For BMRB entry 25761: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.380 4.380 4.762 -0.382 RESID 2 (M): CA 52.819 52.819 54.828 -2.009 RESID 2 (M): CB 30.830 30.830 35.237 -4.407 RESID 3 (L): N 123.960 123.960 124.847 -0.887 RESID 3 (L): HA 4.290 4.290 4.712 -0.422 RESID 3 (L): CA 52.670 52.670 54.985 -2.315 RESID 3 (L): CB 39.928 39.928 41.740 -1.812 RESID 3 (L): H 8.399 8.399 8.421 -0.022 RESID 4 (L): N 123.372 123.372 123.655 -0.283 RESID 4 (L): HA 4.457 4.457 4.399 0.058 RESID 4 (L): CA 51.647 51.647 54.713 -3.066 RESID 4 (L): CB 41.002 41.002 42.340 -1.338 RESID 4 (L): H 8.134 8.134 8.157 -0.023 RESID 5 (S): N 117.439 117.439 111.857 5.582 RESID 5 (S): HA 4.628 4.628 4.385 0.243 RESID 5 (S): CA 56.192 56.192 56.531 -0.339 RESID 5 (S): CB 61.291 61.291 65.920 -4.629 RESID 5 (S): H 8.075 8.075 7.356 0.719 RESID 6 (T): N 121.297 121.297 118.457 2.840 RESID 6 (T): HA 3.713 3.713 3.912 -0.199 RESID 6 (T): CA 64.981 64.981 66.947 -1.966 RESID 6 (T): CB 65.860 65.860 68.589 -2.729 RESID 6 (T): H 7.681 7.681 8.556 -0.875 RESID 7 (D): N 119.550 119.550 120.365 -0.815 RESID 7 (D): HA 3.742 3.742 3.783 -0.041 RESID 7 (D): CA 54.997 54.997 56.948 -1.951 RESID 7 (D): CB 36.792 36.792 40.779 -3.987 RESID 7 (D): H 9.044 9.044 7.496 1.548 RESID 8 (I): N 123.495 123.495 119.695 3.800 RESID 8 (I): HA 3.721 3.721 3.643 0.078 RESID 8 (I): CA 60.975 60.975 63.371 -2.396 RESID 8 (I): CB 35.127 35.127 36.371 -1.244 RESID 8 (I): H 7.749 7.749 6.944 0.805 RESID 9 (W): N 124.446 124.446 119.898 4.548 RESID 9 (W): HA 3.844 3.844 4.370 -0.526 RESID 9 (W): CA 60.136 60.136 60.625 -0.489 RESID 9 (W): CB 26.975 26.975 28.478 -1.503 RESID 9 (W): H 8.232 8.232 7.247 0.985 RESID 10 (V): N 121.207 121.207 119.106 2.101 RESID 10 (V): HA 3.165 3.165 3.564 -0.399 RESID 10 (V): CA 64.235 64.235 66.281 -2.046 RESID 10 (V): CB 29.016 29.016 31.150 -2.134 RESID 10 (V): H 9.240 9.240 7.786 1.454 RESID 11 (A): N 120.679 120.679 122.928 -2.249 RESID 11 (A): HA 3.849 3.849 3.940 -0.091 RESID 11 (A): CA 52.479 52.479 55.245 -2.766 RESID 11 (A): CB 15.145 15.145 18.084 -2.939 RESID 11 (A): H 7.718 7.718 8.261 -0.543 RESID 12 (A): N 120.217 120.217 121.788 -1.571 RESID 12 (A): HA 3.905 3.905 4.050 -0.145 RESID 12 (A): CA 51.996 51.996 54.912 -2.916 RESID 12 (A): CB 14.939 14.939 18.339 -3.400 RESID 12 (A): H 7.642 7.642 7.894 -0.252 RESID 13 (L): N 122.821 122.821 120.403 2.418 RESID 13 (L): HA 3.545 3.545 4.039 -0.494 RESID 13 (L): CA 55.541 55.541 57.974 -2.433 RESID 13 (L): CB 38.449 38.449 41.893 -3.444 RESID 13 (L): H 7.320 7.320 8.488 -1.168 RESID 14 (I): N 117.258 117.258 118.470 -1.212 RESID 14 (I): HA 3.052 3.052 3.591 -0.539 RESID 14 (I): CA 62.205 62.205 64.181 -1.976 RESID 14 (I): CB 34.777 34.777 36.437 -1.660 RESID 14 (I): H 8.105 8.105 7.562 0.543 RESID 15 (R): N 117.921 117.921 119.314 -1.393 RESID 15 (R): HA 3.960 3.960 3.969 -0.009 RESID 15 (R): CA 56.068 56.068 59.134 -3.066 RESID 15 (R): CB 27.302 27.302 29.724 -2.422 RESID 15 (R): H 7.574 7.574 7.729 -0.155 RESID 16 (R): N 118.635 118.635 118.552 0.083 RESID 16 (R): HA 3.701 3.701 4.036 -0.335 RESID 16 (R): CA 57.654 57.654 58.871 -1.217 RESID 16 (R): CB 28.131 28.131 29.527 -1.396 RESID 16 (R): H 7.832 7.832 8.154 -0.322 RESID 17 (A): N 122.335 122.335 123.353 -1.018 RESID 17 (A): HA 3.052 3.052 3.212 -0.160 RESID 17 (A): CA 62.360 62.360 54.532 7.828 RESID 17 (A): CB 15.553 15.553 18.305 -2.752 RESID 17 (A): H 7.856 7.856 8.280 -0.424 RESID 18 (E): N 118.223 118.223 119.029 -0.806 RESID 18 (E): HA 3.991 3.991 4.054 -0.063 RESID 18 (E): CA 56.489 56.489 58.711 -2.222 RESID 18 (E): CB 26.786 26.786 29.477 -2.691 RESID 18 (E): H 8.303 8.303 7.870 0.433 RESID 19 (L): N 122.454 122.454 119.738 2.716 RESID 19 (L): HA 4.004 4.004 3.942 0.062 RESID 19 (L): CA 54.857 54.857 56.877 -2.020 RESID 19 (L): CB 39.115 39.115 41.961 -2.845 RESID 19 (L): H 8.402 8.402 7.536 0.866 RESID 20 (G): N 105.446 105.446 104.340 1.106 RESID 20 (G): CA 42.743 42.743 45.007 -2.264 RESID 20 (G): H 7.468 7.468 7.466 0.002 RESID 21 (G): N 107.714 107.714 108.152 -0.438 RESID 21 (G): CA 42.627 42.627 44.592 -1.965 RESID 21 (G): H 7.754 7.754 7.448 0.306 RESID 22 (A): N 123.725 123.725 120.630 3.095 RESID 22 (A): HA 4.664 4.664 4.723 -0.059 RESID 22 (A): CA 48.238 48.238 50.230 -1.992 RESID 22 (A): CB 19.283 19.283 21.303 -2.020 RESID 22 (A): H 8.012 8.012 7.341 0.671 RESID 23 (F): N 117.564 117.564 122.706 -5.142 RESID 23 (F): HA 4.839 4.839 4.507 0.332 RESID 23 (F): CA 53.762 53.762 56.704 -2.942 RESID 23 (F): CB 38.656 38.656 39.490 -0.835 RESID 23 (F): H 8.128 8.128 8.615 -0.487 RESID 24 (A): N 128.638 128.638 128.707 -0.069 RESID 24 (A): HA 5.452 5.452 5.310 0.142 RESID 24 (A): CA 47.511 47.511 50.735 -3.224 RESID 24 (A): CB 21.378 21.378 20.706 0.672 RESID 24 (A): H 8.542 8.542 7.686 0.856 RESID 25 (T): N 115.207 115.207 114.721 0.486 RESID 25 (T): HA 4.394 4.394 4.418 -0.024 RESID 25 (T): CA 57.830 57.830 61.126 -3.296 RESID 25 (T): CB 69.095 69.095 70.431 -1.336 RESID 25 (T): H 9.003 9.003 8.803 0.200 RESID 26 (V): N 125.712 125.712 123.373 2.339 RESID 26 (V): HA 4.182 4.182 4.576 -0.394 RESID 26 (V): CA 60.486 60.486 62.085 -1.599 RESID 26 (V): CB 28.548 28.548 32.936 -4.388 RESID 26 (V): H 8.739 8.739 8.465 0.274 RESID 27 (A): N 134.206 134.206 132.109 2.097 RESID 27 (A): HA 4.245 4.245 4.559 -0.314 RESID 27 (A): CA 50.742 50.742 51.921 -1.179 RESID 27 (A): CB 16.531 16.531 20.780 -4.249 RESID 27 (A): H 8.412 8.412 9.201 -0.789 RESID 28 (R): N 117.751 117.751 119.032 -1.281 RESID 28 (R): HA 4.208 4.208 4.443 -0.235 RESID 28 (R): CA 53.658 53.658 56.325 -2.667 RESID 28 (R): CB 31.000 31.000 33.601 -2.601 RESID 28 (R): H 8.090 8.090 7.549 0.541 RESID 29 (K): N 128.417 128.417 123.923 4.494 RESID 29 (K): HA 3.109 3.109 3.156 -0.047 RESID 29 (K): CA 52.792 52.792 54.284 -1.492 RESID 29 (K): CB 30.289 30.289 32.462 -2.173 RESID 29 (K): H 8.536 8.536 8.293 0.243 RESID 30 (G): CA 40.858 40.858 43.935 -3.077 RESID 31 (D): N 120.477 120.477 120.386 0.091 RESID 31 (D): HA 4.504 4.504 4.572 -0.068 RESID 31 (D): CA 52.637 52.637 54.954 -2.317 RESID 31 (D): CB 40.350 40.350 42.469 -2.119 RESID 31 (D): H 8.445 8.445 8.047 0.398 RESID 32 (A): N 133.865 133.865 129.710 4.155 RESID 32 (A): HA 4.369 4.369 4.590 -0.221 RESID 32 (A): CA 53.287 53.287 54.668 -1.381 RESID 32 (A): CB 17.055 17.055 19.305 -2.250 RESID 32 (A): H 9.236 9.236 8.910 0.326 RESID 33 (R): N 113.991 113.991 118.254 -4.263 RESID 33 (R): HA 4.414 4.414 4.377 0.037 RESID 33 (R): CA 55.785 55.785 57.585 -1.800 RESID 33 (R): CB 28.183 28.183 31.587 -3.404 RESID 33 (R): H 7.913 7.913 8.958 -1.045 RESID 34 (A): N 120.593 120.593 121.677 -1.084 RESID 34 (A): HA 4.674 4.674 4.689 -0.015 RESID 34 (A): CA 48.536 48.536 50.936 -2.400 RESID 34 (A): CB 17.814 17.814 19.378 -1.564 RESID 34 (A): H 8.306 8.306 8.258 0.047 RESID 35 (G): N 107.349 107.349 107.778 -0.429 RESID 35 (G): CA 44.450 44.450 43.887 0.563 RESID 35 (G): H 7.715 7.715 7.754 -0.039 RESID 36 (A): N 127.073 127.073 124.728 2.345 RESID 36 (A): HA 4.358 4.358 5.158 -0.800 RESID 36 (A): CA 49.141 49.141 50.660 -1.519 RESID 36 (A): CB 16.967 16.967 21.169 -4.202 RESID 36 (A): H 8.935 8.935 8.253 0.682 RESID 37 (V): N 116.903 116.903 116.889 0.014 RESID 37 (V): HA 4.749 4.749 4.890 -0.141 RESID 37 (V): CB 33.582 33.582 35.455 -1.873 RESID 37 (V): H 7.830 7.830 8.774 -0.944 RESID 38 (L): N 126.366 126.366 125.173 1.193 RESID 38 (L): HA 5.531 5.531 5.133 0.398 RESID 38 (L): CA 50.875 50.875 53.718 -2.843 RESID 38 (L): CB 41.970 41.970 44.380 -2.410 RESID 38 (L): H 8.926 8.926 8.639 0.287 RESID 39 (V): N 121.843 121.843 120.540 1.303 RESID 39 (V): HA 4.879 4.879 4.842 0.037 RESID 39 (V): CA 58.343 58.343 61.468 -3.125 RESID 39 (V): CB 32.192 32.192 33.724 -1.532 RESID 39 (V): H 8.819 8.819 9.183 -0.364 RESID 40 (K): N 129.592 129.592 128.129 1.463 RESID 40 (K): HA 5.279 5.279 4.775 0.504 RESID 40 (K): CA 47.991 47.991 54.843 -6.851 RESID 40 (K): CB 31.682 31.682 35.575 -3.893 RESID 40 (K): H 9.438 9.438 8.922 0.516 RESID 41 (A): N 131.659 131.659 128.386 3.273 RESID 41 (A): HA 5.249 5.249 5.097 0.152 RESID 41 (A): CA 51.816 51.816 51.008 0.808 RESID 41 (A): CB 17.645 17.645 21.781 -4.136 RESID 41 (A): H 9.349 9.349 9.098 0.251 RESID 42 (V): N 127.668 127.668 125.363 2.305 RESID 42 (V): HA 4.269 4.269 4.332 -0.063 RESID 42 (V): CA 59.621 59.621 61.756 -2.135 RESID 42 (V): CB 31.878 31.878 34.001 -2.123 RESID 42 (V): H 9.517 9.517 8.557 0.960 RESID 43 (D): N 127.524 127.524 127.640 -0.116 RESID 43 (D): HA 4.886 4.886 5.108 -0.222 RESID 43 (D): CA 49.630 49.630 52.671 -3.041 RESID 43 (D): CB 38.527 38.527 41.256 -2.729 RESID 43 (D): H 8.821 8.821 8.540 0.281 RESID 44 (R): N 123.676 123.676 125.339 -1.663 RESID 44 (R): HA 4.095 4.095 4.265 -0.170 RESID 44 (R): CA 54.671 54.671 56.626 -1.955 RESID 44 (R): CB 28.094 28.094 29.924 -1.830 RESID 44 (R): H 8.435 8.435 7.999 0.436 RESID 45 (R): N 120.486 120.486 120.347 0.139 RESID 45 (R): HA 4.131 4.131 4.252 -0.121 RESID 45 (R): CA 56.607 56.607 58.648 -2.042 RESID 45 (R): CB 28.064 28.064 30.930 -2.866 RESID 45 (R): H 8.551 8.551 8.587 -0.036 RESID 46 (E): N 116.189 116.189 116.623 -0.434 RESID 46 (E): HA 4.253 4.253 4.308 -0.055 RESID 46 (E): CA 53.438 53.438 56.608 -3.170 RESID 46 (E): CB 28.616 28.616 30.483 -1.867 RESID 46 (E): H 7.918 7.918 8.870 -0.952 RESID 47 (G): N 108.218 108.218 109.792 -1.574 RESID 47 (G): CA 43.970 43.970 45.401 -1.431 RESID 47 (G): H 8.159 8.159 8.066 0.093 RESID 48 (T): N 109.683 109.683 110.996 -1.313 RESID 48 (T): HA 4.639 4.639 4.537 0.102 RESID 48 (T): CA 57.215 57.215 59.895 -2.680 RESID 48 (T): CB 69.275 69.275 71.012 -1.737 RESID 48 (T): H 7.485 7.485 7.879 -0.394 RESID 49 (A): N 122.571 122.571 121.204 1.367 RESID 49 (A): HA 5.156 5.156 5.098 0.058 RESID 49 (A): CA 48.011 48.011 51.648 -3.637 RESID 49 (A): CB 21.004 21.004 22.216 -1.212 RESID 49 (A): H 8.530 8.530 8.019 0.511 RESID 50 (R): N 115.654 115.654 117.666 -2.012 RESID 50 (R): HA 4.640 4.640 4.662 -0.022 RESID 50 (R): CA 51.506 51.506 55.537 -4.031 RESID 50 (R): CB 33.832 33.832 35.254 -1.421 RESID 50 (R): H 8.168 8.168 8.827 -0.659 RESID 51 (L): N 122.400 122.400 120.695 1.705 RESID 51 (L): HA 5.274 5.274 4.667 0.607 RESID 51 (L): CA 50.376 50.376 54.059 -3.683 RESID 51 (L): CB 44.159 44.159 45.462 -1.303 RESID 51 (L): H 8.213 8.213 8.295 -0.082 RESID 52 (F): N 124.579 124.579 122.351 2.228 RESID 52 (F): HA 5.550 5.550 5.337 0.213 RESID 52 (F): CA 53.674 53.674 56.251 -2.577 RESID 52 (F): CB 40.619 40.619 43.225 -2.606 RESID 52 (F): H 9.546 9.546 9.217 0.329 RESID 53 (S): N 115.953 115.953 115.483 0.470 RESID 53 (S): HA 5.267 5.267 5.228 0.039 RESID 53 (S): CA 53.513 53.513 56.902 -3.389 RESID 53 (S): CB 64.255 64.255 66.701 -2.446 RESID 53 (S): H 9.727 9.727 9.146 0.581 RESID 54 (E): N 124.987 124.987 123.567 1.420 RESID 54 (E): HA 3.608 3.608 4.129 -0.521 RESID 54 (E): CA 53.317 53.317 56.337 -3.020 RESID 54 (E): CB 32.677 32.677 30.155 2.522 RESID 54 (E): H 8.431 8.431 8.086 0.345 RESID 55 (A): N 127.789 127.789 121.157 6.632 RESID 55 (A): HA 4.260 4.260 4.482 -0.222 RESID 55 (A): CA 48.005 48.005 51.213 -3.208 RESID 55 (A): CB 19.682 19.682 21.105 -1.423 RESID 55 (A): H 8.430 8.430 7.683 0.747 RESID 56 (T): N 111.341 111.341 111.136 0.205 RESID 56 (T): HA 5.038 5.038 5.444 -0.406 RESID 56 (T): CA 58.078 58.078 60.063 -1.985 RESID 56 (T): CB 68.505 68.505 71.725 -3.220 RESID 56 (T): H 7.923 7.923 8.073 -0.150 RESID 57 (R): N 124.295 124.295 121.266 3.029 RESID 57 (R): HA 4.587 4.587 4.735 -0.148 RESID 57 (R): CA 52.325 52.325 54.832 -2.507 RESID 57 (R): CB 29.667 29.667 30.915 -1.248 RESID 57 (R): H 9.054 9.054 8.856 0.198 RESID 58 (G): N 109.220 109.220 109.505 -0.285 RESID 58 (G): CA 44.596 44.596 47.117 -2.521 RESID 58 (G): H 8.706 8.706 8.644 0.062 RESID 59 (D): N 120.555 120.555 120.634 -0.079 RESID 59 (D): HA 4.586 4.586 4.618 -0.032 RESID 59 (D): CA 50.369 50.369 53.381 -3.012 RESID 59 (D): CB 37.397 37.397 40.982 -3.585 RESID 59 (D): H 8.194 8.194 8.278 -0.084 RESID 60 (G): N 107.833 107.833 107.545 0.288 RESID 60 (G): CA 42.913 42.913 45.125 -2.212 RESID 60 (G): H 7.999 7.999 7.682 0.317 RESID 61 (E): N 121.205 121.205 119.657 1.548 RESID 61 (E): HA 4.186 4.186 4.188 -0.002 RESID 61 (E): CA 53.994 53.994 56.611 -2.617 RESID 61 (E): CB 27.931 27.931 30.499 -2.568 RESID 61 (E): H 7.910 7.910 8.222 -0.312 RESID 62 (R): N 125.261 125.261 125.608 -0.347 RESID 62 (R): HA 4.812 4.812 5.314 -0.502 RESID 62 (R): CA 52.887 52.887 55.089 -2.202 RESID 62 (R): CB 28.918 28.918 32.543 -3.625 RESID 62 (R): H 8.219 8.219 8.351 -0.132 RESID 63 (F): N 120.777 120.777 118.192 2.585 RESID 63 (F): HA 4.879 4.879 4.864 0.015 RESID 63 (F): CA 52.800 52.800 55.291 -2.491 RESID 63 (F): CB 39.163 39.163 41.378 -2.215 RESID 63 (F): H 8.431 8.431 8.460 -0.029 RESID 64 (W): N 119.550 119.550 121.219 -1.669 RESID 64 (W): HA 5.026 5.026 5.199 -0.173 RESID 64 (W): CA 53.189 53.189 55.741 -2.552 RESID 64 (W): CB 29.883 29.883 29.948 -0.066 RESID 64 (W): H 8.914 8.914 8.621 0.293 RESID 65 (M): N 118.324 118.324 121.801 -3.477 RESID 65 (M): HA 5.156 5.156 5.188 -0.032 RESID 65 (M): CA 50.438 50.438 54.566 -4.128 RESID 65 (M): CB 32.296 32.296 34.816 -2.520 RESID 65 (M): H 9.282 9.282 8.831 0.451 RESID 66 (Q): N 119.469 119.469 116.878 2.591 RESID 66 (Q): HA 5.514 5.514 4.815 0.699 RESID 66 (Q): CA 49.965 49.965 52.278 -2.313 RESID 66 (Q): CB 28.500 28.500 27.865 0.635 RESID 66 (Q): H 8.785 8.785 8.808 -0.023 RESID 67 (P): HA 4.121 4.121 4.383 -0.262 RESID 67 (P): CA 60.866 60.866 63.246 -2.380 RESID 67 (P): CB 30.037 30.037 32.008 -1.971 RESID 68 (V): N 119.433 119.433 120.106 -0.673 RESID 68 (V): HA 3.959 3.959 4.284 -0.325 RESID 68 (V): CA 57.834 57.834 60.300 -2.466 RESID 68 (V): CB 31.032 31.032 32.997 -1.965 RESID 68 (V): H 8.464 8.464 7.635 0.829 RESID 69 (R): N 127.119 127.119 127.204 -0.085 RESID 69 (R): HA 4.336 4.336 4.323 0.013 RESID 69 (R): CA 51.812 51.812 56.079 -4.267 RESID 69 (R): CB 25.923 25.923 28.235 -2.312 RESID 69 (R): H 8.519 8.519 8.812 -0.293 RESID 70 (S): N 115.574 115.574 115.205 0.369 RESID 70 (S): HA 4.598 4.598 4.662 -0.064 RESID 70 (S): CA 54.127 54.127 56.331 -2.204 RESID 70 (S): CB 62.189 62.189 64.645 -2.456 RESID 70 (S): H 7.955 7.955 7.875 0.080 RESID 71 (T): N 114.592 114.592 117.032 -2.440 RESID 71 (T): HA 5.244 5.244 4.531 0.713 RESID 71 (T): CA 58.147 58.147 61.286 -3.139 RESID 71 (T): CB 66.895 66.895 69.059 -2.165 RESID 71 (T): H 8.285 8.285 8.606 -0.321 RESID 72 (F): N 125.101 125.101 122.633 2.468 RESID 72 (F): HA 4.941 4.941 4.426 0.515 RESID 72 (F): CA 53.135 53.135 58.925 -5.790 RESID 72 (F): CB 36.931 36.931 39.519 -2.588 RESID 72 (F): H 8.649 8.649 7.825 0.824 RESID 73 (E): N 129.014 129.014 126.446 2.568 RESID 73 (E): HA 3.551 3.551 3.959 -0.408 RESID 73 (E): CA 59.415 59.415 61.940 -2.525 RESID 73 (E): CB 33.892 33.892 28.433 5.459 RESID 73 (E): H 9.018 9.018 8.994 0.024 RESID 74 (P): CB 29.097 29.097 31.159 -2.062 RESID 75 (D): N 116.246 116.246 120.323 -4.077 RESID 75 (D): HA 4.450 4.450 4.488 -0.038 RESID 75 (D): CA 54.550 54.550 57.044 -2.494 RESID 75 (D): CB 37.741 37.741 40.366 -2.625 RESID 75 (D): H 7.493 7.493 7.939 -0.446 RESID 76 (L): N 121.503 121.503 120.424 1.079 RESID 76 (L): HA 3.986 3.986 4.011 -0.025 RESID 76 (L): CA 54.244 54.244 58.098 -3.854 RESID 76 (L): CB 37.239 37.239 41.961 -4.722 RESID 76 (L): H 7.651 7.651 7.733 -0.082 RESID 77 (D): N 120.554 120.554 119.605 0.949 RESID 77 (D): HA 4.291 4.291 4.393 -0.102 RESID 77 (D): CA 54.695 54.695 57.161 -2.466 RESID 77 (D): CB 37.194 37.194 40.917 -3.723 RESID 77 (D): H 8.117 8.117 8.324 -0.207 RESID 78 (A): N 121.953 121.953 120.600 1.353 RESID 78 (A): HA 4.143 4.143 4.118 0.025 RESID 78 (A): CA 52.370 52.370 54.507 -2.136 RESID 78 (A): CB 15.399 15.399 18.554 -3.155 RESID 78 (A): H 7.904 7.904 7.989 -0.085 RESID 79 (Y): N 119.746 119.746 120.505 -0.759 RESID 79 (Y): HA 3.889 3.889 4.060 -0.171 RESID 79 (Y): CA 59.385 59.385 62.145 -2.760 RESID 79 (Y): CB 35.811 35.811 38.307 -2.496 RESID 79 (Y): H 7.422 7.422 8.268 -0.846 RESID 80 (A): N 122.107 122.107 117.267 4.840 RESID 80 (A): HA 3.770 3.770 4.163 -0.393 RESID 80 (A): CA 52.530 52.530 53.927 -1.397 RESID 80 (A): CB 15.378 15.378 17.798 -2.420 RESID 80 (A): H 8.376 8.376 8.478 -0.102 RESID 81 (E): N 118.620 118.620 119.616 -0.996 RESID 81 (E): HA 3.844 3.844 4.164 -0.320 RESID 81 (E): CA 56.713 56.713 58.066 -1.353 RESID 81 (E): CB 26.879 26.879 29.926 -3.047 RESID 81 (E): H 8.149 8.149 7.745 0.404 RESID 82 (R): N 120.032 120.032 121.004 -0.972 RESID 82 (R): HA 3.748 3.748 3.920 -0.172 RESID 82 (R): CA 56.787 56.787 59.164 -2.377 RESID 82 (R): CB 25.153 25.153 30.155 -5.003 RESID 82 (R): H 7.535 7.535 8.404 -0.869 RESID 83 (A): N 122.089 122.089 120.710 1.379 RESID 83 (A): HA 3.708 3.708 3.860 -0.152 RESID 83 (A): CA 52.325 52.325 54.940 -2.615 RESID 83 (A): CB 15.669 15.669 18.211 -2.542 RESID 83 (A): H 8.467 8.467 8.109 0.358 RESID 84 (A): N 118.529 118.529 118.225 0.304 RESID 84 (A): HA 4.242 4.242 4.189 0.053 RESID 84 (A): CA 49.989 49.989 53.438 -3.449 RESID 84 (A): CB 15.181 15.181 18.535 -3.354 RESID 84 (A): H 7.517 7.517 7.564 -0.047 RESID 85 (R): N 117.478 117.478 116.826 0.652 RESID 85 (R): HA 3.987 3.987 4.232 -0.245 RESID 85 (R): CA 55.691 55.691 57.753 -2.062 RESID 85 (R): CB 27.586 27.586 30.696 -3.110 RESID 85 (R): H 7.278 7.278 7.562 -0.284 RESID 86 (I): N 118.079 118.079 117.396 0.683 RESID 86 (I): HA 3.747 3.747 4.191 -0.444 RESID 86 (I): CA 60.531 60.531 61.579 -1.048 RESID 86 (I): CB 36.213 36.213 40.005 -3.792 RESID 86 (I): H 7.286 7.286 7.686 -0.400 RESID 87 (D): N 117.833 117.833 122.160 -4.327 RESID 87 (D): HA 4.980 4.980 4.854 0.126 RESID 87 (D): CA 47.642 47.642 53.387 -5.745 RESID 87 (D): CB 39.176 39.176 42.017 -2.841 RESID 87 (D): H 7.973 7.973 8.124 -0.151 RESID 88 (P): HA 4.641 4.641 4.438 0.203 RESID 88 (P): CA 60.549 60.549 64.067 -3.518 RESID 88 (P): CB 29.559 29.559 32.454 -2.895 RESID 89 (D): N 120.189 120.189 117.863 2.326 RESID 89 (D): HA 4.686 4.686 4.747 -0.061 RESID 89 (D): CB 39.373 39.373 41.855 -2.482 RESID 89 (D): H 7.960 7.960 8.261 -0.301 RESID 90 (I): N 120.372 120.372 122.626 -2.254 RESID 90 (I): HA 4.555 4.555 4.642 -0.087 RESID 90 (I): CA 60.022 60.022 59.367 0.655 RESID 90 (I): CB 38.198 38.198 40.329 -2.131 RESID 90 (I): H 7.234 7.234 8.340 -1.106 RESID 91 (W): N 122.596 122.596 127.494 -4.898 RESID 91 (W): HA 4.889 4.889 4.784 0.105 RESID 91 (W): CA 52.667 52.667 56.334 -3.667 RESID 91 (W): CB 28.630 28.630 30.908 -2.278 RESID 91 (W): H 9.295 9.295 8.974 0.321 RESID 92 (V): N 118.958 118.958 119.187 -0.229 RESID 92 (V): HA 5.148 5.148 4.577 0.571 RESID 92 (V): CA 59.397 59.397 61.869 -2.472 RESID 92 (V): CB 31.825 31.825 34.492 -2.667 RESID 92 (V): H 9.040 9.040 8.343 0.697 RESID 93 (V): N 129.129 129.129 126.719 2.410 RESID 93 (V): HA 4.769 4.769 4.955 -0.186 RESID 93 (V): CA 57.315 57.315 60.488 -3.173 RESID 93 (V): CB 32.548 32.548 34.986 -2.438 RESID 93 (V): H 9.201 9.201 8.927 0.274 RESID 94 (E): N 126.192 126.192 125.956 0.236 RESID 94 (E): HA 5.412 5.412 4.871 0.541 RESID 94 (E): CA 51.764 51.764 54.301 -2.537 RESID 94 (E): CB 29.584 29.584 32.821 -3.237 RESID 94 (E): H 9.161 9.161 9.118 0.043 RESID 95 (I): N 125.285 125.285 124.729 0.556 RESID 95 (I): HA 4.771 4.771 4.481 0.290 RESID 95 (I): CA 57.319 57.319 59.333 -2.014 RESID 95 (I): CB 38.475 38.475 37.035 1.440 RESID 95 (I): H 9.347 9.347 8.754 0.593 RESID 96 (E): N 128.539 128.539 128.454 0.085 RESID 96 (E): HA 5.155 5.155 4.570 0.585 RESID 96 (E): CA 52.551 52.551 56.464 -3.913 RESID 96 (E): CB 29.061 29.061 28.975 0.086 RESID 96 (E): H 9.390 9.390 8.175 1.215 RESID 97 (D): N 123.516 123.516 123.930 -0.414 RESID 97 (D): HA 5.319 5.319 4.765 0.554 RESID 97 (D): CA 50.769 50.769 53.155 -2.386 RESID 97 (D): CB 45.837 45.837 43.476 2.361 RESID 97 (D): H 8.582 8.582 7.798 0.784 RESID 98 (R): N 127.597 127.597 120.369 7.228 RESID 98 (R): HA 4.071 4.071 4.174 -0.103 RESID 98 (R): CA 56.486 56.486 59.420 -2.934 RESID 98 (R): CB 27.570 27.570 30.713 -3.143 RESID 98 (R): H 8.914 8.914 8.639 0.275 RESID 99 (D): N 115.196 115.196 118.191 -2.995 RESID 99 (D): HA 4.978 4.978 4.757 0.221 RESID 99 (D): CA 51.008 51.008 53.127 -2.119 RESID 99 (D): CB 39.782 39.782 39.709 0.073 RESID 99 (D): H 7.379 7.379 8.118 -0.739 RESID 100 (G): N 106.976 106.976 108.368 -1.392 RESID 100 (G): CA 44.633 44.633 46.062 -1.429 RESID 100 (G): H 7.481 7.481 8.021 -0.540 RESID 101 (R): N 120.072 120.072 118.462 1.610 RESID 101 (R): HA 3.442 3.442 4.245 -0.803 RESID 101 (R): CA 54.187 54.187 56.270 -2.083 RESID 101 (R): CB 27.859 27.859 31.506 -3.647 RESID 101 (R): H 8.798 8.798 7.539 1.259 RESID 102 (H): N 112.990 112.990 115.416 -2.426 RESID 102 (H): HA 4.353 4.353 4.537 -0.184 RESID 102 (H): CA 51.683 51.683 55.592 -3.909 RESID 102 (H): CB 29.524 29.524 30.557 -1.033 RESID 102 (H): H 5.928 5.928 7.852 -1.924 RESID 103 (F): N 106.623 106.623 114.945 -8.322 RESID 103 (F): HA 3.393 3.393 3.859 -0.466 RESID 103 (F): CA 57.875 57.875 58.918 -1.043 RESID 103 (F): CB 33.351 33.351 36.641 -3.290 RESID 103 (F): H 6.660 6.660 6.847 -0.187 RESID 104 (L): N 123.743 123.743 120.318 3.425 RESID 104 (L): HA 4.248 4.248 4.240 0.008 RESID 104 (L): CA 52.850 52.850 55.297 -2.447 RESID 104 (L): CB 38.257 38.257 42.091 -3.834 RESID 104 (L): H 10.737 10.737 7.059 3.678 RESID 105 (T): N 113.822 113.822 115.999 -2.177 RESID 105 (T): HA 4.313 4.313 4.319 -0.006 RESID 105 (T): CA 59.658 59.658 63.089 -3.431 RESID 105 (T): CB 66.210 66.210 68.985 -2.775 RESID 105 (T): H 9.213 9.213 8.467 0.746 RESID 106 (E): N 123.871 123.871 120.798 3.073 RESID 106 (E): HA 4.613 4.613 4.784 -0.171 RESID 106 (E): CB 24.135 24.135 32.038 -7.903 RESID 106 (E): H 7.734 7.734 7.864 -0.130 RESID 107 (P): HA 4.264 4.264 4.478 -0.214 RESID 107 (P): CA 61.464 61.464 63.240 -1.776 RESID 107 (P): CB 29.803 29.803 32.564 -2.761 RESID 108 (V): N 120.628 120.628 121.207 -0.579 RESID 108 (V): CA 57.808 57.808 59.849 -2.041 RESID 108 (V): CB 32.190 32.190 35.108 -2.918 RESID 108 (V): H 8.137 8.137 8.143 -0.006 RESID 109 (E): N 128.850 128.850 127.842 1.008 RESID 109 (E): HA 4.439 4.439 4.823 -0.384 RESID 109 (E): CA 53.908 53.908 55.527 -1.619 RESID 109 (E): CB 28.447 28.447 31.846 -3.399 RESID 109 (E): H 9.095 9.095 9.250 -0.155 N HA C CA CB H RESID 3 (L): -0.887 -0.422 ----- -2.315 -1.812 -0.022 RESID 4 (L): -0.283 0.058 ----- -3.066 -1.338 -0.023 RESID 5 (S): 5.582 0.243 ----- -0.339 -4.629 0.719 RESID 6 (T): 2.840 -0.199 ----- -1.966 -2.729 -0.875 RESID 7 (D): -0.815 -0.041 ----- -1.951 -3.987 1.548 RESID 8 (I): 3.800 0.078 ----- -2.396 -1.244 0.805 RESID 9 (W): 4.548 -0.526 ----- -0.489 -1.503 0.985 RESID 10 (V): 2.101 -0.399 ----- -2.046 -2.134 1.454 RESID 11 (A): -2.249 -0.091 ----- -2.766 -2.939 -0.543 RESID 12 (A): -1.571 -0.145 ----- -2.916 -3.400 -0.252 RESID 13 (L): 2.418 -0.494 ----- -2.433 -3.444 -1.168 RESID 14 (I): -1.212 -0.539 ----- -1.976 -1.660 0.543 RESID 15 (R): -1.393 -0.009 ----- -3.066 -2.422 -0.155 RESID 16 (R): 0.083 -0.335 ----- -1.217 -1.396 -0.322 RESID 17 (A): -1.018 -0.160 ----- 7.828 -2.752 -0.424 RESID 18 (E): -0.806 -0.063 ----- -2.222 -2.691 0.433 RESID 19 (L): 2.716 0.062 ----- -2.020 -2.845 0.866 RESID 20 (G): 1.106 ----- ----- -2.264 ----- 0.002 RESID 21 (G): -0.438 ----- ----- -1.965 ----- 0.306 RESID 22 (A): 3.095 -0.059 ----- -1.992 -2.020 0.671 RESID 23 (F): -5.142 0.332 ----- -2.942 -0.835 -0.487 RESID 24 (A): -0.069 0.142 ----- -3.224 0.672 0.856 RESID 25 (T): 0.486 -0.024 ----- -3.296 -1.336 0.200 RESID 26 (V): 2.339 -0.394 ----- -1.599 -4.388 0.274 RESID 27 (A): 2.097 -0.314 ----- -1.179 -4.249 -0.789 RESID 28 (R): -1.281 -0.235 ----- -2.667 -2.601 0.541 RESID 29 (K): 4.494 -0.047 ----- -1.492 -2.173 0.243 RESID 30 (G): ----- ----- ----- -3.077 ----- ----- RESID 31 (D): 0.091 -0.068 ----- -2.317 -2.119 0.398 RESID 32 (A): 4.155 -0.221 ----- -1.381 -2.250 0.326 RESID 33 (R): -4.263 0.037 ----- -1.800 -3.404 -1.045 RESID 34 (A): -1.084 -0.015 ----- -2.400 -1.564 0.047 RESID 35 (G): -0.429 ----- ----- 0.563 ----- -0.039 RESID 36 (A): 2.345 -0.800 ----- -1.519 -4.202 0.682 RESID 37 (V): 0.014 -0.141 ----- ----- -1.873 -0.944 RESID 38 (L): 1.193 0.398 ----- -2.843 -2.410 0.287 RESID 39 (V): 1.303 0.037 ----- -3.125 -1.532 -0.364 RESID 40 (K): 1.463 0.504 ----- -6.851 -3.893 0.516 RESID 41 (A): 3.273 0.152 ----- 0.808 -4.136 0.251 RESID 42 (V): 2.305 -0.063 ----- -2.135 -2.123 0.960 RESID 43 (D): -0.116 -0.222 ----- -3.041 -2.729 0.281 RESID 44 (R): -1.663 -0.170 ----- -1.955 -1.830 0.436 RESID 45 (R): 0.139 -0.121 ----- -2.042 -2.866 -0.036 RESID 46 (E): -0.434 -0.055 ----- -3.170 -1.867 -0.952 RESID 47 (G): -1.574 ----- ----- -1.431 ----- 0.093 RESID 48 (T): -1.313 0.102 ----- -2.680 -1.737 -0.394 RESID 49 (A): 1.367 0.058 ----- -3.637 -1.212 0.511 RESID 50 (R): -2.012 -0.022 ----- -4.031 -1.421 -0.659 RESID 51 (L): 1.705 0.607 ----- -3.683 -1.303 -0.082 RESID 52 (F): 2.228 0.213 ----- -2.577 -2.606 0.329 RESID 53 (S): 0.470 0.039 ----- -3.389 -2.446 0.581 RESID 54 (E): 1.420 -0.521 ----- -3.020 2.522 0.345 RESID 55 (A): 6.632 -0.222 ----- -3.208 -1.423 0.747 RESID 56 (T): 0.205 -0.406 ----- -1.985 -3.220 -0.150 RESID 57 (R): 3.029 -0.148 ----- -2.507 -1.248 0.198 RESID 58 (G): -0.285 ----- ----- -2.521 ----- 0.062 RESID 59 (D): -0.079 -0.032 ----- -3.012 -3.585 -0.084 RESID 60 (G): 0.288 ----- ----- -2.212 ----- 0.317 RESID 61 (E): 1.548 -0.002 ----- -2.617 -2.568 -0.312 RESID 62 (R): -0.347 -0.502 ----- -2.202 -3.625 -0.132 RESID 63 (F): 2.585 0.015 ----- -2.491 -2.215 -0.029 RESID 64 (W): -1.669 -0.173 ----- -2.552 -0.066 0.293 RESID 65 (M): -3.477 -0.032 ----- -4.128 -2.520 0.451 RESID 66 (Q): 2.591 0.699 ----- -2.313 0.635 -0.023 RESID 67 (P): ----- -0.262 ----- -2.380 -1.971 ----- RESID 68 (V): -0.673 -0.325 ----- -2.466 -1.965 0.829 RESID 69 (R): -0.085 0.013 ----- -4.267 -2.312 -0.293 RESID 70 (S): 0.369 -0.064 ----- -2.204 -2.456 0.080 RESID 71 (T): -2.440 0.713 ----- -3.139 -2.165 -0.321 RESID 72 (F): 2.468 0.515 ----- -5.790 -2.588 0.824 RESID 73 (E): 2.568 -0.408 ----- -2.525 5.459 0.024 RESID 74 (P): ----- ----- ----- ----- -2.062 ----- RESID 75 (D): -4.077 -0.038 ----- -2.494 -2.625 -0.446 RESID 76 (L): 1.079 -0.025 ----- -3.854 -4.722 -0.082 RESID 77 (D): 0.949 -0.102 ----- -2.466 -3.723 -0.207 RESID 78 (A): 1.353 0.025 ----- -2.136 -3.155 -0.085 RESID 79 (Y): -0.759 -0.171 ----- -2.760 -2.496 -0.846 RESID 80 (A): 4.840 -0.393 ----- -1.397 -2.420 -0.102 RESID 81 (E): -0.996 -0.320 ----- -1.353 -3.047 0.404 RESID 82 (R): -0.972 -0.172 ----- -2.377 -5.003 -0.869 RESID 83 (A): 1.379 -0.152 ----- -2.615 -2.542 0.358 RESID 84 (A): 0.304 0.053 ----- -3.449 -3.354 -0.047 RESID 85 (R): 0.652 -0.245 ----- -2.062 -3.110 -0.284 RESID 86 (I): 0.683 -0.444 ----- -1.048 -3.792 -0.400 RESID 87 (D): -4.327 0.126 ----- -5.745 -2.841 -0.151 RESID 88 (P): ----- 0.203 ----- -3.518 -2.895 ----- RESID 89 (D): 2.326 -0.061 ----- ----- -2.482 -0.301 RESID 90 (I): -2.254 -0.087 ----- 0.655 -2.131 -1.106 RESID 91 (W): -4.898 0.105 ----- -3.667 -2.278 0.321 RESID 92 (V): -0.229 0.571 ----- -2.472 -2.667 0.697 RESID 93 (V): 2.410 -0.186 ----- -3.173 -2.438 0.274 RESID 94 (E): 0.236 0.541 ----- -2.537 -3.237 0.043 RESID 95 (I): 0.556 0.290 ----- -2.014 1.440 0.593 RESID 96 (E): 0.085 0.585 ----- -3.913 0.086 1.215 RESID 97 (D): -0.414 0.554 ----- -2.386 2.361 0.784 RESID 98 (R): 7.228 -0.103 ----- -2.934 -3.143 0.275 RESID 99 (D): -2.995 0.221 ----- -2.119 0.073 -0.739 RESID 100 (G): -1.392 ----- ----- -1.429 ----- -0.540 RESID 101 (R): 1.610 -0.803 ----- -2.083 -3.647 1.259 RESID 102 (H): -2.426 -0.184 ----- -3.909 -1.033 -1.924 RESID 103 (F): -8.322 -0.466 ----- -1.043 -3.290 -0.187 RESID 104 (L): 3.425 0.008 ----- -2.447 -3.834 3.678 RESID 105 (T): -2.177 -0.006 ----- -3.431 -2.775 0.746 RESID 106 (E): 3.073 -0.171 ----- ----- -7.903 -0.130 RESID 107 (P): ----- -0.214 ----- -1.776 -2.761 ----- RESID 108 (V): -0.579 ----- ----- -2.041 -2.918 -0.006 RESID 109 (E): 1.008 -0.384 ----- -1.619 -3.399 -0.155 DATA CS_STAT_INFO N RMS: 2.510 ppm Count: 102 Average Difference: -0.399 +/- 2.491 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 98 Average Difference: 0.064 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.809 ppm Count: 104 Average Difference: 2.374 +/- 1.510 ppm DATA CS_STAT_INFO CB RMS: 2.852 ppm Count: 100 Average Difference: 2.329 +/- 1.656 ppm DATA CS_STAT_INFO HN RMS: 0.699 ppm Count: 102 Average Difference: -0.112 +/- 0.693 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.380 4.380 4.694 -0.314 RESID 2 (M): CA 52.819 52.819 54.870 -2.051 RESID 2 (M): CB 30.830 30.830 33.030 -2.200 RESID 3 (L): N 123.960 123.960 124.577 -0.617 RESID 3 (L): HA 4.290 4.290 4.666 -0.376 RESID 3 (L): CA 52.670 52.670 54.605 -1.935 RESID 3 (L): CB 39.928 39.928 41.812 -1.885 RESID 3 (L): H 8.399 8.399 8.335 0.064 RESID 4 (L): N 123.372 123.372 124.462 -1.090 RESID 4 (L): HA 4.457 4.457 4.112 0.345 RESID 4 (L): CA 51.647 51.647 55.014 -3.368 RESID 4 (L): CB 41.002 41.002 42.030 -1.028 RESID 4 (L): H 8.134 8.134 8.171 -0.037 RESID 5 (S): N 117.439 117.439 111.789 5.650 RESID 5 (S): HA 4.628 4.628 4.371 0.257 RESID 5 (S): CA 56.192 56.192 56.999 -0.807 RESID 5 (S): CB 61.291 61.291 65.931 -4.641 RESID 5 (S): H 8.075 8.075 7.545 0.530 RESID 6 (T): N 121.297 121.297 119.317 1.980 RESID 6 (T): HA 3.713 3.713 4.026 -0.313 RESID 6 (T): CA 64.981 64.981 66.919 -1.938 RESID 6 (T): CB 65.860 65.860 68.569 -2.709 RESID 6 (T): H 7.681 7.681 8.846 -1.165 RESID 7 (D): N 119.550 119.550 119.828 -0.278 RESID 7 (D): HA 3.742 3.742 3.796 -0.054 RESID 7 (D): CA 54.997 54.997 56.490 -1.493 RESID 7 (D): CB 36.792 36.792 40.070 -3.278 RESID 7 (D): H 9.044 9.044 7.642 1.402 RESID 8 (I): N 123.495 123.495 120.565 2.930 RESID 8 (I): HA 3.721 3.721 3.670 0.051 RESID 8 (I): CA 60.975 60.975 63.458 -2.483 RESID 8 (I): CB 35.127 35.127 36.446 -1.319 RESID 8 (I): H 7.749 7.749 7.105 0.644 RESID 9 (W): N 124.446 124.446 119.432 5.014 RESID 9 (W): HA 3.844 3.844 4.375 -0.531 RESID 9 (W): CA 60.136 60.136 60.384 -0.248 RESID 9 (W): CB 26.975 26.975 28.407 -1.432 RESID 9 (W): H 8.232 8.232 7.127 1.105 RESID 10 (V): N 121.207 121.207 119.959 1.248 RESID 10 (V): HA 3.165 3.165 3.489 -0.324 RESID 10 (V): CA 64.235 64.235 66.682 -2.447 RESID 10 (V): CB 29.016 29.016 31.156 -2.140 RESID 10 (V): H 9.240 9.240 7.601 1.639 RESID 11 (A): N 120.679 120.679 120.700 -0.021 RESID 11 (A): HA 3.849 3.849 4.046 -0.197 RESID 11 (A): CA 52.479 52.479 54.987 -2.508 RESID 11 (A): CB 15.145 15.145 18.054 -2.909 RESID 11 (A): H 7.718 7.718 8.389 -0.671 RESID 12 (A): N 120.217 120.217 122.194 -1.977 RESID 12 (A): HA 3.905 3.905 4.171 -0.266 RESID 12 (A): CA 51.996 51.996 54.490 -2.494 RESID 12 (A): CB 14.939 14.939 18.472 -3.533 RESID 12 (A): H 7.642 7.642 7.572 0.070 RESID 13 (L): N 122.821 122.821 121.670 1.151 RESID 13 (L): HA 3.545 3.545 4.014 -0.469 RESID 13 (L): CA 55.541 55.541 58.006 -2.465 RESID 13 (L): CB 38.449 38.449 41.905 -3.456 RESID 13 (L): H 7.320 7.320 8.312 -0.992 RESID 14 (I): N 117.258 117.258 117.253 0.005 RESID 14 (I): HA 3.052 3.052 3.573 -0.521 RESID 14 (I): CA 62.205 62.205 64.412 -2.207 RESID 14 (I): CB 34.777 34.777 36.539 -1.762 RESID 14 (I): H 8.105 8.105 8.524 -0.419 RESID 15 (R): N 117.921 117.921 119.268 -1.347 RESID 15 (R): HA 3.960 3.960 3.886 0.074 RESID 15 (R): CA 56.068 56.068 60.082 -4.014 RESID 15 (R): CB 27.302 27.302 29.891 -2.589 RESID 15 (R): H 7.574 7.574 7.645 -0.071 RESID 16 (R): N 118.635 118.635 119.399 -0.764 RESID 16 (R): HA 3.701 3.701 3.954 -0.253 RESID 16 (R): CA 57.654 57.654 59.044 -1.390 RESID 16 (R): CB 28.131 28.131 29.972 -1.841 RESID 16 (R): H 7.832 7.832 8.289 -0.457 RESID 17 (A): N 122.335 122.335 121.828 0.507 RESID 17 (A): HA 3.052 3.052 1.735 1.317 RESID 17 (A): CA 62.360 62.360 54.016 8.344 RESID 17 (A): CB 15.553 15.553 17.885 -2.332 RESID 17 (A): H 7.856 7.856 8.034 -0.178 RESID 18 (E): N 118.223 118.223 119.587 -1.364 RESID 18 (E): HA 3.991 3.991 4.189 -0.198 RESID 18 (E): CA 56.489 56.489 58.709 -2.220 RESID 18 (E): CB 26.786 26.786 29.467 -2.681 RESID 18 (E): H 8.303 8.303 7.976 0.327 RESID 19 (L): N 122.454 122.454 120.366 2.088 RESID 19 (L): HA 4.004 4.004 4.065 -0.061 RESID 19 (L): CA 54.857 54.857 56.736 -1.879 RESID 19 (L): CB 39.115 39.115 41.754 -2.639 RESID 19 (L): H 8.402 8.402 8.178 0.224 RESID 20 (G): N 105.446 105.446 105.803 -0.357 RESID 20 (G): CA 42.743 42.743 45.974 -3.231 RESID 20 (G): H 7.468 7.468 7.718 -0.250 RESID 21 (G): N 107.714 107.714 108.152 -0.438 RESID 21 (G): CA 42.627 42.627 44.716 -2.089 RESID 21 (G): H 7.754 7.754 7.763 -0.009 RESID 22 (A): N 123.725 123.725 121.475 2.250 RESID 22 (A): HA 4.664 4.664 4.650 0.014 RESID 22 (A): CA 48.238 48.238 50.937 -2.699 RESID 22 (A): CB 19.283 19.283 21.443 -2.160 RESID 22 (A): H 8.012 8.012 7.175 0.837 RESID 23 (F): N 117.564 117.564 120.867 -3.303 RESID 23 (F): HA 4.839 4.839 4.712 0.127 RESID 23 (F): CA 53.762 53.762 56.886 -3.124 RESID 23 (F): CB 38.656 38.656 41.328 -2.672 RESID 23 (F): H 8.128 8.128 8.017 0.111 RESID 24 (A): N 128.638 128.638 130.472 -1.834 RESID 24 (A): HA 5.452 5.452 5.476 -0.024 RESID 24 (A): CA 47.511 47.511 51.037 -3.526 RESID 24 (A): CB 21.378 21.378 22.576 -1.198 RESID 24 (A): H 8.542 8.542 7.774 0.768 RESID 25 (T): N 115.207 115.207 115.171 0.036 RESID 25 (T): HA 4.394 4.394 4.610 -0.216 RESID 25 (T): CA 57.830 57.830 60.938 -3.108 RESID 25 (T): CB 69.095 69.095 71.504 -2.409 RESID 25 (T): H 9.003 9.003 8.507 0.496 RESID 26 (V): N 125.712 125.712 121.144 4.568 RESID 26 (V): HA 4.182 4.182 4.617 -0.435 RESID 26 (V): CA 60.486 60.486 61.032 -0.546 RESID 26 (V): CB 28.548 28.548 34.008 -5.460 RESID 26 (V): H 8.739 8.739 8.403 0.336 RESID 27 (A): N 134.206 134.206 130.805 3.401 RESID 27 (A): HA 4.245 4.245 4.540 -0.295 RESID 27 (A): CA 50.742 50.742 52.303 -1.561 RESID 27 (A): CB 16.531 16.531 20.520 -3.989 RESID 27 (A): H 8.412 8.412 9.150 -0.738 RESID 28 (R): N 117.751 117.751 118.848 -1.097 RESID 28 (R): HA 4.208 4.208 4.452 -0.244 RESID 28 (R): CA 53.658 53.658 55.750 -2.092 RESID 28 (R): CB 31.000 31.000 33.520 -2.520 RESID 28 (R): H 8.090 8.090 7.483 0.607 RESID 29 (K): N 128.417 128.417 122.982 5.435 RESID 29 (K): HA 3.109 3.109 3.482 -0.373 RESID 29 (K): CA 52.792 52.792 54.292 -1.500 RESID 29 (K): CB 30.289 30.289 32.564 -2.275 RESID 29 (K): H 8.536 8.536 8.325 0.211 RESID 30 (G): CA 40.858 40.858 43.858 -3.000 RESID 31 (D): N 120.477 120.477 120.076 0.401 RESID 31 (D): HA 4.504 4.504 4.565 -0.061 RESID 31 (D): CA 52.637 52.637 55.036 -2.399 RESID 31 (D): CB 40.350 40.350 42.303 -1.953 RESID 31 (D): H 8.445 8.445 8.032 0.413 RESID 32 (A): N 133.865 133.865 129.592 4.273 RESID 32 (A): HA 4.369 4.369 4.464 -0.095 RESID 32 (A): CA 53.287 53.287 54.520 -1.233 RESID 32 (A): CB 17.055 17.055 19.054 -1.999 RESID 32 (A): H 9.236 9.236 9.048 0.188 RESID 33 (R): N 113.991 113.991 117.000 -3.009 RESID 33 (R): HA 4.414 4.414 4.383 0.031 RESID 33 (R): CA 55.785 55.785 57.902 -2.117 RESID 33 (R): CB 28.183 28.183 31.399 -3.216 RESID 33 (R): H 7.913 7.913 8.718 -0.805 RESID 34 (A): N 120.593 120.593 120.610 -0.017 RESID 34 (A): HA 4.674 4.674 4.666 0.008 RESID 34 (A): CA 48.536 48.536 50.927 -2.391 RESID 34 (A): CB 17.814 17.814 20.184 -2.370 RESID 34 (A): H 8.306 8.306 8.358 -0.052 RESID 35 (G): N 107.349 107.349 107.978 -0.629 RESID 35 (G): CA 44.450 44.450 44.254 0.196 RESID 35 (G): H 7.715 7.715 7.712 0.003 RESID 36 (A): N 127.073 127.073 128.135 -1.062 RESID 36 (A): HA 4.358 4.358 4.773 -0.415 RESID 36 (A): CA 49.141 49.141 51.959 -2.818 RESID 36 (A): CB 16.967 16.967 20.234 -3.267 RESID 36 (A): H 8.935 8.935 8.257 0.678 RESID 37 (V): N 116.903 116.903 117.910 -1.007 RESID 37 (V): HA 4.749 4.749 5.240 -0.491 RESID 37 (V): CB 33.582 33.582 35.890 -2.308 RESID 37 (V): H 7.830 7.830 8.234 -0.404 RESID 38 (L): N 126.366 126.366 125.931 0.435 RESID 38 (L): HA 5.531 5.531 5.220 0.311 RESID 38 (L): CA 50.875 50.875 53.329 -2.454 RESID 38 (L): CB 41.970 41.970 44.798 -2.828 RESID 38 (L): H 8.926 8.926 8.764 0.162 RESID 39 (V): N 121.843 121.843 122.331 -0.488 RESID 39 (V): HA 4.879 4.879 4.747 0.132 RESID 39 (V): CA 58.343 58.343 60.523 -2.180 RESID 39 (V): CB 32.192 32.192 32.710 -0.518 RESID 39 (V): H 8.819 8.819 8.406 0.413 RESID 40 (K): N 129.592 129.592 128.445 1.147 RESID 40 (K): HA 5.279 5.279 4.913 0.366 RESID 40 (K): CA 47.991 47.991 54.244 -6.253 RESID 40 (K): CB 31.682 31.682 35.893 -4.211 RESID 40 (K): H 9.438 9.438 9.202 0.236 RESID 41 (A): N 131.659 131.659 130.381 1.278 RESID 41 (A): HA 5.249 5.249 5.421 -0.172 RESID 41 (A): CA 51.816 51.816 50.577 1.239 RESID 41 (A): CB 17.645 17.645 21.744 -4.099 RESID 41 (A): H 9.349 9.349 8.861 0.488 RESID 42 (V): N 127.668 127.668 123.324 4.344 RESID 42 (V): HA 4.269 4.269 4.002 0.267 RESID 42 (V): CA 59.621 59.621 62.736 -3.115 RESID 42 (V): CB 31.878 31.878 33.555 -1.677 RESID 42 (V): H 9.517 9.517 8.540 0.977 RESID 43 (D): N 127.524 127.524 124.531 2.993 RESID 43 (D): HA 4.886 4.886 4.973 -0.087 RESID 43 (D): CA 49.630 49.630 52.537 -2.907 RESID 43 (D): CB 38.527 38.527 41.452 -2.925 RESID 43 (D): H 8.821 8.821 8.553 0.268 RESID 44 (R): N 123.676 123.676 124.920 -1.244 RESID 44 (R): HA 4.095 4.095 4.107 -0.012 RESID 44 (R): CA 54.671 54.671 58.332 -3.661 RESID 44 (R): CB 28.094 28.094 30.302 -2.208 RESID 44 (R): H 8.435 8.435 8.055 0.380 RESID 45 (R): N 120.486 120.486 118.543 1.943 RESID 45 (R): HA 4.131 4.131 4.181 -0.050 RESID 45 (R): CA 56.607 56.607 58.541 -1.934 RESID 45 (R): CB 28.064 28.064 30.739 -2.675 RESID 45 (R): H 8.551 8.551 8.149 0.402 RESID 46 (E): N 116.189 116.189 115.942 0.247 RESID 46 (E): HA 4.253 4.253 4.446 -0.193 RESID 46 (E): CA 53.438 53.438 55.904 -2.466 RESID 46 (E): CB 28.616 28.616 30.990 -2.374 RESID 46 (E): H 7.918 7.918 8.072 -0.154 RESID 47 (G): N 108.218 108.218 110.437 -2.219 RESID 47 (G): CA 43.970 43.970 46.055 -2.085 RESID 47 (G): H 8.159 8.159 8.348 -0.189 RESID 48 (T): N 109.683 109.683 111.478 -1.795 RESID 48 (T): HA 4.639 4.639 4.824 -0.185 RESID 48 (T): CA 57.215 57.215 59.862 -2.647 RESID 48 (T): CB 69.275 69.275 71.165 -1.889 RESID 48 (T): H 7.485 7.485 7.518 -0.033 RESID 49 (A): N 122.571 122.571 121.327 1.244 RESID 49 (A): HA 5.156 5.156 4.634 0.522 RESID 49 (A): CA 48.011 48.011 51.457 -3.446 RESID 49 (A): CB 21.004 21.004 22.178 -1.174 RESID 49 (A): H 8.530 8.530 8.066 0.464 RESID 50 (R): N 115.654 115.654 119.189 -3.535 RESID 50 (R): HA 4.640 4.640 4.622 0.018 RESID 50 (R): CA 51.506 51.506 53.996 -2.490 RESID 50 (R): CB 33.832 33.832 33.791 0.041 RESID 50 (R): H 8.168 8.168 8.436 -0.268 RESID 51 (L): N 122.400 122.400 123.033 -0.633 RESID 51 (L): HA 5.274 5.274 4.414 0.860 RESID 51 (L): CA 50.376 50.376 53.904 -3.529 RESID 51 (L): CB 44.159 44.159 44.529 -0.370 RESID 51 (L): H 8.213 8.213 8.175 0.038 RESID 52 (F): N 124.579 124.579 123.733 0.846 RESID 52 (F): HA 5.550 5.550 5.648 -0.098 RESID 52 (F): CA 53.674 53.674 55.503 -1.829 RESID 52 (F): CB 40.619 40.619 42.203 -1.583 RESID 52 (F): H 9.546 9.546 8.981 0.565 RESID 53 (S): N 115.953 115.953 115.503 0.450 RESID 53 (S): HA 5.267 5.267 5.422 -0.155 RESID 53 (S): CA 53.513 53.513 57.256 -3.743 RESID 53 (S): CB 64.255 64.255 67.082 -2.827 RESID 53 (S): H 9.727 9.727 9.091 0.636 RESID 54 (E): N 124.987 124.987 124.197 0.790 RESID 54 (E): HA 3.608 3.608 4.529 -0.921 RESID 54 (E): CA 53.317 53.317 55.250 -1.933 RESID 54 (E): CB 32.677 32.677 30.584 2.093 RESID 54 (E): H 8.431 8.431 8.152 0.279 RESID 55 (A): N 127.789 127.789 121.473 6.316 RESID 55 (A): HA 4.260 4.260 4.318 -0.058 RESID 55 (A): CA 48.005 48.005 51.367 -3.362 RESID 55 (A): CB 19.682 19.682 20.545 -0.863 RESID 55 (A): H 8.430 8.430 7.566 0.864 RESID 56 (T): N 111.341 111.341 112.277 -0.936 RESID 56 (T): HA 5.038 5.038 4.979 0.059 RESID 56 (T): CA 58.078 58.078 60.273 -2.195 RESID 56 (T): CB 68.505 68.505 71.170 -2.665 RESID 56 (T): H 7.923 7.923 8.114 -0.191 RESID 57 (R): N 124.295 124.295 124.111 0.184 RESID 57 (R): HA 4.587 4.587 4.470 0.117 RESID 57 (R): CA 52.325 52.325 55.939 -3.614 RESID 57 (R): CB 29.667 29.667 30.922 -1.255 RESID 57 (R): H 9.054 9.054 8.668 0.386 RESID 58 (G): N 109.220 109.220 107.298 1.922 RESID 58 (G): CA 44.596 44.596 46.044 -1.448 RESID 58 (G): H 8.706 8.706 8.666 0.040 RESID 59 (D): N 120.555 120.555 119.501 1.054 RESID 59 (D): HA 4.586 4.586 4.716 -0.130 RESID 59 (D): CA 50.369 50.369 52.705 -2.336 RESID 59 (D): CB 37.397 37.397 40.952 -3.555 RESID 59 (D): H 8.194 8.194 7.376 0.818 RESID 60 (G): N 107.833 107.833 108.821 -0.988 RESID 60 (G): CA 42.913 42.913 45.889 -2.976 RESID 60 (G): H 7.999 7.999 8.193 -0.194 RESID 61 (E): N 121.205 121.205 120.277 0.928 RESID 61 (E): HA 4.186 4.186 4.209 -0.023 RESID 61 (E): CA 53.994 53.994 55.881 -1.887 RESID 61 (E): CB 27.931 27.931 29.711 -1.780 RESID 61 (E): H 7.910 7.910 7.973 -0.063 RESID 62 (R): N 125.261 125.261 128.293 -3.032 RESID 62 (R): HA 4.812 4.812 4.957 -0.145 RESID 62 (R): CA 52.887 52.887 56.737 -3.850 RESID 62 (R): CB 28.918 28.918 31.546 -2.628 RESID 62 (R): H 8.219 8.219 8.120 0.099 RESID 63 (F): N 120.777 120.777 117.483 3.294 RESID 63 (F): HA 4.879 4.879 4.632 0.247 RESID 63 (F): CA 52.800 52.800 55.630 -2.830 RESID 63 (F): CB 39.163 39.163 40.692 -1.529 RESID 63 (F): H 8.431 8.431 7.936 0.495 RESID 64 (W): N 119.550 119.550 120.905 -1.355 RESID 64 (W): HA 5.026 5.026 5.289 -0.263 RESID 64 (W): CA 53.189 53.189 55.281 -2.092 RESID 64 (W): CB 29.883 29.883 30.370 -0.487 RESID 64 (W): H 8.914 8.914 7.992 0.922 RESID 65 (M): N 118.324 118.324 122.174 -3.850 RESID 65 (M): HA 5.156 5.156 5.035 0.121 RESID 65 (M): CA 50.438 50.438 54.933 -4.495 RESID 65 (M): CB 32.296 32.296 34.458 -2.162 RESID 65 (M): H 9.282 9.282 8.965 0.317 RESID 66 (Q): N 119.469 119.469 119.511 -0.042 RESID 66 (Q): HA 5.514 5.514 4.952 0.562 RESID 66 (Q): CA 49.965 49.965 52.819 -2.854 RESID 66 (Q): CB 28.500 28.500 29.013 -0.513 RESID 66 (Q): H 8.785 8.785 8.659 0.126 RESID 67 (P): HA 4.121 4.121 4.330 -0.209 RESID 67 (P): CA 60.866 60.866 63.883 -3.018 RESID 67 (P): CB 30.037 30.037 32.203 -2.166 RESID 68 (V): N 119.433 119.433 120.749 -1.316 RESID 68 (V): HA 3.959 3.959 4.136 -0.177 RESID 68 (V): CA 57.834 57.834 60.210 -2.376 RESID 68 (V): CB 31.032 31.032 32.263 -1.231 RESID 68 (V): H 8.464 8.464 7.620 0.844 RESID 69 (R): N 127.119 127.119 128.676 -1.557 RESID 69 (R): HA 4.336 4.336 4.350 -0.014 RESID 69 (R): CA 51.812 51.812 56.065 -4.253 RESID 69 (R): CB 25.923 25.923 28.755 -2.832 RESID 69 (R): H 8.519 8.519 8.767 -0.248 RESID 70 (S): N 115.574 115.574 117.119 -1.545 RESID 70 (S): HA 4.598 4.598 4.549 0.049 RESID 70 (S): CA 54.127 54.127 57.033 -2.906 RESID 70 (S): CB 62.189 62.189 64.456 -2.267 RESID 70 (S): H 7.955 7.955 7.836 0.119 RESID 71 (T): N 114.592 114.592 115.828 -1.236 RESID 71 (T): HA 5.244 5.244 4.560 0.684 RESID 71 (T): CA 58.147 58.147 61.420 -3.273 RESID 71 (T): CB 66.895 66.895 69.471 -2.575 RESID 71 (T): H 8.285 8.285 8.369 -0.084 RESID 72 (F): N 125.101 125.101 124.150 0.951 RESID 72 (F): HA 4.941 4.941 4.418 0.523 RESID 72 (F): CA 53.135 53.135 56.776 -3.640 RESID 72 (F): CB 36.931 36.931 38.660 -1.729 RESID 72 (F): H 8.649 8.649 7.563 1.086 RESID 73 (E): N 129.014 129.014 127.473 1.541 RESID 73 (E): HA 3.551 3.551 3.974 -0.423 RESID 73 (E): CA 59.415 59.415 61.740 -2.325 RESID 73 (E): CB 33.892 33.892 28.582 5.310 RESID 73 (E): H 9.018 9.018 9.112 -0.094 RESID 74 (P): CB 29.097 29.097 31.046 -1.949 RESID 75 (D): N 116.246 116.246 120.009 -3.763 RESID 75 (D): HA 4.450 4.450 4.649 -0.199 RESID 75 (D): CA 54.550 54.550 56.593 -2.043 RESID 75 (D): CB 37.741 37.741 41.030 -3.289 RESID 75 (D): H 7.493 7.493 7.910 -0.417 RESID 76 (L): N 121.503 121.503 120.896 0.607 RESID 76 (L): HA 3.986 3.986 4.054 -0.068 RESID 76 (L): CA 54.244 54.244 57.920 -3.676 RESID 76 (L): CB 37.239 37.239 42.137 -4.898 RESID 76 (L): H 7.651 7.651 7.979 -0.328 RESID 77 (D): N 120.554 120.554 119.264 1.290 RESID 77 (D): HA 4.291 4.291 4.389 -0.098 RESID 77 (D): CA 54.695 54.695 57.663 -2.968 RESID 77 (D): CB 37.194 37.194 40.828 -3.634 RESID 77 (D): H 8.117 8.117 8.610 -0.493 RESID 78 (A): N 121.953 121.953 121.629 0.324 RESID 78 (A): HA 4.143 4.143 4.062 0.081 RESID 78 (A): CA 52.370 52.370 54.502 -2.132 RESID 78 (A): CB 15.399 15.399 18.340 -2.941 RESID 78 (A): H 7.904 7.904 7.797 0.107 RESID 79 (Y): N 119.746 119.746 120.021 -0.275 RESID 79 (Y): HA 3.889 3.889 4.030 -0.141 RESID 79 (Y): CA 59.385 59.385 62.182 -2.797 RESID 79 (Y): CB 35.811 35.811 38.282 -2.471 RESID 79 (Y): H 7.422 7.422 8.299 -0.877 RESID 80 (A): N 122.107 122.107 119.303 2.804 RESID 80 (A): HA 3.770 3.770 4.037 -0.267 RESID 80 (A): CA 52.530 52.530 55.147 -2.617 RESID 80 (A): CB 15.378 15.378 18.250 -2.872 RESID 80 (A): H 8.376 8.376 7.916 0.460 RESID 81 (E): N 118.620 118.620 118.082 0.538 RESID 81 (E): HA 3.844 3.844 4.071 -0.227 RESID 81 (E): CA 56.713 56.713 58.972 -2.259 RESID 81 (E): CB 26.879 26.879 29.425 -2.546 RESID 81 (E): H 8.149 8.149 7.572 0.577 RESID 82 (R): N 120.032 120.032 118.812 1.220 RESID 82 (R): HA 3.748 3.748 4.104 -0.356 RESID 82 (R): CA 56.787 56.787 58.431 -1.644 RESID 82 (R): CB 25.153 25.153 30.663 -5.510 RESID 82 (R): H 7.535 7.535 7.884 -0.349 RESID 83 (A): N 122.089 122.089 120.813 1.276 RESID 83 (A): HA 3.708 3.708 3.912 -0.204 RESID 83 (A): CA 52.325 52.325 54.906 -2.581 RESID 83 (A): CB 15.669 15.669 18.313 -2.644 RESID 83 (A): H 8.467 8.467 8.324 0.143 RESID 84 (A): N 118.529 118.529 118.091 0.438 RESID 84 (A): HA 4.242 4.242 4.233 0.009 RESID 84 (A): CA 49.989 49.989 53.491 -3.502 RESID 84 (A): CB 15.181 15.181 18.176 -2.995 RESID 84 (A): H 7.517 7.517 7.470 0.047 RESID 85 (R): N 117.478 117.478 116.759 0.719 RESID 85 (R): HA 3.987 3.987 4.333 -0.346 RESID 85 (R): CA 55.691 55.691 57.360 -1.669 RESID 85 (R): CB 27.586 27.586 31.228 -3.642 RESID 85 (R): H 7.278 7.278 7.718 -0.440 RESID 86 (I): N 118.079 118.079 119.148 -1.069 RESID 86 (I): HA 3.747 3.747 4.074 -0.327 RESID 86 (I): CA 60.531 60.531 61.991 -1.460 RESID 86 (I): CB 36.213 36.213 38.862 -2.649 RESID 86 (I): H 7.286 7.286 7.462 -0.176 RESID 87 (D): N 117.833 117.833 120.873 -3.040 RESID 87 (D): HA 4.980 4.980 4.660 0.320 RESID 87 (D): CA 47.642 47.642 53.982 -6.340 RESID 87 (D): CB 39.176 39.176 42.247 -3.071 RESID 87 (D): H 7.973 7.973 7.542 0.431 RESID 88 (P): HA 4.641 4.641 4.370 0.271 RESID 88 (P): CA 60.549 60.549 64.297 -3.748 RESID 88 (P): CB 29.559 29.559 32.399 -2.840 RESID 89 (D): N 120.189 120.189 118.987 1.202 RESID 89 (D): HA 4.686 4.686 4.826 -0.140 RESID 89 (D): CB 39.373 39.373 41.651 -2.278 RESID 89 (D): H 7.960 7.960 8.350 -0.390 RESID 90 (I): N 120.372 120.372 121.138 -0.766 RESID 90 (I): HA 4.555 4.555 4.545 0.010 RESID 90 (I): CA 60.022 60.022 60.155 -0.133 RESID 90 (I): CB 38.198 38.198 40.177 -1.979 RESID 90 (I): H 7.234 7.234 8.069 -0.835 RESID 91 (W): N 122.596 122.596 124.030 -1.434 RESID 91 (W): HA 4.889 4.889 4.739 0.150 RESID 91 (W): CA 52.667 52.667 56.637 -3.970 RESID 91 (W): CB 28.630 28.630 31.512 -2.882 RESID 91 (W): H 9.295 9.295 9.026 0.269 RESID 92 (V): N 118.958 118.958 122.484 -3.526 RESID 92 (V): HA 5.148 5.148 4.598 0.550 RESID 92 (V): CA 59.397 59.397 61.700 -2.303 RESID 92 (V): CB 31.825 31.825 33.751 -1.926 RESID 92 (V): H 9.040 9.040 8.890 0.150 RESID 93 (V): N 129.129 129.129 127.971 1.158 RESID 93 (V): HA 4.769 4.769 4.766 0.003 RESID 93 (V): CA 57.315 57.315 60.488 -3.173 RESID 93 (V): CB 32.548 32.548 33.143 -0.595 RESID 93 (V): H 9.201 9.201 9.015 0.186 RESID 94 (E): N 126.192 126.192 128.165 -1.973 RESID 94 (E): HA 5.412 5.412 4.830 0.582 RESID 94 (E): CA 51.764 51.764 55.239 -3.475 RESID 94 (E): CB 29.584 29.584 31.549 -1.965 RESID 94 (E): H 9.161 9.161 8.850 0.311 RESID 95 (I): N 125.285 125.285 126.457 -1.172 RESID 95 (I): HA 4.771 4.771 4.578 0.193 RESID 95 (I): CA 57.319 57.319 58.891 -1.572 RESID 95 (I): CB 38.475 38.475 38.037 0.438 RESID 95 (I): H 9.347 9.347 9.043 0.304 RESID 96 (E): N 128.539 128.539 128.910 -0.371 RESID 96 (E): HA 5.155 5.155 4.717 0.438 RESID 96 (E): CA 52.551 52.551 55.353 -2.802 RESID 96 (E): CB 29.061 29.061 30.801 -1.740 RESID 96 (E): H 9.390 9.390 8.944 0.446 RESID 97 (D): N 123.516 123.516 124.000 -0.484 RESID 97 (D): HA 5.319 5.319 4.995 0.324 RESID 97 (D): CA 50.769 50.769 52.425 -1.656 RESID 97 (D): CB 45.837 45.837 44.008 1.829 RESID 97 (D): H 8.582 8.582 8.617 -0.035 RESID 98 (R): N 127.597 127.597 119.156 8.441 RESID 98 (R): HA 4.071 4.071 4.420 -0.349 RESID 98 (R): CA 56.486 56.486 57.265 -0.779 RESID 98 (R): CB 27.570 27.570 30.769 -3.199 RESID 98 (R): H 8.914 8.914 8.658 0.256 RESID 99 (D): N 115.196 115.196 118.916 -3.720 RESID 99 (D): HA 4.978 4.978 4.790 0.189 RESID 99 (D): CA 51.008 51.008 53.663 -2.655 RESID 99 (D): CB 39.782 39.782 41.776 -1.994 RESID 99 (D): H 7.379 7.379 8.479 -1.100 RESID 100 (G): N 106.976 106.976 107.464 -0.488 RESID 100 (G): CA 44.633 44.633 46.337 -1.704 RESID 100 (G): H 7.481 7.481 8.115 -0.634 RESID 101 (R): N 120.072 120.072 117.209 2.863 RESID 101 (R): HA 3.442 3.442 3.961 -0.519 RESID 101 (R): CA 54.187 54.187 54.564 -0.377 RESID 101 (R): CB 27.859 27.859 31.991 -4.132 RESID 101 (R): H 8.798 8.798 7.535 1.263 RESID 102 (H): N 112.990 112.990 117.001 -4.011 RESID 102 (H): HA 4.353 4.353 4.754 -0.401 RESID 102 (H): CA 51.683 51.683 54.844 -3.161 RESID 102 (H): CB 29.524 29.524 30.517 -0.994 RESID 102 (H): H 5.928 5.928 8.049 -2.121 RESID 103 (F): N 106.623 106.623 115.942 -9.319 RESID 103 (F): HA 3.393 3.393 4.138 -0.745 RESID 103 (F): CA 57.875 57.875 58.992 -1.117 RESID 103 (F): CB 33.351 33.351 37.459 -4.108 RESID 103 (F): H 6.660 6.660 7.785 -1.125 RESID 104 (L): N 123.743 123.743 120.153 3.590 RESID 104 (L): HA 4.248 4.248 4.282 -0.034 RESID 104 (L): CA 52.850 52.850 55.389 -2.539 RESID 104 (L): CB 38.257 38.257 42.070 -3.813 RESID 104 (L): H 10.737 10.737 7.682 3.055 RESID 105 (T): N 113.822 113.822 116.459 -2.637 RESID 105 (T): HA 4.313 4.313 4.424 -0.111 RESID 105 (T): CA 59.658 59.658 62.334 -2.676 RESID 105 (T): CB 66.210 66.210 69.218 -3.008 RESID 105 (T): H 9.213 9.213 8.221 0.992 RESID 106 (E): N 123.871 123.871 121.829 2.042 RESID 106 (E): HA 4.613 4.613 4.700 -0.087 RESID 106 (E): CB 24.135 24.135 30.580 -6.445 RESID 106 (E): H 7.734 7.734 8.257 -0.523 RESID 107 (P): HA 4.264 4.264 4.608 -0.344 RESID 107 (P): CA 61.464 61.464 62.730 -1.266 RESID 107 (P): CB 29.803 29.803 32.289 -2.486 RESID 108 (V): N 120.628 120.628 120.624 0.004 RESID 108 (V): CA 57.808 57.808 61.283 -3.475 RESID 108 (V): CB 32.190 32.190 34.310 -2.120 RESID 108 (V): H 8.137 8.137 8.409 -0.272 RESID 109 (E): N 128.850 128.850 128.070 0.780 RESID 109 (E): HA 4.439 4.439 4.523 -0.084 RESID 109 (E): CA 53.908 53.908 56.605 -2.696 RESID 109 (E): CB 28.447 28.447 31.794 -3.347 RESID 109 (E): H 9.095 9.095 8.880 0.215 N HA C CA CB H RESID 3 (L): -0.617 -0.376 ----- -1.935 -1.885 0.064 RESID 4 (L): -1.090 0.345 ----- -3.368 -1.028 -0.037 RESID 5 (S): 5.650 0.257 ----- -0.807 -4.641 0.530 RESID 6 (T): 1.980 -0.313 ----- -1.938 -2.709 -1.165 RESID 7 (D): -0.278 -0.054 ----- -1.493 -3.278 1.402 RESID 8 (I): 2.930 0.051 ----- -2.483 -1.319 0.644 RESID 9 (W): 5.014 -0.531 ----- -0.248 -1.432 1.105 RESID 10 (V): 1.248 -0.324 ----- -2.447 -2.140 1.639 RESID 11 (A): -0.021 -0.197 ----- -2.508 -2.909 -0.671 RESID 12 (A): -1.977 -0.266 ----- -2.494 -3.533 0.070 RESID 13 (L): 1.151 -0.469 ----- -2.465 -3.456 -0.992 RESID 14 (I): 0.005 -0.521 ----- -2.207 -1.762 -0.419 RESID 15 (R): -1.347 0.074 ----- -4.014 -2.589 -0.071 RESID 16 (R): -0.764 -0.253 ----- -1.390 -1.841 -0.457 RESID 17 (A): 0.507 1.317 ----- 8.344 -2.332 -0.178 RESID 18 (E): -1.364 -0.198 ----- -2.220 -2.681 0.327 RESID 19 (L): 2.088 -0.061 ----- -1.879 -2.639 0.224 RESID 20 (G): -0.357 ----- ----- -3.231 ----- -0.250 RESID 21 (G): -0.438 ----- ----- -2.089 ----- -0.009 RESID 22 (A): 2.250 0.014 ----- -2.699 -2.160 0.837 RESID 23 (F): -3.303 0.127 ----- -3.124 -2.672 0.111 RESID 24 (A): -1.834 -0.024 ----- -3.526 -1.198 0.768 RESID 25 (T): 0.036 -0.216 ----- -3.108 -2.409 0.496 RESID 26 (V): 4.568 -0.435 ----- -0.546 -5.460 0.336 RESID 27 (A): 3.401 -0.295 ----- -1.561 -3.989 -0.738 RESID 28 (R): -1.097 -0.244 ----- -2.092 -2.520 0.607 RESID 29 (K): 5.435 -0.373 ----- -1.500 -2.275 0.211 RESID 30 (G): ----- ----- ----- -3.000 ----- ----- RESID 31 (D): 0.401 -0.061 ----- -2.399 -1.953 0.413 RESID 32 (A): 4.273 -0.095 ----- -1.233 -1.999 0.188 RESID 33 (R): -3.009 0.031 ----- -2.117 -3.216 -0.805 RESID 34 (A): -0.017 0.008 ----- -2.391 -2.370 -0.052 RESID 35 (G): -0.629 ----- ----- 0.196 ----- 0.003 RESID 36 (A): -1.062 -0.415 ----- -2.818 -3.267 0.678 RESID 37 (V): -1.007 -0.491 ----- ----- -2.308 -0.404 RESID 38 (L): 0.435 0.311 ----- -2.454 -2.828 0.162 RESID 39 (V): -0.488 0.132 ----- -2.180 -0.518 0.413 RESID 40 (K): 1.147 0.366 ----- -6.253 -4.211 0.236 RESID 41 (A): 1.278 -0.172 ----- 1.239 -4.099 0.488 RESID 42 (V): 4.344 0.267 ----- -3.115 -1.677 0.977 RESID 43 (D): 2.993 -0.087 ----- -2.907 -2.925 0.268 RESID 44 (R): -1.244 -0.012 ----- -3.661 -2.208 0.380 RESID 45 (R): 1.943 -0.050 ----- -1.934 -2.675 0.402 RESID 46 (E): 0.247 -0.193 ----- -2.466 -2.374 -0.154 RESID 47 (G): -2.219 ----- ----- -2.085 ----- -0.189 RESID 48 (T): -1.795 -0.185 ----- -2.647 -1.889 -0.033 RESID 49 (A): 1.244 0.522 ----- -3.446 -1.174 0.464 RESID 50 (R): -3.535 0.018 ----- -2.490 0.041 -0.268 RESID 51 (L): -0.633 0.860 ----- -3.529 -0.370 0.038 RESID 52 (F): 0.846 -0.098 ----- -1.829 -1.583 0.565 RESID 53 (S): 0.450 -0.155 ----- -3.743 -2.827 0.636 RESID 54 (E): 0.790 -0.921 ----- -1.933 2.093 0.279 RESID 55 (A): 6.316 -0.058 ----- -3.362 -0.863 0.864 RESID 56 (T): -0.936 0.059 ----- -2.195 -2.665 -0.191 RESID 57 (R): 0.184 0.117 ----- -3.614 -1.255 0.386 RESID 58 (G): 1.922 ----- ----- -1.448 ----- 0.040 RESID 59 (D): 1.054 -0.130 ----- -2.336 -3.555 0.818 RESID 60 (G): -0.988 ----- ----- -2.976 ----- -0.194 RESID 61 (E): 0.928 -0.023 ----- -1.887 -1.780 -0.063 RESID 62 (R): -3.032 -0.145 ----- -3.850 -2.628 0.099 RESID 63 (F): 3.294 0.247 ----- -2.830 -1.529 0.495 RESID 64 (W): -1.355 -0.263 ----- -2.092 -0.487 0.922 RESID 65 (M): -3.850 0.121 ----- -4.495 -2.162 0.317 RESID 66 (Q): -0.042 0.562 ----- -2.854 -0.513 0.126 RESID 67 (P): ----- -0.209 ----- -3.018 -2.166 ----- RESID 68 (V): -1.316 -0.177 ----- -2.376 -1.231 0.844 RESID 69 (R): -1.557 -0.014 ----- -4.253 -2.832 -0.248 RESID 70 (S): -1.545 0.049 ----- -2.906 -2.267 0.119 RESID 71 (T): -1.236 0.684 ----- -3.273 -2.575 -0.084 RESID 72 (F): 0.951 0.523 ----- -3.640 -1.729 1.086 RESID 73 (E): 1.541 -0.423 ----- -2.325 5.310 -0.094 RESID 74 (P): ----- ----- ----- ----- -1.949 ----- RESID 75 (D): -3.763 -0.199 ----- -2.043 -3.289 -0.417 RESID 76 (L): 0.607 -0.068 ----- -3.676 -4.898 -0.328 RESID 77 (D): 1.290 -0.098 ----- -2.968 -3.634 -0.493 RESID 78 (A): 0.324 0.081 ----- -2.132 -2.941 0.107 RESID 79 (Y): -0.275 -0.141 ----- -2.797 -2.471 -0.877 RESID 80 (A): 2.804 -0.267 ----- -2.617 -2.872 0.460 RESID 81 (E): 0.538 -0.227 ----- -2.259 -2.546 0.577 RESID 82 (R): 1.220 -0.356 ----- -1.644 -5.510 -0.349 RESID 83 (A): 1.276 -0.204 ----- -2.581 -2.644 0.143 RESID 84 (A): 0.438 0.009 ----- -3.502 -2.995 0.047 RESID 85 (R): 0.719 -0.346 ----- -1.669 -3.642 -0.440 RESID 86 (I): -1.069 -0.327 ----- -1.460 -2.649 -0.176 RESID 87 (D): -3.040 0.320 ----- -6.340 -3.071 0.431 RESID 88 (P): ----- 0.271 ----- -3.748 -2.840 ----- RESID 89 (D): 1.202 -0.140 ----- ----- -2.278 -0.390 RESID 90 (I): -0.766 0.010 ----- -0.133 -1.979 -0.835 RESID 91 (W): -1.434 0.150 ----- -3.970 -2.882 0.269 RESID 92 (V): -3.526 0.550 ----- -2.303 -1.926 0.150 RESID 93 (V): 1.158 0.003 ----- -3.173 -0.595 0.186 RESID 94 (E): -1.973 0.582 ----- -3.475 -1.965 0.311 RESID 95 (I): -1.172 0.193 ----- -1.572 0.438 0.304 RESID 96 (E): -0.371 0.438 ----- -2.802 -1.740 0.446 RESID 97 (D): -0.484 0.324 ----- -1.656 1.829 -0.035 RESID 98 (R): 8.441 -0.349 ----- -0.779 -3.199 0.256 RESID 99 (D): -3.720 0.189 ----- -2.655 -1.994 -1.100 RESID 100 (G): -0.488 ----- ----- -1.704 ----- -0.634 RESID 101 (R): 2.863 -0.519 ----- -0.377 -4.132 1.263 RESID 102 (H): -4.011 -0.401 ----- -3.161 -0.994 -2.121 RESID 103 (F): -9.319 -0.745 ----- -1.117 -4.108 -1.125 RESID 104 (L): 3.590 -0.034 ----- -2.539 -3.813 3.055 RESID 105 (T): -2.637 -0.111 ----- -2.676 -3.008 0.992 RESID 106 (E): 2.042 -0.087 ----- ----- -6.445 -0.523 RESID 107 (P): ----- -0.344 ----- -1.266 -2.486 ----- RESID 108 (V): 0.004 ----- ----- -3.475 -2.120 -0.272 RESID 109 (E): 0.780 -0.084 ----- -2.696 -3.347 0.215 DATA CS_STAT_INFO N RMS: 2.503 ppm Count: 102 Average Difference: -0.178 +/- 2.509 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 98 Average Difference: 0.048 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.827 ppm Count: 104 Average Difference: 2.375 +/- 1.541 ppm DATA CS_STAT_INFO CB RMS: 2.759 ppm Count: 100 Average Difference: 2.310 +/- 1.516 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 102 Average Difference: -0.131 +/- 0.658 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.380 4.380 4.992 -0.612 RESID 2 (M): CA 52.819 52.819 54.312 -1.493 RESID 2 (M): CB 30.830 30.830 35.974 -5.144 RESID 3 (L): N 123.960 123.960 124.457 -0.497 RESID 3 (L): HA 4.290 4.290 4.737 -0.447 RESID 3 (L): CA 52.670 52.670 54.669 -1.999 RESID 3 (L): CB 39.928 39.928 42.142 -2.214 RESID 3 (L): H 8.399 8.399 8.668 -0.269 RESID 4 (L): N 123.372 123.372 121.631 1.741 RESID 4 (L): HA 4.457 4.457 3.993 0.464 RESID 4 (L): CA 51.647 51.647 55.221 -3.574 RESID 4 (L): CB 41.002 41.002 42.414 -1.412 RESID 4 (L): H 8.134 8.134 8.037 0.097 RESID 5 (S): N 117.439 117.439 113.124 4.315 RESID 5 (S): HA 4.628 4.628 4.263 0.365 RESID 5 (S): CA 56.192 56.192 56.612 -0.420 RESID 5 (S): CB 61.291 61.291 66.149 -4.858 RESID 5 (S): H 8.075 8.075 7.431 0.644 RESID 6 (T): N 121.297 121.297 119.859 1.438 RESID 6 (T): HA 3.713 3.713 4.077 -0.364 RESID 6 (T): CA 64.981 64.981 66.783 -1.802 RESID 6 (T): CB 65.860 65.860 68.401 -2.541 RESID 6 (T): H 7.681 7.681 8.407 -0.726 RESID 7 (D): N 119.550 119.550 120.817 -1.267 RESID 7 (D): HA 3.742 3.742 3.638 0.104 RESID 7 (D): CA 54.997 54.997 57.063 -2.066 RESID 7 (D): CB 36.792 36.792 39.655 -2.863 RESID 7 (D): H 9.044 9.044 8.110 0.934 RESID 8 (I): N 123.495 123.495 120.669 2.826 RESID 8 (I): HA 3.721 3.721 3.653 0.068 RESID 8 (I): CA 60.975 60.975 63.480 -2.505 RESID 8 (I): CB 35.127 35.127 36.448 -1.321 RESID 8 (I): H 7.749 7.749 7.628 0.121 RESID 9 (W): N 124.446 124.446 119.129 5.317 RESID 9 (W): HA 3.844 3.844 4.352 -0.508 RESID 9 (W): CA 60.136 60.136 60.378 -0.242 RESID 9 (W): CB 26.975 26.975 28.503 -1.528 RESID 9 (W): H 8.232 8.232 7.551 0.681 RESID 10 (V): N 121.207 121.207 120.788 0.419 RESID 10 (V): HA 3.165 3.165 3.538 -0.373 RESID 10 (V): CA 64.235 64.235 67.041 -2.806 RESID 10 (V): CB 29.016 29.016 30.899 -1.883 RESID 10 (V): H 9.240 9.240 7.831 1.409 RESID 11 (A): N 120.679 120.679 121.405 -0.726 RESID 11 (A): HA 3.849 3.849 3.940 -0.091 RESID 11 (A): CA 52.479 52.479 55.363 -2.884 RESID 11 (A): CB 15.145 15.145 17.953 -2.808 RESID 11 (A): H 7.718 7.718 7.728 -0.010 RESID 12 (A): N 120.217 120.217 121.146 -0.929 RESID 12 (A): HA 3.905 3.905 4.134 -0.229 RESID 12 (A): CA 51.996 51.996 54.648 -2.652 RESID 12 (A): CB 14.939 14.939 18.502 -3.563 RESID 12 (A): H 7.642 7.642 7.543 0.099 RESID 13 (L): N 122.821 122.821 120.943 1.878 RESID 13 (L): HA 3.545 3.545 4.020 -0.475 RESID 13 (L): CA 55.541 55.541 58.037 -2.496 RESID 13 (L): CB 38.449 38.449 42.071 -3.622 RESID 13 (L): H 7.320 7.320 8.149 -0.829 RESID 14 (I): N 117.258 117.258 118.264 -1.006 RESID 14 (I): HA 3.052 3.052 3.538 -0.486 RESID 14 (I): CA 62.205 62.205 64.477 -2.272 RESID 14 (I): CB 34.777 34.777 36.619 -1.842 RESID 14 (I): H 8.105 8.105 8.385 -0.280 RESID 15 (R): N 117.921 117.921 119.005 -1.084 RESID 15 (R): HA 3.960 3.960 3.862 0.098 RESID 15 (R): CA 56.068 56.068 60.152 -4.084 RESID 15 (R): CB 27.302 27.302 29.853 -2.551 RESID 15 (R): H 7.574 7.574 7.527 0.047 RESID 16 (R): N 118.635 118.635 119.057 -0.422 RESID 16 (R): HA 3.701 3.701 3.932 -0.231 RESID 16 (R): CA 57.654 57.654 59.089 -1.435 RESID 16 (R): CB 28.131 28.131 29.827 -1.696 RESID 16 (R): H 7.832 7.832 8.068 -0.236 RESID 17 (A): N 122.335 122.335 121.625 0.710 RESID 17 (A): HA 3.052 3.052 2.526 0.526 RESID 17 (A): CA 62.360 62.360 54.117 8.243 RESID 17 (A): CB 15.553 15.553 18.000 -2.447 RESID 17 (A): H 7.856 7.856 7.298 0.558 RESID 18 (E): N 118.223 118.223 119.855 -1.632 RESID 18 (E): HA 3.991 3.991 4.158 -0.167 RESID 18 (E): CA 56.489 56.489 58.731 -2.242 RESID 18 (E): CB 26.786 26.786 29.510 -2.724 RESID 18 (E): H 8.303 8.303 7.778 0.525 RESID 19 (L): N 122.454 122.454 119.997 2.457 RESID 19 (L): HA 4.004 4.004 4.160 -0.156 RESID 19 (L): CA 54.857 54.857 57.113 -2.256 RESID 19 (L): CB 39.115 39.115 41.716 -2.601 RESID 19 (L): H 8.402 8.402 8.428 -0.026 RESID 20 (G): N 105.446 105.446 104.021 1.425 RESID 20 (G): CA 42.743 42.743 44.874 -2.131 RESID 20 (G): H 7.468 7.468 7.616 -0.148 RESID 21 (G): N 107.714 107.714 107.385 0.329 RESID 21 (G): CA 42.627 42.627 44.821 -2.194 RESID 21 (G): H 7.754 7.754 7.663 0.091 RESID 22 (A): N 123.725 123.725 123.278 0.447 RESID 22 (A): HA 4.664 4.664 4.304 0.360 RESID 22 (A): CA 48.238 48.238 51.738 -3.500 RESID 22 (A): CB 19.283 19.283 20.343 -1.060 RESID 22 (A): H 8.012 8.012 7.332 0.680 RESID 23 (F): N 117.564 117.564 120.352 -2.788 RESID 23 (F): HA 4.839 4.839 4.720 0.119 RESID 23 (F): CA 53.762 53.762 56.539 -2.777 RESID 23 (F): CB 38.656 38.656 40.626 -1.970 RESID 23 (F): H 8.128 8.128 8.403 -0.275 RESID 24 (A): N 128.638 128.638 128.297 0.341 RESID 24 (A): HA 5.452 5.452 5.521 -0.069 RESID 24 (A): CA 47.511 47.511 50.170 -2.659 RESID 24 (A): CB 21.378 21.378 21.942 -0.564 RESID 24 (A): H 8.542 8.542 8.001 0.541 RESID 25 (T): N 115.207 115.207 113.906 1.301 RESID 25 (T): HA 4.394 4.394 4.473 -0.079 RESID 25 (T): CA 57.830 57.830 61.517 -3.687 RESID 25 (T): CB 69.095 69.095 71.111 -2.016 RESID 25 (T): H 9.003 9.003 8.237 0.766 RESID 26 (V): N 125.712 125.712 123.562 2.150 RESID 26 (V): HA 4.182 4.182 4.709 -0.527 RESID 26 (V): CA 60.486 60.486 61.561 -1.075 RESID 26 (V): CB 28.548 28.548 33.432 -4.885 RESID 26 (V): H 8.739 8.739 8.416 0.323 RESID 27 (A): N 134.206 134.206 131.471 2.735 RESID 27 (A): HA 4.245 4.245 4.577 -0.332 RESID 27 (A): CA 50.742 50.742 52.116 -1.374 RESID 27 (A): CB 16.531 16.531 20.705 -4.174 RESID 27 (A): H 8.412 8.412 9.267 -0.855 RESID 28 (R): N 117.751 117.751 119.165 -1.414 RESID 28 (R): HA 4.208 4.208 4.382 -0.174 RESID 28 (R): CA 53.658 53.658 55.695 -2.037 RESID 28 (R): CB 31.000 31.000 33.817 -2.817 RESID 28 (R): H 8.090 8.090 7.497 0.593 RESID 29 (K): N 128.417 128.417 124.135 4.282 RESID 29 (K): HA 3.109 3.109 3.038 0.071 RESID 29 (K): CA 52.792 52.792 53.615 -0.823 RESID 29 (K): CB 30.289 30.289 32.879 -2.590 RESID 29 (K): H 8.536 8.536 8.256 0.280 RESID 30 (G): CA 40.858 40.858 44.223 -3.365 RESID 31 (D): N 120.477 120.477 121.228 -0.751 RESID 31 (D): HA 4.504 4.504 4.438 0.066 RESID 31 (D): CA 52.637 52.637 54.999 -2.362 RESID 31 (D): CB 40.350 40.350 40.204 0.146 RESID 31 (D): H 8.445 8.445 8.888 -0.443 RESID 32 (A): N 133.865 133.865 121.885 11.980 RESID 32 (A): HA 4.369 4.369 4.170 0.199 RESID 32 (A): CA 53.287 53.287 55.053 -1.766 RESID 32 (A): CB 17.055 17.055 18.152 -1.097 RESID 32 (A): H 9.236 9.236 9.061 0.175 RESID 33 (R): N 113.991 113.991 114.522 -0.531 RESID 33 (R): HA 4.414 4.414 4.441 -0.027 RESID 33 (R): CA 55.785 55.785 56.867 -1.081 RESID 33 (R): CB 28.183 28.183 32.806 -4.622 RESID 33 (R): H 7.913 7.913 8.405 -0.492 RESID 34 (A): N 120.593 120.593 122.308 -1.715 RESID 34 (A): HA 4.674 4.674 4.623 0.051 RESID 34 (A): CA 48.536 48.536 50.936 -2.400 RESID 34 (A): CB 17.814 17.814 19.837 -2.023 RESID 34 (A): H 8.306 8.306 7.469 0.837 RESID 35 (G): N 107.349 107.349 107.826 -0.477 RESID 35 (G): CA 44.450 44.450 44.297 0.153 RESID 35 (G): H 7.715 7.715 7.634 0.081 RESID 36 (A): N 127.073 127.073 128.429 -1.356 RESID 36 (A): HA 4.358 4.358 4.588 -0.230 RESID 36 (A): CA 49.141 49.141 51.385 -2.244 RESID 36 (A): CB 16.967 16.967 20.515 -3.548 RESID 36 (A): H 8.935 8.935 8.235 0.700 RESID 37 (V): N 116.903 116.903 115.791 1.112 RESID 37 (V): HA 4.749 4.749 5.183 -0.434 RESID 37 (V): CB 33.582 33.582 35.970 -2.388 RESID 37 (V): H 7.830 7.830 8.515 -0.685 RESID 38 (L): N 126.366 126.366 121.230 5.136 RESID 38 (L): HA 5.531 5.531 5.126 0.405 RESID 38 (L): CA 50.875 50.875 53.529 -2.654 RESID 38 (L): CB 41.970 41.970 46.362 -4.392 RESID 38 (L): H 8.926 8.926 8.394 0.532 RESID 39 (V): N 121.843 121.843 120.614 1.229 RESID 39 (V): HA 4.879 4.879 4.574 0.305 RESID 39 (V): CA 58.343 58.343 60.969 -2.626 RESID 39 (V): CB 32.192 32.192 32.084 0.108 RESID 39 (V): H 8.819 8.819 9.010 -0.191 RESID 40 (K): N 129.592 129.592 128.236 1.356 RESID 40 (K): HA 5.279 5.279 4.486 0.793 RESID 40 (K): CA 47.991 47.991 54.761 -6.770 RESID 40 (K): CB 31.682 31.682 34.328 -2.646 RESID 40 (K): H 9.438 9.438 8.071 1.367 RESID 41 (A): N 131.659 131.659 129.503 2.156 RESID 41 (A): HA 5.249 5.249 5.219 0.030 RESID 41 (A): CA 51.816 51.816 50.190 1.626 RESID 41 (A): CB 17.645 17.645 22.262 -4.617 RESID 41 (A): H 9.349 9.349 8.048 1.301 RESID 42 (V): N 127.668 127.668 119.089 8.579 RESID 42 (V): HA 4.269 4.269 4.277 -0.008 RESID 42 (V): CA 59.621 59.621 60.898 -1.277 RESID 42 (V): CB 31.878 31.878 36.184 -4.306 RESID 42 (V): H 9.517 9.517 8.146 1.371 RESID 43 (D): N 127.524 127.524 125.534 1.990 RESID 43 (D): HA 4.886 4.886 5.271 -0.385 RESID 43 (D): CA 49.630 49.630 52.495 -2.865 RESID 43 (D): CB 38.527 38.527 40.679 -2.152 RESID 43 (D): H 8.821 8.821 8.626 0.195 RESID 44 (R): N 123.676 123.676 123.932 -0.256 RESID 44 (R): HA 4.095 4.095 4.259 -0.164 RESID 44 (R): CA 54.671 54.671 56.500 -1.829 RESID 44 (R): CB 28.094 28.094 30.045 -1.951 RESID 44 (R): H 8.435 8.435 8.262 0.173 RESID 45 (R): N 120.486 120.486 120.427 0.059 RESID 45 (R): HA 4.131 4.131 4.202 -0.071 RESID 45 (R): CA 56.607 56.607 58.857 -2.250 RESID 45 (R): CB 28.064 28.064 30.794 -2.730 RESID 45 (R): H 8.551 8.551 8.144 0.407 RESID 46 (E): N 116.189 116.189 116.197 -0.008 RESID 46 (E): HA 4.253 4.253 4.311 -0.058 RESID 46 (E): CA 53.438 53.438 56.658 -3.220 RESID 46 (E): CB 28.616 28.616 30.504 -1.888 RESID 46 (E): H 7.918 7.918 8.850 -0.932 RESID 47 (G): N 108.218 108.218 108.873 -0.655 RESID 47 (G): CA 43.970 43.970 45.332 -1.362 RESID 47 (G): H 8.159 8.159 8.303 -0.144 RESID 48 (T): N 109.683 109.683 111.425 -1.742 RESID 48 (T): HA 4.639 4.639 4.539 0.100 RESID 48 (T): CA 57.215 57.215 60.046 -2.831 RESID 48 (T): CB 69.275 69.275 71.219 -1.944 RESID 48 (T): H 7.485 7.485 7.684 -0.199 RESID 49 (A): N 122.571 122.571 121.915 0.656 RESID 49 (A): HA 5.156 5.156 4.636 0.520 RESID 49 (A): CA 48.011 48.011 51.660 -3.648 RESID 49 (A): CB 21.004 21.004 21.526 -0.522 RESID 49 (A): H 8.530 8.530 8.446 0.084 RESID 50 (R): N 115.654 115.654 118.119 -2.465 RESID 50 (R): HA 4.640 4.640 4.640 0.000 RESID 50 (R): CA 51.506 51.506 53.520 -2.014 RESID 50 (R): CB 33.832 33.832 33.422 0.410 RESID 50 (R): H 8.168 8.168 8.580 -0.412 RESID 51 (L): N 122.400 122.400 119.753 2.647 RESID 51 (L): HA 5.274 5.274 4.228 1.046 RESID 51 (L): CA 50.376 50.376 53.858 -3.482 RESID 51 (L): CB 44.159 44.159 45.556 -1.397 RESID 51 (L): H 8.213 8.213 7.642 0.571 RESID 52 (F): N 124.579 124.579 120.189 4.390 RESID 52 (F): HA 5.550 5.550 5.311 0.239 RESID 52 (F): CA 53.674 53.674 56.463 -2.789 RESID 52 (F): CB 40.619 40.619 42.916 -2.297 RESID 52 (F): H 9.546 9.546 8.643 0.903 RESID 53 (S): N 115.953 115.953 116.774 -0.821 RESID 53 (S): HA 5.267 5.267 5.180 0.087 RESID 53 (S): CA 53.513 53.513 57.104 -3.591 RESID 53 (S): CB 64.255 64.255 66.373 -2.118 RESID 53 (S): H 9.727 9.727 9.101 0.626 RESID 54 (E): N 124.987 124.987 125.036 -0.049 RESID 54 (E): HA 3.608 3.608 4.305 -0.697 RESID 54 (E): CA 53.317 53.317 55.658 -2.341 RESID 54 (E): CB 32.677 32.677 30.321 2.356 RESID 54 (E): H 8.431 8.431 8.156 0.275 RESID 55 (A): N 127.789 127.789 125.574 2.215 RESID 55 (A): HA 4.260 4.260 4.615 -0.355 RESID 55 (A): CA 48.005 48.005 51.351 -3.346 RESID 55 (A): CB 19.682 19.682 21.460 -1.778 RESID 55 (A): H 8.430 8.430 8.037 0.393 RESID 56 (T): N 111.341 111.341 111.403 -0.062 RESID 56 (T): HA 5.038 5.038 5.530 -0.492 RESID 56 (T): CA 58.078 58.078 59.562 -1.484 RESID 56 (T): CB 68.505 68.505 71.706 -3.200 RESID 56 (T): H 7.923 7.923 8.024 -0.101 RESID 57 (R): N 124.295 124.295 121.001 3.294 RESID 57 (R): HA 4.587 4.587 4.771 -0.184 RESID 57 (R): CA 52.325 52.325 54.679 -2.354 RESID 57 (R): CB 29.667 29.667 31.584 -1.917 RESID 57 (R): H 9.054 9.054 8.537 0.517 RESID 58 (G): N 109.220 109.220 108.338 0.882 RESID 58 (G): CA 44.596 44.596 46.373 -1.777 RESID 58 (G): H 8.706 8.706 8.678 0.028 RESID 59 (D): N 120.555 120.555 119.410 1.145 RESID 59 (D): HA 4.586 4.586 4.717 -0.131 RESID 59 (D): CA 50.369 50.369 52.691 -2.322 RESID 59 (D): CB 37.397 37.397 41.004 -3.607 RESID 59 (D): H 8.194 8.194 7.565 0.629 RESID 60 (G): N 107.833 107.833 108.612 -0.779 RESID 60 (G): CA 42.913 42.913 45.508 -2.595 RESID 60 (G): H 7.999 7.999 7.826 0.173 RESID 61 (E): N 121.205 121.205 119.949 1.256 RESID 61 (E): HA 4.186 4.186 4.164 0.022 RESID 61 (E): CA 53.994 53.994 56.382 -2.388 RESID 61 (E): CB 27.931 27.931 30.199 -2.268 RESID 61 (E): H 7.910 7.910 8.337 -0.427 RESID 62 (R): N 125.261 125.261 126.863 -1.602 RESID 62 (R): HA 4.812 4.812 4.881 -0.069 RESID 62 (R): CA 52.887 52.887 56.687 -3.800 RESID 62 (R): CB 28.918 28.918 31.693 -2.775 RESID 62 (R): H 8.219 8.219 8.354 -0.135 RESID 63 (F): N 120.777 120.777 118.078 2.699 RESID 63 (F): HA 4.879 4.879 4.745 0.134 RESID 63 (F): CA 52.800 52.800 55.288 -2.488 RESID 63 (F): CB 39.163 39.163 40.269 -1.106 RESID 63 (F): H 8.431 8.431 8.332 0.099 RESID 64 (W): N 119.550 119.550 122.211 -2.661 RESID 64 (W): HA 5.026 5.026 5.239 -0.213 RESID 64 (W): CA 53.189 53.189 55.600 -2.411 RESID 64 (W): CB 29.883 29.883 29.823 0.060 RESID 64 (W): H 8.914 8.914 8.656 0.258 RESID 65 (M): N 118.324 118.324 120.656 -2.332 RESID 65 (M): HA 5.156 5.156 5.123 0.033 RESID 65 (M): CA 50.438 50.438 54.671 -4.233 RESID 65 (M): CB 32.296 32.296 35.097 -2.801 RESID 65 (M): H 9.282 9.282 8.916 0.366 RESID 66 (Q): N 119.469 119.469 118.682 0.787 RESID 66 (Q): HA 5.514 5.514 4.776 0.738 RESID 66 (Q): CA 49.965 49.965 53.080 -3.115 RESID 66 (Q): CB 28.500 28.500 28.444 0.056 RESID 66 (Q): H 8.785 8.785 8.361 0.424 RESID 67 (P): HA 4.121 4.121 4.340 -0.219 RESID 67 (P): CA 60.866 60.866 63.562 -2.696 RESID 67 (P): CB 30.037 30.037 31.791 -1.754 RESID 68 (V): N 119.433 119.433 117.757 1.676 RESID 68 (V): HA 3.959 3.959 4.266 -0.307 RESID 68 (V): CA 57.834 57.834 60.814 -2.980 RESID 68 (V): CB 31.032 31.032 33.208 -2.176 RESID 68 (V): H 8.464 8.464 7.324 1.140 RESID 69 (R): N 127.119 127.119 128.326 -1.207 RESID 69 (R): HA 4.336 4.336 4.322 0.014 RESID 69 (R): CA 51.812 51.812 56.173 -4.361 RESID 69 (R): CB 25.923 25.923 28.854 -2.931 RESID 69 (R): H 8.519 8.519 8.835 -0.316 RESID 70 (S): N 115.574 115.574 113.111 2.463 RESID 70 (S): HA 4.598 4.598 4.776 -0.178 RESID 70 (S): CA 54.127 54.127 57.142 -3.015 RESID 70 (S): CB 62.189 62.189 64.626 -2.437 RESID 70 (S): H 7.955 7.955 7.712 0.243 