For BMRB entry 19893: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.352 4.352 4.456 -0.104 RESID 8 (P): C 176.467 176.467 175.336 1.131 RESID 8 (P): CA 63.363 63.363 63.520 -0.157 RESID 8 (P): CB 32.389 32.389 31.036 1.353 RESID 9 (A): N 124.419 124.419 119.934 4.485 RESID 9 (A): HA 4.407 4.407 4.947 -0.540 RESID 9 (A): C 177.826 177.826 176.084 1.742 RESID 9 (A): CA 52.552 52.552 50.951 1.601 RESID 9 (A): CB 19.854 19.854 22.571 -2.717 RESID 9 (A): H 8.301 8.301 7.349 0.952 RESID 10 (V): N 120.778 120.778 120.437 0.341 RESID 10 (V): HA 4.159 4.159 4.297 -0.138 RESID 10 (V): C 175.233 175.233 174.595 0.638 RESID 10 (V): CA 62.133 62.133 61.641 0.492 RESID 10 (V): CB 33.820 33.820 35.280 -1.460 RESID 10 (V): H 8.095 8.095 9.070 -0.975 RESID 11 (D): N 125.133 125.133 127.496 -2.363 RESID 11 (D): HA 5.032 5.032 4.997 0.035 RESID 11 (D): C 176.892 176.892 175.298 1.594 RESID 11 (D): CA 54.593 54.593 52.985 1.608 RESID 11 (D): CB 42.662 42.662 42.388 0.274 RESID 11 (D): H 8.285 8.285 8.527 -0.242 RESID 12 (V): N 124.553 124.553 124.317 0.236 RESID 12 (V): HA 4.125 4.125 4.119 0.006 RESID 12 (V): C 175.226 175.226 173.645 1.581 RESID 12 (V): CA 62.622 62.622 60.050 2.572 RESID 12 (V): CB 33.328 33.328 34.785 -1.457 RESID 12 (V): H 8.615 8.615 8.365 0.250 RESID 13 (E): N 130.776 130.776 124.516 6.260 RESID 13 (E): HA 5.091 5.091 4.837 0.254 RESID 13 (E): C 175.853 175.853 174.542 1.311 RESID 13 (E): CA 56.269 56.269 55.632 0.637 RESID 13 (E): CB 31.636 31.636 31.857 -0.221 RESID 13 (E): H 8.796 8.796 8.231 0.565 RESID 14 (I): N 128.969 128.969 123.322 5.647 RESID 14 (I): HA 4.373 4.373 4.404 -0.031 RESID 14 (I): C 174.048 174.048 173.744 0.304 RESID 14 (I): CA 58.779 58.779 59.388 -0.609 RESID 14 (I): CB 41.986 41.986 41.352 0.634 RESID 14 (I): H 8.602 8.602 9.005 -0.403 RESID 15 (H): N 124.354 124.354 123.959 0.395 RESID 15 (H): HA 5.254 5.254 4.890 0.364 RESID 15 (H): C 174.830 174.830 173.802 1.028 RESID 15 (H): CA 54.387 54.387 53.544 0.843 RESID 15 (H): CB 30.504 30.504 31.618 -1.114 RESID 15 (H): H 8.926 8.926 8.729 0.197 RESID 16 (F): N 117.887 117.887 126.064 -8.177 RESID 16 (F): HA 5.601 5.601 4.930 0.671 RESID 16 (F): CA 51.560 51.560 53.537 -1.977 RESID 16 (F): CB 42.990 42.990 41.023 1.967 RESID 16 (F): H 8.758 8.758 9.001 -0.243 RESID 17 (P): HA 4.759 4.759 4.985 -0.226 RESID 17 (P): C 178.833 178.833 176.460 2.373 RESID 17 (P): CA 63.058 63.058 62.129 0.929 RESID 17 (P): CB 31.960 31.960 33.057 -1.097 RESID 18 (L): N 131.092 131.092 121.547 9.545 RESID 18 (L): HA 3.746 3.746 4.050 -0.304 RESID 18 (L): C 177.657 177.657 176.461 1.196 RESID 18 (L): CA 59.042 59.042 56.826 2.216 RESID 18 (L): CB 43.774 43.774 42.248 1.526 RESID 18 (L): H 9.189 9.189 8.285 0.904 RESID 19 (K): N 113.358 113.358 113.676 -0.318 RESID 19 (K): HA 3.915 3.915 4.285 -0.370 RESID 19 (K): C 179.580 179.580 176.628 2.952 RESID 19 (K): CA 59.475 59.475 56.417 3.058 RESID 19 (K): CB 32.676 32.676 32.264 0.412 RESID 19 (K): H 8.967 8.967 7.326 1.641 RESID 20 (R): N 113.649 113.649 118.791 -5.142 RESID 20 (R): HA 4.352 4.352 4.500 -0.148 RESID 20 (R): C 179.148 179.148 178.046 1.102 RESID 20 (R): CA 57.803 57.803 56.855 0.948 RESID 20 (R): CB 31.130 31.130 32.638 -1.508 RESID 20 (R): H 7.118 7.118 8.082 -0.964 RESID 21 (I): N 117.305 117.305 116.926 0.379 RESID 21 (I): HA 4.318 4.318 3.834 0.484 RESID 21 (I): C 175.336 175.336 175.556 -0.220 RESID 21 (I): CA 59.592 59.592 62.091 -2.499 RESID 21 (I): CB 39.017 39.017 37.181 1.836 RESID 21 (I): H 7.752 7.752 8.180 -0.428 RESID 22 (A): N 123.637 123.637 118.914 4.723 RESID 22 (A): HA 4.087 4.087 4.537 -0.450 RESID 22 (A): C 177.701 177.701 176.446 1.255 RESID 22 (A): CA 53.390 53.390 50.957 2.433 RESID 22 (A): CB 20.048 20.048 19.511 0.537 RESID 22 (A): H 7.759 7.759 7.448 0.311 RESID 23 (A): N 120.182 120.182 122.679 -2.497 RESID 23 (A): HA 4.285 4.285 4.388 -0.103 RESID 23 (A): C 178.285 178.285 177.216 1.069 RESID 23 (A): CA 52.906 52.906 53.227 -0.321 RESID 23 (A): CB 20.190 20.190 20.872 -0.682 RESID 23 (A): H 6.732 6.732 7.911 -1.179 RESID 24 (E): N 119.837 119.837 116.279 3.558 RESID 24 (E): HA 4.165 4.165 4.459 -0.294 RESID 24 (E): C 179.026 179.026 177.026 2.000 RESID 24 (E): CA 59.482 59.482 56.247 3.235 RESID 24 (E): CB 29.977 29.977 31.376 -1.399 RESID 24 (E): H 8.830 8.830 7.728 1.102 RESID 25 (G): N 107.505 107.505 109.541 -2.036 RESID 25 (G): C 176.338 176.338 175.588 0.750 RESID 25 (G): CA 46.077 46.077 46.625 -0.548 RESID 25 (G): H 8.425 8.425 8.559 -0.134 RESID 26 (Y): N 119.505 119.505 122.210 -2.705 RESID 26 (Y): HA 4.256 4.256 3.947 0.309 RESID 26 (Y): C 176.005 176.005 177.734 -1.729 RESID 26 (Y): CA 60.714 60.714 61.170 -0.456 RESID 26 (Y): CB 37.497 37.497 38.123 -0.626 RESID 26 (Y): H 7.262 7.262 8.074 -0.812 RESID 27 (A): N 122.574 122.574 118.853 3.721 RESID 27 (A): HA 3.464 3.464 3.879 -0.415 RESID 27 (A): C 178.550 178.550 179.051 -0.501 RESID 27 (A): CA 54.172 54.172 55.064 -0.892 RESID 27 (A): CB 18.075 18.075 18.058 0.017 RESID 27 (A): H 6.867 6.867 7.721 -0.854 RESID 28 (E): N 114.244 114.244 119.003 -4.759 RESID 28 (E): HA 4.339 4.339 3.809 0.530 RESID 28 (E): CA 55.252 55.252 59.206 -3.954 RESID 28 (E): CB 30.445 30.445 29.334 1.111 RESID 28 (E): H 7.285 7.285 8.232 -0.947 RESID 29 (D): N 120.177 120.177 118.052 2.125 RESID 29 (D): HA 4.457 4.457 4.334 0.123 RESID 29 (D): C 177.771 177.771 179.013 -1.242 RESID 29 (D): CA 54.448 54.448 57.369 -2.921 RESID 29 (D): CB 41.689 41.689 41.089 0.600 RESID 29 (D): H 7.083 7.083 7.888 -0.805 RESID 30 (E): N 129.724 129.724 119.160 10.564 RESID 30 (E): HA 3.962 3.962 4.241 -0.279 RESID 30 (E): C 178.184 178.184 178.894 -0.710 RESID 30 (E): CA 59.356 59.356 58.877 0.479 RESID 30 (E): CB 30.281 30.281 30.300 -0.019 RESID 30 (E): H 9.081 9.081 7.765 1.316 RESID 31 (L): N 120.990 120.990 121.256 -0.266 RESID 31 (L): HA 4.159 4.159 4.131 0.028 RESID 31 (L): C 180.910 180.910 179.224 1.686 RESID 31 (L): CA 59.080 59.080 57.963 1.117 RESID 31 (L): CB 41.682 41.682 42.259 -0.577 RESID 31 (L): H 8.323 8.323 7.862 0.461 RESID 32 (L): N 116.856 116.856 119.091 -2.235 RESID 32 (L): HA 3.952 3.952 4.319 -0.367 RESID 32 (L): C 179.086 179.086 179.326 -0.240 RESID 32 (L): CA 58.018 58.018 57.112 0.906 RESID 32 (L): CB 40.951 40.951 40.584 0.367 RESID 32 (L): H 7.225 7.225 8.618 -1.393 RESID 33 (L): N 117.769 117.769 121.869 -4.100 RESID 33 (L): HA 3.922 3.922 3.816 0.106 RESID 33 (L): C 181.207 181.207 178.237 2.970 RESID 33 (L): CA 58.810 58.810 58.494 0.316 RESID 33 (L): CB 42.112 42.112 41.412 0.700 RESID 33 (L): H 6.943 6.943 7.924 -0.981 RESID 34 (N): N 118.848 118.848 115.988 2.860 RESID 34 (N): HA 4.536 4.536 4.371 0.165 RESID 34 (N): C 178.881 178.881 177.938 0.943 RESID 34 (N): CA 56.303 56.303 56.206 0.097 RESID 34 (N): CB 38.580 38.580 38.715 -0.135 RESID 34 (N): H 8.320 8.320 7.969 0.351 RESID 35 (Q): N 118.808 118.808 118.402 0.406 RESID 35 (Q): HA 4.347 4.347 4.218 0.129 RESID 35 (Q): C 177.483 177.483 178.395 -0.912 RESID 35 (Q): CA 57.275 57.275 58.579 -1.304 RESID 35 (Q): CB 29.878 29.878 28.746 1.132 RESID 35 (Q): H 8.053 8.053 8.614 -0.561 RESID 36 (M): N 116.334 116.334 121.648 -5.314 RESID 36 (M): HA 4.718 4.718 4.429 0.289 RESID 36 (M): C 177.424 177.424 178.206 -0.782 RESID 36 (M): CA 54.879 54.879 57.254 -2.375 RESID 36 (M): CB 31.263 31.263 31.814 -0.551 RESID 36 (M): H 7.596 7.596 7.574 0.022 RESID 37 (G): N 106.238 106.238 106.422 -0.184 RESID 37 (G): C 175.666 175.666 175.318 0.348 RESID 37 (G): CA 47.573 47.573 46.413 1.161 RESID 37 (G): H 7.827 7.827 8.470 -0.643 RESID 38 (K): N 120.688 120.688 120.175 0.513 RESID 38 (K): HA 4.413 4.413 4.127 0.286 RESID 38 (K): C 176.395 176.395 178.854 -2.459 RESID 38 (K): CA 56.332 56.332 58.530 -2.198 RESID 38 (K): CB 32.091 32.091 32.871 -0.780 RESID 38 (K): H 8.543 8.543 7.540 1.003 RESID 39 (V): N 123.143 123.143 115.648 7.495 RESID 39 (V): HA 4.077 4.077 3.777 0.300 RESID 39 (V): CA 62.829 62.829 65.089 -2.260 RESID 39 (V): CB 33.710 33.710 31.799 1.911 RESID 39 (V): H 7.711 7.711 8.250 -0.539 RESID 40 (N): N 125.464 125.464 116.951 8.513 RESID 40 (N): HA 4.783 4.783 4.864 -0.081 RESID 40 (N): C 174.870 174.870 173.937 0.933 RESID 40 (N): CA 53.494 53.494 53.526 -0.033 RESID 40 (N): CB 40.393 40.393 40.976 -0.583 RESID 40 (N): H 8.692 8.692 8.107 0.585 RESID 41 (D): N 116.195 116.195 117.417 -1.222 RESID 41 (D): HA 5.133 5.133 4.389 0.744 RESID 41 (D): C 177.048 177.048 175.286 1.762 RESID 41 (D): CA 56.422 56.422 55.714 0.708 RESID 41 (D): CB 43.353 43.353 39.899 3.454 RESID 41 (D): H 8.403 8.403 8.619 -0.216 RESID 42 (T): N 111.139 111.139 108.452 2.687 RESID 42 (T): HA 4.646 4.646 4.520 0.126 RESID 42 (T): CA 57.844 57.844 63.294 -5.450 RESID 42 (T): CB 70.269 70.269 68.027 2.242 RESID 42 (T): H 7.532 7.532 8.063 -0.531 RESID 43 (P): HA 4.534 4.534 4.603 -0.069 RESID 43 (P): C 175.550 175.550 176.306 -0.756 RESID 43 (P): CA 63.124 63.124 61.890 1.234 RESID 43 (P): CB 34.450 34.450 30.565 3.885 RESID 44 (E): N 121.809 121.809 121.888 -0.079 RESID 44 (E): HA 4.138 4.138 4.244 -0.106 RESID 44 (E): C 176.266 176.266 175.975 0.291 RESID 44 (E): CA 58.583 58.583 55.676 2.906 RESID 44 (E): CB 30.878 30.878 30.076 0.802 RESID 44 (E): H 8.515 8.515 8.122 0.393 RESID 45 (E): N 122.167 122.167 122.563 -0.396 RESID 45 (E): HA 4.352 4.352 4.483 -0.131 RESID 45 (E): C 175.468 175.468 175.660 -0.192 RESID 45 (E): CA 54.805 54.805 54.324 0.481 RESID 45 (E): CB 32.425 32.425 30.559 1.866 RESID 45 (E): H 8.406 8.406 8.299 0.107 RESID 46 (E): N 123.100 123.100 120.791 2.309 RESID 46 (E): HA 3.748 3.748 3.967 -0.219 RESID 46 (E): C 177.108 177.108 176.164 0.944 RESID 46 (E): CA 57.786 57.786 57.589 0.197 RESID 46 (E): CB 28.617 28.617 28.558 0.059 RESID 46 (E): H 8.729 8.729 9.038 -0.309 RESID 47 (G): N 102.684 102.684 105.957 -3.273 RESID 47 (G): C 174.278 174.278 172.961 1.317 RESID 47 (G): CA 45.972 45.972 44.928 1.044 RESID 47 (G): H 8.513 8.513 8.024 0.489 RESID 48 (M): N 120.460 120.460 121.900 -1.440 RESID 48 (M): HA 5.004 5.004 4.926 0.078 RESID 48 (M): CA 53.307 53.307 52.826 0.481 RESID 48 (M): CB 35.537 35.537 33.465 2.072 RESID 48 (M): H 8.056 8.056 8.413 -0.357 RESID 50 (L): HA 4.151 4.151 3.984 0.167 RESID 50 (L): C 179.381 179.381 178.837 0.544 RESID 50 (L): CA 59.884 59.884 58.471 1.413 RESID 50 (L): CB 40.795 40.795 40.870 -0.075 RESID 51 (R): N 113.058 113.058 119.908 -6.850 RESID 51 (R): HA 3.826 3.826 3.682 0.144 RESID 51 (R): C 178.376 178.376 178.075 0.301 RESID 51 (R): CA 61.473 61.473 59.881 1.592 RESID 51 (R): CB 31.095 31.095 29.630 1.465 RESID 51 (R): H 8.076 8.076 8.553 -0.477 RESID 52 (A): N 118.144 118.144 121.460 -3.316 RESID 52 (A): HA 4.090 4.090 4.023 0.067 RESID 52 (A): C 180.673 180.673 179.711 0.962 RESID 52 (A): CA 54.971 54.971 55.059 -0.089 RESID 52 (A): CB 18.918 18.918 18.396 0.522 RESID 52 (A): H 7.095 7.095 7.611 -0.516 RESID 53 (W): N 121.809 121.809 116.853 4.956 RESID 53 (W): HA 4.309 4.309 4.581 -0.272 RESID 53 (W): CA 62.932 62.932 58.295 4.637 RESID 53 (W): CB 28.512 28.512 28.718 -0.206 RESID 53 (W): H 8.608 8.608 7.962 0.646 RESID 54 (V): N 120.508 120.508 122.160 -1.652 RESID 54 (V): HA 2.844 2.844 2.961 -0.117 RESID 54 (V): C 177.917 177.917 178.326 -0.409 RESID 54 (V): CA 67.434 67.434 66.027 1.407 RESID 54 (V): CB 31.517 31.517 30.295 1.222 RESID 54 (V): H 8.352 8.352 7.384 0.968 RESID 55 (I): N 118.131 118.131 119.905 -1.774 RESID 55 (I): HA 3.327 3.327 3.647 -0.320 RESID 55 (I): CA 66.790 66.790 65.822 0.968 RESID 55 (I): CB 39.269 39.269 37.368 1.901 RESID 55 (I): H 7.574 7.574 7.862 -0.288 RESID 56 (K): N 120.517 120.517 120.592 -0.075 RESID 56 (K): HA 4.052 4.052 4.173 -0.121 RESID 56 (K): C 179.574 179.574 179.274 0.300 RESID 56 (K): CA 60.575 60.575 60.045 0.530 RESID 56 (K): CB 33.131 33.131 32.248 0.883 RESID 56 (K): H 8.354 8.354 8.006 0.348 RESID 57 (C): N 116.239 116.239 117.547 -1.308 RESID 57 (C): HA 3.914 3.914 4.206 -0.292 RESID 57 (C): C 178.985 178.985 177.194 1.791 RESID 57 (C): CA 63.432 63.432 64.035 -0.603 RESID 57 (C): CB 27.589 27.589 27.190 0.399 RESID 57 (C): H 8.501 8.501 8.478 0.023 RESID 58 (A): N 123.819 123.819 122.501 1.318 RESID 58 (A): HA 4.035 4.035 4.123 -0.088 RESID 58 (A): C 177.753 177.753 178.430 -0.677 RESID 58 (A): CA 56.077 56.077 55.506 0.571 RESID 58 (A): CB 18.229 18.229 18.220 0.009 RESID 58 (A): H 8.605 8.605 8.489 0.116 RESID 59 (H): N 115.595 115.595 118.688 -3.093 RESID 59 (H): HA 3.515 3.515 4.007 -0.492 RESID 59 (H): C 177.271 177.271 177.484 -0.213 RESID 59 (H): CA 60.700 60.700 60.098 0.602 RESID 59 (H): CB 27.791 27.791 29.989 -2.198 RESID 59 (H): H 8.132 8.132 8.659 -0.527 RESID 60 (E): N 117.847 117.847 118.446 -0.599 RESID 60 (E): HA 3.774 3.774 4.014 -0.240 RESID 60 (E): C 179.157 179.157 177.200 1.957 RESID 60 (E): CA 59.774 59.774 58.495 1.279 RESID 60 (E): CB 29.897 29.897 29.317 0.580 RESID 60 (E): H 8.623 8.623 8.474 0.149 RESID 61 (A): N 122.193 122.193 120.892 1.301 RESID 61 (A): HA 4.063 4.063 4.332 -0.269 RESID 61 (A): CA 55.334 55.334 54.309 1.025 RESID 61 (A): CB 18.359 18.359 19.191 -0.832 RESID 61 (A): H 7.891 7.891 7.470 0.421 RESID 62 (L): N 120.135 120.135 120.468 -0.333 RESID 62 (L): HA 3.961 3.961 4.116 -0.155 RESID 62 (L): C 178.813 178.813 178.509 0.304 RESID 62 (L): CA 56.519 56.519 56.142 0.377 RESID 62 (L): CB 42.684 42.684 41.560 1.124 RESID 62 (L): H 7.080 7.080 7.999 -0.919 RESID 63 (E): N 118.288 118.288 118.713 -0.425 RESID 63 (E): HA 3.706 3.706 3.932 -0.226 RESID 63 (E): C 179.261 179.261 177.550 1.711 RESID 63 (E): CA 59.196 59.196 58.537 0.659 RESID 63 (E): CB 30.065 30.065 29.026 1.039 RESID 63 (E): H 7.594 7.594 7.845 -0.251 RESID 64 (K): N 116.167 116.167 119.427 -3.260 RESID 64 (K): HA 4.077 4.077 4.114 -0.037 RESID 64 (K): C 177.763 177.763 176.741 1.022 RESID 64 (K): H 7.342 7.342 7.700 -0.358 RESID 65 (N): N 113.899 113.899 116.566 -2.667 RESID 65 (N): HA 4.955 4.955 5.011 -0.056 RESID 65 (N): CA 50.853 50.853 50.389 0.464 RESID 65 (N): CB 39.463 39.463 39.802 -0.339 RESID 65 (N): H 7.480 7.480 7.853 -0.373 RESID 66 (P): HA 4.595 4.595 4.634 -0.039 RESID 66 (P): C 177.769 177.769 175.371 2.398 RESID 66 (P): CA 64.477 64.477 62.362 2.115 RESID 66 (P): CB 32.840 32.840 30.635 2.205 RESID 67 (K): N 115.189 115.189 122.051 -6.862 RESID 67 (K): HA 4.264 4.264 4.477 -0.213 RESID 67 (K): C 178.271 178.271 174.501 3.770 RESID 67 (K): CA 55.906 55.906 55.207 0.699 RESID 67 (K): CB 33.131 33.131 35.861 -2.730 RESID 67 (K): H 7.611 7.611 7.729 -0.118 RESID 68 (I): N 118.905 118.905 123.114 -4.209 RESID 68 (I): HA 4.170 4.170 5.333 -1.163 RESID 68 (I): C 177.006 177.006 175.432 1.574 RESID 68 (I): CA 63.373 63.373 59.544 3.829 RESID 68 (I): CB 39.916 39.916 38.974 0.942 RESID 68 (I): H 7.662 7.662 8.508 -0.846 RESID 69 (R): N 119.690 119.690 129.191 -9.501 RESID 69 (R): HA 4.956 4.956 4.601 0.355 RESID 69 (R): C 175.294 175.294 173.760 1.534 RESID 69 (R): CA 54.493 54.493 55.094 -0.601 RESID 69 (R): CB 31.487 31.487 34.849 -3.362 RESID 69 (R): H 9.018 9.018 9.086 -0.068 RESID 70 (E): N 116.461 116.461 124.634 -8.173 RESID 70 (E): HA 4.961 4.961 4.957 0.004 RESID 70 (E): C 174.398 174.398 174.434 -0.036 RESID 70 (E): CA 54.537 54.537 54.531 0.006 RESID 70 (E): CB 32.850 32.850 32.226 0.624 RESID 70 (E): H 7.565 7.565 8.477 -0.912 RESID 71 (V): N 116.838 116.838 121.377 -4.539 RESID 71 (V): HA 4.461 4.461 4.153 0.308 RESID 71 (V): CA 61.024 61.024 59.827 1.197 RESID 71 (V): CB 35.777 35.777 35.478 0.298 RESID 71 (V): H 8.946 8.946 8.684 0.262 RESID 72 (Y): N 125.566 125.566 121.543 4.023 RESID 72 (Y): HA 5.433 5.433 4.936 0.497 RESID 72 (Y): C 176.183 176.183 175.588 0.595 RESID 72 (Y): CA 57.950 57.950 56.956 0.994 RESID 72 (Y): CB 40.213 40.213 39.437 0.777 RESID 72 (Y): H 8.689 8.689 8.533 0.156 RESID 73 (L): N 122.757 122.757 125.948 -3.191 RESID 73 (L): HA 5.020 5.020 4.917 0.103 RESID 73 (L): C 176.134 176.134 176.121 0.013 RESID 73 (L): CA 53.708 53.708 54.119 -0.411 RESID 73 (L): CB 46.349 46.349 44.187 2.162 RESID 73 (L): H 9.202 9.202 9.143 0.059 RESID 74 (K): N 124.941 124.941 125.088 -0.147 RESID 74 (K): HA 5.336 5.336 5.052 0.284 RESID 74 (K): CA 53.473 53.473 53.228 0.244 RESID 74 (K): CB 34.986 34.986 34.068 0.918 RESID 74 (K): H 9.205 9.205 8.738 0.467 RESID 75 (P): HA 3.959 3.959 2.432 1.527 RESID 75 (P): C 176.549 176.549 176.461 0.088 RESID 75 (P): CA 63.450 63.450 62.104 1.346 RESID 75 (P): CB 32.618 32.618 31.679 0.939 RESID 76 (R): N 122.429 122.429 119.567 2.862 RESID 76 (R): HA 4.408 4.408 4.208 0.200 RESID 76 (R): C 178.244 178.244 174.698 3.546 RESID 76 (R): CA 56.823 56.823 55.005 1.818 RESID 76 (R): CB 32.455 32.455 27.825 4.630 RESID 76 (R): H 10.063 10.063 7.894 2.169 RESID 77 (A): N 127.287 127.287 123.548 3.739 RESID 77 (A): HA 4.141 4.141 4.909 -0.768 RESID 77 (A): C 179.691 179.691 176.494 3.197 RESID 77 (A): CA 54.868 54.868 50.281 4.587 RESID 77 (A): CB 19.502 19.502 20.870 -1.368 RESID 77 (A): H 9.710 9.710 7.846 1.864 RESID 78 (V): N 118.326 118.326 118.738 -0.412 RESID 78 (V): HA 4.021 4.021 4.220 -0.199 RESID 78 (V): CA 63.481 63.481 63.102 0.379 RESID 78 (V): CB 32.599 32.599 33.748 -1.149 RESID 78 (V): H 7.954 7.954 8.475 -0.521 RESID 79 (K): N 125.429 125.429 119.033 6.396 RESID 79 (K): CA 59.788 59.788 55.673 4.115 RESID 79 (K): H 8.695 8.695 8.433 0.262 RESID 80 (N): HA 4.790 4.790 4.690 0.100 RESID 80 (N): C 175.317 175.317 174.455 0.862 RESID 80 (N): CA 53.704 53.704 53.223 0.481 RESID 80 (N): CB 38.854 38.854 37.625 1.229 RESID 81 (S): N 113.408 113.408 120.606 -7.198 RESID 81 (S): HA 4.408 4.408 4.722 -0.314 RESID 81 (S): CA 59.296 59.296 58.633 0.663 RESID 81 (S): CB 64.171 64.171 63.502 0.669 RESID 81 (S): H 7.715 7.715 8.255 -0.540 RESID 82 (S): N 117.894 117.894 115.779 2.115 RESID 82 (S): HA 4.541 4.541 4.701 -0.160 RESID 82 (S): C 174.196 174.196 172.879 1.317 RESID 82 (S): CA 58.767 58.767 59.023 -0.256 RESID 82 (S): CB 64.382 64.382 64.724 -0.342 RESID 82 (S): H 8.472 8.472 8.169 0.303 RESID 83 (V): N 122.430 122.430 121.771 0.659 RESID 83 (V): HA 4.401 4.401 4.592 -0.191 RESID 83 (V): C 174.614 174.614 173.852 0.762 RESID 83 (V): CA 62.532 62.532 59.944 2.588 RESID 83 (V): CB 34.388 34.388 33.233 1.155 RESID 83 (V): H 7.686 7.686 7.878 -0.192 RESID 84 (Q): N 123.141 123.141 125.379 -2.238 RESID 84 (Q): HA 4.787 4.787 5.310 -0.523 RESID 84 (Q): C 174.077 174.077 174.283 -0.206 RESID 84 (Q): CA 55.073 55.073 53.753 1.320 RESID 84 (Q): CB 32.723 32.723 32.774 -0.051 RESID 84 (Q): H 8.287 8.287 8.906 -0.619 RESID 85 (F): N 121.281 121.281 120.537 0.744 RESID 85 (F): HA 5.288 5.288 5.071 0.217 RESID 85 (F): C 175.063 175.063 175.902 -0.839 RESID 85 (F): CA 57.435 57.435 56.274 1.161 RESID 85 (F): CB 41.208 41.208 43.193 -1.985 RESID 85 (F): H 9.241 9.241 9.764 -0.523 RESID 86 (H): N 125.300 125.300 119.010 6.290 RESID 86 (H): HA 4.747 4.747 5.079 -0.332 RESID 86 (H): C 172.315 172.315 173.628 -1.313 RESID 86 (H): CA 52.353 52.353 54.407 -2.054 RESID 86 (H): CB 30.085 30.085 33.154 -3.069 RESID 86 (H): H 9.340 9.340 8.581 0.759 RESID 87 (V): N 127.396 127.396 123.012 4.384 RESID 87 (V): HA 4.223 4.223 5.221 -0.998 RESID 87 (V): C 173.887 173.887 173.434 0.453 RESID 87 (V): CA 61.138 61.138 58.964 2.174 RESID 87 (V): CB 31.976 31.976 35.646 -3.670 RESID 87 (V): H 8.722 8.722 9.222 -0.500 RESID 88 (I): N 127.814 127.814 130.475 -2.661 RESID 88 (I): HA 3.785 3.785 4.175 -0.390 RESID 88 (I): C 174.542 174.542 175.323 -0.781 RESID 88 (I): CA 60.420 60.420 59.629 0.791 RESID 88 (I): CB 41.068 41.068 37.818 3.250 RESID 88 (I): H 8.605 8.605 8.537 0.068 RESID 89 (F): N 125.156 125.156 128.867 -3.711 RESID 89 (F): HA 5.681 5.681 5.118 0.563 RESID 89 (F): C 175.138 175.138 175.766 -0.628 RESID 89 (F): CA 53.319 53.319 55.091 -1.772 RESID 89 (F): CB 39.410 39.410 37.605 1.805 RESID 89 (F): H 7.872 7.872 9.095 -1.223 RESID 90 (D): N 125.113 125.113 126.763 -1.650 RESID 90 (D): HA 4.811 4.811 4.887 -0.076 RESID 90 (D): C 176.988 176.988 175.367 1.621 RESID 90 (D): CA 54.501 54.501 53.996 0.505 RESID 90 (D): CB 42.286 42.286 41.242 1.044 RESID 90 (D): H 8.740 8.740 8.892 -0.152 RESID 91 (E): N 124.589 124.589 127.163 -2.574 RESID 91 (E): HA 4.374 4.374 4.603 -0.229 RESID 91 (E): C 175.801 175.801 174.970 0.831 RESID 91 (E): CA 57.471 57.471 54.085 3.386 RESID 91 (E): CB 31.192 31.192 29.982 1.210 RESID 91 (E): H 9.028 9.028 8.058 0.970 N HA C CA CB H RESID 9 (A): 4.485 -0.540 1.742 1.601 -2.717 0.952 RESID 10 (V): 0.341 -0.138 0.638 0.492 -1.460 -0.975 RESID 11 (D): -2.363 0.035 1.594 1.608 0.274 -0.242 RESID 12 (V): 0.236 0.006 1.581 2.572 -1.457 0.250 RESID 13 (E): 6.260 0.254 1.311 0.637 -0.221 0.565 RESID 14 (I): 5.647 -0.031 0.304 -0.609 0.634 -0.403 RESID 15 (H): 0.395 0.364 1.028 0.843 -1.114 0.197 RESID 16 (F): -8.177 0.671 ----- -1.977 1.967 -0.243 RESID 17 (P): ----- -0.226 2.373 0.929 -1.097 ----- RESID 18 (L): 9.545 -0.304 1.196 2.216 1.526 0.904 RESID 19 (K): -0.318 -0.370 2.952 3.058 0.412 1.641 RESID 20 (R): -5.142 -0.148 1.102 0.948 -1.508 -0.964 RESID 21 (I): 0.379 0.484 -0.220 -2.499 1.836 -0.428 RESID 22 (A): 4.723 -0.450 1.255 2.433 0.537 0.311 RESID 23 (A): -2.497 -0.103 1.069 -0.321 -0.682 -1.179 RESID 24 (E): 3.558 -0.294 2.000 3.235 -1.399 1.102 RESID 25 (G): -2.036 ----- 0.750 -0.548 ----- -0.134 RESID 26 (Y): -2.705 0.309 -1.729 -0.456 -0.626 -0.812 RESID 27 (A): 3.721 -0.415 -0.501 -0.892 0.017 -0.854 RESID 28 (E): -4.759 0.530 ----- -3.954 1.111 -0.947 RESID 29 (D): 2.125 0.123 -1.242 -2.921 0.600 -0.805 RESID 30 (E): 10.564 -0.279 -0.710 0.479 -0.019 1.316 RESID 31 (L): -0.266 0.028 1.686 1.117 -0.577 0.461 RESID 32 (L): -2.235 -0.367 -0.240 0.906 0.367 -1.393 RESID 33 (L): -4.100 0.106 2.970 0.316 0.700 -0.981 RESID 34 (N): 2.860 0.165 0.943 0.097 -0.135 0.351 RESID 35 (Q): 0.406 0.129 -0.912 -1.304 1.132 -0.561 RESID 36 (M): -5.314 0.289 -0.782 -2.375 -0.551 0.022 RESID 37 (G): -0.184 ----- 0.348 1.161 ----- -0.643 RESID 38 (K): 0.513 0.286 -2.459 -2.198 -0.780 1.003 RESID 39 (V): 7.495 0.300 ----- -2.260 1.911 -0.539 RESID 40 (N): 8.513 -0.081 0.933 -0.033 -0.583 0.585 RESID 41 (D): -1.222 0.744 1.762 0.708 3.454 -0.216 RESID 42 (T): 2.687 0.126 ----- -5.450 2.242 -0.531 RESID 43 (P): ----- -0.069 -0.756 1.234 3.885 ----- RESID 44 (E): -0.079 -0.106 0.291 2.906 0.802 0.393 RESID 45 (E): -0.396 -0.131 -0.192 0.481 1.866 0.107 RESID 46 (E): 2.309 -0.219 0.944 0.197 0.059 -0.309 RESID 47 (G): -3.273 ----- 1.317 1.044 ----- 0.489 RESID 48 (M): -1.440 0.078 ----- 0.481 2.072 -0.357 RESID 50 (L): ----- 0.167 0.544 1.413 -0.075 ----- RESID 51 (R): -6.850 0.144 0.301 1.592 1.465 -0.477 RESID 52 (A): -3.316 0.067 0.962 -0.089 0.522 -0.516 RESID 53 (W): 4.956 -0.272 ----- 4.637 -0.206 0.646 RESID 54 (V): -1.652 -0.117 -0.409 1.407 1.222 0.968 RESID 55 (I): -1.774 -0.320 ----- 0.968 1.901 -0.288 RESID 56 (K): -0.075 -0.121 0.300 0.530 0.883 0.348 RESID 57 (C): -1.308 -0.292 1.791 -0.603 0.399 0.023 RESID 58 (A): 1.318 -0.088 -0.677 0.571 0.009 0.116 RESID 59 (H): -3.093 -0.492 -0.213 0.602 -2.198 -0.527 RESID 60 (E): -0.599 -0.240 1.957 1.279 0.580 0.149 RESID 61 (A): 1.301 -0.269 ----- 1.025 -0.832 0.421 RESID 62 (L): -0.333 -0.155 0.304 0.377 1.124 -0.919 RESID 63 (E): -0.425 -0.226 1.711 0.659 1.039 -0.251 RESID 64 (K): -3.260 -0.037 1.022 ----- ----- -0.358 RESID 65 (N): -2.667 -0.056 ----- 0.464 -0.339 -0.373 RESID 66 (P): ----- -0.039 2.398 2.115 2.205 ----- RESID 67 (K): -6.862 -0.213 3.770 0.699 -2.730 -0.118 RESID 68 (I): -4.209 -1.163 1.574 3.829 0.942 -0.846 RESID 69 (R): -9.501 0.355 1.534 -0.601 -3.362 -0.068 RESID 70 (E): -8.173 0.004 -0.036 0.006 0.624 -0.912 RESID 71 (V): -4.539 0.308 ----- 1.197 0.298 0.262 RESID 72 (Y): 4.023 0.497 0.595 0.994 0.777 0.156 RESID 73 (L): -3.191 0.103 0.013 -0.411 2.162 0.059 RESID 74 (K): -0.147 0.284 ----- 0.244 0.918 0.467 RESID 75 (P): ----- 1.527 0.088 1.346 0.939 ----- RESID 76 (R): 2.862 0.200 3.546 1.818 4.630 2.169 RESID 77 (A): 3.739 -0.768 3.197 4.587 -1.368 1.864 RESID 78 (V): -0.412 -0.199 ----- 0.379 -1.149 -0.521 RESID 79 (K): 6.396 ----- ----- 4.115 ----- 0.262 RESID 80 (N): ----- 0.100 0.862 0.481 1.229 ----- RESID 81 (S): -7.198 -0.314 ----- 0.663 0.669 -0.540 RESID 82 (S): 2.115 -0.160 1.317 -0.256 -0.342 0.303 RESID 83 (V): 0.659 -0.191 0.762 2.588 1.155 -0.192 RESID 84 (Q): -2.238 -0.523 -0.206 1.320 -0.051 -0.619 RESID 85 (F): 0.744 0.217 -0.839 1.161 -1.985 -0.523 RESID 86 (H): 6.290 -0.332 -1.313 -2.054 -3.069 0.759 RESID 87 (V): 4.384 -0.998 0.453 2.174 -3.670 -0.500 RESID 88 (I): -2.661 -0.390 -0.781 0.791 3.250 0.068 RESID 89 (F): -3.711 0.563 -0.628 -1.772 1.805 -1.223 RESID 90 (D): -1.650 -0.076 1.621 0.505 1.044 -0.152 RESID 91 (E): -2.574 -0.229 0.831 3.386 1.210 0.970 DATA CS_STAT_INFO N RMS: 4.146 ppm Count: 76 Average Difference: 0.176 +/- 4.170 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 84 Average Difference: 0.034 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.429 ppm Count: 69 Average Difference: -0.722 +/- 1.242 ppm DATA CS_STAT_INFO CA RMS: 1.845 ppm Count: 82 Average Difference: -0.584 +/- 1.761 ppm DATA CS_STAT_INFO CB RMS: 1.605 ppm Count: 78 Average Difference: -0.326 +/- 1.581 ppm DATA CS_STAT_INFO HN RMS: 0.722 ppm Count: 76 Average Difference: 0.037 +/- 0.726 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.352 4.352 4.563 -0.211 RESID 8 (P): C 176.467 176.467 175.612 0.855 RESID 8 (P): CA 63.363 63.363 62.558 0.805 RESID 8 (P): CB 32.389 32.389 29.498 2.891 RESID 9 (A): N 124.419 124.419 122.964 1.455 RESID 9 (A): HA 4.407 4.407 4.389 0.018 RESID 9 (A): C 177.826 177.826 176.901 0.925 RESID 9 (A): CA 52.552 52.552 51.432 1.120 RESID 9 (A): CB 19.854 19.854 20.069 -0.215 RESID 9 (A): H 8.301 8.301 7.837 0.464 RESID 10 (V): N 120.778 120.778 120.793 -0.015 RESID 10 (V): HA 4.159 4.159 4.152 0.007 RESID 10 (V): C 175.233 175.233 174.334 0.899 RESID 10 (V): CA 62.133 62.133 61.845 0.288 RESID 10 (V): CB 33.820 33.820 34.178 -0.358 RESID 10 (V): H 8.095 8.095 7.913 0.182 RESID 11 (D): N 125.133 125.133 127.731 -2.598 RESID 11 (D): HA 5.032 5.032 5.187 -0.155 RESID 11 (D): C 176.892 176.892 175.186 1.706 RESID 11 (D): CA 54.593 54.593 52.858 1.735 RESID 11 (D): CB 42.662 42.662 42.752 -0.090 RESID 11 (D): H 8.285 8.285 8.453 -0.168 RESID 12 (V): N 124.553 124.553 123.916 0.637 RESID 12 (V): HA 4.125 4.125 4.501 -0.376 RESID 12 (V): C 175.226 175.226 174.305 0.921 RESID 12 (V): CA 62.622 62.622 59.877 2.745 RESID 12 (V): CB 33.328 33.328 35.737 -2.409 RESID 12 (V): H 8.615 8.615 8.451 0.164 RESID 13 (E): N 130.776 130.776 123.517 7.259 RESID 13 (E): HA 5.091 5.091 5.169 -0.078 RESID 13 (E): C 175.853 175.853 175.303 0.550 RESID 13 (E): CA 56.269 56.269 55.227 1.042 RESID 13 (E): CB 31.636 31.636 31.873 -0.237 RESID 13 (E): H 8.796 8.796 8.558 0.238 RESID 14 (I): N 128.969 128.969 124.549 4.420 RESID 14 (I): HA 4.373 4.373 4.578 -0.205 RESID 14 (I): C 174.048 174.048 173.960 0.088 RESID 14 (I): CA 58.779 58.779 59.877 -1.097 RESID 14 (I): CB 41.986 41.986 40.683 1.303 RESID 14 (I): H 8.602 8.602 9.259 -0.657 RESID 15 (H): N 124.354 124.354 126.099 -1.745 RESID 15 (H): HA 5.254 5.254 4.992 0.262 RESID 15 (H): C 174.830 174.830 173.924 0.906 RESID 15 (H): CA 54.387 54.387 53.413 0.974 RESID 15 (H): CB 30.504 30.504 31.828 -1.324 RESID 15 (H): H 8.926 8.926 9.897 -0.971 RESID 16 (F): N 117.887 117.887 126.151 -8.264 RESID 16 (F): HA 5.601 5.601 4.956 0.645 RESID 16 (F): CA 51.560 51.560 53.514 -1.954 RESID 16 (F): CB 42.990 42.990 40.919 2.071 RESID 16 (F): H 8.758 8.758 9.065 -0.307 RESID 17 (P): HA 4.759 4.759 4.939 -0.180 RESID 17 (P): C 178.833 178.833 176.012 2.821 RESID 17 (P): CA 63.058 63.058 62.217 0.841 RESID 17 (P): CB 31.960 31.960 33.321 -1.361 RESID 18 (L): N 131.092 131.092 121.601 9.491 RESID 18 (L): HA 3.746 3.746 4.235 -0.489 RESID 18 (L): C 177.657 177.657 176.419 1.238 RESID 18 (L): CA 59.042 59.042 55.508 3.534 RESID 18 (L): CB 43.774 43.774 41.458 2.316 RESID 18 (L): H 9.189 9.189 8.353 0.836 RESID 19 (K): N 113.358 113.358 113.598 -0.240 RESID 19 (K): HA 3.915 3.915 4.401 -0.486 RESID 19 (K): C 179.580 179.580 176.554 3.026 RESID 19 (K): CA 59.475 59.475 56.007 3.468 RESID 19 (K): CB 32.676 32.676 33.198 -0.522 RESID 19 (K): H 8.967 8.967 7.784 1.183 RESID 20 (R): N 113.649 113.649 119.181 -5.532 RESID 20 (R): HA 4.352 4.352 4.529 -0.177 RESID 20 (R): C 179.148 179.148 177.793 1.355 RESID 20 (R): CA 57.803 57.803 56.696 1.107 RESID 20 (R): CB 31.130 31.130 32.509 -1.379 RESID 20 (R): H 7.118 7.118 8.074 -0.956 RESID 21 (I): N 117.305 117.305 117.422 -0.117 RESID 21 (I): HA 4.318 4.318 4.027 0.291 RESID 21 (I): C 175.336 175.336 175.476 -0.140 RESID 21 (I): CA 59.592 59.592 61.483 -1.891 RESID 21 (I): CB 39.017 39.017 36.829 2.188 RESID 21 (I): H 7.752 7.752 7.862 -0.110 RESID 22 (A): N 123.637 123.637 119.799 3.838 RESID 22 (A): HA 4.087 4.087 4.328 -0.241 RESID 22 (A): C 177.701 177.701 176.762 0.939 RESID 22 (A): CA 53.390 53.390 51.608 1.782 RESID 22 (A): CB 20.048 20.048 19.381 0.667 RESID 22 (A): H 7.759 7.759 7.777 -0.018 RESID 23 (A): N 120.182 120.182 122.451 -2.269 RESID 23 (A): HA 4.285 4.285 4.136 0.149 RESID 23 (A): C 178.285 178.285 177.612 0.673 RESID 23 (A): CA 52.906 52.906 53.514 -0.608 RESID 23 (A): CB 20.190 20.190 20.169 0.021 RESID 23 (A): H 6.732 6.732 7.879 -1.147 RESID 24 (E): N 119.837 119.837 115.635 4.202 RESID 24 (E): HA 4.165 4.165 4.408 -0.243 RESID 24 (E): C 179.026 179.026 177.696 1.330 RESID 24 (E): CA 59.482 59.482 56.218 3.264 RESID 24 (E): CB 29.977 29.977 30.684 -0.707 RESID 24 (E): H 8.830 8.830 7.813 1.017 RESID 25 (G): N 107.505 107.505 109.816 -2.311 RESID 25 (G): C 176.338 176.338 175.656 0.682 RESID 25 (G): CA 46.077 46.077 46.517 -0.440 RESID 25 (G): H 8.425 8.425 8.470 -0.045 RESID 26 (Y): N 119.505 119.505 122.140 -2.635 RESID 26 (Y): HA 4.256 4.256 3.989 0.267 RESID 26 (Y): C 176.005 176.005 177.776 -1.771 RESID 26 (Y): CA 60.714 60.714 61.523 -0.808 RESID 26 (Y): CB 37.497 37.497 38.083 -0.586 RESID 26 (Y): H 7.262 7.262 8.006 -0.744 RESID 27 (A): N 122.574 122.574 118.930 3.644 RESID 27 (A): HA 3.464 3.464 3.924 -0.460 RESID 27 (A): C 178.550 178.550 179.085 -0.535 RESID 27 (A): CA 54.172 54.172 54.896 -0.724 RESID 27 (A): CB 18.075 18.075 18.059 0.016 RESID 27 (A): H 6.867 6.867 7.877 -1.010 RESID 28 (E): N 114.244 114.244 119.132 -4.888 RESID 28 (E): HA 4.339 4.339 3.822 0.517 RESID 28 (E): CA 55.252 55.252 59.245 -3.993 RESID 28 (E): CB 30.445 30.445 29.196 1.249 RESID 28 (E): H 7.285 7.285 8.124 -0.839 RESID 29 (D): N 120.177 120.177 118.463 1.714 RESID 29 (D): HA 4.457 4.457 4.390 0.067 RESID 29 (D): C 177.771 177.771 178.523 -0.752 RESID 29 (D): CA 54.448 54.448 57.244 -2.796 RESID 29 (D): CB 41.689 41.689 41.172 0.517 RESID 29 (D): H 7.083 7.083 8.154 -1.071 RESID 30 (E): N 129.724 129.724 119.817 9.907 RESID 30 (E): HA 3.962 3.962 4.235 -0.273 RESID 30 (E): C 178.184 178.184 178.932 -0.748 RESID 30 (E): CA 59.356 59.356 58.777 0.579 RESID 30 (E): CB 30.281 30.281 30.170 0.111 RESID 30 (E): H 9.081 9.081 7.764 1.317 RESID 31 (L): N 120.990 120.990 121.265 -0.275 RESID 31 (L): HA 4.159 4.159 4.063 0.096 RESID 31 (L): C 180.910 180.910 179.181 1.729 RESID 31 (L): CA 59.080 59.080 57.937 1.143 RESID 31 (L): CB 41.682 41.682 42.228 -0.546 RESID 31 (L): H 8.323 8.323 7.833 0.490 RESID 32 (L): N 116.856 116.856 117.609 -0.753 RESID 32 (L): HA 3.952 3.952 4.251 -0.299 RESID 32 (L): C 179.086 179.086 179.080 0.006 RESID 32 (L): CA 58.018 58.018 56.195 1.823 RESID 32 (L): CB 40.951 40.951 40.089 0.862 RESID 32 (L): H 7.225 7.225 8.416 -1.191 RESID 33 (L): N 117.769 117.769 123.026 -5.257 RESID 33 (L): HA 3.922 3.922 3.897 0.025 RESID 33 (L): C 181.207 181.207 178.158 3.049 RESID 33 (L): CA 58.810 58.810 58.614 0.196 RESID 33 (L): CB 42.112 42.112 41.318 0.794 RESID 33 (L): H 6.943 6.943 7.776 -0.833 RESID 34 (N): N 118.848 118.848 116.254 2.594 RESID 34 (N): HA 4.536 4.536 4.349 0.187 RESID 34 (N): C 178.881 178.881 178.030 0.851 RESID 34 (N): CA 56.303 56.303 56.153 0.150 RESID 34 (N): CB 38.580 38.580 38.661 -0.081 RESID 34 (N): H 8.320 8.320 7.885 0.435 RESID 35 (Q): N 118.808 118.808 119.271 -0.463 RESID 35 (Q): HA 4.347 4.347 4.081 0.266 RESID 35 (Q): C 177.483 177.483 178.252 -0.769 RESID 35 (Q): CA 57.275 57.275 59.310 -2.035 RESID 35 (Q): CB 29.878 29.878 28.963 0.915 RESID 35 (Q): H 8.053 8.053 8.585 -0.532 RESID 36 (M): N 116.334 116.334 118.365 -2.031 RESID 36 (M): HA 4.718 4.718 4.331 0.387 RESID 36 (M): C 177.424 177.424 178.953 -1.529 RESID 36 (M): CA 54.879 54.879 57.264 -2.385 RESID 36 (M): CB 31.263 31.263 31.303 -0.040 RESID 36 (M): H 7.596 7.596 7.569 0.027 RESID 37 (G): N 106.238 106.238 106.521 -0.283 RESID 37 (G): C 175.666 175.666 175.163 0.503 RESID 37 (G): CA 47.573 47.573 46.477 1.096 RESID 37 (G): H 7.827 7.827 7.983 -0.156 RESID 38 (K): N 120.688 120.688 120.002 0.686 RESID 38 (K): HA 4.413 4.413 4.175 0.238 RESID 38 (K): C 176.395 176.395 178.939 -2.544 RESID 38 (K): CA 56.332 56.332 58.375 -2.043 RESID 38 (K): CB 32.091 32.091 32.926 -0.835 RESID 38 (K): H 8.543 8.543 7.612 0.931 RESID 39 (V): N 123.143 123.143 115.494 7.649 RESID 39 (V): HA 4.077 4.077 3.948 0.129 RESID 39 (V): CA 62.829 62.829 64.846 -2.017 RESID 39 (V): CB 33.710 33.710 32.228 1.482 RESID 39 (V): H 7.711 7.711 8.309 -0.598 RESID 40 (N): N 125.464 125.464 116.469 8.995 RESID 40 (N): HA 4.783 4.783 4.854 -0.071 RESID 40 (N): C 174.870 174.870 173.612 1.258 RESID 40 (N): CA 53.494 53.494 54.230 -0.736 RESID 40 (N): CB 40.393 40.393 40.297 0.096 RESID 40 (N): H 8.692 8.692 8.287 0.405 RESID 41 (D): N 116.195 116.195 119.134 -2.939 RESID 41 (D): HA 5.133 5.133 4.443 0.690 RESID 41 (D): C 177.048 177.048 175.850 1.198 RESID 41 (D): CA 56.422 56.422 55.296 1.126 RESID 41 (D): CB 43.353 43.353 39.524 3.829 RESID 41 (D): H 8.403 8.403 8.626 -0.223 RESID 42 (T): N 111.139 111.139 109.449 1.690 RESID 42 (T): HA 4.646 4.646 4.356 0.290 RESID 42 (T): CA 57.844 57.844 62.321 -4.477 RESID 42 (T): CB 70.269 70.269 67.997 2.272 RESID 42 (T): H 7.532 7.532 7.730 -0.198 RESID 43 (P): HA 4.534 4.534 4.679 -0.145 RESID 43 (P): C 175.550 175.550 176.471 -0.921 RESID 43 (P): CA 63.124 63.124 62.123 1.001 RESID 43 (P): CB 34.450 34.450 30.598 3.852 RESID 44 (E): N 121.809 121.809 122.687 -0.878 RESID 44 (E): HA 4.138 4.138 4.373 -0.235 RESID 44 (E): C 176.266 176.266 176.043 0.223 RESID 44 (E): CA 58.583 58.583 55.973 2.610 RESID 44 (E): CB 30.878 30.878 30.408 0.470 RESID 44 (E): H 8.515 8.515 8.048 0.467 RESID 45 (E): N 122.167 122.167 119.915 2.252 RESID 45 (E): HA 4.352 4.352 4.482 -0.130 RESID 45 (E): C 175.468 175.468 176.457 -0.989 RESID 45 (E): CA 54.805 54.805 56.614 -1.809 RESID 45 (E): CB 32.425 32.425 30.648 1.777 RESID 45 (E): H 8.406 8.406 8.707 -0.301 RESID 46 (E): N 123.100 123.100 119.760 3.340 RESID 46 (E): HA 3.748 3.748 4.578 -0.830 RESID 46 (E): C 177.108 177.108 175.483 1.625 RESID 46 (E): CA 57.786 57.786 55.912 1.874 RESID 46 (E): CB 28.617 28.617 30.646 -2.029 RESID 46 (E): H 8.729 8.729 8.255 0.474 RESID 47 (G): N 102.684 102.684 108.265 -5.581 RESID 47 (G): C 174.278 174.278 172.824 1.454 RESID 47 (G): CA 45.972 45.972 46.203 -0.231 RESID 47 (G): H 8.513 8.513 8.977 -0.464 RESID 48 (M): N 120.460 120.460 120.917 -0.457 RESID 48 (M): HA 5.004 5.004 4.890 0.114 RESID 48 (M): CA 53.307 53.307 53.069 0.238 RESID 48 (M): CB 35.537 35.537 34.265 1.272 RESID 48 (M): H 8.056 8.056 7.999 0.057 RESID 50 (L): HA 4.151 4.151 4.126 0.025 RESID 50 (L): C 179.381 179.381 178.606 0.775 RESID 50 (L): CA 59.884 59.884 58.595 1.289 RESID 50 (L): CB 40.795 40.795 40.757 0.038 RESID 51 (R): N 113.058 113.058 119.148 -6.090 RESID 51 (R): HA 3.826 3.826 3.743 0.083 RESID 51 (R): C 178.376 178.376 177.625 0.751 RESID 51 (R): CA 61.473 61.473 59.102 2.372 RESID 51 (R): CB 31.095 31.095 28.801 2.294 RESID 51 (R): H 8.076 8.076 8.441 -0.365 RESID 52 (A): N 118.144 118.144 123.302 -5.158 RESID 52 (A): HA 4.090 4.090 4.030 0.060 RESID 52 (A): C 180.673 180.673 179.851 0.822 RESID 52 (A): CA 54.971 54.971 54.870 0.101 RESID 52 (A): CB 18.918 18.918 18.187 0.731 RESID 52 (A): H 7.095 7.095 8.140 -1.045 RESID 53 (W): N 121.809 121.809 117.152 4.657 RESID 53 (W): HA 4.309 4.309 4.564 -0.255 RESID 53 (W): CA 62.932 62.932 58.537 4.395 RESID 53 (W): CB 28.512 28.512 28.846 -0.334 RESID 53 (W): H 8.608 8.608 7.887 0.721 RESID 54 (V): N 120.508 120.508 122.755 -2.247 RESID 54 (V): HA 2.844 2.844 2.863 -0.019 RESID 54 (V): C 177.917 177.917 178.045 -0.128 RESID 54 (V): CA 67.434 67.434 66.177 1.257 RESID 54 (V): CB 31.517 31.517 30.869 0.648 RESID 54 (V): H 8.352 8.352 7.045 1.307 RESID 55 (I): N 118.131 118.131 119.314 -1.183 RESID 55 (I): HA 3.327 3.327 3.950 -0.623 RESID 55 (I): CA 66.790 66.790 65.820 0.970 RESID 55 (I): CB 39.269 39.269 37.506 1.763 RESID 55 (I): H 7.574 7.574 8.214 -0.640 RESID 56 (K): N 120.517 120.517 121.370 -0.853 RESID 56 (K): HA 4.052 4.052 4.150 -0.098 RESID 56 (K): C 179.574 179.574 178.806 0.768 RESID 56 (K): CA 60.575 60.575 59.988 0.587 RESID 56 (K): CB 33.131 33.131 32.381 0.750 RESID 56 (K): H 8.354 8.354 8.023 0.331 RESID 57 (C): N 116.239 116.239 117.497 -1.258 RESID 57 (C): HA 3.914 3.914 4.102 -0.188 RESID 57 (C): C 178.985 178.985 177.085 1.900 RESID 57 (C): CA 63.432 63.432 63.221 0.211 RESID 57 (C): CB 27.589 27.589 27.151 0.438 RESID 57 (C): H 8.501 8.501 8.450 0.051 RESID 58 (A): N 123.819 123.819 123.955 -0.136 RESID 58 (A): HA 4.035 4.035 4.309 -0.274 RESID 58 (A): C 177.753 177.753 178.620 -0.867 RESID 58 (A): CA 56.077 56.077 55.667 0.410 RESID 58 (A): CB 18.229 18.229 18.463 -0.234 RESID 58 (A): H 8.605 8.605 8.578 0.027 RESID 59 (H): N 115.595 115.595 116.882 -1.287 RESID 59 (H): HA 3.515 3.515 4.225 -0.710 RESID 59 (H): C 177.271 177.271 177.600 -0.329 RESID 59 (H): CA 60.700 60.700 59.404 1.296 RESID 59 (H): CB 27.791 27.791 29.661 -1.870 RESID 59 (H): H 8.132 8.132 8.621 -0.489 RESID 60 (E): N 117.847 117.847 120.181 -2.334 RESID 60 (E): HA 3.774 3.774 3.915 -0.141 RESID 60 (E): C 179.157 179.157 178.533 0.624 RESID 60 (E): CA 59.774 59.774 58.578 1.196 RESID 60 (E): CB 29.897 29.897 28.984 0.913 RESID 60 (E): H 8.623 8.623 7.588 1.035 RESID 61 (A): N 122.193 122.193 121.136 1.057 RESID 61 (A): HA 4.063 4.063 4.141 -0.078 RESID 61 (A): CA 55.334 55.334 54.513 0.821 RESID 61 (A): CB 18.359 18.359 18.850 -0.491 RESID 61 (A): H 7.891 7.891 7.926 -0.035 RESID 62 (L): N 120.135 120.135 118.058 2.077 RESID 62 (L): HA 3.961 3.961 3.895 0.066 RESID 62 (L): C 178.813 178.813 177.758 1.055 RESID 62 (L): CA 56.519 56.519 55.724 0.795 RESID 62 (L): CB 42.684 42.684 41.251 1.433 RESID 62 (L): H 7.080 7.080 7.782 -0.702 RESID 63 (E): N 118.288 118.288 118.402 -0.114 RESID 63 (E): HA 3.706 3.706 4.015 -0.309 RESID 63 (E): C 179.261 179.261 177.775 1.486 RESID 63 (E): CA 59.196 59.196 58.619 0.577 RESID 63 (E): CB 30.065 30.065 29.441 0.624 RESID 63 (E): H 7.594 7.594 7.762 -0.168 RESID 64 (K): N 116.167 116.167 119.181 -3.014 RESID 64 (K): HA 4.077 4.077 4.121 -0.044 RESID 64 (K): C 177.763 177.763 176.797 0.966 RESID 64 (K): H 7.342 7.342 7.533 -0.191 RESID 65 (N): N 113.899 113.899 117.153 -3.254 RESID 65 (N): HA 4.955 4.955 4.949 0.006 RESID 65 (N): CA 50.853 50.853 50.412 0.441 RESID 65 (N): CB 39.463 39.463 39.714 -0.251 RESID 65 (N): H 7.480 7.480 7.972 -0.492 RESID 66 (P): HA 4.595 4.595 4.740 -0.145 RESID 66 (P): C 177.769 177.769 175.481 2.288 RESID 66 (P): CA 64.477 64.477 62.110 2.367 RESID 66 (P): CB 32.840 32.840 30.632 2.208 RESID 67 (K): N 115.189 115.189 119.932 -4.743 RESID 67 (K): HA 4.264 4.264 4.471 -0.207 RESID 67 (K): C 178.271 178.271 174.274 3.997 RESID 67 (K): CA 55.906 55.906 55.456 0.450 RESID 67 (K): CB 33.131 33.131 36.076 -2.945 RESID 67 (K): H 7.611 7.611 7.433 0.178 RESID 68 (I): N 118.905 118.905 122.892 -3.987 RESID 68 (I): HA 4.170 4.170 5.461 -1.291 RESID 68 (I): C 177.006 177.006 174.781 2.225 RESID 68 (I): CA 63.373 63.373 59.945 3.428 RESID 68 (I): CB 39.916 39.916 39.005 0.911 RESID 68 (I): H 7.662 7.662 8.506 -0.844 RESID 69 (R): N 119.690 119.690 128.758 -9.068 RESID 69 (R): HA 4.956 4.956 4.684 0.272 RESID 69 (R): C 175.294 175.294 173.832 1.462 RESID 69 (R): CA 54.493 54.493 54.387 0.106 RESID 69 (R): CB 31.487 31.487 35.407 -3.920 RESID 69 (R): H 9.018 9.018 9.096 -0.078 RESID 70 (E): N 116.461 116.461 121.510 -5.049 RESID 70 (E): HA 4.961 4.961 4.800 0.161 RESID 70 (E): C 174.398 174.398 174.993 -0.595 RESID 70 (E): CA 54.537 54.537 54.458 0.079 RESID 70 (E): CB 32.850 32.850 32.307 0.543 RESID 70 (E): H 7.565 7.565 8.466 -0.901 RESID 71 (V): N 116.838 116.838 119.367 -2.529 RESID 71 (V): HA 4.461 4.461 4.386 0.075 RESID 71 (V): CA 61.024 61.024 60.309 0.716 RESID 71 (V): CB 35.777 35.777 36.539 -0.762 RESID 71 (V): H 8.946 8.946 8.407 0.539 RESID 72 (Y): N 125.566 125.566 121.398 4.168 RESID 72 (Y): HA 5.433 5.433 4.944 0.489 RESID 72 (Y): C 176.183 176.183 173.594 2.589 RESID 72 (Y): CA 57.950 57.950 55.123 2.827 RESID 72 (Y): CB 40.213 40.213 39.250 0.963 RESID 72 (Y): H 8.689 8.689 8.126 0.563 RESID 73 (L): N 122.757 122.757 124.954 -2.197 RESID 73 (L): HA 5.020 5.020 4.690 0.330 RESID 73 (L): C 176.134 176.134 175.511 0.623 RESID 73 (L): CA 53.708 53.708 53.657 0.051 RESID 73 (L): CB 46.349 46.349 45.990 0.359 RESID 73 (L): H 9.202 9.202 8.918 0.284 RESID 74 (K): N 124.941 124.941 124.700 0.241 RESID 74 (K): HA 5.336 5.336 5.006 0.330 RESID 74 (K): CA 53.473 53.473 52.538 0.935 RESID 74 (K): CB 34.986 34.986 34.734 0.252 RESID 74 (K): H 9.205 9.205 8.588 0.617 RESID 75 (P): HA 3.959 3.959 2.860 1.099 RESID 75 (P): C 176.549 176.549 176.941 -0.392 RESID 75 (P): CA 63.450 63.450 62.720 0.730 RESID 75 (P): CB 32.618 32.618 31.658 0.960 RESID 76 (R): N 122.429 122.429 123.832 -1.403 RESID 76 (R): HA 4.408 4.408 4.148 0.260 RESID 76 (R): C 178.244 178.244 174.597 3.647 RESID 76 (R): CA 56.823 56.823 55.437 1.386 RESID 76 (R): CB 32.455 32.455 27.994 4.461 RESID 76 (R): H 10.063 10.063 7.975 2.088 RESID 77 (A): N 127.287 127.287 123.351 3.936 RESID 77 (A): HA 4.141 4.141 4.639 -0.498 RESID 77 (A): C 179.691 179.691 176.440 3.251 RESID 77 (A): CA 54.868 54.868 50.813 4.054 RESID 77 (A): CB 19.502 19.502 20.787 -1.285 RESID 77 (A): H 9.710 9.710 8.121 1.589 RESID 78 (V): N 118.326 118.326 117.108 1.218 RESID 78 (V): HA 4.021 4.021 4.268 -0.247 RESID 78 (V): CA 63.481 63.481 63.239 0.242 RESID 78 (V): CB 32.599 32.599 34.366 -1.767 RESID 78 (V): H 7.954 7.954 8.152 -0.198 RESID 79 (K): N 125.429 125.429 121.591 3.838 RESID 79 (K): CA 59.788 59.788 55.156 4.632 RESID 79 (K): H 8.695 8.695 8.616 0.079 RESID 80 (N): HA 4.790 4.790 4.972 -0.182 RESID 80 (N): C 175.317 175.317 174.995 0.322 RESID 80 (N): CA 53.704 53.704 52.960 0.744 RESID 80 (N): CB 38.854 38.854 39.592 -0.738 RESID 81 (S): N 113.408 113.408 120.090 -6.682 RESID 81 (S): HA 4.408 4.408 4.698 -0.290 RESID 81 (S): CA 59.296 59.296 58.835 0.461 RESID 81 (S): CB 64.171 64.171 64.303 -0.132 RESID 81 (S): H 7.715 7.715 8.793 -1.078 RESID 82 (S): N 117.894 117.894 117.722 0.172 RESID 82 (S): HA 4.541 4.541 4.627 -0.086 RESID 82 (S): C 174.196 174.196 172.685 1.511 RESID 82 (S): CA 58.767 58.767 58.179 0.588 RESID 82 (S): CB 64.382 64.382 63.661 0.721 RESID 82 (S): H 8.472 8.472 8.523 -0.051 RESID 83 (V): N 122.430 122.430 121.537 0.893 RESID 83 (V): HA 4.401 4.401 4.339 0.062 RESID 83 (V): C 174.614 174.614 173.289 1.325 RESID 83 (V): CA 62.532 62.532 61.374 1.158 RESID 83 (V): CB 34.388 34.388 34.518 -0.130 RESID 83 (V): H 7.686 7.686 7.451 0.235 RESID 84 (Q): N 123.141 123.141 125.781 -2.640 RESID 84 (Q): HA 4.787 4.787 5.008 -0.221 RESID 84 (Q): C 174.077 174.077 174.523 -0.446 RESID 84 (Q): CA 55.073 55.073 54.673 0.400 RESID 84 (Q): CB 32.723 32.723 33.225 -0.502 RESID 84 (Q): H 8.287 8.287 8.907 -0.620 RESID 85 (F): N 121.281 121.281 119.320 1.961 RESID 85 (F): HA 5.288 5.288 5.259 0.029 RESID 85 (F): C 175.063 175.063 175.708 -0.645 RESID 85 (F): CA 57.435 57.435 56.533 0.902 RESID 85 (F): CB 41.208 41.208 43.551 -2.344 RESID 85 (F): H 9.241 9.241 9.583 -0.342 RESID 86 (H): N 125.300 125.300 120.257 5.043 RESID 86 (H): HA 4.747 4.747 5.073 -0.326 RESID 86 (H): C 172.315 172.315 173.409 -1.094 RESID 86 (H): CA 52.353 52.353 55.460 -3.107 RESID 86 (H): CB 30.085 30.085 32.479 -2.394 RESID 86 (H): H 9.340 9.340 9.478 -0.138 RESID 87 (V): N 127.396 127.396 126.497 0.899 RESID 87 (V): HA 4.223 4.223 5.054 -0.831 RESID 87 (V): C 173.887 173.887 173.537 0.350 RESID 87 (V): CA 61.138 61.138 58.761 2.377 RESID 87 (V): CB 31.976 31.976 34.625 -2.649 RESID 87 (V): H 8.722 8.722 9.174 -0.452 RESID 88 (I): N 127.814 127.814 131.546 -3.732 RESID 88 (I): HA 3.785 3.785 4.231 -0.446 RESID 88 (I): C 174.542 174.542 175.419 -0.877 RESID 88 (I): CA 60.420 60.420 59.533 0.887 RESID 88 (I): CB 41.068 41.068 37.616 3.452 RESID 88 (I): H 8.605 8.605 8.632 -0.027 RESID 89 (F): N 125.156 125.156 129.059 -3.903 RESID 89 (F): HA 5.681 5.681 5.052 0.629 RESID 89 (F): C 175.138 175.138 175.731 -0.593 RESID 89 (F): CA 53.319 53.319 55.411 -2.092 RESID 89 (F): CB 39.410 39.410 37.573 1.837 RESID 89 (F): H 7.872 7.872 8.679 -0.807 RESID 90 (D): N 125.113 125.113 126.778 -1.665 RESID 90 (D): HA 4.811 4.811 4.871 -0.060 RESID 90 (D): C 176.988 176.988 175.728 1.260 RESID 90 (D): CA 54.501 54.501 54.129 0.372 RESID 90 (D): CB 42.286 42.286 41.258 1.028 RESID 90 (D): H 8.740 8.740 8.933 -0.193 RESID 91 (E): N 124.589 124.589 126.520 -1.931 RESID 91 (E): HA 4.374 4.374 4.600 -0.226 RESID 91 (E): C 175.801 175.801 174.975 0.826 RESID 91 (E): CA 57.471 57.471 54.228 3.243 RESID 91 (E): CB 31.192 31.192 29.928 1.264 RESID 91 (E): H 9.028 9.028 8.053 0.975 N HA C CA CB H RESID 9 (A): 1.455 0.018 0.925 1.120 -0.215 0.464 RESID 10 (V): -0.015 0.007 0.899 0.288 -0.358 0.182 RESID 11 (D): -2.598 -0.155 1.706 1.735 -0.090 -0.168 RESID 12 (V): 0.637 -0.376 0.921 2.745 -2.409 0.164 RESID 13 (E): 7.259 -0.078 0.550 1.042 -0.237 0.238 RESID 14 (I): 4.420 -0.205 0.088 -1.097 1.303 -0.657 RESID 15 (H): -1.745 0.262 0.906 0.974 -1.324 -0.971 RESID 16 (F): -8.264 0.645 ----- -1.954 2.071 -0.307 RESID 17 (P): ----- -0.180 2.821 0.841 -1.361 ----- RESID 18 (L): 9.491 -0.489 1.238 3.534 2.316 0.836 RESID 19 (K): -0.240 -0.486 3.026 3.468 -0.522 1.183 RESID 20 (R): -5.532 -0.177 1.355 1.107 -1.379 -0.956 RESID 21 (I): -0.117 0.291 -0.140 -1.891 2.188 -0.110 RESID 22 (A): 3.838 -0.241 0.939 1.782 0.667 -0.018 RESID 23 (A): -2.269 0.149 0.673 -0.608 0.021 -1.147 RESID 24 (E): 4.202 -0.243 1.330 3.264 -0.707 1.017 RESID 25 (G): -2.311 ----- 0.682 -0.440 ----- -0.045 RESID 26 (Y): -2.635 0.267 -1.771 -0.808 -0.586 -0.744 RESID 27 (A): 3.644 -0.460 -0.535 -0.724 0.016 -1.010 RESID 28 (E): -4.888 0.517 ----- -3.993 1.249 -0.839 RESID 29 (D): 1.714 0.067 -0.752 -2.796 0.517 -1.071 RESID 30 (E): 9.907 -0.273 -0.748 0.579 0.111 1.317 RESID 31 (L): -0.275 0.096 1.729 1.143 -0.546 0.490 RESID 32 (L): -0.753 -0.299 0.006 1.823 0.862 -1.191 RESID 33 (L): -5.257 0.025 3.049 0.196 0.794 -0.833 RESID 34 (N): 2.594 0.187 0.851 0.150 -0.081 0.435 RESID 35 (Q): -0.463 0.266 -0.769 -2.035 0.915 -0.532 RESID 36 (M): -2.031 0.387 -1.529 -2.385 -0.040 0.027 RESID 37 (G): -0.283 ----- 0.503 1.096 ----- -0.156 RESID 38 (K): 0.686 0.238 -2.544 -2.043 -0.835 0.931 RESID 39 (V): 7.649 0.129 ----- -2.017 1.482 -0.598 RESID 40 (N): 8.995 -0.071 1.258 -0.736 0.096 0.405 RESID 41 (D): -2.939 