For BMRB entry 17995: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.730 121.730 119.469 2.261 RESID 2 (Q): HA 3.962 3.962 4.453 -0.491 RESID 2 (Q): C 177.291 177.291 177.843 -0.552 RESID 2 (Q): CA 58.391 58.391 57.596 0.795 RESID 2 (Q): CB 28.710 28.710 29.380 -0.670 RESID 2 (Q): H 8.511 8.511 9.028 -0.517 RESID 3 (H): N 116.878 116.878 119.686 -2.808 RESID 3 (H): HA 5.103 5.103 4.684 0.419 RESID 3 (H): C 175.501 175.501 177.409 -1.908 RESID 3 (H): CA 56.347 56.347 57.012 -0.665 RESID 3 (H): CB 30.627 30.627 29.767 0.860 RESID 3 (H): H 8.216 8.216 8.140 0.076 RESID 4 (L): N 121.540 121.540 119.581 1.959 RESID 4 (L): HA 3.693 3.693 4.135 -0.442 RESID 4 (L): C 177.649 177.649 178.396 -0.747 RESID 4 (L): CA 59.703 59.703 58.100 1.603 RESID 4 (L): CB 42.335 42.335 41.211 1.124 RESID 4 (L): H 7.447 7.447 7.972 -0.525 RESID 5 (E): N 118.441 118.441 120.127 -1.686 RESID 5 (E): HA 3.891 3.891 3.976 -0.085 RESID 5 (E): C 178.162 178.162 178.276 -0.114 RESID 5 (E): CA 59.622 59.622 59.246 0.376 RESID 5 (E): CB 29.077 29.077 29.177 -0.100 RESID 5 (E): H 8.561 8.561 7.832 0.729 RESID 6 (A): N 122.005 122.005 121.339 0.666 RESID 6 (A): HA 4.132 4.132 4.185 -0.053 RESID 6 (A): C 180.421 180.421 180.070 0.351 RESID 6 (A): CA 55.279 55.279 54.724 0.555 RESID 6 (A): CB 18.766 18.766 18.184 0.582 RESID 6 (A): H 8.205 8.205 7.634 0.571 RESID 7 (V): N 116.985 116.985 119.777 -2.792 RESID 7 (V): HA 3.509 3.509 3.641 -0.132 RESID 7 (V): C 177.034 177.034 177.529 -0.495 RESID 7 (V): CA 67.363 67.363 67.009 0.354 RESID 7 (V): CB 31.439 31.439 31.710 -0.271 RESID 7 (V): H 8.392 8.392 8.100 0.292 RESID 8 (R): N 121.674 121.674 119.052 2.622 RESID 8 (R): HA 3.664 3.664 4.052 -0.388 RESID 8 (R): C 177.810 177.810 178.457 -0.647 RESID 8 (R): CA 60.525 60.525 59.285 1.240 RESID 8 (R): CB 30.666 30.666 29.487 1.179 RESID 8 (R): H 8.784 8.784 8.225 0.559 RESID 9 (N): N 118.102 118.102 118.568 -0.466 RESID 9 (N): HA 4.284 4.284 4.513 -0.229 RESID 9 (N): C 177.890 177.890 177.243 0.647 RESID 9 (N): CA 56.254 56.254 56.000 0.254 RESID 9 (N): CB 37.588 37.588 38.209 -0.620 RESID 9 (N): H 8.144 8.144 7.992 0.152 RESID 10 (I): N 123.614 123.614 120.515 3.099 RESID 10 (I): HA 3.792 3.792 3.491 0.301 RESID 10 (I): C 177.810 177.810 177.786 0.024 RESID 10 (I): CA 65.258 65.258 65.329 -0.071 RESID 10 (I): CB 38.734 38.734 37.940 0.794 RESID 10 (I): H 8.137 8.137 7.768 0.369 RESID 11 (L): N 119.797 119.797 119.789 0.008 RESID 11 (L): HA 3.786 3.786 4.083 -0.297 RESID 11 (L): C 179.039 179.039 179.433 -0.394 RESID 11 (L): CA 58.710 58.710 58.467 0.243 RESID 11 (L): CB 42.076 42.076 41.184 0.891 RESID 11 (L): H 8.637 8.637 8.361 0.276 RESID 12 (G): N 103.682 103.682 106.037 -2.355 RESID 12 (G): C 175.242 175.242 175.496 -0.254 RESID 12 (G): CA 47.718 47.718 47.105 0.613 RESID 12 (G): H 8.513 8.513 8.349 0.164 RESID 13 (D): N 122.235 122.235 121.559 0.676 RESID 13 (D): HA 4.585 4.585 4.627 -0.042 RESID 13 (D): C 179.013 179.013 178.070 0.943 RESID 13 (D): CA 56.916 56.916 56.292 0.624 RESID 13 (D): CB 41.046 41.046 41.408 -0.362 RESID 13 (D): H 7.968 7.968 7.650 0.318 RESID 14 (V): N 120.841 120.841 119.053 1.788 RESID 14 (V): HA 3.677 3.677 3.737 -0.060 RESID 14 (V): C 177.797 177.797 177.920 -0.123 RESID 14 (V): CA 66.004 66.004 65.939 0.065 RESID 14 (V): CB 32.232 32.232 32.195 0.037 RESID 14 (V): H 8.765 8.765 8.095 0.670 RESID 15 (L): N 114.630 114.630 114.985 -0.355 RESID 15 (L): HA 4.281 4.281 4.285 -0.004 RESID 15 (L): C 175.483 175.483 176.496 -1.013 RESID 15 (L): CA 54.170 54.170 54.994 -0.824 RESID 15 (L): CB 40.694 40.694 42.334 -1.640 RESID 15 (L): H 7.942 7.942 7.849 0.093 RESID 16 (N): N 116.887 116.887 116.590 0.297 RESID 16 (N): HA 4.534 4.534 4.603 -0.069 RESID 16 (N): C 175.668 175.668 174.887 0.781 RESID 16 (N): CA 53.920 53.920 53.849 0.071 RESID 16 (N): CB 36.858 36.858 37.775 -0.917 RESID 16 (N): H 7.561 7.561 7.710 -0.149 RESID 17 (L): N 114.676 114.676 118.696 -4.020 RESID 17 (L): HA 4.070 4.070 4.399 -0.329 RESID 17 (L): C 178.415 178.415 178.173 0.242 RESID 17 (L): CA 55.744 55.744 55.027 0.717 RESID 17 (L): CB 43.276 43.276 41.577 1.699 RESID 17 (L): H 8.233 8.233 7.591 0.642 RESID 18 (G): N 109.665 109.665 108.553 1.112 RESID 18 (G): CA 46.305 46.305 46.926 -0.621 RESID 18 (G): H 8.678 8.678 8.191 0.487 RESID 19 (E): HA 4.128 4.128 4.460 -0.332 RESID 19 (E): C 178.328 178.328 178.497 -0.169 RESID 19 (E): CA 58.264 58.264 56.592 1.672 RESID 19 (E): CB 29.080 29.080 30.036 -0.956 RESID 20 (R): N 118.936 118.936 120.456 -1.520 RESID 20 (R): HA 4.175 4.175 4.118 0.057 RESID 20 (R): C 178.912 178.912 178.041 0.871 RESID 20 (R): CA 58.237 58.237 58.684 -0.447 RESID 20 (R): CB 30.056 30.056 30.059 -0.003 RESID 20 (R): H 7.979 7.979 7.871 0.108 RESID 21 (K): N 119.087 119.087 117.187 1.900 RESID 21 (K): HA 3.748 3.748 4.142 -0.394 RESID 21 (K): C 176.559 176.559 178.236 -1.677 RESID 21 (K): CA 59.098 59.098 58.958 0.140 RESID 21 (K): CB 31.981 31.981 31.750 0.232 RESID 21 (K): H 7.719 7.719 8.276 -0.557 RESID 22 (H): N 115.571 115.571 116.821 -1.250 RESID 22 (H): HA 4.428 4.428 4.674 -0.246 RESID 22 (H): C 176.288 176.288 175.414 0.874 RESID 22 (H): CA 57.784 57.784 56.996 0.788 RESID 22 (H): CB 30.470 30.470 30.681 -0.211 RESID 22 (H): H 7.124 7.124 7.944 -0.820 RESID 23 (T): N 107.890 107.890 114.514 -6.624 RESID 23 (T): HA 4.355 4.355 4.184 0.171 RESID 23 (T): C 174.650 174.650 174.188 0.462 RESID 23 (T): CA 61.627 61.627 61.768 -0.141 RESID 23 (T): CB 69.475 69.475 69.069 0.406 RESID 23 (T): H 7.441 7.441 7.484 -0.043 RESID 24 (L): N 121.435 121.435 120.189 1.246 RESID 24 (L): HA 4.623 4.623 4.847 -0.224 RESID 24 (L): C 176.537 176.537 175.660 0.877 RESID 24 (L): CA 54.590 54.590 53.499 1.091 RESID 24 (L): CB 43.117 43.117 43.665 -0.548 RESID 24 (L): H 7.059 7.059 7.191 -0.132 RESID 25 (T): N 116.104 116.104 114.407 1.697 RESID 25 (T): HA 4.605 4.605 4.561 0.044 RESID 25 (T): C 175.526 175.526 175.455 0.071 RESID 25 (T): CA 59.878 59.878 59.816 0.062 RESID 25 (T): CB 71.752 71.752 71.501 0.251 RESID 25 (T): H 9.432 9.432 7.903 1.529 RESID 26 (A): N 122.234 122.234 121.696 0.538 RESID 26 (A): HA 3.809 3.809 4.170 -0.361 RESID 26 (A): CA 55.593 55.593 55.236 0.357 RESID 26 (A): CB 18.654 18.654 18.321 0.333 RESID 26 (A): H 9.142 9.142 8.386 0.756 RESID 27 (S): HA 4.448 4.448 4.321 0.127 RESID 27 (S): C 174.637 174.637 174.982 -0.345 RESID 27 (S): CA 58.348 58.348 59.488 -1.140 RESID 27 (S): CB 63.704 63.704 62.704 1.000 RESID 28 (S): N 122.032 122.032 117.698 4.334 RESID 28 (S): HA 4.269 4.269 4.484 -0.215 RESID 28 (S): C 172.904 172.904 173.476 -0.572 RESID 28 (S): CA 60.846 60.846 57.940 2.906 RESID 28 (S): CB 63.063 63.063 63.777 -0.714 RESID 28 (S): H 8.157 8.157 7.254 0.903 RESID 29 (V): N 127.079 127.079 124.466 2.613 RESID 29 (V): HA 4.342 4.342 4.215 0.127 RESID 29 (V): C 176.612 176.612 175.592 1.020 RESID 29 (V): CA 62.448 62.448 63.347 -0.899 RESID 29 (V): CB 32.225 32.225 32.687 -0.462 RESID 29 (V): H 8.505 8.505 8.697 -0.192 RESID 30 (L): N 126.014 126.014 125.245 0.769 RESID 30 (L): HA 4.795 4.795 4.601 0.194 RESID 30 (L): C 176.569 176.569 176.898 -0.329 RESID 30 (L): CA 54.532 54.532 55.777 -1.245 RESID 30 (L): CB 41.004 41.004 43.001 -1.996 RESID 30 (L): H 7.954 7.954 8.436 -0.482 RESID 31 (L): N 122.601 122.601 120.360 2.241 RESID 31 (L): HA 4.086 4.086 4.002 0.084 RESID 31 (L): C 177.683 177.683 177.283 0.400 RESID 31 (L): CA 57.374 57.374 56.781 0.593 RESID 31 (L): CB 41.819 41.819 41.904 -0.084 RESID 31 (L): H 7.777 7.777 7.979 -0.202 RESID 32 (G): N 114.941 114.941 113.937 1.004 RESID 32 (G): C 173.612 173.612 174.170 -0.558 RESID 32 (G): CA 45.558 45.558 45.583 -0.025 RESID 32 (G): H 9.121 9.121 8.776 0.345 RESID 33 (N): N 117.901 117.901 119.845 -1.944 RESID 33 (N): HA 4.930 4.930 4.772 0.158 RESID 33 (N): C 174.458 174.458 175.922 -1.464 RESID 33 (N): CA 53.819 53.819 54.331 -0.512 RESID 33 (N): CB 41.547 41.547 39.319 2.228 RESID 33 (N): H 7.789 7.789 8.259 -0.470 RESID 34 (I): N 120.163 120.163 122.193 -2.030 RESID 34 (I): HA 4.537 4.537 4.421 0.116 RESID 34 (I): CA 58.001 58.001 58.140 -0.139 RESID 34 (I): CB 38.093 38.093 36.263 1.830 RESID 34 (I): H 7.703 7.703 8.140 -0.437 RESID 35 (P): HA 4.173 4.173 4.384 -0.211 RESID 35 (P): C 177.969 177.969 177.018 0.951 RESID 35 (P): CA 65.276 65.276 64.662 0.615 RESID 35 (P): CB 31.934 31.934 32.040 -0.106 RESID 36 (E): N 116.701 116.701 116.052 0.649 RESID 36 (E): HA 3.972 3.972 4.379 -0.407 RESID 36 (E): C 176.612 176.612 175.555 1.057 RESID 36 (E): CA 59.347 59.347 55.888 3.459 RESID 36 (E): CB 29.832 29.832 29.242 0.590 RESID 36 (E): H 9.581 9.581 8.262 1.319 RESID 37 (L): N 121.189 121.189 123.969 -2.780 RESID 37 (L): HA 4.312 4.312 4.275 0.037 RESID 37 (L): C 173.353 173.353 175.944 -2.591 RESID 37 (L): CA 53.278 53.278 55.211 -1.933 RESID 37 (L): CB 40.999 40.999 40.452 0.547 RESID 37 (L): H 7.560 7.560 7.256 0.304 RESID 38 (D): N 126.468 126.468 124.838 1.630 RESID 38 (D): HA 4.715 4.715 4.760 -0.045 RESID 38 (D): C 175.828 175.828 176.502 -0.674 RESID 38 (D): CA 51.920 51.920 53.252 -1.332 RESID 38 (D): CB 41.556 41.556 44.293 -2.737 RESID 38 (D): H 7.527 7.527 7.564 -0.037 RESID 39 (S): N 113.128 113.128 115.492 -2.364 RESID 39 (S): HA 4.019 4.019 4.247 -0.228 RESID 39 (S): C 175.854 175.854 176.711 -0.857 RESID 39 (S): CA 61.276 61.276 61.589 -0.313 RESID 39 (S): CB 65.520 65.520 62.956 2.564 RESID 39 (S): H 8.623 8.623 8.513 0.110 RESID 40 (M): N 121.706 121.706 119.418 2.288 RESID 40 (M): HA 4.303 4.303 4.332 -0.029 RESID 40 (M): C 177.755 177.755 177.979 -0.224 RESID 40 (M): CA 57.714 57.714 56.936 0.778 RESID 40 (M): CB 32.386 32.386 31.719 0.667 RESID 40 (M): H 7.802 7.802 8.647 -0.845 RESID 41 (A): N 124.277 124.277 122.240 2.037 RESID 41 (A): HA 4.171 4.171 4.113 0.058 RESID 41 (A): C 179.893 179.893 179.392 0.501 RESID 41 (A): CA 55.101 55.101 54.724 0.378 RESID 41 (A): CB 19.656 19.656 18.144 1.512 RESID 41 (A): H 8.295 8.295 7.983 0.312 RESID 42 (V): N 118.186 118.186 115.095 3.091 RESID 42 (V): HA 2.993 2.993 3.399 -0.406 RESID 42 (V): C 177.327 177.327 177.482 -0.155 RESID 42 (V): CA 67.312 67.312 65.663 1.649 RESID 42 (V): CB 31.192 31.192 31.203 -0.011 RESID 42 (V): H 8.019 8.019 8.006 0.013 RESID 43 (V): N 118.361 118.361 121.219 -2.858 RESID 43 (V): HA 3.564 3.564 3.459 0.105 RESID 43 (V): C 178.520 178.520 177.931 0.589 RESID 43 (V): CA 66.557 66.557 66.538 0.019 RESID 43 (V): CB 31.500 31.500 31.075 0.425 RESID 43 (V): H 6.942 6.942 7.440 -0.498 RESID 44 (N): N 119.476 119.476 117.988 1.488 RESID 44 (N): HA 4.562 4.562 4.507 0.055 RESID 44 (N): C 178.760 178.760 177.926 0.834 RESID 44 (N): CA 55.836 55.836 56.174 -0.338 RESID 44 (N): CB 37.807 37.807 38.566 -0.759 RESID 44 (N): H 7.789 7.789 7.880 -0.091 RESID 45 (V): N 124.029 124.029 116.444 7.585 RESID 45 (V): HA 3.618 3.618 3.836 -0.218 RESID 45 (V): C 177.100 177.100 177.971 -0.871 RESID 45 (V): CA 67.366 67.366 65.963 1.403 RESID 45 (V): CB 31.460 31.460 31.645 -0.185 RESID 45 (V): H 9.055 9.055 7.604 1.451 RESID 46 (I): N 121.006 121.006 122.003 -0.997 RESID 46 (I): HA 3.788 3.788 3.767 0.021 RESID 46 (I): C 177.871 177.871 178.075 -0.204 RESID 46 (I): CA 65.262 65.262 65.784 -0.522 RESID 46 (I): CB 36.167 36.167 37.590 -1.423 RESID 46 (I): H 8.509 8.509 7.860 0.649 RESID 47 (T): N 116.096 116.096 116.346 -0.250 RESID 47 (T): HA 4.391 4.391 3.883 0.508 RESID 47 (T): C 176.365 176.365 176.345 0.020 RESID 47 (T): CA 66.256 66.256 67.137 -0.881 RESID 47 (T): CB 69.098 69.098 68.642 0.456 RESID 47 (T): H 8.512 8.512 7.861 0.651 RESID 48 (A): N 123.948 123.948 124.547 -0.599 RESID 48 (A): HA 4.303 4.303 4.246 0.057 RESID 48 (A): C 181.452 181.452 179.724 1.728 RESID 48 (A): CA 55.183 55.183 55.430 -0.247 RESID 48 (A): CB 19.422 19.422 18.286 1.136 RESID 48 (A): H 7.802 7.802 7.923 -0.121 RESID 49 (L): N 121.199 121.199 119.360 1.839 RESID 49 (L): HA 4.223 4.223 4.267 -0.044 RESID 49 (L): C 178.192 178.192 179.824 -1.632 RESID 49 (L): CA 58.561 58.561 58.240 0.321 RESID 49 (L): CB 42.451 42.451 40.922 1.529 RESID 49 (L): H 8.802 8.802 8.249 0.553 RESID 50 (E): N 119.782 119.782 118.434 1.348 RESID 50 (E): HA 3.490 3.490 4.172 -0.682 RESID 50 (E): C 180.303 180.303 179.899 0.404 RESID 50 (E): CA 59.851 59.851 59.167 0.684 RESID 50 (E): CB 31.108 31.108 28.922 2.186 RESID 50 (E): H 8.762 8.762 8.114 0.648 RESID 51 (E): N 116.902 116.902 119.929 -3.027 RESID 51 (E): HA 4.052 4.052 4.074 -0.022 RESID 51 (E): C 178.334 178.334 179.380 -1.046 RESID 51 (E): CA 58.618 58.618 58.976 -0.358 RESID 51 (E): CB 30.082 30.082 29.376 0.706 RESID 51 (E): H 7.953 7.953 7.974 -0.021 RESID 52 (Y): N 119.999 119.999 117.785 2.214 RESID 52 (Y): HA 3.882 3.882 4.272 -0.390 RESID 52 (Y): C 177.384 177.384 178.146 -0.762 RESID 52 (Y): CA 61.600 61.600 61.107 0.493 RESID 52 (Y): CB 39.645 39.645 38.675 0.970 RESID 52 (Y): H 8.078 8.078 8.095 -0.017 RESID 53 (F): N 113.650 113.650 114.987 -1.337 RESID 53 (F): HA 4.186 4.186 4.443 -0.257 RESID 53 (F): C 174.485 174.485 175.555 -1.070 RESID 53 (F): CA 59.244 59.244 58.863 0.381 RESID 53 (F): CB 40.040 40.040 39.132 0.908 RESID 53 (F): H 8.244 8.244 8.199 0.045 RESID 54 (D): N 119.712 119.712 117.884 1.828 RESID 54 (D): HA 4.380 4.380 4.465 -0.085 RESID 54 (D): C 174.118 174.118 175.395 -1.277 RESID 54 (D): CA 54.863 54.863 55.715 -0.852 RESID 54 (D): CB 39.156 39.156 38.992 0.164 RESID 54 (D): H 7.596 7.596 8.221 -0.625 RESID 55 (F): N 113.804 113.804 115.591 -1.787 RESID 55 (F): HA 5.075 5.075 4.949 0.126 RESID 55 (F): C 174.384 174.384 173.702 0.682 RESID 55 (F): CA 54.436 54.436 55.705 -1.269 RESID 55 (F): CB 40.630 40.630 41.087 -0.457 RESID 55 (F): H 7.725 7.725 8.101 -0.376 RESID 56 (S): N 114.319 114.319 115.469 -1.150 RESID 56 (S): HA 5.149 5.149 4.482 0.667 RESID 56 (S): C 174.100 174.100 172.835 1.265 RESID 56 (S): CA 56.800 56.800 55.875 0.925 RESID 56 (S): CB 65.011 65.011 64.458 0.553 RESID 56 (S): H 8.727 8.727 8.042 0.685 RESID 57 (V): N 128.316 128.316 127.249 1.067 RESID 57 (V): HA 4.244 4.244 3.812 0.432 RESID 57 (V): C 175.637 175.637 175.743 -0.106 RESID 57 (V): CA 61.754 61.754 62.569 -0.814 RESID 57 (V): CB 32.873 32.873 32.091 0.782 RESID 57 (V): H 10.222 10.222 8.064 2.158 RESID 58 (D): N 130.058 130.058 126.353 3.705 RESID 58 (D): HA 4.846 4.846 4.492 0.354 RESID 58 (D): C 177.205 177.205 177.246 -0.041 RESID 58 (D): CA 53.476 53.476 54.634 -1.158 RESID 58 (D): CB 42.665 42.665 43.006 -0.341 RESID 58 (D): H 9.396 9.396 8.149 1.247 RESID 59 (D): N 122.564 122.564 125.090 -2.526 RESID 59 (D): HA 4.280 4.280 4.361 -0.081 RESID 59 (D): C 177.291 177.291 177.361 -0.070 RESID 59 (D): CA 57.460 57.460 56.825 0.635 RESID 59 (D): CB 40.730 40.730 41.051 -0.321 RESID 59 (D): H 8.696 8.696 8.782 -0.086 RESID 60 (D): N 115.817 115.817 118.308 -2.491 RESID 60 (D): HA 4.559 4.559 4.552 0.007 RESID 60 (D): C 176.939 176.939 176.579 0.360 RESID 60 (D): CA 54.861 54.861 55.749 -0.888 RESID 60 (D): CB 40.415 40.415 40.913 -0.498 RESID 60 (D): H 8.460 8.460 8.134 0.326 RESID 61 (E): N 118.478 118.478 116.704 1.774 RESID 61 (E): HA 4.301 4.301 4.368 -0.067 RESID 61 (E): C 175.841 175.841 176.349 -0.508 RESID 61 (E): CA 57.304 57.304 56.025 1.279 RESID 61 (E): CB 31.491 31.491 30.977 0.514 RESID 61 (E): H 7.903 7.903 7.632 0.271 RESID 62 (I): N 117.759 117.759 122.033 -4.274 RESID 62 (I): HA 4.165 4.165 3.844 0.321 RESID 62 (I): C 174.069 174.069 175.193 -1.124 RESID 62 (I): CA 59.494 59.494 62.076 -2.582 RESID 62 (I): CB 39.135 39.135 37.299 1.836 RESID 62 (I): H 7.396 7.396 7.281 0.115 RESID 63 (S): N 119.980 119.980 121.664 -1.684 RESID 63 (S): HA 4.789 4.789 4.715 0.074 RESID 63 (S): CA 56.772 56.772 55.966 0.806 RESID 63 (S): CB 66.916 66.916 65.869 1.047 RESID 63 (S): H 8.384 8.384 8.264 0.120 RESID 64 (A): HA 4.027 4.027 4.325 -0.298 RESID 64 (A): C 180.211 180.211 179.942 0.269 RESID 64 (A): CA 55.501 55.501 54.776 0.725 RESID 64 (A): CB 18.010 18.010 18.768 -0.758 RESID 65 (Q): N 116.123 116.123 116.194 -0.071 RESID 65 (Q): HA 4.065 4.065 4.180 -0.115 RESID 65 (Q): C 178.564 178.564 178.179 0.385 RESID 65 (Q): CA 58.739 58.739 57.385 1.354 RESID 65 (Q): CB 28.443 28.443 27.933 0.510 RESID 65 (Q): H 7.990 7.990 8.030 -0.040 RESID 66 (T): N 119.153 119.153 116.295 2.858 RESID 66 (T): HA 3.631 3.631 4.121 -0.490 RESID 66 (T): C 174.748 174.748 174.504 0.244 RESID 66 (T): CA 66.591 66.591 65.411 1.180 RESID 66 (T): CB 68.702 68.702 68.774 -0.072 RESID 66 (T): H 7.738 7.738 7.389 0.349 RESID 67 (F): N 115.088 115.088 116.452 -1.364 RESID 67 (F): HA 4.237 4.237 4.733 -0.496 RESID 67 (F): C 173.600 173.600 176.431 -2.831 RESID 67 (F): CA 57.522 57.522 57.567 -0.045 RESID 67 (F): CB 39.706 39.706 38.452 1.254 RESID 67 (F): H 7.180 7.180 7.649 -0.469 RESID 68 (E): N 122.222 122.222 119.972 2.250 RESID 68 (E): HA 4.167 4.167 4.107 0.060 RESID 68 (E): C 178.581 178.581 176.709 1.872 RESID 68 (E): CA 60.726 60.726 59.730 0.997 RESID 68 (E): CB 30.748 30.748 29.831 0.917 RESID 68 (E): H 7.421 7.421 7.847 -0.426 RESID 69 (T): N 106.383 106.383 106.934 -0.551 RESID 69 (T): HA 5.477 5.477 4.907 0.570 RESID 69 (T): C 174.775 174.775 174.440 0.335 RESID 69 (T): CA 58.798 58.798 59.042 -0.244 RESID 69 (T): CB 74.841 74.841 72.946 1.895 RESID 69 (T): H 8.534 8.534 7.218 1.316 RESID 70 (L): N 120.326 120.326 122.187 -1.861 RESID 70 (L): HA 4.143 4.143 4.200 -0.057 RESID 70 (L): C 178.174 178.174 178.211 -0.037 RESID 70 (L): CA 58.266 58.266 57.109 1.157 RESID 70 (L): CB 40.870 40.870 42.065 -1.195 RESID 70 (L): H 7.991 7.991 8.543 -0.552 RESID 71 (G): N 106.588 106.588 105.243 1.345 RESID 71 (G): C 175.300 175.300 176.082 -0.782 RESID 71 (G): CA 47.337 47.337 47.249 0.088 RESID 71 (G): H 9.019 9.019 8.497 0.522 RESID 72 (S): N 120.200 120.200 118.430 1.770 RESID 72 (S): HA 4.090 4.090 4.141 -0.051 RESID 72 (S): C 177.631 177.631 176.229 1.402 RESID 72 (S): CA 62.329 62.329 62.384 -0.055 RESID 72 (S): H 8.709 8.709 7.416 1.293 RESID 73 (L): N 129.169 129.169 121.521 7.648 RESID 73 (L): HA 4.240 4.240 4.079 0.161 RESID 73 (L): C 176.439 176.439 178.958 -2.519 RESID 73 (L): CA 57.802 57.802 57.433 0.369 RESID 73 (L): CB 41.859 41.859 40.377 1.482 RESID 73 (L): H 7.800 7.800 7.507 0.293 RESID 74 (A): N 121.721 121.721 121.929 -0.208 RESID 74 (A): HA 3.989 3.989 3.943 0.046 RESID 74 (A): C 180.456 180.456 179.796 0.660 RESID 74 (A): CA 55.702 55.702 55.136 0.566 RESID 74 (A): CB 17.716 17.716 18.392 -0.676 RESID 74 (A): H 8.612 8.612 8.078 0.534 RESID 75 (L): N 122.095 122.095 119.246 2.849 RESID 75 (L): HA 4.057 4.057 3.739 0.318 RESID 75 (L): C 178.805 178.805 179.036 -0.231 RESID 75 (L): CA 57.769 57.769 57.609 0.160 RESID 75 (L): CB 41.822 41.822 40.663 1.159 RESID 75 (L): H 8.777 8.777 7.942 0.835 RESID 76 (F): N 122.741 122.741 117.870 4.871 RESID 76 (F): HA 4.262 4.262 4.320 -0.058 RESID 76 (F): C 176.878 176.878 178.740 -1.862 RESID 76 (F): CA 61.232 61.232 62.024 -0.792 RESID 76 (F): CB 38.549 38.549 38.291 0.258 RESID 76 (F): H 7.889 7.889 8.147 -0.258 RESID 77 (V): N 119.641 119.641 115.872 3.769 RESID 77 (V): HA 2.778 2.778 3.739 -0.961 RESID 77 (V): C 176.414 176.414 177.738 -1.324 RESID 77 (V): CA 66.968 66.968 66.430 0.538 RESID 77 (V): CB 31.186 31.186 30.390 0.796 RESID 77 (V): H 7.599 7.599 8.248 -0.649 RESID 78 (E): N 118.850 118.850 119.467 -0.617 RESID 78 (E): HA 3.773 3.773 4.159 -0.386 RESID 78 (E): C 179.007 179.007 178.572 0.435 RESID 78 (E): CA 59.540 59.540 58.738 0.802 RESID 78 (E): CB 29.778 29.778 29.462 0.316 RESID 78 (E): H 7.740 7.740 7.754 -0.014 RESID 79 (H): N 120.328 120.328 117.957 2.371 RESID 79 (H): HA 4.201 4.201 4.590 -0.389 RESID 79 (H): C 178.242 178.242 177.608 0.634 RESID 79 (H): CA 59.238 59.238 58.776 0.462 RESID 79 (H): CB 29.938 29.938 29.767 0.171 RESID 79 (H): H 8.354 8.354 7.976 0.378 RESID 80 (K): N 121.044 121.044 120.424 0.620 RESID 80 (K): HA 3.567 3.567 4.277 -0.710 RESID 80 (K): C 179.199 179.199 179.020 0.179 RESID 80 (K): CA 56.987 56.987 58.646 -1.659 RESID 80 (K): CB 30.176 30.176 32.224 -2.048 RESID 80 (K): H 7.908 7.908 7.964 -0.056 RESID 81 (L): N 118.698 118.698 118.556 0.142 RESID 81 (L): HA 4.158 4.158 4.312 -0.154 RESID 81 (L): C 178.593 178.593 178.517 0.076 RESID 81 (L): CA 56.396 56.396 56.705 -0.309 RESID 81 (L): CB 42.309 42.309 41.166 1.143 RESID 81 (L): H 7.784 7.784 7.979 -0.195 RESID 82 (S): N 114.826 114.826 112.685 2.141 RESID 82 (S): HA 4.358 4.358 4.446 -0.088 RESID 82 (S): C 174.810 174.810 174.533 0.277 RESID 82 (S): CA 59.567 59.567 59.788 -0.221 RESID 82 (S): CB 63.859 63.859 63.988 -0.129 RESID 82 (S): H 7.738 7.738 8.242 -0.504 N HA C CA CB H RESID 3 (H): -2.808 0.419 -1.908 -0.665 0.860 0.076 RESID 4 (L): 1.959 -0.442 -0.747 1.603 1.124 -0.525 RESID 5 (E): -1.686 -0.085 -0.114 0.376 -0.100 0.729 RESID 6 (A): 0.666 -0.053 0.351 0.555 0.582 0.571 RESID 7 (V): -2.792 -0.132 -0.495 0.354 -0.271 0.292 RESID 8 (R): 2.622 -0.388 -0.647 1.240 1.179 0.559 RESID 9 (N): -0.466 -0.229 0.647 0.254 -0.620 0.152 RESID 10 (I): 3.099 0.301 0.024 -0.071 0.794 0.369 RESID 11 (L): 0.008 -0.297 -0.394 0.243 0.891 0.276 RESID 12 (G): -2.355 ----- -0.254 0.613 ----- 0.164 RESID 13 (D): 0.676 -0.042 0.943 0.624 -0.362 0.318 RESID 14 (V): 1.788 -0.060 -0.123 0.065 0.037 0.670 RESID 15 (L): -0.355 -0.004 -1.013 -0.824 -1.640 0.093 RESID 16 (N): 0.297 -0.069 0.781 0.071 -0.917 -0.149 RESID 17 (L): -4.020 -0.329 0.242 0.717 1.699 0.642 RESID 18 (G): 1.112 ----- ----- -0.621 ----- 0.487 RESID 19 (E): ----- -0.332 -0.169 1.672 -0.956 ----- RESID 20 (R): -1.520 0.057 0.871 -0.447 -0.003 0.108 RESID 21 (K): 1.900 -0.394 -1.677 0.140 0.232 -0.557 RESID 22 (H): -1.250 -0.246 0.874 0.788 -0.211 -0.820 RESID 23 (T): -6.624 0.171 0.462 -0.141 0.406 -0.043 RESID 24 (L): 1.246 -0.224 0.877 1.091 -0.548 -0.132 RESID 25 (T): 1.697 0.044 0.071 0.062 0.251 1.529 RESID 26 (A): 0.538 -0.361 ----- 0.357 0.333 0.756 RESID 27 (S): ----- 0.127 -0.345 -1.140 1.000 ----- RESID 28 (S): 4.334 -0.215 -0.572 2.906 -0.714 0.903 RESID 29 (V): 2.613 0.127 1.020 -0.899 -0.462 -0.192 RESID 30 (L): 0.769 0.194 -0.329 -1.245 -1.996 -0.482 RESID 31 (L): 2.241 0.084 0.400 0.593 -0.084 -0.202 RESID 32 (G): 1.004 ----- -0.558 -0.025 ----- 0.345 RESID 33 (N): -1.944 0.158 -1.464 -0.512 2.228 -0.470 RESID 34 (I): -2.030 0.116 ----- -0.139 1.830 -0.437 RESID 35 (P): ----- -0.211 0.951 0.615 -0.106 ----- RESID 36 (E): 0.649 -0.407 1.057 3.459 0.590 1.319 RESID 37 (L): -2.780 0.037 -2.591 -1.933 0.547 0.304 RESID 38 (D): 1.630 -0.045 -0.674 -1.332 -2.737 -0.037 RESID 39 (S): -2.364 -0.228 -0.857 -0.313 2.564 0.110 RESID 40 (M): 2.288 -0.029 -0.224 0.778 0.667 -0.845 RESID 41 (A): 2.037 0.058 0.501 0.378 1.512 0.312 RESID 42 (V): 3.091 -0.406 -0.155 1.649 -0.011 0.013 RESID 43 (V): -2.858 0.105 0.589 0.019 0.425 -0.498 RESID 44 (N): 1.488 0.055 0.834 -0.338 -0.759 -0.091 RESID 45 (V): 7.585 -0.218 -0.871 1.403 -0.185 1.451 RESID 46 (I): -0.997 0.021 -0.204 -0.522 -1.423 0.649 RESID 47 (T): -0.250 0.508 0.020 -0.881 0.456 0.651 RESID 48 (A): -0.599 0.057 1.728 -0.247 1.136 -0.121 RESID 49 (L): 1.839 -0.044 -1.632 0.321 1.529 0.553 RESID 50 (E): 1.348 -0.682 0.404 0.684 2.186 0.648 RESID 51 (E): -3.027 -0.022 -1.046 -0.358 0.706 -0.021 RESID 52 (Y): 2.214 -0.390 -0.762 0.493 0.970 -0.017 RESID 53 (F): -1.337 -0.257 -1.070 0.381 0.908 0.045 RESID 54 (D): 1.828 -0.085 -1.277 -0.852 0.164 -0.625 RESID 55 (F): -1.787 0.126 0.682 -1.269 -0.457 -0.376 RESID 56 (S): -1.150 0.667 1.265 0.925 0.553 0.685 RESID 57 (V): 1.067 0.432 -0.106 -0.814 0.782 2.158 RESID 58 (D): 3.705 0.354 -0.041 -1.158 -0.341 1.247 RESID 59 (D): -2.526 -0.081 -0.070 0.635 -0.321 -0.086 RESID 60 (D): -2.491 0.007 0.360 -0.888 -0.498 0.326 RESID 61 (E): 1.774 -0.067 -0.508 1.279 0.514 0.271 RESID 62 (I): -4.274 0.321 -1.124 -2.582 1.836 0.115 RESID 63 (S): -1.684 0.074 ----- 0.806 1.047 0.120 RESID 64 (A): ----- -0.298 0.269 0.725 -0.758 ----- RESID 65 (Q): -0.071 -0.115 0.385 1.354 0.510 -0.040 RESID 66 (T): 2.858 -0.490 0.244 1.180 -0.072 0.349 RESID 67 (F): -1.364 -0.496 -2.831 -0.045 1.254 -0.469 RESID 68 (E): 2.250 0.060 1.872 0.997 0.917 -0.426 RESID 69 (T): -0.551 0.570 0.335 -0.244 1.895 1.316 RESID 70 (L): -1.861 -0.057 -0.037 1.157 -1.195 -0.552 RESID 71 (G): 1.345 ----- -0.782 0.088 ----- 0.522 RESID 72 (S): 1.770 -0.051 1.402 -0.055 ----- 1.293 RESID 73 (L): 7.648 0.161 -2.519 0.369 1.482 0.293 RESID 74 (A): -0.208 0.046 0.660 0.566 -0.676 0.534 RESID 75 (L): 2.849 0.318 -0.231 0.160 1.159 0.835 RESID 76 (F): 4.871 -0.058 -1.862 -0.792 0.258 -0.258 RESID 77 (V): 3.769 -0.961 -1.324 0.538 0.796 -0.649 RESID 78 (E): -0.617 -0.386 0.435 0.802 0.316 -0.014 RESID 79 (H): 2.371 -0.389 0.634 0.462 0.171 0.378 RESID 80 (K): 0.620 -0.710 0.179 -1.659 -2.048 -0.056 RESID 81 (L): 0.142 -0.154 0.076 -0.309 1.143 -0.195 RESID 82 (S): 2.141 -0.088 0.277 -0.221 -0.129 -0.504 DATA CS_STAT_INFO N RMS: 2.529 ppm Count: 77 Average Difference: -0.459 +/- 2.503 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 85 Average Difference: 0.051 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 0.963 ppm Count: 77 Average Difference: 0.149 +/- 0.958 ppm DATA CS_STAT_INFO CA RMS: 0.983 ppm Count: 81 Average Difference: -0.170 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 1.054 ppm Count: 76 Average Difference: -0.279 +/- 1.023 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 77 Average Difference: -0.196 +/- 0.590 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.730 121.730 120.768 0.962 RESID 2 (Q): HA 3.962 3.962 4.342 -0.380 RESID 2 (Q): C 177.291 177.291 177.579 -0.288 RESID 2 (Q): CA 58.391 58.391 57.387 1.004 RESID 2 (Q): CB 28.710 28.710 29.295 -0.585 RESID 2 (Q): H 8.511 8.511 9.140 -0.629 RESID 3 (H): N 116.878 116.878 119.734 -2.856 RESID 3 (H): HA 5.103 5.103 4.735 0.368 RESID 3 (H): C 175.501 175.501 177.618 -2.117 RESID 3 (H): CA 56.347 56.347 58.422 -2.075 RESID 3 (H): CB 30.627 30.627 29.823 0.804 RESID 3 (H): H 8.216 8.216 8.280 -0.064 RESID 4 (L): N 121.540 121.540 118.781 2.759 RESID 4 (L): HA 3.693 3.693 4.110 -0.417 RESID 4 (L): C 177.649 177.649 178.401 -0.752 RESID 4 (L): CA 59.703 59.703 58.109 1.594 RESID 4 (L): CB 42.335 42.335 41.272 1.063 RESID 4 (L): H 7.447 7.447 8.053 -0.606 RESID 5 (E): N 118.441 118.441 118.975 -0.534 RESID 5 (E): HA 3.891 3.891 4.070 -0.179 RESID 5 (E): C 178.162 178.162 178.393 -0.231 RESID 5 (E): CA 59.622 59.622 58.784 0.838 RESID 5 (E): CB 29.077 29.077 28.828 0.249 RESID 5 (E): H 8.561 8.561 7.907 0.654 RESID 6 (A): N 122.005 122.005 122.321 -0.316 RESID 6 (A): HA 4.132 4.132 4.204 -0.072 RESID 6 (A): C 180.421 180.421 180.040 0.381 RESID 6 (A): CA 55.279 55.279 54.674 0.605 RESID 6 (A): CB 18.766 18.766 18.408 0.358 RESID 6 (A): H 8.205 8.205 7.693 0.512 RESID 7 (V): N 116.985 116.985 120.036 -3.051 RESID 7 (V): HA 3.509 3.509 3.694 -0.185 RESID 7 (V): C 177.034 177.034 177.680 -0.646 RESID 7 (V): CA 67.363 67.363 67.671 -0.308 RESID 7 (V): CB 31.439 31.439 31.664 -0.225 RESID 7 (V): H 8.392 8.392 7.996 0.396 RESID 8 (R): N 121.674 121.674 119.224 2.450 RESID 8 (R): HA 3.664 3.664 4.060 -0.396 RESID 8 (R): C 177.810 177.810 178.449 -0.639 RESID 8 (R): CA 60.525 60.525 59.255 1.270 RESID 8 (R): CB 30.666 30.666 29.434 1.232 RESID 8 (R): H 8.784 8.784 8.299 0.485 RESID 9 (N): N 118.102 118.102 118.730 -0.628 RESID 9 (N): HA 4.284 4.284 4.524 -0.240 RESID 9 (N): C 177.890 177.890 177.194 0.696 RESID 9 (N): CA 56.254 56.254 56.062 0.193 RESID 9 (N): CB 37.588 37.588 38.219 -0.631 RESID 9 (N): H 8.144 8.144 7.913 0.231 RESID 10 (I): N 123.614 123.614 120.411 3.203 RESID 10 (I): HA 3.792 3.792 3.617 0.175 RESID 10 (I): C 177.810 177.810 177.740 0.070 RESID 10 (I): CA 65.258 65.258 65.258 0.000 RESID 10 (I): CB 38.734 38.734 38.032 0.702 RESID 10 (I): H 8.137 8.137 7.758 0.379 RESID 11 (L): N 119.797 119.797 119.591 0.206 RESID 11 (L): HA 3.786 3.786 3.995 -0.209 RESID 11 (L): C 179.039 179.039 179.468 -0.429 RESID 11 (L): CA 58.710 58.710 57.978 0.732 RESID 11 (L): CB 42.076 42.076 41.356 0.720 RESID 11 (L): H 8.637 8.637 8.443 0.194 RESID 12 (G): N 103.682 103.682 105.688 -2.006 RESID 12 (G): C 175.242 175.242 175.399 -0.157 RESID 12 (G): CA 47.718 47.718 46.781 0.937 RESID 12 (G): H 8.513 8.513 8.277 0.236 RESID 13 (D): N 122.235 122.235 121.718 0.517 RESID 13 (D): HA 4.585 4.585 4.622 -0.037 RESID 13 (D): C 179.013 179.013 178.016 0.997 RESID 13 (D): CA 56.916 56.916 56.437 0.479 RESID 13 (D): CB 41.046 41.046 41.365 -0.319 RESID 13 (D): H 7.968 7.968 7.718 0.250 RESID 14 (V): N 120.841 120.841 120.080 0.761 RESID 14 (V): HA 3.677 3.677 3.884 -0.207 RESID 14 (V): C 177.797 177.797 177.745 0.052 RESID 14 (V): CA 66.004 66.004 65.479 0.525 RESID 14 (V): CB 32.232 32.232 32.220 0.012 RESID 14 (V): H 8.765 8.765 8.154 0.611 RESID 15 (L): N 114.630 114.630 115.575 -0.945 RESID 15 (L): HA 4.281 4.281 4.407 -0.126 RESID 15 (L): C 175.483 175.483 176.394 -0.911 RESID 15 (L): CA 54.170 54.170 54.435 -0.265 RESID 15 (L): CB 40.694 40.694 41.172 -0.478 RESID 15 (L): H 7.942 7.942 7.845 0.097 RESID 16 (N): N 116.887 116.887 117.226 -0.339 RESID 16 (N): HA 4.534 4.534 4.540 -0.006 RESID 16 (N): C 175.668 175.668 174.743 0.925 RESID 16 (N): CA 53.920 53.920 53.947 -0.027 RESID 16 (N): CB 36.858 36.858 37.365 -0.507 RESID 16 (N): H 7.561 7.561 7.961 -0.400 RESID 17 (L): N 114.676 114.676 120.618 -5.942 RESID 17 (L): HA 4.070 4.070 4.352 -0.282 RESID 17 (L): C 178.415 178.415 178.013 0.402 RESID 17 (L): CA 55.744 55.744 55.796 -0.052 RESID 17 (L): CB 43.276 43.276 42.714 0.562 RESID 17 (L): H 8.233 8.233 8.056 0.177 RESID 18 (G): N 109.665 109.665 107.857 1.808 RESID 18 (G): CA 46.305 46.305 46.941 -0.636 RESID 18 (G): H 8.678 8.678 7.827 0.851 RESID 19 (E): HA 4.128 4.128 4.398 -0.270 RESID 19 (E): C 178.328 178.328 177.455 0.873 RESID 19 (E): CA 58.264 58.264 56.811 1.453 RESID 19 (E): CB 29.080 29.080 29.783 -0.703 RESID 20 (R): N 118.936 118.936 121.383 -2.447 RESID 20 (R): HA 4.175 4.175 4.078 0.097 RESID 20 (R): C 178.912 178.912 177.540 1.372 RESID 20 (R): CA 58.237 58.237 58.824 -0.587 RESID 20 (R): CB 30.056 30.056 30.069 -0.013 RESID 20 (R): H 7.979 7.979 7.803 0.176 RESID 21 (K): N 119.087 119.087 115.780 3.307 RESID 21 (K): HA 3.748 3.748 4.149 -0.401 RESID 21 (K): C 176.559 176.559 178.065 -1.506 RESID 21 (K): CA 59.098 59.098 59.170 -0.072 RESID 21 (K): CB 31.981 31.981 31.535 0.446 RESID 21 (K): H 7.719 7.719 8.152 -0.433 RESID 22 (H): N 115.571 115.571 118.055 -2.484 RESID 22 (H): HA 4.428 4.428 4.498 -0.070 RESID 22 (H): C 176.288 176.288 177.211 -0.923 RESID 22 (H): CA 57.784 57.784 59.306 -1.522 RESID 22 (H): CB 30.470 30.470 30.195 0.275 RESID 22 (H): H 7.124 7.124 7.447 -0.323 RESID 23 (T): N 107.890 107.890 114.592 -6.702 RESID 23 (T): HA 4.355 4.355 4.136 0.219 RESID 23 (T): C 174.650 174.650 174.400 0.250 RESID 23 (T): CA 61.627 61.627 63.208 -1.581 RESID 23 (T): CB 69.475 69.475 69.067 0.408 RESID 23 (T): H 7.441 7.441 7.857 -0.416 RESID 24 (L): N 121.435 121.435 118.530 2.905 RESID 24 (L): HA 4.623 4.623 4.719 -0.096 RESID 24 (L): C 176.537 176.537 175.706 0.831 RESID 24 (L): CA 54.590 54.590 53.167 1.423 RESID 24 (L): CB 43.117 43.117 43.584 -0.467 RESID 24 (L): H 7.059 7.059 7.154 -0.095 RESID 25 (T): N 116.104 116.104 112.054 4.050 RESID 25 (T): HA 4.605 4.605 4.569 0.036 RESID 25 (T): C 175.526 175.526 175.873 -0.347 RESID 25 (T): CA 59.878 59.878 59.621 0.257 RESID 25 (T): CB 71.752 71.752 71.199 0.553 RESID 25 (T): H 9.432 9.432 7.752 1.680 RESID 26 (A): N 122.234 122.234 122.107 0.127 RESID 26 (A): HA 3.809 3.809 4.143 -0.334 RESID 26 (A): CA 55.593 55.593 54.968 0.625 RESID 26 (A): CB 18.654 18.654 18.530 0.124 RESID 26 (A): H 9.142 9.142 8.587 0.555 RESID 27 (S): HA 4.448 4.448 4.401 0.047 RESID 27 (S): C 174.637 174.637 174.362 0.275 RESID 27 (S): CA 58.348 58.348 59.089 -0.741 RESID 27 (S): CB 63.704 63.704 62.652 1.052 RESID 28 (S): N 122.032 122.032 117.994 4.038 RESID 28 (S): HA 4.269 4.269 4.419 -0.150 RESID 28 (S): C 172.904 172.904 173.737 -0.833 RESID 28 (S): CA 60.846 60.846 57.910 2.936 RESID 28 (S): CB 63.063 63.063 63.727 -0.664 RESID 28 (S): H 8.157 8.157 7.407 0.750 RESID 29 (V): N 127.079 127.079 126.920 0.159 RESID 29 (V): HA 4.342 4.342 4.227 0.115 RESID 29 (V): C 176.612 176.612 175.760 0.852 RESID 29 (V): CA 62.448 62.448 62.956 -0.508 RESID 29 (V): CB 32.225 32.225 32.184 0.041 RESID 29 (V): H 8.505 8.505 8.557 -0.052 RESID 30 (L): N 126.014 126.014 125.640 0.374 RESID 30 (L): HA 4.795 4.795 4.564 0.231 RESID 30 (L): C 176.569 176.569 177.379 -0.810 RESID 30 (L): CA 54.532 54.532 55.651 -1.119 RESID 30 (L): CB 41.004 41.004 42.828 -1.825 RESID 30 (L): H 7.954 7.954 8.401 -0.447 RESID 31 (L): N 122.601 122.601 119.103 3.498 RESID 31 (L): HA 4.086 4.086 3.914 0.172 RESID 31 (L): C 177.683 177.683 178.143 -0.460 RESID 31 (L): CA 57.374 57.374 56.572 0.802 RESID 31 (L): CB 41.819 41.819 41.307 0.512 RESID 31 (L): H 7.777 7.777 7.644 0.133 RESID 32 (G): N 114.941 114.941 114.029 0.912 RESID 32 (G): C 173.612 173.612 174.308 -0.696 RESID 32 (G): CA 45.558 45.558 45.705 -0.147 RESID 32 (G): H 9.121 9.121 9.027 0.094 RESID 33 (N): N 117.901 117.901 120.299 -2.398 RESID 33 (N): HA 4.930 4.930 4.721 0.209 RESID 33 (N): C 174.458 174.458 176.400 -1.942 RESID 33 (N): CA 53.819 53.819 54.627 -0.808 RESID 33 (N): CB 41.547 41.547 39.449 2.098 RESID 33 (N): H 7.789 7.789 7.783 0.006 RESID 34 (I): N 120.163 120.163 122.293 -2.130 RESID 34 (I): HA 4.537 4.537 4.360 0.177 RESID 34 (I): CA 58.001 58.001 58.072 -0.071 RESID 34 (I): CB 38.093 38.093 36.122 1.971 RESID 34 (I): H 7.703 7.703 8.066 -0.363 RESID 35 (P): HA 4.173 4.173 4.431 -0.258 RESID 35 (P): C 177.969 177.969 176.771 1.198 RESID 35 (P): CA 65.276 65.276 64.430 0.846 RESID 35 (P): CB 31.934 31.934 32.046 -0.112 RESID 36 (E): N 116.701 116.701 116.625 0.076 RESID 36 (E): HA 3.972 3.972 4.462 -0.490 RESID 36 (E): C 176.612 176.612 175.311 1.301 RESID 36 (E): CA 59.347 59.347 55.931 3.416 RESID 36 (E): CB 29.832 29.832 29.575 0.257 RESID 36 (E): H 9.581 9.581 8.323 1.258 RESID 37 (L): N 121.189 121.189 124.394 -3.205 RESID 37 (L): HA 4.312 4.312 4.264 0.048 RESID 37 (L): C 173.353 173.353 175.441 -2.088 RESID 37 (L): CA 53.278 53.278 54.597 -1.319 RESID 37 (L): CB 40.999 40.999 41.373 -0.374 RESID 37 (L): H 7.560 7.560 7.369 0.191 RESID 38 (D): N 126.468 126.468 123.513 2.955 RESID 38 (D): HA 4.715 4.715 4.798 -0.083 RESID 38 (D): C 175.828 175.828 176.635 -0.807 RESID 38 (D): CA 51.920 51.920 53.118 -1.198 RESID 38 (D): CB 41.556 41.556 42.541 -0.985 RESID 38 (D): H 7.527 7.527 7.787 -0.260 RESID 39 (S): N 113.128 113.128 113.441 -0.313 RESID 39 (S): HA 4.019 4.019 4.147 -0.128 RESID 39 (S): C 175.854 175.854 176.894 -1.040 RESID 39 (S): CA 61.276 61.276 60.964 0.312 RESID 39 (S): CB 65.520 65.520 62.972 2.548 RESID 39 (S): H 8.623 8.623 8.478 0.145 RESID 40 (M): N 121.706 121.706 120.410 1.296 RESID 40 (M): HA 4.303 4.303 4.249 0.054 RESID 40 (M): C 177.755 177.755 178.140 -0.385 RESID 40 (M): CA 57.714 57.714 56.471 1.244 RESID 40 (M): CB 32.386 32.386 31.165 1.221 RESID 40 (M): H 7.802 7.802 7.999 -0.197 RESID 41 (A): N 124.277 124.277 120.789 3.488 RESID 41 (A): HA 4.171 4.171 4.139 0.032 RESID 41 (A): C 179.893 179.893 179.042 0.851 RESID 41 (A): CA 55.101 55.101 54.777 0.324 RESID 41 (A): CB 19.656 19.656 17.955 1.701 RESID 41 (A): H 8.295 8.295 7.945 0.350 RESID 42 (V): N 118.186 118.186 116.042 2.144 RESID 42 (V): HA 2.993 2.993 3.287 -0.294 RESID 42 (V): C 177.327 177.327 177.217 0.110 RESID 42 (V): CA 67.312 67.312 65.323 1.989 RESID 42 (V): CB 31.192 31.192 31.168 0.024 RESID 42 (V): H 8.019 8.019 7.319 0.700 RESID 43 (V): N 118.361 118.361 121.200 -2.839 RESID 43 (V): HA 3.564 3.564 3.468 0.096 RESID 43 (V): C 178.520 178.520 178.146 0.374 RESID 43 (V): CA 66.557 66.557 66.437 0.120 RESID 43 (V): CB 31.500 31.500 31.149 0.351 RESID 43 (V): H 6.942 6.942 7.345 -0.403 RESID 44 (N): N 119.476 119.476 118.209 1.267 RESID 44 (N): HA 4.562 4.562 4.447 0.115 RESID 44 (N): C 178.760 178.760 178.070 0.690 RESID 44 (N): CA 55.836 55.836 56.333 -0.497 RESID 44 (N): CB 37.807 37.807 38.278 -0.471 RESID 44 (N): H 7.789 7.789 7.789 0.000 RESID 45 (V): N 124.029 124.029 116.656 7.373 RESID 45 (V): HA 3.618 3.618 3.845 -0.227 RESID 45 (V): C 177.100 177.100 177.982 -0.882 RESID 45 (V): CA 67.366 67.366 66.082 1.284 RESID 45 (V): CB 31.460 31.460 31.594 -0.134 RESID 45 (V): H 9.055 9.055 7.657 1.398 RESID 46 (I): N 121.006 121.006 121.623 -0.617 RESID 46 (I): HA 3.788 3.788 3.690 0.098 RESID 46 (I): C 177.871 177.871 178.146 -0.275 RESID 46 (I): CA 65.262 65.262 65.588 -0.326 RESID 46 (I): CB 36.167 36.167 37.521 -1.354 RESID 46 (I): H 8.509 8.509 7.935 0.574 RESID 47 (T): N 116.096 116.096 116.467 -0.371 RESID 47 (T): HA 4.391 4.391 3.948 0.443 RESID 47 (T): C 176.365 176.365 176.357 0.008 RESID 47 (T): CA 66.256 66.256 66.880 -0.624 RESID 47 (T): CB 69.098 69.098 68.322 0.776 RESID 47 (T): H 8.512 8.512 7.949 0.563 RESID 48 (A): N 123.948 123.948 124.310 -0.362 RESID 48 (A): HA 4.303 4.303 4.245 0.058 RESID 48 (A): C 181.452 181.452 180.004 1.448 RESID 48 (A): CA 55.183 55.183 55.267 -0.083 RESID 48 (A): CB 19.422 19.422 18.230 1.192 RESID 48 (A): H 7.802 7.802 7.928 -0.126 RESID 49 (L): N 121.199 121.199 119.787 1.412 RESID 49 (L): HA 4.223 4.223 4.207 0.016 RESID 49 (L): C 178.192 178.192 179.637 -1.445 RESID 49 (L): CA 58.561 58.561 58.153 0.409 RESID 49 (L): CB 42.451 42.451 40.788 1.663 RESID 49 (L): H 8.802 8.802 8.281 0.521 RESID 50 (E): N 119.782 119.782 119.035 0.747 RESID 50 (E): HA 3.490 3.490 4.227 -0.737 RESID 50 (E): C 180.303 180.303 179.667 0.636 RESID 50 (E): CA 59.851 59.851 59.221 0.630 RESID 50 (E): CB 31.108 31.108 29.052 2.055 RESID 50 (E): H 8.762 8.762 8.236 0.526 RESID 51 (E): N 116.902 116.902 118.021 -1.119 RESID 51 (E): HA 4.052 4.052 4.141 -0.089 RESID 51 (E): C 178.334 178.334 178.963 -0.629 RESID 51 (E): CA 58.618 58.618 58.419 0.199 RESID 51 (E): CB 30.082 30.082 29.352 0.730 RESID 51 (E): H 7.953 7.953 7.904 0.049 RESID 52 (Y): N 119.999 119.999 117.765 2.234 RESID 52 (Y): HA 3.882 3.882 4.320 -0.438 RESID 52 (Y): C 177.384 177.384 178.042 -0.658 RESID 52 (Y): CA 61.600 61.600 61.395 0.205 RESID 52 (Y): CB 39.645 39.645 38.896 0.749 RESID 52 (Y): H 8.078 8.078 8.003 0.075 RESID 53 (F): N 113.650 113.650 114.599 -0.949 RESID 53 (F): HA 4.186 4.186 4.503 -0.317 RESID 53 (F): C 174.485 174.485 175.549 -1.064 RESID 53 (F): CA 59.244 59.244 58.749 0.495 RESID 53 (F): CB 40.040 40.040 39.103 0.937 RESID 53 (F): H 8.244 8.244 8.334 -0.090 RESID 54 (D): N 119.712 119.712 117.384 2.328 RESID 54 (D): HA 4.380 4.380 4.548 -0.168 RESID 54 (D): C 174.118 174.118 175.441 -1.323 RESID 54 (D): CA 54.863 54.863 55.707 -0.844 RESID 54 (D): CB 39.156 39.156 39.100 0.056 RESID 54 (D): H 7.596 7.596 8.223 -0.627 RESID 55 (F): N 113.804 113.804 116.455 -2.651 RESID 55 (F): HA 5.075 5.075 5.046 0.029 RESID 55 (F): C 174.384 174.384 173.548 0.836 RESID 55 (F): CA 54.436 54.436 55.153 -0.717 RESID 55 (F): CB 40.630 40.630 40.901 -0.271 RESID 55 (F): H 7.725 7.725 8.166 -0.441 RESID 56 (S): N 114.319 114.319 114.890 -0.571 RESID 56 (S): HA 5.149 5.149 4.898 0.251 RESID 56 (S): C 174.100 174.100 173.333 0.767 RESID 56 (S): CA 56.800 56.800 56.736 0.063 RESID 56 (S): CB 65.011 65.011 63.594 1.417 RESID 56 (S): H 8.727 8.727 8.301 0.426 RESID 57 (V): N 128.316 128.316 129.838 -1.522 RESID 57 (V): HA 4.244 4.244 3.745 0.499 RESID 57 (V): C 175.637 175.637 175.335 0.302 RESID 57 (V): CA 61.754 61.754 62.922 -1.168 RESID 57 (V): CB 32.873 32.873 31.312 1.561 RESID 57 (V): H 10.222 10.222 7.958 2.264 RESID 58 (D): N 130.058 130.058 127.588 2.470 RESID 58 (D): HA 4.846 4.846 4.420 0.426 RESID 58 (D): C 177.205 177.205 177.323 -0.118 RESID 58 (D): CA 53.476 53.476 54.452 -0.975 RESID 58 (D): CB 42.665 42.665 42.828 -0.163 RESID 58 (D): H 9.396 9.396 8.119 1.277 RESID 59 (D): N 122.564 122.564 124.779 -2.215 RESID 59 (D): HA 4.280 4.280 4.311 -0.031 RESID 59 (D): C 177.291 177.291 177.760 -0.469 RESID 59 (D): CA 57.460 57.460 57.134 0.326 RESID 59 (D): CB 40.730 40.730 40.924 -0.194 RESID 59 (D): H 8.696 8.696 8.745 -0.049 RESID 60 (D): N 115.817 115.817 119.197 -3.380 RESID 60 (D): HA 4.559 4.559 4.525 0.034 RESID 60 (D): C 176.939 176.939 177.028 -0.089 RESID 60 (D): CA 54.861 54.861 55.934 -1.073 RESID 60 (D): CB 40.415 40.415 40.874 -0.459 RESID 60 (D): H 8.460 8.460 8.191 0.269 RESID 61 (E): N 118.478 118.478 116.210 2.268 RESID 61 (E): HA 4.301 4.301 4.482 -0.181 RESID 61 (E): C 175.841 175.841 176.183 -0.342 RESID 61 (E): CA 57.304 57.304 56.012 1.292 RESID 61 (E): CB 31.491 31.491 30.976 0.515 RESID 61 (E): H 7.903 7.903 7.657 0.246 RESID 62 (I): N 117.759 117.759 121.622 -3.863 RESID 62 (I): HA 4.165 4.165 3.828 0.337 RESID 62 (I): C 174.069 174.069 175.298 -1.229 RESID 62 (I): CA 59.494 59.494 61.680 -2.186 RESID 62 (I): CB 39.135 39.135 37.989 1.146 RESID 62 (I): H 7.396 7.396 7.304 0.092 RESID 63 (S): N 119.980 119.980 120.749 -0.769 RESID 63 (S): HA 4.789 4.789 4.741 0.048 RESID 63 (S): CA 56.772 56.772 56.728 0.044 RESID 63 (S): CB 66.916 66.916 66.090 0.826 RESID 63 (S): H 8.384 8.384 8.145 0.239 RESID 64 (A): HA 4.027 4.027 4.357 -0.330 RESID 64 (A): C 180.211 180.211 179.517 0.694 RESID 64 (A): CA 55.501 55.501 54.767 0.734 RESID 64 (A): CB 18.010 18.010 18.730 -0.720 RESID 65 (Q): N 116.123 116.123 115.060 1.063 RESID 65 (Q): HA 4.065 4.065 4.218 -0.153 RESID 65 (Q): C 178.564 178.564 177.164 1.400 RESID 65 (Q): CA 58.739 58.739 57.068 1.671 RESID 65 (Q): CB 28.443 28.443 28.218 0.225 RESID 65 (Q): H 7.990 7.990 7.748 0.242 RESID 66 (T): N 119.153 119.153 114.297 4.856 RESID 66 (T): HA 3.631 3.631 4.119 -0.488 RESID 66 (T): C 174.748 174.748 174.440 0.308 RESID 66 (T): CA 66.591 66.591 65.096 1.495 RESID 66 (T): CB 68.702 68.702 68.707 -0.005 RESID 66 (T): H 7.738 7.738 7.283 0.455 RESID 67 (F): N 115.088 115.088 116.435 -1.347 RESID 67 (F): HA 4.237 4.237 4.643 -0.406 RESID 67 (F): C 173.600 173.600 176.495 -2.895 RESID 67 (F): CA 57.522 57.522 57.532 -0.010 RESID 67 (F): CB 39.706 39.706 38.408 1.298 RESID 67 (F): H 7.180 7.180 7.476 -0.296 RESID 68 (E): N 122.222 122.222 119.798 2.424 RESID 68 (E): HA 4.167 4.167 4.087 0.080 RESID 68 (E): C 178.581 178.581 176.818 1.763 RESID 68 (E): CA 60.726 60.726 59.565 1.161 RESID 68 (E): CB 30.748 30.748 29.679 1.069 RESID 68 (E): H 7.421 7.421 8.122 -0.701 RESID 69 (T): N 106.383 106.383 107.204 -0.821 RESID 69 (T): HA 5.477 5.477 4.987 0.490 RESID 69 (T): C 174.775 174.775 174.674 0.101 RESID 69 (T): CA 58.798 58.798 58.907 -0.109 RESID 69 (T): CB 74.841 74.841 73.038 1.803 RESID 69 (T): H 8.534 8.534 7.194 1.340 RESID 70 (L): N 120.326 120.326 122.777 -2.451 RESID 70 (L): HA 4.143 4.143 4.078 0.065 RESID 70 (L): C 178.174 178.174 178.281 -0.107 RESID 70 (L): CA 58.266 58.266 57.733 0.533 RESID 70 (L): CB 40.870 40.870 41.971 -1.101 RESID 70 (L): H 7.991 7.991 8.672 -0.681 RESID 71 (G): N 106.588 106.588 104.735 1.853 RESID 71 (G): C 175.300 175.300 176.200 -0.900 RESID 71 (G): CA 47.337 47.337 47.364 -0.026 RESID 71 (G): H 9.019 9.019 8.376 0.643 RESID 72 (S): N 120.200 120.200 118.673 1.527 RESID 72 (S): HA 4.090 4.090 4.273 -0.183 RESID 72 (S): C 177.631 177.631 176.734 0.897 RESID 72 (S): CA 62.329 62.329 62.219 0.110 RESID 72 (S): H 8.709 8.709 7.403 1.306 RESID 73 (L): N 129.169 129.169 121.487 7.682 RESID 73 (L): HA 4.240 4.240 4.042 0.198 RESID 73 (L): C 176.439 176.439 179.044 -2.605 RESID 73 (L): CA 57.802 57.802 57.452 0.350 RESID 73 (L): CB 41.859 41.859 40.453 1.406 RESID 73 (L): H 7.800 7.800 7.500 0.300 RESID 74 (A): N 121.721 121.721 122.268 -0.547 RESID 74 (A): HA 3.989 3.989 4.054 -0.065 RESID 74 (A): C 180.456 180.456 180.001 0.455 RESID 74 (A): CA 55.702 55.702 55.232 0.470 RESID 74 (A): CB 17.716 17.716 18.424 -0.708 RESID 74 (A): H 8.612 8.612 8.079 0.533 RESID 75 (L): N 122.095 122.095 119.437 2.658 RESID 75 (L): HA 4.057 4.057 4.051 0.006 RESID 75 (L): C 178.805 178.805 179.285 -0.480 RESID 75 (L): CA 57.769 57.769 57.745 0.024 RESID 75 (L): CB 41.822 41.822 40.552 1.270 RESID 75 (L): H 8.777 8.777 7.960 0.817 RESID 76 (F): N 122.741 122.741 118.110 4.631 RESID 76 (F): HA 4.262 4.262 3.945 0.317 RESID 76 (F): C 176.878 176.878 178.352 -1.474 RESID 76 (F): CA 61.232 61.232 62.729 -1.497 RESID 76 (F): CB 38.549 38.549 38.430 0.119 RESID 76 (F): H 7.889 7.889 7.937 -0.048 RESID 77 (V): N 119.641 119.641 114.772 4.869 RESID 77 (V): HA 2.778 2.778 3.694 -0.916 RESID 77 (V): C 176.414 176.414 177.646 -1.232 RESID 77 (V): CA 66.968 66.968 66.112 0.856 RESID 77 (V): CB 31.186 31.186 31.248 -0.062 RESID 77 (V): H 7.599 7.599 8.347 -0.748 RESID 78 (E): N 118.850 118.850 121.690 -2.840 RESID 78 (E): HA 3.773 3.773 4.221 -0.448 RESID 78 (E): C 179.007 179.007 179.113 -0.106 RESID 78 (E): CA 59.540 59.540 59.274 0.266 RESID 78 (E): CB 29.778 29.778 28.992 0.786 RESID 78 (E): H 7.740 7.740 8.053 -0.313 RESID 79 (H): N 120.328 120.328 116.538 3.790 RESID 79 (H): HA 4.201 4.201 4.373 -0.172 RESID 79 (H): C 178.242 178.242 177.961 0.281 RESID 79 (H): CA 59.238 59.238 58.192 1.046 RESID 79 (H): CB 29.938 29.938 30.032 -0.094 RESID 79 (H): H 8.354 8.354 8.021 0.333 RESID 80 (K): N 121.044 121.044 120.252 0.792 RESID 80 (K): HA 3.567 3.567 4.374 -0.807 RESID 80 (K): C 179.199 179.199 179.292 -0.093 RESID 80 (K): CA 56.987 56.987 58.659 -1.672 RESID 80 (K): CB 30.176 30.176 32.315 -2.139 RESID 80 (K): H 7.908 7.908 7.960 -0.052 RESID 81 (L): N 118.698 118.698 119.175 -0.477 RESID 81 (L): HA 4.158 4.158 4.348 -0.190 RESID 81 (L): C 178.593 178.593 178.556 0.037 RESID 81 (L): CA 56.396 56.396 56.001 0.395 RESID 81 (L): CB 42.309 42.309 40.219 2.090 RESID 81 (L): H 7.784 7.784 7.931 -0.147 RESID 82 (S): N 114.826 114.826 114.083 0.743 RESID 82 (S): HA 4.358 4.358 4.333 0.025 RESID 82 (S): C 174.810 174.810 174.915 -0.105 RESID 82 (S): CA 59.567 59.567 60.117 -0.550 RESID 82 (S): CB 63.859 63.859 63.172 0.687 RESID 82 (S): H 7.738 7.738 7.906 -0.168 N HA C CA CB H RESID 3 (H): -2.856 0.368 -2.117 -2.075 0.804 -0.064 RESID 4 (L): 2.759 -0.417 -0.752 1.594 1.063 -0.606 RESID 5 (E): -0.534 -0.179 -0.231 0.838 0.249 0.654 RESID 6 (A): -0.316 -0.072 0.381 0.605 0.358 0.512 RESID 7 (V): -3.051 -0.185 -0.646 -0.308 -0.225 0.396 RESID 8 (R): 2.450 -0.396 -0.639 1.270 1.232 0.485 RESID 9 (N): -0.628 -0.240 0.696 0.193 -0.631 0.231 RESID 10 (I): 3.203 0.175 0.070 0.000 0.702 0.379 RESID 11 (L): 0.206 -0.209 -0.429 0.732 0.720 0.194 RESID 12 (G): -2.006 ----- -0.157 0.937 ----- 0.236 RESID 13 (D): 0.517 -0.037 0.997 0.479 -0.319 0.250 RESID 14 (V): 0.761 -0.207 0.052 0.525 0.012 0.611 RESID 15 (L): -0.945 -0.126 -0.911 -0.265 -0.478 0.097 RESID 16 (N): -0.339 -0.006 0.925 -0.027 -0.507 -0.400 RESID 17 (L): -5.942 -0.282 0.402 -0.052 0.562 0.177 RESID 18 (G): 1.808 ----- ----- -0.636 ----- 0.851 RESID 19 (E): ----- -0.270 0.873 1.453 -0.703 ----- RESID 20 (R): -2.447 0.097 1.372 -0.587 -0.013 0.176 RESID 21 (K): 3.307 -0.401 -1.506 -0.072 0.446 -0.433 RESID 22 (H): -2.484 -0.070 -0.923 -1.522 0.275 -0.323 RESID 23 (T): -6.702 0.219 0.250 -1.581 0.408 -0.416 RESID 24 (L): 2.905 -0.096 0.831 1.423 -0.467 -0.095 RESID 25 (T): 4.050 0.036 -0.347 0.257 0.553 1.680 RESID 26 (A): 0.127 -0.334 ----- 0.625 0.124 0.555 RESID 27 (S): ----- 0.047 0.275 -0.741 1.052 ----- RESID 28 (S): 4.038 -0.150 -0.833 2.936 -0.664 0.750 RESID 29 (V): 0.159 0.115 0.852 -0.508 0.041 -0.052 RESID 30 (L): 0.374 0.231 -0.810 -1.119 -1.825 -0.447 RESID 31 (L): 3.498 0.172 -0.460 0.802 0.512 0.133 RESID 32 (G): 0.912 ----- -0.696 -0.147 ----- 0.094 RESID 33 (N): -2.398 0.209 -1.942 -0.808 2.098 0.006 RESID 34 (I): -2.130 0.177 ----- -0.071 1.971 -0.363 RESID 35 (P): ----- -0.258 1.198 0.846 -0.112 ----- RESID 36 (E): 0.076 -0.490 1.301 3.416 0.257 1.258 RESID 37 (L): -3.205 0.048 -2.088 -1.319 -0.374 0.191 RESID 38 (D): 2.955 -0.083 -0.807 -1.198 -0.985 -0.260 RESID 39 (S): -0.313 -0.128 -1.040 0.312 2.548 0.145 RESID 40 (M): 1.296 0.054 -0.385 1.244 1.221 -0.197 RESID 41 (A): 3.488 0.032 0.851 0.324 1.701 0.350 RESID 42 (V): 2.144 -0.294 0.110 1.989 0.024 0.700 RESID 43 (V): -2.839 0.096 0.374 0.120 0.351 -0.403 RESID 44 (N): 1.267 0.115 0.690 -0.497 -0.471 0.000 RESID 45 (V): 7.373 -0.227 -0.882 1.284 -0.134 1.398 RESID 46 (I): -0.617 0.098 -0.275 -0.326 -1.354 0.574 RESID 47 (T): -0.371 0.443 0.008 -0.624 0.776 0.563 RESID 48 (A): -0.362 0.058 1.448 -0.083 1.192 -0.126 RESID 49 (L): 1.412 0.016 -1.445 0.409 1.663 0.521 RESID 50 (E): 0.747 -0.737 0.636 0.630 2.055 0.526 RESID 51 (E): -1.119 -0.089 -0.629 0.199 0.730 0.049 RESID 52 (Y): 2.234 -0.438 -0.658 0.205 0.749 0.075 RESID 53 (F): -0.949 -0.317 -1.064 0.495 0.937 -0.090 RESID 54 (D): 2.328 -0.168 -1.323 -0.844 0.056 -0.627 RESID 55 (F): -2.651 0.029 0.836 -0.717 -0.271 -0.441 RESID 56 (S): -0.571 0.251 0.767 0.063 1.417 0.426 RESID 57 (V): -1.522 0.499 0.302 -1.168 1.561 2.264 RESID 58 (D): 2.470 0.426 -0.118 -0.975 -0.163 1.277 RESID 59 (D): -2.215 -0.031 -0.469 0.326 -0.194 -0.049 RESID 60 (D): -3.380 0.034 -0.089 -1.073 -0.459 0.269 RESID 61 (E): 2.268 -0.181 -0.342 1.292 0.515 0.246 RESID 62 (I): -3.863 0.337 -1.229 -2.186 1.146 0.092 RESID 63 (S): -0.769 0.048 ----- 0.044 0.826 0.239 RESID 64 (A): ----- -0.330 0.694 0.734 -0.720 ----- RESID 65 (Q): 1.063 -0.153 1.400 1.671 0.225 0.242 RESID 66 (T): 4.856 -0.488 0.308 1.495 -0.005 0.455 RESID 67 (F): -1.347 -0.406 -2.895 -0.010 1.298 -0.296 RESID 68 (E): 2.424 0.080 1.763 1.161 1.069 -0.701 RESID 69 (T): -0.821 0.490 0.101 -0.109 1.803 1.340 RESID 70 (L): -2.451 0.065 -0.107 0.533 -1.101 -0.681 RESID 71 (G): 1.853 ----- -0.900 -0.026 ----- 0.643 RESID 72 (S): 1.527 -0.183 0.897 0.110 ----- 1.306 RESID 73 (L): 7.682 0.198 -2.605 0.350 1.406 0.300 RESID 74 (A): -0.547 -0.065 0.455 0.470 -0.708 0.533 RESID 75 (L): 2.658 0.006 -0.480 0.024 1.270 0.817 RESID 76 (F): 4.631 0.317 -1.474 -1.497 0.119 -0.048 RESID 77 (V): 4.869 -0.916 -1.232 0.856 -0.062 -0.748 RESID 78 (E): -2.840 -0.448 -0.106 0.266 0.786 -0.313 RESID 79 (H): 3.790 -0.172 0.281 1.046 -0.094 0.333 RESID 80 (K): 0.792 -0.807 -0.093 -1.672 -2.139 -0.052 RESID 81 (L): -0.477 -0.190 0.037 0.395 2.090 -0.147 RESID 82 (S): 0.743 0.025 -0.105 -0.550 0.687 -0.168 DATA CS_STAT_INFO N RMS: 2.722 ppm Count: 77 Average Difference: -0.428 +/- 2.706 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 85 Average Difference: 0.052 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.972 ppm Count: 77 Average Difference: 0.183 +/- 0.961 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 81 Average Difference: -0.155 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 0.996 ppm Count: 76 Average Difference: -0.367 +/- 0.932 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 77 Average Difference: -0.213 +/- 0.574 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.730 121.730 122.326 -0.596 RESID 2 (Q): HA 3.962 3.962 4.430 -0.468 RESID 2 (Q): C 177.291 177.291 177.514 -0.223 RESID 2 (Q): CA 58.391 58.391 57.217 1.174 RESID 2 (Q): CB 28.710 28.710 29.223 -0.513 RESID 2 (Q): H 8.511 8.511 9.033 -0.522 RESID 3 (H): N 116.878 116.878 120.890 -4.012 RESID 3 (H): HA 5.103 5.103 4.635 0.468 RESID 3 (H): C 175.501 175.501 177.564 -2.063 RESID 3 (H): CA 56.347 56.347 58.300 -1.953 RESID 3 (H): CB 30.627 30.627 29.656 0.971 RESID 3 (H): H 8.216 8.216 8.199 0.017 RESID 4 (L): N 121.540 121.540 118.770 2.770 RESID 4 (L): HA 3.693 3.693 4.105 -0.412 RESID 4 (L): C 177.649 177.649 178.331 -0.682 RESID 4 (L): CA 59.703 59.703 58.128 1.575 RESID 4 (L): CB 42.335 42.335 41.100 1.235 RESID 4 (L): H 7.447 7.447 8.176 -0.729 RESID 5 (E): N 118.441 118.441 119.683 -1.242 RESID 5 (E): HA 3.891 3.891 4.008 -0.117 RESID 5 (E): C 178.162 178.162 178.443 -0.281 RESID 5 (E): CA 59.622 59.622 59.040 0.582 RESID 5 (E): CB 29.077 29.077 29.615 -0.538 RESID 5 (E): H 8.561 8.561 7.837 0.724 RESID 6 (A): N 122.005 122.005 122.653 -0.648 RESID 6 (A): HA 4.132 4.132 4.272 -0.140 RESID 6 (A): C 180.421 180.421 180.059 0.362 RESID 6 (A): CA 55.279 55.279 54.961 0.318 RESID 6 (A): CB 18.766 18.766 18.280 0.486 RESID 6 (A): H 8.205 8.205 7.734 0.471 RESID 7 (V): N 116.985 116.985 119.664 -2.679 RESID 7 (V): HA 3.509 3.509 3.703 -0.194 RESID 7 (V): C 177.034 177.034 177.802 -0.768 RESID 7 (V): CA 67.363 67.363 66.721 0.642 RESID 7 (V): CB 31.439 31.439 31.130 0.309 RESID 7 (V): H 8.392 8.392 8.020 0.372 RESID 8 (R): N 121.674 121.674 119.101 2.573 RESID 8 (R): HA 3.664 3.664 4.053 -0.389 RESID 8 (R): C 177.810 177.810 178.435 -0.625 RESID 8 (R): CA 60.525 60.525 59.253 1.272 RESID 8 (R): CB 30.666 30.666 29.415 1.251 RESID 8 (R): H 8.784 8.784 8.301 0.483 RESID 9 (N): N 118.102 118.102 118.898 -0.796 RESID 9 (N): HA 4.284 4.284 4.574 -0.290 RESID 9 (N): C 177.890 177.890 177.250 0.640 RESID 9 (N): CA 56.254 56.254 56.151 0.103 RESID 9 (N): CB 37.588 37.588 38.301 -0.713 RESID 9 (N): H 8.144 8.144 7.955 0.189 RESID 10 (I): N 123.614 123.614 120.381 3.233 RESID 10 (I): HA 3.792 3.792 3.563 0.229 RESID 10 (I): C 177.810 177.810 177.933 -0.123 RESID 10 (I): CA 65.258 65.258 65.550 -0.292 RESID 10 (I): CB 38.734 38.734 37.785 0.949 RESID 10 (I): H 8.137 8.137 7.780 0.357 RESID 11 (L): N 119.797 119.797 119.705 0.092 RESID 11 (L): HA 3.786 3.786 4.083 -0.297 RESID 11 (L): C 179.039 179.039 179.452 -0.413 RESID 11 (L): CA 58.710 58.710 58.386 0.324 RESID 11 (L): CB 42.076 42.076 41.200 0.876 RESID 11 (L): H 8.637 8.637 8.334 0.303 RESID 12 (G): N 103.682 103.682 106.143 -2.461 RESID 12 (G): C 175.242 175.242 175.434 -0.192 RESID 12 (G): CA 47.718 47.718 47.016 0.702 RESID 12 (G): H 8.513 8.513 8.400 0.113 RESID 13 (D): N 122.235 122.235 122.335 -0.100 RESID 13 (D): HA 4.585 4.585 4.642 -0.057 RESID 13 (D): C 179.013 179.013 178.638 0.375 RESID 13 (D): CA 56.916 56.916 57.033 -0.117 RESID 13 (D): CB 41.046 41.046 41.468 -0.422 RESID 13 (D): H 7.968 7.968 7.739 0.229 RESID 14 (V): N 120.841 120.841 120.099 0.742 RESID 14 (V): HA 3.677 3.677 3.805 -0.128 RESID 14 (V): C 177.797 177.797 177.924 -0.127 RESID 14 (V): CA 66.004 66.004 65.566 0.438 RESID 14 (V): CB 32.232 32.232 32.290 -0.058 RESID 14 (V): H 8.765 8.765 8.161 0.604 RESID 15 (L): N 114.630 114.630 115.530 -0.900 RESID 15 (L): HA 4.281 4.281 4.305 -0.024 RESID 15 (L): C 175.483 175.483 176.254 -0.771 RESID 15 (L): CA 54.170 54.170 54.728 -0.558 RESID 15 (L): CB 40.694 40.694 42.131 -1.437 RESID 15 (L): H 7.942 7.942 7.690 0.252 RESID 16 (N): N 116.887 116.887 116.481 0.406 RESID 16 (N): HA 4.534 4.534 4.547 -0.013 RESID 16 (N): C 175.668 175.668 174.588 1.080 RESID 16 (N): CA 53.920 53.920 53.944 -0.025 RESID 16 (N): CB 36.858 36.858 37.538 -0.680 RESID 16 (N): H 7.561 7.561 7.893 -0.332 RESID 17 (L): N 114.676 114.676 120.586 -5.910 RESID 17 (L): HA 4.070 4.070 4.422 -0.352 RESID 17 (L): C 178.415 178.415 178.141 0.274 RESID 17 (L): CA 55.744 55.744 55.088 0.656 RESID 17 (L): CB 43.276 43.276 42.471 0.805 RESID 17 (L): H 8.233 8.233 7.932 0.301 RESID 18 (G): N 109.665 109.665 108.306 1.359 RESID 18 (G): CA 46.305 46.305 46.786 -0.481 RESID 18 (G): H 8.678 8.678 8.160 0.518 RESID 19 (E): HA 4.128 4.128 4.371 -0.243 RESID 19 (E): C 178.328 178.328 178.258 0.070 RESID 19 (E): CA 58.264 58.264 56.333 1.931 RESID 19 (E): CB 29.080 29.080 30.054 -0.974 RESID 20 (R): N 118.936 118.936 121.420 -2.484 RESID 20 (R): HA 4.175 4.175 4.144 0.031 RESID 20 (R): C 178.912 178.912 177.811 1.101 RESID 20 (R): CA 58.237 58.237 58.732 -0.495 RESID 20 (R): CB 30.056 30.056 30.212 -0.156 RESID 20 (R): H 7.979 7.979 7.837 0.142 RESID 21 (K): N 119.087 119.087 114.689 4.398 RESID 21 (K): HA 3.748 3.748 4.107 -0.359 RESID 21 (K): C 176.559 176.559 178.969 -2.410 RESID 21 (K): CA 59.098 59.098 58.941 0.157 RESID 21 (K): CB 31.981 31.981 31.482 0.499 RESID 21 (K): H 7.719 7.719 8.302 -0.583 RESID 22 (H): N 115.571 115.571 117.993 -2.422 RESID 22 (H): HA 4.428 4.428 4.446 -0.018 RESID 22 (H): C 176.288 176.288 176.107 0.181 RESID 22 (H): CA 57.784 57.784 58.675 -0.891 RESID 22 (H): CB 30.470 30.470 30.047 0.423 RESID 22 (H): H 7.124 7.124 7.995 -0.871 RESID 23 (T): N 107.890 107.890 111.842 -3.952 RESID 23 (T): HA 4.355 4.355 4.291 0.064 RESID 23 (T): C 174.650 174.650 174.546 0.104 RESID 23 (T): CA 61.627 61.627 61.855 -0.228 RESID 23 (T): CB 69.475 69.475 69.025 0.450 RESID 23 (T): H 7.441 7.441 7.505 -0.064 RESID 24 (L): N 121.435 121.435 119.999 1.436 RESID 24 (L): HA 4.623 4.623 4.823 -0.200 RESID 24 (L): C 176.537 176.537 175.485 1.052 RESID 24 (L): CA 54.590 54.590 53.173 1.417 RESID 24 (L): CB 43.117 43.117 43.749 -0.632 RESID 24 (L): H 7.059 7.059 7.288 -0.229 RESID 25 (T): N 116.104 116.104 111.902 4.202 RESID 25 (T): HA 4.605 4.605 4.561 0.044 RESID 25 (T): C 175.526 175.526 175.301 0.225 RESID 25 (T): CA 59.878 59.878 59.325 0.553 RESID 25 (T): CB 71.752 71.752 71.800 -0.048 RESID 25 (T): H 9.432 9.432 7.883 1.549 RESID 26 (A): N 122.234 122.234 122.341 -0.107 RESID 26 (A): HA 3.809 3.809 4.166 -0.357 RESID 26 (A): CA 55.593 55.593 55.222 0.370 RESID 26 (A): CB 18.654 18.654 18.199 0.455 RESID 26 (A): H 9.142 9.142 8.493 0.649 RESID 27 (S): HA 4.448 4.448 4.337 0.111 RESID 27 (S): C 174.637 174.637 175.043 -0.406 RESID 27 (S): CA 58.348 58.348 59.483 -1.135 RESID 27 (S): CB 63.704 63.704 62.620 1.084 RESID 28 (S): N 122.032 122.032 118.207 3.825 RESID 28 (S): HA 4.269 4.269 4.427 -0.158 RESID 28 (S): C 172.904 172.904 174.015 -1.111 RESID 28 (S): CA 60.846 60.846 58.911 1.935 RESID 28 (S): CB 63.063 63.063 63.959 -0.896 RESID 28 (S): H 8.157 8.157 7.433 0.724 RESID 29 (V): N 127.079 127.079 125.822 1.257 RESID 29 (V): HA 4.342 4.342 4.203 0.139 RESID 29 (V): C 176.612 176.612 175.979 0.633 RESID 29 (V): CA 62.448 62.448 63.204 -0.756 RESID 29 (V): CB 32.225 32.225 32.578 -0.353 RESID 29 (V): H 8.505 8.505 8.669 -0.164 RESID 30 (L): N 126.014 126.014 124.857 1.157 RESID 30 (L): HA 4.795 4.795 4.619 0.176 RESID 30 (L): C 176.569 176.569 177.136 -0.567 RESID 30 (L): CA 54.532 54.532 55.577 -1.045 RESID 30 (L): CB 41.004 41.004 43.015 -2.011 RESID 30 (L): H 7.954 7.954 8.494 -0.540 RESID 31 (L): N 122.601 122.601 119.391 3.210 RESID 31 (L): HA 4.086 4.086 3.981 0.105 RESID 31 (L): C 177.683 177.683 177.825 -0.142 RESID 31 (L): CA 57.374 57.374 56.592 0.782 RESID 31 (L): CB 41.819 41.819 41.174 0.645 RESID 31 (L): H 7.777 7.777 7.867 -0.090 RESID 32 (G): N 114.941 114.941 113.506 1.435 RESID 32 (G): C 173.612 173.612 174.647 -1.035 RESID 32 (G): CA 45.558 45.558 45.409 0.149 RESID 32 (G): H 9.121 9.121 8.660 0.461 RESID 33 (N): N 117.901 117.901 121.760 -3.859 RESID 33 (N): HA 4.930 4.930 4.749 0.181 RESID 33 (N): C 174.458 174.458 176.103 -1.645 RESID 33 (N): CA 53.819 53.819 54.489 -0.670 RESID 33 (N): CB 41.547 41.547 39.547 2.000 RESID 33 (N): H 7.789 7.789 7.812 -0.023 RESID 34 (I): N 120.163 120.163 122.066 -1.903 RESID 34 (I): HA 4.537 4.537 4.466 0.071 RESID 34 (I): CA 58.001 58.001 57.615 0.385 RESID 34 (I): CB 38.093 38.093 36.339 1.754 RESID 34 (I): H 7.703 7.703 7.971 -0.268 RESID 35 (P): HA 4.173 4.173 4.414 -0.241 RESID 35 (P): C 177.969 177.969 176.770 1.199 RESID 35 (P): CA 65.276 65.276 64.320 0.956 RESID 35 (P): CB 31.934 31.934 31.960 -0.026 RESID 36 (E): N 116.701 116.701 116.824 -0.123 RESID 36 (E): HA 3.972 3.972 4.317 -0.345 RESID 36 (E): C 176.612 176.612 176.116 0.496 RESID 36 (E): CA 59.347 59.347 55.890 3.457 RESID 36 (E): CB 29.832 29.832 29.314 0.518 RESID 36 (E): H 9.581 9.581 8.646 0.935 RESID 37 (L): N 121.189 121.189 123.532 -2.343 RESID 37 (L): HA 4.312 4.312 4.291 0.021 RESID 37 (L): C 173.353 173.353 175.330 -1.977 RESID 37 (L): CA 53.278 53.278 54.286 -1.008 RESID 37 (L): CB 40.999 40.999 41.300 -0.301 RESID 37 (L): H 7.560 7.560 7.269 0.291 RESID 38 (D): N 126.468 126.468 124.332 2.136 RESID 38 (D): HA 4.715 4.715 4.717 -0.002 RESID 38 (D): C 175.828 175.828 177.136 -1.308 RESID 38 (D): CA 51.920 51.920 52.956 -1.036 RESID 38 (D): CB 41.556 41.556 43.767 -2.211 RESID 38 (D): H 7.527 7.527 7.743 -0.216 RESID 39 (S): N 113.128 113.128 116.397 -3.269 RESID 39 (S): HA 4.019 4.019 4.083 -0.064 RESID 39 (S): C 175.854 175.854 176.929 -1.075 RESID 39 (S): CA 61.276 61.276 61.780 -0.504 RESID 39 (S): CB 65.520 65.520 62.986 2.534 RESID 39 (S): H 8.623 8.623 8.529 0.094 RESID 40 (M): N 121.706 121.706 118.067 3.639 RESID 40 (M): HA 4.303 4.303 4.255 0.048 RESID 40 (M): C 177.755 177.755 178.012 -0.257 RESID 40 (M): CA 57.714 57.714 56.813 0.901 RESID 40 (M): CB 32.386 32.386 31.582 0.804 RESID 40 (M): H 7.802 7.802 8.061 -0.259 RESID 41 (A): N 124.277 124.277 122.032 2.245 RESID 41 (A): HA 4.171 4.171 4.079 0.092 RESID 41 (A): C 179.893 179.893 179.399 0.494 RESID 41 (A): CA 55.101 55.101 54.965 0.136 RESID 41 (A): CB 19.656 19.656 17.995 1.661 RESID 41 (A): H 8.295 8.295 7.982 0.313 RESID 42 (V): N 118.186 118.186 115.135 3.051 RESID 42 (V): HA 2.993 2.993 3.304 -0.311 RESID 42 (V): C 177.327 177.327 177.507 -0.180 RESID 42 (V): CA 67.312 67.312 65.553 1.759 RESID 42 (V): CB 31.192 31.192 31.009 0.183 RESID 42 (V): H 8.019 8.019 7.644 0.375 RESID 43 (V): N 118.361 118.361 121.611 -3.250 RESID 43 (V): HA 3.564 3.564 3.457 0.107 RESID 43 (V): C 178.520 178.520 178.109 0.411 RESID 43 (V): CA 66.557 66.557 66.574 -0.017 RESID 43 (V): CB 31.500 31.500 31.177 0.323 RESID 43 (V): H 6.942 6.942 7.442 -0.500 RESID 44 (N): N 119.476 119.476 118.397 1.079 RESID 44 (N): HA 4.562 4.562 4.455 0.107 RESID 44 (N): C 178.760 178.760 178.105 0.655 RESID 44 (N): CA 55.836 55.836 56.275 -0.439 RESID 44 (N): CB 37.807 37.807 38.236 -0.429 RESID 44 (N): H 7.789 7.789 7.908 -0.119 RESID 45 (V): N 124.029 124.029 116.381 7.648 RESID 45 (V): HA 3.618 3.618 3.858 -0.240 RESID 45 (V): C 177.100 177.100 177.849 -0.749 RESID 45 (V): CA 67.366 67.366 65.858 1.508 RESID 45 (V): CB 31.460 31.460 31.556 -0.096 RESID 45 (V): H 9.055 9.055 7.634 1.421 RESID 46 (I): N 121.006 121.006 122.241 -1.235 RESID 46 (I): HA 3.788 3.788 3.657 0.131 RESID 46 (I): C 177.871 177.871 177.921 -0.050 RESID 46 (I): CA 65.262 65.262 65.701 -0.438 RESID 46 (I): CB 36.167 36.167 37.623 -1.456 RESID 46 (I): H 8.509 8.509 7.993 0.516 RESID 47 (T): N 116.096 116.096 116.798 -0.702 RESID 47 (T): HA 4.391 4.391 4.082 0.309 RESID 47 (T): C 176.365 176.365 176.653 -0.288 RESID 47 (T): CA 66.256 66.256 66.710 -0.455 RESID 47 (T): CB 69.098 69.098 68.743 0.355 RESID 47 (T): H 8.512 8.512 7.909 0.603 RESID 48 (A): N 123.948 123.948 124.318 -0.370 RESID 48 (A): HA 4.303 4.303 4.224 0.079 RESID 48 (A): C 181.452 181.452 179.561 1.891 RESID 48 (A): CA 55.183 55.183 55.246 -0.063 RESID 48 (A): CB 19.422 19.422 18.122 1.300 RESID 48 (A): H 7.802 7.802 7.850 -0.048 RESID 49 (L): N 121.199 121.199 119.449 1.750 RESID 49 (L): HA 4.223 4.223 4.042 0.181 RESID 49 (L): C 178.192 178.192 179.385 -1.193 RESID 49 (L): CA 58.561 58.561 58.330 0.231 RESID 49 (L): CB 42.451 42.451 40.919 1.532 RESID 49 (L): H 8.802 8.802 8.256 0.546 RESID 50 (E): N 119.782 119.782 118.249 1.533 RESID 50 (E): HA 3.490 3.490 3.418 0.072 RESID 50 (E): C 180.303 180.303 179.552 0.751 RESID 50 (E): CA 59.851 59.851 59.409 0.442 RESID 50 (E): CB 31.108 31.108 29.124 1.984 RESID 50 (E): H 8.762 8.762 8.100 0.662 RESID 51 (E): N 116.902 116.902 119.342 -2.440 RESID 51 (E): HA 4.052 4.052 4.186 -0.134 RESID 51 (E): C 178.334 178.334 178.713 -0.379 RESID 51 (E): CA 58.618 58.618 58.786 -0.168 RESID 51 (E): CB 30.082 30.082 29.682 0.400 RESID 51 (E): H 7.953 7.953 8.053 -0.100 RESID 52 (Y): N 119.999 119.999 118.054 1.945 