RESID 71 (T): N 114.592 114.592 115.413 -0.821 RESID 71 (T): HA 5.244 5.244 4.574 0.670 RESID 71 (T): CA 58.147 58.147 60.880 -2.733 RESID 71 (T): CB 66.895 66.895 69.504 -2.609 RESID 71 (T): H 8.285 8.285 8.378 -0.093 RESID 72 (F): N 125.101 125.101 123.234 1.867 RESID 72 (F): HA 4.941 4.941 4.359 0.582 RESID 72 (F): CA 53.135 53.135 58.854 -5.719 RESID 72 (F): CB 36.931 36.931 39.343 -2.412 RESID 72 (F): H 8.649 8.649 7.765 0.884 RESID 73 (E): N 129.014 129.014 125.925 3.089 RESID 73 (E): HA 3.551 3.551 4.052 -0.501 RESID 73 (E): CA 59.415 59.415 60.839 -1.424 RESID 73 (E): CB 33.892 33.892 27.403 6.489 RESID 73 (E): H 9.018 9.018 8.906 0.112 RESID 74 (P): CB 29.097 29.097 31.259 -2.162 RESID 75 (D): N 116.246 116.246 119.382 -3.136 RESID 75 (D): HA 4.450 4.450 4.779 -0.329 RESID 75 (D): CA 54.550 54.550 56.505 -1.955 RESID 75 (D): CB 37.741 37.741 42.216 -4.475 RESID 75 (D): H 7.493 7.493 7.838 -0.345 RESID 76 (L): N 121.503 121.503 121.551 -0.048 RESID 76 (L): HA 3.986 3.986 3.967 0.019 RESID 76 (L): CA 54.244 54.244 58.299 -4.055 RESID 76 (L): CB 37.239 37.239 41.954 -4.715 RESID 76 (L): H 7.651 7.651 8.040 -0.389 RESID 77 (D): N 120.554 120.554 118.458 2.096 RESID 77 (D): HA 4.291 4.291 4.349 -0.058 RESID 77 (D): CA 54.695 54.695 57.350 -2.655 RESID 77 (D): CB 37.194 37.194 40.575 -3.381 RESID 77 (D): H 8.117 8.117 8.476 -0.359 RESID 78 (A): N 121.953 121.953 122.339 -0.386 RESID 78 (A): HA 4.143 4.143 4.281 -0.138 RESID 78 (A): CA 52.370 52.370 54.556 -2.186 RESID 78 (A): CB 15.399 15.399 18.481 -3.082 RESID 78 (A): H 7.904 7.904 8.112 -0.208 RESID 79 (Y): N 119.746 119.746 120.068 -0.322 RESID 79 (Y): HA 3.889 3.889 3.993 -0.104 RESID 79 (Y): CA 59.385 59.385 62.349 -2.964 RESID 79 (Y): CB 35.811 35.811 38.285 -2.474 RESID 79 (Y): H 7.422 7.422 8.403 -0.981 RESID 80 (A): N 122.107 122.107 117.872 4.235 RESID 80 (A): HA 3.770 3.770 4.187 -0.417 RESID 80 (A): CA 52.530 52.530 54.340 -1.810 RESID 80 (A): CB 15.378 15.378 18.310 -2.932 RESID 80 (A): H 8.376 8.376 8.128 0.248 RESID 81 (E): N 118.620 118.620 118.222 0.398 RESID 81 (E): HA 3.844 3.844 4.235 -0.391 RESID 81 (E): CA 56.713 56.713 58.415 -1.702 RESID 81 (E): CB 26.879 26.879 29.882 -3.003 RESID 81 (E): H 8.149 8.149 7.641 0.508 RESID 82 (R): N 120.032 120.032 118.678 1.354 RESID 82 (R): HA 3.748 3.748 4.077 -0.329 RESID 82 (R): CA 56.787 56.787 58.616 -1.829 RESID 82 (R): CB 25.153 25.153 30.241 -5.088 RESID 82 (R): H 7.535 7.535 8.172 -0.637 RESID 83 (A): N 122.089 122.089 121.441 0.648 RESID 83 (A): HA 3.708 3.708 3.853 -0.145 RESID 83 (A): CA 52.325 52.325 54.984 -2.659 RESID 83 (A): CB 15.669 15.669 18.163 -2.494 RESID 83 (A): H 8.467 8.467 8.289 0.178 RESID 84 (A): N 118.529 118.529 118.276 0.253 RESID 84 (A): HA 4.242 4.242 4.207 0.035 RESID 84 (A): CA 49.989 49.989 53.707 -3.718 RESID 84 (A): CB 15.181 15.181 18.021 -2.840 RESID 84 (A): H 7.517 7.517 8.339 -0.822 RESID 85 (R): N 117.478 117.478 116.164 1.314 RESID 85 (R): HA 3.987 3.987 4.438 -0.451 RESID 85 (R): CA 55.691 55.691 57.341 -1.650 RESID 85 (R): CB 27.586 27.586 31.280 -3.694 RESID 85 (R): H 7.278 7.278 7.706 -0.428 RESID 86 (I): N 118.079 118.079 119.652 -1.573 RESID 86 (I): HA 3.747 3.747 4.153 -0.406 RESID 86 (I): CA 60.531 60.531 61.837 -1.306 RESID 86 (I): CB 36.213 36.213 39.490 -3.277 RESID 86 (I): H 7.286 7.286 7.714 -0.428 RESID 87 (D): N 117.833 117.833 121.576 -3.743 RESID 87 (D): HA 4.980 4.980 4.661 0.319 RESID 87 (D): CA 47.642 47.642 54.547 -6.905 RESID 87 (D): CB 39.176 39.176 41.914 -2.738 RESID 87 (D): H 7.973 7.973 7.838 0.135 RESID 88 (P): HA 4.641 4.641 4.457 0.184 RESID 88 (P): CA 60.549 60.549 64.016 -3.467 RESID 88 (P): CB 29.559 29.559 32.206 -2.647 RESID 89 (D): N 120.189 120.189 117.903 2.286 RESID 89 (D): HA 4.686 4.686 4.811 -0.125 RESID 89 (D): CB 39.373 39.373 42.273 -2.900 RESID 89 (D): H 7.960 7.960 8.201 -0.241 RESID 90 (I): N 120.372 120.372 122.574 -2.202 RESID 90 (I): HA 4.555 4.555 4.761 -0.206 RESID 90 (I): CA 60.022 60.022 58.895 1.127 RESID 90 (I): CB 38.198 38.198 41.409 -3.211 RESID 90 (I): H 7.234 7.234 8.369 -1.135 RESID 91 (W): N 122.596 122.596 127.058 -4.462 RESID 91 (W): HA 4.889 4.889 4.934 -0.045 RESID 91 (W): CA 52.667 52.667 56.284 -3.617 RESID 91 (W): CB 28.630 28.630 31.091 -2.461 RESID 91 (W): H 9.295 9.295 8.836 0.459 RESID 92 (V): N 118.958 118.958 122.665 -3.707 RESID 92 (V): HA 5.148 5.148 4.388 0.760 RESID 92 (V): CA 59.397 59.397 61.591 -2.194 RESID 92 (V): CB 31.825 31.825 32.795 -0.970 RESID 92 (V): H 9.040 9.040 8.376 0.664 RESID 93 (V): N 129.129 129.129 127.365 1.764 RESID 93 (V): HA 4.769 4.769 4.818 -0.049 RESID 93 (V): CA 57.315 57.315 60.968 -3.654 RESID 93 (V): CB 32.548 32.548 34.724 -2.176 RESID 93 (V): H 9.201 9.201 8.233 0.968 RESID 94 (E): N 126.192 126.192 127.324 -1.132 RESID 94 (E): HA 5.412 5.412 5.099 0.313 RESID 94 (E): CA 51.764 51.764 54.211 -2.447 RESID 94 (E): CB 29.584 29.584 30.747 -1.163 RESID 94 (E): H 9.161 9.161 9.006 0.155 RESID 95 (I): N 125.285 125.285 126.460 -1.175 RESID 95 (I): HA 4.771 4.771 4.343 0.428 RESID 95 (I): CA 57.319 57.319 58.744 -1.425 RESID 95 (I): CB 38.475 38.475 35.950 2.525 RESID 95 (I): H 9.347 9.347 8.297 1.050 RESID 96 (E): N 128.539 128.539 128.491 0.048 RESID 96 (E): HA 5.155 5.155 4.363 0.792 RESID 96 (E): CA 52.551 52.551 56.755 -4.204 RESID 96 (E): CB 29.061 29.061 30.152 -1.091 RESID 96 (E): H 9.390 9.390 8.405 0.985 RESID 97 (D): N 123.516 123.516 124.603 -1.087 RESID 97 (D): HA 5.319 5.319 5.018 0.301 RESID 97 (D): CA 50.769 50.769 51.448 -0.679 RESID 97 (D): CB 45.837 45.837 44.376 1.462 RESID 97 (D): H 8.582 8.582 8.029 0.553 RESID 98 (R): N 127.597 127.597 120.839 6.758 RESID 98 (R): HA 4.071 4.071 4.099 -0.028 RESID 98 (R): CA 56.486 56.486 59.745 -3.259 RESID 98 (R): CB 27.570 27.570 30.301 -2.731 RESID 98 (R): H 8.914 8.914 8.659 0.255 RESID 99 (D): N 115.196 115.196 118.169 -2.973 RESID 99 (D): HA 4.978 4.978 4.639 0.339 RESID 99 (D): CA 51.008 51.008 54.126 -3.118 RESID 99 (D): CB 39.782 39.782 40.729 -0.947 RESID 99 (D): H 7.379 7.379 8.096 -0.717 RESID 100 (G): N 106.976 106.976 106.923 0.053 RESID 100 (G): CA 44.633 44.633 45.764 -1.131 RESID 100 (G): H 7.481 7.481 7.391 0.090 RESID 101 (R): N 120.072 120.072 118.729 1.343 RESID 101 (R): HA 3.442 3.442 4.085 -0.643 RESID 101 (R): CA 54.187 54.187 56.657 -2.470 RESID 101 (R): CB 27.859 27.859 31.275 -3.416 RESID 101 (R): H 8.798 8.798 8.099 0.699 RESID 102 (H): N 112.990 112.990 116.160 -3.170 RESID 102 (H): HA 4.353 4.353 4.731 -0.378 RESID 102 (H): CA 51.683 51.683 55.681 -3.998 RESID 102 (H): CB 29.524 29.524 30.519 -0.995 RESID 102 (H): H 5.928 5.928 8.084 -2.156 RESID 103 (F): N 106.623 106.623 115.018 -8.395 RESID 103 (F): HA 3.393 3.393 3.934 -0.541 RESID 103 (F): CA 57.875 57.875 59.348 -1.473 RESID 103 (F): CB 33.351 33.351 36.827 -3.476 RESID 103 (F): H 6.660 6.660 7.403 -0.743 RESID 104 (L): N 123.743 123.743 118.832 4.911 RESID 104 (L): HA 4.248 4.248 4.180 0.068 RESID 104 (L): CA 52.850 52.850 56.259 -3.409 RESID 104 (L): CB 38.257 38.257 42.026 -3.769 RESID 104 (L): H 10.737 10.737 7.544 3.193 RESID 105 (T): N 113.822 113.822 111.398 2.424 RESID 105 (T): HA 4.313 4.313 4.446 -0.133 RESID 105 (T): CA 59.658 59.658 62.066 -2.408 RESID 105 (T): CB 66.210 66.210 69.209 -2.998 RESID 105 (T): H 9.213 9.213 8.209 1.004 RESID 106 (E): N 123.871 123.871 123.000 0.871 RESID 106 (E): HA 4.613 4.613 4.582 0.031 RESID 106 (E): CB 24.135 24.135 30.117 -5.982 RESID 106 (E): H 7.734 7.734 8.351 -0.617 RESID 107 (P): HA 4.264 4.264 4.550 -0.286 RESID 107 (P): CA 61.464 61.464 62.614 -1.150 RESID 107 (P): CB 29.803 29.803 32.672 -2.869 RESID 108 (V): N 120.628 120.628 118.973 1.655 RESID 108 (V): CA 57.808 57.808 61.268 -3.460 RESID 108 (V): CB 32.190 32.190 33.984 -1.794 RESID 108 (V): H 8.137 8.137 8.311 -0.174 RESID 109 (E): N 128.850 128.850 127.834 1.016 RESID 109 (E): HA 4.439 4.439 4.553 -0.114 RESID 109 (E): CA 53.908 53.908 56.216 -2.308 RESID 109 (E): CB 28.447 28.447 30.895 -2.448 RESID 109 (E): H 9.095 9.095 8.838 0.257 N HA C CA CB H RESID 3 (L): -0.497 -0.447 ----- -1.999 -2.214 -0.269 RESID 4 (L): 1.741 0.464 ----- -3.574 -1.412 0.097 RESID 5 (S): 4.315 0.365 ----- -0.420 -4.858 0.644 RESID 6 (T): 1.438 -0.364 ----- -1.802 -2.541 -0.726 RESID 7 (D): -1.267 0.104 ----- -2.066 -2.863 0.934 RESID 8 (I): 2.826 0.068 ----- -2.505 -1.321 0.121 RESID 9 (W): 5.317 -0.508 ----- -0.242 -1.528 0.681 RESID 10 (V): 0.419 -0.373 ----- -2.806 -1.883 1.409 RESID 11 (A): -0.726 -0.091 ----- -2.884 -2.808 -0.010 RESID 12 (A): -0.929 -0.229 ----- -2.652 -3.563 0.099 RESID 13 (L): 1.878 -0.475 ----- -2.496 -3.622 -0.829 RESID 14 (I): -1.006 -0.486 ----- -2.272 -1.842 -0.280 RESID 15 (R): -1.084 0.098 ----- -4.084 -2.551 0.047 RESID 16 (R): -0.422 -0.231 ----- -1.435 -1.696 -0.236 RESID 17 (A): 0.710 0.526 ----- 8.243 -2.447 0.558 RESID 18 (E): -1.632 -0.167 ----- -2.242 -2.724 0.525 RESID 19 (L): 2.457 -0.156 ----- -2.256 -2.601 -0.026 RESID 20 (G): 1.425 ----- ----- -2.131 ----- -0.148 RESID 21 (G): 0.329 ----- ----- -2.194 ----- 0.091 RESID 22 (A): 0.447 0.360 ----- -3.500 -1.060 0.680 RESID 23 (F): -2.788 0.119 ----- -2.777 -1.970 -0.275 RESID 24 (A): 0.341 -0.069 ----- -2.659 -0.564 0.541 RESID 25 (T): 1.301 -0.079 ----- -3.687 -2.016 0.766 RESID 26 (V): 2.150 -0.527 ----- -1.075 -4.885 0.323 RESID 27 (A): 2.735 -0.332 ----- -1.374 -4.174 -0.855 RESID 28 (R): -1.414 -0.174 ----- -2.037 -2.817 0.593 RESID 29 (K): 4.282 0.071 ----- -0.823 -2.590 0.280 RESID 30 (G): ----- ----- ----- -3.365 ----- ----- RESID 31 (D): -0.751 0.066 ----- -2.362 0.146 -0.443 RESID 32 (A): 11.980 0.199 ----- -1.766 -1.097 0.175 RESID 33 (R): -0.531 -0.027 ----- -1.081 -4.622 -0.492 RESID 34 (A): -1.715 0.051 ----- -2.400 -2.023 0.837 RESID 35 (G): -0.477 ----- ----- 0.153 ----- 0.081 RESID 36 (A): -1.356 -0.230 ----- -2.244 -3.548 0.700 RESID 37 (V): 1.112 -0.434 ----- ----- -2.388 -0.685 RESID 38 (L): 5.136 0.405 ----- -2.654 -4.392 0.532 RESID 39 (V): 1.229 0.305 ----- -2.626 0.108 -0.191 RESID 40 (K): 1.356 0.793 ----- -6.770 -2.646 1.367 RESID 41 (A): 2.156 0.030 ----- 1.626 -4.617 1.301 RESID 42 (V): 8.579 -0.008 ----- -1.277 -4.306 1.371 RESID 43 (D): 1.990 -0.385 ----- -2.865 -2.152 0.195 RESID 44 (R): -0.256 -0.164 ----- -1.829 -1.951 0.173 RESID 45 (R): 0.059 -0.071 ----- -2.250 -2.730 0.407 RESID 46 (E): -0.008 -0.058 ----- -3.220 -1.888 -0.932 RESID 47 (G): -0.655 ----- ----- -1.362 ----- -0.144 RESID 48 (T): -1.742 0.100 ----- -2.831 -1.944 -0.199 RESID 49 (A): 0.656 0.520 ----- -3.648 -0.522 0.084 RESID 50 (R): -2.465 0.000 ----- -2.014 0.410 -0.412 RESID 51 (L): 2.647 1.046 ----- -3.482 -1.397 0.571 RESID 52 (F): 4.390 0.239 ----- -2.789 -2.297 0.903 RESID 53 (S): -0.821 0.087 ----- -3.591 -2.118 0.626 RESID 54 (E): -0.049 -0.697 ----- -2.341 2.356 0.275 RESID 55 (A): 2.215 -0.355 ----- -3.346 -1.778 0.393 RESID 56 (T): -0.062 -0.492 ----- -1.484 -3.200 -0.101 RESID 57 (R): 3.294 -0.184 ----- -2.354 -1.917 0.517 RESID 58 (G): 0.882 ----- ----- -1.777 ----- 0.028 RESID 59 (D): 1.145 -0.131 ----- -2.322 -3.607 0.629 RESID 60 (G): -0.779 ----- ----- -2.595 ----- 0.173 RESID 61 (E): 1.256 0.022 ----- -2.388 -2.268 -0.427 RESID 62 (R): -1.602 -0.069 ----- -3.800 -2.775 -0.135 RESID 63 (F): 2.699 0.134 ----- -2.488 -1.106 0.099 RESID 64 (W): -2.661 -0.213 ----- -2.411 0.060 0.258 RESID 65 (M): -2.332 0.033 ----- -4.233 -2.801 0.366 RESID 66 (Q): 0.787 0.738 ----- -3.115 0.056 0.424 RESID 67 (P): ----- -0.219 ----- -2.696 -1.754 ----- RESID 68 (V): 1.676 -0.307 ----- -2.980 -2.176 1.140 RESID 69 (R): -1.207 0.014 ----- -4.361 -2.931 -0.316 RESID 70 (S): 2.463 -0.178 ----- -3.015 -2.437 0.243 RESID 71 (T): -0.821 0.670 ----- -2.733 -2.609 -0.093 RESID 72 (F): 1.867 0.582 ----- -5.719 -2.412 0.884 RESID 73 (E): 3.089 -0.501 ----- -1.424 6.489 0.112 RESID 74 (P): ----- ----- ----- ----- -2.162 ----- RESID 75 (D): -3.136 -0.329 ----- -1.955 -4.475 -0.345 RESID 76 (L): -0.048 0.019 ----- -4.055 -4.715 -0.389 RESID 77 (D): 2.096 -0.058 ----- -2.655 -3.381 -0.359 RESID 78 (A): -0.386 -0.138 ----- -2.186 -3.082 -0.208 RESID 79 (Y): -0.322 -0.104 ----- -2.964 -2.474 -0.981 RESID 80 (A): 4.235 -0.417 ----- -1.810 -2.932 0.248 RESID 81 (E): 0.398 -0.391 ----- -1.702 -3.003 0.508 RESID 82 (R): 1.354 -0.329 ----- -1.829 -5.088 -0.637 RESID 83 (A): 0.648 -0.145 ----- -2.659 -2.494 0.178 RESID 84 (A): 0.253 0.035 ----- -3.718 -2.840 -0.822 RESID 85 (R): 1.314 -0.451 ----- -1.650 -3.694 -0.428 RESID 86 (I): -1.573 -0.406 ----- -1.306 -3.277 -0.428 RESID 87 (D): -3.743 0.319 ----- -6.905 -2.738 0.135 RESID 88 (P): ----- 0.184 ----- -3.467 -2.647 ----- RESID 89 (D): 2.286 -0.125 ----- ----- -2.900 -0.241 RESID 90 (I): -2.202 -0.206 ----- 1.127 -3.211 -1.135 RESID 91 (W): -4.462 -0.045 ----- -3.617 -2.461 0.459 RESID 92 (V): -3.707 0.760 ----- -2.194 -0.970 0.664 RESID 93 (V): 1.764 -0.049 ----- -3.654 -2.176 0.968 RESID 94 (E): -1.132 0.313 ----- -2.447 -1.163 0.155 RESID 95 (I): -1.175 0.428 ----- -1.425 2.525 1.050 RESID 96 (E): 0.048 0.792 ----- -4.204 -1.091 0.985 RESID 97 (D): -1.087 0.301 ----- -0.679 1.462 0.553 RESID 98 (R): 6.758 -0.028 ----- -3.259 -2.731 0.255 RESID 99 (D): -2.973 0.339 ----- -3.118 -0.947 -0.717 RESID 100 (G): 0.053 ----- ----- -1.131 ----- 0.090 RESID 101 (R): 1.343 -0.643 ----- -2.470 -3.416 0.699 RESID 102 (H): -3.170 -0.378 ----- -3.998 -0.995 -2.156 RESID 103 (F): -8.395 -0.541 ----- -1.473 -3.476 -0.743 RESID 104 (L): 4.911 0.068 ----- -3.409 -3.769 3.193 RESID 105 (T): 2.424 -0.133 ----- -2.408 -2.998 1.004 RESID 106 (E): 0.871 0.031 ----- ----- -5.982 -0.617 RESID 107 (P): ----- -0.286 ----- -1.150 -2.869 ----- RESID 108 (V): 1.655 ----- ----- -3.460 -1.794 -0.174 RESID 109 (E): 1.016 -0.114 ----- -2.308 -2.448 0.257 DATA CS_STAT_INFO N RMS: 2.738 ppm Count: 102 Average Difference: -0.594 +/- 2.686 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 98 Average Difference: 0.036 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.888 ppm Count: 104 Average Difference: 2.381 +/- 1.642 ppm DATA CS_STAT_INFO CB RMS: 2.853 ppm Count: 100 Average Difference: 2.289 +/- 1.712 ppm DATA CS_STAT_INFO HN RMS: 0.697 ppm Count: 102 Average Difference: -0.157 +/- 0.682 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.380 4.380 4.520 -0.140 RESID 2 (M): CA 52.819 52.819 55.382 -2.563 RESID 2 (M): CB 30.830 30.830 33.202 -2.372 RESID 3 (L): N 123.960 123.960 124.904 -0.944 RESID 3 (L): HA 4.290 4.290 4.708 -0.418 RESID 3 (L): CA 52.670 52.670 54.939 -2.269 RESID 3 (L): CB 39.928 39.928 42.038 -2.110 RESID 3 (L): H 8.399 8.399 8.431 -0.032 RESID 4 (L): N 123.372 123.372 125.104 -1.732 RESID 4 (L): HA 4.457 4.457 4.450 0.007 RESID 4 (L): CA 51.647 51.647 54.258 -2.611 RESID 4 (L): CB 41.002 41.002 43.075 -2.073 RESID 4 (L): H 8.134 8.134 8.222 -0.088 RESID 5 (S): N 117.439 117.439 112.423 5.016 RESID 5 (S): HA 4.628 4.628 4.397 0.231 RESID 5 (S): CA 56.192 56.192 56.437 -0.245 RESID 5 (S): CB 61.291 61.291 65.567 -4.276 RESID 5 (S): H 8.075 8.075 7.376 0.699 RESID 6 (T): N 121.297 121.297 118.826 2.471 RESID 6 (T): HA 3.713 3.713 3.888 -0.175 RESID 6 (T): CA 64.981 64.981 67.534 -2.553 RESID 6 (T): CB 65.860 65.860 68.633 -2.773 RESID 6 (T): H 7.681 7.681 8.260 -0.579 RESID 7 (D): N 119.550 119.550 120.008 -0.458 RESID 7 (D): HA 3.742 3.742 3.799 -0.057 RESID 7 (D): CA 54.997 54.997 56.740 -1.743 RESID 7 (D): CB 36.792 36.792 40.626 -3.834 RESID 7 (D): H 9.044 9.044 7.438 1.606 RESID 8 (I): N 123.495 123.495 119.036 4.459 RESID 8 (I): HA 3.721 3.721 3.765 -0.044 RESID 8 (I): CA 60.975 60.975 63.519 -2.544 RESID 8 (I): CB 35.127 35.127 36.560 -1.433 RESID 8 (I): H 7.749 7.749 7.158 0.591 RESID 9 (W): N 124.446 124.446 119.998 4.448 RESID 9 (W): HA 3.844 3.844 4.435 -0.591 RESID 9 (W): CA 60.136 60.136 60.030 0.106 RESID 9 (W): CB 26.975 26.975 28.451 -1.476 RESID 9 (W): H 8.232 8.232 7.147 1.085 RESID 10 (V): N 121.207 121.207 120.108 1.099 RESID 10 (V): HA 3.165 3.165 3.487 -0.322 RESID 10 (V): CA 64.235 64.235 66.756 -2.521 RESID 10 (V): CB 29.016 29.016 31.248 -2.232 RESID 10 (V): H 9.240 9.240 7.844 1.396 RESID 11 (A): N 120.679 120.679 121.333 -0.654 RESID 11 (A): HA 3.849 3.849 3.926 -0.077 RESID 11 (A): CA 52.479 52.479 55.376 -2.897 RESID 11 (A): CB 15.145 15.145 17.913 -2.768 RESID 11 (A): H 7.718 7.718 8.054 -0.336 RESID 12 (A): N 120.217 120.217 121.876 -1.659 RESID 12 (A): HA 3.905 3.905 4.067 -0.162 RESID 12 (A): CA 51.996 51.996 54.795 -2.799 RESID 12 (A): CB 14.939 14.939 18.393 -3.454 RESID 12 (A): H 7.642 7.642 7.705 -0.063 RESID 13 (L): N 122.821 122.821 120.673 2.148 RESID 13 (L): HA 3.545 3.545 3.963 -0.418 RESID 13 (L): CA 55.541 55.541 58.094 -2.553 RESID 13 (L): CB 38.449 38.449 41.948 -3.499 RESID 13 (L): H 7.320 7.320 8.188 -0.868 RESID 14 (I): N 117.258 117.258 118.404 -1.146 RESID 14 (I): HA 3.052 3.052 3.567 -0.515 RESID 14 (I): CA 62.205 62.205 64.004 -1.799 RESID 14 (I): CB 34.777 34.777 36.737 -1.960 RESID 14 (I): H 8.105 8.105 8.211 -0.106 RESID 15 (R): N 117.921 117.921 117.895 0.026 RESID 15 (R): HA 3.960 3.960 4.100 -0.140 RESID 15 (R): CA 56.068 56.068 58.036 -1.968 RESID 15 (R): CB 27.302 27.302 29.840 -2.538 RESID 15 (R): H 7.574 7.574 8.172 -0.598 RESID 16 (R): N 118.635 118.635 116.219 2.416 RESID 16 (R): HA 3.701 3.701 4.502 -0.801 RESID 16 (R): CA 57.654 57.654 56.375 1.279 RESID 16 (R): CB 28.131 28.131 30.320 -2.189 RESID 16 (R): H 7.832 7.832 7.799 0.033 RESID 17 (A): N 122.335 122.335 123.633 -1.298 RESID 17 (A): HA 3.052 3.052 2.187 0.865 RESID 17 (A): CA 62.360 62.360 54.301 8.059 RESID 17 (A): CB 15.553 15.553 18.509 -2.956 RESID 17 (A): H 7.856 7.856 8.142 -0.286 RESID 18 (E): N 118.223 118.223 119.460 -1.237 RESID 18 (E): HA 3.991 3.991 3.935 0.056 RESID 18 (E): CA 56.489 56.489 58.755 -2.265 RESID 18 (E): CB 26.786 26.786 29.069 -2.283 RESID 18 (E): H 8.303 8.303 7.581 0.722 RESID 19 (L): N 122.454 122.454 120.397 2.057 RESID 19 (L): HA 4.004 4.004 4.172 -0.168 RESID 19 (L): CA 54.857 54.857 56.558 -1.701 RESID 19 (L): CB 39.115 39.115 41.833 -2.718 RESID 19 (L): H 8.402 8.402 8.029 0.373 RESID 20 (G): N 105.446 105.446 104.895 0.551 RESID 20 (G): CA 42.743 42.743 44.870 -2.127 RESID 20 (G): H 7.468 7.468 7.720 -0.252 RESID 21 (G): N 107.714 107.714 107.758 -0.044 RESID 21 (G): CA 42.627 42.627 44.818 -2.191 RESID 21 (G): H 7.754 7.754 8.045 -0.291 RESID 22 (A): N 123.725 123.725 121.632 2.093 RESID 22 (A): HA 4.664 4.664 4.720 -0.056 RESID 22 (A): CA 48.238 48.238 51.050 -2.812 RESID 22 (A): CB 19.283 19.283 21.448 -2.165 RESID 22 (A): H 8.012 8.012 7.298 0.714 RESID 23 (F): N 117.564 117.564 118.503 -0.939 RESID 23 (F): HA 4.839 4.839 4.691 0.148 RESID 23 (F): CA 53.762 53.762 57.016 -3.254 RESID 23 (F): CB 38.656 38.656 42.905 -4.249 RESID 23 (F): H 8.128 8.128 8.121 0.007 RESID 24 (A): N 128.638 128.638 129.290 -0.652 RESID 24 (A): HA 5.452 5.452 5.420 0.032 RESID 24 (A): CA 47.511 47.511 51.175 -3.664 RESID 24 (A): CB 21.378 21.378 22.475 -1.097 RESID 24 (A): H 8.542 8.542 8.013 0.529 RESID 25 (T): N 115.207 115.207 113.773 1.434 RESID 25 (T): HA 4.394 4.394 4.541 -0.147 RESID 25 (T): CA 57.830 57.830 61.045 -3.215 RESID 25 (T): CB 69.095 69.095 71.359 -2.264 RESID 25 (T): H 9.003 9.003 8.591 0.411 RESID 26 (V): N 125.712 125.712 122.352 3.360 RESID 26 (V): HA 4.182 4.182 4.708 -0.526 RESID 26 (V): CA 60.486 60.486 61.301 -0.815 RESID 26 (V): CB 28.548 28.548 32.848 -4.300 RESID 26 (V): H 8.739 8.739 8.380 0.359 RESID 27 (A): N 134.206 134.206 132.603 1.603 RESID 27 (A): HA 4.245 4.245 4.329 -0.084 RESID 27 (A): CA 50.742 50.742 52.459 -1.718 RESID 27 (A): CB 16.531 16.531 19.623 -3.092 RESID 27 (A): H 8.412 8.412 9.013 -0.601 RESID 28 (R): N 117.751 117.751 118.579 -0.828 RESID 28 (R): HA 4.208 4.208 4.548 -0.340 RESID 28 (R): CA 53.658 53.658 54.925 -1.266 RESID 28 (R): CB 31.000 31.000 34.219 -3.219 RESID 28 (R): H 8.090 8.090 7.421 0.669 RESID 29 (K): N 128.417 128.417 120.807 7.610 RESID 29 (K): HA 3.109 3.109 3.425 -0.316 RESID 29 (K): CA 52.792 52.792 54.924 -2.132 RESID 29 (K): CB 30.289 30.289 34.489 -4.200 RESID 29 (K): H 8.536 8.536 8.317 0.219 RESID 30 (G): CA 40.858 40.858 43.313 -2.455 RESID 31 (D): N 120.477 120.477 120.644 -0.167 RESID 31 (D): HA 4.504 4.504 4.656 -0.152 RESID 31 (D): CA 52.637 52.637 54.774 -2.137 RESID 31 (D): CB 40.350 40.350 42.464 -2.114 RESID 31 (D): H 8.445 8.445 8.172 0.273 RESID 32 (A): N 133.865 133.865 130.059 3.806 RESID 32 (A): HA 4.369 4.369 4.525 -0.156 RESID 32 (A): CA 53.287 53.287 54.203 -0.916 RESID 32 (A): CB 17.055 17.055 19.294 -2.239 RESID 32 (A): H 9.236 9.236 8.896 0.340 RESID 33 (R): N 113.991 113.991 120.028 -6.037 RESID 33 (R): HA 4.414 4.414 4.214 0.200 RESID 33 (R): CA 55.785 55.785 58.333 -2.548 RESID 33 (R): CB 28.183 28.183 31.153 -2.970 RESID 33 (R): H 7.913 7.913 8.708 -0.795 RESID 34 (A): N 120.593 120.593 119.402 1.191 RESID 34 (A): HA 4.674 4.674 4.860 -0.186 RESID 34 (A): CA 48.536 48.536 50.716 -2.180 RESID 34 (A): CB 17.814 17.814 19.574 -1.760 RESID 34 (A): H 8.306 8.306 8.607 -0.301 RESID 35 (G): N 107.349 107.349 107.870 -0.521 RESID 35 (G): CA 44.450 44.450 44.377 0.074 RESID 35 (G): H 7.715 7.715 7.818 -0.103 RESID 36 (A): N 127.073 127.073 125.531 1.542 RESID 36 (A): HA 4.358 4.358 4.560 -0.202 RESID 36 (A): CA 49.141 49.141 51.952 -2.811 RESID 36 (A): CB 16.967 16.967 20.171 -3.204 RESID 36 (A): H 8.935 8.935 8.435 0.500 RESID 37 (V): N 116.903 116.903 118.181 -1.278 RESID 37 (V): HA 4.749 4.749 5.180 -0.431 RESID 37 (V): CB 33.582 33.582 35.857 -2.275 RESID 37 (V): H 7.830 7.830 8.292 -0.462 RESID 38 (L): N 126.366 126.366 125.196 1.170 RESID 38 (L): HA 5.531 5.531 5.211 0.320 RESID 38 (L): CA 50.875 50.875 53.518 -2.643 RESID 38 (L): CB 41.970 41.970 44.739 -2.769 RESID 38 (L): H 8.926 8.926 8.629 0.297 RESID 39 (V): N 121.843 121.843 122.186 -0.343 RESID 39 (V): HA 4.879 4.879 4.657 0.222 RESID 39 (V): CA 58.343 58.343 61.211 -2.868 RESID 39 (V): CB 32.192 32.192 32.204 -0.012 RESID 39 (V): H 8.819 8.819 9.004 -0.185 RESID 40 (K): N 129.592 129.592 128.441 1.151 RESID 40 (K): HA 5.279 5.279 4.660 0.619 RESID 40 (K): CA 47.991 47.991 55.658 -7.667 RESID 40 (K): CB 31.682 31.682 33.981 -2.299 RESID 40 (K): H 9.438 9.438 8.202 1.236 RESID 41 (A): N 131.659 131.659 130.432 1.227 RESID 41 (A): HA 5.249 5.249 5.012 0.237 RESID 41 (A): CA 51.816 51.816 50.346 1.470 RESID 41 (A): CB 17.645 17.645 21.529 -3.884 RESID 41 (A): H 9.349 9.349 8.881 0.468 RESID 42 (V): N 127.668 127.668 125.328 2.340 RESID 42 (V): HA 4.269 4.269 4.311 -0.042 RESID 42 (V): CA 59.621 59.621 61.755 -2.134 RESID 42 (V): CB 31.878 31.878 34.014 -2.136 RESID 42 (V): H 9.517 9.517 8.783 0.734 RESID 43 (D): N 127.524 127.524 126.579 0.945 RESID 43 (D): HA 4.886 4.886 5.079 -0.193 RESID 43 (D): CA 49.630 49.630 53.373 -3.743 RESID 43 (D): CB 38.527 38.527 43.148 -4.621 RESID 43 (D): H 8.821 8.821 8.564 0.257 RESID 44 (R): N 123.676 123.676 123.942 -0.266 RESID 44 (R): HA 4.095 4.095 4.579 -0.484 RESID 44 (R): CA 54.671 54.671 55.234 -0.563 RESID 44 (R): CB 28.094 28.094 31.509 -3.415 RESID 44 (R): H 8.435 8.435 8.928 -0.493 RESID 45 (R): N 120.486 120.486 120.490 -0.004 RESID 45 (R): HA 4.131 4.131 4.365 -0.234 RESID 45 (R): CA 56.607 56.607 58.565 -1.958 RESID 45 (R): CB 28.064 28.064 31.331 -3.267 RESID 45 (R): H 8.551 8.551 8.516 0.035 RESID 46 (E): N 116.189 116.189 117.166 -0.977 RESID 46 (E): HA 4.253 4.253 4.352 -0.099 RESID 46 (E): CA 53.438 53.438 56.462 -3.025 RESID 46 (E): CB 28.616 28.616 30.417 -1.801 RESID 46 (E): H 7.918 7.918 8.872 -0.954 RESID 47 (G): N 108.218 108.218 109.016 -0.798 RESID 47 (G): CA 43.970 43.970 45.545 -1.575 RESID 47 (G): H 8.159 8.159 8.887 -0.728 RESID 48 (T): N 109.683 109.683 110.772 -1.089 RESID 48 (T): HA 4.639 4.639 4.318 0.321 RESID 48 (T): CA 57.215 57.215 60.795 -3.580 RESID 48 (T): CB 69.275 69.275 70.565 -1.290 RESID 48 (T): H 7.485 7.485 7.265 0.220 RESID 49 (A): N 122.571 122.571 121.154 1.417 RESID 49 (A): HA 5.156 5.156 5.058 0.098 RESID 49 (A): CA 48.011 48.011 51.370 -3.360 RESID 49 (A): CB 21.004 21.004 22.067 -1.063 RESID 49 (A): H 8.530 8.530 8.399 0.131 RESID 50 (R): N 115.654 115.654 118.530 -2.876 RESID 50 (R): HA 4.640 4.640 4.657 -0.017 RESID 50 (R): CA 51.506 51.506 54.712 -3.206 RESID 50 (R): CB 33.832 33.832 33.434 0.398 RESID 50 (R): H 8.168 8.168 8.532 -0.364 RESID 51 (L): N 122.400 122.400 122.810 -0.410 RESID 51 (L): HA 5.274 5.274 4.482 0.792 RESID 51 (L): CA 50.376 50.376 53.769 -3.393 RESID 51 (L): CB 44.159 44.159 44.450 -0.291 RESID 51 (L): H 8.213 8.213 8.394 -0.181 RESID 52 (F): N 124.579 124.579 124.163 0.416 RESID 52 (F): HA 5.550 5.550 5.452 0.098 RESID 52 (F): CA 53.674 53.674 56.132 -2.458 RESID 52 (F): CB 40.619 40.619 41.991 -1.372 RESID 52 (F): H 9.546 9.546 8.822 0.724 RESID 53 (S): N 115.953 115.953 115.700 0.253 RESID 53 (S): HA 5.267 5.267 5.377 -0.110 RESID 53 (S): CA 53.513 53.513 56.950 -3.437 RESID 53 (S): CB 64.255 64.255 66.762 -2.507 RESID 53 (S): H 9.727 9.727 9.315 0.412 RESID 54 (E): N 124.987 124.987 126.009 -1.022 RESID 54 (E): HA 3.608 3.608 4.345 -0.737 RESID 54 (E): CA 53.317 53.317 55.442 -2.125 RESID 54 (E): CB 32.677 32.677 30.068 2.609 RESID 54 (E): H 8.431 8.431 8.042 0.389 RESID 55 (A): N 127.789 127.789 125.836 1.953 RESID 55 (A): HA 4.260 4.260 4.544 -0.284 RESID 55 (A): CA 48.005 48.005 51.280 -3.275 RESID 55 (A): CB 19.682 19.682 21.146 -1.464 RESID 55 (A): H 8.430 8.430 7.441 0.989 RESID 56 (T): N 111.341 111.341 110.729 0.612 RESID 56 (T): HA 5.038 5.038 5.507 -0.469 RESID 56 (T): CA 58.078 58.078 59.923 -1.845 RESID 56 (T): CB 68.505 68.505 72.250 -3.745 RESID 56 (T): H 7.923 7.923 8.013 -0.090 RESID 57 (R): N 124.295 124.295 120.596 3.699 RESID 57 (R): HA 4.587 4.587 4.754 -0.167 RESID 57 (R): CA 52.325 52.325 54.646 -2.321 RESID 57 (R): CB 29.667 29.667 32.169 -2.502 RESID 57 (R): H 9.054 9.054 8.489 0.565 RESID 58 (G): N 109.220 109.220 112.060 -2.840 RESID 58 (G): CA 44.596 44.596 47.127 -2.531 RESID 58 (G): H 8.706 8.706 8.733 -0.027 RESID 59 (D): N 120.555 120.555 125.827 -5.272 RESID 59 (D): HA 4.586 4.586 4.651 -0.065 RESID 59 (D): CA 50.369 50.369 53.289 -2.920 RESID 59 (D): CB 37.397 37.397 41.145 -3.748 RESID 59 (D): H 8.194 8.194 8.302 -0.108 RESID 60 (G): N 107.833 107.833 108.614 -0.781 RESID 60 (G): CA 42.913 42.913 45.429 -2.516 RESID 60 (G): H 7.999 7.999 7.918 0.081 RESID 61 (E): N 121.205 121.205 120.881 0.324 RESID 61 (E): HA 4.186 4.186 4.204 -0.018 RESID 61 (E): CA 53.994 53.994 56.481 -2.487 RESID 61 (E): CB 27.931 27.931 30.182 -2.251 RESID 61 (E): H 7.910 7.910 8.402 -0.492 RESID 62 (R): N 125.261 125.261 127.363 -2.102 RESID 62 (R): HA 4.812 4.812 4.956 -0.144 RESID 62 (R): CA 52.887 52.887 56.608 -3.721 RESID 62 (R): CB 28.918 28.918 31.540 -2.622 RESID 62 (R): H 8.219 8.219 8.244 -0.025 RESID 63 (F): N 120.777 120.777 118.576 2.201 RESID 63 (F): HA 4.879 4.879 4.693 0.186 RESID 63 (F): CA 52.800 52.800 55.637 -2.837 RESID 63 (F): CB 39.163 39.163 40.496 -1.333 RESID 63 (F): H 8.431 8.431 7.782 0.649 RESID 64 (W): N 119.550 119.550 120.287 -0.737 RESID 64 (W): HA 5.026 5.026 5.176 -0.150 RESID 64 (W): CA 53.189 53.189 55.499 -2.310 RESID 64 (W): CB 29.883 29.883 30.586 -0.703 RESID 64 (W): H 8.914 8.914 7.996 0.918 RESID 65 (M): N 118.324 118.324 121.386 -3.062 RESID 65 (M): HA 5.156 5.156 5.161 -0.005 RESID 65 (M): CA 50.438 50.438 54.421 -3.983 RESID 65 (M): CB 32.296 32.296 34.890 -2.594 RESID 65 (M): H 9.282 9.282 8.815 0.467 RESID 66 (Q): N 119.469 119.469 116.994 2.475 RESID 66 (Q): HA 5.514 5.514 5.130 0.384 RESID 66 (Q): CA 49.965 49.965 52.310 -2.345 RESID 66 (Q): CB 28.500 28.500 28.335 0.165 RESID 66 (Q): H 8.785 8.785 8.950 -0.165 RESID 67 (P): HA 4.121 4.121 4.386 -0.265 RESID 67 (P): CA 60.866 60.866 63.681 -2.815 RESID 67 (P): CB 30.037 30.037 32.193 -2.156 RESID 68 (V): N 119.433 119.433 121.186 -1.753 RESID 68 (V): HA 3.959 3.959 3.927 0.032 RESID 68 (V): CA 57.834 57.834 62.222 -4.388 RESID 68 (V): CB 31.032 31.032 30.211 0.821 RESID 68 (V): H 8.464 8.464 7.695 0.769 RESID 69 (R): N 127.119 127.119 126.999 0.120 RESID 69 (R): HA 4.336 4.336 4.193 0.143 RESID 69 (R): CA 51.812 51.812 56.087 -4.274 RESID 69 (R): CB 25.923 25.923 27.964 -2.041 RESID 69 (R): H 8.519 8.519 8.333 0.186 RESID 70 (S): N 115.574 115.574 114.962 0.612 RESID 70 (S): HA 4.598 4.598 4.670 -0.072 RESID 70 (S): CA 54.127 54.127 56.803 -2.676 RESID 70 (S): CB 62.189 62.189 65.002 -2.813 RESID 70 (S): H 7.955 7.955 7.804 0.151 RESID 71 (T): N 114.592 114.592 112.825 1.767 RESID 71 (T): HA 5.244 5.244 4.576 0.668 RESID 71 (T): CA 58.147 58.147 61.669 -3.522 RESID 71 (T): CB 66.895 66.895 69.876 -2.981 RESID 71 (T): H 8.285 8.285 8.343 -0.058 RESID 72 (F): N 125.101 125.101 123.370 1.731 RESID 72 (F): HA 4.941 4.941 4.596 0.345 RESID 72 (F): CA 53.135 53.135 55.519 -2.384 RESID 72 (F): CB 36.931 36.931 40.286 -3.355 RESID 72 (F): H 8.649 8.649 8.108 0.541 RESID 73 (E): N 129.014 129.014 124.523 4.491 RESID 73 (E): HA 3.551 3.551 4.058 -0.507 RESID 73 (E): CA 59.415 59.415 61.590 -2.175 RESID 73 (E): CB 33.892 33.892 27.803 6.089 RESID 73 (E): H 9.018 9.018 9.176 -0.158 RESID 74 (P): CB 29.097 29.097 31.156 -2.059 RESID 75 (D): N 116.246 116.246 120.595 -4.349 RESID 75 (D): HA 4.450 4.450 4.486 -0.036 RESID 75 (D): CA 54.550 54.550 57.469 -2.919 RESID 75 (D): CB 37.741 37.741 40.666 -2.925 RESID 75 (D): H 7.493 7.493 7.846 -0.353 RESID 76 (L): N 121.503 121.503 120.506 0.997 RESID 76 (L): HA 3.986 3.986 3.927 0.059 RESID 76 (L): CA 54.244 54.244 58.357 -4.113 RESID 76 (L): CB 37.239 37.239 42.039 -4.800 RESID 76 (L): H 7.651 7.651 7.948 -0.297 RESID 77 (D): N 120.554 120.554 118.194 2.360 RESID 77 (D): HA 4.291 4.291 4.388 -0.097 RESID 77 (D): CA 54.695 54.695 57.213 -2.518 RESID 77 (D): CB 37.194 37.194 41.051 -3.857 RESID 77 (D): H 8.117 8.117 8.436 -0.319 RESID 78 (A): N 121.953 121.953 121.573 0.380 RESID 78 (A): HA 4.143 4.143 4.039 0.104 RESID 78 (A): CA 52.370 52.370 54.836 -2.466 RESID 78 (A): CB 15.399 15.399 18.343 -2.944 RESID 78 (A): H 7.904 7.904 7.676 0.228 RESID 79 (Y): N 119.746 119.746 120.547 -0.801 RESID 79 (Y): HA 3.889 3.889 4.016 -0.127 RESID 79 (Y): CA 59.385 59.385 62.128 -2.743 RESID 79 (Y): CB 35.811 35.811 38.134 -2.323 RESID 79 (Y): H 7.422 7.422 8.042 -0.620 RESID 80 (A): N 122.107 122.107 118.301 3.806 RESID 80 (A): HA 3.770 3.770 4.070 -0.300 RESID 80 (A): CA 52.530 52.530 54.742 -2.212 RESID 80 (A): CB 15.378 15.378 18.028 -2.650 RESID 80 (A): H 8.376 8.376 8.185 0.191 RESID 81 (E): N 118.620 118.620 119.264 -0.644 RESID 81 (E): HA 3.844 3.844 4.090 -0.246 RESID 81 (E): CA 56.713 56.713 58.595 -1.882 RESID 81 (E): CB 26.879 26.879 29.757 -2.878 RESID 81 (E): H 8.149 8.149 7.634 0.515 RESID 82 (R): N 120.032 120.032 120.944 -0.912 RESID 82 (R): HA 3.748 3.748 3.976 -0.228 RESID 82 (R): CA 56.787 56.787 58.745 -1.958 RESID 82 (R): CB 25.153 25.153 30.079 -4.926 RESID 82 (R): H 7.535 7.535 8.478 -0.943 RESID 83 (A): N 122.089 122.089 117.841 4.248 RESID 83 (A): HA 3.708 3.708 4.198 -0.490 RESID 83 (A): CA 52.325 52.325 53.312 -0.987 RESID 83 (A): CB 15.669 15.669 18.616 -2.947 RESID 83 (A): H 8.467 8.467 8.059 0.408 RESID 84 (A): N 118.529 118.529 118.866 -0.337 RESID 84 (A): HA 4.242 4.242 4.714 -0.472 RESID 84 (A): CA 49.989 49.989 52.003 -2.014 RESID 84 (A): CB 15.181 15.181 19.592 -4.411 RESID 84 (A): H 7.517 7.517 7.378 0.139 RESID 85 (R): N 117.478 117.478 118.762 -1.284 RESID 85 (R): HA 3.987 3.987 4.114 -0.127 RESID 85 (R): CA 55.691 55.691 58.654 -2.963 RESID 85 (R): CB 27.586 27.586 30.538 -2.952 RESID 85 (R): H 7.278 7.278 7.456 -0.178 RESID 86 (I): N 118.079 118.079 116.929 1.150 RESID 86 (I): HA 3.747 3.747 4.113 -0.366 RESID 86 (I): CA 60.531 60.531 62.123 -1.592 RESID 86 (I): CB 36.213 36.213 38.828 -2.615 RESID 86 (I): H 7.286 7.286 7.972 -0.686 RESID 87 (D): N 117.833 117.833 120.742 -2.909 RESID 87 (D): HA 4.980 4.980 5.033 -0.053 RESID 87 (D): CA 47.642 47.642 51.920 -4.278 RESID 87 (D): CB 39.176 39.176 42.162 -2.986 RESID 87 (D): H 7.973 7.973 8.112 -0.139 RESID 88 (P): HA 4.641 4.641 4.352 0.289 RESID 88 (P): CA 60.549 60.549 64.599 -4.050 RESID 88 (P): CB 29.559 29.559 32.156 -2.597 RESID 89 (D): N 120.189 120.189 117.215 2.974 RESID 89 (D): HA 4.686 4.686 4.617 0.069 RESID 89 (D): CB 39.373 39.373 40.220 -0.847 RESID 89 (D): H 7.960 7.960 8.532 -0.572 RESID 90 (I): N 120.372 120.372 120.292 0.080 RESID 90 (I): HA 4.555 4.555 4.435 0.120 RESID 90 (I): CA 60.022 60.022 60.902 -0.880 RESID 90 (I): CB 38.198 38.198 39.666 -1.468 RESID 90 (I): H 7.234 7.234 7.137 0.097 RESID 91 (W): N 122.596 122.596 124.958 -2.362 RESID 91 (W): HA 4.889 4.889 4.849 0.040 RESID 91 (W): CA 52.667 52.667 56.443 -3.776 RESID 91 (W): CB 28.630 28.630 31.612 -2.982 RESID 91 (W): H 9.295 9.295 9.119 0.176 RESID 92 (V): N 118.958 118.958 121.819 -2.861 RESID 92 (V): HA 5.148 5.148 4.549 0.599 RESID 92 (V): CA 59.397 59.397 61.768 -2.371 RESID 92 (V): CB 31.825 31.825 34.051 -2.227 RESID 92 (V): H 9.040 9.040 8.581 0.459 RESID 93 (V): N 129.129 129.129 128.307 0.822 RESID 93 (V): HA 4.769 4.769 4.736 0.033 RESID 93 (V): CA 57.315 57.315 61.231 -3.916 RESID 93 (V): CB 32.548 32.548 34.712 -2.163 RESID 93 (V): H 9.201 9.201 9.075 0.126 RESID 94 (E): N 126.192 126.192 127.570 -1.378 RESID 94 (E): HA 5.412 5.412 5.192 0.220 RESID 94 (E): CA 51.764 51.764 54.679 -2.915 RESID 94 (E): CB 29.584 29.584 32.253 -2.669 RESID 94 (E): H 9.161 9.161 8.715 0.446 RESID 95 (I): N 125.285 125.285 125.594 -0.309 RESID 95 (I): HA 4.771 4.771 4.553 0.218 RESID 95 (I): CA 57.319 57.319 58.888 -1.569 RESID 95 (I): CB 38.475 38.475 38.587 -0.112 RESID 95 (I): H 9.347 9.347 8.352 0.995 RESID 96 (E): N 128.539 128.539 128.786 -0.247 RESID 96 (E): HA 5.155 5.155 4.696 0.459 RESID 96 (E): CA 52.551 52.551 55.895 -3.344 RESID 96 (E): CB 29.061 29.061 30.402 -1.341 RESID 96 (E): H 9.390 9.390 9.072 0.318 RESID 97 (D): N 123.516 123.516 125.102 -1.586 RESID 97 (D): HA 5.319 5.319 4.981 0.338 RESID 97 (D): CA 50.769 50.769 51.800 -1.031 RESID 97 (D): CB 45.837 45.837 43.789 2.048 RESID 97 (D): H 8.582 8.582 8.196 0.386 RESID 98 (R): N 127.597 127.597 119.485 8.112 RESID 98 (R): HA 4.071 4.071 4.135 -0.064 RESID 98 (R): CA 56.486 56.486 59.291 -2.805 RESID 98 (R): CB 27.570 27.570 30.590 -3.021 RESID 98 (R): H 8.914 8.914 8.428 0.486 RESID 99 (D): N 115.196 115.196 117.518 -2.322 RESID 99 (D): HA 4.978 4.978 4.617 0.361 RESID 99 (D): CA 51.008 51.008 54.313 -3.305 RESID 99 (D): CB 39.782 39.782 40.815 -1.033 RESID 99 (D): H 7.379 7.379 8.679 -1.300 RESID 100 (G): N 106.976 106.976 106.599 0.377 RESID 100 (G): CA 44.633 44.633 45.790 -1.157 RESID 100 (G): H 7.481 7.481 8.166 -0.685 RESID 101 (R): N 120.072 120.072 119.335 0.737 RESID 101 (R): HA 3.442 3.442 3.960 -0.518 RESID 101 (R): CA 54.187 54.187 56.171 -1.984 RESID 101 (R): CB 27.859 27.859 30.071 -2.212 RESID 101 (R): H 8.798 8.798 8.282 0.516 RESID 102 (H): N 112.990 112.990 120.601 -7.611 RESID 102 (H): HA 4.353 4.353 4.597 -0.244 RESID 102 (H): CA 51.683 51.683 56.511 -4.828 RESID 102 (H): CB 29.524 29.524 29.858 -0.334 RESID 102 (H): H 5.928 5.928 7.921 -1.993 RESID 103 (F): N 106.623 106.623 113.677 -7.054 RESID 103 (F): HA 3.393 3.393 4.103 -0.710 RESID 103 (F): CA 57.875 57.875 59.564 -1.689 RESID 103 (F): CB 33.351 33.351 37.081 -3.730 RESID 103 (F): H 6.660 6.660 7.829 -1.169 RESID 104 (L): N 123.743 123.743 120.092 3.651 RESID 104 (L): HA 4.248 4.248 4.175 0.074 RESID 104 (L): CA 52.850 52.850 55.247 -2.397 RESID 104 (L): CB 38.257 38.257 41.824 -3.567 RESID 104 (L): H 10.737 10.737 7.617 3.120 RESID 105 (T): N 113.822 113.822 115.147 -1.325 RESID 105 (T): HA 4.313 4.313 4.178 0.135 RESID 105 (T): CA 59.658 59.658 62.901 -3.243 RESID 105 (T): CB 66.210 66.210 69.206 -2.995 RESID 105 (T): H 9.213 9.213 8.422 0.791 RESID 106 (E): N 123.871 123.871 120.978 2.893 RESID 106 (E): HA 4.613 4.613 4.609 0.004 RESID 106 (E): CB 24.135 24.135 30.441 -6.306 RESID 106 (E): H 7.734 7.734 7.831 -0.097 RESID 107 (P): HA 4.264 4.264 4.389 -0.125 RESID 107 (P): CA 61.464 61.464 63.172 -1.708 RESID 107 (P): CB 29.803 29.803 32.403 -2.600 RESID 108 (V): N 120.628 120.628 119.647 0.981 RESID 108 (V): CA 57.808 57.808 61.166 -3.358 RESID 108 (V): CB 32.190 32.190 33.919 -1.729 RESID 108 (V): H 8.137 8.137 8.140 -0.003 RESID 109 (E): N 128.850 128.850 127.242 1.608 RESID 109 (E): HA 4.439 4.439 4.389 0.050 RESID 109 (E): CA 53.908 53.908 57.057 -3.149 RESID 109 (E): CB 28.447 28.447 31.177 -2.730 RESID 109 (E): H 9.095 9.095 8.727 0.368 N HA C CA CB H RESID 3 (L): -0.944 -0.418 ----- -2.269 -2.110 -0.032 RESID 4 (L): -1.732 0.007 ----- -2.611 -2.073 -0.088 RESID 5 (S): 5.016 0.231 ----- -0.245 -4.276 0.699 RESID 6 (T): 2.471 -0.175 ----- -2.553 -2.773 -0.579 RESID 7 (D): -0.458 -0.057 ----- -1.743 -3.834 1.606 RESID 8 (I): 4.459 -0.044 ----- -2.544 -1.433 0.591 RESID 9 (W): 4.448 -0.591 ----- 0.106 -1.476 1.085 RESID 10 (V): 1.099 -0.322 ----- -2.521 -2.232 1.396 RESID 11 (A): -0.654 -0.077 ----- -2.897 -2.768 -0.336 RESID 12 (A): -1.659 -0.162 ----- -2.799 -3.454 -0.063 RESID 13 (L): 2.148 -0.418 ----- -2.553 -3.499 -0.868 RESID 14 (I): -1.146 -0.515 ----- -1.799 -1.960 -0.106 RESID 15 (R): 0.026 -0.140 ----- -1.968 -2.538 -0.598 RESID 16 (R): 2.416 -0.801 ----- 1.279 -2.189 0.033 RESID 17 (A): -1.298 0.865 ----- 8.059 -2.956 -0.286 RESID 18 (E): -1.237 0.056 ----- -2.265 -2.283 0.722 RESID 19 (L): 2.057 -0.168 ----- -1.701 -2.718 0.373 RESID 20 (G): 0.551 ----- ----- -2.127 ----- -0.252 RESID 21 (G): -0.044 ----- ----- -2.191 ----- -0.291 RESID 22 (A): 2.093 -0.056 ----- -2.812 -2.165 0.714 RESID 23 (F): -0.939 0.148 ----- -3.254 -4.249 0.007 RESID 24 (A): -0.652 0.032 ----- -3.664 -1.097 0.529 RESID 25 (T): 1.434 -0.147 ----- -3.215 -2.264 0.411 RESID 26 (V): 3.360 -0.526 ----- -0.815 -4.300 0.359 RESID 27 (A): 1.603 -0.084 ----- -1.718 -3.092 -0.601 RESID 28 (R): -0.828 -0.340 ----- -1.266 -3.219 0.669 RESID 29 (K): 7.610 -0.316 ----- -2.132 -4.200 0.219 RESID 30 (G): ----- ----- ----- -2.455 ----- ----- RESID 31 (D): -0.167 -0.152 ----- -2.137 -2.114 0.273 RESID 32 (A): 3.806 -0.156 ----- -0.916 -2.239 0.340 RESID 33 (R): -6.037 0.200 ----- -2.548 -2.970 -0.795 RESID 34 (A): 1.191 -0.186 ----- -2.180 -1.760 -0.301 RESID 35 (G): -0.521 ----- ----- 0.074 ----- -0.103 RESID 36 (A): 1.542 -0.202 ----- -2.811 -3.204 0.500 RESID 37 (V): -1.278 -0.431 ----- ----- -2.275 -0.462 RESID 38 (L): 1.170 0.320 ----- -2.643 -2.769 0.297 RESID 39 (V): -0.343 0.222 ----- -2.868 -0.012 -0.185 RESID 40 (K): 1.151 0.619 ----- -7.667 -2.299 1.236 RESID 41 (A): 1.227 0.237 ----- 1.470 -3.884 0.468 RESID 42 (V): 2.340 -0.042 ----- -2.134 -2.136 0.734 RESID 43 (D): 0.945 -0.193 ----- -3.743 -4.621 0.257 RESID 44 (R): -0.266 -0.484 ----- -0.563 -3.415 -0.493 RESID 45 (R): -0.004 -0.234 ----- -1.958 -3.267 0.035 RESID 46 (E): -0.977 -0.099 ----- -3.025 -1.801 -0.954 RESID 47 (G): -0.798 ----- ----- -1.575 ----- -0.728 RESID 48 (T): -1.089 0.321 ----- -3.580 -1.290 0.220 RESID 49 (A): 1.417 0.098 ----- -3.360 -1.063 0.131 RESID 50 (R): -2.876 -0.017 ----- -3.206 0.398 -0.364 RESID 51 (L): -0.410 0.792 ----- -3.393 -0.291 -0.181 RESID 52 (F): 0.416 0.098 ----- -2.458 -1.372 0.724 RESID 53 (S): 0.253 -0.110 ----- -3.437 -2.507 0.412 RESID 54 (E): -1.022 -0.737 ----- -2.125 2.609 0.389 RESID 55 (A): 1.953 -0.284 ----- -3.275 -1.464 0.989 RESID 56 (T): 0.612 -0.469 ----- -1.845 -3.745 -0.090 RESID 57 (R): 3.699 -0.167 ----- -2.321 -2.502 0.565 RESID 58 (G): -2.840 ----- ----- -2.531 ----- -0.027 RESID 59 (D): -5.272 -0.065 ----- -2.920 -3.748 -0.108 RESID 60 (G): -0.781 ----- ----- -2.516 ----- 0.081 RESID 61 (E): 0.324 -0.018 ----- -2.487 -2.251 -0.492 RESID 62 (R): -2.102 -0.144 ----- -3.721 -2.622 -0.025 RESID 63 (F): 2.201 0.186 ----- -2.837 -1.333 0.649 RESID 64 (W): -0.737 -0.150 ----- -2.310 -0.703 0.918 RESID 65 (M): -3.062 -0.005 ----- -3.983 -2.594 0.467 RESID 66 (Q): 2.475 0.384 ----- -2.345 0.165 -0.165 RESID 67 (P): ----- -0.265 ----- -2.815 -2.156 ----- RESID 68 (V): -1.753 0.032 ----- -4.388 0.821 0.769 RESID 69 (R): 0.120 0.143 ----- -4.274 -2.041 0.186 RESID 70 (S): 0.612 -0.072 ----- -2.676 -2.813 0.151 RESID 71 (T): 1.767 0.668 ----- -3.522 -2.981 -0.058 RESID 72 (F): 1.731 0.345 ----- -2.384 -3.355 0.541 RESID 73 (E): 4.491 -0.507 ----- -2.175 6.089 -0.158 RESID 74 (P): ----- ----- ----- ----- -2.059 ----- RESID 75 (D): -4.349 -0.036 ----- -2.919 -2.925 -0.353 RESID 76 (L): 0.997 0.059 ----- -4.113 -4.800 -0.297 RESID 77 (D): 2.360 -0.097 ----- -2.518 -3.857 -0.319 RESID 78 (A): 0.380 0.104 ----- -2.466 -2.944 0.228 RESID 79 (Y): -0.801 -0.127 ----- -2.743 -2.323 -0.620 RESID 80 (A): 3.806 -0.300 ----- -2.212 -2.650 0.191 RESID 81 (E): -0.644 -0.246 ----- -1.882 -2.878 0.515 RESID 82 (R): -0.912 -0.228 ----- -1.958 -4.926 -0.943 RESID 83 (A): 4.248 -0.490 ----- -0.987 -2.947 0.408 RESID 84 (A): -0.337 -0.472 ----- -2.014 -4.411 0.139 RESID 85 (R): -1.284 -0.127 ----- -2.963 -2.952 -0.178 RESID 86 (I): 1.150 -0.366 ----- -1.592 -2.615 -0.686 RESID 87 (D): -2.909 -0.053 ----- -4.278 -2.986 -0.139 RESID 88 (P): ----- 0.289 ----- -4.050 -2.597 ----- RESID 89 (D): 2.974 0.069 ----- ----- -0.847 -0.572 RESID 90 (I): 0.080 0.120 ----- -0.880 -1.468 0.097 RESID 91 (W): -2.362 0.040 ----- -3.776 -2.982 0.176 RESID 92 (V): -2.861 0.599 ----- -2.371 -2.227 0.459 RESID 93 (V): 0.822 0.033 ----- -3.916 -2.163 0.126 RESID 94 (E): -1.378 0.220 ----- -2.915 -2.669 0.446 RESID 95 (I): -0.309 0.218 ----- -1.569 -0.112 0.995 RESID 96 (E): -0.247 0.459 ----- -3.344 -1.341 0.318 RESID 97 (D): -1.586 0.338 ----- -1.031 2.048 0.386 RESID 98 (R): 8.112 -0.064 ----- -2.805 -3.021 0.486 RESID 99 (D): -2.322 0.361 ----- -3.305 -1.033 -1.300 RESID 100 (G): 0.377 ----- ----- -1.157 ----- -0.685 RESID 101 (R): 0.737 -0.518 ----- -1.984 -2.212 0.516 RESID 102 (H): -7.611 -0.244 ----- -4.828 -0.334 -1.993 RESID 103 (F): -7.054 -0.710 ----- -1.689 -3.730 -1.169 RESID 104 (L): 3.651 0.074 ----- -2.397 -3.567 3.120 RESID 105 (T): -1.325 0.135 ----- -3.243 -2.995 0.791 RESID 106 (E): 2.893 0.004 ----- ----- -6.306 -0.097 RESID 107 (P): ----- -0.125 ----- -1.708 -2.600 ----- RESID 108 (V): 0.981 ----- ----- -3.358 -1.729 -0.003 RESID 109 (E): 1.608 0.050 ----- -3.149 -2.730 0.368 DATA CS_STAT_INFO N RMS: 2.575 ppm Count: 102 Average Difference: -0.286 +/- 2.572 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 98 Average Difference: 0.058 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.851 ppm Count: 104 Average Difference: 2.379 +/- 1.579 ppm DATA CS_STAT_INFO CB RMS: 2.811 ppm Count: 100 Average Difference: 2.309 +/- 1.611 ppm DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 102 Average Difference: -0.111 +/- 0.657 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.380 4.380 4.811 -0.431 RESID 2 (M): CA 52.819 52.819 54.794 -1.975 RESID 2 (M): CB 30.830 30.830 34.999 -4.169 RESID 3 (L): N 123.960 123.960 124.689 -0.729 RESID 3 (L): HA 4.290 4.290 4.734 -0.444 RESID 3 (L): CA 52.670 52.670 55.337 -2.667 RESID 3 (L): CB 39.928 39.928 42.023 -2.095 RESID 3 (L): H 8.399 8.399 8.551 -0.152 RESID 4 (L): N 123.372 123.372 124.608 -1.236 RESID 4 (L): HA 4.457 4.457 4.332 0.125 RESID 4 (L): CA 51.647 51.647 54.654 -3.006 RESID 4 (L): CB 41.002 41.002 42.608 -1.606 RESID 4 (L): H 8.134 8.134 7.887 0.247 RESID 5 (S): N 117.439 117.439 112.037 5.402 RESID 5 (S): HA 4.628 4.628 4.324 0.304 RESID 5 (S): CA 56.192 56.192 56.620 -0.428 RESID 5 (S): CB 61.291 61.291 65.513 -4.222 RESID 5 (S): H 8.075 8.075 7.239 0.836 RESID 6 (T): N 121.297 121.297 119.934 1.363 RESID 6 (T): HA 3.713 3.713 4.060 -0.347 RESID 6 (T): CA 64.981 64.981 67.555 -2.574 RESID 6 (T): CB 65.860 65.860 68.720 -2.860 RESID 6 (T): H 7.681 7.681 8.500 -0.819 RESID 7 (D): N 119.550 119.550 120.266 -0.716 RESID 7 (D): HA 3.742 3.742 4.000 -0.258 RESID 7 (D): CA 54.997 54.997 57.243 -2.246 RESID 7 (D): CB 36.792 36.792 40.870 -4.078 RESID 7 (D): H 9.044 9.044 7.688 1.356 RESID 8 (I): N 123.495 123.495 119.566 3.929 RESID 8 (I): HA 3.721 3.721 3.690 0.031 RESID 8 (I): CA 60.975 60.975 63.411 -2.436 RESID 8 (I): CB 35.127 35.127 36.541 -1.414 RESID 8 (I): H 7.749 7.749 6.972 0.777 RESID 9 (W): N 124.446 124.446 118.598 5.848 RESID 9 (W): HA 3.844 3.844 4.396 -0.552 RESID 9 (W): CA 60.136 60.136 59.882 0.255 RESID 9 (W): CB 26.975 26.975 28.804 -1.829 RESID 9 (W): H 8.232 8.232 7.238 0.994 RESID 10 (V): N 121.207 121.207 120.962 0.245 RESID 10 (V): HA 3.165 3.165 3.601 -0.436 RESID 10 (V): CA 64.235 64.235 66.978 -2.743 RESID 10 (V): CB 29.016 29.016 31.011 -1.995 RESID 10 (V): H 9.240 9.240 7.775 1.465 RESID 11 (A): N 120.679 120.679 120.338 0.341 RESID 11 (A): HA 3.849 3.849 4.172 -0.323 RESID 11 (A): CA 52.479 52.479 54.363 -1.884 RESID 11 (A): CB 15.145 15.145 18.012 -2.867 RESID 11 (A): H 7.718 7.718 8.134 -0.416 RESID 12 (A): N 120.217 120.217 121.900 -1.683 RESID 12 (A): HA 3.905 3.905 4.312 -0.407 RESID 12 (A): CA 51.996 51.996 53.448 -1.452 RESID 12 (A): CB 14.939 14.939 19.300 -4.361 RESID 12 (A): H 7.642 7.642 7.593 0.049 RESID 13 (L): N 122.821 122.821 122.324 0.497 RESID 13 (L): HA 3.545 3.545 4.064 -0.519 RESID 13 (L): CA 55.541 55.541 57.941 -2.400 RESID 13 (L): CB 38.449 38.449 41.915 -3.466 RESID 13 (L): H 7.320 7.320 8.262 -0.942 RESID 14 (I): N 117.258 117.258 118.174 -0.916 RESID 14 (I): HA 3.052 3.052 3.501 -0.449 RESID 14 (I): CA 62.205 62.205 64.960 -2.755 RESID 14 (I): CB 34.777 34.777 36.614 -1.837 RESID 14 (I): H 8.105 8.105 8.507 -0.402 RESID 15 (R): N 117.921 117.921 119.447 -1.526 RESID 15 (R): HA 3.960 3.960 3.937 0.023 RESID 15 (R): CA 56.068 56.068 59.942 -3.874 RESID 15 (R): CB 27.302 27.302 29.803 -2.502 RESID 15 (R): H 7.574 7.574 8.279 -0.705 RESID 16 (R): N 118.635 118.635 119.374 -0.739 RESID 16 (R): HA 3.701 3.701 4.006 -0.305 RESID 16 (R): CA 57.654 57.654 59.274 -1.620 RESID 16 (R): CB 28.131 28.131 30.025 -1.894 RESID 16 (R): H 7.832 7.832 8.524 -0.692 RESID 17 (A): N 122.335 122.335 121.764 0.571 RESID 17 (A): HA 3.052 3.052 1.934 1.118 RESID 17 (A): CA 62.360 62.360 54.194 8.166 RESID 17 (A): CB 15.553 15.553 17.518 -1.965 RESID 17 (A): H 7.856 7.856 8.156 -0.300 RESID 18 (E): N 118.223 118.223 119.880 -1.657 RESID 18 (E): HA 3.991 3.991 4.221 -0.230 RESID 18 (E): CA 56.489 56.489 58.696 -2.207 RESID 18 (E): CB 26.786 26.786 29.546 -2.760 RESID 18 (E): H 8.303 8.303 8.089 0.214 RESID 19 (L): N 122.454 122.454 120.274 2.180 RESID 19 (L): HA 4.004 4.004 4.029 -0.025 RESID 19 (L): CA 54.857 54.857 57.471 -2.614 RESID 19 (L): CB 39.115 39.115 41.544 -2.429 RESID 19 (L): H 8.402 8.402 8.531 -0.129 RESID 20 (G): N 105.446 105.446 103.630 1.816 RESID 20 (G): CA 42.743 42.743 45.599 -2.856 RESID 20 (G): H 7.468 7.468 7.675 -0.207 RESID 21 (G): N 107.714 107.714 107.916 -0.202 RESID 21 (G): CA 42.627 42.627 44.590 -1.963 RESID 21 (G): H 7.754 7.754 7.609 0.145 RESID 22 (A): N 123.725 123.725 122.640 1.085 RESID 22 (A): HA 4.664 4.664 4.435 0.229 RESID 22 (A): CA 48.238 48.238 51.882 -3.644 RESID 22 (A): CB 19.283 19.283 20.587 -1.304 RESID 22 (A): H 8.012 8.012 7.636 0.376 RESID 23 (F): N 117.564 117.564 123.288 -5.724 RESID 23 (F): HA 4.839 4.839 4.529 0.310 RESID 23 (F): CA 53.762 53.762 58.090 -4.328 RESID 23 (F): CB 38.656 38.656 40.214 -1.558 RESID 23 (F): H 8.128 8.128 8.052 0.076 RESID 24 (A): N 128.638 128.638 129.175 -0.537 RESID 24 (A): HA 5.452 5.452 5.554 -0.102 RESID 24 (A): CA 47.511 47.511 50.635 -3.124 RESID 24 (A): CB 21.378 21.378 22.627 -1.249 RESID 24 (A): H 8.542 8.542 7.886 0.656 RESID 25 (T): N 115.207 115.207 114.821 0.386 RESID 25 (T): HA 4.394 4.394 4.369 0.025 RESID 25 (T): CA 57.830 57.830 61.664 -3.834 RESID 25 (T): CB 69.095 69.095 70.669 -1.574 RESID 25 (T): H 9.003 9.003 8.293 0.710 RESID 26 (V): N 125.712 125.712 124.357 1.355 RESID 26 (V): HA 4.182 4.182 4.578 -0.396 RESID 26 (V): CA 60.486 60.486 61.824 -1.338 RESID 26 (V): CB 28.548 28.548 32.282 -3.734 RESID 26 (V): H 8.739 8.739 8.501 0.238 RESID 27 (A): N 134.206 134.206 130.902 3.304 RESID 27 (A): HA 4.245 4.245 4.279 -0.034 RESID 27 (A): CA 50.742 50.742 53.103 -2.361 RESID 27 (A): CB 16.531 16.531 19.692 -3.161 RESID 27 (A): H 8.412 8.412 8.699 -0.287 RESID 28 (R): N 117.751 117.751 118.891 -1.140 RESID 28 (R): HA 4.208 4.208 4.414 -0.206 RESID 28 (R): CA 53.658 53.658 55.658 -2.000 RESID 28 (R): CB 31.000 31.000 32.599 -1.599 RESID 28 (R): H 8.090 8.090 7.517 0.573 RESID 29 (K): N 128.417 128.417 126.293 2.124 RESID 29 (K): HA 3.109 3.109 3.125 -0.016 RESID 29 (K): CA 52.792 52.792 55.184 -2.392 RESID 29 (K): CB 30.289 30.289 32.900 -2.611 RESID 29 (K): H 8.536 8.536 8.305 0.231 RESID 30 (G): CA 40.858 40.858 43.728 -2.870 RESID 31 (D): N 120.477 120.477 121.286 -0.809 RESID 31 (D): HA 4.504 4.504 4.826 -0.322 RESID 31 (D): CA 52.637 52.637 53.970 -1.333 RESID 31 (D): CB 40.350 40.350 43.126 -2.776 RESID 31 (D): H 8.445 8.445 8.183 0.262 RESID 32 (A): N 133.865 133.865 127.790 6.075 RESID 32 (A): HA 4.369 4.369 4.434 -0.065 RESID 32 (A): CA 53.287 53.287 54.665 -1.378 RESID 32 (A): CB 17.055 17.055 19.305 -2.250 RESID 32 (A): H 9.236 9.236 8.858 0.378 RESID 33 (R): N 113.991 113.991 115.691 -1.700 RESID 33 (R): HA 4.414 4.414 4.346 0.068 RESID 33 (R): CA 55.785 55.785 57.757 -1.972 RESID 33 (R): CB 28.183 28.183 31.984 -3.801 RESID 33 (R): H 7.913 7.913 8.878 -0.965 RESID 34 (A): N 120.593 120.593 120.126 0.467 RESID 34 (A): HA 4.674 4.674 4.551 0.123 RESID 34 (A): CA 48.536 48.536 51.004 -2.468 RESID 34 (A): CB 17.814 17.814 19.509 -1.695 RESID 34 (A): H 8.306 8.306 8.481 -0.175 RESID 35 (G): N 107.349 107.349 107.851 -0.502 RESID 35 (G): CA 44.450 44.450 44.245 0.206 RESID 35 (G): H 7.715 7.715 7.522 0.193 RESID 36 (A): N 127.073 127.073 128.553 -1.480 RESID 36 (A): HA 4.358 4.358 4.685 -0.327 RESID 36 (A): CA 49.141 49.141 52.027 -2.886 RESID 36 (A): CB 16.967 16.967 20.278 -3.311 RESID 36 (A): H 8.935 8.935 8.200 0.735 RESID 37 (V): N 116.903 116.903 119.123 -2.220 RESID 37 (V): HA 4.749 4.749 4.893 -0.144 RESID 37 (V): CB 33.582 33.582 35.365 -1.783 RESID 37 (V): H 7.830 7.830 8.223 -0.393 RESID 38 (L): N 126.366 126.366 126.696 -0.330 RESID 38 (L): HA 5.531 5.531 5.208 0.323 RESID 38 (L): CA 50.875 50.875 53.465 -2.590 RESID 38 (L): CB 41.970 41.970 44.681 -2.711 RESID 38 (L): H 8.926 8.926 8.794 0.132 RESID 39 (V): N 121.843 121.843 122.750 -0.907 RESID 39 (V): HA 4.879 4.879 4.950 -0.071 RESID 39 (V): CA 58.343 58.343 60.299 -1.956 RESID 39 (V): CB 32.192 32.192 32.118 0.074 RESID 39 (V): H 8.819 8.819 9.229 -0.410 RESID 40 (K): N 129.592 129.592 128.923 0.669 RESID 40 (K): HA 5.279 5.279 4.734 0.545 RESID 40 (K): CA 47.991 47.991 54.909 -6.918 RESID 40 (K): CB 31.682 31.682 34.967 -3.284 RESID 40 (K): H 9.438 9.438 8.907 0.531 RESID 41 (A): N 131.659 131.659 128.976 2.683 RESID 41 (A): HA 5.249 5.249 5.506 -0.257 RESID 41 (A): CA 51.816 51.816 49.963 1.853 RESID 41 (A): CB 17.645 17.645 22.962 -5.317 RESID 41 (A): H 9.349 9.349 8.865 0.484 RESID 42 (V): N 127.668 127.668 122.337 5.331 RESID 42 (V): HA 4.269 4.269 4.634 -0.365 RESID 42 (V): CA 59.621 59.621 60.435 -0.814 RESID 42 (V): CB 31.878 31.878 34.488 -2.610 RESID 42 (V): H 9.517 9.517 8.679 0.838 RESID 43 (D): N 127.524 127.524 129.989 -2.465 RESID 43 (D): HA 4.886 4.886 4.942 -0.056 RESID 43 (D): CA 49.630 49.630 54.667 -5.037 RESID 43 (D): CB 38.527 38.527 39.647 -1.120 RESID 43 (D): H 8.821 8.821 8.929 -0.108 RESID 44 (R): N 123.676 123.676 124.624 -0.948 RESID 44 (R): HA 4.095 4.095 4.036 0.059 RESID 44 (R): CA 54.671 54.671 57.228 -2.557 RESID 44 (R): CB 28.094 28.094 29.714 -1.620 RESID 44 (R): H 8.435 8.435 8.635 -0.200 RESID 45 (R): N 120.486 120.486 120.086 0.400 RESID 45 (R): HA 4.131 4.131 4.149 -0.018 RESID 45 (R): CA 56.607 56.607 58.667 -2.061 RESID 45 (R): CB 28.064 28.064 30.068 -2.004 RESID 45 (R): H 8.551 8.551 7.953 0.598 RESID 46 (E): N 116.189 116.189 116.749 -0.560 RESID 46 (E): HA 4.253 4.253 4.340 -0.087 RESID 46 (E): CA 53.438 53.438 56.506 -3.068 RESID 46 (E): CB 28.616 28.616 30.513 -1.897 RESID 46 (E): H 7.918 7.918 8.430 -0.512 RESID 47 (G): N 108.218 108.218 108.196 0.022 RESID 47 (G): CA 43.970 43.970 45.089 -1.119 RESID 47 (G): H 8.159 8.159 8.490 -0.331 RESID 48 (T): N 109.683 109.683 112.201 -2.518 RESID 48 (T): HA 4.639 4.639 4.136 0.503 RESID 48 (T): CA 57.215 57.215 62.150 -4.935 RESID 48 (T): CB 69.275 69.275 69.304 -0.029 RESID 48 (T): H 7.485 7.485 7.525 -0.040 RESID 49 (A): N 122.571 122.571 125.347 -2.776 RESID 49 (A): HA 5.156 5.156 5.090 0.066 RESID 49 (A): CA 48.011 48.011 51.121 -3.110 RESID 49 (A): CB 21.004 21.004 22.428 -1.424 RESID 49 (A): H 8.530 8.530 8.444 0.086 RESID 50 (R): N 115.654 115.654 120.142 -4.488 RESID 50 (R): HA 4.640 4.640 4.665 -0.025 RESID 50 (R): CA 51.506 51.506 53.721 -2.215 RESID 50 (R): CB 33.832 33.832 34.796 -0.964 RESID 50 (R): H 8.168 8.168 8.793 -0.625 RESID 51 (L): N 122.400 122.400 121.397 1.003 RESID 51 (L): HA 5.274 5.274 4.337 0.937 RESID 51 (L): CA 50.376 50.376 53.861 -3.485 RESID 51 (L): CB 44.159 44.159 45.223 -1.064 RESID 51 (L): H 8.213 8.213 8.412 -0.199 RESID 52 (F): N 124.579 124.579 122.697 1.882 RESID 52 (F): HA 5.550 5.550 5.761 -0.211 RESID 52 (F): CA 53.674 53.674 55.348 -1.674 RESID 52 (F): CB 40.619 40.619 42.271 -1.652 RESID 52 (F): H 9.546 9.546 8.991 0.555 RESID 53 (S): N 115.953 115.953 115.864 0.089 RESID 53 (S): HA 5.267 5.267 5.473 -0.206 RESID 53 (S): CA 53.513 53.513 55.853 -2.340 RESID 53 (S): CB 64.255 64.255 66.302 -2.047 RESID 53 (S): H 9.727 9.727 9.247 0.480 RESID 54 (E): N 124.987 124.987 126.565 -1.578 RESID 54 (E): HA 3.608 3.608 3.993 -0.385 RESID 54 (E): CA 53.317 53.317 56.469 -3.152 RESID 54 (E): CB 32.677 32.677 30.212 2.465 RESID 54 (E): H 8.431 8.431 8.087 0.344 RESID 55 (A): N 127.789 127.789 125.032 2.757 RESID 55 (A): HA 4.260 4.260 4.378 -0.118 RESID 55 (A): CA 48.005 48.005 51.094 -3.089 RESID 55 (A): CB 19.682 19.682 20.882 -1.200 RESID 55 (A): H 8.430 8.430 7.291 1.139 RESID 56 (T): N 111.341 111.341 113.536 -2.195 RESID 56 (T): HA 5.038 5.038 5.277 -0.239 RESID 56 (T): CA 58.078 58.078 60.347 -2.269 RESID 56 (T): CB 68.505 68.505 71.340 -2.835 RESID 56 (T): H 7.923 7.923 8.129 -0.206 RESID 57 (R): N 124.295 124.295 124.337 -0.042 RESID 57 (R): HA 4.587 4.587 4.544 0.043 RESID 57 (R): CA 52.325 52.325 55.851 -3.526 RESID 57 (R): CB 29.667 29.667 30.868 -1.201 RESID 57 (R): H 9.054 9.054 9.040 0.014 RESID 58 (G): N 109.220 109.220 107.956 1.264 RESID 58 (G): CA 44.596 44.596 45.985 -1.389 RESID 58 (G): H 8.706 8.706 8.725 -0.019 RESID 59 (D): N 120.555 120.555 119.842 0.713 RESID 59 (D): HA 4.586 4.586 4.795 -0.209 RESID 59 (D): CA 50.369 50.369 53.050 -2.681 RESID 59 (D): CB 37.397 37.397 40.864 -3.467 RESID 59 (D): H 8.194 8.194 7.755 0.439 RESID 60 (G): N 107.833 107.833 107.629 0.204 RESID 60 (G): CA 42.913 42.913 45.181 -2.268 RESID 60 (G): H 7.999 7.999 7.650 0.349 RESID 61 (E): N 121.205 121.205 120.287 0.918 RESID 61 (E): HA 4.186 4.186 4.263 -0.077 RESID 61 (E): CA 53.994 53.994 56.199 -2.205 RESID 61 (E): CB 27.931 27.931 29.869 -1.938 RESID 61 (E): H 7.910 7.910 8.349 -0.439 RESID 62 (R): N 125.261 125.261 127.489 -2.228 RESID 62 (R): HA 4.812 4.812 4.665 0.147 RESID 62 (R): CA 52.887 52.887 56.389 -3.502 RESID 62 (R): CB 28.918 28.918 31.099 -2.181 RESID 62 (R): H 8.219 8.219 8.370 -0.151 RESID 63 (F): N 120.777 120.777 120.444 0.333 RESID 63 (F): HA 4.879 4.879 4.655 0.224 RESID 63 (F): CA 52.800 52.800 55.715 -2.915 RESID 63 (F): CB 39.163 39.163 40.454 -1.291 RESID 63 (F): H 8.431 8.431 7.708 0.723 RESID 64 (W): N 119.550 119.550 120.513 -0.963 RESID 64 (W): HA 5.026 5.026 5.258 -0.232 RESID 64 (W): CA 53.189 53.189 55.350 -2.161 RESID 64 (W): CB 29.883 29.883 31.109 -1.226 RESID 64 (W): H 8.914 8.914 8.583 0.331 RESID 65 (M): N 118.324 118.324 121.240 -2.916 RESID 65 (M): HA 5.156 5.156 5.195 -0.039 RESID 65 (M): CA 50.438 50.438 54.273 -3.835 RESID 65 (M): CB 32.296 32.296 35.490 -3.194 RESID 65 (M): H 9.282 9.282 8.858 0.424 RESID 66 (Q): N 119.469 119.469 119.175 0.294 RESID 66 (Q): HA 5.514 5.514 5.057 0.457 RESID 66 (Q): CA 49.965 49.965 52.912 -2.947 RESID 66 (Q): CB 28.500 28.500 28.645 -0.145 RESID 66 (Q): H 8.785 8.785 8.685 0.100 RESID 67 (P): HA 4.121 4.121 4.394 -0.273 RESID 67 (P): CA 60.866 60.866 63.708 -2.842 RESID 67 (P): CB 30.037 30.037 31.945 -1.908 RESID 68 (V): N 119.433 119.433 121.337 -1.904 RESID 68 (V): HA 3.959 3.959 3.923 0.036 RESID 68 (V): CA 57.834 57.834 61.916 -4.082 RESID 68 (V): CB 31.032 31.032 30.169 0.863 RESID 68 (V): H 8.464 8.464 7.712 0.752 RESID 69 (R): N 127.119 127.119 129.561 -2.442 RESID 69 (R): HA 4.336 4.336 4.226 0.110 RESID 69 (R): CA 51.812 51.812 56.377 -4.565 RESID 69 (R): CB 25.923 25.923 28.874 -2.951 RESID 69 (R): H 8.519 8.519 8.398 0.121 RESID 70 (S): N 115.574 115.574 114.167 1.407 RESID 70 (S): HA 4.598 4.598 4.698 -0.100 RESID 70 (S): CA 54.127 54.127 57.157 -3.030 RESID 70 (S): CB 62.189 62.189 64.330 -2.141 RESID 70 (S): H 7.955 7.955 7.654 0.301 RESID 71 (T): N 114.592 114.592 114.899 -0.307 RESID 71 (T): HA 5.244 5.244 4.301 0.943 RESID 71 (T): CA 58.147 58.147 62.175 -4.028 RESID 71 (T): CB 66.895 66.895 68.638 -1.742 RESID 71 (T): H 8.285 8.285 8.152 0.133 RESID 72 (F): N 125.101 125.101 122.728 2.373 RESID 72 (F): HA 4.941 4.941 4.358 0.583 RESID 72 (F): CA 53.135 53.135 58.483 -5.348 RESID 72 (F): CB 36.931 36.931 39.629 -2.698 RESID 72 (F): H 8.649 8.649 7.325 1.324 RESID 73 (E): N 129.014 129.014 125.608 3.406 RESID 73 (E): HA 3.551 3.551 4.001 -0.450 RESID 73 (E): CA 59.415 59.415 61.269 -1.854 RESID 73 (E): CB 33.892 33.892 27.969 5.923 RESID 73 (E): H 9.018 9.018 9.120 -0.102 RESID 74 (P): CB 29.097 29.097 31.058 -1.962 RESID 75 (D): N 116.246 116.246 118.606 -2.360 RESID 75 (D): HA 4.450 4.450 4.593 -0.143 RESID 75 (D): CA 54.550 54.550 56.138 -1.588 RESID 75 (D): CB 37.741 37.741 40.496 -2.755 RESID 75 (D): H 7.493 7.493 8.002 -0.509 RESID 76 (L): N 121.503 121.503 119.850 1.653 RESID 76 (L): HA 3.986 3.986 4.168 -0.182 RESID 76 (L): CA 54.244 54.244 57.895 -3.651 RESID 76 (L): CB 37.239 37.239 42.379 -5.140 RESID 76 (L): H 7.651 7.651 7.436 0.215 RESID 77 (D): N 120.554 120.554 118.925 1.629 RESID 77 (D): HA 4.291 4.291 4.341 -0.050 RESID 77 (D): CA 54.695 54.695 57.231 -2.536 RESID 77 (D): CB 37.194 37.194 40.994 -3.800 RESID 77 (D): H 8.117 8.117 8.286 -0.169 RESID 78 (A): N 121.953 121.953 121.569 0.384 RESID 78 (A): HA 4.143 4.143 4.090 0.053 RESID 78 (A): CA 52.370 52.370 54.574 -2.204 RESID 78 (A): CB 15.399 15.399 18.238 -2.839 RESID 78 (A): H 7.904 7.904 7.593 0.311 RESID 79 (Y): N 119.746 119.746 120.221 -0.475 RESID 79 (Y): HA 3.889 3.889 4.024 -0.135 RESID 79 (Y): CA 59.385 59.385 62.139 -2.754 RESID 79 (Y): CB 35.811 35.811 38.272 -2.461 RESID 79 (Y): H 7.422 7.422 8.156 -0.734 RESID 80 (A): N 122.107 122.107 120.566 1.541 RESID 80 (A): HA 3.770 3.770 3.941 -0.171 RESID 80 (A): CA 52.530 52.530 55.274 -2.744 RESID 80 (A): CB 15.378 15.378 18.083 -2.705 RESID 80 (A): H 8.376 8.376 8.085 0.291 RESID 81 (E): N 118.620 118.620 117.573 1.047 RESID 81 (E): HA 3.844 3.844 3.988 -0.144 RESID 81 (E): CA 56.713 56.713 59.084 -2.371 RESID 81 (E): CB 26.879 26.879 29.527 -2.648 RESID 81 (E): H 8.149 8.149 7.582 0.567 RESID 82 (R): N 120.032 120.032 118.231 1.801 RESID 82 (R): HA 3.748 3.748 4.144 -0.396 RESID 82 (R): CA 56.787 56.787 58.225 -1.438 RESID 82 (R): CB 25.153 25.153 30.744 -5.591 RESID 82 (R): H 7.535 7.535 7.577 -0.042 RESID 83 (A): N 122.089 122.089 121.339 0.750 RESID 83 (A): HA 3.708 3.708 3.895 -0.187 RESID 83 (A): CA 52.325 52.325 54.844 -2.519 RESID 83 (A): CB 15.669 15.669 18.499 -2.830 RESID 83 (A): H 8.467 8.467 8.298 0.169 RESID 84 (A): N 118.529 118.529 118.239 0.290 RESID 84 (A): HA 4.242 4.242 4.383 -0.141 RESID 84 (A): CA 49.989 49.989 52.612 -2.623 RESID 84 (A): CB 15.181 15.181 17.840 -2.659 RESID 84 (A): H 7.517 7.517 8.106 -0.589 RESID 85 (R): N 117.478 117.478 117.544 -0.066 RESID 85 (R): HA 3.987 3.987 4.488 -0.501 RESID 85 (R): CA 55.691 55.691 57.682 -1.991 RESID 85 (R): CB 27.586 27.586 31.032 -3.446 RESID 85 (R): H 7.278 7.278 8.035 -0.757 RESID 86 (I): N 118.079 118.079 119.614 -1.535 RESID 86 (I): HA 3.747 3.747 4.165 -0.418 RESID 86 (I): CA 60.531 60.531 62.069 -1.538 RESID 86 (I): CB 36.213 36.213 39.634 -3.421 RESID 86 (I): H 7.286 7.286 7.590 -0.304 RESID 87 (D): N 117.833 117.833 121.438 -3.605 RESID 87 (D): HA 4.980 4.980 4.768 0.212 RESID 87 (D): CA 47.642 47.642 53.735 -6.093 RESID 87 (D): CB 39.176 39.176 41.608 -2.432 RESID 87 (D): H 7.973 7.973 7.638 0.335 RESID 88 (P): HA 4.641 4.641 4.398 0.243 RESID 88 (P): CA 60.549 60.549 64.167 -3.618 RESID 88 (P): CB 29.559 29.559 32.408 -2.849 RESID 89 (D): N 120.189 120.189 118.436 1.753 RESID 89 (D): HA 4.686 4.686 4.855 -0.169 RESID 89 (D): CB 39.373 39.373 41.718 -2.345 RESID 89 (D): H 7.960 7.960 8.584 -0.624 RESID 90 (I): N 120.372 120.372 121.159 -0.787 RESID 90 (I): HA 4.555 4.555 4.549 0.006 RESID 90 (I): CA 60.022 60.022 60.190 -0.168 RESID 90 (I): CB 38.198 38.198 39.952 -1.754 RESID 90 (I): H 7.234 7.234 8.191 -0.957 RESID 91 (W): N 122.596 122.596 125.253 -2.657 RESID 91 (W): HA 4.889 4.889 5.079 -0.190 RESID 91 (W): CA 52.667 52.667 56.133 -3.466 RESID 91 (W): CB 28.630 28.630 32.015 -3.385 RESID 91 (W): H 9.295 9.295 8.871 0.424 RESID 92 (V): N 118.958 118.958 120.648 -1.690 RESID 92 (V): HA 5.148 5.148 4.959 0.189 RESID 92 (V): CA 59.397 59.397 61.587 -2.189 RESID 92 (V): CB 31.825 31.825 34.024 -2.199 RESID 92 (V): H 9.040 9.040 8.416 0.624 RESID 93 (V): N 129.129 129.129 128.296 0.833 RESID 93 (V): HA 4.769 4.769 4.907 -0.138 RESID 93 (V): CA 57.315 57.315 60.790 -3.475 RESID 93 (V): CB 32.548 32.548 35.271 -2.723 RESID 93 (V): H 9.201 9.201 9.263 -0.062 RESID 94 (E): N 126.192 126.192 126.952 -0.760 RESID 94 (E): HA 5.412 5.412 5.331 0.081 RESID 94 (E): CA 51.764 51.764 54.697 -2.933 RESID 94 (E): CB 29.584 29.584 32.709 -3.124 RESID 94 (E): H 9.161 9.161 8.680 0.481 RESID 95 (I): N 125.285 125.285 125.665 -0.380 RESID 95 (I): HA 4.771 4.771 4.537 0.234 RESID 95 (I): CA 57.319 57.319 58.804 -1.485 RESID 95 (I): CB 38.475 38.475 38.583 -0.108 RESID 95 (I): H 9.347 9.347 8.949 0.398 RESID 96 (E): N 128.539 128.539 128.508 0.031 RESID 96 (E): HA 5.155 5.155 4.842 0.313 RESID 96 (E): CA 52.551 52.551 55.786 -3.235 RESID 96 (E): CB 29.061 29.061 30.475 -1.414 RESID 96 (E): H 9.390 9.390 8.870 0.520 RESID 97 (D): N 123.516 123.516 124.319 -0.803 RESID 97 (D): HA 5.319 5.319 5.042 0.277 RESID 97 (D): CA 50.769 50.769 51.756 -0.987 RESID 97 (D): CB 45.837 45.837 43.905 1.932 RESID 97 (D): H 8.582 8.582 8.275 0.307 RESID 98 (R): N 127.597 127.597 123.600 3.997 RESID 98 (R): HA 4.071 4.071 4.142 -0.071 RESID 98 (R): CA 56.486 56.486 58.939 -2.453 RESID 98 (R): CB 27.570 27.570 30.112 -2.542 RESID 98 (R): H 8.914 8.914 8.811 0.103 RESID 99 (D): N 115.196 115.196 117.234 -2.038 RESID 99 (D): HA 4.978 4.978 4.594 0.384 RESID 99 (D): CA 51.008 51.008 53.694 -2.686 RESID 99 (D): CB 39.782 39.782 40.595 -0.813 RESID 99 (D): H 7.379 7.379 7.965 -0.586 RESID 100 (G): N 106.976 106.976 107.613 -0.637 RESID 100 (G): CA 44.633 44.633 45.713 -1.080 RESID 100 (G): H 7.481 7.481 7.488 -0.007 RESID 101 (R): N 120.072 120.072 118.807 1.265 RESID 101 (R): HA 3.442 3.442 3.832 -0.390 RESID 101 (R): CA 54.187 54.187 56.342 -2.155 RESID 101 (R): CB 27.859 27.859 30.509 -2.650 RESID 101 (R): H 8.798 8.798 7.979 0.819 RESID 102 (H): N 112.990 112.990 119.778 -6.788 RESID 102 (H): HA 4.353 4.353 4.567 -0.214 RESID 102 (H): CA 51.683 51.683 55.909 -4.226 RESID 102 (H): CB 29.524 29.524 29.502 0.022 RESID 102 (H): H 5.928 5.928 7.927 -1.999 RESID 103 (F): N 106.623 106.623 114.968 -8.345 RESID 103 (F): HA 3.393 3.393 4.033 -0.640 RESID 103 (F): CA 57.875 57.875 59.650 -1.775 RESID 103 (F): CB 33.351 33.351 36.825 -3.474 RESID 103 (F): H 6.660 6.660 7.793 -1.133 RESID 104 (L): N 123.743 123.743 119.401 4.342 RESID 104 (L): HA 4.248 4.248 4.191 0.057 RESID 104 (L): CA 52.850 52.850 56.198 -3.348 RESID 104 (L): CB 38.257 38.257 41.889 -3.631 RESID 104 (L): H 10.737 10.737 7.404 3.333 RESID 105 (T): N 113.822 113.822 109.513 4.309 RESID 105 (T): HA 4.313 4.313 4.464 -0.151 RESID 105 (T): CA 59.658 59.658 61.760 -2.102 RESID 105 (T): CB 66.210 66.210 68.970 -2.760 RESID 105 (T): H 9.213 9.213 8.432 0.781 RESID 106 (E): N 123.871 123.871 121.507 2.364 RESID 106 (E): HA 4.613 4.613 4.788 -0.175 RESID 106 (E): CB 24.135 24.135 31.049 -6.914 RESID 106 (E): H 7.734 7.734 7.909 -0.175 RESID 107 (P): HA 4.264 4.264 4.353 -0.089 RESID 107 (P): CA 61.464 61.464 63.314 -1.850 RESID 107 (P): CB 29.803 29.803 32.249 -2.446 RESID 108 (V): N 120.628 120.628 119.072 1.556 RESID 108 (V): CA 57.808 57.808 60.969 -3.161 RESID 108 (V): CB 32.190 32.190 34.231 -2.041 RESID 108 (V): H 8.137 8.137 8.198 -0.061 RESID 109 (E): N 128.850 128.850 127.803 1.047 RESID 109 (E): HA 4.439 4.439 4.619 -0.180 RESID 109 (E): CA 53.908 53.908 55.871 -1.963 RESID 109 (E): CB 28.447 28.447 30.812 -2.365 RESID 109 (E): H 9.095 9.095 8.632 0.463 N HA C CA CB H RESID 3 (L): -0.729 -0.444 ----- -2.667 -2.095 -0.152 RESID 4 (L): -1.236 0.125 ----- -3.006 -1.606 0.247 RESID 5 (S): 5.402 0.304 ----- -0.428 -4.222 0.836 RESID 6 (T): 1.363 -0.347 ----- -2.574 -2.860 -0.819 RESID 7 (D): -0.716 -0.258 ----- -2.246 -4.078 1.356 RESID 8 (I): 3.929 0.031 ----- -2.436 -1.414 0.777 RESID 9 (W): 5.848 -0.552 ----- 0.255 -1.829 0.994 RESID 10 (V): 0.245 -0.436 ----- -2.743 -1.995 1.465 RESID 11 (A): 0.341 -0.323 ----- -1.884 -2.867 -0.416 RESID 12 (A): -1.683 -0.407 ----- -1.452 -4.361 0.049 RESID 13 (L): 0.497 -0.519 ----- -2.400 -3.466 -0.942 RESID 14 (I): -0.916 -0.449 ----- -2.755 -1.837 -0.402 RESID 15 (R): -1.526 0.023 ----- -3.874 -2.502 -0.705 RESID 16 (R): -0.739 -0.305 ----- -1.620 -1.894 -0.692 RESID 17 (A): 0.571 1.118 ----- 8.166 -1.965 -0.300 RESID 18 (E): -1.657 -0.230 ----- -2.207 -2.760 0.214 RESID 19 (L): 2.180 -0.025 ----- -2.614 -2.429 -0.129 RESID 20 (G): 1.816 ----- ----- -2.856 ----- -0.207 RESID 21 (G): -0.202 ----- ----- -1.963 ----- 0.145 RESID 22 (A): 1.085 0.229 ----- -3.644 -1.304 0.376 RESID 23 (F): -5.724 0.310 ----- -4.328 -1.558 0.076 RESID 24 (A): -0.537 -0.102 ----- -3.124 -1.249 0.656 RESID 25 (T): 0.386 0.025 ----- -3.834 -1.574 0.710 RESID 26 (V): 1.355 -0.396 ----- -1.338 -3.734 0.238 RESID 27 (A): 3.304 -0.034 ----- -2.361 -3.161 -0.287 RESID 28 (R): -1.140 -0.206 ----- -2.000 -1.599 0.573 RESID 29 (K): 2.124 -0.016 ----- -2.392 -2.611 0.231 RESID 30 (G): ----- ----- ----- -2.870 ----- ----- RESID 31 (D): -0.809 -0.322 ----- -1.333 -2.776 0.262 RESID 32 (A): 6.075 -0.065 ----- -1.378 -2.250 0.378 RESID 33 (R): -1.700 0.068 ----- -1.972 -3.801 -0.965 RESID 34 (A): 0.467 0.123 ----- -2.468 -1.695 -0.175 RESID 35 (G): -0.502 ----- ----- 0.206 ----- 0.193 RESID 36 (A): -1.480 -0.327 ----- -2.886 -3.311 0.735 RESID 37 (V): -2.220 -0.144 ----- ----- -1.783 -0.393 RESID 38 (L): -0.330 0.323 ----- -2.590 -2.711 0.132 RESID 39 (V): -0.907 -0.071 ----- -1.956 0.074 -0.410 RESID 40 (K): 0.669 0.545 ----- -6.918 -3.284 0.531 RESID 41 (A): 2.683 -0.257 ----- 1.853 -5.317 0.484 RESID 42 (V): 5.331 -0.365 ----- -0.814 -2.610 0.838 RESID 43 (D): -2.465 -0.056 ----- -5.037 -1.120 -0.108 RESID 44 (R): -0.948 0.059 ----- -2.557 -1.620 -0.200 RESID 45 (R): 0.400 -0.018 ----- -2.061 -2.004 0.598 RESID 46 (E): -0.560 -0.087 ----- -3.068 -1.897 -0.512 RESID 47 (G): 0.022 ----- ----- -1.119 ----- -0.331 RESID 48 (T): -2.518 0.503 ----- -4.935 -0.029 -0.040 RESID 49 (A): -2.776 0.066 ----- -3.110 -1.424 0.086 RESID 50 (R): -4.488 -0.025 ----- -2.215 -0.964 -0.625 RESID 51 (L): 1.003 0.937 ----- -3.485 -1.064 -0.199 RESID 52 (F): 1.882 -0.211 ----- -1.674 -1.652 0.555 RESID 53 (S): 0.089 -0.206 ----- -2.340 -2.047 0.480 RESID 54 (E): -1.578 -0.385 ----- -3.152 2.465 0.344 RESID 55 (A): 2.757 -0.118 ----- -3.089 -1.200 1.139 RESID 56 (T): -2.195 -0.239 ----- -2.269 -2.835 -0.206 RESID 57 (R): -0.042 0.043 ----- -3.526 -1.201 0.014 RESID 58 (G): 1.264 ----- ----- -1.389 ----- -0.019 RESID 59 (D): 0.713 -0.209 ----- -2.681 -3.467 0.439 RESID 60 (G): 0.204 ----- ----- -2.268 ----- 0.349 RESID 61 (E): 0.918 -0.077 ----- -2.205 -1.938 -0.439 RESID 62 (R): -2.228 0.147 ----- -3.502 -2.181 -0.151 RESID 63 (F): 0.333 0.224 ----- -2.915 -1.291 0.723 RESID 64 (W): -0.963 -0.232 ----- -2.161 -1.226 0.331 RESID 65 (M): -2.916 -0.039 ----- -3.835 -3.194 0.424 RESID 66 (Q): 0.294 0.457 ----- -2.947 -0.145 0.100 RESID 67 (P): ----- -0.273 ----- -2.842 -1.908 ----- RESID 68 (V): -1.904 0.036 ----- -4.082 0.863 0.752 RESID 69 (R): -2.442 0.110 ----- -4.565 -2.951 0.121 RESID 70 (S): 1.407 -0.100 ----- -3.030 -2.141 0.301 RESID 71 (T): -0.307 0.943 ----- -4.028 -1.742 0.133 RESID 72 (F): 2.373 0.583 ----- -5.348 -2.698 1.324 RESID 73 (E): 3.406 -0.450 ----- -1.854 5.923 -0.102 RESID 74 (P): ----- ----- ----- ----- -1.962 ----- RESID 75 (D): -2.360 -0.143 ----- -1.588 -2.755 -0.509 RESID 76 (L): 1.653 -0.182 ----- -3.651 -5.140 0.215 RESID 77 (D): 1.629 -0.050 ----- -2.536 -3.800 -0.169 RESID 78 (A): 0.384 0.053 ----- -2.204 -2.839 0.311 RESID 79 (Y): -0.475 -0.135 ----- -2.754 -2.461 -0.734 RESID 80 (A): 1.541 -0.171 ----- -2.744 -2.705 0.291 RESID 81 (E): 1.047 -0.144 ----- -2.371 -2.648 0.567 RESID 82 (R): 1.801 -0.396 ----- -1.438 -5.591 -0.042 RESID 83 (A): 0.750 -0.187 ----- -2.519 -2.830 0.169 RESID 84 (A): 0.290 -0.141 ----- -2.623 -2.659 -0.589 RESID 85 (R): -0.066 -0.501 ----- -1.991 -3.446 -0.757 RESID 86 (I): -1.535 -0.418 ----- -1.538 -3.421 -0.304 RESID 87 (D): -3.605 0.212 ----- -6.093 -2.432 0.335 RESID 88 (P): ----- 0.243 ----- -3.618 -2.849 ----- RESID 89 (D): 1.753 -0.169 ----- ----- -2.345 -0.624 RESID 90 (I): -0.787 0.006 ----- -0.168 -1.754 -0.957 RESID 91 (W): -2.657 -0.190 ----- -3.466 -3.385 0.424 RESID 92 (V): -1.690 0.189 ----- -2.189 -2.199 0.624 RESID 93 (V): 0.833 -0.138 ----- -3.475 -2.723 -0.062 RESID 94 (E): -0.760 0.081 ----- -2.933 -3.124 0.481 RESID 95 (I): -0.380 0.234 ----- -1.485 -0.108 0.398 RESID 96 (E): 0.031 0.313 ----- -3.235 -1.414 0.520 RESID 97 (D): -0.803 0.277 ----- -0.987 1.932 0.307 RESID 98 (R): 3.997 -0.071 ----- -2.453 -2.542 0.103 RESID 99 (D): -2.038 0.384 ----- -2.686 -0.813 -0.586 RESID 100 (G): -0.637 ----- ----- -1.080 ----- -0.007 RESID 101 (R): 1.265 -0.390 ----- -2.155 -2.650 0.819 RESID 102 (H): -6.788 -0.214 ----- -4.226 0.022 -1.999 RESID 103 (F): -8.345 -0.640 ----- -1.775 -3.474 -1.133 RESID 104 (L): 4.342 0.057 ----- -3.348 -3.631 3.333 RESID 105 (T): 4.309 -0.151 ----- -2.102 -2.760 0.781 RESID 106 (E): 2.364 -0.175 ----- ----- -6.914 -0.175 RESID 107 (P): ----- -0.089 ----- -1.850 -2.446 ----- RESID 108 (V): 1.556 ----- ----- -3.161 -2.041 -0.061 RESID 109 (E): 1.047 -0.180 ----- -1.963 -2.365 0.463 DATA CS_STAT_INFO N RMS: 2.387 ppm Count: 102 Average Difference: -0.072 +/- 2.397 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 98 Average Difference: 0.054 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.936 ppm Count: 104 Average Difference: 2.453 +/- 1.622 ppm DATA CS_STAT_INFO CB RMS: 2.729 ppm Count: 100 Average Difference: 2.216 +/- 1.601 ppm DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 102 Average Difference: -0.120 +/- 0.655 