0.690 1.198 1.126 3.829 -0.223 RESID 42 (T): 1.690 0.290 ----- -4.477 2.272 -0.198 RESID 43 (P): ----- -0.145 -0.921 1.001 3.852 ----- RESID 44 (E): -0.878 -0.235 0.223 2.610 0.470 0.467 RESID 45 (E): 2.252 -0.130 -0.989 -1.809 1.777 -0.301 RESID 46 (E): 3.340 -0.830 1.625 1.874 -2.029 0.474 RESID 47 (G): -5.581 ----- 1.454 -0.231 ----- -0.464 RESID 48 (M): -0.457 0.114 ----- 0.238 1.272 0.057 RESID 50 (L): ----- 0.025 0.775 1.289 0.038 ----- RESID 51 (R): -6.090 0.083 0.751 2.372 2.294 -0.365 RESID 52 (A): -5.158 0.060 0.822 0.101 0.731 -1.045 RESID 53 (W): 4.657 -0.255 ----- 4.395 -0.334 0.721 RESID 54 (V): -2.247 -0.019 -0.128 1.257 0.648 1.307 RESID 55 (I): -1.183 -0.623 ----- 0.970 1.763 -0.640 RESID 56 (K): -0.853 -0.098 0.768 0.587 0.750 0.331 RESID 57 (C): -1.258 -0.188 1.900 0.211 0.438 0.051 RESID 58 (A): -0.136 -0.274 -0.867 0.410 -0.234 0.027 RESID 59 (H): -1.287 -0.710 -0.329 1.296 -1.870 -0.489 RESID 60 (E): -2.334 -0.141 0.624 1.196 0.913 1.035 RESID 61 (A): 1.057 -0.078 ----- 0.821 -0.491 -0.035 RESID 62 (L): 2.077 0.066 1.055 0.795 1.433 -0.702 RESID 63 (E): -0.114 -0.309 1.486 0.577 0.624 -0.168 RESID 64 (K): -3.014 -0.044 0.966 ----- ----- -0.191 RESID 65 (N): -3.254 0.006 ----- 0.441 -0.251 -0.492 RESID 66 (P): ----- -0.145 2.288 2.367 2.208 ----- RESID 67 (K): -4.743 -0.207 3.997 0.450 -2.945 0.178 RESID 68 (I): -3.987 -1.291 2.225 3.428 0.911 -0.844 RESID 69 (R): -9.068 0.272 1.462 0.106 -3.920 -0.078 RESID 70 (E): -5.049 0.161 -0.595 0.079 0.543 -0.901 RESID 71 (V): -2.529 0.075 ----- 0.716 -0.762 0.539 RESID 72 (Y): 4.168 0.489 2.589 2.827 0.963 0.563 RESID 73 (L): -2.197 0.330 0.623 0.051 0.359 0.284 RESID 74 (K): 0.241 0.330 ----- 0.935 0.252 0.617 RESID 75 (P): ----- 1.099 -0.392 0.730 0.960 ----- RESID 76 (R): -1.403 0.260 3.647 1.386 4.461 2.088 RESID 77 (A): 3.936 -0.498 3.251 4.054 -1.285 1.589 RESID 78 (V): 1.218 -0.247 ----- 0.242 -1.767 -0.198 RESID 79 (K): 3.838 ----- ----- 4.632 ----- 0.079 RESID 80 (N): ----- -0.182 0.322 0.744 -0.738 ----- RESID 81 (S): -6.682 -0.290 ----- 0.461 -0.132 -1.078 RESID 82 (S): 0.172 -0.086 1.511 0.588 0.721 -0.051 RESID 83 (V): 0.893 0.062 1.325 1.158 -0.130 0.235 RESID 84 (Q): -2.640 -0.221 -0.446 0.400 -0.502 -0.620 RESID 85 (F): 1.961 0.029 -0.645 0.902 -2.344 -0.342 RESID 86 (H): 5.043 -0.326 -1.094 -3.107 -2.394 -0.138 RESID 87 (V): 0.899 -0.831 0.350 2.377 -2.649 -0.452 RESID 88 (I): -3.732 -0.446 -0.877 0.887 3.452 -0.027 RESID 89 (F): -3.903 0.629 -0.593 -2.092 1.837 -0.807 RESID 90 (D): -1.665 -0.060 1.260 0.372 1.028 -0.193 RESID 91 (E): -1.931 -0.226 0.826 3.243 1.264 0.975 DATA CS_STAT_INFO N RMS: 3.896 ppm Count: 76 Average Difference: 0.290 +/- 3.911 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 84 Average Difference: 0.053 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.470 ppm Count: 69 Average Difference: -0.710 +/- 1.296 ppm DATA CS_STAT_INFO CA RMS: 1.869 ppm Count: 82 Average Difference: -0.599 +/- 1.781 ppm DATA CS_STAT_INFO CB RMS: 1.605 ppm Count: 78 Average Difference: -0.309 +/- 1.585 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 76 Average Difference: 0.041 +/- 0.698 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.352 4.352 4.952 -0.600 RESID 8 (P): C 176.467 176.467 175.515 0.952 RESID 8 (P): CA 63.363 63.363 62.801 0.562 RESID 8 (P): CB 32.389 32.389 30.167 2.222 RESID 9 (A): N 124.419 124.419 121.985 2.434 RESID 9 (A): HA 4.407 4.407 4.949 -0.542 RESID 9 (A): C 177.826 177.826 176.519 1.307 RESID 9 (A): CA 52.552 52.552 50.025 2.527 RESID 9 (A): CB 19.854 19.854 22.270 -2.417 RESID 9 (A): H 8.301 8.301 8.024 0.277 RESID 10 (V): N 120.778 120.778 120.950 -0.172 RESID 10 (V): HA 4.159 4.159 4.294 -0.135 RESID 10 (V): C 175.233 175.233 174.524 0.709 RESID 10 (V): CA 62.133 62.133 61.055 1.078 RESID 10 (V): CB 33.820 33.820 34.488 -0.668 RESID 10 (V): H 8.095 8.095 8.843 -0.748 RESID 11 (D): N 125.133 125.133 127.415 -2.282 RESID 11 (D): HA 5.032 5.032 5.052 -0.020 RESID 11 (D): C 176.892 176.892 175.175 1.717 RESID 11 (D): CA 54.593 54.593 52.989 1.604 RESID 11 (D): CB 42.662 42.662 42.256 0.406 RESID 11 (D): H 8.285 8.285 8.542 -0.257 RESID 12 (V): N 124.553 124.553 125.036 -0.483 RESID 12 (V): HA 4.125 4.125 4.282 -0.157 RESID 12 (V): C 175.226 175.226 174.235 0.991 RESID 12 (V): CA 62.622 62.622 60.722 1.900 RESID 12 (V): CB 33.328 33.328 34.798 -1.470 RESID 12 (V): H 8.615 8.615 8.580 0.035 RESID 13 (E): N 130.776 130.776 123.765 7.011 RESID 13 (E): HA 5.091 5.091 4.705 0.386 RESID 13 (E): C 175.853 175.853 174.836 1.017 RESID 13 (E): CA 56.269 56.269 55.432 0.837 RESID 13 (E): CB 31.636 31.636 30.989 0.647 RESID 13 (E): H 8.796 8.796 8.582 0.214 RESID 14 (I): N 128.969 128.969 123.636 5.333 RESID 14 (I): HA 4.373 4.373 4.541 -0.168 RESID 14 (I): C 174.048 174.048 173.942 0.106 RESID 14 (I): CA 58.779 58.779 59.482 -0.703 RESID 14 (I): CB 41.986 41.986 41.715 0.271 RESID 14 (I): H 8.602 8.602 9.003 -0.401 RESID 15 (H): N 124.354 124.354 124.658 -0.304 RESID 15 (H): HA 5.254 5.254 4.782 0.472 RESID 15 (H): C 174.830 174.830 173.368 1.462 RESID 15 (H): CA 54.387 54.387 54.055 0.332 RESID 15 (H): CB 30.504 30.504 31.668 -1.164 RESID 15 (H): H 8.926 8.926 9.446 -0.520 RESID 16 (F): N 117.887 117.887 125.948 -8.061 RESID 16 (F): HA 5.601 5.601 4.950 0.651 RESID 16 (F): CA 51.560 51.560 54.104 -2.544 RESID 16 (F): CB 42.990 42.990 41.464 1.526 RESID 16 (F): H 8.758 8.758 8.785 -0.027 RESID 17 (P): HA 4.759 4.759 4.939 -0.180 RESID 17 (P): C 178.833 178.833 176.595 2.238 RESID 17 (P): CA 63.058 63.058 62.117 0.941 RESID 17 (P): CB 31.960 31.960 32.915 -0.955 RESID 18 (L): N 131.092 131.092 123.586 7.506 RESID 18 (L): HA 3.746 3.746 4.271 -0.524 RESID 18 (L): C 177.657 177.657 176.707 0.950 RESID 18 (L): CA 59.042 59.042 55.286 3.756 RESID 18 (L): CB 43.774 43.774 41.473 2.301 RESID 18 (L): H 9.189 9.189 8.331 0.858 RESID 19 (K): N 113.358 113.358 113.120 0.238 RESID 19 (K): HA 3.915 3.915 4.398 -0.483 RESID 19 (K): C 179.580 179.580 176.418 3.162 RESID 19 (K): CA 59.475 59.475 56.098 3.377 RESID 19 (K): CB 32.676 32.676 32.988 -0.312 RESID 19 (K): H 8.967 8.967 7.641 1.326 RESID 20 (R): N 113.649 113.649 119.239 -5.590 RESID 20 (R): HA 4.352 4.352 4.557 -0.205 RESID 20 (R): C 179.148 179.148 177.899 1.249 RESID 20 (R): CA 57.803 57.803 56.661 1.142 RESID 20 (R): CB 31.130 31.130 32.325 -1.195 RESID 20 (R): H 7.118 7.118 8.185 -1.067 RESID 21 (I): N 117.305 117.305 116.578 0.727 RESID 21 (I): HA 4.318 4.318 4.011 0.307 RESID 21 (I): C 175.336 175.336 175.659 -0.323 RESID 21 (I): CA 59.592 59.592 61.691 -2.099 RESID 21 (I): CB 39.017 39.017 36.733 2.284 RESID 21 (I): H 7.752 7.752 7.942 -0.190 RESID 22 (A): N 123.637 123.637 119.995 3.642 RESID 22 (A): HA 4.087 4.087 4.372 -0.285 RESID 22 (A): C 177.701 177.701 176.518 1.183 RESID 22 (A): CA 53.390 53.390 51.703 1.687 RESID 22 (A): CB 20.048 20.048 19.121 0.927 RESID 22 (A): H 7.759 7.759 7.748 0.011 RESID 23 (A): N 120.182 120.182 122.690 -2.508 RESID 23 (A): HA 4.285 4.285 4.393 -0.108 RESID 23 (A): C 178.285 178.285 177.117 1.168 RESID 23 (A): CA 52.906 52.906 53.150 -0.244 RESID 23 (A): CB 20.190 20.190 20.668 -0.478 RESID 23 (A): H 6.732 6.732 7.959 -1.227 RESID 24 (E): N 119.837 119.837 116.437 3.400 RESID 24 (E): HA 4.165 4.165 4.489 -0.324 RESID 24 (E): C 179.026 179.026 177.659 1.367 RESID 24 (E): CA 59.482 59.482 56.035 3.447 RESID 24 (E): CB 29.977 29.977 31.164 -1.187 RESID 24 (E): H 8.830 8.830 7.788 1.042 RESID 25 (G): N 107.505 107.505 109.895 -2.390 RESID 25 (G): C 176.338 176.338 175.626 0.712 RESID 25 (G): CA 46.077 46.077 46.535 -0.458 RESID 25 (G): H 8.425 8.425 8.548 -0.123 RESID 26 (Y): N 119.505 119.505 122.628 -3.123 RESID 26 (Y): HA 4.256 4.256 3.967 0.289 RESID 26 (Y): C 176.005 176.005 177.629 -1.624 RESID 26 (Y): CA 60.714 60.714 61.730 -1.016 RESID 26 (Y): CB 37.497 37.497 38.253 -0.756 RESID 26 (Y): H 7.262 7.262 8.246 -0.984 RESID 27 (A): N 122.574 122.574 119.213 3.361 RESID 27 (A): HA 3.464 3.464 3.996 -0.532 RESID 27 (A): C 178.550 178.550 179.798 -1.248 RESID 27 (A): CA 54.172 54.172 54.959 -0.787 RESID 27 (A): CB 18.075 18.075 18.049 0.026 RESID 27 (A): H 6.867 6.867 7.910 -1.043 RESID 28 (E): N 114.244 114.244 118.957 -4.713 RESID 28 (E): HA 4.339 4.339 3.784 0.555 RESID 28 (E): CA 55.252 55.252 59.550 -4.298 RESID 28 (E): CB 30.445 30.445 29.433 1.012 RESID 28 (E): H 7.285 7.285 8.160 -0.875 RESID 29 (D): N 120.177 120.177 118.716 1.461 RESID 29 (D): HA 4.457 4.457 4.367 0.090 RESID 29 (D): C 177.771 177.771 179.281 -1.510 RESID 29 (D): CA 54.448 54.448 57.222 -2.774 RESID 29 (D): CB 41.689 41.689 40.937 0.752 RESID 29 (D): H 7.083 7.083 8.430 -1.347 RESID 30 (E): N 129.724 129.724 119.227 10.497 RESID 30 (E): HA 3.962 3.962 4.257 -0.295 RESID 30 (E): C 178.184 178.184 179.238 -1.054 RESID 30 (E): CA 59.356 59.356 58.823 0.533 RESID 30 (E): CB 30.281 30.281 30.450 -0.169 RESID 30 (E): H 9.081 9.081 7.760 1.321 RESID 31 (L): N 120.990 120.990 121.377 -0.387 RESID 31 (L): HA 4.159 4.159 4.105 0.054 RESID 31 (L): C 180.910 180.910 179.290 1.620 RESID 31 (L): CA 59.080 59.080 58.248 0.832 RESID 31 (L): CB 41.682 41.682 42.309 -0.628 RESID 31 (L): H 8.323 8.323 7.977 0.346 RESID 32 (L): N 116.856 116.856 119.369 -2.513 RESID 32 (L): HA 3.952 3.952 4.399 -0.447 RESID 32 (L): C 179.086 179.086 179.394 -0.308 RESID 32 (L): CA 58.018 58.018 57.605 0.413 RESID 32 (L): CB 40.951 40.951 41.233 -0.282 RESID 32 (L): H 7.225 7.225 8.457 -1.232 RESID 33 (L): N 117.769 117.769 121.361 -3.592 RESID 33 (L): HA 3.922 3.922 3.978 -0.056 RESID 33 (L): C 181.207 181.207 177.900 3.307 RESID 33 (L): CA 58.810 58.810 58.069 0.742 RESID 33 (L): CB 42.112 42.112 41.666 0.446 RESID 33 (L): H 6.943 6.943 8.424 -1.481 RESID 34 (N): N 118.848 118.848 116.256 2.592 RESID 34 (N): HA 4.536 4.536 4.379 0.157 RESID 34 (N): C 178.881 178.881 177.925 0.956 RESID 34 (N): CA 56.303 56.303 56.319 -0.016 RESID 34 (N): CB 38.580 38.580 38.651 -0.070 RESID 34 (N): H 8.320 8.320 7.961 0.359 RESID 35 (Q): N 118.808 118.808 119.325 -0.517 RESID 35 (Q): HA 4.347 4.347 4.054 0.293 RESID 35 (Q): C 177.483 177.483 178.248 -0.765 RESID 35 (Q): CA 57.275 57.275 59.010 -1.735 RESID 35 (Q): CB 29.878 29.878 28.924 0.954 RESID 35 (Q): H 8.053 8.053 8.710 -0.657 RESID 36 (M): N 116.334 116.334 118.026 -1.692 RESID 36 (M): HA 4.718 4.718 4.429 0.289 RESID 36 (M): C 177.424 177.424 178.853 -1.429 RESID 36 (M): CA 54.879 54.879 56.669 -1.790 RESID 36 (M): CB 31.263 31.263 31.451 -0.188 RESID 36 (M): H 7.596 7.596 8.108 -0.512 RESID 37 (G): N 106.238 106.238 105.827 0.411 RESID 37 (G): C 175.666 175.666 175.090 0.576 RESID 37 (G): CA 47.573 47.573 46.310 1.262 RESID 37 (G): H 7.827 7.827 7.918 -0.091 RESID 38 (K): N 120.688 120.688 120.469 0.219 RESID 38 (K): HA 4.413 4.413 4.170 0.243 RESID 38 (K): C 176.395 176.395 178.945 -2.550 RESID 38 (K): CA 56.332 56.332 58.248 -1.916 RESID 38 (K): CB 32.091 32.091 32.892 -0.800 RESID 38 (K): H 8.543 8.543 7.540 1.003 RESID 39 (V): N 123.143 123.143 114.440 8.703 RESID 39 (V): HA 4.077 4.077 3.751 0.326 RESID 39 (V): CA 62.829 62.829 65.171 -2.342 RESID 39 (V): CB 33.710 33.710 32.260 1.450 RESID 39 (V): H 7.711 7.711 8.406 -0.695 RESID 40 (N): N 125.464 125.464 115.541 9.923 RESID 40 (N): HA 4.783 4.783 4.852 -0.069 RESID 40 (N): C 174.870 174.870 173.798 1.072 RESID 40 (N): CA 53.494 53.494 53.800 -0.306 RESID 40 (N): CB 40.393 40.393 40.188 0.205 RESID 40 (N): H 8.692 8.692 8.227 0.465 RESID 41 (D): N 116.195 116.195 118.779 -2.584 RESID 41 (D): HA 5.133 5.133 4.506 0.627 RESID 41 (D): C 177.048 177.048 175.634 1.414 RESID 41 (D): CA 56.422 56.422 55.183 1.239 RESID 41 (D): CB 43.353 43.353 40.110 3.243 RESID 41 (D): H 8.403 8.403 8.698 -0.295 RESID 42 (T): N 111.139 111.139 107.633 3.506 RESID 42 (T): HA 4.646 4.646 4.410 0.236 RESID 42 (T): CA 57.844 57.844 63.025 -5.181 RESID 42 (T): CB 70.269 70.269 67.419 2.850 RESID 42 (T): H 7.532 7.532 7.771 -0.239 RESID 43 (P): HA 4.534 4.534 4.611 -0.077 RESID 43 (P): C 175.550 175.550 176.190 -0.640 RESID 43 (P): CA 63.124 63.124 62.038 1.086 RESID 43 (P): CB 34.450 34.450 29.976 4.474 RESID 44 (E): N 121.809 121.809 120.785 1.024 RESID 44 (E): HA 4.138 4.138 4.228 -0.090 RESID 44 (E): C 176.266 176.266 176.701 -0.435 RESID 44 (E): CA 58.583 58.583 56.732 1.851 RESID 44 (E): CB 30.878 30.878 29.922 0.956 RESID 44 (E): H 8.515 8.515 8.159 0.356 RESID 45 (E): N 122.167 122.167 125.730 -3.563 RESID 45 (E): HA 4.352 4.352 4.466 -0.114 RESID 45 (E): C 175.468 175.468 175.867 -0.399 RESID 45 (E): CA 54.805 54.805 55.000 -0.195 RESID 45 (E): CB 32.425 32.425 28.648 3.777 RESID 45 (E): H 8.406 8.406 8.683 -0.277 RESID 46 (E): N 123.100 123.100 120.054 3.046 RESID 46 (E): HA 3.748 3.748 3.946 -0.198 RESID 46 (E): C 177.108 177.108 175.514 1.594 RESID 46 (E): CA 57.786 57.786 57.579 0.207 RESID 46 (E): CB 28.617 28.617 27.639 0.979 RESID 46 (E): H 8.729 8.729 8.346 0.383 RESID 47 (G): N 102.684 102.684 104.271 -1.587 RESID 47 (G): C 174.278 174.278 173.232 1.046 RESID 47 (G): CA 45.972 45.972 45.251 0.721 RESID 47 (G): H 8.513 8.513 8.160 0.353 RESID 48 (M): N 120.460 120.460 121.675 -1.215 RESID 48 (M): HA 5.004 5.004 4.933 0.071 RESID 48 (M): CA 53.307 53.307 52.956 0.351 RESID 48 (M): CB 35.537 35.537 33.519 2.018 RESID 48 (M): H 8.056 8.056 8.195 -0.139 RESID 50 (L): HA 4.151 4.151 4.133 0.018 RESID 50 (L): C 179.381 179.381 178.809 0.572 RESID 50 (L): CA 59.884 59.884 58.321 1.563 RESID 50 (L): CB 40.795 40.795 40.918 -0.123 RESID 51 (R): N 113.058 113.058 119.632 -6.574 RESID 51 (R): HA 3.826 3.826 3.821 0.005 RESID 51 (R): C 178.376 178.376 177.773 0.603 RESID 51 (R): CA 61.473 61.473 59.059 2.414 RESID 51 (R): CB 31.095 31.095 28.646 2.449 RESID 51 (R): H 8.076 8.076 8.484 -0.408 RESID 52 (A): N 118.144 118.144 123.179 -5.035 RESID 52 (A): HA 4.090 4.090 4.006 0.084 RESID 52 (A): C 180.673 180.673 179.838 0.835 RESID 52 (A): CA 54.971 54.971 54.836 0.135 RESID 52 (A): CB 18.918 18.918 18.146 0.772 RESID 52 (A): H 7.095 7.095 8.087 -0.992 RESID 53 (W): N 121.809 121.809 116.182 5.627 RESID 53 (W): HA 4.309 4.309 4.609 -0.300 RESID 53 (W): CA 62.932 62.932 58.053 4.879 RESID 53 (W): CB 28.512 28.512 28.714 -0.202 RESID 53 (W): H 8.608 8.608 7.933 0.675 RESID 54 (V): N 120.508 120.508 122.606 -2.098 RESID 54 (V): HA 2.844 2.844 2.931 -0.087 RESID 54 (V): C 177.917 177.917 178.341 -0.424 RESID 54 (V): CA 67.434 67.434 65.921 1.513 RESID 54 (V): CB 31.517 31.517 30.374 1.143 RESID 54 (V): H 8.352 8.352 6.893 1.459 RESID 55 (I): N 118.131 118.131 119.603 -1.472 RESID 55 (I): HA 3.327 3.327 3.406 -0.079 RESID 55 (I): CA 66.790 66.790 65.546 1.244 RESID 55 (I): CB 39.269 39.269 37.282 1.987 RESID 55 (I): H 7.574 7.574 8.216 -0.642 RESID 56 (K): N 120.517 120.517 121.473 -0.956 RESID 56 (K): HA 4.052 4.052 4.058 -0.006 RESID 56 (K): C 179.574 179.574 178.509 1.065 RESID 56 (K): CA 60.575 60.575 60.015 0.560 RESID 56 (K): CB 33.131 33.131 32.270 0.861 RESID 56 (K): H 8.354 8.354 8.186 0.168 RESID 57 (C): N 116.239 116.239 117.312 -1.073 RESID 57 (C): HA 3.914 3.914 4.140 -0.226 RESID 57 (C): C 178.985 178.985 176.503 2.482 RESID 57 (C): CA 63.432 63.432 61.163 2.269 RESID 57 (C): CB 27.589 27.589 26.344 1.245 RESID 57 (C): H 8.501 8.501 8.343 0.158 RESID 58 (A): N 123.819 123.819 123.223 0.596 RESID 58 (A): HA 4.035 4.035 4.429 -0.394 RESID 58 (A): C 177.753 177.753 179.144 -1.391 RESID 58 (A): CA 56.077 56.077 55.659 0.418 RESID 58 (A): CB 18.229 18.229 18.198 0.031 RESID 58 (A): H 8.605 8.605 8.615 -0.010 RESID 59 (H): N 115.595 115.595 116.286 -0.691 RESID 59 (H): HA 3.515 3.515 4.187 -0.672 RESID 59 (H): C 177.271 177.271 177.374 -0.103 RESID 59 (H): CA 60.700 60.700 58.911 1.789 RESID 59 (H): CB 27.791 27.791 29.553 -1.762 RESID 59 (H): H 8.132 8.132 8.438 -0.306 RESID 60 (E): N 117.847 117.847 120.914 -3.067 RESID 60 (E): HA 3.774 3.774 4.211 -0.437 RESID 60 (E): C 179.157 179.157 178.305 0.852 RESID 60 (E): CA 59.774 59.774 58.546 1.228 RESID 60 (E): CB 29.897 29.897 29.323 0.574 RESID 60 (E): H 8.623 8.623 7.552 1.071 RESID 61 (A): N 122.193 122.193 120.329 1.864 RESID 61 (A): HA 4.063 4.063 4.117 -0.054 RESID 61 (A): CA 55.334 55.334 54.286 1.048 RESID 61 (A): CB 18.359 18.359 18.824 -0.465 RESID 61 (A): H 7.891 7.891 7.832 0.059 RESID 62 (L): N 120.135 120.135 119.076 1.059 RESID 62 (L): HA 3.961 3.961 3.781 0.180 RESID 62 (L): C 178.813 178.813 178.312 0.501 RESID 62 (L): CA 56.519 56.519 55.879 0.640 RESID 62 (L): CB 42.684 42.684 41.415 1.269 RESID 62 (L): H 7.080 7.080 7.226 -0.146 RESID 63 (E): N 118.288 118.288 119.071 -0.783 RESID 63 (E): HA 3.706 3.706 3.953 -0.247 RESID 63 (E): C 179.261 179.261 177.532 1.729 RESID 63 (E): CA 59.196 59.196 58.544 0.652 RESID 63 (E): CB 30.065 30.065 29.083 0.982 RESID 63 (E): H 7.594 7.594 7.778 -0.184 RESID 64 (K): N 116.167 116.167 118.553 -2.386 RESID 64 (K): HA 4.077 4.077 4.085 -0.008 RESID 64 (K): C 177.763 177.763 176.745 1.018 RESID 64 (K): H 7.342 7.342 7.531 -0.189 RESID 65 (N): N 113.899 113.899 116.478 -2.579 RESID 65 (N): HA 4.955 4.955 5.025 -0.070 RESID 65 (N): CA 50.853 50.853 50.622 0.231 RESID 65 (N): CB 39.463 39.463 39.172 0.291 RESID 65 (N): H 7.480 7.480 7.710 -0.230 RESID 66 (P): HA 4.595 4.595 4.542 0.053 RESID 66 (P): C 177.769 177.769 175.466 2.303 RESID 66 (P): CA 64.477 64.477 62.489 1.988 RESID 66 (P): CB 32.840 32.840 30.332 2.508 RESID 67 (K): N 115.189 115.189 121.021 -5.832 RESID 67 (K): HA 4.264 4.264 4.452 -0.188 RESID 67 (K): C 178.271 178.271 174.155 4.116 RESID 67 (K): CA 55.906 55.906 55.060 0.846 RESID 67 (K): CB 33.131 33.131 35.937 -2.806 RESID 67 (K): H 7.611 7.611 7.576 0.035 RESID 68 (I): N 118.905 118.905 123.557 -4.652 RESID 68 (I): HA 4.170 4.170 5.507 -1.337 RESID 68 (I): C 177.006 177.006 174.810 2.196 RESID 68 (I): CA 63.373 63.373 59.688 3.685 RESID 68 (I): CB 39.916 39.916 39.077 0.839 RESID 68 (I): H 7.662 7.662 8.463 -0.801 RESID 69 (R): N 119.690 119.690 128.346 -8.656 RESID 69 (R): HA 4.956 4.956 4.681 0.275 RESID 69 (R): C 175.294 175.294 173.847 1.447 RESID 69 (R): CA 54.493 54.493 54.758 -0.265 RESID 69 (R): CB 31.487 31.487 35.400 -3.913 RESID 69 (R): H 9.018 9.018 9.105 -0.087 RESID 70 (E): N 116.461 116.461 122.511 -6.050 RESID 70 (E): HA 4.961 4.961 4.818 0.143 RESID 70 (E): C 174.398 174.398 174.900 -0.502 RESID 70 (E): CA 54.537 54.537 54.665 -0.128 RESID 70 (E): CB 32.850 32.850 32.391 0.459 RESID 70 (E): H 7.565 7.565 8.550 -0.985 RESID 71 (V): N 116.838 116.838 119.614 -2.776 RESID 71 (V): HA 4.461 4.461 4.408 0.053 RESID 71 (V): CA 61.024 61.024 60.117 0.907 RESID 71 (V): CB 35.777 35.777 36.505 -0.729 RESID 71 (V): H 8.946 8.946 8.677 0.269 RESID 72 (Y): N 125.566 125.566 120.401 5.165 RESID 72 (Y): HA 5.433 5.433 4.900 0.533 RESID 72 (Y): C 176.183 176.183 173.854 2.329 RESID 72 (Y): CA 57.950 57.950 55.186 2.764 RESID 72 (Y): CB 40.213 40.213 39.270 0.943 RESID 72 (Y): H 8.689 8.689 7.854 0.835 RESID 73 (L): N 122.757 122.757 122.875 -0.118 RESID 73 (L): HA 5.020 5.020 4.762 0.258 RESID 73 (L): C 176.134 176.134 176.049 0.085 RESID 73 (L): CA 53.708 53.708 53.761 -0.053 RESID 73 (L): CB 46.349 46.349 46.297 0.052 RESID 73 (L): H 9.202 9.202 8.801 0.401 RESID 74 (K): N 124.941 124.941 122.179 2.762 RESID 74 (K): HA 5.336 5.336 4.970 0.366 RESID 74 (K): CA 53.473 53.473 52.578 0.895 RESID 74 (K): CB 34.986 34.986 34.681 0.305 RESID 74 (K): H 9.205 9.205 8.625 0.580 RESID 75 (P): HA 3.959 3.959 3.008 0.951 RESID 75 (P): C 176.549 176.549 176.719 -0.170 RESID 75 (P): CA 63.450 63.450 62.848 0.602 RESID 75 (P): CB 32.618 32.618 32.195 0.423 RESID 76 (R): N 122.429 122.429 121.348 1.081 RESID 76 (R): HA 4.408 4.408 4.048 0.360 RESID 76 (R): C 178.244 178.244 175.080 3.164 RESID 76 (R): CA 56.823 56.823 55.391 1.432 RESID 76 (R): CB 32.455 32.455 27.966 4.489 RESID 76 (R): H 10.063 10.063 7.859 2.204 RESID 77 (A): N 127.287 127.287 123.500 3.787 RESID 77 (A): HA 4.141 4.141 4.667 -0.526 RESID 77 (A): C 179.691 179.691 176.944 2.747 RESID 77 (A): CA 54.868 54.868 50.420 4.448 RESID 77 (A): CB 19.502 19.502 20.965 -1.463 RESID 77 (A): H 9.710 9.710 7.966 1.744 RESID 78 (V): N 118.326 118.326 118.121 0.205 RESID 78 (V): HA 4.021 4.021 4.079 -0.058 RESID 78 (V): CA 63.481 63.481 64.391 -0.910 RESID 78 (V): CB 32.599 32.599 32.152 0.447 RESID 78 (V): H 7.954 7.954 8.368 -0.414 RESID 79 (K): N 125.429 125.429 120.116 5.313 RESID 79 (K): CA 59.788 59.788 55.064 4.724 RESID 79 (K): H 8.695 8.695 7.860 0.835 RESID 80 (N): HA 4.790 4.790 4.815 -0.025 RESID 80 (N): C 175.317 175.317 176.449 -1.132 RESID 80 (N): CA 53.704 53.704 53.651 0.053 RESID 80 (N): CB 38.854 38.854 39.134 -0.280 RESID 81 (S): N 113.408 113.408 124.947 -11.539 RESID 81 (S): HA 4.408 4.408 4.538 -0.130 RESID 81 (S): CA 59.296 59.296 57.921 1.375 RESID 81 (S): CB 64.171 64.171 62.654 1.517 RESID 81 (S): H 7.715 7.715 8.962 -1.247 RESID 82 (S): N 117.894 117.894 113.451 4.443 RESID 82 (S): HA 4.541 4.541 4.088 0.453 RESID 82 (S): C 174.196 174.196 173.064 1.132 RESID 82 (S): CA 58.767 58.767 58.993 -0.227 RESID 82 (S): CB 64.382 64.382 61.773 2.609 RESID 82 (S): H 8.472 8.472 7.747 0.725 RESID 83 (V): N 122.430 122.430 119.437 2.993 RESID 83 (V): HA 4.401 4.401 4.587 -0.186 RESID 83 (V): C 174.614 174.614 174.243 0.371 RESID 83 (V): CA 62.532 62.532 60.096 2.436 RESID 83 (V): CB 34.388 34.388 34.835 -0.447 RESID 83 (V): H 7.686 7.686 8.065 -0.379 RESID 84 (Q): N 123.141 123.141 126.449 -3.308 RESID 84 (Q): HA 4.787 4.787 5.200 -0.413 RESID 84 (Q): C 174.077 174.077 175.074 -0.997 RESID 84 (Q): CA 55.073 55.073 54.363 0.710 RESID 84 (Q): CB 32.723 32.723 32.717 0.006 RESID 84 (Q): H 8.287 8.287 9.056 -0.769 RESID 85 (F): N 121.281 121.281 120.196 1.085 RESID 85 (F): HA 5.288 5.288 5.079 0.209 RESID 85 (F): C 175.063 175.063 175.311 -0.248 RESID 85 (F): CA 57.435 57.435 56.654 0.782 RESID 85 (F): CB 41.208 41.208 43.037 -1.829 RESID 85 (F): H 9.241 9.241 9.610 -0.369 RESID 86 (H): N 125.300 125.300 119.449 5.851 RESID 86 (H): HA 4.747 4.747 5.083 -0.336 RESID 86 (H): C 172.315 172.315 174.068 -1.753 RESID 86 (H): CA 52.353 52.353 55.884 -3.531 RESID 86 (H): CB 30.085 30.085 33.100 -3.015 RESID 86 (H): H 9.340 9.340 8.238 1.102 RESID 87 (V): N 127.396 127.396 123.551 3.845 RESID 87 (V): HA 4.223 4.223 5.191 -0.968 RESID 87 (V): C 173.887 173.887 173.504 0.383 RESID 87 (V): CA 61.138 61.138 59.839 1.299 RESID 87 (V): CB 31.976 31.976 36.048 -4.072 RESID 87 (V): H 8.722 8.722 9.414 -0.692 RESID 88 (I): N 127.814 127.814 130.798 -2.984 RESID 88 (I): HA 3.785 3.785 4.087 -0.302 RESID 88 (I): C 174.542 174.542 175.138 -0.596 RESID 88 (I): CA 60.420 60.420 59.715 0.705 RESID 88 (I): CB 41.068 41.068 37.865 3.203 RESID 88 (I): H 8.605 8.605 8.697 -0.092 RESID 89 (F): N 125.156 125.156 128.733 -3.577 RESID 89 (F): HA 5.681 5.681 5.075 0.606 RESID 89 (F): C 175.138 175.138 175.582 -0.444 RESID 89 (F): CA 53.319 53.319 55.192 -1.873 RESID 89 (F): CB 39.410 39.410 37.825 1.585 RESID 89 (F): H 7.872 7.872 8.890 -1.018 RESID 90 (D): N 125.113 125.113 126.539 -1.426 RESID 90 (D): HA 4.811 4.811 4.892 -0.081 RESID 90 (D): C 176.988 176.988 175.509 1.479 RESID 90 (D): CA 54.501 54.501 53.860 0.641 RESID 90 (D): CB 42.286 42.286 41.232 1.054 RESID 90 (D): H 8.740 8.740 8.445 0.295 RESID 91 (E): N 124.589 124.589 127.250 -2.661 RESID 91 (E): HA 4.374 4.374 4.568 -0.194 RESID 91 (E): C 175.801 175.801 175.188 0.613 RESID 91 (E): CA 57.471 57.471 53.853 3.618 RESID 91 (E): CB 31.192 31.192 29.529 1.663 RESID 91 (E): H 9.028 9.028 8.076 0.952 N HA C CA CB H RESID 9 (A): 2.434 -0.542 1.307 2.527 -2.417 0.277 RESID 10 (V): -0.172 -0.135 0.709 1.078 -0.668 -0.748 RESID 11 (D): -2.282 -0.020 1.717 1.604 0.406 -0.257 RESID 12 (V): -0.483 -0.157 0.991 1.900 -1.470 0.035 RESID 13 (E): 7.011 0.386 1.017 0.837 0.647 0.214 RESID 14 (I): 5.333 -0.168 0.106 -0.703 0.271 -0.401 RESID 15 (H): -0.304 0.472 1.462 0.332 -1.164 -0.520 RESID 16 (F): -8.061 0.651 ----- -2.544 1.526 -0.027 RESID 17 (P): ----- -0.180 2.238 0.941 -0.955 ----- RESID 18 (L): 7.506 -0.524 0.950 3.756 2.301 0.858 RESID 19 (K): 0.238 -0.483 3.162 3.377 -0.312 1.326 RESID 20 (R): -5.590 -0.205 1.249 1.142 -1.195 -1.067 RESID 21 (I): 0.727 0.307 -0.323 -2.099 2.284 -0.190 RESID 22 (A): 3.642 -0.285 1.183 1.687 0.927 0.011 RESID 23 (A): -2.508 -0.108 1.168 -0.244 -0.478 -1.227 RESID 24 (E): 3.400 -0.324 1.367 3.447 -1.187 1.042 RESID 25 (G): -2.390 ----- 0.712 -0.458 ----- -0.123 RESID 26 (Y): -3.123 0.289 -1.624 -1.016 -0.756 -0.984 RESID 27 (A): 3.361 -0.532 -1.248 -0.787 0.026 -1.043 RESID 28 (E): -4.713 0.555 ----- -4.298 1.012 -0.875 RESID 29 (D): 1.461 0.090 -1.510 -2.774 0.752 -1.347 RESID 30 (E): 10.497 -0.295 -1.054 0.533 -0.169 1.321 RESID 31 (L): -0.387 0.054 1.620 0.832 -0.628 0.346 RESID 32 (L): -2.513 -0.447 -0.308 0.413 -0.282 -1.232 RESID 33 (L): -3.592 -0.056 3.307 0.742 0.446 -1.481 RESID 34 (N): 2.592 0.157 0.956 -0.016 -0.070 0.359 RESID 35 (Q): -0.517 0.293 -0.765 -1.735 0.954 -0.657 RESID 36 (M): -1.692 0.289 -1.429 -1.790 -0.188 -0.512 RESID 37 (G): 0.411 ----- 0.576 1.262 ----- -0.091 RESID 38 (K): 0.219 0.243 -2.550 -1.916 -0.800 1.003 RESID 39 (V): 8.703 0.326 ----- -2.342 1.450 -0.695 RESID 40 (N): 9.923 -0.069 1.072 -0.306 0.205 0.465 RESID 41 (D): -2.584 0.627 1.414 1.239 3.243 -0.295 RESID 42 (T): 3.506 0.236 ----- -5.181 2.850 -0.239 RESID 43 (P): ----- -0.077 -0.640 1.086 4.474 ----- RESID 44 (E): 1.024 -0.090 -0.435 1.851 0.956 0.356 RESID 45 (E): -3.563 -0.114 -0.399 -0.195 3.777 -0.277 RESID 46 (E): 3.046 -0.198 1.594 0.207 0.979 0.383 RESID 47 (G): -1.587 ----- 1.046 0.721 ----- 0.353 RESID 48 (M): -1.215 0.071 ----- 0.351 2.018 -0.139 RESID 50 (L): ----- 0.018 0.572 1.563 -0.123 ----- RESID 51 (R): -6.574 0.005 0.603 2.414 2.449 -0.408 RESID 52 (A): -5.035 0.084 0.835 0.135 0.772 -0.992 RESID 53 (W): 5.627 -0.300 ----- 4.879 -0.202 0.675 RESID 54 (V): -2.098 -0.087 -0.424 1.513 1.143 1.459 RESID 55 (I): -1.472 -0.079 ----- 1.244 1.987 -0.642 RESID 56 (K): -0.956 -0.006 1.065 0.560 0.861 0.168 RESID 57 (C): -1.073 -0.226 2.482 2.269 1.245 0.158 RESID 58 (A): 0.596 -0.394 -1.391 0.418 0.031 -0.010 RESID 59 (H): -0.691 -0.672 -0.103 1.789 -1.762 -0.306 RESID 60 (E): -3.067 -0.437 0.852 1.228 0.574 1.071 RESID 61 (A): 1.864 -0.054 ----- 1.048 -0.465 0.059 RESID 62 (L): 1.059 0.180 0.501 0.640 1.269 -0.146 RESID 63 (E): -0.783 -0.247 1.729 0.652 0.982 -0.184 RESID 64 (K): -2.386 -0.008 1.018 ----- ----- -0.189 RESID 65 (N): -2.579 -0.070 ----- 0.231 0.291 -0.230 RESID 66 (P): ----- 0.053 2.303 1.988 2.508 ----- RESID 67 (K): -5.832 -0.188 4.116 0.846 -2.806 0.035 RESID 68 (I): -4.652 -1.337 2.196 3.685 0.839 -0.801 RESID 69 (R): -8.656 0.275 1.447 -0.265 -3.913 -0.087 RESID 70 (E): -6.050 0.143 -0.502 -0.128 0.459 -0.985 RESID 71 (V): -2.776 0.053 ----- 0.907 -0.729 0.269 RESID 72 (Y): 5.165 0.533 2.329 2.764 0.943 0.835 RESID 73 (L): -0.118 0.258 0.085 -0.053 0.052 0.401 RESID 74 (K): 2.762 0.366 ----- 0.895 0.305 0.580 RESID 75 (P): ----- 0.951 -0.170 0.602 0.423 ----- RESID 76 (R): 1.081 0.360 3.164 1.432 4.489 2.204 RESID 77 (A): 3.787 -0.526 2.747 4.448 -1.463 1.744 RESID 78 (V): 0.205 -0.058 ----- -0.910 0.447 -0.414 RESID 79 (K): 5.313 ----- ----- 4.724 ----- 0.835 RESID 80 (N): ----- -0.025 -1.132 0.053 -0.280 ----- RESID 81 (S): -11.539 -0.130 ----- 1.375 1.517 -1.247 RESID 82 (S): 4.443 0.453 1.132 -0.227 2.609 0.725 RESID 83 (V): 2.993 -0.186 0.371 2.436 -0.447 -0.379 RESID 84 (Q): -3.308 -0.413 -0.997 0.710 0.006 -0.769 RESID 85 (F): 1.085 0.209 -0.248 0.782 -1.829 -0.369 RESID 86 (H): 5.851 -0.336 -1.753 -3.531 -3.015 1.102 RESID 87 (V): 3.845 -0.968 0.383 1.299 -4.072 -0.692 RESID 88 (I): -2.984 -0.302 -0.596 0.705 3.203 -0.092 RESID 89 (F): -3.577 0.606 -0.444 -1.873 1.585 -1.018 RESID 90 (D): -1.426 -0.081 1.479 0.641 1.054 0.295 RESID 91 (E): -2.661 -0.194 0.613 3.618 1.663 0.952 DATA CS_STAT_INFO N RMS: 4.180 ppm Count: 76 Average Difference: 0.090 +/- 4.206 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 84 Average Difference: 0.039 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.477 ppm Count: 69 Average Difference: -0.636 +/- 1.343 ppm DATA CS_STAT_INFO CA RMS: 1.948 ppm Count: 82 Average Difference: -0.628 +/- 1.855 ppm DATA CS_STAT_INFO CB RMS: 1.713 ppm Count: 78 Average Difference: -0.431 +/- 1.668 ppm DATA CS_STAT_INFO HN RMS: 0.767 ppm Count: 76 Average Difference: 0.032 +/- 0.772 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.352 4.352 4.626 -0.274 RESID 8 (P): C 176.467 176.467 175.872 0.595 RESID 8 (P): CA 63.363 63.363 62.749 0.614 RESID 8 (P): CB 32.389 32.389 31.902 0.487 RESID 9 (A): N 124.419 124.419 127.885 -3.466 RESID 9 (A): HA 4.407 4.407 4.212 0.195 RESID 9 (A): C 177.826 177.826 177.333 0.493 RESID 9 (A): CA 52.552 52.552 53.578 -1.026 RESID 9 (A): CB 19.854 19.854 19.647 0.207 RESID 9 (A): H 8.301 8.301 8.450 -0.149 RESID 10 (V): N 120.778 120.778 119.375 1.403 RESID 10 (V): HA 4.159 4.159 4.222 -0.063 RESID 10 (V): C 175.233 175.233 174.132 1.101 RESID 10 (V): CA 62.133 62.133 61.139 0.994 RESID 10 (V): CB 33.820 33.820 32.602 1.218 RESID 10 (V): H 8.095 8.095 7.759 0.336 RESID 11 (D): N 125.133 125.133 128.231 -3.098 RESID 11 (D): HA 5.032 5.032 5.062 -0.030 RESID 11 (D): C 176.892 176.892 174.887 2.005 RESID 11 (D): CA 54.593 54.593 53.341 1.252 RESID 11 (D): CB 42.662 42.662 42.959 -0.297 RESID 11 (D): H 8.285 8.285 8.607 -0.322 RESID 12 (V): N 124.553 124.553 123.523 1.030 RESID 12 (V): HA 4.125 4.125 4.181 -0.056 RESID 12 (V): C 175.226 175.226 174.127 1.099 RESID 12 (V): CA 62.622 62.622 60.581 2.041 RESID 12 (V): CB 33.328 33.328 35.404 -2.075 RESID 12 (V): H 8.615 8.615 8.456 0.159 RESID 13 (E): N 130.776 130.776 125.318 5.458 RESID 13 (E): HA 5.091 5.091 5.018 0.073 RESID 13 (E): C 175.853 175.853 175.307 0.546 RESID 13 (E): CA 56.269 56.269 55.484 0.785 RESID 13 (E): CB 31.636 31.636 31.174 0.462 RESID 13 (E): H 8.796 8.796 8.338 0.458 RESID 14 (I): N 128.969 128.969 123.611 5.358 RESID 14 (I): HA 4.373 4.373 4.529 -0.156 RESID 14 (I): C 174.048 174.048 173.860 0.188 RESID 14 (I): CA 58.779 58.779 59.832 -1.053 RESID 14 (I): CB 41.986 41.986 41.925 0.061 RESID 14 (I): H 8.602 8.602 9.114 -0.512 RESID 15 (H): N 124.354 124.354 124.393 -0.039 RESID 15 (H): HA 5.254 5.254 4.916 0.338 RESID 15 (H): C 174.830 174.830 173.700 1.130 RESID 15 (H): CA 54.387 54.387 54.156 0.231 RESID 15 (H): CB 30.504 30.504 31.905 -1.401 RESID 15 (H): H 8.926 8.926 9.005 -0.079 RESID 16 (F): N 117.887 117.887 126.078 -8.191 RESID 16 (F): HA 5.601 5.601 4.916 0.685 RESID 16 (F): CA 51.560 51.560 53.441 -1.881 RESID 16 (F): CB 42.990 42.990 40.852 2.138 RESID 16 (F): H 8.758 8.758 9.061 -0.303 RESID 17 (P): HA 4.759 4.759 4.906 -0.147 RESID 17 (P): C 178.833 178.833 176.005 2.828 RESID 17 (P): CA 63.058 63.058 62.057 1.001 RESID 17 (P): CB 31.960 31.960 33.291 -1.331 RESID 18 (L): N 131.092 131.092 121.319 9.773 RESID 18 (L): HA 3.746 3.746 4.143 -0.397 RESID 18 (L): C 177.657 177.657 176.578 1.079 RESID 18 (L): CA 59.042 59.042 55.814 3.228 RESID 18 (L): CB 43.774 43.774 41.477 2.297 RESID 18 (L): H 9.189 9.189 8.648 0.541 RESID 19 (K): N 113.358 113.358 115.440 -2.082 RESID 19 (K): HA 3.915 3.915 4.316 -0.401 RESID 19 (K): C 179.580 179.580 177.226 2.354 RESID 19 (K): CA 59.475 59.475 56.620 2.855 RESID 19 (K): CB 32.676 32.676 32.711 -0.035 RESID 19 (K): H 8.967 8.967 7.816 1.151 RESID 20 (R): N 113.649 113.649 119.173 -5.524 RESID 20 (R): HA 4.352 4.352 4.455 -0.103 RESID 20 (R): C 179.148 179.148 178.210 0.938 RESID 20 (R): CA 57.803 57.803 56.495 1.308 RESID 20 (R): CB 31.130 31.130 31.390 -0.260 RESID 20 (R): H 7.118 7.118 7.848 -0.730 RESID 21 (I): N 117.305 117.305 115.759 1.546 RESID 21 (I): HA 4.318 4.318 3.944 0.374 RESID 21 (I): C 175.336 175.336 175.167 0.169 RESID 21 (I): CA 59.592 59.592 61.427 -1.835 RESID 21 (I): CB 39.017 39.017 36.664 2.353 RESID 21 (I): H 7.752 7.752 7.688 0.064 RESID 22 (A): N 123.637 123.637 118.929 4.708 RESID 22 (A): HA 4.087 4.087 4.466 -0.379 RESID 22 (A): C 177.701 177.701 176.224 1.477 RESID 22 (A): CA 53.390 53.390 51.161 2.229 RESID 22 (A): CB 20.048 20.048 19.483 0.565 RESID 22 (A): H 7.759 7.759 7.711 0.048 RESID 23 (A): N 120.182 120.182 122.836 -2.654 RESID 23 (A): HA 4.285 4.285 4.325 -0.040 RESID 23 (A): C 178.285 178.285 177.183 1.102 RESID 23 (A): CA 52.906 52.906 53.241 -0.335 RESID 23 (A): CB 20.190 20.190 20.701 -0.511 RESID 23 (A): H 6.732 6.732 8.089 -1.357 RESID 24 (E): N 119.837 119.837 115.695 4.142 RESID 24 (E): HA 4.165 4.165 4.411 -0.246 RESID 24 (E): C 179.026 179.026 177.414 1.612 RESID 24 (E): CA 59.482 59.482 56.333 3.149 RESID 24 (E): CB 29.977 29.977 30.725 -0.748 RESID 24 (E): H 8.830 8.830 7.721 1.109 RESID 25 (G): N 107.505 107.505 109.855 -2.350 RESID 25 (G): C 176.338 176.338 175.613 0.725 RESID 25 (G): CA 46.077 46.077 46.635 -0.558 RESID 25 (G): H 8.425 8.425 8.551 -0.126 RESID 26 (Y): N 119.505 119.505 122.149 -2.644 RESID 26 (Y): HA 4.256 4.256 3.973 0.283 RESID 26 (Y): C 176.005 176.005 177.803 -1.798 RESID 26 (Y): CA 60.714 60.714 61.436 -0.722 RESID 26 (Y): CB 37.497 37.497 38.044 -0.547 RESID 26 (Y): H 7.262 7.262 8.134 -0.872 RESID 27 (A): N 122.574 122.574 119.258 3.316 RESID 27 (A): HA 3.464 3.464 3.947 -0.483 RESID 27 (A): C 178.550 178.550 179.714 -1.164 RESID 27 (A): CA 54.172 54.172 54.791 -0.619 RESID 27 (A): CB 18.075 18.075 17.955 0.120 RESID 27 (A): H 6.867 6.867 7.690 -0.823 RESID 28 (E): N 114.244 114.244 118.659 -4.415 RESID 28 (E): HA 4.339 4.339 3.792 0.547 RESID 28 (E): CA 55.252 55.252 59.348 -4.096 RESID 28 (E): CB 30.445 30.445 29.212 1.233 RESID 28 (E): H 7.285 7.285 8.180 -0.895 RESID 29 (D): N 120.177 120.177 119.212 0.965 RESID 29 (D): HA 4.457 4.457 4.375 0.082 RESID 29 (D): C 177.771 177.771 178.675 -0.904 RESID 29 (D): CA 54.448 54.448 57.294 -2.846 RESID 29 (D): CB 41.689 41.689 41.133 0.556 RESID 29 (D): H 7.083 7.083 8.225 -1.142 RESID 30 (E): N 129.724 129.724 119.163 10.561 RESID 30 (E): HA 3.962 3.962 4.207 -0.245 RESID 30 (E): C 178.184 178.184 178.971 -0.787 RESID 30 (E): CA 59.356 59.356 58.862 0.494 RESID 30 (E): CB 30.281 30.281 30.163 0.118 RESID 30 (E): H 9.081 9.081 7.738 1.343 RESID 31 (L): N 120.990 120.990 121.227 -0.237 RESID 31 (L): HA 4.159 4.159 4.069 0.090 RESID 31 (L): C 180.910 180.910 179.088 1.822 RESID 31 (L): CA 59.080 59.080 57.994 1.086 RESID 31 (L): CB 41.682 41.682 42.254 -0.572 RESID 31 (L): H 8.323 8.323 7.897 0.426 RESID 32 (L): N 116.856 116.856 118.435 -1.579 RESID 32 (L): HA 3.952 3.952 4.250 -0.298 RESID 32 (L): C 179.086 179.086 179.504 -0.418 RESID 32 (L): CA 58.018 58.018 56.439 1.579 RESID 32 (L): CB 40.951 40.951 40.138 0.813 RESID 32 (L): H 7.225 7.225 8.384 -1.159 RESID 33 (L): N 117.769 117.769 122.213 -4.444 RESID 33 (L): HA 3.922 3.922 3.824 0.098 RESID 33 (L): C 181.207 181.207 178.174 3.033 RESID 33 (L): CA 58.810 58.810 58.519 0.291 RESID 33 (L): CB 42.112 42.112 41.580 0.532 RESID 33 (L): H 6.943 6.943 7.911 -0.968 RESID 34 (N): N 118.848 118.848 115.895 2.953 RESID 34 (N): HA 4.536 4.536 4.363 0.173 RESID 34 (N): C 178.881 178.881 177.909 0.972 RESID 34 (N): CA 56.303 56.303 56.245 0.058 RESID 34 (N): CB 38.580 38.580 38.716 -0.136 RESID 34 (N): H 8.320 8.320 7.929 0.391 RESID 35 (Q): N 118.808 118.808 118.958 -0.150 RESID 35 (Q): HA 4.347 4.347 4.278 0.069 RESID 35 (Q): C 177.483 177.483 178.527 -1.044 RESID 35 (Q): CA 57.275 57.275 58.672 -1.397 RESID 35 (Q): CB 29.878 29.878 28.697 1.181 RESID 35 (Q): H 8.053 8.053 8.608 -0.555 RESID 36 (M): N 116.334 116.334 119.885 -3.551 RESID 36 (M): HA 4.718 4.718 4.405 0.313 RESID 36 (M): C 177.424 177.424 178.997 -1.573 RESID 36 (M): CA 54.879 54.879 56.949 -2.070 RESID 36 (M): CB 31.263 31.263 31.248 0.015 RESID 36 (M): H 7.596 7.596 7.618 -0.022 RESID 37 (G): N 106.238 106.238 105.919 0.319 RESID 37 (G): C 175.666 175.666 175.170 0.496 RESID 37 (G): CA 47.573 47.573 46.318 1.255 RESID 37 (G): H 7.827 7.827 8.118 -0.291 RESID 38 (K): N 120.688 120.688 120.203 0.485 RESID 38 (K): HA 4.413 4.413 4.136 0.277 RESID 38 (K): C 176.395 176.395 178.783 -2.388 RESID 38 (K): CA 56.332 56.332 58.472 -2.140 RESID 38 (K): CB 32.091 32.091 32.851 -0.760 RESID 38 (K): H 8.543 8.543 7.609 0.934 RESID 39 (V): N 123.143 123.143 115.638 7.505 RESID 39 (V): HA 4.077 4.077 3.840 0.237 RESID 39 (V): CA 62.829 62.829 65.073 -2.244 RESID 39 (V): CB 33.710 33.710 31.876 1.834 RESID 39 (V): H 7.711 7.711 8.297 -0.586 RESID 40 (N): N 125.464 125.464 117.077 8.387 RESID 40 (N): HA 4.783 4.783 4.880 -0.097 RESID 40 (N): C 174.870 174.870 173.843 1.027 RESID 40 (N): CA 53.494 53.494 53.473 0.021 RESID 40 (N): CB 40.393 40.393 40.490 -0.097 RESID 40 (N): H 8.692 8.692 8.256 0.436 RESID 41 (D): N 116.195 116.195 117.339 -1.144 RESID 41 (D): HA 5.133 5.133 4.511 0.622 RESID 41 (D): C 177.048 177.048 175.446 1.602 RESID 41 (D): CA 56.422 56.422 55.247 1.175 RESID 41 (D): CB 43.353 43.353 40.402 2.951 RESID 41 (D): H 8.403 8.403 8.518 -0.115 RESID 42 (T): N 111.139 111.139 107.622 3.517 RESID 42 (T): HA 4.646 4.646 4.446 0.200 RESID 42 (T): CA 57.844 57.844 63.093 -5.248 RESID 42 (T): CB 70.269 70.269 68.212 2.057 RESID 42 (T): H 7.532 7.532 7.715 -0.183 RESID 43 (P): HA 4.534 4.534 4.563 -0.029 RESID 43 (P): C 175.550 175.550 176.628 -1.078 RESID 43 (P): CA 63.124 63.124 62.423 0.701 RESID 43 (P): CB 34.450 34.450 30.499 3.951 RESID 44 (E): N 121.809 121.809 121.792 0.017 RESID 44 (E): HA 4.138 4.138 4.284 -0.146 RESID 44 (E): C 176.266 176.266 175.752 0.514 RESID 44 (E): CA 58.583 58.583 55.650 2.933 RESID 44 (E): CB 30.878 30.878 30.348 0.530 RESID 44 (E): H 8.515 8.515 8.144 0.371 RESID 45 (E): N 122.167 122.167 120.216 1.951 RESID 45 (E): HA 4.352 4.352 4.645 -0.293 RESID 45 (E): C 175.468 175.468 177.053 -1.585 RESID 45 (E): CA 54.805 54.805 54.119 0.686 RESID 45 (E): CB 32.425 32.425 30.945 1.480 RESID 45 (E): H 8.406 8.406 8.186 0.220 RESID 46 (E): N 123.100 123.100 121.282 1.818 RESID 46 (E): HA 3.748 3.748 4.298 -0.550 RESID 46 (E): C 177.108 177.108 176.155 0.953 RESID 46 (E): CA 57.786 57.786 55.989 1.797 RESID 46 (E): CB 28.617 28.617 27.863 0.754 RESID 46 (E): H 8.729 8.729 8.696 0.033 RESID 47 (G): N 102.684 102.684 108.042 -5.358 RESID 47 (G): C 174.278 174.278 173.135 1.143 RESID 47 (G): CA 45.972 45.972 45.673 0.299 RESID 47 (G): H 8.513 8.513 8.149 0.364 RESID 48 (M): N 120.460 120.460 121.798 -1.338 RESID 48 (M): HA 5.004 5.004 4.957 0.047 RESID 48 (M): CA 53.307 53.307 52.755 0.552 RESID 48 (M): CB 35.537 35.537 34.093 1.444 RESID 48 (M): H 8.056 8.056 8.004 0.052 RESID 50 (L): HA 4.151 4.151 3.923 0.228 RESID 50 (L): C 179.381 179.381 178.556 0.825 RESID 50 (L): CA 59.884 59.884 58.347 1.537 RESID 50 (L): CB 40.795 40.795 40.597 0.197 RESID 51 (R): N 113.058 113.058 118.965 -5.907 RESID 51 (R): HA 3.826 3.826 3.833 -0.007 RESID 51 (R): C 178.376 178.376 177.890 0.486 RESID 51 (R): CA 61.473 61.473 59.096 2.377 RESID 51 (R): CB 31.095 31.095 28.666 2.429 RESID 51 (R): H 8.076 8.076 8.352 -0.276 RESID 52 (A): N 118.144 118.144 124.076 -5.932 RESID 52 (A): HA 4.090 4.090 4.039 0.051 RESID 52 (A): C 180.673 180.673 179.760 0.913 RESID 52 (A): CA 54.971 54.971 54.792 0.179 RESID 52 (A): CB 18.918 18.918 18.506 0.412 RESID 52 (A): H 7.095 7.095 7.662 -0.567 RESID 53 (W): N 121.809 121.809 117.057 4.752 RESID 53 (W): HA 4.309 4.309 4.520 -0.211 RESID 53 (W): CA 62.932 62.932 58.514 4.418 RESID 53 (W): CB 28.512 28.512 28.862 -0.350 RESID 53 (W): H 8.608 8.608 7.833 0.775 RESID 54 (V): N 120.508 120.508 122.624 -2.116 RESID 54 (V): HA 2.844 2.844 2.900 -0.056 RESID 54 (V): C 177.917 177.917 178.147 -0.230 RESID 54 (V): CA 67.434 67.434 66.189 1.245 RESID 54 (V): CB 31.517 31.517 31.105 0.412 RESID 54 (V): H 8.352 8.352 7.444 0.908 RESID 55 (I): N 118.131 118.131 120.503 -2.372 RESID 55 (I): HA 3.327 3.327 3.935 -0.608 RESID 55 (I): CA 66.790 66.790 65.863 0.927 RESID 55 (I): CB 39.269 39.269 37.567 1.702 RESID 55 (I): H 7.574 7.574 8.448 -0.874 RESID 56 (K): N 120.517 120.517 120.837 -0.320 RESID 56 (K): HA 4.052 4.052 4.299 -0.247 RESID 56 (K): C 179.574 179.574 179.121 0.453 RESID 56 (K): CA 60.575 60.575 59.712 0.863 RESID 56 (K): CB 33.131 33.131 31.698 1.433 RESID 56 (K): H 8.354 8.354 8.366 -0.012 RESID 57 (C): N 116.239 116.239 117.505 -1.266 RESID 57 (C): HA 3.914 3.914 4.290 -0.376 RESID 57 (C): C 178.985 178.985 177.116 1.869 RESID 57 (C): CA 63.432 63.432 62.042 1.390 RESID 57 (C): CB 27.589 27.589 26.231 1.358 RESID 57 (C): H 8.501 8.501 8.091 0.410 RESID 58 (A): N 123.819 123.819 123.088 0.731 RESID 58 (A): HA 4.035 4.035 4.075 -0.040 RESID 58 (A): C 177.753 177.753 178.851 -1.098 RESID 58 (A): CA 56.077 56.077 55.371 0.706 RESID 58 (A): CB 18.229 18.229 18.093 0.136 RESID 58 (A): H 8.605 8.605 8.524 0.081 RESID 59 (H): N 115.595 115.595 118.688 -3.093 RESID 59 (H): HA 3.515 3.515 4.046 -0.531 RESID 59 (H): C 177.271 177.271 177.530 -0.259 RESID 59 (H): CA 60.700 60.700 60.176 0.524 RESID 59 (H): CB 27.791 27.791 29.999 -2.208 RESID 59 (H): H 8.132 8.132 8.764 -0.632 RESID 60 (E): N 117.847 117.847 118.617 -0.770 RESID 60 (E): HA 3.774 3.774 3.680 0.094 RESID 60 (E): C 179.157 179.157 177.501 1.656 RESID 60 (E): CA 59.774 59.774 58.424 1.350 RESID 60 (E): CB 29.897 29.897 29.216 0.681 RESID 60 (E): H 8.623 8.623 8.489 0.134 RESID 61 (A): N 122.193 122.193 120.514 1.679 RESID 61 (A): HA 4.063 4.063 4.306 -0.243 RESID 61 (A): CA 55.334 55.334 54.186 1.148 RESID 61 (A): CB 18.359 18.359 19.254 -0.895 RESID 61 (A): H 7.891 7.891 7.457 0.434 RESID 62 (L): N 120.135 120.135 120.483 -0.348 RESID 62 (L): HA 3.961 3.961 4.179 -0.218 RESID 62 (L): C 178.813 178.813 178.346 0.467 RESID 62 (L): CA 56.519 56.519 55.946 0.573 RESID 62 (L): CB 42.684 42.684 41.734 0.950 RESID 62 (L): H 7.080 7.080 7.972 -0.892 RESID 63 (E): N 118.288 118.288 118.933 -0.645 RESID 63 (E): HA 3.706 3.706 3.953 -0.247 RESID 63 (E): C 179.261 179.261 177.606 1.655 RESID 63 (E): CA 59.196 59.196 58.432 0.764 RESID 63 (E): CB 30.065 30.065 29.212 0.853 RESID 63 (E): H 7.594 7.594 8.083 -0.489 RESID 64 (K): N 116.167 116.167 119.665 -3.498 RESID 64 (K): HA 4.077 4.077 4.095 -0.018 RESID 64 (K): C 177.763 177.763 176.708 1.055 RESID 64 (K): H 7.342 7.342 7.713 -0.371 RESID 65 (N): N 113.899 113.899 116.017 -2.118 RESID 65 (N): HA 4.955 4.955 5.015 -0.060 RESID 65 (N): CA 50.853 50.853 50.466 0.387 RESID 65 (N): CB 39.463 39.463 40.358 -0.895 RESID 65 (N): H 7.480 7.480 7.794 -0.314 RESID 66 (P): HA 4.595 4.595 4.809 -0.214 RESID 66 (P): C 177.769 177.769 175.492 2.277 RESID 66 (P): CA 64.477 64.477 62.286 2.191 RESID 66 (P): CB 32.840 32.840 30.543 2.297 RESID 67 (K): N 115.189 115.189 121.445 -6.256 RESID 67 (K): HA 4.264 4.264 4.425 -0.161 RESID 67 (K): C 178.271 178.271 174.130 4.141 RESID 67 (K): CA 55.906 55.906 55.309 0.597 RESID 67 (K): CB 33.131 33.131 35.881 -2.750 RESID 67 (K): H 7.611 7.611 7.691 -0.080 RESID 68 (I): N 118.905 118.905 123.366 -4.461 RESID 68 (I): HA 4.170 4.170 5.377 -1.207 RESID 68 (I): C 177.006 177.006 174.865 2.141 RESID 68 (I): CA 63.373 63.373 59.684 3.689 RESID 68 (I): CB 39.916 39.916 38.971 0.945 RESID 68 (I): H 7.662 7.662 8.448 -0.786 RESID 69 (R): N 119.690 119.690 128.640 -8.950 RESID 69 (R): HA 4.956 4.956 4.658 0.298 RESID 69 (R): C 175.294 175.294 173.916 1.378 RESID 69 (R): CA 54.493 54.493 54.975 -0.482 RESID 69 (R): CB 31.487 31.487 35.208 -3.721 RESID 69 (R): H 9.018 9.018 9.096 -0.078 RESID 70 (E): N 116.461 116.461 121.939 -5.478 RESID 70 (E): HA 4.961 4.961 4.662 0.299 RESID 70 (E): C 174.398 174.398 175.009 -0.611 RESID 70 (E): CA 54.537 54.537 54.818 -0.281 RESID 70 (E): CB 32.850 32.850 32.184 0.666 RESID 70 (E): H 7.565 7.565 8.441 -0.876 RESID 71 (V): N 116.838 116.838 120.577 -3.739 RESID 71 (V): HA 4.461 4.461 4.466 -0.005 RESID 71 (V): CA 61.024 61.024 60.142 0.882 RESID 71 (V): CB 35.777 35.777 36.070 -0.293 RESID 71 (V): H 8.946 8.946 8.644 0.302 RESID 72 (Y): N 125.566 125.566 121.157 4.409 RESID 72 (Y): HA 5.433 5.433 4.953 0.480 RESID 72 (Y): C 176.183 176.183 173.336 2.847 RESID 72 (Y): CA 57.950 57.950 55.647 2.303 RESID 72 (Y): CB 40.213 40.213 39.108 1.105 RESID 72 (Y): H 8.689 8.689 8.437 0.252 RESID 73 (L): N 122.757 122.757 125.631 -2.874 RESID 73 (L): HA 5.020 5.020 4.684 0.336 RESID 73 (L): C 176.134 176.134 175.869 0.265 RESID 73 (L): CA 53.708 53.708 54.032 -0.324 RESID 73 (L): CB 46.349 46.349 44.261 2.087 RESID 73 (L): H 9.202 9.202 8.779 0.423 RESID 74 (K): N 124.941 124.941 125.653 -0.712 RESID 74 (K): HA 5.336 5.336 5.169 0.167 RESID 74 (K): CA 53.473 53.473 52.222 1.251 RESID 74 (K): CB 34.986 34.986 33.994 0.992 RESID 74 (K): H 9.205 9.205 8.562 0.643 RESID 75 (P): HA 3.959 3.959 2.311 1.648 RESID 75 (P): C 176.549 176.549 176.963 -0.414 RESID 75 (P): CA 63.450 63.450 62.083 1.367 RESID 75 (P): CB 32.618 32.618 31.508 1.110 RESID 76 (R): N 122.429 122.429 123.230 -0.801 RESID 76 (R): HA 4.408 4.408 4.104 0.304 RESID 76 (R): C 178.244 178.244 174.777 3.467 RESID 76 (R): CA 56.823 56.823 55.587 1.236 RESID 76 (R): CB 32.455 32.455 27.805 4.650 RESID 76 (R): H 10.063 10.063 8.115 1.948 RESID 77 (A): N 127.287 127.287 123.764 3.523 RESID 77 (A): HA 4.141 4.141 4.621 -0.480 RESID 77 (A): C 179.691 179.691 177.109 2.582 RESID 77 (A): CA 54.868 54.868 50.621 4.247 RESID 77 (A): CB 19.502 19.502 20.756 -1.254 RESID 77 (A): H 9.710 9.710 8.136 1.574 RESID 78 (V): N 118.326 118.326 117.667 0.659 RESID 78 (V): HA 4.021 4.021 4.145 -0.124 RESID 78 (V): CA 63.481 63.481 64.283 -0.802 RESID 78 (V): CB 32.599 32.599 32.473 0.126 RESID 78 (V): H 7.954 7.954 8.244 -0.290 RESID 79 (K): N 125.429 125.429 120.480 4.949 RESID 79 (K): CA 59.788 59.788 54.880 4.908 RESID 79 (K): H 8.695 8.695 7.832 0.863 RESID 80 (N): HA 4.790 4.790 4.799 -0.009 RESID 80 (N): C 175.317 175.317 176.426 -1.109 RESID 80 (N): CA 53.704 53.704 53.611 0.093 RESID 80 (N): CB 38.854 38.854 39.460 -0.606 RESID 81 (S): N 113.408 113.408 122.335 -8.927 RESID 81 (S): HA 4.408 4.408 4.423 -0.015 RESID 81 (S): CA 59.296 59.296 57.662 1.634 RESID 81 (S): CB 64.171 64.171 62.533 1.638 RESID 81 (S): H 7.715 7.715 9.065 -1.350 RESID 82 (S): N 117.894 117.894 114.677 3.217 RESID 82 (S): HA 4.541 4.541 4.076 0.465 RESID 82 (S): C 174.196 174.196 172.941 1.255 RESID 82 (S): CA 58.767 58.767 59.243 -0.476 RESID 82 (S): CB 64.382 64.382 61.356 3.026 RESID 82 (S): H 8.472 8.472 8.073 0.399 RESID 83 (V): N 122.430 122.430 120.360 2.070 RESID 83 (V): HA 4.401 4.401 4.242 0.159 RESID 83 (V): C 174.614 174.614 174.607 0.007 RESID 83 (V): CA 62.532 62.532 62.223 0.309 RESID 83 (V): CB 34.388 34.388 33.001 1.387 RESID 83 (V): H 7.686 7.686 8.492 -0.806 RESID 84 (Q): N 123.141 123.141 125.925 -2.784 RESID 84 (Q): HA 4.787 4.787 5.049 -0.262 RESID 84 (Q): C 174.077 174.077 175.076 -0.999 RESID 84 (Q): CA 55.073 55.073 54.791 0.282 RESID 84 (Q): CB 32.723 32.723 31.082 1.641 RESID 84 (Q): H 8.287 8.287 8.833 -0.546 RESID 85 (F): N 121.281 121.281 121.789 -0.508 RESID 85 (F): HA 5.288 5.288 4.971 0.317 RESID 85 (F): C 175.063 175.063 175.398 -0.335 RESID 85 (F): CA 57.435 57.435 56.680 0.755 RESID 85 (F): CB 41.208 41.208 43.103 -1.895 RESID 85 (F): H 9.241 9.241 9.603 -0.362 RESID 86 (H): N 125.300 125.300 122.526 2.774 RESID 86 (H): HA 4.747 4.747 5.047 -0.300 RESID 86 (H): C 172.315 172.315 172.911 -0.596 RESID 86 (H): CA 52.353 52.353 55.094 -2.741 