RESID 216 (T): C 174.661 174.661 173.363 1.298 RESID 216 (T): CA 59.046 59.046 59.075 -0.029 RESID 216 (T): CB 72.100 72.100 71.198 0.902 RESID 216 (T): H 7.301 7.301 8.082 -0.781 RESID 217 (K): N 125.488 125.488 119.635 5.853 RESID 217 (K): HA 3.919 3.919 4.199 -0.280 RESID 217 (K): C 177.698 177.698 177.228 0.470 RESID 217 (K): CA 59.931 59.931 57.331 2.600 RESID 217 (K): CB 32.341 32.341 32.266 0.076 RESID 217 (K): H 9.199 9.199 8.620 0.579 RESID 218 (G): N 115.540 115.540 110.276 5.264 RESID 218 (G): C 174.609 174.609 174.382 0.227 RESID 218 (G): CA 44.893 44.893 44.556 0.337 RESID 218 (G): H 8.911 8.911 9.115 -0.204 RESID 219 (T): N 119.730 119.730 117.960 1.770 RESID 219 (T): HA 4.214 4.214 4.250 -0.036 RESID 219 (T): C 172.870 172.870 173.857 -0.987 RESID 219 (T): CA 65.228 65.228 63.598 1.630 RESID 219 (T): CB 69.773 69.773 69.570 0.202 RESID 219 (T): H 8.284 8.284 7.360 0.924 RESID 220 (I): N 127.765 127.765 126.140 1.625 RESID 220 (I): HA 5.078 5.078 4.672 0.406 RESID 220 (I): C 175.269 175.269 175.290 -0.021 RESID 220 (I): CA 59.781 59.781 59.803 -0.022 RESID 220 (I): CB 37.135 37.135 37.043 0.092 RESID 220 (I): H 9.105 9.105 7.999 1.106 RESID 221 (I): N 119.664 119.664 120.929 -1.265 RESID 221 (I): HA 5.130 5.130 5.108 0.022 RESID 221 (I): C 173.366 173.366 174.060 -0.694 RESID 221 (I): CA 58.756 58.756 58.686 0.070 RESID 221 (I): CB 41.040 41.040 43.125 -2.085 RESID 221 (I): H 9.396 9.396 9.381 0.015 RESID 222 (E): N 124.036 124.036 122.005 2.031 RESID 222 (E): HA 5.224 5.224 4.982 0.242 RESID 222 (E): C 176.422 176.422 175.039 1.383 RESID 222 (E): CA 53.934 53.934 54.406 -0.472 RESID 222 (E): CB 31.947 31.947 32.695 -0.748 RESID 222 (E): H 8.925 8.925 8.541 0.384 RESID 223 (V): N 120.364 120.364 119.343 1.021 RESID 223 (V): HA 5.241 5.241 4.641 0.600 RESID 223 (V): C 174.299 174.299 173.688 0.611 RESID 223 (V): CA 58.105 58.105 59.506 -1.401 RESID 223 (V): CB 34.749 34.749 35.522 -0.773 RESID 223 (V): H 9.263 9.263 8.970 0.293 RESID 224 (N): N 117.075 117.075 121.204 -4.129 RESID 224 (N): HA 4.823 4.823 5.000 -0.177 RESID 224 (N): C 175.775 175.775 175.259 0.516 RESID 224 (N): CA 51.676 51.676 52.497 -0.821 RESID 224 (N): CB 38.253 38.253 38.730 -0.477 RESID 224 (N): H 8.145 8.145 8.758 -0.613 RESID 225 (V): N 118.114 118.114 128.496 -10.382 RESID 225 (V): HA 4.208 4.208 4.243 -0.035 RESID 225 (V): C 176.503 176.503 174.044 2.459 RESID 225 (V): CA 61.270 61.270 61.176 0.094 RESID 225 (V): CB 31.535 31.535 30.994 0.541 RESID 225 (V): H 8.061 8.061 8.395 -0.334 RESID 226 (S): N 117.767 117.767 122.155 -4.388 RESID 226 (S): HA 4.106 4.106 4.455 -0.349 RESID 226 (S): CB 63.326 63.326 63.816 -0.490 RESID 226 (S): H 8.288 8.288 8.265 0.023 RESID 227 (D): HA 4.592 4.592 4.436 0.156 RESID 227 (D): C 176.461 176.461 177.647 -1.186 RESID 227 (D): CA 54.798 54.798 56.537 -1.739 RESID 227 (D): CB 40.675 40.675 40.855 -0.180 RESID 227 (D): H 8.328 8.328 7.873 0.455 RESID 228 (L): N 120.955 120.955 119.001 1.954 RESID 228 (L): HA 4.067 4.067 4.047 0.020 RESID 228 (L): C 178.213 178.213 178.300 -0.087 RESID 228 (L): CA 55.586 55.586 56.443 -0.857 RESID 228 (L): CB 41.627 41.627 42.151 -0.524 RESID 228 (L): H 7.899 7.899 7.834 0.065 RESID 229 (G): N 107.780 107.780 106.816 0.964 RESID 229 (G): C 173.938 173.938 174.130 -0.192 RESID 229 (G): CA 45.781 45.781 45.264 0.517 RESID 229 (G): H 8.260 8.260 7.800 0.460 RESID 230 (I): N 119.892 119.892 115.892 4.000 RESID 230 (I): HA 4.195 4.195 4.607 -0.412 RESID 230 (I): C 176.126 176.126 174.693 1.433 RESID 230 (I): CA 61.273 61.273 59.012 2.261 RESID 230 (I): CB 39.055 39.055 40.808 -1.753 RESID 230 (I): H 8.002 8.002 7.357 0.645 RESID 231 (V): N 124.417 124.417 124.141 0.276 RESID 231 (V): HA 4.128 4.128 4.339 -0.211 RESID 231 (V): C 176.584 176.584 175.951 0.633 RESID 231 (V): CA 63.079 63.079 61.622 1.457 RESID 231 (V): CB 32.462 32.462 32.887 -0.425 RESID 231 (V): H 8.356 8.356 8.264 0.092 RESID 232 (T): N 117.583 117.583 120.781 -3.198 RESID 232 (T): HA 4.448 4.448 4.241 0.207 RESID 232 (T): C 175.049 175.049 174.035 1.014 RESID 232 (T): CA 61.668 61.668 63.562 -1.894 RESID 232 (T): CB 70.458 70.458 69.667 0.791 RESID 232 (T): H 8.227 8.227 8.673 -0.446 RESID 233 (A): N 124.447 124.447 123.672 0.775 RESID 233 (A): HA 4.307 4.307 4.420 -0.113 RESID 233 (A): C 178.159 178.159 176.681 1.478 RESID 233 (A): CA 53.632 53.632 52.255 1.377 RESID 233 (A): CB 18.917 18.917 19.449 -0.532 RESID 233 (A): H 8.526 8.526 7.644 0.882 RESID 234 (S): N 112.507 112.507 117.510 -5.003 RESID 234 (S): HA 4.428 4.428 4.072 0.356 RESID 234 (S): C 175.019 175.019 175.231 -0.212 RESID 234 (S): CA 58.865 58.865 58.838 0.027 RESID 234 (S): CB 63.512 63.512 62.988 0.524 RESID 234 (S): H 8.218 8.218 8.775 -0.557 RESID 235 (G): N 110.835 110.835 107.249 3.586 RESID 235 (G): C 173.963 173.963 175.448 -1.485 RESID 235 (G): CA 45.331 45.331 45.711 -0.380 RESID 235 (G): H 8.220 8.220 8.096 0.124 RESID 236 (K): N 120.718 120.718 118.703 2.015 RESID 236 (K): HA 4.459 4.459 3.919 0.540 RESID 236 (K): C 176.376 176.376 176.372 0.004 RESID 236 (K): CA 56.306 56.306 58.268 -1.962 RESID 236 (K): CB 33.055 33.055 32.252 0.803 RESID 236 (K): H 8.236 8.236 7.700 0.536 RESID 237 (I): N 121.996 121.996 110.392 11.604 RESID 237 (I): HA 4.260 4.260 4.519 -0.259 RESID 237 (I): C 175.363 175.363 175.317 0.046 RESID 237 (I): CA 60.337 60.337 59.122 1.215 RESID 237 (I): CB 38.979 38.979 37.888 1.091 RESID 237 (I): H 8.219 8.219 7.229 0.990 RESID 238 (A): N 128.866 128.866 126.176 2.690 RESID 238 (A): HA 4.551 4.551 4.743 -0.192 RESID 238 (A): C 178.539 178.539 176.433 2.106 RESID 238 (A): CA 52.152 52.152 52.013 0.140 RESID 238 (A): CB 19.485 19.485 18.617 0.868 RESID 238 (A): H 8.666 8.666 7.366 1.300 RESID 239 (W): N 125.192 125.192 123.841 1.351 RESID 239 (W): HA 4.553 4.553 4.734 -0.181 RESID 239 (W): C 176.067 176.067 174.304 1.763 RESID 239 (W): CA 58.255 58.255 56.888 1.367 RESID 239 (W): CB 29.110 29.110 32.458 -3.348 RESID 239 (W): H 8.919 8.919 7.805 1.114 RESID 240 (G): N 110.297 110.297 108.677 1.620 RESID 240 (G): CA 44.765 44.765 44.591 0.174 RESID 240 (G): H 7.861 7.861 8.680 -0.819 RESID 241 (R): HA 5.449 5.449 4.767 0.682 RESID 242 (Y): N 115.177 115.177 118.335 -3.158 RESID 242 (Y): HA 5.856 5.856 5.360 0.496 RESID 242 (Y): C 175.079 175.079 175.277 -0.198 RESID 242 (Y): CA 56.324 56.324 57.651 -1.327 RESID 242 (Y): CB 41.276 41.276 40.592 0.684 RESID 242 (Y): H 7.157 7.157 8.825 -1.668 RESID 243 (A): N 123.753 123.753 123.075 0.678 RESID 243 (A): HA 5.180 5.180 5.074 0.106 RESID 243 (A): C 173.394 173.394 175.198 -1.804 RESID 243 (A): CA 50.169 50.169 50.120 0.049 RESID 243 (A): CB 24.353 24.353 22.924 1.429 RESID 243 (A): H 9.561 9.561 9.292 0.269 RESID 244 (Q): N 121.500 121.500 118.364 3.136 RESID 244 (Q): HA 5.176 5.176 5.529 -0.353 RESID 244 (Q): C 175.512 175.512 175.734 -0.222 RESID 244 (Q): CA 53.952 53.952 53.490 0.462 RESID 244 (Q): CB 32.242 32.242 32.629 -0.387 RESID 244 (Q): H 9.210 9.210 8.926 0.284 RESID 245 (I): N 127.583 127.583 125.589 1.994 RESID 245 (I): HA 4.438 4.438 4.257 0.181 RESID 245 (I): C 178.905 178.905 175.382 3.523 RESID 245 (I): CA 64.004 64.004 61.572 2.432 RESID 245 (I): CB 37.597 37.597 38.270 -0.673 RESID 245 (I): H 9.191 9.191 9.057 0.134 RESID 246 (T): N 120.784 120.784 120.225 0.559 RESID 246 (T): HA 4.449 4.449 4.685 -0.236 RESID 246 (T): C 173.716 173.716 173.223 0.493 RESID 246 (T): CA 61.873 61.873 59.581 2.292 RESID 246 (T): CB 70.087 70.087 68.936 1.151 RESID 246 (T): H 9.423 9.423 8.647 0.776 RESID 247 (N): N 125.130 125.130 123.870 1.260 RESID 247 (N): HA 5.081 5.081 4.731 0.350 RESID 247 (N): C 170.873 170.873 174.711 -3.838 RESID 247 (N): CA 51.058 51.058 53.136 -2.078 RESID 247 (N): CB 39.295 39.295 39.289 0.006 RESID 247 (N): H 8.137 8.137 8.540 -0.403 RESID 248 (N): N 113.422 113.422 120.543 -7.121 RESID 248 (N): HA 5.454 5.454 5.159 0.295 RESID 248 (N): C 173.800 173.800 174.370 -0.570 RESID 248 (N): CA 50.069 50.069 51.018 -0.949 RESID 248 (N): CB 39.193 39.193 38.900 0.293 RESID 248 (N): H 8.056 8.056 7.954 0.102 RESID 249 (P): HA 4.409 4.409 4.387 0.022 RESID 249 (P): C 177.834 177.834 177.553 0.281 RESID 249 (P): CA 65.750 65.750 64.831 0.919 RESID 249 (P): CB 32.889 32.889 31.850 1.039 RESID 250 (E): N 115.320 115.320 117.329 -2.009 RESID 250 (E): HA 4.202 4.202 4.218 -0.016 RESID 250 (E): C 177.711 177.711 177.022 0.689 RESID 250 (E): CA 58.733 58.733 57.605 1.128 RESID 250 (E): CB 29.012 29.012 28.579 0.433 RESID 250 (E): H 9.024 9.024 8.554 0.470 RESID 251 (N): N 115.277 115.277 117.309 -2.032 RESID 251 (N): HA 4.824 4.824 4.717 0.107 RESID 251 (N): C 176.589 176.589 176.494 0.095 RESID 251 (N): CA 54.412 54.412 54.340 0.072 RESID 251 (N): CB 40.176 40.176 40.396 -0.220 RESID 251 (N): H 7.607 7.607 7.603 0.004 RESID 252 (D): N 117.480 117.480 118.041 -0.561 RESID 252 (D): HA 4.624 4.624 4.703 -0.079 RESID 252 (D): C 177.836 177.836 177.463 0.373 RESID 252 (D): CA 55.792 55.792 55.513 0.279 RESID 252 (D): CB 42.149 42.149 42.795 -0.646 RESID 252 (D): H 8.071 8.071 8.511 -0.440 RESID 253 (G): N 108.124 108.124 107.220 0.904 RESID 253 (G): C 172.696 172.696 174.271 -1.575 RESID 253 (G): CA 46.109 46.109 45.492 0.617 RESID 253 (G): H 8.532 8.532 8.244 0.288 RESID 254 (C): N 110.686 110.686 118.144 -7.458 RESID 254 (C): HA 4.377 4.377 4.717 -0.340 RESID 254 (C): C 171.564 171.564 173.478 -1.914 RESID 254 (C): CA 54.893 54.893 56.331 -1.438 RESID 254 (C): CB 29.976 29.976 30.822 -0.846 RESID 254 (C): H 7.396 7.396 7.608 -0.212 RESID 255 (V): N 120.342 120.342 123.297 -2.955 RESID 255 (V): HA 4.073 4.073 4.077 -0.004 RESID 255 (V): C 173.260 173.260 175.034 -1.774 RESID 255 (V): CA 62.205 62.205 62.713 -0.508 RESID 255 (V): CB 33.342 33.342 31.545 1.797 RESID 255 (V): H 9.075 9.075 8.648 0.427 RESID 256 (N): N 125.659 125.659 126.781 -1.122 RESID 256 (N): HA 5.524 5.524 5.278 0.246 RESID 256 (N): C 174.084 174.084 173.814 0.270 RESID 256 (N): CA 50.789 50.789 51.729 -0.940 RESID 256 (N): CB 39.608 39.608 41.699 -2.091 RESID 256 (N): H 8.588 8.588 8.097 0.491 RESID 257 (A): N 123.453 123.453 122.665 0.788 RESID 257 (A): HA 5.336 5.336 5.205 0.131 RESID 257 (A): C 173.777 173.777 174.647 -0.870 RESID 257 (A): CA 50.698 50.698 50.343 0.355 RESID 257 (A): CB 24.179 24.179 23.188 0.991 RESID 257 (A): H 8.966 8.966 9.142 -0.176 RESID 258 (V): N 120.758 120.758 121.713 -0.955 RESID 258 (V): HA 5.036 5.036 4.936 0.100 RESID 258 (V): CA 58.376 58.376 58.910 -0.534 RESID 258 (V): CB 34.600 34.600 35.632 -1.032 RESID 258 (V): H 8.959 8.959 8.936 0.023 RESID 259 (L): N 130.103 130.103 129.540 0.563 RESID 259 (L): HA 3.949 3.949 4.456 -0.507 RESID 259 (L): C 176.255 176.255 175.524 0.731 RESID 259 (L): CA 55.787 55.787 54.164 1.623 RESID 259 (L): CB 44.138 44.138 42.977 1.161 RESID 259 (L): H 8.540 8.540 7.886 0.654 RESID 260 (L): N 125.895 125.895 126.539 -0.644 RESID 260 (L): HA 4.384 4.384 4.791 -0.407 RESID 260 (L): C 176.602 176.602 175.711 0.891 RESID 260 (L): CA 55.241 55.241 54.123 1.118 RESID 260 (L): CB 40.474 40.474 42.945 -2.471 RESID 260 (L): H 8.361 8.361 7.955 0.406 N HA C CA CB H RESID 170 (R): 4.214 0.056 -0.587 0.508 2.034 0.076 RESID 171 (F): 1.323 0.224 0.847 -0.036 1.549 0.077 RESID 172 (I): 0.594 -0.051 1.259 0.058 -1.050 0.659 RESID 173 (R): -1.493 -0.175 -0.098 1.087 -1.409 0.106 RESID 174 (P): ----- 0.038 0.633 -2.613 0.040 ----- RESID 175 (M): 10.350 -0.027 2.584 -0.419 -1.974 0.871 RESID 176 (G): 1.148 ----- 1.005 0.397 ----- 0.712 RESID 177 (L): -1.865 -0.467 1.133 1.123 1.170 0.181 RESID 178 (R): -2.468 -0.023 0.097 0.117 0.215 0.134 RESID 179 (Y): -1.600 -0.081 0.266 1.042 -1.166 -0.409 RESID 180 (K): -4.461 0.085 1.621 0.174 2.187 -0.108 RESID 181 (K): -5.882 0.300 -0.534 -1.444 0.776 -0.159 RESID 182 (A): -5.686 0.068 0.643 -1.204 -0.133 0.053 RESID 183 (N): 1.455 -0.078 -0.304 0.724 -0.859 0.652 RESID 184 (V): 1.592 0.147 -1.428 0.407 1.372 0.859 RESID 185 (T): -0.218 0.540 0.000 -1.026 1.541 0.024 RESID 186 (H): 2.752 -0.637 1.630 0.254 1.463 -0.084 RESID 187 (P): ----- 0.171 -0.770 -0.670 -0.108 ----- RESID 188 (T): 2.751 0.270 ----- -0.708 -0.407 0.604 RESID 189 (L): 3.592 -0.287 ----- 0.096 0.261 0.452 RESID 190 (N): -2.180 -0.150 ----- -0.072 -0.757 0.259 RESID 191 (V): -5.728 0.190 ----- -1.183 -0.254 -0.945 RESID 192 (T): -0.017 0.214 ----- 1.630 1.242 0.554 RESID 193 (V): -3.199 0.157 -0.394 -1.510 -0.272 0.060 RESID 194 (Q): -1.735 0.550 0.417 -0.638 0.751 0.154 RESID 195 (L): -3.319 0.371 -0.072 -0.480 1.082 0.289 RESID 196 (P): ----- 0.031 0.112 -0.178 1.041 ----- RESID 197 (I): -0.773 0.060 -0.598 2.572 2.491 -0.319 RESID 198 (L): -1.545 0.201 -0.081 -0.263 1.714 1.126 RESID 199 (S): -0.208 -0.044 -0.048 0.867 0.112 0.082 RESID 200 (V): -0.448 -0.515 0.649 1.555 -0.594 0.440 RESID 201 (K): 4.253 -0.446 0.604 1.603 -3.549 -0.259 RESID 202 (K): 1.906 -0.026 -0.097 -0.084 0.934 0.035 RESID 203 (N): 2.579 0.269 0.289 0.766 -0.224 0.301 RESID 204 (P): ----- -0.144 0.413 -0.203 -0.183 ----- RESID 205 (S): 1.036 -0.085 -2.671 0.272 -1.185 0.222 RESID 206 (N): -1.600 0.397 -1.311 ----- 2.130 -0.617 RESID 207 (P): ----- 0.041 2.009 1.609 0.299 ----- RESID 208 (L): -0.411 -0.122 1.181 2.150 -0.046 1.105 RESID 209 (Y): -4.632 0.270 -0.039 ----- -1.269 -0.629 RESID 210 (T): 6.363 -0.107 0.281 3.593 -1.922 0.567 RESID 211 (Q): 3.495 0.083 -0.193 -1.105 0.258 -0.058 RESID 212 (L): 6.334 -0.470 2.061 1.049 -1.870 0.494 RESID 213 (G): -0.028 ----- 0.715 0.527 ----- -0.150 RESID 214 (V): -3.517 -0.292 0.783 1.355 -1.451 -0.464 RESID 215 (L): -1.501 0.040 -1.083 -0.948 -0.514 0.300 RESID 216 (T): -2.580 0.106 1.298 -0.029 0.902 -0.781 RESID 217 (K): 5.853 -0.280 0.470 2.600 0.076 0.579 RESID 218 (G): 5.264 ----- 0.227 0.337 ----- -0.204 RESID 219 (T): 1.770 -0.036 -0.987 1.630 0.202 0.924 RESID 220 (I): 1.625 0.406 -0.021 -0.022 0.092 1.106 RESID 221 (I): -1.265 0.022 -0.694 0.070 -2.085 0.015 RESID 222 (E): 2.031 0.242 1.383 -0.472 -0.748 0.384 RESID 223 (V): 1.021 0.600 0.611 -1.401 -0.773 0.293 RESID 224 (N): -4.129 -0.177 0.516 -0.821 -0.477 -0.613 RESID 225 (V): -10.382 -0.035 2.459 0.094 0.541 -0.334 RESID 226 (S): -4.388 -0.349 ----- ----- -0.490 0.023 RESID 227 (D): ----- 0.156 -1.186 -1.739 -0.180 0.455 RESID 228 (L): 1.954 0.020 -0.087 -0.857 -0.524 0.065 RESID 229 (G): 0.964 ----- -0.192 0.517 ----- 0.460 RESID 230 (I): 4.000 -0.412 1.433 2.261 -1.753 0.645 RESID 231 (V): 0.276 -0.211 0.633 1.457 -0.425 0.092 RESID 232 (T): -3.198 0.207 1.014 -1.894 0.791 -0.446 RESID 233 (A): 0.775 -0.113 1.478 1.377 -0.532 0.882 RESID 234 (S): -5.003 0.356 -0.212 0.027 0.524 -0.557 RESID 235 (G): 3.586 ----- -1.485 -0.380 ----- 0.124 RESID 236 (K): 2.015 0.540 0.004 -1.962 0.803 0.536 RESID 237 (I): 11.604 -0.259 0.046 1.215 1.091 0.990 RESID 238 (A): 2.690 -0.192 2.106 0.140 0.868 1.300 RESID 239 (W): 1.351 -0.181 1.763 1.367 -3.348 1.114 RESID 240 (G): 1.620 ----- ----- 0.174 ----- -0.819 RESID 241 (R): ----- 0.682 ----- ----- ----- ----- RESID 242 (Y): -3.158 0.496 -0.198 -1.327 0.684 -1.668 RESID 243 (A): 0.678 0.106 -1.804 0.049 1.429 0.269 RESID 244 (Q): 3.136 -0.353 -0.222 0.462 -0.387 0.284 RESID 245 (I): 1.994 0.181 3.523 2.432 -0.673 0.134 RESID 246 (T): 0.559 -0.236 0.493 2.292 1.151 0.776 RESID 247 (N): 1.260 0.350 -3.838 -2.078 0.006 -0.403 RESID 248 (N): -7.121 0.295 -0.570 -0.949 0.293 0.102 RESID 249 (P): ----- 0.022 0.281 0.919 1.039 ----- RESID 250 (E): -2.009 -0.016 0.689 1.128 0.433 0.470 RESID 251 (N): -2.032 0.107 0.095 0.072 -0.220 0.004 RESID 252 (D): -0.561 -0.079 0.373 0.279 -0.646 -0.440 RESID 253 (G): 0.904 ----- -1.575 0.617 ----- 0.288 RESID 254 (C): -7.458 -0.340 -1.914 -1.438 -0.846 -0.212 RESID 255 (V): -2.955 -0.004 -1.774 -0.508 1.797 0.427 RESID 256 (N): -1.122 0.246 0.270 -0.940 -2.091 0.491 RESID 257 (A): 0.788 0.131 -0.870 0.355 0.991 -0.176 RESID 258 (V): -0.955 0.100 ----- -0.534 -1.032 0.023 RESID 259 (L): 0.563 -0.507 0.731 1.623 1.161 0.654 RESID 260 (L): -0.644 -0.407 0.891 1.118 -2.471 0.406 DATA CS_STAT_INFO N RMS: 3.604 ppm Count: 84 Average Difference: -0.029 +/- 3.626 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 99 Average Difference: -0.042 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.189 ppm Count: 83 Average Difference: -0.178 +/- 1.183 ppm DATA CS_STAT_INFO CA RMS: 1.208 ppm Count: 88 Average Difference: -0.197 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 1.218 ppm Count: 84 Average Difference: 0.009 +/- 1.225 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 85 Average Difference: -0.172 +/- 0.528 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 169 (E): N 123.017 123.017 121.132 1.885 RESID 169 (E): HA 4.218 4.218 4.365 -0.147 RESID 169 (E): C 175.857 175.857 176.151 -0.294 RESID 169 (E): CA 56.438 56.438 55.865 0.573 RESID 169 (E): CB 30.555 30.555 30.134 0.421 RESID 169 (E): H 8.234 8.234 8.321 -0.087 RESID 170 (R): N 121.590 121.590 120.170 1.420 RESID 170 (R): HA 4.221 4.221 4.031 0.190 RESID 170 (R): C 175.632 175.632 175.780 -0.148 RESID 170 (R): CA 56.653 56.653 56.525 0.128 RESID 170 (R): CB 30.939 30.939 30.620 0.319 RESID 170 (R): H 8.360 8.360 7.696 0.664 RESID 171 (F): N 121.537 121.537 121.067 0.470 RESID 171 (F): HA 4.692 4.692 4.588 0.104 RESID 171 (F): C 175.340 175.340 176.820 -1.480 RESID 171 (F): CA 57.515 57.515 58.368 -0.853 RESID 171 (F): CB 39.733 39.733 39.341 0.392 RESID 171 (F): H 8.364 8.364 8.152 0.212 RESID 172 (I): N 123.567 123.567 123.950 -0.383 RESID 172 (I): HA 4.175 4.175 4.322 -0.147 RESID 172 (I): C 175.368 175.368 175.796 -0.428 RESID 172 (I): CA 60.437 60.437 61.041 -0.604 RESID 172 (I): CB 39.111 39.111 37.952 1.159 RESID 172 (I): H 8.357 8.357 8.619 -0.262 RESID 173 (R): N 126.630 126.630 128.770 -2.140 RESID 173 (R): HA 4.540 4.540 4.743 -0.203 RESID 173 (R): C 174.024 174.024 175.007 -0.983 RESID 173 (R): CA 54.026 54.026 53.963 0.063 RESID 173 (R): CB 30.177 30.177 30.870 -0.693 RESID 173 (R): H 8.497 8.497 8.595 -0.098 RESID 174 (P): HA 4.432 4.432 4.652 -0.220 RESID 174 (P): C 177.033 177.033 177.055 -0.022 RESID 174 (P): CA 62.986 62.986 64.162 -1.176 RESID 174 (P): CB 32.146 32.146 32.471 -0.325 RESID 175 (M): N 121.354 121.354 118.355 2.999 RESID 175 (M): HA 4.433 4.433 4.618 -0.185 RESID 175 (M): C 176.909 176.909 174.623 2.286 RESID 175 (M): CA 55.790 55.790 55.111 0.679 RESID 175 (M): CB 32.922 32.922 33.038 -0.116 RESID 175 (M): H 8.624 8.624 7.765 0.859 RESID 176 (G): N 109.774 109.774 108.873 0.901 RESID 176 (G): C 173.994 173.994 173.068 0.926 RESID 176 (G): CA 45.245 45.245 44.820 0.425 RESID 176 (G): H 8.521 8.521 8.155 0.366 RESID 177 (L): N 120.972 120.972 121.338 -0.366 RESID 177 (L): HA 4.299 4.299 4.897 -0.598 RESID 177 (L): C 178.027 178.027 176.764 1.263 RESID 177 (L): CA 55.010 55.010 53.941 1.069 RESID 177 (L): CB 42.716 42.716 43.972 -1.256 RESID 177 (L): H 8.188 8.188 7.968 0.220 RESID 178 (R): N 121.829 121.829 122.275 -0.446 RESID 178 (R): HA 3.932 3.932 4.191 -0.259 RESID 178 (R): C 175.675 175.675 176.425 -0.750 RESID 178 (R): CA 57.426 57.426 57.227 0.199 RESID 178 (R): CB 30.615 30.615 30.710 -0.095 RESID 178 (R): H 8.676 8.676 8.458 0.218 RESID 179 (Y): N 115.195 115.195 119.921 -4.726 RESID 179 (Y): HA 4.660 4.660 4.662 -0.002 RESID 179 (Y): C 174.647 174.647 174.036 0.611 RESID 179 (Y): CA 56.794 56.794 57.207 -0.413 RESID 179 (Y): CB 40.680 40.680 40.403 0.277 RESID 179 (Y): H 7.149 7.149 7.768 -0.619 RESID 180 (K): N 118.411 118.411 127.584 -9.173 RESID 180 (K): HA 4.467 4.467 4.310 0.157 RESID 180 (K): C 177.159 177.159 175.416 1.743 RESID 180 (K): CA 56.282 56.282 56.229 0.053 RESID 180 (K): CB 33.887 33.887 31.916 1.971 RESID 180 (K): H 8.749 8.749 8.275 0.474 RESID 181 (K): N 117.926 117.926 124.012 -6.086 RESID 181 (K): HA 5.144 5.144 5.053 0.091 RESID 181 (K): C 173.760 173.760 175.005 -1.245 RESID 181 (K): CA 54.499 54.499 55.021 -0.522 RESID 181 (K): CB 37.030 37.030 36.904 0.126 RESID 181 (K): H 7.934 7.934 7.932 0.002 RESID 182 (A): N 121.012 121.012 124.082 -3.070 RESID 182 (A): HA 4.880 4.880 4.821 0.059 RESID 182 (A): C 175.287 175.287 174.789 0.498 RESID 182 (A): CA 49.657 49.657 50.273 -0.616 RESID 182 (A): CB 22.712 22.712 23.082 -0.370 RESID 182 (A): H 9.108 9.108 8.863 0.245 RESID 183 (N): N 120.384 120.384 119.864 0.520 RESID 183 (N): HA 4.865 4.865 4.882 -0.017 RESID 183 (N): C 174.306 174.306 174.492 -0.186 RESID 183 (N): CA 52.808 52.808 52.757 0.051 RESID 183 (N): CB 37.769 37.769 39.443 -1.674 RESID 183 (N): H 9.303 9.303 8.599 0.704 RESID 184 (V): N 130.615 130.615 129.004 1.611 RESID 184 (V): HA 4.780 4.780 4.899 -0.119 RESID 184 (V): C 174.479 174.479 175.631 -1.152 RESID 184 (V): CA 61.981 61.981 61.158 0.823 RESID 184 (V): CB 32.983 32.983 32.191 0.791 RESID 184 (V): H 9.681 9.681 8.899 0.782 RESID 185 (T): N 125.106 125.106 124.226 0.880 RESID 185 (T): HA 5.321 5.321 5.035 0.286 RESID 185 (T): C 173.324 173.324 173.462 -0.138 RESID 185 (T): CA 61.313 61.313 61.019 0.294 RESID 185 (T): CB 71.082 71.082 69.993 1.089 RESID 185 (T): H 9.208 9.208 8.796 0.412 RESID 186 (H): N 130.325 130.325 126.040 4.285 RESID 186 (H): HA 4.313 4.313 5.056 -0.743 RESID 186 (H): C 175.745 175.745 174.474 1.271 RESID 186 (H): CA 54.197 54.197 54.143 0.054 RESID 186 (H): CB 31.902 31.902 30.889 1.013 RESID 186 (H): H 9.248 9.248 9.263 -0.015 RESID 187 (P): HA 4.487 4.487 4.373 0.114 RESID 187 (P): C 177.240 177.240 177.864 -0.624 RESID 187 (P): CA 64.271 64.271 65.171 -0.900 RESID 187 (P): CB 31.891 31.891 31.964 -0.073 RESID 188 (T): N 114.479 114.479 110.363 4.116 RESID 188 (T): HA 4.510 4.510 4.274 0.236 RESID 188 (T): CA 63.550 63.550 64.120 -0.570 RESID 188 (T): CB 68.812 68.812 69.102 -0.290 RESID 188 (T): H 8.812 8.812 8.208 0.604 RESID 189 (L): N 121.471 121.471 120.101 1.370 RESID 189 (L): HA 4.176 4.176 4.482 -0.306 RESID 189 (L): CA 55.220 55.220 54.681 0.539 RESID 189 (L): CB 42.949 42.949 43.377 -0.428 RESID 189 (L): H 8.000 8.000 7.459 0.541 RESID 190 (N): N 114.729 114.729 117.840 -3.111 RESID 190 (N): HA 4.322 4.322 4.438 -0.116 RESID 190 (N): CA 54.349 54.349 54.544 -0.195 RESID 190 (N): CB 36.868 36.868 37.105 -0.237 RESID 190 (N): H 8.439 8.439 8.341 0.098 RESID 191 (V): N 112.177 112.177 118.503 -6.326 RESID 191 (V): HA 4.657 4.657 4.481 0.176 RESID 191 (V): CA 59.835 59.835 60.175 -0.340 RESID 191 (V): CB 35.804 35.804 35.195 0.609 RESID 191 (V): H 6.876 6.876 7.584 -0.708 RESID 192 (T): N 121.905 121.905 123.802 -1.897 RESID 192 (T): HA 5.592 5.592 5.215 0.377 RESID 192 (T): CA 61.990 61.990 61.691 0.298 RESID 192 (T): CB 70.701 70.701 69.687 1.014 RESID 192 (T): H 8.846 8.846 8.554 0.292 RESID 193 (V): N 123.840 123.840 126.095 -2.255 RESID 193 (V): HA 4.589 4.589 4.410 0.179 RESID 193 (V): C 174.017 174.017 174.066 -0.049 RESID 193 (V): CA 59.411 59.411 60.532 -1.121 RESID 193 (V): CB 35.872 35.872 36.369 -0.497 RESID 193 (V): H 9.208 9.208 9.207 0.001 RESID 194 (Q): N 124.177 124.177 124.667 -0.490 RESID 194 (Q): HA 5.346 5.346 4.554 0.792 RESID 194 (Q): C 175.635 175.635 175.259 0.376 RESID 194 (Q): CA 55.482 55.482 56.425 -0.943 RESID 194 (Q): CB 29.928 29.928 29.149 0.779 RESID 194 (Q): H 8.734 8.734 8.593 0.141 RESID 195 (L): N 125.422 125.422 128.036 -2.614 RESID 195 (L): HA 5.256 5.256 4.885 0.371 RESID 195 (L): C 174.002 174.002 174.165 -0.163 RESID 195 (L): CA 51.352 51.352 51.758 -0.406 RESID 195 (L): CB 45.187 45.187 44.503 0.684 RESID 195 (L): H 9.093 9.093 8.722 0.371 RESID 196 (P): HA 4.778 4.778 4.864 -0.086 RESID 196 (P): C 176.333 176.333 176.095 0.238 RESID 196 (P): CA 62.654 62.654 62.290 0.364 RESID 196 (P): CB 33.095 33.095 32.297 0.798 RESID 197 (I): N 122.038 122.038 120.926 1.112 RESID 197 (I): HA 4.103 4.103 4.136 -0.033 RESID 197 (I): C 176.160 176.160 176.118 0.042 RESID 197 (I): CA 62.084 62.084 58.697 3.387 RESID 197 (I): CB 39.113 39.113 36.757 2.356 RESID 197 (I): H 8.048 8.048 8.418 -0.370 RESID 198 (L): N 127.609 127.609 127.311 0.298 RESID 198 (L): HA 4.469 4.469 4.208 0.261 RESID 198 (L): C 177.255 177.255 177.357 -0.102 RESID 198 (L): CA 56.144 56.144 57.138 -0.994 RESID 198 (L): CB 43.788 43.788 42.490 1.298 RESID 198 (L): H 9.379 9.379 8.758 0.621 RESID 199 (S): N 110.208 110.208 112.558 -2.350 RESID 199 (S): HA 4.608 4.608 4.693 -0.085 RESID 199 (S): C 172.068 172.068 172.269 -0.201 RESID 199 (S): CA 58.459 58.459 57.901 0.557 RESID 199 (S): CB 64.522 64.522 66.041 -1.519 RESID 199 (S): H 7.790 7.790 7.584 0.206 RESID 200 (V): N 119.417 119.417 119.885 -0.468 RESID 200 (V): HA 4.461 4.461 4.483 -0.022 RESID 200 (V): C 175.181 175.181 174.860 0.321 RESID 200 (V): CA 61.961 61.961 60.696 1.265 RESID 200 (V): CB 34.174 34.174 33.138 1.036 RESID 200 (V): H 8.801 8.801 8.443 0.358 RESID 201 (K): N 128.363 128.363 125.508 2.855 RESID 201 (K): HA 4.285 4.285 4.771 -0.486 RESID 201 (K): C 176.327 176.327 175.467 0.860 RESID 201 (K): CA 56.231 56.231 54.619 1.612 RESID 201 (K): CB 33.008 33.008 36.905 -3.897 RESID 201 (K): H 8.792 8.792 8.465 0.327 RESID 202 (K): N 124.034 124.034 121.849 2.185 RESID 202 (K): HA 4.277 4.277 4.501 -0.224 RESID 202 (K): C 175.309 175.309 175.202 0.107 RESID 202 (K): CA 56.737 56.737 55.314 1.423 RESID 202 (K): CB 34.051 34.051 33.251 0.800 RESID 202 (K): H 8.459 8.459 8.323 0.136 RESID 203 (N): N 124.113 124.113 119.779 4.334 RESID 203 (N): HA 5.122 5.122 4.923 0.199 RESID 203 (N): C 174.325 174.325 175.310 -0.985 RESID 203 (N): CA 50.724 50.724 51.995 -1.271 RESID 203 (N): CB 39.436 39.436 37.854 1.582 RESID 203 (N): H 8.807 8.807 8.538 0.269 RESID 204 (P): HA 4.338 4.338 4.397 -0.059 RESID 204 (P): C 177.070 177.070 176.766 0.304 RESID 204 (P): CA 64.056 64.056 64.346 -0.290 RESID 204 (P): CB 32.210 32.210 31.705 0.505 RESID 205 (S): N 113.405 113.405 110.792 2.613 RESID 205 (S): HA 4.409 4.409 4.342 0.067 RESID 205 (S): C 173.886 173.886 174.406 -0.520 RESID 205 (S): CA 59.106 59.106 58.017 1.089 RESID 205 (S): CB 63.490 63.490 63.028 0.462 RESID 205 (S): H 8.208 8.208 7.879 0.329 RESID 206 (N): N 119.676 119.676 121.304 -1.628 RESID 206 (N): HA 4.991 4.991 5.031 -0.040 RESID 206 (N): C 173.507 173.507 172.784 0.723 RESID 206 (N): CB 39.013 39.013 39.986 -0.973 RESID 206 (N): H 7.858 7.858 7.731 0.127 RESID 207 (P): HA 4.468 4.468 4.705 -0.237 RESID 207 (P): C 177.593 177.593 175.989 1.604 RESID 207 (P): CA 64.074 64.074 62.195 1.879 RESID 207 (P): CB 32.192 32.192 32.208 -0.016 RESID 208 (L): N 119.718 119.718 123.425 -3.707 RESID 208 (L): HA 4.249 4.249 4.145 0.104 RESID 208 (L): C 177.857 177.857 177.864 -0.007 RESID 208 (L): CA 56.117 56.117 54.507 1.610 RESID 208 (L): CB 41.737 41.737 42.755 -1.018 RESID 208 (L): H 8.262 8.262 8.264 -0.002 RESID 209 (Y): N 118.906 118.906 120.101 -1.195 RESID 209 (Y): HA 4.579 4.579 4.357 0.222 RESID 209 (Y): C 176.746 176.746 177.208 -0.462 RESID 209 (Y): CB 37.843 37.843 38.802 -0.959 RESID 209 (Y): H 7.898 7.898 8.515 -0.617 RESID 210 (T): N 115.113 115.113 110.010 5.103 RESID 210 (T): HA 4.513 4.513 4.427 0.086 RESID 210 (T): C 175.002 175.002 174.159 0.843 RESID 210 (T): CA 63.531 63.531 62.859 0.671 RESID 210 (T): CB 69.387 69.387 69.499 -0.111 RESID 210 (T): H 7.913 7.913 7.879 0.034 RESID 211 (Q): N 121.898 121.898 122.654 -0.756 RESID 211 (Q): HA 4.259 4.259 4.584 -0.325 RESID 211 (Q): C 176.295 176.295 175.483 0.812 RESID 211 (Q): CA 56.469 56.469 55.369 1.100 RESID 211 (Q): CB 29.197 29.197 28.752 0.445 RESID 211 (Q): H 8.260 8.260 8.238 0.022 RESID 212 (L): N 120.746 120.746 124.297 -3.551 RESID 212 (L): HA 4.304 4.304 4.499 -0.195 RESID 212 (L): C 177.850 177.850 178.038 -0.188 RESID 212 (L): CA 55.182 55.182 55.148 0.034 RESID 212 (L): CB 42.721 42.721 42.882 -0.161 RESID 212 (L): H 8.188 8.188 8.006 0.182 RESID 213 (G): N 109.048 109.048 106.479 2.569 RESID 213 (G): C 173.603 173.603 173.264 0.339 RESID 213 (G): CA 45.704 45.704 45.348 0.356 RESID 213 (G): H 8.403 8.403 8.561 -0.158 RESID 214 (V): N 118.773 118.773 119.900 -1.127 RESID 214 (V): HA 4.072 4.072 4.323 -0.251 RESID 214 (V): C 175.476 175.476 174.794 0.682 RESID 214 (V): CA 62.328 62.328 61.008 1.320 RESID 214 (V): CB 32.775 32.775 34.177 -1.402 RESID 214 (V): H 7.664 7.664 7.529 0.135 RESID 215 (L): N 125.164 125.164 123.763 1.401 RESID 215 (L): HA 4.501 4.501 4.749 -0.248 RESID 215 (L): C 175.367 175.367 176.226 -0.859 RESID 215 (L): CA 54.124 54.124 54.674 -0.550 RESID 215 (L): CB 41.988 41.988 42.330 -0.342 RESID 215 (L): H 8.596 8.596 8.268 0.328 RESID 216 (T): N 111.230 111.230 113.119 -1.889 RESID 216 (T): HA 4.747 4.747 4.655 0.092 RESID 216 (T): C 174.661 174.661 174.377 0.284 RESID 216 (T): CA 59.046 59.046 59.632 -0.586 RESID 216 (T): CB 72.100 72.100 71.093 1.007 RESID 216 (T): H 7.301 7.301 8.028 -0.727 RESID 217 (K): N 125.488 125.488 120.718 4.770 RESID 217 (K): HA 3.919 3.919 4.168 -0.249 RESID 217 (K): C 177.698 177.698 177.793 -0.095 RESID 217 (K): CA 59.931 59.931 56.940 2.991 RESID 217 (K): CB 32.341 32.341 32.341 -0.000 RESID 217 (K): H 9.199 9.199 8.325 0.874 RESID 218 (G): N 115.540 115.540 110.605 4.935 RESID 218 (G): C 174.609 174.609 174.562 0.047 RESID 218 (G): CA 44.893 44.893 44.874 0.019 RESID 218 (G): H 8.911 8.911 9.097 -0.186 RESID 219 (T): N 119.730 119.730 113.222 6.508 RESID 219 (T): HA 4.214 4.214 4.394 -0.180 RESID 219 (T): C 172.870 172.870 173.516 -0.646 RESID 219 (T): CA 65.228 65.228 61.309 3.919 RESID 219 (T): CB 69.773 69.773 69.961 -0.188 RESID 219 (T): H 8.284 8.284 7.260 1.024 RESID 220 (I): N 127.765 127.765 122.084 5.681 RESID 220 (I): HA 5.078 5.078 4.950 0.128 RESID 220 (I): C 175.269 175.269 175.173 0.096 RESID 220 (I): CA 59.781 59.781 59.260 0.521 RESID 220 (I): CB 37.135 37.135 38.045 -0.910 RESID 220 (I): H 9.105 9.105 7.900 1.205 RESID 221 (I): N 119.664 119.664 120.977 -1.313 RESID 221 (I): HA 5.130 5.130 5.196 -0.066 RESID 221 (I): C 173.366 173.366 174.084 -0.718 RESID 221 (I): CA 58.756 58.756 58.564 0.192 RESID 221 (I): CB 41.040 41.040 42.730 -1.690 RESID 221 (I): H 9.396 9.396 9.215 0.181 RESID 222 (E): N 124.036 124.036 122.060 1.976 RESID 222 (E): HA 5.224 5.224 4.836 0.388 RESID 222 (E): C 176.422 176.422 175.141 1.281 RESID 222 (E): CA 53.934 53.934 54.800 -0.867 RESID 222 (E): CB 31.947 31.947 32.564 -0.617 RESID 222 (E): H 8.925 8.925 8.662 0.263 RESID 223 (V): N 120.364 120.364 120.525 -0.161 RESID 223 (V): HA 5.241 5.241 4.567 0.674 RESID 223 (V): C 174.299 174.299 173.724 0.575 RESID 223 (V): CA 58.105 58.105 59.164 -1.059 RESID 223 (V): CB 34.749 34.749 35.178 -0.429 RESID 223 (V): H 9.263 9.263 9.040 0.223 RESID 224 (N): N 117.075 117.075 121.357 -4.282 RESID 224 (N): HA 4.823 4.823 4.951 -0.128 RESID 224 (N): C 175.775 175.775 174.889 0.886 RESID 224 (N): CA 51.676 51.676 52.435 -0.759 RESID 224 (N): CB 38.253 38.253 39.368 -1.115 RESID 224 (N): H 8.145 8.145 8.817 -0.672 RESID 225 (V): N 118.114 118.114 128.653 -10.539 RESID 225 (V): HA 4.208 4.208 4.479 -0.271 RESID 225 (V): C 176.503 176.503 174.205 2.298 RESID 225 (V): CA 61.270 61.270 59.959 1.311 RESID 225 (V): CB 31.535 31.535 30.590 0.945 RESID 225 (V): H 8.061 8.061 8.286 -0.225 RESID 226 (S): N 117.767 117.767 122.350 -4.583 RESID 226 (S): HA 4.106 4.106 4.592 -0.486 RESID 226 (S): CB 63.326 63.326 64.397 -1.071 RESID 226 (S): H 8.288 8.288 7.928 0.360 RESID 227 (D): HA 4.592 4.592 4.683 -0.091 RESID 227 (D): C 176.461 176.461 177.432 -0.971 RESID 227 (D): CA 54.798 54.798 54.318 0.480 RESID 227 (D): CB 40.675 40.675 40.702 -0.027 RESID 227 (D): H 8.328 8.328 8.250 0.078 RESID 228 (L): N 120.955 120.955 119.707 1.248 RESID 228 (L): HA 4.067 4.067 4.082 -0.015 RESID 228 (L): C 178.213 178.213 178.185 0.028 RESID 228 (L): CA 55.586 55.586 56.520 -0.934 RESID 228 (L): CB 41.627 41.627 42.123 -0.496 RESID 228 (L): H 7.899 7.899 8.132 -0.233 RESID 229 (G): N 107.780 107.780 105.595 2.185 RESID 229 (G): C 173.938 173.938 174.197 -0.259 RESID 229 (G): CA 45.781 45.781 44.660 1.121 RESID 229 (G): H 8.260 8.260 8.221 0.039 RESID 230 (I): N 119.892 119.892 118.353 1.539 RESID 230 (I): HA 4.195 4.195 4.615 -0.420 RESID 230 (I): C 176.126 176.126 174.246 1.880 RESID 230 (I): CA 61.273 61.273 60.624 0.649 RESID 230 (I): CB 39.055 39.055 40.283 -1.228 RESID 230 (I): H 8.002 8.002 7.509 0.493 RESID 231 (V): N 124.417 124.417 118.641 5.776 RESID 231 (V): HA 4.128 4.128 4.540 -0.412 RESID 231 (V): C 176.584 176.584 175.914 0.670 RESID 231 (V): CA 63.079 63.079 61.021 2.058 RESID 231 (V): CB 32.462 32.462 34.439 -1.977 RESID 231 (V): H 8.356 8.356 7.926 0.430 RESID 232 (T): N 117.583 117.583 116.057 1.526 RESID 232 (T): HA 4.448 4.448 4.419 0.029 RESID 232 (T): C 175.049 175.049 174.796 0.253 RESID 232 (T): CA 61.668 61.668 63.975 -2.307 RESID 232 (T): CB 70.458 70.458 69.804 0.654 RESID 232 (T): H 8.227 8.227 8.660 -0.433 RESID 233 (A): N 124.447 124.447 122.604 1.843 RESID 233 (A): HA 4.307 4.307 4.443 -0.136 RESID 233 (A): C 178.159 178.159 176.673 1.486 RESID 233 (A): CA 53.632 53.632 52.070 1.562 RESID 233 (A): CB 18.917 18.917 19.907 -0.990 RESID 233 (A): H 8.526 8.526 8.087 0.439 RESID 234 (S): N 112.507 112.507 114.088 -1.581 RESID 234 (S): HA 4.428 4.428 4.490 -0.062 RESID 234 (S): C 175.019 175.019 174.830 0.189 RESID 234 (S): CA 58.865 58.865 58.304 0.561 RESID 234 (S): CB 63.512 63.512 64.519 -1.007 RESID 234 (S): H 8.218 8.218 7.824 0.394 RESID 235 (G): N 110.835 110.835 110.774 0.061 RESID 235 (G): C 173.963 173.963 175.268 -1.305 RESID 235 (G): CA 45.331 45.331 45.612 -0.281 RESID 235 (G): H 8.220 8.220 8.373 -0.153 RESID 236 (K): N 120.718 120.718 120.477 0.241 RESID 236 (K): HA 4.459 4.459 4.032 0.427 RESID 236 (K): C 176.376 176.376 176.537 -0.161 RESID 236 (K): CA 56.306 56.306 58.914 -2.608 RESID 236 (K): CB 33.055 33.055 32.906 0.150 RESID 236 (K): H 8.236 8.236 7.594 0.642 RESID 237 (I): N 121.996 121.996 110.509 11.487 RESID 237 (I): HA 4.260 4.260 4.607 -0.347 RESID 237 (I): C 175.363 175.363 174.519 0.844 RESID 237 (I): CA 60.337 60.337 58.940 1.397 RESID 237 (I): CB 38.979 38.979 37.788 1.192 RESID 237 (I): H 8.219 8.219 7.821 0.398 RESID 238 (A): N 128.866 128.866 124.378 4.488 RESID 238 (A): HA 4.551 4.551 4.721 -0.170 RESID 238 (A): C 178.539 178.539 175.475 3.064 RESID 238 (A): CA 52.152 52.152 50.865 1.287 RESID 238 (A): CB 19.485 19.485 19.482 0.003 RESID 238 (A): H 8.666 8.666 6.814 1.852 RESID 239 (W): N 125.192 125.192 123.322 1.870 RESID 239 (W): HA 4.553 4.553 4.811 -0.258 RESID 239 (W): C 176.067 176.067 174.590 1.477 RESID 239 (W): CA 58.255 58.255 56.307 1.948 RESID 239 (W): CB 29.110 29.110 33.764 -4.654 RESID 239 (W): H 8.919 8.919 8.773 0.146 RESID 240 (G): N 110.297 110.297 109.823 0.474 RESID 240 (G): CA 44.765 44.765 44.276 0.489 RESID 240 (G): H 7.861 7.861 8.805 -0.944 RESID 241 (R): HA 5.449 5.449 4.664 0.785 RESID 242 (Y): N 115.177 115.177 118.664 -3.487 RESID 242 (Y): HA 5.856 5.856 5.341 0.515 RESID 242 (Y): C 175.079 175.079 175.247 -0.168 RESID 242 (Y): CA 56.324 56.324 57.589 -1.265 RESID 242 (Y): CB 41.276 41.276 40.462 0.814 RESID 242 (Y): H 7.157 7.157 8.589 -1.432 RESID 243 (A): N 123.753 123.753 122.703 1.050 RESID 243 (A): HA 5.180 5.180 4.843 0.337 RESID 243 (A): C 173.394 173.394 174.827 -1.433 RESID 243 (A): CA 50.169 50.169 50.034 0.135 RESID 243 (A): CB 24.353 24.353 22.880 1.473 RESID 243 (A): H 9.561 9.561 9.149 0.412 RESID 244 (Q): N 121.500 121.500 119.851 1.649 RESID 244 (Q): HA 5.176 5.176 5.531 -0.355 RESID 244 (Q): C 175.512 175.512 175.336 0.176 RESID 244 (Q): CA 53.952 53.952 53.250 0.702 RESID 244 (Q): CB 32.242 32.242 32.370 -0.128 RESID 244 (Q): H 9.210 9.210 8.773 0.437 RESID 245 (I): N 127.583 127.583 127.807 -0.224 RESID 245 (I): HA 4.438 4.438 4.333 0.105 RESID 245 (I): C 178.905 178.905 174.949 3.956 RESID 245 (I): CA 64.004 64.004 61.609 2.395 RESID 245 (I): CB 37.597 37.597 38.784 -1.187 RESID 245 (I): H 9.191 9.191 9.008 0.183 RESID 246 (T): N 120.784 120.784 122.670 -1.886 RESID 246 (T): HA 4.449 4.449 4.591 -0.142 RESID 246 (T): C 173.716 173.716 172.724 0.992 RESID 246 (T): CA 61.873 61.873 59.495 2.378 RESID 246 (T): CB 70.087 70.087 69.051 1.036 RESID 246 (T): H 9.423 9.423 8.994 0.429 RESID 247 (N): N 125.130 125.130 126.197 -1.067 RESID 247 (N): HA 5.081 5.081 4.685 0.396 RESID 247 (N): C 170.873 170.873 174.155 -3.282 RESID 247 (N): CA 51.058 51.058 52.476 -1.418 RESID 247 (N): CB 39.295 39.295 38.513 0.782 RESID 247 (N): H 8.137 8.137 8.406 -0.269 RESID 248 (N): N 113.422 113.422 121.424 -8.002 RESID 248 (N): HA 5.454 5.454 5.318 0.136 RESID 248 (N): C 173.800 173.800 173.735 0.065 RESID 248 (N): CA 50.069 50.069 50.517 -0.448 RESID 248 (N): CB 39.193 39.193 38.446 0.747 RESID 248 (N): H 8.056 8.056 7.923 0.133 RESID 249 (P): HA 4.409 4.409 4.313 0.096 RESID 249 (P): C 177.834 177.834 178.198 -0.364 RESID 249 (P): CA 65.750 65.750 65.181 0.569 RESID 249 (P): CB 32.889 32.889 31.775 1.114 RESID 250 (E): N 115.320 115.320 117.862 -2.542 RESID 250 (E): HA 4.202 4.202 4.064 0.138 RESID 250 (E): C 177.711 177.711 177.377 0.334 RESID 250 (E): CA 58.733 58.733 58.901 -0.168 RESID 250 (E): CB 29.012 29.012 29.073 -0.061 RESID 250 (E): H 9.024 9.024 8.694 0.330 RESID 251 (N): N 115.277 115.277 116.408 -1.131 RESID 251 (N): HA 4.824 4.824 4.685 0.139 RESID 251 (N): C 176.589 176.589 176.759 -0.170 RESID 251 (N): CA 54.412 54.412 54.996 -0.584 RESID 251 (N): CB 40.176 40.176 39.842 0.334 RESID 251 (N): H 7.607 7.607 7.701 -0.094 RESID 252 (D): N 117.480 117.480 116.392 1.088 RESID 252 (D): HA 4.624 4.624 4.768 -0.144 RESID 252 (D): C 177.836 177.836 176.983 0.853 RESID 252 (D): CA 55.792 55.792 55.615 0.177 RESID 252 (D): CB 42.149 42.149 42.784 -0.635 RESID 252 (D): H 8.071 8.071 8.399 -0.328 RESID 253 (G): N 108.124 108.124 108.480 -0.356 RESID 253 (G): C 172.696 172.696 173.908 -1.212 RESID 253 (G): CA 46.109 46.109 45.895 0.214 RESID 253 (G): H 8.532 8.532 7.912 0.620 RESID 254 (C): N 110.686 110.686 117.404 -6.718 RESID 254 (C): HA 4.377 4.377 4.641 -0.264 RESID 254 (C): C 171.564 171.564 173.285 -1.721 RESID 254 (C): CA 54.893 54.893 56.465 -1.572 RESID 254 (C): CB 29.976 29.976 31.239 -1.263 RESID 254 (C): H 7.396 7.396 7.542 -0.146 RESID 255 (V): N 120.342 120.342 123.705 -3.363 RESID 255 (V): HA 4.073 4.073 4.017 0.056 RESID 255 (V): C 173.260 173.260 174.838 -1.578 RESID 255 (V): CA 62.205 62.205 62.979 -0.774 RESID 255 (V): CB 33.342 33.342 31.783 1.559 RESID 255 (V): H 9.075 9.075 8.666 0.409 RESID 256 (N): N 125.659 125.659 126.678 -1.019 RESID 256 (N): HA 5.524 5.524 5.128 0.396 RESID 256 (N): C 174.084 174.084 173.753 0.331 RESID 256 (N): CA 50.789 50.789 51.842 -1.053 RESID 256 (N): CB 39.608 39.608 41.388 -1.780 RESID 256 (N): H 8.588 8.588 8.692 -0.104 RESID 257 (A): N 123.453 123.453 124.114 -0.661 RESID 257 (A): HA 5.336 5.336 5.194 0.142 RESID 257 (A): C 173.777 173.777 174.697 -0.920 RESID 257 (A): CA 50.698 50.698 50.563 0.135 RESID 257 (A): CB 24.179 24.179 23.185 0.994 RESID 257 (A): H 8.966 8.966 9.170 -0.204 RESID 258 (V): N 120.758 120.758 122.089 -1.331 RESID 258 (V): HA 5.036 5.036 4.921 0.115 RESID 258 (V): CA 58.376 58.376 59.392 -1.016 RESID 258 (V): CB 34.600 34.600 36.233 -1.633 RESID 258 (V): H 8.959 8.959 8.759 0.200 RESID 259 (L): N 130.103 130.103 129.411 0.692 RESID 259 (L): HA 3.949 3.949 4.602 -0.653 RESID 259 (L): C 176.255 176.255 175.418 0.837 RESID 259 (L): CA 55.787 55.787 53.774 2.013 RESID 259 (L): CB 44.138 44.138 43.004 1.134 RESID 259 (L): H 8.540 8.540 7.736 0.804 RESID 260 (L): N 125.895 125.895 125.229 0.666 RESID 260 (L): HA 4.384 4.384 4.731 -0.347 RESID 260 (L): C 176.602 176.602 175.672 0.930 RESID 260 (L): CA 55.241 55.241 54.634 0.607 RESID 260 (L): CB 40.474 40.474 42.613 -2.139 RESID 260 (L): H 8.361 8.361 8.430 -0.069 N HA C CA CB H RESID 170 (R): 1.420 0.190 -0.148 0.128 0.319 0.664 RESID 171 (F): 0.470 0.104 -1.480 -0.853 0.392 0.212 RESID 172 (I): -0.383 -0.147 -0.428 -0.604 1.159 -0.262 RESID 173 (R): -2.140 -0.203 -0.983 0.063 -0.693 -0.098 RESID 174 (P): ----- -0.220 -0.022 -1.176 -0.325 ----- RESID 175 (M): 2.999 -0.185 2.286 0.679 -0.116 0.859 RESID 176 (G): 0.901 ----- 0.926 0.425 ----- 0.366 RESID 177 (L): -0.366 -0.598 1.263 1.069 -1.256 0.220 RESID 178 (R): -0.446 -0.259 -0.750 0.199 -0.095 0.218 RESID 179 (Y): -4.726 -0.002 0.611 -0.413 0.277 -0.619 RESID 180 (K): -9.173 0.157 1.743 0.053 1.971 0.474 RESID 181 (K): -6.086 0.091 -1.245 -0.522 0.126 0.002 RESID 182 (A): -3.070 0.059 0.498 -0.616 -0.370 0.245 RESID 183 (N): 0.520 -0.017 -0.186 0.051 -1.674 0.704 RESID 184 (V): 1.611 -0.119 -1.152 0.823 0.791 0.782 RESID 185 (T): 0.880 0.286 -0.138 0.294 1.089 0.412 RESID 186 (H): 4.285 -0.743 1.271 0.054 1.013 -0.015 RESID 187 (P): ----- 0.114 -0.624 -0.900 -0.073 ----- RESID 188 (T): 4.116 0.236 ----- -0.570 -0.290 0.604 RESID 189 (L): 1.370 -0.306 ----- 0.539 -0.428 0.541 RESID 190 (N): -3.111 -0.116 ----- -0.195 -0.237 0.098 RESID 191 (V): -6.326 0.176 ----- -0.340 0.609 -0.708 RESID 192 (T): -1.897 0.377 ----- 0.298 1.014 0.292 RESID 193 (V): -2.255 0.179 -0.049 -1.121 -0.497 0.001 RESID 194 (Q): -0.490 0.792 0.376 -0.943 0.779 0.141 RESID 195 (L): -2.614 0.371 -0.163 -0.406 0.684 0.371 RESID 196 (P): ----- -0.086 0.238 0.364 0.798 ----- RESID 197 (I): 1.112 -0.033 0.042 3.387 2.356 -0.370 RESID 198 (L): 0.298 0.261 -0.102 -0.994 1.298 0.621 RESID 199 (S): -2.350 -0.085 -0.201 0.557 -1.519 0.206 RESID 200 (V): -0.468 -0.022 0.321 1.265 1.036 0.358 RESID 201 (K): 2.855 -0.486 0.860 1.612 -3.897 0.327 RESID 202 (K): 2.185 -0.224 0.107 1.423 0.800 0.136 RESID 203 (N): 4.334 0.199 -0.985 -1.271 1.582 0.269 RESID 204 (P): ----- -0.059 0.304 -0.290 0.505 ----- RESID 205 (S): 2.613 0.067 -0.520 1.089 0.462 0.329 RESID 206 (N): -1.628 -0.040 0.723 ----- -0.973 0.127 RESID 207 (P): ----- -0.237 1.604 1.879 -0.016 ----- RESID 208 (L): -3.707 0.104 -0.007 1.610 -1.018 -0.002 RESID 209 (Y): -1.195 0.222 -0.462 ----- -0.959 -0.617 RESID 210 (T): 5.103 0.086 0.843 0.671 -0.111 0.034 RESID 211 (Q): -0.756 -0.325 0.812 1.100 0.445 0.022 RESID 212 (L): -3.551 -0.195 -0.188 0.034 -0.161 0.182 RESID 213 (G): 2.569 ----- 0.339 0.356 ----- -0.158 RESID 214 (V): -1.127 -0.251 0.682 1.320 -1.402 0.135 RESID 215 (L): 1.401 -0.248 -0.859 -0.550 -0.342 0.328 RESID 216 (T): -1.889 0.092 0.284 -0.586 1.007 -0.727 RESID 217 (K): 4.770 -0.249 -0.095 2.991 -0.000 0.874 RESID 218 (G): 4.935 ----- 0.047 0.019 ----- -0.186 RESID 219 (T): 6.508 -0.180 -0.646 3.919 -0.188 1.024 RESID 220 (I): 5.681 0.128 0.096 0.521 -0.910 1.205 RESID 221 (I): -1.313 -0.066 -0.718 0.192 -1.690 0.181 RESID 222 (E): 1.976 0.388 1.281 -0.867 -0.617 0.263 RESID 223 (V): -0.161 0.674 0.575 -1.059 -0.429 0.223 RESID 224 (N): -4.282 -0.128 0.886 -0.759 -1.115 -0.672 RESID 225 (V): -10.539 -0.271 2.298 1.311 0.945 -0.225 RESID 226 (S): -4.583 -0.486 ----- ----- -1.071 0.360 RESID 227 (D): ----- -0.091 -0.971 0.480 -0.027 0.078 RESID 228 (L): 1.248 -0.015 0.028 -0.934 -0.496 -0.233 RESID 229 (G): 2.185 ----- -0.259 1.121 ----- 0.039 RESID 230 (I): 1.539 -0.420 1.880 0.649 -1.228 0.493 RESID 231 (V): 5.776 -0.412 0.670 2.058 -1.977 0.430 RESID 232 (T): 1.526 0.029 0.253 -2.307 0.654 -0.433 RESID 233 (A): 1.843 -0.136 1.486 1.562 -0.990 0.439 RESID 234 (S): -1.581 -0.062 0.189 0.561 -1.007 0.394 RESID 235 (G): 0.061 ----- -1.305 -0.281 ----- -0.153 RESID 236 (K): 0.241 0.427 -0.161 -2.608 0.150 0.642 RESID 237 (I): 11.487 -0.347 0.844 1.397 1.192 0.398 RESID 238 (A): 4.488 -0.170 3.064 1.287 0.003 1.852 RESID 239 (W): 1.870 -0.258 1.477 1.948 -4.654 0.146 RESID 240 (G): 0.474 ----- ----- 0.489 ----- -0.944 RESID 241 (R): ----- 0.785 ----- ----- ----- ----- RESID 242 (Y): -3.487 0.515 -0.168 -1.265 0.814 -1.432 RESID 243 (A): 1.050 0.337 -1.433 0.135 1.473 0.412 RESID 244 (Q): 1.649 -0.355 0.176 0.702 -0.128 0.437 RESID 245 (I): -0.224 0.105 3.956 2.395 -1.187 0.183 RESID 246 (T): -1.886 -0.142 0.992 2.378 1.036 0.429 RESID 247 (N): -1.067 0.396 -3.282 -1.418 0.782 -0.269 RESID 248 (N): -8.002 0.136 0.065 -0.448 0.747 0.133 RESID 249 (P): ----- 0.096 -0.364 0.569 1.114 ----- RESID 250 (E): -2.542 0.138 0.334 -0.168 -0.061 0.330 RESID 251 (N): -1.131 0.139 -0.170 -0.584 0.334 -0.094 RESID 252 (D): 1.088 -0.144 0.853 0.177 -0.635 -0.328 RESID 253 (G): -0.356 ----- -1.212 0.214 ----- 0.620 RESID 254 (C): -6.718 -0.264 -1.721 -1.572 -1.263 -0.146 RESID 255 (V): -3.363 0.056 -1.578 -0.774 1.559 0.409 RESID 256 (N): -1.019 0.396 0.331 -1.053 -1.780 -0.104 RESID 257 (A): -0.661 0.142 -0.920 0.135 0.994 -0.204 RESID 258 (V): -1.331 0.115 ----- -1.016 -1.633 0.200 RESID 259 (L): 0.692 -0.653 0.837 2.013 1.134 0.804 RESID 260 (L): 0.666 -0.347 0.930 0.607 -2.139 -0.069 DATA CS_STAT_INFO N RMS: 3.509 ppm Count: 84 Average Difference: 0.111 +/- 3.528 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 99 Average Difference: -0.013 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.093 ppm Count: 83 Average Difference: -0.165 +/- 1.087 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 88 Average Difference: -0.253 +/- 1.181 ppm DATA CS_STAT_INFO CB RMS: 1.179 ppm Count: 84 Average Difference: 0.093 +/- 1.183 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 85 Average Difference: -0.166 +/- 0.475 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 169 (E): N 123.017 123.017 121.676 1.341 RESID 169 (E): HA 4.218 4.218 4.123 0.095 RESID 169 (E): C 175.857 175.857 176.938 -1.081 RESID 169 (E): CA 56.438 56.438 56.883 -0.445 RESID 169 (E): CB 30.555 30.555 29.934 0.621 RESID 169 (E): H 8.234 8.234 8.615 -0.381 RESID 170 (R): N 121.590 121.590 116.684 4.906 RESID 170 (R): HA 4.221 4.221 4.009 0.212 RESID 170 (R): C 175.632 175.632 175.389 0.243 RESID 170 (R): CA 56.653 56.653 56.577 0.076 RESID 170 (R): CB 30.939 30.939 29.370 1.569 RESID 170 (R): H 8.360 8.360 7.873 0.487 RESID 171 (F): N 121.537 121.537 118.557 2.980 RESID 171 (F): HA 4.692 4.692 4.585 0.107 RESID 171 (F): C 175.340 175.340 175.899 -0.559 RESID 171 (F): CA 57.515 57.515 58.352 -0.837 RESID 171 (F): CB 39.733 39.733 39.456 0.277 RESID 171 (F): H 8.364 8.364 8.565 -0.201 RESID 172 (I): N 123.567 123.567 122.526 1.041 RESID 172 (I): HA 4.175 4.175 4.338 -0.163 RESID 172 (I): C 175.368 175.368 174.901 0.467 RESID 172 (I): CA 60.437 60.437 61.213 -0.776 RESID 172 (I): CB 39.111 39.111 38.190 0.922 RESID 172 (I): H 8.357 8.357 7.759 0.598 RESID 173 (R): N 126.630 126.630 127.749 -1.119 RESID 173 (R): HA 4.540 4.540 4.714 -0.174 RESID 173 (R): C 174.024 174.024 173.869 0.155 RESID 173 (R): CA 54.026 54.026 53.670 0.356 RESID 173 (R): CB 30.177 30.177 29.819 0.358 RESID 173 (R): H 8.497 8.497 8.341 0.156 RESID 174 (P): HA 4.432 4.432 4.443 -0.011 RESID 174 (P): C 177.033 177.033 176.512 0.521 RESID 174 (P): CA 62.986 62.986 64.908 -1.922 RESID 174 (P): CB 32.146 32.146 32.660 -0.513 RESID 175 (M): N 121.354 121.354 113.835 7.519 RESID 175 (M): HA 4.433 4.433 4.507 -0.074 RESID 175 (M): C 176.909 176.909 174.343 2.566 RESID 175 (M): CA 55.790 55.790 55.549 0.241 RESID 175 (M): CB 32.922 32.922 33.866 -0.944 RESID 175 (M): H 8.624 8.624 7.779 0.845 RESID 176 (G): N 109.774 109.774 109.055 0.719 RESID 176 (G): C 173.994 173.994 172.334 1.660 RESID 176 (G): CA 45.245 45.245 44.398 0.847 RESID 176 (G): H 8.521 8.521 7.958 0.563 RESID 177 (L): N 120.972 120.972 119.150 1.822 RESID 177 (L): HA 4.299 4.299 4.812 -0.513 RESID 177 (L): C 178.027 178.027 176.756 1.271 RESID 177 (L): CA 55.010 55.010 54.004 1.006 RESID 177 (L): CB 42.716 42.716 44.339 -1.623 RESID 177 (L): H 8.188 8.188 7.960 0.228 RESID 178 (R): N 121.829 121.829 122.281 -0.452 RESID 178 (R): HA 3.932 3.932 3.931 0.001 RESID 178 (R): C 175.675 175.675 175.522 0.153 RESID 178 (R): CA 57.426 57.426 57.287 0.139 RESID 178 (R): CB 30.615 30.615 30.408 0.207 RESID 178 (R): H 8.676 8.676 8.509 0.167 RESID 179 (Y): N 115.195 115.195 116.214 -1.019 RESID 179 (Y): HA 4.660 4.660 4.673 -0.013 RESID 179 (Y): C 174.647 174.647 174.391 0.256 RESID 179 (Y): CA 56.794 56.794 56.421 0.373 RESID 179 (Y): CB 40.680 40.680 41.963 -1.283 RESID 179 (Y): H 7.149 7.149 7.773 -0.624 RESID 180 (K): N 118.411 118.411 124.261 -5.850 RESID 180 (K): HA 4.467 4.467 4.408 0.059 RESID 180 (K): C 177.159 177.159 175.283 1.876 RESID 180 (K): CA 56.282 56.282 56.082 0.200 RESID 180 (K): CB 33.887 33.887 31.341 2.546 RESID 180 (K): H 8.749 8.749 8.935 -0.186 RESID 181 (K): N 117.926 117.926 121.586 -3.660 RESID 181 (K): HA 5.144 5.144 5.064 0.080 RESID 181 (K): C 173.760 173.760 175.204 -1.444 RESID 181 (K): CA 54.499 54.499 54.924 -0.425 RESID 181 (K): CB 37.030 37.030 36.840 0.190 RESID 181 (K): H 7.934 7.934 8.028 -0.094 RESID 182 (A): N 121.012 121.012 123.676 -2.664 RESID 182 (A): HA 4.880 4.880 4.646 0.234 RESID 182 (A): C 175.287 175.287 174.982 0.305 RESID 182 (A): CA 49.657 49.657 50.330 -0.673 RESID 182 (A): CB 22.712 22.712 23.023 -0.311 RESID 182 (A): H 9.108 9.108 9.024 0.084 RESID 183 (N): N 120.384 120.384 119.521 0.863 RESID 183 (N): HA 4.865 4.865 4.846 0.019 RESID 183 (N): C 174.306 174.306 174.616 -0.310 RESID 183 (N): CA 52.808 52.808 52.111 0.697 RESID 183 (N): CB 37.769 37.769 38.665 -0.896 RESID 183 (N): H 9.303 9.303 8.204 1.099 RESID 184 (V): N 130.615 130.615 129.097 1.518 RESID 184 (V): HA 4.780 4.780 5.022 -0.242 RESID 184 (V): C 174.479 174.479 175.760 -1.281 RESID 184 (V): CA 61.981 61.981 61.598 0.383 RESID 184 (V): CB 32.983 32.983 31.812 1.171 RESID 184 (V): H 9.681 9.681 8.928 0.753 RESID 185 (T): N 125.106 125.106 125.160 -0.054 RESID 185 (T): HA 5.321 5.321 5.008 0.313 RESID 185 (T): C 173.324 173.324 173.420 -0.096 RESID 185 (T): CA 61.313 61.313 61.663 -0.351 RESID 185 (T): CB 71.082 71.082 70.200 0.882 RESID 185 (T): H 9.208 9.208 8.899 0.309 RESID 186 (H): N 130.325 130.325 126.854 3.471 RESID 186 (H): HA 4.313 4.313 5.115 -0.802 RESID 186 (H): C 175.745 175.745 174.343 1.402 RESID 186 (H): CA 54.197 54.197 54.317 -0.120 RESID 186 (H): CB 31.902 31.902 31.309 0.593 RESID 186 (H): H 9.248 9.248 9.208 0.040 RESID 187 (P): HA 4.487 4.487 4.368 0.119 RESID 187 (P): C 177.240 177.240 177.520 -0.280 RESID 187 (P): CA 64.271 64.271 64.841 -0.570 RESID 187 (P): CB 31.891 31.891 31.691 0.200 RESID 188 (T): N 114.479 114.479 112.694 1.785 RESID 188 (T): HA 4.510 4.510 4.144 0.366 RESID 188 (T): CA 63.550 63.550 65.253 -1.703 RESID 188 (T): CB 68.812 68.812 68.925 -0.113 RESID 188 (T): H 8.812 8.812 8.293 0.519 RESID 189 (L): N 121.471 121.471 118.716 2.755 RESID 189 (L): HA 4.176 4.176 4.450 -0.274 RESID 189 (L): CA 55.220 55.220 54.799 0.421 RESID 189 (L): CB 42.949 42.949 43.092 -0.143 RESID 189 (L): H 8.000 8.000 7.660 0.340 RESID 190 (N): N 114.729 114.729 115.699 -0.970 RESID 190 (N): HA 4.322 4.322 4.440 -0.118 RESID 190 (N): CA 54.349 54.349 54.471 -0.122 RESID 190 (N): CB 36.868 36.868 37.253 -0.385 RESID 190 (N): H 8.439 8.439 8.238 0.201 RESID 191 (V): N 112.177 112.177 118.268 -6.091 RESID 191 (V): HA 4.657 4.657 4.621 0.036 RESID 191 (V): CA 59.835 59.835 60.363 -0.528 RESID 191 (V): CB 35.804 35.804 36.144 -0.340 RESID 191 (V): H 6.876 6.876 7.701 -0.825 RESID 192 (T): N 121.905 121.905 122.472 -0.567 RESID 192 (T): HA 5.592 5.592 5.486 0.106 RESID 192 (T): CA 61.990 61.990 60.633 1.357 RESID 192 (T): CB 70.701 70.701 69.769 0.932 RESID 192 (T): H 8.846 8.846 8.207 0.639 RESID 193 (V): N 123.840 123.840 124.263 -0.423 RESID 193 (V): HA 4.589 4.589 4.638 -0.049 RESID 193 (V): C 174.017 174.017 174.075 -0.058 RESID 193 (V): CA 59.411 59.411 59.539 -0.128 RESID 193 (V): CB 35.872 35.872 35.649 0.223 RESID 193 (V): H 9.208 9.208 9.082 0.126 RESID 194 (Q): N 124.177 124.177 122.953 1.224 RESID 194 (Q): HA 5.346 5.346 5.028 0.318 RESID 194 (Q): C 175.635 175.635 175.067 0.568 RESID 194 (Q): CA 55.482 55.482 55.480 0.001 RESID 194 (Q): CB 29.928 29.928 29.555 0.373 RESID 194 (Q): H 8.734 8.734 8.549 0.185 RESID 195 (L): N 125.422 125.422 128.267 -2.845 RESID 195 (L): HA 5.256 5.256 4.921 0.335 RESID 195 (L): C 174.002 174.002 174.046 -0.044 RESID 195 (L): CA 51.352 51.352 51.704 -0.352 RESID 195 (L): CB 45.187 45.187 43.741 1.446 RESID 195 (L): H 9.093 9.093 8.598 0.495 RESID 196 (P): HA 4.778 4.778 4.754 0.024 RESID 196 (P): C 176.333 176.333 176.506 -0.173 RESID 196 (P): CA 62.654 62.654 63.006 -0.352 RESID 196 (P): CB 33.095 33.095 32.082 1.013 RESID 197 (I): N 122.038 122.038 122.120 -0.082 RESID 197 (I): HA 4.103 4.103 3.910 0.193 RESID 197 (I): C 176.160 176.160 176.264 -0.104 RESID 197 (I): CA 62.084 62.084 61.165 0.919 RESID 197 (I): CB 39.113 39.113 37.882 1.232 RESID 197 (I): H 8.048 8.048 8.571 -0.523 RESID 198 (L): N 127.609 127.609 129.299 -1.690 RESID 198 (L): HA 4.469 4.469 4.130 0.339 RESID 198 (L): C 177.255 177.255 177.099 0.156 RESID 198 (L): CA 56.144 56.144 56.647 -0.503 RESID 198 (L): CB 43.788 43.788 42.488 1.300 RESID 198 (L): H 9.379 9.379 8.367 1.012 RESID 199 (S): N 110.208 110.208 109.946 0.262 RESID 199 (S): HA 4.608 4.608 4.617 -0.009 RESID 199 (S): C 172.068 172.068 172.010 0.058 RESID 199 (S): CA 58.459 58.459 57.703 0.756 RESID 199 (S): CB 64.522 64.522 65.199 -0.677 RESID 199 (S): H 7.790 7.790 7.470 0.320 RESID 200 (V): N 119.417 119.417 120.016 -0.599 RESID 200 (V): HA 4.461 4.461 4.514 -0.053 RESID 200 (V): C 175.181 175.181 174.674 0.507 RESID 200 (V): CA 61.961 61.961 60.701 1.260 RESID 200 (V): CB 34.174 34.174 33.778 0.396 RESID 200 (V): H 8.801 8.801 8.307 0.494 RESID 201 (K): N 128.363 128.363 125.704 2.659 RESID 201 (K): HA 4.285 4.285 4.742 -0.457 RESID 201 (K): C 176.327 176.327 175.574 0.753 RESID 201 (K): CA 56.231 56.231 54.791 1.440 RESID 201 (K): CB 33.008 33.008 36.520 -3.512 RESID 201 (K): H 8.792 8.792 8.658 0.134 RESID 202 (K): N 124.034 124.034 123.255 0.779 RESID 202 (K): HA 4.277 4.277 4.394 -0.117 RESID 202 (K): C 175.309 175.309 175.508 -0.199 RESID 202 (K): CA 56.737 56.737 55.718 1.019 RESID 202 (K): CB 34.051 34.051 33.438 0.613 RESID 202 (K): H 8.459 8.459 8.454 0.005 RESID 203 (N): N 124.113 124.113 119.541 4.572 RESID 203 (N): HA 5.122 5.122 4.789 0.333 RESID 203 (N): C 174.325 174.325 175.539 -1.214 RESID 203 (N): CA 50.724 50.724 52.225 -1.501 RESID 203 (N): CB 39.436 39.436 38.270 1.165 RESID 203 (N): H 8.807 8.807 8.538 0.269 RESID 204 (P): HA 4.338 4.338 4.296 0.042 RESID 204 (P): C 177.070 177.070 176.712 0.358 RESID 204 (P): CA 64.056 64.056 64.124 -0.068 RESID 204 (P): CB 32.210 32.210 32.202 0.008 RESID 205 (S): N 113.405 113.405 113.923 -0.518 RESID 205 (S): HA 4.409 4.409 4.496 -0.087 RESID 205 (S): C 173.886 173.886 172.958 0.928 RESID 205 (S): CA 59.106 59.106 58.695 0.411 RESID 205 (S): CB 63.490 63.490 63.431 0.059 RESID 205 (S): H 8.208 8.208 7.717 0.491 RESID 206 (N): N 119.676 119.676 125.030 -5.354 RESID 206 (N): HA 4.991 4.991 5.073 -0.082 RESID 206 (N): C 173.507 173.507 172.971 0.536 RESID 206 (N): CB 39.013 39.013 39.418 -0.405 RESID 206 (N): H 7.858 7.858 8.563 -0.705 RESID 207 (P): HA 4.468 4.468 4.492 -0.024 RESID 207 (P): C 177.593 177.593 176.298 1.295 RESID 207 (P): CA 64.074 64.074 62.709 1.365 RESID 207 (P): CB 32.192 32.192 32.581 -0.389 RESID 208 (L): N 119.718 119.718 122.869 -3.151 RESID 208 (L): HA 4.249 4.249 4.495 -0.246 RESID 208 (L): C 177.857 177.857 178.000 -0.143 RESID 208 (L): CA 56.117 56.117 54.439 1.678 RESID 208 (L): CB 41.737 41.737 42.674 -0.937 RESID 208 (L): H 8.262 8.262 8.192 0.070 RESID 209 (Y): N 118.906 118.906 122.943 -4.037 RESID 209 (Y): HA 4.579 4.579 4.270 0.309 RESID 209 (Y): C 176.746 176.746 175.901 0.845 RESID 209 (Y): CB 37.843 37.843 38.828 -0.985 RESID 209 (Y): H 7.898 7.898 8.598 -0.700 RESID 210 (T): N 115.113 115.113 110.952 4.161 RESID 210 (T): HA 4.513 4.513 4.311 0.202 RESID 210 (T): C 175.002 175.002 174.881 0.121 RESID 210 (T): CA 63.531 63.531 61.019 2.512 RESID 210 (T): CB 69.387 69.387 69.874 -0.487 RESID 210 (T): H 7.913 7.913 7.695 0.218 RESID 211 (Q): N 121.898 121.898 120.192 1.706 RESID 211 (Q): HA 4.259 4.259 4.106 0.153 RESID 211 (Q): C 176.295 176.295 175.543 0.752 RESID 211 (Q): CA 56.469 56.469 57.652 -1.183 RESID 211 (Q): CB 29.197 29.197 28.948 0.249 RESID 211 (Q): H 8.260 8.260 8.632 -0.372 RESID 212 (L): N 120.746 120.746 113.535 7.211 RESID 212 (L): HA 4.304 4.304 4.692 -0.388 RESID 212 (L): C 177.850 177.850 175.503 2.347 RESID 212 (L): CA 55.182 55.182 54.181 1.001 RESID 212 (L): CB 42.721 42.721 43.490 -0.769 RESID 212 (L): H 8.188 8.188 7.434 0.754 RESID 213 (G): N 109.048 109.048 106.466 2.582 RESID 213 (G): C 173.603 173.603 173.683 -0.080 RESID 213 (G): CA 45.704 45.704 44.711 0.993 RESID 213 (G): H 8.403 8.403 8.236 0.167 RESID 214 (V): N 118.773 118.773 117.215 1.558 RESID 214 (V): HA 4.072 4.072 4.302 -0.230 RESID 214 (V): C 175.476 175.476 175.515 -0.039 RESID 214 (V): CA 62.328 62.328 61.392 0.936 RESID 214 (V): CB 32.775 32.775 32.975 -0.200 RESID 214 (V): H 7.664 7.664 8.115 -0.451 RESID 215 (L): N 125.164 125.164 121.122 4.042 RESID 215 (L): HA 4.501 4.501 4.370 0.131 RESID 215 (L): C 175.367 175.367 176.715 -1.348 RESID 215 (L): CA 54.124 54.124 55.601 -1.477 RESID 215 (L): CB 41.988 41.988 42.034 -0.046 RESID 215 (L): H 8.596 8.596 8.206 0.390 RESID 216 (T): N 111.230 111.230 119.367 -8.137 RESID 216 (T): HA 4.747 4.747 4.477 0.270 RESID 216 (T): C 174.661 174.661 174.218 0.443 RESID 216 (T): CA 59.046 59.046 60.571 -1.525 RESID 216 (T): CB 72.100 72.100 70.595 1.505 RESID 216 (T): H 7.301 7.301 8.201 -0.900 RESID 217 (K): N 125.488 125.488 123.149 2.339 RESID 217 (K): HA 3.919 3.919 4.160 -0.241 RESID 217 (K): C 177.698 177.698 177.170 0.528 RESID 217 (K): CA 59.931 59.931 56.552 3.379 RESID 217 (K): CB 32.341 32.341 32.469 -0.128 RESID 217 (K): H 9.199 9.199 8.470 0.729 RESID 218 (G): N 115.540 115.540 110.219 5.321 RESID 218 (G): C 174.609 174.609 174.233 0.376 RESID 218 (G): CA 44.893 44.893 44.740 0.153 RESID 218 (G): H 8.911 8.911 9.152 -0.241 RESID 219 (T): N 119.730 119.730 117.770 1.960 RESID 219 (T): HA 4.214 4.214 4.402 -0.188 RESID 219 (T): C 172.870 172.870 173.477 -0.607 RESID 219 (T): CA 65.228 65.228 63.791 1.437 RESID 219 (T): CB 69.773 69.773 69.526 0.247 RESID 219 (T): H 8.284 8.284 7.439 0.845 RESID 220 (I): N 127.765 127.765 126.465 1.300 RESID 220 (I): HA 5.078 5.078 4.975 0.103 RESID 220 (I): C 175.269 175.269 175.350 -0.081 RESID 220 (I): CA 59.781 59.781 59.099 0.682 RESID 220 (I): CB 37.135 37.135 37.988 -0.853 RESID 220 (I): H 9.105 9.105 7.996 1.109 RESID 221 (I): N 119.664 119.664 121.483 -1.819 RESID 221 (I): HA 5.130 5.130 5.061 0.069 RESID 221 (I): C 173.366 173.366 174.111 -0.745 RESID 221 (I): CA 58.756 58.756 58.636 0.120 RESID 221 (I): CB 41.040 41.040 42.422 -1.382 RESID 221 (I): H 9.396 9.396 9.029 0.367 RESID 222 (E): N 124.036 124.036 122.660 1.376 RESID 222 (E): HA 5.224 5.224 4.490 0.734 RESID 222 (E): C 176.422 176.422 175.245 1.177 RESID 222 (E): CA 53.934 53.934 54.839 -0.905 RESID 222 (E): CB 31.947 31.947 31.561 0.386 RESID 222 (E): H 8.925 8.925 8.743 0.182 RESID 223 (V): N 120.364 120.364 119.305 1.059 RESID 223 (V): HA 5.241 5.241 4.545 0.696 RESID 223 (V): C 174.299 174.299 173.365 0.934 RESID 223 (V): CA 58.105 58.105 59.133 -1.028 RESID 223 (V): CB 34.749 34.749 35.375 -0.626 RESID 223 (V): H 9.263 9.263 8.772 0.491 RESID 224 (N): N 117.075 117.075 120.109 -3.034 RESID 224 (N): HA 4.823 4.823 4.783 0.040 RESID 224 (N): C 175.775 175.775 175.451 0.324 RESID 224 (N): CA 51.676 51.676 51.937 -0.261 RESID 224 (N): CB 38.253 38.253 40.608 -2.355 RESID 224 (N): H 8.145 8.145 8.776 -0.631 RESID 225 (V): N 118.114 118.114 128.953 -10.839 RESID 225 (V): HA 4.208 4.208 4.062 0.146 RESID 225 (V): C 176.503 176.503 174.981 1.522 RESID 225 (V): CA 61.270 61.270 62.920 -1.650 RESID 225 (V): CB 31.535 31.535 28.885 2.650 RESID 225 (V): H 8.061 8.061 8.992 -0.931 RESID 226 (S): N 117.767 117.767 119.022 -1.255 RESID 226 (S): HA 4.106 4.106 4.708 -0.602 RESID 226 (S): CB 63.326 63.326 66.003 -2.677 RESID 226 (S): H 8.288 8.288 8.818 -0.530 RESID 227 (D): HA 4.592 4.592 4.680 -0.088 RESID 227 (D): C 176.461 176.461 176.898 -0.437 RESID 227 (D): CA 54.798 54.798 54.944 -0.146 RESID 227 (D): CB 40.675 40.675 40.802 -0.127 RESID 227 (D): H 8.328 8.328 7.859 0.469 RESID 228 (L): N 120.955 120.955 118.729 2.226 RESID 228 (L): HA 4.067 4.067 4.092 -0.025 RESID 228 (L): C 178.213 178.213 178.321 -0.108 RESID 228 (L): CA 55.586 55.586 56.197 -0.611 RESID 228 (L): CB 41.627 41.627 41.493 0.134 RESID 228 (L): H 7.899 7.899 8.127 -0.228 RESID 229 (G): N 107.780 107.780 106.668 1.112 RESID 229 (G): C 173.938 173.938 174.193 -0.255 RESID 229 (G): CA 45.781 45.781 45.298 0.483 RESID 229 (G): H 8.260 8.260 7.936 0.324 RESID 230 (I): N 119.892 119.892 116.736 3.156 RESID 230 (I): HA 4.195 4.195 4.593 -0.398 RESID 230 (I): C 176.126 176.126 174.479 1.647 RESID 230 (I): CA 61.273 61.273 59.256 2.017 RESID 230 (I): CB 39.055 39.055 40.459 -1.404 RESID 230 (I): H 8.002 8.002 7.518 0.484 RESID 231 (V): N 124.417 124.417 118.584 5.833 RESID 231 (V): HA 4.128 4.128 4.476 -0.348 RESID 231 (V): C 176.584 176.584 175.231 1.353 RESID 231 (V): CA 63.079 63.079 61.725 1.354 RESID 231 (V): CB 32.462 32.462 32.811 -0.349 RESID 231 (V): H 8.356 8.356 8.273 0.083 RESID 232 (T): N 117.583 117.583 120.790 -3.207 RESID 232 (T): HA 4.448 4.448 4.366 0.082 RESID 232 (T): C 175.049 175.049 174.456 0.593 RESID 232 (T): CA 61.668 61.668 63.239 -1.571 RESID 232 (T): CB 70.458 70.458 69.325 1.133 RESID 232 (T): H 8.227 8.227 8.733 -0.506 RESID 233 (A): N 124.447 124.447 122.583 1.864 RESID 233 (A): HA 4.307 4.307 4.550 -0.243 RESID 233 (A): C 178.159 178.159 176.612 1.547 RESID 233 (A): CA 53.632 53.632 51.921 1.711 RESID 233 (A): CB 18.917 18.917 19.050 -0.134 RESID 233 (A): H 8.526 8.526 7.476 1.050 RESID 234 (S): N 112.507 112.507 113.601 -1.094 RESID 234 (S): HA 4.428 4.428 4.155 0.273 RESID 234 (S): C 175.019 175.019 174.692 0.327 RESID 234 (S): CA 58.865 58.865 59.512 -0.647 RESID 234 (S): CB 63.512 63.512 61.718 1.794 RESID 234 (S): H 8.218 8.218 8.612 -0.394 RESID 235 (G): N 110.835 110.835 105.789 5.046 RESID 235 (G): C 173.963 173.963 175.834 -1.871 RESID 235 (G): CA 45.331 45.331 45.155 0.176 RESID 235 (G): H 8.220 8.220 8.081 0.139 RESID 236 (K): N 120.718 120.718 121.832 -1.114 RESID 236 (K): HA 4.459 4.459 4.190 0.269 RESID 236 (K): C 176.376 176.376 177.568 -1.192 RESID 236 (K): CA 56.306 56.306 58.354 -2.048 RESID 236 (K): CB 33.055 33.055 32.500 0.555 RESID 236 (K): H 8.236 8.236 8.052 0.184 RESID 237 (I): N 121.996 121.996 112.511 9.485 RESID 237 (I): HA 4.260 4.260 4.311 -0.051 RESID 237 (I): C 175.363 175.363 175.603 -0.240 RESID 237 (I): CA 60.337 60.337 60.159 0.178 RESID 237 (I): CB 38.979 38.979 36.940 2.039 RESID 237 (I): H 8.219 8.219 7.629 0.590 RESID 238 (A): N 128.866 128.866 125.039 3.827 RESID 238 (A): HA 4.551 4.551 4.537 0.014 RESID 238 (A): C 178.539 178.539 176.513 2.026 RESID 