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.380 4.380 4.607 -0.227 RESID 2 (M): CA 52.819 52.819 55.117 -2.298 RESID 2 (M): CB 30.830 30.830 33.226 -2.396 RESID 3 (L): N 123.960 123.960 123.991 -0.031 RESID 3 (L): HA 4.290 4.290 4.671 -0.381 RESID 3 (L): CA 52.670 52.670 55.006 -2.336 RESID 3 (L): CB 39.928 39.928 42.264 -2.336 RESID 3 (L): H 8.399 8.399 8.373 0.026 RESID 4 (L): N 123.372 123.372 125.120 -1.748 RESID 4 (L): HA 4.457 4.457 4.487 -0.030 RESID 4 (L): CA 51.647 51.647 53.657 -2.010 RESID 4 (L): CB 41.002 41.002 42.895 -1.893 RESID 4 (L): H 8.134 8.134 8.167 -0.033 RESID 5 (S): N 117.439 117.439 112.700 4.739 RESID 5 (S): HA 4.628 4.628 4.343 0.285 RESID 5 (S): CA 56.192 56.192 56.539 -0.347 RESID 5 (S): CB 61.291 61.291 65.783 -4.492 RESID 5 (S): H 8.075 8.075 7.452 0.623 RESID 6 (T): N 121.297 121.297 119.600 1.697 RESID 6 (T): HA 3.713 3.713 4.141 -0.428 RESID 6 (T): CA 64.981 64.981 66.648 -1.667 RESID 6 (T): CB 65.860 65.860 68.383 -2.523 RESID 6 (T): H 7.681 7.681 8.297 -0.616 RESID 7 (D): N 119.550 119.550 120.334 -0.784 RESID 7 (D): HA 3.742 3.742 3.833 -0.091 RESID 7 (D): CA 54.997 54.997 57.152 -2.155 RESID 7 (D): CB 36.792 36.792 40.777 -3.985 RESID 7 (D): H 9.044 9.044 7.826 1.218 RESID 8 (I): N 123.495 123.495 119.694 3.801 RESID 8 (I): HA 3.721 3.721 3.672 0.049 RESID 8 (I): CA 60.975 60.975 63.720 -2.745 RESID 8 (I): CB 35.127 35.127 36.691 -1.564 RESID 8 (I): H 7.749 7.749 6.968 0.781 RESID 9 (W): N 124.446 124.446 118.855 5.591 RESID 9 (W): HA 3.844 3.844 4.349 -0.505 RESID 9 (W): CA 60.136 60.136 60.437 -0.301 RESID 9 (W): CB 26.975 26.975 28.493 -1.518 RESID 9 (W): H 8.232 8.232 7.448 0.784 RESID 10 (V): N 121.207 121.207 120.399 0.808 RESID 10 (V): HA 3.165 3.165 3.627 -0.462 RESID 10 (V): CA 64.235 64.235 66.803 -2.568 RESID 10 (V): CB 29.016 29.016 30.853 -1.837 RESID 10 (V): H 9.240 9.240 8.101 1.139 RESID 11 (A): N 120.679 120.679 120.935 -0.256 RESID 11 (A): HA 3.849 3.849 3.993 -0.144 RESID 11 (A): CA 52.479 52.479 54.838 -2.359 RESID 11 (A): CB 15.145 15.145 18.187 -3.042 RESID 11 (A): H 7.718 7.718 8.275 -0.557 RESID 12 (A): N 120.217 120.217 121.600 -1.383 RESID 12 (A): HA 3.905 3.905 4.276 -0.371 RESID 12 (A): CA 51.996 51.996 54.361 -2.365 RESID 12 (A): CB 14.939 14.939 18.772 -3.833 RESID 12 (A): H 7.642 7.642 7.404 0.238 RESID 13 (L): N 122.821 122.821 120.635 2.186 RESID 13 (L): HA 3.545 3.545 4.120 -0.575 RESID 13 (L): CA 55.541 55.541 57.888 -2.347 RESID 13 (L): CB 38.449 38.449 41.572 -3.123 RESID 13 (L): H 7.320 7.320 8.235 -0.915 RESID 14 (I): N 117.258 117.258 119.062 -1.804 RESID 14 (I): HA 3.052 3.052 3.554 -0.502 RESID 14 (I): CA 62.205 62.205 64.135 -1.931 RESID 14 (I): CB 34.777 34.777 36.448 -1.671 RESID 14 (I): H 8.105 8.105 8.391 -0.286 RESID 15 (R): N 117.921 117.921 120.295 -2.374 RESID 15 (R): HA 3.960 3.960 3.823 0.137 RESID 15 (R): CA 56.068 56.068 59.984 -3.916 RESID 15 (R): CB 27.302 27.302 30.058 -2.756 RESID 15 (R): H 7.574 7.574 7.677 -0.103 RESID 16 (R): N 118.635 118.635 118.646 -0.011 RESID 16 (R): HA 3.701 3.701 4.033 -0.332 RESID 16 (R): CA 57.654 57.654 58.962 -1.308 RESID 16 (R): CB 28.131 28.131 30.081 -1.950 RESID 16 (R): H 7.832 7.832 8.287 -0.455 RESID 17 (A): N 122.335 122.335 121.609 0.726 RESID 17 (A): HA 3.052 3.052 2.853 0.199 RESID 17 (A): CA 62.360 62.360 54.380 7.980 RESID 17 (A): CB 15.553 15.553 17.739 -2.186 RESID 17 (A): H 7.856 7.856 8.050 -0.194 RESID 18 (E): N 118.223 118.223 119.725 -1.502 RESID 18 (E): HA 3.991 3.991 4.253 -0.262 RESID 18 (E): CA 56.489 56.489 58.602 -2.113 RESID 18 (E): CB 26.786 26.786 29.602 -2.816 RESID 18 (E): H 8.303 8.303 7.875 0.428 RESID 19 (L): N 122.454 122.454 120.622 1.832 RESID 19 (L): HA 4.004 4.004 4.166 -0.162 RESID 19 (L): CA 54.857 54.857 57.231 -2.374 RESID 19 (L): CB 39.115 39.115 42.133 -3.018 RESID 19 (L): H 8.402 8.402 8.112 0.290 RESID 20 (G): N 105.446 105.446 104.195 1.251 RESID 20 (G): CA 42.743 42.743 44.666 -1.923 RESID 20 (G): H 7.468 7.468 7.443 0.025 RESID 21 (G): N 107.714 107.714 108.680 -0.966 RESID 21 (G): CA 42.627 42.627 44.953 -2.326 RESID 21 (G): H 7.754 7.754 7.542 0.212 RESID 22 (A): N 123.725 123.725 120.440 3.285 RESID 22 (A): HA 4.664 4.664 4.682 -0.018 RESID 22 (A): CA 48.238 48.238 50.464 -2.226 RESID 22 (A): CB 19.283 19.283 21.564 -2.281 RESID 22 (A): H 8.012 8.012 7.445 0.567 RESID 23 (F): N 117.564 117.564 119.254 -1.690 RESID 23 (F): HA 4.839 4.839 4.689 0.150 RESID 23 (F): CA 53.762 53.762 57.698 -3.936 RESID 23 (F): CB 38.656 38.656 42.136 -3.480 RESID 23 (F): H 8.128 8.128 8.470 -0.342 RESID 24 (A): N 128.638 128.638 126.642 1.996 RESID 24 (A): HA 5.452 5.452 5.180 0.272 RESID 24 (A): CA 47.511 47.511 51.191 -3.680 RESID 24 (A): CB 21.378 21.378 22.296 -0.918 RESID 24 (A): H 8.542 8.542 7.697 0.845 RESID 25 (T): N 115.207 115.207 111.941 3.266 RESID 25 (T): HA 4.394 4.394 4.341 0.053 RESID 25 (T): CA 57.830 57.830 61.927 -4.097 RESID 25 (T): CB 69.095 69.095 70.488 -1.393 RESID 25 (T): H 9.003 9.003 8.476 0.527 RESID 26 (V): N 125.712 125.712 123.402 2.310 RESID 26 (V): HA 4.182 4.182 4.839 -0.657 RESID 26 (V): CA 60.486 60.486 60.190 0.296 RESID 26 (V): CB 28.548 28.548 32.158 -3.610 RESID 26 (V): H 8.739 8.739 8.472 0.267 RESID 27 (A): N 134.206 134.206 129.514 4.692 RESID 27 (A): HA 4.245 4.245 4.225 0.020 RESID 27 (A): CA 50.742 50.742 53.517 -2.775 RESID 27 (A): CB 16.531 16.531 19.239 -2.708 RESID 27 (A): H 8.412 8.412 8.551 -0.139 RESID 28 (R): N 117.751 117.751 118.537 -0.786 RESID 28 (R): HA 4.208 4.208 4.440 -0.232 RESID 28 (R): CA 53.658 53.658 55.953 -2.295 RESID 28 (R): CB 31.000 31.000 33.394 -2.394 RESID 28 (R): H 8.090 8.090 7.494 0.596 RESID 29 (K): N 128.417 128.417 126.023 2.394 RESID 29 (K): HA 3.109 3.109 3.148 -0.039 RESID 29 (K): CA 52.792 52.792 53.867 -1.075 RESID 29 (K): CB 30.289 30.289 33.390 -3.101 RESID 29 (K): H 8.536 8.536 8.384 0.152 RESID 30 (G): CA 40.858 40.858 43.532 -2.674 RESID 31 (D): N 120.477 120.477 120.074 0.403 RESID 31 (D): HA 4.504 4.504 4.544 -0.040 RESID 31 (D): CA 52.637 52.637 54.741 -2.104 RESID 31 (D): CB 40.350 40.350 42.372 -2.022 RESID 31 (D): H 8.445 8.445 8.197 0.248 RESID 32 (A): N 133.865 133.865 130.551 3.314 RESID 32 (A): HA 4.369 4.369 4.438 -0.069 RESID 32 (A): CA 53.287 53.287 55.036 -1.749 RESID 32 (A): CB 17.055 17.055 19.243 -2.188 RESID 32 (A): H 9.236 9.236 8.916 0.320 RESID 33 (R): N 113.991 113.991 118.492 -4.501 RESID 33 (R): HA 4.414 4.414 4.158 0.256 RESID 33 (R): CA 55.785 55.785 58.801 -3.016 RESID 33 (R): CB 28.183 28.183 30.623 -2.440 RESID 33 (R): H 7.913 7.913 8.771 -0.858 RESID 34 (A): N 120.593 120.593 118.262 2.331 RESID 34 (A): HA 4.674 4.674 4.706 -0.032 RESID 34 (A): CA 48.536 48.536 50.965 -2.429 RESID 34 (A): CB 17.814 17.814 20.122 -2.308 RESID 34 (A): H 8.306 8.306 8.526 -0.220 RESID 35 (G): N 107.349 107.349 109.259 -1.910 RESID 35 (G): CA 44.450 44.450 45.383 -0.933 RESID 35 (G): H 7.715 7.715 7.728 -0.013 RESID 36 (A): N 127.073 127.073 127.817 -0.744 RESID 36 (A): HA 4.358 4.358 4.853 -0.495 RESID 36 (A): CA 49.141 49.141 52.412 -3.271 RESID 36 (A): CB 16.967 16.967 20.278 -3.311 RESID 36 (A): H 8.935 8.935 8.045 0.890 RESID 37 (V): N 116.903 116.903 118.950 -2.047 RESID 37 (V): HA 4.749 4.749 5.150 -0.401 RESID 37 (V): CB 33.582 33.582 35.885 -2.303 RESID 37 (V): H 7.830 7.830 8.281 -0.451 RESID 38 (L): N 126.366 126.366 128.268 -1.902 RESID 38 (L): HA 5.531 5.531 5.148 0.383 RESID 38 (L): CA 50.875 50.875 52.974 -2.099 RESID 38 (L): CB 41.970 41.970 42.783 -0.813 RESID 38 (L): H 8.926 8.926 8.927 -0.001 RESID 39 (V): N 121.843 121.843 123.056 -1.213 RESID 39 (V): HA 4.879 4.879 4.667 0.212 RESID 39 (V): CA 58.343 58.343 60.538 -2.195 RESID 39 (V): CB 32.192 32.192 31.377 0.815 RESID 39 (V): H 8.819 8.819 8.969 -0.150 RESID 40 (K): N 129.592 129.592 128.694 0.898 RESID 40 (K): HA 5.279 5.279 4.371 0.908 RESID 40 (K): CA 47.991 47.991 55.275 -7.284 RESID 40 (K): CB 31.682 31.682 33.793 -2.111 RESID 40 (K): H 9.438 9.438 8.050 1.388 RESID 41 (A): N 131.659 131.659 130.275 1.384 RESID 41 (A): HA 5.249 5.249 4.908 0.341 RESID 41 (A): CA 51.816 51.816 50.309 1.507 RESID 41 (A): CB 17.645 17.645 21.255 -3.610 RESID 41 (A): H 9.349 9.349 8.071 1.278 RESID 42 (V): N 127.668 127.668 122.964 4.704 RESID 42 (V): HA 4.269 4.269 3.954 0.315 RESID 42 (V): CA 59.621 59.621 63.226 -3.605 RESID 42 (V): CB 31.878 31.878 33.751 -1.873 RESID 42 (V): H 9.517 9.517 7.973 1.544 RESID 43 (D): N 127.524 127.524 124.166 3.358 RESID 43 (D): HA 4.886 4.886 5.115 -0.229 RESID 43 (D): CA 49.630 49.630 52.837 -3.207 RESID 43 (D): CB 38.527 38.527 42.897 -4.370 RESID 43 (D): H 8.821 8.821 8.231 0.590 RESID 44 (R): N 123.676 123.676 122.262 1.414 RESID 44 (R): HA 4.095 4.095 4.648 -0.553 RESID 44 (R): CA 54.671 54.671 54.438 0.233 RESID 44 (R): CB 28.094 28.094 30.287 -2.193 RESID 44 (R): H 8.435 8.435 8.590 -0.155 RESID 45 (R): N 120.486 120.486 119.076 1.410 RESID 45 (R): HA 4.131 4.131 4.470 -0.339 RESID 45 (R): CA 56.607 56.607 57.820 -1.213 RESID 45 (R): CB 28.064 28.064 31.569 -3.505 RESID 45 (R): H 8.551 8.551 8.893 -0.342 RESID 46 (E): N 116.189 116.189 117.849 -1.660 RESID 46 (E): HA 4.253 4.253 4.374 -0.121 RESID 46 (E): CA 53.438 53.438 56.768 -3.330 RESID 46 (E): CB 28.616 28.616 30.626 -2.010 RESID 46 (E): H 7.918 7.918 8.695 -0.777 RESID 47 (G): N 108.218 108.218 108.359 -0.141 RESID 47 (G): CA 43.970 43.970 45.010 -1.040 RESID 47 (G): H 8.159 8.159 8.661 -0.502 RESID 48 (T): N 109.683 109.683 113.176 -3.493 RESID 48 (T): HA 4.639 4.639 4.452 0.187 RESID 48 (T): CA 57.215 57.215 60.437 -3.222 RESID 48 (T): CB 69.275 69.275 70.034 -0.759 RESID 48 (T): H 7.485 7.485 7.412 0.073 RESID 49 (A): N 122.571 122.571 121.965 0.606 RESID 49 (A): HA 5.156 5.156 4.660 0.496 RESID 49 (A): CA 48.011 48.011 51.616 -3.605 RESID 49 (A): CB 21.004 21.004 21.886 -0.882 RESID 49 (A): H 8.530 8.530 8.314 0.216 RESID 50 (R): N 115.654 115.654 119.686 -4.032 RESID 50 (R): HA 4.640 4.640 4.639 0.001 RESID 50 (R): CA 51.506 51.506 54.647 -3.141 RESID 50 (R): CB 33.832 33.832 34.163 -0.331 RESID 50 (R): H 8.168 8.168 8.440 -0.272 RESID 51 (L): N 122.400 122.400 119.708 2.692 RESID 51 (L): HA 5.274 5.274 4.265 1.009 RESID 51 (L): CA 50.376 50.376 53.976 -3.600 RESID 51 (L): CB 44.159 44.159 46.240 -2.081 RESID 51 (L): H 8.213 8.213 8.181 0.032 RESID 52 (F): N 124.579 124.579 119.111 5.468 RESID 52 (F): HA 5.550 5.550 5.438 0.112 RESID 52 (F): CA 53.674 53.674 56.067 -2.393 RESID 52 (F): CB 40.619 40.619 43.072 -2.453 RESID 52 (F): H 9.546 9.546 8.210 1.336 RESID 53 (S): N 115.953 115.953 115.637 0.316 RESID 53 (S): HA 5.267 5.267 5.724 -0.457 RESID 53 (S): CA 53.513 53.513 56.485 -2.972 RESID 53 (S): CB 64.255 64.255 66.668 -2.413 RESID 53 (S): H 9.727 9.727 8.581 1.146 RESID 54 (E): N 124.987 124.987 123.092 1.895 RESID 54 (E): HA 3.608 3.608 4.159 -0.551 RESID 54 (E): CA 53.317 53.317 55.939 -2.622 RESID 54 (E): CB 32.677 32.677 29.888 2.789 RESID 54 (E): H 8.431 8.431 8.115 0.316 RESID 55 (A): N 127.789 127.789 124.515 3.274 RESID 55 (A): HA 4.260 4.260 4.380 -0.120 RESID 55 (A): CA 48.005 48.005 51.062 -3.057 RESID 55 (A): CB 19.682 19.682 21.166 -1.484 RESID 55 (A): H 8.430 8.430 8.002 0.428 RESID 56 (T): N 111.341 111.341 114.656 -3.315 RESID 56 (T): HA 5.038 5.038 5.224 -0.186 RESID 56 (T): CA 58.078 58.078 60.837 -2.759 RESID 56 (T): CB 68.505 68.505 71.106 -2.601 RESID 56 (T): H 7.923 7.923 8.137 -0.214 RESID 57 (R): N 124.295 124.295 124.496 -0.201 RESID 57 (R): HA 4.587 4.587 4.626 -0.039 RESID 57 (R): CA 52.325 52.325 55.344 -3.019 RESID 57 (R): CB 29.667 29.667 30.998 -1.331 RESID 57 (R): H 9.054 9.054 8.916 0.138 RESID 58 (G): N 109.220 109.220 106.857 2.363 RESID 58 (G): CA 44.596 44.596 45.968 -1.372 RESID 58 (G): H 8.706 8.706 8.792 -0.086 RESID 59 (D): N 120.555 120.555 119.814 0.741 RESID 59 (D): HA 4.586 4.586 4.734 -0.148 RESID 59 (D): CA 50.369 50.369 53.534 -3.165 RESID 59 (D): CB 37.397 37.397 41.369 -3.972 RESID 59 (D): H 8.194 8.194 7.569 0.625 RESID 60 (G): N 107.833 107.833 109.383 -1.550 RESID 60 (G): CA 42.913 42.913 45.294 -2.381 RESID 60 (G): H 7.999 7.999 8.057 -0.058 RESID 61 (E): N 121.205 121.205 120.013 1.192 RESID 61 (E): HA 4.186 4.186 4.283 -0.097 RESID 61 (E): CA 53.994 53.994 55.565 -1.571 RESID 61 (E): CB 27.931 27.931 30.212 -2.280 RESID 61 (E): H 7.910 7.910 8.241 -0.331 RESID 62 (R): N 125.261 125.261 127.299 -2.038 RESID 62 (R): HA 4.812 4.812 5.133 -0.321 RESID 62 (R): CA 52.887 52.887 55.986 -3.099 RESID 62 (R): CB 28.918 28.918 31.486 -2.568 RESID 62 (R): H 8.219 8.219 8.521 -0.302 RESID 63 (F): N 120.777 120.777 119.933 0.844 RESID 63 (F): HA 4.879 4.879 4.605 0.274 RESID 63 (F): CA 52.800 52.800 55.191 -2.391 RESID 63 (F): CB 39.163 39.163 41.033 -1.870 RESID 63 (F): H 8.431 8.431 8.639 -0.208 RESID 64 (W): N 119.550 119.550 120.062 -0.512 RESID 64 (W): HA 5.026 5.026 5.226 -0.200 RESID 64 (W): CA 53.189 53.189 55.628 -2.439 RESID 64 (W): CB 29.883 29.883 31.191 -1.308 RESID 64 (W): H 8.914 8.914 8.004 0.910 RESID 65 (M): N 118.324 118.324 120.539 -2.215 RESID 65 (M): HA 5.156 5.156 5.173 -0.017 RESID 65 (M): CA 50.438 50.438 53.904 -3.466 RESID 65 (M): CB 32.296 32.296 35.799 -3.503 RESID 65 (M): H 9.282 9.282 8.420 0.862 RESID 66 (Q): N 119.469 119.469 118.804 0.665 RESID 66 (Q): HA 5.514 5.514 4.829 0.685 RESID 66 (Q): CA 49.965 49.965 53.511 -3.546 RESID 66 (Q): CB 28.500 28.500 28.165 0.335 RESID 66 (Q): H 8.785 8.785 8.933 -0.148 RESID 67 (P): HA 4.121 4.121 4.423 -0.302 RESID 67 (P): CA 60.866 60.866 63.676 -2.810 RESID 67 (P): CB 30.037 30.037 32.146 -2.109 RESID 68 (V): N 119.433 119.433 120.599 -1.166 RESID 68 (V): HA 3.959 3.959 4.052 -0.093 RESID 68 (V): CA 57.834 57.834 62.105 -4.271 RESID 68 (V): CB 31.032 31.032 31.753 -0.721 RESID 68 (V): H 8.464 8.464 7.563 0.901 RESID 69 (R): N 127.119 127.119 129.161 -2.042 RESID 69 (R): HA 4.336 4.336 4.330 0.006 RESID 69 (R): CA 51.812 51.812 55.858 -4.046 RESID 69 (R): CB 25.923 25.923 28.207 -2.284 RESID 69 (R): H 8.519 8.519 8.919 -0.400 RESID 70 (S): N 115.574 115.574 113.056 2.518 RESID 70 (S): HA 4.598 4.598 4.708 -0.110 RESID 70 (S): CA 54.127 54.127 57.695 -3.568 RESID 70 (S): CB 62.189 62.189 64.960 -2.771 RESID 70 (S): H 7.955 7.955 7.774 0.181 RESID 71 (T): N 114.592 114.592 111.864 2.728 RESID 71 (T): HA 5.244 5.244 4.446 0.798 RESID 71 (T): CA 58.147 58.147 61.145 -2.998 RESID 71 (T): CB 66.895 66.895 69.533 -2.638 RESID 71 (T): H 8.285 8.285 8.244 0.041 RESID 72 (F): N 125.101 125.101 122.483 2.618 RESID 72 (F): HA 4.941 4.941 4.393 0.548 RESID 72 (F): CA 53.135 53.135 57.312 -4.177 RESID 72 (F): CB 36.931 36.931 39.198 -2.267 RESID 72 (F): H 8.649 8.649 7.804 0.845 RESID 73 (E): N 129.014 129.014 126.393 2.621 RESID 73 (E): HA 3.551 3.551 3.929 -0.378 RESID 73 (E): CA 59.415 59.415 62.069 -2.654 RESID 73 (E): CB 33.892 33.892 28.288 5.604 RESID 73 (E): H 9.018 9.018 9.116 -0.098 RESID 74 (P): CB 29.097 29.097 31.214 -2.117 RESID 75 (D): N 116.246 116.246 119.514 -3.268 RESID 75 (D): HA 4.450 4.450 4.498 -0.048 RESID 75 (D): CA 54.550 54.550 57.321 -2.771 RESID 75 (D): CB 37.741 37.741 40.389 -2.648 RESID 75 (D): H 7.493 7.493 8.031 -0.538 RESID 76 (L): N 121.503 121.503 120.561 0.942 RESID 76 (L): HA 3.986 3.986 4.018 -0.032 RESID 76 (L): CA 54.244 54.244 58.427 -4.183 RESID 76 (L): CB 37.239 37.239 42.008 -4.769 RESID 76 (L): H 7.651 7.651 7.740 -0.089 RESID 77 (D): N 120.554 120.554 119.173 1.381 RESID 77 (D): HA 4.291 4.291 4.326 -0.035 RESID 77 (D): CA 54.695 54.695 57.206 -2.511 RESID 77 (D): CB 37.194 37.194 40.899 -3.705 RESID 77 (D): H 8.117 8.117 7.874 0.243 RESID 78 (A): N 121.953 121.953 122.623 -0.670 RESID 78 (A): HA 4.143 4.143 4.261 -0.118 RESID 78 (A): CA 52.370 52.370 54.902 -2.532 RESID 78 (A): CB 15.399 15.399 18.307 -2.908 RESID 78 (A): H 7.904 7.904 8.005 -0.101 RESID 79 (Y): N 119.746 119.746 120.584 -0.838 RESID 79 (Y): HA 3.889 3.889 4.016 -0.127 RESID 79 (Y): CA 59.385 59.385 61.894 -2.509 RESID 79 (Y): CB 35.811 35.811 38.405 -2.594 RESID 79 (Y): H 7.422 7.422 8.009 -0.587 RESID 80 (A): N 122.107 122.107 120.658 1.449 RESID 80 (A): HA 3.770 3.770 3.999 -0.229 RESID 80 (A): CA 52.530 52.530 55.336 -2.806 RESID 80 (A): CB 15.378 15.378 18.223 -2.845 RESID 80 (A): H 8.376 8.376 8.134 0.242 RESID 81 (E): N 118.620 118.620 118.410 0.210 RESID 81 (E): HA 3.844 3.844 4.019 -0.175 RESID 81 (E): CA 56.713 56.713 58.871 -2.158 RESID 81 (E): CB 26.879 26.879 29.708 -2.829 RESID 81 (E): H 8.149 8.149 7.991 0.158 RESID 82 (R): N 120.032 120.032 119.492 0.540 RESID 82 (R): HA 3.748 3.748 4.058 -0.310 RESID 82 (R): CA 56.787 56.787 58.847 -2.060 RESID 82 (R): CB 25.153 25.153 30.278 -5.125 RESID 82 (R): H 7.535 7.535 7.916 -0.381 RESID 83 (A): N 122.089 122.089 120.931 1.158 RESID 83 (A): HA 3.708 3.708 3.899 -0.191 RESID 83 (A): CA 52.325 52.325 54.909 -2.584 RESID 83 (A): CB 15.669 15.669 18.329 -2.660 RESID 83 (A): H 8.467 8.467 8.100 0.367 RESID 84 (A): N 118.529 118.529 117.439 1.090 RESID 84 (A): HA 4.242 4.242 4.152 0.090 RESID 84 (A): CA 49.989 49.989 52.595 -2.606 RESID 84 (A): CB 15.181 15.181 18.028 -2.847 RESID 84 (A): H 7.517 7.517 7.634 -0.117 RESID 85 (R): N 117.478 117.478 116.337 1.141 RESID 85 (R): HA 3.987 3.987 4.389 -0.402 RESID 85 (R): CA 55.691 55.691 57.098 -1.407 RESID 85 (R): CB 27.586 27.586 31.556 -3.970 RESID 85 (R): H 7.278 7.278 7.658 -0.380 RESID 86 (I): N 118.079 118.079 118.204 -0.125 RESID 86 (I): HA 3.747 3.747 4.137 -0.390 RESID 86 (I): CA 60.531 60.531 61.617 -1.086 RESID 86 (I): CB 36.213 36.213 39.307 -3.094 RESID 86 (I): H 7.286 7.286 7.616 -0.330 RESID 87 (D): N 117.833 117.833 121.931 -4.098 RESID 87 (D): HA 4.980 4.980 4.709 0.271 RESID 87 (D): CA 47.642 47.642 54.262 -6.620 RESID 87 (D): CB 39.176 39.176 41.369 -2.193 RESID 87 (D): H 7.973 7.973 7.865 0.108 RESID 88 (P): HA 4.641 4.641 4.374 0.267 RESID 88 (P): CA 60.549 60.549 64.066 -3.517 RESID 88 (P): CB 29.559 29.559 32.441 -2.882 RESID 89 (D): N 120.189 120.189 118.403 1.786 RESID 89 (D): HA 4.686 4.686 4.798 -0.112 RESID 89 (D): CB 39.373 39.373 41.843 -2.470 RESID 89 (D): H 7.960 7.960 8.467 -0.507 RESID 90 (I): N 120.372 120.372 122.355 -1.983 RESID 90 (I): HA 4.555 4.555 4.830 -0.275 RESID 90 (I): CA 60.022 60.022 59.466 0.556 RESID 90 (I): CB 38.198 38.198 40.728 -2.530 RESID 90 (I): H 7.234 7.234 8.333 -1.099 RESID 91 (W): N 122.596 122.596 126.850 -4.254 RESID 91 (W): HA 4.889 4.889 4.941 -0.052 RESID 91 (W): CA 52.667 52.667 56.724 -4.057 RESID 91 (W): CB 28.630 28.630 31.671 -3.041 RESID 91 (W): H 9.295 9.295 9.161 0.134 RESID 92 (V): N 118.958 118.958 119.108 -0.150 RESID 92 (V): HA 5.148 5.148 4.897 0.251 RESID 92 (V): CA 59.397 59.397 61.159 -1.762 RESID 92 (V): CB 31.825 31.825 35.014 -3.189 RESID 92 (V): H 9.040 9.040 8.615 0.425 RESID 93 (V): N 129.129 129.129 126.435 2.694 RESID 93 (V): HA 4.769 4.769 4.643 0.126 RESID 93 (V): CA 57.315 57.315 61.226 -3.911 RESID 93 (V): CB 32.548 32.548 33.482 -0.934 RESID 93 (V): H 9.201 9.201 8.925 0.276 RESID 94 (E): N 126.192 126.192 127.417 -1.225 RESID 94 (E): HA 5.412 5.412 4.987 0.425 RESID 94 (E): CA 51.764 51.764 54.591 -2.827 RESID 94 (E): CB 29.584 29.584 30.665 -1.081 RESID 94 (E): H 9.161 9.161 8.104 1.057 RESID 95 (I): N 125.285 125.285 124.672 0.613 RESID 95 (I): HA 4.771 4.771 4.841 -0.070 RESID 95 (I): CA 57.319 57.319 58.574 -1.254 RESID 95 (I): CB 38.475 38.475 39.422 -0.947 RESID 95 (I): H 9.347 9.347 8.533 0.814 RESID 96 (E): N 128.539 128.539 126.305 2.234 RESID 96 (E): HA 5.155 5.155 4.729 0.426 RESID 96 (E): CA 52.551 52.551 55.353 -2.803 RESID 96 (E): CB 29.061 29.061 32.195 -3.134 RESID 96 (E): H 9.390 9.390 8.778 0.612 RESID 97 (D): N 123.516 123.516 124.325 -0.809 RESID 97 (D): HA 5.319 5.319 4.937 0.382 RESID 97 (D): CA 50.769 50.769 52.422 -1.653 RESID 97 (D): CB 45.837 45.837 43.734 2.103 RESID 97 (D): H 8.582 8.582 8.502 0.080 RESID 98 (R): N 127.597 127.597 121.718 5.879 RESID 98 (R): HA 4.071 4.071 4.163 -0.092 RESID 98 (R): CA 56.486 56.486 59.483 -2.997 RESID 98 (R): CB 27.570 27.570 30.640 -3.070 RESID 98 (R): H 8.914 8.914 8.738 0.176 RESID 99 (D): N 115.196 115.196 117.691 -2.495 RESID 99 (D): HA 4.978 4.978 4.624 0.354 RESID 99 (D): CA 51.008 51.008 53.263 -2.255 RESID 99 (D): CB 39.782 39.782 39.820 -0.038 RESID 99 (D): H 7.379 7.379 8.290 -0.911 RESID 100 (G): N 106.976 106.976 107.256 -0.280 RESID 100 (G): CA 44.633 44.633 45.943 -1.310 RESID 100 (G): H 7.481 7.481 7.715 -0.234 RESID 101 (R): N 120.072 120.072 119.623 0.449 RESID 101 (R): HA 3.442 3.442 4.176 -0.734 RESID 101 (R): CA 54.187 54.187 55.221 -1.034 RESID 101 (R): CB 27.859 27.859 31.413 -3.554 RESID 101 (R): H 8.798 8.798 7.908 0.890 RESID 102 (H): N 112.990 112.990 119.311 -6.321 RESID 102 (H): HA 4.353 4.353 4.782 -0.429 RESID 102 (H): CA 51.683 51.683 55.793 -4.110 RESID 102 (H): CB 29.524 29.524 30.181 -0.657 RESID 102 (H): H 5.928 5.928 7.826 -1.898 RESID 103 (F): N 106.623 106.623 114.311 -7.688 RESID 103 (F): HA 3.393 3.393 4.030 -0.637 RESID 103 (F): CA 57.875 57.875 59.327 -1.452 RESID 103 (F): CB 33.351 33.351 36.544 -3.193 RESID 103 (F): H 6.660 6.660 7.845 -1.185 RESID 104 (L): N 123.743 123.743 121.148 2.595 RESID 104 (L): HA 4.248 4.248 4.191 0.057 RESID 104 (L): CA 52.850 52.850 55.715 -2.865 RESID 104 (L): CB 38.257 38.257 41.808 -3.551 RESID 104 (L): H 10.737 10.737 7.670 3.067 RESID 105 (T): N 113.822 113.822 118.308 -4.486 RESID 105 (T): HA 4.313 4.313 4.362 -0.049 RESID 105 (T): CA 59.658 59.658 63.186 -3.528 RESID 105 (T): CB 66.210 66.210 68.817 -2.607 RESID 105 (T): H 9.213 9.213 8.500 0.713 RESID 106 (E): N 123.871 123.871 120.673 3.198 RESID 106 (E): HA 4.613 4.613 4.684 -0.071 RESID 106 (E): CB 24.135 24.135 31.022 -6.887 RESID 106 (E): H 7.734 7.734 7.879 -0.145 RESID 107 (P): HA 4.264 4.264 4.488 -0.224 RESID 107 (P): CA 61.464 61.464 62.956 -1.492 RESID 107 (P): CB 29.803 29.803 32.644 -2.841 RESID 108 (V): N 120.628 120.628 123.115 -2.487 RESID 108 (V): CA 57.808 57.808 60.226 -2.418 RESID 108 (V): CB 32.190 32.190 34.095 -1.905 RESID 108 (V): H 8.137 8.137 8.239 -0.102 RESID 109 (E): N 128.850 128.850 126.912 1.938 RESID 109 (E): HA 4.439 4.439 4.544 -0.105 RESID 109 (E): CA 53.908 53.908 56.782 -2.874 RESID 109 (E): CB 28.447 28.447 31.230 -2.783 RESID 109 (E): H 9.095 9.095 8.781 0.314 N HA C CA CB H RESID 3 (L): -0.031 -0.381 ----- -2.336 -2.336 0.026 RESID 4 (L): -1.748 -0.030 ----- -2.010 -1.893 -0.033 RESID 5 (S): 4.739 0.285 ----- -0.347 -4.492 0.623 RESID 6 (T): 1.697 -0.428 ----- -1.667 -2.523 -0.616 RESID 7 (D): -0.784 -0.091 ----- -2.155 -3.985 1.218 RESID 8 (I): 3.801 0.049 ----- -2.745 -1.564 0.781 RESID 9 (W): 5.591 -0.505 ----- -0.301 -1.518 0.784 RESID 10 (V): 0.808 -0.462 ----- -2.568 -1.837 1.139 RESID 11 (A): -0.256 -0.144 ----- -2.359 -3.042 -0.557 RESID 12 (A): -1.383 -0.371 ----- -2.365 -3.833 0.238 RESID 13 (L): 2.186 -0.575 ----- -2.347 -3.123 -0.915 RESID 14 (I): -1.804 -0.502 ----- -1.931 -1.671 -0.286 RESID 15 (R): -2.374 0.137 ----- -3.916 -2.756 -0.103 RESID 16 (R): -0.011 -0.332 ----- -1.308 -1.950 -0.455 RESID 17 (A): 0.726 0.199 ----- 7.980 -2.186 -0.194 RESID 18 (E): -1.502 -0.262 ----- -2.113 -2.816 0.428 RESID 19 (L): 1.832 -0.162 ----- -2.374 -3.018 0.290 RESID 20 (G): 1.251 ----- ----- -1.923 ----- 0.025 RESID 21 (G): -0.966 ----- ----- -2.326 ----- 0.212 RESID 22 (A): 3.285 -0.018 ----- -2.226 -2.281 0.567 RESID 23 (F): -1.690 0.150 ----- -3.936 -3.480 -0.342 RESID 24 (A): 1.996 0.272 ----- -3.680 -0.918 0.845 RESID 25 (T): 3.266 0.053 ----- -4.097 -1.393 0.527 RESID 26 (V): 2.310 -0.657 ----- 0.296 -3.610 0.267 RESID 27 (A): 4.692 0.020 ----- -2.775 -2.708 -0.139 RESID 28 (R): -0.786 -0.232 ----- -2.295 -2.394 0.596 RESID 29 (K): 2.394 -0.039 ----- -1.075 -3.101 0.152 RESID 30 (G): ----- ----- ----- -2.674 ----- ----- RESID 31 (D): 0.403 -0.040 ----- -2.104 -2.022 0.248 RESID 32 (A): 3.314 -0.069 ----- -1.749 -2.188 0.320 RESID 33 (R): -4.501 0.256 ----- -3.016 -2.440 -0.858 RESID 34 (A): 2.331 -0.032 ----- -2.429 -2.308 -0.220 RESID 35 (G): -1.910 ----- ----- -0.933 ----- -0.013 RESID 36 (A): -0.744 -0.495 ----- -3.271 -3.311 0.890 RESID 37 (V): -2.047 -0.401 ----- ----- -2.303 -0.451 RESID 38 (L): -1.902 0.383 ----- -2.099 -0.813 -0.001 RESID 39 (V): -1.213 0.212 ----- -2.195 0.815 -0.150 RESID 40 (K): 0.898 0.908 ----- -7.284 -2.111 1.388 RESID 41 (A): 1.384 0.341 ----- 1.507 -3.610 1.278 RESID 42 (V): 4.704 0.315 ----- -3.605 -1.873 1.544 RESID 43 (D): 3.358 -0.229 ----- -3.207 -4.370 0.590 RESID 44 (R): 1.414 -0.553 ----- 0.233 -2.193 -0.155 RESID 45 (R): 1.410 -0.339 ----- -1.213 -3.505 -0.342 RESID 46 (E): -1.660 -0.121 ----- -3.330 -2.010 -0.777 RESID 47 (G): -0.141 ----- ----- -1.040 ----- -0.502 RESID 48 (T): -3.493 0.187 ----- -3.222 -0.759 0.073 RESID 49 (A): 0.606 0.496 ----- -3.605 -0.882 0.216 RESID 50 (R): -4.032 0.001 ----- -3.141 -0.331 -0.272 RESID 51 (L): 2.692 1.009 ----- -3.600 -2.081 0.032 RESID 52 (F): 5.468 0.112 ----- -2.393 -2.453 1.336 RESID 53 (S): 0.316 -0.457 ----- -2.972 -2.413 1.146 RESID 54 (E): 1.895 -0.551 ----- -2.622 2.789 0.316 RESID 55 (A): 3.274 -0.120 ----- -3.057 -1.484 0.428 RESID 56 (T): -3.315 -0.186 ----- -2.759 -2.601 -0.214 RESID 57 (R): -0.201 -0.039 ----- -3.019 -1.331 0.138 RESID 58 (G): 2.363 ----- ----- -1.372 ----- -0.086 RESID 59 (D): 0.741 -0.148 ----- -3.165 -3.972 0.625 RESID 60 (G): -1.550 ----- ----- -2.381 ----- -0.058 RESID 61 (E): 1.192 -0.097 ----- -1.571 -2.280 -0.331 RESID 62 (R): -2.038 -0.321 ----- -3.099 -2.568 -0.302 RESID 63 (F): 0.844 0.274 ----- -2.391 -1.870 -0.208 RESID 64 (W): -0.512 -0.200 ----- -2.439 -1.308 0.910 RESID 65 (M): -2.215 -0.017 ----- -3.466 -3.503 0.862 RESID 66 (Q): 0.665 0.685 ----- -3.546 0.335 -0.148 RESID 67 (P): ----- -0.302 ----- -2.810 -2.109 ----- RESID 68 (V): -1.166 -0.093 ----- -4.271 -0.721 0.901 RESID 69 (R): -2.042 0.006 ----- -4.046 -2.284 -0.400 RESID 70 (S): 2.518 -0.110 ----- -3.568 -2.771 0.181 RESID 71 (T): 2.728 0.798 ----- -2.998 -2.638 0.041 RESID 72 (F): 2.618 0.548 ----- -4.177 -2.267 0.845 RESID 73 (E): 2.621 -0.378 ----- -2.654 5.604 -0.098 RESID 74 (P): ----- ----- ----- ----- -2.117 ----- RESID 75 (D): -3.268 -0.048 ----- -2.771 -2.648 -0.538 RESID 76 (L): 0.942 -0.032 ----- -4.183 -4.769 -0.089 RESID 77 (D): 1.381 -0.035 ----- -2.511 -3.705 0.243 RESID 78 (A): -0.670 -0.118 ----- -2.532 -2.908 -0.101 RESID 79 (Y): -0.838 -0.127 ----- -2.509 -2.594 -0.587 RESID 80 (A): 1.449 -0.229 ----- -2.806 -2.845 0.242 RESID 81 (E): 0.210 -0.175 ----- -2.158 -2.829 0.158 RESID 82 (R): 0.540 -0.310 ----- -2.060 -5.125 -0.381 RESID 83 (A): 1.158 -0.191 ----- -2.584 -2.660 0.367 RESID 84 (A): 1.090 0.090 ----- -2.606 -2.847 -0.117 RESID 85 (R): 1.141 -0.402 ----- -1.407 -3.970 -0.380 RESID 86 (I): -0.125 -0.390 ----- -1.086 -3.094 -0.330 RESID 87 (D): -4.098 0.271 ----- -6.620 -2.193 0.108 RESID 88 (P): ----- 0.267 ----- -3.517 -2.882 ----- RESID 89 (D): 1.786 -0.112 ----- ----- -2.470 -0.507 RESID 90 (I): -1.983 -0.275 ----- 0.556 -2.530 -1.099 RESID 91 (W): -4.254 -0.052 ----- -4.057 -3.041 0.134 RESID 92 (V): -0.150 0.251 ----- -1.762 -3.189 0.425 RESID 93 (V): 2.694 0.126 ----- -3.911 -0.934 0.276 RESID 94 (E): -1.225 0.425 ----- -2.827 -1.081 1.057 RESID 95 (I): 0.613 -0.070 ----- -1.254 -0.947 0.814 RESID 96 (E): 2.234 0.426 ----- -2.803 -3.134 0.612 RESID 97 (D): -0.809 0.382 ----- -1.653 2.103 0.080 RESID 98 (R): 5.879 -0.092 ----- -2.997 -3.070 0.176 RESID 99 (D): -2.495 0.354 ----- -2.255 -0.038 -0.911 RESID 100 (G): -0.280 ----- ----- -1.310 ----- -0.234 RESID 101 (R): 0.449 -0.734 ----- -1.034 -3.554 0.890 RESID 102 (H): -6.321 -0.429 ----- -4.110 -0.657 -1.898 RESID 103 (F): -7.688 -0.637 ----- -1.452 -3.193 -1.185 RESID 104 (L): 2.595 0.057 ----- -2.865 -3.551 3.067 RESID 105 (T): -4.486 -0.049 ----- -3.528 -2.607 0.713 RESID 106 (E): 3.198 -0.071 ----- ----- -6.887 -0.145 RESID 107 (P): ----- -0.224 ----- -1.492 -2.841 ----- RESID 108 (V): -2.487 ----- ----- -2.418 -1.905 -0.102 RESID 109 (E): 1.938 -0.105 ----- -2.874 -2.783 0.314 DATA CS_STAT_INFO N RMS: 2.553 ppm Count: 102 Average Difference: -0.298 +/- 2.548 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 98 Average Difference: 0.054 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.900 ppm Count: 104 Average Difference: 2.417 +/- 1.611 ppm DATA CS_STAT_INFO CB RMS: 2.756 ppm Count: 100 Average Difference: 2.285 +/- 1.550 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 102 Average Difference: -0.146 +/- 0.669 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.380 4.380 5.311 -0.931 RESID 2 (M): CA 52.819 52.819 54.256 -1.437 RESID 2 (M): CB 30.830 30.830 36.004 -5.174 RESID 3 (L): N 123.960 123.960 124.125 -0.165 RESID 3 (L): HA 4.290 4.290 4.707 -0.417 RESID 3 (L): CA 52.670 52.670 54.700 -2.030 RESID 3 (L): CB 39.928 39.928 43.484 -3.556 RESID 3 (L): H 8.399 8.399 8.745 -0.346 RESID 4 (L): N 123.372 123.372 122.319 1.053 RESID 4 (L): HA 4.457 4.457 4.596 -0.139 RESID 4 (L): CA 51.647 51.647 54.227 -2.580 RESID 4 (L): CB 41.002 41.002 44.187 -3.185 RESID 4 (L): H 8.134 8.134 8.202 -0.068 RESID 5 (S): N 117.439 117.439 114.477 2.962 RESID 5 (S): HA 4.628 4.628 4.620 0.008 RESID 5 (S): CA 56.192 56.192 56.685 -0.493 RESID 5 (S): CB 61.291 61.291 66.122 -4.831 RESID 5 (S): H 8.075 8.075 7.479 0.596 RESID 6 (T): N 121.297 121.297 118.765 2.532 RESID 6 (T): HA 3.713 3.713 4.031 -0.318 RESID 6 (T): CA 64.981 64.981 67.347 -2.366 RESID 6 (T): CB 65.860 65.860 68.638 -2.778 RESID 6 (T): H 7.681 7.681 8.570 -0.889 RESID 7 (D): N 119.550 119.550 120.667 -1.117 RESID 7 (D): HA 3.742 3.742 3.822 -0.080 RESID 7 (D): CA 54.997 54.997 57.086 -2.089 RESID 7 (D): CB 36.792 36.792 40.978 -4.186 RESID 7 (D): H 9.044 9.044 7.583 1.461 RESID 8 (I): N 123.495 123.495 119.940 3.555 RESID 8 (I): HA 3.721 3.721 3.700 0.021 RESID 8 (I): CA 60.975 60.975 63.536 -2.561 RESID 8 (I): CB 35.127 35.127 36.546 -1.419 RESID 8 (I): H 7.749 7.749 7.224 0.525 RESID 9 (W): N 124.446 124.446 119.842 4.604 RESID 9 (W): HA 3.844 3.844 4.387 -0.543 RESID 9 (W): CA 60.136 60.136 60.225 -0.089 RESID 9 (W): CB 26.975 26.975 28.599 -1.624 RESID 9 (W): H 8.232 8.232 7.478 0.754 RESID 10 (V): N 121.207 121.207 120.387 0.820 RESID 10 (V): HA 3.165 3.165 3.562 -0.397 RESID 10 (V): CA 64.235 64.235 66.725 -2.490 RESID 10 (V): CB 29.016 29.016 30.704 -1.688 RESID 10 (V): H 9.240 9.240 7.916 1.324 RESID 11 (A): N 120.679 120.679 122.048 -1.369 RESID 11 (A): HA 3.849 3.849 3.944 -0.095 RESID 11 (A): CA 52.479 52.479 55.422 -2.943 RESID 11 (A): CB 15.145 15.145 18.077 -2.932 RESID 11 (A): H 7.718 7.718 8.295 -0.577 RESID 12 (A): N 120.217 120.217 121.736 -1.519 RESID 12 (A): HA 3.905 3.905 4.042 -0.137 RESID 12 (A): CA 51.996 51.996 54.910 -2.914 RESID 12 (A): CB 14.939 14.939 18.399 -3.460 RESID 12 (A): H 7.642 7.642 8.054 -0.412 RESID 13 (L): N 122.821 122.821 120.348 2.473 RESID 13 (L): HA 3.545 3.545 4.013 -0.468 RESID 13 (L): CA 55.541 55.541 58.008 -2.466 RESID 13 (L): CB 38.449 38.449 41.914 -3.465 RESID 13 (L): H 7.320 7.320 8.265 -0.945 RESID 14 (I): N 117.258 117.258 118.376 -1.118 RESID 14 (I): HA 3.052 3.052 3.744 -0.692 RESID 14 (I): CA 62.205 62.205 63.608 -1.403 RESID 14 (I): CB 34.777 34.777 36.370 -1.593 RESID 14 (I): H 8.105 8.105 8.433 -0.328 RESID 15 (R): N 117.921 117.921 119.234 -1.313 RESID 15 (R): HA 3.960 3.960 4.082 -0.122 RESID 15 (R): CA 56.068 56.068 58.254 -2.186 RESID 15 (R): CB 27.302 27.302 29.794 -2.492 RESID 15 (R): H 7.574 7.574 8.185 -0.611 RESID 16 (R): N 118.635 118.635 117.426 1.209 RESID 16 (R): HA 3.701 3.701 4.333 -0.632 RESID 16 (R): CA 57.654 57.654 57.417 0.237 RESID 16 (R): CB 28.131 28.131 30.695 -2.564 RESID 16 (R): H 7.832 7.832 7.890 -0.058 RESID 17 (A): N 122.335 122.335 122.361 -0.026 RESID 17 (A): HA 3.052 3.052 3.072 -0.020 RESID 17 (A): CA 62.360 62.360 54.384 7.976 RESID 17 (A): CB 15.553 15.553 18.129 -2.576 RESID 17 (A): H 7.856 7.856 8.286 -0.430 RESID 18 (E): N 118.223 118.223 119.320 -1.097 RESID 18 (E): HA 3.991 3.991 4.193 -0.202 RESID 18 (E): CA 56.489 56.489 58.752 -2.264 RESID 18 (E): CB 26.786 26.786 29.251 -2.465 RESID 18 (E): H 8.303 8.303 7.561 0.742 RESID 19 (L): N 122.454 122.454 120.003 2.451 RESID 19 (L): HA 4.004 4.004 4.013 -0.009 RESID 19 (L): CA 54.857 54.857 56.594 -1.737 RESID 19 (L): CB 39.115 39.115 41.453 -2.338 RESID 19 (L): H 8.402 8.402 8.037 0.365 RESID 20 (G): N 105.446 105.446 105.694 -0.248 RESID 20 (G): CA 42.743 42.743 44.898 -2.155 RESID 20 (G): H 7.468 7.468 7.831 -0.363 RESID 21 (G): N 107.714 107.714 109.051 -1.337 RESID 21 (G): CA 42.627 42.627 45.009 -2.382 RESID 21 (G): H 7.754 7.754 7.980 -0.226 RESID 22 (A): N 123.725 123.725 121.141 2.584 RESID 22 (A): HA 4.664 4.664 4.701 -0.037 RESID 22 (A): CA 48.238 48.238 50.962 -2.724 RESID 22 (A): CB 19.283 19.283 22.088 -2.805 RESID 22 (A): H 8.012 8.012 7.318 0.694 RESID 23 (F): N 117.564 117.564 120.829 -3.265 RESID 23 (F): HA 4.839 4.839 4.893 -0.054 RESID 23 (F): CA 53.762 53.762 56.690 -2.928 RESID 23 (F): CB 38.656 38.656 42.332 -3.676 RESID 23 (F): H 8.128 8.128 8.207 -0.079 RESID 24 (A): N 128.638 128.638 128.242 0.396 RESID 24 (A): HA 5.452 5.452 5.390 0.062 RESID 24 (A): CA 47.511 47.511 51.124 -3.613 RESID 24 (A): CB 21.378 21.378 22.424 -1.046 RESID 24 (A): H 8.542 8.542 8.033 0.509 RESID 25 (T): N 115.207 115.207 113.820 1.387 RESID 25 (T): HA 4.394 4.394 4.416 -0.022 RESID 25 (T): CA 57.830 57.830 61.277 -3.447 RESID 25 (T): CB 69.095 69.095 70.555 -1.460 RESID 25 (T): H 9.003 9.003 8.550 0.453 RESID 26 (V): N 125.712 125.712 122.217 3.495 RESID 26 (V): HA 4.182 4.182 4.639 -0.457 RESID 26 (V): CA 60.486 60.486 61.569 -1.083 RESID 26 (V): CB 28.548 28.548 33.015 -4.467 RESID 26 (V): H 8.739 8.739 8.341 0.398 RESID 27 (A): N 134.206 134.206 131.419 2.787 RESID 27 (A): HA 4.245 4.245 4.536 -0.291 RESID 27 (A): CA 50.742 50.742 51.869 -1.127 RESID 27 (A): CB 16.531 16.531 20.646 -4.115 RESID 27 (A): H 8.412 8.412 9.232 -0.820 RESID 28 (R): N 117.751 117.751 119.184 -1.433 RESID 28 (R): HA 4.208 4.208 4.344 -0.136 RESID 28 (R): CA 53.658 53.658 55.947 -2.289 RESID 28 (R): CB 31.000 31.000 33.733 -2.733 RESID 28 (R): H 8.090 8.090 7.766 0.324 RESID 29 (K): N 128.417 128.417 125.142 3.275 RESID 29 (K): HA 3.109 3.109 3.612 -0.503 RESID 29 (K): CA 52.792 52.792 54.878 -2.086 RESID 29 (K): CB 30.289 30.289 31.718 -1.429 RESID 29 (K): H 8.536 8.536 8.411 0.125 RESID 30 (G): CA 40.858 40.858 43.593 -2.735 RESID 31 (D): N 120.477 120.477 120.228 0.249 RESID 31 (D): HA 4.504 4.504 4.607 -0.103 RESID 31 (D): CA 52.637 52.637 54.750 -2.113 RESID 31 (D): CB 40.350 40.350 41.951 -1.601 RESID 31 (D): H 8.445 8.445 8.065 0.380 RESID 32 (A): N 133.865 133.865 130.671 3.194 RESID 32 (A): HA 4.369 4.369 4.500 -0.131 RESID 32 (A): CA 53.287 53.287 54.909 -1.622 RESID 32 (A): CB 17.055 17.055 19.312 -2.257 RESID 32 (A): H 9.236 9.236 9.101 0.135 RESID 33 (R): N 113.991 113.991 118.465 -4.474 RESID 33 (R): HA 4.414 4.414 4.286 0.128 RESID 33 (R): CA 55.785 55.785 58.612 -2.827 RESID 33 (R): CB 28.183 28.183 31.451 -3.268 RESID 33 (R): H 7.913 7.913 9.072 -1.159 RESID 34 (A): N 120.593 120.593 120.438 0.155 RESID 34 (A): HA 4.674 4.674 4.705 -0.031 RESID 34 (A): CA 48.536 48.536 50.896 -2.360 RESID 34 (A): CB 17.814 17.814 19.435 -1.621 RESID 34 (A): H 8.306 8.306 7.636 0.670 RESID 35 (G): N 107.349 107.349 107.751 -0.402 RESID 35 (G): CA 44.450 44.450 43.820 0.630 RESID 35 (G): H 7.715 7.715 7.823 -0.108 RESID 36 (A): N 127.073 127.073 124.268 2.805 RESID 36 (A): HA 4.358 4.358 4.585 -0.227 RESID 36 (A): CA 49.141 49.141 51.506 -2.365 RESID 36 (A): CB 16.967 16.967 20.382 -3.415 RESID 36 (A): H 8.935 8.935 8.252 0.683 RESID 37 (V): N 116.903 116.903 119.321 -2.418 RESID 37 (V): HA 4.749 4.749 4.620 0.129 RESID 37 (V): CB 33.582 33.582 34.556 -0.973 RESID 37 (V): H 7.830 7.830 8.228 -0.398 RESID 38 (L): N 126.366 126.366 128.408 -2.042 RESID 38 (L): HA 5.531 5.531 5.013 0.518 RESID 38 (L): CA 50.875 50.875 53.920 -3.045 RESID 38 (L): CB 41.970 41.970 43.115 -1.145 RESID 38 (L): H 8.926 8.926 9.163 -0.237 RESID 39 (V): N 121.843 121.843 124.756 -2.913 RESID 39 (V): HA 4.879 4.879 4.574 0.305 RESID 39 (V): CA 58.343 58.343 61.403 -3.060 RESID 39 (V): CB 32.192 32.192 33.097 -0.905 RESID 39 (V): H 8.819 8.819 9.052 -0.233 RESID 40 (K): N 129.592 129.592 129.043 0.549 RESID 40 (K): HA 5.279 5.279 5.020 0.259 RESID 40 (K): CA 47.991 47.991 54.664 -6.673 RESID 40 (K): CB 31.682 31.682 35.224 -3.542 RESID 40 (K): H 9.438 9.438 9.087 0.351 RESID 41 (A): N 131.659 131.659 129.784 1.875 RESID 41 (A): HA 5.249 5.249 5.468 -0.219 RESID 41 (A): CA 51.816 51.816 49.977 1.839 RESID 41 (A): CB 17.645 17.645 22.565 -4.920 RESID 41 (A): H 9.349 9.349 9.247 0.102 RESID 42 (V): N 127.668 127.668 123.017 4.651 RESID 42 (V): HA 4.269 4.269 4.423 -0.154 RESID 42 (V): CA 59.621 59.621 61.012 -1.391 RESID 42 (V): CB 31.878 31.878 33.935 -2.057 RESID 42 (V): H 9.517 9.517 8.971 0.546 RESID 43 (D): N 127.524 127.524 128.183 -0.659 RESID 43 (D): HA 4.886 4.886 4.849 0.037 RESID 43 (D): CA 49.630 49.630 54.374 -4.745 RESID 43 (D): CB 38.527 38.527 41.829 -3.302 RESID 43 (D): H 8.821 8.821 8.795 0.026 RESID 44 (R): N 123.676 123.676 127.414 -3.738 RESID 44 (R): HA 4.095 4.095 4.076 0.019 RESID 44 (R): CA 54.671 54.671 57.739 -3.067 RESID 44 (R): CB 28.094 28.094 30.323 -2.229 RESID 44 (R): H 8.435 8.435 8.828 -0.393 RESID 45 (R): N 120.486 120.486 118.042 2.444 RESID 45 (R): HA 4.131 4.131 4.212 -0.081 RESID 45 (R): CA 56.607 56.607 58.151 -1.544 RESID 45 (R): CB 28.064 28.064 30.550 -2.486 RESID 45 (R): H 8.551 8.551 7.892 0.659 RESID 46 (E): N 116.189 116.189 117.399 -1.210 RESID 46 (E): HA 4.253 4.253 4.236 0.017 RESID 46 (E): CA 53.438 53.438 57.049 -3.611 RESID 46 (E): CB 28.616 28.616 30.224 -1.609 RESID 46 (E): H 7.918 7.918 8.856 -0.938 RESID 47 (G): N 108.218 108.218 108.460 -0.242 RESID 47 (G): CA 43.970 43.970 45.188 -1.218 RESID 47 (G): H 8.159 8.159 8.104 0.055 RESID 48 (T): N 109.683 109.683 112.913 -3.230 RESID 48 (T): HA 4.639 4.639 4.494 0.145 RESID 48 (T): CA 57.215 57.215 60.492 -3.277 RESID 48 (T): CB 69.275 69.275 69.622 -0.347 RESID 48 (T): H 7.485 7.485 7.398 0.087 RESID 49 (A): N 122.571 122.571 128.061 -5.490 RESID 49 (A): HA 5.156 5.156 4.945 0.211 RESID 49 (A): CA 48.011 48.011 50.744 -2.733 RESID 49 (A): CB 21.004 21.004 21.094 -0.090 RESID 49 (A): H 8.530 8.530 8.742 -0.212 RESID 50 (R): N 115.654 115.654 119.674 -4.020 RESID 50 (R): HA 4.640 4.640 4.617 0.023 RESID 50 (R): CA 51.506 51.506 54.843 -3.337 RESID 50 (R): CB 33.832 33.832 33.265 0.567 RESID 50 (R): H 8.168 8.168 8.634 -0.466 RESID 51 (L): N 122.400 122.400 123.228 -0.828 RESID 51 (L): HA 5.274 5.274 4.849 0.425 RESID 51 (L): CA 50.376 50.376 53.824 -3.448 RESID 51 (L): CB 44.159 44.159 44.819 -0.660 RESID 51 (L): H 8.213 8.213 8.328 -0.115 RESID 52 (F): N 124.579 124.579 124.187 0.392 RESID 52 (F): HA 5.550 5.550 5.342 0.208 RESID 52 (F): CA 53.674 53.674 56.426 -2.752 RESID 52 (F): CB 40.619 40.619 42.544 -1.925 RESID 52 (F): H 9.546 9.546 9.390 0.156 RESID 53 (S): N 115.953 115.953 115.908 0.045 RESID 53 (S): HA 5.267 5.267 5.130 0.137 RESID 53 (S): CA 53.513 53.513 56.692 -3.179 RESID 53 (S): CB 64.255 64.255 66.466 -2.211 RESID 53 (S): H 9.727 9.727 9.188 0.539 RESID 54 (E): N 124.987 124.987 126.441 -1.454 RESID 54 (E): HA 3.608 3.608 4.354 -0.746 RESID 54 (E): CA 53.317 53.317 55.412 -2.095 RESID 54 (E): CB 32.677 32.677 29.970 2.707 RESID 54 (E): H 8.431 8.431 7.972 0.459 RESID 55 (A): N 127.789 127.789 124.124 3.665 RESID 55 (A): HA 4.260 4.260 4.493 -0.233 RESID 55 (A): CA 48.005 48.005 51.063 -3.058 RESID 55 (A): CB 19.682 19.682 21.154 -1.472 RESID 55 (A): H 8.430 8.430 7.382 1.048 RESID 56 (T): N 111.341 111.341 111.363 -0.022 RESID 56 (T): HA 5.038 5.038 5.385 -0.347 RESID 56 (T): CA 58.078 58.078 60.240 -2.163 RESID 56 (T): CB 68.505 68.505 71.516 -3.011 RESID 56 (T): H 7.923 7.923 7.978 -0.055 RESID 57 (R): N 124.295 124.295 125.084 -0.789 RESID 57 (R): HA 4.587 4.587 4.253 0.334 RESID 57 (R): CA 52.325 52.325 57.597 -5.272 RESID 57 (R): CB 29.667 29.667 30.051 -0.384 RESID 57 (R): H 9.054 9.054 9.007 0.047 RESID 58 (G): N 109.220 109.220 107.841 1.379 RESID 58 (G): CA 44.596 44.596 44.848 -0.252 RESID 58 (G): H 8.706 8.706 8.408 0.298 RESID 59 (D): N 120.555 120.555 123.282 -2.727 RESID 59 (D): HA 4.586 4.586 4.580 0.006 RESID 59 (D): CA 50.369 50.369 54.928 -4.559 RESID 59 (D): CB 37.397 37.397 40.549 -3.152 RESID 59 (D): H 8.194 8.194 8.404 -0.210 RESID 60 (G): N 107.833 107.833 107.004 0.829 RESID 60 (G): CA 42.913 42.913 44.831 -1.918 RESID 60 (G): H 7.999 7.999 7.923 0.076 RESID 61 (E): N 121.205 121.205 120.276 0.929 RESID 61 (E): HA 4.186 4.186 4.318 -0.132 RESID 61 (E): CA 53.994 53.994 55.439 -1.445 RESID 61 (E): CB 27.931 27.931 30.395 -2.464 RESID 61 (E): H 7.910 7.910 8.297 -0.387 RESID 62 (R): N 125.261 125.261 127.080 -1.819 RESID 62 (R): HA 4.812 4.812 5.261 -0.449 RESID 62 (R): CA 52.887 52.887 56.047 -3.160 RESID 62 (R): CB 28.918 28.918 31.726 -2.808 RESID 62 (R): H 8.219 8.219 8.559 -0.340 RESID 63 (F): N 120.777 120.777 119.736 1.041 RESID 63 (F): HA 4.879 4.879 4.722 0.157 RESID 63 (F): CA 52.800 52.800 55.448 -2.648 RESID 63 (F): CB 39.163 39.163 41.460 -2.297 RESID 63 (F): H 8.431 8.431 8.311 0.120 RESID 64 (W): N 119.550 119.550 120.986 -1.436 RESID 64 (W): HA 5.026 5.026 5.168 -0.142 RESID 64 (W): CA 53.189 53.189 55.399 -2.210 RESID 64 (W): CB 29.883 29.883 29.789 0.094 RESID 64 (W): H 8.914 8.914 8.305 0.609 RESID 65 (M): N 118.324 118.324 120.463 -2.139 RESID 65 (M): HA 5.156 5.156 4.935 0.221 RESID 65 (M): CA 50.438 50.438 54.862 -4.424 RESID 65 (M): CB 32.296 32.296 34.425 -2.129 RESID 65 (M): H 9.282 9.282 7.796 1.486 RESID 66 (Q): N 119.469 119.469 116.491 2.978 RESID 66 (Q): HA 5.514 5.514 4.922 0.592 RESID 66 (Q): CA 49.965 49.965 51.826 -1.861 RESID 66 (Q): CB 28.500 28.500 27.986 0.514 RESID 66 (Q): H 8.785 8.785 8.715 0.070 RESID 67 (P): HA 4.121 4.121 4.345 -0.224 RESID 67 (P): CA 60.866 60.866 63.480 -2.614 RESID 67 (P): CB 30.037 30.037 32.050 -2.014 RESID 68 (V): N 119.433 119.433 122.099 -2.666 RESID 68 (V): HA 3.959 3.959 3.853 0.106 RESID 68 (V): CA 57.834 57.834 62.806 -4.972 RESID 68 (V): CB 31.032 31.032 31.422 -0.390 RESID 68 (V): H 8.464 8.464 7.306 1.158 RESID 69 (R): N 127.119 127.119 125.986 1.133 RESID 69 (R): HA 4.336 4.336 4.359 -0.023 RESID 69 (R): CA 51.812 51.812 55.950 -4.138 RESID 69 (R): CB 25.923 25.923 30.449 -4.526 RESID 69 (R): H 8.519 8.519 8.674 -0.155 RESID 70 (S): N 115.574 115.574 112.912 2.662 RESID 70 (S): HA 4.598 4.598 4.615 -0.017 RESID 70 (S): CA 54.127 54.127 57.174 -3.047 RESID 70 (S): CB 62.189 62.189 65.655 -3.466 RESID 70 (S): H 7.955 7.955 7.646 0.309 RESID 71 (T): N 114.592 114.592 113.209 1.383 RESID 71 (T): HA 5.244 5.244 4.600 0.644 RESID 71 (T): CA 58.147 58.147 61.534 -3.387 RESID 71 (T): CB 66.895 66.895 69.234 -2.340 RESID 71 (T): H 8.285 8.285 8.549 -0.264 RESID 72 (F): N 125.101 125.101 121.844 3.257 RESID 72 (F): HA 4.941 4.941 4.797 0.144 RESID 72 (F): CA 53.135 53.135 55.492 -2.357 RESID 72 (F): CB 36.931 36.931 42.678 -5.747 RESID 72 (F): H 8.649 8.649 7.974 0.675 RESID 73 (E): N 129.014 129.014 127.112 1.902 RESID 73 (E): HA 3.551 3.551 3.927 -0.376 RESID 73 (E): CA 59.415 59.415 61.407 -1.992 RESID 73 (E): CB 33.892 33.892 28.214 5.678 RESID 73 (E): H 9.018 9.018 8.527 0.491 RESID 74 (P): CB 29.097 29.097 31.273 -2.176 RESID 75 (D): N 116.246 116.246 117.963 -1.717 RESID 75 (D): HA 4.450 4.450 4.842 -0.392 RESID 75 (D): CA 54.550 54.550 54.873 -0.323 RESID 75 (D): CB 37.741 37.741 41.664 -3.924 RESID 75 (D): H 7.493 7.493 8.372 -0.879 RESID 76 (L): N 121.503 121.503 120.699 0.804 RESID 76 (L): HA 3.986 3.986 4.235 -0.249 RESID 76 (L): CA 54.244 54.244 57.571 -3.327 RESID 76 (L): CB 37.239 37.239 42.560 -5.322 RESID 76 (L): H 7.651 7.651 7.318 0.333 RESID 77 (D): N 120.554 120.554 119.378 1.176 RESID 77 (D): HA 4.291 4.291 4.269 0.022 RESID 77 (D): CA 54.695 54.695 57.330 -2.635 RESID 77 (D): CB 37.194 37.194 40.707 -3.513 RESID 77 (D): H 8.117 8.117 7.835 0.282 RESID 78 (A): N 121.953 121.953 121.953 0.000 RESID 78 (A): HA 4.143 4.143 3.985 0.158 RESID 78 (A): CA 52.370 52.370 54.838 -2.468 RESID 78 (A): CB 15.399 15.399 18.271 -2.872 RESID 78 (A): H 7.904 7.904 8.320 -0.416 RESID 79 (Y): N 119.746 119.746 119.753 -0.007 RESID 79 (Y): HA 3.889 3.889 4.039 -0.150 RESID 79 (Y): CA 59.385 59.385 61.902 -2.517 RESID 79 (Y): CB 35.811 35.811 38.338 -2.527 RESID 79 (Y): H 7.422 7.422 8.401 -0.979 RESID 80 (A): N 122.107 122.107 120.742 1.365 RESID 80 (A): HA 3.770 3.770 3.974 -0.204 RESID 80 (A): CA 52.530 52.530 55.175 -2.645 RESID 80 (A): CB 15.378 15.378 18.072 -2.694 RESID 80 (A): H 8.376 8.376 7.971 0.405 RESID 81 (E): N 118.620 118.620 118.531 0.089 RESID 81 (E): HA 3.844 3.844 3.963 -0.119 RESID 81 (E): CA 56.713 56.713 59.300 -2.587 RESID 81 (E): CB 26.879 26.879 29.567 -2.688 RESID 81 (E): H 8.149 8.149 7.759 0.390 RESID 82 (R): N 120.032 120.032 119.656 0.376 RESID 82 (R): HA 3.748 3.748 4.049 -0.301 RESID 82 (R): CA 56.787 56.787 58.786 -1.999 RESID 82 (R): CB 25.153 25.153 30.209 -5.056 RESID 82 (R): H 7.535 7.535 7.930 -0.395 RESID 83 (A): N 122.089 122.089 121.740 0.349 RESID 83 (A): HA 3.708 3.708 3.930 -0.222 RESID 83 (A): CA 52.325 52.325 54.726 -2.401 RESID 83 (A): CB 15.669 15.669 18.493 -2.824 RESID 83 (A): H 8.467 8.467 8.201 0.266 RESID 84 (A): N 118.529 118.529 117.105 1.424 RESID 84 (A): HA 4.242 4.242 4.587 -0.345 RESID 84 (A): CA 49.989 49.989 52.280 -2.291 RESID 84 (A): CB 15.181 15.181 18.273 -3.092 RESID 84 (A): H 7.517 7.517 7.565 -0.048 RESID 85 (R): N 117.478 117.478 117.100 0.378 RESID 85 (R): HA 3.987 3.987 4.377 -0.390 RESID 85 (R): CA 55.691 55.691 57.247 -1.556 RESID 85 (R): CB 27.586 27.586 30.966 -3.381 RESID 85 (R): H 7.278 7.278 7.528 -0.250 RESID 86 (I): N 118.079 118.079 118.238 -0.159 RESID 86 (I): HA 3.747 3.747 4.199 -0.452 RESID 86 (I): CA 60.531 60.531 61.768 -1.237 RESID 86 (I): CB 36.213 36.213 40.479 -4.266 RESID 86 (I): H 7.286 7.286 7.648 -0.362 RESID 87 (D): N 117.833 117.833 122.768 -4.935 RESID 87 (D): HA 4.980 4.980 5.185 -0.205 RESID 87 (D): CA 47.642 47.642 51.598 -3.956 RESID 87 (D): CB 39.176 39.176 41.497 -2.321 RESID 87 (D): H 7.973 7.973 7.922 0.051 RESID 88 (P): HA 4.641 4.641 4.339 0.302 RESID 88 (P): CA 60.549 60.549 64.420 -3.871 RESID 88 (P): CB 29.559 29.559 31.909 -2.350 RESID 89 (D): N 120.189 120.189 116.036 4.153 RESID 89 (D): HA 4.686 4.686 4.624 0.062 RESID 89 (D): CB 39.373 39.373 40.141 -0.768 RESID 89 (D): H 7.960 7.960 8.673 -0.713 RESID 90 (I): N 120.372 120.372 121.399 -1.027 RESID 90 (I): HA 4.555 4.555 4.179 0.376 RESID 90 (I): CA 60.022 60.022 62.281 -2.259 RESID 90 (I): CB 38.198 38.198 39.142 -0.945 RESID 90 (I): H 7.234 7.234 7.298 -0.064 RESID 91 (W): N 122.596 122.596 126.107 -3.511 RESID 91 (W): HA 4.889 4.889 5.128 -0.239 RESID 91 (W): CA 52.667 52.667 56.067 -3.400 RESID 91 (W): CB 28.630 28.630 32.663 -4.033 RESID 91 (W): H 9.295 9.295 8.729 0.566 RESID 92 (V): N 118.958 118.958 120.028 -1.070 RESID 92 (V): HA 5.148 5.148 4.672 0.476 RESID 92 (V): CA 59.397 59.397 61.718 -2.321 RESID 92 (V): CB 31.825 31.825 34.658 -2.833 RESID 92 (V): H 9.040 9.040 8.405 0.635 RESID 93 (V): N 129.129 129.129 127.435 1.694 RESID 93 (V): HA 4.769 4.769 4.911 -0.142 RESID 93 (V): CA 57.315 57.315 60.774 -3.459 RESID 93 (V): CB 32.548 32.548 34.462 -1.915 RESID 93 (V): H 9.201 9.201 9.231 -0.030 RESID 94 (E): N 126.192 126.192 127.726 -1.534 RESID 94 (E): HA 5.412 5.412 5.100 0.312 RESID 94 (E): CA 51.764 51.764 54.646 -2.882 RESID 94 (E): CB 29.584 29.584 31.610 -2.026 RESID 94 (E): H 9.161 9.161 9.066 0.095 RESID 95 (I): N 125.285 125.285 126.468 -1.183 RESID 95 (I): HA 4.771 4.771 4.500 0.271 RESID 95 (I): CA 57.319 57.319 58.665 -1.346 RESID 95 (I): CB 38.475 38.475 37.965 0.510 RESID 95 (I): H 9.347 9.347 8.992 0.354 RESID 96 (E): N 128.539 128.539 128.720 -0.181 RESID 96 (E): HA 5.155 5.155 4.960 0.195 RESID 96 (E): CA 52.551 52.551 55.499 -2.948 RESID 96 (E): CB 29.061 29.061 31.102 -2.041 RESID 96 (E): H 9.390 9.390 8.908 0.482 RESID 97 (D): N 123.516 123.516 124.732 -1.216 RESID 97 (D): HA 5.319 5.319 5.004 0.315 RESID 97 (D): CA 50.769 50.769 51.760 -0.991 RESID 97 (D): CB 45.837 45.837 43.395 2.442 RESID 97 (D): H 8.582 8.582 8.078 0.504 RESID 98 (R): N 127.597 127.597 121.886 5.711 RESID 98 (R): HA 4.071 4.071 4.058 0.013 RESID 98 (R): CA 56.486 56.486 60.331 -3.845 RESID 98 (R): CB 27.570 27.570 30.673 -3.103 RESID 98 (R): H 8.914 8.914 8.862 0.052 RESID 99 (D): N 115.196 115.196 115.408 -0.212 RESID 99 (D): HA 4.978 4.978 4.715 0.263 RESID 99 (D): CA 51.008 51.008 52.624 -1.616 RESID 99 (D): CB 39.782 39.782 41.012 -1.230 RESID 99 (D): H 7.379 7.379 8.231 -0.852 RESID 100 (G): N 106.976 106.976 107.779 -0.803 RESID 100 (G): CA 44.633 44.633 45.730 -1.097 RESID 100 (G): H 7.481 7.481 7.627 -0.146 RESID 101 (R): N 120.072 120.072 119.172 0.900 RESID 101 (R): HA 3.442 3.442 3.786 -0.344 RESID 101 (R): CA 54.187 54.187 56.258 -2.071 RESID 101 (R): CB 27.859 27.859 30.436 -2.577 RESID 101 (R): H 8.798 8.798 7.737 1.061 RESID 102 (H): N 112.990 112.990 116.772 -3.782 RESID 102 (H): HA 4.353 4.353 4.502 -0.149 RESID 102 (H): CA 51.683 51.683 55.063 -3.380 RESID 102 (H): CB 29.524 29.524 29.837 -0.313 RESID 102 (H): H 5.928 5.928 7.372 -1.444 RESID 103 (F): N 106.623 106.623 118.412 -11.789 RESID 103 (F): HA 3.393 3.393 4.137 -0.744 RESID 103 (F): CA 57.875 57.875 58.653 -0.778 RESID 103 (F): CB 33.351 33.351 36.693 -3.342 RESID 103 (F): H 6.660 6.660 7.419 -0.759 RESID 104 (L): N 123.743 123.743 120.034 3.709 RESID 104 (L): HA 4.248 4.248 4.538 -0.290 RESID 104 (L): CA 52.850 52.850 53.768 -0.918 RESID 104 (L): CB 38.257 38.257 43.028 -4.771 RESID 104 (L): H 10.737 10.737 7.765 2.972 RESID 105 (T): N 113.822 113.822 117.244 -3.422 RESID 105 (T): HA 4.313 4.313 4.325 -0.012 RESID 105 (T): CA 59.658 59.658 63.236 -3.578 RESID 105 (T): CB 66.210 66.210 69.187 -2.977 RESID 105 (T): H 9.213 9.213 8.310 0.903 RESID 106 (E): N 123.871 123.871 120.209 3.662 RESID 106 (E): HA 4.613 4.613 4.741 -0.128 RESID 106 (E): CB 24.135 24.135 30.224 -6.089 RESID 106 (E): H 7.734 7.734 7.701 0.033 RESID 107 (P): HA 4.264 4.264 4.504 -0.240 RESID 107 (P): CA 61.464 61.464 62.816 -1.352 RESID 107 (P): CB 29.803 29.803 32.544 -2.740 RESID 108 (V): N 120.628 120.628 119.419 1.209 RESID 108 (V): CA 57.808 57.808 61.141 -3.333 RESID 108 (V): CB 32.190 32.190 34.660 -2.470 RESID 108 (V): H 8.137 8.137 8.119 0.018 RESID 109 (E): N 128.850 128.850 127.096 1.754 RESID 109 (E): HA 4.439 4.439 4.602 -0.163 RESID 109 (E): CA 53.908 53.908 55.777 -1.869 RESID 109 (E): CB 28.447 28.447 30.974 -2.527 RESID 109 (E): H 9.095 9.095 8.537 0.558 N HA C CA CB H RESID 3 (L): -0.165 -0.417 ----- -2.030 -3.556 -0.346 RESID 4 (L): 1.053 -0.139 ----- -2.580 -3.185 -0.068 RESID 5 (S): 2.962 0.008 ----- -0.493 -4.831 0.596 RESID 6 (T): 2.532 -0.318 ----- -2.366 -2.778 -0.889 RESID 7 (D): -1.117 -0.080 ----- -2.089 -4.186 1.461 RESID 8 (I): 3.555 0.021 ----- -2.561 -1.419 0.525 RESID 9 (W): 4.604 -0.543 ----- -0.089 -1.624 0.754 RESID 10 (V): 0.820 -0.397 ----- -2.490 -1.688 1.324 RESID 11 (A): -1.369 -0.095 ----- -2.943 -2.932 -0.577 RESID 12 (A): -1.519 -0.137 ----- -2.914 -3.460 -0.412 RESID 13 (L): 2.473 -0.468 ----- -2.466 -3.465 -0.945 RESID 14 (I): -1.118 -0.692 ----- -1.403 -1.593 -0.328 RESID 15 (R): -1.313 -0.122 ----- -2.186 -2.492 -0.611 RESID 16 (R): 1.209 -0.632 ----- 0.237 -2.564 -0.058 RESID 17 (A): -0.026 -0.020 ----- 7.976 -2.576 -0.430 RESID 18 (E): -1.097 -0.202 ----- -2.264 -2.465 0.742 RESID 19 (L): 2.451 -0.009 ----- -1.737 -2.338 0.365 RESID 20 (G): -0.248 ----- ----- -2.155 ----- -0.363 RESID 21 (G): -1.337 ----- ----- -2.382 ----- -0.226 RESID 22 (A): 2.584 -0.037 ----- -2.724 -2.805 0.694 RESID 23 (F): -3.265 -0.054 ----- -2.928 -3.676 -0.079 RESID 24 (A): 0.396 0.062 ----- -3.613 -1.046 0.509 RESID 25 (T): 1.387 -0.022 ----- -3.447 -1.460 0.453 RESID 26 (V): 3.495 -0.457 ----- -1.083 -4.467 0.398 RESID 27 (A): 2.787 -0.291 ----- -1.127 -4.115 -0.820 RESID 28 (R): -1.433 -0.136 ----- -2.289 -2.733 0.324 RESID 29 (K): 3.275 -0.503 ----- -2.086 -1.429 0.125 RESID 30 (G): ----- ----- ----- -2.735 ----- ----- RESID 31 (D): 0.249 -0.103 ----- -2.113 -1.601 0.380 RESID 32 (A): 3.194 -0.131 ----- -1.622 -2.257 0.135 RESID 33 (R): -4.474 0.128 ----- -2.827 -3.268 -1.159 RESID 34 (A): 0.155 -0.031 ----- -2.360 -1.621 0.670 RESID 35 (G): -0.402 ----- ----- 0.630 ----- -0.108 RESID 36 (A): 2.805 -0.227 ----- -2.365 -3.415 0.683 RESID 37 (V): -2.418 0.129 ----- ----- -0.973 -0.398 RESID 38 (L): -2.042 0.518 ----- -3.045 -1.145 -0.237 RESID 39 (V): -2.913 0.305 ----- -3.060 -0.905 -0.233 RESID 40 (K): 0.549 0.259 ----- -6.673 -3.542 0.351 RESID 41 (A): 1.875 -0.219 ----- 1.839 -4.920 0.102 RESID 42 (V): 4.651 -0.154 ----- -1.391 -2.057 0.546 RESID 43 (D): -0.659 0.037 ----- -4.745 -3.302 0.026 RESID 44 (R): -3.738 0.019 ----- -3.067 -2.229 -0.393 RESID 45 (R): 2.444 -0.081 ----- -1.544 -2.486 0.659 RESID 46 (E): -1.210 0.017 ----- -3.611 -1.609 -0.938 RESID 47 (G): -0.242 ----- ----- -1.218 ----- 0.055 RESID 48 (T): -3.230 0.145 ----- -3.277 -0.347 0.087 RESID 49 (A): -5.490 0.211 ----- -2.733 -0.090 -0.212 RESID 50 (R): -4.020 0.023 ----- -3.337 0.567 -0.466 RESID 51 (L): -0.828 0.425 ----- -3.448 -0.660 -0.115 RESID 52 (F): 0.392 0.208 ----- -2.752 -1.925 0.156 RESID 53 (S): 0.045 0.137 ----- -3.179 -2.211 0.539 RESID 54 (E): -1.454 -0.746 ----- -2.095 2.707 0.459 RESID 55 (A): 3.665 -0.233 ----- -3.058 -1.472 1.048 RESID 56 (T): -0.022 -0.347 ----- -2.163 -3.011 -0.055 RESID 57 (R): -0.789 0.334 ----- -5.272 -0.384 0.047 RESID 58 (G): 1.379 ----- ----- -0.252 ----- 0.298 RESID 59 (D): -2.727 0.006 ----- -4.559 -3.152 -0.210 RESID 60 (G): 0.829 ----- ----- -1.918 ----- 0.076 RESID 61 (E): 0.929 -0.132 ----- -1.445 -2.464 -0.387 RESID 62 (R): -1.819 -0.449 ----- -3.160 -2.808 -0.340 RESID 63 (F): 1.041 0.157 ----- -2.648 -2.297 0.120 RESID 64 (W): -1.436 -0.142 ----- -2.210 0.094 0.609 RESID 65 (M): -2.139 0.221 ----- -4.424 -2.129 1.486 RESID 66 (Q): 2.978 0.592 ----- -1.861 0.514 0.070 RESID 67 (P): ----- -0.224 ----- -2.614 -2.014 ----- RESID 68 (V): -2.666 0.106 ----- -4.972 -0.390 1.158 RESID 69 (R): 1.133 -0.023 ----- -4.138 -4.526 -0.155 RESID 70 (S): 2.662 -0.017 ----- -3.047 -3.466 0.309 RESID 71 (T): 1.383 0.644 ----- -3.387 -2.340 -0.264 RESID 72 (F): 3.257 0.144 ----- -2.357 -5.747 0.675 RESID 73 (E): 1.902 -0.376 ----- -1.992 5.678 0.491 RESID 74 (P): ----- ----- ----- ----- -2.176 ----- RESID 75 (D): -1.717 -0.392 ----- -0.323 -3.924 -0.879 RESID 76 (L): 0.804 -0.249 ----- -3.327 -5.322 0.333 RESID 77 (D): 1.176 0.022 ----- -2.635 -3.513 0.282 RESID 78 (A): 0.000 0.158 ----- -2.468 -2.872 -0.416 RESID 79 (Y): -0.007 -0.150 ----- -2.517 -2.527 -0.979 RESID 80 (A): 1.365 -0.204 ----- -2.645 -2.694 0.405 RESID 81 (E): 0.089 -0.119 ----- -2.587 -2.688 0.390 RESID 82 (R): 0.376 -0.301 ----- -1.999 -5.056 -0.395 RESID 83 (A): 0.349 -0.222 ----- -2.401 -2.824 0.266 RESID 84 (A): 1.424 -0.345 ----- -2.291 -3.092 -0.048 RESID 85 (R): 0.378 -0.390 ----- -1.556 -3.381 -0.250 RESID 86 (I): -0.159 -0.452 ----- -1.237 -4.266 -0.362 RESID 87 (D): -4.935 -0.205 ----- -3.956 -2.321 0.051 RESID 88 (P): ----- 0.302 ----- -3.871 -2.350 ----- RESID 89 (D): 4.153 0.062 ----- ----- -0.768 -0.713 RESID 90 (I): -1.027 0.376 ----- -2.259 -0.945 -0.064 RESID 91 (W): -3.511 -0.239 ----- -3.400 -4.033 0.566 RESID 92 (V): -1.070 0.476 ----- -2.321 -2.833 0.635 RESID 93 (V): 1.694 -0.142 ----- -3.459 -1.915 -0.030 RESID 94 (E): -1.534 0.312 ----- -2.882 -2.026 0.095 RESID 95 (I): -1.183 0.271 ----- -1.346 0.510 0.354 RESID 96 (E): -0.181 0.195 ----- -2.948 -2.041 0.482 RESID 97 (D): -1.216 0.315 ----- -0.991 2.442 0.504 RESID 98 (R): 5.711 0.013 ----- -3.845 -3.103 0.052 RESID 99 (D): -0.212 0.263 ----- -1.616 -1.230 -0.852 RESID 100 (G): -0.803 ----- ----- -1.097 ----- -0.146 RESID 101 (R): 0.900 -0.344 ----- -2.071 -2.577 1.061 RESID 102 (H): -3.782 -0.149 ----- -3.380 -0.313 -1.444 RESID 103 (F): -11.789 -0.744 ----- -0.778 -3.342 -0.759 RESID 104 (L): 3.709 -0.290 ----- -0.918 -4.771 2.972 RESID 105 (T): -3.422 -0.012 ----- -3.578 -2.977 0.903 RESID 106 (E): 3.662 -0.128 ----- ----- -6.089 0.033 RESID 107 (P): ----- -0.240 ----- -1.352 -2.740 ----- RESID 108 (V): 1.209 ----- ----- -3.333 -2.470 0.018 RESID 109 (E): 1.754 -0.163 ----- -1.869 -2.527 0.558 DATA CS_STAT_INFO N RMS: 2.568 ppm Count: 102 Average Difference: -0.065 +/- 2.580 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 98 Average Difference: 0.084 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.809 ppm Count: 104 Average Difference: 2.319 +/- 1.593 ppm DATA CS_STAT_INFO CB RMS: 2.914 ppm Count: 100 Average Difference: 2.340 +/- 1.744 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 102 Average Difference: -0.101 +/- 0.635 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.380 4.380 4.703 -0.323 RESID 2 (M): CA 52.819 52.819 55.908 -3.090 RESID 2 (M): CB 30.830 30.830 33.882 -3.052 RESID 3 (L): N 123.960 123.960 125.411 -1.451 RESID 3 (L): HA 4.290 4.290 4.622 -0.332 RESID 3 (L): CA 52.670 52.670 54.793 -2.123 RESID 3 (L): CB 39.928 39.928 41.802 -1.874 RESID 3 (L): H 8.399 8.399 8.592 -0.193 RESID 4 (L): N 123.372 123.372 122.899 0.473 RESID 4 (L): HA 4.457 4.457 4.554 -0.097 RESID 4 (L): CA 51.647 51.647 53.666 -2.019 RESID 4 (L): CB 41.002 41.002 42.632 -1.630 RESID 4 (L): H 8.134 8.134 8.220 -0.086 RESID 5 (S): N 117.439 117.439 112.256 5.183 RESID 5 (S): HA 4.628 4.628 4.462 0.166 RESID 5 (S): CA 56.192 56.192 56.465 -0.273 RESID 5 (S): CB 61.291 61.291 65.281 -3.990 RESID 5 (S): H 8.075 8.075 7.439 0.636 RESID 6 (T): N 121.297 121.297 119.182 2.115 RESID 6 (T): HA 3.713 3.713 4.093 -0.380 RESID 6 (T): CA 64.981 64.981 67.094 -2.113 RESID 6 (T): CB 65.860 65.860 68.561 -2.701 RESID 6 (T): H 7.681 7.681 8.463 -0.782 RESID 7 (D): N 119.550 119.550 120.026 -0.476 RESID 7 (D): HA 3.742 3.742 3.801 -0.059 RESID 7 (D): CA 54.997 54.997 56.978 -1.981 RESID 7 (D): CB 36.792 36.792 40.776 -3.984 RESID 7 (D): H 9.044 9.044 7.657 1.387 RESID 8 (I): N 123.495 123.495 119.592 3.903 RESID 8 (I): HA 3.721 3.721 3.675 0.046 RESID 8 (I): CA 60.975 60.975 63.469 -2.494 RESID 8 (I): CB 35.127 35.127 36.566 -1.439 RESID 8 (I): H 7.749 7.749 7.074 0.675 RESID 9 (W): N 124.446 124.446 119.725 4.721 RESID 9 (W): HA 3.844 3.844 4.368 -0.524 RESID 9 (W): CA 60.136 60.136 60.680 -0.544 RESID 9 (W): CB 26.975 26.975 28.519 -1.544 RESID 9 (W): H 8.232 8.232 7.233 0.999 RESID 10 (V): N 121.207 121.207 120.213 0.994 RESID 10 (V): HA 3.165 3.165 3.524 -0.359 RESID 10 (V): CA 64.235 64.235 66.750 -2.515 RESID 10 (V): CB 29.016 29.016 31.205 -2.189 RESID 10 (V): H 9.240 9.240 7.944 1.296 RESID 11 (A): N 120.679 120.679 122.201 -1.522 RESID 11 (A): HA 3.849 3.849 3.872 -0.023 RESID 11 (A): CA 52.479 52.479 55.286 -2.807 RESID 11 (A): CB 15.145 15.145 18.024 -2.879 RESID 11 (A): H 7.718 7.718 8.014 -0.296 RESID 12 (A): N 120.217 120.217 121.481 -1.264 RESID 12 (A): HA 3.905 3.905 4.036 -0.131 RESID 12 (A): CA 51.996 51.996 54.941 -2.945 RESID 12 (A): CB 14.939 14.939 18.369 -3.430 RESID 12 (A): H 7.642 7.642 7.911 -0.269 RESID 13 (L): N 122.821 122.821 120.629 2.192 RESID 13 (L): HA 3.545 3.545 4.066 -0.521 RESID 13 (L): CA 55.541 55.541 57.878 -2.337 RESID 13 (L): CB 38.449 38.449 42.002 -3.553 RESID 13 (L): H 7.320 7.320 8.163 -0.843 RESID 14 (I): N 117.258 117.258 119.112 -1.854 RESID 14 (I): HA 3.052 3.052 3.588 -0.536 RESID 14 (I): CA 62.205 62.205 64.349 -2.144 RESID 14 (I): CB 34.777 34.777 36.436 -1.659 RESID 14 (I): H 8.105 8.105 8.201 -0.096 RESID 15 (R): N 117.921 117.921 120.306 -2.385 RESID 15 (R): HA 3.960 3.960 3.843 0.117 RESID 15 (R): CA 56.068 56.068 60.072 -4.004 RESID 15 (R): CB 27.302 27.302 30.020 -2.718 RESID 15 (R): H 7.574 7.574 7.874 -0.300 RESID 16 (R): N 118.635 118.635 119.099 -0.464 RESID 16 (R): HA 3.701 3.701 3.844 -0.143 RESID 16 (R): CA 57.654 57.654 59.030 -1.376 RESID 16 (R): CB 28.131 28.131 29.931 -1.800 RESID 16 (R): H 7.832 7.832 8.251 -0.419 RESID 17 (A): N 122.335 122.335 121.538 0.797 RESID 17 (A): HA 3.052 3.052 2.793 0.259 RESID 17 (A): CA 62.360 62.360 54.358 8.002 RESID 17 (A): CB 15.553 15.553 17.871 -2.318 RESID 17 (A): H 7.856 7.856 7.881 -0.025 RESID 18 (E): N 118.223 118.223 119.795 -1.572 RESID 18 (E): HA 3.991 3.991 4.227 -0.236 RESID 18 (E): CA 56.489 56.489 58.752 -2.263 RESID 18 (E): CB 26.786 26.786 29.514 -2.728 RESID 18 (E): H 8.303 8.303 8.168 0.135 RESID 19 (L): N 122.454 122.454 119.985 2.469 RESID 19 (L): HA 4.004 4.004 4.080 -0.076 RESID 19 (L): CA 54.857 54.857 57.310 -2.454 RESID 19 (L): CB 39.115 39.115 41.458 -2.342 RESID 19 (L): H 8.402 8.402 8.301 0.101 RESID 20 (G): N 105.446 105.446 104.007 1.439 RESID 20 (G): CA 42.743 42.743 44.689 -1.946 RESID 20 (G): H 7.468 7.468 7.417 0.051 RESID 21 (G): N 107.714 107.714 107.950 -0.236 RESID 21 (G): CA 42.627 42.627 44.954 -2.327 RESID 21 (G): H 7.754 7.754 7.731 0.023 RESID 22 (A): N 123.725 123.725 123.023 0.702 RESID 22 (A): HA 4.664 4.664 4.341 0.323 RESID 22 (A): CA 48.238 48.238 51.897 -3.659 RESID 22 (A): CB 19.283 19.283 20.552 -1.269 RESID 22 (A): H 8.012 8.012 7.515 0.497 RESID 23 (F): N 117.564 117.564 121.383 -3.819 RESID 23 (F): HA 4.839 4.839 4.739 0.100 RESID 23 (F): CA 53.762 53.762 57.562 -3.800 RESID 23 (F): CB 38.656 38.656 41.248 -2.592 RESID 23 (F): H 8.128 8.128 8.381 -0.253 RESID 24 (A): N 128.638 128.638 128.033 0.605 RESID 24 (A): HA 5.452 5.452 5.204 0.248 RESID 24 (A): CA 47.511 47.511 51.062 -3.551 RESID 24 (A): CB 21.378 21.378 22.528 -1.150 RESID 24 (A): H 8.542 8.542 8.046 0.496 RESID 25 (T): N 115.207 115.207 113.685 1.522 RESID 25 (T): HA 4.394 4.394 4.513 -0.119 RESID 25 (T): CA 57.830 57.830 60.996 -3.166 RESID 25 (T): CB 69.095 69.095 71.120 -2.025 RESID 25 (T): H 9.003 9.003 8.602 0.401 RESID 26 (V): N 125.712 125.712 123.534 2.178 RESID 26 (V): HA 4.182 4.182 4.612 -0.430 RESID 26 (V): CA 60.486 60.486 62.575 -2.089 RESID 26 (V): CB 28.548 28.548 32.102 -3.554 RESID 26 (V): H 8.739 8.739 8.544 0.195 RESID 27 (A): N 134.206 134.206 131.116 3.090 RESID 27 (A): HA 4.245 4.245 4.383 -0.138 RESID 27 (A): CA 50.742 50.742 52.347 -1.605 RESID 27 (A): CB 16.531 16.531 19.358 -2.828 RESID 27 (A): H 8.412 8.412 9.155 -0.743 RESID 28 (R): N 117.751 117.751 118.198 -0.447 RESID 28 (R): HA 4.208 4.208 4.540 -0.332 RESID 28 (R): CA 53.658 53.658 55.110 -1.452 RESID 28 (R): CB 31.000 31.000 33.764 -2.764 RESID 28 (R): H 8.090 8.090 7.536 0.554 RESID 29 (K): N 128.417 128.417 120.628 7.789 RESID 29 (K): HA 3.109 3.109 3.659 -0.550 RESID 29 (K): CA 52.792 52.792 54.908 -2.116 RESID 29 (K): CB 30.289 30.289 34.055 -3.766 RESID 29 (K): H 8.536 8.536 8.306 0.230 RESID 30 (G): CA 40.858 40.858 43.292 -2.434 RESID 31 (D): N 120.477 120.477 120.764 -0.287 RESID 31 (D): HA 4.504 4.504 4.635 -0.131 RESID 31 (D): CA 52.637 52.637 54.870 -2.233 RESID 31 (D): CB 40.350 40.350 41.894 -1.544 RESID 31 (D): H 8.445 8.445 8.151 0.294 RESID 32 (A): N 133.865 133.865 129.950 3.915 RESID 32 (A): HA 4.369 4.369 4.421 -0.052 RESID 32 (A): CA 53.287 53.287 55.450 -2.163 RESID 32 (A): CB 17.055 17.055 19.222 -2.167 RESID 32 (A): H 9.236 9.236 8.946 0.290 RESID 33 (R): N 113.991 113.991 117.634 -3.643 RESID 33 (R): HA 4.414 4.414 4.312 0.102 RESID 33 (R): CA 55.785 55.785 58.069 -2.284 RESID 33 (R): CB 28.183 28.183 31.015 -2.832 RESID 33 (R): H 7.913 7.913 8.591 -0.678 RESID 34 (A): N 120.593 120.593 119.676 0.917 RESID 34 (A): HA 4.674 4.674 4.542 0.132 RESID 34 (A): CA 48.536 48.536 51.114 -2.578 RESID 34 (A): CB 17.814 17.814 19.552 -1.738 RESID 34 (A): H 8.306 8.306 7.805 0.501 RESID 35 (G): N 107.349 107.349 108.797 -1.448 RESID 35 (G): CA 44.450 44.450 45.301 -0.851 RESID 35 (G): H 7.715 7.715 7.914 -0.199 RESID 36 (A): N 127.073 127.073 125.536 1.537 RESID 36 (A): HA 4.358 4.358 4.647 -0.289 RESID 36 (A): CA 49.141 49.141 51.959 -2.818 RESID 36 (A): CB 16.967 16.967 20.131 -3.164 RESID 36 (A): H 8.935 8.935 8.254 0.681 RESID 37 (V): N 116.903 116.903 119.520 -2.617 RESID 37 (V): HA 4.749 4.749 4.989 -0.240 RESID 37 (V): CB 33.582 33.582 35.139 -1.557 RESID 37 (V): H 7.830 7.830 8.316 -0.486 RESID 38 (L): N 126.366 126.366 127.011 -0.645 RESID 38 (L): HA 5.531 5.531 5.309 0.222 RESID 38 (L): CA 50.875 50.875 53.398 -2.523 RESID 38 (L): CB 41.970 41.970 44.466 -2.496 RESID 38 (L): H 8.926 8.926 9.191 -0.265 RESID 39 (V): N 121.843 121.843 122.532 -0.689 RESID 39 (V): HA 4.879 4.879 4.538 0.341 RESID 39 (V): CA 58.343 58.343 61.148 -2.805 RESID 39 (V): CB 32.192 32.192 32.617 -0.425 RESID 39 (V): H 8.819 8.819 9.096 -0.277 RESID 40 (K): N 129.592 129.592 128.916 0.676 RESID 40 (K): HA 5.279 5.279 4.504 0.775 RESID 40 (K): CA 47.991 47.991 56.071 -8.080 RESID 40 (K): CB 31.682 31.682 34.292 -2.610 RESID 40 (K): H 9.438 9.438 8.879 0.559 RESID 41 (A): N 131.659 131.659 127.988 3.671 RESID 41 (A): HA 5.249 5.249 5.441 -0.192 RESID 41 (A): CA 51.816 51.816 50.774 1.042 RESID 41 (A): CB 17.645 17.645 23.032 -5.386 RESID 41 (A): H 9.349 9.349 8.645 0.704 RESID 42 (V): N 127.668 127.668 122.751 4.917 RESID 42 (V): HA 4.269 4.269 4.471 -0.202 RESID 42 (V): CA 59.621 59.621 61.940 -2.319 RESID 42 (V): CB 31.878 31.878 35.630 -3.752 RESID 42 (V): H 9.517 9.517 8.915 0.602 RESID 43 (D): N 127.524 127.524 129.150 -1.626 RESID 43 (D): HA 4.886 4.886 5.186 -0.300 RESID 43 (D): CA 49.630 49.630 53.881 -4.251 RESID 43 (D): CB 38.527 38.527 40.197 -1.670 RESID 43 (D): H 8.821 8.821 8.980 -0.159 RESID 44 (R): N 123.676 123.676 124.586 -0.910 RESID 44 (R): HA 4.095 4.095 4.084 0.011 RESID 44 (R): CA 54.671 54.671 57.654 -2.983 RESID 44 (R): CB 28.094 28.094 29.815 -1.721 RESID 44 (R): H 8.435 8.435 8.660 -0.225 RESID 45 (R): N 120.486 120.486 119.146 1.340 RESID 45 (R): HA 4.131 4.131 4.294 -0.163 RESID 45 (R): CA 56.607 56.607 58.216 -1.609 RESID 45 (R): CB 28.064 28.064 30.461 -2.397 RESID 45 (R): H 8.551 8.551 7.755 0.796 RESID 46 (E): N 116.189 116.189 117.189 -1.000 RESID 46 (E): HA 4.253 4.253 4.374 -0.121 RESID 46 (E): CA 53.438 53.438 56.384 -2.946 RESID 46 (E): CB 28.616 28.616 30.460 -1.845 RESID 46 (E): H 7.918 7.918 8.285 -0.367 RESID 47 (G): N 108.218 108.218 108.631 -0.413 RESID 47 (G): CA 43.970 43.970 45.638 -1.668 RESID 47 (G): H 8.159 8.159 8.371 -0.212 RESID 48 (T): N 109.683 109.683 113.052 -3.369 RESID 48 (T): HA 4.639 4.639 4.117 0.522 RESID 48 (T): CA 57.215 57.215 62.656 -5.441 RESID 48 (T): CB 69.275 69.275 69.143 0.132 RESID 48 (T): H 7.485 7.485 7.458 0.027 RESID 49 (A): N 122.571 122.571 126.889 -4.318 RESID 49 (A): HA 5.156 5.156 4.827 0.329 RESID 49 (A): CA 48.011 48.011 51.121 -3.110 RESID 49 (A): CB 21.004 21.004 22.424 -1.420 RESID 49 (A): H 8.530 8.530 8.597 -0.067 RESID 50 (R): N 115.654 115.654 118.894 -3.240 RESID 50 (R): HA 4.640 4.640 4.689 -0.049 RESID 50 (R): CA 51.506 51.506 53.415 -1.909 RESID 50 (R): CB 33.832 33.832 34.962 -1.130 RESID 50 (R): H 8.168 8.168 8.784 -0.616 RESID 51 (L): N 122.400 122.400 120.598 1.802 RESID 51 (L): HA 5.274 5.274 4.448 0.826 RESID 51 (L): CA 50.376 50.376 53.968 -3.592 RESID 51 (L): CB 44.159 44.159 45.651 -1.492 RESID 51 (L): H 8.213 8.213 8.265 -0.052 RESID 52 (F): N 124.579 124.579 121.257 3.322 RESID 52 (F): HA 5.550 5.550 5.507 0.043 RESID 52 (F): CA 53.674 53.674 56.078 -2.404 RESID 52 (F): CB 40.619 40.619 42.944 -2.325 RESID 52 (F): H 9.546 9.546 8.711 0.835 RESID 53 (S): N 115.953 115.953 116.157 -0.204 RESID 53 (S): HA 5.267 5.267 5.455 -0.188 RESID 53 (S): CA 53.513 53.513 55.833 -2.320 RESID 53 (S): CB 64.255 64.255 66.099 -1.844 RESID 53 (S): H 9.727 9.727 9.079 0.648 RESID 54 (E): N 124.987 124.987 124.948 0.039 RESID 54 (E): HA 3.608 3.608 4.719 -1.111 RESID 54 (E): CA 53.317 53.317 55.273 -1.956 RESID 54 (E): CB 32.677 32.677 30.445 2.232 RESID 54 (E): H 8.431 8.431 8.064 0.367 RESID 55 (A): N 127.789 127.789 122.980 4.809 RESID 55 (A): HA 4.260 4.260 4.451 -0.191 RESID 55 (A): CA 48.005 48.005 50.866 -2.861 RESID 55 (A): CB 19.682 19.682 21.868 -2.186 RESID 55 (A): H 8.430 8.430 7.733 0.697 RESID 56 (T): N 111.341 111.341 112.820 -1.479 RESID 56 (T): HA 5.038 5.038 5.294 -0.256 RESID 56 (T): CA 58.078 58.078 60.331 -2.253 RESID 56 (T): CB 68.505 68.505 71.093 -2.588 RESID 56 (T): H 7.923 7.923 8.127 -0.204 RESID 57 (R): N 124.295 124.295 124.250 0.045 RESID 57 (R): HA 4.587 4.587 4.422 0.165 RESID 57 (R): CA 52.325 52.325 56.105 -3.780 RESID 57 (R): CB 29.667 29.667 30.717 -1.050 RESID 57 (R): H 9.054 9.054 9.043 0.011 RESID 58 (G): N 109.220 109.220 107.274 1.946 RESID 58 (G): CA 44.596 44.596 45.965 -1.369 RESID 58 (G): H 8.706 8.706 8.676 0.030 RESID 59 (D): N 120.555 120.555 119.291 1.264 RESID 59 (D): HA 4.586 4.586 4.713 -0.127 RESID 59 (D): CA 50.369 50.369 52.723 -2.354 RESID 59 (D): CB 37.397 37.397 41.133 -3.736 RESID 59 (D): H 8.194 8.194 7.467 0.727 RESID 60 (G): N 107.833 107.833 108.455 -0.622 RESID 60 (G): CA 42.913 42.913 45.456 -2.543 RESID 60 (G): H 7.999 7.999 7.910 0.089 RESID 61 (E): N 121.205 121.205 120.192 1.013 RESID 61 (E): HA 4.186 4.186 4.135 0.051 RESID 61 (E): CA 53.994 53.994 56.017 -2.023 RESID 61 (E): CB 27.931 27.931 29.982 -2.051 RESID 61 (E): H 7.910 7.910 8.444 -0.534 RESID 62 (R): N 125.261 125.261 127.426 -2.165 RESID 62 (R): HA 4.812 4.812 4.952 -0.140 RESID 62 (R): CA 52.887 52.887 56.809 -3.922 RESID 62 (R): CB 28.918 28.918 31.428 -2.510 RESID 62 (R): H 8.219 8.219 8.458 -0.239 RESID 63 (F): N 120.777 120.777 119.014 1.763 RESID 63 (F): HA 4.879 4.879 4.854 0.025 RESID 63 (F): CA 52.800 52.800 54.727 -1.927 RESID 63 (F): CB 39.163 39.163 41.603 -2.440 RESID 63 (F): H 8.431 8.431 8.626 -0.195 RESID 64 (W): N 119.550 119.550 121.693 -2.143 RESID 64 (W): HA 5.026 5.026 5.130 -0.104 RESID 64 (W): CA 53.189 53.189 55.586 -2.397 RESID 64 (W): CB 29.883 29.883 29.818 0.065 RESID 64 (W): H 8.914 8.914 8.763 0.151 RESID 65 (M): N 118.324 118.324 121.241 -2.917 RESID 65 (M): HA 5.156 5.156 5.017 0.139 RESID 65 (M): CA 50.438 50.438 54.665 -4.227 RESID 65 (M): CB 32.296 32.296 34.452 -2.156 RESID 65 (M): H 9.282 9.282 8.868 0.413 RESID 66 (Q): N 119.469 119.469 118.895 0.574 RESID 66 (Q): HA 5.514 5.514 4.805 0.709 RESID 66 (Q): CA 49.965 49.965 52.283 -2.318 RESID 66 (Q): CB 28.500 28.500 28.533 -0.033 RESID 66 (Q): H 8.785 8.785 8.859 -0.074 RESID 67 (P): HA 4.121 4.121 4.379 -0.258 RESID 67 (P): CA 60.866 60.866 63.458 -2.592 RESID 67 (P): CB 30.037 30.037 31.880 -1.843 RESID 68 (V): N 119.433 119.433 119.872 -0.439 RESID 68 (V): HA 3.959 3.959 4.262 -0.303 RESID 68 (V): CA 57.834 57.834 60.658 -2.824 RESID 68 (V): CB 31.032 31.032 32.725 -1.693 RESID 68 (V): H 8.464 8.464 7.642 0.822 RESID 69 (R): N 127.119 127.119 128.794 -1.675 RESID 69 (R): HA 4.336 4.336 4.302 0.034 RESID 69 (R): CA 51.812 51.812 55.918 -4.106 RESID 69 (R): CB 25.923 25.923 28.527 -2.604 RESID 69 (R): H 8.519 8.519 8.825 -0.306 RESID 70 (S): N 115.574 115.574 114.718 0.856 RESID 70 (S): HA 4.598 4.598 4.631 -0.033 RESID 70 (S): CA 54.127 54.127 56.559 -2.432 RESID 70 (S): CB 62.189 62.189 64.310 -2.121 RESID 70 (S): H 7.955 7.955 7.839 0.116 RESID 