RESID 86 (H): CB 30.085 30.085 32.962 -2.877 RESID 86 (H): H 9.340 9.340 8.784 0.556 RESID 87 (V): N 127.396 127.396 128.311 -0.915 RESID 87 (V): HA 4.223 4.223 5.238 -1.015 RESID 87 (V): C 173.887 173.887 173.210 0.677 RESID 87 (V): CA 61.138 61.138 58.336 2.802 RESID 87 (V): CB 31.976 31.976 36.224 -4.248 RESID 87 (V): H 8.722 8.722 9.144 -0.422 RESID 88 (I): N 127.814 127.814 128.420 -0.606 RESID 88 (I): HA 3.785 3.785 4.118 -0.333 RESID 88 (I): C 174.542 174.542 174.815 -0.273 RESID 88 (I): CA 60.420 60.420 60.051 0.369 RESID 88 (I): CB 41.068 41.068 38.589 2.479 RESID 88 (I): H 8.605 8.605 8.333 0.272 RESID 89 (F): N 125.156 125.156 128.571 -3.415 RESID 89 (F): HA 5.681 5.681 5.130 0.551 RESID 89 (F): C 175.138 175.138 175.646 -0.508 RESID 89 (F): CA 53.319 53.319 54.856 -1.537 RESID 89 (F): CB 39.410 39.410 37.763 1.647 RESID 89 (F): H 7.872 7.872 8.954 -1.082 RESID 90 (D): N 125.113 125.113 126.495 -1.382 RESID 90 (D): HA 4.811 4.811 4.868 -0.057 RESID 90 (D): C 176.988 176.988 175.735 1.253 RESID 90 (D): CA 54.501 54.501 53.744 0.757 RESID 90 (D): CB 42.286 42.286 41.225 1.061 RESID 90 (D): H 8.740 8.740 8.936 -0.196 RESID 91 (E): N 124.589 124.589 126.596 -2.007 RESID 91 (E): HA 4.374 4.374 4.596 -0.222 RESID 91 (E): C 175.801 175.801 175.376 0.425 RESID 91 (E): CA 57.471 57.471 54.034 3.437 RESID 91 (E): CB 31.192 31.192 29.385 1.807 RESID 91 (E): H 9.028 9.028 8.209 0.819 N HA C CA CB H RESID 9 (A): -3.466 0.195 0.493 -1.026 0.207 -0.149 RESID 10 (V): 1.403 -0.063 1.101 0.994 1.218 0.336 RESID 11 (D): -3.098 -0.030 2.005 1.252 -0.297 -0.322 RESID 12 (V): 1.030 -0.056 1.099 2.041 -2.075 0.159 RESID 13 (E): 5.458 0.073 0.546 0.785 0.462 0.458 RESID 14 (I): 5.358 -0.156 0.188 -1.053 0.061 -0.512 RESID 15 (H): -0.039 0.338 1.130 0.231 -1.401 -0.079 RESID 16 (F): -8.191 0.685 ----- -1.881 2.138 -0.303 RESID 17 (P): ----- -0.147 2.828 1.001 -1.331 ----- RESID 18 (L): 9.773 -0.397 1.079 3.228 2.297 0.541 RESID 19 (K): -2.082 -0.401 2.354 2.855 -0.035 1.151 RESID 20 (R): -5.524 -0.103 0.938 1.308 -0.260 -0.730 RESID 21 (I): 1.546 0.374 0.169 -1.835 2.353 0.064 RESID 22 (A): 4.708 -0.379 1.477 2.229 0.565 0.048 RESID 23 (A): -2.654 -0.040 1.102 -0.335 -0.511 -1.357 RESID 24 (E): 4.142 -0.246 1.612 3.149 -0.748 1.109 RESID 25 (G): -2.350 ----- 0.725 -0.558 ----- -0.126 RESID 26 (Y): -2.644 0.283 -1.798 -0.722 -0.547 -0.872 RESID 27 (A): 3.316 -0.483 -1.164 -0.619 0.120 -0.823 RESID 28 (E): -4.415 0.547 ----- -4.096 1.233 -0.895 RESID 29 (D): 0.965 0.082 -0.904 -2.846 0.556 -1.142 RESID 30 (E): 10.561 -0.245 -0.787 0.494 0.118 1.343 RESID 31 (L): -0.237 0.090 1.822 1.086 -0.572 0.426 RESID 32 (L): -1.579 -0.298 -0.418 1.579 0.813 -1.159 RESID 33 (L): -4.444 0.098 3.033 0.291 0.532 -0.968 RESID 34 (N): 2.953 0.173 0.972 0.058 -0.136 0.391 RESID 35 (Q): -0.150 0.069 -1.044 -1.397 1.181 -0.555 RESID 36 (M): -3.551 0.313 -1.573 -2.070 0.015 -0.022 RESID 37 (G): 0.319 ----- 0.496 1.255 ----- -0.291 RESID 38 (K): 0.485 0.277 -2.388 -2.140 -0.760 0.934 RESID 39 (V): 7.505 0.237 ----- -2.244 1.834 -0.586 RESID 40 (N): 8.387 -0.097 1.027 0.021 -0.097 0.436 RESID 41 (D): -1.144 0.622 1.602 1.175 2.951 -0.115 RESID 42 (T): 3.517 0.200 ----- -5.248 2.057 -0.183 RESID 43 (P): ----- -0.029 -1.078 0.701 3.951 ----- RESID 44 (E): 0.017 -0.146 0.514 2.933 0.530 0.371 RESID 45 (E): 1.951 -0.293 -1.585 0.686 1.480 0.220 RESID 46 (E): 1.818 -0.550 0.953 1.797 0.754 0.033 RESID 47 (G): -5.358 ----- 1.143 0.299 ----- 0.364 RESID 48 (M): -1.338 0.047 ----- 0.552 1.444 0.052 RESID 50 (L): ----- 0.228 0.825 1.537 0.197 ----- RESID 51 (R): -5.907 -0.007 0.486 2.377 2.429 -0.276 RESID 52 (A): -5.932 0.051 0.913 0.179 0.412 -0.567 RESID 53 (W): 4.752 -0.211 ----- 4.418 -0.350 0.775 RESID 54 (V): -2.116 -0.056 -0.230 1.245 0.412 0.908 RESID 55 (I): -2.372 -0.608 ----- 0.927 1.702 -0.874 RESID 56 (K): -0.320 -0.247 0.453 0.863 1.433 -0.012 RESID 57 (C): -1.266 -0.376 1.869 1.390 1.358 0.410 RESID 58 (A): 0.731 -0.040 -1.098 0.706 0.136 0.081 RESID 59 (H): -3.093 -0.531 -0.259 0.524 -2.208 -0.632 RESID 60 (E): -0.770 0.094 1.656 1.350 0.681 0.134 RESID 61 (A): 1.679 -0.243 ----- 1.148 -0.895 0.434 RESID 62 (L): -0.348 -0.218 0.467 0.573 0.950 -0.892 RESID 63 (E): -0.645 -0.247 1.655 0.764 0.853 -0.489 RESID 64 (K): -3.498 -0.018 1.055 ----- ----- -0.371 RESID 65 (N): -2.118 -0.060 ----- 0.387 -0.895 -0.314 RESID 66 (P): ----- -0.214 2.277 2.191 2.297 ----- RESID 67 (K): -6.256 -0.161 4.141 0.597 -2.750 -0.080 RESID 68 (I): -4.461 -1.207 2.141 3.689 0.945 -0.786 RESID 69 (R): -8.950 0.298 1.378 -0.482 -3.721 -0.078 RESID 70 (E): -5.478 0.299 -0.611 -0.281 0.666 -0.876 RESID 71 (V): -3.739 -0.005 ----- 0.882 -0.293 0.302 RESID 72 (Y): 4.409 0.480 2.847 2.303 1.105 0.252 RESID 73 (L): -2.874 0.336 0.265 -0.324 2.087 0.423 RESID 74 (K): -0.712 0.167 ----- 1.251 0.992 0.643 RESID 75 (P): ----- 1.648 -0.414 1.367 1.110 ----- RESID 76 (R): -0.801 0.304 3.467 1.236 4.650 1.948 RESID 77 (A): 3.523 -0.480 2.582 4.247 -1.254 1.574 RESID 78 (V): 0.659 -0.124 ----- -0.802 0.126 -0.290 RESID 79 (K): 4.949 ----- ----- 4.908 ----- 0.863 RESID 80 (N): ----- -0.009 -1.109 0.093 -0.606 ----- RESID 81 (S): -8.927 -0.015 ----- 1.634 1.638 -1.350 RESID 82 (S): 3.217 0.465 1.255 -0.476 3.026 0.399 RESID 83 (V): 2.070 0.159 0.007 0.309 1.387 -0.806 RESID 84 (Q): -2.784 -0.262 -0.999 0.282 1.641 -0.546 RESID 85 (F): -0.508 0.317 -0.335 0.755 -1.895 -0.362 RESID 86 (H): 2.774 -0.300 -0.596 -2.741 -2.877 0.556 RESID 87 (V): -0.915 -1.015 0.677 2.802 -4.248 -0.422 RESID 88 (I): -0.606 -0.333 -0.273 0.369 2.479 0.272 RESID 89 (F): -3.415 0.551 -0.508 -1.537 1.647 -1.082 RESID 90 (D): -1.382 -0.057 1.253 0.757 1.061 -0.196 RESID 91 (E): -2.007 -0.222 0.425 3.437 1.807 0.819 DATA CS_STAT_INFO N RMS: 4.007 ppm Count: 76 Average Difference: 0.401 +/- 4.013 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 84 Average Difference: 0.015 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 1.456 ppm Count: 69 Average Difference: -0.637 +/- 1.319 ppm DATA CS_STAT_INFO CA RMS: 1.872 ppm Count: 82 Average Difference: -0.602 +/- 1.783 ppm DATA CS_STAT_INFO CB RMS: 1.641 ppm Count: 78 Average Difference: -0.485 +/- 1.578 ppm DATA CS_STAT_INFO HN RMS: 0.684 ppm Count: 76 Average Difference: 0.043 +/- 0.688 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.352 4.352 4.284 0.068 RESID 8 (P): C 176.467 176.467 176.038 0.429 RESID 8 (P): CA 63.363 63.363 64.178 -0.815 RESID 8 (P): CB 32.389 32.389 32.339 0.050 RESID 9 (A): N 124.419 124.419 116.702 7.717 RESID 9 (A): HA 4.407 4.407 4.708 -0.301 RESID 9 (A): C 177.826 177.826 175.764 2.062 RESID 9 (A): CA 52.552 52.552 51.326 1.226 RESID 9 (A): CB 19.854 19.854 21.430 -1.576 RESID 9 (A): H 8.301 8.301 7.472 0.829 RESID 10 (V): N 120.778 120.778 120.558 0.220 RESID 10 (V): HA 4.159 4.159 4.342 -0.183 RESID 10 (V): C 175.233 175.233 174.233 1.000 RESID 10 (V): CA 62.133 62.133 61.299 0.834 RESID 10 (V): CB 33.820 33.820 34.053 -0.233 RESID 10 (V): H 8.095 8.095 8.734 -0.639 RESID 11 (D): N 125.133 125.133 127.656 -2.523 RESID 11 (D): HA 5.032 5.032 5.010 0.022 RESID 11 (D): C 176.892 176.892 174.982 1.910 RESID 11 (D): CA 54.593 54.593 53.093 1.500 RESID 11 (D): CB 42.662 42.662 42.276 0.386 RESID 11 (D): H 8.285 8.285 8.544 -0.259 RESID 12 (V): N 124.553 124.553 124.180 0.373 RESID 12 (V): HA 4.125 4.125 4.230 -0.105 RESID 12 (V): C 175.226 175.226 174.035 1.191 RESID 12 (V): CA 62.622 62.622 60.462 2.160 RESID 12 (V): CB 33.328 33.328 34.898 -1.570 RESID 12 (V): H 8.615 8.615 8.255 0.360 RESID 13 (E): N 130.776 130.776 125.704 5.072 RESID 13 (E): HA 5.091 5.091 5.146 -0.055 RESID 13 (E): C 175.853 175.853 175.203 0.650 RESID 13 (E): CA 56.269 56.269 55.319 0.950 RESID 13 (E): CB 31.636 31.636 31.916 -0.280 RESID 13 (E): H 8.796 8.796 8.347 0.449 RESID 14 (I): N 128.969 128.969 121.690 7.279 RESID 14 (I): HA 4.373 4.373 4.806 -0.433 RESID 14 (I): C 174.048 174.048 173.663 0.385 RESID 14 (I): CA 58.779 58.779 59.041 -0.262 RESID 14 (I): CB 41.986 41.986 40.502 1.484 RESID 14 (I): H 8.602 8.602 8.913 -0.311 RESID 15 (H): N 124.354 124.354 124.640 -0.286 RESID 15 (H): HA 5.254 5.254 4.776 0.478 RESID 15 (H): C 174.830 174.830 173.790 1.040 RESID 15 (H): CA 54.387 54.387 53.515 0.872 RESID 15 (H): CB 30.504 30.504 32.167 -1.663 RESID 15 (H): H 8.926 8.926 9.672 -0.746 RESID 16 (F): N 117.887 117.887 126.120 -8.233 RESID 16 (F): HA 5.601 5.601 4.969 0.632 RESID 16 (F): CA 51.560 51.560 53.612 -2.052 RESID 16 (F): CB 42.990 42.990 41.270 1.720 RESID 16 (F): H 8.758 8.758 9.303 -0.545 RESID 17 (P): HA 4.759 4.759 5.012 -0.253 RESID 17 (P): C 178.833 178.833 177.202 1.631 RESID 17 (P): CA 63.058 63.058 61.741 1.317 RESID 17 (P): CB 31.960 31.960 32.996 -1.036 RESID 18 (L): N 131.092 131.092 122.108 8.984 RESID 18 (L): HA 3.746 3.746 4.172 -0.426 RESID 18 (L): C 177.657 177.657 176.421 1.236 RESID 18 (L): CA 59.042 59.042 56.163 2.879 RESID 18 (L): CB 43.774 43.774 41.785 1.989 RESID 18 (L): H 9.189 9.189 8.602 0.587 RESID 19 (K): N 113.358 113.358 113.641 -0.283 RESID 19 (K): HA 3.915 3.915 4.382 -0.467 RESID 19 (K): C 179.580 179.580 176.644 2.936 RESID 19 (K): CA 59.475 59.475 56.188 3.287 RESID 19 (K): CB 32.676 32.676 32.580 0.096 RESID 19 (K): H 8.967 8.967 7.750 1.217 RESID 20 (R): N 113.649 113.649 119.250 -5.601 RESID 20 (R): HA 4.352 4.352 4.546 -0.194 RESID 20 (R): C 179.148 179.148 178.019 1.129 RESID 20 (R): CA 57.803 57.803 56.613 1.190 RESID 20 (R): CB 31.130 31.130 32.161 -1.031 RESID 20 (R): H 7.118 7.118 8.096 -0.978 RESID 21 (I): N 117.305 117.305 116.961 0.344 RESID 21 (I): HA 4.318 4.318 3.932 0.386 RESID 21 (I): C 175.336 175.336 175.719 -0.383 RESID 21 (I): CA 59.592 59.592 61.698 -2.106 RESID 21 (I): CB 39.017 39.017 36.916 2.100 RESID 21 (I): H 7.752 7.752 7.784 -0.032 RESID 22 (A): N 123.637 123.637 118.992 4.645 RESID 22 (A): HA 4.087 4.087 4.353 -0.266 RESID 22 (A): C 177.701 177.701 177.043 0.658 RESID 22 (A): CA 53.390 53.390 51.320 2.070 RESID 22 (A): CB 20.048 20.048 19.464 0.584 RESID 22 (A): H 7.759 7.759 7.917 -0.158 RESID 23 (A): N 120.182 120.182 122.710 -2.528 RESID 23 (A): HA 4.285 4.285 4.339 -0.054 RESID 23 (A): C 178.285 178.285 177.428 0.857 RESID 23 (A): CA 52.906 52.906 53.663 -0.757 RESID 23 (A): CB 20.190 20.190 20.423 -0.233 RESID 23 (A): H 6.732 6.732 8.030 -1.298 RESID 24 (E): N 119.837 119.837 115.141 4.696 RESID 24 (E): HA 4.165 4.165 4.362 -0.197 RESID 24 (E): C 179.026 179.026 177.227 1.799 RESID 24 (E): CA 59.482 59.482 56.175 3.307 RESID 24 (E): CB 29.977 29.977 30.318 -0.341 RESID 24 (E): H 8.830 8.830 7.710 1.120 RESID 25 (G): N 107.505 107.505 109.587 -2.082 RESID 25 (G): C 176.338 176.338 175.431 0.907 RESID 25 (G): CA 46.077 46.077 46.312 -0.235 RESID 25 (G): H 8.425 8.425 8.326 0.099 RESID 26 (Y): N 119.505 119.505 122.167 -2.662 RESID 26 (Y): HA 4.256 4.256 3.993 0.263 RESID 26 (Y): C 176.005 176.005 177.802 -1.797 RESID 26 (Y): CA 60.714 60.714 61.239 -0.525 RESID 26 (Y): CB 37.497 37.497 37.908 -0.411 RESID 26 (Y): H 7.262 7.262 7.871 -0.609 RESID 27 (A): N 122.574 122.574 119.337 3.237 RESID 27 (A): HA 3.464 3.464 3.902 -0.438 RESID 27 (A): C 178.550 178.550 179.373 -0.823 RESID 27 (A): CA 54.172 54.172 54.866 -0.694 RESID 27 (A): CB 18.075 18.075 17.936 0.139 RESID 27 (A): H 6.867 6.867 7.964 -1.097 RESID 28 (E): N 114.244 114.244 119.274 -5.030 RESID 28 (E): HA 4.339 4.339 3.769 0.570 RESID 28 (E): CA 55.252 55.252 59.418 -4.166 RESID 28 (E): CB 30.445 30.445 29.535 0.910 RESID 28 (E): H 7.285 7.285 8.111 -0.826 RESID 29 (D): N 120.177 120.177 118.497 1.680 RESID 29 (D): HA 4.457 4.457 4.312 0.145 RESID 29 (D): C 177.771 177.771 179.034 -1.263 RESID 29 (D): CA 54.448 54.448 57.520 -3.072 RESID 29 (D): CB 41.689 41.689 41.039 0.650 RESID 29 (D): H 7.083 7.083 8.281 -1.198 RESID 30 (E): N 129.724 129.724 118.966 10.758 RESID 30 (E): HA 3.962 3.962 4.216 -0.254 RESID 30 (E): C 178.184 178.184 178.865 -0.681 RESID 30 (E): CA 59.356 59.356 58.922 0.434 RESID 30 (E): CB 30.281 30.281 30.277 0.004 RESID 30 (E): H 9.081 9.081 7.760 1.321 RESID 31 (L): N 120.990 120.990 121.675 -0.685 RESID 31 (L): HA 4.159 4.159 4.140 0.019 RESID 31 (L): C 180.910 180.910 178.774 2.136 RESID 31 (L): CA 59.080 59.080 58.109 0.971 RESID 31 (L): CB 41.682 41.682 42.005 -0.323 RESID 31 (L): H 8.323 8.323 7.829 0.494 RESID 32 (L): N 116.856 116.856 118.993 -2.137 RESID 32 (L): HA 3.952 3.952 4.306 -0.354 RESID 32 (L): C 179.086 179.086 179.224 -0.138 RESID 32 (L): CA 58.018 58.018 57.203 0.815 RESID 32 (L): CB 40.951 40.951 40.840 0.111 RESID 32 (L): H 7.225 7.225 8.534 -1.309 RESID 33 (L): N 117.769 117.769 121.981 -4.212 RESID 33 (L): HA 3.922 3.922 3.907 0.015 RESID 33 (L): C 181.207 181.207 178.233 2.974 RESID 33 (L): CA 58.810 58.810 58.335 0.475 RESID 33 (L): CB 42.112 42.112 41.555 0.557 RESID 33 (L): H 6.943 6.943 8.102 -1.159 RESID 34 (N): N 118.848 118.848 115.993 2.855 RESID 34 (N): HA 4.536 4.536 4.368 0.168 RESID 34 (N): C 178.881 178.881 177.939 0.942 RESID 34 (N): CA 56.303 56.303 56.254 0.049 RESID 34 (N): CB 38.580 38.580 38.679 -0.099 RESID 34 (N): H 8.320 8.320 8.049 0.271 RESID 35 (Q): N 118.808 118.808 118.213 0.595 RESID 35 (Q): HA 4.347 4.347 4.259 0.088 RESID 35 (Q): C 177.483 177.483 178.331 -0.848 RESID 35 (Q): CA 57.275 57.275 58.701 -1.426 RESID 35 (Q): CB 29.878 29.878 28.922 0.956 RESID 35 (Q): H 8.053 8.053 8.469 -0.416 RESID 36 (M): N 116.334 116.334 120.301 -3.967 RESID 36 (M): HA 4.718 4.718 4.607 0.111 RESID 36 (M): C 177.424 177.424 178.149 -0.725 RESID 36 (M): CA 54.879 54.879 56.111 -1.232 RESID 36 (M): CB 31.263 31.263 32.332 -1.069 RESID 36 (M): H 7.596 7.596 7.605 -0.009 RESID 37 (G): N 106.238 106.238 107.085 -0.847 RESID 37 (G): C 175.666 175.666 175.140 0.526 RESID 37 (G): CA 47.573 47.573 46.113 1.460 RESID 37 (G): H 7.827 7.827 8.267 -0.440 RESID 38 (K): N 120.688 120.688 121.133 -0.445 RESID 38 (K): HA 4.413 4.413 4.129 0.284 RESID 38 (K): C 176.395 176.395 179.167 -2.772 RESID 38 (K): CA 56.332 56.332 58.806 -2.474 RESID 38 (K): CB 32.091 32.091 32.823 -0.732 RESID 38 (K): H 8.543 8.543 7.590 0.953 RESID 39 (V): N 123.143 123.143 114.106 9.037 RESID 39 (V): HA 4.077 4.077 3.819 0.258 RESID 39 (V): CA 62.829 62.829 65.120 -2.291 RESID 39 (V): CB 33.710 33.710 31.741 1.969 RESID 39 (V): H 7.711 7.711 8.055 -0.344 RESID 40 (N): N 125.464 125.464 114.833 10.631 RESID 40 (N): HA 4.783 4.783 4.828 -0.045 RESID 40 (N): C 174.870 174.870 175.327 -0.457 RESID 40 (N): CA 53.494 53.494 54.188 -0.694 RESID 40 (N): CB 40.393 40.393 40.775 -0.382 RESID 40 (N): H 8.692 8.692 7.690 1.002 RESID 41 (D): N 116.195 116.195 117.588 -1.393 RESID 41 (D): HA 5.133 5.133 4.452 0.681 RESID 41 (D): C 177.048 177.048 176.699 0.349 RESID 41 (D): CA 56.422 56.422 57.126 -0.704 RESID 41 (D): CB 43.353 43.353 39.512 3.841 RESID 41 (D): H 8.403 8.403 8.951 -0.548 RESID 42 (T): N 111.139 111.139 115.645 -4.506 RESID 42 (T): HA 4.646 4.646 4.653 -0.007 RESID 42 (T): CA 57.844 57.844 64.920 -7.076 RESID 42 (T): CB 70.269 70.269 69.334 0.935 RESID 42 (T): H 7.532 7.532 8.102 -0.570 RESID 43 (P): HA 4.534 4.534 4.528 0.006 RESID 43 (P): C 175.550 175.550 176.253 -0.703 RESID 43 (P): CA 63.124 63.124 62.597 0.527 RESID 43 (P): CB 34.450 34.450 30.648 3.802 RESID 44 (E): N 121.809 121.809 122.053 -0.244 RESID 44 (E): HA 4.138 4.138 4.378 -0.240 RESID 44 (E): C 176.266 176.266 176.228 0.038 RESID 44 (E): CA 58.583 58.583 55.634 2.949 RESID 44 (E): CB 30.878 30.878 30.332 0.546 RESID 44 (E): H 8.515 8.515 8.535 -0.020 RESID 45 (E): N 122.167 122.167 119.231 2.936 RESID 45 (E): HA 4.352 4.352 4.494 -0.142 RESID 45 (E): C 175.468 175.468 176.712 -1.244 RESID 45 (E): CA 54.805 54.805 57.085 -2.280 RESID 45 (E): CB 32.425 32.425 30.741 1.683 RESID 45 (E): H 8.406 8.406 8.547 -0.141 RESID 46 (E): N 123.100 123.100 117.409 5.691 RESID 46 (E): HA 3.748 3.748 4.538 -0.790 RESID 46 (E): C 177.108 177.108 175.420 1.688 RESID 46 (E): CA 57.786 57.786 56.310 1.476 RESID 46 (E): CB 28.617 28.617 30.796 -2.179 RESID 46 (E): H 8.729 8.729 8.365 0.364 RESID 47 (G): N 102.684 102.684 108.406 -5.722 RESID 47 (G): C 174.278 174.278 173.166 1.112 RESID 47 (G): CA 45.972 45.972 45.374 0.598 RESID 47 (G): H 8.513 8.513 8.955 -0.442 RESID 48 (M): N 120.460 120.460 122.359 -1.899 RESID 48 (M): HA 5.004 5.004 4.835 0.169 RESID 48 (M): CA 53.307 53.307 53.001 0.306 RESID 48 (M): CB 35.537 35.537 33.759 1.778 RESID 48 (M): H 8.056 8.056 8.058 -0.002 RESID 50 (L): HA 4.151 4.151 4.105 0.046 RESID 50 (L): C 179.381 179.381 179.044 0.337 RESID 50 (L): CA 59.884 59.884 58.183 1.701 RESID 50 (L): CB 40.795 40.795 40.844 -0.050 RESID 51 (R): N 113.058 113.058 118.986 -5.928 RESID 51 (R): HA 3.826 3.826 3.858 -0.032 RESID 51 (R): C 178.376 178.376 177.837 0.539 RESID 51 (R): CA 61.473 61.473 59.423 2.050 RESID 51 (R): CB 31.095 31.095 29.029 2.066 RESID 51 (R): H 8.076 8.076 7.580 0.496 RESID 52 (A): N 118.144 118.144 123.557 -5.413 RESID 52 (A): HA 4.090 4.090 4.064 0.026 RESID 52 (A): C 180.673 180.673 179.913 0.760 RESID 52 (A): CA 54.971 54.971 54.734 0.237 RESID 52 (A): CB 18.918 18.918 17.903 1.015 RESID 52 (A): H 7.095 7.095 7.688 -0.593 RESID 53 (W): N 121.809 121.809 116.723 5.086 RESID 53 (W): HA 4.309 4.309 4.552 -0.243 RESID 53 (W): CA 62.932 62.932 58.113 4.819 RESID 53 (W): CB 28.512 28.512 28.663 -0.151 RESID 53 (W): H 8.608 8.608 7.839 0.769 RESID 54 (V): N 120.508 120.508 122.669 -2.161 RESID 54 (V): HA 2.844 2.844 2.965 -0.121 RESID 54 (V): C 177.917 177.917 178.086 -0.169 RESID 54 (V): CA 67.434 67.434 66.790 0.644 RESID 54 (V): CB 31.517 31.517 30.962 0.555 RESID 54 (V): H 8.352 8.352 7.095 1.257 RESID 55 (I): N 118.131 118.131 119.067 -0.936 RESID 55 (I): HA 3.327 3.327 3.959 -0.632 RESID 55 (I): CA 66.790 66.790 65.812 0.978 RESID 55 (I): CB 39.269 39.269 37.574 1.695 RESID 55 (I): H 7.574 7.574 8.380 -0.806 RESID 56 (K): N 120.517 120.517 121.720 -1.203 RESID 56 (K): HA 4.052 4.052 3.956 0.096 RESID 56 (K): C 179.574 179.574 178.441 1.133 RESID 56 (K): CA 60.575 60.575 60.478 0.097 RESID 56 (K): CB 33.131 33.131 32.224 0.907 RESID 56 (K): H 8.354 8.354 8.041 0.313 RESID 57 (C): N 116.239 116.239 117.633 -1.394 RESID 57 (C): HA 3.914 3.914 4.106 -0.192 RESID 57 (C): C 178.985 178.985 177.150 1.835 RESID 57 (C): CA 63.432 63.432 63.204 0.228 RESID 57 (C): CB 27.589 27.589 27.223 0.366 RESID 57 (C): H 8.501 8.501 8.073 0.428 RESID 58 (A): N 123.819 123.819 123.545 0.274 RESID 58 (A): HA 4.035 4.035 4.421 -0.386 RESID 58 (A): C 177.753 177.753 178.908 -1.155 RESID 58 (A): CA 56.077 56.077 55.531 0.546 RESID 58 (A): CB 18.229 18.229 18.358 -0.129 RESID 58 (A): H 8.605 8.605 8.757 -0.152 RESID 59 (H): N 115.595 115.595 115.925 -0.330 RESID 59 (H): HA 3.515 3.515 4.342 -0.827 RESID 59 (H): C 177.271 177.271 177.588 -0.317 RESID 59 (H): CA 60.700 60.700 59.215 1.485 RESID 59 (H): CB 27.791 27.791 29.861 -2.071 RESID 59 (H): H 8.132 8.132 8.633 -0.501 RESID 60 (E): N 117.847 117.847 119.590 -1.743 RESID 60 (E): HA 3.774 3.774 4.063 -0.289 RESID 60 (E): C 179.157 179.157 177.252 1.905 RESID 60 (E): CA 59.774 59.774 57.436 2.338 RESID 60 (E): CB 29.897 29.897 29.150 0.747 RESID 60 (E): H 8.623 8.623 7.653 0.970 RESID 61 (A): N 122.193 122.193 121.367 0.826 RESID 61 (A): HA 4.063 4.063 4.242 -0.179 RESID 61 (A): CA 55.334 55.334 54.195 1.139 RESID 61 (A): CB 18.359 18.359 19.120 -0.761 RESID 61 (A): H 7.891 7.891 7.506 0.385 RESID 62 (L): N 120.135 120.135 118.745 1.390 RESID 62 (L): HA 3.961 3.961 4.098 -0.137 RESID 62 (L): C 178.813 178.813 178.536 0.277 RESID 62 (L): CA 56.519 56.519 55.691 0.827 RESID 62 (L): CB 42.684 42.684 41.791 0.893 RESID 62 (L): H 7.080 7.080 7.391 -0.311 RESID 63 (E): N 118.288 118.288 120.306 -2.018 RESID 63 (E): HA 3.706 3.706 3.971 -0.265 RESID 63 (E): C 179.261 179.261 177.799 1.462 RESID 63 (E): CA 59.196 59.196 59.041 0.155 RESID 63 (E): CB 30.065 30.065 29.176 0.889 RESID 63 (E): H 7.594 7.594 7.918 -0.324 RESID 64 (K): N 116.167 116.167 118.533 -2.366 RESID 64 (K): HA 4.077 4.077 4.056 0.021 RESID 64 (K): C 177.763 177.763 176.905 0.858 RESID 64 (K): H 7.342 7.342 7.996 -0.654 RESID 65 (N): N 113.899 113.899 115.393 -1.494 RESID 65 (N): HA 4.955 4.955 4.999 -0.044 RESID 65 (N): CA 50.853 50.853 50.269 0.584 RESID 65 (N): CB 39.463 39.463 40.015 -0.552 RESID 65 (N): H 7.480 7.480 7.747 -0.267 RESID 66 (P): HA 4.595 4.595 4.636 -0.041 RESID 66 (P): C 177.769 177.769 175.352 2.417 RESID 66 (P): CA 64.477 64.477 62.356 2.121 RESID 66 (P): CB 32.840 32.840 30.389 2.451 RESID 67 (K): N 115.189 115.189 120.920 -5.731 RESID 67 (K): HA 4.264 4.264 4.486 -0.222 RESID 67 (K): C 178.271 178.271 174.390 3.881 RESID 67 (K): CA 55.906 55.906 55.012 0.894 RESID 67 (K): CB 33.131 33.131 35.916 -2.785 RESID 67 (K): H 7.611 7.611 7.542 0.069 RESID 68 (I): N 118.905 118.905 123.036 -4.131 RESID 68 (I): HA 4.170 4.170 5.269 -1.099 RESID 68 (I): C 177.006 177.006 174.745 2.261 RESID 68 (I): CA 63.373 63.373 59.828 3.545 RESID 68 (I): CB 39.916 39.916 39.455 0.461 RESID 68 (I): H 7.662 7.662 8.395 -0.733 RESID 69 (R): N 119.690 119.690 129.661 -9.971 RESID 69 (R): HA 4.956 4.956 4.686 0.270 RESID 69 (R): C 175.294 175.294 173.855 1.439 RESID 69 (R): CA 54.493 54.493 55.292 -0.799 RESID 69 (R): CB 31.487 31.487 34.434 -2.947 RESID 69 (R): H 9.018 9.018 9.227 -0.209 RESID 70 (E): N 116.461 116.461 126.142 -9.681 RESID 70 (E): HA 4.961 4.961 4.889 0.072 RESID 70 (E): C 174.398 174.398 174.850 -0.452 RESID 70 (E): CA 54.537 54.537 54.659 -0.122 RESID 70 (E): CB 32.850 32.850 32.616 0.234 RESID 70 (E): H 7.565 7.565 8.543 -0.978 RESID 71 (V): N 116.838 116.838 115.693 1.145 RESID 71 (V): HA 4.461 4.461 4.606 -0.145 RESID 71 (V): CA 61.024 61.024 59.443 1.581 RESID 71 (V): CB 35.777 35.777 35.515 0.262 RESID 71 (V): H 8.946 8.946 8.639 0.307 RESID 72 (Y): N 125.566 125.566 118.099 7.467 RESID 72 (Y): HA 5.433 5.433 5.141 0.292 RESID 72 (Y): C 176.183 176.183 174.178 2.005 RESID 72 (Y): CA 57.950 57.950 55.338 2.612 RESID 72 (Y): CB 40.213 40.213 39.256 0.957 RESID 72 (Y): H 8.689 8.689 7.790 0.899 RESID 73 (L): N 122.757 122.757 124.141 -1.384 RESID 73 (L): HA 5.020 5.020 4.865 0.155 RESID 73 (L): C 176.134 176.134 175.969 0.165 RESID 73 (L): CA 53.708 53.708 54.158 -0.450 RESID 73 (L): CB 46.349 46.349 45.443 0.906 RESID 73 (L): H 9.202 9.202 8.956 0.246 RESID 74 (K): N 124.941 124.941 122.078 2.863 RESID 74 (K): HA 5.336 5.336 4.953 0.383 RESID 74 (K): CA 53.473 53.473 52.570 0.903 RESID 74 (K): CB 34.986 34.986 35.627 -0.640 RESID 74 (K): H 9.205 9.205 8.587 0.618 RESID 75 (P): HA 3.959 3.959 1.727 2.232 RESID 75 (P): C 176.549 176.549 176.889 -0.340 RESID 75 (P): CA 63.450 63.450 61.691 1.759 RESID 75 (P): CB 32.618 32.618 31.687 0.931 RESID 76 (R): N 122.429 122.429 122.240 0.189 RESID 76 (R): HA 4.408 4.408 4.111 0.297 RESID 76 (R): C 178.244 178.244 175.138 3.106 RESID 76 (R): CA 56.823 56.823 55.845 0.978 RESID 76 (R): CB 32.455 32.455 28.517 3.938 RESID 76 (R): H 10.063 10.063 8.014 2.049 RESID 77 (A): N 127.287 127.287 122.340 4.947 RESID 77 (A): HA 4.141 4.141 4.446 -0.305 RESID 77 (A): C 179.691 179.691 176.860 2.831 RESID 77 (A): CA 54.868 54.868 50.549 4.319 RESID 77 (A): CB 19.502 19.502 20.515 -1.013 RESID 77 (A): H 9.710 9.710 7.653 2.057 RESID 78 (V): N 118.326 118.326 118.050 0.276 RESID 78 (V): HA 4.021 4.021 4.107 -0.086 RESID 78 (V): CA 63.481 63.481 63.986 -0.505 RESID 78 (V): CB 32.599 32.599 32.476 0.123 RESID 78 (V): H 7.954 7.954 8.149 -0.195 RESID 79 (K): N 125.429 125.429 120.790 4.639 RESID 79 (K): CA 59.788 59.788 55.425 4.363 RESID 79 (K): H 8.695 8.695 7.843 0.852 RESID 80 (N): HA 4.790 4.790 4.694 0.096 RESID 80 (N): C 175.317 175.317 176.200 -0.883 RESID 80 (N): CA 53.704 53.704 54.027 -0.323 RESID 80 (N): CB 38.854 38.854 39.345 -0.491 RESID 81 (S): N 113.408 113.408 122.619 -9.211 RESID 81 (S): HA 4.408 4.408 4.730 -0.322 RESID 81 (S): CA 59.296 59.296 57.713 1.583 RESID 81 (S): CB 64.171 64.171 64.344 -0.173 RESID 81 (S): H 7.715 7.715 9.780 -2.065 RESID 82 (S): N 117.894 117.894 117.918 -0.024 RESID 82 (S): HA 4.541 4.541 4.507 0.034 RESID 82 (S): C 174.196 174.196 173.120 1.076 RESID 82 (S): CA 58.767 58.767 58.485 0.282 RESID 82 (S): CB 64.382 64.382 62.077 2.305 RESID 82 (S): H 8.472 8.472 8.653 -0.181 RESID 83 (V): N 122.430 122.430 123.375 -0.945 RESID 83 (V): HA 4.401 4.401 4.412 -0.011 RESID 83 (V): C 174.614 174.614 173.763 0.851 RESID 83 (V): CA 62.532 62.532 60.909 1.623 RESID 83 (V): CB 34.388 34.388 34.102 0.286 RESID 83 (V): H 7.686 7.686 7.716 -0.030 RESID 84 (Q): N 123.141 123.141 127.658 -4.517 RESID 84 (Q): HA 4.787 4.787 5.251 -0.464 RESID 84 (Q): C 174.077 174.077 175.331 -1.254 RESID 84 (Q): CA 55.073 55.073 54.423 0.650 RESID 84 (Q): CB 32.723 32.723 31.517 1.206 RESID 84 (Q): H 8.287 8.287 8.873 -0.586 RESID 85 (F): N 121.281 121.281 121.086 0.195 RESID 85 (F): HA 5.288 5.288 4.974 0.314 RESID 85 (F): C 175.063 175.063 175.197 -0.134 RESID 85 (F): CA 57.435 57.435 56.532 0.903 RESID 85 (F): CB 41.208 41.208 43.184 -1.976 RESID 85 (F): H 9.241 9.241 9.620 -0.379 RESID 86 (H): N 125.300 125.300 123.055 2.245 RESID 86 (H): HA 4.747 4.747 5.087 -0.340 RESID 86 (H): C 172.315 172.315 172.956 -0.641 RESID 86 (H): CA 52.353 52.353 55.107 -2.754 RESID 86 (H): CB 30.085 30.085 32.643 -2.558 RESID 86 (H): H 9.340 9.340 8.210 1.130 RESID 87 (V): N 127.396 127.396 128.109 -0.713 RESID 87 (V): HA 4.223 4.223 5.093 -0.870 RESID 87 (V): C 173.887 173.887 172.900 0.987 RESID 87 (V): CA 61.138 61.138 57.950 3.188 RESID 87 (V): CB 31.976 31.976 35.544 -3.568 RESID 87 (V): H 8.722 8.722 9.105 -0.383 RESID 88 (I): N 127.814 127.814 128.253 -0.439 RESID 88 (I): HA 3.785 3.785 3.963 -0.178 RESID 88 (I): C 174.542 174.542 174.628 -0.086 RESID 88 (I): CA 60.420 60.420 59.574 0.846 RESID 88 (I): CB 41.068 41.068 38.226 2.842 RESID 88 (I): H 8.605 8.605 8.433 0.172 RESID 89 (F): N 125.156 125.156 128.401 -3.245 RESID 89 (F): HA 5.681 5.681 5.305 0.376 RESID 89 (F): C 175.138 175.138 175.593 -0.455 RESID 89 (F): CA 53.319 53.319 55.339 -2.020 RESID 89 (F): CB 39.410 39.410 38.167 1.243 RESID 89 (F): H 7.872 7.872 8.772 -0.900 RESID 90 (D): N 125.113 125.113 126.582 -1.469 RESID 90 (D): HA 4.811 4.811 4.905 -0.094 RESID 90 (D): C 176.988 176.988 175.359 1.629 RESID 90 (D): CA 54.501 54.501 53.969 0.532 RESID 90 (D): CB 42.286 42.286 41.718 0.568 RESID 90 (D): H 8.740 8.740 9.081 -0.341 RESID 91 (E): N 124.589 124.589 127.925 -3.336 RESID 91 (E): HA 4.374 4.374 4.633 -0.259 RESID 91 (E): C 175.801 175.801 174.374 1.427 RESID 91 (E): CA 57.471 57.471 54.456 3.015 RESID 91 (E): CB 31.192 31.192 30.061 1.131 RESID 91 (E): H 9.028 9.028 8.187 0.841 N HA C CA CB H RESID 9 (A): 7.717 -0.301 2.062 1.226 -1.576 0.829 RESID 10 (V): 0.220 -0.183 1.000 0.834 -0.233 -0.639 RESID 11 (D): -2.523 0.022 1.910 1.500 0.386 -0.259 RESID 12 (V): 0.373 -0.105 1.191 2.160 -1.570 0.360 RESID 13 (E): 5.072 -0.055 0.650 0.950 -0.280 0.449 RESID 14 (I): 7.279 -0.433 0.385 -0.262 1.484 -0.311 RESID 15 (H): -0.286 0.478 1.040 0.872 -1.663 -0.746 RESID 16 (F): -8.233 0.632 ----- -2.052 1.720 -0.545 RESID 17 (P): ----- -0.253 1.631 1.317 -1.036 ----- RESID 18 (L): 8.984 -0.426 1.236 2.879 1.989 0.587 RESID 19 (K): -0.283 -0.467 2.936 3.287 0.096 1.217 RESID 20 (R): -5.601 -0.194 1.129 1.190 -1.031 -0.978 RESID 21 (I): 0.344 0.386 -0.383 -2.106 2.100 -0.032 RESID 22 (A): 4.645 -0.266 0.658 2.070 0.584 -0.158 RESID 23 (A): -2.528 -0.054 0.857 -0.757 -0.233 -1.298 RESID 24 (E): 4.696 -0.197 1.799 3.307 -0.341 1.120 RESID 25 (G): -2.082 ----- 0.907 -0.235 ----- 0.099 RESID 26 (Y): -2.662 0.263 -1.797 -0.525 -0.411 -0.609 RESID 27 (A): 3.237 -0.438 -0.823 -0.694 0.139 -1.097 RESID 28 (E): -5.030 0.570 ----- -4.166 0.910 -0.826 RESID 29 (D): 1.680 0.145 -1.263 -3.072 0.650 -1.198 RESID 30 (E): 10.758 -0.254 -0.681 0.434 0.004 1.321 RESID 31 (L): -0.685 0.019 2.136 0.971 -0.323 0.494 RESID 32 (L): -2.137 -0.354 -0.138 0.815 0.111 -1.309 RESID 33 (L): -4.212 0.015 2.974 0.475 0.557 -1.159 RESID 34 (N): 2.855 0.168 0.942 0.049 -0.099 0.271 RESID 35 (Q): 0.595 0.088 -0.848 -1.426 0.956 -0.416 RESID 36 (M): -3.967 0.111 -0.725 -1.232 -1.069 -0.009 RESID 37 (G): -0.847 ----- 0.526 1.460 ----- -0.440 RESID 38 (K): -0.445 0.284 -2.772 -2.474 -0.732 0.953 RESID 39 (V): 9.037 0.258 ----- -2.291 1.969 -0.344 RESID 40 (N): 10.631 -0.045 -0.457 -0.694 -0.382 1.002 RESID 41 (D): -1.393 0.681 0.349 -0.704 3.841 -0.548 RESID 42 (T): -4.506 -0.007 ----- -7.076 0.935 -0.570 RESID 43 (P): ----- 0.006 -0.703 0.527 3.802 ----- RESID 44 (E): -0.244 -0.240 0.038 2.949 0.546 -0.020 RESID 45 (E): 2.936 -0.142 -1.244 -2.280 1.683 -0.141 RESID 46 (E): 5.691 -0.790 1.688 1.476 -2.179 0.364 RESID 47 (G): -5.722 ----- 1.112 0.598 ----- -0.442 RESID 48 (M): -1.899 0.169 ----- 0.306 1.778 -0.002 RESID 50 (L): ----- 0.046 0.337 1.701 -0.050 ----- RESID 51 (R): -5.928 -0.032 0.539 2.050 2.066 0.496 RESID 52 (A): -5.413 0.026 0.760 0.237 1.015 -0.593 RESID 53 (W): 5.086 -0.243 ----- 4.819 -0.151 0.769 RESID 54 (V): -2.161 -0.121 -0.169 0.644 0.555 1.257 RESID 55 (I): -0.936 -0.632 ----- 0.978 1.695 -0.806 RESID 56 (K): -1.203 0.096 1.133 0.097 0.907 0.313 RESID 57 (C): -1.394 -0.192 1.835 0.228 0.366 0.428 RESID 58 (A): 0.274 -0.386 -1.155 0.546 -0.129 -0.152 RESID 59 (H): -0.330 -0.827 -0.317 1.485 -2.071 -0.501 RESID 60 (E): -1.743 -0.289 1.905 2.338 0.747 0.970 RESID 61 (A): 0.826 -0.179 ----- 1.139 -0.761 0.385 RESID 62 (L): 1.390 -0.137 0.277 0.827 0.893 -0.311 RESID 63 (E): -2.018 -0.265 1.462 0.155 0.889 -0.324 RESID 64 (K): -2.366 0.021 0.858 ----- ----- -0.654 RESID 65 (N): -1.494 -0.044 ----- 0.584 -0.552 -0.267 RESID 66 (P): ----- -0.041 2.417 2.121 2.451 ----- RESID 67 (K): -5.731 -0.222 3.881 0.894 -2.785 0.069 RESID 68 (I): -4.131 -1.099 2.261 3.545 0.461 -0.733 RESID 69 (R): -9.971 0.270 1.439 -0.799 -2.947 -0.209 RESID 70 (E): -9.681 0.072 -0.452 -0.122 0.234 -0.978 RESID 71 (V): 1.145 -0.145 ----- 1.581 0.262 0.307 RESID 72 (Y): 7.467 0.292 2.005 2.612 0.957 0.899 RESID 73 (L): -1.384 0.155 0.165 -0.450 0.906 0.246 RESID 74 (K): 2.863 0.383 ----- 0.903 -0.640 0.618 RESID 75 (P): ----- 2.232 -0.340 1.759 0.931 ----- RESID 76 (R): 0.189 0.297 3.106 0.978 3.938 2.049 RESID 77 (A): 4.947 -0.305 2.831 4.319 -1.013 2.057 RESID 78 (V): 0.276 -0.086 ----- -0.505 0.123 -0.195 RESID 79 (K): 4.639 ----- ----- 4.363 ----- 0.852 RESID 80 (N): ----- 0.096 -0.883 -0.323 -0.491 ----- RESID 81 (S): -9.211 -0.322 ----- 1.583 -0.173 -2.065 RESID 82 (S): -0.024 0.034 1.076 0.282 2.305 -0.181 RESID 83 (V): -0.945 -0.011 0.851 1.623 0.286 -0.030 RESID 84 (Q): -4.517 -0.464 -1.254 0.650 1.206 -0.586 RESID 85 (F): 0.195 0.314 -0.134 0.903 -1.976 -0.379 RESID 86 (H): 2.245 -0.340 -0.641 -2.754 -2.558 1.130 RESID 87 (V): -0.713 -0.870 0.987 3.188 -3.568 -0.383 RESID 88 (I): -0.439 -0.178 -0.086 0.846 2.842 0.172 RESID 89 (F): -3.245 0.376 -0.455 -2.020 1.243 -0.900 RESID 90 (D): -1.469 -0.094 1.629 0.532 0.568 -0.341 RESID 91 (E): -3.336 -0.259 1.427 3.015 1.131 0.841 DATA CS_STAT_INFO N RMS: 4.431 ppm Count: 76 Average Difference: 0.221 +/- 4.455 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 84 Average Difference: 0.050 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 1.434 ppm Count: 69 Average Difference: -0.653 +/- 1.286 ppm DATA CS_STAT_INFO CA RMS: 1.988 ppm Count: 82 Average Difference: -0.553 +/- 1.922 ppm DATA CS_STAT_INFO CB RMS: 1.496 ppm Count: 78 Average Difference: -0.285 +/- 1.478 ppm DATA CS_STAT_INFO HN RMS: 0.779 ppm Count: 76 Average Difference: 0.023 +/- 0.784 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.352 4.352 4.553 -0.201 RESID 8 (P): C 176.467 176.467 175.944 0.523 RESID 8 (P): CA 63.363 63.363 62.631 0.732 RESID 8 (P): CB 32.389 32.389 29.831 2.558 RESID 9 (A): N 124.419 124.419 122.723 1.696 RESID 9 (A): HA 4.407 4.407 3.911 0.496 RESID 9 (A): C 177.826 177.826 175.959 1.867 RESID 9 (A): CA 52.552 52.552 52.906 -0.354 RESID 9 (A): CB 19.854 19.854 18.711 1.143 RESID 9 (A): H 8.301 8.301 8.158 0.143 RESID 10 (V): N 120.778 120.778 120.058 0.720 RESID 10 (V): HA 4.159 4.159 4.198 -0.039 RESID 10 (V): C 175.233 175.233 174.459 0.774 RESID 10 (V): CA 62.133 62.133 62.228 -0.095 RESID 10 (V): CB 33.820 33.820 33.330 0.491 RESID 10 (V): H 8.095 8.095 8.320 -0.225 RESID 11 (D): N 125.133 125.133 128.079 -2.946 RESID 11 (D): HA 5.032 5.032 4.945 0.087 RESID 11 (D): C 176.892 176.892 175.220 1.672 RESID 11 (D): CA 54.593 54.593 53.074 1.519 RESID 11 (D): CB 42.662 42.662 42.289 0.373 RESID 11 (D): H 8.285 8.285 8.580 -0.295 RESID 12 (V): N 124.553 124.553 123.945 0.608 RESID 12 (V): HA 4.125 4.125 4.180 -0.055 RESID 12 (V): C 175.226 175.226 174.189 1.037 RESID 12 (V): CA 62.622 62.622 60.567 2.055 RESID 12 (V): CB 33.328 33.328 34.209 -0.881 RESID 12 (V): H 8.615 8.615 8.168 0.447 RESID 13 (E): N 130.776 130.776 126.029 4.747 RESID 13 (E): HA 5.091 5.091 4.905 0.186 RESID 13 (E): C 175.853 175.853 174.782 1.071 RESID 13 (E): CA 56.269 56.269 55.027 1.242 RESID 13 (E): CB 31.636 31.636 31.409 0.227 RESID 13 (E): H 8.796 8.796 8.340 0.456 RESID 14 (I): N 128.969 128.969 123.956 5.013 RESID 14 (I): HA 4.373 4.373 4.300 0.073 RESID 14 (I): C 174.048 174.048 173.676 0.372 RESID 14 (I): CA 58.779 58.779 59.801 -1.022 RESID 14 (I): CB 41.986 41.986 41.440 0.546 RESID 14 (I): H 8.602 8.602 9.147 -0.545 RESID 15 (H): N 124.354 124.354 124.138 0.216 RESID 15 (H): HA 5.254 5.254 4.829 0.425 RESID 15 (H): C 174.830 174.830 173.419 1.411 RESID 15 (H): CA 54.387 54.387 53.941 0.446 RESID 15 (H): CB 30.504 30.504 31.651 -1.147 RESID 15 (H): H 8.926 8.926 8.805 0.121 RESID 16 (F): N 117.887 117.887 126.024 -8.137 RESID 16 (F): HA 5.601 5.601 4.882 0.719 RESID 16 (F): CA 51.560 51.560 54.042 -2.482 RESID 16 (F): CB 42.990 42.990 41.268 1.722 RESID 16 (F): H 8.758 8.758 8.744 0.014 RESID 17 (P): HA 4.759 4.759 4.884 -0.125 RESID 17 (P): C 178.833 178.833 176.481 2.352 RESID 17 (P): CA 63.058 63.058 61.990 1.068 RESID 17 (P): CB 31.960 31.960 32.938 -0.978 RESID 18 (L): N 131.092 131.092 123.632 7.460 RESID 18 (L): HA 3.746 3.746 4.162 -0.416 RESID 18 (L): C 177.657 177.657 176.968 0.689 RESID 18 (L): CA 59.042 59.042 55.736 3.306 RESID 18 (L): CB 43.774 43.774 41.707 2.067 RESID 18 (L): H 9.189 9.189 8.257 0.932 RESID 19 (K): N 113.358 113.358 112.843 0.515 RESID 19 (K): HA 3.915 3.915 4.351 -0.436 RESID 19 (K): C 179.580 179.580 176.907 2.673 RESID 19 (K): CA 59.475 59.475 56.487 2.988 RESID 19 (K): CB 32.676 32.676 33.100 -0.424 RESID 19 (K): H 8.967 8.967 7.493 1.474 RESID 20 (R): N 113.649 113.649 119.154 -5.505 RESID 20 (R): HA 4.352 4.352 4.551 -0.199 RESID 20 (R): C 179.148 179.148 177.976 1.172 RESID 20 (R): CA 57.803 57.803 56.539 1.264 RESID 20 (R): CB 31.130 31.130 32.287 -1.157 RESID 20 (R): H 7.118 7.118 8.114 -0.996 RESID 21 (I): N 117.305 117.305 116.842 0.463 RESID 21 (I): HA 4.318 4.318 3.965 0.353 RESID 21 (I): C 175.336 175.336 175.324 0.012 RESID 21 (I): CA 59.592 59.592 61.360 -1.768 RESID 21 (I): CB 39.017 39.017 36.657 2.360 RESID 21 (I): H 7.752 7.752 8.089 -0.337 RESID 22 (A): N 123.637 123.637 118.878 4.759 RESID 22 (A): HA 4.087 4.087 4.310 -0.223 RESID 22 (A): C 177.701 177.701 176.602 1.099 RESID 22 (A): CA 53.390 53.390 51.372 2.018 RESID 22 (A): CB 20.048 20.048 19.526 0.522 RESID 22 (A): H 7.759 7.759 7.810 -0.051 RESID 23 (A): N 120.182 120.182 122.737 -2.555 RESID 23 (A): HA 4.285 4.285 4.377 -0.092 RESID 23 (A): C 178.285 178.285 177.365 0.920 RESID 23 (A): CA 52.906 52.906 53.505 -0.599 RESID 23 (A): CB 20.190 20.190 20.573 -0.383 RESID 23 (A): H 6.732 6.732 8.046 -1.314 RESID 24 (E): N 119.837 119.837 116.259 3.578 RESID 24 (E): HA 4.165 4.165 4.422 -0.257 RESID 24 (E): C 179.026 179.026 177.263 1.763 RESID 24 (E): CA 59.482 59.482 55.821 3.661 RESID 24 (E): CB 29.977 29.977 30.448 -0.471 RESID 24 (E): H 8.830 8.830 7.739 1.091 RESID 25 (G): N 107.505 107.505 109.381 -1.876 RESID 25 (G): C 176.338 176.338 175.397 0.941 RESID 25 (G): CA 46.077 46.077 46.373 -0.296 RESID 25 (G): H 8.425 8.425 8.429 -0.004 RESID 26 (Y): N 119.505 119.505 122.326 -2.821 RESID 26 (Y): HA 4.256 4.256 4.012 0.244 RESID 26 (Y): C 176.005 176.005 177.803 -1.798 RESID 26 (Y): CA 60.714 60.714 61.197 -0.483 RESID 26 (Y): CB 37.497 37.497 38.024 -0.527 RESID 26 (Y): H 7.262 7.262 7.953 -0.691 RESID 27 (A): N 122.574 122.574 119.396 3.178 RESID 27 (A): HA 3.464 3.464 3.986 -0.522 RESID 27 (A): C 178.550 178.550 179.721 -1.171 RESID 27 (A): CA 54.172 54.172 54.944 -0.772 RESID 27 (A): CB 18.075 18.075 18.073 0.003 RESID 27 (A): H 6.867 6.867 7.933 -1.066 RESID 28 (E): N 114.244 114.244 118.998 -4.754 RESID 28 (E): HA 4.339 4.339 3.750 0.589 RESID 28 (E): CA 55.252 55.252 59.401 -4.149 RESID 28 (E): CB 30.445 30.445 29.414 1.031 RESID 28 (E): H 7.285 7.285 8.148 -0.863 RESID 29 (D): N 120.177 120.177 118.453 1.724 RESID 29 (D): HA 4.457 4.457 4.372 0.085 RESID 29 (D): C 177.771 177.771 179.004 -1.233 RESID 29 (D): CA 54.448 54.448 57.297 -2.849 RESID 29 (D): CB 41.689 41.689 41.085 0.604 RESID 29 (D): H 7.083 7.083 8.290 -1.207 RESID 30 (E): N 129.724 129.724 119.179 10.545 RESID 30 (E): HA 3.962 3.962 4.277 -0.315 RESID 30 (E): C 178.184 178.184 179.004 -0.820 RESID 30 (E): CA 59.356 59.356 58.822 0.534 RESID 30 (E): CB 30.281 30.281 30.274 0.007 RESID 30 (E): H 9.081 9.081 7.779 1.302 RESID 31 (L): N 120.990 120.990 121.393 -0.403 RESID 31 (L): HA 4.159 4.159 4.108 0.051 RESID 31 (L): C 180.910 180.910 179.170 1.740 RESID 31 (L): CA 59.080 59.080 58.047 1.033 RESID 31 (L): CB 41.682 41.682 42.279 -0.597 RESID 31 (L): H 8.323 8.323 7.900 0.423 RESID 32 (L): N 116.856 116.856 118.971 -2.115 RESID 32 (L): HA 3.952 3.952 4.354 -0.402 RESID 32 (L): C 179.086 179.086 179.386 -0.300 RESID 32 (L): CA 58.018 58.018 57.511 0.506 RESID 32 (L): CB 40.951 40.951 40.975 -0.024 RESID 32 (L): H 7.225 7.225 8.575 -1.350 RESID 33 (L): N 117.769 117.769 121.306 -3.537 RESID 33 (L): HA 3.922 3.922 3.870 0.052 RESID 33 (L): C 181.207 181.207 178.282 2.925 RESID 33 (L): CA 58.810 58.810 58.287 0.523 RESID 33 (L): CB 42.112 42.112 41.541 0.570 RESID 33 (L): H 6.943 6.943 7.922 -0.979 RESID 34 (N): N 118.848 118.848 116.281 2.567 RESID 34 (N): HA 4.536 4.536 4.373 0.163 RESID 34 (N): C 178.881 178.881 177.950 0.931 RESID 34 (N): CA 56.303 56.303 56.256 0.047 RESID 34 (N): CB 38.580 38.580 38.723 -0.143 RESID 34 (N): H 8.320 8.320 8.040 0.280 RESID 35 (Q): N 118.808 118.808 118.430 0.378 RESID 35 (Q): HA 4.347 4.347 4.256 0.091 RESID 35 (Q): C 177.483 177.483 178.427 -0.944 RESID 35 (Q): CA 57.275 57.275 58.478 -1.203 RESID 35 (Q): CB 29.878 29.878 28.714 1.164 RESID 35 (Q): H 8.053 8.053 8.665 -0.612 RESID 36 (M): N 116.334 116.334 120.966 -4.632 RESID 36 (M): HA 4.718 4.718 4.469 0.249 RESID 36 (M): C 177.424 177.424 178.561 -1.137 RESID 36 (M): CA 54.879 54.879 56.233 -1.355 RESID 36 (M): CB 31.263 31.263 31.902 -0.639 RESID 36 (M): H 7.596 7.596 7.649 -0.053 RESID 37 (G): N 106.238 106.238 106.494 -0.256 RESID 37 (G): C 175.666 175.666 175.172 0.494 RESID 37 (G): CA 47.573 47.573 46.343 1.230 RESID 37 (G): H 7.827 7.827 8.203 -0.376 RESID 38 (K): N 120.688 120.688 120.720 -0.032 RESID 38 (K): HA 4.413 4.413 4.100 0.313 RESID 38 (K): C 176.395 176.395 179.267 -2.872 RESID 38 (K): CA 56.332 56.332 58.627 -2.295 RESID 38 (K): CB 32.091 32.091 32.464 -0.373 RESID 38 (K): H 8.543 8.543 7.522 1.021 RESID 39 (V): N 123.143 123.143 115.041 8.102 RESID 39 (V): HA 4.077 4.077 3.796 0.281 RESID 39 (V): CA 62.829 62.829 65.097 -2.268 RESID 39 (V): CB 33.710 33.710 31.888 1.822 RESID 39 (V): H 7.711 7.711 8.190 -0.479 RESID 40 (N): N 125.464 125.464 115.579 9.885 RESID 40 (N): HA 4.783 4.783 4.823 -0.040 RESID 40 (N): C 174.870 174.870 175.347 -0.477 RESID 40 (N): CA 53.494 53.494 53.798 -0.304 RESID 40 (N): CB 40.393 40.393 39.786 0.607 RESID 40 (N): H 8.692 8.692 7.808 0.884 RESID 41 (D): N 116.195 116.195 118.167 -1.972 RESID 41 (D): HA 5.133 5.133 4.504 0.629 RESID 41 (D): C 177.048 177.048 176.659 0.389 RESID 41 (D): CA 56.422 56.422 56.814 -0.392 RESID 41 (D): CB 43.353 43.353 39.428 3.925 RESID 41 (D): H 8.403 8.403 8.892 -0.489 RESID 42 (T): N 111.139 111.139 112.962 -1.823 RESID 42 (T): HA 4.646 4.646 4.496 0.150 RESID 42 (T): CA 57.844 57.844 64.284 -6.440 RESID 42 (T): CB 70.269 70.269 68.401 1.868 RESID 42 (T): H 7.532 7.532 7.458 0.074 RESID 43 (P): HA 4.534 4.534 4.523 0.011 RESID 43 (P): C 175.550 175.550 176.317 -0.767 RESID 43 (P): CA 63.124 63.124 62.384 0.740 RESID 43 (P): CB 34.450 34.450 31.144 3.306 RESID 44 (E): N 121.809 121.809 123.618 -1.809 RESID 44 (E): HA 4.138 4.138 4.310 -0.172 RESID 44 (E): C 176.266 176.266 175.857 0.409 RESID 44 (E): CA 58.583 58.583 56.004 2.579 RESID 44 (E): CB 30.878 30.878 30.483 0.395 RESID 44 (E): H 8.515 8.515 8.308 0.207 RESID 45 (E): N 122.167 122.167 119.693 2.474 RESID 45 (E): HA 4.352 4.352 4.500 -0.148 RESID 45 (E): C 175.468 175.468 176.795 -1.327 RESID 45 (E): CA 54.805 54.805 57.074 -2.269 RESID 45 (E): CB 32.425 32.425 30.127 2.298 RESID 45 (E): H 8.406 8.406 8.685 -0.279 RESID 46 (E): N 123.100 123.100 118.818 4.282 RESID 46 (E): HA 3.748 3.748 4.491 -0.743 RESID 46 (E): C 177.108 177.108 176.045 1.063 RESID 46 (E): CA 57.786 57.786 56.328 1.458 RESID 46 (E): CB 28.617 28.617 31.244 -2.627 RESID 46 (E): H 8.729 8.729 8.166 0.563 RESID 47 (G): N 102.684 102.684 108.781 -6.097 RESID 47 (G): C 174.278 174.278 173.758 0.520 RESID 47 (G): CA 45.972 45.972 45.334 0.638 RESID 47 (G): H 8.513 8.513 9.018 -0.505 RESID 48 (M): N 120.460 120.460 119.803 0.657 RESID 48 (M): HA 5.004 5.004 4.977 0.027 RESID 48 (M): CA 53.307 53.307 52.552 0.755 RESID 48 (M): CB 35.537 35.537 35.109 0.427 RESID 48 (M): H 8.056 8.056 7.728 0.328 RESID 50 (L): HA 4.151 4.151 4.045 0.106 RESID 50 (L): C 179.381 179.381 178.769 0.612 RESID 50 (L): CA 59.884 59.884 58.298 1.586 RESID 50 (L): CB 40.795 40.795 40.752 0.043 RESID 51 (R): N 113.058 113.058 119.433 -6.375 RESID 51 (R): HA 3.826 3.826 3.834 -0.008 RESID 51 (R): C 178.376 178.376 177.692 0.684 RESID 51 (R): CA 61.473 61.473 59.107 2.366 RESID 51 (R): CB 31.095 31.095 28.600 2.495 RESID 51 (R): H 8.076 8.076 8.446 -0.370 RESID 52 (A): N 118.144 118.144 123.056 -4.912 RESID 52 (A): HA 4.090 4.090 3.943 0.147 RESID 52 (A): C 180.673 180.673 179.552 1.121 RESID 52 (A): CA 54.971 54.971 55.006 -0.035 RESID 52 (A): CB 18.918 18.918 18.625 0.293 RESID 52 (A): H 7.095 7.095 8.351 -1.256 RESID 53 (W): N 121.809 121.809 115.958 5.851 RESID 53 (W): HA 4.309 4.309 4.555 -0.246 RESID 53 (W): CA 62.932 62.932 58.005 4.927 RESID 53 (W): CB 28.512 28.512 29.017 -0.505 RESID 53 (W): H 8.608 8.608 7.763 0.845 RESID 54 (V): N 120.508 120.508 122.598 -2.090 RESID 54 (V): HA 2.844 2.844 2.974 -0.130 RESID 54 (V): C 177.917 177.917 178.257 -0.340 RESID 54 (V): CA 67.434 67.434 65.897 1.537 RESID 54 (V): CB 31.517 31.517 30.345 1.172 RESID 54 (V): H 8.352 8.352 7.353 0.999 RESID 55 (I): N 118.131 118.131 119.900 -1.769 RESID 55 (I): HA 3.327 3.327 3.203 0.124 RESID 55 (I): CA 66.790 66.790 65.504 1.286 RESID 55 (I): CB 39.269 39.269 37.121 2.148 RESID 55 (I): H 7.574 7.574 8.101 -0.527 RESID 56 (K): N 120.517 120.517 121.714 -1.197 RESID 56 (K): HA 4.052 4.052 4.066 -0.013 RESID 56 (K): C 179.574 179.574 178.708 0.866 RESID 56 (K): CA 60.575 60.575 59.480 1.095 RESID 56 (K): CB 33.131 33.131 31.782 1.349 RESID 56 (K): H 8.354 8.354 8.066 0.288 RESID 57 (C): N 116.239 116.239 116.940 -0.701 RESID 57 (C): HA 3.914 3.914 4.280 -0.366 RESID 57 (C): C 178.985 178.985 176.561 2.424 RESID 57 (C): CA 63.432 63.432 60.929 2.502 RESID 57 (C): CB 27.589 27.589 26.238 1.351 RESID 57 (C): H 8.501 8.501 8.231 0.270 RESID 58 (A): N 123.819 123.819 123.358 0.461 RESID 58 (A): HA 4.035 4.035 4.104 -0.069 RESID 58 (A): C 177.753 177.753 178.845 -1.092 RESID 58 (A): CA 56.077 56.077 55.421 0.656 RESID 58 (A): CB 18.229 18.229 17.939 0.289 RESID 58 (A): H 8.605 8.605 8.592 0.013 RESID 59 (H): N 115.595 115.595 118.088 -2.493 RESID 59 (H): HA 3.515 3.515 4.043 -0.528 RESID 59 (H): C 177.271 177.271 177.499 -0.228 RESID 59 (H): CA 60.700 60.700 59.920 0.780 RESID 59 (H): CB 27.791 27.791 29.887 -2.096 RESID 59 (H): H 8.132 8.132 8.669 -0.537 RESID 60 (E): N 117.847 117.847 118.423 -0.576 RESID 60 (E): HA 3.774 3.774 3.677 0.097 RESID 60 (E): C 179.157 179.157 177.634 1.523 RESID 60 (E): CA 59.774 59.774 57.766 2.008 RESID 60 (E): CB 29.897 29.897 29.336 0.561 RESID 60 (E): H 8.623 8.623 7.738 0.885 RESID 61 (A): N 122.193 122.193 120.979 1.214 RESID 61 (A): HA 4.063 4.063 4.331 -0.268 RESID 61 (A): CA 55.334 55.334 54.342 0.992 RESID 61 (A): CB 18.359 18.359 19.362 -1.003 RESID 61 (A): H 7.891 7.891 7.620 0.271 RESID 62 (L): N 120.135 120.135 120.586 -0.451 RESID 62 (L): HA 3.961 3.961 4.140 -0.179 RESID 62 (L): C 178.813 178.813 178.163 0.650 RESID 62 (L): CA 56.519 56.519 56.020 0.499 RESID 62 (L): CB 42.684 42.684 41.548 1.136 RESID 62 (L): H 7.080 7.080 7.760 -0.680 RESID 63 (E): N 118.288 118.288 118.827 -0.539 RESID 63 (E): HA 3.706 3.706 3.962 -0.256 RESID 63 (E): C 179.261 179.261 177.666 1.595 RESID 63 (E): CA 59.196 59.196 58.496 0.700 RESID 63 (E): CB 30.065 30.065 29.273 0.792 RESID 63 (E): H 7.594 7.594 7.906 -0.312 RESID 64 (K): N 116.167 116.167 119.907 -3.740 RESID 64 (K): HA 4.077 4.077 4.091 -0.014 RESID 64 (K): C 177.763 177.763 176.823 0.940 RESID 64 (K): H 7.342 7.342 7.727 -0.385 RESID 65 (N): N 113.899 113.899 115.896 -1.997 RESID 65 (N): HA 4.955 4.955 5.036 -0.081 RESID 65 (N): CA 50.853 50.853 50.432 0.421 RESID 65 (N): CB 39.463 39.463 40.455 -0.991 RESID 65 (N): H 7.480 7.480 7.923 -0.443 RESID 66 (P): HA 4.595 4.595 4.676 -0.081 RESID 66 (P): C 177.769 177.769 175.462 2.307 RESID 66 (P): CA 64.477 64.477 62.331 2.146 RESID 66 (P): CB 32.840 32.840 30.582 2.258 RESID 67 (K): N 115.189 115.189 121.898 -6.709 RESID 67 (K): HA 4.264 4.264 4.471 -0.207 RESID 67 (K): C 178.271 178.271 174.194 4.077 RESID 67 (K): CA 55.906 55.906 55.320 0.586 RESID 67 (K): CB 33.131 33.131 36.143 -3.012 RESID 67 (K): H 7.611 7.611 7.653 -0.042 RESID 68 (I): N 118.905 118.905 123.328 -4.423 RESID 68 (I): HA 4.170 4.170 5.397 -1.227 RESID 68 (I): C 177.006 177.006 174.877 2.129 RESID 68 (I): CA 63.373 63.373 59.758 3.615 RESID 68 (I): CB 39.916 39.916 39.053 0.863 RESID 68 (I): H 7.662 7.662 8.482 -0.820 RESID 69 (R): N 119.690 119.690 128.697 -9.007 RESID 69 (R): HA 4.956 4.956 4.702 0.254 RESID 69 (R): C 175.294 175.294 173.884 1.410 RESID 69 (R): CA 54.493 54.493 54.472 0.021 RESID 69 (R): CB 31.487 31.487 35.156 -3.668 RESID 69 (R): H 9.018 9.018 9.109 -0.091 RESID 70 (E): N 116.461 116.461 121.786 -5.325 RESID 70 (E): HA 4.961 4.961 4.872 0.089 RESID 70 (E): C 174.398 174.398 175.050 -0.652 RESID 70 (E): CA 54.537 54.537 54.930 -0.393 RESID 70 (E): CB 32.850 32.850 32.344 0.506 RESID 70 (E): H 7.565 7.565 8.533 -0.968 RESID 71 (V): N 116.838 116.838 119.959 -3.121 RESID 71 (V): HA 4.461 4.461 4.234 0.227 RESID 71 (V): CA 61.024 61.024 59.925 1.099 RESID 71 (V): CB 35.777 35.777 35.726 0.051 RESID 71 (V): H 8.946 8.946 8.657 0.289 RESID 72 (Y): N 125.566 125.566 121.439 4.127 RESID 72 (Y): HA 5.433 5.433 4.772 0.661 RESID 72 (Y): C 176.183 176.183 175.528 0.655 RESID 72 (Y): CA 57.950 57.950 57.129 0.821 RESID 72 (Y): CB 40.213 40.213 39.460 0.753 RESID 72 (Y): H 8.689 8.689 8.550 0.139 RESID 73 (L): N 122.757 122.757 