For BMRB entry 25067: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.120 4.120 4.718 -0.598 RESID 2 (A): CA 52.161 52.161 52.518 -0.357 RESID 2 (A): CB 19.392 19.392 20.578 -1.186 RESID 4 (K): HA 4.378 4.378 4.491 -0.113 RESID 4 (K): C 176.563 176.563 176.551 0.012 RESID 4 (K): CA 56.384 56.384 56.892 -0.508 RESID 4 (K): CB 33.156 33.156 32.639 0.516 RESID 5 (E): N 122.511 122.511 118.246 4.265 RESID 5 (E): HA 4.377 4.377 4.339 0.038 RESID 5 (E): C 176.099 176.099 176.935 -0.836 RESID 5 (E): CA 56.384 56.384 55.893 0.491 RESID 5 (E): CB 29.803 29.803 29.245 0.558 RESID 5 (E): H 8.601 8.601 7.831 0.770 RESID 6 (L): N 124.063 124.063 127.910 -3.847 RESID 6 (L): HA 4.399 4.399 4.372 0.027 RESID 6 (L): C 175.082 175.082 176.317 -1.235 RESID 6 (L): CA 54.725 54.725 54.358 0.367 RESID 6 (L): CB 42.213 42.213 41.417 0.796 RESID 6 (L): H 8.409 8.409 8.962 -0.553 RESID 7 (R): N 122.244 122.244 126.238 -3.994 RESID 7 (R): HA 4.445 4.445 4.285 0.160 RESID 7 (R): C 174.768 174.768 174.787 -0.019 RESID 7 (R): CA 54.690 54.690 55.216 -0.526 RESID 7 (R): CB 32.090 32.090 31.053 1.037 RESID 7 (R): H 8.016 8.016 8.118 -0.102 RESID 8 (V): N 123.767 123.767 127.108 -3.341 RESID 8 (V): HA 4.292 4.292 4.403 -0.111 RESID 8 (V): C 173.562 173.562 173.984 -0.422 RESID 8 (V): CA 60.842 60.842 61.459 -0.617 RESID 8 (V): CB 34.184 34.184 32.553 1.631 RESID 8 (V): H 8.659 8.659 8.154 0.505 RESID 9 (E): N 127.779 127.779 128.958 -1.179 RESID 9 (E): HA 4.890 4.890 5.024 -0.134 RESID 9 (E): C 175.446 175.446 175.343 0.103 RESID 9 (E): CA 55.483 55.483 54.121 1.362 RESID 9 (E): CB 30.750 30.750 31.851 -1.101 RESID 9 (E): H 8.513 8.513 8.643 -0.130 RESID 10 (I): N 127.770 127.770 127.988 -0.218 RESID 10 (I): HA 4.900 4.900 4.340 0.560 RESID 10 (I): C 174.981 174.981 175.578 -0.597 RESID 10 (I): CA 58.424 58.424 59.706 -1.282 RESID 10 (I): CB 38.645 38.645 37.769 0.876 RESID 10 (I): H 9.199 9.199 8.440 0.759 RESID 11 (K): N 125.866 125.866 128.613 -2.747 RESID 11 (K): HA 5.438 5.438 5.184 0.254 RESID 11 (K): C 175.835 175.835 175.438 0.397 RESID 11 (K): CA 54.817 54.817 53.961 0.857 RESID 11 (K): CB 35.060 35.060 33.052 2.008 RESID 11 (K): H 9.257 9.257 9.013 0.244 RESID 12 (I): N 121.799 121.799 126.506 -4.707 RESID 12 (I): HA 5.299 5.299 4.366 0.933 RESID 12 (I): C 175.132 175.132 174.283 0.849 RESID 12 (I): CA 59.134 59.134 58.615 0.519 RESID 12 (I): CB 39.666 39.666 37.853 1.813 RESID 12 (I): H 9.075 9.075 8.087 0.988 RESID 13 (D): N 129.263 129.263 127.959 1.304 RESID 13 (D): HA 5.209 5.209 4.750 0.459 RESID 13 (D): C 175.898 175.898 175.342 0.556 RESID 13 (D): CA 52.731 52.731 53.655 -0.924 RESID 13 (D): CB 43.750 43.750 41.973 1.777 RESID 13 (D): H 9.415 9.415 8.306 1.109 RESID 14 (C): N 122.767 122.767 125.325 -2.558 RESID 14 (C): HA 4.932 4.932 4.655 0.277 RESID 14 (C): C 174.228 174.228 174.696 -0.468 RESID 14 (C): CA 58.269 58.269 57.774 0.495 RESID 14 (C): CB 28.447 28.447 25.992 2.455 RESID 14 (C): H 9.274 9.274 8.419 0.855 RESID 15 (G): N 110.606 110.606 111.680 -1.074 RESID 15 (G): C 173.986 173.986 173.600 0.386 RESID 15 (G): CA 45.892 45.892 45.310 0.582 RESID 15 (G): H 8.919 8.919 8.178 0.741 RESID 16 (N): HA 4.796 4.796 4.547 0.249 RESID 16 (N): C 175.157 175.157 174.986 0.171 RESID 16 (N): CA 53.181 53.181 53.506 -0.325 RESID 16 (N): CB 38.955 38.955 38.575 0.380 RESID 17 (D): N 118.767 118.767 124.289 -5.522 RESID 17 (D): HA 4.589 4.589 4.580 0.009 RESID 17 (D): C 175.493 175.493 176.710 -1.217 RESID 17 (D): CA 54.533 54.533 54.916 -0.383 RESID 17 (D): CB 40.992 40.992 41.714 -0.722 RESID 17 (D): H 8.409 8.409 8.703 -0.294 RESID 18 (D): N 119.912 119.912 119.660 0.252 RESID 18 (D): HA 4.606 4.606 4.605 0.001 RESID 18 (D): C 175.870 175.870 176.333 -0.463 RESID 18 (D): CA 54.242 54.242 54.833 -0.591 RESID 18 (D): CB 41.116 41.116 41.516 -0.400 RESID 18 (D): H 8.291 8.291 8.362 -0.071 RESID 19 (K): N 120.828 120.828 119.432 1.396 RESID 19 (K): HA 4.439 4.439 4.376 0.063 RESID 19 (K): C 176.121 176.121 174.404 1.717 RESID 19 (K): CA 55.646 55.646 55.622 0.024 RESID 19 (K): CB 33.015 33.015 34.555 -1.540 RESID 19 (K): H 8.140 8.140 7.722 0.418 RESID 20 (E): N 123.292 123.292 123.681 -0.389 RESID 20 (E): HA 4.540 4.540 4.241 0.299 RESID 20 (E): C 176.413 176.413 176.407 0.006 RESID 20 (E): CA 56.518 56.518 56.590 -0.072 RESID 20 (E): CB 30.543 30.543 29.864 0.679 RESID 20 (E): H 8.645 8.645 8.577 0.068 RESID 21 (T): N 119.747 119.747 115.735 4.012 RESID 21 (T): HA 4.517 4.517 4.367 0.150 RESID 21 (T): C 173.148 173.148 174.181 -1.033 RESID 21 (T): CA 61.989 61.989 60.350 1.639 RESID 21 (T): CB 70.485 70.485 68.983 1.502 RESID 21 (T): H 8.589 8.589 8.173 0.416 RESID 22 (T): N 119.539 119.539 118.262 1.277 RESID 22 (T): HA 5.342 5.342 5.025 0.317 RESID 22 (T): C 173.148 173.148 173.568 -0.420 RESID 22 (T): CA 60.977 60.977 60.164 0.813 RESID 22 (T): CB 70.490 70.490 69.898 0.592 RESID 22 (T): H 8.191 8.191 8.012 0.179 RESID 23 (Y): N 123.279 123.279 124.596 -1.317 RESID 23 (Y): HA 4.654 4.654 4.579 0.075 RESID 23 (Y): C 173.400 173.400 174.881 -1.481 RESID 23 (Y): CA 56.982 56.982 57.086 -0.104 RESID 23 (Y): CB 42.318 42.318 40.425 1.893 RESID 23 (Y): H 9.268 9.268 8.564 0.704 RESID 24 (D): N 121.837 121.837 125.962 -4.125 RESID 24 (D): HA 4.844 4.844 5.071 -0.227 RESID 24 (D): C 173.400 173.400 175.345 -1.945 RESID 24 (D): CA 53.469 53.469 54.132 -0.663 RESID 24 (D): CB 41.941 41.941 41.806 0.135 RESID 24 (D): H 8.484 8.484 8.602 -0.118 RESID 25 (L): N 126.268 126.268 119.739 6.529 RESID 25 (L): HA 4.100 4.100 4.766 -0.666 RESID 25 (L): C 174.677 174.677 173.744 0.933 RESID 25 (L): CA 52.733 52.733 53.611 -0.878 RESID 25 (L): CB 42.626 42.626 44.883 -2.257 RESID 25 (L): H 8.619 8.619 7.807 0.812 RESID 26 (Y): N 123.695 123.695 117.649 6.046 RESID 26 (Y): HA 4.635 4.635 5.385 -0.750 RESID 26 (Y): C 176.833 176.833 175.328 1.505 RESID 26 (Y): CA 56.282 56.282 56.399 -0.117 RESID 26 (Y): CB 38.143 38.143 41.913 -3.770 RESID 26 (Y): H 8.465 8.465 8.106 0.359 RESID 27 (F): N 119.951 119.951 120.923 -0.972 RESID 27 (F): HA 4.786 4.786 4.807 -0.021 RESID 27 (F): C 176.205 176.205 174.870 1.335 RESID 27 (F): CA 60.136 60.136 56.515 3.621 RESID 27 (F): CB 38.455 38.455 40.983 -2.528 RESID 27 (F): H 7.991 7.991 8.086 -0.095 RESID 28 (S): N 114.987 114.987 116.209 -1.222 RESID 28 (S): HA 4.455 4.455 4.589 -0.134 RESID 28 (S): C 174.517 174.517 174.336 0.181 RESID 28 (S): CA 59.489 59.489 58.677 0.812 RESID 28 (S): CB 62.828 62.828 64.603 -1.775 RESID 28 (S): H 8.508 8.508 8.568 -0.060 RESID 29 (K): N 123.721 123.721 123.184 0.537 RESID 29 (K): HA 4.653 4.653 4.541 0.112 RESID 29 (K): C 175.954 175.954 177.386 -1.432 RESID 29 (K): CA 54.695 54.695 54.538 0.157 RESID 29 (K): CB 31.548 31.548 32.942 -1.394 RESID 29 (K): H 7.723 7.723 8.165 -0.442 RESID 30 (A): HA 4.072 4.072 4.016 0.056 RESID 30 (A): CA 55.547 55.547 54.962 0.585 RESID 30 (A): CB 18.771 18.771 18.314 0.457 RESID 31 (E): N 117.703 117.703 118.528 -0.825 RESID 31 (E): HA 4.178 4.178 4.053 0.125 RESID 31 (E): C 179.251 179.251 178.750 0.501 RESID 31 (E): CA 59.596 59.596 59.318 0.278 RESID 31 (E): CB 28.599 28.599 29.120 -0.521 RESID 31 (E): H 9.034 9.034 8.957 0.077 RESID 32 (E): N 121.084 121.084 119.855 1.229 RESID 32 (E): HA 4.185 4.185 4.137 0.048 RESID 32 (E): C 179.251 179.251 178.495 0.756 RESID 32 (E): CA 59.217 59.217 58.966 0.251 RESID 32 (E): CB 29.331 29.331 29.340 -0.009 RESID 32 (E): H 8.046 8.046 8.402 -0.356 RESID 33 (A): N 122.906 122.906 122.568 0.338 RESID 33 (A): HA 4.090 4.090 3.463 0.627 RESID 33 (A): C 180.244 180.244 179.487 0.757 RESID 33 (A): CA 55.519 55.519 55.224 0.295 RESID 33 (A): CB 17.968 17.968 17.806 0.162 RESID 33 (A): H 8.383 8.383 7.793 0.590 RESID 34 (K): N 119.560 119.560 116.715 2.845 RESID 34 (K): HA 4.190 4.190 4.038 0.152 RESID 34 (K): C 179.198 179.198 178.959 0.239 RESID 34 (K): CA 59.481 59.481 59.663 -0.183 RESID 34 (K): CB 32.452 32.452 32.083 0.369 RESID 34 (K): H 7.885 7.885 7.925 -0.040 RESID 35 (E): N 121.053 121.053 120.630 0.423 RESID 35 (E): HA 4.181 4.181 4.188 -0.007 RESID 35 (E): C 179.288 179.288 179.211 0.077 RESID 35 (E): CA 59.391 59.391 59.089 0.302 RESID 35 (E): CB 29.344 29.344 29.624 -0.280 RESID 35 (E): H 8.042 8.042 7.543 0.499 RESID 36 (L): N 121.053 121.053 120.449 0.604 RESID 36 (L): HA 4.237 4.237 4.278 -0.041 RESID 36 (L): C 177.982 177.982 179.734 -1.752 RESID 36 (L): CA 57.737 57.737 57.266 0.471 RESID 36 (L): CB 41.941 41.941 41.033 0.908 RESID 36 (L): H 8.434 8.434 8.404 0.030 RESID 37 (L): N 120.035 120.035 121.309 -1.274 RESID 37 (L): HA 3.616 3.616 3.837 -0.221 RESID 37 (L): C 178.070 178.070 178.127 -0.057 RESID 37 (L): CA 59.549 59.549 58.982 0.567 RESID 37 (L): CB 42.148 42.148 41.757 0.391 RESID 37 (L): H 7.883 7.883 8.450 -0.567 RESID 38 (K): N 116.604 116.604 117.004 -0.400 RESID 38 (K): HA 3.796 3.796 3.986 -0.190 RESID 38 (K): C 178.246 178.246 179.033 -0.787 RESID 38 (K): CA 59.515 59.515 59.091 0.424 RESID 38 (K): CB 32.595 32.595 31.924 0.671 RESID 38 (K): H 7.102 7.102 7.668 -0.566 RESID 39 (K): N 118.823 118.823 120.972 -2.149 RESID 39 (K): HA 4.155 4.155 4.030 0.125 RESID 39 (K): C 179.464 179.464 178.890 0.574 RESID 39 (K): CA 59.126 59.126 59.623 -0.497 RESID 39 (K): CB 32.694 32.694 32.523 0.171 RESID 39 (K): H 7.752 7.752 7.360 0.392 RESID 40 (V): N 119.336 119.336 119.326 0.010 RESID 40 (V): HA 3.353 3.353 3.603 -0.250 RESID 40 (V): C 178.612 178.612 177.803 0.809 RESID 40 (V): CA 66.336 66.336 66.368 -0.032 RESID 40 (V): CB 31.152 31.152 31.532 -0.380 RESID 40 (V): H 8.925 8.925 8.144 0.781 RESID 41 (A): N 120.709 120.709 120.809 -0.100 RESID 41 (A): HA 3.895 3.895 3.988 -0.093 RESID 41 (A): C 179.163 179.163 179.799 -0.636 RESID 41 (A): CA 55.025 55.025 55.054 -0.029 RESID 41 (A): CB 18.695 18.695 18.196 0.499 RESID 41 (A): H 8.001 8.001 7.669 0.332 RESID 42 (E): N 117.330 117.330 118.988 -1.658 RESID 42 (E): HA 3.936 3.936 4.087 -0.151 RESID 42 (E): C 179.452 179.452 179.135 0.317 RESID 42 (E): CA 59.611 59.611 59.180 0.431 RESID 42 (E): CB 29.739 29.739 29.536 0.203 RESID 42 (E): H 8.197 8.197 7.731 0.466 RESID 43 (K): N 119.586 119.586 118.539 1.047 RESID 43 (K): HA 4.198 4.198 4.415 -0.217 RESID 43 (K): C 179.595 179.595 179.044 0.551 RESID 43 (K): CA 58.769 58.769 57.665 1.104 RESID 43 (K): CB 32.071 32.071 31.858 0.213 RESID 43 (K): H 8.119 8.119 7.906 0.213 RESID 44 (A): N 121.948 121.948 121.504 0.444 RESID 44 (A): HA 4.266 4.266 3.912 0.354 RESID 44 (A): C 178.937 178.937 178.603 0.334 RESID 44 (A): CA 54.990 54.990 55.023 -0.032 RESID 44 (A): CB 17.801 17.801 18.194 -0.393 RESID 44 (A): H 8.396 8.396 7.982 0.414 RESID 45 (A): N 118.814 118.814 120.176 -1.362 RESID 45 (A): HA 3.957 3.957 3.907 0.050 RESID 45 (A): C 178.887 178.887 179.251 -0.364 RESID 45 (A): CA 55.568 55.568 54.715 0.853 RESID 45 (A): CB 18.027 18.027 18.204 -0.177 RESID 45 (A): H 8.519 8.519 7.590 0.929 RESID 46 (D): N 116.930 116.930 117.717 -0.787 RESID 46 (D): HA 4.399 4.399 4.413 -0.014 RESID 46 (D): C 178.020 178.020 178.157 -0.137 RESID 46 (D): CA 57.640 57.640 56.938 0.702 RESID 46 (D): CB 41.836 41.836 40.380 1.456 RESID 46 (D): H 7.852 7.852 7.922 -0.070 RESID 47 (K): N 119.467 119.467 118.164 1.303 RESID 47 (K): HA 4.093 4.093 4.165 -0.072 RESID 47 (K): C 178.924 178.924 178.576 0.348 RESID 47 (K): CA 59.672 59.672 57.712 1.960 RESID 47 (K): CB 32.511 32.511 32.319 0.192 RESID 47 (K): H 7.692 7.692 7.532 0.160 RESID 48 (I): N 119.929 119.929 118.968 0.961 RESID 48 (I): HA 3.740 3.740 3.760 -0.020 RESID 48 (I): C 179.025 179.025 177.748 1.277 RESID 48 (I): CA 64.978 64.978 64.827 0.151 RESID 48 (I): CB 38.292 38.292 37.367 0.925 RESID 48 (I): H 8.585 8.585 7.732 0.853 RESID 49 (K): N 119.534 119.534 119.720 -0.186 RESID 49 (K): HA 4.017 4.017 3.842 0.175 RESID 49 (K): C 179.025 179.025 177.945 1.080 RESID 49 (K): CA 59.647 59.647 59.610 0.037 RESID 49 (K): CB 32.601 32.601 32.276 0.326 RESID 49 (K): H 8.353 8.353 7.746 0.607 RESID 50 (K): N 117.423 117.423 116.268 1.155 RESID 50 (K): HA 4.216 4.216 4.324 -0.108 RESID 50 (K): C 178.510 178.510 179.048 -0.538 RESID 50 (K): CA 58.497 58.497 58.437 0.060 RESID 50 (K): CB 33.322 33.322 32.797 0.525 RESID 50 (K): H 7.996 7.996 7.422 0.574 RESID 51 (Q): N 115.137 115.137 114.942 0.195 RESID 51 (Q): HA 4.481 4.481 4.385 0.096 RESID 51 (Q): C 177.292 177.292 176.919 0.373 RESID 51 (Q): CA 56.007 56.007 55.072 0.935 RESID 51 (Q): CB 29.940 29.940 29.725 0.215 RESID 51 (Q): H 8.384 8.384 7.505 0.879 RESID 52 (G): N 109.119 109.119 108.767 0.352 RESID 52 (G): C 174.391 174.391 174.549 -0.158 RESID 52 (G): CA 46.560 46.560 44.877 1.683 RESID 52 (G): H 8.218 8.218 7.721 0.497 RESID 53 (C): N 116.935 116.935 119.045 -2.110 RESID 53 (C): HA 4.485 4.485 4.248 0.237 RESID 53 (C): C 173.989 173.989 175.381 -1.392 RESID 53 (C): CA 58.148 58.148 59.334 -1.186 RESID 53 (C): CB 28.714 28.714 25.375 3.339 RESID 53 (C): H 7.623 7.623 8.232 -0.609 RESID 54 (K): N 120.659 120.659 120.503 0.156 RESID 54 (K): HA 4.500 4.500 4.274 0.226 RESID 54 (K): C 174.793 174.793 176.387 -1.594 RESID 54 (K): CA 56.326 56.326 55.962 0.364 RESID 54 (K): CB 33.710 33.710 32.995 0.715 RESID 54 (K): H 8.765 8.765 7.994 0.771 RESID 55 (R): N 117.927 117.927 120.627 -2.700 RESID 55 (R): HA 5.443 5.443 4.624 0.819 RESID 55 (R): C 174.517 174.517 174.249 0.268 RESID 55 (R): CA 54.589 54.589 55.574 -0.985 RESID 55 (R): CB 33.616 33.616 31.645 1.970 RESID 55 (R): H 7.603 7.603 7.911 -0.308 RESID 56 (V): N 122.079 122.079 124.196 -2.117 RESID 56 (V): HA 4.825 4.825 4.485 0.340 RESID 56 (V): C 173.311 173.311 174.734 -1.423 RESID 56 (V): CA 60.285 60.285 60.940 -0.655 RESID 56 (V): CB 34.930 34.930 35.287 -0.357 RESID 56 (V): H 8.853 8.853 8.415 0.438 RESID 57 (K): N 125.849 125.849 126.140 -0.291 RESID 57 (K): HA 5.604 5.604 4.739 0.865 RESID 57 (K): C 174.881 174.881 174.633 0.248 RESID 57 (K): CA 54.738 54.738 55.416 -0.678 RESID 57 (K): CB 35.935 35.935 35.751 0.184 RESID 57 (K): H 8.819 8.819 9.008 -0.189 RESID 58 (I): N 125.213 125.213 125.610 -0.397 RESID 58 (I): HA 5.167 5.167 4.432 0.735 RESID 58 (I): C 174.981 174.981 174.669 0.312 RESID 58 (I): CA 60.596 60.596 60.864 -0.268 RESID 58 (I): CB 40.859 40.859 39.100 1.759 RESID 58 (I): H 9.204 9.204 8.579 0.625 RESID 59 (R): N 124.047 124.047 127.156 -3.109 RESID 59 (R): HA 6.101 6.101 5.402 0.699 RESID 59 (R): C 175.144 175.144 174.775 0.369 RESID 59 (R): CA 54.091 54.091 54.347 -0.256 RESID 59 (R): CB 36.035 36.035 33.579 2.456 RESID 59 (R): H 9.467 9.467 8.376 1.091 RESID 60 (F): N 113.223 113.223 124.358 -11.135 RESID 60 (F): HA 5.204 5.204 5.103 0.101 RESID 60 (F): C 173.110 173.110 173.214 -0.104 RESID 60 (F): CA 56.931 56.931 56.350 0.581 RESID 60 (F): CB 42.380 42.380 43.521 -1.141 RESID 60 (F): H 8.451 8.451 8.576 -0.125 RESID 61 (E): N 121.333 121.333 125.609 -4.276 RESID 61 (E): HA 4.644 4.644 4.640 0.004 RESID 61 (E): C 177.147 177.147 174.717 2.430 RESID 61 (E): CA 55.965 55.965 54.906 1.059 RESID 61 (E): CB 30.698 30.698 31.832 -1.134 RESID 61 (E): H 9.572 9.572 8.329 1.242 RESID 62 (K): N 121.311 121.311 122.080 -0.769 RESID 62 (K): HA 4.343 4.343 4.572 -0.229 RESID 62 (K): C 177.398 177.398 174.102 3.296 RESID 62 (K): CA 58.185 58.185 55.384 2.801 RESID 62 (K): CB 32.937 32.937 35.649 -2.712 RESID 62 (K): H 8.160 8.160 8.396 -0.236 RESID 63 (K): N 120.742 120.742 121.637 -0.895 RESID 63 (K): HA 4.118 4.118 4.497 -0.379 RESID 63 (K): C 177.015 177.015 177.246 -0.231 RESID 63 (K): CA 58.693 58.693 56.865 1.828 RESID 63 (K): CB 31.677 31.677 34.666 -2.989 RESID 63 (K): H 8.028 8.028 8.441 -0.413 RESID 64 (G): C 174.039 174.039 173.704 0.335 RESID 64 (G): CA 44.863 44.863 44.506 0.357 RESID 65 (L): N 119.849 119.849 118.112 1.737 RESID 65 (L): HA 4.624 4.624 4.752 -0.128 RESID 65 (L): C 177.493 177.493 176.679 0.814 RESID 65 (L): CA 54.128 54.128 53.006 1.122 RESID 65 (L): CB 43.686 43.686 43.193 0.493 RESID 65 (L): H 7.836 7.836 7.263 0.573 RESID 66 (D): N 123.296 123.296 119.661 3.635 RESID 66 (D): HA 4.672 4.672 4.619 0.053 RESID 66 (D): C 175.471 175.471 176.984 -1.513 RESID 66 (D): CA 52.820 52.820 53.653 -0.833 RESID 66 (D): CB 41.017 41.017 43.075 -2.058 RESID 66 (D): H 8.226 8.226 8.076 0.150 RESID 67 (D): N 118.859 118.859 122.175 -3.316 RESID 67 (D): HA 4.243 4.243 4.322 -0.079 RESID 67 (D): C 178.121 