238 (A): CA 52.152 52.152 52.533 -0.381 RESID 238 (A): CB 19.485 19.485 19.366 0.119 RESID 238 (A): H 8.666 8.666 7.351 1.315 RESID 239 (W): N 125.192 125.192 125.507 -0.315 RESID 239 (W): HA 4.553 4.553 4.594 -0.041 RESID 239 (W): C 176.067 176.067 174.192 1.875 RESID 239 (W): CA 58.255 58.255 57.272 0.983 RESID 239 (W): CB 29.110 29.110 32.039 -2.929 RESID 239 (W): H 8.919 8.919 7.851 1.068 RESID 240 (G): N 110.297 110.297 110.949 -0.652 RESID 240 (G): CA 44.765 44.765 44.313 0.452 RESID 240 (G): H 7.861 7.861 7.739 0.122 RESID 241 (R): HA 5.449 5.449 4.602 0.847 RESID 242 (Y): N 115.177 115.177 119.280 -4.103 RESID 242 (Y): HA 5.856 5.856 5.493 0.363 RESID 242 (Y): C 175.079 175.079 175.320 -0.241 RESID 242 (Y): CA 56.324 56.324 57.132 -0.808 RESID 242 (Y): CB 41.276 41.276 40.353 0.923 RESID 242 (Y): H 7.157 7.157 8.711 -1.554 RESID 243 (A): N 123.753 123.753 124.549 -0.796 RESID 243 (A): HA 5.180 5.180 5.028 0.152 RESID 243 (A): C 173.394 173.394 175.319 -1.925 RESID 243 (A): CA 50.169 50.169 49.590 0.579 RESID 243 (A): CB 24.353 24.353 22.224 2.128 RESID 243 (A): H 9.561 9.561 8.933 0.628 RESID 244 (Q): N 121.500 121.500 122.610 -1.110 RESID 244 (Q): HA 5.176 5.176 5.099 0.077 RESID 244 (Q): C 175.512 175.512 175.389 0.123 RESID 244 (Q): CA 53.952 53.952 53.843 0.110 RESID 244 (Q): CB 32.242 32.242 31.140 1.102 RESID 244 (Q): H 9.210 9.210 8.823 0.387 RESID 245 (I): N 127.583 127.583 129.522 -1.939 RESID 245 (I): HA 4.438 4.438 4.588 -0.150 RESID 245 (I): C 178.905 178.905 175.174 3.731 RESID 245 (I): CA 64.004 64.004 60.285 3.719 RESID 245 (I): CB 37.597 37.597 36.574 1.024 RESID 245 (I): H 9.191 9.191 9.307 -0.116 RESID 246 (T): N 120.784 120.784 124.587 -3.803 RESID 246 (T): HA 4.449 4.449 4.587 -0.138 RESID 246 (T): C 173.716 173.716 172.847 0.869 RESID 246 (T): CA 61.873 61.873 60.214 1.659 RESID 246 (T): CB 70.087 70.087 69.017 1.070 RESID 246 (T): H 9.423 9.423 8.781 0.642 RESID 247 (N): N 125.130 125.130 127.338 -2.208 RESID 247 (N): HA 5.081 5.081 4.702 0.379 RESID 247 (N): C 170.873 170.873 174.116 -3.243 RESID 247 (N): CA 51.058 51.058 53.294 -2.236 RESID 247 (N): CB 39.295 39.295 38.973 0.322 RESID 247 (N): H 8.137 8.137 8.632 -0.495 RESID 248 (N): N 113.422 113.422 125.039 -11.617 RESID 248 (N): HA 5.454 5.454 5.183 0.271 RESID 248 (N): C 173.800 173.800 173.501 0.299 RESID 248 (N): CA 50.069 50.069 50.691 -0.622 RESID 248 (N): CB 39.193 39.193 39.335 -0.142 RESID 248 (N): H 8.056 8.056 7.980 0.076 RESID 249 (P): HA 4.409 4.409 4.288 0.121 RESID 249 (P): C 177.834 177.834 178.519 -0.685 RESID 249 (P): CA 65.750 65.750 64.906 0.844 RESID 249 (P): CB 32.889 32.889 32.154 0.735 RESID 250 (E): N 115.320 115.320 118.000 -2.680 RESID 250 (E): HA 4.202 4.202 4.045 0.157 RESID 250 (E): C 177.711 177.711 177.857 -0.146 RESID 250 (E): CA 58.733 58.733 58.949 -0.216 RESID 250 (E): CB 29.012 29.012 29.307 -0.295 RESID 250 (E): H 9.024 9.024 8.246 0.778 RESID 251 (N): N 115.277 115.277 116.592 -1.315 RESID 251 (N): HA 4.824 4.824 4.672 0.152 RESID 251 (N): C 176.589 176.589 176.575 0.014 RESID 251 (N): CA 54.412 54.412 55.034 -0.622 RESID 251 (N): CB 40.176 40.176 39.408 0.768 RESID 251 (N): H 7.607 7.607 7.890 -0.283 RESID 252 (D): N 117.480 117.480 117.019 0.461 RESID 252 (D): HA 4.624 4.624 4.721 -0.097 RESID 252 (D): C 177.836 177.836 177.128 0.708 RESID 252 (D): CA 55.792 55.792 54.637 1.155 RESID 252 (D): CB 42.149 42.149 42.888 -0.739 RESID 252 (D): H 8.071 8.071 8.251 -0.180 RESID 253 (G): N 108.124 108.124 108.361 -0.237 RESID 253 (G): C 172.696 172.696 174.062 -1.366 RESID 253 (G): CA 46.109 46.109 45.374 0.735 RESID 253 (G): H 8.532 8.532 8.067 0.465 RESID 254 (C): N 110.686 110.686 115.142 -4.456 RESID 254 (C): HA 4.377 4.377 4.787 -0.410 RESID 254 (C): C 171.564 171.564 173.381 -1.817 RESID 254 (C): CA 54.893 54.893 56.529 -1.636 RESID 254 (C): CB 29.976 29.976 29.893 0.083 RESID 254 (C): H 7.396 7.396 7.552 -0.156 RESID 255 (V): N 120.342 120.342 122.132 -1.790 RESID 255 (V): HA 4.073 4.073 4.239 -0.166 RESID 255 (V): C 173.260 173.260 175.174 -1.914 RESID 255 (V): CA 62.205 62.205 62.907 -0.702 RESID 255 (V): CB 33.342 33.342 31.157 2.185 RESID 255 (V): H 9.075 9.075 8.249 0.826 RESID 256 (N): N 125.659 125.659 126.706 -1.047 RESID 256 (N): HA 5.524 5.524 5.157 0.367 RESID 256 (N): C 174.084 174.084 173.485 0.599 RESID 256 (N): CA 50.789 50.789 51.822 -1.033 RESID 256 (N): CB 39.608 39.608 42.126 -2.518 RESID 256 (N): H 8.588 8.588 8.039 0.549 RESID 257 (A): N 123.453 123.453 123.896 -0.443 RESID 257 (A): HA 5.336 5.336 5.238 0.098 RESID 257 (A): C 173.777 173.777 174.887 -1.110 RESID 257 (A): CA 50.698 50.698 50.519 0.179 RESID 257 (A): CB 24.179 24.179 22.712 1.467 RESID 257 (A): H 8.966 8.966 9.201 -0.235 RESID 258 (V): N 120.758 120.758 124.414 -3.656 RESID 258 (V): HA 5.036 5.036 4.641 0.395 RESID 258 (V): CA 58.376 58.376 59.463 -1.087 RESID 258 (V): CB 34.600 34.600 35.033 -0.434 RESID 258 (V): H 8.959 8.959 8.880 0.079 RESID 259 (L): N 130.103 130.103 130.290 -0.187 RESID 259 (L): HA 3.949 3.949 4.598 -0.649 RESID 259 (L): C 176.255 176.255 175.549 0.706 RESID 259 (L): CA 55.787 55.787 53.731 2.056 RESID 259 (L): CB 44.138 44.138 43.000 1.138 RESID 259 (L): H 8.540 8.540 7.719 0.821 RESID 260 (L): N 125.895 125.895 125.151 0.744 RESID 260 (L): HA 4.384 4.384 4.797 -0.413 RESID 260 (L): C 176.602 176.602 175.941 0.661 RESID 260 (L): CA 55.241 55.241 54.597 0.644 RESID 260 (L): CB 40.474 40.474 42.352 -1.877 RESID 260 (L): H 8.361 8.361 8.439 -0.078 N HA C CA CB H RESID 170 (R): 4.906 0.212 0.243 0.076 1.569 0.487 RESID 171 (F): 2.980 0.107 -0.559 -0.837 0.277 -0.201 RESID 172 (I): 1.041 -0.163 0.467 -0.776 0.922 0.598 RESID 173 (R): -1.119 -0.174 0.155 0.356 0.358 0.156 RESID 174 (P): ----- -0.011 0.521 -1.922 -0.513 ----- RESID 175 (M): 7.519 -0.074 2.566 0.241 -0.944 0.845 RESID 176 (G): 0.719 ----- 1.660 0.847 ----- 0.563 RESID 177 (L): 1.822 -0.513 1.271 1.006 -1.623 0.228 RESID 178 (R): -0.452 0.001 0.153 0.139 0.207 0.167 RESID 179 (Y): -1.019 -0.013 0.256 0.373 -1.283 -0.624 RESID 180 (K): -5.850 0.059 1.876 0.200 2.546 -0.186 RESID 181 (K): -3.660 0.080 -1.444 -0.425 0.190 -0.094 RESID 182 (A): -2.664 0.234 0.305 -0.673 -0.311 0.084 RESID 183 (N): 0.863 0.019 -0.310 0.697 -0.896 1.099 RESID 184 (V): 1.518 -0.242 -1.281 0.383 1.171 0.753 RESID 185 (T): -0.054 0.313 -0.096 -0.351 0.882 0.309 RESID 186 (H): 3.471 -0.802 1.402 -0.120 0.593 0.040 RESID 187 (P): ----- 0.119 -0.280 -0.570 0.200 ----- RESID 188 (T): 1.785 0.366 ----- -1.703 -0.113 0.519 RESID 189 (L): 2.755 -0.274 ----- 0.421 -0.143 0.340 RESID 190 (N): -0.970 -0.118 ----- -0.122 -0.385 0.201 RESID 191 (V): -6.091 0.036 ----- -0.528 -0.340 -0.825 RESID 192 (T): -0.567 0.106 ----- 1.357 0.932 0.639 RESID 193 (V): -0.423 -0.049 -0.058 -0.128 0.223 0.126 RESID 194 (Q): 1.224 0.318 0.568 0.001 0.373 0.185 RESID 195 (L): -2.845 0.335 -0.044 -0.352 1.446 0.495 RESID 196 (P): ----- 0.024 -0.173 -0.352 1.013 ----- RESID 197 (I): -0.082 0.193 -0.104 0.919 1.232 -0.523 RESID 198 (L): -1.690 0.339 0.156 -0.503 1.300 1.012 RESID 199 (S): 0.262 -0.009 0.058 0.756 -0.677 0.320 RESID 200 (V): -0.599 -0.053 0.507 1.260 0.396 0.494 RESID 201 (K): 2.659 -0.457 0.753 1.440 -3.512 0.134 RESID 202 (K): 0.779 -0.117 -0.199 1.019 0.613 0.005 RESID 203 (N): 4.572 0.333 -1.214 -1.501 1.165 0.269 RESID 204 (P): ----- 0.042 0.358 -0.068 0.008 ----- RESID 205 (S): -0.518 -0.087 0.928 0.411 0.059 0.491 RESID 206 (N): -5.354 -0.082 0.536 ----- -0.405 -0.705 RESID 207 (P): ----- -0.024 1.295 1.365 -0.389 ----- RESID 208 (L): -3.151 -0.246 -0.143 1.678 -0.937 0.070 RESID 209 (Y): -4.037 0.309 0.845 ----- -0.985 -0.700 RESID 210 (T): 4.161 0.202 0.121 2.512 -0.487 0.218 RESID 211 (Q): 1.706 0.153 0.752 -1.183 0.249 -0.372 RESID 212 (L): 7.211 -0.388 2.347 1.001 -0.769 0.754 RESID 213 (G): 2.582 ----- -0.080 0.993 ----- 0.167 RESID 214 (V): 1.558 -0.230 -0.039 0.936 -0.200 -0.451 RESID 215 (L): 4.042 0.131 -1.348 -1.477 -0.046 0.390 RESID 216 (T): -8.137 0.270 0.443 -1.525 1.505 -0.900 RESID 217 (K): 2.339 -0.241 0.528 3.379 -0.128 0.729 RESID 218 (G): 5.321 ----- 0.376 0.153 ----- -0.241 RESID 219 (T): 1.960 -0.188 -0.607 1.437 0.247 0.845 RESID 220 (I): 1.300 0.103 -0.081 0.682 -0.853 1.109 RESID 221 (I): -1.819 0.069 -0.745 0.120 -1.382 0.367 RESID 222 (E): 1.376 0.734 1.177 -0.905 0.386 0.182 RESID 223 (V): 1.059 0.696 0.934 -1.028 -0.626 0.491 RESID 224 (N): -3.034 0.040 0.324 -0.261 -2.355 -0.631 RESID 225 (V): -10.839 0.146 1.522 -1.650 2.650 -0.931 RESID 226 (S): -1.255 -0.602 ----- ----- -2.677 -0.530 RESID 227 (D): ----- -0.088 -0.437 -0.146 -0.127 0.469 RESID 228 (L): 2.226 -0.025 -0.108 -0.611 0.134 -0.228 RESID 229 (G): 1.112 ----- -0.255 0.483 ----- 0.324 RESID 230 (I): 3.156 -0.398 1.647 2.017 -1.404 0.484 RESID 231 (V): 5.833 -0.348 1.353 1.354 -0.349 0.083 RESID 232 (T): -3.207 0.082 0.593 -1.571 1.133 -0.506 RESID 233 (A): 1.864 -0.243 1.547 1.711 -0.134 1.050 RESID 234 (S): -1.094 0.273 0.327 -0.647 1.794 -0.394 RESID 235 (G): 5.046 ----- -1.871 0.176 ----- 0.139 RESID 236 (K): -1.114 0.269 -1.192 -2.048 0.555 0.184 RESID 237 (I): 9.485 -0.051 -0.240 0.178 2.039 0.590 RESID 238 (A): 3.827 0.014 2.026 -0.381 0.119 1.315 RESID 239 (W): -0.315 -0.041 1.875 0.983 -2.929 1.068 RESID 240 (G): -0.652 ----- ----- 0.452 ----- 0.122 RESID 241 (R): ----- 0.847 ----- ----- ----- ----- RESID 242 (Y): -4.103 0.363 -0.241 -0.808 0.923 -1.554 RESID 243 (A): -0.796 0.152 -1.925 0.579 2.128 0.628 RESID 244 (Q): -1.110 0.077 0.123 0.110 1.102 0.387 RESID 245 (I): -1.939 -0.150 3.731 3.719 1.024 -0.116 RESID 246 (T): -3.803 -0.138 0.869 1.659 1.070 0.642 RESID 247 (N): -2.208 0.379 -3.243 -2.236 0.322 -0.495 RESID 248 (N): -11.617 0.271 0.299 -0.622 -0.142 0.076 RESID 249 (P): ----- 0.121 -0.685 0.844 0.735 ----- RESID 250 (E): -2.680 0.157 -0.146 -0.216 -0.295 0.778 RESID 251 (N): -1.315 0.152 0.014 -0.622 0.768 -0.283 RESID 252 (D): 0.461 -0.097 0.708 1.155 -0.739 -0.180 RESID 253 (G): -0.237 ----- -1.366 0.735 ----- 0.465 RESID 254 (C): -4.456 -0.410 -1.817 -1.636 0.083 -0.156 RESID 255 (V): -1.790 -0.166 -1.914 -0.702 2.185 0.826 RESID 256 (N): -1.047 0.367 0.599 -1.033 -2.518 0.549 RESID 257 (A): -0.443 0.098 -1.110 0.179 1.467 -0.235 RESID 258 (V): -3.656 0.395 ----- -1.087 -0.434 0.079 RESID 259 (L): -0.187 -0.649 0.706 2.056 1.138 0.821 RESID 260 (L): 0.744 -0.413 0.661 0.644 -1.877 -0.078 DATA CS_STAT_INFO N RMS: 3.575 ppm Count: 84 Average Difference: 0.064 +/- 3.596 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 99 Average Difference: -0.046 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.124 ppm Count: 83 Average Difference: -0.193 +/- 1.114 ppm DATA CS_STAT_INFO CA RMS: 1.147 ppm Count: 88 Average Difference: -0.130 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 1.189 ppm Count: 84 Average Difference: -0.097 +/- 1.192 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 85 Average Difference: -0.170 +/- 0.543 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 169 (E): N 123.017 123.017 121.101 1.916 RESID 169 (E): HA 4.218 4.218 3.994 0.224 RESID 169 (E): C 175.857 175.857 176.498 -0.641 RESID 169 (E): CA 56.438 56.438 57.422 -0.984 RESID 169 (E): CB 30.555 30.555 29.404 1.151 RESID 169 (E): H 8.234 8.234 8.302 -0.068 RESID 170 (R): N 121.590 121.590 116.528 5.062 RESID 170 (R): HA 4.221 4.221 3.964 0.257 RESID 170 (R): C 175.632 175.632 175.127 0.505 RESID 170 (R): CA 56.653 56.653 56.000 0.653 RESID 170 (R): CB 30.939 30.939 28.179 2.760 RESID 170 (R): H 8.360 8.360 8.069 0.291 RESID 171 (F): N 121.537 121.537 117.641 3.896 RESID 171 (F): HA 4.692 4.692 4.325 0.367 RESID 171 (F): C 175.340 175.340 176.544 -1.204 RESID 171 (F): CA 57.515 57.515 59.895 -2.380 RESID 171 (F): CB 39.733 39.733 39.017 0.716 RESID 171 (F): H 8.364 8.364 8.134 0.230 RESID 172 (I): N 123.567 123.567 119.605 3.962 RESID 172 (I): HA 4.175 4.175 4.082 0.093 RESID 172 (I): C 175.368 175.368 174.974 0.394 RESID 172 (I): CA 60.437 60.437 61.432 -0.995 RESID 172 (I): CB 39.111 39.111 37.300 1.810 RESID 172 (I): H 8.357 8.357 7.745 0.612 RESID 173 (R): N 126.630 126.630 127.302 -0.672 RESID 173 (R): HA 4.540 4.540 4.712 -0.172 RESID 173 (R): C 174.024 174.024 174.105 -0.081 RESID 173 (R): CA 54.026 54.026 52.713 1.313 RESID 173 (R): CB 30.177 30.177 29.304 0.873 RESID 173 (R): H 8.497 8.497 8.189 0.308 RESID 174 (P): HA 4.432 4.432 4.308 0.124 RESID 174 (P): C 177.033 177.033 176.405 0.628 RESID 174 (P): CA 62.986 62.986 64.720 -1.734 RESID 174 (P): CB 32.146 32.146 32.173 -0.027 RESID 175 (M): N 121.354 121.354 114.944 6.410 RESID 175 (M): HA 4.433 4.433 4.510 -0.077 RESID 175 (M): C 176.909 176.909 174.688 2.221 RESID 175 (M): CA 55.790 55.790 55.290 0.500 RESID 175 (M): CB 32.922 32.922 33.279 -0.357 RESID 175 (M): H 8.624 8.624 7.898 0.726 RESID 176 (G): N 109.774 109.774 108.873 0.901 RESID 176 (G): C 173.994 173.994 173.843 0.151 RESID 176 (G): CA 45.245 45.245 45.496 -0.251 RESID 176 (G): H 8.521 8.521 8.151 0.370 RESID 177 (L): N 120.972 120.972 119.707 1.265 RESID 177 (L): HA 4.299 4.299 4.350 -0.051 RESID 177 (L): C 178.027 178.027 178.350 -0.323 RESID 177 (L): CA 55.010 55.010 53.743 1.266 RESID 177 (L): CB 42.716 42.716 41.863 0.853 RESID 177 (L): H 8.188 8.188 7.760 0.428 RESID 178 (R): N 121.829 121.829 119.780 2.049 RESID 178 (R): HA 3.932 3.932 3.899 0.033 RESID 178 (R): C 175.675 175.675 175.815 -0.140 RESID 178 (R): CA 57.426 57.426 57.740 -0.314 RESID 178 (R): CB 30.615 30.615 30.267 0.348 RESID 178 (R): H 8.676 8.676 8.521 0.155 RESID 179 (Y): N 115.195 115.195 118.022 -2.827 RESID 179 (Y): HA 4.660 4.660 4.580 0.080 RESID 179 (Y): C 174.647 174.647 175.204 -0.557 RESID 179 (Y): CA 56.794 56.794 57.041 -0.247 RESID 179 (Y): CB 40.680 40.680 40.884 -0.204 RESID 179 (Y): H 7.149 7.149 7.830 -0.681 RESID 180 (K): N 118.411 118.411 123.753 -5.342 RESID 180 (K): HA 4.467 4.467 4.372 0.095 RESID 180 (K): C 177.159 177.159 175.240 1.919 RESID 180 (K): CA 56.282 56.282 55.898 0.384 RESID 180 (K): CB 33.887 33.887 31.762 2.125 RESID 180 (K): H 8.749 8.749 8.773 -0.024 RESID 181 (K): N 117.926 117.926 123.317 -5.391 RESID 181 (K): HA 5.144 5.144 4.767 0.377 RESID 181 (K): C 173.760 173.760 174.770 -1.010 RESID 181 (K): CA 54.499 54.499 55.010 -0.511 RESID 181 (K): CB 37.030 37.030 36.106 0.924 RESID 181 (K): H 7.934 7.934 7.898 0.036 RESID 182 (A): N 121.012 121.012 126.931 -5.919 RESID 182 (A): HA 4.880 4.880 4.785 0.095 RESID 182 (A): C 175.287 175.287 175.135 0.152 RESID 182 (A): CA 49.657 49.657 50.215 -0.558 RESID 182 (A): CB 22.712 22.712 22.881 -0.169 RESID 182 (A): H 9.108 9.108 8.748 0.360 RESID 183 (N): N 120.384 120.384 118.601 1.783 RESID 183 (N): HA 4.865 4.865 4.835 0.030 RESID 183 (N): C 174.306 174.306 174.302 0.004 RESID 183 (N): CA 52.808 52.808 52.289 0.519 RESID 183 (N): CB 37.769 37.769 38.789 -1.020 RESID 183 (N): H 9.303 9.303 8.502 0.801 RESID 184 (V): N 130.615 130.615 129.490 1.125 RESID 184 (V): HA 4.780 4.780 4.697 0.083 RESID 184 (V): C 174.479 174.479 175.556 -1.077 RESID 184 (V): CA 61.981 61.981 62.068 -0.087 RESID 184 (V): CB 32.983 32.983 32.233 0.750 RESID 184 (V): H 9.681 9.681 8.954 0.727 RESID 185 (T): N 125.106 125.106 124.867 0.239 RESID 185 (T): HA 5.321 5.321 4.976 0.345 RESID 185 (T): C 173.324 173.324 173.142 0.182 RESID 185 (T): CA 61.313 61.313 61.283 0.030 RESID 185 (T): CB 71.082 71.082 70.222 0.860 RESID 185 (T): H 9.208 9.208 9.125 0.083 RESID 186 (H): N 130.325 130.325 126.923 3.402 RESID 186 (H): HA 4.313 4.313 4.998 -0.685 RESID 186 (H): C 175.745 175.745 174.143 1.602 RESID 186 (H): CA 54.197 54.197 54.409 -0.212 RESID 186 (H): CB 31.902 31.902 30.312 1.590 RESID 186 (H): H 9.248 9.248 9.046 0.202 RESID 187 (P): HA 4.487 4.487 4.249 0.238 RESID 187 (P): C 177.240 177.240 177.882 -0.642 RESID 187 (P): CA 64.271 64.271 65.277 -1.006 RESID 187 (P): CB 31.891 31.891 31.869 0.022 RESID 188 (T): N 114.479 114.479 112.027 2.452 RESID 188 (T): HA 4.510 4.510 4.158 0.352 RESID 188 (T): CA 63.550 63.550 65.234 -1.684 RESID 188 (T): CB 68.812 68.812 68.606 0.205 RESID 188 (T): H 8.812 8.812 8.595 0.217 RESID 189 (L): N 121.471 121.471 118.996 2.475 RESID 189 (L): HA 4.176 4.176 4.447 -0.271 RESID 189 (L): CA 55.220 55.220 54.708 0.512 RESID 189 (L): CB 42.949 42.949 42.943 0.007 RESID 189 (L): H 8.000 8.000 7.636 0.364 RESID 190 (N): N 114.729 114.729 117.996 -3.267 RESID 190 (N): HA 4.322 4.322 4.435 -0.113 RESID 190 (N): CA 54.349 54.349 54.406 -0.057 RESID 190 (N): CB 36.868 36.868 36.971 -0.103 RESID 190 (N): H 8.439 8.439 8.298 0.141 RESID 191 (V): N 112.177 112.177 118.717 -6.540 RESID 191 (V): HA 4.657 4.657 4.478 0.179 RESID 191 (V): CA 59.835 59.835 60.197 -0.362 RESID 191 (V): CB 35.804 35.804 35.017 0.787 RESID 191 (V): H 6.876 6.876 7.645 -0.769 RESID 192 (T): N 121.905 121.905 124.059 -2.154 RESID 192 (T): HA 5.592 5.592 5.489 0.103 RESID 192 (T): CA 61.990 61.990 61.403 0.587 RESID 192 (T): CB 70.701 70.701 69.940 0.761 RESID 192 (T): H 8.846 8.846 8.450 0.396 RESID 193 (V): N 123.840 123.840 126.331 -2.491 RESID 193 (V): HA 4.589 4.589 4.534 0.055 RESID 193 (V): C 174.017 174.017 173.778 0.239 RESID 193 (V): CA 59.411 59.411 60.059 -0.648 RESID 193 (V): CB 35.872 35.872 35.778 0.094 RESID 193 (V): H 9.208 9.208 9.111 0.097 RESID 194 (Q): N 124.177 124.177 127.686 -3.509 RESID 194 (Q): HA 5.346 5.346 4.875 0.471 RESID 194 (Q): C 175.635 175.635 174.382 1.253 RESID 194 (Q): CA 55.482 55.482 55.382 0.100 RESID 194 (Q): CB 29.928 29.928 29.211 0.717 RESID 194 (Q): H 8.734 8.734 8.521 0.213 RESID 195 (L): N 125.422 125.422 128.628 -3.206 RESID 195 (L): HA 5.256 5.256 4.932 0.324 RESID 195 (L): C 174.002 174.002 173.725 0.277 RESID 195 (L): CA 51.352 51.352 51.358 -0.006 RESID 195 (L): CB 45.187 45.187 46.350 -1.163 RESID 195 (L): H 9.093 9.093 8.663 0.430 RESID 196 (P): HA 4.778 4.778 4.727 0.051 RESID 196 (P): C 176.333 176.333 176.242 0.091 RESID 196 (P): CA 62.654 62.654 62.279 0.375 RESID 196 (P): CB 33.095 33.095 32.202 0.893 RESID 197 (I): N 122.038 122.038 121.963 0.075 RESID 197 (I): HA 4.103 4.103 3.922 0.181 RESID 197 (I): C 176.160 176.160 176.615 -0.455 RESID 197 (I): CA 62.084 62.084 59.661 2.423 RESID 197 (I): CB 39.113 39.113 36.409 2.704 RESID 197 (I): H 8.048 8.048 8.605 -0.557 RESID 198 (L): N 127.609 127.609 129.047 -1.438 RESID 198 (L): HA 4.469 4.469 4.177 0.292 RESID 198 (L): C 177.255 177.255 176.985 0.270 RESID 198 (L): CA 56.144 56.144 55.950 0.194 RESID 198 (L): CB 43.788 43.788 41.581 2.207 RESID 198 (L): H 9.379 9.379 8.296 1.083 RESID 199 (S): N 110.208 110.208 109.839 0.369 RESID 199 (S): HA 4.608 4.608 4.582 0.026 RESID 199 (S): C 172.068 172.068 172.043 0.025 RESID 199 (S): CA 58.459 58.459 57.694 0.765 RESID 199 (S): CB 64.522 64.522 64.767 -0.245 RESID 199 (S): H 7.790 7.790 7.451 0.339 RESID 200 (V): N 119.417 119.417 120.719 -1.302 RESID 200 (V): HA 4.461 4.461 4.998 -0.537 RESID 200 (V): C 175.181 175.181 174.870 0.311 RESID 200 (V): CA 61.961 61.961 60.553 1.408 RESID 200 (V): CB 34.174 34.174 35.021 -0.847 RESID 200 (V): H 8.801 8.801 8.364 0.437 RESID 201 (K): N 128.363 128.363 125.586 2.777 RESID 201 (K): HA 4.285 4.285 4.669 -0.384 RESID 201 (K): C 176.327 176.327 175.160 1.167 RESID 201 (K): CA 56.231 56.231 55.078 1.153 RESID 201 (K): CB 33.008 33.008 35.312 -2.304 RESID 201 (K): H 8.792 8.792 8.902 -0.110 RESID 202 (K): N 124.034 124.034 124.401 -0.367 RESID 202 (K): HA 4.277 4.277 4.499 -0.222 RESID 202 (K): C 175.309 175.309 175.496 -0.187 RESID 202 (K): CA 56.737 56.737 55.250 1.487 RESID 202 (K): CB 34.051 34.051 34.716 -0.665 RESID 202 (K): H 8.459 8.459 8.510 -0.051 RESID 203 (N): N 124.113 124.113 123.041 1.072 RESID 203 (N): HA 5.122 5.122 4.715 0.407 RESID 203 (N): C 174.325 174.325 174.774 -0.449 RESID 203 (N): CA 50.724 50.724 52.248 -1.524 RESID 203 (N): CB 39.436 39.436 38.098 1.338 RESID 203 (N): H 8.807 8.807 8.561 0.246 RESID 204 (P): HA 4.338 4.338 4.229 0.109 RESID 204 (P): C 177.070 177.070 176.436 0.634 RESID 204 (P): CA 64.056 64.056 64.708 -0.652 RESID 204 (P): CB 32.210 32.210 32.320 -0.110 RESID 205 (S): N 113.405 113.405 112.676 0.729 RESID 205 (S): HA 4.409 4.409 4.482 -0.073 RESID 205 (S): C 173.886 173.886 173.822 0.064 RESID 205 (S): CA 59.106 59.106 58.459 0.647 RESID 205 (S): CB 63.490 63.490 64.666 -1.176 RESID 205 (S): H 8.208 8.208 7.889 0.319 RESID 206 (N): N 119.676 119.676 119.441 0.235 RESID 206 (N): HA 4.991 4.991 5.187 -0.196 RESID 206 (N): C 173.507 173.507 173.587 -0.080 RESID 206 (N): CB 39.013 39.013 39.691 -0.677 RESID 206 (N): H 7.858 7.858 8.204 -0.346 RESID 207 (P): HA 4.468 4.468 4.296 0.172 RESID 207 (P): C 177.593 177.593 176.714 0.879 RESID 207 (P): CA 64.074 64.074 64.770 -0.696 RESID 207 (P): CB 32.192 32.192 32.346 -0.154 RESID 208 (L): N 119.718 119.718 118.609 1.109 RESID 208 (L): HA 4.249 4.249 4.628 -0.379 RESID 208 (L): C 177.857 177.857 176.469 1.388 RESID 208 (L): CA 56.117 56.117 53.781 2.336 RESID 208 (L): CB 41.737 41.737 42.257 -0.520 RESID 208 (L): H 8.262 8.262 7.483 0.779 RESID 209 (Y): N 118.906 118.906 126.347 -7.441 RESID 209 (Y): HA 4.579 4.579 4.183 0.396 RESID 209 (Y): C 176.746 176.746 176.108 0.638 RESID 209 (Y): CB 37.843 37.843 38.643 -0.800 RESID 209 (Y): H 7.898 7.898 8.969 -1.071 RESID 210 (T): N 115.113 115.113 112.916 2.197 RESID 210 (T): HA 4.513 4.513 4.088 0.425 RESID 210 (T): C 175.002 175.002 176.049 -1.047 RESID 210 (T): CA 63.531 63.531 64.299 -0.768 RESID 210 (T): CB 69.387 69.387 68.678 0.709 RESID 210 (T): H 7.913 7.913 7.904 0.009 RESID 211 (Q): N 121.898 121.898 119.025 2.873 RESID 211 (Q): HA 4.259 4.259 4.187 0.072 RESID 211 (Q): C 176.295 176.295 175.555 0.740 RESID 211 (Q): CA 56.469 56.469 56.779 -0.310 RESID 211 (Q): CB 29.197 29.197 29.443 -0.246 RESID 211 (Q): H 8.260 8.260 8.110 0.150 RESID 212 (L): N 120.746 120.746 118.120 2.626 RESID 212 (L): HA 4.304 4.304 3.997 0.307 RESID 212 (L): C 177.850 177.850 177.385 0.465 RESID 212 (L): CA 55.182 55.182 54.872 0.310 RESID 212 (L): CB 42.721 42.721 41.196 1.525 RESID 212 (L): H 8.188 8.188 8.092 0.096 RESID 213 (G): N 109.048 109.048 109.908 -0.860 RESID 213 (G): C 173.603 173.603 175.048 -1.445 RESID 213 (G): CA 45.704 45.704 45.440 0.264 RESID 213 (G): H 8.403 8.403 8.691 -0.288 RESID 214 (V): N 118.773 118.773 119.861 -1.088 RESID 214 (V): HA 4.072 4.072 3.994 0.078 RESID 214 (V): C 175.476 175.476 175.913 -0.437 RESID 214 (V): CA 62.328 62.328 62.760 -0.432 RESID 214 (V): CB 32.775 32.775 31.916 0.859 RESID 214 (V): H 7.664 7.664 7.728 -0.064 RESID 215 (L): N 125.164 125.164 123.923 1.241 RESID 215 (L): HA 4.501 4.501 4.566 -0.065 RESID 215 (L): C 175.367 175.367 176.881 -1.514 RESID 215 (L): CA 54.124 54.124 54.072 0.052 RESID 215 (L): CB 41.988 41.988 42.221 -0.234 RESID 215 (L): H 8.596 8.596 8.354 0.242 RESID 216 (T): N 111.230 111.230 114.360 -3.130 RESID 216 (T): HA 4.747 4.747 4.655 0.092 RESID 216 (T): C 174.661 174.661 172.614 2.047 RESID 216 (T): CA 59.046 59.046 60.550 -1.504 RESID 216 (T): CB 72.100 72.100 70.660 1.440 RESID 216 (T): H 7.301 7.301 8.473 -1.172 RESID 217 (K): N 125.488 125.488 121.175 4.313 RESID 217 (K): HA 3.919 3.919 4.229 -0.310 RESID 217 (K): C 177.698 177.698 177.519 0.179 RESID 217 (K): CA 59.931 59.931 56.663 3.268 RESID 217 (K): CB 32.341 32.341 32.460 -0.119 RESID 217 (K): H 9.199 9.199 8.396 0.803 RESID 218 (G): N 115.540 115.540 110.279 5.261 RESID 218 (G): C 174.609 174.609 174.258 0.351 RESID 218 (G): CA 44.893 44.893 44.747 0.146 RESID 218 (G): H 8.911 8.911 9.172 -0.261 RESID 219 (T): N 119.730 119.730 117.815 1.915 RESID 219 (T): HA 4.214 4.214 4.398 -0.184 RESID 219 (T): C 172.870 172.870 173.980 -1.110 RESID 219 (T): CA 65.228 65.228 63.562 1.666 RESID 219 (T): CB 69.773 69.773 69.582 0.191 RESID 219 (T): H 8.284 8.284 7.392 0.892 RESID 220 (I): N 127.765 127.765 127.358 0.407 RESID 220 (I): HA 5.078 5.078 4.760 0.318 RESID 220 (I): C 175.269 175.269 175.285 -0.016 RESID 220 (I): CA 59.781 59.781 59.788 -0.007 RESID 220 (I): CB 37.135 37.135 37.140 -0.005 RESID 220 (I): H 9.105 9.105 7.983 1.122 RESID 221 (I): N 119.664 119.664 121.327 -1.663 RESID 221 (I): HA 5.130 5.130 5.317 -0.187 RESID 221 (I): C 173.366 173.366 174.174 -0.808 RESID 221 (I): CA 58.756 58.756 58.503 0.253 RESID 221 (I): CB 41.040 41.040 42.871 -1.831 RESID 221 (I): H 9.396 9.396 9.205 0.191 RESID 222 (E): N 124.036 124.036 122.193 1.843 RESID 222 (E): HA 5.224 5.224 4.856 0.368 RESID 222 (E): C 176.422 176.422 175.105 1.317 RESID 222 (E): CA 53.934 53.934 54.547 -0.613 RESID 222 (E): CB 31.947 31.947 32.457 -0.510 RESID 222 (E): H 8.925 8.925 8.808 0.117 RESID 223 (V): N 120.364 120.364 120.558 -0.194 RESID 223 (V): HA 5.241 5.241 4.457 0.784 RESID 223 (V): C 174.299 174.299 173.680 0.619 RESID 223 (V): CA 58.105 58.105 58.996 -0.891 RESID 223 (V): CB 34.749 34.749 35.116 -0.367 RESID 223 (V): H 9.263 9.263 8.963 0.300 RESID 224 (N): N 117.075 117.075 120.775 -3.700 RESID 224 (N): HA 4.823 4.823 4.765 0.058 RESID 224 (N): C 175.775 175.775 175.642 0.133 RESID 224 (N): CA 51.676 51.676 52.947 -1.271 RESID 224 (N): CB 38.253 38.253 38.542 -0.289 RESID 224 (N): H 8.145 8.145 8.870 -0.725 RESID 225 (V): N 118.114 118.114 122.645 -4.531 RESID 225 (V): HA 4.208 4.208 4.106 0.102 RESID 225 (V): C 176.503 176.503 176.193 0.310 RESID 225 (V): CA 61.270 61.270 63.291 -2.022 RESID 225 (V): CB 31.535 31.535 30.843 0.692 RESID 225 (V): H 8.061 8.061 8.276 -0.215 RESID 226 (S): N 117.767 117.767 113.526 4.241 RESID 226 (S): HA 4.106 4.106 4.644 -0.538 RESID 226 (S): CB 63.326 63.326 63.956 -0.630 RESID 226 (S): H 8.288 8.288 7.842 0.446 RESID 227 (D): HA 4.592 4.592 4.467 0.125 RESID 227 (D): C 176.461 176.461 177.525 -1.064 RESID 227 (D): CA 54.798 54.798 56.293 -1.495 RESID 227 (D): CB 40.675 40.675 40.651 0.024 RESID 227 (D): H 8.328 8.328 8.255 0.073 RESID 228 (L): N 120.955 120.955 118.695 2.260 RESID 228 (L): HA 4.067 4.067 4.119 -0.052 RESID 228 (L): C 178.213 178.213 178.110 0.103 RESID 228 (L): CA 55.586 55.586 56.042 -0.456 RESID 228 (L): CB 41.627 41.627 42.154 -0.527 RESID 228 (L): H 7.899 7.899 7.699 0.200 RESID 229 (G): N 107.780 107.780 104.963 2.817 RESID 229 (G): C 173.938 173.938 175.021 -1.083 RESID 229 (G): CA 45.781 45.781 45.511 0.270 RESID 229 (G): H 8.260 8.260 7.870 0.390 RESID 230 (I): N 119.892 119.892 120.502 -0.610 RESID 230 (I): HA 4.195 4.195 3.562 0.633 RESID 230 (I): C 176.126 176.126 175.901 0.225 RESID 230 (I): CA 61.273 61.273 63.315 -2.042 RESID 230 (I): CB 39.055 39.055 37.499 1.556 RESID 230 (I): H 8.002 8.002 7.973 0.029 RESID 231 (V): N 124.417 124.417 118.740 5.677 RESID 231 (V): HA 4.128 4.128 3.793 0.335 RESID 231 (V): C 176.584 176.584 176.266 0.318 RESID 231 (V): CA 63.079 63.079 62.285 0.793 RESID 231 (V): CB 32.462 32.462 31.225 1.237 RESID 231 (V): H 8.356 8.356 8.250 0.106 RESID 232 (T): N 117.583 117.583 114.123 3.460 RESID 232 (T): HA 4.448 4.448 4.146 0.302 RESID 232 (T): C 175.049 175.049 174.284 0.765 RESID 232 (T): CA 61.668 61.668 64.042 -2.374 RESID 232 (T): CB 70.458 70.458 69.423 1.035 RESID 232 (T): H 8.227 8.227 8.302 -0.075 RESID 233 (A): N 124.447 124.447 123.906 0.541 RESID 233 (A): HA 4.307 4.307 4.455 -0.148 RESID 233 (A): C 178.159 178.159 176.407 1.752 RESID 233 (A): CA 53.632 53.632 52.118 1.514 RESID 233 (A): CB 18.917 18.917 19.556 -0.639 RESID 233 (A): H 8.526 8.526 7.692 0.834 RESID 234 (S): N 112.507 112.507 116.843 -4.336 RESID 234 (S): HA 4.428 4.428 4.079 0.349 RESID 234 (S): C 175.019 175.019 174.837 0.182 RESID 234 (S): CA 58.865 58.865 59.448 -0.583 RESID 234 (S): CB 63.512 63.512 62.729 0.783 RESID 234 (S): H 8.218 8.218 9.004 -0.786 RESID 235 (G): N 110.835 110.835 106.696 4.139 RESID 235 (G): C 173.963 173.963 175.769 -1.806 RESID 235 (G): CA 45.331 45.331 45.686 -0.355 RESID 235 (G): H 8.220 8.220 8.218 0.002 RESID 236 (K): N 120.718 120.718 121.364 -0.646 RESID 236 (K): HA 4.459 4.459 4.115 0.344 RESID 236 (K): C 176.376 176.376 177.371 -0.995 RESID 236 (K): CA 56.306 56.306 58.383 -2.077 RESID 236 (K): CB 33.055 33.055 32.468 0.587 RESID 236 (K): H 8.236 8.236 8.035 0.201 RESID 237 (I): N 121.996 121.996 112.164 9.832 RESID 237 (I): HA 4.260 4.260 4.258 0.002 RESID 237 (I): C 175.363 175.363 175.569 -0.206 RESID 237 (I): CA 60.337 60.337 60.490 -0.153 RESID 237 (I): CB 38.979 38.979 37.524 1.455 RESID 237 (I): H 8.219 8.219 8.025 0.194 RESID 238 (A): N 128.866 128.866 125.069 3.797 RESID 238 (A): HA 4.551 4.551 4.636 -0.085 RESID 238 (A): C 178.539 178.539 176.518 2.021 RESID 238 (A): CA 52.152 52.152 52.093 0.059 RESID 238 (A): CB 19.485 19.485 18.799 0.686 RESID 238 (A): H 8.666 8.666 7.359 1.307 RESID 239 (W): N 125.192 125.192 124.156 1.036 RESID 239 (W): HA 4.553 4.553 4.573 -0.020 RESID 239 (W): C 176.067 176.067 174.324 1.743 RESID 239 (W): CA 58.255 58.255 57.349 0.907 RESID 239 (W): CB 29.110 29.110 31.856 -2.746 RESID 239 (W): H 8.919 8.919 7.679 1.240 RESID 240 (G): N 110.297 110.297 110.278 0.019 RESID 240 (G): CA 44.765 44.765 44.621 0.144 RESID 240 (G): H 7.861 7.861 7.529 0.332 RESID 241 (R): HA 5.449 5.449 4.517 0.932 RESID 242 (Y): N 115.177 115.177 119.274 -4.097 RESID 242 (Y): HA 5.856 5.856 5.472 0.384 RESID 242 (Y): C 175.079 175.079 175.309 -0.230 RESID 242 (Y): CA 56.324 56.324 57.728 -1.404 RESID 242 (Y): CB 41.276 41.276 40.432 0.844 RESID 242 (Y): H 7.157 7.157 8.563 -1.406 RESID 243 (A): N 123.753 123.753 123.825 -0.072 RESID 243 (A): HA 5.180 5.180 4.778 0.402 RESID 243 (A): C 173.394 173.394 174.767 -1.373 RESID 243 (A): CA 50.169 50.169 50.087 0.081 RESID 243 (A): CB 24.353 24.353 22.804 1.549 RESID 243 (A): H 9.561 9.561 9.096 0.465 RESID 244 (Q): N 121.500 121.500 119.288 2.212 RESID 244 (Q): HA 5.176 5.176 5.451 -0.275 RESID 244 (Q): C 175.512 175.512 175.199 0.313 RESID 244 (Q): CA 53.952 53.952 53.188 0.764 RESID 244 (Q): CB 32.242 32.242 32.597 -0.355 RESID 244 (Q): H 9.210 9.210 8.910 0.300 RESID 245 (I): N 127.583 127.583 127.851 -0.268 RESID 245 (I): HA 4.438 4.438 4.434 0.004 RESID 245 (I): C 178.905 178.905 175.194 3.711 RESID 245 (I): CA 64.004 64.004 60.453 3.551 RESID 245 (I): CB 37.597 37.597 37.150 0.447 RESID 245 (I): H 9.191 9.191 9.183 0.008 RESID 246 (T): N 120.784 120.784 122.318 -1.534 RESID 246 (T): HA 4.449 4.449 4.628 -0.179 RESID 246 (T): C 173.716 173.716 172.930 0.786 RESID 246 (T): CA 61.873 61.873 59.484 2.389 RESID 246 (T): CB 70.087 70.087 69.490 0.597 RESID 246 (T): H 9.423 9.423 9.049 0.374 RESID 247 (N): N 125.130 125.130 126.541 -1.411 RESID 247 (N): HA 5.081 5.081 4.622 0.459 RESID 247 (N): C 170.873 170.873 174.035 -3.162 RESID 247 (N): CA 51.058 51.058 52.884 -1.826 RESID 247 (N): CB 39.295 39.295 38.449 0.846 RESID 247 (N): H 8.137 8.137 8.654 -0.517 RESID 248 (N): N 113.422 113.422 120.919 -7.497 RESID 248 (N): HA 5.454 5.454 5.238 0.216 RESID 248 (N): C 173.800 173.800 173.841 -0.041 RESID 248 (N): CA 50.069 50.069 51.029 -0.959 RESID 248 (N): CB 39.193 39.193 39.389 -0.196 RESID 248 (N): H 8.056 8.056 7.938 0.118 RESID 249 (P): HA 4.409 4.409 4.323 0.086 RESID 249 (P): C 177.834 177.834 178.070 -0.236 RESID 249 (P): CA 65.750 65.750 64.879 0.871 RESID 249 (P): CB 32.889 32.889 31.994 0.895 RESID 250 (E): N 115.320 115.320 118.782 -3.462 RESID 250 (E): HA 4.202 4.202 4.107 0.095 RESID 250 (E): C 177.711 177.711 177.271 0.440 RESID 250 (E): CA 58.733 58.733 58.700 0.033 RESID 250 (E): CB 29.012 29.012 28.855 0.157 RESID 250 (E): H 9.024 9.024 8.577 0.447 RESID 251 (N): N 115.277 115.277 116.548 -1.271 RESID 251 (N): HA 4.824 4.824 4.659 0.165 RESID 251 (N): C 176.589 176.589 176.344 0.245 RESID 251 (N): CA 54.412 54.412 54.784 -0.372 RESID 251 (N): CB 40.176 40.176 39.347 0.829 RESID 251 (N): H 7.607 7.607 7.633 -0.026 RESID 252 (D): N 117.480 117.480 116.354 1.126 RESID 252 (D): HA 4.624 4.624 4.764 -0.140 RESID 252 (D): C 177.836 177.836 177.042 0.794 RESID 252 (D): CA 55.792 55.792 55.461 0.331 RESID 252 (D): CB 42.149 42.149 42.881 -0.732 RESID 252 (D): H 8.071 8.071 8.320 -0.249 RESID 253 (G): N 108.124 108.124 108.655 -0.531 RESID 253 (G): C 172.696 172.696 174.016 -1.320 RESID 253 (G): CA 46.109 46.109 45.846 0.263 RESID 253 (G): H 8.532 8.532 7.978 0.554 RESID 254 (C): N 110.686 110.686 117.572 -6.886 RESID 254 (C): HA 4.377 4.377 4.690 -0.313 RESID 254 (C): C 171.564 171.564 173.417 -1.853 RESID 254 (C): CA 54.893 54.893 56.656 -1.763 RESID 254 (C): CB 29.976 29.976 31.200 -1.224 RESID 254 (C): H 7.396 7.396 7.360 0.036 RESID 255 (V): N 120.342 120.342 122.532 -2.190 RESID 255 (V): HA 4.073 4.073 4.036 0.037 RESID 255 (V): C 173.260 173.260 174.774 -1.514 RESID 255 (V): CA 62.205 62.205 62.942 -0.737 RESID 255 (V): CB 33.342 33.342 31.193 2.149 RESID 255 (V): H 9.075 9.075 8.697 0.378 RESID 256 (N): N 125.659 125.659 126.863 -1.204 RESID 256 (N): HA 5.524 5.524 5.173 0.351 RESID 256 (N): C 174.084 174.084 173.647 0.437 RESID 256 (N): CA 50.789 50.789 51.852 -1.063 RESID 256 (N): CB 39.608 39.608 41.512 -1.904 RESID 256 (N): H 8.588 8.588 8.121 0.467 RESID 257 (A): N 123.453 123.453 123.370 0.083 RESID 257 (A): HA 5.336 5.336 5.248 0.088 RESID 257 (A): C 173.777 173.777 174.721 -0.944 RESID 257 (A): CA 50.698 50.698 50.319 0.379 RESID 257 (A): CB 24.179 24.179 22.860 1.319 RESID 257 (A): H 8.966 8.966 9.154 -0.188 RESID 258 (V): N 120.758 120.758 123.158 -2.400 RESID 258 (V): HA 5.036 5.036 5.106 -0.070 RESID 258 (V): CA 58.376 58.376 58.738 -0.362 RESID 258 (V): CB 34.600 34.600 35.577 -0.977 RESID 258 (V): H 8.959 8.959 8.958 0.001 RESID 259 (L): N 130.103 130.103 129.166 0.937 RESID 259 (L): HA 3.949 3.949 4.553 -0.604 RESID 259 (L): C 176.255 176.255 175.507 0.748 RESID 259 (L): CA 55.787 55.787 54.098 1.689 RESID 259 (L): CB 44.138 44.138 43.009 1.129 RESID 259 (L): H 8.540 8.540 7.822 0.718 RESID 260 (L): N 125.895 125.895 125.766 0.129 RESID 260 (L): HA 4.384 4.384 4.600 -0.216 RESID 260 (L): C 176.602 176.602 175.777 0.825 RESID 260 (L): CA 55.241 55.241 54.747 0.494 RESID 260 (L): CB 40.474 40.474 42.183 -1.709 RESID 260 (L): H 8.361 8.361 8.317 0.044 N HA C CA CB H RESID 170 (R): 5.062 0.257 0.505 0.653 2.760 0.291 RESID 171 (F): 3.896 0.367 -1.204 -2.380 0.716 0.230 RESID 172 (I): 3.962 0.093 0.394 -0.995 1.810 0.612 RESID 173 (R): -0.672 -0.172 -0.081 1.313 0.873 0.308 RESID 174 (P): ----- 0.124 0.628 -1.734 -0.027 ----- RESID 175 (M): 6.410 -0.077 2.221 0.500 -0.357 0.726 RESID 176 (G): 0.901 ----- 0.151 -0.251 ----- 0.370 RESID 177 (L): 1.265 -0.051 -0.323 1.266 0.853 0.428 RESID 178 (R): 2.049 0.033 -0.140 -0.314 0.348 0.155 RESID 179 (Y): -2.827 0.080 -0.557 -0.247 -0.204 -0.681 RESID 180 (K): -5.342 0.095 1.919 0.384 2.125 -0.024 RESID 181 (K): -5.391 0.377 -1.010 -0.511 0.924 0.036 RESID 182 (A): -5.919 0.095 0.152 -0.558 -0.169 0.360 RESID 183 (N): 1.783 0.030 0.004 0.519 -1.020 0.801 RESID 184 (V): 1.125 0.083 -1.077 -0.087 0.750 0.727 RESID 185 (T): 0.239 0.345 0.182 0.030 0.860 0.083 RESID 186 (H): 3.402 -0.685 1.602 -0.212 1.590 0.202 RESID 187 (P): ----- 0.238 -0.642 -1.006 0.022 ----- RESID 188 (T): 2.452 0.352 ----- -1.684 0.205 0.217 RESID 189 (L): 2.475 -0.271 ----- 0.512 0.007 0.364 RESID 190 (N): -3.267 -0.113 ----- -0.057 -0.103 0.141 RESID 191 (V): -6.540 0.179 ----- -0.362 0.787 -0.769 RESID 192 (T): -2.154 0.103 ----- 0.587 0.761 0.396 RESID 193 (V): -2.491 0.055 0.239 -0.648 0.094 0.097 RESID 194 (Q): -3.509 0.471 1.253 0.100 0.717 0.213 RESID 195 (L): -3.206 0.324 0.277 -0.006 -1.163 0.430 RESID 196 (P): ----- 0.051 0.091 0.375 0.893 ----- RESID 197 (I): 0.075 0.181 -0.455 2.423 2.704 -0.557 RESID 198 (L): -1.438 0.292 0.270 0.194 2.207 1.083 RESID 199 (S): 0.369 0.026 0.025 0.765 -0.245 0.339 RESID 200 (V): -1.302 -0.537 0.311 1.408 -0.847 0.437 RESID 201 (K): 2.777 -0.384 1.167 1.153 -2.304 -0.110 RESID 202 (K): -0.367 -0.222 -0.187 1.487 -0.665 -0.051 RESID 203 (N): 1.072 0.407 -0.449 -1.524 1.338 0.246 RESID 204 (P): ----- 0.109 0.634 -0.652 -0.110 ----- RESID 205 (S): 0.729 -0.073 0.064 0.647 -1.176 0.319 RESID 206 (N): 0.235 -0.196 -0.080 ----- -0.677 -0.346 RESID 207 (P): ----- 0.172 0.879 -0.696 -0.154 ----- RESID 208 (L): 1.109 -0.379 1.388 2.336 -0.520 0.779 RESID 209 (Y): -7.441 0.396 0.638 ----- -0.800 -1.071 RESID 210 (T): 2.197 0.425 -1.047 -0.768 0.709 0.009 RESID 211 (Q): 2.873 0.072 0.740 -0.310 -0.246 0.150 RESID 212 (L): 2.626 0.307 0.465 0.310 1.525 0.096 RESID 213 (G): -0.860 ----- -1.445 0.264 ----- -0.288 RESID 214 (V): -1.088 0.078 -0.437 -0.432 0.859 -0.064 RESID 215 (L): 1.241 -0.065 -1.514 0.052 -0.234 0.242 RESID 216 (T): -3.130 0.092 2.047 -1.504 1.440 -1.172 RESID 217 (K): 4.313 -0.310 0.179 3.268 -0.119 0.803 RESID 218 (G): 5.261 ----- 0.351 0.146 ----- -0.261 RESID 219 (T): 1.915 -0.184 -1.110 1.666 0.191 0.892 RESID 220 (I): 0.407 0.318 -0.016 -0.007 -0.005 1.122 RESID 221 (I): -1.663 -0.187 -0.808 0.253 -1.831 0.191 RESID 222 (E): 1.843 0.368 1.317 -0.613 -0.510 0.117 RESID 223 (V): -0.194 0.784 0.619 -0.891 -0.367 0.300 RESID 224 (N): -3.700 0.058 0.133 -1.271 -0.289 -0.725 RESID 225 (V): -4.531 0.102 0.310 -2.022 0.692 -0.215 RESID 226 (S): 4.241 -0.538 ----- ----- -0.630 0.446 RESID 227 (D): ----- 0.125 -1.064 -1.495 0.024 0.073 RESID 228 (L): 2.260 -0.052 0.103 -0.456 -0.527 0.200 RESID 229 (G): 2.817 ----- -1.083 0.270 ----- 0.390 RESID 230 (I): -0.610 0.633 0.225 -2.042 1.556 0.029 RESID 231 (V): 5.677 0.335 0.318 0.793 1.237 0.106 RESID 232 (T): 3.460 0.302 0.765 -2.374 1.035 -0.075 RESID 233 (A): 0.541 -0.148 1.752 1.514 -0.639 0.834 RESID 234 (S): -4.336 0.349 0.182 -0.583 0.783 -0.786 RESID 235 (G): 4.139 ----- -1.806 -0.355 ----- 0.002 RESID 236 (K): -0.646 0.344 -0.995 -2.077 0.587 0.201 RESID 237 (I): 9.832 0.002 -0.206 -0.153 1.455 0.194 RESID 238 (A): 3.797 -0.085 2.021 0.059 0.686 1.307 RESID 239 (W): 1.036 -0.020 1.743 0.907 -2.746 1.240 RESID 240 (G): 0.019 ----- ----- 0.144 ----- 0.332 RESID 241 (R): ----- 0.932 ----- ----- ----- ----- RESID 242 (Y): -4.097 0.384 -0.230 -1.404 0.844 -1.406 RESID 243 (A): -0.072 0.402 -1.373 0.081 1.549 0.465 RESID 244 (Q): 2.212 -0.275 0.313 0.764 -0.355 0.300 RESID 245 (I): -0.268 0.004 3.711 3.551 0.447 0.008 RESID 246 (T): -1.534 -0.179 0.786 2.389 0.597 0.374 RESID 247 (N): -1.411 0.459 -3.162 -1.826 0.846 -0.517 RESID 248 (N): -7.497 0.216 -0.041 -0.959 -0.196 0.118 RESID 249 (P): ----- 0.086 -0.236 0.871 0.895 ----- RESID 250 (E): -3.462 0.095 0.440 0.033 0.157 0.447 RESID 251 (N): -1.271 0.165 0.245 -0.372 0.829 -0.026 RESID 252 (D): 1.126 -0.140 0.794 0.331 -0.732 -0.249 RESID 253 (G): -0.531 ----- -1.320 0.263 ----- 0.554 RESID 254 (C): -6.886 -0.313 -1.853 -1.763 -1.224 0.036 RESID 255 (V): -2.190 0.037 -1.514 -0.737 2.149 0.378 RESID 256 (N): -1.204 0.351 0.437 -1.063 -1.904 0.467 RESID 257 (A): 0.083 0.088 -0.944 0.379 1.319 -0.188 RESID 258 (V): -2.400 -0.070 ----- -0.362 -0.977 0.001 RESID 259 (L): 0.937 -0.604 0.748 1.689 1.129 0.718 RESID 260 (L): 0.129 -0.216 0.825 0.494 -1.709 0.044 DATA CS_STAT_INFO N RMS: 3.273 ppm Count: 84 Average Difference: -0.034 +/- 3.293 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 99 Average Difference: -0.117 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.063 ppm Count: 83 Average Difference: -0.091 +/- 1.066 ppm DATA CS_STAT_INFO CA RMS: 1.173 ppm Count: 88 Average Difference: 0.041 +/- 1.179 ppm DATA CS_STAT_INFO CB RMS: 1.105 ppm Count: 84 Average Difference: -0.265 +/- 1.079 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 85 Average Difference: -0.164 +/- 0.493 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 169 (E): N 123.017 123.017 122.503 0.514 RESID 169 (E): HA 4.218 4.218 4.273 -0.055 RESID 169 (E): C 175.857 175.857 177.560 -1.703 RESID 169 (E): CA 56.438 56.438 59.352 -2.914 RESID 169 (E): CB 30.555 30.555 29.659 0.896 RESID 169 (E): H 8.234 8.234 8.569 -0.335 RESID 170 (R): N 121.590 121.590 114.953 6.637 RESID 170 (R): HA 4.221 4.221 4.008 0.213 RESID 170 (R): C 175.632 175.632 175.884 -0.252 RESID 170 (R): CA 56.653 56.653 57.704 -1.051 RESID 170 (R): CB 30.939 30.939 29.636 1.304 RESID 170 (R): H 8.360 8.360 8.106 0.254 RESID 171 (F): N 121.537 121.537 116.189 5.348 RESID 171 (F): HA 4.692 4.692 4.666 0.026 RESID 171 (F): C 175.340 175.340 175.445 -0.105 RESID 171 (F): CA 57.515 57.515 58.905 -1.390 RESID 171 (F): CB 39.733 39.733 41.455 -1.722 RESID 171 (F): H 8.364 8.364 7.331 1.033 RESID 172 (I): N 123.567 123.567 119.896 3.671 RESID 172 (I): HA 4.175 4.175 4.377 -0.202 RESID 172 (I): C 175.368 175.368 174.533 0.835 RESID 172 (I): CA 60.437 60.437 60.724 -0.287 RESID 172 (I): CB 39.111 39.111 39.883 -0.771 RESID 172 (I): H 8.357 8.357 8.533 -0.176 RESID 173 (R): N 126.630 126.630 123.516 3.114 RESID 173 (R): HA 4.540 4.540 4.096 0.444 RESID 173 (R): C 174.024 174.024 174.411 -0.387 RESID 173 (R): CA 54.026 54.026 55.692 -1.666 RESID 173 (R): CB 30.177 30.177 28.509 1.668 RESID 173 (R): H 8.497 8.497 8.898 -0.401 RESID 174 (P): HA 4.432 4.432 4.192 0.240 RESID 174 (P): C 177.033 177.033 177.516 -0.483 RESID 174 (P): CA 62.986 62.986 65.213 -2.227 RESID 174 (P): CB 32.146 32.146 32.172 -0.026 RESID 175 (M): N 121.354 121.354 117.878 3.476 RESID 175 (M): HA 4.433 4.433 4.639 -0.206 RESID 175 (M): C 176.909 176.909 174.958 1.951 RESID 175 (M): CA 55.790 55.790 55.458 0.333 RESID 175 (M): CB 32.922 32.922 33.202 -0.280 RESID 175 (M): H 8.624 8.624 7.781 0.843 RESID 176 (G): N 109.774 109.774 108.423 1.351 RESID 176 (G): C 173.994 173.994 172.672 1.322 RESID 176 (G): CA 45.245 45.245 44.462 0.783 RESID 176 (G): H 8.521 8.521 7.955 0.566 RESID 177 (L): N 120.972 120.972 120.432 0.540 RESID 177 (L): HA 4.299 4.299 4.882 -0.583 RESID 177 (L): C 178.027 178.027 177.242 0.785 RESID 177 (L): CA 55.010 55.010 53.221 1.789 RESID 177 (L): CB 42.716 42.716 44.658 -1.942 RESID 177 (L): H 8.188 8.188 8.131 0.057 RESID 178 (R): N 121.829 121.829 120.900 0.929 RESID 178 (R): HA 3.932 3.932 4.211 -0.279 RESID 178 (R): C 175.675 175.675 175.527 0.148 RESID 178 (R): CA 57.426 57.426 57.570 -0.144 RESID 178 (R): CB 30.615 30.615 30.479 0.136 RESID 178 (R): H 8.676 8.676 8.645 0.031 RESID 179 (Y): N 115.195 115.195 118.454 -3.259 RESID 179 (Y): HA 4.660 4.660 4.558 0.102 RESID 179 (Y): C 174.647 174.647 174.283 0.364 RESID 179 (Y): CA 56.794 56.794 57.319 -0.525 RESID 179 (Y): CB 40.680 40.680 40.732 -0.052 RESID 179 (Y): H 7.149 7.149 7.679 -0.530 RESID 180 (K): N 118.411 118.411 127.222 -8.811 RESID 180 (K): HA 4.467 4.467 4.228 0.239 RESID 180 (K): C 177.159 177.159 175.174 1.985 RESID 180 (K): CA 56.282 56.282 56.200 0.082 RESID 180 (K): CB 33.887 33.887 31.595 2.292 RESID 180 (K): H 8.749 8.749 8.119 0.630 RESID 181 (K): N 117.926 117.926 123.133 -5.207 RESID 181 (K): HA 5.144 5.144 4.809 0.335 RESID 181 (K): C 173.760 173.760 174.042 -0.282 RESID 181 (K): CA 54.499 54.499 56.216 -1.717 RESID 181 (K): CB 37.030 37.030 36.344 0.686 RESID 181 (K): H 7.934 7.934 8.066 -0.132 RESID 182 (A): N 121.012 121.012 127.588 -6.576 RESID 182 (A): HA 4.880 4.880 4.892 -0.012 RESID 182 (A): C 175.287 175.287 175.339 -0.052 RESID 182 (A): CA 49.657 49.657 50.101 -0.444 RESID 182 (A): CB 22.712 22.712 22.781 -0.069 RESID 182 (A): H 9.108 9.108 8.977 0.131 RESID 183 (N): N 120.384 120.384 118.899 1.485 RESID 183 (N): HA 4.865 4.865 5.026 -0.161 RESID 183 (N): C 174.306 174.306 174.243 0.063 RESID 183 (N): CA 52.808 52.808 53.461 -0.652 RESID 183 (N): CB 37.769 37.769 38.774 -1.005 RESID 183 (N): H 9.303 9.303 8.305 0.998 RESID 184 (V): N 130.615 130.615 128.136 2.479 RESID 184 (V): HA 4.780 4.780 4.765 0.015 RESID 184 (V): C 174.479 174.479 175.880 -1.401 RESID 184 (V): CA 61.981 61.981 61.763 0.218 RESID 184 (V): CB 32.983 32.983 32.390 0.593 RESID 184 (V): H 9.681 9.681 8.839 0.842 RESID 185 (T): N 125.106 125.106 124.910 0.196 RESID 185 (T): HA 5.321 5.321 4.834 0.487 RESID 185 (T): C 173.324 173.324 173.572 -0.248 RESID 185 (T): CA 61.313 61.313 61.722 -0.409 RESID 185 (T): CB 71.082 71.082 69.343 1.739 RESID 185 (T): H 9.208 9.208 9.002 0.206 RESID 186 (H): N 130.325 130.325 127.145 3.180 RESID 186 (H): HA 4.313 4.313 4.994 -0.681 RESID 186 (H): C 175.745 175.745 174.127 1.618 RESID 186 (H): CA 54.197 54.197 54.499 -0.302 RESID 186 (H): CB 31.902 31.902 30.637 1.265 RESID 186 (H): H 9.248 9.248 9.209 0.039 RESID 187 (P): HA 4.487 4.487 4.183 0.304 RESID 187 (P): C 177.240 177.240 177.673 -0.433 RESID 187 (P): CA 64.271 64.271 65.851 -1.580 RESID 187 (P): CB 31.891 31.891 31.638 0.253 RESID 188 (T): N 114.479 114.479 109.075 5.404 RESID 188 (T): HA 4.510 4.510 4.156 0.354 RESID 188 (T): CA 63.550 63.550 64.656 -1.106 RESID 188 (T): CB 68.812 68.812 68.795 0.017 RESID 188 (T): H 8.812 8.812 8.302 0.510 RESID 189 (L): N 121.471 121.471 119.054 2.417 RESID 189 (L): HA 4.176 4.176 4.392 -0.216 RESID 189 (L): CA 55.220 55.220 54.966 0.254 RESID 189 (L): CB 42.949 42.949 43.076 -0.127 RESID 189 (L): H 8.000 8.000 7.528 0.472 RESID 190 (N): N 114.729 114.729 115.171 -0.442 RESID 190 (N): HA 4.322 4.322 4.401 -0.079 RESID 190 (N): CA 54.349 54.349 54.722 -0.373 RESID 190 (N): CB 36.868 36.868 36.850 0.018 RESID 190 (N): H 8.439 8.439 8.388 0.051 RESID 191 (V): N 112.177 112.177 117.527 -5.350 RESID 191 (V): HA 4.657 4.657 4.431 0.226 RESID 191 (V): CA 59.835 59.835 59.498 0.337 RESID 191 (V): CB 35.804 35.804 35.557 0.247 RESID 191 (V): H 6.876 6.876 7.418 -0.542 RESID 192 (T): N 121.905 121.905 122.242 -0.337 RESID 192 (T): HA 5.592 5.592 5.037 0.555 RESID 192 (T): CA 61.990 61.990 60.654 1.337 RESID 192 (T): CB 70.701 70.701 69.224 1.477 RESID 192 (T): H 8.846 8.846 8.520 0.326 RESID 193 (V): N 123.840 123.840 128.760 -4.920 RESID 193 (V): HA 4.589 4.589 4.392 0.197 RESID 193 (V): C 174.017 174.017 174.346 -0.329 RESID 193 (V): CA 59.411 59.411 60.988 -1.577 RESID 193 (V): CB 35.872 35.872 34.955 0.917 RESID 193 (V): H 9.208 9.208 9.261 -0.053 RESID 194 (Q): N 124.177 124.177 128.003 -3.826 RESID 194 (Q): HA 5.346 5.346 4.717 0.629 RESID 194 (Q): C 175.635 175.635 174.798 0.837 RESID 194 (Q): CA 55.482 55.482 56.050 -0.568 RESID 194 (Q): CB 29.928 29.928 29.265 0.663 RESID 194 (Q): H 8.734 8.734 8.698 0.036 RESID 195 (L): N 125.422 125.422 126.917 -1.495 RESID 195 (L): HA 5.256 5.256 5.012 0.244 RESID 195 (L): C 174.002 174.002 174.249 -0.247 RESID 195 (L): CA 51.352 51.352 51.165 0.187 RESID 195 (L): CB 45.187 45.187 44.599 0.588 RESID 195 (L): H 9.093 9.093 8.997 0.096 RESID 196 (P): HA 4.778 4.778 4.765 0.013 RESID 196 (P): C 176.333 176.333 176.271 0.062 RESID 196 (P): CA 62.654 62.654 62.245 0.409 RESID 196 (P): CB 33.095 33.095 32.206 0.889 RESID 197 (I): N 122.038 122.038 120.964 1.074 RESID 197 (I): HA 4.103 4.103 4.073 0.030 RESID 197 (I): C 176.160 176.160 176.499 -0.339 RESID 197 (I): CA 62.084 62.084 58.901 3.183 RESID 197 (I): CB 39.113 39.113 36.369 2.744 RESID 197 (I): H 8.048 8.048 8.289 -0.241 RESID 198 (L): N 127.609 127.609 129.828 -2.219 RESID 198 (L): HA 4.469 4.469 4.192 0.277 RESID 198 (L): C 177.255 177.255 177.157 0.098 RESID 198 (L): CA 56.144 56.144 56.812 -0.667 RESID 198 (L): CB 43.788 43.788 42.485 1.303 RESID 198 (L): H 9.379 9.379 8.774 0.605 RESID 199 (S): N 110.208 110.208 109.912 0.296 RESID 199 (S): HA 4.608 4.608 4.586 0.022 RESID 199 (S): C 172.068 172.068 171.861 0.207 RESID 199 (S): CA 58.459 58.459 57.581 0.878 RESID 199 (S): CB 64.522 64.522 65.385 -0.863 RESID 199 (S): H 7.790 7.790 7.520 0.270 RESID 200 (V): N 119.417 119.417 119.629 -0.212 RESID 200 (V): HA 4.461 4.461 4.763 -0.302 RESID 200 (V): C 175.181 175.181 174.582 0.599 RESID 200 (V): CA 61.961 61.961 60.251 1.710 RESID 200 (V): CB 34.174 34.174 34.191 -0.017 RESID 200 (V): H 8.801 8.801 8.360 0.441 RESID 201 (K): N 128.363 128.363 124.105 4.258 RESID 201 (K): HA 4.285 4.285 4.622 -0.337 RESID 201 (K): C 176.327 176.327 175.937 0.390 RESID 201 (K): CA 56.231 56.231 54.236 1.995 RESID 201 (K): CB 33.008 33.008 36.181 -3.173 RESID 201 (K): H 8.792 8.792 8.893 -0.101 RESID 202 (K): N 124.034 124.034 122.611 1.423 RESID 202 (K): HA 4.277 4.277 4.089 0.188 RESID 202 (K): C 175.309 175.309 175.915 -0.606 RESID 202 (K): CA 56.737 56.737 56.601 0.136 RESID 202 (K): CB 34.051 34.051 32.672 1.379 RESID 202 (K): H 8.459 8.459 8.403 0.056 RESID 203 (N): N 124.113 124.113 119.150 4.963 RESID 203 (N): HA 5.122 5.122 4.684 0.438 RESID 203 (N): C 174.325 174.325 175.537 -1.212 RESID 203 (N): CA 50.724 50.724 51.259 -0.535 RESID 203 (N): CB 39.436 39.436 38.395 1.041 RESID 203 (N): H 8.807 8.807 8.466 0.341 RESID 204 (P): HA 4.338 4.338 4.228 0.110 RESID 204 (P): C 177.070 177.070 176.268 0.802 RESID 204 (P): CA 64.056 64.056 63.843 0.213 RESID 204 (P): CB 32.210 32.210 31.441 0.769 RESID 205 (S): N 113.405 113.405 111.087 2.318 RESID 205 (S): HA 4.409 4.409 4.169 0.240 RESID 205 (S): C 173.886 173.886 173.761 0.125 RESID 205 (S): CA 59.106 59.106 59.070 0.036 RESID 205 (S): CB 63.490 63.490 61.057 2.433 RESID 205 (S): H 8.208 8.208 8.262 -0.054 RESID 206 (N): N 119.676 119.676 117.319 2.357 RESID 206 (N): HA 4.991 4.991 4.487 0.504 RESID 206 (N): C 173.507 173.507 174.768 -1.261 RESID 206 (N): CB 39.013 39.013 37.135 1.878 RESID 206 (N): H 7.858 7.858 8.463 -0.605 RESID 207 (P): HA 4.468 4.468 4.164 0.304 RESID 207 (P): C 177.593 177.593 175.967 1.626 RESID 207 (P): CA 64.074 64.074 63.804 0.270 RESID 207 (P): CB 32.192 32.192 31.707 0.485 RESID 208 (L): N 119.718 119.718 118.356 1.362 RESID 208 (L): HA 4.249 4.249 4.317 -0.068 RESID 208 (L): C 177.857 177.857 175.623 2.234 RESID 208 (L): CA 56.117 56.117 54.227 1.891 RESID 208 (L): CB 41.737 41.737 43.022 -1.285 RESID 208 (L): H 8.262 8.262 7.121 1.141 RESID 209 (Y): N 118.906 118.906 119.645 -0.739 RESID 209 (Y): HA 4.579 4.579 4.633 -0.054 RESID 209 (Y): C 176.746 176.746 176.766 -0.020 RESID 209 (Y): CB 37.843 37.843 39.572 -1.729 RESID 209 (Y): H 7.898 7.898 8.525 -0.627 RESID 210 (T): N 115.113 115.113 114.263 0.850 RESID 210 (T): HA 4.513 4.513 4.462 0.051 RESID 210 (T): C 175.002 175.002 175.337 -0.335 RESID 210 (T): CA 63.531 63.531 61.063 2.467 RESID 210 (T): CB 69.387 69.387 70.387 -1.000 RESID 210 (T): H 7.913 7.913 7.785 0.128 RESID 211 (Q): N 121.898 121.898 119.608 2.290 RESID 211 (Q): HA 4.259 4.259 4.452 -0.193 RESID 211 (Q): C 176.295 176.295 176.663 -0.368 RESID 211 (Q): CA 56.469 56.469 56.218 0.251 RESID 211 (Q): CB 29.197 29.197 28.460 0.737 RESID 211 (Q): H 8.260 8.260 8.793 -0.533 RESID 212 (L): N 120.746 120.746 119.717 1.029 RESID 212 (L): HA 4.304 4.304 4.049 0.255 RESID 212 (L): C 177.850 177.850 177.347 0.503 RESID 212 (L): CA 55.182 55.182 55.440 -0.258 RESID 212 (L): CB 42.721 42.721 42.069 0.652 RESID 212 (L): H 8.188 8.188 7.364 0.824 RESID 213 (G): N 109.048 109.048 106.734 2.314 RESID 213 (G): C 173.603 173.603 173.353 0.250 RESID 213 (G): CA 45.704 45.704 44.612 1.092 RESID 213 (G): H 8.403 8.403 8.268 0.135 RESID 214 (V): N 118.773 118.773 117.942 0.831 RESID 214 (V): HA 4.072 4.072 4.307 -0.235 RESID 214 (V): C 175.476 175.476 174.836 0.640 RESID 214 (V): CA 62.328 62.328 59.889 2.439 RESID 214 (V): CB 32.775 32.775 34.239 -1.464 RESID 214 (V): H 7.664 7.664 7.546 0.118 RESID 215 (L): N 125.164 125.164 124.450 0.714 RESID 215 (L): HA 4.501 4.501 4.639 -0.138 RESID 215 (L): C 175.367 175.367 176.337 -0.970 RESID 215 (L): CA 54.124 54.124 55.015 -0.891 RESID 215 (L): CB 41.988 41.988 41.739 0.249 RESID 215 (L): H 8.596 8.596 8.488 0.108 RESID 216 (T): N 111.230 111.230 115.552 -4.322 RESID 216 (T): HA 4.747 4.747 4.746 0.001 RESID 216 (T): C 174.661 174.661 173.571 1.090 RESID 216 (T): CA 59.046 59.046 59.464 -0.418 RESID 216 (T): CB 72.100 72.100 71.707 0.393 RESID 216 (T): H 7.301 7.301 8.103 -0.802 RESID 217 (K): N 125.488 125.488 121.497 3.991 RESID 217 (K): HA 3.919 3.919 4.280 -0.361 RESID 217 (K): C 177.698 177.698 177.303 0.395 RESID 217 (K): CA 59.931 59.931 57.010 2.921 RESID 217 (K): CB 32.341 32.341 32.684 -0.343 RESID 217 (K): H 9.199 9.199 8.555 0.644 RESID 218 (G): N 115.540 115.540 110.751 4.789 RESID 218 (G): C 174.609 174.609 174.320 0.289 RESID 218 (G): CA 44.893 44.893 44.798 0.095 RESID 218 (G): H 8.911 8.911 9.220 -0.309 RESID 219 (T): N 119.730 119.730 118.573 1.157 RESID 219 (T): HA 4.214 4.214 4.386 -0.172 RESID 219 (T): C 172.870 172.870 173.525 -0.655 RESID 219 (T): CA 65.228 65.228 64.220 1.008 RESID 219 (T): CB 69.773 69.773 69.578 0.195 RESID 219 (T): H 8.284 8.284 7.286 0.998 RESID 220 (I): N 127.765 127.765 126.107 1.658 RESID 220 (I): HA 5.078 5.078 4.968 0.110 RESID 220 (I): C 175.269 175.269 175.053 0.216 RESID 220 (I): CA 59.781 59.781 59.190 0.591 RESID 220 (I): CB 37.135 37.135 38.126 -0.991 RESID 220 (I): H 9.105 9.105 7.894 1.211 RESID 221 (I): N 119.664 119.664 121.628 -1.964 RESID 221 (I): HA 5.130 5.130 5.092 0.038 RESID 221 (I): C 173.366 173.366 174.654 -1.288 RESID 221 (I): CA 58.756 58.756 58.623 0.133 RESID 221 (I): CB 41.040 41.040 42.234 -1.194 RESID 221 (I): H 9.396 9.396 8.997 0.399 RESID 222 (E): N 124.036 124.036 122.076 1.960 RESID 222 (E): HA 5.224 5.224 5.216 0.008 RESID 222 (E): C 176.422 176.422 175.666 0.756 RESID 222 (E): CA 53.934 53.934 55.210 -1.276 RESID 222 (E): CB 31.947 31.947 31.701 0.246 RESID 222 (E): H 8.925 8.925 8.863 0.062 RESID 223 (V): N 120.364 120.364 118.857 1.507 RESID 223 (V): HA 5.241 5.241 4.686 0.555 RESID 223 (V): C 174.299 174.299 173.992 0.307 RESID 223 (V): CA 58.105 58.105 58.822 -0.717 RESID 223 (V): CB 34.749 34.749 35.389 -0.640 RESID 223 (V): H 9.263 9.263 9.090 0.173 RESID 224 (N): N 117.075 117.075 120.162 -3.087 RESID 224 (N): HA 4.823 4.823 4.902 -0.079 RESID 224 (N): C 175.775 175.775 175.329 0.446 RESID 224 (N): CA 51.676 51.676 52.492 -0.816 RESID 224 (N): CB 38.253 38.253 38.812 -0.559 RESID 224 (N): H 8.145 8.145 8.947 -0.802 RESID 225 (V): N 118.114 118.114 129.315 -11.201 RESID 225 (V): HA 4.208 4.208 4.233 -0.025 RESID 225 (V): C 176.503 176.503 174.813 1.690 RESID 225 (V): CA 61.270 61.270 62.308 -1.038 RESID 225 (V): CB 31.535 31.535 30.656 0.879 RESID 225 (V): H 8.061 8.061 8.195 -0.134 RESID 226 (S): N 117.767 117.767 121.446 -3.679 RESID 226 (S): HA 4.106 4.106 4.589 -0.483 RESID 226 (S): CB 63.326 63.326 65.293 -1.967 RESID 226 (S): H 8.288 8.288 8.037 0.251 RESID 227 (D): HA 4.592 4.592 4.826 -0.234 RESID 227 (D): C 176.461 176.461 177.133 -0.672 RESID 227 (D): CA 54.798 54.798 54.965 -0.167 RESID 227 (D): CB 40.675 40.675 42.676 -2.001 RESID 227 (D): H 8.328 8.328 8.445 -0.117 RESID 228 (L): N 120.955 120.955 115.735 5.220 RESID 228 (L): HA 4.067 4.067 3.906 0.161 RESID 228 (L): C 178.213 178.213 176.158 2.055 RESID 228 (L): CA 55.586 55.586 55.096 0.490 RESID 228 (L): CB 41.627 41.627 40.316 1.310 RESID 228 (L): H 7.899 7.899 8.520 -0.621 RESID 229 (G): N 107.780 107.780 103.157 4.623 RESID 229 (G): C 173.938 173.938 173.895 0.043 RESID 229 (G): CA 45.781 45.781 45.079 0.702 RESID 229 (G): H 8.260 8.260 8.202 0.058 RESID 230 (I): N 119.892 119.892 114.978 4.914 RESID 230 (I): HA 4.195 4.195 4.711 -0.516 RESID 230 (I): C 176.126 176.126 173.694 2.432 RESID 230 (I): CA 61.273 61.273 58.945 2.328 RESID 230 (I): CB 39.055 39.055 40.784 -1.729 RESID 230 (I): H 8.002 8.002 7.538 0.464 RESID 231 (V): N 124.417 124.417 120.611 3.806 RESID 231 (V): HA 4.128 4.128 4.437 -0.309 RESID 231 (V): C 176.584 176.584 176.092 0.492 RESID 231 (V): CA 63.079 63.079 61.708 1.371 RESID 231 (V): CB 32.462 32.462 33.239 -0.777 RESID 231 (V): H 8.356 8.356 8.367 -0.011 RESID 232 (T): N 117.583 117.583 123.218 -5.635 RESID 232 (T): HA 4.448 4.448 4.327 0.121 RESID 232 (T): C 175.049 175.049 174.486 0.563 RESID 232 (T): CA 61.668 61.668 61.857 -0.189 RESID 232 (T): CB 70.458 70.458 69.376 1.083 RESID 232 (T): H 8.227 8.227 8.837 -0.610 RESID 233 (A): N 124.447 124.447 124.286 0.161 RESID 233 (A): HA 4.307 4.307 4.499 -0.192 RESID 233 (A): C 178.159 178.159 175.968 2.191 RESID 233 (A): CA 53.632 53.632 52.231 1.401 RESID 233 (A): CB 18.917 18.917 18.837 0.080 RESID 233 (A): H 8.526 8.526 8.141 0.385 RESID 234 (S): N 112.507 112.507 115.119 -2.612 RESID 234 (S): HA 4.428 4.428 4.172 0.256 RESID 234 (S): C 175.019 175.019 175.468 -0.449 RESID 234 (S): CA 58.865 58.865 58.908 -0.043 RESID 234 (S): CB 63.512 63.512 62.390 1.122 RESID 234 (S): H 8.218 8.218 8.554 -0.336 RESID 235 (G): N 110.835 110.835 107.254 3.581 RESID 235 (G): C 173.963 173.963 175.409 -1.446 RESID 235 (G): CA 45.331 45.331 45.443 -0.112 RESID 235 (G): H 8.220 8.220 8.744 -0.524 RESID 236 (K): N 120.718 120.718 120.653 0.065 RESID 236 (K): HA 4.459 4.459 4.025 0.434 RESID 236 (K): C 176.376 176.376 176.942 -0.566 RESID 236 (K): CA 56.306 56.306 58.274 -1.968 RESID 236 (K): CB 33.055 33.055 32.806 0.249 RESID 236 (K): H 8.236 8.236 8.157 0.079 RESID 237 (I): N 121.996 121.996 112.607 9.389 RESID 237 (I): HA 4.260 4.260 4.570 -0.310 RESID 237 (I): C 175.363 175.363 175.136 0.227 RESID 237 (I): CA 60.337 60.337 59.123 1.214 RESID 237 (I): CB 38.979 38.979 37.254 1.725 RESID 237 (I): H 8.219 8.219 7.685 0.534 RESID 238 (A): N 128.866 128.866 123.842 5.024 RESID 238 (A): HA 4.551 4.551 4.738 -0.187 RESID 238 (A): C 178.539 178.539 176.450 2.089 RESID 238 (A): CA 52.152 52.152 51.565 0.587 RESID 238 (A): CB 19.485 19.485 18.707 0.778 RESID 238 (A): H 8.666 8.666 7.258 1.408 RESID 239 (W): N 125.192 125.192 125.191 0.001 RESID 239 (W): HA 4.553 4.553 4.760 -0.207 RESID 239 (W): C 176.067 176.067 175.727 0.340 RESID 239 (W): CA 58.255 58.255 55.754 2.501 RESID 239 (W): CB 29.110 29.110 33.005 -3.894 RESID 239 (W): H 8.919 8.919 8.781 0.138 RESID 240 (G): N 110.297 110.297 109.730 0.567 RESID 240 (G): CA 44.765 44.765 45.154 -0.389 RESID 240 (G): H 7.861 7.861 8.764 -0.903 RESID 241 (R): HA 5.449 5.449 4.857 0.592 RESID 242 (Y): N 115.177 115.177 118.437 -3.260 RESID 242 (Y): HA 5.856 5.856 5.691 0.165 RESID 242 (Y): C 175.079 175.079 174.171 0.908 RESID 242 (Y): CA 56.324 56.324 55.410 0.914 RESID 242 (Y): CB 41.276 41.276 40.541 0.735 RESID 242 (Y): H 7.157 7.157 8.303 -1.146 RESID 243 (A): N 123.753 123.753 123.311 0.442 RESID 243 (A): HA 5.180 5.180 4.793 0.387 RESID 243 (A): C 173.394 173.394 175.289 -1.895 RESID 243 (A): CA 50.169 50.169 49.785 0.384 RESID 243 (A): CB 24.353 24.353 22.499 1.854 RESID 243 (A): H 9.561 9.561 8.972 0.589 RESID 244 (Q): N 121.500 121.500 121.500 0.000 RESID 244 (Q): HA 5.176 5.176 4.963 0.213 RESID 244 (Q): C 175.512 175.512 175.319 0.193 RESID 244 (Q): CA 53.952 53.952 54.032 -0.080 RESID 244 (Q): CB 32.242 32.242 30.928 1.314 RESID 244 (Q): H 9.210 9.210 8.801 0.409 RESID 245 (I): N 127.583 127.583 128.953 -1.370 RESID 245 (I): HA 4.438 4.438 4.316 0.122 RESID 245 (I): C 178.905 178.905 175.445 3.460 RESID 245 (I): CA 64.004 64.004 60.307 3.697 RESID 245 (I): CB 37.597 37.597 36.729 0.868 RESID 245 (I): H 9.191 9.191 9.261 -0.070 RESID 246 (T): N 120.784 120.784 120.433 0.351 RESID 246 (T): HA 4.449 4.449 4.676 -0.227 RESID 246 (T): C 173.716 173.716 173.446 0.270 RESID 246 (T): CA 61.873 61.873 59.842 2.031 RESID 246 (T): CB 70.087 70.087 68.909 1.178 RESID 246 (T): H 9.423 9.423 8.878 0.545 RESID 247 (N): N 125.130 125.130 124.886 0.244 RESID 247 (N): HA 5.081 5.081 4.684 0.397 RESID 247 (N): C 170.873 170.873 174.061 -3.188 RESID 247 (N): CA 51.058 51.058 52.373 -1.315 RESID 247 (N): CB 39.295 39.295 39.266 0.029 RESID 247 (N): H 8.137 8.137 8.504 -0.367 RESID 248 (N): N 113.422 113.422 120.192 -6.770 RESID 248 (N): HA 5.454 5.454 5.127 0.327 RESID 248 (N): C 173.800 173.800 174.224 -0.424 RESID 248 (N): CA 50.069 50.069 50.400 -0.331 RESID 248 (N): CB 39.193 39.193 40.176 -0.983 RESID 248 (N): H 8.056 8.056 7.872 0.184 RESID 249 (P): HA 4.409 4.409 4.486 -0.077 RESID 249 (P): C 177.834 177.834 178.311 -0.477 RESID 249 (P): CA 65.750 65.750 64.529 1.221 RESID 249 (P): CB 32.889 32.889 32.098 0.791 RESID 250 (E): N 115.320 115.320 119.512 -4.192 RESID 250 (E): HA 4.202 4.202 4.112 0.090 RESID 250 (E): C 177.711 177.711 177.845 -0.134 RESID 250 (E): CA 58.733 58.733 58.693 0.040 RESID 250 (E): CB 29.012 29.012 29.073 -0.061 RESID 250 (E): H 9.024 9.024 8.226 0.798 RESID 251 (N): N 115.277 115.277 117.149 -1.872 RESID 251 (N): HA 4.824 4.824 4.715 0.109 RESID 251 (N): C 176.589 176.589 176.888 -0.299 RESID 251 (N): CA 54.412 54.412 54.023 0.389 RESID 251 (N): CB 40.176 40.176 39.586 0.590 RESID 251 (N): H 7.607 7.607 8.407 -0.800 RESID 252 (D): N 117.480 117.480 118.826 -1.346 RESID 252 (D): HA 4.624 4.624 4.624 0.000 RESID 252 (D): C 177.836 177.836 177.522 0.314 RESID 252 (D): CA 55.792 55.792 54.728 1.063 RESID 252 (D): CB 42.149 42.149 41.772 0.377 RESID 252 (D): H 8.071 8.071 8.032 0.039 RESID 253 (G): N 108.124 108.124 106.352 1.772 RESID 253 (G): C 172.696 172.696 174.499 -1.803 RESID 253 (G): CA 46.109 46.109 45.349 0.760 RESID 253 (G): H 8.532 8.532 8.054 0.478 RESID 254 (C): N 110.686 110.686 118.322 -7.636 RESID 254 (C): HA 4.377 4.377 4.754 -0.377 RESID 254 (C): C 171.564 171.564 173.590 -2.026 RESID 254 (C): CA 54.893 54.893 56.423 -1.530 RESID 254 (C): CB 29.976 29.976 31.000 -1.024 RESID 254 (C): H 7.396 7.396 7.514 -0.118 RESID 255 (V): N 120.342 120.342 122.651 -2.309 RESID 255 (V): HA 4.073 4.073 4.075 -0.002 RESID 255 (V): C 173.260 173.260 174.730 -1.470 RESID 255 (V): CA 62.205 62.205 62.456 -0.251 RESID 255 (V): CB 33.342 33.342 31.285 2.058 RESID 255 (V): H 9.075 9.075 8.634 0.441 RESID 256 (N): N 125.659 125.659 126.285 -0.626 RESID 256 (N): HA 5.524 5.524 5.232 0.292 RESID 256 (N): C 174.084 174.084 173.533 0.551 RESID 256 (N): CA 50.789 50.789 52.218 -1.429 RESID 256 (N): CB 39.608 39.608 42.384 -2.776 RESID 256 (N): H 8.588 8.588 8.007 0.581 RESID 257 (A): N 123.453 123.453 123.135 0.318 RESID 257 (A): HA 5.336 5.336 5.291 0.045 RESID 257 (A): C 173.777 173.777 174.685 -0.908 RESID 257 (A): CA 50.698 50.698 50.278 0.420 RESID 257 (A): CB 24.179 24.179 23.194 0.985 RESID 257 (A): H 8.966 8.966 9.157 -0.191 RESID 258 (V): N 120.758 120.758 121.210 -0.452 RESID 258 (V): HA 5.036 5.036 4.857 0.179 RESID 258 (V): CA 58.376 58.376 59.606 -1.230 RESID 258 (V): CB 34.600 34.600 36.713 -2.113 RESID 258 (V): H 8.959 8.959 8.752 0.207 RESID 259 (L): N 130.103 130.103 129.286 0.817 RESID 259 (L): HA 3.949 3.949 4.531 -0.582 RESID 259 (L): C 176.255 176.255 175.484 0.771 RESID 259 (L): CA 55.787 55.787 53.776 2.011 RESID 259 (L): CB 44.138 44.138 43.125 1.013 RESID 259 (L): H 8.540 8.540 7.870 0.670 RESID 260 (L): N 125.895 125.895 124.604 1.291 RESID 260 (L): HA 4.384 4.384 4.764 -0.381 RESID 260 (L): C 176.602 176.602 175.365 1.237 RESID 260 (L): CA 55.241 55.241 54.152 1.089 RESID 260 (L): CB 40.474 40.474 43.525 -3.051 RESID 260 (L): H 8.361 8.361 8.259 0.102 N HA C CA CB H RESID 170 (R): 6.637 0.213 -0.252 -1.051 1.304 0.254 RESID 171 (F): 5.348 0.026 -0.105 -1.390 -1.722 1.033 RESID 172 (I): 3.671 -0.202 0.835 -0.287 -0.771 -0.176 