For BMRB entry 25088: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (L): N 124.723 124.723 124.662 0.061 RESID 3 (L): HA 4.781 4.781 5.492 -0.711 RESID 3 (L): C 173.610 173.610 175.339 -1.729 RESID 3 (L): CA 50.999 50.999 53.210 -2.211 RESID 3 (L): CB 43.261 43.261 45.003 -1.742 RESID 3 (L): H 9.107 9.107 8.507 0.600 RESID 4 (T): N 121.335 121.335 123.189 -1.854 RESID 4 (T): HA 4.598 4.598 4.715 -0.117 RESID 4 (T): C 169.982 169.982 174.023 -4.041 RESID 4 (T): CA 60.227 60.227 62.538 -2.311 RESID 4 (T): CB 67.644 67.644 69.630 -1.986 RESID 4 (T): H 8.563 8.563 8.795 -0.232 RESID 5 (I): N 125.043 125.043 129.566 -4.523 RESID 5 (I): HA 5.004 5.004 5.173 -0.169 RESID 5 (I): C 172.638 172.638 175.192 -2.554 RESID 5 (I): CA 56.141 56.141 59.786 -3.645 RESID 5 (I): CB 37.027 37.027 40.458 -3.431 RESID 5 (I): H 8.881 8.881 8.111 0.770 RESID 6 (S): N 120.377 120.377 120.668 -0.291 RESID 6 (S): HA 4.987 4.987 4.864 0.123 RESID 6 (S): C 170.957 170.957 173.175 -2.218 RESID 6 (S): CA 53.209 53.209 56.111 -2.902 RESID 6 (S): CB 61.763 61.763 65.180 -3.417 RESID 6 (S): H 8.701 8.701 9.156 -0.455 RESID 7 (N): N 125.050 125.050 123.667 1.383 RESID 7 (N): HA 4.933 4.933 4.814 0.119 RESID 7 (N): C 173.357 173.357 175.303 -1.946 RESID 7 (N): CA 49.948 49.948 52.072 -2.123 RESID 7 (N): CB 36.767 36.767 38.655 -1.888 RESID 7 (N): H 8.816 8.816 8.651 0.165 RESID 8 (E): N 124.749 124.749 125.207 -0.458 RESID 8 (E): HA 3.997 3.997 4.116 -0.119 RESID 8 (E): C 175.476 175.476 177.020 -1.544 RESID 8 (E): CA 55.884 55.884 57.774 -1.890 RESID 8 (E): CB 28.025 28.025 29.315 -1.290 RESID 8 (E): H 8.798 8.798 8.356 0.442 RESID 9 (L): N 118.513 118.513 117.880 0.633 RESID 9 (L): HA 4.192 4.192 4.363 -0.171 RESID 9 (L): C 177.076 177.076 178.778 -1.702 RESID 9 (L): CA 54.876 54.876 56.923 -2.047 RESID 9 (L): CB 38.324 38.324 42.584 -4.260 RESID 9 (L): H 8.427 8.427 7.908 0.519 RESID 10 (T): N 105.721 105.721 111.938 -6.217 RESID 10 (T): HA 4.290 4.290 4.319 -0.029 RESID 10 (T): C 174.195 174.195 175.372 -1.177 RESID 10 (T): CA 58.581 58.581 63.413 -4.832 RESID 10 (T): CB 68.218 68.218 70.143 -1.925 RESID 10 (T): H 7.239 7.239 8.195 -0.956 RESID 11 (G): N 111.431 111.431 109.701 1.730 RESID 11 (G): C 171.627 171.627 174.073 -2.446 RESID 11 (G): CA 43.284 43.284 45.104 -1.820 RESID 11 (G): H 8.235 8.235 8.328 -0.093 RESID 12 (E): N 119.318 119.318 119.871 -0.553 RESID 12 (E): HA 4.084 4.084 4.333 -0.249 RESID 12 (E): C 172.352 172.352 175.066 -2.714 RESID 12 (E): CA 54.097 54.097 55.021 -0.924 RESID 12 (E): CB 29.675 29.675 30.859 -1.184 RESID 12 (E): H 7.531 7.531 7.777 -0.246 RESID 13 (I): N 121.703 121.703 120.311 1.392 RESID 13 (I): HA 4.742 4.742 4.257 0.485 RESID 13 (I): C 172.686 172.686 174.850 -2.164 RESID 13 (I): CA 57.203 57.203 58.692 -1.489 RESID 13 (I): CB 37.459 37.459 38.234 -0.775 RESID 13 (I): H 8.116 8.116 8.130 -0.014 RESID 14 (Y): N 127.025 127.025 126.080 0.945 RESID 14 (Y): HA 4.657 4.657 4.762 -0.105 RESID 14 (Y): C 172.038 172.038 176.130 -4.092 RESID 14 (Y): CA 54.023 54.023 56.966 -2.943 RESID 14 (Y): CB 39.535 39.535 39.480 0.055 RESID 14 (Y): H 9.281 9.281 8.778 0.503 RESID 15 (G): N 109.813 109.813 108.840 0.973 RESID 15 (G): C 169.372 169.372 172.570 -3.198 RESID 15 (G): CA 40.829 40.829 42.536 -1.707 RESID 15 (G): H 8.337 8.337 8.645 -0.308 RESID 16 (P): HA 4.579 4.579 4.486 0.093 RESID 16 (P): C 174.200 174.200 175.892 -1.692 RESID 16 (P): CA 59.728 59.728 63.383 -3.655 RESID 16 (P): CB 31.924 31.924 30.891 1.033 RESID 17 (I): N 122.526 122.526 126.032 -3.506 RESID 17 (I): HA 4.262 4.262 4.141 0.121 RESID 17 (I): C 172.081 172.081 175.441 -3.360 RESID 17 (I): CA 57.194 57.194 60.769 -3.575 RESID 17 (I): CB 37.892 37.892 39.470 -1.578 RESID 17 (I): H 9.339 9.339 7.926 1.413 RESID 18 (E): N 125.668 125.668 129.082 -3.414 RESID 18 (E): HA 4.743 4.743 4.429 0.314 RESID 18 (E): C 173.962 173.962 175.375 -1.413 RESID 18 (E): CA 53.597 53.597 55.804 -2.207 RESID 18 (E): CB 27.628 27.628 29.851 -2.223 RESID 18 (E): H 8.373 8.373 8.768 -0.395 RESID 19 (V): N 119.344 119.344 123.187 -3.843 RESID 19 (V): HA 4.535 4.535 4.460 0.075 RESID 19 (V): C 172.450 172.450 175.125 -2.675 RESID 19 (V): CA 56.543 56.543 60.903 -4.360 RESID 19 (V): CB 32.357 32.357 33.167 -0.810 RESID 19 (V): H 8.767 8.767 7.817 0.950 RESID 20 (S): N 115.508 115.508 120.958 -5.450 RESID 20 (S): HA 4.507 4.507 4.789 -0.282 RESID 20 (S): C 173.487 173.487 175.705 -2.218 RESID 20 (S): CA 54.397 54.397 56.398 -2.001 RESID 20 (S): CB 62.022 62.022 65.081 -3.059 RESID 20 (S): H 7.825 7.825 8.575 -0.750 RESID 21 (E): N 122.824 122.824 126.244 -3.420 RESID 21 (E): HA 3.875 3.875 4.114 -0.239 RESID 21 (E): C 172.648 172.648 176.314 -3.666 RESID 21 (E): CA 55.918 55.918 58.126 -2.208 RESID 21 (E): CB 26.648 26.648 29.473 -2.825 RESID 21 (E): H 8.740 8.740 9.003 -0.263 RESID 22 (D): N 114.171 114.171 119.780 -5.609 RESID 22 (D): HA 4.529 4.529 4.602 -0.073 RESID 22 (D): C 173.668 173.668 176.222 -2.554 RESID 22 (D): CA 51.146 51.146 54.118 -2.972 RESID 22 (D): CB 38.584 38.584 40.774 -2.190 RESID 22 (D): H 7.780 7.780 7.715 0.065 RESID 23 (M): N 121.446 121.446 120.236 1.210 RESID 23 (M): HA 3.928 3.928 4.428 -0.500 RESID 23 (M): C 172.507 172.507 174.883 -2.376 RESID 23 (M): CA 54.455 54.455 55.019 -0.564 RESID 23 (M): CB 31.492 31.492 34.304 -2.812 RESID 23 (M): H 7.346 7.346 7.819 -0.473 RESID 24 (A): N 127.857 127.857 122.361 5.496 RESID 24 (A): HA 4.435 4.435 4.608 -0.173 RESID 24 (A): C 177.422 177.422 178.075 -0.653 RESID 24 (A): CA 49.073 49.073 50.718 -1.645 RESID 24 (A): CB 16.789 16.789 19.808 -3.019 RESID 24 (A): H 8.924 8.924 8.452 0.472 RESID 25 (L): N 124.900 124.900 119.441 5.459 RESID 25 (L): HA 3.780 3.780 4.034 -0.254 RESID 25 (L): C 176.449 176.449 177.666 -1.217 RESID 25 (L): CA 55.833 55.833 57.843 -2.010 RESID 25 (L): CB 37.978 37.978 41.094 -3.116 RESID 25 (L): H 8.489 8.489 8.798 -0.309 RESID 26 (T): N 108.420 108.420 113.469 -5.049 RESID 26 (T): HA 3.999 3.999 3.952 0.047 RESID 26 (T): C 174.844 174.844 176.148 -1.304 RESID 26 (T): CA 63.092 63.092 66.198 -3.106 RESID 26 (T): CB 65.553 65.553 67.931 -2.378 RESID 26 (T): H 8.240 8.240 7.938 0.302 RESID 27 (D): N 121.309 121.309 121.476 -0.167 RESID 27 (D): HA 4.494 4.494 4.479 0.015 RESID 27 (D): C 176.277 176.277 178.324 -2.047 RESID 27 (D): CA 54.605 54.605 56.850 -2.245 RESID 27 (D): CB 37.978 37.978 40.527 -2.549 RESID 27 (D): H 6.846 6.846 8.326 -1.480 RESID 28 (L): N 123.504 123.504 120.968 2.536 RESID 28 (L): HA 3.995 3.995 4.113 -0.118 RESID 28 (L): C 175.671 175.671 178.367 -2.696 RESID 28 (L): CA 55.497 55.497 57.587 -2.090 RESID 28 (L): CB 38.128 38.128 41.435 -3.307 RESID 28 (L): H 7.662 7.662 7.741 -0.079 RESID 29 (I): N 118.569 118.569 119.434 -0.865 RESID 29 (I): HA 3.092 3.092 3.767 -0.675 RESID 29 (I): C 174.892 174.892 178.304 -3.412 RESID 29 (I): CA 62.863 62.863 63.437 -0.574 RESID 29 (I): CB 34.173 34.173 35.861 -1.688 RESID 29 (I): H 8.456 8.456 8.479 -0.023 RESID 30 (A): N 120.577 120.577 122.987 -2.410 RESID 30 (A): HA 4.170 4.170 4.047 0.123 RESID 30 (A): C 178.482 178.482 179.854 -1.372 RESID 30 (A): CA 53.015 53.015 55.523 -2.507 RESID 30 (A): CB 15.318 15.318 18.099 -2.781 RESID 30 (A): H 7.448 7.448 8.430 -0.982 RESID 31 (L): N 121.250 121.250 118.522 2.728 RESID 31 (L): HA 4.087 4.087 4.026 0.061 RESID 31 (L): C 176.253 176.253 179.120 -2.867 RESID 31 (L): CA 55.923 55.923 57.355 -1.431 RESID 31 (L): CB 39.449 39.449 41.550 -2.101 RESID 31 (L): H 7.370 7.370 7.629 -0.259 RESID 32 (L): N 117.774 117.774 121.096 -3.322 RESID 32 (L): HA 3.651 3.651 3.914 -0.263 RESID 32 (L): C 178.783 178.783 178.655 0.128 RESID 32 (L): CA 54.969 54.969 58.415 -3.446 RESID 32 (L): CB 38.151 38.151 41.576 -3.425 RESID 32 (L): H 8.298 8.298 8.363 -0.065 RESID 33 (Q): N 120.632 120.632 118.103 2.529 RESID 33 (Q): HA 4.556 4.556 4.384 0.172 RESID 33 (Q): C 175.089 175.089 178.523 -3.434 RESID 33 (Q): CA 56.277 56.277 58.681 -2.404 RESID 33 (Q): CB 27.081 27.081 29.045 -1.964 RESID 33 (Q): H 8.824 8.824 8.466 0.358 RESID 34 (A): N 120.396 120.396 121.709 -1.313 RESID 34 (A): HA 4.093 4.093 4.056 0.037 RESID 34 (A): C 177.682 177.682 179.003 -1.321 RESID 34 (A): CA 52.550 52.550 54.808 -2.258 RESID 34 (A): CB 16.356 16.356 18.588 -2.232 RESID 34 (A): H 7.426 7.426 8.134 -0.708 RESID 35 (D): N 113.552 113.552 116.330 -2.778 RESID 35 (D): HA 4.714 4.714 4.610 0.104 RESID 35 (D): C 175.930 175.930 177.383 -1.453 RESID 35 (D): CA 53.393 53.393 55.548 -2.155 RESID 35 (D): CB 40.400 40.400 42.233 -1.833 RESID 35 (D): H 8.390 8.390 8.372 0.018 RESID 36 (C): N 114.183 114.183 119.651 -5.468 RESID 36 (C): HA 4.059 4.059 3.530 0.529 RESID 36 (C): C 172.148 172.148 175.784 -3.636 RESID 36 (C): CA 54.455 54.455 58.898 -4.443 RESID 36 (C): CB 26.994 26.994 28.464 -1.470 RESID 36 (C): H 7.565 7.565 7.357 0.208 RESID 37 (G): N 106.664 106.664 107.878 -1.214 RESID 37 (G): C 172.211 172.211 174.594 -2.383 RESID 37 (G): CA 44.002 44.002 45.143 -1.141 RESID 37 (G): H 7.817 7.817 7.505 0.312 RESID 38 (F): N 119.727 119.727 121.499 -1.772 RESID 38 (F): HA 4.460 4.460 4.345 0.115 RESID 38 (F): C 171.682 171.682 174.935 -3.253 RESID 38 (F): CA 55.712 55.712 57.919 -2.207 RESID 38 (F): CB 38.411 38.411 39.550 -1.139 RESID 38 (F): H 7.271 7.271 8.013 -0.742 RESID 39 (D): N 132.964 132.964 127.546 5.418 RESID 39 (D): HA 4.539 4.539 4.611 -0.072 RESID 39 (D): C 173.724 173.724 175.920 -2.196 RESID 39 (D): CA 49.216 49.216 53.563 -4.347 RESID 39 (D): CB 39.629 39.629 42.052 -2.423 RESID 39 (D): H 10.554 10.554 8.964 1.590 RESID 40 (K): N 124.102 124.102 123.813 0.289 RESID 40 (K): HA 3.860 3.860 3.820 0.040 RESID 40 (K): C 174.524 174.524 177.901 -3.377 RESID 40 (K): CA 55.884 55.884 59.192 -3.308 RESID 40 (K): CB 30.021 30.021 32.024 -2.003 RESID 40 (K): H 8.764 8.764 8.187 0.577 RESID 41 (T): N 109.254 109.254 106.967 2.287 RESID 41 (T): HA 4.130 4.130 4.235 -0.105 RESID 41 (T): C 173.072 173.072 174.393 -1.321 RESID 41 (T): CA 60.987 60.987 63.345 -2.358 RESID 41 (T): CB 66.962 66.962 68.559 -1.597 RESID 41 (T): H 8.403 8.403 8.175 0.228 RESID 42 (K): N 118.219 118.219 119.894 -1.675 RESID 42 (K): HA 4.233 4.233 4.468 -0.235 RESID 42 (K): C 173.383 173.383 173.831 -0.448 RESID 42 (K): CA 53.817 53.817 55.988 -2.171 RESID 42 (K): CB 33.389 33.389 32.555 0.834 RESID 42 (K): H 7.043 7.043 7.580 -0.537 RESID 43 (H): N 121.191 121.191 119.736 1.455 RESID 43 (H): HA 5.377 5.377 5.028 0.349 RESID 43 (H): C 171.059 171.059 173.123 -2.064 RESID 43 (H): CA 51.503 51.503 55.736 -4.233 RESID 43 (H): CB 34.428 34.428 34.098 0.330 RESID 43 (H): H 8.004 8.004 7.783 0.221 RESID 44 (D): N 118.132 118.132 120.066 -1.934 RESID 44 (D): HA 5.114 5.114 5.181 -0.067 RESID 44 (D): C 171.777 171.777 174.846 -3.069 RESID 44 (D): CA 51.116 51.116 53.595 -2.479 RESID 44 (D): CB 44.292 44.292 44.454 -0.162 RESID 44 (D): H 9.023 9.023 8.915 0.108 RESID 45 (L): N 121.871 121.871 124.544 -2.673 RESID 45 (L): HA 5.158 5.158 5.698 -0.540 RESID 45 (L): C 172.550 172.550 175.395 -2.845 RESID 45 (L): CA 50.728 50.728 53.321 -2.593 RESID 45 (L): CB 42.389 42.389 44.007 -1.618 RESID 45 (L): H 9.024 9.024 8.666 0.358 RESID 46 (Y): N 123.280 123.280 125.921 -2.641 RESID 46 (Y): HA 5.074 5.074 4.913 0.161 RESID 46 (Y): C 173.178 173.178 174.795 -1.617 RESID 46 (Y): CA 54.450 54.450 55.841 -1.391 RESID 46 (Y): CB 39.730 39.730 40.129 -0.399 RESID 46 (Y): H 9.620 9.620 9.181 0.439 RESID 47 (Y): N 119.601 119.601 125.501 -5.900 RESID 47 (Y): HA 4.911 4.911 4.894 0.017 RESID 47 (Y): C 173.141 173.141 175.327 -2.186 RESID 47 (Y): CA 53.830 53.830 55.593 -1.763 RESID 47 (Y): CB 38.238 38.238 40.485 -2.247 RESID 47 (Y): H 8.710 8.710 9.247 -0.537 RESID 48 (N): N 127.212 127.212 126.105 1.107 RESID 48 (N): HA 3.865 3.865 4.105 -0.240 RESID 48 (N): C 171.951 171.951 175.527 -3.576 RESID 48 (N): CA 52.395 52.395 55.734 -3.339 RESID 48 (N): CB 34.000 34.000 37.113 -3.113 RESID 48 (N): H 9.140 9.140 8.960 0.180 RESID 49 (M): N 113.563 113.563 116.287 -2.724 RESID 49 (M): HA 4.222 4.222 4.657 -0.435 RESID 49 (M): C 172.859 172.859 174.871 -2.012 RESID 49 (M): CA 53.597 53.597 55.487 -1.890 RESID 49 (M): CB 28.292 28.292 34.969 -6.677 RESID 49 (M): H 8.422 8.422 8.053 0.369 RESID 50 (D): N 119.979 119.979 119.621 0.358 RESID 50 (D): HA 4.866 4.866 4.682 0.184 RESID 50 (D): C 171.857 171.857 174.381 -2.524 RESID 50 (D): CA 50.991 50.991 52.520 -1.529 RESID 50 (D): CB 40.919 40.919 44.031 -3.112 RESID 50 (D): H 7.934 7.934 8.032 -0.098 RESID 51 (I): N 122.114 122.114 121.796 0.318 RESID 51 (I): HA 3.341 3.341 4.439 -1.098 RESID 51 (I): C 174.142 174.142 176.291 -2.149 RESID 51 (I): CA 59.141 59.141 61.918 -2.777 RESID 51 (I): CB 36.249 36.249 37.861 -1.612 RESID 51 (I): H 8.119 8.119 7.964 0.155 RESID 52 (L): N 128.708 128.708 124.789 3.919 RESID 52 (L): HA 4.292 4.292 4.285 0.007 RESID 52 (L): C 172.838 172.838 176.227 -3.389 RESID 52 (L): CA 51.271 51.271 54.779 -3.507 RESID 52 (L): CB 39.708 39.708 41.553 -1.845 RESID 52 (L): H 8.753 8.753 8.146 0.607 RESID 53 (D): N 123.380 123.380 118.480 4.900 RESID 53 (D): HA 4.566 4.566 4.808 -0.242 RESID 53 (D): C 174.438 174.438 176.718 -2.280 RESID 53 (D): CA 50.650 50.650 52.952 -2.302 RESID 53 (D): CB 39.888 39.888 43.023 -3.135 RESID 53 (D): H 8.604 8.604 8.196 0.408 RESID 54 (S): N 120.108 120.108 116.352 3.756 RESID 54 (S): HA 4.097 4.097 4.322 -0.225 RESID 54 (S): C 171.835 171.835 175.434 -3.599 RESID 54 (S): CA 57.862 57.862 60.558 -2.696 RESID 54 (S): CB 60.725 60.725 63.331 -2.606 RESID 54 (S): H 8.562 8.562 8.712 -0.150 RESID 55 (N): N 118.035 118.035 118.033 0.002 RESID 55 (N): HA 4.570 4.570 4.669 -0.099 RESID 55 (N): C 173.335 173.335 175.951 -2.616 RESID 55 (N): CA 51.620 51.620 54.552 -2.932 RESID 55 (N): CB 36.421 36.421 38.725 -2.304 RESID 55 (N): H 8.557 8.557 8.446 0.111 RESID 56 (R): N 118.952 118.952 120.294 -1.342 RESID 56 (R): HA 4.249 4.249 4.357 -0.108 RESID 56 (R): C 173.619 173.619 176.020 -2.401 RESID 56 (R): CA 54.295 54.295 56.002 -1.707 RESID 56 (R): CB 29.502 29.502 28.577 0.925 RESID 56 (R): H 7.473 7.473 7.243 0.230 RESID 57 (T): N 115.484 115.484 114.110 1.374 RESID 57 (T): HA 4.694 4.694 4.239 0.455 RESID 57 (T): C 171.238 171.238 174.289 -3.051 RESID 57 (T): CA 59.453 59.453 62.413 -2.960 RESID 57 (T): CB 67.038 67.038 68.949 -1.911 RESID 57 (T): H 7.980 7.980 7.830 0.150 RESID 58 (Q): N 122.413 122.413 118.709 3.704 RESID 58 (Q): HA 4.327 4.327 4.593 -0.266 RESID 58 (Q): C 173.576 173.576 175.067 -1.491 RESID 58 (Q): CA 54.335 54.335 54.752 -0.417 RESID 58 (Q): CB 28.205 28.205 29.533 -1.328 RESID 58 (Q): H 8.158 8.158 7.394 0.764 RESID 59 (S): N 115.282 115.282 119.242 -3.960 RESID 59 (S): HA 4.940 4.940 4.335 0.605 RESID 59 (S): C 172.561 172.561 176.180 -3.619 RESID 59 (S): CA 54.247 54.247 58.297 -4.050 RESID 59 (S): CB 63.579 63.579 64.118 -0.539 RESID 59 (S): H 8.397 8.397 9.255 -0.858 RESID 60 (L): N 119.021 119.021 122.031 -3.010 RESID 60 (L): HA 3.730 3.730 3.872 -0.142 RESID 60 (L): C 177.271 177.271 178.759 -1.488 RESID 60 (L): CA 55.574 55.574 59.583 -4.009 RESID 60 (L): CB 37.284 37.284 40.975 -3.691 RESID 60 (L): H 8.295 8.295 8.901 -0.606 RESID 61 (K): N 120.430 120.430 117.065 3.365 RESID 61 (K): HA 3.911 3.911 4.091 -0.180 RESID 61 (K): C 176.558 176.558 178.022 -1.464 RESID 61 (K): CA 56.699 56.699 58.530 -1.831 RESID 61 (K): CB 30.281 30.281 31.407 -1.126 RESID 61 (K): H 8.390 8.390 8.492 -0.102 RESID 62 (E): N 116.899 116.899 119.467 -2.568 RESID 62 (E): HA 3.883 3.883 4.178 -0.295 RESID 62 (E): C 175.594 175.594 178.213 -2.619 RESID 62 (E): CA 55.768 55.768 57.995 -2.228 RESID 62 (E): CB 27.686 27.686 29.718 -2.032 RESID 62 (E): H 7.506 7.506 7.301 0.205 RESID 63 (L): N 116.728 116.728 117.737 -1.009 RESID 63 (L): HA 4.037 4.037 4.242 -0.205 RESID 63 (L): C 174.957 174.957 178.365 -3.408 RESID 63 (L): CA 53.275 53.275 56.926 -3.651 RESID 63 (L): CB 39.622 39.622 42.510 -2.888 RESID 63 (L): H 7.542 7.542 8.467 -0.925 RESID 64 (G): N 105.490 105.490 104.296 1.194 RESID 64 (G): C 172.263 172.263 173.750 -1.487 RESID 64 (G): CA 43.926 43.926 44.656 -0.730 RESID 64 (G): H 7.331 7.331 7.755 -0.424 RESID 65 (L): N 118.610 118.610 120.609 -1.999 RESID 65 (L): HA 4.033 4.033 4.368 -0.335 RESID 65 (L): C 175.966 175.966 176.098 -0.132 RESID 65 (L): CA 53.182 53.182 55.594 -2.412 RESID 65 (L): CB 39.795 39.795 42.992 -3.197 RESID 65 (L): H 7.763 7.763 8.250 -0.487 RESID 66 (K): N 122.013 122.013 117.591 4.422 RESID 66 (K): HA 4.320 4.320 4.479 -0.159 RESID 66 (K): C 174.511 174.511 176.631 -2.120 RESID 66 (K): CA 52.860 52.860 55.891 -3.031 RESID 66 (K): CB 31.405 31.405 32.112 -0.707 RESID 66 (K): H 9.141 9.141 8.924 0.217 RESID 67 (T): N 113.247 113.247 115.328 -2.081 RESID 67 (T): HA 4.692 4.692 4.190 0.502 RESID 67 (T): C 171.600 171.600 174.082 -2.482 RESID 67 (T): CA 62.892 62.892 65.604 -2.712 RESID 67 (T): CB 66.569 66.569 68.529 -1.960 RESID 67 (T): H 8.122 8.122 8.694 -0.572 RESID 68 (D): N 118.696 118.696 116.961 1.735 RESID 68 (D): HA 4.238 4.238 4.742 -0.504 RESID 68 (D): C 172.362 172.362 174.503 -2.141 RESID 68 (D): CA 54.062 54.062 52.667 1.395 RESID 68 (D): CB 30.484 30.484 41.458 -10.974 RESID 68 (D): H 7.467 7.467 8.113 -0.646 RESID 69 (D): N 122.570 122.570 119.840 2.730 RESID 69 (D): HA 4.983 4.983 4.598 0.385 RESID 69 (D): C 172.151 172.151 175.275 -3.124 RESID 69 (D): CA 50.883 50.883 53.122 -2.239 RESID 69 (D): CB 43.254 43.254 41.886 1.368 RESID 69 (D): H 8.152 8.152 7.646 0.506 RESID 70 (L): N 122.414 122.414 113.562 8.852 RESID 70 (L): HA 5.298 5.298 4.981 0.317 RESID 70 (L): C 173.191 173.191 174.655 -1.464 RESID 70 (L): CA 51.813 51.813 54.458 -2.644 RESID 70 (L): CB 44.205 44.205 44.829 -0.624 RESID 70 (L): H 8.948 8.948 8.251 0.697 RESID 71 (L): N 123.165 123.165 120.827 2.338 RESID 71 (L): HA 5.074 5.074 5.427 -0.353 RESID 71 (L): C 172.492 172.492 175.851 -3.359 RESID 71 (L): CA 51.077 51.077 52.553 -1.476 RESID 71 (L): CB 43.050 43.050 45.212 -2.162 RESID 71 (L): H 8.612 8.612 8.183 0.429 RESID 72 (L): N 120.371 120.371 120.846 -0.475 RESID 72 (L): HA 5.354 5.354 5.209 0.145 RESID 72 (L): C 173.773 173.773 176.135 -2.362 RESID 72 (L): CA 50.883 50.883 54.022 -3.139 RESID 72 (L): CB 43.202 43.202 46.004 -2.802 RESID 72 (L): H 8.583 8.583 8.901 -0.318 RESID 73 (I): N 121.847 121.847 124.361 -2.514 RESID 73 (I): HA 4.741 4.741 4.349 0.392 RESID 73 (I): C 172.505 172.505 174.994 -2.489 RESID 73 (I): CA 58.908 58.908 59.549 -0.641 RESID 73 (I): CB 37.719 37.719 35.974 1.746 RESID 73 (I): H 8.878 8.878 9.028 -0.150 RESID 74 (R): N 123.187 123.187 126.292 -3.105 RESID 74 (R): HA 4.611 4.611 4.582 0.029 RESID 74 (R): C 173.314 173.314 176.426 -3.112 RESID 74 (R): CA 51.697 51.697 53.764 -2.067 RESID 74 (R): CB 32.357 32.357 33.383 -1.026 RESID 74 (R): H 8.668 8.668 9.065 -0.397 RESID 75 (G): N 106.772 106.772 107.338 -0.566 RESID 75 (G): C 172.219 172.219 173.425 -1.206 RESID 75 (G): CA 43.060 43.060 44.985 -1.925 RESID 75 (G): H 8.814 8.814 8.541 0.273 RESID 76 (K): N 122.700 122.700 119.498 3.202 RESID 76 (K): HA 4.118 4.118 3.990 0.128 RESID 76 (K): C 174.639 174.639 178.194 -3.555 RESID 76 (K): CA 54.760 54.760 57.143 -2.383 RESID 76 (K): CB 30.973 30.973 31.148 -0.174 RESID 76 (K): H 7.829 7.829 8.421 -0.592 RESID 77 (I): N 122.609 122.609 121.397 1.212 RESID 77 (I): HA 4.068 4.068 3.984 0.084 RESID 77 (I): C 174.066 174.066 177.508 -3.442 RESID 77 (I): CA 58.676 58.676 63.798 -5.122 RESID 77 (I): CB 36.162 36.162 38.192 -2.030 RESID 77 (I): H 8.308 8.308 8.384 -0.076 RESID 78 (S): N 119.421 119.421 115.187 4.234 RESID 78 (S): HA 4.321 4.321 4.532 -0.211 RESID 78 (S): C 171.879 171.879 173.931 -2.052 RESID 78 (S): CA 55.419 55.419 58.562 -3.143 RESID 78 (S): CB 61.322 61.322 62.406 -1.084 RESID 78 (S): H 8.311 8.311 8.268 0.043 RESID 79 (N): N 121.025 121.025 123.924 -2.899 RESID 79 (N): HA 4.654 4.654 4.679 -0.025 RESID 79 (N): C 172.903 172.903 175.158 -2.255 RESID 79 (N): CA 50.767 50.767 53.877 -3.110 RESID 79 (N): CB 36.421 36.421 38.799 -2.378 RESID 79 (N): H 8.368 8.368 8.462 -0.094 N HA C CA CB H RESID 4 (T): -1.854 -0.117 -4.041 -2.311 -1.986 -0.232 RESID 5 (I): -4.523 -0.169 -2.554 -3.645 -3.431 0.770 RESID 6 (S): -0.291 0.123 -2.218 -2.902 -3.417 -0.455 RESID 7 (N): 1.383 0.119 -1.946 -2.123 -1.888 0.165 RESID 8 (E): -0.458 -0.119 -1.544 -1.890 -1.290 0.442 RESID 9 (L): 0.633 -0.171 -1.702 -2.047 -4.260 0.519 RESID 10 (T): -6.217 -0.029 -1.177 -4.832 -1.925 -0.956 RESID 11 (G): 1.730 ----- -2.446 -1.820 ----- -0.093 RESID 12 (E): -0.553 -0.249 -2.714 -0.924 -1.184 -0.246 RESID 13 (I): 1.392 0.485 -2.164 -1.489 -0.775 -0.014 RESID 14 (Y): 0.945 -0.105 -4.092 -2.943 0.055 0.503 RESID 15 (G): 0.973 ----- -3.198 -1.707 ----- -0.308 RESID 16 (P): ----- 0.093 -1.692 -3.655 1.033 ----- RESID 17 (I): -3.506 0.121 -3.360 -3.575 -1.578 1.413 RESID 18 (E): -3.414 0.314 -1.413 -2.207 -2.223 -0.395 RESID 19 (V): -3.843 0.075 -2.675 -4.360 -0.810 0.950 RESID 20 (S): -5.450 -0.282 -2.218 -2.001 -3.059 -0.750 RESID 21 (E): -3.420 -0.239 -3.666 -2.208 -2.825 -0.263 RESID 22 (D): -5.609 -0.073 -2.554 -2.972 -2.190 0.065 RESID 23 (M): 1.210 -0.500 -2.376 -0.564 -2.812 -0.473 RESID 24 (A): 5.496 -0.173 -0.653 -1.645 -3.019 0.472 RESID 25 (L): 5.459 -0.254 -1.217 -2.010 -3.116 -0.309 RESID 26 (T): -5.049 0.047 -1.304 -3.106 -2.378 0.302 RESID 27 (D): -0.167 0.015 -2.047 -2.245 -2.549 -1.480 RESID 28 (L): 2.536 -0.118 -2.696 -2.090 -3.307 -0.079 RESID 29 (I): -0.865 -0.675 -3.412 -0.574 -1.688 -0.023 RESID 30 (A): -2.410 0.123 -1.372 -2.507 -2.781 -0.982 RESID 31 (L): 2.728 0.061 -2.867 -1.431 -2.101 -0.259 RESID 32 (L): -3.322 -0.263 0.128 -3.446 -3.425 -0.065 RESID 33 (Q): 2.529 0.172 -3.434 -2.404 -1.964 0.358 RESID 34 (A): -1.313 0.037 -1.321 -2.258 -2.232 -0.708 RESID 35 (D): -2.778 0.104 -1.453 -2.155 -1.833 0.018 RESID 36 (C): -5.468 0.529 -3.636 -4.443 -1.470 0.208 RESID 37 (G): -1.214 ----- -2.383 -1.141 ----- 0.312 RESID 38 (F): -1.772 0.115 -3.253 -2.207 -1.139 -0.742 RESID 39 (D): 5.418 -0.072 -2.196 -4.347 -2.423 1.590 RESID 40 (K): 0.289 0.040 -3.377 -3.308 -2.003 0.577 RESID 41 (T): 2.287 -0.105 -1.321 -2.358 -1.597 0.228 RESID 42 (K): -1.675 -0.235 -0.448 -2.171 0.834 -0.537 RESID 43 (H): 1.455 0.349 -2.064 -4.233 0.330 0.221 RESID 44 (D): -1.934 -0.067 -3.069 -2.479 -0.162 0.108 RESID 45 (L): -2.673 -0.540 -2.845 -2.593 -1.618 0.358 RESID 46 (Y): -2.641 0.161 -1.617 -1.391 -0.399 0.439 RESID 47 (Y): -5.900 0.017 -2.186 -1.763 -2.247 -0.537 RESID 48 (N): 1.107 -0.240 -3.576 -3.339 -3.113 0.180 RESID 49 (M): -2.724 -0.435 -2.012 -1.890 -6.677 0.369 RESID 50 (D): 0.358 0.184 -2.524 -1.529 -3.112 -0.098 RESID 51 (I): 0.318 -1.098 -2.149 -2.777 -1.612 0.155 RESID 52 (L): 3.919 0.007 -3.389 -3.507 -1.845 0.607 RESID 53 (D): 4.900 -0.242 -2.280 -2.302 -3.135 0.408 RESID 54 (S): 3.756 -0.225 -3.599 -2.696 -2.606 -0.150 RESID 55 (N): 0.002 -0.099 -2.616 -2.932 -2.304 0.111 RESID 56 (R): -1.342 -0.108 -2.401 -1.707 0.925 0.230 RESID 57 (T): 1.374 0.455 -3.051 -2.960 -1.911 0.150 RESID 58 (Q): 3.704 -0.266 -1.491 -0.417 -1.328 0.764 RESID 59 (S): -3.960 0.605 -3.619 -4.050 -0.539 -0.858 RESID 60 (L): -3.010 -0.142 -1.488 -4.009 -3.691 -0.606 RESID 61 (K): 3.365 -0.180 -1.464 -1.831 -1.126 -0.102 RESID 62 (E): -2.568 -0.295 -2.619 -2.228 -2.032 0.205 RESID 63 (L): -1.009 -0.205 -3.408 -3.651 -2.888 -0.925 RESID 64 (G): 1.194 ----- -1.487 -0.730 ----- -0.424 RESID 65 (L): -1.999 -0.335 -0.132 -2.412 -3.197 -0.487 RESID 66 (K): 4.422 -0.159 -2.120 -3.031 -0.707 0.217 RESID 67 (T): -2.081 0.502 -2.482 -2.712 -1.960 -0.572 RESID 68 (D): 1.735 -0.504 -2.141 1.395 -10.974 -0.646 RESID 69 (D): 2.730 0.385 -3.124 -2.239 1.368 0.506 RESID 70 (L): 8.852 0.317 -1.464 -2.644 -0.624 0.697 RESID 71 (L): 2.338 -0.353 -3.359 -1.476 -2.162 0.429 RESID 72 (L): -0.475 0.145 -2.362 -3.139 -2.802 -0.318 RESID 73 (I): -2.514 0.392 -2.489 -0.641 1.746 -0.150 RESID 74 (R): -3.105 0.029 -3.112 -2.067 -1.026 -0.397 RESID 75 (G): -0.566 ----- -1.206 -1.925 ----- 0.273 RESID 76 (K): 3.202 0.128 -3.555 -2.383 -0.174 -0.592 RESID 77 (I): 1.212 0.084 -3.442 -5.122 -2.030 -0.076 RESID 78 (S): 4.234 -0.211 -2.052 -3.143 -1.084 0.043 RESID 79 (N): -2.899 -0.025 -2.255 -3.110 -2.378 -0.094 DATA CS_STAT_INFO N RMS: 3.134 ppm Count: 76 Average Difference: 0.228 +/- 3.146 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 82 Average Difference: 0.054 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 2.508 ppm Count: 77 Average Difference: 2.338 +/- 0.914 ppm DATA CS_STAT_INFO CA RMS: 2.673 ppm Count: 77 Average Difference: 2.440 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 2.621 ppm Count: 72 Average Difference: 1.967 +/- 1.745 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 76 Average Difference: 0.006 +/- 0.543 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (L): N 124.723 124.723 120.289 4.434 RESID 3 (L): HA 4.781 4.781 5.234 -0.453 RESID 3 (L): C 173.610 173.610 175.685 -2.075 RESID 3 (L): CA 50.999 50.999 52.981 -1.982 RESID 3 (L): CB 43.261 43.261 43.934 -0.673 RESID 3 (L): H 9.107 9.107 8.347 0.760 RESID 4 (T): N 121.335 121.335 118.700 2.635 RESID 4 (T): HA 4.598 4.598 4.842 -0.244 RESID 4 (T): C 169.982 169.982 174.036 -4.054 RESID 4 (T): CA 60.227 60.227 62.545 -2.318 RESID 4 (T): CB 67.644 67.644 69.697 -2.053 RESID 4 (T): H 8.563 8.563 8.804 -0.241 RESID 5 (I): N 125.043 125.043 129.230 -4.187 RESID 5 (I): HA 5.004 5.004 5.074 -0.070 RESID 5 (I): C 172.638 172.638 175.221 -2.583 RESID 5 (I): CA 56.141 56.141 60.114 -3.973 RESID 5 (I): CB 37.027 37.027 40.169 -3.142 RESID 5 (I): H 8.881 8.881 8.096 0.785 RESID 6 (S): N 120.377 120.377 121.120 -0.743 RESID 6 (S): HA 4.987 4.987 4.983 0.004 RESID 6 (S): C 170.957 170.957 173.495 -2.538 RESID 6 (S): CA 53.209 53.209 55.667 -2.458 RESID 6 (S): CB 61.763 61.763 64.309 -2.546 RESID 6 (S): H 8.701 8.701 9.299 -0.598 RESID 7 (N): N 125.050 125.050 125.150 -0.100 RESID 7 (N): HA 4.933 4.933 4.726 0.207 RESID 7 (N): C 173.357 173.357 175.689 -2.332 RESID 7 (N): CA 49.948 49.948 52.939 -2.991 RESID 7 (N): CB 36.767 36.767 38.953 -2.187 RESID 7 (N): H 8.816 8.816 8.719 0.097 RESID 8 (E): N 124.749 124.749 125.639 -0.890 RESID 8 (E): HA 3.997 3.997 3.963 0.034 RESID 8 (E): C 175.476 175.476 177.436 -1.960 RESID 8 (E): CA 55.884 55.884 59.314 -3.430 RESID 8 (E): CB 28.025 28.025 29.557 -1.532 RESID 8 (E): H 8.798 8.798 8.652 0.146 RESID 9 (L): N 118.513 118.513 118.153 0.360 RESID 9 (L): HA 4.192 4.192 4.223 -0.031 RESID 9 (L): C 177.076 177.076 178.566 -1.490 RESID 9 (L): CA 54.876 54.876 57.098 -2.222 RESID 9 (L): CB 38.324 38.324 42.440 -4.116 RESID 9 (L): H 8.427 8.427 7.546 0.881 RESID 10 (T): N 105.721 105.721 108.380 -2.659 RESID 10 (T): HA 4.290 4.290 4.285 0.005 RESID 10 (T): C 174.195 174.195 175.922 -1.727 RESID 10 (T): CA 58.581 58.581 62.602 -4.021 RESID 10 (T): CB 68.218 68.218 69.653 -1.435 RESID 10 (T): H 7.239 7.239 7.731 -0.492 RESID 11 (G): N 111.431 111.431 110.340 1.091 RESID 11 (G): C 171.627 171.627 174.185 -2.558 RESID 11 (G): CA 43.284 43.284 45.164 -1.880 RESID 11 (G): H 8.235 8.235 8.333 -0.098 RESID 12 (E): N 119.318 119.318 119.863 -0.545 RESID 12 (E): HA 4.084 4.084 4.349 -0.265 RESID 12 (E): C 172.352 172.352 175.111 -2.759 RESID 12 (E): CA 54.097 54.097 55.141 -1.044 RESID 12 (E): CB 29.675 29.675 30.953 -1.278 RESID 12 (E): H 7.531 7.531 7.704 -0.173 RESID 13 (I): N 121.703 121.703 119.918 1.785 RESID 13 (I): HA 4.742 4.742 4.339 0.403 RESID 13 (I): C 172.686 172.686 175.493 -2.807 RESID 13 (I): CA 57.203 57.203 58.611 -1.408 RESID 13 (I): CB 37.459 37.459 38.749 -1.290 RESID 13 (I): H 8.116 8.116 8.208 -0.092 RESID 14 (Y): N 127.025 127.025 127.030 -0.005 RESID 14 (Y): HA 4.657 4.657 4.859 -0.202 RESID 14 (Y): C 172.038 172.038 176.333 -4.295 RESID 14 (Y): CA 54.023 54.023 56.100 -2.077 RESID 14 (Y): CB 39.535 39.535 40.642 -1.107 RESID 14 (Y): H 9.281 9.281 8.903 0.378 RESID 15 (G): N 109.813 109.813 108.534 1.279 RESID 15 (G): C 169.372 169.372 172.713 -3.341 RESID 15 (G): CA 40.829 40.829 42.600 -1.771 RESID 15 (G): H 8.337 8.337 8.660 -0.323 RESID 16 (P): HA 4.579 4.579 4.280 0.299 RESID 16 (P): C 174.200 174.200 175.718 -1.518 RESID 16 (P): CA 59.728 59.728 63.343 -3.615 RESID 16 (P): CB 31.924 31.924 30.967 0.957 RESID 17 (I): N 122.526 122.526 125.861 -3.335 RESID 17 (I): HA 4.262 4.262 4.246 0.016 RESID 17 (I): C 172.081 172.081 175.602 -3.521 RESID 17 (I): CA 57.194 57.194 60.536 -3.342 RESID 17 (I): CB 37.892 37.892 40.031 -2.139 RESID 17 (I): H 9.339 9.339 8.219 1.120 RESID 18 (E): N 125.668 125.668 128.663 -2.995 RESID 18 (E): HA 4.743 4.743 4.418 0.325 RESID 18 (E): C 173.962 173.962 175.413 -1.451 RESID 18 (E): CA 53.597 53.597 55.959 -2.362 RESID 18 (E): CB 27.628 27.628 29.750 -2.122 RESID 18 (E): H 8.373 8.373 8.731 -0.358 RESID 19 (V): N 119.344 119.344 122.458 -3.114 RESID 19 (V): HA 4.535 4.535 4.475 0.060 RESID 19 (V): C 172.450 172.450 175.058 -2.608 RESID 19 (V): CA 56.543 56.543 61.231 -4.688 RESID 19 (V): CB 32.357 32.357 32.862 -0.505 RESID 19 (V): H 8.767 8.767 7.891 0.876 RESID 20 (S): N 115.508 115.508 120.659 -5.151 RESID 20 (S): HA 4.507 4.507 4.783 -0.276 RESID 20 (S): C 173.487 173.487 175.621 -2.134 RESID 20 (S): CA 54.397 54.397 55.861 -1.464 RESID 20 (S): CB 62.022 62.022 65.095 -3.073 RESID 20 (S): H 7.825 7.825 8.465 -0.640 RESID 21 (E): N 122.824 122.824 127.192 -4.368 RESID 21 (E): HA 3.875 3.875 4.058 -0.183 RESID 21 (E): C 172.648 172.648 176.805 -4.157 RESID 21 (E): CA 55.918 55.918 58.817 -2.899 RESID 21 (E): CB 26.648 26.648 29.339 -2.691 RESID 21 (E): H 8.740 8.740 9.025 -0.285 RESID 22 (D): N 114.171 114.171 119.540 -5.369 RESID 22 (D): HA 4.529 4.529 4.538 -0.009 RESID 22 (D): C 173.668 173.668 176.832 -3.164 RESID 22 (D): CA 51.146 51.146 54.764 -3.618 RESID 22 (D): CB 38.584 38.584 41.478 -2.894 RESID 22 (D): H 7.780 7.780 7.653 0.127 RESID 23 (M): N 121.446 121.446 120.123 1.323 RESID 23 (M): HA 3.928 3.928 4.439 -0.511 RESID 23 (M): C 172.507 172.507 174.741 -2.234 RESID 23 (M): CA 54.455 54.455 55.580 -1.125 RESID 23 (M): CB 31.492 31.492 34.035 -2.543 RESID 23 (M): H 7.346 7.346 7.664 -0.318 RESID 24 (A): N 127.857 127.857 124.693 3.164 RESID 24 (A): HA 4.435 4.435 4.443 -0.008 RESID 24 (A): C 177.422 177.422 177.865 -0.443 RESID 24 (A): CA 49.073 49.073 50.977 -1.904 RESID 24 (A): CB 16.789 16.789 19.586 -2.797 RESID 24 (A): H 8.924 8.924 8.209 0.715 RESID 25 (L): N 124.900 124.900 120.472 4.428 RESID 25 (L): HA 3.780 3.780 4.037 -0.257 RESID 25 (L): C 176.449 176.449 177.439 -0.990 RESID 25 (L): CA 55.833 55.833 57.583 -1.750 RESID 25 (L): CB 37.978 37.978 40.736 -2.758 RESID 25 (L): H 8.489 8.489 8.882 -0.393 RESID 26 (T): N 108.420 108.420 112.832 -4.412 RESID 26 (T): HA 3.999 3.999 4.100 -0.101 RESID 26 (T): C 174.844 174.844 176.884 -2.040 RESID 26 (T): CA 63.092 63.092 66.548 -3.456 RESID 26 (T): CB 65.553 65.553 67.499 -1.946 RESID 26 (T): H 8.240 8.240 8.203 0.037 RESID 27 (D): N 