RESID 52 (Y): HA 3.882 3.882 4.291 -0.409 RESID 52 (Y): C 177.384 177.384 178.154 -0.770 RESID 52 (Y): CA 61.600 61.600 60.877 0.723 RESID 52 (Y): CB 39.645 39.645 38.530 1.115 RESID 52 (Y): H 8.078 8.078 8.389 -0.311 RESID 53 (F): N 113.650 113.650 114.327 -0.677 RESID 53 (F): HA 4.186 4.186 4.548 -0.362 RESID 53 (F): C 174.485 174.485 175.539 -1.054 RESID 53 (F): CA 59.244 59.244 59.444 -0.200 RESID 53 (F): CB 40.040 40.040 39.497 0.543 RESID 53 (F): H 8.244 8.244 8.331 -0.087 RESID 54 (D): N 119.712 119.712 117.823 1.889 RESID 54 (D): HA 4.380 4.380 4.533 -0.153 RESID 54 (D): C 174.118 174.118 175.325 -1.207 RESID 54 (D): CA 54.863 54.863 55.646 -0.783 RESID 54 (D): CB 39.156 39.156 39.078 0.078 RESID 54 (D): H 7.596 7.596 8.203 -0.607 RESID 55 (F): N 113.804 113.804 116.928 -3.124 RESID 55 (F): HA 5.075 5.075 4.843 0.232 RESID 55 (F): C 174.384 174.384 173.313 1.071 RESID 55 (F): CA 54.436 54.436 56.157 -1.721 RESID 55 (F): CB 40.630 40.630 40.593 0.037 RESID 55 (F): H 7.725 7.725 7.900 -0.175 RESID 56 (S): N 114.319 114.319 116.252 -1.933 RESID 56 (S): HA 5.149 5.149 4.682 0.467 RESID 56 (S): C 174.100 174.100 173.084 1.016 RESID 56 (S): CA 56.800 56.800 57.435 -0.635 RESID 56 (S): CB 65.011 65.011 64.874 0.137 RESID 56 (S): H 8.727 8.727 8.352 0.375 RESID 57 (V): N 128.316 128.316 125.220 3.096 RESID 57 (V): HA 4.244 4.244 3.967 0.277 RESID 57 (V): C 175.637 175.637 175.357 0.280 RESID 57 (V): CA 61.754 61.754 62.850 -1.096 RESID 57 (V): CB 32.873 32.873 31.965 0.908 RESID 57 (V): H 10.222 10.222 8.101 2.121 RESID 58 (D): N 130.058 130.058 127.063 2.995 RESID 58 (D): HA 4.846 4.846 4.676 0.170 RESID 58 (D): C 177.205 177.205 176.952 0.253 RESID 58 (D): CA 53.476 53.476 53.337 0.139 RESID 58 (D): CB 42.665 42.665 44.069 -1.404 RESID 58 (D): H 9.396 9.396 8.301 1.095 RESID 59 (D): N 122.564 122.564 123.754 -1.190 RESID 59 (D): HA 4.280 4.280 4.412 -0.132 RESID 59 (D): C 177.291 177.291 177.499 -0.208 RESID 59 (D): CA 57.460 57.460 56.822 0.638 RESID 59 (D): CB 40.730 40.730 41.066 -0.337 RESID 59 (D): H 8.696 8.696 8.727 -0.031 RESID 60 (D): N 115.817 115.817 119.130 -3.313 RESID 60 (D): HA 4.559 4.559 4.471 0.088 RESID 60 (D): C 176.939 176.939 177.639 -0.700 RESID 60 (D): CA 54.861 54.861 56.460 -1.599 RESID 60 (D): CB 40.415 40.415 41.198 -0.783 RESID 60 (D): H 8.460 8.460 8.089 0.371 RESID 61 (E): N 118.478 118.478 115.267 3.211 RESID 61 (E): HA 4.301 4.301 4.440 -0.139 RESID 61 (E): C 175.841 175.841 176.005 -0.164 RESID 61 (E): CA 57.304 57.304 56.904 0.400 RESID 61 (E): CB 31.491 31.491 30.726 0.765 RESID 61 (E): H 7.903 7.903 7.788 0.115 RESID 62 (I): N 117.759 117.759 121.404 -3.645 RESID 62 (I): HA 4.165 4.165 3.833 0.332 RESID 62 (I): C 174.069 174.069 175.392 -1.323 RESID 62 (I): CA 59.494 59.494 61.949 -2.455 RESID 62 (I): CB 39.135 39.135 37.887 1.248 RESID 62 (I): H 7.396 7.396 7.152 0.244 RESID 63 (S): N 119.980 119.980 122.277 -2.297 RESID 63 (S): HA 4.789 4.789 4.730 0.059 RESID 63 (S): CA 56.772 56.772 57.050 -0.278 RESID 63 (S): CB 66.916 66.916 65.370 1.546 RESID 63 (S): H 8.384 8.384 8.381 0.003 RESID 64 (A): HA 4.027 4.027 4.328 -0.301 RESID 64 (A): C 180.211 180.211 179.586 0.625 RESID 64 (A): CA 55.501 55.501 54.819 0.682 RESID 64 (A): CB 18.010 18.010 18.570 -0.560 RESID 65 (Q): N 116.123 116.123 114.594 1.529 RESID 65 (Q): HA 4.065 4.065 4.208 -0.143 RESID 65 (Q): C 178.564 178.564 176.599 1.965 RESID 65 (Q): CA 58.739 58.739 57.346 1.393 RESID 65 (Q): CB 28.443 28.443 27.997 0.446 RESID 65 (Q): H 7.990 7.990 8.049 -0.059 RESID 66 (T): N 119.153 119.153 113.814 5.339 RESID 66 (T): HA 3.631 3.631 4.221 -0.590 RESID 66 (T): C 174.748 174.748 174.515 0.233 RESID 66 (T): CA 66.591 66.591 65.540 1.051 RESID 66 (T): CB 68.702 68.702 68.932 -0.230 RESID 66 (T): H 7.738 7.738 7.423 0.315 RESID 67 (F): N 115.088 115.088 117.233 -2.145 RESID 67 (F): HA 4.237 4.237 4.684 -0.447 RESID 67 (F): C 173.600 173.600 176.874 -3.274 RESID 67 (F): CA 57.522 57.522 57.743 -0.221 RESID 67 (F): CB 39.706 39.706 38.656 1.050 RESID 67 (F): H 7.180 7.180 7.466 -0.286 RESID 68 (E): N 122.222 122.222 119.835 2.387 RESID 68 (E): HA 4.167 4.167 4.122 0.045 RESID 68 (E): C 178.581 178.581 176.744 1.837 RESID 68 (E): CA 60.726 60.726 59.213 1.513 RESID 68 (E): CB 30.748 30.748 29.706 1.042 RESID 68 (E): H 7.421 7.421 8.336 -0.915 RESID 69 (T): N 106.383 106.383 107.087 -0.704 RESID 69 (T): HA 5.477 5.477 4.945 0.532 RESID 69 (T): C 174.775 174.775 174.604 0.171 RESID 69 (T): CA 58.798 58.798 59.108 -0.310 RESID 69 (T): CB 74.841 74.841 72.925 1.916 RESID 69 (T): H 8.534 8.534 7.255 1.279 RESID 70 (L): N 120.326 120.326 122.265 -1.939 RESID 70 (L): HA 4.143 4.143 4.143 0.000 RESID 70 (L): C 178.174 178.174 178.272 -0.098 RESID 70 (L): CA 58.266 58.266 57.380 0.886 RESID 70 (L): CB 40.870 40.870 42.047 -1.177 RESID 70 (L): H 7.991 7.991 8.364 -0.373 RESID 71 (G): N 106.588 106.588 105.199 1.389 RESID 71 (G): C 175.300 175.300 176.105 -0.805 RESID 71 (G): CA 47.337 47.337 47.296 0.041 RESID 71 (G): H 9.019 9.019 8.407 0.612 RESID 72 (S): N 120.200 120.200 118.546 1.654 RESID 72 (S): HA 4.090 4.090 4.224 -0.134 RESID 72 (S): C 177.631 177.631 176.337 1.294 RESID 72 (S): CA 62.329 62.329 62.286 0.043 RESID 72 (S): H 8.709 8.709 7.442 1.267 RESID 73 (L): N 129.169 129.169 121.462 7.707 RESID 73 (L): HA 4.240 4.240 4.055 0.185 RESID 73 (L): C 176.439 176.439 179.000 -2.561 RESID 73 (L): CA 57.802 57.802 57.359 0.443 RESID 73 (L): CB 41.859 41.859 40.373 1.486 RESID 73 (L): H 7.800 7.800 7.498 0.302 RESID 74 (A): N 121.721 121.721 122.185 -0.464 RESID 74 (A): HA 3.989 3.989 3.957 0.032 RESID 74 (A): C 180.456 180.456 179.788 0.668 RESID 74 (A): CA 55.702 55.702 55.197 0.505 RESID 74 (A): CB 17.716 17.716 18.314 -0.598 RESID 74 (A): H 8.612 8.612 8.025 0.587 RESID 75 (L): N 122.095 122.095 119.423 2.672 RESID 75 (L): HA 4.057 4.057 3.908 0.149 RESID 75 (L): C 178.805 178.805 179.204 -0.399 RESID 75 (L): CA 57.769 57.769 58.004 -0.235 RESID 75 (L): CB 41.822 41.822 40.788 1.034 RESID 75 (L): H 8.777 8.777 7.915 0.862 RESID 76 (F): N 122.741 122.741 117.622 5.119 RESID 76 (F): HA 4.262 4.262 4.155 0.107 RESID 76 (F): C 176.878 176.878 178.521 -1.643 RESID 76 (F): CA 61.232 61.232 62.801 -1.569 RESID 76 (F): CB 38.549 38.549 38.351 0.198 RESID 76 (F): H 7.889 7.889 8.004 -0.115 RESID 77 (V): N 119.641 119.641 115.024 4.617 RESID 77 (V): HA 2.778 2.778 3.265 -0.487 RESID 77 (V): C 176.414 176.414 177.561 -1.147 RESID 77 (V): CA 66.968 66.968 65.998 0.970 RESID 77 (V): CB 31.186 31.186 30.978 0.208 RESID 77 (V): H 7.599 7.599 8.172 -0.573 RESID 78 (E): N 118.850 118.850 121.918 -3.068 RESID 78 (E): HA 3.773 3.773 4.120 -0.347 RESID 78 (E): C 179.007 179.007 179.095 -0.088 RESID 78 (E): CA 59.540 59.540 59.214 0.326 RESID 78 (E): CB 29.778 29.778 28.830 0.948 RESID 78 (E): H 7.740 7.740 8.160 -0.420 RESID 79 (H): N 120.328 120.328 117.737 2.591 RESID 79 (H): HA 4.201 4.201 4.362 -0.161 RESID 79 (H): C 178.242 178.242 177.912 0.330 RESID 79 (H): CA 59.238 59.238 59.433 -0.195 RESID 79 (H): CB 29.938 29.938 29.843 0.095 RESID 79 (H): H 8.354 8.354 7.823 0.531 RESID 80 (K): N 121.044 121.044 118.905 2.139 RESID 80 (K): HA 3.567 3.567 4.206 -0.639 RESID 80 (K): C 179.199 179.199 178.802 0.397 RESID 80 (K): CA 56.987 56.987 58.084 -1.097 RESID 80 (K): CB 30.176 30.176 31.833 -1.657 RESID 80 (K): H 7.908 7.908 7.812 0.096 RESID 81 (L): N 118.698 118.698 118.538 0.160 RESID 81 (L): HA 4.158 4.158 4.229 -0.071 RESID 81 (L): C 178.593 178.593 178.572 0.021 RESID 81 (L): CA 56.396 56.396 55.949 0.447 RESID 81 (L): CB 42.309 42.309 40.792 1.517 RESID 81 (L): H 7.784 7.784 7.838 -0.054 RESID 82 (S): N 114.826 114.826 113.652 1.174 RESID 82 (S): HA 4.358 4.358 4.278 0.080 RESID 82 (S): C 174.810 174.810 174.125 0.685 RESID 82 (S): CA 59.567 59.567 60.420 -0.853 RESID 82 (S): CB 63.859 63.859 63.688 0.171 RESID 82 (S): H 7.738 7.738 7.809 -0.071 N HA C CA CB H RESID 3 (H): -4.012 0.468 -2.063 -1.953 0.971 0.017 RESID 4 (L): 2.770 -0.412 -0.682 1.575 1.235 -0.729 RESID 5 (E): -1.242 -0.117 -0.281 0.582 -0.538 0.724 RESID 6 (A): -0.648 -0.140 0.362 0.318 0.486 0.471 RESID 7 (V): -2.679 -0.194 -0.768 0.642 0.309 0.372 RESID 8 (R): 2.573 -0.389 -0.625 1.272 1.251 0.483 RESID 9 (N): -0.796 -0.290 0.640 0.103 -0.713 0.189 RESID 10 (I): 3.233 0.229 -0.123 -0.292 0.949 0.357 RESID 11 (L): 0.092 -0.297 -0.413 0.324 0.876 0.303 RESID 12 (G): -2.461 ----- -0.192 0.702 ----- 0.113 RESID 13 (D): -0.100 -0.057 0.375 -0.117 -0.422 0.229 RESID 14 (V): 0.742 -0.128 -0.127 0.438 -0.058 0.604 RESID 15 (L): -0.900 -0.024 -0.771 -0.558 -1.437 0.252 RESID 16 (N): 0.406 -0.013 1.080 -0.025 -0.680 -0.332 RESID 17 (L): -5.910 -0.352 0.274 0.656 0.805 0.301 RESID 18 (G): 1.359 ----- ----- -0.481 ----- 0.518 RESID 19 (E): ----- -0.243 0.070 1.931 -0.974 ----- RESID 20 (R): -2.484 0.031 1.101 -0.495 -0.156 0.142 RESID 21 (K): 4.398 -0.359 -2.410 0.157 0.499 -0.583 RESID 22 (H): -2.422 -0.018 0.181 -0.891 0.423 -0.871 RESID 23 (T): -3.952 0.064 0.104 -0.228 0.450 -0.064 RESID 24 (L): 1.436 -0.200 1.052 1.417 -0.632 -0.229 RESID 25 (T): 4.202 0.044 0.225 0.553 -0.048 1.549 RESID 26 (A): -0.107 -0.357 ----- 0.370 0.455 0.649 RESID 27 (S): ----- 0.111 -0.406 -1.135 1.084 ----- RESID 28 (S): 3.825 -0.158 -1.111 1.935 -0.896 0.724 RESID 29 (V): 1.257 0.139 0.633 -0.756 -0.353 -0.164 RESID 30 (L): 1.157 0.176 -0.567 -1.045 -2.011 -0.540 RESID 31 (L): 3.210 0.105 -0.142 0.782 0.645 -0.090 RESID 32 (G): 1.435 ----- -1.035 0.149 ----- 0.461 RESID 33 (N): -3.859 0.181 -1.645 -0.670 2.000 -0.023 RESID 34 (I): -1.903 0.071 ----- 0.385 1.754 -0.268 RESID 35 (P): ----- -0.241 1.199 0.956 -0.026 ----- RESID 36 (E): -0.123 -0.345 0.496 3.457 0.518 0.935 RESID 37 (L): -2.343 0.021 -1.977 -1.008 -0.301 0.291 RESID 38 (D): 2.136 -0.002 -1.308 -1.036 -2.211 -0.216 RESID 39 (S): -3.269 -0.064 -1.075 -0.504 2.534 0.094 RESID 40 (M): 3.639 0.048 -0.257 0.901 0.804 -0.259 RESID 41 (A): 2.245 0.092 0.494 0.136 1.661 0.313 RESID 42 (V): 3.051 -0.311 -0.180 1.759 0.183 0.375 RESID 43 (V): -3.250 0.107 0.411 -0.017 0.323 -0.500 RESID 44 (N): 1.079 0.107 0.655 -0.439 -0.429 -0.119 RESID 45 (V): 7.648 -0.240 -0.749 1.508 -0.096 1.421 RESID 46 (I): -1.235 0.131 -0.050 -0.438 -1.456 0.516 RESID 47 (T): -0.702 0.309 -0.288 -0.455 0.355 0.603 RESID 48 (A): -0.370 0.079 1.891 -0.063 1.300 -0.048 RESID 49 (L): 1.750 0.181 -1.193 0.231 1.532 0.546 RESID 50 (E): 1.533 0.072 0.751 0.442 1.984 0.662 RESID 51 (E): -2.440 -0.134 -0.379 -0.168 0.400 -0.100 RESID 52 (Y): 1.945 -0.409 -0.770 0.723 1.115 -0.311 RESID 53 (F): -0.677 -0.362 -1.054 -0.200 0.543 -0.087 RESID 54 (D): 1.889 -0.153 -1.207 -0.783 0.078 -0.607 RESID 55 (F): -3.124 0.232 1.071 -1.721 0.037 -0.175 RESID 56 (S): -1.933 0.467 1.016 -0.635 0.137 0.375 RESID 57 (V): 3.096 0.277 0.280 -1.096 0.908 2.121 RESID 58 (D): 2.995 0.170 0.253 0.139 -1.404 1.095 RESID 59 (D): -1.190 -0.132 -0.208 0.638 -0.337 -0.031 RESID 60 (D): -3.313 0.088 -0.700 -1.599 -0.783 0.371 RESID 61 (E): 3.211 -0.139 -0.164 0.400 0.765 0.115 RESID 62 (I): -3.645 0.332 -1.323 -2.455 1.248 0.244 RESID 63 (S): -2.297 0.059 ----- -0.278 1.546 0.003 RESID 64 (A): ----- -0.301 0.625 0.682 -0.560 ----- RESID 65 (Q): 1.529 -0.143 1.965 1.393 0.446 -0.059 RESID 66 (T): 5.339 -0.590 0.233 1.051 -0.230 0.315 RESID 67 (F): -2.145 -0.447 -3.274 -0.221 1.050 -0.286 RESID 68 (E): 2.387 0.045 1.837 1.513 1.042 -0.915 RESID 69 (T): -0.704 0.532 0.171 -0.310 1.916 1.279 RESID 70 (L): -1.939 0.000 -0.098 0.886 -1.177 -0.373 RESID 71 (G): 1.389 ----- -0.805 0.041 ----- 0.612 RESID 72 (S): 1.654 -0.134 1.294 0.043 ----- 1.267 RESID 73 (L): 7.707 0.185 -2.561 0.443 1.486 0.302 RESID 74 (A): -0.464 0.032 0.668 0.505 -0.598 0.587 RESID 75 (L): 2.672 0.149 -0.399 -0.235 1.034 0.862 RESID 76 (F): 5.119 0.107 -1.643 -1.569 0.198 -0.115 RESID 77 (V): 4.617 -0.487 -1.147 0.970 0.208 -0.573 RESID 78 (E): -3.068 -0.347 -0.088 0.326 0.948 -0.420 RESID 79 (H): 2.591 -0.161 0.330 -0.195 0.095 0.531 RESID 80 (K): 2.139 -0.639 0.397 -1.097 -1.657 0.096 RESID 81 (L): 0.160 -0.071 0.021 0.447 1.517 -0.054 RESID 82 (S): 1.174 0.080 0.685 -0.853 0.171 -0.071 DATA CS_STAT_INFO N RMS: 2.815 ppm Count: 77 Average Difference: -0.448 +/- 2.797 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 85 Average Difference: 0.033 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 1.013 ppm Count: 77 Average Difference: 0.177 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 0.978 ppm Count: 81 Average Difference: -0.111 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 1.021 ppm Count: 76 Average Difference: -0.284 +/- 0.987 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 77 Average Difference: -0.190 +/- 0.559 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.730 121.730 122.476 -0.746 RESID 2 (Q): HA 3.962 3.962 4.417 -0.455 RESID 2 (Q): C 177.291 177.291 176.883 0.408 RESID 2 (Q): CA 58.391 58.391 56.677 1.714 RESID 2 (Q): CB 28.710 28.710 29.430 -0.720 RESID 2 (Q): H 8.511 8.511 9.294 -0.783 RESID 3 (H): N 116.878 116.878 118.912 -2.034 RESID 3 (H): HA 5.103 5.103 4.717 0.386 RESID 3 (H): C 175.501 175.501 176.778 -1.277 RESID 3 (H): CA 56.347 56.347 57.836 -1.489 RESID 3 (H): CB 30.627 30.627 31.270 -0.643 RESID 3 (H): H 8.216 8.216 8.185 0.031 RESID 4 (L): N 121.540 121.540 118.957 2.583 RESID 4 (L): HA 3.693 3.693 4.129 -0.436 RESID 4 (L): C 177.649 177.649 178.176 -0.527 RESID 4 (L): CA 59.703 59.703 58.305 1.398 RESID 4 (L): CB 42.335 42.335 41.296 1.039 RESID 4 (L): H 7.447 7.447 8.245 -0.798 RESID 5 (E): N 118.441 118.441 120.169 -1.728 RESID 5 (E): HA 3.891 3.891 3.961 -0.070 RESID 5 (E): C 178.162 178.162 178.286 -0.124 RESID 5 (E): CA 59.622 59.622 59.268 0.354 RESID 5 (E): CB 29.077 29.077 29.377 -0.300 RESID 5 (E): H 8.561 8.561 8.455 0.106 RESID 6 (A): N 122.005 122.005 121.994 0.011 RESID 6 (A): HA 4.132 4.132 4.182 -0.050 RESID 6 (A): C 180.421 180.421 180.115 0.306 RESID 6 (A): CA 55.279 55.279 54.875 0.404 RESID 6 (A): CB 18.766 18.766 18.323 0.444 RESID 6 (A): H 8.205 8.205 7.711 0.494 RESID 7 (V): N 116.985 116.985 119.696 -2.711 RESID 7 (V): HA 3.509 3.509 3.698 -0.189 RESID 7 (V): C 177.034 177.034 177.690 -0.656 RESID 7 (V): CA 67.363 67.363 67.747 -0.384 RESID 7 (V): CB 31.439 31.439 31.622 -0.183 RESID 7 (V): H 8.392 8.392 8.130 0.262 RESID 8 (R): N 121.674 121.674 119.415 2.259 RESID 8 (R): HA 3.664 3.664 4.024 -0.360 RESID 8 (R): C 177.810 177.810 178.407 -0.597 RESID 8 (R): CA 60.525 60.525 59.350 1.175 RESID 8 (R): CB 30.666 30.666 29.417 1.249 RESID 8 (R): H 8.784 8.784 8.389 0.395 RESID 9 (N): N 118.102 118.102 118.850 -0.748 RESID 9 (N): HA 4.284 4.284 4.525 -0.241 RESID 9 (N): C 177.890 177.890 177.360 0.530 RESID 9 (N): CA 56.254 56.254 56.145 0.109 RESID 9 (N): CB 37.588 37.588 38.249 -0.661 RESID 9 (N): H 8.144 8.144 7.888 0.256 RESID 10 (I): N 123.614 123.614 120.379 3.235 RESID 10 (I): HA 3.792 3.792 3.668 0.124 RESID 10 (I): C 177.810 177.810 177.824 -0.014 RESID 10 (I): CA 65.258 65.258 65.374 -0.116 RESID 10 (I): CB 38.734 38.734 38.092 0.642 RESID 10 (I): H 8.137 8.137 7.793 0.344 RESID 11 (L): N 119.797 119.797 120.011 -0.214 RESID 11 (L): HA 3.786 3.786 4.006 -0.220 RESID 11 (L): C 179.039 179.039 179.485 -0.446 RESID 11 (L): CA 58.710 58.710 58.074 0.636 RESID 11 (L): CB 42.076 42.076 41.453 0.623 RESID 11 (L): H 8.637 8.637 8.492 0.145 RESID 12 (G): N 103.682 103.682 105.483 -1.801 RESID 12 (G): C 175.242 175.242 175.198 0.044 RESID 12 (G): CA 47.718 47.718 46.892 0.826 RESID 12 (G): H 8.513 8.513 8.346 0.167 RESID 13 (D): N 122.235 122.235 122.061 0.174 RESID 13 (D): HA 4.585 4.585 4.549 0.036 RESID 13 (D): C 179.013 179.013 178.422 0.591 RESID 13 (D): CA 56.916 56.916 57.045 -0.129 RESID 13 (D): CB 41.046 41.046 41.284 -0.238 RESID 13 (D): H 7.968 7.968 7.675 0.293 RESID 14 (V): N 120.841 120.841 120.449 0.392 RESID 14 (V): HA 3.677 3.677 3.843 -0.166 RESID 14 (V): C 177.797 177.797 177.831 -0.034 RESID 14 (V): CA 66.004 66.004 65.768 0.236 RESID 14 (V): CB 32.232 32.232 32.163 0.068 RESID 14 (V): H 8.765 8.765 8.205 0.560 RESID 15 (L): N 114.630 114.630 115.890 -1.260 RESID 15 (L): HA 4.281 4.281 4.337 -0.056 RESID 15 (L): C 175.483 175.483 176.378 -0.895 RESID 15 (L): CA 54.170 54.170 54.531 -0.361 RESID 15 (L): CB 40.694 40.694 41.053 -0.359 RESID 15 (L): H 7.942 7.942 7.948 -0.006 RESID 16 (N): N 116.887 116.887 115.798 1.089 RESID 16 (N): HA 4.534 4.534 4.522 0.012 RESID 16 (N): C 175.668 175.668 175.204 0.464 RESID 16 (N): CA 53.920 53.920 53.709 0.211 RESID 16 (N): CB 36.858 36.858 37.786 -0.928 RESID 16 (N): H 7.561 7.561 7.924 -0.363 RESID 17 (L): N 114.676 114.676 120.470 -5.794 RESID 17 (L): HA 4.070 4.070 4.362 -0.292 RESID 17 (L): C 178.415 178.415 178.235 0.180 RESID 17 (L): CA 55.744 55.744 55.553 0.191 RESID 17 (L): CB 43.276 43.276 42.505 0.771 RESID 17 (L): H 8.233 8.233 8.018 0.215 RESID 18 (G): N 109.665 109.665 108.267 1.398 RESID 18 (G): CA 46.305 46.305 46.834 -0.528 RESID 18 (G): H 8.678 8.678 8.024 0.654 RESID 19 (E): HA 4.128 4.128 4.283 -0.155 RESID 19 (E): C 178.328 178.328 178.119 0.209 RESID 19 (E): CA 58.264 58.264 57.158 1.106 RESID 19 (E): CB 29.080 29.080 29.690 -0.610 RESID 20 (R): N 118.936 118.936 119.495 -0.559 RESID 20 (R): HA 4.175 4.175 4.115 0.060 RESID 20 (R): C 178.912 178.912 177.774 1.138 RESID 20 (R): CA 58.237 58.237 58.540 -0.303 RESID 20 (R): CB 30.056 30.056 30.325 -0.269 RESID 20 (R): H 7.979 7.979 7.729 0.250 RESID 21 (K): N 119.087 119.087 114.364 4.723 RESID 21 (K): HA 3.748 3.748 4.092 -0.344 RESID 21 (K): C 176.559 176.559 177.427 -0.868 RESID 21 (K): CA 59.098 59.098 58.657 0.441 RESID 21 (K): CB 31.981 31.981 31.647 0.334 RESID 21 (K): H 7.719 7.719 7.942 -0.223 RESID 22 (H): N 115.571 115.571 118.579 -3.008 RESID 22 (H): HA 4.428 4.428 4.458 -0.030 RESID 22 (H): C 176.288 176.288 175.995 0.293 RESID 22 (H): CA 57.784 57.784 58.128 -0.344 RESID 22 (H): CB 30.470 30.470 30.968 -0.498 RESID 22 (H): H 7.124 7.124 7.717 -0.593 RESID 23 (T): N 107.890 107.890 113.335 -5.445 RESID 23 (T): HA 4.355 4.355 4.078 0.277 RESID 23 (T): C 174.650 174.650 174.836 -0.186 RESID 23 (T): CA 61.627 61.627 62.583 -0.956 RESID 23 (T): CB 69.475 69.475 68.945 0.530 RESID 23 (T): H 7.441 7.441 7.450 -0.009 RESID 24 (L): N 121.435 121.435 119.921 1.514 RESID 24 (L): HA 4.623 4.623 4.903 -0.280 RESID 24 (L): C 176.537 176.537 175.571 0.966 RESID 24 (L): CA 54.590 54.590 53.083 1.507 RESID 24 (L): CB 43.117 43.117 42.600 0.517 RESID 24 (L): H 7.059 7.059 7.440 -0.381 RESID 25 (T): N 116.104 116.104 110.371 5.733 RESID 25 (T): HA 4.605 4.605 4.615 -0.010 RESID 25 (T): C 175.526 175.526 175.509 0.017 RESID 25 (T): CA 59.878 59.878 59.846 0.032 RESID 25 (T): CB 71.752 71.752 70.830 0.922 RESID 25 (T): H 9.432 9.432 7.901 1.531 RESID 26 (A): N 122.234 122.234 120.813 1.421 RESID 26 (A): HA 3.809 3.809 4.196 -0.387 RESID 26 (A): CA 55.593 55.593 54.570 1.023 RESID 26 (A): CB 18.654 18.654 18.428 0.226 RESID 26 (A): H 9.142 9.142 8.562 0.580 RESID 27 (S): HA 4.448 4.448 4.451 -0.003 RESID 27 (S): C 174.637 174.637 173.909 0.728 RESID 27 (S): CA 58.348 58.348 57.345 1.003 RESID 27 (S): CB 63.704 63.704 62.956 0.748 RESID 28 (S): N 122.032 122.032 118.795 3.237 RESID 28 (S): HA 4.269 4.269 4.487 -0.218 RESID 28 (S): C 172.904 172.904 174.056 -1.152 RESID 28 (S): CA 60.846 60.846 58.230 2.616 RESID 28 (S): CB 63.063 63.063 63.563 -0.500 RESID 28 (S): H 8.157 8.157 7.588 0.569 RESID 29 (V): N 127.079 127.079 125.741 1.338 RESID 29 (V): HA 4.342 4.342 4.153 0.189 RESID 29 (V): C 176.612 176.612 175.939 0.673 RESID 29 (V): CA 62.448 62.448 62.932 -0.484 RESID 29 (V): CB 32.225 32.225 31.857 0.368 RESID 29 (V): H 8.505 8.505 8.696 -0.191 RESID 30 (L): N 126.014 126.014 123.299 2.715 RESID 30 (L): HA 4.795 4.795 4.576 0.219 RESID 30 (L): C 176.569 176.569 177.679 -1.110 RESID 30 (L): CA 54.532 54.532 55.732 -1.200 RESID 30 (L): CB 41.004 41.004 43.266 -2.262 RESID 30 (L): H 7.954 7.954 7.872 0.082 RESID 31 (L): N 122.601 122.601 119.036 3.565 RESID 31 (L): HA 4.086 4.086 3.931 0.155 RESID 31 (L): C 177.683 177.683 178.257 -0.574 RESID 31 (L): CA 57.374 57.374 56.534 0.840 RESID 31 (L): CB 41.819 41.819 41.065 0.754 RESID 31 (L): H 7.777 7.777 7.676 0.101 RESID 32 (G): N 114.941 114.941 113.467 1.474 RESID 32 (G): C 173.612 173.612 174.552 -0.940 RESID 32 (G): CA 45.558 45.558 45.863 -0.305 RESID 32 (G): H 9.121 9.121 9.096 0.025 RESID 33 (N): N 117.901 117.901 119.062 -1.161 RESID 33 (N): HA 4.930 4.930 4.731 0.199 RESID 33 (N): C 174.458 174.458 175.866 -1.408 RESID 33 (N): CA 53.819 53.819 54.057 -0.238 RESID 33 (N): CB 41.547 41.547 39.170 2.377 RESID 33 (N): H 7.789 7.789 8.075 -0.286 RESID 34 (I): N 120.163 120.163 122.700 -2.537 RESID 34 (I): HA 4.537 4.537 4.398 0.139 RESID 34 (I): CA 58.001 58.001 57.792 0.209 RESID 34 (I): CB 38.093 38.093 36.445 1.648 RESID 34 (I): H 7.703 7.703 7.882 -0.179 RESID 35 (P): HA 4.173 4.173 4.487 -0.314 RESID 35 (P): C 177.969 177.969 176.772 1.197 RESID 35 (P): CA 65.276 65.276 64.118 1.158 RESID 35 (P): CB 31.934 31.934 32.038 -0.104 RESID 36 (E): N 116.701 116.701 117.650 -0.949 RESID 36 (E): HA 3.972 3.972 4.366 -0.394 RESID 36 (E): C 176.612 176.612 175.660 0.952 RESID 36 (E): CA 59.347 59.347 56.016 3.331 RESID 36 (E): CB 29.832 29.832 29.209 0.624 RESID 36 (E): H 9.581 9.581 8.308 1.273 RESID 37 (L): N 121.189 121.189 124.064 -2.875 RESID 37 (L): HA 4.312 4.312 4.284 0.028 RESID 37 (L): C 173.353 173.353 175.583 -2.230 RESID 37 (L): CA 53.278 53.278 54.632 -1.354 RESID 37 (L): CB 40.999 40.999 41.789 -0.790 RESID 37 (L): H 7.560 7.560 7.212 0.348 RESID 38 (D): N 126.468 126.468 125.562 0.906 RESID 38 (D): HA 4.715 4.715 4.769 -0.054 RESID 38 (D): C 175.828 175.828 177.209 -1.381 RESID 38 (D): CA 51.920 51.920 52.817 -0.897 RESID 38 (D): CB 41.556 41.556 43.994 -2.438 RESID 38 (D): H 7.527 7.527 7.685 -0.158 RESID 39 (S): N 113.128 113.128 116.983 -3.855 RESID 39 (S): HA 4.019 4.019 4.103 -0.084 RESID 39 (S): C 175.854 175.854 176.871 -1.017 RESID 39 (S): CA 61.276 61.276 61.174 0.102 RESID 39 (S): CB 65.520 65.520 62.970 2.550 RESID 39 (S): H 8.623 8.623 8.538 0.085 RESID 40 (M): N 121.706 121.706 120.230 1.476 RESID 40 (M): HA 4.303 4.303 4.111 0.192 RESID 40 (M): C 177.755 177.755 178.293 -0.538 RESID 40 (M): CA 57.714 57.714 56.275 1.440 RESID 40 (M): CB 32.386 32.386 31.050 1.336 RESID 40 (M): H 7.802 7.802 8.340 -0.538 RESID 41 (A): N 124.277 124.277 120.389 3.888 RESID 41 (A): HA 4.171 4.171 4.131 0.040 RESID 41 (A): C 179.893 179.893 179.250 0.643 RESID 41 (A): CA 55.101 55.101 54.769 0.332 RESID 41 (A): CB 19.656 19.656 17.831 1.825 RESID 41 (A): H 8.295 8.295 8.136 0.159 RESID 42 (V): N 118.186 118.186 115.856 2.330 RESID 42 (V): HA 2.993 2.993 3.355 -0.362 RESID 42 (V): C 177.327 177.327 177.257 0.070 RESID 42 (V): CA 67.312 67.312 65.303 2.009 RESID 42 (V): CB 31.192 31.192 31.194 -0.002 RESID 42 (V): H 8.019 8.019 7.212 0.807 RESID 43 (V): N 118.361 118.361 121.265 -2.904 RESID 43 (V): HA 3.564 3.564 3.460 0.104 RESID 43 (V): C 178.520 178.520 178.028 0.492 RESID 43 (V): CA 66.557 66.557 66.449 0.108 RESID 43 (V): CB 31.500 31.500 31.194 0.306 RESID 43 (V): H 6.942 6.942 7.291 -0.349 RESID 44 (N): N 119.476 119.476 118.398 1.078 RESID 44 (N): HA 4.562 4.562 4.459 0.103 RESID 44 (N): C 178.760 178.760 177.859 0.901 RESID 44 (N): CA 55.836 55.836 56.222 -0.386 RESID 44 (N): CB 37.807 37.807 38.103 -0.297 RESID 44 (N): H 7.789 7.789 7.977 -0.188 RESID 45 (V): N 124.029 124.029 117.763 6.266 RESID 45 (V): HA 3.618 3.618 3.953 -0.335 RESID 45 (V): C 177.100 177.100 177.474 -0.374 RESID 45 (V): CA 67.366 67.366 65.871 1.495 RESID 45 (V): CB 31.460 31.460 31.427 0.033 RESID 45 (V): H 9.055 9.055 7.768 1.287 RESID 46 (I): N 121.006 121.006 122.572 -1.566 RESID 46 (I): HA 3.788 3.788 3.657 0.131 RESID 46 (I): C 177.871 177.871 177.830 0.041 RESID 46 (I): CA 65.262 65.262 65.813 -0.551 RESID 46 (I): CB 36.167 36.167 37.373 -1.206 RESID 46 (I): H 8.509 8.509 7.680 0.829 RESID 47 (T): N 116.096 116.096 116.214 -0.118 RESID 47 (T): HA 4.391 4.391 3.850 0.541 RESID 47 (T): C 176.365 176.365 176.108 0.257 RESID 47 (T): CA 66.256 66.256 67.281 -1.025 RESID 47 (T): CB 69.098 69.098 68.211 0.887 RESID 47 (T): H 8.512 8.512 7.951 0.561 RESID 48 (A): N 123.948 123.948 123.787 0.161 RESID 48 (A): HA 4.303 4.303 4.013 0.290 RESID 48 (A): C 181.452 181.452 179.596 1.856 RESID 48 (A): CA 55.183 55.183 55.143 0.040 RESID 48 (A): CB 19.422 19.422 18.258 1.165 RESID 48 (A): H 7.802 7.802 7.841 -0.039 RESID 49 (L): N 121.199 121.199 119.391 1.808 RESID 49 (L): HA 4.223 4.223 4.105 0.118 RESID 49 (L): C 178.192 178.192 179.694 -1.502 RESID 49 (L): CA 58.561 58.561 58.140 0.421 RESID 49 (L): CB 42.451 42.451 40.819 1.631 RESID 49 (L): H 8.802 8.802 8.211 0.591 RESID 50 (E): N 119.782 119.782 118.219 1.563 RESID 50 (E): HA 3.490 3.490 3.989 -0.499 RESID 50 (E): C 180.303 180.303 179.943 0.360 RESID 50 (E): CA 59.851 59.851 59.106 0.745 RESID 50 (E): CB 31.108 31.108 28.882 2.226 RESID 50 (E): H 8.762 8.762 8.111 0.651 RESID 51 (E): N 116.902 116.902 119.748 -2.846 RESID 51 (E): HA 4.052 4.052 4.087 -0.035 RESID 51 (E): C 178.334 178.334 178.773 -0.439 RESID 51 (E): CA 58.618 58.618 58.682 -0.064 RESID 51 (E): CB 30.082 30.082 29.331 0.751 RESID 51 (E): H 7.953 7.953 7.996 -0.043 RESID 52 (Y): N 119.999 119.999 116.801 3.198 RESID 52 (Y): HA 3.882 3.882 4.407 -0.525 RESID 52 (Y): C 177.384 177.384 178.196 -0.812 RESID 52 (Y): CA 61.600 61.600 60.662 0.938 RESID 52 (Y): CB 39.645 39.645 38.779 0.866 RESID 52 (Y): H 8.078 8.078 7.941 0.137 RESID 53 (F): N 113.650 113.650 115.302 -1.652 RESID 53 (F): HA 4.186 4.186 4.490 -0.304 RESID 53 (F): C 174.485 174.485 175.616 -1.131 RESID 53 (F): CA 59.244 59.244 59.082 0.162 RESID 53 (F): CB 40.040 40.040 39.378 0.662 RESID 53 (F): H 8.244 8.244 8.295 -0.051 RESID 54 (D): N 119.712 119.712 119.793 -0.081 RESID 54 (D): HA 4.380 4.380 4.565 -0.185 RESID 54 (D): C 174.118 174.118 174.987 -0.869 RESID 54 (D): CA 54.863 54.863 55.355 -0.492 RESID 54 (D): CB 39.156 39.156 39.544 -0.388 RESID 54 (D): H 7.596 7.596 8.195 -0.599 RESID 55 (F): N 113.804 113.804 117.745 -3.941 RESID 55 (F): HA 5.075 5.075 4.968 0.107 RESID 55 (F): C 174.384 174.384 173.228 1.156 RESID 55 (F): CA 54.436 54.436 56.191 -1.755 RESID 55 (F): CB 40.630 40.630 40.246 0.384 RESID 55 (F): H 7.725 7.725 7.892 -0.167 RESID 56 (S): N 114.319 114.319 115.366 -1.047 RESID 56 (S): HA 5.149 5.149 4.717 0.432 RESID 56 (S): C 174.100 174.100 172.933 1.167 RESID 56 (S): CA 56.800 56.800 56.125 0.675 RESID 56 (S): CB 65.011 65.011 63.860 1.151 RESID 56 (S): H 8.727 8.727 8.255 0.472 RESID 57 (V): N 128.316 128.316 128.075 0.241 RESID 57 (V): HA 4.244 4.244 3.950 0.294 RESID 57 (V): C 175.637 175.637 175.509 0.128 RESID 57 (V): CA 61.754 61.754 62.919 -1.165 RESID 57 (V): CB 32.873 32.873 31.908 0.965 RESID 57 (V): H 10.222 10.222 8.004 2.218 RESID 58 (D): N 130.058 130.058 126.750 3.308 RESID 58 (D): HA 4.846 4.846 4.537 0.309 RESID 58 (D): C 177.205 177.205 177.453 -0.248 RESID 58 (D): CA 53.476 53.476 54.227 -0.751 RESID 58 (D): CB 42.665 42.665 43.115 -0.450 RESID 58 (D): H 9.396 9.396 8.178 1.218 RESID 59 (D): N 122.564 122.564 125.504 -2.940 RESID 59 (D): HA 4.280 4.280 4.326 -0.046 RESID 59 (D): C 177.291 177.291 177.585 -0.294 RESID 59 (D): CA 57.460 57.460 57.536 -0.076 RESID 59 (D): CB 40.730 40.730 41.017 -0.287 RESID 59 (D): H 8.696 8.696 8.886 -0.190 RESID 60 (D): N 115.817 115.817 119.381 -3.564 RESID 60 (D): HA 4.559 4.559 4.550 0.009 RESID 60 (D): C 176.939 176.939 177.335 -0.396 RESID 60 (D): CA 54.861 54.861 56.136 -1.274 RESID 60 (D): CB 40.415 40.415 41.044 -0.629 RESID 60 (D): H 8.460 8.460 8.183 0.277 RESID 61 (E): N 118.478 118.478 116.889 1.589 RESID 61 (E): HA 4.301 4.301 4.548 -0.247 RESID 61 (E): C 175.841 175.841 176.324 -0.483 RESID 61 (E): CA 57.304 57.304 56.285 1.020 RESID 61 (E): CB 31.491 31.491 30.708 0.783 RESID 61 (E): H 7.903 7.903 7.776 0.127 RESID 62 (I): N 117.759 117.759 121.979 -4.220 RESID 62 (I): HA 4.165 4.165 3.964 0.201 RESID 62 (I): C 174.069 174.069 175.264 -1.195 RESID 62 (I): CA 59.494 59.494 61.814 -2.320 RESID 62 (I): CB 39.135 39.135 37.061 2.074 RESID 62 (I): H 7.396 7.396 7.297 0.099 RESID 63 (S): N 119.980 119.980 121.729 -1.749 RESID 63 (S): HA 4.789 4.789 4.797 -0.008 RESID 63 (S): CA 56.772 56.772 56.374 0.398 RESID 63 (S): CB 66.916 66.916 66.269 0.647 RESID 63 (S): H 8.384 8.384 8.129 0.255 RESID 64 (A): HA 4.027 4.027 4.311 -0.284 RESID 64 (A): C 180.211 180.211 179.278 0.933 RESID 64 (A): CA 55.501 55.501 54.693 0.808 RESID 64 (A): CB 18.010 18.010 18.686 -0.676 RESID 65 (Q): N 116.123 116.123 115.013 1.110 RESID 65 (Q): HA 4.065 4.065 4.253 -0.188 RESID 65 (Q): C 178.564 178.564 177.005 1.559 RESID 65 (Q): CA 58.739 58.739 56.628 2.111 RESID 65 (Q): CB 28.443 28.443 28.180 0.263 RESID 65 (Q): H 7.990 7.990 7.795 0.195 RESID 66 (T): N 119.153 119.153 114.011 5.142 RESID 66 (T): HA 3.631 3.631 3.922 -0.291 RESID 66 (T): C 174.748 174.748 175.518 -0.770 RESID 66 (T): CA 66.591 66.591 64.759 1.832 RESID 66 (T): CB 68.702 68.702 68.728 -0.026 RESID 66 (T): H 7.738 7.738 7.405 0.333 RESID 67 (F): N 115.088 115.088 117.859 -2.771 RESID 67 (F): HA 4.237 4.237 4.573 -0.336 RESID 67 (F): C 173.600 173.600 176.005 -2.405 RESID 67 (F): CA 57.522 57.522 57.275 0.247 RESID 67 (F): CB 39.706 39.706 37.760 1.946 RESID 67 (F): H 7.180 7.180 7.546 -0.366 RESID 68 (E): N 122.222 122.222 119.080 3.142 RESID 68 (E): HA 4.167 4.167 4.104 0.063 RESID 68 (E): C 178.581 178.581 177.016 1.565 RESID 68 (E): CA 60.726 60.726 59.053 1.673 RESID 68 (E): CB 30.748 30.748 29.968 0.780 RESID 68 (E): H 7.421 7.421 7.896 -0.475 RESID 69 (T): N 106.383 106.383 111.165 -4.782 RESID 69 (T): HA 5.477 5.477 4.775 0.702 RESID 69 (T): C 174.775 174.775 174.135 0.640 RESID 69 (T): CA 58.798 58.798 60.485 -1.687 RESID 69 (T): CB 74.841 74.841 71.579 3.262 RESID 69 (T): H 8.534 8.534 7.386 1.148 RESID 70 (L): N 120.326 120.326 125.647 -5.321 RESID 70 (L): HA 4.143 4.143 4.099 0.044 RESID 70 (L): C 178.174 178.174 177.895 0.279 RESID 70 (L): CA 58.266 58.266 57.574 0.692 RESID 70 (L): CB 40.870 40.870 42.261 -1.391 RESID 70 (L): H 7.991 7.991 8.673 -0.682 RESID 71 (G): N 106.588 106.588 105.066 1.522 RESID 71 (G): C 175.300 175.300 176.094 -0.794 RESID 71 (G): CA 47.337 47.337 47.565 -0.228 RESID 71 (G): H 9.019 9.019 8.463 0.556 RESID 72 (S): N 120.200 120.200 118.624 1.576 RESID 72 (S): HA 4.090 4.090 4.310 -0.220 RESID 72 (S): C 177.631 177.631 176.782 0.849 RESID 72 (S): CA 62.329 62.329 62.138 0.191 RESID 72 (S): H 8.709 8.709 7.429 1.280 RESID 73 (L): N 129.169 129.169 121.195 7.974 RESID 73 (L): HA 4.240 4.240 3.874 0.366 RESID 73 (L): C 176.439 176.439 178.973 -2.534 RESID 73 (L): CA 57.802 57.802 57.284 0.518 RESID 73 (L): CB 41.859 41.859 40.308 1.551 RESID 73 (L): H 7.800 7.800 7.453 0.347 RESID 74 (A): N 121.721 121.721 122.800 -1.079 RESID 74 (A): HA 3.989 3.989 4.000 -0.011 RESID 74 (A): C 180.456 180.456 179.876 0.580 RESID 74 (A): CA 55.702 55.702 55.234 0.468 RESID 74 (A): CB 17.716 17.716 18.422 -0.707 RESID 74 (A): H 8.612 8.612 8.017 0.595 RESID 75 (L): N 122.095 122.095 119.244 2.851 RESID 75 (L): HA 4.057 4.057 3.868 0.189 RESID 75 (L): C 178.805 178.805 179.122 -0.317 RESID 75 (L): CA 57.769 57.769 57.449 0.320 RESID 75 (L): CB 41.822 41.822 40.144 1.678 RESID 75 (L): H 8.777 8.777 7.988 0.789 RESID 76 (F): N 122.741 122.741 117.997 4.744 RESID 76 (F): HA 4.262 4.262 3.998 0.264 RESID 76 (F): C 176.878 176.878 178.529 -1.651 RESID 76 (F): CA 61.232 61.232 62.353 -1.121 RESID 76 (F): CB 38.549 38.549 38.514 0.035 RESID 76 (F): H 7.889 7.889 8.126 -0.237 RESID 77 (V): N 119.641 119.641 115.432 4.209 RESID 77 (V): HA 2.778 2.778 3.512 -0.734 RESID 77 (V): C 176.414 176.414 177.787 -1.373 RESID 77 (V): CA 66.968 66.968 65.896 1.072 RESID 77 (V): CB 31.186 31.186 31.140 0.046 RESID 77 (V): H 7.599 7.599 7.906 -0.307 RESID 78 (E): N 118.850 118.850 121.885 -3.035 RESID 78 (E): HA 3.773 3.773 4.208 -0.435 RESID 78 (E): C 179.007 179.007 179.088 -0.081 RESID 78 (E): CA 59.540 59.540 59.264 0.276 RESID 78 (E): CB 29.778 29.778 28.828 0.950 RESID 78 (E): H 7.740 7.740 8.177 -0.437 RESID 79 (H): N 120.328 120.328 118.619 1.709 RESID 79 (H): HA 4.201 4.201 4.032 0.169 RESID 79 (H): C 178.242 178.242 177.761 0.481 RESID 79 (H): CA 59.238 59.238 58.183 1.055 RESID 79 (H): CB 29.938 29.938 29.872 0.066 RESID 79 (H): H 8.354 8.354 7.579 0.775 RESID 80 (K): N 121.044 121.044 118.302 2.742 RESID 80 (K): HA 3.567 3.567 4.320 -0.753 RESID 80 (K): C 179.199 179.199 179.199 0.000 RESID 80 (K): CA 56.987 56.987 58.651 -1.664 RESID 80 (K): CB 30.176 30.176 32.029 -1.853 RESID 80 (K): H 7.908 7.908 7.983 -0.075 RESID 81 (L): N 118.698 118.698 118.146 0.552 RESID 81 (L): HA 4.158 4.158 4.309 -0.151 RESID 81 (L): C 178.593 178.593 178.198 0.395 RESID 81 (L): CA 56.396 56.396 56.034 0.362 RESID 81 (L): CB 42.309 42.309 40.680 1.629 RESID 81 (L): H 7.784 7.784 7.671 0.113 RESID 82 (S): N 114.826 114.826 112.938 1.888 RESID 82 (S): HA 4.358 4.358 4.445 -0.087 RESID 82 (S): C 174.810 174.810 174.384 0.426 RESID 82 (S): CA 59.567 59.567 59.384 0.183 RESID 82 (S): CB 63.859 63.859 63.542 0.317 RESID 82 (S): H 7.738 7.738 7.563 0.175 N HA C CA CB H RESID 3 (H): -2.034 0.386 -1.277 -1.489 -0.643 0.031 RESID 4 (L): 2.583 -0.436 -0.527 1.398 1.039 -0.798 RESID 5 (E): -1.728 -0.070 -0.124 0.354 -0.300 0.106 RESID 6 (A): 0.011 -0.050 0.306 0.404 0.444 0.494 RESID 7 (V): -2.711 -0.189 -0.656 -0.384 -0.183 0.262 RESID 8 (R): 2.259 -0.360 -0.597 1.175 1.249 0.395 RESID 9 (N): -0.748 -0.241 0.530 0.109 -0.661 0.256 RESID 10 (I): 3.235 0.124 -0.014 -0.116 0.642 0.344 RESID 11 (L): -0.214 -0.220 -0.446 0.636 0.623 0.145 RESID 12 (G): -1.801 ----- 0.044 0.826 ----- 0.167 RESID 13 (D): 0.174 0.036 0.591 -0.129 -0.238 0.293 RESID 14 (V): 0.392 -0.166 -0.034 0.236 0.068 0.560 RESID 15 (L): -1.260 -0.056 -0.895 -0.361 -0.359 -0.006 RESID 16 (N): 1.089 0.012 0.464 0.211 -0.928 -0.363 RESID 17 (L): -5.794 -0.292 0.180 0.191 0.771 0.215 RESID 18 (G): 1.398 ----- ----- -0.528 ----- 0.654 RESID 19 (E): ----- -0.155 0.209 1.106 -0.610 ----- RESID 20 (R): -0.559 0.060 1.138 -0.303 -0.269 0.250 RESID 21 (K): 4.723 -0.344 -0.868 0.441 0.334 -0.223 RESID 22 (H): -3.008 -0.030 0.293 -0.344 -0.498 -0.593 RESID 23 (T): -5.445 0.277 -0.186 -0.956 0.530 -0.009 RESID 24 (L): 1.514 -0.280 0.966 1.507 0.517 -0.381 RESID 25 (T): 5.733 -0.010 0.017 0.032 0.922 1.531 RESID 26 (A): 1.421 -0.387 ----- 1.023 0.226 0.580 RESID 27 (S): ----- -0.003 0.728 1.003 0.748 ----- RESID 28 (S): 3.237 -0.218 -1.152 2.616 -0.500 0.569 RESID 29 (V): 1.338 0.189 0.673 -0.484 0.368 -0.191 RESID 30 (L): 2.715 0.219 -1.110 -1.200 -2.262 0.082 RESID 31 (L): 3.565 0.155 -0.574 0.840 0.754 0.101 RESID 32 (G): 1.474 ----- -0.940 -0.305 ----- 0.025 RESID 33 (N): -1.161 0.199 -1.408 -0.238 2.377 -0.286 RESID 34 (I): -2.537 0.139 ----- 0.209 1.648 -0.179 RESID 35 (P): ----- -0.314 1.197 1.158 -0.104 ----- RESID 36 (E): -0.949 -0.394 0.952 3.331 0.624 1.273 RESID 37 (L): -2.875 0.028 -2.230 -1.354 -0.790 0.348 RESID 38 (D): 0.906 -0.054 -1.381 -0.897 -2.438 -0.158 RESID 39 (S): -3.855 -0.084 -1.017 0.102 2.550 0.085 RESID 40 (M): 1.476 0.192 -0.538 1.440 1.336 -0.538 RESID 41 (A): 3.888 0.040 0.643 0.332 1.825 0.159 RESID 42 (V): 2.330 -0.362 0.070 2.009 -0.002 0.807 RESID 43 (V): -2.904 0.104 0.492 0.108 0.306 -0.349 RESID 44 (N): 1.078 0.103 0.901 -0.386 -0.297 -0.188 RESID 45 (V): 6.266 -0.335 -0.374 1.495 0.033 1.287 RESID 46 (I): -1.566 0.131 0.041 -0.551 -1.206 0.829 RESID 47 (T): -0.118 0.541 0.257 -1.025 0.887 0.561 RESID 48 (A): 0.161 0.290 1.856 0.040 1.165 -0.039 RESID 49 (L): 1.808 0.118 -1.502 0.421 1.631 0.591 RESID 50 (E): 1.563 -0.499 0.360 0.745 2.226 0.651 RESID 51 (E): -2.846 -0.035 -0.439 -0.064 0.751 -0.043 RESID 52 (Y): 3.198 -0.525 -0.812 0.938 0.866 0.137 RESID 53 (F): -1.652 -0.304 -1.131 0.162 0.662 -0.051 RESID 54 (D): -0.081 -0.185 -0.869 -0.492 -0.388 -0.599 RESID 55 (F): -3.941 0.107 1.156 -1.755 0.384 -0.167 RESID 56 (S): -1.047 0.432 1.167 0.675 1.151 0.472 RESID 57 (V): 0.241 0.294 0.128 -1.165 0.965 2.218 RESID 58 (D): 3.308 0.309 -0.248 -0.751 -0.450 1.218 RESID 59 (D): -2.940 -0.046 -0.294 -0.076 -0.287 -0.190 RESID 60 (D): -3.564 0.009 -0.396 -1.274 -0.629 0.277 RESID 61 (E): 1.589 -0.247 -0.483 1.020 0.783 0.127 RESID 62 (I): -4.220 0.201 -1.195 -2.320 2.074 0.099 RESID 63 (S): -1.749 -0.008 ----- 0.398 0.647 0.255 RESID 64 (A): ----- -0.284 0.933 0.808 -0.676 ----- RESID 65 (Q): 1.110 -0.188 1.559 2.111 0.263 0.195 RESID 66 (T): 5.142 -0.291 -0.770 1.832 -0.026 0.333 RESID 67 (F): -2.771 -0.336 -2.405 0.247 1.946 -0.366 RESID 68 (E): 3.142 0.063 1.565 1.673 0.780 -0.475 RESID 69 (T): -4.782 0.702 0.640 -1.687 3.262 1.148 RESID 70 (L): -5.321 0.044 0.279 0.692 -1.391 -0.682 RESID 71 (G): 1.522 ----- -0.794 -0.228 ----- 0.556 RESID 72 (S): 1.576 -0.220 0.849 0.191 ----- 1.280 RESID 73 (L): 7.974 0.366 -2.534 0.518 1.551 0.347 RESID 74 (A): -1.079 -0.011 0.580 0.468 -0.707 0.595 RESID 75 (L): 2.851 0.189 -0.317 0.320 1.678 0.789 RESID 76 (F): 4.744 0.264 -1.651 -1.121 0.035 -0.237 RESID 77 (V): 4.209 -0.734 -1.373 1.072 0.046 -0.307 RESID 78 (E): -3.035 -0.435 -0.081 0.276 0.950 -0.437 RESID 79 (H): 1.709 0.169 0.481 1.055 0.066 0.775 RESID 80 (K): 2.742 -0.753 0.000 -1.664 -1.853 -0.075 RESID 81 (L): 0.552 -0.151 0.395 0.362 1.629 0.113 RESID 82 (S): 1.888 -0.087 0.426 0.183 0.317 0.175 DATA CS_STAT_INFO N RMS: 2.919 ppm Count: 77 Average Difference: -0.296 +/- 2.923 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 85 Average Difference: 0.026 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.928 ppm Count: 77 Average Difference: 0.132 +/- 0.925 ppm DATA CS_STAT_INFO CA RMS: 1.050 ppm Count: 81 Average Difference: -0.229 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 1.116 ppm Count: 76 Average Difference: -0.358 +/- 1.064 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 77 Average Difference: -0.208 +/- 0.554 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.730 121.730 119.655 2.075 RESID 2 (Q): HA 3.962 3.962 4.378 -0.416 RESID 2 (Q): C 177.291 177.291 178.057 -0.766 RESID 2 (Q): CA 58.391 58.391 57.586 0.805 RESID 2 (Q): CB 28.710 28.710 29.364 -0.654 RESID 2 (Q): H 8.511 8.511 9.121 -0.610 RESID 3 (H): N 116.878 116.878 119.430 -2.552 RESID 3 (H): HA 5.103 5.103 4.509 0.594 RESID 3 (H): C 175.501 175.501 177.575 -2.074 RESID 3 (H): CA 56.347 56.347 58.553 -2.206 RESID 3 (H): CB 30.627 30.627 30.030 0.597 RESID 3 (H): H 8.216 8.216 8.340 -0.124 RESID 4 (L): N 121.540 121.540 118.918 2.622 RESID 4 (L): HA 3.693 3.693 4.109 -0.416 RESID 4 (L): C 177.649 177.649 178.345 -0.696 RESID 4 (L): CA 59.703 59.703 58.300 1.403 RESID 4 (L): CB 42.335 42.335 41.186 1.149 RESID 4 (L): H 7.447 7.447 8.136 -0.689 RESID 5 (E): N 118.441 118.441 120.336 -1.895 RESID 5 (E): HA 3.891 3.891 3.938 -0.047 RESID 5 (E): C 178.162 178.162 178.202 -0.040 RESID 5 (E): CA 59.622 59.622 59.167 0.455 RESID 5 (E): CB 29.077 29.077 29.454 -0.377 RESID 5 (E): H 8.561 8.561 7.761 0.799 RESID 6 (A): N 122.005 122.005 121.315 0.690 RESID 6 (A): HA 4.132 4.132 4.082 0.050 RESID 6 (A): C 180.421 180.421 179.637 0.784 RESID 6 (A): CA 55.279 55.279 54.949 0.330 RESID 6 (A): CB 18.766 18.766 18.376 0.390 RESID 6 (A): H 8.205 8.205 8.389 -0.184 RESID 7 (V): N 116.985 116.985 119.926 -2.941 RESID 7 (V): HA 3.509 3.509 3.575 -0.066 RESID 7 (V): C 177.034 177.034 177.526 -0.492 RESID 7 (V): CA 67.363 67.363 66.960 0.403 RESID 7 (V): CB 31.439 31.439 31.718 -0.279 RESID 7 (V): H 8.392 8.392 8.058 0.334 RESID 8 (R): N 121.674 121.674 118.991 2.683 RESID 8 (R): HA 3.664 3.664 4.021 -0.357 RESID 8 (R): C 177.810 177.810 178.514 -0.704 RESID 8 (R): CA 60.525 60.525 59.310 1.215 RESID 8 (R): CB 30.666 30.666 29.446 1.220 RESID 8 (R): H 8.784 8.784 8.213 0.571 RESID 9 (N): N 118.102 118.102 118.741 -0.639 RESID 9 (N): HA 4.284 4.284 4.554 -0.271 RESID 9 (N): C 177.890 177.890 177.278 0.612 RESID 9 (N): CA 56.254 56.254 56.092 0.162 RESID 9 (N): CB 37.588 37.588 38.357 -0.769 RESID 9 (N): H 8.144 8.144 7.861 0.283 RESID 10 (I): N 123.614 123.614 120.491 3.123 RESID 10 (I): HA 3.792 3.792 3.681 0.111 RESID 10 (I): C 177.810 177.810 178.244 -0.434 RESID 10 (I): CA 65.258 65.258 65.622 -0.364 RESID 10 (I): CB 38.734 38.734 38.018 0.716 RESID 10 (I): H 8.137 8.137 7.825 0.312 RESID 11 (L): N 119.797 119.797 120.110 -0.313 RESID 11 (L): HA 3.786 3.786 4.068 -0.282 RESID 11 (L): C 179.039 179.039 179.277 -0.238 RESID 11 (L): CA 58.710 58.710 58.797 -0.087 RESID 11 (L): CB 42.076 42.076 41.161 0.915 RESID 11 (L): H 8.637 8.637 8.570 0.067 RESID 12 (G): N 103.682 103.682 105.579 -1.897 RESID 12 (G): C 175.242 175.242 175.975 -0.733 RESID 12 (G): CA 47.718 47.718 46.902 0.816 RESID 12 (G): H 8.513 8.513 8.253 0.260 RESID 13 (D): N 122.235 122.235 122.850 -0.615 RESID 13 (D): HA 4.585 4.585 4.605 -0.020 RESID 13 (D): C 179.013 179.013 178.902 0.111 RESID 13 (D): CA 56.916 56.916 57.490 -0.574 RESID 13 (D): CB 41.046 41.046 41.003 0.043 RESID 13 (D): H 7.968 7.968 7.796 0.172 RESID 14 (V): N 120.841 120.841 119.902 0.939 RESID 14 (V): HA 3.677 3.677 3.844 -0.167 RESID 14 (V): C 177.797 177.797 177.880 -0.083 RESID 14 (V): CA 66.004 66.004 65.732 0.272 RESID 14 (V): CB 32.232 32.232 31.821 0.411 RESID 14 (V): H 8.765 8.765 7.955 0.810 RESID 15 (L): N 114.630 114.630 115.560 -0.930 RESID 15 (L): HA 4.281 4.281 4.322 -0.041 RESID 15 (L): C 175.483 175.483 176.201 -0.718 RESID 15 (L): CA 54.170 54.170 54.763 -0.593 RESID 15 (L): CB 40.694 40.694 41.809 -1.115 RESID 15 (L): H 7.942 7.942 8.089 -0.147 RESID 16 (N): N 116.887 116.887 115.398 1.489 RESID 16 (N): HA 4.534 4.534 4.417 0.117 RESID 16 (N): C 175.668 175.668 175.564 0.104 RESID 16 (N): CA 53.920 53.920 54.157 -0.237 RESID 16 (N): CB 36.858 36.858 37.673 -0.815 RESID 16 (N): H 7.561 7.561 8.082 -0.521 RESID 17 (L): N 114.676 114.676 119.460 -4.784 RESID 17 (L): HA 4.070 4.070 4.038 0.032 RESID 17 (L): C 178.415 178.415 178.276 0.139 RESID 17 (L): CA 55.744 55.744 56.757 -1.013 RESID 17 (L): CB 43.276 43.276 42.002 1.274 RESID 17 (L): H 8.233 8.233 7.924 0.309 RESID 18 (G): N 109.665 109.665 107.012 2.653 RESID 18 (G): CA 46.305 46.305 46.904 -0.599 RESID 18 (G): H 8.678 8.678 8.100 0.578 RESID 19 (E): HA 4.128 4.128 4.235 -0.107 RESID 19 (E): C 178.328 178.328 177.993 0.335 RESID 19 (E): CA 58.264 58.264 57.264 1.000 RESID 19 (E): CB 29.080 29.080 30.113 -1.033 RESID 20 (R): N 118.936 118.936 119.890 -0.954 RESID 20 (R): HA 4.175 4.175 4.087 0.088 RESID 20 (R): C 178.912 178.912 177.572 1.340 RESID 20 (R): CA 58.237 58.237 58.696 -0.459 RESID 20 (R): CB 30.056 30.056 30.235 -0.179 RESID 20 (R): H 7.979 7.979 7.853 0.126 RESID 21 (K): N 119.087 119.087 113.974 5.113 RESID 21 (K): HA 3.748 3.748 4.190 -0.442 RESID 21 (K): C 176.559 176.559 177.771 -1.212 RESID 21 (K): CA 59.098 59.098 58.761 0.337 RESID 21 (K): CB 31.981 31.981 31.623 0.357 RESID 21 (K): H 7.719 7.719 8.290 -0.571 RESID 22 (H): N 115.571 115.571 118.231 -2.660 RESID 22 (H): HA 4.428 4.428 4.547 -0.119 RESID 22 (H): C 176.288 176.288 175.840 0.448 RESID 22 (H): CA 57.784 57.784 58.422 -0.638 RESID 22 (H): CB 30.470 30.470 30.771 -0.301 RESID 22 (H): H 7.124 7.124 7.782 -0.658 RESID 23 (T): N 107.890 107.890 112.050 -4.160 RESID 23 (T): HA 4.355 4.355 4.186 0.169 RESID 23 (T): C 174.650 174.650 174.709 -0.059 RESID 23 (T): CA 61.627 61.627 62.518 -0.891 RESID 23 (T): CB 69.475 69.475 69.219 0.256 RESID 23 (T): H 7.441 7.441 7.632 -0.191 RESID 24 (L): N 121.435 121.435 119.044 2.391 RESID 24 (L): HA 4.623 4.623 4.790 -0.167 RESID 24 (L): C 176.537 176.537 175.674 0.863 RESID 24 (L): CA 54.590 54.590 53.207 1.383 RESID 24 (L): CB 43.117 43.117 42.770 0.346 RESID 24 (L): H 7.059 7.059 7.152 -0.093 RESID 25 (T): N 116.104 116.104 113.055 3.049 RESID 25 (T): HA 4.605 4.605 4.654 -0.049 RESID 25 (T): C 175.526 175.526 175.433 0.093 RESID 25 (T): CA 59.878 59.878 59.876 0.002 RESID 25 (T): CB 71.752 71.752 71.167 0.585 RESID 25 (T): H 9.432 9.432 7.969 1.463 RESID 26 (A): N 122.234 122.234 120.944 1.290 RESID 26 (A): HA 3.809 3.809 4.113 -0.304 RESID 26 (A): CA 55.593 55.593 55.266 0.327 RESID 26 (A): CB 18.654 18.654 18.472 0.182 RESID 26 (A): H 9.142 9.142 8.560 0.582 RESID 27 (S): HA 4.448 4.448 4.423 0.025 RESID 27 (S): C 174.637 174.637 174.645 -0.008 RESID 27 (S): CA 58.348 58.348 58.953 -0.605 RESID 27 (S): CB 63.704 63.704 63.116 0.588 RESID 28 (S): N 122.032 122.032 118.863 3.169 RESID 28 (S): HA 4.269 4.269 4.396 -0.127 RESID 28 (S): C 172.904 172.904 173.989 -1.085 RESID 28 (S): CA 60.846 60.846 58.857 1.989 RESID 28 (S): CB 63.063 63.063 64.116 -1.053 RESID 28 (S): H 8.157 8.157 7.523 0.634 RESID 29 (V): N 127.079 127.079 124.312 2.767 RESID 29 (V): HA 4.342 4.342 4.324 0.018 RESID 29 (V): C 176.612 176.612 175.853 0.759 RESID 29 (V): CA 62.448 62.448 62.357 0.091 RESID 29 (V): CB 32.225 32.225 32.376 -0.151 RESID 29 (V): H 8.505 8.505 8.677 -0.172 RESID 30 (L): N 126.014 126.014 125.344 0.670 RESID 30 (L): HA 4.795 4.795 4.674 0.121 RESID 30 (L): C 176.569 176.569 176.915 -0.346 RESID 30 (L): CA 54.532 54.532 55.875 -1.343 RESID 30 (L): CB 41.004 41.004 42.847 -1.843 RESID 30 (L): H 7.954 7.954 8.287 -0.333 RESID 31 (L): N 122.601 122.601 120.643 1.958 RESID 31 (L): HA 4.086 4.086 4.054 0.032 RESID 31 (L): C 177.683 177.683 177.560 0.123 RESID 31 (L): CA 57.374 57.374 56.775 0.599 RESID 31 (L): CB 41.819 41.819 41.961 -0.142 RESID 31 (L): H 7.777 7.777 7.946 -0.169 RESID 32 (G): N 114.941 114.941 115.333 -0.392 RESID 32 (G): C 173.612 173.612 174.293 -0.681 RESID 32 (G): CA 45.558 45.558 45.744 -0.186 RESID 32 (G): H 9.121 9.121 9.019 0.102 RESID 33 (N): N 117.901 117.901 120.617 -2.716 RESID 33 (N): HA 4.930 4.930 4.729 0.201 RESID 33 (N): C 174.458 174.458 176.425 -1.967 RESID 33 (N): CA 53.819 53.819 54.453 -0.634 RESID 33 (N): CB 41.547 41.547 39.381 2.166 RESID 33 (N): H 7.789 7.789 7.799 -0.010 RESID 34 (I): N 120.163 120.163 122.227 -2.064 RESID 34 (I): HA 4.537 4.537 4.368 0.169 RESID 34 (I): CA 58.001 58.001 58.062 -0.062 RESID 34 (I): CB 38.093 38.093 36.348 1.745 RESID 34 (I): H 7.703 7.703 8.072 -0.369 RESID 35 (P): HA 4.173 4.173 4.396 -0.223 RESID 35 (P): C 177.969 177.969 176.702 1.267 RESID 35 (P): CA 65.276 65.276 64.338 0.938 RESID 35 (P): CB 31.934 31.934 31.933 0.001 RESID 36 (E): N 116.701 116.701 116.853 -0.152 RESID 36 (E): HA 3.972 3.972 4.347 -0.375 RESID 36 (E): C 176.612 176.612 176.108 0.504 RESID 36 (E): CA 59.347 59.347 55.785 3.562 RESID 36 (E): CB 29.832 29.832 29.376 0.456 RESID 36 (E): H 9.581 9.581 8.612 0.969 RESID 37 (L): N 121.189 121.189 123.888 -2.699 RESID 37 (L): HA 4.312 4.312 4.352 -0.040 RESID 37 (L): C 173.353 173.353 175.593 -2.240 RESID 37 (L): CA 53.278 53.278 54.539 -1.261 RESID 37 (L): CB 40.999 40.999 40.264 0.735 RESID 37 (L): H 7.560 7.560 7.231 0.329 RESID 38 (D): N 126.468 126.468 124.266 2.202 RESID 38 (D): HA 4.715 4.715 4.684 0.031 RESID 38 (D): C 175.828 175.828 177.052 -1.224 RESID 38 (D): CA 51.920 51.920 53.171 -1.251 RESID 38 (D): CB 41.556 41.556 43.983 -2.427 RESID 38 (D): H 7.527 7.527 7.712 -0.185 RESID 39 (S): N 113.128 113.128 117.195 -4.067 RESID 39 (S): HA 4.019 4.019 4.089 -0.070 RESID 39 (S): C 175.854 175.854 176.891 -1.037 RESID 39 (S): CA 61.276 61.276 61.714 -0.438 RESID 39 (S): CB 65.520 65.520 62.998 2.522 RESID 39 (S): H 8.623 8.623 8.551 0.072 RESID 40 (M): N 121.706 121.706 118.409 3.297 RESID 40 (M): HA 4.303 4.303 4.282 0.021 RESID 40 (M): C 177.755 177.755 178.079 -0.324 RESID 40 (M): CA 57.714 57.714 56.238 1.476 RESID 40 (M): CB 32.386 32.386 31.327 1.059 RESID 40 (M): H 7.802 7.802 8.170 -0.368 RESID 41 (A): N 124.277 124.277 122.219 2.058 RESID 41 (A): HA 4.171 4.171 4.083 0.088 RESID 41 (A): C 179.893 179.893 179.401 0.492 RESID 41 (A): CA 55.101 55.101 55.056 0.045 RESID 41 (A): CB 19.656 19.656 18.012 1.644 RESID 41 (A): H 8.295 8.295 7.741 0.554 RESID 42 (V): N 118.186 118.186 115.250 2.936 RESID 42 (V): HA 2.993 2.993 3.430 -0.437 RESID 42 (V): C 177.327 177.327 177.519 -0.192 RESID 42 (V): CA 67.312 67.312 65.653 1.659 RESID 42 (V): CB 31.192 31.192 31.068 0.124 RESID 42 (V): H 8.019 8.019 7.563 0.456 RESID 43 (V): N 118.361 118.361 121.364 -3.003 RESID 43 (V): HA 3.564 3.564 3.464 0.100 RESID 43 (V): C 178.520 178.520 178.373 0.147 RESID 43 (V): CA 66.557 66.557 66.443 0.114 RESID 43 (V): CB 31.500 31.500 31.177 0.323 RESID 43 (V): H 6.942 6.942 7.444 -0.502 RESID 44 (N): N 119.476 119.476 118.603 0.873 RESID 44 (N): HA 4.562 4.562 4.457 0.105 RESID 44 (N): C 178.760 178.760 177.989 0.771 RESID 44 (N): CA 55.836 55.836 56.252 -0.416 RESID 44 (N): CB 37.807 37.807 38.213 -0.406 RESID 44 (N): H 7.789 7.789 7.973 -0.184 RESID 45 (V): N 124.029 124.029 116.542 7.487 RESID 45 (V): HA 3.618 3.618 3.873 -0.255 RESID 45 (V): C 177.100 177.100 177.884 -0.784 RESID 45 (V): CA 67.366 67.366 65.906 1.460 RESID 45 (V): CB 31.460 31.460 31.593 -0.134 RESID 45 (V): H 9.055 9.055 7.686 1.369 RESID 46 (I): N 121.006 121.006 122.357 -1.351 RESID 46 (I): HA 3.788 3.788 3.626 0.162 RESID 46 (I): C 177.871 177.871 177.824 0.047 RESID 46 (I): CA 65.262 65.262 65.496 -0.234 RESID 46 (I): CB 36.167 36.167 37.630 -1.463 RESID 46 (I): H 8.509 8.509 8.125 0.384 RESID 47 (T): N 116.096 116.096 116.966 -0.870 RESID 47 (T): HA 4.391 4.391 4.117 0.274 RESID 47 (T): C 176.365 176.365 176.450 -0.085 RESID 47 (T): CA 66.256 66.256 66.933 -0.678 RESID 47 (T): CB 69.098 69.098 68.338 0.759 RESID 47 (T): H 8.512 8.512 7.847 0.665 RESID 48 (A): N 123.948 123.948 123.805 0.143 RESID 48 (A): HA 4.303 4.303 3.993 0.310 RESID 48 (A): C 181.452 181.452 179.456 1.996 RESID 48 (A): CA 55.183 55.183 55.113 0.070 RESID 48 (A): CB 19.422 19.422 18.203 1.219 RESID 48 (A): H 7.802 7.802 7.776 0.026 RESID 49 (L): N 121.199 121.199 119.074 2.125 RESID 49 (L): HA 4.223 4.223 3.799 0.424 RESID 49 (L): C 178.192 178.192 179.229 -1.037 RESID 49 (L): CA 58.561 58.561 58.162 0.399 RESID 49 (L): CB 42.451 42.451 40.794 1.657 RESID 49 (L): H 8.802 8.802 8.076 0.726 RESID 50 (E): N 119.782 119.782 118.435 1.347 RESID 50 (E): HA 3.490 3.490 3.174 0.316 RESID 50 (E): C 180.303 180.303 179.250 1.053 RESID 50 (E): CA 59.851 59.851 59.334 0.517 RESID 50 (E): CB 31.108 31.108 29.009 2.099 RESID 50 (E): H 8.762 8.762 8.070 0.692 RESID 51 (E): N 116.902 116.902 119.686 -2.784 RESID 51 (E): HA 4.052 4.052 3.974 0.078 RESID 51 (E): C 178.334 178.334 179.080 -0.746 RESID 51 (E): CA 58.618 58.618 58.782 -0.164 RESID 51 (E): CB 30.082 30.082 29.230 0.852 RESID 51 (E): H 7.953 7.953 7.778 0.175 RESID 52 (Y): N 119.999 119.999 117.814 2.185 RESID 52 (Y): HA 3.882 3.882 4.394 -0.512 RESID 52 (Y): C 177.384 177.384 178.512 -1.128 RESID 52 (Y): CA 61.600 61.600 60.895 0.705 RESID 52 (Y): CB 39.645 39.645 38.719 0.926 RESID 52 (Y): H 8.078 8.078 7.759 0.319 RESID 53 (F): N 113.650 113.650 115.452 -1.802 RESID 53 (F): HA 4.186 4.186 4.535 -0.349 RESID 53 (F): C 174.485 174.485 175.676 -1.191 RESID 53 (F): CA 59.244 59.244 58.681 0.563 RESID 53 (F): CB 40.040 40.040 39.177 0.863 RESID 53 (F): H 8.244 8.244 8.252 -0.008 RESID 54 (D): N 119.712 119.712 119.443 0.269 RESID 54 (D): HA 4.380 4.380 4.448 -0.068 RESID 54 (D): C 174.118 174.118 174.693 -0.575 RESID 54 (D): CA 54.863 54.863 55.313 -0.450 RESID 54 (D): CB 39.156 39.156 39.470 -0.314 RESID 54 (D): H 7.596 7.596 8.114 -0.518 RESID 55 (F): N 113.804 113.804 117.998 -4.194 RESID 55 (F): HA 5.075 5.075 4.869 0.206 RESID 55 (F): C 174.384 174.384 172.730 1.654 RESID 55 (F): CA 54.436 54.436 56.755 -2.318 RESID 55 (F): CB 40.630 40.630 40.151 0.479 RESID 55 (F): H 7.725 7.725 8.043 -0.318 RESID 56 (S): N 114.319 114.319 115.110 -0.791 RESID 56 (S): HA 5.149 5.149 4.533 0.616 RESID 56 (S): C 174.100 174.100 172.777 1.323 RESID 56 (S): CA 56.800 56.800 56.676 0.124 RESID 56 (S): CB 65.011 65.011 65.323 -0.312 RESID 56 (S): H 8.727 8.727 8.347 0.380 RESID 57 (V): N 128.316 128.316 126.861 1.455 RESID 57 (V): HA 4.244 4.244 4.539 -0.295 RESID 57 (V): C 175.637 175.637 175.698 -0.061 RESID 57 (V): CA 61.754 61.754 61.875 -0.121 RESID 57 (V): CB 32.873 32.873 32.302 0.571 RESID 57 (V): H 10.222 10.222 8.213 2.009 RESID 58 (D): N 130.058 130.058 127.605 2.453 RESID 58 (D): HA 4.846 4.846 4.698 0.148 RESID 58 (D): C 177.205 177.205 176.787 0.418 RESID 58 (D): CA 53.476 53.476 53.469 0.007 RESID 58 (D): CB 42.665 42.665 44.216 -1.551 RESID 58 (D): H 9.396 9.396 8.617 0.779 RESID 59 (D): N 122.564 122.564 122.713 -0.149 RESID 59 (D): HA 4.280 4.280 4.370 -0.090 RESID 59 (D): C 177.291 177.291 176.731 0.560 RESID 59 (D): CA 57.460 57.460 56.698 0.762 RESID 59 (D): CB 40.730 40.730 41.167 -0.437 RESID 59 (D): H 8.696 8.696 8.664 0.032 RESID 60 (D): N 115.817 115.817 117.999 -2.182 RESID 60 (D): HA 4.559 4.559 4.475 0.084 RESID 60 (D): C 176.939 176.939 177.842 -0.903 RESID 60 (D): CA 54.861 54.861 56.343 -1.482 RESID 60 (D): CB 40.415 40.415 41.304 -0.889 RESID 60 (D): H 8.460 8.460 8.091 0.369 RESID 61 (E): N 118.478 118.478 116.616 1.862 RESID 61 (E): HA 4.301 4.301 4.464 -0.163 RESID 61 (E): C 175.841 175.841 177.050 -1.209 RESID 61 (E): CA 57.304 57.304 56.501 0.803 RESID 61 (E): CB 31.491 31.491 30.535 0.956 RESID 61 (E): H 7.903 7.903 7.688 0.215 RESID 62 (I): N 117.759 117.759 121.867 -4.108 RESID 62 (I): HA 4.165 4.165 3.699 0.466 RESID 62 (I): C 174.069 174.069 175.122 -1.053 RESID 62 (I): CA 59.494 59.494 62.599 -3.105 RESID 62 (I): CB 39.135 39.135 37.811 1.324 RESID 62 (I): H 7.396 7.396 7.461 -0.065 RESID 63 (S): N 119.980 119.980 120.881 -0.901 RESID 63 (S): HA 4.789 4.789 4.693 0.096 RESID 63 (S): CA 56.772 56.772 56.894 -0.122 RESID 63 (S): CB 66.916 66.916 65.538 1.378 RESID 63 (S): H 8.384 8.384 8.274 0.110 RESID 64 (A): HA 4.027 4.027 4.321 -0.294 RESID 64 (A): C 180.211 180.211 179.375 0.836 RESID 64 (A): CA 55.501 55.501 54.713 0.788 RESID 64 (A): CB 18.010 18.010 18.706 -0.696 RESID 65 (Q): N 116.123 116.123 114.811 1.312 RESID 65 (Q): HA 4.065 4.065 4.238 -0.173 RESID 65 (Q): C 178.564 178.564 177.279 1.285 RESID 65 (Q): CA 58.739 58.739 57.266 1.473 RESID 65 (Q): CB 28.443 28.443 28.017 0.426 RESID 65 (Q): H 7.990 7.990 7.846 0.144 RESID 66 (T): N 119.153 119.153 115.290 3.863 RESID 66 (T): HA 3.631 3.631 4.280 -0.649 RESID 66 (T): C 174.748 174.748 174.626 0.122 RESID 66 (T): CA 66.591 66.591 65.674 0.917 RESID 66 (T): CB 68.702 68.702 68.886 -0.184 RESID 66 (T): H 7.738 7.738 7.460 0.278 RESID 67 (F): N 115.088 115.088 116.244 -1.156 RESID 67 (F): HA 4.237 4.237 4.677 -0.440 RESID 67 (F): C 173.600 173.600 176.744 -3.144 RESID 67 (F): CA 57.522 57.522 57.764 -0.242 RESID 67 (F): CB 39.706 39.706 39.226 0.480 RESID 67 (F): H 7.180 7.180 7.739 -0.559 RESID 68 (E): N 122.222 122.222 118.912 3.310 RESID 68 (E): HA 4.167 4.167 4.096 0.071 RESID 68 (E): C 178.581 178.581 177.109 1.472 RESID 68 (E): CA 60.726 60.726 59.209 1.517 RESID 68 (E): CB 30.748 30.748 29.869 0.879 RESID 68 (E): H 7.421 7.421 8.311 -0.890 RESID 69 (T): N 106.383 106.383 108.648 -2.265 RESID 69 (T): HA 5.477 5.477 4.881 0.596 RESID 69 (T): C 174.775 174.775 174.494 0.281 RESID 69 (T): CA 58.798 58.798 59.404 -0.606 RESID 69 (T): CB 74.841 74.841 72.927 1.914 RESID 69 (T): H 8.534 8.534 7.458 1.076 RESID 70 (L): N 120.326 120.326 122.760 -2.434 RESID 70 (L): HA 4.143 4.143 4.106 0.037 RESID 70 (L): C 178.174 178.174 178.281 -0.107 RESID 70 (L): CA 58.266 58.266 57.778 0.488 RESID 70 (L): CB 40.870 40.870 42.018 -1.148 RESID 70 (L): H 7.991 7.991 8.389 -0.398 RESID 71 (G): N 106.588 106.588 105.136 1.452 RESID 71 (G): C 175.300 175.300 175.999 -0.699 RESID 71 (G): CA 47.337 47.337 47.440 -0.103 RESID 71 (G): H 9.019 9.019 8.478 0.541 RESID 72 (S): N 120.200 120.200 118.617 1.583 RESID 72 (S): HA 4.090 4.090 4.252 -0.162 RESID 72 (S): C 177.631 177.631 176.786 0.845 RESID 72 (S): CA 62.329 62.329 62.111 0.218 RESID 72 (S): H 8.709 8.709 7.385 1.324 RESID 73 (L): N 129.169 129.169 121.464 7.705 RESID 73 (L): HA 4.240 4.240 4.021 0.219 RESID 73 (L): C 176.439 176.439 178.971 -2.532 RESID 73 (L): CA 57.802 57.802 57.420 0.382 RESID 73 (L): CB 41.859 41.859 40.282 1.577 RESID 73 (L): H 7.800 7.800 7.484 0.316 RESID 74 (A): N 121.721 121.721 122.397 -0.676 RESID 74 (A): HA 3.989 3.989 4.014 -0.025 RESID 74 (A): C 180.456 180.456 179.874 0.582 RESID 74 (A): CA 55.702 55.702 55.255 0.447 RESID 74 (A): CB 17.716 17.716 18.402 -0.686 RESID 74 (A): H 8.612 8.612 8.043 0.569 RESID 75 (L): N 122.095 122.095 118.759 3.336 RESID 75 (L): HA 4.057 4.057 3.882 0.175 RESID 75 (L): C 178.805 178.805 178.917 -0.112 RESID 75 (L): CA 57.769 57.769 56.670 1.099 RESID 75 (L): CB 41.822 41.822 39.850 1.972 RESID 75 (L): H 8.777 8.777 7.980 0.797 RESID 76 (F): N 122.741 122.741 118.939 3.802 RESID 76 (F): HA 4.262 4.262 4.031 0.231 RESID 76 (F): C 176.878 176.878 178.527 -1.649 RESID 76 (F): CA 61.232 61.232 62.319 -1.087 RESID 76 (F): CB 38.549 38.549 38.563 -0.014 RESID 76 (F): H 7.889 7.889 7.852 0.037 RESID 77 (V): N 119.641 119.641 115.297 4.344 RESID 77 (V): HA 2.778 2.778 3.437 -0.659 RESID 77 (V): C 176.414 176.414 177.736 -1.322 RESID 77 (V): CA 66.968 66.968 66.028 0.940 RESID 77 (V): CB 31.186 31.186 31.334 -0.148 RESID 77 (V): H 7.599 7.599 8.184 -0.585 RESID 78 (E): N 118.850 118.850 122.107 -3.257 RESID 78 (E): HA 3.773 3.773 4.204 -0.431 RESID 78 (E): C 179.007 179.007 179.418 -0.411 RESID 78 (E): CA 59.540 59.540 59.358 0.182 RESID 78 (E): CB 29.778 29.778 29.048 0.730 RESID 78 (E): H 7.740 7.740 8.005 -0.265 RESID 79 (H): N 120.328 120.328 118.244 2.084 RESID 79 (H): HA 4.201 4.201 4.290 -0.089 RESID 79 (H): C 178.242 178.242 178.028 0.214 RESID 79 (H): CA 59.238 59.238 58.307 0.931 RESID 79 (H): CB 29.938 29.938 29.775 0.163 RESID 79 (H): H 8.354 8.354 7.703 0.651 RESID 80 (K): N 121.044 121.044 119.524 1.520 RESID 80 (K): HA 3.567 3.567 4.247 -0.680 RESID 80 (K): C 179.199 179.199 179.017 0.182 RESID 80 (K): CA 56.987 56.987 58.559 -1.572 RESID 80 (K): CB 30.176 30.176 31.872 -1.696 RESID 80 (K): H 7.908 7.908 7.814 0.094 RESID 81 (L): N 118.698 118.698 117.879 0.819 RESID 81 (L): HA 4.158 4.158 4.339 -0.181 RESID 81 (L): C 178.593 178.593 178.590 0.003 RESID 81 (L): CA 56.396 56.396 55.795 0.601 RESID 81 (L): CB 42.309 42.309 40.791 1.518 RESID 81 (L): H 7.784 7.784 7.746 0.038 RESID 82 (S): N 114.826 114.826 112.657 2.169 RESID 82 (S): HA 4.358 4.358 4.511 -0.153 RESID 82 (S): C 174.810 174.810 174.544 0.266 RESID 82 (S): CA 59.567 59.567 58.737 0.830 RESID 82 (S): CB 63.859 63.859 63.937 -0.078 RESID 82 (S): H 7.738 7.738 8.124 -0.386 N HA C CA CB H RESID 3 (H): -2.552 0.594 -2.074 -2.206 0.597 -0.124 RESID 4 (L): 2.622 -0.416 -0.696 1.403 1.149 -0.689 RESID 5 (E): -1.895 -0.047 -0.040 0.455 -0.377 0.799 RESID 6 (A): 0.690 0.050 0.784 0.330 0.390 -0.184 RESID 7 (V): -2.941 -0.066 -0.492 0.403 -0.279 0.334 RESID 8 (R): 2.683 -0.357 -0.704 1.215 1.220 0.571 RESID 9 (N): -0.639 -0.271 0.612 0.162 -0.769 0.283 RESID 10 (I): 3.123 0.111 -0.434 -0.364 0.716 0.312 RESID 11 (L): -0.313 -0.282 -0.238 -0.087 0.915 0.067 RESID 12 (G): -1.897 ----- -0.733 0.816 ----- 0.260 RESID 13 (D): -0.615 -0.020 0.111 -0.574 0.043 0.172 RESID 14 (V): 0.939 -0.167 -0.083 0.272 0.411 0.810 RESID 15 (L): -0.930 -0.041 -0.718 -0.593 -1.115 -0.147 RESID 16 (N): 1.489 0.117 0.104 -0.237 -0.815 -0.521 RESID 17 (L): -4.784 0.032 0.139 -1.013 1.274 0.309 RESID 18 (G): 2.653 ----- ----- -0.599 ----- 0.578 RESID 19 (E): ----- -0.107 0.335 1.000 -1.033 ----- RESID 20 (R): -0.954 0.088 1.340 -0.459 -0.179 0.126 RESID 21 (K): 5.113 -0.442 -1.212 0.337 0.357 -0.571 RESID 22 (H): -2.660 -0.119 0.448 -0.638 -0.301 -0.658 RESID 23 (T): -4.160 0.169 -0.059 -0.891 0.256 -0.191 RESID 24 (L): 2.391 -0.167 0.863 1.383 0.346 -0.093 RESID 25 (T): 3.049 -0.049 0.093 0.002 0.585 1.463 RESID 26 (A): 1.290 -0.304 ----- 0.327 0.182 0.582 RESID 27 (S): ----- 0.025 -0.008 -0.605 0.588 ----- RESID 28 (S): 3.169 -0.127 -1.085 1.989 -1.053 0.634 RESID 29 (V): 2.767 0.018 0.759 0.091 -0.151 -0.172 RESID 30 (L): 0.670 0.121 -0.346 -1.343 -1.843 -0.333 RESID 31 (L): 1.958 0.032 0.123 0.599 -0.142 -0.169 RESID 32 (G): -0.392 ----- -0.681 -0.186 ----- 0.102 RESID 33 (N): -2.716 0.201 -1.967 -0.634 2.166 -0.010 RESID 34 (I): -2.064 0.169 ----- -0.062 1.745 -0.369 RESID 35 (P): ----- -0.223 1.267 0.938 0.001 ----- RESID 36 (E): -0.152 -0.375 0.504 3.562 0.456 0.969 RESID 37 (L): -2.699 -0.040 -2.240 -1.261 0.735 0.329 RESID 38 (D): 2.202 0.031 -1.224 -1.251 -2.427 -0.185 RESID 39 (S): -4.067 -0.070 -1.037 -0.438 2.522 0.072 RESID 40 (M): 3.297 0.021 -0.324 1.476 1.059 -0.368 RESID 41 (A): 2.058 0.088 0.492 0.045 1.644 0.554 RESID 42 (V): 2.936 -0.437 -0.192 1.659 0.124 0.456 RESID 43 (V): -3.003 0.100 0.147 0.114 0.323 -0.502 RESID 44 (N): 0.873 0.105 0.771 -0.416 -0.406 -0.184 RESID 45 (V): 7.487 -0.255 -0.784 1.460 -0.134 1.369 RESID 46 (I): -1.351 0.162 0.047 -0.234 -1.463 0.384 RESID 47 (T): -0.870 0.274 -0.085 -0.678 0.759 0.665 RESID 48 (A): 0.143 0.310 1.996 0.070 1.219 0.026 RESID 49 (L): 2.125 0.424 -1.037 0.399 1.657 0.726 RESID 50 (E): 1.347 0.316 1.053 0.517 2.099 0.692 RESID 51 (E): -2.784 0.078 -0.746 -0.164 0.852 0.175 RESID 52 (Y): 2.185 -0.512 -1.128 0.705 0.926 0.319 RESID 53 (F): -1.802 -0.349 -1.191 0.563 0.863 -0.008 RESID 54 (D): 0.269 -0.068 -0.575 -0.450 -0.314 -0.518 RESID 55 (F): -4.194 0.206 1.654 -2.318 0.479 -0.318 RESID 56 (S): -0.791 0.616 1.323 0.124 -0.312 0.380 RESID 57 (V): 1.455 -0.295 -0.061 -0.121 0.571 2.009 RESID 58 (D): 2.453 0.148 0.418 0.007 -1.551 0.779 RESID 59 (D): -0.149 -0.090 0.560 0.762 -0.437 0.032 RESID 60 (D): -2.182 0.084 -0.903 -1.482 -0.889 0.369 RESID 61 (E): 1.862 -0.163 -1.209 0.803 0.956 0.215 RESID 62 (I): -4.108 0.466 -1.053 -3.105 1.324 -0.065 RESID 63 (S): -0.901 0.096 ----- -0.122 1.378 0.110 RESID 64 (A): ----- -0.294 0.836 0.788 -0.696 ----- RESID 65 (Q): 1.312 -0.173 1.285 1.473 0.426 0.144 RESID 66 (T): 3.863 -0.649 0.122 0.917 -0.184 0.278 RESID 67 (F): -1.156 -0.440 -3.144 -0.242 0.480 -0.559 RESID 68 (E): 3.310 0.071 1.472 1.517 0.879 -0.890 RESID 69 (T): -2.265 0.596 0.281 -0.606 1.914 1.076 RESID 70 (L): -2.434 0.037 -0.107 0.488 -1.148 -0.398 RESID 71 (G): 1.452 ----- -0.699 -0.103 ----- 0.541 RESID 72 (S): 1.583 -0.162 0.845 0.218 ----- 1.324 RESID 73 (L): 7.705 0.219 -2.532 0.382 1.577 0.316 RESID 74 (A): -0.676 -0.025 0.582 0.447 -0.686 0.569 RESID 75 (L): 3.336 0.175 -0.112 1.099 1.972 0.797 RESID 76 (F): 3.802 0.231 -1.649 -1.087 -0.014 0.037 RESID 77 (V): 4.344 -0.659 -1.322 0.940 -0.148 -0.585 RESID 78 (E): -3.257 -0.431 -0.411 0.182 0.730 -0.265 RESID 79 (H): 2.084 -0.089 0.214 0.931 0.163 0.651 RESID 80 (K): 1.520 -0.680 0.182 -1.572 -1.696 0.094 RESID 81 (L): 0.819 -0.181 0.003 0.601 1.518 0.038 RESID 82 (S): 2.169 -0.153 0.266 0.830 -0.078 -0.386 DATA CS_STAT_INFO N RMS: 2.683 ppm Count: 77 Average Difference: -0.472 +/- 2.659 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 85 Average Difference: 0.020 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.990 ppm Count: 77 Average Difference: 0.183 +/- 0.979 ppm DATA CS_STAT_INFO CA RMS: 1.014 ppm Count: 81 Average Difference: -0.117 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 1.045 ppm Count: 76 Average Difference: -0.280 +/- 1.013 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 77 Average