RESID 173 (R): 3.114 0.444 -0.387 -1.666 1.668 -0.401 RESID 174 (P): ----- 0.240 -0.483 -2.227 -0.026 ----- RESID 175 (M): 3.476 -0.206 1.951 0.333 -0.280 0.843 RESID 176 (G): 1.351 ----- 1.322 0.783 ----- 0.566 RESID 177 (L): 0.540 -0.583 0.785 1.789 -1.942 0.057 RESID 178 (R): 0.929 -0.279 0.148 -0.144 0.136 0.031 RESID 179 (Y): -3.259 0.102 0.364 -0.525 -0.052 -0.530 RESID 180 (K): -8.811 0.239 1.985 0.082 2.292 0.630 RESID 181 (K): -5.207 0.335 -0.282 -1.717 0.686 -0.132 RESID 182 (A): -6.576 -0.012 -0.052 -0.444 -0.069 0.131 RESID 183 (N): 1.485 -0.161 0.063 -0.652 -1.005 0.998 RESID 184 (V): 2.479 0.015 -1.401 0.218 0.593 0.842 RESID 185 (T): 0.196 0.487 -0.248 -0.409 1.739 0.206 RESID 186 (H): 3.180 -0.681 1.618 -0.302 1.265 0.039 RESID 187 (P): ----- 0.304 -0.433 -1.580 0.253 ----- RESID 188 (T): 5.404 0.354 ----- -1.106 0.017 0.510 RESID 189 (L): 2.417 -0.216 ----- 0.254 -0.127 0.472 RESID 190 (N): -0.442 -0.079 ----- -0.373 0.018 0.051 RESID 191 (V): -5.350 0.226 ----- 0.337 0.247 -0.542 RESID 192 (T): -0.337 0.555 ----- 1.337 1.477 0.326 RESID 193 (V): -4.920 0.197 -0.329 -1.577 0.917 -0.053 RESID 194 (Q): -3.826 0.629 0.837 -0.568 0.663 0.036 RESID 195 (L): -1.495 0.244 -0.247 0.187 0.588 0.096 RESID 196 (P): ----- 0.013 0.062 0.409 0.889 ----- RESID 197 (I): 1.074 0.030 -0.339 3.183 2.744 -0.241 RESID 198 (L): -2.219 0.277 0.098 -0.667 1.303 0.605 RESID 199 (S): 0.296 0.022 0.207 0.878 -0.863 0.270 RESID 200 (V): -0.212 -0.302 0.599 1.710 -0.017 0.441 RESID 201 (K): 4.258 -0.337 0.390 1.995 -3.173 -0.101 RESID 202 (K): 1.423 0.188 -0.606 0.136 1.379 0.056 RESID 203 (N): 4.963 0.438 -1.212 -0.535 1.041 0.341 RESID 204 (P): ----- 0.110 0.802 0.213 0.769 ----- RESID 205 (S): 2.318 0.240 0.125 0.036 2.433 -0.054 RESID 206 (N): 2.357 0.504 -1.261 ----- 1.878 -0.605 RESID 207 (P): ----- 0.304 1.626 0.270 0.485 ----- RESID 208 (L): 1.362 -0.068 2.234 1.891 -1.285 1.141 RESID 209 (Y): -0.739 -0.054 -0.020 ----- -1.729 -0.627 RESID 210 (T): 0.850 0.051 -0.335 2.467 -1.000 0.128 RESID 211 (Q): 2.290 -0.193 -0.368 0.251 0.737 -0.533 RESID 212 (L): 1.029 0.255 0.503 -0.258 0.652 0.824 RESID 213 (G): 2.314 ----- 0.250 1.092 ----- 0.135 RESID 214 (V): 0.831 -0.235 0.640 2.439 -1.464 0.118 RESID 215 (L): 0.714 -0.138 -0.970 -0.891 0.249 0.108 RESID 216 (T): -4.322 0.001 1.090 -0.418 0.393 -0.802 RESID 217 (K): 3.991 -0.361 0.395 2.921 -0.343 0.644 RESID 218 (G): 4.789 ----- 0.289 0.095 ----- -0.309 RESID 219 (T): 1.157 -0.172 -0.655 1.008 0.195 0.998 RESID 220 (I): 1.658 0.110 0.216 0.591 -0.991 1.211 RESID 221 (I): -1.964 0.038 -1.288 0.133 -1.194 0.399 RESID 222 (E): 1.960 0.008 0.756 -1.276 0.246 0.062 RESID 223 (V): 1.507 0.555 0.307 -0.717 -0.640 0.173 RESID 224 (N): -3.087 -0.079 0.446 -0.816 -0.559 -0.802 RESID 225 (V): -11.201 -0.025 1.690 -1.038 0.879 -0.134 RESID 226 (S): -3.679 -0.483 ----- ----- -1.967 0.251 RESID 227 (D): ----- -0.234 -0.672 -0.167 -2.001 -0.117 RESID 228 (L): 5.220 0.161 2.055 0.490 1.310 -0.621 RESID 229 (G): 4.623 ----- 0.043 0.702 ----- 0.058 RESID 230 (I): 4.914 -0.516 2.432 2.328 -1.729 0.464 RESID 231 (V): 3.806 -0.309 0.492 1.371 -0.777 -0.011 RESID 232 (T): -5.635 0.121 0.563 -0.189 1.083 -0.610 RESID 233 (A): 0.161 -0.192 2.191 1.401 0.080 0.385 RESID 234 (S): -2.612 0.256 -0.449 -0.043 1.122 -0.336 RESID 235 (G): 3.581 ----- -1.446 -0.112 ----- -0.524 RESID 236 (K): 0.065 0.434 -0.566 -1.968 0.249 0.079 RESID 237 (I): 9.389 -0.310 0.227 1.214 1.725 0.534 RESID 238 (A): 5.024 -0.187 2.089 0.587 0.778 1.408 RESID 239 (W): 0.001 -0.207 0.340 2.501 -3.894 0.138 RESID 240 (G): 0.567 ----- ----- -0.389 ----- -0.903 RESID 241 (R): ----- 0.592 ----- ----- ----- ----- RESID 242 (Y): -3.260 0.165 0.908 0.914 0.735 -1.146 RESID 243 (A): 0.442 0.387 -1.895 0.384 1.854 0.589 RESID 244 (Q): 0.000 0.213 0.193 -0.080 1.314 0.409 RESID 245 (I): -1.370 0.122 3.460 3.697 0.868 -0.070 RESID 246 (T): 0.351 -0.227 0.270 2.031 1.178 0.545 RESID 247 (N): 0.244 0.397 -3.188 -1.315 0.029 -0.367 RESID 248 (N): -6.770 0.327 -0.424 -0.331 -0.983 0.184 RESID 249 (P): ----- -0.077 -0.477 1.221 0.791 ----- RESID 250 (E): -4.192 0.090 -0.134 0.040 -0.061 0.798 RESID 251 (N): -1.872 0.109 -0.299 0.389 0.590 -0.800 RESID 252 (D): -1.346 0.000 0.314 1.063 0.377 0.039 RESID 253 (G): 1.772 ----- -1.803 0.760 ----- 0.478 RESID 254 (C): -7.636 -0.377 -2.026 -1.530 -1.024 -0.118 RESID 255 (V): -2.309 -0.002 -1.470 -0.251 2.058 0.441 RESID 256 (N): -0.626 0.292 0.551 -1.429 -2.776 0.581 RESID 257 (A): 0.318 0.045 -0.908 0.420 0.985 -0.191 RESID 258 (V): -0.452 0.179 ----- -1.230 -2.113 0.207 RESID 259 (L): 0.817 -0.582 0.771 2.011 1.013 0.670 RESID 260 (L): 1.291 -0.381 1.237 1.089 -3.051 0.102 DATA CS_STAT_INFO N RMS: 3.611 ppm Count: 84 Average Difference: -0.223 +/- 3.626 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 99 Average Difference: -0.070 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 1.124 ppm Count: 83 Average Difference: -0.145 +/- 1.121 ppm DATA CS_STAT_INFO CA RMS: 1.280 ppm Count: 88 Average Difference: -0.194 +/- 1.272 ppm DATA CS_STAT_INFO CB RMS: 1.330 ppm Count: 84 Average Difference: -0.114 +/- 1.334 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 85 Average Difference: -0.129 +/- 0.516 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 169 (E): N 123.017 123.017 121.874 1.143 RESID 169 (E): HA 4.218 4.218 4.187 0.031 RESID 169 (E): C 175.857 175.857 177.182 -1.325 RESID 169 (E): CA 56.438 56.438 58.337 -1.899 RESID 169 (E): CB 30.555 30.555 29.669 0.886 RESID 169 (E): H 8.234 8.234 8.560 -0.326 RESID 170 (R): N 121.590 121.590 117.432 4.158 RESID 170 (R): HA 4.221 4.221 4.263 -0.043 RESID 170 (R): C 175.632 175.632 176.291 -0.659 RESID 170 (R): CA 56.653 56.653 55.974 0.679 RESID 170 (R): CB 30.939 30.939 30.010 0.929 RESID 170 (R): H 8.360 8.360 8.230 0.130 RESID 171 (F): N 121.537 121.537 121.491 0.046 RESID 171 (F): HA 4.692 4.692 4.604 0.088 RESID 171 (F): C 175.340 175.340 173.352 1.988 RESID 171 (F): CA 57.515 57.515 57.434 0.081 RESID 171 (F): CB 39.733 39.733 40.477 -0.744 RESID 171 (F): H 8.364 8.364 7.546 0.818 RESID 172 (I): N 123.567 123.567 127.169 -3.602 RESID 172 (I): HA 4.175 4.175 4.159 0.016 RESID 172 (I): C 175.368 175.368 175.114 0.254 RESID 172 (I): CA 60.437 60.437 59.810 0.626 RESID 172 (I): CB 39.111 39.111 38.922 0.189 RESID 172 (I): H 8.357 8.357 7.907 0.450 RESID 173 (R): N 126.630 126.630 128.563 -1.933 RESID 173 (R): HA 4.540 4.540 4.569 -0.029 RESID 173 (R): C 174.024 174.024 174.721 -0.697 RESID 173 (R): CA 54.026 54.026 52.820 1.206 RESID 173 (R): CB 30.177 30.177 29.666 0.510 RESID 173 (R): H 8.497 8.497 8.502 -0.005 RESID 174 (P): HA 4.432 4.432 4.269 0.163 RESID 174 (P): C 177.033 177.033 176.365 0.668 RESID 174 (P): CA 62.986 62.986 64.522 -1.536 RESID 174 (P): CB 32.146 32.146 32.314 -0.168 RESID 175 (M): N 121.354 121.354 113.618 7.736 RESID 175 (M): HA 4.433 4.433 4.445 -0.012 RESID 175 (M): C 176.909 176.909 174.211 2.698 RESID 175 (M): CA 55.790 55.790 55.447 0.343 RESID 175 (M): CB 32.922 32.922 33.572 -0.650 RESID 175 (M): H 8.624 8.624 7.644 0.980 RESID 176 (G): N 109.774 109.774 109.409 0.365 RESID 176 (G): C 173.994 173.994 172.584 1.410 RESID 176 (G): CA 45.245 45.245 44.741 0.504 RESID 176 (G): H 8.521 8.521 8.112 0.409 RESID 177 (L): N 120.972 120.972 123.207 -2.235 RESID 177 (L): HA 4.299 4.299 4.854 -0.555 RESID 177 (L): C 178.027 178.027 176.271 1.756 RESID 177 (L): CA 55.010 55.010 53.728 1.282 RESID 177 (L): CB 42.716 42.716 42.770 -0.054 RESID 177 (L): H 8.188 8.188 7.966 0.222 RESID 178 (R): N 121.829 121.829 124.794 -2.965 RESID 178 (R): HA 3.932 3.932 4.216 -0.284 RESID 178 (R): C 175.675 175.675 175.839 -0.164 RESID 178 (R): CA 57.426 57.426 57.209 0.216 RESID 178 (R): CB 30.615 30.615 30.853 -0.238 RESID 178 (R): H 8.676 8.676 8.751 -0.075 RESID 179 (Y): N 115.195 115.195 118.098 -2.903 RESID 179 (Y): HA 4.660 4.660 4.672 -0.012 RESID 179 (Y): C 174.647 174.647 173.833 0.814 RESID 179 (Y): CA 56.794 56.794 56.901 -0.107 RESID 179 (Y): CB 40.680 40.680 41.855 -1.175 RESID 179 (Y): H 7.149 7.149 7.679 -0.530 RESID 180 (K): N 118.411 118.411 126.327 -7.916 RESID 180 (K): HA 4.467 4.467 4.310 0.157 RESID 180 (K): C 177.159 177.159 175.054 2.105 RESID 180 (K): CA 56.282 56.282 55.907 0.375 RESID 180 (K): CB 33.887 33.887 31.419 2.468 RESID 180 (K): H 8.749 8.749 8.084 0.665 RESID 181 (K): N 117.926 117.926 123.741 -5.815 RESID 181 (K): HA 5.144 5.144 4.774 0.370 RESID 181 (K): C 173.760 173.760 174.526 -0.766 RESID 181 (K): CA 54.499 54.499 55.771 -1.272 RESID 181 (K): CB 37.030 37.030 36.304 0.726 RESID 181 (K): H 7.934 7.934 8.050 -0.116 RESID 182 (A): N 121.012 121.012 126.652 -5.640 RESID 182 (A): HA 4.880 4.880 4.736 0.144 RESID 182 (A): C 175.287 175.287 174.773 0.514 RESID 182 (A): CA 49.657 49.657 50.820 -1.163 RESID 182 (A): CB 22.712 22.712 22.913 -0.202 RESID 182 (A): H 9.108 9.108 8.709 0.399 RESID 183 (N): N 120.384 120.384 119.234 1.150 RESID 183 (N): HA 4.865 4.865 4.916 -0.051 RESID 183 (N): C 174.306 174.306 174.641 -0.335 RESID 183 (N): CA 52.808 52.808 52.320 0.488 RESID 183 (N): CB 37.769 37.769 39.068 -1.299 RESID 183 (N): H 9.303 9.303 8.601 0.702 RESID 184 (V): N 130.615 130.615 129.528 1.087 RESID 184 (V): HA 4.780 4.780 4.989 -0.209 RESID 184 (V): C 174.479 174.479 175.426 -0.947 RESID 184 (V): CA 61.981 61.981 61.268 0.713 RESID 184 (V): CB 32.983 32.983 33.458 -0.474 RESID 184 (V): H 9.681 9.681 9.119 0.562 RESID 185 (T): N 125.106 125.106 123.969 1.137 RESID 185 (T): HA 5.321 5.321 4.981 0.340 RESID 185 (T): C 173.324 173.324 173.413 -0.089 RESID 185 (T): CA 61.313 61.313 61.202 0.111 RESID 185 (T): CB 71.082 71.082 69.769 1.313 RESID 185 (T): H 9.208 9.208 8.544 0.664 RESID 186 (H): N 130.325 130.325 127.415 2.910 RESID 186 (H): HA 4.313 4.313 4.940 -0.627 RESID 186 (H): C 175.745 175.745 173.783 1.962 RESID 186 (H): CA 54.197 54.197 54.175 0.022 RESID 186 (H): CB 31.902 31.902 30.194 1.708 RESID 186 (H): H 9.248 9.248 9.132 0.116 RESID 187 (P): HA 4.487 4.487 4.271 0.216 RESID 187 (P): C 177.240 177.240 178.000 -0.760 RESID 187 (P): CA 64.271 64.271 65.272 -1.001 RESID 187 (P): CB 31.891 31.891 32.215 -0.324 RESID 188 (T): N 114.479 114.479 109.618 4.861 RESID 188 (T): HA 4.510 4.510 4.199 0.311 RESID 188 (T): CA 63.550 63.550 64.367 -0.817 RESID 188 (T): CB 68.812 68.812 69.021 -0.209 RESID 188 (T): H 8.812 8.812 8.229 0.583 RESID 189 (L): N 121.471 121.471 119.525 1.946 RESID 189 (L): HA 4.176 4.176 4.406 -0.230 RESID 189 (L): CA 55.220 55.220 54.936 0.284 RESID 189 (L): CB 42.949 42.949 42.813 0.136 RESID 189 (L): H 8.000 8.000 7.510 0.490 RESID 190 (N): N 114.729 114.729 115.092 -0.363 RESID 190 (N): HA 4.322 4.322 4.441 -0.119 RESID 190 (N): CA 54.349 54.349 54.626 -0.277 RESID 190 (N): CB 36.868 36.868 36.746 0.122 RESID 190 (N): H 8.439 8.439 8.399 0.040 RESID 191 (V): N 112.177 112.177 119.397 -7.220 RESID 191 (V): HA 4.657 4.657 4.419 0.238 RESID 191 (V): CA 59.835 59.835 59.898 -0.063 RESID 191 (V): CB 35.804 35.804 35.208 0.596 RESID 191 (V): H 6.876 6.876 7.559 -0.683 RESID 192 (T): N 121.905 121.905 123.976 -2.071 RESID 192 (T): HA 5.592 5.592 5.328 0.264 RESID 192 (T): CA 61.990 61.990 61.426 0.564 RESID 192 (T): CB 70.701 70.701 69.635 1.066 RESID 192 (T): H 8.846 8.846 8.498 0.348 RESID 193 (V): N 123.840 123.840 123.229 0.611 RESID 193 (V): HA 4.589 4.589 4.719 -0.130 RESID 193 (V): C 174.017 174.017 173.922 0.095 RESID 193 (V): CA 59.411 59.411 59.562 -0.151 RESID 193 (V): CB 35.872 35.872 35.427 0.445 RESID 193 (V): H 9.208 9.208 9.032 0.176 RESID 194 (Q): N 124.177 124.177 123.556 0.621 RESID 194 (Q): HA 5.346 5.346 4.998 0.348 RESID 194 (Q): C 175.635 175.635 175.158 0.477 RESID 194 (Q): CA 55.482 55.482 54.997 0.485 RESID 194 (Q): CB 29.928 29.928 29.812 0.116 RESID 194 (Q): H 8.734 8.734 8.413 0.321 RESID 195 (L): N 125.422 125.422 128.418 -2.996 RESID 195 (L): HA 5.256 5.256 4.925 0.331 RESID 195 (L): C 174.002 174.002 174.150 -0.148 RESID 195 (L): CA 51.352 51.352 51.849 -0.497 RESID 195 (L): CB 45.187 45.187 43.829 1.358 RESID 195 (L): H 9.093 9.093 8.429 0.664 RESID 196 (P): HA 4.778 4.778 4.694 0.084 RESID 196 (P): C 176.333 176.333 176.366 -0.033 RESID 196 (P): CA 62.654 62.654 63.130 -0.476 RESID 196 (P): CB 33.095 33.095 32.174 0.921 RESID 197 (I): N 122.038 122.038 122.254 -0.216 RESID 197 (I): HA 4.103 4.103 3.857 0.246 RESID 197 (I): C 176.160 176.160 176.274 -0.114 RESID 197 (I): CA 62.084 62.084 61.573 0.511 RESID 197 (I): CB 39.113 39.113 37.855 1.258 RESID 197 (I): H 8.048 8.048 8.410 -0.362 RESID 198 (L): N 127.609 127.609 129.845 -2.236 RESID 198 (L): HA 4.469 4.469 4.173 0.296 RESID 198 (L): C 177.255 177.255 177.405 -0.150 RESID 198 (L): CA 56.144 56.144 56.585 -0.441 RESID 198 (L): CB 43.788 43.788 41.945 1.843 RESID 198 (L): H 9.379 9.379 8.412 0.967 RESID 199 (S): N 110.208 110.208 109.913 0.295 RESID 199 (S): HA 4.608 4.608 4.654 -0.046 RESID 199 (S): C 172.068 172.068 172.691 -0.623 RESID 199 (S): CA 58.459 58.459 57.561 0.898 RESID 199 (S): CB 64.522 64.522 65.766 -1.244 RESID 199 (S): H 7.790 7.790 7.623 0.167 RESID 200 (V): N 119.417 119.417 118.186 1.231 RESID 200 (V): HA 4.461 4.461 4.544 -0.083 RESID 200 (V): C 175.181 175.181 174.622 0.559 RESID 200 (V): CA 61.961 61.961 59.705 2.256 RESID 200 (V): CB 34.174 34.174 34.442 -0.268 RESID 200 (V): H 8.801 8.801 8.342 0.459 RESID 201 (K): N 128.363 128.363 125.444 2.919 RESID 201 (K): HA 4.285 4.285 4.661 -0.376 RESID 201 (K): C 176.327 176.327 175.640 0.687 RESID 201 (K): CA 56.231 56.231 54.658 1.573 RESID 201 (K): CB 33.008 33.008 34.978 -1.970 RESID 201 (K): H 8.792 8.792 8.882 -0.090 RESID 202 (K): N 124.034 124.034 123.808 0.226 RESID 202 (K): HA 4.277 4.277 4.121 0.156 RESID 202 (K): C 175.309 175.309 176.256 -0.947 RESID 202 (K): CA 56.737 56.737 56.681 0.056 RESID 202 (K): CB 34.051 34.051 32.595 1.456 RESID 202 (K): H 8.459 8.459 8.582 -0.123 RESID 203 (N): N 124.113 124.113 123.132 0.981 RESID 203 (N): HA 5.122 5.122 4.735 0.387 RESID 203 (N): C 174.325 174.325 175.037 -0.712 RESID 203 (N): CA 50.724 50.724 52.085 -1.361 RESID 203 (N): CB 39.436 39.436 38.087 1.349 RESID 203 (N): H 8.807 8.807 8.677 0.130 RESID 204 (P): HA 4.338 4.338 4.387 -0.049 RESID 204 (P): C 177.070 177.070 177.320 -0.250 RESID 204 (P): CA 64.056 64.056 64.374 -0.318 RESID 204 (P): CB 32.210 32.210 31.866 0.343 RESID 205 (S): N 113.405 113.405 114.943 -1.538 RESID 205 (S): HA 4.409 4.409 4.228 0.181 RESID 205 (S): C 173.886 173.886 174.088 -0.202 RESID 205 (S): CA 59.106 59.106 58.854 0.252 RESID 205 (S): CB 63.490 63.490 63.294 0.196 RESID 205 (S): H 8.208 8.208 8.135 0.073 RESID 206 (N): N 119.676 119.676 118.327 1.349 RESID 206 (N): HA 4.991 4.991 4.622 0.369 RESID 206 (N): C 173.507 173.507 173.440 0.067 RESID 206 (N): CB 39.013 39.013 37.536 1.477 RESID 206 (N): H 7.858 7.858 8.431 -0.573 RESID 207 (P): HA 4.468 4.468 4.200 0.268 RESID 207 (P): C 177.593 177.593 176.400 1.193 RESID 207 (P): CA 64.074 64.074 64.362 -0.288 RESID 207 (P): CB 32.192 32.192 32.218 -0.026 RESID 208 (L): N 119.718 119.718 116.678 3.040 RESID 208 (L): HA 4.249 4.249 4.537 -0.288 RESID 208 (L): C 177.857 177.857 176.711 1.146 RESID 208 (L): CA 56.117 56.117 54.046 2.071 RESID 208 (L): CB 41.737 41.737 42.785 -1.048 RESID 208 (L): H 8.262 8.262 7.490 0.772 RESID 209 (Y): N 118.906 118.906 125.957 -7.051 RESID 209 (Y): HA 4.579 4.579 4.264 0.315 RESID 209 (Y): C 176.746 176.746 175.289 1.457 RESID 209 (Y): CB 37.843 37.843 39.535 -1.692 RESID 209 (Y): H 7.898 7.898 8.698 -0.800 RESID 210 (T): N 115.113 115.113 109.574 5.539 RESID 210 (T): HA 4.513 4.513 4.334 0.179 RESID 210 (T): C 175.002 175.002 173.292 1.710 RESID 210 (T): CA 63.531 63.531 61.895 1.636 RESID 210 (T): CB 69.387 69.387 70.224 -0.837 RESID 210 (T): H 7.913 7.913 7.538 0.375 RESID 211 (Q): N 121.898 121.898 124.860 -2.962 RESID 211 (Q): HA 4.259 4.259 4.521 -0.262 RESID 211 (Q): C 176.295 176.295 176.748 -0.453 RESID 211 (Q): CA 56.469 56.469 56.495 -0.026 RESID 211 (Q): CB 29.197 29.197 30.175 -0.978 RESID 211 (Q): H 8.260 8.260 8.812 -0.552 RESID 212 (L): N 120.746 120.746 120.988 -0.242 RESID 212 (L): HA 4.304 4.304 4.624 -0.320 RESID 212 (L): C 177.850 177.850 177.572 0.278 RESID 212 (L): CA 55.182 55.182 54.795 0.387 RESID 212 (L): CB 42.721 42.721 42.658 0.062 RESID 212 (L): H 8.188 8.188 8.324 -0.136 RESID 213 (G): N 109.048 109.048 107.654 1.394 RESID 213 (G): C 173.603 173.603 173.521 0.082 RESID 213 (G): CA 45.704 45.704 45.591 0.113 RESID 213 (G): H 8.403 8.403 8.325 0.078 RESID 214 (V): N 118.773 118.773 114.801 3.972 RESID 214 (V): HA 4.072 4.072 4.421 -0.349 RESID 214 (V): C 175.476 175.476 174.249 1.227 RESID 214 (V): CA 62.328 62.328 59.205 3.123 RESID 214 (V): CB 32.775 32.775 33.935 -1.160 RESID 214 (V): H 7.664 7.664 7.191 0.473 RESID 215 (L): N 125.164 125.164 122.425 2.739 RESID 215 (L): HA 4.501 4.501 4.643 -0.142 RESID 215 (L): C 175.367 175.367 176.574 -1.207 RESID 215 (L): CA 54.124 54.124 54.372 -0.248 RESID 215 (L): CB 41.988 41.988 43.021 -1.033 RESID 215 (L): H 8.596 8.596 8.358 0.238 RESID 216 (T): N 111.230 111.230 112.428 -1.198 RESID 216 (T): HA 4.747 4.747 4.430 0.317 RESID 216 (T): C 174.661 174.661 174.949 -0.288 RESID 216 (T): CA 59.046 59.046 60.773 -1.727 RESID 216 (T): CB 72.100 72.100 69.924 2.176 RESID 216 (T): H 7.301 7.301 8.025 -0.724 RESID 217 (K): N 125.488 125.488 120.231 5.257 RESID 217 (K): HA 3.919 3.919 3.942 -0.023 RESID 217 (K): C 177.698 177.698 177.118 0.580 RESID 217 (K): CA 59.931 59.931 57.145 2.787 RESID 217 (K): CB 32.341 32.341 32.148 0.193 RESID 217 (K): H 9.199 9.199 8.366 0.833 RESID 218 (G): N 115.540 115.540 110.403 5.137 RESID 218 (G): C 174.609 174.609 174.424 0.185 RESID 218 (G): CA 44.893 44.893 44.584 0.309 RESID 218 (G): H 8.911 8.911 9.093 -0.182 RESID 219 (T): N 119.730 119.730 118.472 1.258 RESID 219 (T): HA 4.214 4.214 4.511 -0.297 RESID 219 (T): C 172.870 172.870 174.664 -1.794 RESID 219 (T): CA 65.228 65.228 63.610 1.618 RESID 219 (T): CB 69.773 69.773 69.530 0.243 RESID 219 (T): H 8.284 8.284 7.530 0.754 RESID 220 (I): N 127.765 127.765 126.521 1.244 RESID 220 (I): HA 5.078 5.078 4.702 0.376 RESID 220 (I): C 175.269 175.269 175.286 -0.017 RESID 220 (I): CA 59.781 59.781 59.670 0.111 RESID 220 (I): CB 37.135 37.135 37.458 -0.323 RESID 220 (I): H 9.105 9.105 8.102 1.003 RESID 221 (I): N 119.664 119.664 121.914 -2.250 RESID 221 (I): HA 5.130 5.130 4.999 0.131 RESID 221 (I): C 173.366 173.366 174.344 -0.978 RESID 221 (I): CA 58.756 58.756 58.783 -0.028 RESID 221 (I): CB 41.040 41.040 42.280 -1.240 RESID 221 (I): H 9.396 9.396 9.247 0.149 RESID 222 (E): N 124.036 124.036 121.670 2.366 RESID 222 (E): HA 5.224 5.224 4.771 0.453 RESID 222 (E): C 176.422 176.422 175.665 0.757 RESID 222 (E): CA 53.934 53.934 55.279 -1.345 RESID 222 (E): CB 31.947 31.947 31.731 0.216 RESID 222 (E): H 8.925 8.925 8.777 0.148 RESID 223 (V): N 120.364 120.364 118.398 1.966 RESID 223 (V): HA 5.241 5.241 4.636 0.605 RESID 223 (V): C 174.299 174.299 173.794 0.505 RESID 223 (V): CA 58.105 58.105 59.248 -1.143 RESID 223 (V): CB 34.749 34.749 35.606 -0.857 RESID 223 (V): H 9.263 9.263 8.622 0.641 RESID 224 (N): N 117.075 117.075 120.772 -3.697 RESID 224 (N): HA 4.823 4.823 4.876 -0.053 RESID 224 (N): C 175.775 175.775 175.465 0.310 RESID 224 (N): CA 51.676 51.676 51.751 -0.075 RESID 224 (N): CB 38.253 38.253 38.346 -0.093 RESID 224 (N): H 8.145 8.145 8.716 -0.571 RESID 225 (V): N 118.114 118.114 128.260 -10.146 RESID 225 (V): HA 4.208 4.208 4.145 0.063 RESID 225 (V): C 176.503 176.503 174.826 1.677 RESID 225 (V): CA 61.270 61.270 62.977 -1.708 RESID 225 (V): CB 31.535 31.535 28.868 2.667 RESID 225 (V): H 8.061 8.061 7.959 0.102 RESID 226 (S): N 117.767 117.767 119.523 -1.756 RESID 226 (S): HA 4.106 4.106 4.552 -0.446 RESID 226 (S): CB 63.326 63.326 64.238 -0.912 RESID 226 (S): H 8.288 8.288 8.551 -0.263 RESID 227 (D): HA 4.592 4.592 4.560 0.032 RESID 227 (D): C 176.461 176.461 177.129 -0.668 RESID 227 (D): CA 54.798 54.798 54.752 0.046 RESID 227 (D): CB 40.675 40.675 40.993 -0.318 RESID 227 (D): H 8.328 8.328 7.940 0.388 RESID 228 (L): N 120.955 120.955 119.444 1.511 RESID 228 (L): HA 4.067 4.067 4.146 -0.079 RESID 228 (L): C 178.213 178.213 178.088 0.125 RESID 228 (L): CA 55.586 55.586 55.788 -0.202 RESID 228 (L): CB 41.627 41.627 41.919 -0.292 RESID 228 (L): H 7.899 7.899 7.535 0.364 RESID 229 (G): N 107.780 107.780 106.907 0.873 RESID 229 (G): C 173.938 173.938 174.374 -0.436 RESID 229 (G): CA 45.781 45.781 45.257 0.524 RESID 229 (G): H 8.260 8.260 8.207 0.053 RESID 230 (I): N 119.892 119.892 115.717 4.175 RESID 230 (I): HA 4.195 4.195 4.612 -0.417 RESID 230 (I): C 176.126 176.126 175.018 1.108 RESID 230 (I): CA 61.273 61.273 58.909 2.364 RESID 230 (I): CB 39.055 39.055 40.529 -1.474 RESID 230 (I): H 8.002 8.002 7.501 0.501 RESID 231 (V): N 124.417 124.417 124.471 -0.054 RESID 231 (V): HA 4.128 4.128 4.333 -0.205 RESID 231 (V): C 176.584 176.584 175.696 0.888 RESID 231 (V): CA 63.079 63.079 62.537 0.542 RESID 231 (V): CB 32.462 32.462 33.279 -0.817 RESID 231 (V): H 8.356 8.356 8.381 -0.025 RESID 232 (T): N 117.583 117.583 119.892 -2.309 RESID 232 (T): HA 4.448 4.448 4.380 0.068 RESID 232 (T): C 175.049 175.049 173.820 1.229 RESID 232 (T): CA 61.668 61.668 62.014 -0.346 RESID 232 (T): CB 70.458 70.458 69.831 0.627 RESID 232 (T): H 8.227 8.227 8.843 -0.616 RESID 233 (A): N 124.447 124.447 123.853 0.594 RESID 233 (A): HA 4.307 4.307 4.355 -0.048 RESID 233 (A): C 178.159 178.159 176.651 1.508 RESID 233 (A): CA 53.632 53.632 52.398 1.234 RESID 233 (A): CB 18.917 18.917 19.987 -1.070 RESID 233 (A): H 8.526 8.526 7.464 1.062 RESID 234 (S): N 112.507 112.507 117.911 -5.404 RESID 234 (S): HA 4.428 4.428 4.194 0.234 RESID 234 (S): C 175.019 175.019 175.020 -0.001 RESID 234 (S): CA 58.865 58.865 59.393 -0.528 RESID 234 (S): CB 63.512 63.512 63.043 0.469 RESID 234 (S): H 8.218 8.218 8.943 -0.725 RESID 235 (G): N 110.835 110.835 107.655 3.180 RESID 235 (G): C 173.963 173.963 175.594 -1.631 RESID 235 (G): CA 45.331 45.331 45.702 -0.370 RESID 235 (G): H 8.220 8.220 8.661 -0.441 RESID 236 (K): N 120.718 120.718 120.111 0.607 RESID 236 (K): HA 4.459 4.459 4.150 0.309 RESID 236 (K): C 176.376 176.376 177.168 -0.792 RESID 236 (K): CA 56.306 56.306 58.124 -1.818 RESID 236 (K): CB 33.055 33.055 32.290 0.765 RESID 236 (K): H 8.236 8.236 8.046 0.190 RESID 237 (I): N 121.996 121.996 112.270 9.726 RESID 237 (I): HA 4.260 4.260 4.440 -0.180 RESID 237 (I): C 175.363 175.363 175.133 0.230 RESID 237 (I): CA 60.337 60.337 59.763 0.574 RESID 237 (I): CB 38.979 38.979 37.596 1.383 RESID 237 (I): H 8.219 8.219 7.757 0.462 RESID 238 (A): N 128.866 128.866 125.367 3.499 RESID 238 (A): HA 4.551 4.551 4.921 -0.370 RESID 238 (A): C 178.539 178.539 176.701 1.838 RESID 238 (A): CA 52.152 52.152 51.849 0.303 RESID 238 (A): CB 19.485 19.485 18.817 0.668 RESID 238 (A): H 8.666 8.666 7.559 1.107 RESID 239 (W): N 125.192 125.192 127.566 -2.374 RESID 239 (W): HA 4.553 4.553 4.655 -0.102 RESID 239 (W): C 176.067 176.067 174.359 1.708 RESID 239 (W): CA 58.255 58.255 56.368 1.887 RESID 239 (W): CB 29.110 29.110 32.282 -3.172 RESID 239 (W): H 8.919 8.919 8.129 0.790 RESID 240 (G): N 110.297 110.297 114.738 -4.441 RESID 240 (G): CA 44.765 44.765 44.910 -0.145 RESID 240 (G): H 7.861 7.861 8.894 -1.033 RESID 241 (R): HA 5.449 5.449 4.329 1.120 RESID 242 (Y): N 115.177 115.177 118.224 -3.047 RESID 242 (Y): HA 5.856 5.856 5.517 0.339 RESID 242 (Y): C 175.079 175.079 174.025 1.054 RESID 242 (Y): CA 56.324 56.324 55.604 0.720 RESID 242 (Y): CB 41.276 41.276 40.095 1.181 RESID 242 (Y): H 7.157 7.157 7.839 -0.682 RESID 243 (A): N 123.753 123.753 122.320 1.433 RESID 243 (A): HA 5.180 5.180 4.894 0.286 RESID 243 (A): C 173.394 173.394 175.216 -1.822 RESID 243 (A): CA 50.169 50.169 50.107 0.062 RESID 243 (A): CB 24.353 24.353 22.671 1.682 RESID 243 (A): H 9.561 9.561 8.999 0.562 RESID 244 (Q): N 121.500 121.500 117.637 3.863 RESID 244 (Q): HA 5.176 5.176 5.627 -0.451 RESID 244 (Q): C 175.512 175.512 175.624 -0.112 RESID 244 (Q): CA 53.952 53.952 52.960 0.992 RESID 244 (Q): CB 32.242 32.242 31.929 0.313 RESID 244 (Q): H 9.210 9.210 8.711 0.499 RESID 245 (I): N 127.583 127.583 124.506 3.077 RESID 245 (I): HA 4.438 4.438 4.415 0.023 RESID 245 (I): C 178.905 178.905 175.322 3.583 RESID 245 (I): CA 64.004 64.004 61.540 2.464 RESID 245 (I): CB 37.597 37.597 38.478 -0.881 RESID 245 (I): H 9.191 9.191 9.031 0.160 RESID 246 (T): N 120.784 120.784 122.276 -1.492 RESID 246 (T): HA 4.449 4.449 4.661 -0.212 RESID 246 (T): C 173.716 173.716 172.931 0.785 RESID 246 (T): CA 61.873 61.873 59.867 2.006 RESID 246 (T): CB 70.087 70.087 69.740 0.347 RESID 246 (T): H 9.423 9.423 8.927 0.496 RESID 247 (N): N 125.130 125.130 126.761 -1.631 RESID 247 (N): HA 5.081 5.081 4.664 0.417 RESID 247 (N): C 170.873 170.873 173.727 -2.854 RESID 247 (N): CA 51.058 51.058 52.888 -1.830 RESID 247 (N): CB 39.295 39.295 39.044 0.251 RESID 247 (N): H 8.137 8.137 8.550 -0.413 RESID 248 (N): N 113.422 113.422 119.982 -6.560 RESID 248 (N): HA 5.454 5.454 5.182 0.272 RESID 248 (N): C 173.800 173.800 173.590 0.210 RESID 248 (N): CA 50.069 50.069 50.116 -0.047 RESID 248 (N): CB 39.193 39.193 39.216 -0.023 RESID 248 (N): H 8.056 8.056 7.998 0.058 RESID 249 (P): HA 4.409 4.409 4.364 0.045 RESID 249 (P): C 177.834 177.834 178.465 -0.631 RESID 249 (P): CA 65.750 65.750 64.697 1.053 RESID 249 (P): CB 32.889 32.889 32.046 0.843 RESID 250 (E): N 115.320 115.320 118.599 -3.279 RESID 250 (E): HA 4.202 4.202 4.112 0.090 RESID 250 (E): C 177.711 177.711 177.795 -0.084 RESID 250 (E): CA 58.733 58.733 58.690 0.043 RESID 250 (E): CB 29.012 29.012 29.032 -0.020 RESID 250 (E): H 9.024 9.024 8.320 0.704 RESID 251 (N): N 115.277 115.277 116.742 -1.465 RESID 251 (N): HA 4.824 4.824 4.705 0.119 RESID 251 (N): C 176.589 176.589 176.860 -0.271 RESID 251 (N): CA 54.412 54.412 53.962 0.450 RESID 251 (N): CB 40.176 40.176 39.796 0.380 RESID 251 (N): H 7.607 7.607 8.361 -0.754 RESID 252 (D): N 117.480 117.480 118.458 -0.978 RESID 252 (D): HA 4.624 4.624 4.618 0.006 RESID 252 (D): C 177.836 177.836 177.383 0.453 RESID 252 (D): CA 55.792 55.792 54.857 0.935 RESID 252 (D): CB 42.149 42.149 41.639 0.510 RESID 252 (D): H 8.071 8.071 8.014 0.057 RESID 253 (G): N 108.124 108.124 106.258 1.866 RESID 253 (G): C 172.696 172.696 174.009 -1.313 RESID 253 (G): CA 46.109 46.109 45.177 0.932 RESID 253 (G): H 8.532 8.532 8.007 0.525 RESID 254 (C): N 110.686 110.686 116.559 -5.873 RESID 254 (C): HA 4.377 4.377 4.714 -0.337 RESID 254 (C): C 171.564 171.564 172.823 -1.259 RESID 254 (C): CA 54.893 54.893 56.170 -1.277 RESID 254 (C): CB 29.976 29.976 29.789 0.187 RESID 254 (C): H 7.396 7.396 7.384 0.012 RESID 255 (V): N 120.342 120.342 123.022 -2.680 RESID 255 (V): HA 4.073 4.073 4.010 0.063 RESID 255 (V): C 173.260 173.260 174.578 -1.318 RESID 255 (V): CA 62.205 62.205 63.107 -0.902 RESID 255 (V): CB 33.342 33.342 32.125 1.217 RESID 255 (V): H 9.075 9.075 8.624 0.451 RESID 256 (N): N 125.659 125.659 126.019 -0.360 RESID 256 (N): HA 5.524 5.524 5.383 0.141 RESID 256 (N): C 174.084 174.084 173.757 0.327 RESID 256 (N): CA 50.789 50.789 52.155 -1.366 RESID 256 (N): CB 39.608 39.608 41.914 -2.306 RESID 256 (N): H 8.588 8.588 8.731 -0.143 RESID 257 (A): N 123.453 123.453 123.329 0.124 RESID 257 (A): HA 5.336 5.336 5.398 -0.062 RESID 257 (A): C 173.777 173.777 175.121 -1.344 RESID 257 (A): CA 50.698 50.698 50.347 0.351 RESID 257 (A): CB 24.179 24.179 22.909 1.270 RESID 257 (A): H 8.966 8.966 9.022 -0.056 RESID 258 (V): N 120.758 120.758 123.171 -2.413 RESID 258 (V): HA 5.036 5.036 4.678 0.358 RESID 258 (V): CA 58.376 58.376 59.730 -1.354 RESID 258 (V): CB 34.600 34.600 36.790 -2.190 RESID 258 (V): H 8.959 8.959 8.690 0.269 RESID 259 (L): N 130.103 130.103 129.766 0.337 RESID 259 (L): HA 3.949 3.949 4.371 -0.422 RESID 259 (L): C 176.255 176.255 175.677 0.578 RESID 259 (L): CA 55.787 55.787 54.043 1.744 RESID 259 (L): CB 44.138 44.138 42.896 1.242 RESID 259 (L): H 8.540 8.540 7.716 0.824 RESID 260 (L): N 125.895 125.895 126.487 -0.592 RESID 260 (L): HA 4.384 4.384 4.722 -0.338 RESID 260 (L): C 176.602 176.602 175.594 1.008 RESID 260 (L): CA 55.241 55.241 54.350 0.891 RESID 260 (L): CB 40.474 40.474 42.791 -2.317 RESID 260 (L): H 8.361 8.361 7.862 0.499 N HA C CA CB H RESID 170 (R): 4.158 -0.043 -0.659 0.679 0.929 0.130 RESID 171 (F): 0.046 0.088 1.988 0.081 -0.744 0.818 RESID 172 (I): -3.602 0.016 0.254 0.626 0.189 0.450 RESID 173 (R): -1.933 -0.029 -0.697 1.206 0.510 -0.005 RESID 174 (P): ----- 0.163 0.668 -1.536 -0.168 ----- RESID 175 (M): 7.736 -0.012 2.698 0.343 -0.650 0.980 RESID 176 (G): 0.365 ----- 1.410 0.504 ----- 0.409 RESID 177 (L): -2.235 -0.555 1.756 1.282 -0.054 0.222 RESID 178 (R): -2.965 -0.284 -0.164 0.216 -0.238 -0.075 RESID 179 (Y): -2.903 -0.012 0.814 -0.107 -1.175 -0.530 RESID 180 (K): -7.916 0.157 2.105 0.375 2.468 0.665 RESID 181 (K): -5.815 0.370 -0.766 -1.272 0.726 -0.116 RESID 182 (A): -5.640 0.144 0.514 -1.163 -0.202 0.399 RESID 183 (N): 1.150 -0.051 -0.335 0.488 -1.299 0.702 RESID 184 (V): 1.087 -0.209 -0.947 0.713 -0.474 0.562 RESID 185 (T): 1.137 0.340 -0.089 0.111 1.313 0.664 RESID 186 (H): 2.910 -0.627 1.962 0.022 1.708 0.116 RESID 187 (P): ----- 0.216 -0.760 -1.001 -0.324 ----- RESID 188 (T): 4.861 0.311 ----- -0.817 -0.209 0.583 RESID 189 (L): 1.946 -0.230 ----- 0.284 0.136 0.490 RESID 190 (N): -0.363 -0.119 ----- -0.277 0.122 0.040 RESID 191 (V): -7.220 0.238 ----- -0.063 0.596 -0.683 RESID 192 (T): -2.071 0.264 ----- 0.564 1.066 0.348 RESID 193 (V): 0.611 -0.130 0.095 -0.151 0.445 0.176 RESID 194 (Q): 0.621 0.348 0.477 0.485 0.116 0.321 RESID 195 (L): -2.996 0.331 -0.148 -0.497 1.358 0.664 RESID 196 (P): ----- 0.084 -0.033 -0.476 0.921 ----- RESID 197 (I): -0.216 0.246 -0.114 0.511 1.258 -0.362 RESID 198 (L): -2.236 0.296 -0.150 -0.441 1.843 0.967 RESID 199 (S): 0.295 -0.046 -0.623 0.898 -1.244 0.167 RESID 200 (V): 1.231 -0.083 0.559 2.256 -0.268 0.459 RESID 201 (K): 2.919 -0.376 0.687 1.573 -1.970 -0.090 RESID 202 (K): 0.226 0.156 -0.947 0.056 1.456 -0.123 RESID 203 (N): 0.981 0.387 -0.712 -1.361 1.349 0.130 RESID 204 (P): ----- -0.049 -0.250 -0.318 0.343 ----- RESID 205 (S): -1.538 0.181 -0.202 0.252 0.196 0.073 RESID 206 (N): 1.349 0.369 0.067 ----- 1.477 -0.573 RESID 207 (P): ----- 0.268 1.193 -0.288 -0.026 ----- RESID 208 (L): 3.040 -0.288 1.146 2.071 -1.048 0.772 RESID 209 (Y): -7.051 0.315 1.457 ----- -1.692 -0.800 RESID 210 (T): 5.539 0.179 1.710 1.636 -0.837 0.375 RESID 211 (Q): -2.962 -0.262 -0.453 -0.026 -0.978 -0.552 RESID 212 (L): -0.242 -0.320 0.278 0.387 0.062 -0.136 RESID 213 (G): 1.394 ----- 0.082 0.113 ----- 0.078 RESID 214 (V): 3.972 -0.349 1.227 3.123 -1.160 0.473 RESID 215 (L): 2.739 -0.142 -1.207 -0.248 -1.033 0.238 RESID 216 (T): -1.198 0.317 -0.288 -1.727 2.176 -0.724 RESID 217 (K): 5.257 -0.023 0.580 2.787 0.193 0.833 RESID 218 (G): 5.137 ----- 0.185 0.309 ----- -0.182 RESID 219 (T): 1.258 -0.297 -1.794 1.618 0.243 0.754 RESID 220 (I): 1.244 0.376 -0.017 0.111 -0.323 1.003 RESID 221 (I): -2.250 0.131 -0.978 -0.028 -1.240 0.149 RESID 222 (E): 2.366 0.453 0.757 -1.345 0.216 0.148 RESID 223 (V): 1.966 0.605 0.505 -1.143 -0.857 0.641 RESID 224 (N): -3.697 -0.053 0.310 -0.075 -0.093 -0.571 RESID 225 (V): -10.146 0.063 1.677 -1.708 2.667 0.102 RESID 226 (S): -1.756 -0.446 ----- ----- -0.912 -0.263 RESID 227 (D): ----- 0.032 -0.668 0.046 -0.318 0.388 RESID 228 (L): 1.511 -0.079 0.125 -0.202 -0.292 0.364 RESID 229 (G): 0.873 ----- -0.436 0.524 ----- 0.053 RESID 230 (I): 4.175 -0.417 1.108 2.364 -1.474 0.501 RESID 231 (V): -0.054 -0.205 0.888 0.542 -0.817 -0.025 RESID 232 (T): -2.309 0.068 1.229 -0.346 0.627 -0.616 RESID 233 (A): 0.594 -0.048 1.508 1.234 -1.070 1.062 RESID 234 (S): -5.404 0.234 -0.001 -0.528 0.469 -0.725 RESID 235 (G): 3.180 ----- -1.631 -0.370 ----- -0.441 RESID 236 (K): 0.607 0.309 -0.792 -1.818 0.765 0.190 RESID 237 (I): 9.726 -0.180 0.230 0.574 1.383 0.462 RESID 238 (A): 3.499 -0.370 1.838 0.303 0.668 1.107 RESID 239 (W): -2.374 -0.102 1.708 1.887 -3.172 0.790 RESID 240 (G): -4.441 ----- ----- -0.145 ----- -1.033 RESID 241 (R): ----- 1.120 ----- ----- ----- ----- RESID 242 (Y): -3.047 0.339 1.054 0.720 1.181 -0.682 RESID 243 (A): 1.433 0.286 -1.822 0.062 1.682 0.562 RESID 244 (Q): 3.863 -0.451 -0.112 0.992 0.313 0.499 RESID 245 (I): 3.077 0.023 3.583 2.464 -0.881 0.160 RESID 246 (T): -1.492 -0.212 0.785 2.006 0.347 0.496 RESID 247 (N): -1.631 0.417 -2.854 -1.830 0.251 -0.413 RESID 248 (N): -6.560 0.272 0.210 -0.047 -0.023 0.058 RESID 249 (P): ----- 0.045 -0.631 1.053 0.843 ----- RESID 250 (E): -3.279 0.090 -0.084 0.043 -0.020 0.704 RESID 251 (N): -1.465 0.119 -0.271 0.450 0.380 -0.754 RESID 252 (D): -0.978 0.006 0.453 0.935 0.510 0.057 RESID 253 (G): 1.866 ----- -1.313 0.932 ----- 0.525 RESID 254 (C): -5.873 -0.337 -1.259 -1.277 0.187 0.012 RESID 255 (V): -2.680 0.063 -1.318 -0.902 1.217 0.451 RESID 256 (N): -0.360 0.141 0.327 -1.366 -2.306 -0.143 RESID 257 (A): 0.124 -0.062 -1.344 0.351 1.270 -0.056 RESID 258 (V): -2.413 0.358 ----- -1.354 -2.190 0.269 RESID 259 (L): 0.337 -0.422 0.578 1.744 1.242 0.824 RESID 260 (L): -0.592 -0.338 1.008 0.891 -2.317 0.499 DATA CS_STAT_INFO N RMS: 3.511 ppm Count: 84 Average Difference: 0.242 +/- 3.524 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 99 Average Difference: -0.066 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.122 ppm Count: 83 Average Difference: -0.188 +/- 1.113 ppm DATA CS_STAT_INFO CA RMS: 1.109 ppm Count: 88 Average Difference: -0.201 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 1.126 ppm Count: 84 Average Difference: -0.074 +/- 1.130 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 85 Average Difference: -0.178 +/- 0.497 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 169 (E): N 123.017 123.017 122.739 0.278 RESID 169 (E): HA 4.218 4.218 4.414 -0.196 RESID 169 (E): C 175.857 175.857 175.030 0.827 RESID 169 (E): CA 56.438 56.438 56.053 0.385 RESID 169 (E): CB 30.555 30.555 29.420 1.135 RESID 169 (E): H 8.234 8.234 8.203 0.031 RESID 170 (R): N 121.590 121.590 120.877 0.713 RESID 170 (R): HA 4.221 4.221 4.140 0.081 RESID 170 (R): C 175.632 175.632 175.617 0.015 RESID 170 (R): CA 56.653 56.653 55.602 1.051 RESID 170 (R): CB 30.939 30.939 31.095 -0.156 RESID 170 (R): H 8.360 8.360 8.081 0.279 RESID 171 (F): N 121.537 121.537 119.910 1.627 RESID 171 (F): HA 4.692 4.692 4.607 0.085 RESID 171 (F): C 175.340 175.340 176.008 -0.668 RESID 171 (F): CA 57.515 57.515 57.106 0.409 RESID 171 (F): CB 39.733 39.733 40.579 -0.846 RESID 171 (F): H 8.364 8.364 8.396 -0.032 RESID 172 (I): N 123.567 123.567 124.870 -1.303 RESID 172 (I): HA 4.175 4.175 4.178 -0.003 RESID 172 (I): C 175.368 175.368 174.639 0.729 RESID 172 (I): CA 60.437 60.437 61.222 -0.785 RESID 172 (I): CB 39.111 39.111 36.884 2.227 RESID 172 (I): H 8.357 8.357 8.689 -0.332 RESID 173 (R): N 126.630 126.630 125.598 1.032 RESID 173 (R): HA 4.540 4.540 4.784 -0.244 RESID 173 (R): C 174.024 174.024 173.901 0.123 RESID 173 (R): CA 54.026 54.026 53.950 0.076 RESID 173 (R): CB 30.177 30.177 30.728 -0.551 RESID 173 (R): H 8.497 8.497 7.735 0.762 RESID 174 (P): HA 4.432 4.432 4.341 0.091 RESID 174 (P): C 177.033 177.033 176.649 0.384 RESID 174 (P): CA 62.986 62.986 65.733 -2.747 RESID 174 (P): CB 32.146 32.146 32.673 -0.527 RESID 175 (M): N 121.354 121.354 112.578 8.776 RESID 175 (M): HA 4.433 4.433 4.683 -0.250 RESID 175 (M): C 176.909 176.909 174.577 2.332 RESID 175 (M): CA 55.790 55.790 56.045 -0.255 RESID 175 (M): CB 32.922 32.922 34.119 -1.197 RESID 175 (M): H 8.624 8.624 7.884 0.740 RESID 176 (G): N 109.774 109.774 109.349 0.425 RESID 176 (G): C 173.994 173.994 172.472 1.522 RESID 176 (G): CA 45.245 45.245 45.027 0.218 RESID 176 (G): H 8.521 8.521 7.951 0.570 RESID 177 (L): N 120.972 120.972 117.818 3.154 RESID 177 (L): HA 4.299 4.299 4.958 -0.659 RESID 177 (L): C 178.027 178.027 176.842 1.185 RESID 177 (L): CA 55.010 55.010 53.272 1.738 RESID 177 (L): CB 42.716 42.716 43.740 -1.024 RESID 177 (L): H 8.188 8.188 8.119 0.069 RESID 178 (R): N 121.829 121.829 122.286 -0.457 RESID 178 (R): HA 3.932 3.932 4.287 -0.355 RESID 178 (R): C 175.675 175.675 175.621 0.054 RESID 178 (R): CA 57.426 57.426 56.971 0.455 RESID 178 (R): CB 30.615 30.615 30.664 -0.049 RESID 178 (R): H 8.676 8.676 8.748 -0.072 RESID 179 (Y): N 115.195 115.195 117.918 -2.723 RESID 179 (Y): HA 4.660 4.660 4.544 0.116 RESID 179 (Y): C 174.647 174.647 174.147 0.500 RESID 179 (Y): CA 56.794 56.794 56.888 -0.094 RESID 179 (Y): CB 40.680 40.680 40.664 0.016 RESID 179 (Y): H 7.149 7.149 7.641 -0.492 RESID 180 (K): N 118.411 118.411 123.943 -5.532 RESID 180 (K): HA 4.467 4.467 4.184 0.283 RESID 180 (K): C 177.159 177.159 175.299 1.860 RESID 180 (K): CA 56.282 56.282 56.560 -0.278 RESID 180 (K): CB 33.887 33.887 30.039 3.848 RESID 180 (K): H 8.749 8.749 7.696 1.053 RESID 181 (K): N 117.926 117.926 120.882 -2.956 RESID 181 (K): HA 5.144 5.144 4.701 0.443 RESID 181 (K): C 173.760 173.760 174.362 -0.602 RESID 181 (K): CA 54.499 54.499 55.987 -1.488 RESID 181 (K): CB 37.030 37.030 36.199 0.831 RESID 181 (K): H 7.934 7.934 8.324 -0.390 RESID 182 (A): N 121.012 121.012 126.718 -5.706 RESID 182 (A): HA 4.880 4.880 4.776 0.104 RESID 182 (A): C 175.287 175.287 174.983 0.304 RESID 182 (A): CA 49.657 49.657 50.441 -0.784 RESID 182 (A): CB 22.712 22.712 23.015 -0.303 RESID 182 (A): H 9.108 9.108 9.128 -0.020 RESID 183 (N): N 120.384 120.384 119.143 1.241 RESID 183 (N): HA 4.865 4.865 4.970 -0.105 RESID 183 (N): C 174.306 174.306 174.317 -0.011 RESID 183 (N): CA 52.808 52.808 52.131 0.677 RESID 183 (N): CB 37.769 37.769 38.786 -1.018 RESID 183 (N): H 9.303 9.303 8.616 0.687 RESID 184 (V): N 130.615 130.615 129.273 1.342 RESID 184 (V): HA 4.780 4.780 4.566 0.214 RESID 184 (V): C 174.479 174.479 175.605 -1.126 RESID 184 (V): CA 61.981 61.981 61.993 -0.012 RESID 184 (V): CB 32.983 32.983 32.294 0.689 RESID 184 (V): H 9.681 9.681 8.817 0.864 RESID 185 (T): N 125.106 125.106 124.965 0.141 RESID 185 (T): HA 5.321 5.321 4.855 0.466 RESID 185 (T): C 173.324 173.324 173.332 -0.008 RESID 185 (T): CA 61.313 61.313 61.884 -0.571 RESID 185 (T): CB 71.082 71.082 69.691 1.391 RESID 185 (T): H 9.208 9.208 9.015 0.193 RESID 186 (H): N 130.325 130.325 126.841 3.484 RESID 186 (H): HA 4.313 4.313 5.071 -0.758 RESID 186 (H): C 175.745 175.745 174.419 1.326 RESID 186 (H): CA 54.197 54.197 54.042 0.155 RESID 186 (H): CB 31.902 31.902 30.539 1.363 RESID 186 (H): H 9.248 9.248 9.394 -0.146 RESID 187 (P): HA 4.487 4.487 4.360 0.127 RESID 187 (P): C 177.240 177.240 178.006 -0.766 RESID 187 (P): CA 64.271 64.271 65.263 -0.992 RESID 187 (P): CB 31.891 31.891 31.968 -0.077 RESID 188 (T): N 114.479 114.479 110.427 4.052 RESID 188 (T): HA 4.510 4.510 4.231 0.279 RESID 188 (T): CA 63.550 63.550 64.425 -0.875 RESID 188 (T): CB 68.812 68.812 69.069 -0.257 RESID 188 (T): H 8.812 8.812 8.263 0.549 RESID 189 (L): N 121.471 121.471 119.902 1.569 RESID 189 (L): HA 4.176 4.176 4.449 -0.273 RESID 189 (L): CA 55.220 55.220 54.667 0.553 RESID 189 (L): CB 42.949 42.949 43.164 -0.215 RESID 189 (L): H 8.000 8.000 7.453 0.547 RESID 190 (N): N 114.729 114.729 117.142 -2.413 RESID 190 (N): HA 4.322 4.322 4.465 -0.143 RESID 190 (N): CA 54.349 54.349 54.322 0.027 RESID 190 (N): CB 36.868 36.868 37.693 -0.825 RESID 190 (N): H 8.439 8.439 8.139 0.300 RESID 191 (V): N 112.177 112.177 118.909 -6.732 RESID 191 (V): HA 4.657 4.657 4.491 0.166 RESID 191 (V): CA 59.835 59.835 61.245 -1.410 RESID 191 (V): CB 35.804 35.804 35.874 -0.070 RESID 191 (V): H 6.876 6.876 7.810 -0.934 RESID 192 (T): N 121.905 121.905 122.884 -0.979 RESID 192 (T): HA 5.592 5.592 5.325 0.267 RESID 192 (T): CA 61.990 61.990 60.171 1.819 RESID 192 (T): CB 70.701 70.701 69.613 1.088 RESID 192 (T): H 8.846 8.846 8.292 0.554 RESID 193 (V): N 123.840 123.840 128.269 -4.429 RESID 193 (V): HA 4.589 4.589 4.420 0.169 RESID 193 (V): C 174.017 174.017 174.169 -0.152 RESID 193 (V): CA 59.411 59.411 60.801 -1.391 RESID 193 (V): CB 35.872 35.872 35.726 0.146 RESID 193 (V): H 9.208 9.208 9.260 -0.052 RESID 194 (Q): N 124.177 124.177 126.262 -2.085 RESID 194 (Q): HA 5.346 5.346 4.786 0.560 RESID 194 (Q): C 175.635 175.635 175.104 0.531 RESID 194 (Q): CA 55.482 55.482 55.893 -0.411 RESID 194 (Q): CB 29.928 29.928 29.454 0.474 RESID 194 (Q): H 8.734 8.734 8.602 0.132 RESID 195 (L): N 125.422 125.422 128.429 -3.007 RESID 195 (L): HA 5.256 5.256 4.993 0.263 RESID 195 (L): C 174.002 174.002 174.188 -0.186 RESID 195 (L): CA 51.352 51.352 51.413 -0.061 RESID 195 (L): CB 45.187 45.187 44.012 1.175 RESID 195 (L): H 9.093 9.093 8.689 0.404 RESID 196 (P): HA 4.778 4.778 4.824 -0.046 RESID 196 (P): C 176.333 176.333 176.345 -0.012 RESID 196 (P): CA 62.654 62.654 62.314 0.340 RESID 196 (P): CB 33.095 33.095 32.360 0.735 RESID 197 (I): N 122.038 122.038 120.832 1.206 RESID 197 (I): HA 4.103 4.103 3.910 0.193 RESID 197 (I): C 176.160 176.160 176.334 -0.174 RESID 197 (I): CA 62.084 62.084 61.379 0.705 RESID 197 (I): CB 39.113 39.113 37.625 1.488 RESID 197 (I): H 8.048 8.048 8.149 -0.101 RESID 198 (L): N 127.609 127.609 130.357 -2.748 RESID 198 (L): HA 4.469 4.469 4.155 0.314 RESID 198 (L): C 177.255 177.255 177.130 0.125 RESID 198 (L): CA 56.144 56.144 57.182 -1.038 RESID 198 (L): CB 43.788 43.788 42.528 1.260 RESID 198 (L): H 9.379 9.379 8.426 0.953 RESID 199 (S): N 110.208 110.208 109.312 0.896 RESID 199 (S): HA 4.608 4.608 4.795 -0.187 RESID 199 (S): C 172.068 172.068 172.440 -0.372 RESID 199 (S): CA 58.459 58.459 57.592 0.868 RESID 199 (S): CB 64.522 64.522 66.185 -1.663 RESID 199 (S): H 7.790 7.790 7.614 0.175 RESID 200 (V): N 119.417 119.417 116.708 2.709 RESID 200 (V): HA 4.461 4.461 4.640 -0.179 RESID 200 (V): C 175.181 175.181 175.064 0.117 RESID 200 (V): CA 61.961 61.961 60.391 1.571 RESID 200 (V): CB 34.174 34.174 34.667 -0.493 RESID 200 (V): H 8.801 8.801 8.304 0.497 RESID 201 (K): N 128.363 128.363 124.812 3.551 RESID 201 (K): HA 4.285 4.285 4.628 -0.343 RESID 201 (K): C 176.327 176.327 175.183 1.144 RESID 201 (K): CA 56.231 56.231 54.120 2.111 RESID 201 (K): CB 33.008 33.008 33.756 -0.748 RESID 201 (K): H 8.792 8.792 8.879 -0.087 RESID 202 (K): N 124.034 124.034 124.328 -0.294 RESID 202 (K): HA 4.277 4.277 4.219 0.058 RESID 202 (K): C 175.309 175.309 176.069 -0.760 RESID 202 (K): CA 56.737 56.737 56.023 0.714 RESID 202 (K): CB 34.051 34.051 33.003 1.048 RESID 202 (K): H 8.459 8.459 8.534 -0.075 RESID 203 (N): N 124.113 124.113 126.127 -2.014 RESID 203 (N): HA 5.122 5.122 4.765 0.357 RESID 203 (N): C 174.325 174.325 175.048 -0.723 RESID 203 (N): CA 50.724 50.724 51.812 -1.088 RESID 203 (N): CB 39.436 39.436 38.311 1.125 RESID 203 (N): H 8.807 8.807 8.563 0.244 RESID 204 (P): HA 4.338 4.338 4.276 0.062 RESID 204 (P): C 177.070 177.070 176.902 0.168 RESID 204 (P): CA 64.056 64.056 64.329 -0.273 RESID 204 (P): CB 32.210 32.210 32.286 -0.076 RESID 205 (S): N 113.405 113.405 114.079 -0.674 RESID 205 (S): HA 4.409 4.409 4.521 -0.112 RESID 205 (S): C 173.886 173.886 173.038 0.848 RESID 205 (S): CA 59.106 59.106 58.458 0.648 RESID 205 (S): CB 63.490 63.490 62.956 0.534 RESID 205 (S): H 8.208 8.208 7.773 0.435 RESID 206 (N): N 119.676 119.676 124.553 -4.877 RESID 206 (N): HA 4.991 4.991 5.176 -0.185 RESID 206 (N): C 173.507 173.507 172.959 0.548 RESID 206 (N): CB 39.013 39.013 38.834 0.179 RESID 206 (N): H 7.858 7.858 8.354 -0.496 RESID 207 (P): HA 4.468 4.468 4.429 0.039 RESID 207 (P): C 177.593 177.593 176.418 1.175 RESID 207 (P): CA 64.074 64.074 63.446 0.628 RESID 207 (P): CB 32.192 32.192 31.946 0.246 RESID 208 (L): N 119.718 119.718 126.226 -6.508 RESID 208 (L): HA 4.249 4.249 4.588 -0.339 RESID 208 (L): C 177.857 177.857 176.892 0.965 RESID 208 (L): CA 56.117 56.117 54.286 1.831 RESID 208 (L): CB 41.737 41.737 40.680 1.057 RESID 208 (L): H 8.262 8.262 8.541 -0.279 RESID 209 (Y): N 118.906 118.906 122.566 -3.660 RESID 209 (Y): HA 4.579 4.579 4.218 0.361 RESID 209 (Y): C 176.746 176.746 176.996 -0.250 RESID 209 (Y): CB 37.843 37.843 38.923 -1.080 RESID 209 (Y): H 7.898 7.898 8.121 -0.223 RESID 210 (T): N 115.113 115.113 109.195 5.918 RESID 210 (T): HA 4.513 4.513 4.204 0.309 RESID 210 (T): C 175.002 175.002 174.537 0.465 RESID 210 (T): CA 63.531 63.531 62.360 1.171 RESID 210 (T): CB 69.387 69.387 70.185 -0.798 RESID 210 (T): H 7.913 7.913 8.218 -0.305 RESID 211 (Q): N 121.898 121.898 118.194 3.704 RESID 211 (Q): HA 4.259 4.259 4.023 0.236 RESID 211 (Q): C 176.295 176.295 176.872 -0.577 RESID 211 (Q): CA 56.469 56.469 56.841 -0.372 RESID 211 (Q): CB 29.197 29.197 27.139 2.058 RESID 211 (Q): H 8.260 8.260 8.524 -0.264 RESID 212 (L): N 120.746 120.746 120.286 0.460 RESID 212 (L): HA 4.304 4.304 4.213 0.091 RESID 212 (L): C 177.850 177.850 178.097 -0.247 RESID 212 (L): CA 55.182 55.182 56.812 -1.630 RESID 212 (L): CB 42.721 42.721 41.974 0.747 RESID 212 (L): H 8.188 8.188 7.641 0.547 RESID 213 (G): N 109.048 109.048 102.176 6.872 RESID 213 (G): C 173.603 173.603 174.906 -1.303 RESID 213 (G): CA 45.704 45.704 44.602 1.102 RESID 213 (G): H 8.403 8.403 8.362 0.041 RESID 214 (V): N 118.773 118.773 116.268 2.505 RESID 214 (V): HA 4.072 4.072 3.513 0.559 RESID 214 (V): C 175.476 175.476 175.250 0.226 RESID 214 (V): CA 62.328 62.328 65.128 -2.800 RESID 214 (V): CB 32.775 32.775 30.849 1.926 RESID 214 (V): H 7.664 7.664 7.536 0.128 RESID 215 (L): N 125.164 125.164 118.782 6.382 RESID 215 (L): HA 4.501 4.501 4.618 -0.117 RESID 215 (L): C 175.367 175.367 175.679 -0.312 RESID 215 (L): CA 54.124 54.124 53.924 0.200 RESID 215 (L): CB 41.988 41.988 44.032 -2.044 RESID 215 (L): H 8.596 8.596 7.927 0.669 RESID 216 (T): N 111.230 111.230 109.833 1.397 RESID 216 (T): HA 4.747 4.747 4.720 0.027 RESID 216 (T): C 174.661 174.661 174.365 0.296 RESID 216 (T): CA 59.046 59.046 60.180 -1.134 RESID 216 (T): CB 72.100 72.100 70.744 1.356 RESID 216 (T): H 7.301 7.301 8.339 -1.038 RESID 217 (K): N 125.488 125.488 122.456 3.032 RESID 217 (K): HA 3.919 3.919 4.049 -0.130 RESID 217 (K): C 177.698 177.698 177.518 0.180 RESID 217 (K): CA 59.931 59.931 56.910 3.021 RESID 217 (K): CB 32.341 32.341 32.178 0.162 RESID 217 (K): H 9.199 9.199 8.593 0.606 RESID 218 (G): N 115.540 115.540 111.276 4.264 RESID 218 (G): C 174.609 174.609 174.517 0.092 RESID 218 (G): CA 44.893 44.893 44.689 0.204 RESID 218 (G): H 8.911 8.911 9.272 -0.361 RESID 219 (T): N 119.730 119.730 118.301 1.429 RESID 219 (T): HA 4.214 4.214 4.293 -0.079 RESID 219 (T): C 172.870 172.870 174.185 -1.315 RESID 219 (T): CA 65.228 65.228 64.168 1.060 RESID 219 (T): CB 69.773 69.773 69.432 0.341 RESID 219 (T): H 8.284 8.284 7.419 0.865 RESID 220 (I): N 127.765 127.765 126.622 1.143 RESID 220 (I): HA 5.078 5.078 4.704 0.374 RESID 220 (I): C 175.269 175.269 175.282 -0.013 RESID 220 (I): CA 59.781 59.781 59.901 -0.120 RESID 220 (I): CB 37.135 37.135 37.316 -0.181 RESID 220 (I): H 9.105 9.105 7.970 1.135 RESID 221 (I): N 119.664 119.664 121.196 -1.532 RESID 221 (I): HA 5.130 5.130 5.087 0.043 RESID 221 (I): C 173.366 173.366 173.957 -0.591 RESID 221 (I): CA 58.756 58.756 58.746 0.010 RESID 221 (I): CB 41.040 41.040 42.691 -1.651 RESID 221 (I): H 9.396 9.396 9.266 0.130 RESID 222 (E): N 124.036 124.036 122.576 1.460 RESID 222 (E): HA 5.224 5.224 4.882 0.342 RESID 222 (E): C 176.422 176.422 175.233 1.189 RESID 222 (E): CA 53.934 53.934 54.690 -0.756 RESID 222 (E): CB 31.947 31.947 32.198 -0.251 RESID 222 (E): H 8.925 8.925 8.739 0.186 RESID 223 (V): N 120.364 120.364 120.425 -0.061 RESID 223 (V): HA 5.241 5.241 4.504 0.737 RESID 223 (V): C 174.299 174.299 173.603 0.696 RESID 223 (V): CA 58.105 58.105 59.456 -1.351 RESID 223 (V): CB 34.749 34.749 35.324 -0.575 RESID 223 (V): H 9.263 9.263 8.987 0.276 RESID 224 (N): N 117.075 117.075 121.705 -4.630 RESID 224 (N): HA 4.823 4.823 5.186 -0.363 RESID 224 (N): C 175.775 175.775 174.807 0.968 RESID 224 (N): CA 51.676 51.676 52.425 -0.749 RESID 224 (N): CB 38.253 38.253 40.171 -1.918 RESID 224 (N): H 8.145 8.145 8.891 -0.746 RESID 225 (V): N 118.114 118.114 129.459 -11.345 RESID 225 (V): HA 4.208 4.208 4.241 -0.033 RESID 225 (V): C 176.503 176.503 174.564 1.939 RESID 225 (V): CA 61.270 61.270 60.833 0.437 RESID 225 (V): CB 31.535 31.535 31.294 0.241 RESID 225 (V): H 8.061 8.061 8.468 -0.407 RESID 226 (S): N 117.767 117.767 125.514 -7.747 RESID 226 (S): HA 4.106 4.106 4.580 -0.474 RESID 226 (S): CB 63.326 63.326 64.010 -0.684 RESID 226 (S): H 8.288 8.288 8.071 0.217 RESID 227 (D): HA 4.592 4.592 4.513 0.079 RESID 227 (D): C 176.461 176.461 177.504 -1.043 RESID 227 (D): CA 54.798 54.798 56.325 -1.527 RESID 227 (D): CB 40.675 40.675 41.190 -0.514 RESID 227 (D): H 8.328 8.328 8.606 -0.278 RESID 228 (L): N 120.955 120.955 115.483 5.472 RESID 228 (L): HA 4.067 4.067 3.971 0.096 RESID 228 (L): C 178.213 178.213 176.841 1.372 RESID 228 (L): CA 55.586 55.586 55.337 0.249 RESID 228 (L): CB 41.627 41.627 41.131 0.496 RESID 228 (L): H 7.899 7.899 8.440 -0.541 RESID 229 (G): N 107.780 107.780 105.268 2.512 RESID 229 (G): C 173.938 173.938 174.039 -0.101 RESID 229 (G): CA 45.781 45.781 45.152 0.629 RESID 229 (G): H 8.260 8.260 8.171 0.089 RESID 230 (I): N 119.892 119.892 114.566 5.326 RESID 230 (I): HA 4.195 4.195 4.710 -0.515 RESID 230 (I): C 176.126 176.126 174.150 1.976 RESID 230 (I): CA 61.273 61.273 59.175 2.098 RESID 230 (I): CB 39.055 39.055 40.843 -1.788 RESID 230 (I): H 8.002 8.002 7.839 0.163 RESID 231 (V): N 124.417 124.417 120.691 3.726 RESID 231 (V): HA 4.128 4.128 4.345 -0.217 RESID 231 (V): C 176.584 176.584 175.158 1.426 RESID 231 (V): CA 63.079 63.079 62.056 1.024 RESID 231 (V): CB 32.462 32.462 32.414 0.048 RESID 231 (V): H 8.356 8.356 8.306 0.050 RESID 232 (T): N 117.583 117.583 121.985 -4.402 RESID 232 (T): HA 4.448 4.448 4.540 -0.092 RESID 232 (T): C 175.049 175.049 174.112 0.937 RESID 232 (T): CA 61.668 61.668 61.391 0.277 RESID 232 (T): CB 70.458 70.458 69.981 0.477 RESID 232 (T): H 8.227 8.227 8.110 0.117 RESID 233 (A): N 124.447 124.447 128.599 -4.152 RESID 233 (A): HA 4.307 4.307 4.020 0.287 RESID 233 (A): C 178.159 178.159 177.823 0.336 RESID 233 (A): CA 53.632 53.632 53.541 0.091 RESID 233 (A): CB 18.917 18.917 17.755 1.162 RESID 233 (A): H 8.526 8.526 8.864 -0.338 RESID 234 (S): N 112.507 112.507 109.841 2.666 RESID 234 (S): HA 4.428 4.428 4.045 0.383 RESID 234 (S): C 175.019 175.019 175.083 -0.064 RESID 234 (S): CA 58.865 58.865 59.728 -0.863 RESID 234 (S): CB 63.512 63.512 62.288 1.224 RESID 234 (S): H 8.218 8.218 8.663 -0.445 RESID 235 (G): N 110.835 110.835 107.425 3.410 RESID 235 (G): C 173.963 173.963 175.290 -1.327 RESID 235 (G): CA 45.331 45.331 45.910 -0.579 RESID 235 (G): H 8.220 8.220 8.455 -0.235 RESID 236 (K): N 120.718 120.718 119.159 1.559 RESID 236 (K): HA 4.459 4.459 4.029 0.430 RESID 236 (K): C 176.376 176.376 177.299 -0.923 RESID 236 (K): CA 56.306 56.306 58.666 -2.360 RESID 236 (K): CB 33.055 33.055 32.363 0.692 RESID 236 (K): H 8.236 8.236 7.908 0.328 RESID 237 (I): N 121.996 121.996 112.141 9.855 RESID 237 (I): HA 4.260 4.260 4.553 -0.293 RESID 237 (I): C 175.363 175.363 175.198 0.165 RESID 237 (I): CA 60.337 60.337 59.756 0.581 RESID 237 (I): CB 38.979 38.979 36.950 2.029 RESID 237 (I): H 8.219 8.219 7.422 0.797 RESID 238 (A): N 128.866 128.866 124.768 4.098 RESID 238 (A): HA 4.551 4.551 4.354 0.197 RESID 238 (A): C 178.539 178.539 176.425 2.114 RESID 238 (A): CA 52.152 52.152 52.276 -0.124 RESID 238 (A): CB 19.485 19.485 18.545 0.940 RESID 238 (A): H 8.666 8.666 7.274 1.392 RESID 239 (W): N 125.192 125.192 125.089 0.103 RESID 239 (W): HA 4.553 4.553 4.699 -0.146 RESID 239 (W): C 176.067 176.067 174.783 1.284 RESID 239 (W): CA 58.255 58.255 55.732 2.523 RESID 239 (W): CB 29.110 29.110 33.196 -4.086 RESID 239 (W): H 8.919 8.919 7.920 0.999 RESID 240 (G): N 110.297 110.297 110.329 -0.032 RESID 240 (G): CA 44.765 44.765 44.426 0.339 RESID 240 (G): H 7.861 7.861 8.843 -0.982 RESID 241 (R): HA 5.449 5.449 4.668 0.781 RESID 242 (Y): N 115.177 115.177 119.151 -3.974 RESID 242 (Y): HA 5.856 5.856 5.665 0.191 RESID 242 (Y): C 175.079 175.079 175.400 -0.321 RESID 242 (Y): CA 56.324 56.324 57.170 -0.847 RESID 242 (Y): CB 41.276 41.276 40.450 0.826 RESID 242 (Y): H 7.157 7.157 8.628 -1.471 RESID 243 (A): N 123.753 123.753 123.510 0.243 RESID 243 (A): HA 5.180 5.180 5.087 0.093 RESID 243 (A): C 173.394 173.394 175.478 -2.084 RESID 243 (A): CA 50.169 50.169 49.720 0.449 RESID 243 (A): CB 24.353 24.353 22.608 1.746 RESID 243 (A): H 9.561 9.561 9.142 0.419 RESID 244 (Q): N 121.500 121.500 120.056 1.444 RESID 244 (Q): HA 5.176 5.176 5.250 -0.074 RESID 244 (Q): C 175.512 175.512 176.034 -0.522 RESID 244 (Q): CA 53.952 53.952 53.983 -0.031 RESID 244 (Q): CB 32.242 32.242 31.113 1.129 RESID 244 (Q): H 9.210 9.210 8.790 0.420 RESID 245 (I): N 127.583 127.583 126.263 1.320 RESID 245 (I): HA 4.438 4.438 4.327 0.111 RESID 245 (I): C 178.905 178.905 175.316 3.589 RESID 245 (I): CA 64.004 64.004 61.735 2.269 RESID 245 (I): CB 37.597 37.597 38.243 -0.646 RESID 245 (I): H 9.191 9.191 9.130 0.061 RESID 246 (T): N 120.784 120.784 123.480 -2.696 RESID 246 (T): HA 4.449 4.449 4.596 -0.147 RESID 246 (T): C 173.716 173.716 172.873 0.843 RESID 246 (T): CA 61.873 61.873 59.641 2.232 RESID 246 (T): CB 70.087 70.087 69.501 0.586 RESID 246 (T): H 9.423 9.423 8.926 0.497 RESID 247 (N): N 125.130 125.130 126.037 -0.907 RESID 247 (N): HA 5.081 5.081 4.764 0.317 RESID 247 (N): C 170.873 170.873 174.477 -3.604 RESID 247 (N): CA 51.058 51.058 52.912 -1.854 RESID 247 (N): CB 39.295 39.295 38.835 0.460 RESID 247 (N): H 8.137 8.137 8.625 -0.488 RESID 248 (N): N 113.422 113.422 120.686 -7.264 RESID 248 (N): HA 5.454 5.454 5.157 0.297 RESID 248 (N): C 173.800 173.800 173.946 -0.146 RESID 248 (N): CA 50.069 50.069 51.463 -1.394 RESID 248 (N): CB 39.193 39.193 39.640 -0.447 RESID 248 (N): H 8.056 8.056 8.911 -0.855 RESID 249 (P): HA 4.409 4.409 4.446 -0.037 RESID 249 (P): C 177.834 177.834 178.407 -0.573 RESID 249 (P): CA 65.750 65.750 64.918 0.832 RESID 249 (P): CB 32.889 32.889 31.910 0.979 RESID 250 (E): N 115.320 115.320 118.695 -3.375 RESID 250 (E): HA 4.202 4.202 4.076 0.126 RESID 250 (E): C 177.711 177.711 177.470 0.241 RESID 250 (E): CA 58.733 58.733 58.937 -0.204 RESID 250 (E): CB 29.012 29.012 29.039 -0.027 RESID 250 (E): H 9.024 9.024 8.641 0.383 RESID 251 (N): N 115.277 115.277 116.744 -1.467 RESID 251 (N): HA 4.824 4.824 4.660 0.164 RESID 251 (N): C 176.589 176.589 176.839 -0.250 RESID 251 (N): CA 54.412 54.412 54.318 0.094 RESID 251 (N): CB 40.176 40.176 39.291 0.885 RESID 251 (N): H 7.607 7.607 7.680 -0.073 RESID 252 (D): N 117.480 117.480 118.249 -0.769 RESID 252 (D): HA 4.624 4.624 4.685 -0.061 RESID 252 (D): C 177.836 177.836 177.374 0.462 RESID 252 (D): CA 55.792 55.792 54.588 1.204 RESID 252 (D): CB 42.149 42.149 41.928 0.221 RESID 252 (D): H 8.071 8.071 8.298 -0.227 RESID 253 (G): N 108.124 108.124 105.957 2.167 RESID 253 (G): C 172.696 172.696 173.923 -1.227 RESID 253 (G): CA 46.109 46.109 44.942 1.167 RESID 253 (G): H 8.532 8.532 8.015 0.517 RESID 254 (C): N 110.686 110.686 116.478 -5.792 RESID 254 (C): HA 4.377 4.377 4.692 -0.316 RESID 254 (C): C 171.564 171.564 172.750 -1.186 RESID 254 (C): CA 54.893 54.893 56.588 -1.695 RESID 254 (C): CB 29.976 29.976 29.921 0.055 RESID 254 (C): H 7.396 7.396 7.393 0.003 RESID 255 (V): N 120.342 120.342 122.347 -2.005 RESID 255 (V): HA 4.073 4.073 4.049 0.024 RESID 255 (V): C 173.260 173.260 174.532 -1.272 RESID 255 (V): CA 62.205 62.205 63.466 -1.261 RESID 255 (V): CB 33.342 33.342 32.049 1.293 RESID 255 (V): H 9.075 9.075 8.631 0.444 RESID 256 (N): N 125.659 125.659 126.208 -0.549 RESID 256 (N): HA 5.524 5.524 5.327 0.197 RESID 256 (N): C 174.084 174.084 173.807 0.277 RESID 256 (N): CA 50.789 50.789 52.311 -1.522 RESID 256 (N): CB 39.608 39.608 42.159 -2.551 RESID 256 (N): H 8.588 8.588 7.994 0.594 RESID 257 (A): N 123.453 123.453 122.747 0.706 RESID 257 (A): HA 5.336 5.336 5.401 -0.065 RESID 257 (A): C 173.777 173.777 174.783 -1.006 RESID 257 (A): CA 50.698 50.698 50.119 0.579 RESID 257 (A): CB 24.179 24.179 23.110 1.069 RESID 257 (A): H 8.966 8.966 9.076 -0.110 RESID 258 (V): N 120.758 120.758 122.193 -1.435 RESID 258 (V): HA 5.036 5.036 4.771 0.265 RESID 258 (V): CA 58.376 58.376 59.877 -1.501 RESID 258 (V): CB 34.600 34.600 36.048 -1.448 RESID 258 (V): H 8.959 8.959 8.755 0.204 RESID 259 (L): N 130.103 130.103 130.312 -0.209 RESID 259 (L): HA 3.949 3.949 4.671 -0.722 RESID 259 (L): C 176.255 176.255 175.484 0.771 RESID 259 (L): CA 55.787 55.787 53.657 2.131 RESID 259 (L): CB 44.138 44.138 43.818 0.320 RESID 259 (L): H 8.540 8.540 7.823 0.717 RESID 260 (L): N 125.895 125.895 126.303 -0.408 RESID 260 (L): HA 4.384 4.384 4.760 -0.376 RESID 260 (L): C 176.602 176.602 175.631 0.971 RESID 260 (L): CA 55.241 55.241 54.550 0.691 RESID 260 (L): CB 40.474 40.474 42.305 -1.831 RESID 260 (L): H 8.361 8.361 8.384 -0.023 N HA C CA CB H RESID 170 (R): 0.713 0.081 0.015 1.051 -0.156 0.279 RESID 171 (F): 1.627 0.085 -0.668 0.409 -0.846 -0.032 RESID 172 (I): -1.303 -0.003 0.729 -0.785 2.227 -0.332 RESID 173 (R): 1.032 -0.244 0.123 0.076 -0.551 0.762 RESID 174 (P): ----- 0.091 0.384 -2.747 -0.527 ----- RESID 175 (M): 8.776 -0.250 2.332 -0.255 -1.197 0.740 RESID 176 (G): 0.425 ----- 1.522 0.218 ----- 0.570 RESID 177 (L): 3.154 -0.659 1.185 1.738 -1.024 0.069 RESID 178 (R): -0.457 -0.355 0.054 0.455 -0.049 -0.072 RESID 179 (Y): -2.723 0.116 0.500 -0.094 0.016 -0.492 RESID 180 (K): -5.532 0.283 1.860 -0.278 3.848 1.053 RESID 181 (K): -2.956 0.443 -0.602 -1.488 0.831 -0.390 RESID 182 (A): -5.706 0.104 0.304 -0.784 -0.303 -0.020 RESID 183 (N): 1.241 -0.105 -0.011 0.677 -1.018 0.687 RESID 184 (V): 1.342 0.214 -1.126 -0.012 0.689 0.864 RESID 185 (T): 0.141 0.466 -0.008 -0.571 1.391 0.193 RESID 186 (H): 3.484 -0.758 1.326 0.155 1.363 -0.146 RESID 187 (P): ----- 0.127 -0.766 -0.992 -0.077 ----- RESID 188 (T): 4.052 0.279 ----- -0.875 -0.257 0.549 RESID 189 (L): 1.569 -0.273 ----- 0.553 -0.215 0.547 RESID 190 (N): -2.413 -0.143 ----- 0.027 -0.825 0.300 RESID 191 (V): -6.732 0.166 ----- -1.410 -0.070 -0.934 RESID 192 (T): -0.979 0.267 ----- 1.819 1.088 0.554 RESID 193 (V): -4.429 0.169 -0.152 -1.391 0.146 -0.052 RESID 194 (Q): -2.085 0.560 0.531 -0.411 0.474 0.132 RESID 195 (L): -3.007 0.263 -0.186 -0.061 1.175 0.404 RESID 196 (P): ----- -0.046 -0.012 0.340 0.735 ----- RESID 197 (I): 1.206 0.193 -0.174 0.705 1.488 -0.101 RESID 198 (L): -2.748 0.314 0.125 -1.038 1.260 0.953 RESID 199 (S): 0.896 -0.187 -0.372 0.868 -1.663 0.175 RESID 200 (V): 2.709 -0.179 0.117 1.571 -0.493 0.497 RESID 201 (K): 3.551 -0.343 1.144 2.111 -0.748 -0.087 RESID 202 (K): -0.294 0.058 -0.760 0.714 1.048 -0.075 RESID 203 (N): -2.014 0.357 -0.723 -1.088 1.125 0.244 RESID 204 (P): ----- 0.062 0.168 -0.273 -0.076 ----- RESID 205 (S): -0.674 -0.112 0.848 0.648 0.534 0.435 RESID 206 (N): -4.877 -0.185 0.548 ----- 0.179 -0.496 RESID 207 (P): ----- 0.039 1.175 0.628 0.246 ----- RESID 208 (L): -6.508 -0.339 0.965 1.831 1.057 -0.279 RESID 209 (Y): -3.660 0.361 -0.250 ----- -1.080 -0.223 RESID 210 (T): 5.918 0.309 0.465 1.171 -0.798 -0.305 RESID 211 (Q): 3.704 0.236 -0.577 -0.372 2.058 -0.264 RESID 212 (L): 0.460 0.091 -0.247 -1.630 0.747 0.547 RESID 213 (G): 6.872 ----- -1.303 1.102 ----- 0.041 RESID 214 (V): 2.505 0.559 0.226 -2.800 1.926 0.128 RESID 215 (L): 6.382 -0.117 -0.312 0.200 -2.044 0.669 RESID 216 (T): 1.397 0.027 0.296 -1.134 1.356 -1.038 RESID 217 (K): 3.032 -0.130 0.180 3.021 0.162 0.606 RESID 218 (G): 4.264 ----- 0.092 0.204 ----- -0.361 RESID 219 (T): 1.429 -0.079 -1.315 1.060 0.341 0.865 RESID 220 (I): 1.143 0.374 -0.013 -0.120 -0.181 1.135 RESID 221 (I): -1.532 0.043 -0.591 0.010 -1.651 0.130 RESID 222 (E): 1.460 0.342 1.189 -0.756 -0.251 0.186 RESID 223 (V): -0.061 0.737 0.696 -1.351 -0.575 0.276 RESID 224 (N): -4.630 -0.363 0.968 -0.749 -1.918 -0.746 RESID 225 (V): -11.345 -0.033 1.939 0.437 0.241 -0.407 RESID 226 (S): -7.747 -0.474 ----- ----- -0.684 0.217 RESID 227 (D): ----- 0.079 -1.043 -1.527 -0.514 -0.278 RESID 228 (L): 5.472 0.096 1.372 0.249 0.496 -0.541 RESID 229 (G): 2.512 ----- -0.101 0.629 ----- 0.089 RESID 230 (I): 5.326 -0.515 1.976 2.098 -1.788 0.163 RESID 231 (V): 3.726 -0.217 1.426 1.024 0.048 0.050 RESID 232 (T): -4.402 -0.092 0.937 0.277 0.477 0.117 RESID 233 (A): -4.152 0.287 0.336 0.091 1.162 -0.338 RESID 234 (S): 2.666 0.383 -0.064 -0.863 1.224 -0.445 RESID 235 (G): 3.410 ----- -1.327 -0.579 ----- -0.235 RESID 236 (K): 1.559 0.430 -0.923 -2.360 0.692 0.328 RESID 237 (I): 9.855 -0.293 0.165 0.581 2.029 0.797 RESID 238 (A): 4.098 0.197 2.114 -0.124 0.940 1.392 RESID 239 (W): 0.103 -0.146 1.284 2.523 -4.086 0.999 RESID 240 (G): -0.032 ----- ----- 0.339 ----- -0.982 RESID 241 (R): ----- 0.781 ----- ----- ----- ----- RESID 242 (Y): -3.974 0.191 -0.321 -0.847 0.826 -1.471 RESID 243 (A): 0.243 0.093 -2.084 0.449 1.746 0.419 RESID 244 (Q): 1.444 -0.074 -0.522 -0.031 1.129 0.420 RESID 245 (I): 1.320 0.111 3.589 2.269 -0.646 0.061 RESID 246 (T): -2.696 -0.147 0.843 2.232 0.586 0.497 RESID 247 (N): -0.907 0.317 -3.604 -1.854 0.460 -0.488 RESID 248 (N): -7.264 0.297 -0.146 -1.394 -0.447 -0.855 RESID 249 (P): ----- -0.037 -0.573 0.832 0.979 ----- RESID 250 (E): -3.375 0.126 0.241 -0.204 -0.027 0.383 RESID 251 (N): -1.467 0.164 -0.250 0.094 0.885 -0.073 RESID 252 (D): -0.769 -0.061 0.462 1.204 0.221 -0.227 RESID 253 (G): 2.167 ----- -1.227 1.167 ----- 0.517 RESID 254 (C): -5.792 -0.316 -1.186 -1.695 0.055 0.003 RESID 255 (V): -2.005 0.024 -1.272 -1.261 1.293 0.444 RESID 256 (N): -0.549 0.197 0.277 -1.522 -2.551 0.594 RESID 257 (A): 0.706 -0.065 -1.006 0.579 1.069 -0.110 RESID 258 (V): -1.435 0.265 ----- -1.501 -1.448 0.204 RESID 259 (L): -0.209 -0.722 0.771 2.131 0.320 0.717 RESID 260 (L): -0.408 -0.376 0.971 0.691 -1.831 -0.023 DATA CS_STAT_INFO N RMS: 3.759 ppm Count: 84 Average Difference: 0.053 +/- 3.781 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 99 Average Difference: -0.045 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 83 Average Difference: -0.166 +/- 1.059 ppm DATA CS_STAT_INFO CA RMS: 1.195 ppm Count: 88 Average Difference: -0.050 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 1.205 ppm Count: 84 Average Difference: -0.154 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 85 Average Difference: -0.119 +/- 0.527 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 169 (E): N 123.017 123.017 123.262 -0.245 RESID 169 (E): HA 4.218 4.218 4.311 -0.093 RESID 169 (E): C 175.857 175.857 175.888 -0.031 RESID 169 (E): CA 56.438 56.438 56.147 0.291 RESID 169 (E): CB 30.555 30.555 28.051 2.504 RESID 169 (E): H 8.234 8.234 8.471 -0.237 RESID 170 (R): N 121.590 121.590 119.867 1.723 RESID 170 (R): HA 