121.309 121.309 122.657 -1.348 RESID 27 (D): HA 4.494 4.494 4.474 0.020 RESID 27 (D): C 176.277 176.277 178.161 -1.884 RESID 27 (D): CA 54.605 54.605 56.892 -2.287 RESID 27 (D): CB 37.978 37.978 40.821 -2.842 RESID 27 (D): H 6.846 6.846 7.711 -0.865 RESID 28 (L): N 123.504 123.504 121.299 2.205 RESID 28 (L): HA 3.995 3.995 4.141 -0.146 RESID 28 (L): C 175.671 175.671 178.253 -2.582 RESID 28 (L): CA 55.497 55.497 57.827 -2.330 RESID 28 (L): CB 38.128 38.128 41.686 -3.558 RESID 28 (L): H 7.662 7.662 7.645 0.017 RESID 29 (I): N 118.569 118.569 119.521 -0.952 RESID 29 (I): HA 3.092 3.092 3.796 -0.704 RESID 29 (I): C 174.892 174.892 178.229 -3.337 RESID 29 (I): CA 62.863 62.863 63.423 -0.560 RESID 29 (I): CB 34.173 34.173 35.773 -1.599 RESID 29 (I): H 8.456 8.456 8.593 -0.137 RESID 30 (A): N 120.577 120.577 122.906 -2.329 RESID 30 (A): HA 4.170 4.170 4.046 0.124 RESID 30 (A): C 178.482 178.482 179.880 -1.398 RESID 30 (A): CA 53.015 53.015 55.502 -2.487 RESID 30 (A): CB 15.318 15.318 18.069 -2.751 RESID 30 (A): H 7.448 7.448 8.456 -1.008 RESID 31 (L): N 121.250 121.250 118.397 2.853 RESID 31 (L): HA 4.087 4.087 4.034 0.053 RESID 31 (L): C 176.253 176.253 179.150 -2.897 RESID 31 (L): CA 55.923 55.923 57.308 -1.385 RESID 31 (L): CB 39.449 39.449 41.549 -2.100 RESID 31 (L): H 7.370 7.370 7.595 -0.225 RESID 32 (L): N 117.774 117.774 121.213 -3.439 RESID 32 (L): HA 3.651 3.651 3.968 -0.317 RESID 32 (L): C 178.783 178.783 178.799 -0.016 RESID 32 (L): CA 54.969 54.969 58.271 -3.302 RESID 32 (L): CB 38.151 38.151 41.519 -3.368 RESID 32 (L): H 8.298 8.298 8.349 -0.051 RESID 33 (Q): N 120.632 120.632 118.300 2.332 RESID 33 (Q): HA 4.556 4.556 4.392 0.164 RESID 33 (Q): C 175.089 175.089 178.525 -3.436 RESID 33 (Q): CA 56.277 56.277 58.745 -2.468 RESID 33 (Q): CB 27.081 27.081 29.041 -1.960 RESID 33 (Q): H 8.824 8.824 8.644 0.180 RESID 34 (A): N 120.396 120.396 121.475 -1.079 RESID 34 (A): HA 4.093 4.093 4.080 0.013 RESID 34 (A): C 177.682 177.682 178.619 -0.937 RESID 34 (A): CA 52.550 52.550 54.860 -2.310 RESID 34 (A): CB 16.356 16.356 18.406 -2.050 RESID 34 (A): H 7.426 7.426 8.031 -0.605 RESID 35 (D): N 113.552 113.552 117.218 -3.666 RESID 35 (D): HA 4.714 4.714 4.531 0.183 RESID 35 (D): C 175.930 175.930 177.155 -1.225 RESID 35 (D): CA 53.393 53.393 55.468 -2.075 RESID 35 (D): CB 40.400 40.400 42.792 -2.392 RESID 35 (D): H 8.390 8.390 8.440 -0.050 RESID 36 (C): N 114.183 114.183 119.334 -5.151 RESID 36 (C): HA 4.059 4.059 4.070 -0.011 RESID 36 (C): C 172.148 172.148 175.342 -3.194 RESID 36 (C): CA 54.455 54.455 59.102 -4.647 RESID 36 (C): CB 26.994 26.994 29.115 -2.121 RESID 36 (C): H 7.565 7.565 7.579 -0.014 RESID 37 (G): N 106.664 106.664 107.024 -0.360 RESID 37 (G): C 172.211 172.211 175.177 -2.966 RESID 37 (G): CA 44.002 44.002 45.099 -1.097 RESID 37 (G): H 7.817 7.817 7.343 0.474 RESID 38 (F): N 119.727 119.727 122.428 -2.701 RESID 38 (F): HA 4.460 4.460 4.400 0.060 RESID 38 (F): C 171.682 171.682 174.993 -3.311 RESID 38 (F): CA 55.712 55.712 58.172 -2.460 RESID 38 (F): CB 38.411 38.411 39.914 -1.503 RESID 38 (F): H 7.271 7.271 7.991 -0.720 RESID 39 (D): N 132.964 132.964 127.587 5.377 RESID 39 (D): HA 4.539 4.539 4.631 -0.092 RESID 39 (D): C 173.724 173.724 175.822 -2.098 RESID 39 (D): CA 49.216 49.216 53.529 -4.313 RESID 39 (D): CB 39.629 39.629 41.599 -1.970 RESID 39 (D): H 10.554 10.554 8.831 1.723 RESID 40 (K): N 124.102 124.102 122.971 1.131 RESID 40 (K): HA 3.860 3.860 3.816 0.044 RESID 40 (K): C 174.524 174.524 177.983 -3.459 RESID 40 (K): CA 55.884 55.884 59.319 -3.435 RESID 40 (K): CB 30.021 30.021 32.083 -2.062 RESID 40 (K): H 8.764 8.764 8.151 0.613 RESID 41 (T): N 109.254 109.254 107.798 1.456 RESID 41 (T): HA 4.130 4.130 4.202 -0.072 RESID 41 (T): C 173.072 173.072 174.560 -1.488 RESID 41 (T): CA 60.987 60.987 63.698 -2.711 RESID 41 (T): CB 66.962 66.962 68.743 -1.781 RESID 41 (T): H 8.403 8.403 8.084 0.319 RESID 42 (K): N 118.219 118.219 119.235 -1.016 RESID 42 (K): HA 4.233 4.233 4.539 -0.306 RESID 42 (K): C 173.383 173.383 174.299 -0.916 RESID 42 (K): CA 53.817 53.817 55.959 -2.142 RESID 42 (K): CB 33.389 33.389 32.568 0.821 RESID 42 (K): H 7.043 7.043 7.672 -0.629 RESID 43 (H): N 121.191 121.191 119.975 1.216 RESID 43 (H): HA 5.377 5.377 4.829 0.548 RESID 43 (H): C 171.059 171.059 173.195 -2.136 RESID 43 (H): CA 51.503 51.503 55.871 -4.368 RESID 43 (H): CB 34.428 34.428 34.192 0.236 RESID 43 (H): H 8.004 8.004 7.944 0.060 RESID 44 (D): N 118.132 118.132 119.755 -1.623 RESID 44 (D): HA 5.114 5.114 5.180 -0.066 RESID 44 (D): C 171.777 171.777 174.634 -2.857 RESID 44 (D): CA 51.116 51.116 53.574 -2.458 RESID 44 (D): CB 44.292 44.292 45.035 -0.743 RESID 44 (D): H 9.023 9.023 8.552 0.471 RESID 45 (L): N 121.871 121.871 122.721 -0.850 RESID 45 (L): HA 5.158 5.158 5.642 -0.484 RESID 45 (L): C 172.550 172.550 175.230 -2.680 RESID 45 (L): CA 50.728 50.728 53.251 -2.523 RESID 45 (L): CB 42.389 42.389 44.529 -2.140 RESID 45 (L): H 9.024 9.024 8.661 0.363 RESID 46 (Y): N 123.280 123.280 125.359 -2.079 RESID 46 (Y): HA 5.074 5.074 4.880 0.194 RESID 46 (Y): C 173.178 173.178 174.840 -1.662 RESID 46 (Y): CA 54.450 54.450 56.386 -1.936 RESID 46 (Y): CB 39.730 39.730 41.423 -1.693 RESID 46 (Y): H 9.620 9.620 9.460 0.160 RESID 47 (Y): N 119.601 119.601 122.721 -3.120 RESID 47 (Y): HA 4.911 4.911 4.866 0.045 RESID 47 (Y): C 173.141 173.141 174.782 -1.641 RESID 47 (Y): CA 53.830 53.830 55.764 -1.934 RESID 47 (Y): CB 38.238 38.238 40.521 -2.283 RESID 47 (Y): H 8.710 8.710 9.209 -0.499 RESID 48 (N): N 127.212 127.212 125.814 1.398 RESID 48 (N): HA 3.865 3.865 4.184 -0.319 RESID 48 (N): C 171.951 171.951 175.380 -3.429 RESID 48 (N): CA 52.395 52.395 56.312 -3.917 RESID 48 (N): CB 34.000 34.000 37.158 -3.158 RESID 48 (N): H 9.140 9.140 9.010 0.130 RESID 49 (M): N 113.563 113.563 116.352 -2.789 RESID 49 (M): HA 4.222 4.222 4.652 -0.430 RESID 49 (M): C 172.859 172.859 174.797 -1.938 RESID 49 (M): CA 53.597 53.597 55.399 -1.802 RESID 49 (M): CB 28.292 28.292 34.873 -6.581 RESID 49 (M): H 8.422 8.422 8.091 0.331 RESID 50 (D): N 119.979 119.979 119.665 0.314 RESID 50 (D): HA 4.866 4.866 4.690 0.176 RESID 50 (D): C 171.857 171.857 174.434 -2.577 RESID 50 (D): CA 50.991 50.991 52.589 -1.598 RESID 50 (D): CB 40.919 40.919 44.050 -3.131 RESID 50 (D): H 7.934 7.934 8.056 -0.122 RESID 51 (I): N 122.114 122.114 121.276 0.838 RESID 51 (I): HA 3.341 3.341 4.521 -1.180 RESID 51 (I): C 174.142 174.142 175.907 -1.765 RESID 51 (I): CA 59.141 59.141 61.669 -2.528 RESID 51 (I): CB 36.249 36.249 37.943 -1.694 RESID 51 (I): H 8.119 8.119 7.909 0.210 RESID 52 (L): N 128.708 128.708 122.027 6.681 RESID 52 (L): HA 4.292 4.292 4.325 -0.033 RESID 52 (L): C 172.838 172.838 176.352 -3.514 RESID 52 (L): CA 51.271 51.271 53.588 -2.317 RESID 52 (L): CB 39.708 39.708 42.189 -2.481 RESID 52 (L): H 8.753 8.753 7.876 0.877 RESID 53 (D): N 123.380 123.380 117.752 5.628 RESID 53 (D): HA 4.566 4.566 4.784 -0.218 RESID 53 (D): C 174.438 174.438 176.457 -2.019 RESID 53 (D): CA 50.650 50.650 53.344 -2.694 RESID 53 (D): CB 39.888 39.888 43.984 -4.096 RESID 53 (D): H 8.604 8.604 7.755 0.849 RESID 54 (S): N 120.108 120.108 115.506 4.602 RESID 54 (S): HA 4.097 4.097 4.462 -0.365 RESID 54 (S): C 171.835 171.835 176.030 -4.195 RESID 54 (S): CA 57.862 57.862 60.028 -2.166 RESID 54 (S): CB 60.725 60.725 63.304 -2.579 RESID 54 (S): H 8.562 8.562 8.582 -0.020 RESID 55 (N): N 118.035 118.035 119.863 -1.828 RESID 55 (N): HA 4.570 4.570 4.642 -0.072 RESID 55 (N): C 173.335 173.335 176.133 -2.798 RESID 55 (N): CA 51.620 51.620 55.288 -3.668 RESID 55 (N): CB 36.421 36.421 39.004 -2.583 RESID 55 (N): H 8.557 8.557 8.752 -0.195 RESID 56 (R): N 118.952 118.952 120.191 -1.239 RESID 56 (R): HA 4.249 4.249 4.496 -0.247 RESID 56 (R): C 173.619 173.619 175.474 -1.855 RESID 56 (R): CA 54.295 54.295 55.825 -1.530 RESID 56 (R): CB 29.502 29.502 29.834 -0.332 RESID 56 (R): H 7.473 7.473 7.759 -0.286 RESID 57 (T): N 115.484 115.484 117.419 -1.935 RESID 57 (T): HA 4.694 4.694 4.350 0.344 RESID 57 (T): C 171.238 171.238 173.571 -2.333 RESID 57 (T): CA 59.453 59.453 62.625 -3.172 RESID 57 (T): CB 67.038 67.038 67.564 -0.526 RESID 57 (T): H 7.980 7.980 7.894 0.086 RESID 58 (Q): N 122.413 122.413 121.951 0.462 RESID 58 (Q): HA 4.327 4.327 4.662 -0.335 RESID 58 (Q): C 173.576 173.576 174.840 -1.264 RESID 58 (Q): CA 54.335 54.335 53.850 0.485 RESID 58 (Q): CB 28.205 28.205 31.164 -2.959 RESID 58 (Q): H 8.158 8.158 7.478 0.680 RESID 59 (S): N 115.282 115.282 117.481 -2.199 RESID 59 (S): HA 4.940 4.940 4.424 0.516 RESID 59 (S): C 172.561 172.561 176.048 -3.487 RESID 59 (S): CA 54.247 54.247 58.629 -4.382 RESID 59 (S): CB 63.579 63.579 63.960 -0.381 RESID 59 (S): H 8.397 8.397 9.145 -0.748 RESID 60 (L): N 119.021 119.021 121.793 -2.772 RESID 60 (L): HA 3.730 3.730 3.848 -0.118 RESID 60 (L): C 177.271 177.271 178.808 -1.537 RESID 60 (L): CA 55.574 55.574 59.863 -4.289 RESID 60 (L): CB 37.284 37.284 41.087 -3.803 RESID 60 (L): H 8.295 8.295 8.944 -0.649 RESID 61 (K): N 120.430 120.430 116.171 4.259 RESID 61 (K): HA 3.911 3.911 4.116 -0.205 RESID 61 (K): C 176.558 176.558 178.649 -2.091 RESID 61 (K): CA 56.699 56.699 58.329 -1.630 RESID 61 (K): CB 30.281 30.281 31.079 -0.798 RESID 61 (K): H 8.390 8.390 8.670 -0.280 RESID 62 (E): N 116.899 116.899 119.339 -2.440 RESID 62 (E): HA 3.883 3.883 4.138 -0.255 RESID 62 (E): C 175.594 175.594 178.003 -2.409 RESID 62 (E): CA 55.768 55.768 58.171 -2.403 RESID 62 (E): CB 27.686 27.686 29.381 -1.695 RESID 62 (E): H 7.506 7.506 7.283 0.223 RESID 63 (L): N 116.728 116.728 117.812 -1.084 RESID 63 (L): HA 4.037 4.037 4.068 -0.031 RESID 63 (L): C 174.957 174.957 178.037 -3.080 RESID 63 (L): CA 53.275 53.275 56.845 -3.570 RESID 63 (L): CB 39.622 39.622 42.406 -2.784 RESID 63 (L): H 7.542 7.542 8.445 -0.903 RESID 64 (G): N 105.490 105.490 104.157 1.333 RESID 64 (G): C 172.263 172.263 174.592 -2.329 RESID 64 (G): CA 43.926 43.926 44.347 -0.421 RESID 64 (G): H 7.331 7.331 7.695 -0.364 RESID 65 (L): N 118.610 118.610 121.799 -3.189 RESID 65 (L): HA 4.033 4.033 5.170 -1.137 RESID 65 (L): C 175.966 175.966 176.621 -0.655 RESID 65 (L): CA 53.182 53.182 55.137 -1.955 RESID 65 (L): CB 39.795 39.795 43.496 -3.701 RESID 65 (L): H 7.763 7.763 8.276 -0.513 RESID 66 (K): N 122.013 122.013 116.458 5.555 RESID 66 (K): HA 4.320 4.320 4.414 -0.094 RESID 66 (K): C 174.511 174.511 176.237 -1.726 RESID 66 (K): CA 52.860 52.860 55.687 -2.827 RESID 66 (K): CB 31.405 31.405 32.433 -1.028 RESID 66 (K): H 9.141 9.141 8.004 1.137 RESID 67 (T): N 113.247 113.247 114.458 -1.211 RESID 67 (T): HA 4.692 4.692 4.378 0.314 RESID 67 (T): C 171.600 171.600 174.635 -3.035 RESID 67 (T): CA 62.892 62.892 64.757 -1.865 RESID 67 (T): CB 66.569 66.569 68.690 -2.121 RESID 67 (T): H 8.122 8.122 8.430 -0.308 RESID 68 (D): N 118.696 118.696 117.816 0.880 RESID 68 (D): HA 4.238 4.238 4.761 -0.523 RESID 68 (D): C 172.362 172.362 175.295 -2.933 RESID 68 (D): CA 54.062 54.062 53.117 0.945 RESID 68 (D): CB 30.484 30.484 41.638 -11.154 RESID 68 (D): H 7.467 7.467 7.892 -0.425 RESID 69 (D): N 122.570 122.570 119.229 3.341 RESID 69 (D): HA 4.983 4.983 4.876 0.107 RESID 69 (D): C 172.151 172.151 174.965 -2.814 RESID 69 (D): CA 50.883 50.883 52.639 -1.756 RESID 69 (D): CB 43.254 43.254 43.556 -0.302 RESID 69 (D): H 8.152 8.152 7.829 0.323 RESID 70 (L): N 122.414 122.414 115.039 7.375 RESID 70 (L): HA 5.298 5.298 5.067 0.231 RESID 70 (L): C 173.191 173.191 174.639 -1.448 RESID 70 (L): CA 51.813 51.813 53.884 -2.071 RESID 70 (L): CB 44.205 44.205 44.810 -0.605 RESID 70 (L): H 8.948 8.948 8.268 0.680 RESID 71 (L): N 123.165 123.165 114.843 8.322 RESID 71 (L): HA 5.074 5.074 5.403 -0.329 RESID 71 (L): C 172.492 172.492 174.626 -2.134 RESID 71 (L): CA 51.077 51.077 53.664 -2.587 RESID 71 (L): CB 43.050 43.050 45.545 -2.495 RESID 71 (L): H 8.612 8.612 8.253 0.359 RESID 72 (L): N 120.371 120.371 120.409 -0.038 RESID 72 (L): HA 5.354 5.354 5.287 0.067 RESID 72 (L): C 173.773 173.773 175.962 -2.189 RESID 72 (L): CA 50.883 50.883 53.550 -2.667 RESID 72 (L): CB 43.202 43.202 46.327 -3.124 RESID 72 (L): H 8.583 8.583 8.940 -0.357 RESID 73 (I): N 121.847 121.847 126.043 -4.196 RESID 73 (I): HA 4.741 4.741 4.489 0.252 RESID 73 (I): C 172.505 172.505 174.266 -1.761 RESID 73 (I): CA 58.908 58.908 59.216 -0.308 RESID 73 (I): CB 37.719 37.719 35.972 1.747 RESID 73 (I): H 8.878 8.878 9.129 -0.251 RESID 74 (R): N 123.187 123.187 128.398 -5.211 RESID 74 (R): HA 4.611 4.611 4.707 -0.096 RESID 74 (R): C 173.314 173.314 175.149 -1.835 RESID 74 (R): CA 51.697 51.697 54.090 -2.393 RESID 74 (R): CB 32.357 32.357 33.633 -1.276 RESID 74 (R): H 8.668 8.668 9.204 -0.536 RESID 75 (G): N 106.772 106.772 107.594 -0.822 RESID 75 (G): C 172.219 172.219 173.253 -1.034 RESID 75 (G): CA 43.060 43.060 44.530 -1.470 RESID 75 (G): H 8.814 8.814 8.447 0.367 RESID 76 (K): N 122.700 122.700 123.321 -0.621 RESID 76 (K): HA 4.118 4.118 4.406 -0.288 RESID 76 (K): C 174.639 174.639 176.351 -1.712 RESID 76 (K): CA 54.760 54.760 55.286 -0.526 RESID 76 (K): CB 30.973 30.973 30.141 0.832 RESID 76 (K): H 7.829 7.829 8.565 -0.736 RESID 77 (I): N 122.609 122.609 123.731 -1.122 RESID 77 (I): HA 4.068 4.068 3.708 0.360 RESID 77 (I): C 174.066 174.066 176.960 -2.894 RESID 77 (I): CA 58.676 58.676 64.208 -5.532 RESID 77 (I): CB 36.162 36.162 37.994 -1.832 RESID 77 (I): H 8.308 8.308 8.214 0.094 RESID 78 (S): N 119.421 119.421 111.476 7.945 RESID 78 (S): HA 4.321 4.321 4.392 -0.071 RESID 78 (S): C 171.879 171.879 174.358 -2.479 RESID 78 (S): CA 55.419 55.419 58.236 -2.817 RESID 78 (S): CB 61.322 61.322 64.010 -2.688 RESID 78 (S): H 8.311 8.311 8.250 0.061 RESID 79 (N): N 121.025 121.025 121.327 -0.302 RESID 79 (N): HA 4.654 4.654 4.953 -0.299 RESID 79 (N): C 172.903 172.903 174.579 -1.676 RESID 79 (N): CA 50.767 50.767 53.294 -2.527 RESID 79 (N): CB 36.421 36.421 39.364 -2.943 RESID 79 (N): H 8.368 8.368 8.141 0.227 N HA C CA CB H RESID 4 (T): 2.635 -0.244 -4.054 -2.318 -2.053 -0.241 RESID 5 (I): -4.187 -0.070 -2.583 -3.973 -3.142 0.785 RESID 6 (S): -0.743 0.004 -2.538 -2.458 -2.546 -0.598 RESID 7 (N): -0.100 0.207 -2.332 -2.991 -2.187 0.097 RESID 8 (E): -0.890 0.034 -1.960 -3.430 -1.532 0.146 RESID 9 (L): 0.360 -0.031 -1.490 -2.222 -4.116 0.881 RESID 10 (T): -2.659 0.005 -1.727 -4.021 -1.435 -0.492 RESID 11 (G): 1.091 ----- -2.558 -1.880 ----- -0.098 RESID 12 (E): -0.545 -0.265 -2.759 -1.044 -1.278 -0.173 RESID 13 (I): 1.785 0.403 -2.807 -1.408 -1.290 -0.092 RESID 14 (Y): -0.005 -0.202 -4.295 -2.077 -1.107 0.378 RESID 15 (G): 1.279 ----- -3.341 -1.771 ----- -0.323 RESID 16 (P): ----- 0.299 -1.518 -3.615 0.957 ----- RESID 17 (I): -3.335 0.016 -3.521 -3.342 -2.139 1.120 RESID 18 (E): -2.995 0.325 -1.451 -2.362 -2.122 -0.358 RESID 19 (V): -3.114 0.060 -2.608 -4.688 -0.505 0.876 RESID 20 (S): -5.151 -0.276 -2.134 -1.464 -3.073 -0.640 RESID 21 (E): -4.368 -0.183 -4.157 -2.899 -2.691 -0.285 RESID 22 (D): -5.369 -0.009 -3.164 -3.618 -2.894 0.127 RESID 23 (M): 1.323 -0.511 -2.234 -1.125 -2.543 -0.318 RESID 24 (A): 3.164 -0.008 -0.443 -1.904 -2.797 0.715 RESID 25 (L): 4.428 -0.257 -0.990 -1.750 -2.758 -0.393 RESID 26 (T): -4.412 -0.101 -2.040 -3.456 -1.946 0.037 RESID 27 (D): -1.348 0.020 -1.884 -2.287 -2.842 -0.865 RESID 28 (L): 2.205 -0.146 -2.582 -2.330 -3.558 0.017 RESID 29 (I): -0.952 -0.704 -3.337 -0.560 -1.599 -0.137 RESID 30 (A): -2.329 0.124 -1.398 -2.487 -2.751 -1.008 RESID 31 (L): 2.853 0.053 -2.897 -1.385 -2.100 -0.225 RESID 32 (L): -3.439 -0.317 -0.016 -3.302 -3.368 -0.051 RESID 33 (Q): 2.332 0.164 -3.436 -2.468 -1.960 0.180 RESID 34 (A): -1.079 0.013 -0.937 -2.310 -2.050 -0.605 RESID 35 (D): -3.666 0.183 -1.225 -2.075 -2.392 -0.050 RESID 36 (C): -5.151 -0.011 -3.194 -4.647 -2.121 -0.014 RESID 37 (G): -0.360 ----- -2.966 -1.097 ----- 0.474 RESID 38 (F): -2.701 0.060 -3.311 -2.460 -1.503 -0.720 RESID 39 (D): 5.377 -0.092 -2.098 -4.313 -1.970 1.723 RESID 40 (K): 1.131 0.044 -3.459 -3.435 -2.062 0.613 RESID 41 (T): 1.456 -0.072 -1.488 -2.711 -1.781 0.319 RESID 42 (K): -1.016 -0.306 -0.916 -2.142 0.821 -0.629 RESID 43 (H): 1.216 0.548 -2.136 -4.368 0.236 0.060 RESID 44 (D): -1.623 -0.066 -2.857 -2.458 -0.743 0.471 RESID 45 (L): -0.850 -0.484 -2.680 -2.523 -2.140 0.363 RESID 46 (Y): -2.079 0.194 -1.662 -1.936 -1.693 0.160 RESID 47 (Y): -3.120 0.045 -1.641 -1.934 -2.283 -0.499 RESID 48 (N): 1.398 -0.319 -3.429 -3.917 -3.158 0.130 RESID 49 (M): -2.789 -0.430 -1.938 -1.802 -6.581 0.331 RESID 50 (D): 0.314 0.176 -2.577 -1.598 -3.131 -0.122 RESID 51 (I): 0.838 -1.180 -1.765 -2.528 -1.694 0.210 RESID 52 (L): 6.681 -0.033 -3.514 -2.317 -2.481 0.877 RESID 53 (D): 5.628 -0.218 -2.019 -2.694 -4.096 0.849 RESID 54 (S): 4.602 -0.365 -4.195 -2.166 -2.579 -0.020 RESID 55 (N): -1.828 -0.072 -2.798 -3.668 -2.583 -0.195 RESID 56 (R): -1.239 -0.247 -1.855 -1.530 -0.332 -0.286 RESID 57 (T): -1.935 0.344 -2.333 -3.172 -0.526 0.086 RESID 58 (Q): 0.462 -0.335 -1.264 0.485 -2.959 0.680 RESID 59 (S): -2.199 0.516 -3.487 -4.382 -0.381 -0.748 RESID 60 (L): -2.772 -0.118 -1.537 -4.289 -3.803 -0.649 RESID 61 (K): 4.259 -0.205 -2.091 -1.630 -0.798 -0.280 RESID 62 (E): -2.440 -0.255 -2.409 -2.403 -1.695 0.223 RESID 63 (L): -1.084 -0.031 -3.080 -3.570 -2.784 -0.903 RESID 64 (G): 1.333 ----- -2.329 -0.421 ----- -0.364 RESID 65 (L): -3.189 -1.137 -0.655 -1.955 -3.701 -0.513 RESID 66 (K): 5.555 -0.094 -1.726 -2.827 -1.028 1.137 RESID 67 (T): -1.211 0.314 -3.035 -1.865 -2.121 -0.308 RESID 68 (D): 0.880 -0.523 -2.933 0.945 -11.154 -0.425 RESID 69 (D): 3.341 0.107 -2.814 -1.756 -0.302 0.323 RESID 70 (L): 7.375 0.231 -1.448 -2.071 -0.605 0.680 RESID 71 (L): 8.322 -0.329 -2.134 -2.587 -2.495 0.359 RESID 72 (L): -0.038 0.067 -2.189 -2.667 -3.124 -0.357 RESID 73 (I): -4.196 0.252 -1.761 -0.308 1.747 -0.251 RESID 74 (R): -5.211 -0.096 -1.835 -2.393 -1.276 -0.536 RESID 75 (G): -0.822 ----- -1.034 -1.470 ----- 0.367 RESID 76 (K): -0.621 -0.288 -1.712 -0.526 0.832 -0.736 RESID 77 (I): -1.122 0.360 -2.894 -5.532 -1.832 0.094 RESID 78 (S): 7.945 -0.071 -2.479 -2.817 -2.688 0.061 RESID 79 (N): -0.302 -0.299 -1.676 -2.527 -2.943 0.227 DATA CS_STAT_INFO N RMS: 3.241 ppm Count: 76 Average Difference: 0.060 +/- 3.261 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 82 Average Difference: 0.092 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 2.476 ppm Count: 77 Average Difference: 2.310 +/- 0.898 ppm DATA CS_STAT_INFO CA RMS: 2.694 ppm Count: 77 Average Difference: 2.428 +/- 1.173 ppm DATA CS_STAT_INFO CB RMS: 2.705 ppm Count: 72 Average Difference: 2.111 +/- 1.704 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 76 Average Difference: -0.019 +/- 0.540 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (L): N 124.723 124.723 117.691 7.032 RESID 3 (L): HA 4.781 4.781 5.073 -0.292 RESID 3 (L): C 173.610 173.610 175.590 -1.980 RESID 3 (L): CA 50.999 50.999 53.118 -2.119 RESID 3 (L): CB 43.261 43.261 44.112 -0.851 RESID 3 (L): H 9.107 9.107 8.143 0.964 RESID 4 (T): N 121.335 121.335 117.998 3.337 RESID 4 (T): HA 4.598 4.598 4.674 -0.076 RESID 4 (T): C 169.982 169.982 173.867 -3.885 RESID 4 (T): CA 60.227 60.227 62.242 -2.015 RESID 4 (T): CB 67.644 67.644 69.734 -2.090 RESID 4 (T): H 8.563 8.563 8.830 -0.267 RESID 5 (I): N 125.043 125.043 129.833 -4.790 RESID 5 (I): HA 5.004 5.004 4.849 0.155 RESID 5 (I): C 172.638 172.638 174.962 -2.324 RESID 5 (I): CA 56.141 56.141 60.098 -3.957 RESID 5 (I): CB 37.027 37.027 40.099 -3.072 RESID 5 (I): H 8.881 8.881 8.187 0.694 RESID 6 (S): N 120.377 120.377 121.545 -1.168 RESID 6 (S): HA 4.987 4.987 4.990 -0.003 RESID 6 (S): C 170.957 170.957 173.292 -2.335 RESID 6 (S): CA 53.209 53.209 55.979 -2.770 RESID 6 (S): CB 61.763 61.763 64.951 -3.188 RESID 6 (S): H 8.701 8.701 9.338 -0.637 RESID 7 (N): N 125.050 125.050 123.423 1.627 RESID 7 (N): HA 4.933 4.933 4.853 0.080 RESID 7 (N): C 173.357 173.357 175.519 -2.162 RESID 7 (N): CA 49.948 49.948 51.595 -1.647 RESID 7 (N): CB 36.767 36.767 39.036 -2.269 RESID 7 (N): H 8.816 8.816 8.707 0.109 RESID 8 (E): N 124.749 124.749 126.600 -1.851 RESID 8 (E): HA 3.997 3.997 4.051 -0.054 RESID 8 (E): C 175.476 175.476 177.076 -1.600 RESID 8 (E): CA 55.884 55.884 58.698 -2.814 RESID 8 (E): CB 28.025 28.025 29.538 -1.513 RESID 8 (E): H 8.798 8.798 8.650 0.148 RESID 9 (L): N 118.513 118.513 119.564 -1.051 RESID 9 (L): HA 4.192 4.192 4.219 -0.027 RESID 9 (L): C 177.076 177.076 178.007 -0.931 RESID 9 (L): CA 54.876 54.876 57.186 -2.310 RESID 9 (L): CB 38.324 38.324 42.706 -4.382 RESID 9 (L): H 8.427 8.427 7.776 0.651 RESID 10 (T): N 105.721 105.721 110.859 -5.138 RESID 10 (T): HA 4.290 4.290 4.336 -0.046 RESID 10 (T): C 174.195 174.195 175.519 -1.324 RESID 10 (T): CA 58.581 58.581 62.656 -4.075 RESID 10 (T): CB 68.218 68.218 69.492 -1.274 RESID 10 (T): H 7.239 7.239 7.752 -0.513 RESID 11 (G): N 111.431 111.431 109.866 1.565 RESID 11 (G): C 171.627 171.627 174.027 -2.400 RESID 11 (G): CA 43.284 43.284 45.194 -1.910 RESID 11 (G): H 8.235 8.235 8.160 0.075 RESID 12 (E): N 119.318 119.318 119.656 -0.338 RESID 12 (E): HA 4.084 4.084 4.360 -0.276 RESID 12 (E): C 172.352 172.352 175.034 -2.682 RESID 12 (E): CA 54.097 54.097 54.732 -0.635 RESID 12 (E): CB 29.675 29.675 31.017 -1.343 RESID 12 (E): H 7.531 7.531 7.668 -0.137 RESID 13 (I): N 121.703 121.703 120.715 0.988 RESID 13 (I): HA 4.742 4.742 4.282 0.460 RESID 13 (I): C 172.686 172.686 175.554 -2.868 RESID 13 (I): CA 57.203 57.203 58.581 -1.378 RESID 13 (I): CB 37.459 37.459 37.933 -0.474 RESID 13 (I): H 8.116 8.116 8.327 -0.211 RESID 14 (Y): N 127.025 127.025 126.582 0.443 RESID 14 (Y): HA 4.657 4.657 4.819 -0.162 RESID 14 (Y): C 172.038 172.038 175.890 -3.852 RESID 14 (Y): CA 54.023 54.023 56.334 -2.311 RESID 14 (Y): CB 39.535 39.535 39.915 -0.380 RESID 14 (Y): H 9.281 9.281 8.752 0.529 RESID 15 (G): N 109.813 109.813 108.374 1.439 RESID 15 (G): C 169.372 169.372 172.521 -3.149 RESID 15 (G): CA 40.829 40.829 42.430 -1.601 RESID 15 (G): H 8.337 8.337 8.566 -0.229 RESID 16 (P): HA 4.579 4.579 4.587 -0.008 RESID 16 (P): C 174.200 174.200 175.804 -1.604 RESID 16 (P): CA 59.728 59.728 63.140 -3.412 RESID 16 (P): CB 31.924 31.924 31.228 0.696 RESID 17 (I): N 122.526 122.526 125.185 -2.659 RESID 17 (I): HA 4.262 4.262 4.213 0.049 RESID 17 (I): C 172.081 172.081 175.842 -3.761 RESID 17 (I): CA 57.194 57.194 60.285 -3.091 RESID 17 (I): CB 37.892 37.892 40.150 -2.258 RESID 17 (I): H 9.339 9.339 7.863 1.476 RESID 18 (E): N 125.668 125.668 127.216 -1.548 RESID 18 (E): HA 4.743 4.743 4.218 0.525 RESID 18 (E): C 173.962 173.962 175.776 -1.814 RESID 18 (E): CA 53.597 53.597 56.770 -3.173 RESID 18 (E): CB 27.628 27.628 29.552 -1.923 RESID 18 (E): H 8.373 8.373 8.700 -0.327 RESID 19 (V): N 119.344 119.344 122.199 -2.855 RESID 19 (V): HA 4.535 4.535 4.429 0.106 RESID 19 (V): C 172.450 172.450 175.253 -2.803 RESID 19 (V): CA 56.543 56.543 60.819 -4.276 RESID 19 (V): CB 32.357 32.357 33.305 -0.948 RESID 19 (V): H 8.767 8.767 7.795 0.972 RESID 20 (S): N 115.508 115.508 119.755 -4.247 RESID 20 (S): HA 4.507 4.507 4.785 -0.278 RESID 20 (S): C 173.487 173.487 175.434 -1.947 RESID 20 (S): CA 54.397 54.397 56.158 -1.761 RESID 20 (S): CB 62.022 62.022 65.614 -3.592 RESID 20 (S): H 7.825 7.825 8.490 -0.665 RESID 21 (E): N 122.824 122.824 125.648 -2.824 RESID 21 (E): HA 3.875 3.875 4.078 -0.203 RESID 21 (E): C 172.648 172.648 176.924 -4.276 RESID 21 (E): CA 55.918 55.918 58.998 -3.080 RESID 21 (E): CB 26.648 26.648 29.530 -2.882 RESID 21 (E): H 8.740 8.740 9.017 -0.277 RESID 22 (D): N 114.171 114.171 117.976 -3.805 RESID 22 (D): HA 4.529 4.529 4.505 0.024 RESID 22 (D): C 173.668 173.668 177.019 -3.351 RESID 22 (D): CA 51.146 51.146 54.200 -3.054 RESID 22 (D): CB 38.584 38.584 40.720 -2.136 RESID 22 (D): H 7.780 7.780 7.775 0.005 RESID 23 (M): N 121.446 121.446 120.512 0.934 RESID 23 (M): HA 3.928 3.928 4.432 -0.504 RESID 23 (M): C 172.507 172.507 175.144 -2.637 RESID 23 (M): CA 54.455 54.455 54.045 0.410 RESID 23 (M): CB 31.492 31.492 33.598 -2.106 RESID 23 (M): H 7.346 7.346 7.697 -0.351 RESID 24 (A): N 127.857 127.857 122.841 5.016 RESID 24 (A): HA 4.435 4.435 4.600 -0.165 RESID 24 (A): C 177.422 177.422 177.836 -0.414 RESID 24 (A): CA 49.073 49.073 50.663 -1.590 RESID 24 (A): CB 16.789 16.789 20.081 -3.292 RESID 24 (A): H 8.924 8.924 8.338 0.586 RESID 25 (L): N 124.900 124.900 120.851 4.049 RESID 25 (L): HA 3.780 3.780 4.003 -0.223 RESID 25 (L): C 176.449 176.449 178.022 -1.573 RESID 25 (L): CA 55.833 55.833 58.335 -2.502 RESID 25 (L): CB 37.978 37.978 40.219 -2.241 RESID 25 (L): H 8.489 8.489 8.836 -0.347 RESID 26 (T): N 108.420 108.420 113.296 -4.876 RESID 26 (T): HA 3.999 3.999 3.834 0.165 RESID 26 (T): C 174.844 174.844 176.091 -1.247 RESID 26 (T): CA 63.092 63.092 66.318 -3.226 RESID 26 (T): CB 65.553 65.553 68.224 -2.671 RESID 26 (T): H 8.240 8.240 7.822 0.418 RESID 27 (D): N 121.309 121.309 120.873 0.436 RESID 27 (D): HA 4.494 4.494 4.493 0.001 RESID 27 (D): C 176.277 176.277 178.234 -1.957 RESID 27 (D): CA 54.605 54.605 56.777 -2.172 RESID 27 (D): CB 37.978 37.978 40.544 -2.566 RESID 27 (D): H 6.846 6.846 8.235 -1.389 RESID 28 (L): N 123.504 123.504 120.692 2.812 RESID 28 (L): HA 3.995 3.995 4.063 -0.068 RESID 28 (L): C 175.671 175.671 178.485 -2.814 RESID 28 (L): CA 55.497 55.497 57.685 -2.188 RESID 28 (L): CB 38.128 38.128 41.418 -3.290 RESID 28 (L): H 7.662 7.662 7.626 0.036 RESID 29 (I): N 118.569 118.569 119.560 -0.991 RESID 29 (I): HA 3.092 3.092 3.749 -0.657 RESID 29 (I): C 174.892 174.892 178.302 -3.410 RESID 29 (I): CA 62.863 62.863 63.638 -0.775 RESID 29 (I): CB 34.173 34.173 35.857 -1.684 RESID 29 (I): H 8.456 8.456 8.695 -0.239 RESID 30 (A): N 120.577 120.577 122.744 -2.167 RESID 30 (A): HA 4.170 4.170 4.071 0.099 RESID 30 (A): C 178.482 178.482 179.931 -1.449 RESID 30 (A): CA 53.015 53.015 55.444 -2.429 RESID 30 (A): CB 15.318 15.318 18.089 -2.771 RESID 30 (A): H 7.448 7.448 8.266 -0.818 RESID 31 (L): N 121.250 121.250 118.557 2.693 RESID 31 (L): HA 4.087 4.087 4.048 0.039 RESID 31 (L): C 176.253 176.253 179.057 -2.804 RESID 31 (L): CA 55.923 55.923 57.397 -1.474 RESID 31 (L): CB 39.449 39.449 41.586 -2.136 RESID 31 (L): H 7.370 7.370 7.682 -0.312 RESID 32 (L): N 117.774 117.774 121.390 -3.616 RESID 32 (L): HA 3.651 3.651 4.065 -0.414 RESID 32 (L): C 178.783 178.783 179.086 -0.303 RESID 32 (L): CA 54.969 54.969 57.824 -2.854 RESID 32 (L): CB 38.151 38.151 41.735 -3.584 RESID 32 (L): H 8.298 8.298 8.276 0.022 RESID 33 (Q): N 120.632 120.632 118.273 2.359 RESID 33 (Q): HA 4.556 4.556 4.412 0.144 RESID 33 (Q): C 175.089 175.089 178.527 -3.438 RESID 33 (Q): CA 56.277 56.277 58.688 -2.411 RESID 33 (Q): CB 27.081 27.081 29.012 -1.931 RESID 33 (Q): H 8.824 8.824 8.491 0.333 RESID 34 (A): N 120.396 120.396 121.746 -1.350 RESID 34 (A): HA 4.093 4.093 4.067 0.026 RESID 34 (A): C 177.682 177.682 178.817 -1.135 RESID 34 (A): CA 52.550 52.550 54.962 -2.412 RESID 34 (A): CB 16.356 16.356 18.419 -2.062 RESID 34 (A): H 7.426 7.426 8.196 -0.770 RESID 35 (D): N 113.552 113.552 116.972 -3.420 RESID 35 (D): HA 4.714 4.714 4.541 0.173 RESID 35 (D): C 175.930 175.930 177.113 -1.183 RESID 35 (D): CA 53.393 53.393 55.817 -2.424 RESID 35 (D): CB 40.400 40.400 42.492 -2.092 RESID 35 (D): H 8.390 8.390 8.492 -0.102 RESID 36 (C): N 114.183 114.183 117.492 -3.309 RESID 36 (C): HA 4.059 4.059 3.736 0.323 RESID 36 (C): C 172.148 172.148 175.530 -3.382 RESID 36 (C): CA 54.455 54.455 59.428 -4.973 RESID 36 (C): CB 26.994 26.994 28.856 -1.862 RESID 36 (C): H 7.565 7.565 7.316 0.249 RESID 37 (G): N 106.664 106.664 107.307 -0.643 RESID 37 (G): C 172.211 172.211 175.205 -2.994 RESID 37 (G): CA 44.002 44.002 45.446 -1.444 RESID 37 (G): H 7.817 7.817 7.462 0.355 RESID 38 (F): N 119.727 119.727 122.503 -2.776 RESID 38 (F): HA 4.460 4.460 4.337 0.123 RESID 38 (F): C 171.682 171.682 175.051 -3.369 RESID 38 (F): CA 55.712 55.712 58.358 -2.646 RESID 38 (F): CB 38.411 38.411 39.797 -1.386 RESID 38 (F): H 7.271 7.271 8.102 -0.831 RESID 39 (D): N 132.964 132.964 128.012 4.952 RESID 39 (D): HA 4.539 4.539 4.637 -0.098 RESID 39 (D): C 173.724 173.724 175.517 -1.793 RESID 39 (D): CA 49.216 49.216 53.543 -4.327 RESID 39 (D): CB 39.629 39.629 41.493 -1.864 RESID 39 (D): H 10.554 10.554 8.774 1.780 RESID 40 (K): N 124.102 124.102 121.811 2.291 RESID 40 (K): HA 3.860 3.860 3.842 0.018 RESID 40 (K): C 174.524 174.524 177.728 -3.204 RESID 40 (K): CA 55.884 55.884 59.007 -3.123 RESID 40 (K): CB 30.021 30.021 31.865 -1.844 RESID 40 (K): H 8.764 8.764 8.301 0.463 RESID 41 (T): N 109.254 109.254 108.049 1.205 RESID 41 (T): HA 4.130 4.130 4.110 0.020 RESID 41 (T): C 173.072 173.072 174.392 -1.320 RESID 41 (T): CA 60.987 60.987 63.266 -2.279 RESID 41 (T): CB 66.962 66.962 68.652 -1.690 RESID 41 (T): H 8.403 8.403 7.707 0.696 RESID 42 (K): N 118.219 118.219 118.011 0.208 RESID 42 (K): HA 4.233 4.233 4.433 -0.200 RESID 42 (K): C 173.383 173.383 174.043 -0.660 RESID 42 (K): CA 53.817 53.817 55.907 -2.090 RESID 42 (K): CB 33.389 33.389 32.462 0.927 RESID 42 (K): H 7.043 7.043 7.928 -0.885 RESID 43 (H): N 121.191 121.191 120.441 0.750 RESID 43 (H): HA 5.377 5.377 5.046 0.331 RESID 43 (H): C 171.059 171.059 173.385 -2.326 RESID 43 (H): CA 51.503 51.503 56.062 -4.559 RESID 43 (H): CB 34.428 34.428 34.471 -0.043 RESID 43 (H): H 8.004 8.004 7.899 0.105 RESID 44 (D): N 118.132 118.132 121.738 -3.606 RESID 44 (D): HA 5.114 5.114 5.163 -0.049 RESID 44 (D): C 171.777 171.777 174.573 -2.796 RESID 44 (D): CA 51.116 51.116 54.042 -2.926 RESID 44 (D): CB 44.292 44.292 44.100 0.192 RESID 44 (D): H 9.023 9.023 8.595 0.428 RESID 45 (L): N 121.871 121.871 125.400 -3.529 RESID 45 (L): HA 5.158 5.158 5.595 -0.437 RESID 45 (L): C 172.550 172.550 175.907 -3.357 RESID 45 (L): CA 50.728 50.728 53.734 -3.006 RESID 45 (L): CB 42.389 42.389 44.038 -1.649 RESID 45 (L): H 9.024 9.024 8.828 0.196 RESID 46 (Y): N 123.280 123.280 126.012 -2.732 RESID 46 (Y): HA 5.074 5.074 4.765 0.309 RESID 46 (Y): C 173.178 173.178 174.085 -0.907 RESID 46 (Y): CA 54.450 54.450 56.425 -1.975 RESID 46 (Y): CB 39.730 39.730 40.273 -0.543 RESID 46 (Y): H 9.620 9.620 9.237 0.383 RESID 47 (Y): N 119.601 119.601 124.866 -5.265 RESID 47 (Y): HA 4.911 4.911 5.051 -0.140 RESID 47 (Y): C 173.141 173.141 174.771 -1.630 RESID 47 (Y): CA 53.830 53.830 56.339 -2.509 RESID 47 (Y): CB 38.238 38.238 41.250 -3.012 RESID 47 (Y): H 8.710 8.710 7.918 0.792 RESID 48 (N): N 127.212 127.212 123.805 3.407 RESID 48 (N): HA 3.865 3.865 4.004 -0.139 RESID 48 (N): C 171.951 171.951 175.415 -3.464 RESID 48 (N): CA 52.395 52.395 55.162 -2.767 RESID 48 (N): CB 34.000 34.000 37.175 -3.175 RESID 48 (N): H 9.140 9.140 8.831 0.309 RESID 49 (M): N 113.563 113.563 119.525 -5.962 RESID 49 (M): HA 4.222 4.222 4.640 -0.418 RESID 49 (M): C 172.859 172.859 174.623 -1.764 RESID 49 (M): CA 53.597 53.597 55.124 -1.527 RESID 49 (M): CB 28.292 28.292 33.461 -5.169 RESID 49 (M): H 8.422 8.422 7.852 0.570 RESID 50 (D): N 119.979 119.979 119.093 0.886 RESID 50 (D): HA 4.866 4.866 4.316 0.550 RESID 50 (D): C 171.857 171.857 175.053 -3.196 RESID 50 (D): CA 