For BMRB entry 19179: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 17 (E): C 178.498 178.498 177.175 1.323 RESID 18 (A): N 117.689 117.689 123.036 -5.347 RESID 18 (A): CA 55.374 55.374 55.130 0.244 RESID 18 (A): CB 18.425 18.425 18.020 0.404 RESID 18 (A): H 8.085 8.085 7.831 0.254 RESID 19 (V): C 177.450 177.450 177.382 0.068 RESID 19 (V): CA 66.812 66.812 65.793 1.019 RESID 19 (V): CB 31.269 31.269 31.015 0.254 RESID 20 (Y): N 116.865 116.865 119.650 -2.785 RESID 20 (Y): HA 4.125 4.125 4.162 -0.037 RESID 20 (Y): C 179.914 179.914 178.561 1.353 RESID 20 (Y): CA 62.330 62.330 59.941 2.389 RESID 20 (Y): CB 37.182 37.182 37.583 -0.401 RESID 20 (Y): H 8.138 8.138 7.799 0.339 RESID 21 (I): N 122.973 122.973 119.540 3.433 RESID 21 (I): HA 3.658 3.658 3.645 0.013 RESID 21 (I): C 176.306 176.306 177.456 -1.150 RESID 21 (I): CA 66.099 66.099 64.173 1.926 RESID 21 (I): CB 37.886 37.886 37.647 0.239 RESID 21 (I): H 8.112 8.112 8.448 -0.336 RESID 22 (A): N 122.302 122.302 122.304 -0.002 RESID 22 (A): HA 3.847 3.847 4.004 -0.157 RESID 22 (A): C 179.987 179.987 179.733 0.254 RESID 22 (A): CA 55.184 55.184 55.150 0.034 RESID 22 (A): CB 18.934 18.934 18.463 0.471 RESID 22 (A): H 7.839 7.839 8.074 -0.235 RESID 23 (I): N 119.408 119.408 113.998 5.410 RESID 23 (I): HA 4.370 4.370 4.128 0.242 RESID 23 (I): C 180.184 180.184 177.177 3.007 RESID 23 (I): CA 63.705 63.705 63.537 0.168 RESID 23 (I): CB 38.342 38.342 38.667 -0.325 RESID 23 (I): H 8.328 8.328 8.417 -0.089 RESID 24 (E): N 125.684 125.684 119.958 5.726 RESID 24 (E): HA 3.888 3.888 4.142 -0.254 RESID 24 (E): C 178.861 178.861 178.002 0.859 RESID 24 (E): CA 52.588 52.588 57.998 -5.410 RESID 24 (E): CB 29.086 29.086 29.138 -0.052 RESID 24 (E): H 8.344 8.344 8.453 -0.109 RESID 25 (A): N 117.589 117.589 120.283 -2.694 RESID 25 (A): HA 4.192 4.192 4.256 -0.064 RESID 25 (A): C 177.866 177.866 177.562 0.304 RESID 25 (A): CA 52.460 52.460 52.903 -0.443 RESID 25 (A): CB 19.331 19.331 19.497 -0.166 RESID 25 (A): H 8.228 8.228 7.757 0.471 RESID 26 (G): N 129.923 129.923 104.936 24.987 RESID 26 (G): C 173.535 173.535 174.506 -0.971 RESID 26 (G): CA 44.787 44.787 44.780 0.007 RESID 26 (G): H 8.189 8.189 7.423 0.766 RESID 27 (T): N 119.446 119.446 116.705 2.741 RESID 27 (T): HA 4.445 4.445 4.371 0.074 RESID 27 (T): C 176.521 176.521 174.192 2.329 RESID 27 (T): CA 66.568 66.568 65.476 1.092 RESID 27 (T): CB 51.731 51.731 70.394 -18.663 RESID 27 (T): H 7.919 7.919 8.440 -0.521 RESID 28 (L): N 119.632 119.632 115.905 3.727 RESID 28 (L): HA 5.013 5.013 4.576 0.437 RESID 28 (L): C 173.798 173.798 174.183 -0.385 RESID 28 (L): CA 52.000 52.000 53.072 -1.071 RESID 28 (L): CB 46.821 46.821 44.777 2.044 RESID 28 (L): H 7.026 7.026 7.211 -0.185 RESID 29 (A): N 121.053 121.053 119.214 1.839 RESID 29 (A): HA 4.392 4.392 4.433 -0.041 RESID 29 (A): C 173.471 173.471 173.668 -0.197 RESID 29 (A): CA 50.683 50.683 49.844 0.839 RESID 29 (A): CB 22.970 22.970 21.255 1.715 RESID 29 (A): H 8.856 8.856 7.682 1.174 RESID 30 (E): N 119.234 119.234 118.118 1.116 RESID 30 (E): HA 4.799 4.799 4.620 0.179 RESID 30 (E): C 176.292 176.292 175.035 1.257 RESID 30 (E): CA 53.461 53.461 54.378 -0.917 RESID 30 (E): CB 33.135 33.135 31.008 2.127 RESID 30 (E): H 8.244 8.244 8.052 0.192 RESID 31 (C): N 129.774 129.774 123.046 6.728 RESID 31 (C): HA 4.312 4.312 4.437 -0.125 RESID 31 (C): C 175.519 175.519 177.039 -1.520 RESID 31 (C): CA 61.544 61.544 60.527 1.017 RESID 31 (C): CB 28.588 28.588 27.649 0.939 RESID 31 (C): H 8.586 8.586 8.788 -0.202 RESID 32 (E): N 126.867 126.867 127.342 -0.475 RESID 32 (E): HA 4.089 4.089 4.435 -0.346 RESID 32 (E): C 177.061 177.061 176.300 0.761 RESID 32 (E): CA 58.728 58.728 58.648 0.080 RESID 32 (E): CB 30.433 30.433 29.419 1.014 RESID 32 (E): H 8.756 8.756 8.869 -0.113 RESID 33 (V): N 122.528 122.528 116.193 6.335 RESID 33 (V): HA 3.818 3.818 4.241 -0.423 RESID 33 (V): C 176.434 176.434 174.801 1.633 RESID 33 (V): CA 64.132 64.132 62.010 2.122 RESID 33 (V): CB 33.744 33.744 32.650 1.094 RESID 33 (V): H 8.935 8.935 7.888 1.047 RESID 34 (H): N 126.015 126.015 119.802 6.213 RESID 34 (H): HA 4.575 4.575 4.890 -0.315 RESID 34 (H): C 173.077 173.077 173.926 -0.849 RESID 34 (H): CA 56.635 56.635 53.739 2.896 RESID 34 (H): CB 28.789 28.789 29.139 -0.350 RESID 34 (H): H 8.834 8.834 7.699 1.135 RESID 35 (E): N 122.059 122.059 125.642 -3.583 RESID 35 (E): HA 4.097 4.097 4.302 -0.205 RESID 35 (E): C 178.839 178.839 177.443 1.396 RESID 35 (E): CA 58.068 58.068 56.957 1.111 RESID 35 (E): CB 29.733 29.733 29.909 -0.176 RESID 35 (E): H 7.643 7.643 8.797 -1.154 RESID 36 (G): N 114.969 114.969 115.526 -0.557 RESID 36 (G): C 173.165 173.165 174.278 -1.113 RESID 36 (G): CA 44.986 44.986 45.236 -0.250 RESID 36 (G): H 10.615 10.615 8.723 1.892 RESID 37 (T): N 116.476 116.476 119.094 -2.618 RESID 37 (T): HA 4.466 4.466 4.623 -0.157 RESID 37 (T): C 172.121 172.121 173.265 -1.144 RESID 37 (T): CA 62.490 62.490 62.547 -0.057 RESID 37 (T): CB 68.752 68.752 68.894 -0.142 RESID 37 (T): H 7.669 7.669 7.690 -0.021 RESID 38 (Y): N 124.951 124.951 124.317 0.634 RESID 38 (Y): HA 5.635 5.635 4.608 1.027 RESID 38 (Y): C 174.538 174.538 173.885 0.653 RESID 38 (Y): CA 56.001 56.001 57.507 -1.506 RESID 38 (Y): CB 42.611 42.611 43.284 -0.673 RESID 38 (Y): H 8.622 8.622 8.561 0.061 RESID 39 (F): N 115.194 115.194 114.659 0.535 RESID 39 (F): HA 5.084 5.084 4.892 0.192 RESID 39 (F): C 173.379 173.379 172.668 0.711 RESID 39 (F): CA 55.938 55.938 57.657 -1.719 RESID 39 (F): CB 39.220 39.220 40.089 -0.869 RESID 39 (F): H 8.483 8.483 8.715 -0.232 RESID 40 (S): N 114.429 114.429 118.864 -4.435 RESID 40 (S): HA 4.341 4.341 4.484 -0.143 RESID 40 (S): C 173.355 173.355 175.138 -1.783 RESID 40 (S): CA 60.726 60.726 56.922 3.804 RESID 40 (S): CB 63.544 63.544 64.311 -0.767 RESID 40 (S): H 9.519 9.519 8.655 0.864 RESID 41 (D): N 125.551 125.551 123.111 2.440 RESID 41 (D): HA 4.913 4.913 4.443 0.470 RESID 41 (D): C 176.230 176.230 176.449 -0.219 RESID 41 (D): CA 53.739 53.739 54.673 -0.934 RESID 41 (D): CB 39.725 39.725 39.336 0.390 RESID 41 (D): H 8.431 8.431 8.365 0.066 RESID 42 (S): N 114.674 114.674 118.748 -4.074 RESID 42 (S): HA 4.370 4.370 4.311 0.059 RESID 42 (S): C 177.229 177.229 175.760 1.469 RESID 42 (S): CA 59.770 59.770 59.080 0.690 RESID 42 (S): CB 62.951 62.951 63.630 -0.679 RESID 42 (S): H 9.001 9.001 8.359 0.642 RESID 43 (G): N 130.573 130.573 114.389 16.184 RESID 43 (G): C 172.823 172.823 173.753 -0.930 RESID 43 (G): CA 45.829 45.829 44.947 0.882 RESID 43 (G): H 8.261 8.261 8.950 -0.689 RESID 44 (D): N 120.029 120.029 121.599 -1.570 RESID 44 (D): HA 4.741 4.741 4.942 -0.201 RESID 44 (D): C 176.327 176.327 175.478 0.849 RESID 44 (D): CA 53.309 53.309 53.602 -0.293 RESID 44 (D): CB 40.067 40.067 42.131 -2.064 RESID 44 (D): H 8.583 8.583 7.851 0.732 RESID 45 (I): N 129.584 129.584 122.643 6.941 RESID 45 (I): HA 3.691 3.691 3.900 -0.209 RESID 45 (I): C 177.352 177.352 178.339 -0.987 RESID 45 (I): CA 64.967 64.967 63.687 1.280 RESID 45 (I): CB 37.813 37.813 38.557 -0.744 RESID 45 (I): H 8.589 8.589 8.439 0.150 RESID 46 (S): N 117.808 117.808 116.176 1.632 RESID 46 (S): HA 4.338 4.338 4.171 0.167 RESID 46 (S): C 177.116 177.116 176.260 0.856 RESID 46 (S): CA 61.744 61.744 60.962 0.782 RESID 46 (S): CB 62.502 62.502 62.927 -0.425 RESID 46 (S): H 8.275 8.275 8.089 0.186 RESID 47 (E): N 121.839 121.839 120.799 1.040 RESID 47 (E): HA 4.042 4.042 4.090 -0.048 RESID 47 (E): C 178.981 178.981 178.029 0.952 RESID 47 (E): CA 59.418 59.418 59.761 -0.343 RESID 47 (E): CB 29.258 29.258 29.223 0.035 RESID 47 (E): H 7.372 7.372 8.461 -1.089 RESID 48 (A): N 122.935 122.935 121.323 1.612 RESID 48 (A): HA 3.861 3.861 4.067 -0.206 RESID 48 (A): C 178.641 178.641 179.517 -0.876 RESID 48 (A): CA 55.325 55.325 55.396 -0.071 RESID 48 (A): CB 17.392 17.392 18.306 -0.914 RESID 48 (A): H 6.925 6.925 7.610 -0.685 RESID 49 (E): N 118.249 118.249 120.046 -1.797 RESID 49 (E): HA 3.613 3.613 4.044 -0.431 RESID 49 (E): C 177.879 177.879 178.701 -0.822 RESID 49 (E): CA 60.322 60.322 59.396 0.926 RESID 49 (E): CB 28.868 28.868 29.120 -0.252 RESID 49 (E): H 8.288 8.288 7.795 0.493 RESID 50 (E): N 117.450 117.450 120.594 -3.144 RESID 50 (E): HA 3.922 3.922 3.965 -0.043 RESID 50 (E): C 179.532 179.532 179.115 0.417 RESID 50 (E): CA 59.753 59.753 59.397 0.356 RESID 50 (E): CB 29.028 29.028 29.549 -0.521 RESID 50 (E): H 8.108 8.108 8.233 -0.125 RESID 51 (L): N 120.169 120.169 119.778 0.391 RESID 51 (L): HA 4.307 4.307 4.088 0.219 RESID 51 (L): C 178.285 178.285 178.563 -0.278 RESID 51 (L): CA 57.438 57.438 58.301 -0.863 RESID 51 (L): CB 40.766 40.766 41.225 -0.459 RESID 51 (L): H 7.835 7.835 8.491 -0.656 RESID 52 (A): N 121.167 121.167 122.576 -1.409 RESID 52 (A): HA 3.795 3.795 4.080 -0.285 RESID 52 (A): C 178.611 178.611 179.705 -1.094 RESID 52 (A): CA 55.647 55.647 54.959 0.688 RESID 52 (A): CB 18.176 18.176 18.601 -0.425 RESID 52 (A): H 8.286 8.286 8.159 0.127 RESID 53 (R): N 115.092 115.092 118.949 -3.857 RESID 53 (R): HA 3.727 3.727 4.226 -0.499 RESID 53 (R): C 179.136 179.136 178.369 0.767 RESID 53 (R): CA 60.608 60.608 59.291 1.317 RESID 53 (R): CB 29.520 29.520 29.965 -0.445 RESID 53 (R): H 7.957 7.957 8.693 -0.736 RESID 54 (E): N 122.263 122.263 121.178 1.085 RESID 54 (E): HA 4.064 4.064 4.317 -0.253 RESID 54 (E): C 179.159 179.159 178.740 0.419 RESID 54 (E): CA 59.418 59.418 59.247 0.171 RESID 54 (E): CB 29.888 29.888 29.562 0.326 RESID 54 (E): H 8.089 8.089 8.384 -0.295 RESID 55 (K): N 118.511 118.511 119.886 -1.375 RESID 55 (K): HA 3.810 3.810 4.086 -0.276 RESID 55 (K): C 179.078 179.078 178.508 0.570 RESID 55 (K): CA 59.810 59.810 59.340 0.470 RESID 55 (K): CB 32.743 32.743 32.422 0.321 RESID 55 (K): H 9.118 9.118 8.096 1.022 RESID 56 (F): N 119.918 119.918 118.484 1.434 RESID 56 (F): HA 3.862 3.862 4.255 -0.393 RESID 56 (F): H 8.456 8.456 8.369 0.087 RESID 57 (E): N 121.819 121.819 117.424 4.395 RESID 57 (E): HA 4.128 4.128 3.778 0.350 RESID 57 (E): C 177.889 177.889 177.456 0.433 RESID 57 (E): CA 59.238 59.238 58.517 0.721 RESID 57 (E): CB 29.483 29.483 29.143 0.340 RESID 57 (E): H 8.153 8.153 8.152 0.001 RESID 58 (K): N 115.784 115.784 120.031 -4.247 RESID 58 (K): HA 4.267 4.267 4.277 -0.010 RESID 58 (K): C 176.710 176.710 176.160 0.550 RESID 58 (K): CA 56.742 56.742 55.035 1.707 RESID 58 (K): CB 33.027 33.027 32.394 0.633 RESID 58 (K): H 7.684 7.684 7.758 -0.074 RESID 59 (G): N 130.075 130.075 108.090 21.985 RESID 59 (G): C 175.969 175.969 172.996 2.973 RESID 59 (G): CA 46.330 46.330 45.338 0.992 RESID 59 (G): H 7.644 7.644 7.541 0.103 RESID 60 (E): N 117.714 117.714 122.632 -4.918 RESID 60 (E): HA 4.339 4.339 4.343 -0.004 RESID 60 (E): C 175.359 175.359 176.055 -0.696 RESID 60 (E): CA 55.533 55.533 57.385 -1.852 RESID 60 (E): CB 30.356 30.356 30.180 0.176 RESID 60 (E): H 8.008 8.008 8.228 -0.220 RESID 61 (V): N 120.144 120.144 123.482 -3.338 RESID 61 (V): HA 4.522 4.522 4.304 0.218 RESID 61 (V): C 176.175 176.175 176.883 -0.708 RESID 61 (V): CA 61.267 61.267 61.063 0.204 RESID 61 (V): CB 33.686 33.686 33.075 0.611 RESID 61 (V): H 7.745 7.745 8.315 -0.570 RESID 62 (S): N 126.283 126.283 123.186 3.097 RESID 62 (S): HA 4.644 4.644 4.109 0.535 RESID 62 (S): C 176.781 176.781 175.627 1.154 RESID 62 (S): CA 60.796 60.796 61.212 -0.416 RESID 62 (S): CB 65.061 65.061 63.281 1.780 RESID 62 (S): H 11.396 11.396 8.905 2.491 RESID 63 (N): N 118.526 118.526 117.626 0.900 RESID 63 (N): HA 4.732 4.732 4.507 0.225 RESID 63 (N): C 172.632 172.632 175.736 -3.104 RESID 63 (N): CA 54.586 54.586 54.980 -0.394 RESID 63 (N): CB 39.772 39.772 38.691 1.081 RESID 63 (N): H 10.333 10.333 8.533 1.800 RESID 64 (F): N 112.992 112.992 116.643 -3.651 RESID 64 (F): HA 4.866 4.866 4.324 0.542 RESID 64 (F): C 174.310 174.310 173.858 0.452 RESID 64 (F): CA 56.626 56.626 58.480 -1.853 RESID 64 (F): CB 42.883 42.883 36.965 5.918 RESID 64 (F): H 6.971 6.971 8.028 -1.057 RESID 65 (D): HA 4.888 4.888 4.519 0.369 RESID 65 (D): C 175.049 175.049 175.661 -0.612 RESID 65 (D): CA 53.647 53.647 53.955 -0.308 RESID 65 (D): CB 41.367 41.367 41.387 -0.020 RESID 66 (D): N 119.568 119.568 119.348 0.220 RESID 66 (D): HA 4.861 4.861 4.647 0.214 RESID 66 (D): C 175.858 175.858 177.612 -1.754 RESID 66 (D): CA 52.663 52.663 53.836 -1.173 RESID 66 (D): CB 44.261 44.261 42.364 1.897 RESID 66 (D): H 7.413 7.413 8.480 -1.067 RESID 67 (V): N 127.826 127.826 123.740 4.086 RESID 67 (V): HA 2.982 2.982 3.789 -0.807 RESID 67 (V): C 175.173 175.173 177.588 -2.415 RESID 67 (V): CA 64.211 64.211 67.249 -3.038 RESID 67 (V): CB 30.848 30.848 31.764 -0.916 RESID 67 (V): H 8.298 8.298 8.437 -0.139 RESID 68 (E): N 120.580 120.580 119.242 1.338 RESID 68 (E): HA 4.049 4.049 3.970 0.079 RESID 68 (E): C 180.052 180.052 178.659 1.393 RESID 68 (E): CA 57.858 57.858 60.333 -2.475 RESID 68 (E): CB 27.404 27.404 29.141 -1.737 RESID 68 (E): H 7.909 7.909 8.818 -0.908 RESID 69 (E): N 121.347 121.347 118.555 2.792 RESID 69 (E): HA 3.932 3.932 4.149 -0.217 RESID 69 (E): C 179.095 179.095 178.846 0.249 RESID 69 (E): CA 58.987 58.987 58.795 0.192 RESID 69 (E): CB 29.520 29.520 29.193 0.327 RESID 69 (E): H 7.669 7.669 8.366 -0.697 RESID 70 (L): N 120.330 120.330 122.128 -1.798 RESID 70 (L): HA 2.945 2.945 3.964 -1.019 RESID 70 (L): C 177.014 177.014 178.919 -1.905 RESID 70 (L): CA 57.479 57.479 58.552 -1.073 RESID 70 (L): CB 40.244 40.244 42.154 -1.910 RESID 70 (L): H 7.184 7.184 8.405 -1.221 RESID 71 (V): N 118.625 118.625 115.193 3.432 RESID 71 (V): HA 3.070 3.070 3.526 -0.456 RESID 71 (V): C 177.049 177.049 177.991 -0.942 RESID 71 (V): CA 67.888 67.888 66.295 1.593 RESID 71 (V): CB 31.395 31.395 31.171 0.224 RESID 71 (V): H 8.262 8.262 8.796 -0.534 RESID 72 (K): N 116.770 116.770 120.106 -3.336 RESID 72 (K): HA 3.837 3.837 4.004 -0.167 RESID 72 (K): C 179.439 179.439 179.116 0.323 RESID 72 (K): CA 59.954 59.954 59.328 0.626 RESID 72 (K): CB 32.619 32.619 31.825 0.794 RESID 72 (K): H 7.791 7.791 7.862 -0.071 RESID 73 (K): N 121.221 121.221 120.112 1.109 RESID 73 (K): HA 4.216 4.216 4.140 0.076 RESID 73 (K): C 177.539 177.539 179.036 -1.497 RESID 73 (K): CA 57.324 57.324 59.171 -1.847 RESID 73 (K): CB 31.906 31.906 32.369 -0.463 RESID 73 (K): H 7.796 7.796 8.071 -0.275 RESID 74 (V): N 119.691 119.691 121.067 -1.376 RESID 74 (V): HA 3.415 3.415 3.763 -0.348 RESID 74 (V): C 177.638 177.638 177.763 -0.125 RESID 74 (V): CA 66.863 66.863 67.150 -0.287 RESID 74 (V): H 8.445 8.445 8.400 0.045 RESID 75 (V): N 120.095 120.095 120.425 -0.330 RESID 75 (V): HA 3.352 3.352 3.897 -0.545 RESID 75 (V): C 177.621 177.621 176.996 0.625 RESID 75 (V): CA 67.759 67.759 64.206 3.554 RESID 75 (V): CB 29.156 29.156 31.471 -2.314 RESID 75 (V): H 8.521 8.521 8.418 0.103 RESID 76 (A): N 120.276 120.276 122.907 -2.631 RESID 76 (A): HA 4.191 4.191 4.024 0.167 RESID 76 (A): C 181.968 181.968 179.355 2.613 RESID 76 (A): CA 55.481 55.481 55.528 -0.047 RESID 76 (A): CB 18.395 18.395 18.378 0.017 RESID 76 (A): H 7.839 7.839 7.826 0.013 RESID 77 (V): N 114.746 114.746 117.230 -2.484 RESID 77 (V): HA 4.018 4.018 3.800 0.218 RESID 77 (V): C 178.133 178.133 177.891 0.242 RESID 77 (V): CA 65.530 65.530 65.176 0.354 RESID 77 (V): CB 30.943 30.943 30.683 0.260 RESID 77 (V): H 8.662 8.662 8.316 0.346 RESID 78 (C): N 119.096 119.096 118.212 0.884 RESID 78 (C): HA 3.991 3.991 3.963 0.028 RESID 78 (C): C 177.621 177.621 176.559 1.062 RESID 78 (C): CA 64.776 64.776 62.966 1.810 RESID 78 (C): CB 27.340 27.340 27.407 -0.067 RESID 78 (C): H 7.740 7.740 7.990 -0.250 RESID 79 (E): N 118.797 118.797 119.838 -1.041 RESID 79 (E): HA 4.036 4.036 4.134 -0.098 RESID 79 (E): C 179.135 179.135 178.843 0.292 RESID 79 (E): CA 58.900 58.900 58.452 0.448 RESID 79 (E): CB 29.710 29.710 29.302 0.408 RESID 79 (E): H 8.106 8.106 7.831 0.275 RESID 80 (E): N 119.483 119.483 119.912 -0.429 RESID 80 (E): HA 3.621 3.621 4.167 -0.546 RESID 80 (E): C 177.433 177.433 177.895 -0.462 RESID 80 (E): CA 58.711 58.711 58.419 0.292 RESID 80 (E): CB 30.658 30.658 29.709 0.950 RESID 80 (E): H 8.167 8.167 8.263 -0.096 RESID 81 (L): N 117.475 117.475 117.857 -0.382 RESID 81 (L): HA 4.652 4.652 4.275 0.377 RESID 81 (L): C 177.355 177.355 177.105 0.250 RESID 81 (L): CA 54.409 54.409 55.090 -0.681 RESID 81 (L): CB 41.453 41.453 42.504 -1.051 RESID 81 (L): H 8.145 8.145 7.642 0.503 RESID 82 (G): N 127.998 127.998 107.305 20.693 RESID 82 (G): C 175.024 175.024 173.866 1.158 RESID 82 (G): CA 47.639 47.639 45.824 1.815 RESID 82 (G): H 7.218 7.218 7.417 -0.199 RESID 83 (A): N 126.068 126.068 121.894 4.174 RESID 83 (A): HA 4.501 4.501 4.595 -0.094 RESID 83 (A): C 177.567 177.567 175.926 1.641 RESID 83 (A): CA 52.104 52.104 51.139 0.965 RESID 83 (A): CB 20.574 20.574 21.593 -1.019 RESID 83 (A): H 8.202 8.202 7.544 0.658 RESID 84 (E): N 118.661 118.661 121.201 -2.540 RESID 84 (E): HA 4.252 4.252 4.678 -0.426 RESID 84 (E): C 175.915 175.915 175.389 0.526 RESID 84 (E): CA 58.671 58.671 55.627 3.044 RESID 84 (E): CB 30.666 30.666 31.524 -0.858 RESID 84 (E): H 9.004 9.004 8.893 0.111 RESID 85 (E): N 111.162 111.162 118.470 -7.308 RESID 85 (E): HA 3.881 3.881 4.081 -0.200 RESID 85 (E): C 173.815 173.815 173.566 0.249 RESID 85 (E): CA 53.657 53.657 55.974 -2.317 RESID 85 (E): CB 32.364 32.364 32.647 -0.283 RESID 85 (E): H 7.318 7.318 7.942 -0.624 RESID 86 (C): N 122.106 122.106 123.556 -1.450 RESID 86 (C): HA 4.078 4.078 4.680 -0.602 RESID 86 (C): C 177.088 177.088 175.869 1.219 RESID 86 (C): CA 59.470 59.470 57.083 2.387 RESID 86 (C): CB 29.441 29.441 24.540 4.901 RESID 86 (C): H 8.035 8.035 8.473 -0.438 RESID 87 (F): N 129.406 129.406 125.814 3.592 RESID 87 (F): HA 4.492 4.492 4.264 0.228 RESID 87 (F): C 176.921 176.921 177.762 -0.841 RESID 87 (F): CA 59.597 59.597 60.085 -0.488 RESID 87 (F): CB 38.939 38.939 38.303 0.636 RESID 87 (F): H 8.292 8.292 8.085 0.207 RESID 88 (S): N 118.356 118.356 116.110 2.246 RESID 88 (S): HA 4.131 4.131 4.497 -0.366 RESID 88 (S): C 174.940 174.940 176.906 -1.966 RESID 88 (S): CA 60.832 60.832 60.547 0.285 RESID 88 (S): CB 62.143 62.143 62.940 -0.797 RESID 88 (S): H 8.436 8.436 8.331 0.105 RESID 89 (C): N 125.476 125.476 119.953 5.523 RESID 89 (C): HA 4.113 4.113 4.467 -0.354 RESID 89 (C): C 174.660 174.660 176.244 -1.584 RESID 89 (C): CA 63.763 63.763 61.005 2.758 RESID 89 (C): CB 30.435 30.435 26.367 4.068 RESID 89 (C): H 7.699 7.699 8.382 -0.682 RESID 90 (D): N 119.756 119.756 117.473 2.283 RESID 90 (D): HA 4.517 4.517 4.860 -0.343 RESID 90 (D): C 175.429 175.429 175.360 0.069 RESID 90 (D): CA 54.042 54.042 54.639 -0.597 RESID 90 (D): CB 42.007 42.007 42.490 -0.484 RESID 90 (D): H 7.569 7.569 8.133 -0.564 RESID 91 (F): N 120.531 120.531 121.999 -1.468 RESID 91 (F): HA 4.629 4.629 4.478 0.151 RESID 91 (F): C 174.893 174.893 174.745 0.148 RESID 91 (F): CA 57.260 57.260 58.213 -0.953 RESID 91 (F): CB 39.545 39.545 39.924 -0.379 RESID 91 (F): H 7.910 7.910 7.617 0.293 N HA C CA CB H RESID 18 (A): -5.347 ----- ----- 0.244 0.404 0.254 RESID 19 (V): ----- ----- 0.068 1.019 0.254 ----- RESID 20 (Y): -2.785 -0.037 1.353 2.389 -0.401 0.339 RESID 21 (I): 3.433 0.013 -1.150 1.926 0.239 -0.336 RESID 22 (A): -0.002 -0.157 0.254 0.034 0.471 -0.235 RESID 23 (I): 5.410 0.242 3.007 0.168 -0.325 -0.089 RESID 24 (E): 5.726 -0.254 0.859 -5.410 -0.052 -0.109 RESID 25 (A): -2.694 -0.064 0.304 -0.443 -0.166 0.471 RESID 26 (G): 24.987 ----- -0.971 0.007 ----- 0.766 RESID 27 (T): 2.741 0.074 2.329 1.092 -18.663 -0.521 RESID 28 (L): 3.727 0.437 -0.385 -1.071 2.044 -0.185 RESID 29 (A): 1.839 -0.041 -0.197 0.839 1.715 1.174 RESID 30 (E): 1.116 0.179 1.257 -0.917 2.127 0.192 RESID 31 (C): 6.728 -0.125 -1.520 1.017 0.939 -0.202 RESID 32 (E): -0.475 -0.346 0.761 0.080 1.014 -0.113 RESID 33 (V): 6.335 -0.423 1.633 2.122 1.094 1.047 RESID 34 (H): 6.213 -0.315 -0.849 2.896 -0.350 1.135 RESID 35 (E): -3.583 -0.205 1.396 1.111 -0.176 -1.154 RESID 36 (G): -0.557 ----- -1.113 -0.250 ----- 1.892 RESID 37 (T): -2.618 -0.157 -1.144 -0.057 -0.142 -0.021 RESID 38 (Y): 0.634 1.027 0.653 -1.506 -0.673 0.061 RESID 39 (F): 0.535 0.192 0.711 -1.719 -0.869 -0.232 RESID 40 (S): -4.435 -0.143 -1.783 3.804 -0.767 0.864 RESID 41 (D): 2.440 0.470 -0.219 -0.934 0.390 0.066 RESID 42 (S): -4.074 0.059 1.469 0.690 -0.679 0.642 RESID 43 (G): 16.184 ----- -0.930 0.882 ----- -0.689 RESID 44 (D): -1.570 -0.201 0.849 -0.293 -2.064 0.732 RESID 45 (I): 6.941 -0.209 -0.987 1.280 -0.744 0.150 RESID 46 (S): 1.632 0.167 0.856 0.782 -0.425 0.186 RESID 47 (E): 1.040 -0.048 0.952 -0.343 0.035 -1.089 RESID 48 (A): 1.612 -0.206 -0.876 -0.071 -0.914 -0.685 RESID 49 (E): -1.797 -0.431 -0.822 0.926 -0.252 0.493 RESID 50 (E): -3.144 -0.043 0.417 0.356 -0.521 -0.125 RESID 51 (L): 0.391 0.219 -0.278 -0.863 -0.459 -0.656 RESID 52 (A): -1.409 -0.285 -1.094 0.688 -0.425 0.127 RESID 53 (R): -3.857 -0.499 0.767 1.317 -0.445 -0.736 RESID 54 (E): 1.085 -0.253 0.419 0.171 0.326 -0.295 RESID 55 (K): -1.375 -0.276 0.570 0.470 0.321 1.022 RESID 56 (F): 1.434 -0.393 ----- ----- ----- 0.087 RESID 57 (E): 4.395 0.350 0.433 0.721 0.340 0.001 RESID 58 (K): -4.247 -0.010 0.550 1.707 0.633 -0.074 RESID 59 (G): 21.985 ----- 2.973 0.992 ----- 0.103 RESID 60 (E): -4.918 -0.004 -0.696 -1.852 0.176 -0.220 RESID 61 (V): -3.338 0.218 -0.708 0.204 0.611 -0.570 RESID 62 (S): 3.097 0.535 1.154 -0.416 1.780 2.491 RESID 63 (N): 0.900 0.225 -3.104 -0.394 1.081 1.800 RESID 64 (F): -3.651 0.542 0.452 -1.853 5.918 -1.057 RESID 65 (D): ----- 0.369 -0.612 -0.308 -0.020 ----- RESID 66 (D): 0.220 0.214 -1.754 -1.173 1.897 -1.067 RESID 67 (V): 4.086 -0.807 -2.415 -3.038 -0.916 -0.139 RESID 68 (E): 1.338 0.079 1.393 -2.475 -1.737 -0.908 RESID 69 (E): 2.792 -0.217 0.249 0.192 0.327 -0.697 RESID 70 (L): -1.798 -1.019 -1.905 -1.073 -1.910 -1.221 RESID 71 (V): 3.432 -0.456 -0.942 1.593 0.224 -0.534 RESID 72 (K): -3.336 -0.167 0.323 0.626 0.794 -0.071 RESID 73 (K): 1.109 0.076 -1.497 -1.847 -0.463 -0.275 RESID 74 (V): -1.376 -0.348 -0.125 -0.287 ----- 0.045 RESID 75 (V): -0.330 -0.545 0.625 3.554 -2.314 0.103 RESID 76 (A): -2.631 0.167 2.613 -0.047 0.017 0.013 RESID 77 (V): -2.484 0.218 0.242 0.354 0.260 0.346 RESID 78 (C): 0.884 0.028 1.062 1.810 -0.067 -0.250 RESID 79 (E): -1.041 -0.098 0.292 0.448 0.408 0.275 RESID 80 (E): -0.429 -0.546 -0.462 0.292 0.950 -0.096 RESID 81 (L): -0.382 0.377 0.250 -0.681 -1.051 0.503 RESID 82 (G): 20.693 ----- 1.158 1.815 ----- -0.199 RESID 83 (A): 4.174 -0.094 1.641 0.965 -1.019 0.658 RESID 84 (E): -2.540 -0.426 0.526 3.044 -0.858 0.111 RESID 85 (E): -7.308 -0.200 0.249 -2.317 -0.283 -0.624 RESID 86 (C): -1.450 -0.602 1.219 2.387 4.901 -0.438 RESID 87 (F): 3.592 0.228 -0.841 -0.488 0.636 0.207 RESID 88 (S): 2.246 -0.366 -1.966 0.285 -0.797 0.105 RESID 89 (C): 5.523 -0.354 -1.584 2.758 4.068 -0.682 RESID 90 (D): 2.283 -0.343 0.069 -0.597 -0.484 -0.564 RESID 91 (F): -1.468 0.151 0.148 -0.953 -0.379 0.293 DATA CS_STAT_INFO N RMS: 5.920 ppm Count: 72 Average Difference: -1.423 +/- 5.787 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 77 Average Difference: 0.045 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.225 ppm Count: 73 Average Difference: -0.095 +/- 1.230 ppm DATA CS_STAT_INFO CA RMS: 1.545 ppm Count: 73 Average Difference: -0.224 +/- 1.539 ppm DATA CS_STAT_INFO CB RMS: 2.669 ppm Count: 67 Average Difference: 0.081 +/- 2.688 ppm DATA CS_STAT_INFO HN RMS: 0.691 ppm Count: 72 Average Difference: -0.022 +/- 0.695 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 17 (E): C 178.498 178.498 177.517 0.981 RESID 18 (A): N 117.689 117.689 123.206 -5.517 RESID 18 (A): CA 55.374 55.374 54.933 0.441 RESID 18 (A): CB 18.425 18.425 18.391 0.034 RESID 18 (A): H 8.085 8.085 8.176 -0.091 RESID 19 (V): C 177.450 177.450 177.183 0.267 RESID 19 (V): CA 66.812 66.812 65.710 1.102 RESID 19 (V): CB 31.269 31.269 32.096 -0.828 RESID 20 (Y): N 116.865 116.865 118.858 -1.993 RESID 20 (Y): HA 4.125 4.125 4.254 -0.129 RESID 20 (Y): C 179.914 179.914 178.281 1.633 RESID 20 (Y): CA 62.330 62.330 59.693 2.638 RESID 20 (Y): CB 37.182 37.182 37.941 -0.760 RESID 20 (Y): H 8.138 8.138 8.005 0.133 RESID 21 (I): N 122.973 122.973 120.076 2.897 RESID 21 (I): HA 3.658 3.658 3.837 -0.179 RESID 21 (I): C 176.306 176.306 177.842 -1.536 RESID 21 (I): CA 66.099 66.099 61.922 4.177 RESID 21 (I): CB 37.886 37.886 37.188 0.698 RESID 21 (I): H 8.112 8.112 8.580 -0.468 RESID 22 (A): N 122.302 122.302 122.256 0.046 RESID 22 (A): HA 3.847 3.847 4.141 -0.294 RESID 22 (A): C 179.987 179.987 179.426 0.561 RESID 22 (A): CA 55.184 55.184 55.258 -0.074 RESID 22 (A): CB 18.934 18.934 18.775 0.159 RESID 22 (A): H 7.839 7.839 8.315 -0.476 RESID 23 (I): N 119.408 119.408 113.882 5.526 RESID 23 (I): HA 4.370 4.370 3.937 0.433 RESID 23 (I): C 180.184 180.184 176.803 3.381 RESID 23 (I): CA 63.705 63.705 63.987 -0.282 RESID 23 (I): CB 38.342 38.342 38.081 0.261 RESID 23 (I): H 8.328 8.328 8.341 -0.013 RESID 24 (E): N 125.684 125.684 119.746 5.938 RESID 24 (E): HA 3.888 3.888 4.275 -0.387 RESID 24 (E): C 178.861 178.861 177.784 1.077 RESID 24 (E): CA 52.588 52.588 56.527 -3.939 RESID 24 (E): CB 29.086 29.086 29.935 -0.849 RESID 24 (E): H 8.344 8.344 7.904 0.440 RESID 25 (A): N 117.589 117.589 121.704 -4.115 RESID 25 (A): HA 4.192 4.192 4.271 -0.079 RESID 25 (A): C 177.866 177.866 177.538 0.328 RESID 25 (A): CA 52.460 52.460 53.644 -1.184 RESID 25 (A): CB 19.331 19.331 19.226 0.105 RESID 25 (A): H 8.228 8.228 7.621 0.607 RESID 26 (G): N 129.923 129.923 104.211 25.712 RESID 26 (G): C 173.535 173.535 174.300 -0.765 RESID 26 (G): CA 44.787 44.787 44.678 0.109 RESID 26 (G): H 8.189 8.189 7.664 0.525 RESID 27 (T): N 119.446 119.446 117.547 1.899 RESID 27 (T): HA 4.445 4.445 4.330 0.115 RESID 27 (T): C 176.521 176.521 174.532 1.989 RESID 27 (T): CA 66.568 66.568 66.035 0.533 RESID 27 (T): CB 51.731 51.731 70.148 -18.417 RESID 27 (T): H 7.919 7.919 7.703 0.216 RESID 28 (L): N 119.632 119.632 116.276 3.356 RESID 28 (L): HA 5.013 5.013 4.644 0.369 RESID 28 (L): C 173.798 173.798 174.144 -0.346 RESID 28 (L): CA 52.000 52.000 52.978 -0.978 RESID 28 (L): CB 46.821 46.821 44.666 2.155 RESID 28 (L): H 7.026 7.026 7.287 -0.261 RESID 29 (A): N 121.053 121.053 118.722 2.331 RESID 29 (A): HA 4.392 4.392 4.577 -0.185 RESID 29 (A): C 173.471 173.471 174.098 -0.627 RESID 29 (A): CA 50.683 50.683 49.887 0.796 RESID 29 (A): CB 22.970 22.970 21.644 1.326 RESID 29 (A): H 8.856 8.856 7.920 0.936 RESID 30 (E): N 119.234 119.234 117.472 1.762 RESID 30 (E): HA 4.799 4.799 4.481 0.318 RESID 30 (E): C 176.292 176.292 174.775 1.517 RESID 30 (E): CA 53.461 53.461 54.814 -1.353 RESID 30 (E): CB 33.135 33.135 31.324 1.811 RESID 30 (E): H 8.244 8.244 8.204 0.040 RESID 31 (C): N 129.774 129.774 121.857 7.917 RESID 31 (C): HA 4.312 4.312 4.485 -0.173 RESID 31 (C): C 175.519 175.519 177.235 -1.716 RESID 31 (C): CA 61.544 61.544 60.173 1.371 RESID 31 (C): CB 28.588 28.588 27.577 1.011 RESID 31 (C): H 8.586 8.586 8.795 -0.209 RESID 32 (E): N 126.867 126.867 127.614 -0.747 RESID 32 (E): HA 4.089 4.089 4.141 -0.052 RESID 32 (E): C 177.061 177.061 176.089 0.972 RESID 32 (E): CA 58.728 58.728 58.527 0.201 RESID 32 (E): CB 30.433 30.433 29.123 1.310 RESID 32 (E): H 8.756 8.756 8.978 -0.222 RESID 33 (V): N 122.528 122.528 116.433 6.095 RESID 33 (V): HA 3.818 3.818 4.147 -0.329 RESID 33 (V): C 176.434 176.434 174.189 2.245 RESID 33 (V): CA 64.132 64.132 61.795 2.337 RESID 33 (V): CB 33.744 33.744 32.394 1.350 RESID 33 (V): H 8.935 8.935 7.902 1.033 RESID 34 (H): N 126.015 126.015 120.048 5.967 RESID 34 (H): HA 4.575 4.575 4.769 -0.194 RESID 34 (H): C 173.077 173.077 173.671 -0.594 RESID 34 (H): CA 56.635 56.635 53.878 2.757 RESID 34 (H): CB 28.789 28.789 29.918 -1.129 RESID 34 (H): H 8.834 8.834 7.698 1.136 RESID 35 (E): N 122.059 122.059 125.231 -3.172 RESID 35 (E): HA 4.097 4.097 4.215 -0.118 RESID 35 (E): C 178.839 178.839 177.076 1.763 RESID 35 (E): CA 58.068 58.068 57.179 0.889 RESID 35 (E): CB 29.733 29.733 29.942 -0.209 RESID 35 (E): H 7.643 7.643 8.676 -1.033 RESID 36 (G): N 114.969 114.969 113.758 1.211 RESID 36 (G): C 173.165 173.165 174.594 -1.429 RESID 36 (G): CA 44.986 44.986 44.907 0.079 RESID 36 (G): H 10.615 10.615 8.636 1.979 RESID 37 (T): N 116.476 116.476 117.722 -1.246 RESID 37 (T): HA 4.466 4.466 4.432 0.034 RESID 37 (T): C 172.121 172.121 173.198 -1.077 RESID 37 (T): CA 62.490 62.490 62.948 -0.458 RESID 37 (T): CB 68.752 68.752 69.707 -0.955 RESID 37 (T): H 7.669 7.669 7.527 0.142 RESID 38 (Y): N 124.951 124.951 122.895 2.056 RESID 38 (Y): HA 5.635 5.635 4.673 0.962 RESID 38 (Y): C 174.538 174.538 173.843 0.695 RESID 38 (Y): CA 56.001 56.001 57.688 -1.687 RESID 38 (Y): CB 42.611 42.611 43.277 -0.666 RESID 38 (Y): H 8.622 8.622 8.582 0.040 RESID 39 (F): N 115.194 115.194 115.054 0.140 RESID 39 (F): HA 5.084 5.084 5.005 0.079 RESID 39 (F): C 173.379 173.379 172.591 0.788 RESID 39 (F): CA 55.938 55.938 57.932 -1.994 RESID 39 (F): CB 39.220 39.220 40.312 -1.092 RESID 39 (F): H 8.483 8.483 8.924 -0.441 RESID 40 (S): N 114.429 114.429 118.887 -4.458 RESID 40 (S): HA 4.341 4.341 4.539 -0.198 RESID 40 (S): C 173.355 173.355 174.658 -1.303 RESID 40 (S): CA 60.726 60.726 56.685 4.041 RESID 40 (S): CB 63.544 63.544 64.317 -0.773 RESID 40 (S): H 9.519 9.519 8.681 0.838 RESID 41 (D): N 125.551 125.551 124.315 1.236 RESID 41 (D): HA 4.913 4.913 4.502 0.411 RESID 41 (D): C 176.230 176.230 176.068 0.162 RESID 41 (D): CA 53.739 53.739 55.545 -1.806 RESID 41 (D): CB 39.725 39.725 40.961 -1.236 RESID 41 (D): H 8.431 8.431 8.721 -0.290 RESID 42 (S): N 114.674 114.674 120.628 -5.954 RESID 42 (S): HA 4.370 4.370 4.396 -0.026 RESID 42 (S): C 177.229 177.229 175.684 1.545 RESID 42 (S): CA 59.770 59.770 59.380 0.390 RESID 42 (S): CB 62.951 62.951 63.486 -0.534 RESID 42 (S): H 9.001 9.001 8.507 0.494 RESID 43 (G): N 130.573 130.573 113.825 16.748 RESID 43 (G): C 172.823 172.823 173.642 -0.819 RESID 43 (G): CA 45.829 45.829 45.039 0.790 RESID 43 (G): H 8.261 8.261 8.917 -0.656 RESID 44 (D): N 120.029 120.029 121.661 -1.632 RESID 44 (D): HA 4.741 4.741 4.965 -0.224 RESID 44 (D): C 176.327 176.327 175.525 0.802 RESID 44 (D): CA 53.309 53.309 53.434 -0.126 RESID 44 (D): CB 40.067 40.067 41.951 -1.884 RESID 44 (D): H 8.583 8.583 7.816 0.767 RESID 45 (I): N 129.584 129.584 122.349 7.235 RESID 45 (I): HA 3.691 3.691 3.869 -0.178 RESID 45 (I): C 177.352 177.352 177.612 -0.260 RESID 45 (I): CA 64.967 64.967 63.494 1.473 RESID 45 (I): CB 37.813 37.813 38.372 -0.559 RESID 45 (I): H 8.589 8.589 8.348 0.241 RESID 46 (S): N 117.808 117.808 115.028 2.780 RESID 46 (S): HA 4.338 4.338 4.258 0.080 RESID 46 (S): C 177.116 177.116 176.430 0.686 RESID 46 (S): CA 61.744 61.744 61.080 0.664 RESID 46 (S): CB 62.502 62.502 62.621 -0.119 RESID 46 (S): H 8.275 8.275 8.282 -0.007 RESID 47 (E): N 121.839 121.839 121.381 0.458 RESID 47 (E): HA 4.042 4.042 4.048 -0.006 RESID 47 (E): C 178.981 178.981 178.107 0.874 RESID 47 (E): CA 59.418 59.418 59.260 0.158 RESID 47 (E): CB 29.258 29.258 29.478 -0.220 RESID 47 (E): H 7.372 7.372 7.662 -0.290 RESID 48 (A): N 122.935 122.935 121.906 1.029 RESID 48 (A): HA 3.861 3.861 4.046 -0.185 RESID 48 (A): C 178.641 178.641 179.020 -0.379 RESID 48 (A): CA 55.325 55.325 55.677 -0.352 RESID 48 (A): CB 17.392 17.392 18.314 -0.922 RESID 48 (A): H 6.925 6.925 7.511 -0.586 RESID 49 (E): N 118.249 118.249 120.618 -2.369 RESID 49 (E): HA 3.613 3.613 4.025 -0.412 RESID 49 (E): C 177.879 177.879 178.734 -0.855 RESID 49 (E): CA 60.322 60.322 59.337 0.985 RESID 49 (E): CB 28.868 28.868 29.030 -0.162 RESID 49 (E): H 8.288 8.288 8.050 0.238 RESID 50 (E): N 117.450 117.450 120.112 -2.662 RESID 50 (E): HA 3.922 3.922 4.103 -0.181 RESID 50 (E): C 179.532 179.532 178.868 0.664 RESID 50 (E): CA 59.753 59.753 59.072 0.681 RESID 50 (E): CB 29.028 29.028 29.527 -0.499 RESID 50 (E): H 8.108 8.108 8.096 0.012 RESID 51 (L): N 120.169 120.169 121.841 -1.672 RESID 51 (L): HA 4.307 4.307 3.874 0.433 RESID 51 (L): C 178.285 178.285 179.060 -0.775 RESID 51 (L): CA 57.438 57.438 58.029 -0.591 RESID 51 (L): CB 40.766 40.766 41.779 -1.012 RESID 51 (L): H 7.835 7.835 8.275 -0.440 RESID 52 (A): N 121.167 121.167 120.931 0.236 RESID 52 (A): HA 3.795 3.795 4.210 -0.415 RESID 52 (A): C 178.611 178.611 179.725 -1.114 RESID 52 (A): CA 55.647 55.647 54.902 0.745 RESID 52 (A): CB 18.176 18.176 18.380 -0.204 RESID 52 (A): H 8.286 8.286 8.424 -0.138 RESID 53 (R): N 115.092 115.092 119.388 -4.296 RESID 53 (R): HA 3.727 3.727 4.348 -0.621 RESID 53 (R): C 179.136 179.136 178.387 0.749 RESID 53 (R): CA 60.608 60.608 59.949 0.659 RESID 53 (R): CB 29.520 29.520 30.278 -0.758 RESID 53 (R): H 7.957 7.957 8.192 -0.235 RESID 54 (E): N 122.263 122.263 118.809 3.454 RESID 54 (E): HA 4.064 4.064 3.964 0.100 RESID 54 (E): C 179.159 179.159 178.584 0.575 RESID 54 (E): CA 59.418 59.418 58.958 0.460 RESID 54 (E): CB 29.888 29.888 29.322 0.566 RESID 54 (E): H 8.089 8.089 8.141 -0.052 RESID 55 (K): N 118.511 118.511 119.734 -1.223 RESID 55 (K): HA 3.810 3.810 3.993 -0.183 RESID 55 (K): C 179.078 179.078 179.353 -0.275 RESID 55 (K): CA 59.810 59.810 60.040 -0.230 RESID 55 (K): CB 32.743 32.743 32.343 0.400 RESID 55 (K): H 9.118 9.118 8.243 0.875 RESID 56 (F): N 119.918 119.918 118.309 1.609 RESID 56 (F): HA 3.862 3.862 4.522 -0.660 RESID 56 (F): H 8.456 8.456 8.677 -0.221 RESID 57 (E): N 121.819 121.819 120.606 1.213 RESID 57 (E): HA 4.128 4.128 3.602 0.526 RESID 57 (E): C 177.889 177.889 177.589 0.300 RESID 57 (E): CA 59.238 59.238 57.907 1.331 RESID 57 (E): CB 29.483 29.483 28.488 0.995 RESID 57 (E): H 8.153 8.153 7.224 0.929 RESID 58 (K): N 115.784 115.784 117.169 -1.385 RESID 58 (K): HA 4.267 4.267 4.185 0.082 RESID 58 (K): C 176.710 176.710 176.428 0.282 RESID 58 (K): CA 56.742 56.742 56.821 -0.079 RESID 58 (K): CB 33.027 33.027 33.368 -0.341 RESID 58 (K): H 7.684 7.684 7.806 -0.122 RESID 59 (G): N 130.075 130.075 107.132 22.943 RESID 59 (G): C 175.969 175.969 172.862 3.107 RESID 59 (G): CA 46.330 46.330 45.446 0.884 RESID 59 (G): H 7.644 7.644 7.807 -0.163 RESID 60 (E): N 117.714 117.714 119.458 -1.744 RESID 60 (E): HA 4.339 4.339 4.734 -0.395 RESID 60 (E): C 175.359 175.359 175.080 0.279 RESID 60 (E): CA 55.533 55.533 55.424 0.109 RESID 60 (E): CB 30.356 30.356 32.163 -1.807 RESID 60 (E): H 8.008 8.008 8.355 -0.347 RESID 61 (V): N 120.144 120.144 116.143 4.001 RESID 61 (V): HA 4.522 4.522 4.355 0.167 RESID 61 (V): C 176.175 176.175 174.710 1.465 RESID 61 (V): CA 61.267 61.267 61.322 -0.055 RESID 61 (V): CB 33.686 33.686 34.040 -0.354 RESID 61 (V): H 7.745 7.745 8.172 -0.427 RESID 62 (S): N 126.283 126.283 115.489 10.794 RESID 62 (S): HA 4.644 4.644 4.639 0.005 RESID 62 (S): C 176.781 176.781 175.005 1.776 RESID 62 (S): CA 60.796 60.796 59.843 0.953 RESID 62 (S): CB 65.061 65.061 63.710 1.351 RESID 62 (S): H 11.396 11.396 8.522 2.874 RESID 63 (N): N 118.526 118.526 119.872 -1.346 RESID 63 (N): HA 4.732 4.732 4.912 -0.180 RESID 63 (N): C 172.632 172.632 176.027 -3.395 RESID 63 (N): CA 54.586 54.586 52.654 1.932 RESID 63 (N): CB 39.772 39.772 38.296 1.476 RESID 63 (N): H 10.333 10.333 8.494 1.839 RESID 64 (F): N 112.992 112.992 118.237 -5.245 RESID 64 (F): HA 4.866 4.866 3.963 0.903 RESID 64 (F): C 174.310 174.310 176.045 -1.735 RESID 64 (F): CA 56.626 56.626 58.885 -2.259 RESID 64 (F): CB 42.883 42.883 38.135 4.748 RESID 64 (F): H 6.971 6.971 8.140 -1.169 RESID 65 (D): HA 4.888 4.888 3.516 1.372 RESID 65 (D): C 175.049 175.049 176.400 -1.351 RESID 65 (D): CA 53.647 53.647 55.960 -2.313 RESID 65 (D): CB 41.367 41.367 40.818 0.549 RESID 66 (D): N 119.568 119.568 119.036 0.532 RESID 66 (D): HA 4.861 4.861 4.834 0.027 RESID 66 (D): C 175.858 175.858 175.957 -0.099 RESID 66 (D): CA 52.663 52.663 53.137 -0.474 RESID 66 (D): CB 44.261 44.261 42.801 1.460 RESID 66 (D): H 7.413 7.413 7.643 -0.230 RESID 67 (V): N 127.826 127.826 124.879 2.947 RESID 67 (V): HA 2.982 2.982 3.590 -0.608 RESID 67 (V): C 175.173 175.173 176.784 -1.611 RESID 67 (V): CA 64.211 64.211 66.486 -2.275 RESID 67 (V): CB 30.848 30.848 32.569 -1.721 RESID 67 (V): H 8.298 8.298 8.612 -0.314 RESID 68 (E): N 120.580 120.580 117.524 3.056 RESID 68 (E): HA 4.049 4.049 4.073 -0.024 RESID 68 (E): C 180.052 180.052 178.673 1.379 RESID 68 (E): CA 57.858 57.858 59.305 -1.447 RESID 68 (E): CB 27.404 27.404 28.598 -1.194 RESID 68 (E): H 7.909 7.909 8.706 -0.797 RESID 69 (E): N 121.347 121.347 121.000 0.347 RESID 69 (E): HA 3.932 3.932 4.132 -0.200 RESID 69 (E): C 179.095 179.095 178.730 0.365 RESID 69 (E): CA 58.987 58.987 58.724 0.263 RESID 69 (E): CB 29.520 29.520 29.382 0.138 RESID 69 (E): H 7.669 7.669 7.907 -0.238 RESID 70 (L): N 120.330 120.330 121.048 -0.718 RESID 70 (L): HA 2.945 2.945 3.973 -1.028 RESID 70 (L): C 177.014 177.014 178.720 -1.706 RESID 70 (L): CA 57.479 57.479 58.252 -0.772 RESID 70 (L): CB 40.244 40.244 41.892 -1.648 RESID 70 (L): H 7.184 7.184 7.881 -0.697 RESID 71 (V): N 118.625 118.625 115.821 2.804 RESID 71 (V): HA 3.070 3.070 3.630 -0.560 RESID 71 (V): C 177.049 177.049 177.651 -0.602 RESID 71 (V): CA 67.888 67.888 66.030 1.858 RESID 71 (V): CB 31.395 31.395 30.985 0.410 RESID 71 (V): H 8.262 8.262 8.194 0.068 RESID 72 (K): N 116.770 116.770 120.031 -3.261 RESID 72 (K): HA 3.837 3.837 3.938 -0.101 RESID 72 (K): C 179.439 179.439 178.721 0.718 RESID 72 (K): CA 59.954 59.954 59.788 0.166 RESID 72 (K): CB 32.619 32.619 32.150 0.469 RESID 72 (K): H 7.791 7.791 7.896 -0.105 RESID 73 (K): N 121.221 121.221 119.066 2.155 RESID 73 (K): HA 4.216 4.216 4.109 0.107 RESID 73 (K): C 177.539 177.539 179.107 -1.568 RESID 73 (K): CA 57.324 57.324 58.606 -1.282 RESID 73 (K): CB 31.906 31.906 31.907 -0.001 RESID 73 (K): H 7.796 7.796 7.861 -0.065 RESID 74 (V): N 119.691 119.691 121.628 -1.937 RESID 74 (V): HA 3.415 3.415 3.769 -0.354 RESID 74 (V): C 177.638 177.638 178.074 -0.436 RESID 74 (V): CA 66.863 66.863 67.364 -0.501 RESID 74 (V): H 8.445 8.445 8.180 0.265 RESID 75 (V): N 120.095 120.095 120.236 -0.141 RESID 75 (V): HA 3.352 3.352 3.698 -0.346 RESID 75 (V): C 177.621 177.621 176.826 0.795 RESID 75 (V): CA 67.759 67.759 65.501 2.257 RESID 75 (V): CB 29.156 29.156 31.572 -2.416 RESID 75 (V): H 8.521 8.521 8.427 0.094 RESID 76 (A): N 120.276 120.276 123.245 -2.969 RESID 76 (A): HA 4.191 4.191 4.061 0.130 RESID 76 (A): C 181.968 181.968 179.899 2.069 RESID 76 (A): CA 55.481 55.481 55.245 0.236 RESID 76 (A): CB 18.395 18.395 18.256 0.139 RESID 76 (A): H 7.839 7.839 7.981 -0.142 RESID 77 (V): N 114.746 114.746 118.988 -4.242 RESID 77 (V): HA 4.018 4.018 3.807 0.211 RESID 77 (V): C 178.133 178.133 178.067 0.066 RESID 77 (V): CA 65.530 65.530 65.693 -0.163 RESID 77 (V): CB 30.943 30.943 31.485 -0.542 RESID 77 (V): H 8.662 8.662 8.033 0.629 RESID 78 (C): N 119.096 119.096 118.785 0.311 RESID 78 (C): HA 3.991 3.991 3.878 0.113 RESID 78 (C): C 177.621 177.621 176.540 1.081 RESID 78 (C): CA 64.776 64.776 65.085 -0.309 RESID 78 (C): CB 27.340 27.340 27.491 -0.152 RESID 78 (C): H 7.740 7.740 8.128 -0.388 RESID 79 (E): N 118.797 118.797 117.928 0.869 RESID 79 (E): HA 4.036 4.036 4.116 -0.080 RESID 79 (E): C 179.135 179.135 178.989 0.146 RESID 79 (E): CA 58.900 58.900 58.766 0.134 RESID 79 (E): CB 29.710 29.710 29.480 0.230 RESID 79 (E): H 8.106 8.106 8.227 -0.121 RESID 80 (E): N 119.483 119.483 120.243 -0.760 RESID 80 (E): HA 3.621 3.621 4.138 -0.517 RESID 80 (E): C 177.433 177.433 177.838 -0.405 RESID 80 (E): CA 58.711 58.711 58.535 0.176 RESID 80 (E): CB 30.658 30.658 29.672 0.986 RESID 80 (E): H 8.167 8.167 8.119 0.048 RESID 81 (L): N 117.475 117.475 117.675 -0.200 RESID 81 (L): HA 4.652 4.652 4.317 0.335 RESID 81 (L): C 177.355 177.355 176.896 0.459 RESID 81 (L): CA 54.409 54.409 54.837 -0.428 RESID 81 (L): CB 41.453 41.453 42.892 -1.439 RESID 81 (L): H 8.145 8.145 7.718 0.427 RESID 82 (G): N 127.998 127.998 107.516 20.482 RESID 82 (G): C 175.024 175.024 173.884 1.140 RESID 82 (G): CA 47.639 47.639 45.814 1.825 RESID 82 (G): H 7.218 7.218 7.390 -0.172 RESID 83 (A): N 126.068 126.068 121.820 4.248 RESID 83 (A): HA 4.501 4.501 4.641 -0.140 RESID 83 (A): C 177.567 177.567 175.766 1.801 RESID 83 (A): CA 52.104 52.104 51.231 0.873 RESID 83 (A): CB 20.574 20.574 21.671 -1.097 RESID 83 (A): H 8.202 8.202 7.487 0.715 RESID 84 (E): N 118.661 118.661 121.475 -2.814 RESID 84 (E): HA 4.252 4.252 4.757 -0.505 RESID 84 (E): C 175.915 175.915 175.828 0.087 RESID 84 (E): CA 58.671 58.671 55.584 3.087 RESID 84 (E): CB 30.666 30.666 31.551 -0.885 RESID 84 (E): H 9.004 9.004 9.044 -0.040 RESID 85 (E): N 111.162 111.162 118.036 -6.874 RESID 85 (E): HA 3.881 3.881 4.336 -0.455 RESID 85 (E): C 173.815 173.815 174.259 -0.444 RESID 85 (E): CA 53.657 53.657 56.568 -2.911 RESID 85 (E): CB 32.364 32.364 33.562 -1.198 RESID 85 (E): H 7.318 7.318 8.219 -0.901 RESID 86 (C): N 122.106 122.106 123.553 -1.447 RESID 86 (C): HA 4.078 4.078 4.792 -0.714 RESID 86 (C): C 177.088 177.088 175.793 1.295 RESID 86 (C): CA 59.470 59.470 57.675 1.795 RESID 86 (C): CB 29.441 29.441 24.757 4.684 RESID 86 (C): H 8.035 8.035 8.770 -0.735 RESID 87 (F): N 129.406 129.406 128.354 1.052 RESID 87 (F): HA 4.492 4.492 4.174 0.318 RESID 87 (F): C 176.921 176.921 176.281 0.640 RESID 87 (F): CA 59.597 59.597 60.674 -1.077 RESID 87 (F): CB 38.939 38.939 39.191 -0.253 RESID 87 (F): H 8.292 8.292 8.644 -0.352 RESID 88 (S): N 118.356 118.356 116.609 1.747 RESID 88 (S): HA 4.131 4.131 4.346 -0.215 RESID 88 (S): C 174.940 174.940 176.980 -2.040 RESID 88 (S): CA 60.832 60.832 61.580 -0.748 RESID 88 (S): CB 62.143 62.143 62.463 -0.320 RESID 88 (S): H 8.436 8.436 8.462 -0.026 RESID 89 (C): N 125.476 125.476 119.916 5.560 RESID 89 (C): HA 4.113 4.113 4.423 -0.310 RESID 89 (C): C 174.660 174.660 176.102 -1.442 RESID 89 (C): CA 63.763 63.763 61.503 2.260 RESID 89 (C): CB 30.435 30.435 26.959 3.476 RESID 89 (C): H 7.699 7.699 8.000 -0.301 RESID 90 (D): N 119.756 119.756 118.067 1.689 RESID 90 (D): HA 4.517 4.517 4.670 -0.153 RESID 90 (D): C 175.429 175.429 175.678 -0.249 RESID 90 (D): CA 54.042 54.042 53.513 0.529 RESID 90 (D): CB 42.007 42.007 40.827 1.180 RESID 90 (D): H 7.569 7.569 7.744 -0.175 RESID 91 (F): N 120.531 120.531 120.573 -0.042 RESID 91 (F): HA 4.629 4.629 4.399 0.230 RESID 91 (F): C 174.893 174.893 174.890 0.003 RESID 91 (F): CA 57.260 57.260 58.718 -1.458 RESID 91 (F): CB 39.545 39.545 40.529 -0.984 RESID 91 (F): H 7.910 7.910 8.107 -0.197 N HA C CA CB H RESID 18 (A): -5.517 ----- ----- 0.441 0.034 -0.091 RESID 19 (V): ----- ----- 0.267 1.102 -0.828 ----- RESID 20 (Y): -1.993 -0.129 1.633 2.638 -0.760 0.133 RESID 21 (I): 2.897 -0.179 -1.536 4.177 0.698 -0.468 RESID 22 (A): 0.046 -0.294 0.561 -0.074 0.159 -0.476 RESID 23 (I): 5.526 0.433 3.381 -0.282 0.261 -0.013 RESID 24 (E): 5.938 -0.387 1.077 -3.939 -0.849 0.440 RESID 25 (A): -4.115 -0.079 0.328 -1.184 0.105 0.607 RESID 26 (G): 25.712 ----- -0.765 0.109 ----- 0.525 RESID 27 (T): 1.899 0.115 1.989 0.533 -18.417 0.216 RESID 28 (L): 3.356 0.369 -0.346 -0.978 2.155 -0.261 RESID 29 (A): 2.331 -0.185 -0.627 0.796 1.326 0.936 RESID 30 (E): 1.762 0.318 1.517 -1.353 1.811 0.040 RESID 31 (C): 7.917 -0.173 -1.716 1.371 1.011 -0.209 RESID 32 (E): -0.747 -0.052 0.972 0.201 1.310 -0.222 RESID 33 (V): 6.095 -0.329 2.245 2.337 1.350 1.033 RESID 34 (H): 5.967 -0.194 -0.594 2.757 -1.129 1.136 RESID 35 (E): -3.172 -0.118 1.763 0.889 -0.209 -1.033 RESID 36 (G): 1.211 ----- -1.429 0.079 ----- 1.979 RESID 37 (T): -1.246 0.034 -1.077 -0.458 -0.955 0.142 RESID 38 (Y): 2.056 0.962 0.695 -1.687 -0.666 0.040 RESID 39 (F): 0.140 0.079 0.788 -1.994 -1.092 -0.441 RESID 40 (S): -4.458 -0.198 -1.303 4.041 -0.773 0.838 RESID 41 (D): 1.236 0.411 0.162 -1.806 -1.236 -0.290 RESID 42 (S): -5.954 -0.026 1.545 0.390 -0.534 0.494 RESID 43 (G): 16.748 ----- -0.819 0.790 ----- -0.656 RESID 44 (D): -1.632 -0.224 0.802 -0.126 -1.884 0.767 RESID 45 (I): 7.235 -0.178 -0.260 1.473 -0.559 0.241 RESID 46 (S): 2.780 0.080 0.686 0.664 -0.119 -0.007 RESID 47 (E): 0.458 -0.006 0.874 0.158 -0.220 -0.290 RESID 48 (A): 1.029 -0.185 -0.379 -0.352 -0.922 -0.586 RESID 49 (E): -2.369 -0.412 -0.855 0.985 -0.162 0.238 RESID 50 (E): -2.662 -0.181 0.664 0.681 -0.499 0.012 RESID 51 (L): -1.672 0.433 -0.775 -0.591 -1.012 -0.440 RESID 52 (A): 0.236 -0.415 -1.114 0.745 -0.204 -0.138 RESID 53 (R): -4.296 -0.621 0.749 0.659 -0.758 -0.235 RESID 54 (E): 3.454 0.100 0.575 0.460 0.566 -0.052 RESID 55 (K): -1.223 -0.183 -0.275 -0.230 0.400 0.875 RESID 56 (F): 1.609 -0.660 ----- ----- ----- -0.221 RESID 57 (E): 1.213 0.526 0.300 1.331 0.995 0.929 RESID 58 (K): -1.385 0.082 0.282 -0.079 -0.341 -0.122 RESID 59 (G): 22.943 ----- 3.107 0.884 ----- -0.163 RESID 60 (E): -1.744 -0.395 0.279 0.109 -1.807 -0.347 RESID 61 (V): 4.001 0.167 1.465 -0.055 -0.354 -0.427 RESID 62 (S): 10.794 0.005 1.776 0.953 1.351 2.874 RESID 63 (N): -1.346 -0.180 -3.395 1.932 1.476 1.839 RESID 64 (F): -5.245 0.903 -1.735 -2.259 4.748 -1.169 RESID 65 (D): ----- 1.372 -1.351 -2.313 0.549 ----- RESID 66 (D): 0.532 0.027 -0.099 -0.474 1.460 -0.230 RESID 67 (V): 2.947 -0.608 -1.611 -2.275 -1.721 -0.314 RESID 68 (E): 3.056 -0.024 1.379 -1.447 -1.194 -0.797 RESID 69 (E): 0.347 -0.200 0.365 0.263 0.138 -0.238 RESID 70 (L): -0.718 -1.028 -1.706 -0.772 -1.648 -0.697 RESID 71 (V): 2.804 -0.560 -0.602 1.858 0.410 0.068 RESID 72 (K): -3.261 -0.101 0.718 0.166 0.469 -0.105 RESID 73 (K): 2.155 0.107 -1.568 -1.282 -0.001 -0.065 RESID 74 (V): -1.937 -0.354 -0.436 -0.501 ----- 0.265 RESID 75 (V): -0.141 -0.346 0.795 2.257 -2.416 0.094 RESID 76 (A): -2.969 0.130 2.069 0.236 0.139 -0.142 RESID 77 (V): -4.242 0.211 0.066 -0.163 -0.542 0.629 RESID 78 (C): 0.311 0.113 1.081 -0.309 -0.152 -0.388 RESID 79 (E): 0.869 -0.080 0.146 0.134 0.230 -0.121 RESID 80 (E): -0.760 -0.517 -0.405 0.176 0.986 0.048 RESID 81 (L): -0.200 0.335 0.459 -0.428 -1.439 0.427 RESID 82 (G): 20.482 ----- 1.140 1.825 ----- -0.172 RESID 83 (A): 4.248 -0.140 1.801 0.873 -1.097 0.715 RESID 84 (E): -2.814 -0.505 0.087 3.087 -0.885 -0.040 RESID 85 (E): -6.874 -0.455 -0.444 -2.911 -1.198 -0.901 RESID 86 (C): -1.447 -0.714 1.295 1.795 4.684 -0.735 RESID 87 (F): 1.052 0.318 0.640 -1.077 -0.253 -0.352 RESID 88 (S): 1.747 -0.215 -2.040 -0.748 -0.320 -0.026 RESID 89 (C): 5.560 -0.310 -1.442 2.260 3.476 -0.301 RESID 90 (D): 1.689 -0.153 -0.249 0.529 1.180 -0.175 RESID 91 (F): -0.042 0.230 0.003 -1.458 -0.984 -0.197 DATA CS_STAT_INFO N RMS: 6.142 ppm Count: 72 Average Difference: -1.642 +/- 5.960 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 77 Average Difference: 0.046 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.262 ppm Count: 73 Average Difference: -0.172 +/- 1.259 ppm DATA CS_STAT_INFO CA RMS: 1.512 ppm Count: 73 Average Difference: -0.213 +/- 1.507 ppm DATA CS_STAT_INFO CB RMS: 2.619 ppm Count: 67 Average Difference: 0.249 +/- 2.627 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 72 Average Difference: -0.059 +/- 0.671 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 17 (E): C 178.498 178.498 176.352 2.146 RESID 18 (A): N 117.689 117.689 124.671 -6.982 RESID 18 (A): CA 55.374 55.374 55.127 0.247 RESID 18 (A): CB 18.425 18.425 18.521 -0.096 RESID 18 (A): H 8.085 8.085 8.792 -0.707 RESID 19 (V): C 177.450 177.450 176.723 0.727 RESID 19 (V): CA 66.812 66.812 66.432 0.380 RESID 19 (V): CB 31.269 31.269 31.740 -0.471 RESID 20 (Y): N 116.865 116.865 119.148 -2.283 RESID 20 (Y): HA 4.125 4.125 4.241 -0.116 RESID 20 (Y): C 179.914 179.914 178.113 1.801 RESID 20 (Y): CA 62.330 62.330 61.445 0.885 RESID 20 (Y): CB 37.182 37.182 37.994 -0.812 RESID 20 (Y): H 8.138 8.138 8.320 -0.182 RESID 21 (I): N 122.973 122.973 119.799 3.174 RESID 21 (I): HA 3.658 3.658 4.162 -0.504 RESID 21 (I): C 176.306 176.306 177.445 -1.139 RESID 21 (I): CA 66.099 66.099 62.021 4.078 RESID 21 (I): CB 37.886 37.886 37.244 0.642 RESID 21 (I): H 8.112 8.112 8.587 -0.475 RESID 22 (A): N 122.302 122.302 122.424 -0.122 RESID 22 (A): HA 3.847 3.847 4.091 -0.244 RESID 22 (A): C 179.987 179.987 179.780 0.207 RESID 22 (A): CA 55.184 55.184 55.319 -0.135 RESID 22 (A): CB 18.934 18.934 18.769 0.165 RESID 22 (A): H 7.839 7.839 7.786 0.053 RESID 23 (I): N 119.408 119.408 115.262 4.146 RESID 23 (I): HA 4.370 4.370 3.784 0.586 RESID 23 (I): C 180.184 180.184 176.947 3.237 RESID 23 (I): CA 63.705 63.705 64.341 -0.636 RESID 23 (I): CB 38.342 38.342 37.627 0.715 RESID 23 (I): H 8.328 8.328 8.415 -0.087 RESID 24 (E): N 125.684 125.684 120.161 5.523 RESID 24 (E): HA 3.888 3.888 4.303 -0.414 RESID 24 (E): C 178.861 178.861 177.756 1.105 RESID 24 (E): CA 52.588 52.588 57.008 -4.420 RESID 24 (E): CB 29.086 29.086 29.338 -0.252 RESID 24 (E): H 8.344 8.344 8.011 0.333 RESID 25 (A): N 117.589 117.589 121.214 -3.625 RESID 25 (A): HA 4.192 4.192 4.198 -0.006 RESID 25 (A): C 177.866 177.866 177.205 0.661 RESID 25 (A): CA 52.460 52.460 53.274 -0.814 RESID 25 (A): CB 19.331 19.331 18.697 0.634 RESID 25 (A): H 8.228 8.228 7.728 0.500 RESID 26 (G): N 129.923 129.923 102.026 27.897 RESID 26 (G): C 173.535 173.535 175.596 -2.061 RESID 26 (G): CA 44.787 44.787 45.041 -0.254 RESID 26 (G): H 8.189 8.189 7.426 0.763 RESID 27 (T): N 119.446 119.446 119.210 0.236 RESID 27 (T): HA 4.445 4.445 4.048 0.397 RESID 27 (T): C 176.521 176.521 174.528 1.993 RESID 27 (T): CA 66.568 66.568 67.104 -0.536 RESID 27 (T): CB 51.731 51.731 69.539 -17.808 RESID 27 (T): H 7.919 7.919 7.946 -0.027 RESID 28 (L): N 119.632 119.632 115.010 4.622 RESID 28 (L): HA 5.013 5.013 4.573 0.440 RESID 28 (L): C 173.798 173.798 174.168 -0.370 RESID 28 (L): CA 52.000 52.000 53.202 -1.202 RESID 28 (L): CB 46.821 46.821 44.096 2.725 RESID 28 (L): H 7.026 7.026 7.915 -0.888 RESID 29 (A): N 121.053 121.053 119.548 1.505 RESID 29 (A): HA 4.392 4.392 4.626 -0.234 RESID 29 (A): C 173.471 173.471 174.398 -0.927 RESID 29 (A): CA 50.683 50.683 50.418 0.265 RESID 29 (A): CB 22.970 22.970 21.678 1.292 RESID 29 (A): H 8.856 8.856 7.975 0.881 RESID 30 (E): N 119.234 119.234 117.140 2.094 RESID 30 (E): HA 4.799 4.799 4.339 0.460 RESID 30 (E): C 176.292 176.292 174.683 1.609 RESID 30 (E): CA 53.461 53.461 54.517 -1.056 RESID 30 (E): CB 33.135 33.135 31.498 1.637 RESID 30 (E): H 8.244 8.244 8.041 0.203 RESID 31 (C): N 129.774 129.774 122.399 7.375 RESID 31 (C): HA 4.312 4.312 4.474 -0.162 RESID 31 (C): C 175.519 175.519 176.936 -1.417 RESID 31 (C): CA 61.544 61.544 60.527 1.017 RESID 31 (C): CB 28.588 28.588 27.485 1.103 RESID 31 (C): H 8.586 8.586 8.788 -0.202 RESID 32 (E): N 126.867 126.867 125.867 1.000 RESID 32 (E): HA 4.089 4.089 4.213 -0.124 RESID 32 (E): C 177.061 177.061 176.052 1.009 RESID 32 (E): CA 58.728 58.728 58.499 0.229 RESID 32 (E): CB 30.433 30.433 29.475 0.958 RESID 32 (E): H 8.756 8.756 8.947 -0.191 RESID 33 (V): N 122.528 122.528 114.578 7.950 RESID 33 (V): HA 3.818 3.818 4.169 -0.351 RESID 33 (V): C 176.434 176.434 174.615 1.819 RESID 33 (V): CA 64.132 64.132 61.981 2.151 RESID 33 (V): CB 33.744 33.744 33.039 0.705 RESID 33 (V): H 8.935 8.935 7.898 1.037 RESID 34 (H): N 126.015 126.015 120.538 5.477 RESID 34 (H): HA 4.575 4.575 4.850 -0.275 RESID 34 (H): C 173.077 173.077 173.926 -0.849 RESID 34 (H): CA 56.635 56.635 53.827 2.808 RESID 34 (H): CB 28.789 28.789 29.754 -0.965 RESID 34 (H): H 8.834 8.834 7.735 1.099 RESID 35 (E): N 122.059 122.059 126.072 -4.013 RESID 35 (E): HA 4.097 4.097 4.330 -0.233 RESID 35 (E): C 178.839 178.839 177.514 1.325 RESID 35 (E): CA 58.068 58.068 57.385 0.683 RESID 35 (E): CB 29.733 29.733 29.642 0.091 RESID 35 (E): H 7.643 7.643 8.796 -1.153 RESID 36 (G): N 114.969 114.969 113.521 1.448 RESID 36 (G): C 173.165 173.165 174.375 -1.210 RESID 36 (G): CA 44.986 44.986 45.188 -0.202 RESID 36 (G): H 10.615 10.615 8.769 1.846 RESID 37 (T): N 116.476 116.476 117.495 -1.019 RESID 37 (T): HA 4.466 4.466 4.526 -0.060 RESID 37 (T): C 172.121 172.121 173.293 -1.172 RESID 37 (T): CA 62.490 62.490 62.955 -0.465 RESID 37 (T): CB 68.752 68.752 69.967 -1.215 RESID 37 (T): H 7.669 7.669 7.625 0.044 RESID 38 (Y): N 124.951 124.951 123.732 1.219 RESID 38 (Y): HA 5.635 5.635 4.704 0.931 RESID 38 (Y): C 174.538 174.538 173.953 0.585 RESID 38 (Y): CA 56.001 56.001 57.478 -1.477 RESID 38 (Y): CB 42.611 42.611 43.196 -0.585 RESID 38 (Y): H 8.622 8.622 8.673 -0.051 RESID 39 (F): N 115.194 115.194 115.221 -0.027 RESID 39 (F): HA 5.084 5.084 4.984 0.100 RESID 39 (F): C 173.379 173.379 172.454 0.925 RESID 39 (F): CA 55.938 55.938 57.898 -1.960 RESID 39 (F): CB 39.220 39.220 40.909 -1.689 RESID 39 (F): H 8.483 8.483 8.847 -0.364 RESID 40 (S): N 114.429 114.429 118.563 -4.134 RESID 40 (S): HA 4.341 4.341 4.570 -0.229 RESID 40 (S): C 173.355 173.355 174.354 -0.999 RESID 40 (S): CA 60.726 60.726 56.838 3.888 RESID 40 (S): CB 63.544 63.544 65.180 -1.637 RESID 40 (S): H 9.519 9.519 8.604 0.915 RESID 41 (D): N 125.551 125.551 127.307 -1.756 RESID 41 (D): HA 4.913 4.913 4.561 0.352 RESID 41 (D): C 176.230 176.230 175.799 0.431 RESID 41 (D): CA 53.739 53.739 55.452 -1.713 RESID 41 (D): CB 39.725 39.725 41.014 -1.289 RESID 41 (D): H 8.431 8.431 8.298 0.133 RESID 42 (S): N 114.674 114.674 119.885 -5.211 RESID 42 (S): HA 4.370 4.370 4.389 -0.019 RESID 42 (S): C 177.229 177.229 175.669 1.560 RESID 42 (S): CA 59.770 59.770 59.185 0.585 RESID 42 (S): CB 62.951 62.951 63.663 -0.712 RESID 42 (S): H 9.001 9.001 8.584 0.417 RESID 43 (G): N 130.573 130.573 114.779 15.794 RESID 43 (G): C 172.823 172.823 173.655 -0.832 RESID 43 (G): CA 45.829 45.829 44.995 0.834 RESID 43 (G): H 8.261 8.261 9.081 -0.820 RESID 44 (D): N 120.029 120.029 121.600 -1.571 RESID 44 (D): HA 4.741 4.741 4.939 -0.198 RESID 44 (D): C 176.327 176.327 175.494 0.833 RESID 44 (D): CA 53.309 53.309 53.499 -0.190 RESID 44 (D): CB 40.067 40.067 42.066 -1.999 RESID 44 (D): H 8.583 8.583 7.818 0.765 RESID 45 (I): N 129.584 129.584 120.668 8.916 RESID 45 (I): HA 3.691 3.691 3.862 -0.171 RESID 45 (I): C 177.352 177.352 177.805 -0.453 RESID 45 (I): CA 64.967 64.967 63.489 1.478 RESID 45 (I): CB 37.813 37.813 38.363 -0.550 RESID 45 (I): H 8.589 8.589 8.325 0.264 RESID 46 (S): N 117.808 117.808 114.874 2.934 RESID 46 (S): HA 4.338 4.338 4.197 0.141 RESID 46 (S): C 177.116 177.116 176.508 0.608 RESID 46 (S): CA 61.744 61.744 61.277 0.467 RESID 46 (S): CB 62.502 62.502 62.881 -0.379 RESID 46 (S): H 8.275 8.275 8.381 -0.106 RESID 47 (E): N 121.839 121.839 121.730 0.109 RESID 47 (E): HA 4.042 4.042 4.084 -0.042 RESID 47 (E): C 178.981 178.981 177.421 1.560 RESID 47 (E): CA 59.418 59.418 59.127 0.291 RESID 47 (E): CB 29.258 29.258 29.117 0.140 RESID 47 (E): H 7.372 7.372 8.361 -0.989 RESID 48 (A): N 122.935 122.935 121.594 1.341 RESID 48 (A): HA 3.861 3.861 4.119 -0.258 RESID 48 (A): C 178.641 178.641 179.470 -0.829 RESID 48 (A): CA 55.325 55.325 55.301 0.024 RESID 48 (A): CB 17.392 17.392 18.316 -0.923 RESID 48 (A): H 6.925 6.925 7.580 -0.655 RESID 49 (E): N 118.249 118.249 119.996 -1.747 RESID 49 (E): HA 3.613 3.613 4.044 -0.431 RESID 49 (E): C 177.879 177.879 178.675 -0.796 RESID 49 (E): CA 60.322 60.322 59.118 1.204 RESID 49 (E): CB 28.868 28.868 29.028 -0.160 RESID 49 (E): H 8.288 8.288 7.899 0.389 RESID 50 (E): N 117.450 117.450 121.083 -3.633 RESID 50 (E): HA 3.922 3.922 4.116 -0.194 RESID 50 (E): C 179.532 179.532 178.935 0.597 RESID 50 (E): CA 59.753 59.753 59.282 0.471 RESID 50 (E): CB 29.028 29.028 29.852 -0.824 RESID 50 (E): H 8.108 8.108 7.834 0.274 RESID 51 (L): N 120.169 120.169 119.477 0.692 RESID 51 (L): HA 4.307 4.307 3.969 0.338 RESID 51 (L): C 178.285 178.285 179.214 -0.929 RESID 51 (L): CA 57.438 57.438 58.095 -0.657 RESID 51 (L): CB 40.766 40.766 41.611 -0.845 RESID 51 (L): H 7.835 7.835 8.557 -0.722 RESID 52 (A): N 121.167 121.167 121.540 -0.373 RESID 52 (A): HA 3.795 3.795 4.185 -0.390 RESID 52 (A): C 178.611 178.611 179.704 -1.093 RESID 52 (A): CA 55.647 55.647 54.789 0.858 RESID 52 (A): CB 18.176 18.176 18.394 -0.218 RESID 52 (A): H 8.286 8.286 8.420 -0.134 RESID 53 (R): N 115.092 115.092 119.685 -4.593 RESID 53 (R): HA 3.727 3.727 4.317 -0.590 RESID 53 (R): C 179.136 179.136 178.581 0.555 RESID 53 (R): CA 60.608 60.608 59.930 0.678 RESID 53 (R): CB 29.520 29.520 30.344 -0.824 RESID 53 (R): H 7.957 7.957 8.405 -0.448 RESID 54 (E): N 122.263 122.263 118.762 3.501 RESID 54 (E): HA 4.064 4.064 3.991 0.073 RESID 54 (E): C 179.159 179.159 178.795 0.364 RESID 54 (E): CA 59.418 59.418 58.899 0.519 RESID 54 (E): CB 29.888 29.888 29.251 0.637 RESID 54 (E): H 8.089 8.089 8.212 -0.123 RESID 55 (K): N 118.511 118.511 119.680 -1.169 RESID 55 (K): HA 3.810 3.810 3.970 -0.160 RESID 55 (K): C 179.078 179.078 179.135 -0.057 RESID 55 (K): CA 59.810 59.810 59.383 0.427 RESID 55 (K): CB 32.743 32.743 32.249 0.494 RESID 55 (K): H 9.118 9.118 8.391 0.727 RESID 56 (F): N 119.918 119.918 116.739 3.179 RESID 56 (F): HA 3.862 3.862 4.484 -0.622 RESID 56 (F): H 8.456 8.456 8.673 -0.217 RESID 57 (E): N 121.819 121.819 119.938 1.881 RESID 57 (E): HA 4.128 4.128 3.665 0.463 RESID 57 (E): C 177.889 177.889 177.615 0.274 RESID 57 (E): CA 59.238 59.238 57.425 1.813 RESID 57 (E): CB 29.483 29.483 28.520 0.963 RESID 57 (E): H 8.153 8.153 7.205 0.948 RESID 58 (K): N 115.784 115.784 117.024 -1.240 RESID 58 (K): HA 4.267 4.267 4.318 -0.051 RESID 58 (K): C 176.710 176.710 176.691 0.019 RESID 58 (K): CA 56.742 56.742 55.485 1.257 RESID 58 (K): CB 33.027 33.027 33.456 -0.429 RESID 58 (K): H 7.684 7.684 8.031 -0.347 RESID 59 (G): N 130.075 130.075 108.305 21.770 RESID 59 (G): C 175.969 175.969 173.514 2.455 RESID 59 (G): CA 46.330 46.330 45.098 1.232 RESID 59 (G): H 7.644 7.644 7.244 0.400 RESID 60 (E): N 117.714 117.714 120.111 -2.397 RESID 60 (E): HA 4.339 4.339 4.553 -0.214 RESID 60 (E): C 175.359 175.359 174.828 0.531 RESID 60 (E): CA 55.533 55.533 55.355 0.178 RESID 60 (E): CB 30.356 30.356 32.002 -1.646 RESID 60 (E): H 8.008 8.008 8.422 -0.414 RESID 61 (V): N 120.144 120.144 119.150 0.994 RESID 61 (V): HA 4.522 4.522 4.480 0.042 RESID 61 (V): C 176.175 176.175 175.001 1.174 RESID 61 (V): CA 61.267 61.267 61.311 -0.044 RESID 61 (V): CB 33.686 33.686 34.523 -0.837 RESID 61 (V): H 7.745 7.745 8.238 -0.493 RESID 62 (S): N 126.283 126.283 116.812 9.471 RESID 62 (S): HA 4.644 4.644 4.708 -0.064 RESID 62 (S): C 176.781 176.781 174.466 2.315 RESID 62 (S): CA 60.796 60.796 59.606 1.190 RESID 62 (S): CB 65.061 65.061 63.758 1.303 RESID 62 (S): H 11.396 11.396 8.433 2.963 RESID 63 (N): N 118.526 118.526 120.486 -1.960 RESID 63 (N): HA 4.732 4.732 4.893 -0.161 RESID 63 (N): C 172.632 172.632 175.716 -3.084 RESID 63 (N): CA 54.586 54.586 52.450 2.136 RESID 63 (N): CB 39.772 39.772 39.116 0.656 RESID 63 (N): H 10.333 10.333 8.330 2.003 RESID 64 (F): N 112.992 