4.221 4.221 4.510 -0.289 RESID 170 (R): C 175.632 175.632 175.518 0.114 RESID 170 (R): CA 56.653 56.653 54.471 2.182 RESID 170 (R): CB 30.939 30.939 33.101 -2.162 RESID 170 (R): H 8.360 8.360 7.971 0.389 RESID 171 (F): N 121.537 121.537 121.398 0.139 RESID 171 (F): HA 4.692 4.692 4.888 -0.196 RESID 171 (F): C 175.340 175.340 175.890 -0.550 RESID 171 (F): CA 57.515 57.515 57.372 0.143 RESID 171 (F): CB 39.733 39.733 39.421 0.312 RESID 171 (F): H 8.364 8.364 8.044 0.320 RESID 172 (I): N 123.567 123.567 120.187 3.380 RESID 172 (I): HA 4.175 4.175 3.833 0.342 RESID 172 (I): C 175.368 175.368 174.815 0.553 RESID 172 (I): CA 60.437 60.437 61.544 -1.107 RESID 172 (I): CB 39.111 39.111 38.044 1.067 RESID 172 (I): H 8.357 8.357 8.546 -0.189 RESID 173 (R): N 126.630 126.630 121.887 4.743 RESID 173 (R): HA 4.540 4.540 4.144 0.396 RESID 173 (R): C 174.024 174.024 175.184 -1.160 RESID 173 (R): CA 54.026 54.026 55.908 -1.882 RESID 173 (R): CB 30.177 30.177 29.224 0.953 RESID 173 (R): H 8.497 8.497 8.497 -0.000 RESID 174 (P): HA 4.432 4.432 4.348 0.084 RESID 174 (P): C 177.033 177.033 177.254 -0.221 RESID 174 (P): CA 62.986 62.986 65.267 -2.281 RESID 174 (P): CB 32.146 32.146 32.371 -0.225 RESID 175 (M): N 121.354 121.354 114.548 6.806 RESID 175 (M): HA 4.433 4.433 4.482 -0.049 RESID 175 (M): C 176.909 176.909 174.379 2.530 RESID 175 (M): CA 55.790 55.790 55.670 0.120 RESID 175 (M): CB 32.922 32.922 33.666 -0.744 RESID 175 (M): H 8.624 8.624 7.782 0.842 RESID 176 (G): N 109.774 109.774 106.999 2.775 RESID 176 (G): C 173.994 173.994 172.281 1.713 RESID 176 (G): CA 45.245 45.245 44.658 0.587 RESID 176 (G): H 8.521 8.521 7.894 0.627 RESID 177 (L): N 120.972 120.972 116.573 4.399 RESID 177 (L): HA 4.299 4.299 4.803 -0.504 RESID 177 (L): C 178.027 178.027 177.296 0.731 RESID 177 (L): CA 55.010 55.010 53.414 1.596 RESID 177 (L): CB 42.716 42.716 44.532 -1.815 RESID 177 (L): H 8.188 8.188 8.158 0.030 RESID 178 (R): N 121.829 121.829 119.540 2.289 RESID 178 (R): HA 3.932 3.932 4.162 -0.230 RESID 178 (R): C 175.675 175.675 175.471 0.204 RESID 178 (R): CA 57.426 57.426 57.920 -0.494 RESID 178 (R): CB 30.615 30.615 30.422 0.193 RESID 178 (R): H 8.676 8.676 8.623 0.053 RESID 179 (Y): N 115.195 115.195 117.767 -2.572 RESID 179 (Y): HA 4.660 4.660 4.497 0.163 RESID 179 (Y): C 174.647 174.647 174.206 0.441 RESID 179 (Y): CA 56.794 56.794 57.667 -0.873 RESID 179 (Y): CB 40.680 40.680 40.809 -0.129 RESID 179 (Y): H 7.149 7.149 7.719 -0.570 RESID 180 (K): N 118.411 118.411 125.614 -7.203 RESID 180 (K): HA 4.467 4.467 4.300 0.167 RESID 180 (K): C 177.159 177.159 175.519 1.640 RESID 180 (K): CA 56.282 56.282 55.781 0.501 RESID 180 (K): CB 33.887 33.887 31.325 2.562 RESID 180 (K): H 8.749 8.749 7.875 0.874 RESID 181 (K): N 117.926 117.926 121.977 -4.051 RESID 181 (K): HA 5.144 5.144 4.981 0.163 RESID 181 (K): C 173.760 173.760 175.049 -1.289 RESID 181 (K): CA 54.499 54.499 55.051 -0.552 RESID 181 (K): CB 37.030 37.030 37.363 -0.333 RESID 181 (K): H 7.934 7.934 7.966 -0.032 RESID 182 (A): N 121.012 121.012 123.840 -2.828 RESID 182 (A): HA 4.880 4.880 4.721 0.159 RESID 182 (A): C 175.287 175.287 174.963 0.324 RESID 182 (A): CA 49.657 49.657 50.600 -0.943 RESID 182 (A): CB 22.712 22.712 22.898 -0.186 RESID 182 (A): H 9.108 9.108 8.993 0.115 RESID 183 (N): N 120.384 120.384 119.829 0.555 RESID 183 (N): HA 4.865 4.865 5.003 -0.138 RESID 183 (N): C 174.306 174.306 174.577 -0.271 RESID 183 (N): CA 52.808 52.808 53.276 -0.468 RESID 183 (N): CB 37.769 37.769 38.687 -0.918 RESID 183 (N): H 9.303 9.303 8.294 1.009 RESID 184 (V): N 130.615 130.615 127.672 2.943 RESID 184 (V): HA 4.780 4.780 4.343 0.437 RESID 184 (V): C 174.479 174.479 175.769 -1.290 RESID 184 (V): CA 61.981 61.981 62.725 -0.744 RESID 184 (V): CB 32.983 32.983 31.720 1.263 RESID 184 (V): H 9.681 9.681 8.696 0.985 RESID 185 (T): N 125.106 125.106 125.536 -0.430 RESID 185 (T): HA 5.321 5.321 5.109 0.212 RESID 185 (T): C 173.324 173.324 173.477 -0.153 RESID 185 (T): CA 61.313 61.313 61.381 -0.068 RESID 185 (T): CB 71.082 71.082 70.056 1.026 RESID 185 (T): H 9.208 9.208 9.111 0.097 RESID 186 (H): N 130.325 130.325 126.979 3.346 RESID 186 (H): HA 4.313 4.313 5.243 -0.930 RESID 186 (H): C 175.745 175.745 174.547 1.198 RESID 186 (H): CA 54.197 54.197 53.985 0.212 RESID 186 (H): CB 31.902 31.902 31.162 0.740 RESID 186 (H): H 9.248 9.248 8.942 0.306 RESID 187 (P): HA 4.487 4.487 4.403 0.084 RESID 187 (P): C 177.240 177.240 178.294 -1.054 RESID 187 (P): CA 64.271 64.271 64.859 -0.588 RESID 187 (P): CB 31.891 31.891 31.982 -0.091 RESID 188 (T): N 114.479 114.479 112.796 1.683 RESID 188 (T): HA 4.510 4.510 4.150 0.360 RESID 188 (T): CA 63.550 63.550 65.137 -1.587 RESID 188 (T): CB 68.812 68.812 68.928 -0.116 RESID 188 (T): H 8.812 8.812 8.474 0.338 RESID 189 (L): N 121.471 121.471 119.406 2.065 RESID 189 (L): HA 4.176 4.176 4.416 -0.240 RESID 189 (L): CA 55.220 55.220 54.839 0.381 RESID 189 (L): CB 42.949 42.949 42.989 -0.040 RESID 189 (L): H 8.000 8.000 7.691 0.309 RESID 190 (N): N 114.729 114.729 117.002 -2.273 RESID 190 (N): HA 4.322 4.322 4.471 -0.149 RESID 190 (N): CA 54.349 54.349 54.342 0.007 RESID 190 (N): CB 36.868 36.868 37.581 -0.713 RESID 190 (N): H 8.439 8.439 8.119 0.320 RESID 191 (V): N 112.177 112.177 119.030 -6.853 RESID 191 (V): HA 4.657 4.657 4.499 0.158 RESID 191 (V): CA 59.835 59.835 60.812 -0.977 RESID 191 (V): CB 35.804 35.804 36.135 -0.331 RESID 191 (V): H 6.876 6.876 7.749 -0.873 RESID 192 (T): N 121.905 121.905 122.661 -0.756 RESID 192 (T): HA 5.592 5.592 5.119 0.473 RESID 192 (T): CA 61.990 61.990 60.051 1.939 RESID 192 (T): CB 70.701 70.701 69.402 1.299 RESID 192 (T): H 8.846 8.846 8.294 0.552 RESID 193 (V): N 123.840 123.840 128.151 -4.311 RESID 193 (V): HA 4.589 4.589 4.391 0.198 RESID 193 (V): C 174.017 174.017 174.164 -0.147 RESID 193 (V): CA 59.411 59.411 60.891 -1.480 RESID 193 (V): CB 35.872 35.872 35.408 0.464 RESID 193 (V): H 9.208 9.208 9.156 0.052 RESID 194 (Q): N 124.177 124.177 127.257 -3.080 RESID 194 (Q): HA 5.346 5.346 4.748 0.598 RESID 194 (Q): C 175.635 175.635 174.874 0.761 RESID 194 (Q): CA 55.482 55.482 56.132 -0.650 RESID 194 (Q): CB 29.928 29.928 29.243 0.685 RESID 194 (Q): H 8.734 8.734 8.624 0.110 RESID 195 (L): N 125.422 125.422 128.051 -2.629 RESID 195 (L): HA 5.256 5.256 4.936 0.320 RESID 195 (L): C 174.002 174.002 174.167 -0.165 RESID 195 (L): CA 51.352 51.352 51.501 -0.149 RESID 195 (L): CB 45.187 45.187 44.054 1.133 RESID 195 (L): H 9.093 9.093 8.705 0.388 RESID 196 (P): HA 4.778 4.778 4.788 -0.010 RESID 196 (P): C 176.333 176.333 176.329 0.004 RESID 196 (P): CA 62.654 62.654 62.876 -0.222 RESID 196 (P): CB 33.095 33.095 32.065 1.030 RESID 197 (I): N 122.038 122.038 121.452 0.586 RESID 197 (I): HA 4.103 4.103 3.907 0.196 RESID 197 (I): C 176.160 176.160 176.237 -0.077 RESID 197 (I): CA 62.084 62.084 61.133 0.951 RESID 197 (I): CB 39.113 39.113 38.258 0.855 RESID 197 (I): H 8.048 8.048 8.228 -0.180 RESID 198 (L): N 127.609 127.609 129.758 -2.149 RESID 198 (L): HA 4.469 4.469 4.173 0.296 RESID 198 (L): C 177.255 177.255 176.887 0.368 RESID 198 (L): CA 56.144 56.144 56.710 -0.566 RESID 198 (L): CB 43.788 43.788 42.763 1.025 RESID 198 (L): H 9.379 9.379 8.799 0.580 RESID 199 (S): N 110.208 110.208 109.412 0.796 RESID 199 (S): HA 4.608 4.608 4.600 0.008 RESID 199 (S): C 172.068 172.068 172.050 0.018 RESID 199 (S): CA 58.459 58.459 57.493 0.966 RESID 199 (S): CB 64.522 64.522 64.255 0.267 RESID 199 (S): H 7.790 7.790 7.580 0.210 RESID 200 (V): N 119.417 119.417 119.069 0.348 RESID 200 (V): HA 4.461 4.461 4.606 -0.145 RESID 200 (V): C 175.181 175.181 174.634 0.547 RESID 200 (V): CA 61.961 61.961 60.635 1.326 RESID 200 (V): CB 34.174 34.174 34.522 -0.348 RESID 200 (V): H 8.801 8.801 8.347 0.454 RESID 201 (K): N 128.363 128.363 124.606 3.757 RESID 201 (K): HA 4.285 4.285 4.750 -0.465 RESID 201 (K): C 176.327 176.327 175.865 0.462 RESID 201 (K): CA 56.231 56.231 54.574 1.657 RESID 201 (K): CB 33.008 33.008 36.406 -3.398 RESID 201 (K): H 8.792 8.792 8.906 -0.114 RESID 202 (K): N 124.034 124.034 122.955 1.079 RESID 202 (K): HA 4.277 4.277 4.328 -0.051 RESID 202 (K): C 175.309 175.309 175.921 -0.612 RESID 202 (K): CA 56.737 56.737 56.195 0.542 RESID 202 (K): CB 34.051 34.051 33.532 0.519 RESID 202 (K): H 8.459 8.459 8.485 -0.026 RESID 203 (N): N 124.113 124.113 118.945 5.168 RESID 203 (N): HA 5.122 5.122 5.010 0.112 RESID 203 (N): C 174.325 174.325 174.409 -0.084 RESID 203 (N): CA 50.724 50.724 49.846 0.878 RESID 203 (N): CB 39.436 39.436 40.974 -1.538 RESID 203 (N): H 8.807 8.807 8.920 -0.113 RESID 204 (P): HA 4.338 4.338 4.270 0.068 RESID 204 (P): C 177.070 177.070 177.328 -0.258 RESID 204 (P): CA 64.056 64.056 64.699 -0.643 RESID 204 (P): CB 32.210 32.210 31.782 0.428 RESID 205 (S): N 113.405 113.405 111.861 1.544 RESID 205 (S): HA 4.409 4.409 4.491 -0.082 RESID 205 (S): C 173.886 173.886 174.849 -0.963 RESID 205 (S): CA 59.106 59.106 58.142 0.964 RESID 205 (S): CB 63.490 63.490 63.381 0.109 RESID 205 (S): H 8.208 8.208 8.312 -0.104 RESID 206 (N): N 119.676 119.676 119.859 -0.183 RESID 206 (N): HA 4.991 4.991 4.651 0.340 RESID 206 (N): C 173.507 173.507 173.488 0.019 RESID 206 (N): CB 39.013 39.013 37.429 1.584 RESID 206 (N): H 7.858 7.858 7.929 -0.071 RESID 207 (P): HA 4.468 4.468 4.700 -0.232 RESID 207 (P): C 177.593 177.593 175.906 1.687 RESID 207 (P): CA 64.074 64.074 63.348 0.726 RESID 207 (P): CB 32.192 32.192 31.099 1.093 RESID 208 (L): N 119.718 119.718 123.458 -3.740 RESID 208 (L): HA 4.249 4.249 4.462 -0.213 RESID 208 (L): C 177.857 177.857 177.667 0.190 RESID 208 (L): CA 56.117 56.117 54.742 1.375 RESID 208 (L): CB 41.737 41.737 42.702 -0.965 RESID 208 (L): H 8.262 8.262 8.222 0.040 RESID 209 (Y): N 118.906 118.906 121.278 -2.372 RESID 209 (Y): HA 4.579 4.579 4.224 0.355 RESID 209 (Y): C 176.746 176.746 177.254 -0.508 RESID 209 (Y): CB 37.843 37.843 38.474 -0.631 RESID 209 (Y): H 7.898 7.898 8.516 -0.618 RESID 210 (T): N 115.113 115.113 107.472 7.641 RESID 210 (T): HA 4.513 4.513 3.862 0.650 RESID 210 (T): C 175.002 175.002 174.938 0.064 RESID 210 (T): CA 63.531 63.531 64.629 -1.097 RESID 210 (T): CB 69.387 69.387 66.961 2.426 RESID 210 (T): H 7.913 7.913 8.156 -0.243 RESID 211 (Q): N 121.898 121.898 120.636 1.262 RESID 211 (Q): HA 4.259 4.259 4.277 -0.018 RESID 211 (Q): C 176.295 176.295 177.497 -1.202 RESID 211 (Q): CA 56.469 56.469 57.463 -0.994 RESID 211 (Q): CB 29.197 29.197 29.419 -0.222 RESID 211 (Q): H 8.260 8.260 7.897 0.363 RESID 212 (L): N 120.746 120.746 116.111 4.635 RESID 212 (L): HA 4.304 4.304 4.681 -0.377 RESID 212 (L): C 177.850 177.850 177.026 0.824 RESID 212 (L): CA 55.182 55.182 55.020 0.162 RESID 212 (L): CB 42.721 42.721 43.542 -0.821 RESID 212 (L): H 8.188 8.188 7.951 0.237 RESID 213 (G): N 109.048 109.048 106.058 2.990 RESID 213 (G): C 173.603 173.603 172.185 1.418 RESID 213 (G): CA 45.704 45.704 45.194 0.510 RESID 213 (G): H 8.403 8.403 7.829 0.574 RESID 214 (V): N 118.773 118.773 120.175 -1.402 RESID 214 (V): HA 4.072 4.072 4.283 -0.211 RESID 214 (V): C 175.476 175.476 173.623 1.853 RESID 214 (V): CA 62.328 62.328 61.586 0.742 RESID 214 (V): CB 32.775 32.775 35.224 -2.449 RESID 214 (V): H 7.664 7.664 8.340 -0.676 RESID 215 (L): N 125.164 125.164 125.683 -0.519 RESID 215 (L): HA 4.501 4.501 4.689 -0.188 RESID 215 (L): C 175.367 175.367 175.408 -0.041 RESID 215 (L): CA 54.124 54.124 54.464 -0.340 RESID 215 (L): CB 41.988 41.988 43.100 -1.112 RESID 215 (L): H 8.596 8.596 8.557 0.039 RESID 216 (T): N 111.230 111.230 120.880 -9.650 RESID 216 (T): HA 4.747 4.747 4.559 0.188 RESID 216 (T): C 174.661 174.661 174.145 0.516 RESID 216 (T): CA 59.046 59.046 60.862 -1.816 RESID 216 (T): CB 72.100 72.100 71.275 0.825 RESID 216 (T): H 7.301 7.301 8.400 -1.099 RESID 217 (K): N 125.488 125.488 124.540 0.948 RESID 217 (K): HA 3.919 3.919 4.016 -0.097 RESID 217 (K): C 177.698 177.698 177.590 0.108 RESID 217 (K): CA 59.931 59.931 57.374 2.557 RESID 217 (K): CB 32.341 32.341 32.148 0.193 RESID 217 (K): H 9.199 9.199 8.682 0.517 RESID 218 (G): N 115.540 115.540 110.303 5.237 RESID 218 (G): C 174.609 174.609 174.501 0.108 RESID 218 (G): CA 44.893 44.893 44.560 0.333 RESID 218 (G): H 8.911 8.911 9.146 -0.235 RESID 219 (T): N 119.730 119.730 117.035 2.695 RESID 219 (T): HA 4.214 4.214 4.275 -0.061 RESID 219 (T): C 172.870 172.870 173.908 -1.038 RESID 219 (T): CA 65.228 65.228 63.408 1.819 RESID 219 (T): CB 69.773 69.773 69.664 0.109 RESID 219 (T): H 8.284 8.284 7.467 0.817 RESID 220 (I): N 127.765 127.765 125.763 2.002 RESID 220 (I): HA 5.078 5.078 4.868 0.210 RESID 220 (I): C 175.269 175.269 175.197 0.072 RESID 220 (I): CA 59.781 59.781 59.340 0.441 RESID 220 (I): CB 37.135 37.135 37.722 -0.587 RESID 220 (I): H 9.105 9.105 7.958 1.147 RESID 221 (I): N 119.664 119.664 121.536 -1.872 RESID 221 (I): HA 5.130 5.130 5.041 0.089 RESID 221 (I): C 173.366 173.366 174.031 -0.665 RESID 221 (I): CA 58.756 58.756 58.595 0.161 RESID 221 (I): CB 41.040 41.040 42.518 -1.478 RESID 221 (I): H 9.396 9.396 9.148 0.248 RESID 222 (E): N 124.036 124.036 122.971 1.065 RESID 222 (E): HA 5.224 5.224 4.826 0.398 RESID 222 (E): C 176.422 176.422 175.208 1.214 RESID 222 (E): CA 53.934 53.934 54.690 -0.756 RESID 222 (E): CB 31.947 31.947 32.040 -0.093 RESID 222 (E): H 8.925 8.925 8.921 0.004 RESID 223 (V): N 120.364 120.364 120.616 -0.252 RESID 223 (V): HA 5.241 5.241 4.545 0.696 RESID 223 (V): C 174.299 174.299 173.606 0.693 RESID 223 (V): CA 58.105 58.105 58.718 -0.613 RESID 223 (V): CB 34.749 34.749 35.239 -0.490 RESID 223 (V): H 9.263 9.263 8.932 0.331 RESID 224 (N): N 117.075 117.075 121.410 -4.335 RESID 224 (N): HA 4.823 4.823 4.717 0.106 RESID 224 (N): C 175.775 175.775 174.583 1.192 RESID 224 (N): CA 51.676 51.676 51.930 -0.254 RESID 224 (N): CB 38.253 38.253 38.212 0.041 RESID 224 (N): H 8.145 8.145 8.789 -0.644 RESID 225 (V): N 118.114 118.114 128.029 -9.915 RESID 225 (V): HA 4.208 4.208 4.227 -0.019 RESID 225 (V): C 176.503 176.503 174.778 1.725 RESID 225 (V): CA 61.270 61.270 62.684 -1.414 RESID 225 (V): CB 31.535 31.535 30.017 1.518 RESID 225 (V): H 8.061 8.061 8.079 -0.018 RESID 226 (S): N 117.767 117.767 120.653 -2.886 RESID 226 (S): HA 4.106 4.106 4.659 -0.553 RESID 226 (S): CB 63.326 63.326 65.014 -1.688 RESID 226 (S): H 8.288 8.288 8.051 0.237 RESID 227 (D): HA 4.592 4.592 4.573 0.019 RESID 227 (D): C 176.461 176.461 176.951 -0.490 RESID 227 (D): CA 54.798 54.798 56.070 -1.272 RESID 227 (D): CB 40.675 40.675 41.544 -0.869 RESID 227 (D): H 8.328 8.328 8.046 0.282 RESID 228 (L): N 120.955 120.955 117.589 3.366 RESID 228 (L): HA 4.067 4.067 3.957 0.110 RESID 228 (L): C 178.213 178.213 178.019 0.194 RESID 228 (L): CA 55.586 55.586 56.151 -0.565 RESID 228 (L): CB 41.627 41.627 40.856 0.771 RESID 228 (L): H 7.899 7.899 8.472 -0.573 RESID 229 (G): N 107.780 107.780 106.156 1.624 RESID 229 (G): C 173.938 173.938 174.756 -0.818 RESID 229 (G): CA 45.781 45.781 45.973 -0.192 RESID 229 (G): H 8.260 8.260 8.554 -0.294 RESID 230 (I): N 119.892 119.892 117.939 1.953 RESID 230 (I): HA 4.195 4.195 4.615 -0.420 RESID 230 (I): C 176.126 176.126 175.855 0.271 RESID 230 (I): CA 61.273 61.273 58.531 2.742 RESID 230 (I): CB 39.055 39.055 41.062 -2.007 RESID 230 (I): H 8.002 8.002 7.865 0.137 RESID 231 (V): N 124.417 124.417 117.822 6.595 RESID 231 (V): HA 4.128 4.128 4.559 -0.431 RESID 231 (V): C 176.584 176.584 176.411 0.173 RESID 231 (V): CA 63.079 63.079 60.686 2.393 RESID 231 (V): CB 32.462 32.462 30.055 2.407 RESID 231 (V): H 8.356 8.356 8.486 -0.130 RESID 232 (T): N 117.583 117.583 119.988 -2.405 RESID 232 (T): HA 4.448 4.448 3.977 0.471 RESID 232 (T): C 175.049 175.049 174.919 0.130 RESID 232 (T): CA 61.668 61.668 65.503 -3.835 RESID 232 (T): CB 70.458 70.458 68.901 1.557 RESID 232 (T): H 8.227 8.227 7.810 0.417 RESID 233 (A): N 124.447 124.447 121.888 2.559 RESID 233 (A): HA 4.307 4.307 4.441 -0.134 RESID 233 (A): C 178.159 178.159 176.985 1.174 RESID 233 (A): CA 53.632 53.632 51.501 2.131 RESID 233 (A): CB 18.917 18.917 18.929 -0.012 RESID 233 (A): H 8.526 8.526 7.921 0.605 RESID 234 (S): N 112.507 112.507 113.694 -1.187 RESID 234 (S): HA 4.428 4.428 4.136 0.292 RESID 234 (S): C 175.019 175.019 174.814 0.205 RESID 234 (S): CA 58.865 58.865 58.978 -0.113 RESID 234 (S): CB 63.512 63.512 61.981 1.531 RESID 234 (S): H 8.218 8.218 7.913 0.305 RESID 235 (G): N 110.835 110.835 109.336 1.499 RESID 235 (G): C 173.963 173.963 175.880 -1.917 RESID 235 (G): CA 45.331 45.331 45.853 -0.522 RESID 235 (G): H 8.220 8.220 8.141 0.079 RESID 236 (K): N 120.718 120.718 119.304 1.414 RESID 236 (K): HA 4.459 4.459 4.033 0.426 RESID 236 (K): C 176.376 176.376 176.695 -0.319 RESID 236 (K): CA 56.306 56.306 58.310 -2.004 RESID 236 (K): CB 33.055 33.055 31.261 1.794 RESID 236 (K): H 8.236 8.236 8.434 -0.198 RESID 237 (I): N 121.996 121.996 116.236 5.760 RESID 237 (I): HA 4.260 4.260 4.349 -0.089 RESID 237 (I): C 175.363 175.363 175.395 -0.032 RESID 237 (I): CA 60.337 60.337 60.875 -0.538 RESID 237 (I): CB 38.979 38.979 37.856 1.123 RESID 237 (I): H 8.219 8.219 7.814 0.405 RESID 238 (A): N 128.866 128.866 124.019 4.847 RESID 238 (A): HA 4.551 4.551 4.753 -0.202 RESID 238 (A): C 178.539 178.539 176.730 1.809 RESID 238 (A): CA 52.152 52.152 51.974 0.178 RESID 238 (A): CB 19.485 19.485 18.679 0.806 RESID 238 (A): H 8.666 8.666 7.644 1.022 RESID 239 (W): N 125.192 125.192 126.717 -1.525 RESID 239 (W): HA 4.553 4.553 4.668 -0.115 RESID 239 (W): C 176.067 176.067 174.602 1.465 RESID 239 (W): CA 58.255 58.255 56.807 1.448 RESID 239 (W): CB 29.110 29.110 32.318 -3.208 RESID 239 (W): H 8.919 8.919 8.737 0.182 RESID 240 (G): N 110.297 110.297 113.459 -3.162 RESID 240 (G): CA 44.765 44.765 45.130 -0.365 RESID 240 (G): H 7.861 7.861 8.496 -0.635 RESID 241 (R): HA 5.449 5.449 4.207 1.242 RESID 242 (Y): N 115.177 115.177 118.585 -3.408 RESID 242 (Y): HA 5.856 5.856 5.571 0.285 RESID 242 (Y): C 175.079 175.079 175.088 -0.009 RESID 242 (Y): CA 56.324 56.324 56.870 -0.546 RESID 242 (Y): CB 41.276 41.276 41.029 0.247 RESID 242 (Y): H 7.157 7.157 8.574 -1.417 RESID 243 (A): N 123.753 123.753 123.463 0.290 RESID 243 (A): HA 5.180 5.180 5.008 0.172 RESID 243 (A): C 173.394 173.394 175.608 -2.214 RESID 243 (A): CA 50.169 50.169 49.577 0.592 RESID 243 (A): CB 24.353 24.353 22.345 2.008 RESID 243 (A): H 9.561 9.561 9.013 0.548 RESID 244 (Q): N 121.500 121.500 120.906 0.594 RESID 244 (Q): HA 5.176 5.176 5.257 -0.081 RESID 244 (Q): C 175.512 175.512 175.808 -0.296 RESID 244 (Q): CA 53.952 53.952 54.041 -0.089 RESID 244 (Q): CB 32.242 32.242 30.537 1.705 RESID 244 (Q): H 9.210 9.210 8.861 0.349 RESID 245 (I): N 127.583 127.583 126.517 1.066 RESID 245 (I): HA 4.438 4.438 4.372 0.066 RESID 245 (I): C 178.905 178.905 175.318 3.587 RESID 245 (I): CA 64.004 64.004 60.154 3.850 RESID 245 (I): CB 37.597 37.597 36.689 0.908 RESID 245 (I): H 9.191 9.191 9.164 0.027 RESID 246 (T): N 120.784 120.784 123.016 -2.232 RESID 246 (T): HA 4.449 4.449 4.638 -0.189 RESID 246 (T): C 173.716 173.716 172.936 0.780 RESID 246 (T): CA 61.873 61.873 59.782 2.091 RESID 246 (T): CB 70.087 70.087 69.621 0.466 RESID 246 (T): H 9.423 9.423 8.962 0.461 RESID 247 (N): N 125.130 125.130 127.139 -2.009 RESID 247 (N): HA 5.081 5.081 4.667 0.414 RESID 247 (N): C 170.873 170.873 173.677 -2.804 RESID 247 (N): CA 51.058 51.058 52.711 -1.653 RESID 247 (N): CB 39.295 39.295 38.889 0.406 RESID 247 (N): H 8.137 8.137 8.568 -0.431 RESID 248 (N): N 113.422 113.422 120.273 -6.851 RESID 248 (N): HA 5.454 5.454 5.333 0.121 RESID 248 (N): C 173.800 173.800 173.494 0.306 RESID 248 (N): CA 50.069 50.069 50.071 -0.002 RESID 248 (N): CB 39.193 39.193 39.511 -0.318 RESID 248 (N): H 8.056 8.056 8.600 -0.544 RESID 249 (P): HA 4.409 4.409 4.322 0.087 RESID 249 (P): C 177.834 177.834 178.688 -0.854 RESID 249 (P): CA 65.750 65.750 64.960 0.789 RESID 249 (P): CB 32.889 32.889 32.062 0.827 RESID 250 (E): N 115.320 115.320 118.232 -2.912 RESID 250 (E): HA 4.202 4.202 4.059 0.143 RESID 250 (E): C 177.711 177.711 177.856 -0.145 RESID 250 (E): CA 58.733 58.733 59.015 -0.282 RESID 250 (E): CB 29.012 29.012 29.329 -0.317 RESID 250 (E): H 9.024 9.024 8.403 0.621 RESID 251 (N): N 115.277 115.277 116.555 -1.278 RESID 251 (N): HA 4.824 4.824 4.697 0.127 RESID 251 (N): C 176.589 176.589 176.662 -0.073 RESID 251 (N): CA 54.412 54.412 54.856 -0.444 RESID 251 (N): CB 40.176 40.176 39.447 0.729 RESID 251 (N): H 7.607 7.607 8.074 -0.467 RESID 252 (D): N 117.480 117.480 117.609 -0.129 RESID 252 (D): HA 4.624 4.624 4.657 -0.033 RESID 252 (D): C 177.836 177.836 177.296 0.540 RESID 252 (D): CA 55.792 55.792 54.998 0.794 RESID 252 (D): CB 42.149 42.149 42.766 -0.617 RESID 252 (D): H 8.071 8.071 8.137 -0.066 RESID 253 (G): N 108.124 108.124 108.231 -0.107 RESID 253 (G): C 172.696 172.696 174.197 -1.501 RESID 253 (G): CA 46.109 46.109 45.112 0.997 RESID 253 (G): H 8.532 8.532 8.099 0.433 RESID 254 (C): N 110.686 110.686 115.122 -4.436 RESID 254 (C): HA 4.377 4.377 4.780 -0.403 RESID 254 (C): C 171.564 171.564 173.157 -1.593 RESID 254 (C): CA 54.893 54.893 56.320 -1.427 RESID 254 (C): CB 29.976 29.976 30.072 -0.096 RESID 254 (C): H 7.396 7.396 7.413 -0.017 RESID 255 (V): N 120.342 120.342 121.692 -1.350 RESID 255 (V): HA 4.073 4.073 4.075 -0.002 RESID 255 (V): C 173.260 173.260 174.854 -1.594 RESID 255 (V): CA 62.205 62.205 62.707 -0.502 RESID 255 (V): CB 33.342 33.342 31.391 1.951 RESID 255 (V): H 9.075 9.075 8.607 0.468 RESID 256 (N): N 125.659 125.659 125.830 -0.171 RESID 256 (N): HA 5.524 5.524 5.084 0.440 RESID 256 (N): C 174.084 174.084 173.470 0.614 RESID 256 (N): CA 50.789 50.789 52.353 -1.564 RESID 256 (N): CB 39.608 39.608 41.746 -2.138 RESID 256 (N): H 8.588 8.588 8.085 0.503 RESID 257 (A): N 123.453 123.453 122.618 0.835 RESID 257 (A): HA 5.336 5.336 5.405 -0.069 RESID 257 (A): C 173.777 173.777 174.896 -1.119 RESID 257 (A): CA 50.698 50.698 49.845 0.853 RESID 257 (A): CB 24.179 24.179 22.994 1.185 RESID 257 (A): H 8.966 8.966 9.100 -0.134 RESID 258 (V): N 120.758 120.758 122.168 -1.410 RESID 258 (V): HA 5.036 5.036 4.956 0.080 RESID 258 (V): CA 58.376 58.376 59.153 -0.777 RESID 258 (V): CB 34.600 34.600 34.813 -0.213 RESID 258 (V): H 8.959 8.959 8.896 0.063 RESID 259 (L): N 130.103 130.103 129.859 0.244 RESID 259 (L): HA 3.949 3.949 4.740 -0.791 RESID 259 (L): C 176.255 176.255 174.896 1.359 RESID 259 (L): CA 55.787 55.787 53.474 2.313 RESID 259 (L): CB 44.138 44.138 44.243 -0.105 RESID 259 (L): H 8.540 8.540 8.062 0.478 RESID 260 (L): N 125.895 125.895 125.248 0.647 RESID 260 (L): HA 4.384 4.384 4.763 -0.379 RESID 260 (L): C 176.602 176.602 175.881 0.721 RESID 260 (L): CA 55.241 55.241 54.214 1.027 RESID 260 (L): CB 40.474 40.474 42.779 -2.305 RESID 260 (L): H 8.361 8.361 8.317 0.044 N HA C CA CB H RESID 170 (R): 1.723 -0.289 0.114 2.182 -2.162 0.389 RESID 171 (F): 0.139 -0.196 -0.550 0.143 0.312 0.320 RESID 172 (I): 3.380 0.342 0.553 -1.107 1.067 -0.189 RESID 173 (R): 4.743 0.396 -1.160 -1.882 0.953 -0.000 RESID 174 (P): ----- 0.084 -0.221 -2.281 -0.225 ----- RESID 175 (M): 6.806 -0.049 2.530 0.120 -0.744 0.842 RESID 176 (G): 2.775 ----- 1.713 0.587 ----- 0.627 RESID 177 (L): 4.399 -0.504 0.731 1.596 -1.815 0.030 RESID 178 (R): 2.289 -0.230 0.204 -0.494 0.193 0.053 RESID 179 (Y): -2.572 0.163 0.441 -0.873 -0.129 -0.570 RESID 180 (K): -7.203 0.167 1.640 0.501 2.562 0.874 RESID 181 (K): -4.051 0.163 -1.289 -0.552 -0.333 -0.032 RESID 182 (A): -2.828 0.159 0.324 -0.943 -0.186 0.115 RESID 183 (N): 0.555 -0.138 -0.271 -0.468 -0.918 1.009 RESID 184 (V): 2.943 0.437 -1.290 -0.744 1.263 0.985 RESID 185 (T): -0.430 0.212 -0.153 -0.068 1.026 0.097 RESID 186 (H): 3.346 -0.930 1.198 0.212 0.740 0.306 RESID 187 (P): ----- 0.084 -1.054 -0.588 -0.091 ----- RESID 188 (T): 1.683 0.360 ----- -1.587 -0.116 0.338 RESID 189 (L): 2.065 -0.240 ----- 0.381 -0.040 0.309 RESID 190 (N): -2.273 -0.149 ----- 0.007 -0.713 0.320 RESID 191 (V): -6.853 0.158 ----- -0.977 -0.331 -0.873 RESID 192 (T): -0.756 0.473 ----- 1.939 1.299 0.552 RESID 193 (V): -4.311 0.198 -0.147 -1.480 0.464 0.052 RESID 194 (Q): -3.080 0.598 0.761 -0.650 0.685 0.110 RESID 195 (L): -2.629 0.320 -0.165 -0.149 1.133 0.388 RESID 196 (P): ----- -0.010 0.004 -0.222 1.030 ----- RESID 197 (I): 0.586 0.196 -0.077 0.951 0.855 -0.180 RESID 198 (L): -2.149 0.296 0.368 -0.566 1.025 0.580 RESID 199 (S): 0.796 0.008 0.018 0.966 0.267 0.210 RESID 200 (V): 0.348 -0.145 0.547 1.326 -0.348 0.454 RESID 201 (K): 3.757 -0.465 0.462 1.657 -3.398 -0.114 RESID 202 (K): 1.079 -0.051 -0.612 0.542 0.519 -0.026 RESID 203 (N): 5.168 0.112 -0.084 0.878 -1.538 -0.113 RESID 204 (P): ----- 0.068 -0.258 -0.643 0.428 ----- RESID 205 (S): 1.544 -0.082 -0.963 0.964 0.109 -0.104 RESID 206 (N): -0.183 0.340 0.019 ----- 1.584 -0.071 RESID 207 (P): ----- -0.232 1.687 0.726 1.093 ----- RESID 208 (L): -3.740 -0.213 0.190 1.375 -0.965 0.040 RESID 209 (Y): -2.372 0.355 -0.508 ----- -0.631 -0.618 RESID 210 (T): 7.641 0.650 0.064 -1.097 2.426 -0.243 RESID 211 (Q): 1.262 -0.018 -1.202 -0.994 -0.222 0.363 RESID 212 (L): 4.635 -0.377 0.824 0.162 -0.821 0.237 RESID 213 (G): 2.990 ----- 1.418 0.510 ----- 0.574 RESID 214 (V): -1.402 -0.211 1.853 0.742 -2.449 -0.676 RESID 215 (L): -0.519 -0.188 -0.041 -0.340 -1.112 0.039 RESID 216 (T): -9.650 0.188 0.516 -1.816 0.825 -1.099 RESID 217 (K): 0.948 -0.097 0.108 2.557 0.193 0.517 RESID 218 (G): 5.237 ----- 0.108 0.333 ----- -0.235 RESID 219 (T): 2.695 -0.061 -1.038 1.819 0.109 0.817 RESID 220 (I): 2.002 0.210 0.072 0.441 -0.587 1.147 RESID 221 (I): -1.872 0.089 -0.665 0.161 -1.478 0.248 RESID 222 (E): 1.065 0.398 1.214 -0.756 -0.093 0.004 RESID 223 (V): -0.252 0.696 0.693 -0.613 -0.490 0.331 RESID 224 (N): -4.335 0.106 1.192 -0.254 0.041 -0.644 RESID 225 (V): -9.915 -0.019 1.725 -1.414 1.518 -0.018 RESID 226 (S): -2.886 -0.553 ----- ----- -1.688 0.237 RESID 227 (D): ----- 0.019 -0.490 -1.272 -0.869 0.282 RESID 228 (L): 3.366 0.110 0.194 -0.565 0.771 -0.573 RESID 229 (G): 1.624 ----- -0.818 -0.192 ----- -0.294 RESID 230 (I): 1.953 -0.420 0.271 2.742 -2.007 0.137 RESID 231 (V): 6.595 -0.431 0.173 2.393 2.407 -0.130 RESID 232 (T): -2.405 0.471 0.130 -3.835 1.557 0.417 RESID 233 (A): 2.559 -0.134 1.174 2.131 -0.012 0.605 RESID 234 (S): -1.187 0.292 0.205 -0.113 1.531 0.305 RESID 235 (G): 1.499 ----- -1.917 -0.522 ----- 0.079 RESID 236 (K): 1.414 0.426 -0.319 -2.004 1.794 -0.198 RESID 237 (I): 5.760 -0.089 -0.032 -0.538 1.123 0.405 RESID 238 (A): 4.847 -0.202 1.809 0.178 0.806 1.022 RESID 239 (W): -1.525 -0.115 1.465 1.448 -3.208 0.182 RESID 240 (G): -3.162 ----- ----- -0.365 ----- -0.635 RESID 241 (R): ----- 1.242 ----- ----- ----- ----- RESID 242 (Y): -3.408 0.285 -0.009 -0.546 0.247 -1.417 RESID 243 (A): 0.290 0.172 -2.214 0.592 2.008 0.548 RESID 244 (Q): 0.594 -0.081 -0.296 -0.089 1.705 0.349 RESID 245 (I): 1.066 0.066 3.587 3.850 0.908 0.027 RESID 246 (T): -2.232 -0.189 0.780 2.091 0.466 0.461 RESID 247 (N): -2.009 0.414 -2.804 -1.653 0.406 -0.431 RESID 248 (N): -6.851 0.121 0.306 -0.002 -0.318 -0.544 RESID 249 (P): ----- 0.087 -0.854 0.789 0.827 ----- RESID 250 (E): -2.912 0.143 -0.145 -0.282 -0.317 0.621 RESID 251 (N): -1.278 0.127 -0.073 -0.444 0.729 -0.467 RESID 252 (D): -0.129 -0.033 0.540 0.794 -0.617 -0.066 RESID 253 (G): -0.107 ----- -1.501 0.997 ----- 0.433 RESID 254 (C): -4.436 -0.403 -1.593 -1.427 -0.096 -0.017 RESID 255 (V): -1.350 -0.002 -1.594 -0.502 1.951 0.468 RESID 256 (N): -0.171 0.440 0.614 -1.564 -2.138 0.503 RESID 257 (A): 0.835 -0.069 -1.119 0.853 1.185 -0.134 RESID 258 (V): -1.410 0.080 ----- -0.777 -0.213 0.063 RESID 259 (L): 0.244 -0.791 1.359 2.313 -0.105 0.478 RESID 260 (L): 0.647 -0.379 0.721 1.027 -2.305 0.044 DATA CS_STAT_INFO N RMS: 3.435 ppm Count: 84 Average Difference: -0.010 +/- 3.456 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 99 Average Difference: -0.065 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.058 ppm Count: 83 Average Difference: -0.109 +/- 1.059 ppm DATA CS_STAT_INFO CA RMS: 1.268 ppm Count: 88 Average Difference: -0.068 +/- 1.273 ppm DATA CS_STAT_INFO CB RMS: 1.261 ppm Count: 84 Average Difference: -0.129 +/- 1.262 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 85 Average Difference: -0.118 +/- 0.472 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 169 (E): N 123.017 123.017 123.397 -0.380 RESID 169 (E): HA 4.218 4.218 4.744 -0.526 RESID 169 (E): C 175.857 175.857 175.633 0.224 RESID 169 (E): CA 56.438 56.438 56.863 -0.425 RESID 169 (E): CB 30.555 30.555 30.123 0.432 RESID 169 (E): H 8.234 8.234 7.987 0.247 RESID 170 (R): N 121.590 121.590 121.673 -0.083 RESID 170 (R): HA 4.221 4.221 4.469 -0.248 RESID 170 (R): C 175.632 175.632 175.819 -0.187 RESID 170 (R): CA 56.653 56.653 55.285 1.368 RESID 170 (R): CB 30.939 30.939 29.819 1.120 RESID 170 (R): H 8.360 8.360 7.993 0.367 RESID 171 (F): N 121.537 121.537 122.418 -0.881 RESID 171 (F): HA 4.692 4.692 4.649 0.043 RESID 171 (F): C 175.340 175.340 174.751 0.589 RESID 171 (F): CA 57.515 57.515 57.687 -0.172 RESID 171 (F): CB 39.733 39.733 39.914 -0.181 RESID 171 (F): H 8.364 8.364 8.408 -0.044 RESID 172 (I): N 123.567 123.567 126.048 -2.481 RESID 172 (I): HA 4.175 4.175 4.330 -0.155 RESID 172 (I): C 175.368 175.368 174.630 0.738 RESID 172 (I): CA 60.437 60.437 60.451 -0.014 RESID 172 (I): CB 39.111 39.111 38.012 1.099 RESID 172 (I): H 8.357 8.357 8.456 -0.099 RESID 173 (R): N 126.630 126.630 128.020 -1.390 RESID 173 (R): HA 4.540 4.540 4.713 -0.173 RESID 173 (R): C 174.024 174.024 174.296 -0.272 RESID 173 (R): CA 54.026 54.026 53.081 0.945 RESID 173 (R): CB 30.177 30.177 30.129 0.048 RESID 173 (R): H 8.497 8.497 8.448 0.049 RESID 174 (P): HA 4.432 4.432 4.225 0.207 RESID 174 (P): C 177.033 177.033 176.707 0.326 RESID 174 (P): CA 62.986 62.986 64.795 -1.809 RESID 174 (P): CB 32.146 32.146 32.623 -0.477 RESID 175 (M): N 121.354 121.354 112.588 8.766 RESID 175 (M): HA 4.433 4.433 4.534 -0.101 RESID 175 (M): C 176.909 176.909 175.254 1.655 RESID 175 (M): CA 55.790 55.790 55.084 0.706 RESID 175 (M): CB 32.922 32.922 33.905 -0.983 RESID 175 (M): H 8.624 8.624 7.704 0.920 RESID 176 (G): N 109.774 109.774 108.517 1.257 RESID 176 (G): C 173.994 173.994 174.218 -0.224 RESID 176 (G): CA 45.245 45.245 45.344 -0.099 RESID 176 (G): H 8.521 8.521 8.089 0.432 RESID 177 (L): N 120.972 120.972 117.706 3.266 RESID 177 (L): HA 4.299 4.299 4.350 -0.051 RESID 177 (L): C 178.027 178.027 177.565 0.462 RESID 177 (L): CA 55.010 55.010 54.881 0.129 RESID 177 (L): CB 42.716 42.716 42.207 0.509 RESID 177 (L): H 8.188 8.188 7.506 0.682 RESID 178 (R): N 121.829 121.829 121.627 0.202 RESID 178 (R): HA 3.932 3.932 4.097 -0.165 RESID 178 (R): C 175.675 175.675 175.994 -0.319 RESID 178 (R): CA 57.426 57.426 57.638 -0.212 RESID 178 (R): CB 30.615 30.615 30.249 0.366 RESID 178 (R): H 8.676 8.676 8.595 0.081 RESID 179 (Y): N 115.195 115.195 118.511 -3.316 RESID 179 (Y): HA 4.660 4.660 4.619 0.041 RESID 179 (Y): C 174.647 174.647 173.974 0.673 RESID 179 (Y): CA 56.794 56.794 55.903 0.891 RESID 179 (Y): CB 40.680 40.680 42.196 -1.516 RESID 179 (Y): H 7.149 7.149 7.632 -0.483 RESID 180 (K): N 118.411 118.411 126.200 -7.789 RESID 180 (K): HA 4.467 4.467 4.105 0.362 RESID 180 (K): C 177.159 177.159 175.393 1.766 RESID 180 (K): CA 56.282 56.282 55.814 0.468 RESID 180 (K): CB 33.887 33.887 30.102 3.785 RESID 180 (K): H 8.749 8.749 8.049 0.700 RESID 181 (K): N 117.926 117.926 123.558 -5.632 RESID 181 (K): HA 5.144 5.144 4.882 0.262 RESID 181 (K): C 173.760 173.760 174.000 -0.240 RESID 181 (K): CA 54.499 54.499 55.981 -1.482 RESID 181 (K): CB 37.030 37.030 36.662 0.368 RESID 181 (K): H 7.934 7.934 8.313 -0.379 RESID 182 (A): N 121.012 121.012 126.228 -5.216 RESID 182 (A): HA 4.880 4.880 4.958 -0.078 RESID 182 (A): C 175.287 175.287 175.277 0.010 RESID 182 (A): CA 49.657 49.657 50.399 -0.742 RESID 182 (A): CB 22.712 22.712 22.831 -0.119 RESID 182 (A): H 9.108 9.108 9.081 0.027 RESID 183 (N): N 120.384 120.384 119.067 1.317 RESID 183 (N): HA 4.865 4.865 5.015 -0.150 RESID 183 (N): C 174.306 174.306 174.418 -0.112 RESID 183 (N): CA 52.808 52.808 52.412 0.396 RESID 183 (N): CB 37.769 37.769 38.241 -0.472 RESID 183 (N): H 9.303 9.303 8.493 0.810 RESID 184 (V): N 130.615 130.615 127.249 3.366 RESID 184 (V): HA 4.780 4.780 4.589 0.191 RESID 184 (V): C 174.479 174.479 175.974 -1.495 RESID 184 (V): CA 61.981 61.981 61.260 0.721 RESID 184 (V): CB 32.983 32.983 31.633 1.350 RESID 184 (V): H 9.681 9.681 8.738 0.943 RESID 185 (T): N 125.106 125.106 125.308 -0.202 RESID 185 (T): HA 5.321 5.321 4.852 0.469 RESID 185 (T): C 173.324 173.324 173.411 -0.087 RESID 185 (T): CA 61.313 61.313 62.232 -0.919 RESID 185 (T): CB 71.082 71.082 69.617 1.465 RESID 185 (T): H 9.208 9.208 9.107 0.101 RESID 186 (H): N 130.325 130.325 127.656 2.669 RESID 186 (H): HA 4.313 4.313 4.951 -0.638 RESID 186 (H): C 175.745 175.745 174.035 1.710 RESID 186 (H): CA 54.197 54.197 53.876 0.321 RESID 186 (H): CB 31.902 31.902 30.331 1.571 RESID 186 (H): H 9.248 9.248 9.320 -0.072 RESID 187 (P): HA 4.487 4.487 4.350 0.137 RESID 187 (P): C 177.240 177.240 177.121 0.119 RESID 187 (P): CA 64.271 64.271 65.148 -0.877 RESID 187 (P): CB 31.891 31.891 31.756 0.135 RESID 188 (T): N 114.479 114.479 113.172 1.307 RESID 188 (T): HA 4.510 4.510 4.196 0.314 RESID 188 (T): CA 63.550 63.550 64.679 -1.129 RESID 188 (T): CB 68.812 68.812 68.931 -0.119 RESID 188 (T): H 8.812 8.812 8.456 0.356 RESID 189 (L): N 121.471 121.471 119.368 2.103 RESID 189 (L): HA 4.176 4.176 4.504 -0.328 RESID 189 (L): CA 55.220 55.220 54.731 0.489 RESID 189 (L): CB 42.949 42.949 42.777 0.172 RESID 189 (L): H 8.000 8.000 7.653 0.347 RESID 190 (N): N 114.729 114.729 117.117 -2.388 RESID 190 (N): HA 4.322 4.322 4.413 -0.091 RESID 190 (N): CA 54.349 54.349 54.513 -0.164 RESID 190 (N): CB 36.868 36.868 38.089 -1.220 RESID 190 (N): H 8.439 8.439 8.296 0.143 RESID 191 (V): N 112.177 112.177 118.591 -6.414 RESID 191 (V): HA 4.657 4.657 4.449 0.208 RESID 191 (V): CA 59.835 59.835 60.655 -0.820 RESID 191 (V): CB 35.804 35.804 36.114 -0.309 RESID 191 (V): H 6.876 6.876 7.713 -0.838 RESID 192 (T): N 121.905 121.905 124.234 -2.329 RESID 192 (T): HA 5.592 5.592 5.105 0.487 RESID 192 (T): CA 61.990 61.990 62.131 -0.141 RESID 192 (T): CB 70.701 70.701 69.586 1.115 RESID 192 (T): H 8.846 8.846 8.517 0.329 RESID 193 (V): N 123.840 123.840 127.691 -3.851 RESID 193 (V): HA 4.589 4.589 4.387 0.202 RESID 193 (V): C 174.017 174.017 174.406 -0.389 RESID 193 (V): CA 59.411 59.411 60.694 -1.284 RESID 193 (V): CB 35.872 35.872 35.520 0.352 RESID 193 (V): H 9.208 9.208 9.261 -0.053 RESID 194 (Q): N 124.177 124.177 127.298 -3.121 RESID 194 (Q): HA 5.346 5.346 4.619 0.727 RESID 194 (Q): C 175.635 175.635 175.113 0.522 RESID 194 (Q): CA 55.482 55.482 56.353 -0.871 RESID 194 (Q): CB 29.928 29.928 29.102 0.826 RESID 194 (Q): H 8.734 8.734 8.656 0.078 RESID 195 (L): N 125.422 125.422 128.552 -3.130 RESID 195 (L): HA 5.256 5.256 5.050 0.206 RESID 195 (L): C 174.002 174.002 174.176 -0.174 RESID 195 (L): CA 51.352 51.352 51.314 0.038 RESID 195 (L): CB 45.187 45.187 44.690 0.498 RESID 195 (L): H 9.093 9.093 8.994 0.099 RESID 196 (P): HA 4.778 4.778 4.808 -0.030 RESID 196 (P): C 176.333 176.333 176.288 0.045 RESID 196 (P): CA 62.654 62.654 62.403 0.251 RESID 196 (P): CB 33.095 33.095 32.250 0.845 RESID 197 (I): N 122.038 122.038 121.858 0.180 RESID 197 (I): HA 4.103 4.103 3.981 0.122 RESID 197 (I): C 176.160 176.160 176.182 -0.022 RESID 197 (I): CA 62.084 62.084 61.389 0.695 RESID 197 (I): CB 39.113 39.113 38.158 0.955 RESID 197 (I): H 8.048 8.048 8.468 -0.420 RESID 198 (L): N 127.609 127.609 128.438 -0.829 RESID 198 (L): HA 4.469 4.469 4.273 0.196 RESID 198 (L): C 177.255 177.255 177.174 0.081 RESID 198 (L): CA 56.144 56.144 57.086 -0.942 RESID 198 (L): CB 43.788 43.788 42.500 1.288 RESID 198 (L): H 9.379 9.379 8.415 0.964 RESID 199 (S): N 110.208 110.208 112.506 -2.298 RESID 199 (S): HA 4.608 4.608 4.713 -0.105 RESID 199 (S): C 172.068 172.068 172.208 -0.140 RESID 199 (S): CA 58.459 58.459 57.881 0.578 RESID 199 (S): CB 64.522 64.522 65.968 -1.446 RESID 199 (S): H 7.790 7.790 7.565 0.225 RESID 200 (V): N 119.417 119.417 118.484 0.933 RESID 200 (V): HA 4.461 4.461 4.832 -0.371 RESID 200 (V): C 175.181 175.181 174.858 0.323 RESID 200 (V): CA 61.961 61.961 60.189 1.772 RESID 200 (V): CB 34.174 34.174 34.947 -0.773 RESID 200 (V): H 8.801 8.801 8.308 0.493 RESID 201 (K): N 128.363 128.363 124.728 3.635 RESID 201 (K): HA 4.285 4.285 4.819 -0.534 RESID 201 (K): C 176.327 176.327 174.912 1.415 RESID 201 (K): CA 56.231 56.231 55.062 1.169 RESID 201 (K): CB 33.008 33.008 36.103 -3.095 RESID 201 (K): H 8.792 8.792 9.032 -0.240 RESID 202 (K): N 124.034 124.034 122.449 1.585 RESID 202 (K): HA 4.277 4.277 4.537 -0.260 RESID 202 (K): C 175.309 175.309 174.770 0.539 RESID 202 (K): CA 56.737 56.737 55.451 1.286 RESID 202 (K): CB 34.051 34.051 33.793 0.258 RESID 202 (K): H 8.459 8.459 8.359 0.100 RESID 203 (N): N 124.113 124.113 120.466 3.647 RESID 203 (N): HA 5.122 5.122 5.124 -0.002 RESID 203 (N): C 174.325 174.325 174.661 -0.336 RESID 203 (N): CA 50.724 50.724 49.970 0.754 RESID 203 (N): CB 39.436 39.436 38.875 0.561 RESID 203 (N): H 8.807 8.807 8.579 0.228 RESID 204 (P): HA 4.338 4.338 4.456 -0.118 RESID 204 (P): C 177.070 177.070 177.108 -0.038 RESID 204 (P): CA 64.056 64.056 64.069 -0.012 RESID 204 (P): CB 32.210 32.210 32.237 -0.028 RESID 205 (S): N 113.405 113.405 113.688 -0.283 RESID 205 (S): HA 4.409 4.409 4.299 0.110 RESID 205 (S): C 173.886 173.886 174.801 -0.915 RESID 205 (S): CA 59.106 59.106 59.599 -0.493 RESID 205 (S): CB 63.490 63.490 63.251 0.239 RESID 205 (S): H 8.208 8.208 8.118 0.090 RESID 206 (N): N 119.676 119.676 121.189 -1.513 RESID 206 (N): HA 4.991 4.991 4.930 0.061 RESID 206 (N): C 173.507 173.507 173.783 -0.276 RESID 206 (N): CB 39.013 39.013 38.562 0.451 RESID 206 (N): H 7.858 7.858 7.627 0.231 RESID 207 (P): HA 4.468 4.468 4.347 0.121 RESID 207 (P): C 177.593 177.593 176.477 1.116 RESID 207 (P): CA 64.074 64.074 63.412 0.662 RESID 207 (P): CB 32.192 32.192 32.352 -0.160 RESID 208 (L): N 119.718 119.718 114.199 5.519 RESID 208 (L): HA 4.249 4.249 3.917 0.332 RESID 208 (L): C 177.857 177.857 178.448 -0.591 RESID 208 (L): CA 56.117 56.117 56.222 -0.105 RESID 208 (L): CB 41.737 41.737 40.969 0.768 RESID 208 (L): H 8.262 8.262 7.337 0.925 RESID 209 (Y): N 118.906 118.906 121.888 -2.982 RESID 209 (Y): HA 4.579 4.579 4.149 0.430 RESID 209 (Y): C 176.746 176.746 177.403 -0.657 RESID 209 (Y): CB 37.843 37.843 39.037 -1.194 RESID 209 (Y): H 7.898 7.898 8.591 -0.693 RESID 210 (T): N 115.113 115.113 110.081 5.032 RESID 210 (T): HA 4.513 4.513 3.815 0.698 RESID 210 (T): C 175.002 175.002 174.647 0.355 RESID 210 (T): CA 63.531 63.531 65.561 -2.030 RESID 210 (T): CB 69.387 69.387 67.236 2.151 RESID 210 (T): H 7.913 7.913 8.494 -0.581 RESID 211 (Q): N 121.898 121.898 120.205 1.693 RESID 211 (Q): HA 4.259 4.259 4.097 0.162 RESID 211 (Q): C 176.295 176.295 177.290 -0.995 RESID 211 (Q): CA 56.469 56.469 58.125 -1.656 RESID 211 (Q): CB 29.197 29.197 28.937 0.260 RESID 211 (Q): H 8.260 8.260 8.248 0.012 RESID 212 (L): N 120.746 120.746 119.328 1.418 RESID 212 (L): HA 4.304 4.304 4.340 -0.036 RESID 212 (L): C 177.850 177.850 177.886 -0.036 RESID 212 (L): CA 55.182 55.182 55.275 -0.093 RESID 212 (L): CB 42.721 42.721 41.963 0.758 RESID 212 (L): H 8.188 8.188 8.067 0.121 RESID 213 (G): N 109.048 109.048 106.244 2.804 RESID 213 (G): C 173.603 173.603 174.959 -1.356 RESID 213 (G): CA 45.704 45.704 45.160 0.544 RESID 213 (G): H 8.403 8.403 8.302 0.101 RESID 214 (V): N 118.773 118.773 120.480 -1.707 RESID 214 (V): HA 4.072 4.072 3.925 0.147 RESID 214 (V): C 175.476 175.476 176.269 -0.793 RESID 214 (V): CA 62.328 62.328 61.998 0.330 RESID 214 (V): CB 32.775 32.775 32.358 0.417 RESID 214 (V): H 7.664 7.664 7.537 0.127 RESID 215 (L): N 125.164 125.164 125.911 -0.747 RESID 215 (L): HA 4.501 4.501 4.196 0.305 RESID 215 (L): C 175.367 175.367 176.898 -1.531 RESID 215 (L): CA 54.124 54.124 56.349 -2.225 RESID 215 (L): CB 41.988 41.988 42.158 -0.170 RESID 215 (L): H 8.596 8.596 8.481 0.115 RESID 216 (T): N 111.230 111.230 116.194 -4.964 RESID 216 (T): HA 4.747 4.747 4.628 0.119 RESID 216 (T): C 174.661 174.661 173.748 0.913 RESID 216 (T): CA 59.046 59.046 60.467 -1.421 RESID 216 (T): CB 72.100 72.100 71.931 0.169 RESID 216 (T): H 7.301 7.301 8.175 -0.874 RESID 217 (K): N 125.488 125.488 121.503 3.985 RESID 217 (K): HA 3.919 3.919 3.976 -0.057 RESID 217 (K): C 177.698 177.698 177.387 0.311 RESID 217 (K): CA 59.931 59.931 57.404 2.527 RESID 217 (K): CB 32.341 32.341 32.200 0.141 RESID 217 (K): H 9.199 9.199 8.581 0.618 RESID 218 (G): N 115.540 115.540 109.926 5.614 RESID 218 (G): C 174.609 174.609 174.464 0.145 RESID 218 (G): CA 44.893 44.893 44.508 0.385 RESID 218 (G): H 8.911 8.911 9.125 -0.214 RESID 219 (T): N 119.730 119.730 118.092 1.638 RESID 219 (T): HA 4.214 4.214 4.301 -0.087 RESID 219 (T): C 172.870 172.870 173.743 -0.873 RESID 219 (T): CA 65.228 65.228 63.587 1.641 RESID 219 (T): CB 69.773 69.773 69.749 0.024 RESID 219 (T): H 8.284 8.284 7.403 0.881 RESID 220 (I): N 127.765 127.765 126.234 1.531 RESID 220 (I): HA 5.078 5.078 4.832 0.246 RESID 220 (I): C 175.269 175.269 175.332 -0.063 RESID 220 (I): CA 59.781 59.781 59.417 0.364 RESID 220 (I): CB 37.135 37.135 37.287 -0.152 RESID 220 (I): H 9.105 9.105 8.164 0.941 RESID 221 (I): N 119.664 119.664 121.661 -1.997 RESID 221 (I): HA 5.130 5.130 5.255 -0.125 RESID 221 (I): C 173.366 173.366 174.213 -0.847 RESID 221 (I): CA 58.756 58.756 58.351 0.405 RESID 221 (I): CB 41.040 41.040 42.710 -1.670 RESID 221 (I): H 9.396 9.396 9.336 0.060 RESID 222 (E): N 124.036 124.036 121.880 2.156 RESID 222 (E): HA 5.224 5.224 4.910 0.314 RESID 222 (E): C 176.422 176.422 175.181 1.241 RESID 222 (E): CA 53.934 53.934 54.648 -0.714 RESID 222 (E): CB 31.947 31.947 32.526 -0.580 RESID 222 (E): H 8.925 8.925 8.709 0.216 RESID 223 (V): N 120.364 120.364 120.469 -0.105 RESID 223 (V): HA 5.241 5.241 4.574 0.667 RESID 223 (V): C 174.299 174.299 173.653 0.646 RESID 223 (V): CA 58.105 58.105 59.076 -0.971 RESID 223 (V): CB 34.749 34.749 35.392 -0.643 RESID 223 (V): H 9.263 9.263 8.986 0.277 RESID 224 (N): N 117.075 117.075 120.431 -3.356 RESID 224 (N): HA 4.823 4.823 4.976 -0.153 RESID 224 (N): C 175.775 175.775 174.837 0.938 RESID 224 (N): CA 51.676 51.676 52.522 -0.846 RESID 224 (N): CB 38.253 38.253 39.849 -1.596 RESID 224 (N): H 8.145 8.145 8.982 -0.837 RESID 225 (V): N 118.114 118.114 127.756 -9.642 RESID 225 (V): HA 4.208 4.208 4.392 -0.184 RESID 225 (V): C 176.503 176.503 173.609 2.894 RESID 225 (V): CA 61.270 61.270 61.155 0.115 RESID 225 (V): CB 31.535 31.535 31.597 -0.062 RESID 225 (V): H 8.061 8.061 8.231 -0.170 RESID 226 (S): N 117.767 117.767 120.980 -3.213 RESID 226 (S): HA 4.106 4.106 4.453 -0.347 RESID 226 (S): CB 63.326 63.326 63.689 -0.363 RESID 226 (S): H 8.288 8.288 7.873 0.415 RESID 227 (D): HA 4.592 4.592 4.592 -0.000 RESID 227 (D): C 176.461 176.461 177.208 -0.747 RESID 227 (D): CA 54.798 54.798 54.478 0.320 RESID 227 (D): CB 40.675 40.675 40.282 0.393 RESID 227 (D): H 8.328 8.328 8.640 -0.312 RESID 228 (L): N 120.955 120.955 119.727 1.228 RESID 228 (L): HA 4.067 4.067 4.269 -0.202 RESID 228 (L): C 178.213 178.213 178.081 0.132 RESID 228 (L): CA 55.586 55.586 55.269 0.317 RESID 228 (L): CB 41.627 41.627 41.748 -0.121 RESID 228 (L): H 7.899 7.899 7.808 0.091 RESID 229 (G): N 107.780 107.780 107.652 0.128 RESID 229 (G): C 173.938 173.938 174.727 -0.789 RESID 229 (G): CA 45.781 45.781 45.395 0.386 RESID 229 (G): H 8.260 8.260 8.303 -0.043 RESID 230 (I): N 119.892 119.892 116.798 3.094 RESID 230 (I): HA 4.195 4.195 4.617 -0.422 RESID 230 (I): C 176.126 176.126 174.759 1.367 RESID 230 (I): CA 61.273 61.273 59.689 1.584 RESID 230 (I): CB 39.055 39.055 40.138 -1.083 RESID 230 (I): H 8.002 8.002 7.462 0.540 RESID 231 (V): N 124.417 124.417 123.389 1.028 RESID 231 (V): HA 4.128 4.128 4.452 -0.324 RESID 231 (V): C 176.584 176.584 174.932 1.652 RESID 231 (V): CA 63.079 63.079 61.711 1.368 RESID 231 (V): CB 32.462 32.462 33.585 -1.123 RESID 231 (V): H 8.356 8.356 8.269 0.087 RESID 232 (T): N 117.583 117.583 123.633 -6.050 RESID 232 (T): HA 4.448 4.448 4.480 -0.032 RESID 232 (T): C 175.049 175.049 173.782 1.267 RESID 232 (T): CA 61.668 61.668 60.715 0.953 RESID 232 (T): CB 70.458 70.458 69.892 0.566 RESID 232 (T): H 8.227 8.227 8.199 0.028 RESID 233 (A): N 124.447 124.447 123.532 0.915 RESID 233 (A): HA 4.307 4.307 4.333 -0.026 RESID 233 (A): C 178.159 178.159 177.431 0.728 RESID 233 (A): CA 53.632 53.632 53.254 0.378 RESID 233 (A): CB 18.917 18.917 17.659 1.258 RESID 233 (A): H 8.526 8.526 8.338 0.188 RESID 234 (S): N 112.507 112.507 115.674 -3.167 RESID 234 (S): HA 4.428 4.428 4.100 0.328 RESID 234 (S): C 175.019 175.019 174.432 0.587 RESID 234 (S): CA 58.865 58.865 59.647 -0.781 RESID 234 (S): CB 63.512 63.512 62.464 1.048 RESID 234 (S): H 8.218 8.218 8.755 -0.537 RESID 235 (G): N 110.835 110.835 106.472 4.363 RESID 235 (G): C 173.963 173.963 175.504 -1.541 RESID 235 (G): CA 45.331 45.331 45.901 -0.570 RESID 235 (G): H 8.220 8.220 8.236 -0.016 RESID 236 (K): N 120.718 120.718 119.970 0.748 RESID 236 (K): HA 4.459 4.459 4.138 0.321 RESID 236 (K): C 176.376 176.376 177.393 -1.017 RESID 236 (K): CA 56.306 56.306 58.015 -1.709 RESID 236 (K): CB 33.055 33.055 32.524 0.531 RESID 236 (K): H 8.236 8.236 8.015 0.221 RESID 237 (I): N 121.996 121.996 111.431 10.565 RESID 237 (I): HA 4.260 4.260 4.697 -0.437 RESID 237 (I): C 175.363 175.363 174.902 0.461 RESID 237 (I): CA 60.337 60.337 59.292 1.045 RESID 237 (I): CB 38.979 38.979 37.448 1.531 RESID 237 (I): H 8.219 8.219 7.580 0.639 RESID 238 (A): N 128.866 128.866 125.432 3.434 RESID 238 (A): HA 4.551 4.551 4.703 -0.152 RESID 238 (A): C 178.539 178.539 176.477 2.062 RESID 238 (A): CA 52.152 52.152 52.070 0.082 RESID 238 (A): CB 19.485 19.485 18.838 0.647 RESID 238 (A): H 8.666 8.666 7.524 1.142 RESID 239 (W): N 125.192 125.192 123.288 1.904 RESID 239 (W): HA 4.553 4.553 4.656 -0.103 RESID 239 (W): C 176.067 176.067 174.471 1.596 RESID 239 (W): CA 58.255 58.255 56.923 1.332 RESID 239 (W): CB 29.110 29.110 32.412 -3.302 RESID 239 (W): H 8.919 8.919 7.904 1.015 RESID 240 (G): N 110.297 110.297 109.103 1.194 RESID 240 (G): CA 44.765 44.765 44.737 0.028 RESID 240 (G): H 7.861 7.861 8.736 -0.875 RESID 241 (R): HA 5.449 5.449 4.682 0.767 RESID 242 (Y): N 115.177 115.177 118.774 -3.597 RESID 242 (Y): HA 5.856 5.856 5.570 0.286 RESID 242 (Y): C 175.079 175.079 175.336 -0.257 RESID 242 (Y): CA 56.324 56.324 57.044 -0.720 RESID 242 (Y): CB 41.276 41.276 40.832 0.444 RESID 242 (Y): H 7.157 7.157 8.657 -1.500 RESID 243 (A): N 123.753 123.753 123.848 -0.095 RESID 243 (A): HA 5.180 5.180 4.964 0.216 RESID 243 (A): C 173.394 173.394 174.949 -1.555 RESID 243 (A): CA 50.169 50.169 49.842 0.327 RESID 243 (A): CB 24.353 24.353 22.809 1.544 RESID 243 (A): H 9.561 9.561 9.158 0.403 RESID 244 (Q): N 121.500 121.500 120.186 1.314 RESID 244 (Q): HA 5.176 5.176 5.391 -0.215 RESID 244 (Q): C 175.512 175.512 175.331 0.181 RESID 244 (Q): CA 53.952 53.952 53.332 0.620 RESID 244 (Q): CB 32.242 32.242 32.045 0.197 RESID 244 (Q): H 9.210 9.210 8.911 0.299 RESID 245 (I): N 127.583 127.583 128.045 -0.462 RESID 245 (I): HA 4.438 4.438 4.460 -0.022 RESID 245 (I): C 178.905 178.905 175.164 3.741 RESID 245 (I): CA 64.004 64.004 60.302 3.702 RESID 245 (I): CB 37.597 37.597 37.177 0.420 RESID 245 (I): H 9.191 9.191 9.256 -0.065 RESID 246 (T): N 120.784 120.784 122.585 -1.801 RESID 246 (T): HA 4.449 4.449 4.598 -0.149 RESID 246 (T): C 173.716 173.716 172.887 0.829 RESID 246 (T): CA 61.873 61.873 59.738 2.135 RESID 246 (T): CB 70.087 70.087 69.120 0.967 RESID 246 (T): H 9.423 9.423 8.964 0.459 RESID 247 (N): N 125.130 125.130 126.096 -0.966 RESID 247 (N): HA 5.081 5.081 4.762 0.319 RESID 247 (N): C 170.873 170.873 174.284 -3.411 RESID 247 (N): CA 51.058 51.058 52.700 -1.643 RESID 247 (N): CB 39.295 39.295 38.544 0.751 RESID 247 (N): H 8.137 8.137 8.543 -0.406 RESID 248 (N): N 113.422 113.422 120.593 -7.171 RESID 248 (N): HA 5.454 5.454 5.252 0.202 RESID 248 (N): C 173.800 173.800 173.928 -0.128 RESID 248 (N): CA 50.069 50.069 51.232 -1.163 RESID 248 (N): CB 39.193 39.193 39.748 -0.555 RESID 248 (N): H 8.056 8.056 8.948 -0.892 RESID 249 (P): HA 4.409 4.409 4.403 0.006 RESID 249 (P): C 177.834 177.834 178.297 -0.463 RESID 249 (P): CA 65.750 65.750 65.053 0.697 RESID 249 (P): CB 32.889 32.889 31.852 1.037 RESID 250 (E): N 115.320 115.320 117.832 -2.512 RESID 250 (E): HA 4.202 4.202 4.132 0.070 RESID 250 (E): C 177.711 177.711 177.043 0.668 RESID 250 (E): CA 58.733 58.733 58.705 0.028 RESID 250 (E): CB 29.012 29.012 29.065 -0.053 RESID 250 (E): H 9.024 9.024 8.777 0.247 RESID 251 (N): N 115.277 115.277 117.021 -1.744 RESID 251 (N): HA 4.824 4.824 4.761 0.063 RESID 251 (N): C 176.589 176.589 176.587 0.002 RESID 251 (N): CA 54.412 54.412 54.410 0.002 RESID 251 (N): CB 40.176 40.176 39.351 0.825 RESID 251 (N): H 7.607 7.607 7.659 -0.052 RESID 252 (D): N 117.480 117.480 118.330 -0.850 RESID 252 (D): HA 4.624 4.624 4.696 -0.072 RESID 252 (D): C 177.836 177.836 177.266 0.570 RESID 252 (D): CA 55.792 55.792 54.425 1.367 RESID 252 (D): CB 42.149 42.149 42.216 -0.067 RESID 252 (D): H 8.071 8.071 8.344 -0.273 RESID 253 (G): N 108.124 108.124 107.015 1.109 RESID 253 (G): C 172.696 172.696 174.274 -1.578 RESID 253 (G): CA 46.109 46.109 45.106 1.003 RESID 253 (G): H 8.532 8.532 7.940 0.592 RESID 254 (C): N 110.686 110.686 117.294 -6.608 RESID 254 (C): HA 4.377 4.377 4.645 -0.268 RESID 254 (C): C 171.564 171.564 173.259 -1.695 RESID 254 (C): CA 54.893 54.893 56.437 -1.544 RESID 254 (C): CB 29.976 29.976 31.606 -1.630 RESID 254 (C): H 7.396 7.396 7.280 0.116 RESID 255 (V): N 120.342 120.342 121.845 -1.503 RESID 255 (V): HA 4.073 4.073 4.086 -0.013 RESID 255 (V): C 173.260 173.260 174.759 -1.499 RESID 255 (V): CA 62.205 62.205 63.476 -1.271 RESID 255 (V): CB 33.342 33.342 32.152 1.190 RESID 255 (V): H 9.075 9.075 8.744 0.331 RESID 256 (N): N 125.659 125.659 125.876 -0.217 RESID 256 (N): HA 5.524 5.524 5.062 0.462 RESID 256 (N): C 174.084 174.084 173.748 0.336 RESID 256 (N): CA 50.789 50.789 52.447 -1.658 RESID 256 (N): CB 39.608 39.608 41.487 -1.879 RESID 256 (N): H 8.588 8.588 8.700 -0.112 RESID 257 (A): N 123.453 123.453 122.728 0.725 RESID 257 (A): HA 5.336 5.336 5.469 -0.133 RESID 257 (A): C 173.777 173.777 174.856 -1.079 RESID 257 (A): CA 50.698 50.698 50.220 0.478 RESID 257 (A): CB 24.179 24.179 23.227 0.952 RESID 257 (A): H 8.966 8.966 9.116 -0.150 RESID 258 (V): N 120.758 120.758 121.113 -0.355 RESID 258 (V): HA 5.036 5.036 4.888 0.148 RESID 258 (V): CA 58.376 58.376 59.144 -0.768 RESID 258 (V): CB 34.600 34.600 35.974 -1.374 RESID 258 (V): H 8.959 8.959 8.719 0.240 RESID 259 (L): N 130.103 130.103 129.629 0.474 RESID 259 (L): HA 3.949 3.949 4.388 -0.439 RESID 259 (L): C 176.255 176.255 175.646 0.609 RESID 259 (L): CA 55.787 55.787 54.316 1.471 RESID 259 (L): CB 44.138 44.138 42.696 1.442 RESID 259 (L): H 8.540 8.540 8.324 0.216 RESID 260 (L): N 125.895 125.895 126.833 -0.938 RESID 260 (L): HA 4.384 4.384 4.713 -0.329 RESID 260 (L): C 176.602 176.602 175.607 0.995 RESID 260 (L): CA 55.241 55.241 55.030 0.211 RESID 260 (L): CB 40.474 40.474 41.747 -1.273 RESID 260 (L): H 8.361 8.361 8.011 0.350 N HA C CA CB H RESID 170 (R): -0.083 -0.248 -0.187 1.368 1.120 0.367 RESID 171 (F): -0.881 0.043 0.589 -0.172 -0.181 -0.044 RESID 172 (I): -2.481 -0.155 0.738 -0.014 1.099 -0.099 RESID 173 (R): -1.390 -0.173 -0.272 0.945 0.048 0.049 RESID 174 (P): ----- 0.207 0.326 -1.809 -0.477 ----- RESID 175 (M): 8.766 -0.101 1.655 0.706 -0.983 0.920 RESID 176 (G): 1.257 ----- -0.224 -0.099 ----- 0.432 RESID 177 (L): 3.266 -0.051 0.462 0.129 0.509 0.682 RESID 178 (R): 0.202 -0.165 -0.319 -0.212 0.366 0.081 RESID 179 (Y): -3.316 0.041 0.673 0.891 -1.516 -0.483 RESID 180 (K): -7.789 0.362 1.766 0.468 3.785 0.700 RESID 181 (K): -5.632 0.262 -0.240 -1.482 0.368 -0.379 RESID 182 (A): -5.216 -0.078 0.010 -0.742 -0.119 0.027 RESID 183 (N): 1.317 -0.150 -0.112 0.396 -0.472 0.810 RESID 184 (V): 3.366 0.191 -1.495 0.721 1.350 0.943 RESID 185 (T): -0.202 0.469 -0.087 -0.919 1.465 0.101 RESID 186 (H): 2.669 -0.638 1.710 0.321 1.571 -0.072 RESID 187 (P): ----- 0.137 0.119 -0.877 0.135 ----- RESID 188 (T): 1.307 0.314 ----- -1.129 -0.119 0.356 RESID 189 (L): 2.103 -0.328 ----- 0.489 0.172 0.347 RESID 190 (N): -2.388 -0.091 ----- -0.164 -1.220 0.143 RESID 191 (V): -6.414 0.208 ----- -0.820 -0.309 -0.838 RESID 192 (T): -2.329 0.487 ----- -0.141 1.115 0.329 RESID 193 (V): -3.851 0.202 -0.389 -1.284 0.352 -0.053 RESID 194 (Q): -3.121 0.727 0.522 -0.871 0.826 0.078 RESID 195 (L): -3.130 0.206 -0.174 0.038 0.498 0.099 RESID 196 (P): ----- -0.030 0.045 0.251 0.845 ----- RESID 197 (I): 0.180 0.122 -0.022 0.695 0.955 -0.420 RESID 198 (L): -0.829 0.196 0.081 -0.942 1.288 0.964 RESID 199 (S): -2.298 -0.105 -0.140 0.578 -1.446 0.225 RESID 200 (V): 0.933 -0.371 0.323 1.772 -0.773 0.493 RESID 201 (K): 3.635 -0.534 1.415 1.169 -3.095 -0.240 RESID 202 (K): 1.585 -0.260 0.539 1.286 0.258 0.100 RESID 203 (N): 3.647 -0.002 -0.336 0.754 0.561 0.228 RESID 204 (P): ----- -0.118 -0.038 -0.012 -0.028 ----- RESID 205 (S): -0.283 0.110 -0.915 -0.493 0.239 0.090 RESID 206 (N): -1.513 0.061 -0.276 ----- 0.451 0.231 RESID 207 (P): ----- 0.121 1.116 0.662 -0.160 ----- RESID 208 (L): 5.519 0.332 -0.591 -0.105 0.768 0.925 RESID 209 (Y): -2.982 0.430 -0.657 ----- -1.194 -0.693 RESID 210 (T): 5.032 0.698 0.355 -2.030 2.151 -0.581 RESID 211 (Q): 1.693 0.162 -0.995 -1.656 0.260 0.012 RESID 212 (L): 1.418 -0.036 -0.036 -0.093 0.758 0.121 RESID 213 (G): 2.804 ----- -1.356 0.544 ----- 0.101 RESID 214 (V): -1.707 0.147 -0.793 0.330 0.417 0.127 RESID 215 (L): -0.747 0.305 -1.531 -2.225 -0.170 0.115 RESID 216 (T): -4.964 0.119 0.913 -1.421 0.169 -0.874 RESID 217 (K): 3.985 -0.057 0.311 2.527 0.141 0.618 RESID 218 (G): 5.614 ----- 0.145 0.385 ----- -0.214 RESID 219 (T): 1.638 -0.087 -0.873 1.641 0.024 0.881 RESID 220 (I): 1.531 0.246 -0.063 0.364 -0.152 0.941 RESID 221 (I): -1.997 -0.125 -0.847 0.405 -1.670 0.060 RESID 222 (E): 2.156 0.314 1.241 -0.714 -0.580 0.216 RESID 223 (V): -0.105 0.667 0.646 -0.971 -0.643 0.277 RESID 224 (N): -3.356 -0.153 0.938 -0.846 -1.596 -0.837 RESID 225 (V): -9.642 -0.184 2.894 0.115 -0.062 -0.170 RESID 226 (S): -3.213 -0.347 ----- ----- -0.363 0.415 RESID 227 (D): ----- -0.000 -0.747 0.320 0.393 -0.312 RESID 228 (L): 1.228 -0.202 0.132 0.317 -0.121 0.091 RESID 229 (G): 0.128 ----- -0.789 0.386 ----- -0.043 RESID 230 (I): 3.094 -0.422 1.367 1.584 -1.083 0.540 RESID 231 (V): 1.028 -0.324 1.652 1.368 -1.123 0.087 RESID 232 (T): -6.050 -0.032 1.267 0.953 0.566 0.028 RESID 233 (A): 0.915 -0.026 0.728 0.378 1.258 0.188 RESID 234 (S): -3.167 0.328 0.587 -0.781 1.048 -0.537 RESID 235 (G): 4.363 ----- -1.541 -0.570 ----- -0.016 RESID 236 (K): 0.748 0.321 -1.017 -1.709 0.531 0.221 RESID 237 (I): 10.565 -0.437 0.461 1.045 1.531 0.639 RESID 238 (A): 3.434 -0.152 2.062 0.082 0.647 1.142 RESID 239 (W): 1.904 -0.103 1.596 1.332 -3.302 1.015 RESID 240 (G): 1.194 ----- ----- 0.028 ----- -0.875 RESID 241 (R): ----- 0.767 ----- ----- ----- ----- RESID 242 (Y): -3.597 0.286 -0.257 -0.720 0.444 -1.500 RESID 243 (A): -0.095 0.216 -1.555 0.327 1.544 0.403 RESID 244 (Q): 1.314 -0.215 0.181 0.620 0.197 0.299 RESID 245 (I): -0.462 -0.022 3.741 3.702 0.420 -0.065 RESID 246 (T): -1.801 -0.149 0.829 2.135 0.967 0.459 RESID 247 (N): -0.966 0.319 -3.411 -1.643 0.751 -0.406 RESID 248 (N): -7.171 0.202 -0.128 -1.163 -0.555 -0.892 RESID 249 (P): ----- 0.006 -0.463 0.697 1.037 ----- RESID 250 (E): -2.512 0.070 0.668 0.028 -0.053 0.247 RESID 251 (N): -1.744 0.063 0.002 0.002 0.825 -0.052 RESID 252 (D): -0.850 -0.072 0.570 1.367 -0.067 -0.273 RESID 253 (G): 1.109 ----- -1.578 1.003 ----- 0.592 RESID 254 (C): -6.608 -0.268 -1.695 -1.544 -1.630 0.116 RESID 255 (V): -1.503 -0.013 -1.499 -1.271 1.190 0.331 RESID 256 (N): -0.217 0.462 0.336 -1.658 -1.879 -0.112 RESID 257 (A): 0.725 -0.133 -1.079 0.478 0.952 -0.150 RESID 258 (V): -0.355 0.148 ----- -0.768 -1.374 0.240 RESID 259 (L): 0.474 -0.439 0.609 1.471 1.442 0.216 RESID 260 (L): -0.938 -0.329 0.995 0.211 -1.273 0.350 DATA CS_STAT_INFO N RMS: 3.447 ppm Count: 84 Average Difference: 0.267 +/- 3.458 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 99 Average Difference: -0.053 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.083 ppm Count: 83 Average Difference: -0.106 +/- 1.084 ppm DATA CS_STAT_INFO CA RMS: 1.075 ppm Count: 88 Average Difference: -0.060 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 1.100 ppm Count: 84 Average Difference: -0.124 +/- 1.100 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 85 Average Difference: -0.116 +/- 0.490 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 169 (E): N 123.017 123.017 123.219 -0.202 RESID 169 (E): HA 4.218 4.218 4.798 -0.580 RESID 169 (E): C 175.857 175.857 176.791 -0.934 RESID 169 (E): CA 56.438 56.438 55.842 0.596 RESID 169 (E): CB 30.555 30.555 29.201 1.354 RESID 169 (E): H 8.234 8.234 8.873 -0.639 RESID 170 (R): N 121.590 121.590 119.929 1.661 RESID 170 (R): HA 4.221 4.221 4.090 0.131 RESID 170 (R): C 175.632 175.632 175.724 -0.092 RESID 170 (R): CA 56.653 56.653 57.187 -0.534 RESID 170 (R): CB 30.939 30.939 30.400 0.539 RESID 170 (R): H 8.360 8.360 7.963 0.397 RESID 171 (F): N 121.537 121.537 117.321 4.216 RESID 171 (F): HA 4.692 4.692 4.465 0.227 RESID 171 (F): C 175.340 175.340 175.001 0.339 RESID 171 (F): CA 57.515 57.515 58.223 -0.708 RESID 171 (F): CB 39.733 39.733 39.807 -0.074 RESID 171 (F): H 8.364 8.364 7.612 0.752 RESID 172 (I): N 123.567 123.567 117.707 5.860 RESID 172 (I): HA 4.175 4.175 3.925 0.249 RESID 172 (I): C 175.368 175.368 173.911 1.457 RESID 172 (I): CA 60.437 60.437 62.100 -1.663 RESID 172 (I): CB 39.111 39.111 35.999 3.112 RESID 172 (I): H 8.357 8.357 8.678 -0.321 RESID 173 (R): N 126.630 126.630 123.011 3.619 RESID 173 (R): HA 4.540 4.540 4.832 -0.292 RESID 173 (R): C 174.024 174.024 173.918 0.106 RESID 173 (R): CA 54.026 54.026 52.930 1.096 RESID 173 (R): CB 30.177 30.177 31.347 -1.170 RESID 173 (R): H 8.497 8.497 7.906 0.591 RESID 174 (P): HA 4.432 4.432 4.268 0.164 RESID 174 (P): C 177.033 177.033 177.255 -0.222 RESID 174 (P): CA 62.986 62.986 65.165 -2.179 RESID 174 (P): CB 32.146 32.146 32.461 -0.315 RESID 175 (M): N 121.354 121.354 112.074 9.280 RESID 175 (M): HA 4.433 4.433 4.473 -0.040 RESID 175 (M): C 176.909 176.909 174.739 2.170 RESID 175 (M): CA 55.790 55.790 56.111 -0.321 RESID 175 (M): CB 32.922 32.922 33.492 -0.570 RESID 175 (M): H 8.624 8.624 7.838 0.786 RESID 176 (G): N 109.774 109.774 110.758 -0.984 RESID 176 (G): C 173.994 173.994 172.797 1.197 RESID 176 (G): CA 45.245 45.245 45.078 0.168 RESID 176 (G): H 8.521 8.521 8.033 0.488 RESID 177 (L): N 120.972 120.972 123.644 -2.672 RESID 177 (L): HA 4.299 4.299 4.863 -0.564 RESID 177 (L): C 178.027 178.027 176.313 1.714 RESID 177 (L): CA 55.010 55.010 53.106 1.904 RESID 177 (L): CB 42.716 42.716 43.191 -0.475 RESID 177 (L): H 8.188 8.188 7.852 0.336 RESID 178 (R): N 121.829 121.829 119.859 1.970 RESID 178 (R): HA 3.932 3.932 4.045 -0.113 RESID 178 (R): C 175.675 175.675 175.755 -0.080 RESID 178 (R): CA 57.426 57.426 56.767 0.659 RESID 178 (R): CB 30.615 30.615 30.459 0.155 RESID 178 (R): H 8.676 8.676 8.571 0.105 RESID 179 (Y): N 115.195 115.195 118.434 -3.239 RESID 179 (Y): HA 4.660 4.660 4.650 0.010 RESID 179 (Y): C 174.647 174.647 174.610 0.037 RESID 179 (Y): CA 56.794 56.794 56.446 0.348 RESID 179 (Y): CB 40.680 40.680 40.970 -0.290 RESID 179 (Y): H 7.149 7.149 7.563 -0.414 RESID 180 (K): N 118.411 118.411 122.734 -4.323 RESID 180 (K): HA 4.467 4.467 4.548 -0.081 RESID 180 (K): C 177.159 177.159 175.672 1.487 RESID 180 (K): CA 56.282 56.282 55.813 0.469 RESID 180 (K): CB 33.887 33.887 32.793 1.094 RESID 180 (K): H 8.749 8.749 8.783 -0.034 RESID 181 (K): N 117.926 117.926 125.100 -7.174 RESID 181 (K): HA 5.144 5.144 4.811 0.333 RESID 181 (K): C 173.760 173.760 174.656 -0.896 RESID 181 (K): CA 54.499 54.499 55.652 -1.153 RESID 181 (K): CB 37.030 37.030 36.014 1.016 RESID 181 (K): H 7.934 7.934 8.507 -0.573 RESID 182 (A): N 121.012 121.012 126.510 -5.498 RESID 182 (A): HA 4.880 4.880 4.655 0.225 RESID 182 (A): C 175.287 175.287 174.783 0.504 RESID 182 (A): CA 49.657 49.657 50.671 -1.014 RESID 182 (A): CB 22.712 22.712 22.951 -0.239 RESID 182 (A): H 9.108 9.108 8.943 0.165 RESID 183 (N): N 120.384 120.384 118.950 1.434 RESID 183 (N): HA 4.865 4.865 4.889 -0.024 RESID 183 (N): C 174.306 174.306 174.578 -0.272 RESID 183 (N): CA 52.808 52.808 52.170 0.638 RESID 183 (N): CB 37.769 37.769 38.863 -1.094 RESID 183 (N): H 9.303 9.303 8.157 1.146 RESID 184 (V): N 130.615 130.615 129.045 1.570 RESID 184 (V): HA 4.780 4.780 5.030 -0.250 RESID 184 (V): C 174.479 174.479 175.646 -1.167 RESID 184 (V): CA 61.981 61.981 61.127 0.855 RESID 184 (V): CB 32.983 32.983 32.222 0.761 RESID 184 (V): H 9.681 9.681 9.042 0.639 RESID 185 (T): N 125.106 125.106 124.932 0.174 RESID 185 (T): HA 5.321 5.321 4.930 0.391 RESID 185 (T): C 173.324 173.324 173.401 -0.077 RESID 185 (T): CA 61.313 61.313 61.718 -0.405 RESID 185 (T): CB 71.082 71.082 69.987 1.095 RESID 185 (T): H 9.208 9.208 8.883 0.325 RESID 186 (H): N 130.325 130.325 127.097 3.228 RESID 186 (H): HA 4.313 4.313 5.134 -0.821 RESID 186 (H): C 175.745 175.745 174.010 1.735 RESID 186 (H): CA 54.197 54.197 54.188 0.009 RESID 186 (H): CB 31.902 31.902 30.857 1.046 RESID 186 (H): H 9.248 9.248 9.132 0.116 RESID 187 (P): HA 4.487 4.487 4.281 0.206 RESID 187 (P): C 177.240 177.240 177.723 -0.483 RESID 187 (P): CA 64.271 64.271 65.421 -1.150 RESID 187 (P): CB 31.891 31.891 31.782 0.109 RESID 188 (T): N 114.479 114.479 111.779 2.700 RESID 188 (T): HA 4.510 4.510 4.123 0.387 RESID 188 (T): CA 63.550 63.550 65.194 -1.644 RESID 188 (T): CB 68.812 68.812 68.877 -0.065 RESID 188 (T): H 8.812 8.812 8.540 0.272 RESID 189 (L): N 121.471 121.471 119.093 2.378 RESID 189 (L): HA 4.176 4.176 4.450 -0.274 RESID 189 (L): CA 55.220 55.220 54.666 0.554 RESID 189 (L): CB 42.949 42.949 43.066 -0.116 RESID 189 (L): H 8.000 8.000 7.729 0.271 RESID 190 (N): N 114.729 114.729 117.541 -2.812 RESID 190 (N): HA 4.322 4.322 4.467 -0.145 RESID 190 (N): CA 54.349 54.349 54.475 -0.126 RESID 190 (N): CB 36.868 36.868 37.829 -0.961 RESID 190 (N): H 8.439 8.439 8.182 0.257 RESID 191 (V): N 112.177 112.177 119.814 -7.637 RESID 191 (V): HA 4.657 4.657 4.514 0.143 RESID 191 (V): CA 59.835 59.835 60.717 -0.882 RESID 191 (V): CB 35.804 35.804 36.178 -0.374 RESID 191 (V): H 6.876 6.876 7.754 -0.878 RESID 192 (T): N 121.905 121.905 122.447 -0.542 RESID 192 (T): HA 5.592 5.592 5.329 0.263 RESID 192 (T): CA 61.990 61.990 59.884 2.106 RESID 192 (T): CB 