178.121 177.787 0.334 RESID 67 (D): CA 58.473 58.473 56.896 1.577 RESID 67 (D): CB 41.067 41.067 41.063 0.004 RESID 67 (D): H 8.529 8.529 8.729 -0.200 RESID 68 (D): N 119.187 119.187 119.455 -0.268 RESID 68 (D): HA 4.340 4.340 4.405 -0.065 RESID 68 (D): C 177.807 177.807 177.896 -0.089 RESID 68 (D): CA 57.481 57.481 57.504 -0.023 RESID 68 (D): CB 41.459 41.459 40.767 0.692 RESID 68 (D): H 8.244 8.244 8.332 -0.088 RESID 69 (A): N 122.537 122.537 121.788 0.749 RESID 69 (A): HA 3.628 3.628 3.965 -0.337 RESID 69 (A): C 179.452 179.452 179.386 0.066 RESID 69 (A): CA 55.016 55.016 54.996 0.020 RESID 69 (A): CB 19.163 19.163 18.490 0.673 RESID 69 (A): H 8.191 8.191 8.132 0.059 RESID 70 (R): N 115.799 115.799 118.204 -2.405 RESID 70 (R): HA 3.723 3.723 4.022 -0.299 RESID 70 (R): C 178.183 178.183 178.036 0.147 RESID 70 (R): CA 60.348 60.348 59.827 0.521 RESID 70 (R): CB 30.612 30.612 30.342 0.270 RESID 70 (R): H 8.419 8.419 8.117 0.302 RESID 71 (K): N 118.170 118.170 118.380 -0.210 RESID 71 (K): HA 3.837 3.837 4.070 -0.233 RESID 71 (K): C 179.891 179.891 178.782 1.109 RESID 71 (K): CA 59.650 59.650 58.559 1.091 RESID 71 (K): CB 32.419 32.419 31.409 1.010 RESID 71 (K): H 7.781 7.781 7.546 0.235 RESID 72 (K): N 119.730 119.730 119.193 0.537 RESID 72 (K): HA 3.736 3.736 4.009 -0.273 RESID 72 (K): C 178.874 178.874 178.927 -0.053 RESID 72 (K): CA 59.573 59.573 58.800 0.773 RESID 72 (K): CB 32.393 32.393 31.725 0.668 RESID 72 (K): H 7.835 7.835 7.864 -0.029 RESID 73 (A): N 123.068 123.068 121.268 1.800 RESID 73 (A): HA 3.755 3.755 3.943 -0.188 RESID 73 (A): C 178.246 178.246 179.667 -1.421 RESID 73 (A): CA 55.350 55.350 54.865 0.485 RESID 73 (A): CB 17.646 17.646 17.770 -0.124 RESID 73 (A): H 8.343 8.343 7.609 0.734 RESID 74 (K): N 117.936 117.936 119.383 -1.447 RESID 74 (K): HA 3.644 3.644 4.128 -0.484 RESID 74 (K): C 177.694 177.694 178.657 -0.963 RESID 74 (K): CA 60.321 60.321 59.263 1.058 RESID 74 (K): CB 32.675 32.675 32.261 0.414 RESID 74 (K): H 7.934 7.934 7.909 0.025 RESID 75 (K): N 116.863 116.863 119.221 -2.358 RESID 75 (K): HA 3.979 3.979 4.050 -0.071 RESID 75 (K): C 178.884 178.884 178.676 0.208 RESID 75 (K): CA 59.409 59.409 59.313 0.096 RESID 75 (K): CB 32.497 32.497 32.244 0.253 RESID 75 (K): H 7.371 7.371 7.712 -0.341 RESID 76 (W): N 121.108 121.108 121.519 -0.411 RESID 76 (W): HA 4.197 4.197 4.196 0.001 RESID 76 (W): C 177.618 177.618 177.746 -0.128 RESID 76 (W): CA 61.726 61.726 61.527 0.199 RESID 76 (W): CB 29.993 29.993 29.117 0.876 RESID 76 (W): H 8.156 8.156 8.061 0.095 RESID 77 (A): N 120.099 120.099 120.366 -0.267 RESID 77 (A): HA 4.099 4.099 4.115 -0.016 RESID 77 (A): C 179.125 179.125 179.794 -0.669 RESID 77 (A): CA 55.648 55.648 55.059 0.589 RESID 77 (A): CB 18.319 18.319 18.613 -0.293 RESID 77 (A): H 8.883 8.883 8.135 0.748 RESID 78 (L): N 116.584 116.584 118.877 -2.293 RESID 78 (L): HA 4.131 4.131 3.997 0.134 RESID 78 (L): C 179.828 179.828 179.205 0.623 RESID 78 (L): CA 57.843 57.843 57.471 0.372 RESID 78 (L): CB 41.698 41.698 41.906 -0.208 RESID 78 (L): H 8.238 8.238 7.460 0.778 RESID 79 (E): N 121.435 121.435 119.346 2.089 RESID 79 (E): HA 4.103 4.103 3.962 0.141 RESID 79 (E): C 180.004 180.004 179.224 0.780 RESID 79 (E): CA 59.370 59.370 59.474 -0.104 RESID 79 (E): CB 29.122 29.122 29.682 -0.560 RESID 79 (E): H 8.296 8.296 7.858 0.438 RESID 80 (V): N 122.863 122.863 115.934 6.929 RESID 80 (V): HA 3.355 3.355 3.540 -0.185 RESID 80 (V): C 177.044 177.044 177.181 -0.137 RESID 80 (V): CA 66.469 66.469 65.926 0.543 RESID 80 (V): CB 30.698 30.698 30.456 0.242 RESID 80 (V): H 8.603 8.603 7.782 0.821 RESID 81 (A): N 122.490 122.490 122.373 0.117 RESID 81 (A): HA 3.733 3.733 3.943 -0.210 RESID 81 (A): C 178.529 178.529 179.779 -1.250 RESID 81 (A): CA 55.645 55.645 55.036 0.609 RESID 81 (A): CB 18.415 18.415 18.055 0.360 RESID 81 (A): H 7.684 7.684 7.612 0.072 RESID 82 (N): N 114.569 114.569 115.678 -1.109 RESID 82 (N): HA 4.378 4.378 4.455 -0.077 RESID 82 (N): C 177.505 177.505 177.428 0.077 RESID 82 (N): CA 56.203 56.203 56.202 0.001 RESID 82 (N): CB 38.834 38.834 38.513 0.321 RESID 82 (N): H 7.752 7.752 8.089 -0.337 RESID 83 (K): N 121.384 121.384 121.767 -0.383 RESID 83 (K): HA 4.094 4.094 4.105 -0.011 RESID 83 (K): C 179.037 179.037 178.427 0.610 RESID 83 (K): CA 59.075 59.075 58.512 0.563 RESID 83 (K): CB 32.148 32.148 32.050 0.098 RESID 83 (K): H 8.343 8.343 7.648 0.695 RESID 84 (I): N 120.298 120.298 118.919 1.379 RESID 84 (I): HA 3.485 3.485 3.730 -0.245 RESID 84 (I): C 177.063 177.063 178.117 -1.054 RESID 84 (I): CA 66.188 66.188 65.146 1.042 RESID 84 (I): CB 38.388 38.388 37.747 0.641 RESID 84 (I): H 8.496 8.496 8.059 0.437 RESID 85 (A): HA 3.816 3.816 3.951 -0.135 RESID 85 (A): C 179.891 179.891 179.102 0.789 RESID 85 (A): CA 55.791 55.791 55.144 0.647 RESID 85 (A): CB 18.048 18.048 18.130 -0.082 RESID 85 (A): H 7.768 7.768 8.004 -0.236 RESID 86 (N): N 116.155 116.155 115.619 0.536 RESID 86 (N): HA 4.535 4.535 4.431 0.104 RESID 86 (N): C 178.423 178.423 177.556 0.867 RESID 86 (N): CA 56.106 56.106 55.795 0.311 RESID 86 (N): CB 38.784 38.784 38.474 0.310 RESID 86 (N): H 8.355 8.355 7.806 0.549 RESID 87 (E): N 120.806 120.806 119.361 1.445 RESID 87 (E): HA 4.176 4.176 4.103 0.073 RESID 87 (E): C 178.381 178.381 177.471 0.910 RESID 87 (E): CA 58.909 58.909 58.543 0.366 RESID 87 (E): CB 29.652 29.652 29.521 0.131 RESID 87 (E): H 8.431 8.431 8.075 0.356 RESID 88 (L): N 115.825 115.825 117.116 -1.291 RESID 88 (L): HA 4.356 4.356 4.534 -0.178 RESID 88 (L): C 177.442 177.442 177.773 -0.331 RESID 88 (L): CA 54.577 54.577 55.435 -0.858 RESID 88 (L): CB 43.500 43.500 42.489 1.011 RESID 88 (L): H 7.547 7.547 7.578 -0.031 RESID 89 (G): N 109.579 109.579 103.888 5.691 RESID 89 (G): C 174.321 174.321 172.878 1.443 RESID 89 (G): CA 46.508 46.508 45.483 1.024 RESID 89 (G): H 7.934 7.934 7.932 0.002 RESID 90 (A): N 120.990 120.990 123.745 -2.755 RESID 90 (A): HA 4.649 4.649 3.988 0.661 RESID 90 (A): C 177.053 177.053 176.361 0.692 RESID 90 (A): CA 51.074 51.074 53.370 -2.296 RESID 90 (A): CB 21.819 21.819 18.053 3.766 RESID 90 (A): H 8.017 8.017 8.371 -0.354 RESID 91 (K): N 120.615 120.615 120.817 -0.202 RESID 91 (K): HA 4.416 4.416 4.498 -0.083 RESID 91 (K): C 175.765 175.765 175.823 -0.058 RESID 91 (K): CA 56.179 56.179 56.437 -0.258 RESID 91 (K): CB 32.742 32.742 33.762 -1.020 RESID 91 (K): H 8.366 8.366 8.556 -0.190 RESID 92 (Q): N 119.273 119.273 117.154 2.119 RESID 92 (Q): HA 5.161 5.161 4.650 0.511 RESID 92 (Q): C 175.136 175.136 175.135 0.001 RESID 92 (Q): CA 54.110 54.110 54.756 -0.646 RESID 92 (Q): CB 30.681 30.681 32.449 -1.768 RESID 92 (Q): H 8.495 8.495 8.304 0.191 RESID 93 (S): N 117.003 117.003 115.613 1.390 RESID 93 (S): HA 4.781 4.781 4.566 0.215 RESID 93 (S): C 173.735 173.735 174.713 -0.978 RESID 93 (S): CA 57.819 57.819 57.959 -0.140 RESID 93 (S): CB 64.648 64.648 64.011 0.637 RESID 93 (S): H 8.441 8.441 8.453 -0.012 RESID 94 (T): HA 4.781 4.781 4.495 0.286 RESID 94 (T): CA 61.111 61.111 62.727 -1.616 RESID 94 (T): CB 71.032 71.032 69.380 1.652 RESID 95 (T): N 119.923 119.923 119.733 0.190 RESID 95 (T): HA 5.098 5.098 4.619 0.479 RESID 95 (T): CA 60.438 60.438 60.437 0.001 RESID 95 (T): CB 70.780 70.780 70.032 0.748 RESID 95 (T): H 8.762 8.762 8.560 0.202 RESID 96 (T): HA 4.367 4.367 4.634 -0.267 RESID 96 (T): CA 61.740 61.740 62.019 -0.279 RESID 96 (T): CB 70.992 70.992 71.213 -0.221 RESID 97 (T): N 120.315 120.315 119.283 1.032 RESID 97 (T): HA 5.363 5.363 4.693 0.670 RESID 97 (T): CA 61.379 61.379 61.772 -0.393 RESID 97 (T): CB 71.216 71.216 69.992 1.224 RESID 97 (T): H 8.999 8.999 8.472 0.527 RESID 98 (D): HA 5.192 5.192 4.899 0.293 RESID 98 (D): C 175.672 175.672 177.305 -1.633 RESID 98 (D): CA 52.593 52.593 53.258 -0.665 RESID 98 (D): CB 41.735 41.735 43.302 -1.567 RESID 99 (G): N 111.919 111.919 109.308 2.611 RESID 99 (G): C 174.049 174.049 176.033 -1.984 RESID 99 (G): CA 45.026 45.026 47.129 -2.103 RESID 99 (G): H 7.817 7.817 8.702 -0.885 RESID 100 (D): HA 4.554 4.554 4.943 -0.389 RESID 100 (D): C 177.518 177.518 177.194 0.324 RESID 100 (D): CA 57.488 57.488 56.258 1.230 RESID 100 (D): CB 41.637 41.637 41.932 -0.295 RESID 101 (T): N 112.835 112.835 116.304 -3.469 RESID 101 (T): HA 4.613 4.613 4.766 -0.153 RESID 101 (T): C 173.003 173.003 173.766 -0.763 RESID 101 (T): CA 60.857 60.857 63.547 -2.689 RESID 101 (T): CB 70.589 70.589 69.979 0.610 RESID 101 (T): H 7.819 7.819 8.032 -0.213 RESID 102 (F): N 126.633 126.633 122.132 4.501 RESID 102 (F): HA 4.891 4.891 4.887 0.004 RESID 102 (F): C 173.286 173.286 173.248 0.038 RESID 102 (F): CA 57.173 57.173 56.883 0.290 RESID 102 (F): CB 40.719 40.719 42.586 -1.867 RESID 102 (F): H 8.581 8.581 8.664 -0.083 RESID 103 (E): N 125.528 125.528 129.107 -3.579 RESID 103 (E): HA 5.237 5.237 5.002 0.235 RESID 103 (E): C 173.851 173.851 174.413 -0.562 RESID 103 (E): CA 54.060 54.060 54.269 -0.209 RESID 103 (E): CB 34.318 34.318 31.315 3.003 RESID 103 (E): H 7.986 7.986 8.457 -0.471 RESID 104 (V): N 124.582 124.582 127.795 -3.213 RESID 104 (V): HA 4.644 4.644 4.607 0.037 RESID 104 (V): C 173.763 173.763 174.309 -0.546 RESID 104 (V): CA 59.963 59.963 60.826 -0.863 RESID 104 (V): CB 34.370 34.370 33.356 1.014 RESID 104 (V): H 9.245 9.245 8.878 0.367 RESID 105 (E): N 127.755 127.755 128.305 -0.550 RESID 105 (E): HA 5.252 5.252 4.741 0.511 RESID 105 (E): C 174.572 174.572 174.572 0.000 RESID 105 (E): CA 54.359 54.359 54.593 -0.234 RESID 105 (E): CB 32.818 32.818 32.154 0.664 RESID 105 (E): H 9.040 9.040 8.865 0.175 RESID 106 (V): N 127.452 127.452 124.825 2.627 RESID 106 (V): HA 4.768 4.768 4.280 0.488 RESID 106 (V): C 174.692 174.692 175.002 -0.310 RESID 106 (V): CA 60.423 60.423 61.177 -0.754 RESID 106 (V): CB 34.142 34.142 32.088 2.054 RESID 106 (V): H 9.315 9.315 8.375 0.940 RESID 107 (I): N 127.006 127.006 128.627 -1.621 RESID 107 (I): HA 4.617 4.617 4.437 0.180 RESID 107 (I): C 176.187 176.187 175.710 0.477 RESID 107 (I): CA 60.406 60.406 60.252 0.154 RESID 107 (I): CB 38.521 38.521 37.557 0.964 RESID 107 (I): H 8.814 8.814 8.304 0.510 RESID 108 (L): N 128.313 128.313 128.705 -0.392 RESID 108 (L): HA 4.757 4.757 4.465 0.292 RESID 108 (L): C 176.058 176.058 176.763 -0.705 RESID 108 (L): CA 54.124 54.124 54.061 0.063 RESID 108 (L): CB 43.074 43.074 42.549 0.525 RESID 108 (L): H 8.652 8.652 8.317 0.335 RESID 109 (E): HA 4.532 4.532 4.364 0.168 RESID 109 (E): C 175.408 175.408 174.788 0.620 RESID 109 (E): CA 55.361 55.361 56.145 -0.784 RESID 109 (E): CB 30.647 30.647 28.811 1.836 RESID 110 (L): N 125.467 125.467 125.896 -0.429 RESID 110 (L): HA 4.401 4.401 4.497 -0.096 RESID 110 (L): C 176.854 176.854 176.153 0.701 RESID 110 (L): CA 54.969 54.969 53.687 1.282 RESID 110 (L): CB 42.515 42.515 42.503 0.012 RESID 110 (L): H 8.402 8.402 7.742 0.660 RESID 111 (E): N 121.575 121.575 122.761 -1.186 RESID 111 (E): HA 4.261 4.261 4.258 0.003 RESID 111 (E): CA 56.521 56.521 56.947 -0.426 RESID 111 (E): CB 30.291 30.291 30.360 -0.069 RESID 111 (E): H 8.607 8.607 8.536 0.071 N HA C CA CB H RESID 4 (K): ----- -0.113 0.012 -0.508 0.516 ----- RESID 5 (E): 4.265 0.038 -0.836 0.491 0.558 0.770 RESID 6 (L): -3.847 0.027 -1.235 0.367 0.796 -0.553 RESID 7 (R): -3.994 0.160 -0.019 -0.526 1.037 -0.102 RESID 8 (V): -3.341 -0.111 -0.422 -0.617 1.631 0.505 RESID 9 (E): -1.179 -0.134 0.103 1.362 -1.101 -0.130 RESID 10 (I): -0.218 0.560 -0.597 -1.282 0.876 0.759 RESID 11 (K): -2.747 0.254 0.397 0.857 2.008 0.244 RESID 12 (I): -4.707 0.933 0.849 0.519 1.813 0.988 RESID 13 (D): 1.304 0.459 0.556 -0.924 1.777 1.109 RESID 14 (C): -2.558 0.277 -0.468 0.495 2.455 0.855 RESID 15 (G): -1.074 ----- 0.386 0.582 ----- 0.741 RESID 16 (N): ----- 0.249 0.171 -0.325 0.380 ----- RESID 17 (D): -5.522 0.009 -1.217 -0.383 -0.722 -0.294 RESID 18 (D): 0.252 0.001 -0.463 -0.591 -0.400 -0.071 RESID 19 (K): 1.396 0.063 1.717 0.024 -1.540 0.418 RESID 20 (E): -0.389 0.299 0.006 -0.072 0.679 0.068 RESID 21 (T): 4.012 0.150 -1.033 1.639 1.502 0.416 RESID 22 (T): 1.277 0.317 -0.420 0.813 0.592 0.179 RESID 23 (Y): -1.317 0.075 -1.481 -0.104 1.893 0.704 RESID 24 (D): -4.125 -0.227 -1.945 -0.663 0.135 -0.118 RESID 25 (L): 6.529 -0.666 0.933 -0.878 -2.257 0.812 RESID 26 (Y): 6.046 -0.750 1.505 -0.117 -3.770 0.359 RESID 27 (F): -0.972 -0.021 1.335 3.621 -2.528 -0.095 RESID 28 (S): -1.222 -0.134 0.181 0.812 -1.775 -0.060 RESID 29 (K): 0.537 0.112 -1.432 0.157 -1.394 -0.442 RESID 30 (A): ----- 0.056 ----- 0.585 0.457 ----- RESID 31 (E): -0.825 0.125 0.501 0.278 -0.521 0.077 RESID 32 (E): 1.229 0.048 0.756 0.251 -0.009 -0.356 RESID 33 (A): 0.338 0.627 0.757 0.295 0.162 0.590 RESID 34 (K): 2.845 0.152 0.239 -0.183 0.369 -0.040 RESID 35 (E): 0.423 -0.007 0.077 0.302 -0.280 0.499 RESID 36 (L): 0.604 -0.041 -1.752 0.471 0.908 0.030 RESID 37 (L): -1.274 -0.221 -0.057 0.567 0.391 -0.567 RESID 38 (K): -0.400 -0.190 -0.787 0.424 0.671 -0.566 RESID 39 (K): -2.149 0.125 0.574 -0.497 0.171 0.392 RESID 40 (V): 0.010 -0.250 0.809 -0.032 -0.380 0.781 RESID 41 (A): -0.100 -0.093 -0.636 -0.029 0.499 0.332 RESID 42 (E): -1.658 -0.151 0.317 0.431 0.203 0.466 RESID 43 (K): 1.047 -0.217 0.551 1.104 0.213 0.213 RESID 44 (A): 0.444 0.354 0.334 -0.032 -0.393 0.414 RESID 45 (A): -1.362 0.050 -0.364 0.853 -0.177 0.929 RESID 46 (D): -0.787 -0.014 -0.137 0.702 1.456 -0.070 RESID 47 (K): 1.303 -0.072 0.348 1.960 0.192 0.160 RESID 48 (I): 0.961 -0.020 1.277 0.151 0.925 0.853 RESID 49 (K): -0.186 0.175 1.080 0.037 0.326 0.607 RESID 50 (K): 1.155 -0.108 -0.538 0.060 0.525 0.574 RESID 51 (Q): 0.195 0.096 0.373 0.935 0.215 0.879 RESID 52 (G): 0.352 ----- -0.158 1.683 ----- 0.497 RESID 53 (C): -2.110 0.237 -1.392 -1.186 3.339 -0.609 RESID 54 (K): 0.156 0.226 -1.594 0.364 0.715 0.771 RESID 55 (R): -2.700 0.819 0.268 -0.985 1.970 -0.308 RESID 56 (V): -2.117 0.340 -1.423 -0.655 -0.357 0.438 RESID 57 (K): -0.291 0.865 0.248 -0.678 0.184 -0.189 RESID 58 (I): -0.397 0.735 0.312 -0.268 1.759 0.625 RESID 59 (R): -3.109 0.699 0.369 -0.256 2.456 1.091 RESID 60 (F): -11.135 0.101 -0.104 0.581 -1.141 -0.125 RESID 61 (E): -4.276 0.004 2.430 1.059 -1.134 1.242 RESID 62 (K): -0.769 -0.229 3.296 2.801 -2.712 -0.236 RESID 63 (K): -0.895 -0.379 -0.231 1.828 -2.989 -0.413 RESID 64 (G): ----- ----- 0.335 0.357 ----- ----- RESID 65 (L): 1.737 -0.128 0.814 1.122 0.493 0.573 RESID 66 (D): 3.635 0.053 -1.513 -0.833 -2.058 0.150 RESID 67 (D): -3.316 -0.079 0.334 1.577 0.004 -0.200 RESID 68 (D): -0.268 -0.065 -0.089 -0.023 0.692 -0.088 RESID 69 (A): 0.749 -0.337 0.066 0.020 0.673 0.059 RESID 70 (R): -2.405 -0.299 0.147 0.521 0.270 0.302 RESID 71 (K): -0.210 -0.233 1.109 1.091 1.010 0.235 RESID 72 (K): 0.537 -0.273 -0.053 0.773 0.668 -0.029 RESID 73 (A): 1.800 -0.188 -1.421 0.485 -0.124 0.734 RESID 74 (K): -1.447 -0.484 -0.963 1.058 0.414 0.025 RESID 75 (K): -2.358 -0.071 0.208 0.096 0.253 -0.341 RESID 76 (W): -0.411 0.001 -0.128 0.199 0.876 0.095 RESID 77 (A): -0.267 -0.016 -0.669 0.589 -0.293 0.748 RESID 78 (L): -2.293 0.134 0.623 0.372 -0.208 0.778 RESID 79 (E): 2.089 0.141 0.780 -0.104 -0.560 0.438 RESID 80 (V): 6.929 -0.185 -0.137 0.543 0.242 0.821 RESID 81 (A): 0.117 -0.210 -1.250 0.609 0.360 0.072 RESID 82 (N): -1.109 -0.077 0.077 0.001 0.321 -0.337 RESID 83 (K): -0.383 -0.011 0.610 0.563 0.098 0.695 RESID 84 (I): 1.379 -0.245 -1.054 1.042 0.641 0.437 RESID 85 (A): ----- -0.135 0.789 0.647 -0.082 -0.236 RESID 86 (N): 0.536 0.104 0.867 0.311 0.310 0.549 RESID 87 (E): 1.445 0.073 0.910 0.366 0.131 0.356 RESID 88 (L): -1.291 -0.178 -0.331 -0.858 1.011 -0.031 RESID 89 (G): 5.691 ----- 1.443 1.024 ----- 0.002 RESID 90 (A): -2.755 0.661 0.692 -2.296 3.766 -0.354 RESID 91 (K): -0.202 -0.083 -0.058 -0.258 -1.020 -0.190 RESID 92 (Q): 2.119 0.511 0.001 -0.646 -1.768 0.191 RESID 93 (S): 1.390 0.215 -0.978 -0.140 0.637 -0.012 RESID 94 (T): ----- 0.286 ----- -1.616 1.652 ----- RESID 95 (T): 0.190 0.479 ----- 0.001 0.748 0.202 RESID 96 (T): ----- -0.267 ----- -0.279 -0.221 ----- RESID 97 (T): 1.032 0.670 ----- -0.393 1.224 0.527 RESID 98 (D): ----- 0.293 -1.633 -0.665 -1.567 ----- RESID 99 (G): 2.611 ----- -1.984 -2.103 ----- -0.885 RESID 100 (D): ----- -0.389 0.324 1.230 -0.295 ----- RESID 101 (T): -3.469 -0.153 -0.763 -2.689 0.610 -0.213 RESID 102 (F): 4.501 0.004 0.038 0.290 -1.867 -0.083 RESID 103 (E): -3.579 0.235 -0.562 -0.209 3.003 -0.471 RESID 104 (V): -3.213 0.037 -0.546 -0.863 1.014 0.367 RESID 105 (E): -0.550 0.511 0.000 -0.234 0.664 0.175 RESID 106 (V): 2.627 0.488 -0.310 -0.754 2.054 0.940 RESID 107 (I): -1.621 0.180 0.477 0.154 0.964 0.510 RESID 108 (L): -0.392 0.292 -0.705 0.063 0.525 0.335 RESID 109 (E): ----- 0.168 0.620 -0.784 1.836 ----- RESID 110 (L): -0.429 -0.096 0.701 1.282 0.012 0.660 RESID 111 (E): -1.186 0.003 ----- -0.426 -0.069 0.071 DATA CS_STAT_INFO N RMS: 2.636 ppm Count: 98 Average Difference: 0.297 +/- 2.633 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 104 Average Difference: -0.062 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.912 ppm Count: 102 Average Difference: 0.008 +/- 0.917 ppm DATA CS_STAT_INFO CA RMS: 0.927 ppm Count: 109 Average Difference: -0.161 +/- 0.917 ppm DATA CS_STAT_INFO CB RMS: 1.297 ppm Count: 104 Average Difference: -0.260 +/- 1.277 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 99 Average Difference: -0.239 +/- 0.455 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.120 4.120 4.371 -0.251 RESID 2 (A): CA 52.161 52.161 52.562 -0.401 RESID 2 (A): CB 19.392 19.392 19.292 0.100 RESID 4 (K): HA 4.378 4.378 2.157 2.221 RESID 4 (K): C 176.563 176.563 174.751 1.812 RESID 4 (K): CA 56.384 56.384 56.119 0.265 RESID 4 (K): CB 33.156 33.156 32.304 0.852 RESID 5 (E): N 122.511 122.511 122.255 0.256 RESID 5 (E): HA 4.377 4.377 4.195 0.182 RESID 5 (E): C 176.099 176.099 174.858 1.241 RESID 5 (E): CA 56.384 56.384 56.437 -0.053 RESID 5 (E): CB 29.803 29.803 30.155 -0.352 RESID 5 (E): H 8.601 8.601 7.735 0.866 RESID 6 (L): N 124.063 124.063 123.986 0.077 RESID 6 (L): HA 4.399 4.399 4.407 -0.008 RESID 6 (L): C 175.082 175.082 176.042 -0.960 RESID 6 (L): CA 54.725 54.725 54.562 0.163 RESID 6 (L): CB 42.213 42.213 41.297 0.916 RESID 6 (L): H 8.409 8.409 8.356 0.053 RESID 7 (R): N 122.244 122.244 124.618 -2.374 RESID 7 (R): HA 4.445 4.445 4.327 0.118 RESID 7 (R): C 174.768 174.768 175.173 -0.405 RESID 7 (R): CA 54.690 54.690 56.077 -1.387 RESID 7 (R): CB 32.090 32.090 30.426 1.664 RESID 7 (R): H 8.016 8.016 8.438 -0.422 RESID 8 (V): N 123.767 123.767 124.698 -0.931 RESID 8 (V): HA 4.292 4.292 4.484 -0.192 RESID 8 (V): C 173.562 173.562 174.310 -0.748 RESID 8 (V): CA 60.842 60.842 61.327 -0.485 RESID 8 (V): CB 34.184 34.184 33.422 0.762 RESID 8 (V): H 8.659 8.659 8.164 0.495 RESID 9 (E): N 127.779 127.779 129.165 -1.386 RESID 9 (E): HA 4.890 4.890 4.994 -0.104 RESID 9 (E): C 175.446 175.446 175.430 0.016 RESID 9 (E): CA 55.483 55.483 54.459 1.024 RESID 9 (E): CB 30.750 30.750 31.244 -0.494 RESID 9 (E): H 8.513 8.513 8.430 0.083 RESID 10 (I): N 127.770 127.770 128.244 -0.474 RESID 10 (I): HA 4.900 4.900 4.343 0.557 RESID 10 (I): C 174.981 174.981 175.091 -0.110 RESID 10 (I): CA 58.424 58.424 59.591 -1.167 RESID 10 (I): CB 38.645 38.645 37.499 1.146 RESID 10 (I): H 9.199 9.199 9.005 0.194 RESID 11 (K): N 125.866 125.866 129.428 -3.562 RESID 11 (K): HA 5.438 5.438 4.688 0.750 RESID 11 (K): C 175.835 175.835 175.266 0.569 RESID 11 (K): CA 54.817 54.817 54.420 0.397 RESID 11 (K): CB 35.060 35.060 32.808 2.252 RESID 11 (K): H 9.257 9.257 8.860 0.397 RESID 12 (I): N 121.799 121.799 126.309 -4.510 RESID 12 (I): HA 5.299 5.299 4.301 0.998 RESID 12 (I): C 175.132 175.132 173.909 1.223 RESID 12 (I): CA 59.134 59.134 58.922 0.212 RESID 12 (I): CB 39.666 39.666 37.726 1.940 RESID 12 (I): H 9.075 9.075 8.535 0.540 RESID 13 (D): N 129.263 129.263 128.136 1.127 RESID 13 (D): HA 5.209 5.209 4.957 0.252 RESID 13 (D): C 175.898 175.898 176.510 -0.612 RESID 13 (D): CA 52.731 52.731 52.687 0.044 RESID 13 (D): CB 43.750 43.750 42.104 1.646 RESID 13 (D): H 9.415 9.415 8.770 0.645 RESID 14 (C): N 122.767 122.767 120.634 2.133 RESID 14 (C): HA 4.932 4.932 4.846 0.086 RESID 14 (C): C 174.228 174.228 174.951 -0.723 RESID 14 (C): CA 58.269 58.269 58.421 -0.152 RESID 14 (C): CB 28.447 28.447 28.937 -0.490 RESID 14 (C): H 9.274 9.274 8.454 0.820 RESID 15 (G): N 110.606 110.606 108.294 2.312 RESID 15 (G): C 173.986 173.986 172.245 1.741 RESID 15 (G): CA 45.892 45.892 44.759 1.133 RESID 15 (G): H 8.919 8.919 7.456 1.463 RESID 16 (N): HA 4.796 4.796 4.461 0.335 RESID 16 (N): C 175.157 175.157 174.604 0.553 RESID 16 (N): CA 53.181 53.181 53.428 -0.247 RESID 16 (N): CB 38.955 38.955 37.892 1.063 RESID 17 (D): N 118.767 118.767 126.948 -8.181 RESID 17 (D): HA 4.589 4.589 4.754 -0.165 RESID 17 (D): C 175.493 175.493 174.699 0.794 RESID 17 (D): CA 54.533 54.533 54.402 0.131 RESID 17 (D): CB 40.992 40.992 41.318 -0.326 RESID 17 (D): H 8.409 8.409 8.029 0.380 RESID 18 (D): N 119.912 119.912 117.651 2.261 RESID 18 (D): HA 4.606 4.606 4.292 0.314 RESID 18 (D): C 175.870 175.870 176.301 -0.431 RESID 18 (D): CA 54.242 54.242 56.042 -1.800 RESID 18 (D): CB 41.116 41.116 40.242 0.874 RESID 18 (D): H 8.291 8.291 8.843 -0.552 RESID 19 (K): N 120.828 120.828 118.565 2.263 RESID 19 (K): HA 4.439 4.439 4.416 0.023 RESID 19 (K): C 176.121 176.121 175.494 0.627 RESID 19 (K): CA 55.646 55.646 55.855 -0.209 RESID 19 (K): CB 33.015 33.015 33.154 -0.139 RESID 19 (K): H 8.140 8.140 8.013 0.127 RESID 20 (E): N 123.292 123.292 119.186 4.106 RESID 20 (E): HA 4.540 4.540 4.304 0.236 RESID 20 (E): C 176.413 176.413 176.338 0.075 RESID 20 (E): CA 56.518 56.518 56.434 0.084 RESID 20 (E): CB 30.543 30.543 29.900 0.643 RESID 20 (E): H 8.645 8.645 7.804 0.841 RESID 21 (T): N 119.747 119.747 116.498 3.249 RESID 21 (T): HA 4.517 4.517 4.698 -0.181 RESID 21 (T): C 173.148 173.148 173.524 -0.376 RESID 21 (T): CA 61.989 61.989 60.838 1.151 RESID 21 (T): CB 70.485 70.485 70.757 -0.272 RESID 21 (T): H 8.589 8.589 9.020 -0.431 RESID 22 (T): N 119.539 119.539 122.818 -3.279 RESID 22 (T): HA 5.342 5.342 5.248 0.094 RESID 22 (T): C 173.148 173.148 174.032 -0.884 RESID 22 (T): CA 60.977 60.977 61.697 -0.720 RESID 22 (T): CB 70.490 70.490 70.224 0.266 RESID 22 (T): H 8.191 8.191 8.454 -0.263 RESID 23 (Y): N 123.279 123.279 126.897 -3.618 RESID 23 (Y): HA 4.654 4.654 4.578 0.076 RESID 23 (Y): C 173.400 173.400 174.203 -0.803 RESID 23 (Y): CA 56.982 56.982 57.430 -0.448 RESID 23 (Y): CB 42.318 42.318 40.715 1.603 RESID 23 (Y): H 9.268 9.268 9.200 0.068 RESID 24 (D): N 121.837 121.837 125.692 -3.855 RESID 24 (D): HA 4.844 4.844 5.529 -0.685 RESID 24 (D): C 173.400 173.400 175.467 -2.067 RESID 24 (D): CA 53.469 53.469 52.918 0.551 RESID 24 (D): CB 41.941 41.941 41.624 0.317 RESID 24 (D): H 8.484 8.484 8.518 -0.034 RESID 25 (L): N 126.268 126.268 121.742 4.526 RESID 25 (L): HA 4.100 4.100 4.876 -0.776 RESID 25 (L): C 174.677 174.677 174.233 0.444 RESID 25 (L): CA 52.733 52.733 53.173 -0.440 RESID 25 (L): CB 42.626 42.626 45.717 -3.091 RESID 25 (L): H 8.619 8.619 7.846 0.773 RESID 26 (Y): N 123.695 123.695 117.671 6.024 RESID 26 (Y): HA 4.635 4.635 5.419 -0.784 RESID 26 (Y): C 176.833 176.833 175.419 1.414 RESID 26 (Y): CA 56.282 56.282 56.581 -0.298 RESID 26 (Y): CB 38.143 38.143 40.109 -1.966 RESID 26 (Y): H 8.465 8.465 8.188 0.277 RESID 27 (F): N 119.951 119.951 123.027 -3.076 RESID 27 (F): HA 4.786 4.786 4.630 0.156 RESID 27 (F): C 176.205 176.205 174.745 1.460 RESID 27 (F): CA 60.136 60.136 57.316 2.820 RESID 27 (F): CB 38.455 38.455 39.616 -1.161 RESID 27 (F): H 7.991 7.991 8.439 -0.448 RESID 28 (S): N 114.987 114.987 120.096 -5.109 RESID 28 (S): HA 4.455 4.455 4.130 0.325 RESID 28 (S): C 174.517 174.517 174.789 -0.272 RESID 28 (S): CA 59.489 59.489 59.957 -0.468 RESID 28 (S): CB 62.828 62.828 63.338 -0.510 RESID 28 (S): H 8.508 8.508 8.702 -0.194 RESID 29 (K): N 123.721 123.721 118.634 5.087 RESID 29 (K): HA 4.653 4.653 4.437 0.216 RESID 29 (K): C 175.954 175.954 174.702 1.252 RESID 29 (K): CA 54.695 54.695 57.074 -2.378 RESID 29 (K): CB 31.548 31.548 33.032 -1.484 RESID 29 (K): H 7.723 7.723 7.889 -0.166 RESID 30 (A): HA 4.072 4.072 4.388 -0.316 RESID 30 (A): CA 55.547 55.547 53.399 2.148 RESID 30 (A): CB 18.771 18.771 19.204 -0.433 RESID 31 (E): N 117.703 117.703 121.053 -3.350 RESID 31 (E): HA 4.178 4.178 4.038 0.140 RESID 31 (E): C 179.251 179.251 178.428 0.823 RESID 31 (E): CA 59.596 59.596 58.892 0.704 RESID 31 (E): CB 28.599 28.599 28.989 -0.390 RESID 31 (E): H 9.034 9.034 8.728 0.306 RESID 32 (E): N 121.084 121.084 119.428 1.656 RESID 32 (E): HA 4.185 4.185 4.131 0.054 RESID 32 (E): C 179.251 179.251 178.394 0.857 RESID 32 (E): CA 59.217 59.217 59.279 -0.062 RESID 32 (E): CB 29.331 29.331 28.319 1.012 RESID 32 (E): H 8.046 8.046 8.813 -0.767 RESID 33 (A): N 122.906 122.906 122.942 -0.036 RESID 33 (A): HA 4.090 4.090 4.036 0.054 RESID 33 (A): C 180.244 180.244 179.684 0.560 RESID 33 (A): CA 55.519 55.519 54.983 0.536 RESID 33 (A): CB 17.968 17.968 18.106 -0.138 RESID 33 (A): H 8.383 8.383 8.269 0.114 RESID 34 (K): N 119.560 119.560 118.332 1.228 RESID 34 (K): HA 4.190 4.190 4.143 0.047 RESID 34 (K): C 179.198 179.198 178.843 0.355 RESID 34 (K): CA 59.481 59.481 59.699 -0.218 RESID 34 (K): CB 32.452 32.452 32.450 0.002 RESID 34 (K): H 7.885 7.885 8.135 -0.250 RESID 35 (E): N 121.053 121.053 120.788 0.265 RESID 35 (E): HA 4.181 4.181 4.146 0.035 RESID 35 (E): C 179.288 179.288 178.861 0.427 RESID 35 (E): CA 59.391 59.391 58.940 0.451 RESID 35 (E): CB 29.344 29.344 29.058 0.286 RESID 35 (E): H 8.042 8.042 7.721 0.321 RESID 36 (L): N 121.053 121.053 120.571 0.482 RESID 36 (L): HA 4.237 4.237 4.252 -0.015 RESID 36 (L): C 177.982 177.982 179.406 -1.424 RESID 36 (L): CA 57.737 57.737 57.609 0.128 RESID 36 (L): CB 41.941 41.941 41.180 0.761 RESID 36 (L): H 8.434 8.434 8.134 0.300 RESID 37 (L): N 120.035 120.035 121.272 -1.237 RESID 37 (L): HA 3.616 3.616 3.862 -0.246 RESID 37 (L): C 178.070 178.070 178.289 -0.219 RESID 37 (L): CA 59.549 59.549 58.780 0.769 RESID 37 (L): CB 42.148 42.148 41.749 0.399 RESID 37 (L): H 7.883 7.883 8.700 -0.817 RESID 38 (K): N 116.604 116.604 119.097 -2.493 RESID 38 (K): HA 3.796 3.796 3.927 -0.131 RESID 38 (K): C 178.246 178.246 178.865 -0.619 RESID 38 (K): CA 59.515 59.515 59.573 -0.058 RESID 38 (K): CB 32.595 32.595 32.193 0.402 RESID 38 (K): H 7.102 7.102 7.792 -0.690 RESID 39 (K): N 118.823 118.823 119.593 -0.770 RESID 39 (K): HA 4.155 4.155 4.222 -0.067 RESID 39 (K): C 179.464 179.464 178.809 0.655 RESID 39 (K): CA 59.126 59.126 58.788 0.337 RESID 39 (K): CB 32.694 32.694 32.158 0.536 RESID 39 (K): H 7.752 7.752 7.875 -0.123 RESID 40 (V): N 119.336 119.336 119.430 -0.094 RESID 40 (V): HA 3.353 3.353 3.303 0.050 RESID 40 (V): C 178.612 178.612 177.719 0.893 RESID 40 (V): CA 66.336 66.336 66.082 0.254 RESID 40 (V): CB 31.152 31.152 31.367 -0.215 RESID 40 (V): H 8.925 8.925 7.888 1.036 RESID 41 (A): N 120.709 120.709 122.080 -1.371 RESID 41 (A): HA 3.895 3.895 3.880 0.015 RESID 41 (A): C 179.163 179.163 179.223 -0.060 RESID 41 (A): CA 55.025 55.025 55.337 -0.312 RESID 41 (A): CB 18.695 18.695 18.320 0.375 RESID 41 (A): H 8.001 8.001 7.654 0.347 RESID 42 (E): N 117.330 117.330 117.478 -0.148 RESID 42 (E): HA 3.936 3.936 4.003 -0.067 RESID 42 (E): C 179.452 179.452 179.131 0.321 RESID 42 (E): CA 59.611 59.611 59.139 0.472 RESID 42 (E): CB 29.739 29.739 29.311 0.428 RESID 42 (E): H 8.197 8.197 8.053 0.144 RESID 43 (K): N 119.586 119.586 118.908 0.678 RESID 43 (K): HA 4.198 4.198 4.582 -0.384 RESID 43 (K): C 179.595 179.595 178.869 0.726 RESID 43 (K): CA 58.769 58.769 57.584 1.185 RESID 43 (K): CB 32.071 32.071 32.190 -0.119 RESID 43 (K): H 8.119 8.119 7.917 0.202 RESID 44 (A): N 121.948 121.948 122.425 -0.477 RESID 44 (A): HA 4.266 4.266 4.063 0.203 RESID 44 (A): C 178.937 178.937 178.909 0.028 RESID 44 (A): CA 54.990 54.990 54.862 0.128 RESID 44 (A): CB 17.801 17.801 18.237 -0.436 RESID 44 (A): H 8.396 8.396 7.844 0.552 RESID 45 (A): N 118.814 118.814 120.098 -1.284 RESID 45 (A): HA 3.957 3.957 3.853 0.104 RESID 45 (A): C 178.887 178.887 179.017 -0.130 RESID 45 (A): CA 55.568 55.568 54.904 0.664 RESID 45 (A): CB 18.027 18.027 18.159 -0.132 RESID 45 (A): H 8.519 8.519 7.760 0.759 RESID 46 (D): N 116.930 116.930 118.531 -1.601 RESID 46 (D): HA 4.399 4.399 4.362 0.037 RESID 46 (D): C 178.020 178.020 178.541 -0.521 RESID 46 (D): CA 57.640 57.640 57.467 0.173 RESID 46 (D): CB 41.836 41.836 40.450 1.386 RESID 46 (D): H 7.852 7.852 7.930 -0.078 RESID 47 (K): N 119.467 119.467 119.458 0.009 RESID 47 (K): HA 4.093 4.093 4.123 -0.030 RESID 47 (K): C 178.924 178.924 179.189 -0.265 RESID 47 (K): CA 59.672 59.672 58.604 1.068 RESID 47 (K): CB 32.511 32.511 32.002 0.509 RESID 47 (K): H 7.692 7.692 7.628 0.064 RESID 48 (I): N 119.929 119.929 117.522 2.407 RESID 48 (I): HA 3.740 3.740 3.883 -0.143 RESID 48 (I): C 179.025 179.025 177.201 1.824 RESID 48 (I): CA 64.978 64.978 62.754 2.224 RESID 48 (I): CB 38.292 38.292 37.132 1.160 RESID 48 (I): H 8.585 8.585 7.569 1.016 RESID 49 (K): N 119.534 119.534 118.934 0.600 RESID 49 (K): HA 4.017 4.017 4.109 -0.092 RESID 49 (K): C 179.025 179.025 177.915 1.110 RESID 49 (K): CA 59.647 59.647 58.248 1.399 RESID 49 (K): CB 32.601 32.601 32.322 0.279 RESID 49 (K): H 8.353 8.353 7.481 0.872 RESID 50 (K): N 117.423 117.423 116.568 0.855 RESID 50 (K): HA 4.216 4.216 3.999 0.217 RESID 50 (K): C 178.510 178.510 177.624 0.886 RESID 50 (K): CA 58.497 58.497 58.398 0.099 RESID 50 (K): CB 33.322 33.322 32.917 0.405 RESID 50 (K): H 7.996 7.996 7.581 0.415 RESID 51 (Q): N 115.137 115.137 111.592 3.545 RESID 51 (Q): HA 4.481 4.481 4.612 -0.131 RESID 51 (Q): C 177.292 177.292 175.877 1.415 RESID 51 (Q): CA 56.007 56.007 55.614 0.393 RESID 51 (Q): CB 29.940 29.940 31.898 -1.958 RESID 51 (Q): H 8.384 8.384 7.624 0.760 RESID 52 (G): N 109.119 109.119 110.550 -1.431 RESID 52 (G): C 174.391 174.391 172.025 2.366 RESID 52 (G): CA 46.560 46.560 44.851 1.709 RESID 52 (G): H 8.218 8.218 8.225 -0.007 RESID 53 (C): N 116.935 116.935 116.502 0.433 RESID 53 (C): HA 4.485 4.485 4.955 -0.470 RESID 53 (C): C 173.989 173.989 174.065 -0.076 RESID 53 (C): CA 58.148 58.148 56.489 1.659 RESID 53 (C): CB 28.714 28.714 30.792 -2.078 RESID 53 (C): H 7.623 7.623 8.176 -0.553 RESID 54 (K): N 120.659 120.659 119.481 1.178 RESID 54 (K): HA 4.500 4.500 4.880 -0.380 RESID 54 (K): C 174.793 174.793 176.689 -1.896 RESID 54 (K): CA 56.326 56.326 55.988 0.338 RESID 54 (K): CB 33.710 33.710 34.123 -0.413 RESID 54 (K): H 8.765 8.765 8.573 0.192 RESID 55 (R): N 117.927 117.927 120.475 -2.548 RESID 55 (R): HA 5.443 5.443 4.683 0.760 RESID 55 (R): C 174.517 174.517 173.604 0.913 RESID 55 (R): CA 54.589 54.589 55.908 -1.319 RESID 55 (R): CB 33.616 33.616 32.930 0.686 RESID 55 (R): H 7.603 7.603 7.846 -0.243 RESID 56 (V): N 122.079 122.079 125.773 -3.694 RESID 56 (V): HA 4.825 4.825 4.409 0.416 RESID 56 (V): C 173.311 173.311 174.687 -1.376 RESID 56 (V): CA 60.285 60.285 60.295 -0.010 RESID 56 (V): CB 34.930 34.930 34.414 0.516 RESID 56 (V): H 8.853 8.853 8.900 -0.047 RESID 57 (K): N 125.849 125.849 126.318 -0.469 RESID 57 (K): HA 5.604 5.604 4.641 0.963 RESID 57 (K): C 174.881 174.881 174.786 0.095 RESID 57 (K): CA 54.738 54.738 55.181 -0.443 RESID 57 (K): CB 35.935 35.935 34.784 1.151 RESID 57 (K): H 8.819 8.819 8.581 0.238 RESID 58 (I): N 125.213 125.213 126.007 -0.794 RESID 58 (I): HA 5.167 5.167 4.327 0.840 RESID 58 (I): C 174.981 174.981 174.891 0.090 RESID 58 (I): CA 60.596 60.596 60.962 -0.366 RESID 58 (I): CB 40.859 40.859 38.523 2.336 RESID 58 (I): H 9.204 9.204 8.581 0.623 RESID 59 (R): N 124.047 124.047 126.975 -2.928 RESID 59 (R): HA 6.101 6.101 5.164 0.937 RESID 59 (R): C 175.144 175.144 175.061 0.083 RESID 59 (R): CA 54.091 54.091 54.636 -0.545 RESID 59 (R): CB 36.035 36.035 33.789 2.246 RESID 59 (R): H 9.467 9.467 8.829 0.638 RESID 60 (F): N 113.223 113.223 122.078 -8.855 RESID 60 (F): HA 5.204 5.204 5.023 0.181 RESID 60 (F): C 173.110 173.110 173.092 0.018 RESID 60 (F): CA 56.931 56.931 57.459 -0.528 RESID 60 (F): CB 42.380 42.380 44.170 -1.790 RESID 60 (F): H 8.451 8.451 8.902 -0.451 RESID 61 (E): N 121.333 121.333 126.819 -5.486 RESID 61 (E): HA 4.644 4.644 4.383 0.261 RESID 61 (E): C 177.147 177.147 175.517 1.630 RESID 61 (E): CA 55.965 55.965 55.935 0.030 RESID 61 (E): CB 30.698 30.698 30.042 0.656 RESID 61 (E): H 9.572 9.572 7.877 1.695 RESID 62 (K): N 121.311 121.311 126.079 -4.768 RESID 62 (K): HA 4.343 4.343 4.394 -0.051 RESID 62 (K): C 177.398 177.398 176.958 0.440 RESID 62 (K): CA 58.185 58.185 56.113 2.072 RESID 62 (K): CB 32.937 32.937 33.167 -0.230 RESID 62 (K): H 8.160 8.160 8.119 0.041 RESID 63 (K): N 120.742 120.742 121.372 -0.630 RESID 63 (K): HA 4.118 4.118 