112.992 119.591 -6.599 RESID 64 (F): HA 4.866 4.866 4.020 0.846 RESID 64 (F): C 174.310 174.310 175.258 -0.948 RESID 64 (F): CA 56.626 56.626 59.842 -3.216 RESID 64 (F): CB 42.883 42.883 38.031 4.852 RESID 64 (F): H 6.971 6.971 8.324 -1.353 RESID 65 (D): HA 4.888 4.888 3.531 1.357 RESID 65 (D): C 175.049 175.049 176.187 -1.138 RESID 65 (D): CA 53.647 53.647 55.559 -1.912 RESID 65 (D): CB 41.367 41.367 40.440 0.927 RESID 66 (D): N 119.568 119.568 119.150 0.418 RESID 66 (D): HA 4.861 4.861 4.921 -0.060 RESID 66 (D): C 175.858 175.858 176.249 -0.391 RESID 66 (D): CA 52.663 52.663 53.161 -0.498 RESID 66 (D): CB 44.261 44.261 42.235 2.026 RESID 66 (D): H 7.413 7.413 8.028 -0.615 RESID 67 (V): N 127.826 127.826 121.336 6.490 RESID 67 (V): HA 2.982 2.982 3.843 -0.861 RESID 67 (V): C 175.173 175.173 176.652 -1.479 RESID 67 (V): CA 64.211 64.211 66.462 -2.251 RESID 67 (V): CB 30.848 30.848 32.330 -1.482 RESID 67 (V): H 8.298 8.298 8.410 -0.112 RESID 68 (E): N 120.580 120.580 122.260 -1.680 RESID 68 (E): HA 4.049 4.049 3.897 0.152 RESID 68 (E): C 180.052 180.052 178.180 1.872 RESID 68 (E): CA 57.858 57.858 59.665 -1.807 RESID 68 (E): CB 27.404 27.404 28.750 -1.346 RESID 68 (E): H 7.909 7.909 8.740 -0.831 RESID 69 (E): N 121.347 121.347 119.820 1.527 RESID 69 (E): HA 3.932 3.932 4.098 -0.166 RESID 69 (E): C 179.095 179.095 178.610 0.485 RESID 69 (E): CA 58.987 58.987 58.952 0.035 RESID 69 (E): CB 29.520 29.520 29.659 -0.139 RESID 69 (E): H 7.669 7.669 7.916 -0.247 RESID 70 (L): N 120.330 120.330 121.004 -0.674 RESID 70 (L): HA 2.945 2.945 3.966 -1.021 RESID 70 (L): C 177.014 177.014 179.122 -2.108 RESID 70 (L): CA 57.479 57.479 58.022 -0.543 RESID 70 (L): CB 40.244 40.244 41.434 -1.190 RESID 70 (L): H 7.184 7.184 7.940 -0.756 RESID 71 (V): N 118.625 118.625 115.169 3.456 RESID 71 (V): HA 3.070 3.070 3.673 -0.603 RESID 71 (V): C 177.049 177.049 177.579 -0.530 RESID 71 (V): CA 67.888 67.888 66.010 1.878 RESID 71 (V): CB 31.395 31.395 30.839 0.556 RESID 71 (V): H 8.262 8.262 8.418 -0.156 RESID 72 (K): N 116.770 116.770 119.511 -2.741 RESID 72 (K): HA 3.837 3.837 3.963 -0.126 RESID 72 (K): C 179.439 179.439 178.521 0.918 RESID 72 (K): CA 59.954 59.954 59.450 0.504 RESID 72 (K): CB 32.619 32.619 31.902 0.717 RESID 72 (K): H 7.791 7.791 7.959 -0.168 RESID 73 (K): N 121.221 121.221 119.967 1.254 RESID 73 (K): HA 4.216 4.216 4.123 0.093 RESID 73 (K): C 177.539 177.539 179.111 -1.572 RESID 73 (K): CA 57.324 57.324 58.492 -1.167 RESID 73 (K): CB 31.906 31.906 31.712 0.194 RESID 73 (K): H 7.796 7.796 7.963 -0.167 RESID 74 (V): N 119.691 119.691 121.180 -1.489 RESID 74 (V): HA 3.415 3.415 3.770 -0.355 RESID 74 (V): C 177.638 177.638 178.067 -0.429 RESID 74 (V): CA 66.863 66.863 65.941 0.922 RESID 74 (V): H 8.445 8.445 8.006 0.439 RESID 75 (V): N 120.095 120.095 120.608 -0.513 RESID 75 (V): HA 3.352 3.352 3.636 -0.284 RESID 75 (V): C 177.621 177.621 177.329 0.292 RESID 75 (V): CA 67.759 67.759 66.579 1.180 RESID 75 (V): CB 29.156 29.156 31.550 -2.394 RESID 75 (V): H 8.521 8.521 8.348 0.173 RESID 76 (A): N 120.276 120.276 122.499 -2.223 RESID 76 (A): HA 4.191 4.191 4.007 0.184 RESID 76 (A): C 181.968 181.968 179.644 2.324 RESID 76 (A): CA 55.481 55.481 55.443 0.038 RESID 76 (A): CB 18.395 18.395 18.090 0.305 RESID 76 (A): H 7.839 7.839 8.047 -0.208 RESID 77 (V): N 114.746 114.746 118.701 -3.955 RESID 77 (V): HA 4.018 4.018 3.506 0.512 RESID 77 (V): C 178.133 178.133 177.794 0.339 RESID 77 (V): CA 65.530 65.530 66.219 -0.689 RESID 77 (V): CB 30.943 30.943 31.832 -0.889 RESID 77 (V): H 8.662 8.662 7.956 0.706 RESID 78 (C): N 119.096 119.096 117.748 1.348 RESID 78 (C): HA 3.991 3.991 3.872 0.119 RESID 78 (C): C 177.621 177.621 177.824 -0.203 RESID 78 (C): CA 64.776 64.776 63.938 0.838 RESID 78 (C): CB 27.340 27.340 27.105 0.235 RESID 78 (C): H 7.740 7.740 8.529 -0.789 RESID 79 (E): N 118.797 118.797 119.546 -0.749 RESID 79 (E): HA 4.036 4.036 4.118 -0.082 RESID 79 (E): C 179.135 179.135 178.874 0.261 RESID 79 (E): CA 58.900 58.900 59.008 -0.108 RESID 79 (E): CB 29.710 29.710 29.107 0.603 RESID 79 (E): H 8.106 8.106 8.215 -0.109 RESID 80 (E): N 119.483 119.483 119.071 0.412 RESID 80 (E): HA 3.621 3.621 4.148 -0.527 RESID 80 (E): C 177.433 177.433 178.101 -0.668 RESID 80 (E): CA 58.711 58.711 58.230 0.481 RESID 80 (E): CB 30.658 30.658 29.653 1.005 RESID 80 (E): H 8.167 8.167 8.026 0.141 RESID 81 (L): N 117.475 117.475 118.081 -0.606 RESID 81 (L): HA 4.652 4.652 4.320 0.332 RESID 81 (L): C 177.355 177.355 176.880 0.475 RESID 81 (L): CA 54.409 54.409 54.943 -0.534 RESID 81 (L): CB 41.453 41.453 42.153 -0.700 RESID 81 (L): H 8.145 8.145 7.722 0.423 RESID 82 (G): N 127.998 127.998 108.014 19.984 RESID 82 (G): C 175.024 175.024 173.670 1.354 RESID 82 (G): CA 47.639 47.639 46.003 1.636 RESID 82 (G): H 7.218 7.218 7.334 -0.116 RESID 83 (A): N 126.068 126.068 121.453 4.615 RESID 83 (A): HA 4.501 4.501 4.731 -0.230 RESID 83 (A): C 177.567 177.567 175.750 1.817 RESID 83 (A): CA 52.104 52.104 50.949 1.155 RESID 83 (A): CB 20.574 20.574 22.008 -1.434 RESID 83 (A): H 8.202 8.202 7.605 0.597 RESID 84 (E): N 118.661 118.661 121.240 -2.579 RESID 84 (E): HA 4.252 4.252 4.791 -0.539 RESID 84 (E): C 175.915 175.915 175.297 0.618 RESID 84 (E): CA 58.671 58.671 55.514 3.157 RESID 84 (E): CB 30.666 30.666 31.337 -0.670 RESID 84 (E): H 9.004 9.004 9.034 -0.030 RESID 85 (E): N 111.162 111.162 116.175 -5.013 RESID 85 (E): HA 3.881 3.881 4.398 -0.517 RESID 85 (E): C 173.815 173.815 174.437 -0.622 RESID 85 (E): CA 53.657 53.657 56.020 -2.363 RESID 85 (E): CB 32.364 32.364 30.234 2.130 RESID 85 (E): H 7.318 7.318 8.324 -1.006 RESID 86 (C): N 122.106 122.106 121.606 0.500 RESID 86 (C): HA 4.078 4.078 4.901 -0.823 RESID 86 (C): C 177.088 177.088 175.782 1.306 RESID 86 (C): CA 59.470 59.470 57.521 1.949 RESID 86 (C): CB 29.441 29.441 25.634 3.807 RESID 86 (C): H 8.035 8.035 8.772 -0.737 RESID 87 (F): N 129.406 129.406 128.228 1.178 RESID 87 (F): HA 4.492 4.492 4.151 0.341 RESID 87 (F): C 176.921 176.921 176.221 0.700 RESID 87 (F): CA 59.597 59.597 60.568 -0.971 RESID 87 (F): CB 38.939 38.939 39.216 -0.277 RESID 87 (F): H 8.292 8.292 8.717 -0.425 RESID 88 (S): N 118.356 118.356 116.798 1.558 RESID 88 (S): HA 4.131 4.131 4.156 -0.025 RESID 88 (S): C 174.940 174.940 176.351 -1.411 RESID 88 (S): CA 60.832 60.832 61.557 -0.725 RESID 88 (S): CB 62.143 62.143 62.716 -0.573 RESID 88 (S): H 8.436 8.436 8.437 -0.001 RESID 89 (C): N 125.476 125.476 119.431 6.045 RESID 89 (C): HA 4.113 4.113 4.528 -0.415 RESID 89 (C): C 174.660 174.660 176.217 -1.557 RESID 89 (C): CA 63.763 63.763 61.217 2.546 RESID 89 (C): CB 30.435 30.435 26.295 4.140 RESID 89 (C): H 7.699 7.699 8.231 -0.532 RESID 90 (D): N 119.756 119.756 119.667 0.089 RESID 90 (D): HA 4.517 4.517 4.409 0.108 RESID 90 (D): C 175.429 175.429 175.755 -0.326 RESID 90 (D): CA 54.042 54.042 53.102 0.940 RESID 90 (D): CB 42.007 42.007 40.458 1.549 RESID 90 (D): H 7.569 7.569 7.514 0.055 RESID 91 (F): N 120.531 120.531 117.950 2.581 RESID 91 (F): HA 4.629 4.629 4.487 0.142 RESID 91 (F): C 174.893 174.893 175.628 -0.735 RESID 91 (F): CA 57.260 57.260 56.762 0.498 RESID 91 (F): CB 39.545 39.545 39.346 0.199 RESID 91 (F): H 7.910 7.910 7.616 0.294 N HA C CA CB H RESID 18 (A): -6.982 ----- ----- 0.247 -0.096 -0.707 RESID 19 (V): ----- ----- 0.727 0.380 -0.471 ----- RESID 20 (Y): -2.283 -0.116 1.801 0.885 -0.812 -0.182 RESID 21 (I): 3.174 -0.504 -1.139 4.078 0.642 -0.475 RESID 22 (A): -0.122 -0.244 0.207 -0.135 0.165 0.053 RESID 23 (I): 4.146 0.586 3.237 -0.636 0.715 -0.087 RESID 24 (E): 5.523 -0.414 1.105 -4.420 -0.252 0.333 RESID 25 (A): -3.625 -0.006 0.661 -0.814 0.634 0.500 RESID 26 (G): 27.897 ----- -2.061 -0.254 ----- 0.763 RESID 27 (T): 0.236 0.397 1.993 -0.536 -17.808 -0.027 RESID 28 (L): 4.622 0.440 -0.370 -1.202 2.725 -0.888 RESID 29 (A): 1.505 -0.234 -0.927 0.265 1.292 0.881 RESID 30 (E): 2.094 0.460 1.609 -1.056 1.637 0.203 RESID 31 (C): 7.375 -0.162 -1.417 1.017 1.103 -0.202 RESID 32 (E): 1.000 -0.124 1.009 0.229 0.958 -0.191 RESID 33 (V): 7.950 -0.351 1.819 2.151 0.705 1.037 RESID 34 (H): 5.477 -0.275 -0.849 2.808 -0.965 1.099 RESID 35 (E): -4.013 -0.233 1.325 0.683 0.091 -1.153 RESID 36 (G): 1.448 ----- -1.210 -0.202 ----- 1.846 RESID 37 (T): -1.019 -0.060 -1.172 -0.465 -1.215 0.044 RESID 38 (Y): 1.219 0.931 0.585 -1.477 -0.585 -0.051 RESID 39 (F): -0.027 0.100 0.925 -1.960 -1.689 -0.364 RESID 40 (S): -4.134 -0.229 -0.999 3.888 -1.637 0.915 RESID 41 (D): -1.756 0.352 0.431 -1.713 -1.289 0.133 RESID 42 (S): -5.211 -0.019 1.560 0.585 -0.712 0.417 RESID 43 (G): 15.794 ----- -0.832 0.834 ----- -0.820 RESID 44 (D): -1.571 -0.198 0.833 -0.190 -1.999 0.765 RESID 45 (I): 8.916 -0.171 -0.453 1.478 -0.550 0.264 RESID 46 (S): 2.934 0.141 0.608 0.467 -0.379 -0.106 RESID 47 (E): 0.109 -0.042 1.560 0.291 0.140 -0.989 RESID 48 (A): 1.341 -0.258 -0.829 0.024 -0.923 -0.655 RESID 49 (E): -1.747 -0.431 -0.796 1.204 -0.160 0.389 RESID 50 (E): -3.633 -0.194 0.597 0.471 -0.824 0.274 RESID 51 (L): 0.692 0.338 -0.929 -0.657 -0.845 -0.722 RESID 52 (A): -0.373 -0.390 -1.093 0.858 -0.218 -0.134 RESID 53 (R): -4.593 -0.590 0.555 0.678 -0.824 -0.448 RESID 54 (E): 3.501 0.073 0.364 0.519 0.637 -0.123 RESID 55 (K): -1.169 -0.160 -0.057 0.427 0.494 0.727 RESID 56 (F): 3.179 -0.622 ----- ----- ----- -0.217 RESID 57 (E): 1.881 0.463 0.274 1.813 0.963 0.948 RESID 58 (K): -1.240 -0.051 0.019 1.257 -0.429 -0.347 RESID 59 (G): 21.770 ----- 2.455 1.232 ----- 0.400 RESID 60 (E): -2.397 -0.214 0.531 0.178 -1.646 -0.414 RESID 61 (V): 0.994 0.042 1.174 -0.044 -0.837 -0.493 RESID 62 (S): 9.471 -0.064 2.315 1.190 1.303 2.963 RESID 63 (N): -1.960 -0.161 -3.084 2.136 0.656 2.003 RESID 64 (F): -6.599 0.846 -0.948 -3.216 4.852 -1.353 RESID 65 (D): ----- 1.357 -1.138 -1.912 0.927 ----- RESID 66 (D): 0.418 -0.060 -0.391 -0.498 2.026 -0.615 RESID 67 (V): 6.490 -0.861 -1.479 -2.251 -1.482 -0.112 RESID 68 (E): -1.680 0.152 1.872 -1.807 -1.346 -0.831 RESID 69 (E): 1.527 -0.166 0.485 0.035 -0.139 -0.247 RESID 70 (L): -0.674 -1.021 -2.108 -0.543 -1.190 -0.756 RESID 71 (V): 3.456 -0.603 -0.530 1.878 0.556 -0.156 RESID 72 (K): -2.741 -0.126 0.918 0.504 0.717 -0.168 RESID 73 (K): 1.254 0.093 -1.572 -1.167 0.194 -0.167 RESID 74 (V): -1.489 -0.355 -0.429 0.922 ----- 0.439 RESID 75 (V): -0.513 -0.284 0.292 1.180 -2.394 0.173 RESID 76 (A): -2.223 0.184 2.324 0.038 0.305 -0.208 RESID 77 (V): -3.955 0.512 0.339 -0.689 -0.889 0.706 RESID 78 (C): 1.348 0.119 -0.203 0.838 0.235 -0.789 RESID 79 (E): -0.749 -0.082 0.261 -0.108 0.603 -0.109 RESID 80 (E): 0.412 -0.527 -0.668 0.481 1.005 0.141 RESID 81 (L): -0.606 0.332 0.475 -0.534 -0.700 0.423 RESID 82 (G): 19.984 ----- 1.354 1.636 ----- -0.116 RESID 83 (A): 4.615 -0.230 1.817 1.155 -1.434 0.597 RESID 84 (E): -2.579 -0.539 0.618 3.157 -0.670 -0.030 RESID 85 (E): -5.013 -0.517 -0.622 -2.363 2.130 -1.006 RESID 86 (C): 0.500 -0.823 1.306 1.949 3.807 -0.737 RESID 87 (F): 1.178 0.341 0.700 -0.971 -0.277 -0.425 RESID 88 (S): 1.558 -0.025 -1.411 -0.725 -0.573 -0.001 RESID 89 (C): 6.045 -0.415 -1.557 2.546 4.140 -0.532 RESID 90 (D): 0.089 0.108 -0.326 0.940 1.549 0.055 RESID 91 (F): 2.581 0.142 -0.735 0.498 0.199 0.294 DATA CS_STAT_INFO N RMS: 6.201 ppm Count: 72 Average Difference: -1.653 +/- 6.019 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 77 Average Difference: 0.045 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 1.268 ppm Count: 73 Average Difference: -0.176 +/- 1.264 ppm DATA CS_STAT_INFO CA RMS: 1.498 ppm Count: 73 Average Difference: -0.239 +/- 1.489 ppm DATA CS_STAT_INFO CB RMS: 2.574 ppm Count: 67 Average Difference: 0.152 +/- 2.589 ppm DATA CS_STAT_INFO HN RMS: 0.726 ppm Count: 72 Average Difference: -0.023 +/- 0.731 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 17 (E): C 178.498 178.498 177.495 1.003 RESID 18 (A): N 117.689 117.689 124.209 -6.520 RESID 18 (A): CA 55.374 55.374 55.218 0.156 RESID 18 (A): CB 18.425 18.425 17.932 0.493 RESID 18 (A): H 8.085 8.085 8.237 -0.152 RESID 19 (V): C 177.450 177.450 177.373 0.077 RESID 19 (V): CA 66.812 66.812 65.963 0.849 RESID 19 (V): CB 31.269 31.269 30.640 0.629 RESID 20 (Y): N 116.865 116.865 120.624 -3.759 RESID 20 (Y): HA 4.125 4.125 4.176 -0.051 RESID 20 (Y): C 179.914 179.914 178.822 1.092 RESID 20 (Y): CA 62.330 62.330 59.946 2.384 RESID 20 (Y): CB 37.182 37.182 37.526 -0.344 RESID 20 (Y): H 8.138 8.138 7.887 0.251 RESID 21 (I): N 122.973 122.973 119.396 3.577 RESID 21 (I): HA 3.658 3.658 3.638 0.020 RESID 21 (I): C 176.306 176.306 178.227 -1.921 RESID 21 (I): CA 66.099 66.099 63.824 2.275 RESID 21 (I): CB 37.886 37.886 36.954 0.932 RESID 21 (I): H 8.112 8.112 8.414 -0.302 RESID 22 (A): N 122.302 122.302 123.234 -0.932 RESID 22 (A): HA 3.847 3.847 4.262 -0.415 RESID 22 (A): C 179.987 179.987 180.182 -0.195 RESID 22 (A): CA 55.184 55.184 55.434 -0.250 RESID 22 (A): CB 18.934 18.934 18.685 0.249 RESID 22 (A): H 7.839 7.839 8.111 -0.272 RESID 23 (I): N 119.408 119.408 117.630 1.778 RESID 23 (I): HA 4.370 4.370 3.928 0.442 RESID 23 (I): C 180.184 180.184 177.039 3.145 RESID 23 (I): CA 63.705 63.705 63.102 0.603 RESID 23 (I): CB 38.342 38.342 37.000 1.342 RESID 23 (I): H 8.328 8.328 8.669 -0.341 RESID 24 (E): N 125.684 125.684 121.731 3.953 RESID 24 (E): HA 3.888 3.888 4.224 -0.336 RESID 24 (E): C 178.861 178.861 177.963 0.898 RESID 24 (E): CA 52.588 52.588 57.781 -5.193 RESID 24 (E): CB 29.086 29.086 29.293 -0.207 RESID 24 (E): H 8.344 8.344 8.188 0.156 RESID 25 (A): N 117.589 117.589 121.100 -3.511 RESID 25 (A): HA 4.192 4.192 4.118 0.074 RESID 25 (A): C 177.866 177.866 177.934 -0.068 RESID 25 (A): CA 52.460 52.460 53.563 -1.103 RESID 25 (A): CB 19.331 19.331 19.070 0.261 RESID 25 (A): H 8.228 8.228 8.020 0.208 RESID 26 (G): N 129.923 129.923 103.734 26.189 RESID 26 (G): C 173.535 173.535 174.076 -0.541 RESID 26 (G): CA 44.787 44.787 44.611 0.176 RESID 26 (G): H 8.189 8.189 7.729 0.460 RESID 27 (T): N 119.446 119.446 116.125 3.321 RESID 27 (T): HA 4.445 4.445 4.440 0.005 RESID 27 (T): C 176.521 176.521 174.558 1.963 RESID 27 (T): CA 66.568 66.568 64.517 2.051 RESID 27 (T): CB 51.731 51.731 70.146 -18.415 RESID 27 (T): H 7.919 7.919 7.654 0.265 RESID 28 (L): N 119.632 119.632 117.118 2.514 RESID 28 (L): HA 5.013 5.013 4.587 0.426 RESID 28 (L): C 173.798 173.798 174.204 -0.406 RESID 28 (L): CA 52.000 52.000 53.206 -1.206 RESID 28 (L): CB 46.821 46.821 43.943 2.878 RESID 28 (L): H 7.026 7.026 7.223 -0.197 RESID 29 (A): N 121.053 121.053 119.058 1.995 RESID 29 (A): HA 4.392 4.392 4.545 -0.153 RESID 29 (A): C 173.471 173.471 174.163 -0.692 RESID 29 (A): CA 50.683 50.683 49.965 0.718 RESID 29 (A): CB 22.970 22.970 21.502 1.468 RESID 29 (A): H 8.856 8.856 7.889 0.967 RESID 30 (E): N 119.234 119.234 118.454 0.780 RESID 30 (E): HA 4.799 4.799 4.469 0.330 RESID 30 (E): C 176.292 176.292 174.684 1.608 RESID 30 (E): CA 53.461 53.461 54.534 -1.073 RESID 30 (E): CB 33.135 33.135 31.819 1.316 RESID 30 (E): H 8.244 8.244 8.244 -0.000 RESID 31 (C): N 129.774 129.774 122.165 7.609 RESID 31 (C): HA 4.312 4.312 4.444 -0.132 RESID 31 (C): C 175.519 175.519 176.835 -1.316 RESID 31 (C): CA 61.544 61.544 60.069 1.475 RESID 31 (C): CB 28.588 28.588 27.241 1.347 RESID 31 (C): H 8.586 8.586 8.773 -0.187 RESID 32 (E): N 126.867 126.867 128.320 -1.453 RESID 32 (E): HA 4.089 4.089 4.168 -0.079 RESID 32 (E): C 177.061 177.061 176.429 0.632 RESID 32 (E): CA 58.728 58.728 58.628 0.100 RESID 32 (E): CB 30.433 30.433 29.730 0.703 RESID 32 (E): H 8.756 8.756 9.010 -0.254 RESID 33 (V): N 122.528 122.528 115.667 6.861 RESID 33 (V): HA 3.818 3.818 4.164 -0.346 RESID 33 (V): C 176.434 176.434 174.567 1.867 RESID 33 (V): CA 64.132 64.132 61.814 2.318 RESID 33 (V): CB 33.744 33.744 33.257 0.487 RESID 33 (V): H 8.935 8.935 7.882 1.053 RESID 34 (H): N 126.015 126.015 120.871 5.144 RESID 34 (H): HA 4.575 4.575 4.842 -0.267 RESID 34 (H): C 173.077 173.077 173.562 -0.485 RESID 34 (H): CA 56.635 56.635 53.778 2.857 RESID 34 (H): CB 28.789 28.789 29.848 -1.059 RESID 34 (H): H 8.834 8.834 7.799 1.035 RESID 35 (E): N 122.059 122.059 123.550 -1.491 RESID 35 (E): HA 4.097 4.097 4.140 -0.043 RESID 35 (E): C 178.839 178.839 177.307 1.532 RESID 35 (E): CA 58.068 58.068 57.361 0.707 RESID 35 (E): CB 29.733 29.733 29.431 0.302 RESID 35 (E): H 7.643 7.643 8.792 -1.149 RESID 36 (G): N 114.969 114.969 113.596 1.373 RESID 36 (G): C 173.165 173.165 174.099 -0.934 RESID 36 (G): CA 44.986 44.986 44.862 0.124 RESID 36 (G): H 10.615 10.615 8.689 1.926 RESID 37 (T): N 116.476 116.476 114.814 1.662 RESID 37 (T): HA 4.466 4.466 4.504 -0.038 RESID 37 (T): C 172.121 172.121 173.260 -1.139 RESID 37 (T): CA 62.490 62.490 61.964 0.526 RESID 37 (T): CB 68.752 68.752 70.295 -1.543 RESID 37 (T): H 7.669 7.669 7.472 0.197 RESID 38 (Y): N 124.951 124.951 123.799 1.152 RESID 38 (Y): HA 5.635 5.635 4.692 0.943 RESID 38 (Y): C 174.538 174.538 173.945 0.593 RESID 38 (Y): CA 56.001 56.001 57.540 -1.539 RESID 38 (Y): CB 42.611 42.611 43.348 -0.737 RESID 38 (Y): H 8.622 8.622 8.471 0.151 RESID 39 (F): N 115.194 115.194 115.643 -0.449 RESID 39 (F): HA 5.084 5.084 5.064 0.020 RESID 39 (F): C 173.379 173.379 172.574 0.805 RESID 39 (F): CA 55.938 55.938 57.984 -2.046 RESID 39 (F): CB 39.220 39.220 39.973 -0.753 RESID 39 (F): H 8.483 8.483 8.896 -0.413 RESID 40 (S): N 114.429 114.429 118.673 -4.244 RESID 40 (S): HA 4.341 4.341 4.563 -0.222 RESID 40 (S): C 173.355 173.355 174.628 -1.273 RESID 40 (S): CA 60.726 60.726 56.701 4.025 RESID 40 (S): CB 63.544 63.544 64.886 -1.343 RESID 40 (S): H 9.519 9.519 8.521 0.998 RESID 41 (D): N 125.551 125.551 124.046 1.505 RESID 41 (D): HA 4.913 4.913 4.525 0.388 RESID 41 (D): C 176.230 176.230 176.101 0.129 RESID 41 (D): CA 53.739 53.739 55.590 -1.851 RESID 41 (D): CB 39.725 39.725 41.043 -1.318 RESID 41 (D): H 8.431 8.431 8.764 -0.333 RESID 42 (S): N 114.674 114.674 120.955 -6.281 RESID 42 (S): HA 4.370 4.370 4.376 -0.006 RESID 42 (S): C 177.229 177.229 175.730 1.499 RESID 42 (S): CA 59.770 59.770 59.332 0.438 RESID 42 (S): CB 62.951 62.951 63.779 -0.828 RESID 42 (S): H 9.001 9.001 8.435 0.566 RESID 43 (G): N 130.573 130.573 114.305 16.268 RESID 43 (G): C 172.823 172.823 173.903 -1.080 RESID 43 (G): CA 45.829 45.829 45.023 0.806 RESID 43 (G): H 8.261 8.261 8.953 -0.692 RESID 44 (D): N 120.029 120.029 121.195 -1.166 RESID 44 (D): HA 4.741 4.741 4.958 -0.217 RESID 44 (D): C 176.327 176.327 175.326 1.001 RESID 44 (D): CA 53.309 53.309 53.492 -0.183 RESID 44 (D): CB 40.067 40.067 41.791 -1.724 RESID 44 (D): H 8.583 8.583 7.754 0.829 RESID 45 (I): N 129.584 129.584 120.881 8.703 RESID 45 (I): HA 3.691 3.691 3.867 -0.176 RESID 45 (I): C 177.352 177.352 177.559 -0.207 RESID 45 (I): CA 64.967 64.967 63.831 1.136 RESID 45 (I): CB 37.813 37.813 38.258 -0.445 RESID 45 (I): H 8.589 8.589 8.272 0.317 RESID 46 (S): N 117.808 117.808 116.099 1.709 RESID 46 (S): HA 4.338 4.338 4.248 0.090 RESID 46 (S): C 177.116 177.116 176.246 0.870 RESID 46 (S): CA 61.744 61.744 60.736 1.008 RESID 46 (S): CB 62.502 62.502 62.439 0.063 RESID 46 (S): H 8.275 8.275 8.411 -0.136 RESID 47 (E): N 121.839 121.839 123.830 -1.991 RESID 47 (E): HA 4.042 4.042 4.096 -0.054 RESID 47 (E): C 178.981 178.981 177.373 1.608 RESID 47 (E): CA 59.418 59.418 59.097 0.321 RESID 47 (E): CB 29.258 29.258 29.128 0.130 RESID 47 (E): H 7.372 7.372 8.440 -1.068 RESID 48 (A): N 122.935 122.935 120.910 2.025 RESID 48 (A): HA 3.861 3.861 4.108 -0.247 RESID 48 (A): C 178.641 178.641 179.278 -0.637 RESID 48 (A): CA 55.325 55.325 54.846 0.479 RESID 48 (A): CB 17.392 17.392 18.492 -1.101 RESID 48 (A): H 6.925 6.925 7.645 -0.720 RESID 49 (E): N 118.249 118.249 119.642 -1.393 RESID 49 (E): HA 3.613 3.613 4.059 -0.446 RESID 49 (E): C 177.879 177.879 178.386 -0.507 RESID 49 (E): CA 60.322 60.322 59.178 1.144 RESID 49 (E): CB 28.868 28.868 29.395 -0.527 RESID 49 (E): H 8.288 8.288 8.099 0.189 RESID 50 (E): N 117.450 117.450 121.327 -3.877 RESID 50 (E): HA 3.922 3.922 4.032 -0.110 RESID 50 (E): C 179.532 179.532 178.938 0.594 RESID 50 (E): CA 59.753 59.753 59.556 0.197 RESID 50 (E): CB 29.028 29.028 29.509 -0.481 RESID 50 (E): H 8.108 8.108 8.305 -0.197 RESID 51 (L): N 120.169 120.169 118.778 1.391 RESID 51 (L): HA 4.307 4.307 4.346 -0.039 RESID 51 (L): C 178.285 178.285 178.589 -0.304 RESID 51 (L): CA 57.438 57.438 57.558 -0.120 RESID 51 (L): CB 40.766 40.766 40.793 -0.027 RESID 51 (L): H 7.835 7.835 8.445 -0.610 RESID 52 (A): N 121.167 121.167 124.424 -3.257 RESID 52 (A): HA 3.795 3.795 4.140 -0.345 RESID 52 (A): C 178.611 178.611 179.652 -1.041 RESID 52 (A): CA 55.647 55.647 55.071 0.576 RESID 52 (A): CB 18.176 18.176 18.750 -0.574 RESID 52 (A): H 8.286 8.286 7.980 0.306 RESID 53 (R): N 115.092 115.092 118.934 -3.842 RESID 53 (R): HA 3.727 3.727 4.063 -0.336 RESID 53 (R): C 179.136 179.136 178.375 0.761 RESID 53 (R): CA 60.608 60.608 59.278 1.330 RESID 53 (R): CB 29.520 29.520 30.063 -0.543 RESID 53 (R): H 7.957 7.957 8.591 -0.634 RESID 54 (E): N 122.263 122.263 121.171 1.092 RESID 54 (E): HA 4.064 4.064 4.288 -0.224 RESID 54 (E): C 179.159 179.159 178.951 0.208 RESID 54 (E): CA 59.418 59.418 58.940 0.478 RESID 54 (E): CB 29.888 29.888 29.135 0.753 RESID 54 (E): H 8.089 8.089 8.273 -0.184 RESID 55 (K): N 118.511 118.511 118.706 -0.195 RESID 55 (K): HA 3.810 3.810 4.038 -0.228 RESID 55 (K): C 179.078 179.078 179.879 -0.801 RESID 55 (K): CA 59.810 59.810 58.964 0.846 RESID 55 (K): CB 32.743 32.743 32.125 0.618 RESID 55 (K): H 9.118 9.118 8.242 0.876 RESID 56 (F): N 119.918 119.918 120.671 -0.753 RESID 56 (F): HA 3.862 3.862 4.274 -0.412 RESID 56 (F): H 8.456 8.456 8.627 -0.171 RESID 57 (E): N 121.819 121.819 120.459 1.360 RESID 57 (E): HA 4.128 4.128 4.370 -0.242 RESID 57 (E): C 177.889 177.889 177.847 0.042 RESID 57 (E): CA 59.238 59.238 58.136 1.101 RESID 57 (E): CB 29.483 29.483 29.338 0.145 RESID 57 (E): H 8.153 8.153 8.350 -0.197 RESID 58 (K): N 115.784 115.784 117.569 -1.785 RESID 58 (K): HA 4.267 4.267 4.265 0.002 RESID 58 (K): C 176.710 176.710 176.913 -0.203 RESID 58 (K): CA 56.742 56.742 56.391 0.351 RESID 58 (K): CB 33.027 33.027 32.388 0.639 RESID 58 (K): H 7.684 7.684 7.826 -0.142 RESID 59 (G): N 130.075 130.075 107.243 22.832 RESID 59 (G): C 175.969 175.969 174.551 1.418 RESID 59 (G): CA 46.330 46.330 45.517 0.813 RESID 59 (G): H 7.644 7.644 7.635 0.009 RESID 60 (E): N 117.714 117.714 118.395 -0.681 RESID 60 (E): HA 4.339 4.339 4.866 -0.527 RESID 60 (E): C 175.359 175.359 176.248 -0.889 RESID 60 (E): CA 55.533 55.533 55.199 0.334 RESID 60 (E): CB 30.356 30.356 34.104 -3.748 RESID 60 (E): H 8.008 8.008 8.435 -0.427 RESID 61 (V): N 120.144 120.144 114.944 5.200 RESID 61 (V): HA 4.522 4.522 3.728 0.794 RESID 61 (V): C 176.175 176.175 175.573 0.602 RESID 61 (V): CA 61.267 61.267 63.532 -2.265 RESID 61 (V): CB 33.686 33.686 31.231 2.455 RESID 61 (V): H 7.745 7.745 8.719 -0.974 RESID 62 (S): N 126.283 126.283 115.921 10.362 RESID 62 (S): HA 4.644 4.644 3.788 0.856 RESID 62 (S): C 176.781 176.781 174.932 1.849 RESID 62 (S): CA 60.796 60.796 59.935 0.861 RESID 62 (S): CB 65.061 65.061 62.563 2.498 RESID 62 (S): H 11.396 11.396 8.565 2.831 RESID 63 (N): N 118.526 118.526 118.470 0.056 RESID 63 (N): HA 4.732 4.732 4.685 0.047 RESID 63 (N): C 172.632 172.632 174.793 -2.161 RESID 63 (N): CA 54.586 54.586 54.097 0.489 RESID 63 (N): CB 39.772 39.772 38.853 0.919 RESID 63 (N): H 10.333 10.333 7.725 2.608 RESID 64 (F): N 112.992 112.992 116.030 -3.038 RESID 64 (F): HA 4.866 4.866 4.244 0.622 RESID 64 (F): C 174.310 174.310 175.488 -1.178 RESID 64 (F): CA 56.626 56.626 58.986 -2.360 RESID 64 (F): CB 42.883 42.883 36.093 6.790 RESID 64 (F): H 6.971 6.971 7.758 -0.787 RESID 65 (D): HA 4.888 4.888 4.723 0.165 RESID 65 (D): C 175.049 175.049 176.913 -1.864 RESID 65 (D): CA 53.647 53.647 55.178 -1.531 RESID 65 (D): CB 41.367 41.367 41.833 -0.466 RESID 66 (D): N 119.568 119.568 119.188 0.380 RESID 66 (D): HA 4.861 4.861 4.829 0.032 RESID 66 (D): C 175.858 175.858 176.715 -0.857 RESID 66 (D): CA 52.663 52.663 53.958 -1.295 RESID 66 (D): CB 44.261 44.261 41.544 2.717 RESID 66 (D): H 7.413 7.413 8.384 -0.971 RESID 67 (V): N 127.826 127.826 122.187 5.639 RESID 67 (V): HA 2.982 2.982 3.696 -0.714 RESID 67 (V): C 175.173 175.173 176.671 -1.498 RESID 67 (V): CA 64.211 64.211 65.765 -1.554 RESID 67 (V): CB 30.848 30.848 31.954 -1.106 RESID 67 (V): H 8.298 8.298 7.928 0.370 RESID 68 (E): N 120.580 120.580 118.817 1.763 RESID 68 (E): HA 4.049 4.049 3.978 0.071 RESID 68 (E): C 180.052 180.052 179.101 0.951 RESID 68 (E): CA 57.858 57.858 60.128 -2.270 RESID 68 (E): CB 27.404 27.404 28.785 -1.381 RESID 68 (E): H 7.909 7.909 8.825 -0.916 RESID 69 (E): N 121.347 121.347 120.092 1.255 RESID 69 (E): HA 3.932 3.932 4.179 -0.247 RESID 69 (E): C 179.095 179.095 178.844 0.251 RESID 69 (E): CA 58.987 58.987 58.717 0.270 RESID 69 (E): CB 29.520 29.520 29.116 0.405 RESID 69 (E): H 7.669 7.669 8.405 -0.736 RESID 70 (L): N 120.330 120.330 120.497 -0.167 RESID 70 (L): HA 2.945 2.945 4.046 -1.101 RESID 70 (L): C 177.014 177.014 179.057 -2.043 RESID 70 (L): CA 57.479 57.479 58.331 -0.852 RESID 70 (L): CB 40.244 40.244 41.393 -1.149 RESID 70 (L): H 7.184 7.184 8.291 -1.107 RESID 71 (V): N 118.625 118.625 116.663 1.962 RESID 71 (V): HA 3.070 3.070 3.713 -0.643 RESID 71 (V): C 177.049 177.049 177.883 -0.834 RESID 71 (V): CA 67.888 67.888 65.544 2.344 RESID 71 (V): CB 31.395 31.395 30.426 0.969 RESID 71 (V): H 8.262 8.262 8.557 -0.295 RESID 72 (K): N 116.770 116.770 120.490 -3.720 RESID 72 (K): HA 3.837 3.837 4.030 -0.193 RESID 72 (K): C 179.439 179.439 178.453 0.986 RESID 72 (K): CA 59.954 59.954 59.288 0.666 RESID 72 (K): CB 32.619 32.619 31.893 0.726 RESID 72 (K): H 7.791 7.791 7.994 -0.203 RESID 73 (K): N 121.221 121.221 118.969 2.252 RESID 73 (K): HA 4.216 4.216 4.006 0.210 RESID 73 (K): C 177.539 177.539 179.077 -1.538 RESID 73 (K): CA 57.324 57.324 59.204 -1.880 RESID 73 (K): CB 31.906 31.906 32.031 -0.125 RESID 73 (K): H 7.796 7.796 8.093 -0.297 RESID 74 (V): N 119.691 119.691 120.879 -1.188 RESID 74 (V): HA 3.415 3.415 3.658 -0.243 RESID 74 (V): C 177.638 177.638 177.683 -0.045 RESID 74 (V): CA 66.863 66.863 66.815 0.048 RESID 74 (V): H 8.445 8.445 8.281 0.164 RESID 75 (V): N 120.095 120.095 120.355 -0.260 RESID 75 (V): HA 3.352 3.352 3.561 -0.209 RESID 75 (V): C 177.621 177.621 177.888 -0.267 RESID 75 (V): CA 67.759 67.759 66.709 1.050 RESID 75 (V): CB 29.156 29.156 31.572 -2.416 RESID 75 (V): H 8.521 8.521 8.499 0.022 RESID 76 (A): N 120.276 120.276 121.646 -1.370 RESID 76 (A): HA 4.191 4.191 4.076 0.115 RESID 76 (A): C 181.968 181.968 179.416 2.552 RESID 76 (A): CA 55.481 55.481 55.616 -0.135 RESID 76 (A): CB 18.395 18.395 18.146 0.249 RESID 76 (A): H 7.839 7.839 8.422 -0.583 RESID 77 (V): N 114.746 114.746 119.197 -4.451 RESID 77 (V): HA 4.018 4.018 3.571 0.447 RESID 77 (V): C 178.133 178.133 177.715 0.418 RESID 77 (V): CA 65.530 65.530 66.937 -1.407 RESID 77 (V): CB 30.943 30.943 31.723 -0.780 RESID 77 (V): H 8.662 8.662 7.521 1.141 RESID 78 (C): N 119.096 119.096 118.323 0.773 RESID 78 (C): HA 3.991 3.991 3.965 0.026 RESID 78 (C): C 177.621 177.621 177.150 0.471 RESID 78 (C): CA 64.776 64.776 62.863 1.913 RESID 78 (C): CB 27.340 27.340 26.175 1.165 RESID 78 (C): H 7.740 7.740 8.634 -0.894 RESID 79 (E): N 118.797 118.797 120.346 -1.549 RESID 79 (E): HA 4.036 4.036 4.093 -0.057 RESID 79 (E): C 179.135 179.135 178.724 0.411 RESID 79 (E): CA 58.900 58.900 58.742 0.158 RESID 79 (E): CB 29.710 29.710 28.857 0.853 RESID 79 (E): H 8.106 8.106 8.566 -0.460 RESID 80 (E): N 119.483 119.483 119.770 -0.287 RESID 80 (E): HA 3.621 3.621 4.146 -0.525 RESID 80 (E): C 177.433 177.433 177.854 -0.421 RESID 80 (E): CA 58.711 58.711 58.388 0.323 RESID 80 (E): CB 30.658 30.658 29.670 0.988 RESID 80 (E): H 8.167 8.167 8.200 -0.033 RESID 81 (L): N 117.475 117.475 117.693 -0.218 RESID 81 (L): HA 4.652 4.652 4.304 0.348 RESID 81 (L): C 177.355 177.355 176.868 0.487 RESID 81 (L): CA 54.409 54.409 54.730 -0.321 RESID 81 (L): CB 41.453 41.453 42.851 -1.398 RESID 81 (L): H 8.145 8.145 7.648 0.497 RESID 82 (G): N 127.998 127.998 107.565 20.433 RESID 82 (G): C 175.024 175.024 173.700 1.324 RESID 82 (G): CA 47.639 47.639 45.805 1.834 RESID 82 (G): H 7.218 7.218 7.381 -0.163 RESID 83 (A): N 126.068 126.068 121.634 4.434 RESID 83 (A): HA 4.501 4.501 4.618 -0.117 RESID 83 (A): C 177.567 177.567 175.723 1.844 RESID 83 (A): CA 52.104 52.104 51.406 0.698 RESID 83 (A): CB 20.574 20.574 21.896 -1.322 RESID 83 (A): H 8.202 8.202 7.435 0.767 RESID 84 (E): N 118.661 118.661 122.386 -3.725 RESID 84 (E): HA 4.252 4.252 4.763 -0.511 RESID 84 (E): C 175.915 175.915 175.806 0.109 RESID 84 (E): CA 58.671 58.671 56.143 2.528 RESID 84 (E): CB 30.666 30.666 31.308 -0.642 RESID 84 (E): H 9.004 9.004 9.043 -0.039 RESID 85 (E): N 111.162 111.162 116.941 -5.779 RESID 85 (E): HA 3.881 3.881 4.361 -0.480 RESID 85 (E): C 173.815 173.815 174.286 -0.471 RESID 85 (E): CA 53.657 53.657 56.360 -2.703 RESID 85 (E): CB 32.364 32.364 33.343 -0.979 RESID 85 (E): H 7.318 7.318 8.243 -0.925 RESID 86 (C): N 122.106 122.106 123.357 -1.251 RESID 86 (C): HA 4.078 4.078 4.798 -0.720 RESID 86 (C): C 177.088 177.088 175.756 1.332 RESID 86 (C): CA 59.470 59.470 57.633 1.837 RESID 86 (C): CB 29.441 29.441 24.889 4.552 RESID 86 (C): H 8.035 8.035 8.735 -0.700 RESID 87 (F): N 129.406 129.406 129.357 0.049 RESID 87 (F): HA 4.492 4.492 4.167 0.325 RESID 87 (F): C 176.921 176.921 176.295 0.626 RESID 87 (F): CA 59.597 59.597 59.392 0.205 RESID 87 (F): CB 38.939 38.939 39.001 -0.062 RESID 87 (F): H 8.292 8.292 8.830 -0.538 RESID 88 (S): N 118.356 118.356 116.088 2.268 RESID 88 (S): HA 4.131 4.131 4.115 0.016 RESID 88 (S): C 174.940 174.940 177.140 -2.200 RESID 88 (S): CA 60.832 60.832 61.091 -0.259 RESID 88 (S): CB 62.143 62.143 62.159 -0.016 RESID 88 (S): H 8.436 8.436 8.429 0.007 RESID 89 (C): N 125.476 125.476 120.182 5.294 RESID 89 (C): HA 4.113 4.113 4.420 -0.307 RESID 89 (C): C 174.660 174.660 176.143 -1.483 RESID 89 (C): CA 63.763 63.763 61.611 2.152 RESID 89 (C): CB 30.435 30.435 26.983 3.452 RESID 89 (C): H 7.699 7.699 7.944 -0.245 RESID 90 (D): N 119.756 119.756 117.793 1.963 RESID 90 (D): HA 4.517 4.517 4.699 -0.182 RESID 90 (D): C 175.429 175.429 175.254 0.175 RESID 90 (D): CA 54.042 54.042 53.398 0.645 RESID 90 (D): CB 42.007 42.007 41.073 0.934 RESID 90 (D): H 7.569 7.569 7.894 -0.325 RESID 91 (F): N 120.531 120.531 122.261 -1.730 RESID 91 (F): HA 4.629 4.629 4.252 0.377 RESID 91 (F): C 174.893 174.893 174.768 0.125 RESID 91 (F): CA 57.260 57.260 57.434 -0.174 RESID 91 (F): CB 39.545 39.545 38.722 0.823 RESID 91 (F): H 7.910 7.910 8.139 -0.229 N HA C CA CB H RESID 18 (A): -6.520 ----- ----- 0.156 0.493 -0.152 RESID 19 (V): ----- ----- 0.077 0.849 0.629 ----- RESID 20 (Y): -3.759 -0.051 1.092 2.384 -0.344 0.251 RESID 21 (I): 3.577 0.020 -1.921 2.275 0.932 -0.302 RESID 22 (A): -0.932 -0.415 -0.195 -0.250 0.249 -0.272 RESID 23 (I): 1.778 0.442 3.145 0.603 1.342 -0.341 RESID 24 (E): 3.953 -0.336 0.898 -5.193 -0.207 0.156 RESID 25 (A): -3.511 0.074 -0.068 -1.103 0.261 0.208 RESID 26 (G): 26.189 ----- -0.541 0.176 ----- 0.460 RESID 27 (T): 3.321 0.005 1.963 2.051 -18.415 0.265 RESID 28 (L): 2.514 0.426 -0.406 -1.206 2.878 -0.197 RESID 29 (A): 1.995 -0.153 -0.692 0.718 1.468 0.967 RESID 30 (E): 0.780 0.330 1.608 -1.073 1.316 -0.000 RESID 31 (C): 7.609 -0.132 -1.316 1.475 1.347 -0.187 RESID 32 (E): -1.453 -0.079 0.632 0.100 0.703 -0.254 RESID 33 (V): 6.861 -0.346 1.867 2.318 0.487 1.053 RESID 34 (H): 5.144 -0.267 -0.485 2.857 -1.059 1.035 RESID 35 (E): -1.491 -0.043 1.532 0.707 0.302 -1.149 RESID 36 (G): 1.373 ----- -0.934 0.124 ----- 1.926 RESID 37 (T): 1.662 -0.038 -1.139 0.526 -1.543 0.197 RESID 38 (Y): 1.152 0.943 0.593 -1.539 -0.737 0.151 RESID 39 (F): -0.449 0.020 0.805 -2.046 -0.753 -0.413 RESID 40 (S): -4.244 -0.222 -1.273 4.025 -1.343 0.998 RESID 41 (D): 1.505 0.388 0.129 -1.851 -1.318 -0.333 RESID 42 (S): -6.281 -0.006 1.499 0.438 -0.828 0.566 RESID 43 (G): 16.268 ----- -1.080 0.806 ----- -0.692 RESID 44 (D): -1.166 -0.217 1.001 -0.183 -1.724 0.829 RESID 45 (I): 8.703 -0.176 -0.207 1.136 -0.445 0.317 RESID 46 (S): 1.709 0.090 0.870 1.008 0.063 -0.136 RESID 47 (E): -1.991 -0.054 1.608 0.321 0.130 -1.068 RESID 48 (A): 2.025 -0.247 -0.637 0.479 -1.101 -0.720 RESID 49 (E): -1.393 -0.446 -0.507 1.144 -0.527 0.189 RESID 50 (E): -3.877 -0.110 0.594 0.197 -0.481 -0.197 RESID 51 (L): 1.391 -0.039 -0.304 -0.120 -0.027 -0.610 RESID 52 (A): -3.257 -0.345 -1.041 0.576 -0.574 0.306 RESID 53 (R): -3.842 -0.336 0.761 1.330 -0.543 -0.634 RESID 54 (E): 1.092 -0.224 0.208 0.478 0.753 -0.184 RESID 55 (K): -0.195 -0.228 -0.801 0.846 0.618 0.876 RESID 56 (F): -0.753 -0.412 ----- ----- ----- -0.171 RESID 57 (E): 1.360 -0.242 0.042 1.101 0.145 -0.197 RESID 58 (K): -1.785 0.002 -0.203 0.351 0.639 -0.142 RESID 59 (G): 22.832 ----- 1.418 0.813 ----- 0.009 RESID 60 (E): -0.681 -0.527 -0.889 0.334 -3.748 -0.427 RESID 61 (V): 5.200 0.794 0.602 -2.265 2.455 -0.974 RESID 62 (S): 10.362 0.856 1.849 0.861 2.498 2.831 RESID 63 (N): 0.056 0.047 -2.161 0.489 0.919 2.608 RESID 64 (F): -3.038 0.622 -1.178 -2.360 6.790 -0.787 RESID 65 (D): ----- 0.165 -1.864 -1.531 -0.466 ----- RESID 66 (D): 0.380 0.032 -0.857 -1.295 2.717 -0.971 RESID 67 (V): 5.639 -0.714 -1.498 -1.554 -1.106 0.370 RESID 68 (E): 1.763 0.071 0.951 -2.270 -1.381 -0.916 RESID 69 (E): 1.255 -0.247 0.251 0.270 0.405 -0.736 RESID 70 (L): -0.167 -1.101 -2.043 -0.852 -1.149 -1.107 RESID 71 (V): 1.962 -0.643 -0.834 2.344 0.969 -0.295 RESID 72 (K): -3.720 -0.193 0.986 0.666 0.726 -0.203 RESID 73 (K): 2.252 0.210 -1.538 -1.880 -0.125 -0.297 RESID 74 (V): -1.188 -0.243 -0.045 0.048 ----- 0.164 RESID 75 (V): -0.260 -0.209 -0.267 1.050 -2.416 0.022 RESID 76 (A): -1.370 0.115 2.552 -0.135 0.249 -0.583 RESID 77 (V): -4.451 0.447 0.418 -1.407 -0.780 1.141 RESID 78 (C): 0.773 0.026 0.471 1.913 1.165 -0.894 RESID 79 (E): -1.549 -0.057 0.411 0.158 0.853 -0.460 RESID 80 (E): -0.287 -0.525 -0.421 0.323 0.988 -0.033 RESID 81 (L): -0.218 0.348 0.487 -0.321 -1.398 0.497 RESID 82 (G): 20.433 ----- 1.324 1.834 ----- -0.163 RESID 83 (A): 4.434 -0.117 1.844 0.698 -1.322 0.767 RESID 84 (E): -3.725 -0.511 0.109 2.528 -0.642 -0.039 RESID 85 (E): -5.779 -0.480 -0.471 -2.703 -0.979 -0.925 RESID 86 (C): -1.251 -0.720 1.332 1.837 4.552 -0.700 RESID 87 (F): 0.049 0.325 0.626 0.205 -0.062 -0.538 RESID 88 (S): 2.268 0.016 -2.200 -0.259 -0.016 0.007 RESID 89 (C): 5.294 -0.307 -1.483 2.152 3.452 -0.245 RESID 90 (D): 1.963 -0.182 0.175 0.645 0.934 -0.325 RESID 91 (F): -1.730 0.377 0.125 -0.174 0.823 -0.229 DATA CS_STAT_INFO N RMS: 6.114 ppm Count: 72 Average Difference: -1.563 +/- 5.953 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 77 Average Difference: 0.047 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.163 ppm Count: 73 Average Difference: -0.087 +/- 1.168 ppm DATA CS_STAT_INFO CA RMS: 1.512 ppm Count: 73 Average Difference: -0.235 +/- 1.504 ppm DATA CS_STAT_INFO CB RMS: 2.756 ppm Count: 67 Average Difference: 0.034 +/- 2.777 ppm DATA CS_STAT_INFO HN RMS: 0.757 ppm Count: 72 Average Difference: 0.014 +/- 0.763 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 17 (E): C 178.498 178.498 176.266 2.232 RESID 18 (A): N 117.689 117.689 122.093 -4.404 RESID 18 (A): CA 55.374 55.374 54.829 0.545 RESID 18 (A): CB 18.425 18.425 18.730 -0.305 RESID 18 (A): H 8.085 8.085 8.591 -0.506 RESID 19 (V): C 177.450 177.450 177.453 -0.003 RESID 19 (V): CA 66.812 66.812 65.799 1.013 RESID 19 (V): CB 31.269 31.269 31.136 0.133 RESID 20 (Y): N 116.865 116.865 118.500 -1.635 RESID 20 (Y): HA 4.125 4.125 4.215 -0.090 RESID 20 (Y): C 179.914 179.914 178.710 1.204 RESID 20 (Y): CA 62.330 62.330 60.975 1.355 RESID 20 (Y): CB 37.182 37.182 37.654 -0.472 RESID 20 (Y): H 8.138 8.138 8.036 0.102 RESID 21 (I): N 122.973 122.973 119.127 3.846 RESID 21 (I): HA 3.658 3.658 3.686 -0.028 RESID 21 (I): C 176.306 176.306 177.370 -1.064 RESID 21 (I): CA 66.099 66.099 63.606 2.493 RESID 21 (I): CB 37.886 37.886 37.928 -0.042 RESID 21 (I): H 8.112 8.112 8.557 -0.445 RESID 22 (A): N 122.302 122.302 121.559 0.743 RESID 22 (A): HA 3.847 3.847 4.122 -0.275 RESID 22 (A): C 179.987 179.987 179.563 0.424 RESID 22 (A): CA 55.184 55.184 55.252 -0.068 RESID 22 (A): CB 18.934 18.934 18.483 0.452 RESID 22 (A): H 7.839 7.839 7.978 -0.139 RESID 23 (I): N 119.408 119.408 115.045 4.363 RESID 23 (I): HA 4.370 4.370 4.221 0.149 RESID 23 (I): C 180.184 180.184 175.581 4.603 RESID 23 (I): CA 63.705 63.705 62.386 1.319 RESID 23 (I): CB 38.342 38.342 38.826 -0.484 RESID 23 (I): H 8.328 8.328 7.969 0.359 RESID 24 (E): N 125.684 125.684 119.984 5.700 RESID 24 (E): HA 3.888 3.888 4.412 -0.524 RESID 24 (E): C 178.861 178.861 177.262 1.599 RESID 24 (E): CA 52.588 52.588 56.557 -3.969 RESID 24 (E): CB 29.086 29.086 29.478 -0.392 RESID 24 (E): H 8.344 8.344 8.556 -0.212 RESID 25 (A): N 117.589 117.589 121.245 -3.656 RESID 25 (A): HA 4.192 4.192 4.326 -0.134 RESID 25 (A): C 177.866 177.866 177.458 0.408 RESID 25 (A): CA 52.460 52.460 52.962 -0.502 RESID 25 (A): CB 19.331 19.331 19.165 0.166 RESID 25 (A): H 8.228 8.228 8.004 0.224 RESID 26 (G): N 129.923 129.923 104.552 25.371 RESID 26 (G): C 173.535 173.535 175.214 -1.679 RESID 26 (G): CA 44.787 44.787 45.218 -0.430 RESID 26 (G): H 8.189 8.189 7.530 0.659 RESID 27 (T): N 119.446 119.446 116.812 2.634 RESID 27 (T): HA 4.445 4.445 4.099 0.346 RESID 27 (T): C 176.521 176.521 173.835 2.686 RESID 27 (T): CA 66.568 66.568 65.917 0.651 RESID 27 (T): CB 51.731 51.731 69.246 -17.515 RESID 27 (T): H 7.919 7.919 8.235 -0.316 RESID 28 (L): N 119.632 119.632 118.568 1.064 RESID 28 (L): HA 5.013 5.013 4.335 0.678 RESID 28 (L): C 173.798 173.798 174.235 -0.437 RESID 28 (L): CA 52.000 52.000 53.675 -1.675 RESID 28 (L): CB 46.821 46.821 45.481 1.340 RESID 28 (L): H 7.026 7.026 7.598 -0.572 RESID 29 (A): N 121.053 121.053 125.457 -4.404 RESID 29 (A): HA 4.392 4.392 4.444 -0.052 RESID 29 (A): C 173.471 173.471 174.252 -0.781 RESID 29 (A): CA 50.683 50.683 50.292 0.391 RESID 29 (A): CB 22.970 22.970 21.454 1.516 RESID 29 (A): H 8.856 8.856 8.007 0.849 RESID 30 (E): N 119.234 119.234 119.009 0.225 RESID 30 (E): HA 4.799 4.799 4.454 0.345 RESID 30 (E): C 176.292 176.292 175.091 1.201 RESID 30 (E): CA 53.461 53.461 54.223 -0.762 RESID 30 (E): CB 33.135 33.135 30.904 2.231 RESID 30 (E): H 8.244 8.244 7.803 0.441 RESID 31 (C): N 129.774 129.774 122.853 6.921 RESID 31 (C): HA 4.312 4.312 4.476 -0.164 RESID 31 (C): C 175.519 175.519 177.110 -1.591 RESID 31 (C): CA 61.544 61.544 60.116 1.428 RESID 31 (C): CB 28.588 28.588 28.021 0.567 RESID 31 (C): H 8.586 8.586 8.599 -0.013 RESID 32 (E): N 126.867 126.867 126.832 0.035 RESID 32 (E): HA 4.089 4.089 4.375 -0.286 RESID 32 (E): C 177.061 177.061 176.196 0.865 RESID 32 (E): CA 58.728 58.728 58.782 -0.054 RESID 32 (E): CB 30.433 30.433 29.536 0.897 RESID 32 (E): H 8.756 8.756 8.902 -0.146 RESID 33 (V): N 122.528 122.528 117.001 5.527 RESID 33 (V): HA 3.818 3.818 4.136 -0.318 RESID 33 (V): C 176.434 176.434 174.718 1.716 RESID 33 (V): CA 64.132 64.132 61.645 2.487 RESID 33 (V): CB 33.744 33.744 33.052 0.692 RESID 33 (V): H 8.935 8.935 7.904 1.031 RESID 34 (H): N 126.015 126.015 121.166 4.849 RESID 34 (H): HA 4.575 4.575 4.848 -0.273 RESID 34 (H): C 173.077 173.077 173.950 -0.873 RESID 34 (H): CA 56.635 56.635 53.713 2.922 RESID 34 (H): CB 28.789 28.789 29.320 -0.531 RESID 34 (H): H 8.834 8.834 7.722 1.112 RESID 35 (E): N 122.059 122.059 124.749 -2.690 RESID 35 (E): HA 4.097 4.097 4.287 -0.190 RESID 35 (E): C 178.839 178.839 176.927 1.912 RESID 35 (E): CA 58.068 58.068 57.193 0.875 RESID 35 (E): CB 29.733 29.733 29.433 0.300 RESID 35 (E): H 7.643 7.643 8.752 -1.109 RESID 36 (G): N 114.969 114.969 113.832 1.137 RESID 36 (G): C 173.165 173.165 174.342 -1.177 RESID 36 (G): CA 44.986 44.986 45.009 -0.023 RESID 36 (G): H 10.615 10.615 8.884 1.731 RESID 37 (T): N 116.476 116.476 119.468 -2.992 RESID 37 (T): HA 4.466 4.466 4.597 -0.131 RESID 37 (T): C 172.121 172.121 173.046 -0.925 RESID 37 (T): CA 62.490 62.490 62.782 -0.292 RESID 37 (T): CB 68.752 68.752 69.104 -0.352 RESID 37 (T): H 7.669 7.669 7.741 -0.072 RESID 38 (Y): N 124.951 124.951 124.519 0.432 RESID 38 (Y): HA 5.635 5.635 4.639 0.996 RESID 38 (Y): C 174.538 174.538 174.013 0.525 RESID 38 (Y): CA 56.001 56.001 57.270 -1.269 RESID 38 (Y): CB 42.611 42.611 43.187 -0.576 RESID 38 (Y): H 8.622 8.622 8.573 0.049 RESID 39 (F): N 115.194 115.194 115.060 0.134 RESID 39 (F): HA 5.084 5.084 4.926 0.158 RESID 39 (F): C 173.379 173.379 172.517 0.862 RESID 39 (F): CA 55.938 55.938 57.808 -1.870 RESID 39 (F): CB 39.220 39.220 40.395 -1.175 RESID 39 (F): H 8.483 8.483 8.670 -0.187 RESID 40 (S): N 114.429 114.429 118.458 -4.029 RESID 40 (S): HA 4.341 4.341 4.483 -0.142 RESID 40 (S): C 173.355 173.355 174.414 -1.059 RESID 40 (S): CA 60.726 60.726 57.272 3.454 RESID 40 (S): CB 63.544 63.544 65.291 -1.747 RESID 40 (S): H 9.519 9.519 8.773 0.746 RESID 41 (D): N 125.551 125.551 123.016 2.535 RESID 41 (D): HA 4.913 4.913 4.515 0.398 RESID 41 (D): C 176.230 176.230 175.651 0.579 RESID 41 (D): CA 53.739 53.739 55.456 -1.717 RESID 41 (D): CB 39.725 39.725 40.683 -0.958 RESID 41 (D): H 8.431 8.431 8.226 0.205 RESID 42 (S): N 114.674 114.674 120.725 -6.051 RESID 42 (S): HA 4.370 4.370 4.401 -0.031 RESID 42 (S): C 177.229 177.229 175.657 1.572 RESID 42 (S): CA 59.770 59.770 59.935 -0.165 RESID 42 (S): CB 62.951 62.951 63.710 -0.759 RESID 42 (S): H 9.001 9.001 8.142 0.859 RESID 43 (G): N 130.573 130.573 115.744 14.829 RESID 43 (G): C 172.823 172.823 173.891 -1.068 RESID 43 (G): CA 45.829 45.829 44.893 0.936 RESID 43 (G): H 8.261 8.261 8.786 -0.525 RESID 44 (D): N 120.029 120.029 120.723 -0.694 RESID 44 (D): HA 4.741 4.741 4.918 -0.177 RESID 44 (D): C 176.327 176.327 176.358 -0.031 RESID 44 (D): CA 53.309 53.309 53.279 0.030 RESID 44 (D): CB 40.067 40.067 41.110 -1.043 RESID 44 (D): H 8.583 8.583 7.808 0.775 RESID 45 (I): N 129.584 129.584 124.429 5.155 RESID 45 (I): HA 3.691 3.691 3.920 -0.229 RESID 45 (I): C 177.352 177.352 177.623 -0.271 RESID 45 (I): CA 64.967 64.967 62.972 1.995 RESID 45 (I): CB 37.813 37.813 38.160 -0.347 RESID 45 (I): H 8.589 8.589 8.538 0.051 RESID 46 (S): N 117.808 117.808 116.065 1.743 RESID 46 (S): HA 4.338 4.338 4.138 0.200 RESID 46 (S): C 177.116 177.116 176.033 1.083 RESID 46 (S): CA 61.744 61.744 61.925 -0.181 RESID 46 (S): CB 62.502 62.502 62.633 -0.131 RESID 46 (S): H 8.275 8.275 8.471 -0.196 RESID 47 (E): N 121.839 121.839 122.339 -0.500 RESID 47 (E): HA 4.042 4.042 3.997 0.045 RESID 47 (E): C 178.981 178.981 177.829 1.152 RESID 47 (E): CA 59.418 59.418 59.046 0.372 RESID 47 (E): CB 29.258 29.258 29.242 0.016 RESID 47 (E): H 7.372 7.372 7.890 -0.518 RESID 48 (A): N 122.935 122.935 121.592 1.343 RESID 48 (A): HA 3.861 3.861 4.161 -0.300 RESID 48 (A): C 178.641 178.641 179.662 -1.021 RESID 48 (A): CA 55.325 55.325 55.084 0.241 RESID 48 (A): CB 17.392 17.392 18.455 -1.063 RESID 48 (A): H 6.925 6.925 8.097 -1.172 RESID 49 (E): N 118.249 118.249 118.400 -0.151 RESID 49 (E): HA 3.613 3.613 3.988 -0.375 RESID 49 (E): C 177.879 177.879 179.009 -1.130 RESID 49 (E): CA 60.322 60.322 58.748 1.574 RESID 49 (E): CB 28.868 28.868 28.975 -0.107 RESID 49 (E): H 8.288 8.288 7.905 0.383 RESID 50 (E): N 117.450 117.450 120.489 -3.039 RESID 50 (E): HA 3.922 3.922 4.051 -0.129 RESID 50 (E): C 179.532 179.532 179.182 0.350 RESID 50 (E): CA 59.753 59.753 59.373 0.380 RESID 50 (E): CB 29.028 29.028 29.566 -0.538 RESID 50 (E): H 8.108 8.108 8.187 -0.079 RESID 51 (L): N 120.169 120.169 119.778 0.391 RESID 51 (L): HA 4.307 4.307 4.073 0.234 RESID 51 (L): C 178.285 178.285 179.224 -0.939 RESID 51 (L): CA 57.438 57.438 58.097 -0.659 RESID 51 (L): CB 40.766 40.766 41.794 -1.028 RESID 51 (L): H 7.835 7.835 8.627 -0.792 RESID 52 (A): N 121.167 121.167 121.799 -0.632 RESID 52 (A): HA 3.795 3.795 4.305 -0.510 RESID 52 (A): C 178.611 178.611 180.218 -1.607 RESID 52 (A): CA 55.647 55.647 54.792 0.855 RESID 52 (A): CB 18.176 18.176 18.297 -0.120 RESID 52 (A): H 8.286 8.286 8.183 0.103 RESID 53 (R): N 115.092 115.092 119.071 -3.979 RESID 53 (R): HA 3.727 3.727 4.021 -0.294 RESID 53 (R): C 179.136 179.136 178.753 0.383 RESID 53 (R): CA 60.608 60.608 59.730 0.878 RESID 53 (R): CB 29.520 29.520 30.222 -0.702 RESID 53 (R): H 7.957 7.957 8.448 -0.491 RESID 54 (E): N 122.263 122.263 120.419 1.844 RESID 54 (E): HA 4.064 4.064 4.135 -0.071 RESID 54 (E): C 179.159 179.159 178.779 0.380 RESID 54 (E): CA 59.418 59.418 59.288 0.129 RESID 54 (E): CB 29.888 29.888 29.646 0.242 RESID 54 (E): H 8.089 8.089 8.171 -0.082 RESID 55 (K): N 118.511 118.511 119.156 -0.645 RESID 55 (K): HA 3.810 3.810 4.033 -0.223 RESID 55 (K): C 179.078 179.078 179.612 -0.534 RESID 55 (K): CA 59.810 59.810 59.260 0.551 RESID 55 (K): CB 32.743 32.743 32.191 0.553 RESID 55 (K): H 9.118 9.118 8.481 0.637 RESID 56 (F): N 119.918 119.918 119.791 0.127 RESID 56 (F): HA 3.862 3.862 4.430 -0.568 RESID 56 (F): H 8.456 8.456 8.742 -0.286 RESID 57 (E): N 121.819 121.819 120.919 0.900 RESID 57 (E): HA 4.128 4.128 4.277 -0.149 RESID 57 (E): C 177.889 177.889 177.026 0.863 RESID 57 (E): CA 59.238 59.238 58.819 0.419 RESID 57 (E): CB 29.483 29.483 29.489 -0.007 RESID 57 (E): H 8.153 8.153 8.193 -0.040 RESID 58 (K): N 115.784 115.784 116.598 -0.814 RESID 58 (K): HA 4.267 4.267 4.398 -0.131 RESID 58 (K): C 176.710 176.710 176.085 0.625 RESID 58 (K): CA 56.742 56.742 56.024 0.718 RESID 58 (K): CB 33.027 33.027 33.077 -0.050 RESID 58 (K): H 7.684 7.684 7.812 -0.128 RESID 59 (G): N 130.075 130.075 109.055 21.020 RESID 59 (G): C 175.969 175.969 173.185 2.784 RESID 59 (G): CA 46.330 46.330 44.712 1.618 RESID 59 (G): H 7.644 7.644 7.411 0.233 RESID 60 (E): N 117.714 117.714 121.657 -3.943 RESID 60 (E): HA 4.339 4.339 3.921 0.417 RESID 60 (E): C 175.359 175.359 176.291 -0.932 RESID 60 (E): CA 55.533 55.533 56.967 -1.434 RESID 60 (E): CB 30.356 30.356 30.079 0.277 RESID 60 (E): H 8.008 8.008 8.028 -0.020 RESID 61 (V): N 120.144 120.144 119.692 0.452 RESID 61 (V): HA 4.522 4.522 4.149 0.373 RESID 61 (V): C 176.175 176.175 175.484 0.691 RESID 61 (V): CA 61.267 61.267 61.127 0.140 RESID 61 (V): CB 33.686 33.686 34.361 -0.675 RESID 61 (V): H 7.745 7.745 7.705 0.040 RESID 62 (S): N 126.283 126.283 119.038 7.245 RESID 62 (S): HA 4.644 4.644 4.427 0.217 RESID 62 (S): C 176.781 176.781 175.578 1.203 RESID 62 (S): CA 60.796 60.796 60.861 -0.064 RESID 62 (S): CB 65.061 65.061 63.056 2.005 RESID 62 (S): H 11.396 11.396 8.755 2.641 RESID 63 (N): N 118.526 118.526 119.197 -0.671 RESID 63 (N): HA 4.732 4.732 4.781 -0.049 RESID 63 (N): C 172.632 172.632 176.702 -4.070 RESID 63 (N): CA 54.586 54.586 55.181 -0.595 RESID 63 (N): CB 39.772 39.772 38.504 1.268 RESID 63 (N): H 10.333 10.333 8.478 1.855 RESID 64 (F): N 112.992 112.992 119.138 -6.146 RESID 64 (F): HA 4.866 4.866 4.539 0.327 RESID 64 (F): C 174.310 174.310 176.049 -1.739 RESID 64 (F): CA 56.626 56.626 58.342 -1.716 RESID 64 (F): CB 42.883 42.883 38.071 4.812 RESID 64 (F): H 6.971 6.971 8.790 -1.819 RESID 65 (D): HA 4.888 4.888 3.627 1.261 RESID 65 (D): C 175.049 175.049 176.233 -1.184 RESID 65 (D): CA 53.647 53.647 55.689 -2.042 RESID 65 (D): CB 41.367 41.367 40.914 0.453 RESID 66 (D): N 119.568 119.568 117.615 1.953 RESID 66 (D): HA 4.861 4.861 4.736 0.125 RESID 66 (D): C 175.858 175.858 175.697 0.161 RESID 66 (D): CA 52.663 52.663 53.316 -0.653 RESID 66 (D): CB 44.261 44.261 42.590 1.671 RESID 66 (D): H 7.413 7.413 7.876 -0.463 RESID 67 (V): N 127.826 127.826 124.412 3.414 RESID 67 (V): HA 2.982 2.982 3.347 -0.365 RESID 67 (V): C 175.173 175.173 177.093 -1.920 RESID 67 (V): CA 64.211 64.211 66.258 -2.047 RESID 67 (V): CB 30.848 30.848 31.453 -0.605 RESID 67 (V): H 8.298 8.298 8.479 -0.181 RESID 68 (E): N 120.580 120.580 119.217 1.363 RESID 68 (E): HA 4.049 4.049 3.840 0.209 RESID 68 (E): C 180.052 180.052 178.401 1.651 RESID 68 (E): CA 57.858 57.858 59.871 -2.013 RESID 68 (E): CB 27.404 27.404 28.709 -1.305 RESID 68 (E): H 7.909 7.909 8.478 -0.569 RESID 69 (E): N 121.347 121.347 119.652 1.695 RESID 69 (E): HA 3.932 3.932 4.063 -0.131 RESID 69 (E): C 179.095 179.095 178.638 0.457 RESID 69 (E): CA 58.987 58.987 58.715 0.272 RESID 69 (E): CB 29.520 29.520 29.333 0.187 RESID 69 (E): H 7.669 7.669 8.193 -0.524 RESID 70 (L): N 120.330 120.330 120.758 -0.428 RESID 70 (L): HA 2.945 2.945 3.953 -1.008 RESID 70 (L): C 177.014 177.014 179.072 -2.058 RESID 70 (L): CA 57.479 57.479 58.072 -0.593 RESID 70 (L): CB 40.244 40.244 41.394 -1.150 RESID 70 (L): H 7.184 7.184 8.034 -0.850 RESID 71 (V): N 118.625 118.625 115.642 2.983 RESID 71 (V): HA 3.070 3.070 3.526 -0.456 RESID 71 (V): C 177.049 177.049 177.587 -0.538 RESID 71 (V): CA 67.888 67.888 65.801 2.087 RESID 71 (V): CB 31.395 31.395 30.356 1.039 RESID 71 (V): H 8.262 8.262 8.387 -0.125 RESID 72 (K): N 116.770 116.770 120.886 -4.116 RESID 72 (K): HA 3.837 3.837 3.914 -0.077 RESID 72 (K): C 179.439 179.439 179.232 0.207 RESID 72 (K): CA 59.954 59.954 60.013 -0.059 RESID 72 (K): CB 32.619 32.619 31.996 0.623 RESID 72 (K): H 7.791 7.791 7.938 -0.147 RESID 73 (K): N 121.221 121.221 119.659 1.562 RESID 73 (K): HA 4.216 4.216 4.064 0.152 RESID 73 (K): C 177.539 177.539 178.954 -1.415 RESID 73 (K): CA 57.324 57.324 58.646 -1.322 RESID 73 (K): CB 31.906 31.906 31.809 0.097 RESID 73 (K): H 7.796 7.796 7.838 -0.042 RESID 74 (V): N 119.691 119.691 121.322 -1.631 RESID 74 (V): HA 3.415 3.415 3.599 -0.184 RESID 74 (V): C 177.638 177.638 177.367 0.271 RESID 74 (V): CA 66.863 66.863 67.081 -0.218 RESID 74 (V): H 8.445 8.445 7.949 0.496 RESID 75 (V): N 120.095 120.095 120.294 -0.199 RESID 75 (V): HA 3.352 3.352 3.684 -0.332 RESID 75 (V): C 177.621 177.621 177.602 0.019 RESID 75 (V): CA 67.759 67.759 65.508 2.251 RESID 75 (V): CB 29.156 29.156 31.127 -1.971 RESID 75 (V): H 8.521 8.521 8.493 0.028 RESID 76 (A): N 120.276 120.276 123.058 -2.782 RESID 76 (A): HA 4.191 4.191 3.993 0.198 RESID 76 (A): C 181.968 181.968 179.765 2.203 RESID 76 (A): CA 55.481 55.481 55.197 0.284 RESID 76 (A): CB 18.395 18.395 18.197 0.198 RESID 76 (A): H 7.839 7.839 7.977 -0.138 RESID 77 (V): N 114.746 114.746 118.748 -4.002 RESID 77 (V): HA 4.018 4.018 3.708 0.310 RESID 77 (V): C 178.133 178.133 177.355 0.778 RESID 77 (V): CA 65.530 65.530 65.854 -0.324 RESID 77 (V): CB 30.943 30.943 31.218 -0.275 RESID 77 (V): H 8.662 8.662 7.890 0.772 RESID 78 (C): N 119.096 119.096 118.621 0.475 RESID 78 (C): HA 3.991 3.991 3.911 0.080 RESID 78 (C): C 177.621 177.621 176.453 1.168 RESID 78 (C): CA 64.776 64.776 63.531 1.245 RESID 78 (C): CB 27.340 27.340 27.441 -0.101 RESID 78 (C): H 7.740 7.740 8.173 -0.433 RESID 79 (E): N 118.797 118.797 118.928 -0.131 RESID 79 (E): HA 4.036 4.036 4.079 -0.043 RESID 79 (E): C 179.135 179.135 178.998 0.137 RESID 79 (E): CA 58.900 58.900 58.732 0.168 RESID 79 (E): CB 29.710 29.710 29.481 0.229 RESID 79 (E): H 8.106 8.106 8.109 -0.003 RESID 80 (E): N 119.483 119.483 120.493 -1.010 RESID 80 (E): HA 3.621 3.621 4.144 -0.523 RESID 80 (E): C 177.433 177.433 177.935 -0.502 RESID 80 (E): CA 58.711 58.711 58.564 0.147 RESID 80 (E): CB 30.658 30.658 29.596 1.062 RESID 80 (E): H 8.167 8.167 8.293 -0.126 RESID 81 (L): N 117.475 117.475 117.278 0.197 RESID 81 (L): HA 4.652 4.652 4.320 0.332 RESID 81 (L): C 177.355 177.355 177.416 -0.061 RESID 81 (L): CA 54.409 54.409 55.144 -0.735 RESID 81 (L): CB 41.453 41.453 42.331 -0.878 RESID 81 (L): H 8.145 8.145 7.697 0.448 RESID 82 (G): N 127.998 127.998 107.253 20.745 RESID 82 (G): C 175.024 175.024 173.859 1.165 RESID 82 (G): CA 47.639 47.639 45.916 1.723 RESID 82 (G): H 7.218 7.218 7.543 -0.325 RESID 83 (A): N 126.068 126.068 121.532 4.536 RESID 83 (A): HA 4.501 4.501 4.650 -0.149 RESID 83 (A): C 177.567 177.567 175.934 1.633 RESID 83 (A): CA 52.104 52.104 51.068 1.036 RESID 83 (A): CB 20.574 20.574 21.143 -0.569 RESID 83 (A): H 8.202 8.202 7.638 0.564 RESID 84 (E): N 118.661 118.661 122.156 -3.495 RESID 84 (E): HA 4.252 4.252 4.761 -0.509 RESID 84 (E): C 175.915 175.915 175.741 0.174 RESID 84 (E): CA 58.671 58.671 55.817 2.854 RESID 84 (E): CB 30.666 30.666 29.934 0.732 RESID 84 (E): H 9.004 9.004 8.891 0.113 RESID 85 (E): N 111.162 111.162 116.362 -5.200 RESID 85 (E): HA 3.881 3.881 4.092 -0.211 RESID 85 (E): C 173.815 173.815 173.916 -0.101 RESID 85 (E): CA 53.657 53.657 56.689 -3.032 RESID 85 (E): CB 32.364 32.364 32.196 0.168 RESID 85 (E): H 7.318 7.318 8.082 -0.764 RESID 86 (C): N 122.106 122.106 122.551 -0.445 RESID 86 (C): HA 4.078 4.078 4.769 -0.691 RESID 86 (C): C 177.088 177.088 176.088 1.000 RESID 86 (C): CA 59.470 59.470 57.199 2.271 RESID 86 (C): CB 29.441 29.441 24.750 4.691 RESID 86 (C): H 8.035 8.035 8.538 -0.503 RESID 87 (F): N 129.406 129.406 126.590 2.816 RESID 87 (F): HA 4.492 4.492 4.188 0.304 RESID 87 (F): C 176.921 176.921 177.386 -0.465 RESID 87 (F): CA 59.597 59.597 60.036 -0.439 RESID 87 (F): CB 38.939 38.939 38.535 0.404 RESID 87 (F): H 8.292 8.292 8.381 -0.089 RESID 88 (S): N 118.356 118.356 115.588 2.768 RESID 88 (S): HA 4.131 4.131 4.355 -0.224 RESID 88 (S): C 174.940 174.940 175.601 -0.661 RESID 88 (S): CA 60.832 60.832 61.267 -0.434 RESID 88 (S): CB 62.143 62.143 62.797 -0.654 RESID 88 (S): H 8.436 8.436 8.333 0.103 RESID 89 (C): N 125.476 125.476 118.349 7.127 RESID 89 (C): HA 4.113 4.113 4.493 -0.380 RESID 89 (C): C 174.660 174.660 176.143 -1.483 RESID 89 (C): CA 63.763 63.763 61.301 2.462 RESID 89 (C): CB 30.435 30.435 27.236 3.199 RESID 89 (C): H 7.699 7.699 7.974 -0.275 RESID 90 (D): N 119.756 119.756 118.426 1.330 RESID 90 (D): HA 4.517 4.517 4.655 -0.138 RESID 90 (D): C 175.429 175.429 175.662 -0.233 RESID 90 (D): CA 54.042 54.042 54.526 -0.484 RESID 90 (D): CB 42.007 42.007 41.515 0.492 RESID 90 (D): H 7.569 7.569 8.126 -0.557 RESID 91 (F): N 120.531 120.531 120.545 -0.014 RESID 91 (F): HA 4.629 4.629 4.499 0.130 RESID 91 (F): C 174.893 174.893 174.513 0.380 RESID 91 (F): CA 57.260 57.260 58.780 -1.520 RESID 91 (F): CB 39.545 39.545 40.399 -0.854 RESID 91 (F): H 7.910 7.910 7.406 0.504 N HA C CA CB H RESID 18 (A): -4.404 ----- ----- 0.545 -0.305 -0.506 RESID 19 (V): ----- ----- -0.003 1.013 0.133 ----- RESID 20 (Y): -1.635 -0.090 1.204 1.355 -0.472 0.102 RESID 21 (I): 3.846 -0.028 -1.064 2.493 -0.042 -0.445 RESID 22 (A): 0.743 -0.275 0.424 -0.068 0.452 -0.139 RESID 23 (I): 4.363 0.149 4.603 1.319 -0.484 0.359 RESID 24 (E): 5.700 -0.524 1.599 -3.969 -0.392 -0.212 RESID 25 (A): -3.656 -0.134 0.408 -0.502 0.166 0.224 RESID 26 (G): 25.371 ----- -1.679 -0.430 ----- 0.659 RESID 27 (T): 2.634 0.346 2.686 0.651 -17.515 -0.316 RESID 28 (L): 1.064 0.678 -0.437 -1.675 1.340 -0.572 RESID 29 (A): -4.404 -0.052 -0.781 0.391 1.516 0.849 RESID 30 (E): 0.225 0.345 1.201 -0.762 2.231 0.441 RESID 31 (C): 6.921 -0.164 -1.591 1.428 0.567 -0.013 RESID 32 (E): 0.035 -0.286 0.865 -0.054 0.897 -0.146 RESID 33 (V): 5.527 -0.318 1.716 2.487 0.692 1.031 RESID 34 (H): 4.849 -0.273 -0.873 2.922 -0.531 1.112 RESID 35 (E): -2.690 -0.190 1.912 0.875 0.300 -1.109 RESID 36 (G): 1.137 ----- -1.177 -0.023 ----- 1.731 RESID 37 (T): -2.992 -0.131 -0.925 -0.292 -0.352 -0.072 RESID 38 (Y): 0.432 0.996 0.525 -1.269 -0.576 0.049 RESID 39 (F): 0.134 0.158 0.862 -1.870 -1.175 -0.187 RESID 40 (S): -4.029 -0.142 -1.059 3.454 -1.747 0.746 RESID 41 (D): 2.535 0.398 0.579 -1.717 -0.958 0.205 RESID 42 (S): -6.051 -0.031 1.572 -0.165 -0.759 0.859 RESID 43 (G): 14.829 ----- -1.068 0.936 ----- -0.525 RESID 44 (D): -0.694 -0.177 -0.031 0.030 -1.043 0.775 RESID 45 (I): 5.155 -0.229 -0.271 1.995 -0.347 0.051 RESID 46 (S): 1.743 0.200 1.083 -0.181 -0.131 -0.196 RESID 47 (E): -0.500 0.045 1.152 0.372 0.016 -0.518 RESID 48 (A): 1.343 -0.300 -1.021 0.241 -1.063 -1.172 RESID 49 (E): -0.151 -0.375 -1.130 1.574 -0.107 0.383 RESID 50 (E): -3.039 -0.129 0.350 0.380 -0.538 -0.079 RESID 51 (L): 0.391 0.234 -0.939 -0.659 -1.028 -0.792 RESID 52 (A): -0.632 -0.510 -1.607 0.855 -0.120 0.103 RESID 53 (R): -3.979 -0.294 0.383 0.878 -0.702 -0.491 RESID 54 (E): 1.844 -0.071 0.380 0.129 0.242 -0.082 RESID 55 (K): -0.645 -0.223 -0.534 0.551 0.553 0.637 RESID 56 (F): 0.127 -0.568 ----- ----- ----- -0.286 RESID 57 (E): 0.900 -0.149 0.863 0.419 -0.007 -0.040 RESID 58 (K): -0.814 -0.131 0.625 0.718 -0.050 -0.128 RESID 59 (G): 21.020 ----- 2.784 1.618 ----- 0.233 RESID 60 (E): -3.943 0.417 -0.932 -1.434 0.277 -0.020 RESID 61 (V): 0.452 0.373 0.691 0.140 -0.675 0.040 RESID 62 (S): 7.245 0.217 1.203 -0.064 2.005 2.641 RESID 63 (N): -0.671 -0.049 -4.070 -0.595 1.268 1.855 RESID 64 (F): -6.146 0.327 -1.739 -1.716 4.812 -1.819 RESID 65 (D): ----- 1.261 -1.184 -2.042 0.453 ----- RESID 66 (D): 1.953 0.125 0.161 -0.653 1.671 -0.463 RESID 67 (V): 3.414 -0.365 -1.920 -2.047 -0.605 -0.181 RESID 68 (E): 1.363 0.209 1.651 -2.013 -1.305 -0.569 RESID 69 (E): 1.695 -0.131 0.457 0.272 0.187 -0.524 RESID 70 (L): -0.428 -1.008 -2.058 -0.593 -1.150 -0.850 RESID 71 (V): 2.983 -0.456 -0.538 2.087 1.039 -0.125 RESID 72 (K): -4.116 -0.077 0.207 -0.059 0.623 -0.147 RESID 73 (K): 1.562 0.152 -1.415 -1.322 0.097 -0.042 RESID 74 (V): -1.631 -0.184 0.271 -0.218 ----- 0.496 RESID 75 (V): -0.199 -0.332 0.019 2.251 -1.971 0.028 RESID 76 (A): -2.782 0.198 2.203 0.284 0.198 -0.138 RESID 77 (V): -4.002 0.310 0.778 -0.324 -0.275 0.772 RESID 78 (C): 0.475 0.080 1.168 1.245 -0.101 -0.433 RESID 79 (E): -0.131 -0.043 0.137 0.168 0.229 -0.003 RESID 80 (E): -1.010 -0.523 -0.502 0.147 1.062 -0.126 RESID 81 (L): 0.197 0.332 -0.061 -0.735 -0.878 0.448 RESID 82 (G): 20.745 ----- 1.165 1.723 ----- -0.325 RESID 83 (A): 4.536 -0.149 1.633 1.036 -0.569 0.564 RESID 84 (E): -3.495 -0.509 0.174 2.854 0.732 0.113 RESID 85 (E): -5.200 -0.211 -0.101 -3.032 0.168 -0.764 RESID 86 (C): -0.445 -0.691 1.000 2.271 4.691 -0.503 RESID 87 (F): 2.816 0.304 -0.465 -0.439 0.404 -0.089 RESID 88 (S): 2.768 -0.224 -0.661 -0.434 -0.654 0.103 RESID 89 (C): 7.127 -0.380 -1.483 2.462 3.199 -0.275 RESID 90 (D): 1.330 -0.138 -0.233 -0.484 0.492 -0.557 RESID 91 (F): -0.014 0.130 0.380 -1.520 -0.854 0.504 DATA CS_STAT_INFO N RMS: 5.796 ppm Count: 72 Average Difference: -1.375 +/- 5.670 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 77 Average Difference: 0.022 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.350 ppm Count: 73 Average Difference: -0.134 +/- 1.353 ppm DATA CS_STAT_INFO CA RMS: 1.433 ppm Count: 73 Average Difference: -0.181 +/- 1.431 ppm DATA CS_STAT_INFO CB RMS: 2.466 ppm Count: 67 Average Difference: 0.101 +/- 2.483 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 