125.118 -2.361 RESID 73 (L): HA 5.020 5.020 4.824 0.196 RESID 73 (L): C 176.134 176.134 175.528 0.606 RESID 73 (L): CA 53.708 53.708 54.112 -0.404 RESID 73 (L): CB 46.349 46.349 44.023 2.326 RESID 73 (L): H 9.202 9.202 8.749 0.453 RESID 74 (K): N 124.941 124.941 125.454 -0.513 RESID 74 (K): HA 5.336 5.336 5.004 0.332 RESID 74 (K): CA 53.473 53.473 52.526 0.947 RESID 74 (K): CB 34.986 34.986 33.812 1.174 RESID 74 (K): H 9.205 9.205 8.722 0.483 RESID 75 (P): HA 3.959 3.959 3.001 0.958 RESID 75 (P): C 176.549 176.549 176.999 -0.450 RESID 75 (P): CA 63.450 63.450 63.279 0.171 RESID 75 (P): CB 32.618 32.618 31.961 0.657 RESID 76 (R): N 122.429 122.429 122.616 -0.187 RESID 76 (R): HA 4.408 4.408 4.089 0.319 RESID 76 (R): C 178.244 178.244 174.447 3.797 RESID 76 (R): CA 56.823 56.823 55.213 1.610 RESID 76 (R): CB 32.455 32.455 27.941 4.514 RESID 76 (R): H 10.063 10.063 7.614 2.449 RESID 77 (A): N 127.287 127.287 122.618 4.669 RESID 77 (A): HA 4.141 4.141 4.469 -0.328 RESID 77 (A): C 179.691 179.691 176.508 3.183 RESID 77 (A): CA 54.868 54.868 50.731 4.137 RESID 77 (A): CB 19.502 19.502 21.107 -1.605 RESID 77 (A): H 9.710 9.710 7.804 1.906 RESID 78 (V): N 118.326 118.326 117.454 0.872 RESID 78 (V): HA 4.021 4.021 4.138 -0.117 RESID 78 (V): CA 63.481 63.481 64.472 -0.991 RESID 78 (V): CB 32.599 32.599 32.668 -0.069 RESID 78 (V): H 7.954 7.954 8.337 -0.383 RESID 79 (K): N 125.429 125.429 120.884 4.545 RESID 79 (K): CA 59.788 59.788 55.359 4.428 RESID 79 (K): H 8.695 8.695 8.015 0.680 RESID 80 (N): HA 4.790 4.790 4.718 0.072 RESID 80 (N): C 175.317 175.317 175.147 0.170 RESID 80 (N): CA 53.704 53.704 54.059 -0.354 RESID 80 (N): CB 38.854 38.854 39.573 -0.719 RESID 81 (S): N 113.408 113.408 120.049 -6.641 RESID 81 (S): HA 4.408 4.408 4.567 -0.159 RESID 81 (S): CA 59.296 59.296 57.429 1.867 RESID 81 (S): CB 64.171 64.171 62.732 1.439 RESID 81 (S): H 7.715 7.715 8.400 -0.685 RESID 82 (S): N 117.894 117.894 115.467 2.427 RESID 82 (S): HA 4.541 4.541 4.129 0.412 RESID 82 (S): C 174.196 174.196 172.281 1.915 RESID 82 (S): CA 58.767 58.767 59.366 -0.599 RESID 82 (S): CB 64.382 64.382 61.429 2.953 RESID 82 (S): H 8.472 8.472 8.382 0.090 RESID 83 (V): N 122.430 122.430 120.682 1.748 RESID 83 (V): HA 4.401 4.401 4.753 -0.352 RESID 83 (V): C 174.614 174.614 174.297 0.317 RESID 83 (V): CA 62.532 62.532 59.966 2.566 RESID 83 (V): CB 34.388 34.388 33.706 0.682 RESID 83 (V): H 7.686 7.686 7.816 -0.130 RESID 84 (Q): N 123.141 123.141 126.952 -3.811 RESID 84 (Q): HA 4.787 4.787 5.146 -0.359 RESID 84 (Q): C 174.077 174.077 175.098 -1.021 RESID 84 (Q): CA 55.073 55.073 54.321 0.752 RESID 84 (Q): CB 32.723 32.723 33.094 -0.371 RESID 84 (Q): H 8.287 8.287 9.220 -0.933 RESID 85 (F): N 121.281 121.281 118.494 2.787 RESID 85 (F): HA 5.288 5.288 5.002 0.286 RESID 85 (F): C 175.063 175.063 175.224 -0.161 RESID 85 (F): CA 57.435 57.435 56.982 0.453 RESID 85 (F): CB 41.208 41.208 43.866 -2.658 RESID 85 (F): H 9.241 9.241 9.311 -0.070 RESID 86 (H): N 125.300 125.300 122.304 2.996 RESID 86 (H): HA 4.747 4.747 4.873 -0.126 RESID 86 (H): C 172.315 172.315 173.109 -0.794 RESID 86 (H): CA 52.353 52.353 54.552 -2.199 RESID 86 (H): CB 30.085 30.085 32.315 -2.230 RESID 86 (H): H 9.340 9.340 8.757 0.583 RESID 87 (V): N 127.396 127.396 128.036 -0.640 RESID 87 (V): HA 4.223 4.223 5.460 -1.237 RESID 87 (V): C 173.887 173.887 173.488 0.399 RESID 87 (V): CA 61.138 61.138 58.450 2.688 RESID 87 (V): CB 31.976 31.976 35.873 -3.897 RESID 87 (V): H 8.722 8.722 9.160 -0.438 RESID 88 (I): N 127.814 127.814 129.572 -1.758 RESID 88 (I): HA 3.785 3.785 4.358 -0.573 RESID 88 (I): C 174.542 174.542 175.454 -0.912 RESID 88 (I): CA 60.420 60.420 59.576 0.844 RESID 88 (I): CB 41.068 41.068 38.473 2.595 RESID 88 (I): H 8.605 8.605 8.719 -0.114 RESID 89 (F): N 125.156 125.156 128.607 -3.451 RESID 89 (F): HA 5.681 5.681 5.103 0.578 RESID 89 (F): C 175.138 175.138 175.587 -0.449 RESID 89 (F): CA 53.319 53.319 54.868 -1.549 RESID 89 (F): CB 39.410 39.410 37.595 1.815 RESID 89 (F): H 7.872 7.872 9.141 -1.269 RESID 90 (D): N 125.113 125.113 125.184 -0.071 RESID 90 (D): HA 4.811 4.811 4.889 -0.078 RESID 90 (D): C 176.988 176.988 175.120 1.868 RESID 90 (D): CA 54.501 54.501 54.163 0.338 RESID 90 (D): CB 42.286 42.286 41.339 0.947 RESID 90 (D): H 8.740 8.740 8.583 0.157 RESID 91 (E): N 124.589 124.589 127.600 -3.011 RESID 91 (E): HA 4.374 4.374 4.566 -0.192 RESID 91 (E): C 175.801 175.801 174.921 0.880 RESID 91 (E): CA 57.471 57.471 54.251 3.220 RESID 91 (E): CB 31.192 31.192 30.250 0.942 RESID 91 (E): H 9.028 9.028 8.113 0.915 N HA C CA CB H RESID 9 (A): 1.696 0.496 1.867 -0.354 1.143 0.143 RESID 10 (V): 0.720 -0.039 0.774 -0.095 0.491 -0.225 RESID 11 (D): -2.946 0.087 1.672 1.519 0.373 -0.295 RESID 12 (V): 0.608 -0.055 1.037 2.055 -0.881 0.447 RESID 13 (E): 4.747 0.186 1.071 1.242 0.227 0.456 RESID 14 (I): 5.013 0.073 0.372 -1.022 0.546 -0.545 RESID 15 (H): 0.216 0.425 1.411 0.446 -1.147 0.121 RESID 16 (F): -8.137 0.719 ----- -2.482 1.722 0.014 RESID 17 (P): ----- -0.125 2.352 1.068 -0.978 ----- RESID 18 (L): 7.460 -0.416 0.689 3.306 2.067 0.932 RESID 19 (K): 0.515 -0.436 2.673 2.988 -0.424 1.474 RESID 20 (R): -5.505 -0.199 1.172 1.264 -1.157 -0.996 RESID 21 (I): 0.463 0.353 0.012 -1.768 2.360 -0.337 RESID 22 (A): 4.759 -0.223 1.099 2.018 0.522 -0.051 RESID 23 (A): -2.555 -0.092 0.920 -0.599 -0.383 -1.314 RESID 24 (E): 3.578 -0.257 1.763 3.661 -0.471 1.091 RESID 25 (G): -1.876 ----- 0.941 -0.296 ----- -0.004 RESID 26 (Y): -2.821 0.244 -1.798 -0.483 -0.527 -0.691 RESID 27 (A): 3.178 -0.522 -1.171 -0.772 0.003 -1.066 RESID 28 (E): -4.754 0.589 ----- -4.149 1.031 -0.863 RESID 29 (D): 1.724 0.085 -1.233 -2.849 0.604 -1.207 RESID 30 (E): 10.545 -0.315 -0.820 0.534 0.007 1.302 RESID 31 (L): -0.403 0.051 1.740 1.033 -0.597 0.423 RESID 32 (L): -2.115 -0.402 -0.300 0.506 -0.024 -1.350 RESID 33 (L): -3.537 0.052 2.925 0.523 0.570 -0.979 RESID 34 (N): 2.567 0.163 0.931 0.047 -0.143 0.280 RESID 35 (Q): 0.378 0.091 -0.944 -1.203 1.164 -0.612 RESID 36 (M): -4.632 0.249 -1.137 -1.355 -0.639 -0.053 RESID 37 (G): -0.256 ----- 0.494 1.230 ----- -0.376 RESID 38 (K): -0.032 0.313 -2.872 -2.295 -0.373 1.021 RESID 39 (V): 8.102 0.281 ----- -2.268 1.822 -0.479 RESID 40 (N): 9.885 -0.040 -0.477 -0.304 0.607 0.884 RESID 41 (D): -1.972 0.629 0.389 -0.392 3.925 -0.489 RESID 42 (T): -1.823 0.150 ----- -6.440 1.868 0.074 RESID 43 (P): ----- 0.011 -0.767 0.740 3.306 ----- RESID 44 (E): -1.809 -0.172 0.409 2.579 0.395 0.207 RESID 45 (E): 2.474 -0.148 -1.327 -2.269 2.298 -0.279 RESID 46 (E): 4.282 -0.743 1.063 1.458 -2.627 0.563 RESID 47 (G): -6.097 ----- 0.520 0.638 ----- -0.505 RESID 48 (M): 0.657 0.027 ----- 0.755 0.427 0.328 RESID 50 (L): ----- 0.106 0.612 1.586 0.043 ----- RESID 51 (R): -6.375 -0.008 0.684 2.366 2.495 -0.370 RESID 52 (A): -4.912 0.147 1.121 -0.035 0.293 -1.256 RESID 53 (W): 5.851 -0.246 ----- 4.927 -0.505 0.845 RESID 54 (V): -2.090 -0.130 -0.340 1.537 1.172 0.999 RESID 55 (I): -1.769 0.124 ----- 1.286 2.148 -0.527 RESID 56 (K): -1.197 -0.013 0.866 1.095 1.349 0.288 RESID 57 (C): -0.701 -0.366 2.424 2.502 1.351 0.270 RESID 58 (A): 0.461 -0.069 -1.092 0.656 0.289 0.013 RESID 59 (H): -2.493 -0.528 -0.228 0.780 -2.096 -0.537 RESID 60 (E): -0.576 0.097 1.523 2.008 0.561 0.885 RESID 61 (A): 1.214 -0.268 ----- 0.992 -1.003 0.271 RESID 62 (L): -0.451 -0.179 0.650 0.499 1.136 -0.680 RESID 63 (E): -0.539 -0.256 1.595 0.700 0.792 -0.312 RESID 64 (K): -3.740 -0.014 0.940 ----- ----- -0.385 RESID 65 (N): -1.997 -0.081 ----- 0.421 -0.991 -0.443 RESID 66 (P): ----- -0.081 2.307 2.146 2.258 ----- RESID 67 (K): -6.709 -0.207 4.077 0.586 -3.012 -0.042 RESID 68 (I): -4.423 -1.227 2.129 3.615 0.863 -0.820 RESID 69 (R): -9.007 0.254 1.410 0.021 -3.668 -0.091 RESID 70 (E): -5.325 0.089 -0.652 -0.393 0.506 -0.968 RESID 71 (V): -3.121 0.227 ----- 1.099 0.051 0.289 RESID 72 (Y): 4.127 0.661 0.655 0.821 0.753 0.139 RESID 73 (L): -2.361 0.196 0.606 -0.404 2.326 0.453 RESID 74 (K): -0.513 0.332 ----- 0.947 1.174 0.483 RESID 75 (P): ----- 0.958 -0.450 0.171 0.657 ----- RESID 76 (R): -0.187 0.319 3.797 1.610 4.514 2.449 RESID 77 (A): 4.669 -0.328 3.183 4.137 -1.605 1.906 RESID 78 (V): 0.872 -0.117 ----- -0.991 -0.069 -0.383 RESID 79 (K): 4.545 ----- ----- 4.428 ----- 0.680 RESID 80 (N): ----- 0.072 0.170 -0.354 -0.719 ----- RESID 81 (S): -6.641 -0.159 ----- 1.867 1.439 -0.685 RESID 82 (S): 2.427 0.412 1.915 -0.599 2.953 0.090 RESID 83 (V): 1.748 -0.352 0.317 2.566 0.682 -0.130 RESID 84 (Q): -3.811 -0.359 -1.021 0.752 -0.371 -0.933 RESID 85 (F): 2.787 0.286 -0.161 0.453 -2.658 -0.070 RESID 86 (H): 2.996 -0.126 -0.794 -2.199 -2.230 0.583 RESID 87 (V): -0.640 -1.237 0.399 2.688 -3.897 -0.438 RESID 88 (I): -1.758 -0.573 -0.912 0.844 2.595 -0.114 RESID 89 (F): -3.451 0.578 -0.449 -1.549 1.815 -1.269 RESID 90 (D): -0.071 -0.078 1.868 0.338 0.947 0.157 RESID 91 (E): -3.011 -0.192 0.880 3.220 0.942 0.915 DATA CS_STAT_INFO N RMS: 3.954 ppm Count: 76 Average Difference: 0.314 +/- 3.968 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 84 Average Difference: 0.018 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.465 ppm Count: 69 Average Difference: -0.638 +/- 1.328 ppm DATA CS_STAT_INFO CA RMS: 1.943 ppm Count: 82 Average Difference: -0.562 +/- 1.871 ppm DATA CS_STAT_INFO CB RMS: 1.649 ppm Count: 78 Average Difference: -0.422 +/- 1.605 ppm DATA CS_STAT_INFO HN RMS: 0.751 ppm Count: 76 Average Difference: 0.022 +/- 0.755 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.352 4.352 4.463 -0.111 RESID 8 (P): C 176.467 176.467 176.168 0.299 RESID 8 (P): CA 63.363 63.363 63.793 -0.430 RESID 8 (P): CB 32.389 32.389 32.361 0.028 RESID 9 (A): N 124.419 124.419 118.305 6.114 RESID 9 (A): HA 4.407 4.407 4.411 -0.004 RESID 9 (A): C 177.826 177.826 176.977 0.849 RESID 9 (A): CA 52.552 52.552 52.222 0.330 RESID 9 (A): CB 19.854 19.854 20.537 -0.683 RESID 9 (A): H 8.301 8.301 7.922 0.379 RESID 10 (V): N 120.778 120.778 120.280 0.498 RESID 10 (V): HA 4.159 4.159 4.221 -0.062 RESID 10 (V): C 175.233 175.233 174.083 1.150 RESID 10 (V): CA 62.133 62.133 61.925 0.207 RESID 10 (V): CB 33.820 33.820 33.841 -0.021 RESID 10 (V): H 8.095 8.095 7.821 0.274 RESID 11 (D): N 125.133 125.133 127.077 -1.944 RESID 11 (D): HA 5.032 5.032 4.928 0.104 RESID 11 (D): C 176.892 176.892 174.851 2.041 RESID 11 (D): CA 54.593 54.593 53.411 1.182 RESID 11 (D): CB 42.662 42.662 43.007 -0.345 RESID 11 (D): H 8.285 8.285 8.505 -0.220 RESID 12 (V): N 124.553 124.553 124.986 -0.433 RESID 12 (V): HA 4.125 4.125 4.288 -0.163 RESID 12 (V): C 175.226 175.226 174.368 0.858 RESID 12 (V): CA 62.622 62.622 60.216 2.406 RESID 12 (V): CB 33.328 33.328 35.285 -1.957 RESID 12 (V): H 8.615 8.615 7.823 0.792 RESID 13 (E): N 130.776 130.776 123.748 7.028 RESID 13 (E): HA 5.091 5.091 5.124 -0.033 RESID 13 (E): C 175.853 175.853 175.187 0.666 RESID 13 (E): CA 56.269 56.269 55.258 1.011 RESID 13 (E): CB 31.636 31.636 31.532 0.104 RESID 13 (E): H 8.796 8.796 8.442 0.354 RESID 14 (I): N 128.969 128.969 124.682 4.287 RESID 14 (I): HA 4.373 4.373 4.571 -0.198 RESID 14 (I): C 174.048 174.048 173.867 0.181 RESID 14 (I): CA 58.779 58.779 59.484 -0.705 RESID 14 (I): CB 41.986 41.986 41.348 0.638 RESID 14 (I): H 8.602 8.602 9.089 -0.487 RESID 15 (H): N 124.354 124.354 125.060 -0.706 RESID 15 (H): HA 5.254 5.254 4.759 0.495 RESID 15 (H): C 174.830 174.830 173.501 1.329 RESID 15 (H): CA 54.387 54.387 53.481 0.906 RESID 15 (H): CB 30.504 30.504 31.770 -1.266 RESID 15 (H): H 8.926 8.926 9.416 -0.490 RESID 16 (F): N 117.887 117.887 125.916 -8.029 RESID 16 (F): HA 5.601 5.601 4.938 0.663 RESID 16 (F): CA 51.560 51.560 54.175 -2.615 RESID 16 (F): CB 42.990 42.990 41.672 1.317 RESID 16 (F): H 8.758 8.758 8.671 0.087 RESID 17 (P): HA 4.759 4.759 4.863 -0.104 RESID 17 (P): C 178.833 178.833 176.269 2.564 RESID 17 (P): CA 63.058 63.058 61.773 1.286 RESID 17 (P): CB 31.960 31.960 33.066 -1.106 RESID 18 (L): N 131.092 131.092 123.958 7.134 RESID 18 (L): HA 3.746 3.746 4.331 -0.585 RESID 18 (L): C 177.657 177.657 176.141 1.516 RESID 18 (L): CA 59.042 59.042 54.622 4.420 RESID 18 (L): CB 43.774 43.774 39.757 4.017 RESID 18 (L): H 9.189 9.189 8.288 0.901 RESID 19 (K): N 113.358 113.358 118.092 -4.734 RESID 19 (K): HA 3.915 3.915 4.421 -0.506 RESID 19 (K): C 179.580 179.580 176.942 2.638 RESID 19 (K): CA 59.475 59.475 56.838 2.637 RESID 19 (K): CB 32.676 32.676 33.956 -1.280 RESID 19 (K): H 8.967 8.967 8.413 0.554 RESID 20 (R): N 113.649 113.649 118.740 -5.091 RESID 20 (R): HA 4.352 4.352 4.461 -0.109 RESID 20 (R): C 179.148 179.148 178.451 0.697 RESID 20 (R): CA 57.803 57.803 57.114 0.689 RESID 20 (R): CB 31.130 31.130 31.672 -0.542 RESID 20 (R): H 7.118 7.118 7.778 -0.660 RESID 21 (I): N 117.305 117.305 115.423 1.882 RESID 21 (I): HA 4.318 4.318 4.013 0.305 RESID 21 (I): C 175.336 175.336 175.265 0.071 RESID 21 (I): CA 59.592 59.592 61.343 -1.751 RESID 21 (I): CB 39.017 39.017 36.741 2.276 RESID 21 (I): H 7.752 7.752 7.532 0.220 RESID 22 (A): N 123.637 123.637 119.313 4.324 RESID 22 (A): HA 4.087 4.087 4.312 -0.225 RESID 22 (A): C 177.701 177.701 176.322 1.379 RESID 22 (A): CA 53.390 53.390 51.481 1.909 RESID 22 (A): CB 20.048 20.048 19.474 0.574 RESID 22 (A): H 7.759 7.759 7.737 0.022 RESID 23 (A): N 120.182 120.182 122.807 -2.625 RESID 23 (A): HA 4.285 4.285 4.355 -0.070 RESID 23 (A): C 178.285 178.285 176.821 1.464 RESID 23 (A): CA 52.906 52.906 52.935 -0.029 RESID 23 (A): CB 20.190 20.190 20.475 -0.285 RESID 23 (A): H 6.732 6.732 7.816 -1.084 RESID 24 (E): N 119.837 119.837 117.992 1.845 RESID 24 (E): HA 4.165 4.165 4.548 -0.383 RESID 24 (E): C 179.026 179.026 177.305 1.721 RESID 24 (E): CA 59.482 59.482 56.064 3.418 RESID 24 (E): CB 29.977 29.977 31.267 -1.290 RESID 24 (E): H 8.830 8.830 8.300 0.530 RESID 25 (G): N 107.505 107.505 108.408 -0.903 RESID 25 (G): C 176.338 176.338 175.717 0.621 RESID 25 (G): CA 46.077 46.077 46.343 -0.266 RESID 25 (G): H 8.425 8.425 8.783 -0.358 RESID 26 (Y): N 119.505 119.505 122.469 -2.964 RESID 26 (Y): HA 4.256 4.256 3.993 0.263 RESID 26 (Y): C 176.005 176.005 177.180 -1.175 RESID 26 (Y): CA 60.714 60.714 62.125 -1.411 RESID 26 (Y): CB 37.497 37.497 38.160 -0.663 RESID 26 (Y): H 7.262 7.262 8.123 -0.861 RESID 27 (A): N 122.574 122.574 119.148 3.426 RESID 27 (A): HA 3.464 3.464 4.006 -0.542 RESID 27 (A): C 178.550 178.550 179.588 -1.038 RESID 27 (A): CA 54.172 54.172 54.983 -0.811 RESID 27 (A): CB 18.075 18.075 18.047 0.028 RESID 27 (A): H 6.867 6.867 8.125 -1.258 RESID 28 (E): N 114.244 114.244 119.003 -4.759 RESID 28 (E): HA 4.339 4.339 3.878 0.461 RESID 28 (E): CA 55.252 55.252 59.288 -4.036 RESID 28 (E): CB 30.445 30.445 29.413 1.032 RESID 28 (E): H 7.285 7.285 8.172 -0.887 RESID 29 (D): N 120.177 120.177 118.129 2.048 RESID 29 (D): HA 4.457 4.457 4.342 0.115 RESID 29 (D): C 177.771 177.771 179.053 -1.282 RESID 29 (D): CA 54.448 54.448 57.374 -2.926 RESID 29 (D): CB 41.689 41.689 41.059 0.630 RESID 29 (D): H 7.083 7.083 8.249 -1.166 RESID 30 (E): N 129.724 129.724 119.085 10.639 RESID 30 (E): HA 3.962 3.962 4.277 -0.315 RESID 30 (E): C 178.184 178.184 179.100 -0.916 RESID 30 (E): CA 59.356 59.356 58.777 0.579 RESID 30 (E): CB 30.281 30.281 30.293 -0.012 RESID 30 (E): H 9.081 9.081 7.748 1.333 RESID 31 (L): N 120.990 120.990 121.259 -0.269 RESID 31 (L): HA 4.159 4.159 4.125 0.034 RESID 31 (L): C 180.910 180.910 179.419 1.491 RESID 31 (L): CA 59.080 59.080 58.039 1.040 RESID 31 (L): CB 41.682 41.682 42.299 -0.617 RESID 31 (L): H 8.323 8.323 7.967 0.356 RESID 32 (L): N 116.856 116.856 119.537 -2.681 RESID 32 (L): HA 3.952 3.952 4.381 -0.429 RESID 32 (L): C 179.086 179.086 179.302 -0.216 RESID 32 (L): CA 58.018 58.018 57.608 0.410 RESID 32 (L): CB 40.951 40.951 41.093 -0.142 RESID 32 (L): H 7.225 7.225 8.605 -1.380 RESID 33 (L): N 117.769 117.769 121.699 -3.930 RESID 33 (L): HA 3.922 3.922 3.932 -0.010 RESID 33 (L): C 181.207 181.207 177.993 3.214 RESID 33 (L): CA 58.810 58.810 58.262 0.548 RESID 33 (L): CB 42.112 42.112 41.643 0.469 RESID 33 (L): H 6.943 6.943 8.087 -1.144 RESID 34 (N): N 118.848 118.848 115.984 2.864 RESID 34 (N): HA 4.536 4.536 4.380 0.156 RESID 34 (N): C 178.881 178.881 177.991 0.890 RESID 34 (N): CA 56.303 56.303 56.285 0.018 RESID 34 (N): CB 38.580 38.580 38.653 -0.072 RESID 34 (N): H 8.320 8.320 8.154 0.166 RESID 35 (Q): N 118.808 118.808 119.321 -0.513 RESID 35 (Q): HA 4.347 4.347 4.040 0.307 RESID 35 (Q): C 177.483 177.483 178.221 -0.738 RESID 35 (Q): CA 57.275 57.275 59.026 -1.751 RESID 35 (Q): CB 29.878 29.878 28.875 1.003 RESID 35 (Q): H 8.053 8.053 8.678 -0.625 RESID 36 (M): N 116.334 116.334 118.064 -1.730 RESID 36 (M): HA 4.718 4.718 4.403 0.315 RESID 36 (M): C 177.424 177.424 178.816 -1.392 RESID 36 (M): CA 54.879 54.879 56.893 -2.014 RESID 36 (M): CB 31.263 31.263 31.406 -0.143 RESID 36 (M): H 7.596 7.596 8.090 -0.494 RESID 37 (G): N 106.238 106.238 106.150 0.088 RESID 37 (G): C 175.666 175.666 175.100 0.566 RESID 37 (G): CA 47.573 47.573 46.465 1.108 RESID 37 (G): H 7.827 7.827 7.914 -0.087 RESID 38 (K): N 120.688 120.688 120.220 0.468 RESID 38 (K): HA 4.413 4.413 4.144 0.269 RESID 38 (K): C 176.395 176.395 179.038 -2.643 RESID 38 (K): CA 56.332 56.332 58.543 -2.211 RESID 38 (K): CB 32.091 32.091 32.922 -0.831 RESID 38 (K): H 8.543 8.543 7.666 0.877 RESID 39 (V): N 123.143 123.143 115.724 7.419 RESID 39 (V): HA 4.077 4.077 3.821 0.256 RESID 39 (V): CA 62.829 62.829 64.938 -2.109 RESID 39 (V): CB 33.710 33.710 32.016 1.694 RESID 39 (V): H 7.711 7.711 8.279 -0.568 RESID 40 (N): N 125.464 125.464 116.823 8.641 RESID 40 (N): HA 4.783 4.783 4.853 -0.070 RESID 40 (N): C 174.870 174.870 173.997 0.873 RESID 40 (N): CA 53.494 53.494 53.530 -0.036 RESID 40 (N): CB 40.393 40.393 40.030 0.363 RESID 40 (N): H 8.692 8.692 8.255 0.437 RESID 41 (D): N 116.195 116.195 118.993 -2.798 RESID 41 (D): HA 5.133 5.133 4.490 0.643 RESID 41 (D): C 177.048 177.048 175.576 1.472 RESID 41 (D): CA 56.422 56.422 55.535 0.887 RESID 41 (D): CB 43.353 43.353 40.058 3.295 RESID 41 (D): H 8.403 8.403 8.722 -0.319 RESID 42 (T): N 111.139 111.139 110.575 0.564 RESID 42 (T): HA 4.646 4.646 4.471 0.175 RESID 42 (T): CA 57.844 57.844 62.482 -4.638 RESID 42 (T): CB 70.269 70.269 69.181 1.088 RESID 42 (T): H 7.532 7.532 7.711 -0.179 RESID 43 (P): HA 4.534 4.534 4.625 -0.091 RESID 43 (P): C 175.550 175.550 176.137 -0.587 RESID 43 (P): CA 63.124 63.124 62.512 0.612 RESID 43 (P): CB 34.450 34.450 30.600 3.850 RESID 44 (E): N 121.809 121.809 121.899 -0.090 RESID 44 (E): HA 4.138 4.138 4.357 -0.219 RESID 44 (E): C 176.266 176.266 176.109 0.157 RESID 44 (E): CA 58.583 58.583 55.864 2.719 RESID 44 (E): CB 30.878 30.878 30.575 0.303 RESID 44 (E): H 8.515 8.515 8.285 0.230 RESID 45 (E): N 122.167 122.167 120.307 1.860 RESID 45 (E): HA 4.352 4.352 4.495 -0.143 RESID 45 (E): C 175.468 175.468 176.841 -1.373 RESID 45 (E): CA 54.805 54.805 57.279 -2.474 RESID 45 (E): CB 32.425 32.425 30.644 1.781 RESID 45 (E): H 8.406 8.406 8.666 -0.260 RESID 46 (E): N 123.100 123.100 117.828 5.272 RESID 46 (E): HA 3.748 3.748 4.634 -0.886 RESID 46 (E): C 177.108 177.108 175.358 1.750 RESID 46 (E): CA 57.786 57.786 56.020 1.766 RESID 46 (E): CB 28.617 28.617 30.659 -2.042 RESID 46 (E): H 8.729 8.729 8.441 0.288 RESID 47 (G): N 102.684 102.684 107.401 -4.717 RESID 47 (G): C 174.278 174.278 173.117 1.161 RESID 47 (G): CA 45.972 45.972 46.173 -0.201 RESID 47 (G): H 8.513 8.513 9.008 -0.495 RESID 48 (M): N 120.460 120.460 120.971 -0.511 RESID 48 (M): HA 5.004 5.004 4.955 0.049 RESID 48 (M): CA 53.307 53.307 52.656 0.651 RESID 48 (M): CB 35.537 35.537 34.686 0.851 RESID 48 (M): H 8.056 8.056 8.226 -0.170 RESID 50 (L): HA 4.151 4.151 4.129 0.022 RESID 50 (L): C 179.381 179.381 178.796 0.585 RESID 50 (L): CA 59.884 59.884 58.540 1.344 RESID 50 (L): CB 40.795 40.795 41.072 -0.278 RESID 51 (R): N 113.058 113.058 119.381 -6.323 RESID 51 (R): HA 3.826 3.826 3.767 0.059 RESID 51 (R): C 178.376 178.376 177.744 0.632 RESID 51 (R): CA 61.473 61.473 58.892 2.581 RESID 51 (R): CB 31.095 31.095 28.707 2.388 RESID 51 (R): H 8.076 8.076 7.945 0.131 RESID 52 (A): N 118.144 118.144 122.964 -4.820 RESID 52 (A): HA 4.090 4.090 3.912 0.178 RESID 52 (A): C 180.673 180.673 179.554 1.119 RESID 52 (A): CA 54.971 54.971 54.995 -0.024 RESID 52 (A): CB 18.918 18.918 18.461 0.457 RESID 52 (A): H 7.095 7.095 8.290 -1.195 RESID 53 (W): N 121.809 121.809 116.353 5.456 RESID 53 (W): HA 4.309 4.309 4.547 -0.238 RESID 53 (W): CA 62.932 62.932 58.101 4.831 RESID 53 (W): CB 28.512 28.512 28.718 -0.206 RESID 53 (W): H 8.608 8.608 7.778 0.830 RESID 54 (V): N 120.508 120.508 122.234 -1.726 RESID 54 (V): HA 2.844 2.844 3.056 -0.212 RESID 54 (V): C 177.917 177.917 178.355 -0.438 RESID 54 (V): CA 67.434 67.434 66.015 1.419 RESID 54 (V): CB 31.517 31.517 30.329 1.188 RESID 54 (V): H 8.352 8.352 6.937 1.415 RESID 55 (I): N 118.131 118.131 119.459 -1.328 RESID 55 (I): HA 3.327 3.327 3.252 0.075 RESID 55 (I): CA 66.790 66.790 65.156 1.634 RESID 55 (I): CB 39.269 39.269 37.129 2.140 RESID 55 (I): H 7.574 7.574 8.081 -0.507 RESID 56 (K): N 120.517 120.517 121.886 -1.369 RESID 56 (K): HA 4.052 4.052 4.053 -0.001 RESID 56 (K): C 179.574 179.574 178.489 1.085 RESID 56 (K): CA 60.575 60.575 59.389 1.186 RESID 56 (K): CB 33.131 33.131 31.756 1.375 RESID 56 (K): H 8.354 8.354 8.165 0.189 RESID 57 (C): N 116.239 116.239 116.457 -0.218 RESID 57 (C): HA 3.914 3.914 4.190 -0.276 RESID 57 (C): C 178.985 178.985 176.996 1.989 RESID 57 (C): CA 63.432 63.432 63.018 0.414 RESID 57 (C): CB 27.589 27.589 27.229 0.360 RESID 57 (C): H 8.501 8.501 8.103 0.398 RESID 58 (A): N 123.819 123.819 123.759 0.060 RESID 58 (A): HA 4.035 4.035 4.308 -0.273 RESID 58 (A): C 177.753 177.753 178.700 -0.947 RESID 58 (A): CA 56.077 56.077 55.611 0.466 RESID 58 (A): CB 18.229 18.229 18.166 0.063 RESID 58 (A): H 8.605 8.605 8.288 0.317 RESID 59 (H): N 115.595 115.595 115.757 -0.162 RESID 59 (H): HA 3.515 3.515 4.206 -0.691 RESID 59 (H): C 177.271 177.271 177.329 -0.058 RESID 59 (H): CA 60.700 60.700 58.939 1.761 RESID 59 (H): CB 27.791 27.791 29.658 -1.867 RESID 59 (H): H 8.132 8.132 8.609 -0.477 RESID 60 (E): N 117.847 117.847 119.746 -1.899 RESID 60 (E): HA 3.774 3.774 3.965 -0.191 RESID 60 (E): C 179.157 179.157 177.431 1.726 RESID 60 (E): CA 59.774 59.774 57.822 1.952 RESID 60 (E): CB 29.897 29.897 29.195 0.702 RESID 60 (E): H 8.623 8.623 7.561 1.062 RESID 61 (A): N 122.193 122.193 120.943 1.250 RESID 61 (A): HA 4.063 4.063 4.145 -0.082 RESID 61 (A): CA 55.334 55.334 54.082 1.252 RESID 61 (A): CB 18.359 18.359 18.829 -0.471 RESID 61 (A): H 7.891 7.891 7.637 0.254 RESID 62 (L): N 120.135 120.135 119.793 0.342 RESID 62 (L): HA 3.961 3.961 3.975 -0.014 RESID 62 (L): C 178.813 178.813 178.244 0.569 RESID 62 (L): CA 56.519 56.519 56.355 0.165 RESID 62 (L): CB 42.684 42.684 41.806 0.878 RESID 62 (L): H 7.080 7.080 7.354 -0.274 RESID 63 (E): N 118.288 118.288 119.113 -0.825 RESID 63 (E): HA 3.706 3.706 3.959 -0.253 RESID 63 (E): C 179.261 179.261 177.631 1.630 RESID 63 (E): CA 59.196 59.196 58.429 0.767 RESID 63 (E): CB 30.065 30.065 29.222 0.843 RESID 63 (E): H 7.594 7.594 7.919 -0.325 RESID 64 (K): N 116.167 116.167 119.402 -3.235 RESID 64 (K): HA 4.077 4.077 4.097 -0.020 RESID 64 (K): C 177.763 177.763 176.547 1.216 RESID 64 (K): H 7.342 7.342 7.704 -0.362 RESID 65 (N): N 113.899 113.899 116.257 -2.358 RESID 65 (N): HA 4.955 4.955 5.056 -0.101 RESID 65 (N): CA 50.853 50.853 50.128 0.725 RESID 65 (N): CB 39.463 39.463 39.916 -0.453 RESID 65 (N): H 7.480 7.480 7.875 -0.395 RESID 66 (P): HA 4.595 4.595 4.795 -0.200 RESID 66 (P): C 177.769 177.769 175.557 2.212 RESID 66 (P): CA 64.477 64.477 62.608 1.869 RESID 66 (P): CB 32.840 32.840 30.128 2.712 RESID 67 (K): N 115.189 115.189 121.794 -6.605 RESID 67 (K): HA 4.264 4.264 4.532 -0.268 RESID 67 (K): C 178.271 178.271 174.231 4.040 RESID 67 (K): CA 55.906 55.906 55.025 0.881 RESID 67 (K): CB 33.131 33.131 36.233 -3.103 RESID 67 (K): H 7.611 7.611 7.782 -0.171 RESID 68 (I): N 118.905 118.905 123.693 -4.788 RESID 68 (I): HA 4.170 4.170 5.230 -1.060 RESID 68 (I): C 177.006 177.006 175.222 1.784 RESID 68 (I): CA 63.373 63.373 59.556 3.817 RESID 68 (I): CB 39.916 39.916 39.209 0.707 RESID 68 (I): H 7.662 7.662 8.555 -0.893 RESID 69 (R): N 119.690 119.690 130.494 -10.804 RESID 69 (R): HA 4.956 4.956 4.700 0.256 RESID 69 (R): C 175.294 175.294 173.701 1.593 RESID 69 (R): CA 54.493 54.493 54.684 -0.191 RESID 69 (R): CB 31.487 31.487 34.186 -2.699 RESID 69 (R): H 9.018 9.018 9.279 -0.261 RESID 70 (E): N 116.461 116.461 124.973 -8.512 RESID 70 (E): HA 4.961 4.961 4.785 0.176 RESID 70 (E): C 174.398 174.398 174.800 -0.402 RESID 70 (E): CA 54.537 54.537 54.607 -0.070 RESID 70 (E): CB 32.850 32.850 32.198 0.652 RESID 70 (E): H 7.565 7.565 8.586 -1.022 RESID 71 (V): N 116.838 116.838 121.070 -4.232 RESID 71 (V): HA 4.461 4.461 4.296 0.165 RESID 71 (V): CA 61.024 61.024 60.084 0.940 RESID 71 (V): CB 35.777 35.777 36.349 -0.572 RESID 71 (V): H 8.946 8.946 8.556 0.390 RESID 72 (Y): N 125.566 125.566 120.709 4.857 RESID 72 (Y): HA 5.433 5.433 4.914 0.519 RESID 72 (Y): C 176.183 176.183 173.711 2.472 RESID 72 (Y): CA 57.950 57.950 55.273 2.677 RESID 72 (Y): CB 40.213 40.213 39.194 1.019 RESID 72 (Y): H 8.689 8.689 7.737 0.952 RESID 73 (L): N 122.757 122.757 124.108 -1.351 RESID 73 (L): HA 5.020 5.020 4.850 0.170 RESID 73 (L): C 176.134 176.134 175.676 0.458 RESID 73 (L): CA 53.708 53.708 53.671 0.037 RESID 73 (L): CB 46.349 46.349 46.584 -0.235 RESID 73 (L): H 9.202 9.202 9.110 0.092 RESID 74 (K): N 124.941 124.941 122.653 2.288 RESID 74 (K): HA 5.336 5.336 5.199 0.137 RESID 74 (K): CA 53.473 53.473 52.334 1.139 RESID 74 (K): CB 34.986 34.986 35.422 -0.436 RESID 74 (K): H 9.205 9.205 8.570 0.635 RESID 75 (P): HA 3.959 3.959 2.282 1.677 RESID 75 (P): C 176.549 176.549 176.786 -0.237 RESID 75 (P): CA 63.450 63.450 62.069 1.381 RESID 75 (P): CB 32.618 32.618 31.747 0.871 RESID 76 (R): N 122.429 122.429 122.693 -0.264 RESID 76 (R): HA 4.408 4.408 4.118 0.290 RESID 76 (R): C 178.244 178.244 174.536 3.708 RESID 76 (R): CA 56.823 56.823 55.492 1.331 RESID 76 (R): CB 32.455 32.455 27.964 4.491 RESID 76 (R): H 10.063 10.063 7.992 2.071 RESID 77 (A): N 127.287 127.287 123.807 3.480 RESID 77 (A): HA 4.141 4.141 4.524 -0.383 RESID 77 (A): C 179.691 179.691 177.127 2.564 RESID 77 (A): CA 54.868 54.868 50.656 4.212 RESID 77 (A): CB 19.502 19.502 20.460 -0.958 RESID 77 (A): H 9.710 9.710 8.034 1.676 RESID 78 (V): N 118.326 118.326 117.356 0.970 RESID 78 (V): HA 4.021 4.021 3.983 0.038 RESID 78 (V): CA 63.481 63.481 64.588 -1.107 RESID 78 (V): CB 32.599 32.599 32.159 0.440 RESID 78 (V): H 7.954 7.954 8.316 -0.362 RESID 79 (K): N 125.429 125.429 119.839 5.590 RESID 79 (K): CA 59.788 59.788 56.832 2.956 RESID 79 (K): H 8.695 8.695 8.014 0.681 RESID 80 (N): HA 4.790 4.790 4.643 0.147 RESID 80 (N): C 175.317 175.317 175.619 -0.302 RESID 80 (N): CA 53.704 53.704 53.611 0.093 RESID 80 (N): CB 38.854 38.854 38.276 0.578 RESID 81 (S): N 113.408 113.408 122.235 -8.827 RESID 81 (S): HA 4.408 4.408 4.439 -0.031 RESID 81 (S): CA 59.296 59.296 58.810 0.486 RESID 81 (S): CB 64.171 64.171 62.971 1.200 RESID 81 (S): H 7.715 7.715 9.513 -1.798 RESID 82 (S): N 117.894 117.894 113.876 4.018 RESID 82 (S): HA 4.541 4.541 4.120 0.421 RESID 82 (S): C 174.196 174.196 172.723 1.473 RESID 82 (S): CA 58.767 58.767 59.169 -0.402 RESID 82 (S): CB 64.382 64.382 61.653 2.729 RESID 82 (S): H 8.472 8.472 7.948 0.524 RESID 83 (V): N 122.430 122.430 119.298 3.132 RESID 83 (V): HA 4.401 4.401 4.349 0.052 RESID 83 (V): C 174.614 174.614 173.630 0.984 RESID 83 (V): CA 62.532 62.532 60.296 2.236 RESID 83 (V): CB 34.388 34.388 33.229 1.159 RESID 83 (V): H 7.686 7.686 8.065 -0.379 RESID 84 (Q): N 123.141 123.141 127.288 -4.147 RESID 84 (Q): HA 4.787 4.787 5.337 -0.550 RESID 84 (Q): C 174.077 174.077 175.313 -1.236 RESID 84 (Q): CA 55.073 55.073 54.332 0.741 RESID 84 (Q): CB 32.723 32.723 32.747 -0.024 RESID 84 (Q): H 8.287 8.287 8.703 -0.416 RESID 85 (F): N 121.281 121.281 119.047 2.234 RESID 85 (F): HA 5.288 5.288 5.125 0.163 RESID 85 (F): C 175.063 175.063 175.149 -0.086 RESID 85 (F): CA 57.435 57.435 57.022 0.413 RESID 85 (F): CB 41.208 41.208 43.957 -2.749 RESID 85 (F): H 9.241 9.241 9.718 -0.477 RESID 86 (H): N 125.300 125.300 122.104 3.196 RESID 86 (H): HA 4.747 4.747 5.064 -0.317 RESID 86 (H): C 172.315 172.315 173.412 -1.097 RESID 86 (H): CA 52.353 52.353 55.098 -2.745 RESID 86 (H): CB 30.085 30.085 32.388 -2.303 RESID 86 (H): H 9.340 9.340 9.026 0.314 RESID 87 (V): N 127.396 127.396 128.419 -1.023 RESID 87 (V): HA 4.223 4.223 5.545 -1.322 RESID 87 (V): C 173.887 173.887 173.353 0.534 RESID 87 (V): CA 61.138 61.138 58.575 2.563 RESID 87 (V): CB 31.976 31.976 35.793 -3.817 RESID 87 (V): H 8.722 8.722 9.166 -0.444 RESID 88 (I): N 127.814 127.814 130.065 -2.251 RESID 88 (I): HA 3.785 3.785 4.083 -0.298 RESID 88 (I): C 174.542 174.542 175.033 -0.491 RESID 88 (I): CA 60.420 60.420 59.614 0.806 RESID 88 (I): CB 41.068 41.068 38.384 2.684 RESID 88 (I): H 8.605 8.605 8.411 0.194 RESID 89 (F): N 125.156 125.156 128.213 -3.057 RESID 89 (F): HA 5.681 5.681 5.301 0.380 RESID 89 (F): C 175.138 175.138 175.507 -0.369 RESID 89 (F): CA 53.319 53.319 55.088 -1.769 RESID 89 (F): CB 39.410 39.410 38.353 1.057 RESID 89 (F): H 7.872 7.872 8.699 -0.827 RESID 90 (D): N 125.113 125.113 125.255 -0.142 RESID 90 (D): HA 4.811 4.811 4.922 -0.111 RESID 90 (D): C 176.988 176.988 175.086 1.902 RESID 90 (D): CA 54.501 54.501 53.881 0.620 RESID 90 (D): CB 42.286 42.286 41.629 0.657 RESID 90 (D): H 8.740 8.740 8.508 0.232 RESID 91 (E): N 124.589 124.589 126.701 -2.112 RESID 91 (E): HA 4.374 4.374 4.587 -0.213 RESID 91 (E): C 175.801 175.801 175.554 0.247 RESID 91 (E): CA 57.471 57.471 54.514 2.957 RESID 91 (E): CB 31.192 31.192 30.170 1.022 RESID 91 (E): H 9.028 9.028 8.434 0.594 N HA C CA CB H RESID 9 (A): 6.114 -0.004 0.849 0.330 -0.683 0.379 RESID 10 (V): 0.498 -0.062 1.150 0.207 -0.021 0.274 RESID 11 (D): -1.944 0.104 2.041 1.182 -0.345 -0.220 RESID 12 (V): -0.433 -0.163 0.858 2.406 -1.957 0.792 RESID 13 (E): 7.028 -0.033 0.666 1.011 0.104 0.354 RESID 14 (I): 4.287 -0.198 0.181 -0.705 0.638 -0.487 RESID 15 (H): -0.706 0.495 1.329 0.906 -1.266 -0.490 RESID 16 (F): -8.029 0.663 ----- -2.615 1.317 0.087 RESID 17 (P): ----- -0.104 2.564 1.286 -1.106 ----- RESID 18 (L): 7.134 -0.585 1.516 4.420 4.017 0.901 RESID 19 (K): -4.734 -0.506 2.638 2.637 -1.280 0.554 RESID 20 (R): -5.091 -0.109 0.697 0.689 -0.542 -0.660 RESID 21 (I): 1.882 0.305 0.071 -1.751 2.276 0.220 RESID 22 (A): 4.324 -0.225 1.379 1.909 0.574 0.022 RESID 23 (A): -2.625 -0.070 1.464 -0.029 -0.285 -1.084 RESID 24 (E): 1.845 -0.383 1.721 3.418 -1.290 0.530 RESID 25 (G): -0.903 ----- 0.621 -0.266 ----- -0.358 RESID 26 (Y): -2.964 0.263 -1.175 -1.411 -0.663 -0.861 RESID 27 (A): 3.426 -0.542 -1.038 -0.811 0.028 -1.258 RESID 28 (E): -4.759 0.461 ----- -4.036 1.032 -0.887 RESID 29 (D): 2.048 0.115 -1.282 -2.926 0.630 -1.166 RESID 30 (E): 10.639 -0.315 -0.916 0.579 -0.012 1.333 RESID 31 (L): -0.269 0.034 1.491 1.040 -0.617 0.356 RESID 32 (L): -2.681 -0.429 -0.216 0.410 -0.142 -1.380 RESID 33 (L): -3.930 -0.010 3.214 0.548 0.469 -1.144 RESID 34 (N): 2.864 0.156 0.890 0.018 -0.072 0.166 RESID 35 (Q): -0.513 0.307 -0.738 -1.751 1.003 -0.625 RESID 36 (M): -1.730 0.315 -1.392 -2.014 -0.143 -0.494 RESID 37 (G): 0.088 ----- 0.566 1.108 ----- -0.087 RESID 38 (K): 0.468 0.269 -2.643 -2.211 -0.831 0.877 RESID 39 (V): 7.419 0.256 ----- -2.109 1.694 -0.568 RESID 40 (N): 8.641 -0.070 0.873 -0.036 0.363 0.437 RESID 41 (D): -2.798 0.643 1.472 0.887 3.295 -0.319 RESID 42 (T): 0.564 0.175 ----- -4.638 1.088 -0.179 RESID 43 (P): ----- -0.091 -0.587 0.612 3.850 ----- RESID 44 (E): -0.090 -0.219 0.157 2.719 0.303 0.230 RESID 45 (E): 1.860 -0.143 -1.373 -2.474 1.781 -0.260 RESID 46 (E): 5.272 -0.886 1.750 1.766 -2.042 0.288 RESID 47 (G): -4.717 ----- 1.161 -0.201 ----- -0.495 RESID 48 (M): -0.511 0.049 ----- 0.651 0.851 -0.170 RESID 50 (L): ----- 0.022 0.585 1.344 -0.278 ----- RESID 51 (R): -6.323 0.059 0.632 2.581 2.388 0.131 RESID 52 (A): -4.820 0.178 1.119 -0.024 0.457 -1.195 RESID 53 (W): 5.456 -0.238 ----- 4.831 -0.206 0.830 RESID 54 (V): -1.726 -0.212 -0.438 1.419 1.188 1.415 RESID 55 (I): -1.328 0.075 ----- 1.634 2.140 -0.507 RESID 56 (K): -1.369 -0.001 1.085 1.186 1.375 0.189 RESID 57 (C): -0.218 -0.276 1.989 0.414 0.360 0.398 RESID 58 (A): 0.060 -0.273 -0.947 0.466 0.063 0.317 RESID 59 (H): -0.162 -0.691 -0.058 1.761 -1.867 -0.477 RESID 60 (E): -1.899 -0.191 1.726 1.952 0.702 1.062 RESID 61 (A): 1.250 -0.082 ----- 1.252 -0.471 0.254 RESID 62 (L): 0.342 -0.014 0.569 0.165 0.878 -0.274 RESID 63 (E): -0.825 -0.253 1.630 0.767 0.843 -0.325 RESID 64 (K): -3.235 -0.020 1.216 ----- ----- -0.362 RESID 65 (N): -2.358 -0.101 ----- 0.725 -0.453 -0.395 RESID 66 (P): ----- -0.200 2.212 1.869 2.712 ----- RESID 67 (K): -6.605 -0.268 4.040 0.881 -3.103 -0.171 RESID 68 (I): -4.788 -1.060 1.784 3.817 0.707 -0.893 RESID 69 (R): -10.804 0.256 1.593 -0.191 -2.699 -0.261 RESID 70 (E): -8.512 0.176 -0.402 -0.070 0.652 -1.022 RESID 71 (V): -4.232 0.165 ----- 0.940 -0.572 0.390 RESID 72 (Y): 4.857 0.519 2.472 2.677 1.019 0.952 RESID 73 (L): -1.351 0.170 0.458 0.037 -0.235 0.092 RESID 74 (K): 2.288 0.137 ----- 1.139 -0.436 0.635 RESID 75 (P): ----- 1.677 -0.237 1.381 0.871 ----- RESID 76 (R): -0.264 0.290 3.708 1.331 4.491 2.071 RESID 77 (A): 3.480 -0.383 2.564 4.212 -0.958 1.676 RESID 78 (V): 0.970 0.038 ----- -1.107 0.440 -0.362 RESID 79 (K): 5.590 ----- ----- 2.956 ----- 0.681 RESID 80 (N): ----- 0.147 -0.302 0.093 0.578 ----- RESID 81 (S): -8.827 -0.031 ----- 0.486 1.200 -1.798 RESID 82 (S): 4.018 0.421 1.473 -0.402 2.729 0.524 RESID 83 (V): 3.132 0.052 0.984 2.236 1.159 -0.379 RESID 84 (Q): -4.147 -0.550 -1.236 0.741 -0.024 -0.416 RESID 85 (F): 2.234 0.163 -0.086 0.413 -2.749 -0.477 RESID 86 (H): 3.196 -0.317 -1.097 -2.745 -2.303 0.314 RESID 87 (V): -1.023 -1.322 0.534 2.563 -3.817 -0.444 RESID 88 (I): -2.251 -0.298 -0.491 0.806 2.684 0.194 RESID 89 (F): -3.057 0.380 -0.369 -1.769 1.057 -0.827 RESID 90 (D): -0.142 -0.111 1.902 0.620 0.657 0.232 RESID 91 (E): -2.112 -0.213 0.247 2.957 1.022 0.594 DATA CS_STAT_INFO N RMS: 4.168 ppm Count: 76 Average Difference: 0.244 +/- 4.188 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 84 Average Difference: 0.042 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 1.477 ppm Count: 69 Average Difference: -0.712 +/- 1.303 ppm DATA CS_STAT_INFO CA RMS: 1.885 ppm Count: 82 Average Difference: -0.569 +/- 1.808 ppm DATA CS_STAT_INFO CB RMS: 1.575 ppm Count: 78 Average Difference: -0.311 +/- 1.554 ppm DATA CS_STAT_INFO HN RMS: 0.725 ppm Count: 76 Average Difference: 0.040 +/- 0.729 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.352 4.352 4.545 -0.193 RESID 8 (P): C 176.467 176.467 175.408 1.059 RESID 8 (P): CA 63.363 63.363 62.821 0.542 RESID 8 (P): CB 32.389 32.389 29.652 2.737 RESID 9 (A): N 124.419 124.419 122.571 1.848 RESID 9 (A): HA 4.407 4.407 4.095 0.312 RESID 9 (A): C 177.826 177.826 178.031 -0.205 RESID 9 (A): CA 52.552 52.552 54.060 -1.508 RESID 9 (A): CB 19.854 19.854 19.252 0.602 RESID 9 (A): H 8.301 8.301 8.094 0.207 RESID 10 (V): N 120.778 120.778 119.014 1.764 RESID 10 (V): HA 4.159 4.159 4.120 0.039 RESID 10 (V): C 175.233 175.233 173.804 1.429 RESID 10 (V): CA 62.133 62.133 62.075 0.058 RESID 10 (V): CB 33.820 33.820 32.739 1.081 RESID 10 (V): H 8.095 8.095 7.702 0.393 RESID 11 (D): N 125.133 125.133 127.971 -2.838 RESID 11 (D): HA 5.032 5.032 5.259 -0.227 RESID 11 (D): C 176.892 176.892 175.359 1.533 RESID 11 (D): CA 54.593 54.593 53.038 1.555 RESID 11 (D): CB 42.662 42.662 42.992 -0.330 RESID 11 (D): H 8.285 8.285 8.525 -0.240 RESID 12 (V): N 124.553 124.553 125.251 -0.698 RESID 12 (V): HA 4.125 4.125 4.204 -0.079 RESID 12 (V): C 175.226 175.226 174.384 0.842 RESID 12 (V): CA 62.622 62.622 60.105 2.517 RESID 12 (V): CB 33.328 33.328 35.105 -1.777 RESID 12 (V): H 8.615 8.615 8.668 -0.053 RESID 13 (E): N 130.776 130.776 124.110 6.666 RESID 13 (E): HA 5.091 5.091 4.691 0.400 RESID 13 (E): C 175.853 175.853 174.959 0.894 RESID 13 (E): CA 56.269 56.269 55.461 0.808 RESID 13 (E): CB 31.636 31.636 31.573 0.063 RESID 13 (E): H 8.796 8.796 8.341 0.455 RESID 14 (I): N 128.969 128.969 125.079 3.890 RESID 14 (I): HA 4.373 4.373 4.273 0.100 RESID 14 (I): C 174.048 174.048 173.785 0.263 RESID 14 (I): CA 58.779 58.779 59.729 -0.950 RESID 14 (I): CB 41.986 41.986 41.248 0.738 RESID 14 (I): H 8.602 8.602 9.135 -0.533 RESID 15 (H): N 124.354 124.354 124.969 -0.615 RESID 15 (H): HA 5.254 5.254 4.805 0.449 RESID 15 (H): C 174.830 174.830 173.661 1.169 RESID 15 (H): CA 54.387 54.387 53.471 0.916 RESID 15 (H): CB 30.504 30.504 31.532 -1.028 RESID 15 (H): H 8.926 8.926 8.872 0.054 RESID 16 (F): N 117.887 117.887 126.283 -8.396 RESID 16 (F): HA 5.601 5.601 4.986 0.615 RESID 16 (F): CA 51.560 51.560 53.976 -2.416 RESID 16 (F): CB 42.990 42.990 41.222 1.768 RESID 16 (F): H 8.758 8.758 9.068 -0.310 RESID 17 (P): HA 4.759 4.759 4.939 -0.180 RESID 17 (P): C 178.833 178.833 176.716 2.117 RESID 17 (P): CA 63.058 63.058 61.962 1.096 RESID 17 (P): CB 31.960 31.960 32.875 -0.915 RESID 18 (L): N 131.092 131.092 123.124 7.968 RESID 18 (L): HA 3.746 3.746 4.226 -0.480 RESID 18 (L): C 177.657 177.657 176.480 1.177 RESID 18 (L): CA 59.042 59.042 56.218 2.825 RESID 18 (L): CB 43.774 43.774 41.660 2.114 RESID 18 (L): H 9.189 9.189 8.416 0.772 RESID 19 (K): N 113.358 113.358 113.376 -0.018 RESID 19 (K): HA 3.915 3.915 4.442 -0.527 RESID 19 (K): C 179.580 179.580 176.042 3.538 RESID 19 (K): CA 59.475 59.475 56.129 3.346 RESID 19 (K): CB 32.676 32.676 33.496 -0.820 RESID 19 (K): H 8.967 8.967 7.954 1.013 RESID 20 (R): N 113.649 113.649 119.029 -5.380 RESID 20 (R): HA 4.352 4.352 4.568 -0.216 RESID 20 (R): C 179.148 179.148 177.993 1.155 RESID 20 (R): CA 57.803 57.803 56.736 1.067 RESID 20 (R): CB 31.130 31.130 32.190 -1.060 RESID 20 (R): H 7.118 7.118 8.161 -1.043 RESID 21 (I): N 117.305 117.305 117.378 -0.073 RESID 21 (I): HA 4.318 4.318 4.035 0.283 RESID 21 (I): C 175.336 175.336 176.472 -1.136 RESID 21 (I): CA 59.592 59.592 62.088 -2.496 RESID 21 (I): CB 39.017 39.017 36.675 2.342 RESID 21 (I): H 7.752 7.752 7.998 -0.246 RESID 22 (A): N 123.637 123.637 120.768 2.869 RESID 22 (A): HA 4.087 4.087 4.138 -0.051 RESID 22 (A): C 177.701 177.701 177.448 0.253 RESID 22 (A): CA 53.390 53.390 52.447 0.943 RESID 22 (A): CB 20.048 20.048 19.023 1.025 RESID 22 (A): H 7.759 7.759 7.936 -0.177 RESID 23 (A): N 120.182 120.182 121.755 -1.573 RESID 23 (A): HA 4.285 4.285 4.126 0.159 RESID 23 (A): C 178.285 178.285 178.092 0.193 RESID 23 (A): CA 52.906 52.906 53.762 -0.856 RESID 23 (A): CB 20.190 20.190 19.661 0.529 RESID 23 (A): H 6.732 6.732 7.667 -0.935 RESID 24 (E): N 119.837 119.837 115.226 4.611 RESID 24 (E): HA 4.165 4.165 4.232 -0.067 RESID 24 (E): C 179.026 179.026 177.724 1.302 RESID 24 (E): CA 59.482 59.482 56.941 2.541 RESID 24 (E): CB 29.977 29.977 29.254 0.723 RESID 24 (E): H 8.830 8.830 8.342 0.488 RESID 25 (G): N 107.505 107.505 108.781 -1.276 RESID 25 (G): C 176.338 176.338 175.904 0.434 RESID 25 (G): CA 46.077 46.077 46.352 -0.276 RESID 25 (G): H 8.425 8.425 8.645 -0.220 RESID 26 (Y): N 119.505 119.505 122.824 -3.319 RESID 26 (Y): HA 4.256 4.256 4.047 0.209 RESID 26 (Y): C 176.005 176.005 177.093 -1.088 RESID 26 (Y): CA 60.714 60.714 61.766 -1.052 RESID 26 (Y): CB 37.497 37.497 38.220 -0.723 RESID 26 (Y): H 7.262 7.262 8.163 -0.901 RESID 27 (A): N 122.574 122.574 119.533 3.041 RESID 27 (A): HA 3.464 3.464 3.987 -0.523 RESID 27 (A): C 178.550 178.550 179.514 -0.964 RESID 27 (A): CA 54.172 54.172 54.993 -0.821 RESID 27 (A): CB 18.075 18.075 18.084 -0.009 RESID 27 (A): H 6.867 6.867 8.323 -1.456 RESID 28 (E): N 114.244 114.244 119.063 -4.819 RESID 28 (E): HA 4.339 4.339 3.873 0.466 RESID 28 (E): CA 55.252 55.252 59.538 -4.286 RESID 28 (E): CB 30.445 30.445 29.638 0.807 RESID 28 (E): H 7.285 7.285 7.836 -0.551 RESID 29 (D): N 120.177 120.177 118.474 1.703 RESID 29 (D): HA 4.457 4.457 4.341 0.116 RESID 29 (D): C 177.771 177.771 179.103 -1.332 RESID 29 (D): CA 54.448 54.448 57.513 -3.065 RESID 29 (D): CB 41.689 41.689 41.023 0.666 RESID 29 (D): H 7.083 7.083 8.161 -1.078 RESID 30 (E): N 129.724 129.724 119.205 10.519 RESID 30 (E): HA 3.962 3.962 4.236 -0.274 RESID 30 (E): C 178.184 178.184 178.895 -0.711 RESID 30 (E): CA 59.356 59.356 58.921 0.435 RESID 30 (E): CB 30.281 30.281 30.364 -0.083 RESID 30 (E): H 9.081 9.081 7.709 1.372 RESID 31 (L): N 120.990 120.990 121.322 -0.332 RESID 31 (L): HA 4.159 4.159 4.161 -0.002 RESID 31 (L): C 180.910 180.910 179.335 1.575 RESID 31 (L): CA 59.080 59.080 58.017 1.063 RESID 31 (L): CB 41.682 41.682 42.291 -0.609 RESID 31 (L): H 8.323 8.323 7.913 0.410 RESID 32 (L): N 116.856 116.856 119.036 -2.180 RESID 32 (L): HA 3.952 3.952 4.371 -0.419 RESID 32 (L): C 179.086 179.086 179.232 -0.146 RESID 32 (L): CA 58.018 58.018 57.407 0.611 RESID 32 (L): CB 40.951 40.951 41.057 -0.106 RESID 32 (L): H 7.225 7.225 8.567 -1.342 RESID 33 (L): N 117.769 117.769 122.233 -4.464 RESID 33 (L): HA 3.922 3.922 3.894 0.028 RESID 33 (L): C 181.207 181.207 178.435 2.772 RESID 33 (L): CA 58.810 58.810 58.659 0.151 RESID 33 (L): CB 42.112 42.112 41.181 0.931 RESID 33 (L): H 6.943 6.943 8.084 -1.141 RESID 34 (N): N 118.848 118.848 116.473 2.375 RESID 34 (N): HA 4.536 4.536 4.363 0.173 RESID 34 (N): C 178.881 178.881 177.957 0.924 RESID 34 (N): CA 56.303 56.303 56.175 0.128 RESID 34 (N): CB 38.580 38.580 38.748 -0.168 RESID 34 (N): H 8.320 8.320 7.907 0.413 RESID 35 (Q): N 118.808 118.808 118.376 0.432 RESID 35 (Q): HA 4.347 4.347 4.209 0.138 RESID 35 (Q): C 177.483 177.483 178.294 -0.811 RESID 35 (Q): CA 57.275 57.275 58.522 -1.247 RESID 35 (Q): CB 29.878 29.878 28.673 1.205 RESID 35 (Q): H 8.053 8.053 8.235 -0.182 RESID 36 (M): N 116.334 116.334 120.778 -4.444 RESID 36 (M): HA 4.718 4.718 4.451 0.267 RESID 36 (M): C 177.424 177.424 178.040 -0.616 RESID 36 (M): CA 54.879 54.879 56.971 -2.092 RESID 36 (M): CB 31.263 31.263 32.283 -1.020 RESID 36 (M): H 7.596 7.596 7.732 -0.136 RESID 37 (G): N 106.238 106.238 106.851 -0.613 RESID 37 (G): C 175.666 175.666 174.890 0.776 RESID 37 (G): CA 47.573 47.573 46.162 1.411 RESID 37 (G): H 7.827 7.827 8.297 -0.470 RESID 38 (K): N 120.688 120.688 121.250 -0.562 RESID 38 (K): HA 4.413 4.413 4.078 0.335 RESID 38 (K): C 176.395 176.395 178.966 -2.571 RESID 38 (K): CA 56.332 56.332 58.749 -2.417 RESID 38 (K): CB 32.091 32.091 32.760 -0.669 RESID 38 (K): H 8.543 8.543 7.553 0.990 RESID 39 (V): N 123.143 123.143 114.288 8.855 RESID 39 (V): HA 4.077 4.077 3.819 0.258 RESID 39 (V): CA 62.829 62.829 65.144 -2.315 RESID 39 (V): CB 33.710 33.710 31.976 1.734 RESID 39 (V): H 7.711 7.711 8.215 -0.504 RESID 40 (N): N 125.464 125.464 115.771 9.693 RESID 40 (N): HA 4.783 4.783 4.798 -0.015 RESID 40 (N): C 174.870 174.870 173.811 1.059 RESID 40 (N): CA 53.494 53.494 53.388 0.106 RESID 40 (N): CB 40.393 40.393 40.604 -0.211 RESID 40 (N): H 8.692 8.692 7.624 1.068 RESID 41 (D): N 116.195 116.195 117.042 -0.847 RESID 41 (D): HA 5.133 5.133 4.462 0.671 RESID 41 (D): C 177.048 177.048 175.214 1.834 RESID 41 (D): CA 56.422 56.422 55.444 0.978 RESID 41 (D): CB 43.353 43.353 39.789 3.564 RESID 41 (D): H 8.403 8.403 8.797 -0.394 RESID 42 (T): N 111.139 111.139 107.548 3.591 RESID 42 (T): HA 4.646 4.646 4.377 0.269 RESID 42 (T): CA 57.844 57.844 62.802 -4.958 RESID 42 (T): CB 70.269 70.269 67.852 2.417 RESID 42 (T): H 7.532 7.532 7.663 -0.131 RESID 43 (P): HA 4.534 4.534 4.572 -0.038 RESID 43 (P): C 175.550 175.550 176.497 -0.947 RESID 43 (P): CA 63.124 63.124 62.042 1.082 RESID 43 (P): CB 34.450 34.450 30.642 3.808 RESID 44 (E): N 121.809 121.809 122.964 -1.155 RESID 44 (E): HA 4.138 4.138 4.315 -0.177 RESID 44 (E): C 176.266 176.266 176.020 0.246 RESID 44 (E): CA 58.583 58.583 55.684 2.898 RESID 44 (E): CB 30.878 30.878 30.355 0.523 RESID 44 (E): H 8.515 8.515 8.128 0.387 RESID 45 (E): N 122.167 122.167 120.429 1.738 RESID 45 (E): HA 4.352 4.352 4.448 -0.096 RESID 45 (E): C 175.468 175.468 177.308 -1.840 RESID 45 (E): CA 54.805 54.805 54.663 0.142 RESID 45 (E): CB 32.425 32.425 30.735 1.690 RESID 45 (E): H 8.406 8.406 8.558 -0.152 RESID 46 (E): N 123.100 123.100 120.282 2.818 RESID 46 (E): HA 3.748 3.748 4.290 -0.542 RESID 46 (E): C 177.108 177.108 175.755 1.353 RESID 46 (E): CA 57.786 57.786 56.585 1.201 RESID 46 (E): CB 28.617 28.617 27.377 1.240 RESID 46 (E): H 8.729 8.729 8.797 -0.068 RESID 47 (G): N 102.684 102.684 107.999 -5.315 RESID 47 (G): C 174.278 174.278 173.051 1.227 RESID 47 (G): CA 45.972 45.972 45.503 0.469 RESID 47 (G): H 8.513 8.513 8.243 0.270 RESID 48 (M): N 120.460 120.460 120.824 -0.364 RESID 48 (M): HA 5.004 5.004 4.924 0.080 RESID 48 (M): CA 53.307 53.307 52.808 0.499 RESID 48 (M): CB 35.537 35.537 34.400 1.137 RESID 48 (M): H 8.056 8.056 7.911 0.145 RESID 50 (L): HA 4.151 4.151 4.144 0.007 RESID 50 (L): C 179.381 179.381 178.761 0.620 RESID 50 (L): CA 59.884 59.884 58.165 1.719 RESID 50 (L): CB 40.795 40.795 40.986 -0.191 RESID 51 (R): N 113.058 113.058 118.680 -5.622 RESID 51 (R): HA 3.826 3.826 3.883 -0.057 RESID 51 (R): C 178.376 178.376 178.119 0.257 RESID 51 (R): CA 61.473 61.473 58.938 2.535 RESID 51 (R): CB 31.095 31.095 28.655 2.440 RESID 51 (R): H 8.076 8.076 8.464 -0.388 RESID 52 (A): N 118.144 118.144 123.651 -5.507 RESID 52 (A): HA 4.090 4.090 4.020 0.070 RESID 52 (A): C 180.673 180.673 179.730 0.943 RESID 52 (A): CA 54.971 54.971 54.912 0.059 RESID 52 (A): CB 18.918 18.918 18.496 0.422 RESID 52 (A): H 7.095 7.095 7.647 -0.552 RESID 53 (W): N 121.809 121.809 116.995 4.814 RESID 53 (W): HA 4.309 4.309 4.511 -0.202 RESID 53 (W): CA 62.932 62.932 58.510 4.422 RESID 53 (W): CB 28.512 28.512 28.761 -0.249 RESID 53 (W): H 8.608 8.608 7.771 0.837 RESID 54 (V): N 120.508 120.508 122.374 -1.866 RESID 54 (V): HA 2.844 2.844 2.888 -0.044 RESID 54 (V): C 177.917 177.917 178.126 -0.209 RESID 54 (V): CA 67.434 67.434 66.099 1.335 RESID 54 (V): CB 31.517 31.517 31.006 0.511 RESID 54 (V): H 8.352 8.352 6.985 1.367 RESID 55 (I): N 118.131 118.131 119.787 -1.656 RESID 55 (I): HA 3.327 3.327 3.183 0.144 RESID 55 (I): CA 66.790 66.790 65.305 1.485 RESID 55 (I): CB 39.269 39.269 37.281 1.988 RESID 55 (I): H 7.574 7.574 7.958 -0.384 RESID 56 (K): N 120.517 120.517 121.278 -0.761 RESID 56 (K): HA 4.052 4.052 3.749 0.303 RESID 56 (K): C 179.574 179.574 178.193 1.381 RESID 56 (K): CA 60.575 60.575 59.217 1.359 RESID 56 (K): CB 33.131 33.131 31.647 1.484 RESID 56 (K): H 8.354 8.354 8.134 0.220 RESID 57 (C): N 116.239 116.239 116.727 -0.488 RESID 57 (C): HA 3.914 3.914 4.092 -0.178 RESID 57 (C): C 178.985 178.985 176.610 2.375 RESID 57 (C): CA 63.432 63.432 63.244 0.188 RESID 57 (C): CB 27.589 27.589 27.041 0.548 RESID 57 (C): H 8.501 8.501 8.044 0.457 RESID 58 (A): N 123.819 123.819 124.174 -0.355 RESID 58 (A): HA 4.035 4.035 4.469 -0.434 RESID 58 (A): C 177.753 177.753 178.817 -1.064 RESID 58 (A): CA 56.077 56.077 55.577 0.500 RESID 58 (A): CB 18.229 18.229 18.084 0.145 RESID 58 (A): H 8.605 8.605 8.615 -0.010 RESID 59 (H): N 115.595 115.595 115.424 0.171 RESID 59 (H): HA 3.515 3.515 4.202 -0.687 RESID 59 (H): C 177.271 177.271 177.275 -0.004 RESID 59 (H): CA 60.700 60.700 58.336 2.364 RESID 59 (H): CB 27.791 27.791 29.654 -1.863 RESID 59 (H): H 8.132 8.132 8.441 -0.309 RESID 60 (E): N 117.847 