4.040 0.078 RESID 63 (K): C 177.015 177.015 176.928 0.087 RESID 63 (K): CA 58.693 58.693 58.389 0.304 RESID 63 (K): CB 31.677 31.677 32.022 -0.345 RESID 63 (K): H 8.028 8.028 7.784 0.244 RESID 64 (G): C 174.039 174.039 174.124 -0.085 RESID 64 (G): CA 44.863 44.863 44.825 0.038 RESID 65 (L): N 119.849 119.849 124.244 -4.395 RESID 65 (L): HA 4.624 4.624 4.550 0.074 RESID 65 (L): C 177.493 177.493 176.167 1.326 RESID 65 (L): CA 54.128 54.128 54.379 -0.251 RESID 65 (L): CB 43.686 43.686 41.804 1.882 RESID 65 (L): H 7.836 7.836 7.857 -0.021 RESID 66 (D): N 123.296 123.296 125.102 -1.806 RESID 66 (D): HA 4.672 4.672 4.372 0.300 RESID 66 (D): C 175.471 175.471 176.952 -1.481 RESID 66 (D): CA 52.820 52.820 58.162 -5.342 RESID 66 (D): CB 41.017 41.017 41.206 -0.189 RESID 66 (D): H 8.226 8.226 8.664 -0.438 RESID 67 (D): N 118.859 118.859 114.808 4.051 RESID 67 (D): HA 4.243 4.243 4.534 -0.291 RESID 67 (D): C 178.121 178.121 176.864 1.257 RESID 67 (D): CA 58.473 58.473 55.635 2.838 RESID 67 (D): CB 41.067 41.067 41.292 -0.225 RESID 67 (D): H 8.529 8.529 8.140 0.389 RESID 68 (D): N 119.187 119.187 120.813 -1.626 RESID 68 (D): HA 4.340 4.340 4.412 -0.072 RESID 68 (D): C 177.807 177.807 177.565 0.242 RESID 68 (D): CA 57.481 57.481 57.463 0.018 RESID 68 (D): CB 41.459 41.459 40.600 0.859 RESID 68 (D): H 8.244 8.244 8.682 -0.438 RESID 69 (A): N 122.537 122.537 121.316 1.221 RESID 69 (A): HA 3.628 3.628 4.235 -0.607 RESID 69 (A): C 179.452 179.452 179.475 -0.023 RESID 69 (A): CA 55.016 55.016 54.773 0.243 RESID 69 (A): CB 19.163 19.163 18.554 0.609 RESID 69 (A): H 8.191 8.191 8.330 -0.139 RESID 70 (R): N 115.799 115.799 119.082 -3.283 RESID 70 (R): HA 3.723 3.723 4.046 -0.323 RESID 70 (R): C 178.183 178.183 178.248 -0.065 RESID 70 (R): CA 60.348 60.348 59.481 0.867 RESID 70 (R): CB 30.612 30.612 29.870 0.742 RESID 70 (R): H 8.419 8.419 8.445 -0.026 RESID 71 (K): N 118.170 118.170 118.897 -0.727 RESID 71 (K): HA 3.837 3.837 3.971 -0.134 RESID 71 (K): C 179.891 179.891 178.994 0.897 RESID 71 (K): CA 59.650 59.650 59.208 0.442 RESID 71 (K): CB 32.419 32.419 32.179 0.240 RESID 71 (K): H 7.781 7.781 8.089 -0.308 RESID 72 (K): N 119.730 119.730 119.195 0.535 RESID 72 (K): HA 3.736 3.736 3.949 -0.213 RESID 72 (K): C 178.874 178.874 178.688 0.186 RESID 72 (K): CA 59.573 59.573 58.813 0.760 RESID 72 (K): CB 32.393 32.393 31.898 0.495 RESID 72 (K): H 7.835 7.835 7.601 0.234 RESID 73 (A): N 123.068 123.068 120.902 2.166 RESID 73 (A): HA 3.755 3.755 3.083 0.672 RESID 73 (A): C 178.246 178.246 179.349 -1.103 RESID 73 (A): CA 55.350 55.350 54.490 0.859 RESID 73 (A): CB 17.646 17.646 17.546 0.101 RESID 73 (A): H 8.343 8.343 7.723 0.620 RESID 74 (K): N 117.936 117.936 118.835 -0.899 RESID 74 (K): HA 3.644 3.644 3.582 0.062 RESID 74 (K): C 177.694 177.694 178.395 -0.701 RESID 74 (K): CA 60.321 60.321 59.243 1.078 RESID 74 (K): CB 32.675 32.675 32.072 0.603 RESID 74 (K): H 7.934 7.934 7.830 0.104 RESID 75 (K): N 116.863 116.863 119.206 -2.343 RESID 75 (K): HA 3.979 3.979 3.995 -0.016 RESID 75 (K): C 178.884 178.884 178.748 0.136 RESID 75 (K): CA 59.409 59.409 59.111 0.298 RESID 75 (K): CB 32.497 32.497 32.028 0.469 RESID 75 (K): H 7.371 7.371 7.654 -0.283 RESID 76 (W): N 121.108 121.108 121.720 -0.612 RESID 76 (W): HA 4.197 4.197 4.208 -0.011 RESID 76 (W): C 177.618 177.618 177.694 -0.076 RESID 76 (W): CA 61.726 61.726 61.348 0.378 RESID 76 (W): CB 29.993 29.993 28.885 1.108 RESID 76 (W): H 8.156 8.156 7.895 0.261 RESID 77 (A): N 120.099 120.099 120.993 -0.894 RESID 77 (A): HA 4.099 4.099 3.554 0.545 RESID 77 (A): C 179.125 179.125 179.820 -0.695 RESID 77 (A): CA 55.648 55.648 54.756 0.892 RESID 77 (A): CB 18.319 18.319 18.084 0.235 RESID 77 (A): H 8.883 8.883 8.072 0.811 RESID 78 (L): N 116.584 116.584 118.998 -2.414 RESID 78 (L): HA 4.131 4.131 3.894 0.237 RESID 78 (L): C 179.828 179.828 179.237 0.591 RESID 78 (L): CA 57.843 57.843 57.860 -0.017 RESID 78 (L): CB 41.698 41.698 41.735 -0.037 RESID 78 (L): H 8.238 8.238 8.237 0.001 RESID 79 (E): N 121.435 121.435 119.063 2.372 RESID 79 (E): HA 4.103 4.103 3.984 0.119 RESID 79 (E): C 180.004 180.004 179.329 0.675 RESID 79 (E): CA 59.370 59.370 59.136 0.234 RESID 79 (E): CB 29.122 29.122 29.551 -0.429 RESID 79 (E): H 8.296 8.296 7.617 0.679 RESID 80 (V): N 122.863 122.863 120.535 2.328 RESID 80 (V): HA 3.355 3.355 3.356 -0.001 RESID 80 (V): C 177.044 177.044 177.412 -0.368 RESID 80 (V): CA 66.469 66.469 66.359 0.110 RESID 80 (V): CB 30.698 30.698 31.202 -0.504 RESID 80 (V): H 8.603 8.603 7.990 0.613 RESID 81 (A): N 122.490 122.490 121.330 1.160 RESID 81 (A): HA 3.733 3.733 3.816 -0.083 RESID 81 (A): C 178.529 178.529 179.404 -0.875 RESID 81 (A): CA 55.645 55.645 55.341 0.304 RESID 81 (A): CB 18.415 18.415 18.236 0.179 RESID 81 (A): H 7.684 7.684 7.863 -0.179 RESID 82 (N): N 114.569 114.569 114.940 -0.371 RESID 82 (N): HA 4.378 4.378 4.404 -0.026 RESID 82 (N): C 177.505 177.505 177.377 0.128 RESID 82 (N): CA 56.203 56.203 55.358 0.845 RESID 82 (N): CB 38.834 38.834 38.550 0.284 RESID 82 (N): H 7.752 7.752 8.137 -0.385 RESID 83 (K): N 121.384 121.384 122.080 -0.696 RESID 83 (K): HA 4.094 4.094 4.052 0.042 RESID 83 (K): C 179.037 179.037 178.394 0.643 RESID 83 (K): CA 59.075 59.075 58.598 0.477 RESID 83 (K): CB 32.148 32.148 31.758 0.390 RESID 83 (K): H 8.343 8.343 7.574 0.769 RESID 84 (I): N 120.298 120.298 118.920 1.378 RESID 84 (I): HA 3.485 3.485 3.678 -0.193 RESID 84 (I): C 177.063 177.063 177.682 -0.619 RESID 84 (I): CA 66.188 66.188 64.896 1.292 RESID 84 (I): CB 38.388 38.388 37.663 0.725 RESID 84 (I): H 8.496 8.496 7.627 0.869 RESID 85 (A): HA 3.816 3.816 3.900 -0.084 RESID 85 (A): C 179.891 179.891 179.335 0.556 RESID 85 (A): CA 55.791 55.791 55.342 0.449 RESID 85 (A): CB 18.048 18.048 18.224 -0.176 RESID 85 (A): H 7.768 7.768 7.836 -0.068 RESID 86 (N): N 116.155 116.155 115.859 0.296 RESID 86 (N): HA 4.535 4.535 4.490 0.044 RESID 86 (N): C 178.423 178.423 177.564 0.859 RESID 86 (N): CA 56.106 56.106 55.460 0.646 RESID 86 (N): CB 38.784 38.784 38.471 0.313 RESID 86 (N): H 8.355 8.355 7.800 0.555 RESID 87 (E): N 120.806 120.806 119.252 1.554 RESID 87 (E): HA 4.176 4.176 4.068 0.108 RESID 87 (E): C 178.381 178.381 178.556 -0.175 RESID 87 (E): CA 58.909 58.909 58.550 0.359 RESID 87 (E): CB 29.652 29.652 29.520 0.132 RESID 87 (E): H 8.431 8.431 8.007 0.424 RESID 88 (L): N 115.825 115.825 117.387 -1.562 RESID 88 (L): HA 4.356 4.356 4.333 0.023 RESID 88 (L): C 177.442 177.442 178.001 -0.559 RESID 88 (L): CA 54.577 54.577 55.484 -0.907 RESID 88 (L): CB 43.500 43.500 42.547 0.953 RESID 88 (L): H 7.547 7.547 7.770 -0.223 RESID 89 (G): N 109.579 109.579 106.641 2.938 RESID 89 (G): C 174.321 174.321 174.164 0.157 RESID 89 (G): CA 46.508 46.508 45.298 1.210 RESID 89 (G): H 7.934 7.934 7.682 0.252 RESID 90 (A): N 120.990 120.990 121.921 -0.931 RESID 90 (A): HA 4.649 4.649 4.522 0.127 RESID 90 (A): C 177.053 177.053 176.528 0.525 RESID 90 (A): CA 51.074 51.074 51.400 -0.326 RESID 90 (A): CB 21.819 21.819 20.549 1.270 RESID 90 (A): H 8.017 8.017 7.644 0.373 RESID 91 (K): N 120.615 120.615 119.375 1.240 RESID 91 (K): HA 4.416 4.416 4.320 0.096 RESID 91 (K): C 175.765 175.765 176.202 -0.437 RESID 91 (K): CA 56.179 56.179 55.476 0.703 RESID 91 (K): CB 32.742 32.742 33.042 -0.300 RESID 91 (K): H 8.366 8.366 8.459 -0.093 RESID 92 (Q): N 119.273 119.273 118.005 1.268 RESID 92 (Q): HA 5.161 5.161 4.456 0.705 RESID 92 (Q): C 175.136 175.136 175.870 -0.734 RESID 92 (Q): CA 54.110 54.110 54.728 -0.618 RESID 92 (Q): CB 30.681 30.681 29.940 0.741 RESID 92 (Q): H 8.495 8.495 8.297 0.198 RESID 93 (S): N 117.003 117.003 115.034 1.969 RESID 93 (S): HA 4.781 4.781 4.899 -0.118 RESID 93 (S): C 173.735 173.735 174.320 -0.585 RESID 93 (S): CA 57.819 57.819 57.429 0.390 RESID 93 (S): CB 64.648 64.648 64.464 0.184 RESID 93 (S): H 8.441 8.441 8.392 0.049 RESID 94 (T): HA 4.781 4.781 4.492 0.289 RESID 94 (T): CA 61.111 61.111 61.023 0.088 RESID 94 (T): CB 71.032 71.032 69.343 1.689 RESID 95 (T): N 119.923 119.923 126.039 -6.116 RESID 95 (T): HA 5.098 5.098 4.574 0.524 RESID 95 (T): CA 60.438 60.438 61.519 -1.081 RESID 95 (T): CB 70.780 70.780 69.737 1.043 RESID 95 (T): H 8.762 8.762 8.623 0.139 RESID 96 (T): HA 4.367 4.367 4.441 -0.074 RESID 96 (T): CA 61.740 61.740 62.039 -0.299 RESID 96 (T): CB 70.992 70.992 69.124 1.868 RESID 97 (T): N 120.315 120.315 118.015 2.300 RESID 97 (T): HA 5.363 5.363 4.817 0.546 RESID 97 (T): CA 61.379 61.379 61.456 -0.077 RESID 97 (T): CB 71.216 71.216 69.713 1.503 RESID 97 (T): H 8.999 8.999 8.531 0.468 RESID 98 (D): HA 5.192 5.192 4.757 0.435 RESID 98 (D): C 175.672 175.672 175.941 -0.269 RESID 98 (D): CA 52.593 52.593 53.041 -0.449 RESID 98 (D): CB 41.735 41.735 43.330 -1.595 RESID 99 (G): N 111.919 111.919 109.236 2.683 RESID 99 (G): C 174.049 174.049 173.826 0.223 RESID 99 (G): CA 45.026 45.026 45.445 -0.419 RESID 99 (G): H 7.817 7.817 8.531 -0.714 RESID 100 (D): HA 4.554 4.554 4.863 -0.309 RESID 100 (D): C 177.518 177.518 175.440 2.078 RESID 100 (D): CA 57.488 57.488 55.117 2.371 RESID 100 (D): CB 41.637 41.637 43.246 -1.609 RESID 101 (T): N 112.835 112.835 117.693 -4.858 RESID 101 (T): HA 4.613 4.613 4.925 -0.312 RESID 101 (T): C 173.003 173.003 173.545 -0.542 RESID 101 (T): CA 60.857 60.857 62.238 -1.381 RESID 101 (T): CB 70.589 70.589 70.071 0.518 RESID 101 (T): H 7.819 7.819 8.161 -0.342 RESID 102 (F): N 126.633 126.633 129.505 -2.872 RESID 102 (F): HA 4.891 4.891 4.558 0.333 RESID 102 (F): C 173.286 173.286 173.480 -0.194 RESID 102 (F): CA 57.173 57.173 58.114 -0.941 RESID 102 (F): CB 40.719 40.719 41.495 -0.776 RESID 102 (F): H 8.581 8.581 8.729 -0.148 RESID 103 (E): N 125.528 125.528 126.516 -0.988 RESID 103 (E): HA 5.237 5.237 5.258 -0.021 RESID 103 (E): C 173.851 173.851 174.309 -0.458 RESID 103 (E): CA 54.060 54.060 54.223 -0.163 RESID 103 (E): CB 34.318 34.318 34.521 -0.203 RESID 103 (E): H 7.986 7.986 8.269 -0.283 RESID 104 (V): N 124.582 124.582 124.671 -0.089 RESID 104 (V): HA 4.644 4.644 4.563 0.081 RESID 104 (V): C 173.763 173.763 174.596 -0.833 RESID 104 (V): CA 59.963 59.963 60.933 -0.970 RESID 104 (V): CB 34.370 34.370 33.742 0.628 RESID 104 (V): H 9.245 9.245 8.874 0.371 RESID 105 (E): N 127.755 127.755 128.940 -1.185 RESID 105 (E): HA 5.252 5.252 4.733 0.519 RESID 105 (E): C 174.572 174.572 175.272 -0.700 RESID 105 (E): CA 54.359 54.359 55.215 -0.856 RESID 105 (E): CB 32.818 32.818 31.188 1.630 RESID 105 (E): H 9.040 9.040 8.717 0.323 RESID 106 (V): N 127.452 127.452 125.936 1.516 RESID 106 (V): HA 4.768 4.768 4.220 0.548 RESID 106 (V): C 174.692 174.692 174.765 -0.073 RESID 106 (V): CA 60.423 60.423 61.548 -1.125 RESID 106 (V): CB 34.142 34.142 31.953 2.189 RESID 106 (V): H 9.315 9.315 8.477 0.838 RESID 107 (I): N 127.006 127.006 128.677 -1.671 RESID 107 (I): HA 4.617 4.617 4.278 0.339 RESID 107 (I): C 176.187 176.187 175.226 0.961 RESID 107 (I): CA 60.406 60.406 60.968 -0.562 RESID 107 (I): CB 38.521 38.521 37.737 0.784 RESID 107 (I): H 8.814 8.814 8.338 0.476 RESID 108 (L): N 128.313 128.313 129.621 -1.308 RESID 108 (L): HA 4.757 4.757 4.583 0.174 RESID 108 (L): C 176.058 176.058 175.516 0.542 RESID 108 (L): CA 54.124 54.124 53.838 0.286 RESID 108 (L): CB 43.074 43.074 42.424 0.650 RESID 108 (L): H 8.652 8.652 8.421 0.231 RESID 109 (E): HA 4.532 4.532 4.551 -0.019 RESID 109 (E): C 175.408 175.408 175.883 -0.475 RESID 109 (E): CA 55.361 55.361 55.508 -0.147 RESID 109 (E): CB 30.647 30.647 30.214 0.433 RESID 110 (L): N 125.467 125.467 126.615 -1.148 RESID 110 (L): HA 4.401 4.401 4.544 -0.143 RESID 110 (L): C 176.854 176.854 176.288 0.566 RESID 110 (L): CA 54.969 54.969 53.875 1.094 RESID 110 (L): CB 42.515 42.515 40.925 1.590 RESID 110 (L): H 8.402 8.402 8.563 -0.161 RESID 111 (E): N 121.575 121.575 122.660 -1.085 RESID 111 (E): HA 4.261 4.261 4.077 0.184 RESID 111 (E): CA 56.521 56.521 56.019 0.502 RESID 111 (E): CB 30.291 30.291 28.674 1.617 RESID 111 (E): H 8.607 8.607 8.038 0.569 N HA C CA CB H RESID 4 (K): ----- 2.221 1.812 0.265 0.852 ----- RESID 5 (E): 0.256 0.182 1.241 -0.053 -0.352 0.866 RESID 6 (L): 0.077 -0.008 -0.960 0.163 0.916 0.053 RESID 7 (R): -2.374 0.118 -0.405 -1.387 1.664 -0.422 RESID 8 (V): -0.931 -0.192 -0.748 -0.485 0.762 0.495 RESID 9 (E): -1.386 -0.104 0.016 1.024 -0.494 0.083 RESID 10 (I): -0.474 0.557 -0.110 -1.167 1.146 0.194 RESID 11 (K): -3.562 0.750 0.569 0.397 2.252 0.397 RESID 12 (I): -4.510 0.998 1.223 0.212 1.940 0.540 RESID 13 (D): 1.127 0.252 -0.612 0.044 1.646 0.645 RESID 14 (C): 2.133 0.086 -0.723 -0.152 -0.490 0.820 RESID 15 (G): 2.312 ----- 1.741 1.133 ----- 1.463 RESID 16 (N): ----- 0.335 0.553 -0.247 1.063 ----- RESID 17 (D): -8.181 -0.165 0.794 0.131 -0.326 0.380 RESID 18 (D): 2.261 0.314 -0.431 -1.800 0.874 -0.552 RESID 19 (K): 2.263 0.023 0.627 -0.209 -0.139 0.127 RESID 20 (E): 4.106 0.236 0.075 0.084 0.643 0.841 RESID 21 (T): 3.249 -0.181 -0.376 1.151 -0.272 -0.431 RESID 22 (T): -3.279 0.094 -0.884 -0.720 0.266 -0.263 RESID 23 (Y): -3.618 0.076 -0.803 -0.448 1.603 0.068 RESID 24 (D): -3.855 -0.685 -2.067 0.551 0.317 -0.034 RESID 25 (L): 4.526 -0.776 0.444 -0.440 -3.091 0.773 RESID 26 (Y): 6.024 -0.784 1.414 -0.298 -1.966 0.277 RESID 27 (F): -3.076 0.156 1.460 2.820 -1.161 -0.448 RESID 28 (S): -5.109 0.325 -0.272 -0.468 -0.510 -0.194 RESID 29 (K): 5.087 0.216 1.252 -2.378 -1.484 -0.166 RESID 30 (A): ----- -0.316 ----- 2.148 -0.433 ----- RESID 31 (E): -3.350 0.140 0.823 0.704 -0.390 0.306 RESID 32 (E): 1.656 0.054 0.857 -0.062 1.012 -0.767 RESID 33 (A): -0.036 0.054 0.560 0.536 -0.138 0.114 RESID 34 (K): 1.228 0.047 0.355 -0.218 0.002 -0.250 RESID 35 (E): 0.265 0.035 0.427 0.451 0.286 0.321 RESID 36 (L): 0.482 -0.015 -1.424 0.128 0.761 0.300 RESID 37 (L): -1.237 -0.246 -0.219 0.769 0.399 -0.817 RESID 38 (K): -2.493 -0.131 -0.619 -0.058 0.402 -0.690 RESID 39 (K): -0.770 -0.067 0.655 0.337 0.536 -0.123 RESID 40 (V): -0.094 0.050 0.893 0.254 -0.215 1.036 RESID 41 (A): -1.371 0.015 -0.060 -0.312 0.375 0.347 RESID 42 (E): -0.148 -0.067 0.321 0.472 0.428 0.144 RESID 43 (K): 0.678 -0.384 0.726 1.185 -0.119 0.202 RESID 44 (A): -0.477 0.203 0.028 0.128 -0.436 0.552 RESID 45 (A): -1.284 0.104 -0.130 0.664 -0.132 0.759 RESID 46 (D): -1.601 0.037 -0.521 0.173 1.386 -0.078 RESID 47 (K): 0.009 -0.030 -0.265 1.068 0.509 0.064 RESID 48 (I): 2.407 -0.143 1.824 2.224 1.160 1.016 RESID 49 (K): 0.600 -0.092 1.110 1.399 0.279 0.872 RESID 50 (K): 0.855 0.217 0.886 0.099 0.405 0.415 RESID 51 (Q): 3.545 -0.131 1.415 0.393 -1.958 0.760 RESID 52 (G): -1.431 ----- 2.366 1.709 ----- -0.007 RESID 53 (C): 0.433 -0.470 -0.076 1.659 -2.078 -0.553 RESID 54 (K): 1.178 -0.380 -1.896 0.338 -0.413 0.192 RESID 55 (R): -2.548 0.760 0.913 -1.319 0.686 -0.243 RESID 56 (V): -3.694 0.416 -1.376 -0.010 0.516 -0.047 RESID 57 (K): -0.469 0.963 0.095 -0.443 1.151 0.238 RESID 58 (I): -0.794 0.840 0.090 -0.366 2.336 0.623 RESID 59 (R): -2.928 0.937 0.083 -0.545 2.246 0.638 RESID 60 (F): -8.855 0.181 0.018 -0.528 -1.790 -0.451 RESID 61 (E): -5.486 0.261 1.630 0.030 0.656 1.695 RESID 62 (K): -4.768 -0.051 0.440 2.072 -0.230 0.041 RESID 63 (K): -0.630 0.078 0.087 0.304 -0.345 0.244 RESID 64 (G): ----- ----- -0.085 0.038 ----- ----- RESID 65 (L): -4.395 0.074 1.326 -0.251 1.882 -0.021 RESID 66 (D): -1.806 0.300 -1.481 -5.342 -0.189 -0.438 RESID 67 (D): 4.051 -0.291 1.257 2.838 -0.225 0.389 RESID 68 (D): -1.626 -0.072 0.242 0.018 0.859 -0.438 RESID 69 (A): 1.221 -0.607 -0.023 0.243 0.609 -0.139 RESID 70 (R): -3.283 -0.323 -0.065 0.867 0.742 -0.026 RESID 71 (K): -0.727 -0.134 0.897 0.442 0.240 -0.308 RESID 72 (K): 0.535 -0.213 0.186 0.760 0.495 0.234 RESID 73 (A): 2.166 0.672 -1.103 0.859 0.101 0.620 RESID 74 (K): -0.899 0.062 -0.701 1.078 0.603 0.104 RESID 75 (K): -2.343 -0.016 0.136 0.298 0.469 -0.283 RESID 76 (W): -0.612 -0.011 -0.076 0.378 1.108 0.261 RESID 77 (A): -0.894 0.545 -0.695 0.892 0.235 0.811 RESID 78 (L): -2.414 0.237 0.591 -0.017 -0.037 0.001 RESID 79 (E): 2.372 0.119 0.675 0.234 -0.429 0.679 RESID 80 (V): 2.328 -0.001 -0.368 0.110 -0.504 0.613 RESID 81 (A): 1.160 -0.083 -0.875 0.304 0.179 -0.179 RESID 82 (N): -0.371 -0.026 0.128 0.845 0.284 -0.385 RESID 83 (K): -0.696 0.042 0.643 0.477 0.390 0.769 RESID 84 (I): 1.378 -0.193 -0.619 1.292 0.725 0.869 RESID 85 (A): ----- -0.084 0.556 0.449 -0.176 -0.068 RESID 86 (N): 0.296 0.044 0.859 0.646 0.313 0.555 RESID 