71 (T): N 114.592 114.592 116.317 -1.725 RESID 71 (T): HA 5.244 5.244 4.555 0.689 RESID 71 (T): CA 58.147 58.147 61.216 -3.069 RESID 71 (T): CB 66.895 66.895 69.536 -2.641 RESID 71 (T): H 8.285 8.285 8.349 -0.064 RESID 72 (F): N 125.101 125.101 122.774 2.327 RESID 72 (F): HA 4.941 4.941 4.425 0.516 RESID 72 (F): CA 53.135 53.135 58.270 -5.135 RESID 72 (F): CB 36.931 36.931 39.712 -2.781 RESID 72 (F): H 8.649 8.649 7.530 1.119 RESID 73 (E): N 129.014 129.014 125.544 3.470 RESID 73 (E): HA 3.551 3.551 4.079 -0.528 RESID 73 (E): CA 59.415 59.415 61.332 -1.917 RESID 73 (E): CB 33.892 33.892 28.741 5.151 RESID 73 (E): H 9.018 9.018 9.058 -0.040 RESID 74 (P): CB 29.097 29.097 31.021 -1.924 RESID 75 (D): N 116.246 116.246 119.813 -3.567 RESID 75 (D): HA 4.450 4.450 4.678 -0.228 RESID 75 (D): CA 54.550 54.550 56.621 -2.071 RESID 75 (D): CB 37.741 37.741 41.505 -3.764 RESID 75 (D): H 7.493 7.493 7.989 -0.496 RESID 76 (L): N 121.503 121.503 120.449 1.054 RESID 76 (L): HA 3.986 3.986 4.151 -0.165 RESID 76 (L): CA 54.244 54.244 57.665 -3.421 RESID 76 (L): CB 37.239 37.239 42.231 -4.992 RESID 76 (L): H 7.651 7.651 7.566 0.085 RESID 77 (D): N 120.554 120.554 118.889 1.665 RESID 77 (D): HA 4.291 4.291 4.290 0.001 RESID 77 (D): CA 54.695 54.695 57.253 -2.558 RESID 77 (D): CB 37.194 37.194 40.912 -3.718 RESID 77 (D): H 8.117 8.117 8.368 -0.251 RESID 78 (A): N 121.953 121.953 121.501 0.452 RESID 78 (A): HA 4.143 4.143 4.077 0.066 RESID 78 (A): CA 52.370 52.370 54.661 -2.291 RESID 78 (A): CB 15.399 15.399 18.159 -2.760 RESID 78 (A): H 7.904 7.904 7.849 0.055 RESID 79 (Y): N 119.746 119.746 120.132 -0.386 RESID 79 (Y): HA 3.889 3.889 4.053 -0.164 RESID 79 (Y): CA 59.385 59.385 62.344 -2.959 RESID 79 (Y): CB 35.811 35.811 38.307 -2.496 RESID 79 (Y): H 7.422 7.422 8.116 -0.694 RESID 80 (A): N 122.107 122.107 117.673 4.434 RESID 80 (A): HA 3.770 3.770 4.238 -0.468 RESID 80 (A): CA 52.530 52.530 54.209 -1.679 RESID 80 (A): CB 15.378 15.378 17.754 -2.376 RESID 80 (A): H 8.376 8.376 8.239 0.137 RESID 81 (E): N 118.620 118.620 119.852 -1.232 RESID 81 (E): HA 3.844 3.844 4.077 -0.233 RESID 81 (E): CA 56.713 56.713 58.828 -2.115 RESID 81 (E): CB 26.879 26.879 29.736 -2.857 RESID 81 (E): H 8.149 8.149 7.495 0.654 RESID 82 (R): N 120.032 120.032 119.640 0.392 RESID 82 (R): HA 3.748 3.748 4.032 -0.284 RESID 82 (R): CA 56.787 56.787 58.851 -2.064 RESID 82 (R): CB 25.153 25.153 30.253 -5.101 RESID 82 (R): H 7.535 7.535 8.205 -0.670 RESID 83 (A): N 122.089 122.089 121.554 0.535 RESID 83 (A): HA 3.708 3.708 3.941 -0.233 RESID 83 (A): CA 52.325 52.325 55.190 -2.865 RESID 83 (A): CB 15.669 15.669 18.233 -2.564 RESID 83 (A): H 8.467 8.467 8.278 0.189 RESID 84 (A): N 118.529 118.529 118.399 0.130 RESID 84 (A): HA 4.242 4.242 4.454 -0.212 RESID 84 (A): CA 49.989 49.989 53.718 -3.729 RESID 84 (A): CB 15.181 15.181 18.480 -3.299 RESID 84 (A): H 7.517 7.517 8.217 -0.700 RESID 85 (R): N 117.478 117.478 117.063 0.415 RESID 85 (R): HA 3.987 3.987 4.179 -0.192 RESID 85 (R): CA 55.691 55.691 58.124 -2.433 RESID 85 (R): CB 27.586 27.586 30.684 -3.098 RESID 85 (R): H 7.278 7.278 7.669 -0.391 RESID 86 (I): N 118.079 118.079 117.451 0.628 RESID 86 (I): HA 3.747 3.747 4.176 -0.429 RESID 86 (I): CA 60.531 60.531 61.852 -1.321 RESID 86 (I): CB 36.213 36.213 39.361 -3.148 RESID 86 (I): H 7.286 7.286 7.397 -0.111 RESID 87 (D): N 117.833 117.833 120.634 -2.801 RESID 87 (D): HA 4.980 4.980 5.006 -0.026 RESID 87 (D): CA 47.642 47.642 51.669 -4.027 RESID 87 (D): CB 39.176 39.176 41.270 -2.094 RESID 87 (D): H 7.973 7.973 8.170 -0.197 RESID 88 (P): HA 4.641 4.641 4.346 0.295 RESID 88 (P): CA 60.549 60.549 64.160 -3.611 RESID 88 (P): CB 29.559 29.559 32.288 -2.729 RESID 89 (D): N 120.189 120.189 117.724 2.465 RESID 89 (D): HA 4.686 4.686 4.694 -0.008 RESID 89 (D): CB 39.373 39.373 40.747 -1.374 RESID 89 (D): H 7.960 7.960 8.304 -0.344 RESID 90 (I): N 120.372 120.372 121.685 -1.313 RESID 90 (I): HA 4.555 4.555 4.292 0.263 RESID 90 (I): CA 60.022 60.022 61.841 -1.819 RESID 90 (I): CB 38.198 38.198 39.285 -1.087 RESID 90 (I): H 7.234 7.234 7.362 -0.128 RESID 91 (W): N 122.596 122.596 127.746 -5.150 RESID 91 (W): HA 4.889 4.889 4.824 0.065 RESID 91 (W): CA 52.667 52.667 56.478 -3.811 RESID 91 (W): CB 28.630 28.630 31.222 -2.592 RESID 91 (W): H 9.295 9.295 9.212 0.083 RESID 92 (V): N 118.958 118.958 123.434 -4.476 RESID 92 (V): HA 5.148 5.148 4.482 0.666 RESID 92 (V): CA 59.397 59.397 61.729 -2.332 RESID 92 (V): CB 31.825 31.825 32.686 -0.861 RESID 92 (V): H 9.040 9.040 8.775 0.265 RESID 93 (V): N 129.129 129.129 128.873 0.256 RESID 93 (V): HA 4.769 4.769 4.693 0.076 RESID 93 (V): CA 57.315 57.315 62.016 -4.701 RESID 93 (V): CB 32.548 32.548 33.236 -0.688 RESID 93 (V): H 9.201 9.201 9.219 -0.018 RESID 94 (E): N 126.192 126.192 125.837 0.355 RESID 94 (E): HA 5.412 5.412 5.346 0.066 RESID 94 (E): CA 51.764 51.764 54.691 -2.927 RESID 94 (E): CB 29.584 29.584 33.461 -3.877 RESID 94 (E): H 9.161 9.161 9.009 0.152 RESID 95 (I): N 125.285 125.285 123.729 1.556 RESID 95 (I): HA 4.771 4.771 4.737 0.034 RESID 95 (I): CA 57.319 57.319 59.140 -1.821 RESID 95 (I): CB 38.475 38.475 40.289 -1.814 RESID 95 (I): H 9.347 9.347 8.492 0.855 RESID 96 (E): N 128.539 128.539 126.719 1.820 RESID 96 (E): HA 5.155 5.155 5.178 -0.023 RESID 96 (E): CA 52.551 52.551 55.251 -2.700 RESID 96 (E): CB 29.061 29.061 32.396 -3.335 RESID 96 (E): H 9.390 9.390 9.301 0.089 RESID 97 (D): N 123.516 123.516 123.935 -0.419 RESID 97 (D): HA 5.319 5.319 4.975 0.344 RESID 97 (D): CA 50.769 50.769 52.242 -1.473 RESID 97 (D): CB 45.837 45.837 43.414 2.423 RESID 97 (D): H 8.582 8.582 8.391 0.191 RESID 98 (R): N 127.597 127.597 124.826 2.771 RESID 98 (R): HA 4.071 4.071 4.136 -0.065 RESID 98 (R): CA 56.486 56.486 59.986 -3.500 RESID 98 (R): CB 27.570 27.570 30.522 -2.952 RESID 98 (R): H 8.914 8.914 8.837 0.077 RESID 99 (D): N 115.196 115.196 115.831 -0.635 RESID 99 (D): HA 4.978 4.978 4.569 0.409 RESID 99 (D): CA 51.008 51.008 54.788 -3.780 RESID 99 (D): CB 39.782 39.782 41.970 -2.188 RESID 99 (D): H 7.379 7.379 8.301 -0.922 RESID 100 (G): N 106.976 106.976 107.799 -0.823 RESID 100 (G): CA 44.633 44.633 45.251 -0.618 RESID 100 (G): H 7.481 7.481 7.640 -0.159 RESID 101 (R): N 120.072 120.072 119.550 0.522 RESID 101 (R): HA 3.442 3.442 3.941 -0.499 RESID 101 (R): CA 54.187 54.187 53.971 0.216 RESID 101 (R): CB 27.859 27.859 32.231 -4.372 RESID 101 (R): H 8.798 8.798 7.452 1.346 RESID 102 (H): N 112.990 112.990 116.707 -3.717 RESID 102 (H): HA 4.353 4.353 4.721 -0.368 RESID 102 (H): CA 51.683 51.683 55.540 -3.857 RESID 102 (H): CB 29.524 29.524 31.151 -1.627 RESID 102 (H): H 5.928 5.928 7.993 -2.065 RESID 103 (F): N 106.623 106.623 115.752 -9.129 RESID 103 (F): HA 3.393 3.393 4.060 -0.667 RESID 103 (F): CA 57.875 57.875 58.834 -0.959 RESID 103 (F): CB 33.351 33.351 36.779 -3.428 RESID 103 (F): H 6.660 6.660 7.551 -0.891 RESID 104 (L): N 123.743 123.743 117.767 5.976 RESID 104 (L): HA 4.248 4.248 4.284 -0.036 RESID 104 (L): CA 52.850 52.850 55.509 -2.659 RESID 104 (L): CB 38.257 38.257 42.199 -3.942 RESID 104 (L): H 10.737 10.737 7.879 2.858 RESID 105 (T): N 113.822 113.822 113.601 0.221 RESID 105 (T): HA 4.313 4.313 4.562 -0.249 RESID 105 (T): CA 59.658 59.658 62.301 -2.643 RESID 105 (T): CB 66.210 66.210 69.614 -3.404 RESID 105 (T): H 9.213 9.213 8.332 0.881 RESID 106 (E): N 123.871 123.871 121.214 2.657 RESID 106 (E): HA 4.613 4.613 4.744 -0.131 RESID 106 (E): CB 24.135 24.135 30.150 -6.015 RESID 106 (E): H 7.734 7.734 8.056 -0.322 RESID 107 (P): HA 4.264 4.264 4.470 -0.206 RESID 107 (P): CA 61.464 61.464 63.239 -1.775 RESID 107 (P): CB 29.803 29.803 32.404 -2.601 RESID 108 (V): N 120.628 120.628 121.228 -0.600 RESID 108 (V): CA 57.808 57.808 59.746 -1.938 RESID 108 (V): CB 32.190 32.190 35.686 -3.496 RESID 108 (V): H 8.137 8.137 8.181 -0.043 RESID 109 (E): N 128.850 128.850 126.133 2.717 RESID 109 (E): HA 4.439 4.439 4.814 -0.375 RESID 109 (E): CA 53.908 53.908 54.894 -0.986 RESID 109 (E): CB 28.447 28.447 31.981 -3.534 RESID 109 (E): H 9.095 9.095 9.126 -0.031 N HA C CA CB H RESID 3 (L): -1.451 -0.332 ----- -2.123 -1.874 -0.193 RESID 4 (L): 0.473 -0.097 ----- -2.019 -1.630 -0.086 RESID 5 (S): 5.183 0.166 ----- -0.273 -3.990 0.636 RESID 6 (T): 2.115 -0.380 ----- -2.113 -2.701 -0.782 RESID 7 (D): -0.476 -0.059 ----- -1.981 -3.984 1.387 RESID 8 (I): 3.903 0.046 ----- -2.494 -1.439 0.675 RESID 9 (W): 4.721 -0.524 ----- -0.544 -1.544 0.999 RESID 10 (V): 0.994 -0.359 ----- -2.515 -2.189 1.296 RESID 11 (A): -1.522 -0.023 ----- -2.807 -2.879 -0.296 RESID 12 (A): -1.264 -0.131 ----- -2.945 -3.430 -0.269 RESID 13 (L): 2.192 -0.521 ----- -2.337 -3.553 -0.843 RESID 14 (I): -1.854 -0.536 ----- -2.144 -1.659 -0.096 RESID 15 (R): -2.385 0.117 ----- -4.004 -2.718 -0.300 RESID 16 (R): -0.464 -0.143 ----- -1.376 -1.800 -0.419 RESID 17 (A): 0.797 0.259 ----- 8.002 -2.318 -0.025 RESID 18 (E): -1.572 -0.236 ----- -2.263 -2.728 0.135 RESID 19 (L): 2.469 -0.076 ----- -2.454 -2.342 0.101 RESID 20 (G): 1.439 ----- ----- -1.946 ----- 0.051 RESID 21 (G): -0.236 ----- ----- -2.327 ----- 0.023 RESID 22 (A): 0.702 0.323 ----- -3.659 -1.269 0.497 RESID 23 (F): -3.819 0.100 ----- -3.800 -2.592 -0.253 RESID 24 (A): 0.605 0.248 ----- -3.551 -1.150 0.496 RESID 25 (T): 1.522 -0.119 ----- -3.166 -2.025 0.401 RESID 26 (V): 2.178 -0.430 ----- -2.089 -3.554 0.195 RESID 27 (A): 3.090 -0.138 ----- -1.605 -2.828 -0.743 RESID 28 (R): -0.447 -0.332 ----- -1.452 -2.764 0.554 RESID 29 (K): 7.789 -0.550 ----- -2.116 -3.766 0.230 RESID 30 (G): ----- ----- ----- -2.434 ----- ----- RESID 31 (D): -0.287 -0.131 ----- -2.233 -1.544 0.294 RESID 32 (A): 3.915 -0.052 ----- -2.163 -2.167 0.290 RESID 33 (R): -3.643 0.102 ----- -2.284 -2.832 -0.678 RESID 34 (A): 0.917 0.132 ----- -2.578 -1.738 0.501 RESID 35 (G): -1.448 ----- ----- -0.851 ----- -0.199 RESID 36 (A): 1.537 -0.289 ----- -2.818 -3.164 0.681 RESID 37 (V): -2.617 -0.240 ----- ----- -1.557 -0.486 RESID 38 (L): -0.645 0.222 ----- -2.523 -2.496 -0.265 RESID 39 (V): -0.689 0.341 ----- -2.805 -0.425 -0.277 RESID 40 (K): 0.676 0.775 ----- -8.080 -2.610 0.559 RESID 41 (A): 3.671 -0.192 ----- 1.042 -5.386 0.704 RESID 42 (V): 4.917 -0.202 ----- -2.319 -3.752 0.602 RESID 43 (D): -1.626 -0.300 ----- -4.251 -1.670 -0.159 RESID 44 (R): -0.910 0.011 ----- -2.983 -1.721 -0.225 RESID 45 (R): 1.340 -0.163 ----- -1.609 -2.397 0.796 RESID 46 (E): -1.000 -0.121 ----- -2.946 -1.845 -0.367 RESID 47 (G): -0.413 ----- ----- -1.668 ----- -0.212 RESID 48 (T): -3.369 0.522 ----- -5.441 0.132 0.027 RESID 49 (A): -4.318 0.329 ----- -3.110 -1.420 -0.067 RESID 50 (R): -3.240 -0.049 ----- -1.909 -1.130 -0.616 RESID 51 (L): 1.802 0.826 ----- -3.592 -1.492 -0.052 RESID 52 (F): 3.322 0.043 ----- -2.404 -2.325 0.835 RESID 53 (S): -0.204 -0.188 ----- -2.320 -1.844 0.648 RESID 54 (E): 0.039 -1.111 ----- -1.956 2.232 0.367 RESID 55 (A): 4.809 -0.191 ----- -2.861 -2.186 0.697 RESID 56 (T): -1.479 -0.256 ----- -2.253 -2.588 -0.204 RESID 57 (R): 0.045 0.165 ----- -3.780 -1.050 0.011 RESID 58 (G): 1.946 ----- ----- -1.369 ----- 0.030 RESID 59 (D): 1.264 -0.127 ----- -2.354 -3.736 0.727 RESID 60 (G): -0.622 ----- ----- -2.543 ----- 0.089 RESID 61 (E): 1.013 0.051 ----- -2.023 -2.051 -0.534 RESID 62 (R): -2.165 -0.140 ----- -3.922 -2.510 -0.239 RESID 63 (F): 1.763 0.025 ----- -1.927 -2.440 -0.195 RESID 64 (W): -2.143 -0.104 ----- -2.397 0.065 0.151 RESID 65 (M): -2.917 0.139 ----- -4.227 -2.156 0.413 RESID 66 (Q): 0.574 0.709 ----- -2.318 -0.033 -0.074 RESID 67 (P): ----- -0.258 ----- -2.592 -1.843 ----- RESID 68 (V): -0.439 -0.303 ----- -2.824 -1.693 0.822 RESID 69 (R): -1.675 0.034 ----- -4.106 -2.604 -0.306 RESID 70 (S): 0.856 -0.033 ----- -2.432 -2.121 0.116 RESID 71 (T): -1.725 0.689 ----- -3.069 -2.641 -0.064 RESID 72 (F): 2.327 0.516 ----- -5.135 -2.781 1.119 RESID 73 (E): 3.470 -0.528 ----- -1.917 5.151 -0.040 RESID 74 (P): ----- ----- ----- ----- -1.924 ----- RESID 75 (D): -3.567 -0.228 ----- -2.071 -3.764 -0.496 RESID 76 (L): 1.054 -0.165 ----- -3.421 -4.992 0.085 RESID 77 (D): 1.665 0.001 ----- -2.558 -3.718 -0.251 RESID 78 (A): 0.452 0.066 ----- -2.291 -2.760 0.055 RESID 79 (Y): -0.386 -0.164 ----- -2.959 -2.496 -0.694 RESID 80 (A): 4.434 -0.468 ----- -1.679 -2.376 0.137 RESID 81 (E): -1.232 -0.233 ----- -2.115 -2.857 0.654 RESID 82 (R): 0.392 -0.284 ----- -2.064 -5.101 -0.670 RESID 83 (A): 0.535 -0.233 ----- -2.865 -2.564 0.189 RESID 84 (A): 0.130 -0.212 ----- -3.729 -3.299 -0.700 RESID 85 (R): 0.415 -0.192 ----- -2.433 -3.098 -0.391 RESID 86 (I): 0.628 -0.429 ----- -1.321 -3.148 -0.111 RESID 87 (D): -2.801 -0.026 ----- -4.027 -2.094 -0.197 RESID 88 (P): ----- 0.295 ----- -3.611 -2.729 ----- RESID 89 (D): 2.465 -0.008 ----- ----- -1.374 -0.344 RESID 90 (I): -1.313 0.263 ----- -1.819 -1.087 -0.128 RESID 91 (W): -5.150 0.065 ----- -3.811 -2.592 0.083 RESID 92 (V): -4.476 0.666 ----- -2.332 -0.861 0.265 RESID 93 (V): 0.256 0.076 ----- -4.701 -0.688 -0.018 RESID 94 (E): 0.355 0.066 ----- -2.927 -3.877 0.152 RESID 95 (I): 1.556 0.034 ----- -1.821 -1.814 0.855 RESID 96 (E): 1.820 -0.023 ----- -2.700 -3.335 0.089 RESID 97 (D): -0.419 0.344 ----- -1.473 2.423 0.191 RESID 98 (R): 2.771 -0.065 ----- -3.500 -2.952 0.077 RESID 99 (D): -0.635 0.409 ----- -3.780 -2.188 -0.922 RESID 100 (G): -0.823 ----- ----- -0.618 ----- -0.159 RESID 101 (R): 0.522 -0.499 ----- 0.216 -4.372 1.346 RESID 102 (H): -3.717 -0.368 ----- -3.857 -1.627 -2.065 RESID 103 (F): -9.129 -0.667 ----- -0.959 -3.428 -0.891 RESID 104 (L): 5.976 -0.036 ----- -2.659 -3.942 2.858 RESID 105 (T): 0.221 -0.249 ----- -2.643 -3.404 0.881 RESID 106 (E): 2.657 -0.131 ----- ----- -6.015 -0.322 RESID 107 (P): ----- -0.206 ----- -1.775 -2.601 ----- RESID 108 (V): -0.600 ----- ----- -1.938 -3.496 -0.043 RESID 109 (E): 2.717 -0.375 ----- -0.986 -3.534 -0.031 DATA CS_STAT_INFO N RMS: 2.577 ppm Count: 102 Average Difference: -0.236 +/- 2.579 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 98 Average Difference: 0.065 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.901 ppm Count: 104 Average Difference: 2.449 +/- 1.563 ppm DATA CS_STAT_INFO CB RMS: 2.755 ppm Count: 100 Average Difference: 2.318 +/- 1.496 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 102 Average Difference: -0.079 +/- 0.611 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.380 4.380 4.890 -0.510 RESID 2 (M): CA 52.819 52.819 55.212 -2.393 RESID 2 (M): CB 30.830 30.830 34.374 -3.544 RESID 3 (L): N 123.960 123.960 124.031 -0.071 RESID 3 (L): HA 4.290 4.290 4.661 -0.371 RESID 3 (L): CA 52.670 52.670 54.742 -2.072 RESID 3 (L): CB 39.928 39.928 42.418 -2.490 RESID 3 (L): H 8.399 8.399 8.685 -0.286 RESID 4 (L): N 123.372 123.372 121.600 1.772 RESID 4 (L): HA 4.457 4.457 4.005 0.452 RESID 4 (L): CA 51.647 51.647 55.224 -3.576 RESID 4 (L): CB 41.002 41.002 41.913 -0.911 RESID 4 (L): H 8.134 8.134 8.140 -0.006 RESID 5 (S): N 117.439 117.439 117.330 0.109 RESID 5 (S): HA 4.628 4.628 4.295 0.333 RESID 5 (S): CA 56.192 56.192 57.025 -0.833 RESID 5 (S): CB 61.291 61.291 65.615 -4.324 RESID 5 (S): H 8.075 8.075 7.731 0.344 RESID 6 (T): N 121.297 121.297 118.547 2.750 RESID 6 (T): HA 3.713 3.713 3.970 -0.257 RESID 6 (T): CA 64.981 64.981 67.295 -2.314 RESID 6 (T): CB 65.860 65.860 68.656 -2.796 RESID 6 (T): H 7.681 7.681 8.510 -0.829 RESID 7 (D): N 119.550 119.550 120.595 -1.045 RESID 7 (D): HA 3.742 3.742 3.604 0.138 RESID 7 (D): CA 54.997 54.997 57.035 -2.038 RESID 7 (D): CB 36.792 36.792 40.883 -4.090 RESID 7 (D): H 9.044 9.044 7.635 1.409 RESID 8 (I): N 123.495 123.495 119.561 3.934 RESID 8 (I): HA 3.721 3.721 3.673 0.048 RESID 8 (I): CA 60.975 60.975 63.421 -2.446 RESID 8 (I): CB 35.127 35.127 36.471 -1.343 RESID 8 (I): H 7.749 7.749 7.256 0.493 RESID 9 (W): N 124.446 124.446 119.493 4.953 RESID 9 (W): HA 3.844 3.844 4.356 -0.512 RESID 9 (W): CA 60.136 60.136 60.224 -0.088 RESID 9 (W): CB 26.975 26.975 28.268 -1.293 RESID 9 (W): H 8.232 8.232 7.198 1.034 RESID 10 (V): N 121.207 121.207 120.608 0.599 RESID 10 (V): HA 3.165 3.165 3.552 -0.387 RESID 10 (V): CA 64.235 64.235 66.830 -2.595 RESID 10 (V): CB 29.016 29.016 30.890 -1.874 RESID 10 (V): H 9.240 9.240 7.641 1.599 RESID 11 (A): N 120.679 120.679 121.413 -0.734 RESID 11 (A): HA 3.849 3.849 3.931 -0.082 RESID 11 (A): CA 52.479 52.479 55.431 -2.952 RESID 11 (A): CB 15.145 15.145 17.965 -2.820 RESID 11 (A): H 7.718 7.718 8.264 -0.546 RESID 12 (A): N 120.217 120.217 121.146 -0.929 RESID 12 (A): HA 3.905 3.905 4.142 -0.237 RESID 12 (A): CA 51.996 51.996 54.675 -2.679 RESID 12 (A): CB 14.939 14.939 18.474 -3.535 RESID 12 (A): H 7.642 7.642 7.526 0.116 RESID 13 (L): N 122.821 122.821 121.340 1.481 RESID 13 (L): HA 3.545 3.545 4.060 -0.515 RESID 13 (L): CA 55.541 55.541 57.926 -2.385 RESID 13 (L): CB 38.449 38.449 41.947 -3.498 RESID 13 (L): H 7.320 7.320 8.183 -0.863 RESID 14 (I): N 117.258 117.258 118.491 -1.233 RESID 14 (I): HA 3.052 3.052 3.593 -0.541 RESID 14 (I): CA 62.205 62.205 64.345 -2.140 RESID 14 (I): CB 34.777 34.777 36.486 -1.708 RESID 14 (I): H 8.105 8.105 8.410 -0.305 RESID 15 (R): N 117.921 117.921 119.699 -1.778 RESID 15 (R): HA 3.960 3.960 4.173 -0.213 RESID 15 (R): CA 56.068 56.068 59.747 -3.679 RESID 15 (R): CB 27.302 27.302 29.936 -2.634 RESID 15 (R): H 7.574 7.574 7.497 0.077 RESID 16 (R): N 118.635 118.635 119.231 -0.596 RESID 16 (R): HA 3.701 3.701 4.012 -0.311 RESID 16 (R): CA 57.654 57.654 59.271 -1.617 RESID 16 (R): CB 28.131 28.131 29.963 -1.832 RESID 16 (R): H 7.832 7.832 8.550 -0.718 RESID 17 (A): N 122.335 122.335 121.738 0.597 RESID 17 (A): HA 3.052 3.052 2.888 0.164 RESID 17 (A): CA 62.360 62.360 54.411 7.949 RESID 17 (A): CB 15.553 15.553 18.045 -2.492 RESID 17 (A): H 7.856 7.856 7.679 0.177 RESID 18 (E): N 118.223 118.223 120.170 -1.947 RESID 18 (E): HA 3.991 3.991 4.119 -0.128 RESID 18 (E): CA 56.489 56.489 58.897 -2.408 RESID 18 (E): CB 26.786 26.786 29.556 -2.770 RESID 18 (E): H 8.303 8.303 7.903 0.400 RESID 19 (L): N 122.454 122.454 120.878 1.576 RESID 19 (L): HA 4.004 4.004 4.069 -0.065 RESID 19 (L): CA 54.857 54.857 57.531 -2.674 RESID 19 (L): CB 39.115 39.115 41.972 -2.857 RESID 19 (L): H 8.402 8.402 8.356 0.046 RESID 20 (G): N 105.446 105.446 104.653 0.793 RESID 20 (G): CA 42.743 42.743 44.957 -2.214 RESID 20 (G): H 7.468 7.468 7.673 -0.205 RESID 21 (G): N 107.714 107.714 108.291 -0.577 RESID 21 (G): CA 42.627 42.627 44.752 -2.125 RESID 21 (G): H 7.754 7.754 7.620 0.134 RESID 22 (A): N 123.725 123.725 120.319 3.406 RESID 22 (A): HA 4.664 4.664 4.833 -0.169 RESID 22 (A): CA 48.238 48.238 50.418 -2.180 RESID 22 (A): CB 19.283 19.283 21.918 -2.635 RESID 22 (A): H 8.012 8.012 7.338 0.674 RESID 23 (F): N 117.564 117.564 120.150 -2.586 RESID 23 (F): HA 4.839 4.839 4.547 0.292 RESID 23 (F): CA 53.762 53.762 59.005 -5.243 RESID 23 (F): CB 38.656 38.656 40.499 -1.843 RESID 23 (F): H 8.128 8.128 8.038 0.090 RESID 24 (A): N 128.638 128.638 126.194 2.444 RESID 24 (A): HA 5.452 5.452 5.074 0.378 RESID 24 (A): CA 47.511 47.511 51.426 -3.915 RESID 24 (A): CB 21.378 21.378 22.566 -1.188 RESID 24 (A): H 8.542 8.542 8.105 0.437 RESID 25 (T): N 115.207 115.207 113.895 1.312 RESID 25 (T): HA 4.394 4.394 4.418 -0.024 RESID 25 (T): CA 57.830 57.830 61.640 -3.810 RESID 25 (T): CB 69.095 69.095 70.485 -1.390 RESID 25 (T): H 9.003 9.003 8.413 0.590 RESID 26 (V): N 125.712 125.712 123.579 2.133 RESID 26 (V): HA 4.182 4.182 4.784 -0.602 RESID 26 (V): CA 60.486 60.486 61.236 -0.750 RESID 26 (V): CB 28.548 28.548 32.954 -4.406 RESID 26 (V): H 8.739 8.739 8.396 0.343 RESID 27 (A): N 134.206 134.206 132.423 1.783 RESID 27 (A): HA 4.245 4.245 4.509 -0.264 RESID 27 (A): CA 50.742 50.742 51.985 -1.243 RESID 27 (A): CB 16.531 16.531 20.611 -4.080 RESID 27 (A): H 8.412 8.412 9.237 -0.825 RESID 28 (R): N 117.751 117.751 118.621 -0.870 RESID 28 (R): HA 4.208 4.208 4.433 -0.225 RESID 28 (R): CA 53.658 53.658 55.422 -1.764 RESID 28 (R): CB 31.000 31.000 34.127 -3.127 RESID 28 (R): H 8.090 8.090 7.650 0.440 RESID 29 (K): N 128.417 128.417 123.850 4.567 RESID 29 (K): HA 3.109 3.109 3.531 -0.422 RESID 29 (K): CA 52.792 52.792 54.958 -2.166 RESID 29 (K): CB 30.289 30.289 33.645 -3.356 RESID 29 (K): H 8.536 8.536 8.264 0.272 RESID 30 (G): CA 40.858 40.858 44.326 -3.468 RESID 31 (D): N 120.477 120.477 122.385 -1.908 RESID 31 (D): HA 4.504 4.504 4.628 -0.124 RESID 31 (D): CA 52.637 52.637 54.606 -1.969 RESID 31 (D): CB 40.350 40.350 39.684 0.666 RESID 31 (D): H 8.445 8.445 8.884 -0.439 RESID 32 (A): N 133.865 133.865 122.337 11.528 RESID 32 (A): HA 4.369 4.369 4.234 0.135 RESID 32 (A): CA 53.287 53.287 54.545 -1.258 RESID 32 (A): CB 17.055 17.055 18.373 -1.318 RESID 32 (A): H 9.236 9.236 8.837 0.399 RESID 33 (R): N 113.991 113.991 116.063 -2.072 RESID 33 (R): HA 4.414 4.414 4.333 0.081 RESID 33 (R): CA 55.785 55.785 56.895 -1.110 RESID 33 (R): CB 28.183 28.183 32.453 -4.270 RESID 33 (R): H 7.913 7.913 8.360 -0.447 RESID 34 (A): N 120.593 120.593 123.528 -2.935 RESID 34 (A): HA 4.674 4.674 4.611 0.063 RESID 34 (A): CA 48.536 48.536 51.145 -2.609 RESID 34 (A): CB 17.814 17.814 19.124 -1.310 RESID 34 (A): H 8.306 8.306 7.711 0.595 RESID 35 (G): N 107.349 107.349 107.721 -0.372 RESID 35 (G): CA 44.450 44.450 44.055 0.395 RESID 35 (G): H 7.715 7.715 7.617 0.098 RESID 36 (A): N 127.073 127.073 127.469 -0.396 RESID 36 (A): HA 4.358 4.358 5.194 -0.836 RESID 36 (A): CA 49.141 49.141 51.009 -1.868 RESID 36 (A): CB 16.967 16.967 21.001 -4.034 RESID 36 (A): H 8.935 8.935 8.387 0.548 RESID 37 (V): N 116.903 116.903 116.398 0.505 RESID 37 (V): HA 4.749 4.749 5.075 -0.326 RESID 37 (V): CB 33.582 33.582 36.453 -2.871 RESID 37 (V): H 7.830 7.830 8.731 -0.901 RESID 38 (L): N 126.366 126.366 122.969 3.397 RESID 38 (L): HA 5.531 5.531 5.003 0.528 RESID 38 (L): CA 50.875 50.875 54.026 -3.151 RESID 38 (L): CB 41.970 41.970 45.751 -3.781 RESID 38 (L): H 8.926 8.926 8.615 0.311 RESID 39 (V): N 121.843 121.843 123.358 -1.515 RESID 39 (V): HA 4.879 4.879 4.462 0.417 RESID 39 (V): CA 58.343 58.343 61.313 -2.970 RESID 39 (V): CB 32.192 32.192 31.960 0.232 RESID 39 (V): H 8.819 8.819 8.827 -0.008 RESID 40 (K): N 129.592 129.592 128.221 1.371 RESID 40 (K): HA 5.279 5.279 4.497 0.782 RESID 40 (K): CA 47.991 47.991 54.832 -6.841 RESID 40 (K): CB 31.682 31.682 34.999 -3.317 RESID 40 (K): H 9.438 9.438 8.489 0.949 RESID 41 (A): N 131.659 131.659 127.254 4.405 RESID 41 (A): HA 5.249 5.249 5.185 0.064 RESID 41 (A): CA 51.816 51.816 50.024 1.792 RESID 41 (A): CB 17.645 17.645 22.132 -4.487 RESID 41 (A): H 9.349 9.349 7.908 1.441 RESID 42 (V): N 127.668 127.668 117.215 10.453 RESID 42 (V): HA 4.269 4.269 4.225 0.044 RESID 42 (V): CA 59.621 59.621 61.465 -1.844 RESID 42 (V): CB 31.878 31.878 36.827 -4.949 RESID 42 (V): H 9.517 9.517 8.484 1.033 RESID 43 (D): N 127.524 127.524 123.681 3.843 RESID 43 (D): HA 4.886 4.886 5.372 -0.486 RESID 43 (D): CA 49.630 49.630 51.956 -2.326 RESID 43 (D): CB 38.527 38.527 40.710 -2.183 RESID 43 (D): H 8.821 8.821 8.552 0.269 RESID 44 (R): N 123.676 123.676 123.997 -0.321 RESID 44 (R): HA 4.095 4.095 4.152 -0.057 RESID 44 (R): CA 54.671 54.671 57.413 -2.742 RESID 44 (R): CB 28.094 28.094 29.990 -1.896 RESID 44 (R): H 8.435 8.435 8.036 0.399 RESID 45 (R): N 120.486 120.486 119.602 0.884 RESID 45 (R): HA 4.131 4.131 4.208 -0.077 RESID 45 (R): CA 56.607 56.607 58.561 -1.954 RESID 45 (R): CB 28.064 28.064 30.842 -2.778 RESID 45 (R): H 8.551 8.551 7.792 0.759 RESID 46 (E): N 116.189 116.189 116.446 -0.257 RESID 46 (E): HA 4.253 4.253 4.315 -0.062 RESID 46 (E): CA 53.438 53.438 56.548 -3.110 RESID 46 (E): CB 28.616 28.616 30.517 -1.901 RESID 46 (E): H 7.918 7.918 8.615 -0.697 RESID 47 (G): N 108.218 108.218 110.479 -2.261 RESID 47 (G): CA 43.970 43.970 45.571 -1.601 RESID 47 (G): H 8.159 8.159 8.050 0.109 RESID 48 (T): N 109.683 109.683 110.520 -0.837 RESID 48 (T): HA 4.639 4.639 4.635 0.004 RESID 48 (T): CA 57.215 57.215 59.758 -2.543 RESID 48 (T): CB 69.275 69.275 71.401 -2.126 RESID 48 (T): H 7.485 7.485 8.011 -0.526 RESID 49 (A): N 122.571 122.571 121.769 0.802 RESID 49 (A): HA 5.156 5.156 4.733 0.423 RESID 49 (A): CA 48.011 48.011 51.615 -3.604 RESID 49 (A): CB 21.004 21.004 21.773 -0.769 RESID 49 (A): H 8.530 8.530 8.520 0.010 RESID 50 (R): N 115.654 115.654 118.059 -2.405 RESID 50 (R): HA 4.640 4.640 4.661 -0.021 RESID 50 (R): CA 51.506 51.506 55.680 -4.174 RESID 50 (R): CB 33.832 33.832 34.430 -0.598 RESID 50 (R): H 8.168 8.168 7.884 0.284 RESID 51 (L): N 122.400 122.400 119.993 2.407 RESID 51 (L): HA 5.274 5.274 4.403 0.871 RESID 51 (L): CA 50.376 50.376 54.414 -4.038 RESID 51 (L): CB 44.159 44.159 46.228 -2.070 RESID 51 (L): H 8.213 8.213 8.209 0.004 RESID 52 (F): N 124.579 124.579 120.693 3.886 RESID 52 (F): HA 5.550 5.550 5.578 -0.028 RESID 52 (F): CA 53.674 53.674 56.081 -2.407 RESID 52 (F): CB 40.619 40.619 43.241 -2.622 RESID 52 (F): H 9.546 9.546 8.698 0.848 RESID 53 (S): N 115.953 115.953 115.211 0.742 RESID 53 (S): HA 5.267 5.267 5.233 0.034 RESID 53 (S): CA 53.513 53.513 56.604 -3.091 RESID 53 (S): CB 64.255 64.255 66.309 -2.054 RESID 53 (S): H 9.727 9.727 9.034 0.693 RESID 54 (E): N 124.987 124.987 123.623 1.364 RESID 54 (E): HA 3.608 3.608 4.081 -0.473 RESID 54 (E): CA 53.317 53.317 57.084 -3.767 RESID 54 (E): CB 32.677 32.677 30.574 2.103 RESID 54 (E): H 8.431 8.431 8.520 -0.089 RESID 55 (A): N 127.789 127.789 121.449 6.340 RESID 55 (A): HA 4.260 4.260 4.655 -0.395 RESID 55 (A): CA 48.005 48.005 51.645 -3.639 RESID 55 (A): CB 19.682 19.682 20.717 -1.035 RESID 55 (A): H 8.430 8.430 7.743 0.687 RESID 56 (T): N 111.341 111.341 109.283 2.058 RESID 56 (T): HA 5.038 5.038 4.824 0.214 RESID 56 (T): CA 58.078 58.078 60.888 -2.810 RESID 56 (T): CB 68.505 68.505 71.232 -2.727 RESID 56 (T): H 7.923 7.923 7.771 0.152 RESID 57 (R): N 124.295 124.295 119.852 4.443 RESID 57 (R): HA 4.587 4.587 4.919 -0.332 RESID 57 (R): CA 52.325 52.325 54.708 -2.383 RESID 57 (R): CB 29.667 29.667 31.640 -1.973 RESID 57 (R): H 9.054 9.054 8.800 0.254 RESID 58 (G): N 109.220 109.220 108.213 1.007 RESID 58 (G): CA 44.596 44.596 46.312 -1.716 RESID 58 (G): H 8.706 8.706 8.777 -0.071 RESID 59 (D): N 120.555 120.555 120.416 0.139 RESID 59 (D): HA 4.586 4.586 4.531 0.055 RESID 59 (D): CA 50.369 50.369 53.668 -3.299 RESID 59 (D): CB 37.397 37.397 40.645 -3.248 RESID 59 (D): H 8.194 8.194 7.973 0.221 RESID 60 (G): N 107.833 107.833 108.227 -0.394 RESID 60 (G): CA 42.913 42.913 45.535 -2.622 RESID 60 (G): H 7.999 7.999 7.898 0.101 RESID 61 (E): N 121.205 121.205 119.419 1.786 RESID 61 (E): HA 4.186 4.186 4.476 -0.290 RESID 61 (E): CA 53.994 53.994 54.615 -0.621 RESID 61 (E): CB 27.931 27.931 31.747 -3.816 RESID 61 (E): H 7.910 7.910 7.774 0.136 RESID 62 (R): N 125.261 125.261 127.778 -2.517 RESID 62 (R): HA 4.812 4.812 4.112 0.700 RESID 62 (R): CA 52.887 52.887 56.126 -3.239 RESID 62 (R): CB 28.918 28.918 31.618 -2.700 RESID 62 (R): H 8.219 8.219 8.562 -0.344 RESID 63 (F): N 120.777 120.777 116.320 4.457 RESID 63 (F): HA 4.879 4.879 4.570 0.309 RESID 63 (F): CA 52.800 52.800 55.584 -2.784 RESID 63 (F): CB 39.163 39.163 39.733 -0.570 RESID 63 (F): H 8.431 8.431 7.483 0.948 RESID 64 (W): N 119.550 119.550 122.122 -2.572 RESID 64 (W): HA 5.026 5.026 5.010 0.016 RESID 64 (W): CA 53.189 53.189 56.318 -3.129 RESID 64 (W): CB 29.883 29.883 29.869 0.014 RESID 64 (W): H 8.914 8.914 8.546 0.368 RESID 65 (M): N 118.324 118.324 121.542 -3.218 RESID 65 (M): HA 5.156 5.156 5.227 -0.071 RESID 65 (M): CA 50.438 50.438 53.953 -3.515 RESID 65 (M): CB 32.296 32.296 35.598 -3.302 RESID 65 (M): H 9.282 9.282 9.233 0.049 RESID 66 (Q): N 119.469 119.469 119.313 0.156 RESID 66 (Q): HA 5.514 5.514 4.793 0.721 RESID 66 (Q): CA 49.965 49.965 53.142 -3.177 RESID 66 (Q): CB 28.500 28.500 28.608 -0.108 RESID 66 (Q): H 8.785 8.785 8.869 -0.084 RESID 67 (P): HA 4.121 4.121 4.404 -0.283 RESID 67 (P): CA 60.866 60.866 63.178 -2.312 RESID 67 (P): CB 30.037 30.037 32.189 -2.152 RESID 68 (V): N 119.433 119.433 119.868 -0.435 RESID 68 (V): HA 3.959 3.959 4.220 -0.261 RESID 68 (V): CA 57.834 57.834 60.953 -3.119 RESID 68 (V): CB 31.032 31.032 32.454 -1.422 RESID 68 (V): H 8.464 8.464 7.630 0.834 RESID 69 (R): N 127.119 127.119 128.356 -1.237 RESID 69 (R): HA 4.336 4.336 4.496 -0.160 RESID 69 (R): CA 51.812 51.812 55.568 -3.756 RESID 69 (R): CB 25.923 25.923 28.705 -2.782 RESID 69 (R): H 8.519 8.519 8.720 -0.201 RESID 70 (S): N 115.574 115.574 116.264 -0.690 RESID 70 (S): HA 4.598 4.598 4.819 -0.221 RESID 70 (S): CA 54.127 54.127 57.895 -3.768 RESID 70 (S): CB 62.189 62.189 64.549 -2.360 RESID 70 (S): H 7.955 7.955 7.844 0.111 RESID 71 (T): N 114.592 114.592 115.417 -0.825 RESID 71 (T): HA 5.244 5.244 4.522 0.722 RESID 71 (T): CA 58.147 58.147 61.310 -3.163 RESID 71 (T): CB 66.895 66.895 69.436 -2.541 RESID 71 (T): H 8.285 8.285 8.356 -0.071 RESID 72 (F): N 125.101 125.101 123.261 1.840 RESID 72 (F): HA 4.941 4.941 4.389 0.552 RESID 72 (F): CA 53.135 53.135 58.923 -5.788 RESID 72 (F): CB 36.931 36.931 39.755 -2.825 RESID 72 (F): H 8.649 8.649 7.824 0.825 RESID 73 (E): N 129.014 129.014 127.282 1.732 RESID 73 (E): HA 3.551 3.551 3.991 -0.440 RESID 73 (E): CA 59.415 59.415 61.657 -2.242 RESID 73 (E): CB 33.892 33.892 28.286 5.606 RESID 73 (E): H 9.018 9.018 8.940 0.078 RESID 74 (P): CB 29.097 29.097 31.229 -2.132 RESID 75 (D): N 116.246 116.246 119.341 -3.095 RESID 75 (D): HA 4.450 4.450 4.633 -0.183 RESID 75 (D): CA 54.550 54.550 56.784 -2.234 RESID 75 (D): CB 37.741 37.741 42.450 -4.709 RESID 75 (D): H 7.493 7.493 7.854 -0.361 RESID 76 (L): N 121.503 121.503 120.898 0.605 RESID 76 (L): HA 3.986 3.986 3.956 0.030 RESID 76 (L): CA 54.244 54.244 58.020 -3.776 RESID 76 (L): CB 37.239 37.239 42.129 -4.890 RESID 76 (L): H 7.651 7.651 8.439 -0.788 RESID 77 (D): N 120.554 120.554 118.582 1.972 RESID 77 (D): HA 4.291 4.291 4.297 -0.006 RESID 77 (D): CA 54.695 54.695 57.402 -2.707 RESID 77 (D): CB 37.194 37.194 40.877 -3.683 RESID 77 (D): H 8.117 8.117 8.219 -0.102 RESID 78 (A): N 121.953 121.953 121.420 0.533 RESID 78 (A): HA 4.143 4.143 4.055 0.088 RESID 78 (A): CA 52.370 52.370 54.808 -2.438 RESID 78 (A): CB 15.399 15.399 18.241 -2.842 RESID 78 (A): H 7.904 7.904 8.095 -0.191 RESID 79 (Y): N 119.746 119.746 120.114 -0.368 RESID 79 (Y): HA 3.889 3.889 4.033 -0.144 RESID 79 (Y): CA 59.385 59.385 61.596 -2.212 RESID 79 (Y): CB 35.811 35.811 38.200 -2.389 RESID 79 (Y): H 7.422 7.422 7.945 -0.523 RESID 80 (A): N 122.107 122.107 120.943 1.164 RESID 80 (A): HA 3.770 3.770 4.000 -0.230 RESID 80 (A): CA 52.530 52.530 55.885 -3.355 RESID 80 (A): CB 15.378 15.378 18.016 -2.638 RESID 80 (A): H 8.376 8.376 7.919 0.457 RESID 81 (E): N 118.620 118.620 118.226 0.394 RESID 81 (E): HA 3.844 3.844 4.041 -0.197 RESID 81 (E): CA 56.713 56.713 59.417 -2.704 RESID 81 (E): CB 26.879 26.879 29.445 -2.567 RESID 81 (E): H 8.149 8.149 8.023 0.126 RESID 82 (R): N 120.032 120.032 120.413 -0.381 RESID 82 (R): HA 3.748 3.748 4.103 -0.355 RESID 82 (R): CA 56.787 56.787 59.019 -2.232 RESID 82 (R): CB 25.153 25.153 30.197 -5.044 RESID 82 (R): H 7.535 7.535 8.342 -0.807 RESID 83 (A): N 122.089 122.089 122.015 0.074 RESID 83 (A): HA 3.708 3.708 3.891 -0.183 RESID 83 (A): CA 52.325 52.325 54.931 -2.606 RESID 83 (A): CB 15.669 15.669 18.335 -2.666 RESID 83 (A): H 8.467 8.467 8.188 0.279 RESID 84 (A): N 118.529 118.529 117.830 0.699 RESID 84 (A): HA 4.242 4.242 4.257 -0.015 RESID 84 (A): CA 49.989 49.989 52.879 -2.890 RESID 84 (A): CB 15.181 15.181 18.373 -3.192 RESID 84 (A): H 7.517 7.517 7.530 -0.013 RESID 85 (R): N 117.478 117.478 116.667 0.811 RESID 85 (R): HA 3.987 3.987 4.436 -0.449 RESID 85 (R): CA 55.691 55.691 57.143 -1.452 RESID 85 (R): CB 27.586 27.586 31.116 -3.530 RESID 85 (R): H 7.278 7.278 7.663 -0.385 RESID 86 (I): N 118.079 118.079 119.335 -1.256 RESID 86 (I): HA 3.747 3.747 4.177 -0.430 RESID 86 (I): CA 60.531 60.531 62.180 -1.649 RESID 86 (I): CB 36.213 36.213 39.539 -3.326 RESID 86 (I): H 7.286 7.286 7.614 -0.328 RESID 87 (D): N 117.833 117.833 121.984 -4.151 RESID 87 (D): HA 4.980 4.980 4.679 0.301 RESID 87 (D): CA 47.642 47.642 54.548 -6.906 RESID 87 (D): CB 39.176 39.176 41.608 -2.432 RESID 87 (D): H 7.973 7.973 7.818 0.155 RESID 88 (P): HA 4.641 4.641 4.395 0.246 RESID 88 (P): CA 60.549 60.549 64.087 -3.538 RESID 88 (P): CB 29.559 29.559 32.359 -2.800 RESID 89 (D): N 120.189 120.189 116.382 3.807 RESID 89 (D): HA 4.686 4.686 4.791 -0.105 RESID 89 (D): CB 39.373 39.373 41.026 -1.653 RESID 89 (D): H 7.960 7.960 8.483 -0.523 RESID 90 (I): N 120.372 120.372 121.409 -1.037 RESID 90 (I): HA 4.555 4.555 4.798 -0.243 RESID 90 (I): CA 60.022 60.022 59.848 0.174 RESID 90 (I): CB 38.198 38.198 40.584 -2.386 RESID 90 (I): H 7.234 7.234 8.110 -0.876 RESID 91 (W): N 122.596 122.596 129.157 -6.561 RESID 91 (W): HA 4.889 4.889 4.785 0.104 RESID 91 (W): CA 52.667 52.667 57.069 -4.402 RESID 91 (W): CB 28.630 28.630 30.496 -1.866 RESID 91 (W): H 9.295 9.295 8.844 0.451 RESID 92 (V): N 118.958 118.958 122.184 -3.226 RESID 92 (V): HA 5.148 5.148 4.344 0.804 RESID 92 (V): CA 59.397 59.397 61.325 -1.928 RESID 92 (V): CB 31.825 31.825 32.847 -1.022 RESID 92 (V): H 9.040 9.040 8.187 0.853 RESID 93 (V): N 129.129 129.129 128.174 0.955 RESID 93 (V): HA 4.769 4.769 4.847 -0.078 RESID 93 (V): CA 57.315 57.315 61.289 -3.974 RESID 93 (V): CB 32.548 32.548 34.307 -1.759 RESID 93 (V): H 9.201 9.201 8.914 0.287 RESID 94 (E): N 126.192 126.192 127.823 -1.631 RESID 94 (E): HA 5.412 5.412 4.889 0.523 RESID 94 (E): CA 51.764 51.764 54.967 -3.203 RESID 94 (E): CB 29.584 29.584 30.550 -0.966 RESID 94 (E): H 9.161 9.161 8.859 0.302 RESID 95 (I): N 125.285 125.285 125.243 0.042 RESID 95 (I): HA 4.771 4.771 4.344 0.427 RESID 95 (I): CA 57.319 57.319 59.118 -1.799 RESID 95 (I): CB 38.475 38.475 37.763 0.712 RESID 95 (I): H 9.347 9.347 9.143 0.204 RESID 96 (E): N 128.539 128.539 126.228 2.311 RESID 96 (E): HA 5.155 5.155 4.622 0.533 RESID 96 (E): CA 52.551 52.551 55.334 -2.783 RESID 96 (E): CB 29.061 29.061 31.144 -2.083 RESID 96 (E): H 9.390 9.390 9.092 0.298 RESID 97 (D): N 123.516 123.516 123.228 0.288 RESID 97 (D): HA 5.319 5.319 4.861 0.458 RESID 97 (D): CA 50.769 50.769 54.547 -3.778 RESID 97 (D): CB 45.837 45.837 43.279 2.558 RESID 97 (D): H 8.582 8.582 8.511 0.071 RESID 98 (R): N 127.597 127.597 119.702 7.895 RESID 98 (R): HA 4.071 4.071 4.144 -0.073 RESID 98 (R): CA 56.486 56.486 59.156 -2.670 RESID 98 (R): CB 27.570 27.570 30.595 -3.025 RESID 98 (R): H 8.914 8.914 8.534 0.380 RESID 99 (D): N 115.196 115.196 118.471 -3.275 RESID 99 (D): HA 4.978 4.978 4.579 0.399 RESID 99 (D): CA 51.008 51.008 53.764 -2.756 RESID 99 (D): CB 39.782 39.782 39.461 0.321 RESID 99 (D): H 7.379 7.379 8.358 -0.979 RESID 100 (G): N 106.976 106.976 110.843 -3.867 RESID 100 (G): CA 44.633 44.633 46.001 -1.367 RESID 100 (G): H 7.481 7.481 8.050 -0.569 RESID 101 (R): N 120.072 120.072 118.336 1.736 RESID 101 (R): HA 3.442 3.442 4.090 -0.648 RESID 101 (R): CA 54.187 54.187 56.138 -1.951 RESID 101 (R): CB 27.859 27.859 31.294 -3.435 RESID 101 (R): H 8.798 8.798 8.136 0.662 RESID 102 (H): N 112.990 112.990 114.396 -1.406 RESID 102 (H): HA 4.353 4.353 4.764 -0.411 RESID 102 (H): CA 51.683 51.683 55.402 -3.719 RESID 102 (H): CB 29.524 29.524 30.927 -1.403 RESID 102 (H): H 5.928 5.928 8.111 -2.183 RESID 103 (F): N 106.623 106.623 116.193 -9.570 RESID 103 (F): HA 3.393 3.393 4.014 -0.621 RESID 103 (F): CA 57.875 57.875 58.877 -1.002 RESID 103 (F): CB 33.351 33.351 36.202 -2.851 RESID 103 (F): H 6.660 6.660 7.678 -1.018 RESID 104 (L): N 123.743 123.743 119.034 4.709 RESID 104 (L): HA 4.248 4.248 4.441 -0.193 RESID 104 (L): CA 52.850 52.850 55.456 -2.607 RESID 104 (L): CB 38.257 38.257 42.742 -4.485 RESID 104 (L): H 10.737 10.737 7.498 3.239 RESID 105 (T): N 113.822 113.822 111.782 2.040 RESID 105 (T): HA 4.313 4.313 4.526 -0.213 RESID 105 (T): CA 59.658 59.658 62.298 -2.640 RESID 105 (T): CB 66.210 66.210 69.194 -2.984 RESID 105 (T): H 9.213 9.213 8.255 0.958 RESID 106 (E): N 123.871 123.871 121.463 2.408 RESID 106 (E): HA 4.613 4.613 4.734 -0.121 RESID 106 (E): CB 24.135 24.135 30.714 -6.579 RESID 106 (E): H 7.734 7.734 7.915 -0.181 RESID 107 (P): HA 4.264 4.264 4.509 -0.245 RESID 107 (P): CA 61.464 61.464 62.936 -1.472 RESID 107 (P): CB 29.803 29.803 32.325 -2.522 RESID 108 (V): N 120.628 120.628 120.092 0.536 RESID 108 (V): CA 57.808 57.808 60.812 -3.004 RESID 108 (V): CB 32.190 32.190 33.623 -1.433 RESID 108 (V): H 8.137 8.137 8.401 -0.264 RESID 109 (E): N 128.850 128.850 129.246 -0.396 RESID 109 (E): HA 4.439 4.439 4.334 0.105 RESID 109 (E): CA 53.908 53.908 56.774 -2.866 RESID 109 (E): CB 28.447 28.447 30.878 -2.431 RESID 109 (E): H 9.095 9.095 8.884 0.211 N HA C CA CB H RESID 3 (L): -0.071 -0.371 ----- -2.072 -2.490 -0.286 RESID 4 (L): 1.772 0.452 ----- -3.576 -0.911 -0.006 RESID 5 (S): 0.109 0.333 ----- -0.833 -4.324 0.344 RESID 6 (T): 2.750 -0.257 ----- -2.314 -2.796 -0.829 RESID 7 (D): -1.045 0.138 ----- -2.038 -4.090 1.409 RESID 8 (I): 3.934 0.048 ----- -2.446 -1.343 0.493 RESID 9 (W): 4.953 -0.512 ----- -0.088 -1.293 1.034 RESID 10 (V): 0.599 -0.387 ----- -2.595 -1.874 1.599 RESID 11 (A): -0.734 -0.082 ----- -2.952 -2.820 -0.546 RESID 12 (A): -0.929 -0.237 ----- -2.679 -3.535 0.116 RESID 13 (L): 1.481 -0.515 ----- -2.385 -3.498 -0.863 RESID 14 (I): -1.233 -0.541 ----- -2.140 -1.708 -0.305 RESID 15 (R): -1.778 -0.213 ----- -3.679 -2.634 0.077 RESID 16 (R): -0.596 -0.311 ----- -1.617 -1.832 -0.718 RESID 17 (A): 0.597 0.164 ----- 7.949 -2.492 0.177 RESID 18 (E): -1.947 -0.128 ----- -2.408 -2.770 0.400 RESID 19 (L): 1.576 -0.065 ----- -2.674 -2.857 0.046 RESID 20 (G): 0.793 ----- ----- -2.214 ----- -0.205 RESID 21 (G): -0.577 ----- ----- -2.125 ----- 0.134 RESID 22 (A): 3.406 -0.169 ----- -2.180 -2.635 0.674 RESID 23 (F): -2.586 0.292 ----- -5.243 -1.843 0.090 RESID 24 (A): 2.444 0.378 ----- -3.915 -1.188 0.437 RESID 25 (T): 1.312 -0.024 ----- -3.810 -1.390 0.590 RESID 26 (V): 2.133 -0.602 ----- -0.750 -4.406 0.343 RESID 27 (A): 1.783 -0.264 ----- -1.243 -4.080 -0.825 RESID 28 (R): -0.870 -0.225 ----- -1.764 -3.127 0.440 RESID 29 (K): 4.567 -0.422 ----- -2.166 -3.356 0.272 RESID 30 (G): ----- ----- ----- -3.468 ----- ----- RESID 31 (D): -1.908 -0.124 ----- -1.969 0.666 -0.439 RESID 32 (A): 11.528 0.135 ----- -1.258 -1.318 0.399 RESID 33 (R): -2.072 0.081 ----- -1.110 -4.270 -0.447 RESID 34 (A): -2.935 0.063 ----- -2.609 -1.310 0.595 RESID 35 (G): -0.372 ----- ----- 0.395 ----- 0.098 RESID 36 (A): -0.396 -0.836 ----- -1.868 -4.034 0.548 RESID 37 (V): 0.505 -0.326 ----- ----- -2.871 -0.901 RESID 38 (L): 3.397 0.528 ----- -3.151 -3.781 0.311 RESID 39 (V): -1.515 0.417 ----- -2.970 0.232 -0.008 RESID 40 (K): 1.371 0.782 ----- -6.841 -3.317 0.949 RESID 41 (A): 4.405 0.064 ----- 1.792 -4.487 1.441 RESID 42 (V): 10.453 0.044 ----- -1.844 -4.949 1.033 RESID 43 (D): 3.843 -0.486 ----- -2.326 -2.183 0.269 RESID 44 (R): -0.321 -0.057 ----- -2.742 -1.896 0.399 RESID 45 (R): 0.884 -0.077 ----- -1.954 -2.778 0.759 RESID 46 (E): -0.257 -0.062 ----- -3.110 -1.901 -0.697 RESID 47 (G): -2.261 ----- ----- -1.601 ----- 0.109 RESID 48 (T): -0.837 0.004 ----- -2.543 -2.126 -0.526 RESID 49 (A): 0.802 0.423 ----- -3.604 -0.769 0.010 RESID 50 (R): -2.405 -0.021 ----- -4.174 -0.598 0.284 RESID 51 (L): 2.407 0.871 ----- -4.038 -2.070 0.004 RESID 52 (F): 3.886 -0.028 ----- -2.407 -2.622 0.848 RESID 53 (S): 0.742 0.034 ----- -3.091 -2.054 0.693 RESID 54 (E): 1.364 -0.473 ----- -3.767 2.103 -0.089 RESID 55 (A): 6.340 -0.395 ----- -3.639 -1.035 0.687 RESID 56 (T): 2.058 0.214 ----- -2.810 -2.727 0.152 RESID 57 (R): 4.443 -0.332 ----- -2.383 -1.973 0.254 RESID 58 (G): 1.007 ----- ----- -1.716 ----- -0.071 RESID 59 (D): 0.139 0.055 ----- -3.299 -3.248 0.221 RESID 60 (G): -0.394 ----- ----- -2.622 ----- 0.101 RESID 61 (E): 1.786 -0.290 ----- -0.621 -3.816 0.136 RESID 62 (R): -2.517 0.700 ----- -3.239 -2.700 -0.344 RESID 63 (F): 4.457 0.309 ----- -2.784 -0.570 0.948 RESID 64 (W): -2.572 0.016 ----- -3.129 0.014 0.368 RESID 65 (M): -3.218 -0.071 ----- -3.515 -3.302 0.049 RESID 66 (Q): 0.156 0.721 ----- -3.177 -0.108 -0.084 RESID 67 (P): ----- -0.283 ----- -2.312 -2.152 ----- RESID 68 (V): -0.435 -0.261 ----- -3.119 -1.422 0.834 RESID 69 (R): -1.237 -0.160 ----- -3.756 -2.782 -0.201 RESID 70 (S): -0.690 -0.221 ----- -3.768 -2.360 0.111 RESID 71 (T): -0.825 0.722 ----- -3.163 -2.541 -0.071 RESID 72 (F): 1.840 0.552 ----- -5.788 -2.825 0.825 RESID 73 (E): 1.732 -0.440 ----- -2.242 5.606 0.078 RESID 74 (P): ----- ----- ----- ----- -2.132 ----- RESID 75 (D): -3.095 -0.183 ----- -2.234 -4.709 -0.361 RESID 76 (L): 0.605 0.030 ----- -3.776 -4.890 -0.788 RESID 77 (D): 1.972 -0.006 ----- -2.707 -3.683 -0.102 RESID 78 (A): 0.533 0.088 ----- -2.438 -2.842 -0.191 RESID 79 (Y): -0.368 -0.144 ----- -2.212 -2.389 -0.523 RESID 80 (A): 1.164 -0.230 ----- -3.355 -2.638 0.457 RESID 81 (E): 0.394 -0.197 ----- -2.704 -2.567 0.126 RESID 82 (R): -0.381 -0.355 ----- -2.232 -5.044 -0.807 RESID 83 (A): 0.074 -0.183 ----- -2.606 -2.666 0.279 RESID 84 (A): 0.699 -0.015 ----- -2.890 -3.192 -0.013 RESID 85 (R): 0.811 -0.449 ----- -1.452 -3.530 -0.385 RESID 86 (I): -1.256 -0.430 ----- -1.649 -3.326 -0.328 RESID 87 (D): -4.151 0.301 ----- -6.906 -2.432 0.155 RESID 88 (P): ----- 0.246 ----- -3.538 -2.800 ----- RESID 89 (D): 3.807 -0.105 ----- ----- -1.653 -0.523 RESID 90 (I): -1.037 -0.243 ----- 0.174 -2.386 -0.876 RESID 91 (W): -6.561 0.104 ----- -4.402 -1.866 0.451 RESID 92 (V): -3.226 0.804 ----- -1.928 -1.022 0.853 RESID 93 (V): 0.955 -0.078 ----- -3.974 -1.759 0.287 RESID 94 (E): -1.631 0.523 ----- -3.203 -0.966 0.302 RESID 95 (I): 0.042 0.427 ----- -1.799 0.712 0.204 RESID 96 (E): 2.311 0.533 ----- -2.783 -2.083 0.298 RESID 97 (D): 0.288 0.458 ----- -3.778 2.558 0.071 RESID 98 (R): 7.895 -0.073 ----- -2.670 -3.025 0.380 RESID 99 (D): -3.275 0.399 ----- -2.756 0.321 -0.979 RESID 100 (G): -3.867 ----- ----- -1.367 ----- -0.569 RESID 101 (R): 1.736 -0.648 ----- -1.951 -3.435 0.662 RESID 102 (H): -1.406 -0.411 ----- -3.719 -1.403 -2.183 RESID 103 (F): -9.570 -0.621 ----- -1.002 -2.851 -1.018 RESID 104 (L): 4.709 -0.193 ----- -2.607 -4.485 3.239 RESID 105 (T): 2.040 -0.213 ----- -2.640 -2.984 0.958 RESID 106 (E): 2.408 -0.121 ----- ----- -6.579 -0.181 RESID 107 (P): ----- -0.245 ----- -1.472 -2.522 ----- RESID 108 (V): 0.536 ----- ----- -3.004 -1.433 -0.264 RESID 109 (E): -0.396 0.105 ----- -2.866 -2.431 0.211 DATA CS_STAT_INFO N RMS: 3.006 ppm Count: 102 Average Difference: -0.559 +/- 2.968 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 98 Average Difference: 0.034 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.995 ppm Count: 104 Average Difference: 2.521 +/- 1.626 ppm DATA CS_STAT_INFO CB RMS: 2.845 ppm Count: 100 Average Difference: 2.312 +/- 1.667 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 102 Average Difference: -0.123 +/- 0.670 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.380 4.380 4.746 -0.366 RESID 2 (M): CA 52.819 52.819 54.593 -1.774 RESID 2 (M): CB 30.830 30.830 33.783 -2.953 RESID 3 (L): N 123.960 123.960 124.911 -0.951 RESID 3 (L): HA 4.290 4.290 4.656 -0.366 RESID 3 (L): CA 52.670 52.670 54.865 -2.195 RESID 3 (L): CB 39.928 39.928 42.571 -2.643 RESID 3 (L): H 8.399 8.399 8.410 -0.011 RESID 4 (L): N 123.372 123.372 124.986 -1.614 RESID 4 (L): HA 4.457 4.457 4.289 0.168 RESID 4 (L): CA 51.647 51.647 54.306 -2.659 RESID 4 (L): CB 41.002 41.002 42.331 -1.329 RESID 4 (L): H 8.134 8.134 8.349 -0.215 RESID 5 (S): N 117.439 117.439 117.885 -0.446 RESID 5 (S): HA 4.628 4.628 4.289 0.339 RESID 5 (S): CA 56.192 56.192 57.455 -1.262 RESID 5 (S): CB 61.291 61.291 64.488 -3.197 RESID 5 (S): H 8.075 8.075 7.992 0.083 RESID 6 (T): N 121.297 121.297 118.288 3.009 RESID 6 (T): HA 3.713 3.713 3.502 0.211 RESID 6 (T): CA 64.981 64.981 67.011 -2.030 RESID 6 (T): CB 65.860 65.860 68.340 -2.480 RESID 6 (T): H 7.681 7.681 7.943 -0.262 RESID 7 (D): N 119.550 119.550 120.763 -1.213 RESID 7 (D): HA 3.742 3.742 3.817 -0.075 RESID 7 (D): CA 54.997 54.997 57.332 -2.335 RESID 7 (D): CB 36.792 36.792 40.391 -3.599 RESID 7 (D): H 9.044 9.044 7.827 1.217 RESID 8 (I): N 123.495 123.495 120.200 3.295 RESID 8 (I): HA 3.721 3.721 3.771 -0.050 RESID 8 (I): CA 60.975 60.975 63.433 -2.458 RESID 8 (I): CB 35.127 35.127 36.510 -1.383 RESID 8 (I): H 7.749 7.749 7.653 0.096 RESID 9 (W): N 124.446 124.446 119.578 4.868 RESID 9 (W): HA 3.844 3.844 4.363 -0.519 RESID 9 (W): CA 60.136 60.136 59.769 0.367 RESID 9 (W): CB 26.975 26.975 28.252 -1.277 RESID 9 (W): H 8.232 8.232 7.049 1.183 RESID 10 (V): N 121.207 121.207 119.746 1.461 RESID 10 (V): HA 3.165 3.165 3.634 -0.469 RESID 10 (V): CA 64.235 64.235 66.514 -2.279 RESID 10 (V): CB 29.016 29.016 30.741 -1.725 RESID 10 (V): H 9.240 9.240 7.616 1.624 RESID 11 (A): N 120.679 120.679 121.846 -1.167 RESID 11 (A): HA 3.849 3.849 4.019 -0.170 RESID 11 (A): CA 52.479 52.479 55.354 -2.875 RESID 11 (A): CB 15.145 15.145 18.196 -3.051 RESID 11 (A): H 7.718 7.718 8.110 -0.392 RESID 12 (A): N 120.217 120.217 121.343 -1.126 RESID 12 (A): HA 3.905 3.905 4.189 -0.284 RESID 12 (A): CA 51.996 51.996 54.455 -2.459 RESID 12 (A): CB 14.939 14.939 18.571 -3.632 RESID 12 (A): H 7.642 7.642 7.516 0.126 RESID 13 (L): N 122.821 122.821 121.566 1.255 RESID 13 (L): HA 3.545 3.545 4.001 -0.456 RESID 13 (L): CA 55.541 55.541 58.073 -2.532 RESID 13 (L): CB 38.449 38.449 41.902 -3.453 RESID 13 (L): H 7.320 7.320 8.440 -1.120 RESID 14 (I): N 117.258 117.258 117.736 -0.478 RESID 14 (I): HA 3.052 3.052 3.549 -0.497 RESID 14 (I): CA 62.205 62.205 64.400 -2.195 RESID 14 (I): CB 34.777 34.777 36.367 -1.590 RESID 14 (I): H 8.105 8.105 8.612 -0.507 RESID 15 (R): N 117.921 117.921 119.838 -1.917 RESID 15 (R): HA 3.960 3.960 3.903 0.057 RESID 15 (R): CA 56.068 56.068 60.091 -4.023 RESID 15 (R): CB 27.302 27.302 29.744 -2.442 RESID 15 (R): H 7.574 7.574 7.803 -0.229 RESID 16 (R): N 118.635 118.635 118.945 -0.310 RESID 16 (R): HA 3.701 3.701 4.044 -0.343 RESID 16 (R): CA 57.654 57.654 58.695 -1.041 RESID 16 (R): CB 28.131 28.131 29.302 -1.171 RESID 16 (R): H 7.832 7.832 8.211 -0.379 RESID 17 (A): N 122.335 122.335 120.037 2.298 RESID 17 (A): HA 3.052 3.052 2.906 0.146 RESID 17 (A): CA 62.360 62.360 53.780 8.580 RESID 17 (A): CB 15.553 15.553 18.621 -3.068 RESID 17 (A): H 7.856 7.856 7.934 -0.078 RESID 18 (E): N 118.223 118.223 119.588 -1.365 RESID 18 (E): HA 3.991 3.991 4.177 -0.186 RESID 18 (E): CA 56.489 56.489 58.684 -2.195 RESID 18 (E): CB 26.786 26.786 29.678 -2.892 RESID 18 (E): H 8.303 8.303 8.045 0.258 RESID 19 (L): N 122.454 122.454 120.128 2.326 RESID 19 (L): HA 4.004 4.004 4.210 -0.206 RESID 19 (L): CA 54.857 54.857 56.499 -1.642 RESID 19 (L): CB 39.115 39.115 41.998 -2.883 RESID 19 (L): H 8.402 8.402 8.302 0.100 RESID 20 (G): N 105.446 105.446 104.979 0.467 RESID 20 (G): CA 42.743 42.743 44.574 -1.831 RESID 20 (G): H 7.468 7.468 7.278 0.190 RESID 21 (G): N 107.714 107.714 109.233 -1.519 RESID 21 (G): CA 42.627 42.627 45.349 -2.722 RESID 21 (G): H 7.754 7.754 7.666 0.088 RESID 22 (A): N 123.725 123.725 120.654 3.071 RESID 22 (A): HA 4.664 4.664 5.178 -0.514 RESID 22 (A): CA 48.238 48.238 50.389 -2.151 RESID 22 (A): CB 19.283 19.283 21.744 -2.461 RESID 22 (A): H 8.012 8.012 7.305 0.707 RESID 23 (F): N 117.564 117.564 119.928 -2.364 RESID 23 (F): HA 4.839 4.839 4.859 -0.020 RESID 23 (F): CA 53.762 53.762 57.067 -3.305 RESID 23 (F): CB 38.656 38.656 42.466 -3.810 RESID 23 (F): H 8.128 8.128 8.095 0.033 RESID 24 (A): N 128.638 128.638 128.658 -0.020 RESID 24 (A): HA 5.452 5.452 5.516 -0.064 RESID 24 (A): CA 47.511 47.511 50.358 -2.847 RESID 24 (A): CB 21.378 21.378 22.026 -0.648 RESID 24 (A): H 8.542 8.542 8.110 0.432 RESID 25 (T): N 115.207 115.207 113.337 1.870 RESID 25 (T): HA 4.394 4.394 4.426 -0.032 RESID 25 (T): CA 57.830 57.830 61.604 -3.774 RESID 25 (T): CB 69.095 69.095 70.029 -0.934 RESID 25 (T): H 9.003 9.003 8.303 0.700 RESID 26 (V): N 125.712 125.712 122.463 3.249 RESID 26 (V): HA 4.182 4.182 4.776 -0.594 RESID 26 (V): CA 60.486 60.486 61.221 -0.735 RESID 26 (V): CB 28.548 28.548 33.167 -4.619 RESID 26 (V): H 8.739 8.739 8.392 0.347 RESID 27 (A): N 134.206 134.206 132.600 1.606 RESID 27 (A): HA 4.245 4.245 4.306 -0.061 RESID 27 (A): CA 50.742 50.742 53.073 -2.331 RESID 27 (A): CB 16.531 16.531 19.735 -3.204 RESID 27 (A): H 8.412 8.412 9.047 -0.635 RESID 28 (R): N 117.751 117.751 118.841 -1.090 RESID 28 (R): HA 4.208 4.208 4.456 -0.248 RESID 28 (R): CA 53.658 53.658 55.558 -1.900 RESID 28 (R): CB 31.000 31.000 33.550 -2.550 RESID 28 (R): H 8.090 8.090 7.330 0.760 RESID 29 (K): N 128.417 128.417 125.117 3.300 RESID 29 (K): HA 3.109 3.109 3.364 -0.255 RESID 29 (K): CA 52.792 52.792 54.577 -1.785 RESID 29 (K): CB 30.289 30.289 33.042 -2.753 RESID 29 (K): H 8.536 8.536 8.446 0.090 RESID 30 (G): CA 40.858 40.858 43.897 -3.039 RESID 31 (D): N 120.477 120.477 120.944 -0.467 RESID 31 (D): HA 4.504 4.504 4.664 -0.160 RESID 31 (D): CA 52.637 52.637 54.547 -1.910 RESID 31 (D): CB 40.350 40.350 42.319 -1.969 RESID 31 (D): H 8.445 8.445 8.100 0.345 RESID 32 (A): N 133.865 133.865 131.090 2.775 RESID 32 (A): HA 4.369 4.369 4.213 0.156 RESID 32 (A): CA 53.287 53.287 55.025 -1.738 RESID 32 (A): CB 17.055 17.055 19.148 -2.093 RESID 32 (A): H 9.236 9.236 8.948 0.288 RESID 33 (R): N 113.991 113.991 117.889 -3.898 RESID 33 (R): HA 4.414 4.414 4.050 0.364 RESID 33 (R): CA 55.785 55.785 59.050 -3.265 RESID 33 (R): CB 28.183 28.183 30.756 -2.573 RESID 33 (R): H 7.913 7.913 8.807 -0.894 RESID 34 (A): N 120.593 120.593 118.416 2.177 RESID 34 (A): HA 4.674 4.674 4.650 0.024 RESID 34 (A): CA 48.536 48.536 50.873 -2.337 RESID 34 (A): CB 17.814 17.814 19.306 -1.492 RESID 34 (A): H 8.306 8.306 7.677 0.629 RESID 35 (G): N 107.349 107.349 108.244 -0.895 RESID 35 (G): CA 44.450 44.450 45.054 -0.604 RESID 35 (G): H 7.715 7.715 7.720 -0.005 RESID 36 (A): N 127.073 127.073 126.184 0.889 RESID 36 (A): HA 4.358 4.358 4.745 -0.387 RESID 36 (A): CA 49.141 49.141 51.797 -2.656 RESID 36 (A): CB 16.967 16.967 20.219 -3.252 RESID 36 (A): H 8.935 8.935 8.316 0.619 RESID 37 (V): N 116.903 116.903 118.612 -1.709 RESID 37 (V): HA 4.749 4.749 5.102 -0.353 RESID 37 (V): CB 33.582 33.582 35.550 -1.968 RESID 37 (V): H 7.830 7.830 8.219 -0.389 RESID 38 (L): N 126.366 126.366 127.427 -1.061 RESID 38 (L): HA 5.531 5.531 5.278 0.253 RESID 38 (L): CA 50.875 50.875 53.478 -2.603 RESID 38 (L): CB 41.970 41.970 44.517 -2.547 RESID 38 (L): H 8.926 8.926 8.867 0.059 RESID 39 (V): N 121.843 121.843 122.688 -0.845 RESID 39 (V): HA 4.879 4.879 4.751 0.128 RESID 39 (V): CA 58.343 58.343 61.005 -2.662 RESID 39 (V): CB 32.192 32.192 32.700 -0.508 RESID 39 (V): H 8.819 8.819 9.092 -0.273 RESID 40 (K): N 129.592 129.592 129.119 0.473 RESID 40 (K): HA 5.279 5.279 4.464 0.815 RESID 40 (K): CA 47.991 47.991 54.274 -6.283 RESID 40 (K): CB 31.682 31.682 33.200 -1.518 RESID 40 (K): H 9.438 9.438 8.023 1.415 RESID 41 (A): N 131.659 131.659 129.119 2.540 RESID 41 (A): HA 5.249 5.249 4.784 0.465 RESID 41 (A): CA 51.816 51.816 51.642 0.174 RESID 41 (A): CB 17.645 17.645 20.431 -2.786 RESID 41 (A): H 9.349 9.349 8.231 1.118 RESID 42 (V): N 127.668 127.668 120.515 7.153 RESID 42 (V): HA 4.269 4.269 4.256 0.013 RESID 42 (V): CA 59.621 59.621 61.223 -1.602 RESID 42 (V): CB 31.878 31.878 34.697 -2.820 RESID 42 (V): H 9.517 9.517 8.754 0.763 RESID 43 (D): N 127.524 127.524 129.714 -2.190 RESID 43 (D): HA 4.886 4.886 4.840 0.046 RESID 43 (D): CA 49.630 49.630 53.939 -4.309 RESID 43 (D): CB 38.527 38.527 39.448 -0.921 RESID 43 (D): H 8.821 8.821 8.638 0.183 RESID 44 (R): N 123.676 123.676 121.196 2.480 RESID 44 (R): HA 4.095 4.095 4.045 0.050 RESID 44 (R): CA 54.671 54.671 57.505 -2.834 RESID 44 (R): CB 28.094 28.094 29.591 -1.497 RESID 44 (R): H 8.435 8.435 7.819 0.616 RESID 45 (R): N 120.486 120.486 117.719 2.767 RESID 45 (R): HA 4.131 4.131 4.206 -0.075 RESID 45 (R): CA 56.607 56.607 58.284 -1.677 RESID 45 (R): CB 28.064 28.064 30.002 -1.938 RESID 45 (R): H 8.551 8.551 7.998 0.553 RESID 46 (E): N 116.189 116.189 116.216 -0.027 RESID 46 (E): HA 4.253 4.253 4.455 -0.202 RESID 46 (E): CA 53.438 53.438 55.834 -2.396 RESID 46 (E): CB 28.616 28.616 31.088 -2.472 RESID 46 (E): H 7.918 7.918 8.007 -0.089 RESID 47 (G): N 108.218 108.218 109.394 -1.176 RESID 47 (G): CA 43.970 43.970 46.058 -2.088 RESID 47 (G): H 8.159 8.159 8.402 -0.243 RESID 48 (T): N 109.683 109.683 113.130 -3.447 RESID 48 (T): HA 4.639 4.639 4.195 0.444 RESID 48 (T): CA 57.215 57.215 61.733 -4.518 RESID 48 (T): CB 69.275 69.275 69.258 0.017 RESID 48 (T): H 7.485 7.485 7.344 0.141 RESID 49 (A): N 122.571 122.571 123.269 -0.698 RESID 49 (A): HA 5.156 5.156 4.814 0.342 RESID 49 (A): CA 48.011 48.011 50.821 -2.810 RESID 49 (A): CB 21.004 21.004 22.250 -1.246 RESID 49 (A): H 8.530 8.530 8.397 0.133 RESID 50 (R): N 115.654 115.654 118.720 -3.066 RESID 50 (R): HA 4.640 4.640 4.642 -0.002 RESID 50 (R): CA 51.506 51.506 53.191 -1.685 RESID 50 (R): CB 33.832 33.832 32.684 1.148 RESID 50 (R): H 8.168 8.168 8.598 -0.430 RESID 51 (L): N 122.400 122.400 119.879 2.521 RESID 51 (L): HA 5.274 5.274 4.298 0.976 RESID 51 (L): CA 50.376 50.376 53.908 -3.533 RESID 51 (L): CB 44.159 44.159 45.081 -0.922 RESID 51 (L): H 8.213 8.213 7.940 0.273 RESID 52 (F): N 124.579 124.579 122.258 2.321 RESID 52 (F): HA 5.550 5.550 5.570 -0.020 RESID 52 (F): CA 53.674 53.674 55.559 -1.885 RESID 52 (F): CB 40.619 40.619 42.409 -1.790 RESID 52 (F): H 9.546 9.546 8.887 0.659 RESID 53 (S): N 115.953 115.953 116.170 -0.217 RESID 53 (S): HA 5.267 5.267 5.647 -0.380 RESID 53 (S): CA 53.513 53.513 56.675 -3.162 RESID 53 (S): CB 64.255 64.255 66.874 -2.619 RESID 53 (S): H 9.727 9.727 9.281 0.446 RESID 54 (E): N 124.987 124.987 123.325 1.662 RESID 54 (E): HA 3.608 3.608 4.769 -1.161 RESID 54 (E): CA 53.317 53.317 55.370 -2.054 RESID 54 (E): CB 32.677 32.677 30.519 2.158 RESID 54 (E): H 8.431 8.431 8.216 0.215 RESID 55 (A): N 127.789 127.789 121.695 6.094 RESID 55 (A): HA 4.260 4.260 4.450 -0.190 RESID 55 (A): CA 48.005 48.005 51.171 -3.166 RESID 55 (A): CB 19.682 19.682 21.098 -1.416 RESID 55 (A): H 8.430 8.430 7.517 0.913 RESID 56 (T): N 111.341 111.341 111.608 -0.267 RESID 56 (T): HA 5.038 5.038 5.379 -0.341 RESID 56 (T): CA 58.078 58.078 59.817 -1.739 RESID 56 (T): CB 68.505 68.505 71.529 -3.024 RESID 56 (T): H 7.923 7.923 7.983 -0.060 RESID 57 (R): N 124.295 124.295 121.430 2.865 RESID 57 (R): HA 4.587 4.587 4.830 -0.243 RESID 57 (R): CA 52.325 52.325 54.970 -2.645 RESID 57 (R): CB 29.667 29.667 30.737 -1.070 RESID 57 (R): H 9.054 9.054 9.058 -0.004 RESID 58 (G): N 109.220 109.220 106.756 2.464 RESID 58 (G): CA 44.596 44.596 45.823 -1.227 RESID 58 (G): H 8.706 8.706 8.760 -0.054 RESID 59 (D): N 120.555 120.555 119.894 0.661 RESID 59 (D): HA 4.586 4.586 4.738 -0.152 RESID 59 (D): CA 50.369 50.369 52.964 -2.595 RESID 59 (D): CB 37.397 37.397 40.840 -3.443 RESID 59 (D): H 8.194 8.194 7.527 0.667 RESID 60 (G): N 107.833 107.833 108.572 -0.739 RESID 60 (G): CA 42.913 42.913 45.702 -2.789 RESID 60 (G): H 7.999 7.999 8.026 -0.027 RESID 61 (E): N 121.205 121.205 119.484 1.721 RESID 61 (E): HA 4.186 4.186 4.434 -0.248 RESID 61 (E): CA 53.994 53.994 54.987 -0.993 RESID 61 (E): CB 27.931 27.931 31.714 -3.783 RESID 61 (E): H 7.910 7.910 7.988 -0.078 RESID 62 (R): N 125.261 125.261 126.592 -1.331 RESID 62 (R): HA 4.812 4.812 4.958 -0.146 RESID 62 (R): CA 52.887 52.887 55.566 -2.679 RESID 62 (R): CB 28.918 28.918 32.323 -3.405 RESID 62 (R): H 8.219 8.219 8.501 -0.282 RESID 63 (F): N 120.777 120.777 118.493 2.284 RESID 63 (F): HA 4.879 4.879 4.695 0.184 RESID 63 (F): CA 52.800 52.800 55.350 -2.550 RESID 63 (F): CB 39.163 39.163 40.156 -0.993 RESID 63 (F): H 8.431 8.431 8.190 0.241 RESID 64 (W): N 119.550 119.550 120.614 -1.064 RESID 64 (W): HA 5.026 5.026 5.352 -0.326 RESID 64 (W): CA 53.189 53.189 55.384 -2.195 RESID 64 (W): CB 29.883 29.883 30.959 -1.076 RESID 64 (W): H 8.914 8.914 8.382 0.532 RESID 65 (M): N 118.324 118.324 121.046 -2.722 RESID 65 (M): HA 5.156 5.156 5.127 0.029 RESID 65 (M): CA 50.438 50.438 53.954 -3.516 RESID 65 (M): CB 32.296 32.296 35.346 -3.050 RESID 65 (M): H 9.282 9.282 9.137 0.145 RESID 66 (Q): N 119.469 119.469 119.335 0.134 RESID 66 (Q): HA 5.514 5.514 4.860 0.654 RESID 66 (Q): CA 49.965 49.965 52.729 -2.764 RESID 66 (Q): CB 28.500 28.500 28.211 0.289 RESID 66 (Q): H 8.785 8.785 8.876 -0.091 RESID 67 (P): HA 4.121 4.121 4.454 -0.333 RESID 67 (P): CA 60.866 60.866 63.915 -3.049 RESID 67 (P): CB 30.037 30.037 32.194 -2.157 RESID 68 (V): N 119.433 119.433 118.185 1.248 RESID 68 (V): HA 3.959 3.959 4.281 -0.322 RESID 68 (V): CA 57.834 57.834 61.062 -3.228 RESID 68 (V): CB 31.032 31.032 33.526 -2.494 RESID 68 (V): H 8.464 8.464 7.351 1.113 RESID 69 (R): N 127.119 127.119 128.223 -1.104 RESID 69 (R): HA 4.336 4.336 4.519 -0.183 RESID 69 (R): CA 51.812 51.812 55.831 -4.019 RESID 69 (R): CB 25.923 25.923 28.650 -2.727 RESID 69 (R): H 8.519 8.519 8.730 -0.211 RESID 70 (S): N 115.574 115.574 116.512 -0.938 RESID 70 (S): HA 4.598 4.598 4.662 -0.064 RESID 70 (S): CA 54.127 54.127 57.080 -2.953 RESID 70 (S): CB 62.189 62.189 65.264 -3.075 RESID 70 (S): H 7.955 7.955 7.972 -0.017 RESID 71 (T): N 114.592 114.592 115.176 -0.584 RESID 71 (T): HA 5.244 5.244 4.554 0.690 RESID 71 (T): CA 58.147 58.147 61.344 -3.197 RESID 71 (T): CB 66.895 66.895 69.507 -2.612 RESID 71 (T): H 8.285 8.285 8.551 -0.266 RESID 72 (F): N 125.101 125.101 122.845 2.256 RESID 72 (F): HA 4.941 4.941 4.372 0.569 RESID 72 (F): CA 53.135 53.135 56.823 -3.688 RESID 72 (F): CB 36.931 36.931 38.894 -1.963 RESID 72 (F): H 8.649 8.649 8.376 0.273 RESID 73 (E): N 129.014 129.014 125.663 3.351 RESID 73 (E): HA 3.551 3.551 3.932 -0.381 RESID 73 (E): CA 59.415 59.415 60.733 -1.318 RESID 73 (E): CB 33.892 33.892 27.762 6.130 RESID 73 (E): H 9.018 9.018 8.667 0.351 RESID 74 (P): CB 29.097 29.097 31.277 -2.180 RESID 75 (D): N 116.246 116.246 119.884 -3.638 RESID 75 (D): HA 4.450 4.450 4.567 -0.117 RESID 75 (D): CA 54.550 54.550 57.245 -2.695 RESID 75 (D): CB 37.741 37.741 40.501 -2.760 RESID 75 (D): H 7.493 7.493 8.124 -0.631 RESID 76 (L): N 121.503 121.503 116.900 4.603 RESID 76 (L): HA 3.986 3.986 4.370 -0.384 RESID 76 (L): CA 54.244 54.244 55.771 -1.527 RESID 76 (L): CB 37.239 37.239 41.940 -4.701 RESID 76 (L): H 7.651 7.651 7.726 -0.075 RESID 77 (D): N 120.554 120.554 120.632 -0.078 RESID 77 (D): HA 4.291 4.291 4.672 -0.381 RESID 77 (D): CA 54.695 54.695 56.791 -2.096 RESID 77 (D): CB 37.194 37.194 42.248 -5.054 RESID 77 (D): H 8.117 8.117 7.688 0.429 RESID 78 (A): N 121.953 121.953 123.135 -1.182 RESID 78 (A): HA 4.143 4.143 4.277 -0.134 RESID 78 (A): CA 52.370 52.370 54.551 -2.181 RESID 78 (A): CB 15.399 15.399 18.480 -3.081 RESID 78 (A): H 7.904 7.904 8.250 -0.346 RESID 79 (Y): N 119.746 119.746 120.387 -0.641 RESID 79 (Y): HA 3.889 3.889 4.030 -0.141 RESID 79 (Y): CA 59.385 59.385 61.873 -2.488 RESID 79 (Y): CB 35.811 35.811 38.155 -2.344 RESID 79 (Y): H 7.422 7.422 7.817 -0.395 RESID 80 (A): N 122.107 122.107 120.038 2.069 RESID 80 (A): HA 3.770 3.770 4.095 -0.325 RESID 80 (A): CA 52.530 52.530 55.150 -2.620 RESID 80 (A): CB 15.378 15.378 18.217 -2.839 RESID 80 (A): H 8.376 8.376 8.099 0.277 RESID 81 (E): N 118.620 118.620 118.570 0.050 RESID 81 (E): HA 3.844 3.844 3.986 -0.142 RESID 81 (E): CA 56.713 56.713 59.133 -2.420 RESID 81 (E): CB 26.879 26.879 29.509 -2.630 RESID 81 (E): H 8.149 8.149 7.667 0.482 RESID 82 (R): N 120.032 120.032 119.579 0.453 RESID 82 (R): HA 3.748 3.748 4.056 -0.308 RESID 82 (R): CA 56.787 56.787 58.834 -2.047 RESID 82 (R): CB 25.153 25.153 30.374 -5.221 RESID 82 (R): H 7.535 7.535 8.030 -0.495 RESID 83 (A): N 122.089 122.089 120.810 1.279 RESID 83 (A): HA 3.708 3.708 4.028 -0.320 RESID 83 (A): CA 52.325 52.325 54.890 -2.565 RESID 83 (A): CB 15.669 15.669 18.764 -3.095 RESID 83 (A): H 8.467 8.467 8.191 0.276 RESID 84 (A): N 118.529 118.529 116.749 1.780 RESID 84 (A): HA 4.242 4.242 4.535 -0.293 RESID 84 (A): CA 49.989 49.989 51.668 -1.679 RESID 84 (A): CB 15.181 15.181 17.844 -2.663 RESID 84 (A): H 7.517 7.517 7.616 -0.099 RESID 85 (R): N 117.478 117.478 117.800 -0.322 RESID 85 (R): HA 3.987 3.987 4.377 -0.390 RESID 85 (R): CA 55.691 55.691 57.456 -1.765 RESID 85 (R): CB 27.586 27.586 31.583 -3.997 RESID 85 (R): H 7.278 7.278 7.753 -0.475 RESID 86 (I): N 118.079 118.079 118.791 -0.712 RESID 86 (I): HA 3.747 3.747 4.202 -0.456 RESID 86 (I): CA 60.531 60.531 61.736 -1.205 RESID 86 (I): CB 36.213 36.213 39.486 -3.273 RESID 86 (I): H 7.286 7.286 7.550 -0.264 RESID 87 (D): N 117.833 117.833 121.410 -3.577 RESID 87 (D): HA 4.980 4.980 5.017 -0.037 RESID 87 (D): CA 47.642 47.642 52.014 -4.372 RESID 87 (D): CB 39.176 39.176 41.596 -2.420 RESID 87 (D): H 7.973 7.973 7.805 0.168 RESID 88 (P): HA 4.641 4.641 4.290 0.351 RESID 88 (P): CA 60.549 60.549 64.493 -3.944 RESID 88 (P): CB 29.559 29.559 31.906 -2.347 RESID 89 (D): N 120.189 120.189 118.050 2.139 RESID 89 (D): HA 4.686 4.686 4.657 0.029 RESID 89 (D): CB 39.373 39.373 40.390 -1.017 RESID 89 (D): H 7.960 7.960 8.579 -0.619 RESID 90 (I): N 120.372 120.372 120.505 -0.133 RESID 90 (I): HA 4.555 4.555 4.586 -0.031 RESID 90 (I): CA 60.022 60.022 60.871 -0.849 RESID 90 (I): CB 38.198 38.198 40.227 -2.029 RESID 90 (I): H 7.234 7.234 7.269 -0.035 RESID 91 (W): N 122.596 122.596 124.907 -2.311 RESID 91 (W): HA 4.889 4.889 4.909 -0.020 RESID 91 (W): CA 52.667 52.667 56.440 -3.773 RESID 91 (W): CB 28.630 28.630 32.390 -3.760 RESID 91 (W): H 9.295 9.295 9.206 0.089 RESID 92 (V): N 118.958 118.958 120.960 -2.002 RESID 92 (V): HA 5.148 5.148 4.795 0.353 RESID 92 (V): CA 59.397 59.397 61.695 -2.298 RESID 92 (V): CB 31.825 31.825 33.877 -2.051 RESID 92 (V): H 9.040 9.040 8.821 0.219 RESID 93 (V): N 129.129 129.129 127.806 1.323 RESID 93 (V): HA 4.769 4.769 4.670 0.099 RESID 93 (V): CA 57.315 57.315 60.912 -3.597 RESID 93 (V): CB 32.548 32.548 33.837 -1.289 RESID 93 (V): H 9.201 9.201 9.224 -0.023 RESID 94 (E): N 126.192 126.192 127.647 -1.455 RESID 94 (E): HA 5.412 5.412 4.786 0.626 RESID 94 (E): CA 51.764 51.764 54.222 -2.458 RESID 94 (E): CB 29.584 29.584 31.647 -2.063 RESID 94 (E): H 9.161 9.161 8.648 0.513 RESID 95 (I): N 125.285 125.285 127.131 -1.846 RESID 95 (I): HA 4.771 4.771 4.403 0.368 RESID 95 (I): CA 57.319 57.319 60.493 -3.174 RESID 95 (I): CB 38.475 38.475 39.239 -0.764 RESID 95 (I): H 9.347 9.347 8.062 1.285 RESID 96 (E): N 128.539 128.539 128.588 -0.049 RESID 96 (E): HA 5.155 5.155 4.638 0.517 RESID 96 (E): CA 52.551 52.551 56.576 -4.025 RESID 96 (E): CB 29.061 29.061 31.088 -2.027 RESID 96 (E): H 9.390 9.390 8.373 1.017 RESID 97 (D): N 123.516 123.516 124.711 -1.195 RESID 97 (D): HA 5.319 5.319 4.996 0.323 RESID 97 (D): CA 50.769 50.769 52.121 -1.352 RESID 97 (D): CB 45.837 45.837 44.039 1.798 RESID 97 (D): H 8.582 8.582 8.614 -0.032 RESID 98 (R): N 127.597 127.597 120.936 6.661 RESID 98 (R): HA 4.071 4.071 4.426 -0.355 RESID 98 (R): CA 56.486 56.486 56.937 -0.451 RESID 98 (R): CB 27.570 27.570 30.821 -3.251 RESID 98 (R): H 8.914 8.914 8.713 0.202 RESID 99 (D): N 115.196 115.196 117.729 -2.533 RESID 99 (D): HA 4.978 4.978 4.761 0.217 RESID 99 (D): CA 51.008 51.008 53.225 -2.217 RESID 99 (D): CB 39.782 39.782 41.824 -2.042 RESID 99 (D): H 7.379 7.379 8.368 -0.989 RESID 100 (G): N 106.976 106.976 108.467 -1.491 RESID 100 (G): CA 44.633 44.633 46.149 -1.516 RESID 100 (G): H 7.481 7.481 7.873 -0.392 RESID 101 (R): N 120.072 120.072 118.176 1.896 RESID 101 (R): HA 3.442 3.442 4.172 -0.730 RESID 101 (R): CA 54.187 54.187 56.199 -2.012 RESID 101 (R): CB 27.859 27.859 31.235 -3.376 RESID 101 (R): H 8.798 8.798 8.504 0.294 RESID 102 (H): N 112.990 112.990 114.430 -1.440 RESID 102 (H): HA 4.353 4.353 4.732 -0.379 RESID 102 (H): CA 51.683 51.683 55.666 -3.983 RESID 102 (H): CB 29.524 29.524 31.279 -1.755 RESID 102 (H): H 5.928 5.928 7.990 -2.062 RESID 103 (F): N 106.623 106.623 116.319 -9.696 RESID 103 (F): HA 3.393 3.393 4.057 -0.664 RESID 103 (F): CA 57.875 57.875 59.393 -1.518 RESID 103 (F): CB 33.351 33.351 37.627 -4.276 RESID 103 (F): H 6.660 6.660 7.394 -0.734 RESID 104 (L): N 123.743 123.743 119.109 4.634 RESID 104 (L): HA 4.248 4.248 4.285 -0.037 RESID 104 (L): CA 52.850 52.850 55.255 -2.405 RESID 104 (L): CB 38.257 38.257 42.132 -3.874 RESID 104 (L): H 10.737 10.737 7.728 3.009 RESID 105 (T): N 113.822 113.822 114.465 -0.643 RESID 105 (T): HA 4.313 4.313 4.131 0.182 RESID 105 (T): CA 59.658 59.658 63.385 -3.727 RESID 105 (T): CB 66.210 66.210 69.092 -2.882 RESID 105 (T): H 9.213 9.213 8.495 0.718 RESID 106 (E): N 123.871 123.871 121.523 2.348 RESID 106 (E): HA 4.613 4.613 4.450 0.163 RESID 106 (E): CB 24.135 24.135 29.419 -5.284 RESID 106 (E): H 7.734 7.734 8.207 -0.473 RESID 107 (P): HA 4.264 4.264 4.367 -0.103 RESID 107 (P): CA 61.464 61.464 63.094 -1.630 RESID 107 (P): CB 29.803 29.803 32.226 -2.423 RESID 108 (V): N 120.628 120.628 124.214 -3.586 RESID 108 (V): CA 57.808 57.808 59.908 -2.100 RESID 108 (V): CB 32.190 32.190 33.743 -1.553 RESID 108 (V): H 8.137 8.137 8.266 -0.129 RESID 109 (E): N 128.850 128.850 128.171 0.679 RESID 109 (E): HA 4.439 4.439 4.312 0.127 RESID 109 (E): CA 53.908 53.908 57.439 -3.531 RESID 109 (E): CB 28.447 28.447 30.939 -2.493 RESID 109 (E): H 9.095 9.095 8.939 0.156 N HA C CA CB H RESID 3 (L): -0.951 -0.366 ----- -2.195 -2.643 -0.011 RESID 4 (L): -1.614 0.168 ----- -2.659 -1.329 -0.215 RESID 5 (S): -0.446 0.339 ----- -1.262 -3.197 0.083 RESID 6 (T): 3.009 0.211 ----- -2.030 -2.480 -0.262 RESID 7 (D): -1.213 -0.075 ----- -2.335 -3.599 1.217 RESID 8 (I): 3.295 -0.050 ----- -2.458 -1.383 0.096 RESID 9 (W): 4.868 -0.519 ----- 0.367 -1.277 1.183 RESID 10 (V): 1.461 -0.469 ----- -2.279 -1.725 1.624 RESID 11 (A): -1.167 -0.170 ----- -2.875 -3.051 -0.392 RESID 12 (A): -1.126 -0.284 ----- -2.459 -3.632 0.126 RESID 13 (L): 1.255 -0.456 ----- -2.532 -3.453 -1.120 RESID 14 (I): -0.478 -0.497 ----- -2.195 -1.590 -0.507 RESID 15 (R): -1.917 0.057 ----- -4.023 -2.442 -0.229 RESID 16 (R): -0.310 -0.343 ----- -1.041 -1.171 -0.379 RESID 17 (A): 2.298 0.146 ----- 8.580 -3.068 -0.078 RESID 18 (E): -1.365 -0.186 ----- -2.195 -2.892 0.258 RESID 19 (L): 2.326 -0.206 ----- -1.642 -2.883 0.100 RESID 20 (G): 0.467 ----- ----- -1.831 ----- 0.190 RESID 21 (G): -1.519 ----- ----- -2.722 ----- 0.088 RESID 22 (A): 3.071 -0.514 ----- -2.151 -2.461 0.707 RESID 23 (F): -2.364 -0.020 ----- -3.305 -3.810 0.033 RESID 24 (A): -0.020 -0.064 ----- -2.847 -0.648 0.432 RESID 25 (T): 1.870 -0.032 ----- -3.774 -0.934 0.700 RESID 26 (V): 3.249 -0.594 ----- -0.735 -4.619 0.347 RESID 27 (A): 1.606 -0.061 ----- -2.331 -3.204 -0.635 RESID 28 (R): -1.090 -0.248 ----- -1.900 -2.550 0.760 RESID 29 (K): 3.300 -0.255 ----- -1.785 -2.753 0.090 RESID 30 (G): ----- ----- ----- -3.039 ----- ----- RESID 31 (D): -0.467 -0.160 ----- -1.910 -1.969 0.345 RESID 32 (A): 2.775 0.156 ----- -1.738 -2.093 0.288 RESID 33 (R): -3.898 0.364 ----- -3.265 -2.573 -0.894 RESID 34 (A): 2.177 0.024 ----- -2.337 -1.492 0.629 RESID 35 (G): -0.895 ----- ----- -0.604 ----- -0.005 RESID 36 (A): 0.889 -0.387 ----- -2.656 -3.252 0.619 RESID 37 (V): -1.709 -0.353 ----- ----- -1.968 -0.389 RESID 38 (L): -1.061 0.253 ----- -2.603 -2.547 0.059 RESID 39 (V): -0.845 0.128 ----- -2.662 -0.508 -0.273 RESID 40 (K): 0.473 0.815 ----- -6.283 -1.518 1.415 RESID 41 (A): 2.540 0.465 ----- 0.174 -2.786 1.118 RESID 42 (V): 7.153 0.013 ----- -1.602 -2.820 0.763 RESID 43 (D): -2.190 0.046 ----- -4.309 -0.921 0.183 RESID 44 (R): 2.480 0.050 ----- -2.834 -1.497 0.616 RESID 45 (R): 2.767 -0.075 ----- -1.677 -1.938 0.553 RESID 46 (E): -0.027 -0.202 ----- -2.396 -2.472 -0.089 RESID 47 (G): -1.176 ----- ----- -2.088 ----- -0.243 RESID 48 (T): -3.447 0.444 ----- -4.518 0.017 0.141 RESID 49 (A): -0.698 0.342 ----- -2.810 -1.246 0.133 RESID 50 (R): -3.066 -0.002 ----- -1.685 1.148 -0.430 RESID 51 (L): 2.521 0.976 ----- -3.533 -0.922 0.273 RESID 52 (F): 2.321 -0.020 ----- -1.885 -1.790 0.659 RESID 53 (S): -0.217 -0.380 ----- -3.162 -2.619 0.446 RESID 54 (E): 1.662 -1.161 ----- -2.054 2.158 0.215 RESID 55 (A): 6.094 -0.190 ----- -3.166 -1.416 0.913 RESID 56 (T): -0.267 -0.341 ----- -1.739 -3.024 -0.060 RESID 57 (R): 2.865 -0.243 ----- -2.645 -1.070 -0.004 RESID 58 (G): 2.464 ----- ----- -1.227 ----- -0.054 RESID 59 (D): 0.661 -0.152 ----- -2.595 -3.443 0.667 RESID 60 (G): -0.739 ----- ----- -2.789 ----- -0.027 RESID 61 (E): 1.721 -0.248 ----- -0.993 -3.783 -0.078 RESID 62 (R): -1.331 -0.146 ----- -2.679 -3.405 -0.282 RESID 63 (F): 2.284 0.184 ----- -2.550 -0.993 0.241 RESID 64 (W): -1.064 -0.326 ----- -2.195 -1.076 0.532 RESID 65 (M): -2.722 0.029 ----- -3.516 -3.050 0.145 RESID 66 (Q): 0.134 0.654 ----- -2.764 0.289 -0.091 RESID 67 (P): ----- -0.333 ----- -3.049 -2.157 ----- RESID 68 (V): 1.248 -0.322 ----- -3.228 -2.494 1.113 RESID 69 (R): -1.104 -0.183 ----- -4.019 -2.727 -0.211 RESID 70 (S): -0.938 -0.064 ----- -2.953 -3.075 -0.017 RESID 71 (T): -0.584 0.690 ----- -3.197 -2.612 -0.266 RESID 72 (F): 2.256 0.569 ----- -3.688 -1.963 0.273 RESID 73 (E): 3.351 -0.381 ----- -1.318 6.130 0.351 RESID 74 (P): ----- ----- ----- ----- -2.180 ----- RESID 75 (D): -3.638 -0.117 ----- -2.695 -2.760 -0.631 RESID 76 (L): 4.603 -0.384 ----- -1.527 -4.701 -0.075 RESID 77 (D): -0.078 -0.381 ----- -2.096 -5.054 0.429 RESID 78 (A): -1.182 -0.134 ----- -2.181 -3.081 -0.346 RESID 79 (Y): -0.641 -0.141 ----- -2.488 -2.344 -0.395 RESID 80 (A): 2.069 -0.325 ----- -2.620 -2.839 0.277 RESID 81 (E): 0.050 -0.142 ----- -2.420 -2.630 0.482 RESID 82 (R): 0.453 -0.308 ----- -2.047 -5.221 -0.495 RESID 83 (A): 1.279 -0.320 ----- -2.565 -3.095 0.276 RESID 84 (A): 1.780 -0.293 ----- -1.679 -2.663 -0.099 RESID 85 (R): -0.322 -0.390 ----- -1.765 -3.997 -0.475 RESID 86 (I): -0.712 -0.456 ----- -1.205 -3.273 -0.264 RESID 87 (D): -3.577 -0.037 ----- -4.372 -2.420 0.168 RESID 88 (P): ----- 0.351 ----- -3.944 -2.347 ----- RESID 89 (D): 2.139 0.029 ----- ----- -1.017 -0.619 RESID 90 (I): -0.133 -0.031 ----- -0.849 -2.029 -0.035 RESID 91 (W): -2.311 -0.020 ----- -3.773 -3.760 0.089 RESID 92 (V): -2.002 0.353 ----- -2.298 -2.051 0.219 RESID 93 (V): 1.323 0.099 ----- -3.597 -1.289 -0.023 RESID 94 (E): -1.455 0.626 ----- -2.458 -2.063 0.513 RESID 95 (I): -1.846 0.368 ----- -3.174 -0.764 1.285 RESID 96 (E): -0.049 0.517 ----- -4.025 -2.027 1.017 RESID 97 (D): -1.195 0.323 ----- -1.352 1.798 -0.032 RESID 98 (R): 6.661 -0.355 ----- -0.451 -3.251 0.202 RESID 99 (D): -2.533 0.217 ----- -2.217 -2.042 -0.989 RESID 100 (G): -1.491 ----- ----- -1.516 ----- -0.392 RESID 101 (R): 1.896 -0.730 ----- -2.012 -3.376 0.294 RESID 102 (H): -1.440 -0.379 ----- -3.983 -1.755 -2.062 RESID 103 (F): -9.696 -0.664 ----- -1.518 -4.276 -0.734 RESID 104 (L): 4.634 -0.037 ----- -2.405 -3.874 3.009 RESID 105 (T): -0.643 0.182 ----- -3.727 -2.882 0.718 RESID 106 (E): 2.348 0.163 ----- ----- -5.284 -0.473 RESID 107 (P): ----- -0.103 ----- -1.630 -2.423 ----- RESID 108 (V): -3.586 ----- ----- -2.100 -1.553 -0.129 RESID 109 (E): 0.679 0.127 ----- -3.531 -2.493 0.156 DATA CS_STAT_INFO N RMS: 2.490 ppm Count: 102 Average Difference: -0.297 +/- 2.485 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 98 Average Difference: 0.068 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.759 ppm Count: 104 Average Difference: 2.331 +/- 1.483 ppm DATA CS_STAT_INFO CB RMS: 2.719 ppm Count: 100 Average Difference: 2.242 +/- 1.545 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 102 Average Difference: -0.141 +/- 