Difference: -0.180 +/- 0.547 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.730 121.730 122.274 -0.544 RESID 2 (Q): HA 3.962 3.962 4.451 -0.489 RESID 2 (Q): C 177.291 177.291 177.475 -0.184 RESID 2 (Q): CA 58.391 58.391 57.269 1.122 RESID 2 (Q): CB 28.710 28.710 29.340 -0.631 RESID 2 (Q): H 8.511 8.511 9.095 -0.584 RESID 3 (H): N 116.878 116.878 120.867 -3.989 RESID 3 (H): HA 5.103 5.103 4.707 0.396 RESID 3 (H): C 175.501 175.501 177.499 -1.998 RESID 3 (H): CA 56.347 56.347 58.186 -1.839 RESID 3 (H): CB 30.627 30.627 29.795 0.832 RESID 3 (H): H 8.216 8.216 8.406 -0.190 RESID 4 (L): N 121.540 121.540 119.034 2.506 RESID 4 (L): HA 3.693 3.693 4.129 -0.436 RESID 4 (L): C 177.649 177.649 178.300 -0.651 RESID 4 (L): CA 59.703 59.703 58.233 1.470 RESID 4 (L): CB 42.335 42.335 41.138 1.198 RESID 4 (L): H 7.447 7.447 8.202 -0.755 RESID 5 (E): N 118.441 118.441 119.832 -1.391 RESID 5 (E): HA 3.891 3.891 3.987 -0.096 RESID 5 (E): C 178.162 178.162 178.442 -0.280 RESID 5 (E): CA 59.622 59.622 59.157 0.466 RESID 5 (E): CB 29.077 29.077 29.594 -0.517 RESID 5 (E): H 8.561 8.561 7.880 0.681 RESID 6 (A): N 122.005 122.005 122.492 -0.487 RESID 6 (A): HA 4.132 4.132 4.211 -0.079 RESID 6 (A): C 180.421 180.421 180.018 0.403 RESID 6 (A): CA 55.279 55.279 54.894 0.385 RESID 6 (A): CB 18.766 18.766 18.203 0.563 RESID 6 (A): H 8.205 8.205 7.707 0.498 RESID 7 (V): N 116.985 116.985 119.838 -2.853 RESID 7 (V): HA 3.509 3.509 3.728 -0.219 RESID 7 (V): C 177.034 177.034 177.753 -0.719 RESID 7 (V): CA 67.363 67.363 66.748 0.615 RESID 7 (V): CB 31.439 31.439 31.145 0.293 RESID 7 (V): H 8.392 8.392 8.020 0.372 RESID 8 (R): N 121.674 121.674 119.208 2.466 RESID 8 (R): HA 3.664 3.664 4.006 -0.342 RESID 8 (R): C 177.810 177.810 178.437 -0.627 RESID 8 (R): CA 60.525 60.525 59.373 1.152 RESID 8 (R): CB 30.666 30.666 29.393 1.273 RESID 8 (R): H 8.784 8.784 8.323 0.461 RESID 9 (N): N 118.102 118.102 118.651 -0.549 RESID 9 (N): HA 4.284 4.284 4.526 -0.242 RESID 9 (N): C 177.890 177.890 177.228 0.662 RESID 9 (N): CA 56.254 56.254 56.087 0.167 RESID 9 (N): CB 37.588 37.588 38.248 -0.659 RESID 9 (N): H 8.144 8.144 7.878 0.266 RESID 10 (I): N 123.614 123.614 120.381 3.233 RESID 10 (I): HA 3.792 3.792 3.474 0.318 RESID 10 (I): C 177.810 177.810 177.861 -0.051 RESID 10 (I): CA 65.258 65.258 65.292 -0.034 RESID 10 (I): CB 38.734 38.734 37.862 0.872 RESID 10 (I): H 8.137 8.137 7.707 0.430 RESID 11 (L): N 119.797 119.797 119.485 0.312 RESID 11 (L): HA 3.786 3.786 4.105 -0.319 RESID 11 (L): C 179.039 179.039 179.441 -0.402 RESID 11 (L): CA 58.710 58.710 58.458 0.252 RESID 11 (L): CB 42.076 42.076 41.176 0.900 RESID 11 (L): H 8.637 8.637 8.531 0.106 RESID 12 (G): N 103.682 103.682 105.822 -2.140 RESID 12 (G): C 175.242 175.242 175.433 -0.191 RESID 12 (G): CA 47.718 47.718 46.776 0.942 RESID 12 (G): H 8.513 8.513 8.284 0.229 RESID 13 (D): N 122.235 122.235 122.155 0.080 RESID 13 (D): HA 4.585 4.585 4.510 0.075 RESID 13 (D): C 179.013 179.013 178.589 0.424 RESID 13 (D): CA 56.916 56.916 56.703 0.214 RESID 13 (D): CB 41.046 41.046 41.177 -0.131 RESID 13 (D): H 7.968 7.968 7.733 0.235 RESID 14 (V): N 120.841 120.841 120.183 0.658 RESID 14 (V): HA 3.677 3.677 3.761 -0.084 RESID 14 (V): C 177.797 177.797 177.813 -0.016 RESID 14 (V): CA 66.004 66.004 65.720 0.284 RESID 14 (V): CB 32.232 32.232 32.175 0.057 RESID 14 (V): H 8.765 8.765 8.126 0.639 RESID 15 (L): N 114.630 114.630 116.242 -1.612 RESID 15 (L): HA 4.281 4.281 4.229 0.052 RESID 15 (L): C 175.483 175.483 176.379 -0.896 RESID 15 (L): CA 54.170 54.170 54.945 -0.775 RESID 15 (L): CB 40.694 40.694 41.995 -1.301 RESID 15 (L): H 7.942 7.942 7.798 0.144 RESID 16 (N): N 116.887 116.887 115.571 1.316 RESID 16 (N): HA 4.534 4.534 4.473 0.061 RESID 16 (N): C 175.668 175.668 175.209 0.459 RESID 16 (N): CA 53.920 53.920 53.743 0.177 RESID 16 (N): CB 36.858 36.858 37.593 -0.735 RESID 16 (N): H 7.561 7.561 8.053 -0.492 RESID 17 (L): N 114.676 114.676 118.874 -4.198 RESID 17 (L): HA 4.070 4.070 4.215 -0.145 RESID 17 (L): C 178.415 178.415 178.108 0.307 RESID 17 (L): CA 55.744 55.744 56.179 -0.435 RESID 17 (L): CB 43.276 43.276 42.340 0.936 RESID 17 (L): H 8.233 8.233 8.123 0.110 RESID 18 (G): N 109.665 109.665 107.609 2.056 RESID 18 (G): CA 46.305 46.305 46.648 -0.343 RESID 18 (G): H 8.678 8.678 7.840 0.838 RESID 19 (E): HA 4.128 4.128 4.359 -0.231 RESID 19 (E): C 178.328 178.328 177.644 0.684 RESID 19 (E): CA 58.264 58.264 56.528 1.736 RESID 19 (E): CB 29.080 29.080 30.232 -1.152 RESID 20 (R): N 118.936 118.936 120.723 -1.787 RESID 20 (R): HA 4.175 4.175 4.079 0.096 RESID 20 (R): C 178.912 178.912 176.819 2.093 RESID 20 (R): CA 58.237 58.237 58.772 -0.535 RESID 20 (R): CB 30.056 30.056 30.266 -0.210 RESID 20 (R): H 7.979 7.979 7.739 0.240 RESID 21 (K): N 119.087 119.087 114.541 4.546 RESID 21 (K): HA 3.748 3.748 4.193 -0.445 RESID 21 (K): C 176.559 176.559 178.301 -1.742 RESID 21 (K): CA 59.098 59.098 58.542 0.556 RESID 21 (K): CB 31.981 31.981 31.713 0.268 RESID 21 (K): H 7.719 7.719 8.133 -0.414 RESID 22 (H): N 115.571 115.571 118.823 -3.252 RESID 22 (H): HA 4.428 4.428 4.502 -0.074 RESID 22 (H): C 176.288 176.288 176.450 -0.162 RESID 22 (H): CA 57.784 57.784 58.509 -0.725 RESID 22 (H): CB 30.470 30.470 30.140 0.330 RESID 22 (H): H 7.124 7.124 7.610 -0.486 RESID 23 (T): N 107.890 107.890 113.426 -5.536 RESID 23 (T): HA 4.355 4.355 4.326 0.029 RESID 23 (T): C 174.650 174.650 174.319 0.331 RESID 23 (T): CA 61.627 61.627 62.138 -0.511 RESID 23 (T): CB 69.475 69.475 68.863 0.612 RESID 23 (T): H 7.441 7.441 7.829 -0.388 RESID 24 (L): N 121.435 121.435 118.521 2.914 RESID 24 (L): HA 4.623 4.623 4.901 -0.278 RESID 24 (L): C 176.537 176.537 175.319 1.218 RESID 24 (L): CA 54.590 54.590 52.807 1.783 RESID 24 (L): CB 43.117 43.117 43.715 -0.598 RESID 24 (L): H 7.059 7.059 7.183 -0.124 RESID 25 (T): N 116.104 116.104 110.722 5.382 RESID 25 (T): HA 4.605 4.605 4.693 -0.088 RESID 25 (T): C 175.526 175.526 175.231 0.295 RESID 25 (T): CA 59.878 59.878 59.304 0.574 RESID 25 (T): CB 71.752 71.752 71.497 0.255 RESID 25 (T): H 9.432 9.432 7.913 1.519 RESID 26 (A): N 122.234 122.234 120.841 1.393 RESID 26 (A): HA 3.809 3.809 4.162 -0.353 RESID 26 (A): CA 55.593 55.593 54.719 0.874 RESID 26 (A): CB 18.654 18.654 18.613 0.041 RESID 26 (A): H 9.142 9.142 8.606 0.536 RESID 27 (S): HA 4.448 4.448 4.456 -0.008 RESID 27 (S): C 174.637 174.637 174.852 -0.215 RESID 27 (S): CA 58.348 58.348 58.668 -0.320 RESID 27 (S): CB 63.704 63.704 63.289 0.415 RESID 28 (S): N 122.032 122.032 119.183 2.849 RESID 28 (S): HA 4.269 4.269 4.435 -0.166 RESID 28 (S): C 172.904 172.904 173.685 -0.781 RESID 28 (S): CA 60.846 60.846 58.377 2.469 RESID 28 (S): CB 63.063 63.063 63.857 -0.794 RESID 28 (S): H 8.157 8.157 7.659 0.498 RESID 29 (V): N 127.079 127.079 126.246 0.833 RESID 29 (V): HA 4.342 4.342 4.172 0.170 RESID 29 (V): C 176.612 176.612 175.898 0.714 RESID 29 (V): CA 62.448 62.448 63.007 -0.559 RESID 29 (V): CB 32.225 32.225 32.334 -0.109 RESID 29 (V): H 8.505 8.505 8.737 -0.232 RESID 30 (L): N 126.014 126.014 126.131 -0.117 RESID 30 (L): HA 4.795 4.795 4.694 0.101 RESID 30 (L): C 176.569 176.569 176.754 -0.185 RESID 30 (L): CA 54.532 54.532 55.757 -1.224 RESID 30 (L): CB 41.004 41.004 42.989 -1.985 RESID 30 (L): H 7.954 7.954 8.238 -0.284 RESID 31 (L): N 122.601 122.601 120.353 2.248 RESID 31 (L): HA 4.086 4.086 4.006 0.080 RESID 31 (L): C 177.683 177.683 177.554 0.129 RESID 31 (L): CA 57.374 57.374 56.768 0.606 RESID 31 (L): CB 41.819 41.819 42.151 -0.332 RESID 31 (L): H 7.777 7.777 7.986 -0.209 RESID 32 (G): N 114.941 114.941 114.471 0.470 RESID 32 (G): C 173.612 173.612 173.954 -0.342 RESID 32 (G): CA 45.558 45.558 45.685 -0.127 RESID 32 (G): H 9.121 9.121 9.117 0.004 RESID 33 (N): N 117.901 117.901 119.996 -2.095 RESID 33 (N): HA 4.930 4.930 4.809 0.121 RESID 33 (N): C 174.458 174.458 176.278 -1.820 RESID 33 (N): CA 53.819 53.819 54.033 -0.214 RESID 33 (N): CB 41.547 41.547 39.950 1.597 RESID 33 (N): H 7.789 7.789 7.772 0.017 RESID 34 (I): N 120.163 120.163 122.867 -2.704 RESID 34 (I): HA 4.537 4.537 4.402 0.135 RESID 34 (I): CA 58.001 58.001 57.982 0.019 RESID 34 (I): CB 38.093 38.093 36.423 1.670 RESID 34 (I): H 7.703 7.703 8.136 -0.432 RESID 35 (P): HA 4.173 4.173 4.409 -0.236 RESID 35 (P): C 177.969 177.969 176.680 1.289 RESID 35 (P): CA 65.276 65.276 64.331 0.945 RESID 35 (P): CB 31.934 31.934 31.994 -0.060 RESID 36 (E): N 116.701 116.701 116.615 0.086 RESID 36 (E): HA 3.972 3.972 4.380 -0.408 RESID 36 (E): C 176.612 176.612 175.754 0.858 RESID 36 (E): CA 59.347 59.347 55.596 3.751 RESID 36 (E): CB 29.832 29.832 29.476 0.356 RESID 36 (E): H 9.581 9.581 8.669 0.912 RESID 37 (L): N 121.189 121.189 123.691 -2.502 RESID 37 (L): HA 4.312 4.312 4.233 0.079 RESID 37 (L): C 173.353 173.353 175.222 -1.869 RESID 37 (L): CA 53.278 53.278 54.396 -1.118 RESID 37 (L): CB 40.999 40.999 41.352 -0.353 RESID 37 (L): H 7.560 7.560 7.292 0.268 RESID 38 (D): N 126.468 126.468 124.610 1.858 RESID 38 (D): HA 4.715 4.715 4.749 -0.034 RESID 38 (D): C 175.828 175.828 176.868 -1.040 RESID 38 (D): CA 51.920 51.920 52.695 -0.775 RESID 38 (D): CB 41.556 41.556 43.948 -2.392 RESID 38 (D): H 7.527 7.527 7.686 -0.159 RESID 39 (S): N 113.128 113.128 116.958 -3.830 RESID 39 (S): HA 4.019 4.019 4.110 -0.091 RESID 39 (S): C 175.854 175.854 176.837 -0.983 RESID 39 (S): CA 61.276 61.276 61.744 -0.468 RESID 39 (S): CB 65.520 65.520 63.025 2.495 RESID 39 (S): H 8.623 8.623 8.573 0.050 RESID 40 (M): N 121.706 121.706 117.819 3.887 RESID 40 (M): HA 4.303 4.303 4.344 -0.041 RESID 40 (M): C 177.755 177.755 177.969 -0.214 RESID 40 (M): CA 57.714 57.714 56.059 1.655 RESID 40 (M): CB 32.386 32.386 31.533 0.853 RESID 40 (M): H 7.802 7.802 7.916 -0.114 RESID 41 (A): N 124.277 124.277 122.510 1.767 RESID 41 (A): HA 4.171 4.171 4.136 0.035 RESID 41 (A): C 179.893 179.893 179.433 0.460 RESID 41 (A): CA 55.101 55.101 54.810 0.291 RESID 41 (A): CB 19.656 19.656 18.053 1.603 RESID 41 (A): H 8.295 8.295 7.946 0.349 RESID 42 (V): N 118.186 118.186 115.995 2.191 RESID 42 (V): HA 2.993 2.993 3.474 -0.481 RESID 42 (V): C 177.327 177.327 177.490 -0.163 RESID 42 (V): CA 67.312 67.312 65.785 1.527 RESID 42 (V): CB 31.192 31.192 31.271 -0.079 RESID 42 (V): H 8.019 8.019 7.610 0.409 RESID 43 (V): N 118.361 118.361 121.133 -2.772 RESID 43 (V): HA 3.564 3.564 3.510 0.054 RESID 43 (V): C 178.520 178.520 177.954 0.566 RESID 43 (V): CA 66.557 66.557 66.528 0.030 RESID 43 (V): CB 31.500 31.500 31.169 0.331 RESID 43 (V): H 6.942 6.942 7.577 -0.635 RESID 44 (N): N 119.476 119.476 117.850 1.626 RESID 44 (N): HA 4.562 4.562 4.532 0.030 RESID 44 (N): C 178.760 178.760 177.894 0.866 RESID 44 (N): CA 55.836 55.836 56.036 -0.200 RESID 44 (N): CB 37.807 37.807 38.493 -0.686 RESID 44 (N): H 7.789 7.789 7.883 -0.094 RESID 45 (V): N 124.029 124.029 116.765 7.264 RESID 45 (V): HA 3.618 3.618 3.792 -0.174 RESID 45 (V): C 177.100 177.100 177.771 -0.671 RESID 45 (V): CA 67.366 67.366 66.155 1.211 RESID 45 (V): CB 31.460 31.460 31.771 -0.311 RESID 45 (V): H 9.055 9.055 7.713 1.342 RESID 46 (I): N 121.006 121.006 121.476 -0.470 RESID 46 (I): HA 3.788 3.788 3.762 0.026 RESID 46 (I): C 177.871 177.871 178.317 -0.446 RESID 46 (I): CA 65.262 65.262 65.573 -0.311 RESID 46 (I): CB 36.167 36.167 37.565 -1.398 RESID 46 (I): H 8.509 8.509 7.865 0.644 RESID 47 (T): N 116.096 116.096 116.390 -0.294 RESID 47 (T): HA 4.391 4.391 3.982 0.409 RESID 47 (T): C 176.365 176.365 176.224 0.141 RESID 47 (T): CA 66.256 66.256 67.123 -0.867 RESID 47 (T): CB 69.098 69.098 68.717 0.381 RESID 47 (T): H 8.512 8.512 8.003 0.509 RESID 48 (A): N 123.948 123.948 124.621 -0.673 RESID 48 (A): HA 4.303 4.303 4.265 0.038 RESID 48 (A): C 181.452 181.452 179.670 1.782 RESID 48 (A): CA 55.183 55.183 55.248 -0.065 RESID 48 (A): CB 19.422 19.422 18.210 1.212 RESID 48 (A): H 7.802 7.802 7.752 0.050 RESID 49 (L): N 121.199 121.199 119.123 2.076 RESID 49 (L): HA 4.223 4.223 4.141 0.082 RESID 49 (L): C 178.192 178.192 179.442 -1.250 RESID 49 (L): CA 58.561 58.561 57.915 0.646 RESID 49 (L): CB 42.451 42.451 40.869 1.582 RESID 49 (L): H 8.802 8.802 8.449 0.353 RESID 50 (E): N 119.782 119.782 119.264 0.518 RESID 50 (E): HA 3.490 3.490 3.991 -0.501 RESID 50 (E): C 180.303 180.303 179.685 0.618 RESID 50 (E): CA 59.851 59.851 59.142 0.709 RESID 50 (E): CB 31.108 31.108 29.040 2.068 RESID 50 (E): H 8.762 8.762 8.082 0.680 RESID 51 (E): N 116.902 116.902 118.887 -1.985 RESID 51 (E): HA 4.052 4.052 4.084 -0.032 RESID 51 (E): C 178.334 178.334 178.730 -0.396 RESID 51 (E): CA 58.618 58.618 58.876 -0.258 RESID 51 (E): CB 30.082 30.082 29.270 0.812 RESID 51 (E): H 7.953 7.953 7.814 0.139 RESID 52 (Y): N 119.999 119.999 116.967 3.032 RESID 52 (Y): HA 3.882 3.882 4.262 -0.380 RESID 52 (Y): C 177.384 177.384 177.634 -0.250 RESID 52 (Y): CA 61.600 61.600 60.871 0.729 RESID 52 (Y): CB 39.645 39.645 38.706 0.939 RESID 52 (Y): H 8.078 8.078 8.090 -0.012 RESID 53 (F): N 113.650 113.650 115.260 -1.610 RESID 53 (F): HA 4.186 4.186 4.301 -0.115 RESID 53 (F): C 174.485 174.485 175.003 -0.518 RESID 53 (F): CA 59.244 59.244 59.187 0.057 RESID 53 (F): CB 40.040 40.040 38.955 1.085 RESID 53 (F): H 8.244 8.244 7.681 0.563 RESID 54 (D): N 119.712 119.712 117.031 2.681 RESID 54 (D): HA 4.380 4.380 4.437 -0.057 RESID 54 (D): C 174.118 174.118 175.214 -1.096 RESID 54 (D): CA 54.863 54.863 55.424 -0.561 RESID 54 (D): CB 39.156 39.156 39.216 -0.060 RESID 54 (D): H 7.596 7.596 7.741 -0.145 RESID 55 (F): N 113.804 113.804 113.845 -0.041 RESID 55 (F): HA 5.075 5.075 4.987 0.088 RESID 55 (F): C 174.384 174.384 173.924 0.460 RESID 55 (F): CA 54.436 54.436 55.464 -1.028 RESID 55 (F): CB 40.630 40.630 40.540 0.090 RESID 55 (F): H 7.725 7.725 7.084 0.641 RESID 56 (S): N 114.319 114.319 116.353 -2.034 RESID 56 (S): HA 5.149 5.149 5.377 -0.228 RESID 56 (S): C 174.100 174.100 173.870 0.230 RESID 56 (S): CA 56.800 56.800 57.418 -0.618 RESID 56 (S): CB 65.011 65.011 64.003 1.008 RESID 56 (S): H 8.727 8.727 8.487 0.240 RESID 57 (V): N 128.316 128.316 128.113 0.203 RESID 57 (V): HA 4.244 4.244 3.796 0.448 RESID 57 (V): C 175.637 175.637 175.454 0.183 RESID 57 (V): CA 61.754 61.754 63.239 -1.485 RESID 57 (V): CB 32.873 32.873 31.621 1.252 RESID 57 (V): H 10.222 10.222 8.580 1.642 RESID 58 (D): N 130.058 130.058 128.114 1.944 RESID 58 (D): HA 4.846 4.846 4.633 0.213 RESID 58 (D): C 177.205 177.205 176.605 0.600 RESID 58 (D): CA 53.476 53.476 53.712 -0.235 RESID 58 (D): CB 42.665 42.665 43.629 -0.964 RESID 58 (D): H 9.396 9.396 7.828 1.568 RESID 59 (D): N 122.564 122.564 121.636 0.928 RESID 59 (D): HA 4.280 4.280 4.382 -0.102 RESID 59 (D): C 177.291 177.291 176.551 0.740 RESID 59 (D): CA 57.460 57.460 56.501 0.959 RESID 59 (D): CB 40.730 40.730 41.203 -0.473 RESID 59 (D): H 8.696 8.696 8.737 -0.041 RESID 60 (D): N 115.817 115.817 117.915 -2.098 RESID 60 (D): HA 4.559 4.559 4.473 0.086 RESID 60 (D): C 176.939 176.939 177.640 -0.701 RESID 60 (D): CA 54.861 54.861 56.098 -1.237 RESID 60 (D): CB 40.415 40.415 41.356 -0.941 RESID 60 (D): H 8.460 8.460 7.852 0.608 RESID 61 (E): N 118.478 118.478 117.252 1.226 RESID 61 (E): HA 4.301 4.301 4.363 -0.062 RESID 61 (E): C 175.841 175.841 176.932 -1.091 RESID 61 (E): CA 57.304 57.304 56.819 0.485 RESID 61 (E): CB 31.491 31.491 30.191 1.300 RESID 61 (E): H 7.903 7.903 7.682 0.221 RESID 62 (I): N 117.759 117.759 122.107 -4.348 RESID 62 (I): HA 4.165 4.165 3.727 0.438 RESID 62 (I): C 174.069 174.069 174.966 -0.897 RESID 62 (I): CA 59.494 59.494 62.494 -3.000 RESID 62 (I): CB 39.135 39.135 37.623 1.512 RESID 62 (I): H 7.396 7.396 7.172 0.224 RESID 63 (S): N 119.980 119.980 122.374 -2.394 RESID 63 (S): HA 4.789 4.789 4.694 0.095 RESID 63 (S): CA 56.772 56.772 56.725 0.047 RESID 63 (S): CB 66.916 66.916 66.131 0.785 RESID 63 (S): H 8.384 8.384 8.235 0.149 RESID 64 (A): HA 4.027 4.027 4.209 -0.182 RESID 64 (A): C 180.211 180.211 179.522 0.689 RESID 64 (A): CA 55.501 55.501 54.959 0.542 RESID 64 (A): CB 18.010 18.010 18.490 -0.480 RESID 65 (Q): N 116.123 116.123 115.560 0.563 RESID 65 (Q): HA 4.065 4.065 4.248 -0.183 RESID 65 (Q): C 178.564 178.564 177.753 0.811 RESID 65 (Q): CA 58.739 58.739 57.722 1.017 RESID 65 (Q): CB 28.443 28.443 27.506 0.937 RESID 65 (Q): H 7.990 7.990 8.612 -0.622 RESID 66 (T): N 119.153 119.153 116.345 2.808 RESID 66 (T): HA 3.631 3.631 3.966 -0.335 RESID 66 (T): C 174.748 174.748 174.814 -0.066 RESID 66 (T): CA 66.591 66.591 65.376 1.215 RESID 66 (T): CB 68.702 68.702 68.432 0.270 RESID 66 (T): H 7.738 7.738 7.480 0.258 RESID 67 (F): N 115.088 115.088 117.260 -2.172 RESID 67 (F): HA 4.237 4.237 4.647 -0.410 RESID 67 (F): C 173.600 173.600 176.216 -2.616 RESID 67 (F): CA 57.522 57.522 57.243 0.279 RESID 67 (F): CB 39.706 39.706 39.026 0.680 RESID 67 (F): H 7.180 7.180 7.619 -0.439 RESID 68 (E): N 122.222 122.222 119.684 2.538 RESID 68 (E): HA 4.167 4.167 4.097 0.070 RESID 68 (E): C 178.581 178.581 176.917 1.664 RESID 68 (E): CA 60.726 60.726 59.457 1.269 RESID 68 (E): CB 30.748 30.748 29.889 0.859 RESID 68 (E): H 7.421 7.421 7.638 -0.217 RESID 69 (T): N 106.383 106.383 110.826 -4.443 RESID 69 (T): HA 5.477 5.477 4.892 0.585 RESID 69 (T): C 174.775 174.775 174.168 0.607 RESID 69 (T): CA 58.798 58.798 60.228 -1.430 RESID 69 (T): CB 74.841 74.841 71.772 3.070 RESID 69 (T): H 8.534 8.534 7.356 1.178 RESID 70 (L): N 120.326 120.326 125.099 -4.773 RESID 70 (L): HA 4.143 4.143 4.229 -0.086 RESID 70 (L): C 178.174 178.174 177.980 0.194 RESID 70 (L): CA 58.266 58.266 57.164 1.102 RESID 70 (L): CB 40.870 40.870 42.287 -1.417 RESID 70 (L): H 7.991 7.991 8.577 -0.586 RESID 71 (G): N 106.588 106.588 105.017 1.571 RESID 71 (G): C 175.300 175.300 176.081 -0.781 RESID 71 (G): CA 47.337 47.337 47.409 -0.072 RESID 71 (G): H 9.019 9.019 8.388 0.631 RESID 72 (S): N 120.200 120.200 118.546 1.654 RESID 72 (S): HA 4.090 4.090 4.284 -0.194 RESID 72 (S): C 177.631 177.631 176.710 0.921 RESID 72 (S): CA 62.329 62.329 61.939 0.390 RESID 72 (S): H 8.709 8.709 7.387 1.322 RESID 73 (L): N 129.169 129.169 121.567 7.602 RESID 73 (L): HA 4.240 4.240 3.962 0.278 RESID 73 (L): C 176.439 176.439 179.145 -2.706 RESID 73 (L): CA 57.802 57.802 57.051 0.751 RESID 73 (L): CB 41.859 41.859 40.076 1.783 RESID 73 (L): H 7.800 7.800 7.439 0.361 RESID 74 (A): N 121.721 121.721 122.420 -0.699 RESID 74 (A): HA 3.989 3.989 3.989 0.000 RESID 74 (A): C 180.456 180.456 179.756 0.700 RESID 74 (A): CA 55.702 55.702 55.293 0.409 RESID 74 (A): CB 17.716 17.716 18.316 -0.600 RESID 74 (A): H 8.612 8.612 8.148 0.464 RESID 75 (L): N 122.095 122.095 119.331 2.764 RESID 75 (L): HA 4.057 4.057 3.991 0.066 RESID 75 (L): C 178.805 178.805 179.312 -0.507 RESID 75 (L): CA 57.769 57.769 58.098 -0.329 RESID 75 (L): CB 41.822 41.822 40.677 1.145 RESID 75 (L): H 8.777 8.777 7.815 0.962 RESID 76 (F): N 122.741 122.741 117.368 5.373 RESID 76 (F): HA 4.262 4.262 3.910 0.352 RESID 76 (F): C 176.878 176.878 178.283 -1.405 RESID 76 (F): CA 61.232 61.232 62.535 -1.302 RESID 76 (F): CB 38.549 38.549 38.384 0.165 RESID 76 (F): H 7.889 7.889 7.990 -0.101 RESID 77 (V): N 119.641 119.641 115.506 4.135 RESID 77 (V): HA 2.778 2.778 3.440 -0.662 RESID 77 (V): C 176.414 176.414 177.651 -1.237 RESID 77 (V): CA 66.968 66.968 66.002 0.966 RESID 77 (V): CB 31.186 31.186 31.255 -0.069 RESID 77 (V): H 7.599 7.599 8.136 -0.537 RESID 78 (E): N 118.850 118.850 121.939 -3.089 RESID 78 (E): HA 3.773 3.773 4.337 -0.564 RESID 78 (E): C 179.007 179.007 179.479 -0.472 RESID 78 (E): CA 59.540 59.540 59.465 0.075 RESID 78 (E): CB 29.778 29.778 29.108 0.669 RESID 78 (E): H 7.740 7.740 8.346 -0.606 RESID 79 (H): N 120.328 120.328 117.624 2.704 RESID 79 (H): HA 4.201 4.201 4.404 -0.203 RESID 79 (H): C 178.242 178.242 177.559 0.683 RESID 79 (H): CA 59.238 59.238 59.041 0.197 RESID 79 (H): CB 29.938 29.938 29.912 0.026 RESID 79 (H): H 8.354 8.354 8.142 0.212 RESID 80 (K): N 121.044 121.044 118.872 2.172 RESID 80 (K): HA 3.567 3.567 4.111 -0.544 RESID 80 (K): C 179.199 179.199 179.258 -0.059 RESID 80 (K): CA 56.987 56.987 58.568 -1.581 RESID 80 (K): CB 30.176 30.176 31.767 -1.591 RESID 80 (K): H 7.908 7.908 7.890 0.018 RESID 81 (L): N 118.698 118.698 118.557 0.141 RESID 81 (L): HA 4.158 4.158 4.477 -0.319 RESID 81 (L): C 178.593 178.593 178.590 0.003 RESID 81 (L): CA 56.396 56.396 55.955 0.441 RESID 81 (L): CB 42.309 42.309 40.761 1.548 RESID 81 (L): H 7.784 7.784 7.921 -0.137 RESID 82 (S): N 114.826 114.826 113.379 1.447 RESID 82 (S): HA 4.358 4.358 4.419 -0.061 RESID 82 (S): C 174.810 174.810 174.085 0.725 RESID 82 (S): CA 59.567 59.567 59.926 -0.359 RESID 82 (S): CB 63.859 63.859 63.911 -0.052 RESID 82 (S): H 7.738 7.738 7.966 -0.228 N HA C CA CB H RESID 3 (H): -3.989 0.396 -1.998 -1.839 0.832 -0.190 RESID 4 (L): 2.506 -0.436 -0.651 1.470 1.198 -0.755 RESID 5 (E): -1.391 -0.096 -0.280 0.466 -0.517 0.681 RESID 6 (A): -0.487 -0.079 0.403 0.385 0.563 0.498 RESID 7 (V): -2.853 -0.219 -0.719 0.615 0.293 0.372 RESID 8 (R): 2.466 -0.342 -0.627 1.152 1.273 0.461 RESID 9 (N): -0.549 -0.242 0.662 0.167 -0.659 0.266 RESID 10 (I): 3.233 0.318 -0.051 -0.034 0.872 0.430 RESID 11 (L): 0.312 -0.319 -0.402 0.252 0.900 0.106 RESID 12 (G): -2.140 ----- -0.191 0.942 ----- 0.229 RESID 13 (D): 0.080 0.075 0.424 0.214 -0.131 0.235 RESID 14 (V): 0.658 -0.084 -0.016 0.284 0.057 0.639 RESID 15 (L): -1.612 0.052 -0.896 -0.775 -1.301 0.144 RESID 16 (N): 1.316 0.061 0.459 0.177 -0.735 -0.492 RESID 17 (L): -4.198 -0.145 0.307 -0.435 0.936 0.110 RESID 18 (G): 2.056 ----- ----- -0.343 ----- 0.838 RESID 19 (E): ----- -0.231 0.684 1.736 -1.152 ----- RESID 20 (R): -1.787 0.096 2.093 -0.535 -0.210 0.240 RESID 21 (K): 4.546 -0.445 -1.742 0.556 0.268 -0.414 RESID 22 (H): -3.252 -0.074 -0.162 -0.725 0.330 -0.486 RESID 23 (T): -5.536 0.029 0.331 -0.511 0.612 -0.388 RESID 24 (L): 2.914 -0.278 1.218 1.783 -0.598 -0.124 RESID 25 (T): 5.382 -0.088 0.295 0.574 0.255 1.519 RESID 26 (A): 1.393 -0.353 ----- 0.874 0.041 0.536 RESID 27 (S): ----- -0.008 -0.215 -0.320 0.415 ----- RESID 28 (S): 2.849 -0.166 -0.781 2.469 -0.794 0.498 RESID 29 (V): 0.833 0.170 0.714 -0.559 -0.109 -0.232 RESID 30 (L): -0.117 0.101 -0.185 -1.224 -1.985 -0.284 RESID 31 (L): 2.248 0.080 0.129 0.606 -0.332 -0.209 RESID 32 (G): 0.470 ----- -0.342 -0.127 ----- 0.004 RESID 33 (N): -2.095 0.121 -1.820 -0.214 1.597 0.017 RESID 34 (I): -2.704 0.135 ----- 0.019 1.670 -0.432 RESID 35 (P): ----- -0.236 1.289 0.945 -0.060 ----- RESID 36 (E): 0.086 -0.408 0.858 3.751 0.356 0.912 RESID 37 (L): -2.502 0.079 -1.869 -1.118 -0.353 0.268 RESID 38 (D): 1.858 -0.034 -1.040 -0.775 -2.392 -0.159 RESID 39 (S): -3.830 -0.091 -0.983 -0.468 2.495 0.050 RESID 40 (M): 3.887 -0.041 -0.214 1.655 0.853 -0.114 RESID 41 (A): 1.767 0.035 0.460 0.291 1.603 0.349 RESID 42 (V): 2.191 -0.481 -0.163 1.527 -0.079 0.409 RESID 43 (V): -2.772 0.054 0.566 0.030 0.331 -0.635 RESID 44 (N): 1.626 0.030 0.866 -0.200 -0.686 -0.094 RESID 45 (V): 7.264 -0.174 -0.671 1.211 -0.311 1.342 RESID 46 (I): -0.470 0.026 -0.446 -0.311 -1.398 0.644 RESID 47 (T): -0.294 0.409 0.141 -0.867 0.381 0.509 RESID 48 (A): -0.673 0.038 1.782 -0.065 1.212 0.050 RESID 49 (L): 2.076 0.082 -1.250 0.646 1.582 0.353 RESID 50 (E): 0.518 -0.501 0.618 0.709 2.068 0.680 RESID 51 (E): -1.985 -0.032 -0.396 -0.258 0.812 0.139 RESID 52 (Y): 3.032 -0.380 -0.250 0.729 0.939 -0.012 RESID 53 (F): -1.610 -0.115 -0.518 0.057 1.085 0.563 RESID 54 (D): 2.681 -0.057 -1.096 -0.561 -0.060 -0.145 RESID 55 (F): -0.041 0.088 0.460 -1.028 0.090 0.641 RESID 56 (S): -2.034 -0.228 0.230 -0.618 1.008 0.240 RESID 57 (V): 0.203 0.448 0.183 -1.485 1.252 1.642 RESID 58 (D): 1.944 0.213 0.600 -0.235 -0.964 1.568 RESID 59 (D): 0.928 -0.102 0.740 0.959 -0.473 -0.041 RESID 60 (D): -2.098 0.086 -0.701 -1.237 -0.941 0.608 RESID 61 (E): 1.226 -0.062 -1.091 0.485 1.300 0.221 RESID 62 (I): -4.348 0.438 -0.897 -3.000 1.512 0.224 RESID 63 (S): -2.394 0.095 ----- 0.047 0.785 0.149 RESID 64 (A): ----- -0.182 0.689 0.542 -0.480 ----- RESID 65 (Q): 0.563 -0.183 0.811 1.017 0.937 -0.622 RESID 66 (T): 2.808 -0.335 -0.066 1.215 0.270 0.258 RESID 67 (F): -2.172 -0.410 -2.616 0.279 0.680 -0.439 RESID 68 (E): 2.538 0.070 1.664 1.269 0.859 -0.217 RESID 69 (T): -4.443 0.585 0.607 -1.430 3.070 1.178 RESID 70 (L): -4.773 -0.086 0.194 1.102 -1.417 -0.586 RESID 71 (G): 1.571 ----- -0.781 -0.072 ----- 0.631 RESID 72 (S): 1.654 -0.194 0.921 0.390 ----- 1.322 RESID 73 (L): 7.602 0.278 -2.706 0.751 1.783 0.361 RESID 74 (A): -0.699 0.000 0.700 0.409 -0.600 0.464 RESID 75 (L): 2.764 0.066 -0.507 -0.329 1.145 0.962 RESID 76 (F): 5.373 0.352 -1.405 -1.302 0.165 -0.101 RESID 77 (V): 4.135 -0.662 -1.237 0.966 -0.069 -0.537 RESID 78 (E): -3.089 -0.564 -0.472 0.075 0.669 -0.606 RESID 79 (H): 2.704 -0.203 0.683 0.197 0.026 0.212 RESID 80 (K): 2.172 -0.544 -0.059 -1.581 -1.591 0.018 RESID 81 (L): 0.141 -0.319 0.003 0.441 1.548 -0.137 RESID 82 (S): 1.447 -0.061 0.725 -0.359 -0.052 -0.228 DATA CS_STAT_INFO N RMS: 2.773 ppm Count: 77 Average Difference: -0.345 +/- 2.769 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 85 Average Difference: 0.045 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.937 ppm Count: 77 Average Difference: 0.119 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 1.019 ppm Count: 81 Average Difference: -0.156 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 1.058 ppm Count: 76 Average Difference: -0.287 +/- 1.025 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 77 Average Difference: -0.202 +/- 0.541 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.730 121.730 120.237 1.493 RESID 2 (Q): HA 3.962 3.962 4.389 -0.427 RESID 2 (Q): C 177.291 177.291 177.726 -0.435 RESID 2 (Q): CA 58.391 58.391 57.441 0.950 RESID 2 (Q): CB 28.710 28.710 29.417 -0.707 RESID 2 (Q): H 8.511 8.511 9.092 -0.581 RESID 3 (H): N 116.878 116.878 119.798 -2.920 RESID 3 (H): HA 5.103 5.103 4.710 0.393 RESID 3 (H): C 175.501 175.501 177.389 -1.888 RESID 3 (H): CA 56.347 56.347 57.565 -1.218 RESID 3 (H): CB 30.627 30.627 29.926 0.701 RESID 3 (H): H 8.216 8.216 8.347 -0.131 RESID 4 (L): N 121.540 121.540 119.461 2.079 RESID 4 (L): HA 3.693 3.693 4.109 -0.416 RESID 4 (L): C 177.649 177.649 178.169 -0.520 RESID 4 (L): CA 59.703 59.703 58.407 1.296 RESID 4 (L): CB 42.335 42.335 41.119 1.216 RESID 4 (L): H 7.447 7.447 8.080 -0.633 RESID 5 (E): N 118.441 118.441 120.417 -1.976 RESID 5 (E): HA 3.891 3.891 3.887 0.004 RESID 5 (E): C 178.162 178.162 178.196 -0.034 RESID 5 (E): CA 59.622 59.622 59.244 0.378 RESID 5 (E): CB 29.077 29.077 29.435 -0.358 RESID 5 (E): H 8.561 8.561 7.798 0.763 RESID 6 (A): N 122.005 122.005 122.004 0.001 RESID 6 (A): HA 4.132 4.132 4.100 0.032 RESID 6 (A): C 180.421 180.421 179.873 0.548 RESID 6 (A): CA 55.279 55.279 54.730 0.549 RESID 6 (A): CB 18.766 18.766 17.940 0.826 RESID 6 (A): H 8.205 8.205 8.221 -0.016 RESID 7 (V): N 116.985 116.985 119.355 -2.370 RESID 7 (V): HA 3.509 3.509 3.689 -0.180 RESID 7 (V): C 177.034 177.034 177.543 -0.509 RESID 7 (V): CA 67.363 67.363 66.851 0.512 RESID 7 (V): CB 31.439 31.439 31.715 -0.276 RESID 7 (V): H 8.392 8.392 8.026 0.366 RESID 8 (R): N 121.674 121.674 119.181 2.493 RESID 8 (R): HA 3.664 3.664 4.047 -0.383 RESID 8 (R): C 177.810 177.810 178.529 -0.719 RESID 8 (R): CA 60.525 60.525 59.131 1.394 RESID 8 (R): CB 30.666 30.666 29.444 1.222 RESID 8 (R): H 8.784 8.784 8.303 0.482 RESID 9 (N): N 118.102 118.102 118.817 -0.715 RESID 9 (N): HA 4.284 4.284 4.497 -0.213 RESID 9 (N): C 177.890 177.890 177.099 0.791 RESID 9 (N): CA 56.254 56.254 55.958 0.296 RESID 9 (N): CB 37.588 37.588 38.208 -0.620 RESID 9 (N): H 8.144 8.144 7.981 0.163 RESID 10 (I): N 123.614 123.614 120.311 3.303 RESID 10 (I): HA 3.792 3.792 3.351 0.441 RESID 10 (I): C 177.810 177.810 177.778 0.032 RESID 10 (I): CA 65.258 65.258 65.122 0.136 RESID 10 (I): CB 38.734 38.734 37.856 0.878 RESID 10 (I): H 8.137 8.137 7.521 0.616 RESID 11 (L): N 119.797 119.797 119.038 0.759 RESID 11 (L): HA 3.786 3.786 4.016 -0.230 RESID 11 (L): C 179.039 179.039 179.478 -0.439 RESID 11 (L): CA 58.710 58.710 57.756 0.954 RESID 11 (L): CB 42.076 42.076 41.362 0.714 RESID 11 (L): H 8.637 8.637 8.496 0.141 RESID 12 (G): N 103.682 103.682 106.056 -2.374 RESID 12 (G): C 175.242 175.242 175.432 -0.190 RESID 12 (G): CA 47.718 47.718 46.889 0.829 RESID 12 (G): H 8.513 8.513 8.159 0.354 RESID 13 (D): N 122.235 122.235 121.487 0.748 RESID 13 (D): HA 4.585 4.585 4.668 -0.083 RESID 13 (D): C 179.013 179.013 177.833 1.180 RESID 13 (D): CA 56.916 56.916 56.129 0.787 RESID 13 (D): CB 41.046 41.046 41.387 -0.341 RESID 13 (D): H 7.968 7.968 7.728 0.240 RESID 14 (V): N 120.841 120.841 119.755 1.086 RESID 14 (V): HA 3.677 3.677 3.865 -0.188 RESID 14 (V): C 177.797 177.797 177.718 0.079 RESID 14 (V): CA 66.004 66.004 65.418 0.586 RESID 14 (V): CB 32.232 32.232 32.328 -0.096 RESID 14 (V): H 8.765 8.765 8.135 0.630 RESID 15 (L): N 114.630 114.630 115.537 -0.907 RESID 15 (L): HA 4.281 4.281 4.368 -0.087 RESID 15 (L): C 175.483 175.483 176.621 -1.138 RESID 15 (L): CA 54.170 54.170 54.523 -0.353 RESID 15 (L): CB 40.694 40.694 40.945 -0.251 RESID 15 (L): H 7.942 7.942 7.838 0.104 RESID 16 (N): N 116.887 116.887 117.017 -0.130 RESID 16 (N): HA 4.534 4.534 4.542 -0.008 RESID 16 (N): C 175.668 175.668 174.832 0.836 RESID 16 (N): CA 53.920 53.920 53.873 0.047 RESID 16 (N): CB 36.858 36.858 37.418 -0.560 RESID 16 (N): H 7.561 7.561 7.985 -0.424 RESID 17 (L): N 114.676 114.676 120.482 -5.806 RESID 17 (L): HA 4.070 4.070 4.328 -0.258 RESID 17 (L): C 178.415 178.415 177.996 0.419 RESID 17 (L): CA 55.744 55.744 55.702 0.042 RESID 17 (L): CB 43.276 43.276 42.548 0.728 RESID 17 (L): H 8.233 8.233 7.916 0.317 RESID 18 (G): N 109.665 109.665 107.671 1.994 RESID 18 (G): CA 46.305 46.305 46.929 -0.625 RESID 18 (G): H 8.678 8.678 7.784 0.894 RESID 19 (E): HA 4.128 4.128 4.199 -0.071 RESID 19 (E): C 178.328 178.328 178.233 0.095 RESID 19 (E): CA 58.264 58.264 57.483 0.780 RESID 19 (E): CB 29.080 29.080 29.891 -0.811 RESID 20 (R): N 118.936 118.936 120.387 -1.451 RESID 20 (R): HA 4.175 4.175 4.117 0.058 RESID 20 (R): C 178.912 178.912 177.808 1.104 RESID 20 (R): CA 58.237 58.237 58.795 -0.558 RESID 20 (R): CB 30.056 30.056 30.307 -0.251 RESID 20 (R): H 7.979 7.979 7.950 0.029 RESID 21 (K): N 119.087 119.087 112.285 6.802 RESID 21 (K): HA 3.748 3.748 4.165 -0.417 RESID 21 (K): C 176.559 176.559 176.875 -0.316 RESID 21 (K): CA 59.098 59.098 58.001 1.097 RESID 21 (K): CB 31.981 31.981 31.093 0.888 RESID 21 (K): H 7.719 7.719 8.227 -0.508 RESID 22 (H): N 115.571 115.571 118.403 -2.832 RESID 22 (H): HA 4.428 4.428 4.496 -0.068 RESID 22 (H): C 176.288 176.288 176.225 0.063 RESID 22 (H): CA 57.784 57.784 58.469 -0.685 RESID 22 (H): CB 30.470 30.470 30.860 -0.390 RESID 22 (H): H 7.124 7.124 8.009 -0.885 RESID 23 (T): N 107.890 107.890 113.026 -5.136 RESID 23 (T): HA 4.355 4.355 4.291 0.064 RESID 23 (T): C 174.650 174.650 175.387 -0.737 RESID 23 (T): CA 61.627 61.627 64.018 -2.391 RESID 23 (T): CB 69.475 69.475 69.170 0.305 RESID 23 (T): H 7.441 7.441 8.025 -0.584 RESID 24 (L): N 121.435 121.435 119.361 2.074 RESID 24 (L): HA 4.623 4.623 4.715 -0.092 RESID 24 (L): C 176.537 176.537 175.758 0.779 RESID 24 (L): CA 54.590 54.590 54.597 -0.007 RESID 24 (L): CB 43.117 43.117 42.435 0.682 RESID 24 (L): H 7.059 7.059 7.375 -0.316 RESID 25 (T): N 116.104 116.104 112.628 3.476 RESID 25 (T): HA 4.605 4.605 4.474 0.131 RESID 25 (T): C 175.526 175.526 175.595 -0.069 RESID 25 (T): CA 59.878 59.878 60.622 -0.744 RESID 25 (T): CB 71.752 71.752 70.773 0.979 RESID 25 (T): H 9.432 9.432 7.720 1.712 RESID 26 (A): N 122.234 122.234 121.667 0.567 RESID 26 (A): HA 3.809 3.809 4.125 -0.316 RESID 26 (A): CA 55.593 55.593 54.851 0.742 RESID 26 (A): CB 18.654 18.654 18.492 0.162 RESID 26 (A): H 9.142 9.142 8.601 0.541 RESID 27 (S): HA 4.448 4.448 4.317 0.131 RESID 27 (S): C 174.637 174.637 174.999 -0.362 RESID 27 (S): CA 58.348 58.348 59.806 -1.458 RESID 27 (S): CB 63.704 63.704 63.303 0.401 RESID 28 (S): N 122.032 122.032 119.030 3.002 RESID 28 (S): HA 4.269 4.269 4.341 -0.072 RESID 28 (S): C 172.904 172.904 173.473 -0.569 RESID 28 (S): CA 60.846 60.846 59.299 1.547 RESID 28 (S): CB 63.063 63.063 63.595 -0.532 RESID 28 (S): H 8.157 8.157 7.759 0.398 RESID 29 (V): N 127.079 127.079 126.741 0.338 RESID 29 (V): HA 4.342 4.342 4.204 0.138 RESID 29 (V): C 176.612 176.612 175.883 0.729 RESID 29 (V): CA 62.448 62.448 63.163 -0.715 RESID 29 (V): CB 32.225 32.225 32.254 -0.029 RESID 29 (V): H 8.505 8.505 8.555 -0.050 RESID 30 (L): N 126.014 126.014 124.219 1.795 RESID 30 (L): HA 4.795 4.795 4.622 0.173 RESID 30 (L): C 176.569 176.569 177.470 -0.901 RESID 30 (L): CA 54.532 54.532 55.330 -0.798 RESID 30 (L): CB 41.004 41.004 42.958 -1.954 RESID 30 (L): H 7.954 7.954 8.243 -0.289 RESID 31 (L): N 122.601 122.601 120.143 2.458 RESID 31 (L): HA 4.086 4.086 3.981 0.105 RESID 31 (L): C 177.683 177.683 177.909 -0.226 RESID 31 (L): CA 57.374 57.374 56.647 0.727 RESID 31 (L): CB 41.819 41.819 41.088 0.731 RESID 31 (L): H 7.777 7.777 8.018 -0.241 RESID 32 (G): N 114.941 114.941 113.673 1.268 RESID 32 (G): C 173.612 173.612 174.356 -0.744 RESID 32 (G): CA 45.558 45.558 45.490 0.068 RESID 32 (G): H 9.121 9.121 8.669 0.452 RESID 33 (N): N 117.901 117.901 120.083 -2.182 RESID 33 (N): HA 4.930 4.930 4.715 0.215 RESID 33 (N): C 174.458 174.458 176.245 -1.787 RESID 33 (N): CA 53.819 53.819 54.546 -0.727 RESID 33 (N): CB 41.547 41.547 39.270 2.277 RESID 33 (N): H 7.789 7.789 7.800 -0.011 RESID 34 (I): N 120.163 120.163 122.221 -2.058 RESID 34 (I): HA 4.537 4.537 4.383 0.154 RESID 34 (I): CA 58.001 58.001 58.194 -0.194 RESID 34 (I): CB 38.093 38.093 36.175 1.918 RESID 34 (I): H 7.703 7.703 7.826 -0.123 RESID 35 (P): HA 4.173 4.173 4.462 -0.289 RESID 35 (P): C 177.969 177.969 176.654 1.315 RESID 35 (P): CA 65.276 65.276 64.151 1.125 RESID 35 (P): CB 31.934 31.934 32.037 -0.103 RESID 36 (E): N 116.701 116.701 116.999 -0.298 RESID 36 (E): HA 3.972 3.972 4.424 -0.452 RESID 36 (E): C 176.612 176.612 175.687 0.925 RESID 36 (E): CA 59.347 59.347 55.665 3.682 RESID 36 (E): CB 29.832 29.832 29.675 0.157 RESID 36 (E): H 9.581 9.581 8.553 1.028 RESID 37 (L): N 121.189 121.189 124.042 -2.853 RESID 37 (L): HA 4.312 4.312 4.342 -0.030 RESID 37 (L): C 173.353 173.353 175.736 -2.383 RESID 37 (L): CA 53.278 53.278 54.720 -1.442 RESID 37 (L): CB 40.999 40.999 40.290 0.709 RESID 37 (L): H 7.560 7.560 7.233 0.327 RESID 38 (D): N 126.468 126.468 124.477 1.991 RESID 38 (D): HA 4.715 4.715 4.717 -0.002 RESID 38 (D): C 175.828 175.828 177.034 -1.206 RESID 38 (D): CA 51.920 51.920 53.009 -1.089 RESID 38 (D): CB 41.556 41.556 44.194 -2.638 RESID 38 (D): H 7.527 7.527 7.738 -0.211 RESID 39 (S): N 113.128 113.128 116.618 -3.490 RESID 39 (S): HA 4.019 4.019 4.067 -0.048 RESID 39 (S): C 175.854 175.854 176.937 -1.083 RESID 39 (S): CA 61.276 61.276 61.755 -0.479 RESID 39 (S): CB 65.520 65.520 62.994 2.526 RESID 39 (S): H 8.623 8.623 8.518 0.105 RESID 40 (M): N 121.706 121.706 117.881 3.825 RESID 40 (M): HA 4.303 4.303 4.202 0.101 RESID 40 (M): C 177.755 177.755 178.033 -0.278 RESID 40 (M): CA 57.714 57.714 57.303 0.411 RESID 40 (M): CB 32.386 32.386 31.744 0.642 RESID 40 (M): H 7.802 7.802 8.278 -0.476 RESID 41 (A): N 124.277 124.277 121.251 3.026 RESID 41 (A): HA 4.171 4.171 4.133 0.038 RESID 41 (A): C 179.893 179.893 179.485 0.408 RESID 41 (A): CA 55.101 55.101 54.693 0.408 RESID 41 (A): CB 19.656 19.656 17.920 1.736 RESID 41 (A): H 8.295 8.295 7.979 0.316 RESID 42 (V): N 118.186 118.186 115.823 2.363 RESID 42 (V): HA 2.993 2.993 3.389 -0.396 RESID 42 (V): C 177.327 177.327 177.427 -0.100 RESID 42 (V): CA 67.312 67.312 65.693 1.619 RESID 42 (V): CB 31.192 31.192 31.119 0.073 RESID 42 (V): H 8.019 8.019 7.554 0.465 RESID 43 (V): N 118.361 118.361 121.266 -2.905 RESID 43 (V): HA 3.564 3.564 3.525 0.039 RESID 43 (V): C 178.520 178.520 178.155 0.365 RESID 43 (V): CA 66.557 66.557 66.428 0.129 RESID 43 (V): CB 31.500 31.500 31.177 0.323 RESID 43 (V): H 6.942 6.942 7.399 -0.457 RESID 44 (N): N 119.476 119.476 118.417 1.059 RESID 44 (N): HA 4.562 4.562 4.487 0.075 RESID 44 (N): C 178.760 178.760 178.081 0.679 RESID 44 (N): CA 55.836 55.836 56.275 -0.439 RESID 44 (N): CB 37.807 37.807 38.183 -0.376 RESID 44 (N): H 7.789 7.789 8.010 -0.221 RESID 45 (V): N 124.029 124.029 117.549 6.480 RESID 45 (V): HA 3.618 3.618 3.933 -0.315 RESID 45 (V): C 177.100 177.100 177.836 -0.736 RESID 45 (V): CA 67.366 67.366 65.776 1.589 RESID 45 (V): CB 31.460 31.460 30.994 0.466 RESID 45 (V): H 9.055 9.055 7.829 1.226 RESID 46 (I): N 121.006 121.006 121.704 -0.698 RESID 46 (I): HA 3.788 3.788 3.693 0.095 RESID 46 (I): C 177.871 177.871 178.051 -0.180 RESID 46 (I): CA 65.262 65.262 65.746 -0.484 RESID 46 (I): CB 36.167 36.167 37.355 -1.188 RESID 46 (I): H 8.509 8.509 7.947 0.562 RESID 47 (T): N 116.096 116.096 116.201 -0.105 RESID 47 (T): HA 4.391 4.391 3.878 0.513 RESID 47 (T): C 176.365 176.365 176.183 0.182 RESID 47 (T): CA 66.256 66.256 67.016 -0.760 RESID 47 (T): CB 69.098 69.098 68.648 0.450 RESID 47 (T): H 8.512 8.512 7.888 0.624 RESID 48 (A): N 123.948 123.948 124.307 -0.359 RESID 48 (A): HA 4.303 4.303 4.331 -0.028 RESID 48 (A): C 181.452 181.452 179.680 1.772 RESID 48 (A): CA 55.183 55.183 55.097 0.086 RESID 48 (A): CB 19.422 19.422 18.255 1.167 RESID 48 (A): H 7.802 7.802 7.860 -0.058 RESID 49 (L): N 121.199 121.199 120.102 1.097 RESID 49 (L): HA 4.223 4.223 4.287 -0.064 RESID 49 (L): C 178.192 178.192 179.364 -1.172 RESID 49 (L): CA 58.561 58.561 58.344 0.217 RESID 49 (L): CB 42.451 42.451 40.941 1.510 RESID 49 (L): H 8.802 8.802 8.419 0.383 RESID 50 (E): N 119.782 119.782 118.309 1.473 RESID 50 (E): HA 3.490 3.490 3.648 -0.158 RESID 50 (E): C 180.303 180.303 179.358 0.945 RESID 50 (E): CA 59.851 59.851 59.031 0.820 RESID 50 (E): CB 31.108 31.108 28.814 2.294 RESID 50 (E): H 8.762 8.762 7.892 0.870 RESID 51 (E): N 116.902 116.902 118.862 -1.960 RESID 51 (E): HA 4.052 4.052 4.102 -0.050 RESID 51 (E): C 178.334 178.334 179.022 -0.688 RESID 51 (E): CA 58.618 58.618 58.812 -0.194 RESID 51 (E): CB 30.082 30.082 29.475 0.607 RESID 51 (E): H 7.953 7.953 7.844 0.109 RESID 52 (Y): N 119.999 119.999 117.263 2.736 RESID 52 (Y): HA 3.882 3.882 4.304 -0.422 RESID 52 (Y): C 177.384 177.384 178.142 -0.758 RESID 52 (Y): CA 61.600 61.600 61.158 0.442 RESID 52 (Y): CB 39.645 39.645 38.700 0.945 RESID 52 (Y): H 8.078 8.078 8.147 -0.069 RESID 53 (F): N 113.650 113.650 115.112 -1.462 RESID 53 (F): HA 4.186 4.186 4.534 -0.348 RESID 53 (F): C 174.485 174.485 175.545 -1.060 RESID 53 (F): CA 59.244 59.244 59.790 -0.546 RESID 53 (F): CB 40.040 40.040 39.782 0.258 RESID 53 (F): H 8.244 8.244 8.263 -0.019 RESID 54 (D): N 119.712 119.712 118.263 1.449 RESID 54 (D): HA 4.380 4.380 4.546 -0.166 RESID 54 (D): C 174.118 174.118 175.437 -1.319 RESID 54 (D): CA 54.863 54.863 55.497 -0.634 RESID 54 (D): CB 39.156 39.156 38.900 0.256 RESID 54 (D): H 7.596 7.596 8.222 -0.626 RESID 55 (F): N 113.804 113.804 116.346 -2.542 RESID 55 (F): HA 5.075 5.075 4.937 0.138 RESID 55 (F): C 174.384 174.384 173.339 1.045 RESID 55 (F): CA 54.436 54.436 55.464 -1.028 RESID 55 (F): CB 40.630 40.630 40.944 -0.313 RESID 55 (F): H 7.725 7.725 7.466 0.259 RESID 56 (S): N 114.319 114.319 115.986 -1.667 RESID 56 (S): HA 5.149 5.149 4.678 0.471 RESID 56 (S): C 174.100 174.100 173.645 0.455 RESID 56 (S): CA 56.800 56.800 56.373 0.427 RESID 56 (S): CB 65.011 65.011 63.752 1.259 RESID 56 (S): H 8.727 8.727 8.391 0.336 RESID 57 (V): N 128.316 128.316 126.590 1.726 RESID 57 (V): HA 4.244 4.244 4.158 0.086 RESID 57 (V): C 175.637 175.637 175.456 0.181 RESID 57 (V): CA 61.754 61.754 62.749 -0.995 RESID 57 (V): CB 32.873 32.873 33.205 -0.332 RESID 57 (V): H 10.222 10.222 8.123 2.099 RESID 58 (D): N 130.058 130.058 126.223 3.835 RESID 58 (D): HA 4.846 4.846 4.699 0.147 RESID 58 (D): C 177.205 177.205 176.423 0.782 RESID 58 (D): CA 53.476 53.476 54.122 -0.646 RESID 58 (D): CB 42.665 42.665 43.541 -0.875 RESID 58 (D): H 9.396 9.396 8.241 1.155 RESID 59 (D): N 122.564 122.564 123.748 -1.184 RESID 59 (D): HA 4.280 4.280 4.432 -0.152 RESID 59 (D): C 177.291 177.291 177.817 -0.526 RESID 59 (D): CA 57.460 57.460 56.876 0.584 RESID 59 (D): CB 40.730 40.730 41.252 -0.522 RESID 59 (D): H 8.696 8.696 8.788 -0.092 RESID 60 (D): N 115.817 115.817 119.230 -3.413 RESID 60 (D): HA 4.559 4.559 4.482 0.077 RESID 60 (D): C 176.939 176.939 177.229 -0.290 RESID 60 (D): CA 54.861 54.861 56.155 -1.294 RESID 60 (D): CB 40.415 40.415 40.839 -0.424 RESID 60 (D): H 8.460 8.460 8.134 0.326 RESID 61 (E): N 118.478 118.478 117.878 0.600 RESID 61 (E): HA 4.301 4.301 4.243 0.058 RESID 61 (E): C 175.841 175.841 176.675 -0.834 RESID 61 (E): CA 57.304 57.304 56.824 0.480 RESID 61 (E): CB 31.491 31.491 30.101 1.390 RESID 61 (E): H 7.903 7.903 7.857 0.046 RESID 62 (I): N 117.759 117.759 122.104 -4.345 RESID 62 (I): HA 4.165 4.165 3.606 0.559 RESID 62 (I): C 174.069 174.069 175.197 -1.128 RESID 62 (I): CA 59.494 59.494 61.776 -2.281 RESID 62 (I): CB 39.135 39.135 38.123 1.012 RESID 62 (I): H 7.396 7.396 7.335 0.061 RESID 63 (S): N 119.980 119.980 120.807 -0.827 RESID 63 (S): HA 4.789 4.789 4.703 0.086 RESID 63 (S): CA 56.772 56.772 55.995 0.777 RESID 63 (S): CB 66.916 66.916 65.631 1.285 RESID 63 (S): H 8.384 8.384 8.238 0.146 RESID 64 (A): HA 4.027 4.027 4.424 -0.397 RESID 64 (A): C 180.211 180.211 179.230 0.981 RESID 64 (A): CA 55.501 55.501 54.743 0.757 RESID 64 (A): CB 18.010 18.010 18.806 -0.796 RESID 65 (Q): N 116.123 116.123 115.371 0.752 RESID 65 (Q): HA 4.065 4.065 4.182 -0.117 RESID 65 (Q): C 178.564 178.564 177.399 1.165 RESID 65 (Q): CA 58.739 58.739 57.700 1.039 RESID 65 (Q): CB 28.443 28.443 27.774 0.669 RESID 65 (Q): H 7.990 7.990 7.838 0.152 RESID 66 (T): N 119.153 119.153 116.439 2.714 RESID 66 (T): HA 3.631 3.631 4.241 -0.610 RESID 66 (T): C 174.748 174.748 176.129 -1.381 RESID 66 (T): CA 66.591 66.591 65.963 0.628 RESID 66 (T): CB 68.702 68.702 68.667 0.035 RESID 66 (T): H 7.738 7.738 7.537 0.201 RESID 67 (F): N 115.088 115.088 119.004 -3.916 RESID 67 (F): HA 4.237 4.237 4.608 -0.371 RESID 67 (F): C 173.600 173.600 176.777 -3.177 RESID 67 (F): CA 57.522 57.522 58.811 -1.289 RESID 67 (F): CB 39.706 39.706 37.706 2.000 RESID 67 (F): H 7.180 7.180 7.565 -0.385 RESID 68 (E): N 122.222 122.222 118.830 3.392 RESID 68 (E): HA 4.167 4.167 4.102 0.065 RESID 68 (E): C 178.581 178.581 176.919 1.662 RESID 68 (E): CA 60.726 60.726 59.185 1.541 RESID 68 (E): CB 30.748 30.748 29.940 0.808 RESID 68 (E): H 7.421 7.421 8.166 -0.745 RESID 69 (T): N 106.383 106.383 111.370 -4.987 RESID 69 (T): HA 5.477 5.477 4.860 0.617 RESID 69 (T): C 174.775 174.775 173.804 0.971 RESID 69 (T): CA 58.798 58.798 59.844 -1.046 RESID 69 (T): CB 74.841 74.841 71.394 3.447 RESID 69 (T): H 8.534 8.534 7.298 1.236 RESID 70 (L): N 120.326 120.326 124.111 -3.785 RESID 70 (L): HA 4.143 4.143 4.204 -0.061 RESID 70 (L): C 178.174 178.174 177.889 0.285 RESID 70 (L): CA 58.266 58.266 57.289 0.977 RESID 70 (L): CB 40.870 40.870 42.257 -1.387 RESID 70 (L): H 7.991 7.991 8.907 -0.916 RESID 71 (G): N 106.588 106.588 104.974 1.614 RESID 71 (G): C 175.300 175.300 176.166 -0.866 RESID 71 (G): CA 47.337 47.337 47.414 -0.077 RESID 71 (G): H 9.019 9.019 8.279 0.740 RESID 72 (S): N 120.200 120.200 118.441 1.759 RESID 72 (S): HA 4.090 4.090 4.247 -0.157 RESID 72 (S): C 177.631 177.631 176.650 0.981 RESID 72 (S): CA 62.329 62.329 61.571 0.758 RESID 72 (S): H 8.709 8.709 7.402 1.307 RESID 73 (L): N 129.169 129.169 121.906 7.263 RESID 73 (L): HA 4.240 4.240 4.036 0.204 RESID 73 (L): C 176.439 176.439 179.057 -2.618 RESID 73 (L): CA 57.802 57.802 57.752 0.050 RESID 73 (L): CB 41.859 41.859 40.651 1.208 RESID 73 (L): H 7.800 7.800 7.495 0.305 RESID 74 (A): N 121.721 121.721 121.317 0.404 RESID 74 (A): HA 3.989 3.989 4.025 -0.036 RESID 74 (A): C 180.456 180.456 179.840 0.616 RESID 74 (A): CA 55.702 55.702 55.166 0.536 RESID 74 (A): CB 17.716 17.716 18.398 -0.683 RESID 74 (A): H 8.612 8.612 8.204 0.408 RESID 75 (L): N 122.095 122.095 119.777 2.318 RESID 75 (L): HA 4.057 4.057 3.941 0.116 RESID 75 (L): C 178.805 178.805 178.989 -0.184 RESID 75 (L): CA 57.769 57.769 57.778 -0.009 RESID 75 (L): CB 41.822 41.822 40.842 0.980 RESID 75 (L): H 8.777 8.777 7.711 1.066 RESID 76 (F): N 122.741 122.741 117.559 5.182 RESID 76 (F): HA 4.262 4.262 4.328 -0.066 RESID 76 (F): C 176.878 176.878 178.617 -1.739 RESID 76 (F): CA 61.232 61.232 62.430 -1.198 RESID 76 (F): CB 38.549 38.549 38.531 0.018 RESID 76 (F): H 7.889 7.889 8.026 -0.137 RESID 77 (V): N 119.641 119.641 115.167 4.474 RESID 77 (V): HA 2.778 2.778 3.325 -0.547 RESID 77 (V): C 176.414 176.414 177.431 -1.017 RESID 77 (V): CA 66.968 66.968 65.757 1.211 RESID 77 (V): CB 31.186 31.186 30.933 0.253 RESID 77 (V): H 7.599 7.599 8.048 -0.449 RESID 78 (E): N 118.850 118.850 121.955 -3.105 RESID 78 (E): HA 3.773 3.773 4.144 -0.371 RESID 78 (E): C 179.007 179.007 179.156 -0.149 RESID 78 (E): CA 59.540 59.540 59.127 0.413 RESID 78 (E): CB 29.778 29.778 28.629 1.149 RESID 78 (E): H 7.740 7.740 7.987 -0.247 RESID 79 (H): N 120.328 120.328 118.157 2.171 RESID 79 (H): HA 4.201 4.201 4.246 -0.045 RESID 79 (H): C 178.242 178.242 177.716 0.526 RESID 79 (H): CA 59.238 59.238 59.561 -0.323 RESID 79 (H): CB 29.938 29.938 29.800 0.138 RESID 79 (H): H 8.354 8.354 7.848 0.506 RESID 80 (K): N 121.044 121.044 117.005 4.039 RESID 80 (K): HA 3.567 3.567 4.185 -0.618 RESID 80 (K): C 179.199 179.199 178.426 0.773 RESID 80 (K): CA 56.987 56.987 57.745 -0.758 RESID 80 (K): CB 30.176 30.176 31.829 -1.653 RESID 80 (K): H 7.908 7.908 7.728 0.180 RESID 81 (L): N 118.698 118.698 117.035 1.663 RESID 81 (L): HA 4.158 4.158 4.323 -0.165 RESID 81 (L): C 178.593 178.593 178.053 0.540 RESID 81 (L): CA 56.396 56.396 55.634 0.762 RESID 81 (L): CB 42.309 42.309 41.526 0.783 RESID 81 (L): H 7.784 7.784 7.782 0.002 RESID 82 (S): N 114.826 114.826 112.386 2.440 RESID 82 (S): HA 4.358 4.358 4.582 -0.224 RESID 82 (S): C 174.810 174.810 173.792 1.018 RESID 82 (S): CA 59.567 59.567 59.281 0.286 RESID 82 (S): CB 63.859 63.859 64.498 -0.639 RESID 82 (S): H 7.738 7.738 7.817 -0.079 N HA C CA CB H RESID 3 (H): -2.920 0.393 -1.888 -1.218 0.701 -0.131 RESID 4 (L): 2.079 -0.416 -0.520 1.296 1.216 -0.633 RESID 5 (E): -1.976 0.004 -0.034 0.378 -0.358 0.763 RESID 6 (A): 0.001 0.032 0.548 0.549 0.826 -0.016 RESID 7 (V): -2.370 -0.180 -0.509 0.512 -0.276 0.366 RESID 8 (R): 2.493 -0.383 -0.719 1.394 1.222 0.482 RESID 9 (N): -0.715 -0.213 0.791 0.296 -0.620 0.163 RESID 10 (I): 3.303 0.441 0.032 0.136 0.878 0.616 RESID 11 (L): 0.759 -0.230 -0.439 0.954 0.714 0.141 RESID 12 (G): -2.374 ----- -0.190 0.829 ----- 0.354 RESID 13 (D): 0.748 -0.083 1.180 0.787 -0.341 0.240 RESID 14 (V): 1.086 -0.188 0.079 0.586 -0.096 0.630 RESID 15 (L): -0.907 -0.087 -1.138 -0.353 -0.251 0.104 RESID 16 (N): -0.130 -0.008 0.836 0.047 -0.560 -0.424 RESID 17 (L): -5.806 -0.258 0.419 0.042 0.728 0.317 RESID 18 (G): 1.994 ----- ----- -0.625 ----- 0.894 RESID 19 (E): ----- -0.071 0.095 0.780 -0.811 ----- RESID 20 (R): -1.451 0.058 1.104 -0.558 -0.251 0.029 RESID 21 (K): 6.802 -0.417 -0.316 1.097 0.888 -0.508 RESID 22 (H): -2.832 -0.068 0.063 -0.685 -0.390 -0.885 RESID 23 (T): -5.136 0.064 -0.737 -2.391 0.305 -0.584 RESID 24 (L): 2.074 -0.092 0.779 -0.007 0.682 -0.316 RESID 25 (T): 3.476 0.131 -0.069 -0.744 0.979 1.712 RESID 26 (A): 0.567 -0.316 ----- 0.742 0.162 0.541 RESID 27 (S): ----- 0.131 -0.362 -1.458 0.401 ----- RESID 28 (S): 3.002 -0.072 -0.569 1.547 -0.532 0.398 RESID 29 (V): 0.338 0.138 0.729 -0.715 -0.029 -0.050 RESID 30 (L): 1.795 0.173 -0.901 -0.798 -1.954 -0.289 RESID 31 (L): 2.458 0.105 -0.226 0.727 0.731 -0.241 RESID 32 (G): 1.268 ----- -0.744 0.068 ----- 0.452 RESID 33 (N): -2.182 0.215 -1.787 -0.727 2.277 -0.011 RESID 34 (I): -2.058 0.154 ----- -0.194 1.918 -0.123 RESID 35 (P): ----- -0.289 1.315 1.125 -0.103 ----- RESID 36 (E): -0.298 -0.452 0.925 3.682 0.157 1.028 RESID 37 (L): -2.853 -0.030 -2.383 -1.442 0.709 0.327 RESID 38 (D): 1.991 -0.002 -1.206 -1.089 -2.638 -0.211 RESID 39 (S): -3.490 -0.048 -1.083 -0.479 2.526 0.105 RESID 40 (M): 3.825 0.101 -0.278 0.411 0.642 -0.476 RESID 41 (A): 3.026 0.038 0.408 0.408 1.736 0.316 RESID 42 (V): 2.363 -0.396 -0.100 1.619 0.073 0.465 RESID 43 (V): -2.905 0.039 0.365 0.129 0.323 -0.457 RESID 44 (N): 1.059 0.075 0.679 -0.439 -0.376 -0.221 RESID 45 (V): 6.480 -0.315 -0.736 1.589 0.466 1.226 RESID 46 (I): -0.698 0.095 -0.180 -0.484 -1.188 0.562 RESID 47 (T): -0.105 0.513 0.182 -0.760 0.450 0.624 RESID 48 (A): -0.359 -0.028 1.772 0.086 1.167 -0.058 RESID 49 (L): 1.097 -0.064 -1.172 0.217 1.510 0.383 RESID 50 (E): 1.473 -0.158 0.945 0.820 2.294 0.870 RESID 51 (E): -1.960 -0.050 -0.688 -0.194 0.607 0.109 RESID 52 (Y): 2.736 -0.422 -0.758 0.442 0.945 -0.069 RESID 53 (F): -1.462 -0.348 -1.060 -0.546 0.258 -0.019 RESID 54 (D): 1.449 -0.166 -1.319 -0.634 0.256 -0.626 RESID 55 (F): -2.542 0.138 1.045 -1.028 -0.313 0.259 RESID 56 (S): -1.667 0.471 0.455 0.427 1.259 0.336 RESID 57 (V): 1.726 0.086 0.181 -0.995 -0.332 2.099 RESID 58 (D): 3.835 0.147 0.782 -0.646 -0.875 1.155 RESID 59 (D): -1.184 -0.152 -0.526 0.584 -0.522 -0.092 RESID 60 (D): -3.413 0.077 -0.290 -1.294 -0.424 0.326 RESID 61 (E): 0.600 0.058 -0.834 0.480 1.390 0.046 RESID 62 (I): -4.345 0.559 -1.128 -2.281 1.012 0.061 RESID 63 (S): -0.827 0.086 ----- 0.777 1.285 0.146 RESID 64 (A): ----- -0.397 0.981 0.757 -0.796 ----- RESID 65 (Q): 0.752 -0.117 1.165 1.039 0.669 0.152 RESID 66 (T): 2.714 -0.610 -1.381 0.628 0.035 0.201 RESID 67 (F): -3.916 -0.371 -3.177 -1.289 2.000 -0.385 RESID 68 (E): 3.392 0.065 1.662 1.541 0.808 -0.745 RESID 69 (T): -4.987 0.617 0.971 -1.046 3.447 1.236 RESID 70 (L): -3.785 -0.061 0.285 0.977 -1.387 -0.916 RESID 71 (G): 1.614 ----- -0.866 -0.077 ----- 0.740 RESID 72 (S): 1.759 -0.157 0.981 0.758 ----- 1.307 RESID 73 (L): 7.263 0.204 -2.618 0.050 1.208 0.305 RESID 74 (A): 0.404 -0.036 0.616 0.536 -0.683 0.408 RESID 75 (L): 2.318 0.116 -0.184 -0.009 0.980 1.066 RESID 76 (F): 5.182 -0.066 -1.739 -1.198 0.018 -0.137 RESID 77 (V): 4.474 -0.547 -1.017 1.211 0.253 -0.449 RESID 78 (E): -3.105 -0.371 -0.149 0.413 1.149 -0.247 RESID 79 (H): 2.171 -0.045 0.526 -0.323 0.138 0.506 RESID 80 (K): 4.039 -0.618 0.773 -0.758 -1.653 0.180 RESID 81 (L): 1.663 -0.165 0.540 0.762 0.783 0.002 RESID 82 (S): 2.440 -0.224 1.018 0.286 -0.639 -0.079 DATA CS_STAT_INFO N RMS: 2.852 ppm Count: 77 Average Difference: -0.426 +/- 2.838 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 85 Average Difference: 0.036 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.999 ppm Count: 77 Average Difference: 0.146 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 0.973 ppm Count: 81 Average Difference: -0.099 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 1.084 ppm Count: 76 Average Difference: -0.343 +/- 1.035 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 77 Average Difference: -0.192 +/- 0.575 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.730 121.730 127.089 -5.359 RESID 2 (Q): HA 3.962 3.962 4.092 -0.130 RESID 2 (Q): C 177.291 177.291 177.803 -0.512 RESID 2 (Q): CA 58.391 58.391 58.679 -0.288 RESID 2 (Q): CB 28.710 28.710 28.595 0.115 RESID 2 (Q): H 8.511 8.511 9.113 -0.602 RESID 3 (H): N 116.878 116.878 119.566 -2.688 RESID 3 (H): HA 5.103 5.103 4.659 0.444 RESID 3 (H): C 175.501 175.501 177.205 -1.704 RESID 3 (H): CA 56.347 56.347 55.754 0.593 RESID 3 (H): CB 30.627 30.627 29.275 1.352 RESID 3 (H): H 8.216 8.216 8.304 -0.088 RESID 4 (L): N 121.540 121.540 120.101 1.439 RESID 4 (L): HA 3.693 3.693 4.134 -0.441 RESID 4 (L): C 177.649 177.649 178.341 -0.692 RESID 4 (L): CA 59.703 59.703 58.210 1.493 RESID 4 (L): CB 42.335 42.335 41.536 0.798 RESID 4 (L): H 7.447 7.447 7.797 -0.350 RESID 5 (E): N 118.441 118.441 120.309 -1.868 RESID 5 (E): HA 3.891 3.891 3.936 -0.045 RESID 5 (E): C 178.162 178.162 178.345 -0.183 RESID 5 (E): CA 59.622 59.622 59.371 0.251 RESID 5 (E): CB 29.077 29.077 29.109 -0.032 RESID 5 (E): H 8.561 8.561 7.808 0.753 RESID 6 (A): N 122.005 122.005 121.510 0.495 RESID 6 (A): HA 4.132 4.132 4.120 0.012 RESID 6 (A): C 180.421 180.421 180.054 0.367 RESID 6 (A): CA 55.279 55.279 54.856 0.423 RESID 6 (A): CB 18.766 18.766 17.939 0.827 RESID 6 (A): H 8.205 8.205 7.660 0.545 RESID 7 (V): N 116.985 116.985 119.402 -2.417 RESID 7 (V): HA 3.509 3.509 3.819 -0.310 RESID 7 (V): C 177.034 177.034 177.990 -0.956 RESID 7 (V): CA 67.363 67.363 66.791 0.572 RESID 7 (V): CB 31.439 31.439 31.154 0.285 RESID 7 (V): H 8.392 8.392 8.137 0.255 RESID 8 (R): N 121.674 121.674 119.230 2.444 RESID 8 (R): HA 3.664 3.664 4.018 -0.354 RESID 8 (R): C 177.810 177.810 178.340 -0.530 RESID 8 (R): CA 60.525 60.525 59.358 1.167 RESID 8 (R): CB 30.666 30.666 29.402 1.264 RESID 8 (R): H 8.784 8.784 8.356 0.428 RESID 9 (N): N 118.102 118.102 118.879 -0.777 RESID 9 (N): HA 4.284 4.284 4.509 -0.225 RESID 9 (N): C 177.890 177.890 177.296 0.594 RESID 9 (N): CA 56.254 56.254 56.061 0.193 RESID 9 (N): CB 37.588 37.588 38.169 -0.581 RESID 9 (N): H 8.144 8.144 7.953 0.191 RESID 10 (I): N 123.614 123.614 120.254 3.360 RESID 10 (I): HA 3.792 3.792 3.399 0.393 RESID 10 (I): C 177.810 177.810 177.754 0.056 RESID 10 (I): CA 65.258 65.258 65.111 0.147 RESID 10 (I): CB 38.734 38.734 37.870 0.864 RESID 10 (I): H 8.137 8.137 7.607 0.530 RESID 11 (L): N 119.797 119.797 119.918 -0.121 RESID 11 (L): HA 3.786 3.786 3.972 -0.186 RESID 11 (L): C 179.039 179.039 179.460 -0.421 RESID 11 (L): CA 58.710 58.710 58.103 0.607 RESID 11 (L): CB 42.076 42.076 41.403 0.673 RESID 11 (L): H 8.637 8.637 8.420 0.217 RESID 12 (G): N 103.682 103.682 105.160 -1.478 RESID 12 (G): C 175.242 175.242 175.643 -0.401 RESID 12 (G): CA 47.718 47.718 46.501 1.217 RESID 12 (G): H 8.513 8.513 8.353 0.160 RESID 13 (D): N 122.235 122.235 121.862 0.373 RESID 13 (D): HA 4.585 4.585 4.500 0.085 RESID 13 (D): C 179.013 179.013 177.881 1.132 RESID 13 (D): CA 56.916 56.916 56.518 0.398 RESID 13 (D): CB 41.046 41.046 41.145 -0.099 RESID 13 (D): H 7.968 7.968 7.694 0.274 RESID 14 (V): N 120.841 120.841 119.591 1.250 RESID 14 (V): HA 3.677 3.677 3.846 -0.169 RESID 14 (V): C 177.797 177.797 177.723 0.074 RESID 14 (V): CA 66.004 66.004 65.847 0.157 RESID 14 (V): CB 32.232 32.232 32.179 0.052 RESID 14 (V): H 8.765 8.765 8.005 0.760 RESID 15 (L): N 114.630 114.630 115.339 -0.709 RESID 15 (L): HA 4.281 4.281 4.294 -0.013 RESID 15 (L): C 175.483 175.483 176.091 -0.608 RESID 15 (L): CA 54.170 54.170 54.700 -0.530 RESID 15 (L): CB 40.694 40.694 42.043 -1.349 RESID 15 (L): H 7.942 7.942 7.852 0.090 RESID 16 (N): N 116.887 116.887 116.387 0.500 RESID 16 (N): HA 4.534 4.534 4.547 -0.013 RESID 16 (N): C 175.668 175.668 174.809 0.859 RESID 16 (N): CA 53.920 53.920 53.900 0.020 RESID 16 (N): CB 36.858 36.858 37.387 -0.529 RESID 16 (N): H 7.561 7.561 8.181 -0.620 RESID 17 (L): N 114.676 114.676 119.232 -4.556 RESID 17 (L): HA 4.070 4.070 4.322 -0.252 RESID 17 (L): C 178.415 178.415 177.776 0.639 RESID 17 (L): CA 55.744 55.744 55.475 0.269 RESID 17 (L): CB 43.276 43.276 42.590 0.686 RESID 17 (L): H 8.233 8.233 8.003 0.230 RESID 18 (G): N 109.665 109.665 107.511 2.154 RESID 18 (G): CA 46.305 46.305 46.724 -0.419 RESID 18 (G): H 8.678 8.678 7.767 0.911 RESID 19 (E): HA 4.128 4.128 4.327 -0.199 RESID 19 (E): C 178.328 178.328 177.839 0.489 RESID 19 (E): CA 58.264 58.264 57.216 1.048 RESID 19 (E): CB 29.080 29.080 29.490 -0.410 RESID 20 (R): N 118.936 118.936 121.935 -2.999 RESID 20 (R): HA 4.175 4.175 4.082 0.093 RESID 20 (R): C 178.912 178.912 177.435 1.477 RESID 20 (R): CA 58.237 58.237 58.752 -0.515 RESID 20 (R): CB 30.056 30.056 30.033 0.023 RESID 20 (R): H 7.979 7.979 7.819 0.161 RESID 21 (K): N 119.087 119.087 115.246 3.841 RESID 21 (K): HA 3.748 3.748 4.127 -0.379 RESID 21 (K): C 176.559 176.559 178.431 -1.872 RESID 21 (K): CA 59.098 59.098 58.864 0.234 RESID 21 (K): CB 31.981 31.981 31.705 0.276 RESID 21 (K): H 7.719 7.719 8.209 -0.490 RESID 22 (H): N 115.571 115.571 117.076 -1.505 RESID 22 (H): HA 4.428 4.428 4.628 -0.200 RESID 22 (H): C 176.288 176.288 175.283 1.005 RESID 22 (H): CA 57.784 57.784 57.597 0.187 RESID 22 (H): CB 30.470 30.470 30.876 -0.406 RESID 22 (H): H 7.124 7.124 7.708 -0.584 RESID 23 (T): N 107.890 107.890 112.891 -5.001 RESID 23 (T): HA 4.355 4.355 4.272 0.083 RESID 23 (T): C 174.650 174.650 174.716 -0.066 RESID 23 (T): CA 61.627 61.627 61.917 -0.290 RESID 23 (T): CB 69.475 69.475 68.603 0.872 RESID 23 (T): H 7.441 7.441 7.504 -0.063 RESID 24 (L): N 121.435 121.435 119.906 1.529 RESID 24 (L): HA 4.623 4.623 4.886 -0.263 RESID 24 (L): C 176.537 176.537 175.329 1.208 RESID 24 (L): CA 54.590 54.590 53.582 1.008 RESID 24 (L): CB 43.117 43.117 43.151 -0.034 RESID 24 (L): H 7.059 7.059 7.222 -0.163 RESID 25 (T): N 116.104 116.104 113.277 2.827 RESID 25 (T): HA 4.605 4.605 4.660 -0.055 RESID 25 (T): C 175.526 175.526 175.014 0.512 RESID 25 (T): CA 59.878 59.878 59.085 0.793 RESID 25 (T): CB 71.752 71.752 71.798 -0.046 RESID 25 (T): H 9.432 9.432 8.004 1.428 RESID 26 (A): N 122.234 122.234 120.639 1.595 RESID 26 (A): HA 3.809 3.809 4.229 -0.420 RESID 26 (A): CA 55.593 55.593 54.908 0.684 RESID 26 (A): CB 18.654 18.654 18.439 0.215 RESID 26 (A): H 9.142 9.142 8.572 0.570 RESID 27 (S): HA 4.448 4.448 4.432 0.016 RESID 27 (S): C 174.637 174.637 174.247 0.390 RESID 27 (S): CA 58.348 58.348 58.400 -0.052 RESID 27 (S): CB 63.704 63.704 63.320 0.384 RESID 28 (S): N 122.032 122.032 117.896 4.136 RESID 28 (S): HA 4.269 4.269 4.476 -0.207 RESID 28 (S): C 172.904 172.904 174.241 -1.337 RESID 28 (S): CA 60.846 60.846 57.634 3.212 RESID 28 (S): CB 63.063 63.063 63.551 -0.488 RESID 28 (S): H 8.157 8.157 7.441 0.716 RESID 29 (V): N 127.079 127.079 125.593 1.486 RESID 29 (V): HA 4.342 4.342 4.042 0.300 RESID 29 (V): C 176.612 176.612 175.730 0.882 RESID 29 (V): CA 62.448 62.448 62.811 -0.363 RESID 29 (V): CB 32.225 32.225 32.554 -0.329 RESID 29 (V): H 8.505 8.505 8.511 -0.006 RESID 30 (L): N 126.014 126.014 125.542 0.472 RESID 30 (L): HA 4.795 4.795 4.628 0.167 RESID 30 (L): C 176.569 176.569 176.930 -0.361 RESID 30 (L): CA 54.532 54.532 55.995 -1.463 RESID 30 (L): CB 41.004 41.004 42.826 -1.822 RESID 30 (L): H 7.954 7.954 8.529 -0.575 RESID 31 (L): N 122.601 122.601 120.411 2.190 RESID 31 (L): HA 4.086 4.086 3.892 0.194 RESID 31 (L): C 177.683 177.683 177.636 0.047 RESID 31 (L): CA 57.374 57.374 56.764 0.610 RESID 31 (L): CB 41.819 41.819 42.077 -0.258 RESID 31 (L): H 7.777 7.777 7.696 0.081 RESID 32 (G): N 114.941 114.941 114.509 0.432 RESID 32 (G): C 173.612 173.612 174.357 -0.745 RESID 32 (G): CA 45.558 45.558 45.925 -0.367 RESID 32 (G): H 9.121 9.121 8.889 0.232 RESID 33 (N): N 117.901 117.901 119.764 -1.863 RESID 33 (N): HA 4.930 4.930 4.807 0.123 RESID 33 (N): C 174.458 174.458 176.329 -1.871 RESID 33 (N): CA 53.819 53.819 54.040 -0.221 RESID 33 (N): CB 41.547 41.547 39.881 1.666 RESID 33 (N): H 7.789 7.789 7.723 0.066 RESID 34 (I): N 120.163 120.163 122.571 -2.408 RESID 34 (I): HA 4.537 4.537 4.366 0.171 RESID 34 (I): CA 58.001 58.001 58.161 -0.160 RESID 34 (I): CB 38.093 38.093 36.539 1.554 RESID 34 (I): H 7.703 7.703 8.116 -0.413 RESID 35 (P): HA 4.173 4.173 4.394 -0.221 RESID 35 (P): C 177.969 177.969 176.782 1.187 RESID 35 (P): CA 65.276 65.276 64.254 1.022 RESID 35 (P): CB 31.934 31.934 31.994 -0.060 RESID 36 (E): N 116.701 116.701 116.730 -0.029 RESID 36 (E): HA 3.972 3.972 4.360 -0.388 RESID 36 (E): C 176.612 176.612 175.981 0.631 RESID 36 (E): CA 59.347 59.347 56.056 3.291 RESID 36 (E): CB 29.832 29.832 29.785 0.047 RESID 36 (E): H 9.581 9.581 8.560 1.021 RESID 37 (L): N 121.189 121.189 123.530 -2.341 RESID 37 (L): HA 4.312 4.312 4.346 -0.034 RESID 37 (L): C 173.353 173.353 175.716 -2.363 RESID 37 (L): CA 53.278 53.278 54.979 -1.701 RESID 37 (L): CB 40.999 40.999 40.471 0.527 RESID 37 (L): H 7.560 7.560 7.399 0.161 RESID 38 (D): N 126.468 126.468 124.870 1.598 RESID 38 (D): HA 4.715 4.715 4.791 -0.076 RESID 38 (D): C 175.828 175.828 177.075 -1.247 RESID 38 (D): CA 51.920 51.920 53.075 -1.155 RESID 38 (D): CB 41.556 41.556 44.108 -2.552 RESID 38 (D): H 7.527 7.527 7.750 -0.223 RESID 39 (S): N 113.128 113.128 116.120 -2.992 RESID 39 (S): HA 4.019 4.019 4.164 -0.145 RESID 39 (S): C 175.854 175.854 176.764 -0.910 RESID 39 (S): CA 61.276 61.276 62.043 -0.767 RESID 39 (S): CB 65.520 65.520 63.006 2.514 RESID 39 (S): H 8.623 8.623 8.604 0.019 RESID 40 (M): N 121.706 121.706 119.423 2.283 RESID 40 (M): HA 4.303 4.303 4.293 0.010 RESID 40 (M): C 177.755 177.755 178.074 -0.319 RESID 40 (M): CA 57.714 57.714 57.171 0.543 RESID 40 (M): CB 32.386 32.386 31.351 1.035 RESID 40 (M): H 7.802 7.802 8.485 -0.683 RESID 41 (A): N 124.277 124.277 122.951 1.326 RESID 41 (A): HA 4.171 4.171 4.066 0.105 RESID 41 (A): C 179.893 179.893 179.614 0.279 RESID 41 (A): CA 55.101 55.101 55.015 0.086 RESID 41 (A): CB 19.656 19.656 17.593 2.063 RESID 41 (A): H 8.295 8.295 8.044 0.251 RESID 42 (V): N 118.186 118.186 115.462 2.724 RESID 42 (V): HA 2.993 2.993 3.330 -0.337 RESID 42 (V): C 177.327 177.327 177.415 -0.088 RESID 42 (V): CA 67.312 67.312 65.792 1.520 RESID 42 (V): CB 31.192 31.192 31.324 -0.132 RESID 42 (V): H 8.019 8.019 7.525 0.494 RESID 43 (V): N 118.361 118.361 120.907 -2.546 RESID 43 (V): HA 3.564 3.564 3.425 0.139 RESID 43 (V): C 178.520 178.520 178.136 0.384 RESID 43 (V): CA 66.557 66.557 66.444 0.113 RESID 43 (V): CB 31.500 31.500 31.126 0.374 RESID 43 (V): H 6.942 6.942 7.407 -0.465 RESID 44 (N): N 119.476 119.476 118.604 0.872 RESID 44 (N): HA 4.562 4.562 4.457 0.105 RESID 44 (N): C 178.760 178.760 178.068 0.692 RESID 44 (N): CA 55.836 55.836 56.726 -0.890 RESID 44 (N): CB 37.807 37.807 38.627 -0.820 RESID 44 (N): H 7.789 7.789 7.996 -0.207 RESID 45 (V): N 124.029 124.029 115.984 8.045 RESID 45 (V): HA 3.618 3.618 3.987 -0.369 RESID 45 (V): C 177.100 177.100 178.058 -0.958 RESID 45 (V): CA 67.366 67.366 65.639 1.727 RESID 45 (V): CB 31.460 31.460 31.565 -0.105 RESID 45 (V): H 9.055 9.055 7.697 1.358 RESID 46 (I): N 121.006 121.006 122.713 -1.707 RESID 46 (I): HA 3.788 3.788 3.845 -0.057 RESID 46 (I): C 177.871 177.871 177.997 -0.126 RESID 46 (I): CA 65.262 65.262 65.875 -0.613 RESID 46 (I): CB 36.167 36.167 37.599 -1.431 RESID 46 (I): H 8.509 8.509 7.969 0.540 RESID 47 (T): N 116.096 116.096 116.610 -0.514 RESID 47 (T): HA 4.391 4.391 4.177 0.214 RESID 47 (T): C 176.365 176.365 176.789 -0.424 RESID 47 (T): CA 66.256 66.256 66.651 -0.396 RESID 47 (T): CB 69.098 69.098 68.792 0.306 RESID 47 (T): H 8.512 8.512 7.805 0.707 RESID 48 (A): N 123.948 123.948 124.375 -0.427 RESID 48 (A): HA 4.303 4.303 4.185 0.118 RESID 48 (A): C 181.452 181.452 179.610 1.842 RESID 48 (A): CA 55.183 55.183 55.413 -0.230 RESID 48 (A): CB 19.422 19.422 18.321 1.101 RESID 48 (A): H 7.802 7.802 8.136 -0.334 RESID 49 (L): N 121.199 121.199 119.111 2.088 RESID 49 (L): HA 4.223 4.223 4.175 0.048 RESID 49 (L): C 178.192 178.192 179.499 -1.307 RESID 49 (L): CA 58.561 58.561 58.425 0.136 RESID 49 (L): CB 42.451 42.451 41.103 1.348 RESID 49 (L): H 8.802 8.802 8.218 0.584 RESID 50 (E): N 119.782 119.782 118.838 0.944 RESID 50 (E): HA 3.490 3.490 4.119 -0.629 RESID 50 (E): C 180.303 180.303 179.309 0.994 RESID 50 (E): CA 59.851 59.851 59.803 0.048 RESID 50 (E): CB 31.108 31.108 29.521 1.587 RESID 50 (E): H 8.762 8.762 8.206 0.556 RESID 51 (E): N 116.902 116.902 119.562 -2.660 RESID 51 (E): HA 4.052 4.052 4.036 0.016 RESID 51 (E): C 178.334 178.334 179.096 -0.762 RESID 51 (E): CA 58.618 58.618 58.627 -0.009 RESID 51 (E): CB 30.082 30.082 29.326 0.756 RESID 51 (E): H 7.953 7.953 7.927 0.026 RESID 52 (Y): N 119.999 119.999 