87 (E): 1.554 0.108 -0.175 0.359 0.132 0.424 RESID 88 (L): -1.562 0.023 -0.559 -0.907 0.953 -0.223 RESID 89 (G): 2.938 ----- 0.157 1.210 ----- 0.252 RESID 90 (A): -0.931 0.127 0.525 -0.326 1.270 0.373 RESID 91 (K): 1.240 0.096 -0.437 0.703 -0.300 -0.093 RESID 92 (Q): 1.268 0.705 -0.734 -0.618 0.741 0.198 RESID 93 (S): 1.969 -0.118 -0.585 0.390 0.184 0.049 RESID 94 (T): ----- 0.289 ----- 0.088 1.689 ----- RESID 95 (T): -6.116 0.524 ----- -1.081 1.043 0.139 RESID 96 (T): ----- -0.074 ----- -0.299 1.868 ----- RESID 97 (T): 2.300 0.546 ----- -0.077 1.503 0.468 RESID 98 (D): ----- 0.435 -0.269 -0.449 -1.595 ----- RESID 99 (G): 2.683 ----- 0.223 -0.419 ----- -0.714 RESID 100 (D): ----- -0.309 2.078 2.371 -1.609 ----- RESID 101 (T): -4.858 -0.312 -0.542 -1.381 0.518 -0.342 RESID 102 (F): -2.872 0.333 -0.194 -0.941 -0.776 -0.148 RESID 103 (E): -0.988 -0.021 -0.458 -0.163 -0.203 -0.283 RESID 104 (V): -0.089 0.081 -0.833 -0.970 0.628 0.371 RESID 105 (E): -1.185 0.519 -0.700 -0.856 1.630 0.323 RESID 106 (V): 1.516 0.548 -0.073 -1.125 2.189 0.838 RESID 107 (I): -1.671 0.339 0.961 -0.562 0.784 0.476 RESID 108 (L): -1.308 0.174 0.542 0.286 0.650 0.231 RESID 109 (E): ----- -0.019 -0.475 -0.147 0.433 ----- RESID 110 (L): -1.148 -0.143 0.566 1.094 1.590 -0.161 RESID 111 (E): -1.085 0.184 ----- 0.502 1.617 0.569 DATA CS_STAT_INFO N RMS: 2.733 ppm Count: 98 Average Difference: 0.520 +/- 2.697 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 104 Average Difference: -0.103 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 0.865 ppm Count: 102 Average Difference: -0.150 +/- 0.856 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 109 Average Difference: -0.155 +/- 1.037 ppm DATA CS_STAT_INFO CB RMS: 1.050 ppm Count: 104 Average Difference: -0.339 +/- 0.998 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 99 Average Difference: -0.189 +/- 0.479 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.120 4.120 4.930 -0.810 RESID 2 (A): CA 52.161 52.161 52.118 0.043 RESID 2 (A): CB 19.392 19.392 20.600 -1.208 RESID 4 (K): HA 4.378 4.378 4.468 -0.090 RESID 4 (K): C 176.563 176.563 175.293 1.270 RESID 4 (K): CA 56.384 56.384 55.667 0.717 RESID 4 (K): CB 33.156 33.156 34.704 -1.548 RESID 5 (E): N 122.511 122.511 121.378 1.133 RESID 5 (E): HA 4.377 4.377 4.365 0.012 RESID 5 (E): C 176.099 176.099 175.565 0.534 RESID 5 (E): CA 56.384 56.384 56.913 -0.529 RESID 5 (E): CB 29.803 29.803 28.011 1.792 RESID 5 (E): H 8.601 8.601 8.492 0.109 RESID 6 (L): N 124.063 124.063 126.541 -2.478 RESID 6 (L): HA 4.399 4.399 4.234 0.165 RESID 6 (L): C 175.082 175.082 174.960 0.122 RESID 6 (L): CA 54.725 54.725 53.344 1.381 RESID 6 (L): CB 42.213 42.213 42.201 0.012 RESID 6 (L): H 8.409 8.409 7.791 0.618 RESID 7 (R): N 122.244 122.244 124.160 -1.916 RESID 7 (R): HA 4.445 4.445 4.221 0.224 RESID 7 (R): C 174.768 174.768 175.201 -0.433 RESID 7 (R): CA 54.690 54.690 54.371 0.319 RESID 7 (R): CB 32.090 32.090 30.548 1.542 RESID 7 (R): H 8.016 8.016 8.226 -0.210 RESID 8 (V): N 123.767 123.767 119.045 4.722 RESID 8 (V): HA 4.292 4.292 4.532 -0.240 RESID 8 (V): C 173.562 173.562 175.514 -1.952 RESID 8 (V): CA 60.842 60.842 60.481 0.361 RESID 8 (V): CB 34.184 34.184 33.595 0.589 RESID 8 (V): H 8.659 8.659 8.388 0.271 RESID 9 (E): N 127.779 127.779 128.053 -0.274 RESID 9 (E): HA 4.890 4.890 4.656 0.234 RESID 9 (E): C 175.446 175.446 175.232 0.214 RESID 9 (E): CA 55.483 55.483 54.784 0.699 RESID 9 (E): CB 30.750 30.750 30.415 0.335 RESID 9 (E): H 8.513 8.513 8.675 -0.162 RESID 10 (I): N 127.770 127.770 125.293 2.477 RESID 10 (I): HA 4.900 4.900 4.428 0.472 RESID 10 (I): C 174.981 174.981 175.232 -0.251 RESID 10 (I): CA 58.424 58.424 59.709 -1.285 RESID 10 (I): CB 38.645 38.645 38.124 0.521 RESID 10 (I): H 9.199 9.199 8.674 0.525 RESID 11 (K): N 125.866 125.866 128.144 -2.278 RESID 11 (K): HA 5.438 5.438 5.114 0.324 RESID 11 (K): C 175.835 175.835 174.781 1.054 RESID 11 (K): CA 54.817 54.817 54.303 0.514 RESID 11 (K): CB 35.060 35.060 35.691 -0.631 RESID 11 (K): H 9.257 9.257 8.938 0.319 RESID 12 (I): N 121.799 121.799 125.853 -4.054 RESID 12 (I): HA 5.299 5.299 4.383 0.916 RESID 12 (I): C 175.132 175.132 174.686 0.446 RESID 12 (I): CA 59.134 59.134 58.775 0.359 RESID 12 (I): CB 39.666 39.666 37.956 1.710 RESID 12 (I): H 9.075 9.075 8.382 0.693 RESID 13 (D): N 129.263 129.263 127.744 1.519 RESID 13 (D): HA 5.209 5.209 4.812 0.397 RESID 13 (D): C 175.898 175.898 174.985 0.913 RESID 13 (D): CA 52.731 52.731 52.855 -0.124 RESID 13 (D): CB 43.750 43.750 43.284 0.466 RESID 13 (D): H 9.415 9.415 8.478 0.937 RESID 14 (C): N 122.767 122.767 124.603 -1.836 RESID 14 (C): HA 4.932 4.932 4.875 0.057 RESID 14 (C): C 174.228 174.228 175.708 -1.480 RESID 14 (C): CA 58.269 58.269 57.127 1.142 RESID 14 (C): CB 28.447 28.447 28.323 0.124 RESID 14 (C): H 9.274 9.274 8.584 0.690 RESID 15 (G): N 110.606 110.606 116.589 -5.983 RESID 15 (G): C 173.986 173.986 173.385 0.601 RESID 15 (G): CA 45.892 45.892 46.097 -0.205 RESID 15 (G): H 8.919 8.919 8.255 0.664 RESID 16 (N): HA 4.796 4.796 4.719 0.077 RESID 16 (N): C 175.157 175.157 174.210 0.947 RESID 16 (N): CA 53.181 53.181 53.225 -0.044 RESID 16 (N): CB 38.955 38.955 39.080 -0.125 RESID 17 (D): N 118.767 118.767 125.796 -7.029 RESID 17 (D): HA 4.589 4.589 4.426 0.163 RESID 17 (D): C 175.493 175.493 176.646 -1.153 RESID 17 (D): CA 54.533 54.533 56.248 -1.715 RESID 17 (D): CB 40.992 40.992 41.703 -0.711 RESID 17 (D): H 8.409 8.409 8.719 -0.310 RESID 18 (D): N 119.912 119.912 115.877 4.035 RESID 18 (D): HA 4.606 4.606 4.328 0.278 RESID 18 (D): C 175.870 175.870 174.610 1.260 RESID 18 (D): CA 54.242 54.242 55.620 -1.378 RESID 18 (D): CB 41.116 41.116 40.102 1.014 RESID 18 (D): H 8.291 8.291 8.071 0.220 RESID 19 (K): N 120.828 120.828 117.551 3.277 RESID 19 (K): HA 4.439 4.439 4.463 -0.024 RESID 19 (K): C 176.121 176.121 174.964 1.157 RESID 19 (K): CA 55.646 55.646 54.414 1.232 RESID 19 (K): CB 33.015 33.015 35.192 -2.177 RESID 19 (K): H 8.140 8.140 7.553 0.587 RESID 20 (E): N 123.292 123.292 122.806 0.486 RESID 20 (E): HA 4.540 4.540 4.225 0.315 RESID 20 (E): C 176.413 176.413 175.668 0.745 RESID 20 (E): CA 56.518 56.518 56.736 -0.218 RESID 20 (E): CB 30.543 30.543 29.600 0.943 RESID 20 (E): H 8.645 8.645 8.820 -0.175 RESID 21 (T): N 119.747 119.747 122.747 -3.000 RESID 21 (T): HA 4.517 4.517 4.503 0.014 RESID 21 (T): C 173.148 173.148 172.927 0.221 RESID 21 (T): CA 61.989 61.989 61.639 0.350 RESID 21 (T): CB 70.485 70.485 70.584 -0.099 RESID 21 (T): H 8.589 8.589 8.327 0.262 RESID 22 (T): N 119.539 119.539 121.445 -1.906 RESID 22 (T): HA 5.342 5.342 5.082 0.260 RESID 22 (T): C 173.148 173.148 173.244 -0.096 RESID 22 (T): CA 60.977 60.977 61.172 -0.195 RESID 22 (T): CB 70.490 70.490 71.529 -1.039 RESID 22 (T): H 8.191 8.191 8.074 0.117 RESID 23 (Y): N 123.279 123.279 123.885 -0.606 RESID 23 (Y): HA 4.654 4.654 4.625 0.029 RESID 23 (Y): C 173.400 173.400 174.796 -1.396 RESID 23 (Y): CA 56.982 56.982 56.933 0.049 RESID 23 (Y): CB 42.318 42.318 40.168 2.150 RESID 23 (Y): H 9.268 9.268 8.538 0.730 RESID 24 (D): N 121.837 121.837 123.947 -2.110 RESID 24 (D): HA 4.844 4.844 4.789 0.055 RESID 24 (D): C 173.400 173.400 175.479 -2.079 RESID 24 (D): CA 53.469 53.469 54.660 -1.191 RESID 24 (D): CB 41.941 41.941 41.546 0.395 RESID 24 (D): H 8.484 8.484 8.606 -0.122 RESID 25 (L): N 126.268 126.268 123.734 2.534 RESID 25 (L): HA 4.100 4.100 4.317 -0.217 RESID 25 (L): C 174.677 174.677 176.503 -1.826 RESID 25 (L): CA 52.733 52.733 54.860 -2.127 RESID 25 (L): CB 42.626 42.626 42.790 -0.164 RESID 25 (L): H 8.619 8.619 8.492 0.127 RESID 26 (Y): N 123.695 123.695 114.357 9.338 RESID 26 (Y): HA 4.635 4.635 4.120 0.515 RESID 26 (Y): C 176.833 176.833 174.324 2.509 RESID 26 (Y): CA 56.282 56.282 58.477 -2.195 RESID 26 (Y): CB 38.143 38.143 37.357 0.786 RESID 26 (Y): H 8.465 8.465 7.543 0.922 RESID 27 (F): N 119.951 119.951 120.506 -0.555 RESID 27 (F): HA 4.786 4.786 4.808 -0.022 RESID 27 (F): C 176.205 176.205 175.711 0.494 RESID 27 (F): CA 60.136 60.136 56.729 3.407 RESID 27 (F): CB 38.455 38.455 41.871 -3.416 RESID 27 (F): H 7.991 7.991 8.293 -0.302 RESID 28 (S): N 114.987 114.987 115.406 -0.419 RESID 28 (S): HA 4.455 4.455 4.751 -0.296 RESID 28 (S): C 174.517 174.517 173.580 0.937 RESID 28 (S): CA 59.489 59.489 57.939 1.550 RESID 28 (S): CB 62.828 62.828 64.926 -2.098 RESID 28 (S): H 8.508 8.508 8.730 -0.222 RESID 29 (K): N 123.721 123.721 120.484 3.237 RESID 29 (K): HA 4.653 4.653 4.579 0.074 RESID 29 (K): C 175.954 175.954 175.659 0.295 RESID 29 (K): CA 54.695 54.695 55.119 -0.424 RESID 29 (K): CB 31.548 31.548 35.895 -4.347 RESID 29 (K): H 7.723 7.723 7.674 0.049 RESID 30 (A): HA 4.072 4.072 4.137 -0.065 RESID 30 (A): CA 55.547 55.547 55.107 0.440 RESID 30 (A): CB 18.771 18.771 18.169 0.602 RESID 31 (E): N 117.703 117.703 119.251 -1.548 RESID 31 (E): HA 4.178 4.178 4.052 0.126 RESID 31 (E): C 179.251 179.251 179.320 -0.069 RESID 31 (E): CA 59.596 59.596 59.906 -0.310 RESID 31 (E): CB 28.599 28.599 29.266 -0.667 RESID 31 (E): H 9.034 9.034 8.747 0.287 RESID 32 (E): N 121.084 121.084 119.532 1.552 RESID 32 (E): HA 4.185 4.185 4.178 0.007 RESID 32 (E): C 179.251 179.251 178.818 0.433 RESID 32 (E): CA 59.217 59.217 58.959 0.258 RESID 32 (E): CB 29.331 29.331 29.350 -0.019 RESID 32 (E): H 8.046 8.046 8.361 -0.315 RESID 33 (A): N 122.906 122.906 123.264 -0.358 RESID 33 (A): HA 4.090 4.090 4.218 -0.128 RESID 33 (A): C 180.244 180.244 179.283 0.961 RESID 33 (A): CA 55.519 55.519 55.450 0.069 RESID 33 (A): CB 17.968 17.968 18.368 -0.400 RESID 33 (A): H 8.383 8.383 8.408 -0.025 RESID 34 (K): N 119.560 119.560 118.741 0.819 RESID 34 (K): HA 4.190 4.190 4.170 0.020 RESID 34 (K): C 179.198 179.198 178.693 0.505 RESID 34 (K): CA 59.481 59.481 59.442 0.039 RESID 34 (K): CB 32.452 32.452 32.535 -0.083 RESID 34 (K): H 7.885 7.885 8.163 -0.278 RESID 35 (E): N 121.053 121.053 120.856 0.197 RESID 35 (E): HA 4.181 4.181 4.147 0.034 RESID 35 (E): C 179.288 179.288 179.070 0.218 RESID 35 (E): CA 59.391 59.391 59.216 0.175 RESID 35 (E): CB 29.344 29.344 29.148 0.196 RESID 35 (E): H 8.042 8.042 7.878 0.164 RESID 36 (L): N 121.053 121.053 119.893 1.160 RESID 36 (L): HA 4.237 4.237 4.317 -0.080 RESID 36 (L): C 177.982 177.982 179.461 -1.479 RESID 36 (L): CA 57.737 57.737 57.291 0.446 RESID 36 (L): CB 41.941 41.941 41.084 0.857 RESID 36 (L): H 8.434 8.434 7.791 0.643 RESID 37 (L): N 120.035 120.035 121.779 -1.744 RESID 37 (L): HA 3.616 3.616 3.816 -0.200 RESID 37 (L): C 178.070 178.070 178.354 -0.284 RESID 37 (L): CA 59.549 59.549 58.848 0.701 RESID 37 (L): CB 42.148 42.148 41.658 0.490 RESID 37 (L): H 7.883 7.883 8.684 -0.801 RESID 38 (K): N 116.604 116.604 118.941 -2.337 RESID 38 (K): HA 3.796 3.796 3.886 -0.090 RESID 38 (K): C 178.246 178.246 178.751 -0.505 RESID 38 (K): CA 59.515 59.515 59.775 -0.260 RESID 38 (K): CB 32.595 32.595 32.256 0.339 RESID 38 (K): H 7.102 7.102 8.081 -0.979 RESID 39 (K): N 118.823 118.823 119.094 -0.271 RESID 39 (K): HA 4.155 4.155 4.005 0.150 RESID 39 (K): C 179.464 179.464 179.104 0.360 RESID 39 (K): CA 59.126 59.126 59.614 -0.488 RESID 39 (K): CB 32.694 32.694 32.462 0.232 RESID 39 (K): H 7.752 7.752 7.642 0.110 RESID 40 (V): N 119.336 119.336 119.300 0.036 RESID 40 (V): HA 3.353 3.353 3.573 -0.220 RESID 40 (V): C 178.612 178.612 177.862 0.750 RESID 40 (V): CA 66.336 66.336 66.358 -0.022 RESID 40 (V): CB 31.152 31.152 31.381 -0.229 RESID 40 (V): H 8.925 8.925 8.136 0.789 RESID 41 (A): N 120.709 120.709 122.426 -1.717 RESID 41 (A): HA 3.895 3.895 3.911 -0.016 RESID 41 (A): C 179.163 179.163 179.711 -0.548 RESID 41 (A): CA 55.025 55.025 55.294 -0.268 RESID 41 (A): CB 18.695 18.695 18.209 0.486 RESID 41 (A): H 8.001 8.001 7.847 0.154 RESID 42 (E): N 117.330 117.330 118.146 -0.816 RESID 42 (E): HA 3.936 3.936 4.024 -0.088 RESID 42 (E): C 179.452 179.452 179.309 0.143 RESID 42 (E): CA 59.611 59.611 59.215 0.396 RESID 42 (E): CB 29.739 29.739 29.681 0.058 RESID 42 (E): H 8.197 8.197 7.745 0.452 RESID 43 (K): N 119.586 119.586 118.743 0.843 RESID 43 (K): HA 4.198 4.198 4.434 -0.236 RESID 43 (K): C 179.595 179.595 179.051 0.544 RESID 43 (K): CA 58.769 58.769 57.724 1.045 RESID 43 (K): CB 32.071 32.071 31.780 0.291 RESID 43 (K): H 8.119 8.119 8.111 0.008 RESID 44 (A): N 121.948 121.948 121.121 0.827 RESID 44 (A): HA 4.266 4.266 4.109 0.157 RESID 44 (A): C 178.937 178.937 178.865 0.072 RESID 44 (A): CA 54.990 54.990 54.770 0.220 RESID 44 (A): CB 17.801 17.801 18.171 -0.370 RESID 44 (A): H 8.396 8.396 7.985 0.411 RESID 45 (A): N 118.814 118.814 120.995 -2.181 RESID 45 (A): HA 3.957 3.957 4.005 -0.048 RESID 45 (A): C 178.887 178.887 179.527 -0.640 RESID 45 (A): CA 55.568 55.568 54.993 0.575 RESID 45 (A): CB 18.027 18.027 18.175 -0.148 RESID 45 (A): H 8.519 8.519 7.771 0.748 RESID 46 (D): N 116.930 116.930 118.794 -1.864 RESID 46 (D): HA 4.399 4.399 4.390 0.009 RESID 46 (D): C 178.020 178.020 178.742 -0.722 RESID 46 (D): CA 57.640 57.640 57.431 0.209 RESID 46 (D): CB 41.836 41.836 40.363 1.473 RESID 46 (D): H 7.852 7.852 8.039 -0.187 RESID 47 (K): N 119.467 119.467 118.884 0.583 RESID 47 (K): HA 4.093 4.093 4.154 -0.061 RESID 47 (K): C 178.924 178.924 178.863 0.061 RESID 47 (K): CA 59.672 59.672 58.253 1.419 RESID 47 (K): CB 32.511 32.511 31.950 0.561 RESID 47 (K): H 7.692 7.692 7.345 0.347 RESID 48 (I): N 119.929 119.929 118.962 0.967 RESID 48 (I): HA 3.740 3.740 4.012 -0.272 RESID 48 (I): C 179.025 179.025 178.525 0.500 RESID 48 (I): CA 64.978 64.978 64.516 0.462 RESID 48 (I): CB 38.292 38.292 37.917 0.375 RESID 48 (I): H 8.585 8.585 7.845 0.740 RESID 49 (K): N 119.534 119.534 120.179 -0.645 RESID 49 (K): HA 4.017 4.017 4.047 -0.030 RESID 49 (K): C 179.025 179.025 178.612 0.413 RESID 49 (K): CA 59.647 59.647 59.139 0.508 RESID 49 (K): CB 32.601 32.601 32.449 0.152 RESID 49 (K): H 8.353 8.353 7.943 0.410 RESID 50 (K): N 117.423 117.423 116.477 0.946 RESID 50 (K): HA 4.216 4.216 4.165 0.051 RESID 50 (K): C 178.510 178.510 176.959 1.551 RESID 50 (K): CA 58.497 58.497 57.478 1.019 RESID 50 (K): CB 33.322 33.322 33.178 0.144 RESID 50 (K): H 7.996 7.996 7.729 0.267 RESID 51 (Q): N 115.137 115.137 116.498 -1.361 RESID 51 (Q): HA 4.481 4.481 4.517 -0.036 RESID 51 (Q): C 177.292 177.292 174.650 2.642 RESID 51 (Q): CA 56.007 56.007 54.569 1.438 RESID 51 (Q): CB 29.940 29.940 31.941 -2.001 RESID 51 (Q): H 8.384 8.384 7.450 0.934 RESID 52 (G): N 109.119 109.119 109.439 -0.320 RESID 52 (G): C 174.391 174.391 174.628 -0.237 RESID 52 (G): CA 46.560 46.560 44.992 1.568 RESID 52 (G): H 8.218 8.218 8.493 -0.275 RESID 53 (C): N 116.935 116.935 119.029 -2.094 RESID 53 (C): HA 4.485 4.485 4.539 -0.054 RESID 53 (C): C 173.989 173.989 174.682 -0.693 RESID 53 (C): CA 58.148 58.148 57.395 0.753 RESID 53 (C): CB 28.714 28.714 30.459 -1.745 RESID 53 (C): H 7.623 7.623 7.963 -0.340 RESID 54 (K): N 120.659 120.659 120.561 0.098 RESID 54 (K): HA 4.500 4.500 4.623 -0.123 RESID 54 (K): C 174.793 174.793 175.644 -0.851 RESID 54 (K): CA 56.326 56.326 56.108 0.218 RESID 54 (K): CB 33.710 33.710 36.062 -2.353 RESID 54 (K): H 8.765 8.765 8.293 0.472 RESID 55 (R): N 117.927 117.927 120.316 -2.389 RESID 55 (R): HA 5.443 5.443 4.724 0.719 RESID 55 (R): C 174.517 174.517 173.675 0.842 RESID 55 (R): CA 54.589 54.589 55.442 -0.853 RESID 55 (R): CB 33.616 33.616 33.604 0.012 RESID 55 (R): H 7.603 7.603 7.567 0.036 RESID 56 (V): N 122.079 122.079 125.099 -3.020 RESID 56 (V): HA 4.825 4.825 4.759 0.066 RESID 56 (V): C 173.311 173.311 174.843 -1.532 RESID 56 (V): CA 60.285 60.285 60.369 -0.084 RESID 56 (V): CB 34.930 34.930 34.529 0.401 RESID 56 (V): H 8.853 8.853 8.861 -0.008 RESID 57 (K): N 125.849 125.849 126.037 -0.188 RESID 57 (K): HA 5.604 5.604 4.877 0.727 RESID 57 (K): C 174.881 174.881 174.812 0.069 RESID 57 (K): CA 54.738 54.738 55.288 -0.550 RESID 57 (K): CB 35.935 35.935 35.749 0.186 RESID 57 (K): H 8.819 8.819 9.006 -0.187 RESID 58 (I): N 125.213 125.213 125.948 -0.735 RESID 58 (I): HA 5.167 5.167 4.427 0.740 RESID 58 (I): C 174.981 174.981 174.422 0.559 RESID 58 (I): CA 60.596 60.596 60.896 -0.300 RESID 58 (I): CB 40.859 40.859 38.932 1.927 RESID 58 (I): H 9.204 9.204 8.804 0.400 RESID 59 (R): N 124.047 124.047 128.924 -4.877 RESID 59 (R): HA 6.101 6.101 5.463 0.638 RESID 59 (R): C 175.144 175.144 174.380 0.764 RESID 59 (R): CA 54.091 54.091 54.466 -0.375 RESID 59 (R): CB 