117.847 120.461 -2.614 RESID 60 (E): HA 3.774 3.774 3.965 -0.191 RESID 60 (E): C 179.157 179.157 178.194 0.963 RESID 60 (E): CA 59.774 59.774 58.773 1.001 RESID 60 (E): CB 29.897 29.897 28.972 0.925 RESID 60 (E): H 8.623 8.623 7.853 0.770 RESID 61 (A): N 122.193 122.193 120.470 1.723 RESID 61 (A): HA 4.063 4.063 4.117 -0.054 RESID 61 (A): CA 55.334 55.334 54.385 0.949 RESID 61 (A): CB 18.359 18.359 18.815 -0.456 RESID 61 (A): H 7.891 7.891 7.905 -0.014 RESID 62 (L): N 120.135 120.135 118.892 1.243 RESID 62 (L): HA 3.961 3.961 3.966 -0.005 RESID 62 (L): C 178.813 178.813 178.392 0.421 RESID 62 (L): CA 56.519 56.519 55.226 1.293 RESID 62 (L): CB 42.684 42.684 41.463 1.221 RESID 62 (L): H 7.080 7.080 7.451 -0.371 RESID 63 (E): N 118.288 118.288 119.284 -0.996 RESID 63 (E): HA 3.706 3.706 4.005 -0.299 RESID 63 (E): C 179.261 179.261 177.638 1.623 RESID 63 (E): CA 59.196 59.196 58.482 0.714 RESID 63 (E): CB 30.065 30.065 29.142 0.923 RESID 63 (E): H 7.594 7.594 7.820 -0.226 RESID 64 (K): N 116.167 116.167 119.509 -3.342 RESID 64 (K): HA 4.077 4.077 4.129 -0.052 RESID 64 (K): C 177.763 177.763 176.851 0.912 RESID 64 (K): H 7.342 7.342 7.687 -0.345 RESID 65 (N): N 113.899 113.899 115.857 -1.958 RESID 65 (N): HA 4.955 4.955 4.987 -0.032 RESID 65 (N): CA 50.853 50.853 50.646 0.207 RESID 65 (N): CB 39.463 39.463 40.103 -0.640 RESID 65 (N): H 7.480 7.480 7.728 -0.248 RESID 66 (P): HA 4.595 4.595 4.691 -0.096 RESID 66 (P): C 177.769 177.769 175.237 2.532 RESID 66 (P): CA 64.477 64.477 62.209 2.268 RESID 66 (P): CB 32.840 32.840 30.875 1.965 RESID 67 (K): N 115.189 115.189 120.902 -5.713 RESID 67 (K): HA 4.264 4.264 4.474 -0.210 RESID 67 (K): C 178.271 178.271 174.519 3.752 RESID 67 (K): CA 55.906 55.906 55.306 0.599 RESID 67 (K): CB 33.131 33.131 35.861 -2.731 RESID 67 (K): H 7.611 7.611 7.835 -0.224 RESID 68 (I): N 118.905 118.905 123.157 -4.252 RESID 68 (I): HA 4.170 4.170 5.414 -1.244 RESID 68 (I): C 177.006 177.006 175.360 1.646 RESID 68 (I): CA 63.373 63.373 59.405 3.968 RESID 68 (I): CB 39.916 39.916 38.817 1.099 RESID 68 (I): H 7.662 7.662 8.606 -0.944 RESID 69 (R): N 119.690 119.690 128.188 -8.498 RESID 69 (R): HA 4.956 4.956 4.685 0.271 RESID 69 (R): C 175.294 175.294 173.890 1.404 RESID 69 (R): CA 54.493 54.493 54.784 -0.291 RESID 69 (R): CB 31.487 31.487 35.340 -3.853 RESID 69 (R): H 9.018 9.018 8.945 0.073 RESID 70 (E): N 116.461 116.461 121.749 -5.288 RESID 70 (E): HA 4.961 4.961 4.915 0.046 RESID 70 (E): C 174.398 174.398 175.086 -0.688 RESID 70 (E): CA 54.537 54.537 54.610 -0.073 RESID 70 (E): CB 32.850 32.850 32.274 0.576 RESID 70 (E): H 7.565 7.565 8.462 -0.897 RESID 71 (V): N 116.838 116.838 119.120 -2.282 RESID 71 (V): HA 4.461 4.461 4.472 -0.011 RESID 71 (V): CA 61.024 61.024 60.414 0.610 RESID 71 (V): CB 35.777 35.777 36.716 -0.939 RESID 71 (V): H 8.946 8.946 8.588 0.358 RESID 72 (Y): N 125.566 125.566 121.615 3.951 RESID 72 (Y): HA 5.433 5.433 5.000 0.433 RESID 72 (Y): C 176.183 176.183 173.571 2.612 RESID 72 (Y): CA 57.950 57.950 54.982 2.968 RESID 72 (Y): CB 40.213 40.213 39.220 0.993 RESID 72 (Y): H 8.689 8.689 8.289 0.400 RESID 73 (L): N 122.757 122.757 124.800 -2.043 RESID 73 (L): HA 5.020 5.020 4.654 0.366 RESID 73 (L): C 176.134 176.134 175.788 0.346 RESID 73 (L): CA 53.708 53.708 53.737 -0.029 RESID 73 (L): CB 46.349 46.349 45.800 0.549 RESID 73 (L): H 9.202 9.202 8.908 0.294 RESID 74 (K): N 124.941 124.941 125.243 -0.302 RESID 74 (K): HA 5.336 5.336 4.971 0.365 RESID 74 (K): CA 53.473 53.473 52.111 1.362 RESID 74 (K): CB 34.986 34.986 33.864 1.122 RESID 74 (K): H 9.205 9.205 8.540 0.665 RESID 75 (P): HA 3.959 3.959 2.049 1.910 RESID 75 (P): C 176.549 176.549 177.056 -0.507 RESID 75 (P): CA 63.450 63.450 62.171 1.279 RESID 75 (P): CB 32.618 32.618 31.840 0.778 RESID 76 (R): N 122.429 122.429 123.721 -1.292 RESID 76 (R): HA 4.408 4.408 4.029 0.379 RESID 76 (R): C 178.244 178.244 175.112 3.132 RESID 76 (R): CA 56.823 56.823 55.937 0.886 RESID 76 (R): CB 32.455 32.455 28.491 3.964 RESID 76 (R): H 10.063 10.063 7.688 2.375 RESID 77 (A): N 127.287 127.287 121.238 6.049 RESID 77 (A): HA 4.141 4.141 4.696 -0.555 RESID 77 (A): C 179.691 179.691 176.769 2.922 RESID 77 (A): CA 54.868 54.868 50.240 4.628 RESID 77 (A): CB 19.502 19.502 21.225 -1.723 RESID 77 (A): H 9.710 9.710 7.805 1.905 RESID 78 (V): N 118.326 118.326 118.057 0.269 RESID 78 (V): HA 4.021 4.021 4.133 -0.112 RESID 78 (V): CA 63.481 63.481 64.257 -0.776 RESID 78 (V): CB 32.599 32.599 32.612 -0.013 RESID 78 (V): H 7.954 7.954 7.888 0.066 RESID 79 (K): N 125.429 125.429 119.999 5.430 RESID 79 (K): CA 59.788 59.788 55.370 4.418 RESID 79 (K): H 8.695 8.695 8.148 0.547 RESID 80 (N): HA 4.790 4.790 4.982 -0.192 RESID 80 (N): C 175.317 175.317 175.688 -0.371 RESID 80 (N): CA 53.704 53.704 53.588 0.116 RESID 80 (N): CB 38.854 38.854 39.759 -0.905 RESID 81 (S): N 113.408 113.408 120.761 -7.353 RESID 81 (S): HA 4.408 4.408 4.729 -0.321 RESID 81 (S): CA 59.296 59.296 58.629 0.667 RESID 81 (S): CB 64.171 64.171 64.802 -0.631 RESID 81 (S): H 7.715 7.715 8.021 -0.306 RESID 82 (S): N 117.894 117.894 118.271 -0.377 RESID 82 (S): HA 4.541 4.541 4.793 -0.252 RESID 82 (S): C 174.196 174.196 172.630 1.566 RESID 82 (S): CA 58.767 58.767 57.715 1.052 RESID 82 (S): CB 64.382 64.382 63.717 0.665 RESID 82 (S): H 8.472 8.472 8.373 0.099 RESID 83 (V): N 122.430 122.430 123.050 -0.620 RESID 83 (V): HA 4.401 4.401 4.354 0.047 RESID 83 (V): C 174.614 174.614 173.711 0.903 RESID 83 (V): CA 62.532 62.532 60.815 1.717 RESID 83 (V): CB 34.388 34.388 33.994 0.394 RESID 83 (V): H 7.686 7.686 7.811 -0.125 RESID 84 (Q): N 123.141 123.141 126.866 -3.725 RESID 84 (Q): HA 4.787 4.787 5.129 -0.342 RESID 84 (Q): C 174.077 174.077 175.056 -0.979 RESID 84 (Q): CA 55.073 55.073 54.870 0.203 RESID 84 (Q): CB 32.723 32.723 32.825 -0.102 RESID 84 (Q): H 8.287 8.287 9.053 -0.766 RESID 85 (F): N 121.281 121.281 120.847 0.434 RESID 85 (F): HA 5.288 5.288 5.030 0.258 RESID 85 (F): C 175.063 175.063 175.028 0.035 RESID 85 (F): CA 57.435 57.435 57.178 0.257 RESID 85 (F): CB 41.208 41.208 42.863 -1.655 RESID 85 (F): H 9.241 9.241 9.715 -0.474 RESID 86 (H): N 125.300 125.300 119.457 5.843 RESID 86 (H): HA 4.747 4.747 5.143 -0.396 RESID 86 (H): C 172.315 172.315 173.704 -1.389 RESID 86 (H): CA 52.353 52.353 55.418 -3.065 RESID 86 (H): CB 30.085 30.085 33.289 -3.204 RESID 86 (H): H 9.340 9.340 8.942 0.398 RESID 87 (V): N 127.396 127.396 124.910 2.486 RESID 87 (V): HA 4.223 4.223 5.118 -0.895 RESID 87 (V): C 173.887 173.887 173.413 0.474 RESID 87 (V): CA 61.138 61.138 59.366 1.772 RESID 87 (V): CB 31.976 31.976 35.427 -3.451 RESID 87 (V): H 8.722 8.722 9.357 -0.635 RESID 88 (I): N 127.814 127.814 131.472 -3.658 RESID 88 (I): HA 3.785 3.785 4.238 -0.453 RESID 88 (I): C 174.542 174.542 175.330 -0.788 RESID 88 (I): CA 60.420 60.420 59.505 0.915 RESID 88 (I): CB 41.068 41.068 37.570 3.498 RESID 88 (I): H 8.605 8.605 8.815 -0.210 RESID 89 (F): N 125.156 125.156 129.025 -3.869 RESID 89 (F): HA 5.681 5.681 5.089 0.592 RESID 89 (F): C 175.138 175.138 175.711 -0.573 RESID 89 (F): CA 53.319 53.319 55.508 -2.189 RESID 89 (F): CB 39.410 39.410 37.617 1.793 RESID 89 (F): H 7.872 7.872 8.625 -0.753 RESID 90 (D): N 125.113 125.113 126.597 -1.484 RESID 90 (D): HA 4.811 4.811 4.878 -0.067 RESID 90 (D): C 176.988 176.988 175.438 1.550 RESID 90 (D): CA 54.501 54.501 54.148 0.353 RESID 90 (D): CB 42.286 42.286 41.283 1.003 RESID 90 (D): H 8.740 8.740 8.823 -0.083 RESID 91 (E): N 124.589 124.589 127.327 -2.738 RESID 91 (E): HA 4.374 4.374 4.624 -0.250 RESID 91 (E): C 175.801 175.801 175.019 0.782 RESID 91 (E): CA 57.471 57.471 53.987 3.484 RESID 91 (E): CB 31.192 31.192 29.900 1.292 RESID 91 (E): H 9.028 9.028 8.041 0.987 N HA C CA CB H RESID 9 (A): 1.848 0.312 -0.205 -1.508 0.602 0.207 RESID 10 (V): 1.764 0.039 1.429 0.058 1.081 0.393 RESID 11 (D): -2.838 -0.227 1.533 1.555 -0.330 -0.240 RESID 12 (V): -0.698 -0.079 0.842 2.517 -1.777 -0.053 RESID 13 (E): 6.666 0.400 0.894 0.808 0.063 0.455 RESID 14 (I): 3.890 0.100 0.263 -0.950 0.738 -0.533 RESID 15 (H): -0.615 0.449 1.169 0.916 -1.028 0.054 RESID 16 (F): -8.396 0.615 ----- -2.416 1.768 -0.310 RESID 17 (P): ----- -0.180 2.117 1.096 -0.915 ----- RESID 18 (L): 7.968 -0.480 1.177 2.825 2.114 0.772 RESID 19 (K): -0.018 -0.527 3.538 3.346 -0.820 1.013 RESID 20 (R): -5.380 -0.216 1.155 1.067 -1.060 -1.043 RESID 21 (I): -0.073 0.283 -1.136 -2.496 2.342 -0.246 RESID 22 (A): 2.869 -0.051 0.253 0.943 1.025 -0.177 RESID 23 (A): -1.573 0.159 0.193 -0.856 0.529 -0.935 RESID 24 (E): 4.611 -0.067 1.302 2.541 0.723 0.488 RESID 25 (G): -1.276 ----- 0.434 -0.276 ----- -0.220 RESID 26 (Y): -3.319 0.209 -1.088 -1.052 -0.723 -0.901 RESID 27 (A): 3.041 -0.523 -0.964 -0.821 -0.009 -1.456 RESID 28 (E): -4.819 0.466 ----- -4.286 0.807 -0.551 RESID 29 (D): 1.703 0.116 -1.332 -3.065 0.666 -1.078 RESID 30 (E): 10.519 -0.274 -0.711 0.435 -0.083 1.372 RESID 31 (L): -0.332 -0.002 1.575 1.063 -0.609 0.410 RESID 32 (L): -2.180 -0.419 -0.146 0.611 -0.106 -1.342 RESID 33 (L): -4.464 0.028 2.772 0.151 0.931 -1.141 RESID 34 (N): 2.375 0.173 0.924 0.128 -0.168 0.413 RESID 35 (Q): 0.432 0.138 -0.811 -1.247 1.205 -0.182 RESID 36 (M): -4.444 0.267 -0.616 -2.092 -1.020 -0.136 RESID 37 (G): -0.613 ----- 0.776 1.411 ----- -0.470 RESID 38 (K): -0.562 0.335 -2.571 -2.417 -0.669 0.990 RESID 39 (V): 8.855 0.258 ----- -2.315 1.734 -0.504 RESID 40 (N): 9.693 -0.015 1.059 0.106 -0.211 1.068 RESID 41 (D): -0.847 0.671 1.834 0.978 3.564 -0.394 RESID 42 (T): 3.591 0.269 ----- -4.958 2.417 -0.131 RESID 43 (P): ----- -0.038 -0.947 1.082 3.808 ----- RESID 44 (E): -1.155 -0.177 0.246 2.898 0.523 0.387 RESID 45 (E): 1.738 -0.096 -1.840 0.142 1.690 -0.152 RESID 46 (E): 2.818 -0.542 1.353 1.201 1.240 -0.068 RESID 47 (G): -5.315 ----- 1.227 0.469 ----- 0.270 RESID 48 (M): -0.364 0.080 ----- 0.499 1.137 0.145 RESID 50 (L): ----- 0.007 0.620 1.719 -0.191 ----- RESID 51 (R): -5.622 -0.057 0.257 2.535 2.440 -0.388 RESID 52 (A): -5.507 0.070 0.943 0.059 0.422 -0.552 RESID 53 (W): 4.814 -0.202 ----- 4.422 -0.249 0.837 RESID 54 (V): -1.866 -0.044 -0.209 1.335 0.511 1.367 RESID 55 (I): -1.656 0.144 ----- 1.485 1.988 -0.384 RESID 56 (K): -0.761 0.303 1.381 1.359 1.484 0.220 RESID 57 (C): -0.488 -0.178 2.375 0.188 0.548 0.457 RESID 58 (A): -0.355 -0.434 -1.064 0.500 0.145 -0.010 RESID 59 (H): 0.171 -0.687 -0.004 2.364 -1.863 -0.309 RESID 60 (E): -2.614 -0.191 0.963 1.001 0.925 0.770 RESID 61 (A): 1.723 -0.054 ----- 0.949 -0.456 -0.014 RESID 62 (L): 1.243 -0.005 0.421 1.293 1.221 -0.371 RESID 63 (E): -0.996 -0.299 1.623 0.714 0.923 -0.226 RESID 64 (K): -3.342 -0.052 0.912 ----- ----- -0.345 RESID 65 (N): -1.958 -0.032 ----- 0.207 -0.640 -0.248 RESID 66 (P): ----- -0.096 2.532 2.268 1.965 ----- RESID 67 (K): -5.713 -0.210 3.752 0.599 -2.731 -0.224 RESID 68 (I): -4.252 -1.244 1.646 3.968 1.099 -0.944 RESID 69 (R): -8.498 0.271 1.404 -0.291 -3.853 0.073 RESID 70 (E): -5.288 0.046 -0.688 -0.073 0.576 -0.897 RESID 71 (V): -2.282 -0.011 ----- 0.610 -0.939 0.358 RESID 72 (Y): 3.951 0.433 2.612 2.968 0.993 0.400 RESID 73 (L): -2.043 0.366 0.346 -0.029 0.549 0.294 RESID 74 (K): -0.302 0.365 ----- 1.362 1.122 0.665 RESID 75 (P): ----- 1.910 -0.507 1.279 0.778 ----- RESID 76 (R): -1.292 0.379 3.132 0.886 3.964 2.375 RESID 77 (A): 6.049 -0.555 2.922 4.628 -1.723 1.905 RESID 78 (V): 0.269 -0.112 ----- -0.776 -0.013 0.066 RESID 79 (K): 5.430 ----- ----- 4.418 ----- 0.547 RESID 80 (N): ----- -0.192 -0.371 0.116 -0.905 ----- RESID 81 (S): -7.353 -0.321 ----- 0.667 -0.631 -0.306 RESID 82 (S): -0.377 -0.252 1.566 1.052 0.665 0.099 RESID 83 (V): -0.620 0.047 0.903 1.717 0.394 -0.125 RESID 84 (Q): -3.725 -0.342 -0.979 0.203 -0.102 -0.766 RESID 85 (F): 0.434 0.258 0.035 0.257 -1.655 -0.474 RESID 86 (H): 5.843 -0.396 -1.389 -3.065 -3.204 0.398 RESID 87 (V): 2.486 -0.895 0.474 1.772 -3.451 -0.635 RESID 88 (I): -3.658 -0.453 -0.788 0.915 3.498 -0.210 RESID 89 (F): -3.869 0.592 -0.573 -2.189 1.793 -0.753 RESID 90 (D): -1.484 -0.067 1.550 0.353 1.003 -0.083 RESID 91 (E): -2.738 -0.250 0.782 3.484 1.292 0.987 DATA CS_STAT_INFO N RMS: 4.001 ppm Count: 76 Average Difference: 0.278 +/- 4.018 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 84 Average Difference: 0.019 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 1.443 ppm Count: 69 Average Difference: -0.628 +/- 1.308 ppm DATA CS_STAT_INFO CA RMS: 1.910 ppm Count: 82 Average Difference: -0.559 +/- 1.837 ppm DATA CS_STAT_INFO CB RMS: 1.581 ppm Count: 78 Average Difference: -0.405 +/- 1.538 ppm DATA CS_STAT_INFO HN RMS: 0.701 ppm Count: 76 Average Difference: 0.004 +/- 0.706 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.352 4.352 4.627 -0.275 RESID 8 (P): C 176.467 176.467 175.855 0.612 RESID 8 (P): CA 63.363 63.363 62.681 0.682 RESID 8 (P): CB 32.389 32.389 32.322 0.067 RESID 9 (A): N 124.419 124.419 121.918 2.501 RESID 9 (A): HA 4.407 4.407 4.309 0.098 RESID 9 (A): C 177.826 177.826 176.834 0.992 RESID 9 (A): CA 52.552 52.552 51.722 0.829 RESID 9 (A): CB 19.854 19.854 19.785 0.069 RESID 9 (A): H 8.301 8.301 8.081 0.220 RESID 10 (V): N 120.778 120.778 121.710 -0.932 RESID 10 (V): HA 4.159 4.159 4.155 0.004 RESID 10 (V): C 175.233 175.233 174.333 0.900 RESID 10 (V): CA 62.133 62.133 61.810 0.323 RESID 10 (V): CB 33.820 33.820 33.859 -0.040 RESID 10 (V): H 8.095 8.095 8.860 -0.765 RESID 11 (D): N 125.133 125.133 127.786 -2.653 RESID 11 (D): HA 5.032 5.032 5.086 -0.054 RESID 11 (D): C 176.892 176.892 175.265 1.627 RESID 11 (D): CA 54.593 54.593 53.139 1.454 RESID 11 (D): CB 42.662 42.662 42.882 -0.220 RESID 11 (D): H 8.285 8.285 8.523 -0.238 RESID 12 (V): N 124.553 124.553 124.597 -0.044 RESID 12 (V): HA 4.125 4.125 4.453 -0.328 RESID 12 (V): C 175.226 175.226 174.400 0.826 RESID 12 (V): CA 62.622 62.622 59.919 2.703 RESID 12 (V): CB 33.328 33.328 35.152 -1.824 RESID 12 (V): H 8.615 8.615 8.174 0.441 RESID 13 (E): N 130.776 130.776 123.693 7.083 RESID 13 (E): HA 5.091 5.091 5.343 -0.252 RESID 13 (E): C 175.853 175.853 175.347 0.506 RESID 13 (E): CA 56.269 56.269 55.285 0.984 RESID 13 (E): CB 31.636 31.636 31.526 0.110 RESID 13 (E): H 8.796 8.796 8.546 0.250 RESID 14 (I): N 128.969 128.969 124.926 4.043 RESID 14 (I): HA 4.373 4.373 4.548 -0.175 RESID 14 (I): C 174.048 174.048 173.839 0.209 RESID 14 (I): CA 58.779 58.779 59.474 -0.695 RESID 14 (I): CB 41.986 41.986 40.598 1.388 RESID 14 (I): H 8.602 8.602 9.200 -0.598 RESID 15 (H): N 124.354 124.354 125.828 -1.474 RESID 15 (H): HA 5.254 5.254 4.912 0.342 RESID 15 (H): C 174.830 174.830 173.630 1.200 RESID 15 (H): CA 54.387 54.387 53.384 1.003 RESID 15 (H): CB 30.504 30.504 31.576 -1.073 RESID 15 (H): H 8.926 8.926 9.454 -0.528 RESID 16 (F): N 117.887 117.887 126.007 -8.120 RESID 16 (F): HA 5.601 5.601 4.923 0.678 RESID 16 (F): CA 51.560 51.560 53.751 -2.191 RESID 16 (F): CB 42.990 42.990 41.255 1.735 RESID 16 (F): H 8.758 8.758 8.696 0.062 RESID 17 (P): HA 4.759 4.759 4.839 -0.080 RESID 17 (P): C 178.833 178.833 176.119 2.714 RESID 17 (P): CA 63.058 63.058 61.993 1.065 RESID 17 (P): CB 31.960 31.960 32.730 -0.770 RESID 18 (L): N 131.092 131.092 125.709 5.383 RESID 18 (L): HA 3.746 3.746 4.266 -0.520 RESID 18 (L): C 177.657 177.657 176.087 1.570 RESID 18 (L): CA 59.042 59.042 54.525 4.517 RESID 18 (L): CB 43.774 43.774 39.668 4.106 RESID 18 (L): H 9.189 9.189 8.256 0.933 RESID 19 (K): N 113.358 113.358 117.809 -4.451 RESID 19 (K): HA 3.915 3.915 4.394 -0.479 RESID 19 (K): C 179.580 179.580 176.401 3.179 RESID 19 (K): CA 59.475 59.475 56.240 3.235 RESID 19 (K): CB 32.676 32.676 33.209 -0.533 RESID 19 (K): H 8.967 8.967 8.588 0.379 RESID 20 (R): N 113.649 113.649 120.112 -6.463 RESID 20 (R): HA 4.352 4.352 4.485 -0.133 RESID 20 (R): C 179.148 179.148 178.202 0.946 RESID 20 (R): CA 57.803 57.803 56.865 0.938 RESID 20 (R): CB 31.130 31.130 31.443 -0.313 RESID 20 (R): H 7.118 7.118 7.870 -0.752 RESID 21 (I): N 117.305 117.305 115.710 1.595 RESID 21 (I): HA 4.318 4.318 3.920 0.398 RESID 21 (I): C 175.336 175.336 175.729 -0.393 RESID 21 (I): CA 59.592 59.592 61.474 -1.883 RESID 21 (I): CB 39.017 39.017 36.493 2.524 RESID 21 (I): H 7.752 7.752 7.587 0.165 RESID 22 (A): N 123.637 123.637 119.595 4.042 RESID 22 (A): HA 4.087 4.087 4.256 -0.169 RESID 22 (A): C 177.701 177.701 177.147 0.554 RESID 22 (A): CA 53.390 53.390 51.405 1.985 RESID 22 (A): CB 20.048 20.048 19.608 0.440 RESID 22 (A): H 7.759 7.759 7.840 -0.081 RESID 23 (A): N 120.182 120.182 121.518 -1.336 RESID 23 (A): HA 4.285 4.285 4.286 -0.001 RESID 23 (A): C 178.285 178.285 177.724 0.561 RESID 23 (A): CA 52.906 52.906 53.666 -0.760 RESID 23 (A): CB 20.190 20.190 19.789 0.401 RESID 23 (A): H 6.732 6.732 7.710 -0.978 RESID 24 (E): N 119.837 119.837 115.743 4.094 RESID 24 (E): HA 4.165 4.165 4.286 -0.121 RESID 24 (E): C 179.026 179.026 177.217 1.809 RESID 24 (E): CA 59.482 59.482 56.912 2.570 RESID 24 (E): CB 29.977 29.977 29.667 0.310 RESID 24 (E): H 8.830 8.830 8.296 0.534 RESID 25 (G): N 107.505 107.505 108.227 -0.722 RESID 25 (G): C 176.338 176.338 175.976 0.362 RESID 25 (G): CA 46.077 46.077 46.264 -0.187 RESID 25 (G): H 8.425 8.425 8.665 -0.240 RESID 26 (Y): N 119.505 119.505 122.511 -3.006 RESID 26 (Y): HA 4.256 4.256 3.999 0.257 RESID 26 (Y): C 176.005 176.005 177.241 -1.236 RESID 26 (Y): CA 60.714 60.714 62.085 -1.371 RESID 26 (Y): CB 37.497 37.497 37.918 -0.421 RESID 26 (Y): H 7.262 7.262 8.169 -0.907 RESID 27 (A): N 122.574 122.574 119.159 3.415 RESID 27 (A): HA 3.464 3.464 4.031 -0.567 RESID 27 (A): C 178.550 178.550 179.781 -1.231 RESID 27 (A): CA 54.172 54.172 54.648 -0.476 RESID 27 (A): CB 18.075 18.075 18.059 0.016 RESID 27 (A): H 6.867 6.867 8.181 -1.314 RESID 28 (E): N 114.244 114.244 118.766 -4.522 RESID 28 (E): HA 4.339 4.339 3.762 0.577 RESID 28 (E): CA 55.252 55.252 59.580 -4.328 RESID 28 (E): CB 30.445 30.445 29.247 1.198 RESID 28 (E): H 7.285 7.285 7.858 -0.573 RESID 29 (D): N 120.177 120.177 118.485 1.692 RESID 29 (D): HA 4.457 4.457 4.384 0.073 RESID 29 (D): C 177.771 177.771 178.979 -1.208 RESID 29 (D): CA 54.448 54.448 57.176 -2.728 RESID 29 (D): CB 41.689 41.689 41.128 0.561 RESID 29 (D): H 7.083 7.083 8.174 -1.091 RESID 30 (E): N 129.724 129.724 119.031 10.693 RESID 30 (E): HA 3.962 3.962 4.219 -0.257 RESID 30 (E): C 178.184 178.184 178.952 -0.768 RESID 30 (E): CA 59.356 59.356 58.940 0.416 RESID 30 (E): CB 30.281 30.281 30.228 0.053 RESID 30 (E): H 9.081 9.081 7.670 1.411 RESID 31 (L): N 120.990 120.990 121.657 -0.667 RESID 31 (L): HA 4.159 4.159 4.185 -0.026 RESID 31 (L): C 180.910 180.910 178.902 2.008 RESID 31 (L): CA 59.080 59.080 58.085 0.995 RESID 31 (L): CB 41.682 41.682 42.069 -0.388 RESID 31 (L): H 8.323 8.323 7.872 0.451 RESID 32 (L): N 116.856 116.856 119.297 -2.441 RESID 32 (L): HA 3.952 3.952 4.381 -0.429 RESID 32 (L): C 179.086 179.086 179.210 -0.124 RESID 32 (L): CA 58.018 58.018 57.363 0.655 RESID 32 (L): CB 40.951 40.951 40.899 0.052 RESID 32 (L): H 7.225 7.225 8.627 -1.402 RESID 33 (L): N 117.769 117.769 121.980 -4.211 RESID 33 (L): HA 3.922 3.922 3.920 0.002 RESID 33 (L): C 181.207 181.207 177.922 3.285 RESID 33 (L): CA 58.810 58.810 58.231 0.579 RESID 33 (L): CB 42.112 42.112 41.622 0.490 RESID 33 (L): H 6.943 6.943 7.927 -0.984 RESID 34 (N): N 118.848 118.848 115.871 2.977 RESID 34 (N): HA 4.536 4.536 4.361 0.175 RESID 34 (N): C 178.881 178.881 178.011 0.870 RESID 34 (N): CA 56.303 56.303 56.316 -0.013 RESID 34 (N): CB 38.580 38.580 38.637 -0.057 RESID 34 (N): H 8.320 8.320 8.021 0.299 RESID 35 (Q): N 118.808 118.808 119.147 -0.339 RESID 35 (Q): HA 4.347 4.347 4.096 0.251 RESID 35 (Q): C 177.483 177.483 178.197 -0.714 RESID 35 (Q): CA 57.275 57.275 58.961 -1.685 RESID 35 (Q): CB 29.878 29.878 29.003 0.875 RESID 35 (Q): H 8.053 8.053 8.663 -0.610 RESID 36 (M): N 116.334 116.334 118.102 -1.768 RESID 36 (M): HA 4.718 4.718 4.383 0.335 RESID 36 (M): C 177.424 177.424 178.804 -1.380 RESID 36 (M): CA 54.879 54.879 56.571 -1.692 RESID 36 (M): CB 31.263 31.263 31.444 -0.181 RESID 36 (M): H 7.596 7.596 8.021 -0.425 RESID 37 (G): N 106.238 106.238 106.134 0.104 RESID 37 (G): C 175.666 175.666 175.001 0.665 RESID 37 (G): CA 47.573 47.573 46.364 1.210 RESID 37 (G): H 7.827 7.827 7.925 -0.098 RESID 38 (K): N 120.688 120.688 120.844 -0.156 RESID 38 (K): HA 4.413 4.413 4.123 0.290 RESID 38 (K): C 176.395 176.395 179.065 -2.670 RESID 38 (K): CA 56.332 56.332 58.564 -2.232 RESID 38 (K): CB 32.091 32.091 32.910 -0.819 RESID 38 (K): H 8.543 8.543 7.565 0.978 RESID 39 (V): N 123.143 123.143 115.857 7.286 RESID 39 (V): HA 4.077 4.077 3.802 0.275 RESID 39 (V): CA 62.829 62.829 64.844 -2.015 RESID 39 (V): CB 33.710 33.710 32.179 1.531 RESID 39 (V): H 7.711 7.711 8.302 -0.591 RESID 40 (N): N 125.464 125.464 115.656 9.808 RESID 40 (N): HA 4.783 4.783 4.796 -0.013 RESID 40 (N): C 174.870 174.870 174.222 0.648 RESID 40 (N): CA 53.494 53.494 53.544 -0.050 RESID 40 (N): CB 40.393 40.393 39.426 0.967 RESID 40 (N): H 8.692 8.692 8.191 0.501 RESID 41 (D): N 116.195 116.195 119.532 -3.337 RESID 41 (D): HA 5.133 5.133 4.503 0.630 RESID 41 (D): C 177.048 177.048 175.629 1.419 RESID 41 (D): CA 56.422 56.422 55.453 0.969 RESID 41 (D): CB 43.353 43.353 40.307 3.046 RESID 41 (D): H 8.403 8.403 8.676 -0.273 RESID 42 (T): N 111.139 111.139 110.036 1.103 RESID 42 (T): HA 4.646 4.646 4.430 0.216 RESID 42 (T): CA 57.844 57.844 63.215 -5.371 RESID 42 (T): CB 70.269 70.269 68.428 1.841 RESID 42 (T): H 7.532 7.532 7.771 -0.239 RESID 43 (P): HA 4.534 4.534 4.659 -0.125 RESID 43 (P): C 175.550 175.550 176.379 -0.829 RESID 43 (P): CA 63.124 63.124 61.865 1.259 RESID 43 (P): CB 34.450 34.450 30.215 4.235 RESID 44 (E): N 121.809 121.809 122.027 -0.218 RESID 44 (E): HA 4.138 4.138 4.257 -0.119 RESID 44 (E): C 176.266 176.266 176.041 0.225 RESID 44 (E): CA 58.583 58.583 56.407 2.176 RESID 44 (E): CB 30.878 30.878 30.459 0.419 RESID 44 (E): H 8.515 8.515 8.121 0.394 RESID 45 (E): N 122.167 122.167 122.602 -0.435 RESID 45 (E): HA 4.352 4.352 4.405 -0.053 RESID 45 (E): C 175.468 175.468 177.105 -1.637 RESID 45 (E): CA 54.805 54.805 57.257 -2.452 RESID 45 (E): CB 32.425 32.425 30.016 2.409 RESID 45 (E): H 8.406 8.406 8.895 -0.489 RESID 46 (E): N 123.100 123.100 118.122 4.978 RESID 46 (E): HA 3.748 3.748 4.600 -0.852 RESID 46 (E): C 177.108 177.108 176.150 0.958 RESID 46 (E): CA 57.786 57.786 56.097 1.689 RESID 46 (E): CB 28.617 28.617 30.916 -2.299 RESID 46 (E): H 8.729 8.729 8.397 0.332 RESID 47 (G): N 102.684 102.684 108.517 -5.833 RESID 47 (G): C 174.278 174.278 173.409 0.869 RESID 47 (G): CA 45.972 45.972 45.007 0.965 RESID 47 (G): H 8.513 8.513 8.857 -0.344 RESID 48 (M): N 120.460 120.460 121.341 -0.881 RESID 48 (M): HA 5.004 5.004 4.991 0.013 RESID 48 (M): CA 53.307 53.307 52.483 0.824 RESID 48 (M): CB 35.537 35.537 34.510 1.028 RESID 48 (M): H 8.056 8.056 8.054 0.002 RESID 50 (L): HA 4.151 4.151 4.083 0.068 RESID 50 (L): C 179.381 179.381 178.799 0.582 RESID 50 (L): CA 59.884 59.884 58.172 1.712 RESID 50 (L): CB 40.795 40.795 40.726 0.069 RESID 51 (R): N 113.058 113.058 118.607 -5.549 RESID 51 (R): HA 3.826 3.826 3.777 0.049 RESID 51 (R): C 178.376 178.376 177.906 0.470 RESID 51 (R): CA 61.473 61.473 59.050 2.423 RESID 51 (R): CB 31.095 31.095 28.667 2.428 RESID 51 (R): H 8.076 8.076 8.462 -0.386 RESID 52 (A): N 118.144 118.144 123.386 -5.242 RESID 52 (A): HA 4.090 4.090 3.999 0.091 RESID 52 (A): C 180.673 180.673 179.593 1.080 RESID 52 (A): CA 54.971 54.971 54.926 0.045 RESID 52 (A): CB 18.918 18.918 18.461 0.457 RESID 52 (A): H 7.095 7.095 7.653 -0.558 RESID 53 (W): N 121.809 121.809 116.515 5.294 RESID 53 (W): HA 4.309 4.309 4.556 -0.247 RESID 53 (W): CA 62.932 62.932 58.156 4.777 RESID 53 (W): CB 28.512 28.512 28.598 -0.086 RESID 53 (W): H 8.608 8.608 7.807 0.801 RESID 54 (V): N 120.508 120.508 122.398 -1.890 RESID 54 (V): HA 2.844 2.844 2.960 -0.116 RESID 54 (V): C 177.917 177.917 178.234 -0.317 RESID 54 (V): CA 67.434 67.434 65.881 1.553 RESID 54 (V): CB 31.517 31.517 30.258 1.259 RESID 54 (V): H 8.352 8.352 6.949 1.403 RESID 55 (I): N 118.131 118.131 120.479 -2.348 RESID 55 (I): HA 3.327 3.327 3.445 -0.118 RESID 55 (I): CA 66.790 66.790 65.831 0.959 RESID 55 (I): CB 39.269 39.269 37.239 2.030 RESID 55 (I): H 7.574 7.574 8.330 -0.756 RESID 56 (K): N 120.517 120.517 120.478 0.039 RESID 56 (K): HA 4.052 4.052 4.153 -0.101 RESID 56 (K): C 179.574 179.574 179.371 0.203 RESID 56 (K): CA 60.575 60.575 58.913 1.662 RESID 56 (K): CB 33.131 33.131 31.314 1.817 RESID 56 (K): H 8.354 8.354 8.361 -0.007 RESID 57 (C): N 116.239 116.239 118.127 -1.888 RESID 57 (C): HA 3.914 3.914 4.204 -0.290 RESID 57 (C): C 178.985 178.985 176.773 2.212 RESID 57 (C): CA 63.432 63.432 61.838 1.594 RESID 57 (C): CB 27.589 27.589 26.761 0.828 RESID 57 (C): H 8.501 8.501 8.166 0.335 RESID 58 (A): N 123.819 123.819 122.941 0.878 RESID 58 (A): HA 4.035 4.035 3.978 0.057 RESID 58 (A): C 177.753 177.753 178.349 -0.596 RESID 58 (A): CA 56.077 56.077 55.470 0.607 RESID 58 (A): CB 18.229 18.229 18.127 0.102 RESID 58 (A): H 8.605 8.605 8.499 0.106 RESID 59 (H): N 115.595 115.595 118.142 -2.547 RESID 59 (H): HA 3.515 3.515 4.033 -0.518 RESID 59 (H): C 177.271 177.271 177.498 -0.227 RESID 59 (H): CA 60.700 60.700 59.912 0.788 RESID 59 (H): CB 27.791 27.791 29.921 -2.130 RESID 59 (H): H 8.132 8.132 8.606 -0.474 RESID 60 (E): N 117.847 117.847 118.369 -0.522 RESID 60 (E): HA 3.774 3.774 3.635 0.139 RESID 60 (E): C 179.157 179.157 177.554 1.603 RESID 60 (E): CA 59.774 59.774 57.738 2.036 RESID 60 (E): CB 29.897 29.897 29.328 0.570 RESID 60 (E): H 8.623 8.623 8.049 0.574 RESID 61 (A): N 122.193 122.193 120.826 1.367 RESID 61 (A): HA 4.063 4.063 4.325 -0.262 RESID 61 (A): CA 55.334 55.334 54.213 1.121 RESID 61 (A): CB 18.359 18.359 19.333 -0.974 RESID 61 (A): H 7.891 7.891 7.526 0.365 RESID 62 (L): N 120.135 120.135 120.745 -0.610 RESID 62 (L): HA 3.961 3.961 4.190 -0.229 RESID 62 (L): C 178.813 178.813 178.256 0.557 RESID 62 (L): CA 56.519 56.519 56.046 0.473 RESID 62 (L): CB 42.684 42.684 41.563 1.121 RESID 62 (L): H 7.080 7.080 7.651 -0.571 RESID 63 (E): N 118.288 118.288 119.069 -0.781 RESID 63 (E): HA 3.706 3.706 3.947 -0.241 RESID 63 (E): C 179.261 179.261 177.754 1.507 RESID 63 (E): CA 59.196 59.196 58.571 0.625 RESID 63 (E): CB 30.065 30.065 29.186 0.879 RESID 63 (E): H 7.594 7.594 7.891 -0.297 RESID 64 (K): N 116.167 116.167 118.921 -2.754 RESID 64 (K): HA 4.077 4.077 4.067 0.010 RESID 64 (K): C 177.763 177.763 176.911 0.852 RESID 64 (K): H 7.342 7.342 7.696 -0.354 RESID 65 (N): N 113.899 113.899 115.839 -1.940 RESID 65 (N): HA 4.955 4.955 5.022 -0.067 RESID 65 (N): CA 50.853 50.853 50.312 0.541 RESID 65 (N): CB 39.463 39.463 40.102 -0.639 RESID 65 (N): H 7.480 7.480 7.808 -0.328 RESID 66 (P): HA 4.595 4.595 4.735 -0.140 RESID 66 (P): C 177.769 177.769 175.336 2.433 RESID 66 (P): CA 64.477 64.477 62.388 2.089 RESID 66 (P): CB 32.840 32.840 30.648 2.192 RESID 67 (K): N 115.189 115.189 122.480 -7.291 RESID 67 (K): HA 4.264 4.264 4.429 -0.165 RESID 67 (K): C 178.271 178.271 174.067 4.204 RESID 67 (K): CA 55.906 55.906 55.184 0.722 RESID 67 (K): CB 33.131 33.131 35.837 -2.706 RESID 67 (K): H 7.611 7.611 7.749 -0.138 RESID 68 (I): N 118.905 118.905 123.396 -4.491 RESID 68 (I): HA 4.170 4.170 5.442 -1.272 RESID 68 (I): C 177.006 177.006 174.641 2.365 RESID 68 (I): CA 63.373 63.373 59.800 3.573 RESID 68 (I): CB 39.916 39.916 39.408 0.508 RESID 68 (I): H 7.662 7.662 8.406 -0.744 RESID 69 (R): N 119.690 119.690 129.555 -9.865 RESID 69 (R): HA 4.956 4.956 4.631 0.325 RESID 69 (R): C 175.294 175.294 173.755 1.539 RESID 69 (R): CA 54.493 54.493 54.666 -0.173 RESID 69 (R): CB 31.487 31.487 34.858 -3.371 RESID 69 (R): H 9.018 9.018 9.140 -0.122 RESID 70 (E): N 116.461 116.461 123.872 -7.411 RESID 70 (E): HA 4.961 4.961 5.010 -0.049 RESID 70 (E): C 174.398 174.398 174.955 -0.557 RESID 70 (E): CA 54.537 54.537 54.477 0.060 RESID 70 (E): CB 32.850 32.850 31.687 1.163 RESID 70 (E): H 7.565 7.565 8.501 -0.936 RESID 71 (V): N 116.838 116.838 120.637 -3.799 RESID 71 (V): HA 4.461 4.461 4.310 0.151 RESID 71 (V): CA 61.024 61.024 60.286 0.738 RESID 71 (V): CB 35.777 35.777 35.956 -0.179 RESID 71 (V): H 8.946 8.946 8.542 0.404 RESID 72 (Y): N 125.566 125.566 120.779 4.787 RESID 72 (Y): HA 5.433 5.433 4.941 0.492 RESID 72 (Y): C 176.183 176.183 173.921 2.262 RESID 72 (Y): CA 57.950 57.950 54.880 3.070 RESID 72 (Y): CB 40.213 40.213 38.721 1.492 RESID 72 (Y): H 8.689 8.689 7.951 0.738 RESID 73 (L): N 122.757 122.757 125.172 -2.415 RESID 73 (L): HA 5.020 5.020 4.728 0.292 RESID 73 (L): C 176.134 176.134 175.843 0.291 RESID 73 (L): CA 53.708 53.708 54.103 -0.395 RESID 73 (L): CB 46.349 46.349 45.106 1.243 RESID 73 (L): H 9.202 9.202 8.692 0.510 RESID 74 (K): N 124.941 124.941 125.481 -0.540 RESID 74 (K): HA 5.336 5.336 5.024 0.312 RESID 74 (K): CA 53.473 53.473 52.818 0.655 RESID 74 (K): CB 34.986 34.986 34.430 0.556 RESID 74 (K): H 9.205 9.205 8.635 0.570 RESID 75 (P): HA 3.959 3.959 2.649 1.310 RESID 75 (P): C 176.549 176.549 176.923 -0.374 RESID 75 (P): CA 63.450 63.450 63.206 0.244 RESID 75 (P): CB 32.618 32.618 31.872 0.746 RESID 76 (R): N 122.429 122.429 121.925 0.504 RESID 76 (R): HA 4.408 4.408 4.105 0.303 RESID 76 (R): C 178.244 178.244 174.633 3.611 RESID 76 (R): CA 56.823 56.823 55.347 1.476 RESID 76 (R): CB 32.455 32.455 28.038 4.417 RESID 76 (R): H 10.063 10.063 7.548 2.515 RESID 77 (A): N 127.287 127.287 123.364 3.923 RESID 77 (A): HA 4.141 4.141 4.554 -0.413 RESID 77 (A): C 179.691 179.691 175.983 3.708 RESID 77 (A): CA 54.868 54.868 50.407 4.461 RESID 77 (A): CB 19.502 19.502 20.838 -1.337 RESID 77 (A): H 9.710 9.710 7.758 1.952 RESID 78 (V): N 118.326 118.326 117.946 0.380 RESID 78 (V): HA 4.021 4.021 4.249 -0.228 RESID 78 (V): CA 63.481 63.481 62.132 1.349 RESID 78 (V): CB 32.599 32.599 32.704 -0.105 RESID 78 (V): H 7.954 7.954 8.033 -0.079 RESID 79 (K): N 125.429 125.429 122.424 3.005 RESID 79 (K): CA 59.788 59.788 56.157 3.631 RESID 79 (K): H 8.695 8.695 8.518 0.177 RESID 80 (N): HA 4.790 4.790 4.718 0.072 RESID 80 (N): C 175.317 175.317 176.156 -0.839 RESID 80 (N): CA 53.704 53.704 53.367 0.337 RESID 80 (N): CB 38.854 38.854 39.238 -0.384 RESID 81 (S): N 113.408 113.408 122.538 -9.130 RESID 81 (S): HA 4.408 4.408 4.435 -0.027 RESID 81 (S): CA 59.296 59.296 60.736 -1.440 RESID 81 (S): CB 64.171 64.171 63.666 0.505 RESID 81 (S): H 7.715 7.715 8.728 -1.013 RESID 82 (S): N 117.894 117.894 114.966 2.928 RESID 82 (S): HA 4.541 4.541 4.631 -0.090 RESID 82 (S): C 174.196 174.196 172.386 1.810 RESID 82 (S): CA 58.767 58.767 58.084 0.683 RESID 82 (S): CB 64.382 64.382 63.600 0.782 RESID 82 (S): H 8.472 8.472 8.300 0.172 RESID 83 (V): N 122.430 122.430 123.314 -0.884 RESID 83 (V): HA 4.401 4.401 4.393 0.008 RESID 83 (V): C 174.614 174.614 173.862 0.752 RESID 83 (V): CA 62.532 62.532 60.643 1.889 RESID 83 (V): CB 34.388 34.388 33.829 0.559 RESID 83 (V): H 7.686 7.686 7.534 0.152 RESID 84 (Q): N 123.141 123.141 127.000 -3.859 RESID 84 (Q): HA 4.787 4.787 5.004 -0.217 RESID 84 (Q): C 174.077 174.077 174.753 -0.676 RESID 84 (Q): CA 55.073 55.073 54.476 0.597 RESID 84 (Q): CB 32.723 32.723 33.228 -0.505 RESID 84 (Q): H 8.287 8.287 8.812 -0.525 RESID 85 (F): N 121.281 121.281 119.149 2.132 RESID 85 (F): HA 5.288 5.288 5.247 0.041 RESID 85 (F): C 175.063 175.063 175.694 -0.631 RESID 85 (F): CA 57.435 57.435 56.846 0.589 RESID 85 (F): CB 41.208 41.208 43.908 -2.700 RESID 85 (F): H 9.241 9.241 9.230 0.011 RESID 86 (H): N 125.300 125.300 120.393 4.907 RESID 86 (H): HA 4.747 4.747 5.250 -0.503 RESID 86 (H): C 172.315 172.315 173.915 -1.600 RESID 86 (H): CA 52.353 52.353 55.391 -3.038 RESID 86 (H): CB 30.085 30.085 32.475 -2.390 RESID 86 (H): H 9.340 9.340 9.434 -0.094 RESID 87 (V): N 127.396 127.396 126.675 0.721 RESID 87 (V): HA 4.223 4.223 5.242 -1.019 RESID 87 (V): C 173.887 173.887 175.234 -1.347 RESID 87 (V): CA 61.138 61.138 60.650 0.488 RESID 87 (V): CB 31.976 31.976 33.597 -1.621 RESID 87 (V): H 8.722 8.722 9.446 -0.724 RESID 88 (I): N 127.814 127.814 128.289 -0.475 RESID 88 (I): HA 3.785 3.785 4.162 -0.377 RESID 88 (I): C 174.542 174.542 175.477 -0.935 RESID 88 (I): CA 60.420 60.420 60.098 0.322 RESID 88 (I): CB 41.068 41.068 37.627 3.441 RESID 88 (I): H 8.605 8.605 8.836 -0.231 RESID 89 (F): N 125.156 125.156 128.884 -3.728 RESID 89 (F): HA 5.681 5.681 5.199 0.482 RESID 89 (F): C 175.138 175.138 175.706 -0.568 RESID 89 (F): CA 53.319 53.319 54.762 -1.443 RESID 89 (F): CB 39.410 39.410 37.810 1.600 RESID 89 (F): H 7.872 7.872 9.129 -1.257 RESID 90 (D): N 125.113 125.113 126.670 -1.557 RESID 90 (D): HA 4.811 4.811 4.899 -0.088 RESID 90 (D): C 176.988 176.988 175.397 1.591 RESID 90 (D): CA 54.501 54.501 53.788 0.713 RESID 90 (D): CB 42.286 42.286 41.124 1.162 RESID 90 (D): H 8.740 8.740 8.337 0.403 RESID 91 (E): N 124.589 124.589 126.669 -2.080 RESID 91 (E): HA 4.374 4.374 4.653 -0.279 RESID 91 (E): C 175.801 175.801 174.679 1.122 RESID 91 (E): CA 57.471 57.471 55.015 2.456 RESID 91 (E): CB 31.192 31.192 30.014 1.178 RESID 91 (E): H 9.028 9.028 8.228 0.800 N HA C CA CB H RESID 9 (A): 2.501 0.098 0.992 0.829 0.069 0.220 RESID 10 (V): -0.932 0.004 0.900 0.323 -0.040 -0.765 RESID 11 (D): -2.653 -0.054 1.627 1.454 -0.220 -0.238 RESID 12 (V): -0.044 -0.328 0.826 2.703 -1.824 0.441 RESID 13 (E): 7.083 -0.252 0.506 0.984 0.110 0.250 RESID 14 (I): 4.043 -0.175 0.209 -0.695 1.388 -0.598 RESID 15 (H): -1.474 0.342 1.200 1.003 -1.073 -0.528 RESID 16 (F): -8.120 0.678 ----- -2.191 1.735 0.062 RESID 17 (P): ----- -0.080 2.714 1.065 -0.770 ----- RESID 18 (L): 5.383 -0.520 1.570 4.517 4.106 0.933 RESID 19 (K): -4.451 -0.479 3.179 3.235 -0.533 0.379 RESID 20 (R): -6.463 -0.133 0.946 0.938 -0.313 -0.752 RESID 21 (I): 1.595 0.398 -0.393 -1.883 2.524 0.165 RESID 22 (A): 4.042 -0.169 0.554 1.985 0.440 -0.081 RESID 23 (A): -1.336 -0.001 0.561 -0.760 0.401 -0.978 RESID 24 (E): 4.094 -0.121 1.809 2.570 0.310 0.534 RESID 25 (G): -0.722 ----- 0.362 -0.187 ----- -0.240 RESID 26 (Y): -3.006 0.257 -1.236 -1.371 -0.421 -0.907 RESID 27 (A): 3.415 -0.567 -1.231 -0.476 0.016 -1.314 RESID 28 (E): -4.522 0.577 ----- -4.328 1.198 -0.573 RESID 29 (D): 1.692 0.073 -1.208 -2.728 0.561 -1.091 RESID 30 (E): 10.693 -0.257 -0.768 0.416 0.053 1.411 RESID 31 (L): -0.667 -0.026 2.008 0.995 -0.388 0.451 RESID 32 (L): -2.441 -0.429 -0.124 0.655 0.052 -1.402 RESID 33 (L): -4.211 0.002 3.285 0.579 0.490 -0.984 RESID 34 (N): 2.977 0.175 0.870 -0.013 -0.057 0.299 RESID 35 (Q): -0.339 0.251 -0.714 -1.685 0.875 -0.610 RESID 36 (M): -1.768 0.335 -1.380 -1.692 -0.181 -0.425 RESID 37 (G): 0.104 ----- 0.665 1.210 ----- -0.098 RESID 38 (K): -0.156 0.290 -2.670 -2.232 -0.819 0.978 RESID 39 (V): 7.286 0.275 ----- -2.015 1.531 -0.591 RESID 40 (N): 9.808 -0.013 0.648 -0.050 0.967 0.501 RESID 41 (D): -3.337 0.630 1.419 0.969 3.046 -0.273 RESID 42 (T): 1.103 0.216 ----- -5.371 1.841 -0.239 RESID 43 (P): ----- -0.125 -0.829 1.259 4.235 ----- RESID 44 (E): -0.218 -0.119 0.225 2.176 0.419 0.394 RESID 45 (E): -0.435 -0.053 -1.637 -2.452 2.409 -0.489 RESID 46 (E): 4.978 -0.852 0.958 1.689 -2.299 0.332 RESID 47 (G): -5.833 ----- 0.869 0.965 ----- -0.344 RESID 48 (M): -0.881 0.013 ----- 0.824 1.028 0.002 RESID 50 (L): ----- 0.068 0.582 1.712 0.069 ----- RESID 51 (R): -5.549 0.049 0.470 2.423 2.428 -0.386 RESID 52 (A): -5.242 0.091 1.080 0.045 0.457 -0.558 RESID 53 (W): 5.294 -0.247 ----- 4.777 -0.086 0.801 RESID 54 (V): -1.890 -0.116 -0.317 1.553 1.259 1.403 RESID 55 (I): -2.348 -0.118 ----- 0.959 2.030 -0.756 RESID 56 (K): 0.039 -0.101 0.203 1.662 1.817 -0.007 RESID 57 (C): -1.888 -0.290 2.212 1.594 0.828 0.335 RESID 58 (A): 0.878 0.057 -0.596 0.607 0.102 0.106 RESID 59 (H): -2.547 -0.518 -0.227 0.788 -2.130 -0.474 RESID 60 (E): -0.522 0.139 1.603 2.036 0.570 0.574 RESID 61 (A): 1.367 -0.262 ----- 1.121 -0.974 0.365 RESID 62 (L): -0.610 -0.229 0.557 0.473 1.121 -0.571 RESID 63 (E): -0.781 -0.241 1.507 0.625 0.879 -0.297 RESID 64 (K): -2.754 0.010 0.852 ----- ----- -0.354 RESID 65 (N): -1.940 -0.067 ----- 0.541 -0.639 -0.328 RESID 66 (P): ----- -0.140 2.433 2.089 2.192 ----- RESID 67 (K): -7.291 -0.165 4.204 0.722 -2.706 -0.138 RESID 68 (I): -4.491 -1.272 2.365 3.573 0.508 -0.744 RESID 69 (R): -9.865 0.325 1.539 -0.173 -3.371 -0.122 RESID 70 (E): -7.411 -0.049 -0.557 0.060 1.163 -0.936 RESID 71 (V): -3.799 0.151 ----- 0.738 -0.179 0.404 RESID 72 (Y): 4.787 0.492 2.262 3.070 1.492 0.738 RESID 73 (L): -2.415 0.292 0.291 -0.395 1.243 0.510 RESID 74 (K): -0.540 0.312 ----- 0.655 0.556 0.570 RESID 75 (P): ----- 1.310 -0.374 0.244 0.746 ----- RESID 76 (R): 0.504 0.303 3.611 1.476 4.417 2.515 RESID 77 (A): 3.923 -0.413 3.708 4.461 -1.337 1.952 RESID 78 (V): 0.380 -0.228 ----- 1.349 -0.105 -0.079 RESID 79 (K): 3.005 ----- ----- 3.631 ----- 0.177 RESID 80 (N): ----- 0.072 -0.839 0.337 -0.384 ----- RESID 81 (S): -9.130 -0.027 ----- -1.440 0.505 -1.013 RESID 82 (S): 2.928 -0.090 1.810 0.683 0.782 0.172 RESID 83 (V): -0.884 0.008 0.752 1.889 0.559 0.152 RESID 84 (Q): -3.859 -0.217 -0.676 0.597 -0.505 -0.525 RESID 85 (F): 2.132 0.041 -0.631 0.589 -2.700 0.011 RESID 86 (H): 4.907 -0.503 -1.600 -3.038 -2.390 -0.094 RESID 87 (V): 0.721 -1.019 -1.347 0.488 -1.621 -0.724 RESID 88 (I): -0.475 -0.377 -0.935 0.322 3.441 -0.231 RESID 89 (F): -3.728 0.482 -0.568 -1.443 1.600 -1.257 RESID 90 (D): -1.557 -0.088 1.591 0.713 1.162 0.403 RESID 91 (E): -2.080 -0.279 1.122 2.456 1.178 0.800 DATA CS_STAT_INFO N RMS: 4.081 ppm Count: 76 Average Difference: 0.473 +/- 4.080 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 84 Average Difference: 0.044 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.533 ppm Count: 69 Average Difference: -0.629 +/- 1.409 ppm DATA CS_STAT_INFO CA RMS: 1.902 ppm Count: 82 Average Difference: -0.591 +/- 1.819 ppm DATA CS_STAT_INFO CB RMS: 1.576 ppm Count: 78 Average Difference: -0.448 +/- 1.520 ppm DATA CS_STAT_INFO HN RMS: 0.716 ppm Count: 76 Average Difference: 0.050 +/- 0.720 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.352 4.352 4.467 -0.115 RESID 8 (P): C 176.467 176.467 175.124 1.343 RESID 8 (P): CA 63.363 63.363 63.039 0.323 RESID 8 (P): CB 32.389 32.389 29.803 2.586 RESID 9 (A): N 124.419 124.419 123.610 0.809 RESID 9 (A): HA 4.407 4.407 4.825 -0.418 RESID 9 (A): C 177.826 177.826 177.065 0.761 RESID 9 (A): CA 52.552 52.552 50.830 1.722 RESID 9 (A): CB 19.854 19.854 20.983 -1.129 RESID 9 (A): H 8.301 8.301 8.030 0.271 RESID 10 (V): N 120.778 120.778 122.808 -2.030 RESID 10 (V): HA 4.159 4.159 4.306 -0.147 RESID 10 (V): C 175.233 175.233 174.558 0.675 RESID 10 (V): CA 62.133 62.133 61.426 0.707 RESID 10 (V): CB 33.820 33.820 33.879 -0.059 RESID 10 (V): H 8.095 8.095 9.031 -0.936 RESID 11 (D): N 125.133 125.133 126.555 -1.422 RESID 11 (D): HA 5.032 5.032 5.072 -0.040 RESID 11 (D): C 176.892 176.892 174.819 2.073 RESID 11 (D): CA 54.593 54.593 52.539 2.054 RESID 11 (D): CB 42.662 42.662 42.306 0.356 RESID 11 (D): H 8.285 8.285 8.525 -0.240 RESID 12 (V): N 124.553 124.553 121.957 2.596 RESID 12 (V): HA 4.125 4.125 4.206 -0.081 RESID 12 (V): C 175.226 175.226 174.375 0.851 RESID 12 (V): CA 62.622 62.622 60.540 2.082 RESID 12 (V): CB 33.328 33.328 35.208 -1.880 RESID 12 (V): H 8.615 8.615 8.401 0.214 RESID 13 (E): N 130.776 130.776 125.603 5.173 RESID 13 (E): HA 5.091 5.091 5.170 -0.079 RESID 13 (E): C 175.853 175.853 175.322 0.531 RESID 13 (E): CA 56.269 56.269 55.349 0.920 RESID 13 (E): CB 31.636 31.636 31.837 -0.201 RESID 13 (E): H 8.796 8.796 8.478 0.318 RESID 14 (I): N 128.969 128.969 124.774 4.195 RESID 14 (I): HA 4.373 4.373 4.581 -0.208 RESID 14 (I): C 174.048 174.048 173.981 0.067 RESID 14 (I): CA 58.779 58.779 59.491 -0.712 RESID 14 (I): CB 41.986 41.986 41.727 0.259 RESID 14 (I): H 8.602 8.602 9.030 -0.428 RESID 15 (H): N 124.354 124.354 124.604 -0.250 RESID 15 (H): HA 5.254 5.254 4.891 0.363 RESID 15 (H): C 174.830 174.830 173.768 1.062 RESID 15 (H): CA 54.387 54.387 53.515 0.872 RESID 15 (H): CB 30.504 30.504 31.846 -1.342 RESID 15 (H): H 8.926 8.926 9.501 -0.575 RESID 16 (F): N 117.887 117.887 126.033 -8.146 RESID 16 (F): HA 5.601 5.601 4.917 0.684 RESID 16 (F): CA 51.560 51.560 53.637 -2.077 RESID 16 (F): CB 42.990 42.990 41.400 1.590 RESID 16 (F): H 8.758 8.758 9.211 -0.453 RESID 17 (P): HA 4.759 4.759 4.885 -0.126 RESID 17 (P): C 178.833 178.833 175.815 3.018 RESID 17 (P): CA 63.058 63.058 62.173 0.885 RESID 17 (P): CB 31.960 31.960 32.807 -0.847 RESID 18 (L): N 131.092 131.092 123.613 7.479 RESID 18 (L): HA 3.746 3.746 4.218 -0.472 RESID 18 (L): C 177.657 177.657 176.990 0.667 RESID 18 (L): CA 59.042 59.042 54.966 4.076 RESID 18 (L): CB 43.774 43.774 41.804 1.970 RESID 18 (L): H 9.189 9.189 8.203 0.986 RESID 19 (K): N 113.358 113.358 113.791 -0.433 RESID 19 (K): HA 3.915 3.915 4.385 -0.470 RESID 19 (K): C 179.580 179.580 175.972 3.608 RESID 19 (K): CA 59.475 59.475 56.395 3.080 RESID 19 (K): CB 32.676 32.676 32.611 0.065 RESID 19 (K): H 8.967 8.967 7.932 1.035 RESID 20 (R): N 113.649 113.649 118.668 -5.019 RESID 20 (R): HA 4.352 4.352 4.483 -0.131 RESID 20 (R): C 179.148 179.148 178.106 1.042 RESID 20 (R): CA 57.803 57.803 57.097 0.706 RESID 20 (R): CB 31.130 31.130 33.036 -1.906 RESID 20 (R): H 7.118 7.118 8.030 -0.912 RESID 21 (I): N 117.305 117.305 116.779 0.526 RESID 21 (I): HA 4.318 4.318 3.970 0.348 RESID 21 (I): C 175.336 175.336 175.412 -0.076 RESID 21 (I): CA 59.592 59.592 62.079 -2.487 RESID 21 (I): CB 39.017 39.017 37.033 1.984 RESID 21 (I): H 7.752 7.752 8.032 -0.280 RESID 22 (A): N 123.637 123.637 118.366 5.271 RESID 22 (A): HA 4.087 4.087 4.288 -0.201 RESID 22 (A): C 177.701 177.701 177.062 0.639 RESID 22 (A): CA 53.390 53.390 51.476 1.914 RESID 22 (A): CB 20.048 20.048 19.134 0.914 RESID 22 (A): H 7.759 7.759 7.829 -0.070 RESID 23 (A): N 120.182 120.182 122.949 -2.767 RESID 23 (A): HA 4.285 4.285 4.160 0.125 RESID 23 (A): C 178.285 178.285 177.774 0.511 RESID 23 (A): CA 52.906 52.906 53.505 -0.599 RESID 23 (A): CB 20.190 20.190 20.046 0.144 RESID 23 (A): H 6.732 6.732 7.648 -0.916 RESID 24 (E): N 119.837 119.837 116.035 3.802 RESID 24 (E): HA 4.165 4.165 4.444 -0.279 RESID 24 (E): C 179.026 179.026 177.324 1.702 RESID 24 (E): CA 59.482 59.482 55.321 4.161 RESID 24 (E): CB 29.977 29.977 31.715 -1.738 RESID 24 (E): H 8.830 8.830 8.138 0.692 RESID 25 (G): N 107.505 107.505 109.043 -1.538 RESID 25 (G): C 176.338 176.338 175.647 0.691 RESID 25 (G): CA 46.077 46.077 46.685 -0.608 RESID 25 (G): H 8.425 8.425 8.409 0.016 RESID 26 (Y): N 119.505 119.505 122.261 -2.756 RESID 26 (Y): HA 4.256 4.256 3.996 0.260 RESID 26 (Y): C 176.005 176.005 177.809 -1.804 RESID 26 (Y): CA 60.714 60.714 61.099 -0.385 RESID 26 (Y): CB 37.497 37.497 37.930 -0.433 RESID 26 (Y): H 7.262 7.262 7.827 -0.565 RESID 27 (A): N 122.574 122.574 119.166 3.408 RESID 27 (A): HA 3.464 3.464 3.942 -0.478 RESID 27 (A): C 178.550 178.550 179.418 -0.868 RESID 27 (A): CA 54.172 54.172 54.850 -0.678 RESID 27 (A): CB 18.075 18.075 17.973 0.102 RESID 27 (A): H 6.867 6.867 8.015 -1.148 RESID 28 (E): N 114.244 114.244 119.263 -5.019 RESID 28 (E): HA 4.339 4.339 3.780 0.559 RESID 28 (E): CA 55.252 55.252 59.536 -4.284 RESID 28 (E): CB 30.445 30.445 29.461 0.984 RESID 28 (E): H 7.285 7.285 8.108 -0.823 RESID 29 (D): N 120.177 120.177 118.450 1.727 RESID 29 (D): HA 4.457 4.457 4.352 0.105 RESID 29 (D): C 177.771 177.771 179.000 -1.229 RESID 29 (D): CA 54.448 54.448 57.613 -3.165 RESID 29 (D): CB 41.689 41.689 41.050 0.639 RESID 29 (D): H 7.083 7.083 8.338 -1.255 RESID 30 (E): N 129.724 129.724 119.688 10.036 RESID 30 (E): HA 3.962 3.962 4.290 -0.328 RESID 30 (E): C 178.184 178.184 179.090 -0.906 RESID 30 (E): CA 59.356 59.356 58.742 0.614 RESID 30 (E): CB 30.281 30.281 30.219 0.062 RESID 30 (E): H 9.081 9.081 7.774 1.307 RESID 31 (L): N 120.990 120.990 121.300 -0.310 RESID 31 (L): HA 4.159 4.159 4.104 0.055 RESID 31 (L): C 180.910 180.910 179.246 1.664 RESID 31 (L): CA 59.080 59.080 57.982 1.098 RESID 31 (L): CB 41.682 41.682 42.236 -0.554 RESID 31 (L): H 8.323 8.323 7.893 0.430 RESID 32 (L): N 116.856 116.856 119.229 -2.373 RESID 32 (L): HA 3.952 3.952 4.356 -0.404 RESID 32 (L): C 179.086 179.086 179.332 -0.246 RESID 32 (L): CA 58.018 58.018 57.215 0.803 RESID 32 (L): CB 40.951 40.951 40.861 0.090 RESID 32 (L): H 7.225 7.225 8.583 -1.358 RESID 33 (L): N 117.769 117.769 122.009 -4.240 RESID 33 (L): HA 3.922 3.922 3.932 -0.010 RESID 33 (L): C 181.207 181.207 177.893 3.314 RESID 33 (L): CA 58.810 58.810 58.240 0.570 RESID 33 (L): CB 42.112 42.112 41.605 0.507 RESID 33 (L): H 6.943 6.943 8.158 -1.215 RESID 34 (N): N 118.848 118.848 116.165 2.683 RESID 34 (N): HA 4.536 4.536 4.375 0.161 RESID 34 (N): C 178.881 178.881 177.960 0.921 RESID 34 (N): CA 56.303 56.303 56.299 0.004 RESID 34 (N): CB 38.580 38.580 38.642 -0.062 RESID 34 (N): H 8.320 8.320 7.958 0.362 RESID 35 (Q): N 118.808 118.808 119.349 -0.541 RESID 35 (Q): HA 4.347 4.347 4.087 0.260 RESID 35 (Q): C 177.483 177.483 178.207 -0.724 RESID 35 (Q): CA 57.275 57.275 59.069 -1.794 RESID 35 (Q): CB 29.878 29.878 28.952 0.926 RESID 35 (Q): H 8.053 8.053 8.740 -0.687 RESID 36 (M): N 116.334 116.334 118.776 -2.442 RESID 36 (M): HA 4.718 4.718 4.343 0.375 RESID 36 (M): C 177.424 177.424 178.989 -1.565 RESID 36 (M): CA 54.879 54.879 57.116 -2.237 RESID 36 (M): CB 31.263 31.263 31.531 -0.268 RESID 36 (M): H 7.596 7.596 7.867 -0.271 RESID 37 (G): N 106.238 106.238 105.918 0.320 RESID 37 (G): C 175.666 175.666 174.953 0.713 RESID 37 (G): CA 47.573 47.573 46.546 1.027 RESID 37 (G): H 7.827 7.827 8.070 -0.243 RESID 38 (K): N 120.688 120.688 120.465 0.223 RESID 38 (K): HA 4.413 4.413 4.152 0.261 RESID 38 (K): C 176.395 176.395 179.108 -2.713 RESID 38 (K): CA 56.332 56.332 58.752 -2.420 RESID 38 (K): CB 32.091 32.091 32.980 -0.889 RESID 38 (K): H 8.543 8.543 7.547 0.996 RESID 39 (V): N 123.143 123.143 114.936 8.207 RESID 39 (V): HA 4.077 4.077 3.825 0.252 RESID 39 (V): CA 62.829 62.829 65.273 -2.444 RESID 39 (V): CB 33.710 33.710 31.938 1.772 RESID 39 (V): H 7.711 7.711 8.369 -0.658 RESID 40 (N): N 125.464 125.464 116.392 9.072 RESID 40 (N): HA 4.783 4.783 4.839 -0.056 RESID 40 (N): C 174.870 174.870 173.583 1.287 RESID 40 (N): CA 53.494 53.494 53.630 -0.136 RESID 40 (N): CB 40.393 40.393 40.458 -0.065 RESID 40 (N): H 8.692 8.692 8.020 0.672 RESID 41 (D): N 116.195 116.195 119.350 -3.155 RESID 41 (D): HA 5.133 5.133 4.476 0.657 RESID 41 (D): C 177.048 177.048 175.840 1.208 RESID 41 (D): CA 56.422 56.422 55.343 1.079 RESID 41 (D): CB 43.353 43.353 39.661 3.692 RESID 41 (D): H 8.403 8.403 8.679 -0.276 RESID 42 (T): N 111.139 111.139 109.726 1.413 RESID 42 (T): HA 4.646 4.646 4.382 0.264 RESID 42 (T): CA 57.844 57.844 62.419 -4.575 RESID 42 (T): CB 70.269 70.269 67.868 2.401 RESID 42 (T): H 7.532 7.532 7.782 -0.250 RESID 43 (P): HA 4.534 4.534 4.598 -0.064 RESID 43 (P): C 175.550 175.550 176.397 -0.847 RESID 43 (P): CA 63.124 63.124 62.196 0.928 RESID 43 (P): CB 34.450 34.450 30.171 4.279 RESID 44 (E): N 121.809 121.809 122.544 -0.735 RESID 44 (E): HA 4.138 4.138 4.266 -0.128 RESID 44 (E): C 176.266 176.266 176.476 -0.210 RESID 44 (E): CA 58.583 58.583 56.206 2.377 RESID 44 (E): CB 30.878 30.878 30.346 0.532 RESID 44 (E): H 8.515 8.515 8.107 0.408 RESID 45 (E): N 122.167 122.167 124.516 -2.349 RESID 45 (E): HA 4.352 4.352 4.301 0.051 RESID 45 (E): C 175.468 175.468 177.074 -1.606 RESID 45 (E): CA 54.805 54.805 57.434 -2.629 RESID 45 (E): CB 32.425 32.425 30.066 2.359 RESID 45 (E): H 8.406 8.406 8.828 -0.422 RESID 