0.629 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.380 4.380 5.265 -0.885 RESID 2 (M): CA 52.819 52.819 54.517 -1.698 RESID 2 (M): CB 30.830 30.830 34.081 -3.251 RESID 3 (L): N 123.960 123.960 122.909 1.051 RESID 3 (L): HA 4.290 4.290 4.702 -0.412 RESID 3 (L): CA 52.670 52.670 54.811 -2.141 RESID 3 (L): CB 39.928 39.928 41.852 -1.923 RESID 3 (L): H 8.399 8.399 8.538 -0.139 RESID 4 (L): N 123.372 123.372 122.358 1.014 RESID 4 (L): HA 4.457 4.457 4.096 0.361 RESID 4 (L): CA 51.647 51.647 55.266 -3.619 RESID 4 (L): CB 41.002 41.002 42.442 -1.440 RESID 4 (L): H 8.134 8.134 7.596 0.538 RESID 5 (S): N 117.439 117.439 113.141 4.298 RESID 5 (S): HA 4.628 4.628 4.712 -0.084 RESID 5 (S): CA 56.192 56.192 56.478 -0.286 RESID 5 (S): CB 61.291 61.291 65.374 -4.083 RESID 5 (S): H 8.075 8.075 7.544 0.531 RESID 6 (T): N 121.297 121.297 118.849 2.448 RESID 6 (T): HA 3.713 3.713 3.952 -0.239 RESID 6 (T): CA 64.981 64.981 66.917 -1.936 RESID 6 (T): CB 65.860 65.860 68.577 -2.717 RESID 6 (T): H 7.681 7.681 8.588 -0.907 RESID 7 (D): N 119.550 119.550 120.917 -1.367 RESID 7 (D): HA 3.742 3.742 4.176 -0.434 RESID 7 (D): CA 54.997 54.997 57.068 -2.071 RESID 7 (D): CB 36.792 36.792 40.792 -4.000 RESID 7 (D): H 9.044 9.044 7.812 1.232 RESID 8 (I): N 123.495 123.495 119.436 4.059 RESID 8 (I): HA 3.721 3.721 3.725 -0.004 RESID 8 (I): CA 60.975 60.975 63.928 -2.953 RESID 8 (I): CB 35.127 35.127 36.802 -1.675 RESID 8 (I): H 7.749 7.749 7.372 0.377 RESID 9 (W): N 124.446 124.446 119.886 4.560 RESID 9 (W): HA 3.844 3.844 4.400 -0.556 RESID 9 (W): CA 60.136 60.136 60.365 -0.229 RESID 9 (W): CB 26.975 26.975 28.577 -1.602 RESID 9 (W): H 8.232 8.232 7.247 0.985 RESID 10 (V): N 121.207 121.207 119.902 1.305 RESID 10 (V): HA 3.165 3.165 3.487 -0.322 RESID 10 (V): CA 64.235 64.235 66.645 -2.410 RESID 10 (V): CB 29.016 29.016 31.114 -2.098 RESID 10 (V): H 9.240 9.240 7.959 1.281 RESID 11 (A): N 120.679 120.679 122.345 -1.666 RESID 11 (A): HA 3.849 3.849 3.907 -0.058 RESID 11 (A): CA 52.479 52.479 55.441 -2.962 RESID 11 (A): CB 15.145 15.145 18.056 -2.911 RESID 11 (A): H 7.718 7.718 8.263 -0.545 RESID 12 (A): N 120.217 120.217 121.383 -1.166 RESID 12 (A): HA 3.905 3.905 4.113 -0.208 RESID 12 (A): CA 51.996 51.996 54.631 -2.635 RESID 12 (A): CB 14.939 14.939 18.411 -3.472 RESID 12 (A): H 7.642 7.642 7.477 0.165 RESID 13 (L): N 122.821 122.821 121.400 1.421 RESID 13 (L): HA 3.545 3.545 3.996 -0.451 RESID 13 (L): CA 55.541 55.541 57.959 -2.418 RESID 13 (L): CB 38.449 38.449 41.874 -3.425 RESID 13 (L): H 7.320 7.320 8.215 -0.895 RESID 14 (I): N 117.258 117.258 118.148 -0.890 RESID 14 (I): HA 3.052 3.052 3.598 -0.546 RESID 14 (I): CA 62.205 62.205 64.197 -1.992 RESID 14 (I): CB 34.777 34.777 36.617 -1.840 RESID 14 (I): H 8.105 8.105 8.632 -0.527 RESID 15 (R): N 117.921 117.921 119.453 -1.532 RESID 15 (R): HA 3.960 3.960 4.055 -0.095 RESID 15 (R): CA 56.068 56.068 58.562 -2.494 RESID 15 (R): CB 27.302 27.302 29.831 -2.530 RESID 15 (R): H 7.574 7.574 7.911 -0.337 RESID 16 (R): N 118.635 118.635 118.304 0.331 RESID 16 (R): HA 3.701 3.701 4.215 -0.514 RESID 16 (R): CA 57.654 57.654 58.160 -0.506 RESID 16 (R): CB 28.131 28.131 29.699 -1.568 RESID 16 (R): H 7.832 7.832 8.325 -0.493 RESID 17 (A): N 122.335 122.335 123.281 -0.946 RESID 17 (A): HA 3.052 3.052 2.907 0.145 RESID 17 (A): CA 62.360 62.360 54.143 8.217 RESID 17 (A): CB 15.553 15.553 17.829 -2.276 RESID 17 (A): H 7.856 7.856 8.028 -0.172 RESID 18 (E): N 118.223 118.223 119.120 -0.897 RESID 18 (E): HA 3.991 3.991 4.158 -0.167 RESID 18 (E): CA 56.489 56.489 58.531 -2.042 RESID 18 (E): CB 26.786 26.786 29.297 -2.511 RESID 18 (E): H 8.303 8.303 7.777 0.526 RESID 19 (L): N 122.454 122.454 120.802 1.652 RESID 19 (L): HA 4.004 4.004 4.010 -0.006 RESID 19 (L): CA 54.857 54.857 56.678 -1.821 RESID 19 (L): CB 39.115 39.115 41.938 -2.823 RESID 19 (L): H 8.402 8.402 7.652 0.750 RESID 20 (G): N 105.446 105.446 104.961 0.485 RESID 20 (G): CA 42.743 42.743 45.266 -2.523 RESID 20 (G): H 7.468 7.468 7.950 -0.482 RESID 21 (G): N 107.714 107.714 108.059 -0.345 RESID 21 (G): CA 42.627 42.627 44.572 -1.946 RESID 21 (G): H 7.754 7.754 7.736 0.018 RESID 22 (A): N 123.725 123.725 123.392 0.333 RESID 22 (A): HA 4.664 4.664 4.357 0.307 RESID 22 (A): CA 48.238 48.238 51.640 -3.402 RESID 22 (A): CB 19.283 19.283 20.428 -1.145 RESID 22 (A): H 8.012 8.012 7.506 0.506 RESID 23 (F): N 117.564 117.564 121.149 -3.585 RESID 23 (F): HA 4.839 4.839 4.641 0.198 RESID 23 (F): CA 53.762 53.762 57.721 -3.958 RESID 23 (F): CB 38.656 38.656 41.095 -2.439 RESID 23 (F): H 8.128 8.128 8.013 0.115 RESID 24 (A): N 128.638 128.638 129.033 -0.395 RESID 24 (A): HA 5.452 5.452 5.431 0.021 RESID 24 (A): CA 47.511 47.511 50.839 -3.328 RESID 24 (A): CB 21.378 21.378 22.321 -0.943 RESID 24 (A): H 8.542 8.542 8.050 0.492 RESID 25 (T): N 115.207 115.207 114.409 0.798 RESID 25 (T): HA 4.394 4.394 4.366 0.028 RESID 25 (T): CA 57.830 57.830 61.593 -3.763 RESID 25 (T): CB 69.095 69.095 70.542 -1.447 RESID 25 (T): H 9.003 9.003 8.433 0.570 RESID 26 (V): N 125.712 125.712 122.925 2.787 RESID 26 (V): HA 4.182 4.182 4.552 -0.370 RESID 26 (V): CA 60.486 60.486 61.759 -1.273 RESID 26 (V): CB 28.548 28.548 32.775 -4.227 RESID 26 (V): H 8.739 8.739 8.387 0.352 RESID 27 (A): N 134.206 134.206 131.901 2.305 RESID 27 (A): HA 4.245 4.245 4.581 -0.336 RESID 27 (A): CA 50.742 50.742 51.812 -1.070 RESID 27 (A): CB 16.531 16.531 20.665 -4.134 RESID 27 (A): H 8.412 8.412 9.363 -0.951 RESID 28 (R): N 117.751 117.751 118.057 -0.306 RESID 28 (R): HA 4.208 4.208 4.346 -0.138 RESID 28 (R): CA 53.658 53.658 56.209 -2.551 RESID 28 (R): CB 31.000 31.000 33.803 -2.803 RESID 28 (R): H 8.090 8.090 7.664 0.426 RESID 29 (K): N 128.417 128.417 123.863 4.554 RESID 29 (K): HA 3.109 3.109 2.693 0.416 RESID 29 (K): CA 52.792 52.792 53.687 -0.895 RESID 29 (K): CB 30.289 30.289 32.304 -2.015 RESID 29 (K): H 8.536 8.536 8.412 0.124 RESID 30 (G): CA 40.858 40.858 44.910 -4.052 RESID 31 (D): N 120.477 120.477 124.634 -4.157 RESID 31 (D): HA 4.504 4.504 4.199 0.305 RESID 31 (D): CA 52.637 52.637 54.891 -2.254 RESID 31 (D): CB 40.350 40.350 41.232 -0.882 RESID 31 (D): H 8.445 8.445 8.188 0.257 RESID 32 (A): N 133.865 133.865 128.628 5.237 RESID 32 (A): HA 4.369 4.369 4.353 0.016 RESID 32 (A): CA 53.287 53.287 54.812 -1.525 RESID 32 (A): CB 17.055 17.055 19.122 -2.067 RESID 32 (A): H 9.236 9.236 8.888 0.348 RESID 33 (R): N 113.991 113.991 118.596 -4.605 RESID 33 (R): HA 4.414 4.414 4.102 0.312 RESID 33 (R): CA 55.785 55.785 59.388 -3.603 RESID 33 (R): CB 28.183 28.183 30.936 -2.753 RESID 33 (R): H 7.913 7.913 8.031 -0.118 RESID 34 (A): N 120.593 120.593 118.221 2.372 RESID 34 (A): HA 4.674 4.674 4.833 -0.159 RESID 34 (A): CA 48.536 48.536 50.645 -2.109 RESID 34 (A): CB 17.814 17.814 20.163 -2.349 RESID 34 (A): H 8.306 8.306 8.144 0.162 RESID 35 (G): N 107.349 107.349 108.552 -1.203 RESID 35 (G): CA 44.450 44.450 45.390 -0.940 RESID 35 (G): H 7.715 7.715 8.213 -0.498 RESID 36 (A): N 127.073 127.073 123.277 3.796 RESID 36 (A): HA 4.358 4.358 4.644 -0.286 RESID 36 (A): CA 49.141 49.141 51.531 -2.390 RESID 36 (A): CB 16.967 16.967 20.482 -3.515 RESID 36 (A): H 8.935 8.935 7.993 0.942 RESID 37 (V): N 116.903 116.903 118.108 -1.205 RESID 37 (V): HA 4.749 4.749 5.324 -0.575 RESID 37 (V): CB 33.582 33.582 35.453 -1.871 RESID 37 (V): H 7.830 7.830 8.214 -0.384 RESID 38 (L): N 126.366 126.366 126.101 0.265 RESID 38 (L): HA 5.531 5.531 5.333 0.198 RESID 38 (L): CA 50.875 50.875 53.502 -2.627 RESID 38 (L): CB 41.970 41.970 45.137 -3.167 RESID 38 (L): H 8.926 8.926 8.839 0.087 RESID 39 (V): N 121.843 121.843 122.135 -0.292 RESID 39 (V): HA 4.879 4.879 4.581 0.298 RESID 39 (V): CA 58.343 58.343 61.195 -2.852 RESID 39 (V): CB 32.192 32.192 32.590 -0.398 RESID 39 (V): H 8.819 8.819 9.041 -0.222 RESID 40 (K): N 129.592 129.592 129.056 0.536 RESID 40 (K): HA 5.279 5.279 4.593 0.686 RESID 40 (K): CA 47.991 47.991 55.893 -7.902 RESID 40 (K): CB 31.682 31.682 34.422 -2.740 RESID 40 (K): H 9.438 9.438 8.233 1.205 RESID 41 (A): N 131.659 131.659 129.043 2.616 RESID 41 (A): HA 5.249 5.249 5.357 -0.108 RESID 41 (A): CA 51.816 51.816 50.763 1.053 RESID 41 (A): CB 17.645 17.645 22.454 -4.809 RESID 41 (A): H 9.349 9.349 8.816 0.533 RESID 42 (V): N 127.668 127.668 123.020 4.648 RESID 42 (V): HA 4.269 4.269 4.275 -0.006 RESID 42 (V): CA 59.621 59.621 60.789 -1.168 RESID 42 (V): CB 31.878 31.878 35.073 -3.195 RESID 42 (V): H 9.517 9.517 8.503 1.014 RESID 43 (D): N 127.524 127.524 126.032 1.492 RESID 43 (D): HA 4.886 4.886 5.113 -0.227 RESID 43 (D): CA 49.630 49.630 53.747 -4.117 RESID 43 (D): CB 38.527 38.527 40.370 -1.843 RESID 43 (D): H 8.821 8.821 8.834 -0.013 RESID 44 (R): N 123.676 123.676 124.406 -0.730 RESID 44 (R): HA 4.095 4.095 4.029 0.066 RESID 44 (R): CA 54.671 54.671 58.196 -3.525 RESID 44 (R): CB 28.094 28.094 30.064 -1.970 RESID 44 (R): H 8.435 8.435 8.710 -0.275 RESID 45 (R): N 120.486 120.486 118.725 1.761 RESID 45 (R): HA 4.131 4.131 4.102 0.029 RESID 45 (R): CA 56.607 56.607 58.762 -2.155 RESID 45 (R): CB 28.064 28.064 30.357 -2.293 RESID 45 (R): H 8.551 8.551 8.100 0.451 RESID 46 (E): N 116.189 116.189 115.345 0.844 RESID 46 (E): HA 4.253 4.253 4.412 -0.159 RESID 46 (E): CA 53.438 53.438 56.282 -2.844 RESID 46 (E): CB 28.616 28.616 31.630 -3.014 RESID 46 (E): H 7.918 7.918 7.789 0.129 RESID 47 (G): N 108.218 108.218 109.382 -1.164 RESID 47 (G): CA 43.970 43.970 45.408 -1.438 RESID 47 (G): H 8.159 8.159 8.729 -0.570 RESID 48 (T): N 109.683 109.683 111.946 -2.263 RESID 48 (T): HA 4.639 4.639 4.250 0.389 RESID 48 (T): CA 57.215 57.215 61.249 -4.034 RESID 48 (T): CB 69.275 69.275 69.678 -0.403 RESID 48 (T): H 7.485 7.485 7.397 0.088 RESID 49 (A): N 122.571 122.571 123.313 -0.742 RESID 49 (A): HA 5.156 5.156 4.776 0.380 RESID 49 (A): CA 48.011 48.011 51.122 -3.111 RESID 49 (A): CB 21.004 21.004 22.693 -1.689 RESID 49 (A): H 8.530 8.530 8.375 0.155 RESID 50 (R): N 115.654 115.654 120.162 -4.508 RESID 50 (R): HA 4.640 4.640 4.632 0.008 RESID 50 (R): CA 51.506 51.506 55.033 -3.527 RESID 50 (R): CB 33.832 33.832 34.585 -0.753 RESID 50 (R): H 8.168 8.168 8.767 -0.599 RESID 51 (L): N 122.400 122.400 122.040 0.360 RESID 51 (L): HA 5.274 5.274 4.552 0.722 RESID 51 (L): CA 50.376 50.376 53.958 -3.582 RESID 51 (L): CB 44.159 44.159 45.509 -1.350 RESID 51 (L): H 8.213 8.213 8.241 -0.028 RESID 52 (F): N 124.579 124.579 122.131 2.448 RESID 52 (F): HA 5.550 5.550 5.679 -0.129 RESID 52 (F): CA 53.674 53.674 55.654 -1.980 RESID 52 (F): CB 40.619 40.619 43.058 -2.439 RESID 52 (F): H 9.546 9.546 9.049 0.497 RESID 53 (S): N 115.953 115.953 115.583 0.370 RESID 53 (S): HA 5.267 5.267 5.479 -0.212 RESID 53 (S): CA 53.513 53.513 56.449 -2.936 RESID 53 (S): CB 64.255 64.255 66.006 -1.751 RESID 53 (S): H 9.727 9.727 9.167 0.560 RESID 54 (E): N 124.987 124.987 126.704 -1.717 RESID 54 (E): HA 3.608 3.608 4.487 -0.879 RESID 54 (E): CA 53.317 53.317 54.627 -1.310 RESID 54 (E): CB 32.677 32.677 30.052 2.625 RESID 54 (E): H 8.431 8.431 8.125 0.306 RESID 55 (A): N 127.789 127.789 120.572 7.217 RESID 55 (A): HA 4.260 4.260 4.288 -0.028 RESID 55 (A): CA 48.005 48.005 51.177 -3.172 RESID 55 (A): CB 19.682 19.682 21.108 -1.426 RESID 55 (A): H 8.430 8.430 7.377 1.053 RESID 56 (T): N 111.341 111.341 111.358 -0.017 RESID 56 (T): HA 5.038 5.038 5.254 -0.216 RESID 56 (T): CA 58.078 58.078 60.343 -2.265 RESID 56 (T): CB 68.505 68.505 71.348 -2.843 RESID 56 (T): H 7.923 7.923 8.089 -0.166 RESID 57 (R): N 124.295 124.295 123.539 0.756 RESID 57 (R): HA 4.587 4.587 4.503 0.084 RESID 57 (R): CA 52.325 52.325 55.798 -3.473 RESID 57 (R): CB 29.667 29.667 30.974 -1.307 RESID 57 (R): H 9.054 9.054 9.012 0.042 RESID 58 (G): N 109.220 109.220 107.514 1.706 RESID 58 (G): CA 44.596 44.596 45.883 -1.288 RESID 58 (G): H 8.706 8.706 8.764 -0.058 RESID 59 (D): N 120.555 120.555 119.125 1.430 RESID 59 (D): HA 4.586 4.586 4.687 -0.101 RESID 59 (D): CA 50.369 50.369 53.522 -3.153 RESID 59 (D): CB 37.397 37.397 41.302 -3.905 RESID 59 (D): H 8.194 8.194 7.477 0.717 RESID 60 (G): N 107.833 107.833 109.144 -1.311 RESID 60 (G): CA 42.913 42.913 45.948 -3.035 RESID 60 (G): H 7.999 7.999 8.011 -0.012 RESID 61 (E): N 121.205 121.205 119.900 1.305 RESID 61 (E): HA 4.186 4.186 4.160 0.026 RESID 61 (E): CA 53.994 53.994 56.621 -2.627 RESID 61 (E): CB 27.931 27.931 30.010 -2.079 RESID 61 (E): H 7.910 7.910 8.095 -0.185 RESID 62 (R): N 125.261 125.261 128.272 -3.011 RESID 62 (R): HA 4.812 4.812 4.909 -0.097 RESID 62 (R): CA 52.887 52.887 56.581 -3.694 RESID 62 (R): CB 28.918 28.918 31.768 -2.850 RESID 62 (R): H 8.219 8.219 8.292 -0.073 RESID 63 (F): N 120.777 120.777 117.886 2.891 RESID 63 (F): HA 4.879 4.879 4.896 -0.017 RESID 63 (F): CA 52.800 52.800 55.581 -2.781 RESID 63 (F): CB 39.163 39.163 40.141 -0.978 RESID 63 (F): H 8.431 8.431 8.080 0.351 RESID 64 (W): N 119.550 119.550 120.657 -1.107 RESID 64 (W): HA 5.026 5.026 5.225 -0.199 RESID 64 (W): CA 53.189 53.189 55.629 -2.440 RESID 64 (W): CB 29.883 29.883 30.540 -0.657 RESID 64 (W): H 8.914 8.914 8.782 0.132 RESID 65 (M): N 118.324 118.324 120.758 -2.434 RESID 65 (M): HA 5.156 5.156 4.941 0.215 RESID 65 (M): CA 50.438 50.438 55.404 -4.965 RESID 65 (M): CB 32.296 32.296 34.076 -1.780 RESID 65 (M): H 9.282 9.282 8.796 0.486 RESID 66 (Q): N 119.469 119.469 118.520 0.949 RESID 66 (Q): HA 5.514 5.514 5.076 0.438 RESID 66 (Q): CA 49.965 49.965 52.087 -2.122 RESID 66 (Q): CB 28.500 28.500 28.844 -0.344 RESID 66 (Q): H 8.785 8.785 8.789 -0.004 RESID 67 (P): HA 4.121 4.121 4.385 -0.264 RESID 67 (P): CA 60.866 60.866 63.920 -3.054 RESID 67 (P): CB 30.037 30.037 32.023 -1.986 RESID 68 (V): N 119.433 119.433 119.463 -0.030 RESID 68 (V): HA 3.959 3.959 4.190 -0.231 RESID 68 (V): CA 57.834 57.834 60.610 -2.776 RESID 68 (V): CB 31.032 31.032 34.026 -2.994 RESID 68 (V): H 8.464 8.464 7.532 0.932 RESID 69 (R): N 127.119 127.119 126.224 0.895 RESID 69 (R): HA 4.336 4.336 4.473 -0.137 RESID 69 (R): CA 51.812 51.812 55.456 -3.644 RESID 69 (R): CB 25.923 25.923 30.126 -4.203 RESID 69 (R): H 8.519 8.519 8.309 0.210 RESID 70 (S): N 115.574 115.574 116.717 -1.143 RESID 70 (S): HA 4.598 4.598 4.444 0.154 RESID 70 (S): CA 54.127 54.127 58.871 -4.744 RESID 70 (S): CB 62.189 62.189 63.865 -1.676 RESID 70 (S): H 7.955 7.955 7.818 0.137 RESID 71 (T): N 114.592 114.592 116.400 -1.808 RESID 71 (T): HA 5.244 5.244 4.465 0.779 RESID 71 (T): CA 58.147 58.147 61.863 -3.716 RESID 71 (T): CB 66.895 66.895 68.799 -1.904 RESID 71 (T): H 8.285 8.285 8.268 0.017 RESID 72 (F): N 125.101 125.101 123.264 1.837 RESID 72 (F): HA 4.941 4.941 4.382 0.559 RESID 72 (F): CA 53.135 53.135 58.711 -5.576 RESID 72 (F): CB 36.931 36.931 39.613 -2.682 RESID 72 (F): H 8.649 8.649 7.595 1.054 RESID 73 (E): N 129.014 129.014 127.360 1.654 RESID 73 (E): HA 3.551 3.551 3.913 -0.362 RESID 73 (E): CA 59.415 59.415 61.724 -2.309 RESID 73 (E): CB 33.892 33.892 28.430 5.462 RESID 73 (E): H 9.018 9.018 8.984 0.034 RESID 74 (P): CB 29.097 29.097 31.159 -2.062 RESID 75 (D): N 116.246 116.246 119.919 -3.673 RESID 75 (D): HA 4.450 4.450 4.488 -0.038 RESID 75 (D): CA 54.550 54.550 57.066 -2.516 RESID 75 (D): CB 37.741 37.741 40.363 -2.622 RESID 75 (D): H 7.493 7.493 7.929 -0.436 RESID 76 (L): N 121.503 121.503 120.094 1.409 RESID 76 (L): HA 3.986 3.986 4.136 -0.150 RESID 76 (L): CA 54.244 54.244 57.638 -3.394 RESID 76 (L): CB 37.239 37.239 42.046 -4.807 RESID 76 (L): H 7.651 7.651 7.538 0.113 RESID 77 (D): N 120.554 120.554 119.273 1.281 RESID 77 (D): HA 4.291 4.291 4.383 -0.092 RESID 77 (D): CA 54.695 54.695 57.298 -2.603 RESID 77 (D): CB 37.194 37.194 40.906 -3.712 RESID 77 (D): H 8.117 8.117 8.073 0.044 RESID 78 (A): N 121.953 121.953 121.445 0.508 RESID 78 (A): HA 4.143 4.143 4.095 0.048 RESID 78 (A): CA 52.370 52.370 54.712 -2.342 RESID 78 (A): CB 15.399 15.399 18.228 -2.829 RESID 78 (A): H 7.904 7.904 7.999 -0.095 RESID 79 (Y): N 119.746 119.746 120.354 -0.608 RESID 79 (Y): HA 3.889 3.889 4.026 -0.137 RESID 79 (Y): CA 59.385 59.385 62.352 -2.967 RESID 79 (Y): CB 35.811 35.811 38.292 -2.481 RESID 79 (Y): H 7.422 7.422 7.908 -0.486 RESID 80 (A): N 122.107 122.107 119.669 2.438 RESID 80 (A): HA 3.770 3.770 4.094 -0.324 RESID 80 (A): CA 52.530 52.530 55.003 -2.473 RESID 80 (A): CB 15.378 15.378 18.177 -2.799 RESID 80 (A): H 8.376 8.376 8.033 0.343 RESID 81 (E): N 118.620 118.620 118.193 0.427 RESID 81 (E): HA 3.844 3.844 4.071 -0.227 RESID 81 (E): CA 56.713 56.713 59.013 -2.300 RESID 81 (E): CB 26.879 26.879 29.679 -2.800 RESID 81 (E): H 8.149 8.149 7.559 0.590 RESID 82 (R): N 120.032 120.032 119.415 0.617 RESID 82 (R): HA 3.748 3.748 4.058 -0.310 RESID 82 (R): CA 56.787 56.787 58.797 -2.010 RESID 82 (R): CB 25.153 25.153 30.430 -5.277 RESID 82 (R): H 7.535 7.535 8.022 -0.487 RESID 83 (A): N 122.089 122.089 121.011 1.078 RESID 83 (A): HA 3.708 3.708 3.927 -0.219 RESID 83 (A): CA 52.325 52.325 54.918 -2.593 RESID 83 (A): CB 15.669 15.669 18.026 -2.357 RESID 83 (A): H 8.467 8.467 8.292 0.175 RESID 84 (A): N 118.529 118.529 118.463 0.066 RESID 84 (A): HA 4.242 4.242 4.158 0.084 RESID 84 (A): CA 49.989 49.989 53.843 -3.854 RESID 84 (A): CB 15.181 15.181 18.294 -3.113 RESID 84 (A): H 7.517 7.517 7.828 -0.311 RESID 85 (R): N 117.478 117.478 115.948 1.530 RESID 85 (R): HA 3.987 3.987 4.372 -0.385 RESID 85 (R): CA 55.691 55.691 57.296 -1.605 RESID 85 (R): CB 27.586 27.586 31.015 -3.429 RESID 85 (R): H 7.278 7.278 7.927 -0.649 RESID 86 (I): N 118.079 118.079 118.292 -0.213 RESID 86 (I): HA 3.747 3.747 4.201 -0.454 RESID 86 (I): CA 60.531 60.531 61.566 -1.035 RESID 86 (I): CB 36.213 36.213 39.663 -3.450 RESID 86 (I): H 7.286 7.286 7.818 -0.532 RESID 87 (D): N 117.833 117.833 122.434 -4.601 RESID 87 (D): HA 4.980 4.980 4.683 0.297 RESID 87 (D): CA 47.642 47.642 54.872 -7.230 RESID 87 (D): CB 39.176 39.176 41.700 -2.524 RESID 87 (D): H 7.973 7.973 8.003 -0.030 RESID 88 (P): HA 4.641 4.641 4.370 0.271 RESID 88 (P): CA 60.549 60.549 63.831 -3.282 RESID 88 (P): CB 29.559 29.559 32.412 -2.853 RESID 89 (D): N 120.189 120.189 118.096 2.093 RESID 89 (D): HA 4.686 4.686 4.804 -0.118 RESID 89 (D): CB 39.373 39.373 42.156 -2.783 RESID 89 (D): H 7.960 7.960 8.472 -0.512 RESID 90 (I): N 120.372 120.372 123.652 -3.280 RESID 90 (I): HA 4.555 4.555 4.707 -0.152 RESID 90 (I): CA 60.022 60.022 59.311 0.711 RESID 90 (I): CB 38.198 38.198 40.854 -2.656 RESID 90 (I): H 7.234 7.234 8.328 -1.094 RESID 91 (W): N 122.596 122.596 128.476 -5.880 RESID 91 (W): HA 4.889 4.889 4.748 0.141 RESID 91 (W): CA 52.667 52.667 56.895 -4.228 RESID 91 (W): CB 28.630 28.630 30.922 -2.292 RESID 91 (W): H 9.295 9.295 9.084 0.211 RESID 92 (V): N 118.958 118.958 121.482 -2.524 RESID 92 (V): HA 5.148 5.148 4.590 0.558 RESID 92 (V): CA 59.397 59.397 61.994 -2.597 RESID 92 (V): CB 31.825 31.825 33.397 -1.572 RESID 92 (V): H 9.040 9.040 8.366 0.674 RESID 93 (V): N 129.129 129.129 128.098 1.031 RESID 93 (V): HA 4.769 4.769 4.755 0.014 RESID 93 (V): CA 57.315 57.315 61.230 -3.915 RESID 93 (V): CB 32.548 32.548 32.171 0.377 RESID 93 (V): H 9.201 9.201 9.361 -0.160 RESID 94 (E): N 126.192 126.192 127.760 -1.568 RESID 94 (E): HA 5.412 5.412 4.814 0.598 RESID 94 (E): CA 51.764 51.764 54.976 -3.212 RESID 94 (E): CB 29.584 29.584 31.387 -1.803 RESID 94 (E): H 9.161 9.161 8.710 0.451 RESID 95 (I): N 125.285 125.285 126.531 -1.246 RESID 95 (I): HA 4.771 4.771 4.730 0.041 RESID 95 (I): CA 57.319 57.319 58.742 -1.423 RESID 95 (I): CB 38.475 38.475 37.917 0.558 RESID 95 (I): H 9.347 9.347 8.132 1.215 RESID 96 (E): N 128.539 128.539 128.959 -0.420 RESID 96 (E): HA 5.155 5.155 4.478 0.677 RESID 96 (E): CA 52.551 52.551 55.516 -2.965 RESID 96 (E): CB 29.061 29.061 29.452 -0.391 RESID 96 (E): H 9.390 9.390 8.528 0.862 RESID 97 (D): N 123.516 123.516 122.913 0.603 RESID 97 (D): HA 5.319 5.319 4.888 0.431 RESID 97 (D): CA 50.769 50.769 52.191 -1.422 RESID 97 (D): CB 45.837 45.837 43.034 2.803 RESID 97 (D): H 8.582 8.582 7.944 0.638 RESID 98 (R): N 127.597 127.597 121.075 6.522 RESID 98 (R): HA 4.071 4.071 4.289 -0.218 RESID 98 (R): CA 56.486 56.486 59.425 -2.939 RESID 98 (R): CB 27.570 27.570 30.678 -3.108 RESID 98 (R): H 8.914 8.914 8.662 0.252 RESID 99 (D): N 115.196 115.196 116.972 -1.776 RESID 99 (D): HA 4.978 4.978 4.654 0.324 RESID 99 (D): CA 51.008 51.008 53.580 -2.572 RESID 99 (D): CB 39.782 39.782 40.956 -1.173 RESID 99 (D): H 7.379 7.379 8.111 -0.732 RESID 100 (G): N 106.976 106.976 107.017 -0.041 RESID 100 (G): CA 44.633 44.633 45.554 -0.921 RESID 100 (G): H 7.481 7.481 7.993 -0.512 RESID 101 (R): N 120.072 120.072 118.726 1.346 RESID 101 (R): HA 3.442 3.442 4.082 -0.640 RESID 101 (R): CA 54.187 54.187 55.984 -1.797 RESID 101 (R): CB 27.859 27.859 30.816 -2.957 RESID 101 (R): H 8.798 8.798 8.301 0.497 RESID 102 (H): N 112.990 112.990 116.929 -3.939 RESID 102 (H): HA 4.353 4.353 4.557 -0.204 RESID 102 (H): CA 51.683 51.683 55.692 -4.009 RESID 102 (H): CB 29.524 29.524 30.053 -0.529 RESID 102 (H): H 5.928 5.928 7.710 -1.782 RESID 103 (F): N 106.623 106.623 114.817 -8.194 RESID 103 (F): HA 3.393 3.393 3.900 -0.507 RESID 103 (F): CA 57.875 57.875 58.916 -1.041 RESID 103 (F): CB 33.351 33.351 36.339 -2.987 RESID 103 (F): H 6.660 6.660 7.346 -0.686 RESID 104 (L): N 123.743 123.743 118.314 5.429 RESID 104 (L): HA 4.248 4.248 4.202 0.046 RESID 104 (L): CA 52.850 52.850 55.838 -2.988 RESID 104 (L): CB 38.257 38.257 42.105 -3.848 RESID 104 (L): H 10.737 10.737 7.307 3.430 RESID 105 (T): N 113.822 113.822 112.535 1.287 RESID 105 (T): HA 4.313 4.313 4.438 -0.125 RESID 105 (T): CA 59.658 59.658 61.555 -1.897 RESID 105 (T): CB 66.210 66.210 68.666 -2.456 RESID 105 (T): H 9.213 9.213 8.277 0.936 RESID 106 (E): N 123.871 123.871 121.545 2.326 RESID 106 (E): HA 4.613 4.613 4.704 -0.091 RESID 106 (E): CB 24.135 24.135 31.003 -6.868 RESID 106 (E): H 7.734 7.734 7.929 -0.195 RESID 107 (P): HA 4.264 4.264 4.413 -0.149 RESID 107 (P): CA 61.464 61.464 63.189 -1.725 RESID 107 (P): CB 29.803 29.803 32.164 -2.361 RESID 108 (V): N 120.628 120.628 122.500 -1.872 RESID 108 (V): CA 57.808 57.808 59.029 -1.221 RESID 108 (V): CB 32.190 32.190 34.318 -2.128 RESID 108 (V): H 8.137 8.137 8.160 -0.023 RESID 109 (E): N 128.850 128.850 127.875 0.975 RESID 109 (E): HA 4.439 4.439 4.595 -0.156 RESID 109 (E): CA 53.908 53.908 55.509 -1.601 RESID 109 (E): CB 28.447 28.447 31.140 -2.693 RESID 109 (E): H 9.095 9.095 8.980 0.115 N HA C CA CB H RESID 3 (L): 1.051 -0.412 ----- -2.141 -1.923 -0.139 RESID 4 (L): 1.014 0.361 ----- -3.619 -1.440 0.538 RESID 5 (S): 4.298 -0.084 ----- -0.286 -4.083 0.531 RESID 6 (T): 2.448 -0.239 ----- -1.936 -2.717 -0.907 RESID 7 (D): -1.367 -0.434 ----- -2.071 -4.000 1.232 RESID 8 (I): 4.059 -0.004 ----- -2.953 -1.675 0.377 RESID 9 (W): 4.560 -0.556 ----- -0.229 -1.602 0.985 RESID 10 (V): 1.305 -0.322 ----- -2.410 -2.098 1.281 RESID 11 (A): -1.666 -0.058 ----- -2.962 -2.911 -0.545 RESID 12 (A): -1.166 -0.208 ----- -2.635 -3.472 0.165 RESID 13 (L): 1.421 -0.451 ----- -2.418 -3.425 -0.895 RESID 14 (I): -0.890 -0.546 ----- -1.992 -1.840 -0.527 RESID 15 (R): -1.532 -0.095 ----- -2.494 -2.530 -0.337 RESID 16 (R): 0.331 -0.514 ----- -0.506 -1.568 -0.493 RESID 17 (A): -0.946 0.145 ----- 8.217 -2.276 -0.172 RESID 18 (E): -0.897 -0.167 ----- -2.042 -2.511 0.526 RESID 19 (L): 1.652 -0.006 ----- -1.821 -2.823 0.750 RESID 20 (G): 0.485 ----- ----- -2.523 ----- -0.482 RESID 21 (G): -0.345 ----- ----- -1.946 ----- 0.018 RESID 22 (A): 0.333 0.307 ----- -3.402 -1.145 0.506 RESID 23 (F): -3.585 0.198 ----- -3.958 -2.439 0.115 RESID 24 (A): -0.395 0.021 ----- -3.328 -0.943 0.492 RESID 25 (T): 0.798 0.028 ----- -3.763 -1.447 0.570 RESID 26 (V): 2.787 -0.370 ----- -1.273 -4.227 0.352 RESID 27 (A): 2.305 -0.336 ----- -1.070 -4.134 -0.951 RESID 28 (R): -0.306 -0.138 ----- -2.551 -2.803 0.426 RESID 29 (K): 4.554 0.416 ----- -0.895 -2.015 0.124 RESID 30 (G): ----- ----- ----- -4.052 ----- ----- RESID 31 (D): -4.157 0.305 ----- -2.254 -0.882 0.257 RESID 32 (A): 5.237 0.016 ----- -1.525 -2.067 0.348 RESID 33 (R): -4.605 0.312 ----- -3.603 -2.753 -0.118 RESID 34 (A): 2.372 -0.159 ----- -2.109 -2.349 0.162 RESID 35 (G): -1.203 ----- ----- -0.940 ----- -0.498 RESID 36 (A): 3.796 -0.286 ----- -2.390 -3.515 0.942 RESID 37 (V): -1.205 -0.575 ----- ----- -1.871 -0.384 RESID 38 (L): 0.265 0.198 ----- -2.627 -3.167 0.087 RESID 39 (V): -0.292 0.298 ----- -2.852 -0.398 -0.222 RESID 40 (K): 0.536 0.686 ----- -7.902 -2.740 1.205 RESID 41 (A): 2.616 -0.108 ----- 1.053 -4.809 0.533 RESID 42 (V): 4.648 -0.006 ----- -1.168 -3.195 1.014 RESID 43 (D): 1.492 -0.227 ----- -4.117 -1.843 -0.013 RESID 44 (R): -0.730 0.066 ----- -3.525 -1.970 -0.275 RESID 45 (R): 1.761 0.029 ----- -2.155 -2.293 0.451 RESID 46 (E): 0.844 -0.159 ----- -2.844 -3.014 0.129 RESID 47 (G): -1.164 ----- ----- -1.438 ----- -0.570 RESID 48 (T): -2.263 0.389 ----- -4.034 -0.403 0.088 RESID 49 (A): -0.742 0.380 ----- -3.111 -1.689 0.155 RESID 50 (R): -4.508 0.008 ----- -3.527 -0.753 -0.599 RESID 51 (L): 0.360 0.722 ----- -3.582 -1.350 -0.028 RESID 52 (F): 2.448 -0.129 ----- -1.980 -2.439 0.497 RESID 53 (S): 0.370 -0.212 ----- -2.936 -1.751 0.560 RESID 54 (E): -1.717 -0.879 ----- -1.310 2.625 0.306 RESID 55 (A): 7.217 -0.028 ----- -3.172 -1.426 1.053 RESID 56 (T): -0.017 -0.216 ----- -2.265 -2.843 -0.166 RESID 57 (R): 0.756 0.084 ----- -3.473 -1.307 0.042 RESID 58 (G): 1.706 ----- ----- -1.288 ----- -0.058 RESID 59 (D): 1.430 -0.101 ----- -3.153 -3.905 0.717 RESID 60 (G): -1.311 ----- ----- -3.035 ----- -0.012 RESID 61 (E): 1.305 0.026 ----- -2.627 -2.079 -0.185 RESID 62 (R): -3.011 -0.097 ----- -3.694 -2.850 -0.073 RESID 63 (F): 2.891 -0.017 ----- -2.781 -0.978 0.351 RESID 64 (W): -1.107 -0.199 ----- -2.440 -0.657 0.132 RESID 65 (M): -2.434 0.215 ----- -4.965 -1.780 0.486 RESID 66 (Q): 0.949 0.438 ----- -2.122 -0.344 -0.004 RESID 67 (P): ----- -0.264 ----- -3.054 -1.986 ----- RESID 68 (V): -0.030 -0.231 ----- -2.776 -2.994 0.932 RESID 69 (R): 0.895 -0.137 ----- -3.644 -4.203 0.210 RESID 70 (S): -1.143 0.154 ----- -4.744 -1.676 0.137 RESID 71 (T): -1.808 0.779 ----- -3.716 -1.904 0.017 RESID 72 (F): 1.837 0.559 ----- -5.576 -2.682 1.054 RESID 73 (E): 1.654 -0.362 ----- -2.309 5.462 0.034 RESID 74 (P): ----- ----- ----- ----- -2.062 ----- RESID 75 (D): -3.673 -0.038 ----- -2.516 -2.622 -0.436 RESID 76 (L): 1.409 -0.150 ----- -3.394 -4.807 0.113 RESID 77 (D): 1.281 -0.092 ----- -2.603 -3.712 0.044 RESID 78 (A): 0.508 0.048 ----- -2.342 -2.829 -0.095 RESID 79 (Y): -0.608 -0.137 ----- -2.967 -2.481 -0.486 RESID 80 (A): 2.438 -0.324 ----- -2.473 -2.799 0.343 RESID 81 (E): 0.427 -0.227 ----- -2.300 -2.800 0.590 RESID 82 (R): 0.617 -0.310 ----- -2.010 -5.277 -0.487 RESID 83 (A): 1.078 -0.219 ----- -2.593 -2.357 0.175 RESID 84 (A): 0.066 0.084 ----- -3.854 -3.113 -0.311 RESID 85 (R): 1.530 -0.385 ----- -1.605 -3.429 -0.649 RESID 86 (I): -0.213 -0.454 ----- -1.035 -3.450 -0.532 RESID 87 (D): -4.601 0.297 ----- -7.230 -2.524 -0.030 RESID 88 (P): ----- 0.271 ----- -3.282 -2.853 ----- RESID 89 (D): 2.093 -0.118 ----- ----- -2.783 -0.512 RESID 90 (I): -3.280 -0.152 ----- 0.711 -2.656 -1.094 RESID 91 (W): -5.880 0.141 ----- -4.228 -2.292 0.211 RESID 92 (V): -2.524 0.558 ----- -2.597 -1.572 0.674 RESID 93 (V): 1.031 0.014 ----- -3.915 0.377 -0.160 RESID 94 (E): -1.568 0.598 ----- -3.212 -1.803 0.451 RESID 95 (I): -1.246 0.041 ----- -1.423 0.558 1.215 RESID 96 (E): -0.420 0.677 ----- -2.965 -0.391 0.862 RESID 97 (D): 0.603 0.431 ----- -1.422 2.803 0.638 RESID 98 (R): 6.522 -0.218 ----- -2.939 -3.108 0.252 RESID 99 (D): -1.776 0.324 ----- -2.572 -1.173 -0.732 RESID 100 (G): -0.041 ----- ----- -0.921 ----- -0.512 RESID 101 (R): 1.346 -0.640 ----- -1.797 -2.957 0.497 RESID 102 (H): -3.939 -0.204 ----- -4.009 -0.529 -1.782 RESID 103 (F): -8.194 -0.507 ----- -1.041 -2.987 -0.686 RESID 104 (L): 5.429 0.046 ----- -2.988 -3.848 3.430 RESID 105 (T): 1.287 -0.125 ----- -1.897 -2.456 0.936 RESID 106 (E): 2.326 -0.091 ----- ----- -6.868 -0.195 RESID 107 (P): ----- -0.149 ----- -1.725 -2.361 ----- RESID 108 (V): -1.872 ----- ----- -1.221 -2.128 -0.023 RESID 109 (E): 0.975 -0.156 ----- -1.601 -2.693 0.115 DATA CS_STAT_INFO N RMS: 2.563 ppm Count: 102 Average Difference: -0.249 +/- 2.563 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 98 Average Difference: 0.043 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.002 ppm Count: 104 Average Difference: 2.485 +/- 1.692 ppm DATA CS_STAT_INFO CB RMS: 2.722 ppm Count: 100 Average Difference: 2.221 +/- 1.583 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 102 Average Difference: -0.138 +/- 0.653 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.380 4.380 5.099 -0.719 RESID 2 (M): CA 52.819 52.819 54.560 -1.741 RESID 2 (M): CB 30.830 30.830 35.087 -4.257 RESID 3 (L): N 123.960 123.960 123.229 0.731 RESID 3 (L): HA 4.290 4.290 4.708 -0.418 RESID 3 (L): CA 52.670 52.670 54.775 -2.105 RESID 3 (L): CB 39.928 39.928 42.448 -2.520 RESID 3 (L): H 8.399 8.399 8.638 -0.239 RESID 4 (L): N 123.372 123.372 121.693 1.679 RESID 4 (L): HA 4.457 4.457 4.289 0.168 RESID 4 (L): CA 51.647 51.647 55.232 -3.585 RESID 4 (L): CB 41.002 41.002 42.456 -1.454 RESID 4 (L): H 8.134 8.134 7.993 0.141 RESID 5 (S): N 117.439 117.439 113.382 4.057 RESID 5 (S): HA 4.628 4.628 4.513 0.115 RESID 5 (S): CA 56.192 56.192 56.393 -0.201 RESID 5 (S): CB 61.291 61.291 65.271 -3.980 RESID 5 (S): H 8.075 8.075 7.472 0.603 RESID 6 (T): N 121.297 121.297 118.708 2.589 RESID 6 (T): HA 3.713 3.713 3.698 0.015 RESID 6 (T): CA 64.981 64.981 67.186 -2.205 RESID 6 (T): CB 65.860 65.860 68.604 -2.744 RESID 6 (T): H 7.681 7.681 8.395 -0.714 RESID 7 (D): N 119.550 119.550 120.266 -0.716 RESID 7 (D): HA 3.742 3.742 3.830 -0.088 RESID 7 (D): CA 54.997 54.997 57.091 -2.094 RESID 7 (D): CB 36.792 36.792 40.976 -4.184 RESID 7 (D): H 9.044 9.044 7.668 1.376 RESID 8 (I): N 123.495 123.495 119.632 3.863 RESID 8 (I): HA 3.721 3.721 3.639 0.082 RESID 8 (I): CA 60.975 60.975 63.440 -2.465 RESID 8 (I): CB 35.127 35.127 36.435 -1.308 RESID 8 (I): H 7.749 7.749 7.060 0.689 RESID 9 (W): N 124.446 124.446 119.600 4.846 RESID 9 (W): HA 3.844 3.844 4.367 -0.523 RESID 9 (W): CA 60.136 60.136 60.101 0.035 RESID 9 (W): CB 26.975 26.975 28.416 -1.441 RESID 9 (W): H 8.232 8.232 7.016 1.216 RESID 10 (V): N 121.207 121.207 120.285 0.922 RESID 10 (V): HA 3.165 3.165 3.584 -0.419 RESID 10 (V): CA 64.235 64.235 66.464 -2.229 RESID 10 (V): CB 29.016 29.016 30.616 -1.600 RESID 10 (V): H 9.240 9.240 7.586 1.654 RESID 11 (A): N 120.679 120.679 121.973 -1.294 RESID 11 (A): HA 3.849 3.849 3.927 -0.078 RESID 11 (A): CA 52.479 52.479 55.335 -2.856 RESID 11 (A): CB 15.145 15.145 18.103 -2.958 RESID 11 (A): H 7.718 7.718 8.242 -0.523 RESID 12 (A): N 120.217 120.217 121.704 -1.487 RESID 12 (A): HA 3.905 3.905 4.083 -0.178 RESID 12 (A): CA 51.996 51.996 54.684 -2.688 RESID 12 (A): CB 14.939 14.939 18.426 -3.487 RESID 12 (A): H 7.642 7.642 8.133 -0.491 RESID 13 (L): N 122.821 122.821 121.584 1.237 RESID 13 (L): HA 3.545 3.545 4.009 -0.464 RESID 13 (L): CA 55.541 55.541 57.959 -2.418 RESID 13 (L): CB 38.449 38.449 41.981 -3.533 RESID 13 (L): H 7.320 7.320 8.392 -1.072 RESID 14 (I): N 117.258 117.258 117.412 -0.154 RESID 14 (I): HA 3.052 3.052 3.681 -0.629 RESID 14 (I): CA 62.205 62.205 63.977 -1.772 RESID 14 (I): CB 34.777 34.777 36.230 -1.453 RESID 14 (I): H 8.105 8.105 8.496 -0.391 RESID 15 (R): N 117.921 117.921 120.219 -2.298 RESID 15 (R): HA 3.960 3.960 3.976 -0.016 RESID 15 (R): CA 56.068 56.068 59.288 -3.220 RESID 15 (R): CB 27.302 27.302 29.611 -2.309 RESID 15 (R): H 7.574 7.574 7.386 0.188 RESID 16 (R): N 118.635 118.635 118.727 -0.092 RESID 16 (R): HA 3.701 3.701 4.009 -0.308 RESID 16 (R): CA 57.654 57.654 58.672 -1.018 RESID 16 (R): CB 28.131 28.131 29.632 -1.501 RESID 16 (R): H 7.832 7.832 8.176 -0.344 RESID 17 (A): N 122.335 122.335 122.708 -0.373 RESID 17 (A): HA 3.052 3.052 2.380 0.672 RESID 17 (A): CA 62.360 62.360 54.157 8.204 RESID 17 (A): CB 15.553 15.553 18.093 -2.539 RESID 17 (A): H 7.856 7.856 8.331 -0.475 RESID 18 (E): N 118.223 118.223 119.941 -1.718 RESID 18 (E): HA 3.991 3.991 4.223 -0.232 RESID 18 (E): CA 56.489 56.489 58.582 -2.093 RESID 18 (E): CB 26.786 26.786 29.477 -2.691 RESID 18 (E): H 8.303 8.303 7.531 0.772 RESID 19 (L): N 122.454 122.454 120.352 2.102 RESID 19 (L): HA 4.004 4.004 4.037 -0.032 RESID 19 (L): CA 54.857 54.857 57.358 -2.501 RESID 19 (L): CB 39.115 39.115 41.624 -2.509 RESID 19 (L): H 8.402 8.402 8.082 0.320 RESID 20 (G): N 105.446 105.446 104.014 1.432 RESID 20 (G): CA 42.743 42.743 45.093 -2.350 RESID 20 (G): H 7.468 7.468 7.547 -0.079 RESID 21 (G): N 107.714 107.714 108.647 -0.933 RESID 21 (G): CA 42.627 42.627 44.991 -2.364 RESID 21 (G): H 7.754 7.754 7.823 -0.069 RESID 22 (A): N 123.725 123.725 124.756 -1.031 RESID 22 (A): HA 4.664 4.664 4.714 -0.050 RESID 22 (A): CA 48.238 48.238 51.425 -3.187 RESID 22 (A): CB 19.283 19.283 22.361 -3.078 RESID 22 (A): H 8.012 8.012 7.456 0.556 RESID 23 (F): N 117.564 117.564 121.263 -3.699 RESID 23 (F): HA 4.839 4.839 4.884 -0.045 RESID 23 (F): CA 53.762 53.762 56.467 -2.704 RESID 23 (F): CB 38.656 38.656 41.124 -2.468 RESID 23 (F): H 8.128 8.128 8.190 -0.062 RESID 24 (A): N 128.638 128.638 129.656 -1.018 RESID 24 (A): HA 5.452 5.452 5.480 -0.028 RESID 24 (A): CA 47.511 47.511 50.403 -2.892 RESID 24 (A): CB 21.378 21.378 22.316 -0.938 RESID 24 (A): H 8.542 8.542 8.234 0.308 RESID 25 (T): N 115.207 115.207 114.010 1.197 RESID 25 (T): HA 4.394 4.394 4.406 -0.012 RESID 25 (T): CA 57.830 57.830 61.697 -3.868 RESID 25 (T): CB 69.095 69.095 70.936 -1.841 RESID 25 (T): H 9.003 9.003 8.524 0.479 RESID 26 (V): N 125.712 125.712 122.217 3.495 RESID 26 (V): HA 4.182 4.182 4.924 -0.742 RESID 26 (V): CA 60.486 60.486 60.627 -0.141 RESID 26 (V): CB 28.548 28.548 32.669 -4.121 RESID 26 (V): H 8.739 8.739 8.281 0.458 RESID 27 (A): N 134.206 134.206 131.949 2.257 RESID 27 (A): HA 4.245 4.245 4.255 -0.010 RESID 27 (A): CA 50.742 50.742 53.200 -2.458 RESID 27 (A): CB 16.531 16.531 19.497 -2.966 RESID 27 (A): H 8.412 8.412 8.521 -0.109 RESID 28 (R): N 117.751 117.751 119.274 -1.523 RESID 28 (R): HA 4.208 4.208 4.443 -0.235 RESID 28 (R): CA 53.658 53.658 55.590 -1.932 RESID 28 (R): CB 31.000 31.000 32.868 -1.868 RESID 28 (R): H 8.090 8.090 7.486 0.604 RESID 29 (K): N 128.417 128.417 126.766 1.651 RESID 29 (K): HA 3.109 3.109 3.448 -0.339 RESID 29 (K): CA 52.792 52.792 54.876 -2.084 RESID 29 (K): CB 30.289 30.289 32.890 -2.601 RESID 29 (K): H 8.536 8.536 8.405 0.131 RESID 30 (G): CA 40.858 40.858 43.245 -2.387 RESID 31 (D): N 120.477 120.477 120.833 -0.356 RESID 31 (D): HA 4.504 4.504 4.556 -0.052 RESID 31 (D): CA 52.637 52.637 54.752 -2.115 RESID 31 (D): CB 40.350 40.350 42.517 -2.167 RESID 31 (D): H 8.445 8.445 8.101 0.344 RESID 32 (A): N 133.865 133.865 129.315 4.550 RESID 32 (A): HA 4.369 4.369 4.453 -0.084 RESID 32 (A): CA 53.287 53.287 54.675 -1.388 RESID 32 (A): CB 17.055 17.055 19.336 -2.281 RESID 32 (A): H 9.236 9.236 8.961 0.275 RESID 33 (R): N 113.991 113.991 113.578 0.413 RESID 33 (R): HA 4.414 4.414 4.458 -0.044 RESID 33 (R): CA 55.785 55.785 56.623 -0.838 RESID 33 (R): CB 28.183 28.183 32.460 -4.277 RESID 33 (R): H 7.913 7.913 8.986 -1.073 RESID 34 (A): N 120.593 120.593 121.414 -0.821 RESID 34 (A): HA 4.674 4.674 4.631 0.043 RESID 34 (A): CA 48.536 48.536 51.260 -2.724 RESID 34 (A): CB 17.814 17.814 20.433 -2.619 RESID 34 (A): H 8.306 8.306 8.339 -0.033 RESID 35 (G): N 107.349 107.349 108.164 -0.815 RESID 35 (G): CA 44.450 44.450 44.239 0.212 RESID 35 (G): H 7.715 7.715 7.632 0.083 RESID 36 (A): N 127.073 127.073 127.430 -0.357 RESID 36 (A): HA 4.358 4.358 5.191 -0.833 RESID 36 (A): CA 49.141 49.141 51.095 -1.954 RESID 36 (A): CB 16.967 16.967 20.768 -3.801 RESID 36 (A): H 8.935 8.935 8.117 0.818 RESID 37 (V): N 116.903 116.903 118.143 -1.240 RESID 37 (V): HA 4.749 4.749 4.788 -0.039 RESID 37 (V): CB 33.582 33.582 35.382 -1.800 RESID 37 (V): H 7.830 7.830 8.134 -0.304 RESID 38 (L): N 126.366 126.366 126.548 -0.182 RESID 38 (L): HA 5.531 5.531 5.256 0.275 RESID 38 (L): CA 50.875 50.875 53.350 -2.475 RESID 38 (L): CB 41.970 41.970 44.208 -2.238 RESID 38 (L): H 8.926 8.926 8.744 0.182 RESID 39 (V): N 121.843 121.843 121.405 0.438 RESID 39 (V): HA 4.879 4.879 4.633 0.246 RESID 39 (V): CA 58.343 58.343 60.971 -2.628 RESID 39 (V): CB 32.192 32.192 33.924 -1.732 RESID 39 (V): H 8.819 8.819 8.955 -0.136 RESID 40 (K): N 129.592 129.592 128.910 0.682 RESID 40 (K): HA 5.279 5.279 4.838 0.441 RESID 40 (K): CA 47.991 47.991 54.179 -6.189 RESID 40 (K): CB 31.682 31.682 35.724 -4.042 RESID 40 (K): H 9.438 9.438 8.941 0.497 RESID 41 (A): N 131.659 131.659 131.176 0.483 RESID 41 (A): HA 5.249 5.249 5.199 0.050 RESID 41 (A): CA 51.816 51.816 50.508 1.308 RESID 41 (A): CB 17.645 17.645 20.876 -3.231 RESID 41 (A): H 9.349 9.349 8.697 0.652 RESID 42 (V): N 127.668 127.668 124.671 2.997 RESID 42 (V): HA 4.269 4.269 3.914 0.355 RESID 42 (V): CA 59.621 59.621 64.052 -4.431 RESID 42 (V): CB 31.878 31.878 33.819 -1.941 RESID 42 (V): H 9.517 9.517 8.514 1.003 RESID 43 (D): N 127.524 127.524 124.578 2.946 RESID 43 (D): HA 4.886 4.886 4.961 -0.075 RESID 43 (D): CA 49.630 49.630 52.488 -2.858 RESID 43 (D): CB 38.527 38.527 40.955 -2.428 RESID 43 (D): H 8.821 8.821 8.792 0.029 RESID 44 (R): N 123.676 123.676 124.665 -0.989 RESID 44 (R): HA 4.095 4.095 4.176 -0.081 RESID 44 (R): CA 54.671 54.671 57.377 -2.706 RESID 44 (R): CB 28.094 28.094 29.894 -1.800 RESID 44 (R): H 8.435 8.435 7.865 0.570 RESID 45 (R): N 120.486 120.486 119.801 0.685 RESID 45 (R): HA 4.131 4.131 4.198 -0.067 RESID 45 (R): CA 56.607 56.607 58.664 -2.057 RESID 45 (R): CB 28.064 28.064 30.103 -2.039 RESID 45 (R): H 8.551 8.551 8.406 0.145 RESID 46 (E): N 116.189 116.189 117.557 -1.368 RESID 46 (E): HA 4.253 4.253 4.376 -0.123 RESID 46 (E): CA 53.438 53.438 56.071 -2.633 RESID 46 (E): CB 28.616 28.616 30.571 -1.955 RESID 46 (E): H 7.918 7.918 7.780 0.138 RESID 47 (G): N 108.218 108.218 109.545 -1.327 RESID 47 (G): CA 43.970 43.970 45.678 -1.708 RESID 47 (G): H 8.159 8.159 8.576 -0.417 RESID 48 (T): N 109.683 109.683 111.329 -1.646 RESID 48 (T): HA 4.639 4.639 4.483 0.156 RESID 48 (T): CA 57.215 57.215 59.798 -2.583 RESID 48 (T): CB 69.275 69.275 70.527 -1.252 RESID 48 (T): H 7.485 7.485 7.499 -0.014 RESID 49 (A): N 122.571 122.571 121.141 1.430 RESID 49 (A): HA 5.156 5.156 4.686 0.470 RESID 49 (A): CA 48.011 48.011 51.138 -3.127 RESID 49 (A): CB 21.004 21.004 21.862 -0.858 RESID 49 (A): H 8.530 8.530 8.370 0.160 RESID 50 (R): N 115.654 115.654 118.378 -2.724 RESID 50 (R): HA 4.640 4.640 4.717 -0.077 RESID 50 (R): CA 51.506 51.506 53.857 -2.351 RESID 50 (R): CB 33.832 33.832 34.334 -0.502 RESID 50 (R): H 8.168 8.168 8.269 -0.101 RESID 51 (L): N 122.400 122.400 121.040 1.360 RESID 51 (L): HA 5.274 5.274 4.509 0.765 RESID 51 (L): CA 50.376 50.376 54.210 -3.834 RESID 51 (L): CB 44.159 44.159 45.491 -1.332 RESID 51 (L): H 8.213 8.213 8.012 0.201 RESID 52 (F): N 124.579 124.579 120.086 4.493 RESID 52 (F): HA 5.550 5.550 5.529 0.021 RESID 52 (F): CA 53.674 53.674 56.235 -2.561 RESID 52 (F): CB 40.619 40.619 43.630 -3.011 RESID 52 (F): H 9.546 9.546 8.824 0.722 RESID 53 (S): N 115.953 115.953 115.353 0.600 RESID 53 (S): HA 5.267 5.267 5.601 -0.334 RESID 53 (S): CA 53.513 53.513 56.148 -2.635 RESID 53 (S): CB 64.255 64.255 66.252 -1.997 RESID 53 (S): H 9.727 9.727 8.611 1.116 RESID 54 (E): N 124.987 124.987 123.107 1.880 RESID 54 (E): HA 3.608 3.608 4.043 -0.435 RESID 54 (E): CA 53.317 53.317 55.617 -2.300 RESID 54 (E): CB 32.677 32.677 30.154 2.523 RESID 54 (E): H 8.431 8.431 8.042 0.389 RESID 55 (A): N 127.789 127.789 123.043 4.746 RESID 55 (A): HA 4.260 4.260 4.385 -0.125 RESID 55 (A): CA 48.005 48.005 51.251 -3.246 RESID 55 (A): CB 19.682 19.682 21.545 -1.863 RESID 55 (A): H 8.430 8.430 7.678 0.752 RESID 56 (T): N 111.341 111.341 112.048 -0.707 RESID 56 (T): HA 5.038 5.038 5.389 -0.351 RESID 56 (T): CA 58.078 58.078 60.103 -2.025 RESID 56 (T): CB 68.505 68.505 71.824 -3.319 RESID 56 (T): H 7.923 7.923 8.027 -0.104 RESID 57 (R): N 124.295 124.295 123.322 0.973 RESID 57 (R): HA 4.587 4.587 4.515 0.072 RESID 57 (R): CA 52.325 52.325 55.387 -3.062 RESID 57 (R): CB 29.667 29.667 30.217 -0.550 RESID 57 (R): H 9.054 9.054 9.031 0.023 RESID 58 (G): N 109.220 109.220 108.548 0.672 RESID 58 (G): CA 44.596 44.596 46.570 -1.974 RESID 58 (G): H 8.706 8.706 8.757 -0.051 RESID 59 (D): N 120.555 120.555 120.993 -0.438 RESID 59 (D): HA 4.586 4.586 4.571 0.015 RESID 59 (D): CA 50.369 50.369 53.886 -3.517 RESID 59 (D): CB 37.397 37.397 40.884 -3.487 RESID 59 (D): H 8.194 8.194 8.292 -0.098 RESID 60 (G): N 107.833 107.833 107.993 -0.160 RESID 60 (G): CA 42.913 42.913 45.268 -2.355 RESID 60 (G): H 7.999 7.999 7.707 0.292 RESID 61 (E): N 121.205 121.205 120.010 1.195 RESID 61 (E): HA 4.186 4.186 4.305 -0.119 RESID 61 (E): CA 53.994 53.994 55.925 -1.931 RESID 61 (E): CB 27.931 27.931 30.436 -2.506 RESID 61 (E): H 7.910 7.910 8.368 -0.458 RESID 62 (R): N 125.261 125.261 126.844 -1.583 RESID 62 (R): HA 4.812 4.812 5.167 -0.355 RESID 62 (R): CA 52.887 52.887 55.545 -2.658 RESID 62 (R): CB 28.918 28.918 32.401 -3.483 RESID 62 (R): H 8.219 8.219 8.397 -0.178 RESID 63 (F): N 120.777 120.777 118.808 1.969 RESID 63 (F): HA 4.879 4.879 4.771 0.108 RESID 63 (F): CA 52.800 52.800 55.676 -2.876 RESID 63 (F): CB 39.163 39.163 40.151 -0.989 RESID 63 (F): H 8.431 8.431 8.404 0.027 RESID 64 (W): N 119.550 119.550 120.916 -1.366 RESID 64 (W): HA 5.026 5.026 5.244 -0.218 RESID 64 (W): CA 53.189 53.189 55.804 -2.615 RESID 64 (W): CB 29.883 29.883 30.795 -0.912 RESID 64 (W): H 8.914 8.914 8.094 0.820 RESID 65 (M): N 118.324 118.324 120.821 -2.497 RESID 65 (M): HA 5.156 5.156 5.429 -0.273 RESID 65 (M): CA 50.438 50.438 54.218 -3.780 RESID 65 (M): CB 32.296 32.296 35.427 -3.131 RESID 65 (M): H 9.282 9.282 8.609 0.673 RESID 66 (Q): N 119.469 119.469 118.590 0.879 RESID 66 (Q): HA 5.514 5.514 4.759 0.755 RESID 66 (Q): CA 49.965 49.965 52.938 -2.973 RESID 66 (Q): CB 28.500 28.500 28.460 0.040 RESID 66 (Q): H 8.785 8.785 8.654 0.131 RESID 67 (P): HA 4.121 4.121 4.355 -0.234 RESID 67 (P): CA 60.866 60.866 63.525 -2.659 RESID 67 (P): CB 30.037 30.037 31.969 -1.932 RESID 68 (V): N 119.433 119.433 121.158 -1.725 RESID 68 (V): HA 3.959 3.959 4.194 -0.235 RESID 68 (V): CA 57.834 57.834 60.415 -2.581 RESID 68 (V): CB 31.032 31.032 32.088 -1.056 RESID 68 (V): H 8.464 8.464 7.606 0.858 RESID 69 (R): N 127.119 127.119 128.463 -1.344 RESID 69 (R): HA 4.336 4.336 4.352 -0.016 RESID 69 (R): CA 51.812 51.812 56.220 -4.408 RESID 69 (R): CB 25.923 25.923 28.276 -2.353 RESID 69 (R): H 8.519 8.519 8.793 -0.274 RESID 70 (S): N 115.574 115.574 116.888 -1.314 RESID 70 (S): HA 4.598 4.598 4.699 -0.101 RESID 70 (S): CA 54.127 54.127 57.799 -3.672 RESID 70 (S): CB 62.189 62.189 64.173 -1.984 RESID 70 (S): H 7.955 7.955 7.989 -0.034 RESID 71 (T): N 114.592 114.592 115.889 -1.297 RESID 71 (T): HA 5.244 5.244 4.621 0.623 RESID 71 (T): CA 58.147 58.147 61.578 -3.432 RESID 71 (T): CB 66.895 66.895 69.517 -2.623 RESID 71 (T): H 8.285 8.285 8.517 -0.232 RESID 72 (F): N 125.101 125.101 122.264 2.837 RESID 72 (F): HA 4.941 4.941 4.564 0.377 RESID 72 (F): CA 53.135 53.135 57.765 -4.630 RESID 72 (F): CB 36.931 36.931 39.679 -2.748 RESID 72 (F): H 8.649 8.649 8.037 0.612 RESID 73 (E): N 129.014 129.014 125.588 3.426 RESID 73 (E): HA 3.551 3.551 4.104 -0.553 RESID 73 (E): CA 59.415 59.415 61.933 -2.518 RESID 73 (E): CB 33.892 33.892 27.773 6.119 RESID 73 (E): H 9.018 9.018 9.153 -0.135 RESID 74 (P): CB 29.097 29.097 31.032 -1.935 RESID 75 (D): N 116.246 116.246 118.613 -2.367 RESID 75 (D): HA 4.450 4.450 4.721 -0.271 RESID 75 (D): CA 54.550 54.550 55.675 -1.125 RESID 75 (D): CB 37.741 37.741 41.960 -4.219 RESID 75 (D): H 7.493 7.493 8.140 -0.647 RESID 76 (L): N 121.503 121.503 121.075 0.428 RESID 76 (L): HA 3.986 3.986 4.002 -0.016 RESID 76 (L): CA 54.244 54.244 58.085 -3.841 RESID 76 (L): CB 37.239 37.239 42.009 -4.770 RESID 76 (L): H 7.651 7.651 8.372 -0.721 RESID 77 (D): N 120.554 120.554 118.897 1.657 RESID 77 (D): HA 4.291 4.291 4.399 -0.108 RESID 77 (D): CA 54.695 54.695 57.038 -2.343 RESID 77 (D): CB 37.194 37.194 40.867 -3.673 RESID 77 (D): H 8.117 8.117 8.318 -0.201 RESID 78 (A): N 121.953 121.953 121.441 0.512 RESID 78 (A): HA 4.143 4.143 4.076 0.067 RESID 78 (A): CA 52.370 52.370 54.591 -2.221 RESID 78 (A): CB 15.399 15.399 18.182 -2.783 RESID 78 (A): H 7.904 7.904 7.554 0.350 RESID 79 (Y): N 119.746 119.746 120.186 -0.440 RESID 79 (Y): HA 3.889 3.889 4.037 -0.148 RESID 79 (Y): CA 59.385 59.385 62.187 -2.802 RESID 79 (Y): CB 35.811 35.811 38.341 -2.530 RESID 79 (Y): H 7.422 7.422 8.434 -1.012 RESID 80 (A): N 122.107 122.107 117.623 4.484 RESID 80 (A): HA 3.770 3.770 4.168 -0.398 RESID 80 (A): CA 52.530 52.530 54.371 -1.841 RESID 80 (A): CB 15.378 15.378 18.231 -2.853 RESID 80 (A): H 8.376 8.376 8.001 0.375 RESID 81 (E): N 118.620 118.620 118.759 -0.139 RESID 81 (E): HA 3.844 3.844 4.242 -0.398 RESID 81 (E): CA 56.713 56.713 57.902 -1.189 RESID 81 (E): CB 26.879 26.879 30.059 -3.180 RESID 81 (E): H 8.149 8.149 7.500 0.649 RESID 82 (R): N 120.032 120.032 120.271 -0.239 RESID 82 (R): HA 3.748 3.748 4.030 -0.282 RESID 82 (R): CA 56.787 56.787 58.808 -2.021 RESID 82 (R): CB 25.153 25.153 30.364 -5.211 RESID 82 (R): H 7.535 7.535 8.214 -0.679 RESID 83 (A): N 122.089 122.089 121.305 0.784 RESID 83 (A): HA 3.708 3.708 3.857 -0.149 RESID 83 (A): CA 52.325 52.325 54.806 -2.481 RESID 83 (A): CB 15.669 15.669 18.119 -2.450 RESID 83 (A): H 8.467 8.467 8.251 0.216 RESID 84 (A): N 118.529 118.529 117.372 1.157 RESID 84 (A): HA 4.242 4.242 4.211 0.031 RESID 84 (A): CA 49.989 49.989 52.767 -2.778 RESID 84 (A): CB 15.181 15.181 18.038 -2.857 RESID 84 (A): H 7.517 7.517 7.846 -0.329 RESID 85 (R): N 117.478 117.478 116.272 1.206 RESID 85 (R): HA 3.987 3.987 4.353 -0.366 RESID 85 (R): CA 55.691 55.691 56.929 -1.238 RESID 85 (R): CB 27.586 27.586 31.162 -3.576 RESID 85 (R): H 7.278 7.278 7.371 -0.093 RESID 86 (I): N 118.079 118.079 118.683 -0.604 RESID 86 (I): HA 3.747 3.747 4.168 -0.421 RESID 86 (I): CA 60.531 60.531 61.841 -1.310 RESID 86 (I): CB 36.213 36.213 40.213 -4.000 RESID 86 (I): H 7.286 7.286 7.653 -0.367 RESID 87 (D): N 117.833 117.833 122.544 -4.711 RESID 87 (D): HA 4.980 4.980 4.786 0.194 RESID 87 (D): CA 47.642 47.642 53.664 -6.022 RESID 87 (D): CB 39.176 39.176 41.238 -2.062 RESID 87 (D): H 7.973 7.973 7.748 0.225 RESID 88 (P): HA 4.641 4.641 4.382 0.259 RESID 88 (P): CA 60.549 60.549 64.209 -3.659 RESID 88 (P): CB 29.559 29.559 32.361 -2.802 RESID 89 (D): N 120.189 120.189 118.163 2.026 RESID 89 (D): HA 4.686 4.686 4.761 -0.075 RESID 89 (D): CB 39.373 39.373 41.104 -1.731 RESID 89 (D): H 7.960 7.960 8.480 -0.520 RESID 90 (I): N 120.372 120.372 120.901 -0.529 RESID 90 (I): HA 4.555 4.555 4.644 -0.089 RESID 90 (I): CA 60.022 60.022 59.977 0.045 RESID 90 (I): CB 38.198 38.198 39.691 -1.492 RESID 90 (I): H 7.234 7.234 8.007 -0.773 RESID 91 (W): N 122.596 122.596 128.884 -6.288 RESID 91 (W): HA 4.889 4.889 5.034 -0.145 RESID 91 (W): CA 52.667 52.667 56.202 -3.535 RESID 91 (W): CB 28.630 28.630 31.222 -2.592 RESID 91 (W): H 9.295 9.295 9.096 0.199 RESID 92 (V): N 118.958 118.958 122.527 -3.569 RESID 92 (V): HA 5.148 5.148 4.451 0.697 RESID 92 (V): CA 59.397 59.397 61.921 -2.524 RESID 92 (V): CB 31.825 31.825 33.852 -2.027 RESID 92 (V): H 9.040 9.040 8.242 0.798 RESID 93 (V): N 129.129 129.129 127.445 1.684 RESID 93 (V): HA 4.769 4.769 4.700 0.069 RESID 93 (V): CA 57.315 57.315 61.319 -4.004 RESID 93 (V): CB 32.548 32.548 33.373 -0.826 RESID 93 (V): H 9.201 9.201 8.656 0.545 RESID 94 (E): N 126.192 126.192 126.981 -0.789 RESID 94 (E): HA 5.412 5.412 5.061 0.351 RESID 94 (E): CA 51.764 51.764 54.106 -2.342 RESID 94 (E): CB 29.584 29.584 31.110 -1.526 RESID 94 (E): H 9.161 9.161 8.437 0.724 RESID 95 (I): N 125.285 125.285 126.910 -1.625 RESID 95 (I): HA 4.771 4.771 4.488 0.283 RESID 95 (I): CA 57.319 57.319 60.171 -2.852 RESID 95 (I): CB 38.475 38.475 39.125 -0.650 RESID 95 (I): H 9.347 9.347 9.341 0.006 RESID 96 (E): N 128.539 128.539 129.459 -0.920 RESID 96 (E): HA 5.155 5.155 4.536 0.619 RESID 96 (E): CA 52.551 52.551 55.413 -2.862 RESID 96 (E): CB 29.061 29.061 29.844 -0.783 RESID 96 (E): H 9.390 9.390 8.904 0.486 RESID 97 (D): N 123.516 123.516 123.441 0.075 RESID 97 (D): HA 5.319 5.319 4.860 0.459 RESID 97 (D): CA 50.769 50.769 54.174 -3.405 RESID 97 (D): CB 45.837 45.837 43.647 2.190 RESID 97 (D): H 8.582 8.582 8.139 0.443 RESID 98 (R): N 127.597 127.597 117.286 10.311 RESID 98 (R): HA 4.071 4.071 4.565 -0.494 RESID 98 (R): CA 56.486 56.486 56.302 0.184 RESID 98 (R): CB 27.570 27.570 31.467 -3.897 RESID 98 (R): H 8.914 8.914 8.760 0.154 RESID 99 (D): N 115.196 115.196 118.117 -2.921 RESID 99 (D): HA 4.978 4.978 4.674 0.304 RESID 99 (D): CA 51.008 51.008 53.759 -2.751 RESID 99 (D): CB 39.782 39.782 40.860 -1.078 RESID 99 (D): H 7.379 7.379 7.717 -0.338 RESID 100 (G): N 106.976 106.976 108.565 -1.589 RESID 100 (G): CA 44.633 44.633 46.066 -1.433 RESID 100 (G): H 7.481 7.481 7.789 -0.308 RESID 101 (R): N 120.072 120.072 118.810 1.262 RESID 101 (R): HA 3.442 3.442 4.150 -0.708 RESID 101 (R): CA 54.187 54.187 56.024 -1.837 RESID 101 (R): CB 27.859 27.859 31.589 -3.730 RESID 101 (R): H 8.798 8.798 8.168 0.630 RESID 102 (H): N 112.990 112.990 114.523 -1.533 RESID 102 (H): HA 4.353 4.353 4.658 -0.305 RESID 102 (H): CA 51.683 51.683 55.731 -4.048 RESID 102 (H): CB 29.524 29.524 30.968 -1.444 RESID 102 (H): H 5.928 5.928 7.715 -1.787 RESID 103 (F): N 106.623 106.623 115.275 -8.652 RESID 103 (F): HA 3.393 3.393 3.996 -0.603 RESID 103 (F): CA 57.875 57.875 59.195 -1.320 RESID 103 (F): CB 33.351 33.351 36.683 -3.332 RESID 103 (F): H 6.660 6.660 7.161 -0.501 RESID 104 (L): N 123.743 123.743 118.292 5.451 RESID 104 (L): HA 4.248 4.248 4.236 0.012 RESID 104 (L): CA 52.850 52.850 55.688 -2.838 RESID 104 (L): CB 38.257 38.257 42.097 -3.840 RESID 104 (L): H 10.737 10.737 7.598 3.139 RESID 105 (T): N 113.822 113.822 113.108 0.714 RESID 105 (T): HA 4.313 4.313 4.475 -0.162 RESID 105 (T): CA 59.658 59.658 61.780 -2.122 RESID 105 (T): CB 66.210 66.210 68.968 -2.757 RESID 105 (T): H 9.213 9.213 8.299 0.914 RESID 106 (E): N 123.871 123.871 121.798 2.073 RESID 106 (E): HA 4.613 4.613 4.719 -0.106 RESID 106 (E): CB 24.135 24.135 30.727 -6.592 RESID 106 (E): H 7.734 7.734 8.246 -0.512 RESID 107 (P): HA 4.264 4.264 4.462 -0.198 RESID 107 (P): CA 61.464 61.464 62.736 -1.272 RESID 107 (P): CB 29.803 29.803 32.277 -2.474 RESID 108 (V): N 120.628 120.628 116.957 3.671 RESID 108 (V): CA 57.808 57.808 60.894 -3.086 RESID 108 (V): CB 32.190 32.190 35.538 -3.348 RESID 108 (V): H 8.137 8.137 8.307 -0.170 RESID 109 (E): N 128.850 128.850 123.746 5.104 RESID 109 (E): HA 4.439 4.439 4.810 -0.371 RESID 109 (E): CA 53.908 53.908 54.735 -0.827 RESID 109 (E): CB 28.447 28.447 33.325 -4.878 RESID 109 (E): H 9.095 9.095 9.007 0.088 N HA C CA CB H RESID 3 (L): 0.731 -0.418 ----- -2.105 -2.520 -0.239 RESID 4 (L): 1.679 0.168 ----- -3.585 -1.454 0.141 RESID 5 (S): 4.057 0.115 ----- -0.201 -3.980 0.603 RESID 6 (T): 2.589 0.015 ----- -2.205 -2.744 -0.714 RESID 7 (D): -0.716 -0.088 ----- -2.094 -4.184 1.376 RESID 8 (I): 3.863 0.082 ----- -2.465 -1.308 0.689 RESID 9 (W): 4.846 -0.523 ----- 0.035 -1.441 1.216 RESID 10 (V): 0.922 -0.419 ----- -2.229 -1.600 1.654 RESID 11 (A): -1.294 -0.078 ----- -2.856 -2.958 -0.523 RESID 12 (A): -1.487 -0.178 ----- -2.688 -3.487 -0.491 RESID 13 (L): 1.237 -0.464 ----- -2.418 -3.533 -1.072 RESID 14 (I): -0.154 -0.629 ----- -1.772 -1.453 -0.391 RESID 15 (R): -2.298 -0.016 ----- -3.220 -2.309 0.188 RESID 16 (R): -0.092 -0.308 ----- -1.018 -1.501 -0.344 RESID 17 (A): -0.373 0.672 ----- 8.204 -2.539 -0.475 RESID 18 (E): -1.718 -0.232 ----- -2.093 -2.691 0.772 RESID 19 (L): 2.102 -0.032 ----- -2.501 -2.509 0.320 RESID 20 (G): 1.432 ----- ----- -2.350 ----- -0.079 RESID 21 (G): -0.933 ----- ----- -2.364 ----- -0.069 RESID 22 (A): -1.031 -0.050 ----- -3.187 -3.078 0.556 RESID 23 (F): -3.699 -0.045 ----- -2.704 -2.468 -0.062 RESID 24 (A): -1.018 -0.028 ----- -2.892 -0.938 0.308 RESID 25 (T): 1.197 -0.012 ----- -3.868 -1.841 0.479 RESID 26 (V): 3.495 -0.742 ----- -0.141 -4.121 0.458 RESID 27 (A): 2.257 -0.010 ----- -2.458 -2.966 -0.109 RESID 28 (R): -1.523 -0.235 ----- -1.932 -1.868 0.604 RESID 29 (K): 1.651 -0.339 ----- -2.084 -2.601 0.131 RESID 30 (G): ----- ----- ----- -2.387 ----- ----- RESID 31 (D): -0.356 -0.052 ----- -2.115 -2.167 0.344 RESID 32 (A): 4.550 -0.084 ----- -1.388 -2.281 0.275 RESID 33 (R): 0.413 -0.044 ----- -0.838 -4.277 -1.073 RESID 34 (A): -0.821 0.043 ----- -2.724 -2.619 -0.033 RESID 35 (G): -0.815 ----- ----- 0.212 ----- 0.083 RESID 36 (A): -0.357 -0.833 ----- -1.954 -3.801 0.818 RESID 37 (V): -1.240 -0.039 ----- ----- -1.800 -0.304 RESID 38 (L): -0.182 0.275 ----- -2.475 -2.238 0.182 RESID 39 (V): 0.438 0.246 ----- -2.628 -1.732 -0.136 RESID 40 (K): 0.682 0.441 ----- -6.189 -4.042 0.497 RESID 41 (A): 0.483 0.050 ----- 1.308 -3.231 0.652 RESID 42 (V): 2.997 0.355 ----- -4.431 -1.941 1.003 RESID 43 (D): 2.946 -0.075 ----- -2.858 -2.428 0.029 RESID 44 (R): -0.989 -0.081 ----- -2.706 -1.800 0.570 RESID 45 (R): 0.685 -0.067 ----- -2.057 -2.039 0.145 RESID 46 (E): -1.368 -0.123 ----- -2.633 -1.955 0.138 RESID 47 (G): -1.327 ----- ----- -1.708 ----- -0.417 RESID 48 (T): -1.646 0.156 ----- -2.583 -1.252 -0.014 RESID 49 (A): 1.430 0.470 ----- -3.127 -0.858 0.160 RESID 50 (R): -2.724 -0.077 ----- -2.351 -0.502 -0.101 RESID 51 (L): 1.360 0.765 ----- -3.834 -1.332 0.201 RESID 52 (F): 4.493 0.021 ----- -2.561 -3.011 0.722 RESID 53 (S): 0.600 -0.334 ----- -2.635 -1.997 1.116 RESID 54 (E): 1.880 -0.435 ----- -2.300 2.523 0.389 RESID 55 (A): 4.746 -0.125 ----- -3.246 -1.863 0.752 RESID 56 (T): -0.707 -0.351 ----- -2.025 -3.319 -0.104 RESID 57 (R): 0.973 0.072 ----- -3.062 -0.550 0.023 RESID 58 (G): 0.672 ----- ----- -1.974 ----- -0.051 RESID 59 (D): -0.438 0.015 ----- -3.517 -3.487 -0.098 RESID 60 (G): -0.160 ----- ----- -2.355 ----- 0.292 RESID 61 (E): 1.195 -0.119 ----- -1.931 -2.506 -0.458 RESID 62 (R): -1.583 -0.355 ----- -2.658 -3.483 -0.178 RESID 63 (F): 1.969 0.108 ----- -2.876 -0.989 0.027 RESID 64 (W): -1.366 -0.218 ----- -2.615 -0.912 0.820 RESID 65 (M): -2.497 -0.273 ----- -3.780 -3.131 0.673 RESID 66 (Q): 0.879 0.755 ----- -2.973 0.040 0.131 RESID 67 (P): ----- -0.234 ----- -2.659 -1.932 ----- RESID 68 (V): -1.725 -0.235 ----- -2.581 -1.056 0.858 RESID 69 (R): -1.344 -0.016 ----- -4.408 -2.353 -0.274 RESID 70 (S): -1.314 -0.101 ----- -3.672 -1.984 -0.034 RESID 71 (T): -1.297 0.623 ----- -3.432 -2.623 -0.232 RESID 72 (F): 2.837 0.377 ----- -4.630 -2.748 0.612 RESID 73 (E): 3.426 -0.553 ----- -2.518 6.119 -0.135 RESID 74 (P): ----- ----- ----- ----- -1.935 ----- RESID 75 (D): -2.367 -0.271 ----- -1.125 -4.219 -0.647 RESID 76 (L): 0.428 -0.016 ----- -3.841 -4.770 -0.721 RESID 77 (D): 1.657 -0.108 ----- -2.343 -3.673 -0.201 RESID 78 (A): 0.512 0.067 ----- -2.221 -2.783 0.350 RESID 79 (Y): -0.440 -0.148 ----- -2.802 -2.530 -1.012 RESID 80 (A): 4.484 -0.398 ----- -1.841 -2.853 0.375 RESID 81 (E): -0.139 -0.398 ----- -1.189 -3.180 0.649 RESID 82 (R): -0.239 -0.282 ----- -2.021 -5.211 -0.679 RESID 83 (A): 0.784 -0.149 ----- -2.481 -2.450 0.216 RESID 84 (A): 1.157 0.031 ----- -2.778 -2.857 -0.329 RESID 85 (R): 1.206 -0.366 ----- -1.238 -3.576 -0.093 RESID 86 (I): -0.604 -0.421 ----- -1.310 -4.000 -0.367 RESID 87 (D): -4.711 0.194 ----- -6.022 -2.062 0.225 RESID 88 (P): ----- 0.259 ----- -3.659 -2.802 ----- RESID 89 (D): 2.026 -0.075 ----- ----- -1.731 -0.520 RESID 90 (I): -0.529 -0.089 ----- 0.045 -1.492 -0.773 RESID 91 (W): -6.288 -0.145 ----- -3.535 -2.592 0.199 RESID 92 (V): -3.569 0.697 ----- -2.524 -2.027 0.798 RESID 93 (V): 1.684 0.069 ----- -4.004 -0.826 0.545 RESID 94 (E): -0.789 0.351 ----- -2.342 -1.526 0.724 RESID 95 (I): -1.625 0.283 ----- -2.852 -0.650 0.006 RESID 96 (E): -0.920 0.619 ----- -2.862 -0.783 0.486 RESID 97 (D): 0.075 0.459 ----- -3.405 2.190 0.443 RESID 98 (R): 10.311 -0.494 ----- 0.184 -3.897 0.154 RESID 99 (D): -2.921 0.304 ----- -2.751 -1.078 -0.338 RESID 100 (G): -1.589 ----- ----- -1.433 ----- -0.308 RESID 101 (R): 1.262 -0.708 ----- -1.837 -3.730 0.630 RESID 102 (H): -1.533 -0.305 ----- -4.048 -1.444 -1.787 RESID 103 (F): -8.652 -0.603 ----- -1.320 -3.332 -0.501 RESID 104 (L): 5.451 0.012 ----- -2.838 -3.840 3.139 RESID 105 (T): 0.714 -0.162 ----- -2.122 -2.757 0.914 RESID 106 (E): 2.073 -0.106 ----- ----- -6.592 -0.512 RESID 107 (P): ----- -0.198 ----- -1.272 -2.474 ----- RESID 108 (V): 3.671 ----- ----- -3.086 -3.348 -0.170 RESID 109 (E): 5.104 -0.371 ----- -0.827 -4.878 0.088 DATA CS_STAT_INFO N RMS: 2.565 ppm Count: 102 Average Difference: -0.361 +/- 2.552 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 98 Average Difference: 0.072 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.803 ppm Count: 104 Average Difference: 2.332 +/- 1.563 ppm DATA CS_STAT_INFO CB RMS: 2.821 ppm Count: 100 Average Difference: 2.336 +/- 1.589 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 102 Average Difference: -0.135 +/- 0.636 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.380 4.380 4.889 -0.509 RESID 2 (M): CA 52.819 52.819 54.556 -1.737 RESID 2 (M): CB 30.830 30.830 35.242 -4.412 RESID 3 (L): N 123.960 123.960 124.677 -0.717 RESID 3 (L): HA 4.290 4.290 4.842 -0.552 RESID 3 (L): CA 52.670 52.670 55.117 -2.447 RESID 3 (L): CB 39.928 39.928 42.044 -2.116 RESID 3 (L): H 8.399 8.399 8.536 -0.137 RESID 4 (L): N 123.372 123.372 124.840 -1.468 RESID 4 (L): HA 4.457 4.457 4.530 -0.073 RESID 4 (L): CA 51.647 51.647 53.550 -1.903 RESID 4 (L): CB 41.002 41.002 44.560 -3.558 RESID 4 (L): H 8.134 8.134 8.143 -0.009 RESID 5 (S): N 117.439 117.439 112.343 5.096 RESID 5 (S): HA 4.628 4.628 4.340 0.288 RESID 5 (S): CA 56.192 56.192 57.030 -0.838 RESID 5 (S): CB 61.291 61.291 65.563 -4.272 RESID 5 (S): H 8.075 8.075 7.550 0.525 RESID 6 (T): N 121.297 121.297 118.805 2.492 RESID 6 (T): HA 3.713 3.713 4.069 -0.356 RESID 6 (T): CA 64.981 64.981 67.065 -2.084 RESID 6 (T): CB 65.860 65.860 68.569 -2.709 RESID 6 (T): H 7.681 7.681 8.278 -0.597 RESID 7 (D): N 119.550 119.550 120.416 -0.866 RESID 7 (D): HA 3.742 3.742 3.718 0.024 RESID 7 (D): CA 54.997 54.997 56.913 -1.917 RESID 7 (D): CB 36.792 36.792 40.867 -4.075 RESID 7 (D): H 9.044 9.044 7.430 1.614 RESID 8 (I): N 123.495 123.495 120.023 3.472 RESID 8 (I): HA 3.721 3.721 3.634 0.087 RESID 8 (I): CA 60.975 60.975 63.806 -2.830 RESID 8 (I): CB 35.127 35.127 36.594 -1.467 RESID 8 (I): H 7.749 7.749 7.124 0.625 RESID 9 (W): N 124.446 124.446 119.355 5.091 RESID 9 (W): HA 3.844 3.844 4.363 -0.519 RESID 9 (W): CA 60.136 60.136 60.815 -0.679 RESID 9 (W): CB 26.975 26.975 28.480 -1.505 RESID 9 (W): H 8.232 8.232 7.338 0.894 RESID 10 (V): N 121.207 121.207 120.559 0.648 RESID 10 (V): HA 3.165 3.165 3.562 -0.397 RESID 10 (V): CA 64.235 64.235 66.963 -2.728 RESID 10 (V): CB 29.016 29.016 30.897 -1.881 RESID 10 (V): H 9.240 9.240 7.690 1.550 RESID 11 (A): N 120.679 120.679 121.470 -0.791 RESID 11 (A): HA 3.849 3.849 3.929 -0.080 RESID 11 (A): CA 52.479 52.479 55.333 -2.854 RESID 11 (A): CB 15.145 15.145 17.907 -2.762 RESID 11 (A): H 7.718 7.718 8.145 -0.427 RESID 12 (A): N 120.217 120.217 121.772 -1.555 RESID 12 (A): HA 3.905 3.905 4.110 -0.205 RESID 12 (A): CA 51.996 51.996 54.684 -2.688 RESID 12 (A): CB 14.939 14.939 18.387 -3.447 RESID 12 (A): H 7.642 7.642 8.147 -0.505 RESID 13 (L): N 122.821 122.821 121.905 0.916 RESID 13 (L): HA 3.545 3.545 4.034 -0.489 RESID 13 (L): CA 55.541 55.541 58.120 -2.579 RESID 13 (L): CB 38.449 38.449 42.054 -3.605 RESID 13 (L): H 7.320 7.320 8.136 -0.816 RESID 14 (I): N 117.258 117.258 118.406 -1.148 RESID 14 (I): HA 3.052 3.052 3.574 -0.522 RESID 14 (I): CA 62.205 62.205 64.261 -2.056 RESID 14 (I): CB 34.777 34.777 36.397 -1.620 RESID 14 (I): H 8.105 8.105 8.568 -0.463 RESID 15 (R): N 117.921 117.921 119.810 -1.889 RESID 15 (R): HA 3.960 3.960 4.032 -0.072 RESID 15 (R): CA 56.068 56.068 59.099 -3.031 RESID 15 (R): CB 27.302 27.302 29.700 -2.398 RESID 15 (R): H 7.574 7.574 8.201 -0.627 RESID 16 (R): N 118.635 118.635 119.283 -0.648 RESID 16 (R): HA 3.701 3.701 3.980 -0.279 RESID 16 (R): CA 57.654 57.654 59.288 -1.635 RESID 16 (R): CB 28.131 28.131 29.921 -1.790 RESID 16 (R): H 7.832 7.832 8.074 -0.242 RESID 17 (A): N 122.335 122.335 121.226 1.109 RESID 17 (A): HA 3.052 3.052 2.648 0.404 RESID 17 (A): CA 62.360 62.360 54.445 7.915 RESID 17 (A): CB 15.553 15.553 17.788 -2.235 RESID 17 (A): H 7.856 7.856 7.679 0.177 RESID 18 (E): N 118.223 118.223 119.403 -1.180 RESID 18 (E): HA 3.991 3.991 4.121 -0.130 RESID 18 (E): CA 56.489 56.489 58.825 -2.336 RESID 18 (E): CB 26.786 26.786 29.546 -2.760 RESID 18 (E): H 8.303 8.303 8.113 0.190 RESID 19 (L): N 122.454 122.454 120.436 2.018 RESID 19 (L): HA 4.004 4.004 4.064 -0.060 RESID 19 (L): CA 54.857 54.857 57.220 -2.363 RESID 19 (L): CB 39.115 39.115 41.655 -2.540 RESID 19 (L): H 8.402 8.402 8.125 0.277 RESID 20 (G): N 105.446 105.446 104.711 0.735 RESID 20 (G): CA 42.743 42.743 45.004 -2.261 RESID 20 (G): H 7.468 7.468 7.573 -0.105 RESID 21 (G): N 107.714 107.714 108.016 -0.302 RESID 21 (G): CA 42.627 42.627 44.838 -2.211 RESID 21 (G): H 7.754 7.754 7.787 -0.033 RESID 22 (A): N 123.725 123.725 122.859 0.866 RESID 22 (A): HA 4.664 4.664 4.456 0.208 RESID 22 (A): CA 48.238 48.238 50.871 -2.633 RESID 22 (A): CB 19.283 19.283 20.944 -1.661 RESID 22 (A): H 8.012 8.012 7.264 0.748 RESID 23 (F): N 117.564 117.564 120.366 -2.802 RESID 23 (F): HA 4.839 4.839 4.742 0.097 RESID 23 (F): CA 53.762 53.762 56.420 -2.658 RESID 23 (F): CB 38.656 38.656 40.491 -1.835 RESID 23 (F): H 8.128 8.128 8.184 -0.056 RESID 24 (A): N 128.638 128.638 129.763 -1.125 RESID 24 (A): HA 5.452 5.452 5.429 0.023 RESID 24 (A): CA 47.511 47.511 50.470 -2.959 RESID 24 (A): CB 21.378 21.378 21.585 -0.207 RESID 24 (A): H 8.542 8.542 7.582 0.960 RESID 25 (T): N 115.207 115.207 115.251 -0.044 RESID 25 (T): HA 4.394 4.394 4.468 -0.074 RESID 25 (T): CA 57.830 57.830 61.170 -3.340 RESID 25 (T): CB 69.095 69.095 72.040 -2.945 RESID 25 (T): H 9.003 9.003 8.364 0.639 RESID 26 (V): N 125.712 125.712 122.957 2.755 RESID 26 (V): HA 4.182 4.182 4.913 -0.731 RESID 26 (V): CA 60.486 60.486 60.694 -0.208 RESID 26 (V): CB 28.548 28.548 33.227 -4.679 RESID 26 (V): H 8.739 8.739 8.391 0.348 RESID 27 (A): N 134.206 134.206 132.645 1.561 RESID 27 (A): HA 4.245 4.245 4.310 -0.065 RESID 27 (A): CA 50.742 50.742 52.917 -2.175 RESID 27 (A): CB 16.531 16.531 19.628 -3.097 RESID 27 (A): H 8.412 8.412 9.135 -0.723 RESID 28 (R): N 117.751 117.751 117.657 0.094 RESID 28 (R): HA 4.208 4.208 4.408 -0.200 RESID 28 (R): CA 53.658 53.658 55.541 -1.883 RESID 28 (R): CB 31.000 31.000 33.742 -2.742 RESID 28 (R): H 8.090 8.090 7.573 0.517 RESID 29 (K): N 128.417 128.417 126.025 2.392 RESID 29 (K): HA 3.109 3.109 3.738 -0.629 RESID 29 (K): CA 52.792 52.792 54.078 -1.286 RESID 29 (K): CB 30.289 30.289 33.075 -2.785 RESID 29 (K): H 8.536 8.536 8.340 0.196 RESID 30 (G): CA 40.858 40.858 43.253 -2.395 RESID 31 (D): N 120.477 120.477 120.127 0.350 RESID 31 (D): HA 4.504 4.504 4.646 -0.142 RESID 31 (D): CA 52.637 52.637 54.728 -2.091 RESID 31 (D): CB 40.350 40.350 42.905 -2.555 RESID 31 (D): H 8.445 8.445 8.090 0.355 RESID 32 (A): N 133.865 133.865 129.695 4.170 RESID 32 (A): HA 4.369 4.369 4.550 -0.181 RESID 32 (A): CA 53.287 53.287 54.660 -1.373 RESID 32 (A): CB 17.055 17.055 19.332 -2.277 RESID 32 (A): H 9.236 9.236 8.940 0.296 RESID 33 (R): N 113.991 113.991 114.139 -0.148 RESID 33 (R): HA 4.414 4.414 4.463 -0.049 RESID 33 (R): CA 55.785 55.785 56.603 -0.819 RESID 33 (R): CB 28.183 28.183 32.235 -4.052 RESID 33 (R): H 7.913 7.913 8.825 -0.912 RESID 34 (A): N 120.593 120.593 121.950 -1.357 RESID 34 (A): HA 4.674 4.674 4.644 0.030 RESID 34 (A): CA 48.536 48.536 51.105 -2.569 RESID 34 (A): CB 17.814 17.814 20.494 -2.680 RESID 34 (A): H 8.306 8.306 8.458 -0.152 RESID 35 (G): N 107.349 107.349 107.871 -0.522 RESID 35 (G): CA 44.450 44.450 44.313 0.137 RESID 35 (G): H 7.715 7.715 7.689 0.026 RESID 36 (A): N 127.073 127.073 128.620 -1.547 RESID 36 (A): HA 4.358 4.358 4.718 -0.360 RESID 36 (A): CA 49.141 49.141 51.990 -2.849 RESID 36 (A): CB 16.967 16.967 20.031 -3.064 RESID 36 (A): H 8.935 8.935 8.387 0.548 RESID 37 (V): N 116.903 116.903 117.960 -1.057 RESID 37 (V): HA 4.749 4.749 5.002 -0.253 RESID 37 (V): CB 33.582 33.582 36.062 -2.480 RESID 37 (V): H 7.830 7.830 8.354 -0.524 RESID 38 (L): N 126.366 126.366 122.906 3.460 RESID 38 (L): HA 5.531 5.531 5.121 0.410 RESID 38 (L): CA 50.875 50.875 53.619 -2.744 RESID 38 (L): CB 41.970 41.970 44.902 -2.932 RESID 38 (L): H 8.926 8.926 8.762 0.164 RESID 39 (V): N 121.843 121.843 121.825 0.018 RESID 39 (V): HA 4.879 4.879 4.409 0.470 RESID 39 (V): CA 58.343 58.343 61.127 -2.784 RESID 39 (V): CB 32.192 32.192 31.802 0.390 RESID 39 (V): H 8.819 8.819 8.831 -0.012 RESID 40 (K): N 129.592 129.592 127.640 1.952 RESID 40 (K): HA 5.279 5.279 4.242 1.037 RESID 40 (K): CA 47.991 47.991 55.557 -7.566 RESID 40 (K): CB 31.682 31.682 34.363 -2.681 RESID 40 (K): H 9.438 9.438 8.898 0.540 RESID 41 (A): N 131.659 131.659 125.526 6.133 RESID 41 (A): HA 5.249 5.249 5.482 -0.233 RESID 41 (A): CA 51.816 51.816 50.252 1.564 RESID 41 (A): CB 17.645 17.645 22.772 -5.127 RESID 41 (A): H 9.349 9.349 7.809 1.540 RESID 42 (V): N 127.668 127.668 118.913 8.755 RESID 42 (V): HA 4.269 4.269 4.268 0.001 RESID 42 (V): CA 59.621 59.621 60.851 -1.230 RESID 42 (V): CB 31.878 31.878 36.154 -4.276 RESID 42 (V): H 9.517 9.517 8.042 1.475 RESID 43 (D): N 127.524 127.524 126.853 0.671 RESID 43 (D): HA 4.886 4.886 5.048 -0.162 RESID 43 (D): CA 49.630 49.630 53.874 -4.244 RESID 43 (D): CB 38.527 38.527 40.391 -1.864 RESID 43 (D): H 8.821 8.821 8.773 0.048 RESID 44 (R): N 123.676 123.676 123.476 0.200 RESID 44 (R): HA 4.095 4.095 4.255 -0.160 RESID 44 (R): CA 54.671 54.671 55.672 -1.001 RESID 44 (R): CB 28.094 28.094 28.099 -0.005 RESID 44 (R): H 8.435 8.435 8.809 -0.374 RESID 45 (R): N 120.486 120.486 119.108 1.378 RESID 45 (R): HA 4.131 4.131 4.399 -0.268 RESID 45 (R): CA 56.607 56.607 56.740 -0.133 RESID 45 (R): CB 28.064 28.064 31.626 -3.562 RESID 45 (R): H 8.551 8.551 8.261 0.289 RESID 46 (E): N 116.189 116.189 118.984 -2.795 RESID 46 (E): HA 4.253 4.253 4.338 -0.085 RESID 46 (E): CA 53.438 53.438 56.723 -3.285 RESID 46 (E): CB 28.616 28.616 30.267 -1.651 RESID 46 (E): H 7.918 7.918 8.573 -0.655 RESID 47 (G): N 108.218 108.218 108.627 -0.409 RESID 47 (G): CA 43.970 43.970 45.178 -1.208 RESID 47 (G): H 8.159 8.159 8.318 -0.159 RESID 48 (T): N 109.683 109.683 112.197 -2.514 RESID 48 (T): HA 4.639 4.639 4.374 0.265 RESID 48 (T): CA 57.215 57.215 61.154 -3.939 RESID 48 (T): CB 69.275 69.275 69.498 -0.223 RESID 48 (T): H 7.485 7.485 7.400 0.085 RESID 49 (A): N 122.571 122.571 121.848 0.723 RESID 49 (A): HA 5.156 5.156 4.562 0.594 RESID 49 (A): CA 48.011 48.011 51.456 -3.446 RESID 49 (A): CB 21.004 21.004 22.113 -1.109 RESID 49 (A): H 8.530 8.530 7.867 0.663 RESID 50 (R): N 115.654 115.654 118.161 -2.507 RESID 50 (R): HA 4.640 4.640 4.685 -0.045 RESID 50 (R): CA 51.506 51.506 53.732 -2.226 RESID 50 (R): CB 33.832 33.832 34.579 -0.747 RESID 50 (R): H 8.168 8.168 8.671 -0.503 RESID 51 (L): N 122.400 122.400 121.455 0.945 RESID 51 (L): HA 5.274 5.274 4.260 1.014 RESID 51 (L): CA 50.376 50.376 54.497 -4.121 RESID 51 (L): CB 44.159 44.159 44.901 -0.742 RESID 51 (L): H 8.213 8.213 8.290 -0.077 RESID 52 (F): N 124.579 124.579 123.453 1.126 RESID 52 (F): HA 5.550 5.550 5.641 -0.091 RESID 52 (F): CA 53.674 53.674 55.948 -2.274 RESID 52 (F): CB 40.619 40.619 41.389 -0.770 RESID 52 (F): H 9.546 9.546 8.556 0.990 RESID 53 (S): N 115.953 115.953 115.335 0.618 RESID 53 (S): HA 5.267 5.267 5.202 0.065 RESID 53 (S): CA 53.513 53.513 56.899 -3.386 RESID 53 (S): CB 64.255 64.255 66.663 -2.408 RESID 53 (S): H 9.727 9.727 9.109 0.618 RESID 54 (E): N 124.987 124.987 124.371 0.616 RESID 54 (E): HA 3.608 3.608 4.555 -0.947 RESID 54 (E): CA 53.317 53.317 56.052 -2.735 RESID 54 (E): CB 32.677 32.677 30.555 2.122 RESID 54 (E): H 8.431 8.431 8.199 0.232 RESID 55 (A): N 127.789 127.789 123.148 4.641 RESID 55 (A): HA 4.260 4.260 4.456 -0.196 RESID 55 (A): CA 48.005 48.005 51.343 -3.338 RESID 55 (A): CB 19.682 19.682 20.728 -1.046 RESID 55 (A): H 8.430 8.430 7.378 1.052 RESID 56 (T): N 111.341 111.341 112.100 -0.759 RESID 56 (T): HA 5.038 5.038 5.208 -0.170 RESID 56 (T): CA 58.078 58.078 60.547 -2.469 RESID 56 (T): CB 68.505 68.505 71.751 -3.246 RESID 56 (T): H 7.923 7.923 7.979 -0.056 RESID 57 (R): N 124.295 124.295 119.986 4.309 RESID 57 (R): HA 4.587 4.587 4.898 -0.311 RESID 57 (R): CA 52.325 52.325 54.551 -2.227 RESID 57 (R): CB 29.667 29.667 31.624 -1.957 RESID 57 (R): H 9.054 9.054 8.559 0.495 RESID 58 (G): N 109.220 109.220 108.364 0.856 RESID 58 (G): CA 44.596 44.596 46.213 -1.617 RESID 58 (G): H 8.706 8.706 8.789 -0.083 RESID 59 (D): N 120.555 120.555 120.969 -0.414 RESID 59 (D): HA 4.586 4.586 4.582 0.004 RESID 59 (D): CA 50.369 50.369 54.065 -3.696 RESID 59 (D): CB 37.397 37.397 40.778 -3.381 RESID 59 (D): H 8.194 8.194 7.795 0.399 RESID 60 (G): N 107.833 107.833 107.998 -0.165 RESID 60 (G): CA 42.913 42.913 44.925 -2.012 RESID 60 (G): H 7.999 7.999 7.717 0.282 RESID 61 (E): N 121.205 121.205 119.872 1.333 RESID 61 (E): HA 4.186 4.186 4.353 -0.167 RESID 61 (E): CA 53.994 53.994 54.978 -0.984 RESID 61 (E): CB 27.931 27.931 30.676 -2.745 RESID 61 (E): H 7.910 7.910 8.194 -0.284 RESID 62 (R): N 125.261 125.261 126.467 -1.206 RESID 62 (R): HA 4.812 4.812 4.665 0.147 RESID 62 (R): CA 52.887 52.887 56.114 -3.228 RESID 62 (R): CB 28.918 28.918 31.364 -2.446 RESID 62 (R): H 8.219 8.219 8.484 -0.265 RESID 63 (F): N 120.777 120.777 117.258 3.519 RESID 63 (F): HA 4.879 4.879 4.451 0.428 RESID 63 (F): CA 52.800 52.800 55.227 -2.426 RESID 63 (F): CB 39.163 39.163 40.746 -1.583 RESID 63 (F): H 8.431 8.431 7.481 0.950 RESID 64 (W): N 119.550 119.550 121.702 -2.152 RESID 64 (W): HA 5.026 5.026 5.074 -0.048 RESID 64 (W): CA 53.189 53.189 55.547 -2.358 RESID 64 (W): CB 29.883 29.883 29.736 0.147 RESID 64 (W): H 8.914 8.914 8.325 0.589 RESID 65 (M): N 118.324 118.324 121.309 -2.985 RESID 65 (M): HA 5.156 5.156 5.157 -0.001 RESID 65 (M): CA 50.438 50.438 53.943 -3.505 RESID 65 (M): CB 32.296 32.296 35.412 -3.116 RESID 65 (M): H 9.282 9.282 9.084 0.198 RESID 66 (Q): N 119.469 119.469 120.556 -1.087 RESID 66 (Q): HA 5.514 5.514 4.924 0.590 RESID 66 (Q): CA 49.965 49.965 52.828 -2.863 RESID 66 (Q): CB 28.500 28.500 28.810 -0.310 RESID 66 (Q): H 8.785 8.785 8.990 -0.205 RESID 67 (P): HA 4.121 4.121 4.438 -0.317 RESID 67 (P): CA 60.866 60.866 63.829 -2.963 RESID 67 (P): CB 30.037 30.037 32.561 -2.524 RESID 68 (V): N 119.433 119.433 121.048 -1.615 RESID 68 (V): HA 3.959 3.959 4.258 -0.299 RESID 68 (V): CA 57.834 57.834 60.447 -2.613 RESID 68 (V): CB 31.032 31.032 31.990 -0.958 RESID 68 (V): H 8.464 8.464 7.766 0.698 RESID 69 (R): N 127.119 127.119 128.460 -1.341 RESID 69 (R): HA 4.336 4.336 4.382 -0.046 RESID 69 (R): CA 51.812 51.812 55.408 -3.596 RESID 69 (R): CB 25.923 25.923 28.440 -2.517 RESID 69 (R): H 8.519 8.519 8.820 -0.301 RESID 70 (S): N 115.574 115.574 114.136 1.438 RESID 70 (S): HA 4.598 4.598 4.609 -0.011 RESID 70 (S): CA 54.127 54.127 56.340 -2.213 RESID 70 (S): CB 62.189 62.189 64.491 -2.302 RESID 70 (S): H 7.955 7.955 7.774 