36.035 36.035 34.333 1.702 RESID 59 (R): H 9.467 9.467 8.974 0.493 RESID 60 (F): N 113.223 113.223 125.819 -12.596 RESID 60 (F): HA 5.204 5.204 4.915 0.289 RESID 60 (F): C 173.110 173.110 173.114 -0.004 RESID 60 (F): CA 56.931 56.931 57.358 -0.427 RESID 60 (F): CB 42.380 42.380 43.690 -1.310 RESID 60 (F): H 8.451 8.451 8.867 -0.416 RESID 61 (E): N 121.333 121.333 125.584 -4.251 RESID 61 (E): HA 4.644 4.644 4.202 0.442 RESID 61 (E): C 177.147 177.147 175.278 1.869 RESID 61 (E): CA 55.965 55.965 56.469 -0.505 RESID 61 (E): CB 30.698 30.698 29.792 0.906 RESID 61 (E): H 9.572 9.572 8.193 1.379 RESID 62 (K): N 121.311 121.311 124.315 -3.004 RESID 62 (K): HA 4.343 4.343 4.360 -0.017 RESID 62 (K): C 177.398 177.398 175.912 1.486 RESID 62 (K): CA 58.185 58.185 55.065 3.120 RESID 62 (K): CB 32.937 32.937 32.099 0.838 RESID 62 (K): H 8.160 8.160 8.703 -0.543 RESID 63 (K): N 120.742 120.742 118.353 2.389 RESID 63 (K): HA 4.118 4.118 4.368 -0.250 RESID 63 (K): C 177.015 177.015 177.972 -0.957 RESID 63 (K): CA 58.693 58.693 56.969 1.724 RESID 63 (K): CB 31.677 31.677 32.619 -0.942 RESID 63 (K): H 8.028 8.028 7.663 0.365 RESID 64 (G): C 174.039 174.039 173.798 0.241 RESID 64 (G): CA 44.863 44.863 45.091 -0.228 RESID 65 (L): N 119.849 119.849 115.773 4.076 RESID 65 (L): HA 4.624 4.624 4.720 -0.096 RESID 65 (L): C 177.493 177.493 175.525 1.968 RESID 65 (L): CA 54.128 54.128 53.116 1.012 RESID 65 (L): CB 43.686 43.686 44.232 -0.546 RESID 65 (L): H 7.836 7.836 7.321 0.515 RESID 66 (D): N 123.296 123.296 117.800 5.496 RESID 66 (D): HA 4.672 4.672 4.777 -0.105 RESID 66 (D): C 175.471 175.471 176.337 -0.866 RESID 66 (D): CA 52.820 52.820 52.779 0.041 RESID 66 (D): CB 41.017 41.017 43.943 -2.926 RESID 66 (D): H 8.226 8.226 7.917 0.309 RESID 67 (D): N 118.859 118.859 120.915 -2.056 RESID 67 (D): HA 4.243 4.243 4.286 -0.043 RESID 67 (D): C 178.121 178.121 177.723 0.398 RESID 67 (D): CA 58.473 58.473 57.069 1.404 RESID 67 (D): CB 41.067 41.067 41.110 -0.043 RESID 67 (D): H 8.529 8.529 8.619 -0.090 RESID 68 (D): N 119.187 119.187 119.724 -0.537 RESID 68 (D): HA 4.340 4.340 4.354 -0.014 RESID 68 (D): C 177.807 177.807 178.199 -0.392 RESID 68 (D): CA 57.481 57.481 57.518 -0.037 RESID 68 (D): CB 41.459 41.459 40.787 0.672 RESID 68 (D): H 8.244 8.244 8.135 0.109 RESID 69 (A): N 122.537 122.537 121.193 1.344 RESID 69 (A): HA 3.628 3.628 4.093 -0.465 RESID 69 (A): C 179.452 179.452 179.587 -0.135 RESID 69 (A): CA 55.016 55.016 54.627 0.389 RESID 69 (A): CB 19.163 19.163 18.448 0.715 RESID 69 (A): H 8.191 8.191 8.062 0.129 RESID 70 (R): N 115.799 115.799 119.295 -3.496 RESID 70 (R): HA 3.723 3.723 3.896 -0.173 RESID 70 (R): C 178.183 178.183 177.987 0.196 RESID 70 (R): CA 60.348 60.348 59.546 0.802 RESID 70 (R): CB 30.612 30.612 30.213 0.399 RESID 70 (R): H 8.419 8.419 8.395 0.024 RESID 71 (K): N 118.170 118.170 118.671 -0.501 RESID 71 (K): HA 3.837 3.837 4.006 -0.169 RESID 71 (K): C 179.891 179.891 178.867 1.024 RESID 71 (K): CA 59.650 59.650 59.050 0.600 RESID 71 (K): CB 32.419 32.419 32.128 0.291 RESID 71 (K): H 7.781 7.781 7.859 -0.078 RESID 72 (K): N 119.730 119.730 117.391 2.339 RESID 72 (K): HA 3.736 3.736 4.043 -0.307 RESID 72 (K): C 178.874 178.874 178.497 0.377 RESID 72 (K): CA 59.573 59.573 59.264 0.309 RESID 72 (K): CB 32.393 32.393 31.944 0.449 RESID 72 (K): H 7.835 7.835 7.589 0.246 RESID 73 (A): N 123.068 123.068 122.293 0.775 RESID 73 (A): HA 3.755 3.755 3.585 0.170 RESID 73 (A): C 178.246 178.246 179.035 -0.789 RESID 73 (A): CA 55.350 55.350 54.223 1.127 RESID 73 (A): CB 17.646 17.646 17.567 0.080 RESID 73 (A): H 8.343 8.343 7.612 0.731 RESID 74 (K): N 117.936 117.936 119.449 -1.513 RESID 74 (K): HA 3.644 3.644 3.852 -0.208 RESID 74 (K): C 177.694 177.694 178.362 -0.668 RESID 74 (K): CA 60.321 60.321 59.595 0.726 RESID 74 (K): CB 32.675 32.675 32.248 0.426 RESID 74 (K): H 7.934 7.934 7.961 -0.027 RESID 75 (K): N 116.863 116.863 118.953 -2.090 RESID 75 (K): HA 3.979 3.979 3.972 0.007 RESID 75 (K): C 178.884 178.884 178.586 0.298 RESID 75 (K): CA 59.409 59.409 59.393 0.016 RESID 75 (K): CB 32.497 32.497 32.186 0.311 RESID 75 (K): H 7.371 7.371 7.603 -0.232 RESID 76 (W): N 121.108 121.108 121.111 -0.003 RESID 76 (W): HA 4.197 4.197 4.165 0.032 RESID 76 (W): C 177.618 177.618 177.830 -0.212 RESID 76 (W): CA 61.726 61.726 61.389 0.337 RESID 76 (W): CB 29.993 29.993 28.994 0.999 RESID 76 (W): H 8.156 8.156 7.844 0.312 RESID 77 (A): N 120.099 120.099 120.373 -0.274 RESID 77 (A): HA 4.099 4.099 3.898 0.201 RESID 77 (A): C 179.125 179.125 179.944 -0.819 RESID 77 (A): CA 55.648 55.648 54.831 0.817 RESID 77 (A): CB 18.319 18.319 18.427 -0.108 RESID 77 (A): H 8.883 8.883 7.981 0.902 RESID 78 (L): N 116.584 116.584 119.990 -3.406 RESID 78 (L): HA 4.131 4.131 3.915 0.216 RESID 78 (L): C 179.828 179.828 179.196 0.632 RESID 78 (L): CA 57.843 57.843 57.949 -0.106 RESID 78 (L): CB 41.698 41.698 41.843 -0.144 RESID 78 (L): H 8.238 8.238 7.908 0.330 RESID 79 (E): N 121.435 121.435 119.096 2.339 RESID 79 (E): HA 4.103 4.103 3.953 0.150 RESID 79 (E): C 180.004 180.004 179.276 0.728 RESID 79 (E): CA 59.370 59.370 59.340 0.030 RESID 79 (E): CB 29.122 29.122 29.548 -0.426 RESID 79 (E): H 8.296 8.296 7.778 0.518 RESID 80 (V): N 122.863 122.863 119.710 3.153 RESID 80 (V): HA 3.355 3.355 3.477 -0.121 RESID 80 (V): C 177.044 177.044 177.309 -0.265 RESID 80 (V): CA 66.469 66.469 66.137 0.332 RESID 80 (V): CB 30.698 30.698 30.860 -0.162 RESID 80 (V): H 8.603 8.603 7.838 0.765 RESID 81 (A): N 122.490 122.490 123.102 -0.612 RESID 81 (A): HA 3.733 3.733 3.843 -0.110 RESID 81 (A): C 178.529 178.529 179.358 -0.829 RESID 81 (A): CA 55.645 55.645 55.650 -0.005 RESID 81 (A): CB 18.415 18.415 18.217 0.198 RESID 81 (A): H 7.684 7.684 7.892 -0.208 RESID 82 (N): N 114.569 114.569 114.969 -0.400 RESID 82 (N): HA 4.378 4.378 4.470 -0.092 RESID 82 (N): C 177.505 177.505 177.637 -0.132 RESID 82 (N): CA 56.203 56.203 55.823 0.380 RESID 82 (N): CB 38.834 38.834 38.550 0.284 RESID 82 (N): H 7.752 7.752 8.079 -0.327 RESID 83 (K): N 121.384 121.384 121.999 -0.615 RESID 83 (K): HA 4.094 4.094 4.066 0.028 RESID 83 (K): C 179.037 179.037 178.449 0.588 RESID 83 (K): CA 59.075 59.075 58.547 0.528 RESID 83 (K): CB 32.148 32.148 31.836 0.312 RESID 83 (K): H 8.343 8.343 7.572 0.771 RESID 84 (I): N 120.298 120.298 119.004 1.294 RESID 84 (I): HA 3.485 3.485 3.640 -0.155 RESID 84 (I): C 177.063 177.063 177.762 -0.699 RESID 84 (I): CA 66.188 66.188 65.495 0.693 RESID 84 (I): CB 38.388 38.388 37.831 0.557 RESID 84 (I): H 8.496 8.496 7.810 0.686 RESID 85 (A): HA 3.816 3.816 3.882 -0.066 RESID 85 (A): C 179.891 179.891 178.933 0.958 RESID 85 (A): CA 55.791 55.791 55.224 0.567 RESID 85 (A): CB 18.048 18.048 18.184 -0.136 RESID 85 (A): H 7.768 7.768 7.825 -0.057 RESID 86 (N): N 116.155 116.155 115.783 0.372 RESID 86 (N): HA 4.535 4.535 4.499 0.036 RESID 86 (N): C 178.423 178.423 177.384 1.039 RESID 86 (N): CA 56.106 56.106 55.664 0.442 RESID 86 (N): CB 38.784 38.784 38.766 0.018 RESID 86 (N): H 8.355 8.355 7.859 0.496 RESID 87 (E): N 120.806 120.806 118.506 2.300 RESID 87 (E): HA 4.176 4.176 4.081 0.095 RESID 87 (E): C 178.381 178.381 178.302 0.079 RESID 87 (E): CA 58.909 58.909 58.307 0.602 RESID 87 (E): CB 29.652 29.652 29.428 0.224 RESID 87 (E): H 8.431 8.431 8.083 0.348 RESID 88 (L): N 115.825 115.825 116.368 -0.543 RESID 88 (L): HA 4.356 4.356 4.404 -0.048 RESID 88 (L): C 177.442 177.442 178.064 -0.622 RESID 88 (L): CA 54.577 54.577 55.236 -0.659 RESID 88 (L): CB 43.500 43.500 42.714 0.786 RESID 88 (L): H 7.547 7.547 7.676 -0.129 RESID 89 (G): N 109.579 109.579 106.366 3.213 RESID 89 (G): C 174.321 174.321 174.287 0.034 RESID 89 (G): CA 46.508 46.508 45.858 0.650 RESID 89 (G): H 7.934 7.934 7.605 0.329 RESID 90 (A): N 120.990 120.990 121.469 -0.479 RESID 90 (A): HA 4.649 4.649 4.136 0.513 RESID 90 (A): C 177.053 177.053 176.729 0.324 RESID 90 (A): CA 51.074 51.074 53.152 -2.078 RESID 90 (A): CB 21.819 21.819 20.394 1.425 RESID 90 (A): H 8.017 8.017 7.582 0.435 RESID 91 (K): N 120.615 120.615 118.565 2.050 RESID 91 (K): HA 4.416 4.416 4.593 -0.177 RESID 91 (K): C 175.765 175.765 175.982 -0.217 RESID 91 (K): CA 56.179 56.179 55.157 1.022 RESID 91 (K): CB 32.742 32.742 34.775 -2.033 RESID 91 (K): H 8.366 8.366 8.010 0.356 RESID 92 (Q): N 119.273 119.273 118.246 1.027 RESID 92 (Q): HA 5.161 5.161 4.661 0.500 RESID 92 (Q): C 175.136 175.136 175.459 -0.323 RESID 92 (Q): CA 54.110 54.110 54.704 -0.594 RESID 92 (Q): CB 30.681 30.681 30.696 -0.015 RESID 92 (Q): H 8.495 8.495 8.407 0.088 RESID 93 (S): N 117.003 117.003 113.284 3.719 RESID 93 (S): HA 4.781 4.781 4.721 0.060 RESID 93 (S): C 173.735 173.735 174.191 -0.456 RESID 93 (S): CA 57.819 57.819 56.872 0.947 RESID 93 (S): CB 64.648 64.648 64.707 -0.058 RESID 93 (S): H 8.441 8.441 8.251 0.190 RESID 94 (T): HA 4.781 4.781 4.558 0.223 RESID 94 (T): CA 61.111 61.111 61.284 -0.173 RESID 94 (T): CB 71.032 71.032 70.301 0.731 RESID 95 (T): N 119.923 119.923 124.497 -4.574 RESID 95 (T): HA 5.098 5.098 4.677 0.421 RESID 95 (T): CA 60.438 60.438 61.542 -1.104 RESID 95 (T): CB 70.780 70.780 70.901 -0.121 RESID 95 (T): H 8.762 8.762 8.493 0.269 RESID 96 (T): HA 4.367 4.367 4.494 -0.127 RESID 96 (T): CA 61.740 61.740 62.098 -0.358 RESID 96 (T): CB 70.992 70.992 69.039 1.953 RESID 97 (T): N 120.315 120.315 119.110 1.205 RESID 97 (T): HA 5.363 5.363 4.655 0.708 RESID 97 (T): CA 61.379 61.379 61.810 -0.431 RESID 97 (T): CB 71.216 71.216 70.152 1.064 RESID 97 (T): H 8.999 8.999 8.414 0.585 RESID 98 (D): HA 5.192 5.192 4.350 0.842 RESID 98 (D): C 175.672 175.672 177.102 -1.430 RESID 98 (D): CA 52.593 52.593 56.172 -3.579 RESID 98 (D): CB 41.735 41.735 40.622 1.113 RESID 99 (G): N 111.919 111.919 109.024 2.895 RESID 99 (G): C 174.049 174.049 173.831 0.218 RESID 99 (G): CA 45.026 45.026 45.592 -0.566 RESID 99 (G): H 7.817 7.817 8.588 -0.771 RESID 100 (D): HA 4.554 4.554 4.847 -0.293 RESID 100 (D): C 177.518 177.518 174.874 2.644 RESID 100 (D): CA 57.488 57.488 54.368 3.120 RESID 100 (D): CB 41.637 41.637 42.061 -0.424 RESID 101 (T): N 112.835 112.835 115.989 -3.154 RESID 101 (T): HA 4.613 4.613 3.907 0.706 RESID 101 (T): C 173.003 173.003 173.500 -0.497 RESID 101 (T): CA 60.857 60.857 63.795 -2.938 RESID 101 (T): CB 70.589 70.589 68.963 1.627 RESID 101 (T): H 7.819 7.819 8.460 -0.641 RESID 102 (F): N 126.633 126.633 126.970 -0.337 RESID 102 (F): HA 4.891 4.891 4.653 0.238 RESID 102 (F): C 173.286 173.286 173.908 -0.622 RESID 102 (F): CA 57.173 57.173 57.862 -0.689 RESID 102 (F): CB 40.719 40.719 40.832 -0.113 RESID 102 (F): H 8.581 8.581 8.502 0.079 RESID 103 (E): N 125.528 125.528 129.461 -3.933 RESID 103 (E): HA 5.237 5.237 5.352 -0.115 RESID 103 (E): C 173.851 173.851 174.400 -0.549 RESID 103 (E): CA 54.060 54.060 54.231 -0.171 RESID 103 (E): CB 34.318 34.318 33.645 0.673 RESID 103 (E): H 7.986 7.986 8.327 -0.341 RESID 104 (V): N 124.582 124.582 126.716 -2.134 RESID 104 (V): HA 4.644 4.644 4.324 0.320 RESID 104 (V): C 173.763 173.763 174.236 -0.473 RESID 104 (V): CA 59.963 59.963 61.501 -1.538 RESID 104 (V): CB 34.370 34.370 32.638 1.732 RESID 104 (V): H 9.245 9.245 8.829 0.416 RESID 105 (E): N 127.755 127.755 129.133 -1.378 RESID 105 (E): HA 5.252 5.252 5.007 0.245 RESID 105 (E): C 174.572 174.572 174.967 -0.395 RESID 105 (E): CA 54.359 54.359 54.273 0.086 RESID 105 (E): CB 32.818 32.818 32.041 0.777 RESID 105 (E): H 9.040 9.040 8.779 0.261 RESID 106 (V): N 127.452 127.452 127.636 -0.184 RESID 106 (V): HA 4.768 4.768 4.198 0.570 RESID 106 (V): C 174.692 174.692 174.771 -0.079 RESID 106 (V): CA 60.423 60.423 61.802 -1.379 RESID 106 (V): CB 34.142 34.142 32.095 2.047 RESID 106 (V): H 9.315 9.315 8.698 0.617 RESID 107 (I): N 127.006 127.006 128.916 -1.910 RESID 107 (I): HA 4.617 4.617 4.243 0.374 RESID 107 (I): C 176.187 176.187 174.985 1.202 RESID 107 (I): CA 60.406 60.406 59.605 0.801 RESID 107 (I): CB 38.521 38.521 36.208 2.313 RESID 107 (I): H 8.814 8.814 8.019 0.795 RESID 108 (L): N 128.313 128.313 128.916 -0.603 RESID 108 (L): HA 4.757 4.757 4.609 0.148 RESID 108 (L): C 176.058 176.058 175.864 0.194 RESID 108 (L): CA 54.124 54.124 53.876 0.248 RESID 108 (L): CB 43.074 43.074 42.989 0.085 RESID 108 (L): H 8.652 8.652 7.908 0.744 RESID 109 (E): HA 4.532 4.532 4.512 0.020 RESID 109 (E): C 175.408 175.408 175.715 -0.307 RESID 109 (E): CA 55.361 55.361 56.508 -1.147 RESID 109 (E): CB 30.647 30.647 28.993 1.654 RESID 110 (L): N 125.467 125.467 124.207 1.260 RESID 110 (L): HA 4.401 4.401 4.399 0.002 RESID 110 (L): C 176.854 176.854 176.994 -0.140 RESID 110 (L): CA 54.969 54.969 55.833 -0.864 RESID 110 (L): CB 42.515 42.515 42.939 -0.424 RESID 110 (L): H 8.402 8.402 8.285 0.117 RESID 111 (E): N 121.575 121.575 119.531 2.044 RESID 111 (E): HA 4.261 4.261 4.285 -0.024 RESID 111 (E): CA 56.521 56.521 55.491 1.030 RESID 111 (E): CB 30.291 30.291 30.721 -0.430 RESID 111 (E): H 8.607 8.607 7.484 1.123 N HA C CA CB H RESID 4 (K): ----- -0.090 1.270 0.717 -1.548 ----- RESID 5 (E): 1.133 0.012 0.534 -0.529 1.792 0.109 RESID 6 (L): -2.478 0.165 0.122 1.381 0.012 0.618 RESID 7 (R): -1.916 0.224 -0.433 0.319 1.542 -0.210 RESID 8 (V): 4.722 -0.240 -1.952 0.361 0.589 0.271 RESID 9 (E): -0.274 0.234 0.214 0.699 0.335 -0.162 RESID 10 (I): 2.477 0.472 -0.251 -1.285 0.521 0.525 RESID 11 (K): -2.278 0.324 1.054 0.514 -0.631 0.319 RESID 12 (I): -4.054 0.916 0.446 0.359 1.710 0.693 RESID 13 (D): 1.519 0.397 0.913 -0.124 0.466 0.937 RESID 14 (C): -1.836 0.057 -1.480 1.142 0.124 0.690 RESID 15 (G): -5.983 ----- 0.601 -0.205 ----- 0.664 RESID 16 (N): ----- 0.077 0.947 -0.044 -0.125 ----- RESID 17 (D): -7.029 0.163 -1.153 -1.715 -0.711 -0.310 RESID 18 (D): 4.035 0.278 1.260 -1.378 1.014 0.220 RESID 19 (K): 3.277 -0.024 1.157 1.232 -2.177 0.587 RESID 20 (E): 0.486 0.315 0.745 -0.218 0.943 -0.175 RESID 21 (T): -3.000 0.014 0.221 0.350 -0.099 0.262 RESID 22 (T): -1.906 0.260 -0.096 -0.195 -1.039 0.117 RESID 23 (Y): -0.606 0.029 -1.396 0.049 2.150 0.730 RESID 24 (D): -2.110 0.055 -2.079 -1.191 0.395 -0.122 RESID 25 (L): 2.534 -0.217 -1.826 -2.127 -0.164 0.127 RESID 26 (Y): 9.338 0.515 2.509 -2.195 0.786 0.922 RESID 27 (F): -0.555 -0.022 0.494 3.407 -3.416 -0.302 RESID 28 (S): -0.419 -0.296 0.937 1.550 -2.098 -0.222 RESID 29 (K): 3.237 0.074 0.295 -0.424 -4.347 0.049 RESID 30 (A): ----- -0.065 ----- 0.440 0.602 ----- RESID 31 (E): -1.548 0.126 -0.069 -0.310 -0.667 0.287 RESID 32 (E): 1.552 0.007 0.433 0.258 -0.019 -0.315 RESID 33 (A): -0.358 -0.128 0.961 0.069 -0.400 -0.025 RESID 34 (K): 0.819 0.020 0.505 0.039 -0.083 -0.278 RESID 35 (E): 0.197 0.034 0.218 0.175 0.196 0.164 RESID 36 (L): 1.160 -0.080 -1.479 0.446 0.857 0.643 RESID 37 (L): -1.744 -0.200 -0.284 0.701 0.490 -0.801 RESID 38 (K): -2.337 -0.090 -0.505 -0.260 0.339 -0.979 RESID 39 (K): -0.271 0.150 0.360 -0.488 0.232 0.110 RESID 40 (V): 0.036 -0.220 0.750 -0.022 -0.229 0.789 RESID 41 (A): -1.717 -0.016 -0.548 -0.268 0.486 0.154 RESID 42 (E): -0.816 -0.088 0.143 0.396 0.058 0.452 RESID 43 (K): 0.843 -0.236 0.544 1.045 0.291 0.008 RESID 44 (A): 0.827 0.157 0.072 0.220 -0.370 0.411 RESID 45 (A): -2.181 -0.048 -0.640 0.575 -0.148 0.748 RESID 46 (D): -1.864 0.009 -0.722 0.209 1.473 -0.187 RESID 47 (K): 0.583 -0.061 0.061 1.419 0.561 0.347 RESID 48 (I): 0.967 -0.272 0.500 0.462 0.375 0.740 RESID 49 (K): -0.645 -0.030 0.413 0.508 0.152 0.410 RESID 50 (K): 0.946 0.051 1.551 1.019 0.144 0.267 RESID 51 (Q): -1.361 -0.036 2.642 1.438 -2.001 0.934 RESID 52 (G): -0.320 ----- -0.237 1.568 ----- -0.275 RESID 53 (C): -2.094 -0.054 -0.693 0.753 -1.745 -0.340 RESID 54 (K): 0.098 -0.123 -0.851 0.218 -2.353 0.472 RESID 55 (R): -2.389 0.719 0.842 -0.853 0.012 0.036 RESID 56 (V): -3.020 0.066 -1.532 -0.084 0.401 -0.008 RESID 57 (K): -0.188 0.727 0.069 -0.550 0.186 -0.187 RESID 58 (I): -0.735 0.740 0.559 -0.300 1.927 0.400 RESID 59 (R): -4.877 0.638 0.764 -0.375 1.702 0.493 RESID 60 (F): -12.596 0.289 -0.004 -0.427 -1.310 -0.416 RESID 61 (E): -4.251 0.442 1.869 -0.505 0.906 1.379 RESID 62 (K): -3.004 -0.017 1.486 3.120 0.838 -0.543 RESID 63 (K): 2.389 -0.250 -0.957 1.724 -0.942 0.365 RESID 64 (G): ----- ----- 0.241 -0.228 ----- ----- RESID 65 (L): 4.076 -0.096 1.968 1.012 -0.546 0.515 RESID 66 (D): 5.496 -0.105 -0.866 0.041 -2.926 0.309 RESID 67 (D): -2.056 -0.043 0.398 1.404 -0.043 -0.090 RESID 68 (D): -0.537 -0.014 -0.392 -0.037 0.672 0.109 RESID 