50.991 50.991 54.743 -3.752 RESID 50 (D): CB 40.919 40.919 40.950 -0.031 RESID 50 (D): H 7.934 7.934 7.945 -0.011 RESID 51 (I): N 122.114 122.114 120.760 1.354 RESID 51 (I): HA 3.341 3.341 3.939 -0.598 RESID 51 (I): C 174.142 174.142 176.539 -2.397 RESID 51 (I): CA 59.141 59.141 62.099 -2.958 RESID 51 (I): CB 36.249 36.249 37.191 -0.942 RESID 51 (I): H 8.119 8.119 7.344 0.775 RESID 52 (L): N 128.708 128.708 129.096 -0.388 RESID 52 (L): HA 4.292 4.292 4.410 -0.118 RESID 52 (L): C 172.838 172.838 176.319 -3.481 RESID 52 (L): CA 51.271 51.271 53.789 -2.518 RESID 52 (L): CB 39.708 39.708 41.792 -2.084 RESID 52 (L): H 8.753 8.753 8.010 0.743 RESID 53 (D): N 123.380 123.380 115.623 7.757 RESID 53 (D): HA 4.566 4.566 4.834 -0.268 RESID 53 (D): C 174.438 174.438 177.075 -2.637 RESID 53 (D): CA 50.650 50.650 52.969 -2.319 RESID 53 (D): CB 39.888 39.888 43.172 -3.284 RESID 53 (D): H 8.604 8.604 8.164 0.440 RESID 54 (S): N 120.108 120.108 116.622 3.486 RESID 54 (S): HA 4.097 4.097 4.212 -0.115 RESID 54 (S): C 171.835 171.835 176.030 -4.195 RESID 54 (S): CA 57.862 57.862 61.240 -3.378 RESID 54 (S): CB 60.725 60.725 62.946 -2.221 RESID 54 (S): H 8.562 8.562 8.621 -0.059 RESID 55 (N): N 118.035 118.035 119.343 -1.308 RESID 55 (N): HA 4.570 4.570 4.568 0.002 RESID 55 (N): C 173.335 173.335 176.647 -3.312 RESID 55 (N): CA 51.620 51.620 54.936 -3.316 RESID 55 (N): CB 36.421 36.421 38.430 -2.009 RESID 55 (N): H 8.557 8.557 8.615 -0.058 RESID 56 (R): N 118.952 118.952 120.896 -1.944 RESID 56 (R): HA 4.249 4.249 4.471 -0.222 RESID 56 (R): C 173.619 173.619 175.725 -2.106 RESID 56 (R): CA 54.295 54.295 54.279 0.016 RESID 56 (R): CB 29.502 29.502 28.095 1.407 RESID 56 (R): H 7.473 7.473 7.478 -0.005 RESID 57 (T): N 115.484 115.484 118.844 -3.360 RESID 57 (T): HA 4.694 4.694 4.307 0.387 RESID 57 (T): C 171.238 171.238 173.672 -2.434 RESID 57 (T): CA 59.453 59.453 63.146 -3.693 RESID 57 (T): CB 67.038 67.038 67.487 -0.449 RESID 57 (T): H 7.980 7.980 8.024 -0.044 RESID 58 (Q): N 122.413 122.413 122.191 0.222 RESID 58 (Q): HA 4.327 4.327 4.748 -0.421 RESID 58 (Q): C 173.576 173.576 174.882 -1.306 RESID 58 (Q): CA 54.335 54.335 54.681 -0.346 RESID 58 (Q): CB 28.205 28.205 32.591 -4.386 RESID 58 (Q): H 8.158 8.158 7.850 0.308 RESID 59 (S): N 115.282 115.282 118.364 -3.082 RESID 59 (S): HA 4.940 4.940 4.427 0.513 RESID 59 (S): C 172.561 172.561 176.196 -3.635 RESID 59 (S): CA 54.247 54.247 57.703 -3.456 RESID 59 (S): CB 63.579 63.579 64.146 -0.567 RESID 59 (S): H 8.397 8.397 9.362 -0.965 RESID 60 (L): N 119.021 119.021 122.502 -3.481 RESID 60 (L): HA 3.730 3.730 3.882 -0.152 RESID 60 (L): C 177.271 177.271 178.827 -1.556 RESID 60 (L): CA 55.574 55.574 59.760 -4.186 RESID 60 (L): CB 37.284 37.284 41.223 -3.939 RESID 60 (L): H 8.295 8.295 8.882 -0.587 RESID 61 (K): N 120.430 120.430 116.196 4.234 RESID 61 (K): HA 3.911 3.911 4.186 -0.275 RESID 61 (K): C 176.558 176.558 178.371 -1.813 RESID 61 (K): CA 56.699 56.699 58.288 -1.589 RESID 61 (K): CB 30.281 30.281 31.209 -0.928 RESID 61 (K): H 8.390 8.390 8.388 0.002 RESID 62 (E): N 116.899 116.899 118.550 -1.651 RESID 62 (E): HA 3.883 3.883 4.150 -0.267 RESID 62 (E): C 175.594 175.594 177.540 -1.946 RESID 62 (E): CA 55.768 55.768 58.146 -2.378 RESID 62 (E): CB 27.686 27.686 29.694 -2.007 RESID 62 (E): H 7.506 7.506 7.342 0.164 RESID 63 (L): N 116.728 116.728 116.981 -0.253 RESID 63 (L): HA 4.037 4.037 4.245 -0.208 RESID 63 (L): C 174.957 174.957 178.440 -3.483 RESID 63 (L): CA 53.275 53.275 56.323 -3.048 RESID 63 (L): CB 39.622 39.622 42.851 -3.229 RESID 63 (L): H 7.542 7.542 8.198 -0.656 RESID 64 (G): N 105.490 105.490 105.354 0.136 RESID 64 (G): C 172.263 172.263 174.433 -2.170 RESID 64 (G): CA 43.926 43.926 44.361 -0.435 RESID 64 (G): H 7.331 7.331 8.005 -0.674 RESID 65 (L): N 118.610 118.610 122.115 -3.505 RESID 65 (L): HA 4.033 4.033 4.418 -0.385 RESID 65 (L): C 175.966 175.966 176.022 -0.056 RESID 65 (L): CA 53.182 53.182 56.014 -2.832 RESID 65 (L): CB 39.795 39.795 43.161 -3.366 RESID 65 (L): H 7.763 7.763 8.391 -0.628 RESID 66 (K): N 122.013 122.013 118.120 3.893 RESID 66 (K): HA 4.320 4.320 4.552 -0.232 RESID 66 (K): C 174.511 174.511 176.339 -1.828 RESID 66 (K): CA 52.860 52.860 55.672 -2.812 RESID 66 (K): CB 31.405 31.405 32.524 -1.119 RESID 66 (K): H 9.141 9.141 9.259 -0.118 RESID 67 (T): N 113.247 113.247 114.404 -1.157 RESID 67 (T): HA 4.692 4.692 4.180 0.512 RESID 67 (T): C 171.600 171.600 173.936 -2.336 RESID 67 (T): CA 62.892 62.892 65.333 -2.441 RESID 67 (T): CB 66.569 66.569 68.751 -2.182 RESID 67 (T): H 8.122 8.122 8.634 -0.512 RESID 68 (D): N 118.696 118.696 115.863 2.833 RESID 68 (D): HA 4.238 4.238 4.828 -0.590 RESID 68 (D): C 172.362 172.362 175.008 -2.646 RESID 68 (D): CA 54.062 54.062 52.446 1.616 RESID 68 (D): CB 30.484 30.484 41.381 -10.897 RESID 68 (D): H 7.467 7.467 7.923 -0.456 RESID 69 (D): N 122.570 122.570 119.418 3.152 RESID 69 (D): HA 4.983 4.983 4.687 0.296 RESID 69 (D): C 172.151 172.151 175.138 -2.987 RESID 69 (D): CA 50.883 50.883 53.196 -2.313 RESID 69 (D): CB 43.254 43.254 42.726 0.528 RESID 69 (D): H 8.152 8.152 7.766 0.386 RESID 70 (L): N 122.414 122.414 114.543 7.871 RESID 70 (L): HA 5.298 5.298 5.160 0.138 RESID 70 (L): C 173.191 173.191 174.811 -1.620 RESID 70 (L): CA 51.813 51.813 54.615 -2.802 RESID 70 (L): CB 44.205 44.205 44.478 -0.273 RESID 70 (L): H 8.948 8.948 8.380 0.568 RESID 71 (L): N 123.165 123.165 121.988 1.177 RESID 71 (L): HA 5.074 5.074 5.242 -0.168 RESID 71 (L): C 172.492 172.492 175.786 -3.294 RESID 71 (L): CA 51.077 51.077 53.180 -2.103 RESID 71 (L): CB 43.050 43.050 43.939 -0.889 RESID 71 (L): H 8.612 8.612 8.142 0.470 RESID 72 (L): N 120.371 120.371 125.510 -5.139 RESID 72 (L): HA 5.354 5.354 5.185 0.169 RESID 72 (L): C 173.773 173.773 176.146 -2.373 RESID 72 (L): CA 50.883 50.883 53.664 -2.781 RESID 72 (L): CB 43.202 43.202 44.438 -1.236 RESID 72 (L): H 8.583 8.583 8.761 -0.178 RESID 73 (I): N 121.847 121.847 127.215 -5.368 RESID 73 (I): HA 4.741 4.741 4.237 0.504 RESID 73 (I): C 172.505 172.505 174.833 -2.328 RESID 73 (I): CA 58.908 58.908 59.279 -0.371 RESID 73 (I): CB 37.719 37.719 35.879 1.840 RESID 73 (I): H 8.878 8.878 9.207 -0.329 RESID 74 (R): N 123.187 123.187 128.776 -5.589 RESID 74 (R): HA 4.611 4.611 4.519 0.092 RESID 74 (R): C 173.314 173.314 175.417 -2.103 RESID 74 (R): CA 51.697 51.697 54.400 -2.703 RESID 74 (R): CB 32.357 32.357 32.242 0.115 RESID 74 (R): H 8.668 8.668 9.297 -0.629 RESID 75 (G): N 106.772 106.772 107.201 -0.429 RESID 75 (G): C 172.219 172.219 173.650 -1.431 RESID 75 (G): CA 43.060 43.060 44.928 -1.869 RESID 75 (G): H 8.814 8.814 8.541 0.273 RESID 76 (K): N 122.700 122.700 119.432 3.268 RESID 76 (K): HA 4.118 4.118 3.957 0.161 RESID 76 (K): C 174.639 174.639 176.454 -1.815 RESID 76 (K): CA 54.760 54.760 57.216 -2.456 RESID 76 (K): CB 30.973 30.973 29.708 1.265 RESID 76 (K): H 7.829 7.829 8.229 -0.400 RESID 77 (I): N 122.609 122.609 112.397 10.212 RESID 77 (I): HA 4.068 4.068 3.996 0.072 RESID 77 (I): C 174.066 174.066 176.893 -2.827 RESID 77 (I): CA 58.676 58.676 61.228 -2.552 RESID 77 (I): CB 36.162 36.162 37.077 -0.915 RESID 77 (I): H 8.308 8.308 7.950 0.358 RESID 78 (S): N 119.421 119.421 117.126 2.295 RESID 78 (S): HA 4.321 4.321 4.489 -0.168 RESID 78 (S): C 171.879 171.879 174.284 -2.405 RESID 78 (S): CA 55.419 55.419 57.438 -2.019 RESID 78 (S): CB 61.322 61.322 62.874 -1.552 RESID 78 (S): H 8.311 8.311 7.915 0.396 RESID 79 (N): N 121.025 121.025 124.155 -3.130 RESID 79 (N): HA 4.654 4.654 4.444 0.210 RESID 79 (N): C 172.903 172.903 174.209 -1.306 RESID 79 (N): CA 50.767 50.767 53.806 -3.038 RESID 79 (N): CB 36.421 36.421 38.370 -1.949 RESID 79 (N): H 8.368 8.368 9.105 -0.737 N HA C CA CB H RESID 4 (T): 3.337 -0.076 -3.885 -2.015 -2.090 -0.267 RESID 5 (I): -4.790 0.155 -2.324 -3.957 -3.072 0.694 RESID 6 (S): -1.168 -0.003 -2.335 -2.770 -3.188 -0.637 RESID 7 (N): 1.627 0.080 -2.162 -1.647 -2.269 0.109 RESID 8 (E): -1.851 -0.054 -1.600 -2.814 -1.513 0.148 RESID 9 (L): -1.051 -0.027 -0.931 -2.310 -4.382 0.651 RESID 10 (T): -5.138 -0.046 -1.324 -4.075 -1.274 -0.513 RESID 11 (G): 1.565 ----- -2.400 -1.910 ----- 0.075 RESID 12 (E): -0.338 -0.276 -2.682 -0.635 -1.343 -0.137 RESID 13 (I): 0.988 0.460 -2.868 -1.378 -0.474 -0.211 RESID 14 (Y): 0.443 -0.162 -3.852 -2.311 -0.380 0.529 RESID 15 (G): 1.439 ----- -3.149 -1.601 ----- -0.229 RESID 16 (P): ----- -0.008 -1.604 -3.412 0.696 ----- RESID 17 (I): -2.659 0.049 -3.761 -3.091 -2.258 1.476 RESID 18 (E): -1.548 0.525 -1.814 -3.173 -1.923 -0.327 RESID 19 (V): -2.855 0.106 -2.803 -4.276 -0.948 0.972 RESID 20 (S): -4.247 -0.278 -1.947 -1.761 -3.592 -0.665 RESID 21 (E): -2.824 -0.203 -4.276 -3.080 -2.882 -0.277 RESID 22 (D): -3.805 0.024 -3.351 -3.054 -2.136 0.005 RESID 23 (M): 0.934 -0.504 -2.637 0.410 -2.106 -0.351 RESID 24 (A): 5.016 -0.165 -0.414 -1.590 -3.292 0.586 RESID 25 (L): 4.049 -0.223 -1.573 -2.502 -2.241 -0.347 RESID 26 (T): -4.876 0.165 -1.247 -3.226 -2.671 0.418 RESID 27 (D): 0.436 0.001 -1.957 -2.172 -2.566 -1.389 RESID 28 (L): 2.812 -0.068 -2.814 -2.188 -3.290 0.036 RESID 29 (I): -0.991 -0.657 -3.410 -0.775 -1.684 -0.239 RESID 30 (A): -2.167 0.099 -1.449 -2.429 -2.771 -0.818 RESID 31 (L): 2.693 0.039 -2.804 -1.474 -2.136 -0.312 RESID 32 (L): -3.616 -0.414 -0.303 -2.854 -3.584 0.022 RESID 33 (Q): 2.359 0.144 -3.438 -2.411 -1.931 0.333 RESID 34 (A): -1.350 0.026 -1.135 -2.412 -2.062 -0.770 RESID 35 (D): -3.420 0.173 -1.183 -2.424 -2.092 -0.102 RESID 36 (C): -3.309 0.323 -3.382 -4.973 -1.862 0.249 RESID 37 (G): -0.643 ----- -2.994 -1.444 ----- 0.355 RESID 38 (F): -2.776 0.123 -3.369 -2.646 -1.386 -0.831 RESID 39 (D): 4.952 -0.098 -1.793 -4.327 -1.864 1.780 RESID 40 (K): 2.291 0.018 -3.204 -3.123 -1.844 0.463 RESID 41 (T): 1.205 0.020 -1.320 -2.279 -1.690 0.696 RESID 42 (K): 0.208 -0.200 -0.660 -2.090 0.927 -0.885 RESID 43 (H): 0.750 0.331 -2.326 -4.559 -0.043 0.105 RESID 44 (D): -3.606 -0.049 -2.796 -2.926 0.192 0.428 RESID 45 (L): -3.529 -0.437 -3.357 -3.006 -1.649 0.196 RESID 46 (Y): -2.732 0.309 -0.907 -1.975 -0.543 0.383 RESID 47 (Y): -5.265 -0.140 -1.630 -2.509 -3.012 0.792 RESID 48 (N): 3.407 -0.139 -3.464 -2.767 -3.175 0.309 RESID 49 (M): -5.962 -0.418 -1.764 -1.527 -5.169 0.570 RESID 50 (D): 0.886 0.550 -3.196 -3.752 -0.031 -0.011 RESID 51 (I): 1.354 -0.598 -2.397 -2.958 -0.942 0.775 RESID 52 (L): -0.388 -0.118 -3.481 -2.518 -2.084 0.743 RESID 53 (D): 7.757 -0.268 -2.637 -2.319 -3.284 0.440 RESID 54 (S): 3.486 -0.115 -4.195 -3.378 -2.221 -0.059 RESID 55 (N): -1.308 0.002 -3.312 -3.316 -2.009 -0.058 RESID 56 (R): -1.944 -0.222 -2.106 0.016 1.407 -0.005 RESID 57 (T): -3.360 0.387 -2.434 -3.693 -0.449 -0.044 RESID 58 (Q): 0.222 -0.421 -1.306 -0.346 -4.386 0.308 RESID 59 (S): -3.082 0.513 -3.635 -3.456 -0.567 -0.965 RESID 60 (L): -3.481 -0.152 -1.556 -4.186 -3.939 -0.587 RESID 61 (K): 4.234 -0.275 -1.813 -1.589 -0.928 0.002 RESID 62 (E): -1.651 -0.267 -1.946 -2.378 -2.007 0.164 RESID 63 (L): -0.253 -0.208 -3.483 -3.048 -3.229 -0.656 RESID 64 (G): 0.136 ----- -2.170 -0.435 ----- -0.674 RESID 65 (L): -3.505 -0.385 -0.056 -2.832 -3.366 -0.628 RESID 66 (K): 3.893 -0.232 -1.828 -2.812 -1.119 -0.118 RESID 67 (T): -1.157 0.512 -2.336 -2.441 -2.182 -0.512 RESID 68 (D): 2.833 -0.590 -2.646 1.616 -10.897 -0.456 RESID 69 (D): 3.152 0.296 -2.987 -2.313 0.528 0.386 RESID 70 (L): 7.871 0.138 -1.620 -2.802 -0.273 0.568 RESID 71 (L): 1.177 -0.168 -3.294 -2.103 -0.889 0.470 RESID 72 (L): -5.139 0.169 -2.373 -2.781 -1.236 -0.178 RESID 73 (I): -5.368 0.504 -2.328 -0.371 1.840 -0.329 RESID 74 (R): -5.589 0.092 -2.103 -2.703 0.115 -0.629 RESID 75 (G): -0.429 ----- -1.431 -1.869 ----- 0.273 RESID 76 (K): 3.268 0.161 -1.815 -2.456 1.265 -0.400 RESID 77 (I): 10.212 0.072 -2.827 -2.552 -0.915 0.358 RESID 78 (S): 2.295 -0.168 -2.405 -2.019 -1.552 0.396 RESID 79 (N): -3.130 0.210 -1.306 -3.038 -1.949 -0.737 DATA CS_STAT_INFO N RMS: 3.482 ppm Count: 76 Average Difference: 0.210 +/- 3.499 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 82 Average Difference: 0.045 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 2.513 ppm Count: 77 Average Difference: 2.330 +/- 0.947 ppm DATA CS_STAT_INFO CA RMS: 2.667 ppm Count: 77 Average Difference: 2.421 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 2.554 ppm Count: 72 Average Difference: 1.843 +/- 1.779 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 76 Average Difference: -0.025 +/- 0.574 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (L): N 124.723 124.723 125.188 -0.465 RESID 3 (L): HA 4.781 4.781 5.294 -0.513 RESID 3 (L): C 173.610 173.610 175.580 -1.970 RESID 3 (L): CA 50.999 50.999 53.307 -2.308 RESID 3 (L): CB 43.261 43.261 45.460 -2.199 RESID 3 (L): H 9.107 9.107 8.593 0.514 RESID 4 (T): N 121.335 121.335 123.301 -1.966 RESID 4 (T): HA 4.598 4.598 4.668 -0.070 RESID 4 (T): C 169.982 169.982 173.848 -3.866 RESID 4 (T): CA 60.227 60.227 61.837 -1.610 RESID 4 (T): CB 67.644 67.644 69.339 -1.695 RESID 4 (T): H 8.563 8.563 8.862 -0.299 RESID 5 (I): N 125.043 125.043 129.850 -4.807 RESID 5 (I): HA 5.004 5.004 5.057 -0.053 RESID 5 (I): C 172.638 172.638 175.443 -2.805 RESID 5 (I): CA 56.141 56.141 59.780 -3.639 RESID 5 (I): CB 37.027 37.027 39.166 -2.139 RESID 5 (I): H 8.881 8.881 8.065 0.816 RESID 6 (S): N 120.377 120.377 121.637 -1.260 RESID 6 (S): HA 4.987 4.987 4.918 0.069 RESID 6 (S): C 170.957 170.957 173.453 -2.496 RESID 6 (S): CA 53.209 53.209 56.069 -2.860 RESID 6 (S): CB 61.763 61.763 64.831 -3.068 RESID 6 (S): H 8.701 8.701 9.169 -0.468 RESID 7 (N): N 125.050 125.050 124.169 0.881 RESID 7 (N): HA 4.933 4.933 4.696 0.237 RESID 7 (N): C 173.357 173.357 175.424 -2.067 RESID 7 (N): CA 49.948 49.948 51.900 -1.952 RESID 7 (N): CB 36.767 36.767 38.758 -1.991 RESID 7 (N): H 8.816 8.816 8.684 0.132 RESID 8 (E): N 124.749 124.749 126.232 -1.483 RESID 8 (E): HA 3.997 3.997 4.085 -0.088 RESID 8 (E): C 175.476 175.476 176.947 -1.471 RESID 8 (E): CA 55.884 55.884 58.399 -2.515 RESID 8 (E): CB 28.025 28.025 29.340 -1.315 RESID 8 (E): H 8.798 8.798 8.087 0.711 RESID 9 (L): N 118.513 118.513 119.001 -0.488 RESID 9 (L): HA 4.192 4.192 4.301 -0.109 RESID 9 (L): C 177.076 177.076 178.794 -1.718 RESID 9 (L): CA 54.876 54.876 57.164 -2.288 RESID 9 (L): CB 38.324 38.324 43.047 -4.723 RESID 9 (L): H 8.427 8.427 7.785 0.642 RESID 10 (T): N 105.721 105.721 111.364 -5.643 RESID 10 (T): HA 4.290 4.290 4.355 -0.065 RESID 10 (T): C 174.195 174.195 175.558 -1.363 RESID 10 (T): CA 58.581 58.581 63.506 -4.925 RESID 10 (T): CB 68.218 68.218 70.676 -2.458 RESID 10 (T): H 7.239 7.239 8.265 -1.026 RESID 11 (G): N 111.431 111.431 110.583 0.848 RESID 11 (G): C 171.627 171.627 173.958 -2.331 RESID 11 (G): CA 43.284 43.284 45.048 -1.764 RESID 11 (G): H 8.235 8.235 8.355 -0.120 RESID 12 (E): N 119.318 119.318 119.841 -0.523 RESID 12 (E): HA 4.084 4.084 4.275 -0.191 RESID 12 (E): C 172.352 172.352 175.037 -2.685 RESID 12 (E): CA 54.097 54.097 55.493 -1.396 RESID 12 (E): CB 29.675 29.675 30.659 -0.984 RESID 12 (E): H 7.531 7.531 7.906 -0.375 RESID 13 (I): N 121.703 121.703 120.496 1.207 RESID 13 (I): HA 4.742 4.742 4.315 0.427 RESID 13 (I): C 172.686 172.686 175.593 -2.907 RESID 13 (I): CA 57.203 57.203 58.483 -1.280 RESID 13 (I): CB 37.459 37.459 38.086 -0.627 RESID 13 (I): H 8.116 8.116 8.266 -0.150 RESID 14 (Y): N 127.025 127.025 126.525 0.500 RESID 14 (Y): HA 4.657 4.657 4.863 -0.206 RESID 14 (Y): C 172.038 172.038 175.936 -3.898 RESID 14 (Y): CA 54.023 54.023 56.218 -2.195 RESID 14 (Y): CB 39.535 39.535 39.984 -0.450 RESID 14 (Y): H 9.281 9.281 8.561 0.720 RESID 15 (G): N 109.813 109.813 108.351 1.462 RESID 15 (G): C 169.372 169.372 172.526 -3.154 RESID 15 (G): CA 40.829 40.829 42.606 -1.777 RESID 15 (G): H 8.337 8.337 8.677 -0.340 RESID 16 (P): HA 4.579 4.579 4.497 0.082 RESID 16 (P): C 174.200 174.200 175.901 -1.701 RESID 16 (P): CA 59.728 59.728 63.338 -3.610 RESID 16 (P): CB 31.924 31.924 30.984 0.940 RESID 17 (I): N 122.526 122.526 126.118 -3.592 RESID 17 (I): HA 4.262 4.262 4.188 0.074 RESID 17 (I): C 172.081 172.081 175.459 -3.378 RESID 17 (I): CA 57.194 57.194 60.752 -3.558 RESID 17 (I): CB 37.892 37.892 39.346 -1.454 RESID 17 (I): H 9.339 9.339 7.929 1.410 RESID 18 (E): N 125.668 125.668 129.052 -3.384 RESID 18 (E): HA 4.743 4.743 4.350 0.393 RESID 18 (E): C 173.962 173.962 175.297 -1.335 RESID 18 (E): CA 53.597 53.597 56.166 -2.569 RESID 18 (E): CB 27.628 27.628 29.465 -1.837 RESID 18 (E): H 8.373 8.373 8.790 -0.417 RESID 19 (V): N 119.344 119.344 122.592 -3.248 RESID 19 (V): HA 4.535 4.535 4.470 0.065 RESID 19 (V): C 172.450 172.450 175.261 -2.811 RESID 19 (V): CA 56.543 56.543 60.468 -3.925 RESID 19 (V): CB 32.357 32.357 33.295 -0.938 RESID 19 (V): H 8.767 8.767 7.902 0.865 RESID 20 (S): N 115.508 115.508 121.316 -5.808 RESID 20 (S): HA 4.507 4.507 4.806 -0.299 RESID 20 (S): C 173.487 173.487 175.556 -2.069 RESID 20 (S): CA 54.397 54.397 57.173 -2.776 RESID 20 (S): CB 62.022 62.022 65.701 -3.679 RESID 20 (S): H 7.825 7.825 8.461 -0.636 RESID 21 (E): N 122.824 122.824 123.276 -0.452 RESID 21 (E): HA 3.875 3.875 4.180 -0.305 RESID 21 (E): C 172.648 172.648 176.762 -4.114 RESID 21 (E): CA 55.918 55.918 58.634 -2.716 RESID 21 (E): CB 26.648 26.648 29.547 -2.899 RESID 21 (E): H 8.740 8.740 9.070 -0.330 RESID 22 (D): N 114.171 114.171 119.322 -5.151 RESID 22 (D): HA 4.529 4.529 4.582 -0.053 RESID 22 (D): C 173.668 173.668 175.967 -2.299 RESID 22 (D): CA 51.146 51.146 54.237 -3.091 RESID 22 (D): CB 38.584 38.584 40.492 -1.908 RESID 22 (D): H 7.780 7.780 8.462 -0.682 RESID 23 (M): N 121.446 121.446 120.071 1.375 RESID 23 (M): HA 3.928 3.928 4.435 -0.507 RESID 23 (M): C 172.507 172.507 174.874 -2.367 RESID 23 (M): CA 54.455 54.455 54.803 -0.347 RESID 23 (M): CB 31.492 31.492 34.459 -2.967 RESID 23 (M): H 7.346 7.346 7.563 -0.217 RESID 24 (A): N 127.857 127.857 122.666 5.191 RESID 24 (A): HA 4.435 4.435 4.620 -0.185 RESID 24 (A): C 177.422 177.422 177.991 -0.569 RESID 24 (A): CA 49.073 49.073 50.638 -1.565 RESID 24 (A): CB 16.789 16.789 20.093 -3.304 RESID 24 (A): H 8.924 8.924 8.465 0.459 RESID 25 (L): N 124.900 124.900 121.036 3.864 RESID 25 (L): HA 3.780 3.780 4.050 -0.270 RESID 25 (L): C 176.449 176.449 177.471 -1.022 RESID 25 (L): CA 55.833 55.833 57.777 -1.944 RESID 25 (L): CB 37.978 37.978 40.642 -2.664 RESID 25 (L): H 8.489 8.489 8.878 -0.389 RESID 26 (T): N 108.420 108.420 113.065 -4.645 RESID 26 (T): HA 3.999 3.999 3.954 0.045 RESID 26 (T): C 174.844 174.844 176.374 -1.530 RESID 26 (T): CA 63.092 63.092 66.171 -3.079 RESID 26 (T): CB 65.553 65.553 67.719 -2.166 RESID 26 (T): H 8.240 8.240 8.276 -0.036 RESID 27 (D): N 121.309 121.309 121.477 -0.168 RESID 27 (D): HA 4.494 4.494 4.471 0.023 RESID 27 (D): C 176.277 176.277 178.328 -2.051 RESID 27 (D): CA 54.605 54.605 56.866 -2.261 RESID 27 (D): CB 37.978 37.978 40.517 -2.539 RESID 27 (D): H 6.846 6.846 8.370 -1.524 RESID 28 (L): N 123.504 123.504 120.888 2.616 RESID 28 (L): HA 3.995 3.995 4.130 -0.135 RESID 28 (L): C 175.671 175.671 178.397 -2.726 RESID 28 (L): CA 55.497 55.497 57.544 -2.047 RESID 28 (L): CB 38.128 38.128 41.474 -3.346 RESID 28 (L): H 7.662 7.662 7.654 0.008 RESID 29 (I): N 118.569 118.569 119.591 -1.022 RESID 29 (I): HA 3.092 3.092 3.787 -0.695 RESID 29 (I): C 174.892 174.892 178.282 -3.390 RESID 29 (I): CA 62.863 62.863 63.561 -0.698 RESID 29 (I): CB 34.173 34.173 35.857 -1.684 RESID 29 (I): H 8.456 8.456 8.565 -0.109 RESID 30 (A): N 120.577 120.577 122.876 -2.299 RESID 30 (A): HA 4.170 4.170 4.042 0.129 RESID 30 (A): C 178.482 178.482 179.903 -1.421 RESID 30 (A): CA 53.015 53.015 55.523 -2.508 RESID 30 (A): CB 15.318 15.318 18.107 -2.789 RESID 30 (A): H 7.448 7.448 8.503 -1.055 RESID 31 (L): N 121.250 121.250 118.346 2.904 RESID 31 (L): HA 4.087 4.087 4.063 0.024 RESID 31 (L): C 176.253 176.253 179.150 -2.897 RESID 31 (L): CA 55.923 55.923 57.301 -1.378 RESID 31 (L): CB 39.449 39.449 41.636 -2.187 RESID 31 (L): H 7.370 7.370 7.523 -0.153 RESID 32 (L): N 117.774 117.774 121.232 -3.458 RESID 32 (L): HA 3.651 3.651 3.977 -0.326 RESID 32 (L): C 178.783 178.783 178.633 0.150 RESID 32 (L): CA 54.969 54.969 58.291 -3.322 RESID 32 (L): CB 38.151 38.151 41.621 -3.470 RESID 32 (L): H 8.298 8.298 8.399 -0.101 RESID 33 (Q): N 120.632 120.632 118.245 2.387 RESID 33 (Q): HA 4.556 4.556 4.386 0.170 RESID 33 (Q): C 175.089 175.089 178.511 -3.422 RESID 33 (Q): CA 56.277 56.277 58.632 -2.355 RESID 33 (Q): CB 27.081 27.081 29.058 -1.977 RESID 33 (Q): H 8.824 8.824 8.644 0.180 RESID 34 (A): N 120.396 120.396 121.395 -0.999 RESID 34 (A): HA 4.093 4.093 4.063 0.030 RESID 34 (A): C 177.682 177.682 178.813 -1.131 RESID 34 (A): CA 52.550 52.550 54.720 -2.170 RESID 34 (A): CB 16.356 16.356 18.589 -2.233 RESID 34 (A): H 7.426 7.426 8.035 -0.609 RESID 35 (D): N 113.552 113.552 116.449 -2.897 RESID 35 (D): HA 4.714 4.714 4.615 0.099 RESID 35 (D): C 175.930 175.930 177.335 -1.405 RESID 35 (D): CA 53.393 53.393 55.610 -2.217 RESID 35 (D): CB 40.400 40.400 42.295 -1.895 RESID 35 (D): H 8.390 8.390 8.365 0.025 RESID 36 (C): N 114.183 114.183 119.120 -4.937 RESID 36 (C): HA 4.059 4.059 3.575 0.484 RESID 36 (C): C 172.148 172.148 176.066 -3.918 RESID 36 (C): CA 54.455 54.455 58.930 -4.475 RESID 36 (C): CB 26.994 26.994 29.194 -2.200 RESID 36 (C): H 7.565 7.565 7.452 0.113 RESID 37 (G): N 106.664 106.664 108.420 -1.756 RESID 37 (G): C 172.211 172.211 173.780 -1.569 RESID 37 (G): CA 44.002 44.002 44.833 -0.831 RESID 37 (G): H 7.817 7.817 7.612 0.205 RESID 38 (F): N 119.727 119.727 121.645 -1.918 RESID 38 (F): HA 4.460 4.460 4.368 0.092 RESID 38 (F): C 171.682 171.682 174.969 -3.287 RESID 38 (F): CA 55.712 55.712 57.936 -2.224 RESID 38 (F): CB 38.411 38.411 39.589 -1.178 RESID 38 (F): H 7.271 7.271 7.994 -0.723 RESID 39 (D): N 132.964 132.964 127.818 5.146 RESID 39 (D): HA 4.539 4.539 4.600 -0.061 RESID 39 (D): C 173.724 173.724 176.140 -2.416 RESID 39 (D): CA 49.216 49.216 53.686 -4.470 RESID 39 (D): CB 39.629 39.629 41.901 -2.272 RESID 39 (D): H 10.554 10.554 8.993 1.561 RESID 40 (K): N 124.102 124.102 123.521 0.581 RESID 40 (K): HA 3.860 3.860 3.820 0.040 RESID 40 (K): C 174.524 174.524 177.884 -3.360 RESID 40 (K): CA 55.884 55.884 59.275 -3.391 RESID 40 (K): CB 30.021 30.021 31.903 -1.882 RESID 40 (K): H 8.764 8.764 7.529 1.235 RESID 41 (T): N 109.254 109.254 107.819 1.435 RESID 41 (T): HA 4.130 4.130 4.199 -0.069 RESID 41 (T): C 173.072 173.072 174.484 -1.412 RESID 41 (T): CA 60.987 60.987 63.545 -2.558 RESID 41 (T): CB 66.962 66.962 68.650 -1.688 RESID 41 (T): H 8.403 8.403 8.043 0.360 RESID 42 (K): N 118.219 118.219 119.905 -1.686 RESID 42 (K): HA 4.233 4.233 4.481 -0.248 RESID 42 (K): C 173.383 173.383 174.067 -0.684 RESID 42 (K): CA 53.817 53.817 55.871 -2.054 RESID 42 (K): CB 33.389 33.389 33.483 -0.094 RESID 42 (K): H 7.043 7.043 7.607 -0.564 RESID 43 (H): N 121.191 121.191 120.076 1.115 RESID 43 (H): HA 5.377 5.377 4.855 0.522 RESID 43 (H): C 171.059 171.059 172.652 -1.593 RESID 43 (H): CA 51.503 51.503 55.964 -4.461 RESID 43 (H): CB 34.428 34.428 34.343 0.085 RESID 43 (H): H 8.004 8.004 7.905 0.099 RESID 44 (D): N 118.132 118.132 119.611 -1.479 RESID 44 (D): HA 5.114 5.114 5.170 -0.056 RESID 44 (D): C 171.777 171.777 174.870 -3.093 RESID 44 (D): CA 51.116 51.116 53.895 -2.779 RESID 44 (D): CB 44.292 44.292 44.592 -0.300 RESID 44 (D): H 9.023 9.023 8.850 0.173 RESID 45 (L): N 121.871 121.871 124.627 -2.756 RESID 45 (L): HA 5.158 5.158 5.578 -0.420 RESID 45 (L): C 172.550 172.550 175.367 -2.817 RESID 45 (L): CA 50.728 50.728 53.359 -2.631 RESID 45 (L): CB 42.389 42.389 43.887 -1.498 RESID 45 (L): H 9.024 9.024 8.661 0.363 RESID 46 (Y): N 123.280 123.280 126.378 -3.098 RESID 46 (Y): HA 5.074 5.074 4.860 0.214 RESID 46 (Y): C 173.178 173.178 175.024 -1.846 RESID 46 (Y): CA 54.450 54.450 56.521 -2.071 RESID 46 (Y): CB 39.730 39.730 39.740 -0.010 RESID 46 (Y): H 9.620 9.620 9.292 0.328 RESID 47 (Y): N 119.601 119.601 126.286 -6.685 RESID 47 (Y): HA 4.911 4.911 4.858 0.053 RESID 47 (Y): C 173.141 173.141 175.186 -2.045 RESID 47 (Y): CA 53.830 53.830 56.342 -2.512 RESID 47 (Y): CB 38.238 38.238 40.367 -2.129 RESID 47 (Y): H 8.710 8.710 9.053 -0.343 RESID 48 (N): N 127.212 127.212 124.068 3.144 RESID 48 (N): HA 3.865 3.865 4.017 -0.152 RESID 48 (N): C 171.951 171.951 175.422 -3.471 RESID 48 (N): CA 52.395 52.395 55.446 -3.051 RESID 48 (N): CB 34.000 34.000 37.191 -3.191 RESID 48 (N): H 9.140 9.140 8.881 0.259 RESID 49 (M): N 113.563 113.563 116.986 -3.423 RESID 49 (M): HA 4.222 4.222 4.649 -0.427 RESID 49 (M): C 172.859 172.859 175.487 -2.628 RESID 49 (M): CA 53.597 53.597 55.927 -2.330 RESID 49 (M): CB 28.292 28.292 35.481 -7.189 RESID 49 (M): H 8.422 8.422 7.960 0.462 RESID 50 (D): N 119.979 119.979 118.841 1.138 RESID 50 (D): HA 4.866 4.866 4.910 -0.044 RESID 50 (D): C 171.857 171.857 174.293 -2.436 RESID 50 (D): CA 50.991 50.991 53.294 -2.303 RESID 50 (D): CB 40.919 40.919 44.398 -3.479 RESID 50 (D): H 7.934 7.934 7.770 0.164 RESID 51 (I): N 122.114 122.114 119.531 2.583 RESID 51 (I): HA 3.341 3.341 4.139 -0.798 RESID 51 (I): C 174.142 174.142 176.871 -2.729 RESID 51 (I): CA 59.141 59.141 61.829 -2.688 RESID 51 (I): CB 36.249 36.249 37.910 -1.661 RESID 51 (I): H 8.119 8.119 7.605 0.514 RESID 52 (L): N 128.708 128.708 122.017 6.691 RESID 52 (L): HA 4.292 4.292 4.144 0.148 RESID 52 (L): C 172.838 172.838 177.087 -4.249 RESID 52 (L): CA 51.271 51.271 55.152 -3.881 RESID 52 (L): CB 39.708 39.708 41.715 -2.007 RESID 52 (L): H 8.753 8.753 7.853 0.900 RESID 53 (D): N 123.380 123.380 117.326 6.054 RESID 53 (D): HA 4.566 4.566 4.587 -0.021 RESID 53 (D): C 174.438 174.438 177.327 -2.889 RESID 53 (D): CA 50.650 50.650 54.547 -3.897 RESID 53 (D): CB 39.888 39.888 42.811 -2.923 RESID 53 (D): H 8.604 8.604 8.360 0.244 RESID 54 (S): N 120.108 120.108 117.016 3.092 RESID 54 (S): HA 4.097 4.097 4.293 -0.196 RESID 54 (S): C 171.835 171.835 175.020 -3.185 RESID 54 (S): CA 57.862 57.862 61.055 -3.193 RESID 54 (S): CB 60.725 60.725 63.029 -2.304 RESID 54 (S): H 8.562 8.562 8.541 0.021 RESID 55 (N): N 118.035 118.035 119.172 -1.137 RESID 55 (N): HA 4.570 4.570 4.865 -0.295 RESID 55 (N): C 173.335 173.335 175.057 -1.722 RESID 55 (N): CA 51.620 51.620 53.294 -1.674 RESID 55 (N): CB 36.421 36.421 39.559 -3.138 RESID 55 (N): H 8.557 8.557 8.425 0.132 RESID 56 (R): N 118.952 118.952 118.158 0.794 RESID 56 (R): HA 4.249 4.249 4.075 0.174 RESID 56 (R): C 173.619 173.619 174.950 -1.331 RESID 56 (R): CA 54.295 54.295 57.070 -2.775 RESID 56 (R): CB 29.502 29.502 28.163 1.339 RESID 56 (R): H 7.473 7.473 8.175 -0.702 RESID 57 (T): N 115.484 115.484 113.610 1.874 RESID 57 (T): HA 4.694 4.694 4.519 0.175 RESID 57 (T): C 171.238 171.238 174.226 -2.988 RESID 57 (T): CA 59.453 59.453 61.961 -2.508 RESID 57 (T): CB 67.038 67.038 68.715 -1.677 RESID 57 (T): H 7.980 7.980 8.154 -0.174 RESID 58 (Q): N 122.413 122.413 120.870 1.543 RESID 58 (Q): HA 4.327 4.327 4.712 -0.385 RESID 58 (Q): C 173.576 173.576 174.264 -0.688 RESID 58 (Q): CA 54.335 54.335 53.891 0.444 RESID 58 (Q): CB 28.205 28.205 31.563 -3.358 RESID 58 (Q): H 8.158 8.158 7.652 0.506 RESID 59 (S): N 115.282 115.282 118.503 -3.221 RESID 59 (S): HA 4.940 4.940 4.365 0.575 RESID 59 (S): C 172.561 172.561 176.064 -3.503 RESID 59 (S): CA 54.247 54.247 58.138 -3.891 RESID 59 (S): CB 63.579 63.579 64.139 -0.560 RESID 59 (S): H 8.397 8.397 9.393 -0.996 RESID 60 (L): N 119.021 119.021 122.138 -3.117 RESID 60 (L): HA 3.730 3.730 3.857 -0.127 RESID 60 (L): C 177.271 177.271 178.880 -1.609 RESID 60 (L): CA 55.574 55.574 59.692 -4.118 RESID 60 (L): CB 37.284 37.284 41.022 -3.738 RESID 60 (L): H 8.295 8.295 8.883 -0.588 RESID 61 (K): N 120.430 120.430 117.501 2.929 RESID 61 (K): HA 3.911 3.911 4.054 -0.143 RESID 61 (K): C 176.558 176.558 178.399 -1.841 RESID 61 (K): CA 56.699 56.699 58.678 -1.979 RESID 61 (K): CB 30.281 30.281 31.063 -0.782 RESID 61 (K): H 8.390 8.390 8.658 -0.268 RESID 62 (E): N 116.899 116.899 119.501 -2.602 RESID 62 (E): HA 3.883 3.883 4.149 -0.266 RESID 62 (E): C 175.594 175.594 178.027 -2.433 RESID 62 (E): CA 55.768 55.768 58.300 -2.532 RESID 62 (E): CB 27.686 27.686 29.544 -1.858 RESID 62 (E): H 7.506 7.506 7.851 -0.345 RESID 63 (L): N 116.728 116.728 118.861 -2.133 RESID 63 (L): HA 4.037 4.037 4.054 -0.017 RESID 63 (L): C 174.957 174.957 178.591 -3.634 RESID 63 (L): CA 53.275 53.275 56.980 -3.705 RESID 63 (L): CB 39.622 39.622 42.394 -2.772 RESID 63 (L): H 7.542 7.542 8.439 -0.897 RESID 64 (G): N 105.490 105.490 104.378 1.112 RESID 64 (G): C 172.263 172.263 173.755 -1.492 RESID 64 (G): CA 43.926 43.926 44.705 -0.779 RESID 64 (G): H 7.331 7.331 7.996 -0.665 RESID 65 (L): N 118.610 118.610 120.390 -1.780 RESID 65 (L): HA 4.033 4.033 4.402 -0.369 RESID 65 (L): C 175.966 175.966 176.323 -0.357 RESID 65 (L): CA 53.182 53.182 55.538 -2.356 RESID 65 (L): CB 39.795 39.795 43.062 -3.267 RESID 65 (L): H 7.763 7.763 8.411 -0.648 RESID 66 (K): N 122.013 122.013 117.523 4.490 RESID 66 (K): HA 4.320 4.320 4.516 -0.196 RESID 66 (K): C 174.511 174.511 176.471 -1.960 RESID 66 (K): CA 52.860 52.860 55.983 -3.123 RESID 66 (K): CB 31.405 31.405 32.469 -1.064 RESID 66 (K): H 9.141 9.141 8.831 0.310 RESID 67 (T): N 113.247 113.247 113.447 -0.200 RESID 67 (T): HA 4.692 4.692 4.303 0.389 RESID 67 (T): C 171.600 171.600 174.306 -2.706 RESID 67 (T): CA 62.892 62.892 64.698 -1.806 RESID 67 (T): CB 66.569 66.569 68.864 -2.295 RESID 67 (T): H 8.122 8.122 8.391 -0.269 RESID 68 (D): N 118.696 118.696 118.728 -0.032 RESID 68 (D): HA 4.238 4.238 4.770 -0.532 RESID 68 (D): C 172.362 172.362 175.330 -2.968 RESID 68 (D): CA 54.062 54.062 52.709 1.353 RESID 68 (D): CB 30.484 30.484 41.536 -11.052 RESID 68 (D): H 7.467 7.467 7.888 -0.421 RESID 69 (D): N 122.570 122.570 119.705 2.865 RESID 69 (D): HA 4.983 4.983 4.684 0.299 RESID 69 (D): C 172.151 172.151 175.221 -3.070 RESID 69 (D): CA 50.883 50.883 52.648 -1.765 RESID 69 (D): CB 43.254 43.254 42.099 1.155 RESID 69 (D): H 8.152 8.152 7.619 0.533 RESID 70 (L): N 122.414 122.414 113.045 9.369 RESID 70 (L): HA 5.298 5.298 4.922 0.376 RESID 70 (L): C 173.191 173.191 174.743 -1.552 RESID 70 (L): CA 51.813 51.813 54.120 -2.307 RESID 70 (L): CB 44.205 44.205 45.383 -1.178 RESID 70 (L): H 8.948 8.948 8.286 0.662 RESID 71 (L): N 123.165 123.165 113.892 9.273 RESID 71 (L): HA 5.074 5.074 5.489 -0.415 RESID 71 (L): C 172.492 172.492 174.314 -1.822 RESID 71 (L): CA 51.077 51.077 53.633 -2.556 RESID 71 (L): CB 43.050 43.050 45.421 -2.371 RESID 71 (L): H 8.612 8.612 8.500 0.112 RESID 72 (L): N 120.371 120.371 119.533 0.838 RESID 72 (L): HA 5.354 5.354 5.359 -0.005 RESID 72 (L): C 173.773 173.773 176.573 -2.800 RESID 72 (L): CA 50.883 50.883 53.543 -2.660 RESID 72 (L): CB 43.202 43.202 45.671 -2.469 RESID 72 (L): H 8.583 8.583 8.824 -0.241 RESID 73 (I): N 121.847 121.847 124.034 -2.187 RESID 73 (I): HA 4.741 4.741 4.333 0.408 RESID 73 (I): C 172.505 172.505 174.048 -1.543 RESID 73 (I): CA 58.908 58.908 59.579 -0.671 RESID 73 (I): CB 37.719 37.719 36.380 1.339 RESID 73 (I): H 8.878 8.878 9.004 -0.126 RESID 74 (R): N 