0.181 RESID 71 (T): N 114.592 114.592 116.257 -1.665 RESID 71 (T): HA 5.244 5.244 4.662 0.582 RESID 71 (T): CA 58.147 58.147 61.138 -2.991 RESID 71 (T): CB 66.895 66.895 69.180 -2.285 RESID 71 (T): H 8.285 8.285 8.390 -0.105 RESID 72 (F): N 125.101 125.101 124.518 0.583 RESID 72 (F): HA 4.941 4.941 4.462 0.479 RESID 72 (F): CA 53.135 53.135 57.048 -3.913 RESID 72 (F): CB 36.931 36.931 38.482 -1.551 RESID 72 (F): H 8.649 8.649 7.519 1.130 RESID 73 (E): N 129.014 129.014 126.192 2.822 RESID 73 (E): HA 3.551 3.551 3.968 -0.417 RESID 73 (E): CA 59.415 59.415 61.026 -1.611 RESID 73 (E): CB 33.892 33.892 27.106 6.786 RESID 73 (E): H 9.018 9.018 8.696 0.322 RESID 74 (P): CB 29.097 29.097 31.156 -2.059 RESID 75 (D): N 116.246 116.246 119.975 -3.729 RESID 75 (D): HA 4.450 4.450 4.682 -0.232 RESID 75 (D): CA 54.550 54.550 56.146 -1.596 RESID 75 (D): CB 37.741 37.741 40.836 -3.095 RESID 75 (D): H 7.493 7.493 8.103 -0.610 RESID 76 (L): N 121.503 121.503 121.448 0.055 RESID 76 (L): HA 3.986 3.986 4.108 -0.122 RESID 76 (L): CA 54.244 54.244 57.911 -3.667 RESID 76 (L): CB 37.239 37.239 42.147 -4.908 RESID 76 (L): H 7.651 7.651 7.880 -0.229 RESID 77 (D): N 120.554 120.554 119.133 1.421 RESID 77 (D): HA 4.291 4.291 4.337 -0.046 RESID 77 (D): CA 54.695 54.695 58.003 -3.308 RESID 77 (D): CB 37.194 37.194 40.487 -3.293 RESID 77 (D): H 8.117 8.117 8.761 -0.644 RESID 78 (A): N 121.953 121.953 121.400 0.553 RESID 78 (A): HA 4.143 4.143 4.143 0.000 RESID 78 (A): CA 52.370 52.370 54.295 -1.925 RESID 78 (A): CB 15.399 15.399 18.555 -3.156 RESID 78 (A): H 7.904 7.904 7.573 0.331 RESID 79 (Y): N 119.746 119.746 120.757 -1.011 RESID 79 (Y): HA 3.889 3.889 4.030 -0.141 RESID 79 (Y): CA 59.385 59.385 62.131 -2.746 RESID 79 (Y): CB 35.811 35.811 38.186 -2.375 RESID 79 (Y): H 7.422 7.422 8.099 -0.677 RESID 80 (A): N 122.107 122.107 119.224 2.883 RESID 80 (A): HA 3.770 3.770 4.031 -0.261 RESID 80 (A): CA 52.530 52.530 55.284 -2.754 RESID 80 (A): CB 15.378 15.378 18.071 -2.693 RESID 80 (A): H 8.376 8.376 8.462 -0.086 RESID 81 (E): N 118.620 118.620 118.307 0.313 RESID 81 (E): HA 3.844 3.844 4.013 -0.169 RESID 81 (E): CA 56.713 56.713 58.966 -2.253 RESID 81 (E): CB 26.879 26.879 29.511 -2.632 RESID 81 (E): H 8.149 8.149 7.529 0.620 RESID 82 (R): N 120.032 120.032 119.674 0.358 RESID 82 (R): HA 3.748 3.748 3.952 -0.204 RESID 82 (R): CA 56.787 56.787 59.065 -2.277 RESID 82 (R): CB 25.153 25.153 30.154 -5.001 RESID 82 (R): H 7.535 7.535 8.266 -0.731 RESID 83 (A): N 122.089 122.089 121.311 0.778 RESID 83 (A): HA 3.708 3.708 3.933 -0.225 RESID 83 (A): CA 52.325 52.325 54.982 -2.657 RESID 83 (A): CB 15.669 15.669 18.159 -2.490 RESID 83 (A): H 8.467 8.467 8.242 0.225 RESID 84 (A): N 118.529 118.529 117.867 0.662 RESID 84 (A): HA 4.242 4.242 4.259 -0.017 RESID 84 (A): CA 49.989 49.989 53.701 -3.712 RESID 84 (A): CB 15.181 15.181 18.165 -2.984 RESID 84 (A): H 7.517 7.517 7.581 -0.064 RESID 85 (R): N 117.478 117.478 117.134 0.344 RESID 85 (R): HA 3.987 3.987 4.318 -0.331 RESID 85 (R): CA 55.691 55.691 57.629 -1.938 RESID 85 (R): CB 27.586 27.586 30.812 -3.226 RESID 85 (R): H 7.278 7.278 7.306 -0.028 RESID 86 (I): N 118.079 118.079 118.175 -0.096 RESID 86 (I): HA 3.747 3.747 4.149 -0.402 RESID 86 (I): CA 60.531 60.531 61.646 -1.115 RESID 86 (I): CB 36.213 36.213 39.832 -3.619 RESID 86 (I): H 7.286 7.286 7.541 -0.255 RESID 87 (D): N 117.833 117.833 122.547 -4.714 RESID 87 (D): HA 4.980 4.980 4.693 0.287 RESID 87 (D): CA 47.642 47.642 54.119 -6.477 RESID 87 (D): CB 39.176 39.176 41.203 -2.027 RESID 87 (D): H 7.973 7.973 7.766 0.207 RESID 88 (P): HA 4.641 4.641 4.426 0.215 RESID 88 (P): CA 60.549 60.549 64.111 -3.562 RESID 88 (P): CB 29.559 29.559 32.386 -2.827 RESID 89 (D): N 120.189 120.189 117.414 2.775 RESID 89 (D): HA 4.686 4.686 4.793 -0.107 RESID 89 (D): CB 39.373 39.373 42.047 -2.675 RESID 89 (D): H 7.960 7.960 8.149 -0.189 RESID 90 (I): N 120.372 120.372 121.605 -1.233 RESID 90 (I): HA 4.555 4.555 4.843 -0.288 RESID 90 (I): CA 60.022 60.022 59.107 0.915 RESID 90 (I): CB 38.198 38.198 40.881 -2.683 RESID 90 (I): H 7.234 7.234 8.232 -0.998 RESID 91 (W): N 122.596 122.596 126.288 -3.692 RESID 91 (W): HA 4.889 4.889 5.028 -0.139 RESID 91 (W): CA 52.667 52.667 55.964 -3.297 RESID 91 (W): CB 28.630 28.630 31.330 -2.700 RESID 91 (W): H 9.295 9.295 8.876 0.419 RESID 92 (V): N 118.958 118.958 122.476 -3.518 RESID 92 (V): HA 5.148 5.148 4.372 0.776 RESID 92 (V): CA 59.397 59.397 61.828 -2.431 RESID 92 (V): CB 31.825 31.825 32.715 -0.890 RESID 92 (V): H 9.040 9.040 8.381 0.659 RESID 93 (V): N 129.129 129.129 128.330 0.799 RESID 93 (V): HA 4.769 4.769 4.673 0.096 RESID 93 (V): CA 57.315 57.315 60.696 -3.381 RESID 93 (V): CB 32.548 32.548 31.827 0.721 RESID 93 (V): H 9.201 9.201 8.799 0.402 RESID 94 (E): N 126.192 126.192 128.573 -2.381 RESID 94 (E): HA 5.412 5.412 4.671 0.741 RESID 94 (E): CA 51.764 51.764 54.896 -3.132 RESID 94 (E): CB 29.584 29.584 31.814 -2.230 RESID 94 (E): H 9.161 9.161 9.045 0.116 RESID 95 (I): N 125.285 125.285 126.557 -1.272 RESID 95 (I): HA 4.771 4.771 4.272 0.499 RESID 95 (I): CA 57.319 57.319 60.950 -3.631 RESID 95 (I): CB 38.475 38.475 39.449 -0.974 RESID 95 (I): H 9.347 9.347 8.188 1.159 RESID 96 (E): N 128.539 128.539 129.289 -0.750 RESID 96 (E): HA 5.155 5.155 4.646 0.509 RESID 96 (E): CA 52.551 52.551 55.715 -3.164 RESID 96 (E): CB 29.061 29.061 31.012 -1.952 RESID 96 (E): H 9.390 9.390 8.370 1.020 RESID 97 (D): N 123.516 123.516 125.278 -1.762 RESID 97 (D): HA 5.319 5.319 5.194 0.125 RESID 97 (D): CA 50.769 50.769 52.702 -1.933 RESID 97 (D): CB 45.837 45.837 44.030 1.807 RESID 97 (D): H 8.582 8.582 8.323 0.259 RESID 98 (R): N 127.597 127.597 120.918 6.679 RESID 98 (R): HA 4.071 4.071 4.211 -0.140 RESID 98 (R): CA 56.486 56.486 59.352 -2.865 RESID 98 (R): CB 27.570 27.570 30.294 -2.724 RESID 98 (R): H 8.914 8.914 8.681 0.233 RESID 99 (D): N 115.196 115.196 117.107 -1.911 RESID 99 (D): HA 4.978 4.978 4.600 0.378 RESID 99 (D): CA 51.008 51.008 53.859 -2.851 RESID 99 (D): CB 39.782 39.782 40.278 -0.496 RESID 99 (D): H 7.379 7.379 8.200 -0.821 RESID 100 (G): N 106.976 106.976 107.995 -1.019 RESID 100 (G): CA 44.633 44.633 45.626 -0.993 RESID 100 (G): H 7.481 7.481 7.380 0.101 RESID 101 (R): N 120.072 120.072 118.702 1.370 RESID 101 (R): HA 3.442 3.442 4.131 -0.689 RESID 101 (R): CA 54.187 54.187 56.899 -2.712 RESID 101 (R): CB 27.859 27.859 31.187 -3.328 RESID 101 (R): H 8.798 8.798 8.175 0.623 RESID 102 (H): N 112.990 112.990 114.490 -1.500 RESID 102 (H): HA 4.353 4.353 4.730 -0.377 RESID 102 (H): CA 51.683 51.683 55.820 -4.137 RESID 102 (H): CB 29.524 29.524 31.599 -2.075 RESID 102 (H): H 5.928 5.928 8.001 -2.073 RESID 103 (F): N 106.623 106.623 116.270 -9.647 RESID 103 (F): HA 3.393 3.393 4.068 -0.675 RESID 103 (F): CA 57.875 57.875 59.092 -1.217 RESID 103 (F): CB 33.351 33.351 37.321 -3.970 RESID 103 (F): H 6.660 6.660 7.334 -0.674 RESID 104 (L): N 123.743 123.743 118.786 4.957 RESID 104 (L): HA 4.248 4.248 4.663 -0.415 RESID 104 (L): CA 52.850 52.850 55.433 -2.583 RESID 104 (L): CB 38.257 38.257 43.041 -4.784 RESID 104 (L): H 10.737 10.737 7.449 3.288 RESID 105 (T): N 113.822 113.822 115.047 -1.225 RESID 105 (T): HA 4.313 4.313 4.546 -0.233 RESID 105 (T): CA 59.658 59.658 61.951 -2.293 RESID 105 (T): CB 66.210 66.210 68.826 -2.616 RESID 105 (T): H 9.213 9.213 8.417 0.796 RESID 106 (E): N 123.871 123.871 120.742 3.129 RESID 106 (E): HA 4.613 4.613 4.733 -0.120 RESID 106 (E): CB 24.135 24.135 31.172 -7.037 RESID 106 (E): H 7.734 7.734 8.343 -0.609 RESID 107 (P): HA 4.264 4.264 4.503 -0.239 RESID 107 (P): CA 61.464 61.464 62.936 -1.472 RESID 107 (P): CB 29.803 29.803 32.323 -2.520 RESID 108 (V): N 120.628 120.628 120.488 0.140 RESID 108 (V): CA 57.808 57.808 61.018 -3.210 RESID 108 (V): CB 32.190 32.190 33.953 -1.763 RESID 108 (V): H 8.137 8.137 8.317 -0.180 RESID 109 (E): N 128.850 128.850 128.335 0.515 RESID 109 (E): HA 4.439 4.439 4.364 0.075 RESID 109 (E): CA 53.908 53.908 57.098 -3.190 RESID 109 (E): CB 28.447 28.447 31.173 -2.726 RESID 109 (E): H 9.095 9.095 8.785 0.310 N HA C CA CB H RESID 3 (L): -0.717 -0.552 ----- -2.447 -2.116 -0.137 RESID 4 (L): -1.468 -0.073 ----- -1.903 -3.558 -0.009 RESID 5 (S): 5.096 0.288 ----- -0.838 -4.272 0.525 RESID 6 (T): 2.492 -0.356 ----- -2.084 -2.709 -0.597 RESID 7 (D): -0.866 0.024 ----- -1.917 -4.075 1.614 RESID 8 (I): 3.472 0.087 ----- -2.830 -1.467 0.625 RESID 9 (W): 5.091 -0.519 ----- -0.679 -1.505 0.894 RESID 10 (V): 0.648 -0.397 ----- -2.728 -1.881 1.550 RESID 11 (A): -0.791 -0.080 ----- -2.854 -2.762 -0.427 RESID 12 (A): -1.555 -0.205 ----- -2.688 -3.447 -0.505 RESID 13 (L): 0.916 -0.489 ----- -2.579 -3.605 -0.816 RESID 14 (I): -1.148 -0.522 ----- -2.056 -1.620 -0.463 RESID 15 (R): -1.889 -0.072 ----- -3.031 -2.398 -0.627 RESID 16 (R): -0.648 -0.279 ----- -1.635 -1.790 -0.242 RESID 17 (A): 1.109 0.404 ----- 7.915 -2.235 0.177 RESID 18 (E): -1.180 -0.130 ----- -2.336 -2.760 0.190 RESID 19 (L): 2.018 -0.060 ----- -2.363 -2.540 0.277 RESID 20 (G): 0.735 ----- ----- -2.261 ----- -0.105 RESID 21 (G): -0.302 ----- ----- -2.211 ----- -0.033 RESID 22 (A): 0.866 0.208 ----- -2.633 -1.661 0.748 RESID 23 (F): -2.802 0.097 ----- -2.658 -1.835 -0.056 RESID 24 (A): -1.125 0.023 ----- -2.959 -0.207 0.960 RESID 25 (T): -0.044 -0.074 ----- -3.340 -2.945 0.639 RESID 26 (V): 2.755 -0.731 ----- -0.208 -4.679 0.348 RESID 27 (A): 1.561 -0.065 ----- -2.175 -3.097 -0.723 RESID 28 (R): 0.094 -0.200 ----- -1.883 -2.742 0.517 RESID 29 (K): 2.392 -0.629 ----- -1.286 -2.785 0.196 RESID 30 (G): ----- ----- ----- -2.395 ----- ----- RESID 31 (D): 0.350 -0.142 ----- -2.091 -2.555 0.355 RESID 32 (A): 4.170 -0.181 ----- -1.373 -2.277 0.296 RESID 33 (R): -0.148 -0.049 ----- -0.819 -4.052 -0.912 RESID 34 (A): -1.357 0.030 ----- -2.569 -2.680 -0.152 RESID 35 (G): -0.522 ----- ----- 0.137 ----- 0.026 RESID 36 (A): -1.547 -0.360 ----- -2.849 -3.064 0.548 RESID 37 (V): -1.057 -0.253 ----- ----- -2.480 -0.524 RESID 38 (L): 3.460 0.410 ----- -2.744 -2.932 0.164 RESID 39 (V): 0.018 0.470 ----- -2.784 0.390 -0.012 RESID 40 (K): 1.952 1.037 ----- -7.566 -2.681 0.540 RESID 41 (A): 6.133 -0.233 ----- 1.564 -5.127 1.540 RESID 42 (V): 8.755 0.001 ----- -1.230 -4.276 1.475 RESID 43 (D): 0.671 -0.162 ----- -4.244 -1.864 0.048 RESID 44 (R): 0.200 -0.160 ----- -1.001 -0.005 -0.374 RESID 45 (R): 1.378 -0.268 ----- -0.133 -3.562 0.289 RESID 46 (E): -2.795 -0.085 ----- -3.285 -1.651 -0.655 RESID 47 (G): -0.409 ----- ----- -1.208 ----- -0.159 RESID 48 (T): -2.514 0.265 ----- -3.939 -0.223 0.085 RESID 49 (A): 0.723 0.594 ----- -3.446 -1.109 0.663 RESID 50 (R): -2.507 -0.045 ----- -2.226 -0.747 -0.503 RESID 51 (L): 0.945 1.014 ----- -4.121 -0.742 -0.077 RESID 52 (F): 1.126 -0.091 ----- -2.274 -0.770 0.990 RESID 53 (S): 0.618 0.065 ----- -3.386 -2.408 0.618 RESID 54 (E): 0.616 -0.947 ----- -2.735 2.122 0.232 RESID 55 (A): 4.641 -0.196 ----- -3.338 -1.046 1.052 RESID 56 (T): -0.759 -0.170 ----- -2.469 -3.246 -0.056 RESID 57 (R): 4.309 -0.311 ----- -2.227 -1.957 0.495 RESID 58 (G): 0.856 ----- ----- -1.617 ----- -0.083 RESID 59 (D): -0.414 0.004 ----- -3.696 -3.381 0.399 RESID 60 (G): -0.165 ----- ----- -2.012 ----- 0.282 RESID 61 (E): 1.333 -0.167 ----- -0.984 -2.745 -0.284 RESID 62 (R): -1.206 0.147 ----- -3.228 -2.446 -0.265 RESID 63 (F): 3.519 0.428 ----- -2.426 -1.583 0.950 RESID 64 (W): -2.152 -0.048 ----- -2.358 0.147 0.589 RESID 65 (M): -2.985 -0.001 ----- -3.505 -3.116 0.198 RESID 66 (Q): -1.087 0.590 ----- -2.863 -0.310 -0.205 RESID 67 (P): ----- -0.317 ----- -2.963 -2.524 ----- RESID 68 (V): -1.615 -0.299 ----- -2.613 -0.958 0.698 RESID 69 (R): -1.341 -0.046 ----- -3.596 -2.517 -0.301 RESID 70 (S): 1.438 -0.011 ----- -2.213 -2.302 0.181 RESID 71 (T): -1.665 0.582 ----- -2.991 -2.285 -0.105 RESID 72 (F): 0.583 0.479 ----- -3.913 -1.551 1.130 RESID 73 (E): 2.822 -0.417 ----- -1.611 6.786 0.322 RESID 74 (P): ----- ----- ----- ----- -2.059 ----- RESID 75 (D): -3.729 -0.232 ----- -1.596 -3.095 -0.610 RESID 76 (L): 0.055 -0.122 ----- -3.667 -4.908 -0.229 RESID 77 (D): 1.421 -0.046 ----- -3.308 -3.293 -0.644 RESID 78 (A): 0.553 0.000 ----- -1.925 -3.156 0.331 RESID 79 (Y): -1.011 -0.141 ----- -2.746 -2.375 -0.677 RESID 80 (A): 2.883 -0.261 ----- -2.754 -2.693 -0.086 RESID 81 (E): 0.313 -0.169 ----- -2.253 -2.632 0.620 RESID 82 (R): 0.358 -0.204 ----- -2.277 -5.001 -0.731 RESID 83 (A): 0.778 -0.225 ----- -2.657 -2.490 0.225 RESID 84 (A): 0.662 -0.017 ----- -3.712 -2.984 -0.064 RESID 85 (R): 0.344 -0.331 ----- -1.938 -3.226 -0.028 RESID 86 (I): -0.096 -0.402 ----- -1.115 -3.619 -0.255 RESID 87 (D): -4.714 0.287 ----- -6.477 -2.027 0.207 RESID 88 (P): ----- 0.215 ----- -3.562 -2.827 ----- RESID 89 (D): 2.775 -0.107 ----- ----- -2.675 -0.189 RESID 90 (I): -1.233 -0.288 ----- 0.915 -2.683 -0.998 RESID 91 (W): -3.692 -0.139 ----- -3.297 -2.700 0.419 RESID 92 (V): -3.518 0.776 ----- -2.431 -0.890 0.659 RESID 93 (V): 0.799 0.096 ----- -3.381 0.721 0.402 RESID 94 (E): -2.381 0.741 ----- -3.132 -2.230 0.116 RESID 95 (I): -1.272 0.499 ----- -3.631 -0.974 1.159 RESID 96 (E): -0.750 0.509 ----- -3.164 -1.952 1.020 RESID 97 (D): -1.762 0.125 ----- -1.933 1.807 0.259 RESID 98 (R): 6.679 -0.140 ----- -2.865 -2.724 0.233 RESID 99 (D): -1.911 0.378 ----- -2.851 -0.496 -0.821 RESID 100 (G): -1.019 ----- ----- -0.993 ----- 0.101 RESID 101 (R): 1.370 -0.689 ----- -2.712 -3.328 0.623 RESID 102 (H): -1.500 -0.377 ----- -4.137 -2.075 -2.073 RESID 103 (F): -9.647 -0.675 ----- -1.217 -3.970 -0.674 RESID 104 (L): 4.957 -0.415 ----- -2.583 -4.784 3.288 RESID 105 (T): -1.225 -0.233 ----- -2.293 -2.616 0.796 RESID 106 (E): 3.129 -0.120 ----- ----- -7.037 -0.609 RESID 107 (P): ----- -0.239 ----- -1.472 -2.520 ----- RESID 108 (V): 0.140 ----- ----- -3.210 -1.763 -0.180 RESID 109 (E): 0.515 0.075 ----- -3.190 -2.726 0.310 DATA CS_STAT_INFO N RMS: 2.551 ppm Count: 102 Average Difference: -0.268 +/- 2.550 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 98 Average Difference: 0.056 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.838 ppm Count: 104 Average Difference: 2.359 +/- 1.586 ppm DATA CS_STAT_INFO CB RMS: 2.838 ppm Count: 100 Average Difference: 2.288 +/- 1.687 ppm DATA CS_STAT_INFO HN RMS: 0.704 ppm Count: 102 Average Difference: -0.156 +/- 0.690 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.380 4.380 5.174 -0.794 RESID 2 (M): CA 52.819 52.819 54.742 -1.923 RESID 2 (M): CB 30.830 30.830 35.226 -4.396 RESID 3 (L): N 123.960 123.960 123.803 0.157 RESID 3 (L): HA 4.290 4.290 4.767 -0.477 RESID 3 (L): CA 52.670 52.670 54.844 -2.174 RESID 3 (L): CB 39.928 39.928 42.455 -2.527 RESID 3 (L): H 8.399 8.399 8.579 -0.180 RESID 4 (L): N 123.372 123.372 122.206 1.166 RESID 4 (L): HA 4.457 4.457 4.504 -0.047 RESID 4 (L): CA 51.647 51.647 55.018 -3.371 RESID 4 (L): CB 41.002 41.002 43.364 -2.362 RESID 4 (L): H 8.134 8.134 8.324 -0.190 RESID 5 (S): N 117.439 117.439 111.987 5.452 RESID 5 (S): HA 4.628 4.628 4.253 0.375 RESID 5 (S): CA 56.192 56.192 56.624 -0.432 RESID 5 (S): CB 61.291 61.291 65.530 -4.239 RESID 5 (S): H 8.075 8.075 7.261 0.814 RESID 6 (T): N 121.297 121.297 119.393 1.904 RESID 6 (T): HA 3.713 3.713 3.878 -0.165 RESID 6 (T): CA 64.981 64.981 66.944 -1.963 RESID 6 (T): CB 65.860 65.860 68.412 -2.552 RESID 6 (T): H 7.681 7.681 8.361 -0.680 RESID 7 (D): N 119.550 119.550 120.440 -0.890 RESID 7 (D): HA 3.742 3.742 3.619 0.123 RESID 7 (D): CA 54.997 54.997 56.908 -1.911 RESID 7 (D): CB 36.792 36.792 39.888 -3.095 RESID 7 (D): H 9.044 9.044 7.739 1.305 RESID 8 (I): N 123.495 123.495 120.376 3.119 RESID 8 (I): HA 3.721 3.721 3.643 0.078 RESID 8 (I): CA 60.975 60.975 63.560 -2.585 RESID 8 (I): CB 35.127 35.127 36.332 -1.205 RESID 8 (I): H 7.749 7.749 7.684 0.065 RESID 9 (W): N 124.446 124.446 119.492 4.954 RESID 9 (W): HA 3.844 3.844 4.380 -0.536 RESID 9 (W): CA 60.136 60.136 59.824 0.312 RESID 9 (W): CB 26.975 26.975 28.493 -1.518 RESID 9 (W): H 8.232 8.232 7.397 0.835 RESID 10 (V): N 121.207 121.207 119.551 1.656 RESID 10 (V): HA 3.165 3.165 3.577 -0.412 RESID 10 (V): CA 64.235 64.235 66.256 -2.021 RESID 10 (V): CB 29.016 29.016 30.606 -1.590 RESID 10 (V): H 9.240 9.240 7.685 1.555 RESID 11 (A): N 120.679 120.679 122.523 -1.844 RESID 11 (A): HA 3.849 3.849 3.939 -0.090 RESID 11 (A): CA 52.479 52.479 55.474 -2.995 RESID 11 (A): CB 15.145 15.145 18.017 -2.872 RESID 11 (A): H 7.718 7.718 8.347 -0.629 RESID 12 (A): N 120.217 120.217 121.213 -0.996 RESID 12 (A): HA 3.905 3.905 4.069 -0.164 RESID 12 (A): CA 51.996 51.996 54.868 -2.872 RESID 12 (A): CB 14.939 14.939 18.407 -3.469 RESID 12 (A): H 7.642 7.642 7.505 0.137 RESID 13 (L): N 122.821 122.821 120.476 2.345 RESID 13 (L): HA 3.545 3.545 4.050 -0.505 RESID 13 (L): CA 55.541 55.541 57.952 -2.411 RESID 13 (L): CB 38.449 38.449 41.961 -3.512 RESID 13 (L): H 7.320 7.320 8.156 -0.836 RESID 14 (I): N 117.258 117.258 118.991 -1.733 RESID 14 (I): HA 3.052 3.052 3.530 -0.478 RESID 14 (I): CA 62.205 62.205 64.572 -2.367 RESID 14 (I): CB 34.777 34.777 36.647 -1.870 RESID 14 (I): H 8.105 8.105 8.030 0.075 RESID 15 (R): N 117.921 117.921 118.932 -1.011 RESID 15 (R): HA 3.960 3.960 3.915 0.045 RESID 15 (R): CA 56.068 56.068 59.647 -3.579 RESID 15 (R): CB 27.302 27.302 29.762 -2.460 RESID 15 (R): H 7.574 7.574 7.790 -0.216 RESID 16 (R): N 118.635 118.635 119.430 -0.795 RESID 16 (R): HA 3.701 3.701 3.932 -0.231 RESID 16 (R): CA 57.654 57.654 59.132 -1.478 RESID 16 (R): CB 28.131 28.131 29.846 -1.715 RESID 16 (R): H 7.832 7.832 8.453 -0.621 RESID 17 (A): N 122.335 122.335 120.609 1.726 RESID 17 (A): HA 3.052 3.052 1.951 1.101 RESID 17 (A): CA 62.360 62.360 53.726 8.634 RESID 17 (A): CB 15.553 15.553 17.555 -2.002 RESID 17 (A): H 7.856 7.856 7.502 0.354 RESID 18 (E): N 118.223 118.223 119.052 -0.829 RESID 18 (E): HA 3.991 3.991 3.911 0.080 RESID 18 (E): CA 56.489 56.489 58.442 -1.953 RESID 18 (E): CB 26.786 26.786 29.425 -2.639 RESID 18 (E): H 8.303 8.303 7.782 0.521 RESID 19 (L): N 122.454 122.454 119.632 2.822 RESID 19 (L): HA 4.004 4.004 4.122 -0.118 RESID 19 (L): CA 54.857 54.857 57.124 -2.267 RESID 19 (L): CB 39.115 39.115 41.896 -2.781 RESID 19 (L): H 8.402 8.402 8.258 0.144 RESID 20 (G): N 105.446 105.446 104.253 1.193 RESID 20 (G): CA 42.743 42.743 44.675 -1.932 RESID 20 (G): H 7.468 7.468 7.457 0.011 RESID 21 (G): N 107.714 107.714 109.403 -1.689 RESID 21 (G): CA 42.627 42.627 45.085 -2.458 RESID 21 (G): H 7.754 7.754 7.535 0.219 RESID 22 (A): N 123.725 123.725 124.393 -0.668 RESID 22 (A): HA 4.664 4.664 4.547 0.117 RESID 22 (A): CA 48.238 48.238 50.893 -2.655 RESID 22 (A): CB 19.283 19.283 21.629 -2.346 RESID 22 (A): H 8.012 8.012 7.446 0.566 RESID 23 (F): N 117.564 117.564 121.512 -3.948 RESID 23 (F): HA 4.839 4.839 4.817 0.022 RESID 23 (F): CA 53.762 53.762 57.009 -3.247 RESID 23 (F): CB 38.656 38.656 41.215 -2.559 RESID 23 (F): H 8.128 8.128 8.137 -0.009 RESID 24 (A): N 128.638 128.638 129.321 -0.683 RESID 24 (A): HA 5.452 5.452 5.587 -0.135 RESID 24 (A): CA 47.511 47.511 50.455 -2.944 RESID 24 (A): CB 21.378 21.378 21.880 -0.502 RESID 24 (A): H 8.542 8.542 8.102 0.440 RESID 25 (T): N 115.207 115.207 114.074 1.133 RESID 25 (T): HA 4.394 4.394 4.498 -0.104 RESID 25 (T): CA 57.830 57.830 61.703 -3.873 RESID 25 (T): CB 69.095 69.095 71.330 -2.235 RESID 25 (T): H 9.003 9.003 8.286 0.717 RESID 26 (V): N 125.712 125.712 124.171 1.541 RESID 26 (V): HA 4.182 4.182 4.728 -0.546 RESID 26 (V): CA 60.486 60.486 61.257 -0.771 RESID 26 (V): CB 28.548 28.548 33.265 -4.717 RESID 26 (V): H 8.739 8.739 8.493 0.246 RESID 27 (A): N 134.206 134.206 131.541 2.665 RESID 27 (A): HA 4.245 4.245 4.619 -0.374 RESID 27 (A): CA 50.742 50.742 51.988 -1.246 RESID 27 (A): CB 16.531 16.531 20.223 -3.692 RESID 27 (A): H 8.412 8.412 9.249 -0.837 RESID 28 (R): N 117.751 117.751 118.702 -0.951 RESID 28 (R): HA 4.208 4.208 4.502 -0.294 RESID 28 (R): CA 53.658 53.658 55.293 -1.635 RESID 28 (R): CB 31.000 31.000 33.886 -2.886 RESID 28 (R): H 8.090 8.090 7.636 0.454 RESID 29 (K): N 128.417 128.417 121.749 6.668 RESID 29 (K): HA 3.109 3.109 3.664 -0.555 RESID 29 (K): CA 52.792 52.792 54.847 -2.055 RESID 29 (K): CB 30.289 30.289 32.781 -2.492 RESID 29 (K): H 8.536 8.536 8.340 0.196 RESID 30 (G): CA 40.858 40.858 43.908 -3.050 RESID 31 (D): N 120.477 120.477 119.497 0.980 RESID 31 (D): HA 4.504 4.504 4.541 -0.037 RESID 31 (D): CA 52.637 52.637 55.241 -2.604 RESID 31 (D): CB 40.350 40.350 42.495 -2.145 RESID 31 (D): H 8.445 8.445 8.027 0.418 RESID 32 (A): N 133.865 133.865 130.668 3.197 RESID 32 (A): HA 4.369 4.369 4.466 -0.097 RESID 32 (A): CA 53.287 53.287 55.026 -1.738 RESID 32 (A): CB 17.055 17.055 19.218 -2.163 RESID 32 (A): H 9.236 9.236 9.048 0.188 RESID 33 (R): N 113.991 113.991 114.696 -0.705 RESID 33 (R): HA 4.414 4.414 4.399 0.016 RESID 33 (R): CA 55.785 55.785 57.157 -1.372 RESID 33 (R): CB 28.183 28.183 32.229 -4.046 RESID 33 (R): H 7.913 7.913 8.448 -0.535 RESID 34 (A): N 120.593 120.593 121.745 -1.152 RESID 34 (A): HA 4.674 4.674 4.628 0.046 RESID 34 (A): CA 48.536 48.536 51.185 -2.649 RESID 34 (A): CB 17.814 17.814 20.027 -2.213 RESID 34 (A): H 8.306 8.306 8.116 0.190 RESID 35 (G): N 107.349 107.349 107.487 -0.138 RESID 35 (G): CA 44.450 44.450 43.982 0.468 RESID 35 (G): H 7.715 7.715 7.615 0.100 RESID 36 (A): N 127.073 127.073 126.778 0.295 RESID 36 (A): HA 4.358 4.358 4.913 -0.555 RESID 36 (A): CA 49.141 49.141 51.490 -2.349 RESID 36 (A): CB 16.967 16.967 20.593 -3.626 RESID 36 (A): H 8.935 8.935 8.336 0.599 RESID 37 (V): N 116.903 116.903 116.982 -0.079 RESID 37 (V): HA 4.749 4.749 5.070 -0.321 RESID 37 (V): CB 33.582 33.582 35.608 -2.026 RESID 37 (V): H 7.830 7.830 9.139 -1.309 RESID 38 (L): N 126.366 126.366 123.920 2.446 RESID 38 (L): HA 5.531 5.531 5.174 0.357 RESID 38 (L): CA 50.875 50.875 53.573 -2.698 RESID 38 (L): CB 41.970 41.970 45.987 -4.017 RESID 38 (L): H 8.926 8.926 8.693 0.233 RESID 39 (V): N 121.843 121.843 120.526 1.317 RESID 39 (V): HA 4.879 4.879 4.550 0.329 RESID 39 (V): CA 58.343 58.343 61.050 -2.707 RESID 39 (V): CB 32.192 32.192 34.657 -2.465 RESID 39 (V): H 8.819 8.819 8.953 -0.134 RESID 40 (K): N 129.592 129.592 127.314 2.278 RESID 40 (K): HA 5.279 5.279 5.039 0.240 RESID 40 (K): CA 47.991 47.991 54.480 -6.489 RESID 40 (K): CB 31.682 31.682 36.893 -5.211 RESID 40 (K): H 9.438 9.438 8.762 0.676 RESID 41 (A): N 131.659 131.659 127.251 4.408 RESID 41 (A): HA 5.249 5.249 5.336 -0.087 RESID 41 (A): CA 51.816 51.816 50.823 0.993 RESID 41 (A): CB 17.645 17.645 22.978 -5.333 RESID 41 (A): H 9.349 9.349 8.793 0.556 RESID 42 (V): N 127.668 127.668 123.488 4.180 RESID 42 (V): HA 4.269 4.269 4.459 -0.190 RESID 42 (V): CA 59.621 59.621 61.694 -2.073 RESID 42 (V): CB 31.878 31.878 34.940 -3.062 RESID 42 (V): H 9.517 9.517 8.819 0.698 RESID 43 (D): N 127.524 127.524 127.707 -0.183 RESID 43 (D): HA 4.886 4.886 5.117 -0.231 RESID 43 (D): CA 49.630 49.630 53.969 -4.339 RESID 43 (D): CB 38.527 38.527 42.689 -4.162 RESID 43 (D): H 8.821 8.821 8.878 -0.057 RESID 44 (R): N 123.676 123.676 125.976 -2.300 RESID 44 (R): HA 4.095 4.095 4.439 -0.344 RESID 44 (R): CA 54.671 54.671 55.429 -0.758 RESID 44 (R): CB 28.094 28.094 30.556 -2.462 RESID 44 (R): H 8.435 8.435 8.912 -0.477 RESID 45 (R): N 120.486 120.486 119.563 0.923 RESID 45 (R): HA 4.131 4.131 4.459 -0.328 RESID 45 (R): CA 56.607 56.607 57.510 -0.903 RESID 45 (R): CB 28.064 28.064 31.457 -3.393 RESID 45 (R): H 8.551 8.551 9.070 -0.519 RESID 46 (E): N 116.189 116.189 118.842 -2.653 RESID 46 (E): HA 4.253 4.253 4.204 0.049 RESID 46 (E): CA 53.438 53.438 57.204 -3.766 RESID 46 (E): CB 28.616 28.616 30.046 -1.430 RESID 46 (E): H 7.918 7.918 8.754 -0.836 RESID 47 (G): N 108.218 108.218 108.028 0.190 RESID 47 (G): CA 43.970 43.970 45.381 -1.411 RESID 47 (G): H 8.159 8.159 8.095 0.064 RESID 48 (T): N 109.683 109.683 109.741 -0.058 RESID 48 (T): HA 4.639 4.639 4.381 0.258 RESID 48 (T): CA 57.215 57.215 60.276 -3.062 RESID 48 (T): CB 69.275 69.275 70.480 -1.205 RESID 48 (T): H 7.485 7.485 7.162 0.323 RESID 49 (A): N 122.571 122.571 123.011 -0.440 RESID 49 (A): HA 5.156 5.156 5.105 0.051 RESID 49 (A): CA 48.011 48.011 51.319 -3.308 RESID 49 (A): CB 21.004 21.004 22.136 -1.132 RESID 49 (A): H 8.530 8.530 8.480 0.050 RESID 50 (R): N 115.654 115.654 119.294 -3.640 RESID 50 (R): HA 4.640 4.640 4.640 0.000 RESID 50 (R): CA 51.506 51.506 54.714 -3.208 RESID 50 (R): CB 33.832 33.832 34.813 -0.981 RESID 50 (R): H 8.168 8.168 8.746 -0.578 RESID 51 (L): N 122.400 122.400 120.602 1.798 RESID 51 (L): HA 5.274 5.274 4.737 0.537 RESID 51 (L): CA 50.376 50.376 54.087 -3.711 RESID 51 (L): CB 44.159 44.159 45.930 -1.771 RESID 51 (L): H 8.213 8.213 8.327 -0.114 RESID 52 (F): N 124.579 124.579 123.371 1.208 RESID 52 (F): HA 5.550 5.550 5.595 -0.045 RESID 52 (F): CA 53.674 53.674 56.026 -2.352 RESID 52 (F): CB 40.619 40.619 42.706 -2.087 RESID 52 (F): H 9.546 9.546 9.300 0.246 RESID 53 (S): N 115.953 115.953 117.178 -1.225 RESID 53 (S): HA 5.267 5.267 5.261 0.006 RESID 53 (S): CA 53.513 53.513 57.278 -3.765 RESID 53 (S): CB 64.255 64.255 66.570 -2.316 RESID 53 (S): H 9.727 9.727 9.248 0.479 RESID 54 (E): N 124.987 124.987 123.334 1.653 RESID 54 (E): HA 3.608 3.608 4.185 -0.577 RESID 54 (E): CA 53.317 53.317 56.176 -2.859 RESID 54 (E): CB 32.677 32.677 30.433 2.244 RESID 54 (E): H 8.431 8.431 8.350 0.081 RESID 55 (A): N 127.789 127.789 126.483 1.306 RESID 55 (A): HA 4.260 4.260 4.603 -0.343 RESID 55 (A): CA 48.005 48.005 51.204 -3.199 RESID 55 (A): CB 19.682 19.682 21.370 -1.688 RESID 55 (A): H 8.430 8.430 7.432 0.998 RESID 56 (T): N 111.341 111.341 112.282 -0.941 RESID 56 (T): HA 5.038 5.038 5.245 -0.207 RESID 56 (T): CA 58.078 58.078 60.407 -2.329 RESID 56 (T): CB 68.505 68.505 72.092 -3.587 RESID 56 (T): H 7.923 7.923 8.063 -0.140 RESID 57 (R): N 124.295 124.295 122.512 1.783 RESID 57 (R): HA 4.587 4.587 4.704 -0.117 RESID 57 (R): CA 52.325 52.325 55.657 -3.332 RESID 57 (R): CB 29.667 29.667 30.587 -0.920 RESID 57 (R): H 9.054 9.054 8.786 0.268 RESID 58 (G): N 109.220 109.220 108.187 1.033 RESID 58 (G): CA 44.596 44.596 46.480 -1.883 RESID 58 (G): H 8.706 8.706 8.790 -0.084 RESID 59 (D): N 120.555 120.555 120.464 0.091 RESID 59 (D): HA 4.586 4.586 4.563 0.023 RESID 59 (D): CA 50.369 50.369 53.290 -2.921 RESID 59 (D): CB 37.397 37.397 40.424 -3.027 RESID 59 (D): H 8.194 8.194 8.012 0.182 RESID 60 (G): N 107.833 107.833 108.171 -0.338 RESID 60 (G): CA 42.913 42.913 45.371 -2.458 RESID 60 (G): H 7.999 7.999 7.716 0.283 RESID 61 (E): N 121.205 121.205 119.364 1.841 RESID 61 (E): HA 4.186 4.186 4.391 -0.205 RESID 61 (E): CA 53.994 53.994 54.799 -0.805 RESID 61 (E): CB 27.931 27.931 30.848 -2.917 RESID 61 (E): H 7.910 7.910 8.204 -0.294 RESID 62 (R): N 125.261 125.261 128.293 -3.032 RESID 62 (R): HA 4.812 4.812 4.481 0.331 RESID 62 (R): CA 52.887 52.887 56.650 -3.763 RESID 62 (R): CB 28.918 28.918 31.218 -2.300 RESID 62 (R): H 8.219 8.219 8.508 -0.289 RESID 63 (F): N 120.777 120.777 119.018 1.759 RESID 63 (F): HA 4.879 4.879 4.767 0.112 RESID 63 (F): CA 52.800 52.800 54.952 -2.151 RESID 63 (F): CB 39.163 39.163 40.525 -1.362 RESID 63 (F): H 8.431 8.431 7.321 1.110 RESID 64 (W): N 119.550 119.550 122.116 -2.566 RESID 64 (W): HA 5.026 5.026 5.134 -0.108 RESID 64 (W): CA 53.189 53.189 55.613 -2.424 RESID 64 (W): CB 29.883 29.883 29.702 0.181 RESID 64 (W): H 8.914 8.914 8.282 0.632 RESID 65 (M): N 118.324 118.324 120.327 -2.003 RESID 65 (M): HA 5.156 5.156 5.183 -0.027 RESID 65 (M): CA 50.438 50.438 54.739 -4.301 RESID 65 (M): CB 32.296 32.296 34.374 -2.078 RESID 65 (M): H 9.282 9.282 9.094 0.188 RESID 66 (Q): N 119.469 119.469 119.183 0.286 RESID 66 (Q): HA 5.514 5.514 4.761 0.753 RESID 66 (Q): CA 49.965 49.965 52.714 -2.749 RESID 66 (Q): CB 28.500 28.500 28.570 -0.070 RESID 66 (Q): H 8.785 8.785 8.907 -0.122 RESID 67 (P): HA 4.121 4.121 4.306 -0.185 RESID 67 (P): CA 60.866 60.866 63.753 -2.887 RESID 67 (P): CB 30.037 30.037 32.114 -2.077 RESID 68 (V): N 119.433 119.433 120.823 -1.390 RESID 68 (V): HA 3.959 3.959 3.982 -0.023 RESID 68 (V): CA 57.834 57.834 62.119 -4.285 RESID 68 (V): CB 31.032 31.032 31.309 -0.277 RESID 68 (V): H 8.464 8.464 7.646 0.818 RESID 69 (R): N 127.119 127.119 129.310 -2.191 RESID 69 (R): HA 4.336 4.336 4.261 0.075 RESID 69 (R): CA 51.812 51.812 55.990 -4.178 RESID 69 (R): CB 25.923 25.923 28.123 -2.200 RESID 69 (R): H 8.519 8.519 8.644 -0.125 RESID 70 (S): N 115.574 115.574 113.936 1.638 RESID 70 (S): HA 4.598 4.598 4.657 -0.059 RESID 70 (S): CA 54.127 54.127 56.669 -2.542 RESID 70 (S): CB 62.189 62.189 64.222 -2.033 RESID 70 (S): H 7.955 7.955 7.928 0.027 RESID 71 (T): N 114.592 114.592 112.259 2.333 RESID 71 (T): HA 5.244 5.244 4.582 0.662 RESID 71 (T): CA 58.147 58.147 61.342 -3.195 RESID 71 (T): CB 66.895 66.895 69.551 -2.656 RESID 71 (T): H 8.285 8.285 8.232 0.053 RESID 72 (F): N 125.101 125.101 124.759 0.342 RESID 72 (F): HA 4.941 4.941 4.340 0.601 RESID 72 (F): CA 53.135 53.135 58.166 -5.031 RESID 72 (F): CB 36.931 36.931 39.405 -2.474 RESID 72 (F): H 8.649 8.649 7.483 1.166 RESID 73 (E): N 129.014 129.014 125.882 3.132 RESID 73 (E): HA 3.551 3.551 4.040 -0.489 RESID 73 (E): CA 59.415 59.415 61.764 -2.349 RESID 73 (E): CB 33.892 33.892 28.184 5.708 RESID 73 (E): H 9.018 9.018 9.211 -0.193 RESID 74 (P): CB 29.097 29.097 31.206 -2.109 RESID 75 (D): N 116.246 116.246 120.638 -4.392 RESID 75 (D): HA 4.450 4.450 4.559 -0.109 RESID 75 (D): CA 54.550 54.550 56.776 -2.226 RESID 75 (D): CB 37.741 37.741 40.771 -3.030 RESID 75 (D): H 7.493 7.493 7.861 -0.368 RESID 76 (L): N 121.503 121.503 120.525 0.978 RESID 76 (L): HA 3.986 3.986 4.011 -0.025 RESID 76 (L): CA 54.244 54.244 58.184 -3.940 RESID 76 (L): CB 37.239 37.239 42.046 -4.807 RESID 76 (L): H 7.651 7.651 8.283 -0.632 RESID 77 (D): N 120.554 120.554 118.816 1.738 RESID 77 (D): HA 4.291 4.291 4.359 -0.068 RESID 77 (D): CA 54.695 54.695 57.244 -2.549 RESID 77 (D): CB 37.194 37.194 40.793 -3.599 RESID 77 (D): H 8.117 8.117 8.358 -0.241 RESID 78 (A): N 121.953 121.953 121.562 0.391 RESID 78 (A): HA 4.143 4.143 4.063 0.080 RESID 78 (A): CA 52.370 52.370 54.652 -2.282 RESID 78 (A): CB 15.399 15.399 18.201 -2.802 RESID 78 (A): H 7.904 7.904 7.565 0.339 RESID 79 (Y): N 119.746 119.746 120.319 -0.573 RESID 79 (Y): HA 3.889 3.889 4.054 -0.165 RESID 79 (Y): CA 59.385 59.385 61.817 -2.432 RESID 79 (Y): CB 35.811 35.811 38.259 -2.448 RESID 79 (Y): H 7.422 7.422 8.283 -0.861 RESID 80 (A): N 122.107 122.107 120.268 1.839 RESID 80 (A): HA 3.770 3.770 3.925 -0.155 RESID 80 (A): CA 52.530 52.530 55.166 -2.636 RESID 80 (A): CB 15.378 15.378 18.077 -2.699 RESID 80 (A): H 8.376 8.376 7.941 0.435 RESID 81 (E): N 118.620 118.620 118.013 0.607 RESID 81 (E): HA 3.844 3.844 4.009 -0.165 RESID 81 (E): CA 56.713 56.713 59.005 -2.292 RESID 81 (E): CB 26.879 26.879 29.556 -2.677 RESID 81 (E): H 8.149 8.149 7.475 0.674 RESID 82 (R): N 120.032 120.032 118.728 1.304 RESID 82 (R): HA 3.748 3.748 4.048 -0.300 RESID 82 (R): CA 56.787 56.787 58.377 -1.590 RESID 82 (R): CB 25.153 25.153 30.490 -5.337 RESID 82 (R): H 7.535 7.535 7.852 -0.317 RESID 83 (A): N 122.089 122.089 121.106 0.983 RESID 83 (A): HA 3.708 3.708 3.930 -0.222 RESID 83 (A): CA 52.325 52.325 54.608 -2.283 RESID 83 (A): CB 15.669 15.669 18.571 -2.902 RESID 83 (A): H 8.467 8.467 8.056 0.411 RESID 84 (A): N 118.529 118.529 116.944 1.585 RESID 84 (A): HA 4.242 4.242 4.266 -0.024 RESID 84 (A): CA 49.989 49.989 52.357 -2.368 RESID 84 (A): CB 15.181 15.181 17.565 -2.384 RESID 84 (A): H 7.517 7.517 7.499 0.018 RESID 85 (R): N 117.478 117.478 117.368 0.110 RESID 85 (R): HA 3.987 3.987 4.385 -0.398 RESID 85 (R): CA 55.691 55.691 56.695 -1.004 RESID 85 (R): CB 27.586 27.586 32.202 -4.615 RESID 85 (R): H 7.278 7.278 7.890 -0.612 RESID 86 (I): N 118.079 118.079 118.885 -0.806 RESID 86 (I): HA 3.747 3.747 4.206 -0.459 RESID 86 (I): CA 60.531 60.531 61.498 -0.967 RESID 86 (I): CB 36.213 36.213 39.560 -3.347 RESID 86 (I): H 7.286 7.286 7.557 -0.271 RESID 87 (D): N 117.833 117.833 122.291 -4.458 RESID 87 (D): HA 4.980 4.980 4.816 0.164 RESID 87 (D): CA 47.642 47.642 53.573 -5.931 RESID 87 (D): CB 39.176 39.176 41.456 -2.280 RESID 87 (D): H 7.973 7.973 7.763 0.210 RESID 88 (P): HA 4.641 4.641 4.386 0.255 RESID 88 (P): CA 60.549 60.549 64.216 -3.667 RESID 88 (P): CB 29.559 29.559 32.283 -2.724 RESID 89 (D): N 120.189 120.189 118.506 1.683 RESID 89 (D): HA 4.686 4.686 4.776 -0.090 RESID 89 (D): CB 39.373 39.373 40.971 -1.598 RESID 89 (D): H 7.960 7.960 8.384 -0.424 RESID 90 (I): N 120.372 120.372 121.370 -0.998 RESID 90 (I): HA 4.555 4.555 4.551 0.004 RESID 90 (I): CA 60.022 60.022 60.479 -0.457 RESID 90 (I): CB 38.198 38.198 39.835 -1.637 RESID 90 (I): H 7.234 7.234 8.328 -1.094 RESID 91 (W): N 122.596 122.596 126.768 -4.172 RESID 91 (W): HA 4.889 4.889 4.847 0.042 RESID 91 (W): CA 52.667 52.667 56.795 -4.128 RESID 91 (W): CB 28.630 28.630 31.283 -2.653 RESID 91 (W): H 9.295 9.295 9.048 0.247 RESID 92 (V): N 118.958 118.958 121.822 -2.864 RESID 92 (V): HA 5.148 5.148 4.370 0.778 RESID 92 (V): CA 59.397 59.397 61.500 -2.103 RESID 92 (V): CB 31.825 31.825 34.526 -2.701 RESID 92 (V): H 9.040 9.040 8.463 0.577 RESID 93 (V): N 129.129 129.129 126.529 2.600 RESID 93 (V): HA 4.769 4.769 4.840 -0.071 RESID 93 (V): CA 57.315 57.315 61.534 -4.219 RESID 93 (V): CB 32.548 32.548 35.623 -3.075 RESID 93 (V): H 9.201 9.201 8.295 0.906 RESID 94 (E): N 126.192 126.192 127.252 -1.060 RESID 94 (E): HA 5.412 5.412 4.852 0.560 RESID 94 (E): CA 51.764 51.764 54.758 -2.994 RESID 94 (E): CB 29.584 29.584 32.210 -2.626 RESID 94 (E): H 9.161 9.161 8.706 0.455 RESID 95 (I): N 125.285 125.285 126.445 -1.160 RESID 95 (I): HA 4.771 4.771 4.692 0.079 RESID 95 (I): CA 57.319 57.319 58.949 -1.630 RESID 95 (I): CB 38.475 38.475 37.536 0.939 RESID 95 (I): H 9.347 9.347 8.462 0.885 RESID 96 (E): N 128.539 128.539 128.142 0.397 RESID 96 (E): HA 5.155 5.155 4.799 0.356 RESID 96 (E): CA 52.551 52.551 57.199 -4.648 RESID 96 (E): CB 29.061 29.061 31.039 -1.978 RESID 96 (E): H 9.390 9.390 8.808 0.582 RESID 97 (D): N 123.516 123.516 123.219 0.297 RESID 97 (D): HA 5.319 5.319 5.093 0.226 RESID 97 (D): CA 50.769 50.769 52.358 -1.589 RESID 97 (D): CB 45.837 45.837 44.487 1.350 RESID 97 (D): H 8.582 8.582 8.725 -0.143 RESID 98 (R): N 127.597 127.597 118.357 9.240 RESID 98 (R): HA 4.071 4.071 4.305 -0.234 RESID 98 (R): CA 56.486 56.486 57.453 -0.967 RESID 98 (R): CB 27.570 27.570 31.108 -3.538 RESID 98 (R): H 8.914 8.914 8.676 0.238 RESID 99 (D): N 115.196 115.196 119.404 -4.208 RESID 99 (D): HA 4.978 4.978 4.816 0.162 RESID 99 (D): CA 51.008 51.008 52.901 -1.893 RESID 99 (D): CB 39.782 39.782 41.533 -1.751 RESID 99 (D): H 7.379 7.379 8.343 -0.964 RESID 100 (G): N 106.976 106.976 108.704 -1.728 RESID 100 (G): CA 44.633 44.633 46.173 -1.540 RESID 100 (G): H 7.481 7.481 8.165 -0.684 RESID 101 (R): N 120.072 120.072 118.468 1.604 RESID 101 (R): HA 3.442 3.442 3.912 -0.470 RESID 101 (R): CA 54.187 54.187 56.591 -2.404 RESID 101 (R): CB 27.859 27.859 31.044 -3.184 RESID 101 (R): H 8.798 8.798 7.938 0.860 RESID 102 (H): N 112.990 112.990 114.511 -1.521 RESID 102 (H): HA 4.353 4.353 4.735 -0.382 RESID 102 (H): CA 51.683 51.683 55.694 -4.011 RESID 102 (H): CB 29.524 29.524 30.880 -1.356 RESID 102 (H): H 5.928 5.928 7.860 -1.932 RESID 103 (F): N 106.623 106.623 116.600 -9.977 RESID 103 (F): HA 3.393 3.393 3.981 -0.588 RESID 103 (F): CA 57.875 57.875 59.511 -1.636 RESID 103 (F): CB 33.351 33.351 37.119 -3.768 RESID 103 (F): H 6.660 6.660 7.544 -0.884 RESID 104 (L): N 123.743 123.743 118.901 4.842 RESID 104 (L): HA 4.248 4.248 4.308 -0.060 RESID 104 (L): CA 52.850 52.850 55.301 -2.451 RESID 104 (L): CB 38.257 38.257 41.997 -3.740 RESID 104 (L): H 10.737 10.737 7.623 3.114 RESID 105 (T): N 113.822 113.822 115.396 -1.574 RESID 105 (T): HA 4.313 4.313 4.363 -0.050 RESID 105 (T): CA 59.658 59.658 63.192 -3.534 RESID 105 (T): CB 66.210 66.210 69.377 -3.167 RESID 105 (T): H 9.213 9.213 8.487 0.726 RESID 106 (E): N 123.871 123.871 120.453 3.418 RESID 106 (E): HA 4.613 4.613 4.647 -0.034 RESID 106 (E): CB 24.135 24.135 30.464 -6.329 RESID 106 (E): H 7.734 7.734 7.903 -0.169 RESID 107 (P): HA 4.264 4.264 4.567 -0.303 RESID 107 (P): CA 61.464 61.464 62.990 -1.526 RESID 107 (P): CB 29.803 29.803 32.529 -2.725 RESID 108 (V): N 120.628 120.628 117.630 2.998 RESID 108 (V): CA 57.808 57.808 60.977 -3.169 RESID 108 (V): CB 32.190 32.190 35.850 -3.660 RESID 108 (V): H 8.137 8.137 8.349 -0.212 RESID 109 (E): N 128.850 128.850 124.097 4.753 RESID 109 (E): HA 4.439 4.439 4.807 -0.368 RESID 109 (E): CA 53.908 53.908 55.072 -1.163 RESID 109 (E): CB 28.447 28.447 33.914 -5.467 RESID 109 (E): H 9.095 9.095 9.041 0.054 N HA C CA CB H RESID 3 (L): 0.157 -0.477 ----- -2.174 -2.527 -0.180 RESID 4 (L): 1.166 -0.047 ----- -3.371 -2.362 -0.190 RESID 5 (S): 5.452 0.375 ----- -0.432 -4.239 0.814 RESID 6 (T): 1.904 -0.165 ----- -1.963 -2.552 -0.680 RESID 7 (D): -0.890 0.123 ----- -1.911 -3.095 1.305 RESID 8 (I): 3.119 0.078 ----- -2.585 -1.205 0.065 RESID 9 (W): 4.954 -0.536 ----- 0.312 -1.518 0.835 RESID 10 (V): 1.656 -0.412 ----- -2.021 -1.590 1.555 RESID 11 (A): -1.844 -0.090 ----- -2.995 -2.872 -0.629 RESID 12 (A): -0.996 -0.164 ----- -2.872 -3.469 0.137 RESID 13 (L): 2.345 -0.505 ----- -2.411 -3.512 -0.836 RESID 14 (I): -1.733 -0.478 ----- -2.367 -1.870 0.075 RESID 15 (R): -1.011 0.045 ----- -3.579 -2.460 -0.216 RESID 16 (R): -0.795 -0.231 ----- -1.478 -1.715 -0.621 RESID 17 (A): 1.726 1.101 ----- 8.634 -2.002 0.354 RESID 18 (E): -0.829 0.080 ----- -1.953 -2.639 0.521 RESID 19 (L): 2.822 -0.118 ----- -2.267 -2.781 0.144 RESID 20 (G): 1.193 ----- ----- -1.932 ----- 0.011 RESID 21 (G): -1.689 ----- ----- -2.458 ----- 0.219 RESID 22 (A): -0.668 0.117 ----- -2.655 -2.346 0.566 RESID 23 (F): -3.948 0.022 ----- -3.247 -2.559 -0.009 RESID 24 (A): -0.683 -0.135 ----- -2.944 -0.502 0.440 RESID 25 (T): 1.133 -0.104 ----- -3.873 -2.235 0.717 RESID 26 (V): 1.541 -0.546 ----- -0.771 -4.717 0.246 RESID 27 (A): 2.665 -0.374 ----- -1.246 -3.692 -0.837 RESID 28 (R): -0.951 -0.294 ----- -1.635 -2.886 0.454 RESID 29 (K): 6.668 -0.555 ----- -2.055 -2.492 0.196 RESID 30 (G): ----- ----- ----- -3.050 ----- ----- RESID 31 (D): 0.980 -0.037 ----- -2.604 -2.145 0.418 RESID 32 (A): 3.197 -0.097 ----- -1.738 -2.163 0.188 RESID 33 (R): -0.705 0.016 ----- -1.372 -4.046 -0.535 RESID 34 (A): -1.152 0.046 ----- -2.649 -2.213 0.190 RESID 35 (G): -0.138 ----- ----- 0.468 ----- 0.100 RESID 36 (A): 0.295 -0.555 ----- -2.349 -3.626 0.599 RESID 37 (V): -0.079 -0.321 ----- ----- -2.026 -1.309 RESID 38 (L): 2.446 0.357 ----- -2.698 -4.017 0.233 RESID 39 (V): 1.317 0.329 ----- -2.707 -2.465 -0.134 RESID 40 (K): 2.278 0.240 ----- -6.489 -5.211 0.676 RESID 41 (A): 4.408 -0.087 ----- 0.993 -5.333 0.556 RESID 42 (V): 4.180 -0.190 ----- -2.073 -3.062 0.698 RESID 43 (D): -0.183 -0.231 ----- -4.339 -4.162 -0.057 RESID 44 (R): -2.300 -0.344 ----- -0.758 -2.462 -0.477 RESID 45 (R): 0.923 -0.328 ----- -0.903 -3.393 -0.519 RESID 46 (E): -2.653 0.049 ----- -3.766 -1.430 -0.836 RESID 47 (G): 0.190 ----- ----- -1.411 ----- 0.064 RESID 48 (T): -0.058 0.258 ----- -3.062 -1.205 0.323 RESID 49 (A): -0.440 0.051 ----- -3.308 -1.132 0.050 RESID 50 (R): -3.640 0.000 ----- -3.208 -0.981 -0.578 RESID 51 (L): 1.798 0.537 ----- -3.711 -1.771 -0.114 RESID 52 (F): 1.208 -0.045 ----- -2.352 -2.087 0.246 RESID 53 (S): -1.225 0.006 ----- -3.765 -2.316 0.479 RESID 54 (E): 1.653 -0.577 ----- -2.859 2.244 0.081 RESID 55 (A): 1.306 -0.343 ----- -3.199 -1.688 0.998 RESID 56 (T): -0.941 -0.207 ----- -2.329 -3.587 -0.140 RESID 57 (R): 1.783 -0.117 ----- -3.332 -0.920 0.268 RESID 58 (G): 1.033 ----- ----- -1.883 ----- -0.084 RESID 59 (D): 0.091 0.023 ----- -2.921 -3.027 0.182 RESID 60 (G): -0.338 ----- ----- -2.458 ----- 0.283 RESID 61 (E): 1.841 -0.205 ----- -0.805 -2.917 -0.294 RESID 62 (R): -3.032 0.331 ----- -3.763 -2.300 -0.289 RESID 63 (F): 1.759 0.112 ----- -2.151 -1.362 1.110 RESID 64 (W): -2.566 -0.108 ----- -2.424 0.181 0.632 RESID 65 (M): -2.003 -0.027 ----- -4.301 -2.078 0.188 RESID 66 (Q): 0.286 0.753 ----- -2.749 -0.070 -0.122 RESID 67 (P): ----- -0.185 ----- -2.887 -2.077 ----- RESID 68 (V): -1.390 -0.023 ----- -4.285 -0.277 0.818 RESID 69 (R): -2.191 0.075 ----- -4.178 -2.200 -0.125 RESID 70 (S): 1.638 -0.059 ----- -2.542 -2.033 0.027 RESID 71 (T): 2.333 0.662 ----- -3.195 -2.656 0.053 RESID 72 (F): 0.342 0.601 ----- -5.031 -2.474 1.166 RESID 73 (E): 3.132 -0.489 ----- -2.349 5.708 -0.193 RESID 74 (P): ----- ----- ----- ----- -2.109 ----- RESID 75 (D): -4.392 -0.109 ----- -2.226 -3.030 -0.368 RESID 76 (L): 0.978 -0.025 ----- -3.940 -4.807 -0.632 RESID 77 (D): 1.738 -0.068 ----- -2.549 -3.599 -0.241 RESID 78 (A): 0.391 0.080 ----- -2.282 -2.802 0.339 RESID 79 (Y): -0.573 -0.165 ----- -2.432 -2.448 -0.861 RESID 80 (A): 1.839 -0.155 ----- -2.636 -2.699 0.435 RESID 81 (E): 0.607 -0.165 ----- -2.292 -2.677 0.674 RESID 82 (R): 1.304 -0.300 ----- -1.590 -5.337 -0.317 RESID 83 (A): 0.983 -0.222 ----- -2.283 -2.902 0.411 RESID 84 (A): 1.585 -0.024 ----- -2.368 -2.384 0.018 RESID 85 (R): 0.110 -0.398 ----- -1.004 -4.615 -0.612 RESID 86 (I): -0.806 -0.459 ----- -0.967 -3.347 -0.271 RESID 87 (D): -4.458 0.164 ----- -5.931 -2.280 0.210 RESID 88 (P): ----- 0.255 ----- -3.667 -2.724 ----- RESID 89 (D): 1.683 -0.090 ----- ----- -1.598 -0.424 RESID 90 (I): -0.998 0.004 ----- -0.457 -1.637 -1.094 RESID 91 (W): -4.172 0.042 ----- -4.128 -2.653 0.247 RESID 92 (V): -2.864 0.778 ----- -2.103 -2.701 0.577 RESID 93 (V): 2.600 -0.071 ----- -4.219 -3.075 0.906 RESID 94 (E): -1.060 0.560 ----- -2.994 -2.626 0.455 RESID 95 (I): -1.160 0.079 ----- -1.630 0.939 0.885 RESID 96 (E): 0.397 0.356 ----- -4.648 -1.978 0.582 RESID 97 (D): 0.297 0.226 ----- -1.589 1.350 -0.143 RESID 98 (R): 9.240 -0.234 ----- -0.967 -3.538 0.238 RESID 99 (D): -4.208 0.162 ----- -1.893 -1.751 -0.964 RESID 100 (G): -1.728 ----- ----- -1.540 ----- -0.684 RESID 101 (R): 1.604 -0.470 ----- -2.404 -3.184 0.860 RESID 102 (H): -1.521 -0.382 ----- -4.011 -1.356 -1.932 RESID 103 (F): -9.977 -0.588 ----- -1.636 -3.768 -0.884 RESID 104 (L): 4.842 -0.060 ----- -2.451 -3.740 3.114 RESID 105 (T): -1.574 -0.050 ----- -3.534 -3.167 0.726 RESID 106 (E): 3.418 -0.034 ----- ----- -6.329 -0.169 RESID 107 (P): ----- -0.303 ----- -1.526 -2.725 ----- RESID 108 (V): 2.998 ----- ----- -3.169 -3.660 -0.212 RESID 109 (E): 4.753 -0.368 ----- -1.163 -5.467 0.054 DATA CS_STAT_INFO N RMS: 2.627 ppm Count: 102 Average Difference: -0.389 +/- 2.611 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 98 Average Difference: 0.064 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.894 ppm Count: 104 Average Difference: 2.393 +/- 1.635 ppm DATA CS_STAT_INFO CB RMS: 2.943 ppm Count: 100 Average Difference: 2.474 +/- 1.602 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 102 Average Difference: -0.100 +/- 0.659 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.380 4.380 4.507 -0.127 RESID 2 (M): CA 52.819 52.819 55.592 -2.772 RESID 2 (M): CB 30.830 30.830 33.207 -2.377 RESID 3 (L): N 123.960 123.960 126.964 -3.004 RESID 3 (L): HA 4.290 4.290 4.683 -0.393 RESID 3 (L): CA 52.670 52.670 54.601 -1.931 RESID 3 (L): CB 39.928 39.928 41.869 -1.941 RESID 3 (L): H 8.399 8.399 8.326 0.073 RESID 4 (L): N 123.372 123.372 125.360 -1.988 RESID 4 (L): HA 4.457 4.457 4.385 0.072 RESID 4 (L): CA 51.647 51.647 54.804 -3.157 RESID 4 (L): CB 41.002 41.002 41.966 -0.964 RESID 4 (L): H 8.134 8.134 8.369 -0.235 RESID 5 (S): N 117.439 117.439 111.630 5.809 RESID 5 (S): HA 4.628 4.628 4.285 0.343 RESID 5 (S): CA 56.192 56.192 57.287 -1.095 RESID 5 (S): CB 61.291 61.291 65.702 -4.411 RESID 5 (S): H 8.075 8.075 7.717 0.358 RESID 6 (T): N 121.297 121.297 119.874 1.423 RESID 6 (T): HA 3.713 3.713 3.458 0.255 RESID 6 (T): CA 64.981 64.981 66.839 -1.858 RESID 6 (T): CB 65.860 65.860 68.409 -2.549 RESID 6 (T): H 7.681 7.681 8.136 -0.455 RESID 7 (D): N 119.550 119.550 120.735 -1.185 RESID 7 (D): HA 3.742 3.742 3.657 0.085 RESID 7 (D): CA 54.997 54.997 57.060 -2.063 RESID 7 (D): CB 36.792 36.792 40.220 -3.428 RESID 7 (D): H 9.044 9.044 7.747 1.297 RESID 8 (I): N 123.495 123.495 120.198 3.297 RESID 8 (I): HA 3.721 3.721 3.743 -0.022 RESID 8 (I): CA 60.975 60.975 63.176 -2.201 RESID 8 (I): CB 35.127 35.127 36.456 -1.329 RESID 8 (I): H 7.749 7.749 6.943 0.806 RESID 9 (W): N 124.446 124.446 120.182 4.264 RESID 9 (W): HA 3.844 3.844 4.384 -0.540 RESID 9 (W): CA 60.136 60.136 59.921 0.215 RESID 9 (W): CB 26.975 26.975 28.247 -1.272 RESID 9 (W): H 8.232 8.232 7.375 0.857 RESID 10 (V): N 121.207 121.207 119.410 1.797 RESID 10 (V): HA 3.165 3.165 3.676 -0.511 RESID 10 (V): CA 64.235 64.235 66.430 -2.195 RESID 10 (V): CB 29.016 29.016 30.797 -1.781 RESID 10 (V): H 9.240 9.240 8.299 0.941 RESID 11 (A): N 120.679 120.679 122.719 -2.040 RESID 11 (A): HA 3.849 3.849 4.022 -0.173 RESID 11 (A): CA 52.479 52.479 55.401 -2.922 RESID 11 (A): CB 15.145 15.145 17.919 -2.774 RESID 11 (A): H 7.718 7.718 7.872 -0.154 RESID 12 (A): N 120.217 120.217 121.700 -1.483 RESID 12 (A): HA 3.905 3.905 4.065 -0.160 RESID 12 (A): CA 51.996 51.996 54.897 -2.901 RESID 12 (A): CB 14.939 14.939 18.352 -3.413 RESID 12 (A): H 7.642 7.642 7.801 -0.159 RESID 13 (L): N 122.821 122.821 121.019 1.802 RESID 13 (L): HA 3.545 3.545 4.058 -0.513 RESID 13 (L): CA 55.541 55.541 58.151 -2.610 RESID 13 (L): CB 38.449 38.449 41.996 -3.547 RESID 13 (L): H 7.320 7.320 8.514 -1.194 RESID 14 (I): N 117.258 117.258 118.623 -1.365 RESID 14 (I): HA 3.052 3.052 3.588 -0.536 RESID 14 (I): CA 62.205 62.205 64.298 -2.093 RESID 14 (I): CB 34.777 34.777 36.624 -1.847 RESID 14 (I): H 8.105 8.105 7.813 0.292 RESID 15 (R): N 117.921 117.921 119.555 -1.634 RESID 15 (R): HA 3.960 3.960 3.875 0.085 RESID 15 (R): CA 56.068 56.068 59.807 -3.739 RESID 15 (R): CB 27.302 27.302 29.710 -2.408 RESID 15 (R): H 7.574 7.574 8.361 -0.787 RESID 16 (R): N 118.635 118.635 119.084 -0.449 RESID 16 (R): HA 3.701 3.701 3.846 -0.145 RESID 16 (R): CA 57.654 57.654 59.252 -1.598 RESID 16 (R): CB 28.131 28.131 29.691 -1.560 RESID 16 (R): H 7.832 7.832 8.484 -0.652 RESID 17 (A): N 122.335 122.335 121.924 0.411 RESID 17 (A): HA 3.052 3.052 3.598 -0.546 RESID 17 (A): CA 62.360 62.360 55.083 7.277 RESID 17 (A): CB 15.553 15.553 18.209 -2.656 RESID 17 (A): H 7.856 7.856 7.615 0.241 RESID 18 (E): N 118.223 118.223 119.725 -1.502 RESID 18 (E): HA 3.991 3.991 4.160 -0.169 RESID 18 (E): CA 56.489 56.489 58.763 -2.274 RESID 18 (E): CB 26.786 26.786 29.537 -2.751 RESID 18 (E): H 8.303 8.303 7.954 0.349 RESID 19 (L): N 122.454 122.454 120.954 1.500 RESID 19 (L): HA 4.004 4.004 4.045 -0.041 RESID 19 (L): CA 54.857 54.857 57.278 -2.421 RESID 19 (L): CB 39.115 39.115 41.650 -2.535 RESID 19 (L): H 8.402 8.402 8.400 0.002 RESID 20 (G): N 105.446 105.446 104.235 1.211 RESID 20 (G): CA 42.743 42.743 44.902 -2.159 RESID 20 (G): H 7.468 7.468 7.938 -0.470 RESID 21 (G): N 107.714 107.714 108.319 -0.605 RESID 21 (G): CA 42.627 42.627 44.562 -1.935 RESID 21 (G): H 7.754 7.754 7.548 0.206 RESID 22 (A): N 123.725 123.725 123.027 0.698 RESID 22 (A): HA 4.664 4.664 4.339 0.325 RESID 22 (A): CA 48.238 48.238 52.068 -3.830 RESID 22 (A): CB 19.283 19.283 20.457 -1.174 RESID 22 (A): H 8.012 8.012 7.798 0.214 RESID 23 (F): N 117.564 117.564 120.286 -2.722 RESID 23 (F): HA 4.839 4.839 4.681 0.158 RESID 23 (F): CA 53.762 53.762 58.184 -4.423 RESID 23 (F): CB 38.656 38.656 41.563 -2.907 RESID 23 (F): H 8.128 8.128 8.115 0.013 RESID 24 (A): N 128.638 128.638 127.677 0.961 RESID 24 (A): HA 5.452 5.452 5.227 0.225 RESID 24 (A): CA 47.511 47.511 51.641 -4.130 RESID 24 (A): CB 21.378 21.378 22.129 -0.751 RESID 24 (A): H 8.542 8.542 7.989 0.553 RESID 25 (T): N 115.207 115.207 115.335 -0.128 RESID 25 (T): HA 4.394 4.394 4.619 -0.225 RESID 25 (T): CA 57.830 57.830 60.743 -2.913 RESID 25 (T): CB 69.095 69.095 71.153 -2.058 RESID 25 (T): H 9.003 9.003 8.522 0.481 RESID 26 (V): N 125.712 125.712 122.365 3.347 RESID 26 (V): HA 4.182 4.182 4.591 -0.409 RESID 26 (V): CA 60.486 60.486 62.479 -1.993 RESID 26 (V): CB 28.548 28.548 32.805 -4.257 RESID 26 (V): H 8.739 8.739 8.519 0.220 RESID 27 (A): N 134.206 134.206 128.591 5.615 RESID 27 (A): HA 4.245 4.245 4.575 -0.330 RESID 27 (A): CA 50.742 50.742 51.421 -0.679 RESID 27 (A): CB 16.531 16.531 20.314 -3.783 RESID 27 (A): H 8.412 8.412 9.039 -0.627 RESID 28 (R): N 117.751 117.751 118.262 -0.511 RESID 28 (R): HA 4.208 4.208 4.525 -0.317 RESID 28 (R): CA 53.658 53.658 54.916 -1.258 RESID 28 (R): CB 31.000 31.000 32.583 -1.583 RESID 28 (R): H 8.090 8.090 7.754 0.336 RESID 29 (K): N 128.417 128.417 121.621 6.796 RESID 29 (K): HA 3.109 3.109 3.332 -0.223 RESID 29 (K): CA 52.792 52.792 55.673 -2.881 RESID 29 (K): CB 30.289 30.289 33.343 -3.054 RESID 29 (K): H 8.536 8.536 8.421 0.115 RESID 30 (G): CA 40.858 40.858 43.947 -3.089 RESID 31 (D): N 120.477 120.477 120.472 0.005 RESID 31 (D): HA 4.504 4.504 4.585 -0.081 RESID 31 (D): CA 52.637 52.637 54.926 -2.289 RESID 31 (D): CB 40.350 40.350 41.918 -1.568 RESID 31 (D): H 8.445 8.445 7.988 0.457 RESID 32 (A): N 133.865 133.865 129.994 3.871 RESID 32 (A): HA 4.369 4.369 4.253 0.116 RESID 32 (A): CA 53.287 53.287 55.339 -2.052 RESID 32 (A): CB 17.055 17.055 19.132 -2.077 RESID 32 (A): H 9.236 9.236 9.020 0.216 RESID 33 (R): N 113.991 113.991 116.647 -2.656 RESID 33 (R): HA 4.414 4.414 4.117 0.297 RESID 33 (R): CA 55.785 55.785 58.329 -2.544 RESID 33 (R): CB 28.183 28.183 30.574 -2.391 RESID 33 (R): H 7.913 7.913 8.641 -0.728 RESID 34 (A): N 120.593 120.593 116.927 3.666 RESID 34 (A): HA 4.674 4.674 4.469 0.205 RESID 34 (A): CA 48.536 48.536 51.368 -2.832 RESID 34 (A): CB 17.814 17.814 20.206 -2.392 RESID 34 (A): H 8.306 8.306 7.568 0.738 RESID 35 (G): N 107.349 107.349 109.392 -2.043 RESID 35 (G): CA 44.450 44.450 45.166 -0.716 RESID 35 (G): H 7.715 7.715 8.055 -0.340 RESID 36 (A): N 127.073 127.073 124.673 2.400 RESID 36 (A): HA 4.358 4.358 5.090 -0.732 RESID 36 (A): CA 49.141 49.141 51.181 -2.040 RESID 36 (A): CB 16.967 16.967 21.071 -4.104 RESID 36 (A): H 8.935 8.935 8.031 0.904 RESID 37 (V): N 116.903 116.903 116.827 0.076 RESID 37 (V): HA 4.749 4.749 4.948 -0.199 RESID 37 (V): CB 33.582 33.582 35.200 -1.618 RESID 37 (V): H 7.830 7.830 8.751 -0.921 RESID 38 (L): N 126.366 126.366 125.850 0.516 RESID 38 (L): HA 5.531 5.531 5.094 0.437 RESID 38 (L): CA 50.875 50.875 53.468 -2.593 RESID 38 (L): CB 41.970 41.970 45.273 -3.304 RESID 38 (L): H 8.926 8.926 9.028 -0.102 RESID 39 (V): N 121.843 121.843 118.891 2.952 RESID 39 (V): HA 4.879 4.879 4.683 0.196 RESID 39 (V): CA 58.343 58.343 60.778 -2.435 RESID 39 (V): CB 32.192 32.192 35.348 -3.156 RESID 39 (V): H 8.819 8.819 8.611 0.208 RESID 40 (K): N 129.592 129.592 126.924 2.668 RESID 40 (K): HA 5.279 5.279 4.476 0.803 RESID 40 (K): CA 47.991 47.991 54.917 -6.926 RESID 40 (K): CB 31.682 31.682 36.193 -4.511 RESID 40 (K): H 9.438 9.438 8.184 1.254 RESID 41 (A): N 131.659 131.659 129.559 2.100 RESID 41 (A): HA 5.249 5.249 5.232 0.017 RESID 41 (A): CA 51.816 51.816 49.912 1.904 RESID 41 (A): CB 17.645 17.645 21.825 -4.180 RESID 41 (A): H 9.349 9.349 8.000 1.349 RESID 42 (V): N 127.668 127.668 121.383 6.285 RESID 42 (V): HA 4.269 4.269 4.295 -0.026 RESID 42 (V): CA 59.621 59.621 60.498 -0.877 RESID 42 (V): CB 31.878 31.878 33.399 -1.521 RESID 42 (V): H 9.517 9.517 8.203 1.314 RESID 43 (D): N 127.524 127.524 127.257 0.267 RESID 43 (D): HA 4.886 4.886 5.148 -0.262 RESID 43 (D): CA 49.630 49.630 52.649 -3.019 RESID 43 (D): CB 38.527 38.527 41.597 -3.070 RESID 43 (D): H 8.821 8.821 8.431 0.390 RESID 44 (R): N 123.676 123.676 125.611 -1.935 RESID 44 (R): HA 4.095 4.095 4.322 -0.227 RESID 44 (R): CA 54.671 54.671 56.252 -1.581 RESID 44 (R): CB 28.094 28.094 30.127 -2.033 RESID 44 (R): H 8.435 8.435 8.245 0.190 RESID 45 (R): N 120.486 120.486 120.560 -0.074 RESID 45 (R): HA 4.131 4.131 4.202 -0.071 RESID 45 (R): CA 56.607 56.607 58.807 -2.200 RESID 45 (R): CB 28.064 28.064 30.668 -2.603 RESID 45 (R): H 8.551 8.551 8.091 0.460 RESID 46 (E): N 116.189 116.189 116.767 -0.578 RESID 46 (E): HA 4.253 4.253 4.256 -0.003 RESID 46 (E): CA 53.438 53.438 56.952 -3.514 RESID 46 (E): CB 28.616 28.616 30.337 -1.721 RESID 46 (E): H 7.918 7.918 8.855 -0.937 RESID 47 (G): N 108.218 108.218 109.997 -1.779 RESID 47 (G): CA 43.970 43.970 45.323 -1.353 RESID 47 (G): H 8.159 8.159 7.898 0.261 RESID 48 (T): N 109.683 109.683 110.372 -0.689 RESID 48 (T): HA 4.639 4.639 4.685 -0.046 RESID 48 (T): CA 57.215 57.215 59.587 -2.372 RESID 48 (T): CB 69.275 69.275 71.484 -2.209 RESID 48 (T): H 7.485 7.485 7.768 -0.283 RESID 49 (A): N 122.571 122.571 122.372 0.199 RESID 49 (A): HA 5.156 5.156 5.066 0.090 RESID 49 (A): CA 48.011 48.011 51.203 -3.192 RESID 49 (A): CB 21.004 21.004 22.227 -1.223 RESID 49 (A): H 8.530 8.530 8.281 0.249 RESID 50 (R): N 115.654 115.654 118.544 -2.890 RESID 50 (R): HA 4.640 4.640 4.777 -0.137 RESID 50 (R): CA 51.506 51.506 53.590 -2.084 RESID 50 (R): CB 33.832 33.832 34.030 -0.198 RESID 50 (R): H 8.168 8.168 8.644 -0.476 RESID 51 (L): N 122.400 122.400 121.247 1.153 RESID 51 (L): HA 5.274 5.274 4.444 0.830 RESID 51 (L): CA 50.376 50.376 54.448 -4.072 RESID 51 (L): CB 44.159 44.159 44.920 -0.761 RESID 51 (L): H 8.213 8.213 8.312 -0.099 RESID 52 (F): N 124.579 124.579 123.061 1.518 RESID 52 (F): HA 5.550 5.550 5.822 -0.272 RESID 52 (F): CA 53.674 53.674 54.375 -0.701 RESID 52 (F): CB 40.619 40.619 42.008 -1.389 RESID 52 (F): H 9.546 9.546 8.874 0.672 RESID 53 (S): N 115.953 115.953 115.128 0.825 RESID 53 (S): HA 5.267 5.267 5.184 0.083 RESID 53 (S): CA 53.513 53.513 55.989 -2.476 RESID 53 (S): CB 64.255 64.255 65.924 -1.669 RESID 53 (S): H 9.727 9.727 9.229 0.498 RESID 54 (E): N 124.987 124.987 125.475 -0.488 RESID 54 (E): HA 3.608 3.608 4.433 -0.825 RESID 54 (E): CA 53.317 53.317 55.165 -1.848 RESID 54 (E): CB 32.677 32.677 30.232 2.445 RESID 54 (E): H 8.431 8.431 8.301 0.130 RESID 55 (A): N 127.789 127.789 125.763 2.026 RESID 55 (A): HA 4.260 4.260 4.453 -0.193 RESID 55 (A): CA 48.005 48.005 50.766 -2.761 RESID 55 (A): CB 19.682 19.682 21.840 -2.158 RESID 55 (A): H 8.430 8.430 8.088 0.342 RESID 56 (T): N 111.341 111.341 112.182 -0.841 RESID 56 (T): HA 5.038 5.038 5.401 -0.363 RESID 56 (T): CA 58.078 58.078 60.357 -2.279 RESID 56 (T): CB 68.505 68.505 71.699 -3.194 RESID 56 (T): H 7.923 7.923 8.023 -0.100 RESID 57 (R): N 124.295 124.295 122.860 1.435 RESID 57 (R): HA 4.587 4.587 4.505 0.082 RESID 57 (R): CA 52.325 52.325 56.582 -4.257 RESID 57 (R): CB 29.667 29.667 30.028 -0.361 RESID 57 (R): H 9.054 9.054 8.535 0.519 RESID 58 (G): N 109.220 109.220 105.530 3.690 RESID 58 (G): CA 44.596 44.596 45.081 -0.485 RESID 58 (G): H 8.706 8.706 8.596 0.110 RESID 59 (D): N 120.555 120.555 120.468 0.087 RESID 59 (D): HA 4.586 4.586 4.729 -0.143 RESID 59 (D): CA 50.369 50.369 53.467 -3.098 RESID 59 (D): CB 37.397 37.397 41.031 -3.634 RESID 59 (D): H 8.194 8.194 7.915 0.279 RESID 60 (G): N 107.833 107.833 108.638 -0.805 RESID 60 (G): CA 42.913 42.913 45.280 -2.367 RESID 60 (G): H 7.999 7.999 7.927 0.072 RESID 61 (E): N 121.205 121.205 119.695 1.510 RESID 61 (E): HA 4.186 4.186 4.455 -0.269 RESID 61 (E): CA 53.994 53.994 54.313 -0.319 RESID 61 (E): CB 27.931 27.931 31.837 -3.905 RESID 61 (E): H 7.910 7.910 8.235 -0.325 RESID 62 (R): N 125.261 125.261 127.203 -1.942 RESID 62 (R): HA 4.812 4.812 4.658 0.154 RESID 62 (R): CA 52.887 52.887 56.818 -3.931 RESID 62 (R): CB 28.918 28.918 30.834 -1.916 RESID 62 (R): H 8.219 8.219 8.643 -0.424 RESID 63 (F): N 120.777 120.777 120.815 -0.038 RESID 63 (F): HA 4.879 4.879 4.748 0.131 RESID 63 (F): CA 52.800 52.800 54.723 -1.923 RESID 63 (F): CB 39.163 39.163 41.521 -2.358 RESID 63 (F): H 8.431 8.431 8.523 -0.092 RESID 64 (W): N 119.550 119.550 122.822 -3.272 RESID 64 (W): HA 5.026 5.026 5.082 -0.056 RESID 64 (W): CA 53.189 53.189 55.615 -2.426 RESID 64 (W): CB 29.883 29.883 29.564 0.319 RESID 64 (W): H 8.914 8.914 8.635 0.279 RESID 65 (M): N 118.324 118.324 122.413 -4.089 RESID 65 (M): HA 5.156 5.156 4.966 0.190 RESID 65 (M): CA 50.438 50.438 54.521 -4.083 RESID 65 (M): CB 32.296 32.296 34.474 -2.178 RESID 65 (M): H 9.282 9.282 9.027 0.255 RESID 66 (Q): N 119.469 119.469 119.333 0.136 RESID 66 (Q): HA 5.514 5.514 5.127 0.387 RESID 66 (Q): CA 49.965 49.965 52.750 -2.785 RESID 66 (Q): CB 28.500 28.500 28.652 -0.152 RESID 66 (Q): H 8.785 8.785 8.660 0.125 RESID 67 (P): HA 4.121 4.121 4.342 -0.221 RESID 67 (P): CA 60.866 60.866 63.784 -2.918 RESID 67 (P): CB 30.037 30.037 32.271 -2.234 RESID 68 (V): N 119.433 119.433 121.412 -1.979 RESID 68 (V): HA 3.959 3.959 4.066 -0.107 RESID 68 (V): CA 57.834 57.834 61.998 -4.164 RESID 68 (V): CB 31.032 31.032 31.434 -0.402 RESID 68 (V): H 8.464 8.464 7.736 0.728 RESID 69 (R): N 127.119 127.119 129.266 -2.147 RESID 69 (R): HA 4.336 4.336 4.374 -0.038 RESID 69 (R): CA 51.812 51.812 55.484 -3.672 RESID 69 (R): CB 25.923 25.923 27.951 -2.028 RESID 69 (R): H 8.519 8.519 8.536 -0.017 RESID 70 (S): N 115.574 115.574 115.777 -0.203 RESID 70 (S): HA 4.598 4.598 4.747 -0.149 RESID 70 (S): CA 54.127 54.127 56.972 -2.845 RESID 70 (S): CB 62.189 62.189 64.186 -1.997 RESID 70 (S): H 7.955 7.955 8.132 -0.177 RESID 71 (T): N 114.592 114.592 113.630 0.962 RESID 71 (T): HA 5.244 5.244 4.650 0.594 RESID 71 (T): CA 58.147 58.147 61.289 -3.142 RESID 71 (T): CB 66.895 66.895 69.652 -2.757 RESID 71 (T): H 8.285 8.285 8.244 0.041 RESID 72 (F): N 125.101 125.101 123.670 1.431 RESID 72 (F): HA 4.941 4.941 4.462 0.479 RESID 72 (F): CA 53.135 53.135 57.648 -4.513 RESID 72 (F): CB 36.931 36.931 39.586 -2.655 RESID 72 (F): H 8.649 8.649 7.650 0.999 RESID 73 (E): N 129.014 129.014 124.971 4.043 RESID 73 (E): HA 3.551 3.551 4.045 -0.494 RESID 73 (E): CA 59.415 59.415 60.653 -1.238 RESID 73 (E): CB 33.892 33.892 27.854 6.038 RESID 73 (E): H 9.018 9.018 9.074 -0.056 RESID 74 (P): CB 29.097 29.097 31.259 -2.162 RESID 75 (D): N 116.246 116.246 119.189 -2.943 RESID 75 (D): HA 4.450 4.450 4.622 -0.172 RESID 75 (D): CA 54.550 54.550 56.758 -2.208 RESID 75 (D): CB 37.741 37.741 40.627 -2.886 RESID 75 (D): H 7.493 7.493 8.061 -0.568 RESID 76 (L): N 121.503 121.503 117.566 3.937 RESID 76 (L): HA 3.986 3.986 4.379 -0.393 RESID 76 (L): CA 54.244 54.244 55.765 -1.521 RESID 76 (L): CB 37.239 37.239 42.010 -4.771 RESID 76 (L): H 7.651 7.651 7.409 0.242 RESID 77 (D): N 120.554 120.554 121.279 -0.725 RESID 77 (D): HA 4.291 4.291 4.689 -0.398 RESID 77 (D): CA 54.695 54.695 56.495 -1.800 RESID 77 (D): CB 37.194 37.194 41.544 -4.350 RESID 77 (D): H 8.117 8.117 7.651 0.466 RESID 78 (A): N 121.953 121.953 122.830 -0.877 RESID 78 (A): HA 4.143 4.143 4.069 0.074 RESID 78 (A): CA 52.370 52.370 55.014 -2.644 RESID 78 (A): CB 15.399 15.399 18.311 -2.912 RESID 78 (A): H 7.904 7.904 8.523 -0.619 RESID 79 (Y): N 119.746 119.746 120.101 -0.355 RESID 79 (Y): HA 3.889 3.889 4.073 -0.184 RESID 79 (Y): CA 59.385 59.385 61.917 -2.532 RESID 79 (Y): CB 35.811 35.811 38.335 -2.524 RESID 79 (Y): H 7.422 7.422 7.809 -0.387 RESID 80 (A): N 122.107 122.107 120.166 1.941 RESID 80 (A): HA 3.770 3.770 4.095 -0.325 RESID 80 (A): CA 52.530 52.530 54.959 -2.429 RESID 80 (A): CB 15.378 15.378 18.258 -2.880 RESID 80 (A): H 8.376 8.376 8.047 0.329 RESID 81 (E): N 118.620 118.620 118.190 0.430 RESID 81 (E): HA 3.844 3.844 3.961 -0.117 RESID 81 (E): CA 56.713 56.713 58.951 -2.238 RESID 81 (E): CB 26.879 26.879 29.656 -2.777 RESID 81 (E): H 8.149 8.149 7.626 0.523 RESID 82 (R): N 120.032 120.032 119.072 0.960 RESID 82 (R): HA 3.748 3.748 4.026 -0.278 RESID 82 (R): CA 56.787 56.787 58.851 -2.064 RESID 82 (R): CB 25.153 25.153 30.330 -5.177 RESID 82 (R): H 7.535 7.535 7.902 -0.367 RESID 83 (A): N 122.089 122.089 120.840 1.249 RESID 83 (A): HA 3.708 3.708 3.904 -0.196 RESID 83 (A): CA 52.325 52.325 54.975 -2.650 RESID 83 (A): CB 15.669 15.669 18.312 -2.643 RESID 83 (A): H 8.467 8.467 8.353 0.114 RESID 84 (A): N 118.529 118.529 118.252 0.277 RESID 84 (A): HA 4.242 4.242 4.091 0.151 RESID 84 (A): CA 49.989 49.989 53.674 -3.685 RESID 84 (A): CB 15.181 15.181 18.457 -3.276 RESID 84 (A): H 7.517 7.517 7.703 -0.186 RESID 85 (R): N 117.478 117.478 116.186 1.292 RESID 85 (R): HA 3.987 3.987 4.332 -0.345 RESID 85 (R): CA 55.691 55.691 57.639 -1.948 RESID 85 (R): CB 27.586 27.586 30.960 -3.374 RESID 85 (R): H 7.278 7.278 7.864 -0.586 RESID 86 (I): N 118.079 118.079 118.246 -0.167 RESID 86 (I): HA 3.747 3.747 4.173 -0.426 RESID 86 (I): CA 60.531 60.531 61.640 -1.109 RESID 86 (I): CB 36.213 36.213 39.962 -3.749 RESID 86 (I): H 7.286 7.286 7.743 -0.457 RESID 87 (D): N 117.833 117.833 122.078 -4.245 RESID 87 (D): HA 4.980 4.980 4.774 0.206 RESID 87 (D): CA 47.642 47.642 53.841 -6.199 RESID 87 (D): CB 39.176 39.176 42.091 -2.915 RESID 87 (D): H 7.973 7.973 7.931 0.042 RESID 88 (P): HA 4.641 4.641 4.444 0.197 RESID 88 (P): CA 60.549 60.549 64.137 -3.588 RESID 88 (P): CB 29.559 29.559 32.123 -2.564 RESID 89 (D): N 120.189 120.189 117.497 2.692 RESID 89 (D): HA 4.686 4.686 4.783 -0.097 RESID 89 (D): CB 39.373 39.373 41.919 -2.546 RESID 89 (D): H 7.960 7.960 8.287 -0.327 RESID 90 (I): N 120.372 120.372 122.716 -2.344 RESID 90 (I): HA 4.555 4.555 4.594 -0.039 RESID 90 (I): CA 60.022 60.022 59.748 0.274 RESID 90 (I): CB 38.198 38.198 40.189 -1.991 RESID 90 (I): H 7.234 7.234 8.291 -1.057 RESID 91 (W): N 122.596 122.596 127.336 -4.740 RESID 91 (W): HA 4.889 4.889 4.717 0.172 RESID 91 (W): CA 52.667 52.667 57.169 -4.502 RESID 91 (W): CB 28.630 28.630 30.606 -1.976 RESID 91 (W): H 9.295 9.295 9.128 0.167 RESID 92 (V): N 118.958 118.958 121.781 -2.823 RESID 92 (V): HA 5.148 5.148 4.727 0.421 RESID 92 (V): CA 59.397 59.397 61.376 -1.979 RESID 92 (V): CB 31.825 31.825 35.019 -3.193 RESID 92 (V): H 9.040 9.040 8.624 0.416 RESID 93 (V): N 129.129 129.129 126.411 2.718 RESID 93 (V): HA 4.769 4.769 4.871 -0.102 RESID 93 (V): CA 57.315 57.315 60.651 -3.337 RESID 93 (V): CB 32.548 32.548 34.384 -1.836 RESID 93 (V): H 9.201 9.201 8.524 0.677 RESID 94 (E): N 126.192 126.192 126.677 -0.485 RESID 94 (E): HA 5.412 5.412 5.180 0.232 RESID 94 (E): CA 51.764 51.764 54.665 -2.901 RESID 94 (E): CB 29.584 29.584 32.385 -2.800 RESID 94 (E): H 9.161 9.161 9.078 0.083 RESID 95 (I): N 125.285 125.285 124.887 0.398 RESID 95 (I): HA 4.771 4.771 4.845 -0.074 RESID 95 (I): CA 57.319 57.319 58.849 -1.530 RESID 95 (I): CB 38.475 38.475 39.927 -1.452 RESID 95 (I): H 9.347 9.347 8.245 1.102 RESID 96 (E): N 128.539 128.539 126.452 2.087 RESID 96 (E): HA 5.155 5.155 4.744 0.411 RESID 96 (E): CA 52.551 52.551 55.157 -2.606 RESID 96 (E): CB 29.061 29.061 31.501 -2.440 RESID 96 (E): H 9.390 9.390 9.000 0.390 RESID 97 (D): N 123.516 123.516 124.379 -0.863 RESID 97 (D): HA 5.319 5.319 5.002 0.317 RESID 97 (D): CA 50.769 50.769 52.064 -1.295 RESID 97 (D): CB 45.837 45.837 43.165 2.672 RESID 97 (D): H 8.582 8.582 7.897 0.685 RESID 98 (R): N 127.597 127.597 119.017 8.580 RESID 98 (R): HA 4.071 4.071 4.125 -0.054 RESID 98 (R): CA 56.486 56.486 59.007 -2.521 RESID 98 (R): CB 27.570 27.570 30.735 -3.165 RESID 98 (R): H 8.914 8.914 8.439 0.475 RESID 99 (D): N 115.196 115.196 116.901 -1.705 RESID 99 (D): HA 4.978 4.978 4.826 0.152 RESID 99 (D): CA 51.008 51.008 52.999 -1.991 RESID 99 (D): CB 39.782 39.782 40.280 -0.498 RESID 99 (D): H 7.379 7.379 8.397 -1.018 RESID 100 (G): N 106.976 106.976 107.792 -0.816 RESID 100 (G): CA 44.633 44.633 45.976 -1.343 RESID 100 (G): H 7.481 7.481 7.815 -0.334 RESID 101 (R): N 120.072 120.072 117.169 2.903 RESID 101 (R): HA 3.442 3.442 4.422 -0.980 RESID 101 (R): CA 54.187 54.187 54.724 -0.537 RESID 101 (R): CB 27.859 27.859 31.986 -4.127 RESID 101 (R): H 8.798 8.798 7.461 1.337 RESID 102 (H): N 112.990 112.990 118.003 -5.013 RESID 102 (H): HA 4.353 4.353 4.546 -0.193 RESID 102 (H): CA 51.683 51.683 56.014 -4.330 RESID 102 (H): CB 29.524 29.524 31.343 -1.819 RESID 102 (H): H 5.928 5.928 8.478 -2.550 RESID 103 (F): N 106.623 106.623 116.404 -9.781 RESID 103 (F): HA 3.393 3.393 4.145 -0.752 RESID 103 (F): CA 57.875 57.875 58.370 -0.495 RESID 103 (F): CB 33.351 33.351 36.441 -3.090 RESID 103 (F): H 6.660 6.660 7.780 -1.120 RESID 104 (L): N 123.743 123.743 118.599 5.144 RESID 104 (L): HA 4.248 4.248 4.265 -0.017 RESID 104 (L): CA 52.850 52.850 56.343 -3.493 RESID 104 (L): CB 38.257 38.257 42.321 -4.064 RESID 104 (L): H 10.737 10.737 7.874 2.863 RESID 105 (T): N 113.822 113.822 112.388 1.434 RESID 105 (T): HA 4.313 4.313 4.530 -0.217 RESID 105 (T): CA 59.658 59.658 62.182 -2.524 RESID 105 (T): CB 66.210 66.210 69.204 -2.994 RESID 105 (T): H 9.213 9.213 8.407 0.806 RESID 106 (E): N 123.871 123.871 121.533 2.338 RESID 106 (E): HA 4.613 4.613 4.723 -0.110 RESID 106 (E): CB 24.135 24.135 31.680 -7.545 RESID 106 (E): H 7.734 7.734 8.412 -0.678 RESID 107 (P): HA 4.264 4.264 4.616 -0.352 RESID 107 (P): CA 61.464 61.464 62.688 -1.224 RESID 107 (P): CB 29.803 29.803 32.448 -2.645 RESID 108 (V): N 120.628 120.628 121.518 -0.890 RESID 108 (V): CA 57.808 57.808 61.005 -3.197 RESID 108 (V): CB 32.190 32.190 33.981 -1.791 RESID 108 (V): H 8.137 8.137 8.273 -0.136 RESID 109 (E): N 128.850 128.850 127.107 1.743 RESID 109 (E): HA 4.439 4.439 4.363 0.076 RESID 109 (E): CA 53.908 53.908 56.715 -2.808 RESID 109 (E): CB 28.447 28.447 31.124 -2.677 RESID 109 (E): H 9.095 9.095 8.606 0.489 N HA C CA CB H RESID 3 (L): -3.004 -0.393 ----- -1.931 -1.941 0.073 RESID 4 (L): -1.988 0.072 ----- -3.157 -0.964 -0.235 RESID 5 (S): 5.809 0.343 ----- -1.095 -4.411 0.358 RESID 6 (T): 1.423 0.255 ----- -1.858 -2.549 -0.455 RESID 7 (D): -1.185 0.085 ----- -2.063 -3.428 1.297 RESID 8 (I): 3.297 -0.022 ----- -2.201 -1.329 0.806 RESID 9 (W): 4.264 -0.540 ----- 0.215 -1.272 0.857 RESID 10 (V): 1.797 -0.511 ----- -2.195 -1.781 0.941 RESID 11 (A): -2.040 -0.173 ----- -2.922 -2.774 -0.154 RESID 12 (A): -1.483 -0.160 ----- -2.901 -3.413 -0.159 RESID 13 (L): 1.802 -0.513 ----- -2.610 -3.547 -1.194 RESID 14 (I): -1.365 -0.536 ----- -2.093 -1.847 0.292 RESID 15 (R): -1.634 0.085 ----- -3.739 -2.408 -0.787 RESID 16 (R): -0.449 -0.145 ----- -1.598 -1.560 -0.652 RESID 17 (A): 0.411 -0.546 ----- 7.277 -2.656 0.241 RESID 18 (E): -1.502 -0.169 ----- -2.274 -2.751 0.349 RESID 19 (L): 1.500 -0.041 ----- -2.421 -2.535 0.002 RESID 20 (G): 1.211 ----- ----- -2.159 ----- -0.470 RESID 21 (G): -0.605 ----- ----- -1.935 ----- 0.206 RESID 22 (A): 0.698 0.325 ----- -3.830 -1.174 0.214 RESID 23 (F): -2.722 0.158 ----- -4.423 -2.907 0.013 RESID 24 (A): 0.961 0.225 ----- -4.130 -0.751 0.553 RESID 25 (T): -0.128 -0.225 ----- -2.913 -2.058 0.481 RESID 26 (V): 3.347 -0.409 ----- -1.993 -4.257 0.220 RESID 27 (A): 5.615 -0.330 ----- -0.679 -3.783 -0.627 RESID 28 (R): -0.511 -0.317 ----- -1.258 -1.583 0.336 RESID 29 (K): 6.796 -0.223 ----- -2.881 -3.054 0.115 RESID 30 (G): ----- ----- ----- -3.089 ----- ----- RESID 31 (D): 0.005 -0.081 ----- -2.289 -1.568 0.457 RESID 32 (A): 3.871 0.116 ----- -2.052 -2.077 0.216 RESID 33 (R): -2.656 0.297 ----- -2.544 -2.391 -0.728 RESID 34 (A): 3.666 0.205 ----- -2.832 -2.392 0.738 RESID 35 (G): -2.043 ----- ----- -0.716 ----- -0.340 RESID 36 (A): 2.400 -0.732 ----- -2.040 -4.104 0.904 RESID 37 (V): 0.076 -0.199 ----- ----- -1.618 -0.921 RESID 38 (L): 0.516 0.437 ----- -2.593 -3.304 -0.102 RESID 39 (V): 2.952 0.196 ----- -2.435 -3.156 0.208 RESID 40 (K): 2.668 0.803 ----- -6.926 -4.511 1.254 RESID 41 (A): 2.100 0.017 ----- 1.904 -4.180 1.349 RESID 42 (V): 6.285 -0.026 ----- -0.877 -1.521 1.314 RESID 43 (D): 0.267 -0.262 ----- -3.019 -3.070 0.390 RESID 44 (R): -1.935 -0.227 ----- -1.581 -2.033 0.190 RESID 45 (R): -0.074 -0.071 ----- -2.200 -2.603 0.460 RESID 46 (E): -0.578 -0.003 ----- -3.514 -1.721 -0.937 RESID 47 (G): -1.779 ----- ----- -1.353 ----- 0.261 RESID 48 (T): -0.689 -0.046 ----- -2.372 -2.209 -0.283 RESID 49 (A): 0.199 0.090 ----- -3.192 -1.223 0.249 RESID 50 (R): -2.890 -0.137 ----- -2.084 -0.198 -0.476 RESID 51 (L): 1.153 0.830 ----- -4.072 -0.761 -0.099 RESID 52 (F): 1.518 -0.272 ----- -0.701 -1.389 0.672 RESID 53 (S): 0.825 0.083 ----- -2.476 -1.669 0.498 RESID 54 (E): -0.488 -0.825 ----- -1.848 2.445 0.130 RESID 55 (A): 2.026 -0.193 ----- -2.761 -2.158 0.342 RESID 56 (T): -0.841 -0.363 ----- -2.279 -3.194 -0.100 RESID 57 (R): 1.435 0.082 ----- -4.257 -0.361 0.519 RESID 58 (G): 3.690 ----- ----- -0.485 ----- 0.110 RESID 59 (D): 0.087 -0.143 ----- -3.098 -3.634 0.279 RESID 60 (G): -0.805 ----- ----- -2.367 ----- 0.072 RESID 61 (E): 1.510 -0.269 ----- -0.319 -3.905 -0.325 RESID 62 (R): -1.942 0.154 ----- -3.931 -1.916 -0.424 RESID 63 (F): -0.038 0.131 ----- -1.923 -2.358 -0.092 RESID 64 (W): -3.272 -0.056 ----- -2.426 0.319 0.279 RESID 65 (M): -4.089 0.190 ----- -4.083 -2.178 0.255 RESID 66 (Q): 0.136 0.387 ----- -2.785 -0.152 0.125 RESID 67 (P): ----- -0.221 ----- -2.918 -2.234 ----- RESID 68 (V): -1.979 -0.107 ----- -4.164 -0.402 0.728 RESID 69 (R): -2.147 -0.038 ----- -3.672 -2.028 -0.017 RESID 70 (S): -0.203 -0.149 ----- -2.845 -1.997 -0.177 RESID 71 (T): 0.962 0.594 ----- -3.142 -2.757 0.041 RESID 72 (F): 1.431 0.479 ----- -4.513 -2.655 0.999 RESID 73 (E): 4.043 -0.494 ----- -1.238 6.038 -0.056 RESID 74 (P): ----- ----- ----- ----- -2.162 ----- RESID 75 (D): -2.943 -0.172 ----- -2.208 -2.886 -0.568 RESID 76 (L): 3.937 -0.393 ----- -1.521 -4.771 0.242 RESID 77 (D): -0.725 -0.398 ----- -1.800 -4.350 0.466 RESID 78 (A): -0.877 0.074 ----- -2.644 -2.912 -0.619 RESID 79 (Y): -0.355 -0.184 ----- -2.532 -2.524 -0.387 RESID 80 (A): 1.941 -0.325 ----- -2.429 -2.880 0.329 RESID 81 (E): 0.430 -0.117 ----- -2.238 -2.777 0.523 RESID 82 (R): 0.960 -0.278 ----- -2.064 -5.177 -0.367 RESID 83 (A): 1.249 -0.196 ----- -2.650 -2.643 0.114 RESID 84 (A): 0.277 0.151 ----- -3.685 -3.276 -0.186 RESID 85 (R): 1.292 -0.345 ----- -1.948 -3.374 -0.586 RESID 86 (I): -0.167 -0.426 ----- -1.109 -3.749 -0.457 RESID 87 (D): -4.245 0.206 ----- -6.199 -2.915 0.042 RESID 88 (P): ----- 0.197 ----- -3.588 -2.564 ----- RESID 89 (D): 2.692 -0.097 ----- ----- -2.546 -0.327 RESID 90 (I): -2.344 -0.039 ----- 0.274 -1.991 -1.057 RESID 91 (W): -4.740 0.172 ----- -4.502 -1.976 0.167 RESID 92 (V): -2.823 0.421 ----- -1.979 -3.193 0.416 RESID 93 (V): 2.718 -0.102 ----- -3.337 -1.836 0.677 RESID 94 (E): -0.485 0.232 ----- -2.901 -2.800 0.083 RESID 95 (I): 0.398 -0.074 ----- -1.530 -1.452 1.102 RESID 96 (E): 2.087 0.411 ----- -2.606 -2.440 0.390 RESID 97 (D): -0.863 0.317 ----- -1.295 2.672 0.685 RESID 98 (R): 8.580 -0.054 ----- -2.521 -3.165 0.475 RESID 99 (D): -1.705 0.152 ----- -1.991 -0.498 -1.018 RESID 100 (G): -0.816 ----- ----- -1.343 ----- -0.334 RESID 101 (R): 2.903 -0.980 ----- -0.537 -4.127 1.337 RESID 102 (H): -5.013 -0.193 ----- -4.330 -1.819 -2.550 RESID 103 (F): -9.781 -0.752 ----- -0.495 -3.090 -1.120 RESID 104 (L): 5.144 -0.017 ----- -3.493 -4.064 2.863 RESID 105 (T): 1.434 -0.217 ----- -2.524 -2.994 0.806 RESID 106 (E): 2.338 -0.110 ----- ----- -7.545 -0.678 RESID 107 (P): ----- -0.352 ----- -1.224 -2.645 ----- RESID 108 (V): -0.890 ----- ----- -3.197 -1.791 -0.136 RESID 109 (E): 1.743 0.076 ----- -2.808 -2.677 0.489 DATA CS_STAT_INFO N RMS: 2.733 ppm Count: 102 Average Difference: -0.363 +/- 2.723 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 98 Average Difference: 0.072 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.820 ppm Count: 104 Average Difference: 2.342 +/- 1.578 ppm DATA CS_STAT_INFO CB RMS: 2.830 ppm Count: 100 Average Difference: 2.329 +/- 1.617 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 102 Average Difference: -0.112 +/- 0.682 