72 Average Difference: -0.030 +/- 0.682 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 17 (E): C 178.498 178.498 176.116 2.382 RESID 18 (A): N 117.689 117.689 124.624 -6.935 RESID 18 (A): CA 55.374 55.374 55.182 0.192 RESID 18 (A): CB 18.425 18.425 18.381 0.044 RESID 18 (A): H 8.085 8.085 8.854 -0.769 RESID 19 (V): C 177.450 177.450 177.098 0.352 RESID 19 (V): CA 66.812 66.812 66.080 0.732 RESID 19 (V): CB 31.269 31.269 31.542 -0.273 RESID 20 (Y): N 116.865 116.865 118.709 -1.844 RESID 20 (Y): HA 4.125 4.125 4.307 -0.182 RESID 20 (Y): C 179.914 179.914 178.615 1.299 RESID 20 (Y): CA 62.330 62.330 59.722 2.608 RESID 20 (Y): CB 37.182 37.182 37.511 -0.329 RESID 20 (Y): H 8.138 8.138 8.386 -0.248 RESID 21 (I): N 122.973 122.973 120.129 2.844 RESID 21 (I): HA 3.658 3.658 3.811 -0.153 RESID 21 (I): C 176.306 176.306 176.921 -0.615 RESID 21 (I): CA 66.099 66.099 61.971 4.128 RESID 21 (I): CB 37.886 37.886 37.932 -0.046 RESID 21 (I): H 8.112 8.112 8.572 -0.460 RESID 22 (A): N 122.302 122.302 121.419 0.883 RESID 22 (A): HA 3.847 3.847 4.154 -0.307 RESID 22 (A): C 179.987 179.987 179.695 0.292 RESID 22 (A): CA 55.184 55.184 55.100 0.084 RESID 22 (A): CB 18.934 18.934 18.884 0.050 RESID 22 (A): H 7.839 7.839 7.944 -0.105 RESID 23 (I): N 119.408 119.408 113.291 6.117 RESID 23 (I): HA 4.370 4.370 3.978 0.392 RESID 23 (I): C 180.184 180.184 176.664 3.520 RESID 23 (I): CA 63.705 63.705 63.732 -0.027 RESID 23 (I): CB 38.342 38.342 38.473 -0.131 RESID 23 (I): H 8.328 8.328 8.324 0.004 RESID 24 (E): N 125.684 125.684 120.077 5.607 RESID 24 (E): HA 3.888 3.888 4.383 -0.495 RESID 24 (E): C 178.861 178.861 176.976 1.885 RESID 24 (E): CA 52.588 52.588 55.637 -3.049 RESID 24 (E): CB 29.086 29.086 29.950 -0.864 RESID 24 (E): H 8.344 8.344 7.972 0.372 RESID 25 (A): N 117.589 117.589 120.862 -3.273 RESID 25 (A): HA 4.192 4.192 4.287 -0.095 RESID 25 (A): C 177.866 177.866 177.479 0.387 RESID 25 (A): CA 52.460 52.460 52.913 -0.453 RESID 25 (A): CB 19.331 19.331 18.619 0.712 RESID 25 (A): H 8.228 8.228 7.543 0.685 RESID 26 (G): N 129.923 129.923 104.293 25.630 RESID 26 (G): C 173.535 173.535 175.381 -1.846 RESID 26 (G): CA 44.787 44.787 45.062 -0.276 RESID 26 (G): H 8.189 8.189 7.689 0.500 RESID 27 (T): N 119.446 119.446 119.094 0.352 RESID 27 (T): HA 4.445 4.445 4.039 0.406 RESID 27 (T): C 176.521 176.521 174.526 1.995 RESID 27 (T): CA 66.568 66.568 67.003 -0.435 RESID 27 (T): CB 51.731 51.731 69.469 -17.738 RESID 27 (T): H 7.919 7.919 8.153 -0.234 RESID 28 (L): N 119.632 119.632 113.292 6.340 RESID 28 (L): HA 5.013 5.013 4.650 0.363 RESID 28 (L): C 173.798 173.798 174.221 -0.423 RESID 28 (L): CA 52.000 52.000 53.204 -1.204 RESID 28 (L): CB 46.821 46.821 44.863 1.958 RESID 28 (L): H 7.026 7.026 7.591 -0.565 RESID 29 (A): N 121.053 121.053 120.355 0.698 RESID 29 (A): HA 4.392 4.392 4.520 -0.128 RESID 29 (A): C 173.471 173.471 174.608 -1.137 RESID 29 (A): CA 50.683 50.683 50.466 0.217 RESID 29 (A): CB 22.970 22.970 21.639 1.331 RESID 29 (A): H 8.856 8.856 7.931 0.925 RESID 30 (E): N 119.234 119.234 117.724 1.510 RESID 30 (E): HA 4.799 4.799 4.313 0.486 RESID 30 (E): C 176.292 176.292 174.772 1.520 RESID 30 (E): CA 53.461 53.461 54.110 -0.649 RESID 30 (E): CB 33.135 33.135 31.059 2.076 RESID 30 (E): H 8.244 8.244 8.078 0.166 RESID 31 (C): N 129.774 129.774 121.540 8.234 RESID 31 (C): HA 4.312 4.312 4.427 -0.115 RESID 31 (C): C 175.519 175.519 174.842 0.677 RESID 31 (C): CA 61.544 61.544 60.162 1.382 RESID 31 (C): CB 28.588 28.588 28.547 0.041 RESID 31 (C): H 8.586 8.586 8.109 0.477 RESID 32 (E): N 126.867 126.867 122.694 4.173 RESID 32 (E): HA 4.089 4.089 4.332 -0.243 RESID 32 (E): C 177.061 177.061 176.518 0.543 RESID 32 (E): CA 58.728 58.728 57.552 1.176 RESID 32 (E): CB 30.433 30.433 29.681 0.752 RESID 32 (E): H 8.756 8.756 8.653 0.103 RESID 33 (V): N 122.528 122.528 117.840 4.688 RESID 33 (V): HA 3.818 3.818 3.925 -0.107 RESID 33 (V): C 176.434 176.434 174.378 2.056 RESID 33 (V): CA 64.132 64.132 62.655 1.477 RESID 33 (V): CB 33.744 33.744 32.812 0.932 RESID 33 (V): H 8.935 8.935 7.406 1.529 RESID 34 (H): N 126.015 126.015 118.664 7.351 RESID 34 (H): HA 4.575 4.575 4.790 -0.215 RESID 34 (H): C 173.077 173.077 174.202 -1.125 RESID 34 (H): CA 56.635 56.635 53.644 2.991 RESID 34 (H): CB 28.789 28.789 29.449 -0.660 RESID 34 (H): H 8.834 8.834 7.432 1.402 RESID 35 (E): N 122.059 122.059 125.782 -3.723 RESID 35 (E): HA 4.097 4.097 4.131 -0.034 RESID 35 (E): C 178.839 178.839 177.566 1.273 RESID 35 (E): CA 58.068 58.068 58.206 -0.139 RESID 35 (E): CB 29.733 29.733 29.774 -0.041 RESID 35 (E): H 7.643 7.643 8.643 -1.000 RESID 36 (G): N 114.969 114.969 113.544 1.425 RESID 36 (G): C 173.165 173.165 174.768 -1.603 RESID 36 (G): CA 44.986 44.986 45.003 -0.017 RESID 36 (G): H 10.615 10.615 8.960 1.655 RESID 37 (T): N 116.476 116.476 120.249 -3.773 RESID 37 (T): HA 4.466 4.466 4.670 -0.204 RESID 37 (T): C 172.121 172.121 173.200 -1.079 RESID 37 (T): CA 62.490 62.490 62.575 -0.085 RESID 37 (T): CB 68.752 68.752 68.560 0.192 RESID 37 (T): H 7.669 7.669 7.742 -0.073 RESID 38 (Y): N 124.951 124.951 124.789 0.162 RESID 38 (Y): HA 5.635 5.635 4.717 0.918 RESID 38 (Y): C 174.538 174.538 174.061 0.477 RESID 38 (Y): CA 56.001 56.001 57.329 -1.328 RESID 38 (Y): CB 42.611 42.611 43.509 -0.898 RESID 38 (Y): H 8.622 8.622 8.627 -0.005 RESID 39 (F): N 115.194 115.194 114.882 0.312 RESID 39 (F): HA 5.084 5.084 5.057 0.027 RESID 39 (F): C 173.379 173.379 173.111 0.268 RESID 39 (F): CA 55.938 55.938 57.630 -1.692 RESID 39 (F): CB 39.220 39.220 40.548 -1.328 RESID 39 (F): H 8.483 8.483 8.604 -0.121 RESID 40 (S): N 114.429 114.429 118.816 -4.387 RESID 40 (S): HA 4.341 4.341 4.502 -0.161 RESID 40 (S): C 173.355 173.355 174.772 -1.417 RESID 40 (S): CA 60.726 60.726 57.022 3.704 RESID 40 (S): CB 63.544 63.544 64.672 -1.129 RESID 40 (S): H 9.519 9.519 8.628 0.891 RESID 41 (D): N 125.551 125.551 123.386 2.165 RESID 41 (D): HA 4.913 4.913 4.457 0.456 RESID 41 (D): C 176.230 176.230 176.156 0.074 RESID 41 (D): CA 53.739 53.739 55.779 -2.040 RESID 41 (D): CB 39.725 39.725 41.330 -1.605 RESID 41 (D): H 8.431 8.431 8.160 0.271 RESID 42 (S): N 114.674 114.674 119.884 -5.210 RESID 42 (S): HA 4.370 4.370 4.521 -0.151 RESID 42 (S): C 177.229 177.229 176.057 1.172 RESID 42 (S): CA 59.770 59.770 59.566 0.204 RESID 42 (S): CB 62.951 62.951 63.585 -0.634 RESID 42 (S): H 9.001 9.001 8.008 0.993 RESID 43 (G): N 130.573 130.573 117.000 13.573 RESID 43 (G): C 172.823 172.823 173.989 -1.166 RESID 43 (G): CA 45.829 45.829 44.946 0.883 RESID 43 (G): H 8.261 8.261 9.051 -0.790 RESID 44 (D): N 120.029 120.029 121.003 -0.974 RESID 44 (D): HA 4.741 4.741 4.948 -0.207 RESID 44 (D): C 176.327 176.327 175.335 0.992 RESID 44 (D): CA 53.309 53.309 53.270 0.039 RESID 44 (D): CB 40.067 40.067 41.248 -1.181 RESID 44 (D): H 8.583 8.583 7.838 0.745 RESID 45 (I): N 129.584 129.584 121.802 7.782 RESID 45 (I): HA 3.691 3.691 3.897 -0.206 RESID 45 (I): C 177.352 177.352 178.054 -0.702 RESID 45 (I): CA 64.967 64.967 63.200 1.767 RESID 45 (I): CB 37.813 37.813 38.441 -0.628 RESID 45 (I): H 8.589 8.589 8.405 0.184 RESID 46 (S): N 117.808 117.808 115.274 2.534 RESID 46 (S): HA 4.338 4.338 4.165 0.173 RESID 46 (S): C 177.116 177.116 176.195 0.921 RESID 46 (S): CA 61.744 61.744 61.035 0.709 RESID 46 (S): CB 62.502 62.502 62.343 0.159 RESID 46 (S): H 8.275 8.275 8.492 -0.217 RESID 47 (E): N 121.839 121.839 123.723 -1.884 RESID 47 (E): HA 4.042 4.042 4.105 -0.063 RESID 47 (E): C 178.981 178.981 177.689 1.292 RESID 47 (E): CA 59.418 59.418 58.762 0.656 RESID 47 (E): CB 29.258 29.258 29.166 0.092 RESID 47 (E): H 7.372 7.372 8.010 -0.638 RESID 48 (A): N 122.935 122.935 121.714 1.221 RESID 48 (A): HA 3.861 3.861 4.104 -0.243 RESID 48 (A): C 178.641 178.641 179.580 -0.939 RESID 48 (A): CA 55.325 55.325 55.380 -0.055 RESID 48 (A): CB 17.392 17.392 18.492 -1.100 RESID 48 (A): H 6.925 6.925 7.671 -0.746 RESID 49 (E): N 118.249 118.249 119.136 -0.887 RESID 49 (E): HA 3.613 3.613 3.990 -0.377 RESID 49 (E): C 177.879 177.879 178.724 -0.845 RESID 49 (E): CA 60.322 60.322 58.861 1.461 RESID 49 (E): CB 28.868 28.868 28.875 -0.007 RESID 49 (E): H 8.288 8.288 7.925 0.363 RESID 50 (E): N 117.450 117.450 121.223 -3.773 RESID 50 (E): HA 3.922 3.922 4.059 -0.137 RESID 50 (E): C 179.532 179.532 178.986 0.546 RESID 50 (E): CA 59.753 59.753 59.256 0.497 RESID 50 (E): CB 29.028 29.028 30.014 -0.986 RESID 50 (E): H 8.108 8.108 8.138 -0.030 RESID 51 (L): N 120.169 120.169 119.575 0.594 RESID 51 (L): HA 4.307 4.307 4.171 0.136 RESID 51 (L): C 178.285 178.285 178.661 -0.376 RESID 51 (L): CA 57.438 57.438 58.057 -0.619 RESID 51 (L): CB 40.766 40.766 40.919 -0.152 RESID 51 (L): H 7.835 7.835 8.542 -0.707 RESID 52 (A): N 121.167 121.167 123.121 -1.954 RESID 52 (A): HA 3.795 3.795 4.124 -0.329 RESID 52 (A): C 178.611 178.611 179.723 -1.112 RESID 52 (A): CA 55.647 55.647 54.875 0.772 RESID 52 (A): CB 18.176 18.176 18.505 -0.329 RESID 52 (A): H 8.286 8.286 8.179 0.107 RESID 53 (R): N 115.092 115.092 119.164 -4.072 RESID 53 (R): HA 3.727 3.727 4.037 -0.310 RESID 53 (R): C 179.136 179.136 178.344 0.792 RESID 53 (R): CA 60.608 60.608 59.313 1.294 RESID 53 (R): CB 29.520 29.520 30.098 -0.578 RESID 53 (R): H 7.957 7.957 8.232 -0.275 RESID 54 (E): N 122.263 122.263 120.172 2.091 RESID 54 (E): HA 4.064 4.064 4.166 -0.102 RESID 54 (E): C 179.159 179.159 178.965 0.194 RESID 54 (E): CA 59.418 59.418 59.169 0.249 RESID 54 (E): CB 29.888 29.888 29.300 0.588 RESID 54 (E): H 8.089 8.089 8.032 0.057 RESID 55 (K): N 118.511 118.511 118.606 -0.095 RESID 55 (K): HA 3.810 3.810 4.036 -0.226 RESID 55 (K): C 179.078 179.078 179.750 -0.672 RESID 55 (K): CA 59.810 59.810 59.131 0.679 RESID 55 (K): CB 32.743 32.743 32.254 0.489 RESID 55 (K): H 9.118 9.118 8.300 0.818 RESID 56 (F): N 119.918 119.918 120.716 -0.798 RESID 56 (F): HA 3.862 3.862 4.229 -0.367 RESID 56 (F): H 8.456 8.456 8.487 -0.031 RESID 57 (E): N 121.819 121.819 116.695 5.124 RESID 57 (E): HA 4.128 4.128 4.228 -0.100 RESID 57 (E): C 177.889 177.889 177.487 0.402 RESID 57 (E): CA 59.238 59.238 57.055 2.183 RESID 57 (E): CB 29.483 29.483 29.246 0.237 RESID 57 (E): H 8.153 8.153 8.148 0.005 RESID 58 (K): N 115.784 115.784 119.212 -3.428 RESID 58 (K): HA 4.267 4.267 4.213 0.054 RESID 58 (K): C 176.710 176.710 176.746 -0.036 RESID 58 (K): CA 56.742 56.742 55.270 1.472 RESID 58 (K): CB 33.027 33.027 32.553 0.474 RESID 58 (K): H 7.684 7.684 7.603 0.081 RESID 59 (G): N 130.075 130.075 106.864 23.211 RESID 59 (G): C 175.969 175.969 173.197 2.772 RESID 59 (G): CA 46.330 46.330 44.849 1.481 RESID 59 (G): H 7.644 7.644 7.300 0.344 RESID 60 (E): N 117.714 117.714 120.943 -3.229 RESID 60 (E): HA 4.339 4.339 4.273 0.066 RESID 60 (E): C 175.359 175.359 175.921 -0.562 RESID 60 (E): CA 55.533 55.533 53.295 2.238 RESID 60 (E): CB 30.356 30.356 31.609 -1.253 RESID 60 (E): H 8.008 8.008 7.734 0.274 RESID 61 (V): N 120.144 120.144 121.993 -1.849 RESID 61 (V): HA 4.522 4.522 3.824 0.698 RESID 61 (V): C 176.175 176.175 175.258 0.917 RESID 61 (V): CA 61.267 61.267 63.584 -2.317 RESID 61 (V): CB 33.686 33.686 32.370 1.316 RESID 61 (V): H 7.745 7.745 7.812 -0.067 RESID 62 (S): N 126.283 126.283 121.469 4.814 RESID 62 (S): HA 4.644 4.644 4.840 -0.196 RESID 62 (S): C 176.781 176.781 174.410 2.371 RESID 62 (S): CA 60.796 60.796 57.995 2.801 RESID 62 (S): CB 65.061 65.061 63.574 1.487 RESID 62 (S): H 11.396 11.396 8.457 2.939 RESID 63 (N): N 118.526 118.526 118.806 -0.280 RESID 63 (N): HA 4.732 4.732 4.842 -0.110 RESID 63 (N): C 172.632 172.632 175.041 -2.409 RESID 63 (N): CA 54.586 54.586 53.534 1.052 RESID 63 (N): CB 39.772 39.772 39.405 0.367 RESID 63 (N): H 10.333 10.333 8.397 1.936 RESID 64 (F): N 112.992 112.992 120.721 -7.729 RESID 64 (F): HA 4.866 4.866 4.593 0.273 RESID 64 (F): C 174.310 174.310 175.848 -1.538 RESID 64 (F): CA 56.626 56.626 56.482 0.144 RESID 64 (F): CB 42.883 42.883 39.650 3.233 RESID 64 (F): H 6.971 6.971 7.906 -0.935 RESID 65 (D): HA 4.888 4.888 4.413 0.475 RESID 65 (D): C 175.049 175.049 175.639 -0.590 RESID 65 (D): CA 53.647 53.647 54.782 -1.135 RESID 65 (D): CB 41.367 41.367 41.240 0.126 RESID 66 (D): N 119.568 119.568 118.313 1.255 RESID 66 (D): HA 4.861 4.861 4.493 0.368 RESID 66 (D): C 175.858 175.858 177.729 -1.871 RESID 66 (D): CA 52.663 52.663 54.783 -2.120 RESID 66 (D): CB 44.261 44.261 41.987 2.274 RESID 66 (D): H 7.413 7.413 8.279 -0.866 RESID 67 (V): N 127.826 127.826 123.849 3.977 RESID 67 (V): HA 2.982 2.982 3.618 -0.636 RESID 67 (V): C 175.173 175.173 176.673 -1.500 RESID 67 (V): CA 64.211 64.211 65.659 -1.448 RESID 67 (V): CB 30.848 30.848 32.151 -1.302 RESID 67 (V): H 8.298 8.298 8.525 -0.227 RESID 68 (E): N 120.580 120.580 119.036 1.544 RESID 68 (E): HA 4.049 4.049 3.973 0.076 RESID 68 (E): C 180.052 180.052 178.746 1.306 RESID 68 (E): CA 57.858 57.858 59.721 -1.863 RESID 68 (E): CB 27.404 27.404 29.291 -1.887 RESID 68 (E): H 7.909 7.909 8.006 -0.097 RESID 69 (E): N 121.347 121.347 120.691 0.656 RESID 69 (E): HA 3.932 3.932 4.111 -0.179 RESID 69 (E): C 179.095 179.095 178.498 0.597 RESID 69 (E): CA 58.987 58.987 58.660 0.327 RESID 69 (E): CB 29.520 29.520 29.255 0.265 RESID 69 (E): H 7.669 7.669 7.545 0.124 RESID 70 (L): N 120.330 120.330 121.117 -0.787 RESID 70 (L): HA 2.945 2.945 4.052 -1.107 RESID 70 (L): C 177.014 177.014 178.508 -1.494 RESID 70 (L): CA 57.479 57.479 58.002 -0.523 RESID 70 (L): CB 40.244 40.244 41.883 -1.639 RESID 70 (L): H 7.184 7.184 7.960 -0.776 RESID 71 (V): N 118.625 118.625 115.364 3.261 RESID 71 (V): HA 3.070 3.070 3.418 -0.348 RESID 71 (V): C 177.049 177.049 177.414 -0.365 RESID 71 (V): CA 67.888 67.888 66.625 1.263 RESID 71 (V): CB 31.395 31.395 31.341 0.054 RESID 71 (V): H 8.262 8.262 8.409 -0.147 RESID 72 (K): N 116.770 116.770 118.583 -1.813 RESID 72 (K): HA 3.837 3.837 4.027 -0.190 RESID 72 (K): C 179.439 179.439 178.563 0.876 RESID 72 (K): CA 59.954 59.954 59.154 0.800 RESID 72 (K): CB 32.619 32.619 31.951 0.668 RESID 72 (K): H 7.791 7.791 8.077 -0.286 RESID 73 (K): N 121.221 121.221 120.025 1.196 RESID 73 (K): HA 4.216 4.216 4.078 0.138 RESID 73 (K): C 177.539 177.539 178.671 -1.132 RESID 73 (K): CA 57.324 57.324 59.388 -2.064 RESID 73 (K): CB 31.906 31.906 32.283 -0.378 RESID 73 (K): H 7.796 7.796 7.487 0.309 RESID 74 (V): N 119.691 119.691 120.819 -1.128 RESID 74 (V): HA 3.415 3.415 3.804 -0.389 RESID 74 (V): C 177.638 177.638 178.019 -0.381 RESID 74 (V): CA 66.863 66.863 65.713 1.149 RESID 74 (V): H 8.445 8.445 8.295 0.150 RESID 75 (V): N 120.095 120.095 120.606 -0.511 RESID 75 (V): HA 3.352 3.352 3.707 -0.355 RESID 75 (V): C 177.621 177.621 177.094 0.527 RESID 75 (V): CA 67.759 67.759 65.100 2.659 RESID 75 (V): CB 29.156 29.156 31.278 -2.122 RESID 75 (V): H 8.521 8.521 8.144 0.377 RESID 76 (A): N 120.276 120.276 123.011 -2.735 RESID 76 (A): HA 4.191 4.191 4.027 0.164 RESID 76 (A): C 181.968 181.968 179.852 2.116 RESID 76 (A): CA 55.481 55.481 55.175 0.306 RESID 76 (A): CB 18.395 18.395 18.219 0.176 RESID 76 (A): H 7.839 7.839 7.874 -0.035 RESID 77 (V): N 114.746 114.746 118.742 -3.996 RESID 77 (V): HA 4.018 4.018 3.676 0.342 RESID 77 (V): C 178.133 178.133 177.404 0.729 RESID 77 (V): CA 65.530 65.530 66.581 -1.051 RESID 77 (V): CB 30.943 30.943 31.567 -0.624 RESID 77 (V): H 8.662 8.662 7.994 0.668 RESID 78 (C): N 119.096 119.096 117.760 1.336 RESID 78 (C): HA 3.991 3.991 3.913 0.078 RESID 78 (C): C 177.621 177.621 176.730 0.891 RESID 78 (C): CA 64.776 64.776 62.868 1.908 RESID 78 (C): CB 27.340 27.340 27.239 0.101 RESID 78 (C): H 7.740 7.740 7.981 -0.241 RESID 79 (E): N 118.797 118.797 120.032 -1.235 RESID 79 (E): HA 4.036 4.036 4.119 -0.083 RESID 79 (E): C 179.135 179.135 179.332 -0.197 RESID 79 (E): CA 58.900 58.900 58.604 0.296 RESID 79 (E): CB 29.710 29.710 29.707 0.003 RESID 79 (E): H 8.106 8.106 8.059 0.047 RESID 80 (E): N 119.483 119.483 120.325 -0.842 RESID 80 (E): HA 3.621 3.621 4.117 -0.496 RESID 80 (E): C 177.433 177.433 178.207 -0.774 RESID 80 (E): CA 58.711 58.711 58.678 0.033 RESID 80 (E): CB 30.658 30.658 29.637 1.020 RESID 80 (E): H 8.167 8.167 8.353 -0.186 RESID 81 (L): N 117.475 117.475 116.900 0.575 RESID 81 (L): HA 4.652 4.652 4.304 0.348 RESID 81 (L): C 177.355 177.355 177.300 0.055 RESID 81 (L): CA 54.409 54.409 54.951 -0.542 RESID 81 (L): CB 41.453 41.453 42.286 -0.834 RESID 81 (L): H 8.145 8.145 7.658 0.487 RESID 82 (G): N 127.998 127.998 107.626 20.372 RESID 82 (G): C 175.024 175.024 173.750 1.274 RESID 82 (G): CA 47.639 47.639 45.701 1.938 RESID 82 (G): H 7.218 7.218 7.566 -0.348 RESID 83 (A): N 126.068 126.068 121.800 4.268 RESID 83 (A): HA 4.501 4.501 4.710 -0.209 RESID 83 (A): C 177.567 177.567 175.652 1.915 RESID 83 (A): CA 52.104 52.104 51.581 0.523 RESID 83 (A): CB 20.574 20.574 21.748 -1.174 RESID 83 (A): H 8.202 8.202 7.568 0.634 RESID 84 (E): N 118.661 118.661 122.490 -3.829 RESID 84 (E): HA 4.252 4.252 4.643 -0.391 RESID 84 (E): C 175.915 175.915 175.444 0.471 RESID 84 (E): CA 58.671 58.671 56.296 2.375 RESID 84 (E): CB 30.666 30.666 30.987 -0.321 RESID 84 (E): H 9.004 9.004 8.991 0.013 RESID 85 (E): N 111.162 111.162 118.141 -6.979 RESID 85 (E): HA 3.881 3.881 4.307 -0.426 RESID 85 (E): C 173.815 173.815 174.109 -0.294 RESID 85 (E): CA 53.657 53.657 56.752 -3.095 RESID 85 (E): CB 32.364 32.364 31.353 1.011 RESID 85 (E): H 7.318 7.318 8.439 -1.121 RESID 86 (C): N 122.106 122.106 120.763 1.343 RESID 86 (C): HA 4.078 4.078 4.924 -0.846 RESID 86 (C): C 177.088 177.088 175.873 1.215 RESID 86 (C): CA 59.470 59.470 56.678 2.792 RESID 86 (C): CB 29.441 29.441 26.847 2.594 RESID 86 (C): H 8.035 8.035 8.509 -0.474 RESID 87 (F): N 129.406 129.406 121.596 7.810 RESID 87 (F): HA 4.492 4.492 4.674 -0.182 RESID 87 (F): C 176.921 176.921 176.224 0.697 RESID 87 (F): CA 59.597 59.597 59.246 0.351 RESID 87 (F): CB 38.939 38.939 38.212 0.727 RESID 87 (F): H 8.292 8.292 8.783 -0.491 RESID 88 (S): N 118.356 118.356 116.657 1.699 RESID 88 (S): HA 4.131 4.131 3.862 0.269 RESID 88 (S): C 174.940 174.940 176.578 -1.638 RESID 88 (S): CA 60.832 60.832 61.571 -0.739 RESID 88 (S): CB 62.143 62.143 61.199 0.944 RESID 88 (S): H 8.436 8.436 7.562 0.874 RESID 89 (C): N 125.476 125.476 116.783 8.693 RESID 89 (C): HA 4.113 4.113 4.314 -0.201 RESID 89 (C): C 174.660 174.660 175.348 -0.688 RESID 89 (C): CA 63.763 63.763 60.703 3.060 RESID 89 (C): CB 30.435 30.435 26.200 4.235 RESID 89 (C): H 7.699 7.699 7.735 -0.036 RESID 90 (D): N 119.756 119.756 117.302 2.454 RESID 90 (D): HA 4.517 4.517 4.793 -0.276 RESID 90 (D): C 175.429 175.429 175.639 -0.210 RESID 90 (D): CA 54.042 54.042 54.026 0.015 RESID 90 (D): CB 42.007 42.007 41.624 0.383 RESID 90 (D): H 7.569 7.569 7.959 -0.390 RESID 91 (F): N 120.531 120.531 122.634 -2.103 RESID 91 (F): HA 4.629 4.629 4.384 0.245 RESID 91 (F): C 174.893 174.893 174.960 -0.067 RESID 91 (F): CA 57.260 57.260 58.002 -0.742 RESID 91 (F): CB 39.545 39.545 39.920 -0.375 RESID 91 (F): H 7.910 7.910 7.754 0.156 N HA C CA CB H RESID 18 (A): -6.935 ----- ----- 0.192 0.044 -0.769 RESID 19 (V): ----- ----- 0.352 0.732 -0.273 ----- RESID 20 (Y): -1.844 -0.182 1.299 2.608 -0.329 -0.248 RESID 21 (I): 2.844 -0.153 -0.615 4.128 -0.046 -0.460 RESID 22 (A): 0.883 -0.307 0.292 0.084 0.050 -0.105 RESID 23 (I): 6.117 0.392 3.520 -0.027 -0.131 0.004 RESID 24 (E): 5.607 -0.495 1.885 -3.049 -0.864 0.372 RESID 25 (A): -3.273 -0.095 0.387 -0.453 0.712 0.685 RESID 26 (G): 25.630 ----- -1.846 -0.276 ----- 0.500 RESID 27 (T): 0.352 0.406 1.995 -0.435 -17.738 -0.234 RESID 28 (L): 6.340 0.363 -0.423 -1.204 1.958 -0.565 RESID 29 (A): 0.698 -0.128 -1.137 0.217 1.331 0.925 RESID 30 (E): 1.510 0.486 1.520 -0.649 2.076 0.166 RESID 31 (C): 8.234 -0.115 0.677 1.382 0.041 0.477 RESID 32 (E): 4.173 -0.243 0.543 1.176 0.752 0.103 RESID 33 (V): 4.688 -0.107 2.056 1.477 0.932 1.529 RESID 34 (H): 7.351 -0.215 -1.125 2.991 -0.660 1.402 RESID 35 (E): -3.723 -0.034 1.273 -0.139 -0.041 -1.000 RESID 36 (G): 1.425 ----- -1.603 -0.017 ----- 1.655 RESID 37 (T): -3.773 -0.204 -1.079 -0.085 0.192 -0.073 RESID 38 (Y): 0.162 0.918 0.477 -1.328 -0.898 -0.005 RESID 39 (F): 0.312 0.027 0.268 -1.692 -1.328 -0.121 RESID 40 (S): -4.387 -0.161 -1.417 3.704 -1.129 0.891 RESID 41 (D): 2.165 0.456 0.074 -2.040 -1.605 0.271 RESID 42 (S): -5.210 -0.151 1.172 0.204 -0.634 0.993 RESID 43 (G): 13.573 ----- -1.166 0.883 ----- -0.790 RESID 44 (D): -0.974 -0.207 0.992 0.039 -1.181 0.745 RESID 45 (I): 7.782 -0.206 -0.702 1.767 -0.628 0.184 RESID 46 (S): 2.534 0.173 0.921 0.709 0.159 -0.217 RESID 47 (E): -1.884 -0.063 1.292 0.656 0.092 -0.638 RESID 48 (A): 1.221 -0.243 -0.939 -0.055 -1.100 -0.746 RESID 49 (E): -0.887 -0.377 -0.845 1.461 -0.007 0.363 RESID 50 (E): -3.773 -0.137 0.546 0.497 -0.986 -0.030 RESID 51 (L): 0.594 0.136 -0.376 -0.619 -0.152 -0.707 RESID 52 (A): -1.954 -0.329 -1.112 0.772 -0.329 0.107 RESID 53 (R): -4.072 -0.310 0.792 1.294 -0.578 -0.275 RESID 54 (E): 2.091 -0.102 0.194 0.249 0.588 0.057 RESID 55 (K): -0.095 -0.226 -0.672 0.679 0.489 0.818 RESID 56 (F): -0.798 -0.367 ----- ----- ----- -0.031 RESID 57 (E): 5.124 -0.100 0.402 2.183 0.237 0.005 RESID 58 (K): -3.428 0.054 -0.036 1.472 0.474 0.081 RESID 59 (G): 23.211 ----- 2.772 1.481 ----- 0.344 RESID 60 (E): -3.229 0.066 -0.562 2.238 -1.253 0.274 RESID 61 (V): -1.849 0.698 0.917 -2.317 1.316 -0.067 RESID 62 (S): 4.814 -0.196 2.371 2.801 1.487 2.939 RESID 63 (N): -0.280 -0.110 -2.409 1.052 0.367 1.936 RESID 64 (F): -7.729 0.273 -1.538 0.144 3.233 -0.935 RESID 65 (D): ----- 0.475 -0.590 -1.135 0.126 ----- RESID 66 (D): 1.255 0.368 -1.871 -2.120 2.274 -0.866 RESID 67 (V): 3.977 -0.636 -1.500 -1.448 -1.302 -0.227 RESID 68 (E): 1.544 0.076 1.306 -1.863 -1.887 -0.097 RESID 69 (E): 0.656 -0.179 0.597 0.327 0.265 0.124 RESID 70 (L): -0.787 -1.107 -1.494 -0.523 -1.639 -0.776 RESID 71 (V): 3.261 -0.348 -0.365 1.263 0.054 -0.147 RESID 72 (K): -1.813 -0.190 0.876 0.800 0.668 -0.286 RESID 73 (K): 1.196 0.138 -1.132 -2.064 -0.378 0.309 RESID 74 (V): -1.128 -0.389 -0.381 1.149 ----- 0.150 RESID 75 (V): -0.511 -0.355 0.527 2.659 -2.122 0.377 RESID 76 (A): -2.735 0.164 2.116 0.306 0.176 -0.035 RESID 77 (V): -3.996 0.342 0.729 -1.051 -0.624 0.668 RESID 78 (C): 1.336 0.078 0.891 1.908 0.101 -0.241 RESID 79 (E): -1.235 -0.083 -0.197 0.296 0.003 0.047 RESID 80 (E): -0.842 -0.496 -0.774 0.033 1.020 -0.186 RESID 81 (L): 0.575 0.348 0.055 -0.542 -0.834 0.487 RESID 82 (G): 20.372 ----- 1.274 1.938 ----- -0.348 RESID 83 (A): 4.268 -0.209 1.915 0.523 -1.174 0.634 RESID 84 (E): -3.829 -0.391 0.471 2.375 -0.321 0.013 RESID 85 (E): -6.979 -0.426 -0.294 -3.095 1.011 -1.121 RESID 86 (C): 1.343 -0.846 1.215 2.792 2.594 -0.474 RESID 87 (F): 7.810 -0.182 0.697 0.351 0.727 -0.491 RESID 88 (S): 1.699 0.269 -1.638 -0.739 0.944 0.874 RESID 89 (C): 8.693 -0.201 -0.688 3.060 4.235 -0.036 RESID 90 (D): 2.454 -0.276 -0.210 0.015 0.383 -0.390 RESID 91 (F): -2.103 0.245 -0.067 -0.742 -0.375 0.156 DATA CS_STAT_INFO N RMS: 6.200 ppm Count: 72 Average Difference: -1.581 +/- 6.037 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 77 Average Difference: 0.032 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.245 ppm Count: 73 Average Difference: -0.181 +/- 1.241 ppm DATA CS_STAT_INFO CA RMS: 1.577 ppm Count: 73 Average Difference: -0.402 +/- 1.535 ppm DATA CS_STAT_INFO CB RMS: 2.460 ppm Count: 67 Average Difference: 0.171 +/- 2.473 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 72 Average Difference: -0.110 +/- 0.703 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 17 (E): C 178.498 178.498 176.933 1.565 RESID 18 (A): N 117.689 117.689 123.397 -5.708 RESID 18 (A): CA 55.374 55.374 55.168 0.206 RESID 18 (A): CB 18.425 18.425 17.802 0.622 RESID 18 (A): H 8.085 8.085 8.332 -0.247 RESID 19 (V): C 177.450 177.450 177.356 0.094 RESID 19 (V): CA 66.812 66.812 65.820 0.992 RESID 19 (V): CB 31.269 31.269 31.392 -0.123 RESID 20 (Y): N 116.865 116.865 118.066 -1.201 RESID 20 (Y): HA 4.125 4.125 4.227 -0.102 RESID 20 (Y): C 179.914 179.914 178.442 1.472 RESID 20 (Y): CA 62.330 62.330 60.307 2.023 RESID 20 (Y): CB 37.182 37.182 37.555 -0.373 RESID 20 (Y): H 8.138 8.138 8.271 -0.133 RESID 21 (I): N 122.973 122.973 120.340 2.633 RESID 21 (I): HA 3.658 3.658 3.713 -0.055 RESID 21 (I): C 176.306 176.306 177.699 -1.393 RESID 21 (I): CA 66.099 66.099 62.813 3.286 RESID 21 (I): CB 37.886 37.886 37.110 0.776 RESID 21 (I): H 8.112 8.112 8.301 -0.189 RESID 22 (A): N 122.302 122.302 122.427 -0.125 RESID 22 (A): HA 3.847 3.847 4.034 -0.187 RESID 22 (A): C 179.987 179.987 179.690 0.297 RESID 22 (A): CA 55.184 55.184 55.244 -0.060 RESID 22 (A): CB 18.934 18.934 18.508 0.426 RESID 22 (A): H 7.839 7.839 7.963 -0.124 RESID 23 (I): N 119.408 119.408 113.245 6.163 RESID 23 (I): HA 4.370 4.370 3.871 0.499 RESID 23 (I): C 180.184 180.184 177.248 2.936 RESID 23 (I): CA 63.705 63.705 64.004 -0.299 RESID 23 (I): CB 38.342 38.342 38.375 -0.033 RESID 23 (I): H 8.328 8.328 8.022 0.306 RESID 24 (E): N 125.684 125.684 122.166 3.518 RESID 24 (E): HA 3.888 3.888 4.086 -0.198 RESID 24 (E): C 178.861 178.861 177.878 0.983 RESID 24 (E): CA 52.588 52.588 58.126 -5.538 RESID 24 (E): CB 29.086 29.086 29.341 -0.255 RESID 24 (E): H 8.344 8.344 8.032 0.312 RESID 25 (A): N 117.589 117.589 120.105 -2.516 RESID 25 (A): HA 4.192 4.192 4.162 0.030 RESID 25 (A): C 177.866 177.866 177.264 0.602 RESID 25 (A): CA 52.460 52.460 52.926 -0.466 RESID 25 (A): CB 19.331 19.331 19.211 0.120 RESID 25 (A): H 8.228 8.228 7.800 0.428 RESID 26 (G): N 129.923 129.923 103.384 26.539 RESID 26 (G): C 173.535 173.535 174.881 -1.346 RESID 26 (G): CA 44.787 44.787 44.658 0.128 RESID 26 (G): H 8.189 8.189 7.383 0.806 RESID 27 (T): N 119.446 119.446 114.925 4.521 RESID 27 (T): HA 4.445 4.445 4.438 0.007 RESID 27 (T): C 176.521 176.521 173.748 2.773 RESID 27 (T): CA 66.568 66.568 64.021 2.547 RESID 27 (T): CB 51.731 51.731 70.262 -18.531 RESID 27 (T): H 7.919 7.919 8.416 -0.497 RESID 28 (L): N 119.632 119.632 119.503 0.129 RESID 28 (L): HA 5.013 5.013 4.310 0.703 RESID 28 (L): C 173.798 173.798 174.046 -0.248 RESID 28 (L): CA 52.000 52.000 53.698 -1.698 RESID 28 (L): CB 46.821 46.821 45.920 0.901 RESID 28 (L): H 7.026 7.026 7.378 -0.352 RESID 29 (A): N 121.053 121.053 122.104 -1.051 RESID 29 (A): HA 4.392 4.392 4.554 -0.162 RESID 29 (A): C 173.471 173.471 174.297 -0.826 RESID 29 (A): CA 50.683 50.683 49.948 0.735 RESID 29 (A): CB 22.970 22.970 20.510 2.460 RESID 29 (A): H 8.856 8.856 7.879 0.977 RESID 30 (E): N 119.234 119.234 119.715 -0.481 RESID 30 (E): HA 4.799 4.799 4.333 0.466 RESID 30 (E): C 176.292 176.292 174.345 1.947 RESID 30 (E): CA 53.461 53.461 54.059 -0.598 RESID 30 (E): CB 33.135 33.135 30.657 2.478 RESID 30 (E): H 8.244 8.244 7.954 0.290 RESID 31 (C): N 129.774 129.774 121.828 7.946 RESID 31 (C): HA 4.312 4.312 4.423 -0.111 RESID 31 (C): C 175.519 175.519 175.269 0.250 RESID 31 (C): CA 61.544 61.544 58.987 2.557 RESID 31 (C): CB 28.588 28.588 28.221 0.367 RESID 31 (C): H 8.586 8.586 8.449 0.137 RESID 32 (E): N 126.867 126.867 124.348 2.519 RESID 32 (E): HA 4.089 4.089 4.189 -0.100 RESID 32 (E): C 177.061 177.061 175.534 1.527 RESID 32 (E): CA 58.728 58.728 57.720 1.008 RESID 32 (E): CB 30.433 30.433 28.973 1.460 RESID 32 (E): H 8.756 8.756 8.672 0.084 RESID 33 (V): N 122.528 122.528 119.522 3.006 RESID 33 (V): HA 3.818 3.818 4.033 -0.215 RESID 33 (V): C 176.434 176.434 174.635 1.799 RESID 33 (V): CA 64.132 64.132 62.867 1.265 RESID 33 (V): CB 33.744 33.744 32.623 1.121 RESID 33 (V): H 8.935 8.935 7.416 1.519 RESID 34 (H): N 126.015 126.015 117.812 8.203 RESID 34 (H): HA 4.575 4.575 4.831 -0.256 RESID 34 (H): C 173.077 173.077 174.299 -1.222 RESID 34 (H): CA 56.635 56.635 53.734 2.901 RESID 34 (H): CB 28.789 28.789 29.077 -0.288 RESID 34 (H): H 8.834 8.834 7.443 1.391 RESID 35 (E): N 122.059 122.059 125.392 -3.333 RESID 35 (E): HA 4.097 4.097 4.312 -0.215 RESID 35 (E): C 178.839 178.839 177.065 1.774 RESID 35 (E): CA 58.068 58.068 57.191 0.878 RESID 35 (E): CB 29.733 29.733 30.008 -0.275 RESID 35 (E): H 7.643 7.643 8.400 -0.757 RESID 36 (G): N 114.969 114.969 112.935 2.034 RESID 36 (G): C 173.165 173.165 174.637 -1.472 RESID 36 (G): CA 44.986 44.986 44.925 0.061 RESID 36 (G): H 10.615 10.615 9.003 1.612 RESID 37 (T): N 116.476 116.476 120.316 -3.840 RESID 37 (T): HA 4.466 4.466 4.800 -0.334 RESID 37 (T): C 172.121 172.121 173.084 -0.963 RESID 37 (T): CA 62.490 62.490 62.211 0.279 RESID 37 (T): CB 68.752 68.752 68.846 -0.094 RESID 37 (T): H 7.669 7.669 7.688 -0.019 RESID 38 (Y): N 124.951 124.951 124.708 0.243 RESID 38 (Y): HA 5.635 5.635 4.710 0.924 RESID 38 (Y): C 174.538 174.538 173.912 0.626 RESID 38 (Y): CA 56.001 56.001 57.263 -1.262 RESID 38 (Y): CB 42.611 42.611 43.334 -0.723 RESID 38 (Y): H 8.622 8.622 8.651 -0.029 RESID 39 (F): N 115.194 115.194 114.907 0.287 RESID 39 (F): HA 5.084 5.084 4.986 0.098 RESID 39 (F): C 173.379 173.379 172.709 0.670 RESID 39 (F): CA 55.938 55.938 57.733 -1.795 RESID 39 (F): CB 39.220 39.220 40.343 -1.123 RESID 39 (F): H 8.483 8.483 8.719 -0.236 RESID 40 (S): N 114.429 114.429 119.455 -5.026 RESID 40 (S): HA 4.341 4.341 4.430 -0.089 RESID 40 (S): C 173.355 173.355 174.836 -1.481 RESID 40 (S): CA 60.726 60.726 56.717 4.009 RESID 40 (S): CB 63.544 63.544 64.654 -1.110 RESID 40 (S): H 9.519 9.519 8.461 1.058 RESID 41 (D): N 125.551 125.551 124.359 1.192 RESID 41 (D): HA 4.913 4.913 4.424 0.489 RESID 41 (D): C 176.230 176.230 175.964 0.266 RESID 41 (D): CA 53.739 53.739 54.189 -0.450 RESID 41 (D): CB 39.725 39.725 39.776 -0.051 RESID 41 (D): H 8.431 8.431 8.178 0.253 RESID 42 (S): N 114.674 114.674 118.473 -3.799 RESID 42 (S): HA 4.370 4.370 4.292 0.078 RESID 42 (S): C 177.229 177.229 175.708 1.521 RESID 42 (S): CA 59.770 59.770 59.851 -0.081 RESID 42 (S): CB 62.951 62.951 63.458 -0.507 RESID 42 (S): H 9.001 9.001 8.479 0.522 RESID 43 (G): N 130.573 130.573 115.546 15.027 RESID 43 (G): C 172.823 172.823 173.696 -0.873 RESID 43 (G): CA 45.829 45.829 44.949 0.880 RESID 43 (G): H 8.261 8.261 8.679 -0.418 RESID 44 (D): N 120.029 120.029 121.407 -1.378 RESID 44 (D): HA 4.741 4.741 4.938 -0.197 RESID 44 (D): C 176.327 176.327 176.427 -0.100 RESID 44 (D): CA 53.309 53.309 53.527 -0.218 RESID 44 (D): CB 40.067 40.067 42.209 -2.142 RESID 44 (D): H 8.583 8.583 7.691 0.892 RESID 45 (I): N 129.584 129.584 118.121 11.463 RESID 45 (I): HA 3.691 3.691 4.387 -0.696 RESID 45 (I): C 177.352 177.352 177.325 0.027 RESID 45 (I): CA 64.967 64.967 62.672 2.295 RESID 45 (I): CB 37.813 37.813 38.682 -0.869 RESID 45 (I): H 8.589 8.589 8.244 0.345 RESID 46 (S): N 117.808 117.808 116.449 1.359 RESID 46 (S): HA 4.338 4.338 4.280 0.058 RESID 46 (S): C 177.116 177.116 176.082 1.034 RESID 46 (S): CA 61.744 61.744 61.706 0.038 RESID 46 (S): CB 62.502 62.502 62.693 -0.191 RESID 46 (S): H 8.275 8.275 8.386 -0.111 RESID 47 (E): N 121.839 121.839 122.612 -0.773 RESID 47 (E): HA 4.042 4.042 4.152 -0.110 RESID 47 (E): C 178.981 178.981 177.795 1.186 RESID 47 (E): CA 59.418 59.418 59.405 0.013 RESID 47 (E): CB 29.258 29.258 29.305 -0.047 RESID 47 (E): H 7.372 7.372 7.927 -0.555 RESID 48 (A): N 122.935 122.935 120.867 2.068 RESID 48 (A): HA 3.861 3.861 4.141 -0.280 RESID 48 (A): C 178.641 178.641 179.430 -0.789 RESID 48 (A): CA 55.325 55.325 54.849 0.476 RESID 48 (A): CB 17.392 17.392 18.576 -1.185 RESID 48 (A): H 6.925 6.925 7.564 -0.639 RESID 49 (E): N 118.249 118.249 119.656 -1.407 RESID 49 (E): HA 3.613 3.613 4.095 -0.482 RESID 49 (E): C 177.879 177.879 178.782 -0.903 RESID 49 (E): CA 60.322 60.322 59.060 1.262 RESID 49 (E): CB 28.868 28.868 29.340 -0.472 RESID 49 (E): H 8.288 8.288 8.020 0.268 RESID 50 (E): N 117.450 117.450 120.839 -3.389 RESID 50 (E): HA 3.922 3.922 4.107 -0.185 RESID 50 (E): C 179.532 179.532 179.093 0.439 RESID 50 (E): CA 59.753 59.753 59.292 0.461 RESID 50 (E): CB 29.028 29.028 29.764 -0.736 RESID 50 (E): H 8.108 8.108 8.155 -0.047 RESID 51 (L): N 120.169 120.169 118.928 1.241 RESID 51 (L): HA 4.307 4.307 4.095 0.212 RESID 51 (L): C 178.285 178.285 178.597 -0.312 RESID 51 (L): CA 57.438 57.438 57.896 -0.458 RESID 51 (L): CB 40.766 40.766 41.826 -1.060 RESID 51 (L): H 7.835 7.835 8.490 -0.655 RESID 52 (A): N 121.167 121.167 122.710 -1.543 RESID 52 (A): HA 3.795 3.795 4.139 -0.344 RESID 52 (A): C 178.611 178.611 179.245 -0.634 RESID 52 (A): CA 55.647 55.647 54.915 0.732 RESID 52 (A): CB 18.176 18.176 18.674 -0.498 RESID 52 (A): H 8.286 8.286 7.903 0.383 RESID 53 (R): N 115.092 115.092 119.570 -4.478 RESID 53 (R): HA 3.727 3.727 4.283 -0.556 RESID 53 (R): C 179.136 179.136 178.007 1.129 RESID 53 (R): CA 60.608 60.608 59.562 1.046 RESID 53 (R): CB 29.520 29.520 29.749 -0.229 RESID 53 (R): H 7.957 7.957 8.098 -0.141 RESID 54 (E): N 122.263 122.263 119.249 3.014 RESID 54 (E): HA 4.064 4.064 4.109 -0.045 RESID 54 (E): C 179.159 179.159 178.802 0.357 RESID 54 (E): CA 59.418 59.418 58.526 0.892 RESID 54 (E): CB 29.888 29.888 29.531 0.357 RESID 54 (E): H 8.089 8.089 8.240 -0.151 RESID 55 (K): N 118.511 118.511 120.177 -1.666 RESID 55 (K): HA 3.810 3.810 3.994 -0.184 RESID 55 (K): C 179.078 179.078 178.863 0.215 RESID 55 (K): CA 59.810 59.810 58.961 0.849 RESID 55 (K): CB 32.743 32.743 32.300 0.443 RESID 55 (K): H 9.118 9.118 8.049 1.069 RESID 56 (F): N 119.918 119.918 116.347 3.571 RESID 56 (F): HA 3.862 3.862 4.416 -0.554 RESID 56 (F): H 8.456 8.456 8.393 0.063 RESID 57 (E): N 121.819 121.819 119.759 2.060 RESID 57 (E): HA 4.128 4.128 3.449 0.679 RESID 57 (E): C 177.889 177.889 177.379 0.510 RESID 57 (E): CA 59.238 59.238 58.416 0.822 RESID 57 (E): CB 29.483 29.483 28.966 0.517 RESID 57 (E): H 8.153 8.153 7.188 0.965 RESID 58 (K): N 115.784 115.784 117.489 -1.705 RESID 58 (K): HA 4.267 4.267 4.187 0.080 RESID 58 (K): C 176.710 176.710 176.646 0.064 RESID 58 (K): CA 56.742 56.742 57.032 -0.290 RESID 58 (K): CB 33.027 33.027 33.002 0.025 RESID 58 (K): H 7.684 7.684 7.854 -0.170 RESID 59 (G): N 130.075 130.075 108.041 22.034 RESID 59 (G): C 175.969 175.969 173.919 2.050 RESID 59 (G): CA 46.330 46.330 45.242 1.088 RESID 59 (G): H 7.644 7.644 7.200 0.444 RESID 60 (E): N 117.714 117.714 120.051 -2.337 RESID 60 (E): HA 4.339 4.339 4.513 -0.174 RESID 60 (E): C 175.359 175.359 175.596 -0.237 RESID 60 (E): CA 55.533 55.533 55.121 0.412 RESID 60 (E): CB 30.356 30.356 32.071 -1.715 RESID 60 (E): H 8.008 8.008 8.380 -0.372 RESID 61 (V): N 120.144 120.144 120.790 -0.646 RESID 61 (V): HA 4.522 4.522 4.299 0.223 RESID 61 (V): C 176.175 176.175 175.234 0.941 RESID 61 (V): CA 61.267 61.267 60.763 0.504 RESID 61 (V): CB 33.686 33.686 32.523 1.163 RESID 61 (V): H 7.745 7.745 8.367 -0.622 RESID 62 (S): N 126.283 126.283 122.225 4.058 RESID 62 (S): HA 4.644 4.644 4.495 0.149 RESID 62 (S): C 176.781 176.781 173.964 2.817 RESID 62 (S): CA 60.796 60.796 57.433 3.363 RESID 62 (S): CB 65.061 65.061 62.444 2.617 RESID 62 (S): H 11.396 11.396 8.523 2.873 RESID 63 (N): N 118.526 118.526 120.998 -2.472 RESID 63 (N): HA 4.732 4.732 4.368 0.364 RESID 63 (N): C 172.632 172.632 173.778 -1.146 RESID 63 (N): CA 54.586 54.586 53.975 0.611 RESID 63 (N): CB 39.772 39.772 37.050 2.721 RESID 63 (N): H 10.333 10.333 8.307 2.026 RESID 64 (F): N 112.992 112.992 117.834 -4.842 RESID 64 (F): HA 4.866 4.866 4.596 0.270 RESID 64 (F): C 174.310 174.310 174.969 -0.659 RESID 64 (F): CA 56.626 56.626 55.703 0.923 RESID 64 (F): CB 42.883 42.883 39.818 3.065 RESID 64 (F): H 6.971 6.971 7.848 -0.877 RESID 65 (D): HA 4.888 4.888 4.323 0.565 RESID 65 (D): C 175.049 175.049 175.191 -0.142 RESID 65 (D): CA 53.647 53.647 54.803 -1.156 RESID 65 (D): CB 41.367 41.367 41.640 -0.273 RESID 66 (D): N 119.568 119.568 117.804 1.764 RESID 66 (D): HA 4.861 4.861 4.675 0.186 RESID 66 (D): C 175.858 175.858 176.477 -0.619 RESID 66 (D): CA 52.663 52.663 53.375 -0.712 RESID 66 (D): CB 44.261 44.261 44.364 -0.103 RESID 66 (D): H 7.413 7.413 7.546 -0.133 RESID 67 (V): N 127.826 127.826 124.363 3.463 RESID 67 (V): HA 2.982 2.982 4.008 -1.026 RESID 67 (V): C 175.173 175.173 176.937 -1.764 RESID 67 (V): CA 64.211 64.211 66.314 -2.103 RESID 67 (V): CB 30.848 30.848 32.511 -1.663 RESID 67 (V): H 8.298 8.298 8.574 -0.276 RESID 68 (E): N 120.580 120.580 117.658 2.922 RESID 68 (E): HA 4.049 4.049 4.044 0.005 RESID 68 (E): C 180.052 180.052 178.829 1.223 RESID 68 (E): CA 57.858 57.858 59.585 -1.727 RESID 68 (E): CB 27.404 27.404 29.142 -1.738 RESID 68 (E): H 7.909 7.909 9.013 -1.104 RESID 69 (E): N 121.347 121.347 121.295 0.052 RESID 69 (E): HA 3.932 3.932 4.124 -0.192 RESID 69 (E): C 179.095 179.095 178.805 0.290 RESID 69 (E): CA 58.987 58.987 58.977 0.010 RESID 69 (E): CB 29.520 29.520 29.834 -0.314 RESID 69 (E): H 7.669 7.669 8.092 -0.423 RESID 70 (L): N 120.330 120.330 120.651 -0.321 RESID 70 (L): HA 2.945 2.945 3.938 -0.993 RESID 70 (L): C 177.014 177.014 178.830 -1.816 RESID 70 (L): CA 57.479 57.479 58.196 -0.716 RESID 70 (L): CB 40.244 40.244 41.920 -1.676 RESID 70 (L): H 7.184 7.184 8.393 -1.209 RESID 71 (V): N 118.625 118.625 115.893 2.732 RESID 71 (V): HA 3.070 3.070 3.656 -0.586 RESID 71 (V): C 177.049 177.049 177.923 -0.874 RESID 71 (V): CA 67.888 67.888 66.456 1.432 RESID 71 (V): CB 31.395 31.395 30.535 0.860 RESID 71 (V): H 8.262 8.262 8.340 -0.078 RESID 72 (K): N 116.770 116.770 120.038 -3.268 RESID 72 (K): HA 3.837 3.837 3.987 -0.150 RESID 72 (K): C 179.439 179.439 179.080 0.359 RESID 72 (K): CA 59.954 59.954 59.796 0.158 RESID 72 (K): CB 32.619 32.619 32.126 0.493 RESID 72 (K): H 7.791 7.791 7.961 -0.170 RESID 73 (K): N 121.221 121.221 117.777 3.444 RESID 73 (K): HA 4.216 4.216 4.148 0.068 RESID 73 (K): C 177.539 177.539 178.931 -1.392 RESID 73 (K): CA 57.324 57.324 58.949 -1.625 RESID 73 (K): CB 31.906 31.906 32.288 -0.382 RESID 73 (K): H 7.796 7.796 7.970 -0.174 RESID 74 (V): N 119.691 119.691 120.929 -1.238 RESID 74 (V): HA 3.415 3.415 3.815 -0.400 RESID 74 (V): C 177.638 177.638 178.265 -0.627 RESID 74 (V): CA 66.863 66.863 66.483 0.380 RESID 74 (V): H 8.445 8.445 7.988 0.457 RESID 75 (V): N 120.095 120.095 120.503 -0.408 RESID 75 (V): HA 3.352 3.352 3.760 -0.408 RESID 75 (V): C 177.621 177.621 177.264 0.357 RESID 75 (V): CA 67.759 67.759 66.225 1.534 RESID 75 (V): CB 29.156 29.156 31.587 -2.431 RESID 75 (V): H 8.521 8.521 8.574 -0.053 RESID 76 (A): N 120.276 120.276 122.629 -2.353 RESID 76 (A): HA 4.191 4.191 4.091 0.100 RESID 76 (A): C 181.968 181.968 179.569 2.399 RESID 76 (A): CA 55.481 55.481 55.635 -0.154 RESID 76 (A): CB 18.395 18.395 18.152 0.243 RESID 76 (A): H 7.839 7.839 8.119 -0.280 RESID 77 (V): N 114.746 114.746 115.705 -0.959 RESID 77 (V): HA 4.018 4.018 3.720 0.298 RESID 77 (V): C 178.133 178.133 177.357 0.776 RESID 77 (V): CA 65.530 65.530 65.857 -0.327 RESID 77 (V): CB 30.943 30.943 31.634 -0.691 RESID 77 (V): H 8.662 8.662 8.016 0.646 RESID 78 (C): N 119.096 119.096 119.535 -0.439 RESID 78 (C): HA 3.991 3.991 3.952 0.039 RESID 78 (C): C 177.621 177.621 176.777 0.844 RESID 78 (C): CA 64.776 64.776 63.071 1.705 RESID 78 (C): CB 27.340 27.340 27.489 -0.149 RESID 78 (C): H 7.740 7.740 7.884 -0.144 RESID 79 (E): N 118.797 118.797 119.014 -0.217 RESID 79 (E): HA 4.036 4.036 4.138 -0.102 RESID 79 (E): C 179.135 179.135 179.817 -0.682 RESID 79 (E): CA 58.900 58.900 59.311 -0.411 RESID 79 (E): CB 29.710 29.710 29.455 0.255 RESID 79 (E): H 8.106 8.106 8.105 0.001 RESID 80 (E): N 119.483 119.483 120.147 -0.664 RESID 80 (E): HA 3.621 3.621 4.136 -0.515 RESID 80 (E): C 177.433 177.433 178.515 -1.082 RESID 80 (E): CA 58.711 58.711 58.646 0.065 RESID 80 (E): CB 30.658 30.658 29.342 1.316 RESID 80 (E): H 8.167 8.167 8.298 -0.131 RESID 81 (L): N 117.475 117.475 117.364 0.111 RESID 81 (L): HA 4.652 4.652 4.293 0.359 RESID 81 (L): C 177.355 177.355 177.035 0.320 RESID 81 (L): CA 54.409 54.409 54.770 -0.361 RESID 81 (L): CB 41.453 41.453 42.533 -1.080 RESID 81 (L): H 8.145 8.145 7.749 0.396 RESID 82 (G): N 127.998 127.998 107.115 20.883 RESID 82 (G): C 175.024 175.024 173.691 1.333 RESID 82 (G): CA 47.639 47.639 45.869 1.770 RESID 82 (G): H 7.218 7.218 7.857 -0.639 RESID 83 (A): N 126.068 126.068 121.653 4.415 RESID 83 (A): HA 4.501 4.501 4.796 -0.295 RESID 83 (A): C 177.567 177.567 175.842 1.725 RESID 83 (A): CA 52.104 52.104 50.827 1.278 RESID 83 (A): CB 20.574 20.574 21.549 -0.975 RESID 83 (A): H 8.202 8.202 7.425 0.777 RESID 84 (E): N 118.661 118.661 121.457 -2.796 RESID 84 (E): HA 4.252 4.252 4.674 -0.422 RESID 84 (E): C 175.915 175.915 175.212 0.703 RESID 84 (E): CA 58.671 58.671 56.183 2.488 RESID 84 (E): CB 30.666 30.666 30.942 -0.276 RESID 84 (E): H 9.004 9.004 8.981 0.023 RESID 85 (E): N 111.162 111.162 117.617 -6.455 RESID 85 (E): HA 3.881 3.881 4.311 -0.430 RESID 85 (E): C 173.815 173.815 174.068 -0.253 RESID 85 (E): CA 53.657 53.657 55.901 -2.244 RESID 85 (E): CB 32.364 32.364 30.910 1.454 RESID 85 (E): H 7.318 7.318 7.950 -0.632 RESID 86 (C): N 122.106 122.106 121.185 0.921 RESID 86 (C): HA 4.078 4.078 4.898 -0.820 RESID 86 (C): C 177.088 177.088 175.498 1.590 RESID 86 (C): CA 59.470 59.470 56.500 2.970 RESID 86 (C): CB 29.441 29.441 25.961 3.480 RESID 86 (C): H 8.035 8.035 8.473 -0.438 RESID 87 (F): N 129.406 129.406 124.286 5.120 RESID 87 (F): HA 4.492 4.492 4.268 0.224 RESID 87 (F): C 176.921 176.921 177.090 -0.169 RESID 87 (F): CA 59.597 59.597 60.500 -0.903 RESID 87 (F): CB 38.939 38.939 38.706 0.233 RESID 87 (F): H 8.292 8.292 8.658 -0.366 RESID 88 (S): N 118.356 118.356 116.884 1.472 RESID 88 (S): HA 4.131 4.131 4.108 0.023 RESID 88 (S): C 174.940 174.940 176.333 -1.393 RESID 88 (S): CA 60.832 60.832 61.193 -0.361 RESID 88 (S): CB 62.143 62.143 61.506 0.637 RESID 88 (S): H 8.436 8.436 8.228 0.208 RESID 89 (C): N 125.476 125.476 120.313 5.163 RESID 89 (C): HA 4.113 4.113 4.184 -0.071 RESID 89 (C): C 174.660 174.660 175.821 -1.161 RESID 89 (C): CA 63.763 63.763 61.574 2.189 RESID 89 (C): CB 30.435 30.435 26.484 3.951 RESID 89 (C): H 7.699 7.699 8.058 -0.359 RESID 90 (D): N 119.756 119.756 119.254 0.502 RESID 90 (D): HA 4.517 4.517 4.966 -0.449 RESID 90 (D): C 175.429 175.429 176.086 -0.657 RESID 90 (D): CA 54.042 54.042 53.960 0.082 RESID 90 (D): CB 42.007 42.007 42.153 -0.145 RESID 90 (D): H 7.569 7.569 8.175 -0.606 RESID 91 (F): N 120.531 120.531 119.322 1.209 RESID 91 (F): HA 4.629 4.629 4.495 0.134 RESID 91 (F): C 174.893 174.893 175.358 -0.465 RESID 91 (F): CA 57.260 57.260 56.662 0.598 RESID 91 (F): CB 39.545 39.545 39.442 0.103 RESID 91 (F): H 7.910 7.910 7.973 -0.063 N HA C CA CB H RESID 18 (A): -5.708 ----- ----- 0.206 0.622 -0.247 RESID 19 (V): ----- ----- 0.094 0.992 -0.123 ----- RESID 20 (Y): -1.201 -0.102 1.472 2.023 -0.373 -0.133 RESID 21 (I): 2.633 -0.055 -1.393 3.286 0.776 -0.189 RESID 22 (A): -0.125 -0.187 0.297 -0.060 0.426 -0.124 RESID 23 (I): 6.163 0.499 2.936 -0.299 -0.033 0.306 RESID 24 (E): 3.518 -0.198 0.983 -5.538 -0.255 0.312 RESID 25 (A): -2.516 0.030 0.602 -0.466 0.120 0.428 RESID 26 (G): 26.539 ----- -1.346 0.128 ----- 0.806 RESID 27 (T): 4.521 0.007 2.773 2.547 -18.531 -0.497 RESID 28 (L): 0.129 0.703 -0.248 -1.698 0.901 -0.352 RESID 29 (A): -1.051 -0.162 -0.826 0.735 2.460 0.977 RESID 30 (E): -0.481 0.466 1.947 -0.598 2.478 0.290 RESID 31 (C): 7.946 -0.111 0.250 2.557 0.367 0.137 RESID 32 (E): 2.519 -0.100 1.527 1.008 1.460 0.084 RESID 33 (V): 3.006 -0.215 1.799 1.265 1.121 1.519 RESID 34 (H): 8.203 -0.256 -1.222 2.901 -0.288 1.391 RESID 35 (E): -3.333 -0.215 1.774 0.878 -0.275 -0.757 RESID 36 (G): 2.034 ----- -1.472 0.061 ----- 1.612 RESID 37 (T): -3.840 -0.334 -0.963 0.279 -0.094 -0.019 RESID 38 (Y): 0.243 0.924 0.626 -1.262 -0.723 -0.029 RESID 39 (F): 0.287 0.098 0.670 -1.795 -1.123 -0.236 RESID 40 (S): -5.026 -0.089 -1.481 4.009 -1.110 1.058 RESID 41 (D): 1.192 0.489 0.266 -0.450 -0.051 0.253 RESID 42 (S): -3.799 0.078 1.521 -0.081 -0.507 0.522 RESID 43 (G): 15.027 ----- -0.873 0.880 ----- -0.418 RESID 44 (D): -1.378 -0.197 -0.100 -0.218 -2.142 0.892 RESID 45 (I): 11.463 -0.696 0.027 2.295 -0.869 0.345 RESID 46 (S): 1.359 0.058 1.034 0.038 -0.191 -0.111 RESID 47 (E): -0.773 -0.110 1.186 0.013 -0.047 -0.555 RESID 48 (A): 2.068 -0.280 -0.789 0.476 -1.185 -0.639 RESID 49 (E): -1.407 -0.482 -0.903 1.262 -0.472 0.268 RESID 50 (E): -3.389 -0.185 0.439 0.461 -0.736 -0.047 RESID 51 (L): 1.241 0.212 -0.312 -0.458 -1.060 -0.655 RESID 52 (A): -1.543 -0.344 -0.634 0.732 -0.498 0.383 RESID 53 (R): -4.478 -0.556 1.129 1.046 -0.229 -0.141 RESID 54 (E): 3.014 -0.045 0.357 0.892 0.357 -0.151 RESID 55 (K): -1.666 -0.184 0.215 0.849 0.443 1.069 RESID 56 (F): 3.571 -0.554 ----- ----- ----- 0.063 RESID 57 (E): 2.060 0.679 0.510 0.822 0.517 0.965 RESID 58 (K): -1.705 0.080 0.064 -0.290 0.025 -0.170 RESID 59 (G): 22.034 ----- 2.050 1.088 ----- 0.444 RESID 60 (E): -2.337 -0.174 -0.237 0.412 -1.715 -0.372 RESID 61 (V): -0.646 0.223 0.941 0.504 1.163 -0.622 RESID 62 (S): 4.058 0.149 2.817 3.363 2.617 2.873 RESID 63 (N): -2.472 0.364 -1.146 0.611 2.721 2.026 RESID 64 (F): -4.842 0.270 -0.659 0.923 3.065 -0.877 RESID 65 (D): ----- 0.565 -0.142 -1.156 -0.273 ----- RESID 66 (D): 1.764 0.186 -0.619 -0.712 -0.103 -0.133 RESID 67 (V): 3.463 -1.026 -1.764 -2.103 -1.663 -0.276 RESID 68 (E): 2.922 0.005 1.223 -1.727 -1.738 -1.104 RESID 69 (E): 0.052 -0.192 0.290 0.010 -0.314 -0.423 RESID 70 (L): -0.321 -0.993 -1.816 -0.716 -1.676 -1.209 RESID 71 (V): 2.732 -0.586 -0.874 1.432 0.860 -0.078 RESID 72 (K): -3.268 -0.150 0.359 0.158 0.493 -0.170 RESID 73 (K): 3.444 0.068 -1.392 -1.625 -0.382 -0.174 RESID 74 (V): -1.238 -0.400 -0.627 0.380 ----- 0.457 RESID 75 (V): -0.408 -0.408 0.357 1.534 -2.431 -0.053 RESID 76 (A): -2.353 0.100 2.399 -0.154 0.243 -0.280 RESID 77 (V): -0.959 0.298 0.776 -0.327 -0.691 0.646 RESID 78 (C): -0.439 0.039 0.844 1.705 -0.149 -0.144 RESID 79 (E): -0.217 -0.102 -0.682 -0.411 0.255 0.001 RESID 80 (E): -0.664 -0.515 -1.082 0.065 1.316 -0.131 RESID 81 (L): 0.111 0.359 0.320 -0.361 -1.080 0.396 RESID 82 (G): 20.883 ----- 1.333 1.770 ----- -0.639 RESID 83 (A): 4.415 -0.295 1.725 1.278 -0.975 0.777 RESID 84 (E): -2.796 -0.422 0.703 2.488 -0.276 0.023 RESID 85 (E): -6.455 -0.430 -0.253 -2.244 1.454 -0.632 RESID 86 (C): 0.921 -0.820 1.590 2.970 3.480 -0.438 RESID 87 (F): 5.120 0.224 -0.169 -0.903 0.233 -0.366 RESID 88 (S): 1.472 0.023 -1.393 -0.361 0.637 0.208 RESID 89 (C): 5.163 -0.071 -1.161 2.189 3.951 -0.359 RESID 90 (D): 0.502 -0.449 -0.657 0.082 -0.145 -0.606 RESID 91 (F): 1.209 0.134 -0.465 0.598 0.103 -0.063 DATA CS_STAT_INFO N RMS: 6.054 ppm Count: 72 Average Difference: -1.613 +/- 5.876 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 77 Average Difference: 0.047 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 1.192 ppm Count: 73 Average Difference: -0.220 +/- 1.179 ppm DATA CS_STAT_INFO CA RMS: 1.545 ppm Count: 73 Average Difference: -0.413 +/- 1.499 ppm DATA CS_STAT_INFO CB RMS: 2.600 ppm Count: 67 Average Difference: 0.147 +/- 2.616 ppm DATA CS_STAT_INFO HN RMS: 0.709 ppm Count: 72 Average Difference: -0.096 +/- 0.707 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 17 (E): C 178.498 178.498 177.538 0.960 RESID 18 (A): N 117.689 117.689 123.682 -5.993 RESID 18 (A): CA 55.374 55.374 55.593 -0.219 RESID 18 (A): CB 18.425 18.425 18.201 0.224 RESID 18 (A): H 8.085 8.085 8.209 -0.124 RESID 19 (V): C 177.450 177.450 177.265 0.185 RESID 19 (V): CA 66.812 66.812 66.063 0.749 RESID 19 (V): CB 31.269 31.269 31.858 -0.590 RESID 20 (Y): N 116.865 116.865 118.472 -1.607 RESID 20 (Y): HA 4.125 4.125 4.207 -0.082 RESID 20 (Y): C 179.914 179.914 178.648 1.266 RESID 20 (Y): CA 62.330 62.330 59.934 2.396 RESID 20 (Y): CB 37.182 37.182 37.456 -0.274 RESID 20 (Y): H 8.138 8.138 8.156 -0.018 RESID 21 (I): N 122.973 122.973 119.932 3.041 RESID 21 (I): HA 3.658 3.658 3.709 -0.051 RESID 21 (I): C 176.306 176.306 178.036 -1.730 RESID 21 (I): CA 66.099 66.099 63.424 2.675 RESID 21 (I): CB 37.886 37.886 37.237 0.649 RESID 21 (I): H 8.112 8.112 8.250 -0.138 RESID 22 (A): N 122.302 122.302 122.291 0.011 RESID 22 (A): HA 3.847 3.847 4.089 -0.242 RESID 22 (A): C 179.987 179.987 180.552 -0.565 RESID 22 (A): CA 55.184 55.184 55.260 -0.076 RESID 22 (A): CB 18.934 18.934 18.540 0.394 RESID 22 (A): H 7.839 7.839 8.021 -0.182 RESID 23 (I): N 119.408 119.408 117.926 1.482 RESID 23 (I): HA 4.370 4.370 3.885 0.485 RESID 23 (I): C 180.184 180.184 175.934 4.250 RESID 23 (I): CA 63.705 63.705 63.580 0.125 RESID 23 (I): CB 38.342 38.342 37.701 0.641 RESID 23 (I): H 8.328 8.328 8.486 -0.158 RESID 24 (E): N 125.684 125.684 118.127 7.557 RESID 24 (E): HA 3.888 3.888 4.346 -0.458 RESID 24 (E): C 178.861 178.861 176.749 2.112 RESID 24 (E): CA 52.588 52.588 56.453 -3.865 RESID 24 (E): CB 29.086 29.086 29.530 -0.445 RESID 24 (E): H 8.344 8.344 7.967 0.377 RESID 25 (A): N 117.589 117.589 120.927 -3.338 RESID 25 (A): HA 4.192 4.192 4.286 -0.094 RESID 25 (A): C 177.866 177.866 177.888 -0.022 RESID 25 (A): CA 52.460 52.460 52.938 -0.478 RESID 25 (A): CB 19.331 19.331 18.835 0.496 RESID 25 (A): H 8.228 8.228 7.630 0.598 RESID 26 (G): N 129.923 129.923 104.352 25.571 RESID 26 (G): C 173.535 173.535 175.566 -2.031 RESID 26 (G): CA 44.787 44.787 44.786 0.001 RESID 26 (G): H 8.189 8.189 7.688 0.501 RESID 27 (T): N 119.446 119.446 118.508 0.938 RESID 27 (T): HA 4.445 4.445 4.028 0.417 RESID 27 (T): C 176.521 176.521 174.476 2.045 RESID 27 (T): CA 66.568 66.568 66.812 -0.244 RESID 27 (T): CB 51.731 51.731 69.463 -17.732 RESID 27 (T): H 7.919 7.919 8.122 -0.203 RESID 28 (L): N 119.632 119.632 113.490 6.142 RESID 28 (L): HA 5.013 5.013 4.582 0.431 RESID 28 (L): C 173.798 173.798 174.055 -0.257 RESID 28 (L): CA 52.000 52.000 53.243 -1.243 RESID 28 (L): CB 46.821 46.821 44.847 1.974 RESID 28 (L): H 7.026 7.026 7.377 -0.351 RESID 29 (A): N 121.053 121.053 120.025 1.028 RESID 29 (A): HA 4.392 4.392 4.663 -0.271 RESID 29 (A): C 173.471 173.471 174.252 -0.781 RESID 29 (A): CA 50.683 50.683 49.966 0.717 RESID 29 (A): CB 22.970 22.970 21.595 1.375 RESID 29 (A): H 8.856 8.856 7.883 0.973 RESID 30 (E): N 119.234 119.234 116.379 2.855 RESID 30 (E): HA 4.799 4.799 4.479 0.320 RESID 30 (E): C 176.292 176.292 174.682 1.610 RESID 30 (E): CA 53.461 53.461 54.937 -1.476 RESID 30 (E): CB 33.135 33.135 31.529 1.606 RESID 30 (E): H 8.244 8.244 8.108 0.136 RESID 31 (C): N 129.774 129.774 122.766 7.008 RESID 31 (C): HA 4.312 4.312 4.410 -0.098 RESID 31 (C): C 175.519 175.519 176.319 -0.800 RESID 31 (C): CA 61.544 61.544 60.218 1.326 RESID 31 (C): CB 28.588 28.588 27.469 1.119 RESID 31 (C): H 8.586 8.586 8.830 -0.244 RESID 32 (E): N 126.867 126.867 127.390 -0.523 RESID 32 (E): HA 4.089 4.089 4.109 -0.020 RESID 32 (E): C 177.061 177.061 175.841 1.220 RESID 32 (E): CA 58.728 58.728 58.382 0.346 RESID 32 (E): CB 30.433 30.433 29.096 1.337 RESID 32 (E): H 8.756 8.756 8.856 -0.100 RESID 33 (V): N 122.528 122.528 114.393 8.135 RESID 33 (V): HA 3.818 3.818 4.280 -0.462 RESID 33 (V): C 176.434 176.434 175.338 1.096 RESID 33 (V): CA 64.132 64.132 61.959 2.174 RESID 33 (V): CB 33.744 33.744 31.892 1.851 RESID 33 (V): H 8.935 8.935 7.760 1.175 RESID 34 (H): N 126.015 126.015 121.242 4.773 RESID 34 (H): HA 4.575 4.575 4.719 -0.144 RESID 34 (H): C 173.077 173.077 174.241 -1.164 RESID 34 (H): CA 56.635 56.635 54.127 2.508 RESID 34 (H): CB 28.789 28.789 28.702 0.087 RESID 34 (H): H 8.834 8.834 7.560 1.274 RESID 35 (E): N 122.059 122.059 125.406 -3.347 RESID 35 (E): HA 4.097 4.097 4.176 -0.079 RESID 35 (E): C 178.839 178.839 177.254 1.585 RESID 35 (E): CA 58.068 58.068 57.699 0.369 RESID 35 (E): CB 29.733 29.733 29.849 -0.116 RESID 35 (E): H 7.643 7.643 8.459 -0.816 RESID 36 (G): N 114.969 114.969 113.691 1.278 RESID 36 (G): C 173.165 173.165 174.297 -1.132 RESID 36 (G): CA 44.986 44.986 45.154 -0.168 RESID 36 (G): H 10.615 10.615 8.846 1.769 RESID 37 (T): N 116.476 116.476 117.267 -0.791 RESID 37 (T): HA 4.466 4.466 4.484 -0.018 RESID 37 (T): C 172.121 172.121 173.100 -0.979 RESID 37 (T): CA 62.490 62.490 62.795 -0.305 RESID 37 (T): CB 68.752 68.752 69.871 -1.119 RESID 37 (T): H 7.669 7.669 7.651 0.018 RESID 38 (Y): N 124.951 124.951 122.706 2.245 RESID 38 (Y): HA 5.635 5.635 4.683 0.952 RESID 38 (Y): C 174.538 174.538 173.921 0.617 RESID 38 (Y): CA 56.001 56.001 57.681 -1.680 RESID 38 (Y): CB 42.611 42.611 42.821 -0.210 RESID 38 (Y): H 8.622 8.622 8.464 0.158 RESID 39 (F): N 115.194 115.194 115.204 -0.010 RESID 39 (F): HA 5.084 5.084 5.201 -0.117 RESID 39 (F): C 173.379 173.379 173.279 0.100 RESID 39 (F): CA 55.938 55.938 57.453 -1.514 RESID 39 (F): CB 39.220 39.220 40.827 -1.607 RESID 39 (F): H 8.483 8.483 8.825 -0.342 RESID 40 (S): N 114.429 114.429 119.182 -4.753 RESID 40 (S): HA 4.341 4.341 4.555 -0.214 RESID 40 (S): C 173.355 173.355 174.408 -1.053 RESID 40 (S): CA 60.726 60.726 57.003 3.723 RESID 40 (S): CB 63.544 63.544 64.691 -1.147 RESID 40 (S): H 9.519 9.519 8.610 0.909 RESID 41 (D): N 125.551 125.551 123.339 2.212 RESID 41 (D): HA 4.913 4.913 4.548 0.365 RESID 41 (D): C 176.230 176.230 176.231 -0.001 RESID 41 (D): CA 53.739 53.739 55.507 -1.768 RESID 41 (D): CB 39.725 39.725 41.077 -1.351 RESID 41 (D): H 8.431 8.431 8.332 0.099 RESID 42 (S): N 114.674 114.674 120.657 -5.983 RESID 42 (S): HA 4.370 4.370 4.315 0.055 RESID 42 (S): C 177.229 177.229 175.883 1.346 RESID 42 (S): CA 59.770 59.770 59.472 0.298 RESID 42 (S): CB 62.951 62.951 63.547 -0.596 RESID 42 (S): H 9.001 9.001 7.946 1.055 RESID 43 (G): N 130.573 130.573 114.698 15.875 RESID 43 (G): C 172.823 172.823 173.736 -0.913 RESID 43 (G): CA 45.829 45.829 44.964 0.865 RESID 43 (G): H 8.261 8.261 9.097 -0.836 RESID 44 (D): N 120.029 120.029 121.127 -1.098 RESID 44 (D): HA 4.741 4.741 4.976 -0.235 RESID 44 (D): C 176.327 176.327 175.619 0.708 RESID 44 (D): CA 53.309 53.309 53.609 -0.300 RESID 44 (D): CB 40.067 40.067 42.063 -1.996 RESID 44 (D): H 8.583 8.583 7.804 0.779 RESID 45 (I): N 129.584 129.584 123.165 6.419 RESID 45 (I): HA 3.691 3.691 3.884 -0.193 RESID 45 (I): C 177.352 177.352 177.673 -0.321 RESID 45 (I): CA 64.967 64.967 63.618 1.349 RESID 45 (I): CB 37.813 37.813 38.173 -0.360 RESID 45 (I): H 8.589 8.589 8.515 0.074 RESID 46 (S): N 117.808 117.808 115.777 2.031 RESID 46 (S): HA 4.338 4.338 4.247 0.091 RESID 46 (S): C 177.116 177.116 176.339 0.777 RESID 46 (S): CA 61.744 61.744 61.204 0.540 RESID 46 (S): CB 62.502 62.502 62.285 0.216 RESID 46 (S): H 8.275 8.275 8.540 -0.265 RESID 47 (E): N 121.839 121.839 121.549 0.290 RESID 47 (E): HA 4.042 4.042 4.070 -0.028 RESID 47 (E): C 178.981 178.981 177.963 1.018 RESID 47 (E): CA 59.418 59.418 59.097 0.321 RESID 47 (E): CB 29.258 29.258 29.154 0.104 RESID 47 (E): H 7.372 7.372 7.719 -0.347 RESID 48 (A): N 122.935 122.935 122.789 0.146 RESID 48 (A): HA 3.861 3.861 4.079 -0.218 RESID 48 (A): C 178.641 178.641 180.018 -1.377 RESID 48 (A): CA 55.325 55.325 55.010 0.315 RESID 48 (A): CB 17.392 17.392 18.265 -0.873 RESID 48 (A): H 6.925 6.925 7.764 -0.839 RESID 49 (E): N 118.249 118.249 118.828 -0.579 RESID 49 (E): HA 3.613 3.613 3.966 -0.353 RESID 49 (E): C 177.879 177.879 179.078 -1.199 RESID 49 (E): CA 60.322 60.322 59.099 1.223 RESID 49 (E): CB 28.868 28.868 29.369 -0.501 RESID 49 (E): H 8.288 8.288 7.830 0.458 RESID 50 (E): N 117.450 117.450 120.892 -3.442 RESID 50 (E): HA 3.922 3.922 4.052 -0.130 RESID 50 (E): C 179.532 179.532 179.113 0.419 RESID 50 (E): CA 59.753 59.753 59.106 0.647 RESID 50 (E): CB 29.028 29.028 29.319 -0.291 RESID 50 (E): H 8.108 8.108 7.949 0.159 RESID 51 (L): N 120.169 120.169 119.066 1.103 RESID 51 (L): HA 4.307 4.307 4.291 0.016 RESID 51 (L): C 178.285 178.285 179.227 -0.942 RESID 51 (L): CA 57.438 57.438 57.886 -0.448 RESID 51 (L): CB 40.766 40.766 41.710 -0.944 RESID 51 (L): H 7.835 7.835 8.509 -0.674 RESID 52 (A): N 121.167 121.167 122.498 -1.331 RESID 52 (A): HA 3.795 3.795 4.095 -0.300 RESID 52 (A): C 178.611 178.611 179.894 -1.283 RESID 52 (A): CA 55.647 55.647 54.935 0.712 RESID 52 (A): CB 18.176 18.176 18.232 -0.056 RESID 52 (A): H 8.286 8.286 8.095 0.191 RESID 53 (R): N 115.092 115.092 118.988 -3.896 RESID 53 (R): HA 3.727 3.727 4.057 -0.330 RESID 53 (R): C 179.136 179.136 178.776 0.360 RESID 53 (R): CA 60.608 60.608 58.980 1.628 RESID 53 (R): CB 29.520 29.520 29.954 -0.434 RESID 53 (R): H 7.957 7.957 8.552 -0.595 RESID 54 (E): N 122.263 122.263 120.649 1.614 RESID 54 (E): HA 4.064 4.064 4.296 -0.232 RESID 54 (E): C 179.159 179.159 178.978 0.181 RESID 54 (E): CA 59.418 59.418 59.657 -0.239 RESID 54 (E): CB 29.888 29.888 29.549 0.339 RESID 54 (E): H 8.089 8.089 8.168 -0.079 RESID 55 (K): N 118.511 118.511 119.846 -1.335 RESID 55 (K): HA 3.810 3.810 4.126 -0.316 RESID 55 (K): C 179.078 179.078 178.233 0.845 RESID 55 (K): CA 59.810 59.810 58.375 1.435 RESID 55 (K): CB 32.743 32.743 32.072 0.671 RESID 55 (K): H 9.118 9.118 8.303 0.815 RESID 56 (F): N 119.918 119.918 119.689 0.229 RESID 56 (F): HA 3.862 3.862 4.329 -0.467 RESID 56 (F): H 8.456 8.456 8.526 -0.070 RESID 57 (E): N 121.819 121.819 118.504 3.315 RESID 57 (E): HA 4.128 4.128 4.245 -0.117 RESID 57 (E): C 177.889 177.889 178.916 -1.027 RESID 57 (E): CA 59.238 59.238 59.060 0.178 RESID 57 (E): CB 29.483 29.483 29.495 -0.012 RESID 57 (E): H 8.153 8.153 8.676 -0.523 RESID 58 (K): N 115.784 115.784 117.639 -1.855 RESID 58 (K): HA 4.267 4.267 4.280 -0.013 RESID 58 (K): C 176.710 176.710 176.275 0.435 RESID 58 (K): CA 56.742 56.742 56.165 0.577 RESID 58 (K): CB 33.027 33.027 32.826 0.201 RESID 58 (K): H 7.684 7.684 7.969 -0.285 RESID 59 (G): N 130.075 130.075 108.073 22.002 RESID 59 (G): C 175.969 175.969 172.925 3.044 RESID 59 (G): CA 46.330 46.330 44.931 1.399 RESID 59 (G): H 7.644 7.644 7.574 0.070 RESID 60 (E): N 117.714 117.714 123.634 -5.920 RESID 60 (E): HA 4.339 4.339 3.826 0.513 RESID 60 (E): C 175.359 175.359 175.679 -0.320 RESID 60 (E): CA 55.533 55.533 56.507 -0.974 RESID 60 (E): CB 30.356 30.356 30.081 0.275 RESID 60 (E): H 8.008 8.008 8.208 -0.200 RESID 61 (V): N 120.144 120.144 118.255 1.889 RESID 61 (V): HA 4.522 4.522 3.963 0.559 RESID 61 (V): C 176.175 176.175 176.674 -0.499 RESID 61 (V): CA 61.267 61.267 61.830 -0.563 RESID 61 (V): CB 33.686 33.686 32.759 0.927 RESID 61 (V): H 7.745 7.745 7.562 0.183 RESID 62 (S): N 126.283 126.283 118.317 7.966 RESID 62 (S): HA 4.644 4.644 4.258 0.386 RESID 62 (S): C 176.781 176.781 175.674 1.107 RESID 62 (S): CA 60.796 60.796 61.009 -0.213 RESID 62 (S): CB 65.061 65.061 63.046 2.015 RESID 62 (S): H 11.396 11.396 8.643 2.753 RESID 63 (N): N 118.526 118.526 117.506 1.020 RESID 63 (N): HA 4.732 4.732 4.536 0.196 RESID 63 (N): C 172.632 172.632 174.839 -2.207 RESID 63 (N): CA 54.586 54.586 54.468 0.118 RESID 63 (N): CB 39.772 39.772 38.409 1.363 RESID 63 (N): H 10.333 10.333 8.276 2.057 RESID 64 (F): N 112.992 