123.187 123.187 127.503 -4.316 RESID 74 (R): HA 4.611 4.611 4.560 0.051 RESID 74 (R): C 173.314 173.314 176.959 -3.645 RESID 74 (R): CA 51.697 51.697 54.782 -3.085 RESID 74 (R): CB 32.357 32.357 33.246 -0.889 RESID 74 (R): H 8.668 8.668 8.972 -0.304 RESID 75 (G): N 106.772 106.772 108.143 -1.371 RESID 75 (G): C 172.219 172.219 173.994 -1.775 RESID 75 (G): CA 43.060 43.060 45.367 -2.307 RESID 75 (G): H 8.814 8.814 8.508 0.306 RESID 76 (K): N 122.700 122.700 120.548 2.152 RESID 76 (K): HA 4.118 4.118 4.364 -0.246 RESID 76 (K): C 174.639 174.639 177.900 -3.261 RESID 76 (K): CA 54.760 54.760 55.823 -1.063 RESID 76 (K): CB 30.973 30.973 32.966 -1.993 RESID 76 (K): H 7.829 7.829 7.856 -0.027 RESID 77 (I): N 122.609 122.609 120.376 2.233 RESID 77 (I): HA 4.068 4.068 3.880 0.188 RESID 77 (I): C 174.066 174.066 176.554 -2.488 RESID 77 (I): CA 58.676 58.676 62.877 -4.201 RESID 77 (I): CB 36.162 36.162 37.844 -1.683 RESID 77 (I): H 8.308 8.308 8.313 -0.005 RESID 78 (S): N 119.421 119.421 116.333 3.088 RESID 78 (S): HA 4.321 4.321 4.376 -0.055 RESID 78 (S): C 171.879 171.879 173.942 -2.063 RESID 78 (S): CA 55.419 55.419 57.902 -2.483 RESID 78 (S): CB 61.322 61.322 63.605 -2.283 RESID 78 (S): H 8.311 8.311 7.895 0.416 RESID 79 (N): N 121.025 121.025 123.784 -2.759 RESID 79 (N): HA 4.654 4.654 4.581 0.073 RESID 79 (N): C 172.903 172.903 175.489 -2.586 RESID 79 (N): CA 50.767 50.767 53.263 -2.496 RESID 79 (N): CB 36.421 36.421 38.175 -1.754 RESID 79 (N): H 8.368 8.368 8.679 -0.311 N HA C CA CB H RESID 4 (T): -1.966 -0.070 -3.866 -1.610 -1.695 -0.299 RESID 5 (I): -4.807 -0.053 -2.805 -3.639 -2.139 0.816 RESID 6 (S): -1.260 0.069 -2.496 -2.860 -3.068 -0.468 RESID 7 (N): 0.881 0.237 -2.067 -1.952 -1.991 0.132 RESID 8 (E): -1.483 -0.088 -1.471 -2.515 -1.315 0.711 RESID 9 (L): -0.488 -0.109 -1.718 -2.288 -4.723 0.642 RESID 10 (T): -5.643 -0.065 -1.363 -4.925 -2.458 -1.026 RESID 11 (G): 0.848 ----- -2.331 -1.764 ----- -0.120 RESID 12 (E): -0.523 -0.191 -2.685 -1.396 -0.984 -0.375 RESID 13 (I): 1.207 0.427 -2.907 -1.280 -0.627 -0.150 RESID 14 (Y): 0.500 -0.206 -3.898 -2.195 -0.450 0.720 RESID 15 (G): 1.462 ----- -3.154 -1.777 ----- -0.340 RESID 16 (P): ----- 0.082 -1.701 -3.610 0.940 ----- RESID 17 (I): -3.592 0.074 -3.378 -3.558 -1.454 1.410 RESID 18 (E): -3.384 0.393 -1.335 -2.569 -1.837 -0.417 RESID 19 (V): -3.248 0.065 -2.811 -3.925 -0.938 0.865 RESID 20 (S): -5.808 -0.299 -2.069 -2.776 -3.679 -0.636 RESID 21 (E): -0.452 -0.305 -4.114 -2.716 -2.899 -0.330 RESID 22 (D): -5.151 -0.053 -2.299 -3.091 -1.908 -0.682 RESID 23 (M): 1.375 -0.507 -2.367 -0.347 -2.967 -0.217 RESID 24 (A): 5.191 -0.185 -0.569 -1.565 -3.304 0.459 RESID 25 (L): 3.864 -0.270 -1.022 -1.944 -2.664 -0.389 RESID 26 (T): -4.645 0.045 -1.530 -3.079 -2.166 -0.036 RESID 27 (D): -0.168 0.023 -2.051 -2.261 -2.539 -1.524 RESID 28 (L): 2.616 -0.135 -2.726 -2.047 -3.346 0.008 RESID 29 (I): -1.022 -0.695 -3.390 -0.698 -1.684 -0.109 RESID 30 (A): -2.299 0.129 -1.421 -2.508 -2.789 -1.055 RESID 31 (L): 2.904 0.024 -2.897 -1.378 -2.187 -0.153 RESID 32 (L): -3.458 -0.326 0.150 -3.322 -3.470 -0.101 RESID 33 (Q): 2.387 0.170 -3.422 -2.355 -1.977 0.180 RESID 34 (A): -0.999 0.030 -1.131 -2.170 -2.233 -0.609 RESID 35 (D): -2.897 0.099 -1.405 -2.217 -1.895 0.025 RESID 36 (C): -4.937 0.484 -3.918 -4.475 -2.200 0.113 RESID 37 (G): -1.756 ----- -1.569 -0.831 ----- 0.205 RESID 38 (F): -1.918 0.092 -3.287 -2.224 -1.178 -0.723 RESID 39 (D): 5.146 -0.061 -2.416 -4.470 -2.272 1.561 RESID 40 (K): 0.581 0.040 -3.360 -3.391 -1.882 1.235 RESID 41 (T): 1.435 -0.069 -1.412 -2.558 -1.688 0.360 RESID 42 (K): -1.686 -0.248 -0.684 -2.054 -0.094 -0.564 RESID 43 (H): 1.115 0.522 -1.593 -4.461 0.085 0.099 RESID 44 (D): -1.479 -0.056 -3.093 -2.779 -0.300 0.173 RESID 45 (L): -2.756 -0.420 -2.817 -2.631 -1.498 0.363 RESID 46 (Y): -3.098 0.214 -1.846 -2.071 -0.010 0.328 RESID 47 (Y): -6.685 0.053 -2.045 -2.512 -2.129 -0.343 RESID 48 (N): 3.144 -0.152 -3.471 -3.051 -3.191 0.259 RESID 49 (M): -3.423 -0.427 -2.628 -2.330 -7.189 0.462 RESID 50 (D): 1.138 -0.044 -2.436 -2.303 -3.479 0.164 RESID 51 (I): 2.583 -0.798 -2.729 -2.688 -1.661 0.514 RESID 52 (L): 6.691 0.148 -4.249 -3.881 -2.007 0.900 RESID 53 (D): 6.054 -0.021 -2.889 -3.897 -2.923 0.244 RESID 54 (S): 3.092 -0.196 -3.185 -3.193 -2.304 0.021 RESID 55 (N): -1.137 -0.295 -1.722 -1.674 -3.138 0.132 RESID 56 (R): 0.794 0.174 -1.331 -2.775 1.339 -0.702 RESID 57 (T): 1.874 0.175 -2.988 -2.508 -1.677 -0.174 RESID 58 (Q): 1.543 -0.385 -0.688 0.444 -3.358 0.506 RESID 59 (S): -3.221 0.575 -3.503 -3.891 -0.560 -0.996 RESID 60 (L): -3.117 -0.127 -1.609 -4.118 -3.738 -0.588 RESID 61 (K): 2.929 -0.143 -1.841 -1.979 -0.782 -0.268 RESID 62 (E): -2.602 -0.266 -2.433 -2.532 -1.858 -0.345 RESID 63 (L): -2.133 -0.017 -3.634 -3.705 -2.772 -0.897 RESID 64 (G): 1.112 ----- -1.492 -0.779 ----- -0.665 RESID 65 (L): -1.780 -0.369 -0.357 -2.356 -3.267 -0.648 RESID 66 (K): 4.490 -0.196 -1.960 -3.123 -1.064 0.310 RESID 67 (T): -0.200 0.389 -2.706 -1.806 -2.295 -0.269 RESID 68 (D): -0.032 -0.532 -2.968 1.353 -11.052 -0.421 RESID 69 (D): 2.865 0.299 -3.070 -1.765 1.155 0.533 RESID 70 (L): 9.369 0.376 -1.552 -2.307 -1.178 0.662 RESID 71 (L): 9.273 -0.415 -1.822 -2.556 -2.371 0.112 RESID 72 (L): 0.838 -0.005 -2.800 -2.660 -2.469 -0.241 RESID 73 (I): -2.187 0.408 -1.543 -0.671 1.339 -0.126 RESID 74 (R): -4.316 0.051 -3.645 -3.085 -0.889 -0.304 RESID 75 (G): -1.371 ----- -1.775 -2.307 ----- 0.306 RESID 76 (K): 2.152 -0.246 -3.261 -1.063 -1.993 -0.027 RESID 77 (I): 2.233 0.188 -2.488 -4.201 -1.683 -0.005 RESID 78 (S): 3.088 -0.055 -2.063 -2.483 -2.283 0.416 RESID 79 (N): -2.759 0.073 -2.586 -2.496 -1.754 -0.311 DATA CS_STAT_INFO N RMS: 3.313 ppm Count: 76 Average Difference: 0.126 +/- 3.332 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 82 Average Difference: 0.042 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 2.515 ppm Count: 77 Average Difference: 2.334 +/- 0.943 ppm DATA CS_STAT_INFO CA RMS: 2.695 ppm Count: 77 Average Difference: 2.461 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 2.692 ppm Count: 72 Average Difference: 2.068 +/- 1.734 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 76 Average Difference: 0.016 +/- 0.573 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (L): N 124.723 124.723 120.797 3.926 RESID 3 (L): HA 4.781 4.781 5.299 -0.518 RESID 3 (L): C 173.610 173.610 175.564 -1.954 RESID 3 (L): CA 50.999 50.999 52.934 -1.935 RESID 3 (L): CB 43.261 43.261 44.830 -1.569 RESID 3 (L): H 9.107 9.107 8.525 0.582 RESID 4 (T): N 121.335 121.335 119.086 2.249 RESID 4 (T): HA 4.598 4.598 4.683 -0.085 RESID 4 (T): C 169.982 169.982 173.584 -3.602 RESID 4 (T): CA 60.227 60.227 62.106 -1.879 RESID 4 (T): CB 67.644 67.644 69.789 -2.145 RESID 4 (T): H 8.563 8.563 8.557 0.006 RESID 5 (I): N 125.043 125.043 127.521 -2.478 RESID 5 (I): HA 5.004 5.004 5.302 -0.298 RESID 5 (I): C 172.638 172.638 175.505 -2.867 RESID 5 (I): CA 56.141 56.141 58.171 -2.030 RESID 5 (I): CB 37.027 37.027 40.218 -3.191 RESID 5 (I): H 8.881 8.881 8.040 0.841 RESID 6 (S): N 120.377 120.377 118.818 1.559 RESID 6 (S): HA 4.987 4.987 4.795 0.192 RESID 6 (S): C 170.957 170.957 173.235 -2.278 RESID 6 (S): CA 53.209 53.209 56.380 -3.171 RESID 6 (S): CB 61.763 61.763 65.369 -3.606 RESID 6 (S): H 8.701 8.701 9.029 -0.328 RESID 7 (N): N 125.050 125.050 124.356 0.694 RESID 7 (N): HA 4.933 4.933 4.786 0.147 RESID 7 (N): C 173.357 173.357 175.293 -1.936 RESID 7 (N): CA 49.948 49.948 52.184 -2.236 RESID 7 (N): CB 36.767 36.767 38.569 -1.802 RESID 7 (N): H 8.816 8.816 8.489 0.327 RESID 8 (E): N 124.749 124.749 125.056 -0.307 RESID 8 (E): HA 3.997 3.997 4.136 -0.139 RESID 8 (E): C 175.476 175.476 177.043 -1.567 RESID 8 (E): CA 55.884 55.884 57.513 -1.629 RESID 8 (E): CB 28.025 28.025 29.319 -1.294 RESID 8 (E): H 8.798 8.798 8.457 0.341 RESID 9 (L): N 118.513 118.513 117.361 1.152 RESID 9 (L): HA 4.192 4.192 4.347 -0.155 RESID 9 (L): C 177.076 177.076 178.451 -1.375 RESID 9 (L): CA 54.876 54.876 56.755 -1.879 RESID 9 (L): CB 38.324 38.324 42.639 -4.314 RESID 9 (L): H 8.427 8.427 7.521 0.906 RESID 10 (T): N 105.721 105.721 111.128 -5.407 RESID 10 (T): HA 4.290 4.290 4.277 0.013 RESID 10 (T): C 174.195 174.195 175.707 -1.512 RESID 10 (T): CA 58.581 58.581 62.764 -4.183 RESID 10 (T): CB 68.218 68.218 69.694 -1.476 RESID 10 (T): H 7.239 7.239 7.794 -0.555 RESID 11 (G): N 111.431 111.431 110.038 1.393 RESID 11 (G): C 171.627 171.627 174.165 -2.538 RESID 11 (G): CA 43.284 43.284 45.089 -1.805 RESID 11 (G): H 8.235 8.235 8.303 -0.068 RESID 12 (E): N 119.318 119.318 120.056 -0.738 RESID 12 (E): HA 4.084 4.084 4.269 -0.185 RESID 12 (E): C 172.352 172.352 175.180 -2.828 RESID 12 (E): CA 54.097 54.097 55.257 -1.160 RESID 12 (E): CB 29.675 29.675 30.710 -1.035 RESID 12 (E): H 7.531 7.531 7.656 -0.125 RESID 13 (I): N 121.703 121.703 120.189 1.514 RESID 13 (I): HA 4.742 4.742 4.203 0.539 RESID 13 (I): C 172.686 172.686 175.445 -2.759 RESID 13 (I): CA 57.203 57.203 58.697 -1.494 RESID 13 (I): CB 37.459 37.459 38.219 -0.761 RESID 13 (I): H 8.116 8.116 8.253 -0.137 RESID 14 (Y): N 127.025 127.025 126.192 0.833 RESID 14 (Y): HA 4.657 4.657 4.897 -0.240 RESID 14 (Y): C 172.038 172.038 175.891 -3.853 RESID 14 (Y): CA 54.023 54.023 56.072 -2.050 RESID 14 (Y): CB 39.535 39.535 40.326 -0.791 RESID 14 (Y): H 9.281 9.281 8.759 0.522 RESID 15 (G): N 109.813 109.813 107.948 1.865 RESID 15 (G): C 169.372 169.372 172.401 -3.029 RESID 15 (G): CA 40.829 40.829 42.553 -1.724 RESID 15 (G): H 8.337 8.337 8.677 -0.340 RESID 16 (P): HA 4.579 4.579 4.397 0.182 RESID 16 (P): C 174.200 174.200 175.832 -1.632 RESID 16 (P): CA 59.728 59.728 63.115 -3.387 RESID 16 (P): CB 31.924 31.924 31.348 0.576 RESID 17 (I): N 122.526 122.526 125.611 -3.085 RESID 17 (I): HA 4.262 4.262 4.242 0.020 RESID 17 (I): C 172.081 172.081 175.878 -3.797 RESID 17 (I): CA 57.194 57.194 60.555 -3.361 RESID 17 (I): CB 37.892 37.892 40.065 -2.173 RESID 17 (I): H 9.339 9.339 8.501 0.838 RESID 18 (E): N 125.668 125.668 128.480 -2.812 RESID 18 (E): HA 4.743 4.743 4.425 0.318 RESID 18 (E): C 173.962 173.962 175.322 -1.360 RESID 18 (E): CA 53.597 53.597 56.123 -2.526 RESID 18 (E): CB 27.628 27.628 29.858 -2.230 RESID 18 (E): H 8.373 8.373 8.668 -0.295 RESID 19 (V): N 119.344 119.344 122.607 -3.263 RESID 19 (V): HA 4.535 4.535 4.468 0.067 RESID 19 (V): C 172.450 172.450 175.186 -2.736 RESID 19 (V): CA 56.543 56.543 60.604 -4.061 RESID 19 (V): CB 32.357 32.357 33.748 -1.391 RESID 19 (V): H 8.767 8.767 7.857 0.910 RESID 20 (S): N 115.508 115.508 119.030 -3.522 RESID 20 (S): HA 4.507 4.507 4.660 -0.153 RESID 20 (S): C 173.487 173.487 175.743 -2.256 RESID 20 (S): CA 54.397 54.397 56.289 -1.892 RESID 20 (S): CB 62.022 62.022 64.632 -2.610 RESID 20 (S): H 7.825 7.825 8.625 -0.800 RESID 21 (E): N 122.824 122.824 127.277 -4.453 RESID 21 (E): HA 3.875 3.875 4.088 -0.213 RESID 21 (E): C 172.648 172.648 176.174 -3.526 RESID 21 (E): CA 55.918 55.918 58.806 -2.889 RESID 21 (E): CB 26.648 26.648 29.135 -2.487 RESID 21 (E): H 8.740 8.740 8.940 -0.200 RESID 22 (D): N 114.171 114.171 118.796 -4.625 RESID 22 (D): HA 4.529 4.529 4.656 -0.127 RESID 22 (D): C 173.668 173.668 176.143 -2.475 RESID 22 (D): CA 51.146 51.146 53.100 -1.954 RESID 22 (D): CB 38.584 38.584 41.315 -2.731 RESID 22 (D): H 7.780 7.780 7.528 0.252 RESID 23 (M): N 121.446 121.446 119.727 1.719 RESID 23 (M): HA 3.928 3.928 4.436 -0.508 RESID 23 (M): C 172.507 172.507 174.882 -2.375 RESID 23 (M): CA 54.455 54.455 55.078 -0.623 RESID 23 (M): CB 31.492 31.492 34.611 -3.119 RESID 23 (M): H 7.346 7.346 7.682 -0.336 RESID 24 (A): N 127.857 127.857 122.777 5.080 RESID 24 (A): HA 4.435 4.435 4.565 -0.130 RESID 24 (A): C 177.422 177.422 178.050 -0.628 RESID 24 (A): CA 49.073 49.073 50.866 -1.793 RESID 24 (A): CB 16.789 16.789 19.853 -3.064 RESID 24 (A): H 8.924 8.924 8.428 0.496 RESID 25 (L): N 124.900 124.900 121.286 3.614 RESID 25 (L): HA 3.780 3.780 3.999 -0.219 RESID 25 (L): C 176.449 176.449 178.077 -1.628 RESID 25 (L): CA 55.833 55.833 58.097 -2.264 RESID 25 (L): CB 37.978 37.978 40.139 -2.161 RESID 25 (L): H 8.489 8.489 8.971 -0.482 RESID 26 (T): N 108.420 108.420 113.382 -4.962 RESID 26 (T): HA 3.999 3.999 3.816 0.183 RESID 26 (T): C 174.844 174.844 176.098 -1.254 RESID 26 (T): CA 63.092 63.092 66.409 -3.317 RESID 26 (T): CB 65.553 65.553 68.184 -2.631 RESID 26 (T): H 8.240 8.240 7.920 0.320 RESID 27 (D): N 121.309 121.309 121.087 0.222 RESID 27 (D): HA 4.494 4.494 4.489 0.005 RESID 27 (D): C 176.277 176.277 178.286 -2.009 RESID 27 (D): CA 54.605 54.605 56.776 -2.171 RESID 27 (D): CB 37.978 37.978 40.478 -2.500 RESID 27 (D): H 6.846 6.846 8.249 -1.403 RESID 28 (L): N 123.504 123.504 120.721 2.783 RESID 28 (L): HA 3.995 3.995 4.107 -0.112 RESID 28 (L): C 175.671 175.671 178.601 -2.930 RESID 28 (L): CA 55.497 55.497 57.491 -1.994 RESID 28 (L): CB 38.128 38.128 41.397 -3.269 RESID 28 (L): H 7.662 7.662 7.972 -0.310 RESID 29 (I): N 118.569 118.569 119.738 -1.169 RESID 29 (I): HA 3.092 3.092 3.819 -0.727 RESID 29 (I): C 174.892 174.892 178.291 -3.399 RESID 29 (I): CA 62.863 62.863 63.553 -0.690 RESID 29 (I): CB 34.173 34.173 35.838 -1.665 RESID 29 (I): H 8.456 8.456 8.750 -0.294 RESID 30 (A): N 120.577 120.577 122.867 -2.290 RESID 30 (A): HA 4.170 4.170 4.056 0.114 RESID 30 (A): C 178.482 178.482 179.965 -1.483 RESID 30 (A): CA 53.015 53.015 55.486 -2.471 RESID 30 (A): CB 15.318 15.318 18.085 -2.767 RESID 30 (A): H 7.448 7.448 8.357 -0.909 RESID 31 (L): N 121.250 121.250 118.355 2.895 RESID 31 (L): HA 4.087 4.087 4.077 0.010 RESID 31 (L): C 176.253 176.253 179.060 -2.807 RESID 31 (L): CA 55.923 55.923 57.317 -1.394 RESID 31 (L): CB 39.449 39.449 41.659 -2.210 RESID 31 (L): H 7.370 7.370 7.499 -0.129 RESID 32 (L): N 117.774 117.774 121.091 -3.317 RESID 32 (L): HA 3.651 3.651 3.937 -0.286 RESID 32 (L): C 178.783 178.783 178.929 -0.146 RESID 32 (L): CA 54.969 54.969 58.326 -3.357 RESID 32 (L): CB 38.151 38.151 41.627 -3.476 RESID 32 (L): H 8.298 8.298 8.395 -0.097 RESID 33 (Q): N 120.632 120.632 118.003 2.629 RESID 33 (Q): HA 4.556 4.556 4.409 0.147 RESID 33 (Q): C 175.089 175.089 178.523 -3.434 RESID 33 (Q): CA 56.277 56.277 58.617 -2.341 RESID 33 (Q): CB 27.081 27.081 29.054 -1.973 RESID 33 (Q): H 8.824 8.824 8.684 0.140 RESID 34 (A): N 120.396 120.396 121.898 -1.502 RESID 34 (A): HA 4.093 4.093 4.060 0.033 RESID 34 (A): C 177.682 177.682 178.999 -1.317 RESID 34 (A): CA 52.550 52.550 54.829 -2.279 RESID 34 (A): CB 16.356 16.356 18.593 -2.237 RESID 34 (A): H 7.426 7.426 8.009 -0.583 RESID 35 (D): N 113.552 113.552 116.626 -3.074 RESID 35 (D): HA 4.714 4.714 4.618 0.096 RESID 35 (D): C 175.930 175.930 177.337 -1.407 RESID 35 (D): CA 53.393 53.393 55.415 -2.022 RESID 35 (D): CB 40.400 40.400 42.077 -1.677 RESID 35 (D): H 8.390 8.390 8.398 -0.008 RESID 36 (C): N 114.183 114.183 119.145 -4.962 RESID 36 (C): HA 4.059 4.059 3.952 0.107 RESID 36 (C): C 172.148 172.148 175.866 -3.718 RESID 36 (C): CA 54.455 54.455 58.737 -4.282 RESID 36 (C): CB 26.994 26.994 28.636 -1.642 RESID 36 (C): H 7.565 7.565 7.374 0.191 RESID 37 (G): N 106.664 106.664 107.884 -1.220 RESID 37 (G): C 172.211 172.211 174.621 -2.410 RESID 37 (G): CA 44.002 44.002 45.269 -1.267 RESID 37 (G): H 7.817 7.817 7.511 0.306 RESID 38 (F): N 119.727 119.727 121.293 -1.566 RESID 38 (F): HA 4.460 4.460 4.317 0.143 RESID 38 (F): C 171.682 171.682 174.907 -3.225 RESID 38 (F): CA 55.712 55.712 58.146 -2.434 RESID 38 (F): CB 38.411 38.411 39.693 -1.282 RESID 38 (F): H 7.271 7.271 8.015 -0.744 RESID 39 (D): N 132.964 132.964 128.578 4.386 RESID 39 (D): HA 4.539 4.539 4.593 -0.054 RESID 39 (D): C 173.724 173.724 176.193 -2.469 RESID 39 (D): CA 49.216 49.216 53.515 -4.299 RESID 39 (D): CB 39.629 39.629 41.959 -2.330 RESID 39 (D): H 10.554 10.554 8.917 1.637 RESID 40 (K): N 124.102 124.102 124.415 -0.313 RESID 40 (K): HA 3.860 3.860 3.860 0.000 RESID 40 (K): C 174.524 174.524 178.146 -3.622 RESID 40 (K): CA 55.884 55.884 58.859 -2.975 RESID 40 (K): CB 30.021 30.021 32.083 -2.062 RESID 40 (K): H 8.764 8.764 7.738 1.026 RESID 41 (T): N 109.254 109.254 108.049 1.205 RESID 41 (T): HA 4.130 4.130 4.256 -0.126 RESID 41 (T): C 173.072 173.072 174.470 -1.398 RESID 41 (T): CA 60.987 60.987 63.077 -2.090 RESID 41 (T): CB 66.962 66.962 68.819 -1.857 RESID 41 (T): H 8.403 8.403 7.647 0.756 RESID 42 (K): N 118.219 118.219 120.586 -2.367 RESID 42 (K): HA 4.233 4.233 4.454 -0.221 RESID 42 (K): C 173.383 173.383 173.576 -0.193 RESID 42 (K): CA 53.817 53.817 55.947 -2.130 RESID 42 (K): CB 33.389 33.389 32.334 1.055 RESID 42 (K): H 7.043 7.043 7.466 -0.423 RESID 43 (H): N 121.191 121.191 120.089 1.102 RESID 43 (H): HA 5.377 5.377 4.941 0.436 RESID 43 (H): C 171.059 171.059 172.959 -1.900 RESID 43 (H): CA 51.503 51.503 55.685 -4.182 RESID 43 (H): CB 34.428 34.428 33.709 0.719 RESID 43 (H): H 8.004 8.004 7.777 0.227 RESID 44 (D): N 118.132 118.132 120.034 -1.902 RESID 44 (D): HA 5.114 5.114 5.133 -0.019 RESID 44 (D): C 171.777 171.777 174.549 -2.772 RESID 44 (D): CA 51.116 51.116 53.482 -2.366 RESID 44 (D): CB 44.292 44.292 44.044 0.248 RESID 44 (D): H 9.023 9.023 9.118 -0.095 RESID 45 (L): N 121.871 121.871 125.874 -4.003 RESID 45 (L): HA 5.158 5.158 5.697 -0.539 RESID 45 (L): C 172.550 172.550 175.627 -3.077 RESID 45 (L): CA 50.728 50.728 53.542 -2.814 RESID 45 (L): CB 42.389 42.389 43.596 -1.207 RESID 45 (L): H 9.024 9.024 8.688 0.336 RESID 46 (Y): N 123.280 123.280 126.927 -3.647 RESID 46 (Y): HA 5.074 5.074 4.892 0.182 RESID 46 (Y): C 173.178 173.178 174.738 -1.560 RESID 46 (Y): CA 54.450 54.450 56.251 -1.800 RESID 46 (Y): CB 39.730 39.730 40.347 -0.617 RESID 46 (Y): H 9.620 9.620 9.347 0.273 RESID 47 (Y): N 119.601 119.601 124.840 -5.239 RESID 47 (Y): HA 4.911 4.911 4.914 -0.003 RESID 47 (Y): C 173.141 173.141 175.269 -2.128 RESID 47 (Y): CA 53.830 53.830 55.565 -1.735 RESID 47 (Y): CB 38.238 38.238 40.590 -2.352 RESID 47 (Y): H 8.710 8.710 9.264 -0.554 RESID 48 (N): N 127.212 127.212 126.132 1.080 RESID 48 (N): HA 3.865 3.865 4.100 -0.235 RESID 48 (N): C 171.951 171.951 175.464 -3.513 RESID 48 (N): CA 52.395 52.395 55.689 -3.294 RESID 48 (N): CB 34.000 34.000 37.115 -3.115 RESID 48 (N): H 9.140 9.140 9.044 0.096 RESID 49 (M): N 113.563 113.563 116.290 -2.727 RESID 49 (M): HA 4.222 4.222 4.680 -0.458 RESID 49 (M): C 172.859 172.859 174.766 -1.907 RESID 49 (M): CA 53.597 53.597 55.412 -1.815 RESID 49 (M): CB 28.292 28.292 35.074 -6.782 RESID 49 (M): H 8.422 8.422 8.098 0.324 RESID 50 (D): N 119.979 119.979 120.233 -0.254 RESID 50 (D): HA 4.866 4.866 4.650 0.216 RESID 50 (D): C 171.857 171.857 173.969 -2.112 RESID 50 (D): CA 50.991 50.991 52.713 -1.722 RESID 50 (D): CB 40.919 40.919 44.288 -3.369 RESID 50 (D): H 7.934 7.934 8.063 -0.129 RESID 51 (I): N 122.114 122.114 120.974 1.140 RESID 51 (I): HA 3.341 3.341 4.701 -1.360 RESID 51 (I): C 174.142 174.142 176.328 -2.186 RESID 51 (I): CA 59.141 59.141 61.253 -2.112 RESID 51 (I): CB 36.249 36.249 38.171 -1.922 RESID 51 (I): H 8.119 8.119 7.933 0.186 RESID 52 (L): N 128.708 128.708 123.344 5.364 RESID 52 (L): HA 4.292 4.292 4.277 0.015 RESID 52 (L): C 172.838 172.838 176.747 -3.909 RESID 52 (L): CA 51.271 51.271 54.354 -3.083 RESID 52 (L): CB 39.708 39.708 41.561 -1.853 RESID 52 (L): H 8.753 8.753 7.877 0.876 RESID 53 (D): N 123.380 123.380 117.903 5.477 RESID 53 (D): HA 4.566 4.566 4.818 -0.252 RESID 53 (D): C 174.438 174.438 175.845 -1.407 RESID 53 (D): CA 50.650 50.650 52.997 -2.347 RESID 53 (D): CB 39.888 39.888 44.113 -4.225 RESID 53 (D): H 8.604 8.604 7.799 0.805 RESID 54 (S): N 120.108 120.108 114.210 5.898 RESID 54 (S): HA 4.097 4.097 4.254 -0.157 RESID 54 (S): C 171.835 171.835 176.072 -4.237 RESID 54 (S): CA 57.862 57.862 60.841 -2.979 RESID 54 (S): CB 60.725 60.725 63.366 -2.641 RESID 54 (S): H 8.562 8.562 8.553 0.009 RESID 55 (N): N 118.035 118.035 119.433 -1.398 RESID 55 (N): HA 4.570 4.570 4.664 -0.094 RESID 55 (N): C 173.335 173.335 176.493 -3.158 RESID 55 (N): CA 51.620 51.620 55.393 -3.773 RESID 55 (N): CB 36.421 36.421 39.034 -2.613 RESID 55 (N): H 8.557 8.557 8.644 -0.087 RESID 56 (R): N 118.952 118.952 118.477 0.475 RESID 56 (R): HA 4.249 4.249 4.649 -0.400 RESID 56 (R): C 173.619 173.619 176.207 -2.588 RESID 56 (R): CA 54.295 54.295 55.798 -1.503 RESID 56 (R): CB 29.502 29.502 28.260 1.242 RESID 56 (R): H 7.473 7.473 8.170 -0.697 RESID 57 (T): N 115.484 115.484 118.292 -2.808 RESID 57 (T): HA 4.694 4.694 4.322 0.372 RESID 57 (T): C 171.238 171.238 173.945 -2.707 RESID 57 (T): CA 59.453 59.453 61.404 -1.951 RESID 57 (T): CB 67.038 67.038 68.252 -1.214 RESID 57 (T): H 7.980 7.980 7.755 0.225 RESID 58 (Q): N 122.413 122.413 121.616 0.797 RESID 58 (Q): HA 4.327 4.327 4.748 -0.421 RESID 58 (Q): C 173.576 173.576 176.102 -2.526 RESID 58 (Q): CA 54.335 54.335 56.459 -2.124 RESID 58 (Q): CB 28.205 28.205 28.986 -0.781 RESID 58 (Q): H 8.158 8.158 7.457 0.701 RESID 59 (S): N 115.282 115.282 118.578 -3.296 RESID 59 (S): HA 4.940 4.940 4.381 0.559 RESID 59 (S): C 172.561 172.561 176.012 -3.451 RESID 59 (S): CA 54.247 54.247 57.272 -3.025 RESID 59 (S): CB 63.579 63.579 64.100 -0.521 RESID 59 (S): H 8.397 8.397 8.394 0.003 RESID 60 (L): N 119.021 119.021 122.763 -3.742 RESID 60 (L): HA 3.730 3.730 3.857 -0.127 RESID 60 (L): C 177.271 177.271 178.900 -1.629 RESID 60 (L): CA 55.574 55.574 59.448 -3.874 RESID 60 (L): CB 37.284 37.284 41.111 -3.827 RESID 60 (L): H 8.295 8.295 8.909 -0.614 RESID 61 (K): N 120.430 120.430 117.053 3.377 RESID 61 (K): HA 3.911 3.911 4.109 -0.198 RESID 61 (K): C 176.558 176.558 177.682 -1.124 RESID 61 (K): CA 56.699 56.699 58.605 -1.905 RESID 61 (K): CB 30.281 30.281 31.242 -0.961 RESID 61 (K): H 8.390 8.390 8.513 -0.123 RESID 62 (E): N 116.899 116.899 119.014 -2.115 RESID 62 (E): HA 3.883 3.883 4.206 -0.323 RESID 62 (E): C 175.594 175.594 177.795 -2.201 RESID 62 (E): CA 55.768 55.768 58.017 -2.249 RESID 62 (E): CB 27.686 27.686 29.957 -2.271 RESID 62 (E): H 7.506 7.506 7.386 0.120 RESID 63 (L): N 116.728 116.728 118.736 -2.008 RESID 63 (L): HA 4.037 4.037 4.307 -0.270 RESID 63 (L): C 174.957 174.957 178.153 -3.196 RESID 63 (L): CA 53.275 53.275 56.654 -3.379 RESID 63 (L): CB 39.622 39.622 42.787 -3.165 RESID 63 (L): H 7.542 7.542 8.397 -0.855 RESID 64 (G): N 105.490 105.490 104.956 0.534 RESID 64 (G): C 172.263 172.263 173.826 -1.563 RESID 64 (G): CA 43.926 43.926 44.457 -0.531 RESID 64 (G): H 7.331 7.331 7.916 -0.585 RESID 65 (L): N 118.610 118.610 122.174 -3.564 RESID 65 (L): HA 4.033 4.033 4.511 -0.478 RESID 65 (L): C 175.966 175.966 175.340 0.626 RESID 65 (L): CA 53.182 53.182 55.117 -1.935 RESID 65 (L): CB 39.795 39.795 43.155 -3.360 RESID 65 (L): H 7.763 7.763 8.454 -0.691 RESID 66 (K): N 122.013 122.013 117.595 4.418 RESID 66 (K): HA 4.320 4.320 4.378 -0.058 RESID 66 (K): C 174.511 174.511 176.845 -2.334 RESID 66 (K): CA 52.860 52.860 55.645 -2.784 RESID 66 (K): CB 31.405 31.405 32.581 -1.176 RESID 66 (K): H 9.141 9.141 7.862 1.279 RESID 67 (T): N 113.247 113.247 115.285 -2.038 RESID 67 (T): HA 4.692 4.692 4.182 0.510 RESID 67 (T): C 171.600 171.600 175.016 -3.416 RESID 67 (T): CA 62.892 62.892 65.245 -2.353 RESID 67 (T): CB 66.569 66.569 68.684 -2.115 RESID 67 (T): H 8.122 8.122 8.734 -0.612 RESID 68 (D): N 118.696 118.696 119.002 -0.306 RESID 68 (D): HA 4.238 4.238 4.706 -0.468 RESID 68 (D): C 172.362 172.362 175.652 -3.290 RESID 68 (D): CA 54.062 54.062 53.920 0.141 RESID 68 (D): CB 30.484 30.484 41.437 -10.953 RESID 68 (D): H 7.467 7.467 8.014 -0.547 RESID 69 (D): N 122.570 122.570 117.781 4.789 RESID 69 (D): HA 4.983 4.983 5.131 -0.148 RESID 69 (D): C 172.151 172.151 174.419 -2.268 RESID 69 (D): CA 50.883 50.883 53.117 -2.235 RESID 69 (D): CB 43.254 43.254 44.358 -1.104 RESID 69 (D): H 8.152 8.152 8.266 -0.114 RESID 70 (L): N 122.414 122.414 115.613 6.801 RESID 70 (L): HA 5.298 5.298 5.235 0.063 RESID 70 (L): C 173.191 173.191 174.328 -1.137 RESID 70 (L): CA 51.813 51.813 54.344 -2.531 RESID 70 (L): CB 44.205 44.205 44.861 -0.656 RESID 70 (L): H 8.948 8.948 8.344 0.604 RESID 71 (L): N 123.165 123.165 119.951 3.214 RESID 71 (L): HA 5.074 5.074 5.456 -0.382 RESID 71 (L): C 172.492 172.492 175.836 -3.344 RESID 71 (L): CA 51.077 51.077 52.495 -1.418 RESID 71 (L): CB 43.050 43.050 45.263 -2.213 RESID 71 (L): H 8.612 8.612 8.600 0.012 RESID 72 (L): N 120.371 120.371 120.482 -0.111 RESID 72 (L): HA 5.354 5.354 5.285 0.069 RESID 72 (L): C 173.773 173.773 176.170 -2.397 RESID 72 (L): CA 50.883 50.883 53.975 -3.092 RESID 72 (L): CB 43.202 43.202 46.126 -2.924 RESID 72 (L): H 8.583 8.583 8.976 -0.393 RESID 73 (I): N 121.847 121.847 123.972 -2.125 RESID 73 (I): HA 4.741 4.741 4.313 0.428 RESID 73 (I): C 172.505 172.505 174.611 -2.106 RESID 73 (I): CA 58.908 58.908 59.652 -0.744 RESID 73 (I): CB 37.719 37.719 36.246 1.473 RESID 73 (I): H 8.878 8.878 9.066 -0.188 RESID 74 (R): N 123.187 123.187 128.479 -5.292 RESID 74 (R): HA 4.611 4.611 4.475 0.136 RESID 74 (R): C 173.314 173.314 175.415 -2.101 RESID 74 (R): CA 51.697 51.697 54.400 -2.703 RESID 74 (R): CB 32.357 32.357 34.032 -1.675 RESID 74 (R): H 8.668 8.668 9.170 -0.502 RESID 75 (G): N 106.772 106.772 107.622 -0.850 RESID 75 (G): C 172.219 172.219 173.059 -0.840 RESID 75 (G): CA 43.060 43.060 45.072 -2.012 RESID 75 (G): H 8.814 8.814 8.634 0.180 RESID 76 (K): N 122.700 122.700 118.567 4.133 RESID 76 (K): HA 4.118 4.118 4.069 0.050 RESID 76 (K): C 174.639 174.639 177.596 -2.957 RESID 76 (K): CA 54.760 54.760 56.901 -2.141 RESID 76 (K): CB 30.973 30.973 31.204 -0.231 RESID 76 (K): H 7.829 7.829 8.443 -0.614 RESID 77 (I): N 122.609 122.609 120.702 1.907 RESID 77 (I): HA 4.068 4.068 3.952 0.116 RESID 77 (I): C 174.066 174.066 177.068 -3.002 RESID 77 (I): CA 58.676 58.676 63.454 -4.778 RESID 77 (I): CB 36.162 36.162 38.229 -2.067 RESID 77 (I): H 8.308 8.308 8.337 -0.029 RESID 78 (S): N 119.421 119.421 110.886 8.535 RESID 78 (S): HA 4.321 4.321 4.536 -0.215 RESID 78 (S): C 171.879 171.879 173.346 -1.467 RESID 78 (S): CA 55.419 55.419 57.136 -1.716 RESID 78 (S): CB 61.322 61.322 64.351 -3.029 RESID 78 (S): H 8.311 8.311 7.891 0.420 RESID 79 (N): N 121.025 121.025 119.219 1.806 RESID 79 (N): HA 4.654 4.654 4.581 0.073 RESID 79 (N): C 172.903 172.903 174.787 -1.884 RESID 79 (N): CA 50.767 50.767 53.931 -3.164 RESID 79 (N): CB 36.421 36.421 38.167 -1.746 RESID 79 (N): H 8.368 8.368 8.518 -0.150 N HA C CA CB H RESID 4 (T): 2.249 -0.085 -3.602 -1.879 -2.145 0.006 RESID 5 (I): -2.478 -0.298 -2.867 -2.030 -3.191 0.841 RESID 6 (S): 1.559 0.192 -2.278 -3.171 -3.606 -0.328 RESID 7 (N): 0.694 0.147 -1.936 -2.236 -1.802 0.327 RESID 8 (E): -0.307 -0.139 -1.567 -1.629 -1.294 0.341 RESID 9 (L): 1.152 -0.155 -1.375 -1.879 -4.314 0.906 RESID 10 (T): -5.407 0.013 -1.512 -4.183 -1.476 -0.555 RESID 11 (G): 1.393 ----- -2.538 -1.805 ----- -0.068 RESID 12 (E): -0.738 -0.185 -2.828 -1.160 -1.035 -0.125 RESID 13 (I): 1.514 0.539 -2.759 -1.494 -0.761 -0.137 RESID 14 (Y): 0.833 -0.240 -3.853 -2.050 -0.791 0.522 RESID 15 (G): 1.865 ----- -3.029 -1.724 ----- -0.340 RESID 16 (P): ----- 0.182 -1.632 -3.387 0.576 ----- RESID 17 (I): -3.085 0.020 -3.797 -3.361 -2.173 0.838 RESID 18 (E): -2.812 0.318 -1.360 -2.526 -2.230 -0.295 RESID 19 (V): -3.263 0.067 -2.736 -4.061 -1.391 0.910 RESID 20 (S): -3.522 -0.153 -2.256 -1.892 -2.610 -0.800 RESID 21 (E): -4.453 -0.213 -3.526 -2.889 -2.487 -0.200 RESID 22 (D): -4.625 -0.127 -2.475 -1.954 -2.731 0.252 RESID 23 (M): 1.719 -0.508 -2.375 -0.623 -3.119 -0.336 RESID 24 (A): 5.080 -0.130 -0.628 -1.793 -3.064 0.496 RESID 25 (L): 3.614 -0.219 -1.628 -2.264 -2.161 -0.482 RESID 26 (T): -4.962 0.183 -1.254 -3.317 -2.631 0.320 RESID 27 (D): 0.222 0.005 -2.009 -2.171 -2.500 -1.403 RESID 28 (L): 2.783 -0.112 -2.930 -1.994 -3.269 -0.310 RESID 29 (I): -1.169 -0.727 -3.399 -0.690 -1.665 -0.294 RESID 30 (A): -2.290 0.114 -1.483 -2.471 -2.767 -0.909 RESID 31 (L): 2.895 0.010 -2.807 -1.394 -2.210 -0.129 RESID 32 (L): -3.317 -0.286 -0.146 -3.357 -3.476 -0.097 RESID 33 (Q): 2.629 0.147 -3.434 -2.341 -1.973 0.140 RESID 34 (A): -1.502 0.033 -1.317 -2.279 -2.237 -0.583 RESID 35 (D): -3.074 0.096 -1.407 -2.022 -1.677 -0.008 RESID 36 (C): -4.962 0.107 -3.718 -4.282 -1.642 0.191 RESID 37 (G): -1.220 ----- -2.410 -1.267 ----- 0.306 RESID 38 (F): -1.566 0.143 -3.225 -2.434 -1.282 -0.744 RESID 39 (D): 4.386 -0.054 -2.469 -4.299 -2.330 1.637 RESID 40 (K): -0.313 0.000 -3.622 -2.975 -2.062 1.026 RESID 41 (T): 1.205 -0.126 -1.398 -2.090 -1.857 0.756 RESID 42 (K): -2.367 -0.221 -0.193 -2.130 1.055 -0.423 RESID 43 (H): 1.102 0.436 -1.900 -4.182 0.719 0.227 RESID 44 (D): -1.902 -0.019 -2.772 -2.366 0.248 -0.095 RESID 45 (L): -4.003 -0.539 -3.077 -2.814 -1.207 0.336 RESID 46 (Y): -3.647 0.182 -1.560 -1.800 -0.617 0.273 RESID 47 (Y): -5.239 -0.003 -2.128 -1.735 -2.352 -0.554 RESID 48 (N): 1.080 -0.235 -3.513 -3.294 -3.115 0.096 RESID 49 (M): -2.727 -0.458 -1.907 -1.815 -6.782 0.324 RESID 50 (D): -0.254 0.216 -2.112 -1.722 -3.369 -0.129 RESID 51 (I): 1.140 -1.360 -2.186 -2.112 -1.922 0.186 RESID 52 (L): 5.364 0.015 -3.909 -3.083 -1.853 0.876 RESID 53 (D): 5.477 -0.252 -1.407 -2.347 -4.225 0.805 RESID 54 (S): 5.898 -0.157 -4.237 -2.979 -2.641 0.009 RESID 55 (N): -1.398 -0.094 -3.158 -3.773 -2.613 -0.087 RESID 56 (R): 0.475 -0.400 -2.588 -1.503 1.242 -0.697 RESID 57 (T): -2.808 0.372 -2.707 -1.951 -1.214 0.225 RESID 58 (Q): 0.797 -0.421 -2.526 -2.124 -0.781 0.701 RESID 59 (S): -3.296 0.559 -3.451 -3.025 -0.521 0.003 RESID 60 (L): -3.742 -0.127 -1.629 -3.874 -3.827 -0.614 RESID 61 (K): 3.377 -0.198 -1.124 -1.905 -0.961 -0.123 RESID 62 (E): -2.115 -0.323 -2.201 -2.249 -2.271 0.120 RESID 63 (L): -2.008 -0.270 -3.196 -3.379 -3.165 -0.855 RESID 64 (G): 0.534 ----- -1.563 -0.531 ----- -0.585 RESID 65 (L): -3.564 -0.478 0.626 -1.935 -3.360 -0.691 RESID 66 (K): 4.418 -0.058 -2.334 -2.784 -1.176 1.279 RESID 67 (T): -2.038 0.510 -3.416 -2.353 -2.115 -0.612 RESID 68 (D): -0.306 -0.468 -3.290 0.141 -10.953 -0.547 RESID 69 (D): 4.789 -0.148 -2.268 -2.235 -1.104 -0.114 RESID 70 (L): 6.801 0.063 -1.137 -2.531 -0.656 0.604 RESID 71 (L): 3.214 -0.382 -3.344 -1.418 -2.213 0.012 RESID 72 (L): -0.111 0.069 -2.397 -3.092 -2.924 -0.393 RESID 73 (I): -2.125 0.428 -2.106 -0.744 1.473 -0.188 RESID 74 (R): -5.292 0.136 -2.101 -2.703 -1.675 -0.502 RESID 75 (G): -0.850 ----- -0.840 -2.012 ----- 0.180 RESID 76 (K): 4.133 0.050 -2.957 -2.141 -0.231 -0.614 RESID 77 (I): 1.907 0.116 -3.002 -4.778 -2.067 -0.029 RESID 78 (S): 8.535 -0.215 -1.467 -1.716 -3.029 0.420 RESID 79 (N): 1.806 0.073 -1.884 -3.164 -1.746 -0.150 DATA CS_STAT_INFO N RMS: 3.227 ppm Count: 76 Average Difference: 0.056 +/- 3.248 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 82 Average Difference: 0.074 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 2.509 ppm Count: 77 Average Difference: 2.318 +/- 0.965 ppm DATA CS_STAT_INFO CA RMS: 2.535 ppm Count: 77 Average Difference: 2.357 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 2.683 ppm Count: 72 Average Difference: 2.068 +/- 1.721 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 