117.880 2.119 RESID 52 (Y): HA 3.882 3.882 4.217 -0.335 RESID 52 (Y): C 177.384 177.384 177.963 -0.579 RESID 52 (Y): CA 61.600 61.600 60.999 0.601 RESID 52 (Y): CB 39.645 39.645 38.517 1.128 RESID 52 (Y): H 8.078 8.078 7.994 0.084 RESID 53 (F): N 113.650 113.650 115.432 -1.782 RESID 53 (F): HA 4.186 4.186 4.246 -0.060 RESID 53 (F): C 174.485 174.485 175.172 -0.687 RESID 53 (F): CA 59.244 59.244 59.300 -0.056 RESID 53 (F): CB 40.040 40.040 38.738 1.302 RESID 53 (F): H 8.244 8.244 7.742 0.502 RESID 54 (D): N 119.712 119.712 116.338 3.374 RESID 54 (D): HA 4.380 4.380 4.341 0.039 RESID 54 (D): C 174.118 174.118 175.302 -1.184 RESID 54 (D): CA 54.863 54.863 55.445 -0.582 RESID 54 (D): CB 39.156 39.156 39.023 0.133 RESID 54 (D): H 7.596 7.596 7.698 -0.102 RESID 55 (F): N 113.804 113.804 117.073 -3.269 RESID 55 (F): HA 5.075 5.075 5.022 0.053 RESID 55 (F): C 174.384 174.384 174.280 0.104 RESID 55 (F): CA 54.436 54.436 55.268 -0.832 RESID 55 (F): CB 40.630 40.630 40.223 0.407 RESID 55 (F): H 7.725 7.725 7.697 0.028 RESID 56 (S): N 114.319 114.319 116.146 -1.827 RESID 56 (S): HA 5.149 5.149 5.025 0.124 RESID 56 (S): C 174.100 174.100 173.189 0.911 RESID 56 (S): CA 56.800 56.800 57.010 -0.209 RESID 56 (S): CB 65.011 65.011 64.235 0.776 RESID 56 (S): H 8.727 8.727 8.466 0.261 RESID 57 (V): N 128.316 128.316 129.348 -1.032 RESID 57 (V): HA 4.244 4.244 3.943 0.301 RESID 57 (V): C 175.637 175.637 175.770 -0.133 RESID 57 (V): CA 61.754 61.754 62.738 -0.984 RESID 57 (V): CB 32.873 32.873 31.907 0.966 RESID 57 (V): H 10.222 10.222 8.610 1.612 RESID 58 (D): N 130.058 130.058 127.126 2.932 RESID 58 (D): HA 4.846 4.846 4.527 0.319 RESID 58 (D): C 177.205 177.205 177.172 0.033 RESID 58 (D): CA 53.476 53.476 54.637 -1.161 RESID 58 (D): CB 42.665 42.665 42.953 -0.287 RESID 58 (D): H 9.396 9.396 7.972 1.424 RESID 59 (D): N 122.564 122.564 124.691 -2.127 RESID 59 (D): HA 4.280 4.280 4.346 -0.066 RESID 59 (D): C 177.291 177.291 178.075 -0.784 RESID 59 (D): CA 57.460 57.460 57.223 0.237 RESID 59 (D): CB 40.730 40.730 41.052 -0.322 RESID 59 (D): H 8.696 8.696 8.784 -0.088 RESID 60 (D): N 115.817 115.817 118.877 -3.060 RESID 60 (D): HA 4.559 4.559 4.505 0.054 RESID 60 (D): C 176.939 176.939 177.483 -0.544 RESID 60 (D): CA 54.861 54.861 56.342 -1.481 RESID 60 (D): CB 40.415 40.415 41.133 -0.718 RESID 60 (D): H 8.460 8.460 8.147 0.313 RESID 61 (E): N 118.478 118.478 116.341 2.137 RESID 61 (E): HA 4.301 4.301 4.478 -0.177 RESID 61 (E): C 175.841 175.841 176.830 -0.989 RESID 61 (E): CA 57.304 57.304 56.044 1.260 RESID 61 (E): CB 31.491 31.491 30.280 1.211 RESID 61 (E): H 7.903 7.903 7.819 0.084 RESID 62 (I): N 117.759 117.759 123.073 -5.314 RESID 62 (I): HA 4.165 4.165 3.958 0.207 RESID 62 (I): C 174.069 174.069 174.946 -0.877 RESID 62 (I): CA 59.494 59.494 61.633 -2.139 RESID 62 (I): CB 39.135 39.135 37.123 2.012 RESID 62 (I): H 7.396 7.396 7.365 0.031 RESID 63 (S): N 119.980 119.980 121.608 -1.628 RESID 63 (S): HA 4.789 4.789 4.764 0.025 RESID 63 (S): CA 56.772 56.772 56.366 0.406 RESID 63 (S): CB 66.916 66.916 66.188 0.728 RESID 63 (S): H 8.384 8.384 8.188 0.196 RESID 64 (A): HA 4.027 4.027 4.321 -0.294 RESID 64 (A): C 180.211 180.211 179.642 0.569 RESID 64 (A): CA 55.501 55.501 54.582 0.919 RESID 64 (A): CB 18.010 18.010 18.755 -0.745 RESID 65 (Q): N 116.123 116.123 115.853 0.270 RESID 65 (Q): HA 4.065 4.065 4.119 -0.054 RESID 65 (Q): C 178.564 178.564 177.245 1.319 RESID 65 (Q): CA 58.739 58.739 57.533 1.206 RESID 65 (Q): CB 28.443 28.443 27.999 0.444 RESID 65 (Q): H 7.990 7.990 7.774 0.216 RESID 66 (T): N 119.153 119.153 114.482 4.671 RESID 66 (T): HA 3.631 3.631 3.717 -0.086 RESID 66 (T): C 174.748 174.748 174.650 0.098 RESID 66 (T): CA 66.591 66.591 65.385 1.206 RESID 66 (T): CB 68.702 68.702 68.315 0.387 RESID 66 (T): H 7.738 7.738 7.280 0.458 RESID 67 (F): N 115.088 115.088 117.508 -2.420 RESID 67 (F): HA 4.237 4.237 4.671 -0.434 RESID 67 (F): C 173.600 173.600 176.458 -2.858 RESID 67 (F): CA 57.522 57.522 57.166 0.355 RESID 67 (F): CB 39.706 39.706 39.373 0.333 RESID 67 (F): H 7.180 7.180 7.397 -0.217 RESID 68 (E): N 122.222 122.222 120.556 1.666 RESID 68 (E): HA 4.167 4.167 4.101 0.066 RESID 68 (E): C 178.581 178.581 176.620 1.961 RESID 68 (E): CA 60.726 60.726 59.475 1.251 RESID 68 (E): CB 30.748 30.748 29.803 0.945 RESID 68 (E): H 7.421 7.421 7.784 -0.363 RESID 69 (T): N 106.383 106.383 110.815 -4.432 RESID 69 (T): HA 5.477 5.477 4.649 0.828 RESID 69 (T): C 174.775 174.775 173.710 1.065 RESID 69 (T): CA 58.798 58.798 59.473 -0.675 RESID 69 (T): CB 74.841 74.841 71.213 3.628 RESID 69 (T): H 8.534 8.534 7.248 1.286 RESID 70 (L): N 120.326 120.326 123.338 -3.012 RESID 70 (L): HA 4.143 4.143 4.161 -0.018 RESID 70 (L): C 178.174 178.174 177.637 0.537 RESID 70 (L): CA 58.266 58.266 56.911 1.355 RESID 70 (L): CB 40.870 40.870 42.344 -1.474 RESID 70 (L): H 7.991 7.991 8.209 -0.218 RESID 71 (G): N 106.588 106.588 104.937 1.651 RESID 71 (G): C 175.300 175.300 176.141 -0.841 RESID 71 (G): CA 47.337 47.337 47.422 -0.085 RESID 71 (G): H 9.019 9.019 8.018 1.001 RESID 72 (S): N 120.200 120.200 118.138 2.062 RESID 72 (S): HA 4.090 4.090 4.246 -0.156 RESID 72 (S): C 177.631 177.631 176.221 1.410 RESID 72 (S): CA 62.329 62.329 61.851 0.478 RESID 72 (S): H 8.709 8.709 7.350 1.359 RESID 73 (L): N 129.169 129.169 121.960 7.209 RESID 73 (L): HA 4.240 4.240 3.875 0.365 RESID 73 (L): C 176.439 176.439 179.123 -2.684 RESID 73 (L): CA 57.802 57.802 56.903 0.899 RESID 73 (L): CB 41.859 41.859 40.038 1.821 RESID 73 (L): H 7.800 7.800 7.355 0.445 RESID 74 (A): N 121.721 121.721 122.151 -0.430 RESID 74 (A): HA 3.989 3.989 3.966 0.023 RESID 74 (A): C 180.456 180.456 179.541 0.915 RESID 74 (A): CA 55.702 55.702 55.316 0.386 RESID 74 (A): CB 17.716 17.716 18.328 -0.612 RESID 74 (A): H 8.612 8.612 8.295 0.317 RESID 75 (L): N 122.095 122.095 119.555 2.540 RESID 75 (L): HA 4.057 4.057 3.903 0.154 RESID 75 (L): C 178.805 178.805 179.008 -0.203 RESID 75 (L): CA 57.769 57.769 57.708 0.061 RESID 75 (L): CB 41.822 41.822 40.575 1.246 RESID 75 (L): H 8.777 8.777 7.716 1.061 RESID 76 (F): N 122.741 122.741 117.771 4.970 RESID 76 (F): HA 4.262 4.262 3.889 0.373 RESID 76 (F): C 176.878 176.878 178.450 -1.572 RESID 76 (F): CA 61.232 61.232 62.348 -1.116 RESID 76 (F): CB 38.549 38.549 38.612 -0.063 RESID 76 (F): H 7.889 7.889 8.111 -0.222 RESID 77 (V): N 119.641 119.641 115.164 4.477 RESID 77 (V): HA 2.778 2.778 3.569 -0.791 RESID 77 (V): C 176.414 176.414 177.709 -1.295 RESID 77 (V): CA 66.968 66.968 66.297 0.671 RESID 77 (V): CB 31.186 31.186 31.259 -0.073 RESID 77 (V): H 7.599 7.599 8.358 -0.759 RESID 78 (E): N 118.850 118.850 121.651 -2.801 RESID 78 (E): HA 3.773 3.773 4.117 -0.344 RESID 78 (E): C 179.007 179.007 179.392 -0.385 RESID 78 (E): CA 59.540 59.540 59.602 -0.062 RESID 78 (E): CB 29.778 29.778 29.055 0.723 RESID 78 (E): H 7.740 7.740 8.046 -0.306 RESID 79 (H): N 120.328 120.328 117.313 3.015 RESID 79 (H): HA 4.201 4.201 4.372 -0.171 RESID 79 (H): C 178.242 178.242 177.702 0.540 RESID 79 (H): CA 59.238 59.238 58.451 0.787 RESID 79 (H): CB 29.938 29.938 29.797 0.141 RESID 79 (H): H 8.354 8.354 7.844 0.510 RESID 80 (K): N 121.044 121.044 119.913 1.131 RESID 80 (K): HA 3.567 3.567 4.173 -0.606 RESID 80 (K): C 179.199 179.199 178.420 0.779 RESID 80 (K): CA 56.987 56.987 58.280 -1.293 RESID 80 (K): CB 30.176 30.176 31.997 -1.821 RESID 80 (K): H 7.908 7.908 7.740 0.168 RESID 81 (L): N 118.698 118.698 119.721 -1.023 RESID 81 (L): HA 4.158 4.158 4.447 -0.289 RESID 81 (L): C 178.593 178.593 178.994 -0.401 RESID 81 (L): CA 56.396 56.396 55.970 0.426 RESID 81 (L): CB 42.309 42.309 40.994 1.315 RESID 81 (L): H 7.784 7.784 8.112 -0.328 RESID 82 (S): N 114.826 114.826 113.956 0.870 RESID 82 (S): HA 4.358 4.358 4.402 -0.044 RESID 82 (S): C 174.810 174.810 174.873 -0.063 RESID 82 (S): CA 59.567 59.567 60.260 -0.693 RESID 82 (S): CB 63.859 63.859 63.935 -0.076 RESID 82 (S): H 7.738 7.738 7.968 -0.230 N HA C CA CB H RESID 3 (H): -2.688 0.444 -1.704 0.593 1.352 -0.088 RESID 4 (L): 1.439 -0.441 -0.692 1.493 0.798 -0.350 RESID 5 (E): -1.868 -0.045 -0.183 0.251 -0.032 0.753 RESID 6 (A): 0.495 0.012 0.367 0.423 0.827 0.545 RESID 7 (V): -2.417 -0.310 -0.956 0.572 0.285 0.255 RESID 8 (R): 2.444 -0.354 -0.530 1.167 1.264 0.428 RESID 9 (N): -0.777 -0.225 0.594 0.193 -0.581 0.191 RESID 10 (I): 3.360 0.393 0.056 0.147 0.864 0.530 RESID 11 (L): -0.121 -0.186 -0.421 0.607 0.673 0.217 RESID 12 (G): -1.478 ----- -0.401 1.217 ----- 0.160 RESID 13 (D): 0.373 0.085 1.132 0.398 -0.099 0.274 RESID 14 (V): 1.250 -0.169 0.074 0.157 0.052 0.760 RESID 15 (L): -0.709 -0.013 -0.608 -0.530 -1.349 0.090 RESID 16 (N): 0.500 -0.013 0.859 0.020 -0.529 -0.620 RESID 17 (L): -4.556 -0.252 0.639 0.269 0.686 0.230 RESID 18 (G): 2.154 ----- ----- -0.419 ----- 0.911 RESID 19 (E): ----- -0.199 0.489 1.048 -0.410 ----- RESID 20 (R): -2.999 0.093 1.477 -0.515 0.023 0.161 RESID 21 (K): 3.841 -0.379 -1.872 0.234 0.276 -0.490 RESID 22 (H): -1.505 -0.200 1.005 0.187 -0.406 -0.584 RESID 23 (T): -5.001 0.083 -0.066 -0.290 0.872 -0.063 RESID 24 (L): 1.529 -0.263 1.208 1.008 -0.034 -0.163 RESID 25 (T): 2.827 -0.055 0.512 0.793 -0.046 1.428 RESID 26 (A): 1.595 -0.420 ----- 0.684 0.215 0.570 RESID 27 (S): ----- 0.016 0.390 -0.052 0.384 ----- RESID 28 (S): 4.136 -0.207 -1.337 3.212 -0.488 0.716 RESID 29 (V): 1.486 0.300 0.882 -0.363 -0.329 -0.006 RESID 30 (L): 0.472 0.167 -0.361 -1.463 -1.822 -0.575 RESID 31 (L): 2.190 0.194 0.047 0.610 -0.258 0.081 RESID 32 (G): 0.432 ----- -0.745 -0.367 ----- 0.232 RESID 33 (N): -1.863 0.123 -1.871 -0.221 1.666 0.066 RESID 34 (I): -2.408 0.171 ----- -0.160 1.554 -0.413 RESID 35 (P): ----- -0.221 1.187 1.022 -0.060 ----- RESID 36 (E): -0.029 -0.388 0.631 3.291 0.047 1.021 RESID 37 (L): -2.341 -0.034 -2.363 -1.701 0.527 0.161 RESID 38 (D): 1.598 -0.076 -1.247 -1.155 -2.552 -0.223 RESID 39 (S): -2.992 -0.145 -0.910 -0.767 2.514 0.019 RESID 40 (M): 2.283 0.010 -0.319 0.543 1.035 -0.683 RESID 41 (A): 1.326 0.105 0.279 0.086 2.063 0.251 RESID 42 (V): 2.724 -0.337 -0.088 1.520 -0.132 0.494 RESID 43 (V): -2.546 0.139 0.384 0.113 0.374 -0.465 RESID 44 (N): 0.872 0.105 0.692 -0.890 -0.820 -0.207 RESID 45 (V): 8.045 -0.369 -0.958 1.727 -0.105 1.358 RESID 46 (I): -1.707 -0.057 -0.126 -0.613 -1.431 0.540 RESID 47 (T): -0.514 0.214 -0.424 -0.396 0.306 0.707 RESID 48 (A): -0.427 0.118 1.842 -0.230 1.101 -0.334 RESID 49 (L): 2.088 0.048 -1.307 0.136 1.348 0.584 RESID 50 (E): 0.944 -0.629 0.994 0.048 1.587 0.556 RESID 51 (E): -2.660 0.016 -0.762 -0.009 0.756 0.026 RESID 52 (Y): 2.119 -0.335 -0.579 0.601 1.128 0.084 RESID 53 (F): -1.782 -0.060 -0.687 -0.056 1.302 0.502 RESID 54 (D): 3.374 0.039 -1.184 -0.582 0.133 -0.102 RESID 55 (F): -3.269 0.053 0.104 -0.832 0.407 0.028 RESID 56 (S): -1.827 0.124 0.911 -0.209 0.776 0.261 RESID 57 (V): -1.032 0.301 -0.133 -0.984 0.966 1.612 RESID 58 (D): 2.932 0.319 0.033 -1.161 -0.287 1.424 RESID 59 (D): -2.127 -0.066 -0.784 0.237 -0.322 -0.088 RESID 60 (D): -3.060 0.054 -0.544 -1.481 -0.718 0.313 RESID 61 (E): 2.137 -0.177 -0.989 1.260 1.211 0.084 RESID 62 (I): -5.314 0.207 -0.877 -2.139 2.012 0.031 RESID 63 (S): -1.628 0.025 ----- 0.406 0.728 0.196 RESID 64 (A): ----- -0.294 0.569 0.919 -0.745 ----- RESID 65 (Q): 0.270 -0.054 1.319 1.206 0.444 0.216 RESID 66 (T): 4.671 -0.086 0.098 1.206 0.387 0.458 RESID 67 (F): -2.420 -0.434 -2.858 0.355 0.333 -0.217 RESID 68 (E): 1.666 0.066 1.961 1.251 0.945 -0.363 RESID 69 (T): -4.432 0.828 1.065 -0.675 3.628 1.286 RESID 70 (L): -3.012 -0.018 0.537 1.355 -1.474 -0.218 RESID 71 (G): 1.651 ----- -0.841 -0.085 ----- 1.001 RESID 72 (S): 2.062 -0.156 1.410 0.478 ----- 1.359 RESID 73 (L): 7.209 0.365 -2.684 0.899 1.821 0.445 RESID 74 (A): -0.430 0.023 0.915 0.386 -0.612 0.317 RESID 75 (L): 2.540 0.154 -0.203 0.061 1.246 1.061 RESID 76 (F): 4.970 0.373 -1.572 -1.116 -0.063 -0.222 RESID 77 (V): 4.477 -0.791 -1.295 0.671 -0.073 -0.759 RESID 78 (E): -2.801 -0.344 -0.385 -0.062 0.723 -0.306 RESID 79 (H): 3.015 -0.171 0.540 0.787 0.141 0.510 RESID 80 (K): 1.131 -0.606 0.779 -1.293 -1.821 0.168 RESID 81 (L): -1.023 -0.289 -0.401 0.426 1.315 -0.328 RESID 82 (S): 0.870 -0.044 -0.063 -0.693 -0.076 -0.230 DATA CS_STAT_INFO N RMS: 2.777 ppm Count: 77 Average Difference: -0.187 +/- 2.789 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 85 Average Difference: 0.029 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.018 ppm Count: 77 Average Difference: 0.141 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 0.954 ppm Count: 81 Average Difference: -0.179 +/- 0.942 ppm DATA CS_STAT_INFO CB RMS: 1.066 ppm Count: 76 Average Difference: -0.336 +/- 1.018 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 77 Average Difference: -0.220 +/- 0.544 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.730 121.730 118.643 3.087 RESID 2 (Q): HA 3.962 3.962 4.410 -0.448 RESID 2 (Q): C 177.291 177.291 177.893 -0.602 RESID 2 (Q): CA 58.391 58.391 57.059 1.332 RESID 2 (Q): CB 28.710 28.710 29.421 -0.711 RESID 2 (Q): H 8.511 8.511 8.820 -0.309 RESID 3 (H): N 116.878 116.878 120.745 -3.867 RESID 3 (H): HA 5.103 5.103 4.713 0.390 RESID 3 (H): C 175.501 175.501 177.369 -1.868 RESID 3 (H): CA 56.347 56.347 58.827 -2.479 RESID 3 (H): CB 30.627 30.627 30.378 0.249 RESID 3 (H): H 8.216 8.216 8.519 -0.303 RESID 4 (L): N 121.540 121.540 118.741 2.799 RESID 4 (L): HA 3.693 3.693 4.117 -0.424 RESID 4 (L): C 177.649 177.649 178.240 -0.591 RESID 4 (L): CA 59.703 59.703 58.000 1.703 RESID 4 (L): CB 42.335 42.335 41.180 1.155 RESID 4 (L): H 7.447 7.447 8.184 -0.737 RESID 5 (E): N 118.441 118.441 120.646 -2.205 RESID 5 (E): HA 3.891 3.891 3.890 0.001 RESID 5 (E): C 178.162 178.162 178.220 -0.058 RESID 5 (E): CA 59.622 59.622 59.369 0.253 RESID 5 (E): CB 29.077 29.077 29.030 0.047 RESID 5 (E): H 8.561 8.561 7.836 0.725 RESID 6 (A): N 122.005 122.005 120.699 1.306 RESID 6 (A): HA 4.132 4.132 4.207 -0.075 RESID 6 (A): C 180.421 180.421 180.123 0.298 RESID 6 (A): CA 55.279 55.279 54.734 0.545 RESID 6 (A): CB 18.766 18.766 18.112 0.654 RESID 6 (A): H 8.205 8.205 7.660 0.545 RESID 7 (V): N 116.985 116.985 119.848 -2.863 RESID 7 (V): HA 3.509 3.509 3.673 -0.164 RESID 7 (V): C 177.034 177.034 177.578 -0.544 RESID 7 (V): CA 67.363 67.363 67.715 -0.352 RESID 7 (V): CB 31.439 31.439 31.659 -0.220 RESID 7 (V): H 8.392 8.392 7.904 0.488 RESID 8 (R): N 121.674 121.674 118.677 2.997 RESID 8 (R): HA 3.664 3.664 4.067 -0.403 RESID 8 (R): C 177.810 177.810 179.050 -1.240 RESID 8 (R): CA 60.525 60.525 59.062 1.463 RESID 8 (R): CB 30.666 30.666 29.401 1.265 RESID 8 (R): H 8.784 8.784 8.367 0.417 RESID 9 (N): N 118.102 118.102 119.109 -1.007 RESID 9 (N): HA 4.284 4.284 4.518 -0.234 RESID 9 (N): C 177.890 177.890 176.935 0.955 RESID 9 (N): CA 56.254 56.254 56.376 -0.122 RESID 9 (N): CB 37.588 37.588 38.524 -0.936 RESID 9 (N): H 8.144 8.144 7.981 0.163 RESID 10 (I): N 123.614 123.614 120.398 3.216 RESID 10 (I): HA 3.792 3.792 3.308 0.483 RESID 10 (I): C 177.810 177.810 177.725 0.085 RESID 10 (I): CA 65.258 65.258 65.233 0.026 RESID 10 (I): CB 38.734 38.734 37.727 1.007 RESID 10 (I): H 8.137 8.137 7.623 0.514 RESID 11 (L): N 119.797 119.797 119.131 0.666 RESID 11 (L): HA 3.786 3.786 4.052 -0.266 RESID 11 (L): C 179.039 179.039 179.408 -0.369 RESID 11 (L): CA 58.710 58.710 58.551 0.159 RESID 11 (L): CB 42.076 42.076 41.091 0.985 RESID 11 (L): H 8.637 8.637 8.142 0.495 RESID 12 (G): N 103.682 103.682 106.613 -2.931 RESID 12 (G): C 175.242 175.242 175.933 -0.691 RESID 12 (G): CA 47.718 47.718 47.131 0.587 RESID 12 (G): H 8.513 8.513 8.107 0.406 RESID 13 (D): N 122.235 122.235 122.043 0.192 RESID 13 (D): HA 4.585 4.585 4.541 0.044 RESID 13 (D): C 179.013 179.013 178.191 0.822 RESID 13 (D): CA 56.916 56.916 56.763 0.153 RESID 13 (D): CB 41.046 41.046 41.211 -0.165 RESID 13 (D): H 7.968 7.968 7.770 0.198 RESID 14 (V): N 120.841 120.841 119.063 1.778 RESID 14 (V): HA 3.677 3.677 3.738 -0.061 RESID 14 (V): C 177.797 177.797 177.756 0.041 RESID 14 (V): CA 66.004 66.004 65.536 0.468 RESID 14 (V): CB 32.232 32.232 32.108 0.124 RESID 14 (V): H 8.765 8.765 8.068 0.697 RESID 15 (L): N 114.630 114.630 114.845 -0.215 RESID 15 (L): HA 4.281 4.281 4.416 -0.135 RESID 15 (L): C 175.483 175.483 176.476 -0.993 RESID 15 (L): CA 54.170 54.170 54.337 -0.167 RESID 15 (L): CB 40.694 40.694 40.759 -0.065 RESID 15 (L): H 7.942 7.942 7.757 0.185 RESID 16 (N): N 116.887 116.887 117.157 -0.270 RESID 16 (N): HA 4.534 4.534 4.496 0.038 RESID 16 (N): C 175.668 175.668 175.118 0.550 RESID 16 (N): CA 53.920 53.920 53.793 0.127 RESID 16 (N): CB 36.858 36.858 37.431 -0.572 RESID 16 (N): H 7.561 7.561 7.905 -0.344 RESID 17 (L): N 114.676 114.676 118.717 -4.041 RESID 17 (L): HA 4.070 4.070 4.215 -0.144 RESID 17 (L): C 178.415 178.415 178.105 0.310 RESID 17 (L): CA 55.744 55.744 55.997 -0.253 RESID 17 (L): CB 43.276 43.276 41.527 1.749 RESID 17 (L): H 8.233 8.233 8.158 0.075 RESID 18 (G): N 109.665 109.665 107.145 2.520 RESID 18 (G): CA 46.305 46.305 46.617 -0.312 RESID 18 (G): H 8.678 8.678 8.060 0.618 RESID 19 (E): HA 4.128 4.128 4.363 -0.235 RESID 19 (E): C 178.328 178.328 177.372 0.956 RESID 19 (E): CA 58.264 58.264 56.467 1.797 RESID 19 (E): CB 29.080 29.080 29.985 -0.905 RESID 20 (R): N 118.936 118.936 121.625 -2.689 RESID 20 (R): HA 4.175 4.175 4.177 -0.002 RESID 20 (R): C 178.912 178.912 177.755 1.157 RESID 20 (R): CA 58.237 58.237 58.450 -0.213 RESID 20 (R): CB 30.056 30.056 30.491 -0.435 RESID 20 (R): H 7.979 7.979 7.856 0.123 RESID 21 (K): N 119.087 119.087 114.179 4.908 RESID 21 (K): HA 3.748 3.748 4.116 -0.368 RESID 21 (K): C 176.559 176.559 177.405 -0.846 RESID 21 (K): CA 59.098 59.098 58.446 0.652 RESID 21 (K): CB 31.981 31.981 31.282 0.699 RESID 21 (K): H 7.719 7.719 8.381 -0.662 RESID 22 (H): N 115.571 115.571 117.348 -1.777 RESID 22 (H): HA 4.428 4.428 4.532 -0.104 RESID 22 (H): C 176.288 176.288 176.268 0.020 RESID 22 (H): CA 57.784 57.784 58.394 -0.610 RESID 22 (H): CB 30.470 30.470 30.156 0.314 RESID 22 (H): H 7.124 7.124 7.649 -0.525 RESID 23 (T): N 107.890 107.890 112.771 -4.881 RESID 23 (T): HA 4.355 4.355 4.199 0.156 RESID 23 (T): C 174.650 174.650 175.162 -0.512 RESID 23 (T): CA 61.627 61.627 63.504 -1.877 RESID 23 (T): CB 69.475 69.475 69.348 0.127 RESID 23 (T): H 7.441 7.441 7.613 -0.172 RESID 24 (L): N 121.435 121.435 120.769 0.666 RESID 24 (L): HA 4.623 4.623 4.626 -0.003 RESID 24 (L): C 176.537 176.537 175.554 0.983 RESID 24 (L): CA 54.590 54.590 54.379 0.211 RESID 24 (L): CB 43.117 43.117 42.936 0.181 RESID 24 (L): H 7.059 7.059 7.379 -0.320 RESID 25 (T): N 116.104 116.104 111.616 4.488 RESID 25 (T): HA 4.605 4.605 4.455 0.150 RESID 25 (T): C 175.526 175.526 175.537 -0.011 RESID 25 (T): CA 59.878 59.878 59.810 0.068 RESID 25 (T): CB 71.752 71.752 70.887 0.865 RESID 25 (T): H 9.432 9.432 7.646 1.786 RESID 26 (A): N 122.234 122.234 121.764 0.470 RESID 26 (A): HA 3.809 3.809 4.139 -0.330 RESID 26 (A): CA 55.593 55.593 55.069 0.524 RESID 26 (A): CB 18.654 18.654 18.600 0.054 RESID 26 (A): H 9.142 9.142 8.615 0.527 RESID 27 (S): HA 4.448 4.448 4.412 0.036 RESID 27 (S): C 174.637 174.637 174.133 0.504 RESID 27 (S): CA 58.348 58.348 58.839 -0.491 RESID 27 (S): CB 63.704 63.704 63.051 0.653 RESID 28 (S): N 122.032 122.032 116.918 5.114 RESID 28 (S): HA 4.269 4.269 4.574 -0.305 RESID 28 (S): C 172.904 172.904 173.220 -0.316 RESID 28 (S): CA 60.846 60.846 57.122 3.724 RESID 28 (S): CB 63.063 63.063 64.713 -1.650 RESID 28 (S): H 8.157 8.157 7.361 0.796 RESID 29 (V): N 127.079 127.079 125.672 1.407 RESID 29 (V): HA 4.342 4.342 4.228 0.114 RESID 29 (V): C 176.612 176.612 175.805 0.807 RESID 29 (V): CA 62.448 62.448 63.200 -0.752 RESID 29 (V): CB 32.225 32.225 32.642 -0.417 RESID 29 (V): H 8.505 8.505 8.582 -0.077 RESID 30 (L): N 126.014 126.014 123.682 2.332 RESID 30 (L): HA 4.795 4.795 4.627 0.168 RESID 30 (L): C 176.569 176.569 177.208 -0.639 RESID 30 (L): CA 54.532 54.532 55.347 -0.815 RESID 30 (L): CB 41.004 41.004 43.079 -2.075 RESID 30 (L): H 7.954 7.954 7.954 -0.000 RESID 31 (L): N 122.601 122.601 119.705 2.896 RESID 31 (L): HA 4.086 4.086 3.874 0.212 RESID 31 (L): C 177.683 177.683 178.193 -0.510 RESID 31 (L): CA 57.374 57.374 56.647 0.727 RESID 31 (L): CB 41.819 41.819 41.120 0.699 RESID 31 (L): H 7.777 7.777 7.668 0.109 RESID 32 (G): N 114.941 114.941 113.995 0.946 RESID 32 (G): C 173.612 173.612 174.576 -0.964 RESID 32 (G): CA 45.558 45.558 45.835 -0.277 RESID 32 (G): H 9.121 9.121 8.885 0.236 RESID 33 (N): N 117.901 117.901 120.015 -2.114 RESID 33 (N): HA 4.930 4.930 4.709 0.221 RESID 33 (N): C 174.458 174.458 175.995 -1.537 RESID 33 (N): CA 53.819 53.819 54.711 -0.892 RESID 33 (N): CB 41.547 41.547 39.115 2.432 RESID 33 (N): H 7.789 7.789 7.808 -0.019 RESID 34 (I): N 120.163 120.163 121.746 -1.583 RESID 34 (I): HA 4.537 4.537 4.458 0.079 RESID 34 (I): CA 58.001 58.001 57.761 0.240 RESID 34 (I): CB 38.093 38.093 36.275 1.818 RESID 34 (I): H 7.703 7.703 7.820 -0.117 RESID 35 (P): HA 4.173 4.173 4.417 -0.244 RESID 35 (P): C 177.969 177.969 176.824 1.145 RESID 35 (P): CA 65.276 65.276 64.336 0.940 RESID 35 (P): CB 31.934 31.934 32.076 -0.142 RESID 36 (E): N 116.701 116.701 116.555 0.146 RESID 36 (E): HA 3.972 3.972 4.379 -0.407 RESID 36 (E): C 176.612 176.612 175.898 0.714 RESID 36 (E): CA 59.347 59.347 55.988 3.359 RESID 36 (E): CB 29.832 29.832 29.738 0.094 RESID 36 (E): H 9.581 9.581 8.603 0.978 RESID 37 (L): N 121.189 121.189 123.762 -2.573 RESID 37 (L): HA 4.312 4.312 4.365 -0.053 RESID 37 (L): C 173.353 173.353 175.514 -2.161 RESID 37 (L): CA 53.278 53.278 54.709 -1.431 RESID 37 (L): CB 40.999 40.999 40.200 0.799 RESID 37 (L): H 7.560 7.560 7.302 0.258 RESID 38 (D): N 126.468 126.468 123.793 2.675 RESID 38 (D): HA 4.715 4.715 4.775 -0.060 RESID 38 (D): C 175.828 175.828 176.737 -0.909 RESID 38 (D): CA 51.920 51.920 53.530 -1.610 RESID 38 (D): CB 41.556 41.556 44.220 -2.664 RESID 38 (D): H 7.527 7.527 7.849 -0.322 RESID 39 (S): N 113.128 113.128 115.423 -2.295 RESID 39 (S): HA 4.019 4.019 4.228 -0.209 RESID 39 (S): C 175.854 175.854 176.800 -0.946 RESID 39 (S): CA 61.276 61.276 61.632 -0.355 RESID 39 (S): CB 65.520 65.520 62.867 2.653 RESID 39 (S): H 8.623 8.623 8.512 0.111 RESID 40 (M): N 121.706 121.706 120.448 1.258 RESID 40 (M): HA 4.303 4.303 4.262 0.041 RESID 40 (M): C 177.755 177.755 178.077 -0.322 RESID 40 (M): CA 57.714 57.714 57.413 0.301 RESID 40 (M): CB 32.386 32.386 31.315 1.071 RESID 40 (M): H 7.802 7.802 8.510 -0.708 RESID 41 (A): N 124.277 124.277 122.401 1.876 RESID 41 (A): HA 4.171 4.171 4.093 0.078 RESID 41 (A): C 179.893 179.893 179.624 0.269 RESID 41 (A): CA 55.101 55.101 54.795 0.306 RESID 41 (A): CB 19.656 19.656 17.659 1.997 RESID 41 (A): H 8.295 8.295 7.933 0.362 RESID 42 (V): N 118.186 118.186 115.420 2.766 RESID 42 (V): HA 2.993 2.993 3.247 -0.254 RESID 42 (V): C 177.327 177.327 177.438 -0.111 RESID 42 (V): CA 67.312 67.312 65.810 1.502 RESID 42 (V): CB 31.192 31.192 31.294 -0.103 RESID 42 (V): H 8.019 8.019 7.872 0.147 RESID 43 (V): N 118.361 118.361 120.626 -2.265 RESID 43 (V): HA 3.564 3.564 3.498 0.066 RESID 43 (V): C 178.520 178.520 178.105 0.415 RESID 43 (V): CA 66.557 66.557 66.325 0.232 RESID 43 (V): CB 31.500 31.500 31.149 0.351 RESID 43 (V): H 6.942 6.942 7.273 -0.331 RESID 44 (N): N 119.476 119.476 118.366 1.110 RESID 44 (N): HA 4.562 4.562 4.475 0.087 RESID 44 (N): C 178.760 178.760 178.083 0.677 RESID 44 (N): CA 55.836 55.836 56.839 -1.003 RESID 44 (N): CB 37.807 37.807 38.851 -1.044 RESID 44 (N): H 7.789 7.789 8.184 -0.395 RESID 45 (V): N 124.029 124.029 116.501 7.528 RESID 45 (V): HA 3.618 3.618 3.861 -0.243 RESID 45 (V): C 177.100 177.100 177.843 -0.743 RESID 45 (V): CA 67.366 67.366 65.826 1.540 RESID 45 (V): CB 31.460 31.460 31.554 -0.094 RESID 45 (V): H 9.055 9.055 7.653 1.402 RESID 46 (I): N 121.006 121.006 121.799 -0.793 RESID 46 (I): HA 3.788 3.788 3.780 0.008 RESID 46 (I): C 177.871 177.871 178.185 -0.314 RESID 46 (I): CA 65.262 65.262 65.669 -0.407 RESID 46 (I): CB 36.167 36.167 37.532 -1.365 RESID 46 (I): H 8.509 8.509 7.762 0.747 RESID 47 (T): N 116.096 116.096 115.887 0.209 RESID 47 (T): HA 4.391 4.391 4.011 0.380 RESID 47 (T): C 176.365 176.365 176.333 0.032 RESID 47 (T): CA 66.256 66.256 66.751 -0.495 RESID 47 (T): CB 69.098 69.098 68.373 0.725 RESID 47 (T): H 8.512 8.512 7.940 0.572 RESID 48 (A): N 123.948 123.948 124.355 -0.407 RESID 48 (A): HA 4.303 4.303 4.311 -0.008 RESID 48 (A): C 181.452 181.452 179.814 1.638 RESID 48 (A): CA 55.183 55.183 55.136 0.047 RESID 48 (A): CB 19.422 19.422 18.083 1.339 RESID 48 (A): H 7.802 7.802 7.893 -0.091 RESID 49 (L): N 121.199 121.199 119.695 1.504 RESID 49 (L): HA 4.223 4.223 4.055 0.168 RESID 49 (L): C 178.192 178.192 179.464 -1.272 RESID 49 (L): CA 58.561 58.561 57.997 0.564 RESID 49 (L): CB 42.451 42.451 40.860 1.591 RESID 49 (L): H 8.802 8.802 8.321 0.481 RESID 50 (E): N 119.782 119.782 118.655 1.127 RESID 50 (E): HA 3.490 3.490 4.244 -0.754 RESID 50 (E): C 180.303 180.303 179.427 0.876 RESID 50 (E): CA 59.851 59.851 59.301 0.550 RESID 50 (E): CB 31.108 31.108 29.007 2.101 RESID 50 (E): H 8.762 8.762 8.040 0.722 RESID 51 (E): N 116.902 116.902 118.406 -1.504 RESID 51 (E): HA 4.052 4.052 4.161 -0.109 RESID 51 (E): C 178.334 178.334 178.984 -0.650 RESID 51 (E): CA 58.618 58.618 58.653 -0.035 RESID 51 (E): CB 30.082 30.082 29.437 0.645 RESID 51 (E): H 7.953 7.953 7.852 0.101 RESID 52 (Y): N 119.999 119.999 117.802 2.197 RESID 52 (Y): HA 3.882 3.882 4.227 -0.345 RESID 52 (Y): C 177.384 177.384 177.628 -0.244 RESID 52 (Y): CA 61.600 61.600 60.886 0.714 RESID 52 (Y): CB 39.645 39.645 38.548 1.097 RESID 52 (Y): H 8.078 8.078 8.254 -0.176 RESID 53 (F): N 113.650 113.650 116.340 -2.690 RESID 53 (F): HA 4.186 4.186 4.278 -0.092 RESID 53 (F): C 174.485 174.485 175.444 -0.959 RESID 53 (F): CA 59.244 59.244 59.215 0.029 RESID 53 (F): CB 40.040 40.040 38.773 1.267 RESID 53 (F): H 8.244 8.244 7.857 0.387 RESID 54 (D): N 119.712 119.712 117.750 1.962 RESID 54 (D): HA 4.380 4.380 4.412 -0.032 RESID 54 (D): C 174.118 174.118 175.016 -0.898 RESID 54 (D): CA 54.863 54.863 54.805 0.058 RESID 54 (D): CB 39.156 39.156 39.683 -0.527 RESID 54 (D): H 7.596 7.596 7.638 -0.042 RESID 55 (F): N 113.804 113.804 117.364 -3.560 RESID 55 (F): HA 5.075 5.075 5.039 0.036 RESID 55 (F): C 174.384 174.384 173.752 0.632 RESID 55 (F): CA 54.436 54.436 55.659 -1.223 RESID 55 (F): CB 40.630 40.630 40.245 0.385 RESID 55 (F): H 7.725 7.725 7.764 -0.039 RESID 56 (S): N 114.319 114.319 116.337 -2.018 RESID 56 (S): HA 5.149 5.149 5.072 0.077 RESID 56 (S): C 174.100 174.100 173.219 0.881 RESID 56 (S): CA 56.800 56.800 57.617 -0.817 RESID 56 (S): CB 65.011 65.011 64.581 0.430 RESID 56 (S): H 8.727 8.727 8.403 0.324 RESID 57 (V): N 128.316 128.316 128.132 0.184 RESID 57 (V): HA 4.244 4.244 3.731 0.513 RESID 57 (V): C 175.637 175.637 175.259 0.378 RESID 57 (V): CA 61.754 61.754 62.637 -0.883 RESID 57 (V): CB 32.873 32.873 31.339 1.534 RESID 57 (V): H 10.222 10.222 8.603 1.619 RESID 58 (D): N 130.058 130.058 127.461 2.597 RESID 58 (D): HA 4.846 4.846 4.462 0.384 RESID 58 (D): C 177.205 177.205 176.799 0.406 RESID 58 (D): CA 53.476 53.476 54.978 -1.502 RESID 58 (D): CB 42.665 42.665 43.479 -0.814 RESID 58 (D): H 9.396 9.396 7.945 1.451 RESID 59 (D): N 122.564 122.564 123.713 -1.149 RESID 59 (D): HA 4.280 4.280 4.388 -0.108 RESID 59 (D): C 177.291 177.291 177.442 -0.151 RESID 59 (D): CA 57.460 57.460 56.664 0.796 RESID 59 (D): CB 40.730 40.730 41.024 -0.294 RESID 59 (D): H 8.696 8.696 8.735 -0.039 RESID 60 (D): N 115.817 115.817 118.610 -2.793 RESID 60 (D): HA 4.559 4.559 4.524 0.035 RESID 60 (D): C 176.939 176.939 177.482 -0.543 RESID 60 (D): CA 54.861 54.861 56.188 -1.327 RESID 60 (D): CB 40.415 40.415 41.292 -0.877 RESID 60 (D): H 8.460 8.460 8.091 0.369 RESID 61 (E): N 118.478 118.478 116.960 1.518 RESID 61 (E): HA 4.301 4.301 4.451 -0.150 RESID 61 (E): C 175.841 175.841 176.873 -1.032 RESID 61 (E): CA 57.304 57.304 56.691 0.612 RESID 61 (E): CB 31.491 31.491 30.528 0.963 RESID 61 (E): H 7.903 7.903 7.647 0.256 RESID 62 (I): N 117.759 117.759 122.051 -4.292 RESID 62 (I): HA 4.165 4.165 3.896 0.269 RESID 62 (I): C 174.069 174.069 175.376 -1.307 RESID 62 (I): CA 59.494 59.494 61.662 -2.168 RESID 62 (I): CB 39.135 39.135 36.886 2.249 RESID 62 (I): H 7.396 7.396 7.195 0.201 RESID 63 (S): N 119.980 119.980 123.055 -3.075 RESID 63 (S): HA 4.789 4.789 4.808 -0.019 RESID 63 (S): CA 56.772 56.772 56.477 0.295 RESID 63 (S): CB 66.916 66.916 66.092 0.824 RESID 63 (S): H 8.384 8.384 8.330 0.054 RESID 64 (A): HA 4.027 4.027 4.231 -0.204 RESID 64 (A): C 180.211 180.211 179.452 0.759 RESID 64 (A): CA 55.501 55.501 54.712 0.789 RESID 64 (A): CB 18.010 18.010 18.198 -0.188 RESID 65 (Q): N 116.123 116.123 114.839 1.284 RESID 65 (Q): HA 4.065 4.065 4.238 -0.173 RESID 65 (Q): C 178.564 178.564 176.939 1.625 RESID 65 (Q): CA 58.739 58.739 57.776 0.963 RESID 65 (Q): CB 28.443 28.443 27.500 0.943 RESID 65 (Q): H 7.990 7.990 8.578 -0.588 RESID 66 (T): N 119.153 119.153 114.522 4.631 RESID 66 (T): HA 3.631 3.631 4.092 -0.461 RESID 66 (T): C 174.748 174.748 174.905 -0.157 RESID 66 (T): CA 66.591 66.591 65.925 0.666 RESID 66 (T): CB 68.702 68.702 68.820 -0.118 RESID 66 (T): H 7.738 7.738 7.508 0.230 RESID 67 (F): N 115.088 115.088 115.964 -0.876 RESID 67 (F): HA 4.237 4.237 4.764 -0.527 RESID 67 (F): C 173.600 173.600 176.079 -2.479 RESID 67 (F): CA 57.522 57.522 56.862 0.660 RESID 67 (F): CB 39.706 39.706 39.309 0.397 RESID 67 (F): H 7.180 7.180 7.598 -0.418 RESID 68 (E): N 122.222 122.222 119.448 2.774 RESID 68 (E): HA 4.167 4.167 4.091 0.076 RESID 68 (E): C 178.581 178.581 176.734 1.847 RESID 68 (E): CA 60.726 60.726 59.122 1.604 RESID 68 (E): CB 30.748 30.748 29.781 0.967 RESID 68 (E): H 7.421 7.421 8.114 -0.693 RESID 69 (T): N 106.383 106.383 110.997 -4.614 RESID 69 (T): HA 5.477 5.477 4.714 0.763 RESID 69 (T): C 174.775 174.775 173.789 0.986 RESID 69 (T): CA 58.798 58.798 59.507 -0.709 RESID 69 (T): CB 74.841 74.841 71.349 3.492 RESID 69 (T): H 8.534 8.534 7.196 1.338 RESID 70 (L): N 120.326 120.326 123.651 -3.325 RESID 70 (L): HA 4.143 4.143 4.152 -0.009 RESID 70 (L): C 178.174 178.174 177.771 0.403 RESID 70 (L): CA 58.266 58.266 56.992 1.274 RESID 70 (L): CB 40.870 40.870 42.409 -1.539 RESID 70 (L): H 7.991 7.991 8.611 -0.620 RESID 71 (G): N 106.588 106.588 105.964 0.624 RESID 71 (G): C 175.300 175.300 175.979 -0.679 RESID 71 (G): CA 47.337 47.337 47.528 -0.191 RESID 71 (G): H 9.019 9.019 8.341 0.678 RESID 72 (S): N 120.200 120.200 118.614 1.586 RESID 72 (S): HA 4.090 4.090 4.233 -0.143 RESID 72 (S): C 177.631 177.631 176.777 0.854 RESID 72 (S): CA 62.329 62.329 62.129 0.200 RESID 72 (S): H 8.709 8.709 7.330 1.379 RESID 73 (L): N 129.169 129.169 121.266 7.903 RESID 73 (L): HA 4.240 4.240 3.911 0.329 RESID 73 (L): C 176.439 176.439 178.851 -2.412 RESID 73 (L): CA 57.802 57.802 57.226 0.576 RESID 73 (L): CB 41.859 41.859 40.194 1.665 RESID 73 (L): H 7.800 7.800 7.398 0.402 RESID 74 (A): N 121.721 121.721 122.350 -0.629 RESID 74 (A): HA 3.989 3.989 3.945 0.044 RESID 74 (A): C 180.456 180.456 179.857 0.599 RESID 74 (A): CA 55.702 55.702 55.259 0.443 RESID 74 (A): CB 17.716 17.716 18.320 -0.604 RESID 74 (A): H 8.612 8.612 8.095 0.517 RESID 75 (L): N 122.095 122.095 118.746 3.349 RESID 75 (L): HA 4.057 4.057 3.842 0.215 RESID 75 (L): C 178.805 178.805 179.059 -0.254 RESID 75 (L): CA 57.769 57.769 57.026 0.743 RESID 75 (L): CB 41.822 41.822 40.016 1.806 RESID 75 (L): H 8.777 8.777 7.963 0.814 RESID 76 (F): N 122.741 122.741 118.693 4.048 RESID 76 (F): HA 4.262 4.262 3.888 0.374 RESID 76 (F): C 176.878 176.878 178.342 -1.464 RESID 76 (F): CA 61.232 61.232 62.601 -1.369 RESID 76 (F): CB 38.549 38.549 38.501 0.048 RESID 76 (F): H 7.889 7.889 7.944 -0.055 RESID 77 (V): N 119.641 119.641 114.564 5.077 RESID 77 (V): HA 2.778 2.778 3.478 -0.700 RESID 77 (V): C 176.414 176.414 177.537 -1.123 RESID 77 (V): CA 66.968 66.968 65.776 1.192 RESID 77 (V): CB 31.186 31.186 31.177 0.009 RESID 77 (V): H 7.599 7.599 8.279 -0.680 RESID 78 (E): N 118.850 118.850 121.854 -3.004 RESID 78 (E): HA 3.773 3.773 4.235 -0.462 RESID 78 (E): C 179.007 179.007 179.126 -0.119 RESID 78 (E): CA 59.540 59.540 59.329 0.211 RESID 78 (E): CB 29.778 29.778 29.124 0.654 RESID 78 (E): H 7.740 7.740 8.250 -0.510 RESID 79 (H): N 120.328 120.328 116.860 3.468 RESID 79 (H): HA 4.201 4.201 4.085 0.116 RESID 79 (H): C 178.242 178.242 177.163 1.079 RESID 79 (H): CA 59.238 59.238 57.813 1.425 RESID 79 (H): CB 29.938 29.938 29.759 0.179 RESID 79 (H): H 8.354 8.354 7.739 0.615 RESID 80 (K): N 121.044 121.044 119.383 1.661 RESID 80 (K): HA 3.567 3.567 4.004 -0.437 RESID 80 (K): C 179.199 179.199 178.844 0.355 RESID 80 (K): CA 56.987 56.987 58.462 -1.476 RESID 80 (K): CB 30.176 30.176 31.795 -1.619 RESID 80 (K): H 7.908 7.908 7.808 0.100 RESID 81 (L): N 118.698 118.698 118.758 -0.060 RESID 81 (L): HA 4.158 4.158 4.442 -0.284 RESID 81 (L): C 178.593 178.593 178.707 -0.114 RESID 81 (L): CA 56.396 56.396 56.104 0.292 RESID 81 (L): CB 42.309 42.309 40.766 1.543 RESID 81 (L): H 7.784 7.784 7.627 0.157 RESID 82 (S): N 114.826 114.826 114.181 0.645 RESID 82 (S): HA 4.358 4.358 4.397 -0.039 RESID 82 (S): C 174.810 174.810 175.049 -0.239 RESID 82 (S): CA 59.567 59.567 59.998 -0.431 RESID 82 (S): CB 63.859 63.859 63.447 0.412 RESID 82 (S): H 7.738 7.738 7.732 0.006 N HA C CA CB H RESID 3 (H): -3.867 0.390 -1.868 -2.479 0.249 -0.303 RESID 4 (L): 2.799 -0.424 -0.591 1.703 1.155 -0.737 RESID 5 (E): -2.205 0.001 -0.058 0.253 0.047 0.725 RESID 6 (A): 1.306 -0.075 0.298 0.545 0.654 0.545 RESID 7 (V): -2.863 -0.164 -0.544 -0.352 -0.220 0.488 RESID 8 (R): 2.997 -0.403 -1.240 1.463 1.265 0.417 RESID 9 (N): -1.007 -0.234 0.955 -0.122 -0.936 0.163 RESID 10 (I): 3.216 0.483 0.085 0.026 1.007 0.514 RESID 11 (L): 0.666 -0.266 -0.369 0.159 0.985 0.495 RESID 12 (G): -2.931 ----- -0.691 0.587 ----- 0.406 RESID 13 (D): 0.192 0.044 0.822 0.153 -0.165 0.198 RESID 14 (V): 1.778 -0.061 0.041 0.468 0.124 0.697 RESID 15 (L): -0.215 -0.135 -0.993 -0.167 -0.065 0.185 RESID 16 (N): -0.270 0.038 0.550 0.127 -0.572 -0.344 RESID 17 (L): -4.041 -0.144 0.310 -0.253 1.749 0.075 RESID 18 (G): 2.520 ----- ----- -0.312 ----- 0.618 RESID 19 (E): ----- -0.235 0.956 1.797 -0.905 ----- RESID 20 (R): -2.689 -0.002 1.157 -0.213 -0.435 0.123 RESID 21 (K): 4.908 -0.368 -0.846 0.652 0.699 -0.662 RESID 22 (H): -1.777 -0.104 0.020 -0.610 0.314 -0.525 RESID 23 (T): -4.881 0.156 -0.512 -1.877 0.127 -0.172 RESID 24 (L): 0.666 -0.003 0.983 0.211 0.181 -0.320 RESID 25 (T): 4.488 0.150 -0.011 0.068 0.865 1.786 RESID 26 (A): 0.470 -0.330 ----- 0.524 0.054 0.527 RESID 27 (S): ----- 0.036 0.504 -0.491 0.653 ----- RESID 28 (S): 5.114 -0.305 -0.316 3.724 -1.650 0.796 RESID 29 (V): 1.407 0.114 0.807 -0.752 -0.417 -0.077 RESID 30 (L): 2.332 0.168 -0.639 -0.815 -2.075 -0.000 RESID 31 (L): 2.896 0.212 -0.510 0.727 0.699 0.109 RESID 32 (G): 0.946 ----- -0.964 -0.277 ----- 0.236 RESID 33 (N): -2.114 0.221 -1.537 -0.892 2.432 -0.019 RESID 34 (I): -1.583 0.079 ----- 0.240 1.818 -0.117 RESID 35 (P): ----- -0.244 1.145 0.940 -0.142 ----- RESID 36 (E): 0.146 -0.407 0.714 3.359 0.094 0.978 RESID 37 (L): -2.573 -0.053 -2.161 -1.431 0.799 0.258 RESID 38 (D): 2.675 -0.060 -0.909 -1.610 -2.664 -0.322 RESID 39 (S): -2.295 -0.209 -0.946 -0.355 2.653 0.111 RESID 40 (M): 1.258 0.041 -0.322 0.301 1.071 -0.708 RESID 41 (A): 1.876 0.078 0.269 0.306 1.997 0.362 RESID 42 (V): 2.766 -0.254 -0.111 1.502 -0.103 0.147 RESID 43 (V): -2.265 0.066 0.415 0.232 0.351 -0.331 RESID 44 (N): 1.110 0.087 0.677 -1.003 -1.044 -0.395 RESID 45 (V): 7.528 -0.243 -0.743 1.540 -0.094 1.402 RESID 46 (I): -0.793 0.008 -0.314 -0.407 -1.365 0.747 RESID 47 (T): 0.209 0.380 0.032 -0.495 0.725 0.572 RESID 48 (A): -0.407 -0.008 1.638 0.047 1.339 -0.091 RESID 49 (L): 1.504 0.168 -1.272 0.564 1.591 0.481 RESID 50 (E): 1.127 -0.754 0.876 0.550 2.101 0.722 RESID 51 (E): -1.504 -0.109 -0.650 -0.035 0.645 0.101 RESID 52 (Y): 2.197 -0.345 -0.244 0.714 1.097 -0.176 RESID 53 (F): -2.690 -0.092 -0.959 0.029 1.267 0.387 RESID 54 (D): 1.962 -0.032 -0.898 0.058 -0.527 -0.042 RESID 55 (F): -3.560 0.036 0.632 -1.223 0.385 -0.039 RESID 56 (S): -2.018 0.077 0.881 -0.817 0.430 0.324 RESID 57 (V): 0.184 0.513 0.378 -0.883 1.534 1.619 RESID 58 (D): 2.597 0.384 0.406 -1.502 -0.814 1.451 RESID 59 (D): -1.149 -0.108 -0.151 0.796 -0.294 -0.039 RESID 60 (D): -2.793 0.035 -0.543 -1.327 -0.877 0.369 RESID 61 (E): 1.518 -0.150 -1.032 0.612 0.963 0.256 RESID 62 (I): -4.292 0.269 -1.307 -2.168 2.249 0.201 RESID 63 (S): -3.075 -0.019 ----- 0.295 0.824 0.054 RESID 64 (A): ----- -0.204 0.759 0.789 -0.188 ----- RESID 65 (Q): 1.284 -0.173 1.625 0.963 0.943 -0.588 RESID 66 (T): 4.631 -0.461 -0.157 0.666 -0.118 0.230 RESID 67 (F): -0.876 -0.527 -2.479 0.660 0.397 -0.418 RESID 68 (E): 2.774 0.076 1.847 1.604 0.967 -0.693 RESID 69 (T): -4.614 0.763 0.986 -0.709 3.492 1.338 RESID 70 (L): -3.325 -0.009 0.403 1.274 -1.539 -0.620 RESID 71 (G): 0.624 ----- -0.679 -0.191 ----- 0.678 RESID 72 (S): 1.586 -0.143 0.854 0.200 ----- 1.379 RESID 73 (L): 7.903 0.329 -2.412 0.576 1.665 0.402 RESID 74 (A): -0.629 0.044 0.599 0.443 -0.604 0.517 RESID 75 (L): 3.349 0.215 -0.254 0.743 1.806 0.814 RESID 76 (F): 4.048 0.374 -1.464 -1.369 0.048 -0.055 RESID 77 (V): 5.077 -0.700 -1.123 1.192 0.009 -0.680 RESID 78 (E): -3.004 -0.462 -0.119 0.211 0.654 -0.510 RESID 79 (H): 3.468 0.116 1.079 1.425 0.179 0.615 RESID 80 (K): 1.661 -0.437 0.355 -1.476 -1.619 0.100 RESID 81 (L): -0.060 -0.284 -0.114 0.292 1.543 0.157 RESID 82 (S): 0.645 -0.039 -0.239 -0.431 0.412 0.006 DATA CS_STAT_INFO N RMS: 2.835 ppm Count: 77 Average Difference: -0.456 +/- 2.816 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 85 Average Difference: 0.027 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.930 ppm Count: 77 Average Difference: 0.128 +/- 0.927 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 81 Average Difference: -0.131 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 1.177 ppm Count: 76 Average Difference: -0.384 +/- 1.120 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 77 Average Difference: -0.215 +/- 0.562 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.730 121.730 120.234 1.496 RESID 2 (Q): HA 3.962 3.962 4.439 -0.477 RESID 2 (Q): C 177.291 177.291 177.997 -0.706 RESID 2 (Q): CA 58.391 58.391 57.626 0.765 RESID 2 (Q): CB 28.710 28.710 29.369 -0.659 RESID 2 (Q): H 8.511 8.511 9.234 -0.723 RESID 3 (H): N 116.878 116.878 119.460 -2.582 RESID 3 (H): HA 5.103 5.103 4.547 0.556 RESID 3 (H): C 175.501 175.501 177.683 -2.182 RESID 3 (H): CA 56.347 56.347 58.871 -2.524 RESID 3 (H): CB 30.627 30.627 30.145 0.482 RESID 3 (H): H 8.216 8.216 8.489 -0.273 RESID 4 (L): N 121.540 121.540 119.212 2.328 RESID 4 (L): HA 3.693 3.693 4.116 -0.423 RESID 4 (L): C 177.649 177.649 178.292 -0.643 RESID 4 (L): CA 59.703 59.703 58.291 1.412 RESID 4 (L): CB 42.335 42.335 41.185 1.150 RESID 4 (L): H 7.447 7.447 8.193 -0.746 RESID 5 (E): N 118.441 118.441 119.779 -1.338 RESID 5 (E): HA 3.891 3.891 3.976 -0.085 RESID 5 (E): C 178.162 178.162 178.478 -0.316 RESID 5 (E): CA 59.622 59.622 59.225 0.397 RESID 5 (E): CB 29.077 29.077 29.579 -0.502 RESID 5 (E): H 8.561 8.561 7.814 0.747 RESID 6 (A): N 122.005 122.005 122.221 -0.216 RESID 6 (A): HA 4.132 4.132 4.155 -0.023 RESID 6 (A): C 180.421 180.421 179.959 0.462 RESID 6 (A): CA 55.279 55.279 54.839 0.440 RESID 6 (A): CB 18.766 18.766 18.091 0.675 RESID 6 (A): H 8.205 8.205 7.648 0.557 RESID 7 (V): N 116.985 116.985 119.562 -2.577 RESID 7 (V): HA 3.509 3.509 3.623 -0.114 RESID 7 (V): C 177.034 177.034 177.692 -0.658 RESID 7 (V): CA 67.363 67.363 66.972 0.391 RESID 7 (V): CB 31.439 31.439 31.689 -0.250 RESID 7 (V): H 8.392 8.392 8.042 0.350 RESID 8 (R): N 121.674 121.674 118.978 2.696 RESID 8 (R): HA 3.664 3.664 4.031 -0.367 RESID 8 (R): C 177.810 177.810 178.418 -0.608 RESID 8 (R): CA 60.525 60.525 59.292 1.233 RESID 8 (R): CB 30.666 30.666 29.441 1.225 RESID 8 (R): H 8.784 8.784 8.370 0.414 RESID 9 (N): N 118.102 118.102 118.768 -0.666 RESID 9 (N): HA 4.284 4.284 4.543 -0.259 RESID 9 (N): C 177.890 177.890 177.831 0.059 RESID 9 (N): CA 56.254 56.254 55.975 0.279 RESID 9 (N): CB 37.588 37.588 38.237 -0.649 RESID 9 (N): H 8.144 8.144 7.953 0.191 RESID 10 (I): N 123.614 123.614 121.167 2.447 RESID 10 (I): HA 3.792 3.792 3.564 0.228 RESID 10 (I): C 177.810 177.810 177.536 0.274 RESID 10 (I): CA 65.258 65.258 65.167 0.091 RESID 10 (I): CB 38.734 38.734 37.997 0.737 RESID 10 (I): H 8.137 8.137 7.733 0.404 RESID 11 (L): N 119.797 119.797 119.750 0.047 RESID 11 (L): HA 3.786 3.786 3.951 -0.165 RESID 11 (L): C 179.039 179.039 179.455 -0.416 RESID 11 (L): CA 58.710 58.710 58.070 0.640 RESID 11 (L): CB 42.076 42.076 41.336 0.740 RESID 11 (L): H 8.637 8.637 8.482 0.155 RESID 12 (G): N 103.682 103.682 105.920 -2.238 RESID 12 (G): C 175.242 175.242 175.588 -0.346 RESID 12 (G): CA 47.718 47.718 46.860 0.858 RESID 12 (G): H 8.513 8.513 8.370 0.143 RESID 13 (D): N 122.235 122.235 121.571 0.664 RESID 13 (D): HA 4.585 4.585 4.582 0.003 RESID 13 (D): C 179.013 179.013 178.149 0.864 RESID 13 (D): CA 56.916 56.916 56.647 0.269 RESID 13 (D): CB 41.046 41.046 41.247 -0.201 RESID 13 (D): H 7.968 7.968 7.668 0.300 RESID 14 (V): N 120.841 120.841 119.859 0.982 RESID 14 (V): HA 3.677 3.677 3.896 -0.219 RESID 14 (V): C 177.797 177.797 177.656 0.141 RESID 14 (V): CA 66.004 66.004 65.436 0.568 RESID 14 (V): CB 32.232 32.232 32.072 0.160 RESID 14 (V): H 8.765 8.765 8.074 0.691 RESID 15 (L): N 114.630 114.630 116.017 -1.387 RESID 15 (L): HA 4.281 4.281 4.406 -0.125 RESID 15 (L): C 175.483 175.483 176.120 -0.637 RESID 15 (L): CA 54.170 54.170 54.256 -0.086 RESID 15 (L): CB 40.694 40.694 40.784 -0.090 RESID 15 (L): H 7.942 7.942 8.051 -0.109 RESID 16 (N): N 116.887 116.887 116.334 0.553 RESID 16 (N): HA 4.534 4.534 4.473 0.061 RESID 16 (N): C 175.668 175.668 175.163 0.505 RESID 16 (N): CA 53.920 53.920 53.985 -0.065 RESID 16 (N): CB 36.858 36.858 37.406 -0.548 RESID 16 (N): H 7.561 7.561 7.612 -0.051 RESID 17 (L): N 114.676 114.676 118.927 -4.251 RESID 17 (L): HA 4.070 4.070 4.267 -0.197 RESID 17 (L): C 178.415 178.415 178.080 0.335 RESID 17 (L): CA 55.744 55.744 56.020 -0.276 RESID 17 (L): CB 43.276 43.276 42.413 0.862 RESID 17 (L): H 8.233 8.233 8.089 0.144 RESID 18 (G): N 109.665 109.665 107.567 2.098 RESID 18 (G): CA 46.305 46.305 46.720 -0.415 RESID 18 (G): H 8.678 8.678 7.822 0.856 RESID 19 (E): HA 4.128 4.128 4.284 -0.156 RESID 19 (E): C 178.328 178.328 178.253 0.075 RESID 19 (E): CA 58.264 58.264 56.959 1.305 RESID 19 (E): CB 29.080 29.080 29.988 -0.908 RESID 20 (R): N 118.936 118.936 120.950 -2.014 RESID 20 (R): HA 4.175 4.175 4.160 0.015 RESID 20 (R): C 178.912 178.912 177.814 1.098 RESID 20 (R): CA 58.237 58.237 58.624 -0.387 RESID 20 (R): CB 30.056 30.056 30.308 -0.252 RESID 20 (R): H 7.979 7.979 7.820 0.159 RESID 21 (K): N 119.087 119.087 114.255 4.832 RESID 21 (K): HA 3.748 3.748 4.062 -0.314 RESID 21 (K): C 176.559 176.559 177.500 -0.941 RESID 21 (K): CA 59.098 59.098 58.839 0.259 RESID 21 (K): CB 31.981 31.981 31.666 0.315 RESID 21 (K): H 7.719 7.719 8.231 -0.512 RESID 22 (H): N 115.571 115.571 117.223 -1.652 RESID 22 (H): HA 4.428 4.428 4.604 -0.176 RESID 22 (H): C 176.288 176.288 175.769 0.519 RESID 22 (H): CA 57.784 57.784 57.990 -0.206 RESID 22 (H): CB 30.470 30.470 31.257 -0.787 RESID 22 (H): H 7.124 7.124 7.761 -0.637 RESID 23 (T): N 107.890 107.890 113.926 -6.036 RESID 23 (T): HA 4.355 4.355 4.197 0.158 RESID 23 (T): C 174.650 174.650 175.042 -0.392 RESID 23 (T): CA 61.627 61.627 62.617 -0.990 RESID 23 (T): CB 69.475 69.475 69.060 0.415 RESID 23 (T): H 7.441 7.441 7.548 -0.107 RESID 24 (L): N 121.435 121.435 118.989 2.446 RESID 24 (L): HA 4.623 4.623 4.965 -0.342 RESID 24 (L): C 176.537 176.537 175.158 1.379 RESID 24 (L): CA 54.590 54.590 53.201 1.389 RESID 24 (L): CB 43.117 43.117 42.960 0.157 RESID 24 (L): H 7.059 7.059 7.292 -0.233 RESID 25 (T): N 116.104 116.104 113.352 2.752 RESID 25 (T): HA 4.605 4.605 4.656 -0.051 RESID 25 (T): C 175.526 175.526 175.841 -0.315 RESID 25 (T): CA 59.878 59.878 60.146 -0.268 RESID 25 (T): CB 71.752 71.752 70.636 1.115 RESID 25 (T): H 9.432 9.432 7.957 1.475 RESID 26 (A): N 122.234 122.234 122.227 0.007 RESID 26 (A): HA 3.809 3.809 4.130 -0.321 RESID 26 (A): CA 55.593 55.593 55.500 0.093 RESID 26 (A): CB 18.654 18.654 18.371 0.283 RESID 26 (A): H 9.142 9.142 8.512 0.630 RESID 27 (S): HA 4.448 4.448 4.352 0.096 RESID 27 (S): C 174.637 174.637 174.656 -0.019 RESID 27 (S): CA 58.348 58.348 58.321 0.027 RESID 27 (S): CB 63.704 63.704 62.519 1.185 RESID 28 (S): N 122.032 122.032 117.451 4.581 RESID 28 (S): HA 4.269 4.269 4.391 -0.122 RESID 28 (S): C 172.904 172.904 173.848 -0.944 RESID 28 (S): CA 60.846 60.846 58.439 2.407 RESID 28 (S): CB 63.063 63.063 63.558 -0.495 RESID 28 (S): H 8.157 8.157 7.481 0.676 RESID 29 (V): N 127.079 127.079 126.293 0.786 RESID 29 (V): HA 4.342 4.342 4.256 0.086 RESID 29 (V): C 176.612 176.612 175.650 0.962 RESID 29 (V): CA 62.448 62.448 62.461 -0.013 RESID 29 (V): CB 32.225 32.225 32.551 -0.326 RESID 29 (V): H 8.505 8.505 8.375 0.130 RESID 30 (L): N 126.014 126.014 125.115 0.899 RESID 30 (L): HA 4.795 4.795 4.571 0.224 RESID 30 (L): C 176.569 176.569 177.404 -0.835 RESID 30 (L): CA 54.532 54.532 55.625 -1.093 RESID 30 (L): CB 41.004 41.004 42.742 -1.738 RESID 30 (L): H 7.954 7.954 8.378 -0.424 RESID 31 (L): N 122.601 122.601 119.988 2.613 RESID 31 (L): HA 4.086 4.086 3.903 0.183 RESID 31 (L): C 177.683 177.683 178.417 -0.734 RESID 31 (L): CA 57.374 57.374 56.660 0.715 RESID 31 (L): CB 41.819 41.819 41.634 0.185 RESID 31 (L): H 7.777 7.777 7.630 0.147 RESID 32 (G): N 114.941 114.941 114.105 0.836 RESID 32 (G): C 173.612 173.612 174.683 -1.071 RESID 32 (G): CA 45.558 45.558 45.776 -0.218 RESID 32 (G): H 9.121 9.121 9.155 -0.034 RESID 33 (N): N 117.901 117.901 120.521 -2.620 RESID 33 (N): HA 4.930 4.930 4.736 0.194 RESID 33 (N): C 174.458 174.458 176.479 -2.021 RESID 33 (N): CA 53.819 53.819 54.568 -0.749 RESID 33 (N): CB 41.547 41.547 39.553 1.994 RESID 33 (N): H 7.789 7.789 7.842 -0.053 RESID 34 (I): N 120.163 120.163 122.558 -2.395 RESID 34 (I): HA 4.537 4.537 4.360 0.177 RESID 34 (I): CA 58.001 58.001 58.265 -0.264 RESID 34 (I): CB 38.093 38.093 36.271 1.822 RESID 34 (I): H 7.703 7.703 7.848 -0.145 RESID 35 (P): HA 4.173 4.173 4.397 -0.224 RESID 35 (P): C 177.969 177.969 176.708 1.261 RESID 35 (P): CA 65.276 65.276 64.297 0.979 RESID 35 (P): CB 31.934 31.934 32.152 -0.218 RESID 36 (E): N 116.701 116.701 116.847 -0.146 RESID 36 (E): HA 3.972 3.972 4.318 -0.346 RESID 36 (E): C 176.612 176.612 176.138 0.474 RESID 36 (E): CA 59.347 59.347 56.028 3.319 RESID 36 (E): CB 29.832 29.832 29.487 0.345 RESID 36 (E): H 9.581 9.581 8.578 1.003 RESID 37 (L): N 121.189 121.189 123.731 -2.542 RESID 37 (L): HA 4.312 4.312 4.279 0.033 RESID 37 (L): C 173.353 173.353 175.767 -2.414 RESID 37 (L): CA 53.278 53.278 55.371 -2.093 RESID 37 (L): CB 40.999 40.999 40.639 0.360 RESID 37 (L): H 7.560 7.560 7.257 0.303 RESID 38 (D): N 126.468 126.468 125.036 1.432 RESID 38 (D): HA 4.715 4.715 4.812 -0.097 RESID 38 (D): C 175.828 175.828 176.794 -0.966 RESID 38 (D): CA 51.920 51.920 53.589 -1.669 RESID 38 (D): CB 41.556 41.556 44.121 -2.565 RESID 38 (D): H 7.527 7.527 7.565 -0.038 RESID 39 (S): N 113.128 113.128 114.824 -1.696 RESID 39 (S): HA 4.019 4.019 4.244 -0.225 RESID 39 (S): C 175.854 175.854 176.683 -0.829 RESID 39 (S): CA 61.276 61.276 61.373 -0.097 RESID 39 (S): CB 65.520 65.520 62.978 2.542 RESID 39 (S): H 8.623 8.623 8.512 0.111 RESID 40 (M): N 121.706 121.706 121.070 0.636 RESID 40 (M): HA 4.303 4.303 4.231 0.072 RESID 40 (M): C 177.755 177.755 178.153 -0.398 RESID 40 (M): CA 57.714 57.714 57.252 0.462 RESID 40 (M): CB 32.386 32.386 31.136 1.250 RESID 40 (M): H 7.802 7.802 8.426 -0.624 RESID 41 (A): N 124.277 124.277 121.885 2.392 RESID 41 (A): HA 4.171 4.171 4.121 0.050 RESID 41 (A): C 179.893 179.893 179.570 0.323 RESID 41 (A): CA 55.101 55.101 54.731 0.370 RESID 41 (A): CB 19.656 19.656 17.643 2.013 RESID 41 (A): H 8.295 8.295 8.029 0.266 RESID 42 (V): N 118.186 118.186 115.595 2.591 RESID 42 (V): HA 2.993 2.993 3.335 -0.342 RESID 42 (V): C 177.327 177.327 177.423 -0.096 RESID 42 (V): CA 67.312 67.312 65.633 1.679 RESID 42 (V): CB 31.192 31.192 31.184 0.008 RESID 42 (V): H 8.019 8.019 7.470 0.549 RESID 43 (V): N 118.361 118.361 121.129 -2.768 RESID 43 (V): HA 3.564 3.564 3.472 0.092 RESID 43 (V): C 178.520 178.520 178.132 0.388 RESID 43 (V): CA 66.557 66.557 66.404 0.153 RESID 43 (V): CB 31.500 31.500 31.154 0.346 RESID 43 (V): H 6.942 6.942 7.342 -0.400 RESID 44 (N): N 119.476 119.476 118.083 1.393 RESID 44 (N): HA 4.562 4.562 4.479 0.083 RESID 44 (N): C 178.760 178.760 178.134 0.626 RESID 44 (N): CA 55.836 55.836 56.182 -0.346 RESID 44 (N): CB 37.807 37.807 38.310 -0.503 RESID 44 (N): H 7.789 7.789 7.844 -0.055 RESID 45 (V): N 124.029 124.029 117.249 6.780 RESID 45 (V): HA 3.618 3.618 3.872 -0.254 RESID 45 (V): C 177.100 177.100 177.748 -0.648 RESID 45 (V): CA 67.366 67.366 66.105 1.262 RESID 45 (V): CB 31.460 31.460 31.569 -0.109 RESID 45 (V): H 9.055 9.055 7.832 1.223 RESID 46 (I): N 121.006 121.006 122.227 -1.221 RESID 46 (I): HA 3.788 3.788 3.739 0.049 RESID 46 (I): C 177.871 177.871 178.014 -0.143 RESID 46 (I): CA 65.262 65.262 65.448 -0.186 RESID 46 (I): CB 36.167 36.167 37.586 -1.419 RESID 46 (I): H 8.509 8.509 7.737 0.772 RESID 47 (T): N 116.096 116.096 117.039 -0.943 RESID 47 (T): HA 4.391 4.391 4.117 0.274 RESID 47 (T): C 176.365 176.365 176.529 -0.164 RESID 47 (T): CA 66.256 66.256 67.131 -0.875 RESID 47 (T): CB 69.098 69.098 68.389 0.709 RESID 47 (T): H 8.512 8.512 7.902 0.610 RESID 48 (A): N 123.948 123.948 123.865 0.083 RESID 48 (A): HA 4.303 4.303 4.193 0.110 RESID 48 (A): C 181.452 181.452 179.654 1.798 RESID 48 (A): CA 55.183 55.183 55.259 -0.076 RESID 48 (A): CB 19.422 19.422 18.309 1.113 RESID 48 (A): H 7.802 7.802 7.971 -0.169 RESID 49 (L): N 121.199 121.199 119.157 2.042 RESID 49 (L): HA 4.223 4.223 4.026 0.197 RESID 49 (L): C 178.192 178.192 179.470 -1.278 RESID 49 (L): CA 58.561 58.561 58.405 0.156 RESID 49 (L): CB 42.451 42.451 41.009 1.442 RESID 49 (L): H 8.802 8.802 8.263 0.539 RESID 50 (E): N 119.782 119.782 118.696 1.086 RESID 50 (E): HA 3.490 3.490 4.344 -0.854 RESID 50 (E): C 180.303 180.303 179.540 0.763 RESID 50 (E): CA 59.851 59.851 59.805 0.046 RESID 50 (E): CB 31.108 31.108 29.519 1.589 RESID 50 (E): H 8.762 8.762 8.382 0.380 RESID 51 (E): N 116.902 116.902 119.361 -2.459 RESID 51 (E): HA 4.052 4.052 4.084 -0.032 RESID 51 (E): C 178.334 178.334 178.748 -0.414 RESID 51 (E): CA 58.618 58.618 58.720 -0.102 RESID 51 (E): CB 30.082 30.082 29.468 0.614 RESID 51 (E): H 7.953 7.953 7.856 0.097 RESID 52 (Y): N 119.999 119.999 117.441 2.558 RESID 52 (Y): HA 3.882 3.882 4.319 -0.437 RESID 52 (Y): C 177.384 177.384 178.026 -0.642 RESID 52 (Y): CA 61.600 61.600 60.795 0.805 RESID 52 (Y): CB 39.645 39.645 38.755 0.890 RESID 52 (Y): H 8.078 8.078 7.937 0.141 RESID 53 (F): N 113.650 113.650 115.327 -1.677 RESID 53 (F): HA 4.186 4.186 4.206 -0.020 RESID 53 (F): C 174.485 174.485 175.310 -0.825 RESID 53 (F): CA 59.244 59.244 58.998 0.245 RESID 53 (F): CB 40.040 40.040 38.394 1.646 RESID 53 (F): H 8.244 8.244 7.975 0.269 RESID 54 (D): N 119.712 119.712 118.473 1.239 RESID 54 (D): HA 4.380 4.380 4.402 -0.022 RESID 54 (D): C 174.118 174.118 175.170 -1.052 RESID 54 (D): CA 54.863 54.863 55.048 -0.185 RESID 54 (D): CB 39.156 39.156 39.655 -0.499 RESID 54 (D): H 7.596 7.596 7.712 -0.116 RESID 55 (F): N 113.804 113.804 116.474 -2.670 RESID 55 (F): HA 5.075 5.075 5.024 0.051 RESID 55 (F): C 174.384 174.384 174.053 0.331 RESID 55 (F): CA 54.436 54.436 55.169 -0.733 RESID 55 (F): CB 40.630 40.630 40.158 0.472 RESID 55 (F): H 7.725 7.725 7.800 -0.075 RESID 56 (S): N 114.319 114.319 116.450 -2.131 RESID 56 (S): HA 5.149 5.149 4.976 0.173 RESID 56 (S): C 174.100 174.100 173.178 0.922 RESID 56 (S): CA 56.800 56.800 56.501 0.299 RESID 56 (S): CB 65.011 65.011 63.969 1.042 RESID 56 (S): H 8.727 8.727 8.430 0.297 RESID 57 (V): N 128.316 128.316 128.947 -0.631 RESID 57 (V): HA 4.244 4.244 3.570 0.674 RESID 57 (V): C 175.637 175.637 175.097 0.540 RESID 57 (V): CA 61.754 61.754 62.743 -0.989 RESID 57 (V): CB 32.873 32.873 31.461 1.412 RESID 57 (V): H 10.222 10.222 8.568 1.654 RESID 58 (D): N 130.058 130.058 127.044 3.014 RESID 58 (D): HA 4.846 4.846 4.508 0.338 RESID 58 (D): C 177.205 177.205 176.981 0.224 RESID 58 (D): CA 53.476 53.476 54.349 -0.873 RESID 58 (D): CB 42.665 42.665 43.079 -0.414 RESID 58 (D): H 9.396 9.396 7.922 1.474 RESID 59 (D): N 122.564 122.564 125.352 -2.788 RESID 59 (D): HA 4.280 4.280 4.304 -0.024 RESID 59 (D): C 177.291 177.291 177.654 -0.363 RESID 59 (D): CA 57.460 57.460 57.182 0.278 RESID 59 (D): CB 40.730 40.730 41.075 -0.345 RESID 59 (D): H 8.696 8.696 8.802 -0.106 RESID 60 (D): N 115.817 115.817 118.407 -2.590 RESID 60 (D): HA 4.559 4.559 4.522 0.037 RESID 60 (D): C 176.939 176.939 177.398 -0.459 RESID 60 (D): CA 54.861 54.861 56.080 -1.219 RESID 60 (D): CB 40.415 40.415 41.155 -0.740 RESID 60 (D): H 8.460 8.460 7.998 0.462 RESID 61 (E): N 118.478 118.478 116.790 1.688 RESID 61 (E): HA 4.301 4.301 4.424 -0.123 RESID 61 (E): C 175.841 175.841 176.378 -0.537 RESID 61 (E): CA 57.304 57.304 56.556 0.748 RESID 61 (E): CB 31.491 31.491 30.580 0.911 RESID 61 (E): H 7.903 7.903 7.721 0.182 RESID 62 (I): N 117.759 117.759 121.595 -3.836 RESID 62 (I): HA 4.165 4.165 3.821 0.344 RESID 62 (I): C 174.069 174.069 175.104 -1.035 RESID 62 (I): CA 59.494 59.494 61.837 -2.343 RESID 62 (I): CB 39.135 39.135 37.048 2.087 RESID 62 (I): H 7.396 7.396 7.140 0.256 RESID 63 (S): N 119.980 119.980 121.503 -1.523 RESID 63 (S): HA 4.789 4.789 4.735 0.054 RESID 63 (S): CA 56.772 56.772 56.361 0.411 RESID 63 (S): CB 66.916 66.916 66.129 0.787 RESID 63 (S): H 8.384 8.384 8.073 0.311 RESID 64 (A): HA 4.027 4.027 4.309 -0.281 RESID 64 (A): C 180.211 180.211 179.515 0.696 RESID 64 (A): CA 55.501 55.501 54.842 0.659 RESID 64 (A): CB 18.010 18.010 18.772 -0.762 RESID 65 (Q): N 116.123 116.123 115.653 0.470 RESID 65 (Q): HA 4.065 4.065 4.190 -0.125 RESID 65 (Q): C 178.564 178.564 178.157 0.407 RESID 65 (Q): CA 58.739 58.739 57.241 1.498 RESID 65 (Q): CB 28.443 28.443 27.718 0.725 RESID 65 (Q): H 7.990 7.990 7.971 0.019 RESID 66 (T): N 119.153 119.153 117.627 1.526 RESID 66 (T): HA 3.631 3.631 3.953 -0.322 RESID 66 (T): C 174.748 174.748 174.641 0.107 RESID 66 (T): CA 66.591 66.591 66.150 0.441 RESID 66 (T): CB 68.702 68.702 68.411 0.291 RESID 66 (T): H 7.738 7.738 7.580 0.158 RESID 67 (F): N 115.088 115.088 115.996 -0.908 RESID 67 (F): HA 4.237 4.237 4.647 -0.410 RESID 67 (F): C 173.600 173.600 176.237 -2.637 RESID 67 (F): CA 57.522 57.522 57.333 0.189 RESID 67 (F): CB 39.706 39.706 38.258 1.448 RESID 67 (F): H 7.180 7.180 7.665 -0.485 RESID 68 (E): N 122.222 122.222 119.908 2.314 RESID 68 (E): HA 4.167 4.167 4.093 0.074 RESID 68 (E): C 178.581 178.581 176.671 1.910 RESID 68 (E): CA 60.726 60.726 59.826 0.900 RESID 68 (E): CB 30.748 30.748 29.934 0.814 RESID 68 (E): H 7.421 7.421 7.628 -0.207 RESID 69 (T): N 106.383 106.383 108.481 -2.098 RESID 69 (T): HA 5.477 5.477 4.822 0.655 RESID 69 (T): C 174.775 174.775 174.395 0.380 RESID 69 (T): CA 58.798 58.798 59.547 -0.749 RESID 69 (T): CB 74.841 74.841 72.922 1.919 RESID 69 (T): H 8.534 8.534 7.382 1.152 RESID 70 (L): N 120.326 120.326 123.085 -2.759 RESID 70 (L): HA 4.143 4.143 4.090 0.053 RESID 70 (L): C 178.174 178.174 178.170 0.004 RESID 70 (L): CA 58.266 58.266 57.951 0.315 RESID 70 (L): CB 40.870 40.870 42.014 -1.144 RESID 70 (L): H 7.991 7.991 8.694 -0.703 RESID 71 (G): N 106.588 106.588 104.903 1.685 RESID 71 (G): C 175.300 175.300 176.112 -0.812 RESID 71 (G): CA 47.337 47.337 47.403 -0.066 RESID 71 (G): H 9.019 9.019 8.543 0.476 RESID 72 (S): N 120.200 120.200 118.632 1.568 RESID 72 (S): HA 4.090 4.090 4.271 -0.181 RESID 72 (S): C 177.631 177.631 176.753 0.878 RESID 72 (S): CA 62.329 62.329 62.161 0.168 RESID 72 (S): H 8.709 8.709 7.386 1.323 RESID 73 (L): N 129.169 129.169 121.885 7.284 RESID 73 (L): HA 4.240 4.240 3.926 0.314 RESID 73 (L): C 176.439 176.439 179.039 -2.600 RESID 73 (L): CA 57.802 57.802 57.138 0.664 RESID 73 (L): CB 41.859 41.859 40.118 1.741 RESID 73 (L): H 7.800 7.800 7.498 0.302 RESID 74 (A): N 121.721 121.721 122.426 -0.705 RESID 74 (A): HA 3.989 3.989 4.053 -0.064 RESID 74 (A): C 180.456 180.456 180.012 0.444 RESID 74 (A): CA 55.702 55.702 55.245 0.457 RESID 74 (A): CB 17.716 17.716 18.393 -0.677 RESID 74 (A): H 8.612 8.612 8.116 0.496 RESID 75 (L): N 122.095 122.095 119.322 2.773 RESID 75 (L): HA 4.057 4.057 4.024 0.033 RESID 75 (L): C 178.805 178.805 179.303 -0.498 RESID 75 (L): CA 57.769 57.769 57.969 -0.200 RESID 75 (L): CB 41.822 41.822 40.564 1.258 RESID 75 (L): H 8.777 8.777 7.914 0.863 RESID 76 (F): N 122.741 122.741 117.520 5.221 RESID 76 (F): HA 4.262 4.262 3.884 0.378 RESID 76 (F): C 176.878 176.878 178.204 -1.326 RESID 76 (F): CA 61.232 61.232 62.238 -1.006 RESID 76 (F): CB 38.549 38.549 38.234 0.315 RESID 76 (F): H 7.889 7.889 7.965 -0.076 RESID 77 (V): N 119.641 119.641 115.616 4.025 RESID 77 (V): HA 2.778 2.778 3.781 -1.003 RESID 77 (V): C 176.414 176.414 177.684 -1.270 RESID 77 (V): CA 66.968 66.968 65.536 1.432 RESID 77 (V): CB 31.186 31.186 30.750 0.436 RESID 77 (V): H 7.599 7.599 8.324 -0.725 RESID 78 (E): N 118.850 118.850 122.019 -3.169 RESID 78 (E): HA 3.773 3.773 4.255 -0.482 RESID 78 (E): C 179.007 179.007 179.256 -0.249 RESID 78 (E): CA 59.540 59.540 59.428 0.112 RESID 78 (E): CB 29.778 29.778 28.967 0.811 RESID 78 (E): H 7.740 7.740 8.264 -0.524 RESID 79 (H): N 120.328 120.328 117.908 2.420 RESID 79 (H): HA 4.201 4.201 4.073 0.128 RESID 79 (H): C 178.242 178.242 177.382 0.860 RESID 79 (H): CA 59.238 59.238 58.431 0.807 RESID 79 (H): CB 29.938 29.938 29.899 0.039 RESID 79 (H): H 8.354 8.354 8.021 0.333 RESID 80 (K): N 121.044 121.044 118.425 2.619 RESID 80 (K): HA 3.567 3.567 4.108 -0.541 RESID 80 (K): C 179.199 179.199 179.410 -0.211 RESID 80 (K): CA 56.987 56.987 58.827 -1.840 RESID 80 (K): CB 30.176 30.176 32.238 -2.062 RESID 80 (K): H 7.908 7.908 7.820 0.088 RESID 81 (L): N 118.698 118.698 118.258 0.440 RESID 81 (L): HA 4.158 4.158 4.489 -0.331 RESID 81 (L): C 178.593 178.593 178.693 -0.100 RESID 81 (L): CA 56.396 56.396 55.710 0.686 RESID 81 (L): CB 42.309 42.309 40.471 1.838 RESID 81 (L): H 7.784 7.784 7.766 0.018 RESID 82 (S): N 114.826 114.826 113.146 1.680 RESID 82 (S): HA 4.358 4.358 4.446 -0.088 RESID 82 (S): C 174.810 174.810 174.483 0.327 RESID 82 (S): CA 59.567 59.567 59.330 0.237 RESID 82 (S): CB 63.859 63.859 63.305 0.554 RESID 82 (S): H 7.738 7.738 7.690 0.048 N HA C CA CB H RESID 3 (H): -2.582 0.556 -2.182 -2.524 0.482 -0.273 RESID 4 (L): 2.328 -0.423 -0.643 1.412 1.150 -0.746 RESID 5 (E): -1.338 -0.085 -0.316 0.397 -0.502 0.747 RESID 6 (A): -0.216 -0.023 0.462 0.440 0.675 0.557 RESID 7 (V): -2.577 -0.114 -0.658 0.391 -0.250 0.350 RESID 8 (R): 2.696 -0.367 -0.608 1.233 1.225 0.414 RESID 9 (N): -0.666 -0.259 0.059 0.279 -0.649 0.191 RESID 10 (I): 2.447 0.228 0.274 0.091 0.737 0.404 RESID 11 (L): 0.047 -0.165 -0.416 0.640 0.740 0.155 RESID 12 (G): -2.238 ----- -0.346 0.858 ----- 0.143 RESID 13 (D): 0.664 0.003 0.864 0.269 -0.201 0.300 RESID 14 (V): 0.982 -0.219 0.141 0.568 0.160 0.691 RESID 15 (L): -1.387 -0.125 -0.637 -0.086 -0.090 -0.109 RESID 16 (N): 0.553 0.061 0.505 -0.065 -0.548 -0.051 RESID 17 (L): -4.251 -0.197 0.335 -0.276 0.862 0.144 RESID 18 (G): 2.098 ----- ----- -0.415 ----- 0.856 RESID 19 (E): ----- -0.156 0.075 1.305 -0.908 ----- RESID 20 (R): -2.014 0.015 1.098 -0.387 -0.252 0.159 RESID 21 (K): 4.832 -0.314 -0.941 0.259 0.315 -0.512 RESID 22 (H): -1.652 -0.176 0.519 -0.206 -0.787 -0.637 RESID 23 (T): -6.036 0.158 -0.392 -0.990 0.415 -0.107 RESID 24 (L): 2.446 -0.342 1.379 1.389 0.157 -0.233 RESID 25 (T): 2.752 -0.051 -0.315 -0.268 1.115 1.475 RESID 26 (A): 0.007 -0.321 ----- 0.093 0.283 0.630 RESID 27 (S): ----- 0.096 -0.019 0.027 1.185 ----- RESID 28 (S): 4.581 -0.122 -0.944 2.407 -0.495 0.676 RESID 29 (V): 0.786 0.086 0.962 -0.013 -0.326 0.130 RESID 30 (L): 0.899 0.224 -0.835 -1.093 -1.738 -0.424 RESID 31 (L): 2.613 0.183 -0.734 0.715 0.185 0.147 RESID 32 (G): 0.836 ----- -1.071 -0.218 ----- -0.034 RESID 33 (N): -2.620 0.194 -2.021 -0.749 1.994 -0.053 RESID 34 (I): -2.395 0.177 ----- -0.264 1.822 -0.145 RESID 35 (P): ----- -0.224 1.261 0.979 -0.218 ----- RESID 36 (E): -0.146 -0.346 0.474 3.319 0.345 1.003 RESID 37 (L): -2.542 0.033 -2.414 -2.093 0.360 0.303 RESID 38 (D): 1.432 -0.097 -0.966 -1.669 -2.565 -0.038 RESID 39 (S): -1.696 -0.225 -0.829 -0.097 2.542 0.111 RESID 40 (M): 0.636 0.072 -0.398 0.462 1.250 -0.624 RESID 41 (A): 2.392 0.050 0.323 0.370 2.013 0.266 RESID 42 (V): 2.591 -0.342 -0.096 1.679 0.008 0.549 RESID 43 (V): -2.768 0.092 0.388 0.153 0.346 -0.400 RESID 44 (N): 1.393 0.083 0.626 -0.346 -0.503 -0.055 RESID 45 (V): 6.780 -0.254 -0.648 1.262 -0.109 1.223 RESID 46 (I): -1.221 0.049 -0.143 -0.186 -1.419 0.772 RESID 47 (T): -0.943 0.274 -0.164 -0.875 0.709 0.610 RESID 48 (A): 0.083 0.110 1.798 -0.076 1.113 -0.169 RESID 49 (L): 2.042 0.197 -1.278 0.156 1.442 0.539 RESID 50 (E): 1.086 -0.854 0.763 0.046 1.589 0.380 RESID 51 (E): -2.459 -0.032 -0.414 -0.102 0.614 0.097 RESID 52 (Y): 2.558 -0.437 -0.642 0.805 0.890 0.141 RESID 53 (F): -1.677 -0.020 -0.825 0.245 1.646 0.269 RESID 54 (D): 1.239 -0.022 -1.052 -0.185 -0.499 -0.116 RESID 55 (F): -2.670 0.051 0.331 -0.733 0.472 -0.075 RESID 56 (S): -2.131 0.173 0.922 0.299 1.042 0.297 RESID 57 (V): -0.631 0.674 0.540 -0.989 1.412 1.654 RESID 58 (D): 3.014 0.338 0.224 -0.873 -0.414 1.474 RESID 59 (D): -2.788 -0.024 -0.363 0.278 -0.345 -0.106 RESID 60 (D): -2.590 0.037 -0.459 -1.219 -0.740 0.462 RESID 61 (E): 1.688 -0.123 -0.537 0.748 0.911 0.182 RESID 62 (I): -3.836 0.344 -1.035 -2.343 2.087 0.256 RESID 63 (S): -1.523 0.054 ----- 0.411 0.787 0.311 RESID 64 (A): ----- -0.281 0.696 0.659 -0.762 ----- RESID 65 (Q): 0.470 -0.125 0.407 1.498 0.725 0.019 RESID 66 (T): 1.526 -0.322 0.107 0.441 0.291 0.158 RESID 67 (F): -0.908 -0.410 -2.637 0.189 1.448 -0.485 RESID 68 (E): 2.314 0.074 1.910 0.900 0.814 -0.207 RESID 69 (T): -2.098 0.655 0.380 -0.749 1.919 1.152 RESID 70 (L): -2.759 0.053 0.004 0.315 -1.144 -0.703 RESID 71 (G): 1.685 ----- -0.812 -0.066 ----- 0.476 RESID 72 (S): 1.568 -0.181 0.878 0.168 ----- 1.323 RESID 73 (L): 7.284 0.314 -2.600 0.664 1.741 0.302 RESID 74 (A): -0.705 -0.064 0.444 0.457 -0.677 0.496 RESID 75 (L): 2.773 0.033 -0.498 -0.200 1.258 0.863 RESID 76 (F): 5.221 0.378 -1.326 -1.006 0.315 -0.076 RESID 77 (V): 4.025 -1.003 -1.270 1.432 0.436 -0.725 RESID 78 (E): -3.169 -0.482 -0.249 0.112 0.811 -0.524 RESID 79 (H): 2.420 0.128 0.860 0.807 0.039 0.333 RESID 80 (K): 2.619 -0.541 -0.211 -1.840 -2.062 0.088 RESID 81 (L): 0.440 -0.331 -0.100 0.686 1.838 0.018 RESID 82 (S): 1.680 -0.088 0.327 0.237 0.554 0.048 DATA CS_STAT_INFO N RMS: 2.566 ppm Count: 77 Average Difference: -0.322 +/- 2.562 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 85 Average Difference: 0.029 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.935 ppm Count: 77 Average Difference: 0.200 +/- 0.919 ppm DATA CS_STAT_INFO CA RMS: 0.959 ppm Count: 81 Average Difference: -0.125 +/- 0.957 ppm DATA CS_STAT_INFO CB RMS: 1.069 ppm Count: 76 Average Difference: -0.374 +/- 1.008 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 77 Average Difference: -0.208 +/- 0.528 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.730 121.730 126.111 -4.381 RESID 2 (Q): HA 3.962 3.962 3.862 0.100 RESID 2 (Q): C 177.291 177.291 177.697 -0.406 RESID 2 (Q): CA 58.391 58.391 58.729 -0.338 RESID 2 (Q): CB 28.710 28.710 27.957 0.753 RESID 2 (Q): H 8.511 8.511 8.977 -0.466 RESID 3 (H): N 116.878 116.878 119.945 -3.067 RESID 3 (H): HA 5.103 5.103 4.477 0.626 RESID 3 (H): C 175.501 175.501 177.733 -2.232 RESID 3 (H): CA 56.347 56.347 58.684 -2.337 RESID 3 (H): CB 30.627 30.627 30.079 0.548 RESID 3 (H): H 8.216 8.216 8.241 -0.025 RESID 4 (L): N 121.540 121.540 119.464 2.076 RESID 4 (L): HA 3.693 3.693 4.087 -0.394 RESID 4 (L): C 177.649 177.649 178.411 -0.762 RESID 4 (L): CA 59.703 59.703 58.236 1.468 RESID 4 (L): CB 42.335 42.335 41.559 0.776 RESID 4 (L): H 7.447 7.447 8.516 -1.069 RESID 5 (E): N 118.441 118.441 120.151 -1.710 RESID 5 (E): HA 3.891 3.891 3.959 -0.068 RESID 5 (E): C 178.162 178.162 178.252 -0.090 RESID 5 (E): CA 59.622 59.622 59.204 0.418 RESID 5 (E): CB 29.077 29.077 29.140 -0.063 RESID 5 (E): H 8.561 8.561 7.791 0.770 RESID 6 (A): N 122.005 122.005 121.045 0.960 RESID 6 (A): HA 4.132 4.132 4.226 -0.094 RESID 6 (A): C 180.421 180.421 180.129 0.292 RESID 6 (A): CA 55.279 55.279 54.690 0.589 RESID 6 (A): CB 18.766 18.766 18.198 0.568 RESID 6 (A): H 8.205 8.205 7.630 0.575 RESID 7 (V): N 116.985 116.985 120.118 -3.133 RESID 7 (V): HA 3.509 3.509 3.682 -0.173 RESID 7 (V): C 177.034 177.034 177.662 -0.628 RESID 7 (V): CA 67.363 67.363 67.715 -0.352 RESID 7 (V): CB 31.439 31.439 31.643 -0.204 RESID 7 (V): H 8.392 8.392 7.999 0.393 RESID 8 (R): N 121.674 121.674 119.108 2.566 RESID 8 (R): HA 3.664 3.664 4.016 -0.352 RESID 8 (R): C 177.810 177.810 178.390 -0.580 RESID 8 (R): CA 60.525 60.525 59.232 1.293 RESID 8 (R): CB 30.666 30.666 29.356 1.310 RESID 8 (R): H 8.784 8.784 8.416 0.368 RESID 9 (N): N 118.102 118.102 118.637 -0.535 RESID 9 (N): HA 4.284 4.284 4.468 -0.184 RESID 9 (N): C 177.890 177.890 177.280 0.610 RESID 9 (N): CA 56.254 56.254 56.633 -0.379 RESID 9 (N): CB 37.588 37.588 38.422 -0.834 RESID 9 (N): H 8.144 8.144 7.905 0.239 RESID 10 (I): N 123.614 123.614 120.309 3.305 RESID 10 (I): HA 3.792 3.792 3.495 0.297 RESID 10 (I): C 177.810 177.810 177.742 0.068 RESID 10 (I): CA 65.258 65.258 65.157 0.101 RESID 10 (I): CB 38.734 38.734 37.965 0.769 RESID 10 (I): H 8.137 8.137 7.741 0.396 RESID 11 (L): N 119.797 119.797 119.807 -0.010 RESID 11 (L): HA 3.786 3.786 3.969 -0.183 RESID 11 (L): C 179.039 179.039 179.475 -0.436 RESID 11 (L): CA 58.710 58.710 57.964 0.746 RESID 11 (L): CB 42.076 42.076 41.350 0.726 RESID 11 (L): H 8.637 8.637 8.446 0.191 RESID 12 (G): N 103.682 103.682 105.697 -2.015 RESID 12 (G): C 175.242 175.242 175.612 -0.370 RESID 12 (G): CA 47.718 47.718 46.940 0.778 RESID 12 (G): H 8.513 8.513 8.311 0.202 RESID 13 (D): N 122.235 122.235 121.207 1.028 RESID 13 (D): HA 4.585 4.585 4.592 -0.007 RESID 13 (D): C 179.013 179.013 177.836 1.177 RESID 13 (D): CA 56.916 56.916 56.344 0.572 RESID 13 (D): CB 41.046 41.046 41.299 -0.253 RESID 13 (D): H 7.968 7.968 7.736 0.232 RESID 14 (V): N 120.841 120.841 120.298 0.543 RESID 14 (V): HA 3.677 3.677 3.908 -0.231 RESID 14 (V): C 177.797 177.797 177.777 0.020 RESID 14 (V): CA 66.004 66.004 65.563 0.441 RESID 14 (V): CB 32.232 32.232 32.312 -0.080 RESID 14 (V): H 8.765 8.765 8.081 0.684 RESID 15 (L): N 114.630 114.630 115.491 -0.861 RESID 15 (L): HA 4.281 4.281 4.321 -0.040 RESID 15 (L): C 175.483 175.483 176.733 -1.250 RESID 15 (L): CA 54.170 54.170 54.828 -0.658 RESID 15 (L): CB 40.694 40.694 41.219 -0.525 RESID 15 (L): H 7.942 7.942 7.958 -0.016 RESID 16 (N): N 116.887 116.887 116.967 -0.080 RESID 16 (N): HA 4.534 4.534 4.608 -0.074 RESID 16 (N): C 175.668 175.668 174.994 0.674 RESID 16 (N): CA 53.920 53.920 53.874 0.046 RESID 16 (N): CB 36.858 36.858 37.550 -0.691 RESID 16 (N): H 7.561 7.561 7.825 -0.264 RESID 17 (L): N 114.676 114.676 119.420 -4.744 RESID 17 (L): HA 4.070 4.070 4.345 -0.275 RESID 17 (L): C 178.415 178.415 177.822 0.593 RESID 17 (L): CA 55.744 55.744 55.428 0.316 RESID 17 (L): CB 43.276 43.276 41.572 1.704 RESID 17 (L): H 8.233 8.233 8.224 0.009 RESID 18 (G): N 109.665 109.665 106.961 2.704 RESID 18 (G): CA 46.305 46.305 46.996 -0.691 RESID 18 (G): H 8.678 8.678 8.135 0.543 RESID 19 (E): HA 4.128 4.128 4.312 -0.184 RESID 19 (E): C 178.328 178.328 178.931 -0.603 RESID 19 (E): CA 58.264 58.264 57.422 0.842 RESID 19 (E): CB 29.080 29.080 29.418 -0.338 RESID 20 (R): N 118.936 118.936 121.894 -2.958 RESID 20 (R): HA 4.175 4.175 4.191 -0.016 RESID 20 (R): C 178.912 178.912 177.676 1.236 RESID 20 (R): CA 58.237 58.237 58.406 -0.169 RESID 20 (R): CB 30.056 30.056 30.330 -0.274 RESID 20 (R): H 7.979 7.979 8.348 -0.368 RESID 21 (K): N 119.087 119.087 115.576 3.511 RESID 21 (K): HA 3.748 3.748 4.054 -0.306 RESID 21 (K): C 176.559 176.559 177.685 -1.126 RESID 21 (K): CA 59.098 59.098 58.701 0.397 RESID 21 (K): CB 31.981 31.981 31.336 0.645 RESID 21 (K): H 7.719 7.719 8.293 -0.574 RESID 22 (H): N 115.571 115.571 116.437 -0.866 RESID 22 (H): HA 4.428 4.428 4.486 -0.058 RESID 22 (H): C 176.288 176.288 175.693 0.595 RESID 22 (H): CA 57.784 57.784 58.302 -0.518 RESID 22 (H): CB 30.470 30.470 30.242 0.228 RESID 22 (H): H 7.124 7.124 7.766 -0.642 RESID 23 (T): N 107.890 107.890 113.061 -5.171 RESID 23 (T): HA 4.355 4.355 4.287 0.068 RESID 23 (T): C 174.650 174.650 174.748 -0.098 RESID 23 (T): CA 61.627 61.627 62.350 -0.723 RESID 23 (T): CB 69.475 69.475 69.766 -0.292 RESID 23 (T): H 7.441 7.441 7.502 -0.061 RESID 24 (L): N 121.435 121.435 120.412 1.023 RESID 24 (L): HA 4.623 4.623 4.784 -0.161 RESID 24 (L): C 176.537 176.537 175.703 0.834 RESID 24 (L): CA 54.590 54.590 53.868 0.722 RESID 24 (L): CB 43.117 43.117 42.780 0.337 RESID 24 (L): H 7.059 7.059 7.378 -0.319 RESID 25 (T): N 116.104 116.104 114.671 1.433 RESID 25 (T): HA 4.605 4.605 4.514 0.091 RESID 25 (T): C 175.526 175.526 175.438 0.088 RESID 25 (T): CA 59.878 59.878 59.886 -0.008 RESID 25 (T): CB 71.752 71.752 71.293 0.459 RESID 25 (T): H 9.432 9.432 7.887 1.545 RESID 26 (A): N 122.234 122.234 120.936 1.298 RESID 26 (A): HA 3.809 3.809 4.149 -0.340 RESID 26 (A): CA 55.593 55.593 55.009 0.584 RESID 26 (A): CB 18.654 18.654 18.400 0.254 RESID 26 (A): H 9.142 9.142 8.586 0.556 RESID 27 (S): HA 4.448 4.448 4.309 0.139 RESID 27 (S): C 174.637 174.637 175.040 -0.403 RESID 27 (S): CA 58.348 58.348 58.928 -0.580 RESID 27 (S): CB 63.704 63.704 63.189 0.515 RESID 28 (S): N 122.032 122.032 120.319 1.713 RESID 28 (S): HA 4.269 4.269 4.381 -0.112 RESID 28 (S): C 172.904 172.904 173.973 -1.069 RESID 28 (S): CA 60.846 60.846 58.781 2.065 RESID 28 (S): CB 63.063 63.063 63.746 -0.683 RESID 28 (S): H 8.157 8.157 7.633 0.524 RESID 29 (V): N 127.079 127.079 125.191 1.888 RESID 29 (V): HA 4.342 4.342 4.116 0.226 RESID 29 (V): C 176.612 176.612 175.630 0.982 RESID 29 (V): CA 62.448 62.448 63.682 -1.234 RESID 29 (V): CB 32.225 32.225 32.260 -0.035 RESID 29 (V): H 8.505 8.505 8.548 -0.043 RESID 30 (L): N 126.014 126.014 122.561 3.453 RESID 30 (L): HA 4.795 4.795 4.625 0.170 RESID 30 (L): C 176.569 176.569 177.476 -0.907 RESID 30 (L): CA 54.532 54.532 55.275 -0.743 RESID 30 (L): CB 41.004 41.004 43.435 -2.432 RESID 30 (L): H 7.954 7.954 8.272 -0.318 RESID 31 (L): N 122.601 122.601 119.613 2.988 RESID 31 (L): HA 4.086 4.086 3.941 0.145 RESID 31 (L): C 177.683 177.683 177.943 -0.260 RESID 31 (L): CA 57.374 57.374 56.534 0.840 RESID 31 (L): CB 41.819 41.819 41.137 0.682 RESID 31 (L): H 7.777 7.777 7.558 0.219 RESID 32 (G): N 114.941 114.941 113.864 1.077 RESID 32 (G): C 173.612 173.612 174.768 -1.156 RESID 32 (G): CA 45.558 45.558 45.628 -0.070 RESID 32 (G): H 9.121 9.121 8.943 0.178 RESID 33 (N): N 117.901 117.901 121.334 -3.433 RESID 33 (N): HA 4.930 4.930 4.761 0.169 RESID 33 (N): C 174.458 174.458 175.985 -1.527 RESID 33 (N): CA 53.819 53.819 54.256 -0.437 RESID 33 (N): CB 41.547 41.547 39.487 2.060 RESID 33 (N): H 7.789 7.789 7.819 -0.030 RESID 34 (I): N 120.163 120.163 121.844 -1.681 RESID 34 (I): HA 4.537 4.537 4.490 0.047 RESID 34 (I): CA 58.001 58.001 57.541 0.459 RESID 34 (I): CB 38.093 38.093 36.593 1.500 RESID 34 (I): H 7.703 7.703 8.006 -0.303 RESID 35 (P): HA 4.173 4.173 4.510 -0.337 RESID 35 (P): C 177.969 177.969 176.570 1.399 RESID 35 (P): CA 65.276 65.276 64.051 1.225 RESID 35 (P): CB 31.934 31.934 32.031 -0.097 RESID 36 (E): N 116.701 116.701 117.186 -0.485 RESID 36 (E): HA 3.972 3.972 4.335 -0.363 RESID 36 (E): C 176.612 176.612 175.933 0.679 RESID 36 (E): CA 59.347 59.347 55.798 3.549 RESID 36 (E): CB 29.832 29.832 29.359 0.473 RESID 36 (E): H 9.581 9.581 8.642 0.939 RESID 37 (L): N 121.189 121.189 123.829 -2.640 RESID 37 (L): HA 4.312 4.312 4.327 -0.015 RESID 37 (L): C 173.353 173.353 175.437 -2.084 RESID 37 (L): CA 53.278 53.278 54.380 -1.102 RESID 37 (L): CB 40.999 40.999 41.576 -0.577 RESID 37 (L): H 7.560 7.560 7.286 0.274 RESID 38 (D): N 126.468 126.468 124.965 1.503 RESID 38 (D): HA 4.715 4.715 4.679 0.036 RESID 38 (D): C 175.828 175.828 177.190 -1.362 RESID 38 (D): CA 51.920 51.920 53.393 -1.473 RESID 38 (D): CB 41.556 41.556 43.874 -2.318 RESID 38 (D): H 7.527 7.527 7.667 -0.140 RESID 39 (S): N 113.128 113.128 117.488 -4.360 RESID 39 (S): HA 4.019 4.019 4.148 -0.129 RESID 39 (S): C 175.854 175.854 176.572 -0.718 RESID 39 (S): CA 61.276 61.276 61.379 -0.103 RESID 39 (S): CB 65.520 65.520 62.953 2.567 RESID 39 (S): H 8.623 8.623 8.412 0.211 RESID 40 (M): N 121.706 121.706 118.656 3.050 RESID 40 (M): HA 4.303 4.303 4.245 0.058 RESID 40 (M): C 177.755 177.755 178.253 -0.498 RESID 40 (M): CA 57.714 57.714 56.562 1.152 RESID 40 (M): CB 32.386 32.386 31.365 1.021 RESID 40 (M): H 7.802 7.802 8.105 -0.303 RESID 41 (A): N 124.277 124.277 121.523 2.754 RESID 41 (A): HA 4.171 4.171 4.159 0.012 RESID 41 (A): C 179.893 179.893 179.425 0.468 RESID 41 (A): CA 55.101 55.101 54.670 0.431 RESID 41 (A): CB 19.656 19.656 18.017 1.639 RESID 41 (A): H 8.295 8.295 7.897 0.398 RESID 42 (V): N 118.186 118.186 116.056 2.130 RESID 42 (V): HA 2.993 2.993 3.559 -0.566 RESID 42 (V): C 177.327 177.327 177.433 -0.106 RESID 42 (V): CA 67.312 67.312 65.698 1.614 RESID 42 (V): CB 31.192 31.192 31.326 -0.134 RESID 42 (V): H 8.019 8.019 7.642 0.377 RESID 43 (V): N 118.361 118.361 120.413 -2.052 RESID 43 (V): HA 3.564 3.564 3.565 -0.001 RESID 43 (V): C 178.520 178.520 178.483 0.037 RESID 43 (V): CA 66.557 66.557 65.627 0.930 RESID 43 (V): CB 31.500 31.500 30.426 1.074 RESID 43 (V): H 6.942 6.942 7.456 -0.514 RESID 44 (N): N 119.476 119.476 119.062 0.414 RESID 44 (N): HA 4.562 4.562 4.477 0.085 RESID 44 (N): C 178.760 178.760 178.148 0.612 RESID 44 (N): CA 55.836 55.836 56.324 -0.488 RESID 44 (N): CB 37.807 37.807 38.213 -0.406 RESID 44 (N): H 7.789 7.789 7.900 -0.111 RESID 45 (V): N 124.029 124.029 116.410 7.619 RESID 45 (V): HA 3.618 3.618 3.909 -0.291 RESID 45 (V): C 177.100 177.100 177.924 -0.824 RESID 45 (V): CA 67.366 67.366 65.887 1.479 RESID 45 (V): CB 31.460 31.460 31.603 -0.143 RESID 45 (V): H 9.055 9.055 7.633 1.422 RESID 46 (I): N 121.006 121.006 122.120 -1.114 RESID 46 (I): HA 3.788 3.788 3.698 0.090 RESID 46 (I): C 177.871 177.871 178.093 -0.222 RESID 46 (I): CA 65.262 65.262 65.714 -0.452 RESID 46 (I): CB 36.167 36.167 37.594 -1.427 RESID 46 (I): H 8.509 8.509 7.851 0.658 RESID 47 (T): N 116.096 116.096 116.558 -0.462 RESID 47 (T): HA 4.391 4.391 3.898 0.493 RESID 47 (T): C 176.365 176.365 176.285 0.080 RESID 47 (T): CA 66.256 66.256 67.150 -0.894 RESID 47 (T): CB 69.098 69.098 68.700 0.398 RESID 47 (T): H 8.512 8.512 7.874 0.638 RESID 48 (A): N 123.948 123.948 124.472 -0.524 RESID 48 (A): HA 4.303 4.303 4.242 0.061 RESID 48 (A): C 181.452 181.452 179.568 1.884 RESID 48 (A): CA 55.183 55.183 55.338 -0.155 RESID 48 (A): CB 19.422 19.422 18.310 1.112 RESID 48 (A): H 7.802 7.802 8.008 -0.206 RESID 49 (L): N 121.199 121.199 119.446 1.753 RESID 49 (L): HA 4.223 4.223 4.043 0.180 RESID 49 (L): C 178.192 178.192 179.456 -1.264 RESID 49 (L): CA 58.561 58.561 58.181 0.380 RESID 49 (L): CB 42.451 42.451 40.854 1.597 RESID 49 (L): H 8.802 8.802 8.193 0.609 RESID 50 (E): N 119.782 119.782 118.652 1.130 RESID 50 (E): HA 3.490 3.490 4.129 -0.639 RESID 50 (E): C 180.303 180.303 179.384 0.919 RESID 50 (E): CA 59.851 59.851 59.211 0.641 RESID 50 (E): CB 31.108 31.108 29.036 2.072 RESID 50 (E): H 8.762 8.762 8.043 0.719 RESID 51 (E): N 116.902 116.902 118.781 -1.879 RESID 51 (E): HA 4.052 4.052 4.076 -0.024 RESID 51 (E): C 178.334 178.334 179.261 -0.927 RESID 51 (E): CA 58.618 58.618 58.601 0.017 RESID 51 (E): CB 30.082 30.082 29.214 0.868 RESID 51 (E): H 7.953 7.953 7.740 0.213 RESID 52 (Y): N 119.999 119.999 116.986 3.013 RESID 52 (Y): HA 3.882 3.882 4.405 -0.523 RESID 52 (Y): C 177.384 177.384 178.304 -0.920 RESID 52 (Y): CA 61.600 61.600 60.993 0.607 RESID 52 (Y): CB 39.645 39.645 38.839 0.806 RESID 52 (Y): H 8.078 8.078 8.039 0.039 RESID 53 (F): N 113.650 113.650 115.456 -1.806 RESID 53 (F): HA 4.186 4.186 4.569 -0.383 RESID 53 (F): C 174.485 174.485 175.546 -1.061 RESID 53 (F): CA 59.244 59.244 58.824 0.420 RESID 53 (F): CB 40.040 40.040 39.194 0.846 RESID 53 (F): H 8.244 8.244 8.246 -0.002 RESID 54 (D): N 119.712 119.712 117.758 1.954 RESID 54 (D): HA 4.380 4.380 4.543 -0.163 RESID 54 (D): C 174.118 174.118 175.385 -1.267 RESID 54 (D): CA 54.863 54.863 55.703 -0.840 RESID 54 (D): CB 39.156 39.156 39.145 0.011 RESID 54 (D): H 7.596 7.596 8.091 -0.495 RESID 55 (F): N 113.804 113.804 116.081 -2.277 RESID 55 (F): HA 5.075 5.075 5.033 0.042 RESID 55 (F): C 174.384 174.384 173.513 0.871 RESID 55 (F): CA 54.436 54.436 55.579 -1.143 RESID 55 (F): CB 40.630 40.630 40.633 -0.003 RESID 55 (F): H 7.725 7.725 8.142 -0.417 RESID 56 (S): N 114.319 114.319 113.881 0.438 RESID 56 (S): HA 5.149 5.149 4.763 0.386 RESID 56 (S): C 174.100 174.100 172.864 1.236 RESID 56 (S): CA 56.800 56.800 56.455 0.345 RESID 56 (S): CB 65.011 65.011 64.316 0.695 RESID 56 (S): H 8.727 8.727 8.221 0.506 RESID 57 (V): N 128.316 128.316 127.238 1.078 RESID 57 (V): HA 4.244 4.244 4.069 0.175 RESID 57 (V): C 175.637 175.637 175.383 0.254 RESID 57 (V): CA 61.754 61.754 62.032 -0.279 RESID 57 (V): CB 32.873 32.873 32.045 0.827 RESID 57 (V): H 10.222 10.222 8.102 2.120 RESID 58 (D): N 130.058 130.058 127.157 2.901 RESID 58 (D): HA 4.846 4.846 4.533 0.313 RESID 58 (D): C 177.205 177.205 176.790 0.415 RESID 58 (D): CA 53.476 53.476 53.990 -0.514 RESID 58 (D): CB 42.665 42.665 43.266 -0.601 RESID 58 (D): H 9.396 9.396 8.692 0.704 RESID 59 (D): N 122.564 122.564 123.317 -0.753 RESID 59 (D): HA 4.280 4.280 4.360 -0.080 RESID 59 (D): C 177.291 177.291 176.775 0.516 RESID 59 (D): CA 57.460 57.460 56.651 0.809 RESID 59 (D): CB 40.730 40.730 41.089 -0.359 RESID 59 (D): H 8.696 8.696 8.758 -0.062 RESID 60 (D): N 115.817 115.817 118.094 -2.277 RESID 60 (D): HA 4.559 4.559 4.496 0.063 RESID 60 (D): C 176.939 176.939 177.673 -0.734 RESID 60 (D): CA 54.861 54.861 56.289 -1.428 RESID 60 (D): CB 40.415 40.415 41.243 -0.828 RESID 60 (D): H 8.460 8.460 7.983 0.477 RESID 61 (E): N 118.478 118.478 118.135 0.343 RESID 61 (E): HA 4.301 4.301 4.445 -0.144 RESID 61 (E): C 175.841 175.841 176.974 -1.133 RESID 61 (E): CA 57.304 57.304 57.150 0.154 RESID 61 (E): CB 31.491 31.491 30.454 1.036 RESID 61 (E): H 7.903 7.903 7.711 0.192 RESID 62 (I): N 117.759 117.759 122.177 -4.418 RESID 62 (I): HA 4.165 4.165 3.849 0.316 RESID 62 (I): C 174.069 174.069 174.664 -0.595 RESID 62 (I): CA 59.494 59.494 62.424 -2.930 RESID 62 (I): CB 39.135 39.135 36.915 2.220 RESID 62 (I): H 7.396 7.396 7.727 -0.331 RESID 63 (S): N 119.980 119.980 121.343 -1.363 RESID 63 (S): HA 4.789 4.789 4.684 0.105 RESID 63 (S): CA 56.772 56.772 56.295 0.477 RESID 63 (S): CB 66.916 66.916 65.898 1.018 RESID 63 (S): H 8.384 8.384 7.908 0.476 RESID 64 (A): HA 4.027 4.027 4.257 -0.230 RESID 64 (A): C 180.211 180.211 179.337 0.874 RESID 64 (A): CA 55.501 55.501 54.837 0.664 RESID 64 (A): CB 18.010 18.010 18.762 -0.752 RESID 65 (Q): N 116.123 116.123 114.024 2.099 RESID 65 (Q): HA 4.065 4.065 4.346 -0.281 RESID 65 (Q): C 178.564 178.564 177.485 1.079 RESID 65 (Q): CA 58.739 58.739 57.790 0.949 RESID 65 (Q): CB 28.443 28.443 28.127 0.316 RESID 65 (Q): H 7.990 7.990 7.741 0.249 RESID 66 (T): N 119.153 119.153 114.335 4.818 RESID 66 (T): HA 3.631 3.631 3.829 -0.198 RESID 66 (T): C 174.748 174.748 174.405 0.343 RESID 66 (T): CA 66.591 66.591 64.844 1.747 RESID 66 (T): CB 68.702 68.702 68.964 -0.262 RESID 66 (T): H 7.738 7.738 7.468 0.270 RESID 67 (F): N 115.088 115.088 117.044 -1.956 RESID 67 (F): HA 4.237 4.237 4.669 -0.432 RESID 67 (F): C 173.600 173.600 176.904 -3.304 RESID 67 (F): CA 57.522 57.522 58.014 -0.492 RESID 67 (F): CB 39.706 39.706 38.772 0.934 RESID 67 (F): H 7.180 7.180 7.483 -0.303 RESID 68 (E): N 122.222 122.222 119.083 3.139 RESID 68 (E): HA 4.167 4.167 4.114 0.053 RESID 68 (E): C 178.581 178.581 176.510 2.071 RESID 68 (E): CA 60.726 60.726 59.340 1.386 RESID 68 (E): CB 30.748 30.748 29.951 0.797 RESID 68 (E): H 7.421 7.421 7.971 -0.550 RESID 69 (T): N 106.383 106.383 110.920 -4.537 RESID 69 (T): HA 5.477 5.477 4.773 0.704 RESID 69 (T): C 174.775 174.775 174.146 0.629 RESID 69 (T): CA 58.798 58.798 60.342 -1.544 RESID 69 (T): CB 74.841 74.841 71.744 3.097 RESID 69 (T): H 8.534 8.534 7.327 1.207 RESID 70 (L): N 120.326 120.326 125.615 -5.289 RESID 70 (L): HA 4.143 4.143 4.069 0.074 RESID 70 (L): C 178.174 178.174 177.673 0.501 RESID 70 (L): CA 58.266 58.266 57.068 1.198 RESID 70 (L): CB 40.870 40.870 42.364 -1.494 RESID 70 (L): H 7.991 7.991 8.706 -0.715 RESID 71 (G): N 106.588 106.588 105.631 0.957 RESID 71 (G): C 175.300 175.300 176.058 -0.758 RESID 71 (G): CA 47.337 47.337 47.560 -0.223 RESID 71 (G): H 9.019 9.019 8.396 0.623 RESID 72 (S): N 120.200 120.200 118.542 1.658 RESID 72 (S): HA 4.090 4.090 4.349 -0.259 RESID 72 (S): C 177.631 177.631 176.756 0.875 RESID 72 (S): CA 62.329 62.329 62.007 0.322 RESID 72 (S): H 8.709 8.709 7.515 1.194 RESID 73 (L): N 129.169 129.169 121.487 7.682 RESID 73 (L): HA 4.240 4.240 3.844 0.396 RESID 73 (L): C 176.439 176.439 178.849 -2.410 RESID 73 (L): CA 57.802 57.802 57.264 0.538 RESID 73 (L): CB 41.859 41.859 40.233 1.626 RESID 73 (L): H 7.800 7.800 7.456 0.344 RESID 74 (A): N 121.721 121.721 122.434 -0.713 RESID 74 (A): HA 3.989 3.989 3.958 0.031 RESID 74 (A): C 180.456 180.456 179.905 0.551 RESID 74 (A): CA 55.702 55.702 55.299 0.403 RESID 74 (A): CB 17.716 17.716 18.359 -0.643 RESID 74 (A): H 8.612 8.612 8.003 0.609 RESID 75 (L): N 122.095 122.095 118.656 3.439 RESID 75 (L): HA 4.057 4.057 3.946 0.111 RESID 75 (L): C 178.805 178.805 179.235 -0.430 RESID 75 (L): CA 57.769 57.769 57.693 0.076 RESID 75 (L): CB 41.822 41.822 40.495 1.327 RESID 75 (L): H 8.777 8.777 7.917 0.860 RESID 76 (F): N 122.741 122.741 117.965 4.776 RESID 76 (F): HA 4.262 4.262 3.836 0.426 RESID 76 (F): C 176.878 176.878 178.475 -1.597 RESID 76 (F): CA 61.232 61.232 62.292 -1.060 RESID 76 (F): CB 38.549 38.549 38.637 -0.088 RESID 76 (F): H 7.889 7.889 8.017 -0.128 RESID 77 (V): N 119.641 119.641 115.390 4.251 RESID 77 (V): HA 2.778 2.778 3.592 -0.814 RESID 77 (V): C 176.414 176.414 177.446 -1.032 RESID 77 (V): CA 66.968 66.968 65.838 1.131 RESID 77 (V): CB 31.186 31.186 31.261 -0.075 RESID 77 (V): H 7.599 7.599 8.064 -0.465 RESID 78 (E): N 118.850 118.850 121.926 -3.076 RESID 78 (E): HA 3.773 3.773 4.139 -0.366 RESID 78 (E): C 179.007 179.007 178.986 0.021 RESID 78 (E): CA 59.540 59.540 59.375 0.165 RESID 78 (E): CB 29.778 29.778 29.002 0.776 RESID 78 (E): H 7.740 7.740 8.170 -0.430 RESID 79 (H): N 120.328 120.328 117.520 2.808 RESID 79 (H): HA 4.201 4.201 4.281 -0.080 RESID 79 (H): C 178.242 178.242 177.925 0.317 RESID 79 (H): CA 59.238 59.238 58.447 0.791 RESID 79 (H): CB 29.938 29.938 29.956 -0.017 RESID 79 (H): H 8.354 8.354 7.724 0.630 RESID 80 (K): N 121.044 121.044 118.650 2.394 RESID 80 (K): HA 3.567 3.567 4.269 -0.702 RESID 80 (K): C 179.199 179.199 179.055 0.144 RESID 80 (K): CA 56.987 56.987 58.491 -1.504 RESID 80 (K): CB 30.176 30.176 32.203 -2.027 RESID 80 (K): H 7.908 7.908 7.798 0.110 RESID 81 (L): N 118.698 118.698 119.042 -0.344 RESID 81 (L): HA 4.158 4.158 4.298 -0.140 RESID 81 (L): C 178.593 178.593 178.392 0.201 RESID 81 (L): CA 56.396 56.396 55.965 0.431 RESID 81 (L): CB 42.309 42.309 40.574 1.735 RESID 81 (L): H 7.784 7.784 7.961 -0.177 RESID 82 (S): N 114.826 114.826 113.399 1.427 RESID 82 (S): HA 4.358 4.358 4.423 -0.065 RESID 82 (S): C 174.810 174.810 174.400 0.410 RESID 82 (S): CA 59.567 59.567 59.912 -0.345 RESID 82 (S): CB 63.859 63.859 63.927 -0.068 RESID 82 (S): H 7.738 7.738 7.760 -0.022 N HA C CA CB H RESID 3 (H): -3.067 0.626 -2.232 -2.337 0.548 -0.025 RESID 4 (L): 2.076 -0.394 -0.762 1.468 0.776 -1.069 RESID 5 (E): -1.710 -0.068 -0.090 0.418 -0.063 0.770 RESID 6 (A): 0.960 -0.094 0.292 0.589 0.568 0.575 RESID 7 (V): -3.133 -0.173 -0.628 -0.352 -0.204 0.393 RESID 8 (R): 2.566 -0.352 -0.580 1.293 1.310 0.368 RESID 9 (N): -0.535 -0.184 0.610 -0.379 -0.834 0.239 RESID 10 (I): 3.305 0.297 0.068 0.101 0.769 0.396 RESID 11 (L): -0.010 -0.183 -0.436 0.746 0.726 0.191 RESID 12 (G): -2.015 ----- -0.370 0.778 ----- 0.202 RESID 13 (D): 1.028 -0.007 1.177 0.572 -0.253 0.232 RESID 14 (V): 0.543 -0.231 0.020 0.441 -0.080 0.684 RESID 15 (L): -0.861 -0.040 -1.250 -0.658 -0.525 -0.016 RESID 16 (N): -0.080 -0.074 0.674 0.046 -0.691 -0.264 RESID 17 (L): -4.744 -0.275 0.593 0.316 1.704 0.009 RESID 18 (G): 2.704 ----- ----- -0.691 ----- 0.543 RESID 19 (E): ----- -0.184 -0.603 0.842 -0.338 ----- RESID 20 (R): -2.958 -0.016 1.236 -0.169 -0.274 -0.368 RESID 21 (K): 3.511 -0.306 -1.126 0.397 0.645 -0.574 RESID 22 (H): -0.866 -0.058 0.595 -0.518 0.228 -0.642 RESID 23 (T): -5.171 0.068 -0.098 -0.723 -0.292 -0.061 RESID 24 (L): 1.023 -0.161 0.834 0.722 0.337 -0.319 RESID 25 (T): 1.433 0.091 0.088 -0.008 0.459 1.545 RESID 26 (A): 1.298 -0.340 ----- 0.584 0.254 0.556 RESID 27 (S): ----- 0.139 -0.403 -0.580 0.515 ----- RESID 28 (S): 1.713 -0.112 -1.069 2.065 -0.683 0.524 RESID 29 (V): 1.888 0.226 0.982 -1.234 -0.035 -0.043 RESID 30 (L): 3.453 0.170 -0.907 -0.743 -2.432 -0.318 RESID 31 (L): 2.988 0.145 -0.260 0.840 0.682 0.219 RESID 32 (G): 1.077 ----- -1.156 -0.070 ----- 0.178 RESID 33 (N): -3.433 0.169 -1.527 -0.437 2.060 -0.030 RESID 34 (I): -1.681 0.047 ----- 0.459 1.500 -0.303 RESID 35 (P): ----- -0.337 1.399 1.225 -0.097 ----- RESID 36 (E): -0.485 -0.363 0.679 3.549 0.473 0.939 RESID 37 (L): -2.640 -0.015 -2.084 -1.102 -0.577 0.274 RESID 38 (D): 1.503 0.036 -1.362 -1.473 -2.318 -0.140 RESID 39 (S): -4.360 -0.129 -0.718 -0.103 2.567 0.211 RESID 40 (M): 3.050 0.058 -0.498 1.152 1.021 -0.303 RESID 41 (A): 2.754 0.012 0.468 0.431 1.639 0.398 RESID 42 (V): 2.130 -0.566 -0.106 1.614 -0.134 0.377 RESID 43 (V): -2.052 -0.001 0.037 0.930 1.074 -0.514 RESID 44 (N): 0.414 0.085 0.612 -0.488 -0.406 -0.111 RESID 45 (V): 7.619 -0.291 -0.824 1.479 -0.143 1.422 RESID 46 (I): -1.114 0.090 -0.222 -0.452 -1.427 0.658 RESID 47 (T): -0.462 0.493 0.080 -0.894 0.398 0.638 RESID 48 (A): -0.524 0.061 1.884 -0.155 1.112 -0.206 RESID 49 (L): 1.753 0.180 -1.264 0.380 1.597 0.609 RESID 50 (E): 1.130 -0.639 0.919 0.641 2.072 0.719 RESID 51 (E): -1.879 -0.024 -0.927 0.017 0.868 0.213 RESID 52 (Y): 3.013 -0.523 -0.920 0.607 0.806 0.039 RESID 53 (F): -1.806 -0.383 -1.061 0.420 0.846 -0.002 RESID 54 (D): 1.954 -0.163 -1.267 -0.840 0.011 -0.495 RESID 55 (F): -2.277 0.042 0.871 -1.143 -0.003 -0.417 RESID 56 (S): 0.438 0.386 1.236 0.345 0.695 0.506 RESID 57 (V): 1.078 0.175 0.254 -0.279 0.827 2.120 RESID 58 (D): 2.901 0.313 0.415 -0.514 -0.601 0.704 RESID 59 (D): -0.753 -0.080 0.516 0.809 -0.359 -0.062 RESID 60 (D): -2.277 0.063 -0.734 -1.428 -0.828 0.477 RESID 61 (E): 0.343 -0.144 -1.133 0.154 1.036 0.192 RESID 62 (I): -4.418 0.316 -0.595 -2.930 2.220 -0.331 RESID 63 (S): -1.363 0.105 ----- 0.477 1.018 0.476 RESID 64 (A): ----- -0.230 0.874 0.664 -0.752 ----- RESID 65 (Q): 2.099 -0.281 1.079 0.949 0.316 0.249 RESID 66 (T): 4.818 -0.198 0.343 1.747 -0.262 0.270 RESID 67 (F): -1.956 -0.432 -3.304 -0.492 0.934 -0.303 RESID 68 (E): 3.139 0.053 2.071 1.386 0.797 -0.550 RESID 69 (T): -4.537 0.704 0.629 -1.544 3.097 1.207 RESID 70 (L): -5.289 0.074 0.501 1.198 -1.494 -0.715 RESID 71 (G): 0.957 ----- -0.758 -0.223 ----- 0.623 RESID 72 (S): 1.658 -0.259 0.875 0.322 ----- 1.194 RESID 73 (L): 7.682 0.396 -2.410 0.538 1.626 0.344 RESID 74 (A): -0.713 0.031 0.551 0.403 -0.643 0.609 RESID 75 (L): 3.439 0.111 -0.430 0.076 1.327 0.860 RESID 76 (F): 4.776 0.426 -1.597 -1.060 -0.088 -0.128 RESID 77 (V): 4.251 -0.814 -1.032 1.131 -0.075 -0.465 RESID 78 (E): -3.076 -0.366 0.021 0.165 0.776 -0.430 RESID 79 (H): 2.808 -0.080 0.317 0.791 -0.017 0.630 RESID 80 (K): 2.394 -0.702 0.144 -1.504 -2.027 0.110 RESID 81 (L): -0.344 -0.140 0.201 0.431 1.735 -0.177 RESID 82 (S): 1.427 -0.065 0.410 -0.345 -0.068 -0.022 DATA CS_STAT_INFO N RMS: 2.810 ppm Count: 77 Average Difference: -0.313 +/- 2.811 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 85 Average Difference: 0.026 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.004 ppm Count: 77 Average Difference: 0.164 +/- 0.997 ppm DATA CS_STAT_INFO CA RMS: 0.999 ppm Count: 81 Average Difference: -0.130 +/- 0.997 ppm DATA CS_STAT_INFO CB RMS: 1.087 ppm Count: 76 Average Difference: -0.338 +/- 1.040 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 77 Average Difference: -0.193 +/- 0.554 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.730 121.730 120.467 1.263 RESID 2 (Q): HA 3.962 3.962 4.381 -0.419 RESID 2 (Q): C 177.291 177.291 177.948 -0.657 RESID 2 (Q): CA 58.391 58.391 57.646 0.745 RESID 2 (Q): CB 28.710 28.710 29.355 -0.645 RESID 2 (Q): H 8.511 8.511 9.200 -0.689 RESID 3 (H): N 116.878 116.878 119.430 -2.552 RESID 3 (H): HA 5.103 5.103 4.643 0.460 RESID 3 (H): C 175.501 175.501 177.441 -1.940 RESID 3 (H): CA 56.347 56.347 58.125 -1.778 RESID 3 (H): CB 30.627 30.627 29.952 0.675 RESID 3 (H): H 8.216 8.216 8.498 -0.282 RESID 4 (L): N 121.540 121.540 119.151 2.389 RESID 4 (L): HA 3.693 3.693 4.077 -0.384 RESID 4 (L): C 177.649 177.649 178.343 -0.694 RESID 4 (L): CA 59.703 59.703 58.076 1.627 RESID 4 (L): CB 42.335 42.335 41.185 1.150 RESID 4 (L): H 7.447 7.447 8.025 -0.578 RESID 5 (E): N 118.441 118.441 120.116 -1.675 RESID 5 (E): HA 3.891 3.891 3.910 -0.019 RESID 5 (E): C 178.162 178.162 178.214 -0.052 RESID 5 (E): CA 59.622 59.622 59.221 0.401 RESID 5 (E): CB 29.077 29.077 29.123 -0.046 RESID 5 (E): H 8.561 8.561 7.808 0.753 RESID 6 (A): N 122.005 122.005 121.736 0.269 RESID 6 (A): HA 4.132 4.132 4.164 -0.032 RESID 6 (A): C 180.421 180.421 180.038 0.383 RESID 6 (A): CA 55.279 55.279 54.894 0.385 RESID 6 (A): CB 18.766 18.766 18.078 0.688 RESID 6 (A): H 8.205 8.205 7.595 0.610 RESID 7 (V): N 116.985 116.985 119.398 -2.413 RESID 7 (V): HA 3.509 3.509 3.745 -0.236 RESID 7 (V): C 177.034 177.034 177.877 -0.843 RESID 7 (V): CA 67.363 67.363 66.864 0.499 RESID 7 (V): CB 31.439 31.439 31.055 0.384 RESID 7 (V): H 8.392 8.392 8.209 0.183 RESID 8 (R): N 121.674 121.674 119.146 2.528 RESID 8 (R): HA 3.664 3.664 3.988 -0.324 RESID 8 (R): C 177.810 177.810 178.320 -0.510 RESID 8 (R): CA 60.525 60.525 59.359 1.166 RESID 8 (R): CB 30.666 30.666 29.376 1.290 RESID 8 (R): H 8.784 8.784 8.205 0.579 RESID 9 (N): N 118.102 118.102 118.771 -0.669 RESID 9 (N): HA 4.284 4.284 4.556 -0.272 RESID 9 (N): C 177.890 177.890 177.795 0.095 RESID 9 (N): CA 56.254 56.254 55.929 0.325 RESID 9 (N): CB 37.588 37.588 38.223 -0.635 RESID 9 (N): H 8.144 8.144 7.819 0.325 RESID 10 (I): N 123.614 123.614 121.065 2.549 RESID 10 (I): HA 3.792 3.792 3.274 0.518 RESID 10 (I): C 177.810 177.810 177.555 0.255 RESID 10 (I): CA 65.258 65.258 65.148 0.110 RESID 10 (I): CB 38.734 38.734 37.732 1.002 RESID 10 (I): H 8.137 8.137 7.692 0.445 RESID 11 (L): N 119.797 119.797 119.494 0.303 RESID 11 (L): HA 3.786 3.786 3.929 -0.143 RESID 11 (L): C 179.039 179.039 179.404 -0.365 RESID 11 (L): CA 58.710 58.710 58.135 0.575 RESID 11 (L): CB 42.076 42.076 41.392 0.684 RESID 11 (L): H 8.637 8.637 8.254 0.383 RESID 12 (G): N 103.682 103.682 104.978 -1.296 RESID 12 (G): C 175.242 175.242 175.395 -0.153 RESID 12 (G): CA 47.718 47.718 46.694 1.024 RESID 12 (G): H 8.513 8.513 8.304 0.209 RESID 13 (D): N 122.235 122.235 121.950 0.285 RESID 13 (D): HA 4.585 4.585 4.603 -0.018 RESID 13 (D): C 179.013 179.013 178.145 0.868 RESID 13 (D): CA 56.916 56.916 57.003 -0.087 RESID 13 (D): CB 41.046 41.046 41.289 -0.243 RESID 13 (D): H 7.968 7.968 7.682 0.286 RESID 14 (V): N 120.841 120.841 120.420 0.421 RESID 14 (V): HA 3.677 3.677 3.887 -0.210 RESID 14 (V): C 177.797 177.797 177.898 -0.101 RESID 14 (V): CA 66.004 66.004 65.462 0.542 RESID 14 (V): CB 32.232 32.232 32.077 0.155 RESID 14 (V): H 8.765 8.765 7.847 0.918 RESID 15 (L): N 114.630 114.630 116.053 -1.423 RESID 15 (L): HA 4.281 4.281 4.358 -0.077 RESID 15 (L): C 175.483 175.483 176.216 -0.733 RESID 15 (L): CA 54.170 54.170 54.174 -0.004 RESID 15 (L): CB 40.694 40.694 40.645 0.049 RESID 15 (L): H 7.942 7.942 8.181 -0.239 RESID 16 (N): N 116.887 116.887 115.455 1.432 RESID 16 (N): HA 4.534 4.534 4.463 0.071 RESID 16 (N): C 175.668 175.668 175.427 0.241 RESID 16 (N): CA 53.920 53.920 53.901 0.019 RESID 16 (N): CB 36.858 36.858 37.640 -0.782 RESID 16 (N): H 7.561 7.561 7.665 -0.104 RESID 17 (L): N 114.676 114.676 119.046 -4.370 RESID 17 (L): HA 4.070 4.070 4.114 -0.044 RESID 17 (L): C 178.415 178.415 178.028 0.387 RESID 17 (L): CA 55.744 55.744 56.036 -0.292 RESID 17 (L): CB 43.276 43.276 42.000 1.276 RESID 17 (L): H 8.233 8.233 8.029 0.204 RESID 18 (G): N 109.665 109.665 107.262 2.403 RESID 18 (G): CA 46.305 46.305 46.564 -0.259 RESID 18 (G): H 8.678 8.678 7.785 0.893 RESID 19 (E): HA 4.128 4.128 4.319 -0.191 RESID 19 (E): C 178.328 178.328 178.184 0.144 RESID 19 (E): CA 58.264 58.264 56.696 1.568 RESID 19 (E): CB 29.080 29.080 30.047 -0.967 RESID 20 (R): N 118.936 118.936 121.176 -2.240 RESID 20 (R): HA 4.175 4.175 4.078 0.097 RESID 20 (R): C 178.912 178.912 176.780 2.132 RESID 20 (R): CA 58.237 58.237 58.849 -0.612 RESID 20 (R): CB 30.056 30.056 30.208 -0.152 RESID 20 (R): H 7.979 7.979 7.736 0.243 RESID 21 (K): N 119.087 119.087 114.070 5.017 RESID 21 (K): HA 3.748 3.748 4.142 -0.394 RESID 21 (K): C 176.559 176.559 177.353 -0.794 RESID 21 (K): CA 59.098 59.098 58.774 0.324 RESID 21 (K): CB 31.981 31.981 31.764 0.217 RESID 21 (K): H 7.719 7.719 8.201 -0.482 RESID 22 (H): N 115.571 115.571 117.271 -1.700 RESID 22 (H): HA 4.428 4.428 4.646 -0.218 RESID 22 (H): C 176.288 176.288 176.417 -0.129 RESID 22 (H): CA 57.784 57.784 58.015 -0.231 RESID 22 (H): CB 30.470 30.470 30.983 -0.513 RESID 22 (H): H 7.124 7.124 7.934 -0.810 RESID 23 (T): N 107.890 107.890 115.224 -7.334 RESID 23 (T): HA 4.355 4.355 4.257 0.098 RESID 23 (T): C 174.650 174.650 174.619 0.031 RESID 23 (T): CA 61.627 61.627 62.206 -0.579 RESID 23 (T): CB 69.475 69.475 68.750 0.725 RESID 23 (T): H 7.441 7.441 7.568 -0.127 RESID 24 (L): N 121.435 121.435 117.744 3.691 RESID 24 (L): HA 4.623 4.623 4.925 -0.302 RESID 24 (L): C 176.537 176.537 175.099 1.438 RESID 24 (L): CA 54.590 54.590 52.736 1.854 RESID 24 (L): CB 43.117 43.117 43.472 -0.355 RESID 24 (L): H 7.059 7.059 7.343 -0.284 RESID 25 (T): N 116.104 116.104 109.784 6.320 RESID 25 (T): HA 4.605 4.605 4.639 -0.034 RESID 25 (T): C 175.526 175.526 175.636 -0.110 RESID 25 (T): CA 59.878 59.878 59.578 0.300 RESID 25 (T): CB 71.752 71.752 71.034 0.718 RESID 25 (T): H 9.432 9.432 7.867 1.565 RESID 26 (A): N 122.234 122.234 121.777 0.457 RESID 26 (A): HA 3.809 3.809 4.113 -0.304 RESID 26 (A): CA 55.593 55.593 54.916 0.677 RESID 26 (A): CB 18.654 18.654 18.523 0.131 RESID 26 (A): H 9.142 9.142 8.592 0.550 RESID 27 (S): HA 4.448 4.448 4.338 0.110 RESID 27 (S): C 174.637 174.637 174.470 0.167 RESID 27 (S): CA 58.348 58.348 59.661 -1.313 RESID 27 (S): CB 63.704 63.704 62.697 1.007 RESID 28 (S): N 122.032 122.032 118.313 3.719 RESID 28 (S): HA 4.269 4.269 4.375 -0.106 RESID 28 (S): C 172.904 172.904 173.665 -0.761 RESID 28 (S): CA 60.846 60.846 58.247 2.599 RESID 28 (S): CB 63.063 63.063 63.270 -0.207 RESID 28 (S): H 8.157 8.157 7.490 0.667 RESID 29 (V): N 127.079 127.079 126.207 0.872 RESID 29 (V): HA 4.342 4.342 4.209 0.133 RESID 29 (V): C 176.612 176.612 175.681 0.931 RESID 29 (V): CA 62.448 62.448 63.106 -0.658 RESID 29 (V): CB 32.225 32.225 32.053 0.172 RESID 29 (V): H 8.505 8.505 8.638 -0.133 RESID 30 (L): N 126.014 126.014 121.331 4.683 RESID 30 (L): HA 4.795 4.795 4.610 0.185 RESID 30 (L): C 176.569 176.569 177.170 -0.601 RESID 30 (L): CA 54.532 54.532 54.776 -0.244 RESID 30 (L): CB 41.004 41.004 43.459 -2.455 RESID 30 (L): H 7.954 7.954 8.416 -0.462 RESID 31 (L): N 122.601 122.601 120.736 1.865 RESID 31 (L): HA 4.086 4.086 4.040 0.046 RESID 31 (L): C 177.683 177.683 177.254 0.429 RESID 31 (L): CA 57.374 57.374 56.754 0.620 RESID 31 (L): CB 41.819 41.819 41.788 0.031 RESID 31 (L): H 7.777 7.777 7.636 0.141 RESID 32 (G): N 114.941 114.941 114.025 0.916 RESID 32 (G): C 173.612 173.612 174.532 -0.920 RESID 32 (G): CA 45.558 45.558 45.337 0.221 RESID 32 (G): H 9.121 9.121 8.625 0.496 RESID 33 (N): N 117.901 117.901 121.899 -3.998 RESID 33 (N): HA 4.930 4.930 4.777 0.153 RESID 33 (N): C 174.458 174.458 176.367 -1.909 RESID 33 (N): CA 53.819 53.819 54.118 -0.299 RESID 33 (N): CB 41.547 41.547 39.586 1.961 RESID 33 (N): H 7.789 7.789 7.674 0.115 RESID 34 (I): N 120.163 120.163 123.031 -2.868 RESID 34 (I): HA 4.537 4.537 4.354 0.183 RESID 34 (I): CA 58.001 58.001 58.269 -0.268 RESID 34 (I): CB 38.093 38.093 36.133 1.960 RESID 34 (I): H 7.703 7.703 8.056 -0.353 RESID 35 (P): HA 4.173 4.173 4.443 -0.270 RESID 35 (P): C 177.969 177.969 176.485 1.484 RESID 35 (P): CA 65.276 65.276 64.161 1.115 RESID 35 (P): CB 31.934 31.934 31.945 -0.011 RESID 36 (E): N 116.701 116.701 116.952 -0.251 RESID 36 (E): HA 3.972 3.972 4.411 -0.439 RESID 36 (E): C 176.612 176.612 175.832 0.780 RESID 36 (E): CA 59.347 59.347 55.552 3.795 RESID 36 (E): CB 29.832 29.832 29.601 0.231 RESID 36 (E): H 9.581 9.581 8.505 1.076 RESID 37 (L): N 121.189 121.189 124.340 -3.151 RESID 37 (L): HA 4.312 4.312 4.323 -0.011 RESID 37 (L): C 173.353 173.353 175.863 -2.510 RESID 37 (L): CA 53.278 53.278 54.741 -1.463 RESID 37 (L): CB 40.999 40.999 40.298 0.701 RESID 37 (L): H 7.560 7.560 7.322 0.238 RESID 38 (D): N 126.468 126.468 124.556 1.912 RESID 38 (D): HA 4.715 4.715 4.693 0.022 RESID 38 (D): C 175.828 175.828 176.979 -1.151 RESID 38 (D): CA 51.920 51.920 53.321 -1.401 RESID 38 (D): CB 41.556 41.556 44.118 -2.562 RESID 38 (D): H 7.527 7.527 7.685 -0.158 RESID 39 (S): N 113.128 113.128 117.810 -4.682 RESID 39 (S): HA 4.019 4.019 4.160 -0.141 RESID 39 (S): C 175.854 175.854 176.526 -0.672 RESID 39 (S): CA 61.276 61.276 61.492 -0.215 RESID 39 (S): CB 65.520 65.520 62.988 2.532 RESID 39 (S): H 8.623 8.623 8.445 0.178 RESID 40 (M): N 121.706 121.706 118.585 3.121 RESID 40 (M): HA 4.303 4.303 4.246 0.057 RESID 40 (M): C 177.755 177.755 178.009 -0.254 RESID 40 (M): CA 57.714 57.714 55.784 1.930 RESID 40 (M): CB 32.386 32.386 30.959 1.427 RESID 40 (M): H 7.802 7.802 8.117 -0.315 RESID 41 (A): N 124.277 124.277 121.937 2.340 RESID 41 (A): HA 4.171 4.171 4.165 0.006 RESID 41 (A): C 179.893 179.893 179.413 0.480 RESID 41 (A): CA 55.101 55.101 54.628 0.473 RESID 41 (A): CB 19.656 19.656 18.018 1.638 RESID 41 (A): H 8.295 8.295 7.711 0.584 RESID 42 (V): N 118.186 118.186 116.464 1.722 RESID 42 (V): HA 2.993 2.993 3.484 -0.491 RESID 42 (V): C 177.327 177.327 177.328 -0.001 RESID 42 (V): CA 67.312 67.312 65.706 1.606 RESID 42 (V): CB 31.192 31.192 31.434 -0.242 RESID 42 (V): H 8.019 8.019 7.762 0.257 RESID 43 (V): N 118.361 118.361 120.534 -2.173 RESID 43 (V): HA 3.564 3.564 3.538 0.026 RESID 43 (V): C 178.520 178.520 178.370 0.150 RESID 43 (V): CA 66.557 66.557 66.006 0.551 RESID 43 (V): CB 31.500 31.500 30.538 0.962 RESID 43 (V): H 6.942 6.942 7.427 -0.485 RESID 44 (N): N 119.476 119.476 118.566 0.910 RESID 44 (N): HA 4.562 4.562 4.492 0.070 RESID 44 (N): C 178.760 178.760 178.117 0.643 RESID 44 (N): CA 55.836 55.836 56.306 -0.471 RESID 44 (N): CB 37.807 37.807 38.236 -0.429 RESID 44 (N): H 7.789 7.789 7.968 -0.179 RESID 45 (V): N 124.029 124.029 117.238 6.791 RESID 45 (V): HA 3.618 3.618 3.864 -0.246 RESID 45 (V): C 177.100 177.100 177.586 -0.486 RESID 45 (V): CA 67.366 67.366 65.917 1.449 RESID 45 (V): CB 31.460 31.460 31.568 -0.108 RESID 45 (V): H 9.055 9.055 7.671 1.384 RESID 46 (I): N 121.006 121.006 122.682 -1.676 RESID 46 (I): HA 3.788 3.788 3.788 0.000 RESID 46 (I): C 177.871 177.871 178.065 -0.194 RESID 46 (I): CA 65.262 65.262 65.739 -0.477 RESID 46 (I): CB 36.167 36.167 37.587 -1.419 RESID 46 (I): H 8.509 8.509 7.756 0.753 RESID 47 (T): N 116.096 116.096 116.050 0.046 RESID 47 (T): HA 4.391 4.391 3.954 0.437 RESID 47 (T): C 176.365 176.365 176.219 0.146 RESID 47 (T): CA 66.256 66.256 67.168 -0.912 RESID 47 (T): CB 69.098 69.098 68.270 0.828 RESID 47 (T): H 8.512 8.512 7.889 0.623 RESID 48 (A): N 123.948 123.948 124.352 -0.404 RESID 48 (A): HA 4.303 4.303 4.320 -0.017 RESID 48 (A): C 181.452 181.452 179.595 1.857 RESID 48 (A): CA 55.183 55.183 55.306 -0.123 RESID 48 (A): CB 19.422 19.422 18.268 1.154 RESID 48 (A): H 7.802 7.802 8.053 -0.251 RESID 49 (L): N 121.199 121.199 119.468 1.731 RESID 49 (L): HA 4.223 4.223 4.249 -0.026 RESID 49 (L): C 178.192 178.192 179.837 -1.645 RESID 49 (L): CA 58.561 58.561 58.196 0.366 RESID 49 (L): CB 42.451 42.451 40.970 1.481 RESID 49 (L): H 8.802 8.802 8.283 0.519 RESID 50 (E): N 119.782 119.782 118.766 1.016 RESID 50 (E): HA 3.490 3.490 4.232 -0.742 RESID 50 (E): C 180.303 180.303 180.034 0.269 RESID 50 (E): CA 59.851 59.851 59.297 0.554 RESID 50 (E): CB 31.108 31.108 28.997 2.111 RESID 50 (E): H 8.762 8.762 8.194 0.568 RESID 51 (E): N 116.902 116.902 119.524 -2.622 RESID 51 (E): HA 4.052 4.052 4.173 -0.121 RESID 51 (E): C 178.334 178.334 179.337 -1.003 RESID 51 (E): CA 58.618 58.618 58.761 -0.143 RESID 51 (E): CB 30.082 30.082 29.526 0.556 RESID 51 (E): H 7.953 7.953 7.927 0.026 RESID 52 (Y): N 119.999 119.999 118.585 1.414 RESID 52 (Y): HA 3.882 3.882 4.267 -0.385 RESID 52 (Y): C 177.384 177.384 178.180 -0.796 RESID 52 (Y): CA 61.600 61.600 61.145 0.455 RESID 52 (Y): CB 39.645 39.645 38.656 0.989 RESID 52 (Y): H 8.078 8.078 8.193 -0.115 RESID 53 (F): N 113.650 113.650 114.774 -1.124 RESID 53 (F): HA 4.186 4.186 4.360 -0.174 RESID 53 (F): C 174.485 174.485 175.464 -0.979 RESID 53 (F): CA 59.244 59.244 59.308 -0.064 RESID 53 (F): CB 40.040 40.040 38.934 1.106 RESID 53 (F): H 8.244 8.244 8.112 0.132 RESID 54 (D): N 119.712 119.712 117.894 1.818 RESID 54 (D): HA 4.380 4.380 4.511 -0.131 RESID 54 (D): C 174.118 174.118 175.388 -1.270 RESID 54 (D): CA 54.863 54.863 55.380 -0.517 RESID 54 (D): CB 39.156 39.156 39.923 -0.768 RESID 54 (D): H 7.596 7.596 7.961 -0.365 RESID 55 (F): N 113.804 113.804 114.062 -0.258 RESID 55 (F): HA 5.075 5.075 5.023 0.052 RESID 55 (F): C 174.384 174.384 173.508 0.876 RESID 55 (F): CA 54.436 54.436 55.898 -1.462 RESID 55 (F): CB 40.630 40.630 41.416 -0.786 RESID 55 (F): H 7.725 7.725 8.204 -0.479 RESID 56 (S): N 114.319 114.319 116.027 -1.708 RESID 56 (S): HA 5.149 5.149 4.851 0.298 RESID 56 (S): C 174.100 174.100 173.420 0.680 RESID 56 (S): CA 56.800 56.800 56.780 0.020 RESID 56 (S): CB 65.011 65.011 64.499 0.512 RESID 56 (S): H 8.727 8.727 8.129 0.598 RESID 57 (V): N 128.316 128.316 127.002 1.314 RESID 57 (V): HA 4.244 4.244 3.767 0.477 RESID 57 (V): C 175.637 175.637 175.540 0.097 RESID 57 (V): CA 61.754 61.754 62.678 -0.923 RESID 57 (V): CB 32.873 32.873 31.741 1.132 RESID 57 (V): H 10.222 10.222 8.142 2.080 RESID 58 (D): N 130.058 130.058 127.119 2.939 RESID 58 (D): HA 4.846 4.846 4.530 0.316 RESID 58 (D): C 177.205 177.205 176.748 0.457 RESID 58 (D): CA 53.476 53.476 54.546 -1.070 RESID 58 (D): CB 42.665 42.665 43.554 -0.889 RESID 58 (D): H 9.396 9.396 8.116 1.280 RESID 59 (D): N 122.564 122.564 123.090 -0.526 RESID 59 (D): HA 4.280 4.280 4.440 -0.160 RESID 59 (D): C 177.291 177.291 176.569 0.722 RESID 59 (D): CA 57.460 57.460 55.831 1.629 RESID 59 (D): CB 40.730 40.730 40.909 -0.179 RESID 59 (D): H 8.696 8.696 8.747 -0.051 RESID 60 (D): N 115.817 115.817 117.743 -1.926 RESID 60 (D): HA 4.559 4.559 4.551 0.008 RESID 60 (D): C 176.939 176.939 176.957 -0.018 RESID 60 (D): CA 54.861 54.861 55.684 -0.823 RESID 60 (D): CB 40.415 40.415 41.199 -0.784 RESID 60 (D): H 8.460 8.460 8.074 0.386 RESID 61 (E): N 118.478 118.478 117.459 1.019 RESID 61 (E): HA 4.301 4.301 4.559 -0.258 RESID 61 (E): C 175.841 175.841 176.743 -0.902 RESID 61 (E): CA 57.304 57.304 56.615 0.688 RESID 61 (E): CB 31.491 31.491 31.334 0.157 RESID 61 (E): H 7.903 7.903 7.728 0.175 RESID 62 (I): N 117.759 117.759 122.962 -5.203 RESID 62 (I): HA 4.165 4.165 3.867 0.298 RESID 62 (I): C 174.069 174.069 175.311 -1.242 RESID 62 (I): CA 59.494 59.494 62.344 -2.850 RESID 62 (I): CB 39.135 39.135 37.382 1.754 RESID 62 (I): H 7.396 7.396 7.478 -0.082 RESID 63 (S): N 119.980 119.980 123.332 -3.352 RESID 63 (S): HA 4.789 4.789 4.745 0.044 RESID 63 (S): CA 56.772 56.772 56.597 0.175 RESID 63 (S): CB 66.916 66.916 66.163 0.753 RESID 63 (S): H 8.384 8.384 8.323 0.061 RESID 64 (A): HA 4.027 4.027 4.210 -0.183 RESID 64 (A): C 180.211 180.211 179.370 0.841 RESID 64 (A): CA 55.501 55.501 54.953 0.548 RESID 64 (A): CB 18.010 18.010 18.411 -0.401 RESID 65 (Q): N 116.123 116.123 114.540 1.583 RESID 65 (Q): HA 4.065 4.065 4.265 -0.200 RESID 65 (Q): C 178.564 178.564 176.600 1.964 RESID 65 (Q): CA 58.739 58.739 57.675 1.064 RESID 65 (Q): CB 28.443 28.443 27.744 0.699 RESID 65 (Q): H 7.990 7.990 8.543 -0.553 RESID 66 (T): N 119.153 119.153 115.005 4.148 RESID 66 (T): HA 3.631 3.631 3.841 -0.210 RESID 66 (T): C 174.748 174.748 174.897 -0.149 RESID 66 (T): CA 66.591 66.591 65.124 1.467 RESID 66 (T): CB 68.702 68.702 68.744 -0.042 RESID 66 (T): H 7.738 7.738 7.513 0.225 RESID 67 (F): N 115.088 115.088 118.210 -3.122 RESID 67 (F): HA 4.237 4.237 4.563 -0.326 RESID 67 (F): C 173.600 173.600 176.482 -2.882 RESID 67 (F): CA 57.522 57.522 57.604 -0.082 RESID 67 (F): CB 39.706 39.706 39.344 0.362 RESID 67 (F): H 7.180 7.180 7.583 -0.403 RESID 68 (E): N 122.222 122.222 120.034 2.188 RESID 68 (E): HA 4.167 4.167 4.093 0.074 RESID 68 (E): C 178.581 178.581 176.608 1.973 RESID 68 (E): CA 60.726 60.726 59.586 1.140 RESID 68 (E): CB 30.748 30.748 29.831 0.917 RESID 68 (E): H 7.421 7.421 7.974 -0.553 RESID 69 (T): N 106.383 106.383 112.707 -6.324 RESID 69 (T): HA 5.477 5.477 4.689 0.788 RESID 69 (T): C 174.775 174.775 173.727 1.048 RESID 69 (T): CA 58.798 58.798 60.857 -2.059 RESID 69 (T): CB 74.841 74.841 72.042 2.799 RESID 69 (T): H 8.534 8.534 7.342 1.192 RESID 70 (L): N 120.326 120.326 125.284 -4.958 RESID 70 (L): HA 4.143 4.143 3.981 0.162 RESID 70 (L): C 178.174 178.174 177.985 0.189 RESID 70 (L): CA 58.266 58.266 57.711 0.555 RESID 70 (L): CB 40.870 40.870 42.141 -1.271 RESID 70 (L): H 7.991 7.991 8.928 -0.937 RESID 71 (G): N 106.588 106.588 105.046 1.542 RESID 71 (G): C 175.300 175.300 176.044 -0.744 RESID 71 (G): CA 47.337 47.337 47.573 -0.236 RESID 71 (G): H 9.019 9.019 8.414 0.605 RESID 72 (S): N 120.200 120.200 118.722 1.478 RESID 72 (S): HA 4.090 4.090 4.287 -0.197 RESID 72 (S): C 177.631 177.631 176.756 0.875 RESID 72 (S): CA 62.329 62.329 62.127 0.202 RESID 72 (S): H 8.709 8.709 7.347 1.362 RESID 73 (L): N 129.169 129.169 121.209 7.960 RESID 73 (L): HA 4.240 4.240 3.886 0.354 RESID 73 (L): C 176.439 176.439 178.943 -2.504 RESID 73 (L): CA 57.802 57.802 56.892 0.910 RESID 73 (L): CB 41.859 41.859 40.085 1.774 RESID 73 (L): H 7.800 7.800 7.418 0.382 RESID 74 (A): N 121.721 121.721 122.716 -0.995 RESID 74 (A): HA 3.989 3.989 3.937 0.052 RESID 74 (A): C 180.456 180.456 179.844 0.612 RESID 74 (A): CA 55.702 55.702 55.203 0.499 RESID 74 (A): CB 17.716 17.716 18.390 -0.674 RESID 74 (A): H 8.612 8.612 8.184 0.428 RESID 75 (L): N 122.095 122.095 119.112 2.983 RESID 75 (L): HA 4.057 4.057 3.898 0.159 RESID 75 (L): C 178.805 178.805 178.927 -0.122 RESID 75 (L): CA 57.769 57.769 56.983 0.786 RESID 75 (L): CB 41.822 41.822 40.052 1.770 RESID 75 (L): H 8.777 8.777 8.075 0.702 RESID 76 (F): N 122.741 122.741 118.437 4.304 RESID 76 (F): HA 4.262 4.262 3.934 0.328 RESID 76 (F): C 176.878 176.878 178.362 -1.484 RESID 76 (F): CA 61.232 61.232 61.712 -0.480 RESID 76 (F): CB 38.549 38.549 38.529 0.020 RESID 76 (F): H 7.889 7.889 8.155 -0.266 RESID 77 (V): N 119.641 119.641 115.374 4.267 RESID 77 (V): HA 2.778 2.778 3.598 -0.820 RESID 77 (V): C 176.414 176.414 177.544 -1.130 RESID 77 (V): CA 66.968 66.968 65.351 1.617 RESID 77 (V): CB 31.186 31.186 30.200 0.986 RESID 77 (V): H 7.599 7.599 8.233 -0.634 RESID 78 (E): N 118.850 118.850 121.941 -3.091 RESID 78 (E): HA 3.773 3.773 4.242 -0.469 RESID 78 (E): C 179.007 179.007 179.241 -0.234 RESID 78 (E): CA 59.540 59.540 59.592 -0.052 RESID 78 (E): CB 29.778 29.778 28.975 0.803 RESID 78 (E): H 7.740 7.740 7.960 -0.220 RESID 79 (H): N 120.328 120.328 118.134 2.194 RESID 79 (H): HA 4.201 4.201 4.306 -0.105 RESID 79 (H): C 178.242 178.242 177.939 0.303 RESID 79 (H): CA 59.238 59.238 58.403 0.835 RESID 79 (H): CB 29.938 29.938 29.902 0.036 RESID 79 (H): H 8.354 8.354 7.612 0.742 RESID 80 (K): N 121.044 121.044 118.821 2.223 RESID 80 (K): HA 3.567 3.567 4.254 -0.687 RESID 80 (K): C 179.199 179.199 178.524 0.675 RESID 80 (K): CA 56.987 56.987 58.453 -1.466 RESID 80 (K): CB 30.176 30.176 32.257 -2.080 RESID 80 (K): H 7.908 7.908 7.829 0.079 RESID 81 (L): N 118.698 118.698 118.357 0.341 RESID 81 (L): HA 4.158 4.158 4.261 -0.103 RESID 81 (L): C 178.593 178.593 178.753 -0.160 RESID 81 (L): CA 56.396 56.396 56.212 0.183 RESID 81 (L): CB 42.309 42.309 41.038 1.271 RESID 81 (L): H 7.784 7.784 7.811 -0.027 RESID 82 (S): N 114.826 114.826 112.660 2.166 RESID 82 (S): HA 4.358 4.358 4.477 -0.119 RESID 82 (S): C 174.810 174.810 174.471 0.339 RESID 82 (S): CA 59.567 59.567 59.759 -0.192 RESID 82 (S): CB 63.859 63.859 64.286 -0.427 RESID 82 (S): H 7.738 7.738 7.982 -0.244 N HA C CA CB H RESID 3 (H): -2.552 0.460 -1.940 -1.778 0.675 -0.282 RESID 4 (L): 2.389 -0.384 -0.694 1.627 1.150 -0.578 RESID 5 (E): -1.675 -0.019 -0.052 0.401 -0.046 0.753 RESID 6 (A): 0.269 -0.032 0.383 0.385 0.688 0.610 RESID 7 (V): -2.413 -0.236 -0.843 0.499 0.384 0.183 RESID 8 (R): 2.528 -0.324 -0.510 1.166 1.290 0.579 RESID 9 (N): -0.669 -0.272 0.095 0.325 -0.635 0.325 RESID 10 (I): 2.549 0.518 0.255 0.110 1.002 0.445 RESID 11 (L): 0.303 -0.143 -0.365 0.575 0.684 0.383 RESID 12 (G): -1.296 ----- -0.153 1.024 ----- 0.209 RESID 13 (D): 0.285 -0.018 0.868 -0.087 -0.243 0.286 RESID 14 (V): 0.421 -0.210 -0.101 0.542 0.155 0.918 RESID 15 (L): -1.423 -0.077 -0.733 -0.004 0.049 -0.239 RESID 16 (N): 1.432 0.071 0.241 0.019 -0.782 -0.104 RESID 17 (L): -4.370 -0.044 0.387 -0.292 1.276 0.204 RESID 18 (G): 2.403 ----- ----- -0.259 ----- 0.893 RESID 19 (E): ----- -0.191 0.144 1.568 -0.967 ----- RESID 20 (R): -2.240 0.097 2.132 -0.612 -0.152 0.243 RESID 21 (K): 5.017 -0.394 -0.794 0.324 0.217 -0.482 RESID 22 (H): -1.700 -0.218 -0.129 -0.231 -0.513 -0.810 RESID 23 (T): -7.334 0.098 0.031 -0.579 0.725 -0.127 RESID 24 (L): 3.691 -0.302 1.438 1.854 -0.355 -0.284 RESID 25 (T): 6.320 -0.034 -0.110 0.300 0.718 1.565 RESID 26 (A): 0.457 -0.304 ----- 0.677 0.131 0.550 RESID 27 (S): ----- 0.110 0.167 -1.313 1.007 ----- RESID 28 (S): 3.719 -0.106 -0.761 2.599 -0.207 0.667 RESID 29 (V): 0.872 0.133 0.931 -0.658 0.172 -0.133 RESID 30 (L): 4.683 0.185 -0.601 -0.244 -2.455 -0.462 RESID 31 (L): 1.865 0.046 0.429 0.620 0.031 0.141 RESID 32 (G): 0.916 ----- -0.920 0.221 ----- 0.496 RESID 33 (N): -3.998 0.153 -1.909 -0.299 1.961 0.115 RESID 34 (I): -2.868 0.183 ----- -0.268 1.960 -0.353 RESID 35 (P): ----- -0.270 1.484 1.115 -0.011 ----- RESID 36 (E): -0.251 -0.439 0.780 3.795 0.231 1.076 RESID 37 (L): -3.151 -0.011 -2.510 -1.463 0.701 0.238 RESID 38 (D): 1.912 0.022 -1.151 -1.401 -2.562 -0.158 RESID 39 (S): -4.682 -0.141 -0.672 -0.215 2.532 0.178 RESID 40 (M): 3.121 0.057 -0.254 1.930 1.427 -0.315 RESID 41 (A): 2.340 0.006 0.480 0.473 1.638 0.584 RESID 42 (V): 1.722 -0.491 -0.001 1.606 -0.242 0.257 RESID 43 (V): -2.173 0.026 0.150 0.551 0.962 -0.485 RESID 44 (N): 0.910 0.070 0.643 -0.471 -0.429 -0.179 RESID 45 (V): 6.791 -0.246 -0.486 1.449 -0.108 1.384 RESID 46 (I): -1.676 0.000 -0.194 -0.477 -1.419 0.753 RESID 47 (T): 0.046 0.437 0.146 -0.912 0.828 0.623 RESID 48 (A): -0.404 -0.017 1.857 -0.123 1.154 -0.251 RESID 49 (L): 1.731 -0.026 -1.645 0.366 1.481 0.519 RESID 50 (E): 1.016 -0.742 0.269 0.554 2.111 0.568 RESID 51 (E): -2.622 -0.121 -1.003 -0.143 0.556 0.026 RESID 52 (Y): 1.414 -0.385 -0.796 0.455 0.989 -0.115 RESID 53 (F): -1.124 -0.174 -0.979 -0.064 1.106 0.132 RESID 54 (D): 1.818 -0.131 -1.270 -0.517 -0.768 -0.365 RESID 55 (F): -0.258 0.052 0.876 -1.462 -0.786 -0.479 RESID 56 (S): -1.708 0.298 0.680 0.020 0.512 0.598 RESID 57 (V): 1.314 0.477 0.097 -0.923 1.132 2.080 RESID 58 (D): 2.939 0.316 0.457 -1.070 -0.889 1.280 RESID 59 (D): -0.526 -0.160 0.722 1.629 -0.179 -0.051 RESID 60 (D): -1.926 0.008 -0.018 -0.823 -0.784 0.386 RESID 61 (E): 1.019 -0.258 -0.902 0.688 0.157 0.175 RESID 62 (I): -5.203 0.298 -1.242 -2.850 1.754 -0.082 RESID 63 (S): -3.352 0.044 ----- 0.175 0.753 0.061 RESID 64 (A): ----- -0.183 0.841 0.548 -0.401 ----- RESID 65 (Q): 1.583 -0.200 1.964 1.064 0.699 -0.553 RESID 66 (T): 4.148 -0.210 -0.149 1.467 -0.042 0.225 RESID 67 (F): -3.122 -0.326 -2.882 -0.082 0.362 -0.403 RESID 68 (E): 2.188 0.074 1.973 1.140 0.917 -0.553 RESID 69 (T): -6.324 0.788 1.048 -2.059 2.799 1.192 RESID 70 (L): -4.958 0.162 0.189 0.555 -1.271 -0.937 RESID 71 (G): 1.542 ----- -0.744 -0.236 ----- 0.605 RESID 72 (S): 1.478 -0.197 0.875 0.202 ----- 1.362 RESID 73 (L): 7.960 0.354 -2.504 0.910 1.774 0.382 RESID 74 (A): -0.995 0.052 0.612 0.499 -0.674 0.428 RESID 75 (L): 2.983 0.159 -0.122 0.786 1.770 0.702 RESID 76 (F): 4.304 0.328 -1.484 -0.480 0.020 -0.266 RESID 77 (V): 4.267 -0.820 -1.130 1.617 0.986 -0.634 RESID 78 (E): -3.091 -0.469 -0.234 -0.052 0.803 -0.220 RESID 79 (H): 2.194 -0.105 0.303 0.835 0.036 0.742 RESID 80 (K): 2.223 -0.687 0.675 -1.466 -2.080 0.079 RESID 81 (L): 0.341 -0.103 -0.160 0.183 1.271 -0.027 RESID 82 (S): 2.166 -0.119 0.339 -0.192 -0.427 -0.244 DATA CS_STAT_INFO N RMS: 2.999 ppm Count: 77 Average Difference: -0.348 +/- 2.998 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 85 Average Difference: 0.033 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 1.007 ppm Count: 77 Average Difference: 0.115 +/- 1.007 ppm DATA CS_STAT_INFO CA RMS: 1.061 ppm Count: 81 Average Difference: -0.199 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 1.100 ppm Count: 76 Average Difference: -0.338 +/- 1.054 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 77 Average Difference: -0.199 +/- 0.586 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.730 121.730 121.372 0.358 RESID 2 (Q): HA 3.962 3.962 4.377 -0.415 RESID 2 (Q): C 177.291 177.291 177.178 0.113 RESID 2 (Q): CA 58.391 58.391 57.159 1.232 RESID 2 (Q): CB 28.710 28.710 29.391 -0.681 RESID 2 (Q): H 8.511 8.511 8.888 -0.377 RESID 3 (H): N 116.878 116.878 120.047 -3.169 RESID 3 (H): HA 5.103 5.103 4.721 0.382 RESID 3 (H): C 175.501 175.501 176.991 -1.490 RESID 3 (H): CA 56.347 56.347 56.197 0.150 RESID 3 (H): CB 30.627 30.627 29.677 0.950 RESID 3 (H): H 8.216 8.216 7.960 0.256 RESID 4 (L): N 121.540 121.540 119.593 1.947 RESID 4 (L): HA 3.693 3.693 4.117 -0.424 RESID 4 (L): C 177.649 177.649 178.248 -0.599 RESID 4 (L): CA 59.703 59.703 58.331 1.372 RESID 4 (L): CB 42.335 42.335 41.193 1.142 RESID 4 (L): H 7.447 7.447 7.824 -0.377 RESID 5 (E): N 118.441 118.441 120.305 -1.864 RESID 5 (E): HA 3.891 3.891 3.943 -0.052 RESID 5 (E): C 178.162 178.162 178.096 0.066 RESID 5 (E): CA 59.622 59.622 59.049 0.573 RESID 5 (E): CB 29.077 29.077 29.049 0.028 RESID 5 (E): H 8.561 8.561 7.780 0.781 RESID 6 (A): N 122.005 122.005 121.731 0.274 RESID 6 (A): HA 4.132 4.132 4.202 -0.070 RESID 6 (A): C 180.421 180.421 179.901 0.520 RESID 6 (A): CA 55.279 55.279 54.859 0.419 RESID 6 (A): CB 18.766 18.766 18.296 0.470 RESID 6 (A): H 8.205 8.205 8.246 -0.041 RESID 7 (V): N 116.985 116.985 119.647 -2.662 RESID 7 (V): HA 3.509 3.509 3.584 -0.075 RESID 7 (V): C 177.034 177.034 177.566 -0.532 RESID 7 (V): CA 67.363 67.363 66.943 0.420 RESID 7 (V): CB 31.439 31.439 31.688 -0.249 RESID 7 (V): H 8.392 8.392 8.077 0.315 RESID 8 (R): N 121.674 121.674 118.726 2.948 RESID 8 (R): HA 3.664 3.664 4.054 -0.390 RESID 8 (R): C 177.810 177.810 178.543 -0.733 RESID 8 (R): CA 60.525 60.525 59.121 1.404 RESID 8 (R): CB 30.666 30.666 29.446 1.220 RESID 8 (R): H 8.784 8.784 8.347 0.437 RESID 9 (N): N 118.102 118.102 118.941 -0.839 RESID 9 (N): HA 4.284 4.284 4.516 -0.232 RESID 9 (N): C 177.890 177.890 177.331 0.559 RESID 9 (N): CA 56.254 56.254 56.464 -0.210 RESID 9 (N): CB 37.588 37.588 38.472 -0.884 RESID 9 (N): H 8.144 8.144 8.014 0.130 RESID 10 (I): N 123.614 123.614 120.420 3.194 RESID 10 (I): HA 3.792 3.792 3.661 0.131 RESID 10 (I): C 177.810 177.810 177.905 -0.095 RESID 10 (I): CA 65.258 65.258 65.266 -0.008 RESID 10 (I): CB 38.734 38.734 38.068 0.666 RESID 10 (I): H 8.137 8.137 7.822 0.315 RESID 11 (L): N 119.797 119.797 119.716 0.081 RESID 11 (L): HA 3.786 3.786 4.028 -0.242 RESID 11 (L): C 179.039 179.039 179.421 -0.382 RESID 11 (L): CA 58.710 58.710 58.031 0.679 RESID 11 (L): CB 42.076 42.076 41.367 0.709 RESID 11 (L): H 8.637 8.637 8.665 -0.028 RESID 12 (G): N 103.682 103.682 105.701 -2.019 RESID 12 (G): C 175.242 175.242 175.213 0.029 RESID 12 (G): CA 47.718 47.718 47.011 0.707 RESID 12 (G): H 8.513 8.513 8.225 0.288 RESID 13 (D): N 122.235 122.235 121.157 1.078 RESID 13 (D): HA 4.585 4.585 4.690 -0.105 RESID 13 (D): C 179.013 179.013 177.963 1.050 RESID 13 (D): CA 56.916 56.916 56.112 0.804 RESID 13 (D): CB 41.046 41.046 41.541 -0.495 RESID 13 (D): H 7.968 7.968 7.708 0.260 RESID 14 (V): N 120.841 120.841 119.881 0.960 RESID 14 (V): HA 3.677 3.677 3.814 -0.137 RESID 14 (V): C 177.797 177.797 177.848 -0.051 RESID 14 (V): CA 66.004 66.004 65.614 0.390 RESID 14 (V): CB 32.232 32.232 32.237 -0.005 RESID 14 (V): H 8.765 8.765 8.151 0.614 RESID 15 (L): N 114.630 114.630 115.607 -0.977 RESID 15 (L): HA 4.281 4.281 4.357 -0.076 RESID 15 (L): C 175.483 175.483 176.706 -1.223 RESID 15 (L): CA 54.170 54.170 54.646 -0.476 RESID 15 (L): CB 40.694 40.694 41.097 -0.403 RESID 15 (L): H 7.942 7.942 7.926 0.016 RESID 16 (N): N 116.887 116.887 117.113 -0.226 RESID 16 (N): HA 4.534 4.534 4.541 -0.007 RESID 16 (N): C 175.668 175.668 175.060 0.608 RESID 16 (N): CA 53.920 53.920 53.822 0.098 RESID 16 (N): CB 36.858 36.858 37.413 -0.555 RESID 16 (N): H 7.561 7.561 7.864 -0.303 RESID 17 (L): N 114.676 114.676 120.304 -5.628 RESID 17 (L): HA 4.070 4.070 4.203 -0.133 RESID 17 (L): C 178.415 178.415 178.097 0.318 RESID 17 (L): CA 55.744 55.744 56.109 -0.365 RESID 17 (L): CB 43.276 43.276 42.397 0.879 RESID 17 (L): H 8.233 8.233 7.729 0.504 RESID 18 (G): N 109.665 109.665 107.712 1.953 RESID 18 (G): CA 46.305 46.305 46.739 -0.434 RESID 18 (G): H 8.678 8.678 7.863 0.815 RESID 19 (E): HA 4.128 4.128 4.318 -0.190 RESID 19 (E): C 178.328 178.328 177.729 0.599 RESID 19 (E): CA 58.264 58.264 56.511 1.753 RESID 19 (E): CB 29.080 29.080 30.053 -0.973 RESID 20 (R): N 118.936 118.936 120.154 -1.218 RESID 20 (R): HA 4.175 4.175 4.076 0.099 RESID 20 (R): C 178.912 178.912 177.457 1.455 RESID 20 (R): CA 58.237 58.237 58.933 -0.696 RESID 20 (R): CB 30.056 30.056 30.286 -0.230 RESID 20 (R): H 7.979 7.979 7.776 0.203 RESID 21 (K): N 119.087 119.087 113.942 5.145 RESID 21 (K): HA 3.748 3.748 4.104 -0.356 RESID 21 (K): C 176.559 176.559 177.108 -0.549 RESID 21 (K): CA 59.098 59.098 58.763 0.335 RESID 21 (K): CB 31.981 31.981 31.564 0.417 RESID 21 (K): H 7.719 7.719 8.325 -0.606 RESID 22 (H): N 115.571 115.571 117.779 -2.208 RESID 22 (H): HA 4.428 4.428 4.385 0.043 RESID 22 (H): C 176.288 176.288 176.720 -0.432 RESID 22 (H): CA 57.784 57.784 58.428 -0.644 RESID 22 (H): CB 30.470 30.470 29.962 0.508 RESID 22 (H): H 7.124 7.124 7.515 -0.391 RESID 23 (T): N 107.890 107.890 112.692 -4.802 RESID 23 (T): HA 4.355 4.355 4.403 -0.048 RESID 23 (T): C 174.650 174.650 174.895 -0.245 RESID 23 (T): CA 61.627 61.627 63.439 -1.812 RESID 23 (T): CB 69.475 69.475 69.354 0.121 RESID 23 (T): H 7.441 7.441 7.817 -0.376 RESID 24 (L): N 121.435 121.435 119.361 2.074 RESID 24 (L): HA 4.623 4.623 4.796 -0.173 RESID 24 (L): C 176.537 176.537 175.825 0.712 RESID 24 (L): CA 54.590 54.590 53.049 1.541 RESID 24 (L): CB 43.117 43.117 43.518 -0.401 RESID 24 (L): H 7.059 7.059 7.318 -0.259 RESID 25 (T): N 116.104 116.104 110.979 5.125 RESID 25 (T): HA 4.605 4.605 4.512 0.093 RESID 25 (T): C 175.526 175.526 175.908 -0.382 RESID 25 (T): CA 59.878 59.878 60.057 -0.179 RESID 25 (T): CB 71.752 71.752 71.383 0.369 RESID 25 (T): H 9.432 9.432 8.113 1.319 RESID 26 (A): N 122.234 122.234 122.926 -0.692 RESID 26 (A): HA 3.809 3.809 4.105 -0.296 RESID 26 (A): CA 55.593 55.593 54.705 0.888 RESID 26 (A): CB 18.654 18.654 18.322 0.332 RESID 26 (A): H 9.142 9.142 8.783 0.359 RESID 27 (S): HA 4.448 4.448 4.293 0.155 RESID 27 (S): C 174.637 174.637 174.862 -0.225 RESID 27 (S): CA 58.348 58.348 60.225 -1.877 RESID 27 (S): CB 63.704 63.704 63.093 0.611 RESID 28 (S): N 122.032 122.032 118.991 3.041 RESID 28 (S): HA 4.269 4.269 4.363 -0.094 RESID 28 (S): C 172.904 172.904 174.091 -1.187 RESID 28 (S): CA 60.846 60.846 59.502 1.344 RESID 28 (S): CB 63.063 63.063 63.895 -0.832 RESID 28 (S): H 8.157 8.157 7.397 0.760 RESID 29 (V): N 127.079 127.079 126.873 0.206 RESID 29 (V): HA 4.342 4.342 4.200 0.142 RESID 29 (V): C 176.612 176.612 175.866 0.746 RESID 29 (V): CA 62.448 62.448 62.995 -0.547 RESID 29 (V): CB 32.225 32.225 32.622 -0.397 RESID 29 (V): H 8.505 8.505 8.699 -0.194 RESID 30 (L): N 126.014 126.014 126.086 -0.072 RESID 30 (L): HA 4.795 4.795 4.663 0.132 RESID 30 (L): C 176.569 176.569 176.932 -0.363 RESID 30 (L): CA 54.532 54.532 55.368 -0.836 RESID 30 (L): CB 41.004 41.004 42.940 -1.936 RESID 30 (L): H 7.954 7.954 8.523 -0.569 RESID 31 (L): N 122.601 122.601 120.661 1.940 RESID 31 (L): HA 4.086 4.086 3.975 0.111 RESID 31 (L): C 177.683 177.683 177.481 0.202 RESID 31 (L): CA 57.374 57.374 56.592 0.782 RESID 31 (L): CB 41.819 41.819 41.950 -0.131 RESID 31 (L): H 7.777 7.777 8.038 -0.261 RESID 32 (G): N 114.941 114.941 114.148 0.793 RESID 32 (G): C 173.612 173.612 174.414 -0.802 RESID 32 (G): CA 45.558 45.558 45.627 -0.069 RESID 32 (G): H 9.121 9.121 8.972 0.149 RESID 33 (N): N 117.901 117.901 121.488 -3.587 RESID 33 (N): HA 4.930 4.930 4.803 0.127 RESID 33 (N): C 174.458 174.458 176.124 -1.666 RESID 33 (N): CA 53.819 53.819 53.993 -0.174 RESID 33 (N): CB 41.547 41.547 39.668 1.879 RESID 33 (N): H 7.789 7.789 7.681 0.108 RESID 34 (I): N 120.163 120.163 122.836 -2.673 RESID 34 (I): HA 4.537 4.537 4.307 0.230 RESID 34 (I): CA 58.001 58.001 58.580 -0.579 RESID 34 (I): CB 38.093 38.093 36.034 2.059 RESID 34 (I): H 7.703 7.703 8.069 -0.366 RESID 35 (P): HA 4.173 4.173 4.407 -0.234 RESID 35 (P): C 177.969 177.969 176.825 1.144 RESID 35 (P): CA 65.276 65.276 64.332 0.944 RESID 35 (P): CB 31.934 31.934 31.976 -0.042 RESID 36 (E): N 116.701 116.701 116.684 0.017 RESID 36 (E): HA 3.972 3.972 4.346 -0.374 RESID 36 (E): C 176.612 176.612 175.969 0.643 RESID 36 (E): CA 59.347 59.347 55.808 3.539 RESID 36 (E): CB 29.832 29.832 29.383 0.449 RESID 36 (E): H 9.581 9.581 8.658 0.923 RESID 37 (L): N 121.189 121.189 123.976 -2.787 RESID 37 (L): HA 4.312 4.312 4.310 0.002 RESID 37 (L): C 173.353 173.353 175.786 -2.433 RESID 37 (L): CA 53.278 53.278 54.829 -1.551 RESID 37 (L): CB 40.999 40.999 40.435 0.564 RESID 37 (L): H 7.560 7.560 7.194 0.366 RESID 38 (D): N 126.468 126.468 124.673 1.795 RESID 38 (D): HA 4.715 4.715 4.701 0.014 RESID 38 (D): C 175.828 175.828 177.114 -1.286 RESID 38 (D): CA 51.920 51.920 53.122 -1.202 RESID 38 (D): CB 41.556 41.556 44.121 -2.565 RESID 38 (D): H 7.527 7.527 7.716 -0.189 RESID 39 (S): N 113.128 113.128 116.765 -3.637 RESID 39 (S): HA 4.019 4.019 4.087 -0.068 RESID 39 (S): C 175.854 175.854 176.917 -1.063 RESID 39 (S): CA 61.276 61.276 61.722 -0.446 RESID 39 (S): CB 65.520 65.520 63.007 2.513 RESID 39 (S): H 8.623 8.623 8.526 0.097 RESID 40 (M): N 121.706 121.706 117.937 3.769 RESID 40 (M): HA 4.303 4.303 4.245 0.058 RESID 40 (M): C 177.755 177.755 178.040 -0.285 RESID 40 (M): CA 57.714 57.714 56.762 0.952 RESID 40 (M): CB 32.386 32.386 31.523 0.863 RESID 40 (M): H 7.802 7.802 8.062 -0.260 RESID 41 (A): N 124.277 124.277 121.837 2.440 RESID 41 (A): HA 4.171 4.171 4.101 0.070 RESID 41 (A): C 179.893 179.893 179.448 0.445 RESID 41 (A): CA 55.101 55.101 54.929 0.172 RESID 41 (A): CB 19.656 19.656 17.935 1.721 RESID 41 (A): H 8.295 8.295 8.063 0.232 RESID 42 (V): N 118.186 118.186 115.378 2.808 RESID 42 (V): HA 2.993 2.993 3.474 -0.481 RESID 42 (V): C 177.327 177.327 177.508 -0.181 RESID 42 (V): CA 67.312 67.312 65.622 1.690 RESID 42 (V): CB 31.192 31.192 31.056 0.136 RESID 42 (V): H 8.019 8.019 7.467 0.552 RESID 43 (V): N 118.361 118.361 121.435 -3.074 RESID 43 (V): HA 3.564 3.564 3.498 0.066 RESID 43 (V): C 178.520 178.520 178.104 0.416 RESID 43 (V): CA 66.557 66.557 66.493 0.064 RESID 43 (V): CB 31.500 31.500 31.180 0.320 RESID 43 (V): H 6.942 6.942 7.360 -0.418 RESID 44 (N): N 119.476 119.476 118.560 0.916 RESID 44 (N): HA 4.562 4.562 4.463 0.099 RESID 44 (N): C 178.760 178.760 178.147 0.613 RESID 44 (N): CA 55.836 55.836 56.293 -0.457 RESID 44 (N): CB 37.807 37.807 38.228 -0.421 RESID 44 (N): H 7.789 7.789 7.959 -0.170 RESID 45 (V): N 124.029 124.029 116.564 7.465 RESID 45 (V): HA 3.618 3.618 3.922 -0.304 RESID 45 (V): C 177.100 177.100 177.839 -0.739 RESID 45 (V): CA 67.366 67.366 65.987 1.379 RESID 45 (V): CB 31.460 31.460 31.640 -0.180 RESID 45 (V): H 9.055 9.055 7.714 1.341 RESID 46 (I): N 121.006 121.006 122.558 -1.552 RESID 46 (I): HA 3.788 3.788 3.720 0.068 RESID 46 (I): C 177.871 177.871 177.952 -0.081 RESID 46 (I): CA 65.262 65.262 65.598 -0.336 RESID 46 (I): CB 36.167 36.167 37.633 -1.466 RESID 46 (I): H 8.509 8.509 7.835 0.674 RESID 47 (T): N 116.096 116.096 116.306 -0.210 RESID 47 (T): HA 4.391 4.391 3.878 0.513 RESID 47 (T): C 176.365 176.365 176.093 0.272 RESID 47 (T): CA 66.256 66.256 67.263 -1.007 RESID 47 (T): CB 69.098 69.098 68.216 0.882 RESID 47 (T): H 8.512 8.512 7.921 0.591 RESID 48 (A): N 123.948 123.948 124.084 -0.136 RESID 48 (A): HA 4.303 4.303 4.009 0.294 RESID 48 (A): C 181.452 181.452 179.565 1.887 RESID 48 (A): CA 55.183 55.183 55.190 -0.007 RESID 48 (A): CB 19.422 19.422 18.265 1.157 RESID 48 (A): H 7.802 7.802 7.866 -0.064 RESID 49 (L): N 121.199 121.199 119.305 1.894 RESID 49 (L): HA 4.223 4.223 4.238 -0.015 RESID 49 (L): C 178.192 178.192 179.817 -1.625 RESID 49 (L): CA 58.561 58.561 58.202 0.359 RESID 49 (L): CB 42.451 42.451 40.843 1.608 RESID 49 (L): H 8.802 8.802 8.332 0.470 RESID 50 (E): N 119.782 119.782 118.660 1.122 RESID 50 (E): HA 3.490 3.490 4.108 -0.618 RESID 50 (E): C 180.303 180.303 179.920 0.383 RESID 50 (E): CA 59.851 59.851 59.196 0.655 RESID 50 (E): CB 31.108 31.108 28.950 2.158 RESID 50 (E): H 8.762 8.762 8.212 0.550 RESID 51 (E): N 116.902 116.902 119.252 -2.350 RESID 51 (E): HA 4.052 4.052 4.077 -0.025 RESID 51 (E): C 178.334 178.334 179.175 -0.841 RESID 51 (E): CA 58.618 58.618 58.612 0.006 RESID 51 (E): CB 30.082 30.082 29.277 0.805 RESID 51 (E): H 7.953 7.953 7.865 0.088 RESID 52 (Y): N 119.999 119.999 117.591 2.408 RESID 52 (Y): HA 3.882 3.882 