112.992 117.133 -4.141 RESID 64 (F): HA 4.866 4.866 4.153 0.713 RESID 64 (F): C 174.310 174.310 174.018 0.292 RESID 64 (F): CA 56.626 56.626 58.154 -1.528 RESID 64 (F): CB 42.883 42.883 37.147 5.736 RESID 64 (F): H 6.971 6.971 7.484 -0.513 RESID 65 (D): HA 4.888 4.888 4.406 0.482 RESID 65 (D): C 175.049 175.049 175.854 -0.805 RESID 65 (D): CA 53.647 53.647 53.986 -0.339 RESID 65 (D): CB 41.367 41.367 41.605 -0.238 RESID 66 (D): N 119.568 119.568 120.206 -0.638 RESID 66 (D): HA 4.861 4.861 4.539 0.322 RESID 66 (D): C 175.858 175.858 177.185 -1.327 RESID 66 (D): CA 52.663 52.663 54.444 -1.781 RESID 66 (D): CB 44.261 44.261 41.877 2.384 RESID 66 (D): H 7.413 7.413 8.456 -1.043 RESID 67 (V): N 127.826 127.826 125.397 2.429 RESID 67 (V): HA 2.982 2.982 2.766 0.216 RESID 67 (V): C 175.173 175.173 177.065 -1.892 RESID 67 (V): CA 64.211 64.211 66.002 -1.791 RESID 67 (V): CB 30.848 30.848 32.063 -1.215 RESID 67 (V): H 8.298 8.298 8.565 -0.267 RESID 68 (E): N 120.580 120.580 119.140 1.440 RESID 68 (E): HA 4.049 4.049 3.779 0.270 RESID 68 (E): C 180.052 180.052 178.272 1.780 RESID 68 (E): CA 57.858 57.858 60.194 -2.336 RESID 68 (E): CB 27.404 27.404 29.108 -1.704 RESID 68 (E): H 7.909 7.909 8.659 -0.750 RESID 69 (E): N 121.347 121.347 119.855 1.492 RESID 69 (E): HA 3.932 3.932 4.108 -0.176 RESID 69 (E): C 179.095 179.095 178.543 0.552 RESID 69 (E): CA 58.987 58.987 58.768 0.219 RESID 69 (E): CB 29.520 29.520 28.905 0.615 RESID 69 (E): H 7.669 7.669 8.242 -0.573 RESID 70 (L): N 120.330 120.330 121.630 -1.300 RESID 70 (L): HA 2.945 2.945 4.111 -1.166 RESID 70 (L): C 177.014 177.014 178.844 -1.830 RESID 70 (L): CA 57.479 57.479 58.114 -0.635 RESID 70 (L): CB 40.244 40.244 41.776 -1.532 RESID 70 (L): H 7.184 7.184 8.154 -0.970 RESID 71 (V): N 118.625 118.625 114.820 3.805 RESID 71 (V): HA 3.070 3.070 3.444 -0.374 RESID 71 (V): C 177.049 177.049 177.455 -0.406 RESID 71 (V): CA 67.888 67.888 66.626 1.262 RESID 71 (V): CB 31.395 31.395 31.071 0.324 RESID 71 (V): H 8.262 8.262 8.496 -0.234 RESID 72 (K): N 116.770 116.770 119.941 -3.171 RESID 72 (K): HA 3.837 3.837 3.948 -0.111 RESID 72 (K): C 179.439 179.439 178.718 0.721 RESID 72 (K): CA 59.954 59.954 59.736 0.218 RESID 72 (K): CB 32.619 32.619 32.120 0.499 RESID 72 (K): H 7.791 7.791 7.967 -0.176 RESID 73 (K): N 121.221 121.221 119.215 2.006 RESID 73 (K): HA 4.216 4.216 4.106 0.110 RESID 73 (K): C 177.539 177.539 178.967 -1.428 RESID 73 (K): CA 57.324 57.324 59.061 -1.737 RESID 73 (K): CB 31.906 31.906 32.351 -0.445 RESID 73 (K): H 7.796 7.796 7.698 0.098 RESID 74 (V): N 119.691 119.691 121.207 -1.516 RESID 74 (V): HA 3.415 3.415 3.700 -0.285 RESID 74 (V): C 177.638 177.638 177.606 0.032 RESID 74 (V): CA 66.863 66.863 67.505 -0.642 RESID 74 (V): H 8.445 8.445 8.238 0.207 RESID 75 (V): N 120.095 120.095 120.259 -0.164 RESID 75 (V): HA 3.352 3.352 3.686 -0.334 RESID 75 (V): C 177.621 177.621 176.958 0.663 RESID 75 (V): CA 67.759 67.759 64.618 3.141 RESID 75 (V): CB 29.156 29.156 30.991 -1.835 RESID 75 (V): H 8.521 8.521 8.188 0.333 RESID 76 (A): N 120.276 120.276 123.168 -2.892 RESID 76 (A): HA 4.191 4.191 3.942 0.249 RESID 76 (A): C 181.968 181.968 179.734 2.234 RESID 76 (A): CA 55.481 55.481 55.425 0.056 RESID 76 (A): CB 18.395 18.395 18.020 0.375 RESID 76 (A): H 7.839 7.839 7.928 -0.089 RESID 77 (V): N 114.746 114.746 117.940 -3.194 RESID 77 (V): HA 4.018 4.018 3.602 0.416 RESID 77 (V): C 178.133 178.133 177.342 0.791 RESID 77 (V): CA 65.530 65.530 65.878 -0.348 RESID 77 (V): CB 30.943 30.943 31.916 -0.973 RESID 77 (V): H 8.662 8.662 7.935 0.727 RESID 78 (C): N 119.096 119.096 118.671 0.425 RESID 78 (C): HA 3.991 3.991 3.889 0.102 RESID 78 (C): C 177.621 177.621 176.682 0.939 RESID 78 (C): CA 64.776 64.776 63.913 0.862 RESID 78 (C): CB 27.340 27.340 26.727 0.612 RESID 78 (C): H 7.740 7.740 8.168 -0.428 RESID 79 (E): N 118.797 118.797 119.021 -0.224 RESID 79 (E): HA 4.036 4.036 4.097 -0.061 RESID 79 (E): C 179.135 179.135 179.265 -0.130 RESID 79 (E): CA 58.900 58.900 58.739 0.161 RESID 79 (E): CB 29.710 29.710 29.503 0.207 RESID 79 (E): H 8.106 8.106 8.334 -0.228 RESID 80 (E): N 119.483 119.483 120.566 -1.083 RESID 80 (E): HA 3.621 3.621 4.123 -0.502 RESID 80 (E): C 177.433 177.433 177.977 -0.544 RESID 80 (E): CA 58.711 58.711 58.538 0.173 RESID 80 (E): CB 30.658 30.658 29.558 1.100 RESID 80 (E): H 8.167 8.167 8.208 -0.041 RESID 81 (L): N 117.475 117.475 116.643 0.832 RESID 81 (L): HA 4.652 4.652 4.286 0.366 RESID 81 (L): C 177.355 177.355 177.062 0.293 RESID 81 (L): CA 54.409 54.409 54.865 -0.456 RESID 81 (L): CB 41.453 41.453 42.417 -0.964 RESID 81 (L): H 8.145 8.145 7.605 0.540 RESID 82 (G): N 127.998 127.998 107.524 20.474 RESID 82 (G): C 175.024 175.024 173.661 1.363 RESID 82 (G): CA 47.639 47.639 45.791 1.848 RESID 82 (G): H 7.218 7.218 7.599 -0.381 RESID 83 (A): N 126.068 126.068 121.365 4.703 RESID 83 (A): HA 4.501 4.501 4.705 -0.204 RESID 83 (A): C 177.567 177.567 175.634 1.933 RESID 83 (A): CA 52.104 52.104 51.460 0.644 RESID 83 (A): CB 20.574 20.574 21.393 -0.819 RESID 83 (A): H 8.202 8.202 7.710 0.492 RESID 84 (E): N 118.661 118.661 122.959 -4.298 RESID 84 (E): HA 4.252 4.252 4.794 -0.542 RESID 84 (E): C 175.915 175.915 175.443 0.472 RESID 84 (E): CA 58.671 58.671 55.825 2.846 RESID 84 (E): CB 30.666 30.666 30.849 -0.183 RESID 84 (E): H 9.004 9.004 8.934 0.070 RESID 85 (E): N 111.162 111.162 117.896 -6.734 RESID 85 (E): HA 3.881 3.881 4.342 -0.461 RESID 85 (E): C 173.815 173.815 174.611 -0.796 RESID 85 (E): CA 53.657 53.657 56.107 -2.450 RESID 85 (E): CB 32.364 32.364 32.325 0.039 RESID 85 (E): H 7.318 7.318 8.393 -1.075 RESID 86 (C): N 122.106 122.106 123.431 -1.325 RESID 86 (C): HA 4.078 4.078 4.754 -0.676 RESID 86 (C): C 177.088 177.088 176.276 0.812 RESID 86 (C): CA 59.470 59.470 57.422 2.048 RESID 86 (C): CB 29.441 29.441 24.752 4.689 RESID 86 (C): H 8.035 8.035 8.686 -0.651 RESID 87 (F): N 129.406 129.406 128.369 1.037 RESID 87 (F): HA 4.492 4.492 4.090 0.402 RESID 87 (F): C 176.921 176.921 177.002 -0.081 RESID 87 (F): CA 59.597 59.597 62.030 -2.433 RESID 87 (F): CB 38.939 38.939 38.943 -0.004 RESID 87 (F): H 8.292 8.292 8.337 -0.045 RESID 88 (S): N 118.356 118.356 115.788 2.568 RESID 88 (S): HA 4.131 4.131 4.361 -0.230 RESID 88 (S): C 174.940 174.940 176.981 -2.041 RESID 88 (S): CA 60.832 60.832 61.508 -0.676 RESID 88 (S): CB 62.143 62.143 62.571 -0.428 RESID 88 (S): H 8.436 8.436 8.668 -0.232 RESID 89 (C): N 125.476 125.476 118.308 7.168 RESID 89 (C): HA 4.113 4.113 4.305 -0.192 RESID 89 (C): C 174.660 174.660 175.587 -0.927 RESID 89 (C): CA 63.763 63.763 61.029 2.734 RESID 89 (C): CB 30.435 30.435 26.538 3.897 RESID 89 (C): H 7.699 7.699 8.176 -0.477 RESID 90 (D): N 119.756 119.756 117.412 2.344 RESID 90 (D): HA 4.517 4.517 4.638 -0.121 RESID 90 (D): C 175.429 175.429 176.050 -0.621 RESID 90 (D): CA 54.042 54.042 54.709 -0.667 RESID 90 (D): CB 42.007 42.007 41.570 0.437 RESID 90 (D): H 7.569 7.569 8.098 -0.529 RESID 91 (F): N 120.531 120.531 121.507 -0.976 RESID 91 (F): HA 4.629 4.629 4.171 0.458 RESID 91 (F): C 174.893 174.893 174.211 0.682 RESID 91 (F): CA 57.260 57.260 57.238 0.022 RESID 91 (F): CB 39.545 39.545 38.908 0.637 RESID 91 (F): H 7.910 7.910 7.594 0.316 N HA C CA CB H RESID 18 (A): -5.993 ----- ----- -0.219 0.224 -0.124 RESID 19 (V): ----- ----- 0.185 0.749 -0.590 ----- RESID 20 (Y): -1.607 -0.082 1.266 2.396 -0.274 -0.018 RESID 21 (I): 3.041 -0.051 -1.730 2.675 0.649 -0.138 RESID 22 (A): 0.011 -0.242 -0.565 -0.076 0.394 -0.182 RESID 23 (I): 1.482 0.485 4.250 0.125 0.641 -0.158 RESID 24 (E): 7.557 -0.458 2.112 -3.865 -0.445 0.377 RESID 25 (A): -3.338 -0.094 -0.022 -0.478 0.496 0.598 RESID 26 (G): 25.571 ----- -2.031 0.001 ----- 0.501 RESID 27 (T): 0.938 0.417 2.045 -0.244 -17.732 -0.203 RESID 28 (L): 6.142 0.431 -0.257 -1.243 1.974 -0.351 RESID 29 (A): 1.028 -0.271 -0.781 0.717 1.375 0.973 RESID 30 (E): 2.855 0.320 1.610 -1.476 1.606 0.136 RESID 31 (C): 7.008 -0.098 -0.800 1.326 1.119 -0.244 RESID 32 (E): -0.523 -0.020 1.220 0.346 1.337 -0.100 RESID 33 (V): 8.135 -0.462 1.096 2.174 1.851 1.175 RESID 34 (H): 4.773 -0.144 -1.164 2.508 0.087 1.274 RESID 35 (E): -3.347 -0.079 1.585 0.369 -0.116 -0.816 RESID 36 (G): 1.278 ----- -1.132 -0.168 ----- 1.769 RESID 37 (T): -0.791 -0.018 -0.979 -0.305 -1.119 0.018 RESID 38 (Y): 2.245 0.952 0.617 -1.680 -0.210 0.158 RESID 39 (F): -0.010 -0.117 0.100 -1.514 -1.607 -0.342 RESID 40 (S): -4.753 -0.214 -1.053 3.723 -1.147 0.909 RESID 41 (D): 2.212 0.365 -0.001 -1.768 -1.351 0.099 RESID 42 (S): -5.983 0.055 1.346 0.298 -0.596 1.055 RESID 43 (G): 15.875 ----- -0.913 0.865 ----- -0.836 RESID 44 (D): -1.098 -0.235 0.708 -0.300 -1.996 0.779 RESID 45 (I): 6.419 -0.193 -0.321 1.349 -0.360 0.074 RESID 46 (S): 2.031 0.091 0.777 0.540 0.216 -0.265 RESID 47 (E): 0.290 -0.028 1.018 0.321 0.104 -0.347 RESID 48 (A): 0.146 -0.218 -1.377 0.315 -0.873 -0.839 RESID 49 (E): -0.579 -0.353 -1.199 1.223 -0.501 0.458 RESID 50 (E): -3.442 -0.130 0.419 0.647 -0.291 0.159 RESID 51 (L): 1.103 0.016 -0.942 -0.448 -0.944 -0.674 RESID 52 (A): -1.331 -0.300 -1.283 0.712 -0.056 0.191 RESID 53 (R): -3.896 -0.330 0.360 1.628 -0.434 -0.595 RESID 54 (E): 1.614 -0.232 0.181 -0.239 0.339 -0.079 RESID 55 (K): -1.335 -0.316 0.845 1.435 0.671 0.815 RESID 56 (F): 0.229 -0.467 ----- ----- ----- -0.070 RESID 57 (E): 3.315 -0.117 -1.027 0.178 -0.012 -0.523 RESID 58 (K): -1.855 -0.013 0.435 0.577 0.201 -0.285 RESID 59 (G): 22.002 ----- 3.044 1.399 ----- 0.070 RESID 60 (E): -5.920 0.513 -0.320 -0.974 0.275 -0.200 RESID 61 (V): 1.889 0.559 -0.499 -0.563 0.927 0.183 RESID 62 (S): 7.966 0.386 1.107 -0.213 2.015 2.753 RESID 63 (N): 1.020 0.196 -2.207 0.118 1.363 2.057 RESID 64 (F): -4.141 0.713 0.292 -1.528 5.736 -0.513 RESID 65 (D): ----- 0.482 -0.805 -0.339 -0.238 ----- RESID 66 (D): -0.638 0.322 -1.327 -1.781 2.384 -1.043 RESID 67 (V): 2.429 0.216 -1.892 -1.791 -1.215 -0.267 RESID 68 (E): 1.440 0.270 1.780 -2.336 -1.704 -0.750 RESID 69 (E): 1.492 -0.176 0.552 0.219 0.615 -0.573 RESID 70 (L): -1.300 -1.166 -1.830 -0.635 -1.532 -0.970 RESID 71 (V): 3.805 -0.374 -0.406 1.262 0.324 -0.234 RESID 72 (K): -3.171 -0.111 0.721 0.218 0.499 -0.176 RESID 73 (K): 2.006 0.110 -1.428 -1.737 -0.445 0.098 RESID 74 (V): -1.516 -0.285 0.032 -0.642 ----- 0.207 RESID 75 (V): -0.164 -0.334 0.663 3.141 -1.835 0.333 RESID 76 (A): -2.892 0.249 2.234 0.056 0.375 -0.089 RESID 77 (V): -3.194 0.416 0.791 -0.348 -0.973 0.727 RESID 78 (C): 0.425 0.102 0.939 0.862 0.612 -0.428 RESID 79 (E): -0.224 -0.061 -0.130 0.161 0.207 -0.228 RESID 80 (E): -1.083 -0.502 -0.544 0.173 1.100 -0.041 RESID 81 (L): 0.832 0.366 0.293 -0.456 -0.964 0.540 RESID 82 (G): 20.474 ----- 1.363 1.848 ----- -0.381 RESID 83 (A): 4.703 -0.204 1.933 0.644 -0.819 0.492 RESID 84 (E): -4.298 -0.542 0.472 2.846 -0.183 0.070 RESID 85 (E): -6.734 -0.461 -0.796 -2.450 0.039 -1.075 RESID 86 (C): -1.325 -0.676 0.812 2.048 4.689 -0.651 RESID 87 (F): 1.037 0.402 -0.081 -2.433 -0.004 -0.045 RESID 88 (S): 2.568 -0.230 -2.041 -0.676 -0.428 -0.232 RESID 89 (C): 7.168 -0.192 -0.927 2.734 3.897 -0.477 RESID 90 (D): 2.344 -0.121 -0.621 -0.667 0.437 -0.529 RESID 91 (F): -0.976 0.458 0.682 0.022 0.637 0.316 DATA CS_STAT_INFO N RMS: 6.042 ppm Count: 72 Average Difference: -1.548 +/- 5.881 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 77 Average Difference: 0.007 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 1.259 ppm Count: 73 Average Difference: -0.102 +/- 1.263 ppm DATA CS_STAT_INFO CA RMS: 1.432 ppm Count: 73 Average Difference: -0.156 +/- 1.434 ppm DATA CS_STAT_INFO CB RMS: 2.575 ppm Count: 67 Average Difference: 0.024 +/- 2.595 ppm DATA CS_STAT_INFO HN RMS: 0.691 ppm Count: 72 Average Difference: -0.046 +/- 0.694 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 17 (E): C 178.498 178.498 175.911 2.587 RESID 18 (A): N 117.689 117.689 126.080 -8.391 RESID 18 (A): CA 55.374 55.374 54.945 0.429 RESID 18 (A): CB 18.425 18.425 18.348 0.077 RESID 18 (A): H 8.085 8.085 8.574 -0.489 RESID 19 (V): C 177.450 177.450 176.603 0.847 RESID 19 (V): CA 66.812 66.812 66.706 0.106 RESID 19 (V): CB 31.269 31.269 31.719 -0.450 RESID 20 (Y): N 116.865 116.865 117.510 -0.645 RESID 20 (Y): HA 4.125 4.125 4.212 -0.087 RESID 20 (Y): C 179.914 179.914 178.210 1.704 RESID 20 (Y): CA 62.330 62.330 59.429 2.901 RESID 20 (Y): CB 37.182 37.182 37.516 -0.334 RESID 20 (Y): H 8.138 8.138 8.312 -0.174 RESID 21 (I): N 122.973 122.973 120.389 2.584 RESID 21 (I): HA 3.658 3.658 3.811 -0.153 RESID 21 (I): C 176.306 176.306 178.046 -1.740 RESID 21 (I): CA 66.099 66.099 63.091 3.008 RESID 21 (I): CB 37.886 37.886 37.123 0.763 RESID 21 (I): H 8.112 8.112 8.307 -0.195 RESID 22 (A): N 122.302 122.302 122.969 -0.667 RESID 22 (A): HA 3.847 3.847 4.126 -0.279 RESID 22 (A): C 179.987 179.987 179.570 0.417 RESID 22 (A): CA 55.184 55.184 55.210 -0.026 RESID 22 (A): CB 18.934 18.934 18.754 0.180 RESID 22 (A): H 7.839 7.839 7.961 -0.122 RESID 23 (I): N 119.408 119.408 114.189 5.219 RESID 23 (I): HA 4.370 4.370 3.874 0.496 RESID 23 (I): C 180.184 180.184 177.137 3.047 RESID 23 (I): CA 63.705 63.705 63.771 -0.066 RESID 23 (I): CB 38.342 38.342 37.908 0.434 RESID 23 (I): H 8.328 8.328 8.220 0.108 RESID 24 (E): N 125.684 125.684 118.968 6.716 RESID 24 (E): HA 3.888 3.888 4.285 -0.397 RESID 24 (E): C 178.861 178.861 178.052 0.809 RESID 24 (E): CA 52.588 52.588 56.679 -4.091 RESID 24 (E): CB 29.086 29.086 29.648 -0.562 RESID 24 (E): H 8.344 8.344 7.889 0.455 RESID 25 (A): N 117.589 117.589 121.944 -4.355 RESID 25 (A): HA 4.192 4.192 4.158 0.034 RESID 25 (A): C 177.866 177.866 177.443 0.423 RESID 25 (A): CA 52.460 52.460 53.856 -1.396 RESID 25 (A): CB 19.331 19.331 18.974 0.357 RESID 25 (A): H 8.228 8.228 7.683 0.545 RESID 26 (G): N 129.923 129.923 102.756 27.167 RESID 26 (G): C 173.535 173.535 174.988 -1.453 RESID 26 (G): CA 44.787 44.787 44.643 0.144 RESID 26 (G): H 8.189 8.189 7.657 0.532 RESID 27 (T): N 119.446 119.446 114.227 5.219 RESID 27 (T): HA 4.445 4.445 4.383 0.062 RESID 27 (T): C 176.521 176.521 174.319 2.202 RESID 27 (T): CA 66.568 66.568 63.828 2.740 RESID 27 (T): CB 51.731 51.731 70.746 -19.015 RESID 27 (T): H 7.919 7.919 7.766 0.153 RESID 28 (L): N 119.632 119.632 117.678 1.954 RESID 28 (L): HA 5.013 5.013 4.577 0.436 RESID 28 (L): C 173.798 173.798 174.229 -0.431 RESID 28 (L): CA 52.000 52.000 53.805 -1.805 RESID 28 (L): CB 46.821 46.821 43.773 3.048 RESID 28 (L): H 7.026 7.026 7.240 -0.214 RESID 29 (A): N 121.053 121.053 118.698 2.355 RESID 29 (A): HA 4.392 4.392 4.530 -0.138 RESID 29 (A): C 173.471 173.471 174.120 -0.649 RESID 29 (A): CA 50.683 50.683 50.088 0.595 RESID 29 (A): CB 22.970 22.970 21.536 1.434 RESID 29 (A): H 8.856 8.856 7.758 1.098 RESID 30 (E): N 119.234 119.234 117.607 1.627 RESID 30 (E): HA 4.799 4.799 4.535 0.264 RESID 30 (E): C 176.292 176.292 174.735 1.557 RESID 30 (E): CA 53.461 53.461 54.728 -1.268 RESID 30 (E): CB 33.135 33.135 31.282 1.853 RESID 30 (E): H 8.244 8.244 8.254 -0.010 RESID 31 (C): N 129.774 129.774 121.858 7.916 RESID 31 (C): HA 4.312 4.312 4.492 -0.180 RESID 31 (C): C 175.519 175.519 176.886 -1.367 RESID 31 (C): CA 61.544 61.544 60.287 1.257 RESID 31 (C): CB 28.588 28.588 27.651 0.937 RESID 31 (C): H 8.586 8.586 8.699 -0.113 RESID 32 (E): N 126.867 126.867 126.720 0.147 RESID 32 (E): HA 4.089 4.089 4.139 -0.050 RESID 32 (E): C 177.061 177.061 175.530 1.531 RESID 32 (E): CA 58.728 58.728 58.520 0.208 RESID 32 (E): CB 30.433 30.433 29.338 1.095 RESID 32 (E): H 8.756 8.756 9.016 -0.260 RESID 33 (V): N 122.528 122.528 112.724 9.804 RESID 33 (V): HA 3.818 3.818 4.230 -0.412 RESID 33 (V): C 176.434 176.434 175.124 1.310 RESID 33 (V): CA 64.132 64.132 62.086 2.046 RESID 33 (V): CB 33.744 33.744 32.091 1.653 RESID 33 (V): H 8.935 8.935 7.830 1.105 RESID 34 (H): N 126.015 126.015 120.565 5.450 RESID 34 (H): HA 4.575 4.575 4.807 -0.232 RESID 34 (H): C 173.077 173.077 173.776 -0.699 RESID 34 (H): CA 56.635 56.635 53.415 3.220 RESID 34 (H): CB 28.789 28.789 29.104 -0.315 RESID 34 (H): H 8.834 8.834 7.727 1.107 RESID 35 (E): N 122.059 122.059 125.652 -3.593 RESID 35 (E): HA 4.097 4.097 4.205 -0.108 RESID 35 (E): C 178.839 178.839 177.589 1.250 RESID 35 (E): CA 58.068 58.068 57.474 0.594 RESID 35 (E): CB 29.733 29.733 29.658 0.075 RESID 35 (E): H 7.643 7.643 8.674 -1.031 RESID 36 (G): N 114.969 114.969 113.161 1.808 RESID 36 (G): C 173.165 173.165 174.430 -1.265 RESID 36 (G): CA 44.986 44.986 45.072 -0.086 RESID 36 (G): H 10.615 10.615 8.610 2.005 RESID 37 (T): N 116.476 116.476 117.470 -0.994 RESID 37 (T): HA 4.466 4.466 4.442 0.024 RESID 37 (T): C 172.121 172.121 173.225 -1.104 RESID 37 (T): CA 62.490 62.490 63.007 -0.517 RESID 37 (T): CB 68.752 68.752 69.818 -1.066 RESID 37 (T): H 7.669 7.669 7.594 0.075 RESID 38 (Y): N 124.951 124.951 123.072 1.879 RESID 38 (Y): HA 5.635 5.635 5.162 0.473 RESID 38 (Y): C 174.538 174.538 174.145 0.393 RESID 38 (Y): CA 56.001 56.001 57.130 -1.129 RESID 38 (Y): CB 42.611 42.611 43.383 -0.772 RESID 38 (Y): H 8.622 8.622 8.722 -0.100 RESID 39 (F): N 115.194 115.194 115.463 -0.269 RESID 39 (F): HA 5.084 5.084 5.009 0.075 RESID 39 (F): C 173.379 173.379 172.610 0.769 RESID 39 (F): CA 55.938 55.938 58.048 -2.110 RESID 39 (F): CB 39.220 39.220 39.743 -0.523 RESID 39 (F): H 8.483 8.483 8.966 -0.483 RESID 40 (S): N 114.429 114.429 118.597 -4.168 RESID 40 (S): HA 4.341 4.341 4.481 -0.140 RESID 40 (S): C 173.355 173.355 174.796 -1.441 RESID 40 (S): CA 60.726 60.726 57.210 3.516 RESID 40 (S): CB 63.544 63.544 64.355 -0.811 RESID 40 (S): H 9.519 9.519 8.609 0.910 RESID 41 (D): N 125.551 125.551 123.204 2.347 RESID 41 (D): HA 4.913 4.913 4.503 0.410 RESID 41 (D): C 176.230 176.230 176.327 -0.097 RESID 41 (D): CA 53.739 53.739 55.307 -1.568 RESID 41 (D): CB 39.725 39.725 40.723 -0.998 RESID 41 (D): H 8.431 8.431 8.415 0.016 RESID 42 (S): N 114.674 114.674 120.282 -5.608 RESID 42 (S): HA 4.370 4.370 4.263 0.107 RESID 42 (S): C 177.229 177.229 175.883 1.346 RESID 42 (S): CA 59.770 59.770 59.709 0.061 RESID 42 (S): CB 62.951 62.951 63.561 -0.610 RESID 42 (S): H 9.001 9.001 8.015 0.986 RESID 43 (G): N 130.573 130.573 116.547 14.026 RESID 43 (G): C 172.823 172.823 173.679 -0.856 RESID 43 (G): CA 45.829 45.829 45.032 0.797 RESID 43 (G): H 8.261 8.261 9.244 -0.983 RESID 44 (D): N 120.029 120.029 119.418 0.611 RESID 44 (D): HA 4.741 4.741 4.910 -0.169 RESID 44 (D): C 176.327 176.327 175.778 0.549 RESID 44 (D): CA 53.309 53.309 53.085 0.224 RESID 44 (D): CB 40.067 40.067 41.038 -0.971 RESID 44 (D): H 8.583 8.583 7.729 0.854 RESID 45 (I): N 129.584 129.584 121.600 7.984 RESID 45 (I): HA 3.691 3.691 3.901 -0.210 RESID 45 (I): C 177.352 177.352 176.999 0.353 RESID 45 (I): CA 64.967 64.967 63.272 1.695 RESID 45 (I): CB 37.813 37.813 38.551 -0.738 RESID 45 (I): H 8.589 8.589 8.318 0.271 RESID 46 (S): N 117.808 117.808 115.138 2.670 RESID 46 (S): HA 4.338 4.338 4.271 0.067 RESID 46 (S): C 177.116 177.116 176.487 0.629 RESID 46 (S): CA 61.744 61.744 61.064 0.680 RESID 46 (S): CB 62.502 62.502 62.187 0.315 RESID 46 (S): H 8.275 8.275 8.304 -0.029 RESID 47 (E): N 121.839 121.839 122.116 -0.277 RESID 47 (E): HA 4.042 4.042 4.027 0.015 RESID 47 (E): C 178.981 178.981 178.307 0.674 RESID 47 (E): CA 59.418 59.418 59.699 -0.281 RESID 47 (E): CB 29.258 29.258 29.488 -0.230 RESID 47 (E): H 7.372 7.372 7.573 -0.201 RESID 48 (A): N 122.935 122.935 120.583 2.352 RESID 48 (A): HA 3.861 3.861 4.073 -0.212 RESID 48 (A): C 178.641 178.641 179.299 -0.658 RESID 48 (A): CA 55.325 55.325 55.200 0.125 RESID 48 (A): CB 17.392 17.392 18.220 -0.828 RESID 48 (A): H 6.925 6.925 7.833 -0.908 RESID 49 (E): N 118.249 118.249 119.804 -1.555 RESID 49 (E): HA 3.613 3.613 4.061 -0.448 RESID 49 (E): C 177.879 177.879 178.875 -0.996 RESID 49 (E): CA 60.322 60.322 59.295 1.027 RESID 49 (E): CB 28.868 28.868 29.423 -0.555 RESID 49 (E): H 8.288 8.288 7.670 0.618 RESID 50 (E): N 117.450 117.450 120.696 -3.246 RESID 50 (E): HA 3.922 3.922 4.054 -0.132 RESID 50 (E): C 179.532 179.532 179.153 0.379 RESID 50 (E): CA 59.753 59.753 59.601 0.152 RESID 50 (E): CB 29.028 29.028 29.332 -0.304 RESID 50 (E): H 8.108 8.108 8.300 -0.192 RESID 51 (L): N 120.169 120.169 120.080 0.089 RESID 51 (L): HA 4.307 4.307 4.077 0.230 RESID 51 (L): C 178.285 178.285 178.700 -0.415 RESID 51 (L): CA 57.438 57.438 58.364 -0.926 RESID 51 (L): CB 40.766 40.766 41.264 -0.498 RESID 51 (L): H 7.835 7.835 8.568 -0.733 RESID 52 (A): N 121.167 121.167 121.894 -0.727 RESID 52 (A): HA 3.795 3.795 4.070 -0.275 RESID 52 (A): C 178.611 178.611 179.522 -0.911 RESID 52 (A): CA 55.647 55.647 55.004 0.643 RESID 52 (A): CB 18.176 18.176 18.439 -0.263 RESID 52 (A): H 8.286 8.286 8.064 0.222 RESID 53 (R): N 115.092 115.092 119.496 -4.404 RESID 53 (R): HA 3.727 3.727 4.321 -0.594 RESID 53 (R): C 179.136 179.136 178.357 0.779 RESID 53 (R): CA 60.608 60.608 59.719 0.889 RESID 53 (R): CB 29.520 29.520 30.279 -0.759 RESID 53 (R): H 7.957 7.957 8.508 -0.551 RESID 54 (E): N 122.263 122.263 118.225 4.038 RESID 54 (E): HA 4.064 4.064 4.033 0.031 RESID 54 (E): C 179.159 179.159 178.689 0.470 RESID 54 (E): CA 59.418 59.418 58.318 1.101 RESID 54 (E): CB 29.888 29.888 29.292 0.596 RESID 54 (E): H 8.089 8.089 8.104 -0.015 RESID 55 (K): N 118.511 118.511 120.613 -2.102 RESID 55 (K): HA 3.810 3.810 3.967 -0.157 RESID 55 (K): C 179.078 179.078 178.440 0.638 RESID 55 (K): CA 59.810 59.810 59.640 0.170 RESID 55 (K): CB 32.743 32.743 32.486 0.257 RESID 55 (K): H 9.118 9.118 8.118 1.000 RESID 56 (F): N 119.918 119.918 116.073 3.845 RESID 56 (F): HA 3.862 3.862 4.440 -0.578 RESID 56 (F): H 8.456 8.456 8.342 0.114 RESID 57 (E): N 121.819 121.819 121.680 0.139 RESID 57 (E): HA 4.128 4.128 3.663 0.465 RESID 57 (E): C 177.889 177.889 177.505 0.384 RESID 57 (E): CA 59.238 59.238 58.279 0.959 RESID 57 (E): CB 29.483 29.483 28.984 0.499 RESID 57 (E): H 8.153 8.153 7.328 0.825 RESID 58 (K): N 115.784 115.784 117.038 -1.254 RESID 58 (K): HA 4.267 4.267 4.182 0.085 RESID 58 (K): C 176.710 176.710 176.754 -0.044 RESID 58 (K): CA 56.742 56.742 56.346 0.396 RESID 58 (K): CB 33.027 33.027 32.972 0.055 RESID 58 (K): H 7.684 7.684 7.539 0.145 RESID 59 (G): N 130.075 130.075 110.249 19.826 RESID 59 (G): C 175.969 175.969 173.509 2.460 RESID 59 (G): CA 46.330 46.330 44.751 1.579 RESID 59 (G): H 7.644 7.644 7.885 -0.241 RESID 60 (E): N 117.714 117.714 122.529 -4.815 RESID 60 (E): HA 4.339 4.339 4.253 0.086 RESID 60 (E): C 175.359 175.359 176.627 -1.268 RESID 60 (E): CA 55.533 55.533 57.034 -1.501 RESID 60 (E): CB 30.356 30.356 30.391 -0.035 RESID 60 (E): H 8.008 8.008 8.206 -0.198 RESID 61 (V): N 120.144 120.144 118.380 1.764 RESID 61 (V): HA 4.522 4.522 4.230 0.292 RESID 61 (V): C 176.175 176.175 176.284 -0.109 RESID 61 (V): CA 61.267 61.267 61.779 -0.512 RESID 61 (V): CB 33.686 33.686 32.885 0.801 RESID 61 (V): H 7.745 7.745 8.265 -0.520 RESID 62 (S): N 126.283 126.283 121.886 4.397 RESID 62 (S): HA 4.644 4.644 4.107 0.537 RESID 62 (S): C 176.781 176.781 174.366 2.415 RESID 62 (S): CA 60.796 60.796 60.313 0.483 RESID 62 (S): CB 65.061 65.061 63.547 1.514 RESID 62 (S): H 11.396 11.396 8.992 2.404 RESID 63 (N): N 118.526 118.526 117.919 0.607 RESID 63 (N): HA 4.732 4.732 4.363 0.369 RESID 63 (N): C 172.632 172.632 173.708 -1.076 RESID 63 (N): CA 54.586 54.586 52.272 2.314 RESID 63 (N): CB 39.772 39.772 39.333 0.439 RESID 63 (N): H 10.333 10.333 7.888 2.445 RESID 64 (F): N 112.992 112.992 117.833 -4.841 RESID 64 (F): HA 4.866 4.866 4.701 0.165 RESID 64 (F): C 174.310 174.310 175.134 -0.824 RESID 64 (F): CA 56.626 56.626 57.834 -1.208 RESID 64 (F): CB 42.883 42.883 40.176 2.707 RESID 64 (F): H 6.971 6.971 8.264 -1.293 RESID 65 (D): HA 4.888 4.888 4.680 0.208 RESID 65 (D): C 175.049 175.049 174.067 0.982 RESID 65 (D): CA 53.647 53.647 53.517 0.130 RESID 65 (D): CB 41.367 41.367 43.744 -2.377 RESID 66 (D): N 119.568 119.568 119.725 -0.157 RESID 66 (D): HA 4.861 4.861 4.824 0.037 RESID 66 (D): C 175.858 175.858 175.545 0.313 RESID 66 (D): CA 52.663 52.663 52.779 -0.116 RESID 66 (D): CB 44.261 44.261 44.044 0.217 RESID 66 (D): H 7.413 7.413 8.159 -0.746 RESID 67 (V): N 127.826 127.826 122.591 5.235 RESID 67 (V): HA 2.982 2.982 3.855 -0.873 RESID 67 (V): C 175.173 175.173 176.729 -1.556 RESID 67 (V): CA 64.211 64.211 65.843 -1.632 RESID 67 (V): CB 30.848 30.848 32.567 -1.719 RESID 67 (V): H 8.298 8.298 8.525 -0.227 RESID 68 (E): N 120.580 120.580 119.549 1.031 RESID 68 (E): HA 4.049 4.049 4.032 0.017 RESID 68 (E): C 180.052 180.052 178.718 1.334 RESID 68 (E): CA 57.858 57.858 59.929 -2.071 RESID 68 (E): CB 27.404 27.404 28.910 -1.506 RESID 68 (E): H 7.909 7.909 8.657 -0.748 RESID 69 (E): N 121.347 121.347 118.811 2.536 RESID 69 (E): HA 3.932 3.932 4.099 -0.167 RESID 69 (E): C 179.095 179.095 178.862 0.233 RESID 69 (E): CA 58.987 58.987 59.051 -0.064 RESID 69 (E): CB 29.520 29.520 29.181 0.339 RESID 69 (E): H 7.669 7.669 8.484 -0.815 RESID 70 (L): N 120.330 120.330 120.345 -0.015 RESID 70 (L): HA 2.945 2.945 3.948 -1.003 RESID 70 (L): C 177.014 177.014 179.364 -2.350 RESID 70 (L): CA 57.479 57.479 58.061 -0.582 RESID 70 (L): CB 40.244 40.244 41.167 -0.923 RESID 70 (L): H 7.184 7.184 8.208 -1.024 RESID 71 (V): N 118.625 118.625 114.551 4.074 RESID 71 (V): HA 3.070 3.070 3.717 -0.647 RESID 71 (V): C 177.049 177.049 177.680 -0.631 RESID 71 (V): CA 67.888 67.888 66.483 1.405 RESID 71 (V): CB 31.395 31.395 31.006 0.389 RESID 71 (V): H 8.262 8.262 8.537 -0.275 RESID 72 (K): N 116.770 116.770 120.838 -4.068 RESID 72 (K): HA 3.837 3.837 3.981 -0.144 RESID 72 (K): C 179.439 179.439 178.663 0.776 RESID 72 (K): CA 59.954 59.954 59.533 0.421 RESID 72 (K): CB 32.619 32.619 31.950 0.669 RESID 72 (K): H 7.791 7.791 8.007 -0.216 RESID 73 (K): N 121.221 121.221 119.122 2.099 RESID 73 (K): HA 4.216 4.216 4.084 0.132 RESID 73 (K): C 177.539 177.539 179.121 -1.582 RESID 73 (K): CA 57.324 57.324 59.410 -2.087 RESID 73 (K): CB 31.906 31.906 32.304 -0.398 RESID 73 (K): H 7.796 7.796 8.150 -0.354 RESID 74 (V): N 119.691 119.691 121.613 -1.922 RESID 74 (V): HA 3.415 3.415 3.720 -0.305 RESID 74 (V): C 177.638 177.638 177.514 0.124 RESID 74 (V): CA 66.863 66.863 67.157 -0.294 RESID 74 (V): H 8.445 8.445 8.073 0.372 RESID 75 (V): N 120.095 120.095 119.712 0.383 RESID 75 (V): HA 3.352 3.352 3.646 -0.294 RESID 75 (V): C 177.621 177.621 177.472 0.149 RESID 75 (V): CA 67.759 67.759 65.750 2.009 RESID 75 (V): CB 29.156 29.156 31.494 -2.338 RESID 75 (V): H 8.521 8.521 8.517 0.004 RESID 76 (A): N 120.276 120.276 123.063 -2.787 RESID 76 (A): HA 4.191 4.191 4.032 0.159 RESID 76 (A): C 181.968 181.968 179.571 2.397 RESID 76 (A): CA 55.481 55.481 55.652 -0.171 RESID 76 (A): CB 18.395 18.395 18.146 0.249 RESID 76 (A): H 7.839 7.839 8.395 -0.556 RESID 77 (V): N 114.746 114.746 119.763 -5.017 RESID 77 (V): HA 4.018 4.018 4.097 -0.079 RESID 77 (V): C 178.133 178.133 178.119 0.014 RESID 77 (V): CA 65.530 65.530 65.348 0.182 RESID 77 (V): CB 30.943 30.943 31.305 -0.362 RESID 77 (V): H 8.662 8.662 8.188 0.474 RESID 78 (C): N 119.096 119.096 118.834 0.262 RESID 78 (C): HA 3.991 3.991 3.924 0.067 RESID 78 (C): C 177.621 177.621 176.531 1.090 RESID 78 (C): CA 64.776 64.776 63.219 1.557 RESID 78 (C): CB 27.340 27.340 26.450 0.890 RESID 78 (C): H 7.740 7.740 8.427 -0.687 RESID 79 (E): N 118.797 118.797 119.492 -0.695 RESID 79 (E): HA 4.036 4.036 4.203 -0.167 RESID 79 (E): C 179.135 179.135 178.840 0.295 RESID 79 (E): CA 58.900 58.900 58.359 0.541 RESID 79 (E): CB 29.710 29.710 29.488 0.223 RESID 79 (E): H 8.106 8.106 8.225 -0.119 RESID 80 (E): N 119.483 119.483 119.286 0.197 RESID 80 (E): HA 3.621 3.621 4.149 -0.528 RESID 80 (E): C 177.433 177.433 178.098 -0.665 RESID 80 (E): CA 58.711 58.711 58.392 0.320 RESID 80 (E): CB 30.658 30.658 29.797 0.861 RESID 80 (E): H 8.167 8.167 8.230 -0.063 RESID 81 (L): N 117.475 117.475 117.803 -0.328 RESID 81 (L): HA 4.652 4.652 4.260 0.392 RESID 81 (L): C 177.355 177.355 177.308 0.047 RESID 81 (L): CA 54.409 54.409 55.179 -0.770 RESID 81 (L): CB 41.453 41.453 42.185 -0.732 RESID 81 (L): H 8.145 8.145 7.664 0.481 RESID 82 (G): N 127.998 127.998 107.196 20.802 RESID 82 (G): C 175.024 175.024 173.980 1.044 RESID 82 (G): CA 47.639 47.639 45.779 1.860 RESID 82 (G): H 7.218 7.218 7.376 -0.158 RESID 83 (A): N 126.068 126.068 121.097 4.971 RESID 83 (A): HA 4.501 4.501 4.664 -0.163 RESID 83 (A): C 177.567 177.567 175.880 1.687 RESID 83 (A): CA 52.104 52.104 51.029 1.075 RESID 83 (A): CB 20.574 20.574 21.466 -0.892 RESID 83 (A): H 8.202 8.202 7.559 0.643 RESID 84 (E): N 118.661 118.661 122.185 -3.524 RESID 84 (E): HA 4.252 4.252 4.781 -0.529 RESID 84 (E): C 175.915 175.915 175.365 0.550 RESID 84 (E): CA 58.671 58.671 55.964 2.707 RESID 84 (E): CB 30.666 30.666 31.254 -0.588 RESID 84 (E): H 9.004 9.004 8.983 0.021 RESID 85 (E): N 111.162 111.162 117.085 -5.923 RESID 85 (E): HA 3.881 3.881 4.293 -0.412 RESID 85 (E): C 173.815 173.815 174.276 -0.461 RESID 85 (E): CA 53.657 53.657 56.411 -2.754 RESID 85 (E): CB 32.364 32.364 33.425 -1.061 RESID 85 (E): H 7.318 7.318 8.361 -1.043 RESID 86 (C): N 122.106 122.106 122.747 -0.641 RESID 86 (C): HA 4.078 4.078 4.712 -0.634 RESID 86 (C): C 177.088 177.088 176.161 0.927 RESID 86 (C): CA 59.470 59.470 57.290 2.180 RESID 86 (C): CB 29.441 29.441 24.470 4.971 RESID 86 (C): H 8.035 8.035 8.764 -0.729 RESID 87 (F): N 129.406 129.406 127.947 1.459 RESID 87 (F): HA 4.492 4.492 4.233 0.259 RESID 87 (F): C 176.921 176.921 176.200 0.721 RESID 87 (F): CA 59.597 59.597 59.304 0.293 RESID 87 (F): CB 38.939 38.939 38.053 0.886 RESID 87 (F): H 8.292 8.292 8.370 -0.078 RESID 88 (S): N 118.356 118.356 115.925 2.431 RESID 88 (S): HA 4.131 4.131 3.777 0.354 RESID 88 (S): C 174.940 174.940 175.342 -0.402 RESID 88 (S): CA 60.832 60.832 60.694 0.138 RESID 88 (S): CB 62.143 62.143 62.167 -0.024 RESID 88 (S): H 8.436 8.436 7.315 1.121 RESID 89 (C): N 125.476 125.476 118.136 7.340 RESID 89 (C): HA 4.113 4.113 4.411 -0.298 RESID 89 (C): C 174.660 174.660 176.037 -1.377 RESID 89 (C): CA 63.763 63.763 61.221 2.542 RESID 89 (C): CB 30.435 30.435 27.133 3.302 RESID 89 (C): H 7.699 7.699 7.747 -0.048 RESID 90 (D): N 119.756 119.756 118.248 1.508 RESID 90 (D): HA 4.517 4.517 4.648 -0.131 RESID 90 (D): C 175.429 175.429 175.721 -0.292 RESID 90 (D): CA 54.042 54.042 54.355 -0.313 RESID 90 (D): CB 42.007 42.007 41.651 0.356 RESID 90 (D): H 7.569 7.569 8.087 -0.518 RESID 91 (F): N 120.531 120.531 120.688 -0.157 RESID 91 (F): HA 4.629 4.629 4.505 0.124 RESID 91 (F): C 174.893 174.893 173.735 1.158 RESID 91 (F): CA 57.260 57.260 58.732 -1.472 RESID 91 (F): CB 39.545 39.545 40.340 -0.795 RESID 91 (F): H 7.910 7.910 7.438 0.472 N HA C CA CB H RESID 18 (A): -8.391 ----- ----- 0.429 0.077 -0.489 RESID 19 (V): ----- ----- 0.847 0.106 -0.450 ----- RESID 20 (Y): -0.645 -0.087 1.704 2.901 -0.334 -0.174 RESID 21 (I): 2.584 -0.153 -1.740 3.008 0.763 -0.195 RESID 22 (A): -0.667 -0.279 0.417 -0.026 0.180 -0.122 RESID 23 (I): 5.219 0.496 3.047 -0.066 0.434 0.108 RESID 24 (E): 6.716 -0.397 0.809 -4.091 -0.562 0.455 RESID 25 (A): -4.355 0.034 0.423 -1.396 0.357 0.545 RESID 26 (G): 27.167 ----- -1.453 0.144 ----- 0.532 RESID 27 (T): 5.219 0.062 2.202 2.740 -19.015 0.153 RESID 28 (L): 1.954 0.436 -0.431 -1.805 3.048 -0.214 RESID 29 (A): 2.355 -0.138 -0.649 0.595 1.434 1.098 RESID 30 (E): 1.627 0.264 1.557 -1.268 1.853 -0.010 RESID 31 (C): 7.916 -0.180 -1.367 1.257 0.937 -0.113 RESID 32 (E): 0.147 -0.050 1.531 0.208 1.095 -0.260 RESID 33 (V): 9.804 -0.412 1.310 2.046 1.653 1.105 RESID 34 (H): 5.450 -0.232 -0.699 3.220 -0.315 1.107 RESID 35 (E): -3.593 -0.108 1.250 0.594 0.075 -1.031 RESID 36 (G): 1.808 ----- -1.265 -0.086 ----- 2.005 RESID 37 (T): -0.994 0.024 -1.104 -0.517 -1.066 0.075 RESID 38 (Y): 1.879 0.473 0.393 -1.129 -0.772 -0.100 RESID 39 (F): -0.269 0.075 0.769 -2.110 -0.523 -0.483 RESID 40 (S): -4.168 -0.140 -1.441 3.516 -0.811 0.910 RESID 41 (D): 2.347 0.410 -0.097 -1.568 -0.998 0.016 RESID 42 (S): -5.608 0.107 1.346 0.061 -0.610 0.986 RESID 43 (G): 14.026 ----- -0.856 0.797 ----- -0.983 RESID 44 (D): 0.611 -0.169 0.549 0.224 -0.971 0.854 RESID 45 (I): 7.984 -0.210 0.353 1.695 -0.738 0.271 RESID 46 (S): 2.670 0.067 0.629 0.680 0.315 -0.029 RESID 47 (E): -0.277 0.015 0.674 -0.281 -0.230 -0.201 RESID 48 (A): 2.352 -0.212 -0.658 0.125 -0.828 -0.908 RESID 49 (E): -1.555 -0.448 -0.996 1.027 -0.555 0.618 RESID 50 (E): -3.246 -0.132 0.379 0.152 -0.304 -0.192 RESID 51 (L): 0.089 0.230 -0.415 -0.926 -0.498 -0.733 RESID 52 (A): -0.727 -0.275 -0.911 0.643 -0.263 0.222 RESID 53 (R): -4.404 -0.594 0.779 0.889 -0.759 -0.551 RESID 54 (E): 4.038 0.031 0.470 1.101 0.596 -0.015 RESID 55 (K): -2.102 -0.157 0.638 0.170 0.257 1.000 RESID 56 (F): 3.845 -0.578 ----- ----- ----- 0.114 RESID 57 (E): 0.139 0.465 0.384 0.959 0.499 0.825 RESID 58 (K): -1.254 0.085 -0.044 0.396 0.055 0.145 RESID 59 (G): 19.826 ----- 2.460 1.579 ----- -0.241 RESID 60 (E): -4.815 0.086 -1.268 -1.501 -0.035 -0.198 RESID 61 (V): 1.764 0.292 -0.109 -0.512 0.801 -0.520 RESID 62 (S): 4.397 0.537 2.415 0.483 1.514 2.404 RESID 63 (N): 0.607 0.369 -1.076 2.314 0.439 2.445 RESID 64 (F): -4.841 0.165 -0.824 -1.208 2.707 -1.293 RESID 65 (D): ----- 0.208 0.982 0.130 -2.377 ----- RESID 66 (D): -0.157 0.037 0.313 -0.116 0.217 -0.746 RESID 67 (V): 5.235 -0.873 -1.556 -1.632 -1.719 -0.227 RESID 68 (E): 1.031 0.017 1.334 -2.071 -1.506 -0.748 RESID 69 (E): 2.536 -0.167 0.233 -0.064 0.339 -0.815 RESID 70 (L): -0.015 -1.003 -2.350 -0.582 -0.923 -1.024 RESID 71 (V): 4.074 -0.647 -0.631 1.405 0.389 -0.275 RESID 72 (K): -4.068 -0.144 0.776 0.421 0.669 -0.216 RESID 73 (K): 2.099 0.132 -1.582 -2.087 -0.398 -0.354 RESID 74 (V): -1.922 -0.305 0.124 -0.294 ----- 0.372 RESID 75 (V): 0.383 -0.294 0.149 2.009 -2.338 0.004 RESID 76 (A): -2.787 0.159 2.397 -0.171 0.249 -0.556 RESID 77 (V): -5.017 -0.079 0.014 0.182 -0.362 0.474 RESID 78 (C): 0.262 0.067 1.090 1.557 0.890 -0.687 RESID 79 (E): -0.695 -0.167 0.295 0.541 0.223 -0.119 RESID 80 (E): 0.197 -0.528 -0.665 0.320 0.861 -0.063 RESID 81 (L): -0.328 0.392 0.047 -0.770 -0.732 0.481 RESID 82 (G): 20.802 ----- 1.044 1.860 ----- -0.158 RESID 83 (A): 4.971 -0.163 1.687 1.075 -0.892 0.643 RESID 84 (E): -3.524 -0.529 0.550 2.707 -0.588 0.021 RESID 85 (E): -5.923 -0.412 -0.461 -2.754 -1.061 -1.043 RESID 86 (C): -0.641 -0.634 0.927 2.180 4.971 -0.729 RESID 87 (F): 1.459 0.259 0.721 0.293 0.886 -0.078 RESID 88 (S): 2.431 0.354 -0.402 0.138 -0.024 1.121 RESID 89 (C): 7.340 -0.298 -1.377 2.542 3.302 -0.048 RESID 90 (D): 1.508 -0.131 -0.292 -0.313 0.356 -0.518 RESID 91 (F): -0.157 0.124 1.158 -1.472 -0.795 0.472 DATA CS_STAT_INFO N RMS: 6.119 ppm Count: 72 Average Difference: -1.691 +/- 5.922 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 77 Average Difference: 0.051 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.179 ppm Count: 73 Average Difference: -0.233 +/- 1.164 ppm DATA CS_STAT_INFO CA RMS: 1.493 ppm Count: 73 Average Difference: -0.282 +/- 1.476 ppm DATA CS_STAT_INFO CB RMS: 2.624 ppm Count: 67 Average Difference: 0.178 +/- 2.638 ppm DATA CS_STAT_INFO HN RMS: 0.744 ppm Count: 72 Average Difference: -0.057 +/- 0.747 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 17 (E): C 178.498 178.498 177.395 1.103 RESID 18 (A): N 117.689 117.689 123.782 -6.093 RESID 18 (A): CA 55.374 55.374 55.230 0.144 RESID 18 (A): CB 18.425 18.425 18.970 -0.545 RESID 18 (A): H 8.085 8.085 9.010 -0.925 RESID 19 (V): C 177.450 177.450 177.327 0.123 RESID 19 (V): CA 66.812 66.812 66.104 0.708 RESID 19 (V): CB 31.269 31.269 31.303 -0.034 RESID 20 (Y): N 116.865 116.865 118.605 -1.740 RESID 20 (Y): HA 4.125 4.125 4.273 -0.148 RESID 20 (Y): C 179.914 179.914 178.599 1.315 RESID 20 (Y): CA 62.330 62.330 59.601 2.729 RESID 20 (Y): CB 37.182 37.182 37.665 -0.483 RESID 20 (Y): H 8.138 8.138 8.238 -0.100 RESID 21 (I): N 122.973 122.973 119.305 3.668 RESID 21 (I): HA 3.658 3.658 3.598 0.060 RESID 21 (I): C 176.306 176.306 177.479 -1.173 RESID 21 (I): CA 66.099 66.099 63.990 2.109 RESID 21 (I): CB 37.886 37.886 37.913 -0.027 RESID 21 (I): H 8.112 8.112 8.350 -0.238 RESID 22 (A): N 122.302 122.302 121.750 0.552 RESID 22 (A): HA 3.847 3.847 3.967 -0.120 RESID 22 (A): C 179.987 179.987 179.043 0.944 RESID 22 (A): CA 55.184 55.184 55.060 0.124 RESID 22 (A): CB 18.934 18.934 19.097 -0.163 RESID 22 (A): H 7.839 7.839 8.355 -0.516 RESID 23 (I): N 119.408 119.408 111.809 7.599 RESID 23 (I): HA 4.370 4.370 4.188 0.182 RESID 23 (I): C 180.184 180.184 176.626 3.558 RESID 23 (I): CA 63.705 63.705 62.798 0.907 RESID 23 (I): CB 38.342 38.342 38.659 -0.317 RESID 23 (I): H 8.328 8.328 8.053 0.275 RESID 24 (E): N 125.684 125.684 119.110 6.574 RESID 24 (E): HA 3.888 3.888 4.368 -0.480 RESID 24 (E): C 178.861 178.861 177.184 1.677 RESID 24 (E): CA 52.588 52.588 56.463 -3.875 RESID 24 (E): CB 29.086 29.086 30.098 -1.012 RESID 24 (E): H 8.344 8.344 8.126 0.218 RESID 25 (A): N 117.589 117.589 121.714 -4.125 RESID 25 (A): HA 4.192 4.192 4.211 -0.019 RESID 25 (A): C 177.866 177.866 176.674 1.192 RESID 25 (A): CA 52.460 52.460 52.928 -0.468 RESID 25 (A): CB 19.331 19.331 19.066 0.265 RESID 25 (A): H 8.228 8.228 7.750 0.478 RESID 26 (G): N 129.923 129.923 102.624 27.299 RESID 26 (G): C 173.535 173.535 174.878 -1.343 RESID 26 (G): CA 44.787 44.787 44.859 -0.072 RESID 26 (G): H 8.189 8.189 7.670 0.519 RESID 27 (T): N 119.446 119.446 116.260 3.186 RESID 27 (T): HA 4.445 4.445 4.371 0.074 RESID 27 (T): C 176.521 176.521 174.303 2.218 RESID 27 (T): CA 66.568 66.568 64.279 2.289 RESID 27 (T): CB 51.731 51.731 70.097 -18.366 RESID 27 (T): H 7.919 7.919 7.664 0.255 RESID 28 (L): N 119.632 119.632 119.138 0.494 RESID 28 (L): HA 5.013 5.013 4.415 0.598 RESID 28 (L): C 173.798 173.798 174.342 -0.544 RESID 28 (L): CA 52.000 52.000 53.303 -1.303 RESID 28 (L): CB 46.821 46.821 44.778 2.043 RESID 28 (L): H 7.026 7.026 7.381 -0.355 RESID 29 (A): N 121.053 121.053 119.925 1.128 RESID 29 (A): HA 4.392 4.392 4.465 -0.073 RESID 29 (A): C 173.471 173.471 173.929 -0.458 RESID 29 (A): CA 50.683 50.683 50.061 0.622 RESID 29 (A): CB 22.970 22.970 21.792 1.178 RESID 29 (A): H 8.856 8.856 7.914 0.942 RESID 30 (E): N 119.234 119.234 118.847 0.387 RESID 30 (E): HA 4.799 4.799 4.388 0.411 RESID 30 (E): C 176.292 176.292 174.726 1.566 RESID 30 (E): CA 53.461 53.461 54.363 -0.902 RESID 30 (E): CB 33.135 33.135 30.964 2.171 RESID 30 (E): H 8.244 8.244 8.098 0.146 RESID 31 (C): N 129.774 129.774 123.028 6.746 RESID 31 (C): HA 4.312 4.312 4.442 -0.130 RESID 31 (C): C 175.519 175.519 176.997 -1.478 RESID 31 (C): CA 61.544 61.544 60.357 1.187 RESID 31 (C): CB 28.588 28.588 27.596 0.992 RESID 31 (C): H 8.586 8.586 8.800 -0.214 RESID 32 (E): N 126.867 126.867 126.854 0.013 RESID 32 (E): HA 4.089 4.089 4.176 -0.087 RESID 32 (E): C 177.061 177.061 176.115 0.946 RESID 32 (E): CA 58.728 58.728 58.566 0.162 RESID 32 (E): CB 30.433 30.433 29.721 0.712 RESID 32 (E): H 8.756 8.756 8.947 -0.191 RESID 33 (V): N 122.528 122.528 115.661 6.867 RESID 33 (V): HA 3.818 3.818 4.181 -0.363 RESID 33 (V): C 176.434 176.434 174.920 1.514 RESID 33 (V): CA 64.132 64.132 61.968 2.164 RESID 33 (V): CB 33.744 33.744 33.081 0.663 RESID 33 (V): H 8.935 8.935 7.843 1.092 RESID 34 (H): N 126.015 126.015 119.951 6.064 RESID 34 (H): HA 4.575 4.575 4.876 -0.301 RESID 34 (H): C 173.077 173.077 174.021 -0.944 RESID 34 (H): CA 56.635 56.635 53.672 2.963 RESID 34 (H): CB 28.789 28.789 28.971 -0.183 RESID 34 (H): H 8.834 8.834 7.717 1.117 RESID 35 (E): N 122.059 122.059 125.814 -3.755 RESID 35 (E): HA 4.097 4.097 4.258 -0.161 RESID 35 (E): C 178.839 178.839 177.317 1.522 RESID 35 (E): CA 58.068 58.068 57.419 0.649 RESID 35 (E): CB 29.733 29.733 30.154 -0.421 RESID 35 (E): H 7.643 7.643 8.871 -1.228 RESID 36 (G): N 114.969 114.969 115.182 -0.213 RESID 36 (G): C 173.165 173.165 174.380 -1.215 RESID 36 (G): CA 44.986 44.986 45.183 -0.197 RESID 36 (G): H 10.615 10.615 8.889 1.726 RESID 37 (T): N 116.476 116.476 118.716 -2.240 RESID 37 (T): HA 4.466 4.466 4.610 -0.144 RESID 37 (T): C 172.121 172.121 173.349 -1.228 RESID 37 (T): CA 62.490 62.490 62.632 -0.142 RESID 37 (T): CB 68.752 68.752 69.348 -0.596 RESID 37 (T): H 7.669 7.669 7.654 0.015 RESID 38 (Y): N 124.951 124.951 122.977 1.974 RESID 38 (Y): HA 5.635 5.635 4.642 0.993 RESID 38 (Y): C 174.538 174.538 173.994 0.544 RESID 38 (Y): CA 56.001 56.001 57.632 -1.631 RESID 38 (Y): CB 42.611 42.611 43.383 -0.772 RESID 38 (Y): H 8.622 8.622 8.593 0.029 RESID 39 (F): N 115.194 115.194 115.066 0.128 RESID 39 (F): HA 5.084 5.084 4.927 0.157 RESID 39 (F): C 173.379 173.379 172.517 0.862 RESID 39 (F): CA 55.938 55.938 58.068 -2.130 RESID 39 (F): CB 39.220 39.220 40.285 -1.065 RESID 39 (F): H 8.483 8.483 8.966 -0.483 RESID 40 (S): N 114.429 114.429 120.844 -6.415 RESID 40 (S): HA 4.341 4.341 4.528 -0.187 RESID 40 (S): C 173.355 173.355 174.623 -1.268 RESID 40 (S): CA 60.726 60.726 57.889 2.837 RESID 40 (S): CB 63.544 63.544 64.567 -1.023 RESID 40 (S): H 9.519 9.519 8.515 1.004 RESID 41 (D): N 125.551 125.551 124.104 1.447 RESID 41 (D): HA 4.913 4.913 4.482 0.431 RESID 41 (D): C 176.230 176.230 176.173 0.057 RESID 41 (D): CA 53.739 53.739 54.742 -1.003 RESID 41 (D): CB 39.725 39.725 40.174 -0.449 RESID 41 (D): H 8.431 8.431 8.663 -0.232 RESID 42 (S): N 114.674 114.674 118.709 -4.035 RESID 42 (S): HA 4.370 4.370 4.357 0.013 RESID 42 (S): C 177.229 177.229 175.916 1.313 RESID 42 (S): CA 59.770 59.770 59.561 0.209 RESID 42 (S): CB 62.951 62.951 63.515 -0.564 RESID 42 (S): H 9.001 9.001 8.110 0.891 RESID 43 (G): N 130.573 130.573 116.211 14.362 RESID 43 (G): C 172.823 172.823 173.801 -0.978 RESID 43 (G): CA 45.829 45.829 44.918 0.911 RESID 43 (G): H 8.261 8.261 8.876 -0.615 RESID 44 (D): N 120.029 120.029 121.134 -1.105 RESID 44 (D): HA 4.741 4.741 4.981 -0.240 RESID 44 (D): C 176.327 176.327 175.092 1.235 RESID 44 (D): CA 53.309 53.309 53.403 -0.094 RESID 44 (D): CB 40.067 40.067 42.005 -1.938 RESID 44 (D): H 8.583 8.583 7.843 0.740 RESID 45 (I): N 129.584 129.584 122.197 7.387 RESID 45 (I): HA 3.691 3.691 3.956 -0.265 RESID 45 (I): C 177.352 177.352 178.032 -0.680 RESID 45 (I): CA 64.967 64.967 63.887 1.080 RESID 45 (I): CB 37.813 37.813 38.291 -0.478 RESID 45 (I): H 8.589 8.589 8.407 0.182 RESID 46 (S): N 117.808 117.808 115.375 2.433 RESID 46 (S): HA 4.338 4.338 4.193 0.145 RESID 46 (S): C 177.116 177.116 175.887 1.229 RESID 46 (S): CA 61.744 61.744 61.337 0.407 RESID 46 (S): CB 62.502 62.502 62.575 -0.073 RESID 46 (S): H 8.275 8.275 8.325 -0.050 RESID 47 (E): N 121.839 121.839 122.969 -1.130 RESID 47 (E): HA 4.042 4.042 4.071 -0.029 RESID 47 (E): C 178.981 178.981 177.619 1.362 RESID 47 (E): CA 59.418 59.418 58.458 0.960 RESID 47 (E): CB 29.258 29.258 29.150 0.108 RESID 47 (E): H 7.372 7.372 8.385 -1.013 RESID 48 (A): N 122.935 122.935 121.367 1.568 RESID 48 (A): HA 3.861 3.861 4.097 -0.236 RESID 48 (A): C 178.641 178.641 179.416 -0.775 RESID 48 (A): CA 55.325 55.325 54.981 0.344 RESID 48 (A): CB 17.392 17.392 18.549 -1.157 RESID 48 (A): H 6.925 6.925 7.585 -0.660 RESID 49 (E): N 118.249 118.249 118.725 -0.476 RESID 49 (E): HA 3.613 3.613 4.051 -0.438 RESID 49 (E): C 177.879 177.879 178.419 -0.540 RESID 49 (E): CA 60.322 60.322 59.005 1.317 RESID 49 (E): CB 28.868 28.868 29.227 -0.359 RESID 49 (E): H 8.288 8.288 7.875 0.413 RESID 50 (E): N 117.450 117.450 121.744 -4.294 RESID 50 (E): HA 3.922 3.922 4.148 -0.226 RESID 50 (E): C 179.532 179.532 178.973 0.559 RESID 50 (E): CA 59.753 59.753 59.159 0.594 RESID 50 (E): CB 29.028 29.028 29.981 -0.953 RESID 50 (E): H 8.108 8.108 8.055 0.053 RESID 51 (L): N 120.169 120.169 119.047 1.122 RESID 51 (L): HA 4.307 4.307 4.255 0.052 RESID 51 (L): C 178.285 178.285 178.758 -0.473 RESID 51 (L): CA 57.438 57.438 58.119 -0.681 RESID 51 (L): CB 40.766 40.766 40.628 0.138 RESID 51 (L): H 7.835 7.835 8.518 -0.683 RESID 52 (A): N 121.167 121.167 124.167 -3.000 RESID 52 (A): HA 3.795 3.795 4.080 -0.285 RESID 52 (A): C 178.611 178.611 179.384 -0.773 RESID 52 (A): CA 55.647 55.647 55.097 0.550 RESID 52 (A): CB 18.176 18.176 18.714 -0.538 RESID 52 (A): H 8.286 8.286 7.990 0.296 RESID 53 (R): N 115.092 115.092 119.749 -4.657 RESID 53 (R): HA 3.727 3.727 4.113 -0.386 RESID 53 (R): C 179.136 179.136 178.520 0.616 RESID 53 (R): CA 60.608 60.608 59.020 1.588 RESID 53 (R): CB 29.520 29.520 29.926 -0.406 RESID 53 (R): H 7.957 7.957 8.526 -0.569 RESID 54 (E): N 122.263 122.263 120.046 2.217 RESID 54 (E): HA 4.064 4.064 4.087 -0.023 RESID 54 (E): C 179.159 179.159 178.512 0.647 RESID 54 (E): CA 59.418 59.418 59.055 0.363 RESID 54 (E): CB 29.888 29.888 29.327 0.561 RESID 54 (E): H 8.089 8.089 8.376 -0.287 RESID 55 (K): N 118.511 118.511 120.115 -1.604 RESID 55 (K): HA 3.810 3.810 4.052 -0.242 RESID 55 (K): C 179.078 179.078 179.405 -0.327 RESID 55 (K): CA 59.810 59.810 59.155 0.655 RESID 55 (K): CB 32.743 32.743 32.049 0.694 RESID 55 (K): H 9.118 9.118 8.232 0.886 RESID 56 (F): N 119.918 119.918 119.710 0.208 RESID 56 (F): HA 3.862 3.862 4.428 -0.566 RESID 56 (F): H 8.456 8.456 8.933 -0.477 RESID 57 (E): N 121.819 121.819 121.008 0.811 RESID 57 (E): HA 4.128 4.128 4.248 -0.120 RESID 57 (E): C 177.889 177.889 178.226 -0.337 RESID 57 (E): CA 59.238 59.238 59.300 -0.062 RESID 57 (E): CB 29.483 29.483 29.170 0.313 RESID 57 (E): H 8.153 8.153 8.533 -0.380 RESID 58 (K): N 115.784 115.784 119.395 -3.611 RESID 58 (K): HA 4.267 4.267 4.278 -0.011 RESID 58 (K): C 176.710 176.710 175.971 0.739 RESID 58 (K): CA 56.742 56.742 54.950 1.792 RESID 58 (K): CB 33.027 33.027 32.236 0.791 RESID 58 (K): H 7.684 7.684 7.571 0.113 RESID 59 (G): N 130.075 130.075 107.964 22.111 RESID 59 (G): C 175.969 175.969 172.915 3.054 RESID 59 (G): CA 46.330 46.330 45.215 1.115 RESID 59 (G): H 7.644 7.644 8.173 -0.529 RESID 60 (E): N 117.714 117.714 119.480 -1.766 RESID 60 (E): HA 4.339 4.339 4.852 -0.513 RESID 60 (E): C 175.359 175.359 175.184 0.175 RESID 60 (E): CA 55.533 55.533 54.841 0.692 RESID 60 (E): CB 30.356 30.356 31.010 -0.654 RESID 60 (E): H 8.008 8.008 8.043 -0.035 RESID 61 (V): N 120.144 120.144 118.676 1.468 RESID 61 (V): HA 4.522 4.522 4.086 0.436 RESID 61 (V): C 176.175 176.175 175.188 0.987 RESID 61 (V): CA 61.267 61.267 61.217 0.050 RESID 61 (V): CB 33.686 33.686 32.825 0.861 RESID 61 (V): H 7.745 7.745 8.049 -0.304 RESID 62 (S): N 126.283 126.283 118.580 7.703 RESID 62 (S): HA 4.644 4.644 4.608 0.036 RESID 62 (S): C 176.781 176.781 175.217 1.564 RESID 62 (S): CA 60.796 60.796 58.603 2.193 RESID 62 (S): CB 65.061 65.061 64.081 0.980 RESID 62 (S): H 11.396 11.396 8.500 2.896 RESID 63 (N): N 118.526 118.526 120.594 -2.068 RESID 63 (N): HA 4.732 4.732 4.569 0.163 RESID 63 (N): C 172.632 172.632 175.835 -3.203 RESID 63 (N): CA 54.586 54.586 55.119 -0.533 RESID 63 (N): CB 39.772 39.772 38.768 1.004 RESID 63 (N): H 10.333 10.333 8.333 2.000 RESID 64 (F): N 112.992 112.992 118.734 -5.742 RESID 64 (F): HA 4.866 4.866 4.538 0.328 RESID 64 (F): C 174.310 174.310 174.400 -0.090 RESID 64 (F): CA 56.626 56.626 57.776 -1.150 RESID 64 (F): CB 42.883 42.883 41.178 1.705 RESID 64 (F): H 6.971 6.971 7.809 -0.838 RESID 65 (D): HA 4.888 4.888 3.988 0.900 RESID 65 (D): C 175.049 175.049 174.690 0.359 RESID 65 (D): CA 53.647 53.647 54.480 -0.833 RESID 65 (D): CB 41.367 41.367 39.429 1.938 RESID 66 (D): N 119.568 119.568 117.223 2.345 RESID 66 (D): HA 4.861 4.861 4.303 0.558 RESID 66 (D): C 175.858 175.858 177.635 -1.777 RESID 66 (D): CA 52.663 52.663 54.594 -1.931 RESID 66 (D): CB 44.261 44.261 41.846 2.415 RESID 66 (D): H 7.413 7.413 7.651 -0.238 RESID 67 (V): N 127.826 127.826 120.173 7.653 RESID 67 (V): HA 2.982 2.982 3.732 -0.750 RESID 67 (V): C 175.173 175.173 177.204 -2.031 RESID 67 (V): CA 64.211 64.211 65.859 -1.648 RESID 67 (V): CB 30.848 30.848 31.995 -1.147 RESID 67 (V): H 8.298 8.298 8.558 -0.260 RESID 68 (E): N 120.580 120.580 119.589 0.991 RESID 68 (E): HA 4.049 4.049 4.083 -0.034 RESID 68 (E): C 180.052 180.052 178.653 1.399 RESID 68 (E): CA 57.858 57.858 60.043 -2.185 RESID 68 (E): CB 27.404 27.404 28.772 -1.368 RESID 68 (E): H 7.909 7.909 8.495 -0.586 RESID 69 (E): N 121.347 121.347 118.623 2.724 RESID 69 (E): HA 3.932 3.932 4.102 -0.170 RESID 69 (E): C 179.095 179.095 179.025 0.070 RESID 69 (E): CA 58.987 58.987 58.307 0.680 RESID 69 (E): CB 29.520 29.520 28.938 0.582 RESID 69 (E): H 7.669 7.669 8.501 -0.832 RESID 70 (L): N 120.330 120.330 121.296 -0.966 RESID 70 (L): HA 2.945 2.945 4.131 -1.186 RESID 70 (L): C 177.014 177.014 178.700 -1.686 RESID 70 (L): CA 57.479 57.479 58.143 -0.664 RESID 70 (L): CB 40.244 40.244 42.218 -1.974 RESID 70 (L): H 7.184 7.184 8.015 -0.831 RESID 71 (V): N 118.625 118.625 115.500 3.125 RESID 71 (V): HA 3.070 3.070 3.532 -0.462 RESID 71 (V): C 177.049 177.049 177.696 -0.647 RESID 71 (V): CA 67.888 67.888 66.268 1.620 RESID 71 (V): CB 31.395 31.395 31.233 0.163 RESID 71 (V): H 8.262 8.262 8.414 -0.152 RESID 72 (K): N 116.770 116.770 119.385 -2.615 RESID 72 (K): HA 3.837 3.837 4.119 -0.282 RESID 72 (K): C 179.439 179.439 178.657 0.782 RESID 72 (K): CA 59.954 59.954 59.000 0.954 RESID 72 (K): CB 32.619 32.619 31.757 0.862 RESID 72 (K): H 7.791 7.791 8.157 -0.366 RESID 73 (K): N 121.221 121.221 119.876 1.345 RESID 73 (K): HA 4.216 4.216 4.124 0.092 RESID 73 (K): C 177.539 177.539 178.940 -1.401 RESID 73 (K): CA 57.324 57.324 59.200 -1.876 RESID 73 (K): CB 31.906 31.906 32.404 -0.498 RESID 73 (K): H 7.796 7.796 7.717 0.079 RESID 74 (V): N 119.691 119.691 120.835 -1.144 RESID 74 (V): HA 3.415 3.415 3.835 -0.420 RESID 74 (V): C 177.638 177.638 178.174 -0.536 RESID 74 (V): CA 66.863 66.863 66.066 0.797 RESID 74 (V): H 8.445 8.445 8.310 0.135 RESID 75 (V): N 120.095 120.095 117.439 2.656 RESID 75 (V): HA 3.352 3.352 3.744 -0.392 RESID 75 (V): C 177.621 177.621 177.663 -0.042 RESID 75 (V): CA 67.759 67.759 66.287 1.472 RESID 75 (V): CB 29.156 29.156 30.969 -1.813 RESID 75 (V): H 8.521 8.521 8.260 0.261 RESID 76 (A): N 120.276 120.276 123.724 -3.448 RESID 76 (A): HA 4.191 4.191 3.981 0.210 RESID 76 (A): C 181.968 181.968 179.619 2.349 RESID 76 (A): CA 55.481 55.481 55.403 0.078 RESID 76 (A): CB 18.395 18.395 18.128 0.267 RESID 76 (A): H 7.839 7.839 7.908 -0.069 RESID 77 (V): N 114.746 114.746 118.670 -3.924 RESID 77 (V): HA 4.018 4.018 3.618 0.400 RESID 77 (V): C 178.133 178.133 177.492 0.641 RESID 77 (V): CA 65.530 65.530 66.348 -0.818 RESID 77 (V): CB 30.943 30.943 31.986 -1.043 RESID 77 (V): H 8.662 8.662 8.111 0.551 RESID 78 (C): N 119.096 119.096 119.305 -0.209 RESID 78 (C): HA 3.991 3.991 3.924 0.067 RESID 78 (C): C 177.621 177.621 176.546 1.075 RESID 78 (C): CA 64.776 64.776 63.019 1.757 RESID 78 (C): CB 27.340 27.340 27.639 -0.299 RESID 78 (C): H 7.740 7.740 8.375 -0.635 RESID 79 (E): N 118.797 118.797 119.267 -0.470 RESID 79 (E): HA 4.036 4.036 4.049 -0.013 RESID 79 (E): C 179.135 179.135 179.095 0.040 RESID 79 (E): CA 58.900 58.900 58.945 -0.045 RESID 79 (E): CB 29.710 29.710 29.351 0.359 RESID 79 (E): H 8.106 8.106 8.376 -0.270 RESID 80 (E): N 119.483 119.483 120.348 -0.865 RESID 80 (E): HA 3.621 3.621 4.132 -0.511 RESID 80 (E): C 177.433 177.433 178.040 -0.607 RESID 80 (E): CA 58.711 58.711 58.556 0.155 RESID 80 (E): CB 30.658 30.658 29.599 1.059 RESID 80 (E): H 8.167 8.167 8.264 -0.097 RESID 81 (L): N 117.475 117.475 117.410 0.065 RESID 81 (L): HA 4.652 4.652 4.313 0.339 RESID 81 (L): C 177.355 177.355 177.043 0.312 RESID 81 (L): CA 54.409 54.409 54.871 -0.462 RESID 81 (L): CB 41.453 41.453 42.815 -1.362 RESID 81 (L): H 8.145 8.145 7.694 0.451 RESID 82 (G): N 127.998 127.998 107.778 20.220 RESID 82 (G): C 175.024 175.024 173.798 1.226 RESID 82 (G): CA 47.639 47.639 45.907 1.732 RESID 82 (G): H 7.218 7.218 7.608 -0.390 RESID 83 (A): N 126.068 126.068 121.875 4.193 RESID 83 (A): HA 4.501 4.501 4.622 -0.121 RESID 83 (A): C 177.567 177.567 175.730 1.837 RESID 83 (A): CA 52.104 52.104 51.248 0.856 RESID 83 (A): CB 20.574 20.574 21.781 -1.207 RESID 83 (A): H 8.202 8.202 7.483 0.719 RESID 84 (E): N 118.661 118.661 120.457 -1.796 RESID 84 (E): HA 4.252 4.252 4.710 -0.458 RESID 84 (E): C 175.915 175.915 175.501 0.414 RESID 84 (E): CA 58.671 58.671 55.689 2.982 RESID 84 (E): CB 30.666 30.666 31.019 -0.353 RESID 84 (E): H 9.004 9.004 8.998 0.006 RESID 85 (E): N 111.162 111.162 117.296 -6.134 RESID 85 (E): HA 3.881 3.881 4.260 -0.379 RESID 85 (E): C 173.815 173.815 173.990 -0.175 RESID 85 (E): CA 53.657 53.657 56.959 -3.302 RESID 85 (E): CB 32.364 32.364 32.679 -0.315 RESID 85 (E): H 7.318 7.318 8.310 -0.992 RESID 86 (C): N 122.106 122.106 123.574 -1.468 RESID 86 (C): HA 4.078 4.078 4.813 -0.735 RESID 86 (C): C 177.088 177.088 176.235 0.853 RESID 86 (C): CA 59.470 59.470 57.495 1.976 RESID 86 (C): CB 29.441 29.441 25.126 4.315 RESID 86 (C): H 8.035 8.035 8.810 -0.775 RESID 87 (F): N 129.406 129.406 128.758 0.648 RESID 87 (F): HA 4.492 4.492 4.200 0.292 RESID 87 (F): C 176.921 176.921 176.750 0.171 RESID 87 (F): CA 59.597 59.597 59.940 -0.343 RESID 87 (F): CB 38.939 38.939 39.000 -0.061 RESID 87 (F): H 8.292 8.292 8.546 -0.254 RESID 88 (S): N 118.356 118.356 115.694 2.662 RESID 88 (S): HA 4.131 4.131 4.244 -0.113 RESID 88 (S): C 174.940 174.940 176.770 -1.830 RESID 88 (S): CA 60.832 60.832 60.935 -0.103 RESID 88 (S): CB 62.143 62.143 62.958 -0.815 RESID 88 (S): H 8.436 8.436 8.436 0.000 RESID 89 (C): N 125.476 125.476 119.266 6.210 RESID 89 (C): HA 4.113 4.113 4.422 -0.309 RESID 89 (C): C 174.660 174.660 176.218 -1.558 RESID 89 (C): CA 63.763 63.763 60.868 2.895 RESID 89 (C): CB 30.435 30.435 26.373 4.061 RESID 89 (C): H 7.699 7.699 8.217 -0.518 RESID 90 (D): N 119.756 119.756 117.156 2.600 RESID 90 (D): HA 4.517 4.517 4.694 -0.177 RESID 90 (D): C 175.429 175.429 175.092 0.337 RESID 90 (D): CA 54.042 54.042 54.428 -0.386 RESID 90 (D): CB 42.007 42.007 41.736 0.271 RESID 90 (D): H 7.569 7.569 8.008 -0.439 RESID 91 (F): N 120.531 120.531 121.557 -1.026 RESID 91 (F): HA 4.629 4.629 4.313 0.316 RESID 91 (F): C 174.893 174.893 174.244 0.649 RESID 91 (F): CA 57.260 57.260 58.019 -0.759 RESID 91 (F): CB 39.545 39.545 40.932 -1.387 RESID 91 (F): H 7.910 7.910 7.366 0.544 N HA C CA CB H RESID 18 (A): -6.093 ----- ----- 0.144 -0.545 -0.925 RESID 19 (V): ----- ----- 0.123 0.708 -0.034 ----- RESID 20 (Y): -1.740 -0.148 1.315 2.729 -0.483 -0.100 RESID 21 (I): 3.668 0.060 -1.173 2.109 -0.027 -0.238 RESID 22 (A): 0.552 -0.120 0.944 0.124 -0.163 -0.516 RESID 23 (I): 7.599 0.182 3.558 0.907 -0.317 0.275 RESID 24 (E): 6.574 -0.480 1.677 -3.875 -1.012 0.218 RESID 25 (A): -4.125 -0.019 1.192 -0.468 0.265 0.478 RESID 26 (G): 27.299 ----- -1.343 -0.072 ----- 0.519 RESID 27 (T): 3.186 0.074 2.218 2.289 -18.366 0.255 RESID 28 (L): 0.494 0.598 -0.544 -1.303 2.043 -0.355 RESID 29 (A): 1.128 -0.073 -0.458 0.622 1.178 0.942 RESID 30 (E): 0.387 0.411 1.566 -0.902 2.171 0.146 RESID 31 (C): 6.746 -0.130 -1.478 1.187 0.992 -0.214 RESID 32 (E): 0.013 -0.087 0.946 0.162 0.712 -0.191 RESID 33 (V): 6.867 -0.363 1.514 2.164 0.663 1.092 RESID 34 (H): 6.064 -0.301 -0.944 2.963 -0.183 1.117 RESID 35 (E): -3.755 -0.161 1.522 0.649 -0.421 -1.228 RESID 36 (G): -0.213 ----- -1.215 -0.197 ----- 1.726 RESID 37 (T): -2.240 -0.144 -1.228 -0.142 -0.596 0.015 RESID 38 (Y): 1.974 0.993 0.544 -1.631 -0.772 0.029 RESID 39 (F): 0.128 0.157 0.862 -2.130 -1.065 -0.483 RESID 40 (S): -6.415 -0.187 -1.268 2.837 -1.023 1.004 RESID 41 (D): 1.447 0.431 0.057 -1.003 -0.449 -0.232 RESID 42 (S): -4.035 0.013 1.313 0.209 -0.564 0.891 RESID 43 (G): 14.362 ----- -0.978 0.911 ----- -0.615 RESID 44 (D): -1.105 -0.240 1.235 -0.094 -1.938 0.740 RESID 45 (I): 7.387 -0.265 -0.680 1.080 -0.478 0.182 RESID 46 (S): 2.433 0.145 1.229 0.407 -0.073 -0.050 RESID 47 (E): -1.130 -0.029 1.362 0.960 0.108 -1.013 RESID 48 (A): 1.568 -0.236 -0.775 0.344 -1.157 -0.660 RESID 49 (E): -0.476 -0.438 -0.540 1.317 -0.359 0.413 RESID 50 (E): -4.294 -0.226 0.559 0.594 -0.953 0.053 RESID 51 (L): 1.122 0.052 -0.473 -0.681 0.138 -0.683 RESID 52 (A): -3.000 -0.285 -0.773 0.550 -0.538 0.296 RESID 53 (R): -4.657 -0.386 0.616 1.588 -0.406 -0.569 RESID 54 (E): 2.217 -0.023 0.647 0.363 0.561 -0.287 RESID 55 (K): -1.604 -0.242 -0.327 0.655 0.694 0.886 RESID 56 (F): 0.208 -0.566 ----- ----- ----- -0.477 RESID 57 (E): 0.811 -0.120 -0.337 -0.062 0.313 -0.380 RESID 58 (K): -3.611 -0.011 0.739 1.792 0.791 0.113 RESID 59 (G): 22.111 ----- 3.054 1.115 ----- -0.529 RESID 60 (E): -1.766 -0.513 0.175 0.692 -0.654 -0.035 RESID 61 (V): 1.468 0.436 0.987 0.050 0.861 -0.304 RESID 62 (S): 7.703 0.036 1.564 2.193 0.980 2.896 RESID 63 (N): -2.068 0.163 -3.203 -0.533 1.004 2.000 RESID 64 (F): -5.742 0.328 -0.090 -1.150 1.705 -0.838 RESID 65 (D): ----- 0.900 0.359 -0.833 1.938 ----- RESID 66 (D): 2.345 0.558 -1.777 -1.931 2.415 -0.238 RESID 67 (V): 7.653 -0.750 -2.031 -1.648 -1.147 -0.260 RESID 68 (E): 0.991 -0.034 1.399 -2.185 -1.368 -0.586 RESID 69 (E): 2.724 -0.170 0.070 0.680 0.582 -0.832 RESID 70 (L): -0.966 -1.186 -1.686 -0.664 -1.974 -0.831 RESID 71 (V): 3.125 -0.462 -0.647 1.620 0.163 -0.152 RESID 72 (K): -2.615 -0.282 0.782 0.954 0.862 -0.366 RESID 73 (K): 1.345 0.092 -1.401 -1.876 -0.498 0.079 RESID 74 (V): -1.144 -0.420 -0.536 0.797 ----- 0.135 RESID 75 (V): 2.656 -0.392 -0.042 1.472 -1.813 0.261 RESID 76 (A): -3.448 0.210 2.349 0.078 0.267 -0.069 RESID 77 (V): -3.924 0.400 0.641 -0.818 -1.043 0.551 RESID 78 (C): -0.209 0.067 1.075 1.757 -0.299 -0.635 RESID 79 (E): -0.470 -0.013 0.040 -0.045 0.359 -0.270 RESID 80 (E): -0.865 -0.511 -0.607 0.155 1.059 -0.097 RESID 81 (L): 0.065 0.339 0.312 -0.462 -1.362 0.451 RESID 82 (G): 20.220 ----- 1.226 1.732 ----- -0.390 RESID 83 (A): 4.193 -0.121 1.837 0.856 -1.207 0.719 RESID 84 (E): -1.796 -0.458 0.414 2.982 -0.353 0.006 RESID 85 (E): -6.134 -0.379 -0.175 -3.302 -0.315 -0.992 RESID 86 (C): -1.468 -0.735 0.853 1.976 4.315 -0.775 RESID 87 (F): 0.648 0.292 0.171 -0.343 -0.061 -0.254 RESID 88 (S): 2.662 -0.113 -1.830 -0.103 -0.815 0.000 RESID 89 (C): 6.210 -0.309 -1.558 2.895 4.061 -0.518 RESID 90 (D): 2.600 -0.177 0.337 -0.386 0.271 -0.439 RESID 91 (F): -1.026 0.316 0.649 -0.759 -1.387 0.544 DATA CS_STAT_INFO N RMS: 6.154 ppm Count: 72 Average Difference: -1.539 +/- 6.001 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 77 Average Difference: 0.045 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.260 ppm Count: 73 Average Difference: -0.206 +/- 1.252 ppm DATA CS_STAT_INFO CA RMS: 1.444 ppm Count: 73 Average Difference: -0.312 +/- 1.419 ppm DATA CS_STAT_INFO CB RMS: 2.547 ppm Count: 67 Average Difference: 0.220 +/- 2.557 ppm DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 72 Average Difference: -0.006 +/- 0.716 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 17 (E): C 178.498 178.498 176.389 2.109 RESID 18 (A): N 117.689 117.689 127.246 -9.557 RESID 18 (A): CA 55.374 55.374 55.242 0.132 RESID 18 (A): CB 18.425 18.425 18.520 -0.095 RESID 18 (A): H 8.085 8.085 8.851 -0.766 RESID 19 (V): C 177.450 177.450 177.254 0.196 RESID 19 (V): CA 66.812 66.812 66.037 0.775 RESID 19 (V): CB 31.269 31.269 31.415 -0.146 RESID 20 (Y): N 116.865 116.865 119.108 -2.243 RESID 20 (Y): HA 4.125 4.125 4.154 -0.029 RESID 20 (Y): C 179.914 179.914 178.118 1.796 RESID 20 (Y): CA 62.330 62.330 60.224 2.107 RESID 20 (Y): CB 37.182 37.182 37.803 -0.621 RESID 20 (Y): H 8.138 8.138 8.179 -0.041 RESID 21 (I): N 122.973 122.973 118.957 4.016 RESID 21 (I): HA 3.658 3.658 3.788 -0.130 RESID 21 (I): C 176.306 176.306 177.378 -1.072 RESID 21 (I): CA 66.099 66.099 63.430 2.669 RESID 21 (I): CB 37.886 37.886 38.195 -0.309 RESID 21 (I): H 8.112 8.112 8.745 -0.633 RESID 22 (A): N 122.302 122.302 121.890 0.412 RESID 22 (A): HA 3.847 3.847 4.082 -0.235 RESID 22 (A): C 179.987 179.987 179.194 0.793 RESID 22 (A): CA 55.184 55.184 55.259 -0.075 RESID 22 (A): CB 18.934 18.934 18.441 0.493 RESID 22 (A): H 7.839 7.839 7.736 0.103 RESID 23 (I): N 119.408 119.408 116.213 3.195 RESID 23 (I): HA 4.370 4.370 4.095 0.275 RESID 23 (I): C 180.184 180.184 175.826 4.358 RESID 23 (I): CA 63.705 63.705 62.905 0.800 RESID 23 (I): CB 38.342 38.342 38.824 -0.482 RESID 23 (I): H 8.328 8.328 8.430 -0.102 RESID 24 (E): N 125.684 125.684 120.132 5.552 RESID 24 (E): HA 3.888 3.888 4.273 -0.385 RESID 24 (E): C 178.861 178.861 177.075 1.786 RESID 24 (E): CA 52.588 52.588 56.416 -3.828 RESID 24 (E): CB 29.086 29.086 29.611 -0.525 RESID 24 (E): H 8.344 8.344 8.364 -0.020 RESID 25 (A): N 117.589 117.589 121.107 -3.518 RESID 25 (A): HA 4.192 4.192 4.330 -0.138 RESID 25 (A): C 177.866 177.866 177.414 0.452 RESID 25 (A): CA 52.460 52.460 52.683 -0.223 RESID 25 (A): CB 19.331 19.331 19.084 0.246 RESID 25 (A): H 8.228 8.228 7.759 0.469 RESID 26 (G): N 129.923 129.923 104.812 25.111 RESID 26 (G): C 173.535 173.535 175.376 -1.841 RESID 26 (G): CA 44.787 44.787 45.149 -0.362 RESID 26 (G): H 8.189 8.189 7.588 0.601 RESID 27 (T): N 119.446 119.446 117.000 2.446 RESID 27 (T): HA 4.445 4.445 4.099 0.346 RESID 27 (T): C 176.521 176.521 174.893 1.628 RESID 27 (T): CA 66.568 66.568 66.023 0.545 RESID 27 (T): CB 51.731 51.731 69.426 -17.695 RESID 27 (T): H 7.919 7.919 7.796 0.123 RESID 28 (L): N 119.632 119.632 114.905 4.727 RESID 28 (L): HA 5.013 5.013 4.533 0.480 RESID 28 (L): C 173.798 173.798 174.128 -0.330 RESID 28 (L): CA 52.000 52.000 53.205 -1.205 RESID 28 (L): CB 46.821 46.821 44.083 2.738 RESID 28 (L): H 7.026 7.026 7.346 -0.320 RESID 29 (A): N 121.053 121.053 120.556 0.497 RESID 29 (A): HA 4.392 4.392 4.569 -0.177 RESID 29 (A): C 173.471 173.471 174.296 -0.825 RESID 29 (A): CA 50.683 50.683 49.915 0.768 RESID 29 (A): CB 22.970 22.970 21.291 1.679 RESID 29 (A): H 8.856 8.856 7.766 1.090 RESID 30 (E): N 119.234 119.234 117.923 1.311 RESID 30 (E): HA 4.799 4.799 4.294 0.505 RESID 30 (E): C 176.292 176.292 174.895 1.397 RESID 30 (E): CA 53.461 53.461 54.042 -0.581 RESID 30 (E): CB 33.135 33.135 30.296 2.839 RESID 30 (E): H 8.244 8.244 7.704 0.540 RESID 31 (C): N 129.774 129.774 122.952 6.822 RESID 31 (C): HA 4.312 4.312 4.354 -0.042 RESID 31 (C): C 175.519 175.519 174.214 1.305 RESID 31 (C): CA 61.544 61.544 61.145 0.399 RESID 31 (C): CB 28.588 28.588 28.454 0.134 RESID 31 (C): H 8.586 8.586 8.340 0.246 RESID 32 (E): N 126.867 126.867 124.575 2.292 RESID 32 (E): HA 4.089 4.089 4.218 -0.129 RESID 32 (E): C 177.061 177.061 176.021 1.040 RESID 32 (E): CA 58.728 58.728 57.581 1.147 RESID 32 (E): CB 30.433 30.433 29.655 0.777 RESID 32 (E): H 8.756 8.756 8.356 0.400 RESID 33 (V): N 122.528 122.528 118.538 3.990 RESID 33 (V): HA 3.818 3.818 3.947 -0.129 RESID 33 (V): C 176.434 176.434 174.399 2.035 RESID 33 (V): CA 64.132 64.132 62.822 1.310 RESID 33 (V): CB 33.744 33.744 32.699 1.045 RESID 33 (V): H 8.935 8.935 7.432 1.503 RESID 34 (H): N 126.015 126.015 118.143 7.872 RESID 34 (H): HA 4.575 4.575 4.870 -0.295 RESID 34 (H): C 173.077 173.077 174.288 -1.211 RESID 34 (H): CA 56.635 56.635 53.854 2.781 RESID 34 (H): CB 28.789 28.789 30.180 -1.391 RESID 34 (H): H 8.834 8.834 7.468 1.366 RESID 35 (E): N 122.059 122.059 126.222 -4.163 RESID 35 (E): HA 4.097 4.097 4.245 -0.148 RESID 35 (E): C 178.839 178.839 177.329 1.510 RESID 35 (E): CA 58.068 58.068 57.877 0.191 RESID 35 (E): CB 29.733 29.733 30.198 -0.465 RESID 35 (E): H 7.643 7.643 8.691 -1.048 RESID 36 (G): N 114.969 114.969 112.846 2.123 RESID 36 (G): C 173.165 173.165 174.510 -1.345 RESID 36 (G): CA 44.986 44.986 45.027 -0.041 RESID 36 (G): H 10.615 10.615 9.062 1.553 RESID 37 (T): N 116.476 116.476 118.985 -2.509 RESID 37 (T): HA 4.466 4.466 4.557 -0.091 RESID 37 (T): C 172.121 172.121 173.114 -0.993 RESID 37 (T): CA 62.490 62.490 62.728 -0.238 RESID 37 (T): CB 68.752 68.752 69.379 -0.627 RESID 37 (T): H 7.669 7.669 7.707 -0.038 RESID 38 (Y): N 124.951 124.951 124.402 0.549 RESID 38 (Y): HA 5.635 5.635 4.655 0.980 RESID 38 (Y): C 174.538 174.538 173.992 0.546 RESID 38 (Y): CA 56.001 56.001 57.272 -1.271 RESID 38 (Y): CB 42.611 42.611 43.273 -0.662 RESID 38 (Y): H 8.622 8.622 8.540 0.082 RESID 39 (F): N 115.194 115.194 114.326 0.868 RESID 39 (F): HA 5.084 5.084 4.970 0.114 RESID 39 (F): C 173.379 173.379 172.476 0.903 RESID 39 (F): CA 55.938 55.938 57.941 -2.003 RESID 39 (F): CB 39.220 39.220 40.332 -1.112 RESID 39 (F): H 8.483 8.483 8.756 -0.273 RESID 40 (S): N 114.429 114.429 118.454 -4.025 RESID 40 (S): HA 4.341 4.341 4.591 -0.250 RESID 40 (S): C 173.355 173.355 173.813 -0.458 RESID 40 (S): CA 60.726 60.726 56.816 3.910 RESID 40 (S): CB 63.544 63.544 65.448 -1.904 RESID 40 (S): H 9.519 9.519 8.685 0.834 RESID 41 (D): N 125.551 125.551 126.508 -0.957 RESID 41 (D): HA 4.913 4.913 4.562 0.351 RESID 41 (D): C 176.230 176.230 175.626 0.604 RESID 41 (D): CA 53.739 53.739 55.359 -1.620 RESID 41 (D): CB 39.725 39.725 40.885 -1.160 RESID 41 (D): H 8.431 8.431 8.773 -0.342 RESID 42 (S): N 114.674 114.674 120.410 -5.736 RESID 42 (S): HA 4.370 4.370 4.409 -0.039 RESID 42 (S): C 177.229 177.229 175.722 1.507 RESID 42 (S): CA 59.770 59.770 59.859 -0.089 RESID 42 (S): CB 62.951 62.951 63.466 -0.515 RESID 42 (S): H 9.001 9.001 8.055 0.946 RESID 43 (G): N 130.573 130.573 113.891 16.682 RESID 43 (G): C 172.823 172.823 173.506 -0.683 RESID 43 (G): CA 45.829 45.829 45.032 0.797 RESID 43 (G): H 8.261 8.261 8.851 -0.590 RESID 44 (D): N 120.029 120.029 120.652 -0.623 RESID 44 (D): HA 4.741 4.741 4.902 -0.161 RESID 44 (D): C 176.327 176.327 176.562 -0.235 RESID 44 (D): CA 53.309 53.309 53.313 -0.004 RESID 44 (D): CB 40.067 40.067 41.071 -1.004 RESID 44 (D): H 8.583 8.583 7.856 0.727 RESID 45 (I): N 129.584 129.584 118.748 10.836 RESID 45 (I): HA 3.691 3.691 4.020 -0.329 RESID 45 (I): C 177.352 177.352 177.057 0.295 RESID 45 (I): CA 64.967 64.967 63.518 1.449 RESID 45 (I): CB 37.813 37.813 37.939 -0.126 RESID 45 (I): H 8.589 8.589 8.098 0.491 RESID 46 (S): N 117.808 117.808 116.665 1.143 RESID 46 (S): HA 4.338 4.338 4.149 0.189 RESID 46 (S): C 177.116 177.116 176.301 0.815 RESID 46 (S): CA 61.744 61.744 61.084 0.659 RESID 46 (S): CB 62.502 62.502 61.803 0.699 RESID 46 (S): H 8.275 8.275 8.357 -0.082 RESID 47 (E): N 121.839 121.839 122.360 -0.521 RESID 47 (E): HA 4.042 4.042 4.050 -0.008 RESID 47 (E): C 178.981 178.981 177.921 1.060 RESID 47 (E): CA 59.418 59.418 58.994 0.424 RESID 47 (E): CB 29.258 29.258 29.299 -0.041 RESID 47 (E): H 7.372 7.372 7.633 -0.261 RESID 48 (A): N 122.935 122.935 121.251 1.684 RESID 48 (A): HA 3.861 3.861 4.336 -0.475 RESID 48 (A): C 178.641 178.641 179.993 -1.352 RESID 48 (A): CA 55.325 55.325 54.743 0.582 RESID 48 (A): CB 17.392 17.392 18.646 -1.254 RESID 48 (A): H 6.925 6.925 8.115 -1.190 RESID 49 (E): N 118.249 118.249 118.987 -0.738 RESID 49 (E): HA 3.613 3.613 4.075 -0.462 RESID 49 (E): C 177.879 177.879 179.276 -1.397 RESID 49 (E): CA 60.322 60.322 59.467 0.855 RESID 49 (E): CB 28.868 28.868 29.695 -0.827 RESID 49 (E): H 8.288 8.288 8.090 0.198 RESID 50 (E): N 117.450 117.450 119.861 -2.411 RESID 50 (E): HA 3.922 3.922 4.144 -0.222 RESID 50 (E): C 179.532 179.532 179.179 0.353 RESID 50 (E): CA 59.753 59.753 59.191 0.562 RESID 50 (E): CB 29.028 29.028 29.578 -0.550 RESID 50 (E): H 8.108 8.108 8.169 -0.061 RESID 51 (L): N 120.169 120.169 120.275 -0.106 RESID 51 (L): HA 4.307 4.307 4.021 0.286 RESID 51 (L): C 178.285 178.285 179.313 -1.028 RESID 51 (L): CA 57.438 57.438 58.206 -0.768 RESID 51 (L): CB 40.766 40.766 41.760 -0.994 RESID 51 (L): H 7.835 7.835 8.465 -0.630 RESID 52 (A): N 121.167 121.167 120.823 0.344 RESID 52 (A): HA 3.795 3.795 4.169 -0.374 RESID 52 (A): C 178.611 178.611 179.379 -0.768 RESID 52 (A): CA 55.647 55.647 55.080 0.568 RESID 52 (A): CB 18.176 18.176 18.263 -0.087 RESID 52 (A): H 8.286 8.286 8.146 0.140 RESID 53 (R): N 115.092 115.092 119.709 -4.617 RESID 53 (R): HA 3.727 3.727 4.358 -0.631 RESID 53 (R): C 179.136 179.136 178.396 0.740 RESID 53 (R): CA 60.608 60.608 59.768 0.840 RESID 53 (R): CB 29.520 29.520 30.152 -0.632 RESID 53 (R): H 7.957 7.957 8.535 -0.578 RESID 54 (E): N 122.263 122.263 118.954 3.309 RESID 54 (E): HA 4.064 4.064 3.917 0.147 RESID 54 (E): C 179.159 179.159 178.636 0.523 RESID 54 (E): CA 59.418 59.418 59.266 0.152 RESID 54 (E): CB 29.888 29.888 29.344 0.544 RESID 54 (E): H 8.089 8.089 8.122 -0.033 RESID 55 (K): N 118.511 118.511 120.443 -1.932 RESID 55 (K): HA 3.810 3.810 4.034 -0.224 RESID 55 (K): C 179.078 179.078 179.182 -0.104 RESID 55 (K): CA 59.810 59.810 59.041 0.770 RESID 55 (K): CB 32.743 32.743 32.324 0.419 RESID 55 (K): H 9.118 9.118 8.067 1.051 RESID 56 (F): N 119.918 119.918 117.273 2.645 RESID 56 (F): HA 3.862 3.862 4.559 -0.697 RESID 56 (F): H 8.456 8.456 8.473 -0.017 RESID 57 (E): N 121.819 121.819 120.768 1.051 RESID 57 (E): HA 4.128 4.128 3.595 0.533 RESID 57 (E): C 177.889 177.889 177.814 0.075 RESID 57 (E): CA 59.238 59.238 57.516 1.722 RESID 57 (E): CB 29.483 29.483 28.066 1.417 RESID 57 (E): H 8.153 8.153 7.025 1.128 RESID 58 (K): N 115.784 115.784 116.745 -0.961 RESID 58 (K): HA 4.267 4.267 4.233 0.034 RESID 58 (K): C 176.710 176.710 176.721 -0.011 RESID 58 (K): CA 56.742 56.742 56.197 0.545 RESID 58 (K): CB 33.027 33.027 33.352 -0.325 RESID 58 (K): H 7.684 7.684 7.804 -0.120 RESID 59 (G): N 130.075 130.075 108.006 22.069 RESID 59 (G): C 175.969 175.969 173.141 2.828 RESID 59 (G): CA 46.330 46.330 45.296 1.034 RESID 59 (G): H 7.644 7.644 7.980 -0.336 RESID 60 (E): N 117.714 117.714 119.083 -1.369 RESID 60 (E): HA 4.339 4.339 4.737 -0.398 RESID 60 (E): C 175.359 175.359 175.070 0.289 RESID 60 (E): CA 55.533 55.533 55.222 0.311 RESID 60 (E): CB 30.356 30.356 32.309 -1.954 RESID 60 (E): H 8.008 8.008 8.234 -0.226 RESID 61 (V): N 120.144 120.144 114.519 5.625 RESID 61 (V): HA 4.522 4.522 4.452 0.070 RESID 61 (V): C 176.175 176.175 175.924 0.251 RESID 61 (V): CA 61.267 61.267 60.743 0.524 RESID 61 (V): CB 33.686 33.686 33.733 -0.047 RESID 61 (V): H 7.745 7.745 8.384 -0.639 RESID 62 (S): N 126.283 126.283 115.258 11.025 RESID 62 (S): HA 4.644 4.644 4.381 0.263 RESID 62 (S): C 176.781 176.781 175.528 1.253 RESID 62 (S): CA 60.796 60.796 58.916 1.881 RESID 62 (S): CB 65.061 65.061 63.792 1.268 RESID 62 (S): H 11.396 11.396 8.611 2.785 RESID 63 (N): N 118.526 118.526 119.391 -0.865 RESID 63 (N): HA 4.732 4.732 4.647 0.085 RESID 63 (N): C 172.632 172.632 175.098 -2.466 RESID 63 (N): CA 54.586 54.586 54.869 -0.283 RESID 63 (N): CB 39.772 39.772 38.875 0.897 RESID 63 (N): H 10.333 10.333 8.323 2.010 RESID 64 (F): N 112.992 112.992 116.312 -3.320 RESID 64 (F): HA 4.866 4.866 4.525 0.341 RESID 64 (F): C 174.310 174.310 173.442 0.868 RESID 64 (F): CA 56.626 56.626 56.820 -0.194 RESID 64 (F): CB 42.883 42.883 41.085 1.798 RESID 64 (F): H 6.971 6.971 7.617 -0.646 RESID 65 (D): HA 4.888 4.888 4.530 0.358 RESID 65 (D): C 175.049 175.049 174.792 0.257 RESID 65 (D): CA 53.647 53.647 55.205 -1.558 RESID 65 (D): CB 41.367 41.367 40.184 1.183 RESID 66 (D): N 119.568 119.568 124.299 -4.731 RESID 66 (D): HA 4.861 4.861 4.695 0.166 RESID 66 (D): C 175.858 175.858 175.702 0.156 RESID 66 (D): CA 52.663 52.663 54.133 -1.470 RESID 66 (D): CB 44.261 44.261 42.580 1.681 RESID 66 (D): H 7.413 7.413 8.097 -0.684 RESID 67 (V): N 127.826 127.826 123.911 3.915 RESID 67 (V): HA 2.982 2.982 3.913 -0.931 RESID 67 (V): C 175.173 175.173 176.238 -1.065 RESID 67 (V): CA 64.211 64.211 65.575 -1.364 RESID 67 (V): CB 30.848 30.848 32.813 -1.965 RESID 67 (V): H 8.298 8.298 8.447 -0.149 RESID 68 (E): N 120.580 120.580 118.498 2.082 RESID 68 (E): HA 4.049 4.049 4.025 0.024 RESID 68 (E): C 180.052 180.052 178.527 1.525 RESID 68 (E): CA 57.858 57.858 59.825 -1.967 RESID 68 (E): CB 27.404 27.404 28.286 -0.882 RESID 68 (E): H 7.909 7.909 8.641 -0.732 RESID 69 (E): N 121.347 121.347 120.189 1.158 RESID 69 (E): HA 3.932 3.932 4.161 -0.229 RESID 69 (E): C 179.095 179.095 178.615 0.480 RESID 69 (E): CA 58.987 58.987 58.428 0.559 RESID 69 (E): CB 29.520 29.520 29.095 0.425 RESID 69 (E): H 7.669 7.669 8.160 -0.491 RESID 70 (L): N 120.330 120.330 121.070 -0.740 RESID 70 (L): HA 2.945 2.945 3.867 -0.922 RESID 70 (L): C 177.014 177.014 178.892 -1.878 RESID 70 (L): CA 57.479 57.479 58.171 -0.692 RESID 70 (L): CB 40.244 40.244 41.052 -0.808 RESID 70 (L): H 7.184 7.184 8.156 -0.972 RESID 71 (V): N 118.625 118.625 115.094 3.531 RESID 71 (V): HA 3.070 3.070 3.588 -0.518 RESID 71 (V): C 177.049 177.049 177.700 -0.651 RESID 71 (V): CA 67.888 67.888 66.686 1.202 RESID 71 (V): CB 31.395 31.395 30.997 0.399 RESID 71 (V): H 8.262 8.262 8.428 -0.166 RESID 72 (K): N 116.770 116.770 120.527 -3.757 RESID 72 (K): HA 3.837 3.837 4.113 -0.276 RESID 72 (K): C 179.439 179.439 179.203 0.236 RESID 72 (K): CA 59.954 59.954 59.192 0.762 RESID 72 (K): CB 32.619 32.619 31.812 0.807 RESID 72 (K): H 7.791 7.791 7.918 -0.127 RESID 73 (K): N 121.221 121.221 117.869 3.352 RESID 73 (K): HA 4.216 4.216 4.139 0.077 RESID 73 (K): C 177.539 177.539 179.023 -1.484 RESID 73 (K): CA 57.324 57.324 58.383 -1.059 RESID 73 (K): CB 31.906 31.906 31.970 -0.064 RESID 73 (K): H 7.796 7.796 7.873 -0.077 RESID 74 (V): N 119.691 119.691 121.216 -1.525 RESID 74 (V): HA 3.415 3.415 3.686 -0.271 RESID 74 (V): C 177.638 177.638 177.295 0.343 RESID 74 (V): CA 66.863 66.863 67.265 -0.402 RESID 74 (V): H 8.445 8.445 7.547 0.898 RESID 75 (V): N 120.095 120.095 120.018 0.077 RESID 75 (V): HA 3.352 3.352 3.552 -0.200 RESID 75 (V): C 177.621 177.621 177.400 0.221 RESID 75 (V): CA 67.759 67.759 66.514 1.245 RESID 75 (V): CB 29.156 29.156 31.586 -2.430 RESID 75 (V): H 8.521 8.521 8.624 -0.103 RESID 76 (A): N 120.276 120.276 122.366 -2.090 RESID 76 (A): HA 4.191 4.191 3.971 0.220 RESID 76 (A): C 181.968 181.968 179.620 2.348 RESID 76 (A): CA 55.481 55.481 55.456 0.025 RESID 76 (A): CB 18.395 18.395 18.073 0.322 RESID 76 (A): H 7.839 7.839 7.935 -0.096 RESID 77 (V): N 114.746 114.746 118.630 -3.884 RESID 77 (V): HA 4.018 4.018 3.582 0.436 RESID 77 (V): C 178.133 178.133 177.506 0.627 RESID 77 (V): CA 65.530 65.530 66.080 -0.550 RESID 77 (V): CB 30.943 30.943 31.877 -0.934 RESID 77 (V): H 8.662 8.662 7.787 0.875 RESID 78 (C): N 119.096 119.096 118.416 0.680 RESID 78 (C): HA 3.991 3.991 3.911 0.080 RESID 78 (C): C 177.621 177.621 177.680 -0.059 RESID 78 (C): CA 64.776 64.776 64.159 0.617 RESID 78 (C): CB 27.340 27.340 27.271 0.069 RESID 78 (C): H 7.740 7.740 8.582 -0.842 RESID 79 (E): N 118.797 118.797 119.217 -0.420 RESID 79 (E): HA 4.036 4.036 4.071 -0.035 RESID 79 (E): C 179.135 179.135 178.824 0.311 RESID 79 (E): CA 58.900 58.900 59.233 -0.333 RESID 79 (E): CB 29.710 29.710 29.434 0.276 RESID 79 (E): H 8.106 8.106 8.600 -0.494 RESID 80 (E): N 119.483 119.483 120.966 -1.483 RESID 80 (E): HA 3.621 3.621 4.152 -0.531 RESID 80 (E): C 177.433 177.433 177.646 -0.213 RESID 80 (E): CA 58.711 58.711 58.301 0.410 RESID 80 (E): CB 30.658 30.658 29.239 1.419 RESID 80 (E): H 8.167 8.167 8.225 -0.058 RESID 81 (L): N 117.475 117.475 116.865 0.610 RESID 81 (L): HA 4.652 4.652 4.249 0.403 RESID 81 (L): C 177.355 177.355 176.822 0.533 RESID 81 (L): CA 54.409 54.409 54.889 -0.480 RESID 81 (L): CB 41.453 41.453 42.675 -1.222 RESID 81 (L): H 8.145 8.145 7.527 0.618 RESID 82 (G): N 127.998 127.998 107.710 20.288 RESID 82 (G): C 175.024 175.024 173.601 1.423 RESID 82 (G): CA 47.639 47.639 45.709 1.930 RESID 82 (G): H 7.218 7.218 7.552 -0.334 RESID 83 (A): N 126.068 126.068 122.859 3.209 RESID 83 (A): HA 4.501 4.501 4.598 -0.097 RESID 83 (A): C 177.567 177.567 175.656 1.911 RESID 83 (A): CA 52.104 52.104 51.426 0.678 RESID 83 (A): CB 20.574 20.574 21.850 -1.276 RESID 83 (A): H 8.202 8.202 7.766 0.436 RESID 84 (E): N 118.661 118.661 121.881 -3.220 RESID 84 (E): HA 4.252 4.252 4.683 -0.431 RESID 84 (E): C 175.915 175.915 175.675 0.240 RESID 84 (E): CA 58.671 58.671 55.433 3.238 RESID 84 (E): CB 30.666 30.666 31.105 -0.439 RESID 84 (E): H 9.004 9.004 8.929 0.075 RESID 85 (E): N 111.162 111.162 117.567 -6.405 RESID 85 (E): HA 3.881 3.881 4.210 -0.329 RESID 85 (E): C 173.815 173.815 174.291 -0.476 RESID 85 (E): CA 53.657 53.657 56.385 -2.728 RESID 85 (E): CB 32.364 32.364 31.732 0.632 RESID 85 (E): H 7.318 7.318 8.248 -0.930 RESID 86 (C): N 122.106 122.106 120.220 1.886 RESID 86 (C): HA 4.078 4.078 4.689 -0.611 RESID 86 (C): C 177.088 177.088 174.978 2.110 RESID 86 (C): CA 59.470 59.470 57.459 2.011 RESID 86 (C): CB 29.441 29.441 27.472 1.969 RESID 86 (C): H 8.035 8.035 8.470 -0.435 RESID 87 (F): N 129.406 129.406 123.020 6.386 RESID 87 (F): HA 4.492 4.492 4.477 0.015 RESID 87 (F): C 176.921 176.921 176.913 0.008 RESID 87 (F): CA 59.597 59.597 57.785 1.812 RESID 87 (F): CB 38.939 38.939 39.181 -0.242 RESID 87 (F): H 8.292 8.292 8.636 -0.344 RESID 88 (S): N 118.356 118.356 116.184 2.172 RESID 88 (S): HA 4.131 4.131 4.065 0.066 RESID 88 (S): C 174.940 174.940 176.290 -1.350 RESID 88 (S): CA 60.832 60.832 62.517 -1.685 RESID 88 (S): CB 62.143 62.143 62.179 -0.036 RESID 88 (S): H 8.436 8.436 8.349 0.087 RESID 89 (C): N 125.476 125.476 116.859 8.617 RESID 89 (C): HA 4.113 4.113 4.418 -0.305 RESID 89 (C): C 174.660 174.660 175.707 -1.047 RESID 89 (C): CA 63.763 63.763 60.812 2.951 RESID 89 (C): CB 30.435 30.435 26.430 4.005 RESID 89 (C): H 7.699 7.699 8.262 -0.563 RESID 90 (D): N 119.756 119.756 117.298 2.458 RESID 90 (D): HA 4.517 4.517 4.800 -0.283 RESID 90 (D): C 175.429 175.429 175.442 -0.013 RESID 90 (D): CA 54.042 54.042 54.815 -0.773 RESID 90 (D): CB 42.007 42.007 42.169 -0.162 RESID 90 (D): H 7.569 7.569 7.989 -0.420 RESID 91 (F): N 120.531 120.531 120.961 -0.430 RESID 91 (F): HA 4.629 4.629 4.513 0.116 RESID 91 (F): C 174.893 174.893 174.817 0.076 RESID 91 (F): CA 57.260 57.260 57.620 -0.360 RESID 91 (F): CB 39.545 39.545 40.331 -0.786 RESID 91 (F): H 7.910 7.910 7.694 0.216 N HA C CA CB H RESID 18 (A): -9.557 ----- ----- 0.132 -0.095 -0.766 RESID 19 (V): ----- ----- 0.196 0.775 -0.146 ----- RESID 20 (Y): -2.243 -0.029 1.796 2.107 -0.621 -0.041 RESID 21 (I): 4.016 -0.130 -1.072 2.669 -0.309 -0.633 RESID 22 (A): 0.412 -0.235 0.793 -0.075 0.493 0.103 RESID 23 (I): 3.195 0.275 4.358 0.800 -0.482 -0.102 RESID 24 (E): 5.552 -0.385 1.786 -3.828 -0.525 -0.020 RESID 25 (A): -3.518 -0.138 0.452 -0.223 0.246 0.469 RESID 26 (G): 25.111 ----- -1.841 -0.362 ----- 0.601 RESID 27 (T): 2.446 0.346 1.628 0.545 -17.695 0.123 RESID 28 (L): 4.727 0.480 -0.330 -1.205 2.738 -0.320 RESID 29 (A): 0.497 -0.177 -0.825 0.768 1.679 1.090 RESID 30 (E): 1.311 0.505 1.397 -0.581 2.839 0.540 RESID 31 (C): 6.822 -0.042 1.305 0.399 0.134 0.246 RESID 32 (E): 2.292 -0.129 1.040 1.147 0.777 0.400 RESID 33 (V): 3.990 -0.129 2.035 1.310 1.045 1.503 RESID 34 (H): 7.872 -0.295 -1.211 2.781 -1.391 1.366 RESID 35 (E): -4.163 -0.148 1.510 0.191 -0.465 -1.048 RESID 36 (G): 2.123 ----- -1.345 -0.041 ----- 1.553 RESID 37 (T): -2.509 -0.091 -0.993 -0.238 -0.627 -0.038 RESID 38 (Y): 0.549 0.980 0.546 -1.271 -0.662 0.082 RESID 39 (F): 0.868 0.114 0.903 -2.003 -1.112 -0.273 RESID 40 (S): -4.025 -0.250 -0.458 3.910 -1.904 0.834 RESID 41 (D): -0.957 0.351 0.604 -1.620 -1.160 -0.342 RESID 42 (S): -5.736 -0.039 1.507 -0.089 -0.515 0.946 RESID 43 (G): 16.682 ----- -0.683 0.797 ----- -0.590 RESID 44 (D): -0.623 -0.161 -0.235 -0.004 -1.004 0.727 RESID 45 (I): 10.836 -0.329 0.295 1.449 -0.126 0.491 RESID 46 (S): 1.143 0.189 0.815 0.659 0.699 -0.082 RESID 47 (E): -0.521 -0.008 1.060 0.424 -0.041 -0.261 RESID 48 (A): 1.684 -0.475 -1.352 0.582 -1.254 -1.190 RESID 49 (E): -0.738 -0.462 -1.397 0.855 -0.827 0.198 RESID 50 (E): -2.411 -0.222 0.353 0.562 -0.550 -0.061 RESID 51 (L): -0.106 0.286 -1.028 -0.768 -0.994 -0.630 RESID 52 (A): 0.344 -0.374 -0.768 0.568 -0.087 0.140 RESID 53 (R): -4.617 -0.631 0.740 0.840 -0.632 -0.578 RESID 54 (E): 3.309 0.147 0.523 0.152 0.544 -0.033 RESID 55 (K): -1.932 -0.224 -0.104 0.770 0.419 1.051 RESID 56 (F): 2.645 -0.697 ----- ----- ----- -0.017 RESID 57 (E): 1.051 0.533 0.075 1.722 1.417 1.128 RESID 58 (K): -0.961 0.034 -0.011 0.545 -0.325 -0.120 RESID 59 (G): 22.069 ----- 2.828 1.034 ----- -0.336 RESID 60 (E): -1.369 -0.398 0.289 0.311 -1.954 -0.226 RESID 61 (V): 5.625 0.070 0.251 0.524 -0.047 -0.639 RESID 62 (S): 11.025 0.263 1.253 1.881 1.268 2.785 RESID 63 (N): -0.865 0.085 -2.466 -0.283 0.897 2.010 RESID 64 (F): -3.320 0.341 0.868 -0.194 1.798 -0.646 RESID 65 (D): ----- 0.358 0.257 -1.558 1.183 ----- RESID 66 (D): -4.731 0.166 0.156 -1.470 1.681 -0.684 RESID 67 (V): 3.915 -0.931 -1.065 -1.364 -1.965 -0.149 RESID 68 (E): 2.082 0.024 1.525 -1.967 -0.882 -0.732 RESID 69 (E): 1.158 -0.229 0.480 0.559 0.425 -0.491 RESID 70 (L): -0.740 -0.922 -1.878 -0.692 -0.808 -0.972 RESID 71 (V): 3.531 -0.518 -0.651 1.202 0.399 -0.166 RESID 72 (K): -3.757 -0.276 0.236 0.762 0.807 -0.127 RESID 73 (K): 3.352 0.077 -1.484 -1.059 -0.064 -0.077 RESID 74 (V): -1.525 -0.271 0.343 -0.402 ----- 0.898 RESID 75 (V): 0.077 -0.200 0.221 1.245 -2.430 -0.103 RESID 76 (A): -2.090 0.220 2.348 0.025 0.322 -0.096 RESID 77 (V): -3.884 0.436 0.627 -0.550 -0.934 0.875 RESID 78 (C): 0.680 0.080 -0.059 0.617 0.069 -0.842 RESID 79 (E): -0.420 -0.035 0.311 -0.333 0.276 -0.494 RESID 80 (E): -1.483 -0.531 -0.213 0.410 1.419 -0.058 RESID 81 (L): 0.610 0.403 0.533 -0.480 -1.222 0.618 RESID 82 (G): 20.288 ----- 1.423 1.930 ----- -0.334 RESID 83 (A): 3.209 -0.097 1.911 0.678 -1.276 0.436 RESID 84 (E): -3.220 -0.431 0.240 3.238 -0.439 0.075 RESID 85 (E): -6.405 -0.329 -0.476 -2.728 0.632 -0.930 RESID 86 (C): 1.886 -0.611 2.110 2.011 1.969 -0.435 RESID 87 (F): 6.386 0.015 0.008 1.812 -0.242 -0.344 RESID 88 (S): 2.172 0.066 -1.350 -1.685 -0.036 0.087 RESID 89 (C): 8.617 -0.305 -1.047 2.951 4.005 -0.563 RESID 90 (D): 2.458 -0.283 -0.013 -0.773 -0.162 -0.420 RESID 91 (F): -0.430 0.116 0.076 -0.360 -0.786 0.216 DATA CS_STAT_INFO N RMS: 6.293 ppm Count: 72 Average Difference: -1.802 +/- 6.072 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 77 Average Difference: 0.050 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.246 ppm Count: 73 Average Difference: -0.298 +/- 1.218 ppm DATA CS_STAT_INFO CA RMS: 1.380 ppm Count: 73 Average Difference: -0.280 +/- 1.361 ppm DATA CS_STAT_INFO CB RMS: 2.460 ppm Count: 67 Average Difference: 0.248 +/- 2.465 ppm DATA CS_STAT_INFO HN RMS: 0.733 ppm Count: 72 Average Difference: -0.064 +/- 0.735 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 17 (E): C 178.498 178.498 177.580 0.918 RESID 18 (A): N 117.689 117.689 124.421 -6.732 RESID 18 (A): CA 55.374 55.374 55.538 -0.164 RESID 18 (A): CB 18.425 18.425 18.219 0.206 RESID 18 (A): H 8.085 8.085 8.465 -0.380 RESID 19 (V): C 177.450 177.450 177.208 0.242 RESID 19 (V): CA 66.812 66.812 65.987 0.825 RESID 19 (V): CB 31.269 31.269 31.539 -0.270 RESID 20 (Y): N 116.865 116.865 118.801 -1.936 RESID 20 (Y): HA 4.125 4.125 4.177 -0.052 RESID 20 (Y): C 179.914 179.914 178.231 1.683 RESID 20 (Y): CA 62.330 62.330 60.748 1.582 RESID 20 (Y): CB 37.182 37.182 37.890 -0.708 RESID 20 (Y): H 8.138 8.138 8.216 -0.078 RESID 21 (I): N 122.973 122.973 118.219 4.754 RESID 21 (I): HA 3.658 3.658 3.747 -0.089 RESID 21 (I): C 176.306 176.306 177.978 -1.672 RESID 21 (I): CA 66.099 66.099 63.606 2.493 RESID 21 (I): CB 37.886 37.886 36.774 1.112 RESID 21 (I): H 8.112 8.112 8.298 -0.186 RESID 22 (A): N 122.302 122.302 121.757 0.545 RESID 22 (A): HA 3.847 3.847 4.134 -0.287 RESID 22 (A): C 179.987 179.987 178.851 1.136 RESID 22 (A): CA 55.184 55.184 55.026 0.158 RESID 22 (A): CB 18.934 18.934 18.501 0.433 RESID 22 (A): H 7.839 7.839 7.856 -0.017 RESID 23 (I): N 119.408 119.408 114.737 4.671 RESID 23 (I): HA 4.370 4.370 4.091 0.279 RESID 23 (I): C 180.184 180.184 175.679 4.505 RESID 23 (I): CA 63.705 63.705 61.987 1.718 RESID 23 (I): CB 38.342 38.342 38.732 -0.390 RESID 23 (I): H 8.328 8.328 7.797 0.531 RESID 24 (E): N 125.684 125.684 119.269 6.415 RESID 24 (E): HA 3.888 3.888 4.307 -0.419 RESID 24 (E): C 178.861 178.861 177.327 1.534 RESID 24 (E): CA 52.588 52.588 56.155 -3.567 RESID 24 (E): CB 29.086 29.086 29.756 -0.670 RESID 24 (E): H 8.344 8.344 8.237 0.107 RESID 25 (A): N 117.589 117.589 121.582 -3.993 RESID 25 (A): HA 4.192 4.192 4.255 -0.063 RESID 25 (A): C 177.866 177.866 177.154 0.712 RESID 25 (A): CA 52.460 52.460 53.150 -0.690 RESID 25 (A): CB 19.331 19.331 18.839 0.492 RESID 25 (A): H 8.228 8.228 7.672 0.556 RESID 26 (G): N 129.923 129.923 102.638 27.285 RESID 26 (G): C 173.535 173.535 175.517 -1.982 RESID 26 (G): CA 44.787 44.787 44.836 -0.049 RESID 26 (G): H 8.189 8.189 7.790 0.399 RESID 27 (T): N 119.446 119.446 116.140 3.306 RESID 27 (T): HA 4.445 4.445 4.095 0.350 RESID 27 (T): C 176.521 176.521 174.285 2.236 RESID 27 (T): CA 66.568 66.568 65.766 0.802 RESID 27 (T): CB 51.731 51.731 69.237 -17.506 RESID 27 (T): H 7.919 7.919 8.014 -0.095 RESID 28 (L): N 119.632 119.632 113.154 6.478 RESID 28 (L): HA 5.013 5.013 4.554 0.459 RESID 28 (L): C 173.798 173.798 173.753 0.045 RESID 28 (L): CA 52.000 52.000 52.865 -0.865 RESID 28 (L): CB 46.821 46.821 44.995 1.827 RESID 28 (L): H 7.026 7.026 7.189 -0.163 RESID 29 (A): N 121.053 121.053 119.946 1.107 RESID 29 (A): HA 4.392 4.392 4.473 -0.081 RESID 29 (A): C 173.471 173.471 174.481 -1.010 RESID 29 (A): CA 50.683 50.683 50.256 0.427 RESID 29 (A): CB 22.970 22.970 21.965 1.005 RESID 29 (A): H 8.856 8.856 7.694 1.162 RESID 30 (E): N 119.234 119.234 118.071 1.163 RESID 30 (E): HA 4.799 4.799 4.622 0.177 RESID 30 (E): C 176.292 176.292 175.344 0.948 RESID 30 (E): CA 53.461 53.461 54.193 -0.732 RESID 30 (E): CB 33.135 33.135 31.504 1.631 RESID 30 (E): H 8.244 8.244 8.231 0.013 RESID 31 (C): N 129.774 129.774 122.800 6.974 RESID 31 (C): HA 4.312 4.312 4.375 -0.063 RESID 31 (C): C 175.519 175.519 176.592 -1.073 RESID 31 (C): CA 61.544 61.544 60.312 1.232 RESID 31 (C): CB 28.588 28.588 27.546 1.042 RESID 31 (C): H 8.586 8.586 9.024 -0.438 RESID 32 (E): N 126.867 126.867 126.309 0.558 RESID 32 (E): HA 4.089 4.089 4.311 -0.222 RESID 32 (E): C 177.061 177.061 176.574 0.487 RESID 32 (E): CA 58.728 58.728 58.711 0.017 RESID 32 (E): CB 30.433 30.433 29.824 0.609 RESID 32 (E): H 8.756 8.756 9.100 -0.344 RESID 33 (V): N 122.528 122.528 115.780 6.748 RESID 33 (V): HA 3.818 3.818 4.215 -0.397 RESID 33 (V): C 176.434 176.434 175.028 1.406 RESID 33 (V): CA 64.132 64.132 61.928 2.204 RESID 33 (V): CB 33.744 33.744 32.767 0.977 RESID 33 (V): H 8.935 8.935 7.836 1.099 RESID 34 (H): N 126.015 126.015 120.576 5.439 RESID 34 (H): HA 4.575 4.575 4.795 -0.220 RESID 34 (H): C 173.077 173.077 174.296 -1.219 RESID 34 (H): CA 56.635 56.635 53.668 2.967 RESID 34 (H): CB 28.789 28.789 29.805 -1.016 RESID 34 (H): H 8.834 8.834 7.643 1.191 RESID 35 (E): N 122.059 122.059 125.567 -3.508 RESID 35 (E): HA 4.097 4.097 4.379 -0.282 RESID 35 (E): C 178.839 178.839 177.549 1.290 RESID 35 (E): CA 58.068 58.068 56.792 1.276 RESID 35 (E): CB 29.733 29.733 29.520 0.213 RESID 35 (E): H 7.643 7.643 8.810 -1.167 RESID 36 (G): N 114.969 114.969 113.170 1.799 RESID 36 (G): C 173.165 173.165 174.529 -1.364 RESID 36 (G): CA 44.986 44.986 44.979 0.007 RESID 36 (G): H 10.615 10.615 8.864 1.751 RESID 37 (T): N 116.476 116.476 119.968 -3.492 RESID 37 (T): HA 4.466 4.466 4.724 -0.258 RESID 37 (T): C 172.121 172.121 173.104 -0.983 RESID 37 (T): CA 62.490 62.490 62.491 -0.001 RESID 37 (T): CB 68.752 68.752 68.973 -0.221 RESID 37 (T): H 7.669 7.669 7.712 -0.043 RESID 38 (Y): N 124.951 124.951 124.356 0.595 RESID 38 (Y): HA 5.635 5.635 4.648 0.987 RESID 38 (Y): C 174.538 174.538 174.052 0.486 RESID 38 (Y): CA 56.001 56.001 57.224 -1.223 RESID 38 (Y): CB 42.611 42.611 43.282 -0.671 RESID 38 (Y): H 8.622 8.622 8.656 -0.034 RESID 39 (F): N 115.194 115.194 115.066 0.128 RESID 39 (F): HA 5.084 5.084 4.915 0.169 RESID 39 (F): C 173.379 173.379 172.447 0.932 RESID 39 (F): CA 55.938 55.938 57.824 -1.886 RESID 39 (F): CB 39.220 39.220 40.071 -0.851 RESID 39 (F): H 8.483 8.483 8.774 -0.291 RESID 40 (S): N 114.429 114.429 119.386 -4.957 RESID 40 (S): HA 4.341 4.341 4.434 -0.093 RESID 40 (S): C 173.355 173.355 174.828 -1.473 RESID 40 (S): CA 60.726 60.726 57.148 3.578 RESID 40 (S): CB 63.544 63.544 65.071 -1.527 RESID 40 (S): H 9.519 9.519 8.546 0.973 RESID 41 (D): N 125.551 125.551 124.756 0.795 RESID 41 (D): HA 4.913 4.913 4.427 0.486 RESID 41 (D): C 176.230 176.230 176.068 0.162 RESID 41 (D): CA 53.739 53.739 54.574 -0.835 RESID 41 (D): CB 39.725 39.725 39.806 -0.081 RESID 41 (D): H 8.431 8.431 8.287 0.144 RESID 42 (S): N 114.674 114.674 117.673 -2.999 RESID 42 (S): HA 4.370 4.370 4.388 -0.018 RESID 42 (S): C 177.229 177.229 175.663 1.566 RESID 42 (S): CA 59.770 59.770 59.176 0.594 RESID 42 (S): CB 62.951 62.951 63.659 -0.708 RESID 42 (S): H 9.001 9.001 8.002 0.999 RESID 43 (G): N 130.573 130.573 116.275 14.298 RESID 43 (G): C 172.823 172.823 173.591 -0.768 RESID 43 (G): CA 45.829 45.829 45.070 0.759 RESID 43 (G): H 8.261 8.261 8.885 -0.624 RESID 44 (D): N 120.029 120.029 119.654 0.375 RESID 44 (D): HA 4.741 4.741 4.857 -0.116 RESID 44 (D): C 176.327 176.327 175.519 0.808 RESID 44 (D): CA 53.309 53.309 52.691 0.618 RESID 44 (D): CB 40.067 40.067 41.247 -1.180 RESID 44 (D): H 8.583 8.583 7.740 0.843 RESID 45 (I): N 129.584 129.584 122.295 7.289 RESID 45 (I): HA 3.691 3.691 4.129 -0.438 RESID 45 (I): C 177.352 177.352 177.619 -0.267 RESID 45 (I): CA 64.967 64.967 63.425 1.542 RESID 45 (I): CB 37.813 37.813 38.337 -0.524 RESID 45 (I): H 8.589 8.589 8.368 0.221 RESID 46 (S): N 117.808 117.808 114.746 3.062 RESID 46 (S): HA 4.338 4.338 4.179 0.159 RESID 46 (S): C 177.116 177.116 176.108 1.008 RESID 46 (S): CA 61.744 61.744 61.014 0.730 RESID 46 (S): CB 62.502 62.502 63.129 -0.627 RESID 46 (S): H 8.275 8.275 7.934 0.341 RESID 47 (E): N 121.839 121.839 123.754 -1.915 RESID 47 (E): HA 4.042 4.042 4.237 -0.195 RESID 47 (E): C 178.981 178.981 177.485 1.496 RESID 47 (E): CA 59.418 59.418 58.786 0.632 RESID 47 (E): CB 29.258 29.258 28.917 0.341 RESID 47 (E): H 7.372 7.372 8.390 -1.018 RESID 48 (A): N 122.935 122.935 121.289 1.646 RESID 48 (A): HA 3.861 3.861 4.048 -0.187 RESID 48 (A): C 178.641 178.641 179.398 -0.757 RESID 48 (A): CA 55.325 55.325 55.419 -0.094 RESID 48 (A): CB 17.392 17.392 18.424 -1.032 RESID 48 (A): H 6.925 6.925 7.499 -0.574 RESID 49 (E): N 118.249 118.249 120.340 -2.091 RESID 49 (E): HA 3.613 3.613 4.031 -0.418 RESID 49 (E): C 177.879 177.879 178.605 -0.726 RESID 49 (E): CA 60.322 60.322 59.451 0.871 RESID 49 (E): CB 28.868 28.868 29.104 -0.236 RESID 49 (E): H 8.288 8.288 7.735 0.553 RESID 50 (E): N 117.450 117.450 120.667 -3.217 RESID 50 (E): HA 3.922 3.922 4.100 -0.178 RESID 50 (E): C 179.532 179.532 178.920 0.612 RESID 50 (E): CA 59.753 59.753 58.965 0.787 RESID 50 (E): CB 29.028 29.028 29.822 -0.794 RESID 50 (E): H 8.108 8.108 8.117 -0.009 RESID 51 (L): N 120.169 120.169 122.130 -1.961 RESID 51 (L): HA 4.307 4.307 4.124 0.183 RESID 51 (L): C 178.285 178.285 178.789 -0.504 RESID 51 (L): CA 57.438 57.438 57.908 -0.470 RESID 51 (L): CB 40.766 40.766 41.255 -0.489 RESID 51 (L): H 7.835 7.835 8.560 -0.725 RESID 52 (A): N 121.167 121.167 122.135 -0.968 RESID 52 (A): HA 3.795 3.795 4.081 -0.286 RESID 52 (A): C 178.611 178.611 179.132 -0.521 RESID 52 (A): CA 55.647 55.647 55.139 0.508 RESID 52 (A): CB 18.176 18.176 18.615 -0.439 RESID 52 (A): H 8.286 8.286 8.662 -0.376 RESID 53 (R): N 115.092 115.092 119.227 -4.135 RESID 53 (R): HA 3.727 3.727 4.376 -0.649 RESID 53 (R): C 179.136 179.136 178.344 0.792 RESID 53 (R): CA 60.608 60.608 59.047 1.561 RESID 53 (R): CB 29.520 29.520 29.254 0.266 RESID 53 (R): H 7.957 7.957 8.315 -0.358 RESID 54 (E): N 122.263 122.263 119.207 3.056 RESID 54 (E): HA 4.064 4.064 4.107 -0.043 RESID 54 (E): C 179.159 179.159 178.604 0.555 RESID 54 (E): CA 59.418 59.418 58.286 1.132 RESID 54 (E): CB 29.888 29.888 29.505 0.383 RESID 54 (E): H 8.089 8.089 8.101 -0.012 RESID 55 (K): N 118.511 118.511 121.019 -2.508 RESID 55 (K): HA 3.810 3.810 3.991 -0.181 RESID 55 (K): C 179.078 179.078 178.567 0.511 RESID 55 (K): CA 59.810 59.810 58.970 0.840 RESID 55 (K): CB 32.743 32.743 32.032 0.711 RESID 55 (K): H 9.118 9.118 7.904 1.214 RESID 56 (F): N 119.918 119.918 116.889 3.029 RESID 56 (F): HA 3.862 3.862 4.672 -0.810 RESID 56 (F): H 8.456 8.456 8.650 -0.194 RESID 57 (E): N 121.819 121.819 120.105 1.714 RESID 57 (E): HA 4.128 4.128 3.709 0.419 RESID 57 (E): C 177.889 177.889 177.400 0.489 RESID 57 (E): CA 59.238 59.238 58.278 0.960 RESID 57 (E): CB 29.483 29.483 28.961 0.522 RESID 57 (E): H 8.153 8.153 7.201 0.952 RESID 58 (K): N 115.784 115.784 117.015 -1.231 RESID 58 (K): HA 4.267 4.267 4.440 -0.173 RESID 58 (K): C 176.710 176.710 175.355 1.355 RESID 58 (K): CA 56.742 56.742 54.984 1.758 RESID 58 (K): CB 33.027 33.027 33.314 -0.287 RESID 58 (K): H 7.684 7.684 7.779 -0.095 RESID 59 (G): N 130.075 130.075 108.432 21.643 RESID 59 (G): C 175.969 175.969 173.087 2.882 RESID 59 (G): CA 46.330 46.330 45.081 1.249 RESID 59 (G): H 7.644 7.644 7.838 -0.194 RESID 60 (E): N 117.714 117.714 119.671 -1.957 RESID 60 (E): HA 4.339 4.339 4.527 -0.188 RESID 60 (E): C 175.359 175.359 174.780 0.579 RESID 60 (E): CA 55.533 55.533 55.341 0.192 RESID 60 (E): CB 30.356 30.356 33.026 -2.670 RESID 60 (E): H 8.008 8.008 8.151 -0.143 RESID 61 (V): N 120.144 120.144 114.329 5.815 RESID 61 (V): HA 4.522 4.522 4.621 -0.099 RESID 61 (V): C 176.175 176.175 174.886 1.289 RESID 61 (V): CA 61.267 61.267 60.432 0.835 RESID 61 (V): CB 33.686 33.686 34.886 -1.200 RESID 61 (V): H 7.745 7.745 8.258 -0.513 RESID 62 (S): N 126.283 126.283 116.037 10.246 RESID 62 (S): HA 4.644 4.644 4.442 0.202 RESID 62 (S): C 176.781 176.781 174.073 2.708 RESID 62 (S): CA 60.796 60.796 59.203 1.593 RESID 62 (S): CB 65.061 65.061 63.502 1.559 RESID 62 (S): H 11.396 11.396 8.682 2.714 RESID 63 (N): N 118.526 118.526 117.320 1.206 RESID 63 (N): HA 4.732 4.732 4.780 -0.048 RESID 63 (N): C 172.632 172.632 174.022 -1.390 RESID 63 (N): CA 54.586 54.586 52.718 1.869 RESID 63 (N): CB 39.772 39.772 38.831 0.941 RESID 63 (N): H 10.333 10.333 8.182 2.151 RESID 64 (F): N 112.992 112.992 119.352 -6.360 RESID 64 (F): HA 4.866 4.866 4.199 0.667 RESID 64 (F): C 174.310 174.310 174.411 -0.101 RESID 64 (F): CA 56.626 56.626 58.406 -1.780 RESID 64 (F): CB 42.883 42.883 37.805 5.078 RESID 64 (F): H 6.971 6.971 8.526 -1.555 RESID 65 (D): HA 4.888 4.888 4.417 0.471 RESID 65 (D): C 175.049 175.049 175.349 -0.300 RESID 65 (D): CA 53.647 53.647 54.183 -0.536 RESID 65 (D): CB 41.367 41.367 41.569 -0.202 RESID 66 (D): N 119.568 119.568 118.689 0.879 RESID 66 (D): HA 4.861 4.861 4.689 0.172 RESID 66 (D): C 175.858 175.858 176.917 -1.059 RESID 66 (D): CA 52.663 52.663 53.066 -0.403 RESID 66 (D): CB 44.261 44.261 43.655 0.606 RESID 66 (D): H 7.413 7.413 8.331 -0.918 RESID 67 (V): N 127.826 127.826 123.152 4.674 RESID 67 (V): HA 2.982 2.982 4.082 -1.100 RESID 67 (V): C 175.173 175.173 176.966 -1.793 RESID 67 (V): CA 64.211 64.211 66.482 -2.271 RESID 67 (V): CB 30.848 30.848 32.548 -1.700 RESID 67 (V): H 8.298 8.298 8.648 -0.350 RESID 68 (E): N 120.580 120.580 119.781 0.799 RESID 68 (E): HA 4.049 4.049 4.146 -0.097 RESID 68 (E): C 180.052 180.052 178.865 1.187 RESID 68 (E): CA 57.858 57.858 59.832 -1.974 RESID 68 (E): CB 27.404 27.404 29.044 -1.640 RESID 68 (E): H 7.909 7.909 8.830 -0.921 RESID 69 (E): N 121.347 121.347 119.740 1.607 RESID 69 (E): HA 3.932 3.932 4.161 -0.229 RESID 69 (E): C 179.095 179.095 178.818 0.277 RESID 69 (E): CA 58.987 58.987 58.749 0.238 RESID 69 (E): CB 29.520 29.520 29.218 0.302 RESID 69 (E): H 7.669 7.669 8.459 -0.790 RESID 70 (L): N 120.330 120.330 120.128 0.202 RESID 70 (L): HA 2.945 2.945 4.026 -1.081 RESID 70 (L): C 177.014 177.014 178.850 -1.836 RESID 70 (L): CA 57.479 57.479 58.001 -0.522 RESID 70 (L): CB 40.244 40.244 41.339 -1.095 RESID 70 (L): H 7.184 7.184 8.027 -0.843 RESID 71 (V): N 118.625 118.625 115.507 3.118 RESID 71 (V): HA 3.070 3.070 3.735 -0.665 RESID 71 (V): C 177.049 177.049 177.875 -0.826 RESID 71 (V): CA 67.888 67.888 66.697 1.191 RESID 71 (V): CB 31.395 31.395 31.383 0.012 RESID 71 (V): H 8.262 8.262 8.591 -0.329 RESID 72 (K): N 116.770 116.770 120.294 -3.524 RESID 72 (K): HA 3.837 3.837 4.026 -0.189 RESID 72 (K): C 179.439 179.439 178.495 0.944 RESID 72 (K): CA 59.954 59.954 59.790 0.164 RESID 72 (K): CB 32.619 32.619 32.380 0.239 RESID 72 (K): H 7.791 7.791 8.056 -0.265 RESID 73 (K): N 121.221 121.221 118.569 2.652 RESID 73 (K): HA 4.216 4.216 4.097 0.119 RESID 73 (K): C 177.539 177.539 179.235 -1.696 RESID 73 (K): CA 57.324 57.324 59.009 -1.685 RESID 73 (K): CB 31.906 31.906 32.196 -0.290 RESID 73 (K): H 7.796 7.796 8.164 -0.368 RESID 74 (V): N 119.691 119.691 121.614 -1.923 RESID 74 (V): HA 3.415 3.415 3.727 -0.312 RESID 74 (V): C 177.638 177.638 177.588 0.050 RESID 74 (V): CA 66.863 66.863 67.179 -0.316 RESID 74 (V): H 8.445 8.445 8.296 0.149 RESID 75 (V): N 120.095 120.095 120.043 0.052 RESID 75 (V): HA 3.352 3.352 3.620 -0.268 RESID 75 (V): C 177.621 177.621 177.706 -0.085 RESID 75 (V): CA 67.759 67.759 65.910 1.849 RESID 75 (V): CB 29.156 29.156 31.024 -1.868 RESID 75 (V): H 8.521 8.521 8.343 0.178 RESID 76 (A): N 120.276 120.276 122.614 -2.338 RESID 76 (A): HA 4.191 4.191 3.991 0.200 RESID 76 (A): C 181.968 181.968 179.625 2.343 RESID 76 (A): CA 55.481 55.481 55.351 0.130 RESID 76 (A): CB 18.395 18.395 18.465 -0.070 RESID 76 (A): H 7.839 7.839 8.365 -0.526 RESID 77 (V): N 114.746 114.746 119.369 -4.623 RESID 77 (V): HA 4.018 4.018 3.674 0.344 RESID 77 (V): C 178.133 178.133 177.968 0.165 RESID 77 (V): CA 65.530 65.530 66.666 -1.136 RESID 77 (V): CB 30.943 30.943 31.242 -0.299 RESID 77 (V): H 8.662 8.662 7.867 0.795 RESID 78 (C): N 119.096 119.096 118.149 0.947 RESID 78 (C): HA 3.991 3.991 3.890 0.101 RESID 78 (C): C 177.621 177.621 176.654 0.967 RESID 78 (C): CA 64.776 64.776 62.846 1.930 RESID 78 (C): CB 27.340 27.340 27.279 0.061 RESID 78 (C): H 7.740 7.740 8.585 -0.845 RESID 79 (E): N 118.797 118.797 119.333 -0.536 RESID 79 (E): HA 4.036 4.036 4.071 -0.035 RESID 79 (E): C 179.135 179.135 177.748 1.387 RESID 79 (E): CA 58.900 58.900 58.437 0.463 RESID 79 (E): CB 29.710 29.710 29.499 0.211 RESID 79 (E): H 8.106 8.106 7.861 0.245 RESID 80 (E): N 119.483 119.483 118.499 0.984 RESID 80 (E): HA 3.621 3.621 4.174 -0.553 RESID 80 (E): C 177.433 177.433 178.351 -0.918 RESID 80 (E): CA 58.711 58.711 57.953 0.758 RESID 80 (E): CB 30.658 30.658 29.881 0.777 RESID 80 (E): H 8.167 8.167 7.954 0.213 RESID 81 (L): N 117.475 117.475 118.202 -0.727 RESID 81 (L): HA 4.652 4.652 4.353 0.299 RESID 81 (L): C 177.355 177.355 176.951 0.404 RESID 81 (L): CA 54.409 54.409 54.895 -0.486 RESID 81 (L): CB 41.453 41.453 42.819 -1.366 RESID 81 (L): H 8.145 8.145 7.793 0.352 RESID 82 (G): N 127.998 127.998 106.833 21.165 RESID 82 (G): C 175.024 175.024 173.906 1.118 RESID 82 (G): CA 47.639 47.639 45.771 1.868 RESID 82 (G): H 7.218 7.218 7.377 -0.159 RESID 83 (A): N 126.068 126.068 121.804 4.264 RESID 83 (A): HA 4.501 4.501 4.680 -0.179 RESID 83 (A): C 177.567 177.567 175.891 1.676 RESID 83 (A): CA 52.104 52.104 51.349 0.755 RESID 83 (A): CB 20.574 20.574 21.289 -0.715 RESID 83 (A): H 8.202 8.202 7.437 0.765 RESID 84 (E): N 118.661 118.661 122.555 -3.894 RESID 84 (E): HA 4.252 4.252 4.721 -0.469 RESID 84 (E): C 175.915 175.915 175.574 0.341 RESID 84 (E): CA 58.671 58.671 55.662 3.009 RESID 84 (E): CB 30.666 30.666 30.052 0.614 RESID 84 (E): H 9.004 9.004 8.905 0.099 RESID 85 (E): N 111.162 111.162 116.241 -5.079 RESID 85 (E): HA 3.881 3.881 4.076 -0.195 RESID 85 (E): C 173.815 173.815 173.808 0.007 RESID 85 (E): CA 53.657 53.657 56.486 -2.829 RESID 85 (E): CB 32.364 32.364 32.065 0.299 RESID 85 (E): H 7.318 7.318 8.153 -0.835 RESID 86 (C): N 122.106 122.106 122.484 -0.378 RESID 86 (C): HA 4.078 4.078 4.740 -0.662 RESID 86 (C): C 177.088 177.088 176.247 0.841 RESID 86 (C): CA 59.470 59.470 57.300 2.170 RESID 86 (C): CB 29.441 29.441 24.718 4.723 RESID 86 (C): H 8.035 8.035 8.551 -0.516 RESID 87 (F): N 129.406 129.406 126.776 2.630 RESID 87 (F): HA 4.492 4.492 4.141 0.351 RESID 87 (F): C 176.921 176.921 177.282 -0.361 RESID 87 (F): CA 59.597 59.597 60.499 -0.902 RESID 87 (F): CB 38.939 38.939 38.547 0.392 RESID 87 (F): H 8.292 8.292 8.366 -0.074 RESID 88 (S): N 118.356 118.356 117.158 1.198 RESID 88 (S): HA 4.131 4.131 4.294 -0.163 RESID 88 (S): C 174.940 174.940 176.502 -1.562 RESID 88 (S): CA 60.832 60.832 61.085 -0.253 RESID 88 (S): CB 62.143 62.143 62.713 -0.570 RESID 88 (S): H 8.436 8.436 8.379 0.057 RESID 89 (C): N 125.476 125.476 118.942 6.534 RESID 89 (C): HA 4.113 4.113 4.516 -0.403 RESID 89 (C): C 174.660 174.660 176.030 -1.370 RESID 89 (C): CA 63.763 63.763 60.907 2.856 RESID 89 (C): CB 30.435 30.435 26.579 3.856 RESID 89 (C): H 7.699 7.699 8.019 -0.320 RESID 90 (D): N 119.756 119.756 118.705 1.051 RESID 90 (D): HA 4.517 4.517 4.764 -0.247 RESID 90 (D): C 175.429 175.429 175.944 -0.515 RESID 90 (D): CA 54.042 54.042 53.664 0.378 RESID 90 (D): CB 42.007 42.007 41.122 0.885 RESID 90 (D): H 7.569 7.569 8.091 -0.522 RESID 91 (F): N 120.531 120.531 121.020 -0.489 RESID 91 (F): HA 4.629 4.629 4.614 0.015 RESID 91 (F): C 174.893 174.893 174.986 -0.093 RESID 91 (F): CA 57.260 57.260 57.812 -0.552 RESID 91 (F): CB 39.545 39.545 40.979 -1.434 RESID 91 (F): H 7.910 7.910 8.246 -0.336 N HA C CA CB H RESID 18 (A): -6.732 ----- ----- -0.164 0.206 -0.380 RESID 19 (V): ----- ----- 0.242 0.825 -0.270 ----- RESID 20 (Y): -1.936 -0.052 1.683 1.582 -0.708 -0.078 RESID 21 (I): 4.754 -0.089 -1.672 2.493 1.112 -0.186 RESID 22 (A): 0.545 -0.287 1.136 0.158 0.433 -0.017 RESID 23 (I): 4.671 0.279 4.505 1.718 -0.390 0.531 RESID 24 (E): 6.415 -0.419 1.534 -3.567 -0.670 0.107 RESID 25 (A): -3.993 -0.063 0.712 -0.690 0.492 0.556 RESID 26 (G): 27.285 ----- -1.982 -0.049 ----- 0.399 RESID 27 (T): 3.306 0.350 2.236 0.802 -17.506 -0.095 RESID 28 (L): 6.478 0.459 0.045 -0.865 1.827 -0.163 RESID 29 (A): 1.107 -0.081 -1.010 0.427 1.005 1.162 RESID 30 (E): 1.163 0.177 0.948 -0.732 1.631 0.013 RESID 31 (C): 6.974 -0.063 -1.073 1.232 1.042 -0.438 RESID 32 (E): 0.558 -0.222 0.487 0.017 0.609 -0.344 RESID 33 (V): 6.748 -0.397 1.406 2.204 0.977 1.099 RESID 34 (H): 5.439 -0.220 -1.219 2.967 -1.016 1.191 RESID 35 (E): -3.508 -0.282 1.290 1.276 0.213 -1.167 RESID 36 (G): 1.799 ----- -1.364 0.007 ----- 1.751 RESID 37 (T): -3.492 -0.258 -0.983 -0.001 -0.221 -0.043 RESID 38 (Y): 0.595 0.987 0.486 -1.223 -0.671 -0.034 RESID 39 (F): 0.128 0.169 0.932 -1.886 -0.851 -0.291 RESID 40 (S): -4.957 -0.093 -1.473 3.578 -1.527 0.973 RESID 41 (D): 0.795 0.486 0.162 -0.835 -0.081 0.144 RESID 42 (S): -2.999 -0.018 1.566 0.594 -0.708 0.999 RESID 43 (G): 14.298 ----- -0.768 0.759 ----- -0.624 RESID 44 (D): 0.375 -0.116 0.808 0.618 -1.180 0.843 RESID 45 (I): 7.289 -0.438 -0.267 1.542 -0.524 0.221 RESID 46 (S): 3.062 0.159 1.008 0.730 -0.627 0.341 RESID 47 (E): -1.915 -0.195 1.496 0.632 0.341 -1.018 RESID 48 (A): 1.646 -0.187 -0.757 -0.094 -1.032 -0.574 RESID 49 (E): -2.091 -0.418 -0.726 0.871 -0.236 0.553 RESID 50 (E): -3.217 -0.178 0.612 0.787 -0.794 -0.009 RESID 51 (L): -1.961 0.183 -0.504 -0.470 -0.489 -0.725 RESID 52 (A): -0.968 -0.286 -0.521 0.508 -0.439 -0.376 RESID 53 (R): -4.135 -0.649 0.792 1.561 0.266 -0.358 RESID 54 (E): 3.056 -0.043 0.555 1.132 0.383 -0.012 RESID 55 (K): -2.508 -0.181 0.511 0.840 0.711 1.214 RESID 56 (F): 3.029 -0.810 ----- ----- ----- -0.194 RESID 57 (E): 1.714 0.419 0.489 0.960 0.522 0.952 RESID 58 (K): -1.231 -0.173 1.355 1.758 -0.287 -0.095 RESID 59 (G): 21.643 ----- 2.882 1.249 ----- -0.194 RESID 60 (E): -1.957 -0.188 0.579 0.192 -2.670 -0.143 RESID 61 (V): 5.815 -0.099 1.289 0.835 -1.200 -0.513 RESID 62 (S): 10.246 0.202 2.708 1.593 1.559 2.714 RESID 63 (N): 1.206 -0.048 -1.390 1.869 0.941 2.151 RESID 64 (F): -6.360 0.667 -0.101 -1.780 5.078 -1.555 RESID 65 (D): ----- 0.471 -0.300 -0.536 -0.202 ----- RESID 66 (D): 0.879 0.172 -1.059 -0.403 0.606 -0.918 RESID 67 (V): 4.674 -1.100 -1.793 -2.271 -1.700 -0.350 RESID 68 (E): 0.799 -0.097 1.187 -1.974 -1.640 -0.921 RESID 69 (E): 1.607 -0.229 0.277 0.238 0.302 -0.790 RESID 70 (L): 0.202 -1.081 -1.836 -0.522 -1.095 -0.843 RESID 71 (V): 3.118 -0.665 -0.826 1.191 0.012 -0.329 RESID 72 (K): -3.524 -0.189 0.944 0.164 0.239 -0.265 RESID 73 (K): 2.652 0.119 -1.696 -1.685 -0.290 -0.368 RESID 74 (V): -1.923 -0.312 0.050 -0.316 ----- 0.149 RESID 75 (V): 0.052 -0.268 -0.085 1.849 -1.868 0.178 RESID 76 (A): -2.338 0.200 2.343 0.130 -0.070 -0.526 RESID 77 (V): -4.623 0.344 0.165 -1.136 -0.299 0.795 RESID 78 (C): 0.947 0.101 0.967 1.930 0.061 -0.845 RESID 79 (E): -0.536 -0.035 1.387 0.463 0.211 0.245 RESID 80 (E): 0.984 -0.553 -0.918 0.758 0.777 0.213 RESID 81 (L): -0.727 0.299 0.404 -0.486 -1.366 0.352 RESID 82 (G): 21.165 ----- 1.118 1.868 ----- -0.159 RESID 83 (A): 4.264 -0.179 1.676 0.755 -0.715 0.765 RESID 84 (E): -3.894 -0.469 0.341 3.009 0.614 0.099 RESID 85 (E): -5.079 -0.195 0.007 -2.829 0.299 -0.835 RESID 86 (C): -0.378 -0.662 0.841 2.170 4.723 -0.516 RESID 87 (F): 2.630 0.351 -0.361 -0.902 0.392 -0.074 RESID 88 (S): 1.198 -0.163 -1.562 -0.253 -0.570 0.057 RESID 89 (C): 6.534 -0.403 -1.370 2.856 3.856 -0.320 RESID 90 (D): 1.051 -0.247 -0.515 0.378 0.885 -0.522 RESID 91 (F): -0.489 0.015 -0.093 -0.552 -1.434 -0.336 DATA CS_STAT_INFO N RMS: 6.211 ppm Count: 72 Average Difference: -1.770 +/- 5.995 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 77 Average Difference: 0.071 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.277 ppm Count: 73 Average Difference: -0.258 +/- 1.259 ppm DATA CS_STAT_INFO CA RMS: 1.426 ppm Count: 73 Average Difference: -0.409 +/- 1.376 ppm DATA CS_STAT_INFO CB RMS: 2.510 ppm Count: 67 Average Difference: 0.194 +/- 2.521 ppm DATA CS_STAT_INFO HN RMS: 0.746 ppm Count: 72 Average Difference: -0.031 +/- 0.751 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 17 (E): C 178.498 178.498 178.130 0.368 RESID 18 (A): N 117.689 117.689 123.079 -5.390 RESID 18 (A): CA 55.374 55.374 54.721 0.653 RESID 18 (A): CB 18.425 18.425 17.984 0.441 RESID 18 (A): H 8.085 8.085 8.389 -0.304 RESID 19 (V): C 177.450 177.450 177.018 0.432 RESID 19 (V): CA 66.812 66.812 66.265 0.547 RESID 19 (V): CB 31.269 31.269 31.744 -0.475 RESID 20 (Y): N 116.865 116.865 118.474 -1.609 RESID 20 (Y): HA 4.125 4.125 4.291 -0.166 RESID 20 (Y): C 179.914 179.914 178.079 1.835 RESID 20 (Y): CA 62.330 62.330 59.942 2.388 RESID 20 (Y): CB 37.182 37.182 37.964 -0.782 RESID 20 (Y): H 8.138 8.138 7.597 0.541 RESID 21 (I): N 122.973 122.973 119.691 3.282 RESID 21 (I): HA 3.658 3.658 4.088 -0.430 RESID 21 (I): C 176.306 176.306 177.108 -0.802 RESID 21 (I): CA 66.099 66.099 61.392 4.707 RESID 21 (I): CB 37.886 37.886 36.896 0.990 RESID 21 (I): H 8.112 8.112 8.627 -0.515 RESID 22 (A): N 122.302 122.302 122.595 -0.293 RESID 22 (A): HA 3.847 3.847 4.096 -0.249 RESID 22 (A): C 179.987 179.987 179.735 0.252 RESID 22 (A): CA 55.184 55.184 55.355 -0.172 RESID 22 (A): CB 18.934 18.934 18.821 0.113 RESID 22 (A): H 7.839 7.839 7.778 0.061 RESID 23 (I): N 119.408 119.408 114.735 4.673 RESID 23 (I): HA 4.370 4.370 3.836 0.534 RESID 23 (I): C 180.184 180.184 176.781 3.403 RESID 23 (I): CA 63.705 63.705 64.148 -0.443 RESID 23 (I): CB 38.342 38.342 37.849 0.493 RESID 23 (I): H 8.328 8.328 8.386 -0.058 RESID 24 (E): N 125.684 125.684 120.020 5.664 RESID 24 (E): HA 3.888 3.888 4.238 -0.350 RESID 24 (E): C 178.861 178.861 177.749 1.112 RESID 24 (E): CA 52.588 52.588 57.117 -4.529 RESID 24 (E): CB 29.086 29.086 29.332 -0.246 RESID 24 (E): H 8.344 8.344 8.070 0.274 RESID 25 (A): N 117.589 117.589 121.404 -3.815 RESID 25 (A): HA 4.192 4.192 4.174 0.018 RESID 25 (A): C 177.866 177.866 177.501 0.365 RESID 25 (A): CA 52.460 52.460 53.213 -0.753 RESID 25 (A): CB 19.331 19.331 18.694 0.637 RESID 25 (A): H 8.228 8.228 7.687 0.541 RESID 26 (G): N 129.923 129.923 102.913 27.010 RESID 26 (G): C 173.535 173.535 175.282 -1.747 RESID 26 (G): CA 44.787 44.787 45.154 -0.367 RESID 26 (G): H 8.189 8.189 7.548 0.641 RESID 27 (T): N 119.446 119.446 117.394 2.052 RESID 27 (T): HA 4.445 4.445 4.092 0.353 RESID 27 (T): C 176.521 176.521 174.757 1.764 RESID 27 (T): CA 66.568 66.568 66.468 0.100 RESID 27 (T): CB 51.731 51.731 69.398 -17.667 RESID 27 (T): H 7.919 7.919 7.757 0.162 RESID 28 (L): N 119.632 119.632 114.803 4.829 RESID 28 (L): HA 5.013 5.013 4.544 0.469 RESID 28 (L): C 173.798 173.798 174.351 -0.553 RESID 28 (L): CA 52.000 52.000 53.190 -1.190 RESID 28 (L): CB 46.821 46.821 44.382 2.439 RESID 28 (L): H 7.026 7.026 7.679 -0.653 RESID 29 (A): N 121.053 121.053 118.956 2.097 RESID 29 (A): HA 4.392 4.392 4.535 -0.143 RESID 29 (A): C 173.471 173.471 174.142 -0.671 RESID 29 (A): CA 50.683 50.683 50.536 0.147 RESID 29 (A): CB 22.970 22.970 21.175 1.794 RESID 29 (A): H 8.856 8.856 8.042 0.814 RESID 30 (E): N 119.234 119.234 119.717 -0.483 RESID 30 (E): HA 4.799 4.799 4.518 0.281 RESID 30 (E): C 176.292 176.292 175.138 1.154 RESID 30 (E): CA 53.461 53.461 54.398 -0.937 RESID 30 (E): CB 33.135 33.135 30.860 2.275 RESID 30 (E): H 8.244 8.244 8.215 0.029 RESID 31 (C): N 129.774 129.774 123.603 6.171 RESID 31 (C): HA 4.312 4.312 4.294 0.018 RESID 31 (C): C 175.519 175.519 176.332 -0.813 RESID 31 (C): CA 61.544 61.544 60.512 1.032 RESID 31 (C): CB 28.588 28.588 27.627 0.961 RESID 31 (C): H 8.586 8.586 8.420 0.166 RESID 32 (E): N 126.867 126.867 126.743 0.124 RESID 32 (E): HA 4.089 4.089 4.078 0.011 RESID 32 (E): C 177.061 177.061 176.305 0.756 RESID 32 (E): CA 58.728 58.728 58.748 -0.020 RESID 32 (E): CB 30.433 30.433 29.503 0.930 RESID 32 (E): H 8.756 8.756 8.769 -0.013 RESID 33 (V): N 122.528 122.528 116.553 5.975 RESID 33 (V): HA 3.818 3.818 4.216 -0.398 RESID 33 (V): C 176.434 176.434 175.136 1.298 RESID 33 (V): CA 64.132 64.132 62.099 2.033 RESID 33 (V): CB 33.744 33.744 32.616 1.128 RESID 33 (V): H 8.935 8.935 7.734 1.201 RESID 34 (H): N 126.015 126.015 121.395 4.620 RESID 34 (H): HA 4.575 4.575 4.686 -0.111 RESID 34 (H): C 173.077 173.077 174.018 -0.941 RESID 34 (H): CA 56.635 56.635 54.088 2.547 RESID 34 (H): CB 28.789 28.789 28.196 0.593 RESID 34 (H): H 8.834 8.834 7.697 1.137 RESID 35 (E): N 122.059 122.059 126.396 -4.337 RESID 35 (E): HA 4.097 4.097 4.194 -0.097 RESID 35 (E): C 178.839 178.839 177.270 1.569 RESID 35 (E): CA 58.068 58.068 57.084 0.984 RESID 35 (E): CB 29.733 29.733 29.538 0.195 RESID 35 (E): H 7.643 7.643 8.558 -0.915 RESID 36 (G): N 114.969 114.969 115.825 -0.856 RESID 36 (G): C 173.165 173.165 174.423 -1.258 RESID 36 (G): CA 44.986 44.986 45.279 -0.293 RESID 36 (G): H 10.615 10.615 8.944 1.671 RESID 37 (T): N 116.476 116.476 119.856 -3.380 RESID 37 (T): HA 4.466 4.466 4.615 -0.149 RESID 37 (T): C 172.121 172.121 172.976 -0.855 RESID 37 (T): CA 62.490 62.490 62.790 -0.300 RESID 37 (T): CB 68.752 68.752 68.754 -0.002 RESID 37 (T): H 7.669 7.669 7.540 0.129 RESID 38 (Y): N 124.951 124.951 124.404 0.547 RESID 38 (Y): HA 5.635 5.635 4.569 1.066 RESID 38 (Y): C 174.538 174.538 173.920 0.618 RESID 38 (Y): CA 56.001 56.001 57.363 -1.362 RESID 38 (Y): CB 42.611 42.611 42.834 -0.223 RESID 38 (Y): H 8.622 8.622 8.513 0.109 RESID 39 (F): N 115.194 115.194 117.532 -2.338 RESID 39 (F): HA 5.084 5.084 4.985 0.099 RESID 39 (F): C 173.379 173.379 172.614 0.765 RESID 39 (F): CA 55.938 55.938 57.321 -1.383 RESID 39 (F): CB 39.220 39.220 41.137 -1.917 RESID 39 (F): H 8.483 8.483 8.789 -0.306 RESID 40 (S): N 114.429 114.429 120.268 -5.839 RESID 40 (S): HA 4.341 4.341 4.529 -0.188 RESID 40 (S): C 173.355 173.355 174.169 -0.814 RESID 40 (S): CA 60.726 60.726 56.566 4.160 RESID 40 (S): CB 63.544 63.544 65.488 -1.944 RESID 40 (S): H 9.519 9.519 8.317 1.202 RESID 41 (D): N 125.551 125.551 124.018 1.533 RESID 41 (D): HA 4.913 4.913 4.578 0.335 RESID 41 (D): C 176.230 176.230 176.058 0.172 RESID 41 (D): CA 53.739 53.739 55.513 -1.774 RESID 41 (D): CB 39.725 39.725 41.199 -1.474 RESID 41 (D): H 8.431 8.431 8.378 0.053 RESID 42 (S): N 114.674 114.674 120.373 -5.699 RESID 42 (S): HA 4.370 4.370 4.421 -0.051 RESID 42 (S): C 177.229 177.229 175.665 1.564 RESID 42 (S): CA 59.770 59.770 60.301 -0.531 RESID 42 (S): CB 62.951 62.951 63.615 -0.664 RESID 42 (S): H 9.001 9.001 8.226 0.775 RESID 43 (G): N 130.573 130.573 114.279 16.294 RESID 43 (G): C 172.823 172.823 173.837 -1.014 RESID 43 (G): CA 45.829 45.829 44.854 0.975 RESID 43 (G): H 8.261 8.261 8.884 -0.623 RESID 44 (D): N 120.029 120.029 121.528 -1.499 RESID 44 (D): HA 4.741 4.741 4.938 -0.197 RESID 44 (D): C 176.327 176.327 176.316 0.011 RESID 44 (D): CA 53.309 53.309 53.591 -0.282 RESID 44 (D): CB 40.067 40.067 41.464 -1.397 RESID 44 (D): H 8.583 8.583 7.834 0.749 RESID 45 (I): N 129.584 129.584 123.689 5.895 RESID 45 (I): HA 3.691 3.691 3.940 -0.249 RESID 45 (I): C 177.352 177.352 177.699 -0.347 RESID 45 (I): CA 64.967 64.967 62.832 2.135 RESID 45 (I): CB 37.813 37.813 37.951 -0.138 RESID 45 (I): H 8.589 8.589 8.513 0.076 RESID 46 (S): N 117.808 117.808 116.414 1.394 RESID 46 (S): HA 4.338 4.338 4.216 0.122 RESID 46 (S): C 177.116 177.116 176.378 0.738 RESID 46 (S): CA 61.744 61.744 60.811 0.933 RESID 46 (S): CB 62.502 62.502 63.206 -0.704 RESID 46 (S): H 8.275 8.275 8.108 0.167 RESID 47 (E): N 121.839 121.839 122.471 -0.632 RESID 47 (E): HA 4.042 4.042 4.059 -0.017 RESID 47 (E): C 178.981 178.981 178.055 0.926 RESID 47 (E): CA 59.418 59.418 59.420 -0.002 RESID 47 (E): CB 29.258 29.258 29.307 -0.049 RESID 47 (E): H 7.372 7.372 8.025 -0.653 RESID 48 (A): N 122.935 122.935 121.621 1.314 RESID 48 (A): HA 3.861 3.861 4.129 -0.268 RESID 48 (A): C 178.641 178.641 179.624 -0.983 RESID 48 (A): CA 55.325 55.325 55.257 0.068 RESID 48 (A): CB 17.392 17.392 18.409 -1.017 RESID 48 (A): H 6.925 6.925 7.571 -0.646 RESID 49 (E): N 118.249 118.249 119.587 -1.338 RESID 49 (E): HA 3.613 3.613 4.037 -0.424 RESID 49 (E): C 177.879 177.879 178.621 -0.742 RESID 49 (E): CA 60.322 60.322 58.873 1.449 RESID 49 (E): CB 28.868 28.868 29.210 -0.342 RESID 49 (E): H 8.288 8.288 7.973 0.315 RESID 50 (E): N 117.450 117.450 121.254 -3.804 RESID 50 (E): HA 3.922 3.922 4.055 -0.133 RESID 50 (E): C 179.532 179.532 178.980 0.552 RESID 50 (E): CA 59.753 59.753 59.391 0.362 RESID 50 (E): CB 29.028 29.028 29.709 -0.681 RESID 50 (E): H 8.108 8.108 7.896 0.212 RESID 51 (L): N 120.169 120.169 119.371 0.798 RESID 51 (L): HA 4.307 4.307 3.941 0.366 RESID 51 (L): C 178.285 178.285 179.153 -0.868 RESID 51 (L): CA 57.438 57.438 58.163 -0.725 RESID 51 (L): CB 40.766 40.766 41.736 -0.970 RESID 51 (L): H 7.835 7.835 8.552 -0.717 RESID 52 (A): N 121.167 121.167 120.937 0.230 RESID 52 (A): HA 3.795 3.795 4.127 -0.332 RESID 52 (A): C 178.611 178.611 179.825 -1.214 RESID 52 (A): CA 55.647 55.647 54.839 0.808 RESID 52 (A): CB 18.176 18.176 18.327 -0.151 RESID 52 (A): H 8.286 8.286 8.200 0.086 RESID 53 (R): N 115.092 115.092 119.939 -4.847 RESID 53 (R): HA 3.727 3.727 3.955 -0.228 RESID 53 (R): C 179.136 179.136 178.495 0.641 RESID 53 (R): CA 60.608 60.608 59.702 0.906 RESID 53 (R): CB 29.520 29.520 30.153 -0.633 RESID 53 (R): H 7.957 7.957 8.467 -0.510 RESID 54 (E): N 122.263 122.263 119.460 2.803 RESID 54 (E): HA 4.064 4.064 4.144 -0.080 RESID 54 (E): C 179.159 179.159 178.669 0.490 RESID 54 (E): CA 59.418 59.418 59.291 0.127 RESID 54 (E): CB 29.888 29.888 29.677 0.211 RESID 54 (E): H 8.089 8.089 8.217 -0.128 RESID 55 (K): N 118.511 118.511 119.949 -1.438 RESID 55 (K): HA 3.810 3.810 4.046 -0.236 RESID 55 (K): C 179.078 179.078 179.483 -0.405 RESID 55 (K): CA 59.810 59.810 59.098 0.712 RESID 55 (K): CB 32.743 32.743 32.042 0.701 RESID 55 (K): H 9.118 9.118 8.481 0.637 RESID 56 (F): N 119.918 119.918 119.631 0.287 RESID 56 (F): HA 3.862 3.862 4.276 -0.414 RESID 56 (F): H 8.456 8.456 8.743 -0.287 RESID 57 (E): N 121.819 121.819 119.797 2.022 RESID 57 (E): HA 4.128 4.128 4.172 -0.044 RESID 57 (E): C 177.889 177.889 177.804 0.085 RESID 57 (E): CA 59.238 59.238 57.862 1.376 RESID 57 (E): CB 29.483 29.483 29.309 0.174 RESID 57 (E): H 8.153 8.153 8.010 0.143 RESID 58 (K): N 115.784 115.784 118.387 -2.603 RESID 58 (K): HA 4.267 4.267 4.301 -0.034 RESID 58 (K): C 176.710 176.710 176.272 0.438 RESID 58 (K): CA 56.742 56.742 55.724 1.018 RESID 58 (K): CB 33.027 33.027 32.647 0.380 RESID 58 (K): H 7.684 7.684 7.970 -0.286 RESID 59 (G): N 130.075 130.075 107.978 22.097 RESID 59 (G): C 175.969 175.969 172.842 3.127 RESID 59 (G): CA 46.330 46.330 45.032 1.298 RESID 59 (G): H 7.644 7.644 7.689 -0.045 RESID 60 (E): N 117.714 117.714 121.296 -3.582 RESID 60 (E): HA 4.339 4.339 4.541 -0.202 RESID 60 (E): C 175.359 175.359 175.342 0.017 RESID 60 (E): CA 55.533 55.533 55.093 0.440 RESID 60 (E): CB 30.356 30.356 30.864 -0.508 RESID 60 (E): H 8.008 8.008 8.180 -0.172 RESID 61 (V): N 120.144 120.144 118.804 1.340 RESID 61 (V): HA 4.522 4.522 4.536 -0.014 RESID 61 (V): C 176.175 176.175 175.935 0.240 RESID 61 (V): CA 61.267 61.267 60.770 0.497 RESID 61 (V): CB 33.686 33.686 32.092 1.594 RESID 61 (V): H 7.745 7.745 7.880 -0.135 RESID 62 (S): N 126.283 126.283 121.562 4.721 RESID 62 (S): HA 4.644 4.644 4.123 0.521 RESID 62 (S): C 176.781 176.781 174.525 2.256 RESID 62 (S): CA 60.796 60.796 60.284 0.512 RESID 62 (S): CB 65.061 65.061 63.550 1.511 RESID 62 (S): H 11.396 11.396 8.764 2.632 RESID 63 (N): N 118.526 118.526 118.162 0.364 RESID 63 (N): HA 4.732 4.732 4.906 -0.174 RESID 63 (N): C 172.632 172.632 174.897 -2.265 RESID 63 (N): CA 54.586 54.586 52.380 2.205 RESID 63 (N): CB 39.772 39.772 39.701 0.071 RESID 63 (N): H 10.333 10.333 7.728 2.605 RESID 64 (F): N 112.992 112.992 121.321 -8.329 