76 Average Difference: -0.012 +/- 0.558 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (L): N 124.723 124.723 119.741 4.982 RESID 3 (L): HA 4.781 4.781 5.234 -0.453 RESID 3 (L): C 173.610 173.610 175.935 -2.325 RESID 3 (L): CA 50.999 50.999 52.801 -1.802 RESID 3 (L): CB 43.261 43.261 44.336 -1.075 RESID 3 (L): H 9.107 9.107 8.506 0.601 RESID 4 (T): N 121.335 121.335 117.922 3.413 RESID 4 (T): HA 4.598 4.598 4.685 -0.087 RESID 4 (T): C 169.982 169.982 173.884 -3.902 RESID 4 (T): CA 60.227 60.227 62.209 -1.982 RESID 4 (T): CB 67.644 67.644 69.404 -1.760 RESID 4 (T): H 8.563 8.563 8.635 -0.072 RESID 5 (I): N 125.043 125.043 129.078 -4.035 RESID 5 (I): HA 5.004 5.004 4.904 0.100 RESID 5 (I): C 172.638 172.638 175.257 -2.619 RESID 5 (I): CA 56.141 56.141 60.317 -4.176 RESID 5 (I): CB 37.027 37.027 40.243 -3.216 RESID 5 (I): H 8.881 8.881 8.101 0.780 RESID 6 (S): N 120.377 120.377 120.810 -0.433 RESID 6 (S): HA 4.987 4.987 5.029 -0.042 RESID 6 (S): C 170.957 170.957 172.814 -1.857 RESID 6 (S): CA 53.209 53.209 56.925 -3.716 RESID 6 (S): CB 61.763 61.763 65.483 -3.720 RESID 6 (S): H 8.701 8.701 8.987 -0.286 RESID 7 (N): N 125.050 125.050 125.290 -0.240 RESID 7 (N): HA 4.933 4.933 4.867 0.066 RESID 7 (N): C 173.357 173.357 175.378 -2.021 RESID 7 (N): CA 49.948 49.948 52.211 -2.263 RESID 7 (N): CB 36.767 36.767 38.669 -1.901 RESID 7 (N): H 8.816 8.816 8.539 0.277 RESID 8 (E): N 124.749 124.749 125.947 -1.198 RESID 8 (E): HA 3.997 3.997 4.058 -0.061 RESID 8 (E): C 175.476 175.476 177.288 -1.812 RESID 8 (E): CA 55.884 55.884 58.195 -2.311 RESID 8 (E): CB 28.025 28.025 29.387 -1.362 RESID 8 (E): H 8.798 8.798 8.519 0.279 RESID 9 (L): N 118.513 118.513 117.717 0.796 RESID 9 (L): HA 4.192 4.192 4.276 -0.084 RESID 9 (L): C 177.076 177.076 178.429 -1.353 RESID 9 (L): CA 54.876 54.876 56.789 -1.913 RESID 9 (L): CB 38.324 38.324 42.620 -4.296 RESID 9 (L): H 8.427 8.427 7.857 0.570 RESID 10 (T): N 105.721 105.721 109.516 -3.795 RESID 10 (T): HA 4.290 4.290 4.308 -0.018 RESID 10 (T): C 174.195 174.195 176.083 -1.888 RESID 10 (T): CA 58.581 58.581 62.480 -3.899 RESID 10 (T): CB 68.218 68.218 70.367 -2.149 RESID 10 (T): H 7.239 7.239 7.766 -0.527 RESID 11 (G): N 111.431 111.431 111.329 0.102 RESID 11 (G): C 171.627 171.627 174.041 -2.414 RESID 11 (G): CA 43.284 43.284 44.936 -1.652 RESID 11 (G): H 8.235 8.235 8.396 -0.161 RESID 12 (E): N 119.318 119.318 119.956 -0.638 RESID 12 (E): HA 4.084 4.084 4.270 -0.186 RESID 12 (E): C 172.352 172.352 175.135 -2.783 RESID 12 (E): CA 54.097 54.097 55.242 -1.145 RESID 12 (E): CB 29.675 29.675 30.756 -1.081 RESID 12 (E): H 7.531 7.531 7.672 -0.141 RESID 13 (I): N 121.703 121.703 120.682 1.021 RESID 13 (I): HA 4.742 4.742 4.344 0.398 RESID 13 (I): C 172.686 172.686 175.672 -2.986 RESID 13 (I): CA 57.203 57.203 58.513 -1.310 RESID 13 (I): CB 37.459 37.459 38.005 -0.546 RESID 13 (I): H 8.116 8.116 8.296 -0.180 RESID 14 (Y): N 127.025 127.025 126.537 0.488 RESID 14 (Y): HA 4.657 4.657 4.813 -0.156 RESID 14 (Y): C 172.038 172.038 176.032 -3.994 RESID 14 (Y): CA 54.023 54.023 56.327 -2.304 RESID 14 (Y): CB 39.535 39.535 39.955 -0.420 RESID 14 (Y): H 9.281 9.281 8.759 0.522 RESID 15 (G): N 109.813 109.813 107.976 1.837 RESID 15 (G): C 169.372 169.372 172.471 -3.099 RESID 15 (G): CA 40.829 40.829 42.701 -1.872 RESID 15 (G): H 8.337 8.337 8.589 -0.252 RESID 16 (P): HA 4.579 4.579 4.451 0.128 RESID 16 (P): C 174.200 174.200 175.802 -1.602 RESID 16 (P): CA 59.728 59.728 63.176 -3.448 RESID 16 (P): CB 31.924 31.924 31.959 -0.035 RESID 17 (I): N 122.526 122.526 125.377 -2.851 RESID 17 (I): HA 4.262 4.262 4.311 -0.049 RESID 17 (I): C 172.081 172.081 175.539 -3.458 RESID 17 (I): CA 57.194 57.194 60.145 -2.951 RESID 17 (I): CB 37.892 37.892 40.914 -3.022 RESID 17 (I): H 9.339 9.339 8.077 1.262 RESID 18 (E): N 125.668 125.668 128.006 -2.338 RESID 18 (E): HA 4.743 4.743 4.343 0.400 RESID 18 (E): C 173.962 173.962 175.516 -1.554 RESID 18 (E): CA 53.597 53.597 56.568 -2.971 RESID 18 (E): CB 27.628 27.628 29.778 -2.150 RESID 18 (E): H 8.373 8.373 8.721 -0.348 RESID 19 (V): N 119.344 119.344 122.271 -2.927 RESID 19 (V): HA 4.535 4.535 4.500 0.035 RESID 19 (V): C 172.450 172.450 175.056 -2.606 RESID 19 (V): CA 56.543 56.543 61.154 -4.611 RESID 19 (V): CB 32.357 32.357 33.661 -1.304 RESID 19 (V): H 8.767 8.767 7.847 0.920 RESID 20 (S): N 115.508 115.508 120.070 -4.562 RESID 20 (S): HA 4.507 4.507 4.744 -0.237 RESID 20 (S): C 173.487 173.487 175.482 -1.995 RESID 20 (S): CA 54.397 54.397 55.599 -1.202 RESID 20 (S): CB 62.022 62.022 65.245 -3.223 RESID 20 (S): H 7.825 7.825 8.367 -0.541 RESID 21 (E): N 122.824 122.824 122.414 0.410 RESID 21 (E): HA 3.875 3.875 4.077 -0.202 RESID 21 (E): C 172.648 172.648 177.114 -4.466 RESID 21 (E): CA 55.918 55.918 58.840 -2.922 RESID 21 (E): CB 26.648 26.648 29.608 -2.960 RESID 21 (E): H 8.740 8.740 8.868 -0.128 RESID 22 (D): N 114.171 114.171 117.707 -3.536 RESID 22 (D): HA 4.529 4.529 4.478 0.051 RESID 22 (D): C 173.668 173.668 176.150 -2.482 RESID 22 (D): CA 51.146 51.146 54.949 -3.803 RESID 22 (D): CB 38.584 38.584 41.077 -2.493 RESID 22 (D): H 7.780 7.780 7.871 -0.091 RESID 23 (M): N 121.446 121.446 120.505 0.941 RESID 23 (M): HA 3.928 3.928 4.514 -0.586 RESID 23 (M): C 172.507 172.507 173.783 -1.276 RESID 23 (M): CA 54.455 54.455 55.630 -1.175 RESID 23 (M): CB 31.492 31.492 34.054 -2.562 RESID 23 (M): H 7.346 7.346 7.327 0.019 RESID 24 (A): N 127.857 127.857 125.595 2.262 RESID 24 (A): HA 4.435 4.435 4.652 -0.217 RESID 24 (A): C 177.422 177.422 178.416 -0.994 RESID 24 (A): CA 49.073 49.073 50.543 -1.470 RESID 24 (A): CB 16.789 16.789 20.807 -4.018 RESID 24 (A): H 8.924 8.924 8.276 0.648 RESID 25 (L): N 124.900 124.900 118.780 6.120 RESID 25 (L): HA 3.780 3.780 4.067 -0.287 RESID 25 (L): C 176.449 176.449 177.495 -1.046 RESID 25 (L): CA 55.833 55.833 57.538 -1.705 RESID 25 (L): CB 37.978 37.978 40.769 -2.791 RESID 25 (L): H 8.489 8.489 8.749 -0.260 RESID 26 (T): N 108.420 108.420 113.763 -5.343 RESID 26 (T): HA 3.999 3.999 3.995 0.004 RESID 26 (T): C 174.844 174.844 176.917 -2.073 RESID 26 (T): CA 63.092 63.092 66.696 -3.604 RESID 26 (T): CB 65.553 65.553 67.449 -1.896 RESID 26 (T): H 8.240 8.240 8.174 0.066 RESID 27 (D): N 121.309 121.309 122.421 -1.112 RESID 27 (D): HA 4.494 4.494 4.443 0.051 RESID 27 (D): C 176.277 176.277 178.267 -1.990 RESID 27 (D): CA 54.605 54.605 56.860 -2.255 RESID 27 (D): CB 37.978 37.978 40.791 -2.813 RESID 27 (D): H 6.846 6.846 7.881 -1.035 RESID 28 (L): N 123.504 123.504 121.250 2.254 RESID 28 (L): HA 3.995 3.995 4.132 -0.137 RESID 28 (L): C 175.671 175.671 178.325 -2.654 RESID 28 (L): CA 55.497 55.497 57.205 -1.708 RESID 28 (L): CB 38.128 38.128 41.418 -3.290 RESID 28 (L): H 7.662 7.662 7.401 0.261 RESID 29 (I): N 118.569 118.569 119.488 -0.919 RESID 29 (I): HA 3.092 3.092 3.781 -0.689 RESID 29 (I): C 174.892 174.892 178.292 -3.400 RESID 29 (I): CA 62.863 62.863 63.217 -0.354 RESID 29 (I): CB 34.173 34.173 35.825 -1.651 RESID 29 (I): H 8.456 8.456 8.501 -0.045 RESID 30 (A): N 120.577 120.577 123.029 -2.452 RESID 30 (A): HA 4.170 4.170 4.045 0.125 RESID 30 (A): C 178.482 178.482 179.890 -1.408 RESID 30 (A): CA 53.015 53.015 55.525 -2.510 RESID 30 (A): CB 15.318 15.318 18.108 -2.790 RESID 30 (A): H 7.448 7.448 8.469 -1.021 RESID 31 (L): N 121.250 121.250 118.419 2.831 RESID 31 (L): HA 4.087 4.087 4.036 0.051 RESID 31 (L): C 176.253 176.253 179.144 -2.891 RESID 31 (L): CA 55.923 55.923 57.348 -1.425 RESID 31 (L): CB 39.449 39.449 41.549 -2.100 RESID 31 (L): H 7.370 7.370 7.599 -0.229 RESID 32 (L): N 117.774 117.774 121.217 -3.443 RESID 32 (L): HA 3.651 3.651 3.936 -0.285 RESID 32 (L): C 178.783 178.783 178.819 -0.036 RESID 32 (L): CA 54.969 54.969 58.385 -3.416 RESID 32 (L): CB 38.151 38.151 41.482 -3.331 RESID 32 (L): H 8.298 8.298 8.425 -0.127 RESID 33 (Q): N 120.632 120.632 118.016 2.616 RESID 33 (Q): HA 4.556 4.556 4.380 0.176 RESID 33 (Q): C 175.089 175.089 178.616 -3.527 RESID 33 (Q): CA 56.277 56.277 58.657 -2.380 RESID 33 (Q): CB 27.081 27.081 29.002 -1.921 RESID 33 (Q): H 8.824 8.824 8.559 0.265 RESID 34 (A): N 120.396 120.396 121.686 -1.290 RESID 34 (A): HA 4.093 4.093 4.059 0.034 RESID 34 (A): C 177.682 177.682 178.870 -1.188 RESID 34 (A): CA 52.550 52.550 54.757 -2.207 RESID 34 (A): CB 16.356 16.356 18.596 -2.240 RESID 34 (A): H 7.426 7.426 8.070 -0.644 RESID 35 (D): N 113.552 113.552 116.365 -2.813 RESID 35 (D): HA 4.714 4.714 4.625 0.089 RESID 35 (D): C 175.930 175.930 177.371 -1.441 RESID 35 (D): CA 53.393 53.393 55.417 -2.024 RESID 35 (D): CB 40.400 40.400 42.349 -1.949 RESID 35 (D): H 8.390 8.390 8.380 0.010 RESID 36 (C): N 114.183 114.183 119.569 -5.386 RESID 36 (C): HA 4.059 4.059 3.763 0.296 RESID 36 (C): C 172.148 172.148 175.713 -3.565 RESID 36 (C): CA 54.455 54.455 58.982 -4.527 RESID 36 (C): CB 26.994 26.994 28.762 -1.768 RESID 36 (C): H 7.565 7.565 7.469 0.096 RESID 37 (G): N 106.664 106.664 107.278 -0.614 RESID 37 (G): C 172.211 172.211 175.130 -2.919 RESID 37 (G): CA 44.002 44.002 45.098 -1.096 RESID 37 (G): H 7.817 7.817 7.446 0.371 RESID 38 (F): N 119.727 119.727 122.371 -2.644 RESID 38 (F): HA 4.460 4.460 4.361 0.099 RESID 38 (F): C 171.682 171.682 174.755 -3.073 RESID 38 (F): CA 55.712 55.712 58.094 -2.382 RESID 38 (F): CB 38.411 38.411 39.905 -1.494 RESID 38 (F): H 7.271 7.271 8.003 -0.732 RESID 39 (D): N 132.964 132.964 127.773 5.191 RESID 39 (D): HA 4.539 4.539 4.644 -0.105 RESID 39 (D): C 173.724 173.724 175.862 -2.138 RESID 39 (D): CA 49.216 49.216 53.172 -3.956 RESID 39 (D): CB 39.629 39.629 41.718 -2.089 RESID 39 (D): H 10.554 10.554 8.843 1.711 RESID 40 (K): N 124.102 124.102 123.668 0.434 RESID 40 (K): HA 3.860 3.860 3.857 0.003 RESID 40 (K): C 174.524 174.524 178.209 -3.685 RESID 40 (K): CA 55.884 55.884 58.920 -3.036 RESID 40 (K): CB 30.021 30.021 31.950 -1.929 RESID 40 (K): H 8.764 8.764 8.307 0.457 RESID 41 (T): N 109.254 109.254 109.886 -0.632 RESID 41 (T): HA 4.130 4.130 4.143 -0.013 RESID 41 (T): C 173.072 173.072 174.533 -1.461 RESID 41 (T): CA 60.987 60.987 64.049 -3.062 RESID 41 (T): CB 66.962 66.962 69.321 -2.359 RESID 41 (T): H 8.403 8.403 7.647 0.756 RESID 42 (K): N 118.219 118.219 120.647 -2.428 RESID 42 (K): HA 4.233 4.233 4.449 -0.216 RESID 42 (K): C 173.383 173.383 173.618 -0.235 RESID 42 (K): CA 53.817 53.817 56.031 -2.214 RESID 42 (K): CB 33.389 33.389 32.557 0.832 RESID 42 (K): H 7.043 7.043 7.433 -0.390 RESID 43 (H): N 121.191 121.191 119.447 1.744 RESID 43 (H): HA 5.377 5.377 4.983 0.394 RESID 43 (H): C 171.059 171.059 173.211 -2.152 RESID 43 (H): CA 51.503 51.503 55.781 -4.278 RESID 43 (H): CB 34.428 34.428 33.814 0.614 RESID 43 (H): H 8.004 8.004 7.808 0.196 RESID 44 (D): N 118.132 118.132 120.739 -2.607 RESID 44 (D): HA 5.114 5.114 5.125 -0.011 RESID 44 (D): C 171.777 171.777 174.694 -2.917 RESID 44 (D): CA 51.116 51.116 53.658 -2.542 RESID 44 (D): CB 44.292 44.292 44.054 0.238 RESID 44 (D): H 9.023 9.023 9.085 -0.062 RESID 45 (L): N 121.871 121.871 126.158 -4.287 RESID 45 (L): HA 5.158 5.158 5.794 -0.636 RESID 45 (L): C 172.550 172.550 175.906 -3.356 RESID 45 (L): CA 50.728 50.728 53.482 -2.754 RESID 45 (L): CB 42.389 42.389 43.475 -1.086 RESID 45 (L): H 9.024 9.024 8.645 0.379 RESID 46 (Y): N 123.280 123.280 127.670 -4.390 RESID 46 (Y): HA 5.074 5.074 4.998 0.076 RESID 46 (Y): C 173.178 173.178 174.591 -1.413 RESID 46 (Y): CA 54.450 54.450 56.286 -1.836 RESID 46 (Y): CB 39.730 39.730 39.610 0.120 RESID 46 (Y): H 9.620 9.620 9.179 0.441 RESID 47 (Y): N 119.601 119.601 126.165 -6.564 RESID 47 (Y): HA 4.911 4.911 4.766 0.145 RESID 47 (Y): C 173.141 173.141 175.611 -2.470 RESID 47 (Y): CA 53.830 53.830 56.199 -2.369 RESID 47 (Y): CB 38.238 38.238 40.193 -1.955 RESID 47 (Y): H 8.710 8.710 8.892 -0.182 RESID 48 (N): N 127.212 127.212 125.814 1.398 RESID 48 (N): HA 3.865 3.865 4.064 -0.199 RESID 48 (N): C 171.951 171.951 175.485 -3.534 RESID 48 (N): CA 52.395 52.395 55.581 -3.186 RESID 48 (N): CB 34.000 34.000 37.035 -3.035 RESID 48 (N): H 9.140 9.140 8.864 0.276 RESID 49 (M): N 113.563 113.563 116.210 -2.647 RESID 49 (M): HA 4.222 4.222 4.652 -0.430 RESID 49 (M): C 172.859 172.859 174.797 -1.938 RESID 49 (M): CA 53.597 53.597 55.486 -1.889 RESID 49 (M): CB 28.292 28.292 35.130 -6.838 RESID 49 (M): H 8.422 8.422 8.039 0.383 RESID 50 (D): N 119.979 119.979 119.197 0.782 RESID 50 (D): HA 4.866 4.866 4.647 0.219 RESID 50 (D): C 171.857 171.857 174.675 -2.818 RESID 50 (D): CA 50.991 50.991 52.832 -1.841 RESID 50 (D): CB 40.919 40.919 44.087 -3.168 RESID 50 (D): H 7.934 7.934 8.199 -0.265 RESID 51 (I): N 122.114 122.114 123.032 -0.918 RESID 51 (I): HA 3.341 3.341 4.328 -0.987 RESID 51 (I): C 174.142 174.142 175.657 -1.515 RESID 51 (I): CA 59.141 59.141 61.557 -2.416 RESID 51 (I): CB 36.249 36.249 37.819 -1.570 RESID 51 (I): H 8.119 8.119 7.571 0.548 RESID 52 (L): N 128.708 128.708 126.416 2.292 RESID 52 (L): HA 4.292 4.292 4.225 0.067 RESID 52 (L): C 172.838 172.838 176.264 -3.426 RESID 52 (L): CA 51.271 51.271 54.388 -3.116 RESID 52 (L): CB 39.708 39.708 41.629 -1.921 RESID 52 (L): H 8.753 8.753 7.961 0.792 RESID 53 (D): N 123.380 123.380 117.707 5.673 RESID 53 (D): HA 4.566 4.566 4.818 -0.252 RESID 53 (D): C 174.438 174.438 176.748 -2.310 RESID 53 (D): CA 50.650 50.650 53.233 -2.583 RESID 53 (D): CB 39.888 39.888 43.881 -3.993 RESID 53 (D): H 8.604 8.604 7.715 0.889 RESID 54 (S): N 120.108 120.108 116.152 3.956 RESID 54 (S): HA 4.097 4.097 4.354 -0.257 RESID 54 (S): C 171.835 171.835 175.849 -4.014 RESID 54 (S): CA 57.862 57.862 60.837 -2.975 RESID 54 (S): CB 60.725 60.725 63.241 -2.516 RESID 54 (S): H 8.562 8.562 8.628 -0.066 RESID 55 (N): N 118.035 118.035 120.576 -2.541 RESID 55 (N): HA 4.570 4.570 4.705 -0.135 RESID 55 (N): C 173.335 173.335 176.512 -3.177 RESID 55 (N): CA 51.620 51.620 54.795 -3.175 RESID 55 (N): CB 36.421 36.421 39.146 -2.725 RESID 55 (N): H 8.557 8.557 8.815 -0.258 RESID 56 (R): N 118.952 118.952 119.773 -0.821 RESID 56 (R): HA 4.249 4.249 4.706 -0.457 RESID 56 (R): C 173.619 173.619 175.937 -2.318 RESID 56 (R): CA 54.295 54.295 55.708 -1.413 RESID 56 (R): CB 29.502 29.502 29.970 -0.468 RESID 56 (R): H 7.473 7.473 7.910 -0.437 RESID 57 (T): N 115.484 115.484 117.398 -1.914 RESID 57 (T): HA 4.694 4.694 4.354 0.340 RESID 57 (T): C 171.238 171.238 173.760 -2.522 RESID 57 (T): CA 59.453 59.453 62.751 -3.298 RESID 57 (T): CB 67.038 67.038 67.778 -0.740 RESID 57 (T): H 7.980 7.980 7.977 0.003 RESID 58 (Q): N 122.413 122.413 123.295 -0.882 RESID 58 (Q): HA 4.327 4.327 4.627 -0.300 RESID 58 (Q): C 173.576 173.576 175.395 -1.819 RESID 58 (Q): CA 54.335 54.335 55.005 -0.670 RESID 58 (Q): CB 28.205 28.205 30.302 -2.097 RESID 58 (Q): H 8.158 8.158 7.668 0.490 RESID 59 (S): N 115.282 115.282 119.594 -4.312 RESID 59 (S): HA 4.940 4.940 4.408 0.532 RESID 59 (S): C 172.561 172.561 175.814 -3.253 RESID 59 (S): CA 54.247 54.247 57.904 -3.656 RESID 59 (S): CB 63.579 63.579 63.917 -0.338 RESID 59 (S): H 8.397 8.397 9.108 -0.711 RESID 60 (L): N 119.021 119.021 122.244 -3.223 RESID 60 (L): HA 3.730 3.730 3.949 -0.219 RESID 60 (L): C 177.271 177.271 178.594 -1.323 RESID 60 (L): CA 55.574 55.574 59.246 -3.672 RESID 60 (L): CB 37.284 37.284 40.838 -3.554 RESID 60 (L): H 8.295 8.295 8.927 -0.632 RESID 61 (K): N 120.430 120.430 118.245 2.185 RESID 61 (K): HA 3.911 3.911 4.064 -0.153 RESID 61 (K): C 176.558 176.558 178.087 -1.529 RESID 61 (K): CA 56.699 56.699 58.405 -1.706 RESID 61 (K): CB 30.281 30.281 31.637 -1.356 RESID 61 (K): H 8.390 8.390 8.689 -0.299 RESID 62 (E): N 116.899 116.899 119.082 -2.183 RESID 62 (E): HA 3.883 3.883 4.225 -0.342 RESID 62 (E): C 175.594 175.594 178.030 -2.436 RESID 62 (E): CA 55.768 55.768 58.102 -2.334 RESID 62 (E): CB 27.686 27.686 29.490 -1.804 RESID 62 (E): H 7.506 7.506 7.631 -0.125 RESID 63 (L): N 116.728 116.728 117.860 -1.132 RESID 63 (L): HA 4.037 4.037 4.129 -0.092 RESID 63 (L): C 174.957 174.957 177.926 -2.969 RESID 63 (L): CA 53.275 53.275 56.550 -3.275 RESID 63 (L): CB 39.622 39.622 42.499 -2.877 RESID 63 (L): H 7.542 7.542 8.292 -0.750 RESID 64 (G): N 105.490 105.490 105.378 0.112 RESID 64 (G): C 172.263 172.263 174.393 -2.130 RESID 64 (G): CA 43.926 43.926 44.449 -0.523 RESID 64 (G): H 7.331 7.331 7.565 -0.234 RESID 65 (L): N 118.610 118.610 120.808 -2.198 RESID 65 (L): HA 4.033 4.033 4.549 -0.516 RESID 65 (L): C 175.966 175.966 176.020 -0.054 RESID 65 (L): CA 53.182 53.182 55.299 -2.117 RESID 65 (L): CB 39.795 39.795 43.413 -3.618 RESID 65 (L): H 7.763 7.763 7.623 0.140 RESID 66 (K): N 122.013 122.013 117.777 4.236 RESID 66 (K): HA 4.320 4.320 4.508 -0.188 RESID 66 (K): C 174.511 174.511 176.217 -1.706 RESID 66 (K): CA 52.860 52.860 55.821 -2.961 RESID 66 (K): CB 31.405 31.405 32.403 -0.998 RESID 66 (K): H 9.141 9.141 9.228 -0.087 RESID 67 (T): N 113.247 113.247 114.486 -1.239 RESID 67 (T): HA 4.692 4.692 4.107 0.585 RESID 67 (T): C 171.600 171.600 174.226 -2.626 RESID 67 (T): CA 62.892 62.892 65.803 -2.912 RESID 67 (T): CB 66.569 66.569 68.625 -2.056 RESID 67 (T): H 8.122 8.122 8.660 -0.538 RESID 68 (D): N 118.696 118.696 118.636 0.060 RESID 68 (D): HA 4.238 4.238 4.978 -0.740 RESID 68 (D): C 172.362 172.362 174.941 -2.579 RESID 68 (D): CA 54.062 54.062 53.431 0.631 RESID 68 (D): CB 30.484 30.484 41.343 -10.859 RESID 68 (D): H 7.467 7.467 8.127 -0.660 RESID 69 (D): N 122.570 122.570 119.515 3.055 RESID 69 (D): HA 4.983 4.983 4.713 0.270 RESID 69 (D): C 172.151 172.151 174.881 -2.730 RESID 69 (D): CA 50.883 50.883 53.116 -2.233 RESID 69 (D): CB 43.254 43.254 42.955 0.300 RESID 69 (D): H 8.152 8.152 7.911 0.241 RESID 70 (L): N 122.414 122.414 114.086 8.328 RESID 70 (L): HA 5.298 5.298 5.049 0.249 RESID 70 (L): C 173.191 173.191 174.634 -1.443 RESID 70 (L): CA 51.813 51.813 54.212 -2.399 RESID 70 (L): CB 44.205 44.205 45.054 -0.849 RESID 70 (L): H 8.948 8.948 8.343 0.605 RESID 71 (L): N 123.165 123.165 114.796 8.369 RESID 71 (L): HA 5.074 5.074 5.500 -0.426 RESID 71 (L): C 172.492 172.492 174.737 -2.245 RESID 71 (L): CA 51.077 51.077 53.712 -2.635 RESID 71 (L): CB 43.050 43.050 45.441 -2.391 RESID 71 (L): H 8.612 8.612 8.209 0.403 RESID 72 (L): N 120.371 120.371 119.136 1.235 RESID 72 (L): HA 5.354 5.354 5.354 0.000 RESID 72 (L): C 173.773 173.773 176.258 -2.485 RESID 72 (L): CA 50.883 50.883 53.620 -2.737 RESID 72 (L): CB 43.202 43.202 46.258 -3.055 RESID 72 (L): H 8.583 8.583 8.672 -0.089 RESID 73 (I): N 121.847 121.847 123.919 -2.072 RESID 73 (I): HA 4.741 4.741 4.342 0.399 RESID 73 (I): C 172.505 172.505 175.038 -2.533 RESID 73 (I): CA 58.908 58.908 59.607 -0.699 RESID 73 (I): CB 37.719 37.719 35.896 1.823 RESID 73 (I): H 8.878 8.878 9.139 -0.261 RESID 74 (R): N 123.187 123.187 126.907 -3.720 RESID 74 (R): HA 4.611 4.611 4.464 0.147 RESID 74 (R): C 173.314 173.314 176.664 -3.350 RESID 74 (R): CA 51.697 51.697 54.016 -2.319 RESID 74 (R): CB 32.357 32.357 33.663 -1.306 RESID 74 (R): H 8.668 8.668 9.152 -0.484 RESID 75 (G): N 106.772 106.772 107.278 -0.506 RESID 75 (G): C 172.219 172.219 173.492 -1.273 RESID 75 (G): CA 43.060 43.060 45.265 -2.205 RESID 75 (G): H 8.814 8.814 8.497 0.317 RESID 76 (K): N 122.700 122.700 119.487 3.213 RESID 76 (K): HA 4.118 4.118 3.975 0.143 RESID 76 (K): C 174.639 174.639 178.122 -3.483 RESID 76 (K): CA 54.760 54.760 57.320 -2.560 RESID 76 (K): CB 30.973 30.973 30.810 0.163 RESID 76 (K): H 7.829 7.829 8.385 -0.556 RESID 77 (I): N 122.609 122.609 121.527 1.082 RESID 77 (I): HA 4.068 4.068 3.684 0.384 RESID 77 (I): C 174.066 174.066 177.978 -3.912 RESID 77 (I): CA 58.676 58.676 64.639 -5.963 RESID 77 (I): CB 36.162 36.162 37.531 -1.369 RESID 77 (I): H 8.308 8.308 8.485 -0.177 RESID 78 (S): N 119.421 119.421 114.451 4.970 RESID 78 (S): HA 4.321 4.321 4.182 0.139 RESID 78 (S): C 171.879 171.879 174.813 -2.934 RESID 78 (S): CA 55.419 55.419 60.949 -5.530 RESID 78 (S): CB 61.322 61.322 63.140 -1.818 RESID 78 (S): H 8.311 8.311 8.266 0.045 RESID 79 (N): N 121.025 121.025 117.743 3.282 RESID 79 (N): HA 4.654 4.654 4.835 -0.181 RESID 79 (N): C 172.903 172.903 173.226 -0.323 RESID 79 (N): CA 50.767 50.767 53.746 -2.979 RESID 79 (N): CB 36.421 36.421 40.010 -3.589 RESID 79 (N): H 8.368 8.368 8.165 0.203 N HA C CA CB H RESID 4 (T): 3.413 -0.087 -3.902 -1.982 -1.760 -0.072 RESID 5 (I): -4.035 0.100 -2.619 -4.176 -3.216 0.780 RESID 6 (S): -0.433 -0.042 -1.857 -3.716 -3.720 -0.286 RESID 7 (N): -0.240 0.066 -2.021 -2.263 -1.901 0.277 RESID 8 (E): -1.198 -0.061 -1.812 -2.311 -1.362 0.279 RESID 9 (L): 0.796 -0.084 -1.353 -1.913 -4.296 0.570 RESID 10 (T): -3.795 -0.018 -1.888 -3.899 -2.149 -0.527 RESID 11 (G): 0.102 ----- -2.414 -1.652 ----- -0.161 RESID 12 (E): -0.638 -0.186 -2.783 -1.145 -1.081 -0.141 RESID 13 (I): 1.021 0.398 -2.986 -1.310 -0.546 -0.180 RESID 14 (Y): 0.488 -0.156 -3.994 -2.304 -0.420 0.522 RESID 15 (G): 1.837 ----- -3.099 -1.872 ----- -0.252 RESID 16 (P): ----- 0.128 -1.602 -3.448 -0.035 ----- RESID 17 (I): -2.851 -0.049 -3.458 -2.951 -3.022 1.262 RESID 18 (E): -2.338 0.400 -1.554 -2.971 -2.150 -0.348 RESID 19 (V): -2.927 0.035 -2.606 -4.611 -1.304 0.920 RESID 20 (S): -4.562 -0.237 -1.995 -1.202 -3.223 -0.541 RESID 21 (E): 0.410 -0.202 -4.466 -2.922 -2.960 -0.128 RESID 22 (D): -3.536 0.051 -2.482 -3.803 -2.493 -0.091 RESID 23 (M): 0.941 -0.586 -1.276 -1.175 -2.562 0.019 RESID 24 (A): 2.262 -0.217 -0.994 -1.470 -4.018 0.648 RESID 25 (L): 6.120 -0.287 -1.046 -1.705 -2.791 -0.260 RESID 26 (T): -5.343 0.004 -2.073 -3.604 -1.896 0.066 RESID 27 (D): -1.112 0.051 -1.990 -2.255 -2.813 -1.035 RESID 28 (L): 2.254 -0.137 -2.654 -1.708 -3.290 0.261 RESID 29 (I): -0.919 -0.689 -3.400 -0.354 -1.651 -0.045 RESID 30 (A): -2.452 0.125 -1.408 -2.510 -2.790 -1.021 RESID 31 (L): 2.831 0.051 -2.891 -1.425 -2.100 -0.229 RESID 32 (L): -3.443 -0.285 -0.036 -3.416 -3.331 -0.127 RESID 33 (Q): 2.616 0.176 -3.527 -2.380 -1.921 0.265 RESID 34 (A): -1.290 0.034 -1.188 -2.207 -2.240 -0.644 RESID 35 (D): -2.813 0.089 -1.441 -2.024 -1.949 0.010 RESID 36 (C): -5.386 0.296 -3.565 -4.527 -1.768 0.096 RESID 37 (G): -0.614 ----- -2.919 -1.096 ----- 0.371 RESID 38 (F): -2.644 0.099 -3.073 -2.382 -1.494 -0.732 RESID 39 (D): 5.191 -0.105 -2.138 -3.956 -2.089 1.711 RESID 40 (K): 0.434 0.003 -3.685 -3.036 -1.929 0.457 RESID 41 (T): -0.632 -0.013 -1.461 -3.062 -2.359 0.756 RESID 42 (K): -2.428 -0.216 -0.235 -2.214 0.832 -0.390 RESID 43 (H): 1.744 0.394 -2.152 -4.278 0.614 0.196 RESID 44 (D): -2.607 -0.011 -2.917 -2.542 0.238 -0.062 RESID 45 (L): -4.287 -0.636 -3.356 -2.754 -1.086 0.379 RESID 46 (Y): -4.390 0.076 -1.413 -1.836 0.120 0.441 RESID 47 (Y): -6.564 0.145 -2.470 -2.369 -1.955 -0.182 RESID 48 (N): 1.398 -0.199 -3.534 -3.186 -3.035 0.276 RESID 49 (M): -2.647 -0.430 -1.938 -1.889 -6.838 0.383 RESID 50 (D): 0.782 0.219 -2.818 -1.841 -3.168 -0.265 RESID 51 (I): -0.918 -0.987 -1.515 -2.416 -1.570 0.548 RESID 52 (L): 2.292 0.067 -3.426 -3.116 -1.921 0.792 RESID 53 (D): 5.673 -0.252 -2.310 -2.583 -3.993 0.889 RESID 54 (S): 3.956 -0.257 -4.014 -2.975 -2.516 -0.066 RESID 55 (N): -2.541 -0.135 -3.177 -3.175 -2.725 -0.258 RESID 56 (R): -0.821 -0.457 -2.318 -1.413 -0.468 -0.437 RESID 57 (T): -1.914 0.340 -2.522 -3.298 -0.740 0.003 RESID 58 (Q): -0.882 -0.300 -1.819 -0.670 -2.097 0.490 RESID 59 (S): -4.312 0.532 -3.253 -3.656 -0.338 -0.711 RESID 60 (L): -3.223 -0.219 -1.323 -3.672 -3.554 -0.632 RESID 61 (K): 2.185 -0.153 -1.529 -1.706 -1.356 -0.299 RESID 62 (E): -2.183 -0.342 -2.436 -2.334 -1.804 -0.125 RESID 63 (L): -1.132 -0.092 -2.969 -3.275 -2.877 -0.750 RESID 64 (G): 0.112 ----- -2.130 -0.523 ----- -0.234 RESID 65 (L): -2.198 -0.516 -0.054 -2.117 -3.618 0.140 RESID 66 (K): 4.236 -0.188 -1.706 -2.961 -0.998 -0.087 RESID 67 (T): -1.239 0.585 -2.626 -2.912 -2.056 -0.538 RESID 68 (D): 0.060 -0.740 -2.579 0.631 -10.859 -0.660 RESID 69 (D): 3.055 0.270 -2.730 -2.233 0.300 0.241 RESID 70 (L): 8.328 0.249 -1.443 -2.399 -0.849 0.605 RESID 71 (L): 8.369 -0.426 -2.245 -2.635 -2.391 0.403 RESID 72 (L): 1.235 0.000 -2.485 -2.737 -3.055 -0.089 RESID 73 (I): -2.072 0.399 -2.533 -0.699 1.823 -0.261 RESID 74 (R): -3.720 0.147 -3.350 -2.319 -1.306 -0.484 RESID 75 (G): -0.506 ----- -1.273 -2.205 ----- 0.317 RESID 76 (K): 3.213 0.143 -3.483 -2.560 0.163 -0.556 RESID 77 (I): 1.082 0.384 -3.912 -5.963 -1.369 -0.177 RESID 78 (S): 4.970 0.139 -2.934 -5.530 -1.818 0.045 RESID 79 (N): 3.282 -0.181 -0.323 -2.979 -3.589 0.203 DATA CS_STAT_INFO N RMS: 3.176 ppm Count: 76 Average Difference: 0.159 +/- 3.194 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 82 Average Difference: 0.063 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 2.541 ppm Count: 77 Average Difference: 2.354 +/- 0.965 ppm DATA CS_STAT_INFO CA RMS: 2.756 ppm Count: 77 Average Difference: 2.518 +/- 1.128 ppm DATA CS_STAT_INFO CB RMS: 2.699 ppm Count: 72 Average Difference: 2.077 +/- 1.735 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 76 Average Difference: -0.028 +/- 0.510 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (L): N 124.723 124.723 123.101 1.622 RESID 3 (L): HA 4.781 4.781 5.187 -0.406 RESID 3 (L): C 173.610 173.610 175.590 -1.980 RESID 3 (L): CA 50.999 50.999 52.938 -1.939 RESID 3 (L): CB 43.261 43.261 45.058 -1.797 RESID 3 (L): H 9.107 9.107 8.684 0.423 RESID 4 (T): N 121.335 121.335 121.414 -0.079 RESID 4 (T): HA 4.598 4.598 4.675 -0.076 RESID 4 (T): C 169.982 169.982 173.637 -3.655 RESID 4 (T): CA 60.227 60.227 62.198 -1.971 RESID 4 (T): CB 67.644 67.644 69.479 -1.835 RESID 4 (T): H 8.563 8.563 8.823 -0.260 RESID 5 (I): N 125.043 125.043 129.345 -4.302 RESID 5 (I): HA 5.004 5.004 5.147 -0.143 RESID 5 (I): C 172.638 172.638 175.066 -2.428 RESID 5 (I): CA 56.141 56.141 59.805 -3.664 RESID 5 (I): CB 37.027 37.027 40.645 -3.618 RESID 5 (I): H 8.881 8.881 8.209 0.672 RESID 6 (S): N 120.377 120.377 120.922 -0.545 RESID 6 (S): HA 4.987 4.987 4.865 0.122 RESID 6 (S): C 170.957 170.957 173.173 -2.216 RESID 6 (S): CA 53.209 53.209 56.085 -2.876 RESID 6 (S): CB 61.763 61.763 65.010 -3.247 RESID 6 (S): H 8.701 8.701 9.068 -0.367 RESID 7 (N): N 125.050 125.050 123.933 1.117 RESID 7 (N): HA 4.933 4.933 4.811 0.122 RESID 7 (N): C 173.357 173.357 175.370 -2.013 RESID 7 (N): CA 49.948 49.948 51.980 -2.032 RESID 7 (N): CB 36.767 36.767 38.797 -2.030 RESID 7 (N): H 8.816 8.816 8.673 0.143 RESID 8 (E): N 124.749 124.749 126.393 -1.644 RESID 8 (E): HA 3.997 3.997 4.130 -0.133 RESID 8 (E): C 175.476 175.476 177.087 -1.611 RESID 8 (E): CA 55.884 55.884 58.102 -2.218 RESID 8 (E): CB 28.025 28.025 29.424 -1.399 RESID 8 (E): H 8.798 8.798 8.561 0.237 RESID 9 (L): N 118.513 118.513 119.189 -0.676 RESID 9 (L): HA 4.192 4.192 4.271 -0.079 RESID 9 (L): C 177.076 177.076 178.387 -1.311 RESID 9 (L): CA 54.876 54.876 56.904 -2.028 RESID 9 (L): CB 38.324 38.324 42.885 -4.561 RESID 9 (L): H 8.427 8.427 7.748 0.679 RESID 10 (T): N 105.721 105.721 111.892 -6.171 RESID 10 (T): HA 4.290 4.290 4.288 0.002 RESID 10 (T): C 174.195 174.195 175.896 -1.701 RESID 10 (T): CA 58.581 58.581 62.912 -4.331 RESID 10 (T): CB 68.218 68.218 69.840 -1.622 RESID 10 (T): H 7.239 7.239 7.727 -0.488 RESID 11 (G): N 111.431 111.431 110.644 0.787 RESID 11 (G): C 171.627 171.627 174.048 -2.421 RESID 11 (G): CA 43.284 43.284 45.138 -1.854 RESID 11 (G): H 8.235 8.235 8.266 -0.031 RESID 12 (E): N 119.318 119.318 119.892 -0.574 RESID 12 (E): HA 4.084 4.084 4.321 -0.237 RESID 12 (E): C 172.352 172.352 175.099 -2.747 RESID 12 (E): CA 54.097 54.097 55.136 -1.039 RESID 12 (E): CB 29.675 29.675 30.859 -1.184 RESID 12 (E): H 7.531 7.531 7.673 -0.142 RESID 13 (I): N 121.703 121.703 120.313 1.390 RESID 13 (I): HA 4.742 4.742 4.214 0.528 RESID 13 (I): C 172.686 172.686 175.441 -2.755 RESID 13 (I): CA 57.203 57.203 58.538 -1.335 RESID 13 (I): CB 37.459 37.459 38.549 -1.090 RESID 13 (I): H 8.116 8.116 8.263 -0.147 RESID 14 (Y): N 127.025 127.025 127.062 -0.037 RESID 14 (Y): HA 4.657 4.657 4.840 -0.183 RESID 14 (Y): C 172.038 172.038 176.183 -4.145 RESID 14 (Y): CA 54.023 54.023 56.077 -2.054 RESID 14 (Y): CB 39.535 39.535 40.322 -0.787 RESID 14 (Y): H 9.281 9.281 8.780 0.501 RESID 15 (G): N 109.813 109.813 109.508 0.305 RESID 15 (G): C 169.372 169.372 172.671 -3.299 RESID 15 (G): CA 40.829 40.829 42.763 -1.934 RESID 15 (G): H 8.337 8.337 8.539 -0.202 RESID 16 (P): HA 4.579 4.579 4.240 0.339 RESID 16 (P): C 174.200 174.200 175.904 -1.704 RESID 16 (P): CA 59.728 59.728 64.204 -4.476 RESID 16 (P): CB 31.924 31.924 30.954 0.970 RESID 17 (I): N 122.526 122.526 125.581 -3.055 RESID 17 (I): HA 4.262 4.262 4.241 0.021 RESID 17 (I): C 172.081 172.081 175.812 -3.731 RESID 17 (I): CA 57.194 57.194 60.353 -3.159 RESID 17 (I): CB 37.892 37.892 40.262 -2.370 RESID 17 (I): H 9.339 9.339 8.468 0.871 RESID 18 (E): N 125.668 125.668 129.101 -3.433 RESID 18 (E): HA 4.743 4.743 4.438 0.305 RESID 18 (E): C 173.962 173.962 175.313 -1.351 RESID 18 (E): CA 53.597 53.597 56.212 -2.615 RESID 18 (E): CB 27.628 27.628 29.674 -2.046 RESID 18 (E): H 8.373 8.373 8.772 -0.399 RESID 19 (V): N 119.344 119.344 122.206 -2.862 RESID 19 (V): HA 4.535 4.535 4.439 0.096 RESID 19 (V): C 172.450 172.450 174.850 -2.400 RESID 19 (V): CA 56.543 56.543 60.501 -3.958 RESID 19 (V): CB 32.357 32.357 32.709 -0.352 RESID 19 (V): H 8.767 8.767 7.885 0.882 RESID 20 (S): N 115.508 115.508 120.225 -4.717 RESID 20 (S): HA 4.507 4.507 4.738 -0.231 RESID 20 (S): C 173.487 173.487 175.618 -2.131 RESID 20 (S): CA 54.397 54.397 56.121 -1.724 RESID 20 (S): CB 62.022 62.022 64.529 -2.507 RESID 20 (S): H 7.825 7.825 8.491 -0.666 RESID 21 (E): N 122.824 122.824 126.257 -3.433 RESID 21 (E): HA 3.875 3.875 4.135 -0.260 RESID 21 (E): C 172.648 172.648 177.272 -4.624 RESID 21 (E): CA 55.918 55.918 58.632 -2.714 RESID 21 (E): CB 26.648 26.648 29.539 -2.891 RESID 21 (E): H 8.740 8.740 9.105 -0.365 RESID 22 (D): N 114.171 114.171 119.203 -5.032 RESID 22 (D): HA 4.529 4.529 4.643 -0.114 RESID 22 (D): C 173.668 173.668 176.163 -2.495 RESID 22 (D): CA 51.146 51.146 53.798 -2.652 RESID 22 (D): CB 38.584 38.584 41.351 -2.767 RESID 22 (D): H 7.780 7.780 7.670 0.110 RESID 23 (M): N 121.446 121.446 118.879 2.567 RESID 23 (M): HA 3.928 3.928 4.388 -0.460 RESID 23 (M): C 172.507 172.507 174.575 -2.068 RESID 23 (M): CA 54.455 54.455 55.206 -0.751 RESID 23 (M): CB 31.492 31.492 34.209 -2.716 RESID 23 (M): H 7.346 7.346 7.466 -0.120 RESID 24 (A): N 127.857 127.857 122.466 5.391 RESID 24 (A): HA 4.435 4.435 4.605 -0.170 RESID 24 (A): C 177.422 177.422 177.826 -0.404 RESID 24 (A): CA 49.073 49.073 50.414 -1.341 RESID 24 (A): CB 16.789 16.789 20.278 -3.489 RESID 24 (A): H 8.924 8.924 8.322 0.602 RESID 25 (L): N 124.900 124.900 120.773 4.127 RESID 25 (L): HA 3.780 3.780 4.013 -0.233 RESID 25 (L): C 176.449 176.449 178.025 -1.576 RESID 25 (L): CA 55.833 55.833 58.189 -2.356 RESID 25 (L): CB 37.978 37.978 40.304 -2.326 RESID 25 (L): H 8.489 8.489 8.897 -0.408 RESID 26 (T): N 108.420 108.420 113.005 -4.585 RESID 26 (T): HA 3.999 3.999 3.823 0.176 RESID 26 (T): C 174.844 174.844 175.997 -1.153 RESID 26 (T): CA 63.092 63.092 66.385 -3.293 RESID 26 (T): CB 65.553 65.553 68.200 -2.647 RESID 26 (T): H 8.240 8.240 7.877 0.363 RESID 