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.380 4.380 4.622 -0.242 RESID 2 (M): CA 52.819 52.819 55.149 -2.330 RESID 2 (M): CB 30.830 30.830 33.566 -2.736 RESID 3 (L): N 123.960 123.960 124.451 -0.491 RESID 3 (L): HA 4.290 4.290 4.591 -0.301 RESID 3 (L): CA 52.670 52.670 54.742 -2.072 RESID 3 (L): CB 39.928 39.928 42.356 -2.428 RESID 3 (L): H 8.399 8.399 8.536 -0.137 RESID 4 (L): N 123.372 123.372 121.841 1.531 RESID 4 (L): HA 4.457 4.457 3.980 0.477 RESID 4 (L): CA 51.647 51.647 55.118 -3.471 RESID 4 (L): CB 41.002 41.002 41.883 -0.881 RESID 4 (L): H 8.134 8.134 8.136 -0.002 RESID 5 (S): N 117.439 117.439 117.685 -0.246 RESID 5 (S): HA 4.628 4.628 4.265 0.363 RESID 5 (S): CA 56.192 56.192 57.406 -1.214 RESID 5 (S): CB 61.291 61.291 64.643 -3.352 RESID 5 (S): H 8.075 8.075 7.844 0.231 RESID 6 (T): N 121.297 121.297 117.491 3.806 RESID 6 (T): HA 3.713 3.713 3.764 -0.051 RESID 6 (T): CA 64.981 64.981 66.885 -1.905 RESID 6 (T): CB 65.860 65.860 68.279 -2.419 RESID 6 (T): H 7.681 7.681 8.242 -0.561 RESID 7 (D): N 119.550 119.550 120.594 -1.044 RESID 7 (D): HA 3.742 3.742 3.664 0.078 RESID 7 (D): CA 54.997 54.997 56.621 -1.624 RESID 7 (D): CB 36.792 36.792 39.423 -2.631 RESID 7 (D): H 9.044 9.044 7.607 1.437 RESID 8 (I): N 123.495 123.495 120.745 2.750 RESID 8 (I): HA 3.721 3.721 3.668 0.053 RESID 8 (I): CA 60.975 60.975 63.566 -2.591 RESID 8 (I): CB 35.127 35.127 36.315 -1.188 RESID 8 (I): H 7.749 7.749 7.566 0.183 RESID 9 (W): N 124.446 124.446 119.746 4.700 RESID 9 (W): HA 3.844 3.844 4.327 -0.483 RESID 9 (W): CA 60.136 60.136 60.577 -0.441 RESID 9 (W): CB 26.975 26.975 28.245 -1.270 RESID 9 (W): H 8.232 8.232 7.199 1.033 RESID 10 (V): N 121.207 121.207 119.891 1.316 RESID 10 (V): HA 3.165 3.165 3.644 -0.479 RESID 10 (V): CA 64.235 64.235 66.652 -2.417 RESID 10 (V): CB 29.016 29.016 30.890 -1.874 RESID 10 (V): H 9.240 9.240 7.637 1.603 RESID 11 (A): N 120.679 120.679 122.181 -1.502 RESID 11 (A): HA 3.849 3.849 4.021 -0.172 RESID 11 (A): CA 52.479 52.479 55.324 -2.845 RESID 11 (A): CB 15.145 15.145 17.987 -2.842 RESID 11 (A): H 7.718 7.718 8.209 -0.491 RESID 12 (A): N 120.217 120.217 121.512 -1.295 RESID 12 (A): HA 3.905 3.905 4.114 -0.209 RESID 12 (A): CA 51.996 51.996 54.790 -2.794 RESID 12 (A): CB 14.939 14.939 18.490 -3.551 RESID 12 (A): H 7.642 7.642 8.133 -0.491 RESID 13 (L): N 122.821 122.821 121.484 1.337 RESID 13 (L): HA 3.545 3.545 4.076 -0.531 RESID 13 (L): CA 55.541 55.541 57.538 -1.997 RESID 13 (L): CB 38.449 38.449 41.401 -2.952 RESID 13 (L): H 7.320 7.320 8.469 -1.149 RESID 14 (I): N 117.258 117.258 117.791 -0.533 RESID 14 (I): HA 3.052 3.052 3.583 -0.531 RESID 14 (I): CA 62.205 62.205 64.490 -2.285 RESID 14 (I): CB 34.777 34.777 36.413 -1.636 RESID 14 (I): H 8.105 8.105 8.560 -0.455 RESID 15 (R): N 117.921 117.921 119.767 -1.846 RESID 15 (R): HA 3.960 3.960 3.983 -0.023 RESID 15 (R): CA 56.068 56.068 59.487 -3.419 RESID 15 (R): CB 27.302 27.302 29.812 -2.510 RESID 15 (R): H 7.574 7.574 7.464 0.110 RESID 16 (R): N 118.635 118.635 119.538 -0.903 RESID 16 (R): HA 3.701 3.701 3.800 -0.099 RESID 16 (R): CA 57.654 57.654 59.009 -1.355 RESID 16 (R): CB 28.131 28.131 29.739 -1.608 RESID 16 (R): H 7.832 7.832 8.154 -0.322 RESID 17 (A): N 122.335 122.335 121.089 1.246 RESID 17 (A): HA 3.052 3.052 2.725 0.327 RESID 17 (A): CA 62.360 62.360 54.547 7.813 RESID 17 (A): CB 15.553 15.553 18.077 -2.524 RESID 17 (A): H 7.856 7.856 7.994 -0.138 RESID 18 (E): N 118.223 118.223 118.609 -0.386 RESID 18 (E): HA 3.991 3.991 4.144 -0.153 RESID 18 (E): CA 56.489 56.489 58.445 -1.956 RESID 18 (E): CB 26.786 26.786 29.454 -2.668 RESID 18 (E): H 8.303 8.303 7.721 0.582 RESID 19 (L): N 122.454 122.454 120.231 2.223 RESID 19 (L): HA 4.004 4.004 4.051 -0.046 RESID 19 (L): CA 54.857 54.857 56.540 -1.683 RESID 19 (L): CB 39.115 39.115 41.880 -2.765 RESID 19 (L): H 8.402 8.402 8.074 0.328 RESID 20 (G): N 105.446 105.446 105.647 -0.201 RESID 20 (G): CA 42.743 42.743 45.733 -2.990 RESID 20 (G): H 7.468 7.468 7.551 -0.083 RESID 21 (G): N 107.714 107.714 107.805 -0.091 RESID 21 (G): CA 42.627 42.627 44.402 -1.775 RESID 21 (G): H 7.754 7.754 7.505 0.249 RESID 22 (A): N 123.725 123.725 123.432 0.293 RESID 22 (A): HA 4.664 4.664 4.299 0.365 RESID 22 (A): CA 48.238 48.238 52.028 -3.790 RESID 22 (A): CB 19.283 19.283 20.194 -0.910 RESID 22 (A): H 8.012 8.012 7.415 0.597 RESID 23 (F): N 117.564 117.564 121.025 -3.461 RESID 23 (F): HA 4.839 4.839 4.609 0.230 RESID 23 (F): CA 53.762 53.762 58.181 -4.419 RESID 23 (F): CB 38.656 38.656 41.329 -2.673 RESID 23 (F): H 8.128 8.128 8.111 0.017 RESID 24 (A): N 128.638 128.638 127.851 0.787 RESID 24 (A): HA 5.452 5.452 5.235 0.217 RESID 24 (A): CA 47.511 47.511 51.097 -3.586 RESID 24 (A): CB 21.378 21.378 22.509 -1.131 RESID 24 (A): H 8.542 8.542 7.973 0.569 RESID 25 (T): N 115.207 115.207 113.294 1.913 RESID 25 (T): HA 4.394 4.394 4.363 0.031 RESID 25 (T): CA 57.830 57.830 62.000 -4.170 RESID 25 (T): CB 69.095 69.095 70.802 -1.707 RESID 25 (T): H 9.003 9.003 8.650 0.353 RESID 26 (V): N 125.712 125.712 124.069 1.643 RESID 26 (V): HA 4.182 4.182 4.867 -0.685 RESID 26 (V): CA 60.486 60.486 60.529 -0.043 RESID 26 (V): CB 28.548 28.548 32.309 -3.761 RESID 26 (V): H 8.739 8.739 8.526 0.213 RESID 27 (A): N 134.206 134.206 131.098 3.108 RESID 27 (A): HA 4.245 4.245 4.295 -0.050 RESID 27 (A): CA 50.742 50.742 53.277 -2.535 RESID 27 (A): CB 16.531 16.531 19.567 -3.036 RESID 27 (A): H 8.412 8.412 8.584 -0.172 RESID 28 (R): N 117.751 117.751 117.941 -0.190 RESID 28 (R): HA 4.208 4.208 4.419 -0.211 RESID 28 (R): CA 53.658 53.658 55.591 -1.933 RESID 28 (R): CB 31.000 31.000 34.017 -3.017 RESID 28 (R): H 8.090 8.090 7.363 0.727 RESID 29 (K): N 128.417 128.417 124.589 3.828 RESID 29 (K): HA 3.109 3.109 3.507 -0.398 RESID 29 (K): CA 52.792 52.792 54.206 -1.414 RESID 29 (K): CB 30.289 30.289 33.248 -2.959 RESID 29 (K): H 8.536 8.536 8.449 0.087 RESID 30 (G): CA 40.858 40.858 43.862 -3.004 RESID 31 (D): N 120.477 120.477 121.262 -0.785 RESID 31 (D): HA 4.504 4.504 4.593 -0.089 RESID 31 (D): CA 52.637 52.637 54.402 -1.765 RESID 31 (D): CB 40.350 40.350 39.834 0.516 RESID 31 (D): H 8.445 8.445 8.798 -0.353 RESID 32 (A): N 133.865 133.865 122.134 11.731 RESID 32 (A): HA 4.369 4.369 4.169 0.200 RESID 32 (A): CA 53.287 53.287 54.652 -1.365 RESID 32 (A): CB 17.055 17.055 18.249 -1.194 RESID 32 (A): H 9.236 9.236 8.808 0.428 RESID 33 (R): N 113.991 113.991 115.067 -1.076 RESID 33 (R): HA 4.414 4.414 4.373 0.041 RESID 33 (R): CA 55.785 55.785 56.766 -0.981 RESID 33 (R): CB 28.183 28.183 33.069 -4.886 RESID 33 (R): H 7.913 7.913 8.235 -0.322 RESID 34 (A): N 120.593 120.593 122.512 -1.919 RESID 34 (A): HA 4.674 4.674 4.632 0.042 RESID 34 (A): CA 48.536 48.536 51.281 -2.745 RESID 34 (A): CB 17.814 17.814 19.812 -1.998 RESID 34 (A): H 8.306 8.306 7.503 0.803 RESID 35 (G): N 107.349 107.349 108.270 -0.921 RESID 35 (G): CA 44.450 44.450 44.291 0.159 RESID 35 (G): H 7.715 7.715 7.642 0.073 RESID 36 (A): N 127.073 127.073 127.112 -0.039 RESID 36 (A): HA 4.358 4.358 4.745 -0.387 RESID 36 (A): CA 49.141 49.141 51.740 -2.599 RESID 36 (A): CB 16.967 16.967 21.033 -4.066 RESID 36 (A): H 8.935 8.935 8.217 0.718 RESID 37 (V): N 116.903 116.903 117.646 -0.743 RESID 37 (V): HA 4.749 4.749 4.990 -0.241 RESID 37 (V): CB 33.582 33.582 35.345 -1.763 RESID 37 (V): H 7.830 7.830 8.327 -0.497 RESID 38 (L): N 126.366 126.366 124.981 1.385 RESID 38 (L): HA 5.531 5.531 5.216 0.315 RESID 38 (L): CA 50.875 50.875 53.467 -2.592 RESID 38 (L): CB 41.970 41.970 44.423 -2.453 RESID 38 (L): H 8.926 8.926 9.231 -0.305 RESID 39 (V): N 121.843 121.843 120.741 1.102 RESID 39 (V): HA 4.879 4.879 4.727 0.152 RESID 39 (V): CA 58.343 58.343 60.415 -2.072 RESID 39 (V): CB 32.192 32.192 34.344 -2.152 RESID 39 (V): H 8.819 8.819 8.391 0.428 RESID 40 (K): N 129.592 129.592 126.817 2.775 RESID 40 (K): HA 5.279 5.279 4.690 0.589 RESID 40 (K): CA 47.991 47.991 54.808 -6.817 RESID 40 (K): CB 31.682 31.682 35.601 -3.919 RESID 40 (K): H 9.438 9.438 8.896 0.542 RESID 41 (A): N 131.659 131.659 131.167 0.492 RESID 41 (A): HA 5.249 5.249 5.044 0.205 RESID 41 (A): CA 51.816 51.816 51.013 0.803 RESID 41 (A): CB 17.645 17.645 20.803 -3.158 RESID 41 (A): H 9.349 9.349 8.962 0.387 RESID 42 (V): N 127.668 127.668 123.134 4.534 RESID 42 (V): HA 4.269 4.269 4.003 0.266 RESID 42 (V): CA 59.621 59.621 62.306 -2.685 RESID 42 (V): CB 31.878 31.878 33.684 -1.806 RESID 42 (V): H 9.517 9.517 8.327 1.190 RESID 43 (D): N 127.524 127.524 124.707 2.817 RESID 43 (D): HA 4.886 4.886 5.189 -0.303 RESID 43 (D): CA 49.630 49.630 52.463 -2.833 RESID 43 (D): CB 38.527 38.527 41.038 -2.511 RESID 43 (D): H 8.821 8.821 8.452 0.369 RESID 44 (R): N 123.676 123.676 124.437 -0.761 RESID 44 (R): HA 4.095 4.095 4.088 0.007 RESID 44 (R): CA 54.671 54.671 58.174 -3.503 RESID 44 (R): CB 28.094 28.094 30.252 -2.158 RESID 44 (R): H 8.435 8.435 8.261 0.174 RESID 45 (R): N 120.486 120.486 119.493 0.993 RESID 45 (R): HA 4.131 4.131 4.148 -0.017 RESID 45 (R): CA 56.607 56.607 58.516 -1.909 RESID 45 (R): CB 28.064 28.064 30.447 -2.383 RESID 45 (R): H 8.551 8.551 8.024 0.527 RESID 46 (E): N 116.189 116.189 116.223 -0.034 RESID 46 (E): HA 4.253 4.253 4.232 0.021 RESID 46 (E): CA 53.438 53.438 57.335 -3.897 RESID 46 (E): CB 28.616 28.616 30.589 -1.973 RESID 46 (E): H 7.918 7.918 8.649 -0.731 RESID 47 (G): N 108.218 108.218 106.978 1.240 RESID 47 (G): CA 43.970 43.970 44.816 -0.846 RESID 47 (G): H 8.159 8.159 8.599 -0.440 RESID 48 (T): N 109.683 109.683 111.543 -1.860 RESID 48 (T): HA 4.639 4.639 4.524 0.115 RESID 48 (T): CA 57.215 57.215 59.658 -2.443 RESID 48 (T): CB 69.275 69.275 70.553 -1.278 RESID 48 (T): H 7.485 7.485 7.549 -0.064 RESID 49 (A): N 122.571 122.571 121.759 0.812 RESID 49 (A): HA 5.156 5.156 4.656 0.500 RESID 49 (A): CA 48.011 48.011 51.664 -3.654 RESID 49 (A): CB 21.004 21.004 21.798 -0.794 RESID 49 (A): H 8.530 8.530 8.493 0.037 RESID 50 (R): N 115.654 115.654 120.019 -4.365 RESID 50 (R): HA 4.640 4.640 4.679 -0.039 RESID 50 (R): CA 51.506 51.506 55.412 -3.906 RESID 50 (R): CB 33.832 33.832 34.682 -0.850 RESID 50 (R): H 8.168 8.168 7.900 0.268 RESID 51 (L): N 122.400 122.400 121.607 0.793 RESID 51 (L): HA 5.274 5.274 4.574 0.700 RESID 51 (L): CA 50.376 50.376 54.144 -3.768 RESID 51 (L): CB 44.159 44.159 45.804 -1.645 RESID 51 (L): H 8.213 8.213 8.275 -0.062 RESID 52 (F): N 124.579 124.579 120.717 3.862 RESID 52 (F): HA 5.550 5.550 5.690 -0.140 RESID 52 (F): CA 53.674 53.674 55.849 -2.175 RESID 52 (F): CB 40.619 40.619 43.392 -2.773 RESID 52 (F): H 9.546 9.546 9.233 0.313 RESID 53 (S): N 115.953 115.953 114.845 1.108 RESID 53 (S): HA 5.267 5.267 5.485 -0.218 RESID 53 (S): CA 53.513 53.513 56.362 -2.849 RESID 53 (S): CB 64.255 64.255 66.448 -2.193 RESID 53 (S): H 9.727 9.727 9.010 0.717 RESID 54 (E): N 124.987 124.987 123.285 1.702 RESID 54 (E): HA 3.608 3.608 4.305 -0.697 RESID 54 (E): CA 53.317 53.317 55.500 -2.183 RESID 54 (E): CB 32.677 32.677 30.511 2.167 RESID 54 (E): H 8.431 8.431 8.149 0.282 RESID 55 (A): N 127.789 127.789 121.182 6.607 RESID 55 (A): HA 4.260 4.260 4.371 -0.111 RESID 55 (A): CA 48.005 48.005 50.999 -2.994 RESID 55 (A): CB 19.682 19.682 21.342 -1.660 RESID 55 (A): H 8.430 8.430 7.603 0.827 RESID 56 (T): N 111.341 111.341 111.342 -0.001 RESID 56 (T): HA 5.038 5.038 5.267 -0.229 RESID 56 (T): CA 58.078 58.078 60.715 -2.637 RESID 56 (T): CB 68.505 68.505 71.898 -3.393 RESID 56 (T): H 7.923 7.923 8.032 -0.109 RESID 57 (R): N 124.295 124.295 122.319 1.976 RESID 57 (R): HA 4.587 4.587 4.591 -0.004 RESID 57 (R): CA 52.325 52.325 55.596 -3.271 RESID 57 (R): CB 29.667 29.667 30.985 -1.318 RESID 57 (R): H 9.054 9.054 8.809 0.245 RESID 58 (G): N 109.220 109.220 108.426 0.794 RESID 58 (G): CA 44.596 44.596 46.306 -1.710 RESID 58 (G): H 8.706 8.706 8.764 -0.058 RESID 59 (D): N 120.555 120.555 119.389 1.166 RESID 59 (D): HA 4.586 4.586 4.698 -0.112 RESID 59 (D): CA 50.369 50.369 53.482 -3.113 RESID 59 (D): CB 37.397 37.397 41.377 -3.980 RESID 59 (D): H 8.194 8.194 7.770 0.424 RESID 60 (G): N 107.833 107.833 109.152 -1.319 RESID 60 (G): CA 42.913 42.913 45.617 -2.704 RESID 60 (G): H 7.999 7.999 7.800 0.199 RESID 61 (E): N 121.205 121.205 119.604 1.601 RESID 61 (E): HA 4.186 4.186 4.283 -0.097 RESID 61 (E): CA 53.994 53.994 55.533 -1.539 RESID 61 (E): CB 27.931 27.931 30.328 -2.397 RESID 61 (E): H 7.910 7.910 8.203 -0.293 RESID 62 (R): N 125.261 125.261 128.144 -2.883 RESID 62 (R): HA 4.812 4.812 4.990 -0.178 RESID 62 (R): CA 52.887 52.887 56.169 -3.282 RESID 62 (R): CB 28.918 28.918 31.872 -2.954 RESID 62 (R): H 8.219 8.219 8.466 -0.247 RESID 63 (F): N 120.777 120.777 120.016 0.761 RESID 63 (F): HA 4.879 4.879 4.698 0.181 RESID 63 (F): CA 52.800 52.800 55.456 -2.656 RESID 63 (F): CB 39.163 39.163 40.092 -0.929 RESID 63 (F): H 8.431 8.431 8.086 0.345 RESID 64 (W): N 119.550 119.550 121.789 -2.239 RESID 64 (W): HA 5.026 5.026 5.044 -0.018 RESID 64 (W): CA 53.189 53.189 56.143 -2.954 RESID 64 (W): CB 29.883 29.883 29.642 0.241 RESID 64 (W): H 8.914 8.914 8.660 0.254 RESID 65 (M): N 118.324 118.324 121.120 -2.796 RESID 65 (M): HA 5.156 5.156 5.124 0.032 RESID 65 (M): CA 50.438 50.438 53.924 -3.486 RESID 65 (M): CB 32.296 32.296 35.729 -3.433 RESID 65 (M): H 9.282 9.282 9.020 0.262 RESID 66 (Q): N 119.469 119.469 119.776 -0.307 RESID 66 (Q): HA 5.514 5.514 4.886 0.628 RESID 66 (Q): CA 49.965 49.965 52.761 -2.796 RESID 66 (Q): CB 28.500 28.500 28.607 -0.107 RESID 66 (Q): H 8.785 8.785 8.765 0.020 RESID 67 (P): HA 4.121 4.121 4.305 -0.184 RESID 67 (P): CA 60.866 60.866 63.849 -2.983 RESID 67 (P): CB 30.037 30.037 32.327 -2.290 RESID 68 (V): N 119.433 119.433 119.031 0.402 RESID 68 (V): HA 3.959 3.959 4.000 -0.041 RESID 68 (V): CA 57.834 57.834 61.178 -3.344 RESID 68 (V): CB 31.032 31.032 32.733 -1.702 RESID 68 (V): H 8.464 8.464 7.654 0.810 RESID 69 (R): N 127.119 127.119 125.496 1.623 RESID 69 (R): HA 4.336 4.336 4.566 -0.230 RESID 69 (R): CA 51.812 51.812 55.051 -3.239 RESID 69 (R): CB 25.923 25.923 29.013 -3.090 RESID 69 (R): H 8.519 8.519 8.406 0.113 RESID 70 (S): N 115.574 115.574 117.030 -1.456 RESID 70 (S): HA 4.598 4.598 4.617 -0.019 RESID 70 (S): CA 54.127 54.127 57.996 -3.869 RESID 70 (S): CB 62.189 62.189 65.764 -3.575 RESID 70 (S): H 7.955 7.955 7.774 0.181 RESID 71 (T): N 114.592 114.592 117.774 -3.182 RESID 71 (T): HA 5.244 5.244 4.542 0.702 RESID 71 (T): CA 58.147 58.147 61.249 -3.102 RESID 71 (T): CB 66.895 66.895 69.078 -2.183 RESID 71 (T): H 8.285 8.285 8.477 -0.192 RESID 72 (F): N 125.101 125.101 122.321 2.780 RESID 72 (F): HA 4.941 4.941 4.697 0.244 RESID 72 (F): CA 53.135 53.135 54.677 -1.542 RESID 72 (F): CB 36.931 36.931 41.827 -4.896 RESID 72 (F): H 8.649 8.649 8.062 0.587 RESID 73 (E): N 129.014 129.014 126.045 2.969 RESID 73 (E): HA 3.551 3.551 4.054 -0.503 RESID 73 (E): CA 59.415 59.415 62.148 -2.733 RESID 73 (E): CB 33.892 33.892 28.396 5.496 RESID 73 (E): H 9.018 9.018 9.296 -0.278 RESID 74 (P): CB 29.097 29.097 30.975 -1.878 RESID 75 (D): N 116.246 116.246 118.128 -1.882 RESID 75 (D): HA 4.450 4.450 4.740 -0.290 RESID 75 (D): CA 54.550 54.550 55.410 -0.860 RESID 75 (D): CB 37.741 37.741 42.157 -4.416 RESID 75 (D): H 7.493 7.493 7.984 -0.491 RESID 76 (L): N 121.503 121.503 120.108 1.395 RESID 76 (L): HA 3.986 3.986 4.139 -0.153 RESID 76 (L): CA 54.244 54.244 58.379 -4.135 RESID 76 (L): CB 37.239 37.239 41.519 -4.280 RESID 76 (L): H 7.651 7.651 8.132 -0.481 RESID 77 (D): N 120.554 120.554 120.016 0.538 RESID 77 (D): HA 4.291 4.291 4.409 -0.118 RESID 77 (D): CA 54.695 54.695 57.364 -2.669 RESID 77 (D): CB 37.194 37.194 40.866 -3.672 RESID 77 (D): H 8.117 8.117 8.548 -0.431 RESID 78 (A): N 121.953 121.953 121.991 -0.038 RESID 78 (A): HA 4.143 4.143 4.068 0.075 RESID 78 (A): CA 52.370 52.370 54.637 -2.267 RESID 78 (A): CB 15.399 15.399 18.173 -2.774 RESID 78 (A): H 7.904 7.904 7.911 -0.007 RESID 79 (Y): N 119.746 119.746 120.475 -0.729 RESID 79 (Y): HA 3.889 3.889 4.062 -0.173 RESID 79 (Y): CA 59.385 59.385 60.156 -0.770 RESID 79 (Y): CB 35.811 35.811 37.878 -2.067 RESID 79 (Y): H 7.422 7.422 8.244 -0.822 RESID 80 (A): N 122.107 122.107 120.199 1.908 RESID 80 (A): HA 3.770 3.770 3.619 0.151 RESID 80 (A): CA 52.530 52.530 55.047 -2.517 RESID 80 (A): CB 15.378 15.378 18.149 -2.771 RESID 80 (A): H 8.376 8.376 7.788 0.588 RESID 81 (E): N 118.620 118.620 117.828 0.792 RESID 81 (E): HA 3.844 3.844 3.949 -0.105 RESID 81 (E): CA 56.713 56.713 58.917 -2.204 RESID 81 (E): CB 26.879 26.879 29.566 -2.687 RESID 81 (E): H 8.149 8.149 7.524 0.625 RESID 82 (R): N 120.032 120.032 119.893 0.139 RESID 82 (R): HA 3.748 3.748 4.065 -0.317 RESID 82 (R): CA 56.787 56.787 59.100 -2.313 RESID 82 (R): CB 25.153 25.153 30.328 -5.175 RESID 82 (R): H 7.535 7.535 8.213 -0.678 RESID 83 (A): N 122.089 122.089 121.559 0.530 RESID 83 (A): HA 3.708 3.708 4.096 -0.388 RESID 83 (A): CA 52.325 52.325 54.935 -2.610 RESID 83 (A): CB 15.669 15.669 18.284 -2.615 RESID 83 (A): H 8.467 8.467 8.357 0.110 RESID 84 (A): N 118.529 118.529 118.622 -0.093 RESID 84 (A): HA 4.242 4.242 4.327 -0.085 RESID 84 (A): CA 49.989 49.989 53.624 -3.635 RESID 84 (A): CB 15.181 15.181 18.422 -3.241 RESID 84 (A): H 7.517 7.517 7.454 0.063 RESID 85 (R): N 117.478 117.478 117.191 0.287 RESID 85 (R): HA 3.987 3.987 4.154 -0.167 RESID 85 (R): CA 55.691 55.691 58.215 -2.524 RESID 85 (R): CB 27.586 27.586 30.694 -3.108 RESID 85 (R): H 7.278 7.278 7.506 -0.228 RESID 86 (I): N 118.079 118.079 116.724 1.355 RESID 86 (I): HA 3.747 3.747 4.188 -0.441 RESID 86 (I): CA 60.531 60.531 61.347 -0.816 RESID 86 (I): CB 36.213 36.213 39.656 -3.443 RESID 86 (I): H 7.286 7.286 7.582 -0.296 RESID 87 (D): N 117.833 117.833 121.364 -3.531 RESID 87 (D): HA 4.980 4.980 5.171 -0.191 RESID 87 (D): CA 47.642 47.642 51.502 -3.860 RESID 87 (D): CB 39.176 39.176 41.431 -2.255 RESID 87 (D): H 7.973 7.973 7.948 0.025 RESID 88 (P): HA 4.641 4.641 4.224 0.417 RESID 88 (P): CA 60.549 60.549 64.522 -3.973 RESID 88 (P): CB 29.559 29.559 32.017 -2.458 RESID 89 (D): N 120.189 120.189 115.180 5.009 RESID 89 (D): HA 4.686 4.686 4.500 0.186 RESID 89 (D): CB 39.373 39.373 40.220 -0.847 RESID 89 (D): H 7.960 7.960 8.635 -0.675 RESID 90 (I): N 120.372 120.372 121.320 -0.948 RESID 90 (I): HA 4.555 4.555 4.365 0.190 RESID 90 (I): CA 60.022 60.022 61.247 -1.225 RESID 90 (I): CB 38.198 38.198 39.584 -1.386 RESID 90 (I): H 7.234 7.234 7.339 -0.105 RESID 91 (W): N 122.596 122.596 127.685 -5.089 RESID 91 (W): HA 4.889 4.889 5.031 -0.142 RESID 91 (W): CA 52.667 52.667 56.322 -3.655 RESID 91 (W): CB 28.630 28.630 31.508 -2.878 RESID 91 (W): H 9.295 9.295 8.861 0.434 RESID 92 (V): N 118.958 118.958 124.068 -5.110 RESID 92 (V): HA 5.148 5.148 4.280 0.868 RESID 92 (V): CA 59.397 59.397 61.754 -2.357 RESID 92 (V): CB 31.825 31.825 33.182 -1.357 RESID 92 (V): H 9.040 9.040 8.879 0.161 RESID 93 (V): N 129.129 129.129 128.946 0.183 RESID 93 (V): HA 4.769 4.769 4.718 0.051 RESID 93 (V): CA 57.315 57.315 60.599 -3.284 RESID 93 (V): CB 32.548 32.548 31.903 0.645 RESID 93 (V): H 9.201 9.201 8.336 0.865 RESID 94 (E): N 126.192 126.192 128.378 -2.186 RESID 94 (E): HA 5.412 5.412 4.475 0.937 RESID 94 (E): CA 51.764 51.764 56.300 -4.535 RESID 94 (E): CB 29.584 29.584 30.808 -1.224 RESID 94 (E): H 9.161 9.161 8.798 0.363 RESID 95 (I): N 125.285 125.285 126.206 -0.921 RESID 95 (I): HA 4.771 4.771 4.572 0.199 RESID 95 (I): CA 57.319 57.319 58.565 -1.246 RESID 95 (I): CB 38.475 38.475 37.745 0.730 RESID 95 (I): H 9.347 9.347 8.827 0.520 RESID 96 (E): N 128.539 128.539 129.077 -0.538 RESID 96 (E): HA 5.155 5.155 4.502 0.653 RESID 96 (E): CA 52.551 52.551 55.468 -2.917 RESID 96 (E): CB 29.061 29.061 29.935 -0.874 RESID 96 (E): H 9.390 9.390 8.999 0.391 RESID 97 (D): N 123.516 123.516 123.337 0.179 RESID 97 (D): HA 5.319 5.319 4.965 0.354 RESID 97 (D): CA 50.769 50.769 51.465 -0.696 RESID 97 (D): CB 45.837 45.837 43.722 2.115 RESID 97 (D): H 8.582 8.582 8.131 0.451 RESID 98 (R): N 127.597 127.597 120.450 7.147 RESID 98 (R): HA 4.071 4.071 4.155 -0.084 RESID 98 (R): CA 56.486 56.486 59.313 -2.827 RESID 98 (R): CB 27.570 27.570 30.629 -3.059 RESID 98 (R): H 8.914 8.914 8.669 0.245 RESID 99 (D): N 115.196 115.196 117.750 -2.554 RESID 99 (D): HA 4.978 4.978 4.525 0.453 RESID 99 (D): CA 51.008 51.008 53.478 -2.470 RESID 99 (D): CB 39.782 39.782 39.144 0.638 RESID 99 (D): H 7.379 7.379 8.057 -0.678 RESID 100 (G): N 106.976 106.976 108.232 -1.256 RESID 100 (G): CA 44.633 44.633 45.610 -0.977 RESID 100 (G): H 7.481 7.481 7.851 -0.370 RESID 101 (R): N 120.072 120.072 120.458 -0.386 RESID 101 (R): HA 3.442 3.442 3.774 -0.332 RESID 101 (R): CA 54.187 54.187 55.987 -1.800 RESID 101 (R): CB 27.859 27.859 29.247 -1.388 RESID 101 (R): H 8.798 8.798 7.890 0.908 RESID 102 (H): N 112.990 112.990 122.864 -9.874 RESID 102 (H): HA 4.353 4.353 4.546 -0.193 RESID 102 (H): CA 51.683 51.683 56.510 -4.827 RESID 102 (H): CB 29.524 29.524 30.229 -0.705 RESID 102 (H): H 5.928 5.928 7.908 -1.980 RESID 103 (F): N 106.623 106.623 115.837 -9.214 RESID 103 (F): HA 3.393 3.393 4.199 -0.806 RESID 103 (F): CA 57.875 57.875 58.570 -0.695 RESID 103 (F): CB 33.351 33.351 36.845 -3.494 RESID 103 (F): H 6.660 6.660 7.825 -1.165 RESID 104 (L): N 123.743 123.743 118.034 5.709 RESID 104 (L): HA 4.248 4.248 4.386 -0.138 RESID 104 (L): CA 52.850 52.850 55.266 -2.416 RESID 104 (L): CB 38.257 38.257 42.479 -4.222 RESID 104 (L): H 10.737 10.737 7.708 3.029 RESID 105 (T): N 113.822 113.822 114.414 -0.592 RESID 105 (T): HA 4.313 4.313 4.478 -0.165 RESID 105 (T): CA 59.658 59.658 62.351 -2.693 RESID 105 (T): CB 66.210 66.210 69.288 -3.078 RESID 105 (T): H 9.213 9.213 8.287 0.926 RESID 106 (E): N 123.871 123.871 121.639 2.232 RESID 106 (E): HA 4.613 4.613 4.721 -0.108 RESID 106 (E): CB 24.135 24.135 31.475 -7.340 RESID 106 (E): H 7.734 7.734 8.384 -0.650 RESID 107 (P): HA 4.264 4.264 4.561 -0.297 RESID 107 (P): CA 61.464 61.464 63.094 -1.630 RESID 107 (P): CB 29.803 29.803 32.673 -2.870 RESID 108 (V): N 120.628 120.628 121.009 -0.381 RESID 108 (V): CA 57.808 57.808 60.056 -2.248 RESID 108 (V): CB 32.190 32.190 34.990 -2.800 RESID 108 (V): H 8.137 8.137 8.172 -0.035 RESID 109 (E): N 128.850 128.850 126.567 2.283 RESID 109 (E): HA 4.439 4.439 4.667 -0.228 RESID 109 (E): CA 53.908 53.908 55.254 -1.345 RESID 109 (E): CB 28.447 28.447 31.994 -3.547 RESID 109 (E): H 9.095 9.095 8.935 0.160 N HA C CA CB H RESID 3 (L): -0.491 -0.301 ----- -2.072 -2.428 -0.137 RESID 4 (L): 1.531 0.477 ----- -3.471 -0.881 -0.002 RESID 5 (S): -0.246 0.363 ----- -1.214 -3.352 0.231 RESID 6 (T): 3.806 -0.051 ----- -1.905 -2.419 -0.561 RESID 7 (D): -1.044 0.078 ----- -1.624 -2.631 1.437 RESID 8 (I): 2.750 0.053 ----- -2.591 -1.188 0.183 RESID 9 (W): 4.700 -0.483 ----- -0.441 -1.270 1.033 RESID 10 (V): 1.316 -0.479 ----- -2.417 -1.874 1.603 RESID 11 (A): -1.502 -0.172 ----- -2.845 -2.842 -0.491 RESID 12 (A): -1.295 -0.209 ----- -2.794 -3.551 -0.491 RESID 13 (L): 1.337 -0.531 ----- -1.997 -2.952 -1.149 RESID 14 (I): -0.533 -0.531 ----- -2.285 -1.636 -0.455 RESID 15 (R): -1.846 -0.023 ----- -3.419 -2.510 0.110 RESID 16 (R): -0.903 -0.099 ----- -1.355 -1.608 -0.322 RESID 17 (A): 1.246 0.327 ----- 7.813 -2.524 -0.138 RESID 18 (E): -0.386 -0.153 ----- -1.956 -2.668 0.582 RESID 19 (L): 2.223 -0.046 ----- -1.683 -2.765 0.328 RESID 20 (G): -0.201 ----- ----- -2.990 ----- -0.083 RESID 21 (G): -0.091 ----- ----- -1.775 ----- 0.249 RESID 22 (A): 0.293 0.365 ----- -3.790 -0.910 0.597 RESID 23 (F): -3.461 0.230 ----- -4.419 -2.673 0.017 RESID 24 (A): 0.787 0.217 ----- -3.586 -1.131 0.569 RESID 25 (T): 1.913 0.031 ----- -4.170 -1.707 0.353 RESID 26 (V): 1.643 -0.685 ----- -0.043 -3.761 0.213 RESID 27 (A): 3.108 -0.050 ----- -2.535 -3.036 -0.172 RESID 28 (R): -0.190 -0.211 ----- -1.933 -3.017 0.727 RESID 29 (K): 3.828 -0.398 ----- -1.414 -2.959 0.087 RESID 30 (G): ----- ----- ----- -3.004 ----- ----- RESID 31 (D): -0.785 -0.089 ----- -1.765 0.516 -0.353 RESID 32 (A): 11.731 0.200 ----- -1.365 -1.194 0.428 RESID 33 (R): -1.076 0.041 ----- -0.981 -4.886 -0.322 RESID 34 (A): -1.919 0.042 ----- -2.745 -1.998 0.803 RESID 35 (G): -0.921 ----- ----- 0.159 ----- 0.073 RESID 36 (A): -0.039 -0.387 ----- -2.599 -4.066 0.718 RESID 37 (V): -0.743 -0.241 ----- ----- -1.763 -0.497 RESID 38 (L): 1.385 0.315 ----- -2.592 -2.453 -0.305 RESID 39 (V): 1.102 0.152 ----- -2.072 -2.152 0.428 RESID 40 (K): 2.775 0.589 ----- -6.817 -3.919 0.542 RESID 41 (A): 0.492 0.205 ----- 0.803 -3.158 0.387 RESID 42 (V): 4.534 0.266 ----- -2.685 -1.806 1.190 RESID 43 (D): 2.817 -0.303 ----- -2.833 -2.511 0.369 RESID 44 (R): -0.761 0.007 ----- -3.503 -2.158 0.174 RESID 45 (R): 0.993 -0.017 ----- -1.909 -2.383 0.527 RESID 46 (E): -0.034 0.021 ----- -3.897 -1.973 -0.731 RESID 47 (G): 1.240 ----- ----- -0.846 ----- -0.440 RESID 48 (T): -1.860 0.115 ----- -2.443 -1.278 -0.064 RESID 49 (A): 0.812 0.500 ----- -3.654 -0.794 0.037 RESID 50 (R): -4.365 -0.039 ----- -3.906 -0.850 0.268 RESID 51 (L): 0.793 0.700 ----- -3.768 -1.645 -0.062 RESID 52 (F): 3.862 -0.140 ----- -2.175 -2.773 0.313 RESID 53 (S): 1.108 -0.218 ----- -2.849 -2.193 0.717 RESID 54 (E): 1.702 -0.697 ----- -2.183 2.167 0.282 RESID 55 (A): 6.607 -0.111 ----- -2.994 -1.660 0.827 RESID 56 (T): -0.001 -0.229 ----- -2.637 -3.393 -0.109 RESID 57 (R): 1.976 -0.004 ----- -3.271 -1.318 0.245 RESID 58 (G): 0.794 ----- ----- -1.710 ----- -0.058 RESID 59 (D): 1.166 -0.112 ----- -3.113 -3.980 0.424 RESID 60 (G): -1.319 ----- ----- -2.704 ----- 0.199 RESID 61 (E): 1.601 -0.097 ----- -1.539 -2.397 -0.293 RESID 62 (R): -2.883 -0.178 ----- -3.282 -2.954 -0.247 RESID 63 (F): 0.761 0.181 ----- -2.656 -0.929 0.345 RESID 64 (W): -2.239 -0.018 ----- -2.954 0.241 0.254 RESID 65 (M): -2.796 0.032 ----- -3.486 -3.433 0.262 RESID 66 (Q): -0.307 0.628 ----- -2.796 -0.107 0.020 RESID 67 (P): ----- -0.184 ----- -2.983 -2.290 ----- RESID 68 (V): 0.402 -0.041 ----- -3.344 -1.702 0.810 RESID 69 (R): 1.623 -0.230 ----- -3.239 -3.090 0.113 RESID 70 (S): -1.456 -0.019 ----- -3.869 -3.575 0.181 RESID 71 (T): -3.182 0.702 ----- -3.102 -2.183 -0.192 RESID 72 (F): 2.780 0.244 ----- -1.542 -4.896 0.587 RESID 73 (E): 2.969 -0.503 ----- -2.733 5.496 -0.278 RESID 74 (P): ----- ----- ----- ----- -1.878 ----- RESID 75 (D): -1.882 -0.290 ----- -0.860 -4.416 -0.491 RESID 76 (L): 1.395 -0.153 ----- -4.135 -4.280 -0.481 RESID 77 (D): 0.538 -0.118 ----- -2.669 -3.672 -0.431 RESID 78 (A): -0.038 0.075 ----- -2.267 -2.774 -0.007 RESID 79 (Y): -0.729 -0.173 ----- -0.770 -2.067 -0.822 RESID 80 (A): 1.908 0.151 ----- -2.517 -2.771 0.588 RESID 81 (E): 0.792 -0.105 ----- -2.204 -2.687 0.625 RESID 82 (R): 0.139 -0.317 ----- -2.313 -5.175 -0.678 RESID 83 (A): 0.530 -0.388 ----- -2.610 -2.615 0.110 RESID 84 (A): -0.093 -0.085 ----- -3.635 -3.241 0.063 RESID 85 (R): 0.287 -0.167 ----- -2.524 -3.108 -0.228 RESID 86 (I): 1.355 -0.441 ----- -0.816 -3.443 -0.296 RESID 87 (D): -3.531 -0.191 ----- -3.860 -2.255 0.025 RESID 88 (P): ----- 0.417 ----- -3.973 -2.458 ----- RESID 89 (D): 5.009 0.186 ----- ----- -0.847 -0.675 RESID 90 (I): -0.948 0.190 ----- -1.225 -1.386 -0.105 RESID 91 (W): -5.089 -0.142 ----- -3.655 -2.878 0.434 RESID 92 (V): -5.110 0.868 ----- -2.357 -1.357 0.161 RESID 93 (V): 0.183 0.051 ----- -3.284 0.645 0.865 RESID 94 (E): -2.186 0.937 ----- -4.535 -1.224 0.363 RESID 95 (I): -0.921 0.199 ----- -1.246 0.730 0.520 RESID 96 (E): -0.538 0.653 ----- -2.917 -0.874 0.391 RESID 97 (D): 0.179 0.354 ----- -0.696 2.115 0.451 RESID 98 (R): 7.147 -0.084 ----- -2.827 -3.059 0.245 RESID 99 (D): -2.554 0.453 ----- -2.470 0.638 -0.678 RESID 100 (G): -1.256 ----- ----- -0.977 ----- -0.370 RESID 101 (R): -0.386 -0.332 ----- -1.800 -1.388 0.908 RESID 102 (H): -9.874 -0.193 ----- -4.827 -0.705 -1.980 RESID 103 (F): -9.214 -0.806 ----- -0.695 -3.494 -1.165 RESID 104 (L): 5.709 -0.138 ----- -2.416 -4.222 3.029 RESID 105 (T): -0.592 -0.165 ----- -2.693 -3.078 0.926 RESID 106 (E): 2.232 -0.108 ----- ----- -7.340 -0.650 RESID 107 (P): ----- -0.297 ----- -1.630 -2.870 ----- RESID 108 (V): -0.381 ----- ----- -2.248 -2.800 -0.035 RESID 109 (E): 2.283 -0.228 ----- -1.345 -3.547 0.160 DATA CS_STAT_INFO N RMS: 2.872 ppm Count: 102 Average Difference: -0.314 +/- 2.869 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 98 Average Difference: 0.019 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.825 ppm Count: 104 Average Difference: 2.383 +/- 1.526 ppm DATA CS_STAT_INFO CB RMS: 2.745 ppm Count: 100 Average Difference: 2.202 +/- 1.647 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 102 Average Difference: -0.124 +/- 0.623 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.380 4.380 4.578 -0.198 RESID 2 (M): CA 52.819 52.819 55.108 -2.288 RESID 2 (M): CB 30.830 30.830 33.126 -2.296 RESID 3 (L): N 123.960 123.960 124.935 -0.975 RESID 3 (L): HA 4.290 4.290 4.746 -0.456 RESID 3 (L): CA 52.670 52.670 54.852 -2.182 RESID 3 (L): CB 39.928 39.928 41.835 -1.907 RESID 3 (L): H 8.399 8.399 8.308 0.091 RESID 4 (L): N 123.372 123.372 121.981 1.391 RESID 4 (L): HA 4.457 4.457 4.928 -0.471 RESID 4 (L): CA 51.647 51.647 54.020 -2.373 RESID 4 (L): CB 41.002 41.002 43.312 -2.310 RESID 4 (L): H 8.134 8.134 8.190 -0.056 RESID 5 (S): N 117.439 117.439 115.912 1.527 RESID 5 (S): HA 4.628 4.628 4.638 -0.010 RESID 5 (S): CA 56.192 56.192 56.455 -0.263 RESID 5 (S): CB 61.291 61.291 65.847 -4.556 RESID 5 (S): H 8.075 8.075 8.319 -0.244 RESID 6 (T): N 121.297 121.297 118.413 2.884 RESID 6 (T): HA 3.713 3.713 1.642 2.071 RESID 6 (T): CA 64.981 64.981 65.946 -0.965 RESID 6 (T): CB 65.860 65.860 67.694 -1.834 RESID 6 (T): H 7.681 7.681 7.903 -0.222 RESID 7 (D): N 119.550 119.550 120.322 -0.772 RESID 7 (D): HA 3.742 3.742 3.536 0.206 RESID 7 (D): CA 54.997 54.997 56.717 -1.720 RESID 7 (D): CB 36.792 36.792 40.078 -3.286 RESID 7 (D): H 9.044 9.044 7.728 1.316 RESID 8 (I): N 123.495 123.495 120.190 3.305 RESID 8 (I): HA 3.721 3.721 3.804 -0.083 RESID 8 (I): CA 60.975 60.975 63.119 -2.144 RESID 8 (I): CB 35.127 35.127 36.548 -1.421 RESID 8 (I): H 7.749 7.749 7.361 0.388 RESID 9 (W): N 124.446 124.446 119.733 4.713 RESID 9 (W): HA 3.844 3.844 4.332 -0.488 RESID 9 (W): CA 60.136 60.136 58.903 1.233 RESID 9 (W): CB 26.975 26.975 27.995 -1.020 RESID 9 (W): H 8.232 8.232 7.933 0.299 RESID 10 (V): N 121.207 121.207 119.718 1.489 RESID 10 (V): HA 3.165 3.165 3.603 -0.438 RESID 10 (V): CA 64.235 64.235 66.179 -1.944 RESID 10 (V): CB 29.016 29.016 30.663 -1.647 RESID 10 (V): H 9.240 9.240 7.789 1.451 RESID 11 (A): N 120.679 120.679 122.325 -1.646 RESID 11 (A): HA 3.849 3.849 3.919 -0.070 RESID 11 (A): CA 52.479 52.479 55.517 -3.038 RESID 11 (A): CB 15.145 15.145 18.012 -2.866 RESID 11 (A): H 7.718 7.718 8.155 -0.437 RESID 12 (A): N 120.217 120.217 121.287 -1.070 RESID 12 (A): HA 3.905 3.905 4.069 -0.164 RESID 12 (A): CA 51.996 51.996 54.792 -2.796 RESID 12 (A): CB 14.939 14.939 18.399 -3.460 RESID 12 (A): H 7.642 7.642 7.550 0.092 RESID 13 (L): N 122.821 122.821 121.086 1.735 RESID 13 (L): HA 3.545 3.545 3.993 -0.448 RESID 13 (L): CA 55.541 55.541 57.967 -2.425 RESID 13 (L): CB 38.449 38.449 41.818 -3.369 RESID 13 (L): H 7.320 7.320 8.218 -0.898 RESID 14 (I): N 117.258 117.258 118.740 -1.482 RESID 14 (I): HA 3.052 3.052 3.586 -0.534 RESID 14 (I): CA 62.205 62.205 64.049 -1.844 RESID 14 (I): CB 34.777 34.777 36.241 -1.464 RESID 14 (I): H 8.105 8.105 8.508 -0.404 RESID 15 (R): N 117.921 117.921 119.103 -1.182 RESID 15 (R): HA 3.960 3.960 3.944 0.016 RESID 15 (R): CA 56.068 56.068 59.924 -3.856 RESID 15 (R): CB 27.302 27.302 29.900 -2.598 RESID 15 (R): H 7.574 7.574 7.808 -0.234 RESID 16 (R): N 118.635 118.635 118.903 -0.268 RESID 16 (R): HA 3.701 3.701 4.111 -0.410 RESID 16 (R): CA 57.654 57.654 58.724 -1.071 RESID 16 (R): CB 28.131 28.131 30.084 -1.953 RESID 16 (R): H 7.832 7.832 8.301 -0.469 RESID 17 (A): N 122.335 122.335 123.357 -1.022 RESID 17 (A): HA 3.052 3.052 2.645 0.407 RESID 17 (A): CA 62.360 62.360 54.684 7.676 RESID 17 (A): CB 15.553 15.553 17.991 -2.438 RESID 17 (A): H 7.856 7.856 8.281 -0.425 RESID 18 (E): N 118.223 118.223 119.395 -1.172 RESID 18 (E): HA 3.991 3.991 4.198 -0.207 RESID 18 (E): CA 56.489 56.489 58.824 -2.335 RESID 18 (E): CB 26.786 26.786 29.489 -2.703 RESID 18 (E): H 8.303 8.303 7.976 0.327 RESID 19 (L): N 122.454 122.454 120.352 2.102 RESID 19 (L): HA 4.004 4.004 4.021 -0.017 RESID 19 (L): CA 54.857 54.857 57.072 -2.215 RESID 19 (L): CB 39.115 39.115 41.865 -2.751 RESID 19 (L): H 8.402 8.402 7.764 0.638 RESID 20 (G): N 105.446 105.446 104.421 1.025 RESID 20 (G): CA 42.743 42.743 45.257 -2.514 RESID 20 (G): H 7.468 7.468 7.576 -0.108 RESID 21 (G): N 107.714 107.714 107.726 -0.012 RESID 21 (G): CA 42.627 42.627 44.500 -1.873 RESID 21 (G): H 7.754 7.754 7.660 0.094 RESID 22 (A): N 123.725 123.725 123.406 0.319 RESID 22 (A): HA 4.664 4.664 4.459 0.205 RESID 22 (A): CA 48.238 48.238 51.488 -3.250 RESID 22 (A): CB 19.283 19.283 20.863 -1.580 RESID 22 (A): H 8.012 8.012 7.530 0.482 RESID 23 (F): N 117.564 117.564 121.099 -3.535 RESID 23 (F): HA 4.839 4.839 4.743 0.096 RESID 23 (F): CA 53.762 53.762 56.832 -3.070 RESID 23 (F): CB 38.656 38.656 40.670 -2.014 RESID 23 (F): H 8.128 8.128 8.277 -0.149 RESID 24 (A): N 128.638 128.638 128.958 -0.320 RESID 24 (A): HA 5.452 5.452 5.305 0.147 RESID 24 (A): CA 47.511 47.511 50.813 -3.302 RESID 24 (A): CB 21.378 21.378 22.287 -0.909 RESID 24 (A): H 8.542 8.542 8.168 0.374 RESID 25 (T): N 115.207 115.207 114.512 0.695 RESID 25 (T): HA 4.394 4.394 4.420 -0.026 RESID 25 (T): CA 57.830 57.830 61.700 -3.869 RESID 25 (T): CB 69.095 69.095 70.718 -1.623 RESID 25 (T): H 9.003 9.003 8.162 0.841 RESID 26 (V): N 125.712 125.712 121.779 3.933 RESID 26 (V): HA 4.182 4.182 5.005 -0.823 RESID 26 (V): CA 60.486 60.486 60.424 0.062 RESID 26 (V): CB 28.548 28.548 33.987 -5.439 RESID 26 (V): H 8.739 8.739 8.339 0.400 RESID 27 (A): N 134.206 134.206 132.007 2.199 RESID 27 (A): HA 4.245 4.245 4.515 -0.270 RESID 27 (A): CA 50.742 50.742 52.282 -1.540 RESID 27 (A): CB 16.531 16.531 20.369 -3.838 RESID 27 (A): H 8.412 8.412 9.136 -0.724 RESID 28 (R): N 117.751 117.751 117.723 0.028 RESID 28 (R): HA 4.208 4.208 4.384 -0.176 RESID 28 (R): CA 53.658 53.658 55.716 -2.058 RESID 28 (R): CB 31.000 31.000 34.173 -3.173 RESID 28 (R): H 8.090 8.090 7.663 0.427 RESID 29 (K): N 128.417 128.417 122.623 5.794 RESID 29 (K): HA 3.109 3.109 3.503 -0.394 RESID 29 (K): CA 52.792 52.792 53.814 -1.022 RESID 29 (K): CB 30.289 30.289 35.035 -4.747 RESID 29 (K): H 8.536 8.536 8.214 0.322 RESID 30 (G): CA 40.858 40.858 43.626 -2.768 RESID 31 (D): N 120.477 120.477 121.536 -1.059 RESID 31 (D): HA 4.504 4.504 4.466 0.038 RESID 31 (D): CA 52.637 52.637 54.695 -2.058 RESID 31 (D): CB 40.350 40.350 40.076 0.274 RESID 31 (D): H 8.445 8.445 8.816 -0.371 RESID 32 (A): N 133.865 133.865 122.142 11.723 RESID 32 (A): HA 4.369 4.369 4.128 0.241 RESID 32 (A): CA 53.287 53.287 54.486 -1.199 RESID 32 (A): CB 17.055 17.055 18.159 -1.104 RESID 32 (A): H 9.236 9.236 8.999 0.237 RESID 33 (R): N 113.991 113.991 115.716 -1.725 RESID 33 (R): HA 4.414 4.414 4.208 0.206 RESID 33 (R): CA 55.785 55.785 58.022 -2.237 RESID 33 (R): CB 28.183 28.183 32.044 -3.861 RESID 33 (R): H 7.913 7.913 8.424 -0.511 RESID 34 (A): N 120.593 120.593 122.165 -1.572 RESID 34 (A): HA 4.674 4.674 4.604 0.070 RESID 34 (A): CA 48.536 48.536 50.704 -2.168 RESID 34 (A): CB 17.814 17.814 20.159 -2.345 RESID 34 (A): H 8.306 8.306 7.466 0.840 RESID 35 (G): N 107.349 107.349 108.272 -0.923 RESID 35 (G): CA 44.450 44.450 44.712 -0.262 RESID 35 (G): H 7.715 7.715 7.512 0.203 RESID 36 (A): N 127.073 127.073 127.231 -0.158 RESID 36 (A): HA 4.358 4.358 4.651 -0.293 RESID 36 (A): CA 49.141 49.141 52.355 -3.213 RESID 36 (A): CB 16.967 16.967 20.223 -3.256 RESID 36 (A): H 8.935 8.935 8.017 0.918 RESID 37 (V): N 116.903 116.903 119.690 -2.787 RESID 37 (V): HA 4.749 4.749 5.429 -0.680 RESID 37 (V): CB 33.582 33.582 35.579 -1.997 RESID 37 (V): H 7.830 7.830 8.324 -0.494 RESID 38 (L): N 126.366 126.366 129.032 -2.666 RESID 38 (L): HA 5.531 5.531 5.340 0.191 RESID 38 (L): CA 50.875 50.875 53.040 -2.165 RESID 38 (L): CB 41.970 41.970 42.977 -1.007 RESID 38 (L): H 8.926 8.926 9.038 -0.112 RESID 39 (V): N 121.843 121.843 125.847 -4.004 RESID 39 (V): HA 4.879 4.879 4.723 0.156 RESID 39 (V): CA 58.343 58.343 60.702 -2.359 RESID 39 (V): CB 32.192 32.192 30.804 1.388 RESID 39 (V): H 8.819 8.819 9.142 -0.323 RESID 40 (K): N 129.592 129.592 128.789 0.803 RESID 40 (K): HA 5.279 5.279 4.459 0.820 RESID 40 (K): CA 47.991 47.991 55.892 -7.901 RESID 40 (K): CB 31.682 31.682 34.474 -2.792 RESID 40 (K): H 9.438 9.438 8.829 0.609 RESID 41 (A): N 131.659 131.659 129.435 2.224 RESID 41 (A): HA 5.249 5.249 5.323 -0.074 RESID 41 (A): CA 51.816 51.816 50.432 1.384 RESID 41 (A): CB 17.645 17.645 22.207 -4.562 RESID 41 (A): H 9.349 9.349 8.736 0.613 RESID 42 (V): N 127.668 127.668 124.634 3.034 RESID 42 (V): HA 4.269 4.269 4.327 -0.058 RESID 42 (V): CA 59.621 59.621 61.043 -1.422 RESID 42 (V): CB 31.878 31.878 33.392 -1.514 RESID 42 (V): H 9.517 9.517 8.918 0.599 RESID 43 (D): N 127.524 127.524 127.769 -0.245 RESID 43 (D): HA 4.886 4.886 4.863 0.023 RESID 43 (D): CA 49.630 49.630 52.635 -3.005 RESID 43 (D): CB 38.527 38.527 42.066 -3.539 RESID 43 (D): H 8.821 8.821 8.714 0.107 RESID 44 (R): N 123.676 123.676 126.936 -3.260 RESID 44 (R): HA 4.095 4.095 4.030 0.065 RESID 44 (R): CA 54.671 54.671 58.000 -3.329 RESID 44 (R): CB 28.094 28.094 30.440 -2.346 RESID 44 (R): H 8.435 8.435 8.300 0.135 RESID 45 (R): N 120.486 120.486 118.208 2.278 RESID 45 (R): HA 4.131 4.131 4.271 -0.140 RESID 45 (R): CA 56.607 56.607 58.196 -1.589 RESID 45 (R): CB 28.064 28.064 30.041 -1.977 RESID 45 (R): H 8.551 8.551 8.446 0.105 RESID 46 (E): N 116.189 116.189 117.715 -1.526 RESID 46 (E): HA 4.253 4.253 4.391 -0.138 RESID 46 (E): CA 53.438 53.438 55.877 -2.439 RESID 46 (E): CB 28.616 28.616 29.982 -1.366 RESID 46 (E): H 7.918 7.918 8.303 -0.385 RESID 47 (G): N 108.218 108.218 109.140 -0.922 RESID 47 (G): CA 43.970 43.970 46.079 -2.109 RESID 47 (G): H 8.159 8.159 7.908 0.251 RESID 48 (T): N 109.683 109.683 111.433 -1.750 RESID 48 (T): HA 4.639 4.639 4.298 0.341 RESID 48 (T): CA 57.215 57.215 60.507 -3.292 RESID 48 (T): CB 69.275 69.275 70.349 -1.073 RESID 48 (T): H 7.485 7.485 7.215 0.270 RESID 49 (A): N 122.571 122.571 121.546 1.025 RESID 49 (A): HA 5.156 5.156 5.025 0.131 RESID 49 (A): CA 48.011 48.011 51.170 -3.159 RESID 49 (A): CB 21.004 21.004 22.517 -1.513 RESID 49 (A): H 8.530 8.530 8.207 0.323 RESID 50 (R): N 115.654 115.654 117.039 -1.385 RESID 50 (R): HA 4.640 4.640 4.726 -0.086 RESID 50 (R): CA 51.506 51.506 53.382 -1.876 RESID 50 (R): CB 33.832 33.832 34.989 -1.157 RESID 50 (R): H 8.168 8.168 8.725 -0.557 RESID 51 (L): N 122.400 122.400 120.407 1.993 RESID 51 (L): HA 5.274 5.274 4.325 0.949 RESID 51 (L): CA 50.376 50.376 53.720 -3.344 RESID 51 (L): CB 44.159 44.159 45.375 -1.216 RESID 51 (L): H 8.213 8.213 8.182 0.031 RESID 52 (F): N 124.579 124.579 121.506 3.073 RESID 52 (F): HA 5.550 5.550 5.735 -0.185 RESID 52 (F): CA 53.674 53.674 55.697 -2.023 RESID 52 (F): CB 40.619 40.619 42.546 -1.927 RESID 52 (F): H 9.546 9.546 8.663 0.883 RESID 53 (S): N 115.953 115.953 115.895 0.058 RESID 53 (S): HA 5.267 5.267 5.781 -0.514 RESID 53 (S): CA 53.513 53.513 56.718 -3.205 RESID 53 (S): CB 64.255 64.255 66.921 -2.666 RESID 53 (S): H 9.727 9.727 9.267 0.460 RESID 54 (E): N 124.987 124.987 123.389 1.598 RESID 54 (E): HA 3.608 3.608 4.357 -0.749 RESID 54 (E): CA 53.317 53.317 55.803 -2.486 RESID 54 (E): CB 32.677 32.677 30.278 2.399 RESID 54 (E): H 8.431 8.431 8.240 0.191 RESID 55 (A): N 127.789 127.789 125.429 2.360 RESID 55 (A): HA 4.260 4.260 4.545 -0.285 RESID 55 (A): CA 48.005 48.005 51.014 -3.010 RESID 55 (A): CB 19.682 19.682 21.837 -2.155 RESID 55 (A): H 8.430 8.430 7.685 0.745 RESID 56 (T): N 111.341 111.341 111.052 0.289 RESID 56 (T): HA 5.038 5.038 5.232 -0.194 RESID 56 (T): CA 58.078 58.078 59.380 -1.302 RESID 56 (T): CB 68.505 68.505 72.149 -3.644 RESID 56 (T): H 7.923 7.923 7.776 0.147 RESID 57 (R): N 124.295 124.295 121.109 3.186 RESID 57 (R): HA 4.587 4.587 4.833 -0.246 RESID 57 (R): CA 52.325 52.325 54.957 -2.632 RESID 57 (R): CB 29.667 29.667 31.010 -1.343 RESID 57 (R): H 9.054 9.054 8.772 0.282 RESID 58 (G): N 109.220 109.220 107.379 1.841 RESID 58 (G): CA 44.596 44.596 46.291 -1.694 RESID 58 (G): H 8.706 8.706 8.777 -0.071 RESID 59 (D): N 120.555 120.555 119.656 0.899 RESID 59 (D): HA 4.586 4.586 4.698 -0.112 RESID 59 (D): CA 50.369 50.369 52.641 -2.272 RESID 59 (D): CB 37.397 37.397 40.932 -3.535 RESID 59 (D): H 8.194 8.194 7.589 0.605 RESID 60 (G): N 107.833 107.833 108.549 -0.716 RESID 60 (G): CA 42.913 42.913 45.572 -2.659 RESID 60 (G): H 7.999 7.999 8.057 -0.058 RESID 61 (E): N 121.205 121.205 120.021 1.184 RESID 61 (E): HA 4.186 4.186 4.248 -0.062 RESID 61 (E): CA 53.994 53.994 55.454 -1.460 RESID 61 (E): CB 27.931 27.931 30.408 -2.477 RESID 61 (E): H 7.910 7.910 8.074 -0.164 RESID 62 (R): N 125.261 125.261 127.151 -1.890 RESID 62 (R): HA 4.812 4.812 4.787 0.025 RESID 62 (R): CA 52.887 52.887 56.355 -3.468 RESID 62 (R): CB 28.918 28.918 31.261 -2.343 RESID 62 (R): H 8.219 8.219 8.523 -0.304 RESID 63 (F): N 120.777 120.777 120.214 0.563 RESID 63 (F): HA 4.879 4.879 4.641 0.238 RESID 63 (F): CA 52.800 52.800 55.292 -2.492 RESID 63 (F): CB 39.163 39.163 41.139 -1.976 RESID 63 (F): H 8.431 8.431 8.313 0.118 RESID 64 (W): N 119.550 119.550 120.964 -1.414 RESID 64 (W): HA 5.026 5.026 5.335 -0.309 RESID 64 (W): CA 53.189 53.189 55.593 -2.404 RESID 64 (W): CB 29.883 29.883 30.328 -0.446 RESID 64 (W): H 8.914 8.914 8.038 0.876 RESID 65 (M): N 118.324 118.324 121.281 -2.957 RESID 65 (M): HA 5.156 5.156 5.199 -0.043 RESID 65 (M): CA 50.438 50.438 54.521 -4.083 RESID 65 (M): CB 32.296 32.296 34.725 -2.429 RESID 65 (M): H 9.282 9.282 9.192 0.090 RESID 66 (Q): N 119.469 119.469 118.546 0.923 RESID 66 (Q): HA 5.514 5.514 5.154 0.360 RESID 66 (Q): CA 49.965 49.965 52.524 -2.559 RESID 66 (Q): CB 28.500 28.500 28.342 0.158 RESID 66 (Q): H 8.785 8.785 8.982 -0.197 RESID 67 (P): HA 4.121 4.121 4.404 -0.283 RESID 67 (P): CA 60.866 60.866 63.531 -2.665 RESID 67 (P): CB 30.037 30.037 31.938 -1.901 RESID 68 (V): N 119.433 119.433 121.492 -2.059 RESID 68 (V): HA 3.959 3.959 4.014 -0.055 RESID 68 (V): CA 57.834 57.834 62.535 -4.701 RESID 68 (V): CB 31.032 31.032 31.018 0.014 RESID 68 (V): H 8.464 8.464 7.672 0.792 RESID 69 (R): N 127.119 127.119 129.933 -2.814 RESID 69 (R): HA 4.336 4.336 4.269 0.067 RESID 69 (R): CA 51.812 51.812 56.383 -4.571 RESID 69 (R): CB 25.923 25.923 28.579 -2.656 RESID 69 (R): H 8.519 8.519 8.894 -0.375 RESID 70 (S): N 115.574 115.574 113.734 1.840 RESID 70 (S): HA 4.598 4.598 4.671 -0.073 RESID 70 (S): CA 54.127 54.127 57.206 -3.079 RESID 70 (S): CB 62.189 62.189 64.631 -2.442 RESID 70 (S): H 7.955 7.955 7.885 0.070 RESID 71 (T): N 114.592 114.592 118.414 -3.822 RESID 71 (T): HA 5.244 5.244 4.505 0.739 RESID 71 (T): CA 58.147 58.147 60.838 -2.691 RESID 71 (T): CB 66.895 66.895 69.126 -2.231 RESID 71 (T): H 8.285 8.285 8.610 -0.325 RESID 72 (F): N 125.101 125.101 122.280 2.821 RESID 72 (F): HA 4.941 4.941 4.570 0.371 RESID 72 (F): CA 53.135 53.135 57.906 -4.771 RESID 72 (F): CB 36.931 36.931 40.454 -3.523 RESID 72 (F): H 8.649 8.649 7.471 1.178 RESID 73 (E): N 129.014 129.014 126.910 2.104 RESID 73 (E): HA 3.551 3.551 3.944 -0.393 RESID 73 (E): CA 59.415 59.415 62.141 -2.726 RESID 73 (E): CB 33.892 33.892 28.409 5.483 RESID 73 (E): H 9.018 9.018 9.115 -0.097 RESID 74 (P): CB 29.097 29.097 31.109 -2.012 RESID 75 (D): N 116.246 116.246 120.097 -3.851 RESID 75 (D): HA 4.450 4.450 4.538 -0.088 RESID 75 (D): CA 54.550 54.550 57.175 -2.625 RESID 75 (D): CB 37.741 37.741 40.443 -2.701 RESID 75 (D): H 7.493 7.493 8.033 -0.540 RESID 76 (L): N 121.503 121.503 120.438 1.065 RESID 76 (L): HA 3.986 3.986 4.009 -0.023 RESID 76 (L): CA 54.244 54.244 57.989 -3.745 RESID 76 (L): CB 37.239 37.239 41.992 -4.753 RESID 76 (L): H 7.651 7.651 7.966 -0.315 RESID 77 (D): N 120.554 120.554 119.522 1.032 RESID 77 (D): HA 4.291 4.291 4.213 0.078 RESID 77 (D): CA 54.695 54.695 57.803 -3.108 RESID 77 (D): CB 37.194 37.194 41.193 -3.999 RESID 77 (D): H 8.117 8.117 8.438 -0.321 RESID 78 (A): N 121.953 121.953 120.704 1.249 RESID 78 (A): HA 4.143 4.143 4.079 0.064 RESID 78 (A): CA 52.370 52.370 54.647 -2.277 RESID 78 (A): CB 15.399 15.399 18.296 -2.897 RESID 78 (A): H 7.904 7.904 7.964 -0.060 RESID 79 (Y): N 119.746 119.746 120.980 -1.234 RESID 79 (Y): HA 3.889 3.889 4.006 -0.117 RESID 79 (Y): CA 59.385 59.385 62.070 -2.685 RESID 79 (Y): CB 35.811 35.811 38.319 -2.508 RESID 79 (Y): H 7.422 7.422 7.736 -0.314 RESID 80 (A): N 122.107 122.107 118.536 3.571 RESID 80 (A): HA 3.770 3.770 4.048 -0.278 RESID 80 (A): CA 52.530 52.530 55.289 -2.760 RESID 80 (A): CB 15.378 15.378 18.258 -2.880 RESID 80 (A): H 8.376 8.376 8.010 0.366 RESID 81 (E): N 118.620 118.620 118.002 0.618 RESID 81 (E): HA 3.844 3.844 4.086 -0.242 RESID 81 (E): CA 56.713 56.713 58.633 -1.920 RESID 81 (E): CB 26.879 26.879 29.710 -2.831 RESID 81 (E): H 8.149 8.149 7.454 0.695 RESID 82 (R): N 120.032 120.032 118.346 1.686 RESID 82 (R): HA 3.748 3.748 4.163 -0.415 RESID 82 (R): CA 56.787 56.787 58.104 -1.317 RESID 82 (R): CB 25.153 25.153 30.316 -5.163 RESID 82 (R): H 7.535 7.535 8.332 -0.797 RESID 83 (A): N 122.089 122.089 121.967 0.122 RESID 83 (A): HA 3.708 3.708 3.941 -0.233 RESID 83 (A): CA 52.325 52.325 54.871 -2.546 RESID 83 (A): CB 15.669 15.669 18.336 -2.667 RESID 83 (A): H 8.467 8.467 8.256 0.211 RESID 84 (A): N 118.529 118.529 117.243 1.286 RESID 84 (A): HA 4.242 4.242 4.303 -0.061 RESID 84 (A): CA 49.989 49.989 52.532 -2.543 RESID 84 (A): CB 15.181 15.181 17.606 -2.425 RESID 84 (A): H 7.517 7.517 7.796 -0.279 RESID 85 (R): N 117.478 117.478 117.446 0.032 RESID 85 (R): HA 3.987 3.987 4.369 -0.382 RESID 85 (R): CA 55.691 55.691 56.840 -1.149 RESID 85 (R): CB 27.586 27.586 32.404 -4.819 RESID 85 (R): H 7.278 7.278 7.971 -0.693 RESID 86 (I): N 118.079 118.079 118.456 -0.377 RESID 86 (I): HA 3.747 3.747 4.195 -0.448 RESID 86 (I): CA 60.531 60.531 61.731 -1.200 RESID 86 (I): CB 36.213 36.213 39.574 -3.361 RESID 86 (I): H 7.286 7.286 7.673 -0.387 RESID 87 (D): N 117.833 117.833 122.118 -4.285 RESID 87 (D): HA 4.980 4.980 4.719 0.261 RESID 87 (D): CA 47.642 47.642 54.303 -6.661 RESID 87 (D): CB 39.176 39.176 41.703 -2.527 RESID 87 (D): H 7.973 7.973 7.958 0.015 RESID 88 (P): HA 4.641 4.641 4.483 0.158 RESID 88 (P): CA 60.549 60.549 63.763 -3.214 RESID 88 (P): CB 29.559 29.559 32.578 -3.019 RESID 89 (D): N 120.189 120.189 119.556 0.633 RESID 89 (D): HA 4.686 4.686 4.765 -0.079 RESID 89 (D): CB 39.373 39.373 42.265 -2.892 RESID 89 (D): H 7.960 7.960 8.420 -0.460 RESID 90 (I): N 120.372 120.372 121.427 -1.055 RESID 90 (I): HA 4.555 4.555 4.833 -0.278 RESID 90 (I): CA 60.022 60.022 58.864 1.159 RESID 90 (I): CB 38.198 38.198 40.861 -2.663 RESID 90 (I): H 7.234 7.234 8.240 -1.006 RESID 91 (W): N 122.596 122.596 128.610 -6.014 RESID 91 (W): HA 4.889 4.889 4.935 -0.046 RESID 91 (W): CA 52.667 52.667 56.590 -3.923 RESID 91 (W): CB 28.630 28.630 30.762 -2.132 RESID 91 (W): H 9.295 9.295 9.306 -0.011 RESID 92 (V): N 118.958 118.958 124.136 -5.178 RESID 92 (V): HA 5.148 5.148 4.331 0.817 RESID 92 (V): CA 59.397 59.397 62.182 -2.785 RESID 92 (V): CB 31.825 31.825 32.813 -0.988 RESID 92 (V): H 9.040 9.040 8.456 0.584 RESID 93 (V): N 129.129 129.129 129.284 -0.155 RESID 93 (V): HA 4.769 4.769 4.738 0.031 RESID 93 (V): CA 57.315 57.315 61.183 -3.868 RESID 93 (V): CB 32.548 32.548 33.410 -0.862 RESID 93 (V): H 9.201 9.201 9.449 -0.248 RESID 94 (E): N 126.192 126.192 127.992 -1.800 RESID 94 (E): HA 5.412 5.412 4.737 0.675 RESID 94 (E): CA 51.764 51.764 54.516 -2.752 RESID 94 (E): CB 29.584 29.584 30.704 -1.120 RESID 94 (E): H 9.161 9.161 8.342 0.819 RESID 95 (I): N 125.285 125.285 126.105 -0.820 RESID 95 (I): HA 4.771 4.771 4.766 0.005 RESID 95 (I): CA 57.319 57.319 58.555 -1.236 RESID 95 (I): CB 38.475 38.475 38.821 -0.346 RESID 95 (I): H 9.347 9.347 9.090 0.257 RESID 96 (E): N 128.539 128.539 128.598 -0.059 RESID 96 (E): HA 5.155 5.155 4.906 0.249 RESID 96 (E): CA 52.551 52.551 55.565 -3.014 RESID 96 (E): CB 29.061 29.061 30.893 -1.832 RESID 96 (E): H 9.390 9.390 9.103 0.287 RESID 97 (D): N 123.516 123.516 125.214 -1.698 RESID 97 (D): HA 5.319 5.319 4.997 0.322 RESID 97 (D): CA 50.769 50.769 53.723 -2.954 RESID 97 (D): CB 45.837 45.837 43.422 2.415 RESID 97 (D): H 8.582 8.582 8.882 -0.300 RESID 98 (R): N 127.597 127.597 117.377 10.220 RESID 98 (R): HA 4.071 4.071 4.383 -0.312 RESID 98 (R): CA 56.486 56.486 57.249 -0.763 RESID 98 (R): CB 27.570 27.570 31.431 -3.861 RESID 98 (R): H 8.914 8.914 8.707 0.207 RESID 99 (D): N 115.196 115.196 115.548 -0.352 RESID 99 (D): HA 4.978 4.978 4.636 0.342 RESID 99 (D): CA 51.008 51.008 53.307 -2.300 RESID 99 (D): CB 39.782 39.782 39.983 -0.201 RESID 99 (D): H 7.379 7.379 7.759 -0.380 RESID 100 (G): N 106.976 106.976 108.543 -1.567 RESID 100 (G): CA 44.633 44.633 46.219 -1.586 RESID 100 (G): H 7.481 7.481 7.891 -0.410 RESID 101 (R): N 120.072 120.072 119.787 0.285 RESID 101 (R): HA 3.442 3.442 3.787 -0.345 RESID 101 (R): CA 54.187 54.187 55.892 -1.705 RESID 101 (R): CB 27.859 27.859 30.862 -3.003 RESID 101 (R): H 8.798 8.798 7.885 0.913 RESID 102 (H): N 112.990 112.990 112.121 0.869 RESID 102 (H): HA 4.353 4.353 4.712 -0.359 RESID 102 (H): CA 51.683 51.683 55.910 -4.227 RESID 102 (H): CB 29.524 29.524 30.715 -1.191 RESID 102 (H): H 5.928 5.928 7.902 -1.974 RESID 103 (F): N 106.623 106.623 115.996 -9.373 RESID 103 (F): HA 3.393 3.393 4.018 -0.625 RESID 103 (F): CA 57.875 57.875 59.162 -1.287 RESID 103 (F): CB 33.351 33.351 36.347 -2.996 RESID 103 (F): H 6.660 6.660 7.454 -0.794 RESID 104 (L): N 123.743 123.743 117.810 5.933 RESID 104 (L): HA 4.248 4.248 4.185 0.063 RESID 104 (L): CA 52.850 52.850 55.913 -3.063 RESID 104 (L): CB 38.257 38.257 41.967 -3.710 RESID 104 (L): H 10.737 10.737 7.516 3.221 RESID 105 (T): N 113.822 113.822 108.809 5.013 RESID 105 (T): HA 4.313 4.313 4.523 -0.210 RESID 105 (T): CA 59.658 59.658 61.879 -2.221 RESID 105 (T): CB 66.210 66.210 69.172 -2.962 RESID 105 (T): H 9.213 9.213 8.238 0.975 RESID 106 (E): N 123.871 123.871 120.715 3.156 RESID 106 (E): HA 4.613 4.613 4.759 -0.146 RESID 106 (E): CB 24.135 24.135 31.286 -7.151 RESID 106 (E): H 7.734 7.734 7.815 -0.081 RESID 107 (P): HA 4.264 4.264 4.554 -0.290 RESID 107 (P): CA 61.464 61.464 62.696 -1.232 RESID 107 (P): CB 29.803 29.803 32.396 -2.593 RESID 108 (V): N 120.628 120.628 119.404 1.224 RESID 108 (V): CA 57.808 57.808 61.055 -3.247 RESID 108 (V): CB 32.190 32.190 33.951 -1.761 RESID 108 (V): H 8.137 8.137 8.201 -0.064 RESID 109 (E): N 128.850 128.850 127.178 1.672 RESID 109 (E): HA 4.439 4.439 4.422 0.017 RESID 109 (E): CA 53.908 53.908 56.536 -2.628 RESID 109 (E): CB 28.447 28.447 31.319 -2.872 RESID 109 (E): H 9.095 9.095 8.987 0.108 N HA C CA CB H RESID 3 (L): -0.975 -0.456 ----- -2.182 -1.907 0.091 RESID 4 (L): 1.391 -0.471 ----- -2.373 -2.310 -0.056 RESID 5 (S): 1.527 -0.010 ----- -0.263 -4.556 -0.244 RESID 6 (T): 2.884 2.071 ----- -0.965 -1.834 -0.222 RESID 7 (D): -0.772 0.206 ----- -1.720 -3.286 1.316 RESID 8 (I): 3.305 -0.083 ----- -2.144 -1.421 0.388 RESID 9 (W): 4.713 -0.488 ----- 1.233 -1.020 0.299 RESID 10 (V): 1.489 -0.438 ----- -1.944 -1.647 1.451 RESID 11 (A): -1.646 -0.070 ----- -3.038 -2.866 -0.437 RESID 12 (A): -1.070 -0.164 ----- -2.796 -3.460 0.092 RESID 13 (L): 1.735 -0.448 ----- -2.425 -3.369 -0.898 RESID 14 (I): -1.482 -0.534 ----- -1.844 -1.464 -0.404 RESID 15 (R): -1.182 0.016 ----- -3.856 -2.598 -0.234 RESID 16 (R): -0.268 -0.410 ----- -1.071 -1.953 -0.469 RESID 17 (A): -1.022 0.407 ----- 7.676 -2.438 -0.425 RESID 18 (E): -1.172 -0.207 ----- -2.335 -2.703 0.327 RESID 19 (L): 2.102 -0.017 ----- -2.215 -2.751 0.638 RESID 20 (G): 1.025 ----- ----- -2.514 ----- -0.108 RESID 21 (G): -0.012 ----- ----- -1.873 ----- 0.094 RESID 22 (A): 0.319 0.205 ----- -3.250 -1.580 0.482 RESID 23 (F): -3.535 0.096 ----- -3.070 -2.014 -0.149 RESID 24 (A): -0.320 0.147 ----- -3.302 -0.909 0.374 RESID 25 (T): 0.695 -0.026 ----- -3.869 -1.623 0.841 RESID 26 (V): 3.933 -0.823 ----- 0.062 -5.439 0.400 RESID 27 (A): 2.199 -0.270 ----- -1.540 -3.838 -0.724 RESID 28 (R): 0.028 -0.176 ----- -2.058 -3.173 0.427 RESID 29 (K): 5.794 -0.394 ----- -1.022 -4.747 0.322 RESID 30 (G): ----- ----- ----- -2.768 ----- ----- RESID 31 (D): -1.059 0.038 ----- -2.058 0.274 -0.371 RESID 32 (A): 11.723 0.241 ----- -1.199 -1.104 0.237 RESID 33 (R): -1.725 0.206 ----- -2.237 -3.861 -0.511 RESID 34 (A): -1.572 0.070 ----- -2.168 -2.345 0.840 RESID 35 (G): -0.923 ----- ----- -0.262 ----- 0.203 RESID 36 (A): -0.158 -0.293 ----- -3.213 -3.256 0.918 RESID 37 (V): -2.787 -0.680 ----- ----- -1.997 -0.494 RESID 38 (L): -2.666 0.191 ----- -2.165 -1.007 -0.112 RESID 39 (V): -4.004 0.156 ----- -2.359 1.388 -0.323 RESID 40 (K): 0.803 0.820 ----- -7.901 -2.792 0.609 RESID 41 (A): 2.224 -0.074 ----- 1.384 -4.562 0.613 RESID 42 (V): 3.034 -0.058 ----- -1.422 -1.514 0.599 RESID 43 (D): -0.245 0.023 ----- -3.005 -3.539 0.107 RESID 44 (R): -3.260 0.065 ----- -3.329 -2.346 0.135 RESID 45 (R): 2.278 -0.140 ----- -1.589 -1.977 0.105 RESID 46 (E): -1.526 -0.138 ----- -2.439 -1.366 -0.385 RESID 47 (G): -0.922 ----- ----- -2.109 ----- 0.251 RESID 48 (T): -1.750 0.341 ----- -3.292 -1.073 0.270 RESID 49 (A): 1.025 0.131 ----- -3.159 -1.513 0.323 RESID 50 (R): -1.385 -0.086 ----- -1.876 -1.157 -0.557 RESID 51 (L): 1.993 0.949 ----- -3.344 -1.216 0.031 RESID 52 (F): 3.073 -0.185 ----- -2.023 -1.927 0.883 RESID 53 (S): 0.058 -0.514 ----- -3.205 -2.666 0.460 RESID 54 (E): 1.598 -0.749 ----- -2.486 2.399 0.191 RESID 55 (A): 2.360 -0.285 ----- -3.010 -2.155 0.745 RESID 56 (T): 0.289 -0.194 ----- -1.302 -3.644 0.147 RESID 57 (R): 3.186 -0.246 ----- -2.632 -1.343 0.282 RESID 58 (G): 1.841 ----- ----- -1.694 ----- -0.071 RESID 59 (D): 0.899 -0.112 ----- -2.272 -3.535 0.605 RESID 60 (G): -0.716 ----- ----- -2.659 ----- -0.058 RESID 61 (E): 1.184 -0.062 ----- -1.460 -2.477 -0.164 RESID 62 (R): -1.890 0.025 ----- -3.468 -2.343 -0.304 RESID 63 (F): 0.563 0.238 ----- -2.492 -1.976 0.118 RESID 64 (W): -1.414 -0.309 ----- -2.404 -0.446 0.876 RESID 65 (M): -2.957 -0.043 ----- -4.083 -2.429 0.090 RESID 66 (Q): 0.923 0.360 ----- -2.559 0.158 -0.197 RESID 67 (P): ----- -0.283 ----- -2.665 -1.901 ----- RESID 68 (V): -2.059 -0.055 ----- -4.701 0.014 0.792 RESID 69 (R): -2.814 0.067 ----- -4.571 -2.656 -0.375 RESID 70 (S): 1.840 -0.073 ----- -3.079 -2.442 0.070 RESID 71 (T): -3.822 0.739 ----- -2.691 -2.231 -0.325 RESID 72 (F): 2.821 0.371 ----- -4.771 -3.523 1.178 RESID 73 (E): 2.104 -0.393 ----- -2.726 5.483 -0.097 RESID 74 (P): ----- ----- ----- ----- -2.012 ----- RESID 75 (D): -3.851 -0.088 ----- -2.625 -2.701 -0.540 RESID 76 (L): 1.065 -0.023 ----- -3.745 -4.753 -0.315 RESID 77 (D): 1.032 0.078 ----- -3.108 -3.999 -0.321 RESID 78 (A): 1.249 0.064 ----- -2.277 -2.897 -0.060 RESID 79 (Y): -1.234 -0.117 ----- -2.685 -2.508 -0.314 RESID 80 (A): 3.571 -0.278 ----- -2.760 -2.880 0.366 RESID 81 (E): 0.618 -0.242 ----- -1.920 -2.831 0.695 RESID 82 (R): 1.686 -0.415 ----- -1.317 -5.163 -0.797 RESID 83 (A): 0.122 -0.233 ----- -2.546 -2.667 0.211 RESID 84 (A): 1.286 -0.061 ----- -2.543 -2.425 -0.279 RESID 85 (R): 0.032 -0.382 ----- -1.149 -4.819 -0.693 RESID 86 (I): -0.377 -0.448 ----- -1.200 -3.361 -0.387 RESID 87 (D): -4.285 0.261 ----- -6.661 -2.527 0.015 RESID 88 (P): ----- 0.158 ----- -3.214 -3.019 ----- RESID 89 (D): 0.633 -0.079 ----- ----- -2.892 -0.460 RESID 90 (I): -1.055 -0.278 ----- 1.159 -2.663 -1.006 RESID 91 (W): -6.014 -0.046 ----- -3.923 -2.132 -0.011 RESID 92 (V): -5.178 0.817 ----- -2.785 -0.988 0.584 RESID 93 (V): -0.155 0.031 ----- -3.868 -0.862 -0.248 RESID 94 (E): -1.800 0.675 ----- -2.752 -1.120 0.819 RESID 95 (I): -0.820 0.005 ----- -1.236 -0.346 0.257 RESID 96 (E): -0.059 0.249 ----- -3.014 -1.832 0.287 RESID 97 (D): -1.698 0.322 ----- -2.954 2.415 -0.300 RESID 98 (R): 10.220 -0.312 ----- -0.763 -3.861 0.207 RESID 99 (D): -0.352 0.342 ----- -2.300 -0.201 -0.380 RESID 100 (G): -1.567 ----- ----- -1.586 ----- -0.410 RESID 101 (R): 0.285 -0.345 ----- -1.705 -3.003 0.913 RESID 102 (H): 0.869 -0.359 ----- -4.227 -1.191 -1.974 RESID 103 (F): -9.373 -0.625 ----- -1.287 -2.996 -0.794 RESID 104 (L): 5.933 0.063 ----- -3.063 -3.710 3.221 RESID 105 (T): 5.013 -0.210 ----- -2.221 -2.962 0.975 RESID 106 (E): 3.156 -0.146 ----- ----- -7.151 -0.081 RESID 107 (P): ----- -0.290 ----- -1.232 -2.593 ----- RESID 108 (V): 1.224 ----- ----- -3.247 -1.761 -0.064 RESID 109 (E): 1.672 0.017 ----- -2.628 -2.872 0.108 DATA CS_STAT_INFO N RMS: 2.877 ppm Count: 102 Average Difference: -0.272 +/- 2.879 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 98 Average Difference: 0.045 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.841 ppm Count: 104 Average Difference: 2.325 +/- 1.641 ppm DATA CS_STAT_INFO CB RMS: 2.776 ppm Count: 100 Average Difference: 2.231 +/- 1.660 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 102 Average Difference: -0.095 +/- 0.623 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.380 4.380 5.127 -0.747 RESID 2 (M): CA 52.819 52.819 54.373 -1.554 RESID 2 (M): CB 30.830 30.830 35.762 -4.932 RESID 3 (L): N 123.960 123.960 123.924 0.036 RESID 3 (L): HA 4.290 4.290 4.739 -0.449 RESID 3 (L): CA 52.670 52.670 54.502 -1.833 RESID 3 (L): CB 39.928 39.928 41.671 -1.743 RESID 3 (L): H 8.399 8.399 8.579 -0.180 RESID 4 (L): N 123.372 123.372 119.424 3.948 RESID 4 (L): HA 4.457 4.457 4.929 -0.472 RESID 4 (L): CA 51.647 51.647 53.566 -1.919 RESID 4 (L): CB 41.002 41.002 42.707 -1.705 RESID 4 (L): H 8.134 8.134 8.086 0.048 RESID 5 (S): N 117.439 117.439 112.647 4.792 RESID 5 (S): HA 4.628 4.628 4.266 0.362 RESID 5 (S): CA 56.192 56.192 56.425 -0.233 RESID 5 (S): CB 61.291 61.291 65.779 -4.488 RESID 5 (S): H 8.075 8.075 7.792 0.283 RESID 6 (T): N 121.297 121.297 118.263 3.034 RESID 6 (T): HA 3.713 3.713 2.341 1.372 RESID 6 (T): CA 64.981 64.981 66.584 -1.603 RESID 6 (T): CB 65.860 65.860 68.051 -2.191 RESID 6 (T): H 7.681 7.681 8.071 -0.390 RESID 7 (D): N 119.550 119.550 120.822 -1.272 RESID 7 (D): HA 3.742 3.742 3.405 0.337 RESID 7 (D): CA 54.997 54.997 56.768 -1.771 RESID 7 (D): CB 36.792 36.792 40.448 -3.656 RESID 7 (D): H 9.044 9.044 7.119 1.925 RESID 8 (I): N 123.495 123.495 118.949 4.546 RESID 8 (I): HA 3.721 3.721 3.708 0.013 RESID 8 (I): CA 60.975 60.975 63.317 -2.342 RESID 8 (I): CB 35.127 35.127 36.400 -1.273 RESID 8 (I): H 7.749 7.749 7.517 0.232 RESID 9 (W): N 124.446 124.446 119.246 5.200 RESID 9 (W): HA 3.844 3.844 4.300 -0.456 RESID 9 (W): CA 60.136 60.136 58.483 1.653 RESID 9 (W): CB 26.975 26.975 28.208 -1.233 RESID 9 (W): H 8.232 8.232 7.733 0.499 RESID 10 (V): N 121.207 121.207 119.793 1.414 RESID 10 (V): HA 3.165 3.165 3.576 -0.411 RESID 10 (V): CA 64.235 64.235 66.548 -2.313 RESID 10 (V): CB 29.016 29.016 30.506 -1.490 RESID 10 (V): H 9.240 9.240 7.687 1.553 RESID 11 (A): N 120.679 120.679 120.205 0.474 RESID 11 (A): HA 3.849 3.849 4.064 -0.215 RESID 11 (A): CA 52.479 52.479 54.904 -2.425 RESID 11 (A): CB 15.145 15.145 18.314 -3.169 RESID 11 (A): H 7.718 7.718 8.469 -0.751 RESID 12 (A): N 120.217 120.217 120.774 -0.557 RESID 12 (A): HA 3.905 3.905 4.364 -0.459 RESID 12 (A): CA 51.996 51.996 53.768 -1.772 RESID 12 (A): CB 14.939 14.939 19.010 -4.071 RESID 12 (A): H 7.642 7.642 7.454 0.188 RESID 13 (L): N 122.821 122.821 122.355 0.466 RESID 13 (L): HA 3.545 3.545 3.962 -0.417 RESID 13 (L): CA 55.541 55.541 58.024 -2.483 RESID 13 (L): CB 38.449 38.449 41.836 -3.387 RESID 13 (L): H 7.320 7.320 8.080 -0.760 RESID 14 (I): N 117.258 117.258 117.424 -0.166 RESID 14 (I): HA 3.052 3.052 3.505 -0.453 RESID 14 (I): CA 62.205 62.205 64.727 -2.522 RESID 14 (I): CB 34.777 34.777 36.603 -1.826 RESID 14 (I): H 8.105 8.105 8.643 -0.538 RESID 15 (R): N 117.921 117.921 119.708 -1.787 RESID 15 (R): HA 3.960 3.960 3.966 -0.006 RESID 15 (R): CA 56.068 56.068 59.404 -3.336 RESID 15 (R): CB 27.302 27.302 29.875 -2.573 RESID 15 (R): H 7.574 7.574 7.963 -0.389 RESID 16 (R): N 118.635 118.635 119.601 -0.966 RESID 16 (R): HA 3.701 3.701 4.104 -0.403 RESID 16 (R): CA 57.654 57.654 58.541 -0.887 RESID 16 (R): CB 28.131 28.131 29.581 -1.450 RESID 16 (R): H 7.832 7.832 8.437 -0.605 RESID 17 (A): N 122.335 122.335 122.583 -0.248 RESID 17 (A): HA 3.052 3.052 1.594 1.458 RESID 17 (A): CA 62.360 62.360 54.029 8.331 RESID 17 (A): CB 15.553 15.553 17.374 -1.821 RESID 17 (A): H 7.856 7.856 8.061 -0.205 RESID 18 (E): N 118.223 118.223 118.712 -0.489 RESID 18 (E): HA 3.991 3.991 4.227 -0.236 RESID 18 (E): CA 56.489 56.489 59.011 -2.522 RESID 18 (E): CB 26.786 26.786 29.566 -2.780 RESID 18 (E): H 8.303 8.303 7.601 0.702 RESID 19 (L): N 122.454 122.454 119.574 2.880 RESID 19 (L): HA 4.004 4.004 4.112 -0.108 RESID 19 (L): CA 54.857 54.857 56.573 -1.716 RESID 19 (L): CB 39.115 39.115 41.460 -2.345 RESID 19 (L): H 8.402 8.402 7.973 0.429 RESID 20 (G): N 105.446 105.446 105.730 -0.284 RESID 20 (G): CA 42.743 42.743 45.408 -2.666 RESID 20 (G): H 7.468 7.468 7.784 -0.316 RESID 21 (G): N 107.714 107.714 108.298 -0.584 RESID 21 (G): CA 42.627 42.627 44.456 -1.829 RESID 21 (G): H 7.754 7.754 7.718 0.036 RESID 22 (A): N 123.725 123.725 122.423 1.302 RESID 22 (A): HA 4.664 4.664 4.609 0.055 RESID 22 (A): CA 48.238 48.238 51.860 -3.622 RESID 22 (A): CB 19.283 19.283 20.927 -1.645 RESID 22 (A): H 8.012 8.012 7.470 0.542 RESID 23 (F): N 117.564 117.564 118.849 -1.285 RESID 23 (F): HA 4.839 4.839 4.972 -0.133 RESID 23 (F): CA 53.762 53.762 56.638 -2.876 RESID 23 (F): CB 38.656 38.656 43.356 -4.700 RESID 23 (F): H 8.128 8.128 8.163 -0.035 RESID 24 (A): N 128.638 128.638 126.558 2.080 RESID 24 (A): HA 5.452 5.452 5.374 0.078 RESID 24 (A): CA 47.511 47.511 51.658 -4.147 RESID 24 (A): CB 21.378 21.378 22.234 -0.856 RESID 24 (A): H 8.542 8.542 7.614 0.928 RESID 25 (T): N 115.207 115.207 113.921 1.286 RESID 25 (T): HA 4.394 4.394 4.412 -0.018 RESID 25 (T): CA 57.830 57.830 61.616 -3.786 RESID 25 (T): CB 69.095 69.095 70.827 -1.732 RESID 25 (T): H 9.003 9.003 8.412 0.591 RESID 26 (V): N 125.712 125.712 123.661 2.051 RESID 26 (V): HA 4.182 4.182 4.759 -0.577 RESID 26 (V): CA 60.486 60.486 61.353 -0.867 RESID 26 (V): CB 28.548 28.548 33.229 -4.681 RESID 26 (V): H 8.739 8.739 8.441 0.298 RESID 27 (A): N 134.206 134.206 132.694 1.512 RESID 27 (A): HA 4.245 4.245 4.429 -0.184 RESID 27 (A): CA 50.742 50.742 52.348 -1.606 RESID 27 (A): CB 16.531 16.531 20.456 -3.925 RESID 27 (A): H 8.412 8.412 9.222 -0.810 RESID 28 (R): N 117.751 117.751 119.026 -1.275 RESID 28 (R): HA 4.208 4.208 4.473 -0.265 RESID 28 (R): CA 53.658 53.658 55.357 -1.699 RESID 28 (R): CB 31.000 31.000 33.927 -2.927 RESID 28 (R): H 8.090 8.090 7.435 0.655 RESID 29 (K): N 128.417 128.417 126.153 2.264 RESID 29 (K): HA 3.109 3.109 2.891 0.218 RESID 29 (K): CA 52.792 52.792 53.670 -0.878 RESID 29 (K): CB 30.289 30.289 33.121 -2.832 RESID 29 (K): H 8.536 8.536 8.384 0.152 RESID 30 (G): CA 40.858 40.858 43.740 -2.882 RESID 31 (D): N 120.477 120.477 121.026 -0.549 RESID 31 (D): HA 4.504 4.504 4.575 -0.071 RESID 31 (D): CA 52.637 52.637 54.852 -2.215 RESID 31 (D): CB 40.350 40.350 41.800 -1.450 RESID 31 (D): H 8.445 8.445 8.149 0.296 RESID 32 (A): N 133.865 133.865 129.890 3.975 RESID 32 (A): HA 4.369 4.369 4.309 0.060 RESID 32 (A): CA 53.287 53.287 54.881 -1.594 RESID 32 (A): CB 17.055 17.055 19.110 -2.055 RESID 32 (A): H 9.236 9.236 8.870 0.366 RESID 33 (R): N 113.991 113.991 116.672 -2.681 RESID 33 (R): HA 4.414 4.414 4.262 0.152 RESID 33 (R): CA 55.785 55.785 57.102 -1.317 RESID 33 (R): CB 28.183 28.183 31.042 -2.859 RESID 33 (R): H 7.913 7.913 7.949 -0.036 RESID 34 (A): N 120.593 120.593 119.789 0.804 RESID 34 (A): HA 4.674 4.674 4.437 0.237 RESID 34 (A): CA 48.536 48.536 51.902 -3.366 RESID 34 (A): CB 17.814 17.814 20.064 -2.250 RESID 34 (A): H 8.306 8.306 7.822 0.484 RESID 35 (G): N 107.349 107.349 108.790 -1.441 RESID 35 (G): CA 44.450 44.450 44.659 -0.209 RESID 35 (G): H 7.715 7.715 7.722 -0.007 RESID 36 (A): N 127.073 127.073 126.938 0.135 RESID 36 (A): HA 4.358 4.358 4.729 -0.371 RESID 36 (A): CA 49.141 49.141 51.528 -2.387 RESID 36 (A): CB 16.967 16.967 20.269 -3.302 RESID 36 (A): H 8.935 8.935 8.234 0.701 RESID 37 (V): N 116.903 116.903 117.969 -1.066 RESID 37 (V): HA 4.749 4.749 5.228 -0.479 RESID 37 (V): CB 33.582 33.582 36.496 -2.914 RESID 37 (V): H 7.830 7.830 8.334 -0.504 RESID 38 (L): N 126.366 126.366 128.839 -2.473 RESID 38 (L): HA 5.531 5.531 5.396 0.135 RESID 38 (L): CA 50.875 50.875 53.089 -2.213 RESID 38 (L): CB 41.970 41.970 43.242 -1.272 RESID 38 (L): H 8.926 8.926 9.099 -0.173 RESID 39 (V): N 121.843 121.843 125.247 -3.404 RESID 39 (V): HA 4.879 4.879 4.805 0.074 RESID 39 (V): CA 58.343 58.343 61.048 -2.705 RESID 39 (V): CB 32.192 32.192 32.235 -0.043 RESID 39 (V): H 8.819 8.819 8.715 0.104 RESID 40 (K): N 129.592 129.592 128.438 1.154 RESID 40 (K): HA 5.279 5.279 5.313 -0.034 RESID 40 (K): CA 47.991 47.991 54.204 -6.213 RESID 40 (K): CB 31.682 31.682 36.702 -5.020 RESID 40 (K): H 9.438 9.438 9.175 0.263 RESID 41 (A): N 131.659 131.659 126.605 5.054 RESID 41 (A): HA 5.249 5.249 5.696 -0.447 RESID 41 (A): CA 51.816 51.816 49.967 1.849 RESID 41 (A): CB 17.645 17.645 23.260 -5.615 RESID 41 (A): H 9.349 9.349 9.260 0.089 RESID 42 (V): N 127.668 127.668 121.572 6.096 RESID 42 (V): HA 4.269 4.269 4.516 -0.247 RESID 42 (V): CA 59.621 59.621 61.325 -1.704 RESID 42 (V): CB 31.878 31.878 33.902 -2.024 RESID 42 (V): H 9.517 9.517 8.190 1.327 RESID 43 (D): N 127.524 127.524 128.315 -0.791 RESID 43 (D): HA 4.886 4.886 4.965 -0.079 RESID 43 (D): CA 49.630 49.630 53.806 -4.176 RESID 43 (D): CB 38.527 38.527 40.947 -2.420 RESID 43 (D): H 8.821 8.821 8.291 0.530 RESID 44 (R): N 123.676 123.676 126.063 -2.387 RESID 44 (R): HA 4.095 4.095 4.071 0.024 RESID 44 (R): CA 54.671 54.671 57.948 -3.277 RESID 44 (R): CB 28.094 28.094 30.066 -1.972 RESID 44 (R): H 8.435 8.435 8.746 -0.311 RESID 45 (R): N 120.486 120.486 119.122 1.364 RESID 45 (R): HA 4.131 4.131 4.233 -0.102 RESID 45 (R): CA 56.607 56.607 58.360 -1.753 RESID 45 (R): CB 28.064 28.064 30.484 -2.420 RESID 45 (R): H 8.551 8.551 8.249 0.302 RESID 46 (E): N 116.189 116.189 117.064 -0.875 RESID 46 (E): HA 4.253 4.253 4.290 -0.037 RESID 46 (E): CA 53.438 53.438 56.498 -3.060 RESID 46 (E): CB 28.616 28.616 30.101 -1.485 RESID 46 (E): H 7.918 7.918 8.499 -0.581 RESID 47 (G): N 108.218 108.218 108.770 -0.552 RESID 47 (G): CA 43.970 43.970 45.891 -1.921 RESID 47 (G): H 8.159 8.159 8.348 -0.189 RESID 48 (T): N 109.683 109.683 111.179 -1.496 RESID 48 (T): HA 4.639 4.639 4.516 0.123 RESID 48 (T): CA 57.215 57.215 60.407 -3.192 RESID 48 (T): CB 69.275 69.275 70.900 -1.625 RESID 48 (T): H 7.485 7.485 7.460 0.025 RESID 49 (A): N 122.571 122.571 121.849 0.722 RESID 49 (A): HA 5.156 5.156 5.033 0.123 RESID 49 (A): CA 48.011 48.011 50.892 -2.881 RESID 49 (A): CB 21.004 21.004 22.337 -1.333 RESID 49 (A): H 8.530 8.530 8.452 0.078 RESID 50 (R): N 115.654 115.654 118.030 -2.376 RESID 50 (R): HA 4.640 4.640 4.638 0.002 RESID 50 (R): CA 51.506 51.506 54.361 -2.855 RESID 50 (R): CB 33.832 33.832 34.870 -1.038 RESID 50 (R): H 8.168 8.168 8.878 -0.710 RESID 51 (L): N 122.400 122.400 122.586 -0.186 RESID 51 (L): HA 5.274 5.274 4.697 0.577 RESID 51 (L): CA 50.376 50.376 54.211 -3.835 RESID 51 (L): CB 44.159 44.159 44.743 -0.584 RESID 51 (L): H 8.213 8.213 8.044 0.169 RESID 52 (F): N 124.579 124.579 123.648 0.931 RESID 52 (F): HA 5.550 5.550 5.581 -0.031 RESID 52 (F): CA 53.674 53.674 55.844 -2.171 RESID 52 (F): CB 40.619 40.619 43.037 -2.418 RESID 52 (F): H 9.546 9.546 9.433 0.113 RESID 53 (S): N 115.953 115.953 115.089 0.864 RESID 53 (S): HA 5.267 5.267 5.694 -0.427 RESID 53 (S): CA 53.513 53.513 55.992 -2.479 RESID 53 (S): CB 64.255 64.255 66.182 -1.927 RESID 53 (S): H 9.727 9.727 9.203 0.524 RESID 54 (E): N 124.987 124.987 124.209 0.778 RESID 54 (E): HA 3.608 3.608 4.163 -0.555 RESID 54 (E): CA 53.317 53.317 55.517 -2.200 RESID 54 (E): CB 32.677 32.677 30.090 2.587 RESID 54 (E): H 8.431 8.431 8.060 0.371 RESID 55 (A): N 127.789 127.789 122.429 5.360 RESID 55 (A): HA 4.260 4.260 4.361 -0.101 RESID 55 (A): CA 48.005 48.005 50.835 -2.830 RESID 55 (A): CB 19.682 19.682 21.198 -1.516 RESID 55 (A): H 8.430 8.430 7.766 0.664 RESID 56 (T): N 111.341 111.341 112.510 -1.169 RESID 56 (T): HA 5.038 5.038 5.048 -0.010 RESID 56 (T): CA 58.078 58.078 61.059 -2.981 RESID 56 (T): CB 68.505 68.505 71.469 -2.964 RESID 56 (T): H 7.923 7.923 7.986 -0.063 RESID 57 (R): N 124.295 124.295 123.689 0.606 RESID 57 (R): HA 4.587 4.587 4.578 0.009 RESID 57 (R): CA 52.325 52.325 55.838 -3.513 RESID 57 (R): CB 29.667 29.667 31.045 -1.378 RESID 57 (R): H 9.054 9.054 9.058 -0.004 RESID 58 (G): N 109.220 109.220 108.635 0.585 RESID 58 (G): CA 44.596 44.596 46.417 -1.821 RESID 58 (G): H 8.706 8.706 8.717 -0.011 RESID 59 (D): N 120.555 120.555 120.700 -0.145 RESID 59 (D): HA 4.586 4.586 4.693 -0.107 RESID 59 (D): CA 50.369 50.369 53.105 -2.736 RESID 59 (D): CB 37.397 37.397 40.716 -3.319 RESID 59 (D): H 8.194 8.194 7.684 0.510 RESID 60 (G): N 107.833 107.833 107.943 -0.110 RESID 60 (G): CA 42.913 42.913 45.288 -2.375 RESID 60 (G): H 7.999 7.999 8.031 -0.032 RESID 61 (E): N 121.205 121.205 120.356 0.849 RESID 61 (E): HA 4.186 4.186 4.298 -0.112 RESID 61 (E): CA 53.994 53.994 56.095 -2.101 RESID 61 (E): CB 27.931 27.931 30.256 -2.325 RESID 61 (E): H 7.910 7.910 7.969 -0.059 RESID 62 (R): N 125.261 125.261 128.140 -2.879 RESID 62 (R): HA 4.812 4.812 4.652 0.160 RESID 62 (R): CA 52.887 52.887 56.968 -4.081 RESID 62 (R): CB 28.918 28.918 31.523 -2.605 RESID 62 (R): H 8.219 8.219 8.447 -0.228 RESID 63 (F): N 120.777 120.777 117.394 3.383 RESID 63 (F): HA 4.879 4.879 4.766 0.113 RESID 63 (F): CA 52.800 52.800 55.781 -2.981 RESID 63 (F): CB 39.163 39.163 40.023 -0.860 RESID 63 (F): H 8.431 8.431 7.900 0.531 RESID 64 (W): N 119.550 119.550 120.202 -0.652 RESID 64 (W): HA 5.026 5.026 5.209 -0.183 RESID 64 (W): CA 53.189 53.189 55.889 -2.700 RESID 64 (W): CB 29.883 29.883 30.964 -1.081 RESID 64 (W): H 8.914 8.914 8.141 0.773 RESID 65 (M): N 118.324 118.324 121.806 -3.482 RESID 65 (M): HA 5.156 5.156 5.233 -0.077 RESID 65 (M): CA 50.438 50.438 54.133 -3.695 RESID 65 (M): CB 32.296 32.296 35.324 -3.028 RESID 65 (M): H 9.282 9.282 8.926 0.356 RESID 66 (Q): N 119.469 119.469 118.297 1.172 RESID 66 (Q): HA 5.514 5.514 4.901 0.613 RESID 66 (Q): CA 49.965 49.965 52.571 -2.606 RESID 66 (Q): CB 28.500 28.500 28.578 -0.078 RESID 66 (Q): H 8.785 8.785 8.608 0.177 RESID 67 (P): HA 4.121 4.121 4.317 -0.196 RESID 67 (P): CA 60.866 60.866 63.461 -2.595 RESID 67 (P): CB 30.037 30.037 32.017 -1.980 RESID 68 (V): N 119.433 119.433 121.711 -2.278 RESID 68 (V): HA 3.959 3.959 4.090 -0.131 RESID 68 (V): CA 57.834 57.834 62.101 -4.267 RESID 68 (V): CB 31.032 31.032 31.762 -0.730 RESID 68 (V): H 8.464 8.464 7.697 0.767 RESID 69 (R): N 127.119 127.119 129.348 -2.229 RESID 69 (R): HA 4.336 4.336 4.326 0.010 RESID 69 (R): CA 51.812 51.812 56.018 -4.206 RESID 69 (R): CB 25.923 25.923 28.420 -2.497 RESID 69 (R): H 8.519 8.519 8.910 -0.391 RESID 70 (S): N 115.574 115.574 113.632 1.942 RESID 70 (S): HA 4.598 4.598 4.585 0.013 RESID 70 (S): CA 54.127 54.127 57.467 -3.340 RESID 70 (S): CB 62.189 62.189 64.093 -1.904 RESID 70 (S): H 7.955 7.955 7.705 0.250 RESID 71 (T): N 114.592 