RESID 64 (F): HA 4.866 4.866 4.368 0.498 RESID 64 (F): C 174.310 174.310 176.870 -2.560 RESID 64 (F): CA 56.626 56.626 60.599 -3.973 RESID 64 (F): CB 42.883 42.883 39.419 3.465 RESID 64 (F): H 6.971 6.971 9.066 -2.095 RESID 65 (D): HA 4.888 4.888 4.693 0.195 RESID 65 (D): C 175.049 175.049 176.178 -1.129 RESID 65 (D): CA 53.647 53.647 55.234 -1.587 RESID 65 (D): CB 41.367 41.367 40.666 0.701 RESID 66 (D): N 119.568 119.568 118.639 0.929 RESID 66 (D): HA 4.861 4.861 4.774 0.087 RESID 66 (D): C 175.858 175.858 176.408 -0.550 RESID 66 (D): CA 52.663 52.663 52.823 -0.160 RESID 66 (D): CB 44.261 44.261 41.378 2.883 RESID 66 (D): H 7.413 7.413 7.723 -0.310 RESID 67 (V): N 127.826 127.826 121.066 6.760 RESID 67 (V): HA 2.982 2.982 3.464 -0.482 RESID 67 (V): C 175.173 175.173 176.810 -1.637 RESID 67 (V): CA 64.211 64.211 66.439 -2.228 RESID 67 (V): CB 30.848 30.848 32.158 -1.310 RESID 67 (V): H 8.298 8.298 7.145 1.153 RESID 68 (E): N 120.580 120.580 117.943 2.637 RESID 68 (E): HA 4.049 4.049 3.941 0.108 RESID 68 (E): C 180.052 180.052 178.620 1.432 RESID 68 (E): CA 57.858 57.858 60.296 -2.438 RESID 68 (E): CB 27.404 27.404 28.944 -1.540 RESID 68 (E): H 7.909 7.909 8.754 -0.845 RESID 69 (E): N 121.347 121.347 120.653 0.694 RESID 69 (E): HA 3.932 3.932 4.120 -0.188 RESID 69 (E): C 179.095 179.095 178.614 0.481 RESID 69 (E): CA 58.987 58.987 58.864 0.123 RESID 69 (E): CB 29.520 29.520 29.413 0.107 RESID 69 (E): H 7.669 7.669 7.877 -0.208 RESID 70 (L): N 120.330 120.330 121.161 -0.831 RESID 70 (L): HA 2.945 2.945 3.932 -0.987 RESID 70 (L): C 177.014 177.014 178.450 -1.436 RESID 70 (L): CA 57.479 57.479 58.202 -0.723 RESID 70 (L): CB 40.244 40.244 41.275 -1.031 RESID 70 (L): H 7.184 7.184 8.143 -0.959 RESID 71 (V): N 118.625 118.625 114.970 3.655 RESID 71 (V): HA 3.070 3.070 3.600 -0.530 RESID 71 (V): C 177.049 177.049 177.935 -0.886 RESID 71 (V): CA 67.888 67.888 65.762 2.126 RESID 71 (V): CB 31.395 31.395 30.547 0.848 RESID 71 (V): H 8.262 8.262 8.325 -0.063 RESID 72 (K): N 116.770 116.770 120.642 -3.872 RESID 72 (K): HA 3.837 3.837 3.972 -0.135 RESID 72 (K): C 179.439 179.439 179.172 0.267 RESID 72 (K): CA 59.954 59.954 59.278 0.676 RESID 72 (K): CB 32.619 32.619 31.774 0.845 RESID 72 (K): H 7.791 7.791 7.700 0.091 RESID 73 (K): N 121.221 121.221 119.467 1.754 RESID 73 (K): HA 4.216 4.216 3.989 0.227 RESID 73 (K): C 177.539 177.539 179.063 -1.524 RESID 73 (K): CA 57.324 57.324 59.754 -2.430 RESID 73 (K): CB 31.906 31.906 32.209 -0.303 RESID 73 (K): H 7.796 7.796 7.963 -0.167 RESID 74 (V): N 119.691 119.691 121.432 -1.741 RESID 74 (V): HA 3.415 3.415 3.649 -0.234 RESID 74 (V): C 177.638 177.638 177.705 -0.067 RESID 74 (V): CA 66.863 66.863 67.382 -0.519 RESID 74 (V): H 8.445 8.445 7.851 0.594 RESID 75 (V): N 120.095 120.095 120.667 -0.572 RESID 75 (V): HA 3.352 3.352 3.622 -0.270 RESID 75 (V): C 177.621 177.621 177.992 -0.371 RESID 75 (V): CA 67.759 67.759 66.231 1.528 RESID 75 (V): CB 29.156 29.156 31.041 -1.885 RESID 75 (V): H 8.521 8.521 8.245 0.276 RESID 76 (A): N 120.276 120.276 122.845 -2.569 RESID 76 (A): HA 4.191 4.191 4.007 0.184 RESID 76 (A): C 181.968 181.968 179.915 2.053 RESID 76 (A): CA 55.481 55.481 55.238 0.243 RESID 76 (A): CB 18.395 18.395 18.520 -0.125 RESID 76 (A): H 7.839 7.839 8.180 -0.341 RESID 77 (V): N 114.746 114.746 118.589 -3.843 RESID 77 (V): HA 4.018 4.018 3.637 0.381 RESID 77 (V): C 178.133 178.133 177.781 0.352 RESID 77 (V): CA 65.530 65.530 66.441 -0.911 RESID 77 (V): CB 30.943 30.943 31.440 -0.497 RESID 77 (V): H 8.662 8.662 8.167 0.495 RESID 78 (C): N 119.096 119.096 118.840 0.256 RESID 78 (C): HA 3.991 3.991 3.877 0.114 RESID 78 (C): C 177.621 177.621 176.365 1.256 RESID 78 (C): CA 64.776 64.776 64.215 0.561 RESID 78 (C): CB 27.340 27.340 27.447 -0.107 RESID 78 (C): H 7.740 7.740 8.338 -0.598 RESID 79 (E): N 118.797 118.797 118.914 -0.117 RESID 79 (E): HA 4.036 4.036 4.040 -0.004 RESID 79 (E): C 179.135 179.135 179.282 -0.147 RESID 79 (E): CA 58.900 58.900 59.088 -0.188 RESID 79 (E): CB 29.710 29.710 29.579 0.131 RESID 79 (E): H 8.106 8.106 8.035 0.071 RESID 80 (E): N 119.483 119.483 119.898 -0.415 RESID 80 (E): HA 3.621 3.621 4.151 -0.530 RESID 80 (E): C 177.433 177.433 178.045 -0.612 RESID 80 (E): CA 58.711 58.711 58.366 0.345 RESID 80 (E): CB 30.658 30.658 29.943 0.715 RESID 80 (E): H 8.167 8.167 8.287 -0.120 RESID 81 (L): N 117.475 117.475 118.822 -1.347 RESID 81 (L): HA 4.652 4.652 4.296 0.356 RESID 81 (L): C 177.355 177.355 176.680 0.675 RESID 81 (L): CA 54.409 54.409 54.634 -0.225 RESID 81 (L): CB 41.453 41.453 41.808 -0.355 RESID 81 (L): H 8.145 8.145 7.877 0.268 RESID 82 (G): N 127.998 127.998 107.128 20.870 RESID 82 (G): C 175.024 175.024 174.343 0.681 RESID 82 (G): CA 47.639 47.639 45.960 1.679 RESID 82 (G): H 7.218 7.218 7.325 -0.107 RESID 83 (A): N 126.068 126.068 122.023 4.045 RESID 83 (A): HA 4.501 4.501 4.433 0.068 RESID 83 (A): C 177.567 177.567 177.173 0.394 RESID 83 (A): CA 52.104 52.104 52.465 -0.361 RESID 83 (A): CB 20.574 20.574 18.510 2.064 RESID 83 (A): H 8.202 8.202 7.315 0.887 RESID 84 (E): N 118.661 118.661 124.627 -5.966 RESID 84 (E): HA 4.252 4.252 4.643 -0.391 RESID 84 (E): C 175.915 175.915 176.295 -0.380 RESID 84 (E): CA 58.671 58.671 56.390 2.281 RESID 84 (E): CB 30.666 30.666 32.745 -2.079 RESID 84 (E): H 9.004 9.004 8.766 0.238 RESID 85 (E): N 111.162 111.162 115.665 -4.503 RESID 85 (E): HA 3.881 3.881 4.492 -0.611 RESID 85 (E): C 173.815 173.815 174.559 -0.744 RESID 85 (E): CA 53.657 53.657 56.271 -2.614 RESID 85 (E): CB 32.364 32.364 30.216 2.148 RESID 85 (E): H 7.318 7.318 7.817 -0.499 RESID 86 (C): N 122.106 122.106 119.695 2.411 RESID 86 (C): HA 4.078 4.078 4.983 -0.905 RESID 86 (C): C 177.088 177.088 175.482 1.606 RESID 86 (C): CA 59.470 59.470 57.489 1.981 RESID 86 (C): CB 29.441 29.441 26.796 2.645 RESID 86 (C): H 8.035 8.035 8.383 -0.348 RESID 87 (F): N 129.406 129.406 124.474 4.932 RESID 87 (F): HA 4.492 4.492 4.559 -0.067 RESID 87 (F): C 176.921 176.921 176.884 0.037 RESID 87 (F): CA 59.597 59.597 57.967 1.630 RESID 87 (F): CB 38.939 38.939 38.413 0.526 RESID 87 (F): H 8.292 8.292 8.953 -0.661 RESID 88 (S): N 118.356 118.356 117.652 0.704 RESID 88 (S): HA 4.131 4.131 3.909 0.222 RESID 88 (S): C 174.940 174.940 175.556 -0.616 RESID 88 (S): CA 60.832 60.832 60.582 0.250 RESID 88 (S): CB 62.143 62.143 61.992 0.151 RESID 88 (S): H 8.436 8.436 7.876 0.560 RESID 89 (C): N 125.476 125.476 118.084 7.392 RESID 89 (C): HA 4.113 4.113 4.446 -0.333 RESID 89 (C): C 174.660 174.660 176.353 -1.693 RESID 89 (C): CA 63.763 63.763 61.052 2.711 RESID 89 (C): CB 30.435 30.435 26.662 3.773 RESID 89 (C): H 7.699 7.699 8.003 -0.304 RESID 90 (D): N 119.756 119.756 118.083 1.673 RESID 90 (D): HA 4.517 4.517 4.808 -0.291 RESID 90 (D): C 175.429 175.429 175.327 0.102 RESID 90 (D): CA 54.042 54.042 54.260 -0.218 RESID 90 (D): CB 42.007 42.007 42.934 -0.927 RESID 90 (D): H 7.569 7.569 8.262 -0.693 RESID 91 (F): N 120.531 120.531 121.623 -1.092 RESID 91 (F): HA 4.629 4.629 4.506 0.123 RESID 91 (F): C 174.893 174.893 174.411 0.482 RESID 91 (F): CA 57.260 57.260 57.643 -0.383 RESID 91 (F): CB 39.545 39.545 40.196 -0.651 RESID 91 (F): H 7.910 7.910 7.378 0.532 N HA C CA CB H RESID 18 (A): -5.390 ----- ----- 0.653 0.441 -0.304 RESID 19 (V): ----- ----- 0.432 0.547 -0.475 ----- RESID 20 (Y): -1.609 -0.166 1.835 2.388 -0.782 0.541 RESID 21 (I): 3.282 -0.430 -0.802 4.707 0.990 -0.515 RESID 22 (A): -0.293 -0.249 0.252 -0.172 0.113 0.061 RESID 23 (I): 4.673 0.534 3.403 -0.443 0.493 -0.058 RESID 24 (E): 5.664 -0.350 1.112 -4.529 -0.246 0.274 RESID 25 (A): -3.815 0.018 0.365 -0.753 0.637 0.541 RESID 26 (G): 27.010 ----- -1.747 -0.367 ----- 0.641 RESID 27 (T): 2.052 0.353 1.764 0.100 -17.667 0.162 RESID 28 (L): 4.829 0.469 -0.553 -1.190 2.439 -0.653 RESID 29 (A): 2.097 -0.143 -0.671 0.147 1.794 0.814 RESID 30 (E): -0.483 0.281 1.154 -0.937 2.275 0.029 RESID 31 (C): 6.171 0.018 -0.813 1.032 0.961 0.166 RESID 32 (E): 0.124 0.011 0.756 -0.020 0.930 -0.013 RESID 33 (V): 5.975 -0.398 1.298 2.033 1.128 1.201 RESID 34 (H): 4.620 -0.111 -0.941 2.547 0.593 1.137 RESID 35 (E): -4.337 -0.097 1.569 0.984 0.195 -0.915 RESID 36 (G): -0.856 ----- -1.258 -0.293 ----- 1.671 RESID 37 (T): -3.380 -0.149 -0.855 -0.300 -0.002 0.129 RESID 38 (Y): 0.547 1.066 0.618 -1.362 -0.223 0.109 RESID 39 (F): -2.338 0.099 0.765 -1.383 -1.917 -0.306 RESID 40 (S): -5.839 -0.188 -0.814 4.160 -1.944 1.202 RESID 41 (D): 1.533 0.335 0.172 -1.774 -1.474 0.053 RESID 42 (S): -5.699 -0.051 1.564 -0.531 -0.664 0.775 RESID 43 (G): 16.294 ----- -1.014 0.975 ----- -0.623 RESID 44 (D): -1.499 -0.197 0.011 -0.282 -1.397 0.749 RESID 45 (I): 5.895 -0.249 -0.347 2.135 -0.138 0.076 RESID 46 (S): 1.394 0.122 0.738 0.933 -0.704 0.167 RESID 47 (E): -0.632 -0.017 0.926 -0.002 -0.049 -0.653 RESID 48 (A): 1.314 -0.268 -0.983 0.068 -1.017 -0.646 RESID 49 (E): -1.338 -0.424 -0.742 1.449 -0.342 0.315 RESID 50 (E): -3.804 -0.133 0.552 0.362 -0.681 0.212 RESID 51 (L): 0.798 0.366 -0.868 -0.725 -0.970 -0.717 RESID 52 (A): 0.230 -0.332 -1.214 0.808 -0.151 0.086 RESID 53 (R): -4.847 -0.228 0.641 0.906 -0.633 -0.510 RESID 54 (E): 2.803 -0.080 0.490 0.127 0.211 -0.128 RESID 55 (K): -1.438 -0.236 -0.405 0.712 0.701 0.637 RESID 56 (F): 0.287 -0.414 ----- ----- ----- -0.287 RESID 57 (E): 2.022 -0.044 0.085 1.376 0.174 0.143 RESID 58 (K): -2.603 -0.034 0.438 1.018 0.380 -0.286 RESID 59 (G): 22.097 ----- 3.127 1.298 ----- -0.045 RESID 60 (E): -3.582 -0.202 0.017 0.440 -0.508 -0.172 RESID 61 (V): 1.340 -0.014 0.240 0.497 1.594 -0.135 RESID 62 (S): 4.721 0.521 2.256 0.512 1.511 2.632 RESID 63 (N): 0.364 -0.174 -2.265 2.205 0.071 2.605 RESID 64 (F): -8.329 0.498 -2.560 -3.973 3.465 -2.095 RESID 65 (D): ----- 0.195 -1.129 -1.587 0.701 ----- RESID 66 (D): 0.929 0.087 -0.550 -0.160 2.883 -0.310 RESID 67 (V): 6.760 -0.482 -1.637 -2.228 -1.310 1.153 RESID 68 (E): 2.637 0.108 1.432 -2.438 -1.540 -0.845 RESID 69 (E): 0.694 -0.188 0.481 0.123 0.107 -0.208 RESID 70 (L): -0.831 -0.987 -1.436 -0.723 -1.031 -0.959 RESID 71 (V): 3.655 -0.530 -0.886 2.126 0.848 -0.063 RESID 72 (K): -3.872 -0.135 0.267 0.676 0.845 0.091 RESID 73 (K): 1.754 0.227 -1.524 -2.430 -0.303 -0.167 RESID 74 (V): -1.741 -0.234 -0.067 -0.519 ----- 0.594 RESID 75 (V): -0.572 -0.270 -0.371 1.528 -1.885 0.276 RESID 76 (A): -2.569 0.184 2.053 0.243 -0.125 -0.341 RESID 77 (V): -3.843 0.381 0.352 -0.911 -0.497 0.495 RESID 78 (C): 0.256 0.114 1.256 0.561 -0.107 -0.598 RESID 79 (E): -0.117 -0.004 -0.147 -0.188 0.131 0.071 RESID 80 (E): -0.415 -0.530 -0.612 0.345 0.715 -0.120 RESID 81 (L): -1.347 0.356 0.675 -0.225 -0.355 0.268 RESID 82 (G): 20.870 ----- 0.681 1.679 ----- -0.107 RESID 83 (A): 4.045 0.068 0.394 -0.361 2.064 0.887 RESID 84 (E): -5.966 -0.391 -0.380 2.281 -2.079 0.238 RESID 85 (E): -4.503 -0.611 -0.744 -2.614 2.148 -0.499 RESID 86 (C): 2.411 -0.905 1.606 1.981 2.645 -0.348 RESID 87 (F): 4.932 -0.067 0.037 1.630 0.526 -0.661 RESID 88 (S): 0.704 0.222 -0.616 0.250 0.151 0.560 RESID 89 (C): 7.392 -0.333 -1.693 2.711 3.773 -0.304 RESID 90 (D): 1.673 -0.291 0.102 -0.218 -0.927 -0.693 RESID 91 (F): -1.092 0.123 0.482 -0.383 -0.651 0.532 DATA CS_STAT_INFO N RMS: 6.176 ppm Count: 72 Average Difference: -1.359 +/- 6.066 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 77 Average Difference: 0.040 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.162 ppm Count: 73 Average Difference: -0.084 +/- 1.167 ppm DATA CS_STAT_INFO CA RMS: 1.592 ppm Count: 73 Average Difference: -0.236 +/- 1.585 ppm DATA CS_STAT_INFO CB RMS: 2.510 ppm Count: 67 Average Difference: 0.062 +/- 2.528 ppm DATA CS_STAT_INFO HN RMS: 0.744 ppm Count: 72 Average Difference: -0.097 +/- 0.743 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 17 (E): C 178.498 178.498 177.431 1.067 RESID 18 (A): N 117.689 117.689 123.565 -5.876 RESID 18 (A): CA 55.374 55.374 55.818 -0.444 RESID 18 (A): CB 18.425 18.425 18.353 0.072 RESID 18 (A): H 8.085 8.085 8.630 -0.545 RESID 19 (V): C 177.450 177.450 177.189 0.261 RESID 19 (V): CA 66.812 66.812 65.636 1.176 RESID 19 (V): CB 31.269 31.269 30.718 0.551 RESID 20 (Y): N 116.865 116.865 118.967 -2.102 RESID 20 (Y): HA 4.125 4.125 4.254 -0.129 RESID 20 (Y): C 179.914 179.914 178.708 1.206 RESID 20 (Y): CA 62.330 62.330 60.010 2.320 RESID 20 (Y): CB 37.182 37.182 37.350 -0.168 RESID 20 (Y): H 8.138 8.138 8.314 -0.176 RESID 21 (I): N 122.973 122.973 120.620 2.353 RESID 21 (I): HA 3.658 3.658 3.747 -0.089 RESID 21 (I): C 176.306 176.306 177.911 -1.605 RESID 21 (I): CA 66.099 66.099 63.103 2.996 RESID 21 (I): CB 37.886 37.886 37.136 0.750 RESID 21 (I): H 8.112 8.112 8.306 -0.194 RESID 22 (A): N 122.302 122.302 122.686 -0.384 RESID 22 (A): HA 3.847 3.847 4.156 -0.309 RESID 22 (A): C 179.987 179.987 179.698 0.289 RESID 22 (A): CA 55.184 55.184 55.392 -0.207 RESID 22 (A): CB 18.934 18.934 18.666 0.268 RESID 22 (A): H 7.839 7.839 8.184 -0.345 RESID 23 (I): N 119.408 119.408 114.398 5.010 RESID 23 (I): HA 4.370 4.370 4.001 0.369 RESID 23 (I): C 180.184 180.184 177.513 2.671 RESID 23 (I): CA 63.705 63.705 63.737 -0.032 RESID 23 (I): CB 38.342 38.342 38.188 0.154 RESID 23 (I): H 8.328 8.328 8.073 0.255 RESID 24 (E): N 125.684 125.684 121.366 4.318 RESID 24 (E): HA 3.888 3.888 4.071 -0.183 RESID 24 (E): C 178.861 178.861 178.157 0.704 RESID 24 (E): CA 52.588 52.588 58.374 -5.786 RESID 24 (E): CB 29.086 29.086 29.497 -0.411 RESID 24 (E): H 8.344 8.344 8.088 0.256 RESID 25 (A): N 117.589 117.589 120.249 -2.660 RESID 25 (A): HA 4.192 4.192 4.222 -0.030 RESID 25 (A): C 177.866 177.866 177.878 -0.012 RESID 25 (A): CA 52.460 52.460 53.134 -0.674 RESID 25 (A): CB 19.331 19.331 19.277 0.054 RESID 25 (A): H 8.228 8.228 7.761 0.467 RESID 26 (G): N 129.923 129.923 104.898 25.025 RESID 26 (G): C 173.535 173.535 174.690 -1.155 RESID 26 (G): CA 44.787 44.787 44.587 0.200 RESID 26 (G): H 8.189 8.189 7.430 0.759 RESID 27 (T): N 119.446 119.446 116.598 2.848 RESID 27 (T): HA 4.445 4.445 4.312 0.133 RESID 27 (T): C 176.521 176.521 174.181 2.340 RESID 27 (T): CA 66.568 66.568 66.383 0.185 RESID 27 (T): CB 51.731 51.731 70.052 -18.321 RESID 27 (T): H 7.919 7.919 8.433 -0.514 RESID 28 (L): N 119.632 119.632 116.063 3.569 RESID 28 (L): HA 5.013 5.013 4.543 0.470 RESID 28 (L): C 173.798 173.798 173.793 0.005 RESID 28 (L): CA 52.000 52.000 53.393 -1.393 RESID 28 (L): CB 46.821 46.821 44.410 2.411 RESID 28 (L): H 7.026 7.026 7.206 -0.180 RESID 29 (A): N 121.053 121.053 120.562 0.491 RESID 29 (A): HA 4.392 4.392 4.626 -0.234 RESID 29 (A): C 173.471 173.471 174.804 -1.333 RESID 29 (A): CA 50.683 50.683 50.205 0.478 RESID 29 (A): CB 22.970 22.970 21.228 1.742 RESID 29 (A): H 8.856 8.856 8.038 0.818 RESID 30 (E): N 119.234 119.234 118.584 0.650 RESID 30 (E): HA 4.799 4.799 4.402 0.397 RESID 30 (E): C 176.292 176.292 174.803 1.489 RESID 30 (E): CA 53.461 53.461 53.905 -0.444 RESID 30 (E): CB 33.135 33.135 31.691 1.444 RESID 30 (E): H 8.244 8.244 8.033 0.211 RESID 31 (C): N 129.774 129.774 122.395 7.379 RESID 31 (C): HA 4.312 4.312 4.330 -0.018 RESID 31 (C): C 175.519 175.519 176.469 -0.950 RESID 31 (C): CA 61.544 61.544 60.103 1.441 RESID 31 (C): CB 28.588 28.588 26.713 1.875 RESID 31 (C): H 8.586 8.586 8.588 -0.002 RESID 32 (E): N 126.867 126.867 127.853 -0.986 RESID 32 (E): HA 4.089 4.089 4.062 0.027 RESID 32 (E): C 177.061 177.061 175.753 1.308 RESID 32 (E): CA 58.728 58.728 58.453 0.275 RESID 32 (E): CB 30.433 30.433 28.883 1.550 RESID 32 (E): H 8.756 8.756 9.034 -0.278 RESID 33 (V): N 122.528 122.528 115.442 7.086 RESID 33 (V): HA 3.818 3.818 4.213 -0.395 RESID 33 (V): C 176.434 176.434 175.832 0.602 RESID 33 (V): CA 64.132 64.132 62.606 1.526 RESID 33 (V): CB 33.744 33.744 32.552 1.192 RESID 33 (V): H 8.935 8.935 7.639 1.296 RESID 34 (H): N 126.015 126.015 120.858 5.157 RESID 34 (H): HA 4.575 4.575 4.708 -0.133 RESID 34 (H): C 173.077 173.077 173.958 -0.881 RESID 34 (H): CA 56.635 56.635 53.907 2.728 RESID 34 (H): CB 28.789 28.789 28.729 0.060 RESID 34 (H): H 8.834 8.834 7.547 1.287 RESID 35 (E): N 122.059 122.059 125.553 -3.494 RESID 35 (E): HA 4.097 4.097 4.096 0.001 RESID 35 (E): C 178.839 178.839 177.342 1.497 RESID 35 (E): CA 58.068 58.068 58.005 0.063 RESID 35 (E): CB 29.733 29.733 29.720 0.013 RESID 35 (E): H 7.643 7.643 8.621 -0.978 RESID 36 (G): N 114.969 114.969 115.297 -0.328 RESID 36 (G): C 173.165 173.165 174.581 -1.416 RESID 36 (G): CA 44.986 44.986 45.063 -0.077 RESID 36 (G): H 10.615 10.615 8.922 1.693 RESID 37 (T): N 116.476 116.476 120.352 -3.876 RESID 37 (T): HA 4.466 4.466 4.627 -0.161 RESID 37 (T): C 172.121 172.121 172.978 -0.857 RESID 37 (T): CA 62.490 62.490 63.242 -0.752 RESID 37 (T): CB 68.752 68.752 69.382 -0.630 RESID 37 (T): H 7.669 7.669 7.873 -0.204 RESID 38 (Y): N 124.951 124.951 124.587 0.364 RESID 38 (Y): HA 5.635 5.635 5.165 0.470 RESID 38 (Y): C 174.538 174.538 173.900 0.638 RESID 38 (Y): CA 56.001 56.001 56.676 -0.675 RESID 38 (Y): CB 42.611 42.611 43.066 -0.455 RESID 38 (Y): H 8.622 8.622 8.703 -0.081 RESID 39 (F): N 115.194 115.194 117.454 -2.260 RESID 39 (F): HA 5.084 5.084 4.932 0.152 RESID 39 (F): C 173.379 173.379 172.859 0.520 RESID 39 (F): CA 55.938 55.938 56.851 -0.913 RESID 39 (F): CB 39.220 39.220 41.526 -2.306 RESID 39 (F): H 8.483 8.483 8.709 -0.226 RESID 40 (S): N 114.429 114.429 119.618 -5.189 RESID 40 (S): HA 4.341 4.341 4.544 -0.203 RESID 40 (S): C 173.355 173.355 174.523 -1.168 RESID 40 (S): CA 60.726 60.726 56.540 4.186 RESID 40 (S): CB 63.544 63.544 64.907 -1.363 RESID 40 (S): H 9.519 9.519 8.370 1.149 RESID 41 (D): N 125.551 125.551 124.083 1.468 RESID 41 (D): HA 4.913 4.913 4.585 0.328 RESID 41 (D): C 176.230 176.230 176.098 0.132 RESID 41 (D): CA 53.739 53.739 55.503 -1.764 RESID 41 (D): CB 39.725 39.725 41.159 -1.434 RESID 41 (D): H 8.431 8.431 8.676 -0.245 RESID 42 (S): N 114.674 114.674 120.959 -6.285 RESID 42 (S): HA 4.370 4.370 4.349 0.021 RESID 42 (S): C 177.229 177.229 175.822 1.407 RESID 42 (S): CA 59.770 59.770 59.872 -0.102 RESID 42 (S): CB 62.951 62.951 63.656 -0.705 RESID 42 (S): H 9.001 9.001 8.546 0.455 RESID 43 (G): N 130.573 130.573 116.046 14.527 RESID 43 (G): C 172.823 172.823 173.843 -1.020 RESID 43 (G): CA 45.829 45.829 44.891 0.938 RESID 43 (G): H 8.261 8.261 8.793 -0.532 RESID 44 (D): N 120.029 120.029 121.516 -1.487 RESID 44 (D): HA 4.741 4.741 4.921 -0.180 RESID 44 (D): C 176.327 176.327 175.868 0.459 RESID 44 (D): CA 53.309 53.309 53.556 -0.247 RESID 44 (D): CB 40.067 40.067 41.645 -1.579 RESID 44 (D): H 8.583 8.583 7.840 0.743 RESID 45 (I): N 129.584 129.584 122.463 7.121 RESID 45 (I): HA 3.691 3.691 3.907 -0.216 RESID 45 (I): C 177.352 177.352 177.509 -0.157 RESID 45 (I): CA 64.967 64.967 63.012 1.955 RESID 45 (I): CB 37.813 37.813 38.311 -0.498 RESID 45 (I): H 8.589 8.589 8.378 0.211 RESID 46 (S): N 117.808 117.808 116.321 1.487 RESID 46 (S): HA 4.338 4.338 4.171 0.167 RESID 46 (S): C 177.116 177.116 176.258 0.858 RESID 46 (S): CA 61.744 61.744 61.303 0.441 RESID 46 (S): CB 62.502 62.502 62.782 -0.280 RESID 46 (S): H 8.275 8.275 8.212 0.063 RESID 47 (E): N 121.839 121.839 121.583 0.256 RESID 47 (E): HA 4.042 4.042 4.026 0.016 RESID 47 (E): C 178.981 178.981 178.355 0.626 RESID 47 (E): CA 59.418 59.418 59.359 0.059 RESID 47 (E): CB 29.258 29.258 29.576 -0.318 RESID 47 (E): H 7.372 7.372 8.100 -0.728 RESID 48 (A): N 122.935 122.935 121.262 1.673 RESID 48 (A): HA 3.861 3.861 4.084 -0.223 RESID 48 (A): C 178.641 178.641 179.913 -1.272 RESID 48 (A): CA 55.325 55.325 55.350 -0.025 RESID 48 (A): CB 17.392 17.392 18.186 -0.794 RESID 48 (A): H 6.925 6.925 7.554 -0.629 RESID 49 (E): N 118.249 118.249 119.472 -1.223 RESID 49 (E): HA 3.613 3.613 4.010 -0.397 RESID 49 (E): C 177.879 177.879 179.412 -1.533 RESID 49 (E): CA 60.322 60.322 59.160 1.161 RESID 49 (E): CB 28.868 28.868 28.900 -0.032 RESID 49 (E): H 8.288 8.288 7.667 0.621 RESID 50 (E): N 117.450 117.450 120.401 -2.951 RESID 50 (E): HA 3.922 3.922 4.060 -0.138 RESID 50 (E): C 179.532 179.532 179.225 0.307 RESID 50 (E): CA 59.753 59.753 58.935 0.818 RESID 50 (E): CB 29.028 29.028 29.730 -0.702 RESID 50 (E): H 8.108 8.108 7.957 0.151 RESID 51 (L): N 120.169 120.169 121.160 -0.991 RESID 51 (L): HA 4.307 4.307 4.073 0.234 RESID 51 (L): C 178.285 178.285 178.194 0.091 RESID 51 (L): CA 57.438 57.438 58.001 -0.563 RESID 51 (L): CB 40.766 40.766 41.935 -1.169 RESID 51 (L): H 7.835 7.835 8.515 -0.680 RESID 52 (A): N 121.167 121.167 120.797 0.370 RESID 52 (A): HA 3.795 3.795 4.140 -0.345 RESID 52 (A): C 178.611 178.611 179.768 -1.157 RESID 52 (A): CA 55.647 55.647 54.755 0.892 RESID 52 (A): CB 18.176 18.176 18.394 -0.218 RESID 52 (A): H 8.286 8.286 8.516 -0.230 RESID 53 (R): N 115.092 115.092 119.777 -4.685 RESID 53 (R): HA 3.727 3.727 4.009 -0.282 RESID 53 (R): C 179.136 179.136 178.475 0.661 RESID 53 (R): CA 60.608 60.608 59.219 1.389 RESID 53 (R): CB 29.520 29.520 30.078 -0.558 RESID 53 (R): H 7.957 7.957 8.252 -0.295 RESID 54 (E): N 122.263 122.263 119.617 2.646 RESID 54 (E): HA 4.064 4.064 4.194 -0.130 RESID 54 (E): C 179.159 179.159 178.676 0.483 RESID 54 (E): CA 59.418 59.418 59.289 0.129 RESID 54 (E): CB 29.888 29.888 29.273 0.615 RESID 54 (E): H 8.089 8.089 8.512 -0.423 RESID 55 (K): N 118.511 118.511 119.436 -0.925 RESID 55 (K): HA 3.810 3.810 4.053 -0.243 RESID 55 (K): C 179.078 179.078 178.223 0.855 RESID 55 (K): CA 59.810 59.810 59.439 0.371 RESID 55 (K): CB 32.743 32.743 32.451 0.292 RESID 55 (K): H 9.118 9.118 8.276 0.842 RESID 56 (F): N 119.918 119.918 117.675 2.243 RESID 56 (F): HA 3.862 3.862 4.352 -0.490 RESID 56 (F): H 8.456 8.456 8.456 -0.000 RESID 57 (E): N 121.819 121.819 121.203 0.616 RESID 57 (E): HA 4.128 4.128 4.249 -0.121 RESID 57 (E): C 177.889 177.889 178.712 -0.823 RESID 57 (E): CA 59.238 59.238 59.424 -0.186 RESID 57 (E): CB 29.483 29.483 29.360 0.123 RESID 57 (E): H 8.153 8.153 8.227 -0.074 RESID 58 (K): N 115.784 115.784 116.850 -1.066 RESID 58 (K): HA 4.267 4.267 4.285 -0.018 RESID 58 (K): C 176.710 176.710 176.457 0.253 RESID 58 (K): CA 56.742 56.742 55.650 1.092 RESID 58 (K): CB 33.027 33.027 32.340 0.687 RESID 58 (K): H 7.684 7.684 8.032 -0.348 RESID 59 (G): N 130.075 130.075 109.384 20.691 RESID 59 (G): C 175.969 175.969 173.322 2.647 RESID 59 (G): CA 46.330 46.330 45.109 1.221 RESID 59 (G): H 7.644 7.644 7.836 -0.192 RESID 60 (E): N 117.714 117.714 122.775 -5.061 RESID 60 (E): HA 4.339 4.339 2.658 1.681 RESID 60 (E): C 175.359 175.359 175.529 -0.170 RESID 60 (E): CA 55.533 55.533 55.861 -0.328 RESID 60 (E): CB 30.356 30.356 29.828 0.528 RESID 60 (E): H 8.008 8.008 8.103 -0.095 RESID 61 (V): N 120.144 120.144 114.494 5.650 RESID 61 (V): HA 4.522 4.522 4.044 0.478 RESID 61 (V): C 176.175 176.175 175.330 0.845 RESID 61 (V): CA 61.267 61.267 63.145 -1.878 RESID 61 (V): CB 33.686 33.686 32.126 1.560 RESID 61 (V): H 7.745 7.745 7.768 -0.023 RESID 62 (S): N 126.283 126.283 115.912 10.371 RESID 62 (S): HA 4.644 4.644 4.356 0.288 RESID 62 (S): C 176.781 176.781 173.867 2.914 RESID 62 (S): CA 60.796 60.796 59.268 1.528 RESID 62 (S): CB 65.061 65.061 61.740 3.321 RESID 62 (S): H 11.396 11.396 8.711 2.685 RESID 63 (N): N 118.526 118.526 117.690 0.836 RESID 63 (N): HA 4.732 4.732 4.709 0.023 RESID 63 (N): C 172.632 172.632 176.037 -3.405 RESID 63 (N): CA 54.586 54.586 53.530 1.056 RESID 63 (N): CB 39.772 39.772 38.674 1.098 RESID 63 (N): H 10.333 10.333 8.139 2.194 RESID 64 (F): N 112.992 112.992 119.860 -6.868 RESID 64 (F): HA 4.866 4.866 4.706 0.160 RESID 64 (F): C 174.310 174.310 175.960 -1.650 RESID 64 (F): CA 56.626 56.626 60.018 -3.392 RESID 64 (F): CB 42.883 42.883 39.576 3.307 RESID 64 (F): H 6.971 6.971 8.321 -1.350 RESID 65 (D): HA 4.888 4.888 4.549 0.339 RESID 65 (D): C 175.049 175.049 174.795 0.254 RESID 65 (D): CA 53.647 53.647 55.266 -1.619 RESID 65 (D): CB 41.367 41.367 39.904 1.463 RESID 66 (D): N 119.568 119.568 118.993 0.575 RESID 66 (D): HA 4.861 4.861 4.770 0.091 RESID 66 (D): C 175.858 175.858 175.618 0.240 RESID 66 (D): CA 52.663 52.663 53.632 -0.969 RESID 66 (D): CB 44.261 44.261 41.955 2.306 RESID 66 (D): H 7.413 7.413 7.923 -0.510 RESID 67 (V): N 127.826 127.826 126.764 1.062 RESID 67 (V): HA 2.982 2.982 3.328 -0.346 RESID 67 (V): C 175.173 175.173 176.598 -1.425 RESID 67 (V): CA 64.211 64.211 65.743 -1.532 RESID 67 (V): CB 30.848 30.848 32.267 -1.419 RESID 67 (V): H 8.298 8.298 8.395 -0.097 RESID 68 (E): N 120.580 120.580 119.106 1.474 RESID 68 (E): HA 4.049 4.049 3.784 0.265 RESID 68 (E): C 180.052 180.052 178.532 1.520 RESID 68 (E): CA 57.858 57.858 60.081 -2.223 RESID 68 (E): CB 27.404 27.404 29.287 -1.883 RESID 68 (E): H 7.909 7.909 8.414 -0.505 RESID 69 (E): N 121.347 121.347 119.712 1.635 RESID 69 (E): HA 3.932 3.932 4.003 -0.071 RESID 69 (E): C 179.095 179.095 178.868 0.227 RESID 69 (E): CA 58.987 58.987 58.563 0.424 RESID 69 (E): CB 29.520 29.520 29.285 0.235 RESID 69 (E): H 7.669 7.669 8.124 -0.455 RESID 70 (L): N 120.330 120.330 120.468 -0.138 RESID 70 (L): HA 2.945 2.945 3.579 -0.634 RESID 70 (L): C 177.014 177.014 178.770 -1.756 RESID 70 (L): CA 57.479 57.479 57.959 -0.480 RESID 70 (L): CB 40.244 40.244 41.065 -0.820 RESID 70 (L): H 7.184 7.184 8.006 -0.822 RESID 71 (V): N 118.625 118.625 115.691 2.934 RESID 71 (V): HA 3.070 3.070 3.533 -0.463 RESID 71 (V): C 177.049 177.049 177.901 -0.852 RESID 71 (V): CA 67.888 67.888 65.841 2.047 RESID 71 (V): CB 31.395 31.395 30.697 0.698 RESID 71 (V): H 8.262 8.262 8.377 -0.115 RESID 72 (K): N 116.770 116.770 120.158 -3.388 RESID 72 (K): HA 3.837 3.837 3.922 -0.085 RESID 72 (K): C 179.439 179.439 178.927 0.512 RESID 72 (K): CA 59.954 59.954 59.095 0.859 RESID 72 (K): CB 32.619 32.619 31.854 0.765 RESID 72 (K): H 7.791 7.791 8.017 -0.226 RESID 73 (K): N 121.221 121.221 119.542 1.679 RESID 73 (K): HA 4.216 4.216 4.073 0.143 RESID 73 (K): C 177.539 177.539 178.991 -1.452 RESID 73 (K): CA 57.324 57.324 59.072 -1.748 RESID 73 (K): CB 31.906 31.906 32.193 -0.287 RESID 73 (K): H 7.796 7.796 7.609 0.187 RESID 74 (V): N 119.691 119.691 121.081 -1.390 RESID 74 (V): HA 3.415 3.415 3.677 -0.262 RESID 74 (V): C 177.638 177.638 177.960 -0.322 RESID 74 (V): CA 66.863 66.863 66.898 -0.035 RESID 74 (V): H 8.445 8.445 7.891 0.554 RESID 75 (V): N 120.095 120.095 120.104 -0.009 RESID 75 (V): HA 3.352 3.352 3.758 -0.406 RESID 75 (V): C 177.621 177.621 176.861 0.760 RESID 75 (V): CA 67.759 67.759 65.216 2.542 RESID 75 (V): CB 29.156 29.156 31.573 -2.417 RESID 75 (V): H 8.521 8.521 8.369 0.152 RESID 76 (A): N 120.276 120.276 122.637 -2.361 RESID 76 (A): HA 4.191 4.191 3.978 0.213 RESID 76 (A): C 181.968 181.968 179.407 2.561 RESID 76 (A): CA 55.481 55.481 55.495 -0.014 RESID 76 (A): CB 18.395 18.395 18.222 0.173 RESID 76 (A): H 7.839 7.839 7.981 -0.142 RESID 77 (V): N 114.746 114.746 118.551 -3.805 RESID 77 (V): HA 4.018 4.018 3.777 0.241 RESID 77 (V): C 178.133 178.133 177.842 0.291 RESID 77 (V): CA 65.530 65.530 65.057 0.473 RESID 77 (V): CB 30.943 30.943 30.717 0.226 RESID 77 (V): H 8.662 8.662 8.373 0.289 RESID 78 (C): N 119.096 119.096 119.347 -0.251 RESID 78 (C): HA 3.991 3.991 3.941 0.050 RESID 78 (C): C 177.621 177.621 176.811 0.810 RESID 78 (C): CA 64.776 64.776 63.425 1.351 RESID 78 (C): CB 27.340 27.340 27.018 0.322 RESID 78 (C): H 7.740 7.740 8.456 -0.716 RESID 79 (E): N 118.797 118.797 118.209 0.588 RESID 79 (E): HA 4.036 4.036 4.139 -0.103 RESID 79 (E): C 179.135 179.135 179.582 -0.447 RESID 79 (E): CA 58.900 58.900 59.319 -0.419 RESID 79 (E): CB 29.710 29.710 29.185 0.525 RESID 79 (E): H 8.106 8.106 8.430 -0.324 RESID 80 (E): N 119.483 119.483 119.542 -0.059 RESID 80 (E): HA 3.621 3.621 4.196 -0.575 RESID 80 (E): C 177.433 177.433 178.089 -0.656 RESID 80 (E): CA 58.711 58.711 58.076 0.635 RESID 80 (E): CB 30.658 30.658 29.515 1.143 RESID 80 (E): H 8.167 8.167 8.155 0.012 RESID 81 (L): N 117.475 117.475 119.403 -1.928 RESID 81 (L): HA 4.652 4.652 4.262 0.390 RESID 81 (L): C 177.355 177.355 176.409 0.946 RESID 81 (L): CA 54.409 54.409 54.118 0.291 RESID 81 (L): CB 41.453 41.453 42.095 -0.642 RESID 81 (L): H 8.145 8.145 7.800 0.345 RESID 82 (G): N 127.998 127.998 107.376 20.622 RESID 82 (G): C 175.024 175.024 174.292 0.732 RESID 82 (G): CA 47.639 47.639 45.845 1.794 RESID 82 (G): H 7.218 7.218 7.338 -0.120 RESID 83 (A): N 126.068 126.068 122.205 3.863 RESID 83 (A): HA 4.501 4.501 4.514 -0.013 RESID 83 (A): C 177.567 177.567 177.087 0.480 RESID 83 (A): CA 52.104 52.104 52.050 0.054 RESID 83 (A): CB 20.574 20.574 18.922 1.651 RESID 83 (A): H 8.202 8.202 7.334 0.868 RESID 84 (E): N 118.661 118.661 125.325 -6.664 RESID 84 (E): HA 4.252 4.252 4.635 -0.383 RESID 84 (E): C 175.915 175.915 176.851 -0.936 RESID 84 (E): CA 58.671 58.671 56.165 2.506 RESID 84 (E): CB 30.666 30.666 32.627 -1.961 RESID 84 (E): H 9.004 9.004 8.594 0.410 RESID 85 (E): N 111.162 111.162 117.081 -5.919 RESID 85 (E): HA 3.881 3.881 4.493 -0.612 RESID 85 (E): C 173.815 173.815 174.536 -0.721 RESID 85 (E): CA 53.657 53.657 56.212 -2.555 RESID 85 (E): CB 32.364 32.364 32.194 0.170 RESID 85 (E): H 7.318 7.318 8.206 -0.888 RESID 86 (C): N 122.106 122.106 123.077 -0.971 RESID 86 (C): HA 4.078 4.078 4.605 -0.527 RESID 86 (C): C 177.088 177.088 176.541 0.547 RESID 86 (C): CA 59.470 59.470 58.036 1.434 RESID 86 (C): CB 29.441 29.441 24.410 5.031 RESID 86 (C): H 8.035 8.035 8.781 -0.746 RESID 87 (F): N 129.406 129.406 127.040 2.366 RESID 87 (F): HA 4.492 4.492 4.172 0.320 RESID 87 (F): C 176.921 176.921 176.993 -0.072 RESID 87 (F): CA 59.597 59.597 60.402 -0.805 RESID 87 (F): CB 38.939 38.939 37.703 1.236 RESID 87 (F): H 8.292 8.292 8.339 -0.047 RESID 88 (S): N 118.356 118.356 116.459 1.897 RESID 88 (S): HA 4.131 4.131 4.094 0.037 RESID 88 (S): C 174.940 174.940 176.934 -1.994 RESID 88 (S): CA 60.832 60.832 61.616 -0.784 RESID 88 (S): CB 62.143 62.143 62.267 -0.124 RESID 88 (S): H 8.436 8.436 6.808 1.628 RESID 89 (C): N 125.476 125.476 117.866 7.610 RESID 89 (C): HA 4.113 4.113 4.272 -0.159 RESID 89 (C): C 174.660 174.660 175.728 -1.068 RESID 89 (C): CA 63.763 63.763 61.198 2.565 RESID 89 (C): CB 30.435 30.435 26.293 4.142 RESID 89 (C): H 7.699 7.699 7.799 -0.100 RESID 90 (D): N 119.756 119.756 117.392 2.364 RESID 90 (D): HA 4.517 4.517 4.725 -0.208 RESID 90 (D): C 175.429 175.429 175.724 -0.295 RESID 90 (D): CA 54.042 54.042 54.597 -0.555 RESID 90 (D): CB 42.007 42.007 41.543 0.464 RESID 90 (D): H 7.569 7.569 8.159 -0.590 RESID 91 (F): N 120.531 120.531 121.321 -0.790 RESID 91 (F): HA 4.629 4.629 4.496 0.133 RESID 91 (F): C 174.893 174.893 174.564 0.329 RESID 91 (F): CA 57.260 57.260 57.416 -0.156 RESID 91 (F): CB 39.545 39.545 40.634 -1.089 RESID 91 (F): H 7.910 7.910 7.808 0.102 N HA C CA CB H RESID 18 (A): -5.876 ----- ----- -0.444 0.072 -0.545 RESID 19 (V): ----- ----- 0.261 1.176 0.551 ----- RESID 20 (Y): -2.102 -0.129 1.206 2.320 -0.168 -0.176 RESID 21 (I): 2.353 -0.089 -1.605 2.996 0.750 -0.194 RESID 22 (A): -0.384 -0.309 0.289 -0.207 0.268 -0.345 RESID 23 (I): 5.010 0.369 2.671 -0.032 0.154 0.255 RESID 24 (E): 4.318 -0.183 0.704 -5.786 -0.411 0.256 RESID 25 (A): -2.660 -0.030 -0.012 -0.674 0.054 0.467 RESID 26 (G): 25.025 ----- -1.155 0.200 ----- 0.759 RESID 27 (T): 2.848 0.133 2.340 0.185 -18.321 -0.514 RESID 28 (L): 3.569 0.470 0.005 -1.393 2.411 -0.180 RESID 29 (A): 0.491 -0.234 -1.333 0.478 1.742 0.818 RESID 30 (E): 0.650 0.397 1.489 -0.444 1.444 0.211 RESID 31 (C): 7.379 -0.018 -0.950 1.441 1.875 -0.002 RESID 32 (E): -0.986 0.027 1.308 0.275 1.550 -0.278 RESID 33 (V): 7.086 -0.395 0.602 1.526 1.192 1.296 RESID 34 (H): 5.157 -0.133 -0.881 2.728 0.060 1.287 RESID 35 (E): -3.494 0.001 1.497 0.063 0.013 -0.978 RESID 36 (G): -0.328 ----- -1.416 -0.077 ----- 1.693 RESID 37 (T): -3.876 -0.161 -0.857 -0.752 -0.630 -0.204 RESID 38 (Y): 0.364 0.470 0.638 -0.675 -0.455 -0.081 RESID 39 (F): -2.260 0.152 0.520 -0.913 -2.306 -0.226 RESID 40 (S): -5.189 -0.203 -1.168 4.186 -1.363 1.149 RESID 41 (D): 1.468 0.328 0.132 -1.764 -1.434 -0.245 RESID 42 (S): -6.285 0.021 1.407 -0.102 -0.705 0.455 RESID 43 (G): 14.527 ----- -1.020 0.938 ----- -0.532 RESID 44 (D): -1.487 -0.180 0.459 -0.247 -1.579 0.743 RESID 45 (I): 7.121 -0.216 -0.157 1.955 -0.498 0.211 RESID 46 (S): 1.487 0.167 0.858 0.441 -0.280 0.063 RESID 47 (E): 0.256 0.016 0.626 0.059 -0.318 -0.728 RESID 48 (A): 1.673 -0.223 -1.272 -0.025 -0.794 -0.629 RESID 49 (E): -1.223 -0.397 -1.533 1.161 -0.032 0.621 RESID 50 (E): -2.951 -0.138 0.307 0.818 -0.702 0.151 RESID 51 (L): -0.991 0.234 0.091 -0.563 -1.169 -0.680 RESID 52 (A): 0.370 -0.345 -1.157 0.892 -0.218 -0.230 RESID 53 (R): -4.685 -0.282 0.661 1.389 -0.558 -0.295 RESID 54 (E): 2.646 -0.130 0.483 0.129 0.615 -0.423 RESID 55 (K): -0.925 -0.243 0.855 0.371 0.292 0.842 RESID 56 (F): 2.243 -0.490 ----- ----- ----- -0.000 RESID 57 (E): 0.616 -0.121 -0.823 -0.186 0.123 -0.074 RESID 58 (K): -1.066 -0.018 0.253 1.092 0.687 -0.348 RESID 59 (G): 20.691 ----- 2.647 1.221 ----- -0.192 RESID 60 (E): -5.061 1.681 -0.170 -0.328 0.528 -0.095 RESID 61 (V): 5.650 0.478 0.845 -1.878 1.560 -0.023 RESID 62 (S): 10.371 0.288 2.914 1.528 3.321 2.685 RESID 63 (N): 0.836 0.023 -3.405 1.056 1.098 2.194 RESID 64 (F): -6.868 0.160 -1.650 -3.392 3.307 -1.350 RESID 65 (D): ----- 0.339 0.254 -1.619 1.463 ----- RESID 66 (D): 0.575 0.091 0.240 -0.969 2.306 -0.510 RESID 67 (V): 1.062 -0.346 -1.425 -1.532 -1.419 -0.097 RESID 68 (E): 1.474 0.265 1.520 -2.223 -1.883 -0.505 RESID 69 (E): 1.635 -0.071 0.227 0.424 0.235 -0.455 RESID 70 (L): -0.138 -0.634 -1.756 -0.480 -0.820 -0.822 RESID 71 (V): 2.934 -0.463 -0.852 2.047 0.698 -0.115 RESID 72 (K): -3.388 -0.085 0.512 0.859 0.765 -0.226 RESID 73 (K): 1.679 0.143 -1.452 -1.748 -0.287 0.187 RESID 74 (V): -1.390 -0.262 -0.322 -0.035 ----- 0.554 RESID 75 (V): -0.009 -0.406 0.760 2.542 -2.417 0.152 RESID 76 (A): -2.361 0.213 2.561 -0.014 0.173 -0.142 RESID 77 (V): -3.805 0.241 0.291 0.473 0.226 0.289 RESID 78 (C): -0.251 0.050 0.810 1.351 0.322 -0.716 RESID 79 (E): 0.588 -0.103 -0.447 -0.419 0.525 -0.324 RESID 80 (E): -0.059 -0.575 -0.656 0.635 1.143 0.012 RESID 81 (L): -1.928 0.390 0.946 0.291 -0.642 0.345 RESID 82 (G): 20.622 ----- 0.732 1.794 ----- -0.120 RESID 83 (A): 3.863 -0.013 0.480 0.054 1.651 0.868 RESID 84 (E): -6.664 -0.383 -0.936 2.506 -1.961 0.410 RESID 85 (E): -5.919 -0.612 -0.721 -2.555 0.170 -0.888 RESID 86 (C): -0.971 -0.527 0.547 1.434 5.031 -0.746 RESID 87 (F): 2.366 0.320 -0.072 -0.805 1.236 -0.047 RESID 88 (S): 1.897 0.037 -1.994 -0.784 -0.124 1.628 RESID 89 (C): 7.610 -0.159 -1.068 2.565 4.142 -0.100 RESID 90 (D): 2.364 -0.208 -0.295 -0.555 0.464 -0.590 RESID 91 (F): -0.790 0.133 0.329 -0.156 -1.089 0.102 DATA CS_STAT_INFO N RMS: 5.990 ppm Count: 72 Average Difference: -1.340 +/- 5.879 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 77 Average Difference: 0.004 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.199 ppm Count: 73 Average Difference: -0.066 +/- 1.206 ppm DATA CS_STAT_INFO CA RMS: 1.539 ppm Count: 73 Average Difference: -0.189 +/- 1.538 ppm DATA CS_STAT_INFO CB RMS: 2.657 ppm Count: 67 Average Difference: -0.024 +/- 2.677 ppm DATA CS_STAT_INFO HN RMS: 0.717 ppm Count: 72 Average Difference: -0.066 +/- 0.719 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 17 (E): C 178.498 178.498 176.378 2.120 RESID 18 (A): N 117.689 117.689 125.872 -8.183 RESID 18 (A): CA 55.374 55.374 55.787 -0.413 RESID 18 (A): CB 18.425 18.425 18.698 -0.274 RESID 18 (A): H 8.085 8.085 9.056 -0.971 RESID 19 (V): C 177.450 177.450 177.434 0.016 RESID 19 (V): CA 66.812 66.812 66.465 0.347 RESID 19 (V): CB 31.269 31.269 31.978 -0.709 RESID 20 (Y): N 116.865 116.865 116.975 -0.110 RESID 20 (Y): HA 4.125 4.125 4.254 -0.129 RESID 20 (Y): C 179.914 179.914 177.884 2.030 RESID 20 (Y): CA 62.330 62.330 59.869 2.461 RESID 20 (Y): CB 37.182 37.182 37.524 -0.342 RESID 20 (Y): H 8.138 8.138 8.129 0.009 RESID 21 (I): N 122.973 122.973 121.465 1.508 RESID 21 (I): HA 3.658 3.658 3.797 -0.139 RESID 21 (I): C 176.306 176.306 178.000 -1.694 RESID 21 (I): CA 66.099 66.099 62.878 3.221 RESID 21 (I): CB 37.886 37.886 37.220 0.666 RESID 21 (I): H 8.112 8.112 8.258 -0.146 RESID 22 (A): N 122.302 122.302 122.261 0.041 RESID 22 (A): HA 3.847 3.847 4.117 -0.270 RESID 22 (A): C 179.987 179.987 179.973 0.014 RESID 22 (A): CA 55.184 55.184 55.155 0.029 RESID 22 (A): CB 18.934 18.934 18.525 0.409 RESID 22 (A): H 7.839 7.839 8.023 -0.184 RESID 23 (I): N 119.408 119.408 115.412 3.996 RESID 23 (I): HA 4.370 4.370 3.917 0.453 RESID 23 (I): C 180.184 180.184 177.208 2.976 RESID 23 (I): CA 63.705 63.705 64.267 -0.562 RESID 23 (I): CB 38.342 38.342 38.291 0.051 RESID 23 (I): H 8.328 8.328 7.941 0.387 RESID 24 (E): N 125.684 125.684 121.650 4.034 RESID 24 (E): HA 3.888 3.888 4.051 -0.163 RESID 24 (E): C 178.861 178.861 178.236 0.625 RESID 24 (E): CA 52.588 52.588 58.247 -5.659 RESID 24 (E): CB 29.086 29.086 29.532 -0.446 RESID 24 (E): H 8.344 8.344 8.311 0.033 RESID 25 (A): N 117.589 117.589 120.277 -2.688 RESID 25 (A): HA 4.192 4.192 4.178 0.014 RESID 25 (A): C 177.866 177.866 177.734 0.132 RESID 25 (A): CA 52.460 52.460 53.014 -0.554 RESID 25 (A): CB 19.331 19.331 19.157 0.174 RESID 25 (A): H 8.228 8.228 7.958 0.270 RESID 26 (G): N 129.923 129.923 104.365 25.558 RESID 26 (G): C 173.535 173.535 174.899 -1.364 RESID 26 (G): CA 44.787 44.787 44.914 -0.127 RESID 26 (G): H 8.189 8.189 7.490 0.699 RESID 27 (T): N 119.446 119.446 116.308 3.138 RESID 27 (T): HA 4.445 4.445 4.562 -0.117 RESID 27 (T): C 176.521 176.521 173.901 2.620 RESID 27 (T): CA 66.568 66.568 63.729 2.839 RESID 27 (T): CB 51.731 51.731 69.982 -18.251 RESID 27 (T): H 7.919 7.919 8.542 -0.623 RESID 28 (L): N 119.632 119.632 116.816 2.816 RESID 28 (L): HA 5.013 5.013 4.619 0.394 RESID 28 (L): C 173.798 173.798 174.337 -0.539 RESID 28 (L): CA 52.000 52.000 53.395 -1.395 RESID 28 (L): CB 46.821 46.821 44.625 2.196 RESID 28 (L): H 7.026 7.026 7.265 -0.239 RESID 29 (A): N 121.053 121.053 119.981 1.072 RESID 29 (A): HA 4.392 4.392 4.549 -0.157 RESID 29 (A): C 173.471 173.471 173.681 -0.210 RESID 29 (A): CA 50.683 50.683 49.940 0.743 RESID 29 (A): CB 22.970 22.970 21.789 1.181 RESID 29 (A): H 8.856 8.856 8.074 0.782 RESID 30 (E): N 119.234 119.234 117.093 2.141 RESID 30 (E): HA 4.799 4.799 4.338 0.461 RESID 30 (E): C 176.292 176.292 174.849 1.443 RESID 30 (E): CA 53.461 53.461 54.723 -1.262 RESID 30 (E): CB 33.135 33.135 30.485 2.651 RESID 30 (E): H 8.244 8.244 8.052 0.192 RESID 31 (C): N 129.774 129.774 122.943 6.831 RESID 31 (C): HA 4.312 4.312 4.476 -0.164 RESID 31 (C): C 175.519 175.519 177.019 -1.500 RESID 31 (C): CA 61.544 61.544 60.441 1.103 RESID 31 (C): CB 28.588 28.588 27.504 1.084 RESID 31 (C): H 8.586 8.586 8.887 -0.301 RESID 32 (E): N 126.867 126.867 126.573 0.294 RESID 32 (E): HA 4.089 4.089 4.370 -0.281 RESID 32 (E): C 177.061 177.061 176.335 0.726 RESID 32 (E): CA 58.728 58.728 58.779 -0.051 RESID 32 (E): CB 30.433 30.433 29.514 0.919 RESID 32 (E): H 8.756 8.756 8.917 -0.161 RESID 33 (V): N 122.528 122.528 114.721 7.807 RESID 33 (V): HA 3.818 3.818 4.169 -0.351 RESID 33 (V): C 176.434 176.434 174.307 2.127 RESID 33 (V): CA 64.132 64.132 61.923 2.209 RESID 33 (V): CB 33.744 33.744 32.400 1.344 RESID 33 (V): H 8.935 8.935 7.922 1.013 RESID 34 (H): N 126.015 126.015 120.518 5.497 RESID 34 (H): HA 4.575 4.575 4.881 -0.306 RESID 34 (H): C 173.077 173.077 174.213 -1.136 RESID 34 (H): CA 56.635 56.635 53.642 2.993 RESID 34 (H): CB 28.789 28.789 28.912 -0.123 RESID 34 (H): H 8.834 8.834 7.749 1.085 RESID 35 (E): N 122.059 122.059 126.000 -3.941 RESID 35 (E): HA 4.097 4.097 4.284 -0.187 RESID 35 (E): C 178.839 178.839 177.474 1.365 RESID 35 (E): CA 58.068 58.068 57.523 0.545 RESID 35 (E): CB 29.733 29.733 29.901 -0.168 RESID 35 (E): H 7.643 7.643 8.896 -1.253 RESID 36 (G): N 114.969 114.969 113.472 1.497 RESID 36 (G): C 173.165 173.165 174.373 -1.208 RESID 36 (G): CA 44.986 44.986 44.976 0.010 RESID 36 (G): H 10.615 10.615 8.869 1.746 RESID 37 (T): N 116.476 116.476 118.861 -2.385 RESID 37 (T): HA 4.466 4.466 4.539 -0.073 RESID 37 (T): C 172.121 172.121 173.218 -1.097 RESID 37 (T): CA 62.490 62.490 63.103 -0.613 RESID 37 (T): CB 68.752 68.752 69.907 -1.155 RESID 37 (T): H 7.669 7.669 7.723 -0.054 RESID 38 (Y): N 124.951 124.951 124.064 0.887 RESID 38 (Y): HA 5.635 5.635 4.696 0.939 RESID 38 (Y): C 174.538 174.538 173.936 0.602 RESID 38 (Y): CA 56.001 56.001 57.600 -1.599 RESID 38 (Y): CB 42.611 42.611 43.471 -0.860 RESID 38 (Y): H 8.622 8.622 8.698 -0.076 RESID 39 (F): N 115.194 115.194 114.777 0.417 RESID 39 (F): HA 5.084 5.084 5.003 0.081 RESID 39 (F): C 173.379 173.379 172.767 0.612 RESID 39 (F): CA 55.938 55.938 57.957 -2.019 RESID 39 (F): CB 39.220 39.220 39.782 -0.562 RESID 39 (F): H 8.483 8.483 8.943 -0.460 RESID 40 (S): N 114.429 114.429 120.317 -5.888 RESID 40 (S): HA 4.341 4.341 4.540 -0.199 RESID 40 (S): C 173.355 173.355 174.131 -0.776 RESID 40 (S): CA 60.726 60.726 57.535 3.191 RESID 40 (S): CB 63.544 63.544 64.386 -0.842 RESID 40 (S): H 9.519 9.519 8.764 0.755 RESID 41 (D): N 125.551 125.551 124.676 0.875 RESID 41 (D): HA 4.913 4.913 4.530 0.383 RESID 41 (D): C 176.230 176.230 176.235 -0.005 RESID 41 (D): CA 53.739 53.739 55.246 -1.507 RESID 41 (D): CB 39.725 39.725 40.862 -1.137 RESID 41 (D): H 8.431 8.431 8.113 0.318 RESID 42 (S): N 114.674 114.674 119.981 -5.307 RESID 42 (S): HA 4.370 4.370 4.477 -0.107 RESID 42 (S): C 177.229 177.229 175.599 1.630 RESID 42 (S): CA 59.770 59.770 59.311 0.459 RESID 42 (S): CB 62.951 62.951 63.758 -0.807 RESID 42 (S): H 9.001 9.001 8.054 0.947 RESID 43 (G): N 130.573 130.573 113.532 17.041 RESID 43 (G): C 172.823 172.823 173.696 -0.873 RESID 43 (G): CA 45.829 45.829 44.900 0.929 RESID 43 (G): H 8.261 8.261 8.892 -0.631 RESID 44 (D): N 120.029 120.029 121.042 -1.013 RESID 44 (D): HA 4.741 4.741 4.947 -0.206 RESID 44 (D): C 176.327 176.327 175.921 0.406 RESID 44 (D): CA 53.309 53.309 53.541 -0.232 RESID 44 (D): CB 40.067 40.067 41.179 -1.112 RESID 44 (D): H 8.583 8.583 7.824 0.759 RESID 45 (I): N 129.584 129.584 119.197 10.387 RESID 45 (I): HA 3.691 3.691 4.041 -0.350 RESID 45 (I): C 177.352 177.352 177.106 0.246 RESID 45 (I): CA 64.967 64.967 63.175 1.792 RESID 45 (I): CB 37.813 37.813 38.613 -0.800 RESID 45 (I): H 8.589 8.589 7.935 0.654 RESID 46 (S): N 117.808 117.808 116.658 1.150 RESID 46 (S): HA 4.338 4.338 4.142 0.196 RESID 46 (S): C 177.116 177.116 176.460 0.656 RESID 46 (S): CA 61.744 61.744 60.825 0.919 RESID 46 (S): CB 62.502 62.502 62.555 -0.053 RESID 46 (S): H 8.275 8.275 8.011 0.265 RESID 47 (E): N 121.839 121.839 122.575 -0.736 RESID 47 (E): HA 4.042 4.042 3.987 0.055 RESID 47 (E): C 178.981 178.981 178.277 0.704 RESID 47 (E): CA 59.418 59.418 59.181 0.237 RESID 47 (E): CB 29.258 29.258 29.644 -0.386 RESID 47 (E): H 7.372 7.372 8.513 -1.141 RESID 48 (A): N 122.935 122.935 121.625 1.310 RESID 48 (A): HA 3.861 3.861 4.181 -0.320 RESID 48 (A): C 178.641 178.641 179.396 -0.755 RESID 48 (A): CA 55.325 55.325 55.170 0.155 RESID 48 (A): CB 17.392 17.392 18.593 -1.201 RESID 48 (A): H 6.925 6.925 7.636 -0.711 RESID 49 (E): N 118.249 118.249 120.435 -2.186 RESID 49 (E): HA 3.613 3.613 3.960 -0.347 RESID 49 (E): C 177.879 177.879 178.574 -0.695 RESID 49 (E): CA 60.322 60.322 59.224 1.098 RESID 49 (E): CB 28.868 28.868 28.941 -0.073 RESID 49 (E): H 8.288 8.288 7.725 0.563 RESID 50 (E): N 117.450 117.450 121.175 -3.725 RESID 50 (E): HA 3.922 3.922 4.062 -0.140 RESID 50 (E): C 179.532 179.532 178.877 0.655 RESID 50 (E): CA 59.753 59.753 59.006 0.747 RESID 50 (E): CB 29.028 29.028 29.882 -0.854 RESID 50 (E): H 8.108 8.108 8.003 0.105 RESID 51 (L): N 120.169 120.169 120.474 -0.305 RESID 51 (L): HA 4.307 4.307 4.095 0.212 RESID 51 (L): C 178.285 178.285 178.720 -0.435 RESID 51 (L): CA 57.438 57.438 58.129 -0.691 RESID 51 (L): CB 40.766 40.766 40.971 -0.205 RESID 51 (L): H 7.835 7.835 8.350 -0.515 RESID 52 (A): N 121.167 121.167 122.125 -0.958 RESID 52 (A): HA 3.795 3.795 4.061 -0.266 RESID 52 (A): C 178.611 178.611 179.437 -0.826 RESID 52 (A): CA 55.647 55.647 55.133 0.514 RESID 52 (A): CB 18.176 18.176 18.457 -0.281 RESID 52 (A): H 8.286 8.286 8.593 -0.307 RESID 53 (R): N 115.092 115.092 119.303 -4.211 RESID 53 (R): HA 3.727 3.727 3.950 -0.223 RESID 53 (R): C 179.136 179.136 178.218 0.918 RESID 53 (R): CA 60.608 60.608 59.263 1.345 RESID 53 (R): CB 29.520 29.520 29.684 -0.164 RESID 53 (R): H 7.957 7.957 8.186 -0.229 RESID 54 (E): N 122.263 122.263 120.848 1.415 RESID 54 (E): HA 4.064 4.064 4.087 -0.023 RESID 54 (E): C 179.159 179.159 178.664 0.495 RESID 54 (E): CA 59.418 59.418 59.593 -0.175 RESID 54 (E): CB 29.888 29.888 29.533 0.355 RESID 54 (E): H 8.089 8.089 8.218 -0.129 RESID 55 (K): N 118.511 118.511 118.905 -0.394 RESID 55 (K): HA 3.810 3.810 4.059 -0.249 RESID 55 (K): C 179.078 179.078 178.335 0.743 RESID 55 (K): CA 59.810 59.810 59.132 0.678 RESID 55 (K): CB 32.743 32.743 32.655 0.088 RESID 55 (K): H 9.118 9.118 7.883 1.235 RESID 56 (F): N 119.918 119.918 118.391 1.527 RESID 56 (F): HA 3.862 3.862 4.290 -0.428 RESID 56 (F): H 8.456 8.456 8.314 0.142 RESID 57 (E): N 121.819 121.819 120.306 1.513 RESID 57 (E): HA 4.128 4.128 4.301 -0.173 RESID 57 (E): C 177.889 177.889 178.493 -0.604 RESID 57 (E): CA 59.238 59.238 59.027 0.211 RESID 57 (E): CB 29.483 29.483 29.726 -0.243 RESID 57 (E): H 8.153 8.153 8.619 -0.466 RESID 58 (K): N 115.784 115.784 118.666 -2.882 RESID 58 (K): HA 4.267 4.267 4.246 0.021 RESID 58 (K): C 176.710 176.710 176.165 0.545 RESID 58 (K): CA 56.742 56.742 56.096 0.645 RESID 58 (K): CB 33.027 33.027 32.223 0.804 RESID 58 (K): H 7.684 7.684 7.747 -0.063 RESID 59 (G): N 130.075 130.075 108.870 21.205 RESID 59 (G): C 175.969 175.969 172.813 3.156 RESID 59 (G): CA 46.330 46.330 45.300 1.030 RESID 59 (G): H 7.644 7.644 7.367 0.278 RESID 60 (E): N 117.714 117.714 122.212 -4.498 RESID 60 (E): HA 4.339 4.339 3.645 0.694 RESID 60 (E): C 175.359 175.359 175.417 -0.058 RESID 60 (E): CA 55.533 55.533 56.415 -0.882 RESID 60 (E): CB 30.356 30.356 29.775 0.581 RESID 60 (E): H 8.008 8.008 8.189 -0.181 RESID 61 (V): N 120.144 120.144 123.711 -3.567 RESID 61 (V): HA 4.522 4.522 4.027 0.495 RESID 61 (V): C 176.175 176.175 175.267 0.908 RESID 61 (V): CA 61.267 61.267 61.874 -0.608 RESID 61 (V): CB 33.686 33.686 32.365 1.321 RESID 61 (V): H 7.745 7.745 7.817 -0.072 RESID 62 (S): N 126.283 126.283 116.011 10.272 RESID 62 (S): HA 4.644 4.644 4.146 0.498 RESID 62 (S): C 176.781 176.781 173.461 3.320 RESID 62 (S): CA 60.796 60.796 59.185 1.611 RESID 62 (S): CB 65.061 65.061 61.726 3.335 RESID 62 (S): H 11.396 11.396 8.677 2.719 RESID 63 (N): N 118.526 118.526 115.633 2.893 RESID 63 (N): HA 4.732 4.732 4.493 0.239 RESID 63 (N): C 172.632 172.632 174.342 -1.710 RESID 63 (N): CA 54.586 54.586 53.970 0.616 RESID 63 (N): CB 39.772 39.772 37.341 2.431 RESID 63 (N): H 10.333 10.333 8.392 1.941 RESID 64 (F): N 112.992 112.992 114.104 -1.112 RESID 64 (F): HA 4.866 4.866 4.085 0.781 RESID 64 (F): C 174.310 174.310 174.034 0.276 RESID 64 (F): CA 56.626 56.626 58.851 -2.225 RESID 64 (F): CB 42.883 42.883 37.295 5.588 RESID 64 (F): H 6.971 6.971 8.362 -1.391 RESID 65 (D): HA 4.888 4.888 4.935 -0.047 RESID 65 (D): C 175.049 175.049 174.753 0.296 RESID 65 (D): CA 53.647 53.647 52.916 0.731 RESID 65 (D): CB 41.367 41.367 43.675 -2.308 RESID 66 (D): N 119.568 119.568 121.281 -1.713 RESID 66 (D): HA 4.861 4.861 4.848 0.013 RESID 66 (D): C 175.858 175.858 177.580 -1.722 RESID 66 (D): CA 52.663 52.663 53.965 -1.302 RESID 66 (D): CB 44.261 44.261 42.143 2.118 RESID 66 (D): H 7.413 7.413 8.553 -1.140 RESID 67 (V): N 127.826 127.826 121.956 5.870 RESID 67 (V): HA 2.982 2.982 3.692 -0.710 RESID 67 (V): C 175.173 175.173 177.552 -2.379 RESID 67 (V): CA 64.211 64.211 66.331 -2.120 RESID 67 (V): CB 30.848 30.848 31.747 -0.899 RESID 67 (V): H 8.298 8.298 8.514 -0.216 RESID 68 (E): N 120.580 120.580 119.262 1.318 RESID 68 (E): HA 4.049 4.049 3.846 0.203 RESID 68 (E): C 180.052 180.052 178.428 1.624 RESID 68 (E): CA 57.858 57.858 59.727 -1.869 RESID 68 (E): CB 27.404 27.404 28.851 -1.447 RESID 68 (E): H 7.909 7.909 8.479 -0.570 RESID 69 (E): N 121.347 121.347 119.306 2.041 RESID 69 (E): HA 3.932 3.932 4.159 -0.227 RESID 69 (E): C 179.095 179.095 178.419 0.676 RESID 69 (E): CA 58.987 58.987 58.756 0.231 RESID 69 (E): CB 29.520 29.520 28.979 0.541 RESID 69 (E): H 7.669 7.669 8.254 -0.585 RESID 70 (L): N 120.330 120.330 120.862 -0.532 RESID 70 (L): HA 2.945 2.945 4.053 -1.108 RESID 70 (L): C 177.014 177.014 178.817 -1.803 RESID 70 (L): CA 57.479 57.479 58.330 -0.851 RESID 70 (L): CB 40.244 40.244 42.225 -1.981 RESID 70 (L): H 7.184 7.184 7.989 -0.805 RESID 71 (V): N 118.625 118.625 115.148 3.477 RESID 71 (V): HA 3.070 3.070 3.580 -0.510 RESID 71 (V): C 177.049 177.049 177.756 -0.707 RESID 71 (V): CA 67.888 67.888 66.602 1.286 RESID 71 (V): CB 31.395 31.395 30.215 1.180 RESID 71 (V): H 8.262 8.262 8.519 -0.257 RESID 72 (K): N 116.770 116.770 120.373 -3.603 RESID 72 (K): HA 3.837 3.837 3.958 -0.121 RESID 72 (K): C 179.439 179.439 178.946 0.493 RESID 72 (K): CA 59.954 59.954 59.556 0.398 RESID 72 (K): CB 32.619 32.619 31.866 0.753 RESID 72 (K): H 7.791 7.791 7.799 -0.008 RESID 73 (K): N 121.221 121.221 119.338 1.883 RESID 73 (K): HA 4.216 4.216 4.114 0.102 RESID 73 (K): C 177.539 177.539 179.107 -1.568 RESID 73 (K): CA 57.324 57.324 59.166 -1.842 RESID 73 (K): CB 31.906 31.906 32.304 -0.398 RESID 73 (K): H 7.796 7.796 7.812 -0.016 RESID 74 (V): N 119.691 119.691 121.097 -1.406 RESID 74 (V): HA 3.415 3.415 3.640 -0.225 RESID 74 (V): C 177.638 177.638 177.517 0.121 RESID 74 (V): CA 66.863 66.863 67.702 -0.839 RESID 74 (V): H 8.445 8.445 8.018 0.427 RESID 75 (V): N 120.095 120.095 119.003 1.092 RESID 75 (V): HA 3.352 3.352 3.727 -0.375 RESID 75 (V): C 177.621 177.621 177.013 0.608 RESID 75 (V): CA 67.759 67.759 65.306 2.453 RESID 75 (V): CB 29.156 29.156 31.588 -2.432 RESID 75 (V): H 8.521 8.521 7.951 0.570 RESID 76 (A): N 120.276 120.276 122.467 -2.191 RESID 76 (A): HA 4.191 4.191 4.067 0.124 RESID 76 (A): C 181.968 181.968 179.705 2.263 RESID 76 (A): CA 55.481 55.481 55.295 0.186 RESID 76 (A): CB 18.395 18.395 18.086 0.309 RESID 76 (A): H 7.839 7.839 7.866 -0.027 RESID 77 (V): N 114.746 114.746 119.022 -4.276 RESID 77 (V): HA 4.018 4.018 3.791 0.227 RESID 77 (V): C 178.133 178.133 177.471 0.662 RESID 77 (V): CA 65.530 65.530 66.233 -0.703 RESID 77 (V): CB 30.943 30.943 32.035 -1.092 RESID 77 (V): H 8.662 8.662 7.820 0.842 RESID 78 (C): N 119.096 119.096 118.255 0.841 RESID 78 (C): HA 3.991 3.991 4.072 -0.081 RESID 78 (C): C 177.621 177.621 177.030 0.591 RESID 78 (C): CA 64.776 64.776 63.533 1.243 RESID 78 (C): CB 27.340 27.340 26.976 0.364 RESID 78 (C): H 7.740 7.740 7.879 -0.139 RESID 79 (E): N 118.797 118.797 118.416 0.381 RESID 79 (E): HA 4.036 4.036 4.101 -0.065 RESID 79 (E): C 179.135 179.135 179.334 -0.199 RESID 79 (E): CA 58.900 58.900 58.608 0.292 RESID 79 (E): CB 29.710 29.710 28.808 0.902 RESID 79 (E): H 8.106 8.106 8.325 -0.219 RESID 80 (E): N 119.483 119.483 120.941 -1.458 RESID 80 (E): HA 3.621 3.621 4.100 -0.479 RESID 80 (E): C 177.433 177.433 177.864 -0.431 RESID 80 (E): CA 58.711 58.711 58.667 0.044 RESID 80 (E): CB 30.658 30.658 29.482 1.176 RESID 80 (E): H 8.167 8.167 8.245 -0.078 RESID 81 (L): N 117.475 117.475 117.280 0.195 RESID 81 (L): HA 4.652 4.652 4.265 0.387 RESID 81 (L): C 177.355 177.355 177.089 0.266 RESID 81 (L): CA 54.409 54.409 54.817 -0.408 RESID 81 (L): CB 41.453 41.453 42.514 -1.060 RESID 81 (L): H 8.145 8.145 7.574 0.571 RESID 82 (G): N 127.998 127.998 107.403 20.595 RESID 82 (G): C 175.024 175.024 173.555 1.469 RESID 82 (G): CA 47.639 47.639 45.839 1.800 RESID 82 (G): H 7.218 7.218 7.831 -0.613 RESID 83 (A): N 126.068 126.068 120.993 5.075 RESID 83 (A): HA 4.501 4.501 4.761 -0.260 RESID 83 (A): C 177.567 177.567 175.744 1.823 RESID 83 (A): CA 52.104 52.104 51.128 0.976 RESID 83 (A): CB 20.574 20.574 21.767 -1.193 RESID 83 (A): H 8.202 8.202 7.469 0.733 RESID 84 (E): N 118.661 118.661 122.167 -3.506 RESID 84 (E): HA 4.252 4.252 4.841 -0.589 RESID 84 (E): C 175.915 175.915 175.208 0.707 RESID 84 (E): CA 58.671 58.671 56.132 2.539 RESID 84 (E): CB 30.666 30.666 31.203 -0.537 RESID 84 (E): H 9.004 9.004 9.014 -0.010 RESID 85 (E): N 111.162 111.162 115.680 -4.518 RESID 85 (E): HA 3.881 3.881 4.438 -0.557 RESID 85 (E): C 173.815 173.815 174.011 -0.196 RESID 85 (E): CA 53.657 53.657 55.505 -1.848 RESID 85 (E): CB 32.364 32.364 31.074 1.290 RESID 85 (E): H 7.318 7.318 8.250 -0.932 RESID 86 (C): N 122.106 122.106 122.310 -0.204 RESID 86 (C): HA 4.078 4.078 4.855 -0.777 RESID 86 (C): C 177.088 177.088 175.689 1.399 RESID 86 (C): CA 59.470 59.470 57.195 2.275 RESID 86 (C): CB 29.441 29.441 25.308 4.133 RESID 86 (C): H 8.035 8.035 8.692 -0.657 RESID 87 (F): N 129.406 129.406 128.358 1.048 RESID 87 (F): HA 4.492 4.492 4.195 0.297 RESID 87 (F): C 176.921 176.921 176.795 0.126 RESID 87 (F): CA 59.597 59.597 61.193 -1.596 RESID 87 (F): CB 38.939 38.939 39.312 -0.373 RESID 87 (F): H 8.292 8.292 8.749 -0.457 RESID 88 (S): N 118.356 118.356 115.723 2.633 RESID 88 (S): HA 4.131 4.131 4.452 -0.321 RESID 88 (S): C 174.940 174.940 175.915 -0.975 RESID 88 (S): CA 60.832 60.832 60.463 0.369 RESID 88 (S): CB 62.143 62.143 62.645 -0.502 RESID 88 (S): H 8.436 8.436 8.470 -0.034 RESID 89 (C): N 125.476 125.476 118.187 7.289 RESID 89 (C): HA 4.113 4.113 4.472 -0.359 RESID 89 (C): C 174.660 174.660 176.286 -1.626 RESID 89 (C): CA 63.763 63.763 60.430 3.333 RESID 89 (C): CB 30.435 30.435 26.832 3.603 RESID 89 (C): H 7.699 7.699 8.042 -0.343 RESID 90 (D): N 119.756 119.756 117.220 2.536 RESID 90 (D): HA 4.517 4.517 4.715 -0.198 RESID 90 (D): C 175.429 175.429 175.112 0.317 RESID 90 (D): CA 54.042 54.042 54.715 -0.673 RESID 90 (D): CB 42.007 42.007 42.597 -0.590 RESID 90 (D): H 7.569 7.569 8.223 -0.654 RESID 91 (F): N 120.531 120.531 122.198 -1.667 RESID 91 (F): HA 4.629 4.629 4.596 0.033 RESID 91 (F): C 174.893 174.893 173.711 1.182 RESID 91 (F): CA 57.260 57.260 57.760 -0.500 RESID 91 (F): CB 39.545 39.545 40.178 -0.633 RESID 91 (F): H 7.910 7.910 7.408 0.502 N HA C CA CB H RESID 18 (A): -8.183 ----- ----- -0.413 -0.274 -0.971 RESID 19 (V): ----- ----- 0.016 0.347 -0.709 ----- RESID 20 (Y): -0.110 -0.129 2.030 2.461 -0.342 0.009 RESID 21 (I): 1.508 -0.139 -1.694 3.221 0.666 -0.146 RESID 22 (A): 0.041 -0.270 0.014 0.029 0.409 -0.184 RESID 23 (I): 3.996 0.453 2.976 -0.562 0.051 0.387 RESID 24 (E): 4.034 -0.163 0.625 -5.659 -0.446 0.033 RESID 25 (A): -2.688 0.014 0.132 -0.554 0.174 0.270 RESID 26 (G): 25.558 ----- -1.364 -0.127 ----- 0.699 RESID 27 (T): 3.138 -0.117 2.620 2.839 -18.251 -0.623 RESID 28 (L): 2.816 0.394 -0.539 -1.395 2.196 -0.239 RESID 29 (A): 1.072 -0.157 -0.210 0.743 1.181 0.782 RESID 30 (E): 2.141 0.461 1.443 -1.262 2.651 0.192 RESID 31 (C): 6.831 -0.164 -1.500 1.103 1.084 -0.301 RESID 32 (E): 0.294 -0.281 0.726 -0.051 0.919 -0.161 RESID 33 (V): 7.807 -0.351 2.127 2.209 1.344 1.013 RESID 34 (H): 5.497 -0.306 -1.136 2.993 -0.123 1.085 RESID 35 (E): -3.941 -0.187 1.365 0.545 -0.168 -1.253 RESID 36 (G): 1.497 ----- -1.208 0.010 ----- 1.746 RESID 37 (T): -2.385 -0.073 -1.097 -0.613 -1.155 -0.054 RESID 38 (Y): 0.887 0.939 0.602 -1.599 -0.860 -0.076 RESID 39 (F): 0.417 0.081 0.612 -2.019 -0.562 -0.460 RESID 40 (S): -5.888 -0.199 -0.776 3.191 -0.842 0.755 RESID 41 (D): 0.875 0.383 -0.005 -1.507 -1.137 0.318 RESID 42 (S): -5.307 -0.107 1.630 0.459 -0.807 0.947 RESID 43 (G): 17.041 ----- -0.873 0.929 ----- -0.631 RESID 44 (D): -1.013 -0.206 0.406 -0.232 -1.112 0.759 RESID 45 (I): 10.387 -0.350 0.246 1.792 -0.800 0.654 RESID 46 (S): 1.150 0.196 0.656 0.919 -0.053 0.265 RESID 47 (E): -0.736 0.055 0.704 0.237 -0.386 -1.141 RESID 48 (A): 1.310 -0.320 -0.755 0.155 -1.201 -0.711 RESID 49 (E): -2.186 -0.347 -0.695 1.098 -0.073 0.563 RESID 50 (E): -3.725 -0.140 0.655 0.747 -0.854 0.105 RESID 51 (L): -0.305 0.212 -0.435 -0.691 -0.205 -0.515 RESID 52 (A): -0.958 -0.266 -0.826 0.514 -0.281 -0.307 RESID 53 (R): -4.211 -0.223 0.918 1.345 -0.164 -0.229 RESID 54 (E): 1.415 -0.023 0.495 -0.175 0.355 -0.129 RESID 55 (K): -0.394 -0.249 0.743 0.678 0.088 1.235 RESID 56 (F): 1.527 -0.428 ----- ----- ----- 0.142 RESID 57 (E): 1.513 -0.173 -0.604 0.211 -0.243 -0.466 RESID 58 (K): -2.882 0.021 0.545 0.645 0.804 -0.063 RESID 59 (G): 21.205 ----- 3.156 1.030 ----- 0.278 RESID 60 (E): -4.498 0.694 -0.058 -0.882 0.581 -0.181 RESID 61 (V): -3.567 0.495 0.908 -0.608 1.321 -0.072 RESID 62 (S): 10.272 0.498 3.320 1.611 3.335 2.719 RESID 63 (N): 2.893 0.239 -1.710 0.616 2.431 1.941 RESID 64 (F): -1.112 0.781 0.276 -2.225 5.588 -1.391 RESID 65 (D): ----- -0.047 0.296 0.731 -2.308 ----- RESID 66 (D): -1.713 0.013 -1.722 -1.302 2.118 -1.140 RESID 67 (V): 5.870 -0.710 -2.379 -2.120 -0.899 -0.216 RESID 68 (E): 1.318 0.203 1.624 -1.869 -1.447 -0.570 RESID 69 (E): 2.041 -0.227 0.676 0.231 0.541 -0.585 RESID 70 (L): -0.532 -1.108 -1.803 -0.851 -1.981 -0.805 RESID 71 (V): 3.477 -0.510 -0.707 1.286 1.180 -0.257 RESID 72 (K): -3.603 -0.121 0.493 0.398 0.753 -0.008 RESID 73 (K): 1.883 0.102 -1.568 -1.842 -0.398 -0.016 RESID 74 (V): -1.406 -0.225 0.121 -0.839 ----- 0.427 RESID 75 (V): 1.092 -0.375 0.608 2.453 -2.432 0.570 RESID 76 (A): -2.191 0.124 2.263 0.186 0.309 -0.027 RESID 77 (V): -4.276 0.227 0.662 -0.703 -1.092 0.842 RESID 78 (C): 0.841 -0.081 0.591 1.243 0.364 -0.139 RESID 79 (E): 0.381 -0.065 -0.199 0.292 0.902 -0.219 RESID 80 (E): -1.458 -0.479 -0.431 0.044 1.176 -0.078 RESID 81 (L): 0.195 0.387 0.266 -0.408 -1.060 0.571 RESID 82 (G): 20.595 ----- 1.469 1.800 ----- -0.613 RESID 83 (A): 5.075 -0.260 1.823 0.976 -1.193 0.733 RESID 84 (E): -3.506 -0.589 0.707 2.539 -0.537 -0.010 RESID 85 (E): -4.518 -0.557 -0.196 -1.848 1.290 -0.932 RESID 86 (C): -0.204 -0.777 1.399 2.275 4.133 -0.657 RESID 87 (F): 1.048 0.297 0.126 -1.596 -0.373 -0.457 RESID 88 (S): 2.633 -0.321 -0.975 0.369 -0.502 -0.034 RESID 89 (C): 7.289 -0.359 -1.626 3.333 3.603 -0.343 RESID 90 (D): 2.536 -0.198 0.317 -0.673 -0.590 -0.654 RESID 91 (F): -1.667 0.033 1.182 -0.500 -0.633 0.502 DATA CS_STAT_INFO N RMS: 6.145 ppm Count: 72 Average Difference: -1.587 +/- 5.979 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 77 Average Difference: 0.044 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.273 ppm Count: 73 Average Difference: -0.268 +/- 1.253 ppm DATA CS_STAT_INFO CA RMS: 1.553 ppm Count: 73 Average Difference: -0.215 +/- 1.548 ppm DATA CS_STAT_INFO CB RMS: 2.667 ppm Count: 67 Average Difference: 0.074 +/- 2.686 ppm DATA CS_STAT_INFO HN RMS: 0.728 ppm Count: 72 Average Difference: -0.034 +/- 0.732 