27 (D): N 121.309 121.309 121.018 0.291 RESID 27 (D): HA 4.494 4.494 4.428 0.066 RESID 27 (D): C 176.277 176.277 178.142 -1.865 RESID 27 (D): CA 54.605 54.605 57.228 -2.623 RESID 27 (D): CB 37.978 37.978 40.417 -2.439 RESID 27 (D): H 6.846 6.846 8.291 -1.445 RESID 28 (L): N 123.504 123.504 121.268 2.236 RESID 28 (L): HA 3.995 3.995 4.136 -0.141 RESID 28 (L): C 175.671 175.671 179.065 -3.394 RESID 28 (L): CA 55.497 55.497 57.856 -2.359 RESID 28 (L): CB 38.128 38.128 41.501 -3.373 RESID 28 (L): H 7.662 7.662 7.705 -0.043 RESID 29 (I): N 118.569 118.569 119.616 -1.047 RESID 29 (I): HA 3.092 3.092 3.756 -0.664 RESID 29 (I): C 174.892 174.892 178.271 -3.379 RESID 29 (I): CA 62.863 62.863 63.468 -0.605 RESID 29 (I): CB 34.173 34.173 35.846 -1.673 RESID 29 (I): H 8.456 8.456 8.562 -0.106 RESID 30 (A): N 120.577 120.577 123.956 -3.379 RESID 30 (A): HA 4.170 4.170 4.356 -0.186 RESID 30 (A): C 178.482 178.482 180.173 -1.691 RESID 30 (A): CA 53.015 53.015 55.166 -2.151 RESID 30 (A): CB 15.318 15.318 18.506 -3.188 RESID 30 (A): H 7.448 7.448 8.436 -0.988 RESID 31 (L): N 121.250 121.250 118.783 2.467 RESID 31 (L): HA 4.087 4.087 3.992 0.095 RESID 31 (L): C 176.253 176.253 179.239 -2.986 RESID 31 (L): CA 55.923 55.923 57.337 -1.414 RESID 31 (L): CB 39.449 39.449 41.570 -2.121 RESID 31 (L): H 7.370 7.370 7.769 -0.399 RESID 32 (L): N 117.774 117.774 121.215 -3.441 RESID 32 (L): HA 3.651 3.651 3.934 -0.283 RESID 32 (L): C 178.783 178.783 178.741 0.042 RESID 32 (L): CA 54.969 54.969 58.270 -3.301 RESID 32 (L): CB 38.151 38.151 41.482 -3.331 RESID 32 (L): H 8.298 8.298 8.351 -0.053 RESID 33 (Q): N 120.632 120.632 118.344 2.288 RESID 33 (Q): HA 4.556 4.556 4.365 0.191 RESID 33 (Q): C 175.089 175.089 178.579 -3.490 RESID 33 (Q): CA 56.277 56.277 58.885 -2.608 RESID 33 (Q): CB 27.081 27.081 28.909 -1.828 RESID 33 (Q): H 8.824 8.824 8.561 0.263 RESID 34 (A): N 120.396 120.396 121.230 -0.834 RESID 34 (A): HA 4.093 4.093 4.080 0.013 RESID 34 (A): C 177.682 177.682 178.702 -1.020 RESID 34 (A): CA 52.550 52.550 54.844 -2.294 RESID 34 (A): CB 16.356 16.356 18.376 -2.020 RESID 34 (A): H 7.426 7.426 8.154 -0.728 RESID 35 (D): N 113.552 113.552 117.907 -4.355 RESID 35 (D): HA 4.714 4.714 4.536 0.178 RESID 35 (D): C 175.930 175.930 176.707 -0.777 RESID 35 (D): CA 53.393 53.393 55.199 -1.806 RESID 35 (D): CB 40.400 40.400 42.600 -2.200 RESID 35 (D): H 8.390 8.390 8.517 -0.127 RESID 36 (C): N 114.183 114.183 117.375 -3.192 RESID 36 (C): HA 4.059 4.059 3.904 0.155 RESID 36 (C): C 172.148 172.148 175.069 -2.921 RESID 36 (C): CA 54.455 54.455 59.341 -4.886 RESID 36 (C): CB 26.994 26.994 29.625 -2.631 RESID 36 (C): H 7.565 7.565 7.726 -0.161 RESID 37 (G): N 106.664 106.664 106.178 0.486 RESID 37 (G): C 172.211 172.211 174.979 -2.768 RESID 37 (G): CA 44.002 44.002 44.787 -0.785 RESID 37 (G): H 7.817 7.817 7.572 0.245 RESID 38 (F): N 119.727 119.727 122.739 -3.012 RESID 38 (F): HA 4.460 4.460 4.348 0.112 RESID 38 (F): C 171.682 171.682 174.733 -3.051 RESID 38 (F): CA 55.712 55.712 58.162 -2.450 RESID 38 (F): CB 38.411 38.411 39.803 -1.392 RESID 38 (F): H 7.271 7.271 8.028 -0.757 RESID 39 (D): N 132.964 132.964 128.231 4.733 RESID 39 (D): HA 4.539 4.539 4.475 0.064 RESID 39 (D): C 173.724 173.724 175.702 -1.978 RESID 39 (D): CA 49.216 49.216 53.071 -3.855 RESID 39 (D): CB 39.629 39.629 41.740 -2.111 RESID 39 (D): H 10.554 10.554 8.925 1.629 RESID 40 (K): N 124.102 124.102 123.527 0.575 RESID 40 (K): HA 3.860 3.860 3.876 -0.016 RESID 40 (K): C 174.524 174.524 178.116 -3.592 RESID 40 (K): CA 55.884 55.884 58.644 -2.760 RESID 40 (K): CB 30.021 30.021 32.063 -2.042 RESID 40 (K): H 8.764 8.764 8.088 0.676 RESID 41 (T): N 109.254 109.254 110.028 -0.774 RESID 41 (T): HA 4.130 4.130 4.137 -0.007 RESID 41 (T): C 173.072 173.072 174.346 -1.274 RESID 41 (T): CA 60.987 60.987 63.886 -2.899 RESID 41 (T): CB 66.962 66.962 69.297 -2.335 RESID 41 (T): H 8.403 8.403 7.901 0.502 RESID 42 (K): N 118.219 118.219 119.938 -1.719 RESID 42 (K): HA 4.233 4.233 4.442 -0.209 RESID 42 (K): C 173.383 173.383 173.991 -0.608 RESID 42 (K): CA 53.817 53.817 56.072 -2.255 RESID 42 (K): CB 33.389 33.389 32.204 1.185 RESID 42 (K): H 7.043 7.043 7.319 -0.277 RESID 43 (H): N 121.191 121.191 119.845 1.346 RESID 43 (H): HA 5.377 5.377 4.827 0.550 RESID 43 (H): C 171.059 171.059 173.098 -2.039 RESID 43 (H): CA 51.503 51.503 55.974 -4.471 RESID 43 (H): CB 34.428 34.428 33.922 0.506 RESID 43 (H): H 8.004 8.004 7.823 0.181 RESID 44 (D): N 118.132 118.132 120.053 -1.921 RESID 44 (D): HA 5.114 5.114 5.176 -0.062 RESID 44 (D): C 171.777 171.777 174.906 -3.129 RESID 44 (D): CA 51.116 51.116 53.962 -2.846 RESID 44 (D): CB 44.292 44.292 44.045 0.247 RESID 44 (D): H 9.023 9.023 8.367 0.656 RESID 45 (L): N 121.871 121.871 124.549 -2.678 RESID 45 (L): HA 5.158 5.158 5.764 -0.606 RESID 45 (L): C 172.550 172.550 175.595 -3.045 RESID 45 (L): CA 50.728 50.728 53.490 -2.763 RESID 45 (L): CB 42.389 42.389 43.817 -1.428 RESID 45 (L): H 9.024 9.024 8.555 0.469 RESID 46 (Y): N 123.280 123.280 126.830 -3.550 RESID 46 (Y): HA 5.074 5.074 4.765 0.309 RESID 46 (Y): C 173.178 173.178 174.795 -1.617 RESID 46 (Y): CA 54.450 54.450 56.468 -2.018 RESID 46 (Y): CB 39.730 39.730 40.841 -1.111 RESID 46 (Y): H 9.620 9.620 9.268 0.352 RESID 47 (Y): N 119.601 119.601 124.608 -5.007 RESID 47 (Y): HA 4.911 4.911 4.781 0.130 RESID 47 (Y): C 173.141 173.141 174.503 -1.362 RESID 47 (Y): CA 53.830 53.830 56.249 -2.419 RESID 47 (Y): CB 38.238 38.238 40.422 -2.184 RESID 47 (Y): H 8.710 8.710 8.280 0.430 RESID 48 (N): N 127.212 127.212 125.208 2.004 RESID 48 (N): HA 3.865 3.865 4.114 -0.249 RESID 48 (N): C 171.951 171.951 175.215 -3.264 RESID 48 (N): CA 52.395 52.395 55.149 -2.754 RESID 48 (N): CB 34.000 34.000 36.931 -2.931 RESID 48 (N): H 9.140 9.140 8.536 0.604 RESID 49 (M): N 113.563 113.563 121.792 -8.229 RESID 49 (M): HA 4.222 4.222 4.493 -0.271 RESID 49 (M): C 172.859 172.859 175.095 -2.236 RESID 49 (M): CA 53.597 53.597 54.844 -1.247 RESID 49 (M): CB 28.292 28.292 32.232 -3.940 RESID 49 (M): H 8.422 8.422 7.898 0.524 RESID 50 (D): N 119.979 119.979 116.868 3.111 RESID 50 (D): HA 4.866 4.866 4.274 0.592 RESID 50 (D): C 171.857 171.857 174.068 -2.211 RESID 50 (D): CA 50.991 50.991 54.961 -3.970 RESID 50 (D): CB 40.919 40.919 41.436 -0.517 RESID 50 (D): H 7.934 7.934 7.356 0.578 RESID 51 (I): N 122.114 122.114 120.981 1.133 RESID 51 (I): HA 3.341 3.341 4.191 -0.850 RESID 51 (I): C 174.142 174.142 176.906 -2.764 RESID 51 (I): CA 59.141 59.141 62.335 -3.194 RESID 51 (I): CB 36.249 36.249 37.585 -1.336 RESID 51 (I): H 8.119 8.119 7.565 0.554 RESID 52 (L): N 128.708 128.708 127.602 1.106 RESID 52 (L): HA 4.292 4.292 4.328 -0.036 RESID 52 (L): C 172.838 172.838 176.158 -3.320 RESID 52 (L): CA 51.271 51.271 54.901 -3.630 RESID 52 (L): CB 39.708 39.708 41.989 -2.280 RESID 52 (L): H 8.753 8.753 8.075 0.678 RESID 53 (D): N 123.380 123.380 118.618 4.762 RESID 53 (D): HA 4.566 4.566 4.772 -0.206 RESID 53 (D): C 174.438 174.438 176.749 -2.311 RESID 53 (D): CA 50.650 50.650 53.070 -2.420 RESID 53 (D): CB 39.888 39.888 43.138 -3.250 RESID 53 (D): H 8.604 8.604 8.136 0.468 RESID 54 (S): N 120.108 120.108 116.023 4.085 RESID 54 (S): HA 4.097 4.097 4.446 -0.349 RESID 54 (S): C 171.835 171.835 175.648 -3.813 RESID 54 (S): CA 57.862 57.862 60.633 -2.771 RESID 54 (S): CB 60.725 60.725 63.257 -2.532 RESID 54 (S): H 8.562 8.562 8.663 -0.101 RESID 55 (N): N 118.035 118.035 118.331 -0.296 RESID 55 (N): HA 4.570 4.570 4.718 -0.148 RESID 55 (N): C 173.335 173.335 176.222 -2.887 RESID 55 (N): CA 51.620 51.620 54.886 -3.266 RESID 55 (N): CB 36.421 36.421 38.850 -2.429 RESID 55 (N): H 8.557 8.557 8.267 0.290 RESID 56 (R): N 118.952 118.952 119.688 -0.736 RESID 56 (R): HA 4.249 4.249 4.509 -0.260 RESID 56 (R): C 173.619 173.619 176.306 -2.687 RESID 56 (R): CA 54.295 54.295 56.045 -1.750 RESID 56 (R): CB 29.502 29.502 28.450 1.052 RESID 56 (R): H 7.473 7.473 7.174 0.299 RESID 57 (T): N 115.484 115.484 115.634 -0.150 RESID 57 (T): HA 4.694 4.694 4.216 0.478 RESID 57 (T): C 171.238 171.238 174.289 -3.051 RESID 57 (T): CA 59.453 59.453 62.964 -3.511 RESID 57 (T): CB 67.038 67.038 68.870 -1.832 RESID 57 (T): H 7.980 7.980 7.804 0.176 RESID 58 (Q): N 122.413 122.413 118.239 4.174 RESID 58 (Q): HA 4.327 4.327 4.895 -0.568 RESID 58 (Q): C 173.576 173.576 174.718 -1.142 RESID 58 (Q): CA 54.335 54.335 54.204 0.131 RESID 58 (Q): CB 28.205 28.205 30.344 -2.139 RESID 58 (Q): H 8.158 8.158 7.564 0.594 RESID 59 (S): N 115.282 115.282 116.725 -1.443 RESID 59 (S): HA 4.940 4.940 4.538 0.402 RESID 59 (S): C 172.561 172.561 175.981 -3.420 RESID 59 (S): CA 54.247 54.247 57.244 -2.997 RESID 59 (S): CB 63.579 63.579 65.192 -1.613 RESID 59 (S): H 8.397 8.397 8.660 -0.263 RESID 60 (L): N 119.021 119.021 122.653 -3.632 RESID 60 (L): HA 3.730 3.730 3.883 -0.153 RESID 60 (L): C 177.271 177.271 178.776 -1.505 RESID 60 (L): CA 55.574 55.574 59.652 -4.078 RESID 60 (L): CB 37.284 37.284 41.328 -4.043 RESID 60 (L): H 8.295 8.295 8.813 -0.518 RESID 61 (K): N 120.430 120.430 116.491 3.939 RESID 61 (K): HA 3.911 3.911 4.154 -0.243 RESID 61 (K): C 176.558 176.558 178.631 -2.073 RESID 61 (K): CA 56.699 56.699 58.397 -1.698 RESID 61 (K): CB 30.281 30.281 31.200 -0.919 RESID 61 (K): H 8.390 8.390 8.631 -0.241 RESID 62 (E): N 116.899 116.899 119.262 -2.363 RESID 62 (E): HA 3.883 3.883 4.166 -0.283 RESID 62 (E): C 175.594 175.594 177.963 -2.369 RESID 62 (E): CA 55.768 55.768 58.180 -2.412 RESID 62 (E): CB 27.686 27.686 29.339 -1.653 RESID 62 (E): H 7.506 7.506 7.327 0.179 RESID 63 (L): N 116.728 116.728 118.909 -2.181 RESID 63 (L): HA 4.037 4.037 4.223 -0.186 RESID 63 (L): C 174.957 174.957 178.456 -3.499 RESID 63 (L): CA 53.275 53.275 57.003 -3.728 RESID 63 (L): CB 39.622 39.622 42.657 -3.035 RESID 63 (L): H 7.542 7.542 8.535 -0.993 RESID 64 (G): N 105.490 105.490 104.333 1.157 RESID 64 (G): C 172.263 172.263 174.262 -1.999 RESID 64 (G): CA 43.926 43.926 44.566 -0.640 RESID 64 (G): H 7.331 7.331 7.856 -0.525 RESID 65 (L): N 118.610 118.610 121.338 -2.728 RESID 65 (L): HA 4.033 4.033 5.052 -1.019 RESID 65 (L): C 175.966 175.966 176.729 -0.763 RESID 65 (L): CA 53.182 53.182 55.410 -2.228 RESID 65 (L): CB 39.795 39.795 43.378 -3.583 RESID 65 (L): H 7.763 7.763 8.151 -0.388 RESID 66 (K): N 122.013 122.013 117.526 4.487 RESID 66 (K): HA 4.320 4.320 4.473 -0.153 RESID 66 (K): C 174.511 174.511 176.566 -2.055 RESID 66 (K): CA 52.860 52.860 55.815 -2.955 RESID 66 (K): CB 31.405 31.405 32.139 -0.734 RESID 66 (K): H 9.141 9.141 8.015 1.126 RESID 67 (T): N 113.247 113.247 115.380 -2.133 RESID 67 (T): HA 4.692 4.692 4.240 0.452 RESID 67 (T): C 171.600 171.600 174.270 -2.670 RESID 67 (T): CA 62.892 62.892 65.632 -2.740 RESID 67 (T): CB 66.569 66.569 68.764 -2.195 RESID 67 (T): H 8.122 8.122 8.625 -0.503 RESID 68 (D): N 118.696 118.696 117.977 0.719 RESID 68 (D): HA 4.238 4.238 4.774 -0.536 RESID 68 (D): C 172.362 172.362 174.457 -2.095 RESID 68 (D): CA 54.062 54.062 53.444 0.618 RESID 68 (D): CB 30.484 30.484 41.662 -11.178 RESID 68 (D): H 7.467 7.467 8.201 -0.734 RESID 69 (D): N 122.570 122.570 119.721 2.849 RESID 69 (D): HA 4.983 4.983 4.943 0.040 RESID 69 (D): C 172.151 172.151 174.785 -2.634 RESID 69 (D): CA 50.883 50.883 53.028 -2.145 RESID 69 (D): CB 43.254 43.254 43.827 -0.573 RESID 69 (D): H 8.152 8.152 7.777 0.375 RESID 70 (L): N 122.414 122.414 115.240 7.174 RESID 70 (L): HA 5.298 5.298 5.094 0.204 RESID 70 (L): C 173.191 173.191 174.573 -1.382 RESID 70 (L): CA 51.813 51.813 53.861 -2.048 RESID 70 (L): CB 44.205 44.205 44.495 -0.290 RESID 70 (L): H 8.948 8.948 8.324 0.624 RESID 71 (L): N 123.165 123.165 114.809 8.356 RESID 71 (L): HA 5.074 5.074 5.524 -0.450 RESID 71 (L): C 172.492 172.492 174.712 -2.220 RESID 71 (L): CA 51.077 51.077 53.571 -2.494 RESID 71 (L): CB 43.050 43.050 45.404 -2.354 RESID 71 (L): H 8.612 8.612 8.401 0.211 RESID 72 (L): N 120.371 120.371 119.004 1.367 RESID 72 (L): HA 5.354 5.354 5.294 0.060 RESID 72 (L): C 173.773 173.773 176.114 -2.341 RESID 72 (L): CA 50.883 50.883 53.780 -2.897 RESID 72 (L): CB 43.202 43.202 46.400 -3.198 RESID 72 (L): H 8.583 8.583 8.712 -0.129 RESID 73 (I): N 121.847 121.847 124.099 -2.252 RESID 73 (I): HA 4.741 4.741 4.341 0.400 RESID 73 (I): C 172.505 172.505 175.021 -2.516 RESID 73 (I): CA 58.908 58.908 59.349 -0.441 RESID 73 (I): CB 37.719 37.719 36.200 1.519 RESID 73 (I): H 8.878 8.878 9.034 -0.156 RESID 74 (R): N 123.187 123.187 127.692 -4.505 RESID 74 (R): HA 4.611 4.611 4.565 0.046 RESID 74 (R): C 173.314 173.314 175.161 -1.847 RESID 74 (R): CA 51.697 51.697 53.953 -2.256 RESID 74 (R): CB 32.357 32.357 32.440 -0.083 RESID 74 (R): H 8.668 8.668 9.270 -0.602 RESID 75 (G): N 106.772 106.772 105.324 1.448 RESID 75 (G): C 172.219 172.219 174.343 -2.124 RESID 75 (G): CA 43.060 43.060 43.757 -0.697 RESID 75 (G): H 8.814 8.814 8.352 0.462 RESID 76 (K): N 122.700 122.700 120.310 2.390 RESID 76 (K): HA 4.118 4.118 4.376 -0.258 RESID 76 (K): C 174.639 174.639 177.062 -2.423 RESID 76 (K): CA 54.760 54.760 56.929 -2.170 RESID 76 (K): CB 30.973 30.973 31.099 -0.126 RESID 76 (K): H 7.829 7.829 8.714 -0.885 RESID 77 (I): N 122.609 122.609 117.335 5.274 RESID 77 (I): HA 4.068 4.068 3.934 0.134 RESID 77 (I): C 174.066 174.066 177.503 -3.437 RESID 77 (I): CA 58.676 58.676 63.045 -4.369 RESID 77 (I): CB 36.162 36.162 37.615 -1.453 RESID 77 (I): H 8.308 8.308 7.637 0.671 RESID 78 (S): N 119.421 119.421 114.369 5.052 RESID 78 (S): HA 4.321 4.321 4.436 -0.115 RESID 78 (S): C 171.879 171.879 174.621 -2.742 RESID 78 (S): CA 55.419 55.419 58.994 -3.575 RESID 78 (S): CB 61.322 61.322 64.035 -2.713 RESID 78 (S): H 8.311 8.311 7.838 0.473 RESID 79 (N): N 121.025 121.025 118.589 2.436 RESID 79 (N): HA 4.654 4.654 4.967 -0.313 RESID 79 (N): C 172.903 172.903 173.376 -0.473 RESID 79 (N): CA 50.767 50.767 52.949 -2.182 RESID 79 (N): CB 36.421 36.421 41.453 -5.032 RESID 79 (N): H 8.368 8.368 8.545 -0.177 N HA C CA CB H RESID 4 (T): -0.079 -0.076 -3.655 -1.971 -1.835 -0.260 RESID 5 (I): -4.302 -0.143 -2.428 -3.664 -3.618 0.672 RESID 6 (S): -0.545 0.122 -2.216 -2.876 -3.247 -0.367 RESID 7 (N): 1.117 0.122 -2.013 -2.032 -2.030 0.143 RESID 8 (E): -1.644 -0.133 -1.611 -2.218 -1.399 0.237 RESID 9 (L): -0.676 -0.079 -1.311 -2.028 -4.561 0.679 RESID 10 (T): -6.171 0.002 -1.701 -4.331 -1.622 -0.488 RESID 11 (G): 0.787 ----- -2.421 -1.854 ----- -0.031 RESID 12 (E): -0.574 -0.237 -2.747 -1.039 -1.184 -0.142 RESID 13 (I): 1.390 0.528 -2.755 -1.335 -1.090 -0.147 RESID 14 (Y): -0.037 -0.183 -4.145 -2.054 -0.787 0.501 RESID 15 (G): 0.305 ----- -3.299 -1.934 ----- -0.202 RESID 16 (P): ----- 0.339 -1.704 -4.476 0.970 ----- RESID 17 (I): -3.055 0.021 -3.731 -3.159 -2.370 0.871 RESID 18 (E): -3.433 0.305 -1.351 -2.615 -2.046 -0.399 RESID 19 (V): -2.862 0.096 -2.400 -3.958 -0.352 0.882 RESID 20 (S): -4.717 -0.231 -2.131 -1.724 -2.507 -0.666 RESID 21 (E): -3.433 -0.260 -4.624 -2.714 -2.891 -0.365 RESID 22 (D): -5.032 -0.114 -2.495 -2.652 -2.767 0.110 RESID 23 (M): 2.567 -0.460 -2.068 -0.751 -2.716 -0.120 RESID 24 (A): 5.391 -0.170 -0.404 -1.341 -3.489 0.602 RESID 25 (L): 4.127 -0.233 -1.576 -2.356 -2.326 -0.408 RESID 26 (T): -4.585 0.176 -1.153 -3.293 -2.647 0.363 RESID 27 (D): 0.291 0.066 -1.865 -2.623 -2.439 -1.445 RESID 28 (L): 2.236 -0.141 -3.394 -2.359 -3.373 -0.043 RESID 29 (I): -1.047 -0.664 -3.379 -0.605 -1.673 -0.106 RESID 30 (A): -3.379 -0.186 -1.691 -2.151 -3.188 -0.988 RESID 31 (L): 2.467 0.095 -2.986 -1.414 -2.121 -0.399 RESID 32 (L): -3.441 -0.283 0.042 -3.301 -3.331 -0.053 RESID 33 (Q): 2.288 0.191 -3.490 -2.608 -1.828 0.263 RESID 34 (A): -0.834 0.013 -1.020 -2.294 -2.020 -0.728 RESID 35 (D): -4.355 0.178 -0.777 -1.806 -2.200 -0.127 RESID 36 (C): -3.192 0.155 -2.921 -4.886 -2.631 -0.161 RESID 37 (G): 0.486 ----- -2.768 -0.785 ----- 0.245 RESID 38 (F): -3.012 0.112 -3.051 -2.450 -1.392 -0.757 RESID 39 (D): 4.733 0.064 -1.978 -3.855 -2.111 1.629 RESID 40 (K): 0.575 -0.016 -3.592 -2.760 -2.042 0.676 RESID 41 (T): -0.774 -0.007 -1.274 -2.899 -2.335 0.502 RESID 42 (K): -1.719 -0.209 -0.608 -2.255 1.185 -0.277 RESID 43 (H): 1.346 0.550 -2.039 -4.471 0.506 0.181 RESID 44 (D): -1.921 -0.062 -3.129 -2.846 0.247 0.656 RESID 45 (L): -2.678 -0.606 -3.045 -2.763 -1.428 0.469 RESID 46 (Y): -3.550 0.309 -1.617 -2.018 -1.111 0.352 RESID 47 (Y): -5.007 0.130 -1.362 -2.419 -2.184 0.430 RESID 48 (N): 2.004 -0.249 -3.264 -2.754 -2.931 0.604 RESID 49 (M): -8.229 -0.271 -2.236 -1.247 -3.940 0.524 RESID 50 (D): 3.111 0.592 -2.211 -3.970 -0.517 0.578 RESID 51 (I): 1.133 -0.850 -2.764 -3.194 -1.336 0.554 RESID 52 (L): 1.106 -0.036 -3.320 -3.630 -2.280 0.678 RESID 53 (D): 4.762 -0.206 -2.311 -2.420 -3.250 0.468 RESID 54 (S): 4.085 -0.349 -3.813 -2.771 -2.532 -0.101 RESID 55 (N): -0.296 -0.148 -2.887 -3.266 -2.429 0.290 RESID 56 (R): -0.736 -0.260 -2.687 -1.750 1.052 0.299 RESID 57 (T): -0.150 0.478 -3.051 -3.511 -1.832 0.176 RESID 58 (Q): 4.174 -0.568 -1.142 0.131 -2.139 0.594 RESID 59 (S): -1.443 0.402 -3.420 -2.997 -1.613 -0.263 RESID 60 (L): -3.632 -0.153 -1.505 -4.078 -4.043 -0.518 RESID 61 (K): 3.939 -0.243 -2.073 -1.698 -0.919 -0.241 RESID 62 (E): -2.363 -0.283 -2.369 -2.412 -1.653 0.179 RESID 63 (L): -2.181 -0.186 -3.499 -3.728 -3.035 -0.993 RESID 64 (G): 1.157 ----- -1.999 -0.640 ----- -0.525 RESID 65 (L): -2.728 -1.019 -0.763 -2.228 -3.583 -0.388 RESID 66 (K): 4.487 -0.153 -2.055 -2.955 -0.734 1.126 RESID 67 (T): -2.133 0.452 -2.670 -2.740 -2.195 -0.503 RESID 68 (D): 0.719 -0.536 -2.095 0.618 -11.178 -0.734 RESID 69 (D): 2.849 0.040 -2.634 -2.145 -0.573 0.375 RESID 70 (L): 7.174 0.204 -1.382 -2.048 -0.290 0.624 RESID 71 (L): 8.356 -0.450 -2.220 -2.494 -2.354 0.211 RESID 72 (L): 1.367 0.060 -2.341 -2.897 -3.198 -0.129 RESID 73 (I): -2.252 0.400 -2.516 -0.441 1.519 -0.156 RESID 74 (R): -4.505 0.046 -1.847 -2.256 -0.083 -0.602 RESID 75 (G): 1.448 ----- -2.124 -0.697 ----- 0.462 RESID 76 (K): 2.390 -0.258 -2.423 -2.170 -0.126 -0.885 RESID 77 (I): 5.274 0.134 -3.437 -4.369 -1.453 0.671 RESID 78 (S): 5.052 -0.115 -2.742 -3.575 -2.713 0.473 RESID 79 (N): 2.436 -0.313 -0.473 -2.182 -5.032 -0.177 DATA CS_STAT_INFO N RMS: 3.297 ppm Count: 76 Average Difference: 0.105 +/- 3.317 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 82 Average Difference: 0.072 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 2.491 ppm Count: 77 Average Difference: 2.313 +/- 0.930 ppm DATA CS_STAT_INFO CA RMS: 2.674 ppm Count: 77 Average Difference: 2.447 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 2.663 ppm Count: 72 Average Difference: 2.044 +/- 1.718 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 76 Average Difference: -0.064 +/- 0.549 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (L): N 124.723 124.723 125.405 -0.682 RESID 3 (L): HA 4.781 4.781 5.236 -0.455 RESID 3 (L): C 173.610 173.610 175.321 -1.711 RESID 3 (L): CA 50.999 50.999 52.984 -1.985 RESID 3 (L): CB 43.261 43.261 45.639 -2.378 RESID 3 (L): H 9.107 9.107 8.697 0.410 RESID 4 (T): N 121.335 121.335 123.859 -2.524 RESID 4 (T): HA 4.598 4.598 4.685 -0.087 RESID 4 (T): C 169.982 169.982 173.464 -3.482 RESID 4 (T): CA 60.227 60.227 62.085 -1.858 RESID 4 (T): CB 67.644 67.644 69.680 -2.036 RESID 4 (T): H 8.563 8.563 8.832 -0.269 RESID 5 (I): N 125.043 125.043 128.760 -3.717 RESID 5 (I): HA 5.004 5.004 5.104 -0.100 RESID 5 (I): C 172.638 172.638 175.496 -2.858 RESID 5 (I): CA 56.141 56.141 58.422 -2.281 RESID 5 (I): CB 37.027 37.027 39.434 -2.407 RESID 5 (I): H 8.881 8.881 8.055 0.826 RESID 6 (S): N 120.377 120.377 119.770 0.607 RESID 6 (S): HA 4.987 4.987 4.897 0.090 RESID 6 (S): C 170.957 170.957 173.393 -2.436 RESID 6 (S): CA 53.209 53.209 56.423 -3.215 RESID 6 (S): CB 61.763 61.763 65.150 -3.387 RESID 6 (S): H 8.701 8.701 9.069 -0.368 RESID 7 (N): N 125.050 125.050 124.048 1.002 RESID 7 (N): HA 4.933 4.933 4.726 0.207 RESID 7 (N): C 173.357 173.357 175.375 -2.018 RESID 7 (N): CA 49.948 49.948 51.964 -2.016 RESID 7 (N): CB 36.767 36.767 38.496 -1.729 RESID 7 (N): H 8.816 8.816 8.617 0.199 RESID 8 (E): N 124.749 124.749 125.969 -1.220 RESID 8 (E): HA 3.997 3.997 4.039 -0.042 RESID 8 (E): C 175.476 175.476 177.344 -1.868 RESID 8 (E): CA 55.884 55.884 58.177 -2.293 RESID 8 (E): CB 28.025 28.025 29.280 -1.255 RESID 8 (E): H 8.798 8.798 8.556 0.242 RESID 9 (L): N 118.513 118.513 117.777 0.736 RESID 9 (L): HA 4.192 4.192 4.338 -0.146 RESID 9 (L): C 177.076 177.076 178.567 -1.491 RESID 9 (L): CA 54.876 54.876 57.026 -2.150 RESID 9 (L): CB 38.324 38.324 42.411 -4.087 RESID 9 (L): H 8.427 8.427 7.883 0.544 RESID 10 (T): N 105.721 105.721 112.294 -6.573 RESID 10 (T): HA 4.290 4.290 4.371 -0.081 RESID 10 (T): C 174.195 174.195 175.375 -1.180 RESID 10 (T): CA 58.581 58.581 63.457 -4.876 RESID 10 (T): CB 68.218 68.218 70.041 -1.823 RESID 10 (T): H 7.239 7.239 8.255 -1.016 RESID 11 (G): N 111.431 111.431 109.080 2.351 RESID 11 (G): C 171.627 171.627 174.069 -2.442 RESID 11 (G): CA 43.284 43.284 45.066 -1.782 RESID 11 (G): H 8.235 8.235 8.219 0.016 RESID 12 (E): N 119.318 119.318 119.858 -0.540 RESID 12 (E): HA 4.084 4.084 4.296 -0.212 RESID 12 (E): C 172.352 172.352 175.038 -2.686 RESID 12 (E): CA 54.097 54.097 55.216 -1.119 RESID 12 (E): CB 29.675 29.675 30.727 -1.052 RESID 12 (E): H 7.531 7.531 7.845 -0.314 RESID 13 (I): N 121.703 121.703 120.394 1.309 RESID 13 (I): HA 4.742 4.742 4.331 0.411 RESID 13 (I): C 172.686 172.686 175.627 -2.941 RESID 13 (I): CA 57.203 57.203 58.503 -1.300 RESID 13 (I): CB 37.459 37.459 38.056 -0.597 RESID 13 (I): H 8.116 8.116 8.249 -0.133 RESID 14 (Y): N 127.025 127.025 126.337 0.688 RESID 14 (Y): HA 4.657 4.657 4.876 -0.219 RESID 14 (Y): C 172.038 172.038 176.033 -3.995 RESID 14 (Y): CA 54.023 54.023 56.123 -2.100 RESID 14 (Y): CB 39.535 39.535 40.258 -0.723 RESID 14 (Y): H 9.281 9.281 8.810 0.471 RESID 15 (G): N 109.813 109.813 107.722 2.091 RESID 15 (G): C 169.372 169.372 172.473 -3.101 RESID 15 (G): CA 40.829 40.829 42.568 -1.739 RESID 15 (G): H 8.337 8.337 8.668 -0.331 RESID 16 (P): HA 4.579 4.579 4.441 0.138 RESID 16 (P): C 174.200 174.200 175.768 -1.568 RESID 16 (P): CA 59.728 59.728 63.366 -3.638 RESID 16 (P): CB 31.924 31.924 30.826 1.099 RESID 17 (I): N 122.526 122.526 126.048 -3.522 RESID 17 (I): HA 4.262 4.262 4.122 0.140 RESID 17 (I): C 172.081 172.081 175.579 -3.498 RESID 17 (I): CA 57.194 57.194 60.718 -3.524 RESID 17 (I): CB 37.892 37.892 39.289 -1.397 RESID 17 (I): H 9.339 9.339 8.665 0.674 RESID 18 (E): N 125.668 125.668 129.385 -3.717 RESID 18 (E): HA 4.743 4.743 4.358 0.385 RESID 18 (E): C 173.962 173.962 175.324 -1.362 RESID 18 (E): CA 53.597 53.597 56.176 -2.579 RESID 18 (E): CB 27.628 27.628 29.720 -2.091 RESID 18 (E): H 8.373 8.373 8.785 -0.412 RESID 19 (V): N 119.344 119.344 122.249 -2.905 RESID 19 (V): HA 4.535 4.535 4.474 0.061 RESID 19 (V): C 172.450 172.450 175.008 -2.558 RESID 19 (V): CA 56.543 56.543 60.692 -4.149 RESID 19 (V): CB 32.357 32.357 32.991 -0.634 RESID 19 (V): H 8.767 8.767 7.871 0.896 RESID 20 (S): N 115.508 115.508 120.236 -4.728 RESID 20 (S): HA 4.507 4.507 4.739 -0.232 RESID 20 (S): C 173.487 173.487 175.486 -1.999 RESID 20 (S): CA 54.397 54.397 56.223 -1.826 RESID 20 (S): CB 62.022 62.022 64.432 -2.410 RESID 20 (S): H 7.825 7.825 8.509 -0.684 RESID 21 (E): N 122.824 122.824 126.157 -3.333 RESID 21 (E): HA 3.875 3.875 4.137 -0.262 RESID 21 (E): C 172.648 172.648 177.268 -4.620 RESID 21 (E): CA 55.918 55.918 58.605 -2.687 RESID 21 (E): CB 26.648 26.648 29.490 -2.842 RESID 21 (E): H 8.740 8.740 9.119 -0.379 RESID 22 (D): N 114.171 114.171 119.321 -5.150 RESID 22 (D): HA 4.529 4.529 4.547 -0.018 RESID 22 (D): C 173.668 173.668 176.315 -2.647 RESID 22 (D): CA 51.146 51.146 54.245 -3.099 RESID 22 (D): CB 38.584 38.584 41.473 -2.889 RESID 22 (D): H 7.780 7.780 7.692 0.088 RESID 23 (M): N 121.446 121.446 119.475 1.971 RESID 23 (M): HA 3.928 3.928 4.475 -0.547 RESID 23 (M): C 172.507 172.507 174.721 -2.214 RESID 23 (M): CA 54.455 54.455 54.866 -0.411 RESID 23 (M): CB 31.492 31.492 34.921 -3.429 RESID 23 (M): H 7.346 7.346 7.520 -0.174 RESID 24 (A): N 127.857 127.857 121.941 5.916 RESID 24 (A): HA 4.435 4.435 4.623 -0.188 RESID 24 (A): C 177.422 177.422 178.068 -0.646 RESID 24 (A): CA 49.073 49.073 50.669 -1.596 RESID 24 (A): CB 16.789 16.789 20.098 -3.309 RESID 24 (A): H 8.924 8.924 8.412 0.512 RESID 25 (L): N 124.900 124.900 123.016 1.884 RESID 25 (L): HA 3.780 3.780 3.996 -0.216 RESID 25 (L): C 176.449 176.449 178.267 -1.818 RESID 25 (L): CA 55.833 55.833 57.688 -1.855 RESID 25 (L): CB 37.978 37.978 40.748 -2.770 RESID 25 (L): H 8.489 8.489 8.827 -0.338 RESID 26 (T): N 108.420 108.420 112.164 -3.744 RESID 26 (T): HA 3.999 3.999 3.995 0.004 RESID 26 (T): C 174.844 174.844 176.646 -1.802 RESID 26 (T): CA 63.092 63.092 66.077 -2.985 RESID 26 (T): CB 65.553 65.553 67.973 -2.420 RESID 26 (T): H 8.240 8.240 8.092 0.148 RESID 27 (D): N 121.309 121.309 122.366 -1.057 RESID 27 (D): HA 4.494 4.494 4.492 0.002 RESID 27 (D): C 176.277 176.277 178.095 -1.818 RESID 27 (D): CA 54.605 54.605 56.665 -2.060 RESID 27 (D): CB 37.978 37.978 40.860 -2.882 RESID 27 (D): H 6.846 6.846 7.832 -0.986 RESID 28 (L): N 123.504 123.504 121.380 2.124 RESID 28 (L): HA 3.995 3.995 4.124 -0.129 RESID 28 (L): C 175.671 175.671 178.526 -2.855 RESID 28 (L): CA 55.497 55.497 57.388 -1.891 RESID 28 (L): CB 38.128 38.128 41.451 -3.323 RESID 28 (L): H 7.662 7.662 7.532 0.130 RESID 29 (I): N 118.569 118.569 119.312 -0.743 RESID 29 (I): HA 3.092 3.092 3.781 -0.689 RESID 29 (I): C 174.892 174.892 178.225 -3.333 RESID 29 (I): CA 62.863 62.863 63.459 -0.596 RESID 29 (I): CB 34.173 34.173 35.807 -1.634 RESID 29 (I): H 8.456 8.456 8.575 -0.119 RESID 30 (A): N 120.577 120.577 122.924 -2.347 RESID 30 (A): HA 4.170 4.170 4.029 0.141 RESID 30 (A): C 178.482 178.482 179.876 -1.394 RESID 30 (A): CA 53.015 53.015 55.501 -2.486 RESID 30 (A): CB 15.318 15.318 18.044 -2.726 RESID 30 (A): H 7.448 7.448 8.367 -0.919 RESID 31 (L): N 121.250 121.250 118.367 2.883 RESID 31 (L): HA 4.087 4.087 4.030 0.057 RESID 31 (L): C 176.253 176.253 179.152 -2.899 RESID 31 (L): CA 55.923 55.923 57.346 -1.423 RESID 31 (L): CB 39.449 39.449 41.596 -2.147 RESID 31 (L): H 7.370 7.370 7.577 -0.207 RESID 32 (L): N 117.774 117.774 121.473 -3.699 RESID 32 (L): HA 3.651 3.651 4.047 -0.396 RESID 32 (L): C 178.783 178.783 179.149 -0.366 RESID 32 (L): CA 54.969 54.969 57.785 -2.816 RESID 32 (L): CB 38.151 38.151 41.733 -3.582 RESID 32 (L): H 8.298 8.298 8.359 -0.061 RESID 33 (Q): N 120.632 120.632 118.110 2.522 RESID 33 (Q): HA 4.556 4.556 4.410 0.146 RESID 33 (Q): C 175.089 175.089 178.515 -3.426 RESID 33 (Q): CA 56.277 56.277 58.607 -2.330 RESID 33 (Q): CB 27.081 27.081 29.128 -2.046 RESID 33 (Q): H 8.824 8.824 8.686 0.138 RESID 34 (A): N 120.396 120.396 121.568 -1.172 RESID 34 (A): HA 4.093 4.093 4.064 0.029 RESID 34 (A): C 177.682 177.682 178.899 -1.217 RESID 34 (A): CA 52.550 52.550 54.768 -2.218 RESID 34 (A): CB 16.356 16.356 18.604 -2.248 RESID 34 (A): H 7.426 7.426 8.106 -0.680 RESID 35 (D): N 113.552 113.552 116.626 -3.074 RESID 35 (D): HA 4.714 4.714 4.586 0.128 RESID 35 (D): C 175.930 175.930 177.267 -1.337 RESID 35 (D): CA 53.393 53.393 55.869 -2.476 RESID 35 (D): CB 40.400 40.400 42.096 -1.696 RESID 35 (D): H 8.390 8.390 8.389 0.001 RESID 36 (C): N 114.183 114.183 117.590 -3.407 RESID 36 (C): HA 4.059 4.059 3.390 0.669 RESID 36 (C): C 172.148 172.148 175.538 -3.390 RESID 36 (C): CA 54.455 54.455 58.626 -4.171 RESID 36 (C): CB 26.994 26.994 28.708 -1.714 RESID 36 (C): H 7.565 7.565 7.277 0.288 RESID 37 (G): N 106.664 106.664 106.117 0.547 RESID 37 (G): C 172.211 172.211 175.103 -2.892 RESID 37 (G): CA 44.002 44.002 45.097 -1.095 RESID 37 (G): H 7.817 7.817 7.432 0.385 RESID 38 (F): N 119.727 119.727 122.481 -2.754 RESID 38 (F): HA 4.460 4.460 4.360 0.100 RESID 38 (F): C 171.682 171.682 174.904 -3.222 RESID 38 (F): CA 55.712 55.712 58.053 -2.341 RESID 38 (F): CB 38.411 38.411 39.889 -1.478 RESID 38 (F): H 7.271 7.271 8.054 -0.783 RESID 39 (D): N 132.964 132.964 128.504 4.460 RESID 39 (D): HA 4.539 4.539 4.619 -0.080 RESID 39 (D): C 173.724 173.724 176.235 -2.511 RESID 39 (D): CA 49.216 49.216 53.292 -4.077 RESID 39 (D): CB 39.629 39.629 41.698 -2.069 RESID 39 (D): H 10.554 10.554 9.010 1.544 RESID 40 (K): N 124.102 124.102 124.083 0.019 RESID 40 (K): HA 3.860 3.860 3.844 0.016 RESID 40 (K): C 174.524 174.524 178.212 -3.688 RESID 40 (K): CA 55.884 55.884 58.961 -3.077 RESID 40 (K): CB 30.021 30.021 31.883 -1.861 RESID 40 (K): H 8.764 8.764 7.764 1.000 RESID 41 (T): N 109.254 109.254 110.169 -0.915 RESID 41 (T): HA 4.130 4.130 4.119 0.011 RESID 41 (T): C 173.072 173.072 174.630 -1.558 RESID 41 (T): CA 60.987 60.987 64.257 -3.270 RESID 41 (T): CB 66.962 66.962 69.266 -2.304 RESID 41 (T): H 8.403 8.403 7.617 0.786 RESID 42 (K): N 118.219 118.219 120.467 -2.248 RESID 42 (K): HA 4.233 4.233 4.465 -0.232 RESID 42 (K): C 173.383 173.383 173.690 -0.307 RESID 42 (K): CA 53.817 53.817 55.902 -2.085 RESID 42 (K): CB 33.389 33.389 32.637 0.752 RESID 42 (K): H 7.043 7.043 7.421 -0.378 RESID 43 (H): N 121.191 121.191 119.516 1.675 RESID 43 (H): HA 5.377 5.377 4.997 0.380 RESID 43 (H): C 171.059 171.059 173.133 -2.074 RESID 43 (H): CA 51.503 51.503 55.640 -4.137 RESID 43 (H): CB 34.428 34.428 33.731 0.697 RESID 43 (H): H 8.004 8.004 7.777 0.227 RESID 44 (D): N 118.132 118.132 120.187 -2.055 RESID 44 (D): HA 5.114 5.114 5.206 -0.092 RESID 44 (D): C 171.777 171.777 174.753 -2.976 RESID 44 (D): CA 51.116 51.116 53.548 -2.433 RESID 44 (D): CB 44.292 44.292 44.532 -0.240 RESID 44 (D): H 9.023 9.023 8.955 0.068 RESID 45 (L): N 121.871 121.871 124.690 -2.819 RESID 45 (L): HA 5.158 5.158 5.643 -0.485 RESID 45 (L): C 172.550 172.550 175.661 -3.111 RESID 45 (L): CA 50.728 50.728 53.371 -2.643 RESID 45 (L): CB 42.389 42.389 43.529 -1.140 RESID 45 (L): H 9.024 9.024 8.644 0.380 RESID 46 (Y): N 123.280 123.280 126.856 -3.576 RESID 46 (Y): HA 5.074 5.074 4.728 0.346 RESID 46 (Y): C 173.178 173.178 174.086 -0.908 RESID 46 (Y): CA 54.450 54.450 56.592 -2.142 RESID 46 (Y): CB 39.730 39.730 40.189 -0.459 RESID 46 (Y): H 9.620 9.620 9.239 0.381 RESID 47 (Y): N 119.601 119.601 124.077 -4.476 RESID 47 (Y): HA 4.911 4.911 4.830 0.081 RESID 47 (Y): C 173.141 173.141 174.741 -1.600 RESID 47 (Y): CA 53.830 53.830 56.618 -2.788 RESID 47 (Y): CB 38.238 38.238 41.164 -2.926 RESID 47 (Y): H 8.710 8.710 7.998 0.712 RESID 48 (N): N 127.212 127.212 124.406 2.806 RESID 48 (N): HA 3.865 3.865 4.035 -0.170 RESID 48 (N): C 171.951 171.951 175.326 -3.375 RESID 48 (N): CA 52.395 52.395 55.387 -2.992 RESID 48 (N): CB 34.000 34.000 37.278 -3.277 RESID 48 (N): H 9.140 9.140 8.906 0.234 RESID 49 (M): N 113.563 113.563 119.765 -6.202 RESID 49 (M): HA 4.222 4.222 4.656 -0.434 RESID 49 (M): C 172.859 172.859 174.098 -1.239 RESID 49 (M): CA 53.597 53.597 54.974 -1.377 RESID 49 (M): CB 28.292 28.292 33.197 -4.905 RESID 49 (M): H 8.422 8.422 8.061 0.361 RESID 50 (D): N 119.979 119.979 118.136 1.843 RESID 50 (D): HA 4.866 4.866 4.415 0.451 RESID 50 (D): C 171.857 171.857 175.424 -3.567 RESID 