4.343 -0.461 RESID 52 (Y): C 177.384 177.384 177.922 -0.538 RESID 52 (Y): CA 61.600 61.600 60.488 1.112 RESID 52 (Y): CB 39.645 39.645 38.615 1.030 RESID 52 (Y): H 8.078 8.078 7.897 0.181 RESID 53 (F): N 113.650 113.650 115.205 -1.555 RESID 53 (F): HA 4.186 4.186 4.524 -0.338 RESID 53 (F): C 174.485 174.485 175.475 -0.990 RESID 53 (F): CA 59.244 59.244 58.917 0.327 RESID 53 (F): CB 40.040 40.040 39.279 0.761 RESID 53 (F): H 8.244 8.244 8.288 -0.044 RESID 54 (D): N 119.712 119.712 116.586 3.126 RESID 54 (D): HA 4.380 4.380 4.475 -0.095 RESID 54 (D): C 174.118 174.118 175.449 -1.331 RESID 54 (D): CA 54.863 54.863 55.693 -0.830 RESID 54 (D): CB 39.156 39.156 39.106 0.050 RESID 54 (D): H 7.596 7.596 8.158 -0.562 RESID 55 (F): N 113.804 113.804 115.515 -1.711 RESID 55 (F): HA 5.075 5.075 4.947 0.128 RESID 55 (F): C 174.384 174.384 173.620 0.764 RESID 55 (F): CA 54.436 54.436 55.752 -1.316 RESID 55 (F): CB 40.630 40.630 41.632 -1.002 RESID 55 (F): H 7.725 7.725 8.057 -0.333 RESID 56 (S): N 114.319 114.319 115.999 -1.680 RESID 56 (S): HA 5.149 5.149 4.795 0.354 RESID 56 (S): C 174.100 174.100 173.022 1.078 RESID 56 (S): CA 56.800 56.800 56.590 0.209 RESID 56 (S): CB 65.011 65.011 64.522 0.489 RESID 56 (S): H 8.727 8.727 8.146 0.581 RESID 57 (V): N 128.316 128.316 125.239 3.077 RESID 57 (V): HA 4.244 4.244 3.769 0.475 RESID 57 (V): C 175.637 175.637 175.486 0.151 RESID 57 (V): CA 61.754 61.754 63.099 -1.345 RESID 57 (V): CB 32.873 32.873 32.223 0.650 RESID 57 (V): H 10.222 10.222 8.117 2.105 RESID 58 (D): N 130.058 130.058 126.851 3.207 RESID 58 (D): HA 4.846 4.846 4.562 0.284 RESID 58 (D): C 177.205 177.205 176.671 0.534 RESID 58 (D): CA 53.476 53.476 54.254 -0.778 RESID 58 (D): CB 42.665 42.665 43.637 -0.972 RESID 58 (D): H 9.396 9.396 8.412 0.984 RESID 59 (D): N 122.564 122.564 125.035 -2.471 RESID 59 (D): HA 4.280 4.280 4.453 -0.173 RESID 59 (D): C 177.291 177.291 177.082 0.209 RESID 59 (D): CA 57.460 57.460 56.845 0.615 RESID 59 (D): CB 40.730 40.730 41.163 -0.433 RESID 59 (D): H 8.696 8.696 8.831 -0.135 RESID 60 (D): N 115.817 115.817 118.393 -2.576 RESID 60 (D): HA 4.559 4.559 4.588 -0.029 RESID 60 (D): C 176.939 176.939 176.839 0.100 RESID 60 (D): CA 54.861 54.861 55.756 -0.895 RESID 60 (D): CB 40.415 40.415 40.993 -0.578 RESID 60 (D): H 8.460 8.460 8.063 0.397 RESID 61 (E): N 118.478 118.478 118.351 0.127 RESID 61 (E): HA 4.301 4.301 4.373 -0.072 RESID 61 (E): C 175.841 175.841 176.897 -1.056 RESID 61 (E): CA 57.304 57.304 57.025 0.279 RESID 61 (E): CB 31.491 31.491 30.780 0.711 RESID 61 (E): H 7.903 7.903 7.793 0.110 RESID 62 (I): N 117.759 117.759 122.190 -4.431 RESID 62 (I): HA 4.165 4.165 3.984 0.181 RESID 62 (I): C 174.069 174.069 175.616 -1.547 RESID 62 (I): CA 59.494 59.494 62.208 -2.714 RESID 62 (I): CB 39.135 39.135 37.041 2.094 RESID 62 (I): H 7.396 7.396 7.407 -0.011 RESID 63 (S): N 119.980 119.980 122.335 -2.355 RESID 63 (S): HA 4.789 4.789 4.715 0.074 RESID 63 (S): CA 56.772 56.772 56.411 0.361 RESID 63 (S): CB 66.916 66.916 65.948 0.968 RESID 63 (S): H 8.384 8.384 8.404 -0.020 RESID 64 (A): HA 4.027 4.027 4.385 -0.358 RESID 64 (A): C 180.211 180.211 179.834 0.377 RESID 64 (A): CA 55.501 55.501 54.512 0.989 RESID 64 (A): CB 18.010 18.010 18.856 -0.846 RESID 65 (Q): N 116.123 116.123 116.759 -0.636 RESID 65 (Q): HA 4.065 4.065 4.225 -0.160 RESID 65 (Q): C 178.564 178.564 178.175 0.389 RESID 65 (Q): CA 58.739 58.739 57.401 1.338 RESID 65 (Q): CB 28.443 28.443 27.898 0.545 RESID 65 (Q): H 7.990 7.990 7.909 0.081 RESID 66 (T): N 119.153 119.153 117.230 1.923 RESID 66 (T): HA 3.631 3.631 3.706 -0.075 RESID 66 (T): C 174.748 174.748 175.057 -0.309 RESID 66 (T): CA 66.591 66.591 65.550 1.041 RESID 66 (T): CB 68.702 68.702 68.452 0.250 RESID 66 (T): H 7.738 7.738 7.284 0.454 RESID 67 (F): N 115.088 115.088 118.108 -3.020 RESID 67 (F): HA 4.237 4.237 4.569 -0.332 RESID 67 (F): C 173.600 173.600 176.086 -2.486 RESID 67 (F): CA 57.522 57.522 57.625 -0.103 RESID 67 (F): CB 39.706 39.706 37.800 1.906 RESID 67 (F): H 7.180 7.180 7.697 -0.517 RESID 68 (E): N 122.222 122.222 119.176 3.046 RESID 68 (E): HA 4.167 4.167 4.086 0.081 RESID 68 (E): C 178.581 178.581 176.888 1.693 RESID 68 (E): CA 60.726 60.726 59.237 1.489 RESID 68 (E): CB 30.748 30.748 30.028 0.720 RESID 68 (E): H 7.421 7.421 7.621 -0.200 RESID 69 (T): N 106.383 106.383 108.513 -2.130 RESID 69 (T): HA 5.477 5.477 4.855 0.622 RESID 69 (T): C 174.775 174.775 174.329 0.446 RESID 69 (T): CA 58.798 58.798 59.504 -0.706 RESID 69 (T): CB 74.841 74.841 72.899 1.942 RESID 69 (T): H 8.534 8.534 7.324 1.210 RESID 70 (L): N 120.326 120.326 123.017 -2.691 RESID 70 (L): HA 4.143 4.143 4.091 0.052 RESID 70 (L): C 178.174 178.174 178.108 0.066 RESID 70 (L): CA 58.266 58.266 57.822 0.444 RESID 70 (L): CB 40.870 40.870 42.033 -1.163 RESID 70 (L): H 7.991 7.991 8.782 -0.791 RESID 71 (G): N 106.588 106.588 104.421 2.167 RESID 71 (G): C 175.300 175.300 175.896 -0.596 RESID 71 (G): CA 47.337 47.337 47.401 -0.064 RESID 71 (G): H 9.019 9.019 8.389 0.630 RESID 72 (S): N 120.200 120.200 118.594 1.606 RESID 72 (S): HA 4.090 4.090 4.285 -0.195 RESID 72 (S): C 177.631 177.631 176.319 1.312 RESID 72 (S): CA 62.329 62.329 62.220 0.109 RESID 72 (S): H 8.709 8.709 7.328 1.381 RESID 73 (L): N 129.169 129.169 121.100 8.069 RESID 73 (L): HA 4.240 4.240 3.779 0.461 RESID 73 (L): C 176.439 176.439 178.817 -2.378 RESID 73 (L): CA 57.802 57.802 56.910 0.892 RESID 73 (L): CB 41.859 41.859 40.232 1.627 RESID 73 (L): H 7.800 7.800 7.274 0.526 RESID 74 (A): N 121.721 121.721 122.518 -0.797 RESID 74 (A): HA 3.989 3.989 3.915 0.074 RESID 74 (A): C 180.456 180.456 179.537 0.919 RESID 74 (A): CA 55.702 55.702 55.249 0.453 RESID 74 (A): CB 17.716 17.716 18.363 -0.648 RESID 74 (A): H 8.612 8.612 8.310 0.302 RESID 75 (L): N 122.095 122.095 119.148 2.947 RESID 75 (L): HA 4.057 4.057 3.892 0.165 RESID 75 (L): C 178.805 178.805 179.197 -0.392 RESID 75 (L): CA 57.769 57.769 57.580 0.189 RESID 75 (L): CB 41.822 41.822 40.384 1.438 RESID 75 (L): H 8.777 8.777 7.943 0.834 RESID 76 (F): N 122.741 122.741 117.928 4.813 RESID 76 (F): HA 4.262 4.262 4.028 0.234 RESID 76 (F): C 176.878 176.878 178.732 -1.854 RESID 76 (F): CA 61.232 61.232 61.552 -0.320 RESID 76 (F): CB 38.549 38.549 38.320 0.229 RESID 76 (F): H 7.889 7.889 8.120 -0.231 RESID 77 (V): N 119.641 119.641 115.548 4.093 RESID 77 (V): HA 2.778 2.778 3.641 -0.863 RESID 77 (V): C 176.414 176.414 177.731 -1.317 RESID 77 (V): CA 66.968 66.968 66.467 0.501 RESID 77 (V): CB 31.186 31.186 31.117 0.069 RESID 77 (V): H 7.599 7.599 8.045 -0.446 RESID 78 (E): N 118.850 118.850 120.457 -1.607 RESID 78 (E): HA 3.773 3.773 4.246 -0.473 RESID 78 (E): C 179.007 179.007 178.659 0.348 RESID 78 (E): CA 59.540 59.540 59.099 0.441 RESID 78 (E): CB 29.778 29.778 29.558 0.220 RESID 78 (E): H 7.740 7.740 8.082 -0.342 RESID 79 (H): N 120.328 120.328 117.881 2.447 RESID 79 (H): HA 4.201 4.201 4.446 -0.245 RESID 79 (H): C 178.242 178.242 177.840 0.402 RESID 79 (H): CA 59.238 59.238 58.223 1.015 RESID 79 (H): CB 29.938 29.938 30.069 -0.131 RESID 79 (H): H 8.354 8.354 7.960 0.394 RESID 80 (K): N 121.044 121.044 120.080 0.964 RESID 80 (K): HA 3.567 3.567 4.262 -0.695 RESID 80 (K): C 179.199 179.199 178.504 0.695 RESID 80 (K): CA 56.987 56.987 58.163 -1.176 RESID 80 (K): CB 30.176 30.176 32.303 -2.127 RESID 80 (K): H 7.908 7.908 7.779 0.129 RESID 81 (L): N 118.698 118.698 118.246 0.452 RESID 81 (L): HA 4.158 4.158 4.338 -0.180 RESID 81 (L): C 178.593 178.593 178.725 -0.132 RESID 81 (L): CA 56.396 56.396 55.877 0.519 RESID 81 (L): CB 42.309 42.309 41.126 1.183 RESID 81 (L): H 7.784 7.784 8.131 -0.347 RESID 82 (S): N 114.826 114.826 112.858 1.968 RESID 82 (S): HA 4.358 4.358 4.316 0.042 RESID 82 (S): C 174.810 174.810 174.127 0.683 RESID 82 (S): CA 59.567 59.567 59.481 0.086 RESID 82 (S): CB 63.859 63.859 64.045 -0.186 RESID 82 (S): H 7.738 7.738 8.090 -0.352 N HA C CA CB H RESID 3 (H): -3.169 0.382 -1.490 0.150 0.950 0.256 RESID 4 (L): 1.947 -0.424 -0.599 1.372 1.142 -0.377 RESID 5 (E): -1.864 -0.052 0.066 0.573 0.028 0.781 RESID 6 (A): 0.274 -0.070 0.520 0.419 0.470 -0.041 RESID 7 (V): -2.662 -0.075 -0.532 0.420 -0.249 0.315 RESID 8 (R): 2.948 -0.390 -0.733 1.404 1.220 0.437 RESID 9 (N): -0.839 -0.232 0.559 -0.210 -0.884 0.130 RESID 10 (I): 3.194 0.131 -0.095 -0.008 0.666 0.315 RESID 11 (L): 0.081 -0.242 -0.382 0.679 0.709 -0.028 RESID 12 (G): -2.019 ----- 0.029 0.707 ----- 0.288 RESID 13 (D): 1.078 -0.105 1.050 0.804 -0.495 0.260 RESID 14 (V): 0.960 -0.137 -0.051 0.390 -0.005 0.614 RESID 15 (L): -0.977 -0.076 -1.223 -0.476 -0.403 0.016 RESID 16 (N): -0.226 -0.007 0.608 0.098 -0.555 -0.303 RESID 17 (L): -5.628 -0.133 0.318 -0.365 0.879 0.504 RESID 18 (G): 1.953 ----- ----- -0.434 ----- 0.815 RESID 19 (E): ----- -0.190 0.599 1.753 -0.973 ----- RESID 20 (R): -1.218 0.099 1.455 -0.696 -0.230 0.203 RESID 21 (K): 5.145 -0.356 -0.549 0.335 0.417 -0.606 RESID 22 (H): -2.208 0.043 -0.432 -0.644 0.508 -0.391 RESID 23 (T): -4.802 -0.048 -0.245 -1.812 0.121 -0.376 RESID 24 (L): 2.074 -0.173 0.712 1.541 -0.401 -0.259 RESID 25 (T): 5.125 0.093 -0.382 -0.179 0.369 1.319 RESID 26 (A): -0.692 -0.296 ----- 0.888 0.332 0.359 RESID 27 (S): ----- 0.155 -0.225 -1.877 0.611 ----- RESID 28 (S): 3.041 -0.094 -1.187 1.344 -0.832 0.760 RESID 29 (V): 0.206 0.142 0.746 -0.547 -0.397 -0.194 RESID 30 (L): -0.072 0.132 -0.363 -0.836 -1.936 -0.569 RESID 31 (L): 1.940 0.111 0.202 0.782 -0.131 -0.261 RESID 32 (G): 0.793 ----- -0.802 -0.069 ----- 0.149 RESID 33 (N): -3.587 0.127 -1.666 -0.174 1.879 0.108 RESID 34 (I): -2.673 0.230 ----- -0.579 2.059 -0.366 RESID 35 (P): ----- -0.234 1.144 0.944 -0.042 ----- RESID 36 (E): 0.017 -0.374 0.643 3.539 0.449 0.923 RESID 37 (L): -2.787 0.002 -2.433 -1.551 0.564 0.366 RESID 38 (D): 1.795 0.014 -1.286 -1.202 -2.565 -0.189 RESID 39 (S): -3.637 -0.068 -1.063 -0.446 2.513 0.097 RESID 40 (M): 3.769 0.058 -0.285 0.952 0.863 -0.260 RESID 41 (A): 2.440 0.070 0.445 0.172 1.721 0.232 RESID 42 (V): 2.808 -0.481 -0.181 1.690 0.136 0.552 RESID 43 (V): -3.074 0.066 0.416 0.064 0.320 -0.418 RESID 44 (N): 0.916 0.099 0.613 -0.457 -0.421 -0.170 RESID 45 (V): 7.465 -0.304 -0.739 1.379 -0.180 1.341 RESID 46 (I): -1.552 0.068 -0.081 -0.336 -1.466 0.674 RESID 47 (T): -0.210 0.513 0.272 -1.007 0.882 0.591 RESID 48 (A): -0.136 0.294 1.887 -0.007 1.157 -0.064 RESID 49 (L): 1.894 -0.015 -1.625 0.359 1.608 0.470 RESID 50 (E): 1.122 -0.618 0.383 0.655 2.158 0.550 RESID 51 (E): -2.350 -0.025 -0.841 0.006 0.805 0.088 RESID 52 (Y): 2.408 -0.461 -0.538 1.112 1.030 0.181 RESID 53 (F): -1.555 -0.338 -0.990 0.327 0.761 -0.044 RESID 54 (D): 3.126 -0.095 -1.331 -0.830 0.050 -0.562 RESID 55 (F): -1.711 0.128 0.764 -1.316 -1.002 -0.333 RESID 56 (S): -1.680 0.354 1.078 0.209 0.489 0.581 RESID 57 (V): 3.077 0.475 0.151 -1.345 0.650 2.105 RESID 58 (D): 3.207 0.284 0.534 -0.778 -0.972 0.984 RESID 59 (D): -2.471 -0.173 0.209 0.615 -0.433 -0.135 RESID 60 (D): -2.576 -0.029 0.100 -0.895 -0.578 0.397 RESID 61 (E): 0.127 -0.072 -1.056 0.279 0.711 0.110 RESID 62 (I): -4.431 0.181 -1.547 -2.714 2.094 -0.011 RESID 63 (S): -2.355 0.074 ----- 0.361 0.968 -0.020 RESID 64 (A): ----- -0.358 0.377 0.989 -0.846 ----- RESID 65 (Q): -0.636 -0.160 0.389 1.338 0.545 0.081 RESID 66 (T): 1.923 -0.075 -0.309 1.041 0.250 0.454 RESID 67 (F): -3.020 -0.332 -2.486 -0.103 1.906 -0.517 RESID 68 (E): 3.046 0.081 1.693 1.489 0.720 -0.200 RESID 69 (T): -2.130 0.622 0.446 -0.706 1.942 1.210 RESID 70 (L): -2.691 0.052 0.066 0.444 -1.163 -0.791 RESID 71 (G): 2.167 ----- -0.596 -0.064 ----- 0.630 RESID 72 (S): 1.606 -0.195 1.312 0.109 ----- 1.381 RESID 73 (L): 8.069 0.461 -2.378 0.892 1.627 0.526 RESID 74 (A): -0.797 0.074 0.919 0.453 -0.648 0.302 RESID 75 (L): 2.947 0.165 -0.392 0.189 1.438 0.834 RESID 76 (F): 4.813 0.234 -1.854 -0.320 0.229 -0.231 RESID 77 (V): 4.093 -0.863 -1.317 0.501 0.069 -0.446 RESID 78 (E): -1.607 -0.473 0.348 0.441 0.220 -0.342 RESID 79 (H): 2.447 -0.245 0.402 1.015 -0.131 0.394 RESID 80 (K): 0.964 -0.695 0.695 -1.176 -2.127 0.129 RESID 81 (L): 0.452 -0.180 -0.132 0.519 1.183 -0.347 RESID 82 (S): 1.968 0.042 0.683 0.086 -0.186 -0.352 DATA CS_STAT_INFO N RMS: 2.767 ppm Count: 77 Average Difference: -0.334 +/- 2.765 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 85 Average Difference: 0.027 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.946 ppm Count: 77 Average Difference: 0.149 +/- 0.940 ppm DATA CS_STAT_INFO CA RMS: 0.978 ppm Count: 81 Average Difference: -0.159 +/- 0.971 ppm DATA CS_STAT_INFO CB RMS: 1.052 ppm Count: 76 Average Difference: -0.283 +/- 1.020 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 77 Average Difference: -0.185 +/- 0.538 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.730 121.730 122.834 -1.104 RESID 2 (Q): HA 3.962 3.962 4.396 -0.434 RESID 2 (Q): C 177.291 177.291 177.422 -0.131 RESID 2 (Q): CA 58.391 58.391 57.179 1.212 RESID 2 (Q): CB 28.710 28.710 29.396 -0.686 RESID 2 (Q): H 8.511 8.511 9.239 -0.728 RESID 3 (H): N 116.878 116.878 120.221 -3.343 RESID 3 (H): HA 5.103 5.103 4.637 0.466 RESID 3 (H): C 175.501 175.501 177.423 -1.922 RESID 3 (H): CA 56.347 56.347 58.569 -2.222 RESID 3 (H): CB 30.627 30.627 29.947 0.680 RESID 3 (H): H 8.216 8.216 8.510 -0.294 RESID 4 (L): N 121.540 121.540 118.985 2.555 RESID 4 (L): HA 3.693 3.693 4.082 -0.389 RESID 4 (L): C 177.649 177.649 178.413 -0.764 RESID 4 (L): CA 59.703 59.703 58.125 1.578 RESID 4 (L): CB 42.335 42.335 41.257 1.078 RESID 4 (L): H 7.447 7.447 8.054 -0.607 RESID 5 (E): N 118.441 118.441 120.143 -1.702 RESID 5 (E): HA 3.891 3.891 3.966 -0.075 RESID 5 (E): C 178.162 178.162 178.233 -0.071 RESID 5 (E): CA 59.622 59.622 59.159 0.463 RESID 5 (E): CB 29.077 29.077 29.118 -0.041 RESID 5 (E): H 8.561 8.561 7.852 0.709 RESID 6 (A): N 122.005 122.005 121.395 0.610 RESID 6 (A): HA 4.132 4.132 4.243 -0.111 RESID 6 (A): C 180.421 180.421 180.123 0.298 RESID 6 (A): CA 55.279 55.279 54.754 0.525 RESID 6 (A): CB 18.766 18.766 18.236 0.530 RESID 6 (A): H 8.205 8.205 7.653 0.552 RESID 7 (V): N 116.985 116.985 119.997 -3.012 RESID 7 (V): HA 3.509 3.509 3.778 -0.269 RESID 7 (V): C 177.034 177.034 177.730 -0.696 RESID 7 (V): CA 67.363 67.363 66.727 0.636 RESID 7 (V): CB 31.439 31.439 31.169 0.270 RESID 7 (V): H 8.392 8.392 8.009 0.383 RESID 8 (R): N 121.674 121.674 119.221 2.453 RESID 8 (R): HA 3.664 3.664 4.057 -0.393 RESID 8 (R): C 177.810 177.810 178.646 -0.836 RESID 8 (R): CA 60.525 60.525 59.276 1.249 RESID 8 (R): CB 30.666 30.666 29.454 1.212 RESID 8 (R): H 8.784 8.784 8.205 0.579 RESID 9 (N): N 118.102 118.102 118.416 -0.314 RESID 9 (N): HA 4.284 4.284 4.524 -0.240 RESID 9 (N): C 177.890 177.890 177.157 0.733 RESID 9 (N): CA 56.254 56.254 55.973 0.281 RESID 9 (N): CB 37.588 37.588 38.312 -0.724 RESID 9 (N): H 8.144 8.144 7.854 0.290 RESID 10 (I): N 123.614 123.614 120.665 2.949 RESID 10 (I): HA 3.792 3.792 3.555 0.237 RESID 10 (I): C 177.810 177.810 177.894 -0.084 RESID 10 (I): CA 65.258 65.258 65.462 -0.204 RESID 10 (I): CB 38.734 38.734 38.093 0.641 RESID 10 (I): H 8.137 8.137 7.725 0.412 RESID 11 (L): N 119.797 119.797 119.016 0.781 RESID 11 (L): HA 3.786 3.786 4.128 -0.342 RESID 11 (L): C 179.039 179.039 179.260 -0.221 RESID 11 (L): CA 58.710 58.710 58.300 0.410 RESID 11 (L): CB 42.076 42.076 41.087 0.990 RESID 11 (L): H 8.637 8.637 8.461 0.176 RESID 12 (G): N 103.682 103.682 106.835 -3.153 RESID 12 (G): C 175.242 175.242 175.883 -0.641 RESID 12 (G): CA 47.718 47.718 47.120 0.598 RESID 12 (G): H 8.513 8.513 8.209 0.304 RESID 13 (D): N 122.235 122.235 121.670 0.565 RESID 13 (D): HA 4.585 4.585 4.503 0.082 RESID 13 (D): C 179.013 179.013 178.182 0.831 RESID 13 (D): CA 56.916 56.916 56.587 0.329 RESID 13 (D): CB 41.046 41.046 41.136 -0.090 RESID 13 (D): H 7.968 7.968 7.699 0.269 RESID 14 (V): N 120.841 120.841 119.962 0.879 RESID 14 (V): HA 3.677 3.677 3.800 -0.123 RESID 14 (V): C 177.797 177.797 177.838 -0.041 RESID 14 (V): CA 66.004 66.004 65.603 0.401 RESID 14 (V): CB 32.232 32.232 32.190 0.042 RESID 14 (V): H 8.765 8.765 8.001 0.764 RESID 15 (L): N 114.630 114.630 116.027 -1.397 RESID 15 (L): HA 4.281 4.281 4.386 -0.105 RESID 15 (L): C 175.483 175.483 176.530 -1.047 RESID 15 (L): CA 54.170 54.170 54.312 -0.142 RESID 15 (L): CB 40.694 40.694 40.703 -0.009 RESID 15 (L): H 7.942 7.942 7.931 0.011 RESID 16 (N): N 116.887 116.887 115.893 0.994 RESID 16 (N): HA 4.534 4.534 4.520 0.014 RESID 16 (N): C 175.668 175.668 175.569 0.099 RESID 16 (N): CA 53.920 53.920 53.709 0.211 RESID 16 (N): CB 36.858 36.858 37.502 -0.644 RESID 16 (N): H 7.561 7.561 8.002 -0.441 RESID 17 (L): N 114.676 114.676 117.636 -2.960 RESID 17 (L): HA 4.070 4.070 4.182 -0.112 RESID 17 (L): C 178.415 178.415 178.438 -0.023 RESID 17 (L): CA 55.744 55.744 55.661 0.083 RESID 17 (L): CB 43.276 43.276 41.532 1.744 RESID 17 (L): H 8.233 8.233 7.962 0.271 RESID 18 (G): N 109.665 109.665 106.710 2.955 RESID 18 (G): CA 46.305 46.305 46.882 -0.577 RESID 18 (G): H 8.678 8.678 7.840 0.838 RESID 19 (E): HA 4.128 4.128 4.319 -0.191 RESID 19 (E): C 178.328 178.328 178.084 0.244 RESID 19 (E): CA 58.264 58.264 56.799 1.465 RESID 19 (E): CB 29.080 29.080 29.850 -0.770 RESID 20 (R): N 118.936 118.936 120.866 -1.930 RESID 20 (R): HA 4.175 4.175 4.068 0.107 RESID 20 (R): C 178.912 178.912 177.624 1.288 RESID 20 (R): CA 58.237 58.237 58.855 -0.618 RESID 20 (R): CB 30.056 30.056 30.308 -0.252 RESID 20 (R): H 7.979 7.979 7.955 0.024 RESID 21 (K): N 119.087 119.087 116.327 2.760 RESID 21 (K): HA 3.748 3.748 4.140 -0.392 RESID 21 (K): C 176.559 176.559 177.921 -1.362 RESID 21 (K): CA 59.098 59.098 59.078 0.020 RESID 21 (K): CB 31.981 31.981 31.505 0.476 RESID 21 (K): H 7.719 7.719 8.222 -0.503 RESID 22 (H): N 115.571 115.571 118.042 -2.471 RESID 22 (H): HA 4.428 4.428 4.399 0.029 RESID 22 (H): C 176.288 176.288 176.182 0.106 RESID 22 (H): CA 57.784 57.784 58.466 -0.682 RESID 22 (H): CB 30.470 30.470 30.363 0.107 RESID 22 (H): H 7.124 7.124 7.467 -0.343 RESID 23 (T): N 107.890 107.890 112.405 -4.515 RESID 23 (T): HA 4.355 4.355 4.045 0.309 RESID 23 (T): C 174.650 174.650 175.131 -0.481 RESID 23 (T): CA 61.627 61.627 63.005 -1.378 RESID 23 (T): CB 69.475 69.475 69.251 0.224 RESID 23 (T): H 7.441 7.441 7.627 -0.186 RESID 24 (L): N 121.435 121.435 120.276 1.159 RESID 24 (L): HA 4.623 4.623 4.654 -0.031 RESID 24 (L): C 176.537 176.537 175.844 0.693 RESID 24 (L): CA 54.590 54.590 54.496 0.094 RESID 24 (L): CB 43.117 43.117 42.492 0.625 RESID 24 (L): H 7.059 7.059 7.436 -0.377 RESID 25 (T): N 116.104 116.104 114.966 1.138 RESID 25 (T): HA 4.605 4.605 4.530 0.075 RESID 25 (T): C 175.526 175.526 175.769 -0.243 RESID 25 (T): CA 59.878 59.878 60.118 -0.240 RESID 25 (T): CB 71.752 71.752 71.167 0.585 RESID 25 (T): H 9.432 9.432 7.885 1.547 RESID 26 (A): N 122.234 122.234 122.333 -0.099 RESID 26 (A): HA 3.809 3.809 4.201 -0.392 RESID 26 (A): CA 55.593 55.593 55.303 0.290 RESID 26 (A): CB 18.654 18.654 18.652 0.002 RESID 26 (A): H 9.142 9.142 8.592 0.550 RESID 27 (S): HA 4.448 4.448 4.450 -0.002 RESID 27 (S): C 174.637 174.637 174.240 0.397 RESID 27 (S): CA 58.348 58.348 59.010 -0.661 RESID 27 (S): CB 63.704 63.704 62.835 0.869 RESID 28 (S): N 122.032 122.032 117.054 4.978 RESID 28 (S): HA 4.269 4.269 4.561 -0.292 RESID 28 (S): C 172.904 172.904 173.066 -0.162 RESID 28 (S): CA 60.846 60.846 57.171 3.675 RESID 28 (S): CB 63.063 63.063 64.880 -1.817 RESID 28 (S): H 8.157 8.157 7.413 0.744 RESID 29 (V): N 127.079 127.079 125.126 1.953 RESID 29 (V): HA 4.342 4.342 4.273 0.069 RESID 29 (V): C 176.612 176.612 175.656 0.956 RESID 29 (V): CA 62.448 62.448 62.802 -0.354 RESID 29 (V): CB 32.225 32.225 32.874 -0.649 RESID 29 (V): H 8.505 8.505 8.521 -0.016 RESID 30 (L): N 126.014 126.014 125.974 0.040 RESID 30 (L): HA 4.795 4.795 4.664 0.131 RESID 30 (L): C 176.569 176.569 176.715 -0.146 RESID 30 (L): CA 54.532 54.532 55.581 -1.049 RESID 30 (L): CB 41.004 41.004 42.906 -1.902 RESID 30 (L): H 7.954 7.954 8.505 -0.551 RESID 31 (L): N 122.601 122.601 120.714 1.887 RESID 31 (L): HA 4.086 4.086 3.987 0.099 RESID 31 (L): C 177.683 177.683 177.368 0.315 RESID 31 (L): CA 57.374 57.374 56.951 0.423 RESID 31 (L): CB 41.819 41.819 41.881 -0.062 RESID 31 (L): H 7.777 7.777 7.890 -0.113 RESID 32 (G): N 114.941 114.941 115.292 -0.351 RESID 32 (G): C 173.612 173.612 174.248 -0.636 RESID 32 (G): CA 45.558 45.558 45.626 -0.068 RESID 32 (G): H 9.121 9.121 9.012 0.109 RESID 33 (N): N 117.901 117.901 120.325 -2.424 RESID 33 (N): HA 4.930 4.930 4.809 0.121 RESID 33 (N): C 174.458 174.458 175.766 -1.308 RESID 33 (N): CA 53.819 53.819 54.099 -0.280 RESID 33 (N): CB 41.547 41.547 39.672 1.875 RESID 33 (N): H 7.789 7.789 7.844 -0.055 RESID 34 (I): N 120.163 120.163 122.106 -1.943 RESID 34 (I): HA 4.537 4.537 4.465 0.072 RESID 34 (I): CA 58.001 58.001 57.851 0.150 RESID 34 (I): CB 38.093 38.093 36.348 1.745 RESID 34 (I): H 7.703 7.703 8.150 -0.447 RESID 35 (P): HA 4.173 4.173 4.474 -0.301 RESID 35 (P): C 177.969 177.969 176.788 1.181 RESID 35 (P): CA 65.276 65.276 64.166 1.110 RESID 35 (P): CB 31.934 31.934 31.996 -0.062 RESID 36 (E): N 116.701 116.701 116.650 0.051 RESID 36 (E): HA 3.972 3.972 4.424 -0.452 RESID 36 (E): C 176.612 176.612 175.315 1.297 RESID 36 (E): CA 59.347 59.347 56.137 3.210 RESID 36 (E): CB 29.832 29.832 29.498 0.334 RESID 36 (E): H 9.581 9.581 8.261 1.320 RESID 37 (L): N 121.189 121.189 124.113 -2.924 RESID 37 (L): HA 4.312 4.312 4.294 0.018 RESID 37 (L): C 173.353 173.353 175.768 -2.415 RESID 37 (L): CA 53.278 53.278 54.770 -1.492 RESID 37 (L): CB 40.999 40.999 40.509 0.490 RESID 37 (L): H 7.560 7.560 7.302 0.258 RESID 38 (D): N 126.468 126.468 124.463 2.005 RESID 38 (D): HA 4.715 4.715 4.734 -0.019 RESID 38 (D): C 175.828 175.828 176.766 -0.938 RESID 38 (D): CA 51.920 51.920 53.034 -1.114 RESID 38 (D): CB 41.556 41.556 42.020 -0.465 RESID 38 (D): H 7.527 7.527 7.635 -0.108 RESID 39 (S): N 113.128 113.128 114.229 -1.101 RESID 39 (S): HA 4.019 4.019 4.158 -0.139 RESID 39 (S): C 175.854 175.854 176.797 -0.943 RESID 39 (S): CA 61.276 61.276 61.393 -0.117 RESID 39 (S): CB 65.520 65.520 62.951 2.569 RESID 39 (S): H 8.623 8.623 8.369 0.254 RESID 40 (M): N 121.706 121.706 118.918 2.788 RESID 40 (M): HA 4.303 4.303 4.350 -0.047 RESID 40 (M): C 177.755 177.755 178.228 -0.473 RESID 40 (M): CA 57.714 57.714 56.024 1.690 RESID 40 (M): CB 32.386 32.386 31.177 1.209 RESID 40 (M): H 7.802 7.802 8.043 -0.241 RESID 41 (A): N 124.277 124.277 122.786 1.491 RESID 41 (A): HA 4.171 4.171 4.074 0.097 RESID 41 (A): C 179.893 179.893 179.316 0.577 RESID 41 (A): CA 55.101 55.101 55.151 -0.050 RESID 41 (A): CB 19.656 19.656 18.019 1.637 RESID 41 (A): H 8.295 8.295 7.783 0.512 RESID 42 (V): N 118.186 118.186 115.277 2.909 RESID 42 (V): HA 2.993 2.993 3.247 -0.254 RESID 42 (V): C 177.327 177.327 177.447 -0.120 RESID 42 (V): CA 67.312 67.312 65.665 1.647 RESID 42 (V): CB 31.192 31.192 31.253 -0.061 RESID 42 (V): H 8.019 8.019 7.586 0.433 RESID 43 (V): N 118.361 118.361 120.524 -2.163 RESID 43 (V): HA 3.564 3.564 3.467 0.097 RESID 43 (V): C 178.520 178.520 178.117 0.403 RESID 43 (V): CA 66.557 66.557 66.491 0.066 RESID 43 (V): CB 31.500 31.500 31.253 0.247 RESID 43 (V): H 6.942 6.942 7.184 -0.242 RESID 44 (N): N 119.476 119.476 118.708 0.768 RESID 44 (N): HA 4.562 4.562 4.487 0.075 RESID 44 (N): C 178.760 178.760 178.064 0.696 RESID 44 (N): CA 55.836 55.836 56.279 -0.443 RESID 44 (N): CB 37.807 37.807 38.281 -0.474 RESID 44 (N): H 7.789 7.789 8.030 -0.241 RESID 45 (V): N 124.029 124.029 117.956 6.073 RESID 45 (V): HA 3.618 3.618 3.990 -0.372 RESID 45 (V): C 177.100 177.100 177.619 -0.519 RESID 45 (V): CA 67.366 67.366 65.838 1.528 RESID 45 (V): CB 31.460 31.460 31.358 0.102 RESID 45 (V): H 9.055 9.055 7.761 1.294 RESID 46 (I): N 121.006 121.006 122.246 -1.240 RESID 46 (I): HA 3.788 3.788 3.773 0.015 RESID 46 (I): C 177.871 177.871 177.953 -0.082 RESID 46 (I): CA 65.262 65.262 65.885 -0.623 RESID 46 (I): CB 36.167 36.167 37.407 -1.240 RESID 46 (I): H 8.509 8.509 7.792 0.717 RESID 47 (T): N 116.096 116.096 115.639 0.457 RESID 47 (T): HA 4.391 4.391 3.923 0.468 RESID 47 (T): C 176.365 176.365 176.345 0.020 RESID 47 (T): CA 66.256 66.256 66.584 -0.328 RESID 47 (T): CB 69.098 69.098 68.332 0.766 RESID 47 (T): H 8.512 8.512 7.807 0.705 RESID 48 (A): N 123.948 123.948 124.693 -0.745 RESID 48 (A): HA 4.303 4.303 4.111 0.192 RESID 48 (A): C 181.452 181.452 179.778 1.674 RESID 48 (A): CA 55.183 55.183 55.349 -0.166 RESID 48 (A): CB 19.422 19.422 18.192 1.230 RESID 48 (A): H 7.802 7.802 8.037 -0.235 RESID 49 (L): N 121.199 121.199 119.081 2.118 RESID 49 (L): HA 4.223 4.223 4.300 -0.077 RESID 49 (L): C 178.192 178.192 179.654 -1.462 RESID 49 (L): CA 58.561 58.561 58.420 0.141 RESID 49 (L): CB 42.451 42.451 40.926 1.525 RESID 49 (L): H 8.802 8.802 8.167 0.635 RESID 50 (E): N 119.782 119.782 118.404 1.378 RESID 50 (E): HA 3.490 3.490 3.886 -0.396 RESID 50 (E): C 180.303 180.303 179.886 0.417 RESID 50 (E): CA 59.851 59.851 59.128 0.723 RESID 50 (E): CB 31.108 31.108 28.841 2.267 RESID 50 (E): H 8.762 8.762 8.052 0.710 RESID 51 (E): N 116.902 116.902 119.253 -2.351 RESID 51 (E): HA 4.052 4.052 4.105 -0.053 RESID 51 (E): C 178.334 178.334 179.020 -0.686 RESID 51 (E): CA 58.618 58.618 58.481 0.137 RESID 51 (E): CB 30.082 30.082 29.334 0.748 RESID 51 (E): H 7.953 7.953 7.849 0.104 RESID 52 (Y): N 119.999 119.999 117.134 2.865 RESID 52 (Y): HA 3.882 3.882 4.339 -0.457 RESID 52 (Y): C 177.384 177.384 177.964 -0.580 RESID 52 (Y): CA 61.600 61.600 60.874 0.726 RESID 52 (Y): CB 39.645 39.645 38.693 0.952 RESID 52 (Y): H 8.078 8.078 7.983 0.095 RESID 53 (F): N 113.650 113.650 115.149 -1.499 RESID 53 (F): HA 4.186 4.186 4.602 -0.416 RESID 53 (F): C 174.485 174.485 175.099 -0.614 RESID 53 (F): CA 59.244 59.244 58.913 0.331 RESID 53 (F): CB 40.040 40.040 39.390 0.650 RESID 53 (F): H 8.244 8.244 8.113 0.131 RESID 54 (D): N 119.712 119.712 117.055 2.657 RESID 54 (D): HA 4.380 4.380 4.487 -0.107 RESID 54 (D): C 174.118 174.118 175.577 -1.459 RESID 54 (D): CA 54.863 54.863 55.684 -0.822 RESID 54 (D): CB 39.156 39.156 39.156 -0.000 RESID 54 (D): H 7.596 7.596 8.031 -0.435 RESID 55 (F): N 113.804 113.804 114.317 -0.513 RESID 55 (F): HA 5.075 5.075 4.977 0.098 RESID 55 (F): C 174.384 174.384 173.809 0.575 RESID 55 (F): CA 54.436 54.436 55.565 -1.129 RESID 55 (F): CB 40.630 40.630 41.604 -0.974 RESID 55 (F): H 7.725 7.725 8.080 -0.355 RESID 56 (S): N 114.319 114.319 115.195 -0.876 RESID 56 (S): HA 5.149 5.149 4.530 0.619 RESID 56 (S): C 174.100 174.100 173.362 0.738 RESID 56 (S): CA 56.800 56.800 55.816 0.984 RESID 56 (S): CB 65.011 65.011 64.493 0.518 RESID 56 (S): H 8.727 8.727 8.156 0.571 RESID 57 (V): N 128.316 128.316 128.026 0.290 RESID 57 (V): HA 4.244 4.244 4.074 0.170 RESID 57 (V): C 175.637 175.637 175.707 -0.070 RESID 57 (V): CA 61.754 61.754 62.307 -0.553 RESID 57 (V): CB 32.873 32.873 32.435 0.438 RESID 57 (V): H 10.222 10.222 8.165 2.057 RESID 58 (D): N 130.058 130.058 126.779 3.279 RESID 58 (D): HA 4.846 4.846 4.584 0.262 RESID 58 (D): C 177.205 177.205 176.924 0.281 RESID 58 (D): CA 53.476 53.476 54.331 -0.855 RESID 58 (D): CB 42.665 42.665 43.636 -0.971 RESID 58 (D): H 9.396 9.396 8.257 1.139 RESID 59 (D): N 122.564 122.564 122.640 -0.076 RESID 59 (D): HA 4.280 4.280 4.386 -0.106 RESID 59 (D): C 177.291 177.291 176.802 0.489 RESID 59 (D): CA 57.460 57.460 56.667 0.793 RESID 59 (D): CB 40.730 40.730 41.121 -0.391 RESID 59 (D): H 8.696 8.696 8.737 -0.041 RESID 60 (D): N 115.817 115.817 117.461 -1.644 RESID 60 (D): HA 4.559 4.559 4.523 0.036 RESID 60 (D): C 176.939 176.939 177.266 -0.327 RESID 60 (D): CA 54.861 54.861 55.933 -1.072 RESID 60 (D): CB 40.415 40.415 41.243 -0.828 RESID 60 (D): H 8.460 8.460 8.099 0.361 RESID 61 (E): N 118.478 118.478 117.586 0.892 RESID 61 (E): HA 4.301 4.301 4.521 -0.220 RESID 61 (E): C 175.841 175.841 177.209 -1.368 RESID 61 (E): CA 57.304 57.304 56.491 0.813 RESID 61 (E): CB 31.491 31.491 30.993 0.498 RESID 61 (E): H 7.903 7.903 7.724 0.179 RESID 62 (I): N 117.759 117.759 123.495 -5.736 RESID 62 (I): HA 4.165 4.165 3.864 0.301 RESID 62 (I): C 174.069 174.069 175.161 -1.092 RESID 62 (I): CA 59.494 59.494 62.364 -2.870 RESID 62 (I): CB 39.135 39.135 36.878 2.257 RESID 62 (I): H 7.396 7.396 7.580 -0.184 RESID 63 (S): N 119.980 119.980 122.092 -2.112 RESID 63 (S): HA 4.789 4.789 4.738 0.051 RESID 63 (S): CA 56.772 56.772 56.317 0.455 RESID 63 (S): CB 66.916 66.916 66.101 0.815 RESID 63 (S): H 8.384 8.384 8.230 0.154 RESID 64 (A): HA 4.027 4.027 4.398 -0.371 RESID 64 (A): C 180.211 180.211 179.781 0.430 RESID 64 (A): CA 55.501 55.501 54.420 1.081 RESID 64 (A): CB 18.010 18.010 18.856 -0.846 RESID 65 (Q): N 116.123 116.123 115.675 0.448 RESID 65 (Q): HA 4.065 4.065 4.240 -0.175 RESID 65 (Q): C 178.564 178.564 177.061 1.503 RESID 65 (Q): CA 58.739 58.739 57.164 1.575 RESID 65 (Q): CB 28.443 28.443 28.063 0.380 RESID 65 (Q): H 7.990 7.990 7.774 0.216 RESID 66 (T): N 119.153 119.153 114.834 4.319 RESID 66 (T): HA 3.631 3.631 3.893 -0.262 RESID 66 (T): C 174.748 174.748 174.377 0.371 RESID 66 (T): CA 66.591 66.591 64.963 1.628 RESID 66 (T): CB 68.702 68.702 68.780 -0.078 RESID 66 (T): H 7.738 7.738 7.245 0.493 RESID 67 (F): N 115.088 115.088 116.660 -1.572 RESID 67 (F): HA 4.237 4.237 4.596 -0.359 RESID 67 (F): C 173.600 173.600 177.079 -3.479 RESID 67 (F): CA 57.522 57.522 57.758 -0.236 RESID 67 (F): CB 39.706 39.706 38.828 0.878 RESID 67 (F): H 7.180 7.180 7.513 -0.333 RESID 68 (E): N 122.222 122.222 119.976 2.246 RESID 68 (E): HA 4.167 4.167 4.109 0.058 RESID 68 (E): C 178.581 178.581 176.654 1.927 RESID 68 (E): CA 60.726 60.726 59.158 1.568 RESID 68 (E): CB 30.748 30.748 29.647 1.101 RESID 68 (E): H 7.421 7.421 8.421 -1.000 RESID 69 (T): N 106.383 106.383 107.235 -0.852 RESID 69 (T): HA 5.477 5.477 4.857 0.620 RESID 69 (T): C 174.775 174.775 174.464 0.311 RESID 69 (T): CA 58.798 58.798 59.020 -0.222 RESID 69 (T): CB 74.841 74.841 72.941 1.900 RESID 69 (T): H 8.534 8.534 7.247 1.287 RESID 70 (L): N 120.326 120.326 122.648 -2.322 RESID 70 (L): HA 4.143 4.143 4.077 0.066 RESID 70 (L): C 178.174 178.174 178.240 -0.066 RESID 70 (L): CA 58.266 58.266 57.454 0.812 RESID 70 (L): CB 40.870 40.870 41.935 -1.065 RESID 70 (L): H 7.991 7.991 8.432 -0.441 RESID 71 (G): N 106.588 106.588 105.696 0.892 RESID 71 (G): C 175.300 175.300 176.072 -0.772 RESID 71 (G): CA 47.337 47.337 47.501 -0.164 RESID 71 (G): H 9.019 9.019 8.369 0.650 RESID 72 (S): N 120.200 120.200 118.567 1.633 RESID 72 (S): HA 4.090 4.090 4.313 -0.223 RESID 72 (S): C 177.631 177.631 176.763 0.868 RESID 72 (S): CA 62.329 62.329 61.967 0.362 RESID 72 (S): H 8.709 8.709 7.426 1.283 RESID 73 (L): N 129.169 129.169 121.305 7.864 RESID 73 (L): HA 4.240 4.240 3.848 0.392 RESID 73 (L): C 176.439 176.439 178.876 -2.437 RESID 73 (L): CA 57.802 57.802 57.214 0.588 RESID 73 (L): CB 41.859 41.859 40.207 1.652 RESID 73 (L): H 7.800 7.800 7.427 0.373 RESID 74 (A): N 121.721 121.721 122.398 -0.677 RESID 74 (A): HA 3.989 3.989 3.917 0.072 RESID 74 (A): C 180.456 180.456 179.843 0.613 RESID 74 (A): CA 55.702 55.702 55.107 0.595 RESID 74 (A): CB 17.716 17.716 18.296 -0.580 RESID 74 (A): H 8.612 8.612 7.999 0.613 RESID 75 (L): N 122.095 122.095 119.249 2.846 RESID 75 (L): HA 4.057 4.057 3.778 0.279 RESID 75 (L): C 178.805 178.805 178.927 -0.122 RESID 75 (L): CA 57.769 57.769 57.609 0.160 RESID 75 (L): CB 41.822 41.822 40.168 1.654 RESID 75 (L): H 8.777 8.777 8.045 0.732 RESID 76 (F): N 122.741 122.741 117.651 5.090 RESID 76 (F): HA 4.262 4.262 4.024 0.238 RESID 76 (F): C 176.878 176.878 178.554 -1.676 RESID 76 (F): CA 61.232 61.232 62.254 -1.022 RESID 76 (F): CB 38.549 38.549 38.462 0.087 RESID 76 (F): H 7.889 7.889 7.889 -0.000 RESID 77 (V): N 119.641 119.641 115.061 4.580 RESID 77 (V): HA 2.778 2.778 3.279 -0.501 RESID 77 (V): C 176.414 176.414 177.880 -1.466 RESID 77 (V): CA 66.968 66.968 65.757 1.211 RESID 77 (V): CB 31.186 31.186 30.824 0.362 RESID 77 (V): H 7.599 7.599 7.972 -0.373 RESID 78 (E): N 118.850 118.850 121.661 -2.811 RESID 78 (E): HA 3.773 3.773 4.227 -0.454 RESID 78 (E): C 179.007 179.007 179.218 -0.211 RESID 78 (E): CA 59.540 59.540 59.170 0.370 RESID 78 (E): CB 29.778 29.778 29.038 0.740 RESID 78 (E): H 7.740 7.740 8.180 -0.440 RESID 79 (H): N 120.328 120.328 117.838 2.490 RESID 79 (H): HA 4.201 4.201 4.427 -0.226 RESID 79 (H): C 178.242 178.242 177.962 0.280 RESID 79 (H): CA 59.238 59.238 58.451 0.787 RESID 79 (H): CB 29.938 29.938 29.926 0.012 RESID 79 (H): H 8.354 8.354 7.656 0.698 RESID 80 (K): N 121.044 121.044 119.187 1.857 RESID 80 (K): HA 3.567 3.567 4.286 -0.719 RESID 80 (K): C 179.199 179.199 178.187 1.012 RESID 80 (K): CA 56.987 56.987 57.608 -0.621 RESID 80 (K): CB 30.176 30.176 31.962 -1.786 RESID 80 (K): H 7.908 7.908 7.916 -0.008 RESID 81 (L): N 118.698 118.698 118.796 -0.098 RESID 81 (L): HA 4.158 4.158 4.273 -0.115 RESID 81 (L): C 178.593 178.593 178.823 -0.230 RESID 81 (L): CA 56.396 56.396 55.827 0.569 RESID 81 (L): CB 42.309 42.309 41.171 1.138 RESID 81 (L): H 7.784 7.784 7.598 0.186 RESID 82 (S): N 114.826 114.826 113.617 1.209 RESID 82 (S): HA 4.358 4.358 4.296 0.062 RESID 82 (S): C 174.810 174.810 174.334 0.476 RESID 82 (S): CA 59.567 59.567 60.112 -0.545 RESID 82 (S): CB 63.859 63.859 63.873 -0.014 RESID 82 (S): H 7.738 7.738 7.918 -0.180 N HA C CA CB H RESID 3 (H): -3.343 0.466 -1.922 -2.222 0.680 -0.294 RESID 4 (L): 2.555 -0.389 -0.764 1.578 1.078 -0.607 RESID 5 (E): -1.702 -0.075 -0.071 0.463 -0.041 0.709 RESID 6 (A): 0.610 -0.111 0.298 0.525 0.530 0.552 RESID 7 (V): -3.012 -0.269 -0.696 0.636 0.270 0.383 RESID 8 (R): 2.453 -0.393 -0.836 1.249 1.212 0.579 RESID 9 (N): -0.314 -0.240 0.733 0.281 -0.724 0.290 RESID 10 (I): 2.949 0.237 -0.084 -0.204 0.641 0.412 RESID 11 (L): 0.781 -0.342 -0.221 0.410 0.990 0.176 RESID 12 (G): -3.153 ----- -0.641 0.598 ----- 0.304 RESID 13 (D): 0.565 0.082 0.831 0.329 -0.090 0.269 RESID 14 (V): 0.879 -0.123 -0.041 0.401 0.042 0.764 RESID 15 (L): -1.397 -0.105 -1.047 -0.142 -0.009 0.011 RESID 16 (N): 0.994 0.014 0.099 0.211 -0.644 -0.441 RESID 17 (L): -2.960 -0.112 -0.023 0.083 1.744 0.271 RESID 18 (G): 2.955 ----- ----- -0.577 ----- 0.838 RESID 19 (E): ----- -0.191 0.244 1.465 -0.770 ----- RESID 20 (R): -1.930 0.107 1.288 -0.618 -0.252 0.024 RESID 21 (K): 2.760 -0.392 -1.362 0.020 0.476 -0.503 RESID 22 (H): -2.471 0.029 0.106 -0.682 0.107 -0.343 RESID 23 (T): -4.515 0.309 -0.481 -1.378 0.224 -0.186 RESID 24 (L): 1.159 -0.031 0.693 0.094 0.625 -0.377 RESID 25 (T): 1.138 0.075 -0.243 -0.240 0.585 1.547 RESID 26 (A): -0.099 -0.392 ----- 0.290 0.002 0.550 RESID 27 (S): ----- -0.002 0.397 -0.661 0.869 ----- RESID 28 (S): 4.978 -0.292 -0.162 3.675 -1.817 0.744 RESID 29 (V): 1.953 0.069 0.956 -0.354 -0.649 -0.016 RESID 30 (L): 0.040 0.131 -0.146 -1.049 -1.902 -0.551 RESID 31 (L): 1.887 0.099 0.315 0.423 -0.062 -0.113 RESID 32 (G): -0.351 ----- -0.636 -0.068 ----- 0.109 RESID 33 (N): -2.424 0.121 -1.308 -0.280 1.875 -0.055 RESID 34 (I): -1.943 0.072 ----- 0.150 1.745 -0.447 RESID 35 (P): ----- -0.301 1.181 1.110 -0.062 ----- RESID 36 (E): 0.051 -0.452 1.297 3.210 0.334 1.320 RESID 37 (L): -2.924 0.018 -2.415 -1.492 0.490 0.258 RESID 38 (D): 2.005 -0.019 -0.938 -1.114 -0.465 -0.108 RESID 39 (S): -1.101 -0.139 -0.943 -0.117 2.569 0.254 RESID 40 (M): 2.788 -0.047 -0.473 1.690 1.209 -0.241 RESID 41 (A): 1.491 0.097 0.577 -0.050 1.637 0.512 RESID 42 (V): 2.909 -0.254 -0.120 1.647 -0.061 0.433 RESID 43 (V): -2.163 0.097 0.403 0.066 0.247 -0.242 RESID 44 (N): 0.768 0.075 0.696 -0.443 -0.474 -0.241 RESID 45 (V): 6.073 -0.372 -0.519 1.528 0.102 1.294 RESID 46 (I): -1.240 0.015 -0.082 -0.623 -1.240 0.717 RESID 47 (T): 0.457 0.468 0.020 -0.328 0.766 0.705 RESID 48 (A): -0.745 0.192 1.674 -0.166 1.230 -0.235 RESID 49 (L): 2.118 -0.077 -1.462 0.141 1.525 0.635 RESID 50 (E): 1.378 -0.396 0.417 0.723 2.267 0.710 RESID 51 (E): -2.351 -0.053 -0.686 0.137 0.748 0.104 RESID 52 (Y): 2.865 -0.457 -0.580 0.726 0.952 0.095 RESID 53 (F): -1.499 -0.416 -0.614 0.331 0.650 0.131 RESID 54 (D): 2.657 -0.107 -1.459 -0.822 -0.000 -0.435 RESID 55 (F): -0.513 0.098 0.575 -1.129 -0.974 -0.355 RESID 56 (S): -0.876 0.619 0.738 0.984 0.518 0.571 RESID 57 (V): 0.290 0.170 -0.070 -0.553 0.438 2.057 RESID 58 (D): 3.279 0.262 0.281 -0.855 -0.971 1.139 RESID 59 (D): -0.076 -0.106 0.489 0.793 -0.391 -0.041 RESID 60 (D): -1.644 0.036 -0.327 -1.072 -0.828 0.361 RESID 61 (E): 0.892 -0.220 -1.368 0.813 0.498 0.179 RESID 62 (I): -5.736 0.301 -1.092 -2.870 2.257 -0.184 RESID 63 (S): -2.112 0.051 ----- 0.455 0.815 0.154 RESID 64 (A): ----- -0.371 0.430 1.081 -0.846 ----- RESID 65 (Q): 0.448 -0.175 1.503 1.575 0.380 0.216 RESID 66 (T): 4.319 -0.262 0.371 1.628 -0.078 0.493 RESID 67 (F): -1.572 -0.359 -3.479 -0.236 0.878 -0.333 RESID 68 (E): 2.246 0.058 1.927 1.568 1.101 -1.000 RESID 69 (T): -0.852 0.620 0.311 -0.222 1.900 1.287 RESID 70 (L): -2.322 0.066 -0.066 0.812 -1.065 -0.441 RESID 71 (G): 0.892 ----- -0.772 -0.164 ----- 0.650 RESID 72 (S): 1.633 -0.223 0.868 0.362 ----- 1.283 RESID 73 (L): 7.864 0.392 -2.437 0.588 1.652 0.373 RESID 74 (A): -0.677 0.072 0.613 0.595 -0.580 0.613 RESID 75 (L): 2.846 0.279 -0.122 0.160 1.654 0.732 RESID 76 (F): 5.090 0.238 -1.676 -1.022 0.087 -0.000 RESID 77 (V): 4.580 -0.501 -1.466 1.211 0.362 -0.373 RESID 78 (E): -2.811 -0.454 -0.211 0.370 0.740 -0.440 RESID 79 (H): 2.490 -0.226 0.280 0.787 0.012 0.698 RESID 80 (K): 1.857 -0.719 1.012 -0.621 -1.786 -0.008 RESID 81 (L): -0.098 -0.115 -0.230 0.569 1.138 0.186 RESID 82 (S): 1.209 0.062 0.476 -0.545 -0.014 -0.180 DATA CS_STAT_INFO N RMS: 2.527 ppm Count: 77 Average Difference: -0.417 +/- 2.509 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 85 Average Difference: 0.034 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.978 ppm Count: 77 Average Difference: 0.160 +/- 0.971 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 81 Average Difference: -0.208 +/- 1.025 ppm DATA CS_STAT_INFO CB RMS: 1.013 ppm Count: 76 Average Difference: -0.334 +/- 0.963 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 77 Average Difference: -0.223 +/- 0.569 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.730 121.730 122.605 -0.875 RESID 2 (Q): HA 3.962 3.962 4.420 -0.458 RESID 2 (Q): C 177.291 177.291 177.546 -0.255 RESID 2 (Q): CA 58.391 58.391 57.132 1.259 RESID 2 (Q): CB 28.710 28.710 29.387 -0.677 RESID 2 (Q): H 8.511 8.511 9.008 -0.497 RESID 3 (H): N 116.878 116.878 120.404 -3.526 RESID 3 (H): HA 5.103 5.103 4.601 0.502 RESID 3 (H): C 175.501 175.501 177.302 -1.801 RESID 3 (H): CA 56.347 56.347 57.518 -1.171 RESID 3 (H): CB 30.627 30.627 29.935 0.692 RESID 3 (H): H 8.216 8.216 8.406 -0.190 RESID 4 (L): N 121.540 121.540 119.068 2.472 RESID 4 (L): HA 3.693 3.693 4.139 -0.446 RESID 4 (L): C 177.649 177.649 178.297 -0.648 RESID 4 (L): CA 59.703 59.703 58.172 1.531 RESID 4 (L): CB 42.335 42.335 41.061 1.274 RESID 4 (L): H 7.447 7.447 8.124 -0.677 RESID 5 (E): N 118.441 118.441 120.077 -1.636 RESID 5 (E): HA 3.891 3.891 3.926 -0.035 RESID 5 (E): C 178.162 178.162 178.406 -0.244 RESID 5 (E): CA 59.622 59.622 59.309 0.314 RESID 5 (E): CB 29.077 29.077 29.570 -0.493 RESID 5 (E): H 8.561 8.561 7.818 0.743 RESID 6 (A): N 122.005 122.005 121.950 0.055 RESID 6 (A): HA 4.132 4.132 4.148 -0.016 RESID 6 (A): C 180.421 180.421 179.971 0.450 RESID 6 (A): CA 55.279 55.279 54.726 0.553 RESID 6 (A): CB 18.766 18.766 18.101 0.665 RESID 6 (A): H 8.205 8.205 7.614 0.591 RESID 7 (V): N 116.985 116.985 119.515 -2.530 RESID 7 (V): HA 3.509 3.509 3.695 -0.186 RESID 7 (V): C 177.034 177.034 177.695 -0.661 RESID 7 (V): CA 67.363 67.363 66.921 0.442 RESID 7 (V): CB 31.439 31.439 31.690 -0.251 RESID 7 (V): H 8.392 8.392 8.145 0.247 RESID 8 (R): N 121.674 121.674 119.143 2.531 RESID 8 (R): HA 3.664 3.664 4.007 -0.343 RESID 8 (R): C 177.810 177.810 178.281 -0.471 RESID 8 (R): CA 60.525 60.525 59.328 1.197 RESID 8 (R): CB 30.666 30.666 29.421 1.245 RESID 8 (R): H 8.784 8.784 8.249 0.535 RESID 9 (N): N 118.102 118.102 118.662 -0.560 RESID 9 (N): HA 4.284 4.284 4.509 -0.225 RESID 9 (N): C 177.890 177.890 177.316 0.574 RESID 9 (N): CA 56.254 56.254 55.997 0.257 RESID 9 (N): CB 37.588 37.588 38.133 -0.545 RESID 9 (N): H 8.144 8.144 7.829 0.315 RESID 10 (I): N 123.614 123.614 120.312 3.302 RESID 10 (I): HA 3.792 3.792 3.469 0.323 RESID 10 (I): C 177.810 177.810 177.723 0.087 RESID 10 (I): CA 65.258 65.258 65.150 0.108 RESID 10 (I): CB 38.734 38.734 37.946 0.788 RESID 10 (I): H 8.137 8.137 7.656 0.481 RESID 11 (L): N 119.797 119.797 119.783 0.014 RESID 11 (L): HA 3.786 3.786 3.987 -0.201 RESID 11 (L): C 179.039 179.039 179.532 -0.493 RESID 11 (L): CA 58.710 58.710 57.947 0.763 RESID 11 (L): CB 42.076 42.076 41.321 0.755 RESID 11 (L): H 8.637 8.637 8.226 0.411 RESID 12 (G): N 103.682 103.682 105.917 -2.235 RESID 12 (G): C 175.242 175.242 175.710 -0.468 RESID 12 (G): CA 47.718 47.718 46.696 1.022 RESID 12 (G): H 8.513 8.513 8.275 0.238 RESID 13 (D): N 122.235 122.235 121.916 0.319 RESID 13 (D): HA 4.585 4.585 4.541 0.044 RESID 13 (D): C 179.013 179.013 178.104 0.909 RESID 13 (D): CA 56.916 56.916 56.797 0.119 RESID 13 (D): CB 41.046 41.046 41.223 -0.177 RESID 13 (D): H 7.968 7.968 7.724 0.244 RESID 14 (V): N 120.841 120.841 118.746 2.095 RESID 14 (V): HA 3.677 3.677 3.898 -0.221 RESID 14 (V): C 177.797 177.797 177.838 -0.041 RESID 14 (V): CA 66.004 66.004 65.287 0.716 RESID 14 (V): CB 32.232 32.232 32.063 0.168 RESID 14 (V): H 8.765 8.765 8.023 0.742 RESID 15 (L): N 114.630 114.630 115.117 -0.487 RESID 15 (L): HA 4.281 4.281 4.357 -0.076 RESID 15 (L): C 175.483 175.483 176.205 -0.722 RESID 15 (L): CA 54.170 54.170 54.689 -0.519 RESID 15 (L): CB 40.694 40.694 42.002 -1.308 RESID 15 (L): H 7.942 7.942 7.747 0.195 RESID 16 (N): N 116.887 116.887 115.922 0.965 RESID 16 (N): HA 4.534 4.534 4.529 0.005 RESID 16 (N): C 175.668 175.668 175.025 0.643 RESID 16 (N): CA 53.920 53.920 53.416 0.503 RESID 16 (N): CB 36.858 36.858 37.824 -0.966 RESID 16 (N): H 7.561 7.561 8.015 -0.454 RESID 17 (L): N 114.676 114.676 118.163 -3.487 RESID 17 (L): HA 4.070 4.070 4.208 -0.138 RESID 17 (L): C 178.415 178.415 178.382 0.033 RESID 17 (L): CA 55.744 55.744 56.227 -0.483 RESID 17 (L): CB 43.276 43.276 42.222 1.054 RESID 17 (L): H 8.233 8.233 7.733 0.500 RESID 18 (G): N 109.665 109.665 107.187 2.478 RESID 18 (G): CA 46.305 46.305 46.976 -0.671 RESID 18 (G): H 8.678 8.678 7.861 0.817 RESID 19 (E): HA 4.128 4.128 4.256 -0.128 RESID 19 (E): C 178.328 178.328 178.331 -0.003 RESID 19 (E): CA 58.264 58.264 57.005 1.259 RESID 19 (E): CB 29.080 29.080 29.717 -0.637 RESID 20 (R): N 118.936 118.936 121.653 -2.717 RESID 20 (R): HA 4.175 4.175 4.173 0.002 RESID 20 (R): C 178.912 178.912 177.635 1.277 RESID 20 (R): CA 58.237 58.237 58.235 0.002 RESID 20 (R): CB 30.056 30.056 30.259 -0.203 RESID 20 (R): H 7.979 7.979 7.987 -0.008 RESID 21 (K): N 119.087 119.087 115.229 3.858 RESID 21 (K): HA 3.748 3.748 4.107 -0.359 RESID 21 (K): C 176.559 176.559 177.920 -1.361 RESID 21 (K): CA 59.098 59.098 58.704 0.394 RESID 21 (K): CB 31.981 31.981 31.619 0.362 RESID 21 (K): H 7.719 7.719 8.153 -0.434 RESID 22 (H): N 115.571 115.571 118.374 -2.803 RESID 22 (H): HA 4.428 4.428 4.639 -0.211 RESID 22 (H): C 176.288 176.288 176.330 -0.042 RESID 22 (H): CA 57.784 57.784 58.132 -0.348 RESID 22 (H): CB 30.470 30.470 31.007 -0.537 RESID 22 (H): H 7.124 7.124 7.846 -0.722 RESID 23 (T): N 107.890 107.890 114.775 -6.885 RESID 23 (T): HA 4.355 4.355 4.162 0.193 RESID 23 (T): C 174.650 174.650 174.716 -0.066 RESID 23 (T): CA 61.627 61.627 63.275 -1.648 RESID 23 (T): CB 69.475 69.475 69.014 0.461 RESID 23 (T): H 7.441 7.441 7.517 -0.076 RESID 24 (L): N 121.435 121.435 119.276 2.159 RESID 24 (L): HA 4.623 4.623 4.775 -0.152 RESID 24 (L): C 176.537 176.537 175.340 1.197 RESID 24 (L): CA 54.590 54.590 53.291 1.299 RESID 24 (L): CB 43.117 43.117 43.602 -0.485 RESID 24 (L): H 7.059 7.059 7.266 -0.207 RESID 25 (T): N 116.104 116.104 114.062 2.042 RESID 25 (T): HA 4.605 4.605 4.516 0.089 RESID 25 (T): C 175.526 175.526 175.070 0.456 RESID 25 (T): CA 59.878 59.878 59.808 0.070 RESID 25 (T): CB 71.752 71.752 71.564 0.188 RESID 25 (T): H 9.432 9.432 7.868 1.564 RESID 26 (A): N 122.234 122.234 120.854 1.380 RESID 26 (A): HA 3.809 3.809 4.105 -0.296 RESID 26 (A): CA 55.593 55.593 55.103 0.490 RESID 26 (A): CB 18.654 18.654 18.607 0.047 RESID 26 (A): H 9.142 9.142 8.591 0.551 RESID 27 (S): HA 4.448 4.448 4.340 0.108 RESID 27 (S): C 174.637 174.637 174.992 -0.355 RESID 27 (S): CA 58.348 58.348 59.634 -1.286 RESID 27 (S): CB 63.704 63.704 63.405 0.299 RESID 28 (S): N 122.032 122.032 118.850 3.182 RESID 28 (S): HA 4.269 4.269 4.327 -0.058 RESID 28 (S): C 172.904 172.904 174.258 -1.354 RESID 28 (S): CA 60.846 60.846 58.661 2.185 RESID 28 (S): CB 63.063 63.063 63.672 -0.609 RESID 28 (S): H 8.157 8.157 7.562 0.595 RESID 29 (V): N 127.079 127.079 123.861 3.218 RESID 29 (V): HA 4.342 4.342 4.085 0.257 RESID 29 (V): C 176.612 176.612 175.496 1.116 RESID 29 (V): CA 62.448 62.448 63.305 -0.857 RESID 29 (V): CB 32.225 32.225 32.227 -0.002 RESID 29 (V): H 8.505 8.505 8.401 0.104 RESID 30 (L): N 126.014 126.014 122.659 3.355 RESID 30 (L): HA 4.795 4.795 4.647 0.148 RESID 30 (L): C 176.569 176.569 177.491 -0.922 RESID 30 (L): CA 54.532 54.532 55.331 -0.799 RESID 30 (L): CB 41.004 41.004 43.470 -2.466 RESID 30 (L): H 7.954 7.954 8.165 -0.211 RESID 31 (L): N 122.601 122.601 119.423 3.178 RESID 31 (L): HA 4.086 4.086 3.971 0.115 RESID 31 (L): C 177.683 177.683 177.886 -0.203 RESID 31 (L): CA 57.374 57.374 56.575 0.799 RESID 31 (L): CB 41.819 41.819 41.063 0.756 RESID 31 (L): H 7.777 7.777 7.589 0.188 RESID 32 (G): N 114.941 114.941 113.760 1.181 RESID 32 (G): C 173.612 173.612 174.222 -0.610 RESID 32 (G): CA 45.558 45.558 45.448 0.110 RESID 32 (G): H 9.121 9.121 8.736 0.385 RESID 33 (N): N 117.901 117.901 119.955 -2.054 RESID 33 (N): HA 4.930 4.930 4.774 0.156 RESID 33 (N): C 174.458 174.458 176.224 -1.766 RESID 33 (N): CA 53.819 53.819 54.106 -0.287 RESID 33 (N): CB 41.547 41.547 39.945 1.602 RESID 33 (N): H 7.789 7.789 7.865 -0.076 RESID 34 (I): N 120.163 120.163 122.177 -2.014 RESID 34 (I): HA 4.537 4.537 4.374 0.163 RESID 34 (I): CA 58.001 58.001 57.916 0.085 RESID 34 (I): CB 38.093 38.093 36.422 1.671 RESID 34 (I): H 7.703 7.703 8.071 -0.368 RESID 35 (P): HA 4.173 4.173 4.470 -0.297 RESID 35 (P): C 177.969 177.969 176.461 1.508 RESID 35 (P): CA 65.276 65.276 64.165 1.111 RESID 35 (P): CB 31.934 31.934 32.006 -0.072 RESID 36 (E): N 116.701 116.701 116.117 0.584 RESID 36 (E): HA 3.972 3.972 4.458 -0.486 RESID 36 (E): C 176.612 176.612 175.524 1.088 RESID 36 (E): CA 59.347 59.347 55.294 4.053 RESID 36 (E): CB 29.832 29.832 29.617 0.215 RESID 36 (E): H 9.581 9.581 8.542 1.039 RESID 37 (L): N 121.189 121.189 124.523 -3.334 RESID 37 (L): HA 4.312 4.312 4.405 -0.093 RESID 37 (L): C 173.353 173.353 174.871 -1.518 RESID 37 (L): CA 53.278 53.278 54.020 -0.742 RESID 37 (L): CB 40.999 40.999 41.278 -0.279 RESID 37 (L): H 7.560 7.560 7.348 0.212 RESID 38 (D): N 126.468 126.468 123.197 3.271 RESID 38 (D): HA 4.715 4.715 4.725 -0.010 RESID 38 (D): C 175.828 175.828 177.115 -1.287 RESID 38 (D): CA 51.920 51.920 53.077 -1.157 RESID 38 (D): CB 41.556 41.556 41.974 -0.418 RESID 38 (D): H 7.527 7.527 7.568 -0.041 RESID 39 (S): N 113.128 113.128 114.112 -0.984 RESID 39 (S): HA 4.019 4.019 4.172 -0.153 RESID 39 (S): C 175.854 175.854 176.844 -0.990 RESID 39 (S): CA 61.276 61.276 61.413 -0.137 RESID 39 (S): CB 65.520 65.520 62.931 2.589 RESID 39 (S): H 8.623 8.623 8.369 0.254 RESID 40 (M): N 121.706 121.706 119.295 2.411 RESID 40 (M): HA 4.303 4.303 4.323 -0.020 RESID 40 (M): C 177.755 177.755 178.309 -0.554 RESID 40 (M): CA 57.714 57.714 56.006 1.708 RESID 40 (M): CB 32.386 32.386 31.146 1.240 RESID 40 (M): H 7.802 7.802 8.057 -0.255 RESID 41 (A): N 124.277 124.277 122.227 2.050 RESID 41 (A): HA 4.171 4.171 4.115 0.056 RESID 41 (A): C 179.893 179.893 179.370 0.523 RESID 41 (A): CA 55.101 55.101 55.153 -0.052 RESID 41 (A): CB 19.656 19.656 18.104 1.552 RESID 41 (A): H 8.295 8.295 7.837 0.458 RESID 42 (V): N 118.186 118.186 115.979 2.207 RESID 42 (V): HA 2.993 2.993 3.581 -0.588 RESID 42 (V): C 177.327 177.327 177.339 -0.012 RESID 42 (V): CA 67.312 67.312 65.343 1.969 RESID 42 (V): CB 31.192 31.192 31.014 0.178 RESID 42 (V): H 8.019 8.019 7.760 0.259 RESID 43 (V): N 118.361 118.361 121.060 -2.699 RESID 43 (V): HA 3.564 3.564 3.439 0.125 RESID 43 (V): C 178.520 178.520 178.008 0.512 RESID 43 (V): CA 66.557 66.557 66.662 -0.105 RESID 43 (V): CB 31.500 31.500 30.809 0.691 RESID 43 (V): H 6.942 6.942 7.325 -0.383 RESID 44 (N): N 119.476 119.476 118.719 0.757 RESID 44 (N): HA 4.562 4.562 4.480 0.082 RESID 44 (N): C 178.760 178.760 178.042 0.718 RESID 44 (N): CA 55.836 55.836 56.795 -0.959 RESID 44 (N): CB 37.807 37.807 38.697 -0.890 RESID 44 (N): H 7.789 7.789 7.959 -0.170 RESID 45 (V): N 124.029 124.029 116.537 7.492 RESID 45 (V): HA 3.618 3.618 3.919 -0.301 RESID 45 (V): C 177.100 177.100 178.018 -0.918 RESID 45 (V): CA 67.366 67.366 65.820 1.545 RESID 45 (V): CB 31.460 31.460 31.584 -0.124 RESID 45 (V): H 9.055 9.055 7.714 1.341 RESID 46 (I): N 121.006 121.006 122.639 -1.633 RESID 46 (I): HA 3.788 3.788 3.799 -0.011 RESID 46 (I): C 177.871 177.871 178.076 -0.205 RESID 46 (I): CA 65.262 65.262 65.759 -0.497 RESID 46 (I): CB 36.167 36.167 37.627 -1.460 RESID 46 (I): H 8.509 8.509 7.840 0.669 RESID 47 (T): N 116.096 116.096 116.071 0.025 RESID 47 (T): HA 4.391 4.391 3.926 0.465 RESID 47 (T): C 176.365 176.365 176.182 0.183 RESID 47 (T): CA 66.256 66.256 67.181 -0.926 RESID 47 (T): CB 69.098 69.098 68.290 0.808 RESID 47 (T): H 8.512 8.512 7.849 0.663 RESID 48 (A): N 123.948 123.948 124.201 -0.253 RESID 48 (A): HA 4.303 4.303 4.225 0.078 RESID 48 (A): C 181.452 181.452 179.611 1.841 RESID 48 (A): CA 55.183 55.183 55.204 -0.021 RESID 48 (A): CB 19.422 19.422 18.316 1.107 RESID 48 (A): H 7.802 7.802 8.071 -0.269 RESID 49 (L): N 121.199 121.199 119.714 1.485 RESID 49 (L): HA 4.223 4.223 4.240 -0.017 RESID 49 (L): C 178.192 178.192 179.480 -1.288 RESID 49 (L): CA 58.561 58.561 58.373 0.188 RESID 49 (L): CB 42.451 42.451 40.939 1.512 RESID 49 (L): H 8.802 8.802 8.266 0.536 RESID 50 (E): N 119.782 119.782 118.426 1.356 RESID 50 (E): HA 3.490 3.490 3.891 -0.401 RESID 50 (E): C 180.303 180.303 179.875 0.428 RESID 50 (E): CA 59.851 59.851 59.129 0.722 RESID 50 (E): CB 31.108 31.108 28.762 2.346 RESID 50 (E): H 8.762 8.762 7.947 0.815 RESID 51 (E): N 116.902 116.902 119.457 -2.555 RESID 51 (E): HA 4.052 4.052 4.087 -0.035 RESID 51 (E): C 178.334 178.334 179.135 -0.801 RESID 51 (E): CA 58.618 58.618 58.710 -0.092 RESID 51 (E): CB 30.082 30.082 29.294 0.788 RESID 51 (E): H 7.953 7.953 7.910 0.043 RESID 52 (Y): N 119.999 119.999 116.965 3.034 RESID 52 (Y): HA 3.882 3.882 4.363 -0.481 RESID 52 (Y): C 177.384 177.384 178.185 -0.801 RESID 52 (Y): CA 61.600 61.600 60.975 0.625 RESID 52 (Y): CB 39.645 39.645 38.749 0.896 RESID 52 (Y): H 8.078 8.078 8.135 -0.057 RESID 53 (F): N 113.650 113.650 115.670 -2.020 RESID 53 (F): HA 4.186 4.186 4.481 -0.295 RESID 53 (F): C 174.485 174.485 175.252 -0.767 RESID 53 (F): CA 59.244 59.244 59.154 0.090 RESID 53 (F): CB 40.040 40.040 39.317 0.723 RESID 53 (F): H 8.244 8.244 8.103 0.141 RESID 54 (D): N 119.712 119.712 117.697 2.015 RESID 54 (D): HA 4.380 4.380 4.528 -0.148 RESID 54 (D): C 174.118 174.118 175.576 -1.458 RESID 54 (D): CA 54.863 54.863 55.629 -0.766 RESID 54 (D): CB 39.156 39.156 39.140 0.016 RESID 54 (D): H 7.596 7.596 7.994 -0.398 RESID 55 (F): N 113.804 113.804 115.885 -2.081 RESID 55 (F): HA 5.075 5.075 5.071 0.004 RESID 55 (F): C 174.384 174.384 173.487 0.897 RESID 55 (F): CA 54.436 54.436 55.610 -1.174 RESID 55 (F): CB 40.630 40.630 41.072 -0.442 RESID 55 (F): H 7.725 7.725 8.316 -0.591 RESID 56 (S): N 114.319 114.319 114.141 0.178 RESID 56 (S): HA 5.149 5.149 4.646 0.503 RESID 56 (S): C 174.100 174.100 172.512 1.588 RESID 56 (S): CA 56.800 56.800 56.498 0.302 RESID 56 (S): CB 65.011 65.011 64.218 0.793 RESID 56 (S): H 8.727 8.727 8.230 0.497 RESID 57 (V): N 128.316 128.316 127.066 1.250 RESID 57 (V): HA 4.244 4.244 4.012 0.232 RESID 57 (V): C 175.637 175.637 175.223 0.414 RESID 57 (V): CA 61.754 61.754 62.053 -0.299 RESID 57 (V): CB 32.873 32.873 32.480 0.393 RESID 57 (V): H 10.222 10.222 8.173 2.049 RESID 58 (D): N 130.058 130.058 126.777 3.281 RESID 58 (D): HA 4.846 4.846 4.581 0.265 RESID 58 (D): C 177.205 177.205 176.578 0.627 RESID 58 (D): CA 53.476 53.476 54.264 -0.788 RESID 58 (D): CB 42.665 42.665 43.494 -0.829 RESID 58 (D): H 9.396 9.396 8.281 1.115 RESID 59 (D): N 122.564 122.564 122.394 0.170 RESID 59 (D): HA 4.280 4.280 4.401 -0.121 RESID 59 (D): C 177.291 177.291 176.592 0.699 RESID 59 (D): CA 57.460 57.460 56.378 1.082 RESID 59 (D): CB 40.730 40.730 41.205 -0.475 RESID 59 (D): H 8.696 8.696 8.726 -0.030 RESID 60 (D): N 115.817 115.817 117.899 -2.082 RESID 60 (D): HA 4.559 4.559 4.486 0.073 RESID 60 (D): C 176.939 176.939 177.583 -0.644 RESID 60 (D): CA 54.861 54.861 56.172 -1.311 RESID 60 (D): CB 40.415 40.415 41.345 -0.930 RESID 60 (D): H 8.460 8.460 7.866 0.594 RESID 61 (E): N 118.478 118.478 116.858 1.620 RESID 61 (E): HA 4.301 4.301 4.456 -0.155 RESID 61 (E): C 175.841 175.841 177.106 -1.265 RESID 61 (E): CA 57.304 57.304 56.532 0.771 RESID 61 (E): CB 31.491 31.491 30.450 1.041 RESID 61 (E): H 7.903 7.903 7.635 0.268 RESID 62 (I): N 117.759 117.759 122.080 -4.321 RESID 62 (I): HA 4.165 4.165 3.891 0.274 RESID 62 (I): C 174.069 174.069 175.180 -1.111 RESID 62 (I): CA 59.494 59.494 62.069 -2.575 RESID 62 (I): CB 39.135 39.135 36.961 2.174 RESID 62 (I): H 7.396 7.396 7.340 0.056 RESID 63 (S): N 119.980 119.980 121.995 -2.015 RESID 63 (S): HA 4.789 4.789 4.696 0.093 RESID 63 (S): CA 56.772 56.772 56.018 0.754 RESID 63 (S): CB 66.916 66.916 65.847 1.069 RESID 63 (S): H 8.384 8.384 8.142 0.242 RESID 64 (A): HA 4.027 4.027 4.263 -0.236 RESID 64 (A): C 180.211 180.211 178.958 1.253 RESID 64 (A): CA 55.501 55.501 54.626 0.875 RESID 64 (A): CB 18.010 18.010 18.771 -0.761 RESID 65 (Q): N 116.123 116.123 115.103 1.020 RESID 65 (Q): HA 4.065 4.065 4.308 -0.243 RESID 65 (Q): C 178.564 178.564 177.159 1.405 RESID 65 (Q): CA 58.739 58.739 57.490 1.249 RESID 65 (Q): CB 28.443 28.443 28.313 0.130 RESID 65 (Q): H 7.990 7.990 7.825 0.165 RESID 66 (T): N 119.153 119.153 115.173 3.980 RESID 66 (T): HA 3.631 3.631 3.798 -0.167 RESID 66 (T): C 174.748 174.748 174.808 -0.060 RESID 66 (T): CA 66.591 66.591 65.476 1.115 RESID 66 (T): CB 68.702 68.702 68.537 0.165 RESID 66 (T): H 7.738 7.738 7.170 0.568 RESID 67 (F): N 115.088 115.088 117.008 -1.920 RESID 67 (F): HA 4.237 4.237 4.614 -0.377 RESID 67 (F): C 173.600 173.600 177.020 -3.420 RESID 67 (F): CA 57.522 57.522 57.492 0.030 RESID 67 (F): CB 39.706 39.706 38.298 1.408 RESID 67 (F): H 7.180 7.180 7.454 -0.274 RESID 68 (E): N 122.222 122.222 119.102 3.120 RESID 68 (E): HA 4.167 4.167 4.093 0.074 RESID 68 (E): C 178.581 178.581 176.610 1.971 RESID 68 (E): CA 60.726 60.726 59.377 1.349 RESID 68 (E): CB 30.748 30.748 29.867 0.881 RESID 68 (E): H 7.421 7.421 7.901 -0.480 RESID 69 (T): N 106.383 106.383 110.784 -4.401 RESID 69 (T): HA 5.477 5.477 4.728 0.749 RESID 69 (T): C 174.775 174.775 174.051 0.724 RESID 69 (T): CA 58.798 58.798 60.342 -1.544 RESID 69 (T): CB 74.841 74.841 71.714 3.127 RESID 69 (T): H 8.534 8.534 7.350 1.184 RESID 70 (L): N 120.326 120.326 125.491 -5.165 RESID 70 (L): HA 4.143 4.143 4.159 -0.016 RESID 70 (L): C 178.174 178.174 177.912 0.262 RESID 70 (L): CA 58.266 58.266 57.208 1.058 RESID 70 (L): CB 40.870 40.870 42.253 -1.383 RESID 70 (L): H 7.991 7.991 8.441 -0.450 RESID 71 (G): N 106.588 106.588 105.316 1.272 RESID 71 (G): C 175.300 175.300 176.035 -0.735 RESID 71 (G): CA 47.337 47.337 47.497 -0.160 RESID 71 (G): H 9.019 9.019 8.270 0.749 RESID 72 (S): N 120.200 120.200 118.382 1.818 RESID 72 (S): HA 4.090 4.090 4.260 -0.170 RESID 72 (S): C 177.631 177.631 176.444 1.187 RESID 72 (S): CA 62.329 62.329 61.758 0.571 RESID 72 (S): H 8.709 8.709 7.505 1.204 RESID 73 (L): N 129.169 129.169 121.449 7.720 RESID 73 (L): HA 4.240 4.240 3.852 0.388 RESID 73 (L): C 176.439 176.439 178.894 -2.455 RESID 73 (L): CA 57.802 57.802 57.269 0.533 RESID 73 (L): CB 41.859 41.859 40.256 1.603 RESID 73 (L): H 7.800 7.800 7.437 0.363 RESID 74 (A): N 121.721 121.721 122.282 -0.561 RESID 74 (A): HA 3.989 3.989 3.996 -0.007 RESID 74 (A): C 180.456 180.456 179.982 0.474 RESID 74 (A): CA 55.702 55.702 55.212 0.490 RESID 74 (A): CB 17.716 17.716 18.365 -0.649 RESID 74 (A): H 8.612 8.612 7.986 0.626 RESID 75 (L): N 122.095 122.095 119.289 2.806 RESID 75 (L): HA 4.057 4.057 4.060 -0.003 RESID 75 (L): C 178.805 178.805 179.485 -0.680 RESID 75 (L): CA 57.769 57.769 58.140 -0.371 RESID 75 (L): CB 41.822 41.822 40.692 1.130 RESID 75 (L): H 8.777 8.777 7.993 0.784 RESID 76 (F): N 122.741 122.741 118.300 4.441 RESID 76 (F): HA 4.262 4.262 4.079 0.183 RESID 76 (F): C 176.878 176.878 178.307 -1.429 RESID 76 (F): CA 61.232 61.232 62.828 -1.596 RESID 76 (F): CB 38.549 38.549 38.435 0.114 RESID 76 (F): H 7.889 7.889 8.111 -0.222 RESID 77 (V): N 119.641 119.641 115.556 4.085 RESID 77 (V): HA 2.778 2.778 3.525 -0.747 RESID 77 (V): C 176.414 176.414 177.881 -1.467 RESID 77 (V): CA 66.968 66.968 66.084 0.884 RESID 77 (V): CB 31.186 31.186 31.102 0.084 RESID 77 (V): H 7.599 7.599 8.253 -0.654 RESID 78 (E): N 118.850 118.850 121.879 -3.029 RESID 78 (E): HA 3.773 3.773 4.128 -0.355 RESID 78 (E): C 179.007 179.007 179.048 -0.041 RESID 78 (E): CA 59.540 59.540 59.204 0.336 RESID 78 (E): CB 29.778 29.778 28.870 0.908 RESID 78 (E): H 7.740 7.740 8.145 -0.405 RESID 79 (H): N 120.328 120.328 117.904 2.424 RESID 79 (H): HA 4.201 4.201 4.061 0.140 RESID 79 (H): C 178.242 178.242 177.551 0.691 RESID 79 (H): CA 59.238 59.238 59.013 0.225 RESID 79 (H): CB 29.938 29.938 29.941 -0.003 RESID 79 (H): H 8.354 8.354 7.936 0.418 RESID 80 (K): N 121.044 121.044 118.481 2.563 RESID 80 (K): HA 3.567 3.567 4.262 -0.695 RESID 80 (K): C 179.199 179.199 179.317 -0.118 RESID 80 (K): CA 56.987 56.987 58.652 -1.665 RESID 80 (K): CB 30.176 30.176 32.141 -1.965 RESID 80 (K): H 7.908 7.908 7.968 -0.060 RESID 81 (L): N 118.698 118.698 118.722 -0.024 RESID 81 (L): HA 4.158 4.158 4.325 -0.167 RESID 81 (L): C 178.593 178.593 178.513 0.080 RESID 81 (L): CA 56.396 56.396 55.719 0.677 RESID 81 (L): CB 42.309 42.309 40.382 1.927 RESID 81 (L): H 7.784 7.784 7.829 -0.045 RESID 82 (S): N 114.826 114.826 113.066 1.760 RESID 82 (S): HA 4.358 4.358 4.359 -0.001 RESID 82 (S): C 174.810 174.810 174.877 -0.067 RESID 82 (S): CA 59.567 59.567 58.988 0.579 RESID 82 (S): CB 63.859 63.859 63.342 0.517 RESID 82 (S): H 7.738 7.738 7.706 0.032 N HA C CA CB H RESID 3 (H): -3.526 0.502 -1.801 -1.171 0.692 -0.190 RESID 4 (L): 2.472 -0.446 -0.648 1.531 1.274 -0.677 RESID 5 (E): -1.636 -0.035 -0.244 0.314 -0.493 0.743 RESID 6 (A): 0.055 -0.016 0.450 0.553 0.665 0.591 RESID 7 (V): -2.530 -0.186 -0.661 0.442 -0.251 0.247 RESID 8 (R): 2.531 -0.343 -0.471 1.197 1.245 0.535 RESID 9 (N): -0.560 -0.225 0.574 0.257 -0.545 0.315 RESID 10 (I): 3.302 0.323 0.087 0.108 0.788 0.481 RESID 11 (L): 0.014 -0.201 -0.493 0.763 0.755 0.411 RESID 12 (G): -2.235 ----- -0.468 1.022 ----- 0.238 RESID 13 (D): 0.319 0.044 0.909 0.119 -0.177 0.244 RESID 14 (V): 2.095 -0.221 -0.041 0.716 0.168 0.742 RESID 15 (L): -0.487 -0.076 -0.722 -0.519 -1.308 0.195 RESID 16 (N): 0.965 0.005 0.643 0.503 -0.966 -0.454 RESID 17 (L): -3.487 -0.138 0.033 -0.483 1.054 0.500 RESID 18 (G): 2.478 ----- ----- -0.671 ----- 0.817 RESID 19 (E): ----- -0.128 -0.003 1.259 -0.637 ----- RESID 20 (R): -2.717 0.002 1.277 0.002 -0.203 -0.008 RESID 21 (K): 3.858 -0.359 -1.361 0.394 0.362 -0.434 RESID 22 (H): -2.803 -0.211 -0.042 -0.348 -0.537 -0.722 RESID 23 (T): -6.885 0.193 -0.066 -1.648 0.461 -0.076 RESID 24 (L): 2.159 -0.152 1.197 1.299 -0.485 -0.207 RESID 25 (T): 2.042 0.089 0.456 0.070 0.188 1.564 RESID 26 (A): 1.380 -0.296 ----- 0.490 0.047 0.551 RESID 27 (S): ----- 0.108 -0.355 -1.286 0.299 ----- RESID 28 (S): 3.182 -0.058 -1.354 2.185 -0.609 0.595 RESID 29 (V): 3.218 0.257 1.116 -0.857 -0.002 0.104 RESID 30 (L): 3.355 0.148 -0.922 -0.799 -2.466 -0.211 RESID 31 (L): 3.178 0.115 -0.203 0.799 0.756 0.188 RESID 32 (G): 1.181 ----- -0.610 0.110 ----- 0.385 RESID 33 (N): -2.054 0.156 -1.766 -0.287 1.602 -0.076 RESID 34 (I): -2.014 0.163 ----- 0.085 1.671 -0.368 RESID 35 (P): ----- -0.297 1.508 1.111 -0.072 ----- RESID 36 (E): 0.584 -0.486 1.088 4.053 0.215 1.039 RESID 37 (L): -3.334 -0.093 -1.518 -0.742 -0.279 0.212 RESID 38 (D): 3.271 -0.010 -1.287 -1.157 -0.418 -0.041 RESID 39 (S): -0.984 -0.153 -0.990 -0.137 2.589 0.254 RESID 40 (M): 2.411 -0.020 -0.554 1.708 1.240 -0.255 RESID 41 (A): 2.050 0.056 0.523 -0.052 1.552 0.458 RESID 42 (V): 2.207 -0.588 -0.012 1.969 0.178 0.259 RESID 43 (V): -2.699 0.125 0.512 -0.105 0.691 -0.383 RESID 44 (N): 0.757 0.082 0.718 -0.959 -0.890 -0.170 RESID 45 (V): 7.492 -0.301 -0.918 1.545 -0.124 1.341 RESID 46 (I): -1.633 -0.011 -0.205 -0.497 -1.460 0.669 RESID 47 (T): 0.025 0.465 0.183 -0.926 0.808 0.663 RESID 48 (A): -0.253 0.078 1.841 -0.021 1.107 -0.269 RESID 49 (L): 1.485 -0.017 -1.288 0.188 1.512 0.536 RESID 50 (E): 1.356 -0.401 0.428 0.722 2.346 0.815 RESID 51 (E): -2.555 -0.035 -0.801 -0.092 0.788 0.043 RESID 52 (Y): 3.034 -0.481 -0.801 0.625 0.896 -0.057 RESID 53 (F): -2.020 -0.295 -0.767 0.090 0.723 0.141 RESID 54 (D): 2.015 -0.148 -1.458 -0.766 0.016 -0.398 RESID 55 (F): -2.081 0.004 0.897 -1.174 -0.442 -0.591 RESID 56 (S): 0.178 0.503 1.588 0.302 0.793 0.497 RESID 57 (V): 1.250 0.232 0.414 -0.299 0.393 2.049 RESID 58 (D): 3.281 0.265 0.627 -0.788 -0.829 1.115 RESID 59 (D): 0.170 -0.121 0.699 1.082 -0.475 -0.030 RESID 60 (D): -2.082 0.073 -0.644 -1.311 -0.930 0.594 RESID 61 (E): 1.620 -0.155 -1.265 0.771 1.041 0.268 RESID 62 (I): -4.321 0.274 -1.111 -2.575 2.174 0.056 RESID 63 (S): -2.015 0.093 ----- 0.754 1.069 0.242 RESID 64 (A): ----- -0.236 1.253 0.875 -0.761 ----- RESID 65 (Q): 1.020 -0.243 1.405 1.249 0.130 0.165 RESID 66 (T): 3.980 -0.167 -0.060 1.115 0.165 0.568 RESID 67 (F): -1.920 -0.377 -3.420 0.030 1.408 -0.274 RESID 68 (E): 3.120 0.074 1.971 1.349 0.881 -0.480 RESID 69 (T): -4.401 0.749 0.724 -1.544 3.127 1.184 RESID 70 (L): -5.165 -0.016 0.262 1.058 -1.383 -0.450 RESID 71 (G): 1.272 ----- -0.735 -0.160 ----- 0.749 RESID 72 (S): 1.818 -0.170 1.187 0.571 ----- 1.204 RESID 73 (L): 7.720 0.388 -2.455 0.533 1.603 0.363 RESID 74 (A): -0.561 -0.007 0.474 0.490 -0.649 0.626 RESID 75 (L): 2.806 -0.003 -0.680 -0.371 1.130 0.784 RESID 76 (F): 4.441 0.183 -1.429 -1.596 0.114 -0.222 RESID 77 (V): 4.085 -0.747 -1.467 0.884 0.084 -0.654 RESID 78 (E): -3.029 -0.355 -0.041 0.336 0.908 -0.405 RESID 79 (H): 2.424 0.140 0.691 0.225 -0.003 0.418 RESID 80 (K): 2.563 -0.695 -0.118 -1.665 -1.965 -0.060 RESID 81 (L): -0.024 -0.167 0.080 0.677 1.927 -0.045 RESID 82 (S): 1.760 -0.001 -0.067 0.579 0.517 0.032 DATA CS_STAT_INFO N RMS: 2.801 ppm Count: 77 Average Difference: -0.482 +/- 2.777 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 85 Average Difference: 0.032 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.023 ppm Count: 77 Average Difference: 0.140 +/- 1.020 ppm DATA CS_STAT_INFO CA RMS: 1.042 ppm Count: 81 Average Difference: -0.190 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 1.074 ppm Count: 76 Average Difference: -0.317 +/- 1.033 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 77 Average Difference: -0.235 +/- 0.546 