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 17 (E): C 178.498 178.498 177.774 0.724 RESID 18 (A): N 117.689 117.689 123.777 -6.088 RESID 18 (A): CA 55.374 55.374 55.041 0.333 RESID 18 (A): CB 18.425 18.425 18.360 0.065 RESID 18 (A): H 8.085 8.085 8.332 -0.247 RESID 19 (V): C 177.450 177.450 177.258 0.192 RESID 19 (V): CA 66.812 66.812 66.083 0.729 RESID 19 (V): CB 31.269 31.269 31.870 -0.601 RESID 20 (Y): N 116.865 116.865 118.748 -1.883 RESID 20 (Y): HA 4.125 4.125 4.214 -0.089 RESID 20 (Y): C 179.914 179.914 178.216 1.698 RESID 20 (Y): CA 62.330 62.330 60.819 1.511 RESID 20 (Y): CB 37.182 37.182 37.964 -0.782 RESID 20 (Y): H 8.138 8.138 8.218 -0.080 RESID 21 (I): N 122.973 122.973 118.688 4.285 RESID 21 (I): HA 3.658 3.658 3.827 -0.169 RESID 21 (I): C 176.306 176.306 177.560 -1.254 RESID 21 (I): CA 66.099 66.099 62.538 3.562 RESID 21 (I): CB 37.886 37.886 37.024 0.862 RESID 21 (I): H 8.112 8.112 8.254 -0.142 RESID 22 (A): N 122.302 122.302 122.183 0.119 RESID 22 (A): HA 3.847 3.847 4.128 -0.281 RESID 22 (A): C 179.987 179.987 179.437 0.550 RESID 22 (A): CA 55.184 55.184 55.148 0.036 RESID 22 (A): CB 18.934 18.934 18.663 0.271 RESID 22 (A): H 7.839 7.839 8.050 -0.211 RESID 23 (I): N 119.408 119.408 116.042 3.366 RESID 23 (I): HA 4.370 4.370 4.060 0.310 RESID 23 (I): C 180.184 180.184 175.669 4.515 RESID 23 (I): CA 63.705 63.705 62.721 0.984 RESID 23 (I): CB 38.342 38.342 38.595 -0.253 RESID 23 (I): H 8.328 8.328 7.991 0.337 RESID 24 (E): N 125.684 125.684 119.673 6.011 RESID 24 (E): HA 3.888 3.888 4.258 -0.370 RESID 24 (E): C 178.861 178.861 177.083 1.778 RESID 24 (E): CA 52.588 52.588 56.064 -3.476 RESID 24 (E): CB 29.086 29.086 29.689 -0.603 RESID 24 (E): H 8.344 8.344 8.374 -0.030 RESID 25 (A): N 117.589 117.589 121.362 -3.773 RESID 25 (A): HA 4.192 4.192 4.320 -0.128 RESID 25 (A): C 177.866 177.866 177.125 0.741 RESID 25 (A): CA 52.460 52.460 52.564 -0.104 RESID 25 (A): CB 19.331 19.331 18.958 0.373 RESID 25 (A): H 8.228 8.228 7.590 0.638 RESID 26 (G): N 129.923 129.923 103.534 26.389 RESID 26 (G): C 173.535 173.535 175.682 -2.147 RESID 26 (G): CA 44.787 44.787 45.166 -0.379 RESID 26 (G): H 8.189 8.189 7.818 0.371 RESID 27 (T): N 119.446 119.446 117.426 2.020 RESID 27 (T): HA 4.445 4.445 4.040 0.405 RESID 27 (T): C 176.521 176.521 174.785 1.736 RESID 27 (T): CA 66.568 66.568 65.620 0.948 RESID 27 (T): CB 51.731 51.731 69.196 -17.465 RESID 27 (T): H 7.919 7.919 8.131 -0.212 RESID 28 (L): N 119.632 119.632 117.396 2.236 RESID 28 (L): HA 5.013 5.013 4.415 0.598 RESID 28 (L): C 173.798 173.798 174.143 -0.345 RESID 28 (L): CA 52.000 52.000 53.181 -1.181 RESID 28 (L): CB 46.821 46.821 44.489 2.332 RESID 28 (L): H 7.026 7.026 7.363 -0.337 RESID 29 (A): N 121.053 121.053 120.231 0.822 RESID 29 (A): HA 4.392 4.392 4.579 -0.187 RESID 29 (A): C 173.471 173.471 173.981 -0.510 RESID 29 (A): CA 50.683 50.683 50.173 0.510 RESID 29 (A): CB 22.970 22.970 21.227 1.743 RESID 29 (A): H 8.856 8.856 7.907 0.949 RESID 30 (E): N 119.234 119.234 118.846 0.388 RESID 30 (E): HA 4.799 4.799 4.448 0.351 RESID 30 (E): C 176.292 176.292 174.577 1.715 RESID 30 (E): CA 53.461 53.461 53.924 -0.463 RESID 30 (E): CB 33.135 33.135 31.870 1.265 RESID 30 (E): H 8.244 8.244 8.192 0.052 RESID 31 (C): N 129.774 129.774 123.697 6.077 RESID 31 (C): HA 4.312 4.312 4.399 -0.087 RESID 31 (C): C 175.519 175.519 176.605 -1.086 RESID 31 (C): CA 61.544 61.544 60.062 1.482 RESID 31 (C): CB 28.588 28.588 27.198 1.390 RESID 31 (C): H 8.586 8.586 8.793 -0.207 RESID 32 (E): N 126.867 126.867 128.208 -1.341 RESID 32 (E): HA 4.089 4.089 4.158 -0.069 RESID 32 (E): C 177.061 177.061 175.668 1.393 RESID 32 (E): CA 58.728 58.728 58.488 0.240 RESID 32 (E): CB 30.433 30.433 28.839 1.594 RESID 32 (E): H 8.756 8.756 8.894 -0.138 RESID 33 (V): N 122.528 122.528 117.938 4.590 RESID 33 (V): HA 3.818 3.818 4.184 -0.366 RESID 33 (V): C 176.434 176.434 174.537 1.897 RESID 33 (V): CA 64.132 64.132 62.022 2.110 RESID 33 (V): CB 33.744 33.744 32.773 0.971 RESID 33 (V): H 8.935 8.935 7.817 1.118 RESID 34 (H): N 126.015 126.015 119.890 6.125 RESID 34 (H): HA 4.575 4.575 4.840 -0.265 RESID 34 (H): C 173.077 173.077 173.758 -0.681 RESID 34 (H): CA 56.635 56.635 53.917 2.718 RESID 34 (H): CB 28.789 28.789 30.058 -1.269 RESID 34 (H): H 8.834 8.834 7.744 1.090 RESID 35 (E): N 122.059 122.059 126.176 -4.117 RESID 35 (E): HA 4.097 4.097 4.209 -0.112 RESID 35 (E): C 178.839 178.839 177.371 1.468 RESID 35 (E): CA 58.068 58.068 56.954 1.114 RESID 35 (E): CB 29.733 29.733 29.476 0.257 RESID 35 (E): H 7.643 7.643 8.902 -1.259 RESID 36 (G): N 114.969 114.969 114.703 0.266 RESID 36 (G): C 173.165 173.165 174.370 -1.205 RESID 36 (G): CA 44.986 44.986 44.860 0.126 RESID 36 (G): H 10.615 10.615 8.788 1.827 RESID 37 (T): N 116.476 116.476 117.850 -1.374 RESID 37 (T): HA 4.466 4.466 4.471 -0.005 RESID 37 (T): C 172.121 172.121 173.141 -1.020 RESID 37 (T): CA 62.490 62.490 63.607 -1.117 RESID 37 (T): CB 68.752 68.752 69.861 -1.109 RESID 37 (T): H 7.669 7.669 7.693 -0.024 RESID 38 (Y): N 124.951 124.951 125.201 -0.250 RESID 38 (Y): HA 5.635 5.635 4.619 1.016 RESID 38 (Y): C 174.538 174.538 173.949 0.589 RESID 38 (Y): CA 56.001 56.001 57.460 -1.459 RESID 38 (Y): CB 42.611 42.611 43.177 -0.566 RESID 38 (Y): H 8.622 8.622 8.478 0.144 RESID 39 (F): N 115.194 115.194 114.858 0.336 RESID 39 (F): HA 5.084 5.084 4.989 0.095 RESID 39 (F): C 173.379 173.379 173.166 0.213 RESID 39 (F): CA 55.938 55.938 57.709 -1.772 RESID 39 (F): CB 39.220 39.220 40.147 -0.927 RESID 39 (F): H 8.483 8.483 8.713 -0.230 RESID 40 (S): N 114.429 114.429 120.246 -5.817 RESID 40 (S): HA 4.341 4.341 4.494 -0.153 RESID 40 (S): C 173.355 173.355 174.308 -0.953 RESID 40 (S): CA 60.726 60.726 57.783 2.943 RESID 40 (S): CB 63.544 63.544 64.628 -1.084 RESID 40 (S): H 9.519 9.519 8.459 1.060 RESID 41 (D): N 125.551 125.551 124.330 1.221 RESID 41 (D): HA 4.913 4.913 4.504 0.409 RESID 41 (D): C 176.230 176.230 175.772 0.458 RESID 41 (D): CA 53.739 53.739 55.322 -1.583 RESID 41 (D): CB 39.725 39.725 41.045 -1.320 RESID 41 (D): H 8.431 8.431 8.875 -0.444 RESID 42 (S): N 114.674 114.674 121.206 -6.532 RESID 42 (S): HA 4.370 4.370 4.384 -0.014 RESID 42 (S): C 177.229 177.229 175.663 1.566 RESID 42 (S): CA 59.770 59.770 59.977 -0.207 RESID 42 (S): CB 62.951 62.951 63.525 -0.574 RESID 42 (S): H 9.001 9.001 8.650 0.351 RESID 43 (G): N 130.573 130.573 115.772 14.801 RESID 43 (G): C 172.823 172.823 173.928 -1.105 RESID 43 (G): CA 45.829 45.829 44.874 0.955 RESID 43 (G): H 8.261 8.261 8.796 -0.535 RESID 44 (D): N 120.029 120.029 121.597 -1.568 RESID 44 (D): HA 4.741 4.741 4.948 -0.207 RESID 44 (D): C 176.327 176.327 175.844 0.483 RESID 44 (D): CA 53.309 53.309 53.664 -0.355 RESID 44 (D): CB 40.067 40.067 41.691 -1.624 RESID 44 (D): H 8.583 8.583 7.847 0.736 RESID 45 (I): N 129.584 129.584 122.519 7.065 RESID 45 (I): HA 3.691 3.691 3.922 -0.231 RESID 45 (I): C 177.352 177.352 177.517 -0.165 RESID 45 (I): CA 64.967 64.967 63.329 1.638 RESID 45 (I): CB 37.813 37.813 38.445 -0.632 RESID 45 (I): H 8.589 8.589 8.313 0.276 RESID 46 (S): N 117.808 117.808 115.127 2.681 RESID 46 (S): HA 4.338 4.338 4.197 0.141 RESID 46 (S): C 177.116 177.116 176.707 0.409 RESID 46 (S): CA 61.744 61.744 61.540 0.204 RESID 46 (S): CB 62.502 62.502 62.609 -0.107 RESID 46 (S): H 8.275 8.275 8.287 -0.012 RESID 47 (E): N 121.839 121.839 122.091 -0.252 RESID 47 (E): HA 4.042 4.042 4.040 0.002 RESID 47 (E): C 178.981 178.981 177.809 1.172 RESID 47 (E): CA 59.418 59.418 59.461 -0.043 RESID 47 (E): CB 29.258 29.258 29.451 -0.193 RESID 47 (E): H 7.372 7.372 8.055 -0.683 RESID 48 (A): N 122.935 122.935 121.581 1.354 RESID 48 (A): HA 3.861 3.861 3.982 -0.121 RESID 48 (A): C 178.641 178.641 179.451 -0.810 RESID 48 (A): CA 55.325 55.325 55.532 -0.207 RESID 48 (A): CB 17.392 17.392 18.141 -0.749 RESID 48 (A): H 6.925 6.925 7.580 -0.655 RESID 49 (E): N 118.249 118.249 119.548 -1.299 RESID 49 (E): HA 3.613 3.613 4.003 -0.390 RESID 49 (E): C 177.879 177.879 178.650 -0.771 RESID 49 (E): CA 60.322 60.322 59.214 1.108 RESID 49 (E): CB 28.868 28.868 28.928 -0.060 RESID 49 (E): H 8.288 8.288 7.748 0.540 RESID 50 (E): N 117.450 117.450 120.839 -3.389 RESID 50 (E): HA 3.922 3.922 4.052 -0.130 RESID 50 (E): C 179.532 179.532 179.135 0.397 RESID 50 (E): CA 59.753 59.753 59.500 0.253 RESID 50 (E): CB 29.028 29.028 29.556 -0.528 RESID 50 (E): H 8.108 8.108 7.935 0.173 RESID 51 (L): N 120.169 120.169 117.281 2.888 RESID 51 (L): HA 4.307 4.307 4.164 0.143 RESID 51 (L): C 178.285 178.285 178.877 -0.592 RESID 51 (L): CA 57.438 57.438 58.180 -0.742 RESID 51 (L): CB 40.766 40.766 41.065 -0.299 RESID 51 (L): H 7.835 7.835 8.418 -0.583 RESID 52 (A): N 121.167 121.167 124.082 -2.915 RESID 52 (A): HA 3.795 3.795 4.174 -0.379 RESID 52 (A): C 178.611 178.611 179.556 -0.945 RESID 52 (A): CA 55.647 55.647 55.011 0.636 RESID 52 (A): CB 18.176 18.176 18.436 -0.261 RESID 52 (A): H 8.286 8.286 8.314 -0.028 RESID 53 (R): N 115.092 115.092 119.164 -4.072 RESID 53 (R): HA 3.727 3.727 4.055 -0.328 RESID 53 (R): C 179.136 179.136 178.399 0.737 RESID 53 (R): CA 60.608 60.608 59.172 1.436 RESID 53 (R): CB 29.520 29.520 29.680 -0.160 RESID 53 (R): H 7.957 7.957 8.559 -0.602 RESID 54 (E): N 122.263 122.263 120.268 1.995 RESID 54 (E): HA 4.064 4.064 4.110 -0.046 RESID 54 (E): C 179.159 179.159 178.900 0.259 RESID 54 (E): CA 59.418 59.418 59.800 -0.382 RESID 54 (E): CB 29.888 29.888 29.552 0.336 RESID 54 (E): H 8.089 8.089 8.153 -0.064 RESID 55 (K): N 118.511 118.511 119.056 -0.545 RESID 55 (K): HA 3.810 3.810 4.041 -0.231 RESID 55 (K): C 179.078 179.078 179.299 -0.221 RESID 55 (K): CA 59.810 59.810 59.199 0.611 RESID 55 (K): CB 32.743 32.743 32.272 0.471 RESID 55 (K): H 9.118 9.118 8.160 0.958 RESID 56 (F): N 119.918 119.918 118.633 1.285 RESID 56 (F): HA 3.862 3.862 4.348 -0.486 RESID 56 (F): H 8.456 8.456 8.561 -0.105 RESID 57 (E): N 121.819 121.819 121.582 0.237 RESID 57 (E): HA 4.128 4.128 4.103 0.025 RESID 57 (E): C 177.889 177.889 177.634 0.255 RESID 57 (E): CA 59.238 59.238 58.959 0.279 RESID 57 (E): CB 29.483 29.483 29.275 0.208 RESID 57 (E): H 8.153 8.153 8.545 -0.392 RESID 58 (K): N 115.784 115.784 118.158 -2.374 RESID 58 (K): HA 4.267 4.267 4.333 -0.066 RESID 58 (K): C 176.710 176.710 176.486 0.224 RESID 58 (K): CA 56.742 56.742 55.390 1.352 RESID 58 (K): CB 33.027 33.027 32.561 0.466 RESID 58 (K): H 7.684 7.684 7.772 -0.088 RESID 59 (G): N 130.075 130.075 108.125 21.950 RESID 59 (G): C 175.969 175.969 173.322 2.647 RESID 59 (G): CA 46.330 46.330 44.950 1.381 RESID 59 (G): H 7.644 7.644 7.912 -0.268 RESID 60 (E): N 117.714 117.714 122.057 -4.343 RESID 60 (E): HA 4.339 4.339 4.552 -0.213 RESID 60 (E): C 175.359 175.359 175.090 0.269 RESID 60 (E): CA 55.533 55.533 55.674 -0.141 RESID 60 (E): CB 30.356 30.356 29.697 0.659 RESID 60 (E): H 8.008 8.008 8.529 -0.521 RESID 61 (V): N 120.144 120.144 120.281 -0.137 RESID 61 (V): HA 4.522 4.522 4.551 -0.029 RESID 61 (V): C 176.175 176.175 175.758 0.417 RESID 61 (V): CA 61.267 61.267 61.741 -0.474 RESID 61 (V): CB 33.686 33.686 32.358 1.328 RESID 61 (V): H 7.745 7.745 8.443 -0.698 RESID 62 (S): N 126.283 126.283 120.662 5.621 RESID 62 (S): HA 4.644 4.644 4.692 -0.048 RESID 62 (S): C 176.781 176.781 174.510 2.271 RESID 62 (S): CA 60.796 60.796 58.932 1.864 RESID 62 (S): CB 65.061 65.061 63.416 1.645 RESID 62 (S): H 11.396 11.396 8.892 2.504 RESID 63 (N): N 118.526 118.526 119.273 -0.747 RESID 63 (N): HA 4.732 4.732 4.289 0.443 RESID 63 (N): C 172.632 172.632 173.918 -1.286 RESID 63 (N): CA 54.586 54.586 52.821 1.765 RESID 63 (N): CB 39.772 39.772 37.490 2.281 RESID 63 (N): H 10.333 10.333 8.088 2.245 RESID 64 (F): N 112.992 112.992 113.314 -0.322 RESID 64 (F): HA 4.866 4.866 4.170 0.696 RESID 64 (F): C 174.310 174.310 174.529 -0.219 RESID 64 (F): CA 56.626 56.626 58.543 -1.917 RESID 64 (F): CB 42.883 42.883 37.143 5.740 RESID 64 (F): H 6.971 6.971 7.897 -0.926 RESID 65 (D): HA 4.888 4.888 4.543 0.345 RESID 65 (D): C 175.049 175.049 176.762 -1.713 RESID 65 (D): CA 53.647 53.647 54.495 -0.848 RESID 65 (D): CB 41.367 41.367 41.008 0.359 RESID 66 (D): N 119.568 119.568 118.438 1.130 RESID 66 (D): HA 4.861 4.861 4.577 0.284 RESID 66 (D): C 175.858 175.858 177.514 -1.656 RESID 66 (D): CA 52.663 52.663 53.071 -0.408 RESID 66 (D): CB 44.261 44.261 40.047 4.213 RESID 66 (D): H 7.413 7.413 8.261 -0.848 RESID 67 (V): N 127.826 127.826 121.320 6.506 RESID 67 (V): HA 2.982 2.982 3.556 -0.574 RESID 67 (V): C 175.173 175.173 176.861 -1.688 RESID 67 (V): CA 64.211 64.211 66.102 -1.891 RESID 67 (V): CB 30.848 30.848 32.114 -1.266 RESID 67 (V): H 8.298 8.298 7.736 0.562 RESID 68 (E): N 120.580 120.580 118.716 1.864 RESID 68 (E): HA 4.049 4.049 3.826 0.223 RESID 68 (E): C 180.052 180.052 178.621 1.431 RESID 68 (E): CA 57.858 57.858 60.575 -2.717 RESID 68 (E): CB 27.404 27.404 28.880 -1.476 RESID 68 (E): H 7.909 7.909 8.855 -0.946 RESID 69 (E): N 121.347 121.347 119.642 1.705 RESID 69 (E): HA 3.932 3.932 4.081 -0.149 RESID 69 (E): C 179.095 179.095 178.714 0.381 RESID 69 (E): CA 58.987 58.987 58.743 0.244 RESID 69 (E): CB 29.520 29.520 29.498 0.022 RESID 69 (E): H 7.669 7.669 8.054 -0.385 RESID 70 (L): N 120.330 120.330 120.891 -0.561 RESID 70 (L): HA 2.945 2.945 3.948 -1.003 RESID 70 (L): C 177.014 177.014 178.841 -1.827 RESID 70 (L): CA 57.479 57.479 58.097 -0.618 RESID 70 (L): CB 40.244 40.244 41.858 -1.614 RESID 70 (L): H 7.184 7.184 8.104 -0.920 RESID 71 (V): N 118.625 118.625 116.066 2.559 RESID 71 (V): HA 3.070 3.070 3.588 -0.518 RESID 71 (V): C 177.049 177.049 177.717 -0.668 RESID 71 (V): CA 67.888 67.888 65.944 1.944 RESID 71 (V): CB 31.395 31.395 30.859 0.536 RESID 71 (V): H 8.262 8.262 8.443 -0.181 RESID 72 (K): N 116.770 116.770 119.947 -3.177 RESID 72 (K): HA 3.837 3.837 3.882 -0.045 RESID 72 (K): C 179.439 179.439 178.544 0.895 RESID 72 (K): CA 59.954 59.954 60.071 -0.117 RESID 72 (K): CB 32.619 32.619 32.129 0.490 RESID 72 (K): H 7.791 7.791 8.107 -0.316 RESID 73 (K): N 121.221 121.221 119.358 1.863 RESID 73 (K): HA 4.216 4.216 4.067 0.149 RESID 73 (K): C 177.539 177.539 179.209 -1.670 RESID 73 (K): CA 57.324 57.324 59.450 -2.126 RESID 73 (K): CB 31.906 31.906 32.346 -0.440 RESID 73 (K): H 7.796 7.796 7.717 0.079 RESID 74 (V): N 119.691 119.691 120.435 -0.744 RESID 74 (V): HA 3.415 3.415 3.758 -0.343 RESID 74 (V): C 177.638 177.638 177.844 -0.206 RESID 74 (V): CA 66.863 66.863 67.184 -0.321 RESID 74 (V): H 8.445 8.445 7.980 0.465 RESID 75 (V): N 120.095 120.095 120.643 -0.548 RESID 75 (V): HA 3.352 3.352 3.759 -0.407 RESID 75 (V): C 177.621 177.621 177.525 0.096 RESID 75 (V): CA 67.759 67.759 66.112 1.647 RESID 75 (V): CB 29.156 29.156 31.451 -2.295 RESID 75 (V): H 8.521 8.521 8.378 0.143 RESID 76 (A): N 120.276 120.276 122.408 -2.132 RESID 76 (A): HA 4.191 4.191 4.076 0.115 RESID 76 (A): C 181.968 181.968 179.703 2.265 RESID 76 (A): CA 55.481 55.481 55.263 0.218 RESID 76 (A): CB 18.395 18.395 18.218 0.177 RESID 76 (A): H 7.839 7.839 8.205 -0.366 RESID 77 (V): N 114.746 114.746 119.230 -4.484 RESID 77 (V): HA 4.018 4.018 3.635 0.383 RESID 77 (V): C 178.133 178.133 177.736 0.397 RESID 77 (V): CA 65.530 65.530 66.594 -1.064 RESID 77 (V): CB 30.943 30.943 31.953 -1.010 RESID 77 (V): H 8.662 8.662 7.858 0.804 RESID 78 (C): N 119.096 119.096 117.772 1.324 RESID 78 (C): HA 3.991 3.991 3.983 0.008 RESID 78 (C): C 177.621 177.621 176.556 1.065 RESID 78 (C): CA 64.776 64.776 62.099 2.677 RESID 78 (C): CB 27.340 27.340 27.834 -0.494 RESID 78 (C): H 7.740 7.740 8.469 -0.729 RESID 79 (E): N 118.797 118.797 120.631 -1.834 RESID 79 (E): HA 4.036 4.036 4.065 -0.029 RESID 79 (E): C 179.135 179.135 179.119 0.016 RESID 79 (E): CA 58.900 58.900 58.664 0.235 RESID 79 (E): CB 29.710 29.710 29.409 0.301 RESID 79 (E): H 8.106 8.106 8.032 0.074 RESID 80 (E): N 119.483 119.483 120.738 -1.255 RESID 80 (E): HA 3.621 3.621 4.125 -0.503 RESID 80 (E): C 177.433 177.433 177.896 -0.463 RESID 80 (E): CA 58.711 58.711 58.630 0.081 RESID 80 (E): CB 30.658 30.658 29.555 1.103 RESID 80 (E): H 8.167 8.167 8.286 -0.119 RESID 81 (L): N 117.475 117.475 116.778 0.697 RESID 81 (L): HA 4.652 4.652 4.300 0.352 RESID 81 (L): C 177.355 177.355 176.992 0.363 RESID 81 (L): CA 54.409 54.409 55.274 -0.865 RESID 81 (L): CB 41.453 41.453 42.584 -1.131 RESID 81 (L): H 8.145 8.145 7.588 0.557 RESID 82 (G): N 127.998 127.998 108.033 19.965 RESID 82 (G): C 175.024 175.024 173.577 1.447 RESID 82 (G): CA 47.639 47.639 45.985 1.654 RESID 82 (G): H 7.218 7.218 7.626 -0.408 RESID 83 (A): N 126.068 126.068 122.697 3.371 RESID 83 (A): HA 4.501 4.501 4.629 -0.128 RESID 83 (A): C 177.567 177.567 175.622 1.945 RESID 83 (A): CA 52.104 52.104 51.641 0.463 RESID 83 (A): CB 20.574 20.574 21.459 -0.885 RESID 83 (A): H 8.202 8.202 7.558 0.644 RESID 84 (E): N 118.661 118.661 121.524 -2.863 RESID 84 (E): HA 4.252 4.252 4.751 -0.499 RESID 84 (E): C 175.915 175.915 175.626 0.289 RESID 84 (E): CA 58.671 58.671 55.384 3.287 RESID 84 (E): CB 30.666 30.666 31.092 -0.426 RESID 84 (E): H 9.004 9.004 8.842 0.162 RESID 85 (E): N 111.162 111.162 117.996 -6.834 RESID 85 (E): HA 3.881 3.881 4.215 -0.334 RESID 85 (E): C 173.815 173.815 173.812 0.003 RESID 85 (E): CA 53.657 53.657 56.173 -2.516 RESID 85 (E): CB 32.364 32.364 32.615 -0.251 RESID 85 (E): H 7.318 7.318 7.859 -0.541 RESID 86 (C): N 122.106 122.106 121.950 0.156 RESID 86 (C): HA 4.078 4.078 4.688 -0.610 RESID 86 (C): C 177.088 177.088 176.143 0.945 RESID 86 (C): CA 59.470 59.470 56.799 2.671 RESID 86 (C): CB 29.441 29.441 26.032 3.409 RESID 86 (C): H 8.035 8.035 8.222 -0.187 RESID 87 (F): N 129.406 129.406 127.066 2.340 RESID 87 (F): HA 4.492 4.492 4.398 0.094 RESID 87 (F): C 176.921 176.921 177.288 -0.367 RESID 87 (F): CA 59.597 59.597 58.151 1.446 RESID 87 (F): CB 38.939 38.939 38.366 0.573 RESID 87 (F): H 8.292 8.292 8.497 -0.205 RESID 88 (S): N 118.356 118.356 116.233 2.123 RESID 88 (S): HA 4.131 4.131 4.563 -0.432 RESID 88 (S): C 174.940 174.940 176.859 -1.919 RESID 88 (S): CA 60.832 60.832 60.996 -0.164 RESID 88 (S): CB 62.143 62.143 62.705 -0.562 RESID 88 (S): H 8.436 8.436 8.707 -0.271 RESID 89 (C): N 125.476 125.476 121.548 3.928 RESID 89 (C): HA 4.113 4.113 4.531 -0.418 RESID 89 (C): C 174.660 174.660 176.584 -1.924 RESID 89 (C): CA 63.763 63.763 61.710 2.053 RESID 89 (C): CB 30.435 30.435 26.075 4.360 RESID 89 (C): H 7.699 7.699 7.698 0.001 RESID 90 (D): N 119.756 119.756 117.631 2.125 RESID 90 (D): HA 4.517 4.517 4.749 -0.232 RESID 90 (D): C 175.429 175.429 175.181 0.248 RESID 90 (D): CA 54.042 54.042 54.163 -0.121 RESID 90 (D): CB 42.007 42.007 41.825 0.182 RESID 90 (D): H 7.569 7.569 8.094 -0.525 RESID 91 (F): N 120.531 120.531 121.934 -1.403 RESID 91 (F): HA 4.629 4.629 4.607 0.022 RESID 91 (F): C 174.893 174.893 173.921 0.972 RESID 91 (F): CA 57.260 57.260 57.186 0.074 RESID 91 (F): CB 39.545 39.545 39.920 -0.375 RESID 91 (F): H 7.910 7.910 7.894 0.016 N HA C CA CB H RESID 18 (A): -6.088 ----- ----- 0.333 0.065 -0.247 RESID 19 (V): ----- ----- 0.192 0.729 -0.601 ----- RESID 20 (Y): -1.883 -0.089 1.698 1.511 -0.782 -0.080 RESID 21 (I): 4.285 -0.169 -1.254 3.562 0.862 -0.142 RESID 22 (A): 0.119 -0.281 0.550 0.036 0.271 -0.211 RESID 23 (I): 3.366 0.310 4.515 0.984 -0.253 0.337 RESID 24 (E): 6.011 -0.370 1.778 -3.476 -0.603 -0.030 RESID 25 (A): -3.773 -0.128 0.741 -0.104 0.373 0.638 RESID 26 (G): 26.389 ----- -2.147 -0.379 ----- 0.371 RESID 27 (T): 2.020 0.405 1.736 0.948 -17.465 -0.212 RESID 28 (L): 2.236 0.598 -0.345 -1.181 2.332 -0.337 RESID 29 (A): 0.822 -0.187 -0.510 0.510 1.743 0.949 RESID 30 (E): 0.388 0.351 1.715 -0.463 1.265 0.052 RESID 31 (C): 6.077 -0.087 -1.086 1.482 1.390 -0.207 RESID 32 (E): -1.341 -0.069 1.393 0.240 1.594 -0.138 RESID 33 (V): 4.590 -0.366 1.897 2.110 0.971 1.118 RESID 34 (H): 6.125 -0.265 -0.681 2.718 -1.269 1.090 RESID 35 (E): -4.117 -0.112 1.468 1.114 0.257 -1.259 RESID 36 (G): 0.266 ----- -1.205 0.126 ----- 1.827 RESID 37 (T): -1.374 -0.005 -1.020 -1.117 -1.109 -0.024 RESID 38 (Y): -0.250 1.016 0.589 -1.459 -0.566 0.144 RESID 39 (F): 0.336 0.095 0.213 -1.772 -0.927 -0.230 RESID 40 (S): -5.817 -0.153 -0.953 2.943 -1.084 1.060 RESID 41 (D): 1.221 0.409 0.458 -1.583 -1.320 -0.444 RESID 42 (S): -6.532 -0.014 1.566 -0.207 -0.574 0.351 RESID 43 (G): 14.801 ----- -1.105 0.955 ----- -0.535 RESID 44 (D): -1.568 -0.207 0.483 -0.355 -1.624 0.736 RESID 45 (I): 7.065 -0.231 -0.165 1.638 -0.632 0.276 RESID 46 (S): 2.681 0.141 0.409 0.204 -0.107 -0.012 RESID 47 (E): -0.252 0.002 1.172 -0.043 -0.193 -0.683 RESID 48 (A): 1.354 -0.121 -0.810 -0.207 -0.749 -0.655 RESID 49 (E): -1.299 -0.390 -0.771 1.108 -0.060 0.540 RESID 50 (E): -3.389 -0.130 0.397 0.253 -0.528 0.173 RESID 51 (L): 2.888 0.143 -0.592 -0.742 -0.299 -0.583 RESID 52 (A): -2.915 -0.379 -0.945 0.636 -0.261 -0.028 RESID 53 (R): -4.072 -0.328 0.737 1.436 -0.160 -0.602 RESID 54 (E): 1.995 -0.046 0.259 -0.382 0.336 -0.064 RESID 55 (K): -0.545 -0.231 -0.221 0.611 0.471 0.958 RESID 56 (F): 1.285 -0.486 ----- ----- ----- -0.105 RESID 57 (E): 0.237 0.025 0.255 0.279 0.208 -0.392 RESID 58 (K): -2.374 -0.066 0.224 1.352 0.466 -0.088 RESID 59 (G): 21.950 ----- 2.647 1.381 ----- -0.268 RESID 60 (E): -4.343 -0.213 0.269 -0.141 0.659 -0.521 RESID 61 (V): -0.137 -0.029 0.417 -0.474 1.328 -0.698 RESID 62 (S): 5.621 -0.048 2.271 1.864 1.645 2.504 RESID 63 (N): -0.747 0.443 -1.286 1.765 2.281 2.245 RESID 64 (F): -0.322 0.696 -0.219 -1.917 5.740 -0.926 RESID 65 (D): ----- 0.345 -1.713 -0.848 0.359 ----- RESID 66 (D): 1.130 0.284 -1.656 -0.408 4.213 -0.848 RESID 67 (V): 6.506 -0.574 -1.688 -1.891 -1.266 0.562 RESID 68 (E): 1.864 0.223 1.431 -2.717 -1.476 -0.946 RESID 69 (E): 1.705 -0.149 0.381 0.244 0.022 -0.385 RESID 70 (L): -0.561 -1.003 -1.827 -0.618 -1.614 -0.920 RESID 71 (V): 2.559 -0.518 -0.668 1.944 0.536 -0.181 RESID 72 (K): -3.177 -0.045 0.895 -0.117 0.490 -0.316 RESID 73 (K): 1.863 0.149 -1.670 -2.126 -0.440 0.079 RESID 74 (V): -0.744 -0.343 -0.206 -0.321 ----- 0.465 RESID 75 (V): -0.548 -0.407 0.096 1.647 -2.295 0.143 RESID 76 (A): -2.132 0.115 2.265 0.218 0.177 -0.366 RESID 77 (V): -4.484 0.383 0.397 -1.064 -1.010 0.804 RESID 78 (C): 1.324 0.008 1.065 2.677 -0.494 -0.729 RESID 79 (E): -1.834 -0.029 0.016 0.235 0.301 0.074 RESID 80 (E): -1.255 -0.503 -0.463 0.081 1.103 -0.119 RESID 81 (L): 0.697 0.352 0.363 -0.865 -1.131 0.557 RESID 82 (G): 19.965 ----- 1.447 1.654 ----- -0.408 RESID 83 (A): 3.371 -0.128 1.945 0.463 -0.885 0.644 RESID 84 (E): -2.863 -0.499 0.289 3.287 -0.426 0.162 RESID 85 (E): -6.834 -0.334 0.003 -2.516 -0.251 -0.541 RESID 86 (C): 0.156 -0.610 0.945 2.671 3.409 -0.187 RESID 87 (F): 2.340 0.094 -0.367 1.446 0.573 -0.205 RESID 88 (S): 2.123 -0.432 -1.919 -0.164 -0.562 -0.271 RESID 89 (C): 3.928 -0.418 -1.924 2.053 4.360 0.001 RESID 90 (D): 2.125 -0.232 0.248 -0.121 0.182 -0.525 RESID 91 (F): -1.403 0.022 0.972 0.074 -0.375 0.016 DATA CS_STAT_INFO N RMS: 5.884 ppm Count: 72 Average Difference: -1.345 +/- 5.769 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 77 Average Difference: 0.044 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.266 ppm Count: 73 Average Difference: -0.193 +/- 1.260 ppm DATA CS_STAT_INFO CA RMS: 1.451 ppm Count: 73 Average Difference: -0.298 +/- 1.430 ppm DATA CS_STAT_INFO CB RMS: 2.576 ppm Count: 67 Average Difference: 0.051 +/- 2.595 ppm DATA CS_STAT_INFO HN RMS: 0.687 ppm Count: 72 Average Difference: -0.031 +/- 0.691 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 17 (E): C 178.498 178.498 178.026 0.472 RESID 18 (A): N 117.689 117.689 122.652 -4.963 RESID 18 (A): CA 55.374 55.374 54.991 0.383 RESID 18 (A): CB 18.425 18.425 17.786 0.639 RESID 18 (A): H 8.085 8.085 8.335 -0.250 RESID 19 (V): C 177.450 177.450 176.899 0.551 RESID 19 (V): CA 66.812 66.812 65.892 0.920 RESID 19 (V): CB 31.269 31.269 31.729 -0.460 RESID 20 (Y): N 116.865 116.865 120.156 -3.291 RESID 20 (Y): HA 4.125 4.125 4.234 -0.109 RESID 20 (Y): C 179.914 179.914 178.682 1.232 RESID 20 (Y): CA 62.330 62.330 59.963 2.367 RESID 20 (Y): CB 37.182 37.182 37.968 -0.786 RESID 20 (Y): H 8.138 8.138 7.635 0.503 RESID 21 (I): N 122.973 122.973 119.977 2.996 RESID 21 (I): HA 3.658 3.658 3.821 -0.163 RESID 21 (I): C 176.306 176.306 177.673 -1.367 RESID 21 (I): CA 66.099 66.099 61.884 4.215 RESID 21 (I): CB 37.886 37.886 37.131 0.755 RESID 21 (I): H 8.112 8.112 8.586 -0.474 RESID 22 (A): N 122.302 122.302 122.063 0.239 RESID 22 (A): HA 3.847 3.847 4.100 -0.253 RESID 22 (A): C 179.987 179.987 179.687 0.300 RESID 22 (A): CA 55.184 55.184 55.173 0.010 RESID 22 (A): CB 18.934 18.934 18.716 0.218 RESID 22 (A): H 7.839 7.839 7.903 -0.064 RESID 23 (I): N 119.408 119.408 113.287 6.121 RESID 23 (I): HA 4.370 4.370 3.974 0.396 RESID 23 (I): C 180.184 180.184 176.592 3.592 RESID 23 (I): CA 63.705 63.705 63.867 -0.162 RESID 23 (I): CB 38.342 38.342 38.190 0.152 RESID 23 (I): H 8.328 8.328 8.289 0.039 RESID 24 (E): N 125.684 125.684 119.814 5.870 RESID 24 (E): HA 3.888 3.888 4.315 -0.427 RESID 24 (E): C 178.861 178.861 177.081 1.780 RESID 24 (E): CA 52.588 52.588 55.993 -3.405 RESID 24 (E): CB 29.086 29.086 29.989 -0.903 RESID 24 (E): H 8.344 8.344 8.086 0.258 RESID 25 (A): N 117.589 117.589 121.274 -3.685 RESID 25 (A): HA 4.192 4.192 4.353 -0.161 RESID 25 (A): C 177.866 177.866 176.811 1.055 RESID 25 (A): CA 52.460 52.460 52.392 0.068 RESID 25 (A): CB 19.331 19.331 19.067 0.264 RESID 25 (A): H 8.228 8.228 7.820 0.408 RESID 26 (G): N 129.923 129.923 104.240 25.683 RESID 26 (G): C 173.535 173.535 174.880 -1.345 RESID 26 (G): CA 44.787 44.787 45.074 -0.287 RESID 26 (G): H 8.189 8.189 7.605 0.584 RESID 27 (T): N 119.446 119.446 116.443 3.003 RESID 27 (T): HA 4.445 4.445 4.311 0.134 RESID 27 (T): C 176.521 176.521 174.348 2.173 RESID 27 (T): CA 66.568 66.568 65.224 1.344 RESID 27 (T): CB 51.731 51.731 70.147 -18.416 RESID 27 (T): H 7.919 7.919 7.721 0.198 RESID 28 (L): N 119.632 119.632 118.828 0.804 RESID 28 (L): HA 5.013 5.013 4.519 0.494 RESID 28 (L): C 173.798 173.798 174.338 -0.540 RESID 28 (L): CA 52.000 52.000 53.084 -1.084 RESID 28 (L): CB 46.821 46.821 44.591 2.230 RESID 28 (L): H 7.026 7.026 7.520 -0.494 RESID 29 (A): N 121.053 121.053 120.957 0.096 RESID 29 (A): HA 4.392 4.392 4.575 -0.183 RESID 29 (A): C 173.471 173.471 174.260 -0.789 RESID 29 (A): CA 50.683 50.683 50.346 0.337 RESID 29 (A): CB 22.970 22.970 21.103 1.867 RESID 29 (A): H 8.856 8.856 7.869 0.987 RESID 30 (E): N 119.234 119.234 118.892 0.342 RESID 30 (E): HA 4.799 4.799 4.297 0.502 RESID 30 (E): C 176.292 176.292 175.348 0.944 RESID 30 (E): CA 53.461 53.461 54.024 -0.563 RESID 30 (E): CB 33.135 33.135 29.709 3.426 RESID 30 (E): H 8.244 8.244 7.896 0.348 RESID 31 (C): N 129.774 129.774 123.870 5.904 RESID 31 (C): HA 4.312 4.312 4.402 -0.090 RESID 31 (C): C 175.519 175.519 174.824 0.695 RESID 31 (C): CA 61.544 61.544 61.097 0.447 RESID 31 (C): CB 28.588 28.588 28.156 0.432 RESID 31 (C): H 8.586 8.586 8.692 -0.106 RESID 32 (E): N 126.867 126.867 123.104 3.763 RESID 32 (E): HA 4.089 4.089 4.310 -0.221 RESID 32 (E): C 177.061 177.061 175.784 1.277 RESID 32 (E): CA 58.728 58.728 57.872 0.856 RESID 32 (E): CB 30.433 30.433 28.915 1.518 RESID 32 (E): H 8.756 8.756 8.497 0.259 RESID 33 (V): N 122.528 122.528 115.341 7.187 RESID 33 (V): HA 3.818 3.818 3.980 -0.162 RESID 33 (V): C 176.434 176.434 174.703 1.731 RESID 33 (V): CA 64.132 64.132 62.248 1.884 RESID 33 (V): CB 33.744 33.744 32.561 1.183 RESID 33 (V): H 8.935 8.935 7.379 1.556 RESID 34 (H): N 126.015 126.015 117.186 8.829 RESID 34 (H): HA 4.575 4.575 4.854 -0.279 RESID 34 (H): C 173.077 173.077 173.959 -0.882 RESID 34 (H): CA 56.635 56.635 53.675 2.961 RESID 34 (H): CB 28.789 28.789 31.245 -2.456 RESID 34 (H): H 8.834 8.834 7.479 1.355 RESID 35 (E): N 122.059 122.059 124.515 -2.456 RESID 35 (E): HA 4.097 4.097 4.285 -0.188 RESID 35 (E): C 178.839 178.839 177.435 1.404 RESID 35 (E): CA 58.068 58.068 57.825 0.243 RESID 35 (E): CB 29.733 29.733 30.042 -0.309 RESID 35 (E): H 7.643 7.643 8.655 -1.012 RESID 36 (G): N 114.969 114.969 112.486 2.483 RESID 36 (G): C 173.165 173.165 174.667 -1.502 RESID 36 (G): CA 44.986 44.986 45.071 -0.084 RESID 36 (G): H 10.615 10.615 8.999 1.616 RESID 37 (T): N 116.476 116.476 117.961 -1.485 RESID 37 (T): HA 4.466 4.466 4.561 -0.095 RESID 37 (T): C 172.121 172.121 173.412 -1.291 RESID 37 (T): CA 62.490 62.490 62.859 -0.369 RESID 37 (T): CB 68.752 68.752 69.577 -0.825 RESID 37 (T): H 7.669 7.669 7.575 0.094 RESID 38 (Y): N 124.951 124.951 123.775 1.176 RESID 38 (Y): HA 5.635 5.635 4.749 0.886 RESID 38 (Y): C 174.538 174.538 174.060 0.478 RESID 38 (Y): CA 56.001 56.001 57.419 -1.418 RESID 38 (Y): CB 42.611 42.611 43.495 -0.884 RESID 38 (Y): H 8.622 8.622 8.695 -0.073 RESID 39 (F): N 115.194 115.194 115.646 -0.452 RESID 39 (F): HA 5.084 5.084 5.045 0.039 RESID 39 (F): C 173.379 173.379 172.597 0.782 RESID 39 (F): CA 55.938 55.938 57.752 -1.814 RESID 39 (F): CB 39.220 39.220 40.410 -1.190 RESID 39 (F): H 8.483 8.483 8.850 -0.367 RESID 40 (S): N 114.429 114.429 119.043 -4.614 RESID 40 (S): HA 4.341 4.341 4.527 -0.186 RESID 40 (S): C 173.355 173.355 174.757 -1.402 RESID 40 (S): CA 60.726 60.726 56.957 3.769 RESID 40 (S): CB 63.544 63.544 64.499 -0.954 RESID 40 (S): H 9.519 9.519 8.630 0.889 RESID 41 (D): N 125.551 125.551 123.907 1.644 RESID 41 (D): HA 4.913 4.913 4.486 0.427 RESID 41 (D): C 176.230 176.230 175.858 0.372 RESID 41 (D): CA 53.739 53.739 55.817 -2.078 RESID 41 (D): CB 39.725 39.725 41.205 -1.480 RESID 41 (D): H 8.431 8.431 8.663 -0.232 RESID 42 (S): N 114.674 114.674 120.620 -5.946 RESID 42 (S): HA 4.370 4.370 4.364 0.006 RESID 42 (S): C 177.229 177.229 175.790 1.439 RESID 42 (S): CA 59.770 59.770 59.871 -0.101 RESID 42 (S): CB 62.951 62.951 63.592 -0.641 RESID 42 (S): H 9.001 9.001 8.560 0.441 RESID 43 (G): N 130.573 130.573 116.062 14.511 RESID 43 (G): C 172.823 172.823 173.762 -0.939 RESID 43 (G): CA 45.829 45.829 44.956 0.873 RESID 43 (G): H 8.261 8.261 8.814 -0.553 RESID 44 (D): N 120.029 120.029 121.126 -1.097 RESID 44 (D): HA 4.741 4.741 4.995 -0.254 RESID 44 (D): C 176.327 176.327 175.214 1.113 RESID 44 (D): CA 53.309 53.309 53.456 -0.148 RESID 44 (D): CB 40.067 40.067 41.931 -1.864 RESID 44 (D): H 8.583 8.583 7.836 0.747 RESID 45 (I): N 129.584 129.584 122.365 7.219 RESID 45 (I): HA 3.691 3.691 3.880 -0.189 RESID 45 (I): C 177.352 177.352 177.827 -0.475 RESID 45 (I): CA 64.967 64.967 64.066 0.901 RESID 45 (I): CB 37.813 37.813 38.372 -0.559 RESID 45 (I): H 8.589 8.589 8.437 0.152 RESID 46 (S): N 117.808 117.808 115.102 2.706 RESID 46 (S): HA 4.338 4.338 4.489 -0.151 RESID 46 (S): C 177.116 177.116 176.161 0.955 RESID 46 (S): CA 61.744 61.744 60.883 0.861 RESID 46 (S): CB 62.502 62.502 63.305 -0.803 RESID 46 (S): H 8.275 8.275 8.001 0.274 RESID 47 (E): N 121.839 121.839 122.987 -1.148 RESID 47 (E): HA 4.042 4.042 4.043 -0.001 RESID 47 (E): C 178.981 178.981 177.701 1.280 RESID 47 (E): CA 59.418 59.418 58.813 0.605 RESID 47 (E): CB 29.258 29.258 29.329 -0.072 RESID 47 (E): H 7.372 7.372 8.254 -0.882 RESID 48 (A): N 122.935 122.935 120.783 2.152 RESID 48 (A): HA 3.861 3.861 4.118 -0.257 RESID 48 (A): C 178.641 178.641 179.949 -1.308 RESID 48 (A): CA 55.325 55.325 54.953 0.372 RESID 48 (A): CB 17.392 17.392 18.413 -1.021 RESID 48 (A): H 6.925 6.925 7.580 -0.655 RESID 49 (E): N 118.249 118.249 118.775 -0.526 RESID 49 (E): HA 3.613 3.613 4.106 -0.493 RESID 49 (E): C 177.879 177.879 178.947 -1.068 RESID 49 (E): CA 60.322 60.322 59.654 0.668 RESID 49 (E): CB 28.868 28.868 29.288 -0.419 RESID 49 (E): H 8.288 8.288 8.007 0.281 RESID 50 (E): N 117.450 117.450 121.312 -3.862 RESID 50 (E): HA 3.922 3.922 4.092 -0.170 RESID 50 (E): C 179.532 179.532 178.977 0.555 RESID 50 (E): CA 59.753 59.753 59.268 0.485 RESID 50 (E): CB 29.028 29.028 29.029 -0.001 RESID 50 (E): H 8.108 8.108 8.179 -0.071 RESID 51 (L): N 120.169 120.169 117.299 2.870 RESID 51 (L): HA 4.307 4.307 4.330 -0.023 RESID 51 (L): C 178.285 178.285 179.042 -0.757 RESID 51 (L): CA 57.438 57.438 57.850 -0.412 RESID 51 (L): CB 40.766 40.766 40.955 -0.189 RESID 51 (L): H 7.835 7.835 8.225 -0.390 RESID 52 (A): N 121.167 121.167 122.837 -1.670 RESID 52 (A): HA 3.795 3.795 4.169 -0.374 RESID 52 (A): C 178.611 178.611 179.595 -0.984 RESID 52 (A): CA 55.647 55.647 55.045 0.602 RESID 52 (A): CB 18.176 18.176 18.529 -0.353 RESID 52 (A): H 8.286 8.286 8.042 0.244 RESID 53 (R): N 115.092 115.092 119.492 -4.400 RESID 53 (R): HA 3.727 3.727 4.387 -0.660 RESID 53 (R): C 179.136 179.136 178.111 1.025 RESID 53 (R): CA 60.608 60.608 59.313 1.295 RESID 53 (R): CB 29.520 29.520 29.821 -0.301 RESID 53 (R): H 7.957 7.957 8.550 -0.593 RESID 54 (E): N 122.263 122.263 119.225 3.038 RESID 54 (E): HA 4.064 4.064 3.989 0.075 RESID 54 (E): C 179.159 179.159 178.829 0.330 RESID 54 (E): CA 59.418 59.418 59.014 0.404 RESID 54 (E): CB 29.888 29.888 29.378 0.510 RESID 54 (E): H 8.089 8.089 7.938 0.151 RESID 55 (K): N 118.511 118.511 119.989 -1.478 RESID 55 (K): HA 3.810 3.810 4.050 -0.240 RESID 55 (K): C 179.078 179.078 179.172 -0.094 RESID 55 (K): CA 59.810 59.810 58.843 0.967 RESID 55 (K): CB 32.743 32.743 32.286 0.457 RESID 55 (K): H 9.118 9.118 8.200 0.918 RESID 56 (F): N 119.918 119.918 117.101 2.817 RESID 56 (F): HA 3.862 3.862 4.405 -0.543 RESID 56 (F): H 8.456 8.456 8.347 0.109 RESID 57 (E): N 121.819 121.819 119.739 2.080 RESID 57 (E): HA 4.128 4.128 3.537 0.591 RESID 57 (E): C 177.889 177.889 177.407 0.482 RESID 57 (E): CA 59.238 59.238 58.452 0.786 RESID 57 (E): CB 29.483 29.483 28.970 0.513 RESID 57 (E): H 8.153 8.153 7.313 0.840 RESID 58 (K): N 115.784 115.784 117.615 -1.831 RESID 58 (K): HA 4.267 4.267 4.426 -0.159 RESID 58 (K): C 176.710 176.710 175.495 1.215 RESID 58 (K): CA 56.742 56.742 55.203 1.539 RESID 58 (K): CB 33.027 33.027 33.398 -0.371 RESID 58 (K): H 7.684 7.684 7.763 -0.079 RESID 59 (G): N 130.075 130.075 108.316 21.759 RESID 59 (G): C 175.969 175.969 173.340 2.629 RESID 59 (G): CA 46.330 46.330 44.978 1.352 RESID 59 (G): H 7.644 7.644 7.483 0.161 RESID 60 (E): N 117.714 117.714 121.500 -3.786 RESID 60 (E): HA 4.339 4.339 4.679 -0.340 RESID 60 (E): C 175.359 175.359 175.379 -0.020 RESID 60 (E): CA 55.533 55.533 55.840 -0.307 RESID 60 (E): CB 30.356 30.356 30.897 -0.541 RESID 60 (E): H 8.008 8.008 8.495 -0.487 RESID 61 (V): N 120.144 120.144 121.138 -0.994 RESID 61 (V): HA 4.522 4.522 4.558 -0.036 RESID 61 (V): C 176.175 176.175 175.784 0.391 RESID 61 (V): CA 61.267 61.267 61.268 -0.001 RESID 61 (V): CB 33.686 33.686 33.409 0.277 RESID 61 (V): H 7.745 7.745 8.504 -0.759 RESID 62 (S): N 126.283 126.283 122.515 3.768 RESID 62 (S): HA 4.644 4.644 4.177 0.467 RESID 62 (S): C 176.781 176.781 175.159 1.622 RESID 62 (S): CA 60.796 60.796 60.687 0.109 RESID 62 (S): CB 65.061 65.061 63.406 1.655 RESID 62 (S): H 11.396 11.396 8.935 2.461 RESID 63 (N): N 118.526 118.526 116.032 2.494 RESID 63 (N): HA 4.732 4.732 4.844 -0.112 RESID 63 (N): C 172.632 172.632 174.923 -2.291 RESID 63 (N): CA 54.586 54.586 53.518 1.068 RESID 63 (N): CB 39.772 39.772 41.358 -1.585 RESID 63 (N): H 10.333 10.333 8.673 1.660 RESID 64 (F): N 112.992 112.992 117.570 -4.578 RESID 64 (F): HA 4.866 4.866 4.669 0.197 RESID 64 (F): C 174.310 174.310 173.603 0.707 RESID 64 (F): CA 56.626 56.626 57.871 -1.245 RESID 64 (F): CB 42.883 42.883 39.642 3.241 RESID 64 (F): H 6.971 6.971 7.668 -0.697 RESID 65 (D): HA 4.888 4.888 4.126 0.762 RESID 65 (D): C 175.049 175.049 174.421 0.628 RESID 65 (D): CA 53.647 53.647 54.065 -0.418 RESID 65 (D): CB 41.367 41.367 42.277 -0.910 RESID 66 (D): N 119.568 119.568 122.165 -2.597 RESID 66 (D): HA 4.861 4.861 4.591 0.270 RESID 66 (D): C 175.858 175.858 177.707 -1.849 RESID 66 (D): CA 52.663 52.663 55.324 -2.661 RESID 66 (D): CB 44.261 44.261 42.370 1.891 RESID 66 (D): H 7.413 7.413 8.451 -1.038 RESID 67 (V): N 127.826 127.826 125.098 2.728 RESID 67 (V): HA 2.982 2.982 4.179 -1.197 RESID 67 (V): C 175.173 175.173 176.790 -1.617 RESID 67 (V): CA 64.211 64.211 65.335 -1.123 RESID 67 (V): CB 30.848 30.848 32.445 -1.597 RESID 67 (V): H 8.298 8.298 8.667 -0.369 RESID 68 (E): N 120.580 120.580 118.699 1.881 RESID 68 (E): HA 4.049 4.049 4.100 -0.051 RESID 68 (E): C 180.052 180.052 178.487 1.565 RESID 68 (E): CA 57.858 57.858 59.779 -1.921 RESID 68 (E): CB 27.404 27.404 29.133 -1.729 RESID 68 (E): H 7.909 7.909 8.214 -0.305 RESID 69 (E): N 121.347 121.347 120.479 0.868 RESID 69 (E): HA 3.932 3.932 4.117 -0.185 RESID 69 (E): C 179.095 179.095 178.496 0.599 RESID 69 (E): CA 58.987 58.987 58.755 0.232 RESID 69 (E): CB 29.520 29.520 29.432 0.088 RESID 69 (E): H 7.669 7.669 8.201 -0.532 RESID 70 (L): N 120.330 120.330 120.682 -0.352 RESID 70 (L): HA 2.945 2.945 3.892 -0.947 RESID 70 (L): C 177.014 177.014 179.051 -2.037 RESID 70 (L): CA 57.479 57.479 57.744 -0.265 RESID 70 (L): CB 40.244 40.244 41.923 -1.679 RESID 70 (L): H 7.184 7.184 8.259 -1.075 RESID 71 (V): N 118.625 118.625 115.824 2.801 RESID 71 (V): HA 3.070 3.070 3.603 -0.533 RESID 71 (V): C 177.049 177.049 177.776 -0.727 RESID 71 (V): CA 67.888 67.888 66.781 1.107 RESID 71 (V): CB 31.395 31.395 30.832 0.563 RESID 71 (V): H 8.262 8.262 8.385 -0.123 RESID 72 (K): N 116.770 116.770 119.830 -3.060 RESID 72 (K): HA 3.837 3.837 4.014 -0.177 RESID 72 (K): C 179.439 179.439 178.772 0.667 RESID 72 (K): CA 59.954 59.954 59.222 0.732 RESID 72 (K): CB 32.619 32.619 31.954 0.665 RESID 72 (K): H 7.791 7.791 7.897 -0.106 RESID 73 (K): N 121.221 121.221 118.918 2.303 RESID 73 (K): HA 4.216 4.216 4.110 0.106 RESID 73 (K): C 177.539 177.539 178.977 -1.438 RESID 73 (K): CA 57.324 57.324 59.190 -1.866 RESID 73 (K): CB 31.906 31.906 32.422 -0.516 RESID 73 (K): H 7.796 7.796 7.488 0.308 RESID 74 (V): N 119.691 119.691 121.836 -2.145 RESID 74 (V): HA 3.415 3.415 3.729 -0.314 RESID 74 (V): C 177.638 177.638 177.780 -0.142 RESID 74 (V): CA 66.863 66.863 67.054 -0.191 RESID 74 (V): H 8.445 8.445 8.392 0.053 RESID 75 (V): N 120.095 120.095 120.279 -0.184 RESID 75 (V): HA 3.352 3.352 3.816 -0.464 RESID 75 (V): C 177.621 177.621 177.551 0.070 RESID 75 (V): CA 67.759 67.759 65.741 2.018 RESID 75 (V): CB 29.156 29.156 31.670 -2.514 RESID 75 (V): H 8.521 8.521 8.708 -0.187 RESID 76 (A): N 120.276 120.276 122.665 -2.389 RESID 76 (A): HA 4.191 4.191 4.026 0.165 RESID 76 (A): C 181.968 181.968 179.491 2.477 RESID 76 (A): CA 55.481 55.481 55.325 0.156 RESID 76 (A): CB 18.395 18.395 18.277 0.118 RESID 76 (A): H 7.839 7.839 7.780 0.059 RESID 77 (V): N 114.746 114.746 119.030 -4.284 RESID 77 (V): HA 4.018 4.018 3.586 0.432 RESID 77 (V): C 178.133 178.133 177.708 0.425 RESID 77 (V): CA 65.530 65.530 66.815 -1.285 RESID 77 (V): CB 30.943 30.943 31.851 -0.908 RESID 77 (V): H 8.662 8.662 7.877 0.785 RESID 78 (C): N 119.096 119.096 117.675 1.421 RESID 78 (C): HA 3.991 3.991 3.957 0.034 RESID 78 (C): C 177.621 177.621 176.784 0.837 RESID 78 (C): CA 64.776 64.776 62.826 1.950 RESID 78 (C): CB 27.340 27.340 27.533 -0.193 RESID 78 (C): H 7.740 7.740 8.395 -0.655 RESID 79 (E): N 118.797 118.797 120.047 -1.250 RESID 79 (E): HA 4.036 4.036 4.123 -0.087 RESID 79 (E): C 179.135 179.135 177.456 1.679 RESID 79 (E): CA 58.900 58.900 58.133 0.767 RESID 79 (E): CB 29.710 29.710 29.542 0.168 RESID 79 (E): H 8.106 8.106 8.236 -0.130 RESID 80 (E): N 119.483 119.483 118.020 1.463 RESID 80 (E): HA 3.621 3.621 4.166 -0.545 RESID 80 (E): C 177.433 177.433 178.243 -0.810 RESID 80 (E): CA 58.711 58.711 57.840 0.871 RESID 80 (E): CB 30.658 30.658 29.772 0.886 RESID 80 (E): H 8.167 8.167 7.940 0.227 RESID 81 (L): N 117.475 117.475 117.962 -0.487 RESID 81 (L): HA 4.652 4.652 4.299 0.353 RESID 81 (L): C 177.355 177.355 176.726 0.629 RESID 81 (L): CA 54.409 54.409 54.614 -0.205 RESID 81 (L): CB 41.453 41.453 42.753 -1.300 RESID 81 (L): H 8.145 8.145 7.616 0.529 RESID 82 (G): N 127.998 127.998 106.921 21.077 RESID 82 (G): C 175.024 175.024 173.723 1.301 RESID 82 (G): CA 47.639 47.639 45.622 2.017 RESID 82 (G): H 7.218 7.218 7.409 -0.191 RESID 83 (A): N 126.068 126.068 121.235 4.833 RESID 83 (A): HA 4.501 4.501 4.622 -0.121 RESID 83 (A): C 177.567 177.567 175.698 1.869 RESID 83 (A): CA 52.104 52.104 51.404 0.700 RESID 83 (A): CB 20.574 20.574 21.849 -1.275 RESID 83 (A): H 8.202 8.202 7.439 0.763 RESID 84 (E): N 118.661 118.661 122.135 -3.474 RESID 84 (E): HA 4.252 4.252 4.832 -0.580 RESID 84 (E): C 175.915 175.915 175.294 0.621 RESID 84 (E): CA 58.671 58.671 55.792 2.879 RESID 84 (E): CB 30.666 30.666 31.770 -1.104 RESID 84 (E): H 9.004 9.004 9.081 -0.077 RESID 85 (E): N 111.162 111.162 116.168 -5.006 RESID 85 (E): HA 3.881 3.881 4.355 -0.474 RESID 85 (E): C 173.815 173.815 174.874 -1.059 RESID 85 (E): CA 53.657 53.657 56.062 -2.405 RESID 85 (E): CB 32.364 32.364 30.228 2.136 RESID 85 (E): H 7.318 7.318 8.118 -0.800 RESID 86 (C): N 122.106 122.106 119.903 2.203 RESID 86 (C): HA 4.078 4.078 4.953 -0.875 RESID 86 (C): C 177.088 177.088 174.895 2.193 RESID 86 (C): CA 59.470 59.470 57.670 1.800 RESID 86 (C): CB 29.441 29.441 27.857 1.584 RESID 86 (C): H 8.035 8.035 8.462 -0.427 RESID 87 (F): N 129.406 129.406 124.008 5.398 RESID 87 (F): HA 4.492 4.492 4.497 -0.005 RESID 87 (F): C 176.921 176.921 176.358 0.563 RESID 87 (F): CA 59.597 59.597 59.274 0.323 RESID 87 (F): CB 38.939 38.939 40.351 -1.412 RESID 87 (F): H 8.292 8.292 8.948 -0.656 RESID 88 (S): N 118.356 118.356 115.522 2.834 RESID 88 (S): HA 4.131 4.131 4.217 -0.086 RESID 88 (S): C 174.940 174.940 176.136 -1.196 RESID 88 (S): CA 60.832 60.832 60.765 0.067 RESID 88 (S): CB 62.143 62.143 61.803 0.340 RESID 88 (S): H 8.436 8.436 8.296 0.140 RESID 89 (C): N 125.476 125.476 118.587 6.889 RESID 89 (C): HA 4.113 4.113 4.445 -0.332 RESID 89 (C): C 174.660 174.660 175.903 -1.243 RESID 89 (C): CA 63.763 63.763 61.085 2.678 RESID 89 (C): CB 30.435 30.435 26.467 3.968 RESID 89 (C): H 7.699 7.699 8.341 -0.642 RESID 90 (D): N 119.756 119.756 117.564 2.192 RESID 90 (D): HA 4.517 4.517 4.620 -0.103 RESID 90 (D): C 175.429 175.429 174.895 0.534 RESID 90 (D): CA 54.042 54.042 53.392 0.650 RESID 90 (D): CB 42.007 42.007 41.883 0.124 RESID 90 (D): H 7.569 7.569 7.750 -0.181 RESID 91 (F): N 120.531 120.531 121.181 -0.650 RESID 91 (F): HA 4.629 4.629 4.401 0.228 RESID 91 (F): C 174.893 174.893 174.145 0.748 RESID 91 (F): CA 57.260 57.260 59.495 -2.235 RESID 91 (F): CB 39.545 39.545 40.009 -0.464 RESID 91 (F): H 7.910 7.910 7.235 0.675 N HA C CA CB H RESID 18 (A): -4.963 ----- ----- 0.383 0.639 -0.250 RESID 19 (V): ----- ----- 0.551 0.920 -0.460 ----- RESID 20 (Y): -3.291 -0.109 1.232 2.367 -0.786 0.503 RESID 21 (I): 2.996 -0.163 -1.367 4.215 0.755 -0.474 RESID 22 (A): 0.239 -0.253 0.300 0.010 0.218 -0.064 RESID 23 (I): 6.121 0.396 3.592 -0.162 0.152 0.039 RESID 24 (E): 5.870 -0.427 1.780 -3.405 -0.903 0.258 RESID 25 (A): -3.685 -0.161 1.055 0.068 0.264 0.408 RESID 26 (G): 25.683 ----- -1.345 -0.287 ----- 0.584 RESID 27 (T): 3.003 0.134 2.173 1.344 -18.416 0.198 RESID 28 (L): 0.804 0.494 -0.540 -1.084 2.230 -0.494 RESID 29 (A): 0.096 -0.183 -0.789 0.337 1.867 0.987 RESID 30 (E): 0.342 0.502 0.944 -0.563 3.426 0.348 RESID 31 (C): 5.904 -0.090 0.695 0.447 0.432 -0.106 RESID 32 (E): 3.763 -0.221 1.277 0.856 1.518 0.259 RESID 33 (V): 7.187 -0.162 1.731 1.884 1.183 1.556 RESID 34 (H): 8.829 -0.279 -0.882 2.961 -2.456 1.355 RESID 35 (E): -2.456 -0.188 1.404 0.243 -0.309 -1.012 RESID 36 (G): 2.483 ----- -1.502 -0.084 ----- 1.616 RESID 37 (T): -1.485 -0.095 -1.291 -0.369 -0.825 0.094 RESID 38 (Y): 1.176 0.886 0.478 -1.418 -0.884 -0.073 RESID 39 (F): -0.452 0.039 0.782 -1.814 -1.190 -0.367 RESID 40 (S): -4.614 -0.186 -1.402 3.769 -0.954 0.889 RESID 41 (D): 1.644 0.427 0.372 -2.078 -1.480 -0.232 RESID 42 (S): -5.946 0.006 1.439 -0.101 -0.641 0.441 RESID 43 (G): 14.511 ----- -0.939 0.873 ----- -0.553 RESID 44 (D): -1.097 -0.254 1.113 -0.148 -1.864 0.747 RESID 45 (I): 7.219 -0.189 -0.475 0.901 -0.559 0.152 RESID 46 (S): 2.706 -0.151 0.955 0.861 -0.803 0.274 RESID 47 (E): -1.148 -0.001 1.280 0.605 -0.072 -0.882 RESID 48 (A): 2.152 -0.257 -1.308 0.372 -1.021 -0.655 RESID 49 (E): -0.526 -0.493 -1.068 0.668 -0.419 0.281 RESID 50 (E): -3.862 -0.170 0.555 0.485 -0.001 -0.071 RESID 51 (L): 2.870 -0.023 -0.757 -0.412 -0.189 -0.390 RESID 52 (A): -1.670 -0.374 -0.984 0.602 -0.353 0.244 RESID 53 (R): -4.400 -0.660 1.025 1.295 -0.301 -0.593 RESID 54 (E): 3.038 0.075 0.330 0.404 0.510 0.151 RESID 55 (K): -1.478 -0.240 -0.094 0.967 0.457 0.918 RESID 56 (F): 2.817 -0.543 ----- ----- ----- 0.109 RESID 57 (E): 2.080 0.591 0.482 0.786 0.513 0.840 RESID 58 (K): -1.831 -0.159 1.215 1.539 -0.371 -0.079 RESID 59 (G): 21.759 ----- 2.629 1.352 ----- 0.161 RESID 60 (E): -3.786 -0.340 -0.020 -0.307 -0.541 -0.487 RESID 61 (V): -0.994 -0.036 0.391 -0.001 0.277 -0.759 RESID 62 (S): 3.768 0.467 1.622 0.109 1.655 2.461 RESID 63 (N): 2.494 -0.112 -2.291 1.068 -1.585 1.660 RESID 64 (F): -4.578 0.197 0.707 -1.245 3.241 -0.697 RESID 65 (D): ----- 0.762 0.628 -0.418 -0.910 ----- RESID 66 (D): -2.597 0.270 -1.849 -2.661 1.891 -1.038 RESID 67 (V): 2.728 -1.197 -1.617 -1.123 -1.597 -0.369 RESID 68 (E): 1.881 -0.051 1.565 -1.921 -1.729 -0.305 RESID 69 (E): 0.868 -0.185 0.599 0.232 0.088 -0.532 RESID 70 (L): -0.352 -0.947 -2.037 -0.265 -1.679 -1.075 RESID 71 (V): 2.801 -0.533 -0.727 1.107 0.563 -0.123 RESID 72 (K): -3.060 -0.177 0.667 0.732 0.665 -0.106 RESID 73 (K): 2.303 0.106 -1.438 -1.866 -0.516 0.308 RESID 74 (V): -2.145 -0.314 -0.142 -0.191 ----- 0.053 RESID 75 (V): -0.184 -0.464 0.070 2.018 -2.514 -0.187 RESID 76 (A): -2.389 0.165 2.477 0.156 0.118 0.059 RESID 77 (V): -4.284 0.432 0.425 -1.285 -0.908 0.785 RESID 78 (C): 1.421 0.034 0.837 1.950 -0.193 -0.655 RESID 79 (E): -1.250 -0.087 1.679 0.767 0.168 -0.130 RESID 80 (E): 1.463 -0.545 -0.810 0.871 0.886 0.227 RESID 81 (L): -0.487 0.353 0.629 -0.205 -1.300 0.529 RESID 82 (G): 21.077 ----- 1.301 2.017 ----- -0.191 RESID 83 (A): 4.833 -0.121 1.869 0.700 -1.275 0.763 RESID 84 (E): -3.474 -0.580 0.621 2.879 -1.104 -0.077 RESID 85 (E): -5.006 -0.474 -1.059 -2.405 2.136 -0.800 RESID 86 (C): 2.203 -0.875 2.193 1.800 1.584 -0.427 RESID 87 (F): 5.398 -0.005 0.563 0.323 -1.412 -0.656 RESID 88 (S): 2.834 -0.086 -1.196 0.067 0.340 0.140 RESID 89 (C): 6.889 -0.332 -1.243 2.678 3.968 -0.642 RESID 90 (D): 2.192 -0.103 0.534 0.650 0.124 -0.181 RESID 91 (F): -0.650 0.228 0.748 -2.235 -0.464 0.675 DATA CS_STAT_INFO N RMS: 6.019 ppm Count: 72 Average Difference: -1.699 +/- 5.815 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 77 Average Difference: 0.075 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.267 ppm Count: 73 Average Difference: -0.285 +/- 1.243 ppm DATA CS_STAT_INFO CA RMS: 1.454 ppm Count: 73 Average Difference: -0.323 +/- 1.427 ppm DATA CS_STAT_INFO CB RMS: 2.600 ppm Count: 67 Average Difference: 0.315 +/- 2.600 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 72 Average Difference: -0.074 +/- 0.681 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 17 (E): C 178.498 178.498 176.714 1.784 RESID 18 (A): N 117.689 117.689 125.367 -7.678 RESID 18 (A): CA 55.374 55.374 55.638 -0.264 RESID 18 (A): CB 18.425 18.425 18.546 -0.121 RESID 18 (A): H 8.085 8.085 8.761 -0.676 RESID 19 (V): C 177.450 177.450 177.009 0.441 RESID 19 (V): CA 66.812 66.812 66.698 0.114 RESID 19 (V): CB 31.269 31.269 31.686 -0.417 RESID 20 (Y): N 116.865 116.865 117.569 -0.704 RESID 20 (Y): HA 4.125 4.125 4.194 -0.069 RESID 20 (Y): C 179.914 179.914 178.660 1.254 RESID 20 (Y): CA 62.330 62.330 59.880 2.450 RESID 20 (Y): CB 37.182 37.182 37.353 -0.171 RESID 20 (Y): H 8.138 8.138 8.332 -0.194 RESID 21 (I): N 122.973 122.973 121.245 1.728 RESID 21 (I): HA 3.658 3.658 3.924 -0.266 RESID 21 (I): C 176.306 176.306 177.960 -1.654 RESID 21 (I): CA 66.099 66.099 62.932 3.167 RESID 21 (I): CB 37.886 37.886 37.174 0.712 RESID 21 (I): H 8.112 8.112 8.191 -0.079 RESID 22 (A): N 122.302 122.302 122.437 -0.135 RESID 22 (A): HA 3.847 3.847 3.652 0.195 RESID 22 (A): C 179.987 179.987 180.608 -0.621 RESID 22 (A): CA 55.184 55.184 54.923 0.260 RESID 22 (A): CB 18.934 18.934 18.381 0.553 RESID 22 (A): H 7.839 7.839 7.900 -0.061 RESID 23 (I): N 119.408 119.408 115.673 3.735 RESID 23 (I): HA 4.370 4.370 3.712 0.658 RESID 23 (I): C 180.184 180.184 177.621 2.563 RESID 23 (I): CA 63.705 63.705 64.713 -1.008 RESID 23 (I): CB 38.342 38.342 37.846 0.496 RESID 23 (I): H 8.328 8.328 8.121 0.207 RESID 24 (E): N 125.684 125.684 119.898 5.786 RESID 24 (E): HA 3.888 3.888 4.024 -0.136 RESID 24 (E): C 178.861 178.861 177.886 0.975 RESID 24 (E): CA 52.588 52.588 58.428 -5.840 RESID 24 (E): CB 29.086 29.086 29.311 -0.225 RESID 24 (E): H 8.344 8.344 7.884 0.460 RESID 25 (A): N 117.589 117.589 119.846 -2.257 RESID 25 (A): HA 4.192 4.192 4.142 0.050 RESID 25 (A): C 177.866 177.866 177.749 0.117 RESID 25 (A): CA 52.460 52.460 53.194 -0.734 RESID 25 (A): CB 19.331 19.331 19.327 0.004 RESID 25 (A): H 8.228 8.228 7.758 0.470 RESID 26 (G): N 129.923 129.923 102.643 27.280 RESID 26 (G): C 173.535 173.535 174.688 -1.153 RESID 26 (G): CA 44.787 44.787 45.099 -0.312 RESID 26 (G): H 8.189 8.189 7.519 0.670 RESID 27 (T): N 119.446 119.446 116.445 3.001 RESID 27 (T): HA 4.445 4.445 4.397 0.048 RESID 27 (T): C 176.521 176.521 173.715 2.806 RESID 27 (T): CA 66.568 66.568 64.335 2.233 RESID 27 (T): CB 51.731 51.731 70.158 -18.427 RESID 27 (T): H 7.919 7.919 8.016 -0.097 RESID 28 (L): N 119.632 119.632 119.782 -0.150 RESID 28 (L): HA 5.013 5.013 4.373 0.640 RESID 28 (L): C 173.798 173.798 173.887 -0.089 RESID 28 (L): CA 52.000 52.000 53.390 -1.390 RESID 28 (L): CB 46.821 46.821 45.078 1.743 RESID 28 (L): H 7.026 7.026 7.432 -0.406 RESID 29 (A): N 121.053 121.053 120.820 0.233 RESID 29 (A): HA 4.392 4.392 4.501 -0.109 RESID 29 (A): C 173.471 173.471 173.750 -0.279 RESID 29 (A): CA 50.683 50.683 51.014 -0.331 RESID 29 (A): CB 22.970 22.970 21.008 1.962 RESID 29 (A): H 8.856 8.856 7.795 1.061 RESID 30 (E): N 119.234 119.234 118.777 0.457 RESID 30 (E): HA 4.799 4.799 4.642 0.157 RESID 30 (E): C 176.292 176.292 175.279 1.013 RESID 30 (E): CA 53.461 53.461 54.358 -0.896 RESID 30 (E): CB 33.135 33.135 31.641 1.494 RESID 30 (E): H 8.244 8.244 7.903 0.341 RESID 31 (C): N 129.774 129.774 122.191 7.583 RESID 31 (C): HA 4.312 4.312 4.367 -0.055 RESID 31 (C): C 175.519 175.519 175.611 -0.092 RESID 31 (C): CA 61.544 61.544 60.295 1.248 RESID 31 (C): CB 28.588 28.588 27.732 0.856 RESID 31 (C): H 8.586 8.586 8.892 -0.306 RESID 32 (E): N 126.867 126.867 124.923 1.944 RESID 32 (E): HA 4.089 4.089 4.313 -0.224 RESID 32 (E): C 177.061 177.061 176.508 0.553 RESID 32 (E): CA 58.728 58.728 57.773 0.955 RESID 32 (E): CB 30.433 30.433 29.613 0.820 RESID 32 (E): H 8.756 8.756 8.769 -0.013 RESID 33 (V): N 122.528 122.528 116.369 6.159 RESID 33 (V): HA 3.818 3.818 4.186 -0.368 RESID 33 (V): C 176.434 176.434 174.198 2.236 RESID 33 (V): CA 64.132 64.132 62.325 1.808 RESID 33 (V): CB 33.744 33.744 32.383 1.361 RESID 33 (V): H 8.935 8.935 8.049 0.886 RESID 34 (H): N 126.015 126.015 119.983 6.032 RESID 34 (H): HA 4.575 4.575 4.795 -0.220 RESID 34 (H): C 173.077 173.077 174.271 -1.194 RESID 34 (H): CA 56.635 56.635 53.212 3.423 RESID 34 (H): CB 28.789 28.789 28.770 0.019 RESID 34 (H): H 8.834 8.834 8.002 0.832 RESID 35 (E): N 122.059 122.059 125.903 -3.844 RESID 35 (E): HA 4.097 4.097 4.155 -0.058 RESID 35 (E): C 178.839 178.839 176.721 2.118 RESID 35 (E): CA 58.068 58.068 57.223 0.845 RESID 35 (E): CB 29.733 29.733 28.886 0.847 RESID 35 (E): H 7.643 7.643 8.805 -1.162 RESID 36 (G): N 114.969 114.969 114.366 0.603 RESID 36 (G): C 173.165 173.165 174.321 -1.156 RESID 36 (G): CA 44.986 44.986 44.970 0.016 RESID 36 (G): H 10.615 10.615 9.003 1.612 RESID 37 (T): N 116.476 116.476 119.755 -3.279 RESID 37 (T): HA 4.466 4.466 4.519 -0.053 RESID 37 (T): C 172.121 172.121 172.992 -0.871 RESID 37 (T): CA 62.490 62.490 63.215 -0.725 RESID 37 (T): CB 68.752 68.752 69.692 -0.939 RESID 37 (T): H 7.669 7.669 7.638 0.031 RESID 38 (Y): N 124.951 124.951 123.447 1.504 RESID 38 (Y): HA 5.635 5.635 4.721 0.914 RESID 38 (Y): C 174.538 174.538 173.893 0.645 RESID 38 (Y): CA 56.001 56.001 57.595 -1.594 RESID 38 (Y): CB 42.611 42.611 42.988 -0.377 RESID 38 (Y): H 8.622 8.622 8.579 0.043 RESID 39 (F): N 115.194 115.194 114.401 0.793 RESID 39 (F): HA 5.084 5.084 4.995 0.089 RESID 39 (F): C 173.379 173.379 172.721 0.658 RESID 39 (F): CA 55.938 55.938 57.973 -2.035 RESID 39 (F): CB 39.220 39.220 39.898 -0.678 RESID 39 (F): H 8.483 8.483 8.909 -0.426 RESID 40 (S): N 114.429 114.429 119.899 -5.470 RESID 40 (S): HA 4.341 4.341 4.451 -0.110 RESID 40 (S): C 173.355 173.355 174.332 -0.977 RESID 40 (S): CA 60.726 60.726 57.302 3.424 RESID 40 (S): CB 63.544 63.544 64.536 -0.992 RESID 40 (S): H 9.519 9.519 8.430 1.089 RESID 41 (D): N 125.551 125.551 125.680 -0.129 RESID 41 (D): HA 4.913 4.913 4.465 0.448 RESID 41 (D): C 176.230 176.230 175.833 0.397 RESID 41 (D): CA 53.739 53.739 55.580 -1.841 RESID 41 (D): CB 39.725 39.725 41.274 -1.549 RESID 41 (D): H 8.431 8.431 8.480 -0.049 RESID 42 (S): N 114.674 114.674 120.628 -5.954 RESID 42 (S): HA 4.370 4.370 4.554 -0.184 RESID 42 (S): C 177.229 177.229 175.681 1.548 RESID 42 (S): CA 59.770 59.770 60.130 -0.360 RESID 42 (S): CB 62.951 62.951 63.607 -0.656 RESID 42 (S): H 9.001 9.001 8.535 0.466 RESID 43 (G): N 130.573 130.573 114.235 16.338 RESID 43 (G): C 172.823 172.823 173.847 -1.024 RESID 43 (G): CA 45.829 45.829 44.920 0.909 RESID 43 (G): H 8.261 8.261 8.889 -0.628 RESID 44 (D): N 120.029 120.029 121.551 -1.522 RESID 44 (D): HA 4.741 4.741 4.941 -0.200 RESID 44 (D): C 176.327 176.327 175.829 0.498 RESID 44 (D): CA 53.309 53.309 53.361 -0.052 RESID 44 (D): CB 40.067 40.067 41.604 -1.537 RESID 44 (D): H 8.583 8.583 7.800 0.783 RESID 45 (I): N 129.584 129.584 122.112 7.472 RESID 45 (I): HA 3.691 3.691 3.934 -0.243 RESID 45 (I): C 177.352 177.352 177.989 -0.637 RESID 45 (I): CA 64.967 64.967 63.044 1.923 RESID 45 (I): CB 37.813 37.813 38.224 -0.411 RESID 45 (I): H 8.589 8.589 8.357 0.232 RESID 46 (S): N 117.808 117.808 115.377 2.431 RESID 46 (S): HA 4.338 4.338 4.205 0.133 RESID 46 (S): C 177.116 177.116 175.480 1.636 RESID 46 (S): CA 61.744 61.744 61.520 0.224 RESID 46 (S): CB 62.502 62.502 62.739 -0.237 RESID 46 (S): H 8.275 8.275 8.496 -0.221 RESID 47 (E): N 121.839 121.839 122.453 -0.614 RESID 47 (E): HA 4.042 4.042 4.012 0.030 RESID 47 (E): C 178.981 178.981 177.698 1.283 RESID 47 (E): CA 59.418 59.418 59.138 0.280 RESID 47 (E): CB 29.258 29.258 29.342 -0.084 RESID 47 (E): H 7.372 7.372 7.947 -0.575 RESID 48 (A): N 122.935 122.935 121.608 1.327 RESID 48 (A): HA 3.861 3.861 4.056 -0.195 RESID 48 (A): C 178.641 178.641 179.326 -0.685 RESID 48 (A): CA 55.325 55.325 55.083 0.242 RESID 48 (A): CB 17.392 17.392 18.457 -1.065 RESID 48 (A): H 6.925 6.925 7.521 -0.596 RESID 49 (E): N 118.249 118.249 118.615 -0.366 RESID 49 (E): HA 3.613 3.613 4.004 -0.391 RESID 49 (E): C 177.879 177.879 178.581 -0.702 RESID 49 (E): CA 60.322 60.322 58.915 1.407 RESID 49 (E): CB 28.868 28.868 28.730 0.138 RESID 49 (E): H 8.288 8.288 7.912 0.376 RESID 50 (E): N 117.450 117.450 121.555 -4.105 RESID 50 (E): HA 3.922 3.922 4.069 -0.147 RESID 50 (E): C 179.532 179.532 179.063 0.469 RESID 50 (E): CA 59.753 59.753 59.463 0.290 RESID 50 (E): CB 29.028 29.028 29.682 -0.654 RESID 50 (E): H 8.108 8.108 8.051 0.057 RESID 51 (L): N 120.169 120.169 119.022 1.147 RESID 51 (L): HA 4.307 4.307 4.040 0.267 RESID 51 (L): C 178.285 178.285 178.935 -0.650 RESID 51 (L): CA 57.438 57.438 57.521 -0.083 RESID 51 (L): CB 40.766 40.766 41.473 -0.707 RESID 51 (L): H 7.835 7.835 8.283 -0.448 RESID 52 (A): N 121.167 121.167 123.934 -2.767 RESID 52 (A): HA 3.795 3.795 4.043 -0.248 RESID 52 (A): C 178.611 178.611 179.282 -0.671 RESID 52 (A): CA 55.647 55.647 55.150 0.497 RESID 52 (A): CB 18.176 18.176 18.345 -0.169 RESID 52 (A): H 8.286 8.286 8.131 0.155 RESID 53 (R): N 115.092 115.092 119.059 -3.967 RESID 53 (R): HA 3.727 3.727 4.073 -0.346 RESID 53 (R): C 179.136 179.136 178.426 0.710 RESID 53 (R): CA 60.608 60.608 59.452 1.156 RESID 53 (R): CB 29.520 29.520 29.829 -0.309 RESID 53 (R): H 7.957 7.957 8.702 -0.745 RESID 54 (E): N 122.263 122.263 120.671 1.592 RESID 54 (E): HA 4.064 4.064 4.302 -0.238 RESID 54 (E): C 179.159 179.159 179.000 0.159 RESID 54 (E): CA 59.418 59.418 59.253 0.165 RESID 54 (E): CB 29.888 29.888 29.610 0.278 RESID 54 (E): H 8.089 8.089 8.331 -0.242 RESID 55 (K): N 118.511 118.511 118.910 -0.399 RESID 55 (K): HA 3.810 3.810 4.022 -0.212 RESID 55 (K): C 179.078 179.078 179.910 -0.832 RESID 55 (K): CA 59.810 59.810 58.750 1.060 RESID 55 (K): CB 32.743 32.743 31.997 0.746 RESID 55 (K): H 9.118 9.118 8.253 0.865 RESID 56 (F): N 119.918 119.918 119.317 0.601 RESID 56 (F): HA 3.862 3.862 4.373 -0.511 RESID 56 (F): H 8.456 8.456 8.782 -0.326 RESID 57 (E): N 121.819 121.819 119.299 2.520 RESID 57 (E): HA 4.128 4.128 4.274 -0.146 RESID 57 (E): C 177.889 177.889 177.770 0.119 RESID 57 (E): CA 59.238 59.238 58.770 0.468 RESID 57 (E): CB 29.483 29.483 29.519 -0.036 RESID 57 (E): H 8.153 8.153 8.456 -0.303 RESID 58 (K): N 115.784 115.784 118.480 -2.696 RESID 58 (K): HA 4.267 4.267 4.323 -0.056 RESID 58 (K): C 176.710 176.710 175.948 0.762 RESID 58 (K): CA 56.742 56.742 56.030 0.712 RESID 58 (K): CB 33.027 33.027 32.703 0.325 RESID 58 (K): H 7.684 7.684 7.754 -0.070 RESID 59 (G): N 130.075 130.075 108.949 21.126 RESID 59 (G): C 175.969 175.969 172.636 3.333 RESID 59 (G): CA 46.330 46.330 45.401 0.929 RESID 59 (G): H 7.644 7.644 7.501 0.143 RESID 60 (E): N 117.714 117.714 124.250 -6.536 RESID 60 (E): HA 4.339 4.339 4.413 -0.074 RESID 60 (E): C 175.359 175.359 176.057 -0.698 RESID 60 (E): CA 55.533 55.533 57.213 -1.680 RESID 60 (E): CB 30.356 30.356 30.089 0.267 RESID 60 (E): H 8.008 8.008 8.372 -0.364 RESID 61 (V): N 120.144 120.144 123.468 -3.324 RESID 61 (V): HA 4.522 4.522 4.330 0.192 RESID 61 (V): C 176.175 176.175 175.591 0.584 RESID 61 (V): CA 61.267 61.267 61.753 -0.486 RESID 61 (V): CB 33.686 33.686 33.158 0.527 RESID 61 (V): H 7.745 7.745 8.329 -0.584 RESID 62 (S): N 126.283 126.283 114.734 11.549 RESID 62 (S): HA 4.644 4.644 4.517 0.127 RESID 62 (S): C 176.781 176.781 174.652 2.129 RESID 62 (S): CA 60.796 60.796 60.142 0.654 RESID 62 (S): CB 65.061 65.061 63.841 1.220 RESID 62 (S): H 11.396 11.396 8.549 2.847 RESID 63 (N): N 118.526 118.526 117.531 0.995 RESID 63 (N): HA 4.732 4.732 4.707 0.025 RESID 63 (N): C 172.632 172.632 174.589 -1.957 RESID 63 (N): CA 54.586 54.586 52.584 2.002 RESID 63 (N): CB 39.772 39.772 38.135 1.637 RESID 63 (N): H 10.333 10.333 8.099 2.234 RESID 64 (F): N 112.992 112.992 121.943 -8.951 RESID 64 (F): HA 4.866 4.866 4.193 0.673 RESID 64 (F): C 174.310 174.310 175.506 -1.196 RESID 64 (F): CA 56.626 56.626 58.752 -2.126 RESID 64 (F): CB 42.883 42.883 38.861 4.022 RESID 64 (F): H 6.971 6.971 7.660 -0.689 RESID 65 (D): HA 4.888 4.888 4.581 0.307 RESID 65 (D): C 175.049 175.049 175.451 -0.402 RESID 65 (D): CA 53.647 53.647 54.863 -1.216 RESID 65 (D): CB 41.367 41.367 42.060 -0.693 RESID 66 (D): N 119.568 119.568 114.908 4.660 RESID 66 (D): HA 4.861 4.861 4.753 0.108 RESID 66 (D): C 175.858 175.858 176.835 -0.977 RESID 66 (D): CA 52.663 52.663 53.178 -0.515 RESID 66 (D): CB 44.261 44.261 42.631 1.630 RESID 66 (D): H 7.413 7.413 7.465 -0.052 RESID 67 (V): N 127.826 127.826 124.607 3.219 RESID 67 (V): HA 2.982 2.982 3.620 -0.638 RESID 67 (V): C 175.173 175.173 177.677 -2.504 RESID 67 (V): CA 64.211 64.211 66.255 -2.044 RESID 67 (V): CB 30.848 30.848 31.716 -0.868 RESID 67 (V): H 8.298 8.298 8.371 -0.073 RESID 68 (E): N 120.580 120.580 119.880 0.700 RESID 68 (E): HA 4.049 4.049 4.003 0.046 RESID 68 (E): C 180.052 180.052 178.684 1.368 RESID 68 (E): CA 57.858 57.858 59.771 -1.913 RESID 68 (E): CB 27.404 27.404 29.419 -2.015 RESID 68 (E): H 7.909 7.909 8.648 -0.739 RESID 69 (E): N 121.347 121.347 119.470 1.877 RESID 69 (E): HA 3.932 3.932 4.099 -0.167 RESID 69 (E): C 179.095 179.095 178.523 0.572 RESID 69 (E): CA 58.987 58.987 58.936 0.051 RESID 69 (E): CB 29.520 29.520 29.199 0.321 RESID 69 (E): H 7.669 7.669 8.167 -0.498 RESID 70 (L): N 120.330 120.330 120.386 -0.056 RESID 70 (L): HA 2.945 2.945 3.952 -1.007 RESID 70 (L): C 177.014 177.014 179.246 -2.232 RESID 70 (L): CA 57.479 57.479 58.502 -1.023 RESID 70 (L): CB 40.244 40.244 41.329 -1.085 RESID 70 (L): H 7.184 7.184 8.268 -1.084 RESID 71 (V): N 118.625 118.625 114.789 3.836 RESID 71 (V): HA 3.070 3.070 3.703 -0.633 RESID 71 (V): C 177.049 177.049 177.991 -0.942 RESID 71 (V): CA 67.888 67.888 66.066 1.822 RESID 71 (V): CB 31.395 31.395 30.314 1.081 RESID 71 (V): H 8.262 8.262 8.669 -0.407 RESID 72 (K): N 116.770 116.770 120.362 -3.592 RESID 72 (K): HA 3.837 3.837 4.087 -0.250 RESID 72 (K): C 179.439 179.439 179.050 0.389 RESID 72 (K): CA 59.954 59.954 58.643 1.311 RESID 72 (K): CB 32.619 32.619 31.810 0.809 RESID 72 (K): H 7.791 7.791 7.856 -0.065 RESID 73 (K): N 121.221 121.221 119.293 1.928 RESID 73 (K): HA 4.216 4.216 4.148 0.068 RESID 73 (K): C 177.539 177.539 179.169 -1.630 RESID 73 (K): CA 57.324 57.324 58.534 -1.210 RESID 73 (K): CB 31.906 31.906 32.133 -0.227 RESID 73 (K): H 7.796 7.796 8.143 -0.347 RESID 74 (V): N 119.691 119.691 120.597 -0.906 RESID 74 (V): HA 3.415 3.415 3.709 -0.294 RESID 74 (V): C 177.638 177.638 177.792 -0.154 RESID 74 (V): CA 66.863 66.863 67.025 -0.162 RESID 74 (V): H 8.445 8.445 8.081 0.364 RESID 75 (V): N 120.095 120.095 117.325 2.770 RESID 75 (V): HA 3.352 3.352 3.720 -0.368 RESID 75 (V): C 177.621 177.621 177.542 0.079 RESID 75 (V): CA 67.759 67.759 65.996 1.764 RESID 75 (V): CB 29.156 29.156 31.217 -2.061 RESID 75 (V): H 8.521 8.521 8.274 0.247 RESID 76 (A): N 120.276 120.276 123.168 -2.892 RESID 76 (A): HA 4.191 4.191 3.994 0.197 RESID 76 (A): C 181.968 181.968 179.395 2.573 RESID 76 (A): CA 55.481 55.481 55.342 0.139 RESID 76 (A): CB 18.395 18.395 18.249 0.146 RESID 76 (A): H 7.839 7.839 7.825 0.014 RESID 77 (V): N 114.746 114.746 119.215 -4.469 RESID 77 (V): HA 4.018 4.018 3.813 0.205 RESID 77 (V): C 178.133 178.133 177.585 0.548 RESID 77 (V): CA 65.530 65.530 64.889 0.641 RESID 77 (V): CB 30.943 30.943 31.199 -0.256 RESID 77 (V): H 8.662 8.662 7.903 0.759 RESID 78 (C): N 119.096 119.096 118.551 0.545 RESID 78 (C): HA 3.991 3.991 4.027 -0.036 RESID 78 (C): C 177.621 177.621 176.752 0.869 RESID 78 (C): CA 64.776 64.776 62.210 2.566 RESID 78 (C): CB 27.340 27.340 27.300 0.040 RESID 78 (C): H 7.740 7.740 8.390 -0.650 RESID 79 (E): N 118.797 118.797 120.540 -1.743 RESID 79 (E): HA 4.036 4.036 4.070 -0.034 RESID 79 (E): C 179.135 179.135 178.956 0.179 RESID 79 (E): CA 58.900 58.900 58.716 0.184 RESID 79 (E): CB 29.710 29.710 29.284 0.426 RESID 79 (E): H 8.106 8.106 8.272 -0.166 RESID 80 (E): N 119.483 119.483 120.338 -0.855 RESID 80 (E): HA 3.621 3.621 4.114 -0.493 RESID 80 (E): C 177.433 177.433 177.976 -0.543 RESID 80 (E): CA 58.711 58.711 58.444 0.267 RESID 80 (E): CB 30.658 30.658 29.713 0.945 RESID 80 (E): H 8.167 8.167 8.193 -0.026 RESID 81 (L): N 117.475 117.475 118.626 -1.151 RESID 81 (L): HA 4.652 4.652 4.297 0.355 RESID 81 (L): C 177.355 177.355 176.833 0.522 RESID 81 (L): CA 54.409 54.409 54.695 -0.286 RESID 81 (L): CB 41.453 41.453 42.858 -1.405 RESID 81 (L): H 8.145 8.145 7.573 0.572 RESID 82 (G): N 127.998 127.998 107.194 20.804 RESID 82 (G): C 175.024 175.024 173.821 1.203 RESID 82 (G): CA 47.639 47.639 46.001 1.638 RESID 82 (G): H 7.218 7.218 7.624 -0.406 RESID 83 (A): N 126.068 126.068 120.798 5.270 RESID 83 (A): HA 4.501 4.501 4.592 -0.091 RESID 83 (A): C 177.567 177.567 175.401 2.166 RESID 83 (A): CA 52.104 52.104 51.411 0.693 RESID 83 (A): CB 20.574 20.574 21.820 -1.246 RESID 83 (A): H 8.202 8.202 7.477 0.725 RESID 84 (E): N 118.661 118.661 123.049 -4.388 RESID 84 (E): HA 4.252 4.252 4.781 -0.529 RESID 84 (E): C 175.915 175.915 175.379 0.536 RESID 84 (E): CA 58.671 58.671 56.374 2.297 RESID 84 (E): CB 30.666 30.666 31.638 -0.972 RESID 84 (E): H 9.004 9.004 9.048 -0.044 RESID 85 (E): N 111.162 111.162 117.107 -5.945 RESID 85 (E): HA 3.881 3.881 4.319 -0.438 RESID 85 (E): C 173.815 173.815 174.357 -0.542 RESID 85 (E): CA 53.657 53.657 56.285 -2.628 RESID 85 (E): CB 32.364 32.364 32.690 -0.326 RESID 85 (E): H 7.318 7.318 8.128 -0.810 RESID 86 (C): N 122.106 122.106 124.242 -2.136 RESID 86 (C): HA 4.078 4.078 4.798 -0.720 RESID 86 (C): C 177.088 177.088 175.830 1.258 RESID 86 (C): CA 59.470 59.470 57.391 2.079 RESID 86 (C): CB 29.441 29.441 24.796 4.645 RESID 86 (C): H 8.035 8.035 8.660 -0.625 RESID 87 (F): N 129.406 129.406 127.452 1.954 RESID 87 (F): HA 4.492 4.492 4.187 0.305 RESID 87 (F): C 176.921 176.921 176.373 0.548 RESID 87 (F): CA 59.597 59.597 59.665 -0.068 RESID 87 (F): CB 38.939 38.939 39.208 -0.269 RESID 87 (F): H 8.292 8.292 8.516 -0.224 RESID 88 (S): N 118.356 118.356 115.063 3.293 RESID 88 (S): HA 4.131 4.131 4.228 -0.097 RESID 88 (S): C 174.940 174.940 175.911 -0.971 RESID 88 (S): CA 60.832 60.832 60.572 0.260 RESID 88 (S): CB 62.143 62.143 62.412 -0.269 RESID 88 (S): H 8.436 8.436 8.390 0.046 RESID 89 (C): N 125.476 125.476 121.575 3.901 RESID 89 (C): HA 4.113 4.113 4.488 -0.375 RESID 89 (C): C 174.660 174.660 176.120 -1.460 RESID 89 (C): CA 63.763 63.763 62.026 1.737 RESID 89 (C): CB 30.435 30.435 26.846 3.589 RESID 89 (C): H 7.699 7.699 7.936 -0.237 RESID 90 (D): N 119.756 119.756 117.800 1.956 RESID 90 (D): HA 4.517 4.517 4.582 -0.065 RESID 90 (D): C 175.429 175.429 175.652 -0.223 RESID 90 (D): CA 54.042 54.042 54.424 -0.382 RESID 90 (D): CB 42.007 42.007 41.466 0.541 RESID 90 (D): H 7.569 7.569 7.777 -0.208 RESID 91 (F): N 120.531 120.531 121.091 -0.560 RESID 91 (F): HA 4.629 4.629 4.356 0.273 RESID 91 (F): C 174.893 174.893 174.720 0.173 RESID 91 (F): CA 57.260 57.260 57.760 -0.500 RESID 91 (F): CB 39.545 39.545 40.543 -0.998 RESID 91 (F): H 7.910 7.910 7.224 0.686 N HA C CA CB H RESID 18 (A): -7.678 ----- ----- -0.264 -0.121 -0.676 RESID 19 (V): ----- ----- 0.441 0.114 -0.417 ----- RESID 20 (Y): -0.704 -0.069 1.254 2.450 -0.171 -0.194 RESID 21 (I): 1.728 -0.266 -1.654 3.167 0.712 -0.079 RESID 22 (A): -0.135 0.195 -0.621 0.260 0.553 -0.061 RESID 23 (I): 3.735 0.658 2.563 -1.008 0.496 0.207 RESID 24 (E): 5.786 -0.136 0.975 -5.840 -0.225 0.460 RESID 25 (A): -2.257 0.050 0.117 -0.734 0.004 0.470 RESID 26 (G): 27.280 ----- -1.153 -0.312 ----- 0.670 RESID 27 (T): 3.001 0.048 2.806 2.233 -18.427 -0.097 RESID 28 (L): -0.150 0.640 -0.089 -1.390 1.743 -0.406 RESID 29 (A): 0.233 -0.109 -0.279 -0.331 1.962 1.061 RESID 30 (E): 0.457 0.157 1.013 -0.896 1.494 0.341 RESID 31 (C): 7.583 -0.055 -0.092 1.248 0.856 -0.306 RESID 32 (E): 1.944 -0.224 0.553 0.955 0.820 -0.013 RESID 33 (V): 6.159 -0.368 2.236 1.808 1.361 0.886 RESID 34 (H): 6.032 -0.220 -1.194 3.423 0.019 0.832 RESID 35 (E): -3.844 -0.058 2.118 0.845 0.847 -1.162 RESID 36 (G): 0.603 ----- -1.156 0.016 ----- 1.612 RESID 37 (T): -3.279 -0.053 -0.871 -0.725 -0.939 0.031 RESID 38 (Y): 1.504 0.914 0.645 -1.594 -0.377 0.043 RESID 39 (F): 0.793 0.089 0.658 -2.035 -0.678 -0.426 RESID 40 (S): -5.470 -0.110 -0.977 3.424 -0.992 1.089 RESID 41 (D): -0.129 0.448 0.397 -1.841 -1.549 -0.049 RESID 42 (S): -5.954 -0.184 1.548 -0.360 -0.656 0.466 RESID 43 (G): 16.338 ----- -1.024 0.909 ----- -0.628 RESID 44 (D): -1.522 -0.200 0.498 -0.052 -1.537 0.783 RESID 45 (I): 7.472 -0.243 -0.637 1.923 -0.411 0.232 RESID 46 (S): 2.431 0.133 1.636 0.224 -0.237 -0.221 RESID 47 (E): -0.614 0.030 1.283 0.280 -0.084 -0.575 RESID 48 (A): 1.327 -0.195 -0.685 0.242 -1.065 -0.596 RESID 49 (E): -0.366 -0.391 -0.702 1.407 0.138 0.376 RESID 50 (E): -4.105 -0.147 0.469 0.290 -0.654 0.057 RESID 51 (L): 1.147 0.267 -0.650 -0.083 -0.707 -0.448 RESID 52 (A): -2.767 -0.248 -0.671 0.497 -0.169 0.155 RESID 53 (R): -3.967 -0.346 0.710 1.156 -0.309 -0.745 RESID 54 (E): 1.592 -0.238 0.159 0.165 0.278 -0.242 RESID 55 (K): -0.399 -0.212 -0.832 1.060 0.746 0.865 RESID 56 (F): 0.601 -0.511 ----- ----- ----- -0.326 RESID 57 (E): 2.520 -0.146 0.119 0.468 -0.036 -0.303 RESID 58 (K): -2.696 -0.056 0.762 0.712 0.325 -0.070 RESID 59 (G): 21.126 ----- 3.333 0.929 ----- 0.143 RESID 60 (E): -6.536 -0.074 -0.698 -1.680 0.267 -0.364 RESID 61 (V): -3.324 0.192 0.584 -0.486 0.527 -0.584 RESID 62 (S): 11.549 0.127 2.129 0.654 1.220 2.847 RESID 63 (N): 0.995 0.025 -1.957 2.002 1.637 2.234 RESID 64 (F): -8.951 0.673 -1.196 -2.126 4.022 -0.689 RESID 65 (D): ----- 0.307 -0.402 -1.216 -0.693 ----- RESID 66 (D): 4.660 0.108 -0.977 -0.515 1.630 -0.052 RESID 67 (V): 3.219 -0.638 -2.504 -2.044 -0.868 -0.073 RESID 68 (E): 0.700 0.046 1.368 -1.913 -2.015 -0.739 RESID 69 (E): 1.877 -0.167 0.572 0.051 0.321 -0.498 RESID 70 (L): -0.056 -1.007 -2.232 -1.023 -1.085 -1.084 RESID 71 (V): 3.836 -0.633 -0.942 1.822 1.081 -0.407 RESID 72 (K): -3.592 -0.250 0.389 1.311 0.809 -0.065 RESID 73 (K): 1.928 0.068 -1.630 -1.210 -0.227 -0.347 RESID 74 (V): -0.906 -0.294 -0.154 -0.162 ----- 0.364 RESID 75 (V): 2.770 -0.368 0.079 1.764 -2.061 0.247 RESID 76 (A): -2.892 0.197 2.573 0.139 0.146 0.014 RESID 77 (V): -4.469 0.205 0.548 0.641 -0.256 0.759 RESID 78 (C): 0.545 -0.036 0.869 2.566 0.040 -0.650 RESID 79 (E): -1.743 -0.034 0.179 0.184 0.426 -0.166 RESID 80 (E): -0.855 -0.493 -0.543 0.267 0.945 -0.026 RESID 81 (L): -1.151 0.355 0.522 -0.286 -1.405 0.572 RESID 82 (G): 20.804 ----- 1.203 1.638 ----- -0.406 RESID 83 (A): 5.270 -0.091 2.166 0.693 -1.246 0.725 RESID 84 (E): -4.388 -0.529 0.536 2.297 -0.972 -0.044 RESID 85 (E): -5.945 -0.438 -0.542 -2.628 -0.326 -0.810 RESID 86 (C): -2.136 -0.720 1.258 2.079 4.645 -0.625 RESID 87 (F): 1.954 0.305 0.548 -0.068 -0.269 -0.224 RESID 88 (S): 3.293 -0.097 -0.971 0.260 -0.269 0.046 RESID 89 (C): 3.901 -0.375 -1.460 1.737 3.589 -0.237 RESID 90 (D): 1.956 -0.065 -0.223 -0.382 0.541 -0.208 RESID 91 (F): -0.560 0.273 0.173 -0.500 -0.998 0.686 DATA CS_STAT_INFO N RMS: 6.311 ppm Count: 72 Average Difference: -1.349 +/- 6.208 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 77 Average Difference: 0.044 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.247 ppm Count: 73 Average Difference: -0.193 +/- 1.241 ppm DATA CS_STAT_INFO CA RMS: 1.544 ppm Count: 73 Average Difference: -0.228 +/- 1.538 ppm DATA CS_STAT_INFO CB RMS: 2.570 ppm Count: 67 Average Difference: 0.123 +/- 2.586 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 72 Average Difference: -0.047 +/- 0.690 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 17 (E): C 178.498 178.498 177.862 0.636 RESID 18 (A): N 117.689 117.689 125.157 -7.468 RESID 18 (A): CA 55.374 55.374 55.075 0.299 RESID 18 (A): CB 18.425 18.425 17.960 0.465 RESID 18 (A): H 8.085 8.085 8.049 0.036 RESID 19 (V): C 177.450 177.450 177.380 0.070 RESID 19 (V): CA 66.812 66.812 65.660 1.152 RESID 19 (V): CB 31.269 31.269 31.121 0.148 RESID 20 (Y): N 116.865 116.865 118.214 -1.349 RESID 20 (Y): HA 4.125 4.125 4.204 -0.079 RESID 20 (Y): C 179.914 179.914 178.488 1.426 RESID 20 (Y): CA 62.330 62.330 61.255 1.075 RESID 20 (Y): CB 37.182 37.182 37.651 -0.469 RESID 20 (Y): H 8.138 8.138 8.078 0.060 RESID 21 (I): N 122.973 122.973 118.804 4.169 RESID 21 (I): HA 3.658 3.658 3.852 -0.194 RESID 21 (I): C 176.306 176.306 177.879 -1.573 RESID 21 (I): CA 66.099 66.099 63.173 2.926 RESID 21 (I): CB 37.886 37.886 36.898 0.988 RESID 21 (I): H 8.112 8.112 8.230 -0.118 RESID 22 (A): N 122.302 122.302 123.522 -1.220 RESID 22 (A): HA 3.847 3.847 4.129 -0.282 RESID 22 (A): C 179.987 179.987 179.590 0.397 RESID 22 (A): CA 55.184 55.184 55.291 -0.107 RESID 22 (A): CB 18.934 18.934 18.385 0.549 RESID 22 (A): H 7.839 7.839 8.053 -0.214 RESID 23 (I): N 119.408 119.408 118.302 1.106 RESID 23 (I): HA 4.370 4.370 3.859 0.511 RESID 23 (I): C 180.184 180.184 176.729 3.455 RESID 23 (I): CA 63.705 63.705 64.257 -0.552 RESID 23 (I): CB 38.342 38.342 37.975 0.367 RESID 23 (I): H 8.328 8.328 8.565 -0.237 RESID 24 (E): N 125.684 125.684 120.455 5.229 RESID 24 (E): HA 3.888 3.888 4.290 -0.402 RESID 24 (E): C 178.861 178.861 178.208 0.653 RESID 24 (E): CA 52.588 52.588 58.004 -5.416 RESID 24 (E): CB 29.086 29.086 28.751 0.335 RESID 24 (E): H 8.344 8.344 8.126 0.218 RESID 25 (A): N 117.589 117.589 121.478 -3.889 RESID 25 (A): HA 4.192 4.192 4.191 0.001 RESID 25 (A): C 177.866 177.866 177.915 -0.049 RESID 25 (A): CA 52.460 52.460 53.632 -1.172 RESID 25 (A): CB 19.331 19.331 18.969 0.362 RESID 25 (A): H 8.228 8.228 7.797 0.431 RESID 26 (G): N 129.923 129.923 102.022 27.901 RESID 26 (G): C 173.535 173.535 174.560 -1.025 RESID 26 (G): CA 44.787 44.787 44.954 -0.167 RESID 26 (G): H 8.189 8.189 7.535 0.654 RESID 27 (T): N 119.446 119.446 116.515 2.931 RESID 27 (T): HA 4.445 4.445 4.335 0.110 RESID 27 (T): C 176.521 176.521 174.567 1.954 RESID 27 (T): CA 66.568 66.568 65.820 0.748 RESID 27 (T): CB 51.731 51.731 70.155 -18.424 RESID 27 (T): H 7.919 7.919 8.029 -0.110 RESID 28 (L): N 119.632 119.632 117.664 1.968 RESID 28 (L): HA 5.013 5.013 4.591 0.422 RESID 28 (L): C 173.798 173.798 174.103 -0.305 RESID 28 (L): CA 52.000 52.000 53.195 -1.195 RESID 28 (L): CB 46.821 46.821 44.081 2.740 RESID 28 (L): H 7.026 7.026 7.363 -0.337 RESID 29 (A): N 121.053 121.053 118.868 2.185 RESID 29 (A): HA 4.392 4.392 4.544 -0.152 RESID 29 (A): C 173.471 173.471 174.083 -0.612 RESID 29 (A): CA 50.683 50.683 50.111 0.572 RESID 29 (A): CB 22.970 22.970 21.594 1.376 RESID 29 (A): H 8.856 8.856 7.845 1.011 RESID 30 (E): N 119.234 119.234 118.208 1.026 RESID 30 (E): HA 4.799 4.799 4.477 0.322 RESID 30 (E): C 176.292 176.292 174.955 1.337 RESID 30 (E): CA 53.461 53.461 54.654 -1.193 RESID 30 (E): CB 33.135 33.135 31.035 2.100 RESID 30 (E): H 8.244 8.244 8.042 0.202 RESID 31 (C): N 129.774 129.774 121.856 7.918 RESID 31 (C): HA 4.312 4.312 4.405 -0.093 RESID 31 (C): C 175.519 175.519 176.812 -1.293 RESID 31 (C): CA 61.544 61.544 60.410 1.134 RESID 31 (C): CB 28.588 28.588 27.018 1.570 RESID 31 (C): H 8.586 8.586 8.896 -0.310 RESID 32 (E): N 126.867 126.867 127.179 -0.312 RESID 32 (E): HA 4.089 4.089 4.221 -0.132 RESID 32 (E): C 177.061 177.061 176.298 0.763 RESID 32 (E): CA 58.728 58.728 58.071 0.657 RESID 32 (E): CB 30.433 30.433 29.653 0.780 RESID 32 (E): H 8.756 8.756 9.133 -0.377 RESID 33 (V): N 122.528 122.528 115.932 6.596 RESID 33 (V): HA 3.818 3.818 4.164 -0.346 RESID 33 (V): C 176.434 176.434 174.800 1.634 RESID 33 (V): CA 64.132 64.132 61.982 2.150 RESID 33 (V): CB 33.744 33.744 32.918 0.826 RESID 33 (V): H 8.935 8.935 7.848 1.087 RESID 34 (H): N 126.015 126.015 120.928 5.087 RESID 34 (H): HA 4.575 4.575 4.850 -0.275 RESID 34 (H): C 173.077 173.077 173.903 -0.826 RESID 34 (H): CA 56.635 56.635 53.687 2.948 RESID 34 (H): CB 28.789 28.789 29.235 -0.446 RESID 34 (H): H 8.834 8.834 7.545 1.289 RESID 35 (E): N 122.059 122.059 125.213 -3.154 RESID 35 (E): HA 4.097 4.097 4.233 -0.136 RESID 35 (E): C 178.839 178.839 176.933 1.906 RESID 35 (E): CA 58.068 58.068 57.203 0.865 RESID 35 (E): CB 29.733 29.733 29.485 0.248 RESID 35 (E): H 7.643 7.643 8.763 -1.120 RESID 36 (G): N 114.969 114.969 113.648 1.321 RESID 36 (G): C 173.165 173.165 174.327 -1.162 RESID 36 (G): CA 44.986 44.986 45.022 -0.036 RESID 36 (G): H 10.615 10.615 8.824 1.791 RESID 37 (T): N 116.476 116.476 118.057 -1.581 RESID 37 (T): HA 4.466 4.466 4.608 -0.142 RESID 37 (T): C 172.121 172.121 173.121 -1.000 RESID 37 (T): CA 62.490 62.490 62.577 -0.087 RESID 37 (T): CB 68.752 68.752 69.746 -0.994 RESID 37 (T): H 7.669 7.669 7.642 0.027 RESID 38 (Y): N 124.951 124.951 123.507 1.444 RESID 38 (Y): HA 5.635 5.635 4.691 0.944 RESID 38 (Y): C 174.538 174.538 173.751 0.787 RESID 38 (Y): CA 56.001 56.001 57.871 -1.871 RESID 38 (Y): CB 42.611 42.611 42.941 -0.330 RESID 38 (Y): H 8.622 8.622 8.613 0.009 RESID 39 (F): N 115.194 115.194 115.377 -0.183 RESID 39 (F): HA 5.084 5.084 5.004 0.080 RESID 39 (F): C 173.379 173.379 172.520 0.859 RESID 39 (F): CA 55.938 55.938 58.028 -2.090 RESID 39 (F): CB 39.220 39.220 39.941 -0.721 RESID 39 (F): H 8.483 8.483 8.877 -0.394 RESID 40 (S): N 114.429 114.429 118.843 -4.414 RESID 40 (S): HA 4.341 4.341 4.560 -0.219 RESID 40 (S): C 173.355 173.355 174.656 -1.301 RESID 40 (S): CA 60.726 60.726 56.792 3.934 RESID 40 (S): CB 63.544 63.544 64.967 -1.423 RESID 40 (S): H 9.519 9.519 8.634 0.885 RESID 41 (D): N 125.551 125.551 123.136 2.415 RESID 41 (D): HA 4.913 4.913 4.536 0.377 RESID 41 (D): C 176.230 176.230 176.161 0.069 RESID 41 (D): CA 53.739 53.739 55.512 -1.773 RESID 41 (D): CB 39.725 39.725 40.835 -1.110 RESID 41 (D): H 8.431 8.431 8.814 -0.383 RESID 42 (S): N 114.674 114.674 119.486 -4.812 RESID 42 (S): HA 4.370 4.370 4.441 -0.071 RESID 42 (S): C 177.229 177.229 175.663 1.566 RESID 42 (S): CA 59.770 59.770 59.283 0.487 RESID 42 (S): CB 62.951 62.951 63.629 -0.678 RESID 42 (S): H 9.001 9.001 8.011 0.990 RESID 43 (G): N 130.573 130.573 115.171 15.402 RESID 43 (G): C 172.823 172.823 173.822 -0.999 RESID 43 (G): CA 45.829 45.829 45.070 0.759 RESID 43 (G): H 8.261 8.261 9.130 -0.869 RESID 44 (D): N 120.029 120.029 121.667 -1.638 RESID 44 (D): HA 4.741 4.741 5.035 -0.294 RESID 44 (D): C 176.327 176.327 175.913 0.414 RESID 44 (D): CA 53.309 53.309 53.724 -0.415 RESID 44 (D): CB 40.067 40.067 42.045 -1.978 RESID 44 (D): H 8.583 8.583 7.899 0.684 RESID 45 (I): N 129.584 129.584 120.095 9.489 RESID 45 (I): HA 3.691 3.691 4.105 -0.414 RESID 45 (I): C 177.352 177.352 177.379 -0.027 RESID 45 (I): CA 64.967 64.967 63.538 1.429 RESID 45 (I): CB 37.813 37.813 38.556 -0.743 RESID 45 (I): H 8.589 8.589 8.084 0.505 RESID 46 (S): N 117.808 117.808 116.108 1.700 RESID 46 (S): HA 4.338 4.338 4.087 0.251 RESID 46 (S): C 177.116 177.116 176.654 0.462 RESID 46 (S): CA 61.744 61.744 61.380 0.364 RESID 46 (S): CB 62.502 62.502 62.126 0.376 RESID 46 (S): H 8.275 8.275 8.302 -0.027 RESID 47 (E): N 121.839 121.839 123.016 -1.177 RESID 47 (E): HA 4.042 4.042 4.083 -0.041 RESID 47 (E): C 178.981 178.981 178.278 0.703 RESID 47 (E): CA 59.418 59.418 59.164 0.254 RESID 47 (E): CB 29.258 29.258 29.430 -0.172 RESID 47 (E): H 7.372 7.372 7.971 -0.599 RESID 48 (A): N 122.935 122.935 122.451 0.484 RESID 48 (A): HA 3.861 3.861 4.032 -0.171 RESID 48 (A): C 178.641 178.641 179.810 -1.169 RESID 48 (A): CA 55.325 55.325 55.308 0.017 RESID 48 (A): CB 17.392 17.392 18.253 -0.861 RESID 48 (A): H 6.925 6.925 7.654 -0.729 RESID 49 (E): N 118.249 118.249 119.034 -0.785 RESID 49 (E): HA 3.613 3.613 4.002 -0.389 RESID 49 (E): C 177.879 177.879 179.561 -1.682 RESID 49 (E): CA 60.322 60.322 58.828 1.494 RESID 49 (E): CB 28.868 28.868 28.578 0.290 RESID 49 (E): H 8.288 8.288 7.774 0.514 RESID 50 (E): N 117.450 117.450 119.930 -2.480 RESID 50 (E): HA 3.922 3.922 4.082 -0.160 RESID 50 (E): C 179.532 179.532 179.185 0.347 RESID 50 (E): CA 59.753 59.753 58.891 0.862 RESID 50 (E): CB 29.028 29.028 29.617 -0.590 RESID 50 (E): H 8.108 8.108 8.195 -0.087 RESID 51 (L): N 120.169 120.169 121.665 -1.496 RESID 51 (L): HA 4.307 4.307 4.281 0.026 RESID 51 (L): C 178.285 178.285 178.696 -0.411 RESID 51 (L): CA 57.438 57.438 57.681 -0.243 RESID 51 (L): CB 40.766 40.766 42.012 -1.246 RESID 51 (L): H 7.835 7.835 8.376 -0.541 RESID 52 (A): N 121.167 121.167 121.819 -0.652 RESID 52 (A): HA 3.795 3.795 4.075 -0.280 RESID 52 (A): C 178.611 178.611 179.196 -0.585 RESID 52 (A): CA 55.647 55.647 55.208 0.439 RESID 52 (A): CB 18.176 18.176 18.537 -0.361 RESID 52 (A): H 8.286 8.286 8.545 -0.259 RESID 53 (R): N 115.092 115.092 119.696 -4.604 RESID 53 (R): HA 3.727 3.727 4.399 -0.672 RESID 53 (R): C 179.136 179.136 178.087 1.049 RESID 53 (R): CA 60.608 60.608 59.703 0.905 RESID 53 (R): CB 29.520 29.520 29.998 -0.478 RESID 53 (R): H 7.957 7.957 8.492 -0.535 RESID 54 (E): N 122.263 122.263 118.681 3.582 RESID 54 (E): HA 4.064 4.064 3.885 0.179 RESID 54 (E): C 179.159 179.159 178.538 0.621 RESID 54 (E): CA 59.418 59.418 58.411 1.007 RESID 54 (E): CB 29.888 29.888 29.111 0.777 RESID 54 (E): H 8.089 8.089 8.333 -0.244 RESID 55 (K): N 118.511 118.511 121.179 -2.668 RESID 55 (K): HA 3.810 3.810 4.012 -0.202 RESID 55 (K): C 179.078 179.078 178.506 0.572 RESID 55 (K): CA 59.810 59.810 58.566 1.244 RESID 55 (K): CB 32.743 32.743 31.990 0.753 RESID 55 (K): H 9.118 9.118 7.926 1.192 RESID 56 (F): N 119.918 119.918 115.818 4.100 RESID 56 (F): HA 3.862 3.862 4.519 -0.657 RESID 56 (F): H 8.456 8.456 8.340 0.116 RESID 57 (E): N 121.819 121.819 119.763 2.056 RESID 57 (E): HA 4.128 4.128 3.941 0.187 RESID 57 (E): C 177.889 177.889 177.591 0.298 RESID 57 (E): CA 59.238 59.238 58.027 1.211 RESID 57 (E): CB 29.483 29.483 28.116 1.367 RESID 57 (E): H 8.153 8.153 7.054 1.099 RESID 58 (K): N 115.784 115.784 117.917 -2.133 RESID 58 (K): HA 4.267 4.267 4.209 0.058 RESID 58 (K): C 176.710 176.710 176.714 -0.004 RESID 58 (K): CA 56.742 56.742 56.861 -0.119 RESID 58 (K): CB 33.027 33.027 33.166 -0.139 RESID 58 (K): H 7.684 7.684 7.943 -0.259 RESID 59 (G): N 130.075 130.075 107.352 22.723 RESID 59 (G): C 175.969 175.969 173.141 2.828 RESID 59 (G): CA 46.330 46.330 45.449 0.881 RESID 59 (G): H 7.644 7.644 7.689 -0.045 RESID 60 (E): N 117.714 117.714 118.901 -1.187 RESID 60 (E): HA 4.339 4.339 4.791 -0.452 RESID 60 (E): C 175.359 175.359 175.095 0.264 RESID 60 (E): CA 55.533 55.533 55.282 0.251 RESID 60 (E): CB 30.356 30.356 33.023 -2.667 RESID 60 (E): H 8.008 8.008 8.253 -0.245 RESID 61 (V): N 120.144 120.144 121.365 -1.221 RESID 61 (V): HA 4.522 4.522 4.389 0.133 RESID 61 (V): C 176.175 176.175 174.701 1.474 RESID 61 (V): CA 61.267 61.267 61.785 -0.518 RESID 61 (V): CB 33.686 33.686 35.358 -1.671 RESID 61 (V): H 7.745 7.745 8.274 -0.529 RESID 62 (S): N 126.283 126.283 122.830 3.453 RESID 62 (S): HA 4.644 4.644 4.695 -0.051 RESID 62 (S): C 176.781 176.781 175.038 1.743 RESID 62 (S): CA 60.796 60.796 59.013 1.783 RESID 62 (S): CB 65.061 65.061 63.562 1.500 RESID 62 (S): H 11.396 11.396 8.687 2.709 RESID 63 (N): N 118.526 118.526 118.945 -0.419 RESID 63 (N): HA 4.732 4.732 4.458 0.274 RESID 63 (N): C 172.632 172.632 175.596 -2.964 RESID 63 (N): CA 54.586 54.586 53.874 0.712 RESID 63 (N): CB 39.772 39.772 37.735 2.037 RESID 63 (N): H 10.333 10.333 8.158 2.175 RESID 64 (F): N 112.992 112.992 118.300 -5.308 RESID 64 (F): HA 4.866 4.866 4.207 0.659 RESID 64 (F): C 174.310 174.310 173.430 0.880 RESID 64 (F): CA 56.626 56.626 59.109 -2.483 RESID 64 (F): CB 42.883 42.883 37.923 4.960 RESID 64 (F): H 6.971 6.971 8.085 -1.114 RESID 65 (D): HA 4.888 4.888 4.608 0.280 RESID 65 (D): C 175.049 175.049 174.109 0.940 RESID 65 (D): CA 53.647 53.647 52.313 1.334 RESID 65 (D): CB 41.367 41.367 44.063 -2.696 RESID 66 (D): N 119.568 119.568 120.498 -0.930 RESID 66 (D): HA 4.861 4.861 4.466 0.395 RESID 66 (D): C 175.858 175.858 178.078 -2.220 RESID 66 (D): CA 52.663 52.663 54.804 -2.141 RESID 66 (D): CB 44.261 44.261 41.833 2.428 RESID 66 (D): H 7.413 7.413 8.513 -1.100 RESID 67 (V): N 127.826 127.826 123.893 3.933 RESID 67 (V): HA 2.982 2.982 3.739 -0.757 RESID 67 (V): C 175.173 175.173 177.315 -2.142 RESID 67 (V): CA 64.211 64.211 65.999 -1.788 RESID 67 (V): CB 30.848 30.848 32.251 -1.403 RESID 67 (V): H 8.298 8.298 8.478 -0.180 RESID 68 (E): N 120.580 120.580 118.657 1.923 RESID 68 (E): HA 4.049 4.049 4.063 -0.014 RESID 68 (E): C 180.052 180.052 178.748 1.304 RESID 68 (E): CA 57.858 57.858 60.227 -2.369 RESID 68 (E): CB 27.404 27.404 29.243 -1.839 RESID 68 (E): H 7.909 7.909 8.817 -0.908 RESID 69 (E): N 121.347 121.347 120.500 0.847 RESID 69 (E): HA 3.932 3.932 4.093 -0.161 RESID 69 (E): C 179.095 179.095 178.864 0.231 RESID 69 (E): CA 58.987 58.987 58.801 0.186 RESID 69 (E): CB 29.520 29.520 29.448 0.072 RESID 69 (E): H 7.669 7.669 8.102 -0.433 RESID 70 (L): N 120.330 120.330 120.726 -0.396 RESID 70 (L): HA 2.945 2.945 3.933 -0.988 RESID 70 (L): C 177.014 177.014 178.723 -1.709 RESID 70 (L): CA 57.479 57.479 57.966 -0.487 RESID 70 (L): CB 40.244 40.244 41.962 -1.718 RESID 70 (L): H 7.184 7.184 7.915 -0.731 RESID 71 (V): N 118.625 118.625 116.535 2.090 RESID 71 (V): HA 3.070 3.070 3.652 -0.582 RESID 71 (V): C 177.049 177.049 177.993 -0.944 RESID 71 (V): CA 67.888 67.888 66.097 1.791 RESID 71 (V): CB 31.395 31.395 30.618 0.777 RESID 71 (V): H 8.262 8.262 8.512 -0.250 RESID 72 (K): N 116.770 116.770 119.461 -2.691 RESID 72 (K): HA 3.837 3.837 3.970 -0.133 RESID 72 (K): C 179.439 179.439 179.007 0.432 RESID 72 (K): CA 59.954 59.954 59.603 0.351 RESID 72 (K): CB 32.619 32.619 31.849 0.770 RESID 72 (K): H 7.791 7.791 8.150 -0.359 RESID 73 (K): N 121.221 121.221 119.180 2.041 RESID 73 (K): HA 4.216 4.216 4.113 0.103 RESID 73 (K): C 177.539 177.539 178.753 -1.214 RESID 73 (K): CA 57.324 57.324 58.342 -1.018 RESID 73 (K): CB 31.906 31.906 32.117 -0.211 RESID 73 (K): H 7.796 7.796 7.666 0.130 RESID 74 (V): N 119.691 119.691 120.703 -1.012 RESID 74 (V): HA 3.415 3.415 3.769 -0.354 RESID 74 (V): C 177.638 177.638 178.037 -0.399 RESID 74 (V): CA 66.863 66.863 66.857 0.006 RESID 74 (V): H 8.445 8.445 8.376 0.069 RESID 75 (V): N 120.095 120.095 120.744 -0.649 RESID 75 (V): HA 3.352 3.352 4.022 -0.670 RESID 75 (V): C 177.621 177.621 177.239 0.382 RESID 75 (V): CA 67.759 67.759 64.799 2.960 RESID 75 (V): CB 29.156 29.156 31.307 -2.151 RESID 75 (V): H 8.521 8.521 8.531 -0.010 RESID 76 (A): N 120.276 120.276 122.873 -2.597 RESID 76 (A): HA 4.191 4.191 4.033 0.158 RESID 76 (A): C 181.968 181.968 179.626 2.342 RESID 76 (A): CA 55.481 55.481 55.419 0.062 RESID 76 (A): CB 18.395 18.395 18.075 0.320 RESID 76 (A): H 7.839 7.839 7.818 0.021 RESID 77 (V): N 114.746 114.746 119.189 -4.443 RESID 77 (V): HA 4.018 4.018 3.564 0.454 RESID 77 (V): C 178.133 178.133 177.575 0.558 RESID 77 (V): CA 65.530 65.530 65.345 0.185 RESID 77 (V): CB 30.943 30.943 31.692 -0.749 RESID 77 (V): H 8.662 8.662 7.825 0.837 RESID 78 (C): N 119.096 119.096 118.023 1.073 RESID 78 (C): HA 3.991 3.991 3.891 0.100 RESID 78 (C): C 177.621 177.621 176.762 0.859 RESID 78 (C): CA 64.776 64.776 63.752 1.024 RESID 78 (C): CB 27.340 27.340 27.328 0.012 RESID 78 (C): H 7.740 7.740 8.389 -0.649 RESID 79 (E): N 118.797 118.797 117.454 1.343 RESID 79 (E): HA 4.036 4.036 4.140 -0.104 RESID 79 (E): C 179.135 179.135 179.312 -0.177 RESID 79 (E): CA 58.900 58.900 58.856 0.044 RESID 79 (E): CB 29.710 29.710 29.214 0.496 RESID 79 (E): H 8.106 8.106 8.277 -0.171 RESID 80 (E): N 119.483 119.483 120.480 -0.997 RESID 80 (E): HA 3.621 3.621 4.135 -0.514 RESID 80 (E): C 177.433 177.433 178.023 -0.590 RESID 80 (E): CA 58.711 58.711 58.572 0.139 RESID 80 (E): CB 30.658 30.658 29.558 1.099 RESID 80 (E): H 8.167 8.167 8.088 0.079 RESID 81 (L): N 117.475 117.475 117.840 -0.365 RESID 81 (L): HA 4.652 4.652 4.334 0.318 RESID 81 (L): C 177.355 177.355 177.324 0.031 RESID 81 (L): CA 54.409 54.409 55.551 -1.143 RESID 81 (L): CB 41.453 41.453 42.312 -0.859 RESID 81 (L): H 8.145 8.145 7.782 0.363 RESID 82 (G): N 127.998 127.998 107.452 20.546 RESID 82 (G): C 175.024 175.024 173.893 1.131 RESID 82 (G): CA 47.639 47.639 46.003 1.636 RESID 82 (G): H 7.218 7.218 7.489 -0.271 RESID 83 (A): N 126.068 126.068 121.342 4.726 RESID 83 (A): HA 4.501 4.501 4.773 -0.272 RESID 83 (A): C 177.567 177.567 176.069 1.498 RESID 83 (A): CA 52.104 52.104 51.064 1.040 RESID 83 (A): CB 20.574 20.574 21.161 -0.587 RESID 83 (A): H 8.202 8.202 7.668 0.534 RESID 84 (E): N 118.661 118.661 122.212 -3.551 RESID 84 (E): HA 4.252 4.252 4.797 -0.545 RESID 84 (E): C 175.915 175.915 175.214 0.701 RESID 84 (E): CA 58.671 58.671 55.714 2.957 RESID 84 (E): CB 30.666 30.666 30.750 -0.084 RESID 84 (E): H 9.004 9.004 9.022 -0.018 RESID 85 (E): N 111.162 111.162 115.115 -3.953 RESID 85 (E): HA 3.881 3.881 4.187 -0.306 RESID 85 (E): C 173.815 173.815 173.802 0.013 RESID 85 (E): CA 53.657 53.657 55.610 -1.953 RESID 85 (E): CB 32.364 32.364 30.894 1.470 RESID 85 (E): H 7.318 7.318 8.102 -0.784 RESID 86 (C): N 122.106 122.106 121.670 0.436 RESID 86 (C): HA 4.078 4.078 4.748 -0.670 RESID 86 (C): C 177.088 177.088 175.656 1.432 RESID 86 (C): CA 59.470 59.470 57.430 2.040 RESID 86 (C): CB 29.441 29.441 24.487 4.954 RESID 86 (C): H 8.035 8.035 8.542 -0.507 RESID 87 (F): N 129.406 129.406 126.027 3.379 RESID 87 (F): HA 4.492 4.492 4.213 0.279 RESID 87 (F): C 176.921 176.921 177.204 -0.283 RESID 87 (F): CA 59.597 59.597 60.932 -1.335 RESID 87 (F): CB 38.939 38.939 38.463 0.476 RESID 87 (F): H 8.292 8.292 8.278 0.014 RESID 88 (S): N 118.356 118.356 115.883 2.473 RESID 88 (S): HA 4.131 4.131 4.326 -0.195 RESID 88 (S): C 174.940 174.940 176.586 -1.646 RESID 88 (S): CA 60.832 60.832 60.878 -0.046 RESID 88 (S): CB 62.143 62.143 61.853 0.290 RESID 88 (S): H 8.436 8.436 8.387 0.049 RESID 89 (C): N 125.476 125.476 119.971 5.505 RESID 89 (C): HA 4.113 4.113 4.465 -0.352 RESID 89 (C): C 174.660 174.660 175.932 -1.272 RESID 89 (C): CA 63.763 63.763 61.246 2.517 RESID 89 (C): CB 30.435 30.435 27.089 3.346 RESID 89 (C): H 7.699 7.699 8.004 -0.305 RESID 90 (D): N 119.756 119.756 117.977 1.779 RESID 90 (D): HA 4.517 4.517 4.691 -0.174 RESID 90 (D): C 175.429 175.429 176.092 -0.663 RESID 90 (D): CA 54.042 54.042 53.028 1.014 RESID 90 (D): CB 42.007 42.007 40.126 1.881 RESID 90 (D): H 7.569 7.569 8.052 -0.483 RESID 91 (F): N 120.531 120.531 122.579 -2.048 RESID 91 (F): HA 4.629 4.629 4.340 0.289 RESID 91 (F): C 174.893 174.893 174.421 0.472 RESID 91 (F): CA 57.260 57.260 59.105 -1.845 RESID 91 (F): CB 39.545 39.545 39.945 -0.400 RESID 91 (F): H 7.910 7.910 8.017 -0.107 N HA C CA CB H RESID 18 (A): -7.468 ----- ----- 0.299 0.465 0.036 RESID 19 (V): ----- ----- 0.070 1.152 0.148 ----- RESID 20 (Y): -1.349 -0.079 1.426 1.075 -0.469 0.060 RESID 21 (I): 4.169 -0.194 -1.573 2.926 0.988 -0.118 RESID 22 (A): -1.220 -0.282 0.397 -0.107 0.549 -0.214 RESID 23 (I): 1.106 0.511 3.455 -0.552 0.367 -0.237 RESID 24 (E): 5.229 -0.402 0.653 -5.416 0.335 0.218 RESID 25 (A): -3.889 0.001 -0.049 -1.172 0.362 0.431 RESID 26 (G): 27.901 ----- -1.025 -0.167 ----- 0.654 RESID 27 (T): 2.931 0.110 1.954 0.748 -18.424 -0.110 RESID 28 (L): 1.968 0.422 -0.305 -1.195 2.740 -0.337 RESID 29 (A): 2.185 -0.152 -0.612 0.572 1.376 1.011 RESID 30 (E): 1.026 0.322 1.337 -1.193 2.100 0.202 RESID 31 (C): 7.918 -0.093 -1.293 1.134 1.570 -0.310 RESID 32 (E): -0.312 -0.132 0.763 0.657 0.780 -0.377 RESID 33 (V): 6.596 -0.346 1.634 2.150 0.826 1.087 RESID 34 (H): 5.087 -0.275 -0.826 2.948 -0.446 1.289 RESID 35 (E): -3.154 -0.136 1.906 0.865 0.248 -1.120 RESID 36 (G): 1.321 ----- -1.162 -0.036 ----- 1.791 RESID 37 (T): -1.581 -0.142 -1.000 -0.087 -0.994 0.027 RESID 38 (Y): 1.444 0.944 0.787 -1.871 -0.330 0.009 RESID 39 (F): -0.183 0.080 0.859 -2.090 -0.721 -0.394 RESID 40 (S): -4.414 -0.219 -1.301 3.934 -1.423 0.885 RESID 41 (D): 2.415 0.377 0.069 -1.773 -1.110 -0.383 RESID 42 (S): -4.812 -0.071 1.566 0.487 -0.678 0.990 RESID 43 (G): 15.402 ----- -0.999 0.759 ----- -0.869 RESID 44 (D): -1.638 -0.294 0.414 -0.415 -1.978 0.684 RESID 45 (I): 9.489 -0.414 -0.027 1.429 -0.743 0.505 RESID 46 (S): 1.700 0.251 0.462 0.364 0.376 -0.027 RESID 47 (E): -1.177 -0.041 0.703 0.254 -0.172 -0.599 RESID 48 (A): 0.484 -0.171 -1.169 0.017 -0.861 -0.729 RESID 49 (E): -0.785 -0.389 -1.682 1.494 0.290 0.514 RESID 50 (E): -2.480 -0.160 0.347 0.862 -0.590 -0.087 RESID 51 (L): -1.496 0.026 -0.411 -0.243 -1.246 -0.541 RESID 52 (A): -0.652 -0.280 -0.585 0.439 -0.361 -0.259 RESID 53 (R): -4.604 -0.672 1.049 0.905 -0.478 -0.535 RESID 54 (E): 3.582 0.179 0.621 1.007 0.777 -0.244 RESID 55 (K): -2.668 -0.202 0.572 1.244 0.753 1.192 RESID 56 (F): 4.100 -0.657 ----- ----- ----- 0.116 RESID 57 (E): 2.056 0.187 0.298 1.211 1.367 1.099 RESID 58 (K): -2.133 0.058 -0.004 -0.119 -0.139 -0.259 RESID 59 (G): 22.723 ----- 2.828 0.881 ----- -0.045 RESID 60 (E): -1.187 -0.452 0.264 0.251 -2.667 -0.245 RESID 61 (V): -1.221 0.133 1.474 -0.518 -1.671 -0.529 RESID 62 (S): 3.453 -0.051 1.743 1.783 1.500 2.709 RESID 63 (N): -0.419 0.274 -2.964 0.712 2.037 2.175 RESID 64 (F): -5.308 0.659 0.880 -2.483 4.960 -1.114 RESID 65 (D): ----- 0.280 0.940 1.334 -2.696 ----- RESID 66 (D): -0.930 0.395 -2.220 -2.141 2.428 -1.100 RESID 67 (V): 3.933 -0.757 -2.142 -1.788 -1.403 -0.180 RESID 68 (E): 1.923 -0.014 1.304 -2.369 -1.839 -0.908 RESID 69 (E): 0.847 -0.161 0.231 0.186 0.072 -0.433 RESID 70 (L): -0.396 -0.988 -1.709 -0.487 -1.718 -0.731 RESID 71 (V): 2.090 -0.582 -0.944 1.791 0.777 -0.250 RESID 72 (K): -2.691 -0.133 0.432 0.351 0.770 -0.359 RESID 73 (K): 2.041 0.103 -1.214 -1.018 -0.211 0.130 RESID 74 (V): -1.012 -0.354 -0.399 0.006 ----- 0.069 RESID 75 (V): -0.649 -0.670 0.382 2.960 -2.151 -0.010 RESID 76 (A): -2.597 0.158 2.342 0.062 0.320 0.021 RESID 77 (V): -4.443 0.454 0.558 0.185 -0.749 0.837 RESID 78 (C): 1.073 0.100 0.859 1.024 0.012 -0.649 RESID 79 (E): 1.343 -0.104 -0.177 0.044 0.496 -0.171 RESID 80 (E): -0.997 -0.514 -0.590 0.139 1.099 0.079 RESID 81 (L): -0.365 0.318 0.031 -1.143 -0.859 0.363 RESID 82 (G): 20.546 ----- 1.131 1.636 ----- -0.271 RESID 83 (A): 4.726 -0.272 1.498 1.040 -0.587 0.534 RESID 84 (E): -3.551 -0.545 0.701 2.957 -0.084 -0.018 RESID 85 (E): -3.953 -0.306 0.013 -1.953 1.470 -0.784 RESID 86 (C): 0.436 -0.670 1.432 2.040 4.954 -0.507 RESID 87 (F): 3.379 0.279 -0.283 -1.335 0.476 0.014 RESID 88 (S): 2.473 -0.195 -1.646 -0.046 0.290 0.049 RESID 89 (C): 5.505 -0.352 -1.272 2.517 3.346 -0.305 RESID 90 (D): 1.779 -0.174 -0.663 1.014 1.881 -0.483 RESID 91 (F): -2.048 0.289 0.472 -1.845 -0.400 -0.107 DATA CS_STAT_INFO N RMS: 6.102 ppm Count: 72 Average Difference: -1.508 +/- 5.954 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 77 Average Difference: 0.065 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.222 ppm Count: 73 Average Difference: -0.154 +/- 1.221 ppm DATA CS_STAT_INFO CA RMS: 1.546 ppm Count: 73 Average Difference: -0.251 +/- 1.536 ppm DATA CS_STAT_INFO CB RMS: 2.701 ppm Count: 67 Average Difference: 0.073 +/- 2.721 ppm DATA CS_STAT_INFO HN RMS: 0.718 ppm Count: 72 Average Difference: -0.039 +/- 0.722 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 17 (E): C 178.498 178.498 177.059 1.439 RESID 18 (A): N 117.689 117.689 125.165 -7.476 RESID 18 (A): CA 55.374 55.374 54.781 0.593 RESID 18 (A): CB 18.425 18.425 18.032 0.393 RESID 18 (A): H 8.085 8.085 8.141 -0.056 RESID 19 (V): C 177.450 177.450 177.102 0.348 RESID 19 (V): CA 66.812 66.812 66.100 0.712 RESID 19 (V): CB 31.269 31.269 31.751 -0.482 RESID 20 (Y): N 116.865 116.865 118.179 -1.314 RESID 20 (Y): HA 4.125 4.125 4.173 -0.048 RESID 20 (Y): C 179.914 179.914 178.345 1.569 RESID 20 (Y): CA 62.330 62.330 60.225 2.105 RESID 20 (Y): CB 37.182 37.182 37.560 -0.378 RESID 20 (Y): H 8.138 8.138 8.222 -0.084 RESID 21 (I): N 122.973 122.973 120.139 2.834 RESID 21 (I): HA 3.658 3.658 3.699 -0.041 RESID 21 (I): C 176.306 176.306 177.838 -1.532 RESID 21 (I): CA 66.099 66.099 63.096 3.003 RESID 21 (I): CB 37.886 37.886 37.093 0.793 RESID 21 (I): H 8.112 8.112 8.079 0.033 RESID 22 (A): N 122.302 122.302 122.541 -0.239 RESID 22 (A): HA 3.847 3.847 3.980 -0.133 RESID 22 (A): C 179.987 179.987 179.869 0.118 RESID 22 (A): CA 55.184 55.184 55.166 0.018 RESID 22 (A): CB 18.934 18.934 18.614 0.320 RESID 22 (A): H 7.839 7.839 7.958 -0.119 RESID 23 (I): N 119.408 119.408 113.874 5.534 RESID 23 (I): HA 4.370 4.370 3.800 0.570 RESID 23 (I): C 180.184 180.184 176.861 3.323 RESID 23 (I): CA 63.705 63.705 64.155 -0.450 RESID 23 (I): CB 38.342 38.342 37.943 0.399 RESID 23 (I): H 8.328 8.328 8.418 -0.090 RESID 24 (E): N 125.684 125.684 119.851 5.833 RESID 24 (E): HA 3.888 3.888 4.194 -0.306 RESID 24 (E): C 178.861 178.861 177.599 1.262 RESID 24 (E): CA 52.588 52.588 56.489 -3.901 RESID 24 (E): CB 29.086 29.086 29.619 -0.533 RESID 24 (E): H 8.344 8.344 7.860 0.484 RESID 25 (A): N 117.589 117.589 120.552 -2.963 RESID 25 (A): HA 4.192 4.192 4.199 -0.007 RESID 25 (A): C 177.866 177.866 177.163 0.703 RESID 25 (A): CA 52.460 52.460 53.032 -0.572 RESID 25 (A): CB 19.331 19.331 18.956 0.375 RESID 25 (A): H 8.228 8.228 7.829 0.399 RESID 26 (G): N 129.923 129.923 102.644 27.279 RESID 26 (G): C 173.535 173.535 175.380 -1.845 RESID 26 (G): CA 44.787 44.787 45.172 -0.385 RESID 26 (G): H 8.189 8.189 7.433 0.756 RESID 27 (T): N 119.446 119.446 117.033 2.413 RESID 27 (T): HA 4.445 4.445 4.069 0.376 RESID 27 (T): C 176.521 176.521 174.618 1.903 RESID 27 (T): CA 66.568 66.568 66.550 0.018 RESID 27 (T): CB 51.731 51.731 69.454 -17.723 RESID 27 (T): H 7.919 7.919 7.725 0.194 RESID 28 (L): N 119.632 119.632 114.915 4.717 RESID 28 (L): HA 5.013 5.013 4.566 0.447 RESID 28 (L): C 173.798 173.798 173.908 -0.110 RESID 28 (L): CA 52.000 52.000 53.048 -1.048 RESID 28 (L): CB 46.821 46.821 44.195 2.626 RESID 28 (L): H 7.026 7.026 7.420 -0.394 RESID 29 (A): N 121.053 121.053 120.331 0.722 RESID 29 (A): HA 4.392 4.392 4.661 -0.269 RESID 29 (A): C 173.471 173.471 174.450 -0.979 RESID 29 (A): CA 50.683 50.683 50.268 0.415 RESID 29 (A): CB 22.970 22.970 20.945 2.025 RESID 29 (A): H 8.856 8.856 7.741 1.115 RESID 30 (E): N 119.234 119.234 118.979 0.255 RESID 30 (E): HA 4.799 4.799 4.239 0.560 RESID 30 (E): C 176.292 176.292 174.909 1.383 RESID 30 (E): CA 53.461 53.461 54.288 -0.827 RESID 30 (E): CB 33.135 33.135 31.391 1.744 RESID 30 (E): H 8.244 8.244 7.939 0.305 RESID 31 (C): N 129.774 129.774 121.856 7.918 RESID 31 (C): HA 4.312 4.312 4.588 -0.276 RESID 31 (C): C 175.519 175.519 175.526 -0.007 RESID 31 (C): CA 61.544 61.544 59.305 2.239 RESID 31 (C): CB 28.588 28.588 28.599 -0.011 RESID 31 (C): H 8.586 8.586 8.273 0.313 RESID 32 (E): N 126.867 126.867 123.823 3.044 RESID 32 (E): HA 4.089 4.089 4.305 -0.216 RESID 32 (E): C 177.061 177.061 175.676 1.385 RESID 32 (E): CA 58.728 58.728 57.211 1.517 RESID 32 (E): CB 30.433 30.433 29.224 1.209 RESID 32 (E): H 8.756 8.756 8.835 -0.079 RESID 33 (V): N 122.528 122.528 115.941 6.587 RESID 33 (V): HA 3.818 3.818 3.990 -0.172 RESID 33 (V): C 176.434 176.434 175.321 1.113 RESID 33 (V): CA 64.132 64.132 62.495 1.637 RESID 33 (V): CB 33.744 33.744 32.525 1.219 RESID 33 (V): H 8.935 8.935 7.627 1.308 RESID 34 (H): N 126.015 126.015 117.422 8.593 RESID 34 (H): HA 4.575 4.575 4.897 -0.322 RESID 34 (H): C 173.077 173.077 174.391 -1.314 RESID 34 (H): CA 56.635 56.635 53.492 3.143 RESID 34 (H): CB 28.789 28.789 29.698 -0.909 RESID 34 (H): H 8.834 8.834 7.973 0.861 RESID 35 (E): N 122.059 122.059 125.424 -3.365 RESID 35 (E): HA 4.097 4.097 4.114 -0.017 RESID 35 (E): C 178.839 178.839 177.120 1.719 RESID 35 (E): CA 58.068 58.068 57.694 0.374 RESID 35 (E): CB 29.733 29.733 29.779 -0.046 RESID 35 (E): H 7.643 7.643 8.592 -0.949 RESID 36 (G): N 114.969 114.969 113.124 1.845 RESID 36 (G): C 173.165 173.165 174.811 -1.646 RESID 36 (G): CA 44.986 44.986 45.081 -0.095 RESID 36 (G): H 10.615 10.615 9.240 1.375 RESID 37 (T): N 116.476 116.476 119.897 -3.421 RESID 37 (T): HA 4.466 4.466 4.698 -0.232 RESID 37 (T): C 172.121 172.121 173.324 -1.203 RESID 37 (T): CA 62.490 62.490 62.711 -0.221 RESID 37 (T): CB 68.752 68.752 68.543 0.209 RESID 37 (T): H 7.669 7.669 7.660 0.009 RESID 38 (Y): N 124.951 124.951 124.498 0.453 RESID 38 (Y): HA 5.635 5.635 4.738 0.897 RESID 38 (Y): C 174.538 174.538 174.112 0.426 RESID 38 (Y): CA 56.001 56.001 57.512 -1.511 RESID 38 (Y): CB 42.611 42.611 43.702 -1.091 RESID 38 (Y): H 8.622 8.622 8.626 -0.004 RESID 39 (F): N 115.194 115.194 114.845 0.349 RESID 39 (F): HA 5.084 5.084 5.046 0.038 RESID 39 (F): C 173.379 173.379 173.177 0.202 RESID 39 (F): CA 55.938 55.938 57.816 -1.879 RESID 39 (F): CB 39.220 39.220 40.572 -1.351 RESID 39 (F): H 8.483 8.483 8.578 -0.095 RESID 40 (S): N 114.429 114.429 119.716 -5.287 RESID 40 (S): HA 4.341 4.341 4.538 -0.197 RESID 40 (S): C 173.355 173.355 174.492 -1.137 RESID 40 (S): CA 60.726 60.726 57.517 3.209 RESID 40 (S): CB 63.544 63.544 64.852 -1.308 RESID 40 (S): H 9.519 9.519 8.479 1.040 RESID 41 (D): N 125.551 125.551 120.923 4.628 RESID 41 (D): HA 4.913 4.913 4.449 0.464 RESID 41 (D): C 176.230 176.230 176.592 -0.362 RESID 41 (D): CA 53.739 53.739 54.380 -0.641 RESID 41 (D): CB 39.725 39.725 39.456 0.269 RESID 41 (D): H 8.431 8.431 8.119 0.312 RESID 42 (S): N 114.674 114.674 118.719 -4.045 RESID 42 (S): HA 4.370 4.370 4.334 0.036 RESID 42 (S): C 177.229 177.229 175.925 1.304 RESID 42 (S): CA 59.770 59.770 59.536 0.234 RESID 42 (S): CB 62.951 62.951 63.470 -0.519 RESID 42 (S): H 9.001 9.001 7.996 1.005 RESID 43 (G): N 130.573 130.573 114.001 16.572 RESID 43 (G): C 172.823 172.823 173.702 -0.879 RESID 43 (G): CA 45.829 45.829 44.907 0.922 RESID 43 (G): H 8.261 8.261 8.925 -0.664 RESID 44 (D): N 120.029 120.029 121.632 -1.603 RESID 44 (D): HA 4.741 4.741 4.947 -0.206 RESID 44 (D): C 176.327 176.327 175.788 0.539 RESID 44 (D): CA 53.309 53.309 53.451 -0.142 RESID 44 (D): CB 40.067 40.067 41.678 -1.611 RESID 44 (D): H 8.583 8.583 7.823 0.760 RESID 45 (I): N 129.584 129.584 123.007 6.577 RESID 45 (I): HA 3.691 3.691 3.963 -0.272 RESID 45 (I): C 177.352 177.352 177.503 -0.151 RESID 45 (I): CA 64.967 64.967 63.120 1.847 RESID 45 (I): CB 37.813 37.813 38.318 -0.505 RESID 45 (I): H 8.589 8.589 8.382 0.207 RESID 46 (S): N 117.808 117.808 114.761 3.047 RESID 46 (S): HA 4.338 4.338 4.223 0.115 RESID 46 (S): C 177.116 177.116 176.428 0.688 RESID 46 (S): CA 61.744 61.744 61.813 -0.069 RESID 46 (S): CB 62.502 62.502 62.748 -0.246 RESID 46 (S): H 8.275 8.275 8.423 -0.148 RESID 47 (E): N 121.839 121.839 121.808 0.031 RESID 47 (E): HA 4.042 4.042 4.039 0.003 RESID 47 (E): C 178.981 178.981 177.900 1.081 RESID 47 (E): CA 59.418 59.418 59.046 0.372 RESID 47 (E): CB 29.258 29.258 29.318 -0.060 RESID 47 (E): H 7.372 7.372 7.963 -0.591 RESID 48 (A): N 122.935 122.935 122.389 0.546 RESID 48 (A): HA 3.861 3.861 4.069 -0.208 RESID 48 (A): C 178.641 178.641 179.476 -0.835 RESID 48 (A): CA 55.325 55.325 55.270 0.055 RESID 48 (A): CB 17.392 17.392 18.545 -1.153 RESID 48 (A): H 6.925 6.925 7.511 -0.586 RESID 49 (E): N 118.249 118.249 119.166 -0.917 RESID 49 (E): HA 3.613 3.613 3.983 -0.370 RESID 49 (E): C 177.879 177.879 178.849 -0.970 RESID 49 (E): CA 60.322 60.322 59.137 1.185 RESID 49 (E): CB 28.868 28.868 29.092 -0.224 RESID 49 (E): H 8.288 8.288 7.918 0.370 RESID 50 (E): N 117.450 117.450 120.156 -2.706 RESID 50 (E): HA 3.922 3.922 4.130 -0.208 RESID 50 (E): C 179.532 179.532 178.998 0.534 RESID 50 (E): CA 59.753 59.753 58.564 1.189 RESID 50 (E): CB 29.028 29.028 29.956 -0.928 RESID 50 (E): H 8.108 8.108 8.094 0.014 RESID 51 (L): N 120.169 120.169 121.752 -1.583 RESID 51 (L): HA 4.307 4.307 4.146 0.161 RESID 51 (L): C 178.285 178.285 178.395 -0.110 RESID 51 (L): CA 57.438 57.438 57.664 -0.226 RESID 51 (L): CB 40.766 40.766 41.948 -1.182 RESID 51 (L): H 7.835 7.835 8.398 -0.563 RESID 52 (A): N 121.167 121.167 121.420 -0.253 RESID 52 (A): HA 3.795 3.795 4.117 -0.322 RESID 52 (A): C 178.611 178.611 179.434 -0.823 RESID 52 (A): CA 55.647 55.647 55.018 0.629 RESID 52 (A): CB 18.176 18.176 18.533 -0.357 RESID 52 (A): H 8.286 8.286 8.721 -0.435 RESID 53 (R): N 115.092 115.092 118.979 -3.887 RESID 53 (R): HA 3.727 3.727 4.264 -0.537 RESID 53 (R): C 179.136 179.136 178.397 0.739 RESID 53 (R): CA 60.608 60.608 58.758 1.850 RESID 53 (R): CB 29.520 29.520 29.535 -0.015 RESID 53 (R): H 7.957 7.957 8.266 -0.309 RESID 54 (E): N 122.263 122.263 121.233 1.030 RESID 54 (E): HA 4.064 4.064 4.040 0.024 RESID 54 (E): C 179.159 179.159 178.578 0.581 RESID 54 (E): CA 59.418 59.418 59.451 -0.033 RESID 54 (E): CB 29.888 29.888 29.603 0.285 RESID 54 (E): H 8.089 8.089 8.164 -0.075 RESID 55 (K): N 118.511 118.511 119.579 -1.068 RESID 55 (K): HA 3.810 3.810 4.098 -0.288 RESID 55 (K): C 179.078 179.078 178.876 0.202 RESID 55 (K): CA 59.810 59.810 58.889 0.921 RESID 55 (K): CB 32.743 32.743 32.360 0.383 RESID 55 (K): H 9.118 9.118 7.940 1.178 RESID 56 (F): N 119.918 119.918 119.455 0.463 RESID 56 (F): HA 3.862 3.862 4.251 -0.389 RESID 56 (F): H 8.456 8.456 8.543 -0.087 RESID 57 (E): N 121.819 121.819 118.654 3.165 RESID 57 (E): HA 4.128 4.128 3.687 0.441 RESID 57 (E): C 177.889 177.889 177.968 -0.079 RESID 57 (E): CA 59.238 59.238 58.381 0.857 RESID 57 (E): CB 29.483 29.483 29.616 -0.133 RESID 57 (E): H 8.153 8.153 7.911 0.242 RESID 58 (K): N 115.784 115.784 116.369 -0.585 RESID 58 (K): HA 4.267 4.267 4.243 0.024 RESID 58 (K): C 176.710 176.710 176.686 0.024 RESID 58 (K): CA 56.742 56.742 56.476 0.266 RESID 58 (K): CB 33.027 33.027 32.621 0.406 RESID 58 (K): H 7.684 7.684 7.775 -0.091 RESID 59 (G): N 130.075 130.075 108.945 21.130 RESID 59 (G): C 175.969 175.969 172.989 2.980 RESID 59 (G): CA 46.330 46.330 44.816 1.514 RESID 59 (G): H 7.644 7.644 7.211 0.433 RESID 60 (E): N 117.714 117.714 123.300 -5.586 RESID 60 (E): HA 4.339 4.339 4.038 0.301 RESID 60 (E): C 175.359 175.359 175.448 -0.089 RESID 60 (E): CA 55.533 55.533 57.335 -1.802 RESID 60 (E): CB 30.356 30.356 30.284 0.072 RESID 60 (E): H 8.008 8.008 8.124 -0.116 RESID 61 (V): N 120.144 120.144 126.073 -5.929 RESID 61 (V): HA 4.522 4.522 4.413 0.109 RESID 61 (V): C 176.175 176.175 175.649 0.526 RESID 61 (V): CA 61.267 61.267 60.395 0.872 RESID 61 (V): CB 33.686 33.686 33.932 -0.246 RESID 61 (V): H 7.745 7.745 8.495 -0.750 RESID 62 (S): N 126.283 126.283 119.140 7.143 RESID 62 (S): HA 4.644 4.644 4.948 -0.304 RESID 62 (S): C 176.781 176.781 173.826 2.955 RESID 62 (S): CA 60.796 60.796 58.902 1.894 RESID 62 (S): CB 65.061 65.061 63.875 1.186 RESID 62 (S): H 11.396 11.396 8.596 2.800 RESID 63 (N): N 118.526 118.526 118.887 -0.361 RESID 63 (N): HA 4.732 4.732 4.869 -0.137 RESID 63 (N): C 172.632 172.632 173.736 -1.104 RESID 63 (N): CA 54.586 54.586 52.778 1.808 RESID 63 (N): CB 39.772 39.772 39.200 0.572 RESID 63 (N): H 10.333 10.333 8.300 2.033 RESID 64 (F): N 112.992 112.992 117.656 -4.664 RESID 64 (F): HA 4.866 4.866 4.723 0.143 RESID 64 (F): C 174.310 174.310 174.338 -0.028 RESID 64 (F): CA 56.626 56.626 56.635 -0.009 RESID 64 (F): CB 42.883 42.883 41.343 1.540 RESID 64 (F): H 6.971 6.971 7.660 -0.689 RESID 65 (D): HA 4.888 4.888 4.496 0.392 RESID 65 (D): C 175.049 175.049 175.611 -0.562 RESID 65 (D): CA 53.647 53.647 54.963 -1.316 RESID 65 (D): CB 41.367 41.367 42.740 -1.373 RESID 66 (D): N 119.568 119.568 118.114 1.454 RESID 66 (D): HA 4.861 4.861 4.955 -0.094 RESID 66 (D): C 175.858 175.858 176.325 -0.467 RESID 66 (D): CA 52.663 52.663 53.827 -1.163 RESID 66 (D): CB 44.261 44.261 43.997 0.264 RESID 66 (D): H 7.413 7.413 7.883 -0.470 RESID 67 (V): N 127.826 127.826 123.038 4.788 RESID 67 (V): HA 2.982 2.982 4.053 -1.071 RESID 67 (V): C 175.173 175.173 176.925 -1.752 RESID 67 (V): CA 64.211 64.211 65.351 -1.140 RESID 67 (V): CB 30.848 30.848 32.290 -1.442 RESID 67 (V): H 8.298 8.298 8.437 -0.139 RESID 68 (E): N 120.580 120.580 118.821 1.759 RESID 68 (E): HA 4.049 4.049 4.109 -0.060 RESID 68 (E): C 180.052 180.052 179.117 0.935 RESID 68 (E): CA 57.858 57.858 59.819 -1.961 RESID 68 (E): CB 27.404 27.404 29.132 -1.728 RESID 68 (E): H 7.909 7.909 8.859 -0.950 RESID 69 (E): N 121.347 121.347 120.398 0.949 RESID 69 (E): HA 3.932 3.932 4.203 -0.271 RESID 69 (E): C 179.095 179.095 178.667 0.428 RESID 69 (E): CA 58.987 58.987 58.928 0.059 RESID 69 (E): CB 29.520 29.520 29.491 0.029 RESID 69 (E): H 7.669 7.669 8.327 -0.658 RESID 70 (L): N 120.330 120.330 120.984 -0.654 RESID 70 (L): HA 2.945 2.945 4.039 -1.094 RESID 70 (L): C 177.014 177.014 178.960 -1.946 RESID 70 (L): CA 57.479 57.479 58.397 -0.918 RESID 70 (L): CB 40.244 40.244 42.169 -1.925 RESID 70 (L): H 7.184 7.184 8.326 -1.142 RESID 71 (V): N 118.625 118.625 115.527 3.098 RESID 71 (V): HA 3.070 3.070 3.644 -0.574 RESID 71 (V): C 177.049 177.049 177.822 -0.773 RESID 71 (V): CA 67.888 67.888 66.298 1.590 RESID 71 (V): CB 31.395 31.395 30.851 0.544 RESID 71 (V): H 8.262 8.262 8.633 -0.371 RESID 72 (K): N 116.770 116.770 119.701 -2.931 RESID 72 (K): HA 3.837 3.837 4.021 -0.184 RESID 72 (K): C 179.439 179.439 178.910 0.529 RESID 72 (K): CA 59.954 59.954 59.276 0.678 RESID 72 (K): CB 32.619 32.619 31.901 0.718 RESID 72 (K): H 7.791 7.791 7.814 -0.023 RESID 73 (K): N 121.221 121.221 118.728 2.493 RESID 73 (K): HA 4.216 4.216 4.153 0.063 RESID 73 (K): C 177.539 177.539 178.880 -1.341 RESID 73 (K): CA 57.324 57.324 58.477 -1.153 RESID 73 (K): CB 31.906 31.906 32.152 -0.246 RESID 73 (K): H 7.796 7.796 7.977 -0.181 RESID 74 (V): N 119.691 119.691 121.014 -1.323 RESID 74 (V): HA 3.415 3.415 3.724 -0.309 RESID 74 (V): C 177.638 177.638 177.873 -0.235 RESID 74 (V): CA 66.863 66.863 67.266 -0.403 RESID 74 (V): H 8.445 8.445 8.219 0.226 RESID 75 (V): N 120.095 120.095 120.453 -0.358 RESID 75 (V): HA 3.352 3.352 3.754 -0.402 RESID 75 (V): C 177.621 177.621 177.029 0.592 RESID 75 (V): CA 67.759 67.759 65.171 2.588 RESID 75 (V): CB 29.156 29.156 31.356 -2.200 RESID 75 (V): H 8.521 8.521 8.125 0.396 RESID 76 (A): N 120.276 120.276 121.949 -1.673 RESID 76 (A): HA 4.191 4.191 4.055 0.136 RESID 76 (A): C 181.968 181.968 179.872 2.096 RESID 76 (A): CA 55.481 55.481 55.122 0.359 RESID 76 (A): CB 18.395 18.395 18.318 0.077 RESID 76 (A): H 7.839 7.839 7.867 -0.028 RESID 77 (V): N 114.746 114.746 119.138 -4.392 RESID 77 (V): HA 4.018 4.018 3.649 0.369 RESID 77 (V): C 178.133 178.133 177.646 0.487 RESID 77 (V): CA 65.530 65.530 67.172 -1.642 RESID 77 (V): CB 30.943 30.943 31.771 -0.828 RESID 77 (V): H 8.662 8.662 8.093 0.569 RESID 78 (C): N 119.096 119.096 118.169 0.927 RESID 78 (C): HA 3.991 3.991 3.950 0.041 RESID 78 (C): C 177.621 177.621 176.600 1.021 RESID 78 (C): CA 64.776 64.776 63.128 1.648 RESID 78 (C): CB 27.340 27.340 27.433 -0.094 RESID 78 (C): H 7.740 7.740 8.421 -0.681 RESID 79 (E): N 118.797 118.797 119.771 -0.974 RESID 79 (E): HA 4.036 4.036 4.094 -0.058 RESID 79 (E): C 179.135 179.135 178.868 0.267 RESID 79 (E): CA 58.900 58.900 58.520 0.380 RESID 79 (E): CB 29.710 29.710 29.531 0.179 RESID 79 (E): H 8.106 8.106 8.316 -0.210 RESID 80 (E): N 119.483 119.483 120.352 -0.869 RESID 80 (E): HA 3.621 3.621 4.175 -0.554 RESID 80 (E): C 177.433 177.433 177.908 -0.475 RESID 80 (E): CA 58.711 58.711 58.380 0.331 RESID 80 (E): CB 30.658 30.658 29.706 0.952 RESID 80 (E): H 8.167 8.167 8.205 -0.038 RESID 81 (L): N 117.475 117.475 117.172 0.303 RESID 81 (L): HA 4.652 4.652 4.316 0.336 RESID 81 (L): C 177.355 177.355 177.004 0.351 RESID 81 (L): CA 54.409 54.409 54.683 -0.274 RESID 81 (L): CB 41.453 41.453 42.573 -1.120 RESID 81 (L): H 8.145 8.145 7.798 0.347 RESID 82 (G): N 127.998 127.998 106.758 21.240 RESID 82 (G): C 175.024 175.024 173.771 1.253 RESID 82 (G): CA 47.639 47.639 45.696 1.943 RESID 82 (G): H 7.218 7.218 7.444 -0.226 RESID 83 (A): N 126.068 126.068 122.084 3.984 RESID 83 (A): HA 4.501 4.501 4.624 -0.123 RESID 83 (A): C 177.567 177.567 175.957 1.610 RESID 83 (A): CA 52.104 52.104 51.298 0.806 RESID 83 (A): CB 20.574 20.574 21.186 -0.612 RESID 83 (A): H 8.202 8.202 7.376 0.826 RESID 84 (E): N 118.661 118.661 121.794 -3.133 RESID 84 (E): HA 4.252 4.252 4.764 -0.512 RESID 84 (E): C 175.915 175.915 175.213 0.702 RESID 84 (E): CA 58.671 58.671 55.506 3.165 RESID 84 (E): CB 30.666 30.666 29.963 0.703 RESID 84 (E): H 9.004 9.004 8.964 0.040 RESID 85 (E): N 111.162 111.162 116.781 -5.619 RESID 85 (E): HA 3.881 3.881 4.304 -0.423 RESID 85 (E): C 173.815 173.815 173.934 -0.119 RESID 85 (E): CA 53.657 53.657 56.081 -2.424 RESID 85 (E): CB 32.364 32.364 30.387 1.977 RESID 85 (E): H 7.318 7.318 8.027 -0.709 RESID 86 (C): N 122.106 122.106 119.962 2.144 RESID 86 (C): HA 4.078 4.078 4.833 -0.755 RESID 86 (C): C 177.088 177.088 174.759 2.329 RESID 86 (C): CA 59.470 59.470 57.489 1.981 RESID 86 (C): CB 29.441 29.441 27.290 2.151 RESID 86 (C): H 8.035 8.035 8.476 -0.441 RESID 87 (F): N 129.406 129.406 125.787 3.619 RESID 87 (F): HA 4.492 4.492 5.066 -0.574 RESID 87 (F): C 176.921 176.921 176.622 0.299 RESID 87 (F): CA 59.597 59.597 59.195 0.402 RESID 87 (F): CB 38.939 38.939 39.118 -0.179 RESID 87 (F): H 8.292 8.292 8.964 -0.672 RESID 88 (S): N 118.356 118.356 116.569 1.787 RESID 88 (S): HA 4.131 4.131 3.643 0.488 RESID 88 (S): C 174.940 174.940 176.394 -1.454 RESID 88 (S): CA 60.832 60.832 60.847 -0.015 RESID 88 (S): CB 62.143 62.143 61.680 0.463 RESID 88 (S): H 8.436 8.436 7.573 0.863 RESID 89 (C): N 125.476 125.476 118.431 7.045 RESID 89 (C): HA 4.113 4.113 4.328 -0.215 RESID 89 (C): C 174.660 174.660 175.675 -1.015 RESID 89 (C): CA 63.763 63.763 61.255 2.508 RESID 89 (C): CB 30.435 30.435 26.348 4.087 RESID 89 (C): H 7.699 7.699 7.748 -0.049 RESID 90 (D): N 119.756 119.756 118.923 0.833 RESID 90 (D): HA 4.517 4.517 4.624 -0.107 RESID 90 (D): C 175.429 175.429 175.762 -0.333 RESID 90 (D): CA 54.042 54.042 53.605 0.437 RESID 90 (D): CB 42.007 42.007 41.305 0.702 RESID 90 (D): H 7.569 7.569 7.809 -0.240 RESID 91 (F): N 120.531 120.531 121.255 -0.724 RESID 91 (F): HA 4.629 4.629 4.489 0.140 RESID 91 (F): C 174.893 174.893 174.081 0.812 RESID 91 (F): CA 57.260 57.260 58.024 -0.764 RESID 91 (F): CB 39.545 39.545 41.172 -1.627 RESID 91 (F): H 7.910 7.910 7.628 0.282 N HA C CA CB H RESID 18 (A): -7.476 ----- ----- 0.593 0.393 -0.056 RESID 19 (V): ----- ----- 0.348 0.712 -0.482 ----- RESID 20 (Y): -1.314 -0.048 1.569 2.105 -0.378 -0.084 RESID 21 (I): 2.834 -0.041 -1.532 3.003 0.793 0.033 RESID 22 (A): -0.239 -0.133 0.118 0.018 0.320 -0.119 RESID 23 (I): 5.534 0.570 3.323 -0.450 0.399 -0.090 RESID 24 (E): 5.833 -0.306 1.262 -3.901 -0.533 0.484 RESID 25 (A): -2.963 -0.007 0.703 -0.572 0.375 0.399 RESID 26 (G): 27.279 ----- -1.845 -0.385 ----- 0.756 RESID 27 (T): 2.413 0.376 1.903 0.018 -17.723 0.194 RESID 28 (L): 4.717 0.447 -0.110 -1.048 2.626 -0.394 RESID 29 (A): 0.722 -0.269 -0.979 0.415 2.025 1.115 RESID 30 (E): 0.255 0.560 1.383 -0.827 1.744 0.305 RESID 31 (C): 7.918 -0.276 -0.007 2.239 -0.011 0.313 RESID 32 (E): 3.044 -0.216 1.385 1.517 1.209 -0.079 RESID 33 (V): 6.587 -0.172 1.113 1.637 1.219 1.308 RESID 34 (H): 8.593 -0.322 -1.314 3.143 -0.909 0.861 RESID 35 (E): -3.365 -0.017 1.719 0.374 -0.046 -0.949 RESID 36 (G): 1.845 ----- -1.646 -0.095 ----- 1.375 RESID 37 (T): -3.421 -0.232 -1.203 -0.221 0.209 0.009 RESID 38 (Y): 0.453 0.897 0.426 -1.511 -1.091 -0.004 RESID 39 (F): 0.349 0.038 0.202 -1.879 -1.351 -0.095 RESID 40 (S): -5.287 -0.197 -1.137 3.209 -1.308 1.040 RESID 41 (D): 4.628 0.464 -0.362 -0.641 0.269 0.312 RESID 42 (S): -4.045 0.036 1.304 0.234 -0.519 1.005 RESID 43 (G): 16.572 ----- -0.879 0.922 ----- -0.664 RESID 44 (D): -1.603 -0.206 0.539 -0.142 -1.611 0.760 RESID 45 (I): 6.577 -0.272 -0.151 1.847 -0.505 0.207 RESID 46 (S): 3.047 0.115 0.688 -0.069 -0.246 -0.148 RESID 47 (E): 0.031 0.003 1.081 0.372 -0.060 -0.591 RESID 48 (A): 0.546 -0.208 -0.835 0.055 -1.153 -0.586 RESID 49 (E): -0.917 -0.370 -0.970 1.185 -0.224 0.370 RESID 50 (E): -2.706 -0.208 0.534 1.189 -0.928 0.014 RESID 51 (L): -1.583 0.161 -0.110 -0.226 -1.182 -0.563 RESID 52 (A): -0.253 -0.322 -0.823 0.629 -0.357 -0.435 RESID 53 (R): -3.887 -0.537 0.739 1.850 -0.015 -0.309 RESID 54 (E): 1.030 0.024 0.581 -0.033 0.285 -0.075 RESID 55 (K): -1.068 -0.288 0.202 0.921 0.383 1.178 RESID 56 (F): 0.463 -0.389 ----- ----- ----- -0.087 RESID 57 (E): 3.165 0.441 -0.079 0.857 -0.133 0.242 RESID 58 (K): -0.585 0.024 0.024 0.266 0.406 -0.091 RESID 59 (G): 21.130 ----- 2.980 1.514 ----- 0.433 RESID 60 (E): -5.586 0.301 -0.089 -1.802 0.072 -0.116 RESID 61 (V): -5.929 0.109 0.526 0.872 -0.246 -0.750 RESID 62 (S): 7.143 -0.304 2.955 1.894 1.186 2.800 RESID 63 (N): -0.361 -0.137 -1.104 1.808 0.572 2.033 RESID 64 (F): -4.664 0.143 -0.028 -0.009 1.540 -0.689 RESID 65 (D): ----- 0.392 -0.562 -1.316 -1.373 ----- RESID 66 (D): 1.454 -0.094 -0.467 -1.163 0.264 -0.470 RESID 67 (V): 4.788 -1.071 -1.752 -1.140 -1.442 -0.139 RESID 68 (E): 1.759 -0.060 0.935 -1.961 -1.728 -0.950 RESID 69 (E): 0.949 -0.271 0.428 0.059 0.029 -0.658 RESID 70 (L): -0.654 -1.094 -1.946 -0.918 -1.925 -1.142 RESID 71 (V): 3.098 -0.574 -0.773 1.590 0.544 -0.371 RESID 72 (K): -2.931 -0.184 0.529 0.678 0.718 -0.023 RESID 73 (K): 2.493 0.063 -1.341 -1.153 -0.246 -0.181 RESID 74 (V): -1.323 -0.309 -0.235 -0.403 ----- 0.226 RESID 75 (V): -0.358 -0.402 0.592 2.588 -2.200 0.396 RESID 76 (A): -1.673 0.136 2.096 0.359 0.077 -0.028 RESID 77 (V): -4.392 0.369 0.487 -1.642 -0.828 0.569 RESID 78 (C): 0.927 0.041 1.021 1.648 -0.094 -0.681 RESID 79 (E): -0.974 -0.058 0.267 0.380 0.179 -0.210 RESID 80 (E): -0.869 -0.554 -0.475 0.331 0.952 -0.038 RESID 81 (L): 0.303 0.336 0.351 -0.274 -1.120 0.347 RESID 82 (G): 21.240 ----- 1.253 1.943 ----- -0.226 RESID 83 (A): 3.984 -0.123 1.610 0.806 -0.612 0.826 RESID 84 (E): -3.133 -0.512 0.702 3.165 0.703 0.040 RESID 85 (E): -5.619 -0.423 -0.119 -2.424 1.977 -0.709 RESID 86 (C): 2.144 -0.755 2.329 1.981 2.151 -0.441 RESID 87 (F): 3.619 -0.574 0.299 0.402 -0.179 -0.672 RESID 88 (S): 1.787 0.488 -1.454 -0.015 0.463 0.863 RESID 89 (C): 7.045 -0.215 -1.015 2.508 4.087 -0.049 RESID 90 (D): 0.833 -0.107 -0.333 0.437 0.702 -0.240 RESID 91 (F): -0.724 0.140 0.812 -0.764 -1.627 0.282 DATA CS_STAT_INFO N RMS: 6.246 ppm Count: 72 Average Difference: -1.656 +/- 6.064 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 77 Average Difference: 0.062 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.185 ppm Count: 73 Average Difference: -0.234 +/- 1.170 ppm DATA CS_STAT_INFO CA RMS: 1.445 ppm Count: 73 Average Difference: -0.374 +/- 1.405 ppm DATA CS_STAT_INFO CB RMS: 2.440 ppm Count: 67 Average Difference: 0.232 +/- 2.448 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 72 Average Difference: -0.096 +/- 0.688 ppm