50 (D): CA 50.991 50.991 54.654 -3.663 RESID 50 (D): CB 40.919 40.919 41.262 -0.343 RESID 50 (D): H 7.934 7.934 7.752 0.182 RESID 51 (I): N 122.114 122.114 120.781 1.333 RESID 51 (I): HA 3.341 3.341 3.906 -0.565 RESID 51 (I): C 174.142 174.142 176.343 -2.201 RESID 51 (I): CA 59.141 59.141 62.001 -2.860 RESID 51 (I): CB 36.249 36.249 37.370 -1.121 RESID 51 (I): H 8.119 8.119 7.167 0.952 RESID 52 (L): N 128.708 128.708 128.740 -0.032 RESID 52 (L): HA 4.292 4.292 4.275 0.017 RESID 52 (L): C 172.838 172.838 176.056 -3.218 RESID 52 (L): CA 51.271 51.271 54.193 -2.921 RESID 52 (L): CB 39.708 39.708 41.277 -1.569 RESID 52 (L): H 8.753 8.753 7.955 0.798 RESID 53 (D): N 123.380 123.380 116.034 7.346 RESID 53 (D): HA 4.566 4.566 4.863 -0.297 RESID 53 (D): C 174.438 174.438 176.503 -2.065 RESID 53 (D): CA 50.650 50.650 53.233 -2.583 RESID 53 (D): CB 39.888 39.888 42.359 -2.471 RESID 53 (D): H 8.604 8.604 8.131 0.473 RESID 54 (S): N 120.108 120.108 114.151 5.957 RESID 54 (S): HA 4.097 4.097 4.177 -0.080 RESID 54 (S): C 171.835 171.835 176.335 -4.500 RESID 54 (S): CA 57.862 57.862 61.807 -3.945 RESID 54 (S): CB 60.725 60.725 62.807 -2.082 RESID 54 (S): H 8.562 8.562 8.669 -0.107 RESID 55 (N): N 118.035 118.035 119.381 -1.346 RESID 55 (N): HA 4.570 4.570 4.598 -0.028 RESID 55 (N): C 173.335 173.335 176.247 -2.912 RESID 55 (N): CA 51.620 51.620 55.016 -3.396 RESID 55 (N): CB 36.421 36.421 38.675 -2.254 RESID 55 (N): H 8.557 8.557 7.946 0.611 RESID 56 (R): N 118.952 118.952 120.396 -1.444 RESID 56 (R): HA 4.249 4.249 4.561 -0.312 RESID 56 (R): C 173.619 173.619 175.513 -1.894 RESID 56 (R): CA 54.295 54.295 55.796 -1.501 RESID 56 (R): CB 29.502 29.502 29.532 -0.030 RESID 56 (R): H 7.473 7.473 8.414 -0.941 RESID 57 (T): N 115.484 115.484 119.561 -4.077 RESID 57 (T): HA 4.694 4.694 4.385 0.309 RESID 57 (T): C 171.238 171.238 173.727 -2.489 RESID 57 (T): CA 59.453 59.453 62.809 -3.356 RESID 57 (T): CB 67.038 67.038 68.360 -1.322 RESID 57 (T): H 7.980 7.980 7.797 0.183 RESID 58 (Q): N 122.413 122.413 123.752 -1.339 RESID 58 (Q): HA 4.327 4.327 4.574 -0.247 RESID 58 (Q): C 173.576 173.576 174.609 -1.033 RESID 58 (Q): CA 54.335 54.335 52.962 1.373 RESID 58 (Q): CB 28.205 28.205 31.538 -3.333 RESID 58 (Q): H 8.158 8.158 7.674 0.484 RESID 59 (S): N 115.282 115.282 114.145 1.137 RESID 59 (S): HA 4.940 4.940 4.460 0.480 RESID 59 (S): C 172.561 172.561 176.274 -3.713 RESID 59 (S): CA 54.247 54.247 58.297 -4.050 RESID 59 (S): CB 63.579 63.579 64.625 -1.046 RESID 59 (S): H 8.397 8.397 8.440 -0.043 RESID 60 (L): N 119.021 119.021 122.320 -3.299 RESID 60 (L): HA 3.730 3.730 3.884 -0.154 RESID 60 (L): C 177.271 177.271 178.682 -1.411 RESID 60 (L): CA 55.574 55.574 59.397 -3.823 RESID 60 (L): CB 37.284 37.284 41.173 -3.889 RESID 60 (L): H 8.295 8.295 8.920 -0.625 RESID 61 (K): N 120.430 120.430 116.727 3.703 RESID 61 (K): HA 3.911 3.911 4.089 -0.178 RESID 61 (K): C 176.558 176.558 177.967 -1.409 RESID 61 (K): CA 56.699 56.699 58.675 -1.976 RESID 61 (K): CB 30.281 30.281 31.302 -1.022 RESID 61 (K): H 8.390 8.390 8.684 -0.294 RESID 62 (E): N 116.899 116.899 118.934 -2.035 RESID 62 (E): HA 3.883 3.883 4.252 -0.369 RESID 62 (E): C 175.594 175.594 177.966 -2.372 RESID 62 (E): CA 55.768 55.768 57.851 -2.083 RESID 62 (E): CB 27.686 27.686 29.790 -2.104 RESID 62 (E): H 7.506 7.506 7.299 0.207 RESID 63 (L): N 116.728 116.728 117.876 -1.148 RESID 63 (L): HA 4.037 4.037 4.223 -0.186 RESID 63 (L): C 174.957 174.957 178.086 -3.129 RESID 63 (L): CA 53.275 53.275 56.759 -3.484 RESID 63 (L): CB 39.622 39.622 42.485 -2.863 RESID 63 (L): H 7.542 7.542 8.199 -0.657 RESID 64 (G): N 105.490 105.490 105.141 0.349 RESID 64 (G): C 172.263 172.263 173.923 -1.660 RESID 64 (G): CA 43.926 43.926 44.706 -0.780 RESID 64 (G): H 7.331 7.331 7.676 -0.345 RESID 65 (L): N 118.610 118.610 120.274 -1.664 RESID 65 (L): HA 4.033 4.033 4.734 -0.701 RESID 65 (L): C 175.966 175.966 176.367 -0.401 RESID 65 (L): CA 53.182 53.182 55.373 -2.191 RESID 65 (L): CB 39.795 39.795 43.376 -3.581 RESID 65 (L): H 7.763 7.763 7.623 0.140 RESID 66 (K): N 122.013 122.013 116.992 5.021 RESID 66 (K): HA 4.320 4.320 4.468 -0.147 RESID 66 (K): C 174.511 174.511 176.447 -1.936 RESID 66 (K): CA 52.860 52.860 55.478 -2.618 RESID 66 (K): CB 31.405 31.405 32.643 -1.238 RESID 66 (K): H 9.141 9.141 8.023 1.118 RESID 67 (T): N 113.247 113.247 113.977 -0.730 RESID 67 (T): HA 4.692 4.692 4.409 0.283 RESID 67 (T): C 171.600 171.600 174.319 -2.719 RESID 67 (T): CA 62.892 62.892 65.364 -2.472 RESID 67 (T): CB 66.569 66.569 68.602 -2.033 RESID 67 (T): H 8.122 8.122 8.508 -0.386 RESID 68 (D): N 118.696 118.696 118.527 0.169 RESID 68 (D): HA 4.238 4.238 4.811 -0.573 RESID 68 (D): C 172.362 172.362 174.661 -2.299 RESID 68 (D): CA 54.062 54.062 53.009 1.053 RESID 68 (D): CB 30.484 30.484 41.501 -11.017 RESID 68 (D): H 7.467 7.467 7.890 -0.423 RESID 69 (D): N 122.570 122.570 119.550 3.020 RESID 69 (D): HA 4.983 4.983 4.971 0.012 RESID 69 (D): C 172.151 172.151 174.619 -2.468 RESID 69 (D): CA 50.883 50.883 53.077 -2.194 RESID 69 (D): CB 43.254 43.254 43.651 -0.397 RESID 69 (D): H 8.152 8.152 7.831 0.321 RESID 70 (L): N 122.414 122.414 115.768 6.646 RESID 70 (L): HA 5.298 5.298 4.981 0.317 RESID 70 (L): C 173.191 173.191 174.343 -1.152 RESID 70 (L): CA 51.813 51.813 54.081 -2.268 RESID 70 (L): CB 44.205 44.205 44.453 -0.247 RESID 70 (L): H 8.948 8.948 8.367 0.581 RESID 71 (L): N 123.165 123.165 120.546 2.619 RESID 71 (L): HA 5.074 5.074 5.535 -0.461 RESID 71 (L): C 172.492 172.492 176.007 -3.515 RESID 71 (L): CA 51.077 51.077 52.365 -1.288 RESID 71 (L): CB 43.050 43.050 45.331 -2.281 RESID 71 (L): H 8.612 8.612 8.276 0.336 RESID 72 (L): N 120.371 120.371 120.476 -0.105 RESID 72 (L): HA 5.354 5.354 5.291 0.063 RESID 72 (L): C 173.773 173.773 176.174 -2.401 RESID 72 (L): CA 50.883 50.883 54.014 -3.131 RESID 72 (L): CB 43.202 43.202 46.161 -2.959 RESID 72 (L): H 8.583 8.583 8.696 -0.113 RESID 73 (I): N 121.847 121.847 124.587 -2.740 RESID 73 (I): HA 4.741 4.741 4.314 0.427 RESID 73 (I): C 172.505 172.505 173.928 -1.423 RESID 73 (I): CA 58.908 58.908 59.450 -0.542 RESID 73 (I): CB 37.719 37.719 36.112 1.607 RESID 73 (I): H 8.878 8.878 8.987 -0.109 RESID 74 (R): N 123.187 123.187 127.160 -3.973 RESID 74 (R): HA 4.611 4.611 4.464 0.147 RESID 74 (R): C 173.314 173.314 175.513 -2.199 RESID 74 (R): CA 51.697 51.697 54.383 -2.686 RESID 74 (R): CB 32.357 32.357 33.445 -1.088 RESID 74 (R): H 8.668 8.668 8.817 -0.149 RESID 75 (G): N 106.772 106.772 108.725 -1.953 RESID 75 (G): C 172.219 172.219 173.281 -1.062 RESID 75 (G): CA 43.060 43.060 44.999 -1.939 RESID 75 (G): H 8.814 8.814 8.576 0.238 RESID 76 (K): N 122.700 122.700 118.876 3.824 RESID 76 (K): HA 4.118 4.118 4.061 0.057 RESID 76 (K): C 174.639 174.639 177.746 -3.107 RESID 76 (K): CA 54.760 54.760 56.757 -1.997 RESID 76 (K): CB 30.973 30.973 31.276 -0.303 RESID 76 (K): H 7.829 7.829 8.469 -0.640 RESID 77 (I): N 122.609 122.609 120.347 2.262 RESID 77 (I): HA 4.068 4.068 3.977 0.091 RESID 77 (I): C 174.066 174.066 177.401 -3.335 RESID 77 (I): CA 58.676 58.676 63.827 -5.151 RESID 77 (I): CB 36.162 36.162 38.162 -2.000 RESID 77 (I): H 8.308 8.308 8.408 -0.100 RESID 78 (S): N 119.421 119.421 115.481 3.940 RESID 78 (S): HA 4.321 4.321 4.401 -0.080 RESID 78 (S): C 171.879 171.879 174.575 -2.696 RESID 78 (S): CA 55.419 55.419 59.340 -3.921 RESID 78 (S): CB 61.322 61.322 63.660 -2.338 RESID 78 (S): H 8.311 8.311 8.040 0.271 RESID 79 (N): N 121.025 121.025 118.982 2.043 RESID 79 (N): HA 4.654 4.654 4.522 0.132 RESID 79 (N): C 172.903 172.903 173.736 -0.833 RESID 79 (N): CA 50.767 50.767 54.490 -3.723 RESID 79 (N): CB 36.421 36.421 38.112 -1.691 RESID 79 (N): H 8.368 8.368 8.820 -0.452 N HA C CA CB H RESID 4 (T): -2.524 -0.087 -3.482 -1.858 -2.036 -0.269 RESID 5 (I): -3.717 -0.100 -2.858 -2.281 -2.407 0.826 RESID 6 (S): 0.607 0.090 -2.436 -3.215 -3.387 -0.368 RESID 7 (N): 1.002 0.207 -2.018 -2.016 -1.729 0.199 RESID 8 (E): -1.220 -0.042 -1.868 -2.293 -1.255 0.242 RESID 9 (L): 0.736 -0.146 -1.491 -2.150 -4.087 0.544 RESID 10 (T): -6.573 -0.081 -1.180 -4.876 -1.823 -1.016 RESID 11 (G): 2.351 ----- -2.442 -1.782 ----- 0.016 RESID 12 (E): -0.540 -0.212 -2.686 -1.119 -1.052 -0.314 RESID 13 (I): 1.309 0.411 -2.941 -1.300 -0.597 -0.133 RESID 14 (Y): 0.688 -0.219 -3.995 -2.100 -0.723 0.471 RESID 15 (G): 2.091 ----- -3.101 -1.739 ----- -0.331 RESID 16 (P): ----- 0.138 -1.568 -3.638 1.099 ----- RESID 17 (I): -3.522 0.140 -3.498 -3.524 -1.397 0.674 RESID 18 (E): -3.717 0.385 -1.362 -2.579 -2.091 -0.412 RESID 19 (V): -2.905 0.061 -2.558 -4.149 -0.634 0.896 RESID 20 (S): -4.728 -0.232 -1.999 -1.826 -2.410 -0.684 RESID 21 (E): -3.333 -0.262 -4.620 -2.687 -2.842 -0.379 RESID 22 (D): -5.150 -0.018 -2.647 -3.099 -2.889 0.088 RESID 23 (M): 1.971 -0.547 -2.214 -0.411 -3.429 -0.174 RESID 24 (A): 5.916 -0.188 -0.646 -1.596 -3.309 0.512 RESID 25 (L): 1.884 -0.216 -1.818 -1.855 -2.770 -0.338 RESID 26 (T): -3.744 0.004 -1.802 -2.985 -2.420 0.148 RESID 27 (D): -1.057 0.002 -1.818 -2.060 -2.882 -0.986 RESID 28 (L): 2.124 -0.129 -2.855 -1.891 -3.323 0.130 RESID 29 (I): -0.743 -0.689 -3.333 -0.596 -1.634 -0.119 RESID 30 (A): -2.347 0.141 -1.394 -2.486 -2.726 -0.919 RESID 31 (L): 2.883 0.057 -2.899 -1.423 -2.147 -0.207 RESID 32 (L): -3.699 -0.396 -0.366 -2.816 -3.582 -0.061 RESID 33 (Q): 2.522 0.146 -3.426 -2.330 -2.046 0.138 RESID 34 (A): -1.172 0.029 -1.217 -2.218 -2.248 -0.680 RESID 35 (D): -3.074 0.128 -1.337 -2.476 -1.696 0.001 RESID 36 (C): -3.407 0.669 -3.390 -4.171 -1.714 0.288 RESID 37 (G): 0.547 ----- -2.892 -1.095 ----- 0.385 RESID 38 (F): -2.754 0.100 -3.222 -2.341 -1.478 -0.783 RESID 39 (D): 4.460 -0.080 -2.511 -4.077 -2.069 1.544 RESID 40 (K): 0.019 0.016 -3.688 -3.077 -1.861 1.000 RESID 41 (T): -0.915 0.011 -1.558 -3.270 -2.304 0.786 RESID 42 (K): -2.248 -0.232 -0.307 -2.085 0.752 -0.378 RESID 43 (H): 1.675 0.380 -2.074 -4.137 0.697 0.227 RESID 44 (D): -2.055 -0.092 -2.976 -2.433 -0.240 0.068 RESID 45 (L): -2.819 -0.485 -3.111 -2.643 -1.140 0.380 RESID 46 (Y): -3.576 0.346 -0.908 -2.142 -0.459 0.381 RESID 47 (Y): -4.476 0.081 -1.600 -2.788 -2.926 0.712 RESID 48 (N): 2.806 -0.170 -3.375 -2.992 -3.277 0.234 RESID 49 (M): -6.202 -0.434 -1.239 -1.377 -4.905 0.361 RESID 50 (D): 1.843 0.451 -3.567 -3.663 -0.343 0.182 RESID 51 (I): 1.333 -0.565 -2.201 -2.860 -1.121 0.952 RESID 52 (L): -0.032 0.017 -3.218 -2.921 -1.569 0.798 RESID 53 (D): 7.346 -0.297 -2.065 -2.583 -2.471 0.473 RESID 54 (S): 5.957 -0.080 -4.500 -3.945 -2.082 -0.107 RESID 55 (N): -1.346 -0.028 -2.912 -3.396 -2.254 0.611 RESID 56 (R): -1.444 -0.312 -1.894 -1.501 -0.030 -0.941 RESID 57 (T): -4.077 0.309 -2.489 -3.356 -1.322 0.183 RESID 58 (Q): -1.339 -0.247 -1.033 1.373 -3.333 0.484 RESID 59 (S): 1.137 0.480 -3.713 -4.050 -1.046 -0.043 RESID 60 (L): -3.299 -0.154 -1.411 -3.823 -3.889 -0.625 RESID 61 (K): 3.703 -0.178 -1.409 -1.976 -1.022 -0.294 RESID 62 (E): -2.035 -0.369 -2.372 -2.083 -2.104 0.207 RESID 63 (L): -1.148 -0.186 -3.129 -3.484 -2.863 -0.657 RESID 64 (G): 0.349 ----- -1.660 -0.780 ----- -0.345 RESID 65 (L): -1.664 -0.701 -0.401 -2.191 -3.581 0.140 RESID 66 (K): 5.021 -0.147 -1.936 -2.618 -1.238 1.118 RESID 67 (T): -0.730 0.283 -2.719 -2.472 -2.033 -0.386 RESID 68 (D): 0.169 -0.573 -2.299 1.053 -11.017 -0.423 RESID 69 (D): 3.020 0.012 -2.468 -2.194 -0.397 0.321 RESID 70 (L): 6.646 0.317 -1.152 -2.268 -0.247 0.581 RESID 71 (L): 2.619 -0.461 -3.515 -1.288 -2.281 0.336 RESID 72 (L): -0.105 0.063 -2.401 -3.131 -2.959 -0.113 RESID 73 (I): -2.740 0.427 -1.423 -0.542 1.607 -0.109 RESID 74 (R): -3.973 0.147 -2.199 -2.686 -1.088 -0.149 RESID 75 (G): -1.953 ----- -1.062 -1.939 ----- 0.238 RESID 76 (K): 3.824 0.057 -3.107 -1.997 -0.303 -0.640 RESID 77 (I): 2.262 0.091 -3.335 -5.151 -2.000 -0.100 RESID 78 (S): 3.940 -0.080 -2.696 -3.921 -2.338 0.271 RESID 79 (N): 2.043 0.132 -0.833 -3.723 -1.691 -0.452 DATA CS_STAT_INFO N RMS: 3.088 ppm Count: 76 Average Difference: 0.289 +/- 3.095 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 82 Average Difference: 0.048 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 2.501 ppm Count: 77 Average Difference: 2.306 +/- 0.974 ppm DATA CS_STAT_INFO CA RMS: 2.699 ppm Count: 77 Average Difference: 2.443 +/- 1.154 ppm DATA CS_STAT_INFO CB RMS: 2.570 ppm Count: 72 Average Difference: 1.983 +/- 1.646 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 76 Average Difference: -0.061 +/- 0.528 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (L): N 124.723 124.723 124.430 0.293 RESID 3 (L): HA 4.781 4.781 5.253 -0.472 RESID 3 (L): C 173.610 173.610 175.667 -2.057 RESID 3 (L): CA 50.999 50.999 53.266 -2.267 RESID 3 (L): CB 43.261 43.261 45.192 -1.931 RESID 3 (L): H 9.107 9.107 8.721 0.386 RESID 4 (T): N 121.335 121.335 124.348 -3.013 RESID 4 (T): HA 4.598 4.598 4.651 -0.053 RESID 4 (T): C 169.982 169.982 173.411 -3.429 RESID 4 (T): CA 60.227 60.227 62.140 -1.913 RESID 4 (T): CB 67.644 67.644 69.831 -2.187 RESID 4 (T): H 8.563 8.563 8.885 -0.322 RESID 5 (I): N 125.043 125.043 127.948 -2.905 RESID 5 (I): HA 5.004 5.004 5.241 -0.237 RESID 5 (I): C 172.638 172.638 175.303 -2.665 RESID 5 (I): CA 56.141 56.141 58.284 -2.143 RESID 5 (I): CB 37.027 37.027 39.527 -2.500 RESID 5 (I): H 8.881 8.881 8.087 0.794 RESID 6 (S): N 120.377 120.377 120.396 -0.019 RESID 6 (S): HA 4.987 4.987 5.101 -0.114 RESID 6 (S): C 170.957 170.957 173.498 -2.541 RESID 6 (S): CA 53.209 53.209 56.261 -3.052 RESID 6 (S): CB 61.763 61.763 65.082 -3.319 RESID 6 (S): H 8.701 8.701 9.328 -0.627 RESID 7 (N): N 125.050 125.050 124.609 0.441 RESID 7 (N): HA 4.933 4.933 4.815 0.118 RESID 7 (N): C 173.357 173.357 175.566 -2.209 RESID 7 (N): CA 49.948 49.948 51.960 -2.012 RESID 7 (N): CB 36.767 36.767 38.967 -2.200 RESID 7 (N): H 8.816 8.816 8.533 0.283 RESID 8 (E): N 124.749 124.749 125.995 -1.246 RESID 8 (E): HA 3.997 3.997 3.990 0.007 RESID 8 (E): C 175.476 175.476 178.172 -2.696 RESID 8 (E): CA 55.884 55.884 58.938 -3.054 RESID 8 (E): CB 28.025 28.025 29.436 -1.411 RESID 8 (E): H 8.798 8.798 8.602 0.196 RESID 9 (L): N 118.513 118.513 117.494 1.019 RESID 9 (L): HA 4.192 4.192 4.555 -0.363 RESID 9 (L): C 177.076 177.076 178.720 -1.644 RESID 9 (L): CA 54.876 54.876 56.925 -2.050 RESID 9 (L): CB 38.324 38.324 42.514 -4.190 RESID 9 (L): H 8.427 8.427 8.148 0.279 RESID 10 (T): N 105.721 105.721 108.525 -2.804 RESID 10 (T): HA 4.290 4.290 4.371 -0.081 RESID 10 (T): C 174.195 174.195 175.850 -1.655 RESID 10 (T): CA 58.581 58.581 62.182 -3.602 RESID 10 (T): CB 68.218 68.218 69.950 -1.732 RESID 10 (T): H 7.239 7.239 7.730 -0.491 RESID 11 (G): N 111.431 111.431 109.443 1.988 RESID 11 (G): C 171.627 171.627 174.208 -2.581 RESID 11 (G): CA 43.284 43.284 45.093 -1.809 RESID 11 (G): H 8.235 8.235 8.294 -0.059 RESID 12 (E): N 119.318 119.318 120.667 -1.349 RESID 12 (E): HA 4.084 4.084 4.234 -0.150 RESID 12 (E): C 172.352 172.352 175.179 -2.827 RESID 12 (E): CA 54.097 54.097 55.629 -1.532 RESID 12 (E): CB 29.675 29.675 30.362 -0.687 RESID 12 (E): H 7.531 7.531 7.590 -0.059 RESID 13 (I): N 121.703 121.703 119.744 1.959 RESID 13 (I): HA 4.742 4.742 4.491 0.251 RESID 13 (I): C 172.686 172.686 175.850 -3.164 RESID 13 (I): CA 57.203 57.203 58.446 -1.243 RESID 13 (I): CB 37.459 37.459 38.556 -1.097 RESID 13 (I): H 8.116 8.116 8.166 -0.050 RESID 14 (Y): N 127.025 127.025 126.095 0.930 RESID 14 (Y): HA 4.657 4.657 4.870 -0.213 RESID 14 (Y): C 172.038 172.038 176.015 -3.977 RESID 14 (Y): CA 54.023 54.023 55.932 -1.909 RESID 14 (Y): CB 39.535 39.535 40.350 -0.815 RESID 14 (Y): H 9.281 9.281 8.840 0.441 RESID 15 (G): N 109.813 109.813 107.467 2.346 RESID 15 (G): C 169.372 169.372 172.471 -3.099 RESID 15 (G): CA 40.829 40.829 42.616 -1.787 RESID 15 (G): H 8.337 8.337 8.598 -0.261 RESID 16 (P): HA 4.579 4.579 4.385 0.194 RESID 16 (P): C 174.200 174.200 175.804 -1.604 RESID 16 (P): CA 59.728 59.728 63.281 -3.553 RESID 16 (P): CB 31.924 31.924 31.362 0.562 RESID 17 (I): N 122.526 122.526 125.996 -3.470 RESID 17 (I): HA 4.262 4.262 4.185 0.077 RESID 17 (I): C 172.081 172.081 175.687 -3.606 RESID 17 (I): CA 57.194 57.194 60.656 -3.462 RESID 17 (I): CB 37.892 37.892 39.562 -1.670 RESID 17 (I): H 9.339 9.339 8.653 0.686 RESID 18 (E): N 125.668 125.668 129.180 -3.512 RESID 18 (E): HA 4.743 4.743 4.410 0.333 RESID 18 (E): C 173.962 173.962 175.402 -1.440 RESID 18 (E): CA 53.597 53.597 56.075 -2.478 RESID 18 (E): CB 27.628 27.628 29.788 -2.160 RESID 18 (E): H 8.373 8.373 8.769 -0.396 RESID 19 (V): N 119.344 119.344 123.155 -3.811 RESID 19 (V): HA 4.535 4.535 4.451 0.084 RESID 19 (V): C 172.450 172.450 175.128 -2.678 RESID 19 (V): CA 56.543 56.543 60.584 -4.041 RESID 19 (V): CB 32.357 32.357 32.925 -0.568 RESID 19 (V): H 8.767 8.767 7.892 0.875 RESID 20 (S): N 115.508 115.508 120.314 -4.806 RESID 20 (S): HA 4.507 4.507 4.774 -0.267 RESID 20 (S): C 173.487 173.487 175.414 -1.927 RESID 20 (S): CA 54.397 54.397 56.370 -1.973 RESID 20 (S): CB 62.022 62.022 65.531 -3.509 RESID 20 (S): H 7.825 7.825 8.513 -0.688 RESID 21 (E): N 122.824 122.824 124.051 -1.227 RESID 21 (E): HA 3.875 3.875 4.119 -0.244 RESID 21 (E): C 172.648 172.648 176.941 -4.293 RESID 21 (E): CA 55.918 55.918 58.672 -2.754 RESID 21 (E): CB 26.648 26.648 29.496 -2.848 RESID 21 (E): H 8.740 8.740 8.984 -0.244 RESID 22 (D): N 114.171 114.171 117.926 -3.755 RESID 22 (D): HA 4.529 4.529 4.586 -0.057 RESID 22 (D): C 173.668 173.668 176.373 -2.705 RESID 22 (D): CA 51.146 51.146 53.459 -2.313 RESID 22 (D): CB 38.584 38.584 40.830 -2.245 RESID 22 (D): H 7.780 7.780 7.784 -0.004 RESID 23 (M): N 121.446 121.446 121.076 0.370 RESID 23 (M): HA 3.928 3.928 4.422 -0.494 RESID 23 (M): C 172.507 172.507 174.872 -2.365 RESID 23 (M): CA 54.455 54.455 54.432 0.023 RESID 23 (M): CB 31.492 31.492 34.109 -2.617 RESID 23 (M): H 7.346 7.346 7.661 -0.315 RESID 24 (A): N 127.857 127.857 122.490 5.367 RESID 24 (A): HA 4.435 4.435 4.578 -0.143 RESID 24 (A): C 177.422 177.422 178.106 -0.684 RESID 24 (A): CA 49.073 49.073 50.797 -1.724 RESID 24 (A): CB 16.789 16.789 19.792 -3.003 RESID 24 (A): H 8.924 8.924 8.423 0.501 RESID 25 (L): N 124.900 124.900 121.456 3.444 RESID 25 (L): HA 3.780 3.780 3.940 -0.160 RESID 25 (L): C 176.449 176.449 177.706 -1.257 RESID 25 (L): CA 55.833 55.833 57.885 -2.052 RESID 25 (L): CB 37.978 37.978 40.836 -2.858 RESID 25 (L): H 8.489 8.489 8.898 -0.409 RESID 26 (T): N 108.420 108.420 112.865 -4.445 RESID 26 (T): HA 3.999 3.999 4.004 -0.005 RESID 26 (T): C 174.844 174.844 176.532 -1.688 RESID 26 (T): CA 63.092 63.092 65.866 -2.774 RESID 26 (T): CB 65.553 65.553 67.973 -2.420 RESID 26 (T): H 8.240 8.240 8.063 0.177 RESID 27 (D): N 121.309 121.309 121.632 -0.323 RESID 27 (D): HA 4.494 4.494 4.513 -0.019 RESID 27 (D): C 176.277 176.277 178.052 -1.775 RESID 27 (D): CA 54.605 54.605 56.732 -2.127 RESID 27 (D): CB 37.978 37.978 40.663 -2.685 RESID 27 (D): H 6.846 6.846 7.543 -0.697 RESID 28 (L): N 123.504 123.504 121.684 1.820 RESID 28 (L): HA 3.995 3.995 4.179 -0.184 RESID 28 (L): C 175.671 175.671 178.618 -2.947 RESID 28 (L): CA 55.497 55.497 58.171 -2.674 RESID 28 (L): CB 38.128 38.128 41.730 -3.602 RESID 28 (L): H 7.662 7.662 7.626 0.036 RESID 29 (I): N 118.569 118.569 119.428 -0.859 RESID 29 (I): HA 3.092 3.092 3.788 -0.696 RESID 29 (I): C 174.892 174.892 178.218 -3.326 RESID 29 (I): CA 62.863 62.863 63.475 -0.612 RESID 29 (I): CB 34.173 34.173 35.759 -1.586 RESID 29 (I): H 8.456 8.456 8.550 -0.094 RESID 30 (A): N 120.577 120.577 122.852 -2.275 RESID 30 (A): HA 4.170 4.170 4.032 0.138 RESID 30 (A): C 178.482 178.482 179.860 -1.378 RESID 30 (A): CA 53.015 53.015 55.496 -2.481 RESID 30 (A): CB 15.318 15.318 18.046 -2.728 RESID 30 (A): H 7.448 7.448 8.334 -0.886 RESID 31 (L): N 121.250 121.250 118.410 2.840 RESID 31 (L): HA 4.087 4.087 4.027 0.060 RESID 31 (L): C 176.253 176.253 179.156 -2.903 RESID 31 (L): CA 55.923 55.923 57.366 -1.443 RESID 31 (L): CB 39.449 39.449 41.553 -2.104 RESID 31 (L): H 7.370 7.370 7.629 -0.259 RESID 32 (L): N 117.774 117.774 120.773 -2.999 RESID 32 (L): HA 3.651 3.651 3.942 -0.291 RESID 32 (L): C 178.783 178.783 178.912 -0.129 RESID 32 (L): CA 54.969 54.969 58.227 -3.258 RESID 32 (L): CB 38.151 38.151 41.608 -3.457 RESID 32 (L): H 8.298 8.298 8.226 0.072 RESID 33 (Q): N 120.632 120.632 118.582 2.050 RESID 33 (Q): HA 4.556 4.556 4.384 0.172 RESID 33 (Q): C 175.089 175.089 178.532 -3.443 RESID 33 (Q): CA 56.277 56.277 58.753 -2.476 RESID 33 (Q): CB 27.081 27.081 28.986 -1.905 RESID 33 (Q): H 8.824 8.824 8.524 0.300 RESID 34 (A): N 120.396 120.396 121.655 -1.259 RESID 34 (A): HA 4.093 4.093 4.057 0.036 RESID 34 (A): C 177.682 177.682 178.846 -1.164 RESID 34 (A): CA 52.550 52.550 54.944 -2.394 RESID 34 (A): CB 16.356 16.356 18.369 -2.013 RESID 34 (A): H 7.426 7.426 8.185 -0.759 RESID 35 (D): N 113.552 113.552 117.088 -3.536 RESID 35 (D): HA 4.714 4.714 4.513 0.201 RESID 35 (D): C 175.930 175.930 177.186 -1.256 RESID 35 (D): CA 53.393 53.393 55.720 -2.327 RESID 35 (D): CB 40.400 40.400 42.596 -2.196 RESID 35 (D): H 8.390 8.390 8.440 -0.050 RESID 36 (C): N 114.183 114.183 118.670 -4.487 RESID 36 (C): HA 4.059 4.059 3.900 0.159 RESID 36 (C): C 172.148 172.148 175.563 -3.415 RESID 36 (C): CA 54.455 54.455 58.944 -4.489 RESID 36 (C): CB 26.994 26.994 29.385 -2.391 RESID 36 (C): H 7.565 7.565 7.390 0.175 RESID 37 (G): N 106.664 106.664 107.388 -0.724 RESID 37 (G): C 172.211 172.211 174.573 -2.362 RESID 37 (G): CA 44.002 44.002 44.902 -0.900 RESID 37 (G): H 7.817 7.817 7.417 0.400 RESID 38 (F): N 119.727 119.727 121.595 -1.868 RESID 38 (F): HA 4.460 4.460 4.364 0.096 RESID 38 (F): C 171.682 171.682 175.045 -3.363 RESID 38 (F): CA 55.712 55.712 58.131 -2.419 RESID 38 (F): CB 38.411 38.411 39.497 -1.086 RESID 38 (F): H 7.271 7.271 8.119 -0.848 RESID 39 (D): N 132.964 132.964 127.082 5.882 RESID 39 (D): HA 4.539 4.539 4.684 -0.145 RESID 39 (D): C 173.724 173.724 175.452 -1.728 RESID 39 (D): CA 49.216 49.216 53.763 -4.547 RESID 39 (D): CB 39.629 39.629 41.780 -2.151 RESID 39 (D): H 10.554 10.554 9.084 1.470 RESID 40 (K): N 124.102 124.102 122.910 1.192 RESID 40 (K): HA 3.860 3.860 3.848 0.012 RESID 40 (K): C 174.524 174.524 177.952 -3.428 RESID 40 (K): CA 55.884 55.884 58.882 -2.998 RESID 40 (K): CB 30.021 30.021 32.084 -2.063 RESID 40 (K): H 8.764 8.764 8.343 0.421 RESID 41 (T): N 109.254 109.254 108.203 1.051 RESID 41 (T): HA 4.130 4.130 4.206 -0.076 RESID 41 (T): C 173.072 173.072 174.590 -1.518 RESID 41 (T): CA 60.987 60.987 63.415 -2.428 RESID 41 (T): CB 66.962 66.962 68.475 -1.513 RESID 41 (T): H 8.403 8.403 8.065 0.338 RESID 42 (K): N 118.219 118.219 119.649 -1.430 RESID 42 (K): HA 4.233 4.233 4.521 -0.288 RESID 42 (K): C 173.383 173.383 173.847 -0.464 RESID 42 (K): CA 53.817 53.817 56.061 -2.244 RESID 42 (K): CB 33.389 33.389 32.286 1.103 RESID 42 (K): H 7.043 7.043 7.957 -0.914 RESID 43 (H): N 121.191 121.191 119.442 1.749 RESID 43 (H): HA 5.377 5.377 5.059 0.318 RESID 43 (H): C 171.059 171.059 172.967 -1.908 RESID 43 (H): CA 51.503 51.503 55.841 -4.338 RESID 43 (H): CB 34.428 34.428 34.085 0.343 RESID 43 (H): H 8.004 8.004 7.945 0.059 RESID 44 (D): N 118.132 118.132 120.713 -2.581 RESID 44 (D): HA 5.114 5.114 5.131 -0.017 RESID 44 (D): C 171.777 171.777 174.207 -2.430 RESID 44 (D): CA 51.116 51.116 53.698 -2.582 RESID 44 (D): CB 44.292 44.292 44.400 -0.108 RESID 44 (D): H 9.023 9.023 9.131 -0.108 RESID 45 (L): N 121.871 121.871 126.157 -4.286 RESID 45 (L): HA 5.158 5.158 5.556 -0.398 RESID 45 (L): C 172.550 172.550 175.592 -3.042 RESID 45 (L): CA 50.728 50.728 53.366 -2.638 RESID 45 (L): CB 42.389 42.389 43.524 -1.135 RESID 45 (L): H 9.024 9.024 8.609 0.415 RESID 46 (Y): N 123.280 123.280 127.661 -4.381 RESID 46 (Y): HA 5.074 5.074 4.897 0.177 RESID 46 (Y): C 173.178 173.178 174.568 -1.390 RESID 46 (Y): CA 54.450 54.450 57.041 -2.591 RESID 46 (Y): CB 39.730 39.730 41.065 -1.335 RESID 46 (Y): H 9.620 9.620 9.217 0.403 RESID 47 (Y): N 119.601 119.601 125.321 -5.720 RESID 47 (Y): HA 4.911 4.911 5.008 -0.097 RESID 47 (Y): C 173.141 173.141 174.811 -1.670 RESID 47 (Y): CA 53.830 53.830 55.884 -2.054 RESID 47 (Y): CB 38.238 38.238 40.216 -1.978 RESID 47 (Y): H 8.710 8.710 8.314 0.396 RESID 48 (N): N 127.212 127.212 126.347 0.865 RESID 48 (N): HA 3.865 3.865 4.098 -0.233 RESID 48 (N): C 171.951 171.951 175.109 -3.158 RESID 48 (N): CA 52.395 52.395 55.251 -2.856 RESID 48 (N): CB 34.000 34.000 36.815 -2.815 RESID 48 (N): H 9.140 9.140 8.613 0.527 RESID 49 (M): N 113.563 113.563 122.177 -8.614 RESID 49 (M): HA 4.222 4.222 4.537 -0.315 RESID 49 (M): C 172.859 172.859 175.188 -2.329 RESID 49 (M): CA 53.597 53.597 54.888 -1.291 RESID 49 (M): CB 28.292 28.292 32.318 -4.026 RESID 49 (M): H 8.422 8.422 7.948 0.474 RESID 50 (D): N 119.979 119.979 117.850 2.129 RESID 50 (D): HA 4.866 4.866 4.429 0.437 RESID 50 (D): C 171.857 171.857 173.680 -1.823 RESID 50 (D): CA 50.991 50.991 54.477 -3.486 RESID 50 (D): CB 40.919 40.919 40.982 -0.063 RESID 50 (D): H 7.934 7.934 7.678 0.256 RESID 51 (I): N 122.114 122.114 120.707 1.407 RESID 51 (I): HA 3.341 3.341 3.847 -0.506 RESID 51 (I): C 174.142 174.142 177.019 -2.877 RESID 51 (I): CA 59.141 59.141 61.921 -2.780 RESID 51 (I): CB 36.249 36.249 37.417 -1.168 RESID 51 (I): H 8.119 8.119 7.176 0.943 RESID 52 (L): N 128.708 128.708 127.418 1.290 RESID 52 (L): HA 4.292 4.292 4.196 0.096 RESID 52 (L): C 172.838 172.838 177.052 -4.214 RESID 52 (L): CA 51.271 51.271 55.305 -4.034 RESID 52 (L): CB 39.708 39.708 41.194 -1.486 RESID 52 (L): H 8.753 8.753 7.993 0.760 RESID 53 (D): N 123.380 123.380 117.526 5.854 RESID 53 (D): HA 4.566 4.566 4.618 -0.052 RESID 53 (D): C 174.438 174.438 176.674 -2.236 RESID 53 (D): CA 50.650 50.650 53.254 -2.604 RESID 53 (D): CB 39.888 39.888 41.584 -1.696 RESID 53 (D): H 8.604 8.604 8.470 0.134 RESID 54 (S): N 120.108 120.108 111.811 8.297 RESID 54 (S): HA 4.097 4.097 4.318 -0.221 RESID 54 (S): C 171.835 171.835 174.155 -2.320 RESID 54 (S): CA 57.862 57.862 60.325 -2.463 RESID 54 (S): CB 60.725 60.725 63.068 -2.343 RESID 54 (S): H 8.562 8.562 8.441 0.121 RESID 55 (N): N 118.035 118.035 118.372 -0.337 RESID 55 (N): HA 4.570 4.570 4.882 -0.312 RESID 55 (N): C 173.335 173.335 173.955 -0.620 RESID 55 (N): CA 51.620 51.620 52.751 -1.131 RESID 55 (N): CB 36.421 36.421 39.964 -3.543 RESID 55 (N): H 8.557 8.557 7.616 0.941 RESID 56 (R): N 118.952 118.952 118.874 0.078 RESID 56 (R): HA 4.249 4.249 4.212 0.037 RESID 56 (R): C 173.619 173.619 175.467 -1.848 RESID 56 (R): CA 54.295 54.295 56.784 -2.489 RESID 56 (R): CB 29.502 29.502 27.928 1.574 RESID 56 (R): H 7.473 7.473 7.283 0.190 RESID 57 (T): N 115.484 115.484 114.307 1.177 RESID 57 (T): HA 4.694 4.694 4.094 0.600 RESID 57 (T): C 171.238 171.238 173.546 -2.308 RESID 57 (T): CA 59.453 59.453 63.267 -3.814 RESID 57 (T): CB 67.038 67.038 68.612 -1.574 RESID 57 (T): H 7.980 7.980 9.188 -1.208 RESID 58 (Q): N 122.413 122.413 123.339 -0.926 RESID 58 (Q): HA 4.327 4.327 4.539 -0.212 RESID 58 (Q): C 173.576 173.576 174.836 -1.260 RESID 58 (Q): CA 54.335 54.335 54.393 -0.058 RESID 58 (Q): CB 28.205 28.205 29.973 -1.768 RESID 58 (Q): H 8.158 8.158 8.294 -0.136 RESID 59 (S): N 115.282 115.282 113.843 1.439 RESID 59 (S): HA 4.940 4.940 4.389 0.550 RESID 59 (S): C 172.561 172.561 176.050 -3.489 RESID 59 (S): CA 54.247 54.247 58.715 -4.468 RESID 59 (S): CB 63.579 63.579 64.020 -0.441 RESID 59 (S): H 8.397 8.397 8.333 0.064 RESID 60 (L): N 119.021 119.021 121.799 -2.778 RESID 60 (L): HA 3.730 3.730 3.886 -0.156 RESID 60 (L): C 177.271 177.271 178.835 -1.564 RESID 60 (L): CA 55.574 55.574 59.217 -3.643 RESID 60 (L): CB 37.284 37.284 41.074 -3.790 RESID 60 (L): H 8.295 8.295 8.996 -0.701 RESID 61 (K): N 120.430 120.430 118.497 1.933 RESID 61 (K): HA 3.911 3.911 4.085 -0.174 RESID 61 (K): C 176.558 176.558 178.432 -1.874 RESID 61 (K): CA 56.699 56.699 58.565 -1.866 RESID 61 (K): CB 30.281 30.281 31.439 -1.158 RESID 61 (K): H 8.390 8.390 8.401 -0.011 RESID 62 (E): N 116.899 116.899 119.647 -2.748 RESID 62 (E): HA 3.883 3.883 4.224 -0.341 RESID 62 (E): C 175.594 175.594 178.211 -2.617 RESID 62 (E): CA 55.768 55.768 58.084 -2.317 RESID 62 (E): CB 27.686 27.686 29.244 -1.558 RESID 62 (E): H 7.506 7.506 7.893 -0.387 RESID 63 (L): N 116.728 116.728 118.334 -1.606 RESID 63 (L): HA 4.037 4.037 4.290 -0.253 RESID 63 (L): C 174.957 174.957 178.415 -3.458 RESID 63 (L): CA 53.275 53.275 56.722 -3.447 RESID 63 (L): CB 39.622 39.622 42.740 -3.118 RESID 63 (L): H 7.542 7.542 8.515 -0.973 RESID 64 (G): N 105.490 105.490 105.399 0.091 RESID 64 (G): C 172.263 172.263 174.267 -2.004 RESID 64 (G): CA 43.926 43.926 44.728 -0.802 RESID 64 (G): H 7.331 7.331 7.965 -0.634 RESID 65 (L): N 118.610 118.610 120.857 -2.247 RESID 65 (L): HA 4.033 4.033 4.412 -0.379 RESID 65 (L): C 175.966 175.966 176.069 -0.103 RESID 65 (L): CA 53.182 53.182 55.990 -2.808 RESID 65 (L): CB 39.795 39.795 43.137 -3.342 RESID 65 (L): H 7.763 7.763 8.186 -0.423 RESID 66 (K): N 122.013 122.013 117.964 4.049 RESID 66 (K): HA 4.320 4.320 4.445 -0.125 RESID 66 (K): C 174.511 174.511 176.700 -2.189 RESID 66 (K): CA 52.860 52.860 55.875 -3.015 RESID 66 (K): CB 31.405 31.405 32.200 -0.795 RESID 66 (K): H 9.141 9.141 8.023 1.118 RESID 67 (T): N 113.247 113.247 114.529 -1.282 RESID 67 (T): HA 4.692 4.692 4.368 0.324 RESID 67 (T): C 171.600 171.600 174.426 -2.826 RESID 67 (T): CA 62.892 62.892 65.411 -2.519 RESID 67 (T): CB 66.569 66.569 68.615 -2.046 RESID 67 (T): H 8.122 8.122 8.503 -0.381 RESID 68 (D): N 118.696 118.696 117.687 1.009 RESID 68 (D): HA 4.238 4.238 4.711 -0.473 RESID 68 (D): C 172.362 172.362 175.103 -2.741 RESID 68 (D): CA 54.062 54.062 53.669 0.393 RESID 68 (D): CB 30.484 30.484 41.151 -10.667 RESID 68 (D): H 7.467 7.467 8.275 -0.808 RESID 69 (D): N 122.570 122.570 118.134 4.436 RESID 69 (D): HA 4.983 4.983 5.059 -0.076 RESID 69 (D): C 172.151 172.151 174.610 -2.459 RESID 69 (D): CA 50.883 50.883 53.416 -2.533 RESID 69 (D): CB 43.254 43.254 44.082 -0.828 RESID 69 (D): H 8.152 8.152 7.772 0.380 RESID 70 (L): N 122.414 122.414 115.297 7.117 RESID 70 (L): HA 5.298 5.298 5.237 0.061 RESID 70 (L): C 173.191 173.191 174.387 -1.196 RESID 70 (L): CA 51.813 51.813 54.073 -2.260 RESID 70 (L): CB 44.205 44.205 44.535 -0.329 RESID 70 (L): H 8.948 8.948 8.416 0.532 RESID 71 (L): N 123.165 123.165 120.400 2.765 RESID 71 (L): HA 5.074 5.074 5.554 -0.480 RESID 71 (L): C 172.492 172.492 175.629 -3.137 RESID 71 (L): CA 51.077 51.077 52.384 -1.307 RESID 71 (L): CB 43.050 43.050 45.213 -2.163 RESID 71 (L): H 8.612 8.612 8.648 -0.036 RESID 72 (L): N 120.371 120.371 122.866 -2.495 RESID 72 (L): HA 5.354 5.354 5.346 0.008 RESID 72 (L): C 173.773 173.773 176.082 -2.309 RESID 72 (L): CA 50.883 50.883 53.714 -2.831 RESID 72 (L): CB 43.202 43.202 45.526 -2.324 RESID 72 (L): H 8.583 8.583 8.910 -0.327 RESID 73 (I): N 121.847 121.847 127.614 -5.767 RESID 73 (I): HA 4.741 4.741 4.209 0.532 RESID 73 (I): C 172.505 172.505 173.966 -1.461 RESID 73 (I): CA 58.908 58.908 59.616 -0.708 RESID 73 (I): CB 37.719 37.719 35.755 1.964 RESID 73 (I): H 8.878 8.878 9.099 -0.221 RESID 74 (R): N 123.187 