46 (E): N 123.100 123.100 119.026 4.074 RESID 46 (E): HA 3.748 3.748 4.448 -0.700 RESID 46 (E): C 177.108 177.108 175.429 1.679 RESID 46 (E): CA 57.786 57.786 56.389 1.397 RESID 46 (E): CB 28.617 28.617 30.262 -1.645 RESID 46 (E): H 8.729 8.729 8.148 0.581 RESID 47 (G): N 102.684 102.684 108.936 -6.252 RESID 47 (G): C 174.278 174.278 173.454 0.824 RESID 47 (G): CA 45.972 45.972 44.985 0.987 RESID 47 (G): H 8.513 8.513 9.012 -0.499 RESID 48 (M): N 120.460 120.460 120.428 0.032 RESID 48 (M): HA 5.004 5.004 4.845 0.159 RESID 48 (M): CA 53.307 53.307 52.829 0.478 RESID 48 (M): CB 35.537 35.537 34.255 1.282 RESID 48 (M): H 8.056 8.056 8.027 0.029 RESID 50 (L): HA 4.151 4.151 4.223 -0.071 RESID 50 (L): C 179.381 179.381 178.974 0.407 RESID 50 (L): CA 59.884 59.884 58.831 1.053 RESID 50 (L): CB 40.795 40.795 41.231 -0.436 RESID 51 (R): N 113.058 113.058 118.752 -5.694 RESID 51 (R): HA 3.826 3.826 3.780 0.046 RESID 51 (R): C 178.376 178.376 177.748 0.628 RESID 51 (R): CA 61.473 61.473 59.028 2.446 RESID 51 (R): CB 31.095 31.095 28.790 2.305 RESID 51 (R): H 8.076 8.076 7.860 0.216 RESID 52 (A): N 118.144 118.144 123.018 -4.874 RESID 52 (A): HA 4.090 4.090 3.998 0.092 RESID 52 (A): C 180.673 180.673 179.598 1.075 RESID 52 (A): CA 54.971 54.971 54.962 0.009 RESID 52 (A): CB 18.918 18.918 18.520 0.398 RESID 52 (A): H 7.095 7.095 8.346 -1.251 RESID 53 (W): N 121.809 121.809 116.500 5.309 RESID 53 (W): HA 4.309 4.309 4.572 -0.263 RESID 53 (W): CA 62.932 62.932 58.107 4.825 RESID 53 (W): CB 28.512 28.512 28.644 -0.132 RESID 53 (W): H 8.608 8.608 7.862 0.746 RESID 54 (V): N 120.508 120.508 122.757 -2.249 RESID 54 (V): HA 2.844 2.844 2.845 -0.001 RESID 54 (V): C 177.917 177.917 178.012 -0.095 RESID 54 (V): CA 67.434 67.434 66.669 0.765 RESID 54 (V): CB 31.517 31.517 30.653 0.864 RESID 54 (V): H 8.352 8.352 6.996 1.356 RESID 55 (I): N 118.131 118.131 119.274 -1.143 RESID 55 (I): HA 3.327 3.327 3.601 -0.274 RESID 55 (I): CA 66.790 66.790 65.880 0.910 RESID 55 (I): CB 39.269 39.269 37.336 1.933 RESID 55 (I): H 7.574 7.574 8.375 -0.801 RESID 56 (K): N 120.517 120.517 121.142 -0.625 RESID 56 (K): HA 4.052 4.052 3.628 0.424 RESID 56 (K): C 179.574 179.574 178.332 1.242 RESID 56 (K): CA 60.575 60.575 59.956 0.619 RESID 56 (K): CB 33.131 33.131 32.282 0.849 RESID 56 (K): H 8.354 8.354 8.063 0.291 RESID 57 (C): N 116.239 116.239 117.102 -0.863 RESID 57 (C): HA 3.914 3.914 4.051 -0.137 RESID 57 (C): C 178.985 178.985 176.783 2.202 RESID 57 (C): CA 63.432 63.432 64.019 -0.587 RESID 57 (C): CB 27.589 27.589 27.116 0.473 RESID 57 (C): H 8.501 8.501 8.524 -0.023 RESID 58 (A): N 123.819 123.819 123.109 0.710 RESID 58 (A): HA 4.035 4.035 4.265 -0.230 RESID 58 (A): C 177.753 177.753 178.702 -0.949 RESID 58 (A): CA 56.077 56.077 55.430 0.647 RESID 58 (A): CB 18.229 18.229 18.277 -0.048 RESID 58 (A): H 8.605 8.605 8.615 -0.010 RESID 59 (H): N 115.595 115.595 116.684 -1.089 RESID 59 (H): HA 3.515 3.515 4.075 -0.560 RESID 59 (H): C 177.271 177.271 177.433 -0.162 RESID 59 (H): CA 60.700 60.700 59.084 1.616 RESID 59 (H): CB 27.791 27.791 29.582 -1.791 RESID 59 (H): H 8.132 8.132 8.296 -0.164 RESID 60 (E): N 117.847 117.847 120.484 -2.637 RESID 60 (E): HA 3.774 3.774 3.958 -0.184 RESID 60 (E): C 179.157 179.157 178.231 0.926 RESID 60 (E): CA 59.774 59.774 58.984 0.790 RESID 60 (E): CB 29.897 29.897 29.031 0.866 RESID 60 (E): H 8.623 8.623 8.064 0.559 RESID 61 (A): N 122.193 122.193 119.662 2.531 RESID 61 (A): HA 4.063 4.063 4.280 -0.217 RESID 61 (A): CA 55.334 55.334 54.449 0.885 RESID 61 (A): CB 18.359 18.359 19.338 -0.979 RESID 61 (A): H 7.891 7.891 7.915 -0.024 RESID 62 (L): N 120.135 120.135 117.984 2.151 RESID 62 (L): HA 3.961 3.961 4.154 -0.193 RESID 62 (L): C 178.813 178.813 178.698 0.115 RESID 62 (L): CA 56.519 56.519 56.128 0.391 RESID 62 (L): CB 42.684 42.684 41.577 1.107 RESID 62 (L): H 7.080 7.080 7.483 -0.403 RESID 63 (E): N 118.288 118.288 119.298 -1.010 RESID 63 (E): HA 3.706 3.706 3.974 -0.268 RESID 63 (E): C 179.261 179.261 177.649 1.612 RESID 63 (E): CA 59.196 59.196 58.932 0.264 RESID 63 (E): CB 30.065 30.065 29.059 1.006 RESID 63 (E): H 7.594 7.594 8.108 -0.514 RESID 64 (K): N 116.167 116.167 117.525 -1.358 RESID 64 (K): HA 4.077 4.077 4.236 -0.159 RESID 64 (K): C 177.763 177.763 176.828 0.935 RESID 64 (K): H 7.342 7.342 7.728 -0.386 RESID 65 (N): N 113.899 113.899 118.750 -4.851 RESID 65 (N): HA 4.955 4.955 4.952 0.003 RESID 65 (N): CA 50.853 50.853 50.476 0.377 RESID 65 (N): CB 39.463 39.463 39.676 -0.213 RESID 65 (N): H 7.480 7.480 7.783 -0.303 RESID 66 (P): HA 4.595 4.595 4.605 -0.010 RESID 66 (P): C 177.769 177.769 175.441 2.328 RESID 66 (P): CA 64.477 64.477 62.195 2.282 RESID 66 (P): CB 32.840 32.840 30.744 2.096 RESID 67 (K): N 115.189 115.189 120.631 -5.442 RESID 67 (K): HA 4.264 4.264 4.446 -0.182 RESID 67 (K): C 178.271 178.271 174.063 4.208 RESID 67 (K): CA 55.906 55.906 55.533 0.372 RESID 67 (K): CB 33.131 33.131 36.236 -3.105 RESID 67 (K): H 7.611 7.611 7.483 0.128 RESID 68 (I): N 118.905 118.905 122.695 -3.790 RESID 68 (I): HA 4.170 4.170 5.378 -1.208 RESID 68 (I): C 177.006 177.006 174.758 2.248 RESID 68 (I): CA 63.373 63.373 59.885 3.489 RESID 68 (I): CB 39.916 39.916 39.086 0.830 RESID 68 (I): H 7.662 7.662 8.498 -0.836 RESID 69 (R): N 119.690 119.690 128.993 -9.303 RESID 69 (R): HA 4.956 4.956 4.698 0.258 RESID 69 (R): C 175.294 175.294 173.750 1.544 RESID 69 (R): CA 54.493 54.493 54.169 0.324 RESID 69 (R): CB 31.487 31.487 35.301 -3.814 RESID 69 (R): H 9.018 9.018 9.088 -0.070 RESID 70 (E): N 116.461 116.461 120.202 -3.741 RESID 70 (E): HA 4.961 4.961 4.732 0.229 RESID 70 (E): C 174.398 174.398 174.943 -0.545 RESID 70 (E): CA 54.537 54.537 54.602 -0.065 RESID 70 (E): CB 32.850 32.850 32.411 0.438 RESID 70 (E): H 7.565 7.565 8.385 -0.820 RESID 71 (V): N 116.838 116.838 120.536 -3.698 RESID 71 (V): HA 4.461 4.461 4.397 0.064 RESID 71 (V): CA 61.024 61.024 60.140 0.884 RESID 71 (V): CB 35.777 35.777 35.756 0.021 RESID 71 (V): H 8.946 8.946 8.683 0.263 RESID 72 (Y): N 125.566 125.566 121.479 4.087 RESID 72 (Y): HA 5.433 5.433 4.924 0.509 RESID 72 (Y): C 176.183 176.183 175.325 0.858 RESID 72 (Y): CA 57.950 57.950 57.642 0.308 RESID 72 (Y): CB 40.213 40.213 39.642 0.571 RESID 72 (Y): H 8.689 8.689 8.624 0.065 RESID 73 (L): N 122.757 122.757 125.839 -3.082 RESID 73 (L): HA 5.020 5.020 4.860 0.160 RESID 73 (L): C 176.134 176.134 175.745 0.389 RESID 73 (L): CA 53.708 53.708 53.960 -0.252 RESID 73 (L): CB 46.349 46.349 44.367 1.982 RESID 73 (L): H 9.202 9.202 8.892 0.310 RESID 74 (K): N 124.941 124.941 125.069 -0.128 RESID 74 (K): HA 5.336 5.336 5.045 0.291 RESID 74 (K): CA 53.473 53.473 52.353 1.119 RESID 74 (K): CB 34.986 34.986 34.352 0.633 RESID 74 (K): H 9.205 9.205 8.842 0.363 RESID 75 (P): HA 3.959 3.959 2.922 1.037 RESID 75 (P): C 176.549 176.549 177.091 -0.542 RESID 75 (P): CA 63.450 63.450 63.142 0.308 RESID 75 (P): CB 32.618 32.618 31.829 0.789 RESID 76 (R): N 122.429 122.429 122.971 -0.542 RESID 76 (R): HA 4.408 4.408 4.175 0.233 RESID 76 (R): C 178.244 178.244 174.975 3.269 RESID 76 (R): CA 56.823 56.823 55.352 1.471 RESID 76 (R): CB 32.455 32.455 27.863 4.592 RESID 76 (R): H 10.063 10.063 7.832 2.231 RESID 77 (A): N 127.287 127.287 123.962 3.325 RESID 77 (A): HA 4.141 4.141 4.356 -0.215 RESID 77 (A): C 179.691 179.691 176.881 2.810 RESID 77 (A): CA 54.868 54.868 52.235 2.633 RESID 77 (A): CB 19.502 19.502 20.022 -0.520 RESID 77 (A): H 9.710 9.710 7.817 1.893 RESID 78 (V): N 118.326 118.326 116.629 1.697 RESID 78 (V): HA 4.021 4.021 4.182 -0.161 RESID 78 (V): CA 63.481 63.481 63.914 -0.434 RESID 78 (V): CB 32.599 32.599 32.382 0.217 RESID 78 (V): H 7.954 7.954 7.854 0.100 RESID 79 (K): N 125.429 125.429 122.726 2.703 RESID 79 (K): CA 59.788 59.788 55.503 4.285 RESID 79 (K): H 8.695 8.695 8.195 0.500 RESID 80 (N): HA 4.790 4.790 4.870 -0.080 RESID 80 (N): C 175.317 175.317 173.897 1.420 RESID 80 (N): CA 53.704 53.704 53.310 0.394 RESID 80 (N): CB 38.854 38.854 40.471 -1.617 RESID 81 (S): N 113.408 113.408 121.197 -7.789 RESID 81 (S): HA 4.408 4.408 4.743 -0.335 RESID 81 (S): CA 59.296 59.296 58.618 0.678 RESID 81 (S): CB 64.171 64.171 62.349 1.822 RESID 81 (S): H 7.715 7.715 9.003 -1.288 RESID 82 (S): N 117.894 117.894 114.370 3.524 RESID 82 (S): HA 4.541 4.541 4.648 -0.107 RESID 82 (S): C 174.196 174.196 172.606 1.590 RESID 82 (S): CA 58.767 58.767 58.539 0.228 RESID 82 (S): CB 64.382 64.382 64.834 -0.452 RESID 82 (S): H 8.472 8.472 8.170 0.302 RESID 83 (V): N 122.430 122.430 123.551 -1.121 RESID 83 (V): HA 4.401 4.401 4.439 -0.038 RESID 83 (V): C 174.614 174.614 173.831 0.783 RESID 83 (V): CA 62.532 62.532 60.633 1.899 RESID 83 (V): CB 34.388 34.388 33.343 1.045 RESID 83 (V): H 7.686 7.686 7.605 0.081 RESID 84 (Q): N 123.141 123.141 126.425 -3.284 RESID 84 (Q): HA 4.787 4.787 5.007 -0.220 RESID 84 (Q): C 174.077 174.077 174.813 -0.736 RESID 84 (Q): CA 55.073 55.073 54.794 0.279 RESID 84 (Q): CB 32.723 32.723 33.173 -0.450 RESID 84 (Q): H 8.287 8.287 8.753 -0.466 RESID 85 (F): N 121.281 121.281 120.296 0.985 RESID 85 (F): HA 5.288 5.288 4.952 0.336 RESID 85 (F): C 175.063 175.063 175.008 0.055 RESID 85 (F): CA 57.435 57.435 56.821 0.614 RESID 85 (F): CB 41.208 41.208 43.132 -1.924 RESID 85 (F): H 9.241 9.241 9.648 -0.407 RESID 86 (H): N 125.300 125.300 122.727 2.573 RESID 86 (H): HA 4.747 4.747 4.855 -0.108 RESID 86 (H): C 172.315 172.315 172.932 -0.617 RESID 86 (H): CA 52.353 52.353 54.948 -2.595 RESID 86 (H): CB 30.085 30.085 32.491 -2.406 RESID 86 (H): H 9.340 9.340 8.777 0.563 RESID 87 (V): N 127.396 127.396 128.410 -1.014 RESID 87 (V): HA 4.223 4.223 5.090 -0.867 RESID 87 (V): C 173.887 173.887 173.096 0.791 RESID 87 (V): CA 61.138 61.138 58.240 2.898 RESID 87 (V): CB 31.976 31.976 35.689 -3.713 RESID 87 (V): H 8.722 8.722 9.000 -0.278 RESID 88 (I): N 127.814 127.814 128.984 -1.170 RESID 88 (I): HA 3.785 3.785 4.010 -0.225 RESID 88 (I): C 174.542 174.542 174.873 -0.331 RESID 88 (I): CA 60.420 60.420 59.844 0.576 RESID 88 (I): CB 41.068 41.068 38.090 2.978 RESID 88 (I): H 8.605 8.605 8.525 0.080 RESID 89 (F): N 125.156 125.156 128.728 -3.572 RESID 89 (F): HA 5.681 5.681 5.125 0.556 RESID 89 (F): C 175.138 175.138 175.654 -0.516 RESID 89 (F): CA 53.319 53.319 54.971 -1.652 RESID 89 (F): CB 39.410 39.410 37.537 1.873 RESID 89 (F): H 7.872 7.872 9.043 -1.171 RESID 90 (D): N 125.113 125.113 125.217 -0.104 RESID 90 (D): HA 4.811 4.811 4.890 -0.079 RESID 90 (D): C 176.988 176.988 175.085 1.903 RESID 90 (D): CA 54.501 54.501 54.207 0.294 RESID 90 (D): CB 42.286 42.286 41.263 1.023 RESID 90 (D): H 8.740 8.740 8.956 -0.216 RESID 91 (E): N 124.589 124.589 127.297 -2.708 RESID 91 (E): HA 4.374 4.374 4.565 -0.191 RESID 91 (E): C 175.801 175.801 174.679 1.122 RESID 91 (E): CA 57.471 57.471 54.031 3.440 RESID 91 (E): CB 31.192 31.192 29.871 1.321 RESID 91 (E): H 9.028 9.028 8.068 0.960 N HA C CA CB H RESID 9 (A): 0.809 -0.418 0.761 1.722 -1.129 0.271 RESID 10 (V): -2.030 -0.147 0.675 0.707 -0.059 -0.936 RESID 11 (D): -1.422 -0.040 2.073 2.054 0.356 -0.240 RESID 12 (V): 2.596 -0.081 0.851 2.082 -1.880 0.214 RESID 13 (E): 5.173 -0.079 0.531 0.920 -0.201 0.318 RESID 14 (I): 4.195 -0.208 0.067 -0.712 0.259 -0.428 RESID 15 (H): -0.250 0.363 1.062 0.872 -1.342 -0.575 RESID 16 (F): -8.146 0.684 ----- -2.077 1.590 -0.453 RESID 17 (P): ----- -0.126 3.018 0.885 -0.847 ----- RESID 18 (L): 7.479 -0.472 0.667 4.076 1.970 0.986 RESID 19 (K): -0.433 -0.470 3.608 3.080 0.065 1.035 RESID 20 (R): -5.019 -0.131 1.042 0.706 -1.906 -0.912 RESID 21 (I): 0.526 0.348 -0.076 -2.487 1.984 -0.280 RESID 22 (A): 5.271 -0.201 0.639 1.914 0.914 -0.070 RESID 23 (A): -2.767 0.125 0.511 -0.599 0.144 -0.916 RESID 24 (E): 3.802 -0.279 1.702 4.161 -1.738 0.692 RESID 25 (G): -1.538 ----- 0.691 -0.608 ----- 0.016 RESID 26 (Y): -2.756 0.260 -1.804 -0.385 -0.433 -0.565 RESID 27 (A): 3.408 -0.478 -0.868 -0.678 0.102 -1.148 RESID 28 (E): -5.019 0.559 ----- -4.284 0.984 -0.823 RESID 29 (D): 1.727 0.105 -1.229 -3.165 0.639 -1.255 RESID 30 (E): 10.036 -0.328 -0.906 0.614 0.062 1.307 RESID 31 (L): -0.310 0.055 1.664 1.098 -0.554 0.430 RESID 32 (L): -2.373 -0.404 -0.246 0.803 0.090 -1.358 RESID 33 (L): -4.240 -0.010 3.314 0.570 0.507 -1.215 RESID 34 (N): 2.683 0.161 0.921 0.004 -0.062 0.362 RESID 35 (Q): -0.541 0.260 -0.724 -1.794 0.926 -0.687 RESID 36 (M): -2.442 0.375 -1.565 -2.237 -0.268 -0.271 RESID 37 (G): 0.320 ----- 0.713 1.027 ----- -0.243 RESID 38 (K): 0.223 0.261 -2.713 -2.420 -0.889 0.996 RESID 39 (V): 8.207 0.252 ----- -2.444 1.772 -0.658 RESID 40 (N): 9.072 -0.056 1.287 -0.136 -0.065 0.672 RESID 41 (D): -3.155 0.657 1.208 1.079 3.692 -0.276 RESID 42 (T): 1.413 0.264 ----- -4.575 2.401 -0.250 RESID 43 (P): ----- -0.064 -0.847 0.928 4.279 ----- RESID 44 (E): -0.735 -0.128 -0.210 2.377 0.532 0.408 RESID 45 (E): -2.349 0.051 -1.606 -2.629 2.359 -0.422 RESID 46 (E): 4.074 -0.700 1.679 1.397 -1.645 0.581 RESID 47 (G): -6.252 ----- 0.824 0.987 ----- -0.499 RESID 48 (M): 0.032 0.159 ----- 0.478 1.282 0.029 RESID 50 (L): ----- -0.071 0.407 1.053 -0.436 ----- RESID 51 (R): -5.694 0.046 0.628 2.446 2.305 0.216 RESID 52 (A): -4.874 0.092 1.075 0.009 0.398 -1.251 RESID 53 (W): 5.309 -0.263 ----- 4.825 -0.132 0.746 RESID 54 (V): -2.249 -0.001 -0.095 0.765 0.864 1.356 RESID 55 (I): -1.143 -0.274 ----- 0.910 1.933 -0.801 RESID 56 (K): -0.625 0.424 1.242 0.619 0.849 0.291 RESID 57 (C): -0.863 -0.137 2.202 -0.587 0.473 -0.023 RESID 58 (A): 0.710 -0.230 -0.949 0.647 -0.048 -0.010 RESID 59 (H): -1.089 -0.560 -0.162 1.616 -1.791 -0.164 RESID 60 (E): -2.637 -0.184 0.926 0.790 0.866 0.559 RESID 61 (A): 2.531 -0.217 ----- 0.885 -0.979 -0.024 RESID 62 (L): 2.151 -0.193 0.115 0.391 1.107 -0.403 RESID 63 (E): -1.010 -0.268 1.612 0.264 1.006 -0.514 RESID 64 (K): -1.358 -0.159 0.935 ----- ----- -0.386 RESID 65 (N): -4.851 0.003 ----- 0.377 -0.213 -0.303 RESID 66 (P): ----- -0.010 2.328 2.282 2.096 ----- RESID 67 (K): -5.442 -0.182 4.208 0.372 -3.105 0.128 RESID 68 (I): -3.790 -1.208 2.248 3.489 0.830 -0.836 RESID 69 (R): -9.303 0.258 1.544 0.324 -3.814 -0.070 RESID 70 (E): -3.741 0.229 -0.545 -0.065 0.438 -0.820 RESID 71 (V): -3.698 0.064 ----- 0.884 0.021 0.263 RESID 72 (Y): 4.087 0.509 0.858 0.308 0.571 0.065 RESID 73 (L): -3.082 0.160 0.389 -0.252 1.982 0.310 RESID 74 (K): -0.128 0.291 ----- 1.119 0.633 0.363 RESID 75 (P): ----- 1.037 -0.542 0.308 0.789 ----- RESID 76 (R): -0.542 0.233 3.269 1.471 4.592 2.231 RESID 77 (A): 3.325 -0.215 2.810 2.633 -0.520 1.893 RESID 78 (V): 1.697 -0.161 ----- -0.434 0.217 0.100 RESID 79 (K): 2.703 ----- ----- 4.285 ----- 0.500 RESID 80 (N): ----- -0.080 1.420 0.394 -1.617 ----- RESID 81 (S): -7.789 -0.335 ----- 0.678 1.822 -1.288 RESID 82 (S): 3.524 -0.107 1.590 0.228 -0.452 0.302 RESID 83 (V): -1.121 -0.038 0.783 1.899 1.045 0.081 RESID 84 (Q): -3.284 -0.220 -0.736 0.279 -0.450 -0.466 RESID 85 (F): 0.985 0.336 0.055 0.614 -1.924 -0.407 RESID 86 (H): 2.573 -0.108 -0.617 -2.595 -2.406 0.563 RESID 87 (V): -1.014 -0.867 0.791 2.898 -3.713 -0.278 RESID 88 (I): -1.170 -0.225 -0.331 0.576 2.978 0.080 RESID 89 (F): -3.572 0.556 -0.516 -1.652 1.873 -1.171 RESID 90 (D): -0.104 -0.079 1.903 0.294 1.023 -0.216 RESID 91 (E): -2.708 -0.191 1.122 3.440 1.321 0.960 DATA CS_STAT_INFO N RMS: 3.849 ppm Count: 76 Average Difference: 0.369 +/- 3.857 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 84 Average Difference: 0.027 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.498 ppm Count: 69 Average Difference: -0.696 +/- 1.336 ppm DATA CS_STAT_INFO CA RMS: 1.864 ppm Count: 82 Average Difference: -0.517 +/- 1.802 ppm DATA CS_STAT_INFO CB RMS: 1.630 ppm Count: 78 Average Difference: -0.345 +/- 1.604 ppm DATA CS_STAT_INFO HN RMS: 0.726 ppm Count: 76 Average Difference: 0.060 +/- 0.728 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.352 4.352 4.601 -0.249 RESID 8 (P): C 176.467 176.467 175.799 0.668 RESID 8 (P): CA 63.363 63.363 62.487 0.876 RESID 8 (P): CB 32.389 32.389 31.376 1.013 RESID 9 (A): N 124.419 124.419 122.026 2.393 RESID 9 (A): HA 4.407 4.407 4.847 -0.440 RESID 9 (A): C 177.826 177.826 177.099 0.727 RESID 9 (A): CA 52.552 52.552 50.929 1.623 RESID 9 (A): CB 19.854 19.854 20.518 -0.664 RESID 9 (A): H 8.301 8.301 7.292 1.009 RESID 10 (V): N 120.778 120.778 123.328 -2.550 RESID 10 (V): HA 4.159 4.159 4.225 -0.066 RESID 10 (V): C 175.233 175.233 174.201 1.032 RESID 10 (V): CA 62.133 62.133 61.757 0.376 RESID 10 (V): CB 33.820 33.820 33.748 0.071 RESID 10 (V): H 8.095 8.095 9.032 -0.937 RESID 11 (D): N 125.133 125.133 128.297 -3.164 RESID 11 (D): HA 5.032 5.032 5.248 -0.216 RESID 11 (D): C 176.892 176.892 175.315 1.577 RESID 11 (D): CA 54.593 54.593 52.844 1.748 RESID 11 (D): CB 42.662 42.662 42.593 0.069 RESID 11 (D): H 8.285 8.285 8.577 -0.292 RESID 12 (V): N 124.553 124.553 125.432 -0.879 RESID 12 (V): HA 4.125 4.125 4.239 -0.114 RESID 12 (V): C 175.226 175.226 174.405 0.821 RESID 12 (V): CA 62.622 62.622 60.077 2.545 RESID 12 (V): CB 33.328 33.328 35.300 -1.972 RESID 12 (V): H 8.615 8.615 8.529 0.086 RESID 13 (E): N 130.776 130.776 123.619 7.157 RESID 13 (E): HA 5.091 5.091 4.963 0.128 RESID 13 (E): C 175.853 175.853 175.054 0.799 RESID 13 (E): CA 56.269 56.269 55.335 0.934 RESID 13 (E): CB 31.636 31.636 31.983 -0.347 RESID 13 (E): H 8.796 8.796 8.392 0.404 RESID 14 (I): N 128.969 128.969 124.764 4.205 RESID 14 (I): HA 4.373 4.373 4.466 -0.093 RESID 14 (I): C 174.048 174.048 173.908 0.140 RESID 14 (I): CA 58.779 58.779 59.560 -0.781 RESID 14 (I): CB 41.986 41.986 41.551 0.435 RESID 14 (I): H 8.602 8.602 9.065 -0.463 RESID 15 (H): N 124.354 124.354 125.254 -0.900 RESID 15 (H): HA 5.254 5.254 4.649 0.605 RESID 15 (H): C 174.830 174.830 173.591 1.239 RESID 15 (H): CA 54.387 54.387 54.047 0.340 RESID 15 (H): CB 30.504 30.504 31.840 -1.336 RESID 15 (H): H 8.926 8.926 9.018 -0.092 RESID 16 (F): N 117.887 117.887 125.667 -7.780 RESID 16 (F): HA 5.601 5.601 4.938 0.663 RESID 16 (F): CA 51.560 51.560 53.903 -2.343 RESID 16 (F): CB 42.990 42.990 41.328 1.662 RESID 16 (F): H 8.758 8.758 8.878 -0.120 RESID 17 (P): HA 4.759 4.759 4.870 -0.111 RESID 17 (P): C 178.833 178.833 176.133 2.700 RESID 17 (P): CA 63.058 63.058 62.053 1.005 RESID 17 (P): CB 31.960 31.960 32.785 -0.825 RESID 18 (L): N 131.092 131.092 125.702 5.390 RESID 18 (L): HA 3.746 3.746 4.291 -0.545 RESID 18 (L): C 177.657 177.657 176.106 1.551 RESID 18 (L): CA 59.042 59.042 54.476 4.566 RESID 18 (L): CB 43.774 43.774 39.747 4.027 RESID 18 (L): H 9.189 9.189 8.311 0.878 RESID 19 (K): N 113.358 113.358 117.414 -4.056 RESID 19 (K): HA 3.915 3.915 4.381 -0.466 RESID 19 (K): C 179.580 179.580 176.677 2.903 RESID 19 (K): CA 59.475 59.475 56.251 3.224 RESID 19 (K): CB 32.676 32.676 33.481 -0.805 RESID 19 (K): H 8.967 8.967 8.613 0.354 RESID 20 (R): N 113.649 113.649 120.179 -6.530 RESID 20 (R): HA 4.352 4.352 4.489 -0.137 RESID 20 (R): C 179.148 179.148 178.201 0.947 RESID 20 (R): CA 57.803 57.803 57.951 -0.148 RESID 20 (R): CB 31.130 31.130 32.178 -1.048 RESID 20 (R): H 7.118 7.118 7.857 -0.739 RESID 21 (I): N 117.305 117.305 115.419 1.886 RESID 21 (I): HA 4.318 4.318 4.047 0.271 RESID 21 (I): C 175.336 175.336 175.503 -0.167 RESID 21 (I): CA 59.592 59.592 61.611 -2.019 RESID 21 (I): CB 39.017 39.017 36.854 2.163 RESID 21 (I): H 7.752 7.752 7.699 0.053 RESID 22 (A): N 123.637 123.637 120.021 3.616 RESID 22 (A): HA 4.087 4.087 4.327 -0.240 RESID 22 (A): C 177.701 177.701 176.736 0.965 RESID 22 (A): CA 53.390 53.390 52.156 1.234 RESID 22 (A): CB 20.048 20.048 19.235 0.813 RESID 22 (A): H 7.759 7.759 7.700 0.059 RESID 23 (A): N 120.182 120.182 122.563 -2.381 RESID 23 (A): HA 4.285 4.285 4.388 -0.103 RESID 23 (A): C 178.285 178.285 177.477 0.808 RESID 23 (A): CA 52.906 52.906 53.226 -0.320 RESID 23 (A): CB 20.190 20.190 20.081 0.109 RESID 23 (A): H 6.732 6.732 7.827 -1.095 RESID 24 (E): N 119.837 119.837 116.578 3.259 RESID 24 (E): HA 4.165 4.165 4.490 -0.325 RESID 24 (E): C 179.026 179.026 177.413 1.613 RESID 24 (E): CA 59.482 59.482 55.757 3.725 RESID 24 (E): CB 29.977 29.977 30.517 -0.540 RESID 24 (E): H 8.830 8.830 7.820 1.010 RESID 25 (G): N 107.505 107.505 108.301 -0.796 RESID 25 (G): C 176.338 176.338 175.624 0.714 RESID 25 (G): CA 46.077 46.077 46.736 -0.659 RESID 25 (G): H 8.425 8.425 8.782 -0.357 RESID 26 (Y): N 119.505 119.505 122.594 -3.089 RESID 26 (Y): HA 4.256 4.256 3.992 0.264 RESID 26 (Y): C 176.005 176.005 177.400 -1.395 RESID 26 (Y): CA 60.714 60.714 61.851 -1.137 RESID 26 (Y): CB 37.497 37.497 37.894 -0.397 RESID 26 (Y): H 7.262 7.262 8.055 -0.793 RESID 27 (A): N 122.574 122.574 119.215 3.359 RESID 27 (A): HA 3.464 3.464 4.007 -0.543 RESID 27 (A): C 178.550 178.550 179.412 -0.862 RESID 27 (A): CA 54.172 54.172 54.983 -0.811 RESID 27 (A): CB 18.075 18.075 18.052 0.023 RESID 27 (A): H 6.867 6.867 7.888 -1.021 RESID 28 (E): N 114.244 114.244 119.148 -4.904 RESID 28 (E): HA 4.339 4.339 3.862 0.477 RESID 28 (E): CA 55.252 55.252 59.484 -4.232 RESID 28 (E): CB 30.445 30.445 29.608 0.837 RESID 28 (E): H 7.285 7.285 8.087 -0.802 RESID 29 (D): N 120.177 120.177 118.617 1.560 RESID 29 (D): HA 4.457 4.457 4.332 0.125 RESID 29 (D): C 177.771 177.771 179.018 -1.247 RESID 29 (D): CA 54.448 54.448 57.306 -2.858 RESID 29 (D): CB 41.689 41.689 40.942 0.747 RESID 29 (D): H 7.083 7.083 8.335 -1.252 RESID 30 (E): N 129.724 129.724 119.165 10.559 RESID 30 (E): HA 3.962 3.962 4.276 -0.314 RESID 30 (E): C 178.184 178.184 179.085 -0.901 RESID 30 (E): CA 59.356 59.356 58.796 0.560 RESID 30 (E): CB 30.281 30.281 30.261 0.020 RESID 30 (E): H 9.081 9.081 7.714 1.367 RESID 31 (L): N 120.990 120.990 121.160 -0.170 RESID 31 (L): HA 4.159 4.159 4.118 0.041 RESID 31 (L): C 180.910 180.910 179.433 1.477 RESID 31 (L): CA 59.080 59.080 58.056 1.024 RESID 31 (L): CB 41.682 41.682 42.302 -0.620 RESID 31 (L): H 8.323 8.323 7.959 0.364 RESID 32 (L): N 116.856 116.856 119.346 -2.490 RESID 32 (L): HA 3.952 3.952 4.392 -0.440 RESID 32 (L): C 179.086 179.086 179.312 -0.226 RESID 32 (L): CA 58.018 58.018 57.465 0.553 RESID 32 (L): CB 40.951 40.951 41.030 -0.079 RESID 32 (L): H 7.225 7.225 8.554 -1.329 RESID 33 (L): N 117.769 117.769 121.855 -4.086 RESID 33 (L): HA 3.922 3.922 3.901 0.021 RESID 33 (L): C 181.207 181.207 177.853 3.354 RESID 33 (L): CA 58.810 58.810 58.470 0.340 RESID 33 (L): CB 42.112 42.112 41.621 0.491 RESID 33 (L): H 6.943 6.943 8.289 -1.345 RESID 34 (N): N 118.848 118.848 115.879 2.969 RESID 34 (N): HA 4.536 4.536 4.363 0.173 RESID 34 (N): C 178.881 178.881 178.013 0.868 RESID 34 (N): CA 56.303 56.303 56.282 0.021 RESID 34 (N): CB 38.580 38.580 38.646 -0.066 RESID 34 (N): H 8.320 8.320 7.991 0.329 RESID 35 (Q): N 118.808 118.808 119.223 -0.415 RESID 35 (Q): HA 4.347 4.347 4.057 0.290 RESID 35 (Q): C 177.483 177.483 178.219 -0.736 RESID 35 (Q): CA 57.275 57.275 58.954 -1.679 RESID 35 (Q): CB 29.878 29.878 28.889 0.989 RESID 35 (Q): H 8.053 8.053 8.690 -0.637 RESID 36 (M): N 116.334 116.334 118.334 -2.000 RESID 36 (M): HA 4.718 4.718 4.382 0.336 RESID 36 (M): C 177.424 177.424 178.794 -1.370 RESID 36 (M): CA 54.879 54.879 57.035 -2.156 RESID 36 (M): CB 31.263 31.263 31.386 -0.123 RESID 36 (M): H 7.596 7.596 8.008 -0.412 RESID 37 (G): N 106.238 106.238 106.152 0.086 RESID 37 (G): C 175.666 175.666 175.168 0.498 RESID 37 (G): CA 47.573 47.573 46.632 0.942 RESID 37 (G): H 7.827 7.827 7.934 -0.107 RESID 38 (K): N 120.688 120.688 120.903 -0.215 RESID 38 (K): HA 4.413 4.413 4.121 0.292 RESID 38 (K): C 176.395 176.395 179.072 -2.677 RESID 38 (K): CA 56.332 56.332 58.545 -2.213 RESID 38 (K): CB 32.091 32.091 32.626 -0.535 RESID 38 (K): H 8.543 8.543 7.638 0.905 RESID 39 (V): N 123.143 123.143 113.859 9.284 RESID 39 (V): HA 4.077 4.077 3.791 0.286 RESID 39 (V): CA 62.829 62.829 65.061 -2.232 RESID 39 (V): CB 33.710 33.710 32.272 1.438 RESID 39 (V): H 7.711 7.711 8.192 -0.481 RESID 40 (N): N 125.464 125.464 115.206 10.258 RESID 40 (N): HA 4.783 4.783 4.822 -0.039 RESID 40 (N): C 174.870 174.870 175.506 -0.636 RESID 40 (N): CA 53.494 53.494 54.620 -1.125 RESID 40 (N): CB 40.393 40.393 39.959 0.434 RESID 40 (N): H 8.692 8.692 8.306 0.386 RESID 41 (D): N 116.195 116.195 117.969 -1.774 RESID 41 (D): HA 5.133 5.133 4.439 0.694 RESID 41 (D): C 177.048 177.048 177.331 -0.283 RESID 41 (D): CA 56.422 56.422 57.145 -0.723 RESID 41 (D): CB 43.353 43.353 39.833 3.520 RESID 41 (D): H 8.403 8.403 8.871 -0.468 RESID 42 (T): N 111.139 111.139 113.103 -1.964 RESID 42 (T): HA 4.646 4.646 4.625 0.021 RESID 42 (T): CA 57.844 57.844 64.572 -6.728 RESID 42 (T): CB 70.269 70.269 67.865 2.404 RESID 42 (T): H 7.532 7.532 8.391 -0.859 RESID 43 (P): HA 4.534 4.534 4.658 -0.124 RESID 43 (P): C 175.550 175.550 175.968 -0.418 RESID 43 (P): CA 63.124 63.124 62.754 0.370 RESID 43 (P): CB 34.450 34.450 30.665 3.785 RESID 44 (E): N 121.809 121.809 124.255 -2.446 RESID 44 (E): HA 4.138 4.138 4.454 -0.316 RESID 44 (E): C 176.266 176.266 175.954 0.312 RESID 44 (E): CA 58.583 58.583 55.902 2.681 RESID 44 (E): CB 30.878 30.878 30.840 0.038 RESID 44 (E): H 8.515 8.515 8.353 0.162 RESID 45 (E): N 122.167 122.167 118.765 3.402 RESID 45 (E): HA 4.352 4.352 4.566 -0.214 RESID 45 (E): C 175.468 175.468 176.361 -0.893 RESID 45 (E): CA 54.805 54.805 56.946 -2.141 RESID 45 (E): CB 32.425 32.425 31.553 0.872 RESID 45 (E): H 8.406 8.406 8.625 -0.219 RESID 46 (E): N 123.100 123.100 120.163 2.937 RESID 46 (E): HA 3.748 3.748 4.588 -0.840 RESID 46 (E): C 177.108 177.108 174.919 2.189 RESID 46 (E): CA 57.786 57.786 55.922 1.864 RESID 46 (E): CB 28.617 28.617 30.321 -1.704 RESID 46 (E): H 8.729 8.729 8.264 0.465 RESID 47 (G): N 102.684 102.684 109.275 -6.591 RESID 47 (G): C 174.278 174.278 172.878 1.400 RESID 47 (G): CA 45.972 45.972 46.292 -0.320 RESID 47 (G): H 8.513 8.513 9.102 -0.589 RESID 48 (M): N 120.460 120.460 122.030 -1.570 RESID 48 (M): HA 5.004 5.004 4.998 0.006 RESID 48 (M): CA 53.307 53.307 52.094 1.212 RESID 48 (M): CB 35.537 35.537 34.617 0.920 RESID 48 (M): H 8.056 8.056 8.179 -0.123 RESID 50 (L): HA 4.151 4.151 4.007 0.144 RESID 50 (L): C 179.381 179.381 178.991 0.390 RESID 50 (L): CA 59.884 59.884 58.420 1.464 RESID 50 (L): CB 40.795 40.795 40.900 -0.105 RESID 51 (R): N 113.058 113.058 119.009 -5.951 RESID 51 (R): HA 3.826 3.826 3.825 0.001 RESID 51 (R): C 178.376 178.376 177.994 0.382 RESID 51 (R): CA 61.473 61.473 59.171 2.302 RESID 51 (R): CB 31.095 31.095 28.773 2.321 RESID 51 (R): H 8.076 8.076 7.507 0.569 RESID 52 (A): N 118.144 118.144 123.092 -4.948 RESID 52 (A): HA 4.090 4.090 4.006 0.084 RESID 52 (A): C 180.673 180.673 179.613 1.060 RESID 52 (A): CA 54.971 54.971 55.076 -0.105 RESID 52 (A): CB 18.918 18.918 18.549 0.369 RESID 52 (A): H 7.095 7.095 7.653 -0.558 RESID 53 (W): N 121.809 121.809 116.890 4.919 RESID 53 (W): HA 4.309 4.309 4.561 -0.252 RESID 53 (W): CA 62.932 62.932 58.375 4.557 RESID 53 (W): CB 28.512 28.512 28.913 -0.401 RESID 53 (W): H 8.608 8.608 7.849 0.759 RESID 54 (V): N 120.508 120.508 122.268 -1.760 RESID 54 (V): HA 2.844 2.844 2.896 -0.052 RESID 54 (V): C 177.917 177.917 178.260 -0.343 RESID 54 (V): CA 67.434 67.434 65.957 1.477 RESID 54 (V): CB 31.517 31.517 30.959 0.558 RESID 54 (V): H 8.352 8.352 7.299 1.053 RESID 55 (I): N 118.131 118.131 119.327 -1.196 RESID 55 (I): HA 3.327 3.327 3.297 0.030 RESID 55 (I): CA 66.790 66.790 65.010 1.780 RESID 55 (I): CB 39.269 39.269 37.385 1.884 RESID 55 (I): H 7.574 7.574 7.801 -0.227 RESID 56 (K): N 120.517 120.517 121.766 -1.249 RESID 56 (K): HA 4.052 4.052 3.937 0.115 RESID 56 (K): C 179.574 179.574 178.619 0.955 RESID 56 (K): CA 60.575 60.575 60.105 0.470 RESID 56 (K): CB 33.131 33.131 32.321 0.810 RESID 56 (K): H 8.354 8.354 8.244 0.110 RESID 57 (C): N 116.239 116.239 116.023 0.216 RESID 57 (C): HA 3.914 3.914 4.138 -0.224 RESID 57 (C): C 178.985 178.985 176.554 2.431 RESID 57 (C): CA 63.432 63.432 62.843 0.589 RESID 57 (C): CB 27.589 27.589 26.967 0.622 RESID 57 (C): H 8.501 8.501 8.323 0.178 RESID 58 (A): N 123.819 123.819 124.417 -0.598 RESID 58 (A): HA 4.035 4.035 4.480 -0.445 RESID 58 (A): C 177.753 177.753 178.757 -1.004 RESID 58 (A): CA 56.077 56.077 55.523 0.554 RESID 58 (A): CB 18.229 18.229 18.104 0.125 RESID 58 (A): H 8.605 8.605 8.044 0.561 RESID 59 (H): N 115.595 115.595 115.859 -0.264 RESID 59 (H): HA 3.515 3.515 4.173 -0.658 RESID 59 (H): C 177.271 177.271 177.255 0.016 RESID 59 (H): CA 60.700 60.700 58.576 2.124 RESID 59 (H): CB 27.791 27.791 29.599 -1.808 RESID 59 (H): H 8.132 8.132 8.460 -0.328 RESID 60 (E): N 117.847 117.847 120.275 -2.428 RESID 60 (E): HA 3.774 3.774 3.826 -0.052 RESID 60 (E): C 179.157 179.157 178.402 0.755 RESID 60 (E): CA 59.774 59.774 58.842 0.932 RESID 60 (E): CB 29.897 29.897 29.026 0.871 RESID 60 (E): H 8.623 8.623 7.851 0.772 RESID 61 (A): N 122.193 122.193 120.709 1.484 RESID 61 (A): HA 4.063 4.063 4.044 0.019 RESID 61 (A): CA 55.334 55.334 54.439 0.895 RESID 61 (A): CB 18.359 18.359 18.525 -0.166 RESID 61 (A): H 7.891 7.891 7.788 0.103 RESID 62 (L): N 120.135 120.135 118.801 1.334 RESID 62 (L): HA 3.961 3.961 4.039 -0.078 RESID 62 (L): C 178.813 178.813 178.191 0.622 RESID 62 (L): CA 56.519 56.519 55.646 0.873 RESID 62 (L): CB 42.684 42.684 41.622 1.062 RESID 62 (L): H 7.080 7.080 7.277 -0.197 RESID 63 (E): N 118.288 118.288 119.030 -0.742 RESID 63 (E): HA 3.706 3.706 3.971 -0.265 RESID 63 (E): C 179.261 179.261 177.689 1.572 RESID 63 (E): CA 59.196 59.196 58.682 0.514 RESID 63 (E): CB 30.065 30.065 29.396 0.669 RESID 63 (E): H 7.594 7.594 7.970 -0.376 RESID 64 (K): N 116.167 116.167 118.858 -2.691 RESID 64 (K): HA 4.077 4.077 4.070 0.007 RESID 64 (K): C 177.763 177.763 176.818 0.945 RESID 64 (K): H 7.342 7.342 7.667 -0.325 RESID 65 (N): N 113.899 113.899 116.169 -2.270 RESID 65 (N): HA 4.955 4.955 4.982 -0.027 RESID 65 (N): CA 50.853 50.853 50.286 0.567 RESID 65 (N): CB 39.463 39.463 39.698 -0.235 RESID 65 (N): H 7.480 7.480 7.710 -0.230 RESID 66 (P): HA 4.595 4.595 4.775 -0.180 RESID 66 (P): C 177.769 177.769 175.398 2.371 RESID 66 (P): CA 64.477 64.477 62.344 2.133 RESID 66 (P): CB 32.840 32.840 30.385 2.455 RESID 67 (K): N 115.189 115.189 121.704 -6.515 RESID 67 (K): HA 4.264 4.264 4.462 -0.198 RESID 67 (K): C 178.271 178.271 174.181 4.090 RESID 67 (K): CA 55.906 55.906 55.317 0.589 RESID 67 (K): CB 33.131 33.131 36.318 -3.187 RESID 67 (K): H 7.611 7.611 7.622 -0.011 RESID 68 (I): N 118.905 118.905 122.917 -4.012 RESID 68 (I): HA 4.170 4.170 5.255 -1.085 RESID 68 (I): C 177.006 177.006 174.600 2.406 RESID 68 (I): CA 63.373 63.373 59.810 3.563 RESID 68 (I): CB 39.916 39.916 39.309 0.607 RESID 68 (I): H 7.662 7.662 8.452 -0.790 RESID 69 (R): N 119.690 119.690 130.329 -10.639 RESID 69 (R): HA 4.956 4.956 4.691 0.265 RESID 69 (R): C 175.294 175.294 173.752 1.542 RESID 69 (R): CA 54.493 54.493 54.686 -0.193 RESID 69 (R): CB 31.487 31.487 34.427 -2.940 RESID 69 (R): H 9.018 9.018 9.229 -0.211 RESID 70 (E): N 116.461 116.461 123.630 -7.169 RESID 70 (E): HA 4.961 4.961 4.754 0.207 RESID 70 (E): C 174.398 174.398 174.639 -0.241 RESID 70 (E): CA 54.537 54.537 54.424 0.113 RESID 70 (E): CB 32.850 32.850 32.602 0.248 RESID 70 (E): H 7.565 7.565 8.507 -0.942 RESID 71 (V): N 116.838 116.838 118.943 -2.105 RESID 71 (V): HA 4.461 4.461 4.314 0.147 RESID 71 (V): CA 61.024 61.024 60.432 0.592 RESID 71 (V): CB 35.777 35.777 36.829 -1.052 RESID 71 (V): H 8.946 8.946 8.405 0.541 RESID 72 (Y): N 125.566 125.566 120.911 4.655 RESID 72 (Y): HA 5.433 5.433 4.874 0.559 RESID 72 (Y): C 176.183 176.183 173.698 2.485 RESID 72 (Y): CA 57.950 57.950 55.276 2.674 RESID 72 (Y): CB 40.213 40.213 39.487 0.726 RESID 72 (Y): H 8.689 8.689 8.125 0.564 RESID 73 (L): N 122.757 122.757 125.121 -2.364 RESID 73 (L): HA 5.020 5.020 4.755 0.265 RESID 73 (L): C 176.134 176.134 175.637 0.497 RESID 73 (L): CA 53.708 53.708 53.872 -0.164 RESID 73 (L): CB 46.349 46.349 45.496 0.853 RESID 73 (L): H 9.202 9.202 8.956 0.246 RESID 74 (K): N 124.941 124.941 125.830 -0.889 RESID 74 (K): HA 5.336 5.336 5.101 0.235 RESID 74 (K): CA 53.473 53.473 52.714 0.759 RESID 74 (K): CB 34.986 34.986 34.640 0.346 RESID 74 (K): H 9.205 9.205 8.645 0.560 RESID 75 (P): HA 3.959 3.959 2.977 0.982 RESID 75 (P): C 176.549 176.549 176.890 -0.341 RESID 75 (P): CA 63.450 63.450 62.881 0.569 RESID 75 (P): CB 32.618 32.618 31.914 0.704 RESID 76 (R): N 122.429 122.429 124.261 -1.832 RESID 76 (R): HA 4.408 4.408 4.250 0.158 RESID 76 (R): C 178.244 178.244 174.888 3.356 RESID 76 (R): CA 56.823 56.823 55.089 1.734 RESID 76 (R): CB 32.455 32.455 27.799 4.656 RESID 76 (R): H 10.063 10.063 7.997 2.066 RESID 77 (A): N 127.287 127.287 122.525 4.762 RESID 77 (A): HA 4.141 4.141 4.811 -0.670 RESID 77 (A): C 179.691 179.691 177.015 2.676 RESID 77 (A): CA 54.868 54.868 50.257 4.611 RESID 77 (A): CB 19.502 19.502 21.028 -1.526 RESID 77 (A): H 9.710 9.710 7.619 2.091 RESID 78 (V): N 118.326 118.326 116.819 1.507 RESID 78 (V): HA 4.021 4.021 4.152 -0.131 RESID 78 (V): CA 63.481 63.481 63.567 -0.086 RESID 78 (V): CB 32.599 32.599 32.665 -0.066 RESID 78 (V): H 7.954 7.954 8.119 -0.165 RESID 79 (K): N 125.429 125.429 120.939 4.490 RESID 79 (K): CA 59.788 59.788 55.352 4.436 RESID 79 (K): H 8.695 8.695 8.284 0.411 RESID 80 (N): HA 4.790 4.790 4.939 -0.149 RESID 80 (N): C 175.317 175.317 175.488 -0.171 RESID 80 (N): CA 53.704 53.704 53.567 0.137 RESID 80 (N): CB 38.854 38.854 39.547 -0.693 RESID 81 (S): N 113.408 113.408 120.717 -7.309 RESID 81 (S): HA 4.408 4.408 4.705 -0.297 RESID 81 (S): CA 59.296 59.296 57.049 2.247 RESID 81 (S): CB 64.171 64.171 64.833 -0.662 RESID 81 (S): H 7.715 7.715 9.687 -1.972 RESID 82 (S): N 117.894 117.894 118.193 -0.299 RESID 82 (S): HA 4.541 4.541 4.599 -0.058 RESID 82 (S): C 174.196 174.196 172.855 1.341 RESID 82 (S): CA 58.767 58.767 57.749 1.018 RESID 82 (S): CB 64.382 64.382 61.510 2.872 RESID 82 (S): H 8.472 8.472 8.744 -0.272 RESID 83 (V): N 122.430 122.430 124.563 -2.133 RESID 83 (V): HA 4.401 4.401 4.896 -0.495 RESID 83 (V): C 174.614 174.614 174.057 0.557 RESID 83 (V): CA 62.532 62.532 59.893 2.639 RESID 83 (V): CB 34.388 34.388 33.716 0.672 RESID 83 (V): H 7.686 7.686 7.932 -0.246 RESID 84 (Q): N 123.141 123.141 126.727 -3.586 RESID 84 (Q): HA 4.787 4.787 5.134 -0.347 RESID 84 (Q): C 174.077 174.077 173.871 0.206 RESID 84 (Q): CA 55.073 55.073 53.823 1.250 RESID 84 (Q): CB 32.723 32.723 32.643 0.080 RESID 84 (Q): H 8.287 8.287 9.149 -0.862 RESID 85 (F): N 121.281 121.281 120.797 0.484 RESID 85 (F): HA 5.288 5.288 4.974 0.314 RESID 85 (F): C 175.063 175.063 174.937 0.126 RESID 85 (F): CA 57.435 57.435 56.555 0.880 RESID 85 (F): CB 41.208 41.208 43.223 -2.015 RESID 85 (F): H 9.241 9.241 9.727 -0.486 RESID 86 (H): N 125.300 125.300 121.881 3.419 RESID 86 (H): HA 4.747 4.747 5.008 -0.261 RESID 86 (H): C 172.315 172.315 173.398 -1.083 RESID 86 (H): CA 52.353 52.353 55.222 -2.869 RESID 86 (H): CB 30.085 30.085 32.241 -2.156 RESID 86 (H): H 9.340 9.340 8.756 0.584 RESID 87 (V): N 127.396 127.396 128.706 -1.310 RESID 87 (V): HA 4.223 4.223 5.348 -1.125 RESID 87 (V): C 173.887 173.887 173.252 0.635 RESID 87 (V): CA 61.138 61.138 58.715 2.422 RESID 87 (V): CB 31.976 31.976 35.955 -3.979 RESID 87 (V): H 8.722 8.722 9.073 -0.351 RESID 88 (I): N 127.814 127.814 130.162 -2.348 RESID 88 (I): HA 3.785 3.785 4.079 -0.294 RESID 88 (I): C 174.542 174.542 174.771 -0.229 RESID 88 (I): CA 60.420 60.420 59.701 0.719 RESID 88 (I): CB 41.068 41.068 38.248 2.820 RESID 88 (I): H 8.605 8.605 8.674 -0.069 RESID 89 (F): N 125.156 125.156 128.578 -3.422 RESID 89 (F): HA 5.681 5.681 5.281 0.400 RESID 89 (F): C 175.138 175.138 175.472 -0.334 RESID 89 (F): CA 53.319 53.319 55.059 -1.740 RESID 89 (F): CB 39.410 39.410 38.355 1.055 RESID 89 (F): H 7.872 7.872 8.523 -0.651 RESID 90 (D): N 125.113 125.113 126.352 -1.239 RESID 90 (D): HA 4.811 4.811 4.918 -0.107 RESID 90 (D): C 176.988 176.988 175.379 1.609 RESID 90 (D): CA 54.501 54.501 53.592 0.909 RESID 90 (D): CB 42.286 42.286 41.645 0.641 RESID 90 (D): H 8.740 8.740 8.450 0.290 RESID 91 (E): N 124.589 124.589 127.041 -2.452 RESID 91 (E): HA 4.374 4.374 4.619 -0.245 RESID 91 (E): C 175.801 175.801 175.620 0.181 RESID 91 (E): CA 57.471 57.471 54.219 3.252 RESID 91 (E): CB 31.192 31.192 30.377 0.815 RESID 91 (E): H 9.028 9.028 8.154 0.874 N HA C CA CB H RESID 9 (A): 2.393 -0.440 0.727 1.623 -0.664 1.009 RESID 10 (V): -2.550 -0.066 1.032 0.376 0.071 -0.937 RESID 11 (D): -3.164 -0.216 1.577 1.748 0.069 -0.292 RESID 12 (V): -0.879 -0.114 0.821 2.545 -1.972 0.086 RESID 13 (E): 7.157 0.128 0.799 0.934 -0.347 0.404 RESID 14 (I): 4.205 -0.093 0.140 -0.781 0.435 -0.463 RESID 15 (H): -0.900 0.605 1.239 0.340 -1.336 -0.092 RESID 16 (F): -7.780 0.663 ----- -2.343 1.662 -0.120 RESID 17 (P): ----- -0.111 2.700 1.005 -0.825 ----- RESID 18 (L): 5.390 -0.545 1.551 4.566 4.027 0.878 RESID 19 (K): -4.056 -0.466 2.903 3.224 -0.805 0.354 RESID 20 (R): -6.530 -0.137 0.947 -0.148 -1.048 -0.739 RESID 21 (I): 1.886 0.271 -0.167 -2.019 2.163 0.053 RESID 22 (A): 3.616 -0.240 0.965 1.234 0.813 0.059 RESID 23 (A): -2.381 -0.103 0.808 -0.320 0.109 -1.095 RESID 24 (E): 3.259 -0.325 1.613 3.725 -0.540 1.010 RESID 25 (G): -0.796 ----- 0.714 -0.659 ----- -0.357 RESID 26 (Y): -3.089 0.264 -1.395 -1.137 -0.397 -0.793 RESID 27 (A): 3.359 -0.543 -0.862 -0.811 0.023 -1.021 RESID 28 (E): -4.904 0.477 ----- -4.232 0.837 -0.802 RESID 29 (D): 1.560 0.125 -1.247 -2.858 0.747 -1.252 RESID 30 (E): 10.559 -0.314 -0.901 0.560 0.020 1.367 RESID 31 (L): -0.170 0.041 1.477 1.024 -0.620 0.364 RESID 32 (L): -2.490 -0.440 -0.226 0.553 -0.079 -1.329 RESID 33 (L): -4.086 0.021 3.354 0.340 0.491 -1.345 RESID 34 (N): 2.969 0.173 0.868 0.021 -0.066 0.329 RESID 35 (Q): -0.415 0.290 -0.736 -1.679 0.989 -0.637 RESID 36 (M): -2.000 0.336 -1.370 -2.156 -0.123 -0.412 RESID 37 (G): 0.086 ----- 0.498 0.942 ----- -0.107 RESID 38 (K): -0.215 0.292 -2.677 -2.213 -0.535 0.905 RESID 39 (V): 9.284 0.286 ----- -2.232 1.438 -0.481 RESID 40 (N): 10.258 -0.039 -0.636 -1.125 0.434 0.386 RESID 41 (D): -1.774 0.694 -0.283 -0.723 3.520 -0.468 RESID 42 (T): -1.964 0.021 ----- -6.728 2.404 -0.859 RESID 43 (P): ----- -0.124 -0.418 0.370 3.785 ----- RESID 44 (E): -2.446 -0.316 0.312 2.681 0.038 0.162 RESID 45 (E): 3.402 -0.214 -0.893 -2.141 0.872 -0.219 RESID 46 (E): 2.937 -0.840 2.189 1.864 -1.704 0.465 RESID 47 (G): -6.591 ----- 1.400 -0.320 ----- -0.589 RESID 48 (M): -1.570 0.006 ----- 1.212 0.920 -0.123 RESID 50 (L): ----- 0.144 0.390 1.464 -0.105 ----- RESID 51 (R): -5.951 0.001 0.382 2.302 2.321 0.569 RESID 52 (A): -4.948 0.084 1.060 -0.105 0.369 -0.558 RESID 53 (W): 4.919 -0.252 ----- 4.557 -0.401 0.759 RESID 54 (V): -1.760 -0.052 -0.343 1.477 0.558 1.053 RESID 55 (I): -1.196 0.030 ----- 1.780 1.884 -0.227 RESID 56 (K): -1.249 0.115 0.955 0.470 0.810 0.110 RESID 57 (C): 0.216 -0.224 2.431 0.589 0.622 0.178 RESID 58 (A): -0.598 -0.445 -1.004 0.554 0.125 0.561 RESID 59 (H): -0.264 -0.658 0.016 2.124 -1.808 -0.328 RESID 60 (E): -2.428 -0.052 0.755 0.932 0.871 0.772 RESID 61 (A): 1.484 0.019 ----- 0.895 -0.166 0.103 RESID 62 (L): 1.334 -0.078 0.622 0.873 1.062 -0.197 RESID 63 (E): -0.742 -0.265 1.572 0.514 0.669 -0.376 RESID 64 (K): -2.691 0.007 0.945 ----- ----- -0.325 RESID 65 (N): -2.270 -0.027 ----- 0.567 -0.235 -0.230 RESID 66 (P): ----- -0.180 2.371 2.133 2.455 ----- RESID 67 (K): -6.515 -0.198 4.090 0.589 -3.187 -0.011 RESID 68 (I): -4.012 -1.085 2.406 3.563 0.607 -0.790 RESID 69 (R): -10.639 0.265 1.542 -0.193 -2.940 -0.211 RESID 70 (E): -7.169 0.207 -0.241 0.113 0.248 -0.942 RESID 71 (V): -2.105 0.147 ----- 0.592 -1.052 0.541 RESID 72 (Y): 4.655 0.559 2.485 2.674 0.726 0.564 RESID 73 (L): -2.364 0.265 0.497 -0.164 0.853 0.246 RESID 74 (K): -0.889 0.235 ----- 0.759 0.346 0.560 RESID 75 (P): ----- 0.982 -0.341 0.569 0.704 ----- RESID 76 (R): -1.832 0.158 3.356 1.734 4.656 2.066 RESID 77 (A): 4.762 -0.670 2.676 4.611 -1.526 2.091 RESID 78 (V): 1.507 -0.131 ----- -0.086 -0.066 -0.165 RESID 79 (K): 4.490 ----- ----- 4.436 ----- 0.411 RESID 80 (N): ----- -0.149 -0.171 0.137 -0.693 ----- RESID 81 (S): -7.309 -0.297 ----- 2.247 -0.662 -1.972 RESID 82 (S): -0.299 -0.058 1.341 1.018 2.872 -0.272 RESID 83 (V): -2.133 -0.495 0.557 2.639 0.672 -0.246 RESID 84 (Q): -3.586 -0.347 0.206 1.250 0.080 -0.862 RESID 85 (F): 0.484 0.314 0.126 0.880 -2.015 -0.486 RESID 86 (H): 3.419 -0.261 -1.083 -2.869 -2.156 0.584 RESID 87 (V): -1.310 -1.125 0.635 2.422 -3.979 -0.351 RESID 88 (I): -2.348 -0.294 -0.229 0.719 2.820 -0.069 RESID 89 (F): -3.422 0.400 -0.334 -1.740 1.055 -0.651 RESID 90 (D): -1.239 -0.107 1.609 0.909 0.641 0.290 RESID 91 (E): -2.452 -0.245 0.181 3.252 0.815 0.874 DATA CS_STAT_INFO N RMS: 4.083 ppm Count: 76 Average Difference: 0.591 +/- 4.067 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 84 Average Difference: 0.057 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.446 ppm Count: 69 Average Difference: -0.680 +/- 1.286 ppm DATA CS_STAT_INFO CA RMS: 2.039 ppm Count: 82 Average Difference: -0.589 +/- 1.964 ppm DATA CS_STAT_INFO CB RMS: 1.561 ppm Count: 78 Average Difference: -0.303 +/- 1.541 ppm DATA CS_STAT_INFO HN RMS: 0.735 ppm Count: 76 Average Difference: 0.048 +/- 0.738 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.352 4.352 4.399 -0.047 RESID 8 (P): C 176.467 176.467 176.260 0.207 RESID 8 (P): CA 63.363 63.363 62.983 0.380 RESID 8 (P): CB 32.389 32.389 30.716 1.673 RESID 9 (A): N 124.419 124.419 125.142 -0.723 RESID 9 (A): HA 4.407 4.407 4.159 0.248 RESID 9 (A): C 177.826 177.826 175.865 1.961 RESID 9 (A): CA 52.552 52.552 52.426 0.126 RESID 9 (A): CB 19.854 19.854 18.923 0.931 RESID 9 (A): H 8.301 8.301 7.972 0.329 RESID 10 (V): N 120.778 120.778 123.643 -2.865 RESID 10 (V): HA 4.159 4.159 4.264 -0.105 RESID 10 (V): C 175.233 175.233 174.161 1.072 RESID 10 (V): CA 62.133 62.133 61.859 0.274 RESID 10 (V): CB 33.820 33.820 35.541 -1.720 RESID 10 (V): H 8.095 8.095 8.733 -0.638 RESID 11 (D): N 125.133 125.133 126.375 -1.242 RESID 11 (D): HA 5.032 5.032 5.378 -0.346 RESID 11 (D): C 176.892 176.892 175.211 1.681 RESID 11 (D): CA 54.593 54.593 52.197 2.396 RESID 11 (D): CB 42.662 42.662 42.809 -0.147 RESID 11 (D): H 8.285 8.285 8.432 -0.147 RESID 12 (V): N 124.553 124.553 120.338 4.215 RESID 12 (V): HA 4.125 4.125 4.291 -0.166 RESID 12 (V): C 175.226 175.226 174.218 1.008 RESID 12 (V): CA 62.622 62.622 60.374 2.248 RESID 12 (V): CB 33.328 33.328 35.473 -2.145 RESID 12 (V): H 8.615 8.615 8.503 0.112 RESID 13 (E): N 130.776 130.776 123.659 7.117 RESID 13 (E): HA 5.091 5.091 5.202 -0.111 RESID 13 (E): C 175.853 175.853 175.123 0.730 RESID 13 (E): CA 56.269 56.269 55.312 0.957 RESID 13 (E): CB 31.636 31.636 31.942 -0.305 RESID 13 (E): H 8.796 8.796 8.431 0.365 RESID 14 (I): N 128.969 128.969 123.066 5.903 RESID 14 (I): HA 4.373 4.373 4.756 -0.383 RESID 14 (I): C 174.048 174.048 174.027 0.021 RESID 14 (I): CA 58.779 58.779 59.659 -0.880 RESID 14 (I): CB 41.986 41.986 40.921 1.065 RESID 14 (I): H 8.602 8.602 9.089 -0.487 RESID 15 (H): N 124.354 124.354 125.041 -0.687 RESID 15 (H): HA 5.254 5.254 4.940 0.314 RESID 15 (H): C 174.830 174.830 173.940 0.890 RESID 15 (H): CA 54.387 54.387 53.638 0.749 RESID 15 (H): CB 30.504 30.504 32.107 -1.603 RESID 15 (H): H 8.926 8.926 9.972 -1.046 RESID 16 (F): N 117.887 117.887 126.261 -8.374 RESID 16 (F): HA 5.601 5.601 4.971 0.630 RESID 16 (F): CA 51.560 51.560 53.560 -2.000 RESID 16 (F): CB 42.990 42.990 40.946 2.045 RESID 16 (F): H 8.758 8.758 9.353 -0.595 RESID 17 (P): HA 4.759 4.759 4.966 -0.207 RESID 17 (P): C 178.833 178.833 176.646 2.187 RESID 17 (P): CA 63.058 63.058 61.925 1.133 RESID 17 (P): CB 31.960 31.960 33.263 -1.303 RESID 18 (L): N 131.092 131.092 121.423 9.669 RESID 18 (L): HA 3.746 3.746 4.140 -0.394 RESID 18 (L): C 177.657 177.657 176.702 0.955 RESID 18 (L): CA 59.042 59.042 56.243 2.799 RESID 18 (L): CB 43.774 43.774 41.728 2.046 RESID 18 (L): H 9.189 9.189 8.752 0.437 RESID 19 (K): N 113.358 113.358 114.273 -0.915 RESID 19 (K): HA 3.915 3.915 4.327 -0.412 RESID 19 (K): C 179.580 179.580 177.025 2.555 RESID 19 (K): CA 59.475 59.475 56.347 3.128 RESID 19 (K): CB 32.676 32.676 32.311 0.365 RESID 19 (K): H 8.967 8.967 7.804 1.163 RESID 20 (R): N 113.649 113.649 118.757 -5.108 RESID 20 (R): HA 4.352 4.352 4.536 -0.184 RESID 20 (R): C 179.148 179.148 178.179 0.969 RESID 20 (R): CA 57.803 57.803 56.368 1.435 RESID 20 (R): CB 31.130 31.130 31.687 -0.557 RESID 20 (R): H 7.118 7.118 8.012 -0.894 RESID 21 (I): N 117.305 117.305 116.783 0.522 RESID 21 (I): HA 4.318 4.318 3.985 0.333 RESID 21 (I): C 175.336 175.336 175.438 -0.102 RESID 21 (I): CA 59.592 59.592 61.565 -1.973 RESID 21 (I): CB 39.017 39.017 36.804 2.213 RESID 21 (I): H 7.752 7.752 7.755 -0.003 RESID 22 (A): N 123.637 123.637 119.195 4.442 RESID 22 (A): HA 4.087 4.087 4.359 -0.272 RESID 22 (A): C 177.701 177.701 176.641 1.060 RESID 22 (A): CA 53.390 53.390 51.313 2.076 RESID 22 (A): CB 20.048 20.048 19.544 0.504 RESID 22 (A): H 7.759 7.759 7.858 -0.099 RESID 23 (A): N 120.182 120.182 122.646 -2.464 RESID 23 (A): HA 4.285 4.285 4.339 -0.054 RESID 23 (A): C 178.285 178.285 177.505 0.780 RESID 23 (A): CA 52.906 52.906 53.529 -0.623 RESID 23 (A): CB 20.190 20.190 20.867 -0.677 RESID 23 (A): H 6.732 6.732 8.064 -1.332 RESID 24 (E): N 119.837 119.837 115.284 4.553 RESID 24 (E): HA 4.165 4.165 4.349 -0.184 RESID 24 (E): C 179.026 179.026 176.899 2.127 RESID 24 (E): CA 59.482 59.482 56.365 3.117 RESID 24 (E): CB 29.977 29.977 30.694 -0.717 RESID 24 (E): H 8.830 8.830 7.670 1.160 RESID 25 (G): N 107.505 107.505 109.506 -2.001 RESID 25 (G): C 176.338 176.338 175.549 0.789 RESID 25 (G): CA 46.077 46.077 46.546 -0.469 RESID 25 (G): H 8.425 8.425 8.436 -0.011 RESID 26 (Y): N 119.505 119.505 122.111 -2.606 RESID 26 (Y): HA 4.256 4.256 3.984 0.272 RESID 26 (Y): C 176.005 176.005 177.824 -1.819 RESID 26 (Y): CA 60.714 60.714 61.193 -0.479 RESID 26 (Y): CB 37.497 37.497 37.952 -0.455 RESID 26 (Y): H 7.262 7.262 7.869 -0.607 RESID 27 (A): N 122.574 122.574 119.117 3.457 RESID 27 (A): HA 3.464 3.464 3.858 -0.394 RESID 27 (A): C 178.550 178.550 178.877 -0.327 RESID 27 (A): CA 54.172 54.172 55.039 -0.867 RESID 27 (A): CB 18.075 18.075 18.008 0.067 RESID 27 (A): H 6.867 6.867 7.881 -1.014 RESID 28 (E): N 114.244 114.244 119.362 -5.118 RESID 28 (E): HA 4.339 4.339 3.737 0.602 RESID 28 (E): CA 55.252 55.252 59.500 -4.248 RESID 28 (E): CB 30.445 30.445 29.399 1.046 RESID 28 (E): H 7.285 7.285 8.159 -0.874 RESID 29 (D): N 120.177 120.177 118.671 1.506 RESID 29 (D): HA 4.457 4.457 4.326 0.131 RESID 29 (D): C 177.771 177.771 179.023 -1.252 RESID 29 (D): CA 54.448 54.448 57.456 -3.008 RESID 29 (D): CB 41.689 41.689 40.959 0.730 RESID 29 (D): H 7.083 7.083 8.156 -1.073 RESID 30 (E): N 129.724 129.724 119.711 10.013 RESID 30 (E): HA 3.962 3.962 4.284 -0.322 RESID 30 (E): C 178.184 178.184 179.128 -0.944 RESID 30 (E): CA 59.356 59.356 58.672 0.684 RESID 30 (E): CB 30.281 30.281 30.136 0.145 RESID 30 (E): H 9.081 9.081 7.797 1.284 RESID 31 (L): N 120.990 120.990 121.475 -0.485 RESID 31 (L): HA 4.159 4.159 4.077 0.082 RESID 31 (L): C 180.910 180.910 179.255 1.655 RESID 31 (L): CA 59.080 59.080 57.954 1.126 RESID 31 (L): CB 41.682 41.682 42.194 -0.512 RESID 31 (L): H 8.323 8.323 7.898 0.425 RESID 32 (L): N 116.856 116.856 117.843 -0.987 RESID 32 (L): HA 3.952 3.952 4.290 -0.338 RESID 32 (L): C 179.086 179.086 179.212 -0.126 RESID 32 (L): CA 58.018 58.018 56.240 1.778 RESID 32 (L): CB 40.951 40.951 40.109 0.842 RESID 32 (L): H 7.225 7.225 8.507 -1.282 RESID 33 (L): N 117.769 