70.701 70.701 69.325 1.376 RESID 192 (T): H 8.846 8.846 8.234 0.612 RESID 193 (V): N 123.840 123.840 122.239 1.601 RESID 193 (V): HA 4.589 4.589 4.677 -0.088 RESID 193 (V): C 174.017 174.017 173.612 0.405 RESID 193 (V): CA 59.411 59.411 59.402 0.009 RESID 193 (V): CB 35.872 35.872 35.736 0.136 RESID 193 (V): H 9.208 9.208 9.170 0.038 RESID 194 (Q): N 124.177 124.177 123.771 0.406 RESID 194 (Q): HA 5.346 5.346 5.003 0.343 RESID 194 (Q): C 175.635 175.635 175.047 0.588 RESID 194 (Q): CA 55.482 55.482 55.227 0.255 RESID 194 (Q): CB 29.928 29.928 29.716 0.211 RESID 194 (Q): H 8.734 8.734 8.516 0.218 RESID 195 (L): N 125.422 125.422 128.896 -3.474 RESID 195 (L): HA 5.256 5.256 4.963 0.293 RESID 195 (L): C 174.002 174.002 173.961 0.041 RESID 195 (L): CA 51.352 51.352 51.704 -0.352 RESID 195 (L): CB 45.187 45.187 44.128 1.059 RESID 195 (L): H 9.093 9.093 8.579 0.514 RESID 196 (P): HA 4.778 4.778 4.665 0.113 RESID 196 (P): C 176.333 176.333 176.347 -0.014 RESID 196 (P): CA 62.654 62.654 62.957 -0.303 RESID 196 (P): CB 33.095 33.095 32.109 0.986 RESID 197 (I): N 122.038 122.038 121.599 0.439 RESID 197 (I): HA 4.103 4.103 3.965 0.138 RESID 197 (I): C 176.160 176.160 176.326 -0.166 RESID 197 (I): CA 62.084 62.084 61.081 1.003 RESID 197 (I): CB 39.113 39.113 38.052 1.061 RESID 197 (I): H 8.048 8.048 8.401 -0.353 RESID 198 (L): N 127.609 127.609 129.358 -1.749 RESID 198 (L): HA 4.469 4.469 4.186 0.283 RESID 198 (L): C 177.255 177.255 176.919 0.336 RESID 198 (L): CA 56.144 56.144 56.844 -0.700 RESID 198 (L): CB 43.788 43.788 42.456 1.332 RESID 198 (L): H 9.379 9.379 8.460 0.919 RESID 199 (S): N 110.208 110.208 108.420 1.788 RESID 199 (S): HA 4.608 4.608 5.199 -0.591 RESID 199 (S): C 172.068 172.068 172.806 -0.738 RESID 199 (S): CA 58.459 58.459 57.252 1.207 RESID 199 (S): CB 64.522 64.522 66.688 -2.166 RESID 199 (S): H 7.790 7.790 7.593 0.197 RESID 200 (V): N 119.417 119.417 116.879 2.538 RESID 200 (V): HA 4.461 4.461 4.732 -0.271 RESID 200 (V): C 175.181 175.181 174.996 0.185 RESID 200 (V): CA 61.961 61.961 60.079 1.882 RESID 200 (V): CB 34.174 34.174 33.620 0.554 RESID 200 (V): H 8.801 8.801 9.087 -0.286 RESID 201 (K): N 128.363 128.363 125.066 3.297 RESID 201 (K): HA 4.285 4.285 4.727 -0.442 RESID 201 (K): C 176.327 176.327 175.250 1.077 RESID 201 (K): CA 56.231 56.231 53.969 2.262 RESID 201 (K): CB 33.008 33.008 36.042 -3.034 RESID 201 (K): H 8.792 8.792 9.070 -0.278 RESID 202 (K): N 124.034 124.034 122.895 1.139 RESID 202 (K): HA 4.277 4.277 4.500 -0.223 RESID 202 (K): C 175.309 175.309 175.801 -0.492 RESID 202 (K): CA 56.737 56.737 55.320 1.417 RESID 202 (K): CB 34.051 34.051 34.583 -0.532 RESID 202 (K): H 8.459 8.459 8.484 -0.025 RESID 203 (N): N 124.113 124.113 121.790 2.323 RESID 203 (N): HA 5.122 5.122 4.873 0.249 RESID 203 (N): C 174.325 174.325 175.619 -1.294 RESID 203 (N): CA 50.724 50.724 51.365 -0.641 RESID 203 (N): CB 39.436 39.436 37.608 1.829 RESID 203 (N): H 8.807 8.807 8.528 0.279 RESID 204 (P): HA 4.338 4.338 4.342 -0.004 RESID 204 (P): C 177.070 177.070 177.077 -0.007 RESID 204 (P): CA 64.056 64.056 64.469 -0.413 RESID 204 (P): CB 32.210 32.210 31.754 0.456 RESID 205 (S): N 113.405 113.405 112.222 1.183 RESID 205 (S): HA 4.409 4.409 4.308 0.101 RESID 205 (S): C 173.886 173.886 174.576 -0.690 RESID 205 (S): CA 59.106 59.106 59.035 0.071 RESID 205 (S): CB 63.490 63.490 63.183 0.307 RESID 205 (S): H 8.208 8.208 8.005 0.203 RESID 206 (N): N 119.676 119.676 119.712 -0.036 RESID 206 (N): HA 4.991 4.991 4.621 0.370 RESID 206 (N): C 173.507 173.507 173.745 -0.238 RESID 206 (N): CB 39.013 39.013 38.379 0.634 RESID 206 (N): H 7.858 7.858 7.983 -0.125 RESID 207 (P): HA 4.468 4.468 4.550 -0.082 RESID 207 (P): C 177.593 177.593 175.422 2.171 RESID 207 (P): CA 64.074 64.074 62.341 1.733 RESID 207 (P): CB 32.192 32.192 30.308 1.884 RESID 208 (L): N 119.718 119.718 123.075 -3.357 RESID 208 (L): HA 4.249 4.249 4.305 -0.056 RESID 208 (L): C 177.857 177.857 176.012 1.845 RESID 208 (L): CA 56.117 56.117 54.211 1.906 RESID 208 (L): CB 41.737 41.737 41.270 0.467 RESID 208 (L): H 8.262 8.262 7.668 0.594 RESID 209 (Y): N 118.906 118.906 127.478 -8.572 RESID 209 (Y): HA 4.579 4.579 4.253 0.326 RESID 209 (Y): C 176.746 176.746 176.056 0.690 RESID 209 (Y): CB 37.843 37.843 39.180 -1.337 RESID 209 (Y): H 7.898 7.898 8.215 -0.317 RESID 210 (T): N 115.113 115.113 111.462 3.651 RESID 210 (T): HA 4.513 4.513 4.085 0.428 RESID 210 (T): C 175.002 175.002 175.225 -0.223 RESID 210 (T): CA 63.531 63.531 61.379 2.152 RESID 210 (T): CB 69.387 69.387 69.799 -0.412 RESID 210 (T): H 7.913 7.913 7.805 0.108 RESID 211 (Q): N 121.898 121.898 121.324 0.574 RESID 211 (Q): HA 4.259 4.259 4.069 0.190 RESID 211 (Q): C 176.295 176.295 175.548 0.747 RESID 211 (Q): CA 56.469 56.469 58.004 -1.535 RESID 211 (Q): CB 29.197 29.197 28.907 0.290 RESID 211 (Q): H 8.260 8.260 8.495 -0.235 RESID 212 (L): N 120.746 120.746 112.503 8.243 RESID 212 (L): HA 4.304 4.304 4.591 -0.287 RESID 212 (L): C 177.850 177.850 176.140 1.710 RESID 212 (L): CA 55.182 55.182 54.231 0.951 RESID 212 (L): CB 42.721 42.721 43.048 -0.327 RESID 212 (L): H 8.188 8.188 7.599 0.589 RESID 213 (G): N 109.048 109.048 107.777 1.271 RESID 213 (G): C 173.603 173.603 174.228 -0.625 RESID 213 (G): CA 45.704 45.704 45.956 -0.252 RESID 213 (G): H 8.403 8.403 8.662 -0.259 RESID 214 (V): N 118.773 118.773 121.427 -2.654 RESID 214 (V): HA 4.072 4.072 4.622 -0.550 RESID 214 (V): C 175.476 175.476 176.625 -1.149 RESID 214 (V): CA 62.328 62.328 61.503 0.825 RESID 214 (V): CB 32.775 32.775 32.834 -0.058 RESID 214 (V): H 7.664 7.664 7.732 -0.068 RESID 215 (L): N 125.164 125.164 123.631 1.533 RESID 215 (L): HA 4.501 4.501 4.455 0.046 RESID 215 (L): C 175.367 175.367 177.339 -1.972 RESID 215 (L): CA 54.124 54.124 54.935 -0.811 RESID 215 (L): CB 41.988 41.988 42.776 -0.788 RESID 215 (L): H 8.596 8.596 8.138 0.458 RESID 216 (T): N 111.230 111.230 116.450 -5.220 RESID 216 (T): HA 4.747 4.747 4.666 0.081 RESID 216 (T): C 174.661 174.661 173.071 1.590 RESID 216 (T): CA 59.046 59.046 61.125 -2.079 RESID 216 (T): CB 72.100 72.100 70.947 1.153 RESID 216 (T): H 7.301 7.301 8.540 -1.239 RESID 217 (K): N 125.488 125.488 124.677 0.811 RESID 217 (K): HA 3.919 3.919 4.072 -0.153 RESID 217 (K): C 177.698 177.698 177.464 0.234 RESID 217 (K): CA 59.931 59.931 57.194 2.737 RESID 217 (K): CB 32.341 32.341 32.093 0.248 RESID 217 (K): H 9.199 9.199 8.696 0.503 RESID 218 (G): N 115.540 115.540 110.769 4.771 RESID 218 (G): C 174.609 174.609 174.531 0.078 RESID 218 (G): CA 44.893 44.893 44.599 0.294 RESID 218 (G): H 8.911 8.911 9.170 -0.259 RESID 219 (T): N 119.730 119.730 118.437 1.293 RESID 219 (T): HA 4.214 4.214 4.449 -0.235 RESID 219 (T): C 172.870 172.870 173.519 -0.649 RESID 219 (T): CA 65.228 65.228 63.624 1.604 RESID 219 (T): CB 69.773 69.773 69.702 0.071 RESID 219 (T): H 8.284 8.284 7.478 0.806 RESID 220 (I): N 127.765 127.765 127.992 -0.227 RESID 220 (I): HA 5.078 5.078 4.667 0.411 RESID 220 (I): C 175.269 175.269 175.128 0.141 RESID 220 (I): CA 59.781 59.781 60.900 -1.119 RESID 220 (I): CB 37.135 37.135 38.252 -1.117 RESID 220 (I): H 9.105 9.105 8.137 0.968 RESID 221 (I): N 119.664 119.664 121.551 -1.887 RESID 221 (I): HA 5.130 5.130 5.184 -0.054 RESID 221 (I): C 173.366 173.366 174.122 -0.756 RESID 221 (I): CA 58.756 58.756 58.477 0.279 RESID 221 (I): CB 41.040 41.040 42.539 -1.499 RESID 221 (I): H 9.396 9.396 9.154 0.242 RESID 222 (E): N 124.036 124.036 122.840 1.196 RESID 222 (E): HA 5.224 5.224 4.950 0.274 RESID 222 (E): C 176.422 176.422 175.240 1.182 RESID 222 (E): CA 53.934 53.934 54.706 -0.773 RESID 222 (E): CB 31.947 31.947 32.316 -0.370 RESID 222 (E): H 8.925 8.925 8.584 0.341 RESID 223 (V): N 120.364 120.364 120.936 -0.572 RESID 223 (V): HA 5.241 5.241 4.539 0.702 RESID 223 (V): C 174.299 174.299 173.640 0.659 RESID 223 (V): CA 58.105 58.105 58.992 -0.887 RESID 223 (V): CB 34.749 34.749 35.514 -0.765 RESID 223 (V): H 9.263 9.263 9.055 0.208 RESID 224 (N): N 117.075 117.075 120.694 -3.619 RESID 224 (N): HA 4.823 4.823 5.271 -0.448 RESID 224 (N): C 175.775 175.775 176.065 -0.290 RESID 224 (N): CA 51.676 51.676 51.477 0.199 RESID 224 (N): CB 38.253 38.253 39.146 -0.893 RESID 224 (N): H 8.145 8.145 8.740 -0.595 RESID 225 (V): N 118.114 118.114 119.576 -1.462 RESID 225 (V): HA 4.208 4.208 4.514 -0.306 RESID 225 (V): C 176.503 176.503 174.424 2.079 RESID 225 (V): CA 61.270 61.270 60.988 0.282 RESID 225 (V): CB 31.535 31.535 29.619 1.916 RESID 225 (V): H 8.061 8.061 8.797 -0.736 RESID 226 (S): N 117.767 117.767 122.061 -4.294 RESID 226 (S): HA 4.106 4.106 4.516 -0.410 RESID 226 (S): CB 63.326 63.326 64.814 -1.488 RESID 226 (S): H 8.288 8.288 7.985 0.303 RESID 227 (D): HA 4.592 4.592 4.701 -0.109 RESID 227 (D): C 176.461 176.461 176.880 -0.419 RESID 227 (D): CA 54.798 54.798 55.237 -0.439 RESID 227 (D): CB 40.675 40.675 42.097 -1.422 RESID 227 (D): H 8.328 8.328 8.538 -0.210 RESID 228 (L): N 120.955 120.955 116.137 4.818 RESID 228 (L): HA 4.067 4.067 3.986 0.081 RESID 228 (L): C 178.213 178.213 177.205 1.008 RESID 228 (L): CA 55.586 55.586 56.321 -0.735 RESID 228 (L): CB 41.627 41.627 41.223 0.404 RESID 228 (L): H 7.899 7.899 8.360 -0.461 RESID 229 (G): N 107.780 107.780 104.978 2.802 RESID 229 (G): C 173.938 173.938 174.099 -0.161 RESID 229 (G): CA 45.781 45.781 45.162 0.619 RESID 229 (G): H 8.260 8.260 8.042 0.218 RESID 230 (I): N 119.892 119.892 115.297 4.595 RESID 230 (I): HA 4.195 4.195 4.668 -0.473 RESID 230 (I): C 176.126 176.126 174.682 1.444 RESID 230 (I): CA 61.273 61.273 59.068 2.205 RESID 230 (I): CB 39.055 39.055 41.073 -2.018 RESID 230 (I): H 8.002 8.002 7.656 0.346 RESID 231 (V): N 124.417 124.417 122.118 2.299 RESID 231 (V): HA 4.128 4.128 4.542 -0.414 RESID 231 (V): C 176.584 176.584 175.122 1.462 RESID 231 (V): CA 63.079 63.079 62.049 1.030 RESID 231 (V): CB 32.462 32.462 32.036 0.426 RESID 231 (V): H 8.356 8.356 8.349 0.007 RESID 232 (T): N 117.583 117.583 122.807 -5.224 RESID 232 (T): HA 4.448 4.448 4.455 -0.007 RESID 232 (T): C 175.049 175.049 173.595 1.454 RESID 232 (T): CA 61.668 61.668 61.226 0.442 RESID 232 (T): CB 70.458 70.458 69.181 1.277 RESID 232 (T): H 8.227 8.227 8.624 -0.397 RESID 233 (A): N 124.447 124.447 123.166 1.281 RESID 233 (A): HA 4.307 4.307 4.431 -0.124 RESID 233 (A): C 178.159 178.159 176.024 2.135 RESID 233 (A): CA 53.632 53.632 51.928 1.704 RESID 233 (A): CB 18.917 18.917 20.708 -1.791 RESID 233 (A): H 8.526 8.526 7.705 0.821 RESID 234 (S): N 112.507 112.507 120.326 -7.819 RESID 234 (S): HA 4.428 4.428 4.345 0.083 RESID 234 (S): C 175.019 175.019 175.255 -0.236 RESID 234 (S): CA 58.865 58.865 58.949 -0.084 RESID 234 (S): CB 63.512 63.512 62.051 1.461 RESID 234 (S): H 8.218 8.218 8.567 -0.349 RESID 235 (G): N 110.835 110.835 112.356 -1.521 RESID 235 (G): C 173.963 173.963 175.537 -1.574 RESID 235 (G): CA 45.331 45.331 45.561 -0.230 RESID 235 (G): H 8.220 8.220 8.421 -0.201 RESID 236 (K): N 120.718 120.718 119.237 1.481 RESID 236 (K): HA 4.459 4.459 4.047 0.412 RESID 236 (K): C 176.376 176.376 176.567 -0.191 RESID 236 (K): CA 56.306 56.306 58.097 -1.791 RESID 236 (K): CB 33.055 33.055 32.385 0.671 RESID 236 (K): H 8.236 8.236 8.441 -0.205 RESID 237 (I): N 121.996 121.996 111.151 10.845 RESID 237 (I): HA 4.260 4.260 4.227 0.033 RESID 237 (I): C 175.363 175.363 174.397 0.966 RESID 237 (I): CA 60.337 60.337 58.242 2.095 RESID 237 (I): CB 38.979 38.979 37.727 1.252 RESID 237 (I): H 8.219 8.219 7.309 0.910 RESID 238 (A): N 128.866 128.866 124.303 4.563 RESID 238 (A): HA 4.551 4.551 4.366 0.185 RESID 238 (A): C 178.539 178.539 176.719 1.820 RESID 238 (A): CA 52.152 52.152 52.084 0.068 RESID 238 (A): CB 19.485 19.485 18.381 1.104 RESID 238 (A): H 8.666 8.666 7.136 1.530 RESID 239 (W): N 125.192 125.192 123.886 1.306 RESID 239 (W): HA 4.553 4.553 4.743 -0.190 RESID 239 (W): C 176.067 176.067 174.871 1.196 RESID 239 (W): CA 58.255 58.255 56.116 2.139 RESID 239 (W): CB 29.110 29.110 32.848 -3.738 RESID 239 (W): H 8.919 8.919 7.970 0.949 RESID 240 (G): N 110.297 110.297 109.185 1.112 RESID 240 (G): CA 44.765 44.765 44.502 0.263 RESID 240 (G): H 7.861 7.861 8.734 -0.873 RESID 241 (R): HA 5.449 5.449 4.545 0.904 RESID 242 (Y): N 115.177 115.177 118.657 -3.480 RESID 242 (Y): HA 5.856 5.856 5.663 0.193 RESID 242 (Y): C 175.079 175.079 175.480 -0.401 RESID 242 (Y): CA 56.324 56.324 57.166 -0.842 RESID 242 (Y): CB 41.276 41.276 40.541 0.735 RESID 242 (Y): H 7.157 7.157 8.599 -1.442 RESID 243 (A): N 123.753 123.753 123.334 0.419 RESID 243 (A): HA 5.180 5.180 4.994 0.186 RESID 243 (A): C 173.394 173.394 175.470 -2.076 RESID 243 (A): CA 50.169 50.169 49.951 0.218 RESID 243 (A): CB 24.353 24.353 22.665 1.688 RESID 243 (A): H 9.561 9.561 9.095 0.466 RESID 244 (Q): N 121.500 121.500 121.100 0.400 RESID 244 (Q): HA 5.176 5.176 5.386 -0.210 RESID 244 (Q): C 175.512 175.512 175.328 0.184 RESID 244 (Q): CA 53.952 53.952 53.133 0.819 RESID 244 (Q): CB 32.242 32.242 30.144 2.098 RESID 244 (Q): H 9.210 9.210 8.809 0.401 RESID 245 (I): N 127.583 127.583 126.618 0.965 RESID 245 (I): HA 4.438 4.438 4.402 0.036 RESID 245 (I): C 178.905 178.905 175.323 3.582 RESID 245 (I): CA 64.004 64.004 60.363 3.641 RESID 245 (I): CB 37.597 37.597 36.538 1.059 RESID 245 (I): H 9.191 9.191 9.195 -0.004 RESID 246 (T): N 120.784 120.784 122.330 -1.546 RESID 246 (T): HA 4.449 4.449 4.693 -0.244 RESID 246 (T): C 173.716 173.716 172.749 0.967 RESID 246 (T): CA 61.873 61.873 59.554 2.319 RESID 246 (T): CB 70.087 70.087 69.543 0.544 RESID 246 (T): H 9.423 9.423 8.873 0.550 RESID 247 (N): N 125.130 125.130 126.780 -1.650 RESID 247 (N): HA 5.081 5.081 4.715 0.366 RESID 247 (N): C 170.873 170.873 174.620 -3.747 RESID 247 (N): CA 51.058 51.058 52.927 -1.869 RESID 247 (N): CB 39.295 39.295 39.182 0.113 RESID 247 (N): H 8.137 8.137 8.626 -0.489 RESID 248 (N): N 113.422 113.422 121.145 -7.723 RESID 248 (N): HA 5.454 5.454 5.158 0.296 RESID 248 (N): C 173.800 173.800 174.067 -0.267 RESID 248 (N): CA 50.069 50.069 50.252 -0.183 RESID 248 (N): CB 39.193 39.193 38.568 0.625 RESID 248 (N): H 8.056 8.056 8.056 -0.000 RESID 249 (P): HA 4.409 4.409 4.400 0.009 RESID 249 (P): C 177.834 177.834 177.669 0.165 RESID 249 (P): CA 65.750 65.750 64.891 0.859 RESID 249 (P): CB 32.889 32.889 31.853 1.036 RESID 250 (E): N 115.320 115.320 117.370 -2.050 RESID 250 (E): HA 4.202 4.202 4.168 0.034 RESID 250 (E): C 177.711 177.711 177.046 0.665 RESID 250 (E): CA 58.733 58.733 57.977 0.756 RESID 250 (E): CB 29.012 29.012 28.554 0.458 RESID 250 (E): H 9.024 9.024 8.512 0.512 RESID 251 (N): N 115.277 115.277 117.374 -2.097 RESID 251 (N): HA 4.824 4.824 4.726 0.098 RESID 251 (N): C 176.589 176.589 176.493 0.096 RESID 251 (N): CA 54.412 54.412 54.118 0.294 RESID 251 (N): CB 40.176 40.176 40.315 -0.139 RESID 251 (N): H 7.607 7.607 7.707 -0.100 RESID 252 (D): N 117.480 117.480 118.843 -1.363 RESID 252 (D): HA 4.624 4.624 4.758 -0.134 RESID 252 (D): C 177.836 177.836 177.085 0.751 RESID 252 (D): CA 55.792 55.792 55.274 0.518 RESID 252 (D): CB 42.149 42.149 41.907 0.242 RESID 252 (D): H 8.071 8.071 8.613 -0.542 RESID 253 (G): N 108.124 108.124 107.026 1.098 RESID 253 (G): C 172.696 172.696 174.002 -1.306 RESID 253 (G): CA 46.109 46.109 45.458 0.651 RESID 253 (G): H 8.532 8.532 8.015 0.517 RESID 254 (C): N 110.686 110.686 117.171 -6.485 RESID 254 (C): HA 4.377 4.377 4.690 -0.313 RESID 254 (C): C 171.564 171.564 172.604 -1.040 RESID 254 (C): CA 54.893 54.893 57.125 -2.232 RESID 254 (C): CB 29.976 29.976 29.991 -0.015 RESID 254 (C): H 7.396 7.396 7.461 -0.065 RESID 255 (V): N 120.342 120.342 124.074 -3.732 RESID 255 (V): HA 4.073 4.073 4.145 -0.072 RESID 255 (V): C 173.260 173.260 174.661 -1.401 RESID 255 (V): CA 62.205 62.205 62.765 -0.560 RESID 255 (V): CB 33.342 33.342 31.997 1.345 RESID 255 (V): H 9.075 9.075 8.604 0.471 RESID 256 (N): N 125.659 125.659 126.579 -0.920 RESID 256 (N): HA 5.524 5.524 5.193 0.331 RESID 256 (N): C 174.084 174.084 173.557 0.527 RESID 256 (N): CA 50.789 50.789 51.729 -0.940 RESID 256 (N): CB 39.608 39.608 42.126 -2.518 RESID 256 (N): H 8.588 8.588 8.030 0.558 RESID 257 (A): N 123.453 123.453 123.356 0.097 RESID 257 (A): HA 5.336 5.336 5.091 0.245 RESID 257 (A): C 173.777 173.777 174.670 -0.893 RESID 257 (A): CA 50.698 50.698 50.505 0.193 RESID 257 (A): CB 24.179 24.179 23.010 1.169 RESID 257 (A): H 8.966 8.966 9.180 -0.214 RESID 258 (V): N 120.758 120.758 122.675 -1.917 RESID 258 (V): HA 5.036 5.036 4.829 0.207 RESID 258 (V): CA 58.376 58.376 59.347 -0.971 RESID 258 (V): CB 34.600 34.600 35.860 -1.260 RESID 258 (V): H 8.959 8.959 8.760 0.199 RESID 259 (L): N 130.103 130.103 129.631 0.472 RESID 259 (L): HA 3.949 3.949 4.633 -0.684 RESID 259 (L): C 176.255 176.255 175.566 0.689 RESID 259 (L): CA 55.787 55.787 53.546 2.241 RESID 259 (L): CB 44.138 44.138 43.906 0.232 RESID 259 (L): H 8.540 8.540 7.638 0.902 RESID 260 (L): N 125.895 125.895 126.366 -0.471 RESID 260 (L): HA 4.384 4.384 4.399 -0.015 RESID 260 (L): C 176.602 176.602 175.550 1.052 RESID 260 (L): CA 55.241 55.241 55.454 -0.213 RESID 260 (L): CB 40.474 40.474 41.354 -0.880 RESID 260 (L): H 8.361 8.361 8.328 0.033 N HA C CA CB H RESID 170 (R): 1.661 0.131 -0.092 -0.534 0.539 0.397 RESID 171 (F): 4.216 0.227 0.339 -0.708 -0.074 0.752 RESID 172 (I): 5.860 0.249 1.457 -1.663 3.112 -0.321 RESID 173 (R): 3.619 -0.292 0.106 1.096 -1.170 0.591 RESID 174 (P): ----- 0.164 -0.222 -2.179 -0.315 ----- RESID 175 (M): 9.280 -0.040 2.170 -0.321 -0.570 0.786 RESID 176 (G): -0.984 ----- 1.197 0.168 ----- 0.488 RESID 177 (L): -2.672 -0.564 1.714 1.904 -0.475 0.336 RESID 178 (R): 1.970 -0.113 -0.080 0.659 0.155 0.105 RESID 179 (Y): -3.239 0.010 0.037 0.348 -0.290 -0.414 RESID 180 (K): -4.323 -0.081 1.487 0.469 1.094 -0.034 RESID 181 (K): -7.174 0.333 -0.896 -1.153 1.016 -0.573 RESID 182 (A): -5.498 0.225 0.504 -1.014 -0.239 0.165 RESID 183 (N): 1.434 -0.024 -0.272 0.638 -1.094 1.146 RESID 184 (V): 1.570 -0.250 -1.167 0.855 0.761 0.639 RESID 185 (T): 0.174 0.391 -0.077 -0.405 1.095 0.325 RESID 186 (H): 3.228 -0.821 1.735 0.009 1.046 0.116 RESID 187 (P): ----- 0.206 -0.483 -1.150 0.109 ----- RESID 188 (T): 2.700 0.387 ----- -1.644 -0.065 0.272 RESID 189 (L): 2.378 -0.274 ----- 0.554 -0.116 0.271 RESID 190 (N): -2.812 -0.145 ----- -0.126 -0.961 0.257 RESID 191 (V): -7.637 0.143 ----- -0.882 -0.374 -0.878 RESID 192 (T): -0.542 0.263 ----- 2.106 1.376 0.612 RESID 193 (V): 1.601 -0.088 0.405 0.009 0.136 0.038 RESID 194 (Q): 0.406 0.343 0.588 0.255 0.211 0.218 RESID 195 (L): -3.474 0.293 0.041 -0.352 1.059 0.514 RESID 196 (P): ----- 0.113 -0.014 -0.303 0.986 ----- RESID 197 (I): 0.439 0.138 -0.166 1.003 1.061 -0.353 RESID 198 (L): -1.749 0.283 0.336 -0.700 1.332 0.919 RESID 199 (S): 1.788 -0.591 -0.738 1.207 -2.166 0.197 RESID 200 (V): 2.538 -0.271 0.185 1.882 0.554 -0.286 RESID 201 (K): 3.297 -0.442 1.077 2.262 -3.034 -0.278 RESID 202 (K): 1.139 -0.223 -0.492 1.417 -0.532 -0.025 RESID 203 (N): 2.323 0.249 -1.294 -0.641 1.829 0.279 RESID 204 (P): ----- -0.004 -0.007 -0.413 0.456 ----- RESID 205 (S): 1.183 0.101 -0.690 0.071 0.307 0.203 RESID 206 (N): -0.036 0.370 -0.238 ----- 0.634 -0.125 RESID 207 (P): ----- -0.082 2.171 1.733 1.884 ----- RESID 208 (L): -3.357 -0.056 1.845 1.906 0.467 0.594 RESID 209 (Y): -8.572 0.326 0.690 ----- -1.337 -0.317 RESID 210 (T): 3.651 0.428 -0.223 2.152 -0.412 0.108 RESID 211 (Q): 0.574 0.190 0.747 -1.535 0.290 -0.235 RESID 212 (L): 8.243 -0.287 1.710 0.951 -0.327 0.589 RESID 213 (G): 1.271 ----- -0.625 -0.252 ----- -0.259 RESID 214 (V): -2.654 -0.550 -1.149 0.825 -0.058 -0.068 RESID 215 (L): 1.533 0.046 -1.972 -0.811 -0.788 0.458 RESID 216 (T): -5.220 0.081 1.590 -2.079 1.153 -1.239 RESID 217 (K): 0.811 -0.153 0.234 2.737 0.248 0.503 RESID 218 (G): 4.771 ----- 0.078 0.294 ----- -0.259 RESID 219 (T): 1.293 -0.235 -0.649 1.604 0.071 0.806 RESID 220 (I): -0.227 0.411 0.141 -1.119 -1.117 0.968 RESID 221 (I): -1.887 -0.054 -0.756 0.279 -1.499 0.242 RESID 222 (E): 1.196 0.274 1.182 -0.773 -0.370 0.341 RESID 223 (V): -0.572 0.702 0.659 -0.887 -0.765 0.208 RESID 224 (N): -3.619 -0.448 -0.290 0.199 -0.893 -0.595 RESID 225 (V): -1.462 -0.306 2.079 0.282 1.916 -0.736 RESID 226 (S): -4.294 -0.410 ----- ----- -1.488 0.303 RESID 227 (D): ----- -0.109 -0.419 -0.439 -1.422 -0.210 RESID 228 (L): 4.818 0.081 1.008 -0.735 0.404 -0.461 RESID 229 (G): 2.802 ----- -0.161 0.619 ----- 0.218 RESID 230 (I): 4.595 -0.473 1.444 2.205 -2.018 0.346 RESID 231 (V): 2.299 -0.414 1.462 1.030 0.426 0.007 RESID 232 (T): -5.224 -0.007 1.454 0.442 1.277 -0.397 RESID 233 (A): 1.281 -0.124 2.135 1.704 -1.791 0.821 RESID 234 (S): -7.819 0.083 -0.236 -0.084 1.461 -0.349 RESID 235 (G): -1.521 ----- -1.574 -0.230 ----- -0.201 RESID 236 (K): 1.481 0.412 -0.191 -1.791 0.671 -0.205 RESID 237 (I): 10.845 0.033 0.966 2.095 1.252 0.910 RESID 238 (A): 4.563 0.185 1.820 0.068 1.104 1.530 RESID 239 (W): 1.306 -0.190 1.196 2.139 -3.738 0.949 RESID 240 (G): 1.112 ----- ----- 0.263 ----- -0.873 RESID 241 (R): ----- 0.904 ----- ----- ----- ----- RESID 242 (Y): -3.480 0.193 -0.401 -0.842 0.735 -1.442 RESID 243 (A): 0.419 0.186 -2.076 0.218 1.688 0.466 RESID 244 (Q): 0.400 -0.210 0.184 0.819 2.098 0.401 RESID 245 (I): 0.965 0.036 3.582 3.641 1.059 -0.004 RESID 246 (T): -1.546 -0.244 0.967 2.319 0.544 0.550 RESID 247 (N): -1.650 0.366 -3.747 -1.869 0.113 -0.489 RESID 248 (N): -7.723 0.296 -0.267 -0.183 0.625 -0.000 RESID 249 (P): ----- 0.009 0.165 0.859 1.036 ----- RESID 250 (E): -2.050 0.034 0.665 0.756 0.458 0.512 RESID 251 (N): -2.097 0.098 0.096 0.294 -0.139 -0.100 RESID 252 (D): -1.363 -0.134 0.751 0.518 0.242 -0.542 RESID 253 (G): 1.098 ----- -1.306 0.651 ----- 0.517 RESID 254 (C): -6.485 -0.313 -1.040 -2.232 -0.015 -0.065 RESID 255 (V): -3.732 -0.072 -1.401 -0.560 1.345 0.471 RESID 256 (N): -0.920 0.331 0.527 -0.940 -2.518 0.558 RESID 257 (A): 0.097 0.245 -0.893 0.193 1.169 -0.214 RESID 258 (V): -1.917 0.207 ----- -0.971 -1.260 0.199 RESID 259 (L): 0.472 -0.684 0.689 2.241 0.232 0.902 RESID 260 (L): -0.471 -0.015 1.052 -0.213 -0.880 0.033 DATA CS_STAT_INFO N RMS: 3.669 ppm Count: 84 Average Difference: 0.066 +/- 3.691 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 99 Average Difference: -0.026 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.171 ppm Count: 83 Average Difference: -0.234 +/- 1.154 ppm DATA CS_STAT_INFO CA RMS: 1.242 ppm Count: 88 Average Difference: -0.236 +/- 1.226 ppm DATA CS_STAT_INFO CB RMS: 1.191 ppm Count: 84 Average Difference: -0.118 +/- 1.193 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 85 Average Difference: -0.129 +/- 0.533 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 169 (E): N 123.017 123.017 119.036 3.981 RESID 169 (E): HA 4.218 4.218 4.223 -0.005 RESID 169 (E): C 175.857 175.857 175.630 0.227 RESID 169 (E): CA 56.438 56.438 57.118 -0.680 RESID 169 (E): CB 30.555 30.555 29.778 0.777 RESID 169 (E): H 8.234 8.234 8.219 0.015 RESID 170 (R): N 121.590 121.590 119.594 1.996 RESID 170 (R): HA 4.221 4.221 4.328 -0.107 RESID 170 (R): C 175.632 175.632 174.838 0.794 RESID 170 (R): CA 56.653 56.653 55.527 1.126 RESID 170 (R): CB 30.939 30.939 28.397 2.542 RESID 170 (R): H 8.360 8.360 7.852 0.508 RESID 171 (F): N 121.537 121.537 122.552 -1.015 RESID 171 (F): HA 4.692 4.692 4.829 -0.137 RESID 171 (F): C 175.340 175.340 175.994 -0.654 RESID 171 (F): CA 57.515 57.515 56.580 0.935 RESID 171 (F): CB 39.733 39.733 40.959 -1.226 RESID 171 (F): H 8.364 8.364 7.921 0.443 RESID 172 (I): N 123.567 123.567 127.250 -3.683 RESID 172 (I): HA 4.175 4.175 4.330 -0.155 RESID 172 (I): C 175.368 175.368 173.930 1.438 RESID 172 (I): CA 60.437 60.437 61.414 -0.977 RESID 172 (I): CB 39.111 39.111 38.027 1.084 RESID 172 (I): H 8.357 8.357 8.791 -0.434 RESID 173 (R): N 126.630 126.630 127.134 -0.504 RESID 173 (R): HA 4.540 4.540 4.909 -0.369 RESID 173 (R): C 174.024 174.024 174.157 -0.133 RESID 173 (R): CA 54.026 54.026 53.726 0.300 RESID 173 (R): CB 30.177 30.177 30.745 -0.568 RESID 173 (R): H 8.497 8.497 7.898 0.599 RESID 174 (P): HA 4.432 4.432 4.601 -0.169 RESID 174 (P): C 177.033 177.033 177.520 -0.487 RESID 174 (P): CA 62.986 62.986 62.564 0.422 RESID 174 (P): CB 32.146 32.146 32.929 -0.783 RESID 175 (M): N 121.354 121.354 121.008 0.346 RESID 175 (M): HA 4.433 4.433 4.432 0.001 RESID 175 (M): C 176.909 176.909 176.262 0.647 RESID 175 (M): CA 55.790 55.790 54.998 0.792 RESID 175 (M): CB 32.922 32.922 31.145 1.776 RESID 175 (M): H 8.624 8.624 8.284 0.340 RESID 176 (G): N 109.774 109.774 107.327 2.447 RESID 176 (G): C 173.994 173.994 173.790 0.204 RESID 176 (G): CA 45.245 45.245 45.270 -0.025 RESID 176 (G): H 8.521 8.521 7.923 0.598 RESID 177 (L): N 120.972 120.972 117.029 3.943 RESID 177 (L): HA 4.299 4.299 3.964 0.335 RESID 177 (L): C 178.027 178.027 176.769 1.258 RESID 177 (L): CA 55.010 55.010 56.227 -1.217 RESID 177 (L): CB 42.716 42.716 41.086 1.630 RESID 177 (L): H 8.188 8.188 7.457 0.731 RESID 178 (R): N 121.829 121.829 120.736 1.093 RESID 178 (R): HA 3.932 3.932 4.215 -0.283 RESID 178 (R): C 175.675 175.675 176.446 -0.771 RESID 178 (R): CA 57.426 57.426 57.499 -0.074 RESID 178 (R): CB 30.615 30.615 30.498 0.117 RESID 178 (R): H 8.676 8.676 8.429 0.247 RESID 179 (Y): N 115.195 115.195 116.066 -0.871 RESID 179 (Y): HA 4.660 4.660 4.501 0.159 RESID 179 (Y): C 174.647 174.647 174.827 -0.180 RESID 179 (Y): CA 56.794 56.794 57.209 -0.415 RESID 179 (Y): CB 40.680 40.680 40.425 0.256 RESID 179 (Y): H 7.149 7.149 7.663 -0.514 RESID 180 (K): N 118.411 118.411 122.587 -4.176 RESID 180 (K): HA 4.467 4.467 4.110 0.357 RESID 180 (K): C 177.159 177.159 175.215 1.944 RESID 180 (K): CA 56.282 56.282 56.283 -0.001 RESID 180 (K): CB 33.887 33.887 30.503 3.384 RESID 180 (K): H 8.749 8.749 7.496 1.253 RESID 181 (K): N 117.926 117.926 118.835 -0.909 RESID 181 (K): HA 5.144 5.144 4.723 0.421 RESID 181 (K): C 173.760 173.760 173.785 -0.025 RESID 181 (K): CA 54.499 54.499 55.967 -1.468 RESID 181 (K): CB 37.030 37.030 36.319 0.710 RESID 181 (K): H 7.934 7.934 8.019 -0.085 RESID 182 (A): N 121.012 121.012 125.483 -4.471 RESID 182 (A): HA 4.880 4.880 4.819 0.061 RESID 182 (A): C 175.287 175.287 175.052 0.235 RESID 182 (A): CA 49.657 49.657 50.432 -0.775 RESID 182 (A): CB 22.712 22.712 22.989 -0.277 RESID 182 (A): H 9.108 9.108 9.056 0.052 RESID 183 (N): N 120.384 120.384 119.362 1.022 RESID 183 (N): HA 4.865 4.865 4.977 -0.112 RESID 183 (N): C 174.306 174.306 174.683 -0.377 RESID 183 (N): CA 52.808 52.808 53.176 -0.368 RESID 183 (N): CB 37.769 37.769 38.917 -1.148 RESID 183 (N): H 9.303 9.303 8.246 1.057 RESID 184 (V): N 130.615 130.615 127.402 3.213 RESID 184 (V): HA 4.780 4.780 4.849 -0.069 RESID 184 (V): C 174.479 174.479 175.867 -1.388 RESID 184 (V): CA 61.981 61.981 61.824 0.157 RESID 184 (V): CB 32.983 32.983 31.889 1.094 RESID 184 (V): H 9.681 9.681 9.004 0.677 RESID 185 (T): N 125.106 125.106 124.821 0.285 RESID 185 (T): HA 5.321 5.321 5.136 0.185 RESID 185 (T): C 173.324 173.324 173.584 -0.260 RESID 185 (T): CA 61.313 61.313 61.315 -0.002 RESID 185 (T): CB 71.082 71.082 69.867 1.215 RESID 185 (T): H 9.208 9.208 9.161 0.047 RESID 186 (H): N 130.325 130.325 126.816 3.509 RESID 186 (H): HA 4.313 4.313 4.993 -0.680 RESID 186 (H): C 175.745 175.745 174.422 1.323 RESID 186 (H): CA 54.197 54.197 53.928 0.269 RESID 186 (H): CB 31.902 31.902 31.502 0.400 RESID 186 (H): H 9.248 9.248 8.646 0.602 RESID 187 (P): HA 4.487 4.487 4.542 -0.055 RESID 187 (P): C 177.240 177.240 177.906 -0.666 RESID 187 (P): CA 64.271 64.271 64.577 -0.306 RESID 187 (P): CB 31.891 31.891 32.036 -0.145 RESID 188 (T): N 114.479 114.479 113.139 1.340 RESID 188 (T): HA 4.510 4.510 4.182 0.328 RESID 188 (T): CA 63.550 63.550 65.564 -2.014 RESID 188 (T): CB 68.812 68.812 68.789 0.023 RESID 188 (T): H 8.812 8.812 8.397 0.415 RESID 189 (L): N 121.471 121.471 118.555 2.916 RESID 189 (L): HA 4.176 4.176 4.448 -0.272 RESID 189 (L): CA 55.220 55.220 54.970 0.250 RESID 189 (L): CB 42.949 42.949 43.161 -0.212 RESID 189 (L): H 8.000 8.000 7.560 0.440 RESID 190 (N): N 114.729 114.729 115.240 -0.511 RESID 190 (N): HA 4.322 4.322 4.435 -0.113 RESID 190 (N): CA 54.349 54.349 54.647 -0.298 RESID 190 (N): CB 36.868 36.868 37.136 -0.268 RESID 190 (N): H 8.439 8.439 8.361 0.078 RESID 191 (V): N 112.177 112.177 118.731 -6.554 RESID 191 (V): HA 4.657 4.657 4.449 0.208 RESID 191 (V): CA 59.835 59.835 59.671 0.164 RESID 191 (V): CB 35.804 35.804 35.544 0.260 RESID 191 (V): H 6.876 6.876 7.442 -0.566 RESID 192 (T): N 121.905 121.905 123.066 -1.161 RESID 192 (T): HA 5.592 5.592 5.011 0.581 RESID 192 (T): CA 61.990 61.990 61.724 0.266 RESID 192 (T): CB 70.701 70.701 69.519 1.182 RESID 192 (T): H 8.846 8.846 8.377 0.469 RESID 193 (V): N 123.840 123.840 122.623 1.217 RESID 193 (V): HA 4.589 4.589 4.617 -0.028 RESID 193 (V): C 174.017 174.017 174.122 -0.105 RESID 193 (V): CA 59.411 59.411 59.632 -0.221 RESID 193 (V): CB 35.872 35.872 34.855 1.017 RESID 193 (V): H 9.208 9.208 9.154 0.054 RESID 194 (Q): N 124.177 124.177 125.860 -1.683 RESID 194 (Q): HA 5.346 5.346 4.966 0.380 RESID 194 (Q): C 175.635 175.635 175.011 0.624 RESID 194 (Q): CA 55.482 55.482 55.556 -0.075 RESID 194 (Q): CB 29.928 29.928 29.564 0.363 RESID 194 (Q): H 8.734 8.734 8.557 0.177 RESID 195 (L): N 125.422 125.422 127.418 -1.996 RESID 195 (L): HA 5.256 5.256 4.965 0.291 RESID 195 (L): C 174.002 174.002 174.085 -0.083 RESID 195 (L): CA 51.352 51.352 50.796 0.556 RESID 195 (L): CB 45.187 45.187 43.484 1.702 RESID 195 (L): H 9.093 9.093 8.763 0.330 RESID 196 (P): HA 4.778 4.778 4.698 0.080 RESID 196 (P): C 176.333 176.333 176.336 -0.003 RESID 196 (P): CA 62.654 62.654 63.090 -0.436 RESID 196 (P): CB 33.095 33.095 32.018 1.077 RESID 197 (I): N 122.038 122.038 122.286 -0.248 RESID 197 (I): HA 4.103 4.103 4.228 -0.125 RESID 197 (I): C 176.160 176.160 176.491 -0.331 RESID 197 (I): CA 62.084 62.084 61.031 1.053 RESID 197 (I): CB 39.113 39.113 38.438 0.675 RESID 197 (I): H 8.048 8.048 8.451 -0.403 RESID 198 (L): N 127.609 127.609 129.159 -1.550 RESID 198 (L): HA 4.469 4.469 4.140 0.329 RESID 198 (L): C 177.255 177.255 176.806 0.449 RESID 198 (L): CA 56.144 56.144 56.427 -0.283 RESID 198 (L): CB 43.788 43.788 42.036 1.752 RESID 198 (L): H 9.379 9.379 8.934 0.445 RESID 199 (S): N 110.208 110.208 110.647 -0.439 RESID 199 (S): HA 4.608 4.608 4.663 -0.055 RESID 199 (S): C 172.068 172.068 172.397 -0.329 RESID 199 (S): CA 58.459 58.459 57.755 0.703 RESID 199 (S): CB 64.522 64.522 66.519 -1.997 RESID 199 (S): H 7.790 7.790 7.517 0.273 RESID 200 (V): N 119.417 119.417 118.584 0.833 RESID 200 (V): HA 4.461 4.461 4.597 -0.136 RESID 200 (V): C 175.181 175.181 174.513 0.668 RESID 200 (V): CA 61.961 61.961 60.818 1.143 RESID 200 (V): CB 34.174 34.174 35.020 -0.846 RESID 200 (V): H 8.801 8.801 8.431 0.370 RESID 201 (K): N 128.363 128.363 123.055 5.308 RESID 201 (K): HA 4.285 4.285 4.736 -0.451 RESID 201 (K): C 176.327 176.327 175.432 0.895 RESID 201 (K): CA 56.231 56.231 54.322 1.909 RESID 201 (K): CB 33.008 33.008 34.427 -1.419 RESID 201 (K): H 8.792 8.792 8.519 0.273 RESID 202 (K): N 124.034 124.034 123.926 0.108 RESID 202 (K): HA 4.277 4.277 4.224 0.053 RESID 202 (K): C 175.309 175.309 175.989 -0.680 RESID 202 (K): CA 56.737 56.737 56.489 0.248 RESID 202 (K): CB 34.051 34.051 33.213 0.838 RESID 202 (K): H 8.459 8.459 8.331 0.128 RESID 203 (N): N 124.113 124.113 123.492 0.621 RESID 203 (N): HA 5.122 5.122 5.011 0.111 RESID 203 (N): C 174.325 174.325 174.579 -0.254 RESID 203 (N): CA 50.724 50.724 50.704 0.020 RESID 203 (N): CB 39.436 39.436 38.204 1.232 RESID 203 (N): H 8.807 8.807 8.828 -0.021 RESID 204 (P): HA 4.338 4.338 4.448 -0.110 RESID 204 (P): C 177.070 177.070 177.062 0.008 RESID 204 (P): CA 64.056 64.056 64.095 -0.039 RESID 204 (P): CB 32.210 32.210 32.225 -0.015 RESID 205 (S): N 113.405 113.405 114.554 -1.149 RESID 205 (S): HA 4.409 4.409 4.356 0.053 RESID 205 (S): C 173.886 173.886 174.787 -0.901 RESID 205 (S): CA 59.106 59.106 59.663 -0.557 RESID 205 (S): CB 63.490 63.490 63.083 0.407 RESID 205 (S): H 8.208 8.208 8.237 -0.029 RESID 206 (N): N 119.676 119.676 121.605 -1.929 RESID 206 (N): HA 4.991 4.991 4.932 0.059 RESID 206 (N): C 173.507 173.507 173.579 -0.072 RESID 206 (N): CB 39.013 39.013 38.477 0.536 RESID 206 (N): H 7.858 7.858 7.832 0.026 RESID 207 (P): HA 4.468 4.468 4.474 -0.006 RESID 207 (P): C 177.593 177.593 175.930 1.663 RESID 207 (P): CA 64.074 64.074 62.854 1.220 RESID 207 (P): CB 32.192 32.192 30.814 1.378 RESID 208 (L): N 119.718 119.718 123.195 -3.477 RESID 208 (L): HA 4.249 4.249 4.283 -0.034 RESID 208 (L): C 177.857 177.857 177.883 -0.026 RESID 208 (L): CA 56.117 56.117 54.907 1.210 RESID 208 (L): CB 41.737 41.737 42.514 -0.777 RESID 208 (L): H 8.262 8.262 7.662 0.600 RESID 209 (Y): N 118.906 118.906 123.452 -4.546 RESID 209 (Y): HA 4.579 4.579 4.299 0.280 RESID 209 (Y): C 176.746 176.746 176.028 0.718 RESID 209 (Y): CB 37.843 37.843 38.995 -1.152 RESID 209 (Y): H 7.898 7.898 8.484 -0.586 RESID 210 (T): N 115.113 115.113 112.749 2.364 RESID 210 (T): HA 4.513 4.513 4.432 0.081 RESID 210 (T): C 175.002 175.002 174.978 0.024 RESID 210 (T): CA 63.531 63.531 60.939 2.592 RESID 210 (T): CB 69.387 69.387 70.397 -1.010 RESID 210 (T): H 7.913 7.913 7.701 0.212 RESID 211 (Q): N 121.898 121.898 126.892 -4.994 RESID 211 (Q): HA 4.259 4.259 4.083 0.176 RESID 211 (Q): C 176.295 176.295 176.513 -0.218 RESID 211 (Q): CA 56.469 56.469 58.536 -2.067 RESID 211 (Q): CB 29.197 29.197 28.785 0.412 RESID 211 (Q): H 8.260 8.260 8.884 -0.624 RESID 212 (L): N 120.746 120.746 117.023 3.723 RESID 212 (L): HA 4.304 4.304 4.445 -0.141 RESID 212 (L): C 177.850 177.850 177.027 0.823 RESID 212 (L): CA 55.182 55.182 53.690 1.492 RESID 212 (L): CB 42.721 42.721 41.020 1.701 RESID 212 (L): H 8.188 8.188 7.860 0.328 RESID 213 (G): N 109.048 109.048 108.690 0.358 RESID 213 (G): C 173.603 173.603 174.518 -0.915 RESID 213 (G): CA 45.704 45.704 44.424 1.280 RESID 213 (G): H 8.403 8.403 7.710 0.693 RESID 214 (V): N 118.773 118.773 118.357 0.416 RESID 214 (V): HA 4.072 4.072 3.941 0.131 RESID 214 (V): C 175.476 175.476 175.557 -0.081 RESID 214 (V): CA 62.328 62.328 62.520 -0.192 RESID 214 (V): CB 32.775 32.775 32.737 0.038 RESID 214 (V): H 7.664 7.664 8.169 -0.505 RESID 215 (L): N 125.164 125.164 122.129 3.035 RESID 215 (L): HA 4.501 4.501 4.490 0.011 RESID 215 (L): C 175.367 175.367 176.588 -1.221 RESID 215 (L): CA 54.124 54.124 55.485 -1.361 RESID 215 (L): CB 41.988 41.988 42.572 -0.584 RESID 215 (L): H 8.596 8.596 8.385 0.211 RESID 216 (T): N 111.230 111.230 117.628 -6.398 RESID 216 (T): HA 4.747 4.747 4.662 0.085 RESID 216 (T): C 174.661 174.661 174.078 0.583 RESID 216 (T): CA 59.046 59.046 59.821 -0.775 RESID 216 (T): CB 72.100 72.100 71.157 0.943 RESID 216 (T): H 7.301 7.301 8.354 -1.053 RESID 217 (K): N 125.488 125.488 121.811 3.677 RESID 217 (K): HA 3.919 3.919 4.220 -0.301 RESID 217 (K): C 177.698 177.698 177.646 0.052 RESID 217 (K): CA 59.931 59.931 56.543 3.388 RESID 217 (K): CB 32.341 32.341 32.393 -0.052 RESID 217 (K): H 9.199 9.199 8.505 0.694 RESID 218 (G): N 115.540 115.540 110.165 5.375 RESID 218 (G): C 174.609 174.609 174.290 0.319 RESID 218 (G): CA 44.893 44.893 44.812 0.081 RESID 218 (G): H 8.911 8.911 9.190 -0.279 RESID 219 (T): N 119.730 119.730 117.895 1.835 RESID 219 (T): HA 4.214 4.214 4.432 -0.218 RESID 219 (T): C 172.870 172.870 173.752 -0.882 RESID 219 (T): CA 65.228 65.228 63.748 1.480 RESID 219 (T): CB 69.773 69.773 69.540 0.233 RESID 219 (T): H 8.284 8.284 7.396 0.888 RESID 220 (I): N 127.765 127.765 127.629 0.136 RESID 220 (I): HA 5.078 5.078 4.748 0.330 RESID 220 (I): C 175.269 175.269 175.409 -0.140 RESID 220 (I): CA 59.781 59.781 59.788 -0.007 RESID 220 (I): CB 37.135 37.135 37.099 0.036 RESID 220 (I): H 9.105 9.105 8.018 1.087 RESID 221 (I): N 119.664 119.664 121.385 -1.721 RESID 221 (I): HA 5.130 5.130 5.104 0.026 RESID 221 (I): C 173.366 173.366 173.931 -0.565 RESID 221 (I): CA 58.756 58.756 58.602 0.154 RESID 221 (I): CB 41.040 41.040 42.751 -1.711 RESID 221 (I): H 9.396 9.396 9.238 0.158 RESID 222 (E): N 124.036 124.036 122.019 2.017 RESID 222 (E): HA 5.224 5.224 4.703 0.521 RESID 222 (E): C 176.422 176.422 175.264 1.158 RESID 222 (E): CA 53.934 53.934 54.405 -0.471 RESID 222 (E): CB 31.947 31.947 32.203 -0.256 RESID 222 (E): H 8.925 8.925 8.844 0.081 RESID 223 (V): N 120.364 120.364 120.883 -0.519 RESID 223 (V): HA 5.241 5.241 4.951 0.290 RESID 223 (V): C 174.299 174.299 173.764 0.535 RESID 223 (V): CA 58.105 58.105 58.556 -0.451 RESID 223 (V): CB 34.749 34.749 35.346 -0.597 RESID 223 (V): H 9.263 9.263 9.111 0.152 RESID 224 (N): N 117.075 117.075 121.530 -4.455 RESID 224 (N): HA 4.823 4.823 4.840 -0.017 RESID 224 (N): C 175.775 175.775 175.897 -0.122 RESID 224 (N): CA 51.676 51.676 52.180 -0.504 RESID 224 (N): CB 38.253 38.253 38.714 -0.461 RESID 224 (N): H 8.145 8.145 8.021 0.124 RESID 225 (V): N 118.114 118.114 120.535 -2.421 RESID 225 (V): HA 4.208 4.208 4.488 -0.280 RESID 225 (V): C 176.503 176.503 175.490 1.013 RESID 225 (V): CA 61.270 61.270 61.556 -0.286 RESID 225 (V): CB 31.535 31.535 30.334 1.201 RESID 225 (V): H 8.061 8.061 8.647 -0.586 RESID 226 (S): N 117.767 117.767 118.556 -0.789 RESID 226 (S): HA 4.106 4.106 4.484 -0.378 RESID 226 (S): CB 63.326 63.326 63.072 0.254 RESID 226 (S): H 8.288 8.288 9.042 -0.754 RESID 227 (D): HA 4.592 4.592 4.429 0.163 RESID 227 (D): C 176.461 176.461 177.188 -0.727 RESID 227 (D): CA 54.798 54.798 57.015 -2.217 RESID 227 (D): CB 40.675 40.675 40.552 0.123 RESID 227 (D): H 8.328 8.328 8.072 0.256 RESID 228 (L): N 120.955 120.955 113.003 7.952 RESID 228 (L): HA 4.067 4.067 4.838 -0.771 RESID 228 (L): C 178.213 178.213 177.331 0.882 RESID 228 (L): CA 55.586 55.586 54.673 0.913 RESID 228 (L): CB 41.627 41.627 42.041 -0.414 RESID 228 (L): H 7.899 7.899 7.651 0.248 RESID 229 (G): N 107.780 107.780 107.565 0.215 RESID 229 (G): C 173.938 173.938 174.851 -0.913 RESID 229 (G): CA 45.781 45.781 45.272 0.509 RESID 229 (G): H 8.260 8.260 7.648 0.612 RESID 230 (I): N 119.892 119.892 122.294 -2.402 RESID 230 (I): HA 4.195 4.195 3.933 0.262 RESID 230 (I): C 176.126 176.126 176.450 -0.324 RESID 230 (I): CA 61.273 61.273 64.342 -3.069 RESID 230 (I): CB 39.055 39.055 38.775 0.280 RESID 230 (I): H 8.002 8.002 7.611 0.391 RESID 231 (V): N 124.417 124.417 114.362 10.055 RESID 231 (V): HA 4.128 4.128 4.304 -0.176 RESID 231 (V): C 176.584 176.584 176.775 -0.191 RESID 231 (V): CA 63.079 63.079 62.283 0.796 RESID 231 (V): CB 32.462 32.462 32.091 0.371 RESID 231 (V): H 8.356 8.356 8.064 0.292 RESID 232 (T): N 117.583 117.583 117.839 -0.256 RESID 232 (T): HA 4.448 4.448 4.126 0.322 RESID 232 (T): C 175.049 175.049 175.059 -0.010 RESID 232 (T): CA 61.668 61.668 65.002 -3.334 RESID 232 (T): CB 70.458 70.458 69.071 1.387 RESID 232 (T): H 8.227 8.227 8.297 -0.070 RESID 233 (A): N 124.447 124.447 122.833 1.614 RESID 233 (A): HA 4.307 4.307 4.533 -0.226 RESID 233 (A): C 178.159 178.159 175.974 2.185 RESID 233 (A): CA 53.632 53.632 51.147 2.485 RESID 233 (A): CB 18.917 18.917 18.392 0.525 RESID 233 (A): H 8.526 8.526 7.814 0.712 RESID 234 (S): N 112.507 112.507 114.826 -2.319 RESID 234 (S): HA 4.428 4.428 4.087 0.341 RESID 234 (S): C 175.019 175.019 174.796 0.223 RESID 234 (S): CA 58.865 58.865 59.718 -0.853 RESID 234 (S): CB 63.512 63.512 62.521 0.991 RESID 234 (S): H 8.218 8.218 8.695 -0.477 RESID 235 (G): N 110.835 110.835 106.689 4.146 RESID 235 (G): C 173.963 173.963 175.838 -1.875 RESID 235 (G): CA 45.331 45.331 45.713 -0.382 RESID 235 (G): H 8.220 8.220 8.557 -0.337 RESID 236 (K): N 120.718 120.718 119.989 0.729 RESID 236 (K): HA 4.459 4.459 4.181 0.278 RESID 236 (K): C 176.376 176.376 177.283 -0.907 RESID 236 (K): CA 56.306 56.306 58.654 -2.348 RESID 236 (K): CB 33.055 33.055 32.347 0.708 RESID 236 (K): H 8.236 8.236 7.956 0.280 RESID 237 (I): N 121.996 121.996 112.336 9.660 RESID 237 (I): HA 4.260 4.260 4.312 -0.052 RESID 237 (I): C 175.363 175.363 175.587 -0.224 RESID 237 (I): CA 60.337 60.337 60.212 0.125 RESID 237 (I): CB 38.979 38.979 37.661 1.318 RESID 237 (I): H 8.219 8.219 7.595 0.624 RESID 238 (A): N 128.866 128.866 124.485 4.381 RESID 238 (A): HA 4.551 4.551 4.563 -0.012 RESID 238 (A): C 178.539 178.539 176.674 1.865 RESID 238 (A): CA 52.152 52.152 52.249 -0.097 RESID 238 (A): CB 19.485 19.485 18.831 0.654 RESID 238 (A): H 8.666 8.666 7.391 1.275 RESID 239 (W): N 125.192 125.192 123.927 1.265 RESID 239 (W): HA 4.553 4.553 4.602 -0.049 RESID 239 (W): C 176.067 176.067 173.774 2.293 RESID 239 (W): CA 58.255 58.255 56.981 1.274 RESID 239 (W): CB 29.110 29.110 31.964 -2.854 RESID 239 (W): H 8.919 8.919 7.826 1.093 RESID 240 (G): N 110.297 110.297 108.036 2.261 RESID 240 (G): CA 44.765 44.765 44.658 0.107 RESID 240 (G): H 7.861 7.861 7.913 -0.052 RESID 241 (R): HA 5.449 5.449 4.968 0.481 RESID 242 (Y): N 115.177 115.177 119.839 -4.662 RESID 242 (Y): HA 5.856 5.856 5.460 0.396 RESID 242 (Y): C 175.079 175.079 175.277 -0.198 RESID 242 (Y): CA 56.324 56.324 57.483 -1.159 RESID 242 (Y): CB 41.276 41.276 40.529 0.748 RESID 242 (Y): H 7.157 7.157 8.922 -1.765 RESID 243 (A): N 123.753 123.753 124.612 -0.859 RESID 243 (A): HA 5.180 5.180 5.027 0.153 RESID 243 (A): C 173.394 173.394 174.986 -1.592 RESID 243 (A): CA 50.169 50.169 49.820 0.349 RESID 243 (A): CB 24.353 24.353 22.871 1.482 RESID 243 (A): H 9.561 9.561 9.194 0.367 RESID 244 (Q): N 121.500 121.500 121.851 -0.351 RESID 244 (Q): HA 5.176 5.176 5.333 -0.157 RESID 244 (Q): C 175.512 175.512 175.728 -0.216 RESID 244 (Q): CA 53.952 53.952 53.478 0.474 RESID 244 (Q): CB 32.242 32.242 31.268 0.974 RESID 244 (Q): H 9.210 9.210 8.931 0.279 RESID 245 (I): N 127.583 127.583 129.552 -1.969 RESID 245 (I): HA 4.438 4.438 4.310 0.128 RESID 245 (I): C 178.905 178.905 175.032 3.873 RESID 245 (I): CA 64.004 64.004 62.046 1.958 RESID 245 (I): CB 37.597 37.597 38.481 -0.884 RESID 245 (I): H 9.191 9.191 9.292 -0.101 RESID 246 (T): N 120.784 120.784 123.015 -2.231 RESID 246 (T): HA 4.449 4.449 4.676 -0.227 RESID 246 (T): C 173.716 173.716 172.776 0.940 RESID 246 (T): CA 61.873 61.873 59.823 2.050 RESID 246 (T): CB 70.087 70.087 69.242 0.845 RESID 246 (T): H 9.423 9.423 9.157 0.266 RESID 247 (N): N 125.130 125.130 126.802 -1.672 RESID 247 (N): HA 5.081 5.081 4.703 0.378 RESID 247 (N): C 170.873 170.873 174.003 -3.130 RESID 247 (N): CA 51.058 51.058 52.535 -1.477 RESID 247 (N): CB 39.295 39.295 38.539 0.756 RESID 247 (N): H 8.137 8.137 8.679 -0.542 RESID 248 (N): N 113.422 113.422 121.673 -8.251 RESID 248 (N): HA 5.454 5.454 5.301 0.153 RESID 248 (N): C 173.800 173.800 173.887 -0.087 RESID 248 (N): CA 50.069 50.069 50.613 -0.544 RESID 248 (N): CB 39.193 39.193 39.584 -0.391 RESID 248 (N): H 8.056 8.056 8.118 -0.062 RESID 249 (P): HA 4.409 4.409 4.414 -0.005 RESID 249 (P): C 177.834 177.834 178.055 -0.221 RESID 249 (P): CA 65.750 65.750 64.846 0.904 RESID 249 (P): CB 32.889 32.889 31.965 0.924 RESID 250 (E): N 115.320 115.320 117.974 -2.654 RESID 250 (E): HA 4.202 4.202 4.165 0.037 RESID 250 (E): C 177.711 177.711 177.148 0.563 RESID 250 (E): CA 58.733 58.733 58.463 0.270 RESID 250 (E): CB 29.012 29.012 29.000 0.012 RESID 250 (E): H 9.024 9.024 8.532 0.492 RESID 251 (N): N 115.277 115.277 117.313 -2.036 RESID 251 (N): HA 4.824 4.824 4.677 0.147 RESID 251 (N): C 176.589 176.589 176.394 0.195 RESID 251 (N): CA 54.412 54.412 54.192 0.220 RESID 251 (N): CB 40.176 40.176 39.098 1.078 RESID 251 (N): H 7.607 7.607 7.623 -0.016 RESID 252 (D): N 117.480 117.480 117.697 -0.217 RESID 252 (D): HA 4.624 4.624 4.675 -0.051 RESID 252 (D): C 177.836 177.836 177.311 0.525 RESID 252 (D): CA 55.792 55.792 54.668 1.124 RESID 252 (D): CB 42.149 42.149 42.365 -0.216 RESID 252 (D): H 8.071 8.071 8.212 -0.141 RESID 253 (G): N 108.124 108.124 107.458 0.666 RESID 253 (G): C 172.696 172.696 174.006 -1.310 RESID 253 (G): CA 46.109 46.109 45.065 1.044 RESID 253 (G): H 8.532 8.532 8.307 0.225 RESID 254 (C): N 110.686 110.686 118.177 -7.491 RESID 254 (C): HA 4.377 4.377 4.817 -0.440 RESID 254 (C): C 171.564 171.564 173.509 -1.945 RESID 254 (C): CA 54.893 54.893 57.055 -2.162 RESID 254 (C): CB 29.976 29.976 31.696 -1.720 RESID 254 (C): H 7.396 7.396 7.555 -0.159 RESID 255 (V): N 120.342 120.342 121.338 -0.996 RESID 255 (V): HA 4.073 4.073 4.039 0.034 RESID 255 (V): C 173.260 173.260 174.413 -1.153 RESID 255 (V): CA 62.205 62.205 62.843 -0.638 RESID 255 (V): CB 33.342 33.342 31.701 1.641 RESID 255 (V): H 9.075 9.075 8.630 0.445 RESID 256 (N): N 125.659 125.659 126.626 -0.967 RESID 256 (N): HA 5.524 5.524 5.300 0.224 RESID 256 (N): C 174.084 174.084 173.272 0.812 RESID 256 (N): CA 50.789 50.789 52.020 -1.231 RESID 256 (N): CB 39.608 39.608 42.710 -3.102 RESID 256 (N): H 8.588 8.588 8.009 0.579 RESID 257 (A): N 123.453 123.453 123.893 -0.440 RESID 257 (A): HA 5.336 5.336 5.326 0.010 RESID 257 (A): C 173.777 173.777 174.941 -1.164 RESID 257 (A): CA 50.698 50.698 50.083 0.615 RESID 257 (A): CB 24.179 24.179 22.785 1.394 RESID 257 (A): H 8.966 8.966 9.165 -0.199 RESID 258 (V): N 120.758 120.758 122.758 -2.000 RESID 258 (V): HA 5.036 5.036 4.884 0.152 RESID 258 (V): CA 58.376 58.376 58.973 -0.597 RESID 258 (V): CB 34.600 34.600 36.247 -1.647 RESID 258 (V): H 8.959 8.959 8.855 0.104 RESID 259 (L): N 130.103 130.103 130.124 -0.021 RESID 259 (L): HA 3.949 3.949 4.404 -0.455 RESID 259 (L): C 176.255 176.255 176.055 0.200 RESID 259 (L): CA 55.787 55.787 54.194 1.593 RESID 259 (L): CB 44.138 44.138 42.456 1.682 RESID 259 (L): H 8.540 8.540 7.879 0.661 RESID 260 (L): N 125.895 125.895 127.276 -1.381 RESID 260 (L): HA 4.384 4.384 4.589 -0.205 RESID 260 (L): C 176.602 176.602 176.407 0.195 RESID 260 (L): CA 55.241 55.241 54.373 0.869 RESID 260 (L): CB 40.474 40.474 40.409 0.065 RESID 260 (L): H 8.361 8.361 7.909 0.452 N HA C CA CB H RESID 170 (R): 1.996 -0.107 0.794 1.126 2.542 0.508 RESID 171 (F): -1.015 -0.137 -0.654 0.935 -1.226 0.443 RESID 172 (I): -3.683 -0.155 1.438 -0.977 1.084 -0.434 RESID 173 (R): -0.504 -0.369 -0.133 0.300 -0.568 0.599 RESID 174 (P): ----- -0.169 -0.487 0.422 -0.783 ----- RESID 175 (M): 0.346 0.001 0.647 0.792 1.776 0.340 RESID 176 (G): 2.447 ----- 0.204 -0.025 ----- 0.598 RESID 177 (L): 3.943 0.335 1.258 -1.217 1.630 0.731 RESID 178 (R): 1.093 -0.283 -0.771 -0.074 0.117 0.247 RESID 179 (Y): -0.871 0.159 -0.180 -0.415 0.256 -0.514 RESID 180 (K): -4.176 0.357 1.944 -0.001 3.384 1.253 RESID 181 (K): -0.909 0.421 -0.025 -1.468 0.710 -0.085 RESID 182 (A): -4.471 0.061 0.235 -0.775 -0.277 0.052 RESID 183 (N): 1.022 -0.112 -0.377 -0.368 -1.148 1.057 RESID 184 (V): 3.213 -0.069 -1.388 0.157 1.094 0.677 RESID 185 (T): 0.285 0.185 -0.260 -0.002 1.215 0.047 RESID 186 (H): 3.509 -0.680 1.323 0.269 0.400 0.602 RESID 187 (P): ----- -0.055 -0.666 -0.306 -0.145 ----- RESID 188 (T): 1.340 0.328 ----- -2.014 0.023 0.415 RESID 189 (L): 2.916 -0.272 ----- 0.250 -0.212 0.440 RESID 190 (N): -0.511 -0.113 ----- -0.298 -0.268 0.078 RESID 191 (V): -6.554 0.208 ----- 0.164 0.260 -0.566 RESID 192 (T): -1.161 0.581 ----- 0.266 1.182 0.469 RESID 193 (V): 1.217 -0.028 -0.105 -0.221 1.017 0.054 RESID 194 (Q): -1.683 0.380 0.624 -0.075 0.363 0.177 RESID 195 (L): -1.996 0.291 -0.083 0.556 1.702 0.330 RESID 196 (P): ----- 0.080 -0.003 -0.436 1.077 ----- RESID 197 (I): -0.248 -0.125 -0.331 1.053 0.675 -0.403 RESID 198 (L): -1.550 0.329 0.449 -0.283 1.752 0.445 RESID 199 (S): -0.439 -0.055 -0.329 0.703 -1.997 0.273 RESID 200 (V): 0.833 -0.136 0.668 1.143 -0.846 0.370 RESID 201 (K): 5.308 -0.451 0.895 1.909 -1.419 0.273 RESID 202 (K): 0.108 0.053 -0.680 0.248 0.838 0.128 RESID 203 (N): 0.621 0.111 -0.254 0.020 1.232 -0.021 RESID 204 (P): ----- -0.110 0.008 -0.039 -0.015 ----- RESID 205 (S): -1.149 0.053 -0.901 -0.557 0.407 -0.029 RESID 206 (N): -1.929 0.059 -0.072 ----- 0.536 0.026 RESID 207 (P): ----- -0.006 1.663 1.220 1.378 ----- RESID 208 (L): -3.477 -0.034 -0.026 1.210 -0.777 0.600 RESID 209 (Y): -4.546 0.280 0.718 ----- -1.152 -0.586 RESID 210 (T): 2.364 0.081 0.024 2.592 -1.010 0.212 RESID 211 (Q): -4.994 0.176 -0.218 -2.067 0.412 -0.624 RESID 212 (L): 3.723 -0.141 0.823 1.492 1.701 0.328 RESID 213 (G): 0.358 ----- -0.915 1.280 ----- 0.693 RESID 214 (V): 0.416 0.131 -0.081 -0.192 0.038 -0.505 RESID 215 (L): 3.035 0.011 -1.221 -1.361 -0.584 0.211 RESID 216 (T): -6.398 0.085 0.583 -0.775 0.943 -1.053 RESID 217 (K): 3.677 -0.301 0.052 3.388 -0.052 0.694 RESID 218 (G): 5.375 ----- 0.319 0.081 ----- -0.279 RESID 219 (T): 1.835 -0.218 -0.882 1.480 0.233 0.888 RESID 220 (I): 0.136 0.330 -0.140 -0.007 0.036 1.087 RESID 221 (I): -1.721 0.026 -0.565 0.154 -1.711 0.158 RESID 222 (E): 2.017 0.521 1.158 -0.471 -0.256 0.081 RESID 223 (V): -0.519 0.290 0.535 -0.451 -0.597 0.152 RESID 224 (N): -4.455 -0.017 -0.122 -0.504 -0.461 0.124 RESID 225 (V): -2.421 -0.280 1.013 -0.286 1.201 -0.586 RESID 226 (S): -0.789 -0.378 ----- ----- 0.254 -0.754 RESID 227 (D): ----- 0.163 -0.727 -2.217 0.123 0.256 RESID 228 (L): 7.952 -0.771 0.882 0.913 -0.414 0.248 RESID 229 (G): 0.215 ----- -0.913 0.509 ----- 0.612 RESID 230 (I): -2.402 0.262 -0.324 -3.069 0.280 0.391 RESID 231 (V): 10.055 -0.176 -0.191 0.796 0.371 0.292 RESID 232 (T): -0.256 0.322 -0.010 -3.334 1.387 -0.070 RESID 233 (A): 1.614 -0.226 2.185 2.485 0.525 0.712 RESID 234 (S): -2.319 0.341 0.223 -0.853 0.991 -0.477 RESID 235 (G): 4.146 ----- -1.875 -0.382 ----- -0.337 RESID 236 (K): 0.729 0.278 -0.907 -2.348 0.708 0.280 RESID 237 (I): 9.660 -0.052 -0.224 0.125 1.318 0.624 RESID 238 (A): 4.381 -0.012 1.865 -0.097 0.654 1.275 RESID 239 (W): 1.265 -0.049 2.293 1.274 -2.854 1.093 RESID 240 (G): 2.261 ----- ----- 0.107 ----- -0.052 RESID 241 (R): ----- 0.481 ----- ----- ----- ----- RESID 242 (Y): -4.662 0.396 -0.198 -1.159 0.748 -1.765 RESID 243 (A): -0.859 0.153 -1.592 0.349 1.482 0.367 RESID 244 (Q): -0.351 -0.157 -0.216 0.474 0.974 0.279 RESID 245 (I): -1.969 0.128 3.873 1.958 -0.884 -0.101 RESID 246 (T): -2.231 -0.227 0.940 2.050 0.845 0.266 RESID 247 (N): -1.672 0.378 -3.130 -1.477 0.756 -0.542 RESID 248 (N): -8.251 0.153 -0.087 -0.544 -0.391 -0.062 RESID 249 (P): ----- -0.005 -0.221 0.904 0.924 ----- RESID 250 (E): -2.654 0.037 0.563 0.270 0.012 0.492 RESID 251 (N): -2.036 0.147 0.195 0.220 1.078 -0.016 RESID 252 (D): -0.217 -0.051 0.525 1.124 -0.216 -0.141 RESID 253 (G): 0.666 ----- -1.310 1.044 ----- 0.225 RESID 254 (C): -7.491 -0.440 -1.945 -2.162 -1.720 -0.159 RESID 255 (V): -0.996 0.034 -1.153 -0.638 1.641 0.445 RESID 256 (N): -0.967 0.224 0.812 -1.231 -3.102 0.579 RESID 257 (A): -0.440 0.010 -1.164 0.615 1.394 -0.199 RESID 258 (V): -2.000 0.152 ----- -0.597 -1.647 0.104 RESID 259 (L): -0.021 -0.455 0.200 1.593 1.682 0.661 RESID 260 (L): -1.381 -0.205 0.195 0.869 0.065 0.452 DATA CS_STAT_INFO N RMS: 3.311 ppm Count: 84 Average Difference: 0.063 +/- 3.330 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 99 Average Difference: -0.034 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 83 Average Difference: -0.052 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 88 Average Difference: -0.050 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 1.154 ppm Count: 84 Average Difference: -0.279 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 85 Average Difference: -0.178 +/- 0.508 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 169 (E): N 123.017 123.017 123.060 -0.043 RESID 169 (E): HA 4.218 4.218 4.520 -0.302 RESID 169 (E): C 175.857 175.857 175.156 0.701 RESID 169 (E): CA 56.438 56.438 56.433 0.005 RESID 169 (E): CB 30.555 30.555 29.414 1.141 RESID 169 (E): H 8.234 8.234 8.365 -0.131 RESID 170 (R): N 121.590 121.590 121.706 -0.116 RESID 170 (R): HA 4.221 4.221 4.398 -0.177 RESID 170 (R): C 175.632 175.632 174.941 0.691 RESID 170 (R): CA 56.653 56.653 54.593 2.060 RESID 170 (R): CB 30.939 30.939 31.634 -0.695 RESID 170 (R): H 8.360 8.360 8.131 0.229 RESID 171 (F): N 121.537 121.537 122.098 -0.561 RESID 171 (F): HA 4.692 4.692 4.782 -0.090 RESID 171 (F): C 175.340 175.340 175.472 -0.132 RESID 171 (F): CA 57.515 57.515 57.453 0.062 RESID 171 (F): CB 39.733 39.733 39.641 0.093 RESID 171 (F): H 8.364 8.364 8.686 -0.322 RESID 172 (I): N 123.567 123.567 125.951 -2.384 RESID 172 (I): HA 4.175 4.175 4.390 -0.215 RESID 172 (I): C 175.368 175.368 174.984 0.384 RESID 172 (I): CA 60.437 60.437 61.038 -0.601 RESID 172 (I): CB 39.111 39.111 37.186 1.925 RESID 172 (I): H 8.357 8.357 8.601 -0.244 RESID 173 (R): N 126.630 126.630 126.093 0.537 RESID 173 (R): HA 4.540 4.540 4.765 -0.225 RESID 173 (R): C 174.024 174.024 173.951 0.073 RESID 173 (R): CA 54.026 54.026 54.006 0.020 RESID 173 (R): CB 30.177 30.177 30.357 -0.180 RESID 173 (R): H 8.497 8.497 7.955 0.542 RESID 174 (P): HA 4.432 4.432 4.258 0.174 RESID 174 (P): C 177.033 177.033 177.845 -0.812 RESID 174 (P): CA 62.986 62.986 65.572 -2.586 RESID 174 (P): CB 32.146 32.146 32.360 -0.214 RESID 175 (M): N 121.354 121.354 113.433 7.921 RESID 175 (M): HA 4.433 4.433 4.543 -0.110 RESID 175 (M): C 176.909 176.909 175.066 1.843 RESID 175 (M): CA 55.790 55.790 56.172 -0.382 RESID 175 (M): CB 32.922 32.922 34.550 -1.628 RESID 175 (M): H 8.624 8.624 7.877 0.747 RESID 176 (G): N 109.774 109.774 110.513 -0.739 RESID 176 (G): C 173.994 173.994 173.258 0.736 RESID 176 (G): CA 45.245 45.245 44.873 0.372 RESID 176 (G): H 8.521 8.521 7.909 0.612 RESID 177 (L): N 120.972 120.972 121.100 -0.128 RESID 177 (L): HA 4.299 4.299 4.697 -0.398 RESID 177 (L): C 178.027 178.027 177.566 0.461 RESID 177 (L): CA 55.010 55.010 54.156 0.854 RESID 177 (L): CB 42.716 42.716 42.926 -0.210 RESID 177 (L): H 8.188 8.188 7.847 0.341 RESID 178 (R): N 121.829 121.829 118.240 3.589 RESID 178 (R): HA 3.932 3.932 4.055 -0.123 RESID 178 (R): C 175.675 175.675 175.457 0.218 RESID 178 (R): CA 57.426 57.426 57.394 0.032 RESID 178 (R): CB 30.615 30.615 30.494 0.121 RESID 178 (R): H 8.676 8.676 8.400 0.276 RESID 179 (Y): N 115.195 115.195 117.319 -2.124 RESID 179 (Y): HA 4.660 4.660 4.606 0.054 RESID 179 (Y): C 174.647 174.647 173.798 0.849 RESID 179 (Y): CA 56.794 56.794 57.072 -0.278 RESID 179 (Y): CB 40.680 40.680 41.647 -0.967 RESID 179 (Y): H 7.149 7.149 7.655 -0.506 RESID 180 (K): N 118.411 118.411 125.932 -7.521 RESID 180 (K): HA 4.467 4.467 4.209 0.258 RESID 180 (K): C 177.159 177.159 175.147 2.012 RESID 180 (K): CA 56.282 56.282 56.324 -0.042 RESID 180 (K): CB 33.887 33.887 31.366 2.521 RESID 180 (K): H 8.749 8.749 8.101 0.648 RESID 181 (K): N 117.926 117.926 123.366 -5.440 RESID 181 (K): HA 5.144 5.144 4.797 0.347 RESID 181 (K): C 173.760 173.760 174.374 -0.614 RESID 181 (K): CA 54.499 54.499 55.812 -1.313 RESID 181 (K): CB 37.030 37.030 36.568 0.462 RESID 181 (K): H 7.934 7.934 8.108 -0.174 RESID 182 (A): N 121.012 121.012 126.561 -5.549 RESID 182 (A): HA 4.880 4.880 4.721 0.159 RESID 182 (A): C 175.287 175.287 174.927 0.360 RESID 182 (A): CA 49.657 49.657 50.246 -0.589 RESID 182 (A): CB 22.712 22.712 22.923 -0.211 RESID 182 (A): H 9.108 9.108 9.050 0.058 RESID 183 (N): N 120.384 120.384 118.846 1.538 RESID 183 (N): HA 4.865 4.865 4.968 -0.103 RESID 183 (N): C 174.306 174.306 174.110 0.196 RESID 183 (N): CA 52.808 52.808 53.030 -0.222 RESID 183 (N): CB 37.769 37.769 39.204 -1.435 RESID 183 (N): H 9.303 9.303 8.190 1.113 RESID 184 (V): N 130.615 130.615 128.974 1.641 RESID 184 (V): HA 4.780 4.780 5.096 -0.316 RESID 184 (V): C 174.479 174.479 175.529 -1.050 RESID 184 (V): CA 61.981 61.981 60.771 1.210 RESID 184 (V): CB 32.983 32.983 33.017 -0.034 RESID 184 (V): H 9.681 9.681 8.686 0.995 RESID 185 (T): N 125.106 125.106 124.358 0.748 RESID 185 (T): HA 5.321 5.321 5.015 0.306 RESID 185 (T): C 173.324 173.324 173.553 -0.229 RESID 185 (T): CA 61.313 61.313 61.335 -0.022 RESID 185 (T): CB 71.082 71.082 69.878 1.204 RESID 185 (T): H 9.208 9.208 8.678 0.530 RESID 186 (H): N 130.325 130.325 126.399 3.926 RESID 186 (H): HA 4.313 4.313 5.023 -0.710 RESID 186 (H): C 175.745 175.745 174.496 1.249 RESID 186 (H): CA 54.197 54.197 54.310 -0.113 RESID 186 (H): CB 31.902 31.902 31.673 0.229 RESID 186 (H): H 9.248 9.248 9.266 -0.018 RESID 187 (P): HA 4.487 4.487 4.427 0.060 RESID 187 (P): C 177.240 177.240 178.114 -0.874 RESID 187 (P): CA 64.271 64.271 64.666 -0.395 RESID 187 (P): CB 31.891 31.891 31.838 0.053 RESID 188 (T): N 114.479 114.479 112.940 1.539 RESID 188 (T): HA 4.510 4.510 4.164 0.346 RESID 188 (T): CA 63.550 63.550 65.034 -1.484 RESID 188 (T): CB 68.812 68.812 68.879 -0.067 RESID 188 (T): H 8.812 8.812 8.407 0.405 RESID 189 (L): N 121.471 121.471 118.757 2.714 RESID 189 (L): HA 4.176 4.176 4.478 -0.302 RESID 189 (L): CA 55.220 55.220 54.557 0.663 RESID 189 (L): CB 42.949 42.949 43.297 -0.348 RESID 189 (L): H 8.000 8.000 7.607 0.393 RESID 190 (N): N 114.729 114.729 117.645 -2.916 RESID 190 (N): HA 4.322 4.322 4.460 -0.138 RESID 190 (N): CA 54.349 54.349 54.433 -0.084 RESID 190 (N): CB 36.868 36.868 37.316 -0.448 RESID 190 (N): H 8.439 8.439 8.244 0.195 RESID 191 (V): N 112.177 112.177 118.902 -6.725 RESID 191 (V): HA 4.657 4.657 4.453 0.204 RESID 191 (V): CA 59.835 59.835 59.966 -0.131 RESID 191 (V): CB 35.804 35.804 35.707 0.097 RESID 191 (V): H 6.876 6.876 7.736 -0.860 RESID 192 (T): N 121.905 121.905 124.238 -2.333 RESID 192 (T): HA 5.592 5.592 4.925 0.667 RESID 192 (T): CA 61.990 61.990 62.307 -0.317 RESID 192 (T): CB 70.701 70.701 69.457 1.244 RESID 192 (T): H 8.846 8.846 8.543 0.303 RESID 193 (V): N 123.840 123.840 127.909 -4.069 RESID 193 (V): HA 4.589 4.589 4.383 0.206 RESID 193 (V): C 174.017 174.017 174.293 -0.276 RESID 193 (V): CA 59.411 59.411 60.836 -1.425 RESID 193 (V): CB 35.872 35.872 35.658 0.214 RESID 193 (V): H 9.208 9.208 9.235 -0.027 RESID 194 (Q): N 124.177 124.177 127.005 -2.828 RESID 194 (Q): HA 5.346 5.346 4.536 0.810 RESID 194 (Q): C 175.635 175.635 174.755 0.880 RESID 194 (Q): CA 55.482 55.482 56.286 -0.805 RESID 194 (Q): CB 29.928 29.928 29.393 0.535 RESID 194 (Q): H 8.734 8.734 8.634 0.100 RESID 195 (L): N 125.422 125.422 128.582 -3.160 RESID 195 (L): HA 5.256 5.256 5.008 0.248 RESID 195 (L): C 174.002 174.002 173.866 0.136 RESID 195 (L): CA 51.352 51.352 51.169 0.183 RESID 195 (L): CB 45.187 45.187 46.225 -1.038 RESID 195 (L): H 9.093 9.093 8.909 0.184 RESID 196 (P): HA 4.778 4.778 4.811 -0.033 RESID 196 (P): C 176.333 176.333 176.062 0.271 RESID 196 (P): CA 62.654 62.654 62.540 0.114 RESID 196 (P): CB 33.095 33.095 32.623 0.472 RESID 197 (I): N 122.038 122.038 120.199 1.839 RESID 197 (I): HA 4.103 4.103 4.046 0.057 RESID 197 (I): C 176.160 176.160 176.364 -0.204 RESID 197 (I): CA 62.084 62.084 60.946 1.139 RESID 197 (I): CB 39.113 39.113 38.335 0.778 RESID 197 (I): H 8.048 8.048 8.286 -0.238 RESID 198 (L): N 127.609 127.609 130.534 -2.925 RESID 198 (L): HA 4.469 4.469 4.221 0.248 RESID 198 (L): C 177.255 177.255 176.959 0.296 RESID 198 (L): CA 56.144 56.144 56.781 -0.637 RESID 198 (L): CB 43.788 43.788 42.789 0.999 RESID 198 (L): H 9.379 9.379 8.919 0.460 RESID 199 (S): N 110.208 110.208 109.520 0.688 RESID 199 (S): HA 4.608 4.608 4.547 0.061 RESID 199 (S): C 172.068 172.068 172.138 -0.070 RESID 199 (S): CA 58.459 58.459 57.776 0.683 RESID 199 (S): CB 64.522 64.522 65.065 -0.543 RESID 199 (S): H 7.790 7.790 7.711 0.079 RESID 200 (V): N 119.417 119.417 122.115 -2.698 RESID 200 (V): HA 4.461 4.461 4.593 -0.132 RESID 200 (V): C 175.181 175.181 174.358 0.823 RESID 200 (V): CA 61.961 61.961 60.294 1.667 RESID 200 (V): CB 34.174 34.174 35.123 -0.949 RESID 200 (V): H 8.801 8.801 8.476 0.325 RESID 201 (K): N 128.363 128.363 128.001 0.362 RESID 201 (K): HA 4.285 4.285 4.716 -0.431 RESID 201 (K): C 176.327 176.327 174.697 1.630 RESID 201 (K): CA 56.231 56.231 53.825 2.406 RESID 201 (K): CB 33.008 33.008 34.454 -1.446 RESID 201 (K): H 8.792 8.792 9.073 -0.281 RESID 202 (K): N 124.034 124.034 124.642 -0.608 RESID 202 (K): HA 4.277 4.277 4.376 -0.099 RESID 202 (K): C 175.309 175.309 175.518 -0.209 RESID 202 (K): CA 56.737 56.737 56.217 0.520 RESID 202 (K): CB 34.051 34.051 33.000 1.051 RESID 202 (K): H 8.459 8.459 8.630 -0.171 RESID 203 (N): N 124.113 124.113 124.793 -0.680 RESID 203 (N): HA 5.122 5.122 5.077 0.045 RESID 203 (N): C 174.325 174.325 174.477 -0.152 RESID 203 (N): CA 50.724 50.724 50.038 0.685 RESID 203 (N): CB 39.436 39.436 38.984 0.452 RESID 203 (N): H 8.807 8.807 8.503 0.304 RESID 204 (P): HA 4.338 4.338 4.435 -0.097 RESID 204 (P): C 177.070 177.070 176.798 0.272 RESID 204 (P): CA 64.056 64.056 64.450 -0.394 RESID 204 (P): CB 32.210 32.210 31.726 0.484 RESID 205 (S): N 113.405 113.405 114.002 -0.597 RESID 205 (S): HA 4.409 4.409 4.297 0.112 RESID 205 (S): C 173.886 173.886 174.992 -1.106 RESID 205 (S): CA 59.106 59.106 59.942 -0.836 RESID 205 (S): CB 63.490 63.490 63.313 0.177 RESID 205 (S): H 8.208 8.208 8.266 -0.058 RESID 206 (N): N 119.676 119.676 119.674 0.002 RESID 206 (N): HA 4.991 4.991 5.212 -0.221 RESID 206 (N): C 173.507 173.507 172.911 0.596 RESID 206 (N): CB 39.013 39.013 39.807 -0.794 RESID 206 (N): H 7.858 7.858 8.032 -0.174 RESID 207 (P): HA 4.468 4.468 4.525 -0.057 RESID 207 (P): C 177.593 177.593 176.450 1.143 RESID 207 (P): CA 64.074 64.074 62.766 1.308 RESID 207 (P): CB 32.192 32.192 32.442 -0.250 RESID 208 (L): N 119.718 119.718 120.776 -1.058 RESID 208 (L): HA 4.249 4.249 4.302 -0.053 RESID 208 (L): C 177.857 177.857 178.222 -0.365 RESID 208 (L): CA 56.117 56.117 54.291 1.826 RESID 208 (L): CB 41.737 41.737 42.427 -0.690 RESID 208 (L): H 8.262 8.262 7.896 0.366 RESID 209 (Y): N 118.906 118.906 121.264 -2.358 RESID 209 (Y): HA 4.579 4.579 4.289 0.290 RESID 209 (Y): C 176.746 176.746 176.063 0.683 RESID 209 (Y): CB 37.843 37.843 39.349 -1.506 RESID 209 (Y): H 7.898 7.898 8.800 -0.902 RESID 210 (T): N 115.113 115.113 109.337 5.776 RESID 210 (T): HA 4.513 4.513 4.543 -0.030 RESID 210 (T): C 175.002 175.002 174.394 0.608 RESID 210 (T): CA 63.531 63.531 60.203 3.328 RESID 210 (T): CB 69.387 69.387 70.453 -1.066 RESID 210 (T): H 7.913 7.913 7.731 0.182 RESID 211 (Q): N 121.898 121.898 119.098 2.800 RESID 211 (Q): HA 4.259 4.259 4.240 0.019 RESID 211 (Q): C 176.295 176.295 175.623 0.672 RESID 211 (Q): CA 56.469 56.469 57.738 -1.269 RESID 211 (Q): CB 29.197 29.197 29.126 0.071 RESID 211 (Q): H 8.260 8.260 8.494 -0.234 RESID 212 (L): N 120.746 120.746 116.153 4.593 RESID 212 (L): HA 4.304 4.304 4.624 -0.320 RESID 212 (L): C 177.850 177.850 176.097 1.753 RESID 212 (L): CA 55.182 55.182 54.692 0.490 RESID 212 (L): CB 42.721 42.721 44.266 -1.545 RESID 212 (L): H 8.188 8.188 7.393 0.795 RESID 213 (G): N 109.048 109.048 110.164 -1.116 RESID 213 (G): C 173.603 173.603 174.073 -0.470 RESID 213 (G): CA 45.704 45.704 44.404 1.300 RESID 213 (G): H 8.403 8.403 8.363 0.040 RESID 214 (V): N 118.773 118.773 118.132 0.641 RESID 214 (V): HA 4.072 4.072 3.599 0.473 RESID 214 (V): C 175.476 175.476 175.545 -0.069 RESID 214 (V): CA 62.328 62.328 63.296 -0.968 RESID 214 (V): CB 32.775 32.775 31.286 1.489 RESID 214 (V): H 7.664 7.664 7.803 -0.139 RESID 215 (L): N 125.164 125.164 120.688 4.476 RESID 