123.187 124.767 -1.580 RESID 74 (R): HA 4.611 4.611 4.593 0.018 RESID 74 (R): C 173.314 173.314 175.629 -2.315 RESID 74 (R): CA 51.697 51.697 54.163 -2.466 RESID 74 (R): CB 32.357 32.357 33.830 -1.473 RESID 74 (R): H 8.668 8.668 8.926 -0.258 RESID 75 (G): N 106.772 106.772 108.441 -1.669 RESID 75 (G): C 172.219 172.219 173.507 -1.288 RESID 75 (G): CA 43.060 43.060 44.985 -1.925 RESID 75 (G): H 8.814 8.814 8.021 0.793 RESID 76 (K): N 122.700 122.700 120.368 2.332 RESID 76 (K): HA 4.118 4.118 4.101 0.017 RESID 76 (K): C 174.639 174.639 176.684 -2.045 RESID 76 (K): CA 54.760 54.760 57.088 -2.328 RESID 76 (K): CB 30.973 30.973 31.600 -0.627 RESID 76 (K): H 7.829 7.829 8.424 -0.595 RESID 77 (I): N 122.609 122.609 120.338 2.271 RESID 77 (I): HA 4.068 4.068 4.076 -0.008 RESID 77 (I): C 174.066 174.066 177.877 -3.811 RESID 77 (I): CA 58.676 58.676 63.298 -4.622 RESID 77 (I): CB 36.162 36.162 38.291 -2.128 RESID 77 (I): H 8.308 8.308 8.540 -0.232 RESID 78 (S): N 119.421 119.421 113.310 6.111 RESID 78 (S): HA 4.321 4.321 4.596 -0.275 RESID 78 (S): C 171.879 171.879 174.171 -2.292 RESID 78 (S): CA 55.419 55.419 58.902 -3.483 RESID 78 (S): CB 61.322 61.322 63.495 -2.173 RESID 78 (S): H 8.311 8.311 8.057 0.254 RESID 79 (N): N 121.025 121.025 121.479 -0.454 RESID 79 (N): HA 4.654 4.654 4.818 -0.164 RESID 79 (N): C 172.903 172.903 174.606 -1.703 RESID 79 (N): CA 50.767 50.767 52.849 -2.083 RESID 79 (N): CB 36.421 36.421 36.463 -0.042 RESID 79 (N): H 8.368 8.368 8.505 -0.137 N HA C CA CB H RESID 4 (T): -3.013 -0.053 -3.429 -1.913 -2.187 -0.322 RESID 5 (I): -2.905 -0.237 -2.665 -2.143 -2.500 0.794 RESID 6 (S): -0.019 -0.114 -2.541 -3.052 -3.319 -0.627 RESID 7 (N): 0.441 0.118 -2.209 -2.012 -2.200 0.283 RESID 8 (E): -1.246 0.007 -2.696 -3.054 -1.411 0.196 RESID 9 (L): 1.019 -0.363 -1.644 -2.050 -4.190 0.279 RESID 10 (T): -2.804 -0.081 -1.655 -3.602 -1.732 -0.491 RESID 11 (G): 1.988 ----- -2.581 -1.809 ----- -0.059 RESID 12 (E): -1.349 -0.150 -2.827 -1.532 -0.687 -0.059 RESID 13 (I): 1.959 0.251 -3.164 -1.243 -1.097 -0.050 RESID 14 (Y): 0.930 -0.213 -3.977 -1.909 -0.815 0.441 RESID 15 (G): 2.346 ----- -3.099 -1.787 ----- -0.261 RESID 16 (P): ----- 0.194 -1.604 -3.553 0.562 ----- RESID 17 (I): -3.470 0.077 -3.606 -3.462 -1.670 0.686 RESID 18 (E): -3.512 0.333 -1.440 -2.478 -2.160 -0.396 RESID 19 (V): -3.811 0.084 -2.678 -4.041 -0.568 0.875 RESID 20 (S): -4.806 -0.267 -1.927 -1.973 -3.509 -0.688 RESID 21 (E): -1.227 -0.244 -4.293 -2.754 -2.848 -0.244 RESID 22 (D): -3.755 -0.057 -2.705 -2.313 -2.245 -0.004 RESID 23 (M): 0.370 -0.494 -2.365 0.023 -2.617 -0.315 RESID 24 (A): 5.367 -0.143 -0.684 -1.724 -3.003 0.501 RESID 25 (L): 3.444 -0.160 -1.257 -2.052 -2.858 -0.409 RESID 26 (T): -4.445 -0.005 -1.688 -2.774 -2.420 0.177 RESID 27 (D): -0.323 -0.019 -1.775 -2.127 -2.685 -0.697 RESID 28 (L): 1.820 -0.184 -2.947 -2.674 -3.602 0.036 RESID 29 (I): -0.859 -0.696 -3.326 -0.612 -1.586 -0.094 RESID 30 (A): -2.275 0.138 -1.378 -2.481 -2.728 -0.886 RESID 31 (L): 2.840 0.060 -2.903 -1.443 -2.104 -0.259 RESID 32 (L): -2.999 -0.291 -0.129 -3.258 -3.457 0.072 RESID 33 (Q): 2.050 0.172 -3.443 -2.476 -1.905 0.300 RESID 34 (A): -1.259 0.036 -1.164 -2.394 -2.013 -0.759 RESID 35 (D): -3.536 0.201 -1.256 -2.327 -2.196 -0.050 RESID 36 (C): -4.487 0.159 -3.415 -4.489 -2.391 0.175 RESID 37 (G): -0.724 ----- -2.362 -0.900 ----- 0.400 RESID 38 (F): -1.868 0.096 -3.363 -2.419 -1.086 -0.848 RESID 39 (D): 5.882 -0.145 -1.728 -4.547 -2.151 1.470 RESID 40 (K): 1.192 0.012 -3.428 -2.998 -2.063 0.421 RESID 41 (T): 1.051 -0.076 -1.518 -2.428 -1.513 0.338 RESID 42 (K): -1.430 -0.288 -0.464 -2.244 1.103 -0.914 RESID 43 (H): 1.749 0.318 -1.908 -4.338 0.343 0.059 RESID 44 (D): -2.581 -0.017 -2.430 -2.582 -0.108 -0.108 RESID 45 (L): -4.286 -0.398 -3.042 -2.638 -1.135 0.415 RESID 46 (Y): -4.381 0.177 -1.390 -2.591 -1.335 0.403 RESID 47 (Y): -5.720 -0.097 -1.670 -2.054 -1.978 0.396 RESID 48 (N): 0.865 -0.233 -3.158 -2.856 -2.815 0.527 RESID 49 (M): -8.614 -0.315 -2.329 -1.291 -4.026 0.474 RESID 50 (D): 2.129 0.437 -1.823 -3.486 -0.063 0.256 RESID 51 (I): 1.407 -0.506 -2.877 -2.780 -1.168 0.943 RESID 52 (L): 1.290 0.096 -4.214 -4.034 -1.486 0.760 RESID 53 (D): 5.854 -0.052 -2.236 -2.604 -1.696 0.134 RESID 54 (S): 8.297 -0.221 -2.320 -2.463 -2.343 0.121 RESID 55 (N): -0.337 -0.312 -0.620 -1.131 -3.543 0.941 RESID 56 (R): 0.078 0.037 -1.848 -2.489 1.574 0.190 RESID 57 (T): 1.177 0.600 -2.308 -3.814 -1.574 -1.208 RESID 58 (Q): -0.926 -0.212 -1.260 -0.058 -1.768 -0.136 RESID 59 (S): 1.439 0.550 -3.489 -4.468 -0.441 0.064 RESID 60 (L): -2.778 -0.156 -1.564 -3.643 -3.790 -0.701 RESID 61 (K): 1.933 -0.174 -1.874 -1.866 -1.158 -0.011 RESID 62 (E): -2.748 -0.341 -2.617 -2.317 -1.558 -0.387 RESID 63 (L): -1.606 -0.253 -3.458 -3.447 -3.118 -0.973 RESID 64 (G): 0.091 ----- -2.004 -0.802 ----- -0.634 RESID 65 (L): -2.247 -0.379 -0.103 -2.808 -3.342 -0.423 RESID 66 (K): 4.049 -0.125 -2.189 -3.015 -0.795 1.118 RESID 67 (T): -1.282 0.324 -2.826 -2.519 -2.046 -0.381 RESID 68 (D): 1.009 -0.473 -2.741 0.393 -10.667 -0.808 RESID 69 (D): 4.436 -0.076 -2.459 -2.533 -0.828 0.380 RESID 70 (L): 7.117 0.061 -1.196 -2.260 -0.329 0.532 RESID 71 (L): 2.765 -0.480 -3.137 -1.307 -2.163 -0.036 RESID 72 (L): -2.495 0.008 -2.309 -2.831 -2.324 -0.327 RESID 73 (I): -5.767 0.532 -1.461 -0.708 1.964 -0.221 RESID 74 (R): -1.580 0.018 -2.315 -2.466 -1.473 -0.258 RESID 75 (G): -1.669 ----- -1.288 -1.925 ----- 0.793 RESID 76 (K): 2.332 0.017 -2.045 -2.328 -0.627 -0.595 RESID 77 (I): 2.271 -0.008 -3.811 -4.622 -2.128 -0.232 RESID 78 (S): 6.111 -0.275 -2.292 -3.483 -2.173 0.254 RESID 79 (N): -0.454 -0.164 -1.703 -2.083 -0.042 -0.137 DATA CS_STAT_INFO N RMS: 3.199 ppm Count: 76 Average Difference: 0.213 +/- 3.213 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 82 Average Difference: 0.061 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 2.458 ppm Count: 77 Average Difference: 2.282 +/- 0.919 ppm DATA CS_STAT_INFO CA RMS: 2.645 ppm Count: 77 Average Difference: 2.436 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 2.487 ppm Count: 72 Average Difference: 1.888 +/- 1.631 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 76 Average Difference: -0.008 +/- 0.537 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (L): N 124.723 124.723 117.872 6.851 RESID 3 (L): HA 4.781 4.781 5.150 -0.369 RESID 3 (L): C 173.610 173.610 176.421 -2.811 RESID 3 (L): CA 50.999 50.999 52.954 -1.955 RESID 3 (L): CB 43.261 43.261 44.277 -1.016 RESID 3 (L): H 9.107 9.107 8.348 0.760 RESID 4 (T): N 121.335 121.335 118.167 3.168 RESID 4 (T): HA 4.598 4.598 4.662 -0.064 RESID 4 (T): C 169.982 169.982 173.820 -3.838 RESID 4 (T): CA 60.227 60.227 62.237 -2.010 RESID 4 (T): CB 67.644 67.644 69.430 -1.786 RESID 4 (T): H 8.563 8.563 8.659 -0.096 RESID 5 (I): N 125.043 125.043 129.401 -4.358 RESID 5 (I): HA 5.004 5.004 5.005 -0.001 RESID 5 (I): C 172.638 172.638 175.228 -2.590 RESID 5 (I): CA 56.141 56.141 60.114 -3.973 RESID 5 (I): CB 37.027 37.027 40.262 -3.235 RESID 5 (I): H 8.881 8.881 8.065 0.816 RESID 6 (S): N 120.377 120.377 121.169 -0.792 RESID 6 (S): HA 4.987 4.987 4.879 0.108 RESID 6 (S): C 170.957 170.957 173.222 -2.265 RESID 6 (S): CA 53.209 53.209 56.091 -2.882 RESID 6 (S): CB 61.763 61.763 65.145 -3.382 RESID 6 (S): H 8.701 8.701 9.139 -0.438 RESID 7 (N): N 125.050 125.050 123.608 1.442 RESID 7 (N): HA 4.933 4.933 4.822 0.111 RESID 7 (N): C 173.357 173.357 175.599 -2.242 RESID 7 (N): CA 49.948 49.948 51.997 -2.049 RESID 7 (N): CB 36.767 36.767 38.860 -2.093 RESID 7 (N): H 8.816 8.816 8.603 0.213 RESID 8 (E): N 124.749 124.749 125.969 -1.220 RESID 8 (E): HA 3.997 3.997 4.038 -0.041 RESID 8 (E): C 175.476 175.476 177.264 -1.788 RESID 8 (E): CA 55.884 55.884 58.481 -2.597 RESID 8 (E): CB 28.025 28.025 29.290 -1.265 RESID 8 (E): H 8.798 8.798 8.396 0.402 RESID 9 (L): N 118.513 118.513 117.736 0.777 RESID 9 (L): HA 4.192 4.192 4.339 -0.147 RESID 9 (L): C 177.076 177.076 178.393 -1.317 RESID 9 (L): CA 54.876 54.876 56.842 -1.966 RESID 9 (L): CB 38.324 38.324 42.491 -4.167 RESID 9 (L): H 8.427 8.427 8.085 0.342 RESID 10 (T): N 105.721 105.721 112.265 -6.544 RESID 10 (T): HA 4.290 4.290 4.378 -0.088 RESID 10 (T): C 174.195 174.195 175.287 -1.092 RESID 10 (T): CA 58.581 58.581 63.355 -4.774 RESID 10 (T): CB 68.218 68.218 70.097 -1.879 RESID 10 (T): H 7.239 7.239 8.210 -0.971 RESID 11 (G): N 111.431 111.431 109.252 2.179 RESID 11 (G): C 171.627 171.627 173.991 -2.364 RESID 11 (G): CA 43.284 43.284 45.188 -1.904 RESID 11 (G): H 8.235 8.235 8.110 0.125 RESID 12 (E): N 119.318 119.318 119.677 -0.359 RESID 12 (E): HA 4.084 4.084 4.339 -0.255 RESID 12 (E): C 172.352 172.352 175.058 -2.706 RESID 12 (E): CA 54.097 54.097 55.089 -0.992 RESID 12 (E): CB 29.675 29.675 30.775 -1.100 RESID 12 (E): H 7.531 7.531 7.857 -0.326 RESID 13 (I): N 121.703 121.703 120.099 1.604 RESID 13 (I): HA 4.742 4.742 4.241 0.501 RESID 13 (I): C 172.686 172.686 175.531 -2.845 RESID 13 (I): CA 57.203 57.203 58.603 -1.401 RESID 13 (I): CB 37.459 37.459 38.135 -0.676 RESID 13 (I): H 8.116 8.116 8.250 -0.134 RESID 14 (Y): N 127.025 127.025 126.483 0.542 RESID 14 (Y): HA 4.657 4.657 4.865 -0.208 RESID 14 (Y): C 172.038 172.038 176.027 -3.989 RESID 14 (Y): CA 54.023 54.023 56.002 -1.979 RESID 14 (Y): CB 39.535 39.535 40.327 -0.792 RESID 14 (Y): H 9.281 9.281 8.863 0.418 RESID 15 (G): N 109.813 109.813 108.780 1.033 RESID 15 (G): C 169.372 169.372 173.005 -3.633 RESID 15 (G): CA 40.829 40.829 42.649 -1.820 RESID 15 (G): H 8.337 8.337 8.675 -0.338 RESID 16 (P): HA 4.579 4.579 4.572 0.007 RESID 16 (P): C 174.200 174.200 175.872 -1.672 RESID 16 (P): CA 59.728 59.728 62.988 -3.260 RESID 16 (P): CB 31.924 31.924 31.921 0.003 RESID 17 (I): N 122.526 122.526 125.391 -2.865 RESID 17 (I): HA 4.262 4.262 4.219 0.043 RESID 17 (I): C 172.081 172.081 175.525 -3.444 RESID 17 (I): CA 57.194 57.194 60.210 -3.016 RESID 17 (I): CB 37.892 37.892 40.234 -2.342 RESID 17 (I): H 9.339 9.339 8.302 1.037 RESID 18 (E): N 125.668 125.668 128.896 -3.228 RESID 18 (E): HA 4.743 4.743 4.397 0.346 RESID 18 (E): C 173.962 173.962 175.565 -1.603 RESID 18 (E): CA 53.597 53.597 56.479 -2.882 RESID 18 (E): CB 27.628 27.628 29.922 -2.293 RESID 18 (E): H 8.373 8.373 8.746 -0.373 RESID 19 (V): N 119.344 119.344 122.152 -2.808 RESID 19 (V): HA 4.535 4.535 4.444 0.091 RESID 19 (V): C 172.450 172.450 175.197 -2.747 RESID 19 (V): CA 56.543 56.543 60.776 -4.233 RESID 19 (V): CB 32.357 32.357 32.799 -0.442 RESID 19 (V): H 8.767 8.767 8.002 0.765 RESID 20 (S): N 115.508 115.508 120.977 -5.469 RESID 20 (S): HA 4.507 4.507 4.643 -0.136 RESID 20 (S): C 173.487 173.487 175.602 -2.115 RESID 20 (S): CA 54.397 54.397 56.616 -2.219 RESID 20 (S): CB 62.022 62.022 64.661 -2.639 RESID 20 (S): H 7.825 7.825 8.555 -0.730 RESID 21 (E): N 122.824 122.824 125.852 -3.028 RESID 21 (E): HA 3.875 3.875 4.033 -0.158 RESID 21 (E): C 172.648 172.648 176.647 -3.999 RESID 21 (E): CA 55.918 55.918 59.400 -3.482 RESID 21 (E): CB 26.648 26.648 29.549 -2.901 RESID 21 (E): H 8.740 8.740 8.990 -0.250 RESID 22 (D): N 114.171 114.171 115.180 -1.009 RESID 22 (D): HA 4.529 4.529 4.607 -0.078 RESID 22 (D): C 173.668 173.668 176.258 -2.590 RESID 22 (D): CA 51.146 51.146 53.206 -2.060 RESID 22 (D): CB 38.584 38.584 41.039 -2.455 RESID 22 (D): H 7.780 7.780 7.722 0.058 RESID 23 (M): N 121.446 121.446 120.630 0.816 RESID 23 (M): HA 3.928 3.928 4.348 -0.420 RESID 23 (M): C 172.507 172.507 175.044 -2.537 RESID 23 (M): CA 54.455 54.455 55.552 -1.097 RESID 23 (M): CB 31.492 31.492 33.973 -2.481 RESID 23 (M): H 7.346 7.346 7.878 -0.532 RESID 24 (A): N 127.857 127.857 122.643 5.214 RESID 24 (A): HA 4.435 4.435 4.617 -0.182 RESID 24 (A): C 177.422 177.422 177.925 -0.503 RESID 24 (A): CA 49.073 49.073 50.679 -1.606 RESID 24 (A): CB 16.789 16.789 19.996 -3.207 RESID 24 (A): H 8.924 8.924 8.446 0.478 RESID 25 (L): N 124.900 124.900 122.792 2.108 RESID 25 (L): HA 3.780 3.780 4.094 -0.314 RESID 25 (L): C 176.449 176.449 177.337 -0.888 RESID 25 (L): CA 55.833 55.833 57.579 -1.746 RESID 25 (L): CB 37.978 37.978 40.401 -2.423 RESID 25 (L): H 8.489 8.489 8.825 -0.336 RESID 26 (T): N 108.420 108.420 112.692 -4.272 RESID 26 (T): HA 3.999 3.999 3.968 0.031 RESID 26 (T): C 174.844 174.844 176.419 -1.575 RESID 26 (T): CA 63.092 63.092 66.758 -3.666 RESID 26 (T): CB 65.553 65.553 67.748 -2.195 RESID 26 (T): H 8.240 8.240 8.096 0.144 RESID 27 (D): N 121.309 121.309 121.790 -0.481 RESID 27 (D): HA 4.494 4.494 4.486 0.008 RESID 27 (D): C 176.277 176.277 178.057 -1.780 RESID 27 (D): CA 54.605 54.605 56.890 -2.285 RESID 27 (D): CB 37.978 37.978 40.698 -2.720 RESID 27 (D): H 6.846 6.846 7.569 -0.723 RESID 28 (L): N 123.504 123.504 121.199 2.305 RESID 28 (L): HA 3.995 3.995 4.096 -0.101 RESID 28 (L): C 175.671 175.671 178.372 -2.701 RESID 28 (L): CA 55.497 55.497 57.562 -2.065 RESID 28 (L): CB 38.128 38.128 41.435 -3.307 RESID 28 (L): H 7.662 7.662 7.539 0.123 RESID 29 (I): N 118.569 118.569 119.332 -0.763 RESID 29 (I): HA 3.092 3.092 3.762 -0.670 RESID 29 (I): C 174.892 174.892 178.263 -3.371 RESID 29 (I): CA 62.863 62.863 63.428 -0.565 RESID 29 (I): CB 34.173 34.173 35.836 -1.663 RESID 29 (I): H 8.456 8.456 8.598 -0.142 RESID 30 (A): N 120.577 120.577 122.930 -2.353 RESID 30 (A): HA 4.170 4.170 4.041 0.129 RESID 30 (A): C 178.482 178.482 179.874 -1.392 RESID 30 (A): CA 53.015 53.015 55.494 -2.479 RESID 30 (A): CB 15.318 15.318 18.075 -2.757 RESID 30 (A): H 7.448 7.448 8.356 -0.908 RESID 31 (L): N 121.250 121.250 118.401 2.849 RESID 31 (L): HA 4.087 4.087 4.028 0.059 RESID 31 (L): C 176.253 176.253 179.174 -2.921 RESID 31 (L): CA 55.923 55.923 57.303 -1.380 RESID 31 (L): CB 39.449 39.449 41.539 -2.090 RESID 31 (L): H 7.370 7.370 7.605 -0.235 RESID 32 (L): N 117.774 117.774 121.217 -3.443 RESID 32 (L): HA 3.651 3.651 3.933 -0.282 RESID 32 (L): C 178.783 178.783 178.697 0.086 RESID 32 (L): CA 54.969 54.969 58.267 -3.298 RESID 32 (L): CB 38.151 38.151 41.523 -3.372 RESID 32 (L): H 8.298 8.298 8.392 -0.094 RESID 33 (Q): N 120.632 120.632 118.243 2.389 RESID 33 (Q): HA 4.556 4.556 4.390 0.166 RESID 33 (Q): C 175.089 175.089 178.534 -3.445 RESID 33 (Q): CA 56.277 56.277 58.727 -2.450 RESID 33 (Q): CB 27.081 27.081 28.997 -1.916 RESID 33 (Q): H 8.824 8.824 8.561 0.263 RESID 34 (A): N 120.396 120.396 121.748 -1.352 RESID 34 (A): HA 4.093 4.093 4.046 0.047 RESID 34 (A): C 177.682 177.682 178.972 -1.290 RESID 34 (A): CA 52.550 52.550 54.833 -2.283 RESID 34 (A): CB 16.356 16.356 18.532 -2.176 RESID 34 (A): H 7.426 7.426 8.095 -0.668 RESID 35 (D): N 113.552 113.552 116.876 -3.324 RESID 35 (D): HA 4.714 4.714 4.583 0.131 RESID 35 (D): C 175.930 175.930 176.749 -0.819 RESID 35 (D): CA 53.393 53.393 55.695 -2.302 RESID 35 (D): CB 40.400 40.400 42.161 -1.761 RESID 35 (D): H 8.390 8.390 8.412 -0.022 RESID 36 (C): N 114.183 114.183 116.712 -2.529 RESID 36 (C): HA 4.059 4.059 3.625 0.434 RESID 36 (C): C 172.148 172.148 175.746 -3.598 RESID 36 (C): CA 54.455 54.455 58.928 -4.473 RESID 36 (C): CB 26.994 26.994 28.766 -1.772 RESID 36 (C): H 7.565 7.565 7.363 0.202 RESID 37 (G): N 106.664 106.664 107.171 -0.507 RESID 37 (G): C 172.211 172.211 175.147 -2.936 RESID 37 (G): CA 44.002 44.002 44.959 -0.957 RESID 37 (G): H 7.817 7.817 7.352 0.465 RESID 38 (F): N 119.727 119.727 122.476 -2.749 RESID 38 (F): HA 4.460 4.460 4.360 0.100 RESID 38 (F): C 171.682 171.682 174.813 -3.131 RESID 38 (F): CA 55.712 55.712 58.145 -2.433 RESID 38 (F): CB 38.411 38.411 39.795 -1.385 RESID 38 (F): H 7.271 7.271 8.065 -0.794 RESID 39 (D): N 132.964 132.964 128.245 4.719 RESID 39 (D): HA 4.539 4.539 4.679 -0.140 RESID 39 (D): C 173.724 173.724 176.026 -2.302 RESID 39 (D): CA 49.216 49.216 53.009 -3.793 RESID 39 (D): CB 39.629 39.629 41.559 -1.930 RESID 39 (D): H 10.554 10.554 8.831 1.723 RESID 40 (K): N 124.102 124.102 123.838 0.264 RESID 40 (K): HA 3.860 3.860 3.821 0.039 RESID 40 (K): C 174.524 174.524 178.190 -3.666 RESID 40 (K): CA 55.884 55.884 58.977 -3.093 RESID 40 (K): CB 30.021 30.021 31.892 -1.871 RESID 40 (K): H 8.764 8.764 8.328 0.436 RESID 41 (T): N 109.254 109.254 109.637 -0.383 RESID 41 (T): HA 4.130 4.130 4.114 0.016 RESID 41 (T): C 173.072 173.072 174.489 -1.417 RESID 41 (T): CA 60.987 60.987 64.112 -3.124 RESID 41 (T): CB 66.962 66.962 69.517 -2.555 RESID 41 (T): H 8.403 8.403 7.761 0.642 RESID 42 (K): N 118.219 118.219 119.318 -1.099 RESID 42 (K): HA 4.233 4.233 4.413 -0.180 RESID 42 (K): C 173.383 173.383 173.961 -0.578 RESID 42 (K): CA 53.817 53.817 55.633 -1.815 RESID 42 (K): CB 33.389 33.389 32.078 1.311 RESID 42 (K): H 7.043 7.043 7.482 -0.439 RESID 43 (H): N 121.191 121.191 119.770 1.421 RESID 43 (H): HA 5.377 5.377 4.829 0.548 RESID 43 (H): C 171.059 171.059 173.190 -2.131 RESID 43 (H): CA 51.503 51.503 55.950 -4.447 RESID 43 (H): CB 34.428 34.428 34.011 0.417 RESID 43 (H): H 8.004 8.004 7.814 0.190 RESID 44 (D): N 118.132 118.132 120.371 -2.239 RESID 44 (D): HA 5.114 5.114 5.084 0.030 RESID 44 (D): C 171.777 171.777 174.658 -2.881 RESID 44 (D): CA 51.116 51.116 53.792 -2.676 RESID 44 (D): CB 44.292 44.292 43.748 0.544 RESID 44 (D): H 9.023 9.023 8.879 0.144 RESID 45 (L): N 121.871 121.871 124.040 -2.169 RESID 45 (L): HA 5.158 5.158 5.701 -0.543 RESID 45 (L): C 172.550 172.550 175.426 -2.876 RESID 45 (L): CA 50.728 50.728 53.545 -2.817 RESID 45 (L): CB 42.389 42.389 44.004 -1.615 RESID 45 (L): H 9.024 9.024 8.476 0.548 RESID 46 (Y): N 123.280 123.280 124.963 -1.683 RESID 46 (Y): HA 5.074 5.074 4.853 0.221 RESID 46 (Y): C 173.178 173.178 174.376 -1.198 RESID 46 (Y): CA 54.450 54.450 56.408 -1.958 RESID 46 (Y): CB 39.730 39.730 41.078 -1.348 RESID 46 (Y): H 9.620 9.620 9.008 0.613 RESID 47 (Y): N 119.601 119.601 123.612 -4.011 RESID 47 (Y): HA 4.911 4.911 4.878 0.033 RESID 47 (Y): C 173.141 173.141 174.620 -1.479 RESID 47 (Y): CA 53.830 53.830 56.860 -3.030 RESID 47 (Y): CB 38.238 38.238 40.972 -2.734 RESID 47 (Y): H 8.710 8.710 8.294 0.416 RESID 48 (N): N 127.212 127.212 122.811 4.401 RESID 48 (N): HA 3.865 3.865 4.046 -0.181 RESID 48 (N): C 171.951 171.951 175.025 -3.074 RESID 48 (N): CA 52.395 52.395 55.189 -2.794 RESID 48 (N): CB 34.000 34.000 36.977 -2.977 RESID 48 (N): H 9.140 9.140 8.576 0.564 RESID 49 (M): N 113.563 113.563 119.606 -6.043 RESID 49 (M): HA 4.222 4.222 4.622 -0.400 RESID 49 (M): C 172.859 172.859 174.646 -1.787 RESID 49 (M): CA 53.597 53.597 55.197 -1.600 RESID 49 (M): CB 28.292 28.292 33.395 -5.103 RESID 49 (M): H 8.422 8.422 7.866 0.556 RESID 50 (D): N 119.979 119.979 119.180 0.799 RESID 50 (D): HA 4.866 4.866 4.398 0.468 RESID 50 (D): C 171.857 171.857 174.890 -3.033 RESID 50 (D): CA 50.991 50.991 54.806 -3.815 RESID 50 (D): CB 40.919 40.919 40.693 0.226 RESID 50 (D): H 7.934 7.934 8.031 -0.097 RESID 51 (I): N 122.114 122.114 120.126 1.988 RESID 51 (I): HA 3.341 3.341 3.867 -0.526 RESID 51 (I): C 174.142 174.142 177.007 -2.865 RESID 51 (I): CA 59.141 59.141 62.179 -3.038 RESID 51 (I): CB 36.249 36.249 37.552 -1.303 RESID 51 (I): H 8.119 8.119 7.450 0.669 RESID 52 (L): N 128.708 128.708 126.131 2.577 RESID 52 (L): HA 4.292 4.292 4.206 0.086 RESID 52 (L): C 172.838 172.838 177.417 -4.579 RESID 52 (L): CA 51.271 51.271 55.484 -4.213 RESID 52 (L): CB 39.708 39.708 41.556 -1.848 RESID 52 (L): H 8.753 8.753 7.764 0.989 RESID 53 (D): N 123.380 123.380 119.163 4.217 RESID 53 (D): HA 4.566 4.566 4.595 -0.029 RESID 53 (D): C 174.438 174.438 175.963 -1.525 RESID 53 (D): CA 50.650 50.650 54.949 -4.299 RESID 53 (D): CB 39.888 39.888 41.633 -1.745 RESID 53 (D): H 8.604 8.604 8.411 0.193 RESID 54 (S): N 120.108 120.108 111.904 8.204 RESID 54 (S): HA 4.097 4.097 4.320 -0.223 RESID 54 (S): C 171.835 171.835 174.183 -2.348 RESID 54 (S): CA 57.862 57.862 59.771 -1.909 RESID 54 (S): CB 60.725 60.725 63.235 -2.510 RESID 54 (S): H 8.562 8.562 8.454 0.108 RESID 55 (N): N 118.035 118.035 116.304 1.731 RESID 55 (N): HA 4.570 4.570 4.792 -0.222 RESID 55 (N): C 173.335 173.335 175.177 -1.842 RESID 55 (N): CA 51.620 51.620 53.158 -1.538 RESID 55 (N): CB 36.421 36.421 38.820 -2.399 RESID 55 (N): H 8.557 8.557 7.785 0.772 RESID 56 (R): N 118.952 118.952 116.295 2.657 RESID 56 (R): HA 4.249 4.249 4.182 0.067 RESID 56 (R): C 173.619 173.619 175.407 -1.788 RESID 56 (R): CA 54.295 54.295 57.282 -2.987 RESID 56 (R): CB 29.502 29.502 27.338 2.164 RESID 56 (R): H 7.473 7.473 8.466 -0.993 RESID 57 (T): N 115.484 115.484 114.908 0.576 RESID 57 (T): HA 4.694 4.694 4.439 0.255 RESID 57 (T): C 171.238 171.238 173.363 -2.125 RESID 57 (T): CA 59.453 59.453 62.124 -2.671 RESID 57 (T): CB 67.038 67.038 69.318 -2.280 RESID 57 (T): H 7.980 7.980 8.258 -0.278 RESID 58 (Q): N 122.413 122.413 119.977 2.436 RESID 58 (Q): HA 4.327 4.327 4.804 -0.477 RESID 58 (Q): C 173.576 173.576 174.680 -1.104 RESID 58 (Q): CA 54.335 54.335 53.317 1.018 RESID 58 (Q): CB 28.205 28.205 30.880 -2.675 RESID 58 (Q): H 8.158 8.158 7.655 0.503 RESID 59 (S): N 115.282 115.282 118.788 -3.506 RESID 59 (S): HA 4.940 4.940 4.374 0.566 RESID 59 (S): C 172.561 172.561 176.088 -3.527 RESID 59 (S): CA 54.247 54.247 58.047 -3.800 RESID 59 (S): CB 63.579 63.579 64.173 -0.594 RESID 59 (S): H 8.397 8.397 9.391 -0.994 RESID 60 (L): N 119.021 119.021 122.071 -3.050 RESID 60 (L): HA 3.730 3.730 3.855 -0.125 RESID 60 (L): C 177.271 177.271 178.839 -1.568 RESID 60 (L): CA 55.574 55.574 59.670 -4.096 RESID 60 (L): CB 37.284 37.284 41.004 -3.720 RESID 60 (L): H 8.295 8.295 8.895 -0.600 RESID 61 (K): N 120.430 120.430 118.726 1.704 RESID 61 (K): HA 3.911 3.911 4.084 -0.173 RESID 61 (K): C 176.558 176.558 178.280 -1.722 RESID 61 (K): CA 56.699 56.699 58.386 -1.687 RESID 61 (K): CB 30.281 30.281 31.461 -1.180 RESID 61 (K): H 8.390 8.390 8.690 -0.300 RESID 62 (E): N 116.899 116.899 119.924 -3.025 RESID 62 (E): HA 3.883 3.883 4.206 -0.323 RESID 62 (E): C 175.594 175.594 178.224 -2.630 RESID 62 (E): CA 55.768 55.768 58.135 -2.366 RESID 62 (E): CB 27.686 27.686 29.210 -1.524 RESID 62 (E): H 7.506 7.506 7.838 -0.332 RESID 63 (L): N 116.728 116.728 117.674 -0.946 RESID 63 (L): HA 4.037 4.037 4.189 -0.152 RESID 63 (L): C 174.957 174.957 178.260 -3.303 RESID 63 (L): CA 53.275 53.275 56.831 -3.556 RESID 63 (L): CB 39.622 39.622 42.530 -2.908 RESID 63 (L): H 7.542 7.542 8.305 -0.763 RESID 64 (G): N 105.490 105.490 105.089 0.401 RESID 64 (G): C 172.263 172.263 174.654 -2.391 RESID 64 (G): CA 43.926 43.926 44.513 -0.587 RESID 64 (G): H 7.331 7.331 7.946 -0.615 RESID 65 (L): N 118.610 118.610 121.430 -2.820 RESID 65 (L): HA 4.033 4.033 4.533 -0.500 RESID 65 (L): C 175.966 175.966 175.990 -0.024 RESID 65 (L): CA 53.182 53.182 55.667 -2.485 RESID 65 (L): CB 39.795 39.795 43.536 -3.741 RESID 65 (L): H 7.763 7.763 8.326 -0.564 RESID 66 (K): N 122.013 122.013 116.666 5.347 RESID 66 (K): HA 4.320 4.320 4.496 -0.176 RESID 66 (K): C 174.511 174.511 176.846 -2.335 RESID 66 (K): CA 52.860 52.860 55.201 -2.341 RESID 66 (K): CB 31.405 31.405 32.664 -1.259 RESID 66 (K): H 9.141 9.141 8.440 0.701 RESID 67 (T): N 113.247 113.247 113.998 -0.751 RESID 67 (T): HA 4.692 4.692 4.255 0.437 RESID 67 (T): C 171.600 171.600 174.477 -2.877 RESID 67 (T): CA 62.892 62.892 65.110 -2.218 RESID 67 (T): CB 66.569 66.569 68.698 -2.129 RESID 67 (T): H 8.122 8.122 8.478 -0.356 RESID 68 (D): N 118.696 118.696 117.191 1.505 RESID 68 (D): HA 4.238 4.238 4.750 -0.512 RESID 68 (D): C 172.362 172.362 174.971 -2.609 RESID 68 (D): CA 54.062 54.062 52.395 1.667 RESID 68 (D): CB 30.484 30.484 40.904 -10.420 RESID 68 (D): H 7.467 7.467 7.967 -0.500 RESID 69 (D): N 122.570 122.570 119.097 3.473 RESID 69 (D): HA 4.983 4.983 4.687 0.296 RESID 69 (D): C 172.151 172.151 175.425 -3.274 RESID 69 (D): CA 50.883 50.883 52.614 -1.732 RESID 69 (D): CB 43.254 43.254 42.089 1.165 RESID 69 (D): H 8.152 8.152 7.716 0.436 RESID 70 (L): N 122.414 122.414 113.516 8.898 RESID 70 (L): HA 5.298 5.298 5.103 0.195 RESID 70 (L): C 173.191 173.191 174.718 -1.527 RESID 70 (L): CA 51.813 51.813 54.180 -2.367 RESID 70 (L): CB 44.205 44.205 44.953 -0.748 RESID 70 (L): H 8.948 8.948 8.276 0.672 RESID 71 (L): N 123.165 123.165 114.414 8.751 RESID 71 (L): HA 5.074 5.074 5.521 -0.447 RESID 71 (L): C 172.492 172.492 174.748 -2.256 RESID 71 (L): CA 51.077 51.077 53.657 -2.580 RESID 71 (L): CB 43.050 43.050 45.372 -2.322 RESID 71 (L): H 8.612 8.612 8.229 0.383 RESID 72 (L): N 120.371 120.371 118.960 1.411 RESID 72 (L): HA 5.354 5.354 5.364 -0.010 RESID 72 (L): C 173.773 173.773 176.171 -2.398 RESID 72 (L): CA 50.883 50.883 53.760 -2.877 RESID 72 (L): CB 43.202 43.202 46.291 -3.089 RESID 72 (L): H 8.583 8.583 8.652 -0.069 RESID 73 (I): N 121.847 121.847 124.378 -2.531 RESID 73 (I): HA 4.741 4.741 4.310 0.431 RESID 73 (I): C 172.505 172.505 173.829 -1.324 RESID 73 (I): CA 58.908 58.908 59.331 -0.423 RESID 73 (I): CB 37.719 37.719 36.361 1.358 RESID 73 (I): H 8.878 8.878 9.039 -0.161 RESID 74 (R): N 123.187 123.187 128.221 -5.034 RESID 74 (R): HA 4.611 4.611 4.601 0.010 RESID 74 (R): C 173.314 173.314 174.636 -1.322 RESID 74 (R): CA 51.697 51.697 54.203 -2.506 RESID 74 (R): CB 32.357 32.357 33.629 -1.272 RESID 74 (R): H 8.668 8.668 8.792 -0.124 RESID 75 (G): N 106.772 106.772 109.122 -2.350 RESID 75 (G): C 172.219 172.219 173.768 -1.549 RESID 75 (G): CA 43.060 43.060 45.115 -2.055 RESID 75 (G): H 8.814 8.814 8.467 0.347 RESID 76 (K): N 122.700 122.700 123.888 -1.188 RESID 76 (K): HA 4.118 4.118 3.950 0.168 RESID 76 (K): C 174.639 174.639 177.001 -2.362 RESID 76 (K): CA 54.760 54.760 56.530 -1.770 RESID 76 (K): CB 30.973 30.973 29.287 1.686 RESID 76 (K): H 7.829 7.829 8.408 -0.579 RESID 77 (I): N 122.609 122.609 115.203 7.406 RESID 77 (I): HA 4.068 4.068 3.854 0.214 RESID 77 (I): C 174.066 174.066 177.643 -3.577 RESID 77 (I): CA 58.676 58.676 62.692 -4.016 RESID 77 (I): CB 36.162 36.162 36.633 -0.471 RESID 77 (I): H 8.308 8.308 8.248 0.060 RESID 78 (S): N 119.421 119.421 114.688 4.733 RESID 78 (S): HA 4.321 4.321 4.244 0.077 RESID 78 (S): C 171.879 171.879 175.232 -3.353 RESID 78 (S): CA 55.419 55.419 60.383 -4.964 RESID 78 (S): CB 61.322 61.322 63.571 -2.249 RESID 78 (S): H 8.311 8.311 8.142 0.169 RESID 79 (N): N 121.025 121.025 119.182 1.843 RESID 79 (N): HA 4.654 4.654 4.871 -0.217 RESID 79 (N): C 172.903 172.903 173.378 -0.475 RESID 79 (N): CA 50.767 50.767 53.319 -2.552 RESID 79 (N): CB 36.421 36.421 39.034 -2.613 RESID 79 (N): H 8.368 8.368 8.108 0.260 N HA C CA CB H RESID 4 (T): 3.168 -0.064 -3.838 -2.010 -1.786 -0.096 RESID 5 (I): -4.358 -0.001 -2.590 -3.973 -3.235 0.816 RESID 6 (S): -0.792 0.108 -2.265 -2.882 -3.382 -0.438 RESID 7 (N): 1.442 0.111 -2.242 -2.049 -2.093 0.213 RESID 8 (E): -1.220 -0.041 -1.788 -2.597 -1.265 0.402 RESID 9 (L): 0.777 -0.147 -1.317 -1.966 -4.167 0.342 RESID 10 (T): -6.544 -0.088 -1.092 -4.774 -1.879 -0.971 RESID 11 (G): 2.179 ----- -2.364 -1.904 ----- 0.125 RESID 12 (E): -0.359 -0.255 -2.706 -0.992 -1.100 -0.326 RESID 13 (I): 1.604 0.501 -2.845 -1.401 -0.676 -0.134 RESID 14 (Y): 0.542 -0.208 -3.989 -1.979 -0.792 0.418 RESID 15 (G): 1.033 ----- -3.633 -1.820 ----- -0.338 RESID 16 (P): ----- 0.007 -1.672 -3.260 0.003 ----- RESID 17 (I): -2.865 0.043 -3.444 -3.016 -2.342 1.037 RESID 18 (E): -3.228 0.346 -1.603 -2.882 -2.293 -0.373 RESID 19 (V): -2.808 0.091 -2.747 -4.233 -0.442 0.765 RESID 20 (S): -5.469 -0.136 -2.115 -2.219 -2.639 -0.730 RESID 21 (E): -3.028 -0.158 -3.999 -3.482 -2.901 -0.250 RESID 22 (D): -1.009 -0.078 -2.590 -2.060 -2.455 0.058 RESID 23 (M): 0.816 -0.420 -2.537 -1.097 -2.481 -0.532 RESID 24 (A): 5.214 -0.182 -0.503 -1.606 -3.207 0.478 RESID 25 (L): 2.108 -0.314 -0.888 -1.746 -2.423 -0.336 RESID 26 (T): -4.272 0.031 -1.575 -3.666 -2.195 0.144 RESID 27 (D): -0.481 0.008 -1.780 -2.285 -2.720 -0.723 RESID 28 (L): 2.305 -0.101 -2.701 -2.065 -3.307 0.123 RESID 29 (I): -0.763 -0.670 -3.371 -0.565 -1.663 -0.142 RESID 30 (A): -2.353 0.129 -1.392 -2.479 -2.757 -0.908 RESID 31 (L): 2.849 0.059 -2.921 -1.380 -2.090 -0.235 RESID 32 (L): -3.443 -0.282 0.086 -3.298 -3.372 -0.094 RESID 33 (Q): 2.389 0.166 -3.445 -2.450 -1.916 0.263 RESID 34 (A): -1.352 0.047 -1.290 -2.283 -2.176 -0.668 RESID 35 (D): -3.324 0.131 -0.819 -2.302 -1.761 -0.022 RESID 36 (C): -2.529 0.434 -3.598 -4.473 -1.772 0.202 RESID 37 (G): -0.507 ----- -2.936 -0.957 ----- 0.465 RESID 38 (F): -2.749 0.100 -3.131 -2.433 -1.385 -0.794 RESID 39 (D): 4.719 -0.140 -2.302 -3.793 -1.930 1.723 RESID 40 (K): 0.264 0.039 -3.666 -3.093 -1.871 0.436 RESID 41 (T): -0.383 0.016 -1.417 -3.124 -2.555 0.642 RESID 42 (K): -1.099 -0.180 -0.578 -1.815 1.311 -0.439 RESID 43 (H): 1.421 0.548 -2.131 -4.447 0.417 0.190 RESID 44 (D): -2.239 0.030 -2.881 -2.676 0.544 0.144 RESID 45 (L): -2.169 -0.543 -2.876 -2.817 -1.615 0.548 RESID 46 (Y): -1.683 0.221 -1.198 -1.958 -1.348 0.613 RESID 47 (Y): -4.011 0.033 -1.479 -3.030 -2.734 0.416 RESID 48 (N): 4.401 -0.181 -3.074 -2.794 -2.977 0.564 RESID 49 (M): -6.043 -0.400 -1.787 -1.600 -5.103 0.556 RESID 50 (D): 0.799 0.468 -3.033 -3.815 0.226 -0.097 RESID 51 (I): 1.988 -0.526 -2.865 -3.038 -1.303 0.669 RESID 52 (L): 2.577 0.086 -4.579 -4.213 -1.848 0.989 RESID 53 (D): 4.217 -0.029 -1.525 -4.299 -1.745 0.193 RESID 54 (S): 8.204 -0.223 -2.348 -1.909 -2.510 0.108 RESID 55 (N): 1.731 -0.222 -1.842 -1.538 -2.399 0.772 RESID 56 (R): 2.657 0.067 -1.788 -2.987 2.164 -0.993 RESID 57 (T): 0.576 0.255 -2.125 -2.671 -2.280 -0.278 RESID 58 (Q): 2.436 -0.477 -1.104 1.018 -2.675 0.503 RESID 59 (S): -3.506 0.566 -3.527 -3.800 -0.594 -0.994 RESID 60 (L): -3.050 -0.125 -1.568 -4.096 -3.720 -0.600 RESID 61 (K): 1.704 -0.173 -1.722 -1.687 -1.180 -0.300 RESID 62 (E): -3.025 -0.323 -2.630 -2.366 -1.524 -0.332 RESID 63 (L): -0.946 -0.152 -3.303 -3.556 -2.908 -0.763 RESID 64 (G): 0.401 ----- -2.391 -0.587 ----- -0.615 RESID 65 (L): -2.820 -0.500 -0.024 -2.485 -3.741 -0.564 RESID 66 (K): 5.347 -0.176 -2.335 -2.341 -1.259 0.701 RESID 67 (T): -0.751 0.437 -2.877 -2.218 -2.129 -0.356 RESID 68 (D): 1.505 -0.512 -2.609 1.667 -10.420 -0.500 RESID 69 (D): 3.473 0.296 -3.274 -1.732 1.165 0.436 RESID 70 (L): 8.898 0.195 -1.527 -2.367 -0.748 0.672 RESID 71 (L): 8.751 -0.447 -2.256 -2.580 -2.322 0.383 RESID 72 (L): 1.411 -0.010 -2.398 -2.877 -3.089 -0.069 RESID 73 (I): -2.531 0.431 -1.324 -0.423 1.358 -0.161 RESID 74 (R): -5.034 0.010 -1.322 -2.506 -1.272 -0.124 RESID 75 (G): -2.350 ----- -1.549 -2.055 ----- 0.347 RESID 76 (K): -1.188 0.168 -2.362 -1.770 1.686 -0.579 RESID 77 (I): 7.406 0.214 -3.577 -4.016 -0.471 0.060 RESID 78 (S): 4.733 0.077 -3.353 -4.964 -2.249 0.169 RESID 79 (N): 1.843 -0.217 -0.475 -2.552 -2.613 0.260 DATA CS_STAT_INFO N RMS: 3.441 ppm Count: 76 Average Difference: -0.243 +/- 3.456 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 82 Average Difference: 0.044 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 2.481 ppm Count: 77 Average Difference: 2.279 +/- 0.989 ppm DATA CS_STAT_INFO CA RMS: 2.740 ppm Count: 77 Average Difference: 2.473 +/- 1.186 ppm DATA CS_STAT_INFO CB RMS: 2.544 ppm Count: 72 Average Difference: 1.888 +/- 1.718 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 76 Average Difference: -0.037 +/- 0.550 ppm