117.769 122.510 -4.741 RESID 33 (L): HA 3.922 3.922 3.965 -0.043 RESID 33 (L): C 181.207 181.207 178.083 3.124 RESID 33 (L): CA 58.810 58.810 57.995 0.815 RESID 33 (L): CB 42.112 42.112 41.665 0.447 RESID 33 (L): H 6.943 6.943 7.773 -0.830 RESID 34 (N): N 118.848 118.848 116.034 2.814 RESID 34 (N): HA 4.536 4.536 4.373 0.163 RESID 34 (N): C 178.881 178.881 177.975 0.906 RESID 34 (N): CA 56.303 56.303 56.286 0.017 RESID 34 (N): CB 38.580 38.580 38.636 -0.056 RESID 34 (N): H 8.320 8.320 7.954 0.366 RESID 35 (Q): N 118.808 118.808 119.302 -0.494 RESID 35 (Q): HA 4.347 4.347 4.089 0.258 RESID 35 (Q): C 177.483 177.483 178.261 -0.778 RESID 35 (Q): CA 57.275 57.275 59.433 -2.158 RESID 35 (Q): CB 29.878 29.878 28.982 0.896 RESID 35 (Q): H 8.053 8.053 8.633 -0.580 RESID 36 (M): N 116.334 116.334 118.366 -2.032 RESID 36 (M): HA 4.718 4.718 4.416 0.302 RESID 36 (M): C 177.424 177.424 179.009 -1.585 RESID 36 (M): CA 54.879 54.879 57.278 -2.399 RESID 36 (M): CB 31.263 31.263 31.364 -0.101 RESID 36 (M): H 7.596 7.596 7.610 -0.014 RESID 37 (G): N 106.238 106.238 106.325 -0.087 RESID 37 (G): C 175.666 175.666 175.052 0.614 RESID 37 (G): CA 47.573 47.573 46.336 1.237 RESID 37 (G): H 7.827 7.827 8.190 -0.363 RESID 38 (K): N 120.688 120.688 120.241 0.447 RESID 38 (K): HA 4.413 4.413 4.128 0.285 RESID 38 (K): C 176.395 176.395 179.048 -2.653 RESID 38 (K): CA 56.332 56.332 58.590 -2.258 RESID 38 (K): CB 32.091 32.091 32.851 -0.760 RESID 38 (K): H 8.543 8.543 7.598 0.945 RESID 39 (V): N 123.143 123.143 115.129 8.014 RESID 39 (V): HA 4.077 4.077 3.856 0.221 RESID 39 (V): CA 62.829 62.829 65.218 -2.389 RESID 39 (V): CB 33.710 33.710 32.090 1.620 RESID 39 (V): H 7.711 7.711 8.192 -0.481 RESID 40 (N): N 125.464 125.464 116.633 8.831 RESID 40 (N): HA 4.783 4.783 4.831 -0.048 RESID 40 (N): C 174.870 174.870 174.109 0.761 RESID 40 (N): CA 53.494 53.494 53.193 0.301 RESID 40 (N): CB 40.393 40.393 39.954 0.439 RESID 40 (N): H 8.692 8.692 8.238 0.454 RESID 41 (D): N 116.195 116.195 119.571 -3.376 RESID 41 (D): HA 5.133 5.133 4.517 0.616 RESID 41 (D): C 177.048 177.048 175.576 1.472 RESID 41 (D): CA 56.422 56.422 55.487 0.935 RESID 41 (D): CB 43.353 43.353 39.873 3.480 RESID 41 (D): H 8.403 8.403 8.734 -0.331 RESID 42 (T): N 111.139 111.139 109.914 1.225 RESID 42 (T): HA 4.646 4.646 4.440 0.206 RESID 42 (T): CA 57.844 57.844 62.400 -4.556 RESID 42 (T): CB 70.269 70.269 68.904 1.365 RESID 42 (T): H 7.532 7.532 7.741 -0.209 RESID 43 (P): HA 4.534 4.534 4.532 0.002 RESID 43 (P): C 175.550 175.550 176.131 -0.581 RESID 43 (P): CA 63.124 63.124 62.442 0.682 RESID 43 (P): CB 34.450 34.450 30.248 4.202 RESID 44 (E): N 121.809 121.809 122.164 -0.355 RESID 44 (E): HA 4.138 4.138 4.235 -0.097 RESID 44 (E): C 176.266 176.266 176.153 0.113 RESID 44 (E): CA 58.583 58.583 56.468 2.115 RESID 44 (E): CB 30.878 30.878 30.412 0.466 RESID 44 (E): H 8.515 8.515 8.228 0.287 RESID 45 (E): N 122.167 122.167 122.247 -0.080 RESID 45 (E): HA 4.352 4.352 4.507 -0.155 RESID 45 (E): C 175.468 175.468 176.672 -1.204 RESID 45 (E): CA 54.805 54.805 55.209 -0.404 RESID 45 (E): CB 32.425 32.425 31.336 1.089 RESID 45 (E): H 8.406 8.406 8.158 0.248 RESID 46 (E): N 123.100 123.100 120.295 2.805 RESID 46 (E): HA 3.748 3.748 4.224 -0.476 RESID 46 (E): C 177.108 177.108 175.859 1.249 RESID 46 (E): CA 57.786 57.786 57.025 0.761 RESID 46 (E): CB 28.617 28.617 27.233 1.384 RESID 46 (E): H 8.729 8.729 8.726 0.003 RESID 47 (G): N 102.684 102.684 108.541 -5.857 RESID 47 (G): C 174.278 174.278 172.947 1.331 RESID 47 (G): CA 45.972 45.972 45.464 0.508 RESID 47 (G): H 8.513 8.513 8.184 0.329 RESID 48 (M): N 120.460 120.460 121.329 -0.869 RESID 48 (M): HA 5.004 5.004 4.900 0.104 RESID 48 (M): CA 53.307 53.307 53.152 0.155 RESID 48 (M): CB 35.537 35.537 33.514 2.023 RESID 48 (M): H 8.056 8.056 8.043 0.013 RESID 50 (L): HA 4.151 4.151 4.206 -0.055 RESID 50 (L): C 179.381 179.381 178.681 0.700 RESID 50 (L): CA 59.884 59.884 58.400 1.484 RESID 50 (L): CB 40.795 40.795 40.867 -0.072 RESID 51 (R): N 113.058 113.058 119.494 -6.436 RESID 51 (R): HA 3.826 3.826 3.778 0.048 RESID 51 (R): C 178.376 178.376 177.617 0.759 RESID 51 (R): CA 61.473 61.473 59.149 2.324 RESID 51 (R): CB 31.095 31.095 28.655 2.440 RESID 51 (R): H 8.076 8.076 8.422 -0.346 RESID 52 (A): N 118.144 118.144 123.506 -5.362 RESID 52 (A): HA 4.090 4.090 3.952 0.138 RESID 52 (A): C 180.673 180.673 179.564 1.109 RESID 52 (A): CA 54.971 54.971 54.872 0.099 RESID 52 (A): CB 18.918 18.918 18.534 0.384 RESID 52 (A): H 7.095 7.095 8.251 -1.156 RESID 53 (W): N 121.809 121.809 116.227 5.582 RESID 53 (W): HA 4.309 4.309 4.581 -0.272 RESID 53 (W): CA 62.932 62.932 58.100 4.832 RESID 53 (W): CB 28.512 28.512 28.660 -0.148 RESID 53 (W): H 8.608 8.608 7.858 0.750 RESID 54 (V): N 120.508 120.508 122.451 -1.943 RESID 54 (V): HA 2.844 2.844 2.869 -0.025 RESID 54 (V): C 177.917 177.917 178.284 -0.367 RESID 54 (V): CA 67.434 67.434 66.199 1.235 RESID 54 (V): CB 31.517 31.517 30.343 1.174 RESID 54 (V): H 8.352 8.352 6.891 1.461 RESID 55 (I): N 118.131 118.131 119.933 -1.802 RESID 55 (I): HA 3.327 3.327 3.970 -0.643 RESID 55 (I): CA 66.790 66.790 65.882 0.908 RESID 55 (I): CB 39.269 39.269 37.500 1.769 RESID 55 (I): H 7.574 7.574 8.370 -0.796 RESID 56 (K): N 120.517 120.517 121.897 -1.380 RESID 56 (K): HA 4.052 4.052 4.140 -0.088 RESID 56 (K): C 179.574 179.574 178.957 0.617 RESID 56 (K): CA 60.575 60.575 59.438 1.137 RESID 56 (K): CB 33.131 33.131 31.810 1.321 RESID 56 (K): H 8.354 8.354 8.206 0.148 RESID 57 (C): N 116.239 116.239 117.337 -1.098 RESID 57 (C): HA 3.914 3.914 4.281 -0.367 RESID 57 (C): C 178.985 178.985 177.193 1.792 RESID 57 (C): CA 63.432 63.432 62.776 0.656 RESID 57 (C): CB 27.589 27.589 26.977 0.612 RESID 57 (C): H 8.501 8.501 8.328 0.173 RESID 58 (A): N 123.819 123.819 123.637 0.182 RESID 58 (A): HA 4.035 4.035 4.033 0.002 RESID 58 (A): C 177.753 177.753 178.729 -0.976 RESID 58 (A): CA 56.077 56.077 55.531 0.546 RESID 58 (A): CB 18.229 18.229 18.002 0.227 RESID 58 (A): H 8.605 8.605 8.891 -0.286 RESID 59 (H): N 115.595 115.595 118.485 -2.890 RESID 59 (H): HA 3.515 3.515 4.079 -0.564 RESID 59 (H): C 177.271 177.271 177.542 -0.271 RESID 59 (H): CA 60.700 60.700 59.814 0.886 RESID 59 (H): CB 27.791 27.791 30.015 -2.224 RESID 59 (H): H 8.132 8.132 8.738 -0.606 RESID 60 (E): N 117.847 117.847 118.540 -0.693 RESID 60 (E): HA 3.774 3.774 3.589 0.185 RESID 60 (E): C 179.157 179.157 177.962 1.195 RESID 60 (E): CA 59.774 59.774 58.514 1.260 RESID 60 (E): CB 29.897 29.897 28.964 0.933 RESID 60 (E): H 8.623 8.623 8.159 0.464 RESID 61 (A): N 122.193 122.193 120.178 2.015 RESID 61 (A): HA 4.063 4.063 4.183 -0.120 RESID 61 (A): CA 55.334 55.334 54.150 1.184 RESID 61 (A): CB 18.359 18.359 19.064 -0.705 RESID 61 (A): H 7.891 7.891 7.688 0.203 RESID 62 (L): N 120.135 120.135 119.662 0.473 RESID 62 (L): HA 3.961 3.961 4.279 -0.318 RESID 62 (L): C 178.813 178.813 178.253 0.560 RESID 62 (L): CA 56.519 56.519 55.882 0.637 RESID 62 (L): CB 42.684 42.684 41.738 0.946 RESID 62 (L): H 7.080 7.080 7.884 -0.804 RESID 63 (E): N 118.288 118.288 118.427 -0.139 RESID 63 (E): HA 3.706 3.706 4.007 -0.301 RESID 63 (E): C 179.261 179.261 177.642 1.619 RESID 63 (E): CA 59.196 59.196 58.330 0.866 RESID 63 (E): CB 30.065 30.065 29.479 0.586 RESID 63 (E): H 7.594 7.594 8.095 -0.501 RESID 64 (K): N 116.167 116.167 119.995 -3.828 RESID 64 (K): HA 4.077 4.077 4.114 -0.037 RESID 64 (K): C 177.763 177.763 176.609 1.154 RESID 64 (K): H 7.342 7.342 7.664 -0.322 RESID 65 (N): N 113.899 113.899 116.331 -2.432 RESID 65 (N): HA 4.955 4.955 4.976 -0.021 RESID 65 (N): CA 50.853 50.853 50.460 0.393 RESID 65 (N): CB 39.463 39.463 39.804 -0.341 RESID 65 (N): H 7.480 7.480 7.728 -0.248 RESID 66 (P): HA 4.595 4.595 4.626 -0.031 RESID 66 (P): C 177.769 177.769 175.468 2.301 RESID 66 (P): CA 64.477 64.477 62.362 2.115 RESID 66 (P): CB 32.840 32.840 30.686 2.154 RESID 67 (K): N 115.189 115.189 122.009 -6.820 RESID 67 (K): HA 4.264 4.264 4.441 -0.177 RESID 67 (K): C 178.271 178.271 174.232 4.039 RESID 67 (K): CA 55.906 55.906 55.277 0.629 RESID 67 (K): CB 33.131 33.131 36.018 -2.887 RESID 67 (K): H 7.611 7.611 7.696 -0.085 RESID 68 (I): N 118.905 118.905 123.271 -4.366 RESID 68 (I): HA 4.170 4.170 5.270 -1.100 RESID 68 (I): C 177.006 177.006 174.630 2.376 RESID 68 (I): CA 63.373 63.373 59.442 3.931 RESID 68 (I): CB 39.916 39.916 39.487 0.429 RESID 68 (I): H 7.662 7.662 8.427 -0.765 RESID 69 (R): N 119.690 119.690 130.469 -10.779 RESID 69 (R): HA 4.956 4.956 4.667 0.289 RESID 69 (R): C 175.294 175.294 173.707 1.587 RESID 69 (R): CA 54.493 54.493 54.604 -0.111 RESID 69 (R): CB 31.487 31.487 34.070 -2.583 RESID 69 (R): H 9.018 9.018 9.273 -0.255 RESID 70 (E): N 116.461 116.461 124.944 -8.483 RESID 70 (E): HA 4.961 4.961 4.665 0.296 RESID 70 (E): C 174.398 174.398 174.417 -0.019 RESID 70 (E): CA 54.537 54.537 54.552 -0.015 RESID 70 (E): CB 32.850 32.850 32.453 0.397 RESID 70 (E): H 7.565 7.565 8.582 -1.017 RESID 71 (V): N 116.838 116.838 119.762 -2.924 RESID 71 (V): HA 4.461 4.461 4.340 0.121 RESID 71 (V): CA 61.024 61.024 59.836 1.188 RESID 71 (V): CB 35.777 35.777 36.275 -0.498 RESID 71 (V): H 8.946 8.946 8.466 0.480 RESID 72 (Y): N 125.566 125.566 121.505 4.061 RESID 72 (Y): HA 5.433 5.433 4.675 0.758 RESID 72 (Y): C 176.183 176.183 173.588 2.595 RESID 72 (Y): CA 57.950 57.950 55.230 2.720 RESID 72 (Y): CB 40.213 40.213 38.906 1.307 RESID 72 (Y): H 8.689 8.689 8.375 0.314 RESID 73 (L): N 122.757 122.757 125.846 -3.089 RESID 73 (L): HA 5.020 5.020 4.644 0.376 RESID 73 (L): C 176.134 176.134 176.143 -0.009 RESID 73 (L): CA 53.708 53.708 54.005 -0.297 RESID 73 (L): CB 46.349 46.349 44.256 2.093 RESID 73 (L): H 9.202 9.202 8.659 0.543 RESID 74 (K): N 124.941 124.941 125.374 -0.433 RESID 74 (K): HA 5.336 5.336 5.045 0.291 RESID 74 (K): CA 53.473 53.473 53.125 0.348 RESID 74 (K): CB 34.986 34.986 33.892 1.094 RESID 74 (K): H 9.205 9.205 8.575 0.630 RESID 75 (P): HA 3.959 3.959 2.767 1.192 RESID 75 (P): C 176.549 176.549 176.654 -0.105 RESID 75 (P): CA 63.450 63.450 62.750 0.700 RESID 75 (P): CB 32.618 32.618 31.583 1.035 RESID 76 (R): N 122.429 122.429 124.208 -1.779 RESID 76 (R): HA 4.408 4.408 4.074 0.334 RESID 76 (R): C 178.244 178.244 174.571 3.673 RESID 76 (R): CA 56.823 56.823 55.696 1.127 RESID 76 (R): CB 32.455 32.455 27.899 4.556 RESID 76 (R): H 10.063 10.063 7.838 2.225 RESID 77 (A): N 127.287 127.287 122.240 5.047 RESID 77 (A): HA 4.141 4.141 4.729 -0.588 RESID 77 (A): C 179.691 179.691 176.735 2.956 RESID 77 (A): CA 54.868 54.868 50.619 4.249 RESID 77 (A): CB 19.502 19.502 20.961 -1.459 RESID 77 (A): H 9.710 9.710 7.865 1.845 RESID 78 (V): N 118.326 118.326 118.159 0.167 RESID 78 (V): HA 4.021 4.021 4.165 -0.144 RESID 78 (V): CA 63.481 63.481 63.239 0.242 RESID 78 (V): CB 32.599 32.599 33.006 -0.407 RESID 78 (V): H 7.954 7.954 8.415 -0.461 RESID 79 (K): N 125.429 125.429 121.191 4.238 RESID 79 (K): CA 59.788 59.788 55.392 4.396 RESID 79 (K): H 8.695 8.695 8.013 0.682 RESID 80 (N): HA 4.790 4.790 4.683 0.107 RESID 80 (N): C 175.317 175.317 174.586 0.731 RESID 80 (N): CA 53.704 53.704 53.861 -0.158 RESID 80 (N): CB 38.854 38.854 38.607 0.247 RESID 81 (S): N 113.408 113.408 121.772 -8.364 RESID 81 (S): HA 4.408 4.408 4.833 -0.425 RESID 81 (S): CA 59.296 59.296 57.677 1.619 RESID 81 (S): CB 64.171 64.171 63.404 0.767 RESID 81 (S): H 7.715 7.715 8.493 -0.778 RESID 82 (S): N 117.894 117.894 114.824 3.070 RESID 82 (S): HA 4.541 4.541 4.584 -0.043 RESID 82 (S): C 174.196 174.196 172.858 1.338 RESID 82 (S): CA 58.767 58.767 58.414 0.353 RESID 82 (S): CB 64.382 64.382 65.052 -0.670 RESID 82 (S): H 8.472 8.472 7.917 0.555 RESID 83 (V): N 122.430 122.430 124.189 -1.759 RESID 83 (V): HA 4.401 4.401 4.838 -0.437 RESID 83 (V): C 174.614 174.614 174.197 0.417 RESID 83 (V): CA 62.532 62.532 60.687 1.845 RESID 83 (V): CB 34.388 34.388 33.940 0.448 RESID 83 (V): H 7.686 7.686 7.698 -0.012 RESID 84 (Q): N 123.141 123.141 126.001 -2.860 RESID 84 (Q): HA 4.787 4.787 5.192 -0.405 RESID 84 (Q): C 174.077 174.077 173.820 0.257 RESID 84 (Q): CA 55.073 55.073 53.590 1.482 RESID 84 (Q): CB 32.723 32.723 32.732 -0.009 RESID 84 (Q): H 8.287 8.287 9.079 -0.792 RESID 85 (F): N 121.281 121.281 119.544 1.737 RESID 85 (F): HA 5.288 5.288 5.170 0.118 RESID 85 (F): C 175.063 175.063 175.018 0.045 RESID 85 (F): CA 57.435 57.435 56.571 0.864 RESID 85 (F): CB 41.208 41.208 43.278 -2.070 RESID 85 (F): H 9.241 9.241 9.520 -0.279 RESID 86 (H): N 125.300 125.300 121.553 3.747 RESID 86 (H): HA 4.747 4.747 4.983 -0.236 RESID 86 (H): C 172.315 172.315 173.742 -1.427 RESID 86 (H): CA 52.353 52.353 55.266 -2.913 RESID 86 (H): CB 30.085 30.085 31.912 -1.827 RESID 86 (H): H 9.340 9.340 8.893 0.447 RESID 87 (V): N 127.396 127.396 128.085 -0.689 RESID 87 (V): HA 4.223 4.223 5.082 -0.859 RESID 87 (V): C 173.887 173.887 174.373 -0.486 RESID 87 (V): CA 61.138 61.138 60.023 1.115 RESID 87 (V): CB 31.976 31.976 34.313 -2.337 RESID 87 (V): H 8.722 8.722 9.065 -0.343 RESID 88 (I): N 127.814 127.814 125.434 2.380 RESID 88 (I): HA 3.785 3.785 4.082 -0.297 RESID 88 (I): C 174.542 174.542 174.918 -0.376 RESID 88 (I): CA 60.420 60.420 59.863 0.557 RESID 88 (I): CB 41.068 41.068 38.418 2.650 RESID 88 (I): H 8.605 8.605 8.692 -0.087 RESID 89 (F): N 125.156 125.156 128.521 -3.365 RESID 89 (F): HA 5.681 5.681 5.286 0.395 RESID 89 (F): C 175.138 175.138 175.580 -0.442 RESID 89 (F): CA 53.319 53.319 54.915 -1.596 RESID 89 (F): CB 39.410 39.410 38.243 1.167 RESID 89 (F): H 7.872 7.872 8.609 -0.737 RESID 90 (D): N 125.113 125.113 125.055 0.058 RESID 90 (D): HA 4.811 4.811 4.939 -0.128 RESID 90 (D): C 176.988 176.988 175.016 1.972 RESID 90 (D): CA 54.501 54.501 53.991 0.510 RESID 90 (D): CB 42.286 42.286 41.897 0.389 RESID 90 (D): H 8.740 8.740 9.224 -0.484 RESID 91 (E): N 124.589 124.589 128.003 -3.414 RESID 91 (E): HA 4.374 4.374 4.607 -0.233 RESID 91 (E): C 175.801 175.801 174.361 1.440 RESID 91 (E): CA 57.471 57.471 54.282 3.189 RESID 91 (E): CB 31.192 31.192 30.130 1.062 RESID 91 (E): H 9.028 9.028 8.119 0.909 N HA C CA CB H RESID 9 (A): -0.723 0.248 1.961 0.126 0.931 0.329 RESID 10 (V): -2.865 -0.105 1.072 0.274 -1.720 -0.638 RESID 11 (D): -1.242 -0.346 1.681 2.396 -0.147 -0.147 RESID 12 (V): 4.215 -0.166 1.008 2.248 -2.145 0.112 RESID 13 (E): 7.117 -0.111 0.730 0.957 -0.305 0.365 RESID 14 (I): 5.903 -0.383 0.021 -0.880 1.065 -0.487 RESID 15 (H): -0.687 0.314 0.890 0.749 -1.603 -1.046 RESID 16 (F): -8.374 0.630 ----- -2.000 2.045 -0.595 RESID 17 (P): ----- -0.207 2.187 1.133 -1.303 ----- RESID 18 (L): 9.669 -0.394 0.955 2.799 2.046 0.437 RESID 19 (K): -0.915 -0.412 2.555 3.128 0.365 1.163 RESID 20 (R): -5.108 -0.184 0.969 1.435 -0.557 -0.894 RESID 21 (I): 0.522 0.333 -0.102 -1.973 2.213 -0.003 RESID 22 (A): 4.442 -0.272 1.060 2.076 0.504 -0.099 RESID 23 (A): -2.464 -0.054 0.780 -0.623 -0.677 -1.332 RESID 24 (E): 4.553 -0.184 2.127 3.117 -0.717 1.160 RESID 25 (G): -2.001 ----- 0.789 -0.469 ----- -0.011 RESID 26 (Y): -2.606 0.272 -1.819 -0.479 -0.455 -0.607 RESID 27 (A): 3.457 -0.394 -0.327 -0.867 0.067 -1.014 RESID 28 (E): -5.118 0.602 ----- -4.248 1.046 -0.874 RESID 29 (D): 1.506 0.131 -1.252 -3.008 0.730 -1.073 RESID 30 (E): 10.013 -0.322 -0.944 0.684 0.145 1.284 RESID 31 (L): -0.485 0.082 1.655 1.126 -0.512 0.425 RESID 32 (L): -0.987 -0.338 -0.126 1.778 0.842 -1.282 RESID 33 (L): -4.741 -0.043 3.124 0.815 0.447 -0.830 RESID 34 (N): 2.814 0.163 0.906 0.017 -0.056 0.366 RESID 35 (Q): -0.494 0.258 -0.778 -2.158 0.896 -0.580 RESID 36 (M): -2.032 0.302 -1.585 -2.399 -0.101 -0.014 RESID 37 (G): -0.087 ----- 0.614 1.237 ----- -0.363 RESID 38 (K): 0.447 0.285 -2.653 -2.258 -0.760 0.945 RESID 39 (V): 8.014 0.221 ----- -2.389 1.620 -0.481 RESID 40 (N): 8.831 -0.048 0.761 0.301 0.439 0.454 RESID 41 (D): -3.376 0.616 1.472 0.935 3.480 -0.331 RESID 42 (T): 1.225 0.206 ----- -4.556 1.365 -0.209 RESID 43 (P): ----- 0.002 -0.581 0.682 4.202 ----- RESID 44 (E): -0.355 -0.097 0.113 2.115 0.466 0.287 RESID 45 (E): -0.080 -0.155 -1.204 -0.404 1.089 0.248 RESID 46 (E): 2.805 -0.476 1.249 0.761 1.384 0.003 RESID 47 (G): -5.857 ----- 1.331 0.508 ----- 0.329 RESID 48 (M): -0.869 0.104 ----- 0.155 2.023 0.013 RESID 50 (L): ----- -0.055 0.700 1.484 -0.072 ----- RESID 51 (R): -6.436 0.048 0.759 2.324 2.440 -0.346 RESID 52 (A): -5.362 0.138 1.109 0.099 0.384 -1.156 RESID 53 (W): 5.582 -0.272 ----- 4.832 -0.148 0.750 RESID 54 (V): -1.943 -0.025 -0.367 1.235 1.174 1.461 RESID 55 (I): -1.802 -0.643 ----- 0.908 1.769 -0.796 RESID 56 (K): -1.380 -0.088 0.617 1.137 1.321 0.148 RESID 57 (C): -1.098 -0.367 1.792 0.656 0.612 0.173 RESID 58 (A): 0.182 0.002 -0.976 0.546 0.227 -0.286 RESID 59 (H): -2.890 -0.564 -0.271 0.886 -2.224 -0.606 RESID 60 (E): -0.693 0.185 1.195 1.260 0.933 0.464 RESID 61 (A): 2.015 -0.120 ----- 1.184 -0.705 0.203 RESID 62 (L): 0.473 -0.318 0.560 0.637 0.946 -0.804 RESID 63 (E): -0.139 -0.301 1.619 0.866 0.586 -0.501 RESID 64 (K): -3.828 -0.037 1.154 ----- ----- -0.322 RESID 65 (N): -2.432 -0.021 ----- 0.393 -0.341 -0.248 RESID 66 (P): ----- -0.031 2.301 2.115 2.154 ----- RESID 67 (K): -6.820 -0.177 4.039 0.629 -2.887 -0.085 RESID 68 (I): -4.366 -1.100 2.376 3.931 0.429 -0.765 RESID 69 (R): -10.779 0.289 1.587 -0.111 -2.583 -0.255 RESID 70 (E): -8.483 0.296 -0.019 -0.015 0.397 -1.017 RESID 71 (V): -2.924 0.121 ----- 1.188 -0.498 0.480 RESID 72 (Y): 4.061 0.758 2.595 2.720 1.307 0.314 RESID 73 (L): -3.089 0.376 -0.009 -0.297 2.093 0.543 RESID 74 (K): -0.433 0.291 ----- 0.348 1.094 0.630 RESID 75 (P): ----- 1.192 -0.105 0.700 1.035 ----- RESID 76 (R): -1.779 0.334 3.673 1.127 4.556 2.225 RESID 77 (A): 5.047 -0.588 2.956 4.249 -1.459 1.845 RESID 78 (V): 0.167 -0.144 ----- 0.242 -0.407 -0.461 RESID 79 (K): 4.238 ----- ----- 4.396 ----- 0.682 RESID 80 (N): ----- 0.107 0.731 -0.158 0.247 ----- RESID 81 (S): -8.364 -0.425 ----- 1.619 0.767 -0.778 RESID 82 (S): 3.070 -0.043 1.338 0.353 -0.670 0.555 RESID 83 (V): -1.759 -0.437 0.417 1.845 0.448 -0.012 RESID 84 (Q): -2.860 -0.405 0.257 1.482 -0.009 -0.792 RESID 85 (F): 1.737 0.118 0.045 0.864 -2.070 -0.279 RESID 86 (H): 3.747 -0.236 -1.427 -2.913 -1.827 0.447 RESID 87 (V): -0.689 -0.859 -0.486 1.115 -2.337 -0.343 RESID 88 (I): 2.380 -0.297 -0.376 0.557 2.650 -0.087 RESID 89 (F): -3.365 0.395 -0.442 -1.596 1.167 -0.737 RESID 90 (D): 0.058 -0.128 1.972 0.510 0.389 -0.484 RESID 91 (E): -3.414 -0.233 1.440 3.189 1.062 0.909 DATA CS_STAT_INFO N RMS: 4.221 ppm Count: 76 Average Difference: 0.399 +/- 4.230 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 84 Average Difference: 0.033 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.477 ppm Count: 69 Average Difference: -0.719 +/- 1.300 ppm DATA CS_STAT_INFO CA RMS: 1.854 ppm Count: 82 Average Difference: -0.607 +/- 1.763 ppm DATA CS_STAT_INFO CB RMS: 1.494 ppm Count: 78 Average Difference: -0.410 +/- 1.446 ppm DATA CS_STAT_INFO HN RMS: 0.721 ppm Count: 76 Average Difference: 0.057 +/- 0.724 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.352 4.352 4.548 -0.196 RESID 8 (P): C 176.467 176.467 176.044 0.423 RESID 8 (P): CA 63.363 63.363 63.266 0.097 RESID 8 (P): CB 32.389 32.389 32.266 0.124 RESID 9 (A): N 124.419 124.419 121.019 3.400 RESID 9 (A): HA 4.407 4.407 5.118 -0.711 RESID 9 (A): C 177.826 177.826 175.697 2.129 RESID 9 (A): CA 52.552 52.552 50.585 1.967 RESID 9 (A): CB 19.854 19.854 21.866 -2.012 RESID 9 (A): H 8.301 8.301 7.416 0.885 RESID 10 (V): N 120.778 120.778 120.061 0.717 RESID 10 (V): HA 4.159 4.159 4.418 -0.259 RESID 10 (V): C 175.233 175.233 174.645 0.588 RESID 10 (V): CA 62.133 62.133 61.123 1.010 RESID 10 (V): CB 33.820 33.820 33.979 -0.159 RESID 10 (V): H 8.095 8.095 8.863 -0.768 RESID 11 (D): N 125.133 125.133 128.057 -2.924 RESID 11 (D): HA 5.032 5.032 5.177 -0.145 RESID 11 (D): C 176.892 176.892 175.287 1.605 RESID 11 (D): CA 54.593 54.593 52.940 1.653 RESID 11 (D): CB 42.662 42.662 42.554 0.108 RESID 11 (D): H 8.285 8.285 8.619 -0.334 RESID 12 (V): N 124.553 124.553 125.482 -0.929 RESID 12 (V): HA 4.125 4.125 4.354 -0.229 RESID 12 (V): C 175.226 175.226 174.559 0.667 RESID 12 (V): CA 62.622 62.622 60.236 2.386 RESID 12 (V): CB 33.328 33.328 35.383 -2.054 RESID 12 (V): H 8.615 8.615 8.532 0.083 RESID 13 (E): N 130.776 130.776 124.368 6.408 RESID 13 (E): HA 5.091 5.091 5.135 -0.044 RESID 13 (E): C 175.853 175.853 175.275 0.578 RESID 13 (E): CA 56.269 56.269 55.585 0.684 RESID 13 (E): CB 31.636 31.636 31.806 -0.170 RESID 13 (E): H 8.796 8.796 8.512 0.284 RESID 14 (I): N 128.969 128.969 122.121 6.848 RESID 14 (I): HA 4.373 4.373 4.902 -0.529 RESID 14 (I): C 174.048 174.048 174.094 -0.046 RESID 14 (I): CA 58.779 58.779 59.324 -0.545 RESID 14 (I): CB 41.986 41.986 40.925 1.061 RESID 14 (I): H 8.602 8.602 9.072 -0.470 RESID 15 (H): N 124.354 124.354 124.809 -0.455 RESID 15 (H): HA 5.254 5.254 4.879 0.375 RESID 15 (H): C 174.830 174.830 173.697 1.133 RESID 15 (H): CA 54.387 54.387 53.623 0.764 RESID 15 (H): CB 30.504 30.504 32.041 -1.537 RESID 15 (H): H 8.926 8.926 9.661 -0.735 RESID 16 (F): N 117.887 117.887 126.580 -8.693 RESID 16 (F): HA 5.601 5.601 4.916 0.685 RESID 16 (F): CA 51.560 51.560 54.863 -3.303 RESID 16 (F): CB 42.990 42.990 41.344 1.646 RESID 16 (F): H 8.758 8.758 9.476 -0.718 RESID 17 (P): HA 4.759 4.759 4.858 -0.099 RESID 17 (P): C 178.833 178.833 176.496 2.337 RESID 17 (P): CA 63.058 63.058 61.916 1.142 RESID 17 (P): CB 31.960 31.960 32.730 -0.770 RESID 18 (L): N 131.092 131.092 124.851 6.241 RESID 18 (L): HA 3.746 3.746 4.295 -0.549 RESID 18 (L): C 177.657 177.657 176.196 1.461 RESID 18 (L): CA 59.042 59.042 54.852 4.190 RESID 18 (L): CB 43.774 43.774 40.169 3.605 RESID 18 (L): H 9.189 9.189 8.305 0.884 RESID 19 (K): N 113.358 113.358 118.687 -5.329 RESID 19 (K): HA 3.915 3.915 4.431 -0.516 RESID 19 (K): C 179.580 179.580 177.204 2.376 RESID 19 (K): CA 59.475 59.475 56.680 2.795 RESID 19 (K): CB 32.676 32.676 34.469 -1.793 RESID 19 (K): H 8.967 8.967 8.263 0.704 RESID 20 (R): N 113.649 113.649 118.777 -5.128 RESID 20 (R): HA 4.352 4.352 4.453 -0.101 RESID 20 (R): C 179.148 179.148 178.360 0.788 RESID 20 (R): CA 57.803 57.803 57.288 0.515 RESID 20 (R): CB 31.130 31.130 32.372 -1.242 RESID 20 (R): H 7.118 7.118 7.911 -0.793 RESID 21 (I): N 117.305 117.305 116.584 0.721 RESID 21 (I): HA 4.318 4.318 4.196 0.122 RESID 21 (I): C 175.336 175.336 176.341 -1.005 RESID 21 (I): CA 59.592 59.592 62.136 -2.544 RESID 21 (I): CB 39.017 39.017 37.360 1.657 RESID 21 (I): H 7.752 7.752 7.599 0.153 RESID 22 (A): N 123.637 123.637 120.784 2.853 RESID 22 (A): HA 4.087 4.087 4.219 -0.132 RESID 22 (A): C 177.701 177.701 177.527 0.174 RESID 22 (A): CA 53.390 53.390 52.366 1.024 RESID 22 (A): CB 20.048 20.048 19.035 1.013 RESID 22 (A): H 7.759 7.759 8.127 -0.368 RESID 23 (A): N 120.182 120.182 121.401 -1.219 RESID 23 (A): HA 4.285 4.285 4.209 0.076 RESID 23 (A): C 178.285 178.285 178.030 0.255 RESID 23 (A): CA 52.906 52.906 53.962 -1.056 RESID 23 (A): CB 20.190 20.190 19.467 0.723 RESID 23 (A): H 6.732 6.732 7.590 -0.858 RESID 24 (E): N 119.837 119.837 115.788 4.049 RESID 24 (E): HA 4.165 4.165 4.385 -0.220 RESID 24 (E): C 179.026 179.026 177.722 1.304 RESID 24 (E): CA 59.482 59.482 56.877 2.605 RESID 24 (E): CB 29.977 29.977 29.870 0.107 RESID 24 (E): H 8.830 8.830 8.111 0.719 RESID 25 (G): N 107.505 107.505 108.525 -1.020 RESID 25 (G): C 176.338 176.338 176.091 0.247 RESID 25 (G): CA 46.077 46.077 46.068 0.009 RESID 25 (G): H 8.425 8.425 8.629 -0.204 RESID 26 (Y): N 119.505 119.505 122.162 -2.657 RESID 26 (Y): HA 4.256 4.256 4.000 0.256 RESID 26 (Y): C 176.005 176.005 177.326 -1.321 RESID 26 (Y): CA 60.714 60.714 61.744 -1.030 RESID 26 (Y): CB 37.497 37.497 37.695 -0.198 RESID 26 (Y): H 7.262 7.262 8.357 -1.095 RESID 27 (A): N 122.574 122.574 118.864 3.710 RESID 27 (A): HA 3.464 3.464 3.970 -0.506 RESID 27 (A): C 178.550 178.550 179.199 -0.649 RESID 27 (A): CA 54.172 54.172 54.775 -0.603 RESID 27 (A): CB 18.075 18.075 18.218 -0.143 RESID 27 (A): H 6.867 6.867 7.953 -1.086 RESID 28 (E): N 114.244 114.244 119.424 -5.180 RESID 28 (E): HA 4.339 4.339 3.912 0.427 RESID 28 (E): CA 55.252 55.252 59.395 -4.144 RESID 28 (E): CB 30.445 30.445 29.380 1.065 RESID 28 (E): H 7.285 7.285 8.376 -1.091 RESID 29 (D): N 120.177 120.177 118.261 1.916 RESID 29 (D): HA 4.457 4.457 4.370 0.087 RESID 29 (D): C 177.771 177.771 178.993 -1.222 RESID 29 (D): CA 54.448 54.448 57.319 -2.871 RESID 29 (D): CB 41.689 41.689 41.145 0.544 RESID 29 (D): H 7.083 7.083 8.177 -1.094 RESID 30 (E): N 129.724 129.724 119.128 10.596 RESID 30 (E): HA 3.962 3.962 4.168 -0.206 RESID 30 (E): C 178.184 178.184 178.799 -0.615 RESID 30 (E): CA 59.356 59.356 58.909 0.447 RESID 30 (E): CB 30.281 30.281 30.223 0.058 RESID 30 (E): H 9.081 9.081 7.725 1.356 RESID 31 (L): N 120.990 120.990 121.880 -0.890 RESID 31 (L): HA 4.159 4.159 4.079 0.080 RESID 31 (L): C 180.910 180.910 178.721 2.189 RESID 31 (L): CA 59.080 59.080 58.005 1.075 RESID 31 (L): CB 41.682 41.682 41.939 -0.257 RESID 31 (L): H 8.323 8.323 7.800 0.523 RESID 32 (L): N 116.856 116.856 117.631 -0.775 RESID 32 (L): HA 3.952 3.952 4.273 -0.321 RESID 32 (L): C 179.086 179.086 179.071 0.015 RESID 32 (L): CA 58.018 58.018 56.027 1.991 RESID 32 (L): CB 40.951 40.951 40.136 0.815 RESID 32 (L): H 7.225 7.225 8.593 -1.368 RESID 33 (L): N 117.769 117.769 122.342 -4.573 RESID 33 (L): HA 3.922 3.922 3.888 0.034 RESID 33 (L): C 181.207 181.207 177.707 3.500 RESID 33 (L): CA 58.810 58.810 58.350 0.460 RESID 33 (L): CB 42.112 42.112 41.760 0.352 RESID 33 (L): H 6.943 6.943 7.760 -0.817 RESID 34 (N): N 118.848 118.848 115.843 3.005 RESID 34 (N): HA 4.536 4.536 4.336 0.200 RESID 34 (N): C 178.881 178.881 177.915 0.966 RESID 34 (N): CA 56.303 56.303 56.236 0.067 RESID 34 (N): CB 38.580 38.580 38.576 0.004 RESID 34 (N): H 8.320 8.320 7.915 0.405 RESID 35 (Q): N 118.808 118.808 119.083 -0.275 RESID 35 (Q): HA 4.347 4.347 4.033 0.314 RESID 35 (Q): C 177.483 177.483 178.133 -0.650 RESID 35 (Q): CA 57.275 57.275 58.968 -1.693 RESID 35 (Q): CB 29.878 29.878 28.845 1.033 RESID 35 (Q): H 8.053 8.053 8.486 -0.433 RESID 36 (M): N 116.334 116.334 118.478 -2.144 RESID 36 (M): HA 4.718 4.718 4.423 0.295 RESID 36 (M): C 177.424 177.424 178.936 -1.512 RESID 36 (M): CA 54.879 54.879 56.492 -1.613 RESID 36 (M): CB 31.263 31.263 31.583 -0.320 RESID 36 (M): H 7.596 7.596 7.936 -0.340 RESID 37 (G): N 106.238 106.238 106.854 -0.616 RESID 37 (G): C 175.666 175.666 174.983 0.683 RESID 37 (G): CA 47.573 47.573 46.349 1.224 RESID 37 (G): H 7.827 7.827 7.964 -0.137 RESID 38 (K): N 120.688 120.688 120.490 0.198 RESID 38 (K): HA 4.413 4.413 4.115 0.298 RESID 38 (K): C 176.395 176.395 179.095 -2.700 RESID 38 (K): CA 56.332 56.332 58.645 -2.313 RESID 38 (K): CB 32.091 32.091 32.852 -0.761 RESID 38 (K): H 8.543 8.543 7.600 0.943 RESID 39 (V): N 123.143 123.143 115.442 7.701 RESID 39 (V): HA 4.077 4.077 3.852 0.225 RESID 39 (V): CA 62.829 62.829 65.043 -2.214 RESID 39 (V): CB 33.710 33.710 31.992 1.718 RESID 39 (V): H 7.711 7.711 8.436 -0.725 RESID 40 (N): N 125.464 125.464 115.778 9.686 RESID 40 (N): HA 4.783 4.783 4.870 -0.087 RESID 40 (N): C 174.870 174.870 173.993 0.877 RESID 40 (N): CA 53.494 53.494 53.749 -0.255 RESID 40 (N): CB 40.393 40.393 40.681 -0.288 RESID 40 (N): H 8.692 8.692 8.194 0.498 RESID 41 (D): N 116.195 116.195 118.184 -1.989 RESID 41 (D): HA 5.133 5.133 4.504 0.629 RESID 41 (D): C 177.048 177.048 175.242 1.806 RESID 41 (D): CA 56.422 56.422 55.196 1.226 RESID 41 (D): CB 43.353 43.353 40.120 3.233 RESID 41 (D): H 8.403 8.403 8.555 -0.152 RESID 42 (T): N 111.139 111.139 108.529 2.610 RESID 42 (T): HA 4.646 4.646 4.398 0.248 RESID 42 (T): CA 57.844 57.844 63.102 -5.258 RESID 42 (T): CB 70.269 70.269 68.371 1.898 RESID 42 (T): H 7.532 7.532 7.746 -0.214 RESID 43 (P): HA 4.534 4.534 4.648 -0.114 RESID 43 (P): C 175.550 175.550 176.275 -0.725 RESID 43 (P): CA 63.124 63.124 62.333 0.791 RESID 43 (P): CB 34.450 34.450 31.080 3.370 RESID 44 (E): N 121.809 121.809 123.714 -1.905 RESID 44 (E): HA 4.138 4.138 4.564 -0.426 RESID 44 (E): C 176.266 176.266 175.956 0.310 RESID 44 (E): CA 58.583 58.583 55.719 2.864 RESID 44 (E): CB 30.878 30.878 30.681 0.197 RESID 44 (E): H 8.515 8.515 8.208 0.307 RESID 45 (E): N 122.167 122.167 119.391 2.776 RESID 45 (E): HA 4.352 4.352 4.493 -0.141 RESID 45 (E): C 175.468 175.468 175.538 -0.070 RESID 45 (E): CA 54.805 54.805 56.803 -1.998 RESID 45 (E): CB 32.425 32.425 31.098 1.327 RESID 45 (E): H 8.406 8.406 8.717 -0.311 RESID 46 (E): N 123.100 123.100 120.838 2.262 RESID 46 (E): HA 3.748 3.748 4.663 -0.915 RESID 46 (E): C 177.108 177.108 175.591 1.517 RESID 46 (E): CA 57.786 57.786 55.879 1.907 RESID 46 (E): CB 28.617 28.617 30.471 -1.854 RESID 46 (E): H 8.729 8.729 8.285 0.444 RESID 47 (G): N 102.684 102.684 108.534 -5.850 RESID 47 (G): C 174.278 174.278 172.821 1.457 RESID 47 (G): CA 45.972 45.972 46.186 -0.214 RESID 47 (G): H 8.513 8.513 7.885 0.628 RESID 48 (M): N 120.460 120.460 120.775 -0.315 RESID 48 (M): HA 5.004 5.004 4.865 0.139 RESID 48 (M): CA 53.307 53.307 52.717 0.590 RESID 48 (M): CB 35.537 35.537 34.806 0.731 RESID 48 (M): H 8.056 8.056 7.936 0.120 RESID 50 (L): HA 4.151 4.151 4.093 0.058 RESID 50 (L): C 179.381 179.381 178.887 0.494 RESID 50 (L): CA 59.884 59.884 58.822 1.062 RESID 50 (L): CB 40.795 40.795 41.258 -0.464 RESID 51 (R): N 113.058 113.058 119.249 -6.191 RESID 51 (R): HA 3.826 3.826 3.759 0.067 RESID 51 (R): C 178.376 178.376 177.680 0.696 RESID 51 (R): CA 61.473 61.473 59.096 2.377 RESID 51 (R): CB 31.095 31.095 28.730 2.365 RESID 51 (R): H 8.076 8.076 8.498 -0.422 RESID 52 (A): N 118.144 118.144 123.415 -5.271 RESID 52 (A): HA 4.090 4.090 4.025 0.065 RESID 52 (A): C 180.673 180.673 179.772 0.901 RESID 52 (A): CA 54.971 54.971 54.875 0.096 RESID 52 (A): CB 18.918 18.918 18.188 0.730 RESID 52 (A): H 7.095 7.095 8.089 -0.994 RESID 53 (W): N 121.809 121.809 116.374 5.435 RESID 53 (W): HA 4.309 4.309 4.536 -0.227 RESID 53 (W): CA 62.932 62.932 58.034 4.898 RESID 53 (W): CB 28.512 28.512 28.621 -0.109 RESID 53 (W): H 8.608 8.608 7.835 0.773 RESID 54 (V): N 120.508 120.508 122.699 -2.191 RESID 54 (V): HA 2.844 2.844 2.772 0.072 RESID 54 (V): C 177.917 177.917 177.753 0.164 RESID 54 (V): CA 67.434 67.434 66.474 0.960 RESID 54 (V): CB 31.517 31.517 30.677 0.841 RESID 54 (V): H 8.352 8.352 6.971 1.381 RESID 55 (I): N 118.131 118.131 119.268 -1.137 RESID 55 (I): HA 3.327 3.327 3.497 -0.170 RESID 55 (I): CA 66.790 66.790 65.893 0.897 RESID 55 (I): CB 39.269 39.269 37.669 1.600 RESID 55 (I): H 7.574 7.574 8.304 -0.730 RESID 56 (K): N 120.517 120.517 121.032 -0.515 RESID 56 (K): HA 4.052 4.052 4.020 0.032 RESID 56 (K): C 179.574 179.574 178.453 1.121 RESID 56 (K): CA 60.575 60.575 60.133 0.442 RESID 56 (K): CB 33.131 33.131 32.308 0.823 RESID 56 (K): H 8.354 8.354 8.073 0.281 RESID 57 (C): N 116.239 116.239 117.625 -1.386 RESID 57 (C): HA 3.914 3.914 4.121 -0.207 RESID 57 (C): C 178.985 178.985 176.778 2.207 RESID 57 (C): CA 63.432 63.432 61.082 2.350 RESID 57 (C): CB 27.589 27.589 26.229 1.360 RESID 57 (C): H 8.501 8.501 8.136 0.365 RESID 58 (A): N 123.819 123.819 123.228 0.591 RESID 58 (A): HA 4.035 4.035 4.167 -0.132 RESID 58 (A): C 177.753 177.753 178.983 -1.230 RESID 58 (A): CA 56.077 56.077 55.447 0.630 RESID 58 (A): CB 18.229 18.229 17.562 0.667 RESID 58 (A): H 8.605 8.605 8.568 0.037 RESID 59 (H): N 115.595 115.595 116.311 -0.716 RESID 59 (H): HA 3.515 3.515 4.305 -0.790 RESID 59 (H): C 177.271 177.271 177.588 -0.317 RESID 59 (H): CA 60.700 60.700 59.190 1.510 RESID 59 (H): CB 27.791 27.791 29.805 -2.014 RESID 59 (H): H 8.132 8.132 8.547 -0.415 RESID 60 (E): N 117.847 117.847 120.414 -2.567 RESID 60 (E): HA 3.774 3.774 3.886 -0.112 RESID 60 (E): C 179.157 179.157 178.405 0.752 RESID 60 (E): CA 59.774 59.774 58.553 1.221 RESID 60 (E): CB 29.897 29.897 28.913 0.984 RESID 60 (E): H 8.623 8.623 7.585 1.038 RESID 61 (A): N 122.193 122.193 121.546 0.647 RESID 61 (A): HA 4.063 4.063 3.978 0.085 RESID 61 (A): CA 55.334 55.334 54.603 0.731 RESID 61 (A): CB 18.359 18.359 18.430 -0.071 RESID 61 (A): H 7.891 7.891 7.991 -0.100 RESID 62 (L): N 120.135 120.135 117.852 2.283 RESID 62 (L): HA 3.961 3.961 4.254 -0.293 RESID 62 (L): C 178.813 178.813 178.774 0.039 RESID 62 (L): CA 56.519 56.519 55.715 0.804 RESID 62 (L): CB 42.684 42.684 41.790 0.894 RESID 62 (L): H 7.080 7.080 7.415 -0.335 RESID 63 (E): N 118.288 118.288 119.711 -1.423 RESID 63 (E): HA 3.706 3.706 3.975 -0.269 RESID 63 (E): C 179.261 179.261 177.862 1.399 RESID 63 (E): CA 59.196 59.196 58.813 0.383 RESID 63 (E): CB 30.065 30.065 29.320 0.746 RESID 63 (E): H 7.594 7.594 7.959 -0.365 RESID 64 (K): N 116.167 116.167 118.398 -2.231 RESID 64 (K): HA 4.077 4.077 4.077 -0.000 RESID 64 (K): C 177.763 177.763 176.668 1.095 RESID 64 (K): H 7.342 7.342 7.761 -0.419 RESID 65 (N): N 113.899 113.899 115.823 -1.924 RESID 65 (N): HA 4.955 4.955 4.987 -0.032 RESID 65 (N): CA 50.853 50.853 50.166 0.688 RESID 65 (N): CB 39.463 39.463 40.128 -0.665 RESID 65 (N): H 7.480 7.480 7.695 -0.215 RESID 66 (P): HA 4.595 4.595 4.624 -0.029 RESID 66 (P): C 177.769 177.769 175.410 2.359 RESID 66 (P): CA 64.477 64.477 62.389 2.088 RESID 66 (P): CB 32.840 32.840 30.468 2.372 RESID 67 (K): N 115.189 115.189 121.302 -6.113 RESID 67 (K): HA 4.264 4.264 4.523 -0.259 RESID 67 (K): C 178.271 178.271 174.547 3.724 RESID 67 (K): CA 55.906 55.906 55.101 0.805 RESID 67 (K): CB 33.131 33.131 36.054 -2.923 RESID 67 (K): H 7.611 7.611 7.640 -0.029 RESID 68 (I): N 118.905 118.905 122.945 -4.040 RESID 68 (I): HA 4.170 4.170 5.177 -1.007 RESID 68 (I): C 177.006 177.006 174.905 2.101 RESID 68 (I): CA 63.373 63.373 59.530 3.843 RESID 68 (I): CB 39.916 39.916 39.130 0.786 RESID 68 (I): H 7.662 7.662 8.490 -0.828 RESID 69 (R): N 119.690 119.690 127.763 -8.073 RESID 69 (R): HA 4.956 4.956 4.785 0.171 RESID 69 (R): C 175.294 175.294 173.669 1.625 RESID 69 (R): CA 54.493 54.493 54.745 -0.252 RESID 69 (R): CB 31.487 31.487 33.794 -2.307 RESID 69 (R): H 9.018 9.018 9.328 -0.310 RESID 70 (E): N 116.461 116.461 122.967 -6.506 RESID 70 (E): HA 4.961 4.961 4.739 0.222 RESID 70 (E): C 174.398 174.398 174.741 -0.343 RESID 70 (E): CA 54.537 54.537 54.617 -0.080 RESID 70 (E): CB 32.850 32.850 32.287 0.563 RESID 70 (E): H 7.565 7.565 8.650 -1.085 RESID 71 (V): N 116.838 116.838 120.630 -3.792 RESID 71 (V): HA 4.461 4.461 4.456 0.005 RESID 71 (V): CA 61.024 61.024 60.027 0.997 RESID 71 (V): CB 35.777 35.777 36.485 -0.708 RESID 71 (V): H 8.946 8.946 8.643 0.303 RESID 72 (Y): N 125.566 125.566 120.985 4.581 RESID 72 (Y): HA 5.433 5.433 4.895 0.538 RESID 72 (Y): C 176.183 176.183 175.347 0.836 RESID 72 (Y): CA 57.950 57.950 57.814 0.136 RESID 72 (Y): CB 40.213 40.213 39.597 0.616 RESID 72 (Y): H 8.689 8.689 8.718 -0.029 RESID 73 (L): N 122.757 122.757 125.408 -2.651 RESID 73 (L): HA 5.020 5.020 4.878 0.142 RESID 73 (L): C 176.134 176.134 175.431 0.703 RESID 73 (L): CA 53.708 53.708 53.982 -0.274 RESID 73 (L): CB 46.349 46.349 45.024 1.325 RESID 73 (L): H 9.202 9.202 9.174 0.028 RESID 74 (K): N 124.941 124.941 126.682 -1.741 RESID 74 (K): HA 5.336 5.336 5.051 0.284 RESID 74 (K): CA 53.473 53.473 52.657 0.816 RESID 74 (K): CB 34.986 34.986 34.661 0.325 RESID 74 (K): H 9.205 9.205 8.646 0.559 RESID 75 (P): HA 3.959 3.959 2.404 1.555 RESID 75 (P): C 176.549 176.549 176.963 -0.414 RESID 75 (P): CA 63.450 63.450 62.168 1.282 RESID 75 (P): CB 32.618 32.618 31.965 0.653 RESID 76 (R): N 122.429 122.429 123.251 -0.822 RESID 76 (R): HA 4.408 4.408 4.092 0.316 RESID 76 (R): C 178.244 178.244 175.150 3.094 RESID 76 (R): CA 56.823 56.823 56.078 0.745 RESID 76 (R): CB 32.455 32.455 28.364 4.091 RESID 76 (R): H 10.063 10.063 7.862 2.201 RESID 77 (A): N 127.287 127.287 122.163 5.124 RESID 77 (A): HA 4.141 4.141 4.946 -0.805 RESID 77 (A): C 179.691 179.691 176.711 2.980 RESID 77 (A): CA 54.868 54.868 50.108 4.760 RESID 77 (A): CB 19.502 19.502 21.633 -2.131 RESID 77 (A): H 9.710 9.710 8.003 1.707 RESID 78 (V): N 118.326 118.326 112.695 5.631 RESID 78 (V): HA 4.021 4.021 4.269 -0.248 RESID 78 (V): CA 63.481 63.481 63.217 0.264 RESID 78 (V): CB 32.599 32.599 33.262 -0.663 RESID 78 (V): H 7.954 7.954 8.960 -1.006 RESID 79 (K): N 125.429 125.429 119.269 6.160 RESID 79 (K): CA 59.788 59.788 54.860 4.928 RESID 79 (K): H 8.695 8.695 9.279 -0.584 RESID 80 (N): HA 4.790 4.790 4.822 -0.032 RESID 80 (N): C 175.317 175.317 175.935 -0.618 RESID 80 (N): CA 53.704 53.704 54.687 -0.983 RESID 80 (N): CB 38.854 38.854 39.090 -0.236 RESID 81 (S): N 113.408 113.408 121.855 -8.447 RESID 81 (S): HA 4.408 4.408 4.613 -0.205 RESID 81 (S): CA 59.296 59.296 59.334 -0.038 RESID 81 (S): CB 64.171 64.171 64.176 -0.005 RESID 81 (S): H 7.715 7.715 8.477 -0.762 RESID 82 (S): N 117.894 117.894 119.417 -1.523 RESID 82 (S): HA 4.541 4.541 4.256 0.285 RESID 82 (S): C 174.196 174.196 173.464 0.732 RESID 82 (S): CA 58.767 58.767 61.133 -2.366 RESID 82 (S): CB 64.382 64.382 63.922 0.460 RESID 82 (S): H 8.472 8.472 8.194 0.278 RESID 83 (V): N 122.430 122.430 119.236 3.194 RESID 83 (V): HA 4.401 4.401 4.237 0.164 RESID 83 (V): C 174.614 174.614 173.821 0.793 RESID 83 (V): CA 62.532 62.532 60.859 1.673 RESID 83 (V): CB 34.388 34.388 33.968 0.421 RESID 83 (V): H 7.686 7.686 7.635 0.051 RESID 84 (Q): N 123.141 123.141 126.759 -3.618 RESID 84 (Q): HA 4.787 4.787 4.937 -0.150 RESID 84 (Q): C 174.077 174.077 174.348 -0.271 RESID 84 (Q): CA 55.073 55.073 55.029 0.044 RESID 84 (Q): CB 32.723 32.723 33.080 -0.357 RESID 84 (Q): H 8.287 8.287 8.505 -0.218 RESID 85 (F): N 121.281 121.281 121.807 -0.526 RESID 85 (F): HA 5.288 5.288 5.009 0.279 RESID 85 (F): C 175.063 175.063 174.918 0.145 RESID 85 (F): CA 57.435 57.435 56.526 0.909 RESID 85 (F): CB 41.208 41.208 42.770 -1.562 RESID 85 (F): H 9.241 9.241 9.656 -0.415 RESID 86 (H): N 125.300 125.300 122.647 2.653 RESID 86 (H): HA 4.747 4.747 4.892 -0.145 RESID 86 (H): C 172.315 172.315 173.503 -1.188 RESID 86 (H): CA 52.353 52.353 54.736 -2.383 RESID 86 (H): CB 30.085 30.085 31.474 -1.389 RESID 86 (H): H 9.340 9.340 8.836 0.504 RESID 87 (V): N 127.396 127.396 128.763 -1.367 RESID 87 (V): HA 4.223 4.223 5.226 -1.003 RESID 87 (V): C 173.887 173.887 172.995 0.892 RESID 87 (V): CA 61.138 61.138 58.458 2.680 RESID 87 (V): CB 31.976 31.976 34.903 -2.927 RESID 87 (V): H 8.722 8.722 9.053 -0.331 RESID 88 (I): N 127.814 127.814 130.535 -2.721 RESID 88 (I): HA 3.785 3.785 4.076 -0.291 RESID 88 (I): C 174.542 174.542 174.938 -0.396 RESID 88 (I): CA 60.420 60.420 59.323 1.097 RESID 88 (I): CB 41.068 41.068 38.151 2.917 RESID 88 (I): H 8.605 8.605 8.773 -0.168 RESID 89 (F): N 125.156 125.156 128.352 -3.196 RESID 89 (F): HA 5.681 5.681 5.264 0.417 RESID 89 (F): C 175.138 175.138 175.392 -0.254 RESID 89 (F): CA 53.319 53.319 55.311 -1.992 RESID 89 (F): CB 39.410 39.410 38.589 0.821 RESID 89 (F): H 7.872 7.872 8.838 -0.966 RESID 90 (D): N 125.113 125.113 126.619 -1.506 RESID 90 (D): HA 4.811 4.811 4.897 -0.086 RESID 90 (D): C 176.988 176.988 175.442 1.546 RESID 90 (D): CA 54.501 54.501 53.653 0.848 RESID 90 (D): CB 42.286 42.286 41.547 0.739 RESID 90 (D): H 8.740 8.740 9.298 -0.558 RESID 91 (E): N 124.589 124.589 126.879 -2.290 RESID 91 (E): HA 4.374 4.374 4.628 -0.254 RESID 91 (E): C 175.801 175.801 175.152 0.649 RESID 91 (E): CA 57.471 57.471 54.074 3.397 RESID 91 (E): CB 31.192 31.192 29.859 1.333 RESID 91 (E): H 9.028 9.028 8.126 0.902 N HA C CA CB H RESID 9 (A): 3.400 -0.711 2.129 1.967 -2.012 0.885 RESID 10 (V): 0.717 -0.259 0.588 1.010 -0.159 -0.768 RESID 11 (D): -2.924 -0.145 1.605 1.653 0.108 -0.334 RESID 12 (V): -0.929 -0.229 0.667 2.386 -2.054 0.083 RESID 13 (E): 6.408 -0.044 0.578 0.684 -0.170 0.284 RESID 14 (I): 6.848 -0.529 -0.046 -0.545 1.061 -0.470 RESID 15 (H): -0.455 0.375 1.133 0.764 -1.537 -0.735 RESID 16 (F): -8.693 0.685 ----- -3.303 1.646 -0.718 RESID 17 (P): ----- -0.099 2.337 1.142 -0.770 ----- RESID 18 (L): 6.241 -0.549 1.461 4.190 3.605 0.884 RESID 19 (K): -5.329 -0.516 2.376 2.795 -1.793 0.704 RESID 20 (R): -5.128 -0.101 0.788 0.515 -1.242 -0.793 RESID 21 (I): 0.721 0.122 -1.005 -2.544 1.657 0.153 RESID 22 (A): 2.853 -0.132 0.174 1.024 1.013 -0.368 RESID 23 (A): -1.219 0.076 0.255 -1.056 0.723 -0.858 RESID 24 (E): 4.049 -0.220 1.304 2.605 0.107 0.719 RESID 25 (G): -1.020 ----- 0.247 0.009 ----- -0.204 RESID 26 (Y): -2.657 0.256 -1.321 -1.030 -0.198 -1.095 RESID 27 (A): 3.710 -0.506 -0.649 -0.603 -0.143 -1.086 RESID 28 (E): -5.180 0.427 ----- -4.144 1.065 -1.091 RESID 29 (D): 1.916 0.087 -1.222 -2.871 0.544 -1.094 RESID 30 (E): 10.596 -0.206 -0.615 0.447 0.058 1.356 RESID 31 (L): -0.890 0.080 2.189 1.075 -0.257 0.523 RESID 32 (L): -0.775 -0.321 0.015 1.991 0.815 -1.368 RESID 33 (L): -4.573 0.034 3.500 0.460 0.352 -0.817 RESID 34 (N): 3.005 0.200 0.966 0.067 0.004 0.405 RESID 35 (Q): -0.275 0.314 -0.650 -1.693 1.033 -0.433 RESID 36 (M): -2.144 0.295 -1.512 -1.613 -0.320 -0.340 RESID 37 (G): -0.616 ----- 0.683 1.224 ----- -0.137 RESID 38 (K): 0.198 0.298 -2.700 -2.313 -0.761 0.943 RESID 39 (V): 7.701 0.225 ----- -2.214 1.718 -0.725 RESID 40 (N): 9.686 -0.087 0.877 -0.255 -0.288 0.498 RESID 41 (D): -1.989 0.629 1.806 1.226 3.233 -0.152 RESID 42 (T): 2.610 0.248 ----- -5.258 1.898 -0.214 RESID 43 (P): ----- -0.114 -0.725 0.791 3.370 ----- RESID 44 (E): -1.905 -0.426 0.310 2.864 0.197 0.307 RESID 45 (E): 2.776 -0.141 -0.070 -1.998 1.327 -0.311 RESID 46 (E): 2.262 -0.915 1.517 1.907 -1.854 0.444 RESID 47 (G): -5.850 ----- 1.457 -0.214 ----- 0.628 RESID 48 (M): -0.315 0.139 ----- 0.590 0.731 0.120 RESID 50 (L): ----- 0.058 0.494 1.062 -0.464 ----- RESID 51 (R): -6.191 0.067 0.696 2.377 2.365 -0.422 RESID 52 (A): -5.271 0.065 0.901 0.096 0.730 -0.994 RESID 53 (W): 5.435 -0.227 ----- 4.898 -0.109 0.773 RESID 54 (V): -2.191 0.072 0.164 0.960 0.841 1.381 RESID 55 (I): -1.137 -0.170 ----- 0.897 1.600 -0.730 RESID 56 (K): -0.515 0.032 1.121 0.442 0.823 0.281 RESID 57 (C): -1.386 -0.207 2.207 2.350 1.360 0.365 RESID 58 (A): 0.591 -0.132 -1.230 0.630 0.667 0.037 RESID 59 (H): -0.716 -0.790 -0.317 1.510 -2.014 -0.415 RESID 60 (E): -2.567 -0.112 0.752 1.221 0.984 1.038 RESID 61 (A): 0.647 0.085 ----- 0.731 -0.071 -0.100 RESID 62 (L): 2.283 -0.293 0.039 0.804 0.894 -0.335 RESID 63 (E): -1.423 -0.269 1.399 0.383 0.746 -0.365 RESID 64 (K): -2.231 -0.000 1.095 ----- ----- -0.419 RESID 65 (N): -1.924 -0.032 ----- 0.688 -0.665 -0.215 RESID 66 (P): ----- -0.029 2.359 2.088 2.372 ----- RESID 67 (K): -6.113 -0.259 3.724 0.805 -2.923 -0.029 RESID 68 (I): -4.040 -1.007 2.101 3.843 0.786 -0.828 RESID 69 (R): -8.073 0.171 1.625 -0.252 -2.307 -0.310 RESID 70 (E): -6.506 0.222 -0.343 -0.080 0.563 -1.085 RESID 71 (V): -3.792 0.005 ----- 0.997 -0.708 0.303 RESID 72 (Y): 4.581 0.538 0.836 0.136 0.616 -0.029 RESID 73 (L): -2.651 0.142 0.703 -0.274 1.325 0.028 RESID 74 (K): -1.741 0.284 ----- 0.816 0.325 0.559 RESID 75 (P): ----- 1.555 -0.414 1.282 0.653 ----- RESID 76 (R): -0.822 0.316 3.094 0.745 4.091 2.201 RESID 77 (A): 5.124 -0.805 2.980 4.760 -2.131 1.707 RESID 78 (V): 5.631 -0.248 ----- 0.264 -0.663 -1.006 RESID 79 (K): 6.160 ----- ----- 4.928 ----- -0.584 RESID 80 (N): ----- -0.032 -0.618 -0.983 -0.236 ----- RESID 81 (S): -8.447 -0.205 ----- -0.038 -0.005 -0.762 RESID 82 (S): -1.523 0.285 0.732 -2.366 0.460 0.278 RESID 83 (V): 3.194 0.164 0.793 1.673 0.421 0.051 RESID 84 (Q): -3.618 -0.150 -0.271 0.044 -0.357 -0.218 RESID 85 (F): -0.526 0.279 0.145 0.909 -1.562 -0.415 RESID 86 (H): 2.653 -0.145 -1.188 -2.383 -1.389 0.504 RESID 87 (V): -1.367 -1.003 0.892 2.680 -2.927 -0.331 RESID 88 (I): -2.721 -0.291 -0.396 1.097 2.917 -0.168 RESID 89 (F): -3.196 0.417 -0.254 -1.992 0.821 -0.966 RESID 90 (D): -1.506 -0.086 1.546 0.848 0.739 -0.558 RESID 91 (E): -2.290 -0.254 0.649 3.397 1.333 0.902 DATA CS_STAT_INFO N RMS: 4.109 ppm Count: 76 Average Difference: 0.334 +/- 4.123 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 84 Average Difference: 0.052 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.395 ppm Count: 69 Average Difference: -0.651 +/- 1.243 ppm DATA CS_STAT_INFO CA RMS: 1.973 ppm Count: 82 Average Difference: -0.534 +/- 1.911 ppm DATA CS_STAT_INFO CB RMS: 1.456 ppm Count: 78 Average Difference: -0.291 +/- 1.435 ppm DATA CS_STAT_INFO HN RMS: 0.722 ppm Count: 76 Average Difference: 0.080 +/- 0.722 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.352 4.352 4.563 -0.211 RESID 8 (P): C 176.467 176.467 175.582 0.885 RESID 8 (P): CA 63.363 63.363 62.611 0.752 RESID 8 (P): CB 32.389 32.389 29.179 3.210 RESID 9 (A): N 124.419 124.419 125.573 -1.154 RESID 9 (A): HA 4.407 4.407 4.907 -0.500 RESID 9 (A): C 177.826 177.826 177.125 0.701 RESID 9 (A): CA 52.552 52.552 51.346 1.206 RESID 9 (A): CB 19.854 19.854 20.076 -0.222 RESID 9 (A): H 8.301 8.301 8.373 -0.072 RESID 10 (V): N 120.778 120.778 124.719 -3.941 RESID 10 (V): HA 4.159 4.159 4.197 -0.038 RESID 10 (V): C 175.233 175.233 174.518 0.715 RESID 10 (V): CA 62.133 62.133 61.205 0.928 RESID 10 (V): CB 33.820 33.820 34.002 -0.182 RESID 10 (V): H 8.095 8.095 8.898 -0.803 RESID 11 (D): N 125.133 125.133 127.486 -2.353 RESID 11 (D): HA 5.032 5.032 4.998 0.034 RESID 11 (D): C 176.892 176.892 174.886 2.006 RESID 11 (D): CA 54.593 54.593 53.117 1.476 RESID 11 (D): CB 42.662 42.662 42.842 -0.180 RESID 11 (D): H 8.285 8.285 8.488 -0.203 RESID 12 (V): N 124.553 124.553 123.822 0.731 RESID 12 (V): HA 4.125 4.125 4.383 -0.258 RESID 12 (V): C 175.226 175.226 174.214 1.012 RESID 12 (V): CA 62.622 62.622 60.036 2.586 RESID 12 (V): CB 33.328 33.328 35.508 -2.179 RESID 12 (V): H 8.615 8.615 8.034 0.581 RESID 13 (E): N 130.776 130.776 123.760 7.016 RESID 13 (E): HA 5.091 5.091 5.192 -0.101 RESID 13 (E): C 175.853 175.853 175.279 0.574 RESID 13 (E): CA 56.269 56.269 55.247 1.022 RESID 13 (E): CB 31.636 31.636 31.582 0.054 RESID 13 (E): H 8.796 8.796 8.570 0.226 RESID 14 (I): N 128.969 128.969 124.831 4.138 RESID 14 (I): HA 4.373 4.373 4.482 -0.109 RESID 14 (I): C 174.048 174.048 173.687 0.361 RESID 14 (I): CA 58.779 58.779 59.727 -0.948 RESID 14 (I): CB 41.986 41.986 41.127 0.859 RESID 14 (I): H 8.602 8.602 9.209 -0.607 RESID 15 (H): N 124.354 124.354 126.609 -2.255 RESID 15 (H): HA 5.254 5.254 4.896 0.358 RESID 15 (H): C 174.830 174.830 174.104 0.726 RESID 15 (H): CA 54.387 54.387 53.733 0.655 RESID 15 (H): CB 30.504 30.504 31.828 -1.324 RESID 15 (H): H 8.926 8.926 9.136 -0.210 RESID 16 (F): N 117.887 117.887 125.958 -8.071 RESID 16 (F): HA 5.601 5.601 4.943 0.658 RESID 16 (F): CA 51.560 51.560 53.264 -1.704 RESID 16 (F): CB 42.990 42.990 40.672 2.317 RESID 16 (F): H 8.758 8.758 9.058 -0.300 RESID 17 (P): HA 4.759 4.759 5.039 -0.280 RESID 17 (P): C 178.833 178.833 177.214 1.619 RESID 17 (P): CA 63.058 63.058 62.056 1.002 RESID 17 (P): CB 31.960 31.960 32.905 -0.945 RESID 18 (L): N 131.092 131.092 122.655 8.437 RESID 18 (L): HA 3.746 3.746 4.005 -0.259 RESID 18 (L): C 177.657 177.657 177.147 0.510 RESID 18 (L): CA 59.042 59.042 57.531 1.511 RESID 18 (L): CB 43.774 43.774 42.355 1.419 RESID 18 (L): H 9.189 9.189 8.803 0.386 RESID 19 (K): N 113.358 113.358 113.957 -0.599 RESID 19 (K): HA 3.915 3.915 4.337 -0.422 RESID 19 (K): C 179.580 179.580 176.417 3.163 RESID 19 (K): CA 59.475 59.475 56.610 2.865 RESID 19 (K): CB 32.676 32.676 31.574 1.102 RESID 19 (K): H 8.967 8.967 7.842 1.125 RESID 20 (R): N 113.649 113.649 118.561 -4.912 RESID 20 (R): HA 4.352 4.352 4.449 -0.097 RESID 20 (R): C 179.148 179.148 176.958 2.190 RESID 20 (R): CA 57.803 57.803 57.069 0.734 RESID 20 (R): CB 31.130 31.130 32.925 -1.795 RESID 20 (R): H 7.118 7.118 7.918 -0.800 RESID 21 (I): N 117.305 117.305 116.369 0.936 RESID 21 (I): HA 4.318 4.318 4.252 0.066 RESID 21 (I): C 175.336 175.336 175.608 -0.272 RESID 21 (I): CA 59.592 59.592 61.905 -2.313 RESID 21 (I): CB 39.017 39.017 37.822 1.195 RESID 21 (I): H 7.752 7.752 7.747 0.005 RESID 22 (A): N 123.637 123.637 118.749 4.888 RESID 22 (A): HA 4.087 4.087 4.262 -0.175 RESID 22 (A): C 177.701 177.701 176.561 1.140 RESID 22 (A): CA 53.390 53.390 50.735 2.655 RESID 22 (A): CB 20.048 20.048 19.131 0.917 RESID 22 (A): H 7.759 7.759 7.304 0.455 RESID 23 (A): N 120.182 120.182 121.851 -1.669 RESID 23 (A): HA 4.285 4.285 4.552 -0.267 RESID 23 (A): C 178.285 178.285 177.579 0.706 RESID 23 (A): CA 52.906 52.906 53.368 -0.462 RESID 23 (A): CB 20.190 20.190 20.535 -0.345 RESID 23 (A): H 6.732 6.732 7.696 -0.964 RESID 24 (E): N 119.837 119.837 114.819 5.018 RESID 24 (E): HA 4.165 4.165 4.355 -0.190 RESID 24 (E): C 179.026 179.026 176.901 2.125 RESID 24 (E): CA 59.482 59.482 55.958 3.524 RESID 24 (E): CB 29.977 29.977 30.445 -0.468 RESID 24 (E): H 8.830 8.830 7.609 1.221 RESID 25 (G): N 107.505 107.505 108.331 -0.826 RESID 25 (G): C 176.338 176.338 175.605 0.733 RESID 25 (G): CA 46.077 46.077 46.798 -0.721 RESID 25 (G): H 8.425 8.425 8.642 -0.217 RESID 26 (Y): N 119.505 119.505 121.783 -2.278 RESID 26 (Y): HA 4.256 4.256 3.978 0.278 RESID 26 (Y): C 176.005 176.005 177.432 -1.427 RESID 26 (Y): CA 60.714 60.714 61.603 -0.889 RESID 26 (Y): CB 37.497 37.497 37.569 -0.072 RESID 26 (Y): H 7.262 7.262 7.791 -0.529 RESID 27 (A): N 122.574 122.574 119.448 3.126 RESID 27 (A): HA 3.464 3.464 3.954 -0.490 RESID 27 (A): C 178.550 178.550 179.716 -1.166 RESID 27 (A): CA 54.172 54.172 54.815 -0.643 RESID 27 (A): CB 18.075 18.075 18.003 0.072 RESID 27 (A): H 6.867 6.867 7.802 -0.935 RESID 28 (E): N 114.244 114.244 118.762 -4.518 RESID 28 (E): HA 4.339 4.339 3.721 0.618 RESID 28 (E): CA 55.252 55.252 59.781 -4.529 RESID 28 (E): CB 30.445 30.445 29.114 1.331 RESID 28 (E): H 7.285 7.285 8.311 -1.026 RESID 29 (D): N 120.177 120.177 118.123 2.054 RESID 29 (D): HA 4.457 4.457 4.342 0.115 RESID 29 (D): C 177.771 177.771 178.995 -1.224 RESID 29 (D): CA 54.448 54.448 57.135 -2.687 RESID 29 (D): CB 41.689 41.689 41.051 0.638 RESID 29 (D): H 7.083 7.083 8.229 -1.146 RESID 30 (E): N 129.724 129.724 119.239 10.485 RESID 30 (E): HA 3.962 3.962 4.274 -0.312 RESID 30 (E): C 178.184 178.184 178.975 -0.791 RESID 30 (E): CA 59.356 59.356 58.766 0.591 RESID 30 (E): CB 30.281 30.281 30.309 -0.028 RESID 30 (E): H 9.081 9.081 7.738 1.343 RESID 31 (L): N 120.990 120.990 121.337 -0.347 RESID 31 (L): HA 4.159 4.159 4.126 0.033 RESID 31 (L): C 180.910 180.910 179.148 1.762 RESID 31 (L): CA 59.080 59.080 58.000 1.080 RESID 31 (L): CB 41.682 41.682 42.319 -0.637 RESID 31 (L): H 8.323 8.323 7.974 0.349 RESID 32 (L): N 116.856 116.856 118.724 -1.868 RESID 32 (L): HA 3.952 3.952 4.405 -0.453 RESID 32 (L): C 179.086 179.086 179.435 -0.349 RESID 32 (L): CA 58.018 58.018 56.274 1.744 RESID 32 (L): CB 40.951 40.951 40.124 0.827 RESID 32 (L): H 7.225 7.225 8.539 -1.314 RESID 33 (L): N 117.769 117.769 122.881 -5.112 RESID 33 (L): HA 3.922 3.922 3.906 0.016 RESID 33 (L): C 181.207 181.207 177.772 3.435 RESID 33 (L): CA 58.810 58.810 58.536 0.274 RESID 33 (L): CB 42.112 42.112 41.567 0.545 RESID 33 (L): H 6.943 6.943 8.035 -1.092 RESID 34 (N): N 118.848 118.848 115.745 3.103 RESID 34 (N): HA 4.536 4.536 4.352 0.184 RESID 34 (N): C 178.881 178.881 177.993 0.888 RESID 34 (N): CA 56.303 56.303 56.329 -0.026 RESID 34 (N): CB 38.580 38.580 38.601 -0.021 RESID 34 (N): H 8.320 8.320 7.919 0.401 RESID 35 (Q): N 118.808 118.808 118.948 -0.140 RESID 35 (Q): HA 4.347 4.347 4.079 0.268 RESID 35 (Q): C 177.483 177.483 178.138 -0.655 RESID 35 (Q): CA 57.275 57.275 59.441 -2.166 RESID 35 (Q): CB 29.878 29.878 29.139 0.739 RESID 35 (Q): H 8.053 8.053 8.554 -0.501 RESID 36 (M): N 116.334 116.334 118.332 -1.998 RESID 36 (M): HA 4.718 4.718 4.338 0.380 RESID 36 (M): C 177.424 177.424 179.032 -1.608 RESID 36 (M): CA 54.879 54.879 57.198 -2.319 RESID 36 (M): CB 31.263 31.263 31.382 -0.119 RESID 36 (M): H 7.596 7.596 8.187 -0.591 RESID 37 (G): N 106.238 106.238 106.222 0.016 RESID 37 (G): C 175.666 175.666 175.072 0.594 RESID 37 (G): CA 47.573 47.573 46.464 1.109 RESID 37 (G): H 7.827 7.827 8.207 -0.380 RESID 38 (K): N 120.688 120.688 120.645 0.043 RESID 38 (K): HA 4.413 4.413 4.157 0.256 RESID 38 (K): C 176.395 176.395 179.124 -2.729 RESID 38 (K): CA 56.332 56.332 58.308 -1.976 RESID 38 (K): CB 32.091 32.091 32.738 -0.647 RESID 38 (K): H 8.543 8.543 7.538 1.005 RESID 39 (V): N 123.143 123.143 114.825 8.318 RESID 39 (V): HA 4.077 4.077 3.755 0.322 RESID 39 (V): CA 62.829 62.829 64.898 -2.069 RESID 39 (V): CB 33.710 33.710 32.259 1.451 RESID 39 (V): H 7.711 7.711 8.338 -0.627 RESID 40 (N): N 125.464 125.464 115.674 9.790 RESID 40 (N): HA 4.783 4.783 4.859 -0.076 RESID 40 (N): C 174.870 174.870 173.904 0.966 RESID 40 (N): CA 53.494 53.494 54.165 -0.671 RESID 40 (N): CB 40.393 40.393 40.356 0.037 RESID 40 (N): H 8.692 8.692 8.163 0.529 RESID 41 (D): N 116.195 116.195 118.126 -1.931 RESID 41 (D): HA 5.133 5.133 4.447 0.686 RESID 41 (D): C 177.048 177.048 175.513 1.535 RESID 41 (D): CA 56.422 56.422 55.190 1.232 RESID 41 (D): CB 43.353 43.353 39.945 3.408 RESID 41 (D): H 8.403 8.403 8.711 -0.308 RESID 42 (T): N 111.139 111.139 107.607 3.532 RESID 42 (T): HA 4.646 4.646 4.394 0.252 RESID 42 (T): CA 57.844 57.844 62.923 -5.079 RESID 42 (T): CB 70.269 70.269 67.923 2.346 RESID 42 (T): H 7.532 7.532 7.683 -0.151 RESID 43 (P): HA 4.534 4.534 4.590 -0.056 RESID 43 (P): C 175.550 175.550 176.324 -0.774 RESID 43 (P): CA 63.124 63.124 61.854 1.270 RESID 43 (P): CB 34.450 34.450 30.494 3.956 RESID 44 (E): N 121.809 121.809 121.468 0.341 RESID 44 (E): HA 4.138 4.138 4.250 -0.112 RESID 44 (E): C 176.266 176.266 176.098 0.168 RESID 44 (E): CA 58.583 58.583 55.911 2.672 RESID 44 (E): CB 30.878 30.878 30.091 0.787 RESID 44 (E): H 8.515 8.515 8.167 0.348 RESID 45 (E): N 122.167 122.167 123.377 -1.210 RESID 45 (E): HA 4.352 4.352 4.546 -0.194 RESID 45 (E): C 175.468 175.468 175.781 -0.313 RESID 45 (E): CA 54.805 54.805 54.761 0.044 RESID 45 (E): CB 32.425 32.425 30.447 1.978 RESID 45 (E): H 8.406 8.406 8.357 0.049 RESID 46 (E): N 123.100 123.100 121.225 1.875 RESID 46 (E): HA 3.748 3.748 3.989 -0.241 RESID 46 (E): C 177.108 177.108 175.683 1.425 RESID 46 (E): CA 57.786 57.786 57.559 0.227 RESID 46 (E): CB 28.617 28.617 27.861 0.756 RESID 46 (E): H 8.729 8.729 9.157 -0.428 RESID 47 (G): N 102.684 102.684 103.989 -1.305 RESID 47 (G): C 174.278 174.278 173.044 1.234 RESID 47 (G): CA 45.972 45.972 44.837 1.135 RESID 47 (G): H 8.513 8.513 7.909 0.604 RESID 48 (M): N 120.460 120.460 122.454 -1.994 RESID 48 (M): HA 5.004 5.004 4.918 0.086 RESID 48 (M): CA 53.307 53.307 52.674 0.633 RESID 48 (M): CB 35.537 35.537 33.171 2.366 RESID 48 (M): H 8.056 8.056 8.401 -0.345 RESID 50 (L): HA 4.151 4.151 3.968 0.183 RESID 50 (L): C 179.381 179.381 178.729 0.652 RESID 50 (L): CA 59.884 59.884 57.878 2.006 RESID 50 (L): CB 40.795 40.795 40.707 0.088 RESID 51 (R): N 113.058 113.058 119.511 -6.453 RESID 51 (R): HA 3.826 3.826 3.726 0.100 RESID 51 (R): C 178.376 178.376 177.898 0.478 RESID 51 (R): CA 61.473 61.473 59.610 1.863 RESID 51 (R): CB 31.095 31.095 29.655 1.440 RESID 51 (R): H 8.076 8.076 8.405 -0.329 RESID 52 (A): N 118.144 118.144 121.594 -3.450 RESID 52 (A): HA 4.090 4.090 4.051 0.039 RESID 52 (A): C 180.673 180.673 179.816 0.857 RESID 52 (A): CA 54.971 54.971 54.881 0.090 RESID 52 (A): CB 18.918 18.918 17.916 1.002 RESID 52 (A): H 7.095 7.095 7.684 -0.589 RESID 53 (W): N 121.809 121.809 117.222 4.587 RESID 53 (W): HA 4.309 4.309 4.543 -0.234 RESID 53 (W): CA 62.932 62.932 58.569 4.363 RESID 53 (W): CB 28.512 28.512 28.648 -0.137 RESID 53 (W): H 8.608 8.608 7.803 0.805 RESID 54 (V): N 120.508 120.508 122.430 -1.922 RESID 54 (V): HA 2.844 2.844 2.840 0.004 RESID 54 (V): C 177.917 177.917 178.096 -0.179 RESID 54 (V): CA 67.434 67.434 66.249 1.185 RESID 54 (V): CB 31.517 31.517 31.025 0.492 RESID 54 (V): H 8.352 8.352 7.055 1.297 RESID 55 (I): N 118.131 118.131 119.708 -1.577 RESID 55 (I): HA 3.327 3.327 3.641 -0.314 RESID 55 (I): CA 66.790 66.790 65.854 0.936 RESID 55 (I): CB 39.269 39.269 37.384 1.885 RESID 55 (I): H 7.574 7.574 7.984 -0.410 RESID 56 (K): N 120.517 120.517 120.455 0.062 RESID 56 (K): HA 4.052 4.052 4.112 -0.060 RESID 56 (K): C 179.574 179.574 179.328 0.246 RESID 56 (K): CA 60.575 60.575 59.952 0.623 RESID 56 (K): CB 33.131 33.131 32.092 1.039 RESID 56 (K): H 8.354 8.354 8.224 0.130 RESID 57 (C): N 116.239 116.239 117.759 -1.520 RESID 57 (C): HA 3.914 3.914 4.190 -0.276 RESID 57 (C): C 178.985 178.985 176.865 2.120 RESID 57 (C): CA 63.432 63.432 62.787 0.645 RESID 57 (C): CB 27.589 27.589 27.186 0.403 RESID 57 (C): H 8.501 8.501 8.374 0.127 RESID 58 (A): N 123.819 123.819 122.418 1.401 RESID 58 (A): HA 4.035 4.035 4.165 -0.130 RESID 58 (A): C 177.753 177.753 178.623 -0.870 RESID 58 (A): CA 56.077 56.077 55.249 0.828 RESID 58 (A): CB 18.229 18.229 18.175 0.054 RESID 58 (A): H 8.605 8.605 8.266 0.339 RESID 59 (H): N 115.595 115.595 119.326 -3.731 RESID 59 (H): HA 3.515 3.515 3.989 -0.474 RESID 59 (H): C 177.271 177.271 177.360 -0.089 RESID 59 (H): CA 60.700 60.700 59.651 1.049 RESID 59 (H): CB 27.791 27.791 30.088 -2.297 RESID 59 (H): H 8.132 8.132 8.877 -0.745 RESID 60 (E): N 117.847 117.847 117.866 -0.019 RESID 60 (E): HA 3.774 3.774 3.882 -0.108 RESID 60 (E): C 179.157 179.157 178.312 0.845 RESID 60 (E): CA 59.774 59.774 58.420 1.354 RESID 60 (E): CB 29.897 29.897 29.227 0.670 RESID 60 (E): H 8.623 8.623 8.252 0.371 RESID 61 (A): N 122.193 122.193 121.946 0.247 RESID 61 (A): HA 4.063 4.063 4.166 -0.103 RESID 61 (A): CA 55.334 55.334 54.428 0.906 RESID 61 (A): CB 18.359 18.359 18.888 -0.529 RESID 61 (A): H 7.891 7.891 7.664 0.227 RESID 62 (L): N 120.135 120.135 118.894 1.241 RESID 62 (L): HA 3.961 3.961 3.929 0.032 RESID 62 (L): C 178.813 178.813 178.649 0.164 RESID 62 (L): CA 56.519 56.519 56.409 0.110 RESID 62 (L): CB 42.684 42.684 41.473 1.211 RESID 62 (L): H 7.080 7.080 8.113 -1.033 RESID 63 (E): N 118.288 118.288 118.848 -0.560 RESID 63 (E): HA 3.706 3.706 3.982 -0.276 RESID 63 (E): C 179.261 179.261 177.644 1.617 RESID 63 (E): CA 59.196 59.196 58.562 0.633 RESID 63 (E): CB 30.065 30.065 29.375 0.690 RESID 63 (E): H 7.594 7.594 7.993 -0.399 RESID 64 (K): N 116.167 116.167 119.031 -2.864 RESID 64 (K): HA 4.077 4.077 4.169 -0.092 RESID 64 (K): C 177.763 177.763 176.639 1.124 RESID 64 (K): H 7.342 7.342 7.537 -0.195 RESID 65 (N): N 113.899 113.899 117.436 -3.537 RESID 65 (N): HA 4.955 4.955 4.995 -0.040 RESID 65 (N): CA 50.853 50.853 50.089 0.764 RESID 65 (N): CB 39.463 39.463 40.146 -0.683 RESID 65 (N): H 7.480 7.480 7.779 -0.299 RESID 66 (P): HA 4.595 4.595 4.686 -0.091 RESID 66 (P): C 177.769 177.769 175.413 2.356 RESID 66 (P): CA 64.477 64.477 62.342 2.135 RESID 66 (P): CB 32.840 32.840 30.495 2.345 RESID 67 (K): N 115.189 115.189 119.439 -4.250 RESID 67 (K): HA 4.264 4.264 4.598 -0.334 RESID 67 (K): C 178.271 178.271 174.719 3.552 RESID 67 (K): CA 55.906 55.906 54.715 1.191 RESID 67 (K): CB 33.131 33.131 35.998 -2.867 RESID 67 (K): H 7.611 7.611 7.565 0.046 RESID 68 (I): N 118.905 118.905 123.005 -4.100 RESID 68 (I): HA 4.170 4.170 5.256 -1.086 RESID 68 (I): C 177.006 177.006 174.923 2.083 RESID 68 (I): CA 63.373 63.373 59.834 3.539 RESID 68 (I): CB 39.916 39.916 39.667 0.249 RESID 68 (I): H 7.662 7.662 8.553 -0.891 RESID 69 (R): N 119.690 119.690 129.526 -9.836 RESID 69 (R): HA 4.956 4.956 4.675 0.281 RESID 69 (R): C 175.294 175.294 173.735 1.559 RESID 69 (R): CA 54.493 54.493 55.051 -0.558 RESID 69 (R): CB 31.487 31.487 34.616 -3.129 RESID 69 (R): H 9.018 9.018 9.236 -0.218 RESID 70 (E): N 116.461 116.461 124.147 -7.686 RESID 70 (E): HA 4.961 4.961 4.884 0.077 RESID 70 (E): C 174.398 174.398 174.516 -0.118 RESID 70 (E): CA 54.537 54.537 54.693 -0.156 RESID 70 (E): CB 32.850 32.850 32.537 0.313 RESID 70 (E): H 7.565 7.565 8.586 -1.021 RESID 71 (V): N 116.838 116.838 119.656 -2.818 RESID 71 (V): HA 4.461 4.461 4.227 0.234 RESID 71 (V): CA 61.024 61.024 59.718 1.306 RESID 71 (V): CB 35.777 35.777 36.097 -0.320 RESID 71 (V): H 8.946 8.946 8.634 0.312 RESID 72 (Y): N 125.566 125.566 119.672 5.894 RESID 72 (Y): HA 5.433 5.433 4.773 0.660 RESID 72 (Y): C 176.183 176.183 173.973 2.210 RESID 72 (Y): CA 57.950 57.950 55.042 2.908 RESID 72 (Y): CB 40.213 40.213 39.302 0.911 RESID 72 (Y): H 8.689 8.689 7.724 0.965 RESID 73 (L): N 122.757 122.757 123.095 -0.338 RESID 73 (L): HA 5.020 5.020 4.818 0.202 RESID 73 (L): C 176.134 176.134 175.927 0.207 RESID 73 (L): CA 53.708 53.708 54.038 -0.330 RESID 73 (L): CB 46.349 46.349 45.406 0.943 RESID 73 (L): H 9.202 9.202 8.976 0.226 RESID 74 (K): N 124.941 124.941 120.940 4.001 RESID 74 (K): HA 5.336 5.336 5.085 0.251 RESID 74 (K): CA 53.473 53.473 53.053 0.420 RESID 74 (K): CB 34.986 34.986 36.160 -1.174 RESID 74 (K): H 9.205 9.205 8.649 0.556 RESID 75 (P): HA 3.959 3.959 2.567 1.392 RESID 75 (P): C 176.549 176.549 177.177 -0.628 RESID 75 (P): CA 63.450 63.450 61.786 1.664 RESID 75 (P): CB 32.618 32.618 32.133 0.485 RESID 76 (R): N 122.429 122.429 117.890 4.539 RESID 76 (R): HA 4.408 4.408 3.905 0.503 RESID 76 (R): C 178.244 178.244 176.407 1.837 RESID 76 (R): CA 56.823 56.823 56.428 0.395 RESID 76 (R): CB 32.455 32.455 29.833 2.622 RESID 76 (R): H 10.063 10.063 8.088 1.975 RESID 77 (A): N 127.287 127.287 119.610 7.677 RESID 77 (A): HA 4.141 4.141 4.397 -0.256 RESID 77 (A): C 179.691 179.691 176.326 3.365 RESID 77 (A): CA 54.868 54.868 52.590 2.278 RESID 77 (A): CB 19.502 19.502 18.358 1.144 RESID 77 (A): H 9.710 9.710 7.506 2.204 RESID 78 (V): N 118.326 118.326 122.463 -4.137 RESID 78 (V): HA 4.021 4.021 4.288 -0.267 RESID 78 (V): CA 63.481 63.481 63.940 -0.459 RESID 78 (V): CB 32.599 32.599 34.367 -1.768 RESID 78 (V): H 7.954 7.954 9.664 -1.710 RESID 79 (K): N 125.429 125.429 119.256 6.173 RESID 79 (K): CA 59.788 59.788 55.371 4.417 RESID 79 (K): H 8.695 8.695 8.795 -0.100 RESID 80 (N): HA 4.790 4.790 4.555 0.235 RESID 80 (N): C 175.317 175.317 175.913 -0.596 RESID 80 (N): CA 53.704 53.704 54.338 -0.634 RESID 80 (N): CB 38.854 38.854 38.944 -0.090 RESID 81 (S): N 113.408 113.408 122.294 -8.886 RESID 81 (S): HA 4.408 4.408 4.505 -0.097 RESID 81 (S): CA 59.296 59.296 60.821 -1.524 RESID 81 (S): CB 64.171 64.171 64.019 0.152 RESID 81 (S): H 7.715 7.715 8.992 -1.277 RESID 82 (S): N 117.894 117.894 113.177 4.717 RESID 82 (S): HA 4.541 4.541 4.552 -0.011 RESID 82 (S): C 174.196 174.196 172.424 1.772 RESID 82 (S): CA 58.767 58.767 58.549 0.218 RESID 82 (S): CB 64.382 64.382 63.165 1.217 RESID 82 (S): H 8.472 8.472 8.023 0.449 RESID 83 (V): N 122.430 122.430 122.836 -0.406 RESID 83 (V): HA 4.401 4.401 4.499 -0.098 RESID 83 (V): C 174.614 174.614 173.617 0.997 RESID 83 (V): CA 62.532 62.532 60.610 1.922 RESID 83 (V): CB 34.388 34.388 33.374 1.014 RESID 83 (V): H 7.686 7.686 7.789 -0.103 RESID 84 (Q): N 123.141 123.141 127.087 -3.946 RESID 84 (Q): HA 4.787 4.787 5.235 -0.448 RESID 84 (Q): C 174.077 174.077 175.132 -1.055 RESID 84 (Q): CA 55.073 55.073 54.294 0.779 RESID 84 (Q): CB 32.723 32.723 32.920 -0.197 RESID 84 (Q): H 8.287 8.287 8.913 -0.626 RESID 85 (F): N 121.281 121.281 119.157 2.124 RESID 85 (F): HA 5.288 5.288 5.021 0.267 RESID 85 (F): C 175.063 175.063 175.431 -0.368 RESID 85 (F): CA 57.435 57.435 57.103 0.332 RESID 85 (F): CB 41.208 41.208 43.799 -2.591 RESID 85 (F): H 9.241 9.241 9.644 -0.403 RESID 86 (H): N 125.300 125.300 121.714 3.586 RESID 86 (H): HA 4.747 4.747 5.073 -0.326 RESID 86 (H): C 172.315 172.315 173.152 -0.837 RESID 86 (H): CA 52.353 52.353 55.313 -2.960 RESID 86 (H): CB 30.085 30.085 32.837 -2.752 RESID 86 (H): H 9.340 9.340 9.030 0.310 RESID 87 (V): N 127.396 127.396 127.999 -0.603 RESID 87 (V): HA 4.223 4.223 5.329 -1.106 RESID 87 (V): C 173.887 173.887 173.389 0.498 RESID 87 (V): CA 61.138 61.138 58.552 2.586 RESID 87 (V): CB 31.976 31.976 35.983 -4.007 RESID 87 (V): H 8.722 8.722 9.136 -0.414 RESID 88 (I): N 127.814 127.814 129.818 -2.004 RESID 88 (I): HA 3.785 3.785 4.246 -0.461 RESID 88 (I): C 174.542 174.542 175.023 -0.481 RESID 88 (I): CA 60.420 60.420 59.788 0.632 RESID 88 (I): CB 41.068 41.068 38.451 2.617 RESID 88 (I): H 8.605 8.605 8.609 -0.004 RESID 89 (F): N 125.156 125.156 128.668 -3.512 RESID 89 (F): HA 5.681 5.681 5.173 0.508 RESID 89 (F): C 175.138 175.138 175.514 -0.376 RESID 89 (F): CA 53.319 53.319 54.878 -1.559 RESID 89 (F): CB 39.410 39.410 37.863 1.547 RESID 89 (F): H 7.872 7.872 9.052 -1.180 RESID 90 (D): N 125.113 125.113 126.510 -1.397 RESID 90 (D): HA 4.811 4.811 4.936 -0.125 RESID 90 (D): C 176.988 176.988 175.111 1.877 RESID 90 (D): CA 54.501 54.501 53.986 0.515 RESID 90 (D): CB 42.286 42.286 42.309 -0.023 RESID 90 (D): H 8.740 8.740 9.039 -0.299 RESID 91 (E): N 124.589 124.589 127.445 -2.856 RESID 91 (E): HA 4.374 4.374 4.705 -0.331 RESID 91 (E): C 175.801 175.801 174.211 1.590 RESID 91 (E): CA 57.471 57.471 55.077 2.394 RESID 91 (E): CB 31.192 31.192 30.462 0.730 RESID 91 (E): H 9.028 9.028 8.645 0.383 N HA C CA CB H RESID 9 (A): -1.154 -0.500 0.701 1.206 -0.222 -0.072 RESID 10 (V): -3.941 -0.038 0.715 0.928 -0.182 -0.803 RESID 11 (D): -2.353 0.034 2.006 1.476 -0.180 -0.203 RESID 12 (V): 0.731 -0.258 1.012 2.586 -2.179 0.581 RESID 13 (E): 7.016 -0.101 0.574 1.022 0.054 0.226 RESID 14 (I): 4.138 -0.109 0.361 -0.948 0.859 -0.607 RESID 15 (H): -2.255 0.358 0.726 0.655 -1.324 -0.210 RESID 16 (F): -8.071 0.658 ----- -1.704 2.317 -0.300 RESID 17 (P): ----- -0.280 1.619 1.002 -0.945 ----- RESID 18 (L): 8.437 -0.259 0.510 1.511 1.419 0.386 RESID 19 (K): -0.599 -0.422 3.163 2.865 1.102 1.125 RESID 20 (R): -4.912 -0.097 2.190 0.734 -1.795 -0.800 RESID 21 (I): 0.936 0.066 -0.272 -2.313 1.195 0.005 RESID 22 (A): 4.888 -0.175 1.140 2.655 0.917 0.455 RESID 23 (A): -1.669 -0.267 0.706 -0.462 -0.345 -0.964 RESID 24 (E): 5.018 -0.190 2.125 3.524 -0.468 1.221 RESID 25 (G): -0.826 ----- 0.733 -0.721 ----- -0.217 RESID 26 (Y): -2.278 0.278 -1.427 -0.889 -0.072 -0.529 RESID 27 (A): 3.126 -0.490 -1.166 -0.643 0.072 -0.935 RESID 28 (E): -4.518 0.618 ----- -4.529 1.331 -1.026 RESID 29 (D): 2.054 0.115 -1.224 -2.687 0.638 -1.146 RESID 30 (E): 10.485 -0.312 -0.791 0.591 -0.028 1.343 RESID 31 (L): -0.347 0.033 1.762 1.080 -0.637 0.349 RESID 32 (L): -1.868 -0.453 -0.349 1.744 0.827 -1.314 RESID 33 (L): -5.112 0.016 3.435 0.274 0.545 -1.092 RESID 34 (N): 3.103 0.184 0.888 -0.026 -0.021 0.401 RESID 35 (Q): -0.140 0.268 -0.655 -2.166 0.739 -0.501 RESID 36 (M): -1.998 0.380 -1.608 -2.319 -0.119 -0.591 RESID 37 (G): 0.016 ----- 0.594 1.109 ----- -0.380 RESID 38 (K): 0.043 0.256 -2.729 -1.976 -0.647 1.005 RESID 39 (V): 8.318 0.322 ----- -2.069 1.451 -0.627 RESID 40 (N): 9.790 -0.076 0.966 -0.671 0.037 0.529 RESID 41 (D): -1.931 0.686 1.535 1.232 3.408 -0.308 RESID 42 (T): 3.532 0.252 ----- -5.079 2.346 -0.151 RESID 43 (P): ----- -0.056 -0.774 1.270 3.956 ----- RESID 44 (E): 0.341 -0.112 0.168 2.672 0.787 0.348 RESID 45 (E): -1.210 -0.194 -0.313 0.044 1.978 0.049 RESID 46 (E): 1.875 -0.241 1.425 0.227 0.756 -0.428 RESID 47 (G): -1.305 ----- 1.234 1.135 ----- 0.604 RESID 48 (M): -1.994 0.086 ----- 0.633 2.366 -0.345 RESID 50 (L): ----- 0.183 0.652 2.006 0.088 ----- RESID 51 (R): -6.453 0.100 0.478 1.863 1.440 -0.329 RESID 52 (A): -3.450 0.039 0.857 0.090 1.002 -0.589 RESID 53 (W): 4.587 -0.234 ----- 4.363 -0.137 0.805 RESID 54 (V): -1.922 0.004 -0.179 1.185 0.492 1.297 RESID 55 (I): -1.577 -0.314 ----- 0.936 1.885 -0.410 RESID 56 (K): 0.062 -0.060 0.246 0.623 1.039 0.130 RESID 57 (C): -1.520 -0.276 2.120 0.645 0.403 0.127 RESID 58 (A): 1.401 -0.130 -0.870 0.828 0.054 0.339 RESID 59 (H): -3.731 -0.474 -0.089 1.049 -2.297 -0.745 RESID 60 (E): -0.019 -0.108 0.845 1.354 0.670 0.371 RESID 61 (A): 0.247 -0.103 ----- 0.906 -0.529 0.227 RESID 62 (L): 1.241 0.032 0.164 0.110 1.211 -1.033 RESID 63 (E): -0.560 -0.276 1.617 0.633 0.690 -0.399 RESID 64 (K): -2.864 -0.092 1.124 ----- ----- -0.195 RESID 65 (N): -3.537 -0.040 ----- 0.764 -0.683 -0.299 RESID 66 (P): ----- -0.091 2.356 2.135 2.345 ----- RESID 67 (K): -4.250 -0.334 3.552 1.191 -2.867 0.046 RESID 68 (I): -4.100 -1.086 2.083 3.539 0.249 -0.891 RESID 69 (R): -9.836 0.281 1.559 -0.558 -3.129 -0.218 RESID 70 (E): -7.686 0.077 -0.118 -0.156 0.313 -1.021 RESID 71 (V): -2.818 0.234 ----- 1.306 -0.320 0.312 RESID 72 (Y): 5.894 0.660 2.210 2.908 0.911 0.965 RESID 73 (L): -0.338 0.202 0.207 -0.330 0.943 0.226 RESID 74 (K): 4.001 0.251 ----- 0.420 -1.174 0.556 RESID 75 (P): ----- 1.392 -0.628 1.664 0.485 ----- RESID 76 (R): 4.539 0.503 1.837 0.395 2.622 1.975 RESID 77 (A): 7.677 -0.256 3.365 2.278 1.144 2.204 RESID 78 (V): -4.137 -0.267 ----- -0.459 -1.768 -1.710 RESID 79 (K): 6.173 ----- ----- 4.417 ----- -0.100 RESID 80 (N): ----- 0.235 -0.596 -0.634 -0.090 ----- RESID 81 (S): -8.886 -0.097 ----- -1.524 0.152 -1.277 RESID 82 (S): 4.717 -0.011 1.772 0.218 1.217 0.449 RESID 83 (V): -0.406 -0.098 0.997 1.922 1.014 -0.103 RESID 84 (Q): -3.946 -0.448 -1.055 0.779 -0.197 -0.626 RESID 85 (F): 2.124 0.267 -0.368 0.332 -2.591 -0.403 RESID 86 (H): 3.586 -0.326 -0.837 -2.960 -2.752 0.310 RESID 87 (V): -0.603 -1.106 0.498 2.586 -4.007 -0.414 RESID 88 (I): -2.004 -0.461 -0.481 0.632 2.617 -0.004 RESID 89 (F): -3.512 0.508 -0.376 -1.559 1.547 -1.180 RESID 90 (D): -1.397 -0.125 1.877 0.515 -0.023 -0.299 RESID 91 (E): -2.856 -0.331 1.590 2.394 0.730 0.383 DATA CS_STAT_INFO N RMS: 4.231 ppm Count: 76 Average Difference: 0.142 +/- 4.257 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 84 Average Difference: 0.024 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.432 ppm Count: 69 Average Difference: -0.671 +/- 1.275 ppm DATA CS_STAT_INFO CA RMS: 1.813 ppm Count: 82 Average Difference: -0.519 +/- 1.748 ppm DATA CS_STAT_INFO CB RMS: 1.522 ppm Count: 78 Average Difference: -0.331 +/- 1.496 ppm DATA CS_STAT_INFO HN RMS: 0.749 ppm Count: 76 Average Difference: 0.085 +/- 0.749 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.352 4.352 4.497 -0.145 RESID 8 (P): C 176.467 176.467 175.300 1.167 RESID 8 (P): CA 63.363 63.363 63.509 -0.146 RESID 8 (P): CB 32.389 32.389 29.407 2.982 RESID 9 (A): N 124.419 124.419 122.702 1.717 RESID 9 (A): HA 4.407 4.407 4.725 -0.318 RESID 9 (A): C 177.826 177.826 175.476 2.350 RESID 9 (A): CA 52.552 52.552 52.042 0.510 RESID 9 (A): CB 19.854 19.854 21.929 -2.075 RESID 9 (A): H 8.301 8.301 8.123 0.178 RESID 10 (V): N 120.778 120.778 122.815 -2.037 RESID 10 (V): HA 4.159 4.159 4.329 -0.170 RESID 10 (V): C 175.233 175.233 174.050 1.183 RESID 10 (V): CA 62.133 62.133 61.821 0.312 RESID 10 (V): CB 33.820 33.820 34.355 -0.535 RESID 10 (V): H 8.095 8.095 8.994 -0.899 RESID 11 (D): N 125.133 125.133 128.195 -3.062 RESID 11 (D): HA 5.032 5.032 5.383 -0.351 RESID 11 (D): C 176.892 176.892 175.350 1.542 RESID 11 (D): CA 54.593 54.593 53.056 1.537 RESID 11 (D): CB 42.662 42.662 42.813 -0.151 RESID 11 (D): H 8.285 8.285 8.671 -0.386 RESID 12 (V): N 124.553 124.553 125.677 -1.124 RESID 12 (V): HA 4.125 4.125 4.231 -0.106 RESID 12 (V): C 175.226 175.226 174.249 0.977 RESID 12 (V): CA 62.622 62.622 60.102 2.520 RESID 12 (V): CB 33.328 33.328 35.254 -1.926 RESID 12 (V): H 8.615 8.615 8.916 -0.301 RESID 13 (E): N 130.776 130.776 124.168 6.608 RESID 13 (E): HA 5.091 5.091 4.994 0.097 RESID 13 (E): C 175.853 175.853 175.024 0.829 RESID 13 (E): CA 56.269 56.269 55.133 1.136 RESID 13 (E): CB 31.636 31.636 32.015 -0.379 RESID 13 (E): H 8.796 8.796 8.356 0.440 RESID 14 (I): N 128.969 128.969 124.530 4.439 RESID 14 (I): HA 4.373 4.373 4.321 0.052 RESID 14 (I): C 174.048 174.048 173.840 0.208 RESID 14 (I): CA 58.779 58.779 59.661 -0.882 RESID 14 (I): CB 41.986 41.986 41.115 0.871 RESID 14 (I): H 8.602 8.602 8.976 -0.374 RESID 15 (H): N 124.354 124.354 125.020 -0.666 RESID 15 (H): HA 5.254 5.254 4.865 0.389 RESID 15 (H): C 174.830 174.830 173.699 1.131 RESID 15 (H): CA 54.387 54.387 53.548 0.839 RESID 15 (H): CB 30.504 30.504 31.529 -1.025 RESID 15 (H): H 8.926 8.926 8.761 0.165 RESID 16 (F): N 117.887 117.887 126.145 -8.258 RESID 16 (F): HA 5.601 5.601 4.955 0.646 RESID 16 (F): CA 51.560 51.560 53.758 -2.198 RESID 16 (F): CB 42.990 42.990 41.405 1.585 RESID 16 (F): H 8.758 8.758 8.970 -0.212 RESID 17 (P): HA 4.759 4.759 4.901 -0.142 RESID 17 (P): C 178.833 178.833 175.689 3.144 RESID 17 (P): CA 63.058 63.058 62.022 1.036 RESID 17 (P): CB 31.960 31.960 33.360 -1.400 RESID 18 (L): N 131.092 131.092 120.907 10.185 RESID 18 (L): HA 3.746 3.746 4.150 -0.404 RESID 18 (L): C 177.657 177.657 176.209 1.448 RESID 18 (L): CA 59.042 59.042 55.378 3.664 RESID 18 (L): CB 43.774 43.774 41.128 2.646 RESID 18 (L): H 9.189 9.189 8.356 0.833 RESID 19 (K): N 113.358 113.358 115.312 -1.954 RESID 19 (K): HA 3.915 3.915 4.364 -0.449 RESID 19 (K): C 179.580 179.580 176.953 2.627 RESID 19 (K): CA 59.475 59.475 56.394 3.081 RESID 19 (K): CB 32.676 32.676 33.032 -0.356 RESID 19 (K): H 8.967 8.967 7.986 0.981 RESID 20 (R): N 113.649 113.649 117.893 -4.244 RESID 20 (R): HA 4.352 4.352 4.521 -0.169 RESID 20 (R): C 179.148 179.148 178.748 0.400 RESID 20 (R): CA 57.803 57.803 56.589 1.214 RESID 20 (R): CB 31.130 31.130 31.909 -0.779 RESID 20 (R): H 7.118 7.118 7.622 -0.504 RESID 21 (I): N 117.305 117.305 116.220 1.085 RESID 21 (I): HA 4.318 4.318 3.874 0.444 RESID 21 (I): C 175.336 175.336 175.986 -0.650 RESID 21 (I): CA 59.592 59.592 61.867 -2.275 RESID 21 (I): CB 39.017 39.017 36.689 2.328 RESID 21 (I): H 7.752 7.752 7.461 0.291 RESID 22 (A): N 123.637 123.637 120.726 2.911 RESID 22 (A): HA 4.087 4.087 4.334 -0.247 RESID 22 (A): C 177.701 177.701 176.973 0.728 RESID 22 (A): CA 53.390 53.390 51.759 1.631 RESID 22 (A): CB 20.048 20.048 19.399 0.649 RESID 22 (A): H 7.759 7.759 8.005 -0.246 RESID 23 (A): N 120.182 120.182 122.809 -2.627 RESID 23 (A): HA 4.285 4.285 4.241 0.044 RESID 23 (A): C 178.285 178.285 176.967 1.318 RESID 23 (A): CA 52.906 52.906 51.660 1.246 RESID 23 (A): CB 20.190 20.190 19.885 0.305 RESID 23 (A): H 6.732 6.732 7.754 -1.022 RESID 24 (E): N 119.837 119.837 120.070 -0.233 RESID 24 (E): HA 4.165 4.165 4.357 -0.192 RESID 24 (E): C 179.026 179.026 178.450 0.576 RESID 24 (E): CA 59.482 59.482 55.981 3.501 RESID 24 (E): CB 29.977 29.977 29.831 0.145 RESID 24 (E): H 8.830 8.830 8.608 0.222 RESID 25 (G): N 107.505 107.505 108.073 -0.568 RESID 25 (G): C 176.338 176.338 175.669 0.669 RESID 25 (G): CA 46.077 46.077 46.738 -0.661 RESID 25 (G): H 8.425 8.425 8.554 -0.129 RESID 26 (Y): N 119.505 119.505 122.168 -2.663 RESID 26 (Y): HA 4.256 4.256 3.995 0.261 RESID 26 (Y): C 176.005 176.005 177.228 -1.223 RESID 26 (Y): CA 60.714 60.714 61.447 -0.733 RESID 26 (Y): CB 37.497 37.497 37.676 -0.179 RESID 26 (Y): H 7.262 7.262 7.727 -0.465 RESID 27 (A): N 122.574 122.574 119.345 3.229 RESID 27 (A): HA 3.464 3.464 3.982 -0.518 RESID 27 (A): C 178.550 178.550 179.694 -1.144 RESID 27 (A): CA 54.172 54.172 54.863 -0.691 RESID 27 (A): CB 18.075 18.075 18.081 -0.006 RESID 27 (A): H 6.867 6.867 7.953 -1.086 RESID 28 (E): N 114.244 114.244 118.916 -4.672 RESID 28 (E): HA 4.339 4.339 3.763 0.576 RESID 28 (E): CA 55.252 55.252 59.417 -4.165 RESID 28 (E): CB 30.445 30.445 29.392 1.053 RESID 28 (E): H 7.285 7.285 8.300 -1.015 RESID 29 (D): N 120.177 120.177 118.640 1.537 RESID 29 (D): HA 4.457 4.457 4.341 0.116 RESID 29 (D): C 177.771 177.771 179.103 -1.332 RESID 29 (D): CA 54.448 54.448 57.331 -2.883 RESID 29 (D): CB 41.689 41.689 41.075 0.614 RESID 29 (D): H 7.083 7.083 8.009 -0.926 RESID 30 (E): N 129.724 129.724 118.903 10.821 RESID 30 (E): HA 3.962 3.962 4.269 -0.307 RESID 30 (E): C 178.184 178.184 178.926 -0.742 RESID 30 (E): CA 59.356 59.356 58.946 0.410 RESID 30 (E): CB 30.281 30.281 29.987 0.294 RESID 30 (E): H 9.081 9.081 7.723 1.358 RESID 31 (L): N 120.990 120.990 121.407 -0.417 RESID 31 (L): HA 4.159 4.159 4.205 -0.046 RESID 31 (L): C 180.910 180.910 178.662 2.248 RESID 31 (L): CA 59.080 59.080 58.137 0.943 RESID 31 (L): CB 41.682 41.682 42.020 -0.338 RESID 31 (L): H 8.323 8.323 7.792 0.531 RESID 32 (L): N 116.856 116.856 119.240 -2.384 RESID 32 (L): HA 3.952 3.952 4.384 -0.432 RESID 32 (L): C 179.086 179.086 179.227 -0.141 RESID 32 (L): CA 58.018 58.018 57.574 0.444 RESID 32 (L): CB 40.951 40.951 40.978 -0.027 RESID 32 (L): H 7.225 7.225 8.578 -1.353 RESID 33 (L): N 117.769 117.769 121.520 -3.751 RESID 33 (L): HA 3.922 3.922 3.899 0.023 RESID 33 (L): C 181.207 181.207 177.950 3.257 RESID 33 (L): CA 58.810 58.810 58.445 0.365 RESID 33 (L): CB 42.112 42.112 41.616 0.496 RESID 33 (L): H 6.943 6.943 8.126 -1.183 RESID 34 (N): N 118.848 118.848 115.996 2.852 RESID 34 (N): HA 4.536 4.536 4.373 0.163 RESID 34 (N): C 178.881 178.881 177.928 0.953 RESID 34 (N): CA 56.303 56.303 56.212 0.091 RESID 34 (N): CB 38.580 38.580 38.703 -0.123 RESID 34 (N): H 8.320 8.320 7.970 0.350 RESID 35 (Q): N 118.808 118.808 118.536 0.272 RESID 35 (Q): HA 4.347 4.347 4.260 0.087 RESID 35 (Q): C 177.483 177.483 178.387 -0.904 RESID 35 (Q): CA 57.275 57.275 58.318 -1.043 RESID 35 (Q): CB 29.878 29.878 28.707 1.171 RESID 35 (Q): H 8.053 8.053 8.246 -0.194 RESID 36 (M): N 116.334 116.334 121.464 -5.130 RESID 36 (M): HA 4.718 4.718 4.326 0.392 RESID 36 (M): C 177.424 177.424 178.669 -1.245 RESID 36 (M): CA 54.879 54.879 56.878 -1.999 RESID 36 (M): CB 31.263 31.263 31.975 -0.712 RESID 36 (M): H 7.596 7.596 7.916 -0.320 RESID 37 (G): N 106.238 106.238 105.430 0.808 RESID 37 (G): C 175.666 175.666 175.261 0.405 RESID 37 (G): CA 47.573 47.573 46.392 1.181 RESID 37 (G): H 7.827 7.827 8.013 -0.186 RESID 38 (K): N 120.688 120.688 121.034 -0.346 RESID 38 (K): HA 4.413 4.413 4.130 0.283 RESID 38 (K): C 176.395 176.395 179.272 -2.877 RESID 38 (K): CA 56.332 56.332 58.732 -2.400 RESID 38 (K): CB 32.091 32.091 32.827 -0.736 RESID 38 (K): H 8.543 8.543 7.542 1.001 RESID 39 (V): N 123.143 123.143 114.668 8.475 RESID 39 (V): HA 4.077 4.077 3.767 0.310 RESID 39 (V): CA 62.829 62.829 65.321 -2.492 RESID 39 (V): CB 33.710 33.710 31.835 1.875 RESID 39 (V): H 7.711 7.711 8.354 -0.643 RESID 40 (N): N 125.464 125.464 115.042 10.422 RESID 40 (N): HA 4.783 4.783 4.820 -0.037 RESID 40 (N): C 174.870 174.870 175.766 -0.896 RESID 40 (N): CA 53.494 53.494 53.909 -0.415 RESID 40 (N): CB 40.393 40.393 39.993 0.400 RESID 40 (N): H 8.692 8.692 7.739 0.953 RESID 41 (D): N 116.195 116.195 119.111 -2.916 RESID 41 (D): HA 5.133 5.133 4.464 0.669 RESID 41 (D): C 177.048 177.048 177.241 -0.193 RESID 41 (D): CA 56.422 56.422 57.080 -0.657 RESID 41 (D): CB 43.353 43.353 39.996 3.357 RESID 41 (D): H 8.403 8.403 8.880 -0.477 RESID 42 (T): N 111.139 111.139 112.501 -1.362 RESID 42 (T): HA 4.646 4.646 4.532 0.114 RESID 42 (T): CA 57.844 57.844 64.363 -6.519 RESID 42 (T): CB 70.269 70.269 68.210 2.059 RESID 42 (T): H 7.532 7.532 8.192 -0.660 RESID 43 (P): HA 4.534 4.534 4.461 0.073 RESID 43 (P): C 175.550 175.550 176.691 -1.141 RESID 43 (P): CA 63.124 63.124 62.642 0.482 RESID 43 (P): CB 34.450 34.450 30.491 3.959 RESID 44 (E): N 121.809 121.809 122.398 -0.589 RESID 44 (E): HA 4.138 4.138 4.313 -0.175 RESID 44 (E): C 176.266 176.266 175.853 0.413 RESID 44 (E): CA 58.583 58.583 56.262 2.321 RESID 44 (E): CB 30.878 30.878 30.250 0.628 RESID 44 (E): H 8.515 8.515 8.289 0.226 RESID 45 (E): N 122.167 122.167 120.910 1.257 RESID 45 (E): HA 4.352 4.352 4.412 -0.060 RESID 45 (E): C 175.468 175.468 177.400 -1.932 RESID 45 (E): CA 54.805 54.805 57.479 -2.674 RESID 45 (E): CB 32.425 32.425 30.474 1.951 RESID 45 (E): H 8.406 8.406 8.812 -0.406 RESID 46 (E): N 123.100 123.100 118.793 4.307 RESID 46 (E): HA 3.748 3.748 4.520 -0.772 RESID 46 (E): C 177.108 177.108 177.464 -0.356 RESID 46 (E): CA 57.786 57.786 56.749 1.037 RESID 46 (E): CB 28.617 28.617 29.232 -0.615 RESID 46 (E): H 8.729 8.729 8.348 0.381 RESID 47 (G): N 102.684 102.684 109.189 -6.505 RESID 47 (G): C 174.278 174.278 173.901 0.377 RESID 47 (G): CA 45.972 45.972 44.923 1.049 RESID 47 (G): H 8.513 8.513 8.022 0.491 RESID 48 (M): N 120.460 120.460 119.519 0.941 RESID 48 (M): HA 5.004 5.004 4.897 0.107 RESID 48 (M): CA 53.307 53.307 52.685 0.622 RESID 48 (M): CB 35.537 35.537 34.413 1.124 RESID 48 (M): H 8.056 8.056 7.971 0.085 RESID 50 (L): HA 4.151 4.151 4.059 0.092 RESID 50 (L): C 179.381 179.381 178.894 0.487 RESID 50 (L): CA 59.884 59.884 58.522 1.363 RESID 50 (L): CB 40.795 40.795 40.601 0.194 RESID 51 (R): N 113.058 113.058 119.526 -6.468 RESID 51 (R): HA 3.826 3.826 3.844 -0.018 RESID 51 (R): C 178.376 178.376 177.944 0.432 RESID 51 (R): CA 61.473 61.473 59.028 2.445 RESID 51 (R): CB 31.095 31.095 28.676 2.419 RESID 51 (R): H 8.076 8.076 7.665 0.411 RESID 52 (A): N 118.144 118.144 122.926 -4.782 RESID 52 (A): HA 4.090 4.090 4.070 0.020 RESID 52 (A): C 180.673 180.673 179.647 1.026 RESID 52 (A): CA 54.971 54.971 55.016 -0.045 RESID 52 (A): CB 18.918 18.918 18.730 0.188 RESID 52 (A): H 7.095 7.095 7.730 -0.635 RESID 53 (W): N 121.809 121.809 116.841 4.968 RESID 53 (W): HA 4.309 4.309 4.576 -0.267 RESID 53 (W): CA 62.932 62.932 58.173 4.759 RESID 53 (W): CB 28.512 28.512 28.668 -0.156 RESID 53 (W): H 8.608 8.608 7.775 0.833 RESID 54 (V): N 120.508 120.508 122.048 -1.540 RESID 54 (V): HA 2.844 2.844 3.039 -0.195 RESID 54 (V): C 177.917 177.917 178.678 -0.761 RESID 54 (V): CA 67.434 67.434 65.962 1.472 RESID 54 (V): CB 31.517 31.517 30.356 1.161 RESID 54 (V): H 8.352 8.352 7.189 1.163 RESID 55 (I): N 118.131 118.131 119.801 -1.670 RESID 55 (I): HA 3.327 3.327 3.388 -0.061 RESID 55 (I): CA 66.790 66.790 65.894 0.896 RESID 55 (I): CB 39.269 39.269 37.178 2.091 RESID 55 (I): H 7.574 7.574 7.939 -0.365 RESID 56 (K): N 120.517 120.517 120.213 0.304 RESID 56 (K): HA 4.052 4.052 4.060 -0.008 RESID 56 (K): C 179.574 179.574 178.786 0.788 RESID 56 (K): CA 60.575 60.575 59.649 0.926 RESID 56 (K): CB 33.131 33.131 31.820 1.311 RESID 56 (K): H 8.354 8.354 8.263 0.091 RESID 57 (C): N 116.239 116.239 117.877 -1.638 RESID 57 (C): HA 3.914 3.914 4.243 -0.329 RESID 57 (C): C 178.985 178.985 176.965 2.020 RESID 57 (C): CA 63.432 63.432 60.726 2.706 RESID 57 (C): CB 27.589 27.589 26.215 1.374 RESID 57 (C): H 8.501 8.501 8.528 -0.027 RESID 58 (A): N 123.819 123.819 123.820 -0.001 RESID 58 (A): HA 4.035 4.035 4.238 -0.203 RESID 58 (A): C 177.753 177.753 178.430 -0.677 RESID 58 (A): CA 56.077 56.077 55.509 0.568 RESID 58 (A): CB 18.229 18.229 18.432 -0.203 RESID 58 (A): H 8.605 8.605 8.598 0.007 RESID 59 (H): N 115.595 115.595 116.457 -0.862 RESID 59 (H): HA 3.515 3.515 4.155 -0.640 RESID 59 (H): C 177.271 177.271 177.468 -0.197 RESID 59 (H): CA 60.700 60.700 59.136 1.564 RESID 59 (H): CB 27.791 27.791 29.655 -1.864 RESID 59 (H): H 8.132 8.132 8.339 -0.207 RESID 60 (E): N 117.847 117.847 120.594 -2.747 RESID 60 (E): HA 3.774 3.774 3.869 -0.095 RESID 60 (E): C 179.157 179.157 178.234 0.923 RESID 60 (E): CA 59.774 59.774 58.952 0.822 RESID 60 (E): CB 29.897 29.897 28.997 0.900 RESID 60 (E): H 8.623 8.623 7.796 0.827 RESID 61 (A): N 122.193 122.193 120.053 2.140 RESID 61 (A): HA 4.063 4.063 4.276 -0.213 RESID 61 (A): CA 55.334 55.334 54.462 0.872 RESID 61 (A): CB 18.359 18.359 19.313 -0.954 RESID 61 (A): H 7.891 7.891 7.839 0.052 RESID 62 (L): N 120.135 120.135 117.811 2.324 RESID 62 (L): HA 3.961 3.961 4.098 -0.137 RESID 62 (L): C 178.813 178.813 177.551 1.262 RESID 62 (L): CA 56.519 56.519 56.400 0.119 RESID 62 (L): CB 42.684 42.684 41.423 1.261 RESID 62 (L): H 7.080 7.080 7.436 -0.356 RESID 63 (E): N 118.288 118.288 116.834 1.454 RESID 63 (E): HA 3.706 3.706 4.004 -0.298 RESID 63 (E): C 179.261 179.261 177.607 1.654 RESID 63 (E): CA 59.196 59.196 58.195 1.001 RESID 63 (E): CB 30.065 30.065 29.459 0.606 RESID 63 (E): H 7.594 7.594 7.719 -0.125 RESID 64 (K): N 116.167 116.167 119.606 -3.439 RESID 64 (K): HA 4.077 4.077 4.184 -0.107 RESID 64 (K): C 177.763 177.763 176.807 0.956 RESID 64 (K): H 7.342 7.342 7.457 -0.115 RESID 65 (N): N 113.899 113.899 117.947 -4.048 RESID 65 (N): HA 4.955 4.955 4.992 -0.037 RESID 65 (N): CA 50.853 50.853 50.350 0.503 RESID 65 (N): CB 39.463 39.463 39.890 -0.427 RESID 65 (N): H 7.480 7.480 7.724 -0.244 RESID 66 (P): HA 4.595 4.595 4.620 -0.025 RESID 66 (P): C 177.769 177.769 175.458 2.311 RESID 66 (P): CA 64.477 64.477 62.157 2.320 RESID 66 (P): CB 32.840 32.840 30.900 1.940 RESID 67 (K): N 115.189 115.189 120.515 -5.326 RESID 67 (K): HA 4.264 4.264 4.449 -0.185 RESID 67 (K): C 178.271 178.271 174.207 4.064 RESID 67 (K): CA 55.906 55.906 55.140 0.766 RESID 67 (K): CB 33.131 33.131 35.899 -2.768 RESID 67 (K): H 7.611 7.611 7.632 -0.021 RESID 68 (I): N 118.905 118.905 123.486 -4.581 RESID 68 (I): HA 4.170 4.170 5.177 -1.007 RESID 68 (I): C 177.006 177.006 174.856 2.150 RESID 68 (I): CA 63.373 63.373 59.775 3.598 RESID 68 (I): CB 39.916 39.916 39.282 0.634 RESID 68 (I): H 7.662 7.662 8.615 -0.953 RESID 69 (R): N 119.690 119.690 129.533 -9.843 RESID 69 (R): HA 4.956 4.956 4.587 0.369 RESID 69 (R): C 175.294 175.294 173.804 1.490 RESID 69 (R): CA 54.493 54.493 54.865 -0.372 RESID 69 (R): CB 31.487 31.487 34.566 -3.079 RESID 69 (R): H 9.018 9.018 9.060 -0.042 RESID 70 (E): N 116.461 116.461 124.334 -7.873 RESID 70 (E): HA 4.961 4.961 5.004 -0.043 RESID 70 (E): C 174.398 174.398 174.793 -0.395 RESID 70 (E): CA 54.537 54.537 54.151 0.386 RESID 70 (E): CB 32.850 32.850 31.747 1.103 RESID 70 (E): H 7.565 7.565 8.507 -0.942 RESID 71 (V): N 116.838 116.838 120.158 -3.320 RESID 71 (V): HA 4.461 4.461 4.099 0.362 RESID 71 (V): CA 61.024 61.024 60.093 0.931 RESID 71 (V): CB 35.777 35.777 35.378 0.399 RESID 71 (V): H 8.946 8.946 8.581 0.365 RESID 72 (Y): N 125.566 125.566 121.907 3.659 RESID 72 (Y): HA 5.433 5.433 4.931 0.502 RESID 72 (Y): C 176.183 176.183 175.553 0.630 RESID 72 (Y): CA 57.950 57.950 56.415 1.535 RESID 72 (Y): CB 40.213 40.213 38.542 1.671 RESID 72 (Y): H 8.689 8.689 8.576 0.113 RESID 73 (L): N 122.757 122.757 125.568 -2.811 RESID 73 (L): HA 5.020 5.020 4.794 0.226 RESID 73 (L): C 176.134 176.134 175.929 0.205 RESID 73 (L): CA 53.708 53.708 54.190 -0.482 RESID 73 (L): CB 46.349 46.349 43.855 2.494 RESID 73 (L): H 9.202 9.202 8.949 0.253 RESID 74 (K): N 124.941 124.941 125.597 -0.656 RESID 74 (K): HA 5.336 5.336 4.976 0.360 RESID 74 (K): CA 53.473 53.473 53.681 -0.208 RESID 74 (K): CB 34.986 34.986 33.093 1.893 RESID 74 (K): H 9.205 9.205 8.553 0.652 RESID 75 (P): HA 3.959 3.959 1.524 2.435 RESID 75 (P): C 176.549 176.549 176.096 0.453 RESID 75 (P): CA 63.450 63.450 63.794 -0.344 RESID 75 (P): CB 32.618 32.618 31.617 1.000 RESID 76 (R): N 122.429 122.429 115.096 7.333 RESID 76 (R): HA 4.408 4.408 4.182 0.226 RESID 76 (R): C 178.244 178.244 175.253 2.991 RESID 76 (R): CA 56.823 56.823 54.153 2.671 RESID 76 (R): CB 32.455 32.455 31.903 0.552 RESID 76 (R): H 10.063 10.063 8.257 1.806 RESID 77 (A): N 127.287 127.287 121.631 5.656 RESID 77 (A): HA 4.141 4.141 4.077 0.064 RESID 77 (A): C 179.691 179.691 176.684 3.007 RESID 77 (A): CA 54.868 54.868 52.773 2.095 RESID 77 (A): CB 19.502 19.502 17.783 1.719 RESID 77 (A): H 9.710 9.710 8.195 1.515 RESID 78 (V): N 118.326 118.326 120.635 -2.309 RESID 78 (V): HA 4.021 4.021 4.051 -0.030 RESID 78 (V): CA 63.481 63.481 62.788 0.693 RESID 78 (V): CB 32.599 32.599 32.933 -0.334 RESID 78 (V): H 7.954 7.954 7.999 -0.045 RESID 79 (K): N 125.429 125.429 119.791 5.638 RESID 79 (K): CA 59.788 59.788 55.622 4.166 RESID 79 (K): H 8.695 8.695 7.946 0.749 RESID 80 (N): HA 4.790 4.790 4.688 0.102 RESID 80 (N): C 175.317 175.317 175.745 -0.428 RESID 80 (N): CA 53.704 53.704 54.421 -0.717 RESID 80 (N): CB 38.854 38.854 38.971 -0.117 RESID 81 (S): N 113.408 113.408 122.230 -8.822 RESID 81 (S): HA 4.408 4.408 4.423 -0.015 RESID 81 (S): CA 59.296 59.296 60.295 -0.999 RESID 81 (S): CB 64.171 64.171 63.986 0.185 RESID 81 (S): H 7.715 7.715 9.024 -1.309 RESID 82 (S): N 117.894 117.894 113.933 3.961 RESID 82 (S): HA 4.541 4.541 4.511 0.030 RESID 82 (S): C 174.196 174.196 172.399 1.797 RESID 82 (S): CA 58.767 58.767 58.222 0.545 RESID 82 (S): CB 64.382 64.382 63.694 0.688 RESID 82 (S): H 8.472 8.472 8.067 0.405 RESID 83 (V): N 122.430 122.430 124.012 -1.582 RESID 83 (V): HA 4.401 4.401 4.819 -0.418 RESID 83 (V): C 174.614 174.614 173.861 0.753 RESID 83 (V): CA 62.532 62.532 60.336 2.196 RESID 83 (V): CB 34.388 34.388 33.592 0.796 RESID 83 (V): H 7.686 7.686 7.727 -0.041 RESID 84 (Q): N 123.141 123.141 126.834 -3.693 RESID 84 (Q): HA 4.787 4.787 5.208 -0.421 RESID 84 (Q): C 174.077 174.077 174.066 0.011 RESID 84 (Q): CA 55.073 55.073 53.596 1.477 RESID 84 (Q): CB 32.723 32.723 32.481 0.242 RESID 84 (Q): H 8.287 8.287 9.201 -0.914 RESID 85 (F): N 121.281 121.281 120.232 1.049 RESID 85 (F): HA 5.288 5.288 5.170 0.118 RESID 85 (F): C 175.063 175.063 175.960 -0.897 RESID 85 (F): CA 57.435 57.435 55.977 1.458 RESID 85 (F): CB 41.208 41.208 43.120 -1.912 RESID 85 (F): H 9.241 9.241 9.538 -0.297 RESID 86 (H): N 125.300 125.300 120.197 5.103 RESID 86 (H): HA 4.747 4.747 5.111 -0.364 RESID 86 (H): C 172.315 172.315 174.107 -1.792 RESID 86 (H): CA 52.353 52.353 54.993 -2.640 RESID 86 (H): CB 30.085 30.085 31.568 -1.483 RESID 86 (H): H 9.340 9.340 9.043 0.297 RESID 87 (V): N 127.396 127.396 126.025 1.371 RESID 87 (V): HA 4.223 4.223 5.118 -0.895 RESID 87 (V): C 173.887 173.887 174.972 -1.085 RESID 87 (V): CA 61.138 61.138 60.255 0.883 RESID 87 (V): CB 31.976 31.976 34.144 -2.168 RESID 87 (V): H 8.722 8.722 9.259 -0.537 RESID 88 (I): N 127.814 127.814 129.581 -1.767 RESID 88 (I): HA 3.785 3.785 4.160 -0.375 RESID 88 (I): C 174.542 174.542 175.778 -1.236 RESID 88 (I): CA 60.420 60.420 59.785 0.634 RESID 88 (I): CB 41.068 41.068 37.247 3.821 RESID 88 (I): H 8.605 8.605 8.892 -0.287 RESID 89 (F): N 125.156 125.156 129.089 -3.933 RESID 89 (F): HA 5.681 5.681 5.169 0.512 RESID 89 (F): C 175.138 175.138 175.918 -0.780 RESID 89 (F): CA 53.319 53.319 55.151 -1.832 RESID 89 (F): CB 39.410 39.410 37.547 1.863 RESID 89 (F): H 7.872 7.872 8.911 -1.039 RESID 90 (D): N 125.113 125.113 126.863 -1.750 RESID 90 (D): HA 4.811 4.811 4.852 -0.041 RESID 90 (D): C 176.988 176.988 175.578 1.410 RESID 90 (D): CA 54.501 54.501 54.158 0.343 RESID 90 (D): CB 42.286 42.286 40.874 1.412 RESID 90 (D): H 8.740 8.740 8.760 -0.020 RESID 91 (E): N 124.589 124.589 126.569 -1.980 RESID 91 (E): HA 4.374 4.374 4.612 -0.238 RESID 91 (E): C 175.801 175.801 174.353 1.448 RESID 91 (E): CA 57.471 57.471 54.766 2.705 RESID 91 (E): CB 31.192 31.192 30.054 1.138 RESID 91 (E): H 9.028 9.028 8.169 0.859 N HA C CA CB H RESID 9 (A): 1.717 -0.318 2.350 0.510 -2.075 0.178 RESID 10 (V): -2.037 -0.170 1.183 0.312 -0.535 -0.899 RESID 11 (D): -3.062 -0.351 1.542 1.537 -0.151 -0.386 RESID 12 (V): -1.124 -0.106 0.977 2.520 -1.926 -0.301 RESID 13 (E): 6.608 0.097 0.829 1.136 -0.379 0.440 RESID 14 (I): 4.439 0.052 0.208 -0.882 0.871 -0.374 RESID 15 (H): -0.666 0.389 1.131 0.839 -1.025 0.165 RESID 16 (F): -8.258 0.646 ----- -2.198 1.585 -0.212 RESID 17 (P): ----- -0.142 3.144 1.036 -1.400 ----- RESID 18 (L): 10.185 -0.404 1.448 3.664 2.646 0.833 RESID 19 (K): -1.954 -0.449 2.627 3.081 -0.356 0.981 RESID 20 (R): -4.244 -0.169 0.400 1.214 -0.779 -0.504 RESID 21 (I): 1.085 0.444 -0.650 -2.275 2.328 0.291 RESID 22 (A): 2.911 -0.247 0.728 1.631 0.649 -0.246 RESID 23 (A): -2.627 0.044 1.318 1.246 0.305 -1.022 RESID 24 (E): -0.233 -0.192 0.576 3.501 0.145 0.222 RESID 25 (G): -0.568 ----- 0.669 -0.661 ----- -0.129 RESID 26 (Y): -2.663 0.261 -1.223 -0.733 -0.179 -0.465 RESID 27 (A): 3.229 -0.518 -1.144 -0.691 -0.006 -1.086 RESID 28 (E): -4.672 0.576 ----- -4.165 1.053 -1.015 RESID 29 (D): 1.537 0.116 -1.332 -2.883 0.614 -0.926 RESID 30 (E): 10.821 -0.307 -0.742 0.410 0.294 1.358 RESID 31 (L): -0.417 -0.046 2.248 0.943 -0.338 0.531 RESID 32 (L): -2.384 -0.432 -0.141 0.444 -0.027 -1.353 RESID 33 (L): -3.751 0.023 3.257 0.365 0.496 -1.183 RESID 34 (N): 2.852 0.163 0.953 0.091 -0.123 0.350 RESID 35 (Q): 0.272 0.087 -0.904 -1.043 1.171 -0.194 RESID 36 (M): -5.130 0.392 -1.245 -1.999 -0.712 -0.320 RESID 37 (G): 0.808 ----- 0.405 1.181 ----- -0.186 RESID 38 (K): -0.346 0.283 -2.877 -2.400 -0.736 1.001 RESID 39 (V): 8.475 0.310 ----- -2.492 1.875 -0.643 RESID 40 (N): 10.422 -0.037 -0.896 -0.415 0.400 0.953 RESID 41 (D): -2.916 0.669 -0.193 -0.657 3.357 -0.477 RESID 42 (T): -1.362 0.114 ----- -6.519 2.059 -0.660 RESID 43 (P): ----- 0.073 -1.141 0.482 3.959 ----- RESID 44 (E): -0.589 -0.175 0.413 2.321 0.628 0.226 RESID 45 (E): 1.257 -0.060 -1.932 -2.674 1.951 -0.406 RESID 46 (E): 4.307 -0.772 -0.356 1.037 -0.615 0.381 RESID 47 (G): -6.505 ----- 0.377 1.049 ----- 0.491 RESID 48 (M): 0.941 0.107 ----- 0.622 1.124 0.085 RESID 50 (L): ----- 0.092 0.487 1.363 0.194 ----- RESID 51 (R): -6.468 -0.018 0.432 2.445 2.419 0.411 RESID 52 (A): -4.782 0.020 1.026 -0.045 0.188 -0.635 RESID 53 (W): 4.968 -0.267 ----- 4.759 -0.156 0.833 RESID 54 (V): -1.540 -0.195 -0.761 1.472 1.161 1.163 RESID 55 (I): -1.670 -0.061 ----- 0.896 2.091 -0.365 RESID 56 (K): 0.304 -0.008 0.788 0.926 1.311 0.091 RESID 57 (C): -1.638 -0.329 2.020 2.706 1.374 -0.027 RESID 58 (A): -0.001 -0.203 -0.677 0.568 -0.203 0.007 RESID 59 (H): -0.862 -0.640 -0.197 1.564 -1.864 -0.207 RESID 60 (E): -2.747 -0.095 0.923 0.822 0.900 0.827 RESID 61 (A): 2.140 -0.213 ----- 0.872 -0.954 0.052 RESID 62 (L): 2.324 -0.137 1.262 0.119 1.261 -0.356 RESID 63 (E): 1.454 -0.298 1.654 1.001 0.606 -0.125 RESID 64 (K): -3.439 -0.107 0.956 ----- ----- -0.115 RESID 65 (N): -4.048 -0.037 ----- 0.503 -0.427 -0.244 RESID 66 (P): ----- -0.025 2.311 2.320 1.940 ----- RESID 67 (K): -5.326 -0.185 4.064 0.766 -2.768 -0.021 RESID 68 (I): -4.581 -1.007 2.150 3.598 0.634 -0.953 RESID 69 (R): -9.843 0.369 1.490 -0.372 -3.079 -0.042 RESID 70 (E): -7.873 -0.043 -0.395 0.386 1.103 -0.942 RESID 71 (V): -3.320 0.362 ----- 0.931 0.399 0.365 RESID 72 (Y): 3.659 0.502 0.630 1.535 1.671 0.113 RESID 73 (L): -2.811 0.226 0.205 -0.482 2.494 0.253 RESID 74 (K): -0.656 0.360 ----- -0.208 1.893 0.652 RESID 75 (P): ----- 2.435 0.453 -0.344 1.000 ----- RESID 76 (R): 7.333 0.226 2.991 2.671 0.552 1.806 RESID 77 (A): 5.656 0.064 3.007 2.095 1.719 1.515 RESID 78 (V): -2.309 -0.030 ----- 0.693 -0.334 -0.045 RESID 79 (K): 5.638 ----- ----- 4.166 ----- 0.749 RESID 80 (N): ----- 0.102 -0.428 -0.717 -0.117 ----- RESID 81 (S): -8.822 -0.015 ----- -0.999 0.185 -1.309 RESID 82 (S): 3.961 0.030 1.797 0.545 0.688 0.405 RESID 83 (V): -1.582 -0.418 0.753 2.196 0.796 -0.041 RESID 84 (Q): -3.693 -0.421 0.011 1.477 0.242 -0.914 RESID 85 (F): 1.049 0.118 -0.897 1.458 -1.912 -0.297 RESID 86 (H): 5.103 -0.364 -1.792 -2.640 -1.483 0.297 RESID 87 (V): 1.371 -0.895 -1.085 0.883 -2.168 -0.537 RESID 88 (I): -1.767 -0.375 -1.236 0.634 3.821 -0.287 RESID 89 (F): -3.933 0.512 -0.780 -1.832 1.863 -1.039 RESID 90 (D): -1.750 -0.041 1.410 0.343 1.412 -0.020 RESID 91 (E): -1.980 -0.238 1.448 2.705 1.138 0.859 DATA CS_STAT_INFO N RMS: 4.345 ppm Count: 76 Average Difference: 0.344 +/- 4.360 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 84 Average Difference: 0.013 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 1.480 ppm Count: 69 Average Difference: -0.539 +/- 1.389 ppm DATA CS_STAT_INFO CA RMS: 1.907 ppm Count: 82 Average Difference: -0.489 +/- 1.855 ppm DATA CS_STAT_INFO CB RMS: 1.510 ppm Count: 78 Average Difference: -0.496 +/- 1.435 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 76 Average Difference: 0.034 +/- 0.678 ppm