215 (L): HA 4.501 4.501 4.616 -0.115 RESID 215 (L): C 175.367 175.367 176.029 -0.662 RESID 215 (L): CA 54.124 54.124 54.163 -0.039 RESID 215 (L): CB 41.988 41.988 43.195 -1.207 RESID 215 (L): H 8.596 8.596 7.908 0.688 RESID 216 (T): N 111.230 111.230 112.381 -1.151 RESID 216 (T): HA 4.747 4.747 4.700 0.047 RESID 216 (T): C 174.661 174.661 173.238 1.423 RESID 216 (T): CA 59.046 59.046 59.708 -0.662 RESID 216 (T): CB 72.100 72.100 70.327 1.773 RESID 216 (T): H 7.301 7.301 8.574 -1.273 RESID 217 (K): N 125.488 125.488 121.788 3.700 RESID 217 (K): HA 3.919 3.919 4.477 -0.558 RESID 217 (K): C 177.698 177.698 177.104 0.594 RESID 217 (K): CA 59.931 59.931 56.973 2.958 RESID 217 (K): CB 32.341 32.341 32.870 -0.529 RESID 217 (K): H 9.199 9.199 8.562 0.637 RESID 218 (G): N 115.540 115.540 110.363 5.177 RESID 218 (G): C 174.609 174.609 174.514 0.095 RESID 218 (G): CA 44.893 44.893 44.683 0.210 RESID 218 (G): H 8.911 8.911 9.101 -0.190 RESID 219 (T): N 119.730 119.730 117.736 1.994 RESID 219 (T): HA 4.214 4.214 4.370 -0.156 RESID 219 (T): C 172.870 172.870 173.488 -0.618 RESID 219 (T): CA 65.228 65.228 63.395 1.833 RESID 219 (T): CB 69.773 69.773 69.954 -0.181 RESID 219 (T): H 8.284 8.284 7.309 0.975 RESID 220 (I): N 127.765 127.765 126.112 1.653 RESID 220 (I): HA 5.078 5.078 5.023 0.055 RESID 220 (I): C 175.269 175.269 175.156 0.113 RESID 220 (I): CA 59.781 59.781 59.115 0.666 RESID 220 (I): CB 37.135 37.135 37.810 -0.675 RESID 220 (I): H 9.105 9.105 8.016 1.089 RESID 221 (I): N 119.664 119.664 121.682 -2.018 RESID 221 (I): HA 5.130 5.130 5.079 0.051 RESID 221 (I): C 173.366 173.366 173.963 -0.597 RESID 221 (I): CA 58.756 58.756 58.619 0.137 RESID 221 (I): CB 41.040 41.040 42.497 -1.457 RESID 221 (I): H 9.396 9.396 9.171 0.225 RESID 222 (E): N 124.036 124.036 122.983 1.053 RESID 222 (E): HA 5.224 5.224 5.046 0.178 RESID 222 (E): C 176.422 176.422 175.270 1.152 RESID 222 (E): CA 53.934 53.934 54.828 -0.894 RESID 222 (E): CB 31.947 31.947 32.450 -0.503 RESID 222 (E): H 8.925 8.925 8.924 0.001 RESID 223 (V): N 120.364 120.364 120.697 -0.333 RESID 223 (V): HA 5.241 5.241 4.686 0.555 RESID 223 (V): C 174.299 174.299 173.829 0.470 RESID 223 (V): CA 58.105 58.105 58.747 -0.642 RESID 223 (V): CB 34.749 34.749 35.584 -0.835 RESID 223 (V): H 9.263 9.263 9.218 0.045 RESID 224 (N): N 117.075 117.075 120.693 -3.618 RESID 224 (N): HA 4.823 4.823 4.829 -0.006 RESID 224 (N): C 175.775 175.775 175.105 0.670 RESID 224 (N): CA 51.676 51.676 52.642 -0.966 RESID 224 (N): CB 38.253 38.253 38.765 -0.512 RESID 224 (N): H 8.145 8.145 8.900 -0.755 RESID 225 (V): N 118.114 118.114 129.284 -11.170 RESID 225 (V): HA 4.208 4.208 4.211 -0.003 RESID 225 (V): C 176.503 176.503 174.228 2.275 RESID 225 (V): CA 61.270 61.270 62.330 -1.060 RESID 225 (V): CB 31.535 31.535 28.886 2.649 RESID 225 (V): H 8.061 8.061 8.570 -0.509 RESID 226 (S): N 117.767 117.767 119.615 -1.848 RESID 226 (S): HA 4.106 4.106 4.466 -0.360 RESID 226 (S): CB 63.326 63.326 63.867 -0.541 RESID 226 (S): H 8.288 8.288 8.248 0.040 RESID 227 (D): HA 4.592 4.592 4.584 0.008 RESID 227 (D): C 176.461 176.461 177.822 -1.361 RESID 227 (D): CA 54.798 54.798 56.518 -1.720 RESID 227 (D): CB 40.675 40.675 40.840 -0.165 RESID 227 (D): H 8.328 8.328 8.988 -0.660 RESID 228 (L): N 120.955 120.955 114.570 6.385 RESID 228 (L): HA 4.067 4.067 4.241 -0.174 RESID 228 (L): C 178.213 178.213 177.976 0.237 RESID 228 (L): CA 55.586 55.586 56.080 -0.494 RESID 228 (L): CB 41.627 41.627 41.798 -0.171 RESID 228 (L): H 7.899 7.899 7.707 0.192 RESID 229 (G): N 107.780 107.780 107.161 0.619 RESID 229 (G): C 173.938 173.938 174.198 -0.260 RESID 229 (G): CA 45.781 45.781 45.331 0.450 RESID 229 (G): H 8.260 8.260 7.859 0.401 RESID 230 (I): N 119.892 119.892 115.894 3.998 RESID 230 (I): HA 4.195 4.195 4.520 -0.325 RESID 230 (I): C 176.126 176.126 173.905 2.221 RESID 230 (I): CA 61.273 61.273 59.999 1.274 RESID 230 (I): CB 39.055 39.055 40.283 -1.228 RESID 230 (I): H 8.002 8.002 7.291 0.711 RESID 231 (V): N 124.417 124.417 120.624 3.793 RESID 231 (V): HA 4.128 4.128 4.149 -0.021 RESID 231 (V): C 176.584 176.584 175.598 0.986 RESID 231 (V): CA 63.079 63.079 62.594 0.485 RESID 231 (V): CB 32.462 32.462 34.614 -2.152 RESID 231 (V): H 8.356 8.356 8.211 0.145 RESID 232 (T): N 117.583 117.583 123.265 -5.682 RESID 232 (T): HA 4.448 4.448 4.487 -0.039 RESID 232 (T): C 175.049 175.049 174.720 0.329 RESID 232 (T): CA 61.668 61.668 62.100 -0.432 RESID 232 (T): CB 70.458 70.458 69.153 1.305 RESID 232 (T): H 8.227 8.227 8.308 -0.081 RESID 233 (A): N 124.447 124.447 123.425 1.022 RESID 233 (A): HA 4.307 4.307 4.585 -0.278 RESID 233 (A): C 178.159 178.159 176.801 1.358 RESID 233 (A): CA 53.632 53.632 51.631 2.001 RESID 233 (A): CB 18.917 18.917 18.496 0.421 RESID 233 (A): H 8.526 8.526 7.803 0.723 RESID 234 (S): N 112.507 112.507 112.658 -0.151 RESID 234 (S): HA 4.428 4.428 4.044 0.384 RESID 234 (S): C 175.019 175.019 174.360 0.659 RESID 234 (S): CA 58.865 58.865 58.610 0.255 RESID 234 (S): CB 63.512 63.512 62.346 1.166 RESID 234 (S): H 8.218 8.218 8.483 -0.265 RESID 235 (G): N 110.835 110.835 106.027 4.808 RESID 235 (G): C 173.963 173.963 175.611 -1.648 RESID 235 (G): CA 45.331 45.331 45.033 0.298 RESID 235 (G): H 8.220 8.220 8.034 0.186 RESID 236 (K): N 120.718 120.718 120.984 -0.266 RESID 236 (K): HA 4.459 4.459 4.034 0.425 RESID 236 (K): C 176.376 176.376 176.959 -0.583 RESID 236 (K): CA 56.306 56.306 58.039 -1.733 RESID 236 (K): CB 33.055 33.055 32.517 0.538 RESID 236 (K): H 8.236 8.236 7.924 0.312 RESID 237 (I): N 121.996 121.996 110.177 11.819 RESID 237 (I): HA 4.260 4.260 3.469 0.791 RESID 237 (I): C 175.363 175.363 173.799 1.564 RESID 237 (I): CA 60.337 60.337 59.168 1.169 RESID 237 (I): CB 38.979 38.979 37.166 1.813 RESID 237 (I): H 8.219 8.219 7.366 0.853 RESID 238 (A): N 128.866 128.866 124.331 4.535 RESID 238 (A): HA 4.551 4.551 4.563 -0.012 RESID 238 (A): C 178.539 178.539 176.409 2.130 RESID 238 (A): CA 52.152 52.152 51.111 1.041 RESID 238 (A): CB 19.485 19.485 19.034 0.451 RESID 238 (A): H 8.666 8.666 6.881 1.785 RESID 239 (W): N 125.192 125.192 122.767 2.425 RESID 239 (W): HA 4.553 4.553 4.722 -0.169 RESID 239 (W): C 176.067 176.067 175.090 0.977 RESID 239 (W): CA 58.255 58.255 56.053 2.202 RESID 239 (W): CB 29.110 29.110 31.943 -2.833 RESID 239 (W): H 8.919 8.919 7.697 1.222 RESID 240 (G): N 110.297 110.297 109.184 1.113 RESID 240 (G): CA 44.765 44.765 44.880 -0.115 RESID 240 (G): H 7.861 7.861 8.769 -0.908 RESID 241 (R): HA 5.449 5.449 4.815 0.634 RESID 242 (Y): N 115.177 115.177 118.589 -3.412 RESID 242 (Y): HA 5.856 5.856 5.812 0.044 RESID 242 (Y): C 175.079 175.079 174.271 0.808 RESID 242 (Y): CA 56.324 56.324 55.436 0.888 RESID 242 (Y): CB 41.276 41.276 40.260 1.016 RESID 242 (Y): H 7.157 7.157 8.145 -0.988 RESID 243 (A): N 123.753 123.753 122.305 1.448 RESID 243 (A): HA 5.180 5.180 4.745 0.435 RESID 243 (A): C 173.394 173.394 174.989 -1.595 RESID 243 (A): CA 50.169 50.169 50.322 -0.153 RESID 243 (A): CB 24.353 24.353 22.698 1.655 RESID 243 (A): H 9.561 9.561 9.055 0.506 RESID 244 (Q): N 121.500 121.500 120.692 0.808 RESID 244 (Q): HA 5.176 5.176 5.304 -0.128 RESID 244 (Q): C 175.512 175.512 175.508 0.004 RESID 244 (Q): CA 53.952 53.952 53.537 0.415 RESID 244 (Q): CB 32.242 32.242 31.475 0.767 RESID 244 (Q): H 9.210 9.210 8.841 0.369 RESID 245 (I): N 127.583 127.583 128.562 -0.979 RESID 245 (I): HA 4.438 4.438 4.461 -0.023 RESID 245 (I): C 178.905 178.905 175.222 3.683 RESID 245 (I): CA 64.004 64.004 60.448 3.556 RESID 245 (I): CB 37.597 37.597 36.886 0.711 RESID 245 (I): H 9.191 9.191 9.296 -0.105 RESID 246 (T): N 120.784 120.784 122.970 -2.186 RESID 246 (T): HA 4.449 4.449 4.592 -0.143 RESID 246 (T): C 173.716 173.716 173.093 0.623 RESID 246 (T): CA 61.873 61.873 59.673 2.200 RESID 246 (T): CB 70.087 70.087 69.490 0.596 RESID 246 (T): H 9.423 9.423 9.025 0.398 RESID 247 (N): N 125.130 125.130 127.439 -2.309 RESID 247 (N): HA 5.081 5.081 4.706 0.375 RESID 247 (N): C 170.873 170.873 174.492 -3.619 RESID 247 (N): CA 51.058 51.058 53.611 -2.553 RESID 247 (N): CB 39.295 39.295 38.880 0.415 RESID 247 (N): H 8.137 8.137 8.706 -0.569 RESID 248 (N): N 113.422 113.422 122.265 -8.843 RESID 248 (N): HA 5.454 5.454 5.191 0.263 RESID 248 (N): C 173.800 173.800 173.695 0.105 RESID 248 (N): CA 50.069 50.069 51.004 -0.935 RESID 248 (N): CB 39.193 39.193 39.577 -0.383 RESID 248 (N): H 8.056 8.056 7.831 0.225 RESID 249 (P): HA 4.409 4.409 4.377 0.032 RESID 249 (P): C 177.834 177.834 177.558 0.276 RESID 249 (P): CA 65.750 65.750 64.835 0.915 RESID 249 (P): CB 32.889 32.889 31.790 1.099 RESID 250 (E): N 115.320 115.320 118.293 -2.973 RESID 250 (E): HA 4.202 4.202 4.167 0.035 RESID 250 (E): C 177.711 177.711 177.291 0.420 RESID 250 (E): CA 58.733 58.733 58.328 0.405 RESID 250 (E): CB 29.012 29.012 28.380 0.632 RESID 250 (E): H 9.024 9.024 8.486 0.538 RESID 251 (N): N 115.277 115.277 117.610 -2.333 RESID 251 (N): HA 4.824 4.824 4.670 0.154 RESID 251 (N): C 176.589 176.589 176.131 0.458 RESID 251 (N): CA 54.412 54.412 54.350 0.062 RESID 251 (N): CB 40.176 40.176 39.357 0.819 RESID 251 (N): H 7.607 7.607 7.693 -0.086 RESID 252 (D): N 117.480 117.480 117.024 0.456 RESID 252 (D): HA 4.624 4.624 4.817 -0.193 RESID 252 (D): C 177.836 177.836 177.039 0.797 RESID 252 (D): CA 55.792 55.792 54.352 1.440 RESID 252 (D): CB 42.149 42.149 42.930 -0.781 RESID 252 (D): H 8.071 8.071 8.213 -0.142 RESID 253 (G): N 108.124 108.124 107.478 0.646 RESID 253 (G): C 172.696 172.696 174.303 -1.607 RESID 253 (G): CA 46.109 46.109 45.143 0.966 RESID 253 (G): H 8.532 8.532 8.210 0.322 RESID 254 (C): N 110.686 110.686 115.165 -4.479 RESID 254 (C): HA 4.377 4.377 4.794 -0.417 RESID 254 (C): C 171.564 171.564 173.217 -1.653 RESID 254 (C): CA 54.893 54.893 55.691 -0.798 RESID 254 (C): CB 29.976 29.976 30.128 -0.152 RESID 254 (C): H 7.396 7.396 7.435 -0.039 RESID 255 (V): N 120.342 120.342 122.413 -2.071 RESID 255 (V): HA 4.073 4.073 4.151 -0.078 RESID 255 (V): C 173.260 173.260 175.019 -1.759 RESID 255 (V): CA 62.205 62.205 62.728 -0.523 RESID 255 (V): CB 33.342 33.342 32.162 1.180 RESID 255 (V): H 9.075 9.075 8.580 0.495 RESID 256 (N): N 125.659 125.659 126.538 -0.879 RESID 256 (N): HA 5.524 5.524 5.229 0.295 RESID 256 (N): C 174.084 174.084 173.452 0.632 RESID 256 (N): CA 50.789 50.789 51.738 -0.949 RESID 256 (N): CB 39.608 39.608 42.093 -2.485 RESID 256 (N): H 8.588 8.588 8.016 0.572 RESID 257 (A): N 123.453 123.453 123.398 0.055 RESID 257 (A): HA 5.336 5.336 5.287 0.049 RESID 257 (A): C 173.777 173.777 174.691 -0.914 RESID 257 (A): CA 50.698 50.698 50.132 0.567 RESID 257 (A): CB 24.179 24.179 23.028 1.151 RESID 257 (A): H 8.966 8.966 9.194 -0.228 RESID 258 (V): N 120.758 120.758 122.606 -1.848 RESID 258 (V): HA 5.036 5.036 4.852 0.184 RESID 258 (V): CA 58.376 58.376 59.002 -0.626 RESID 258 (V): CB 34.600 34.600 35.133 -0.533 RESID 258 (V): H 8.959 8.959 8.849 0.110 RESID 259 (L): N 130.103 130.103 129.304 0.799 RESID 259 (L): HA 3.949 3.949 4.457 -0.508 RESID 259 (L): C 176.255 176.255 175.537 0.718 RESID 259 (L): CA 55.787 55.787 54.222 1.565 RESID 259 (L): CB 44.138 44.138 43.174 0.964 RESID 259 (L): H 8.540 8.540 7.817 0.723 RESID 260 (L): N 125.895 125.895 126.218 -0.323 RESID 260 (L): HA 4.384 4.384 4.751 -0.367 RESID 260 (L): C 176.602 176.602 176.004 0.598 RESID 260 (L): CA 55.241 55.241 54.267 0.974 RESID 260 (L): CB 40.474 40.474 42.194 -1.720 RESID 260 (L): H 8.361 8.361 8.072 0.289 N HA C CA CB H RESID 170 (R): -0.116 -0.177 0.691 2.060 -0.695 0.229 RESID 171 (F): -0.561 -0.090 -0.132 0.062 0.093 -0.322 RESID 172 (I): -2.384 -0.215 0.384 -0.601 1.925 -0.244 RESID 173 (R): 0.537 -0.225 0.073 0.020 -0.180 0.542 RESID 174 (P): ----- 0.174 -0.812 -2.586 -0.214 ----- RESID 175 (M): 7.921 -0.110 1.843 -0.382 -1.628 0.747 RESID 176 (G): -0.739 ----- 0.736 0.372 ----- 0.612 RESID 177 (L): -0.128 -0.398 0.461 0.854 -0.210 0.341 RESID 178 (R): 3.589 -0.123 0.218 0.032 0.121 0.276 RESID 179 (Y): -2.124 0.054 0.849 -0.278 -0.967 -0.506 RESID 180 (K): -7.521 0.258 2.012 -0.042 2.521 0.648 RESID 181 (K): -5.440 0.347 -0.614 -1.313 0.462 -0.174 RESID 182 (A): -5.549 0.159 0.360 -0.589 -0.211 0.058 RESID 183 (N): 1.538 -0.103 0.196 -0.222 -1.435 1.113 RESID 184 (V): 1.641 -0.316 -1.050 1.210 -0.034 0.995 RESID 185 (T): 0.748 0.306 -0.229 -0.022 1.204 0.530 RESID 186 (H): 3.926 -0.710 1.249 -0.113 0.229 -0.018 RESID 187 (P): ----- 0.060 -0.874 -0.395 0.053 ----- RESID 188 (T): 1.539 0.346 ----- -1.484 -0.067 0.405 RESID 189 (L): 2.714 -0.302 ----- 0.663 -0.348 0.393 RESID 190 (N): -2.916 -0.138 ----- -0.084 -0.448 0.195 RESID 191 (V): -6.725 0.204 ----- -0.131 0.097 -0.860 RESID 192 (T): -2.333 0.667 ----- -0.317 1.244 0.303 RESID 193 (V): -4.069 0.206 -0.276 -1.425 0.214 -0.027 RESID 194 (Q): -2.828 0.810 0.880 -0.805 0.535 0.100 RESID 195 (L): -3.160 0.248 0.136 0.183 -1.038 0.184 RESID 196 (P): ----- -0.033 0.271 0.114 0.472 ----- RESID 197 (I): 1.839 0.057 -0.204 1.139 0.778 -0.238 RESID 198 (L): -2.925 0.248 0.296 -0.637 0.999 0.460 RESID 199 (S): 0.688 0.061 -0.070 0.683 -0.543 0.079 RESID 200 (V): -2.698 -0.132 0.823 1.667 -0.949 0.325 RESID 201 (K): 0.362 -0.431 1.630 2.406 -1.446 -0.281 RESID 202 (K): -0.608 -0.099 -0.209 0.520 1.051 -0.171 RESID 203 (N): -0.680 0.045 -0.152 0.685 0.452 0.304 RESID 204 (P): ----- -0.097 0.272 -0.394 0.484 ----- RESID 205 (S): -0.597 0.112 -1.106 -0.836 0.177 -0.058 RESID 206 (N): 0.002 -0.221 0.596 ----- -0.794 -0.174 RESID 207 (P): ----- -0.057 1.143 1.308 -0.250 ----- RESID 208 (L): -1.058 -0.053 -0.365 1.826 -0.690 0.366 RESID 209 (Y): -2.358 0.290 0.683 ----- -1.506 -0.902 RESID 210 (T): 5.776 -0.030 0.608 3.328 -1.066 0.182 RESID 211 (Q): 2.800 0.019 0.672 -1.269 0.071 -0.234 RESID 212 (L): 4.593 -0.320 1.753 0.490 -1.545 0.795 RESID 213 (G): -1.116 ----- -0.470 1.300 ----- 0.040 RESID 214 (V): 0.641 0.473 -0.069 -0.968 1.489 -0.139 RESID 215 (L): 4.476 -0.115 -0.662 -0.039 -1.207 0.688 RESID 216 (T): -1.151 0.047 1.423 -0.662 1.773 -1.273 RESID 217 (K): 3.700 -0.558 0.594 2.958 -0.529 0.637 RESID 218 (G): 5.177 ----- 0.095 0.210 ----- -0.190 RESID 219 (T): 1.994 -0.156 -0.618 1.833 -0.181 0.975 RESID 220 (I): 1.653 0.055 0.113 0.666 -0.675 1.089 RESID 221 (I): -2.018 0.051 -0.597 0.137 -1.457 0.225 RESID 222 (E): 1.053 0.178 1.152 -0.894 -0.503 0.001 RESID 223 (V): -0.333 0.555 0.470 -0.642 -0.835 0.045 RESID 224 (N): -3.618 -0.006 0.670 -0.966 -0.512 -0.755 RESID 225 (V): -11.170 -0.003 2.275 -1.060 2.649 -0.509 RESID 226 (S): -1.848 -0.360 ----- ----- -0.541 0.040 RESID 227 (D): ----- 0.008 -1.361 -1.720 -0.165 -0.660 RESID 228 (L): 6.385 -0.174 0.237 -0.494 -0.171 0.192 RESID 229 (G): 0.619 ----- -0.260 0.450 ----- 0.401 RESID 230 (I): 3.998 -0.325 2.221 1.274 -1.228 0.711 RESID 231 (V): 3.793 -0.021 0.986 0.485 -2.152 0.145 RESID 232 (T): -5.682 -0.039 0.329 -0.432 1.305 -0.081 RESID 233 (A): 1.022 -0.278 1.358 2.001 0.421 0.723 RESID 234 (S): -0.151 0.384 0.659 0.255 1.166 -0.265 RESID 235 (G): 4.808 ----- -1.648 0.298 ----- 0.186 RESID 236 (K): -0.266 0.425 -0.583 -1.733 0.538 0.312 RESID 237 (I): 11.819 0.791 1.564 1.169 1.813 0.853 RESID 238 (A): 4.535 -0.012 2.130 1.041 0.451 1.785 RESID 239 (W): 2.425 -0.169 0.977 2.202 -2.833 1.222 RESID 240 (G): 1.113 ----- ----- -0.115 ----- -0.908 RESID 241 (R): ----- 0.634 ----- ----- ----- ----- RESID 242 (Y): -3.412 0.044 0.808 0.888 1.016 -0.988 RESID 243 (A): 1.448 0.435 -1.595 -0.153 1.655 0.506 RESID 244 (Q): 0.808 -0.128 0.004 0.415 0.767 0.369 RESID 245 (I): -0.979 -0.023 3.683 3.556 0.711 -0.105 RESID 246 (T): -2.186 -0.143 0.623 2.200 0.596 0.398 RESID 247 (N): -2.309 0.375 -3.619 -2.553 0.415 -0.569 RESID 248 (N): -8.843 0.263 0.105 -0.935 -0.383 0.225 RESID 249 (P): ----- 0.032 0.276 0.915 1.099 ----- RESID 250 (E): -2.973 0.035 0.420 0.405 0.632 0.538 RESID 251 (N): -2.333 0.154 0.458 0.062 0.819 -0.086 RESID 252 (D): 0.456 -0.193 0.797 1.440 -0.781 -0.142 RESID 253 (G): 0.646 ----- -1.607 0.966 ----- 0.322 RESID 254 (C): -4.479 -0.417 -1.653 -0.798 -0.152 -0.039 RESID 255 (V): -2.071 -0.078 -1.759 -0.523 1.180 0.495 RESID 256 (N): -0.879 0.295 0.632 -0.949 -2.485 0.572 RESID 257 (A): 0.055 0.049 -0.914 0.567 1.151 -0.228 RESID 258 (V): -1.848 0.184 ----- -0.626 -0.533 0.110 RESID 259 (L): 0.799 -0.508 0.718 1.565 0.964 0.723 RESID 260 (L): -0.323 -0.367 0.598 0.974 -1.720 0.289 DATA CS_STAT_INFO N RMS: 3.583 ppm Count: 84 Average Difference: 0.166 +/- 3.601 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 99 Average Difference: -0.043 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.102 ppm Count: 83 Average Difference: -0.270 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 88 Average Difference: -0.224 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 1.076 ppm Count: 84 Average Difference: -0.019 +/- 1.083 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 85 Average Difference: -0.161 +/- 0.528 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 169 (E): N 123.017 123.017 121.108 1.909 RESID 169 (E): HA 4.218 4.218 4.051 0.167 RESID 169 (E): C 175.857 175.857 175.350 0.507 RESID 169 (E): CA 56.438 56.438 57.191 -0.753 RESID 169 (E): CB 30.555 30.555 29.977 0.577 RESID 169 (E): H 8.234 8.234 8.766 -0.532 RESID 170 (R): N 121.590 121.590 116.157 5.433 RESID 170 (R): HA 4.221 4.221 4.551 -0.330 RESID 170 (R): C 175.632 175.632 175.960 -0.328 RESID 170 (R): CA 56.653 56.653 55.883 0.770 RESID 170 (R): CB 30.939 30.939 30.892 0.047 RESID 170 (R): H 8.360 8.360 8.166 0.194 RESID 171 (F): N 121.537 121.537 123.468 -1.931 RESID 171 (F): HA 4.692 4.692 4.645 0.047 RESID 171 (F): C 175.340 175.340 173.859 1.481 RESID 171 (F): CA 57.515 57.515 57.119 0.396 RESID 171 (F): CB 39.733 39.733 38.195 1.538 RESID 171 (F): H 8.364 8.364 8.076 0.288 RESID 172 (I): N 123.567 123.567 127.133 -3.566 RESID 172 (I): HA 4.175 4.175 4.322 -0.147 RESID 172 (I): C 175.368 175.368 174.323 1.045 RESID 172 (I): CA 60.437 60.437 60.486 -0.049 RESID 172 (I): CB 39.111 39.111 39.461 -0.349 RESID 172 (I): H 8.357 8.357 7.651 0.706 RESID 173 (R): N 126.630 126.630 127.329 -0.699 RESID 173 (R): HA 4.540 4.540 4.582 -0.042 RESID 173 (R): C 174.024 174.024 173.897 0.127 RESID 173 (R): CA 54.026 54.026 53.813 0.213 RESID 173 (R): CB 30.177 30.177 29.317 0.860 RESID 173 (R): H 8.497 8.497 8.169 0.328 RESID 174 (P): HA 4.432 4.432 4.306 0.126 RESID 174 (P): C 177.033 177.033 176.843 0.190 RESID 174 (P): CA 62.986 62.986 64.879 -1.893 RESID 174 (P): CB 32.146 32.146 32.496 -0.350 RESID 175 (M): N 121.354 121.354 114.150 7.204 RESID 175 (M): HA 4.433 4.433 4.484 -0.051 RESID 175 (M): C 176.909 176.909 174.173 2.736 RESID 175 (M): CA 55.790 55.790 55.480 0.310 RESID 175 (M): CB 32.922 32.922 33.453 -0.531 RESID 175 (M): H 8.624 8.624 7.626 0.998 RESID 176 (G): N 109.774 109.774 109.190 0.584 RESID 176 (G): C 173.994 173.994 172.040 1.954 RESID 176 (G): CA 45.245 45.245 44.733 0.512 RESID 176 (G): H 8.521 8.521 8.318 0.203 RESID 177 (L): N 120.972 120.972 119.374 1.598 RESID 177 (L): HA 4.299 4.299 4.813 -0.514 RESID 177 (L): C 178.027 178.027 176.923 1.104 RESID 177 (L): CA 55.010 55.010 53.189 1.821 RESID 177 (L): CB 42.716 42.716 44.629 -1.913 RESID 177 (L): H 8.188 8.188 8.117 0.071 RESID 178 (R): N 121.829 121.829 119.397 2.432 RESID 178 (R): HA 3.932 3.932 4.327 -0.395 RESID 178 (R): C 175.675 175.675 175.632 0.043 RESID 178 (R): CA 57.426 57.426 57.884 -0.458 RESID 178 (R): CB 30.615 30.615 30.706 -0.091 RESID 178 (R): H 8.676 8.676 8.715 -0.039 RESID 179 (Y): N 115.195 115.195 118.994 -3.799 RESID 179 (Y): HA 4.660 4.660 4.543 0.117 RESID 179 (Y): C 174.647 174.647 174.032 0.615 RESID 179 (Y): CA 56.794 56.794 57.761 -0.967 RESID 179 (Y): CB 40.680 40.680 40.749 -0.070 RESID 179 (Y): H 7.149 7.149 7.683 -0.534 RESID 180 (K): N 118.411 118.411 126.249 -7.838 RESID 180 (K): HA 4.467 4.467 4.235 0.232 RESID 180 (K): C 177.159 177.159 175.714 1.445 RESID 180 (K): CA 56.282 56.282 56.477 -0.195 RESID 180 (K): CB 33.887 33.887 31.551 2.336 RESID 180 (K): H 8.749 8.749 7.973 0.776 RESID 181 (K): N 117.926 117.926 123.668 -5.742 RESID 181 (K): HA 5.144 5.144 5.140 0.004 RESID 181 (K): C 173.760 173.760 175.246 -1.486 RESID 181 (K): CA 54.499 54.499 55.148 -0.648 RESID 181 (K): CB 37.030 37.030 36.142 0.888 RESID 181 (K): H 7.934 7.934 8.085 -0.151 RESID 182 (A): N 121.012 121.012 124.694 -3.682 RESID 182 (A): HA 4.880 4.880 4.649 0.231 RESID 182 (A): C 175.287 175.287 174.818 0.469 RESID 182 (A): CA 49.657 49.657 50.486 -0.829 RESID 182 (A): CB 22.712 22.712 23.053 -0.341 RESID 182 (A): H 9.108 9.108 9.197 -0.089 RESID 183 (N): N 120.384 120.384 120.127 0.257 RESID 183 (N): HA 4.865 4.865 4.876 -0.011 RESID 183 (N): C 174.306 174.306 174.533 -0.227 RESID 183 (N): CA 52.808 52.808 52.008 0.800 RESID 183 (N): CB 37.769 37.769 38.813 -1.044 RESID 183 (N): H 9.303 9.303 8.270 1.033 RESID 184 (V): N 130.615 130.615 129.430 1.185 RESID 184 (V): HA 4.780 4.780 4.892 -0.112 RESID 184 (V): C 174.479 174.479 175.938 -1.459 RESID 184 (V): CA 61.981 61.981 61.697 0.284 RESID 184 (V): CB 32.983 32.983 31.886 1.097 RESID 184 (V): H 9.681 9.681 8.953 0.728 RESID 185 (T): N 125.106 125.106 125.177 -0.071 RESID 185 (T): HA 5.321 5.321 4.963 0.358 RESID 185 (T): C 173.324 173.324 173.689 -0.365 RESID 185 (T): CA 61.313 61.313 61.756 -0.443 RESID 185 (T): CB 71.082 71.082 69.497 1.585 RESID 185 (T): H 9.208 9.208 9.088 0.120 RESID 186 (H): N 130.325 130.325 126.774 3.551 RESID 186 (H): HA 4.313 4.313 4.978 -0.665 RESID 186 (H): C 175.745 175.745 173.874 1.871 RESID 186 (H): CA 54.197 54.197 54.881 -0.684 RESID 186 (H): CB 31.902 31.902 31.824 0.078 RESID 186 (H): H 9.248 9.248 9.440 -0.192 RESID 187 (P): HA 4.487 4.487 4.495 -0.008 RESID 187 (P): C 177.240 177.240 177.869 -0.629 RESID 187 (P): CA 64.271 64.271 64.648 -0.377 RESID 187 (P): CB 31.891 31.891 32.109 -0.218 RESID 188 (T): N 114.479 114.479 113.331 1.148 RESID 188 (T): HA 4.510 4.510 4.188 0.322 RESID 188 (T): CA 63.550 63.550 65.712 -2.162 RESID 188 (T): CB 68.812 68.812 68.953 -0.141 RESID 188 (T): H 8.812 8.812 8.426 0.386 RESID 189 (L): N 121.471 121.471 118.613 2.858 RESID 189 (L): HA 4.176 4.176 4.520 -0.344 RESID 189 (L): CA 55.220 55.220 54.753 0.467 RESID 189 (L): CB 42.949 42.949 43.214 -0.265 RESID 189 (L): H 8.000 8.000 7.611 0.389 RESID 190 (N): N 114.729 114.729 115.773 -1.044 RESID 190 (N): HA 4.322 4.322 4.448 -0.126 RESID 190 (N): CA 54.349 54.349 54.634 -0.285 RESID 190 (N): CB 36.868 36.868 36.561 0.307 RESID 190 (N): H 8.439 8.439 8.405 0.034 RESID 191 (V): N 112.177 112.177 118.674 -6.497 RESID 191 (V): HA 4.657 4.657 4.456 0.201 RESID 191 (V): CA 59.835 59.835 60.011 -0.176 RESID 191 (V): CB 35.804 35.804 35.999 -0.195 RESID 191 (V): H 6.876 6.876 7.522 -0.646 RESID 192 (T): N 121.905 121.905 121.652 0.253 RESID 192 (T): HA 5.592 5.592 5.401 0.191 RESID 192 (T): CA 61.990 61.990 60.087 1.903 RESID 192 (T): CB 70.701 70.701 69.908 0.793 RESID 192 (T): H 8.846 8.846 8.373 0.473 RESID 193 (V): N 123.840 123.840 127.204 -3.364 RESID 193 (V): HA 4.589 4.589 4.465 0.124 RESID 193 (V): C 174.017 174.017 174.272 -0.255 RESID 193 (V): CA 59.411 59.411 60.955 -1.544 RESID 193 (V): CB 35.872 35.872 36.177 -0.305 RESID 193 (V): H 9.208 9.208 9.051 0.157 RESID 194 (Q): N 124.177 124.177 126.489 -2.312 RESID 194 (Q): HA 5.346 5.346 4.795 0.551 RESID 194 (Q): C 175.635 175.635 175.178 0.457 RESID 194 (Q): CA 55.482 55.482 56.092 -0.610 RESID 194 (Q): CB 29.928 29.928 29.032 0.895 RESID 194 (Q): H 8.734 8.734 8.685 0.049 RESID 195 (L): N 125.422 125.422 128.206 -2.784 RESID 195 (L): HA 5.256 5.256 4.891 0.365 RESID 195 (L): C 174.002 174.002 174.331 -0.329 RESID 195 (L): CA 51.352 51.352 51.593 -0.241 RESID 195 (L): CB 45.187 45.187 43.790 1.397 RESID 195 (L): H 9.093 9.093 8.791 0.302 RESID 196 (P): HA 4.778 4.778 5.131 -0.353 RESID 196 (P): C 176.333 176.333 176.691 -0.358 RESID 196 (P): CA 62.654 62.654 62.296 0.358 RESID 196 (P): CB 33.095 33.095 32.458 0.637 RESID 197 (I): N 122.038 122.038 122.592 -0.554 RESID 197 (I): HA 4.103 4.103 3.920 0.183 RESID 197 (I): C 176.160 176.160 175.804 0.356 RESID 197 (I): CA 62.084 62.084 61.555 0.529 RESID 197 (I): CB 39.113 39.113 37.418 1.695 RESID 197 (I): H 8.048 8.048 8.523 -0.475 RESID 198 (L): N 127.609 127.609 127.817 -0.208 RESID 198 (L): HA 4.469 4.469 4.209 0.260 RESID 198 (L): C 177.255 177.255 177.186 0.069 RESID 198 (L): CA 56.144 56.144 56.489 -0.345 RESID 198 (L): CB 43.788 43.788 41.881 1.907 RESID 198 (L): H 9.379 9.379 8.110 1.269 RESID 199 (S): N 110.208 110.208 111.060 -0.852 RESID 199 (S): HA 4.608 4.608 4.712 -0.104 RESID 199 (S): C 172.068 172.068 172.182 -0.114 RESID 199 (S): CA 58.459 58.459 57.833 0.626 RESID 199 (S): CB 64.522 64.522 66.697 -2.175 RESID 199 (S): H 7.790 7.790 7.501 0.289 RESID 200 (V): N 119.417 119.417 122.993 -3.576 RESID 200 (V): HA 4.461 4.461 4.727 -0.266 RESID 200 (V): C 175.181 175.181 173.935 1.246 RESID 200 (V): CA 61.961 61.961 61.246 0.715 RESID 200 (V): CB 34.174 34.174 35.381 -1.207 RESID 200 (V): H 8.801 8.801 8.444 0.357 RESID 201 (K): N 128.363 128.363 126.828 1.535 RESID 201 (K): HA 4.285 4.285 4.928 -0.643 RESID 201 (K): C 176.327 176.327 175.608 0.719 RESID 201 (K): CA 56.231 56.231 53.855 2.376 RESID 201 (K): CB 33.008 33.008 36.875 -3.867 RESID 201 (K): H 8.792 8.792 8.669 0.123 RESID 202 (K): N 124.034 124.034 122.269 1.765 RESID 202 (K): HA 4.277 4.277 4.238 0.039 RESID 202 (K): C 175.309 175.309 175.643 -0.334 RESID 202 (K): CA 56.737 56.737 55.887 0.850 RESID 202 (K): CB 34.051 34.051 33.080 0.971 RESID 202 (K): H 8.459 8.459 8.446 0.013 RESID 203 (N): N 124.113 124.113 120.099 4.014 RESID 203 (N): HA 5.122 5.122 4.670 0.452 RESID 203 (N): C 174.325 174.325 176.074 -1.749 RESID 203 (N): CA 50.724 50.724 52.354 -1.630 RESID 203 (N): CB 39.436 39.436 39.169 0.267 RESID 203 (N): H 8.807 8.807 8.610 0.197 RESID 204 (P): HA 4.338 4.338 4.410 -0.072 RESID 204 (P): C 177.070 177.070 177.076 -0.006 RESID 204 (P): CA 64.056 64.056 64.452 -0.396 RESID 204 (P): CB 32.210 32.210 31.819 0.391 RESID 205 (S): N 113.405 113.405 112.785 0.620 RESID 205 (S): HA 4.409 4.409 4.347 0.062 RESID 205 (S): C 173.886 173.886 174.086 -0.200 RESID 205 (S): CA 59.106 59.106 59.051 0.055 RESID 205 (S): CB 63.490 63.490 63.671 -0.181 RESID 205 (S): H 8.208 8.208 8.018 0.190 RESID 206 (N): N 119.676 119.676 117.821 1.855 RESID 206 (N): HA 4.991 4.991 4.532 0.459 RESID 206 (N): C 173.507 173.507 173.511 -0.004 RESID 206 (N): CB 39.013 39.013 37.334 1.679 RESID 206 (N): H 7.858 7.858 7.900 -0.042 RESID 207 (P): HA 4.468 4.468 4.319 0.149 RESID 207 (P): C 177.593 177.593 175.967 1.626 RESID 207 (P): CA 64.074 64.074 63.447 0.626 RESID 207 (P): CB 32.192 32.192 32.117 0.075 RESID 208 (L): N 119.718 119.718 118.626 1.092 RESID 208 (L): HA 4.249 4.249 4.089 0.160 RESID 208 (L): C 177.857 177.857 177.556 0.301 RESID 208 (L): CA 56.117 56.117 54.541 1.575 RESID 208 (L): CB 41.737 41.737 42.426 -0.689 RESID 208 (L): H 8.262 8.262 7.196 1.066 RESID 209 (Y): N 118.906 118.906 120.879 -1.973 RESID 209 (Y): HA 4.579 4.579 4.488 0.091 RESID 209 (Y): C 176.746 176.746 177.143 -0.397 RESID 209 (Y): CB 37.843 37.843 38.634 -0.791 RESID 209 (Y): H 7.898 7.898 8.743 -0.845 RESID 210 (T): N 115.113 115.113 112.777 2.336 RESID 210 (T): HA 4.513 4.513 3.881 0.632 RESID 210 (T): C 175.002 175.002 175.489 -0.487 RESID 210 (T): CA 63.531 63.531 65.728 -2.197 RESID 210 (T): CB 69.387 69.387 67.137 2.250 RESID 210 (T): H 7.913 7.913 8.404 -0.491 RESID 211 (Q): N 121.898 121.898 120.829 1.069 RESID 211 (Q): HA 4.259 4.259 4.285 -0.026 RESID 211 (Q): C 176.295 176.295 175.863 0.432 RESID 211 (Q): CA 56.469 56.469 56.978 -0.509 RESID 211 (Q): CB 29.197 29.197 29.375 -0.177 RESID 211 (Q): H 8.260 8.260 8.326 -0.066 RESID 212 (L): N 120.746 120.746 120.204 0.542 RESID 212 (L): HA 4.304 4.304 4.534 -0.230 RESID 212 (L): C 177.850 177.850 176.479 1.371 RESID 212 (L): CA 55.182 55.182 53.970 1.212 RESID 212 (L): CB 42.721 42.721 44.444 -1.724 RESID 212 (L): H 8.188 8.188 7.152 1.036 RESID 213 (G): N 109.048 109.048 108.679 0.369 RESID 213 (G): C 173.603 173.603 173.251 0.352 RESID 213 (G): CA 45.704 45.704 44.867 0.837 RESID 213 (G): H 8.403 8.403 8.299 0.104 RESID 214 (V): N 118.773 118.773 115.636 3.137 RESID 214 (V): HA 4.072 4.072 4.577 -0.505 RESID 214 (V): C 175.476 175.476 175.547 -0.071 RESID 214 (V): CA 62.328 62.328 60.120 2.208 RESID 214 (V): CB 32.775 32.775 34.407 -1.632 RESID 214 (V): H 7.664 7.664 8.114 -0.450 RESID 215 (L): N 125.164 125.164 120.092 5.072 RESID 215 (L): HA 4.501 4.501 4.445 0.056 RESID 215 (L): C 175.367 175.367 176.620 -1.253 RESID 215 (L): CA 54.124 54.124 55.364 -1.240 RESID 215 (L): CB 41.988 41.988 41.536 0.452 RESID 215 (L): H 8.596 8.596 8.154 0.442 RESID 216 (T): N 111.230 111.230 112.250 -1.020 RESID 216 (T): HA 4.747 4.747 4.498 0.249 RESID 216 (T): C 174.661 174.661 174.572 0.089 RESID 216 (T): CA 59.046 59.046 59.973 -0.927 RESID 216 (T): CB 72.100 72.100 70.513 1.587 RESID 216 (T): H 7.301 7.301 7.757 -0.456 RESID 217 (K): N 125.488 125.488 120.617 4.871 RESID 217 (K): HA 3.919 3.919 4.155 -0.236 RESID 217 (K): C 177.698 177.698 177.470 0.228 RESID 217 (K): CA 59.931 59.931 56.499 3.432 RESID 217 (K): CB 32.341 32.341 32.512 -0.171 RESID 217 (K): H 9.199 9.199 8.410 0.789 RESID 218 (G): N 115.540 115.540 110.316 5.224 RESID 218 (G): C 174.609 174.609 174.165 0.444 RESID 218 (G): CA 44.893 44.893 44.830 0.064 RESID 218 (G): H 8.911 8.911 9.235 -0.324 RESID 219 (T): N 119.730 119.730 113.941 5.789 RESID 219 (T): HA 4.214 4.214 4.343 -0.129 RESID 219 (T): C 172.870 172.870 173.462 -0.592 RESID 219 (T): CA 65.228 65.228 61.578 3.650 RESID 219 (T): CB 69.773 69.773 69.767 0.006 RESID 219 (T): H 8.284 8.284 7.348 0.936 RESID 220 (I): N 127.765 127.765 122.062 5.703 RESID 220 (I): HA 5.078 5.078 4.983 0.095 RESID 220 (I): C 175.269 175.269 175.075 0.194 RESID 220 (I): CA 59.781 59.781 59.382 0.399 RESID 220 (I): CB 37.135 37.135 39.070 -1.935 RESID 220 (I): H 9.105 9.105 7.825 1.280 RESID 221 (I): N 119.664 119.664 121.103 -1.439 RESID 221 (I): HA 5.130 5.130 5.200 -0.070 RESID 221 (I): C 173.366 173.366 174.098 -0.732 RESID 221 (I): CA 58.756 58.756 58.496 0.260 RESID 221 (I): CB 41.040 41.040 42.548 -1.508 RESID 221 (I): H 9.396 9.396 9.324 0.072 RESID 222 (E): N 124.036 124.036 122.738 1.298 RESID 222 (E): HA 5.224 5.224 4.768 0.456 RESID 222 (E): C 176.422 176.422 175.251 1.171 RESID 222 (E): CA 53.934 53.934 54.664 -0.731 RESID 222 (E): CB 31.947 31.947 31.888 0.059 RESID 222 (E): H 8.925 8.925 8.697 0.228 RESID 223 (V): N 120.364 120.364 119.735 0.629 RESID 223 (V): HA 5.241 5.241 4.606 0.635 RESID 223 (V): C 174.299 174.299 173.602 0.697 RESID 223 (V): CA 58.105 58.105 59.143 -1.038 RESID 223 (V): CB 34.749 34.749 35.179 -0.430 RESID 223 (V): H 9.263 9.263 8.925 0.338 RESID 224 (N): N 117.075 117.075 120.819 -3.744 RESID 224 (N): HA 4.823 4.823 4.931 -0.108 RESID 224 (N): C 175.775 175.775 175.710 0.065 RESID 224 (N): CA 51.676 51.676 52.461 -0.785 RESID 224 (N): CB 38.253 38.253 38.959 -0.706 RESID 224 (N): H 8.145 8.145 8.919 -0.774 RESID 225 (V): N 118.114 118.114 127.854 -9.740 RESID 225 (V): HA 4.208 4.208 4.138 0.070 RESID 225 (V): C 176.503 176.503 175.081 1.422 RESID 225 (V): CA 61.270 61.270 62.604 -1.334 RESID 225 (V): CB 31.535 31.535 28.894 2.641 RESID 225 (V): H 8.061 8.061 8.951 -0.890 RESID 226 (S): N 117.767 117.767 118.247 -0.480 RESID 226 (S): HA 4.106 4.106 4.718 -0.612 RESID 226 (S): CB 63.326 63.326 65.914 -2.588 RESID 226 (S): H 8.288 8.288 8.564 -0.276 RESID 227 (D): HA 4.592 4.592 4.631 -0.039 RESID 227 (D): C 176.461 176.461 176.797 -0.336 RESID 227 (D): CA 54.798 54.798 55.717 -0.919 RESID 227 (D): CB 40.675 40.675 40.702 -0.027 RESID 227 (D): H 8.328 8.328 7.984 0.344 RESID 228 (L): N 120.955 120.955 119.237 1.718 RESID 228 (L): HA 4.067 4.067 4.168 -0.101 RESID 228 (L): C 178.213 178.213 178.157 0.056 RESID 228 (L): CA 55.586 55.586 55.762 -0.176 RESID 228 (L): CB 41.627 41.627 41.907 -0.280 RESID 228 (L): H 7.899 7.899 7.965 -0.065 RESID 229 (G): N 107.780 107.780 106.215 1.565 RESID 229 (G): C 173.938 173.938 174.522 -0.584 RESID 229 (G): CA 45.781 45.781 45.275 0.506 RESID 229 (G): H 8.260 8.260 7.806 0.454 RESID 230 (I): N 119.892 119.892 122.634 -2.742 RESID 230 (I): HA 4.195 4.195 4.413 -0.218 RESID 230 (I): C 176.126 176.126 175.372 0.754 RESID 230 (I): CA 61.273 61.273 59.845 1.428 RESID 230 (I): CB 39.055 39.055 39.360 -0.305 RESID 230 (I): H 8.002 8.002 7.544 0.458 RESID 231 (V): N 124.417 124.417 123.773 0.644 RESID 231 (V): HA 4.128 4.128 4.469 -0.341 RESID 231 (V): C 176.584 176.584 176.266 0.318 RESID 231 (V): CA 63.079 63.079 61.468 1.611 RESID 231 (V): CB 32.462 32.462 32.679 -0.217 RESID 231 (V): H 8.356 8.356 8.294 0.062 RESID 232 (T): N 117.583 117.583 118.468 -0.885 RESID 232 (T): HA 4.448 4.448 4.139 0.309 RESID 232 (T): C 175.049 175.049 175.313 -0.264 RESID 232 (T): CA 61.668 61.668 63.893 -2.225 RESID 232 (T): CB 70.458 70.458 69.270 1.188 RESID 232 (T): H 8.227 8.227 8.445 -0.218 RESID 233 (A): N 124.447 124.447 121.171 3.276 RESID 233 (A): HA 4.307 4.307 4.291 0.016 RESID 233 (A): C 178.159 178.159 176.893 1.266 RESID 233 (A): CA 53.632 53.632 52.167 1.465 RESID 233 (A): CB 18.917 18.917 18.955 -0.038 RESID 233 (A): H 8.526 8.526 7.824 0.702 RESID 234 (S): N 112.507 112.507 114.543 -2.036 RESID 234 (S): HA 4.428 4.428 4.541 -0.113 RESID 234 (S): C 175.019 175.019 174.602 0.417 RESID 234 (S): CA 58.865 58.865 58.071 0.794 RESID 234 (S): CB 63.512 63.512 64.457 -0.945 RESID 234 (S): H 8.218 8.218 8.135 0.083 RESID 235 (G): N 110.835 110.835 111.430 -0.595 RESID 235 (G): C 173.963 173.963 175.643 -1.680 RESID 235 (G): CA 45.331 45.331 45.467 -0.136 RESID 235 (G): H 8.220 8.220 8.144 0.076 RESID 236 (K): N 120.718 120.718 121.408 -0.690 RESID 236 (K): HA 4.459 4.459 4.058 0.401 RESID 236 (K): C 176.376 176.376 176.694 -0.318 RESID 236 (K): CA 56.306 56.306 58.319 -2.013 RESID 236 (K): CB 33.055 33.055 32.665 0.390 RESID 236 (K): H 8.236 8.236 7.799 0.437 RESID 237 (I): N 121.996 121.996 110.570 11.426 RESID 237 (I): HA 4.260 4.260 4.708 -0.448 RESID 237 (I): C 175.363 175.363 174.880 0.483 RESID 237 (I): CA 60.337 60.337 58.733 1.604 RESID 237 (I): CB 38.979 38.979 38.143 0.836 RESID 237 (I): H 8.219 8.219 7.562 0.657 RESID 238 (A): N 128.866 128.866 125.268 3.598 RESID 238 (A): HA 4.551 4.551 4.808 -0.257 RESID 238 (A): C 178.539 178.539 176.493 2.046 RESID 238 (A): CA 52.152 52.152 51.598 0.554 RESID 238 (A): CB 19.485 19.485 19.119 0.366 RESID 238 (A): H 8.666 8.666 7.260 1.406 RESID 239 (W): N 125.192 125.192 122.524 2.668 RESID 239 (W): HA 4.553 4.553 4.666 -0.113 RESID 239 (W): C 176.067 176.067 174.567 1.500 RESID 239 (W): CA 58.255 58.255 56.685 1.570 RESID 239 (W): CB 29.110 29.110 32.795 -3.685 RESID 239 (W): H 8.919 8.919 7.907 1.012 RESID 240 (G): N 110.297 110.297 109.295 1.002 RESID 240 (G): CA 44.765 44.765 44.837 -0.072 RESID 240 (G): H 7.861 7.861 8.711 -0.850 RESID 241 (R): HA 5.449 5.449 4.712 0.737 RESID 242 (Y): N 115.177 115.177 118.758 -3.581 RESID 242 (Y): HA 5.856 5.856 5.488 0.368 RESID 242 (Y): C 175.079 175.079 175.002 0.077 RESID 242 (Y): CA 56.324 56.324 56.884 -0.560 RESID 242 (Y): CB 41.276 41.276 40.846 0.430 RESID 242 (Y): H 7.157 7.157 8.953 -1.796 RESID 243 (A): N 123.753 123.753 123.783 -0.030 RESID 243 (A): HA 5.180 5.180 5.070 0.110 RESID 243 (A): C 173.394 173.394 175.096 -1.702 RESID 243 (A): CA 50.169 50.169 49.716 0.453 RESID 243 (A): CB 24.353 24.353 22.618 1.735 RESID 243 (A): H 9.561 9.561 9.204 0.357 RESID 244 (Q): N 121.500 121.500 122.711 -1.211 RESID 244 (Q): HA 5.176 5.176 5.494 -0.318 RESID 244 (Q): C 175.512 175.512 175.580 -0.068 RESID 244 (Q): CA 53.952 53.952 53.399 0.553 RESID 244 (Q): CB 32.242 32.242 31.311 0.931 RESID 244 (Q): H 9.210 9.210 8.883 0.327 RESID 245 (I): N 127.583 127.583 129.156 -1.573 RESID 245 (I): HA 4.438 4.438 4.431 0.007 RESID 245 (I): C 178.905 178.905 175.097 3.808 RESID 245 (I): CA 64.004 64.004 61.672 2.332 RESID 245 (I): CB 37.597 37.597 38.646 -1.049 RESID 245 (I): H 9.191 9.191 9.019 0.172 RESID 246 (T): N 120.784 120.784 122.552 -1.768 RESID 246 (T): HA 4.449 4.449 4.680 -0.231 RESID 246 (T): C 173.716 173.716 172.777 0.939 RESID 246 (T): CA 61.873 61.873 59.424 2.449 RESID 246 (T): CB 70.087 70.087 69.592 0.495 RESID 246 (T): H 9.423 9.423 9.117 0.306 RESID 247 (N): N 125.130 125.130 127.139 -2.009 RESID 247 (N): HA 5.081 5.081 4.684 0.397 RESID 247 (N): C 170.873 170.873 174.289 -3.416 RESID 247 (N): CA 51.058 51.058 52.414 -1.356 RESID 247 (N): CB 39.295 39.295 38.176 1.119 RESID 247 (N): H 8.137 8.137 8.674 -0.537 RESID 248 (N): N 113.422 113.422 120.658 -7.236 RESID 248 (N): HA 5.454 5.454 5.219 0.235 RESID 248 (N): C 173.800 173.800 173.847 -0.047 RESID 248 (N): CA 50.069 50.069 51.368 -1.299 RESID 248 (N): CB 39.193 39.193 39.667 -0.474 RESID 248 (N): H 8.056 8.056 7.860 0.196 RESID 249 (P): HA 4.409 4.409 4.397 0.012 RESID 249 (P): C 177.834 177.834 177.914 -0.080 RESID 249 (P): CA 65.750 65.750 64.899 0.851 RESID 249 (P): CB 32.889 32.889 31.758 1.131 RESID 250 (E): N 115.320 115.320 117.128 -1.808 RESID 250 (E): HA 4.202 4.202 4.162 0.040 RESID 250 (E): C 177.711 177.711 176.977 0.734 RESID 250 (E): CA 58.733 58.733 58.011 0.722 RESID 250 (E): CB 29.012 29.012 28.939 0.073 RESID 250 (E): H 9.024 9.024 8.542 0.482 RESID 251 (N): N 115.277 115.277 117.162 -1.885 RESID 251 (N): HA 4.824 4.824 4.738 0.086 RESID 251 (N): C 176.589 176.589 176.245 0.344 RESID 251 (N): CA 54.412 54.412 54.654 -0.242 RESID 251 (N): CB 40.176 40.176 40.083 0.093 RESID 251 (N): H 7.607 7.607 7.642 -0.035 RESID 252 (D): N 117.480 117.480 118.152 -0.672 RESID 252 (D): HA 4.624 4.624 4.717 -0.093 RESID 252 (D): C 177.836 177.836 177.343 0.493 RESID 252 (D): CA 55.792 55.792 55.533 0.259 RESID 252 (D): CB 42.149 42.149 42.625 -0.476 RESID 252 (D): H 8.071 8.071 8.457 -0.386 RESID 253 (G): N 108.124 108.124 108.457 -0.333 RESID 253 (G): C 172.696 172.696 173.861 -1.165 RESID 253 (G): CA 46.109 46.109 45.458 0.651 RESID 253 (G): H 8.532 8.532 8.091 0.441 RESID 254 (C): N 110.686 110.686 116.844 -6.158 RESID 254 (C): HA 4.377 4.377 4.745 -0.368 RESID 254 (C): C 171.564 171.564 173.501 -1.937 RESID 254 (C): CA 54.893 54.893 57.346 -2.453 RESID 254 (C): CB 29.976 29.976 29.968 0.008 RESID 254 (C): H 7.396 7.396 7.629 -0.233 RESID 255 (V): N 120.342 120.342 123.859 -3.517 RESID 255 (V): HA 4.073 4.073 4.018 0.055 RESID 255 (V): C 173.260 173.260 174.248 -0.988 RESID 255 (V): CA 62.205 62.205 63.197 -0.992 RESID 255 (V): CB 33.342 33.342 31.836 1.506 RESID 255 (V): H 9.075 9.075 8.271 0.804 RESID 256 (N): N 125.659 125.659 126.640 -0.981 RESID 256 (N): HA 5.524 5.524 5.275 0.249 RESID 256 (N): C 174.084 174.084 173.293 0.791 RESID 256 (N): CA 50.789 50.789 52.094 -1.305 RESID 256 (N): CB 39.608 39.608 42.569 -2.961 RESID 256 (N): H 8.588 8.588 8.044 0.544 RESID 257 (A): N 123.453 123.453 123.423 0.030 RESID 257 (A): HA 5.336 5.336 5.312 0.024 RESID 257 (A): C 173.777 173.777 174.853 -1.076 RESID 257 (A): CA 50.698 50.698 50.222 0.476 RESID 257 (A): CB 24.179 24.179 22.670 1.509 RESID 257 (A): H 8.966 8.966 9.182 -0.216 RESID 258 (V): N 120.758 120.758 124.471 -3.713 RESID 258 (V): HA 5.036 5.036 4.513 0.523 RESID 258 (V): CA 58.376 58.376 59.622 -1.246 RESID 258 (V): CB 34.600 34.600 34.439 0.161 RESID 258 (V): H 8.959 8.959 8.892 0.067 RESID 259 (L): N 130.103 130.103 130.406 -0.303 RESID 259 (L): HA 3.949 3.949 4.346 -0.397 RESID 259 (L): C 176.255 176.255 175.553 0.702 RESID 259 (L): CA 55.787 55.787 54.544 1.242 RESID 259 (L): CB 44.138 44.138 42.689 1.449 RESID 259 (L): H 8.540 8.540 7.969 0.571 RESID 260 (L): N 125.895 125.895 126.765 -0.870 RESID 260 (L): HA 4.384 4.384 4.828 -0.444 RESID 260 (L): C 176.602 176.602 175.302 1.300 RESID 260 (L): CA 55.241 55.241 54.178 1.063 RESID 260 (L): CB 40.474 40.474 42.489 -2.015 RESID 260 (L): H 8.361 8.361 8.124 0.237 N HA C CA CB H RESID 170 (R): 5.433 -0.330 -0.328 0.770 0.047 0.194 RESID 171 (F): -1.931 0.047 1.481 0.396 1.538 0.288 RESID 172 (I): -3.566 -0.147 1.045 -0.049 -0.349 0.706 RESID 173 (R): -0.699 -0.042 0.127 0.213 0.860 0.328 RESID 174 (P): ----- 0.126 0.190 -1.893 -0.350 ----- RESID 175 (M): 7.204 -0.051 2.736 0.310 -0.531 0.998 RESID 176 (G): 0.584 ----- 1.954 0.512 ----- 0.203 RESID 177 (L): 1.598 -0.514 1.104 1.821 -1.913 0.071 RESID 178 (R): 2.432 -0.395 0.043 -0.458 -0.091 -0.039 RESID 179 (Y): -3.799 0.117 0.615 -0.967 -0.070 -0.534 RESID 180 (K): -7.838 0.232 1.445 -0.195 2.336 0.776 RESID 181 (K): -5.742 0.004 -1.486 -0.648 0.888 -0.151 RESID 182 (A): -3.682 0.231 0.469 -0.829 -0.341 -0.089 RESID 183 (N): 0.257 -0.011 -0.227 0.800 -1.044 1.033 RESID 184 (V): 1.185 -0.112 -1.459 0.284 1.097 0.728 RESID 185 (T): -0.071 0.358 -0.365 -0.443 1.585 0.120 RESID 186 (H): 3.551 -0.665 1.871 -0.684 0.078 -0.192 RESID 187 (P): ----- -0.008 -0.629 -0.377 -0.218 ----- RESID 188 (T): 1.148 0.322 ----- -2.162 -0.141 0.386 RESID 189 (L): 2.858 -0.344 ----- 0.467 -0.265 0.389 RESID 190 (N): -1.044 -0.126 ----- -0.285 0.307 0.034 RESID 191 (V): -6.497 0.201 ----- -0.176 -0.195 -0.646 RESID 192 (T): 0.253 0.191 ----- 1.903 0.793 0.473 RESID 193 (V): -3.364 0.124 -0.255 -1.544 -0.305 0.157 RESID 194 (Q): -2.312 0.551 0.457 -0.610 0.895 0.049 RESID 195 (L): -2.784 0.365 -0.329 -0.241 1.397 0.302 RESID 196 (P): ----- -0.353 -0.358 0.358 0.637 ----- RESID 197 (I): -0.554 0.183 0.356 0.529 1.695 -0.475 RESID 198 (L): -0.208 0.260 0.069 -0.345 1.907 1.269 RESID 199 (S): -0.852 -0.104 -0.114 0.626 -2.175 0.289 RESID 200 (V): -3.576 -0.266 1.246 0.715 -1.207 0.357 RESID 201 (K): 1.535 -0.643 0.719 2.376 -3.867 0.123 RESID 202 (K): 1.765 0.039 -0.334 0.850 0.971 0.013 RESID 203 (N): 4.014 0.452 -1.749 -1.630 0.267 0.197 RESID 204 (P): ----- -0.072 -0.006 -0.396 0.391 ----- RESID 205 (S): 0.620 0.062 -0.200 0.055 -0.181 0.190 RESID 206 (N): 1.855 0.459 -0.004 ----- 1.679 -0.042 RESID 207 (P): ----- 0.149 1.626 0.626 0.075 ----- RESID 208 (L): 1.092 0.160 0.301 1.575 -0.689 1.066 RESID 209 (Y): -1.973 0.091 -0.397 ----- -0.791 -0.845 RESID 210 (T): 2.336 0.632 -0.487 -2.197 2.250 -0.491 RESID 211 (Q): 1.069 -0.026 0.432 -0.509 -0.177 -0.066 RESID 212 (L): 0.542 -0.230 1.371 1.212 -1.724 1.036 RESID 213 (G): 0.369 ----- 0.352 0.837 ----- 0.104 RESID 214 (V): 3.137 -0.505 -0.071 2.208 -1.632 -0.450 RESID 215 (L): 5.072 0.056 -1.253 -1.240 0.452 0.442 RESID 216 (T): -1.020 0.249 0.089 -0.927 1.587 -0.456 RESID 217 (K): 4.871 -0.236 0.228 3.432 -0.171 0.789 RESID 218 (G): 5.224 ----- 0.444 0.064 ----- -0.324 RESID 219 (T): 5.789 -0.129 -0.592 3.650 0.006 0.936 RESID 220 (I): 5.703 0.095 0.194 0.399 -1.935 1.280 RESID 221 (I): -1.439 -0.070 -0.732 0.260 -1.508 0.072 RESID 222 (E): 1.298 0.456 1.171 -0.731 0.059 0.228 RESID 223 (V): 0.629 0.635 0.697 -1.038 -0.430 0.338 RESID 224 (N): -3.744 -0.108 0.065 -0.785 -0.706 -0.774 RESID 225 (V): -9.740 0.070 1.422 -1.334 2.641 -0.890 RESID 226 (S): -0.480 -0.612 ----- ----- -2.588 -0.276 RESID 227 (D): ----- -0.039 -0.336 -0.919 -0.027 0.344 RESID 228 (L): 1.718 -0.101 0.056 -0.176 -0.280 -0.065 RESID 229 (G): 1.565 ----- -0.584 0.506 ----- 0.454 RESID 230 (I): -2.742 -0.218 0.754 1.428 -0.305 0.458 RESID 231 (V): 0.644 -0.341 0.318 1.611 -0.217 0.062 RESID 232 (T): -0.885 0.309 -0.264 -2.225 1.188 -0.218 RESID 233 (A): 3.276 0.016 1.266 1.465 -0.038 0.702 RESID 234 (S): -2.036 -0.113 0.417 0.794 -0.945 0.083 RESID 235 (G): -0.595 ----- -1.680 -0.136 ----- 0.076 RESID 236 (K): -0.690 0.401 -0.318 -2.013 0.390 0.437 RESID 237 (I): 11.426 -0.448 0.483 1.604 0.836 0.657 RESID 238 (A): 3.598 -0.257 2.046 0.554 0.366 1.406 RESID 239 (W): 2.668 -0.113 1.500 1.570 -3.685 1.012 RESID 240 (G): 1.002 ----- ----- -0.072 ----- -0.850 RESID 241 (R): ----- 0.737 ----- ----- ----- ----- RESID 242 (Y): -3.581 0.368 0.077 -0.560 0.430 -1.796 RESID 243 (A): -0.030 0.110 -1.702 0.453 1.735 0.357 RESID 244 (Q): -1.211 -0.318 -0.068 0.553 0.931 0.327 RESID 245 (I): -1.573 0.007 3.808 2.332 -1.049 0.172 RESID 246 (T): -1.768 -0.231 0.939 2.449 0.495 0.306 RESID 247 (N): -2.009 0.397 -3.416 -1.356 1.119 -0.537 RESID 248 (N): -7.236 0.235 -0.047 -1.299 -0.474 0.196 RESID 249 (P): ----- 0.012 -0.080 0.851 1.131 ----- RESID 250 (E): -1.808 0.040 0.734 0.722 0.073 0.482 RESID 251 (N): -1.885 0.086 0.344 -0.242 0.093 -0.035 RESID 252 (D): -0.672 -0.093 0.493 0.259 -0.476 -0.386 RESID 253 (G): -0.333 ----- -1.165 0.651 ----- 0.441 RESID 254 (C): -6.158 -0.368 -1.937 -2.453 0.008 -0.233 RESID 255 (V): -3.517 0.055 -0.988 -0.992 1.506 0.804 RESID 256 (N): -0.981 0.249 0.791 -1.305 -2.961 0.544 RESID 257 (A): 0.030 0.024 -1.076 0.476 1.509 -0.216 RESID 258 (V): -3.713 0.523 ----- -1.246 0.161 0.067 RESID 259 (L): -0.303 -0.397 0.702 1.242 1.449 0.571 RESID 260 (L): -0.870 -0.444 1.300 1.063 -2.015 0.237 DATA CS_STAT_INFO N RMS: 3.405 ppm Count: 84 Average Difference: 0.122 +/- 3.423 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 99 Average Difference: -0.044 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.091 ppm Count: 83 Average Difference: -0.191 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.238 ppm Count: 88 Average Difference: -0.107 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 84 Average Difference: -0.028 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 85 Average Difference: -0.171 +/- 0.549 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 169 (E): N 123.017 123.017 123.716 -0.699 RESID 169 (E): HA 4.218 4.218 4.164 0.054 RESID 169 (E): C 175.857 175.857 177.501 -1.644 RESID 169 (E): CA 56.438 56.438 58.975 -2.537 RESID 169 (E): CB 30.555 30.555 29.950 0.606 RESID 169 (E): H 8.234 8.234 8.918 -0.684 RESID 170 (R): N 121.590 121.590 116.400 5.190 RESID 170 (R): HA 4.221 4.221 4.383 -0.162 RESID 170 (R): C 175.632 175.632 175.823 -0.191 RESID 170 (R): CA 56.653 56.653 55.885 0.768 RESID 170 (R): CB 30.939 30.939 29.421 1.518 RESID 170 (R): H 8.360 8.360 8.352 0.008 RESID 171 (F): N 121.537 121.537 122.511 -0.974 RESID 171 (F): HA 4.692 4.692 4.618 0.074 RESID 171 (F): C 175.340 175.340 174.087 1.253 RESID 171 (F): CA 57.515 57.515 57.352 0.162 RESID 171 (F): CB 39.733 39.733 40.134 -0.401 RESID 171 (F): H 8.364 8.364 7.574 0.790 RESID 172 (I): N 123.567 123.567 128.105 -4.538 RESID 172 (I): HA 4.175 4.175 4.118 0.057 RESID 172 (I): C 175.368 175.368 175.212 0.156 RESID 172 (I): CA 60.437 60.437 60.450 -0.013 RESID 172 (I): CB 39.111 39.111 38.416 0.695 RESID 172 (I): H 8.357 8.357 8.066 0.291 RESID 173 (R): N 126.630 126.630 127.530 -0.900 RESID 173 (R): HA 4.540 4.540 4.646 -0.106 RESID 173 (R): C 174.024 174.024 174.477 -0.453 RESID 173 (R): CA 54.026 54.026 53.474 0.552 RESID 173 (R): CB 30.177 30.177 29.921 0.256 RESID 173 (R): H 8.497 8.497 8.483 0.014 RESID 174 (P): HA 4.432 4.432 4.249 0.183 RESID 174 (P): C 177.033 177.033 176.491 0.542 RESID 174 (P): CA 62.986 62.986 64.789 -1.803 RESID 174 (P): CB 32.146 32.146 32.207 -0.061 RESID 175 (M): N 121.354 121.354 113.511 7.843 RESID 175 (M): HA 4.433 4.433 4.458 -0.025 RESID 175 (M): C 176.909 176.909 174.359 2.550 RESID 175 (M): CA 55.790 55.790 55.174 0.616 RESID 175 (M): CB 32.922 32.922 34.115 -1.193 RESID 175 (M): H 8.624 8.624 7.816 0.808 RESID 176 (G): N 109.774 109.774 109.052 0.722 RESID 176 (G): C 173.994 173.994 173.579 0.415 RESID 176 (G): CA 45.245 45.245 45.113 0.132 RESID 176 (G): H 8.521 8.521 7.912 0.609 RESID 177 (L): N 120.972 120.972 119.046 1.926 RESID 177 (L): HA 4.299 4.299 4.714 -0.415 RESID 177 (L): C 178.027 178.027 176.941 1.086 RESID 177 (L): CA 55.010 55.010 53.390 1.620 RESID 177 (L): CB 42.716 42.716 42.321 0.395 RESID 177 (L): H 8.188 8.188 7.951 0.237 RESID 178 (R): N 121.829 121.829 124.075 -2.246 RESID 178 (R): HA 3.932 3.932 4.179 -0.247 RESID 178 (R): C 175.675 175.675 175.886 -0.211 RESID 178 (R): CA 57.426 57.426 57.375 0.051 RESID 178 (R): CB 30.615 30.615 30.502 0.113 RESID 178 (R): H 8.676 8.676 8.941 -0.265 RESID 179 (Y): N 115.195 115.195 118.016 -2.821 RESID 179 (Y): HA 4.660 4.660 4.607 0.053 RESID 179 (Y): C 174.647 174.647 173.934 0.713 RESID 179 (Y): CA 56.794 56.794 56.679 0.115 RESID 179 (Y): CB 40.680 40.680 41.127 -0.447 RESID 179 (Y): H 7.149 7.149 7.567 -0.418 RESID 180 (K): N 118.411 118.411 126.504 -8.093 RESID 180 (K): HA 4.467 4.467 4.163 0.304 RESID 180 (K): C 177.159 177.159 175.128 2.031 RESID 180 (K): CA 56.282 56.282 56.486 -0.204 RESID 180 (K): CB 33.887 33.887 31.375 2.512 RESID 180 (K): H 8.749 8.749 8.055 0.694 RESID 181 (K): N 117.926 117.926 123.090 -5.164 RESID 181 (K): HA 5.144 5.144 4.806 0.338 RESID 181 (K): C 173.760 173.760 174.139 -0.379 RESID 181 (K): CA 54.499 54.499 56.129 -1.629 RESID 181 (K): CB 37.030 37.030 36.296 0.734 RESID 181 (K): H 7.934 7.934 8.228 -0.294 RESID 182 (A): N 121.012 121.012 127.073 -6.061 RESID 182 (A): HA 4.880 4.880 4.769 0.111 RESID 182 (A): C 175.287 175.287 174.987 0.300 RESID 182 (A): CA 49.657 49.657 50.574 -0.917 RESID 182 (A): CB 22.712 22.712 22.860 -0.148 RESID 182 (A): H 9.108 9.108 8.942 0.166 RESID 183 (N): N 120.384 120.384 119.167 1.217 RESID 183 (N): HA 4.865 4.865 4.941 -0.076 RESID 183 (N): C 174.306 174.306 174.969 -0.663 RESID 183 (N): CA 52.808 52.808 53.401 -0.593 RESID 183 (N): CB 37.769 37.769 38.577 -0.808 RESID 183 (N): H 9.303 9.303 8.353 0.950 RESID 184 (V): N 130.615 130.615 127.233 3.382 RESID 184 (V): HA 4.780 4.780 4.357 0.423 RESID 184 (V): C 174.479 174.479 175.703 -1.224 RESID 184 (V): CA 61.981 61.981 62.306 -0.325 RESID 184 (V): CB 32.983 32.983 32.060 0.923 RESID 184 (V): H 9.681 9.681 8.672 1.009 RESID 185 (T): N 125.106 125.106 125.152 -0.046 RESID 185 (T): HA 5.321 5.321 5.041 0.280 RESID 185 (T): C 173.324 173.324 173.460 -0.136 RESID 185 (T): CA 61.313 61.313 61.685 -0.373 RESID 185 (T): CB 71.082 71.082 69.889 1.192 RESID 185 (T): H 9.208 9.208 9.106 0.102 RESID 186 (H): N 130.325 130.325 126.878 3.447 RESID 186 (H): HA 4.313 4.313 5.106 -0.793 RESID 186 (H): C 175.745 175.745 174.419 1.326 RESID 186 (H): CA 54.197 54.197 54.096 0.101 RESID 186 (H): CB 31.902 31.902 31.050 0.852 RESID 186 (H): H 9.248 9.248 9.223 0.025 RESID 187 (P): HA 4.487 4.487 4.395 0.092 RESID 187 (P): C 177.240 177.240 178.105 -0.865 RESID 187 (P): CA 64.271 64.271 64.861 -0.590 RESID 187 (P): CB 31.891 31.891 32.003 -0.112 RESID 188 (T): N 114.479 114.479 113.636 0.843 RESID 188 (T): HA 4.510 4.510 4.138 0.372 RESID 188 (T): CA 63.550 63.550 65.628 -2.078 RESID 188 (T): CB 68.812 68.812 68.501 0.311 RESID 188 (T): H 8.812 8.812 8.514 0.298 RESID 189 (L): N 121.471 121.471 119.357 2.114 RESID 189 (L): HA 4.176 4.176 4.431 -0.255 RESID 189 (L): CA 55.220 55.220 55.147 0.073 RESID 189 (L): CB 42.949 42.949 42.524 0.425 RESID 189 (L): H 8.000 8.000 7.636 0.364 RESID 190 (N): N 114.729 114.729 116.845 -2.116 RESID 190 (N): HA 4.322 4.322 4.470 -0.148 RESID 190 (N): CA 54.349 54.349 54.293 0.056 RESID 190 (N): CB 36.868 36.868 37.510 -0.642 RESID 190 (N): H 8.439 8.439 8.127 0.312 RESID 191 (V): N 112.177 112.177 119.110 -6.933 RESID 191 (V): HA 4.657 4.657 4.542 0.115 RESID 191 (V): CA 59.835 59.835 60.740 -0.905 RESID 191 (V): CB 35.804 35.804 35.970 -0.166 RESID 191 (V): H 6.876 6.876 7.837 -0.961 RESID 192 (T): N 121.905 121.905 124.358 -2.453 RESID 192 (T): HA 5.592 5.592 5.214 0.378 RESID 192 (T): CA 61.990 61.990 61.191 0.799 RESID 192 (T): CB 70.701 70.701 69.870 0.831 RESID 192 (T): H 8.846 8.846 8.321 0.525 RESID 193 (V): N 123.840 123.840 127.020 -3.180 RESID 193 (V): HA 4.589 4.589 4.360 0.229 RESID 193 (V): C 174.017 174.017 174.379 -0.362 RESID 193 (V): CA 59.411 59.411 60.445 -1.034 RESID 193 (V): CB 35.872 35.872 34.870 1.002 RESID 193 (V): H 9.208 9.208 9.282 -0.074 RESID 194 (Q): N 124.177 124.177 127.431 -3.254 RESID 194 (Q): HA 5.346 5.346 4.670 0.676 RESID 194 (Q): C 175.635 175.635 174.834 0.801 RESID 194 (Q): CA 55.482 55.482 56.092 -0.610 RESID 194 (Q): CB 29.928 29.928 29.047 0.881 RESID 194 (Q): H 8.734 8.734 8.677 0.057 RESID 195 (L): N 125.422 125.422 127.034 -1.612 RESID 195 (L): HA 5.256 5.256 4.933 0.323 RESID 195 (L): C 174.002 174.002 174.200 -0.198 RESID 195 (L): CA 51.352 51.352 51.295 0.057 RESID 195 (L): CB 45.187 45.187 44.754 0.433 RESID 195 (L): H 9.093 9.093 8.878 0.215 RESID 196 (P): HA 4.778 4.778 4.717 0.061 RESID 196 (P): C 176.333 176.333 176.219 0.114 RESID 196 (P): CA 62.654 62.654 62.300 0.354 RESID 196 (P): CB 33.095 33.095 32.196 0.899 RESID 197 (I): N 122.038 122.038 121.799 0.239 RESID 197 (I): HA 4.103 4.103 3.910 0.193 RESID 197 (I): C 176.160 176.160 176.321 -0.161 RESID 197 (I): CA 62.084 62.084 61.035 1.049 RESID 197 (I): CB 39.113 39.113 38.280 0.833 RESID 197 (I): H 8.048 8.048 8.430 -0.382 RESID 198 (L): N 127.609 127.609 129.013 -1.404 RESID 198 (L): HA 4.469 4.469 4.153 0.316 RESID 198 (L): C 177.255 177.255 177.180 0.075 RESID 198 (L): CA 56.144 56.144 56.380 -0.236 RESID 198 (L): CB 43.788 43.788 41.633 2.155 RESID 198 (L): H 9.379 9.379 8.481 0.898 RESID 199 (S): N 110.208 110.208 109.261 0.947 RESID 199 (S): HA 4.608 4.608 4.651 -0.043 RESID 199 (S): C 172.068 172.068 172.089 -0.021 RESID 199 (S): CA 58.459 58.459 57.521 0.938 RESID 199 (S): CB 64.522 64.522 65.938 -1.416 RESID 199 (S): H 7.790 7.790 7.523 0.267 RESID 200 (V): N 119.417 119.417 118.815 0.602 RESID 200 (V): HA 4.461 4.461 4.698 -0.237 RESID 200 (V): C 175.181 175.181 175.085 0.096 RESID 200 (V): CA 61.961 61.961 60.636 1.325 RESID 200 (V): CB 34.174 34.174 34.212 -0.038 RESID 200 (V): H 8.801 8.801 8.315 0.486 RESID 201 (K): N 128.363 128.363 125.722 2.641 RESID 201 (K): HA 4.285 4.285 4.700 -0.415 RESID 201 (K): C 176.327 176.327 175.673 0.654 RESID 201 (K): CA 56.231 56.231 54.672 1.559 RESID 201 (K): CB 33.008 33.008 36.444 -3.437 RESID 201 (K): H 8.792 8.792 9.031 -0.239 RESID 202 (K): N 124.034 124.034 122.948 1.086 RESID 202 (K): HA 4.277 4.277 4.172 0.105 RESID 202 (K): C 175.309 175.309 175.999 -0.690 RESID 202 (K): CA 56.737 56.737 56.688 0.049 RESID 202 (K): CB 34.051 34.051 32.940 1.111 RESID 202 (K): H 8.459 8.459 8.556 -0.097 RESID 203 (N): N 124.113 124.113 122.420 1.693 RESID 203 (N): HA 5.122 5.122 4.777 0.345 RESID 203 (N): C 174.325 174.325 176.057 -1.732 RESID 203 (N): CA 50.724 50.724 51.659 -0.935 RESID 203 (N): CB 39.436 39.436 38.187 1.249 RESID 203 (N): H 8.807 8.807 8.342 0.465 RESID 204 (P): HA 4.338 4.338 4.283 0.055 RESID 204 (P): C 177.070 177.070 176.609 0.461 RESID 204 (P): CA 64.056 64.056 64.228 -0.172 RESID 204 (P): CB 32.210 32.210 31.501 0.709 RESID 205 (S): N 113.405 113.405 111.163 2.242 RESID 205 (S): HA 4.409 4.409 4.285 0.124 RESID 205 (S): C 173.886 173.886 174.643 -0.757 RESID 205 (S): CA 59.106 59.106 59.373 -0.267 RESID 205 (S): CB 63.490 63.490 61.252 2.238 RESID 205 (S): H 8.208 8.208 8.356 -0.148 RESID 206 (N): N 119.676 119.676 118.252 1.424 RESID 206 (N): HA 4.991 4.991 4.675 0.316 RESID 206 (N): C 173.507 173.507 174.914 -1.407 RESID 206 (N): CB 39.013 39.013 37.665 1.348 RESID 206 (N): H 7.858 7.858 8.609 -0.751 RESID 207 (P): HA 4.468 4.468 4.407 0.061 RESID 207 (P): C 177.593 177.593 176.118 1.475 RESID 207 (P): CA 64.074 64.074 63.759 0.315 RESID 207 (P): CB 32.192 32.192 31.984 0.208 RESID 208 (L): N 119.718 119.718 119.639 0.079 RESID 208 (L): HA 4.249 4.249 4.502 -0.253 RESID 208 (L): C 177.857 177.857 174.526 3.331 RESID 208 (L): CA 56.117 56.117 54.223 1.894 RESID 208 (L): CB 41.737 41.737 42.949 -1.212 RESID 208 (L): H 8.262 8.262 7.637 0.625 RESID 209 (Y): N 118.906 118.906 121.395 -2.489 RESID 209 (Y): HA 4.579 4.579 4.880 -0.301 RESID 209 (Y): C 176.746 176.746 175.592 1.154 RESID 209 (Y): CB 37.843 37.843 38.050 -0.207 RESID 209 (Y): H 7.898 7.898 8.010 -0.112 RESID 210 (T): N 115.113 115.113 110.915 4.198 RESID 210 (T): HA 4.513 4.513 4.059 0.454 RESID 210 (T): C 175.002 175.002 175.750 -0.748 RESID 210 (T): CA 63.531 63.531 63.937 -0.406 RESID 210 (T): CB 69.387 69.387 68.732 0.655 RESID 210 (T): H 7.913 7.913 7.722 0.191 RESID 211 (Q): N 121.898 121.898 117.495 4.403 RESID 211 (Q): HA 4.259 4.259 3.861 0.398 RESID 211 (Q): C 176.295 176.295 177.309 -1.014 RESID 211 (Q): CA 56.469 56.469 58.431 -1.962 RESID 211 (Q): CB 29.197 29.197 27.282 1.915 RESID 211 (Q): H 8.260 8.260 8.451 -0.191 RESID 212 (L): N 120.746 120.746 116.178 4.568 RESID 212 (L): HA 4.304 4.304 4.333 -0.029 RESID 212 (L): C 177.850 177.850 177.493 0.357 RESID 212 (L): CA 55.182 55.182 56.898 -1.716 RESID 212 (L): CB 42.721 42.721 41.251 1.470 RESID 212 (L): H 8.188 8.188 8.367 -0.179 RESID 213 (G): N 109.048 109.048 105.999 3.049 RESID 213 (G): C 173.603 173.603 174.063 -0.460 RESID 213 (G): CA 45.704 45.704 44.442 1.262 RESID 213 (G): H 8.403 8.403 7.755 0.648 RESID 214 (V): N 118.773 118.773 118.531 0.242 RESID 214 (V): HA 4.072 4.072 3.654 0.418 RESID 214 (V): C 175.476 175.476 174.899 0.577 RESID 214 (V): CA 62.328 62.328 62.981 -0.653 RESID 214 (V): CB 32.775 32.775 31.599 1.176 RESID 214 (V): H 7.664 7.664 7.578 0.086 RESID 215 (L): N 125.164 125.164 122.066 3.098 RESID 215 (L): HA 4.501 4.501 4.765 -0.264 RESID 215 (L): C 175.367 175.367 176.841 -1.474 RESID 215 (L): CA 54.124 54.124 54.441 -0.317 RESID 215 (L): CB 41.988 41.988 42.835 -0.847 RESID 215 (L): H 8.596 8.596 8.033 0.563 RESID 216 (T): N 111.230 111.230 108.528 2.702 RESID 216 (T): HA 4.747 4.747 4.551 0.196 RESID 216 (T): C 174.661 174.661 174.146 0.515 RESID 216 (T): CA 59.046 59.046 59.767 -0.720 RESID 216 (T): CB 72.100 72.100 71.102 0.998 RESID 216 (T): H 7.301 7.301 7.879 -0.578 RESID 217 (K): N 125.488 125.488 120.683 4.805 RESID 217 (K): HA 3.919 3.919 3.934 -0.015 RESID 217 (K): C 177.698 177.698 177.701 -0.003 RESID 217 (K): CA 59.931 59.931 57.252 2.679 RESID 217 (K): CB 32.341 32.341 32.178 0.163 RESID 217 (K): H 9.199 9.199 8.270 0.929 RESID 218 (G): N 115.540 115.540 110.865 4.675 RESID 218 (G): C 174.609 174.609 174.401 0.208 RESID 218 (G): CA 44.893 44.893 44.597 0.296 RESID 218 (G): H 8.911 8.911 9.085 -0.174 RESID 219 (T): N 119.730 119.730 118.030 1.700 RESID 219 (T): HA 4.214 4.214 4.266 -0.052 RESID 219 (T): C 172.870 172.870 173.867 -0.997 RESID 219 (T): CA 65.228 65.228 63.608 1.620 RESID 219 (T): CB 69.773 69.773 69.556 0.216 RESID 219 (T): H 8.284 8.284 7.385 0.899 RESID 220 (I): N 127.765 127.765 126.332 1.433 RESID 220 (I): HA 5.078 5.078 4.646 0.432 RESID 220 (I): C 175.269 175.269 175.224 0.045 RESID 220 (I): CA 59.781 59.781 59.794 -0.013 RESID 220 (I): CB 37.135 37.135 36.999 0.136 RESID 220 (I): H 9.105 9.105 8.037 1.068 RESID 221 (I): N 119.664 119.664 122.145 -2.481 RESID 221 (I): HA 5.130 5.130 5.101 0.029 RESID 221 (I): C 173.366 173.366 174.303 -0.937 RESID 221 (I): CA 58.756 58.756 58.739 0.017 RESID 221 (I): CB 41.040 41.040 42.506 -1.466 RESID 221 (I): H 9.396 9.396 9.378 0.018 RESID 222 (E): N 124.036 124.036 122.125 1.911 RESID 222 (E): HA 5.224 5.224 5.057 0.167 RESID 222 (E): C 176.422 176.422 175.624 0.798 RESID 222 (E): CA 53.934 53.934 54.885 -0.951 RESID 222 (E): CB 31.947 31.947 31.416 0.530 RESID 222 (E): H 8.925 8.925 8.827 0.098 RESID 223 (V): N 120.364 120.364 118.714 1.650 RESID 223 (V): HA 5.241 5.241 4.571 0.670 RESID 223 (V): C 174.299 174.299 173.897 0.402 RESID 223 (V): CA 58.105 58.105 58.804 -0.699 RESID 223 (V): CB 34.749 34.749 35.010 -0.261 RESID 223 (V): H 9.263 9.263 8.899 0.364 RESID 224 (N): N 117.075 117.075 120.410 -3.335 RESID 224 (N): HA 4.823 4.823 4.897 -0.074 RESID 224 (N): C 175.775 175.775 175.432 0.343 RESID 224 (N): CA 51.676 51.676 51.879 -0.203 RESID 224 (N): CB 38.253 38.253 39.169 -0.916 RESID 224 (N): H 8.145 8.145 8.964 -0.819 RESID 225 (V): N 118.114 118.114 128.208 -10.094 RESID 225 (V): HA 4.208 4.208 4.090 0.118 RESID 225 (V): C 176.503 176.503 174.190 2.313 RESID 225 (V): CA 61.270 61.270 63.599 -2.329 RESID 225 (V): CB 31.535 31.535 29.666 1.869 RESID 225 (V): H 8.061 8.061 8.639 -0.578 RESID 226 (S): N 117.767 117.767 119.567 -1.800 RESID 226 (S): HA 4.106 4.106 4.469 -0.363 RESID 226 (S): CB 63.326 63.326 63.616 -0.290 RESID 226 (S): H 8.288 8.288 8.528 -0.240 RESID 227 (D): HA 4.592 4.592 4.547 0.045 RESID 227 (D): C 176.461 176.461 177.715 -1.254 RESID 227 (D): CA 54.798 54.798 56.287 -1.489 RESID 227 (D): CB 40.675 40.675 40.857 -0.182 RESID 227 (D): H 8.328 8.328 7.965 0.363 RESID 228 (L): N 120.955 120.955 119.287 1.668 RESID 228 (L): HA 4.067 4.067 4.094 -0.027 RESID 228 (L): C 178.213 178.213 178.280 -0.067 RESID 228 (L): CA 55.586 55.586 56.497 -0.911 RESID 228 (L): CB 41.627 41.627 42.169 -0.542 RESID 228 (L): H 7.899 7.899 7.945 -0.046 RESID 229 (G): N 107.780 107.780 106.594 1.186 RESID 229 (G): C 173.938 173.938 175.179 -1.241 RESID 229 (G): CA 45.781 45.781 45.964 -0.183 RESID 229 (G): H 8.260 8.260 7.990 0.270 RESID 230 (I): N 119.892 119.892 114.892 5.000 RESID 230 (I): HA 4.195 4.195 4.330 -0.135 RESID 230 (I): C 176.126 176.126 175.829 0.297 RESID 230 (I): CA 61.273 61.273 60.567 0.706 RESID 230 (I): CB 39.055 39.055 38.330 0.725 RESID 230 (I): H 8.002 8.002 7.571 0.431 RESID 231 (V): N 124.417 124.417 120.123 4.294 RESID 231 (V): HA 4.128 4.128 3.749 0.379 RESID 231 (V): C 176.584 176.584 175.045 1.539 RESID 231 (V): CA 63.079 63.079 62.292 0.787 RESID 231 (V): CB 32.462 32.462 30.715 1.747 RESID 231 (V): H 8.356 8.356 7.842 0.514 RESID 232 (T): N 117.583 117.583 122.385 -4.802 RESID 232 (T): HA 4.448 4.448 4.294 0.154 RESID 232 (T): C 175.049 175.049 174.987 0.062 RESID 232 (T): CA 61.668 61.668 62.464 -0.796 RESID 232 (T): CB 70.458 70.458 68.518 1.940 RESID 232 (T): H 8.227 8.227 8.301 -0.074 RESID 233 (A): N 124.447 124.447 130.577 -6.130 RESID 233 (A): HA 4.307 4.307 3.856 0.451 RESID 233 (A): C 178.159 178.159 177.220 0.939 RESID 233 (A): CA 53.632 53.632 52.643 0.989 RESID 233 (A): CB 18.917 18.917 17.066 1.851 RESID 233 (A): H 8.526 8.526 8.843 -0.317 RESID 234 (S): N 112.507 112.507 111.104 1.403 RESID 234 (S): HA 4.428 4.428 3.964 0.464 RESID 234 (S): C 175.019 175.019 175.089 -0.070 RESID 234 (S): CA 58.865 58.865 58.888 -0.023 RESID 234 (S): CB 63.512 63.512 62.411 1.101 RESID 234 (S): H 8.218 8.218 8.853 -0.635 RESID 235 (G): N 110.835 110.835 107.552 3.283 RESID 235 (G): C 173.963 173.963 175.454 -1.491 RESID 235 (G): CA 45.331 45.331 45.592 -0.261 RESID 235 (G): H 8.220 8.220 8.132 0.088 RESID 236 (K): N 120.718 120.718 120.631 0.087 RESID 236 (K): HA 4.459 4.459 4.087 0.372 RESID 236 (K): C 176.376 176.376 176.825 -0.449 RESID 236 (K): CA 56.306 56.306 58.426 -2.120 RESID 236 (K): CB 33.055 33.055 32.466 0.589 RESID 236 (K): H 8.236 8.236 7.741 0.495 RESID 237 (I): N 121.996 121.996 111.065 10.931 RESID 237 (I): HA 4.260 4.260 3.099 1.161 RESID 237 (I): C 