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.730 121.730 126.866 -5.136 RESID 2 (Q): HA 3.962 3.962 3.973 -0.011 RESID 2 (Q): C 177.291 177.291 177.527 -0.236 RESID 2 (Q): CA 58.391 58.391 58.607 -0.216 RESID 2 (Q): CB 28.710 28.710 28.404 0.306 RESID 2 (Q): H 8.511 8.511 8.751 -0.240 RESID 3 (H): N 116.878 116.878 119.454 -2.576 RESID 3 (H): HA 5.103 5.103 4.632 0.471 RESID 3 (H): C 175.501 175.501 177.333 -1.832 RESID 3 (H): CA 56.347 56.347 56.493 -0.146 RESID 3 (H): CB 30.627 30.627 29.314 1.313 RESID 3 (H): H 8.216 8.216 8.374 -0.158 RESID 4 (L): N 121.540 121.540 120.231 1.309 RESID 4 (L): HA 3.693 3.693 4.138 -0.445 RESID 4 (L): C 177.649 177.649 178.381 -0.732 RESID 4 (L): CA 59.703 59.703 58.285 1.418 RESID 4 (L): CB 42.335 42.335 41.541 0.794 RESID 4 (L): H 7.447 7.447 8.086 -0.639 RESID 5 (E): N 118.441 118.441 120.146 -1.705 RESID 5 (E): HA 3.891 3.891 3.926 -0.035 RESID 5 (E): C 178.162 178.162 178.453 -0.291 RESID 5 (E): CA 59.622 59.622 59.449 0.173 RESID 5 (E): CB 29.077 29.077 29.643 -0.566 RESID 5 (E): H 8.561 8.561 7.799 0.762 RESID 6 (A): N 122.005 122.005 121.770 0.235 RESID 6 (A): HA 4.132 4.132 4.114 0.017 RESID 6 (A): C 180.421 180.421 180.046 0.375 RESID 6 (A): CA 55.279 55.279 54.867 0.412 RESID 6 (A): CB 18.766 18.766 18.243 0.523 RESID 6 (A): H 8.205 8.205 8.174 0.031 RESID 7 (V): N 116.985 116.985 119.440 -2.455 RESID 7 (V): HA 3.509 3.509 3.750 -0.241 RESID 7 (V): C 177.034 177.034 177.761 -0.727 RESID 7 (V): CA 67.363 67.363 67.742 -0.379 RESID 7 (V): CB 31.439 31.439 31.670 -0.231 RESID 7 (V): H 8.392 8.392 8.090 0.302 RESID 8 (R): N 121.674 121.674 119.407 2.267 RESID 8 (R): HA 3.664 3.664 4.018 -0.354 RESID 8 (R): C 177.810 177.810 178.374 -0.564 RESID 8 (R): CA 60.525 60.525 59.303 1.222 RESID 8 (R): CB 30.666 30.666 29.353 1.313 RESID 8 (R): H 8.784 8.784 8.311 0.473 RESID 9 (N): N 118.102 118.102 118.662 -0.560 RESID 9 (N): HA 4.284 4.284 4.508 -0.224 RESID 9 (N): C 177.890 177.890 177.325 0.565 RESID 9 (N): CA 56.254 56.254 56.027 0.227 RESID 9 (N): CB 37.588 37.588 38.198 -0.610 RESID 9 (N): H 8.144 8.144 7.894 0.250 RESID 10 (I): N 123.614 123.614 120.270 3.344 RESID 10 (I): HA 3.792 3.792 3.506 0.286 RESID 10 (I): C 177.810 177.810 177.771 0.039 RESID 10 (I): CA 65.258 65.258 65.111 0.147 RESID 10 (I): CB 38.734 38.734 37.968 0.766 RESID 10 (I): H 8.137 8.137 7.631 0.506 RESID 11 (L): N 119.797 119.797 119.875 -0.078 RESID 11 (L): HA 3.786 3.786 3.996 -0.210 RESID 11 (L): C 179.039 179.039 179.456 -0.417 RESID 11 (L): CA 58.710 58.710 58.082 0.628 RESID 11 (L): CB 42.076 42.076 41.438 0.638 RESID 11 (L): H 8.637 8.637 8.386 0.251 RESID 12 (G): N 103.682 103.682 105.425 -1.743 RESID 12 (G): C 175.242 175.242 174.922 0.320 RESID 12 (G): CA 47.718 47.718 46.663 1.056 RESID 12 (G): H 8.513 8.513 8.312 0.201 RESID 13 (D): N 122.235 122.235 120.719 1.516 RESID 13 (D): HA 4.585 4.585 4.505 0.080 RESID 13 (D): C 179.013 179.013 177.899 1.114 RESID 13 (D): CA 56.916 56.916 56.680 0.236 RESID 13 (D): CB 41.046 41.046 40.970 0.076 RESID 13 (D): H 7.968 7.968 7.669 0.299 RESID 14 (V): N 120.841 120.841 118.623 2.218 RESID 14 (V): HA 3.677 3.677 3.866 -0.189 RESID 14 (V): C 177.797 177.797 177.178 0.619 RESID 14 (V): CA 66.004 66.004 65.353 0.651 RESID 14 (V): CB 32.232 32.232 32.504 -0.272 RESID 14 (V): H 8.765 8.765 8.001 0.764 RESID 15 (L): N 114.630 114.630 116.324 -1.694 RESID 15 (L): HA 4.281 4.281 4.502 -0.221 RESID 15 (L): C 175.483 175.483 176.163 -0.680 RESID 15 (L): CA 54.170 54.170 53.772 0.398 RESID 15 (L): CB 40.694 40.694 41.157 -0.463 RESID 15 (L): H 7.942 7.942 7.800 0.142 RESID 16 (N): N 116.887 116.887 116.419 0.468 RESID 16 (N): HA 4.534 4.534 4.586 -0.052 RESID 16 (N): C 175.668 175.668 175.557 0.111 RESID 16 (N): CA 53.920 53.920 53.608 0.312 RESID 16 (N): CB 36.858 36.858 37.882 -1.024 RESID 16 (N): H 7.561 7.561 7.588 -0.027 RESID 17 (L): N 114.676 114.676 119.476 -4.800 RESID 17 (L): HA 4.070 4.070 4.259 -0.189 RESID 17 (L): C 178.415 178.415 177.977 0.438 RESID 17 (L): CA 55.744 55.744 55.362 0.382 RESID 17 (L): CB 43.276 43.276 42.645 0.631 RESID 17 (L): H 8.233 8.233 7.718 0.515 RESID 18 (G): N 109.665 109.665 107.233 2.432 RESID 18 (G): CA 46.305 46.305 46.774 -0.469 RESID 18 (G): H 8.678 8.678 7.768 0.910 RESID 19 (E): HA 4.128 4.128 4.159 -0.031 RESID 19 (E): C 178.328 178.328 177.861 0.467 RESID 19 (E): CA 58.264 58.264 57.215 1.049 RESID 19 (E): CB 29.080 29.080 29.612 -0.532 RESID 20 (R): N 118.936 118.936 121.596 -2.660 RESID 20 (R): HA 4.175 4.175 4.120 0.055 RESID 20 (R): C 178.912 178.912 177.918 0.994 RESID 20 (R): CA 58.237 58.237 58.723 -0.486 RESID 20 (R): CB 30.056 30.056 30.349 -0.293 RESID 20 (R): H 7.979 7.979 8.050 -0.071 RESID 21 (K): N 119.087 119.087 112.668 6.419 RESID 21 (K): HA 3.748 3.748 4.077 -0.329 RESID 21 (K): C 176.559 176.559 177.017 -0.458 RESID 21 (K): CA 59.098 59.098 58.681 0.417 RESID 21 (K): CB 31.981 31.981 31.757 0.224 RESID 21 (K): H 7.719 7.719 8.297 -0.578 RESID 22 (H): N 115.571 115.571 117.303 -1.732 RESID 22 (H): HA 4.428 4.428 4.594 -0.166 RESID 22 (H): C 176.288 176.288 176.586 -0.298 RESID 22 (H): CA 57.784 57.784 58.204 -0.420 RESID 22 (H): CB 30.470 30.470 31.087 -0.617 RESID 22 (H): H 7.124 7.124 7.657 -0.532 RESID 23 (T): N 107.890 107.890 114.610 -6.720 RESID 23 (T): HA 4.355 4.355 4.242 0.113 RESID 23 (T): C 174.650 174.650 175.319 -0.669 RESID 23 (T): CA 61.627 61.627 62.831 -1.204 RESID 23 (T): CB 69.475 69.475 69.112 0.363 RESID 23 (T): H 7.441 7.441 8.018 -0.577 RESID 24 (L): N 121.435 121.435 118.123 3.312 RESID 24 (L): HA 4.623 4.623 4.733 -0.110 RESID 24 (L): C 176.537 176.537 175.028 1.509 RESID 24 (L): CA 54.590 54.590 53.519 1.071 RESID 24 (L): CB 43.117 43.117 42.392 0.725 RESID 24 (L): H 7.059 7.059 7.279 -0.220 RESID 25 (T): N 116.104 116.104 107.786 8.318 RESID 25 (T): HA 4.605 4.605 4.517 0.088 RESID 25 (T): C 175.526 175.526 175.718 -0.192 RESID 25 (T): CA 59.878 59.878 59.920 -0.042 RESID 25 (T): CB 71.752 71.752 70.761 0.991 RESID 25 (T): H 9.432 9.432 7.657 1.775 RESID 26 (A): N 122.234 122.234 121.367 0.867 RESID 26 (A): HA 3.809 3.809 4.169 -0.360 RESID 26 (A): CA 55.593 55.593 54.699 0.894 RESID 26 (A): CB 18.654 18.654 18.389 0.265 RESID 26 (A): H 9.142 9.142 8.561 0.581 RESID 27 (S): HA 4.448 4.448 4.383 0.065 RESID 27 (S): C 174.637 174.637 174.514 0.123 RESID 27 (S): CA 58.348 58.348 59.153 -0.805 RESID 27 (S): CB 63.704 63.704 62.805 0.899 RESID 28 (S): N 122.032 122.032 118.293 3.739 RESID 28 (S): HA 4.269 4.269 4.407 -0.138 RESID 28 (S): C 172.904 172.904 173.145 -0.241 RESID 28 (S): CA 60.846 60.846 58.797 2.049 RESID 28 (S): CB 63.063 63.063 63.790 -0.727 RESID 28 (S): H 8.157 8.157 7.426 0.731 RESID 29 (V): N 127.079 127.079 127.484 -0.405 RESID 29 (V): HA 4.342 4.342 4.230 0.112 RESID 29 (V): C 176.612 176.612 175.428 1.184 RESID 29 (V): CA 62.448 62.448 62.967 -0.519 RESID 29 (V): CB 32.225 32.225 32.381 -0.156 RESID 29 (V): H 8.505 8.505 8.558 -0.053 RESID 30 (L): N 126.014 126.014 124.237 1.777 RESID 30 (L): HA 4.795 4.795 4.545 0.250 RESID 30 (L): C 176.569 176.569 177.596 -1.027 RESID 30 (L): CA 54.532 54.532 55.288 -0.756 RESID 30 (L): CB 41.004 41.004 43.052 -2.048 RESID 30 (L): H 7.954 7.954 8.325 -0.371 RESID 31 (L): N 122.601 122.601 119.307 3.294 RESID 31 (L): HA 4.086 4.086 3.852 0.234 RESID 31 (L): C 177.683 177.683 178.793 -1.110 RESID 31 (L): CA 57.374 57.374 56.450 0.924 RESID 31 (L): CB 41.819 41.819 41.077 0.742 RESID 31 (L): H 7.777 7.777 7.591 0.186 RESID 32 (G): N 114.941 114.941 114.385 0.556 RESID 32 (G): C 173.612 173.612 174.456 -0.844 RESID 32 (G): CA 45.558 45.558 46.320 -0.762 RESID 32 (G): H 9.121 9.121 9.088 0.033 RESID 33 (N): N 117.901 117.901 120.833 -2.932 RESID 33 (N): HA 4.930 4.930 4.683 0.247 RESID 33 (N): C 174.458 174.458 176.331 -1.873 RESID 33 (N): CA 53.819 53.819 54.565 -0.746 RESID 33 (N): CB 41.547 41.547 39.243 2.304 RESID 33 (N): H 7.789 7.789 7.775 0.014 RESID 34 (I): N 120.163 120.163 122.360 -2.197 RESID 34 (I): HA 4.537 4.537 4.321 0.216 RESID 34 (I): CA 58.001 58.001 58.189 -0.188 RESID 34 (I): CB 38.093 38.093 36.225 1.868 RESID 34 (I): H 7.703 7.703 7.953 -0.250 RESID 35 (P): HA 4.173 4.173 4.455 -0.282 RESID 35 (P): C 177.969 177.969 176.647 1.322 RESID 35 (P): CA 65.276 65.276 64.184 1.092 RESID 35 (P): CB 31.934 31.934 32.013 -0.079 RESID 36 (E): N 116.701 116.701 117.439 -0.738 RESID 36 (E): HA 3.972 3.972 4.465 -0.493 RESID 36 (E): C 176.612 176.612 175.256 1.356 RESID 36 (E): CA 59.347 59.347 56.056 3.291 RESID 36 (E): CB 29.832 29.832 29.622 0.210 RESID 36 (E): H 9.581 9.581 8.283 1.298 RESID 37 (L): N 121.189 121.189 123.624 -2.435 RESID 37 (L): HA 4.312 4.312 4.526 -0.214 RESID 37 (L): C 173.353 173.353 174.770 -1.417 RESID 37 (L): CA 53.278 53.278 54.211 -0.933 RESID 37 (L): CB 40.999 40.999 42.222 -1.223 RESID 37 (L): H 7.560 7.560 7.381 0.179 RESID 38 (D): N 126.468 126.468 124.287 2.181 RESID 38 (D): HA 4.715 4.715 4.763 -0.048 RESID 38 (D): C 175.828 175.828 176.416 -0.588 RESID 38 (D): CA 51.920 51.920 52.679 -0.759 RESID 38 (D): CB 41.556 41.556 42.447 -0.891 RESID 38 (D): H 7.527 7.527 7.955 -0.427 RESID 39 (S): N 113.128 113.128 114.535 -1.407 RESID 39 (S): HA 4.019 4.019 4.141 -0.122 RESID 39 (S): C 175.854 175.854 176.893 -1.039 RESID 39 (S): CA 61.276 61.276 61.502 -0.226 RESID 39 (S): CB 65.520 65.520 63.016 2.504 RESID 39 (S): H 8.623 8.623 8.408 0.215 RESID 40 (M): N 121.706 121.706 119.148 2.558 RESID 40 (M): HA 4.303 4.303 4.318 -0.015 RESID 40 (M): C 177.755 177.755 178.052 -0.297 RESID 40 (M): CA 57.714 57.714 56.269 1.445 RESID 40 (M): CB 32.386 32.386 31.260 1.126 RESID 40 (M): H 7.802 7.802 8.100 -0.298 RESID 41 (A): N 124.277 124.277 122.112 2.165 RESID 41 (A): HA 4.171 4.171 4.180 -0.009 RESID 41 (A): C 179.893 179.893 179.716 0.177 RESID 41 (A): CA 55.101 55.101 55.149 -0.048 RESID 41 (A): CB 19.656 19.656 17.758 1.898 RESID 41 (A): H 8.295 8.295 8.363 -0.068 RESID 42 (V): N 118.186 118.186 116.252 1.934 RESID 42 (V): HA 2.993 2.993 3.504 -0.511 RESID 42 (V): C 177.327 177.327 177.333 -0.006 RESID 42 (V): CA 67.312 67.312 65.667 1.645 RESID 42 (V): CB 31.192 31.192 30.521 0.671 RESID 42 (V): H 8.019 8.019 7.552 0.467 RESID 43 (V): N 118.361 118.361 121.561 -3.200 RESID 43 (V): HA 3.564 3.564 3.471 0.093 RESID 43 (V): C 178.520 178.520 178.117 0.403 RESID 43 (V): CA 66.557 66.557 66.426 0.131 RESID 43 (V): CB 31.500 31.500 31.071 0.429 RESID 43 (V): H 6.942 6.942 7.301 -0.359 RESID 44 (N): N 119.476 119.476 118.496 0.980 RESID 44 (N): HA 4.562 4.562 4.487 0.075 RESID 44 (N): C 178.760 178.760 178.082 0.678 RESID 44 (N): CA 55.836 55.836 56.295 -0.459 RESID 44 (N): CB 37.807 37.807 38.199 -0.392 RESID 44 (N): H 7.789 7.789 8.170 -0.381 RESID 45 (V): N 124.029 124.029 116.799 7.230 RESID 45 (V): HA 3.618 3.618 4.109 -0.491 RESID 45 (V): C 177.100 177.100 177.833 -0.733 RESID 45 (V): CA 67.366 67.366 65.160 2.206 RESID 45 (V): CB 31.460 31.460 30.927 0.533 RESID 45 (V): H 9.055 9.055 7.756 1.299 RESID 46 (I): N 121.006 121.006 123.326 -2.320 RESID 46 (I): HA 3.788 3.788 3.783 0.005 RESID 46 (I): C 177.871 177.871 177.907 -0.036 RESID 46 (I): CA 65.262 65.262 66.089 -0.827 RESID 46 (I): CB 36.167 36.167 37.403 -1.236 RESID 46 (I): H 8.509 8.509 7.746 0.763 RESID 47 (T): N 116.096 116.096 116.050 0.046 RESID 47 (T): HA 4.391 4.391 3.911 0.480 RESID 47 (T): C 176.365 176.365 176.172 0.193 RESID 47 (T): CA 66.256 66.256 67.205 -0.949 RESID 47 (T): CB 69.098 69.098 68.259 0.839 RESID 47 (T): H 8.512 8.512 7.892 0.620 RESID 48 (A): N 123.948 123.948 123.902 0.046 RESID 48 (A): HA 4.303 4.303 4.159 0.144 RESID 48 (A): C 181.452 181.452 179.637 1.815 RESID 48 (A): CA 55.183 55.183 55.188 -0.005 RESID 48 (A): CB 19.422 19.422 18.321 1.101 RESID 48 (A): H 7.802 7.802 7.927 -0.125 RESID 49 (L): N 121.199 121.199 119.856 1.343 RESID 49 (L): HA 4.223 4.223 4.313 -0.090 RESID 49 (L): C 178.192 178.192 179.716 -1.524 RESID 49 (L): CA 58.561 58.561 58.342 0.219 RESID 49 (L): CB 42.451 42.451 41.046 1.405 RESID 49 (L): H 8.802 8.802 8.352 0.450 RESID 50 (E): N 119.782 119.782 118.174 1.608 RESID 50 (E): HA 3.490 3.490 4.038 -0.548 RESID 50 (E): C 180.303 180.303 179.546 0.757 RESID 50 (E): CA 59.851 59.851 59.124 0.727 RESID 50 (E): CB 31.108 31.108 28.926 2.182 RESID 50 (E): H 8.762 8.762 8.007 0.755 RESID 51 (E): N 116.902 116.902 118.799 -1.897 RESID 51 (E): HA 4.052 4.052 4.087 -0.035 RESID 51 (E): C 178.334 178.334 178.878 -0.544 RESID 51 (E): CA 58.618 58.618 58.654 -0.036 RESID 51 (E): CB 30.082 30.082 29.347 0.735 RESID 51 (E): H 7.953 7.953 7.754 0.199 RESID 52 (Y): N 119.999 119.999 116.792 3.207 RESID 52 (Y): HA 3.882 3.882 4.295 -0.413 RESID 52 (Y): C 177.384 177.384 178.190 -0.806 RESID 52 (Y): CA 61.600 61.600 61.032 0.568 RESID 52 (Y): CB 39.645 39.645 38.595 1.050 RESID 52 (Y): H 8.078 8.078 8.057 0.021 RESID 53 (F): N 113.650 113.650 114.922 -1.272 RESID 53 (F): HA 4.186 4.186 4.479 -0.293 RESID 53 (F): C 174.485 174.485 175.622 -1.137 RESID 53 (F): CA 59.244 59.244 59.429 -0.185 RESID 53 (F): CB 40.040 40.040 39.569 0.471 RESID 53 (F): H 8.244 8.244 8.186 0.058 RESID 54 (D): N 119.712 119.712 118.764 0.948 RESID 54 (D): HA 4.380 4.380 4.590 -0.210 RESID 54 (D): C 174.118 174.118 175.438 -1.320 RESID 54 (D): CA 54.863 54.863 55.652 -0.789 RESID 54 (D): CB 39.156 39.156 39.270 -0.114 RESID 54 (D): H 7.596 7.596 8.130 -0.534 RESID 55 (F): N 113.804 113.804 116.505 -2.701 RESID 55 (F): HA 5.075 5.075 4.942 0.133 RESID 55 (F): C 174.384 174.384 173.122 1.262 RESID 55 (F): CA 54.436 54.436 55.569 -1.133 RESID 55 (F): CB 40.630 40.630 40.505 0.125 RESID 55 (F): H 7.725 7.725 7.859 -0.134 RESID 56 (S): N 114.319 114.319 115.782 -1.463 RESID 56 (S): HA 5.149 5.149 4.765 0.384 RESID 56 (S): C 174.100 174.100 173.409 0.691 RESID 56 (S): CA 56.800 56.800 56.222 0.578 RESID 56 (S): CB 65.011 65.011 63.572 1.439 RESID 56 (S): H 8.727 8.727 8.336 0.391 RESID 57 (V): N 128.316 128.316 127.746 0.570 RESID 57 (V): HA 4.244 4.244 3.886 0.358 RESID 57 (V): C 175.637 175.637 175.230 0.407 RESID 57 (V): CA 61.754 61.754 62.565 -0.811 RESID 57 (V): CB 32.873 32.873 32.096 0.777 RESID 57 (V): H 10.222 10.222 8.047 2.175 RESID 58 (D): N 130.058 130.058 126.899 3.159 RESID 58 (D): HA 4.846 4.846 4.455 0.391 RESID 58 (D): C 177.205 177.205 176.742 0.463 RESID 58 (D): CA 53.476 53.476 54.784 -1.308 RESID 58 (D): CB 42.665 42.665 43.036 -0.371 RESID 58 (D): H 9.396 9.396 8.118 1.278 RESID 59 (D): N 122.564 122.564 124.325 -1.761 RESID 59 (D): HA 4.280 4.280 4.403 -0.123 RESID 59 (D): C 177.291 177.291 176.525 0.766 RESID 59 (D): CA 57.460 57.460 56.467 0.993 RESID 59 (D): CB 40.730 40.730 41.131 -0.401 RESID 59 (D): H 8.696 8.696 8.813 -0.117 RESID 60 (D): N 115.817 115.817 117.621 -1.804 RESID 60 (D): HA 4.559 4.559 4.541 0.018 RESID 60 (D): C 176.939 176.939 177.128 -0.189 RESID 60 (D): CA 54.861 54.861 55.692 -0.831 RESID 60 (D): CB 40.415 40.415 41.394 -0.979 RESID 60 (D): H 8.460 8.460 7.898 0.562 RESID 61 (E): N 118.478 118.478 118.508 -0.030 RESID 61 (E): HA 4.301 4.301 4.434 -0.133 RESID 61 (E): C 175.841 175.841 177.016 -1.175 RESID 61 (E): CA 57.304 57.304 57.035 0.269 RESID 61 (E): CB 31.491 31.491 30.684 0.807 RESID 61 (E): H 7.903 7.903 7.717 0.186 RESID 62 (I): N 117.759 117.759 122.218 -4.459 RESID 62 (I): HA 4.165 4.165 3.827 0.338 RESID 62 (I): C 174.069 174.069 175.009 -0.940 RESID 62 (I): CA 59.494 59.494 62.394 -2.900 RESID 62 (I): CB 39.135 39.135 36.961 2.174 RESID 62 (I): H 7.396 7.396 7.528 -0.132 RESID 63 (S): N 119.980 119.980 121.539 -1.559 RESID 63 (S): HA 4.789 4.789 4.695 0.094 RESID 63 (S): CA 56.772 56.772 56.113 0.659 RESID 63 (S): CB 66.916 66.916 65.917 0.999 RESID 63 (S): H 8.384 8.384 8.125 0.259 RESID 64 (A): HA 4.027 4.027 4.306 -0.279 RESID 64 (A): C 180.211 180.211 179.575 0.636 RESID 64 (A): CA 55.501 55.501 54.619 0.882 RESID 64 (A): CB 18.010 18.010 18.723 -0.713 RESID 65 (Q): N 116.123 116.123 114.960 1.163 RESID 65 (Q): HA 4.065 4.065 4.317 -0.252 RESID 65 (Q): C 178.564 178.564 177.057 1.507 RESID 65 (Q): CA 58.739 58.739 57.093 1.647 RESID 65 (Q): CB 28.443 28.443 28.195 0.248 RESID 65 (Q): H 7.990 7.990 7.719 0.271 RESID 66 (T): N 119.153 119.153 114.419 4.734 RESID 66 (T): HA 3.631 3.631 3.726 -0.095 RESID 66 (T): C 174.748 174.748 174.244 0.504 RESID 66 (T): CA 66.591 66.591 65.105 1.486 RESID 66 (T): CB 68.702 68.702 68.625 0.077 RESID 66 (T): H 7.738 7.738 7.304 0.434 RESID 67 (F): N 115.088 115.088 116.615 -1.527 RESID 67 (F): HA 4.237 4.237 4.714 -0.477 RESID 67 (F): C 173.600 173.600 176.803 -3.203 RESID 67 (F): CA 57.522 57.522 57.544 -0.022 RESID 67 (F): CB 39.706 39.706 39.379 0.327 RESID 67 (F): H 7.180 7.180 7.434 -0.254 RESID 68 (E): N 122.222 122.222 120.084 2.138 RESID 68 (E): HA 4.167 4.167 4.127 0.040 RESID 68 (E): C 178.581 178.581 176.771 1.810 RESID 68 (E): CA 60.726 60.726 59.269 1.457 RESID 68 (E): CB 30.748 30.748 29.716 1.032 RESID 68 (E): H 7.421 7.421 8.030 -0.609 RESID 69 (T): N 106.383 106.383 107.871 -1.488 RESID 69 (T): HA 5.477 5.477 4.934 0.543 RESID 69 (T): C 174.775 174.775 174.767 0.008 RESID 69 (T): CA 58.798 58.798 59.545 -0.747 RESID 69 (T): CB 74.841 74.841 72.854 1.987 RESID 69 (T): H 8.534 8.534 7.311 1.223 RESID 70 (L): N 120.326 120.326 122.437 -2.111 RESID 70 (L): HA 4.143 4.143 4.133 0.010 RESID 70 (L): C 178.174 178.174 178.088 0.086 RESID 70 (L): CA 58.266 58.266 57.497 0.769 RESID 70 (L): CB 40.870 40.870 42.221 -1.351 RESID 70 (L): H 7.991 7.991 8.451 -0.460 RESID 71 (G): N 106.588 106.588 105.174 1.414 RESID 71 (G): C 175.300 175.300 176.174 -0.874 RESID 71 (G): CA 47.337 47.337 47.498 -0.161 RESID 71 (G): H 9.019 9.019 8.322 0.697 RESID 72 (S): N 120.200 120.200 118.311 1.889 RESID 72 (S): HA 4.090 4.090 4.388 -0.298 RESID 72 (S): C 177.631 177.631 176.251 1.380 RESID 72 (S): CA 62.329 62.329 61.603 0.726 RESID 72 (S): H 8.709 8.709 7.459 1.250 RESID 73 (L): N 129.169 129.169 122.341 6.828 RESID 73 (L): HA 4.240 4.240 3.870 0.370 RESID 73 (L): C 176.439 176.439 179.205 -2.766 RESID 73 (L): CA 57.802 57.802 57.230 0.571 RESID 73 (L): CB 41.859 41.859 40.144 1.715 RESID 73 (L): H 7.800 7.800 7.401 0.399 RESID 74 (A): N 121.721 121.721 122.007 -0.286 RESID 74 (A): HA 3.989 3.989 3.956 0.033 RESID 74 (A): C 180.456 180.456 179.676 0.780 RESID 74 (A): CA 55.702 55.702 55.328 0.374 RESID 74 (A): CB 17.716 17.716 18.275 -0.559 RESID 74 (A): H 8.612 8.612 8.241 0.371 RESID 75 (L): N 122.095 122.095 119.361 2.734 RESID 75 (L): HA 4.057 4.057 3.961 0.096 RESID 75 (L): C 178.805 178.805 179.260 -0.455 RESID 75 (L): CA 57.769 57.769 58.024 -0.255 RESID 75 (L): CB 41.822 41.822 41.036 0.786 RESID 75 (L): H 8.777 8.777 7.802 0.975 RESID 76 (F): N 122.741 122.741 117.516 5.225 RESID 76 (F): HA 4.262 4.262 4.269 -0.007 RESID 76 (F): C 176.878 176.878 178.636 -1.758 RESID 76 (F): CA 61.232 61.232 62.333 -1.101 RESID 76 (F): CB 38.549 38.549 38.419 0.130 RESID 76 (F): H 7.889 7.889 8.250 -0.361 RESID 77 (V): N 119.641 119.641 116.307 3.334 RESID 77 (V): HA 2.778 2.778 3.719 -0.941 RESID 77 (V): C 176.414 176.414 177.931 -1.517 RESID 77 (V): CA 66.968 66.968 66.071 0.897 RESID 77 (V): CB 31.186 31.186 30.416 0.770 RESID 77 (V): H 7.599 7.599 8.340 -0.741 RESID 78 (E): N 118.850 118.850 121.844 -2.994 RESID 78 (E): HA 3.773 3.773 4.199 -0.426 RESID 78 (E): C 179.007 179.007 179.102 -0.095 RESID 78 (E): CA 59.540 59.540 59.600 -0.060 RESID 78 (E): CB 29.778 29.778 28.936 0.843 RESID 78 (E): H 7.740 7.740 8.244 -0.504 RESID 79 (H): N 120.328 120.328 117.357 2.971 RESID 79 (H): HA 4.201 4.201 4.323 -0.122 RESID 79 (H): C 178.242 178.242 177.430 0.812 RESID 79 (H): CA 59.238 59.238 59.713 -0.475 RESID 79 (H): CB 29.938 29.938 29.889 0.049 RESID 79 (H): H 8.354 8.354 7.719 0.635 RESID 80 (K): N 121.044 121.044 117.551 3.493 RESID 80 (K): HA 3.567 3.567 4.268 -0.701 RESID 80 (K): C 179.199 179.199 179.427 -0.228 RESID 80 (K): CA 56.987 56.987 58.416 -1.429 RESID 80 (K): CB 30.176 30.176 32.522 -2.346 RESID 80 (K): H 7.908 7.908 7.934 -0.026 RESID 81 (L): N 118.698 118.698 118.846 -0.148 RESID 81 (L): HA 4.158 4.158 4.314 -0.156 RESID 81 (L): C 178.593 178.593 178.206 0.387 RESID 81 (L): CA 56.396 56.396 56.199 0.197 RESID 81 (L): CB 42.309 42.309 40.565 1.744 RESID 81 (L): H 7.784 7.784 8.246 -0.462 RESID 82 (S): N 114.826 114.826 112.733 2.093 RESID 82 (S): HA 4.358 4.358 4.499 -0.141 RESID 82 (S): C 174.810 174.810 173.737 1.073 RESID 82 (S): CA 59.567 59.567 59.417 0.150 RESID 82 (S): CB 63.859 63.859 63.575 0.284 RESID 82 (S): H 7.738 7.738 7.965 -0.227 N HA C CA CB H RESID 3 (H): -2.576 0.471 -1.832 -0.146 1.313 -0.158 RESID 4 (L): 1.309 -0.445 -0.732 1.418 0.794 -0.639 RESID 5 (E): -1.705 -0.035 -0.291 0.173 -0.566 0.762 RESID 6 (A): 0.235 0.017 0.375 0.412 0.523 0.031 RESID 7 (V): -2.455 -0.241 -0.727 -0.379 -0.231 0.302 RESID 8 (R): 2.267 -0.354 -0.564 1.222 1.313 0.473 RESID 9 (N): -0.560 -0.224 0.565 0.227 -0.610 0.250 RESID 10 (I): 3.344 0.286 0.039 0.147 0.766 0.506 RESID 11 (L): -0.078 -0.210 -0.417 0.628 0.638 0.251 RESID 12 (G): -1.743 ----- 0.320 1.056 ----- 0.201 RESID 13 (D): 1.516 0.080 1.114 0.236 0.076 0.299 RESID 14 (V): 2.218 -0.189 0.619 0.651 -0.272 0.764 RESID 15 (L): -1.694 -0.221 -0.680 0.398 -0.463 0.142 RESID 16 (N): 0.468 -0.052 0.111 0.312 -1.024 -0.027 RESID 17 (L): -4.800 -0.189 0.438 0.382 0.631 0.515 RESID 18 (G): 2.432 ----- ----- -0.469 ----- 0.910 RESID 19 (E): ----- -0.031 0.467 1.049 -0.532 ----- RESID 20 (R): -2.660 0.055 0.994 -0.486 -0.293 -0.071 RESID 21 (K): 6.419 -0.329 -0.458 0.417 0.224 -0.578 RESID 22 (H): -1.732 -0.166 -0.298 -0.420 -0.617 -0.532 RESID 23 (T): -6.720 0.113 -0.669 -1.204 0.363 -0.577 RESID 24 (L): 3.312 -0.110 1.509 1.071 0.725 -0.220 RESID 25 (T): 8.318 0.088 -0.192 -0.042 0.991 1.775 RESID 26 (A): 0.867 -0.360 ----- 0.894 0.265 0.581 RESID 27 (S): ----- 0.065 0.123 -0.805 0.899 ----- RESID 28 (S): 3.739 -0.138 -0.241 2.049 -0.727 0.731 RESID 29 (V): -0.405 0.112 1.184 -0.519 -0.156 -0.053 RESID 30 (L): 1.777 0.250 -1.027 -0.756 -2.048 -0.371 RESID 31 (L): 3.294 0.234 -1.110 0.924 0.742 0.186 RESID 32 (G): 0.556 ----- -0.844 -0.762 ----- 0.033 RESID 33 (N): -2.932 0.247 -1.873 -0.746 2.304 0.014 RESID 34 (I): -2.197 0.216 ----- -0.188 1.868 -0.250 RESID 35 (P): ----- -0.282 1.322 1.092 -0.079 ----- RESID 36 (E): -0.738 -0.493 1.356 3.291 0.210 1.298 RESID 37 (L): -2.435 -0.214 -1.417 -0.933 -1.223 0.179 RESID 38 (D): 2.181 -0.048 -0.588 -0.759 -0.891 -0.427 RESID 39 (S): -1.407 -0.122 -1.039 -0.226 2.504 0.215 RESID 40 (M): 2.558 -0.015 -0.297 1.445 1.126 -0.298 RESID 41 (A): 2.165 -0.009 0.177 -0.048 1.898 -0.068 RESID 42 (V): 1.934 -0.511 -0.006 1.645 0.671 0.467 RESID 43 (V): -3.200 0.093 0.403 0.131 0.429 -0.359 RESID 44 (N): 0.980 0.075 0.678 -0.459 -0.392 -0.381 RESID 45 (V): 7.230 -0.491 -0.733 2.206 0.533 1.299 RESID 46 (I): -2.320 0.005 -0.036 -0.827 -1.236 0.763 RESID 47 (T): 0.046 0.480 0.193 -0.949 0.839 0.620 RESID 48 (A): 0.046 0.144 1.815 -0.005 1.101 -0.125 RESID 49 (L): 1.343 -0.090 -1.524 0.219 1.405 0.450 RESID 50 (E): 1.608 -0.548 0.757 0.727 2.182 0.755 RESID 51 (E): -1.897 -0.035 -0.544 -0.036 0.735 0.199 RESID 52 (Y): 3.207 -0.413 -0.806 0.568 1.050 0.021 RESID 53 (F): -1.272 -0.293 -1.137 -0.185 0.471 0.058 RESID 54 (D): 0.948 -0.210 -1.320 -0.789 -0.114 -0.534 RESID 55 (F): -2.701 0.133 1.262 -1.133 0.125 -0.134 RESID 56 (S): -1.463 0.384 0.691 0.578 1.439 0.391 RESID 57 (V): 0.570 0.358 0.407 -0.811 0.777 2.175 RESID 58 (D): 3.159 0.391 0.463 -1.308 -0.371 1.278 RESID 59 (D): -1.761 -0.123 0.766 0.993 -0.401 -0.117 RESID 60 (D): -1.804 0.018 -0.189 -0.831 -0.979 0.562 RESID 61 (E): -0.030 -0.133 -1.175 0.269 0.807 0.186 RESID 62 (I): -4.459 0.338 -0.940 -2.900 2.174 -0.132 RESID 63 (S): -1.559 0.094 ----- 0.659 0.999 0.259 RESID 64 (A): ----- -0.279 0.636 0.882 -0.713 ----- RESID 65 (Q): 1.163 -0.252 1.507 1.647 0.248 0.271 RESID 66 (T): 4.734 -0.095 0.504 1.486 0.077 0.434 RESID 67 (F): -1.527 -0.477 -3.203 -0.022 0.327 -0.254 RESID 68 (E): 2.138 0.040 1.810 1.457 1.032 -0.609 RESID 69 (T): -1.488 0.543 0.008 -0.747 1.987 1.223 RESID 70 (L): -2.111 0.010 0.086 0.769 -1.351 -0.460 RESID 71 (G): 1.414 ----- -0.874 -0.161 ----- 0.697 RESID 72 (S): 1.889 -0.298 1.380 0.726 ----- 1.250 RESID 73 (L): 6.828 0.370 -2.766 0.571 1.715 0.399 RESID 74 (A): -0.286 0.033 0.780 0.374 -0.559 0.371 RESID 75 (L): 2.734 0.096 -0.455 -0.255 0.786 0.975 RESID 76 (F): 5.225 -0.007 -1.758 -1.101 0.130 -0.361 RESID 77 (V): 3.334 -0.941 -1.517 0.897 0.770 -0.741 RESID 78 (E): -2.994 -0.426 -0.095 -0.060 0.843 -0.504 RESID 79 (H): 2.971 -0.122 0.812 -0.475 0.049 0.635 RESID 80 (K): 3.493 -0.701 -0.228 -1.429 -2.346 -0.026 RESID 81 (L): -0.148 -0.156 0.387 0.197 1.744 -0.462 RESID 82 (S): 2.093 -0.141 1.073 0.150 0.284 -0.227 DATA CS_STAT_INFO N RMS: 2.923 ppm Count: 77 Average Difference: -0.455 +/- 2.907 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 85 Average Difference: 0.039 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.013 ppm Count: 77 Average Difference: 0.100 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 0.962 ppm Count: 81 Average Difference: -0.161 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 1.049 ppm Count: 76 Average Difference: -0.369 +/- 0.989 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 77 Average Difference: -0.211 +/- 0.585 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.730 121.730 120.835 0.895 RESID 2 (Q): HA 3.962 3.962 4.439 -0.477 RESID 2 (Q): C 177.291 177.291 177.601 -0.310 RESID 2 (Q): CA 58.391 58.391 57.254 1.137 RESID 2 (Q): CB 28.710 28.710 29.329 -0.619 RESID 2 (Q): H 8.511 8.511 9.083 -0.572 RESID 3 (H): N 116.878 116.878 121.091 -4.213 RESID 3 (H): HA 5.103 5.103 4.602 0.501 RESID 3 (H): C 175.501 175.501 177.255 -1.754 RESID 3 (H): CA 56.347 56.347 57.849 -1.502 RESID 3 (H): CB 30.627 30.627 29.956 0.671 RESID 3 (H): H 8.216 8.216 8.276 -0.060 RESID 4 (L): N 121.540 121.540 118.857 2.683 RESID 4 (L): HA 3.693 3.693 4.105 -0.412 RESID 4 (L): C 177.649 177.649 178.283 -0.634 RESID 4 (L): CA 59.703 59.703 58.057 1.646 RESID 4 (L): CB 42.335 42.335 41.052 1.283 RESID 4 (L): H 7.447 7.447 8.187 -0.740 RESID 5 (E): N 118.441 118.441 120.060 -1.619 RESID 5 (E): HA 3.891 3.891 3.920 -0.029 RESID 5 (E): C 178.162 178.162 178.390 -0.228 RESID 5 (E): CA 59.622 59.622 59.361 0.261 RESID 5 (E): CB 29.077 29.077 29.553 -0.476 RESID 5 (E): H 8.561 8.561 7.829 0.732 RESID 6 (A): N 122.005 122.005 121.676 0.329 RESID 6 (A): HA 4.132 4.132 4.167 -0.035 RESID 6 (A): C 180.421 180.421 180.042 0.379 RESID 6 (A): CA 55.279 55.279 54.752 0.527 RESID 6 (A): CB 18.766 18.766 18.330 0.436 RESID 6 (A): H 8.205 8.205 7.696 0.509 RESID 7 (V): N 116.985 116.985 119.648 -2.663 RESID 7 (V): HA 3.509 3.509 3.737 -0.228 RESID 7 (V): C 177.034 177.034 177.780 -0.746 RESID 7 (V): CA 67.363 67.363 67.718 -0.355 RESID 7 (V): CB 31.439 31.439 31.627 -0.188 RESID 7 (V): H 8.392 8.392 8.106 0.286 RESID 8 (R): N 121.674 121.674 119.179 2.495 RESID 8 (R): HA 3.664 3.664 4.061 -0.397 RESID 8 (R): C 177.810 177.810 178.353 -0.543 RESID 8 (R): CA 60.525 60.525 59.178 1.347 RESID 8 (R): CB 30.666 30.666 29.371 1.295 RESID 8 (R): H 8.784 8.784 8.298 0.486 RESID 9 (N): N 118.102 118.102 119.017 -0.915 RESID 9 (N): HA 4.284 4.284 4.510 -0.226 RESID 9 (N): C 177.890 177.890 177.287 0.603 RESID 9 (N): CA 56.254 56.254 56.107 0.147 RESID 9 (N): CB 37.588 37.588 38.201 -0.613 RESID 9 (N): H 8.144 8.144 7.899 0.245 RESID 10 (I): N 123.614 123.614 120.241 3.373 RESID 10 (I): HA 3.792 3.792 3.522 0.270 RESID 10 (I): C 177.810 177.810 177.707 0.103 RESID 10 (I): CA 65.258 65.258 65.198 0.060 RESID 10 (I): CB 38.734 38.734 37.972 0.762 RESID 10 (I): H 8.137 8.137 7.775 0.362 RESID 11 (L): N 119.797 119.797 120.151 -0.354 RESID 11 (L): HA 3.786 3.786 3.991 -0.205 RESID 11 (L): C 179.039 179.039 179.423 -0.384 RESID 11 (L): CA 58.710 58.710 58.013 0.697 RESID 11 (L): CB 42.076 42.076 41.436 0.640 RESID 11 (L): H 8.637 8.637 8.276 0.361 RESID 12 (G): N 103.682 103.682 105.527 -1.845 RESID 12 (G): C 175.242 175.242 175.174 0.068 RESID 12 (G): CA 47.718 47.718 46.823 0.895 RESID 12 (G): H 8.513 8.513 8.386 0.127 RESID 13 (D): N 122.235 122.235 121.482 0.753 RESID 13 (D): HA 4.585 4.585 4.578 0.007 RESID 13 (D): C 179.013 179.013 177.988 1.025 RESID 13 (D): CA 56.916 56.916 56.276 0.640 RESID 13 (D): CB 41.046 41.046 41.166 -0.120 RESID 13 (D): H 7.968 7.968 7.649 0.319 RESID 14 (V): N 120.841 120.841 119.397 1.444 RESID 14 (V): HA 3.677 3.677 3.760 -0.083 RESID 14 (V): C 177.797 177.797 177.830 -0.033 RESID 14 (V): CA 66.004 66.004 65.722 0.282 RESID 14 (V): CB 32.232 32.232 32.104 0.128 RESID 14 (V): H 8.765 8.765 8.173 0.592 RESID 15 (L): N 114.630 114.630 115.294 -0.664 RESID 15 (L): HA 4.281 4.281 4.344 -0.063 RESID 15 (L): C 175.483 175.483 176.767 -1.284 RESID 15 (L): CA 54.170 54.170 54.669 -0.499 RESID 15 (L): CB 40.694 40.694 40.889 -0.195 RESID 15 (L): H 7.942 7.942 7.946 -0.004 RESID 16 (N): N 116.887 116.887 116.026 0.861 RESID 16 (N): HA 4.534 4.534 4.579 -0.045 RESID 16 (N): C 175.668 175.668 175.370 0.298 RESID 16 (N): CA 53.920 53.920 53.840 0.080 RESID 16 (N): CB 36.858 36.858 37.634 -0.776 RESID 16 (N): H 7.561 7.561 7.964 -0.403 RESID 17 (L): N 114.676 114.676 118.330 -3.654 RESID 17 (L): HA 4.070 4.070 4.174 -0.104 RESID 17 (L): C 178.415 178.415 178.283 0.132 RESID 17 (L): CA 55.744 55.744 56.046 -0.302 RESID 17 (L): CB 43.276 43.276 41.288 1.988 RESID 17 (L): H 8.233 8.233 8.285 -0.052 RESID 18 (G): N 109.665 109.665 107.423 2.242 RESID 18 (G): CA 46.305 46.305 46.728 -0.423 RESID 18 (G): H 8.678 8.678 7.789 0.889 RESID 19 (E): HA 4.128 4.128 4.241 -0.113 RESID 19 (E): C 178.328 178.328 178.859 -0.531 RESID 19 (E): CA 58.264 58.264 57.423 0.841 RESID 19 (E): CB 29.080 29.080 29.735 -0.655 RESID 20 (R): N 118.936 118.936 120.336 -1.400 RESID 20 (R): HA 4.175 4.175 4.180 -0.005 RESID 20 (R): C 178.912 178.912 177.938 0.974 RESID 20 (R): CA 58.237 58.237 58.463 -0.226 RESID 20 (R): CB 30.056 30.056 30.313 -0.257 RESID 20 (R): H 7.979 7.979 7.785 0.194 RESID 21 (K): N 119.087 119.087 115.512 3.575 RESID 21 (K): HA 3.748 3.748 4.066 -0.318 RESID 21 (K): C 176.559 176.559 177.740 -1.181 RESID 21 (K): CA 59.098 59.098 58.766 0.332 RESID 21 (K): CB 31.981 31.981 31.482 0.499 RESID 21 (K): H 7.719 7.719 8.230 -0.511 RESID 22 (H): N 115.571 115.571 117.424 -1.853 RESID 22 (H): HA 4.428 4.428 4.538 -0.110 RESID 22 (H): C 176.288 176.288 176.100 0.188 RESID 22 (H): CA 57.784 57.784 58.589 -0.805 RESID 22 (H): CB 30.470 30.470 30.830 -0.360 RESID 22 (H): H 7.124 7.124 7.744 -0.620 RESID 23 (T): N 107.890 107.890 112.847 -4.957 RESID 23 (T): HA 4.355 4.355 4.232 0.123 RESID 23 (T): C 174.650 174.650 175.248 -0.598 RESID 23 (T): CA 61.627 61.627 62.860 -1.233 RESID 23 (T): CB 69.475 69.475 69.305 0.170 RESID 23 (T): H 7.441 7.441 7.595 -0.154 RESID 24 (L): N 121.435 121.435 119.486 1.949 RESID 24 (L): HA 4.623 4.623 4.789 -0.166 RESID 24 (L): C 176.537 176.537 175.505 1.032 RESID 24 (L): CA 54.590 54.590 53.308 1.282 RESID 24 (L): CB 43.117 43.117 42.998 0.119 RESID 24 (L): H 7.059 7.059 7.298 -0.239 RESID 25 (T): N 116.104 116.104 112.667 3.437 RESID 25 (T): HA 4.605 4.605 4.554 0.051 RESID 25 (T): C 175.526 175.526 175.959 -0.433 RESID 25 (T): CA 59.878 59.878 59.524 0.354 RESID 25 (T): CB 71.752 71.752 71.148 0.604 RESID 25 (T): H 9.432 9.432 7.858 1.574 RESID 26 (A): N 122.234 122.234 121.680 0.554 RESID 26 (A): HA 3.809 3.809 4.133 -0.324 RESID 26 (A): CA 55.593 55.593 54.576 1.017 RESID 26 (A): CB 18.654 18.654 18.409 0.245 RESID 26 (A): H 9.142 9.142 8.617 0.525 RESID 27 (S): HA 4.448 4.448 4.413 0.035 RESID 27 (S): C 174.637 174.637 174.253 0.384 RESID 27 (S): CA 58.348 58.348 59.167 -0.820 RESID 27 (S): CB 63.704 63.704 63.061 0.643 RESID 28 (S): N 122.032 122.032 117.523 4.509 RESID 28 (S): HA 4.269 4.269 4.465 -0.196 RESID 28 (S): C 172.904 172.904 173.441 -0.537 RESID 28 (S): CA 60.846 60.846 57.476 3.370 RESID 28 (S): CB 63.063 63.063 63.802 -0.739 RESID 28 (S): H 8.157 8.157 7.448 0.709 RESID 29 (V): N 127.079 127.079 126.717 0.362 RESID 29 (V): HA 4.342 4.342 4.314 0.028 RESID 29 (V): C 176.612 176.612 175.670 0.942 RESID 29 (V): CA 62.448 62.448 62.816 -0.368 RESID 29 (V): CB 32.225 32.225 32.596 -0.372 RESID 29 (V): H 8.505 8.505 8.597 -0.092 RESID 30 (L): N 126.014 126.014 124.578 1.436 RESID 30 (L): HA 4.795 4.795 4.619 0.176 RESID 30 (L): C 176.569 176.569 177.500 -0.931 RESID 30 (L): CA 54.532 54.532 55.211 -0.679 RESID 30 (L): CB 41.004 41.004 43.022 -2.018 RESID 30 (L): H 7.954 7.954 8.345 -0.391 RESID 31 (L): N 122.601 122.601 119.870 2.731 RESID 31 (L): HA 4.086 4.086 3.844 0.242 RESID 31 (L): C 177.683 177.683 178.661 -0.978 RESID 31 (L): CA 57.374 57.374 56.635 0.739 RESID 31 (L): CB 41.819 41.819 41.227 0.592 RESID 31 (L): H 7.777 7.777 7.565 0.212 RESID 32 (G): N 114.941 114.941 113.396 1.545 RESID 32 (G): C 173.612 173.612 174.348 -0.736 RESID 32 (G): CA 45.558 45.558 46.136 -0.578 RESID 32 (G): H 9.121 9.121 8.562 0.559 RESID 33 (N): N 117.901 117.901 118.575 -0.674 RESID 33 (N): HA 4.930 4.930 4.728 0.202 RESID 33 (N): C 174.458 174.458 175.910 -1.452 RESID 33 (N): CA 53.819 53.819 54.243 -0.424 RESID 33 (N): CB 41.547 41.547 39.283 2.264 RESID 33 (N): H 7.789 7.789 8.038 -0.249 RESID 34 (I): N 120.163 120.163 122.939 -2.776 RESID 34 (I): HA 4.537 4.537 4.316 0.221 RESID 34 (I): CA 58.001 58.001 58.190 -0.189 RESID 34 (I): CB 38.093 38.093 36.644 1.449 RESID 34 (I): H 7.703 7.703 7.899 -0.196 RESID 35 (P): HA 4.173 4.173 4.411 -0.238 RESID 35 (P): C 177.969 177.969 176.629 1.340 RESID 35 (P): CA 65.276 65.276 64.340 0.936 RESID 35 (P): CB 31.934 31.934 31.914 0.020 RESID 36 (E): N 116.701 116.701 116.632 0.069 RESID 36 (E): HA 3.972 3.972 4.378 -0.406 RESID 36 (E): C 176.612 176.612 176.066 0.546 RESID 36 (E): CA 59.347 59.347 55.918 3.429 RESID 36 (E): CB 29.832 29.832 29.678 0.154 RESID 36 (E): H 9.581 9.581 8.556 1.025 RESID 37 (L): N 121.189 121.189 124.075 -2.886 RESID 37 (L): HA 4.312 4.312 4.465 -0.153 RESID 37 (L): C 173.353 173.353 175.369 -2.016 RESID 37 (L): CA 53.278 53.278 54.425 -1.147 RESID 37 (L): CB 40.999 40.999 40.111 0.888 RESID 37 (L): H 7.560 7.560 7.407 0.153 RESID 38 (D): N 126.468 126.468 123.512 2.956 RESID 38 (D): HA 4.715 4.715 4.780 -0.065 RESID 38 (D): C 175.828 175.828 176.941 -1.113 RESID 38 (D): CA 51.920 51.920 53.352 -1.432 RESID 38 (D): CB 41.556 41.556 44.273 -2.717 RESID 38 (D): H 7.527 7.527 7.687 -0.160 RESID 39 (S): N 113.128 113.128 115.559 -2.431 RESID 39 (S): HA 4.019 4.019 4.210 -0.192 RESID 39 (S): C 175.854 175.854 176.823 -0.969 RESID 39 (S): CA 61.276 61.276 61.647 -0.371 RESID 39 (S): CB 65.520 65.520 62.936 2.584 RESID 39 (S): H 8.623 8.623 8.515 0.108 RESID 40 (M): N 121.706 121.706 119.224 2.482 RESID 40 (M): HA 4.303 4.303 4.362 -0.059 RESID 40 (M): C 177.755 177.755 177.919 -0.164 RESID 40 (M): CA 57.714 57.714 56.129 1.585 RESID 40 (M): CB 32.386 32.386 31.247 1.139 RESID 40 (M): H 7.802 7.802 8.542 -0.740 RESID 41 (A): N 124.277 124.277 121.877 2.400 RESID 41 (A): HA 4.171 4.171 4.186 -0.015 RESID 41 (A): C 179.893 179.893 179.624 0.269 RESID 41 (A): CA 55.101 55.101 55.023 0.078 RESID 41 (A): CB 19.656 19.656 17.812 1.844 RESID 41 (A): H 8.295 8.295 8.278 0.017 RESID 42 (V): N 118.186 118.186 116.459 1.727 RESID 42 (V): HA 2.993 2.993 3.527 -0.534 RESID 42 (V): C 177.327 177.327 177.282 0.045 RESID 42 (V): CA 67.312 67.312 65.429 1.883 RESID 42 (V): CB 31.192 31.192 31.090 0.102 RESID 42 (V): H 8.019 8.019 7.668 0.351 RESID 43 (V): N 118.361 118.361 121.142 -2.781 RESID 43 (V): HA 3.564 3.564 3.453 0.111 RESID 43 (V): C 178.520 178.520 177.995 0.525 RESID 43 (V): CA 66.557 66.557 66.630 -0.073 RESID 43 (V): CB 31.500 31.500 30.967 0.533 RESID 43 (V): H 6.942 6.942 7.269 -0.327 RESID 44 (N): N 119.476 119.476 118.514 0.962 RESID 44 (N): HA 4.562 4.562 4.493 0.069 RESID 44 (N): C 178.760 178.760 178.164 0.596 RESID 44 (N): CA 55.836 55.836 56.340 -0.504 RESID 44 (N): CB 37.807 37.807 38.313 -0.506 RESID 44 (N): H 7.789 7.789 8.145 -0.356 RESID 45 (V): N 124.029 124.029 116.174 7.855 RESID 45 (V): HA 3.618 3.618 4.041 -0.423 RESID 45 (V): C 177.100 177.100 177.842 -0.742 RESID 45 (V): CA 67.366 67.366 65.606 1.760 RESID 45 (V): CB 31.460 31.460 31.694 -0.234 RESID 45 (V): H 9.055 9.055 7.643 1.412 RESID 46 (I): N 121.006 121.006 122.772 -1.766 RESID 46 (I): HA 3.788 3.788 3.802 -0.014 RESID 46 (I): C 177.871 177.871 177.861 0.010 RESID 46 (I): CA 65.262 65.262 65.944 -0.682 RESID 46 (I): CB 36.167 36.167 37.597 -1.430 RESID 46 (I): H 8.509 8.509 7.778 0.731 RESID 47 (T): N 116.096 116.096 115.817 0.279 RESID 47 (T): HA 4.391 4.391 3.867 0.524 RESID 47 (T): C 176.365 176.365 176.244 0.121 RESID 47 (T): CA 66.256 66.256 66.856 -0.600 RESID 47 (T): CB 69.098 69.098 68.578 0.520 RESID 47 (T): H 8.512 8.512 7.863 0.649 RESID 48 (A): N 123.948 123.948 124.565 -0.617 RESID 48 (A): HA 4.303 4.303 4.119 0.184 RESID 48 (A): C 181.452 181.452 179.661 1.791 RESID 48 (A): CA 55.183 55.183 55.375 -0.192 RESID 48 (A): CB 19.422 19.422 18.280 1.142 RESID 48 (A): H 7.802 7.802 7.902 -0.100 RESID 49 (L): N 121.199 121.199 119.332 1.867 RESID 49 (L): HA 4.223 4.223 4.312 -0.089 RESID 49 (L): C 178.192 178.192 179.661 -1.469 RESID 49 (L): CA 58.561 58.561 58.593 -0.032 RESID 49 (L): CB 42.451 42.451 41.082 1.369 RESID 49 (L): H 8.802 8.802 8.217 0.585 RESID 50 (E): N 119.782 119.782 118.155 1.627 RESID 50 (E): HA 3.490 3.490 3.968 -0.478 RESID 50 (E): C 180.303 180.303 179.580 0.723 RESID 50 (E): CA 59.851 59.851 59.182 0.669 RESID 50 (E): CB 31.108 31.108 28.893 2.215 RESID 50 (E): H 8.762 8.762 8.028 0.734 RESID 51 (E): N 116.902 116.902 118.293 -1.391 RESID 51 (E): HA 4.052 4.052 4.128 -0.076 RESID 51 (E): C 178.334 178.334 179.000 -0.666 RESID 51 (E): CA 58.618 58.618 58.644 -0.026 RESID 51 (E): CB 30.082 30.082 29.286 0.796 RESID 51 (E): H 7.953 7.953 7.771 0.182 RESID 52 (Y): N 119.999 119.999 117.344 2.655 RESID 52 (Y): HA 3.882 3.882 4.313 -0.431 RESID 52 (Y): C 177.384 177.384 177.913 -0.529 RESID 52 (Y): CA 61.600 61.600 61.185 0.415 RESID 52 (Y): CB 39.645 39.645 38.652 0.993 RESID 52 (Y): H 8.078 8.078 8.029 0.049 RESID 53 (F): N 113.650 113.650 115.550 -1.900 RESID 53 (F): HA 4.186 4.186 4.525 -0.339 RESID 53 (F): C 174.485 174.485 175.464 -0.979 RESID 53 (F): CA 59.244 59.244 59.299 -0.055 RESID 53 (F): CB 40.040 40.040 39.635 0.405 RESID 53 (F): H 8.244 8.244 8.205 0.039 RESID 54 (D): N 119.712 119.712 118.343 1.369 RESID 54 (D): HA 4.380 4.380 4.592 -0.212 RESID 54 (D): C 174.118 174.118 175.443 -1.325 RESID 54 (D): CA 54.863 54.863 55.719 -0.856 RESID 54 (D): CB 39.156 39.156 38.955 0.201 RESID 54 (D): H 7.596 7.596 8.229 -0.633 RESID 55 (F): N 113.804 113.804 117.023 -3.219 RESID 55 (F): HA 5.075 5.075 4.995 0.080 RESID 55 (F): C 174.384 174.384 173.517 0.867 RESID 55 (F): CA 54.436 54.436 56.167 -1.731 RESID 55 (F): CB 40.630 40.630 40.357 0.273 RESID 55 (F): H 7.725 7.725 7.949 -0.224 RESID 56 (S): N 114.319 114.319 115.286 -0.967 RESID 56 (S): HA 5.149 5.149 4.796 0.353 RESID 56 (S): C 174.100 174.100 173.019 1.081 RESID 56 (S): CA 56.800 56.800 56.438 0.362 RESID 56 (S): CB 65.011 65.011 63.672 1.339 RESID 56 (S): H 8.727 8.727 8.300 0.427 RESID 57 (V): N 128.316 128.316 128.482 -0.166 RESID 57 (V): HA 4.244 4.244 3.898 0.346 RESID 57 (V): C 175.637 175.637 175.327 0.310 RESID 57 (V): CA 61.754 61.754 63.316 -1.562 RESID 57 (V): CB 32.873 32.873 31.946 0.927 RESID 57 (V): H 10.222 10.222 8.015 2.207 RESID 58 (D): N 130.058 130.058 126.677 3.381 RESID 58 (D): HA 4.846 4.846 4.530 0.316 RESID 58 (D): C 177.205 177.205 176.842 0.363 RESID 58 (D): CA 53.476 53.476 54.477 -1.001 RESID 58 (D): CB 42.665 42.665 43.313 -0.648 RESID 58 (D): H 9.396 9.396 8.201 1.195 RESID 59 (D): N 122.564 122.564 125.150 -2.586 RESID 59 (D): HA 4.280 4.280 4.337 -0.057 RESID 59 (D): C 177.291 177.291 177.531 -0.240 RESID 59 (D): CA 57.460 57.460 57.279 0.181 RESID 59 (D): CB 40.730 40.730 41.130 -0.400 RESID 59 (D): H 8.696 8.696 8.797 -0.101 RESID 60 (D): N 115.817 115.817 117.881 -2.064 RESID 60 (D): HA 4.559 4.559 4.539 0.020 RESID 60 (D): C 176.939 176.939 177.481 -0.542 RESID 60 (D): CA 54.861 54.861 56.067 -1.206 RESID 60 (D): CB 40.415 40.415 41.236 -0.821 RESID 60 (D): H 8.460 8.460 8.049 0.411 RESID 61 (E): N 118.478 118.478 117.063 1.415 RESID 61 (E): HA 4.301 4.301 4.484 -0.183 RESID 61 (E): C 175.841 175.841 177.243 -1.402 RESID 61 (E): CA 57.304 57.304 56.730 0.574 RESID 61 (E): CB 31.491 31.491 30.743 0.748 RESID 61 (E): H 7.903 7.903 7.702 0.201 RESID 62 (I): N 117.759 117.759 122.276 -4.517 RESID 62 (I): HA 4.165 4.165 3.970 0.195 RESID 62 (I): C 174.069 174.069 175.120 -1.051 RESID 62 (I): CA 59.494 59.494 62.605 -3.111 RESID 62 (I): CB 39.135 39.135 37.317 1.818 RESID 62 (I): H 7.396 7.396 7.524 -0.128 RESID 63 (S): N 119.980 119.980 121.276 -1.296 RESID 63 (S): HA 4.789 4.789 4.711 0.078 RESID 63 (S): CA 56.772 56.772 56.737 0.035 RESID 63 (S): CB 66.916 66.916 66.075 0.841 RESID 63 (S): H 8.384 8.384 8.117 0.267 RESID 64 (A): HA 4.027 4.027 4.246 -0.219 RESID 64 (A): C 180.211 180.211 179.111 1.100 RESID 64 (A): CA 55.501 55.501 54.881 0.620 RESID 64 (A): CB 18.010 18.010 18.798 -0.788 RESID 65 (Q): N 116.123 116.123 114.128 1.995 RESID 65 (Q): HA 4.065 4.065 4.288 -0.223 RESID 65 (Q): C 178.564 178.564 177.279 1.285 RESID 65 (Q): CA 58.739 58.739 57.501 1.238 RESID 65 (Q): CB 28.443 28.443 28.327 0.116 RESID 65 (Q): H 7.990 7.990 7.749 0.241 RESID 66 (T): N 119.153 119.153 114.869 4.284 RESID 66 (T): HA 3.631 3.631 3.605 0.026 RESID 66 (T): C 174.748 174.748 174.912 -0.164 RESID 66 (T): CA 66.591 66.591 64.611 1.980 RESID 66 (T): CB 68.702 68.702 68.902 -0.200 RESID 66 (T): H 7.738 7.738 7.299 0.439 RESID 67 (F): N 115.088 115.088 118.105 -3.017 RESID 67 (F): HA 4.237 4.237 4.711 -0.474 RESID 67 (F): C 173.600 173.600 176.302 -2.702 RESID 67 (F): CA 57.522 57.522 56.826 0.696 RESID 67 (F): CB 39.706 39.706 38.398 1.308 RESID 67 (F): H 7.180 7.180 7.435 -0.255 RESID 68 (E): N 122.222 122.222 120.533 1.689 RESID 68 (E): HA 4.167 4.167 4.089 0.078 RESID 68 (E): C 178.581 178.581 176.350 2.231 RESID 68 (E): CA 60.726 60.726 59.552 1.174 RESID 68 (E): CB 30.748 30.748 29.636 1.112 RESID 68 (E): H 7.421 7.421 7.882 -0.461 RESID 69 (T): N 106.383 106.383 107.388 -1.005 RESID 69 (T): HA 5.477 5.477 4.945 0.532 RESID 69 (T): C 174.775 174.775 174.694 0.081 RESID 69 (T): CA 58.798 58.798 58.889 -0.091 RESID 69 (T): CB 74.841 74.841 72.985 1.856 RESID 69 (T): H 8.534 8.534 7.181 1.353 RESID 70 (L): N 120.326 120.326 122.863 -2.537 RESID 70 (L): HA 4.143 4.143 3.976 0.167 RESID 70 (L): C 178.174 178.174 178.197 -0.023 RESID 70 (L): CA 58.266 58.266 57.777 0.489 RESID 70 (L): CB 40.870 40.870 41.888 -1.018 RESID 70 (L): H 7.991 7.991 8.609 -0.618 RESID 71 (G): N 106.588 106.588 105.336 1.252 RESID 71 (G): C 175.300 175.300 175.895 -0.595 RESID 71 (G): CA 47.337 47.337 47.558 -0.221 RESID 71 (G): H 9.019 9.019 8.223 0.796 RESID 72 (S): N 120.200 120.200 118.336 1.864 RESID 72 (S): HA 4.090 4.090 4.266 -0.176 RESID 72 (S): C 177.631 177.631 176.522 1.109 RESID 72 (S): CA 62.329 62.329 61.991 0.338 RESID 72 (S): H 8.709 8.709 7.422 1.287 RESID 73 (L): N 129.169 129.169 121.005 8.164 RESID 73 (L): HA 4.240 4.240 3.811 0.429 RESID 73 (L): C 176.439 176.439 178.815 -2.376 RESID 73 (L): CA 57.802 57.802 56.938 0.864 RESID 73 (L): CB 41.859 41.859 40.122 1.737 RESID 73 (L): H 7.800 7.800 7.325 0.475 RESID 74 (A): N 121.721 121.721 122.737 -1.016 RESID 74 (A): HA 3.989 3.989 3.965 0.024 RESID 74 (A): C 180.456 180.456 179.914 0.542 RESID 74 (A): CA 55.702 55.702 55.309 0.393 RESID 74 (A): CB 17.716 17.716 18.375 -0.659 RESID 74 (A): H 8.612 8.612 8.014 0.598 RESID 75 (L): N 122.095 122.095 118.636 3.459 RESID 75 (L): HA 4.057 4.057 4.083 -0.026 RESID 75 (L): C 178.805 178.805 179.514 -0.709 RESID 75 (L): CA 57.769 57.769 57.728 0.041 RESID 75 (L): CB 41.822 41.822 40.537 1.285 RESID 75 (L): H 8.777 8.777 8.172 0.605 RESID 76 (F): N 122.741 122.741 118.470 4.271 RESID 76 (F): HA 4.262 4.262 4.006 0.256 RESID 76 (F): C 176.878 176.878 178.379 -1.501 RESID 76 (F): CA 61.232 61.232 62.188 -0.956 RESID 76 (F): CB 38.549 38.549 38.321 0.228 RESID 76 (F): H 7.889 7.889 8.051 -0.162 RESID 77 (V): N 119.641 119.641 115.692 3.949 RESID 77 (V): HA 2.778 2.778 3.588 -0.810 RESID 77 (V): C 176.414 176.414 177.863 -1.449 RESID 77 (V): CA 66.968 66.968 66.172 0.796 RESID 77 (V): CB 31.186 31.186 31.155 0.031 RESID 77 (V): H 7.599 7.599 8.377 -0.778 RESID 78 (E): N 118.850 118.850 121.505 -2.655 RESID 78 (E): HA 3.773 3.773 4.240 -0.467 RESID 78 (E): C 179.007 179.007 179.211 -0.204 RESID 78 (E): CA 59.540 59.540 59.492 0.049 RESID 78 (E): CB 29.778 29.778 29.086 0.692 RESID 78 (E): H 7.740 7.740 8.232 -0.492 RESID 79 (H): N 120.328 120.328 117.213 3.115 RESID 79 (H): HA 4.201 4.201 4.313 -0.112 RESID 79 (H): C 178.242 178.242 177.217 1.025 RESID 79 (H): CA 59.238 59.238 58.212 1.026 RESID 79 (H): CB 29.938 29.938 30.122 -0.184 RESID 79 (H): H 8.354 8.354 7.844 0.510 RESID 80 (K): N 121.044 121.044 118.938 2.106 RESID 80 (K): HA 3.567 3.567 4.223 -0.656 RESID 80 (K): C 179.199 179.199 178.753 0.446 RESID 80 (K): CA 56.987 56.987 58.589 -1.602 RESID 80 (K): CB 30.176 30.176 32.217 -2.041 RESID 80 (K): H 7.908 7.908 7.942 -0.035 RESID 81 (L): N 118.698 118.698 117.305 1.393 RESID 81 (L): HA 4.158 4.158 4.292 -0.134 RESID 81 (L): C 178.593 178.593 178.077 0.516 RESID 81 (L): CA 56.396 56.396 56.436 -0.040 RESID 81 (L): CB 42.309 42.309 40.857 1.452 RESID 81 (L): H 7.784 7.784 7.896 -0.112 RESID 82 (S): N 114.826 114.826 111.650 3.176 RESID 82 (S): HA 4.358 4.358 4.546 -0.188 RESID 82 (S): C 174.810 174.810 174.411 0.399 RESID 82 (S): CA 59.567 59.567 57.727 1.840 RESID 82 (S): CB 63.859 63.859 63.677 0.182 RESID 82 (S): H 7.738 7.738 7.691 0.047 N HA C CA CB H RESID 3 (H): -4.213 0.501 -1.754 -1.502 0.671 -0.060 RESID 4 (L): 2.683 -0.412 -0.634 1.646 1.283 -0.740 RESID 5 (E): -1.619 -0.029 -0.228 0.261 -0.476 0.732 RESID 6 (A): 0.329 -0.035 0.379 0.527 0.436 0.509 RESID 7 (V): -2.663 -0.228 -0.746 -0.355 -0.188 0.286 RESID 8 (R): 2.495 -0.397 -0.543 1.347 1.295 0.486 RESID 9 (N): -0.915 -0.226 0.603 0.147 -0.613 0.245 RESID 10 (I): 3.373 0.270 0.103 0.060 0.762 0.362 RESID 11 (L): -0.354 -0.205 -0.384 0.697 0.640 0.361 RESID 12 (G): -1.845 ----- 0.068 0.895 ----- 0.127 RESID 13 (D): 0.753 0.007 1.025 0.640 -0.120 0.319 RESID 14 (V): 1.444 -0.083 -0.033 0.282 0.128 0.592 RESID 15 (L): -0.664 -0.063 -1.284 -0.499 -0.195 -0.004 RESID 16 (N): 0.861 -0.045 0.298 0.080 -0.776 -0.403 RESID 17 (L): -3.654 -0.104 0.132 -0.302 1.988 -0.052 RESID 18 (G): 2.242 ----- ----- -0.423 ----- 0.889 RESID 19 (E): ----- -0.113 -0.531 0.841 -0.655 ----- RESID 20 (R): -1.400 -0.005 0.974 -0.226 -0.257 0.194 RESID 21 (K): 3.575 -0.318 -1.181 0.332 0.499 -0.511 RESID 22 (H): -1.853 -0.110 0.188 -0.805 -0.360 -0.620 RESID 23 (T): -4.957 0.123 -0.598 -1.233 0.170 -0.154 RESID 24 (L): 1.949 -0.166 1.032 1.282 0.119 -0.239 RESID 25 (T): 3.437 0.051 -0.433 0.354 0.604 1.574 RESID 26 (A): 0.554 -0.324 ----- 1.017 0.245 0.525 RESID 27 (S): ----- 0.035 0.384 -0.820 0.643 ----- RESID 28 (S): 4.509 -0.196 -0.537 3.370 -0.739 0.709 RESID 29 (V): 0.362 0.028 0.942 -0.368 -0.372 -0.092 RESID 30 (L): 1.436 0.176 -0.931 -0.679 -2.018 -0.391 RESID 31 (L): 2.731 0.242 -0.978 0.739 0.592 0.212 RESID 32 (G): 1.545 ----- -0.736 -0.578 ----- 0.559 RESID 33 (N): -0.674 0.202 -1.452 -0.424 2.264 -0.249 RESID 34 (I): -2.776 0.221 ----- -0.189 1.449 -0.196 RESID 35 (P): ----- -0.238 1.340 0.936 0.020 ----- RESID 36 (E): 0.069 -0.406 0.546 3.429 0.154 1.025 RESID 37 (L): -2.886 -0.153 -2.016 -1.147 0.888 0.153 RESID 38 (D): 2.956 -0.065 -1.113 -1.432 -2.717 -0.160 RESID 39 (S): -2.431 -0.192 -0.969 -0.371 2.584 0.108 RESID 40 (M): 2.482 -0.059 -0.164 1.585 1.139 -0.740 RESID 41 (A): 2.400 -0.015 0.269 0.078 1.844 0.017 RESID 42 (V): 1.727 -0.534 0.045 1.883 0.102 0.351 RESID 43 (V): -2.781 0.111 0.525 -0.073 0.533 -0.327 RESID 44 (N): 0.962 0.069 0.596 -0.504 -0.506 -0.356 RESID 45 (V): 7.855 -0.423 -0.742 1.760 -0.234 1.412 RESID 46 (I): -1.766 -0.014 0.010 -0.682 -1.430 0.731 RESID 47 (T): 0.279 0.524 0.121 -0.600 0.520 0.649 RESID 48 (A): -0.617 0.184 1.791 -0.192 1.142 -0.100 RESID 49 (L): 1.867 -0.089 -1.469 -0.032 1.369 0.585 RESID 50 (E): 1.627 -0.478 0.723 0.669 2.215 0.734 RESID 51 (E): -1.391 -0.076 -0.666 -0.026 0.796 0.182 RESID 52 (Y): 2.655 -0.431 -0.529 0.415 0.993 0.049 RESID 53 (F): -1.900 -0.339 -0.979 -0.055 0.405 0.039 RESID 54 (D): 1.369 -0.212 -1.325 -0.856 0.201 -0.633 RESID 55 (F): -3.219 0.080 0.867 -1.731 0.273 -0.224 RESID 56 (S): -0.967 0.353 1.081 0.362 1.339 0.427 RESID 57 (V): -0.166 0.346 0.310 -1.562 0.927 2.207 RESID 58 (D): 3.381 0.316 0.363 -1.001 -0.648 1.195 RESID 59 (D): -2.586 -0.057 -0.240 0.181 -0.400 -0.101 RESID 60 (D): -2.064 0.020 -0.542 -1.206 -0.821 0.411 RESID 61 (E): 1.415 -0.183 -1.402 0.574 0.748 0.201 RESID 62 (I): -4.517 0.195 -1.051 -3.111 1.818 -0.128 RESID 63 (S): -1.296 0.078 ----- 0.035 0.841 0.267 RESID 64 (A): ----- -0.219 1.100 0.620 -0.788 ----- RESID 65 (Q): 1.995 -0.223 1.285 1.238 0.116 0.241 RESID 66 (T): 4.284 0.026 -0.164 1.980 -0.200 0.439 RESID 67 (F): -3.017 -0.474 -2.702 0.696 1.308 -0.255 RESID 68 (E): 1.689 0.078 2.231 1.174 1.112 -0.461 RESID 69 (T): -1.005 0.532 0.081 -0.091 1.856 1.353 RESID 70 (L): -2.537 0.167 -0.023 0.489 -1.018 -0.618 RESID 71 (G): 1.252 ----- -0.595 -0.221 ----- 0.796 RESID 72 (S): 1.864 -0.176 1.109 0.338 ----- 1.287 RESID 73 (L): 8.164 0.429 -2.376 0.864 1.737 0.475 RESID 74 (A): -1.016 0.024 0.542 0.393 -0.659 0.598 RESID 75 (L): 3.459 -0.026 -0.709 0.041 1.285 0.605 RESID 76 (F): 4.271 0.256 -1.501 -0.956 0.228 -0.162 RESID 77 (V): 3.949 -0.810 -1.449 0.796 0.031 -0.778 RESID 78 (E): -2.655 -0.467 -0.204 0.049 0.692 -0.492 RESID 79 (H): 3.115 -0.112 1.025 1.026 -0.184 0.510 RESID 80 (K): 2.106 -0.656 0.446 -1.602 -2.041 -0.035 RESID 81 (L): 1.393 -0.134 0.516 -0.040 1.452 -0.112 RESID 82 (S): 3.176 -0.188 0.399 1.840 0.182 0.047 DATA CS_STAT_INFO N RMS: 2.703 ppm Count: 77 Average Difference: -0.526 +/- 2.669 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 85 Average Difference: 0.037 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.966 ppm Count: 77 Average Difference: 0.166 +/- 0.958 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 81 Average Difference: -0.163 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 1.062 ppm Count: 76 Average Difference: -0.337 +/- 1.014 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 77 Average Difference: -0.205 +/- 0.578 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.730 121.730 122.590 -0.860 RESID 2 (Q): HA 3.962 3.962 4.271 -0.309 RESID 2 (Q): C 177.291 177.291 177.442 -0.151 RESID 2 (Q): CA 58.391 58.391 57.110 1.281 RESID 2 (Q): CB 28.710 28.710 29.075 -0.365 RESID 2 (Q): H 8.511 8.511 9.109 -0.598 RESID 3 (H): N 116.878 116.878 120.498 -3.620 RESID 3 (H): HA 5.103 5.103 4.595 0.508 RESID 3 (H): C 175.501 175.501 177.436 -1.935 RESID 3 (H): CA 56.347 56.347 58.458 -2.111 RESID 3 (H): CB 30.627 30.627 29.966 0.661 RESID 3 (H): H 8.216 8.216 8.633 -0.417 RESID 4 (L): N 121.540 121.540 118.714 2.826 RESID 4 (L): HA 3.693 3.693 4.166 -0.473 RESID 4 (L): C 177.649 177.649 178.164 -0.515 RESID 4 (L): CA 59.703 59.703 57.780 1.923 RESID 4 (L): CB 42.335 42.335 40.999 1.335 RESID 4 (L): H 7.447 7.447 8.165 -0.718 RESID 5 (E): N 118.441 118.441 120.707 -2.266 RESID 5 (E): HA 3.891 3.891 3.887 0.004 RESID 5 (E): C 178.162 178.162 178.335 -0.173 RESID 5 (E): CA 59.622 59.622 59.595 0.027 RESID 5 (E): CB 29.077 29.077 29.545 -0.468 RESID 5 (E): H 8.561 8.561 7.788 0.773 RESID 6 (A): N 122.005 122.005 121.385 0.620 RESID 6 (A): HA 4.132 4.132 4.230 -0.098 RESID 6 (A): C 180.421 180.421 180.113 0.308 RESID 6 (A): CA 55.279 55.279 54.595 0.684 RESID 6 (A): CB 18.766 18.766 18.340 0.426 RESID 6 (A): H 8.205 8.205 7.779 0.426 RESID 7 (V): N 116.985 116.985 120.244 -3.259 RESID 7 (V): HA 3.509 3.509 3.546 -0.037 RESID 7 (V): C 177.034 177.034 177.499 -0.465 RESID 7 (V): CA 67.363 67.363 67.105 0.258 RESID 7 (V): CB 31.439 31.439 31.680 -0.241 RESID 7 (V): H 8.392 8.392 8.082 0.310 RESID 8 (R): N 121.674 121.674 118.666 3.008 RESID 8 (R): HA 3.664 3.664 4.021 -0.357 RESID 8 (R): C 177.810 177.810 178.414 -0.604 RESID 8 (R): CA 60.525 60.525 59.239 1.286 RESID 8 (R): CB 30.666 30.666 29.478 1.188 RESID 8 (R): H 8.784 8.784 8.290 0.494 RESID 9 (N): N 118.102 118.102 118.705 -0.603 RESID 9 (N): HA 4.284 4.284 4.545 -0.261 RESID 9 (N): C 177.890 177.890 177.767 0.123 RESID 9 (N): CA 56.254 56.254 56.033 0.221 RESID 9 (N): CB 37.588 37.588 38.239 -0.651 RESID 9 (N): H 8.144 8.144 7.950 0.194 RESID 10 (I): N 123.614 123.614 120.967 2.647 RESID 10 (I): HA 3.792 3.792 3.491 0.301 RESID 10 (I): C 177.810 177.810 177.540 0.270 RESID 10 (I): CA 65.258 65.258 65.132 0.126 RESID 10 (I): CB 38.734 38.734 37.945 0.789 RESID 10 (I): H 8.137 8.137 7.753 0.384 RESID 11 (L): N 119.797 119.797 119.345 0.452 RESID 11 (L): HA 3.786 3.786 3.948 -0.162 RESID 11 (L): C 179.039 179.039 179.459 -0.420 RESID 11 (L): CA 58.710 58.710 57.999 0.711 RESID 11 (L): CB 42.076 42.076 41.416 0.660 RESID 11 (L): H 8.637 8.637 8.211 0.426 RESID 12 (G): N 103.682 103.682 105.809 -2.127 RESID 12 (G): C 175.242 175.242 175.407 -0.165 RESID 12 (G): CA 47.718 47.718 46.803 0.915 RESID 12 (G): H 8.513 8.513 8.273 0.240 RESID 13 (D): N 122.235 122.235 121.427 0.808 RESID 13 (D): HA 4.585 4.585 4.630 -0.045 RESID 13 (D): C 179.013 179.013 177.870 1.143 RESID 13 (D): CA 56.916 56.916 56.304 0.612 RESID 13 (D): CB 41.046 41.046 41.278 -0.232 RESID 13 (D): H 7.968 7.968 7.758 0.210 RESID 14 (V): N 120.841 120.841 120.175 0.666 RESID 14 (V): HA 3.677 3.677 3.965 -0.288 RESID 14 (V): C 177.797 177.797 177.476 0.321 RESID 14 (V): CA 66.004 66.004 65.065 0.939 RESID 14 (V): CB 32.232 32.232 32.386 -0.154 RESID 14 (V): H 8.765 8.765 7.972 0.793 RESID 15 (L): N 114.630 114.630 116.800 -2.170 RESID 15 (L): HA 4.281 4.281 4.314 -0.033 RESID 15 (L): C 175.483 175.483 176.394 -0.911 RESID 15 (L): CA 54.170 54.170 54.714 -0.544 RESID 15 (L): CB 40.694 40.694 40.627 0.068 RESID 15 (L): H 7.942 7.942 7.971 -0.029 RESID 16 (N): N 116.887 116.887 115.798 1.089 RESID 16 (N): HA 4.534 4.534 4.406 0.128 RESID 16 (N): C 175.668 175.668 175.163 0.505 RESID 16 (N): CA 53.920 53.920 54.007 -0.087 RESID 16 (N): CB 36.858 36.858 37.351 -0.493 RESID 16 (N): H 7.561 7.561 7.646 -0.085 RESID 17 (L): N 114.676 114.676 118.857 -4.181 RESID 17 (L): HA 4.070 4.070 4.249 -0.179 RESID 17 (L): C 178.415 178.415 177.954 0.461 RESID 17 (L): CA 55.744 55.744 55.884 -0.140 RESID 17 (L): CB 43.276 43.276 42.288 0.988 RESID 17 (L): H 8.233 8.233 8.029 0.204 RESID 18 (G): N 109.665 109.665 107.934 1.731 RESID 18 (G): CA 46.305 46.305 46.782 -0.478 RESID 18 (G): H 8.678 8.678 7.953 0.725 RESID 19 (E): HA 4.128 4.128 4.257 -0.129 RESID 19 (E): C 178.328 178.328 178.396 -0.068 RESID 19 (E): CA 58.264 58.264 56.885 1.379 RESID 19 (E): CB 29.080 29.080 29.946 -0.866 RESID 20 (R): N 118.936 118.936 121.074 -2.138 RESID 20 (R): HA 4.175 4.175 4.177 -0.002 RESID 20 (R): C 178.912 178.912 177.986 0.926 RESID 20 (R): CA 58.237 58.237 58.608 -0.371 RESID 20 (R): CB 30.056 30.056 30.198 -0.142 RESID 20 (R): H 7.979 7.979 7.956 0.023 RESID 21 (K): N 119.087 119.087 115.897 3.190 RESID 21 (K): HA 3.748 3.748 4.154 -0.406 RESID 21 (K): C 176.559 176.559 178.401 -1.842 RESID 21 (K): CA 59.098 59.098 58.610 0.488 RESID 21 (K): CB 31.981 31.981 31.499 0.482 RESID 21 (K): H 7.719 7.719 8.243 -0.524 RESID 22 (H): N 115.571 115.571 119.050 -3.479 RESID 22 (H): HA 4.428 4.428 4.531 -0.103 RESID 22 (H): C 176.288 176.288 175.582 0.706 RESID 22 (H): CA 57.784 57.784 58.599 -0.815 RESID 22 (H): CB 30.470 30.470 30.496 -0.026 RESID 22 (H): H 7.124 7.124 7.944 -0.820 RESID 23 (T): N 107.890 107.890 113.266 -5.376 RESID 23 (T): HA 4.355 4.355 4.247 0.108 RESID 23 (T): C 174.650 174.650 174.634 0.016 RESID 23 (T): CA 61.627 61.627 61.441 0.185 RESID 23 (T): CB 69.475 69.475 68.582 0.893 RESID 23 (T): H 7.441 7.441 7.513 -0.072 RESID 24 (L): N 121.435 121.435 120.069 1.366 RESID 24 (L): HA 4.623 4.623 4.919 -0.296 RESID 24 (L): C 176.537 176.537 175.197 1.340 RESID 24 (L): CA 54.590 54.590 53.373 1.217 RESID 24 (L): CB 43.117 43.117 42.843 0.274 RESID 24 (L): H 7.059 7.059 7.339 -0.280 RESID 25 (T): N 116.104 116.104 113.126 2.978 RESID 25 (T): HA 4.605 4.605 4.644 -0.039 RESID 25 (T): C 175.526 175.526 175.741 -0.215 RESID 25 (T): CA 59.878 59.878 60.188 -0.310 RESID 25 (T): CB 71.752 71.752 70.557 1.195 RESID 25 (T): H 9.432 9.432 8.017 1.415 RESID 26 (A): N 122.234 122.234 121.070 1.164 RESID 26 (A): HA 3.809 3.809 4.226 -0.417 RESID 26 (A): CA 55.593 55.593 54.628 0.965 RESID 26 (A): CB 18.654 18.654 18.353 0.301 RESID 26 (A): H 9.142 9.142 8.602 0.540 RESID 27 (S): HA 4.448 4.448 4.297 0.151 RESID 27 (S): C 174.637 174.637 174.928 -0.291 RESID 27 (S): CA 58.348 58.348 60.154 -1.806 RESID 27 (S): CB 63.704 63.704 63.203 0.501 RESID 28 (S): N 122.032 122.032 118.992 3.040 RESID 28 (S): HA 4.269 4.269 4.367 -0.098 RESID 28 (S): C 172.904 172.904 174.132 -1.228 RESID 28 (S): CA 60.846 60.846 58.623 2.224 RESID 28 (S): CB 63.063 63.063 63.533 -0.470 RESID 28 (S): H 8.157 8.157 7.449 0.708 RESID 29 (V): N 127.079 127.079 127.385 -0.306 RESID 29 (V): HA 4.342 4.342 4.024 0.318 RESID 29 (V): C 176.612 176.612 175.752 0.860 RESID 29 (V): CA 62.448 62.448 63.449 -1.001 RESID 29 (V): CB 32.225 32.225 32.476 -0.251 RESID 29 (V): H 8.505 8.505 8.718 -0.213 RESID 30 (L): N 126.014 126.014 126.036 -0.022 RESID 30 (L): HA 4.795 4.795 4.678 0.117 RESID 30 (L): C 176.569 176.569 176.883 -0.314 RESID 30 (L): CA 54.532 54.532 55.448 -0.916 RESID 30 (L): CB 41.004 41.004 42.982 -1.978 RESID 30 (L): H 7.954 7.954 8.603 -0.649 RESID 31 (L): N 122.601 122.601 120.571 2.030 RESID 31 (L): HA 4.086 4.086 4.023 0.063 RESID 31 (L): C 177.683 177.683 177.570 0.113 RESID 31 (L): CA 57.374 57.374 56.751 0.623 RESID 31 (L): CB 41.819 41.819 41.788 0.031 RESID 31 (L): H 7.777 7.777 7.858 -0.081 RESID 32 (G): N 114.941 114.941 114.014 0.927 RESID 32 (G): C 173.612 173.612 174.500 -0.888 RESID 32 (G): CA 45.558 45.558 45.463 0.095 RESID 32 (G): H 9.121 9.121 8.676 0.445 RESID 33 (N): N 117.901 117.901 120.380 -2.479 RESID 33 (N): HA 4.930 4.930 4.789 0.141 RESID 33 (N): C 174.458 174.458 175.665 -1.207 RESID 33 (N): CA 53.819 53.819 53.877 -0.058 RESID 33 (N): CB 41.547 41.547 39.609 1.938 RESID 33 (N): H 7.789 7.789 7.776 0.013 RESID 34 (I): N 120.163 120.163 123.156 -2.993 RESID 34 (I): HA 4.537 4.537 4.435 0.102 RESID 34 (I): CA 58.001 58.001 57.762 0.239 RESID 34 (I): CB 38.093 38.093 36.633 1.460 RESID 34 (I): H 7.703 7.703 8.042 -0.339 RESID 35 (P): HA 4.173 4.173 4.463 -0.290 RESID 35 (P): C 177.969 177.969 176.590 1.379 RESID 35 (P): CA 65.276 65.276 64.151 1.125 RESID 35 (P): CB 31.934 31.934 32.000 -0.066 RESID 36 (E): N 116.701 116.701 116.865 -0.164 RESID 36 (E): HA 3.972 3.972 4.360 -0.388 RESID 36 (E): C 176.612 176.612 175.848 0.764 RESID 36 (E): CA 59.347 59.347 55.725 3.622 RESID 36 (E): CB 29.832 29.832 29.516 0.316 RESID 36 (E): H 9.581 9.581 8.584 0.997 RESID 37 (L): N 121.189 121.189 123.585 -2.396 RESID 37 (L): HA 4.312 4.312 4.325 -0.013 RESID 37 (L): C 173.353 173.353 175.376 -2.023 RESID 37 (L): CA 53.278 53.278 54.639 -1.361 RESID 37 (L): CB 40.999 40.999 41.540 -0.541 RESID 37 (L): H 7.560 7.560 7.275 0.285 RESID 38 (D): N 126.468 126.468 124.521 1.947 RESID 38 (D): HA 4.715 4.715 4.827 -0.112 RESID 38 (D): C 175.828 175.828 176.714 -0.886 RESID 38 (D): CA 51.920 51.920 52.713 -0.793 RESID 38 (D): CB 41.556 41.556 44.128 -2.572 RESID 38 (D): H 7.527 7.527 7.591 -0.064 RESID 39 (S): N 113.128 113.128 115.751 -2.623 RESID 39 (S): HA 4.019 4.019 4.137 -0.118 RESID 39 (S): C 175.854 175.854 176.791 -0.937 RESID 39 (S): CA 61.276 61.276 61.762 -0.486 RESID 39 (S): CB 65.520 65.520 62.927 2.593 RESID 39 (S): H 8.623 8.623 8.531 0.092 RESID 40 (M): N 121.706 121.706 119.903 1.803 RESID 40 (M): HA 4.303 4.303 4.251 0.052 RESID 40 (M): C 177.755 177.755 178.110 -0.355 RESID 40 (M): CA 57.714 57.714 57.723 -0.009 RESID 40 (M): CB 32.386 32.386 31.481 0.905 RESID 40 (M): H 7.802 7.802 8.575 -0.773 RESID 41 (A): N 124.277 124.277 122.422 1.855 RESID 41 (A): HA 4.171 4.171 4.129 0.042 RESID 41 (A): C 179.893 179.893 179.596 0.297 RESID 41 (A): CA 55.101 55.101 54.902 0.199 RESID 41 (A): CB 19.656 19.656 17.762 1.894 RESID 41 (A): H 8.295 8.295 8.010 0.285 RESID 42 (V): N 118.186 118.186 115.459 2.727 RESID 42 (V): HA 2.993 2.993 3.515 -0.522 RESID 42 (V): C 177.327 177.327 177.390 -0.063 RESID 42 (V): CA 67.312 67.312 65.471 1.841 RESID 42 (V): CB 31.192 31.192 30.327 0.865 RESID 42 (V): H 8.019 8.019 8.075 -0.056 RESID 43 (V): N 118.361 118.361 122.115 -3.754 RESID 43 (V): HA 3.564 3.564 3.456 0.108 RESID 43 (V): C 178.520 178.520 178.118 0.402 RESID 43 (V): CA 66.557 66.557 66.537 0.020 RESID 43 (V): CB 31.500 31.500 30.970 0.530 RESID 43 (V): H 6.942 6.942 7.357 -0.415 RESID 44 (N): N 119.476 119.476 118.573 0.903 RESID 44 (N): HA 4.562 4.562 4.448 0.114 RESID 44 (N): C 178.760 178.760 178.108 0.652 RESID 44 (N): CA 55.836 55.836 56.375 -0.539 RESID 44 (N): CB 37.807 37.807 38.270 -0.463 RESID 44 (N): H 7.789 7.789 7.948 -0.159 RESID 45 (V): N 124.029 124.029 117.016 7.013 RESID 45 (V): HA 3.618 3.618 3.858 -0.240 RESID 45 (V): C 177.100 177.100 177.730 -0.630 RESID 45 (V): CA 67.366 67.366 65.986 1.380 RESID 45 (V): CB 31.460 31.460 31.599 -0.139 RESID 45 (V): H 9.055 9.055 7.758 1.297 RESID 46 (I): N 121.006 121.006 122.264 -1.258 RESID 46 (I): HA 3.788 3.788 3.721 0.067 RESID 46 (I): C 177.871 177.871 178.063 -0.192 RESID 46 (I): CA 65.262 65.262 65.800 -0.538 RESID 46 (I): CB 36.167 36.167 37.619 -1.452 RESID 46 (I): H 8.509 8.509 7.822 0.687 RESID 47 (T): N 116.096 116.096 116.267 -0.171 RESID 47 (T): HA 4.391 4.391 3.910 0.481 RESID 47 (T): C 176.365 176.365 176.352 0.013 RESID 47 (T): CA 66.256 66.256 67.126 -0.870 RESID 47 (T): CB 69.098 69.098 68.668 0.430 RESID 47 (T): H 8.512 8.512 7.899 0.613 RESID 48 (A): N 123.948 123.948 124.475 -0.527 RESID 48 (A): HA 4.303 4.303 4.271 0.032 RESID 48 (A): C 181.452 181.452 179.703 1.749 RESID 48 (A): CA 55.183 55.183 55.360 -0.177 RESID 48 (A): CB 19.422 19.422 18.236 1.185 RESID 48 (A): H 7.802 7.802 7.893 -0.091 RESID 49 (L): N 121.199 121.199 119.330 1.869 RESID 49 (L): HA 4.223 4.223 4.137 0.086 RESID 49 (L): C 178.192 178.192 179.592 -1.400 RESID 49 (L): CA 58.561 58.561 58.290 0.271 RESID 49 (L): CB 42.451 42.451 40.832 1.619 RESID 49 (L): H 8.802 8.802 8.260 0.542 RESID 50 (E): N 119.782 119.782 118.684 1.098 RESID 50 (E): HA 3.490 3.490 4.399 -0.909 RESID 50 (E): C 180.303 180.303 180.044 0.259 RESID 50 (E): CA 59.851 59.851 59.466 0.385 RESID 50 (E): CB 31.108 31.108 29.052 2.056 RESID 50 (E): H 8.762 8.762 8.326 0.436 RESID 51 (E): N 116.902 116.902 119.648 -2.746 RESID 51 (E): HA 4.052 4.052 4.192 -0.140 RESID 51 (E): C 178.334 178.334 178.963 -0.629 RESID 51 (E): CA 58.618 58.618 58.804 -0.186 RESID 51 (E): CB 30.082 30.082 29.506 0.576 RESID 51 (E): H 7.953 7.953 7.980 -0.027 RESID 52 (Y): N 119.999 119.999 117.237 2.762 RESID 52 (Y): HA 3.882 3.882 4.335 -0.453 RESID 52 (Y): C 177.384 177.384 178.171 -0.787 RESID 52 (Y): CA 61.600 61.600 61.045 0.555 RESID 52 (Y): CB 39.645 39.645 38.776 0.869 RESID 52 (Y): H 8.078 8.078 8.155 -0.077 RESID 53 (F): N 113.650 113.650 114.716 -1.066 RESID 53 (F): HA 4.186 4.186 4.385 -0.199 RESID 53 (F): C 174.485 174.485 175.109 -0.624 RESID 53 (F): CA 59.244 59.244 58.660 0.584 RESID 53 (F): CB 40.040 40.040 38.566 1.474 RESID 53 (F): H 8.244 8.244 8.140 0.104 RESID 54 (D): N 119.712 119.712 117.455 2.257 RESID 54 (D): HA 4.380 4.380 4.533 -0.153 RESID 54 (D): C 174.118 174.118 175.555 -1.437 RESID 54 (D): CA 54.863 54.863 55.653 -0.790 RESID 54 (D): CB 39.156 39.156 39.266 -0.110 RESID 54 (D): H 7.596 7.596 8.058 -0.462 RESID 55 (F): N 113.804 113.804 114.537 -0.733 RESID 55 (F): HA 5.075 5.075 4.982 0.093 RESID 55 (F): C 174.384 174.384 173.834 0.550 RESID 55 (F): CA 54.436 54.436 55.284 -0.848 RESID 55 (F): CB 40.630 40.630 41.325 -0.695 RESID 55 (F): H 7.725 7.725 8.090 -0.365 RESID 56 (S): N 114.319 114.319 116.172 -1.853 RESID 56 (S): HA 5.149 5.149 4.804 0.345 RESID 56 (S): C 174.100 174.100 173.369 0.731 RESID 56 (S): CA 56.800 56.800 56.239 0.561 RESID 56 (S): CB 65.011 65.011 63.637 1.374 RESID 56 (S): H 8.727 8.727 8.111 0.616 RESID 57 (V): N 128.316 128.316 128.384 -0.068 RESID 57 (V): HA 4.244 4.244 3.639 0.605 RESID 57 (V): C 175.637 175.637 175.592 0.045 RESID 57 (V): CA 61.754 61.754 63.013 -1.259 RESID 57 (V): CB 32.873 32.873 31.963 0.910 RESID 57 (V): H 10.222 10.222 7.967 2.255 RESID 58 (D): N 130.058 130.058 126.948 3.110 RESID 58 (D): HA 4.846 4.846 4.435 0.411 RESID 58 (D): C 177.205 177.205 176.707 0.498 RESID 58 (D): CA 53.476 53.476 54.616 -1.140 RESID 58 (D): CB 42.665 42.665 43.232 -0.567 RESID 58 (D): H 9.396 9.396 8.306 1.090 RESID 59 (D): N 122.564 122.564 125.249 -2.685 RESID 59 (D): HA 4.280 4.280 4.341 -0.061 RESID 59 (D): C 177.291 177.291 177.253 0.038 RESID 59 (D): CA 57.460 57.460 56.748 0.712 RESID 59 (D): CB 40.730 40.730 41.082 -0.352 RESID 59 (D): H 8.696 8.696 8.746 -0.050 RESID 60 (D): N 115.817 115.817 118.574 -2.757 RESID 60 (D): HA 4.559 4.559 4.508 0.051 RESID 60 (D): C 176.939 176.939 177.020 -0.081 RESID 60 (D): CA 54.861 54.861 56.114 -1.253 RESID 60 (D): CB 40.415 40.415 41.131 -0.716 RESID 60 (D): H 8.460 8.460 8.036 0.424 RESID 61 (E): N 118.478 118.478 117.469 1.009 RESID 61 (E): HA 4.301 4.301 4.361 -0.060 RESID 61 (E): C 175.841 175.841 176.324 -0.483 RESID 61 (E): CA 57.304 57.304 56.484 0.820 RESID 61 (E): CB 31.491 31.491 30.568 0.923 RESID 61 (E): H 7.903 7.903 7.657 0.246 RESID 62 (I): N 117.759 117.759 121.392 -3.633 RESID 62 (I): HA 4.165 4.165 3.861 0.304 RESID 62 (I): C 174.069 174.069 174.959 -0.890 RESID 62 (I): CA 59.494 59.494 61.890 -2.396 RESID 62 (I): CB 39.135 39.135 37.318 1.817 RESID 62 (I): H 7.396 7.396 7.230 0.166 RESID 63 (S): N 119.980 119.980 120.858 -0.878 RESID 63 (S): HA 4.789 4.789 4.666 0.123 RESID 63 (S): CA 56.772 56.772 57.300 -0.528 RESID 63 (S): CB 66.916 66.916 65.666 1.250 RESID 63 (S): H 8.384 8.384 8.147 0.237 RESID 64 (A): HA 4.027 4.027 4.267 -0.240 RESID 64 (A): C 180.211 180.211 179.128 1.083 RESID 64 (A): CA 55.501 55.501 55.032 0.469 RESID 64 (A): CB 18.010 18.010 18.741 -0.731 RESID 65 (Q): N 116.123 116.123 114.544 1.579 RESID 65 (Q): HA 4.065 4.065 4.345 -0.280 RESID 65 (Q): C 178.564 178.564 177.541 1.023 RESID 65 (Q): CA 58.739 58.739 57.677 1.062 RESID 65 (Q): CB 28.443 28.443 27.636 0.807 RESID 65 (Q): H 7.990 7.990 8.562 -0.572 RESID 66 (T): N 119.153 119.153 116.096 3.057 RESID 66 (T): HA 3.631 3.631 4.165 -0.534 RESID 66 (T): C 174.748 174.748 174.735 0.013 RESID 66 (T): CA 66.591 66.591 66.363 0.228 RESID 66 (T): CB 68.702 68.702 68.764 -0.062 RESID 66 (T): H 7.738 7.738 7.596 0.142 RESID 67 (F): N 115.088 115.088 117.360 -2.272 RESID 67 (F): HA 4.237 4.237 4.641 -0.404 RESID 67 (F): C 173.600 173.600 176.967 -3.367 RESID 67 (F): CA 57.522 57.522 58.222 -0.700 RESID 67 (F): CB 39.706 39.706 38.849 0.857 RESID 67 (F): H 7.180 7.180 7.592 -0.412 RESID 68 (E): N 122.222 122.222 119.512 2.710 RESID 68 (E): HA 4.167 4.167 4.101 0.066 RESID 68 (E): C 178.581 178.581 176.651 1.930 RESID 68 (E): CA 60.726 60.726 59.459 1.267 RESID 68 (E): CB 30.748 30.748 29.850 0.898 RESID 68 (E): H 7.421 7.421 8.029 -0.608 RESID 69 (T): N 106.383 106.383 111.012 -4.629 RESID 69 (T): HA 5.477 5.477 4.717 0.760 RESID 69 (T): C 174.775 174.775 173.850 0.925 RESID 69 (T): CA 58.798 58.798 59.570 -0.772 RESID 69 (T): CB 74.841 74.841 71.300 3.541 RESID 69 (T): H 8.534 8.534 7.341 1.193 RESID 70 (L): N 120.326 120.326 124.320 -3.994 RESID 70 (L): HA 4.143 4.143 4.133 0.010 RESID 70 (L): C 178.174 178.174 177.958 0.216 RESID 70 (L): CA 58.266 58.266 57.477 0.789 RESID 70 (L): CB 40.870 40.870 42.229 -1.359 RESID 70 (L): H 7.991 7.991 8.809 -0.818 RESID 71 (G): N 106.588 106.588 105.328 1.260 RESID 71 (G): C 175.300 175.300 176.002 -0.702 RESID 71 (G): CA 47.337 47.337 47.522 -0.184 RESID 71 (G): H 9.019 9.019 8.245 0.774 RESID 72 (S): N 120.200 120.200 118.530 1.670 RESID 72 (S): HA 4.090 4.090 4.216 -0.126 RESID 72 (S): C 177.631 177.631 176.770 0.861 RESID 72 (S): CA 62.329 62.329 61.743 0.586 RESID 72 (S): H 8.709 8.709 7.424 1.285 RESID 73 (L): N 129.169 129.169 121.437 7.732 RESID 73 (L): HA 4.240 4.240 3.991 0.249 RESID 73 (L): C 176.439 176.439 179.020 -2.581 RESID 73 (L): CA 57.802 57.802 57.370 0.432 RESID 73 (L): CB 41.859 41.859 40.333 1.526 RESID 73 (L): H 7.800 7.800 7.471 0.329 RESID 74 (A): N 121.721 121.721 121.886 -0.165 RESID 74 (A): HA 3.989 3.989 4.028 -0.039 RESID 74 (A): C 180.456 180.456 180.005 0.451 RESID 74 (A): CA 55.702 55.702 55.179 0.523 RESID 74 (A): CB 17.716 17.716 18.427 -0.711 RESID 74 (A): H 8.612 8.612 8.041 0.571 RESID 75 (L): N 122.095 122.095 119.561 2.534 RESID 75 (L): HA 4.057 4.057 4.038 0.019 RESID 75 (L): C 178.805 178.805 179.225 -0.420 RESID 75 (L): CA 57.769 57.769 57.770 -0.001 RESID 75 (L): CB 41.822 41.822 40.548 1.274 RESID 75 (L): H 8.777 8.777 8.026 0.751 RESID 76 (F): N 122.741 122.741 117.937 4.804 RESID 76 (F): HA 4.262 4.262 3.940 0.322 RESID 76 (F): C 176.878 176.878 178.392 -1.514 RESID 76 (F): CA 61.232 61.232 62.707 -1.475 RESID 76 (F): CB 38.549 38.549 38.407 0.142 RESID 76 (F): H 7.889 7.889 8.037 -0.148 RESID 77 (V): N 119.641 119.641 114.378 5.263 RESID 77 (V): HA 2.778 2.778 3.688 -0.910 RESID 77 (V): C 176.414 176.414 177.509 -1.095 RESID 77 (V): CA 66.968 66.968 66.119 0.849 RESID 77 (V): CB 31.186 31.186 31.137 0.049 RESID 77 (V): H 7.599 7.599 8.125 -0.526 RESID 78 (E): N 118.850 118.850 121.910 -3.060 RESID 78 (E): HA 3.773 3.773 4.284 -0.511 RESID 78 (E): C 179.007 179.007 179.091 -0.084 RESID 78 (E): CA 59.540 59.540 59.542 -0.002 RESID 78 (E): CB 29.778 29.778 29.014 0.764 RESID 78 (E): H 7.740 7.740 8.131 -0.391 RESID 79 (H): N 120.328 120.328 117.743 2.585 RESID 79 (H): HA 4.201 4.201 4.364 -0.163 RESID 79 (H): C 178.242 178.242 177.961 0.281 RESID 79 (H): CA 59.238 59.238 58.563 0.675 RESID 79 (H): CB 29.938 29.938 30.128 -0.190 RESID 79 (H): H 8.354 8.354 8.066 0.288 RESID 80 (K): N 121.044 121.044 119.163 1.881 RESID 80 (K): HA 3.567 3.567 4.237 -0.670 RESID 80 (K): C 179.199 179.199 179.113 0.086 RESID 80 (K): CA 56.987 56.987 58.559 -1.572 RESID 80 (K): CB 30.176 30.176 32.289 -2.113 RESID 80 (K): H 7.908 7.908 7.992 -0.084 RESID 81 (L): N 118.698 118.698 118.775 -0.077 RESID 81 (L): HA 4.158 4.158 4.359 -0.201 RESID 81 (L): C 178.593 178.593 178.399 0.194 RESID 81 (L): CA 56.396 56.396 55.990 0.406 RESID 81 (L): CB 42.309 42.309 40.743 1.566 RESID 81 (L): H 7.784 7.784 7.982 -0.198 RESID 82 (S): N 114.826 114.826 112.767 2.059 RESID 82 (S): HA 4.358 4.358 4.596 -0.238 RESID 82 (S): C 174.810 174.810 173.918 0.892 RESID 82 (S): CA 59.567 59.567 59.757 -0.190 RESID 82 (S): CB 63.859 63.859 64.488 -0.629 RESID 82 (S): H 7.738 7.738 7.929 -0.191 N HA C CA CB H RESID 3 (H): -3.620 0.508 -1.935 -2.111 0.661 -0.417 RESID 4 (L): 2.826 -0.473 -0.515 1.923 1.335 -0.718 RESID 5 (E): -2.266 0.004 -0.173 0.027 -0.468 0.773 RESID 6 (A): 0.620 -0.098 0.308 0.684 0.426 0.426 RESID 7 (V): -3.259 -0.037 -0.465 0.258 -0.241 0.310 RESID 8 (R): 3.008 -0.357 -0.604 1.286 1.188 0.494 RESID 9 (N): -0.603 -0.261 0.123 0.221 -0.651 0.194 RESID 10 (I): 2.647 0.301 0.270 0.126 0.789 0.384 RESID 11 (L): 0.452 -0.162 -0.420 0.711 0.660 0.426 RESID 12 (G): -2.127 ----- -0.165 0.915 ----- 0.240 RESID 13 (D): 0.808 -0.045 1.143 0.612 -0.232 0.210 RESID 14 (V): 0.666 -0.288 0.321 0.939 -0.154 0.793 RESID 15 (L): -2.170 -0.033 -0.911 -0.544 0.068 -0.029 RESID 16 (N): 1.089 0.128 0.505 -0.087 -0.493 -0.085 RESID 17 (L): -4.181 -0.179 0.461 -0.140 0.988 0.204 RESID 18 (G): 1.731 ----- ----- -0.478 ----- 0.725 RESID 19 (E): ----- -0.129 -0.068 1.379 -0.866 ----- RESID 20 (R): -2.138 -0.002 0.926 -0.371 -0.142 0.023 RESID 21 (K): 3.190 -0.406 -1.842 0.488 0.482 -0.524 RESID 22 (H): -3.479 -0.103 0.706 -0.815 -0.026 -0.820 RESID 23 (T): -5.376 0.108 0.016 0.185 0.893 -0.072 RESID 24 (L): 1.366 -0.296 1.340 1.217 0.274 -0.280 RESID 25 (T): 2.978 -0.039 -0.215 -0.310 1.195 1.415 RESID 26 (A): 1.164 -0.417 ----- 0.965 0.301 0.540 RESID 27 (S): ----- 0.151 -0.291 -1.806 0.501 ----- RESID 28 (S): 3.040 -0.098 -1.228 2.224 -0.470 0.708 RESID 29 (V): -0.306 0.318 0.860 -1.001 -0.251 -0.213 RESID 30 (L): -0.022 0.117 -0.314 -0.916 -1.978 -0.649 RESID 31 (L): 2.030 0.063 0.113 0.623 0.031 -0.081 RESID 32 (G): 0.927 ----- -0.888 0.095 ----- 0.445 RESID 33 (N): -2.479 0.141 -1.207 -0.058 1.938 0.013 RESID 34 (I): -2.993 0.102 ----- 0.239 1.460 -0.339 RESID 35 (P): ----- -0.290 1.379 1.125 -0.066 ----- RESID 36 (E): -0.164 -0.388 0.764 3.622 0.316 0.997 RESID 37 (L): -2.396 -0.013 -2.023 -1.361 -0.541 0.285 RESID 38 (D): 1.947 -0.112 -0.886 -0.793 -2.572 -0.064 RESID 39 (S): -2.623 -0.118 -0.937 -0.486 2.593 0.092 RESID 40 (M): 1.803 0.052 -0.355 -0.009 0.905 -0.773 RESID 41 (A): 1.855 0.042 0.297 0.199 1.894 0.285 RESID 42 (V): 2.727 -0.522 -0.063 1.841 0.865 -0.056 RESID 43 (V): -3.754 0.108 0.402 0.020 0.530 -0.415 RESID 44 (N): 0.903 0.114 0.652 -0.539 -0.463 -0.159 RESID 45 (V): 7.013 -0.240 -0.630 1.380 -0.139 1.297 RESID 46 (I): -1.258 0.067 -0.192 -0.538 -1.452 0.687 RESID 47 (T): -0.171 0.481 0.013 -0.870 0.430 0.613 RESID 48 (A): -0.527 0.032 1.749 -0.177 1.185 -0.091 RESID 49 (L): 1.869 0.086 -1.400 0.271 1.619 0.542 RESID 50 (E): 1.098 -0.909 0.259 0.385 2.056 0.436 RESID 51 (E): -2.746 -0.140 -0.629 -0.186 0.576 -0.027 RESID 52 (Y): 2.762 -0.453 -0.787 0.555 0.869 -0.077 RESID 53 (F): -1.066 -0.199 -0.624 0.584 1.474 0.104 RESID 54 (D): 2.257 -0.153 -1.437 -0.790 -0.110 -0.462 RESID 55 (F): -0.733 0.093 0.550 -0.848 -0.695 -0.365 RESID 56 (S): -1.853 0.345 0.731 0.561 1.374 0.616 RESID 57 (V): -0.068 0.605 0.045 -1.259 0.910 2.255 RESID 58 (D): 3.110 0.411 0.498 -1.140 -0.567 1.090 RESID 59 (D): -2.685 -0.061 0.038 0.712 -0.352 -0.050 RESID 60 (D): -2.757 0.051 -0.081 -1.253 -0.716 0.424 RESID 61 (E): 1.009 -0.060 -0.483 0.820 0.923 0.246 RESID 62 (I): -3.633 0.304 -0.890 -2.396 1.817 0.166 RESID 63 (S): -0.878 0.123 ----- -0.528 1.250 0.237 RESID 64 (A): ----- -0.240 1.083 0.469 -0.731 ----- RESID 65 (Q): 1.579 -0.280 1.023 1.062 0.807 -0.572 RESID 66 (T): 3.057 -0.534 0.013 0.228 -0.062 0.142 RESID 67 (F): -2.272 -0.404 -3.367 -0.700 0.857 -0.412 RESID 68 (E): 2.710 0.066 1.930 1.267 0.898 -0.608 RESID 69 (T): -4.629 0.760 0.925 -0.772 3.541 1.193 RESID 70 (L): -3.994 0.010 0.216 0.789 -1.359 -0.818 RESID 71 (G): 1.260 ----- -0.702 -0.184 ----- 0.774 RESID 72 (S): 1.670 -0.126 0.861 0.586 ----- 1.285 RESID 73 (L): 7.732 0.249 -2.581 0.432 1.526 0.329 RESID 74 (A): -0.165 -0.039 0.451 0.523 -0.711 0.571 RESID 75 (L): 2.534 0.019 -0.420 -0.001 1.274 0.751 RESID 76 (F): 4.804 0.322 -1.514 -1.475 0.142 -0.148 RESID 77 (V): 5.263 -0.910 -1.095 0.849 0.049 -0.526 RESID 78 (E): -3.060 -0.511 -0.084 -0.002 0.764 -0.391 RESID 79 (H): 2.585 -0.163 0.281 0.675 -0.190 0.288 RESID 80 (K): 1.881 -0.670 0.086 -1.572 -2.113 -0.084 RESID 81 (L): -0.077 -0.201 0.194 0.406 1.566 -0.198 RESID 82 (S): 2.059 -0.238 0.892 -0.190 -0.629 -0.191 DATA CS_STAT_INFO N RMS: 2.689 ppm Count: 77 Average Difference: -0.216 +/- 2.698 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 85 Average Difference: 0.042 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.954 ppm Count: 77 Average Difference: 0.132 +/- 0.951 ppm DATA CS_STAT_INFO CA RMS: 0.999 ppm Count: 81 Average Difference: -0.112 +/- 0.999 ppm DATA CS_STAT_INFO CB RMS: 1.108 ppm Count: 76 Average Difference: -0.347 +/- 1.059 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 77 Average Difference: -0.165 +/- 0.580 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.730 121.730 123.532 -1.802 RESID 2 (Q): HA 3.962 3.962 4.426 -0.464 RESID 2 (Q): C 177.291 177.291 177.368 -0.077 RESID 2 (Q): CA 58.391 58.391 57.219 1.172 RESID 2 (Q): CB 28.710 28.710 29.301 -0.591 RESID 2 (Q): H 8.511 8.511 9.104 -0.593 RESID 3 (H): N 116.878 116.878 120.961 -4.083 RESID 3 (H): HA 5.103 5.103 4.657 0.446 RESID 3 (H): C 175.501 175.501 177.362 -1.861 RESID 3 (H): CA 56.347 56.347 57.935 -1.588 RESID 3 (H): CB 30.627 30.627 29.680 0.947 RESID 3 (H): H 8.216 8.216 8.363 -0.147 RESID 4 (L): N 121.540 121.540 119.286 2.254 RESID 4 (L): HA 3.693 3.693 4.129 -0.436 RESID 4 (L): C 177.649 177.649 178.247 -0.598 RESID 4 (L): CA 59.703 59.703 58.128 1.575 RESID 4 (L): CB 42.335 42.335 41.171 1.164 RESID 4 (L): H 7.447 7.447 8.135 -0.688 RESID 5 (E): N 118.441 118.441 120.368 -1.927 RESID 5 (E): HA 3.891 3.891 3.907 -0.016 RESID 5 (E): C 178.162 178.162 178.212 -0.050 RESID 5 (E): CA 59.622 59.622 59.186 0.436 RESID 5 (E): CB 29.077 29.077 29.448 -0.371 RESID 5 (E): H 8.561 8.561 7.668 0.893 RESID 6 (A): N 122.005 122.005 122.478 -0.473 RESID 6 (A): HA 4.132 4.132 4.109 0.023 RESID 6 (A): C 180.421 180.421 179.861 0.560 RESID 6 (A): CA 55.279 55.279 54.857 0.422 RESID 6 (A): CB 18.766 18.766 18.127 0.639 RESID 6 (A): H 8.205 8.205 8.191 0.014 RESID 7 (V): N 116.985 116.985 119.314 -2.329 RESID 7 (V): HA 3.509 3.509 3.745 -0.236 RESID 7 (V): C 177.034 177.034 177.757 -0.723 RESID 7 (V): CA 67.363 67.363 67.682 -0.319 RESID 7 (V): CB 31.439 31.439 31.657 -0.218 RESID 7 (V): H 8.392 8.392 8.095 0.297 RESID 8 (R): N 121.674 121.674 119.348 2.326 RESID 8 (R): HA 3.664 3.664 3.999 -0.335 RESID 8 (R): C 177.810 177.810 178.322 -0.512 RESID 8 (R): CA 60.525 60.525 59.265 1.260 RESID 8 (R): CB 30.666 30.666 29.355 1.311 RESID 8 (R): H 8.784 8.784 8.283 0.501 RESID 9 (N): N 118.102 118.102 118.958 -0.856 RESID 9 (N): HA 4.284 4.284 4.496 -0.212 RESID 9 (N): C 177.890 177.890 177.246 0.644 RESID 9 (N): CA 56.254 56.254 56.023 0.231 RESID 9 (N): CB 37.588 37.588 38.143 -0.555 RESID 9 (N): H 8.144 8.144 7.855 0.289 RESID 10 (I): N 123.614 123.614 120.082 3.532 RESID 10 (I): HA 3.792 3.792 3.449 0.343 RESID 10 (I): C 177.810 177.810 177.863 -0.053 RESID 10 (I): CA 65.258 65.258 65.099 0.159 RESID 10 (I): CB 38.734 38.734 37.876 0.858 RESID 10 (I): H 8.137 8.137 7.684 0.453 RESID 11 (L): N 119.797 119.797 119.875 -0.078 RESID 11 (L): HA 3.786 3.786 4.050 -0.264 RESID 11 (L): C 179.039 179.039 179.436 -0.397 RESID 11 (L): CA 58.710 58.710 57.914 0.796 RESID 11 (L): CB 42.076 42.076 41.485 0.591 RESID 11 (L): H 8.637 8.637 8.299 0.338 RESID 12 (G): N 103.682 103.682 105.912 -2.230 RESID 12 (G): C 175.242 175.242 175.214 0.028 RESID 12 (G): CA 47.718 47.718 46.884 0.834 RESID 12 (G): H 8.513 8.513 8.355 0.158 RESID 13 (D): N 122.235 122.235 121.512 0.723 RESID 13 (D): HA 4.585 4.585 4.514 0.071 RESID 13 (D): C 179.013 179.013 178.421 0.592 RESID 13 (D): CA 56.916 56.916 56.823 0.093 RESID 13 (D): CB 41.046 41.046 41.285 -0.239 RESID 13 (D): H 7.968 7.968 7.719 0.249 RESID 14 (V): N 120.841 120.841 120.186 0.655 RESID 14 (V): HA 3.677 3.677 3.830 -0.153 RESID 14 (V): C 177.797 177.797 177.758 0.039 RESID 14 (V): CA 66.004 66.004 65.655 0.349 RESID 14 (V): CB 32.232 32.232 32.324 -0.092 RESID 14 (V): H 8.765 8.765 8.079 0.686 RESID 15 (L): N 114.630 114.630 115.667 -1.037 RESID 15 (L): HA 4.281 4.281 4.357 -0.076 RESID 15 (L): C 175.483 175.483 176.651 -1.168 RESID 15 (L): CA 54.170 54.170 54.139 0.030 RESID 15 (L): CB 40.694 40.694 40.653 0.041 RESID 15 (L): H 7.942 7.942 7.928 0.014 RESID 16 (N): N 116.887 116.887 116.420 0.467 RESID 16 (N): HA 4.534 4.534 4.522 0.012 RESID 16 (N): C 175.668 175.668 175.348 0.320 RESID 16 (N): CA 53.920 53.920 53.835 0.085 RESID 16 (N): CB 36.858 36.858 37.148 -0.290 RESID 16 (N): H 7.561 7.561 8.083 -0.522 RESID 17 (L): N 114.676 114.676 119.172 -4.496 RESID 17 (L): HA 4.070 4.070 4.220 -0.150 RESID 17 (L): C 178.415 178.415 178.086 0.329 RESID 17 (L): CA 55.744 55.744 55.629 0.115 RESID 17 (L): CB 43.276 43.276 42.340 0.936 RESID 17 (L): H 8.233 8.233 7.897 0.336 RESID 18 (G): N 109.665 109.665 107.707 1.958 RESID 18 (G): CA 46.305 46.305 46.975 -0.670 RESID 18 (G): H 8.678 8.678 8.077 0.601 RESID 19 (E): HA 4.128 4.128 4.257 -0.129 RESID 19 (E): C 178.328 178.328 178.196 0.132 RESID 19 (E): CA 58.264 58.264 56.946 1.318 RESID 19 (E): CB 29.080 29.080 29.841 -0.761 RESID 20 (R): N 118.936 118.936 121.423 -2.487 RESID 20 (R): HA 4.175 4.175 4.098 0.077 RESID 20 (R): C 178.912 178.912 177.932 0.980 RESID 20 (R): CA 58.237 58.237 58.677 -0.440 RESID 20 (R): CB 30.056 30.056 30.165 -0.109 RESID 20 (R): H 7.979 7.979 7.997 -0.018 RESID 21 (K): N 119.087 119.087 117.552 1.535 RESID 21 (K): HA 3.748 3.748 4.103 -0.355 RESID 21 (K): C 176.559 176.559 178.501 -1.942 RESID 21 (K): CA 59.098 59.098 58.861 0.236 RESID 21 (K): CB 31.981 31.981 31.581 0.400 RESID 21 (K): H 7.719 7.719 8.221 -0.502 RESID 22 (H): N 115.571 115.571 117.790 -2.219 RESID 22 (H): HA 4.428 4.428 4.514 -0.086 RESID 22 (H): C 176.288 176.288 176.349 -0.061 RESID 22 (H): CA 57.784 57.784 58.560 -0.776 RESID 22 (H): CB 30.470 30.470 30.629 -0.159 RESID 22 (H): H 7.124 7.124 7.946 -0.822 RESID 23 (T): N 107.890 107.890 113.799 -5.909 RESID 23 (T): HA 4.355 4.355 4.338 0.017 RESID 23 (T): C 174.650 174.650 174.184 0.466 RESID 23 (T): CA 61.627 61.627 61.827 -0.200 RESID 23 (T): CB 69.475 69.475 68.792 0.683 RESID 23 (T): H 7.441 7.441 7.632 -0.191 RESID 24 (L): N 121.435 121.435 119.918 1.517 RESID 24 (L): HA 4.623 4.623 4.829 -0.206 RESID 24 (L): C 176.537 176.537 175.465 1.072 RESID 24 (L): CA 54.590 54.590 53.175 1.415 RESID 24 (L): CB 43.117 43.117 43.901 -0.784 RESID 24 (L): H 7.059 7.059 7.211 -0.152 RESID 25 (T): N 116.104 116.104 114.275 1.829 RESID 25 (T): HA 4.605 4.605 4.538 0.067 RESID 25 (T): C 175.526 175.526 175.623 -0.097 RESID 25 (T): CA 59.878 59.878 60.079 -0.201 RESID 25 (T): CB 71.752 71.752 71.050 0.702 RESID 25 (T): H 9.432 9.432 8.003 1.429 RESID 26 (A): N 122.234 122.234 121.341 0.893 RESID 26 (A): HA 3.809 3.809 4.190 -0.381 RESID 26 (A): CA 55.593 55.593 54.739 0.854 RESID 26 (A): CB 18.654 18.654 18.603 0.051 RESID 26 (A): H 9.142 9.142 8.615 0.527 RESID 27 (S): HA 4.448 4.448 4.313 0.135 RESID 27 (S): C 174.637 174.637 175.092 -0.455 RESID 27 (S): CA 58.348 58.348 59.583 -1.235 RESID 27 (S): CB 63.704 63.704 63.255 0.449 RESID 28 (S): N 122.032 122.032 117.517 4.515 RESID 28 (S): HA 4.269 4.269 4.421 -0.152 RESID 28 (S): C 172.904 172.904 174.076 -1.172 RESID 28 (S): CA 60.846 60.846 57.849 2.997 RESID 28 (S): CB 63.063 63.063 63.905 -0.842 RESID 28 (S): H 8.157 8.157 7.483 0.674 RESID 29 (V): N 127.079 127.079 125.223 1.856 RESID 29 (V): HA 4.342 4.342 4.104 0.238 RESID 29 (V): C 176.612 176.612 175.325 1.287 RESID 29 (V): CA 62.448 62.448 63.566 -1.118 RESID 29 (V): CB 32.225 32.225 32.458 -0.233 RESID 29 (V): H 8.505 8.505 8.400 0.105 RESID 30 (L): N 126.014 126.014 121.286 4.728 RESID 30 (L): HA 4.795 4.795 4.609 0.186 RESID 30 (L): C 176.569 176.569 177.297 -0.728 RESID 30 (L): CA 54.532 54.532 55.171 -0.639 RESID 30 (L): CB 41.004 41.004 43.432 -2.428 RESID 30 (L): H 7.954 7.954 8.180 -0.226 RESID 31 (L): N 122.601 122.601 119.580 3.021 RESID 31 (L): HA 4.086 4.086 4.012 0.074 RESID 31 (L): C 177.683 177.683 177.707 -0.024 RESID 31 (L): CA 57.374 57.374 56.612 0.762 RESID 31 (L): CB 41.819 41.819 40.911 0.908 RESID 31 (L): H 7.777 7.777 7.579 0.198 RESID 32 (G): N 114.941 114.941 113.615 1.326 RESID 32 (G): C 173.612 173.612 174.749 -1.137 RESID 32 (G): CA 45.558 45.558 45.318 0.240 RESID 32 (G): H 9.121 9.121 8.602 0.519 RESID 33 (N): N 117.901 117.901 121.137 -3.236 RESID 33 (N): HA 4.930 4.930 4.749 0.181 RESID 33 (N): C 174.458 174.458 175.753 -1.295 RESID 33 (N): CA 53.819 53.819 54.327 -0.508 RESID 33 (N): CB 41.547 41.547 39.438 2.109 RESID 33 (N): H 7.789 7.789 7.834 -0.045 RESID 34 (I): N 120.163 120.163 122.724 -2.561 RESID 34 (I): HA 4.537 4.537 4.456 0.081 RESID 34 (I): CA 58.001 58.001 57.673 0.327 RESID 34 (I): CB 38.093 38.093 36.293 1.800 RESID 34 (I): H 7.703 7.703 7.993 -0.290 RESID 35 (P): HA 4.173 4.173 4.455 -0.282 RESID 35 (P): C 177.969 177.969 176.666 1.303 RESID 35 (P): CA 65.276 65.276 63.975 1.301 RESID 35 (P): CB 31.934 31.934 32.065 -0.131 RESID 36 (E): N 116.701 116.701 116.674 0.027 RESID 36 (E): HA 3.972 3.972 4.379 -0.407 RESID 36 (E): C 176.612 176.612 176.182 0.430 RESID 36 (E): CA 59.347 59.347 55.616 3.731 RESID 36 (E): CB 29.832 29.832 29.409 0.423 RESID 36 (E): H 9.581 9.581 8.346 1.235 RESID 37 (L): N 121.189 121.189 123.890 -2.701 RESID 37 (L): HA 4.312 4.312 4.312 -0.000 RESID 37 (L): C 173.353 173.353 175.769 -2.416 RESID 37 (L): CA 53.278 53.278 54.274 -0.996 RESID 37 (L): CB 40.999 40.999 41.236 -0.236 RESID 37 (L): H 7.560 7.560 7.188 0.372 RESID 38 (D): N 126.468 126.468 124.980 1.488 RESID 38 (D): HA 4.715 4.715 4.664 0.051 RESID 38 (D): C 175.828 175.828 176.838 -1.010 RESID 38 (D): CA 51.920 51.920 53.707 -1.787 RESID 38 (D): CB 41.556 41.556 43.579 -2.023 RESID 38 (D): H 7.527 7.527 7.782 -0.255 RESID 39 (S): N 113.128 113.128 117.596 -4.468 RESID 39 (S): HA 4.019 4.019 4.163 -0.144 RESID 39 (S): C 175.854 175.854 176.558 -0.704 RESID 39 (S): CA 61.276 61.276 61.437 -0.161 RESID 39 (S): CB 65.520 65.520 62.979 2.541 RESID 39 (S): H 8.623 8.623 8.438 0.185 RESID 40 (M): N 121.706 121.706 118.376 3.330 RESID 40 (M): HA 4.303 4.303 4.363 -0.060 RESID 40 (M): C 177.755 177.755 178.214 -0.459 RESID 40 (M): CA 57.714 57.714 55.949 1.765 RESID 40 (M): CB 32.386 32.386 31.363 1.023 RESID 40 (M): H 7.802 7.802 8.215 -0.413 RESID 41 (A): N 124.277 124.277 122.240 2.037 RESID 41 (A): HA 4.171 4.171 4.185 -0.014 RESID 41 (A): C 179.893 179.893 179.378 0.515 RESID 41 (A): CA 55.101 55.101 54.617 0.484 RESID 41 (A): CB 19.656 19.656 18.071 1.585 RESID 41 (A): H 8.295 8.295 7.790 0.505 RESID 42 (V): N 118.186 118.186 116.048 2.138 RESID 42 (V): HA 2.993 2.993 3.449 -0.456 RESID 42 (V): C 177.327 177.327 177.325 0.002 RESID 42 (V): CA 67.312 67.312 65.747 1.565 RESID 42 (V): CB 31.192 31.192 31.345 -0.152 RESID 42 (V): H 8.019 8.019 7.664 0.355 RESID 43 (V): N 118.361 118.361 121.119 -2.758 RESID 43 (V): HA 3.564 3.564 3.446 0.118 RESID 43 (V): C 178.520 178.520 177.875 0.645 RESID 43 (V): CA 66.557 66.557 66.455 0.102 RESID 43 (V): CB 31.500 31.500 31.131 0.369 RESID 43 (V): H 6.942 6.942 7.416 -0.474 RESID 44 (N): N 119.476 119.476 117.593 1.883 RESID 44 (N): HA 4.562 4.562 4.520 0.042 RESID 44 (N): C 178.760 178.760 177.830 0.930 RESID 44 (N): CA 55.836 55.836 55.901 -0.065 RESID 44 (N): CB 37.807 37.807 38.531 -0.723 RESID 44 (N): H 7.789 7.789 7.832 -0.043 RESID 45 (V): N 124.029 124.029 116.610 7.419 RESID 45 (V): HA 3.618 3.618 3.862 -0.244 RESID 45 (V): C 177.100 177.100 177.749 -0.649 RESID 45 (V): CA 67.366 67.366 65.916 1.450 RESID 45 (V): CB 31.460 31.460 31.737 -0.277 RESID 45 (V): H 9.055 9.055 7.638 1.417 RESID 46 (I): N 121.006 121.006 121.910 -0.904 RESID 46 (I): HA 3.788 3.788 3.761 0.027 RESID 46 (I): C 177.871 177.871 178.173 -0.302 RESID 46 (I): CA 65.262 65.262 65.715 -0.453 RESID 46 (I): CB 36.167 36.167 37.564 -1.397 RESID 46 (I): H 8.509 8.509 7.699 0.810 RESID 47 (T): N 116.096 116.096 116.095 0.001 RESID 47 (T): HA 4.391 4.391 3.887 0.504 RESID 47 (T): C 176.365 176.365 176.226 0.139 RESID 47 (T): CA 66.256 66.256 66.979 -0.723 RESID 47 (T): CB 69.098 69.098 68.608 0.490 RESID 47 (T): H 8.512 8.512 7.887 0.625 RESID 48 (A): N 123.948 123.948 124.630 -0.682 RESID 48 (A): HA 4.303 4.303 4.182 0.121 RESID 48 (A): C 181.452 181.452 179.682 1.770 RESID 48 (A): CA 55.183 55.183 55.340 -0.157 RESID 48 (A): CB 19.422 19.422 18.321 1.101 RESID 48 (A): H 7.802 7.802 7.853 -0.051 RESID 49 (L): N 121.199 121.199 119.542 1.657 RESID 49 (L): HA 4.223 4.223 4.331 -0.108 RESID 49 (L): C 178.192 178.192 179.778 -1.586 RESID 49 (L): CA 58.561 58.561 58.226 0.335 RESID 49 (L): CB 42.451 42.451 40.962 1.489 RESID 49 (L): H 8.802 8.802 8.414 0.388 RESID 50 (E): N 119.782 119.782 118.778 1.004 RESID 50 (E): HA 3.490 3.490 4.154 -0.664 RESID 50 (E): C 180.303 180.303 179.901 0.402 RESID 50 (E): CA 59.851 59.851 59.047 0.804 RESID 50 (E): CB 31.108 31.108 28.912 2.196 RESID 50 (E): H 8.762 8.762 8.019 0.743 RESID 51 (E): N 116.902 116.902 119.647 -2.745 RESID 51 (E): HA 4.052 4.052 4.033 0.019 RESID 51 (E): C 178.334 178.334 179.152 -0.818 RESID 51 (E): CA 58.618 58.618 58.747 -0.129 RESID 51 (E): CB 30.082 30.082 29.261 0.821 RESID 51 (E): H 7.953 7.953 7.776 0.177 RESID 52 (Y): N 119.999 119.999 117.636 2.363 RESID 52 (Y): HA 3.882 3.882 4.263 -0.382 RESID 52 (Y): C 177.384 177.384 178.156 -0.772 RESID 52 (Y): CA 61.600 61.600 60.887 0.713 RESID 52 (Y): CB 39.645 39.645 38.646 0.999 RESID 52 (Y): H 8.078 8.078 7.977 0.101 RESID 53 (F): N 113.650 113.650 115.157 -1.507 RESID 53 (F): HA 4.186 4.186 4.423 -0.237 RESID 53 (F): C 174.485 174.485 175.355 -0.870 RESID 53 (F): CA 59.244 59.244 59.137 0.107 RESID 53 (F): CB 40.040 40.040 39.250 0.790 RESID 53 (F): H 8.244 8.244 8.022 0.222 RESID 54 (D): N 119.712 119.712 118.422 1.290 RESID 54 (D): HA 4.380 4.380 4.479 -0.098 RESID 54 (D): C 174.118 174.118 175.357 -1.239 RESID 54 (D): CA 54.863 54.863 55.355 -0.492 RESID 54 (D): CB 39.156 39.156 39.846 -0.690 RESID 54 (D): H 7.596 7.596 7.896 -0.300 RESID 55 (F): N 113.804 113.804 114.584 -0.780 RESID 55 (F): HA 5.075 5.075 4.969 0.106 RESID 55 (F): C 174.384 174.384 173.555 0.829 RESID 55 (F): CA 54.436 54.436 55.593 -1.157 RESID 55 (F): CB 40.630 40.630 41.308 -0.678 RESID 55 (F): H 7.725 7.725 8.071 -0.346 RESID 56 (S): N 114.319 114.319 115.061 -0.742 RESID 56 (S): HA 5.149 5.149 4.718 0.431 RESID 56 (S): C 174.100 174.100 173.529 0.571 RESID 56 (S): CA 56.800 56.800 55.556 1.244 RESID 56 (S): CB 65.011 65.011 64.308 0.703 RESID 56 (S): H 8.727 8.727 8.104 0.623 RESID 57 (V): N 128.316 128.316 127.776 0.540 RESID 57 (V): HA 4.244 4.244 3.824 0.420 RESID 57 (V): C 175.637 175.637 175.430 0.207 RESID 57 (V): CA 61.754 61.754 62.402 -0.648 RESID 57 (V): CB 32.873 32.873 32.343 0.530 RESID 57 (V): H 10.222 10.222 8.134 2.088 RESID 58 (D): N 130.058 130.058 126.614 3.444 RESID 58 (D): HA 4.846 4.846 4.529 0.317 RESID 58 (D): C 177.205 177.205 177.104 0.101 RESID 58 (D): CA 53.476 53.476 54.140 -0.664 RESID 58 (D): CB 42.665 42.665 42.879 -0.214 RESID 58 (D): H 9.396 9.396 8.423 0.973 RESID 59 (D): N 122.564 122.564 124.391 -1.827 RESID 59 (D): HA 4.280 4.280 4.308 -0.028 RESID 59 (D): C 177.291 177.291 178.038 -0.747 RESID 59 (D): CA 57.460 57.460 57.221 0.238 RESID 59 (D): CB 40.730 40.730 40.956 -0.226 RESID 59 (D): H 8.696 8.696 8.779 -0.083 RESID 60 (D): N 115.817 115.817 118.567 -2.750 RESID 60 (D): HA 4.559 4.559 4.526 0.033 RESID 60 (D): C 176.939 176.939 177.096 -0.157 RESID 60 (D): CA 54.861 54.861 56.136 -1.275 RESID 60 (D): CB 40.415 40.415 41.145 -0.730 RESID 60 (D): H 8.460 8.460 8.143 0.317 RESID 61 (E): N 118.478 118.478 115.078 3.400 RESID 61 (E): HA 4.301 4.301 4.431 -0.131 RESID 61 (E): C 175.841 175.841 175.528 0.313 RESID 61 (E): CA 57.304 57.304 55.469 1.835 RESID 61 (E): CB 31.491 31.491 30.453 1.038 RESID 61 (E): H 7.903 7.903 7.737 0.166 RESID 62 (I): N 117.759 117.759 123.601 -5.842 RESID 62 (I): HA 4.165 4.165 4.128 0.037 RESID 62 (I): C 174.069 174.069 174.855 -0.786 RESID 62 (I): CA 59.494 59.494 61.439 -1.945 RESID 62 (I): CB 39.135 39.135 37.547 1.588 RESID 62 (I): H 7.396 7.396 7.356 0.039 RESID 63 (S): N 119.980 119.980 122.405 -2.425 RESID 63 (S): HA 4.789 4.789 4.703 0.086 RESID 63 (S): CA 56.772 56.772 56.931 -0.159 RESID 63 (S): CB 66.916 66.916 66.027 0.889 RESID 63 (S): H 8.384 8.384 8.122 0.262 RESID 64 (A): HA 4.027 4.027 4.281 -0.254 RESID 64 (A): C 180.211 180.211 179.574 0.637 RESID 64 (A): CA 55.501 55.501 54.784 0.717 RESID 64 (A): CB 18.010 18.010 18.482 -0.472 RESID 65 (Q): N 116.123 116.123 115.566 0.557 RESID 65 (Q): HA 4.065 4.065 4.167 -0.102 RESID 65 (Q): C 178.564 178.564 177.778 0.786 RESID 65 (Q): CA 58.739 58.739 58.321 0.418 RESID 65 (Q): CB 28.443 28.443 27.672 0.771 RESID 65 (Q): H 7.990 7.990 8.602 -0.612 RESID 66 (T): N 119.153 119.153 115.627 3.526 RESID 66 (T): HA 3.631 3.631 4.129 -0.498 RESID 66 (T): C 174.748 174.748 174.816 -0.068 RESID 66 (T): CA 66.591 66.591 65.998 0.593 RESID 66 (T): CB 68.702 68.702 68.624 0.078 RESID 66 (T): H 7.738 7.738 7.520 0.218 RESID 67 (F): N 115.088 115.088 116.468 -1.380 RESID 67 (F): HA 4.237 4.237 4.662 -0.425 RESID 67 (F): C 173.600 173.600 176.462 -2.862 RESID 67 (F): CA 57.522 57.522 57.243 0.279 RESID 67 (F): CB 39.706 39.706 38.570 1.136 RESID 67 (F): H 7.180 7.180 7.596 -0.416 RESID 68 (E): N 122.222 122.222 119.752 2.470 RESID 68 (E): HA 4.167 4.167 4.101 0.066 RESID 68 (E): C 178.581 178.581 176.756 1.825 RESID 68 (E): CA 60.726 60.726 59.443 1.283 RESID 68 (E): CB 30.748 30.748 29.962 0.786 RESID 68 (E): H 7.421 7.421 7.876 -0.455 RESID 69 (T): N 106.383 106.383 111.446 -5.063 RESID 69 (T): HA 5.477 5.477 4.726 0.751 RESID 69 (T): C 174.775 174.775 173.880 0.895 RESID 69 (T): CA 58.798 58.798 59.642 -0.845 RESID 69 (T): CB 74.841 74.841 71.336 3.505 RESID 69 (T): H 8.534 8.534 7.391 1.143 RESID 70 (L): N 120.326 120.326 125.127 -4.801 RESID 70 (L): HA 4.143 4.143 4.125 0.018 RESID 70 (L): C 178.174 178.174 177.814 0.360 RESID 70 (L): CA 58.266 58.266 57.148 1.119 RESID 70 (L): CB 40.870 40.870 42.162 -1.292 RESID 70 (L): H 7.991 7.991 8.689 -0.698 RESID 71 (G): N 106.588 106.588 105.455 1.133 RESID 71 (G): C 175.300 175.300 175.922 -0.622 RESID 71 (G): CA 47.337 47.337 47.429 -0.092 RESID 71 (G): H 9.019 9.019 8.191 0.828 RESID 72 (S): N 120.200 120.200 118.596 1.604 RESID 72 (S): HA 4.090 4.090 4.159 -0.069 RESID 72 (S): C 177.631 177.631 176.752 0.879 RESID 72 (S): CA 62.329 62.329 61.656 0.673 RESID 72 (S): H 8.709 8.709 7.471 1.238 RESID 73 (L): N 129.169 129.169 121.577 7.592 RESID 73 (L): HA 4.240 4.240 3.986 0.254 RESID 73 (L): C 176.439 176.439 178.909 -2.470 RESID 73 (L): CA 57.802 57.802 56.789 1.013 RESID 73 (L): CB 41.859 41.859 39.985 1.874 RESID 73 (L): H 7.800 7.800 7.414 0.386 RESID 74 (A): N 121.721 121.721 122.647 -0.926 RESID 74 (A): HA 3.989 3.989 3.908 0.081 RESID 74 (A): C 180.456 180.456 179.693 0.763 RESID 74 (A): CA 55.702 55.702 55.254 0.448 RESID 74 (A): CB 17.716 17.716 18.303 -0.587 RESID 74 (A): H 8.612 8.612 8.085 0.527 RESID 75 (L): N 122.095 122.095 118.535 3.560 RESID 75 (L): HA 4.057 4.057 3.876 0.181 RESID 75 (L): C 178.805 178.805 178.968 -0.163 RESID 75 (L): CA 57.769 57.769 56.967 0.802 RESID 75 (L): CB 41.822 41.822 40.145 1.677 RESID 75 (L): H 8.777 8.777 7.723 1.054 RESID 76 (F): N 122.741 122.741 118.489 4.252 RESID 76 (F): HA 4.262 4.262 3.933 0.329 RESID 76 (F): C 176.878 176.878 178.403 -1.525 RESID 76 (F): CA 61.232 61.232 62.250 -1.018 RESID 76 (F): CB 38.549 38.549 38.461 0.088 RESID 76 (F): H 7.889 7.889 7.910 -0.021 RESID 77 (V): N 119.641 119.641 115.062 4.579 RESID 77 (V): HA 2.778 2.778 3.269 -0.491 RESID 77 (V): C 176.414 176.414 177.512 -1.098 RESID 77 (V): CA 66.968 66.968 65.816 1.152 RESID 77 (V): CB 31.186 31.186 30.717 0.469 RESID 77 (V): H 7.599 7.599 7.970 -0.371 RESID 78 (E): N 118.850 118.850 121.581 -2.731 RESID 78 (E): HA 3.773 3.773 4.172 -0.399 RESID 78 (E): C 179.007 179.007 178.961 0.046 RESID 78 (E): CA 59.540 59.540 59.393 0.147 RESID 78 (E): CB 29.778 29.778 29.069 0.709 RESID 78 (E): H 7.740 7.740 7.895 -0.155 RESID 79 (H): N 120.328 120.328 117.690 2.638 RESID 79 (H): HA 4.201 4.201 4.169 0.032 RESID 79 (H): C 178.242 178.242 177.734 0.508 RESID 79 (H): CA 59.238 59.238 58.480 0.758 RESID 79 (H): CB 29.938 29.938 29.834 0.104 RESID 79 (H): H 8.354 8.354 7.669 0.685 RESID 80 (K): N 121.044 121.044 118.616 2.428 RESID 80 (K): HA 3.567 3.567 4.073 -0.506 RESID 80 (K): C 179.199 179.199 178.930 0.269 RESID 80 (K): CA 56.987 56.987 58.424 -1.437 RESID 80 (K): CB 30.176 30.176 31.996 -1.820 RESID 80 (K): H 7.908 7.908 7.832 0.076 RESID 81 (L): N 118.698 118.698 117.882 0.816 RESID 81 (L): HA 4.158 4.158 4.290 -0.133 RESID 81 (L): C 178.593 178.593 178.394 0.199 RESID 81 (L): CA 56.396 56.396 55.838 0.558 RESID 81 (L): CB 42.309 42.309 40.638 1.671 RESID 81 (L): H 7.784 7.784 7.671 0.113 RESID 82 (S): N 114.826 114.826 112.895 1.931 RESID 82 (S): HA 4.358 4.358 4.533 -0.175 RESID 82 (S): C 174.810 174.810 174.859 -0.049 RESID 82 (S): CA 59.567 59.567 59.605 -0.037 RESID 82 (S): CB 63.859 63.859 63.858 0.001 RESID 82 (S): H 7.738 7.738 7.722 0.016 N HA C CA CB H RESID 3 (H): -4.083 0.446 -1.861 -1.588 0.947 -0.147 RESID 4 (L): 2.254 -0.436 -0.598 1.575 1.164 -0.688 RESID 5 (E): -1.927 -0.016 -0.050 0.436 -0.371 0.893 RESID 6 (A): -0.473 0.023 0.560 0.422 0.639 0.014 RESID 7 (V): -2.329 -0.236 -0.723 -0.319 -0.218 0.297 RESID 8 (R): 2.326 -0.335 -0.512 1.260 1.311 0.501 RESID 9 (N): -0.856 -0.212 0.644 0.231 -0.555 0.289 RESID 10 (I): 3.532 0.343 -0.053 0.159 0.858 0.453 RESID 11 (L): -0.078 -0.264 -0.397 0.796 0.591 0.338 RESID 12 (G): -2.230 ----- 0.028 0.834 ----- 0.158 RESID 13 (D): 0.723 0.071 0.592 0.093 -0.239 0.249 RESID 14 (V): 0.655 -0.153 0.039 0.349 -0.092 0.686 RESID 15 (L): -1.037 -0.076 -1.168 0.030 0.041 0.014 RESID 16 (N): 0.467 0.012 0.320 0.085 -0.290 -0.522 RESID 17 (L): -4.496 -0.150 0.329 0.115 0.936 0.336 RESID 18 (G): 1.958 ----- ----- -0.670 ----- 0.601 RESID 19 (E): ----- -0.129 0.132 1.318 -0.761 ----- RESID 20 (R): -2.487 0.077 0.980 -0.440 -0.109 -0.018 RESID 21 (K): 1.535 -0.355 -1.942 0.236 0.400 -0.502 RESID 22 (H): -2.219 -0.086 -0.061 -0.776 -0.159 -0.822 RESID 23 (T): -5.909 0.017 0.466 -0.200 0.683 -0.191 RESID 24 (L): 1.517 -0.206 1.072 1.415 -0.784 -0.152 RESID 25 (T): 1.829 0.067 -0.097 -0.201 0.702 1.429 RESID 26 (A): 0.893 -0.381 ----- 0.854 0.051 0.527 RESID 27 (S): ----- 0.135 -0.455 -1.235 0.449 ----- RESID 28 (S): 4.515 -0.152 -1.172 2.997 -0.842 0.674 RESID 29 (V): 1.856 0.238 1.287 -1.118 -0.233 0.105 RESID 30 (L): 4.728 0.186 -0.728 -0.639 -2.428 -0.226 RESID 31 (L): 3.021 0.074 -0.024 0.762 0.908 0.198 RESID 32 (G): 1.326 ----- -1.137 0.240 ----- 0.519 RESID 33 (N): -3.236 0.181 -1.295 -0.508 2.109 -0.045 RESID 34 (I): -2.561 0.081 ----- 0.327 1.800 -0.290 RESID 35 (P): ----- -0.282 1.303 1.301 -0.131 ----- RESID 36 (E): 0.027 -0.407 0.430 3.731 0.423 1.235 RESID 37 (L): -2.701 -0.000 -2.416 -0.996 -0.236 0.372 RESID 38 (D): 1.488 0.051 -1.010 -1.787 -2.023 -0.255 RESID 39 (S): -4.468 -0.144 -0.704 -0.161 2.541 0.185 RESID 40 (M): 3.330 -0.060 -0.459 1.765 1.023 -0.413 RESID 41 (A): 2.037 -0.014 0.515 0.484 1.585 0.505 RESID 42 (V): 2.138 -0.456 0.002 1.565 -0.152 0.355 RESID 43 (V): -2.758 0.118 0.645 0.102 0.369 -0.474 RESID 44 (N): 1.883 0.042 0.930 -0.065 -0.723 -0.043 RESID 45 (V): 7.419 -0.244 -0.649 1.450 -0.277 1.417 RESID 46 (I): -0.904 0.027 -0.302 -0.453 -1.397 0.810 RESID 47 (T): 0.001 0.504 0.139 -0.723 0.490 0.625 RESID 48 (A): -0.682 0.121 1.770 -0.157 1.101 -0.051 RESID 49 (L): 1.657 -0.108 -1.586 0.335 1.489 0.388 RESID 50 (E): 1.004 -0.664 0.402 0.804 2.196 0.743 RESID 51 (E): -2.745 0.019 -0.818 -0.129 0.821 0.177 RESID 52 (Y): 2.363 -0.382 -0.772 0.713 0.999 0.101 RESID 53 (F): -1.507 -0.237 -0.870 0.107 0.790 0.222 RESID 54 (D): 1.290 -0.098 -1.239 -0.492 -0.690 -0.300 RESID 55 (F): -0.780 0.106 0.829 -1.157 -0.678 -0.346 RESID 56 (S): -0.742 0.431 0.571 1.244 0.703 0.623 RESID 57 (V): 0.540 0.420 0.207 -0.648 0.530 2.088 RESID 58 (D): 3.444 0.317 0.101 -0.664 -0.214 0.973 RESID 59 (D): -1.827 -0.028 -0.747 0.238 -0.226 -0.083 RESID 60 (D): -2.750 0.033 -0.157 -1.275 -0.730 0.317 RESID 61 (E): 3.400 -0.131 0.313 1.835 1.038 0.166 RESID 62 (I): -5.842 0.037 -0.786 -1.945 1.588 0.039 RESID 63 (S): -2.425 0.086 ----- -0.159 0.889 0.262 RESID 64 (A): ----- -0.254 0.637 0.717 -0.472 ----- RESID 65 (Q): 0.557 -0.102 0.786 0.418 0.771 -0.612 RESID 66 (T): 3.526 -0.498 -0.068 0.593 0.078 0.218 RESID 67 (F): -1.380 -0.425 -2.862 0.279 1.136 -0.416 RESID 68 (E): 2.470 0.066 1.825 1.283 0.786 -0.455 RESID 69 (T): -5.063 0.751 0.895 -0.845 3.505 1.143 RESID 70 (L): -4.801 0.018 0.360 1.119 -1.292 -0.698 RESID 71 (G): 1.133 ----- -0.622 -0.092 ----- 0.828 RESID 72 (S): 1.604 -0.069 0.879 0.673 ----- 1.238 RESID 73 (L): 7.592 0.254 -2.470 1.013 1.874 0.386 RESID 74 (A): -0.926 0.081 0.763 0.448 -0.587 0.527 RESID 75 (L): 3.560 0.181 -0.163 0.802 1.677 1.054 RESID 76 (F): 4.252 0.329 -1.525 -1.018 0.088 -0.021 RESID 77 (V): 4.579 -0.491 -1.098 1.152 0.469 -0.371 RESID 78 (E): -2.731 -0.399 0.046 0.147 0.709 -0.155 RESID 79 (H): 2.638 0.032 0.508 0.758 0.104 0.685 RESID 80 (K): 2.428 -0.506 0.269 -1.437 -1.820 0.076 RESID 81 (L): 0.816 -0.133 0.199 0.558 1.671 0.113 RESID 82 (S): 1.931 -0.175 -0.049 -0.037 0.001 0.016 DATA CS_STAT_INFO N RMS: 2.871 ppm Count: 77 Average Difference: -0.279 +/- 2.876 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 85 Average Difference: 0.025 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.945 ppm Count: 77 Average Difference: 0.155 +/- 0.939 ppm DATA CS_STAT_INFO CA RMS: 1.019 ppm Count: 81 Average Difference: -0.240 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 1.087 ppm Count: 76 Average Difference: -0.338 +/- 1.040 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 77 Average Difference: -0.224 +/- 0.556 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.730 121.730 123.910 -2.180 RESID 2 (Q): HA 3.962 3.962 4.405 -0.443 RESID 2 (Q): C 177.291 177.291 177.535 -0.244 RESID 2 (Q): CA 58.391 58.391 57.051 1.340 RESID 2 (Q): CB 28.710 28.710 29.355 -0.645 RESID 2 (Q): H 8.511 8.511 9.206 -0.695 RESID 3 (H): N 116.878 116.878 120.459 -3.581 RESID 3 (H): HA 5.103 5.103 4.598 0.505 RESID 3 (H): C 175.501 175.501 177.444 -1.943 RESID 3 (H): CA 56.347 56.347 58.512 -2.165 RESID 3 (H): CB 30.627 30.627 29.927 0.700 RESID 3 (H): H 8.216 8.216 8.380 -0.164 RESID 4 (L): N 121.540 121.540 119.227 2.313 RESID 4 (L): HA 3.693 3.693 4.119 -0.426 RESID 4 (L): C 177.649 177.649 178.317 -0.668 RESID 4 (L): CA 59.703 59.703 58.015 1.688 RESID 4 (L): CB 42.335 42.335 41.311 1.024 RESID 4 (L): H 7.447 7.447 8.067 -0.620 RESID 5 (E): N 118.441 118.441 120.502 -2.061 RESID 5 (E): HA 3.891 3.891 3.898 -0.007 RESID 5 (E): C 178.162 178.162 178.100 0.062 RESID 5 (E): CA 59.622 59.622 59.233 0.390 RESID 5 (E): CB 29.077 29.077 29.113 -0.036 RESID 5 (E): H 8.561 8.561 7.619 0.942 RESID 6 (A): N 122.005 122.005 121.675 0.330 RESID 6 (A): HA 4.132 4.132 4.124 0.008 RESID 6 (A): C 180.421 180.421 179.896 0.525 RESID 6 (A): CA 55.279 55.279 54.785 0.494 RESID 6 (A): CB 18.766 18.766 18.089 0.677 RESID 6 (A): H 8.205 8.205 8.216 -0.011 RESID 7 (V): N 116.985 116.985 119.623 -2.638 RESID 7 (V): HA 3.509 3.509 3.761 -0.252 RESID 7 (V): C 177.034 177.034 177.649 -0.615 RESID 7 (V): CA 67.363 67.363 67.765 -0.402 RESID 7 (V): CB 31.439 31.439 31.648 -0.209 RESID 7 (V): H 8.392 8.392 8.084 0.308 RESID 8 (R): N 121.674 121.674 119.436 2.238 RESID 8 (R): HA 3.664 3.664 3.992 -0.328 RESID 8 (R): C 177.810 177.810 178.394 -0.584 RESID 8 (R): CA 60.525 60.525 59.381 1.144 RESID 8 (R): CB 30.666 30.666 29.371 1.295 RESID 8 (R): H 8.784 8.784 8.225 0.559 RESID 9 (N): N 118.102 118.102 118.495 -0.393 RESID 9 (N): HA 4.284 4.284 4.523 -0.239 RESID 9 (N): C 177.890 177.890 177.299 0.591 RESID 9 (N): CA 56.254 56.254 55.984 0.270 RESID 9 (N): CB 37.588 37.588 38.179 -0.591 RESID 9 (N): H 8.144 8.144 7.867 0.277 RESID 10 (I): N 123.614 123.614 120.429 3.185 RESID 10 (I): HA 3.792 3.792 3.447 0.345 RESID 10 (I): C 177.810 177.810 177.784 0.026 RESID 10 (I): CA 65.258 65.258 65.364 -0.106 RESID 10 (I): CB 38.734 38.734 37.961 0.773 RESID 10 (I): H 8.137 8.137 7.737 0.400 RESID 11 (L): N 119.797 119.797 119.658 0.139 RESID 11 (L): HA 3.786 3.786 4.113 -0.327 RESID 11 (L): C 179.039 179.039 179.418 -0.379 RESID 11 (L): CA 58.710 58.710 58.548 0.162 RESID 11 (L): CB 42.076 42.076 41.293 0.783 RESID 11 (L): H 8.637 8.637 8.237 0.400 RESID 12 (G): N 103.682 103.682 105.711 -2.029 RESID 12 (G): C 175.242 175.242 175.394 -0.152 RESID 12 (G): CA 47.718 47.718 46.836 0.882 RESID 12 (G): H 8.513 8.513 8.397 0.116 RESID 13 (D): N 122.235 122.235 122.218 0.017 RESID 13 (D): HA 4.585 4.585 4.544 0.041 RESID 13 (D): C 179.013 179.013 178.279 0.734 RESID 13 (D): CA 56.916 56.916 56.828 0.088 RESID 13 (D): CB 41.046 41.046 41.209 -0.163 RESID 13 (D): H 7.968 7.968 7.656 0.312 RESID 14 (V): N 120.841 120.841 119.941 0.900 RESID 14 (V): HA 3.677 3.677 3.826 -0.149 RESID 14 (V): C 177.797 177.797 177.860 -0.063 RESID 14 (V): CA 66.004 66.004 66.089 -0.085 RESID 14 (V): CB 32.232 32.232 32.121 0.111 RESID 14 (V): H 8.765 8.765 8.090 0.675 RESID 15 (L): N 114.630 114.630 116.069 -1.439 RESID 15 (L): HA 4.281 4.281 4.238 0.043 RESID 15 (L): C 175.483 175.483 176.041 -0.558 RESID 15 (L): CA 54.170 54.170 54.828 -0.658 RESID 15 (L): CB 40.694 40.694 42.015 -1.321 RESID 15 (L): H 7.942 7.942 7.692 0.250 RESID 16 (N): N 116.887 116.887 115.594 1.293 RESID 16 (N): HA 4.534 4.534 4.548 -0.015 RESID 16 (N): C 175.668 175.668 175.258 0.410 RESID 16 (N): CA 53.920 53.920 53.615 0.305 RESID 16 (N): CB 36.858 36.858 37.692 -0.834 RESID 16 (N): H 7.561 7.561 7.843 -0.282 RESID 17 (L): N 114.676 114.676 119.216 -4.540 RESID 17 (L): HA 4.070 4.070 4.345 -0.275 RESID 17 (L): C 178.415 178.415 178.264 0.151 RESID 17 (L): CA 55.744 55.744 55.548 0.196 RESID 17 (L): CB 43.276 43.276 41.940 1.336 RESID 17 (L): H 8.233 8.233 7.965 0.268 RESID 18 (G): N 109.665 109.665 107.622 2.043 RESID 18 (G): CA 46.305 46.305 46.620 -0.315 RESID 18 (G): H 8.678 8.678 7.943 0.735 RESID 19 (E): HA 4.128 4.128 4.208 -0.080 RESID 19 (E): C 178.328 178.328 178.073 0.255 RESID 19 (E): CA 58.264 58.264 57.384 0.880 RESID 19 (E): CB 29.080 29.080 29.432 -0.352 RESID 20 (R): N 118.936 118.936 120.525 -1.589 RESID 20 (R): HA 4.175 4.175 4.093 0.082 RESID 20 (R): C 178.912 178.912 177.611 1.301 RESID 20 (R): CA 58.237 58.237 58.411 -0.174 RESID 20 (R): CB 30.056 30.056 30.275 -0.219 RESID 20 (R): H 7.979 7.979 7.845 0.134 RESID 21 (K): N 119.087 119.087 115.183 3.904 RESID 21 (K): HA 3.748 3.748 4.127 -0.379 RESID 21 (K): C 176.559 176.559 178.695 -2.136 RESID 21 (K): CA 59.098 59.098 58.806 0.292 RESID 21 (K): CB 31.981 31.981 31.950 0.032 RESID 21 (K): H 7.719 7.719 7.786 -0.067 RESID 22 (H): N 115.571 115.571 117.657 -2.086 RESID 22 (H): HA 4.428 4.428 4.658 -0.230 RESID 22 (H): C 176.288 176.288 175.618 0.670 RESID 22 (H): CA 57.784 57.784 57.779 0.005 RESID 22 (H): CB 30.470 30.470 31.004 -0.534 RESID 22 (H): H 7.124 7.124 7.700 -0.577 RESID 23 (T): N 107.890 107.890 113.330 -5.440 RESID 23 (T): HA 4.355 4.355 4.291 0.064 RESID 23 (T): C 174.650 174.650 174.033 0.617 RESID 23 (T): CA 61.627 61.627 61.728 -0.101 RESID 23 (T): CB 69.475 69.475 68.817 0.658 RESID 23 (T): H 7.441 7.441 7.634 -0.193 RESID 24 (L): N 121.435 121.435 117.934 3.501 RESID 24 (L): HA 4.623 4.623 4.766 -0.143 RESID 24 (L): C 176.537 176.537 175.218 1.319 RESID 24 (L): CA 54.590 54.590 53.167 1.423 RESID 24 (L): CB 43.117 43.117 43.890 -0.773 RESID 24 (L): H 7.059 7.059 7.109 -0.050 RESID 25 (T): N 116.104 116.104 112.978 3.126 RESID 25 (T): HA 4.605 4.605 4.566 0.039 RESID 25 (T): C 175.526 175.526 176.248 -0.722 RESID 25 (T): CA 59.878 59.878 60.100 -0.222 RESID 25 (T): CB 71.752 71.752 70.695 1.057 RESID 25 (T): H 9.432 9.432 7.945 1.487 RESID 26 (A): N 122.234 122.234 122.746 -0.512 RESID 26 (A): HA 3.809 3.809 4.143 -0.334 RESID 26 (A): CA 55.593 55.593 54.843 0.750 RESID 26 (A): CB 18.654 18.654 18.198 0.456 RESID 26 (A): H 9.142 9.142 8.542 0.600 RESID 27 (S): HA 4.448 4.448 4.380 0.068 RESID 27 (S): C 174.637 174.637 174.789 -0.152 RESID 27 (S): CA 58.348 58.348 58.863 -0.515 RESID 27 (S): CB 63.704 63.704 62.880 0.824 RESID 28 (S): N 122.032 122.032 118.049 3.983 RESID 28 (S): HA 4.269 4.269 4.471 -0.202 RESID 28 (S): C 172.904 172.904 173.672 -0.768 RESID 28 (S): CA 60.846 60.846 58.655 2.191 RESID 28 (S): CB 63.063 63.063 64.267 -1.204 RESID 28 (S): H 8.157 8.157 7.469 0.688 RESID 29 (V): N 127.079 127.079 125.814 1.265 RESID 29 (V): HA 4.342 4.342 4.182 0.160 RESID 29 (V): C 176.612 176.612 175.736 0.876 RESID 29 (V): CA 62.448 62.448 63.052 -0.604 RESID 29 (V): CB 32.225 32.225 32.703 -0.478 RESID 29 (V): H 8.505 8.505 8.675 -0.170 RESID 30 (L): N 126.014 126.014 125.223 0.791 RESID 30 (L): HA 4.795 4.795 4.678 0.117 RESID 30 (L): C 176.569 176.569 176.692 -0.123 RESID 30 (L): CA 54.532 54.532 55.473 -0.941 RESID 30 (L): CB 41.004 41.004 43.037 -2.033 RESID 30 (L): H 7.954 7.954 8.433 -0.479 RESID 31 (L): N 122.601 122.601 120.550 2.051 RESID 31 (L): HA 4.086 4.086 4.079 0.007 RESID 31 (L): C 177.683 177.683 177.705 -0.022 RESID 31 (L): CA 57.374 57.374 56.591 0.783 RESID 31 (L): CB 41.819 41.819 42.353 -0.534 RESID 31 (L): H 7.777 7.777 8.006 -0.229 RESID 32 (G): N 114.941 114.941 115.152 -0.211 RESID 32 (G): C 173.612 173.612 173.951 -0.339 RESID 32 (G): CA 45.558 45.558 45.758 -0.200 RESID 32 (G): H 9.121 9.121 9.165 -0.044 RESID 33 (N): N 117.901 117.901 119.761 -1.860 RESID 33 (N): HA 4.930 4.930 4.791 0.139 RESID 33 (N): C 174.458 174.458 176.077 -1.619 RESID 33 (N): CA 53.819 53.819 53.736 0.083 RESID 33 (N): CB 41.547 41.547 39.802 1.745 RESID 33 (N): H 7.789 7.789 7.745 0.044 RESID 34 (I): N 120.163 120.163 123.451 -3.288 RESID 34 (I): HA 4.537 4.537 4.274 0.263 RESID 34 (I): CA 58.001 58.001 58.677 -0.676 RESID 34 (I): CB 38.093 38.093 36.487 1.606 RESID 34 (I): H 7.703 7.703 8.071 -0.368 RESID 35 (P): HA 4.173 4.173 4.440 -0.267 RESID 35 (P): C 177.969 177.969 176.559 1.410 RESID 35 (P): CA 65.276 65.276 64.191 1.085 RESID 35 (P): CB 31.934 31.934 31.969 -0.035 RESID 36 (E): N 116.701 116.701 116.816 -0.115 RESID 36 (E): HA 3.972 3.972 4.407 -0.435 RESID 36 (E): C 176.612 176.612 175.817 0.795 RESID 36 (E): CA 59.347 59.347 55.730 3.617 RESID 36 (E): CB 29.832 29.832 29.690 0.142 RESID 36 (E): H 9.581 9.581 8.559 1.022 RESID 37 (L): N 121.189 121.189 124.082 -2.893 RESID 37 (L): HA 4.312 4.312 4.416 -0.104 RESID 37 (L): C 173.353 173.353 175.525 -2.172 RESID 37 (L): CA 53.278 53.278 54.682 -1.404 RESID 37 (L): CB 40.999 40.999 40.414 0.585 RESID 37 (L): H 7.560 7.560 7.287 0.273 RESID 38 (D): N 126.468 126.468 124.232 2.236 RESID 38 (D): HA 4.715 4.715 4.766 -0.051 RESID 38 (D): C 175.828 175.828 176.856 -1.028 RESID 38 (D): CA 51.920 51.920 53.250 -1.330 RESID 38 (D): CB 41.556 41.556 44.404 -2.848 RESID 38 (D): H 7.527 7.527 7.570 -0.043 RESID 39 (S): N 113.128 113.128 115.765 -2.637 RESID 39 (S): HA 4.019 4.019 4.195 -0.176 RESID 39 (S): C 175.854 175.854 176.845 -0.991 RESID 39 (S): CA 61.276 61.276 61.638 -0.362 RESID 39 (S): CB 65.520 65.520 62.947 2.573 RESID 39 (S): H 8.623 8.623 8.524 0.099 RESID 40 (M): N 121.706 121.706 119.267 2.439 RESID 40 (M): HA 4.303 4.303 4.332 -0.029 RESID 40 (M): C 177.755 177.755 177.920 -0.165 RESID 40 (M): CA 57.714 57.714 56.561 1.153 RESID 40 (M): CB 32.386 32.386 31.413 0.973 RESID 40 (M): H 7.802 7.802 8.527 -0.725 RESID 41 (A): N 124.277 124.277 121.747 2.530 RESID 41 (A): HA 4.171 4.171 4.182 -0.011 RESID 41 (A): C 179.893 179.893 179.707 0.186 RESID 41 (A): CA 55.101 55.101 54.765 0.336 RESID 41 (A): CB 19.656 19.656 17.631 2.025 RESID 41 (A): H 8.295 8.295 8.280 0.015 RESID 42 (V): N 118.186 118.186 115.975 2.211 RESID 42 (V): HA 2.993 2.993 3.447 -0.454 RESID 42 (V): C 177.327 177.327 177.370 -0.043 RESID 42 (V): CA 67.312 67.312 65.886 1.426 RESID 42 (V): CB 31.192 31.192 31.437 -0.245 RESID 42 (V): H 8.019 8.019 7.788 0.231 RESID 43 (V): N 118.361 118.361 120.987 -2.626 RESID 43 (V): HA 3.564 3.564 3.527 0.037 RESID 43 (V): C 178.520 178.520 178.075 0.445 RESID 43 (V): CA 66.557 66.557 66.641 -0.084 RESID 43 (V): CB 31.500 31.500 31.037 0.463 RESID 43 (V): H 6.942 6.942 7.385 -0.443 RESID 44 (N): N 119.476 119.476 118.315 1.161 RESID 44 (N): HA 4.562 4.562 4.498 0.064 RESID 44 (N): C 178.760 178.760 178.044 0.716 RESID 44 (N): CA 55.836 55.836 56.237 -0.401 RESID 44 (N): CB 37.807 37.807 38.428 -0.621 RESID 44 (N): H 7.789 7.789 8.069 -0.280 RESID 45 (V): N 124.029 124.029 116.697 7.332 RESID 45 (V): HA 3.618 3.618 3.921 -0.303 RESID 45 (V): C 177.100 177.100 177.858 -0.758 RESID 45 (V): CA 67.366 67.366 65.947 1.419 RESID 45 (V): CB 31.460 31.460 31.599 -0.139 RESID 45 (V): H 9.055 9.055 7.619 1.436 RESID 46 (I): N 121.006 121.006 121.833 -0.827 RESID 46 (I): HA 3.788 3.788 3.795 -0.007 RESID 46 (I): C 177.871 177.871 177.993 -0.122 RESID 46 (I): CA 65.262 65.262 65.636 -0.374 RESID 46 (I): CB 36.167 36.167 37.489 -1.322 RESID 46 (I): H 8.509 8.509 7.807 0.702 RESID 47 (T): N 116.096 116.096 115.876 0.220 RESID 47 (T): HA 4.391 4.391 3.931 0.460 RESID 47 (T): C 176.365 176.365 176.322 0.043 RESID 47 (T): CA 66.256 66.256 66.725 -0.469 RESID 47 (T): CB 69.098 69.098 68.337 0.761 RESID 47 (T): H 8.512 8.512 7.933 0.579 RESID 48 (A): N 123.948 123.948 124.385 -0.437 RESID 48 (A): HA 4.303 4.303 4.212 0.091 RESID 48 (A): C 181.452 181.452 179.862 1.590 RESID 48 (A): CA 55.183 55.183 55.246 -0.063 RESID 48 (A): CB 19.422 19.422 18.225 1.197 RESID 48 (A): H 7.802 7.802 7.908 -0.106 RESID 49 (L): N 121.199 121.199 119.776 1.423 RESID 49 (L): HA 4.223 4.223 4.334 -0.111 RESID 49 (L): C 178.192 178.192 179.584 -1.392 RESID 49 (L): CA 58.561 58.561 58.669 -0.108 RESID 49 (L): CB 42.451 42.451 41.063 1.388 RESID 49 (L): H 8.802 8.802 8.269 0.533 RESID 50 (E): N 119.782 119.782 118.269 1.513 RESID 50 (E): HA 3.490 3.490 4.080 -0.590 RESID 50 (E): C 180.303 180.303 179.566 0.737 RESID 50 (E): CA 59.851 59.851 59.078 0.773 RESID 50 (E): CB 31.108 31.108 28.909 2.199 RESID 50 (E): H 8.762 8.762 7.988 0.774 RESID 51 (E): N 116.902 116.902 118.716 -1.814 RESID 51 (E): HA 4.052 4.052 4.084 -0.032 RESID 51 (E): C 178.334 178.334 178.978 -0.644 RESID 51 (E): CA 58.618 58.618 58.710 -0.092 RESID 51 (E): CB 30.082 30.082 29.382 0.700 RESID 51 (E): H 7.953 7.953 7.875 0.078 RESID 52 (Y): N 119.999 119.999 117.050 2.949 RESID 52 (Y): HA 3.882 3.882 4.300 -0.418 RESID 52 (Y): C 177.384 177.384 178.180 -0.796 RESID 52 (Y): CA 61.600 61.600 61.089 0.511 RESID 52 (Y): CB 39.645 39.645 38.640 1.005 RESID 52 (Y): H 8.078 8.078 8.111 -0.033 RESID 53 (F): N 113.650 113.650 114.973 -1.323 RESID 53 (F): HA 4.186 4.186 4.499 -0.313 RESID 53 (F): C 174.485 174.485 175.735 -1.250 RESID 53 (F): CA 59.244 59.244 59.641 -0.397 RESID 53 (F): CB 40.040 40.040 39.534 0.506 RESID 53 (F): H 8.244 8.244 8.144 0.100 RESID 54 (D): N 119.712 119.712 117.983 1.729 RESID 54 (D): HA 4.380 4.380 4.574 -0.194 RESID 54 (D): C 174.118 174.118 175.467 -1.349 RESID 54 (D): CA 54.863 54.863 55.592 -0.729 RESID 54 (D): CB 39.156 39.156 39.188 -0.032 RESID 54 (D): H 7.596 7.596 8.246 -0.650 RESID 55 (F): N 113.804 113.804 116.721 -2.917 RESID 55 (F): HA 5.075 5.075 5.008 0.067 RESID 55 (F): C 174.384 174.384 173.568 0.816 RESID 55 (F): CA 54.436 54.436 55.527 -1.091 RESID 55 (F): CB 40.630 40.630 40.669 -0.038 RESID 55 (F): H 7.725 7.725 8.101 -0.376 RESID 56 (S): N 114.319 114.319 114.913 -0.594 RESID 56 (S): HA 5.149 5.149 4.805 0.344 RESID 56 (S): C 174.100 174.100 173.120 0.980 RESID 56 (S): CA 56.800 56.800 56.608 0.192 RESID 56 (S): CB 65.011 65.011 63.688 1.323 RESID 56 (S): H 8.727 8.727 8.232 0.495 RESID 57 (V): N 128.316 128.316 128.224 0.092 RESID 57 (V): HA 4.244 4.244 3.762 0.482 RESID 57 (V): C 175.637 175.637 175.234 0.403 RESID 57 (V): CA 61.754 61.754 63.275 -1.521 RESID 57 (V): CB 32.873 32.873 31.904 0.969 RESID 57 (V): H 10.222 10.222 7.998 2.224 RESID 58 (D): N 130.058 130.058 126.499 3.559 RESID 58 (D): HA 4.846 4.846 4.529 0.317 RESID 58 (D): C 177.205 177.205 176.739 0.466 RESID 58 (D): CA 53.476 53.476 54.106 -0.630 RESID 58 (D): CB 42.665 42.665 43.570 -0.905 RESID 58 (D): H 9.396 9.396 8.101 1.295 RESID 59 (D): N 122.564 122.564 123.576 -1.012 RESID 59 (D): HA 4.280 4.280 4.343 -0.063 RESID 59 (D): C 177.291 177.291 177.692 -0.401 RESID 59 (D): CA 57.460 57.460 56.977 0.483 RESID 59 (D): CB 40.730 40.730 41.030 -0.300 RESID 59 (D): H 8.696 8.696 8.706 -0.010 RESID 60 (D): N 115.817 115.817 119.042 -3.225 RESID 60 (D): HA 4.559 4.559 4.518 0.041 RESID 60 (D): C 176.939 176.939 177.120 -0.181 RESID 60 (D): CA 54.861 54.861 56.104 -1.243 RESID 60 (D): CB 40.415 40.415 40.860 -0.445 RESID 60 (D): H 8.460 8.460 8.171 0.289 RESID 61 (E): N 118.478 118.478 116.224 2.254 RESID 61 (E): HA 4.301 4.301 4.429 -0.128 RESID 61 (E): C 175.841 175.841 175.492 0.349 RESID 61 (E): CA 57.304 57.304 56.413 0.892 RESID 61 (E): CB 31.491 31.491 30.419 1.072 RESID 61 (E): H 7.903 7.903 7.629 0.274 RESID 62 (I): N 117.759 117.759 122.398 -4.639 RESID 62 (I): HA 4.165 4.165 3.871 0.294 RESID 62 (I): C 174.069 174.069 175.021 -0.952 RESID 62 (I): CA 59.494 59.494 61.808 -2.314 RESID 62 (I): CB 39.135 39.135 37.667 1.468 RESID 62 (I): H 7.396 7.396 7.286 0.110 RESID 63 (S): N 119.980 119.980 122.575 -2.595 RESID 63 (S): HA 4.789 4.789 4.674 0.115 RESID 63 (S): CA 56.772 56.772 56.913 -0.140 RESID 63 (S): CB 66.916 66.916 65.864 1.052 RESID 63 (S): H 8.384 8.384 8.397 -0.013 RESID 64 (A): HA 4.027 4.027 4.260 -0.233 RESID 64 (A): C 180.211 180.211 179.680 0.531 RESID 64 (A): CA 55.501 55.501 54.849 0.652 RESID 64 (A): CB 18.010 18.010 18.494 -0.484 RESID 65 (Q): N 116.123 116.123 113.870 2.253 RESID 65 (Q): HA 4.065 4.065 4.237 -0.172 RESID 65 (Q): C 178.564 178.564 177.061 1.503 RESID 65 (Q): CA 58.739 58.739 57.422 1.317 RESID 65 (Q): CB 28.443 28.443 27.483 0.960 RESID 65 (Q): H 7.990 7.990 8.582 -0.592 RESID 66 (T): N 119.153 119.153 115.435 3.718 RESID 66 (T): HA 3.631 3.631 4.253 -0.622 RESID 66 (T): C 174.748 174.748 174.966 -0.218 RESID 66 (T): CA 66.591 66.591 65.041 1.550 RESID 66 (T): CB 68.702 68.702 68.972 -0.270 RESID 66 (T): H 7.738 7.738 7.440 0.298 RESID 67 (F): N 115.088 115.088 117.515 -2.427 RESID 67 (F): HA 4.237 4.237 4.728 -0.491 RESID 67 (F): C 173.600 173.600 176.198 -2.598 RESID 67 (F): CA 57.522 57.522 57.141 0.382 RESID 67 (F): CB 39.706 39.706 39.410 0.296 RESID 67 (F): H 7.180 7.180 7.638 -0.458 RESID 68 (E): N 122.222 122.222 119.425 2.797 RESID 68 (E): HA 4.167 4.167 4.121 0.046 RESID 68 (E): C 178.581 178.581 177.052 1.529 RESID 68 (E): CA 60.726 60.726 59.194 1.532 RESID 68 (E): CB 30.748 30.748 29.982 0.766 RESID 68 (E): H 7.421 7.421 7.966 -0.545 RESID 69 (T): N 106.383 106.383 108.587 -2.204 RESID 69 (T): HA 5.477 5.477 4.803 0.674 RESID 69 (T): C 174.775 174.775 174.397 0.378 RESID 69 (T): CA 58.798 58.798 59.514 -0.716 RESID 69 (T): CB 74.841 74.841 72.908 1.933 RESID 69 (T): H 8.534 8.534 7.398 1.136 RESID 70 (L): N 120.326 120.326 122.805 -2.479 RESID 70 (L): HA 4.143 4.143 4.113 0.030 RESID 70 (L): C 178.174 178.174 178.140 0.034 RESID 70 (L): CA 58.266 58.266 57.771 0.495 RESID 70 (L): CB 40.870 40.870 42.009 -1.139 RESID 70 (L): H 7.991 7.991 8.457 -0.466 RESID 71 (G): N 106.588 106.588 105.046 1.542 RESID 71 (G): C 175.300 175.300 176.008 -0.708 RESID 71 (G): CA 47.337 47.337 47.383 -0.046 RESID 71 (G): H 9.019 9.019 8.330 0.689 RESID 72 (S): N 120.200 120.200 118.517 1.683 RESID 72 (S): HA 4.090 4.090 4.183 -0.093 RESID 72 (S): C 177.631 177.631 176.370 1.261 RESID 72 (S): CA 62.329 62.329 61.939 0.390 RESID 72 (S): H 8.709 8.709 7.425 1.284 RESID 73 (L): N 129.169 129.169 121.749 7.420 RESID 73 (L): HA 4.240 4.240 3.998 0.242 RESID 73 (L): C 176.439 176.439 179.115 -2.676 RESID 73 (L): CA 57.802 57.802 57.179 0.623 RESID 73 (L): CB 41.859 41.859 40.027 1.832 RESID 73 (L): H 7.800 7.800 7.396 0.404 RESID 74 (A): N 121.721 121.721 122.348 -0.627 RESID 74 (A): HA 3.989 3.989 3.908 0.081 RESID 74 (A): C 180.456 180.456 179.832 0.624 RESID 74 (A): CA 55.702 55.702 55.224 0.478 RESID 74 (A): CB 17.716 17.716 18.299 -0.583 RESID 74 (A): H 8.612 8.612 8.084 0.528 RESID 75 (L): N 122.095 122.095 118.909 3.186 RESID 75 (L): HA 4.057 4.057 3.867 0.190 RESID 75 (L): C 178.805 178.805 179.173 -0.368 RESID 75 (L): CA 57.769 57.769 57.267 0.502 RESID 75 (L): CB 41.822 41.822 40.396 1.426 RESID 75 (L): H 8.777 8.777 7.812 0.965 RESID 76 (F): N 122.741 122.741 118.106 4.635 RESID 76 (F): HA 4.262 4.262 4.005 0.257 RESID 76 (F): C 176.878 176.878 178.603 -1.725 RESID 76 (F): CA 61.232 61.232 62.205 -0.973 RESID 76 (F): CB 38.549 38.549 38.440 0.109 RESID 76 (F): H 7.889 7.889 7.748 0.141 RESID 77 (V): N 119.641 119.641 114.951 4.690 RESID 77 (V): HA 2.778 2.778 3.437 -0.659 RESID 77 (V): C 176.414 176.414 177.446 -1.032 RESID 77 (V): CA 66.968 66.968 65.879 1.089 RESID 77 (V): CB 31.186 31.186 30.977 0.209 RESID 77 (V): H 7.599 7.599 8.364 -0.765 RESID 78 (E): N 118.850 118.850 122.124 -3.274 RESID 78 (E): HA 3.773 3.773 4.166 -0.393 RESID 78 (E): C 179.007 179.007 179.048 -0.041 RESID 78 (E): CA 59.540 59.540 59.459 0.081 RESID 78 (E): CB 29.778 29.778 29.055 0.723 RESID 78 (E): H 7.740 7.740 8.047 -0.307 RESID 79 (H): N 120.328 120.328 116.173 4.155 RESID 79 (H): HA 4.201 4.201 4.443 -0.242 RESID 79 (H): C 178.242 178.242 177.757 0.485 RESID 79 (H): CA 59.238 59.238 57.563 1.675 RESID 79 (H): CB 29.938 29.938 29.973 -0.035 RESID 79 (H): H 8.354 8.354 7.529 0.825 RESID 80 (K): N 121.044 121.044 119.238 1.806 RESID 80 (K): HA 3.567 3.567 4.232 -0.665 RESID 80 (K): C 179.199 179.199 178.709 0.490 RESID 80 (K): CA 56.987 56.987 58.063 -1.076 RESID 80 (K): CB 30.176 30.176 32.469 -2.293 RESID 80 (K): H 7.908 7.908 7.744 0.164 RESID 81 (L): N 118.698 118.698 119.620 -0.922 RESID 81 (L): HA 4.158 4.158 4.241 -0.083 RESID 81 (L): C 178.593 178.593 178.595 -0.002 RESID 81 (L): CA 56.396 56.396 55.911 0.485 RESID 81 (L): CB 42.309 42.309 40.029 2.280 RESID 81 (L): H 7.784 7.784 7.995 -0.211 RESID 82 (S): N 114.826 114.826 114.385 0.441 RESID 82 (S): HA 4.358 4.358 4.314 0.044 RESID 82 (S): C 174.810 174.810 175.231 -0.421 RESID 82 (S): CA 59.567 59.567 60.356 -0.789 RESID 82 (S): CB 63.859 63.859 63.353 0.506 RESID 82 (S): H 7.738 7.738 7.906 -0.168 N HA C CA CB H RESID 3 (H): -3.581 0.505 -1.943 -2.165 0.700 -0.164 RESID 4 (L): 2.313 -0.426 -0.668 1.688 1.024 -0.620 RESID 5 (E): -2.061 -0.007 0.062 0.390 -0.036 0.942 RESID 6 (A): 0.330 0.008 0.525 0.494 0.677 -0.011 RESID 7 (V): -2.638 -0.252 -0.615 -0.402 -0.209 0.308 RESID 8 (R): 2.238 -0.328 -0.584 1.144 1.295 0.559 RESID 9 (N): -0.393 -0.239 0.591 0.270 -0.591 0.277 RESID 10 (I): 3.185 0.345 0.026 -0.106 0.773 0.400 RESID 11 (L): 0.139 -0.327 -0.379 0.162 0.783 0.400 RESID 12 (G): -2.029 ----- -0.152 0.882 ----- 0.116 RESID 13 (D): 0.017 0.041 0.734 0.088 -0.163 0.312 RESID 14 (V): 0.900 -0.149 -0.063 -0.085 0.111 0.675 RESID 15 (L): -1.439 0.043 -0.558 -0.658 -1.321 0.250 RESID 16 (N): 1.293 -0.015 0.410 0.305 -0.834 -0.282 RESID 17 (L): -4.540 -0.275 0.151 0.196 1.336 0.268 RESID 18 (G): 2.043 ----- ----- -0.315 ----- 0.735 RESID 19 (E): ----- -0.080 0.255 0.880 -0.352 ----- RESID 20 (R): -1.589 0.082 1.301 -0.174 -0.219 0.134 RESID 21 (K): 3.904 -0.379 -2.136 0.292 0.032 -0.067 RESID 22 (H): -2.086 -0.230 0.670 0.005 -0.534 -0.577 RESID 23 (T): -5.440 0.064 0.617 -0.101 0.658 -0.193 RESID 24 (L): 3.501 -0.143 1.319 1.423 -0.773 -0.050 RESID 25 (T): 3.126 0.039 -0.722 -0.222 1.057 1.487 RESID 26 (A): -0.512 -0.334 ----- 0.750 0.456 0.600 RESID 27 (S): ----- 0.068 -0.152 -0.515 0.824 ----- RESID 28 (S): 3.983 -0.202 -0.768 2.191 -1.204 0.688 RESID 29 (V): 1.265 0.160 0.876 -0.604 -0.478 -0.170 RESID 30 (L): 0.791 0.117 -0.123 -0.941 -2.033 -0.479 RESID 31 (L): 2.051 0.007 -0.022 0.783 -0.534 -0.229 RESID 32 (G): -0.211 ----- -0.339 -0.200 ----- -0.044 RESID 33 (N): -1.860 0.139 -1.619 0.083 1.745 0.044 RESID 34 (I): -3.288 0.263 ----- -0.676 1.606 -0.368 RESID 35 (P): ----- -0.267 1.410 1.085 -0.035 ----- RESID 36 (E): -0.115 -0.435 0.795 3.617 0.142 1.022 RESID 37 (L): -2.893 -0.104 -2.172 -1.404 0.585 0.273 RESID 38 (D): 2.236 -0.051 -1.028 -1.330 -2.848 -0.043 RESID 39 (S): -2.637 -0.176 -0.991 -0.362 2.573 0.099 RESID 40 (M): 2.439 -0.029 -0.165 1.153 0.973 -0.725 RESID 41 (A): 2.530 -0.011 0.186 0.336 2.025 0.015 RESID 42 (V): 2.211 -0.454 -0.043 1.426 -0.245 0.231 RESID 43 (V): -2.626 0.037 0.445 -0.084 0.463 -0.443 RESID 44 (N): 1.161 0.064 0.716 -0.401 -0.621 -0.280 RESID 45 (V): 7.332 -0.303 -0.758 1.419 -0.139 1.436 RESID 46 (I): -0.827 -0.007 -0.122 -0.374 -1.322 0.702 RESID 47 (T): 0.220 0.460 0.043 -0.469 0.761 0.579 RESID 48 (A): -0.437 0.091 1.590 -0.063 1.197 -0.106 RESID 49 (L): 1.423 -0.111 -1.392 -0.108 1.388 0.533 RESID 50 (E): 1.513 -0.590 0.737 0.773 2.199 0.774 RESID 51 (E): -1.814 -0.032 -0.644 -0.092 0.700 0.078 RESID 52 (Y): 2.949 -0.418 -0.796 0.511 1.005 -0.033 RESID 53 (F): -1.323 -0.313 -1.250 -0.397 0.506 0.100 RESID 54 (D): 1.729 -0.194 -1.349 -0.729 -0.032 -0.650 RESID 55 (F): -2.917 0.067 0.816 -1.091 -0.038 -0.376 RESID 56 (S): -0.594 0.344 0.980 0.192 1.323 0.495 RESID 57 (V): 0.092 0.482 0.403 -1.521 0.969 2.224 RESID 58 (D): 3.559 0.317 0.466 -0.630 -0.905 1.295 RESID 59 (D): -1.012 -0.063 -0.401 0.483 -0.300 -0.010 RESID 60 (D): -3.225 0.041 -0.181 -1.243 -0.445 0.289 RESID 61 (E): 2.254 -0.128 0.349 0.892 1.072 0.274 RESID 62 (I): -4.639 0.294 -0.952 -2.314 1.468 0.110 RESID 63 (S): -2.595 0.115 ----- -0.140 1.052 -0.013 RESID 64 (A): ----- -0.233 0.531 0.652 -0.484 ----- RESID 65 (Q): 2.253 -0.172 1.503 1.317 0.960 -0.592 RESID 66 (T): 3.718 -0.622 -0.218 1.550 -0.270 0.298 RESID 67 (F): -2.427 -0.491 -2.598 0.382 0.296 -0.458 RESID 68 (E): 2.797 0.046 1.529 1.532 0.766 -0.545 RESID 69 (T): -2.204 0.674 0.378 -0.716 1.933 1.136 RESID 70 (L): -2.479 0.030 0.034 0.495 -1.139 -0.466 RESID 71 (G): 1.542 ----- -0.708 -0.046 ----- 0.689 RESID 72 (S): 1.683 -0.093 1.261 0.390 ----- 1.284 RESID 73 (L): 7.420 0.242 -2.676 0.623 1.832 0.404 RESID 74 (A): -0.627 0.081 0.624 0.478 -0.583 0.528 RESID 75 (L): 3.186 0.190 -0.368 0.502 1.426 0.965 RESID 76 (F): 4.635 0.257 -1.725 -0.973 0.109 0.141 RESID 77 (V): 4.690 -0.659 -1.032 1.089 0.209 -0.765 RESID 78 (E): -3.274 -0.393 -0.041 0.081 0.723 -0.307 RESID 79 (H): 4.155 -0.242 0.485 1.675 -0.035 0.825 RESID 80 (K): 1.806 -0.665 0.490 -1.076 -2.293 0.164 RESID 81 (L): -0.922 -0.083 -0.002 0.485 2.280 -0.211 RESID 82 (S): 0.441 0.044 -0.421 -0.789 0.506 -0.168 DATA CS_STAT_INFO N RMS: 2.725 ppm Count: 77 Average Difference: -0.359 +/- 2.719 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 85 Average Difference: 0.044 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.954 ppm Count: 77 Average Difference: 0.127 +/- 0.952 ppm DATA CS_STAT_INFO CA RMS: 0.976 ppm Count: 81 Average Difference: -0.160 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 1.091 ppm Count: 76 Average Difference: -0.301 +/- 1.056 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 77 Average Difference: -0.195 +/- 0.581 ppm