114.592 116.165 -1.573 RESID 71 (T): HA 5.244 5.244 4.571 0.673 RESID 71 (T): CA 58.147 58.147 61.285 -3.138 RESID 71 (T): CB 66.895 66.895 69.309 -2.414 RESID 71 (T): H 8.285 8.285 8.355 -0.070 RESID 72 (F): N 125.101 125.101 123.022 2.079 RESID 72 (F): HA 4.941 4.941 4.387 0.554 RESID 72 (F): CA 53.135 53.135 58.210 -5.075 RESID 72 (F): CB 36.931 36.931 39.408 -2.477 RESID 72 (F): H 8.649 8.649 7.539 1.110 RESID 73 (E): N 129.014 129.014 125.439 3.575 RESID 73 (E): HA 3.551 3.551 4.065 -0.514 RESID 73 (E): CA 59.415 59.415 61.553 -2.138 RESID 73 (E): CB 33.892 33.892 27.992 5.899 RESID 73 (E): H 9.018 9.018 9.183 -0.165 RESID 74 (P): CB 29.097 29.097 31.119 -2.022 RESID 75 (D): N 116.246 116.246 119.727 -3.481 RESID 75 (D): HA 4.450 4.450 4.556 -0.106 RESID 75 (D): CA 54.550 54.550 56.502 -1.952 RESID 75 (D): CB 37.741 37.741 40.654 -2.913 RESID 75 (D): H 7.493 7.493 7.953 -0.460 RESID 76 (L): N 121.503 121.503 120.117 1.386 RESID 76 (L): HA 3.986 3.986 4.102 -0.116 RESID 76 (L): CA 54.244 54.244 58.006 -3.762 RESID 76 (L): CB 37.239 37.239 42.216 -4.977 RESID 76 (L): H 7.651 7.651 7.792 -0.141 RESID 77 (D): N 120.554 120.554 119.465 1.089 RESID 77 (D): HA 4.291 4.291 4.274 0.017 RESID 77 (D): CA 54.695 54.695 57.413 -2.717 RESID 77 (D): CB 37.194 37.194 40.903 -3.709 RESID 77 (D): H 8.117 8.117 8.648 -0.531 RESID 78 (A): N 121.953 121.953 120.856 1.097 RESID 78 (A): HA 4.143 4.143 4.070 0.073 RESID 78 (A): CA 52.370 52.370 54.374 -2.004 RESID 78 (A): CB 15.399 15.399 18.331 -2.932 RESID 78 (A): H 7.904 7.904 7.552 0.352 RESID 79 (Y): N 119.746 119.746 120.502 -0.756 RESID 79 (Y): HA 3.889 3.889 4.059 -0.170 RESID 79 (Y): CA 59.385 59.385 62.504 -3.119 RESID 79 (Y): CB 35.811 35.811 38.366 -2.555 RESID 79 (Y): H 7.422 7.422 8.494 -1.072 RESID 80 (A): N 122.107 122.107 118.935 3.172 RESID 80 (A): HA 3.770 3.770 4.132 -0.362 RESID 80 (A): CA 52.530 52.530 54.515 -1.985 RESID 80 (A): CB 15.378 15.378 18.148 -2.771 RESID 80 (A): H 8.376 8.376 8.061 0.315 RESID 81 (E): N 118.620 118.620 118.448 0.172 RESID 81 (E): HA 3.844 3.844 4.135 -0.291 RESID 81 (E): CA 56.713 56.713 58.584 -1.871 RESID 81 (E): CB 26.879 26.879 29.745 -2.866 RESID 81 (E): H 8.149 8.149 7.561 0.588 RESID 82 (R): N 120.032 120.032 119.346 0.686 RESID 82 (R): HA 3.748 3.748 4.013 -0.265 RESID 82 (R): CA 56.787 56.787 58.821 -2.034 RESID 82 (R): CB 25.153 25.153 30.405 -5.252 RESID 82 (R): H 7.535 7.535 7.992 -0.457 RESID 83 (A): N 122.089 122.089 121.142 0.947 RESID 83 (A): HA 3.708 3.708 3.901 -0.193 RESID 83 (A): CA 52.325 52.325 55.048 -2.723 RESID 83 (A): CB 15.669 15.669 18.180 -2.511 RESID 83 (A): H 8.467 8.467 8.289 0.178 RESID 84 (A): N 118.529 118.529 119.047 -0.518 RESID 84 (A): HA 4.242 4.242 4.387 -0.145 RESID 84 (A): CA 49.989 49.989 53.454 -3.465 RESID 84 (A): CB 15.181 15.181 18.541 -3.360 RESID 84 (A): H 7.517 7.517 8.169 -0.652 RESID 85 (R): N 117.478 117.478 116.836 0.642 RESID 85 (R): HA 3.987 3.987 4.295 -0.308 RESID 85 (R): CA 55.691 55.691 57.752 -2.061 RESID 85 (R): CB 27.586 27.586 30.555 -2.969 RESID 85 (R): H 7.278 7.278 8.056 -0.778 RESID 86 (I): N 118.079 118.079 118.822 -0.743 RESID 86 (I): HA 3.747 3.747 4.229 -0.482 RESID 86 (I): CA 60.531 60.531 61.970 -1.439 RESID 86 (I): CB 36.213 36.213 40.022 -3.809 RESID 86 (I): H 7.286 7.286 7.822 -0.536 RESID 87 (D): N 117.833 117.833 121.904 -4.071 RESID 87 (D): HA 4.980 4.980 5.142 -0.162 RESID 87 (D): CA 47.642 47.642 51.950 -4.308 RESID 87 (D): CB 39.176 39.176 41.841 -2.665 RESID 87 (D): H 7.973 7.973 8.138 -0.165 RESID 88 (P): HA 4.641 4.641 4.340 0.301 RESID 88 (P): CA 60.549 60.549 64.132 -3.583 RESID 88 (P): CB 29.559 29.559 32.031 -2.472 RESID 89 (D): N 120.189 120.189 118.004 2.185 RESID 89 (D): HA 4.686 4.686 4.716 -0.030 RESID 89 (D): CB 39.373 39.373 40.987 -1.614 RESID 89 (D): H 7.960 7.960 8.443 -0.483 RESID 90 (I): N 120.372 120.372 121.202 -0.830 RESID 90 (I): HA 4.555 4.555 4.397 0.158 RESID 90 (I): CA 60.022 60.022 60.746 -0.724 RESID 90 (I): CB 38.198 38.198 39.813 -1.615 RESID 90 (I): H 7.234 7.234 7.359 -0.125 RESID 91 (W): N 122.596 122.596 125.324 -2.728 RESID 91 (W): HA 4.889 4.889 4.907 -0.018 RESID 91 (W): CA 52.667 52.667 56.316 -3.649 RESID 91 (W): CB 28.630 28.630 31.946 -3.316 RESID 91 (W): H 9.295 9.295 9.044 0.251 RESID 92 (V): N 118.958 118.958 121.251 -2.293 RESID 92 (V): HA 5.148 5.148 4.943 0.205 RESID 92 (V): CA 59.397 59.397 61.989 -2.592 RESID 92 (V): CB 31.825 31.825 35.059 -3.234 RESID 92 (V): H 9.040 9.040 8.470 0.570 RESID 93 (V): N 129.129 129.129 127.920 1.209 RESID 93 (V): HA 4.769 4.769 4.845 -0.076 RESID 93 (V): CA 57.315 57.315 60.992 -3.677 RESID 93 (V): CB 32.548 32.548 33.029 -0.481 RESID 93 (V): H 9.201 9.201 9.296 -0.095 RESID 94 (E): N 126.192 126.192 127.132 -0.940 RESID 94 (E): HA 5.412 5.412 5.017 0.395 RESID 94 (E): CA 51.764 51.764 54.557 -2.793 RESID 94 (E): CB 29.584 29.584 31.521 -1.938 RESID 94 (E): H 9.161 9.161 8.343 0.818 RESID 95 (I): N 125.285 125.285 126.010 -0.725 RESID 95 (I): HA 4.771 4.771 4.691 0.080 RESID 95 (I): CA 57.319 57.319 60.142 -2.823 RESID 95 (I): CB 38.475 38.475 40.776 -2.301 RESID 95 (I): H 9.347 9.347 8.822 0.525 RESID 96 (E): N 128.539 128.539 127.217 1.322 RESID 96 (E): HA 5.155 5.155 4.834 0.321 RESID 96 (E): CA 52.551 52.551 54.938 -2.387 RESID 96 (E): CB 29.061 29.061 31.796 -2.735 RESID 96 (E): H 9.390 9.390 9.044 0.346 RESID 97 (D): N 123.516 123.516 123.154 0.362 RESID 97 (D): HA 5.319 5.319 5.105 0.214 RESID 97 (D): CA 50.769 50.769 52.856 -2.087 RESID 97 (D): CB 45.837 45.837 44.333 1.504 RESID 97 (D): H 8.582 8.582 8.063 0.519 RESID 98 (R): N 127.597 127.597 121.996 5.601 RESID 98 (R): HA 4.071 4.071 3.950 0.121 RESID 98 (R): CA 56.486 56.486 59.123 -2.637 RESID 98 (R): CB 27.570 27.570 30.236 -2.666 RESID 98 (R): H 8.914 8.914 8.729 0.185 RESID 99 (D): N 115.196 115.196 118.018 -2.822 RESID 99 (D): HA 4.978 4.978 4.809 0.169 RESID 99 (D): CA 51.008 51.008 52.838 -1.830 RESID 99 (D): CB 39.782 39.782 41.185 -1.403 RESID 99 (D): H 7.379 7.379 8.669 -1.290 RESID 100 (G): N 106.976 106.976 107.855 -0.879 RESID 100 (G): CA 44.633 44.633 46.194 -1.562 RESID 100 (G): H 7.481 7.481 7.724 -0.243 RESID 101 (R): N 120.072 120.072 118.026 2.046 RESID 101 (R): HA 3.442 3.442 3.915 -0.473 RESID 101 (R): CA 54.187 54.187 55.625 -1.438 RESID 101 (R): CB 27.859 27.859 31.602 -3.743 RESID 101 (R): H 8.798 8.798 7.373 1.425 RESID 102 (H): N 112.990 112.990 116.864 -3.874 RESID 102 (H): HA 4.353 4.353 4.673 -0.320 RESID 102 (H): CA 51.683 51.683 54.605 -2.922 RESID 102 (H): CB 29.524 29.524 29.764 -0.240 RESID 102 (H): H 5.928 5.928 7.612 -1.684 RESID 103 (F): N 106.623 106.623 115.089 -8.466 RESID 103 (F): HA 3.393 3.393 4.062 -0.669 RESID 103 (F): CA 57.875 57.875 59.358 -1.483 RESID 103 (F): CB 33.351 33.351 37.002 -3.651 RESID 103 (F): H 6.660 6.660 7.620 -0.960 RESID 104 (L): N 123.743 123.743 119.611 4.132 RESID 104 (L): HA 4.248 4.248 4.269 -0.021 RESID 104 (L): CA 52.850 52.850 55.076 -2.226 RESID 104 (L): CB 38.257 38.257 41.725 -3.468 RESID 104 (L): H 10.737 10.737 7.611 3.126 RESID 105 (T): N 113.822 113.822 116.676 -2.854 RESID 105 (T): HA 4.313 4.313 4.181 0.132 RESID 105 (T): CA 59.658 59.658 63.330 -3.672 RESID 105 (T): CB 66.210 66.210 69.364 -3.154 RESID 105 (T): H 9.213 9.213 8.350 0.863 RESID 106 (E): N 123.871 123.871 121.268 2.603 RESID 106 (E): HA 4.613 4.613 4.515 0.098 RESID 106 (E): CB 24.135 24.135 29.367 -5.232 RESID 106 (E): H 7.734 7.734 8.017 -0.283 RESID 107 (P): HA 4.264 4.264 4.406 -0.142 RESID 107 (P): CA 61.464 61.464 63.042 -1.578 RESID 107 (P): CB 29.803 29.803 32.273 -2.470 RESID 108 (V): N 120.628 120.628 119.208 1.420 RESID 108 (V): CA 57.808 57.808 61.084 -3.276 RESID 108 (V): CB 32.190 32.190 34.405 -2.215 RESID 108 (V): H 8.137 8.137 8.277 -0.140 RESID 109 (E): N 128.850 128.850 127.139 1.711 RESID 109 (E): HA 4.439 4.439 4.446 -0.007 RESID 109 (E): CA 53.908 53.908 56.030 -2.122 RESID 109 (E): CB 28.447 28.447 31.413 -2.966 RESID 109 (E): H 9.095 9.095 9.039 0.056 N HA C CA CB H RESID 3 (L): 0.036 -0.449 ----- -1.833 -1.743 -0.180 RESID 4 (L): 3.948 -0.472 ----- -1.919 -1.705 0.048 RESID 5 (S): 4.792 0.362 ----- -0.233 -4.488 0.283 RESID 6 (T): 3.034 1.372 ----- -1.603 -2.191 -0.390 RESID 7 (D): -1.272 0.337 ----- -1.771 -3.656 1.925 RESID 8 (I): 4.546 0.013 ----- -2.342 -1.273 0.232 RESID 9 (W): 5.200 -0.456 ----- 1.653 -1.233 0.499 RESID 10 (V): 1.414 -0.411 ----- -2.313 -1.490 1.553 RESID 11 (A): 0.474 -0.215 ----- -2.425 -3.169 -0.751 RESID 12 (A): -0.557 -0.459 ----- -1.772 -4.071 0.188 RESID 13 (L): 0.466 -0.417 ----- -2.483 -3.387 -0.760 RESID 14 (I): -0.166 -0.453 ----- -2.522 -1.826 -0.538 RESID 15 (R): -1.787 -0.006 ----- -3.336 -2.573 -0.389 RESID 16 (R): -0.966 -0.403 ----- -0.887 -1.450 -0.605 RESID 17 (A): -0.248 1.458 ----- 8.331 -1.821 -0.205 RESID 18 (E): -0.489 -0.236 ----- -2.522 -2.780 0.702 RESID 19 (L): 2.880 -0.108 ----- -1.716 -2.345 0.429 RESID 20 (G): -0.284 ----- ----- -2.666 ----- -0.316 RESID 21 (G): -0.584 ----- ----- -1.829 ----- 0.036 RESID 22 (A): 1.302 0.055 ----- -3.622 -1.645 0.542 RESID 23 (F): -1.285 -0.133 ----- -2.876 -4.700 -0.035 RESID 24 (A): 2.080 0.078 ----- -4.147 -0.856 0.928 RESID 25 (T): 1.286 -0.018 ----- -3.786 -1.732 0.591 RESID 26 (V): 2.051 -0.577 ----- -0.867 -4.681 0.298 RESID 27 (A): 1.512 -0.184 ----- -1.606 -3.925 -0.810 RESID 28 (R): -1.275 -0.265 ----- -1.699 -2.927 0.655 RESID 29 (K): 2.264 0.218 ----- -0.878 -2.832 0.152 RESID 30 (G): ----- ----- ----- -2.882 ----- ----- RESID 31 (D): -0.549 -0.071 ----- -2.215 -1.450 0.296 RESID 32 (A): 3.975 0.060 ----- -1.594 -2.055 0.366 RESID 33 (R): -2.681 0.152 ----- -1.317 -2.859 -0.036 RESID 34 (A): 0.804 0.237 ----- -3.366 -2.250 0.484 RESID 35 (G): -1.441 ----- ----- -0.209 ----- -0.007 RESID 36 (A): 0.135 -0.371 ----- -2.387 -3.302 0.701 RESID 37 (V): -1.066 -0.479 ----- ----- -2.914 -0.504 RESID 38 (L): -2.473 0.135 ----- -2.213 -1.272 -0.173 RESID 39 (V): -3.404 0.074 ----- -2.705 -0.043 0.104 RESID 40 (K): 1.154 -0.034 ----- -6.213 -5.020 0.263 RESID 41 (A): 5.054 -0.447 ----- 1.849 -5.615 0.089 RESID 42 (V): 6.096 -0.247 ----- -1.704 -2.024 1.327 RESID 43 (D): -0.791 -0.079 ----- -4.176 -2.420 0.530 RESID 44 (R): -2.387 0.024 ----- -3.277 -1.972 -0.311 RESID 45 (R): 1.364 -0.102 ----- -1.753 -2.420 0.302 RESID 46 (E): -0.875 -0.037 ----- -3.060 -1.485 -0.581 RESID 47 (G): -0.552 ----- ----- -1.921 ----- -0.189 RESID 48 (T): -1.496 0.123 ----- -3.192 -1.625 0.025 RESID 49 (A): 0.722 0.123 ----- -2.881 -1.333 0.078 RESID 50 (R): -2.376 0.002 ----- -2.855 -1.038 -0.710 RESID 51 (L): -0.186 0.577 ----- -3.835 -0.584 0.169 RESID 52 (F): 0.931 -0.031 ----- -2.171 -2.418 0.113 RESID 53 (S): 0.864 -0.427 ----- -2.479 -1.927 0.524 RESID 54 (E): 0.778 -0.555 ----- -2.200 2.587 0.371 RESID 55 (A): 5.360 -0.101 ----- -2.830 -1.516 0.664 RESID 56 (T): -1.169 -0.010 ----- -2.981 -2.964 -0.063 RESID 57 (R): 0.606 0.009 ----- -3.513 -1.378 -0.004 RESID 58 (G): 0.585 ----- ----- -1.821 ----- -0.011 RESID 59 (D): -0.145 -0.107 ----- -2.736 -3.319 0.510 RESID 60 (G): -0.110 ----- ----- -2.375 ----- -0.032 RESID 61 (E): 0.849 -0.112 ----- -2.101 -2.325 -0.059 RESID 62 (R): -2.879 0.160 ----- -4.081 -2.605 -0.228 RESID 63 (F): 3.383 0.113 ----- -2.981 -0.860 0.531 RESID 64 (W): -0.652 -0.183 ----- -2.700 -1.081 0.773 RESID 65 (M): -3.482 -0.077 ----- -3.695 -3.028 0.356 RESID 66 (Q): 1.172 0.613 ----- -2.606 -0.078 0.177 RESID 67 (P): ----- -0.196 ----- -2.595 -1.980 ----- RESID 68 (V): -2.278 -0.131 ----- -4.267 -0.730 0.767 RESID 69 (R): -2.229 0.010 ----- -4.206 -2.497 -0.391 RESID 70 (S): 1.942 0.013 ----- -3.340 -1.904 0.250 RESID 71 (T): -1.573 0.673 ----- -3.138 -2.414 -0.070 RESID 72 (F): 2.079 0.554 ----- -5.075 -2.477 1.110 RESID 73 (E): 3.575 -0.514 ----- -2.138 5.899 -0.165 RESID 74 (P): ----- ----- ----- ----- -2.022 ----- RESID 75 (D): -3.481 -0.106 ----- -1.952 -2.913 -0.460 RESID 76 (L): 1.386 -0.116 ----- -3.762 -4.977 -0.141 RESID 77 (D): 1.089 0.017 ----- -2.717 -3.709 -0.531 RESID 78 (A): 1.097 0.073 ----- -2.004 -2.932 0.352 RESID 79 (Y): -0.756 -0.170 ----- -3.119 -2.555 -1.072 RESID 80 (A): 3.172 -0.362 ----- -1.985 -2.771 0.315 RESID 81 (E): 0.172 -0.291 ----- -1.871 -2.866 0.588 RESID 82 (R): 0.686 -0.265 ----- -2.034 -5.252 -0.457 RESID 83 (A): 0.947 -0.193 ----- -2.723 -2.511 0.178 RESID 84 (A): -0.518 -0.145 ----- -3.465 -3.360 -0.652 RESID 85 (R): 0.642 -0.308 ----- -2.061 -2.969 -0.778 RESID 86 (I): -0.743 -0.482 ----- -1.439 -3.809 -0.536 RESID 87 (D): -4.071 -0.162 ----- -4.308 -2.665 -0.165 RESID 88 (P): ----- 0.301 ----- -3.583 -2.472 ----- RESID 89 (D): 2.185 -0.030 ----- ----- -1.614 -0.483 RESID 90 (I): -0.830 0.158 ----- -0.724 -1.615 -0.125 RESID 91 (W): -2.728 -0.018 ----- -3.649 -3.316 0.251 RESID 92 (V): -2.293 0.205 ----- -2.592 -3.234 0.570 RESID 93 (V): 1.209 -0.076 ----- -3.677 -0.481 -0.095 RESID 94 (E): -0.940 0.395 ----- -2.793 -1.938 0.818 RESID 95 (I): -0.725 0.080 ----- -2.823 -2.301 0.525 RESID 96 (E): 1.322 0.321 ----- -2.387 -2.735 0.346 RESID 97 (D): 0.362 0.214 ----- -2.087 1.504 0.519 RESID 98 (R): 5.601 0.121 ----- -2.637 -2.666 0.185 RESID 99 (D): -2.822 0.169 ----- -1.830 -1.403 -1.290 RESID 100 (G): -0.879 ----- ----- -1.562 ----- -0.243 RESID 101 (R): 2.046 -0.473 ----- -1.438 -3.743 1.425 RESID 102 (H): -3.874 -0.320 ----- -2.922 -0.240 -1.684 RESID 103 (F): -8.466 -0.669 ----- -1.483 -3.651 -0.960 RESID 104 (L): 4.132 -0.021 ----- -2.226 -3.468 3.126 RESID 105 (T): -2.854 0.132 ----- -3.672 -3.154 0.863 RESID 106 (E): 2.603 0.098 ----- ----- -5.232 -0.283 RESID 107 (P): ----- -0.142 ----- -1.578 -2.470 ----- RESID 108 (V): 1.420 ----- ----- -3.276 -2.215 -0.140 RESID 109 (E): 1.711 -0.007 ----- -2.122 -2.966 0.056 DATA CS_STAT_INFO N RMS: 2.426 ppm Count: 102 Average Difference: -0.302 +/- 2.419 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 98 Average Difference: 0.049 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.827 ppm Count: 104 Average Difference: 2.362 +/- 1.561 ppm DATA CS_STAT_INFO CB RMS: 2.807 ppm Count: 100 Average Difference: 2.328 +/- 1.575 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 102 Average Difference: -0.112 +/- 0.657 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.380 4.380 4.612 -0.232 RESID 2 (M): CA 52.819 52.819 54.957 -2.138 RESID 2 (M): CB 30.830 30.830 32.995 -2.165 RESID 3 (L): N 123.960 123.960 123.608 0.352 RESID 3 (L): HA 4.290 4.290 4.642 -0.352 RESID 3 (L): CA 52.670 52.670 54.419 -1.749 RESID 3 (L): CB 39.928 39.928 41.999 -2.071 RESID 3 (L): H 8.399 8.399 8.434 -0.035 RESID 4 (L): N 123.372 123.372 121.505 1.867 RESID 4 (L): HA 4.457 4.457 4.411 0.046 RESID 4 (L): CA 51.647 51.647 54.617 -2.970 RESID 4 (L): CB 41.002 41.002 42.688 -1.686 RESID 4 (L): H 8.134 8.134 7.992 0.142 RESID 5 (S): N 117.439 117.439 112.407 5.032 RESID 5 (S): HA 4.628 4.628 4.513 0.115 RESID 5 (S): CA 56.192 56.192 56.587 -0.395 RESID 5 (S): CB 61.291 61.291 65.468 -4.177 RESID 5 (S): H 8.075 8.075 7.555 0.520 RESID 6 (T): N 121.297 121.297 118.945 2.352 RESID 6 (T): HA 3.713 3.713 3.814 -0.101 RESID 6 (T): CA 64.981 64.981 67.230 -2.249 RESID 6 (T): CB 65.860 65.860 68.668 -2.808 RESID 6 (T): H 7.681 7.681 8.074 -0.393 RESID 7 (D): N 119.550 119.550 120.676 -1.126 RESID 7 (D): HA 3.742 3.742 3.797 -0.055 RESID 7 (D): CA 54.997 54.997 56.688 -1.691 RESID 7 (D): CB 36.792 36.792 40.470 -3.678 RESID 7 (D): H 9.044 9.044 7.562 1.482 RESID 8 (I): N 123.495 123.495 118.706 4.789 RESID 8 (I): HA 3.721 3.721 3.725 -0.004 RESID 8 (I): CA 60.975 60.975 64.376 -3.401 RESID 8 (I): CB 35.127 35.127 36.632 -1.505 RESID 8 (I): H 7.749 7.749 7.815 -0.066 RESID 9 (W): N 124.446 124.446 119.589 4.857 RESID 9 (W): HA 3.844 3.844 4.417 -0.573 RESID 9 (W): CA 60.136 60.136 59.947 0.189 RESID 9 (W): CB 26.975 26.975 28.404 -1.429 RESID 9 (W): H 8.232 8.232 7.169 1.063 RESID 10 (V): N 121.207 121.207 121.057 0.150 RESID 10 (V): HA 3.165 3.165 3.589 -0.424 RESID 10 (V): CA 64.235 64.235 67.084 -2.849 RESID 10 (V): CB 29.016 29.016 30.945 -1.929 RESID 10 (V): H 9.240 9.240 7.871 1.369 RESID 11 (A): N 120.679 120.679 120.577 0.102 RESID 11 (A): HA 3.849 3.849 4.017 -0.168 RESID 11 (A): CA 52.479 52.479 54.754 -2.275 RESID 11 (A): CB 15.145 15.145 18.184 -3.039 RESID 11 (A): H 7.718 7.718 8.441 -0.723 RESID 12 (A): N 120.217 120.217 122.437 -2.220 RESID 12 (A): HA 3.905 3.905 4.189 -0.284 RESID 12 (A): CA 51.996 51.996 54.386 -2.390 RESID 12 (A): CB 14.939 14.939 18.449 -3.510 RESID 12 (A): H 7.642 7.642 7.282 0.360 RESID 13 (L): N 122.821 122.821 121.740 1.081 RESID 13 (L): HA 3.545 3.545 4.030 -0.485 RESID 13 (L): CA 55.541 55.541 57.904 -2.363 RESID 13 (L): CB 38.449 38.449 41.863 -3.414 RESID 13 (L): H 7.320 7.320 8.503 -1.183 RESID 14 (I): N 117.258 117.258 118.297 -1.039 RESID 14 (I): HA 3.052 3.052 3.550 -0.498 RESID 14 (I): CA 62.205 62.205 64.579 -2.374 RESID 14 (I): CB 34.777 34.777 36.356 -1.579 RESID 14 (I): H 8.105 8.105 8.545 -0.440 RESID 15 (R): N 117.921 117.921 119.700 -1.779 RESID 15 (R): HA 3.960 3.960 3.937 0.023 RESID 15 (R): CA 56.068 56.068 60.029 -3.961 RESID 15 (R): CB 27.302 27.302 29.914 -2.612 RESID 15 (R): H 7.574 7.574 7.747 -0.173 RESID 16 (R): N 118.635 118.635 118.186 0.449 RESID 16 (R): HA 3.701 3.701 4.038 -0.337 RESID 16 (R): CA 57.654 57.654 58.521 -0.867 RESID 16 (R): CB 28.131 28.131 29.615 -1.484 RESID 16 (R): H 7.832 7.832 8.147 -0.315 RESID 17 (A): N 122.335 122.335 122.654 -0.319 RESID 17 (A): HA 3.052 3.052 2.298 0.754 RESID 17 (A): CA 62.360 62.360 53.968 8.392 RESID 17 (A): CB 15.553 15.553 18.752 -3.199 RESID 17 (A): H 7.856 7.856 8.048 -0.192 RESID 18 (E): N 118.223 118.223 120.067 -1.844 RESID 18 (E): HA 3.991 3.991 4.185 -0.194 RESID 18 (E): CA 56.489 56.489 58.855 -2.366 RESID 18 (E): CB 26.786 26.786 29.527 -2.741 RESID 18 (E): H 8.303 8.303 8.037 0.266 RESID 19 (L): N 122.454 122.454 120.228 2.226 RESID 19 (L): HA 4.004 4.004 4.093 -0.089 RESID 19 (L): CA 54.857 54.857 57.053 -2.196 RESID 19 (L): CB 39.115 39.115 41.975 -2.860 RESID 19 (L): H 8.402 8.402 8.232 0.170 RESID 20 (G): N 105.446 105.446 104.406 1.040 RESID 20 (G): CA 42.743 42.743 44.758 -2.015 RESID 20 (G): H 7.468 7.468 7.406 0.062 RESID 21 (G): N 107.714 107.714 109.252 -1.538 RESID 21 (G): CA 42.627 42.627 44.824 -2.197 RESID 21 (G): H 7.754 7.754 7.699 0.055 RESID 22 (A): N 123.725 123.725 121.289 2.436 RESID 22 (A): HA 4.664 4.664 4.668 -0.004 RESID 22 (A): CA 48.238 48.238 51.005 -2.767 RESID 22 (A): CB 19.283 19.283 21.149 -1.866 RESID 22 (A): H 8.012 8.012 7.574 0.438 RESID 23 (F): N 117.564 117.564 121.126 -3.562 RESID 23 (F): HA 4.839 4.839 4.766 0.073 RESID 23 (F): CA 53.762 53.762 56.269 -2.506 RESID 23 (F): CB 38.656 38.656 40.868 -2.212 RESID 23 (F): H 8.128 8.128 8.749 -0.621 RESID 24 (A): N 128.638 128.638 130.583 -1.945 RESID 24 (A): HA 5.452 5.452 5.491 -0.039 RESID 24 (A): CA 47.511 47.511 50.328 -2.817 RESID 24 (A): CB 21.378 21.378 21.653 -0.275 RESID 24 (A): H 8.542 8.542 8.080 0.462 RESID 25 (T): N 115.207 115.207 115.484 -0.277 RESID 25 (T): HA 4.394 4.394 4.597 -0.203 RESID 25 (T): CA 57.830 57.830 60.919 -3.089 RESID 25 (T): CB 69.095 69.095 71.916 -2.821 RESID 25 (T): H 9.003 9.003 8.501 0.502 RESID 26 (V): N 125.712 125.712 123.498 2.214 RESID 26 (V): HA 4.182 4.182 4.776 -0.594 RESID 26 (V): CA 60.486 60.486 60.537 -0.051 RESID 26 (V): CB 28.548 28.548 33.983 -5.435 RESID 26 (V): H 8.739 8.739 8.506 0.233 RESID 27 (A): N 134.206 134.206 131.410 2.796 RESID 27 (A): HA 4.245 4.245 4.552 -0.307 RESID 27 (A): CA 50.742 50.742 52.013 -1.270 RESID 27 (A): CB 16.531 16.531 20.993 -4.462 RESID 27 (A): H 8.412 8.412 8.943 -0.531 RESID 28 (R): N 117.751 117.751 119.990 -2.239 RESID 28 (R): HA 4.208 4.208 4.455 -0.247 RESID 28 (R): CA 53.658 53.658 55.829 -2.171 RESID 28 (R): CB 31.000 31.000 33.350 -2.350 RESID 28 (R): H 8.090 8.090 7.567 0.523 RESID 29 (K): N 128.417 128.417 126.632 1.785 RESID 29 (K): HA 3.109 3.109 3.159 -0.050 RESID 29 (K): CA 52.792 52.792 54.099 -1.307 RESID 29 (K): CB 30.289 30.289 33.001 -2.712 RESID 29 (K): H 8.536 8.536 8.375 0.161 RESID 30 (G): CA 40.858 40.858 43.668 -2.810 RESID 31 (D): N 120.477 120.477 121.202 -0.725 RESID 31 (D): HA 4.504 4.504 4.540 -0.036 RESID 31 (D): CA 52.637 52.637 55.665 -3.028 RESID 31 (D): CB 40.350 40.350 41.933 -1.583 RESID 31 (D): H 8.445 8.445 8.094 0.351 RESID 32 (A): N 133.865 133.865 129.879 3.986 RESID 32 (A): HA 4.369 4.369 4.447 -0.078 RESID 32 (A): CA 53.287 53.287 54.999 -1.712 RESID 32 (A): CB 17.055 17.055 19.213 -2.158 RESID 32 (A): H 9.236 9.236 8.983 0.253 RESID 33 (R): N 113.991 113.991 118.668 -4.677 RESID 33 (R): HA 4.414 4.414 4.174 0.240 RESID 33 (R): CA 55.785 55.785 59.116 -3.331 RESID 33 (R): CB 28.183 28.183 30.905 -2.723 RESID 33 (R): H 7.913 7.913 8.522 -0.609 RESID 34 (A): N 120.593 120.593 117.726 2.867 RESID 34 (A): HA 4.674 4.674 4.549 0.125 RESID 34 (A): CA 48.536 48.536 50.961 -2.425 RESID 34 (A): CB 17.814 17.814 20.011 -2.197 RESID 34 (A): H 8.306 8.306 7.818 0.488 RESID 35 (G): N 107.349 107.349 109.056 -1.707 RESID 35 (G): CA 44.450 44.450 44.823 -0.373 RESID 35 (G): H 7.715 7.715 7.907 -0.192 RESID 36 (A): N 127.073 127.073 125.974 1.099 RESID 36 (A): HA 4.358 4.358 4.879 -0.521 RESID 36 (A): CA 49.141 49.141 51.330 -2.189 RESID 36 (A): CB 16.967 16.967 20.506 -3.539 RESID 36 (A): H 8.935 8.935 8.197 0.738 RESID 37 (V): N 116.903 116.903 118.862 -1.959 RESID 37 (V): HA 4.749 4.749 4.462 0.287 RESID 37 (V): CB 33.582 33.582 34.706 -1.124 RESID 37 (V): H 7.830 7.830 8.275 -0.445 RESID 38 (L): N 126.366 126.366 126.960 -0.594 RESID 38 (L): HA 5.531 5.531 5.431 0.100 RESID 38 (L): CA 50.875 50.875 53.773 -2.898 RESID 38 (L): CB 41.970 41.970 44.304 -2.334 RESID 38 (L): H 8.926 8.926 8.271 0.655 RESID 39 (V): N 121.843 121.843 124.168 -2.325 RESID 39 (V): HA 4.879 4.879 4.688 0.191 RESID 39 (V): CA 58.343 58.343 61.154 -2.811 RESID 39 (V): CB 32.192 32.192 31.791 0.401 RESID 39 (V): H 8.819 8.819 9.308 -0.489 RESID 40 (K): N 129.592 129.592 128.255 1.337 RESID 40 (K): HA 5.279 5.279 4.649 0.630 RESID 40 (K): CA 47.991 47.991 55.462 -7.471 RESID 40 (K): CB 31.682 31.682 34.725 -3.043 RESID 40 (K): H 9.438 9.438 8.796 0.642 RESID 41 (A): N 131.659 131.659 129.748 1.911 RESID 41 (A): HA 5.249 5.249 5.314 -0.065 RESID 41 (A): CA 51.816 51.816 50.726 1.090 RESID 41 (A): CB 17.645 17.645 21.748 -4.103 RESID 41 (A): H 9.349 9.349 8.882 0.467 RESID 42 (V): N 127.668 127.668 123.180 4.488 RESID 42 (V): HA 4.269 4.269 3.917 0.352 RESID 42 (V): CA 59.621 59.621 63.098 -3.477 RESID 42 (V): CB 31.878 31.878 33.558 -1.680 RESID 42 (V): H 9.517 9.517 8.609 0.908 RESID 43 (D): N 127.524 127.524 124.660 2.864 RESID 43 (D): HA 4.886 4.886 5.235 -0.349 RESID 43 (D): CA 49.630 49.630 52.597 -2.967 RESID 43 (D): CB 38.527 38.527 41.316 -2.789 RESID 43 (D): H 8.821 8.821 8.635 0.186 RESID 44 (R): N 123.676 123.676 123.441 0.235 RESID 44 (R): HA 4.095 4.095 4.226 -0.132 RESID 44 (R): CA 54.671 54.671 56.945 -2.274 RESID 44 (R): CB 28.094 28.094 29.758 -1.664 RESID 44 (R): H 8.435 8.435 8.115 0.320 RESID 45 (R): N 120.486 120.486 118.666 1.820 RESID 45 (R): HA 4.131 4.131 4.386 -0.255 RESID 45 (R): CA 56.607 56.607 57.786 -1.179 RESID 45 (R): CB 28.064 28.064 30.496 -2.432 RESID 45 (R): H 8.551 8.551 8.178 0.373 RESID 46 (E): N 116.189 116.189 117.720 -1.531 RESID 46 (E): HA 4.253 4.253 4.428 -0.175 RESID 46 (E): CA 53.438 53.438 56.208 -2.770 RESID 46 (E): CB 28.616 28.616 30.481 -1.865 RESID 46 (E): H 7.918 7.918 8.454 -0.536 RESID 47 (G): N 108.218 108.218 110.135 -1.917 RESID 47 (G): CA 43.970 43.970 45.839 -1.869 RESID 47 (G): H 8.159 8.159 8.197 -0.038 RESID 48 (T): N 109.683 109.683 109.416 0.267 RESID 48 (T): HA 4.639 4.639 4.698 -0.059 RESID 48 (T): CA 57.215 57.215 59.427 -2.212 RESID 48 (T): CB 69.275 69.275 71.878 -2.603 RESID 48 (T): H 7.485 7.485 7.766 -0.281 RESID 49 (A): N 122.571 122.571 121.676 0.895 RESID 49 (A): HA 5.156 5.156 4.833 0.323 RESID 49 (A): CA 48.011 48.011 51.269 -3.258 RESID 49 (A): CB 21.004 21.004 22.216 -1.212 RESID 49 (A): H 8.530 8.530 8.420 0.110 RESID 50 (R): N 115.654 115.654 118.312 -2.658 RESID 50 (R): HA 4.640 4.640 4.621 0.019 RESID 50 (R): CA 51.506 51.506 54.100 -2.594 RESID 50 (R): CB 33.832 33.832 34.190 -0.358 RESID 50 (R): H 8.168 8.168 8.520 -0.352 RESID 51 (L): N 122.400 122.400 122.709 -0.309 RESID 51 (L): HA 5.274 5.274 4.386 0.888 RESID 51 (L): CA 50.376 50.376 53.896 -3.520 RESID 51 (L): CB 44.159 44.159 44.928 -0.769 RESID 51 (L): H 8.213 8.213 8.241 -0.028 RESID 52 (F): N 124.579 124.579 123.466 1.113 RESID 52 (F): HA 5.550 5.550 5.563 -0.013 RESID 52 (F): CA 53.674 53.674 55.465 -1.791 RESID 52 (F): CB 40.619 40.619 42.208 -1.589 RESID 52 (F): H 9.546 9.546 8.454 1.092 RESID 53 (S): N 115.953 115.953 117.923 -1.970 RESID 53 (S): HA 5.267 5.267 5.442 -0.175 RESID 53 (S): CA 53.513 53.513 57.407 -3.893 RESID 53 (S): CB 64.255 64.255 66.103 -1.848 RESID 53 (S): H 9.727 9.727 9.036 0.691 RESID 54 (E): N 124.987 124.987 125.409 -0.422 RESID 54 (E): HA 3.608 3.608 3.604 0.004 RESID 54 (E): CA 53.317 53.317 55.718 -2.401 RESID 54 (E): CB 32.677 32.677 29.330 3.347 RESID 54 (E): H 8.431 8.431 8.020 0.411 RESID 55 (A): N 127.789 127.789 125.393 2.396 RESID 55 (A): HA 4.260 4.260 4.390 -0.130 RESID 55 (A): CA 48.005 48.005 50.633 -2.628 RESID 55 (A): CB 19.682 19.682 21.190 -1.508 RESID 55 (A): H 8.430 8.430 7.979 0.451 RESID 56 (T): N 111.341 111.341 111.735 -0.394 RESID 56 (T): HA 5.038 5.038 4.636 0.402 RESID 56 (T): CA 58.078 58.078 60.982 -2.904 RESID 56 (T): CB 68.505 68.505 71.514 -3.009 RESID 56 (T): H 7.923 7.923 7.948 -0.025 RESID 57 (R): N 124.295 124.295 125.569 -1.274 RESID 57 (R): HA 4.587 4.587 4.546 0.041 RESID 57 (R): CA 52.325 52.325 55.993 -3.668 RESID 57 (R): CB 29.667 29.667 30.449 -0.782 RESID 57 (R): H 9.054 9.054 8.331 0.723 RESID 58 (G): N 109.220 109.220 108.210 1.010 RESID 58 (G): CA 44.596 44.596 45.718 -1.122 RESID 58 (G): H 8.706 8.706 8.467 0.239 RESID 59 (D): N 120.555 120.555 119.579 0.976 RESID 59 (D): HA 4.586 4.586 4.768 -0.182 RESID 59 (D): CA 50.369 50.369 53.099 -2.730 RESID 59 (D): CB 37.397 37.397 41.318 -3.921 RESID 59 (D): H 8.194 8.194 7.822 0.372 RESID 60 (G): N 107.833 107.833 108.953 -1.120 RESID 60 (G): CA 42.913 42.913 45.388 -2.475 RESID 60 (G): H 7.999 7.999 8.101 -0.102 RESID 61 (E): N 121.205 121.205 119.593 1.612 RESID 61 (E): HA 4.186 4.186 4.319 -0.133 RESID 61 (E): CA 53.994 53.994 55.345 -1.351 RESID 61 (E): CB 27.931 27.931 29.155 -1.224 RESID 61 (E): H 7.910 7.910 8.681 -0.771 RESID 62 (R): N 125.261 125.261 125.441 -0.180 RESID 62 (R): HA 4.812 4.812 4.752 0.060 RESID 62 (R): CA 52.887 52.887 56.975 -4.088 RESID 62 (R): CB 28.918 28.918 31.439 -2.521 RESID 62 (R): H 8.219 8.219 7.691 0.528 RESID 63 (F): N 120.777 120.777 117.796 2.981 RESID 63 (F): HA 4.879 4.879 4.798 0.081 RESID 63 (F): CA 52.800 52.800 55.659 -2.859 RESID 63 (F): CB 39.163 39.163 40.928 -1.765 RESID 63 (F): H 8.431 8.431 8.161 0.270 RESID 64 (W): N 119.550 119.550 120.061 -0.511 RESID 64 (W): HA 5.026 5.026 5.245 -0.219 RESID 64 (W): CA 53.189 53.189 55.795 -2.606 RESID 64 (W): CB 29.883 29.883 31.143 -1.260 RESID 64 (W): H 8.914 8.914 8.042 0.872 RESID 65 (M): N 118.324 118.324 121.123 -2.799 RESID 65 (M): HA 5.156 5.156 5.235 -0.079 RESID 65 (M): CA 50.438 50.438 53.943 -3.505 RESID 65 (M): CB 32.296 32.296 35.447 -3.151 RESID 65 (M): H 9.282 9.282 8.912 0.370 RESID 66 (Q): N 119.469 119.469 118.739 0.730 RESID 66 (Q): HA 5.514 5.514 5.138 0.376 RESID 66 (Q): CA 49.965 49.965 52.424 -2.459 RESID 66 (Q): CB 28.500 28.500 28.015 0.485 RESID 66 (Q): H 8.785 8.785 8.975 -0.190 RESID 67 (P): HA 4.121 4.121 4.332 -0.211 RESID 67 (P): CA 60.866 60.866 63.328 -2.462 RESID 67 (P): CB 30.037 30.037 31.923 -1.886 RESID 68 (V): N 119.433 119.433 120.536 -1.103 RESID 68 (V): HA 3.959 3.959 4.063 -0.104 RESID 68 (V): CA 57.834 57.834 62.069 -4.235 RESID 68 (V): CB 31.032 31.032 30.824 0.208 RESID 68 (V): H 8.464 8.464 7.686 0.778 RESID 69 (R): N 127.119 127.119 129.232 -2.113 RESID 69 (R): HA 4.336 4.336 4.280 0.056 RESID 69 (R): CA 51.812 51.812 56.253 -4.441 RESID 69 (R): CB 25.923 25.923 28.789 -2.866 RESID 69 (R): H 8.519 8.519 8.947 -0.428 RESID 70 (S): N 115.574 115.574 113.035 2.539 RESID 70 (S): HA 4.598 4.598 4.639 -0.041 RESID 70 (S): CA 54.127 54.127 56.904 -2.777 RESID 70 (S): CB 62.189 62.189 64.171 -1.982 RESID 70 (S): H 7.955 7.955 7.693 0.262 RESID 71 (T): N 114.592 114.592 113.253 1.339 RESID 71 (T): HA 5.244 5.244 4.650 0.594 RESID 71 (T): CA 58.147 58.147 61.431 -3.284 RESID 71 (T): CB 66.895 66.895 69.454 -2.559 RESID 71 (T): H 8.285 8.285 8.240 0.045 RESID 72 (F): N 125.101 125.101 123.941 1.160 RESID 72 (F): HA 4.941 4.941 4.371 0.570 RESID 72 (F): CA 53.135 53.135 57.935 -4.800 RESID 72 (F): CB 36.931 36.931 39.440 -2.509 RESID 72 (F): H 8.649 8.649 7.529 1.120 RESID 73 (E): N 129.014 129.014 124.572 4.442 RESID 73 (E): HA 3.551 3.551 4.017 -0.466 RESID 73 (E): CA 59.415 59.415 61.969 -2.554 RESID 73 (E): CB 33.892 33.892 28.096 5.796 RESID 73 (E): H 9.018 9.018 9.200 -0.182 RESID 74 (P): CB 29.097 29.097 31.165 -2.068 RESID 75 (D): N 116.246 116.246 121.325 -5.079 RESID 75 (D): HA 4.450 4.450 4.598 -0.148 RESID 75 (D): CA 54.550 54.550 56.799 -2.249 RESID 75 (D): CB 37.741 37.741 40.769 -3.028 RESID 75 (D): H 7.493 7.493 7.946 -0.453 RESID 76 (L): N 121.503 121.503 121.346 0.157 RESID 76 (L): HA 3.986 3.986 3.931 0.055 RESID 76 (L): CA 54.244 54.244 58.428 -4.184 RESID 76 (L): CB 37.239 37.239 41.891 -4.652 RESID 76 (L): H 7.651 7.651 8.393 -0.742 RESID 77 (D): N 120.554 120.554 118.170 2.384 RESID 77 (D): HA 4.291 4.291 4.362 -0.071 RESID 77 (D): CA 54.695 54.695 57.409 -2.714 RESID 77 (D): CB 37.194 37.194 40.321 -3.127 RESID 77 (D): H 8.117 8.117 8.780 -0.663 RESID 78 (A): N 121.953 121.953 121.998 -0.045 RESID 78 (A): HA 4.143 4.143 4.305 -0.162 RESID 78 (A): CA 52.370 52.370 54.471 -2.101 RESID 78 (A): CB 15.399 15.399 18.227 -2.828 RESID 78 (A): H 7.904 7.904 7.560 0.344 RESID 79 (Y): N 119.746 119.746 120.290 -0.544 RESID 79 (Y): HA 3.889 3.889 4.040 -0.151 RESID 79 (Y): CA 59.385 59.385 62.299 -2.914 RESID 79 (Y): CB 35.811 35.811 38.239 -2.428 RESID 79 (Y): H 7.422 7.422 8.344 -0.922 RESID 80 (A): N 122.107 122.107 119.077 3.030 RESID 80 (A): HA 3.770 3.770 4.062 -0.292 RESID 80 (A): CA 52.530 52.530 54.757 -2.227 RESID 80 (A): CB 15.378 15.378 18.198 -2.820 RESID 80 (A): H 8.376 8.376 8.106 0.270 RESID 81 (E): N 118.620 118.620 118.322 0.298 RESID 81 (E): HA 3.844 3.844 4.079 -0.235 RESID 81 (E): CA 56.713 56.713 59.039 -2.326 RESID 81 (E): CB 26.879 26.879 29.665 -2.786 RESID 81 (E): H 8.149 8.149 7.524 0.625 RESID 82 (R): N 120.032 120.032 118.614 1.418 RESID 82 (R): HA 3.748 3.748 4.153 -0.405 RESID 82 (R): CA 56.787 56.787 58.172 -1.385 RESID 82 (R): CB 25.153 25.153 30.758 -5.605 RESID 82 (R): H 7.535 7.535 7.856 -0.321 RESID 83 (A): N 122.089 122.089 121.684 0.405 RESID 83 (A): HA 3.708 3.708 3.953 -0.245 RESID 83 (A): CA 52.325 52.325 54.873 -2.549 RESID 83 (A): CB 15.669 15.669 18.515 -2.846 RESID 83 (A): H 8.467 8.467 8.222 0.245 RESID 84 (A): N 118.529 118.529 117.361 1.168 RESID 84 (A): HA 4.242 4.242 4.229 0.013 RESID 84 (A): CA 49.989 49.989 52.262 -2.273 RESID 84 (A): CB 15.181 15.181 17.770 -2.589 RESID 84 (A): H 7.517 7.517 7.708 -0.191 RESID 85 (R): N 117.478 117.478 116.827 0.651 RESID 85 (R): HA 3.987 3.987 4.377 -0.390 RESID 85 (R): CA 55.691 55.691 56.890 -1.199 RESID 85 (R): CB 27.586 27.586 31.719 -4.133 RESID 85 (R): H 7.278 7.278 7.725 -0.447 RESID 86 (I): N 118.079 118.079 118.763 -0.684 RESID 86 (I): HA 3.747 3.747 4.227 -0.480 RESID 86 (I): CA 60.531 60.531 61.634 -1.103 RESID 86 (I): CB 36.213 36.213 39.879 -3.666 RESID 86 (I): H 7.286 7.286 7.733 -0.447 RESID 87 (D): N 117.833 117.833 122.269 -4.436 RESID 87 (D): HA 4.980 4.980 4.734 0.246 RESID 87 (D): CA 47.642 47.642 54.310 -6.668 RESID 87 (D): CB 39.176 39.176 41.354 -2.178 RESID 87 (D): H 7.973 7.973 8.025 -0.052 RESID 88 (P): HA 4.641 4.641 4.361 0.280 RESID 88 (P): CA 60.549 60.549 64.017 -3.468 RESID 88 (P): CB 29.559 29.559 32.490 -2.931 RESID 89 (D): N 120.189 120.189 117.756 2.433 RESID 89 (D): HA 4.686 4.686 4.758 -0.072 RESID 89 (D): CB 39.373 39.373 41.450 -2.077 RESID 89 (D): H 7.960 7.960 8.066 -0.106 RESID 90 (I): N 120.372 120.372 122.479 -2.107 RESID 90 (I): HA 4.555 4.555 4.831 -0.276 RESID 90 (I): CA 60.022 60.022 59.585 0.437 RESID 90 (I): CB 38.198 38.198 40.622 -2.424 RESID 90 (I): H 7.234 7.234 8.413 -1.179 RESID 91 (W): N 122.596 122.596 127.552 -4.956 RESID 91 (W): HA 4.889 4.889 5.064 -0.175 RESID 91 (W): CA 52.667 52.667 56.672 -4.005 RESID 91 (W): CB 28.630 28.630 31.082 -2.452 RESID 91 (W): H 9.295 9.295 9.234 0.061 RESID 92 (V): N 118.958 118.958 120.184 -1.226 RESID 92 (V): HA 5.148 5.148 4.396 0.752 RESID 92 (V): CA 59.397 59.397 62.117 -2.720 RESID 92 (V): CB 31.825 31.825 33.953 -2.128 RESID 92 (V): H 9.040 9.040 8.353 0.687 RESID 93 (V): N 129.129 129.129 128.070 1.059 RESID 93 (V): HA 4.769 4.769 4.837 -0.068 RESID 93 (V): CA 57.315 57.315 61.040 -3.725 RESID 93 (V): CB 32.548 32.548 33.485 -0.937 RESID 93 (V): H 9.201 9.201 8.962 0.239 RESID 94 (E): N 126.192 126.192 127.767 -1.575 RESID 94 (E): HA 5.412 5.412 4.828 0.584 RESID 94 (E): CA 51.764 51.764 55.573 -3.809 RESID 94 (E): CB 29.584 29.584 31.209 -1.625 RESID 94 (E): H 9.161 9.161 8.435 0.726 RESID 95 (I): N 125.285 125.285 126.707 -1.422 RESID 95 (I): HA 4.771 4.771 4.400 0.371 RESID 95 (I): CA 57.319 57.319 58.509 -1.190 RESID 95 (I): CB 38.475 38.475 36.912 1.563 RESID 95 (I): H 9.347 9.347 9.011 0.336 RESID 96 (E): N 128.539 128.539 129.627 -1.088 RESID 96 (E): HA 5.155 5.155 4.473 0.682 RESID 96 (E): CA 52.551 52.551 56.022 -3.471 RESID 96 (E): CB 29.061 29.061 30.322 -1.261 RESID 96 (E): H 9.390 9.390 8.788 0.602 RESID 97 (D): N 123.516 123.516 125.076 -1.560 RESID 97 (D): HA 5.319 5.319 5.034 0.285 RESID 97 (D): CA 50.769 50.769 52.083 -1.314 RESID 97 (D): CB 45.837 45.837 44.238 1.599 RESID 97 (D): H 8.582 8.582 8.136 0.446 RESID 98 (R): N 127.597 127.597 122.721 4.876 RESID 98 (R): HA 4.071 4.071 4.073 -0.002 RESID 98 (R): CA 56.486 56.486 59.505 -3.019 RESID 98 (R): CB 27.570 27.570 30.521 -2.951 RESID 98 (R): H 8.914 8.914 8.857 0.057 RESID 99 (D): N 115.196 115.196 117.759 -2.563 RESID 99 (D): HA 4.978 4.978 4.621 0.357 RESID 99 (D): CA 51.008 51.008 53.891 -2.883 RESID 99 (D): CB 39.782 39.782 39.431 0.351 RESID 99 (D): H 7.379 7.379 8.491 -1.112 RESID 100 (G): N 106.976 106.976 107.288 -0.312 RESID 100 (G): CA 44.633 44.633 45.567 -0.934 RESID 100 (G): H 7.481 7.481 7.498 -0.017 RESID 101 (R): N 120.072 120.072 118.404 1.668 RESID 101 (R): HA 3.442 3.442 3.910 -0.468 RESID 101 (R): CA 54.187 54.187 56.585 -2.398 RESID 101 (R): CB 27.859 27.859 30.762 -2.903 RESID 101 (R): H 8.798 8.798 7.900 0.898 RESID 102 (H): N 112.990 112.990 116.374 -3.384 RESID 102 (H): HA 4.353 4.353 4.630 -0.277 RESID 102 (H): CA 51.683 51.683 55.186 -3.503 RESID 102 (H): CB 29.524 29.524 30.653 -1.129 RESID 102 (H): H 5.928 5.928 7.634 -1.706 RESID 103 (F): N 106.623 106.623 116.512 -9.889 RESID 103 (F): HA 3.393 3.393 4.042 -0.649 RESID 103 (F): CA 57.875 57.875 58.861 -0.986 RESID 103 (F): CB 33.351 33.351 36.259 -2.908 RESID 103 (F): H 6.660 6.660 7.413 -0.753 RESID 104 (L): N 123.743 123.743 120.158 3.585 RESID 104 (L): HA 4.248 4.248 4.472 -0.224 RESID 104 (L): CA 52.850 52.850 54.265 -1.415 RESID 104 (L): CB 38.257 38.257 42.032 -3.775 RESID 104 (L): H 10.737 10.737 7.451 3.286 RESID 105 (T): N 113.822 113.822 117.659 -3.837 RESID 105 (T): HA 4.313 4.313 4.283 0.030 RESID 105 (T): CA 59.658 59.658 63.114 -3.456 RESID 105 (T): CB 66.210 66.210 69.337 -3.127 RESID 105 (T): H 9.213 9.213 8.580 0.633 RESID 106 (E): N 123.871 123.871 121.852 2.019 RESID 106 (E): HA 4.613 4.613 4.687 -0.074 RESID 106 (E): CB 24.135 24.135 30.062 -5.927 RESID 106 (E): H 7.734 7.734 8.137 -0.403 RESID 107 (P): HA 4.264 4.264 4.473 -0.209 RESID 107 (P): CA 61.464 61.464 62.664 -1.200 RESID 107 (P): CB 29.803 29.803 32.466 -2.663 RESID 108 (V): N 120.628 120.628 117.706 2.922 RESID 108 (V): CA 57.808 57.808 60.560 -2.752 RESID 108 (V): CB 32.190 32.190 34.159 -1.969 RESID 108 (V): H 8.137 8.137 8.318 -0.181 RESID 109 (E): N 128.850 128.850 127.153 1.697 RESID 109 (E): HA 4.439 4.439 4.442 -0.003 RESID 109 (E): CA 53.908 53.908 56.772 -2.864 RESID 109 (E): CB 28.447 28.447 30.838 -2.391 RESID 109 (E): H 9.095 9.095 8.906 0.189 N HA C CA CB H RESID 3 (L): 0.352 -0.352 ----- -1.749 -2.071 -0.035 RESID 4 (L): 1.867 0.046 ----- -2.970 -1.686 0.142 RESID 5 (S): 5.032 0.115 ----- -0.395 -4.177 0.520 RESID 6 (T): 2.352 -0.101 ----- -2.249 -2.808 -0.393 RESID 7 (D): -1.126 -0.055 ----- -1.691 -3.678 1.482 RESID 8 (I): 4.789 -0.004 ----- -3.401 -1.505 -0.066 RESID 9 (W): 4.857 -0.573 ----- 0.189 -1.429 1.063 RESID 10 (V): 0.150 -0.424 ----- -2.849 -1.929 1.369 RESID 11 (A): 0.102 -0.168 ----- -2.275 -3.039 -0.723 RESID 12 (A): -2.220 -0.284 ----- -2.390 -3.510 0.360 RESID 13 (L): 1.081 -0.485 ----- -2.363 -3.414 -1.183 RESID 14 (I): -1.039 -0.498 ----- -2.374 -1.579 -0.440 RESID 15 (R): -1.779 0.023 ----- -3.961 -2.612 -0.173 RESID 16 (R): 0.449 -0.337 ----- -0.867 -1.484 -0.315 RESID 17 (A): -0.319 0.754 ----- 8.392 -3.199 -0.192 RESID 18 (E): -1.844 -0.194 ----- -2.366 -2.741 0.266 RESID 19 (L): 2.226 -0.089 ----- -2.196 -2.860 0.170 RESID 20 (G): 1.040 ----- ----- -2.015 ----- 0.062 RESID 21 (G): -1.538 ----- ----- -2.197 ----- 0.055 RESID 22 (A): 2.436 -0.004 ----- -2.767 -1.866 0.438 RESID 23 (F): -3.562 0.073 ----- -2.506 -2.212 -0.621 RESID 24 (A): -1.945 -0.039 ----- -2.817 -0.275 0.462 RESID 25 (T): -0.277 -0.203 ----- -3.089 -2.821 0.502 RESID 26 (V): 2.214 -0.594 ----- -0.051 -5.435 0.233 RESID 27 (A): 2.796 -0.307 ----- -1.270 -4.462 -0.531 RESID 28 (R): -2.239 -0.247 ----- -2.171 -2.350 0.523 RESID 29 (K): 1.785 -0.050 ----- -1.307 -2.712 0.161 RESID 30 (G): ----- ----- ----- -2.810 ----- ----- RESID 31 (D): -0.725 -0.036 ----- -3.028 -1.583 0.351 RESID 32 (A): 3.986 -0.078 ----- -1.712 -2.158 0.253 RESID 33 (R): -4.677 0.240 ----- -3.331 -2.723 -0.609 RESID 34 (A): 2.867 0.125 ----- -2.425 -2.197 0.488 RESID 35 (G): -1.707 ----- ----- -0.373 ----- -0.192 RESID 36 (A): 1.099 -0.521 ----- -2.189 -3.539 0.738 RESID 37 (V): -1.959 0.287 ----- ----- -1.124 -0.445 RESID 38 (L): -0.594 0.100 ----- -2.898 -2.334 0.655 RESID 39 (V): -2.325 0.191 ----- -2.811 0.401 -0.489 RESID 40 (K): 1.337 0.630 ----- -7.471 -3.043 0.642 RESID 41 (A): 1.911 -0.065 ----- 1.090 -4.103 0.467 RESID 42 (V): 4.488 0.352 ----- -3.477 -1.680 0.908 RESID 43 (D): 2.864 -0.349 ----- -2.967 -2.789 0.186 RESID 44 (R): 0.235 -0.132 ----- -2.274 -1.664 0.320 RESID 45 (R): 1.820 -0.255 ----- -1.179 -2.432 0.373 RESID 46 (E): -1.531 -0.175 ----- -2.770 -1.865 -0.536 RESID 47 (G): -1.917 ----- ----- -1.869 ----- -0.038 RESID 48 (T): 0.267 -0.059 ----- -2.212 -2.603 -0.281 RESID 49 (A): 0.895 0.323 ----- -3.258 -1.212 0.110 RESID 50 (R): -2.658 0.019 ----- -2.594 -0.358 -0.352 RESID 51 (L): -0.309 0.888 ----- -3.520 -0.769 -0.028 RESID 52 (F): 1.113 -0.013 ----- -1.791 -1.589 1.092 RESID 53 (S): -1.970 -0.175 ----- -3.893 -1.848 0.691 RESID 54 (E): -0.422 0.004 ----- -2.401 3.347 0.411 RESID 55 (A): 2.396 -0.130 ----- -2.628 -1.508 0.451 RESID 56 (T): -0.394 0.402 ----- -2.904 -3.009 -0.025 RESID 57 (R): -1.274 0.041 ----- -3.668 -0.782 0.723 RESID 58 (G): 1.010 ----- ----- -1.122 ----- 0.239 RESID 59 (D): 0.976 -0.182 ----- -2.730 -3.921 0.372 RESID 60 (G): -1.120 ----- ----- -2.475 ----- -0.102 RESID 61 (E): 1.612 -0.133 ----- -1.351 -1.224 -0.771 RESID 62 (R): -0.180 0.060 ----- -4.088 -2.521 0.528 RESID 63 (F): 2.981 0.081 ----- -2.859 -1.765 0.270 RESID 64 (W): -0.511 -0.219 ----- -2.606 -1.260 0.872 RESID 65 (M): -2.799 -0.079 ----- -3.505 -3.151 0.370 RESID 66 (Q): 0.730 0.376 ----- -2.459 0.485 -0.190 RESID 67 (P): ----- -0.211 ----- -2.462 -1.886 ----- RESID 68 (V): -1.103 -0.104 ----- -4.235 0.208 0.778 RESID 69 (R): -2.113 0.056 ----- -4.441 -2.866 -0.428 RESID 70 (S): 2.539 -0.041 ----- -2.777 -1.982 0.262 RESID 71 (T): 1.339 0.594 ----- -3.284 -2.559 0.045 RESID 72 (F): 1.160 0.570 ----- -4.800 -2.509 1.120 RESID 73 (E): 4.442 -0.466 ----- -2.554 5.796 -0.182 RESID 74 (P): ----- ----- ----- ----- -2.068 ----- RESID 75 (D): -5.079 -0.148 ----- -2.249 -3.028 -0.453 RESID 76 (L): 0.157 0.055 ----- -4.184 -4.652 -0.742 RESID 77 (D): 2.384 -0.071 ----- -2.714 -3.127 -0.663 RESID 78 (A): -0.045 -0.162 ----- -2.101 -2.828 0.344 RESID 79 (Y): -0.544 -0.151 ----- -2.914 -2.428 -0.922 RESID 80 (A): 3.030 -0.292 ----- -2.227 -2.820 0.270 RESID 81 (E): 0.298 -0.235 ----- -2.326 -2.786 0.625 RESID 82 (R): 1.418 -0.405 ----- -1.385 -5.605 -0.321 RESID 83 (A): 0.405 -0.245 ----- -2.549 -2.846 0.245 RESID 84 (A): 1.168 0.013 ----- -2.273 -2.589 -0.191 RESID 85 (R): 0.651 -0.390 ----- -1.199 -4.133 -0.447 RESID 86 (I): -0.684 -0.480 ----- -1.103 -3.666 -0.447 RESID 87 (D): -4.436 0.246 ----- -6.668 -2.178 -0.052 RESID 88 (P): ----- 0.280 ----- -3.468 -2.931 ----- RESID 89 (D): 2.433 -0.072 ----- ----- -2.077 -0.106 RESID 90 (I): -2.107 -0.276 ----- 0.437 -2.424 -1.179 RESID 91 (W): -4.956 -0.175 ----- -4.005 -2.452 0.061 RESID 92 (V): -1.226 0.752 ----- -2.720 -2.128 0.687 RESID 93 (V): 1.059 -0.068 ----- -3.725 -0.937 0.239 RESID 94 (E): -1.575 0.584 ----- -3.809 -1.625 0.726 RESID 95 (I): -1.422 0.371 ----- -1.190 1.563 0.336 RESID 96 (E): -1.088 0.682 ----- -3.471 -1.261 0.602 RESID 97 (D): -1.560 0.285 ----- -1.314 1.599 0.446 RESID 98 (R): 4.876 -0.002 ----- -3.019 -2.951 0.057 RESID 99 (D): -2.563 0.357 ----- -2.883 0.351 -1.112 RESID 100 (G): -0.312 ----- ----- -0.934 ----- -0.017 RESID 101 (R): 1.668 -0.468 ----- -2.398 -2.903 0.898 RESID 102 (H): -3.384 -0.277 ----- -3.503 -1.129 -1.706 RESID 103 (F): -9.889 -0.649 ----- -0.986 -2.908 -0.753 RESID 104 (L): 3.585 -0.224 ----- -1.415 -3.775 3.286 RESID 105 (T): -3.837 0.030 ----- -3.456 -3.127 0.633 RESID 106 (E): 2.019 -0.074 ----- ----- -5.927 -0.403 RESID 107 (P): ----- -0.209 ----- -1.200 -2.663 ----- RESID 108 (V): 2.922 ----- ----- -2.752 -1.969 -0.181 RESID 109 (E): 1.697 -0.003 ----- -2.864 -2.391 0.189 DATA CS_STAT_INFO N RMS: 2.480 ppm Count: 102 Average Difference: -0.122 +/- 2.489 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 98 Average Difference: 0.038 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.898 ppm Count: 104 Average Difference: 2.399 +/- 1.633 ppm DATA CS_STAT_INFO CB RMS: 2.706 ppm Count: 100 Average Difference: 2.172 +/- 1.623 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 102 Average Difference: -0.119 +/- 0.652 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.380 4.380 4.497 -0.117 RESID 2 (M): CA 52.819 52.819 55.294 -2.475 RESID 2 (M): CB 30.830 30.830 33.127 -2.297 RESID 3 (L): N 123.960 123.960 124.101 -0.141 RESID 3 (L): HA 4.290 4.290 4.665 -0.375 RESID 3 (L): CA 52.670 52.670 54.716 -2.046 RESID 3 (L): CB 39.928 39.928 42.296 -2.368 RESID 3 (L): H 8.399 8.399 8.281 0.118 RESID 4 (L): N 123.372 123.372 124.404 -1.032 RESID 4 (L): HA 4.457 4.457 4.424 0.033 RESID 4 (L): CA 51.647 51.647 54.482 -2.835 RESID 4 (L): CB 41.002 41.002 42.857 -1.855 RESID 4 (L): H 8.134 8.134 8.155 -0.021 RESID 5 (S): N 117.439 117.439 113.121 4.318 RESID 5 (S): HA 4.628 4.628 4.566 0.062 RESID 5 (S): CA 56.192 56.192 56.711 -0.519 RESID 5 (S): CB 61.291 61.291 65.938 -4.647 RESID 5 (S): H 8.075 8.075 7.627 0.448 RESID 6 (T): N 121.297 121.297 118.971 2.326 RESID 6 (T): HA 3.713 3.713 3.849 -0.136 RESID 6 (T): CA 64.981 64.981 66.855 -1.873 RESID 6 (T): CB 65.860 65.860 68.263 -2.402 RESID 6 (T): H 7.681 7.681 8.320 -0.639 RESID 7 (D): N 119.550 119.550 120.278 -0.728 RESID 7 (D): HA 3.742 3.742 3.756 -0.014 RESID 7 (D): CA 54.997 54.997 57.005 -2.008 RESID 7 (D): CB 36.792 36.792 40.543 -3.751 RESID 7 (D): H 9.044 9.044 7.766 1.278 RESID 8 (I): N 123.495 123.495 120.444 3.051 RESID 8 (I): HA 3.721 3.721 3.697 0.024 RESID 8 (I): CA 60.975 60.975 63.170 -2.196 RESID 8 (I): CB 35.127 35.127 36.532 -1.405 RESID 8 (I): H 7.749 7.749 7.122 0.627 RESID 9 (W): N 124.446 124.446 119.736 4.710 RESID 9 (W): HA 3.844 3.844 4.302 -0.458 RESID 9 (W): CA 60.136 60.136 60.878 -0.742 RESID 9 (W): CB 26.975 26.975 28.372 -1.397 RESID 9 (W): H 8.232 8.232 7.179 1.053 RESID 10 (V): N 121.207 121.207 119.226 1.981 RESID 10 (V): HA 3.165 3.165 3.526 -0.361 RESID 10 (V): CA 64.235 64.235 66.565 -2.330 RESID 10 (V): CB 29.016 29.016 31.148 -2.132 RESID 10 (V): H 9.240 9.240 7.672 1.568 RESID 11 (A): N 120.679 120.679 121.894 -1.215 RESID 11 (A): HA 3.849 3.849 3.947 -0.098 RESID 11 (A): CA 52.479 52.479 55.329 -2.850 RESID 11 (A): CB 15.145 15.145 17.936 -2.792 RESID 11 (A): H 7.718 7.718 8.012 -0.294 RESID 12 (A): N 120.217 120.217 121.475 -1.258 RESID 12 (A): HA 3.905 3.905 4.063 -0.158 RESID 12 (A): CA 51.996 51.996 54.827 -2.831 RESID 12 (A): CB 14.939 14.939 18.413 -3.474 RESID 12 (A): H 7.642 7.642 8.097 -0.455 RESID 13 (L): N 122.821 122.821 120.879 1.942 RESID 13 (L): HA 3.545 3.545 3.996 -0.451 RESID 13 (L): CA 55.541 55.541 58.043 -2.502 RESID 13 (L): CB 38.449 38.449 41.886 -3.437 RESID 13 (L): H 7.320 7.320 8.380 -1.060 RESID 14 (I): N 117.258 117.258 118.832 -1.574 RESID 14 (I): HA 3.052 3.052 3.523 -0.471 RESID 14 (I): CA 62.205 62.205 64.609 -2.404 RESID 14 (I): CB 34.777 34.777 36.458 -1.681 RESID 14 (I): H 8.105 8.105 8.285 -0.180 RESID 15 (R): N 117.921 117.921 119.189 -1.268 RESID 15 (R): HA 3.960 3.960 3.888 0.072 RESID 15 (R): CA 56.068 56.068 59.673 -3.605 RESID 15 (R): CB 27.302 27.302 29.679 -2.377 RESID 15 (R): H 7.574 7.574 7.631 -0.057 RESID 16 (R): N 118.635 118.635 118.782 -0.147 RESID 16 (R): HA 3.701 3.701 4.000 -0.299 RESID 16 (R): CA 57.654 57.654 58.776 -1.122 RESID 16 (R): CB 28.131 28.131 30.001 -1.870 RESID 16 (R): H 7.832 7.832 8.146 -0.314 RESID 17 (A): N 122.335 122.335 122.395 -0.060 RESID 17 (A): HA 3.052 3.052 2.655 0.397 RESID 17 (A): CA 62.360 62.360 54.305 8.055 RESID 17 (A): CB 15.553 15.553 18.158 -2.605 RESID 17 (A): H 7.856 7.856 8.242 -0.386 RESID 18 (E): N 118.223 118.223 120.340 -2.117 RESID 18 (E): HA 3.991 3.991 4.097 -0.106 RESID 18 (E): CA 56.489 56.489 59.083 -2.594 RESID 18 (E): CB 26.786 26.786 29.446 -2.660 RESID 18 (E): H 8.303 8.303 7.936 0.367 RESID 19 (L): N 122.454 122.454 120.071 2.383 RESID 19 (L): HA 4.004 4.004 4.048 -0.044 RESID 19 (L): CA 54.857 54.857 56.759 -1.902 RESID 19 (L): CB 39.115 39.115 41.995 -2.880 RESID 19 (L): H 8.402 8.402 8.119 0.283 RESID 20 (G): N 105.446 105.446 103.606 1.840 RESID 20 (G): CA 42.743 42.743 44.507 -1.764 RESID 20 (G): H 7.468 7.468 7.476 -0.008 RESID 21 (G): N 107.714 107.714 108.340 -0.626 RESID 21 (G): CA 42.627 42.627 44.963 -2.336 RESID 21 (G): H 7.754 7.754 7.754 -0.000 RESID 22 (A): N 123.725 123.725 120.762 2.963 RESID 22 (A): HA 4.664 4.664 4.880 -0.216 RESID 22 (A): CA 48.238 48.238 50.626 -2.388 RESID 22 (A): CB 19.283 19.283 21.742 -2.459 RESID 22 (A): H 8.012 8.012 7.299 0.713 RESID 23 (F): N 117.564 117.564 121.162 -3.598 RESID 23 (F): HA 4.839 4.839 4.772 0.067 RESID 23 (F): CA 53.762 53.762 55.957 -2.195 RESID 23 (F): CB 38.656 38.656 40.938 -2.282 RESID 23 (F): H 8.128 8.128 8.446 -0.318 RESID 24 (A): N 128.638 128.638 129.592 -0.954 RESID 24 (A): HA 5.452 5.452 5.381 0.071 RESID 24 (A): CA 47.511 47.511 50.509 -2.998 RESID 24 (A): CB 21.378 21.378 21.111 0.267 RESID 24 (A): H 8.542 8.542 8.211 0.331 RESID 25 (T): N 115.207 115.207 114.743 0.464 RESID 25 (T): HA 4.394 4.394 4.391 0.003 RESID 25 (T): CA 57.830 57.830 61.506 -3.676 RESID 25 (T): CB 69.095 69.095 71.062 -1.967 RESID 25 (T): H 9.003 9.003 8.407 0.596 RESID 26 (V): N 125.712 125.712 125.039 0.673 RESID 26 (V): HA 4.182 4.182 4.634 -0.452 RESID 26 (V): CA 60.486 60.486 61.363 -0.877 RESID 26 (V): CB 28.548 28.548 32.651 -4.103 RESID 26 (V): H 8.739 8.739 8.483 0.256 RESID 27 (A): N 134.206 134.206 132.989 1.217 RESID 27 (A): HA 4.245 4.245 4.439 -0.194 RESID 27 (A): CA 50.742 50.742 52.808 -2.066 RESID 27 (A): CB 16.531 16.531 19.950 -3.419 RESID 27 (A): H 8.412 8.412 9.044 -0.632 RESID 28 (R): N 117.751 117.751 117.682 0.069 RESID 28 (R): HA 4.208 4.208 4.497 -0.289 RESID 28 (R): CA 53.658 53.658 55.558 -1.900 RESID 28 (R): CB 31.000 31.000 33.891 -2.891 RESID 28 (R): H 8.090 8.090 7.701 0.389 RESID 29 (K): N 128.417 128.417 122.001 6.416 RESID 29 (K): HA 3.109 3.109 3.543 -0.434 RESID 29 (K): CA 52.792 52.792 54.703 -1.911 RESID 29 (K): CB 30.289 30.289 34.160 -3.871 RESID 29 (K): H 8.536 8.536 8.316 0.220 RESID 30 (G): CA 40.858 40.858 43.908 -3.050 RESID 31 (D): N 120.477 120.477 121.434 -0.957 RESID 31 (D): HA 4.504 4.504 4.623 -0.119 RESID 31 (D): CA 52.637 52.637 54.850 -2.213 RESID 31 (D): CB 40.350 40.350 42.319 -1.969 RESID 31 (D): H 8.445 8.445 8.150 0.295 RESID 32 (A): N 133.865 133.865 130.840 3.025 RESID 32 (A): HA 4.369 4.369 4.424 -0.055 RESID 32 (A): CA 53.287 53.287 55.062 -1.776 RESID 32 (A): CB 17.055 17.055 19.259 -2.204 RESID 32 (A): H 9.236 9.236 9.004 0.232 RESID 33 (R): N 113.991 113.991 117.786 -3.795 RESID 33 (R): HA 4.414 4.414 4.188 0.226 RESID 33 (R): CA 55.785 55.785 58.922 -3.137 RESID 33 (R): CB 28.183 28.183 31.239 -3.056 RESID 33 (R): H 7.913 7.913 8.602 -0.689 RESID 34 (A): N 120.593 120.593 120.570 0.023 RESID 34 (A): HA 4.674 4.674 4.658 0.016 RESID 34 (A): CA 48.536 48.536 50.764 -2.228 RESID 34 (A): CB 17.814 17.814 19.078 -1.264 RESID 34 (A): H 8.306 8.306 8.018 0.288 RESID 35 (G): N 107.349 107.349 108.028 -0.679 RESID 35 (G): CA 44.450 44.450 44.257 0.193 RESID 35 (G): H 7.715 7.715 7.915 -0.200 RESID 36 (A): N 127.073 127.073 125.779 1.294 RESID 36 (A): HA 4.358 4.358 4.538 -0.180 RESID 36 (A): CA 49.141 49.141 51.865 -2.724 RESID 36 (A): CB 16.967 16.967 20.560 -3.593 RESID 36 (A): H 8.935 8.935 8.080 0.855 RESID 37 (V): N 116.903 116.903 116.942 -0.039 RESID 37 (V): HA 4.749 4.749 4.951 -0.202 RESID 37 (V): CB 33.582 33.582 35.666 -2.084 RESID 37 (V): H 7.830 7.830 8.413 -0.583 RESID 38 (L): N 126.366 126.366 122.330 4.036 RESID 38 (L): HA 5.531 5.531 4.978 0.553 RESID 38 (L): CA 50.875 50.875 53.867 -2.992 RESID 38 (L): CB 41.970 41.970 46.225 -4.255 RESID 38 (L): H 8.926 8.926 8.526 0.400 RESID 39 (V): N 121.843 121.843 121.218 0.625 RESID 39 (V): HA 4.879 4.879 4.568 0.311 RESID 39 (V): CA 58.343 58.343 61.617 -3.274 RESID 39 (V): CB 32.192 32.192 33.269 -1.077 RESID 39 (V): H 8.819 8.819 8.935 -0.116 RESID 40 (K): N 129.592 129.592 128.165 1.427 RESID 40 (K): HA 5.279 5.279 4.701 0.578 RESID 40 (K): CA 47.991 47.991 53.892 -5.901 RESID 40 (K): CB 31.682 31.682 33.218 -1.536 RESID 40 (K): H 9.438 9.438 8.330 1.108 RESID 41 (A): N 131.659 131.659 129.493 2.166 RESID 41 (A): HA 5.249 5.249 4.555 0.694 RESID 41 (A): CA 51.816 51.816 51.409 0.407 RESID 41 (A): CB 17.645 17.645 20.353 -2.708 RESID 41 (A): H 9.349 9.349 8.058 1.291 RESID 42 (V): N 127.668 127.668 120.722 6.946 RESID 42 (V): HA 4.269 4.269 4.266 0.003 RESID 42 (V): CA 59.621 59.621 60.979 -1.358 RESID 42 (V): CB 31.878 31.878 34.204 -2.326 RESID 42 (V): H 9.517 9.517 8.525 0.992 RESID 43 (D): N 127.524 127.524 125.260 2.264 RESID 43 (D): HA 4.886 4.886 5.142 -0.256 RESID 43 (D): CA 49.630 49.630 53.589 -3.959 RESID 43 (D): CB 38.527 38.527 40.513 -1.986 RESID 43 (D): H 8.821 8.821 8.882 -0.061 RESID 44 (R): N 123.676 123.676 120.362 3.314 RESID 44 (R): HA 4.095 4.095 4.164 -0.069 RESID 44 (R): CA 54.671 54.671 57.975 -3.304 RESID 44 (R): CB 28.094 28.094 29.663 -1.569 RESID 44 (R): H 8.435 8.435 8.916 -0.481 RESID 45 (R): N 120.486 120.486 119.637 0.849 RESID 45 (R): HA 4.131 4.131 4.239 -0.108 RESID 45 (R): CA 56.607 56.607 58.594 -1.987 RESID 45 (R): CB 28.064 28.064 30.740 -2.676 RESID 45 (R): H 8.551 8.551 8.125 0.426 RESID 46 (E): N 116.189 116.189 117.087 -0.898 RESID 46 (E): HA 4.253 4.253 4.346 -0.093 RESID 46 (E): CA 53.438 53.438 56.218 -2.780 RESID 46 (E): CB 28.616 28.616 30.285 -1.669 RESID 46 (E): H 7.918 7.918 7.868 0.050 RESID 47 (G): N 108.218 108.218 108.857 -0.639 RESID 47 (G): CA 43.970 43.970 45.799 -1.829 RESID 47 (G): H 8.159 8.159 8.190 -0.031 RESID 48 (T): N 109.683 109.683 113.321 -3.638 RESID 48 (T): HA 4.639 4.639 4.430 0.209 RESID 48 (T): CA 57.215 57.215 60.618 -3.403 RESID 48 (T): CB 69.275 69.275 70.684 -1.409 RESID 48 (T): H 7.485 7.485 7.705 -0.220 RESID 49 (A): N 122.571 122.571 121.154 1.417 RESID 49 (A): HA 5.156 5.156 4.708 0.448 RESID 49 (A): CA 48.011 48.011 51.263 -3.252 RESID 49 (A): CB 21.004 21.004 22.115 -1.111 RESID 49 (A): H 8.530 8.530 8.169 0.361 RESID 50 (R): N 115.654 115.654 117.092 -1.438 RESID 50 (R): HA 4.640 4.640 4.656 -0.016 RESID 50 (R): CA 51.506 51.506 54.706 -3.200 RESID 50 (R): CB 33.832 33.832 34.104 -0.272 RESID 50 (R): H 8.168 8.168 8.440 -0.272 RESID 51 (L): N 122.400 122.400 120.635 1.765 RESID 51 (L): HA 5.274 5.274 4.531 0.743 RESID 51 (L): CA 50.376 50.376 53.816 -3.439 RESID 51 (L): CB 44.159 44.159 45.502 -1.343 RESID 51 (L): H 8.213 8.213 8.364 -0.151 RESID 52 (F): N 124.579 124.579 123.520 1.059 RESID 52 (F): HA 5.550 5.550 5.561 -0.011 RESID 52 (F): CA 53.674 53.674 56.397 -2.723 RESID 52 (F): CB 40.619 40.619 41.430 -0.811 RESID 52 (F): H 9.546 9.546 9.153 0.393 RESID 53 (S): N 115.953 115.953 116.350 -0.397 RESID 53 (S): HA 5.267 5.267 5.145 0.122 RESID 53 (S): CA 53.513 53.513 55.904 -2.391 RESID 53 (S): CB 64.255 64.255 66.313 -2.058 RESID 53 (S): H 9.727 9.727 8.680 1.047 RESID 54 (E): N 124.987 124.987 122.371 2.616 RESID 54 (E): HA 3.608 3.608 4.228 -0.620 RESID 54 (E): CA 53.317 53.317 55.490 -2.174 RESID 54 (E): CB 32.677 32.677 30.185 2.492 RESID 54 (E): H 8.431 8.431 8.549 -0.118 RESID 55 (A): N 127.789 127.789 123.620 4.169 RESID 55 (A): HA 4.260 4.260 4.407 -0.147 RESID 55 (A): CA 48.005 48.005 51.404 -3.399 RESID 55 (A): CB 19.682 19.682 20.749 -1.067 RESID 55 (A): H 8.430 8.430 7.618 0.812 RESID 56 (T): N 111.341 111.341 112.550 -1.209 RESID 56 (T): HA 5.038 5.038 5.213 -0.175 RESID 56 (T): CA 58.078 58.078 61.252 -3.174 RESID 56 (T): CB 68.505 68.505 71.701 -3.196 RESID 56 (T): H 7.923 7.923 8.003 -0.080 RESID 57 (R): N 124.295 124.295 123.117 1.178 RESID 57 (R): HA 4.587 4.587 4.785 -0.198 RESID 57 (R): CA 52.325 52.325 55.531 -3.206 RESID 57 (R): CB 29.667 29.667 30.404 -0.737 RESID 57 (R): H 9.054 9.054 8.939 0.115 RESID 58 (G): N 109.220 109.220 109.121 0.099 RESID 58 (G): CA 44.596 44.596 46.769 -2.172 RESID 58 (G): H 8.706 8.706 8.737 -0.031 RESID 59 (D): N 120.555 120.555 120.942 -0.387 RESID 59 (D): HA 4.586 4.586 4.591 -0.005 RESID 59 (D): CA 50.369 50.369 53.531 -3.162 RESID 59 (D): CB 37.397 37.397 40.902 -3.505 RESID 59 (D): H 8.194 8.194 8.298 -0.104 RESID 60 (G): N 107.833 107.833 106.986 0.847 RESID 60 (G): CA 42.913 42.913 45.129 -2.216 RESID 60 (G): H 7.999 7.999 7.743 0.256 RESID 61 (E): N 121.205 121.205 119.277 1.928 RESID 61 (E): HA 4.186 4.186 4.441 -0.255 RESID 61 (E): CA 53.994 53.994 55.261 -1.267 RESID 61 (E): CB 27.931 27.931 30.939 -3.008 RESID 61 (E): H 7.910 7.910 8.235 -0.325 RESID 62 (R): N 125.261 125.261 127.351 -2.090 RESID 62 (R): HA 4.812 4.812 4.724 0.088 RESID 62 (R): CA 52.887 52.887 56.395 -3.508 RESID 62 (R): CB 28.918 28.918 31.613 -2.695 RESID 62 (R): H 8.219 8.219 8.601 -0.382 RESID 63 (F): N 120.777 120.777 117.937 2.840 RESID 63 (F): HA 4.879 4.879 4.756 0.123 RESID 63 (F): CA 52.800 52.800 55.536 -2.736 RESID 63 (F): CB 39.163 39.163 40.420 -1.258 RESID 63 (F): H 8.431 8.431 7.406 1.025 RESID 64 (W): N 119.550 119.550 121.051 -1.501 RESID 64 (W): HA 5.026 5.026 5.226 -0.200 RESID 64 (W): CA 53.189 53.189 55.434 -2.245 RESID 64 (W): CB 29.883 29.883 30.598 -0.715 RESID 64 (W): H 8.914 8.914 8.822 0.092 RESID 65 (M): N 118.324 118.324 120.880 -2.556 RESID 65 (M): HA 5.156 5.156 5.190 -0.034 RESID 65 (M): CA 50.438 50.438 54.323 -3.885 RESID 65 (M): CB 32.296 32.296 35.220 -2.924 RESID 65 (M): H 9.282 9.282 8.246 1.036 RESID 66 (Q): N 119.469 119.469 118.860 0.609 RESID 66 (Q): HA 5.514 5.514 5.014 0.500 RESID 66 (Q): CA 49.965 49.965 52.808 -2.843 RESID 66 (Q): CB 28.500 28.500 28.299 0.201 RESID 66 (Q): H 8.785 8.785 8.098 0.687 RESID 67 (P): HA 4.121 4.121 4.403 -0.282 RESID 67 (P): CA 60.866 60.866 63.235 -2.369 RESID 67 (P): CB 30.037 30.037 32.065 -2.028 RESID 68 (V): N 119.433 119.433 120.792 -1.359 RESID 68 (V): HA 3.959 3.959 4.226 -0.267 RESID 68 (V): CA 57.834 57.834 61.114 -3.280 RESID 68 (V): CB 31.032 31.032 32.981 -1.950 RESID 68 (V): H 8.464 8.464 7.748 0.716 RESID 69 (R): N 127.119 127.119 128.847 -1.728 RESID 69 (R): HA 4.336 4.336 4.549 -0.213 RESID 69 (R): CA 51.812 51.812 55.596 -3.784 RESID 69 (R): CB 25.923 25.923 28.445 -2.522 RESID 69 (R): H 8.519 8.519 8.818 -0.299 RESID 70 (S): N 115.574 115.574 117.296 -1.722 RESID 70 (S): HA 4.598 4.598 4.764 -0.166 RESID 70 (S): CA 54.127 54.127 57.539 -3.412 RESID 70 (S): CB 62.189 62.189 65.071 -2.882 RESID 70 (S): H 7.955 7.955 8.016 -0.061 RESID 71 (T): N 114.592 114.592 112.706 1.886 RESID 71 (T): HA 5.244 5.244 4.346 0.898 RESID 71 (T): CA 58.147 58.147 61.469 -3.322 RESID 71 (T): CB 66.895 66.895 69.204 -2.309 RESID 71 (T): H 8.285 8.285 8.139 0.146 RESID 72 (F): N 125.101 125.101 121.951 3.150 RESID 72 (F): HA 4.941 4.941 4.429 0.512 RESID 72 (F): CA 53.135 53.135 57.745 -4.610 RESID 72 (F): CB 36.931 36.931 38.996 -2.065 RESID 72 (F): H 8.649 8.649 7.695 0.954 RESID 73 (E): N 129.014 129.014 126.131 2.883 RESID 73 (E): HA 3.551 3.551 4.070 -0.519 RESID 73 (E): CA 59.415 59.415 60.584 -1.169 RESID 73 (E): CB 33.892 33.892 27.718 6.173 RESID 73 (E): H 9.018 9.018 8.965 0.053 RESID 74 (P): CB 29.097 29.097 31.267 -2.170 RESID 75 (D): N 116.246 116.246 118.640 -2.394 RESID 75 (D): HA 4.450 4.450 4.771 -0.321 RESID 75 (D): CA 54.550 54.550 55.130 -0.580 RESID 75 (D): CB 37.741 37.741 41.557 -3.816 RESID 75 (D): H 7.493 7.493 7.898 -0.405 RESID 76 (L): N 121.503 121.503 121.689 -0.186 RESID 76 (L): HA 3.986 3.986 4.080 -0.094 RESID 76 (L): CA 54.244 54.244 58.029 -3.785 RESID 76 (L): CB 37.239 37.239 42.073 -4.834 RESID 76 (L): H 7.651 7.651 7.695 -0.044 RESID 77 (D): N 120.554 120.554 118.403 2.151 RESID 77 (D): HA 4.291 4.291 4.386 -0.095 RESID 77 (D): CA 54.695 54.695 57.023 -2.328 RESID 77 (D): CB 37.194 37.194 40.252 -3.058 RESID 77 (D): H 8.117 8.117 8.066 0.051 RESID 78 (A): N 121.953 121.953 122.370 -0.417 RESID 78 (A): HA 4.143 4.143 4.180 -0.037 RESID 78 (A): CA 52.370 52.370 54.867 -2.497 RESID 78 (A): CB 15.399 15.399 18.173 -2.774 RESID 78 (A): H 7.904 7.904 8.281 -0.377 RESID 79 (Y): N 119.746 119.746 120.658 -0.912 RESID 79 (Y): HA 3.889 3.889 4.019 -0.130 RESID 79 (Y): CA 59.385 59.385 61.890 -2.505 RESID 79 (Y): CB 35.811 35.811 38.350 -2.539 RESID 79 (Y): H 7.422 7.422 8.204 -0.782 RESID 80 (A): N 122.107 122.107 119.133 2.974 RESID 80 (A): HA 3.770 3.770 4.108 -0.338 RESID 80 (A): CA 52.530 52.530 54.859 -2.329 RESID 80 (A): CB 15.378 15.378 18.194 -2.816 RESID 80 (A): H 8.376 8.376 8.117 0.259 RESID 81 (E): N 118.620 118.620 119.164 -0.544 RESID 81 (E): HA 3.844 3.844 3.974 -0.130 RESID 81 (E): CA 56.713 56.713 59.177 -2.464 RESID 81 (E): CB 26.879 26.879 29.574 -2.695 RESID 81 (E): H 8.149 8.149 7.688 0.461 RESID 82 (R): N 120.032 120.032 119.310 0.722 RESID 82 (R): HA 3.748 3.748 3.986 -0.238 RESID 82 (R): CA 56.787 56.787 59.044 -2.257 RESID 82 (R): CB 25.153 25.153 30.211 -5.058 RESID 82 (R): H 7.535 7.535 7.971 -0.436 RESID 83 (A): N 122.089 122.089 120.734 1.355 RESID 83 (A): HA 3.708 3.708 3.998 -0.290 RESID 83 (A): CA 52.325 52.325 54.959 -2.634 RESID 83 (A): CB 15.669 15.669 18.455 -2.786 RESID 83 (A): H 8.467 8.467 8.159 0.308 RESID 84 (A): N 118.529 118.529 119.173 -0.644 RESID 84 (A): HA 4.242 4.242 4.270 -0.028 RESID 84 (A): CA 49.989 49.989 53.496 -3.507 RESID 84 (A): CB 15.181 15.181 18.744 -3.563 RESID 84 (A): H 7.517 7.517 7.574 -0.057 RESID 85 (R): N 117.478 117.478 117.136 0.342 RESID 85 (R): HA 3.987 3.987 4.233 -0.246 RESID 85 (R): CA 55.691 55.691 58.171 -2.480 RESID 85 (R): CB 27.586 27.586 30.302 -2.716 RESID 85 (R): H 7.278 7.278 7.726 -0.448 RESID 86 (I): N 118.079 118.079 118.862 -0.783 RESID 86 (I): HA 3.747 3.747 4.182 -0.435 RESID 86 (I): CA 60.531 60.531 62.182 -1.651 RESID 86 (I): CB 36.213 36.213 39.827 -3.614 RESID 86 (I): H 7.286 7.286 7.597 -0.311 RESID 87 (D): N 117.833 117.833 121.070 -3.237 RESID 87 (D): HA 4.980 4.980 5.072 -0.092 RESID 87 (D): CA 47.642 47.642 51.490 -3.849 RESID 87 (D): CB 39.176 39.176 41.107 -1.931 RESID 87 (D): H 7.973 7.973 7.837 0.136 RESID 88 (P): HA 4.641 4.641 4.369 0.272 RESID 88 (P): CA 60.549 60.549 64.112 -3.563 RESID 88 (P): CB 29.559 29.559 32.294 -2.735 RESID 89 (D): N 120.189 120.189 117.871 2.318 RESID 89 (D): HA 4.686 4.686 4.751 -0.065 RESID 89 (D): CB 39.373 39.373 40.761 -1.388 RESID 89 (D): H 7.960 7.960 8.174 -0.214 RESID 90 (I): N 120.372 120.372 120.827 -0.455 RESID 90 (I): HA 4.555 4.555 4.330 0.225 RESID 90 (I): CA 60.022 60.022 62.360 -2.338 RESID 90 (I): CB 38.198 38.198 39.522 -1.324 RESID 90 (I): H 7.234 7.234 7.417 -0.183 RESID 91 (W): N 122.596 122.596 125.049 -2.453 RESID 91 (W): HA 4.889 4.889 5.138 -0.249 RESID 91 (W): CA 52.667 52.667 56.036 -3.369 RESID 91 (W): CB 28.630 28.630 32.293 -3.663 RESID 91 (W): H 9.295 9.295 8.747 0.548 RESID 92 (V): N 118.958 118.958 119.940 -0.982 RESID 92 (V): HA 5.148 5.148 4.577 0.571 RESID 92 (V): CA 59.397 59.397 61.781 -2.384 RESID 92 (V): CB 31.825 31.825 34.168 -2.343 RESID 92 (V): H 9.040 9.040 8.612 0.428 RESID 93 (V): N 129.129 129.129 128.472 0.657 RESID 93 (V): HA 4.769 4.769 4.440 0.329 RESID 93 (V): CA 57.315 57.315 61.914 -4.599 RESID 93 (V): CB 32.548 32.548 33.758 -1.210 RESID 93 (V): H 9.201 9.201 9.176 0.025 RESID 94 (E): N 126.192 126.192 127.181 -0.989 RESID 94 (E): HA 5.412 5.412 5.293 0.119 RESID 94 (E): CA 51.764 51.764 54.232 -2.468 RESID 94 (E): CB 29.584 29.584 33.263 -3.679 RESID 94 (E): H 9.161 9.161 8.324 0.837 RESID 95 (I): N 125.285 125.285 124.642 0.643 RESID 95 (I): HA 4.771 4.771 4.476 0.295 RESID 95 (I): CA 57.319 57.319 59.156 -1.837 RESID 95 (I): CB 38.475 38.475 38.059 0.416 RESID 95 (I): H 9.347 9.347 8.187 1.160 RESID 96 (E): N 128.539 128.539 128.770 -0.231 RESID 96 (E): HA 5.155 5.155 4.331 0.824 RESID 96 (E): CA 52.551 52.551 57.538 -4.987 RESID 96 (E): CB 29.061 29.061 30.285 -1.224 RESID 96 (E): H 9.390 9.390 8.585 0.805 RESID 97 (D): N 123.516 123.516 123.804 -0.288 RESID 97 (D): HA 5.319 5.319 5.012 0.307 RESID 97 (D): CA 50.769 50.769 52.202 -1.433 RESID 97 (D): CB 45.837 45.837 44.948 0.889 RESID 97 (D): H 8.582 8.582 8.288 0.294 RESID 98 (R): N 127.597 127.597 119.496 8.101 RESID 98 (R): HA 4.071 4.071 4.271 -0.200 RESID 98 (R): CA 56.486 56.486 59.175 -2.689 RESID 98 (R): CB 27.570 27.570 30.673 -3.103 RESID 98 (R): H 8.914 8.914 8.679 0.235 RESID 99 (D): N 115.196 115.196 118.760 -3.564 RESID 99 (D): HA 4.978 4.978 4.858 0.120 RESID 99 (D): CA 51.008 51.008 53.558 -2.550 RESID 99 (D): CB 39.782 39.782 40.112 -0.330 RESID 99 (D): H 7.379 7.379 8.146 -0.767 RESID 100 (G): N 106.976 106.976 108.338 -1.362 RESID 100 (G): CA 44.633 44.633 45.469 -0.836 RESID 100 (G): H 7.481 7.481 7.597 -0.116 RESID 101 (R): N 120.072 120.072 119.624 0.448 RESID 101 (R): HA 3.442 3.442 3.654 -0.212 RESID 101 (R): CA 54.187 54.187 55.625 -1.438 RESID 101 (R): CB 27.859 27.859 29.511 -1.652 RESID 101 (R): H 8.798 8.798 8.099 0.699 RESID 102 (H): N 112.990 112.990 122.251 -9.261 RESID 102 (H): HA 4.353 4.353 4.599 -0.246 RESID 102 (H): CA 51.683 51.683 53.688 -2.005 RESID 102 (H): CB 29.524 29.524 27.456 2.068 RESID 102 (H): H 5.928 5.928 7.624 -1.696 RESID 103 (F): N 106.623 106.623 122.065 -15.442 RESID 103 (F): HA 3.393 3.393 4.239 -0.846 RESID 103 (F): CA 57.875 57.875 59.739 -1.864 RESID 103 (F): CB 33.351 33.351 38.905 -5.554 RESID 103 (F): H 6.660 6.660 7.848 -1.188 RESID 104 (L): N 123.743 123.743 118.135 5.608 RESID 104 (L): HA 4.248 4.248 4.261 -0.013 RESID 104 (L): CA 52.850 52.850 55.022 -2.172 RESID 104 (L): CB 38.257 38.257 41.460 -3.203 RESID 104 (L): H 10.737 10.737 7.728 3.009 RESID 105 (T): N 113.822 113.822 109.780 4.042 RESID 105 (T): HA 4.313 4.313 4.219 0.094 RESID 105 (T): CA 59.658 59.658 63.360 -3.702 RESID 105 (T): CB 66.210 66.210 69.331 -3.121 RESID 105 (T): H 9.213 9.213 8.370 0.843 RESID 106 (E): N 123.871 123.871 120.262 3.609 RESID 106 (E): HA 4.613 4.613 4.530 0.083 RESID 106 (E): CB 24.135 24.135 31.455 -7.320 RESID 106 (E): H 7.734 7.734 7.717 0.017 RESID 107 (P): HA 4.264 4.264 4.528 -0.264 RESID 107 (P): CA 61.464 61.464 62.653 -1.189 RESID 107 (P): CB 29.803 29.803 32.528 -2.725 RESID 108 (V): N 120.628 120.628 119.436 1.192 RESID 108 (V): CA 57.808 57.808 60.871 -3.063 RESID 108 (V): CB 32.190 32.190 33.559 -1.369 RESID 108 (V): H 8.137 8.137 8.427 -0.290 RESID 109 (E): N 128.850 128.850 127.932 0.918 RESID 109 (E): HA 4.439 4.439 4.555 -0.116 RESID 109 (E): CA 53.908 53.908 55.761 -1.853 RESID 109 (E): CB 28.447 28.447 31.919 -3.471 RESID 109 (E): H 9.095 9.095 8.839 0.256 N HA C CA CB H RESID 3 (L): -0.141 -0.375 ----- -2.046 -2.368 0.118 RESID 4 (L): -1.032 0.033 ----- -2.835 -1.855 -0.021 RESID 5 (S): 4.318 0.062 ----- -0.519 -4.647 0.448 RESID 6 (T): 2.326 -0.136 ----- -1.873 -2.402 -0.639 RESID 7 (D): -0.728 -0.014 ----- -2.008 -3.751 1.278 RESID 8 (I): 3.051 0.024 ----- -2.196 -1.405 0.627 RESID 9 (W): 4.710 -0.458 ----- -0.742 -1.397 1.053 RESID 10 (V): 1.981 -0.361 ----- -2.330 -2.132 1.568 RESID 11 (A): -1.215 -0.098 ----- -2.850 -2.792 -0.294 RESID 12 (A): -1.258 -0.158 ----- -2.831 -3.474 -0.455 RESID 13 (L): 1.942 -0.451 ----- -2.502 -3.437 -1.060 RESID 14 (I): -1.574 -0.471 ----- -2.404 -1.681 -0.180 RESID 15 (R): -1.268 0.072 ----- -3.605 -2.377 -0.057 RESID 16 (R): -0.147 -0.299 ----- -1.122 -1.870 -0.314 RESID 17 (A): -0.060 0.397 ----- 8.055 -2.605 -0.386 RESID 18 (E): -2.117 -0.106 ----- -2.594 -2.660 0.367 RESID 19 (L): 2.383 -0.044 ----- -1.902 -2.880 0.283 RESID 20 (G): 1.840 ----- ----- -1.764 ----- -0.008 RESID 21 (G): -0.626 ----- ----- -2.336 ----- -0.000 RESID 22 (A): 2.963 -0.216 ----- -2.388 -2.459 0.713 RESID 23 (F): -3.598 0.067 ----- -2.195 -2.282 -0.318 RESID 24 (A): -0.954 0.071 ----- -2.998 0.267 0.331 RESID 25 (T): 0.464 0.003 ----- -3.676 -1.967 0.596 RESID 26 (V): 0.673 -0.452 ----- -0.877 -4.103 0.256 RESID 27 (A): 1.217 -0.194 ----- -2.066 -3.419 -0.632 RESID 28 (R): 0.069 -0.289 ----- -1.900 -2.891 0.389 RESID 29 (K): 6.416 -0.434 ----- -1.911 -3.871 0.220 RESID 30 (G): ----- ----- ----- -3.050 ----- ----- RESID 31 (D): -0.957 -0.119 ----- -2.213 -1.969 0.295 RESID 32 (A): 3.025 -0.055 ----- -1.776 -2.204 0.232 RESID 33 (R): -3.795 0.226 ----- -3.137 -3.056 -0.689 RESID 34 (A): 0.023 0.016 ----- -2.228 -1.264 0.288 RESID 35 (G): -0.679 ----- ----- 0.193 ----- -0.200 RESID 36 (A): 1.294 -0.180 ----- -2.724 -3.593 0.855 RESID 37 (V): -0.039 -0.202 ----- ----- -2.084 -0.583 RESID 38 (L): 4.036 0.553 ----- -2.992 -4.255 0.400 RESID 39 (V): 0.625 0.311 ----- -3.274 -1.077 -0.116 RESID 40 (K): 1.427 0.578 ----- -5.901 -1.536 1.108 RESID 41 (A): 2.166 0.694 ----- 0.407 -2.708 1.291 RESID 42 (V): 6.946 0.003 ----- -1.358 -2.326 0.992 RESID 43 (D): 2.264 -0.256 ----- -3.959 -1.986 -0.061 RESID 44 (R): 3.314 -0.069 ----- -3.304 -1.569 -0.481 RESID 45 (R): 0.849 -0.108 ----- -1.987 -2.676 0.426 RESID 46 (E): -0.898 -0.093 ----- -2.780 -1.669 0.050 RESID 47 (G): -0.639 ----- ----- -1.829 ----- -0.031 RESID 48 (T): -3.638 0.209 ----- -3.403 -1.409 -0.220 RESID 49 (A): 1.417 0.448 ----- -3.252 -1.111 0.361 RESID 50 (R): -1.438 -0.016 ----- -3.200 -0.272 -0.272 RESID 51 (L): 1.765 0.743 ----- -3.439 -1.343 -0.151 RESID 52 (F): 1.059 -0.011 ----- -2.723 -0.811 0.393 RESID 53 (S): -0.397 0.122 ----- -2.391 -2.058 1.047 RESID 54 (E): 2.616 -0.620 ----- -2.174 2.492 -0.118 RESID 55 (A): 4.169 -0.147 ----- -3.399 -1.067 0.812 RESID 56 (T): -1.209 -0.175 ----- -3.174 -3.196 -0.080 RESID 57 (R): 1.178 -0.198 ----- -3.206 -0.737 0.115 RESID 58 (G): 0.099 ----- ----- -2.172 ----- -0.031 RESID 59 (D): -0.387 -0.005 ----- -3.162 -3.505 -0.104 RESID 60 (G): 0.847 ----- ----- -2.216 ----- 0.256 RESID 61 (E): 1.928 -0.255 ----- -1.267 -3.008 -0.325 RESID 62 (R): -2.090 0.088 ----- -3.508 -2.695 -0.382 RESID 63 (F): 2.840 0.123 ----- -2.736 -1.258 1.025 RESID 64 (W): -1.501 -0.200 ----- -2.245 -0.715 0.092 RESID 65 (M): -2.556 -0.034 ----- -3.885 -2.924 1.036 RESID 66 (Q): 0.609 0.500 ----- -2.843 0.201 0.687 RESID 67 (P): ----- -0.282 ----- -2.369 -2.028 ----- RESID 68 (V): -1.359 -0.267 ----- -3.280 -1.950 0.716 RESID 69 (R): -1.728 -0.213 ----- -3.784 -2.522 -0.299 RESID 70 (S): -1.722 -0.166 ----- -3.412 -2.882 -0.061 RESID 71 (T): 1.886 0.898 ----- -3.322 -2.309 0.146 RESID 72 (F): 3.150 0.512 ----- -4.610 -2.065 0.954 RESID 73 (E): 2.883 -0.519 ----- -1.169 6.173 0.053 RESID 74 (P): ----- ----- ----- ----- -2.170 ----- RESID 75 (D): -2.394 -0.321 ----- -0.580 -3.816 -0.405 RESID 76 (L): -0.186 -0.094 ----- -3.785 -4.834 -0.044 RESID 77 (D): 2.151 -0.095 ----- -2.328 -3.058 0.051 RESID 78 (A): -0.417 -0.037 ----- -2.497 -2.774 -0.377 RESID 79 (Y): -0.912 -0.130 ----- -2.505 -2.539 -0.782 RESID 80 (A): 2.974 -0.338 ----- -2.329 -2.816 0.259 RESID 81 (E): -0.544 -0.130 ----- -2.464 -2.695 0.461 RESID 82 (R): 0.722 -0.238 ----- -2.257 -5.058 -0.436 RESID 83 (A): 1.355 -0.290 ----- -2.634 -2.786 0.308 RESID 84 (A): -0.644 -0.028 ----- -3.507 -3.563 -0.057 RESID 85 (R): 0.342 -0.246 ----- -2.480 -2.716 -0.448 RESID 86 (I): -0.783 -0.435 ----- -1.651 -3.614 -0.311 RESID 87 (D): -3.237 -0.092 ----- -3.849 -1.931 0.136 RESID 88 (P): ----- 0.272 ----- -3.563 -2.735 ----- RESID 89 (D): 2.318 -0.065 ----- ----- -1.388 -0.214 RESID 90 (I): -0.455 0.225 ----- -2.338 -1.324 -0.183 RESID 91 (W): -2.453 -0.249 ----- -3.369 -3.663 0.548 RESID 92 (V): -0.982 0.571 ----- -2.384 -2.343 0.428 RESID 93 (V): 0.657 0.329 ----- -4.599 -1.210 0.025 RESID 94 (E): -0.989 0.119 ----- -2.468 -3.679 0.837 RESID 95 (I): 0.643 0.295 ----- -1.837 0.416 1.160 RESID 96 (E): -0.231 0.824 ----- -4.987 -1.224 0.805 RESID 97 (D): -0.288 0.307 ----- -1.433 0.889 0.294 RESID 98 (R): 8.101 -0.200 ----- -2.689 -3.103 0.235 RESID 99 (D): -3.564 0.120 ----- -2.550 -0.330 -0.767 RESID 100 (G): -1.362 ----- ----- -0.836 ----- -0.116 RESID 101 (R): 0.448 -0.212 ----- -1.438 -1.652 0.699 RESID 102 (H): -9.261 -0.246 ----- -2.005 2.068 -1.696 RESID 103 (F): -15.442 -0.846 ----- -1.864 -5.554 -1.188 RESID 104 (L): 5.608 -0.013 ----- -2.172 -3.203 3.009 RESID 105 (T): 4.042 0.094 ----- -3.702 -3.121 0.843 RESID 106 (E): 3.609 0.083 ----- ----- -7.320 0.017 RESID 107 (P): ----- -0.264 ----- -1.189 -2.725 ----- RESID 108 (V): 1.192 ----- ----- -3.063 -1.369 -0.290 RESID 109 (E): 0.918 -0.116 ----- -1.853 -3.471 0.256 DATA CS_STAT_INFO N RMS: 2.953 ppm Count: 102 Average Difference: -0.372 +/- 2.944 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 98 Average Difference: 0.036 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.820 ppm Count: 104 Average Difference: 2.426 +/- 1.444 ppm DATA CS_STAT_INFO CB RMS: 2.764 ppm Count: 100 Average Difference: 2.221 +/- 1.653 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 102 Average Difference: -0.160 +/- 0.635 ppm