175.363 175.363 174.215 1.148 RESID 237 (I): CA 60.337 60.337 58.284 2.053 RESID 237 (I): CB 38.979 38.979 37.186 1.793 RESID 237 (I): H 8.219 8.219 7.277 0.942 RESID 238 (A): N 128.866 128.866 124.961 3.905 RESID 238 (A): HA 4.551 4.551 4.391 0.160 RESID 238 (A): C 178.539 178.539 176.398 2.141 RESID 238 (A): CA 52.152 52.152 51.698 0.454 RESID 238 (A): CB 19.485 19.485 18.939 0.546 RESID 238 (A): H 8.666 8.666 6.889 1.777 RESID 239 (W): N 125.192 125.192 122.672 2.520 RESID 239 (W): HA 4.553 4.553 4.773 -0.220 RESID 239 (W): C 176.067 176.067 175.298 0.769 RESID 239 (W): CA 58.255 58.255 55.501 2.754 RESID 239 (W): CB 29.110 29.110 32.462 -3.352 RESID 239 (W): H 8.919 8.919 7.713 1.206 RESID 240 (G): N 110.297 110.297 109.455 0.842 RESID 240 (G): CA 44.765 44.765 44.927 -0.162 RESID 240 (G): H 7.861 7.861 8.715 -0.854 RESID 241 (R): HA 5.449 5.449 4.786 0.663 RESID 242 (Y): N 115.177 115.177 118.703 -3.526 RESID 242 (Y): HA 5.856 5.856 5.431 0.425 RESID 242 (Y): C 175.079 175.079 175.159 -0.080 RESID 242 (Y): CA 56.324 56.324 57.443 -1.119 RESID 242 (Y): CB 41.276 41.276 40.599 0.677 RESID 242 (Y): H 7.157 7.157 8.800 -1.643 RESID 243 (A): N 123.753 123.753 123.524 0.229 RESID 243 (A): HA 5.180 5.180 5.085 0.095 RESID 243 (A): C 173.394 173.394 175.190 -1.796 RESID 243 (A): CA 50.169 50.169 50.075 0.094 RESID 243 (A): CB 24.353 24.353 22.903 1.450 RESID 243 (A): H 9.561 9.561 9.238 0.323 RESID 244 (Q): N 121.500 121.500 118.980 2.520 RESID 244 (Q): HA 5.176 5.176 5.590 -0.414 RESID 244 (Q): C 175.512 175.512 175.873 -0.361 RESID 244 (Q): CA 53.952 53.952 53.379 0.573 RESID 244 (Q): CB 32.242 32.242 32.342 -0.099 RESID 244 (Q): H 9.210 9.210 8.793 0.417 RESID 245 (I): N 127.583 127.583 125.594 1.989 RESID 245 (I): HA 4.438 4.438 4.194 0.244 RESID 245 (I): C 178.905 178.905 175.216 3.689 RESID 245 (I): CA 64.004 64.004 61.983 2.021 RESID 245 (I): CB 37.597 37.597 38.522 -0.925 RESID 245 (I): H 9.191 9.191 9.030 0.161 RESID 246 (T): N 120.784 120.784 123.702 -2.918 RESID 246 (T): HA 4.449 4.449 4.623 -0.174 RESID 246 (T): C 173.716 173.716 173.023 0.693 RESID 246 (T): CA 61.873 61.873 59.629 2.244 RESID 246 (T): CB 70.087 70.087 68.903 1.184 RESID 246 (T): H 9.423 9.423 8.854 0.569 RESID 247 (N): N 125.130 125.130 126.773 -1.643 RESID 247 (N): HA 5.081 5.081 4.603 0.478 RESID 247 (N): C 170.873 170.873 174.098 -3.225 RESID 247 (N): CA 51.058 51.058 52.918 -1.860 RESID 247 (N): CB 39.295 39.295 38.138 1.157 RESID 247 (N): H 8.137 8.137 8.593 -0.456 RESID 248 (N): N 113.422 113.422 120.776 -7.354 RESID 248 (N): HA 5.454 5.454 5.180 0.274 RESID 248 (N): C 173.800 173.800 173.677 0.123 RESID 248 (N): CA 50.069 50.069 50.903 -0.834 RESID 248 (N): CB 39.193 39.193 38.743 0.450 RESID 248 (N): H 8.056 8.056 7.865 0.191 RESID 249 (P): HA 4.409 4.409 4.471 -0.062 RESID 249 (P): C 177.834 177.834 177.776 0.058 RESID 249 (P): CA 65.750 65.750 64.625 1.125 RESID 249 (P): CB 32.889 32.889 31.964 0.925 RESID 250 (E): N 115.320 115.320 118.483 -3.163 RESID 250 (E): HA 4.202 4.202 4.083 0.119 RESID 250 (E): C 177.711 177.711 177.000 0.711 RESID 250 (E): CA 58.733 58.733 59.180 -0.447 RESID 250 (E): CB 29.012 29.012 28.601 0.411 RESID 250 (E): H 9.024 9.024 8.859 0.165 RESID 251 (N): N 115.277 115.277 115.766 -0.489 RESID 251 (N): HA 4.824 4.824 4.767 0.057 RESID 251 (N): C 176.589 176.589 176.238 0.351 RESID 251 (N): CA 54.412 54.412 53.718 0.694 RESID 251 (N): CB 40.176 40.176 38.317 1.859 RESID 251 (N): H 7.607 7.607 7.714 -0.107 RESID 252 (D): N 117.480 117.480 119.299 -1.819 RESID 252 (D): HA 4.624 4.624 4.617 0.007 RESID 252 (D): C 177.836 177.836 177.465 0.371 RESID 252 (D): CA 55.792 55.792 54.952 0.840 RESID 252 (D): CB 42.149 42.149 41.728 0.421 RESID 252 (D): H 8.071 8.071 7.990 0.081 RESID 253 (G): N 108.124 108.124 105.958 2.166 RESID 253 (G): C 172.696 172.696 173.914 -1.218 RESID 253 (G): CA 46.109 46.109 44.803 1.306 RESID 253 (G): H 8.532 8.532 8.065 0.467 RESID 254 (C): N 110.686 110.686 117.712 -7.026 RESID 254 (C): HA 4.377 4.377 4.712 -0.335 RESID 254 (C): C 171.564 171.564 172.881 -1.317 RESID 254 (C): CA 54.893 54.893 57.283 -2.390 RESID 254 (C): CB 29.976 29.976 29.541 0.435 RESID 254 (C): H 7.396 7.396 7.456 -0.060 RESID 255 (V): N 120.342 120.342 123.273 -2.931 RESID 255 (V): HA 4.073 4.073 4.100 -0.027 RESID 255 (V): C 173.260 173.260 174.703 -1.443 RESID 255 (V): CA 62.205 62.205 62.756 -0.551 RESID 255 (V): CB 33.342 33.342 31.640 1.702 RESID 255 (V): H 9.075 9.075 8.597 0.478 RESID 256 (N): N 125.659 125.659 126.349 -0.690 RESID 256 (N): HA 5.524 5.524 5.190 0.334 RESID 256 (N): C 174.084 174.084 173.438 0.646 RESID 256 (N): CA 50.789 50.789 51.711 -0.922 RESID 256 (N): CB 39.608 39.608 42.480 -2.872 RESID 256 (N): H 8.588 8.588 8.007 0.581 RESID 257 (A): N 123.453 123.453 123.023 0.430 RESID 257 (A): HA 5.336 5.336 5.025 0.311 RESID 257 (A): C 173.777 173.777 174.703 -0.926 RESID 257 (A): CA 50.698 50.698 50.237 0.461 RESID 257 (A): CB 24.179 24.179 22.843 1.336 RESID 257 (A): H 8.966 8.966 9.110 -0.144 RESID 258 (V): N 120.758 120.758 122.609 -1.851 RESID 258 (V): HA 5.036 5.036 4.901 0.135 RESID 258 (V): CA 58.376 58.376 59.734 -1.359 RESID 258 (V): CB 34.600 34.600 35.998 -1.398 RESID 258 (V): H 8.959 8.959 8.860 0.099 RESID 259 (L): N 130.103 130.103 129.930 0.173 RESID 259 (L): HA 3.949 3.949 4.651 -0.702 RESID 259 (L): C 176.255 176.255 175.379 0.876 RESID 259 (L): CA 55.787 55.787 53.612 2.175 RESID 259 (L): CB 44.138 44.138 43.905 0.233 RESID 259 (L): H 8.540 8.540 7.794 0.746 RESID 260 (L): N 125.895 125.895 126.759 -0.864 RESID 260 (L): HA 4.384 4.384 4.821 -0.437 RESID 260 (L): C 176.602 176.602 175.778 0.824 RESID 260 (L): CA 55.241 55.241 54.054 1.187 RESID 260 (L): CB 40.474 40.474 42.581 -2.107 RESID 260 (L): H 8.361 8.361 7.943 0.418 N HA C CA CB H RESID 170 (R): 5.190 -0.162 -0.191 0.768 1.518 0.008 RESID 171 (F): -0.974 0.074 1.253 0.162 -0.401 0.790 RESID 172 (I): -4.538 0.057 0.156 -0.013 0.695 0.291 RESID 173 (R): -0.900 -0.106 -0.453 0.552 0.256 0.014 RESID 174 (P): ----- 0.183 0.542 -1.803 -0.061 ----- RESID 175 (M): 7.843 -0.025 2.550 0.616 -1.193 0.808 RESID 176 (G): 0.722 ----- 0.415 0.132 ----- 0.609 RESID 177 (L): 1.926 -0.415 1.086 1.620 0.395 0.237 RESID 178 (R): -2.246 -0.247 -0.211 0.051 0.113 -0.265 RESID 179 (Y): -2.821 0.053 0.713 0.115 -0.447 -0.418 RESID 180 (K): -8.093 0.304 2.031 -0.204 2.512 0.694 RESID 181 (K): -5.164 0.338 -0.379 -1.629 0.734 -0.294 RESID 182 (A): -6.061 0.111 0.300 -0.917 -0.148 0.166 RESID 183 (N): 1.217 -0.076 -0.663 -0.593 -0.808 0.950 RESID 184 (V): 3.382 0.423 -1.224 -0.325 0.923 1.009 RESID 185 (T): -0.046 0.280 -0.136 -0.373 1.192 0.102 RESID 186 (H): 3.447 -0.793 1.326 0.101 0.852 0.025 RESID 187 (P): ----- 0.092 -0.865 -0.590 -0.112 ----- RESID 188 (T): 0.843 0.372 ----- -2.078 0.311 0.298 RESID 189 (L): 2.114 -0.255 ----- 0.073 0.425 0.364 RESID 190 (N): -2.116 -0.148 ----- 0.056 -0.642 0.312 RESID 191 (V): -6.933 0.115 ----- -0.905 -0.166 -0.961 RESID 192 (T): -2.453 0.378 ----- 0.799 0.831 0.525 RESID 193 (V): -3.180 0.229 -0.362 -1.034 1.002 -0.074 RESID 194 (Q): -3.254 0.676 0.801 -0.610 0.881 0.057 RESID 195 (L): -1.612 0.323 -0.198 0.057 0.433 0.215 RESID 196 (P): ----- 0.061 0.114 0.354 0.899 ----- RESID 197 (I): 0.239 0.193 -0.161 1.049 0.833 -0.382 RESID 198 (L): -1.404 0.316 0.075 -0.236 2.155 0.898 RESID 199 (S): 0.947 -0.043 -0.021 0.938 -1.416 0.267 RESID 200 (V): 0.602 -0.237 0.096 1.325 -0.038 0.486 RESID 201 (K): 2.641 -0.415 0.654 1.559 -3.437 -0.239 RESID 202 (K): 1.086 0.105 -0.690 0.049 1.111 -0.097 RESID 203 (N): 1.693 0.345 -1.732 -0.935 1.249 0.465 RESID 204 (P): ----- 0.055 0.461 -0.172 0.709 ----- RESID 205 (S): 2.242 0.124 -0.757 -0.267 2.238 -0.148 RESID 206 (N): 1.424 0.316 -1.407 ----- 1.348 -0.751 RESID 207 (P): ----- 0.061 1.475 0.315 0.208 ----- RESID 208 (L): 0.079 -0.253 3.331 1.894 -1.212 0.625 RESID 209 (Y): -2.489 -0.301 1.154 ----- -0.207 -0.112 RESID 210 (T): 4.198 0.454 -0.748 -0.406 0.655 0.191 RESID 211 (Q): 4.403 0.398 -1.014 -1.962 1.915 -0.191 RESID 212 (L): 4.568 -0.029 0.357 -1.716 1.470 -0.179 RESID 213 (G): 3.049 ----- -0.460 1.262 ----- 0.648 RESID 214 (V): 0.242 0.418 0.577 -0.653 1.176 0.086 RESID 215 (L): 3.098 -0.264 -1.474 -0.317 -0.847 0.563 RESID 216 (T): 2.702 0.196 0.515 -0.720 0.998 -0.578 RESID 217 (K): 4.805 -0.015 -0.003 2.679 0.163 0.929 RESID 218 (G): 4.675 ----- 0.208 0.296 ----- -0.174 RESID 219 (T): 1.700 -0.052 -0.997 1.620 0.216 0.899 RESID 220 (I): 1.433 0.432 0.045 -0.013 0.136 1.068 RESID 221 (I): -2.481 0.029 -0.937 0.017 -1.466 0.018 RESID 222 (E): 1.911 0.167 0.798 -0.951 0.530 0.098 RESID 223 (V): 1.650 0.670 0.402 -0.699 -0.261 0.364 RESID 224 (N): -3.335 -0.074 0.343 -0.203 -0.916 -0.819 RESID 225 (V): -10.094 0.118 2.313 -2.329 1.869 -0.578 RESID 226 (S): -1.800 -0.363 ----- ----- -0.290 -0.240 RESID 227 (D): ----- 0.045 -1.254 -1.489 -0.182 0.363 RESID 228 (L): 1.668 -0.027 -0.067 -0.911 -0.542 -0.046 RESID 229 (G): 1.186 ----- -1.241 -0.183 ----- 0.270 RESID 230 (I): 5.000 -0.135 0.297 0.706 0.725 0.431 RESID 231 (V): 4.294 0.379 1.539 0.787 1.747 0.514 RESID 232 (T): -4.802 0.154 0.062 -0.796 1.940 -0.074 RESID 233 (A): -6.130 0.451 0.939 0.989 1.851 -0.317 RESID 234 (S): 1.403 0.464 -0.070 -0.023 1.101 -0.635 RESID 235 (G): 3.283 ----- -1.491 -0.261 ----- 0.088 RESID 236 (K): 0.087 0.372 -0.449 -2.120 0.589 0.495 RESID 237 (I): 10.931 1.161 1.148 2.053 1.793 0.942 RESID 238 (A): 3.905 0.160 2.141 0.454 0.546 1.777 RESID 239 (W): 2.520 -0.220 0.769 2.754 -3.352 1.206 RESID 240 (G): 0.842 ----- ----- -0.162 ----- -0.854 RESID 241 (R): ----- 0.663 ----- ----- ----- ----- RESID 242 (Y): -3.526 0.425 -0.080 -1.119 0.677 -1.643 RESID 243 (A): 0.229 0.095 -1.796 0.094 1.450 0.323 RESID 244 (Q): 2.520 -0.414 -0.361 0.573 -0.099 0.417 RESID 245 (I): 1.989 0.244 3.689 2.021 -0.925 0.161 RESID 246 (T): -2.918 -0.174 0.693 2.244 1.184 0.569 RESID 247 (N): -1.643 0.478 -3.225 -1.860 1.157 -0.456 RESID 248 (N): -7.354 0.274 0.123 -0.834 0.450 0.191 RESID 249 (P): ----- -0.062 0.058 1.125 0.925 ----- RESID 250 (E): -3.163 0.119 0.711 -0.447 0.411 0.165 RESID 251 (N): -0.489 0.057 0.351 0.694 1.859 -0.107 RESID 252 (D): -1.819 0.007 0.371 0.840 0.421 0.081 RESID 253 (G): 2.166 ----- -1.218 1.306 ----- 0.467 RESID 254 (C): -7.026 -0.335 -1.317 -2.390 0.435 -0.060 RESID 255 (V): -2.931 -0.027 -1.443 -0.551 1.702 0.478 RESID 256 (N): -0.690 0.334 0.646 -0.922 -2.872 0.581 RESID 257 (A): 0.430 0.311 -0.926 0.461 1.336 -0.144 RESID 258 (V): -1.851 0.135 ----- -1.359 -1.398 0.099 RESID 259 (L): 0.173 -0.702 0.876 2.175 0.233 0.746 RESID 260 (L): -0.864 -0.437 0.824 1.187 -2.107 0.418 DATA CS_STAT_INFO N RMS: 3.605 ppm Count: 84 Average Difference: -0.010 +/- 3.627 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 99 Average Difference: -0.111 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.147 ppm Count: 83 Average Difference: -0.092 +/- 1.150 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 88 Average Difference: 0.019 +/- 1.171 ppm DATA CS_STAT_INFO CB RMS: 1.220 ppm Count: 84 Average Difference: -0.364 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 85 Average Difference: -0.169 +/- 0.543 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 169 (E): N 123.017 123.017 121.582 1.435 RESID 169 (E): HA 4.218 4.218 3.987 0.231 RESID 169 (E): C 175.857 175.857 175.217 0.640 RESID 169 (E): CA 56.438 56.438 56.437 0.001 RESID 169 (E): CB 30.555 30.555 29.480 1.075 RESID 169 (E): H 8.234 8.234 8.455 -0.221 RESID 170 (R): N 121.590 121.590 119.913 1.677 RESID 170 (R): HA 4.221 4.221 4.201 0.020 RESID 170 (R): C 175.632 175.632 176.595 -0.963 RESID 170 (R): CA 56.653 56.653 55.365 1.288 RESID 170 (R): CB 30.939 30.939 30.609 0.330 RESID 170 (R): H 8.360 8.360 7.803 0.557 RESID 171 (F): N 121.537 121.537 122.178 -0.641 RESID 171 (F): HA 4.692 4.692 4.377 0.315 RESID 171 (F): C 175.340 175.340 176.407 -1.067 RESID 171 (F): CA 57.515 57.515 59.200 -1.685 RESID 171 (F): CB 39.733 39.733 39.437 0.296 RESID 171 (F): H 8.364 8.364 8.556 -0.192 RESID 172 (I): N 123.567 123.567 126.132 -2.565 RESID 172 (I): HA 4.175 4.175 4.310 -0.135 RESID 172 (I): C 175.368 175.368 175.196 0.172 RESID 172 (I): CA 60.437 60.437 60.553 -0.116 RESID 172 (I): CB 39.111 39.111 38.924 0.187 RESID 172 (I): H 8.357 8.357 8.264 0.093 RESID 173 (R): N 126.630 126.630 126.527 0.103 RESID 173 (R): HA 4.540 4.540 4.147 0.393 RESID 173 (R): C 174.024 174.024 174.600 -0.576 RESID 173 (R): CA 54.026 54.026 56.258 -2.232 RESID 173 (R): CB 30.177 30.177 29.120 1.056 RESID 173 (R): H 8.497 8.497 8.744 -0.247 RESID 174 (P): HA 4.432 4.432 4.385 0.047 RESID 174 (P): C 177.033 177.033 177.247 -0.214 RESID 174 (P): CA 62.986 62.986 65.006 -2.020 RESID 174 (P): CB 32.146 32.146 32.065 0.082 RESID 175 (M): N 121.354 121.354 115.798 5.556 RESID 175 (M): HA 4.433 4.433 4.640 -0.207 RESID 175 (M): C 176.909 176.909 175.160 1.749 RESID 175 (M): CA 55.790 55.790 55.013 0.777 RESID 175 (M): CB 32.922 32.922 33.492 -0.570 RESID 175 (M): H 8.624 8.624 7.950 0.674 RESID 176 (G): N 109.774 109.774 108.414 1.360 RESID 176 (G): C 173.994 173.994 174.228 -0.234 RESID 176 (G): CA 45.245 45.245 45.922 -0.677 RESID 176 (G): H 8.521 8.521 8.347 0.174 RESID 177 (L): N 120.972 120.972 115.672 5.300 RESID 177 (L): HA 4.299 4.299 4.718 -0.419 RESID 177 (L): C 178.027 178.027 176.619 1.408 RESID 177 (L): CA 55.010 55.010 53.576 1.434 RESID 177 (L): CB 42.716 42.716 42.721 -0.005 RESID 177 (L): H 8.188 8.188 7.422 0.766 RESID 178 (R): N 121.829 121.829 115.649 6.180 RESID 178 (R): HA 3.932 3.932 3.920 0.012 RESID 178 (R): C 175.675 175.675 175.663 0.012 RESID 178 (R): CA 57.426 57.426 57.501 -0.075 RESID 178 (R): CB 30.615 30.615 29.695 0.920 RESID 178 (R): H 8.676 8.676 8.325 0.351 RESID 179 (Y): N 115.195 115.195 119.749 -4.554 RESID 179 (Y): HA 4.660 4.660 4.509 0.151 RESID 179 (Y): C 174.647 174.647 175.349 -0.702 RESID 179 (Y): CA 56.794 56.794 58.029 -1.235 RESID 179 (Y): CB 40.680 40.680 39.152 1.528 RESID 179 (Y): H 7.149 7.149 7.748 -0.599 RESID 180 (K): N 118.411 118.411 117.175 1.236 RESID 180 (K): HA 4.467 4.467 3.990 0.477 RESID 180 (K): C 177.159 177.159 175.104 2.055 RESID 180 (K): CA 56.282 56.282 57.111 -0.829 RESID 180 (K): CB 33.887 33.887 30.450 3.437 RESID 180 (K): H 8.749 8.749 8.821 -0.072 RESID 181 (K): N 117.926 117.926 118.426 -0.500 RESID 181 (K): HA 5.144 5.144 4.600 0.544 RESID 181 (K): C 173.760 173.760 174.772 -1.012 RESID 181 (K): CA 54.499 54.499 54.906 -0.407 RESID 181 (K): CB 37.030 37.030 35.236 1.794 RESID 181 (K): H 7.934 7.934 7.990 -0.056 RESID 182 (A): N 121.012 121.012 127.527 -6.515 RESID 182 (A): HA 4.880 4.880 4.745 0.135 RESID 182 (A): C 175.287 175.287 175.041 0.246 RESID 182 (A): CA 49.657 49.657 50.471 -0.814 RESID 182 (A): CB 22.712 22.712 22.804 -0.092 RESID 182 (A): H 9.108 9.108 8.862 0.246 RESID 183 (N): N 120.384 120.384 119.073 1.311 RESID 183 (N): HA 4.865 4.865 4.887 -0.022 RESID 183 (N): C 174.306 174.306 174.509 -0.203 RESID 183 (N): CA 52.808 52.808 52.241 0.567 RESID 183 (N): CB 37.769 37.769 38.836 -1.067 RESID 183 (N): H 9.303 9.303 8.444 0.859 RESID 184 (V): N 130.615 130.615 129.023 1.592 RESID 184 (V): HA 4.780 4.780 4.362 0.418 RESID 184 (V): C 174.479 174.479 175.184 -0.705 RESID 184 (V): CA 61.981 61.981 61.822 0.159 RESID 184 (V): CB 32.983 32.983 32.525 0.458 RESID 184 (V): H 9.681 9.681 8.821 0.860 RESID 185 (T): N 125.106 125.106 124.781 0.325 RESID 185 (T): HA 5.321 5.321 4.973 0.348 RESID 185 (T): C 173.324 173.324 173.363 -0.039 RESID 185 (T): CA 61.313 61.313 61.683 -0.370 RESID 185 (T): CB 71.082 71.082 70.043 1.038 RESID 185 (T): H 9.208 9.208 9.017 0.191 RESID 186 (H): N 130.325 130.325 127.285 3.040 RESID 186 (H): HA 4.313 4.313 4.962 -0.649 RESID 186 (H): C 175.745 175.745 174.056 1.689 RESID 186 (H): CA 54.197 54.197 53.799 0.398 RESID 186 (H): CB 31.902 31.902 30.329 1.573 RESID 186 (H): H 9.248 9.248 9.310 -0.062 RESID 187 (P): HA 4.487 4.487 4.387 0.100 RESID 187 (P): C 177.240 177.240 177.692 -0.452 RESID 187 (P): CA 64.271 64.271 65.091 -0.820 RESID 187 (P): CB 31.891 31.891 31.969 -0.078 RESID 188 (T): N 114.479 114.479 113.613 0.866 RESID 188 (T): HA 4.510 4.510 4.119 0.391 RESID 188 (T): CA 63.550 63.550 65.383 -1.833 RESID 188 (T): CB 68.812 68.812 68.484 0.328 RESID 188 (T): H 8.812 8.812 8.532 0.280 RESID 189 (L): N 121.471 121.471 119.345 2.126 RESID 189 (L): HA 4.176 4.176 4.505 -0.329 RESID 189 (L): CA 55.220 55.220 54.921 0.299 RESID 189 (L): CB 42.949 42.949 42.469 0.480 RESID 189 (L): H 8.000 8.000 7.536 0.464 RESID 190 (N): N 114.729 114.729 117.589 -2.860 RESID 190 (N): HA 4.322 4.322 4.461 -0.139 RESID 190 (N): CA 54.349 54.349 54.196 0.153 RESID 190 (N): CB 36.868 36.868 37.113 -0.245 RESID 190 (N): H 8.439 8.439 8.164 0.275 RESID 191 (V): N 112.177 112.177 118.885 -6.708 RESID 191 (V): HA 4.657 4.657 4.370 0.287 RESID 191 (V): CA 59.835 59.835 60.677 -0.842 RESID 191 (V): CB 35.804 35.804 35.924 -0.120 RESID 191 (V): H 6.876 6.876 7.851 -0.975 RESID 192 (T): N 121.905 121.905 123.567 -1.662 RESID 192 (T): HA 5.592 5.592 5.143 0.449 RESID 192 (T): CA 61.990 61.990 60.700 1.290 RESID 192 (T): CB 70.701 70.701 69.099 1.602 RESID 192 (T): H 8.846 8.846 8.499 0.347 RESID 193 (V): N 123.840 123.840 128.542 -4.702 RESID 193 (V): HA 4.589 4.589 4.386 0.203 RESID 193 (V): C 174.017 174.017 174.308 -0.291 RESID 193 (V): CA 59.411 59.411 60.513 -1.102 RESID 193 (V): CB 35.872 35.872 35.173 0.699 RESID 193 (V): H 9.208 9.208 9.230 -0.022 RESID 194 (Q): N 124.177 124.177 127.063 -2.886 RESID 194 (Q): HA 5.346 5.346 4.481 0.865 RESID 194 (Q): C 175.635 175.635 174.595 1.040 RESID 194 (Q): CA 55.482 55.482 56.351 -0.869 RESID 194 (Q): CB 29.928 29.928 29.330 0.598 RESID 194 (Q): H 8.734 8.734 8.668 0.066 RESID 195 (L): N 125.422 125.422 128.911 -3.489 RESID 195 (L): HA 5.256 5.256 4.930 0.326 RESID 195 (L): C 174.002 174.002 173.906 0.096 RESID 195 (L): CA 51.352 51.352 51.630 -0.279 RESID 195 (L): CB 45.187 45.187 46.538 -1.351 RESID 195 (L): H 9.093 9.093 8.901 0.192 RESID 196 (P): HA 4.778 4.778 4.518 0.260 RESID 196 (P): C 176.333 176.333 176.143 0.190 RESID 196 (P): CA 62.654 62.654 62.369 0.285 RESID 196 (P): CB 33.095 33.095 32.354 0.741 RESID 197 (I): N 122.038 122.038 121.101 0.937 RESID 197 (I): HA 4.103 4.103 3.954 0.149 RESID 197 (I): C 176.160 176.160 177.030 -0.870 RESID 197 (I): CA 62.084 62.084 61.423 0.660 RESID 197 (I): CB 39.113 39.113 37.933 1.180 RESID 197 (I): H 8.048 8.048 8.257 -0.209 RESID 198 (L): N 127.609 127.609 128.445 -0.836 RESID 198 (L): HA 4.469 4.469 4.115 0.354 RESID 198 (L): C 177.255 177.255 176.799 0.456 RESID 198 (L): CA 56.144 56.144 57.473 -1.329 RESID 198 (L): CB 43.788 43.788 42.496 1.292 RESID 198 (L): H 9.379 9.379 8.260 1.119 RESID 199 (S): N 110.208 110.208 108.519 1.689 RESID 199 (S): HA 4.608 4.608 4.601 0.007 RESID 199 (S): C 172.068 172.068 171.927 0.141 RESID 199 (S): CA 58.459 58.459 57.745 0.714 RESID 199 (S): CB 64.522 64.522 64.822 -0.300 RESID 199 (S): H 7.790 7.790 7.515 0.275 RESID 200 (V): N 119.417 119.417 119.515 -0.098 RESID 200 (V): HA 4.461 4.461 4.818 -0.357 RESID 200 (V): C 175.181 175.181 174.619 0.562 RESID 200 (V): CA 61.961 61.961 60.324 1.637 RESID 200 (V): CB 34.174 34.174 35.438 -1.264 RESID 200 (V): H 8.801 8.801 8.360 0.441 RESID 201 (K): N 128.363 128.363 124.703 3.660 RESID 201 (K): HA 4.285 4.285 4.661 -0.376 RESID 201 (K): C 176.327 176.327 175.855 0.472 RESID 201 (K): CA 56.231 56.231 54.720 1.511 RESID 201 (K): CB 33.008 33.008 34.575 -1.567 RESID 201 (K): H 8.792 8.792 8.929 -0.137 RESID 202 (K): N 124.034 124.034 125.578 -1.544 RESID 202 (K): HA 4.277 4.277 4.104 0.173 RESID 202 (K): C 175.309 175.309 175.729 -0.420 RESID 202 (K): CA 56.737 56.737 56.849 -0.112 RESID 202 (K): CB 34.051 34.051 33.091 0.960 RESID 202 (K): H 8.459 8.459 8.658 -0.199 RESID 203 (N): N 124.113 124.113 124.425 -0.312 RESID 203 (N): HA 5.122 5.122 4.680 0.442 RESID 203 (N): C 174.325 174.325 175.204 -0.879 RESID 203 (N): CA 50.724 50.724 52.491 -1.767 RESID 203 (N): CB 39.436 39.436 37.926 1.510 RESID 203 (N): H 8.807 8.807 8.690 0.117 RESID 204 (P): HA 4.338 4.338 4.388 -0.050 RESID 204 (P): C 177.070 177.070 176.664 0.406 RESID 204 (P): CA 64.056 64.056 63.933 0.123 RESID 204 (P): CB 32.210 32.210 32.281 -0.071 RESID 205 (S): N 113.405 113.405 115.689 -2.284 RESID 205 (S): HA 4.409 4.409 4.585 -0.176 RESID 205 (S): C 173.886 173.886 173.094 0.792 RESID 205 (S): CA 59.106 59.106 58.083 1.023 RESID 205 (S): CB 63.490 63.490 62.803 0.687 RESID 205 (S): H 8.208 8.208 8.039 0.169 RESID 206 (N): N 119.676 119.676 121.950 -2.274 RESID 206 (N): HA 4.991 4.991 5.034 -0.043 RESID 206 (N): C 173.507 173.507 173.521 -0.014 RESID 206 (N): CB 39.013 39.013 39.455 -0.442 RESID 206 (N): H 7.858 7.858 7.801 0.057 RESID 207 (P): HA 4.468 4.468 4.529 -0.061 RESID 207 (P): C 177.593 177.593 177.269 0.324 RESID 207 (P): CA 64.074 64.074 63.570 0.504 RESID 207 (P): CB 32.192 32.192 32.594 -0.402 RESID 208 (L): N 119.718 119.718 116.181 3.537 RESID 208 (L): HA 4.249 4.249 3.824 0.425 RESID 208 (L): C 177.857 177.857 177.290 0.567 RESID 208 (L): CA 56.117 56.117 57.023 -0.906 RESID 208 (L): CB 41.737 41.737 40.856 0.881 RESID 208 (L): H 8.262 8.262 7.692 0.570 RESID 209 (Y): N 118.906 118.906 115.556 3.350 RESID 209 (Y): HA 4.579 4.579 4.119 0.460 RESID 209 (Y): C 176.746 176.746 174.366 2.380 RESID 209 (Y): CB 37.843 37.843 37.812 0.031 RESID 209 (Y): H 7.898 7.898 8.136 -0.238 RESID 210 (T): N 115.113 115.113 117.018 -1.905 RESID 210 (T): HA 4.513 4.513 4.336 0.177 RESID 210 (T): C 175.002 175.002 174.039 0.963 RESID 210 (T): CA 63.531 63.531 62.684 0.847 RESID 210 (T): CB 69.387 69.387 68.657 0.730 RESID 210 (T): H 7.913 7.913 7.643 0.270 RESID 211 (Q): N 121.898 121.898 121.099 0.799 RESID 211 (Q): HA 4.259 4.259 3.907 0.352 RESID 211 (Q): C 176.295 176.295 173.986 2.309 RESID 211 (Q): CA 56.469 56.469 57.037 -0.568 RESID 211 (Q): CB 29.197 29.197 28.532 0.665 RESID 211 (Q): H 8.260 8.260 8.416 -0.156 RESID 212 (L): N 120.746 120.746 120.115 0.631 RESID 212 (L): HA 4.304 4.304 4.512 -0.208 RESID 212 (L): C 177.850 177.850 177.871 -0.021 RESID 212 (L): CA 55.182 55.182 54.791 0.391 RESID 212 (L): CB 42.721 42.721 43.203 -0.482 RESID 212 (L): H 8.188 8.188 8.363 -0.175 RESID 213 (G): N 109.048 109.048 110.338 -1.290 RESID 213 (G): C 173.603 173.603 173.726 -0.123 RESID 213 (G): CA 45.704 45.704 45.738 -0.034 RESID 213 (G): H 8.403 8.403 8.899 -0.496 RESID 214 (V): N 118.773 118.773 114.999 3.774 RESID 214 (V): HA 4.072 4.072 4.756 -0.684 RESID 214 (V): C 175.476 175.476 174.617 0.859 RESID 214 (V): CA 62.328 62.328 60.101 2.227 RESID 214 (V): CB 32.775 32.775 35.214 -2.439 RESID 214 (V): H 7.664 7.664 7.392 0.272 RESID 215 (L): N 125.164 125.164 116.449 8.715 RESID 215 (L): HA 4.501 4.501 4.839 -0.338 RESID 215 (L): C 175.367 175.367 176.365 -0.998 RESID 215 (L): CA 54.124 54.124 54.082 0.042 RESID 215 (L): CB 41.988 41.988 42.852 -0.864 RESID 215 (L): H 8.596 8.596 8.280 0.316 RESID 216 (T): N 111.230 111.230 113.702 -2.472 RESID 216 (T): HA 4.747 4.747 4.557 0.190 RESID 216 (T): C 174.661 174.661 173.931 0.730 RESID 216 (T): CA 59.046 59.046 60.761 -1.715 RESID 216 (T): CB 72.100 72.100 71.376 0.724 RESID 216 (T): H 7.301 7.301 8.085 -0.784 RESID 217 (K): N 125.488 125.488 122.040 3.448 RESID 217 (K): HA 3.919 3.919 4.034 -0.115 RESID 217 (K): C 177.698 177.698 177.726 -0.028 RESID 217 (K): CA 59.931 59.931 57.198 2.733 RESID 217 (K): CB 32.341 32.341 32.214 0.127 RESID 217 (K): H 9.199 9.199 8.145 1.054 RESID 218 (G): N 115.540 115.540 110.824 4.716 RESID 218 (G): C 174.609 174.609 174.523 0.086 RESID 218 (G): CA 44.893 44.893 44.626 0.267 RESID 218 (G): H 8.911 8.911 9.143 -0.232 RESID 219 (T): N 119.730 119.730 118.094 1.636 RESID 219 (T): HA 4.214 4.214 4.651 -0.437 RESID 219 (T): C 172.870 172.870 173.888 -1.018 RESID 219 (T): CA 65.228 65.228 63.699 1.530 RESID 219 (T): CB 69.773 69.773 69.692 0.081 RESID 219 (T): H 8.284 8.284 7.435 0.849 RESID 220 (I): N 127.765 127.765 127.143 0.622 RESID 220 (I): HA 5.078 5.078 4.929 0.149 RESID 220 (I): C 175.269 175.269 175.318 -0.049 RESID 220 (I): CA 59.781 59.781 59.400 0.381 RESID 220 (I): CB 37.135 37.135 37.775 -0.640 RESID 220 (I): H 9.105 9.105 7.974 1.131 RESID 221 (I): N 119.664 119.664 121.537 -1.873 RESID 221 (I): HA 5.130 5.130 5.085 0.045 RESID 221 (I): C 173.366 173.366 174.849 -1.483 RESID 221 (I): CA 58.756 58.756 58.574 0.182 RESID 221 (I): CB 41.040 41.040 42.603 -1.563 RESID 221 (I): H 9.396 9.396 9.211 0.185 RESID 222 (E): N 124.036 124.036 122.222 1.814 RESID 222 (E): HA 5.224 5.224 4.951 0.273 RESID 222 (E): C 176.422 176.422 175.836 0.586 RESID 222 (E): CA 53.934 53.934 54.986 -1.052 RESID 222 (E): CB 31.947 31.947 30.706 1.241 RESID 222 (E): H 8.925 8.925 8.808 0.117 RESID 223 (V): N 120.364 120.364 118.324 2.040 RESID 223 (V): HA 5.241 5.241 4.628 0.613 RESID 223 (V): C 174.299 174.299 173.563 0.736 RESID 223 (V): CA 58.105 58.105 59.404 -1.298 RESID 223 (V): CB 34.749 34.749 35.014 -0.265 RESID 223 (V): H 9.263 9.263 8.709 0.554 RESID 224 (N): N 117.075 117.075 120.986 -3.911 RESID 224 (N): HA 4.823 4.823 4.835 -0.012 RESID 224 (N): C 175.775 175.775 174.978 0.797 RESID 224 (N): CA 51.676 51.676 51.734 -0.058 RESID 224 (N): CB 38.253 38.253 38.530 -0.277 RESID 224 (N): H 8.145 8.145 8.713 -0.568 RESID 225 (V): N 118.114 118.114 126.524 -8.410 RESID 225 (V): HA 4.208 4.208 4.317 -0.109 RESID 225 (V): C 176.503 176.503 174.949 1.554 RESID 225 (V): CA 61.270 61.270 61.654 -0.384 RESID 225 (V): CB 31.535 31.535 29.748 1.787 RESID 225 (V): H 8.061 8.061 8.040 0.021 RESID 226 (S): N 117.767 117.767 121.928 -4.161 RESID 226 (S): HA 4.106 4.106 4.528 -0.422 RESID 226 (S): CB 63.326 63.326 63.996 -0.670 RESID 226 (S): H 8.288 8.288 8.484 -0.196 RESID 227 (D): HA 4.592 4.592 4.717 -0.125 RESID 227 (D): C 176.461 176.461 177.208 -0.747 RESID 227 (D): CA 54.798 54.798 55.400 -0.602 RESID 227 (D): CB 40.675 40.675 41.930 -1.255 RESID 227 (D): H 8.328 8.328 8.381 -0.053 RESID 228 (L): N 120.955 120.955 115.690 5.265 RESID 228 (L): HA 4.067 4.067 3.943 0.124 RESID 228 (L): C 178.213 178.213 176.814 1.399 RESID 228 (L): CA 55.586 55.586 55.625 -0.039 RESID 228 (L): CB 41.627 41.627 40.535 1.092 RESID 228 (L): H 7.899 7.899 8.370 -0.471 RESID 229 (G): N 107.780 107.780 105.480 2.300 RESID 229 (G): C 173.938 173.938 173.960 -0.022 RESID 229 (G): CA 45.781 45.781 44.925 0.856 RESID 229 (G): H 8.260 8.260 8.211 0.049 RESID 230 (I): N 119.892 119.892 115.860 4.032 RESID 230 (I): HA 4.195 4.195 4.663 -0.468 RESID 230 (I): C 176.126 176.126 174.908 1.218 RESID 230 (I): CA 61.273 61.273 58.563 2.710 RESID 230 (I): CB 39.055 39.055 40.731 -1.676 RESID 230 (I): H 8.002 8.002 7.575 0.427 RESID 231 (V): N 124.417 124.417 117.705 6.712 RESID 231 (V): HA 4.128 4.128 4.378 -0.250 RESID 231 (V): C 176.584 176.584 175.599 0.985 RESID 231 (V): CA 63.079 63.079 61.730 1.349 RESID 231 (V): CB 32.462 32.462 29.872 2.591 RESID 231 (V): H 8.356 8.356 8.278 0.078 RESID 232 (T): N 117.583 117.583 122.459 -4.876 RESID 232 (T): HA 4.448 4.448 4.288 0.160 RESID 232 (T): C 175.049 175.049 174.629 0.420 RESID 232 (T): CA 61.668 61.668 63.889 -2.221 RESID 232 (T): CB 70.458 70.458 69.880 0.578 RESID 232 (T): H 8.227 8.227 8.143 0.084 RESID 233 (A): N 124.447 124.447 122.140 2.307 RESID 233 (A): HA 4.307 4.307 4.453 -0.146 RESID 233 (A): C 178.159 178.159 175.862 2.297 RESID 233 (A): CA 53.632 53.632 52.548 1.084 RESID 233 (A): CB 18.917 18.917 18.793 0.124 RESID 233 (A): H 8.526 8.526 8.130 0.396 RESID 234 (S): N 112.507 112.507 113.321 -0.814 RESID 234 (S): HA 4.428 4.428 4.101 0.327 RESID 234 (S): C 175.019 175.019 175.027 -0.008 RESID 234 (S): CA 58.865 58.865 59.516 -0.651 RESID 234 (S): CB 63.512 63.512 62.264 1.248 RESID 234 (S): H 8.218 8.218 8.667 -0.449 RESID 235 (G): N 110.835 110.835 105.684 5.151 RESID 235 (G): C 173.963 173.963 175.599 -1.636 RESID 235 (G): CA 45.331 45.331 45.790 -0.459 RESID 235 (G): H 8.220 8.220 8.543 -0.323 RESID 236 (K): N 120.718 120.718 119.745 0.973 RESID 236 (K): HA 4.459 4.459 4.034 0.425 RESID 236 (K): C 176.376 176.376 177.009 -0.633 RESID 236 (K): CA 56.306 56.306 58.211 -1.905 RESID 236 (K): CB 33.055 33.055 32.378 0.677 RESID 236 (K): H 8.236 8.236 8.046 0.190 RESID 237 (I): N 121.996 121.996 111.659 10.337 RESID 237 (I): HA 4.260 4.260 4.707 -0.447 RESID 237 (I): C 175.363 175.363 174.672 0.691 RESID 237 (I): CA 60.337 60.337 59.121 1.216 RESID 237 (I): CB 38.979 38.979 36.970 2.009 RESID 237 (I): H 8.219 8.219 7.373 0.846 RESID 238 (A): N 128.866 128.866 124.798 4.068 RESID 238 (A): HA 4.551 4.551 4.608 -0.057 RESID 238 (A): C 178.539 178.539 176.758 1.781 RESID 238 (A): CA 52.152 52.152 51.750 0.402 RESID 238 (A): CB 19.485 19.485 18.665 0.820 RESID 238 (A): H 8.666 8.666 7.125 1.541 RESID 239 (W): N 125.192 125.192 124.890 0.302 RESID 239 (W): HA 4.553 4.553 4.736 -0.183 RESID 239 (W): C 176.067 176.067 175.501 0.566 RESID 239 (W): CA 58.255 58.255 56.266 1.990 RESID 239 (W): CB 29.110 29.110 33.074 -3.964 RESID 239 (W): H 8.919 8.919 8.139 0.780 RESID 240 (G): N 110.297 110.297 110.854 -0.557 RESID 240 (G): CA 44.765 44.765 44.814 -0.049 RESID 240 (G): H 7.861 7.861 8.786 -0.925 RESID 241 (R): HA 5.449 5.449 4.698 0.751 RESID 242 (Y): N 115.177 115.177 118.805 -3.628 RESID 242 (Y): HA 5.856 5.856 5.715 0.141 RESID 242 (Y): C 175.079 175.079 175.393 -0.314 RESID 242 (Y): CA 56.324 56.324 56.671 -0.347 RESID 242 (Y): CB 41.276 41.276 40.280 0.996 RESID 242 (Y): H 7.157 7.157 8.902 -1.745 RESID 243 (A): N 123.753 123.753 124.547 -0.794 RESID 243 (A): HA 5.180 5.180 5.063 0.117 RESID 243 (A): C 173.394 173.394 175.209 -1.815 RESID 243 (A): CA 50.169 50.169 49.767 0.402 RESID 243 (A): CB 24.353 24.353 22.523 1.830 RESID 243 (A): H 9.561 9.561 9.064 0.497 RESID 244 (Q): N 121.500 121.500 122.375 -0.875 RESID 244 (Q): HA 5.176 5.176 5.152 0.024 RESID 244 (Q): C 175.512 175.512 175.300 0.212 RESID 244 (Q): CA 53.952 53.952 53.787 0.165 RESID 244 (Q): CB 32.242 32.242 31.285 0.958 RESID 244 (Q): H 9.210 9.210 8.988 0.222 RESID 245 (I): N 127.583 127.583 128.279 -0.696 RESID 245 (I): HA 4.438 4.438 4.518 -0.080 RESID 245 (I): C 178.905 178.905 175.069 3.836 RESID 245 (I): CA 64.004 64.004 59.924 4.080 RESID 245 (I): CB 37.597 37.597 36.944 0.653 RESID 245 (I): H 9.191 9.191 9.233 -0.042 RESID 246 (T): N 120.784 120.784 123.213 -2.429 RESID 246 (T): HA 4.449 4.449 4.629 -0.180 RESID 246 (T): C 173.716 173.716 172.893 0.823 RESID 246 (T): CA 61.873 61.873 59.711 2.162 RESID 246 (T): CB 70.087 70.087 68.951 1.137 RESID 246 (T): H 9.423 9.423 9.044 0.379 RESID 247 (N): N 125.130 125.130 126.367 -1.237 RESID 247 (N): HA 5.081 5.081 4.655 0.426 RESID 247 (N): C 170.873 170.873 173.882 -3.009 RESID 247 (N): CA 51.058 51.058 52.685 -1.627 RESID 247 (N): CB 39.295 39.295 38.361 0.934 RESID 247 (N): H 8.137 8.137 8.460 -0.323 RESID 248 (N): N 113.422 113.422 120.884 -7.462 RESID 248 (N): HA 5.454 5.454 5.304 0.150 RESID 248 (N): C 173.800 173.800 173.979 -0.179 RESID 248 (N): CA 50.069 50.069 50.445 -0.376 RESID 248 (N): CB 39.193 39.193 39.264 -0.071 RESID 248 (N): H 8.056 8.056 7.857 0.199 RESID 249 (P): HA 4.409 4.409 4.387 0.022 RESID 249 (P): C 177.834 177.834 178.266 -0.432 RESID 249 (P): CA 65.750 65.750 64.982 0.768 RESID 249 (P): CB 32.889 32.889 31.784 1.105 RESID 250 (E): N 115.320 115.320 118.504 -3.184 RESID 250 (E): HA 4.202 4.202 4.106 0.096 RESID 250 (E): C 177.711 177.711 177.425 0.286 RESID 250 (E): CA 58.733 58.733 58.780 -0.047 RESID 250 (E): CB 29.012 29.012 29.004 0.008 RESID 250 (E): H 9.024 9.024 8.682 0.342 RESID 251 (N): N 115.277 115.277 116.382 -1.105 RESID 251 (N): HA 4.824 4.824 4.657 0.167 RESID 251 (N): C 176.589 176.589 176.848 -0.259 RESID 251 (N): CA 54.412 54.412 54.575 -0.163 RESID 251 (N): CB 40.176 40.176 39.547 0.629 RESID 251 (N): H 7.607 7.607 7.702 -0.095 RESID 252 (D): N 117.480 117.480 116.841 0.639 RESID 252 (D): HA 4.624 4.624 4.781 -0.157 RESID 252 (D): C 177.836 177.836 176.844 0.992 RESID 252 (D): CA 55.792 55.792 54.211 1.581 RESID 252 (D): CB 42.149 42.149 42.705 -0.555 RESID 252 (D): H 8.071 8.071 8.380 -0.309 RESID 253 (G): N 108.124 108.124 107.160 0.964 RESID 253 (G): C 172.696 172.696 174.218 -1.522 RESID 253 (G): CA 46.109 46.109 45.715 0.394 RESID 253 (G): H 8.532 8.532 8.009 0.523 RESID 254 (C): N 110.686 110.686 117.747 -7.061 RESID 254 (C): HA 4.377 4.377 4.775 -0.398 RESID 254 (C): C 171.564 171.564 173.562 -1.998 RESID 254 (C): CA 54.893 54.893 56.647 -1.754 RESID 254 (C): CB 29.976 29.976 31.436 -1.460 RESID 254 (C): H 7.396 7.396 7.561 -0.165 RESID 255 (V): N 120.342 120.342 122.041 -1.699 RESID 255 (V): HA 4.073 4.073 4.012 0.061 RESID 255 (V): C 173.260 173.260 174.842 -1.582 RESID 255 (V): CA 62.205 62.205 62.800 -0.595 RESID 255 (V): CB 33.342 33.342 31.796 1.546 RESID 255 (V): H 9.075 9.075 8.718 0.357 RESID 256 (N): N 125.659 125.659 126.671 -1.012 RESID 256 (N): HA 5.524 5.524 5.046 0.478 RESID 256 (N): C 174.084 174.084 173.485 0.599 RESID 256 (N): CA 50.789 50.789 51.879 -1.089 RESID 256 (N): CB 39.608 39.608 41.648 -2.040 RESID 256 (N): H 8.588 8.588 8.051 0.537 RESID 257 (A): N 123.453 123.453 124.099 -0.646 RESID 257 (A): HA 5.336 5.336 5.468 -0.132 RESID 257 (A): C 173.777 173.777 174.887 -1.110 RESID 257 (A): CA 50.698 50.698 50.355 0.343 RESID 257 (A): CB 24.179 24.179 23.290 0.889 RESID 257 (A): H 8.966 8.966 9.149 -0.183 RESID 258 (V): N 120.758 120.758 121.931 -1.173 RESID 258 (V): HA 5.036 5.036 5.104 -0.068 RESID 258 (V): CA 58.376 58.376 59.105 -0.729 RESID 258 (V): CB 34.600 34.600 36.622 -2.022 RESID 258 (V): H 8.959 8.959 8.682 0.277 RESID 259 (L): N 130.103 130.103 130.025 0.078 RESID 259 (L): HA 3.949 3.949 4.403 -0.454 RESID 259 (L): C 176.255 176.255 175.770 0.485 RESID 259 (L): CA 55.787 55.787 54.649 1.138 RESID 259 (L): CB 44.138 44.138 42.482 1.656 RESID 259 (L): H 8.540 8.540 8.308 0.232 RESID 260 (L): N 125.895 125.895 126.312 -0.417 RESID 260 (L): HA 4.384 4.384 4.863 -0.479 RESID 260 (L): C 176.602 176.602 175.365 1.237 RESID 260 (L): CA 55.241 55.241 54.078 1.163 RESID 260 (L): CB 40.474 40.474 43.276 -2.802 RESID 260 (L): H 8.361 8.361 8.280 0.081 N HA C CA CB H RESID 170 (R): 1.677 0.020 -0.963 1.288 0.330 0.557 RESID 171 (F): -0.641 0.315 -1.067 -1.685 0.296 -0.192 RESID 172 (I): -2.565 -0.135 0.172 -0.116 0.187 0.093 RESID 173 (R): 0.103 0.393 -0.576 -2.232 1.056 -0.247 RESID 174 (P): ----- 0.047 -0.214 -2.020 0.082 ----- RESID 175 (M): 5.556 -0.207 1.749 0.777 -0.570 0.674 RESID 176 (G): 1.360 ----- -0.234 -0.677 ----- 0.174 RESID 177 (L): 5.300 -0.419 1.408 1.434 -0.005 0.766 RESID 178 (R): 6.180 0.012 0.012 -0.075 0.920 0.351 RESID 179 (Y): -4.554 0.151 -0.702 -1.235 1.528 -0.599 RESID 180 (K): 1.236 0.477 2.055 -0.829 3.437 -0.072 RESID 181 (K): -0.500 0.544 -1.012 -0.407 1.794 -0.056 RESID 182 (A): -6.515 0.135 0.246 -0.814 -0.092 0.246 RESID 183 (N): 1.311 -0.022 -0.203 0.567 -1.067 0.859 RESID 184 (V): 1.592 0.418 -0.705 0.159 0.458 0.860 RESID 185 (T): 0.325 0.348 -0.039 -0.370 1.038 0.191 RESID 186 (H): 3.040 -0.649 1.689 0.398 1.573 -0.062 RESID 187 (P): ----- 0.100 -0.452 -0.820 -0.078 ----- RESID 188 (T): 0.866 0.391 ----- -1.833 0.328 0.280 RESID 189 (L): 2.126 -0.329 ----- 0.299 0.480 0.464 RESID 190 (N): -2.860 -0.139 ----- 0.153 -0.245 0.275 RESID 191 (V): -6.708 0.287 ----- -0.842 -0.120 -0.975 RESID 192 (T): -1.662 0.449 ----- 1.290 1.602 0.347 RESID 193 (V): -4.702 0.203 -0.291 -1.102 0.699 -0.022 RESID 194 (Q): -2.886 0.865 1.040 -0.869 0.598 0.066 RESID 195 (L): -3.489 0.326 0.096 -0.279 -1.351 0.192 RESID 196 (P): ----- 0.260 0.190 0.285 0.741 ----- RESID 197 (I): 0.937 0.149 -0.870 0.660 1.180 -0.209 RESID 198 (L): -0.836 0.354 0.456 -1.329 1.292 1.119 RESID 199 (S): 1.689 0.007 0.141 0.714 -0.300 0.275 RESID 200 (V): -0.098 -0.357 0.562 1.637 -1.264 0.441 RESID 201 (K): 3.660 -0.376 0.472 1.511 -1.567 -0.137 RESID 202 (K): -1.544 0.173 -0.420 -0.112 0.960 -0.199 RESID 203 (N): -0.312 0.442 -0.879 -1.767 1.510 0.117 RESID 204 (P): ----- -0.050 0.406 0.123 -0.071 ----- RESID 205 (S): -2.284 -0.176 0.792 1.023 0.687 0.169 RESID 206 (N): -2.274 -0.043 -0.014 ----- -0.442 0.057 RESID 207 (P): ----- -0.061 0.324 0.504 -0.402 ----- RESID 208 (L): 3.537 0.425 0.567 -0.906 0.881 0.570 RESID 209 (Y): 3.350 0.460 2.380 ----- 0.031 -0.238 RESID 210 (T): -1.905 0.177 0.963 0.847 0.730 0.270 RESID 211 (Q): 0.799 0.352 2.309 -0.568 0.665 -0.156 RESID 212 (L): 0.631 -0.208 -0.021 0.391 -0.482 -0.175 RESID 213 (G): -1.290 ----- -0.123 -0.034 ----- -0.496 RESID 214 (V): 3.774 -0.684 0.859 2.227 -2.439 0.272 RESID 215 (L): 8.715 -0.338 -0.998 0.042 -0.864 0.316 RESID 216 (T): -2.472 0.190 0.730 -1.715 0.724 -0.784 RESID 217 (K): 3.448 -0.115 -0.028 2.733 0.127 1.054 RESID 218 (G): 4.716 ----- 0.086 0.267 ----- -0.232 RESID 219 (T): 1.636 -0.437 -1.018 1.530 0.081 0.849 RESID 220 (I): 0.622 0.149 -0.049 0.381 -0.640 1.131 RESID 221 (I): -1.873 0.045 -1.483 0.182 -1.563 0.185 RESID 222 (E): 1.814 0.273 0.586 -1.052 1.241 0.117 RESID 223 (V): 2.040 0.613 0.736 -1.298 -0.265 0.554 RESID 224 (N): -3.911 -0.012 0.797 -0.058 -0.277 -0.568 RESID 225 (V): -8.410 -0.109 1.554 -0.384 1.787 0.021 RESID 226 (S): -4.161 -0.422 ----- ----- -0.670 -0.196 RESID 227 (D): ----- -0.125 -0.747 -0.602 -1.255 -0.053 RESID 228 (L): 5.265 0.124 1.399 -0.039 1.092 -0.471 RESID 229 (G): 2.300 ----- -0.022 0.856 ----- 0.049 RESID 230 (I): 4.032 -0.468 1.218 2.710 -1.676 0.427 RESID 231 (V): 6.712 -0.250 0.985 1.349 2.591 0.078 RESID 232 (T): -4.876 0.160 0.420 -2.221 0.578 0.084 RESID 233 (A): 2.307 -0.146 2.297 1.084 0.124 0.396 RESID 234 (S): -0.814 0.327 -0.008 -0.651 1.248 -0.449 RESID 235 (G): 5.151 ----- -1.636 -0.459 ----- -0.323 RESID 236 (K): 0.973 0.425 -0.633 -1.905 0.677 0.190 RESID 237 (I): 10.337 -0.447 0.691 1.216 2.009 0.846 RESID 238 (A): 4.068 -0.057 1.781 0.402 0.820 1.541 RESID 239 (W): 0.302 -0.183 0.566 1.990 -3.964 0.780 RESID 240 (G): -0.557 ----- ----- -0.049 ----- -0.925 RESID 241 (R): ----- 0.751 ----- ----- ----- ----- RESID 242 (Y): -3.628 0.141 -0.314 -0.347 0.996 -1.745 RESID 243 (A): -0.794 0.117 -1.815 0.402 1.830 0.497 RESID 244 (Q): -0.875 0.024 0.212 0.165 0.958 0.222 RESID 245 (I): -0.696 -0.080 3.836 4.080 0.653 -0.042 RESID 246 (T): -2.429 -0.180 0.823 2.162 1.137 0.379 RESID 247 (N): -1.237 0.426 -3.009 -1.627 0.934 -0.323 RESID 248 (N): -7.462 0.150 -0.179 -0.376 -0.071 0.199 RESID 249 (P): ----- 0.022 -0.432 0.768 1.105 ----- RESID 250 (E): -3.184 0.096 0.286 -0.047 0.008 0.342 RESID 251 (N): -1.105 0.167 -0.259 -0.163 0.629 -0.095 RESID 252 (D): 0.639 -0.157 0.992 1.581 -0.555 -0.309 RESID 253 (G): 0.964 ----- -1.522 0.394 ----- 0.523 RESID 254 (C): -7.061 -0.398 -1.998 -1.754 -1.460 -0.165 RESID 255 (V): -1.699 0.061 -1.582 -0.595 1.546 0.357 RESID 256 (N): -1.012 0.478 0.599 -1.089 -2.040 0.537 RESID 257 (A): -0.646 -0.132 -1.110 0.343 0.889 -0.183 RESID 258 (V): -1.173 -0.068 ----- -0.729 -2.022 0.277 RESID 259 (L): 0.078 -0.454 0.485 1.138 1.656 0.232 RESID 260 (L): -0.417 -0.479 1.237 1.163 -2.802 0.081 DATA CS_STAT_INFO N RMS: 3.491 ppm Count: 84 Average Difference: -0.101 +/- 3.511 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 99 Average Difference: -0.079 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.111 ppm Count: 83 Average Difference: -0.171 +/- 1.105 ppm DATA CS_STAT_INFO CA RMS: 1.196 ppm Count: 88 Average Difference: -0.058 +/- 1.202 ppm DATA CS_STAT_INFO CB RMS: 1.243 ppm Count: 84 Average Difference: -0.250 +/- 1.225 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 85 Average Difference: -0.130 +/- 0.500 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 169 (E): N 123.017 123.017 119.889 3.128 RESID 169 (E): HA 4.218 4.218 4.340 -0.122 RESID 169 (E): C 175.857 175.857 176.657 -0.800 RESID 169 (E): CA 56.438 56.438 56.679 -0.241 RESID 169 (E): CB 30.555 30.555 30.253 0.302 RESID 169 (E): H 8.234 8.234 8.113 0.121 RESID 170 (R): N 121.590 121.590 120.214 1.376 RESID 170 (R): HA 4.221 4.221 4.360 -0.139 RESID 170 (R): C 175.632 175.632 173.945 1.687 RESID 170 (R): CA 56.653 56.653 55.108 1.545 RESID 170 (R): CB 30.939 30.939 30.386 0.553 RESID 170 (R): H 8.360 8.360 7.708 0.652 RESID 171 (F): N 121.537 121.537 122.488 -0.951 RESID 171 (F): HA 4.692 4.692 4.813 -0.121 RESID 171 (F): C 175.340 175.340 175.498 -0.158 RESID 171 (F): CA 57.515 57.515 57.249 0.265 RESID 171 (F): CB 39.733 39.733 40.897 -1.164 RESID 171 (F): H 8.364 8.364 8.609 -0.245 RESID 172 (I): N 123.567 123.567 123.718 -0.151 RESID 172 (I): HA 4.175 4.175 4.282 -0.107 RESID 172 (I): C 175.368 175.368 175.416 -0.048 RESID 172 (I): CA 60.437 60.437 61.398 -0.961 RESID 172 (I): CB 39.111 39.111 38.267 0.843 RESID 172 (I): H 8.357 8.357 8.395 -0.038 RESID 173 (R): N 126.630 126.630 120.061 6.569 RESID 173 (R): HA 4.540 4.540 4.753 -0.213 RESID 173 (R): C 174.024 174.024 174.286 -0.262 RESID 173 (R): CA 54.026 54.026 53.800 0.226 RESID 173 (R): CB 30.177 30.177 30.206 -0.028 RESID 173 (R): H 8.497 8.497 7.777 0.720 RESID 174 (P): HA 4.432 4.432 4.308 0.124 RESID 174 (P): C 177.033 177.033 177.208 -0.175 RESID 174 (P): CA 62.986 62.986 64.632 -1.646 RESID 174 (P): CB 32.146 32.146 32.228 -0.082 RESID 175 (M): N 121.354 121.354 117.190 4.164 RESID 175 (M): HA 4.433 4.433 4.599 -0.166 RESID 175 (M): C 176.909 176.909 174.729 2.180 RESID 175 (M): CA 55.790 55.790 55.301 0.489 RESID 175 (M): CB 32.922 32.922 33.925 -1.003 RESID 175 (M): H 8.624 8.624 7.844 0.780 RESID 176 (G): N 109.774 109.774 108.744 1.030 RESID 176 (G): C 173.994 173.994 172.348 1.646 RESID 176 (G): CA 45.245 45.245 44.719 0.526 RESID 176 (G): H 8.521 8.521 8.408 0.113 RESID 177 (L): N 120.972 120.972 120.225 0.747 RESID 177 (L): HA 4.299 4.299 4.934 -0.635 RESID 177 (L): C 178.027 178.027 177.642 0.385 RESID 177 (L): CA 55.010 55.010 53.002 2.007 RESID 177 (L): CB 42.716 42.716 44.401 -1.685 RESID 177 (L): H 8.188 8.188 8.118 0.070 RESID 178 (R): N 121.829 121.829 119.781 2.048 RESID 178 (R): HA 3.932 3.932 4.183 -0.251 RESID 178 (R): C 175.675 175.675 175.449 0.226 RESID 178 (R): CA 57.426 57.426 57.757 -0.331 RESID 178 (R): CB 30.615 30.615 30.419 0.196 RESID 178 (R): H 8.676 8.676 8.631 0.045 RESID 179 (Y): N 115.195 115.195 118.044 -2.849 RESID 179 (Y): HA 4.660 4.660 4.505 0.155 RESID 179 (Y): C 174.647 174.647 174.097 0.550 RESID 179 (Y): CA 56.794 56.794 57.512 -0.718 RESID 179 (Y): CB 40.680 40.680 40.626 0.054 RESID 179 (Y): H 7.149 7.149 7.639 -0.490 RESID 180 (K): N 118.411 118.411 127.244 -8.833 RESID 180 (K): HA 4.467 4.467 4.285 0.182 RESID 180 (K): C 177.159 177.159 175.422 1.737 RESID 180 (K): CA 56.282 56.282 56.475 -0.193 RESID 180 (K): CB 33.887 33.887 32.201 1.686 RESID 180 (K): H 8.749 8.749 8.171 0.578 RESID 181 (K): N 117.926 117.926 124.886 -6.960 RESID 181 (K): HA 5.144 5.144 4.932 0.212 RESID 181 (K): C 173.760 173.760 174.164 -0.404 RESID 181 (K): CA 54.499 54.499 55.717 -1.218 RESID 181 (K): CB 37.030 37.030 36.549 0.481 RESID 181 (K): H 7.934 7.934 8.064 -0.130 RESID 182 (A): N 121.012 121.012 126.823 -5.811 RESID 182 (A): HA 4.880 4.880 5.009 -0.129 RESID 182 (A): C 175.287 175.287 175.040 0.247 RESID 182 (A): CA 49.657 49.657 50.394 -0.737 RESID 182 (A): CB 22.712 22.712 22.934 -0.223 RESID 182 (A): H 9.108 9.108 9.121 -0.013 RESID 183 (N): N 120.384 120.384 119.743 0.641 RESID 183 (N): HA 4.865 4.865 5.026 -0.161 RESID 183 (N): C 174.306 174.306 174.674 -0.368 RESID 183 (N): CA 52.808 52.808 53.438 -0.630 RESID 183 (N): CB 37.769 37.769 39.329 -1.560 RESID 183 (N): H 9.303 9.303 8.474 0.829 RESID 184 (V): N 130.615 130.615 127.196 3.419 RESID 184 (V): HA 4.780 4.780 5.008 -0.228 RESID 184 (V): C 174.479 174.479 175.592 -1.113 RESID 184 (V): CA 61.981 61.981 61.314 0.667 RESID 184 (V): CB 32.983 32.983 33.138 -0.155 RESID 184 (V): H 9.681 9.681 9.116 0.565 RESID 185 (T): N 125.106 125.106 124.308 0.798 RESID 185 (T): HA 5.321 5.321 5.037 0.284 RESID 185 (T): C 173.324 173.324 173.608 -0.284 RESID 185 (T): CA 61.313 61.313 61.298 0.014 RESID 185 (T): CB 71.082 71.082 69.744 1.338 RESID 185 (T): H 9.208 9.208 8.454 0.754 RESID 186 (H): N 130.325 130.325 126.792 3.533 RESID 186 (H): HA 4.313 4.313 5.173 -0.860 RESID 186 (H): C 175.745 175.745 173.986 1.759 RESID 186 (H): CA 54.197 54.197 54.269 -0.072 RESID 186 (H): CB 31.902 31.902 31.015 0.887 RESID 186 (H): H 9.248 9.248 9.062 0.186 RESID 187 (P): HA 4.487 4.487 4.328 0.159 RESID 187 (P): C 177.240 177.240 177.968 -0.728 RESID 187 (P): CA 64.271 64.271 65.175 -0.904 RESID 187 (P): CB 31.891 31.891 32.011 -0.120 RESID 188 (T): N 114.479 114.479 111.519 2.960 RESID 188 (T): HA 4.510 4.510 4.176 0.334 RESID 188 (T): CA 63.550 63.550 65.279 -1.729 RESID 188 (T): CB 68.812 68.812 68.584 0.228 RESID 188 (T): H 8.812 8.812 8.485 0.327 RESID 189 (L): N 121.471 121.471 119.282 2.189 RESID 189 (L): HA 4.176 4.176 4.383 -0.207 RESID 189 (L): CA 55.220 55.220 55.153 0.067 RESID 189 (L): CB 42.949 42.949 42.769 0.180 RESID 189 (L): H 8.000 8.000 7.674 0.326 RESID 190 (N): N 114.729 114.729 115.458 -0.729 RESID 190 (N): HA 4.322 4.322 4.434 -0.112 RESID 190 (N): CA 54.349 54.349 54.698 -0.349 RESID 190 (N): CB 36.868 36.868 36.514 0.354 RESID 190 (N): H 8.439 8.439 8.434 0.005 RESID 191 (V): N 112.177 112.177 118.581 -6.404 RESID 191 (V): HA 4.657 4.657 4.465 0.192 RESID 191 (V): CA 59.835 59.835 60.019 -0.184 RESID 191 (V): CB 35.804 35.804 35.081 0.723 RESID 191 (V): H 6.876 6.876 7.473 -0.597 RESID 192 (T): N 121.905 121.905 123.166 -1.261 RESID 192 (T): HA 5.592 5.592 5.320 0.272 RESID 192 (T): CA 61.990 61.990 61.565 0.425 RESID 192 (T): CB 70.701 70.701 69.683 1.018 RESID 192 (T): H 8.846 8.846 8.511 0.335 RESID 193 (V): N 123.840 123.840 122.535 1.305 RESID 193 (V): HA 4.589 4.589 4.637 -0.048 RESID 193 (V): C 174.017 174.017 174.099 -0.082 RESID 193 (V): CA 59.411 59.411 59.484 -0.073 RESID 193 (V): CB 35.872 35.872 35.248 0.625 RESID 193 (V): H 9.208 9.208 9.115 0.093 RESID 194 (Q): N 124.177 124.177 124.663 -0.486 RESID 194 (Q): HA 5.346 5.346 5.007 0.339 RESID 194 (Q): C 175.635 175.635 174.996 0.639 RESID 194 (Q): CA 55.482 55.482 55.515 -0.033 RESID 194 (Q): CB 29.928 29.928 29.950 -0.022 RESID 194 (Q): H 8.734 8.734 8.515 0.219 RESID 195 (L): N 125.422 125.422 127.048 -1.626 RESID 195 (L): HA 5.256 5.256 4.961 0.295 RESID 195 (L): C 174.002 174.002 174.192 -0.190 RESID 195 (L): CA 51.352 51.352 50.648 0.704 RESID 195 (L): CB 45.187 45.187 43.638 1.549 RESID 195 (L): H 9.093 9.093 8.932 0.161 RESID 196 (P): HA 4.778 4.778 4.944 -0.166 RESID 196 (P): C 176.333 176.333 176.559 -0.226 RESID 196 (P): CA 62.654 62.654 62.176 0.478 RESID 196 (P): CB 33.095 33.095 32.374 0.721 RESID 197 (I): N 122.038 122.038 121.618 0.420 RESID 197 (I): HA 4.103 4.103 3.905 0.198 RESID 197 (I): C 176.160 176.160 176.260 -0.100 RESID 197 (I): CA 62.084 62.084 61.388 0.696 RESID 197 (I): CB 39.113 39.113 37.630 1.483 RESID 197 (I): H 8.048 8.048 8.266 -0.218 RESID 198 (L): N 127.609 127.609 128.872 -1.263 RESID 198 (L): HA 4.469 4.469 4.127 0.342 RESID 198 (L): C 177.255 177.255 177.122 0.133 RESID 198 (L): CA 56.144 56.144 56.148 -0.004 RESID 198 (L): CB 43.788 43.788 41.718 2.070 RESID 198 (L): H 9.379 9.379 8.233 1.146 RESID 199 (S): N 110.208 110.208 110.533 -0.325 RESID 199 (S): HA 4.608 4.608 4.545 0.063 RESID 199 (S): C 172.068 172.068 172.139 -0.071 RESID 199 (S): CA 58.459 58.459 57.470 0.989 RESID 199 (S): CB 64.522 64.522 64.651 -0.129 RESID 199 (S): H 7.790 7.790 7.566 0.224 RESID 200 (V): N 119.417 119.417 119.865 -0.448 RESID 200 (V): HA 4.461 4.461 4.656 -0.195 RESID 200 (V): C 175.181 175.181 174.809 0.372 RESID 200 (V): CA 61.961 61.961 60.743 1.218 RESID 200 (V): CB 34.174 34.174 34.626 -0.452 RESID 200 (V): H 8.801 8.801 8.316 0.485 RESID 201 (K): N 128.363 128.363 125.364 2.999 RESID 201 (K): HA 4.285 4.285 4.752 -0.467 RESID 201 (K): C 176.327 176.327 175.418 0.909 RESID 201 (K): CA 56.231 56.231 54.092 2.139 RESID 201 (K): CB 33.008 33.008 35.460 -2.452 RESID 201 (K): H 8.792 8.792 8.938 -0.146 RESID 202 (K): N 124.034 124.034 122.147 1.887 RESID 202 (K): HA 4.277 4.277 4.543 -0.266 RESID 202 (K): C 175.309 175.309 174.984 0.325 RESID 202 (K): CA 56.737 56.737 55.225 1.512 RESID 202 (K): CB 34.051 34.051 33.553 0.498 RESID 202 (K): H 8.459 8.459 8.359 0.100 RESID 203 (N): N 124.113 124.113 122.349 1.764 RESID 203 (N): HA 5.122 5.122 4.944 0.178 RESID 203 (N): C 174.325 174.325 174.998 -0.673 RESID 203 (N): CA 50.724 50.724 50.240 0.483 RESID 203 (N): CB 39.436 39.436 37.781 1.655 RESID 203 (N): H 8.807 8.807 8.726 0.081 RESID 204 (P): HA 4.338 4.338 4.377 -0.039 RESID 204 (P): C 177.070 177.070 176.991 0.079 RESID 204 (P): CA 64.056 64.056 64.467 -0.411 RESID 204 (P): CB 32.210 32.210 32.165 0.045 RESID 205 (S): N 113.405 113.405 112.464 0.941 RESID 205 (S): HA 4.409 4.409 4.291 0.118 RESID 205 (S): C 173.886 173.886 174.519 -0.633 RESID 205 (S): CA 59.106 59.106 58.665 0.441 RESID 205 (S): CB 63.490 63.490 63.282 0.208 RESID 205 (S): H 8.208 8.208 7.710 0.498 RESID 206 (N): N 119.676 119.676 119.195 0.481 RESID 206 (N): HA 4.991 4.991 4.551 0.440 RESID 206 (N): C 173.507 173.507 173.843 -0.336 RESID 206 (N): CB 39.013 39.013 37.195 1.818 RESID 206 (N): H 7.858 7.858 7.941 -0.083 RESID 207 (P): HA 4.468 4.468 4.279 0.189 RESID 207 (P): C 177.593 177.593 174.472 3.121 RESID 207 (P): CA 64.074 64.074 62.293 1.781 RESID 207 (P): CB 32.192 32.192 30.285 1.907 RESID 208 (L): N 119.718 119.718 121.110 -1.392 RESID 208 (L): HA 4.249 4.249 4.251 -0.002 RESID 208 (L): C 177.857 177.857 176.998 0.859 RESID 208 (L): CA 56.117 56.117 54.087 2.030 RESID 208 (L): CB 41.737 41.737 42.307 -0.570 RESID 208 (L): H 8.262 8.262 7.477 0.785 RESID 209 (Y): N 118.906 118.906 122.629 -3.723 RESID 209 (Y): HA 4.579 4.579 4.662 -0.083 RESID 209 (Y): C 176.746 176.746 175.879 0.867 RESID 209 (Y): CB 37.843 37.843 39.081 -1.238 RESID 209 (Y): H 7.898 7.898 8.366 -0.468 RESID 210 (T): N 115.113 115.113 114.632 0.481 RESID 210 (T): HA 4.513 4.513 4.660 -0.147 RESID 210 (T): C 175.002 175.002 174.722 0.280 RESID 210 (T): CA 63.531 63.531 61.030 2.501 RESID 210 (T): CB 69.387 69.387 71.295 -1.908 RESID 210 (T): H 7.913 7.913 7.723 0.190 RESID 211 (Q): N 121.898 121.898 124.878 -2.980 RESID 211 (Q): HA 4.259 4.259 4.240 0.019 RESID 211 (Q): C 176.295 176.295 175.782 0.513 RESID 211 (Q): CA 56.469 56.469 57.952 -1.483 RESID 211 (Q): CB 29.197 29.197 28.044 1.153 RESID 211 (Q): H 8.260 8.260 8.846 -0.586 RESID 212 (L): N 120.746 120.746 119.221 1.525 RESID 212 (L): HA 4.304 4.304 4.410 -0.106 RESID 212 (L): C 177.850 177.850 177.324 0.526 RESID 212 (L): CA 55.182 55.182 54.307 0.875 RESID 212 (L): CB 42.721 42.721 41.274 1.447 RESID 212 (L): H 8.188 8.188 7.610 0.578 RESID 213 (G): N 109.048 109.048 107.200 1.848 RESID 213 (G): C 173.603 173.603 173.884 -0.281 RESID 213 (G): CA 45.704 45.704 45.324 0.380 RESID 213 (G): H 8.403 8.403 7.844 0.559 RESID 214 (V): N 118.773 118.773 115.082 3.691 RESID 214 (V): HA 4.072 4.072 4.541 -0.469 RESID 214 (V): C 175.476 175.476 174.759 0.717 RESID 214 (V): CA 62.328 62.328 60.161 2.167 RESID 214 (V): CB 32.775 32.775 34.285 -1.510 RESID 214 (V): H 7.664 7.664 7.352 0.312 RESID 215 (L): N 125.164 125.164 123.729 1.435 RESID 215 (L): HA 4.501 4.501 4.436 0.065 RESID 215 (L): C 175.367 175.367 177.278 -1.911 RESID 215 (L): CA 54.124 54.124 54.924 -0.800 RESID 215 (L): CB 41.988 41.988 42.450 -0.462 RESID 215 (L): H 8.596 8.596 8.371 0.225 RESID 216 (T): N 111.230 111.230 113.331 -2.101 RESID 216 (T): HA 4.747 4.747 4.785 -0.038 RESID 216 (T): C 174.661 174.661 173.424 1.237 RESID 216 (T): CA 59.046 59.046 59.749 -0.703 RESID 216 (T): CB 72.100 72.100 71.317 0.783 RESID 216 (T): H 7.301 7.301 8.359 -1.058 RESID 217 (K): N 125.488 125.488 120.665 4.823 RESID 217 (K): HA 3.919 3.919 4.253 -0.334 RESID 217 (K): C 177.698 177.698 177.414 0.284 RESID 217 (K): CA 59.931 59.931 57.140 2.791 RESID 217 (K): CB 32.341 32.341 32.349 -0.008 RESID 217 (K): H 9.199 9.199 8.705 0.494 RESID 218 (G): N 115.540 115.540 110.524 5.016 RESID 218 (G): C 174.609 174.609 174.681 -0.072 RESID 218 (G): CA 44.893 44.893 44.703 0.191 RESID 218 (G): H 8.911 8.911 8.930 -0.019 RESID 219 (T): N 119.730 119.730 113.353 6.377 RESID 219 (T): HA 4.214 4.214 4.495 -0.281 RESID 219 (T): C 172.870 172.870 173.816 -0.946 RESID 219 (T): CA 65.228 65.228 60.770 4.458 RESID 219 (T): CB 69.773 69.773 70.566 -0.793 RESID 219 (T): H 8.284 8.284 7.455 0.829 RESID 220 (I): N 127.765 127.765 121.855 5.910 RESID 220 (I): HA 5.078 5.078 4.889 0.189 RESID 220 (I): C 175.269 175.269 174.801 0.468 RESID 220 (I): CA 59.781 59.781 59.329 0.452 RESID 220 (I): CB 37.135 37.135 38.669 -1.534 RESID 220 (I): H 9.105 9.105 7.943 1.162 RESID 221 (I): N 119.664 119.664 120.653 -0.989 RESID 221 (I): HA 5.130 5.130 5.051 0.079 RESID 221 (I): C 173.366 173.366 173.744 -0.378 RESID 221 (I): CA 58.756 58.756 58.666 0.090 RESID 221 (I): CB 41.040 41.040 42.697 -1.657 RESID 221 (I): H 9.396 9.396 9.316 0.080 RESID 222 (E): N 124.036 124.036 122.054 1.982 RESID 222 (E): HA 5.224 5.224 4.886 0.338 RESID 222 (E): C 176.422 176.422 175.184 1.238 RESID 222 (E): CA 53.934 53.934 54.451 -0.517 RESID 222 (E): CB 31.947 31.947 32.495 -0.548 RESID 222 (E): H 8.925 8.925 8.521 0.404 RESID 223 (V): N 120.364 120.364 120.911 -0.547 RESID 223 (V): HA 5.241 5.241 4.537 0.704 RESID 223 (V): C 174.299 174.299 173.769 0.530 RESID 223 (V): CA 58.105 58.105 58.983 -0.878 RESID 223 (V): CB 34.749 34.749 35.590 -0.841 RESID 223 (V): H 9.263 9.263 8.756 0.507 RESID 224 (N): N 117.075 117.075 121.590 -4.515 RESID 224 (N): HA 4.823 4.823 4.720 0.103 RESID 224 (N): C 175.775 175.775 175.021 0.754 RESID 224 (N): CA 51.676 51.676 52.127 -0.451 RESID 224 (N): CB 38.253 38.253 38.566 -0.314 RESID 224 (N): H 8.145 8.145 8.742 -0.597 RESID 225 (V): N 118.114 118.114 127.455 -9.341 RESID 225 (V): HA 4.208 4.208 4.286 -0.078 RESID 225 (V): C 176.503 176.503 173.803 2.700 RESID 225 (V): CA 61.270 61.270 61.633 -0.363 RESID 225 (V): CB 31.535 31.535 29.549 1.986 RESID 225 (V): H 8.061 8.061 8.061 -0.000 RESID 226 (S): N 117.767 117.767 121.573 -3.806 RESID 226 (S): HA 4.106 4.106 4.709 -0.603 RESID 226 (S): CB 63.326 63.326 65.442 -2.116 RESID 226 (S): H 8.288 8.288 8.434 -0.146 RESID 227 (D): HA 4.592 4.592 4.597 -0.005 RESID 227 (D): C 176.461 176.461 177.421 -0.960 RESID 227 (D): CA 54.798 54.798 53.664 1.134 RESID 227 (D): CB 40.675 40.675 40.683 -0.008 RESID 227 (D): H 8.328 8.328 7.822 0.506 RESID 228 (L): N 120.955 120.955 119.026 1.929 RESID 228 (L): HA 4.067 4.067 4.106 -0.039 RESID 228 (L): C 178.213 178.213 177.742 0.471 RESID 228 (L): CA 55.586 55.586 56.267 -0.680 RESID 228 (L): CB 41.627 41.627 42.112 -0.485 RESID 228 (L): H 7.899 7.899 7.889 0.010 RESID 229 (G): N 107.780 107.780 105.651 2.129 RESID 229 (G): C 173.938 173.938 174.463 -0.525 RESID 229 (G): CA 45.781 45.781 45.243 0.538 RESID 229 (G): H 8.260 8.260 7.773 0.487 RESID 230 (I): N 119.892 119.892 120.013 -0.121 RESID 230 (I): HA 4.195 4.195 4.341 -0.146 RESID 230 (I): C 176.126 176.126 175.558 0.568 RESID 230 (I): CA 61.273 61.273 61.518 -0.245 RESID 230 (I): CB 39.055 39.055 39.556 -0.501 RESID 230 (I): H 8.002 8.002 7.743 0.259 RESID 231 (V): N 124.417 124.417 119.949 4.468 RESID 231 (V): HA 4.128 4.128 4.378 -0.250 RESID 231 (V): C 176.584 176.584 175.788 0.796 RESID 231 (V): CA 63.079 63.079 61.452 1.627 RESID 231 (V): CB 32.462 32.462 30.840 1.623 RESID 231 (V): H 8.356 8.356 8.078 0.278 RESID 232 (T): N 117.583 117.583 117.151 0.432 RESID 232 (T): HA 4.448 4.448 4.217 0.231 RESID 232 (T): C 175.049 175.049 175.118 -0.069 RESID 232 (T): CA 61.668 61.668 63.930 -2.262 RESID 232 (T): CB 70.458 70.458 69.263 1.194 RESID 232 (T): H 8.227 8.227 8.349 -0.122 RESID 233 (A): N 124.447 124.447 121.776 2.671 RESID 233 (A): HA 4.307 4.307 4.434 -0.127 RESID 233 (A): C 178.159 178.159 176.561 1.598 RESID 233 (A): CA 53.632 53.632 51.569 2.063 RESID 233 (A): CB 18.917 18.917 18.724 0.194 RESID 233 (A): H 8.526 8.526 7.870 0.656 RESID 234 (S): N 112.507 112.507 114.035 -1.528 RESID 234 (S): HA 4.428 4.428 4.174 0.254 RESID 234 (S): C 175.019 175.019 175.217 -0.198 RESID 234 (S): CA 58.865 58.865 59.513 -0.647 RESID 234 (S): CB 63.512 63.512 62.923 0.589 RESID 234 (S): H 8.218 8.218 8.504 -0.286 RESID 235 (G): N 110.835 110.835 106.967 3.868 RESID 235 (G): C 173.963 173.963 175.837 -1.874 RESID 235 (G): CA 45.331 45.331 45.938 -0.607 RESID 235 (G): H 8.220 8.220 8.580 -0.360 RESID 236 (K): N 120.718 120.718 121.106 -0.388 RESID 236 (K): HA 4.459 4.459 4.126 0.333 RESID 236 (K): C 176.376 176.376 177.596 -1.220 RESID 236 (K): CA 56.306 56.306 57.934 -1.628 RESID 236 (K): CB 33.055 33.055 32.608 0.447 RESID 236 (K): H 8.236 8.236 7.807 0.429 RESID 237 (I): N 121.996 121.996 112.772 9.224 RESID 237 (I): HA 4.260 4.260 4.328 -0.068 RESID 237 (I): C 175.363 175.363 175.362 0.001 RESID 237 (I): CA 60.337 60.337 59.782 0.555 RESID 237 (I): CB 38.979 38.979 37.467 1.512 RESID 237 (I): H 8.219 8.219 7.594 0.625 RESID 238 (A): N 128.866 128.866 125.490 3.376 RESID 238 (A): HA 4.551 4.551 4.742 -0.191 RESID 238 (A): C 178.539 178.539 176.574 1.965 RESID 238 (A): CA 52.152 52.152 51.913 0.239 RESID 238 (A): CB 19.485 19.485 18.832 0.653 RESID 238 (A): H 8.666 8.666 7.406 1.260 RESID 239 (W): N 125.192 125.192 126.960 -1.768 RESID 239 (W): HA 4.553 4.553 4.598 -0.045 RESID 239 (W): C 176.067 176.067 174.132 1.935 RESID 239 (W): CA 58.255 58.255 57.061 1.194 RESID 239 (W): CB 29.110 29.110 32.031 -2.921 RESID 239 (W): H 8.919 8.919 7.908 1.011 RESID 240 (G): N 110.297 110.297 111.815 -1.518 RESID 240 (G): CA 44.765 44.765 44.422 0.343 RESID 240 (G): H 7.861 7.861 8.180 -0.319 RESID 241 (R): HA 5.449 5.449 4.231 1.218 RESID 242 (Y): N 115.177 115.177 117.661 -2.484 RESID 242 (Y): HA 5.856 5.856 5.243 0.613 RESID 242 (Y): C 175.079 175.079 174.763 0.316 RESID 242 (Y): CA 56.324 56.324 57.142 -0.818 RESID 242 (Y): CB 41.276 41.276 41.655 -0.379 RESID 242 (Y): H 7.157 7.157 8.611 -1.454 RESID 243 (A): N 123.753 123.753 122.125 1.628 RESID 243 (A): HA 5.180 5.180 5.146 0.034 RESID 243 (A): C 173.394 173.394 175.231 -1.837 RESID 243 (A): CA 50.169 50.169 50.090 0.079 RESID 243 (A): CB 24.353 24.353 22.794 1.559 RESID 243 (A): H 9.561 9.561 9.271 0.290 RESID 244 (Q): N 121.500 121.500 120.075 1.425 RESID 244 (Q): HA 5.176 5.176 5.321 -0.145 RESID 244 (Q): C 175.512 175.512 175.759 -0.247 RESID 244 (Q): CA 53.952 53.952 53.861 0.091 RESID 244 (Q): CB 32.242 32.242 31.609 0.633 RESID 244 (Q): H 9.210 9.210 8.885 0.325 RESID 245 (I): N 127.583 127.583 125.639 1.944 RESID 245 (I): HA 4.438 4.438 4.290 0.148 RESID 245 (I): C 178.905 178.905 175.159 3.746 RESID 245 (I): CA 64.004 64.004 61.620 2.384 RESID 245 (I): CB 37.597 37.597 38.865 -1.268 RESID 245 (I): H 9.191 9.191 9.145 0.046 RESID 246 (T): N 120.784 120.784 123.005 -2.221 RESID 246 (T): HA 4.449 4.449 4.651 -0.202 RESID 246 (T): C 173.716 173.716 172.988 0.728 RESID 246 (T): CA 61.873 61.873 59.876 1.997 RESID 246 (T): CB 70.087 70.087 69.426 0.661 RESID 246 (T): H 9.423 9.423 8.862 0.561 RESID 247 (N): N 125.130 125.130 126.599 -1.469 RESID 247 (N): HA 5.081 5.081 4.566 0.515 RESID 247 (N): C 170.873 170.873 174.363 -3.490 RESID 247 (N): CA 51.058 51.058 53.710 -2.652 RESID 247 (N): CB 39.295 39.295 38.614 0.681 RESID 247 (N): H 8.137 8.137 8.654 -0.517 RESID 248 (N): N 113.422 113.422 124.535 -11.113 RESID 248 (N): HA 5.454 5.454 5.172 0.282 RESID 248 (N): C 173.800 173.800 173.768 0.032 RESID 248 (N): CA 50.069 50.069 50.498 -0.430 RESID 248 (N): CB 39.193 39.193 38.926 0.267 RESID 248 (N): H 8.056 8.056 7.929 0.127 RESID 249 (P): HA 4.409 4.409 4.425 -0.016 RESID 249 (P): C 177.834 177.834 177.834 0.000 RESID 249 (P): CA 65.750 65.750 64.272 1.478 RESID 249 (P): CB 32.889 32.889 32.184 0.705 RESID 250 (E): N 115.320 115.320 120.299 -4.979 RESID 250 (E): HA 4.202 4.202 4.110 0.092 RESID 250 (E): C 177.711 177.711 176.955 0.756 RESID 250 (E): CA 58.733 58.733 58.959 -0.226 RESID 250 (E): CB 29.012 29.012 28.642 0.370 RESID 250 (E): H 9.024 9.024 8.877 0.147 RESID 251 (N): N 115.277 115.277 116.179 -0.902 RESID 251 (N): HA 4.824 4.824 4.768 0.056 RESID 251 (N): C 176.589 176.589 176.663 -0.074 RESID 251 (N): CA 54.412 54.412 53.672 0.740 RESID 251 (N): CB 40.176 40.176 39.110 1.066 RESID 251 (N): H 7.607 7.607 7.939 -0.332 RESID 252 (D): N 117.480 117.480 120.070 -2.590 RESID 252 (D): HA 4.624 4.624 4.501 0.123 RESID 252 (D): C 177.836 177.836 177.235 0.601 RESID 252 (D): CA 55.792 55.792 55.468 0.324 RESID 252 (D): CB 42.149 42.149 41.846 0.303 RESID 252 (D): H 8.071 8.071 7.942 0.129 RESID 253 (G): N 108.124 108.124 106.526 1.598 RESID 253 (G): C 172.696 172.696 174.102 -1.406 RESID 253 (G): CA 46.109 46.109 45.677 0.432 RESID 253 (G): H 8.532 8.532 7.988 0.544 RESID 254 (C): N 110.686 110.686 117.374 -6.688 RESID 254 (C): HA 4.377 4.377 4.712 -0.335 RESID 254 (C): C 171.564 171.564 173.615 -2.051 RESID 254 (C): CA 54.893 54.893 56.406 -1.513 RESID 254 (C): CB 29.976 29.976 31.322 -1.346 RESID 254 (C): H 7.396 7.396 7.267 0.129 RESID 255 (V): N 120.342 120.342 122.491 -2.149 RESID 255 (V): HA 4.073 4.073 4.260 -0.187 RESID 255 (V): C 173.260 173.260 174.994 -1.734 RESID 255 (V): CA 62.205 62.205 62.668 -0.463 RESID 255 (V): CB 33.342 33.342 31.648 1.694 RESID 255 (V): H 9.075 9.075 8.607 0.468 RESID 256 (N): N 125.659 125.659 126.723 -1.064 RESID 256 (N): HA 5.524 5.524 5.205 0.319 RESID 256 (N): C 174.084 174.084 173.473 0.611 RESID 256 (N): CA 50.789 50.789 52.373 -1.584 RESID 256 (N): CB 39.608 39.608 42.091 -2.483 RESID 256 (N): H 8.588 8.588 8.009 0.579 RESID 257 (A): N 123.453 123.453 123.877 -0.424 RESID 257 (A): HA 5.336 5.336 5.248 0.088 RESID 257 (A): C 173.777 173.777 174.673 -0.896 RESID 257 (A): CA 50.698 50.698 50.527 0.171 RESID 257 (A): CB 24.179 24.179 23.108 1.071 RESID 257 (A): H 8.966 8.966 9.188 -0.222 RESID 258 (V): N 120.758 120.758 122.451 -1.693 RESID 258 (V): HA 5.036 5.036 4.480 0.556 RESID 258 (V): CA 58.376 58.376 60.015 -1.639 RESID 258 (V): CB 34.600 34.600 35.793 -1.193 RESID 258 (V): H 8.959 8.959 8.830 0.129 RESID 259 (L): N 130.103 130.103 130.302 -0.199 RESID 259 (L): HA 3.949 3.949 4.748 -0.799 RESID 259 (L): C 176.255 176.255 175.387 0.868 RESID 259 (L): CA 55.787 55.787 53.439 2.348 RESID 259 (L): CB 44.138 44.138 43.943 0.195 RESID 259 (L): H 8.540 8.540 7.823 0.717 RESID 260 (L): N 125.895 125.895 125.873 0.022 RESID 260 (L): HA 4.384 4.384 4.842 -0.458 RESID 260 (L): C 176.602 176.602 175.356 1.246 RESID 260 (L): CA 55.241 55.241 54.362 0.879 RESID 260 (L): CB 40.474 40.474 42.460 -1.986 RESID 260 (L): H 8.361 8.361 7.920 0.441 N HA C CA CB H RESID 170 (R): 1.376 -0.139 1.687 1.545 0.553 0.652 RESID 171 (F): -0.951 -0.121 -0.158 0.265 -1.164 -0.245 RESID 172 (I): -0.151 -0.107 -0.048 -0.961 0.843 -0.038 RESID 173 (R): 6.569 -0.213 -0.262 0.226 -0.028 0.720 RESID 174 (P): ----- 0.124 -0.175 -1.646 -0.082 ----- RESID 175 (M): 4.164 -0.166 2.180 0.489 -1.003 0.780 RESID 176 (G): 1.030 ----- 1.646 0.526 ----- 0.113 RESID 177 (L): 0.747 -0.635 0.385 2.007 -1.685 0.070 RESID 178 (R): 2.048 -0.251 0.226 -0.331 0.196 0.045 RESID 179 (Y): -2.849 0.155 0.550 -0.718 0.054 -0.490 RESID 180 (K): -8.833 0.182 1.737 -0.193 1.686 0.578 RESID 181 (K): -6.960 0.212 -0.404 -1.218 0.481 -0.130 RESID 182 (A): -5.811 -0.129 0.247 -0.737 -0.223 -0.013 RESID 183 (N): 0.641 -0.161 -0.368 -0.630 -1.560 0.829 RESID 184 (V): 3.419 -0.228 -1.113 0.667 -0.155 0.565 RESID 185 (T): 0.798 0.284 -0.284 0.014 1.338 0.754 RESID 186 (H): 3.533 -0.860 1.759 -0.072 0.887 0.186 RESID 187 (P): ----- 0.159 -0.728 -0.904 -0.120 ----- RESID 188 (T): 2.960 0.334 ----- -1.729 0.228 0.327 RESID 189 (L): 2.189 -0.207 ----- 0.067 0.180 0.326 RESID 190 (N): -0.729 -0.112 ----- -0.349 0.354 0.005 RESID 191 (V): -6.404 0.192 ----- -0.184 0.723 -0.597 RESID 192 (T): -1.261 0.272 ----- 0.425 1.018 0.335 RESID 193 (V): 1.305 -0.048 -0.082 -0.073 0.625 0.093 RESID 194 (Q): -0.486 0.339 0.639 -0.033 -0.022 0.219 RESID 195 (L): -1.626 0.295 -0.190 0.704 1.549 0.161 RESID 196 (P): ----- -0.166 -0.226 0.478 0.721 ----- RESID 197 (I): 0.420 0.198 -0.100 0.696 1.483 -0.218 RESID 198 (L): -1.263 0.342 0.133 -0.004 2.070 1.146 RESID 199 (S): -0.325 0.063 -0.071 0.989 -0.129 0.224 RESID 200 (V): -0.448 -0.195 0.372 1.218 -0.452 0.485 RESID 201 (K): 2.999 -0.467 0.909 2.139 -2.452 -0.146 RESID 202 (K): 1.887 -0.266 0.325 1.512 0.498 0.100 RESID 203 (N): 1.764 0.178 -0.673 0.483 1.655 0.081 RESID 204 (P): ----- -0.039 0.079 -0.411 0.045 ----- RESID 205 (S): 0.941 0.118 -0.633 0.441 0.208 0.498 RESID 206 (N): 0.481 0.440 -0.336 ----- 1.818 -0.083 RESID 207 (P): ----- 0.189 3.121 1.781 1.907 ----- RESID 208 (L): -1.392 -0.002 0.859 2.030 -0.570 0.785 RESID 209 (Y): -3.723 -0.083 0.867 ----- -1.238 -0.468 RESID 210 (T): 0.481 -0.147 0.280 2.501 -1.908 0.190 RESID 211 (Q): -2.980 0.019 0.513 -1.483 1.153 -0.586 RESID 212 (L): 1.525 -0.106 0.526 0.875 1.447 0.578 RESID 213 (G): 1.848 ----- -0.281 0.380 ----- 0.559 RESID 214 (V): 3.691 -0.469 0.717 2.167 -1.510 0.312 RESID 215 (L): 1.435 0.065 -1.911 -0.800 -0.462 0.225 RESID 216 (T): -2.101 -0.038 1.237 -0.703 0.783 -1.058 RESID 217 (K): 4.823 -0.334 0.284 2.791 -0.008 0.494 RESID 218 (G): 5.016 ----- -0.072 0.191 ----- -0.019 RESID 219 (T): 6.377 -0.281 -0.946 4.458 -0.793 0.829 RESID 220 (I): 5.910 0.189 0.468 0.452 -1.534 1.162 RESID 221 (I): -0.989 0.079 -0.378 0.090 -1.657 0.080 RESID 222 (E): 1.982 0.338 1.238 -0.517 -0.548 0.404 RESID 223 (V): -0.547 0.704 0.530 -0.878 -0.841 0.507 RESID 224 (N): -4.515 0.103 0.754 -0.451 -0.314 -0.597 RESID 225 (V): -9.341 -0.078 2.700 -0.363 1.986 -0.000 RESID 226 (S): -3.806 -0.603 ----- ----- -2.116 -0.146 RESID 227 (D): ----- -0.005 -0.960 1.134 -0.008 0.506 RESID 228 (L): 1.929 -0.039 0.471 -0.680 -0.485 0.010 RESID 229 (G): 2.129 ----- -0.525 0.538 ----- 0.487 RESID 230 (I): -0.121 -0.146 0.568 -0.245 -0.501 0.259 RESID 231 (V): 4.468 -0.250 0.796 1.627 1.623 0.278 RESID 232 (T): 0.432 0.231 -0.069 -2.262 1.194 -0.122 RESID 233 (A): 2.671 -0.127 1.598 2.063 0.194 0.656 RESID 234 (S): -1.528 0.254 -0.198 -0.647 0.589 -0.286 RESID 235 (G): 3.868 ----- -1.874 -0.607 ----- -0.360 RESID 236 (K): -0.388 0.333 -1.220 -1.628 0.447 0.429 RESID 237 (I): 9.224 -0.068 0.001 0.555 1.512 0.625 RESID 238 (A): 3.376 -0.191 1.965 0.239 0.653 1.260 RESID 239 (W): -1.768 -0.045 1.935 1.194 -2.921 1.011 RESID 240 (G): -1.518 ----- ----- 0.343 ----- -0.319 RESID 241 (R): ----- 1.218 ----- ----- ----- ----- RESID 242 (Y): -2.484 0.613 0.316 -0.818 -0.379 -1.454 RESID 243 (A): 1.628 0.034 -1.837 0.079 1.559 0.290 RESID 244 (Q): 1.425 -0.145 -0.247 0.091 0.633 0.325 RESID 245 (I): 1.944 0.148 3.746 2.384 -1.268 0.046 RESID 246 (T): -2.221 -0.202 0.728 1.997 0.661 0.561 RESID 247 (N): -1.469 0.515 -3.490 -2.652 0.681 -0.517 RESID 248 (N): -11.113 0.282 0.032 -0.430 0.267 0.127 RESID 249 (P): ----- -0.016 0.000 1.478 0.705 ----- RESID 250 (E): -4.979 0.092 0.756 -0.226 0.370 0.147 RESID 251 (N): -0.902 0.056 -0.074 0.740 1.066 -0.332 RESID 252 (D): -2.590 0.123 0.601 0.324 0.303 0.129 RESID 253 (G): 1.598 ----- -1.406 0.432 ----- 0.544 RESID 254 (C): -6.688 -0.335 -2.051 -1.513 -1.346 0.129 RESID 255 (V): -2.149 -0.187 -1.734 -0.463 1.694 0.468 RESID 256 (N): -1.064 0.319 0.611 -1.584 -2.483 0.579 RESID 257 (A): -0.424 0.088 -0.896 0.171 1.071 -0.222 RESID 258 (V): -1.693 0.556 ----- -1.639 -1.193 0.129 RESID 259 (L): -0.199 -0.799 0.868 2.348 0.195 0.717 RESID 260 (L): 0.022 -0.458 1.246 0.879 -1.986 0.441 DATA CS_STAT_INFO N RMS: 3.524 ppm Count: 84 Average Difference: 0.007 +/- 3.545 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 99 Average Difference: -0.040 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.165 ppm Count: 83 Average Difference: -0.197 +/- 1.155 ppm DATA CS_STAT_INFO CA RMS: 1.241 ppm Count: 88 Average Difference: -0.230 +/- 1.226 ppm DATA CS_STAT_INFO CB RMS: 1.148 ppm Count: 84 Average Difference: -0.084 +/- 1.152 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 85 Average Difference: -0.203 +/- 0.470 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 169 (E): N 123.017 123.017 121.248 1.769 RESID 169 (E): HA 4.218 4.218 4.483 -0.265 RESID 169 (E): C 175.857 175.857 177.719 -1.862 RESID 169 (E): CA 56.438 56.438 56.764 -0.326 RESID 169 (E): CB 30.555 30.555 29.768 0.787 RESID 169 (E): H 8.234 8.234 8.436 -0.202 RESID 170 (R): N 121.590 121.590 119.353 2.237 RESID 170 (R): HA 4.221 4.221 4.449 -0.228 RESID 170 (R): C 175.632 175.632 176.584 -0.952 RESID 170 (R): CA 56.653 56.653 55.345 1.308 RESID 170 (R): CB 30.939 30.939 28.413 2.526 RESID 170 (R): H 8.360 8.360 8.555 -0.195 RESID 171 (F): N 121.537 121.537 122.009 -0.472 RESID 171 (F): HA 4.692 4.692 4.273 0.419 RESID 171 (F): C 175.340 175.340 175.201 0.139 RESID 171 (F): CA 57.515 57.515 60.443 -2.928 RESID 171 (F): CB 39.733 39.733 39.470 0.263 RESID 171 (F): H 8.364 8.364 7.783 0.581 RESID 172 (I): N 123.567 123.567 120.485 3.082 RESID 172 (I): HA 4.175 4.175 3.901 0.274 RESID 172 (I): C 175.368 175.368 174.439 0.929 RESID 172 (I): CA 60.437 60.437 62.532 -2.095 RESID 172 (I): CB 39.111 39.111 37.433 1.678 RESID 172 (I): H 8.357 8.357 7.609 0.748 RESID 173 (R): N 126.630 126.630 124.255 2.375 RESID 173 (R): HA 4.540 4.540 4.630 -0.090 RESID 173 (R): C 174.024 174.024 173.802 0.222 RESID 173 (R): CA 54.026 54.026 52.790 1.236 RESID 173 (R): CB 30.177 30.177 31.607 -1.430 RESID 173 (R): H 8.497 8.497 7.820 0.677 RESID 174 (P): HA 4.432 4.432 4.253 0.179 RESID 174 (P): C 177.033 177.033 175.954 1.079 RESID 174 (P): CA 62.986 62.986 64.942 -1.956 RESID 174 (P): CB 32.146 32.146 32.076 0.070 RESID 175 (M): N 121.354 121.354 113.927 7.427 RESID 175 (M): HA 4.433 4.433 4.646 -0.213 RESID 175 (M): C 176.909 176.909 174.551 2.358 RESID 175 (M): CA 55.790 55.790 55.266 0.524 RESID 175 (M): CB 32.922 32.922 32.778 0.144 RESID 175 (M): H 8.624 8.624 7.730 0.894 RESID 176 (G): N 109.774 109.774 107.476 2.298 RESID 176 (G): C 173.994 173.994 173.644 0.350 RESID 176 (G): CA 45.245 45.245 45.587 -0.342 RESID 176 (G): H 8.521 8.521 8.223 0.298 RESID 177 (L): N 120.972 120.972 118.667 2.305 RESID 177 (L): HA 4.299 4.299 4.181 0.118 RESID 177 (L): C 178.027 178.027 178.157 -0.130 RESID 177 (L): CA 55.010 55.010 54.996 0.014 RESID 177 (L): CB 42.716 42.716 42.508 0.208 RESID 177 (L): H 8.188 8.188 7.672 0.516 RESID 178 (R): N 121.829 121.829 119.412 2.417 RESID 178 (R): HA 3.932 3.932 3.849 0.083 RESID 178 (R): C 175.675 175.675 175.598 0.077 RESID 178 (R): CA 57.426 57.426 57.474 -0.048 RESID 178 (R): CB 30.615 30.615 30.260 0.355 RESID 178 (R): H 8.676 8.676 8.497 0.179 RESID 179 (Y): N 115.195 115.195 117.802 -2.607 RESID 179 (Y): HA 4.660 4.660 4.664 -0.004 RESID 179 (Y): C 174.647 174.647 175.296 -0.649 RESID 179 (Y): CA 56.794 56.794 56.547 0.247 RESID 179 (Y): CB 40.680 40.680 40.759 -0.079 RESID 179 (Y): H 7.149 7.149 7.667 -0.518 RESID 180 (K): N 118.411 118.411 124.176 -5.765 RESID 180 (K): HA 4.467 4.467 4.329 0.138 RESID 180 (K): C 177.159 177.159 175.641 1.518 RESID 180 (K): CA 56.282 56.282 56.316 -0.034 RESID 180 (K): CB 33.887 33.887 31.197 2.690 RESID 180 (K): H 8.749 8.749 8.794 -0.045 RESID 181 (K): N 117.926 117.926 122.120 -4.194 RESID 181 (K): HA 5.144 5.144 5.019 0.125 RESID 181 (K): C 173.760 173.760 175.246 -1.486 RESID 181 (K): CA 54.499 54.499 54.912 -0.413 RESID 181 (K): CB 37.030 37.030 36.597 0.432 RESID 181 (K): H 7.934 7.934 8.015 -0.081 RESID 182 (A): N 121.012 121.012 124.243 -3.231 RESID 182 (A): HA 4.880 4.880 4.641 0.239 RESID 182 (A): C 175.287 175.287 174.996 0.291 RESID 182 (A): CA 49.657 49.657 50.317 -0.660 RESID 182 (A): CB 22.712 22.712 23.076 -0.364 RESID 182 (A): H 9.108 9.108 8.961 0.147 RESID 183 (N): N 120.384 120.384 119.330 1.054 RESID 183 (N): HA 4.865 4.865 4.974 -0.109 RESID 183 (N): C 174.306 174.306 174.551 -0.245 RESID 183 (N): CA 52.808 52.808 51.998 0.810 RESID 183 (N): CB 37.769 37.769 38.874 -1.105 RESID 183 (N): H 9.303 9.303 8.226 1.077 RESID 184 (V): N 130.615 130.615 129.531 1.084 RESID 184 (V): HA 4.780 4.780 4.516 0.264 RESID 184 (V): C 174.479 174.479 175.859 -1.380 RESID 184 (V): CA 61.981 61.981 62.806 -0.825 RESID 184 (V): CB 32.983 32.983 31.866 1.117 RESID 184 (V): H 9.681 9.681 9.010 0.671 RESID 185 (T): N 125.106 125.106 125.666 -0.560 RESID 185 (T): HA 5.321 5.321 4.905 0.416 RESID 185 (T): C 173.324 173.324 173.370 -0.046 RESID 185 (T): CA 61.313 61.313 61.984 -0.671 RESID 185 (T): CB 71.082 71.082 69.978 1.104 RESID 185 (T): H 9.208 9.208 9.204 0.004 RESID 186 (H): N 130.325 130.325 126.291 4.034 RESID 186 (H): HA 4.313 4.313 4.962 -0.649 RESID 186 (H): C 175.745 175.745 174.525 1.220 RESID 186 (H): CA 54.197 54.197 54.263 -0.066 RESID 186 (H): CB 31.902 31.902 30.836 1.066 RESID 186 (H): H 9.248 9.248 9.255 -0.007 RESID 187 (P): HA 4.487 4.487 4.304 0.183 RESID 187 (P): C 177.240 177.240 177.717 -0.477 RESID 187 (P): CA 64.271 64.271 64.941 -0.670 RESID 187 (P): CB 31.891 31.891 31.823 0.068 RESID 188 (T): N 114.479 114.479 111.855 2.624 RESID 188 (T): HA 4.510 4.510 4.179 0.331 RESID 188 (T): CA 63.550 63.550 64.298 -0.748 RESID 188 (T): CB 68.812 68.812 68.614 0.198 RESID 188 (T): H 8.812 8.812 8.357 0.455 RESID 189 (L): N 121.471 121.471 117.080 4.391 RESID 189 (L): HA 4.176 4.176 4.706 -0.530 RESID 189 (L): CA 55.220 55.220 54.019 1.201 RESID 189 (L): CB 42.949 42.949 42.458 0.491 RESID 189 (L): H 8.000 8.000 7.686 0.314 RESID 190 (N): N 114.729 114.729 118.132 -3.403 RESID 190 (N): HA 4.322 4.322 4.442 -0.120 RESID 190 (N): CA 54.349 54.349 54.334 0.015 RESID 190 (N): CB 36.868 36.868 37.574 -0.706 RESID 190 (N): H 8.439 8.439 8.305 0.134 RESID 191 (V): N 112.177 112.177 119.497 -7.320 RESID 191 (V): HA 4.657 4.657 4.500 0.157 RESID 191 (V): CA 59.835 59.835 60.509 -0.674 RESID 191 (V): CB 35.804 35.804 35.875 -0.071 RESID 191 (V): H 6.876 6.876 7.834 -0.958 RESID 192 (T): N 121.905 121.905 122.284 -0.379 RESID 192 (T): HA 5.592 5.592 5.641 -0.049 RESID 192 (T): CA 61.990 61.990 60.229 1.761 RESID 192 (T): CB 70.701 70.701 69.642 1.058 RESID 192 (T): H 8.846 8.846 8.221 0.625 RESID 193 (V): N 123.840 123.840 123.149 0.691 RESID 193 (V): HA 4.589 4.589 4.653 -0.064 RESID 193 (V): C 174.017 174.017 173.653 0.364 RESID 193 (V): CA 59.411 59.411 59.979 -0.568 RESID 193 (V): CB 35.872 35.872 35.228 0.644 RESID 193 (V): H 9.208 9.208 9.048 0.160 RESID 194 (Q): N 124.177 124.177 123.791 0.386 RESID 194 (Q): HA 5.346 5.346 5.017 0.329 RESID 194 (Q): C 175.635 175.635 174.948 0.687 RESID 194 (Q): CA 55.482 55.482 55.741 -0.259 RESID 194 (Q): CB 29.928 29.928 29.568 0.360 RESID 194 (Q): H 8.734 8.734 8.507 0.227 RESID 195 (L): N 125.422 125.422 127.210 -1.788 RESID 195 (L): HA 5.256 5.256 4.953 0.303 RESID 195 (L): C 174.002 174.002 174.141 -0.139 RESID 195 (L): CA 51.352 51.352 50.636 0.716 RESID 195 (L): CB 45.187 45.187 43.683 1.504 RESID 195 (L): H 9.093 9.093 8.792 0.301 RESID 196 (P): HA 4.778 4.778 4.781 -0.003 RESID 196 (P): C 176.333 176.333 176.437 -0.104 RESID 196 (P): CA 62.654 62.654 62.428 0.226 RESID 196 (P): CB 33.095 33.095 32.193 0.902 RESID 197 (I): N 122.038 122.038 121.765 0.273 RESID 197 (I): HA 4.103 4.103 4.155 -0.052 RESID 197 (I): C 176.160 176.160 176.037 0.123 RESID 197 (I): CA 62.084 62.084 61.287 0.797 RESID 197 (I): CB 39.113 39.113 38.283 0.830 RESID 197 (I): H 8.048 8.048 8.607 -0.559 RESID 198 (L): N 127.609 127.609 127.346 0.263 RESID 198 (L): HA 4.469 4.469 4.302 0.167 RESID 198 (L): C 177.255 177.255 177.026 0.229 RESID 198 (L): CA 56.144 56.144 56.389 -0.245 RESID 198 (L): CB 43.788 43.788 41.986 1.802 RESID 198 (L): H 9.379 9.379 8.957 0.422 RESID 199 (S): N 110.208 110.208 111.151 -0.943 RESID 199 (S): HA 4.608 4.608 4.778 -0.170 RESID 199 (S): C 172.068 172.068 172.398 -0.330 RESID 199 (S): CA 58.459 58.459 57.990 0.469 RESID 199 (S): CB 64.522 64.522 66.049 -1.526 RESID 199 (S): H 7.790 7.790 7.574 0.216 RESID 200 (V): N 119.417 119.417 118.737 0.680 RESID 200 (V): HA 4.461 4.461 4.715 -0.254 RESID 200 (V): C 175.181 175.181 174.908 0.273 RESID 200 (V): CA 61.961 61.961 60.424 1.537 RESID 200 (V): CB 34.174 34.174 34.464 -0.290 RESID 200 (V): H 8.801 8.801 8.414 0.387 RESID 201 (K): N 128.363 128.363 124.799 3.564 RESID 201 (K): HA 4.285 4.285 4.770 -0.485 RESID 201 (K): C 176.327 176.327 175.563 0.764 RESID 201 (K): CA 56.231 56.231 54.751 1.480 RESID 201 (K): CB 33.008 33.008 36.743 -3.736 RESID 201 (K): H 8.792 8.792 8.795 -0.003 RESID 202 (K): N 124.034 124.034 122.022 2.012 RESID 202 (K): HA 4.277 4.277 4.457 -0.180 RESID 202 (K): C 175.309 175.309 175.838 -0.529 RESID 202 (K): CA 56.737 56.737 55.085 1.652 RESID 202 (K): CB 34.051 34.051 33.150 0.901 RESID 202 (K): H 8.459 8.459 8.449 0.010 RESID 203 (N): N 124.113 124.113 122.113 2.000 RESID 203 (N): HA 5.122 5.122 4.694 0.428 RESID 203 (N): C 174.325 174.325 174.827 -0.502 RESID 203 (N): CA 50.724 50.724 52.295 -1.571 RESID 203 (N): CB 39.436 39.436 38.480 0.956 RESID 203 (N): H 8.807 8.807 8.766 0.041 RESID 204 (P): HA 4.338 4.338 4.333 0.005 RESID 204 (P): C 177.070 177.070 177.093 -0.023 RESID 204 (P): CA 64.056 64.056 64.911 -0.855 RESID 204 (P): CB 32.210 32.210 32.071 0.139 RESID 205 (S): N 113.405 113.405 111.803 1.602 RESID 205 (S): HA 4.409 4.409 4.581 -0.172 RESID 205 (S): C 173.886 173.886 174.120 -0.234 RESID 205 (S): CA 59.106 59.106 58.494 0.612 RESID 205 (S): CB 63.490 63.490 63.972 -0.482 RESID 205 (S): H 8.208 8.208 8.193 0.015 RESID 206 (N): N 119.676 119.676 122.005 -2.329 RESID 206 (N): HA 4.991 4.991 5.084 -0.093 RESID 206 (N): C 173.507 173.507 173.438 0.069 RESID 206 (N): CB 39.013 39.013 38.744 0.269 RESID 206 (N): H 7.858 7.858 8.076 -0.218 RESID 207 (P): HA 4.468 4.468 4.568 -0.100 RESID 207 (P): C 177.593 177.593 176.477 1.116 RESID 207 (P): CA 64.074 64.074 62.407 1.667 RESID 207 (P): CB 32.192 32.192 33.049 -0.857 RESID 208 (L): N 119.718 119.718 118.946 0.772 RESID 208 (L): HA 4.249 4.249 4.171 0.078 RESID 208 (L): C 177.857 177.857 178.226 -0.369 RESID 208 (L): CA 56.117 56.117 54.451 1.666 RESID 208 (L): CB 41.737 41.737 42.466 -0.729 RESID 208 (L): H 8.262 8.262 8.065 0.197 RESID 209 (Y): N 118.906 118.906 119.761 -0.855 RESID 209 (Y): HA 4.579 4.579 4.353 0.226 RESID 209 (Y): C 176.746 176.746 176.869 -0.123 RESID 209 (Y): CB 37.843 37.843 38.669 -0.826 RESID 209 (Y): H 7.898 7.898 8.755 -0.857 RESID 210 (T): N 115.113 115.113 110.876 4.237 RESID 210 (T): HA 4.513 4.513 4.389 0.124 RESID 210 (T): C 175.002 175.002 174.439 0.563 RESID 210 (T): CA 63.531 63.531 63.325 0.206 RESID 210 (T): CB 69.387 69.387 69.745 -0.357 RESID 210 (T): H 7.913 7.913 8.348 -0.435 RESID 211 (Q): N 121.898 121.898 115.188 6.710 RESID 211 (Q): HA 4.259 4.259 4.330 -0.071 RESID 211 (Q): C 176.295 176.295 174.443 1.852 RESID 211 (Q): CA 56.469 56.469 56.167 0.302 RESID 211 (Q): CB 29.197 29.197 29.488 -0.291 RESID 211 (Q): H 8.260 8.260 8.466 -0.206 RESID 212 (L): N 120.746 120.746 116.173 4.573 RESID 212 (L): HA 4.304 4.304 4.988 -0.684 RESID 212 (L): C 177.850 177.850 177.228 0.622 RESID 212 (L): CA 55.182 55.182 54.648 0.534 RESID 212 (L): CB 42.721 42.721 42.978 -0.257 RESID 212 (L): H 8.188 8.188 7.416 0.772 RESID 213 (G): N 109.048 109.048 108.539 0.509 RESID 213 (G): C 173.603 173.603 174.539 -0.936 RESID 213 (G): CA 45.704 45.704 45.767 -0.063 RESID 213 (G): H 8.403 8.403 8.554 -0.151 RESID 214 (V): N 118.773 118.773 120.493 -1.720 RESID 214 (V): HA 4.072 4.072 4.176 -0.104 RESID 214 (V): C 175.476 175.476 175.038 0.438 RESID 214 (V): CA 62.328 62.328 61.406 0.922 RESID 214 (V): CB 32.775 32.775 32.400 0.375 RESID 214 (V): H 7.664 7.664 7.706 -0.042 RESID 215 (L): N 125.164 125.164 125.346 -0.182 RESID 215 (L): HA 4.501 4.501 4.604 -0.103 RESID 215 (L): C 175.367 175.367 175.991 -0.624 RESID 215 (L): CA 54.124 54.124 53.682 0.442 RESID 215 (L): CB 41.988 41.988 43.950 -1.962 RESID 215 (L): H 8.596 8.596 8.138 0.458 RESID 216 (T): N 111.230 111.230 117.833 -6.603 RESID 216 (T): HA 4.747 4.747 4.209 0.538 RESID 216 (T): C 174.661 174.661 173.999 0.662 RESID 216 (T): CA 59.046 59.046 60.820 -1.774 RESID 216 (T): CB 72.100 72.100 69.463 2.637 RESID 216 (T): H 7.301 7.301 8.337 -1.036 RESID 217 (K): N 125.488 125.488 125.091 0.397 RESID 217 (K): HA 3.919 3.919 4.404 -0.485 RESID 217 (K): C 177.698 177.698 177.701 -0.003 RESID 217 (K): CA 59.931 59.931 56.407 3.525 RESID 217 (K): CB 32.341 32.341 32.741 -0.400 RESID 217 (K): H 9.199 9.199 8.038 1.161 RESID 218 (G): N 115.540 115.540 111.829 3.711 RESID 218 (G): C 174.609 174.609 174.365 0.244 RESID 218 (G): CA 44.893 44.893 44.892 0.000 RESID 218 (G): H 8.911 8.911 9.153 -0.242 RESID 219 (T): N 119.730 119.730 117.997 1.733 RESID 219 (T): HA 4.214 4.214 4.262 -0.048 RESID 219 (T): C 172.870 172.870 174.208 -1.338 RESID 219 (T): CA 65.228 65.228 64.302 0.926 RESID 219 (T): CB 69.773 69.773 69.401 0.372 RESID 219 (T): H 8.284 8.284 7.384 0.900 RESID 220 (I): N 127.765 127.765 127.500 0.265 RESID 220 (I): HA 5.078 5.078 4.579 0.499 RESID 220 (I): C 175.269 175.269 175.057 0.212 RESID 220 (I): CA 59.781 59.781 59.778 0.003 RESID 220 (I): CB 37.135 37.135 37.079 0.056 RESID 220 (I): H 9.105 9.105 8.085 1.020 RESID 221 (I): N 119.664 119.664 121.433 -1.769 RESID 221 (I): HA 5.130 5.130 5.279 -0.149 RESID 221 (I): C 173.366 173.366 174.132 -0.766 RESID 221 (I): CA 58.756 58.756 58.514 0.242 RESID 221 (I): CB 41.040 41.040 42.894 -1.854 RESID 221 (I): H 9.396 9.396 9.276 0.120 RESID 222 (E): N 124.036 124.036 122.557 1.479 RESID 222 (E): HA 5.224 5.224 4.959 0.265 RESID 222 (E): C 176.422 176.422 175.173 1.249 RESID 222 (E): CA 53.934 53.934 54.592 -0.658 RESID 222 (E): CB 31.947 31.947 32.169 -0.222 RESID 222 (E): H 8.925 8.925 8.734 0.191 RESID 223 (V): N 120.364 120.364 119.049 1.315 RESID 223 (V): HA 5.241 5.241 4.660 0.581 RESID 223 (V): C 174.299 174.299 173.495 0.804 RESID 223 (V): CA 58.105 58.105 59.023 -0.918 RESID 223 (V): CB 34.749 34.749 35.550 -0.801 RESID 223 (V): H 9.263 9.263 8.842 0.421 RESID 224 (N): N 117.075 117.075 120.164 -3.089 RESID 224 (N): HA 4.823 4.823 4.936 -0.113 RESID 224 (N): C 175.775 175.775 175.461 0.314 RESID 224 (N): CA 51.676 51.676 51.864 -0.188 RESID 224 (N): CB 38.253 38.253 39.301 -1.048 RESID 224 (N): H 8.145 8.145 8.947 -0.802 RESID 225 (V): N 118.114 118.114 129.010 -10.896 RESID 225 (V): HA 4.208 4.208 4.150 0.058 RESID 225 (V): C 176.503 176.503 174.611 1.892 RESID 225 (V): CA 61.270 61.270 63.035 -1.765 RESID 225 (V): CB 31.535 31.535 29.899 1.636 RESID 225 (V): H 8.061 8.061 8.605 -0.544 RESID 226 (S): N 117.767 117.767 119.819 -2.052 RESID 226 (S): HA 4.106 4.106 4.460 -0.354 RESID 226 (S): CB 63.326 63.326 63.668 -0.342 RESID 226 (S): H 8.288 8.288 8.362 -0.074 RESID 227 (D): HA 4.592 4.592 4.401 0.191 RESID 227 (D): C 176.461 176.461 177.975 -1.514 RESID 227 (D): CA 54.798 54.798 56.878 -2.080 RESID 227 (D): CB 40.675 40.675 40.939 -0.264 RESID 227 (D): H 8.328 8.328 7.903 0.425 RESID 228 (L): N 120.955 120.955 115.198 5.757 RESID 228 (L): HA 4.067 4.067 4.108 -0.041 RESID 228 (L): C 178.213 178.213 178.266 -0.053 RESID 228 (L): CA 55.586 55.586 56.217 -0.631 RESID 228 (L): CB 41.627 41.627 41.921 -0.294 RESID 228 (L): H 7.899 7.899 8.012 -0.113 RESID 229 (G): N 107.780 107.780 108.098 -0.318 RESID 229 (G): C 173.938 173.938 174.633 -0.695 RESID 229 (G): CA 45.781 45.781 45.198 0.583 RESID 229 (G): H 8.260 8.260 7.873 0.387 RESID 230 (I): N 119.892 119.892 117.286 2.606 RESID 230 (I): HA 4.195 4.195 4.627 -0.432 RESID 230 (I): C 176.126 176.126 174.688 1.438 RESID 230 (I): CA 61.273 61.273 59.753 1.520 RESID 230 (I): CB 39.055 39.055 40.147 -1.092 RESID 230 (I): H 8.002 8.002 7.484 0.518 RESID 231 (V): N 124.417 124.417 117.103 7.314 RESID 231 (V): HA 4.128 4.128 4.396 -0.268 RESID 231 (V): C 176.584 176.584 175.685 0.899 RESID 231 (V): CA 63.079 63.079 60.909 2.170 RESID 231 (V): CB 32.462 32.462 34.438 -1.976 RESID 231 (V): H 8.356 8.356 8.076 0.280 RESID 232 (T): N 117.583 117.583 117.744 -0.161 RESID 232 (T): HA 4.448 4.448 4.197 0.251 RESID 232 (T): C 175.049 175.049 174.853 0.196 RESID 232 (T): CA 61.668 61.668 63.322 -1.654 RESID 232 (T): CB 70.458 70.458 69.073 1.385 RESID 232 (T): H 8.227 8.227 8.500 -0.273 RESID 233 (A): N 124.447 124.447 122.895 1.552 RESID 233 (A): HA 4.307 4.307 4.467 -0.160 RESID 233 (A): C 178.159 178.159 175.982 2.177 RESID 233 (A): CA 53.632 53.632 51.942 1.690 RESID 233 (A): CB 18.917 18.917 19.515 -0.598 RESID 233 (A): H 8.526 8.526 7.592 0.934 RESID 234 (S): N 112.507 112.507 115.712 -3.205 RESID 234 (S): HA 4.428 4.428 4.042 0.386 RESID 234 (S): C 175.019 175.019 174.558 0.461 RESID 234 (S): CA 58.865 58.865 59.087 -0.221 RESID 234 (S): CB 63.512 63.512 62.868 0.644 RESID 234 (S): H 8.218 8.218 8.858 -0.640 RESID 235 (G): N 110.835 110.835 106.426 4.409 RESID 235 (G): C 173.963 173.963 175.218 -1.255 RESID 235 (G): CA 45.331 45.331 45.476 -0.145 RESID 235 (G): H 8.220 8.220 8.220 0.000 RESID 236 (K): N 120.718 120.718 120.494 0.224 RESID 236 (K): HA 4.459 4.459 3.908 0.551 RESID 236 (K): C 176.376 176.376 176.443 -0.067 RESID 236 (K): CA 56.306 56.306 58.665 -2.359 RESID 236 (K): CB 33.055 33.055 32.745 0.310 RESID 236 (K): H 8.236 8.236 7.895 0.341 RESID 237 (I): N 121.996 121.996 110.389 11.607 RESID 237 (I): HA 4.260 4.260 4.480 -0.220 RESID 237 (I): C 175.363 175.363 174.721 0.642 RESID 237 (I): CA 60.337 60.337 58.952 1.385 RESID 237 (I): CB 38.979 38.979 37.613 1.366 RESID 237 (I): H 8.219 8.219 7.434 0.785 RESID 238 (A): N 128.866 128.866 125.089 3.777 RESID 238 (A): HA 4.551 4.551 4.553 -0.002 RESID 238 (A): C 178.539 178.539 176.241 2.298 RESID 238 (A): CA 52.152 52.152 51.650 0.502 RESID 238 (A): CB 19.485 19.485 18.987 0.498 RESID 238 (A): H 8.666 8.666 7.133 1.533 RESID 239 (W): N 125.192 125.192 122.262 2.930 RESID 239 (W): HA 4.553 4.553 4.664 -0.111 RESID 239 (W): C 176.067 176.067 174.798 1.269 RESID 239 (W): CA 58.255 58.255 56.714 1.541 RESID 239 (W): CB 29.110 29.110 32.121 -3.011 RESID 239 (W): H 8.919 8.919 7.678 1.241 RESID 240 (G): N 110.297 110.297 108.859 1.438 RESID 240 (G): CA 44.765 44.765 45.351 -0.586 RESID 240 (G): H 7.861 7.861 8.645 -0.784 RESID 241 (R): HA 5.449 5.449 4.770 0.679 RESID 242 (Y): N 115.177 115.177 117.887 -2.710 RESID 242 (Y): HA 5.856 5.856 5.396 0.460 RESID 242 (Y): C 175.079 175.079 174.850 0.229 RESID 242 (Y): CA 56.324 56.324 57.044 -0.720 RESID 242 (Y): CB 41.276 41.276 42.104 -0.828 RESID 242 (Y): H 7.157 7.157 8.780 -1.623 RESID 243 (A): N 123.753 123.753 122.241 1.512 RESID 243 (A): HA 5.180 5.180 5.180 -0.000 RESID 243 (A): C 173.394 173.394 175.230 -1.836 RESID 243 (A): CA 50.169 50.169 49.932 0.237 RESID 243 (A): CB 24.353 24.353 22.914 1.439 RESID 243 (A): H 9.561 9.561 9.186 0.375 RESID 244 (Q): N 121.500 121.500 119.429 2.071 RESID 244 (Q): HA 5.176 5.176 5.513 -0.337 RESID 244 (Q): C 175.512 175.512 175.781 -0.269 RESID 244 (Q): CA 53.952 53.952 53.663 0.289 RESID 244 (Q): CB 32.242 32.242 31.934 0.308 RESID 244 (Q): H 9.210 9.210 8.737 0.473 RESID 245 (I): N 127.583 127.583 126.656 0.927 RESID 245 (I): HA 4.438 4.438 4.298 0.140 RESID 245 (I): C 178.905 178.905 175.101 3.804 RESID 245 (I): CA 64.004 64.004 61.815 2.189 RESID 245 (I): CB 37.597 37.597 38.755 -1.158 RESID 245 (I): H 9.191 9.191 9.108 0.083 RESID 246 (T): N 120.784 120.784 122.694 -1.910 RESID 246 (T): HA 4.449 4.449 4.711 -0.262 RESID 246 (T): C 173.716 173.716 172.747 0.969 RESID 246 (T): CA 61.873 61.873 60.013 1.860 RESID 246 (T): CB 70.087 70.087 69.752 0.335 RESID 246 (T): H 9.423 9.423 8.991 0.432 RESID 247 (N): N 125.130 125.130 126.823 -1.693 RESID 247 (N): HA 5.081 5.081 4.709 0.372 RESID 247 (N): C 170.873 170.873 174.455 -3.582 RESID 247 (N): CA 51.058 51.058 53.042 -1.984 RESID 247 (N): CB 39.295 39.295 38.585 0.710 RESID 247 (N): H 8.137 8.137 8.686 -0.549 RESID 248 (N): N 113.422 113.422 120.079 -6.657 RESID 248 (N): HA 5.454 5.454 5.167 0.287 RESID 248 (N): C 173.800 173.800 173.877 -0.077 RESID 248 (N): CA 50.069 50.069 50.644 -0.575 RESID 248 (N): CB 39.193 39.193 38.897 0.296 RESID 248 (N): H 8.056 8.056 7.927 0.129 RESID 249 (P): HA 4.409 4.409 4.400 0.009 RESID 249 (P): C 177.834 177.834 177.997 -0.163 RESID 249 (P): CA 65.750 65.750 64.703 1.047 RESID 249 (P): CB 32.889 32.889 31.757 1.132 RESID 250 (E): N 115.320 115.320 118.897 -3.577 RESID 250 (E): HA 4.202 4.202 4.085 0.117 RESID 250 (E): C 177.711 177.711 177.166 0.545 RESID 250 (E): CA 58.733 58.733 58.917 -0.184 RESID 250 (E): CB 29.012 29.012 28.640 0.372 RESID 250 (E): H 9.024 9.024 8.763 0.261 RESID 251 (N): N 115.277 115.277 116.843 -1.566 RESID 251 (N): HA 4.824 4.824 4.725 0.099 RESID 251 (N): C 176.589 176.589 176.684 -0.095 RESID 251 (N): CA 54.412 54.412 54.232 0.180 RESID 251 (N): CB 40.176 40.176 39.297 0.878 RESID 251 (N): H 7.607 7.607 7.650 -0.043 RESID 252 (D): N 117.480 117.480 117.836 -0.356 RESID 252 (D): HA 4.624 4.624 4.729 -0.105 RESID 252 (D): C 177.836 177.836 177.045 0.791 RESID 252 (D): CA 55.792 55.792 54.130 1.662 RESID 252 (D): CB 42.149 42.149 42.425 -0.276 RESID 252 (D): H 8.071 8.071 8.063 0.008 RESID 253 (G): N 108.124 108.124 107.156 0.968 RESID 253 (G): C 172.696 172.696 174.282 -1.586 RESID 253 (G): CA 46.109 46.109 45.395 0.714 RESID 253 (G): H 8.532 8.532 7.971 0.561 RESID 254 (C): N 110.686 110.686 117.367 -6.681 RESID 254 (C): HA 4.377 4.377 4.715 -0.338 RESID 254 (C): C 171.564 171.564 173.690 -2.126 RESID 254 (C): CA 54.893 54.893 56.753 -1.860 RESID 254 (C): CB 29.976 29.976 31.408 -1.432 RESID 254 (C): H 7.396 7.396 7.567 -0.171 RESID 255 (V): N 120.342 120.342 122.295 -1.953 RESID 255 (V): HA 4.073 4.073 4.038 0.035 RESID 255 (V): C 173.260 173.260 174.361 -1.101 RESID 255 (V): CA 62.205 62.205 63.118 -0.913 RESID 255 (V): CB 33.342 33.342 30.928 2.414 RESID 255 (V): H 9.075 9.075 8.392 0.683 RESID 256 (N): N 125.659 125.659 126.583 -0.924 RESID 256 (N): HA 5.524 5.524 5.268 0.256 RESID 256 (N): C 174.084 174.084 173.439 0.645 RESID 256 (N): CA 50.789 50.789 51.713 -0.924 RESID 256 (N): CB 39.608 39.608 42.474 -2.866 RESID 256 (N): H 8.588 8.588 8.005 0.583 RESID 257 (A): N 123.453 123.453 122.904 0.549 RESID 257 (A): HA 5.336 5.336 5.182 0.154 RESID 257 (A): C 173.777 173.777 174.784 -1.007 RESID 257 (A): CA 50.698 50.698 50.027 0.671 RESID 257 (A): CB 24.179 24.179 22.826 1.353 RESID 257 (A): H 8.966 8.966 9.150 -0.184 RESID 258 (V): N 120.758 120.758 122.797 -2.039 RESID 258 (V): HA 5.036 5.036 4.895 0.141 RESID 258 (V): CA 58.376 58.376 59.183 -0.807 RESID 258 (V): CB 34.600 34.600 34.986 -0.386 RESID 258 (V): H 8.959 8.959 8.884 0.075 RESID 259 (L): N 130.103 130.103 129.857 0.246 RESID 259 (L): HA 3.949 3.949 4.559 -0.610 RESID 259 (L): C 176.255 176.255 175.619 0.636 RESID 259 (L): CA 55.787 55.787 53.624 2.163 RESID 259 (L): CB 44.138 44.138 43.147 0.992 RESID 259 (L): H 8.540 8.540 8.030 0.510 RESID 260 (L): N 125.895 125.895 127.164 -1.269 RESID 260 (L): HA 4.384 4.384 4.727 -0.343 RESID 260 (L): C 176.602 176.602 175.939 0.663 RESID 260 (L): CA 55.241 55.241 54.359 0.882 RESID 260 (L): CB 40.474 40.474 40.642 -0.168 RESID 260 (L): H 8.361 8.361 7.892 0.469 N HA C CA CB H RESID 170 (R): 2.237 -0.228 -0.952 1.308 2.526 -0.195 RESID 171 (F): -0.472 0.419 0.139 -2.928 0.263 0.581 RESID 172 (I): 3.082 0.274 0.929 -2.095 1.678 0.748 RESID 173 (R): 2.375 -0.090 0.222 1.236 -1.430 0.677 RESID 174 (P): ----- 0.179 1.079 -1.956 0.070 ----- RESID 175 (M): 7.427 -0.213 2.358 0.524 0.144 0.894 RESID 176 (G): 2.298 ----- 0.350 -0.342 ----- 0.298 RESID 177 (L): 2.305 0.118 -0.130 0.014 0.208 0.516 RESID 178 (R): 2.417 0.083 0.077 -0.048 0.355 0.179 RESID 179 (Y): -2.607 -0.004 -0.649 0.247 -0.079 -0.518 RESID 180 (K): -5.765 0.138 1.518 -0.034 2.690 -0.045 RESID 181 (K): -4.194 0.125 -1.486 -0.413 0.432 -0.081 RESID 182 (A): -3.231 0.239 0.291 -0.660 -0.364 0.147 RESID 183 (N): 1.054 -0.109 -0.245 0.810 -1.105 1.077 RESID 184 (V): 1.084 0.264 -1.380 -0.825 1.117 0.671 RESID 185 (T): -0.560 0.416 -0.046 -0.671 1.104 0.004 RESID 186 (H): 4.034 -0.649 1.220 -0.066 1.066 -0.007 RESID 187 (P): ----- 0.183 -0.477 -0.670 0.068 ----- RESID 188 (T): 2.624 0.331 ----- -0.748 0.198 0.455 RESID 189 (L): 4.391 -0.530 ----- 1.201 0.491 0.314 RESID 190 (N): -3.403 -0.120 ----- 0.015 -0.706 0.134 RESID 191 (V): -7.320 0.157 ----- -0.674 -0.071 -0.958 RESID 192 (T): -0.379 -0.049 ----- 1.761 1.058 0.625 RESID 193 (V): 0.691 -0.064 0.364 -0.568 0.644 0.160 RESID 194 (Q): 0.386 0.329 0.687 -0.259 0.360 0.227 RESID 195 (L): -1.788 0.303 -0.139 0.716 1.504 0.301 RESID 196 (P): ----- -0.003 -0.104 0.226 0.902 ----- RESID 197 (I): 0.273 -0.052 0.123 0.797 0.830 -0.559 RESID 198 (L): 0.263 0.167 0.229 -0.245 1.802 0.422 RESID 199 (S): -0.943 -0.170 -0.330 0.469 -1.526 0.216 RESID 200 (V): 0.680 -0.254 0.273 1.537 -0.290 0.387 RESID 201 (K): 3.564 -0.485 0.764 1.480 -3.736 -0.003 RESID 202 (K): 2.012 -0.180 -0.529 1.652 0.901 0.010 RESID 203 (N): 2.000 0.428 -0.502 -1.571 0.956 0.041 RESID 204 (P): ----- 0.005 -0.023 -0.855 0.139 ----- RESID 205 (S): 1.602 -0.172 -0.234 0.612 -0.482 0.015 RESID 206 (N): -2.329 -0.093 0.069 ----- 0.269 -0.218 RESID 207 (P): ----- -0.100 1.116 1.667 -0.857 ----- RESID 208 (L): 0.772 0.078 -0.369 1.666 -0.729 0.197 RESID 209 (Y): -0.855 0.226 -0.123 ----- -0.826 -0.857 RESID 210 (T): 4.237 0.124 0.563 0.206 -0.357 -0.435 RESID 211 (Q): 6.710 -0.071 1.852 0.302 -0.291 -0.206 RESID 212 (L): 4.573 -0.684 0.622 0.534 -0.257 0.772 RESID 213 (G): 0.509 ----- -0.936 -0.063 ----- -0.151 RESID 214 (V): -1.720 -0.104 0.438 0.922 0.375 -0.042 RESID 215 (L): -0.182 -0.103 -0.624 0.442 -1.962 0.458 RESID 216 (T): -6.603 0.538 0.662 -1.774 2.637 -1.036 RESID 217 (K): 0.397 -0.485 -0.003 3.525 -0.400 1.161 RESID 218 (G): 3.711 ----- 0.244 0.000 ----- -0.242 RESID 219 (T): 1.733 -0.048 -1.338 0.926 0.372 0.900 RESID 220 (I): 0.265 0.499 0.212 0.003 0.056 1.020 RESID 221 (I): -1.769 -0.149 -0.766 0.242 -1.854 0.120 RESID 222 (E): 1.479 0.265 1.249 -0.658 -0.222 0.191 RESID 223 (V): 1.315 0.581 0.804 -0.918 -0.801 0.421 RESID 224 (N): -3.089 -0.113 0.314 -0.188 -1.048 -0.802 RESID 225 (V): -10.896 0.058 1.892 -1.765 1.636 -0.544 RESID 226 (S): -2.052 -0.354 ----- ----- -0.342 -0.074 RESID 227 (D): ----- 0.191 -1.514 -2.080 -0.264 0.425 RESID 228 (L): 5.757 -0.041 -0.053 -0.631 -0.294 -0.113 RESID 229 (G): -0.318 ----- -0.695 0.583 ----- 0.387 RESID 230 (I): 2.606 -0.432 1.438 1.520 -1.092 0.518 RESID 231 (V): 7.314 -0.268 0.899 2.170 -1.976 0.280 RESID 232 (T): -0.161 0.251 0.196 -1.654 1.385 -0.273 RESID 233 (A): 1.552 -0.160 2.177 1.690 -0.598 0.934 RESID 234 (S): -3.205 0.386 0.461 -0.221 0.644 -0.640 RESID 235 (G): 4.409 ----- -1.255 -0.145 ----- 0.000 RESID 236 (K): 0.224 0.551 -0.067 -2.359 0.310 0.341 RESID 237 (I): 11.607 -0.220 0.642 1.385 1.366 0.785 RESID 238 (A): 3.777 -0.002 2.298 0.502 0.498 1.533 RESID 239 (W): 2.930 -0.111 1.269 1.541 -3.011 1.241 RESID 240 (G): 1.438 ----- ----- -0.586 ----- -0.784 RESID 241 (R): ----- 0.679 ----- ----- ----- ----- RESID 242 (Y): -2.710 0.460 0.229 -0.720 -0.828 -1.623 RESID 243 (A): 1.512 -0.000 -1.836 0.237 1.439 0.375 RESID 244 (Q): 2.071 -0.337 -0.269 0.289 0.308 0.473 RESID 245 (I): 0.927 0.140 3.804 2.189 -1.158 0.083 RESID 246 (T): -1.910 -0.262 0.969 1.860 0.335 0.432 RESID 247 (N): -1.693 0.372 -3.582 -1.984 0.710 -0.549 RESID 248 (N): -6.657 0.287 -0.077 -0.575 0.296 0.129 RESID 249 (P): ----- 0.009 -0.163 1.047 1.132 ----- RESID 250 (E): -3.577 0.117 0.545 -0.184 0.372 0.261 RESID 251 (N): -1.566 0.099 -0.095 0.180 0.878 -0.043 RESID 252 (D): -0.356 -0.105 0.791 1.662 -0.276 0.008 RESID 253 (G): 0.968 ----- -1.586 0.714 ----- 0.561 RESID 254 (C): -6.681 -0.338 -2.126 -1.860 -1.432 -0.171 RESID 255 (V): -1.953 0.035 -1.101 -0.913 2.414 0.683 RESID 256 (N): -0.924 0.256 0.645 -0.924 -2.866 0.583 RESID 257 (A): 0.549 0.154 -1.007 0.671 1.353 -0.184 RESID 258 (V): -2.039 0.141 ----- -0.807 -0.386 0.075 RESID 259 (L): 0.246 -0.610 0.636 2.163 0.992 0.510 RESID 260 (L): -1.269 -0.343 0.663 0.882 -0.168 0.469 DATA CS_STAT_INFO N RMS: 3.483 ppm Count: 84 Average Difference: -0.321 +/- 3.489 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 99 Average Difference: -0.061 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.106 ppm Count: 83 Average Difference: -0.116 +/- 1.106 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 88 Average Difference: -0.106 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 1.192 ppm Count: 84 Average Difference: -0.095 +/- 1.195 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 85 Average Difference: -0.163 +/- 0.542 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 169 (E): N 123.017 123.017 121.463 1.554 RESID 169 (E): HA 4.218 4.218 4.188 0.030 RESID 169 (E): C 175.857 175.857 176.366 -0.509 RESID 169 (E): CA 56.438 56.438 57.396 -0.958 RESID 169 (E): CB 30.555 30.555 29.561 0.995 RESID 169 (E): H 8.234 8.234 8.370 -0.136 RESID 170 (R): N 121.590 121.590 116.533 5.057 RESID 170 (R): HA 4.221 4.221 4.063 0.158 RESID 170 (R): C 175.632 175.632 175.998 -0.366 RESID 170 (R): CA 56.653 56.653 56.092 0.561 RESID 170 (R): CB 30.939 30.939 28.927 2.012 RESID 170 (R): H 8.360 8.360 8.208 0.152 RESID 171 (F): N 121.537 121.537 120.691 0.846 RESID 171 (F): HA 4.692 4.692 4.261 0.431 RESID 171 (F): C 175.340 175.340 176.733 -1.393 RESID 171 (F): CA 57.515 57.515 59.449 -1.934 RESID 171 (F): CB 39.733 39.733 39.114 0.619 RESID 171 (F): H 8.364 8.364 8.177 0.187 RESID 172 (I): N 123.567 123.567 119.538 4.029 RESID 172 (I): HA 4.175 4.175 4.089 0.086 RESID 172 (I): C 175.368 175.368 175.028 0.340 RESID 172 (I): CA 60.437 60.437 61.010 -0.573 RESID 172 (I): CB 39.111 39.111 38.422 0.688 RESID 172 (I): H 8.357 8.357 7.580 0.777 RESID 173 (R): N 126.630 126.630 127.904 -1.274 RESID 173 (R): HA 4.540 4.540 4.691 -0.151 RESID 173 (R): C 174.024 174.024 174.301 -0.277 RESID 173 (R): CA 54.026 54.026 53.034 0.992 RESID 173 (R): CB 30.177 30.177 31.033 -0.856 RESID 173 (R): H 8.497 8.497 7.959 0.538 RESID 174 (P): HA 4.432 4.432 4.378 0.054 RESID 174 (P): C 177.033 177.033 177.032 0.001 RESID 174 (P): CA 62.986 62.986 65.034 -2.048 RESID 174 (P): CB 32.146 32.146 32.251 -0.105 RESID 175 (M): N 121.354 121.354 114.009 7.345 RESID 175 (M): HA 4.433 4.433 4.668 -0.235 RESID 175 (M): C 176.909 176.909 175.601 1.308 RESID 175 (M): CA 55.790 55.790 54.838 0.952 RESID 175 (M): CB 32.922 32.922 33.767 -0.845 RESID 175 (M): H 8.624 8.624 7.912 0.712 RESID 176 (G): N 109.774 109.774 109.717 0.057 RESID 176 (G): C 173.994 173.994 173.254 0.740 RESID 176 (G): CA 45.245 45.245 44.979 0.266 RESID 176 (G): H 8.521 8.521 7.976 0.545 RESID 177 (L): N 120.972 120.972 120.423 0.549 RESID 177 (L): HA 4.299 4.299 4.808 -0.509 RESID 177 (L): C 178.027 178.027 176.744 1.283 RESID 177 (L): CA 55.010 55.010 52.874 2.136 RESID 177 (L): CB 42.716 42.716 42.791 -0.075 RESID 177 (L): H 8.188 8.188 7.899 0.289 RESID 178 (R): N 121.829 121.829 120.841 0.988 RESID 178 (R): HA 3.932 3.932 3.975 -0.043 RESID 178 (R): C 175.675 175.675 175.539 0.136 RESID 178 (R): CA 57.426 57.426 57.040 0.386 RESID 178 (R): CB 30.615 30.615 30.474 0.141 RESID 178 (R): H 8.676 8.676 8.520 0.156 RESID 179 (Y): N 115.195 115.195 116.838 -1.643 RESID 179 (Y): HA 4.660 4.660 4.767 -0.107 RESID 179 (Y): C 174.647 174.647 174.706 -0.059 RESID 179 (Y): CA 56.794 56.794 55.610 1.184 RESID 179 (Y): CB 40.680 40.680 41.922 -1.242 RESID 179 (Y): H 7.149 7.149 7.619 -0.470 RESID 180 (K): N 118.411 118.411 124.543 -6.132 RESID 180 (K): HA 4.467 4.467 4.400 0.067 RESID 180 (K): C 177.159 177.159 175.221 1.938 RESID 180 (K): CA 56.282 56.282 56.055 0.227 RESID 180 (K): CB 33.887 33.887 31.291 2.596 RESID 180 (K): H 8.749 8.749 8.948 -0.199 RESID 181 (K): N 117.926 117.926 121.362 -3.436 RESID 181 (K): HA 5.144 5.144 4.855 0.289 RESID 181 (K): C 173.760 173.760 175.357 -1.597 RESID 181 (K): CA 54.499 54.499 55.038 -0.539 RESID 181 (K): CB 37.030 37.030 35.842 1.188 RESID 181 (K): H 7.934 7.934 8.033 -0.099 RESID 182 (A): N 121.012 121.012 125.245 -4.233 RESID 182 (A): HA 4.880 4.880 4.835 0.045 RESID 182 (A): C 175.287 175.287 175.239 0.048 RESID 182 (A): CA 49.657 49.657 50.365 -0.708 RESID 182 (A): CB 22.712 22.712 23.022 -0.310 RESID 182 (A): H 9.108 9.108 8.247 0.861 RESID 183 (N): N 120.384 120.384 119.779 0.605 RESID 183 (N): HA 4.865 4.865 4.798 0.067 RESID 183 (N): C 174.306 174.306 174.443 -0.137 RESID 183 (N): CA 52.808 52.808 52.896 -0.088 RESID 183 (N): CB 37.769 37.769 39.149 -1.380 RESID 183 (N): H 9.303 9.303 8.541 0.762 RESID 184 (V): N 130.615 130.615 129.363 1.252 RESID 184 (V): HA 4.780 4.780 4.675 0.105 RESID 184 (V): C 174.479 174.479 175.416 -0.937 RESID 184 (V): CA 61.981 61.981 62.114 -0.133 RESID 184 (V): CB 32.983 32.983 32.221 0.762 RESID 184 (V): H 9.681 9.681 8.900 0.781 RESID 185 (T): N 125.106 125.106 124.728 0.378 RESID 185 (T): HA 5.321 5.321 5.095 0.226 RESID 185 (T): C 173.324 173.324 173.296 0.028 RESID 185 (T): CA 61.313 61.313 61.066 0.246 RESID 185 (T): CB 71.082 71.082 70.435 0.647 RESID 185 (T): H 9.208 9.208 9.051 0.157 RESID 186 (H): N 130.325 130.325 126.126 4.199 RESID 186 (H): HA 4.313 4.313 4.957 -0.644 RESID 186 (H): C 175.745 175.745 174.536 1.209 RESID 186 (H): CA 54.197 54.197 54.271 -0.074 RESID 186 (H): CB 31.902 31.902 30.646 1.256 RESID 186 (H): H 9.248 9.248 9.017 0.231 RESID 187 (P): HA 4.487 4.487 4.325 0.162 RESID 187 (P): C 177.240 177.240 177.801 -0.561 RESID 187 (P): CA 64.271 64.271 65.144 -0.873 RESID 187 (P): CB 31.891 31.891 31.840 0.051 RESID 188 (T): N 114.479 114.479 110.892 3.587 RESID 188 (T): HA 4.510 4.510 4.240 0.270 RESID 188 (T): CA 63.550 63.550 63.926 -0.376 RESID 188 (T): CB 68.812 68.812 68.976 -0.164 RESID 188 (T): H 8.812 8.812 8.242 0.570 RESID 189 (L): N 121.471 121.471 119.710 1.761 RESID 189 (L): HA 4.176 4.176 4.430 -0.254 RESID 189 (L): CA 55.220 55.220 54.670 0.550 RESID 189 (L): CB 42.949 42.949 43.324 -0.375 RESID 189 (L): H 8.000 8.000 7.478 0.522 RESID 190 (N): N 114.729 114.729 117.837 -3.108 RESID 190 (N): HA 4.322 4.322 4.462 -0.140 RESID 190 (N): CA 54.349 54.349 54.348 0.001 RESID 190 (N): CB 36.868 36.868 37.101 -0.233 RESID 190 (N): H 8.439 8.439 8.456 -0.017 RESID 191 (V): N 112.177 112.177 119.307 -7.130 RESID 191 (V): HA 4.657 4.657 4.429 0.228 RESID 191 (V): CA 59.835 59.835 60.100 -0.265 RESID 191 (V): CB 35.804 35.804 35.323 0.481 RESID 191 (V): H 6.876 6.876 7.594 -0.718 RESID 192 (T): N 121.905 121.905 123.877 -1.972 RESID 192 (T): HA 5.592 5.592 5.393 0.199 RESID 192 (T): CA 61.990 61.990 61.328 0.662 RESID 192 (T): CB 70.701 70.701 69.974 0.727 RESID 192 (T): H 8.846 8.846 8.458 0.388 RESID 193 (V): N 123.840 123.840 122.649 1.191 RESID 193 (V): HA 4.589 4.589 4.706 -0.117 RESID 193 (V): C 174.017 174.017 173.628 0.389 RESID 193 (V): CA 59.411 59.411 60.334 -0.923 RESID 193 (V): CB 35.872 35.872 35.353 0.519 RESID 193 (V): H 9.208 9.208 9.006 0.202 RESID 194 (Q): N 124.177 124.177 122.955 1.222 RESID 194 (Q): HA 5.346 5.346 5.133 0.213 RESID 194 (Q): C 175.635 175.635 175.267 0.368 RESID 194 (Q): CA 55.482 55.482 54.886 0.596 RESID 194 (Q): CB 29.928 29.928 29.941 -0.013 RESID 194 (Q): H 8.734 8.734 8.375 0.359 RESID 195 (L): N 125.422 125.422 127.985 -2.563 RESID 195 (L): HA 5.256 5.256 4.882 0.374 RESID 195 (L): C 174.002 174.002 174.143 -0.141 RESID 195 (L): CA 51.352 51.352 51.874 -0.522 RESID 195 (L): CB 45.187 45.187 43.890 1.297 RESID 195 (L): H 9.093 9.093 8.117 0.976 RESID 196 (P): HA 4.778 4.778 4.947 -0.169 RESID 196 (P): C 176.333 176.333 176.402 -0.069 RESID 196 (P): CA 62.654 62.654 62.774 -0.120 RESID 196 (P): CB 33.095 33.095 32.075 1.020 RESID 197 (I): N 122.038 122.038 122.116 -0.078 RESID 197 (I): HA 4.103 4.103 4.071 0.032 RESID 197 (I): C 176.160 176.160 176.368 -0.208 RESID 197 (I): CA 62.084 62.084 58.837 3.247 RESID 197 (I): CB 39.113 39.113 36.711 2.402 RESID 197 (I): H 8.048 8.048 8.563 -0.515 RESID 198 (L): N 127.609 127.609 129.041 -1.432 RESID 198 (L): HA 4.469 4.469 4.309 0.160 RESID 198 (L): C 177.255 177.255 176.855 0.400 RESID 198 (L): CA 56.144 56.144 57.268 -1.124 RESID 198 (L): CB 43.788 43.788 42.735 1.053 RESID 198 (L): H 9.379 9.379 8.472 0.907 RESID 199 (S): N 110.208 110.208 108.689 1.519 RESID 199 (S): HA 4.608 4.608 4.701 -0.093 RESID 199 (S): C 172.068 172.068 172.184 -0.116 RESID 199 (S): CA 58.459 58.459 57.313 1.146 RESID 199 (S): CB 64.522 64.522 64.531 -0.009 RESID 199 (S): H 7.790 7.790 7.578 0.212 RESID 200 (V): N 119.417 119.417 119.288 0.129 RESID 200 (V): HA 4.461 4.461 5.043 -0.582 RESID 200 (V): C 175.181 175.181 174.098 1.083 RESID 200 (V): CA 61.961 61.961 60.105 1.856 RESID 200 (V): CB 34.174 34.174 35.417 -1.243 RESID 200 (V): H 8.801 8.801 8.387 0.414 RESID 201 (K): N 128.363 128.363 122.157 6.206 RESID 201 (K): HA 4.285 4.285 4.809 -0.524 RESID 201 (K): C 176.327 176.327 174.837 1.490 RESID 201 (K): CA 56.231 56.231 54.497 1.734 RESID 201 (K): CB 33.008 33.008 36.065 -3.057 RESID 201 (K): H 8.792 8.792 8.912 -0.120 RESID 202 (K): N 124.034 124.034 120.925 3.109 RESID 202 (K): HA 4.277 4.277 4.241 0.036 RESID 202 (K): C 175.309 175.309 175.785 -0.476 RESID 202 (K): CA 56.737 56.737 56.355 0.382 RESID 202 (K): CB 34.051 34.051 32.803 1.248 RESID 202 (K): H 8.459 8.459 8.487 -0.028 RESID 203 (N): N 124.113 124.113 119.722 4.391 RESID 203 (N): HA 5.122 5.122 4.794 0.328 RESID 203 (N): C 174.325 174.325 175.010 -0.685 RESID 203 (N): CA 50.724 50.724 50.598 0.126 RESID 203 (N): CB 39.436 39.436 37.853 1.583 RESID 203 (N): H 8.807 8.807 8.658 0.149 RESID 204 (P): HA 4.338 4.338 4.410 -0.072 RESID 204 (P): C 177.070 177.070 176.956 0.114 RESID 204 (P): CA 64.056 64.056 64.189 -0.133 RESID 204 (P): CB 32.210 32.210 31.958 0.252 RESID 205 (S): N 113.405 113.405 115.270 -1.865 RESID 205 (S): HA 4.409 4.409 4.669 -0.260 RESID 205 (S): C 173.886 173.886 172.947 0.939 RESID 205 (S): CA 59.106 59.106 58.398 0.708 RESID 205 (S): CB 63.490 63.490 62.945 0.545 RESID 205 (S): H 8.208 8.208 8.161 0.047 RESID 206 (N): N 119.676 119.676 121.009 -1.333 RESID 206 (N): HA 4.991 4.991 5.001 -0.010 RESID 206 (N): C 173.507 173.507 172.389 1.118 RESID 206 (N): CB 39.013 39.013 40.773 -1.760 RESID 206 (N): H 7.858 7.858 7.945 -0.087 RESID 207 (P): HA 4.468 4.468 4.477 -0.009 RESID 207 (P): C 177.593 177.593 175.624 1.969 RESID 207 (P): CA 64.074 64.074 62.910 1.164 RESID 207 (P): CB 32.192 32.192 32.663 -0.471 RESID 208 (L): N 119.718 119.718 121.495 -1.777 RESID 208 (L): HA 4.249 4.249 4.391 -0.142 RESID 208 (L): C 177.857 177.857 178.192 -0.335 RESID 208 (L): CA 56.117 56.117 53.848 2.269 RESID 208 (L): CB 41.737 41.737 43.974 -2.237 RESID 208 (L): H 8.262 8.262 7.915 0.347 RESID 209 (Y): N 118.906 118.906 121.188 -2.282 RESID 209 (Y): HA 4.579 4.579 4.219 0.360 RESID 209 (Y): C 176.746 176.746 176.498 0.248 RESID 209 (Y): CB 37.843 37.843 38.612 -0.769 RESID 209 (Y): H 7.898 7.898 8.474 -0.576 RESID 210 (T): N 115.113 115.113 109.213 5.900 RESID 210 (T): HA 4.513 4.513 3.929 0.584 RESID 210 (T): C 175.002 175.002 176.194 -1.192 RESID 210 (T): CA 63.531 63.531 64.416 -0.885 RESID 210 (T): CB 69.387 69.387 67.849 1.538 RESID 210 (T): H 7.913 7.913 8.416 -0.503 RESID 211 (Q): N 121.898 121.898 119.068 2.830 RESID 211 (Q): HA 4.259 4.259 4.184 0.075 RESID 211 (Q): C 176.295 176.295 176.792 -0.497 RESID 211 (Q): CA 56.469 56.469 58.080 -1.611 RESID 211 (Q): CB 29.197 29.197 28.671 0.527 RESID 211 (Q): H 8.260 8.260 8.569 -0.309 RESID 212 (L): N 120.746 120.746 114.618 6.128 RESID 212 (L): HA 4.304 4.304 4.752 -0.448 RESID 212 (L): C 177.850 177.850 176.275 1.575 RESID 212 (L): CA 55.182 55.182 54.060 1.122 RESID 212 (L): CB 42.721 42.721 41.436 1.285 RESID 212 (L): H 8.188 8.188 7.577 0.611 RESID 213 (G): N 109.048 109.048 108.315 0.733 RESID 213 (G): C 173.603 173.603 173.304 0.299 RESID 213 (G): CA 45.704 45.704 45.286 0.418 RESID 213 (G): H 8.403 8.403 7.647 0.756 RESID 214 (V): N 118.773 118.773 122.686 -3.913 RESID 214 (V): HA 4.072 4.072 4.504 -0.432 RESID 214 (V): C 175.476 175.476 174.118 1.358 RESID 214 (V): CA 62.328 62.328 59.912 2.416 RESID 214 (V): CB 32.775 32.775 34.969 -2.194 RESID 214 (V): H 7.664 7.664 7.714 -0.050 RESID 215 (L): N 125.164 125.164 128.383 -3.219 RESID 215 (L): HA 4.501 4.501 4.686 -0.185 RESID 215 (L): C 175.367 175.367 176.210 -0.843 RESID 215 (L): CA 54.124 54.124 54.185 -0.062 RESID 215 (L): CB 41.988 41.988 43.240 -1.252 RESID 215 (L): H 8.596 8.596 8.342 0.254 RESID 216 (T): N 111.230 111.230 115.654 -4.424 RESID 216 (T): HA 4.747 4.747 4.550 0.197 RESID 216 (T): C 174.661 174.661 173.835 0.826 RESID 216 (T): CA 59.046 59.046 60.494 -1.448 RESID 216 (T): CB 72.100 72.100 70.736 1.364 RESID 216 (T): H 7.301 7.301 8.275 -0.974 RESID 217 (K): N 125.488 125.488 120.199 5.289 RESID 217 (K): HA 3.919 3.919 3.961 -0.042 RESID 217 (K): C 177.698 177.698 177.645 0.053 RESID 217 (K): CA 59.931 59.931 57.038 2.893 RESID 217 (K): CB 32.341 32.341 32.367 -0.026 RESID 217 (K): H 9.199 9.199 8.495 0.704 RESID 218 (G): N 115.540 115.540 110.286 5.254 RESID 218 (G): C 174.609 174.609 174.255 0.354 RESID 218 (G): CA 44.893 44.893 44.782 0.111 RESID 218 (G): H 8.911 8.911 9.233 -0.322 RESID 219 (T): N 119.730 119.730 118.369 1.361 RESID 219 (T): HA 4.214 4.214 4.283 -0.069 RESID 219 (T): C 172.870 172.870 174.253 -1.383 RESID 219 (T): CA 65.228 65.228 64.279 0.949 RESID 219 (T): CB 69.773 69.773 69.293 0.480 RESID 219 (T): H 8.284 8.284 7.386 0.898 RESID 220 (I): N 127.765 127.765 128.016 -0.251 RESID 220 (I): HA 5.078 5.078 4.864 0.214 RESID 220 (I): C 175.269 175.269 175.373 -0.104 RESID 220 (I): CA 59.781 59.781 59.575 0.205 RESID 220 (I): CB 37.135 37.135 37.493 -0.358 RESID 220 (I): H 9.105 9.105 7.968 1.137 RESID 221 (I): N 119.664 119.664 121.156 -1.492 RESID 221 (I): HA 5.130 5.130 5.207 -0.077 RESID 221 (I): C 173.366 173.366 174.296 -0.930 RESID 221 (I): CA 58.756 58.756 58.595 0.161 RESID 221 (I): CB 41.040 41.040 42.588 -1.548 RESID 221 (I): H 9.396 9.396 9.254 0.142 RESID 222 (E): N 124.036 124.036 123.624 0.412 RESID 222 (E): HA 5.224 5.224 4.518 0.706 RESID 222 (E): C 176.422 176.422 175.212 1.210 RESID 222 (E): CA 53.934 53.934 55.263 -1.329 RESID 222 (E): CB 31.947 31.947 31.607 0.341 RESID 222 (E): H 8.925 8.925 8.790 0.135 RESID 223 (V): N 120.364 120.364 121.091 -0.727 RESID 223 (V): HA 5.241 5.241 4.514 0.727 RESID 223 (V): C 174.299 174.299 173.699 0.600 RESID 223 (V): CA 58.105 58.105 59.587 -1.482 RESID 223 (V): CB 34.749 34.749 35.263 -0.514 RESID 223 (V): H 9.263 9.263 8.162 1.101 RESID 224 (N): N 117.075 117.075 120.598 -3.523 RESID 224 (N): HA 4.823 4.823 5.035 -0.212 RESID 224 (N): C 175.775 175.775 176.542 -0.767 RESID 224 (N): CA 51.676 51.676 52.611 -0.935 RESID 224 (N): CB 38.253 38.253 38.813 -0.561 RESID 224 (N): H 8.145 8.145 8.947 -0.801 RESID 225 (V): N 118.114 118.114 119.357 -1.243 RESID 225 (V): HA 4.208 4.208 4.309 -0.101 RESID 225 (V): C 176.503 176.503 176.116 0.387 RESID 225 (V): CA 61.270 61.270 62.840 -1.570 RESID 225 (V): CB 31.535 31.535 31.260 0.275 RESID 225 (V): H 8.061 8.061 8.181 -0.120 RESID 226 (S): N 117.767 117.767 116.962 0.805 RESID 226 (S): HA 4.106 4.106 4.627 -0.521 RESID 226 (S): CB 63.326 63.326 63.570 -0.244 RESID 226 (S): H 8.288 8.288 8.237 0.051 RESID 227 (D): HA 4.592 4.592 4.654 -0.062 RESID 227 (D): C 176.461 176.461 176.838 -0.377 RESID 227 (D): CA 54.798 54.798 54.726 0.072 RESID 227 (D): CB 40.675 40.675 40.919 -0.244 RESID 227 (D): H 8.328 8.328 7.656 0.672 RESID 228 (L): N 120.955 120.955 117.204 3.751 RESID 228 (L): HA 4.067 4.067 4.205 -0.138 RESID 228 (L): C 178.213 178.213 178.264 -0.051 RESID 228 (L): CA 55.586 55.586 55.212 0.374 RESID 228 (L): CB 41.627 41.627 41.392 0.235 RESID 228 (L): H 7.899 7.899 7.571 0.328 RESID 229 (G): N 107.780 107.780 107.714 0.066 RESID 229 (G): C 173.938 173.938 174.288 -0.350 RESID 229 (G): CA 45.781 45.781 45.650 0.131 RESID 229 (G): H 8.260 8.260 8.527 -0.267 RESID 230 (I): N 119.892 119.892 114.540 5.352 RESID 230 (I): HA 4.195 4.195 4.560 -0.365 RESID 230 (I): C 176.126 176.126 175.155 0.971 RESID 230 (I): CA 61.273 61.273 59.151 2.122 RESID 230 (I): CB 39.055 39.055 40.890 -1.835 RESID 230 (I): H 8.002 8.002 7.346 0.656 RESID 231 (V): N 124.417 124.417 117.853 6.564 RESID 231 (V): HA 4.128 4.128 4.340 -0.212 RESID 231 (V): C 176.584 176.584 177.095 -0.511 RESID 231 (V): CA 63.079 63.079 62.255 0.824 RESID 231 (V): CB 32.462 32.462 31.638 0.824 RESID 231 (V): H 8.356 8.356 8.424 -0.068 RESID 232 (T): N 117.583 117.583 117.736 -0.153 RESID 232 (T): HA 4.448 4.448 4.178 0.270 RESID 232 (T): C 175.049 175.049 174.852 0.197 RESID 232 (T): CA 61.668 61.668 64.449 -2.781 RESID 232 (T): CB 70.458 70.458 68.853 1.605 RESID 232 (T): H 8.227 8.227 8.124 0.103 RESID 233 (A): N 124.447 124.447 121.370 3.077 RESID 233 (A): HA 4.307 4.307 4.744 -0.437 RESID 233 (A): C 178.159 178.159 176.703 1.456 RESID 233 (A): CA 53.632 53.632 51.428 2.204 RESID 233 (A): CB 18.917 18.917 19.005 -0.088 RESID 233 (A): H 8.526 8.526 7.713 0.813 RESID 234 (S): N 112.507 112.507 113.715 -1.208 RESID 234 (S): HA 4.428 4.428 4.125 0.303 RESID 234 (S): C 175.019 175.019 174.839 0.180 RESID 234 (S): CA 58.865 58.865 59.889 -1.024 RESID 234 (S): CB 63.512 63.512 61.854 1.658 RESID 234 (S): H 8.218 8.218 8.497 -0.279 RESID 235 (G): N 110.835 110.835 107.240 3.595 RESID 235 (G): C 173.963 173.963 175.550 -1.587 RESID 235 (G): CA 45.331 45.331 45.616 -0.285 RESID 235 (G): H 8.220 8.220 8.340 -0.120 RESID 236 (K): N 120.718 120.718 119.573 1.145 RESID 236 (K): HA 4.459 4.459 4.180 0.279 RESID 236 (K): C 176.376 176.376 177.060 -0.684 RESID 236 (K): CA 56.306 56.306 58.486 -2.180 RESID 236 (K): CB 33.055 33.055 32.259 0.796 RESID 236 (K): H 8.236 8.236 7.648 0.588 RESID 237 (I): N 121.996 121.996 111.641 10.355 RESID 237 (I): HA 4.260 4.260 4.397 -0.137 RESID 237 (I): C 175.363 175.363 175.829 -0.466 RESID 237 (I): CA 60.337 60.337 60.279 0.058 RESID 237 (I): CB 38.979 38.979 37.521 1.458 RESID 237 (I): H 8.219 8.219 7.563 0.656 RESID 238 (A): N 128.866 128.866 124.909 3.957 RESID 238 (A): HA 4.551 4.551 4.521 0.030 RESID 238 (A): C 178.539 178.539 176.475 2.064 RESID 238 (A): CA 52.152 52.152 52.573 -0.421 RESID 238 (A): CB 19.485 19.485 18.722 0.763 RESID 238 (A): H 8.666 8.666 7.384 1.282 RESID 239 (W): N 125.192 125.192 123.175 2.017 RESID 239 (W): HA 4.553 4.553 4.646 -0.093 RESID 239 (W): C 176.067 176.067 175.078 0.989 RESID 239 (W): CA 58.255 58.255 56.475 1.780 RESID 239 (W): CB 29.110 29.110 33.593 -4.483 RESID 239 (W): H 8.919 8.919 7.677 1.242 RESID 240 (G): N 110.297 110.297 109.554 0.743 RESID 240 (G): CA 44.765 44.765 44.919 -0.154 RESID 240 (G): H 7.861 7.861 8.893 -1.032 RESID 241 (R): HA 5.449 5.449 4.809 0.640 RESID 242 (Y): N 115.177 115.177 119.352 -4.175 RESID 242 (Y): HA 5.856 5.856 5.435 0.421 RESID 242 (Y): C 175.079 175.079 175.482 -0.403 RESID 242 (Y): CA 56.324 56.324 57.254 -0.930 RESID 242 (Y): CB 41.276 41.276 40.314 0.962 RESID 242 (Y): H 7.157 7.157 8.755 -1.598 RESID 243 (A): N 123.753 123.753 124.717 -0.964 RESID 243 (A): HA 5.180 5.180 4.884 0.296 RESID 243 (A): C 173.394 173.394 175.574 -2.180 RESID 243 (A): CA 50.169 50.169 49.726 0.443 RESID 243 (A): CB 24.353 24.353 22.319 2.034 RESID 243 (A): H 9.561 9.561 9.115 0.446 RESID 244 (Q): N 121.500 121.500 118.954 2.546 RESID 244 (Q): HA 5.176 5.176 5.217 -0.041 RESID 244 (Q): C 175.512 175.512 175.692 -0.180 RESID 244 (Q): CA 53.952 53.952 53.956 -0.005 RESID 244 (Q): CB 32.242 32.242 31.592 0.650 RESID 244 (Q): H 9.210 9.210 8.927 0.283 RESID 245 (I): N 127.583 127.583 126.844 0.739 RESID 245 (I): HA 4.438 4.438 4.413 0.025 RESID 245 (I): C 178.905 178.905 175.182 3.723 RESID 245 (I): CA 64.004 64.004 61.620 2.384 RESID 245 (I): CB 37.597 37.597 38.875 -1.278 RESID 245 (I): H 9.191 9.191 9.194 -0.003 RESID 246 (T): N 120.784 120.784 123.188 -2.404 RESID 246 (T): HA 4.449 4.449 4.645 -0.196 RESID 246 (T): C 173.716 173.716 172.837 0.879 RESID 246 (T): CA 61.873 61.873 59.547 2.325 RESID 246 (T): CB 70.087 70.087 69.525 0.562 RESID 246 (T): H 9.423 9.423 8.818 0.605 RESID 247 (N): N 125.130 125.130 126.858 -1.728 RESID 247 (N): HA 5.081 5.081 4.647 0.434 RESID 247 (N): C 170.873 170.873 174.572 -3.699 RESID 247 (N): CA 51.058 51.058 52.533 -1.475 RESID 247 (N): CB 39.295 39.295 38.124 1.171 RESID 247 (N): H 8.137 8.137 8.670 -0.533 RESID 248 (N): N 113.422 113.422 120.662 -7.240 RESID 248 (N): HA 5.454 5.454 5.189 0.265 RESID 248 (N): C 173.800 173.800 174.067 -0.267 RESID 248 (N): CA 50.069 50.069 50.930 -0.861 RESID 248 (N): CB 39.193 39.193 38.952 0.241 RESID 248 (N): H 8.056 8.056 9.266 -1.210 RESID 249 (P): HA 4.409 4.409 4.410 -0.001 RESID 249 (P): C 177.834 177.834 178.070 -0.236 RESID 249 (P): CA 65.750 65.750 64.802 0.948 RESID 249 (P): CB 32.889 32.889 31.957 0.931 RESID 250 (E): N 115.320 115.320 118.486 -3.166 RESID 250 (E): HA 4.202 4.202 4.089 0.113 RESID 250 (E): C 177.711 177.711 177.346 0.365 RESID 250 (E): CA 58.733 58.733 58.670 0.062 RESID 250 (E): CB 29.012 29.012 28.948 0.064 RESID 250 (E): H 9.024 9.024 8.562 0.462 RESID 251 (N): N 115.277 115.277 116.683 -1.406 RESID 251 (N): HA 4.824 4.824 4.676 0.148 RESID 251 (N): C 176.589 176.589 176.674 -0.085 RESID 251 (N): CA 54.412 54.412 55.094 -0.682 RESID 251 (N): CB 40.176 40.176 39.787 0.389 RESID 251 (N): H 7.607 7.607 7.680 -0.073 RESID 252 (D): N 117.480 117.480 116.340 1.140 RESID 252 (D): HA 4.624 4.624 4.793 -0.169 RESID 252 (D): C 177.836 177.836 176.908 0.928 RESID 252 (D): CA 55.792 55.792 55.191 0.601 RESID 252 (D): CB 42.149 42.149 42.844 -0.695 RESID 252 (D): H 8.071 8.071 8.292 -0.221 RESID 253 (G): N 108.124 108.124 107.997 0.127 RESID 253 (G): C 172.696 172.696 174.287 -1.591 RESID 253 (G): CA 46.109 46.109 45.861 0.248 RESID 253 (G): H 8.532 8.532 7.896 0.636 RESID 254 (C): N 110.686 110.686 117.505 -6.819 RESID 254 (C): HA 4.377 4.377 4.777 -0.400 RESID 254 (C): C 171.564 171.564 173.511 -1.947 RESID 254 (C): CA 54.893 54.893 56.307 -1.414 RESID 254 (C): CB 29.976 29.976 30.989 -1.013 RESID 254 (C): H 7.396 7.396 7.557 -0.161 RESID 255 (V): N 120.342 120.342 122.114 -1.772 RESID 255 (V): HA 4.073 4.073 4.028 0.045 RESID 255 (V): C 173.260 173.260 174.795 -1.535 RESID 255 (V): CA 62.205 62.205 62.579 -0.374 RESID 255 (V): CB 33.342 33.342 31.364 1.978 RESID 255 (V): H 9.075 9.075 8.767 0.308 RESID 256 (N): N 125.659 125.659 126.316 -0.657 RESID 256 (N): HA 5.524 5.524 5.110 0.414 RESID 256 (N): C 174.084 174.084 173.769 0.315 RESID 256 (N): CA 50.789 50.789 52.751 -1.962 RESID 256 (N): CB 39.608 39.608 41.136 -1.528 RESID 256 (N): H 8.588 8.588 8.207 0.381 RESID 257 (A): N 123.453 123.453 123.079 0.374 RESID 257 (A): HA 5.336 5.336 5.294 0.042 RESID 257 (A): C 173.777 173.777 174.750 -0.973 RESID 257 (A): CA 50.698 50.698 50.340 0.359 RESID 257 (A): CB 24.179 24.179 23.002 1.177 RESID 257 (A): H 8.966 8.966 9.104 -0.138 RESID 258 (V): N 120.758 120.758 121.915 -1.157 RESID 258 (V): HA 5.036 5.036 5.163 -0.127 RESID 258 (V): CA 58.376 58.376 58.697 -0.321 RESID 258 (V): CB 34.600 34.600 36.216 -1.616 RESID 258 (V): H 8.959 8.959 8.851 0.108 RESID 259 (L): N 130.103 130.103 128.917 1.186 RESID 259 (L): HA 3.949 3.949 4.499 -0.550 RESID 259 (L): C 176.255 176.255 175.764 0.491 RESID 259 (L): CA 55.787 55.787 53.936 1.851 RESID 259 (L): CB 44.138 44.138 42.862 1.276 RESID 259 (L): H 8.540 8.540 7.746 0.794 RESID 260 (L): N 125.895 125.895 124.328 1.567 RESID 260 (L): HA 4.384 4.384 4.439 -0.055 RESID 260 (L): C 176.602 176.602 176.035 0.567 RESID 260 (L): CA 55.241 55.241 55.417 -0.176 RESID 260 (L): CB 40.474 40.474 42.014 -1.540 RESID 260 (L): H 8.361 8.361 8.283 0.078 N HA C CA CB H RESID 170 (R): 5.057 0.158 -0.366 0.561 2.012 0.152 RESID 171 (F): 0.846 0.431 -1.393 -1.934 0.619 0.187 RESID 172 (I): 4.029 0.086 0.340 -0.573 0.688 0.777 RESID 173 (R): -1.274 -0.151 -0.277 0.992 -0.856 0.538 RESID 174 (P): ----- 0.054 0.001 -2.048 -0.105 ----- RESID 175 (M): 7.345 -0.235 1.308 0.952 -0.845 0.712 RESID 176 (G): 0.057 ----- 0.740 0.266 ----- 0.545 RESID 177 (L): 0.549 -0.509 1.283 2.136 -0.075 0.289 RESID 178 (R): 0.988 -0.043 0.136 0.386 0.141 0.156 RESID 179 (Y): -1.643 -0.107 -0.059 1.184 -1.242 -0.470 RESID 180 (K): -6.132 0.067 1.938 0.227 2.596 -0.199 RESID 181 (K): -3.436 0.289 -1.597 -0.539 1.188 -0.099 RESID 182 (A): -4.233 0.045 0.048 -0.708 -0.310 0.861 RESID 183 (N): 0.605 0.067 -0.137 -0.088 -1.380 0.762 RESID 184 (V): 1.252 0.105 -0.937 -0.133 0.762 0.781 RESID 185 (T): 0.378 0.226 0.028 0.246 0.647 0.157 RESID 186 (H): 4.199 -0.644 1.209 -0.074 1.256 0.231 RESID 187 (P): ----- 0.162 -0.561 -0.873 0.051 ----- RESID 188 (T): 3.587 0.270 ----- -0.376 -0.164 0.570 RESID 189 (L): 1.761 -0.254 ----- 0.550 -0.375 0.522 RESID 190 (N): -3.108 -0.140 ----- 0.001 -0.233 -0.017 RESID 191 (V): -7.130 0.228 ----- -0.265 0.481 -0.718 RESID 192 (T): -1.972 0.199 ----- 0.662 0.727 0.388 RESID 193 (V): 1.191 -0.117 0.389 -0.923 0.519 0.202 RESID 194 (Q): 1.222 0.213 0.368 0.596 -0.013 0.359 RESID 195 (L): -2.563 0.374 -0.141 -0.522 1.297 0.976 RESID 196 (P): ----- -0.169 -0.069 -0.120 1.020 ----- RESID 197 (I): -0.078 0.032 -0.208 3.247 2.402 -0.515 RESID 198 (L): -1.432 0.160 0.400 -1.124 1.053 0.907 RESID 199 (S): 1.519 -0.093 -0.116 1.146 -0.009 0.212 RESID 200 (V): 0.129 -0.582 1.083 1.856 -1.243 0.414 RESID 201 (K): 6.206 -0.524 1.490 1.734 -3.057 -0.120 RESID 202 (K): 3.109 0.036 -0.476 0.382 1.248 -0.028 RESID 203 (N): 4.391 0.328 -0.685 0.126 1.583 0.149 RESID 204 (P): ----- -0.072 0.114 -0.133 0.252 ----- RESID 205 (S): -1.865 -0.260 0.939 0.708 0.545 0.047 RESID 206 (N): -1.333 -0.010 1.118 ----- -1.760 -0.087 RESID 207 (P): ----- -0.009 1.969 1.164 -0.471 ----- RESID 208 (L): -1.777 -0.142 -0.335 2.269 -2.237 0.347 RESID 209 (Y): -2.282 0.360 0.248 ----- -0.769 -0.576 RESID 210 (T): 5.900 0.584 -1.192 -0.885 1.538 -0.503 RESID 211 (Q): 2.830 0.075 -0.497 -1.611 0.527 -0.309 RESID 212 (L): 6.128 -0.448 1.575 1.122 1.285 0.611 RESID 213 (G): 0.733 ----- 0.299 0.418 ----- 0.756 RESID 214 (V): -3.913 -0.432 1.358 2.416 -2.194 -0.050 RESID 215 (L): -3.219 -0.185 -0.843 -0.062 -1.252 0.254 RESID 216 (T): -4.424 0.197 0.826 -1.448 1.364 -0.974 RESID 217 (K): 5.289 -0.042 0.053 2.893 -0.026 0.704 RESID 218 (G): 5.254 ----- 0.354 0.111 ----- -0.322 RESID 219 (T): 1.361 -0.069 -1.383 0.949 0.480 0.898 RESID 220 (I): -0.251 0.214 -0.104 0.205 -0.358 1.137 RESID 221 (I): -1.492 -0.077 -0.930 0.161 -1.548 0.142 RESID 222 (E): 0.412 0.706 1.210 -1.329 0.341 0.135 RESID 223 (V): -0.727 0.727 0.600 -1.482 -0.514 1.101 RESID 224 (N): -3.523 -0.212 -0.767 -0.935 -0.561 -0.801 RESID 225 (V): -1.243 -0.101 0.387 -1.570 0.275 -0.120 RESID 226 (S): 0.805 -0.521 ----- ----- -0.244 0.051 RESID 227 (D): ----- -0.062 -0.377 0.072 -0.244 0.672 RESID 228 (L): 3.751 -0.138 -0.051 0.374 0.235 0.328 RESID 229 (G): 0.066 ----- -0.350 0.131 ----- -0.267 RESID 230 (I): 5.352 -0.365 0.971 2.122 -1.835 0.656 RESID 231 (V): 6.564 -0.212 -0.511 0.824 0.824 -0.068 RESID 232 (T): -0.153 0.270 0.197 -2.781 1.605 0.103 RESID 233 (A): 3.077 -0.437 1.456 2.204 -0.088 0.813 RESID 234 (S): -1.208 0.303 0.180 -1.024 1.658 -0.279 RESID 235 (G): 3.595 ----- -1.587 -0.285 ----- -0.120 RESID 236 (K): 1.145 0.279 -0.684 -2.180 0.796 0.588 RESID 237 (I): 10.355 -0.137 -0.466 0.058 1.458 0.656 RESID 238 (A): 3.957 0.030 2.064 -0.421 0.763 1.282 RESID 239 (W): 2.017 -0.093 0.989 1.780 -4.483 1.242 RESID 240 (G): 0.743 ----- ----- -0.154 ----- -1.032 RESID 241 (R): ----- 0.640 ----- ----- ----- ----- RESID 242 (Y): -4.175 0.421 -0.403 -0.930 0.962 -1.598 RESID 243 (A): -0.964 0.296 -2.180 0.443 2.034 0.446 RESID 244 (Q): 2.546 -0.041 -0.180 -0.005 0.650 0.283 RESID 245 (I): 0.739 0.025 3.723 2.384 -1.278 -0.003 RESID 246 (T): -2.404 -0.196 0.879 2.325 0.562 0.605 RESID 247 (N): -1.728 0.434 -3.699 -1.475 1.171 -0.533 RESID 248 (N): -7.240 0.265 -0.267 -0.861 0.241 -1.210 RESID 249 (P): ----- -0.001 -0.236 0.948 0.931 ----- RESID 250 (E): -3.166 0.113 0.365 0.062 0.064 0.462 RESID 251 (N): -1.406 0.148 -0.085 -0.682 0.389 -0.073 RESID 252 (D): 1.140 -0.169 0.928 0.601 -0.695 -0.221 RESID 253 (G): 0.127 ----- -1.591 0.248 ----- 0.636 RESID 254 (C): -6.819 -0.400 -1.947 -1.414 -1.013 -0.161 RESID 255 (V): -1.772 0.045 -1.535 -0.374 1.978 0.308 RESID 256 (N): -0.657 0.414 0.315 -1.962 -1.528 0.381 RESID 257 (A): 0.374 0.042 -0.973 0.359 1.177 -0.138 RESID 258 (V): -1.157 -0.127 ----- -0.321 -1.616 0.108 RESID 259 (L): 1.186 -0.550 0.491 1.851 1.276 0.794 RESID 260 (L): 1.567 -0.055 0.567 -0.176 -1.540 0.078 DATA CS_STAT_INFO N RMS: 3.384 ppm Count: 84 Average Difference: -0.418 +/- 3.378 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 99 Average Difference: -0.049 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.075 ppm Count: 83 Average Difference: -0.051 +/- 1.081 ppm DATA CS_STAT_INFO CA RMS: 1.223 ppm Count: 88 Average Difference: -0.122 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 1.251 ppm Count: 84 Average Difference: -0.125 +/- 1.252 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 85 Average Difference: -0.185 +/- 0.554 ppm