69 (A): 1.344 -0.465 -0.135 0.389 0.715 0.129 RESID 70 (R): -3.496 -0.173 0.196 0.802 0.399 0.024 RESID 71 (K): -0.501 -0.169 1.024 0.600 0.291 -0.078 RESID 72 (K): 2.339 -0.307 0.377 0.309 0.449 0.246 RESID 73 (A): 0.775 0.170 -0.789 1.127 0.080 0.731 RESID 74 (K): -1.513 -0.208 -0.668 0.726 0.426 -0.027 RESID 75 (K): -2.090 0.007 0.298 0.016 0.311 -0.232 RESID 76 (W): -0.003 0.032 -0.212 0.337 0.999 0.312 RESID 77 (A): -0.274 0.201 -0.819 0.817 -0.108 0.902 RESID 78 (L): -3.406 0.216 0.632 -0.106 -0.144 0.330 RESID 79 (E): 2.339 0.150 0.728 0.030 -0.426 0.518 RESID 80 (V): 3.153 -0.121 -0.265 0.332 -0.162 0.765 RESID 81 (A): -0.612 -0.110 -0.829 -0.005 0.198 -0.208 RESID 82 (N): -0.400 -0.092 -0.132 0.380 0.284 -0.327 RESID 83 (K): -0.615 0.028 0.588 0.528 0.312 0.771 RESID 84 (I): 1.294 -0.155 -0.699 0.693 0.557 0.686 RESID 85 (A): ----- -0.066 0.958 0.567 -0.136 -0.057 RESID 86 (N): 0.372 0.036 1.039 0.442 0.018 0.496 RESID 87 (E): 2.300 0.095 0.079 0.602 0.224 0.348 RESID 88 (L): -0.543 -0.048 -0.622 -0.659 0.786 -0.129 RESID 89 (G): 3.213 ----- 0.034 0.650 ----- 0.329 RESID 90 (A): -0.479 0.513 0.324 -2.078 1.425 0.435 RESID 91 (K): 2.050 -0.177 -0.217 1.022 -2.033 0.356 RESID 92 (Q): 1.027 0.500 -0.323 -0.594 -0.015 0.088 RESID 93 (S): 3.719 0.060 -0.456 0.947 -0.058 0.190 RESID 94 (T): ----- 0.223 ----- -0.173 0.731 ----- RESID 95 (T): -4.574 0.421 ----- -1.104 -0.121 0.269 RESID 96 (T): ----- -0.127 ----- -0.358 1.953 ----- RESID 97 (T): 1.205 0.708 ----- -0.431 1.064 0.585 RESID 98 (D): ----- 0.842 -1.430 -3.579 1.113 ----- RESID 99 (G): 2.895 ----- 0.218 -0.566 ----- -0.771 RESID 100 (D): ----- -0.293 2.644 3.120 -0.424 ----- RESID 101 (T): -3.154 0.706 -0.497 -2.938 1.627 -0.641 RESID 102 (F): -0.337 0.238 -0.622 -0.689 -0.113 0.079 RESID 103 (E): -3.933 -0.115 -0.549 -0.171 0.673 -0.341 RESID 104 (V): -2.134 0.320 -0.473 -1.538 1.732 0.416 RESID 105 (E): -1.378 0.245 -0.395 0.086 0.777 0.261 RESID 106 (V): -0.184 0.570 -0.079 -1.379 2.047 0.617 RESID 107 (I): -1.910 0.374 1.202 0.801 2.313 0.795 RESID 108 (L): -0.603 0.148 0.194 0.248 0.085 0.744 RESID 109 (E): ----- 0.020 -0.307 -1.147 1.654 ----- RESID 110 (L): 1.260 0.002 -0.140 -0.864 -0.424 0.117 RESID 111 (E): 2.044 -0.024 ----- 1.030 -0.430 1.123 DATA CS_STAT_INFO N RMS: 2.832 ppm Count: 98 Average Difference: 0.341 +/- 2.825 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 104 Average Difference: -0.086 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.923 ppm Count: 102 Average Difference: -0.103 +/- 0.922 ppm DATA CS_STAT_INFO CA RMS: 1.060 ppm Count: 109 Average Difference: -0.122 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.147 ppm Count: 104 Average Difference: -0.121 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 99 Average Difference: -0.225 +/- 0.441 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.120 4.120 4.600 -0.480 RESID 2 (A): CA 52.161 52.161 52.264 -0.103 RESID 2 (A): CB 19.392 19.392 19.502 -0.110 RESID 4 (K): HA 4.378 4.378 4.670 -0.292 RESID 4 (K): C 176.563 176.563 175.557 1.006 RESID 4 (K): CA 56.384 56.384 55.570 0.814 RESID 4 (K): CB 33.156 33.156 34.031 -0.875 RESID 5 (E): N 122.511 122.511 121.746 0.765 RESID 5 (E): HA 4.377 4.377 4.269 0.108 RESID 5 (E): C 176.099 176.099 174.546 1.553 RESID 5 (E): CA 56.384 56.384 56.662 -0.278 RESID 5 (E): CB 29.803 29.803 30.272 -0.469 RESID 5 (E): H 8.601 8.601 8.702 -0.101 RESID 6 (L): N 124.063 124.063 124.678 -0.615 RESID 6 (L): HA 4.399 4.399 4.117 0.282 RESID 6 (L): C 175.082 175.082 175.552 -0.470 RESID 6 (L): CA 54.725 54.725 53.709 1.016 RESID 6 (L): CB 42.213 42.213 41.408 0.805 RESID 6 (L): H 8.409 8.409 7.817 0.592 RESID 7 (R): N 122.244 122.244 125.736 -3.492 RESID 7 (R): HA 4.445 4.445 4.601 -0.156 RESID 7 (R): C 174.768 174.768 174.729 0.039 RESID 7 (R): CA 54.690 54.690 55.264 -0.574 RESID 7 (R): CB 32.090 32.090 31.514 0.576 RESID 7 (R): H 8.016 8.016 7.976 0.040 RESID 8 (V): N 123.767 123.767 127.085 -3.318 RESID 8 (V): HA 4.292 4.292 4.369 -0.077 RESID 8 (V): C 173.562 173.562 174.245 -0.683 RESID 8 (V): CA 60.842 60.842 61.170 -0.328 RESID 8 (V): CB 34.184 34.184 31.825 2.359 RESID 8 (V): H 8.659 8.659 8.450 0.209 RESID 9 (E): N 127.779 127.779 129.307 -1.528 RESID 9 (E): HA 4.890 4.890 5.119 -0.229 RESID 9 (E): C 175.446 175.446 175.586 -0.140 RESID 9 (E): CA 55.483 55.483 54.411 1.072 RESID 9 (E): CB 30.750 30.750 30.923 -0.173 RESID 9 (E): H 8.513 8.513 8.307 0.206 RESID 10 (I): N 127.770 127.770 128.195 -0.425 RESID 10 (I): HA 4.900 4.900 4.369 0.531 RESID 10 (I): C 174.981 174.981 175.033 -0.052 RESID 10 (I): CA 58.424 58.424 59.519 -1.095 RESID 10 (I): CB 38.645 38.645 37.096 1.550 RESID 10 (I): H 9.199 9.199 8.862 0.337 RESID 11 (K): N 125.866 125.866 129.915 -4.049 RESID 11 (K): HA 5.438 5.438 4.673 0.765 RESID 11 (K): C 175.835 175.835 174.710 1.125 RESID 11 (K): CA 54.817 54.817 54.448 0.369 RESID 11 (K): CB 35.060 35.060 33.356 1.704 RESID 11 (K): H 9.257 9.257 8.938 0.319 RESID 12 (I): N 121.799 121.799 126.930 -5.131 RESID 12 (I): HA 5.299 5.299 4.424 0.875 RESID 12 (I): C 175.132 175.132 174.587 0.545 RESID 12 (I): CA 59.134 59.134 58.622 0.512 RESID 12 (I): CB 39.666 39.666 39.156 0.510 RESID 12 (I): H 9.075 9.075 8.908 0.167 RESID 13 (D): N 129.263 129.263 127.131 2.132 RESID 13 (D): HA 5.209 5.209 4.962 0.247 RESID 13 (D): C 175.898 175.898 176.232 -0.334 RESID 13 (D): CA 52.731 52.731 52.859 -0.128 RESID 13 (D): CB 43.750 43.750 42.503 1.247 RESID 13 (D): H 9.415 9.415 8.670 0.745 RESID 14 (C): N 122.767 122.767 122.110 0.657 RESID 14 (C): HA 4.932 4.932 4.755 0.177 RESID 14 (C): C 174.228 174.228 175.709 -1.481 RESID 14 (C): CA 58.269 58.269 57.165 1.104 RESID 14 (C): CB 28.447 28.447 27.046 1.401 RESID 14 (C): H 9.274 9.274 8.900 0.374 RESID 15 (G): N 110.606 110.606 110.179 0.427 RESID 15 (G): C 173.986 173.986 173.892 0.094 RESID 15 (G): CA 45.892 45.892 45.563 0.329 RESID 15 (G): H 8.919 8.919 7.899 1.020 RESID 16 (N): HA 4.796 4.796 4.760 0.036 RESID 16 (N): C 175.157 175.157 174.731 0.426 RESID 16 (N): CA 53.181 53.181 52.294 0.887 RESID 16 (N): CB 38.955 38.955 38.809 0.146 RESID 17 (D): N 118.767 118.767 125.727 -6.960 RESID 17 (D): HA 4.589 4.589 4.556 0.033 RESID 17 (D): C 175.493 175.493 176.500 -1.007 RESID 17 (D): CA 54.533 54.533 56.352 -1.819 RESID 17 (D): CB 40.992 40.992 41.298 -0.306 RESID 17 (D): H 8.409 8.409 8.642 -0.233 RESID 18 (D): N 119.912 119.912 118.476 1.436 RESID 18 (D): HA 4.606 4.606 4.397 0.209 RESID 18 (D): C 175.870 175.870 177.521 -1.651 RESID 18 (D): CA 54.242 54.242 56.431 -2.189 RESID 18 (D): CB 41.116 41.116 40.889 0.227 RESID 18 (D): H 8.291 8.291 8.154 0.137 RESID 19 (K): N 120.828 120.828 120.375 0.453 RESID 19 (K): HA 4.439 4.439 4.408 0.031 RESID 19 (K): C 176.121 176.121 175.421 0.700 RESID 19 (K): CA 55.646 55.646 55.505 0.141 RESID 19 (K): CB 33.015 33.015 31.600 1.415 RESID 19 (K): H 8.140 8.140 8.098 0.042 RESID 20 (E): N 123.292 123.292 122.767 0.525 RESID 20 (E): HA 4.540 4.540 4.191 0.349 RESID 20 (E): C 176.413 176.413 177.072 -0.659 RESID 20 (E): CA 56.518 56.518 56.765 -0.247 RESID 20 (E): CB 30.543 30.543 29.860 0.683 RESID 20 (E): H 8.645 8.645 7.921 0.724 RESID 21 (T): N 119.747 119.747 120.789 -1.042 RESID 21 (T): HA 4.517 4.517 4.458 0.059 RESID 21 (T): C 173.148 173.148 173.482 -0.334 RESID 21 (T): CA 61.989 61.989 60.914 1.075 RESID 21 (T): CB 70.485 70.485 68.987 1.498 RESID 21 (T): H 8.589 8.589 8.239 0.350 RESID 22 (T): N 119.539 119.539 121.714 -2.175 RESID 22 (T): HA 5.342 5.342 5.225 0.117 RESID 22 (T): C 173.148 173.148 173.386 -0.238 RESID 22 (T): CA 60.977 60.977 61.305 -0.328 RESID 22 (T): CB 70.490 70.490 71.235 -0.745 RESID 22 (T): H 8.191 8.191 8.240 -0.049 RESID 23 (Y): N 123.279 123.279 124.476 -1.197 RESID 23 (Y): HA 4.654 4.654 4.588 0.066 RESID 23 (Y): C 173.400 173.400 174.595 -1.195 RESID 23 (Y): CA 56.982 56.982 56.858 0.124 RESID 23 (Y): CB 42.318 42.318 40.047 2.271 RESID 23 (Y): H 9.268 9.268 9.077 0.191 RESID 24 (D): N 121.837 121.837 125.883 -4.046 RESID 24 (D): HA 4.844 4.844 5.126 -0.282 RESID 24 (D): C 173.400 173.400 175.474 -2.074 RESID 24 (D): CA 53.469 53.469 53.902 -0.433 RESID 24 (D): CB 41.941 41.941 41.129 0.812 RESID 24 (D): H 8.484 8.484 8.612 -0.128 RESID 25 (L): N 126.268 126.268 120.060 6.208 RESID 25 (L): HA 4.100 4.100 4.869 -0.769 RESID 25 (L): C 174.677 174.677 174.633 0.044 RESID 25 (L): CA 52.733 52.733 53.087 -0.353 RESID 25 (L): CB 42.626 42.626 44.240 -1.614 RESID 25 (L): H 8.619 8.619 8.200 0.419 RESID 26 (Y): N 123.695 123.695 116.974 6.721 RESID 26 (Y): HA 4.635 4.635 5.376 -0.741 RESID 26 (Y): C 176.833 176.833 175.229 1.604 RESID 26 (Y): CA 56.282 56.282 57.028 -0.746 RESID 26 (Y): CB 38.143 38.143 40.708 -2.565 RESID 26 (Y): H 8.465 8.465 8.250 0.215 RESID 27 (F): N 119.951 119.951 120.593 -0.642 RESID 27 (F): HA 4.786 4.786 4.308 0.478 RESID 27 (F): C 176.205 176.205 174.004 2.201 RESID 27 (F): CA 60.136 60.136 59.027 1.109 RESID 27 (F): CB 38.455 38.455 38.902 -0.447 RESID 27 (F): H 7.991 7.991 8.619 -0.628 RESID 28 (S): N 114.987 114.987 115.124 -0.137 RESID 28 (S): HA 4.455 4.455 3.778 0.677 RESID 28 (S): C 174.517 174.517 172.783 1.734 RESID 28 (S): CA 59.489 59.489 57.457 2.032 RESID 28 (S): CB 62.828 62.828 62.743 0.084 RESID 28 (S): H 8.508 8.508 8.398 0.110 RESID 29 (K): N 123.721 123.721 119.088 4.633 RESID 29 (K): HA 4.653 4.653 4.483 0.170 RESID 29 (K): C 175.954 175.954 175.415 0.539 RESID 29 (K): CA 54.695 54.695 54.956 -0.261 RESID 29 (K): CB 31.548 31.548 34.560 -3.012 RESID 29 (K): H 7.723 7.723 7.530 0.193 RESID 30 (A): HA 4.072 4.072 4.025 0.047 RESID 30 (A): CA 55.547 55.547 52.154 3.393 RESID 30 (A): CB 18.771 18.771 18.280 0.491 RESID 31 (E): N 117.703 117.703 119.127 -1.424 RESID 31 (E): HA 4.178 4.178 3.998 0.180 RESID 31 (E): C 179.251 179.251 177.973 1.278 RESID 31 (E): CA 59.596 59.596 58.858 0.737 RESID 31 (E): CB 28.599 28.599 29.376 -0.777 RESID 31 (E): H 9.034 9.034 8.879 0.155 RESID 32 (E): N 121.084 121.084 120.011 1.073 RESID 32 (E): HA 4.185 4.185 4.089 0.096 RESID 32 (E): C 179.251 179.251 178.590 0.661 RESID 32 (E): CA 59.217 59.217 59.007 0.210 RESID 32 (E): CB 29.331 29.331 29.090 0.241 RESID 32 (E): H 8.046 8.046 8.795 -0.749 RESID 33 (A): N 122.906 122.906 121.214 1.692 RESID 33 (A): HA 4.090 4.090 4.201 -0.111 RESID 33 (A): C 180.244 180.244 179.517 0.727 RESID 33 (A): CA 55.519 55.519 54.579 0.940 RESID 33 (A): CB 17.968 17.968 18.416 -0.448 RESID 33 (A): H 8.383 8.383 7.665 0.718 RESID 34 (K): N 119.560 119.560 119.369 0.191 RESID 34 (K): HA 4.190 4.190 4.253 -0.063 RESID 34 (K): C 179.198 179.198 178.369 0.829 RESID 34 (K): CA 59.481 59.481 59.690 -0.209 RESID 34 (K): CB 32.452 32.452 32.419 0.033 RESID 34 (K): H 7.885 7.885 8.012 -0.127 RESID 35 (E): N 121.053 121.053 120.094 0.959 RESID 35 (E): HA 4.181 4.181 4.174 0.007 RESID 35 (E): C 179.288 179.288 179.042 0.246 RESID 35 (E): CA 59.391 59.391 58.940 0.451 RESID 35 (E): CB 29.344 29.344 29.204 0.140 RESID 35 (E): H 8.042 8.042 7.865 0.177 RESID 36 (L): N 121.053 121.053 120.414 0.639 RESID 36 (L): HA 4.237 4.237 4.257 -0.020 RESID 36 (L): C 177.982 177.982 179.092 -1.110 RESID 36 (L): CA 57.737 57.737 57.295 0.442 RESID 36 (L): CB 41.941 41.941 41.191 0.750 RESID 36 (L): H 8.434 8.434 7.547 0.887 RESID 37 (L): N 120.035 120.035 121.498 -1.463 RESID 37 (L): HA 3.616 3.616 3.700 -0.084 RESID 37 (L): C 178.070 178.070 178.230 -0.160 RESID 37 (L): CA 59.549 59.549 58.667 0.882 RESID 37 (L): CB 42.148 42.148 41.475 0.673 RESID 37 (L): H 7.883 7.883 8.433 -0.550 RESID 38 (K): N 116.604 116.604 118.478 -1.874 RESID 38 (K): HA 3.796 3.796 3.841 -0.045 RESID 38 (K): C 178.246 178.246 178.554 -0.308 RESID 38 (K): CA 59.515 59.515 59.766 -0.251 RESID 38 (K): CB 32.595 32.595 32.177 0.418 RESID 38 (K): H 7.102 7.102 7.794 -0.692 RESID 39 (K): N 118.823 118.823 119.463 -0.640 RESID 39 (K): HA 4.155 4.155 4.033 0.122 RESID 39 (K): C 179.464 179.464 178.927 0.537 RESID 39 (K): CA 59.126 59.126 59.491 -0.365 RESID 39 (K): CB 32.694 32.694 32.439 0.255 RESID 39 (K): H 7.752 7.752 7.459 0.293 RESID 40 (V): N 119.336 119.336 119.454 -0.118 RESID 40 (V): HA 3.353 3.353 3.316 0.037 RESID 40 (V): C 178.612 178.612 177.761 0.851 RESID 40 (V): CA 66.336 66.336 66.247 0.089 RESID 40 (V): CB 31.152 31.152 31.419 -0.267 RESID 40 (V): H 8.925 8.925 8.110 0.815 RESID 41 (A): N 120.709 120.709 121.131 -0.422 RESID 41 (A): HA 3.895 3.895 3.871 0.024 RESID 41 (A): C 179.163 179.163 179.731 -0.568 RESID 41 (A): CA 55.025 55.025 55.336 -0.311 RESID 41 (A): CB 18.695 18.695 18.095 0.600 RESID 41 (A): H 8.001 8.001 7.976 0.025 RESID 42 (E): N 117.330 117.330 118.821 -1.491 RESID 42 (E): HA 3.936 3.936 4.029 -0.093 RESID 42 (E): C 179.452 179.452 179.320 0.132 RESID 42 (E): CA 59.611 59.611 59.200 0.411 RESID 42 (E): CB 29.739 29.739 29.303 0.436 RESID 42 (E): H 8.197 8.197 7.791 0.406 RESID 43 (K): N 119.586 119.586 118.604 0.982 RESID 43 (K): HA 4.198 4.198 4.355 -0.157 RESID 43 (K): C 179.595 179.595 179.099 0.496 RESID 43 (K): CA 58.769 58.769 58.655 0.114 RESID 43 (K): CB 32.071 32.071 32.200 -0.129 RESID 43 (K): H 8.119 8.119 8.073 0.046 RESID 44 (A): N 121.948 121.948 121.785 0.163 RESID 44 (A): HA 4.266 4.266 4.203 0.063 RESID 44 (A): C 178.937 178.937 179.243 -0.306 RESID 44 (A): CA 54.990 54.990 54.948 0.042 RESID 44 (A): CB 17.801 17.801 18.323 -0.522 RESID 44 (A): H 8.396 8.396 8.218 0.178 RESID 45 (A): N 118.814 118.814 120.388 -1.574 RESID 45 (A): HA 3.957 3.957 3.935 0.022 RESID 45 (A): C 178.887 178.887 179.352 -0.465 RESID 45 (A): CA 55.568 55.568 54.803 0.765 RESID 45 (A): CB 18.027 18.027 18.197 -0.170 RESID 45 (A): H 8.519 8.519 7.784 0.735 RESID 46 (D): N 116.930 116.930 119.546 -2.616 RESID 46 (D): HA 4.399 4.399 4.399 0.000 RESID 46 (D): C 178.020 178.020 178.751 -0.731 RESID 46 (D): CA 57.640 57.640 57.615 0.025 RESID 46 (D): CB 41.836 41.836 40.587 1.249 RESID 46 (D): H 7.852 7.852 8.206 -0.354 RESID 47 (K): N 119.467 119.467 120.103 -0.636 RESID 47 (K): HA 4.093 4.093 4.135 -0.042 RESID 47 (K): C 178.924 178.924 179.311 -0.387 RESID 47 (K): CA 59.672 59.672 58.817 0.855 RESID 47 (K): CB 32.511 32.511 32.185 0.326 RESID 47 (K): H 7.692 7.692 7.745 -0.054 RESID 48 (I): N 119.929 119.929 119.244 0.685 RESID 48 (I): HA 3.740 3.740 4.108 -0.368 RESID 48 (I): C 179.025 179.025 178.368 0.657 RESID 48 (I): CA 64.978 64.978 64.663 0.315 RESID 48 (I): CB 38.292 38.292 37.920 0.371 RESID 48 (I): H 8.585 8.585 7.815 0.770 RESID 49 (K): N 119.534 119.534 120.324 -0.790 RESID 49 (K): HA 4.017 4.017 4.046 -0.029 RESID 49 (K): C 179.025 179.025 178.382 0.643 RESID 49 (K): CA 59.647 59.647 59.063 0.584 RESID 49 (K): CB 32.601 32.601 32.433 0.168 RESID 49 (K): H 8.353 8.353 7.740 0.613 RESID 50 (K): N 117.423 117.423 116.096 1.327 RESID 50 (K): HA 4.216 4.216 4.192 0.024 RESID 50 (K): C 178.510 178.510 176.374 2.136 RESID 50 (K): CA 58.497 58.497 58.059 0.438 RESID 50 (K): CB 33.322 33.322 33.373 -0.051 RESID 50 (K): H 7.996 7.996 7.804 0.192 RESID 51 (Q): N 115.137 115.137 115.819 -0.682 RESID 51 (Q): HA 4.481 4.481 4.674 -0.193 RESID 51 (Q): C 177.292 177.292 175.017 2.275 RESID 51 (Q): CA 56.007 56.007 54.509 1.498 RESID 51 (Q): CB 29.940 29.940 31.158 -1.218 RESID 51 (Q): H 8.384 8.384 7.924 0.460 RESID 52 (G): N 109.119 109.119 111.001 -1.882 RESID 52 (G): C 174.391 174.391 174.413 -0.022 RESID 52 (G): CA 46.560 46.560 45.467 1.093 RESID 52 (G): H 8.218 8.218 8.948 -0.730 RESID 53 (C): N 116.935 116.935 124.297 -7.362 RESID 53 (C): HA 4.485 4.485 4.294 0.191 RESID 53 (C): C 173.989 173.989 175.647 -1.658 RESID 53 (C): CA 58.148 58.148 58.332 -0.184 RESID 53 (C): CB 28.714 28.714 25.957 2.756 RESID 53 (C): H 7.623 7.623 8.259 -0.636 RESID 54 (K): N 120.659 120.659 124.059 -3.400 RESID 54 (K): HA 4.500 4.500 4.511 -0.011 RESID 54 (K): C 174.793 174.793 176.561 -1.768 RESID 54 (K): CA 56.326 56.326 58.219 -1.893 RESID 54 (K): CB 33.710 33.710 33.291 0.419 RESID 54 (K): H 8.765 8.765 7.973 0.792 RESID 55 (R): N 117.927 117.927 118.720 -0.793 RESID 55 (R): HA 5.443 5.443 4.524 0.919 RESID 55 (R): C 174.517 174.517 173.745 0.772 RESID 55 (R): CA 54.589 54.589 55.415 -0.826 RESID 55 (R): CB 33.616 33.616 32.501 1.115 RESID 55 (R): H 7.603 7.603 7.422 0.181 RESID 56 (V): N 122.079 122.079 126.319 -4.240 RESID 56 (V): HA 4.825 4.825 4.678 0.147 RESID 56 (V): C 173.311 173.311 174.921 -1.610 RESID 56 (V): CA 60.285 60.285 60.393 -0.108 RESID 56 (V): CB 34.930 34.930 34.792 0.138 RESID 56 (V): H 8.853 8.853 8.528 0.325 RESID 57 (K): N 125.849 125.849 127.162 -1.313 RESID 57 (K): HA 5.604 5.604 4.658 0.946 RESID 57 (K): C 174.881 174.881 174.805 0.076 RESID 57 (K): CA 54.738 54.738 55.160 -0.422 RESID 57 (K): CB 35.935 35.935 34.887 1.048 RESID 57 (K): H 8.819 8.819 9.035 -0.216 RESID 58 (I): N 125.213 125.213 126.143 -0.930 RESID 58 (I): HA 5.167 5.167 4.365 0.802 RESID 58 (I): C 174.981 174.981 174.781 0.200 RESID 58 (I): CA 60.596 60.596 61.041 -0.445 RESID 58 (I): CB 40.859 40.859 38.468 2.391 RESID 58 (I): H 9.204 9.204 8.677 0.527 RESID 59 (R): N 124.047 124.047 126.767 -2.720 RESID 59 (R): HA 6.101 6.101 5.484 0.617 RESID 59 (R): C 175.144 175.144 175.242 -0.098 RESID 59 (R): CA 54.091 54.091 54.174 -0.083 RESID 59 (R): CB 36.035 36.035 33.765 2.270 RESID 59 (R): H 9.467 9.467 8.628 0.839 RESID 60 (F): N 113.223 113.223 122.796 -9.573 RESID 60 (F): HA 5.204 5.204 4.830 0.374 RESID 60 (F): C 173.110 173.110 173.230 -0.120 RESID 60 (F): CA 56.931 56.931 56.713 0.218 RESID 60 (F): CB 42.380 42.380 43.939 -1.559 RESID 60 (F): H 8.451 8.451 8.947 -0.496 RESID 61 (E): N 121.333 121.333 126.159 -4.826 RESID 61 (E): HA 4.644 4.644 4.142 0.502 RESID 61 (E): C 177.147 177.147 174.677 2.470 RESID 61 (E): CA 55.965 55.965 56.269 -0.304 RESID 61 (E): CB 30.698 30.698 30.084 0.614 RESID 61 (E): H 9.572 9.572 7.903 1.669 RESID 62 (K): N 121.311 121.311 128.220 -6.909 RESID 62 (K): HA 4.343 4.343 4.452 -0.109 RESID 62 (K): C 177.398 177.398 174.919 2.479 RESID 62 (K): CA 58.185 58.185 54.985 3.200 RESID 62 (K): CB 32.937 32.937 32.306 0.631 RESID 62 (K): H 8.160 8.160 8.292 -0.132 RESID 63 (K): N 120.742 120.742 124.993 -4.251 RESID 63 (K): HA 4.118 4.118 4.311 -0.193 RESID 63 (K): C 177.015 177.015 175.876 1.139 RESID 63 (K): CA 58.693 58.693 57.388 1.305 RESID 63 (K): CB 31.677 31.677 33.801 -2.124 RESID 63 (K): H 8.028 8.028 8.113 -0.085 RESID 64 (G): C 174.039 174.039 173.669 0.370 RESID 64 (G): CA 44.863 44.863 44.810 0.053 RESID 65 (L): N 119.849 119.849 118.184 1.665 RESID 65 (L): HA 4.624 4.624 4.885 -0.261 RESID 65 (L): C 177.493 177.493 174.838 2.655 RESID 65 (L): CA 54.128 54.128 53.772 0.356 RESID 65 (L): CB 43.686 43.686 42.997 0.689 RESID 65 (L): H 7.836 7.836 7.452 0.384 RESID 66 (D): N 123.296 123.296 118.528 4.768 RESID 66 (D): HA 4.672 4.672 4.896 -0.224 RESID 66 (D): C 175.471 175.471 176.017 -0.546 RESID 66 (D): CA 52.820 52.820 53.001 -0.181 RESID 66 (D): CB 41.017 41.017 43.173 -2.156 RESID 66 (D): H 8.226 8.226 8.239 -0.013 RESID 67 (D): N 118.859 118.859 121.594 -2.735 RESID 67 (D): HA 4.243 4.243 4.314 -0.071 RESID 67 (D): C 178.121 178.121 177.431 0.690 RESID 67 (D): CA 58.473 58.473 56.739 1.734 RESID 67 (D): CB 41.067 41.067 41.071 -0.004 RESID 67 (D): H 8.529 8.529 8.714 -0.185 RESID 68 (D): N 119.187 119.187 119.598 -0.411 RESID 68 (D): HA 4.340 4.340 4.322 0.018 RESID 68 (D): C 177.807 177.807 177.964 -0.157 RESID 68 (D): CA 57.481 57.481 57.564 -0.083 RESID 68 (D): CB 41.459 41.459 40.858 0.601 RESID 68 (D): H 8.244 8.244 8.334 -0.090 RESID 69 (A): N 122.537 122.537 121.289 1.248 RESID 69 (A): HA 3.628 3.628 4.122 -0.494 RESID 69 (A): C 179.452 179.452 179.571 -0.119 RESID 69 (A): CA 55.016 55.016 54.817 0.199 RESID 69 (A): CB 19.163 19.163 18.426 0.737 RESID 69 (A): H 8.191 8.191 7.485 0.706 RESID 70 (R): N 115.799 115.799 119.379 -3.580 RESID 70 (R): HA 3.723 3.723 4.001 -0.278 RESID 70 (R): C 178.183 178.183 178.022 0.161 RESID 70 (R): CA 60.348 60.348 59.368 0.980 RESID 70 (R): CB 30.612 30.612 30.091 0.520 RESID 70 (R): H 8.419 8.419 7.658 0.761 RESID 71 (K): N 118.170 118.170 119.615 -1.445 RESID 71 (K): HA 3.837 3.837 3.858 -0.021 RESID 71 (K): C 179.891 179.891 178.828 1.063 RESID 71 (K): CA 59.650 59.650 59.823 -0.173 RESID 71 (K): CB 32.419 32.419 32.127 0.292 RESID 71 (K): H 7.781 7.781 7.855 -0.074 RESID 72 (K): N 119.730 119.730 118.230 1.500 RESID 72 (K): HA 3.736 3.736 4.027 -0.291 RESID 72 (K): C 178.874 178.874 178.927 -0.053 RESID 72 (K): CA 59.573 59.573 58.756 0.817 RESID 72 (K): CB 32.393 32.393 31.935 0.458 RESID 72 (K): H 7.835 7.835 7.989 -0.154 RESID 73 (A): N 123.068 123.068 121.910 1.158 RESID 73 (A): HA 3.755 3.755 3.910 -0.155 RESID 73 (A): C 178.246 178.246 179.402 -1.156 RESID 73 (A): CA 55.350 55.350 54.678 0.672 RESID 73 (A): CB 17.646 17.646 17.707 -0.061 RESID 73 (A): H 8.343 8.343 7.758 0.585 RESID 74 (K): N 117.936 117.936 118.764 -0.828 RESID 74 (K): HA 3.644 3.644 3.373 0.271 RESID 74 (K): C 177.694 177.694 178.534 -0.840 RESID 74 (K): CA 60.321 60.321 59.303 1.018 RESID 74 (K): CB 32.675 32.675 32.178 0.497 RESID 74 (K): H 7.934 7.934 7.721 0.213 RESID 75 (K): N 116.863 116.863 119.472 -2.609 RESID 75 (K): HA 3.979 3.979 4.021 -0.042 RESID 75 (K): C 178.884 178.884 178.793 0.091 RESID 75 (K): CA 59.409 59.409 58.924 0.485 RESID 75 (K): CB 32.497 32.497 31.923 0.574 RESID 75 (K): H 7.371 7.371 7.645 -0.274 RESID 76 (W): N 121.108 121.108 121.313 -0.205 RESID 76 (W): HA 4.197 4.197 4.345 -0.148 RESID 76 (W): C 177.618 177.618 178.286 -0.668 RESID 76 (W): CA 61.726 61.726 61.293 0.433 RESID 76 (W): CB 29.993 29.993 29.261 0.732 RESID 76 (W): H 8.156 8.156 8.136 0.020 RESID 77 (A): N 120.099 120.099 120.843 -0.744 RESID 77 (A): HA 4.099 4.099 3.929 0.170 RESID 77 (A): C 179.125 179.125 179.699 -0.574 RESID 77 (A): CA 55.648 55.648 55.032 0.616 RESID 77 (A): CB 18.319 18.319 18.703 -0.384 RESID 77 (A): H 8.883 8.883 8.303 0.580 RESID 78 (L): N 116.584 116.584 118.903 -2.319 RESID 78 (L): HA 4.131 4.131 3.935 0.196 RESID 78 (L): C 179.828 179.828 179.131 0.697 RESID 78 (L): CA 57.843 57.843 57.912 -0.069 RESID 78 (L): CB 41.698 41.698 41.724 -0.026 RESID 78 (L): H 8.238 8.238 8.040 0.198 RESID 79 (E): N 121.435 121.435 119.565 1.870 RESID 79 (E): HA 4.103 4.103 3.942 0.161 RESID 79 (E): C 180.004 180.004 179.177 0.827 RESID 79 (E): CA 59.370 59.370 59.419 -0.049 RESID 79 (E): CB 29.122 29.122 29.434 -0.312 RESID 79 (E): H 8.296 8.296 7.620 0.676 RESID 80 (V): N 122.863 122.863 119.977 2.886 RESID 80 (V): HA 3.355 3.355 3.405 -0.050 RESID 80 (V): C 177.044 177.044 177.620 -0.576 RESID 80 (V): CA 66.469 66.469 66.685 -0.216 RESID 80 (V): CB 30.698 30.698 30.981 -0.283 RESID 80 (V): H 8.603 8.603 7.623 0.980 RESID 81 (A): N 122.490 122.490 122.408 0.082 RESID 81 (A): HA 3.733 3.733 3.839 -0.106 RESID 81 (A): C 178.529 178.529 179.424 -0.895 RESID 81 (A): CA 55.645 55.645 55.634 0.011 RESID 81 (A): CB 18.415 18.415 18.301 0.114 RESID 81 (A): H 7.684 7.684 7.925 -0.241 RESID 82 (N): N 114.569 114.569 115.164 -0.595 RESID 82 (N): HA 4.378 4.378 4.451 -0.073 RESID 82 (N): C 177.505 177.505 177.654 -0.149 RESID 82 (N): CA 56.203 56.203 55.841 0.362 RESID 82 (N): CB 38.834 38.834 38.436 0.398 RESID 82 (N): H 7.752 7.752 7.983 -0.231 RESID 83 (K): N 121.384 121.384 121.998 -0.614 RESID 83 (K): HA 4.094 4.094 4.035 0.059 RESID 83 (K): C 179.037 179.037 178.597 0.440 RESID 83 (K): CA 59.075 59.075 58.791 0.284 RESID 83 (K): CB 32.148 32.148 31.912 0.236 RESID 83 (K): H 8.343 8.343 7.787 0.556 RESID 84 (I): N 120.298 120.298 118.852 1.446 RESID 84 (I): HA 3.485 3.485 3.715 -0.230 RESID 84 (I): C 177.063 177.063 177.752 -0.689 RESID 84 (I): CA 66.188 66.188 65.339 0.849 RESID 84 (I): CB 38.388 38.388 37.897 0.491 RESID 84 (I): H 8.496 8.496 7.704 0.792 RESID 85 (A): HA 3.816 3.816 3.947 -0.131 RESID 85 (A): C 179.891 179.891 179.426 0.465 RESID 85 (A): CA 55.791 55.791 55.087 0.704 RESID 85 (A): CB 18.048 18.048 18.199 -0.151 RESID 85 (A): H 7.768 7.768 7.969 -0.201 RESID 86 (N): N 116.155 116.155 115.102 1.053 RESID 86 (N): HA 4.535 4.535 4.461 0.074 RESID 86 (N): C 178.423 178.423 177.145 1.278 RESID 86 (N): CA 56.106 56.106 55.577 0.529 RESID 86 (N): CB 38.784 38.784 38.775 0.009 RESID 86 (N): H 8.355 8.355 7.899 0.456 RESID 87 (E): N 120.806 120.806 118.811 1.995 RESID 87 (E): HA 4.176 4.176 4.084 0.092 RESID 87 (E): C 178.381 178.381 178.349 0.032 RESID 87 (E): CA 58.909 58.909 58.400 0.509 RESID 87 (E): CB 29.652 29.652 29.682 -0.030 RESID 87 (E): H 8.431 8.431 7.731 0.700 RESID 88 (L): N 115.825 115.825 116.645 -0.820 RESID 88 (L): HA 4.356 4.356 4.423 -0.067 RESID 88 (L): C 177.442 177.442 177.896 -0.454 RESID 88 (L): CA 54.577 54.577 55.310 -0.733 RESID 88 (L): CB 43.500 43.500 42.278 1.222 RESID 88 (L): H 7.547 7.547 7.840 -0.293 RESID 89 (G): N 109.579 109.579 107.526 2.053 RESID 89 (G): C 174.321 174.321 173.774 0.547 RESID 89 (G): CA 46.508 46.508 45.097 1.411 RESID 89 (G): H 7.934 7.934 7.909 0.025 RESID 90 (A): N 120.990 120.990 121.591 -0.601 RESID 90 (A): HA 4.649 4.649 4.618 0.031 RESID 90 (A): C 177.053 177.053 176.120 0.933 RESID 90 (A): CA 51.074 51.074 51.044 0.030 RESID 90 (A): CB 21.819 21.819 20.790 1.029 RESID 90 (A): H 8.017 8.017 7.560 0.457 RESID 91 (K): N 120.615 120.615 119.043 1.572 RESID 91 (K): HA 4.416 4.416 4.363 0.053 RESID 91 (K): C 175.765 175.765 176.249 -0.484 RESID 91 (K): CA 56.179 56.179 55.921 0.258 RESID 91 (K): CB 32.742 32.742 32.931 -0.189 RESID 91 (K): H 8.366 8.366 8.272 0.094 RESID 92 (Q): N 119.273 119.273 118.419 0.854 RESID 92 (Q): HA 5.161 5.161 4.399 0.762 RESID 92 (Q): C 175.136 175.136 175.589 -0.453 RESID 92 (Q): CA 54.110 54.110 55.321 -1.211 RESID 92 (Q): CB 30.681 30.681 29.541 1.140 RESID 92 (Q): H 8.495 8.495 8.480 0.015 RESID 93 (S): N 117.003 117.003 113.743 3.260 RESID 93 (S): HA 4.781 4.781 5.066 -0.285 RESID 93 (S): C 173.735 173.735 174.178 -0.443 RESID 93 (S): CA 57.819 57.819 56.584 1.234 RESID 93 (S): CB 64.648 64.648 65.755 -1.107 RESID 93 (S): H 8.441 8.441 8.227 0.214 RESID 94 (T): HA 4.781 4.781 4.719 0.062 RESID 94 (T): CA 61.111 61.111 61.118 -0.007 RESID 94 (T): CB 71.032 71.032 69.567 1.466 RESID 95 (T): N 119.923 119.923 118.788 1.135 RESID 95 (T): HA 5.098 5.098 5.039 0.059 RESID 95 (T): CA 60.438 60.438 60.461 -0.023 RESID 95 (T): CB 70.780 70.780 71.766 -0.986 RESID 95 (T): H 8.762 8.762 8.160 0.602 RESID 96 (T): HA 4.367 4.367 4.596 -0.229 RESID 96 (T): CA 61.740 61.740 61.961 -0.221 RESID 96 (T): CB 70.992 70.992 70.320 0.672 RESID 97 (T): N 120.315 120.315 119.477 0.838 RESID 97 (T): HA 5.363 5.363 4.735 0.628 RESID 97 (T): CA 61.379 61.379 61.739 -0.360 RESID 97 (T): CB 71.216 71.216 70.144 1.072 RESID 97 (T): H 8.999 8.999 8.455 0.544 RESID 98 (D): HA 5.192 5.192 4.341 0.851 RESID 98 (D): C 175.672 175.672 177.419 -1.747 RESID 98 (D): CA 52.593 52.593 56.029 -3.437 RESID 98 (D): CB 41.735 41.735 40.974 0.761 RESID 99 (G): N 111.919 111.919 108.874 3.045 RESID 99 (G): C 174.049 174.049 173.553 0.496 RESID 99 (G): CA 45.026 45.026 45.645 -0.619 RESID 99 (G): H 7.817 7.817 8.521 -0.704 RESID 100 (D): HA 4.554 4.554 4.811 -0.257 RESID 100 (D): C 177.518 177.518 175.522 1.996 RESID 100 (D): CA 57.488 57.488 53.775 3.713 RESID 100 (D): CB 41.637 41.637 42.499 -0.862 RESID 101 (T): N 112.835 112.835 116.659 -3.824 RESID 101 (T): HA 4.613 4.613 3.889 0.724 RESID 101 (T): C 173.003 173.003 173.192 -0.189 RESID 101 (T): CA 60.857 60.857 64.239 -3.382 RESID 101 (T): CB 70.589 70.589 68.756 1.833 RESID 101 (T): H 7.819 7.819 8.508 -0.689 RESID 102 (F): N 126.633 126.633 126.153 0.480 RESID 102 (F): HA 4.891 4.891 4.824 0.067 RESID 102 (F): C 173.286 173.286 174.020 -0.734 RESID 102 (F): CA 57.173 57.173 57.002 0.171 RESID 102 (F): CB 40.719 40.719 41.097 -0.378 RESID 102 (F): H 8.581 8.581 8.593 -0.012 RESID 103 (E): N 125.528 125.528 128.550 -3.022 RESID 103 (E): HA 5.237 5.237 5.264 -0.027 RESID 103 (E): C 173.851 173.851 174.918 -1.067 RESID 103 (E): CA 54.060 54.060 54.492 -0.432 RESID 103 (E): CB 34.318 34.318 32.697 1.621 RESID 103 (E): H 7.986 7.986 8.446 -0.460 RESID 104 (V): N 124.582 124.582 126.257 -1.675 RESID 104 (V): HA 4.644 4.644 4.339 0.305 RESID 104 (V): C 173.763 173.763 175.253 -1.490 RESID 104 (V): CA 59.963 59.963 61.436 -1.473 RESID 104 (V): CB 34.370 34.370 32.258 2.111 RESID 104 (V): H 9.245 9.245 8.800 0.445 RESID 105 (E): N 127.755 127.755 129.821 -2.066 RESID 105 (E): HA 5.252 5.252 4.717 0.535 RESID 105 (E): C 174.572 174.572 175.104 -0.532 RESID 105 (E): CA 54.359 54.359 55.381 -1.022 RESID 105 (E): CB 32.818 32.818 30.629 2.189 RESID 105 (E): H 9.040 9.040 8.822 0.218 RESID 106 (V): N 127.452 127.452 125.882 1.570 RESID 106 (V): HA 4.768 4.768 4.147 0.621 RESID 106 (V): C 174.692 174.692 174.908 -0.216 RESID 106 (V): CA 60.423 60.423 61.974 -1.551 RESID 106 (V): CB 34.142 34.142 32.050 2.092 RESID 106 (V): H 9.315 9.315 8.360 0.955 RESID 107 (I): N 127.006 127.006 128.633 -1.627 RESID 107 (I): HA 4.617 4.617 4.427 0.190 RESID 107 (I): C 176.187 176.187 175.383 0.804 RESID 107 (I): CA 60.406 60.406 59.078 1.327 RESID 107 (I): CB 38.521 38.521 36.581 1.940 RESID 107 (I): H 8.814 8.814 7.925 0.889 RESID 108 (L): N 128.313 128.313 129.462 -1.149 RESID 108 (L): HA 4.757 4.757 4.578 0.179 RESID 108 (L): C 176.058 176.058 175.884 0.174 RESID 108 (L): CA 54.124 54.124 53.763 0.361 RESID 108 (L): CB 43.074 43.074 41.316 1.758 RESID 108 (L): H 8.652 8.652 8.187 0.465 RESID 109 (E): HA 4.532 4.532 4.393 0.139 RESID 109 (E): C 175.408 175.408 175.928 -0.520 RESID 109 (E): CA 55.361 55.361 56.095 -0.734 RESID 109 (E): CB 30.647 30.647 28.683 1.964 RESID 110 (L): N 125.467 125.467 124.039 1.428 RESID 110 (L): HA 4.401 4.401 4.276 0.125 RESID 110 (L): C 176.854 176.854 177.779 -0.925 RESID 110 (L): CA 54.969 54.969 55.898 -0.929 RESID 110 (L): CB 42.515 42.515 42.278 0.237 RESID 110 (L): H 8.402 8.402 7.902 0.500 RESID 111 (E): N 121.575 121.575 113.047 8.528 RESID 111 (E): HA 4.261 4.261 4.025 0.236 RESID 111 (E): CA 56.521 56.521 57.852 -1.331 RESID 111 (E): CB 30.291 30.291 27.587 2.704 RESID 111 (E): H 8.607 8.607 8.632 -0.025 N HA C CA CB H RESID 4 (K): ----- -0.292 1.006 0.814 -0.875 ----- RESID 5 (E): 0.765 0.108 1.553 -0.278 -0.469 -0.101 RESID 6 (L): -0.615 0.282 -0.470 1.016 0.805 0.592 RESID 7 (R): -3.492 -0.156 0.039 -0.574 0.576 0.040 RESID 8 (V): -3.318 -0.077 -0.683 -0.328 2.359 0.209 RESID 9 (E): -1.528 -0.229 -0.140 1.072 -0.173 0.206 RESID 10 (I): -0.425 0.531 -0.052 -1.095 1.550 0.337 RESID 11 (K): -4.049 0.765 1.125 0.369 1.704 0.319 RESID 12 (I): -5.131 0.875 0.545 0.512 0.510 0.167 RESID 13 (D): 2.132 0.247 -0.334 -0.128 1.247 0.745 RESID 14 (C): 0.657 0.177 -1.481 1.104 1.401 0.374 RESID 15 (G): 0.427 ----- 0.094 0.329 ----- 1.020 RESID 16 (N): ----- 0.036 0.426 0.887 0.146 ----- RESID 17 (D): -6.960 0.033 -1.007 -1.819 -0.306 -0.233 RESID 18 (D): 1.436 0.209 -1.651 -2.189 0.227 0.137 RESID 19 (K): 0.453 0.031 0.700 0.141 1.415 0.042 RESID 20 (E): 0.525 0.349 -0.659 -0.247 0.683 0.724 RESID 21 (T): -1.042 0.059 -0.334 1.075 1.498 0.350 RESID 22 (T): -2.175 0.117 -0.238 -0.328 -0.745 -0.049 RESID 23 (Y): -1.197 0.066 -1.195 0.124 2.271 0.191 RESID 24 (D): -4.046 -0.282 -2.074 -0.433 0.812 -0.128 RESID 25 (L): 6.208 -0.769 0.044 -0.353 -1.614 0.419 RESID 26 (Y): 6.721 -0.741 1.604 -0.746 -2.565 0.215 RESID 27 (F): -0.642 0.478 2.201 1.109 -0.447 -0.628 RESID 28 (S): -0.137 0.677 1.734 2.032 0.084 0.110 RESID 29 (K): 4.633 0.170 0.539 -0.261 -3.012 0.193 RESID 30 (A): ----- 0.047 ----- 3.393 0.491 ----- RESID 31 (E): -1.424 0.180 1.278 0.737 -0.777 0.155 RESID 32 (E): 1.073 0.096 0.661 0.210 0.241 -0.749 RESID 33 (A): 1.692 -0.111 0.727 0.940 -0.448 0.718 RESID 34 (K): 0.191 -0.063 0.829 -0.209 0.033 -0.127 RESID 35 (E): 0.959 0.007 0.246 0.451 0.140 0.177 RESID 36 (L): 0.639 -0.020 -1.110 0.442 0.750 0.887 RESID 37 (L): -1.463 -0.084 -0.160 0.882 0.673 -0.550 RESID 38 (K): -1.874 -0.045 -0.308 -0.251 0.418 -0.692 RESID 39 (K): -0.640 0.122 0.537 -0.365 0.255 0.293 RESID 40 (V): -0.118 0.037 0.851 0.089 -0.267 0.815 RESID 41 (A): -0.422 0.024 -0.568 -0.311 0.600 0.025 RESID 42 (E): -1.491 -0.093 0.132 0.411 0.436 0.406 RESID 43 (K): 0.982 -0.157 0.496 0.114 -0.129 0.046 RESID 44 (A): 0.163 0.063 -0.306 0.042 -0.522 0.178 RESID 45 (A): -1.574 0.022 -0.465 0.765 -0.170 0.735 RESID 46 (D): -2.616 0.000 -0.731 0.025 1.249 -0.354 RESID 47 (K): -0.636 -0.042 -0.387 0.855 0.326 -0.054 RESID 48 (I): 0.685 -0.368 0.657 0.315 0.371 0.770 RESID 49 (K): -0.790 -0.029 0.643 0.584 0.168 0.613 RESID 50 (K): 1.327 0.024 2.136 0.438 -0.051 0.192 RESID 51 (Q): -0.682 -0.193 2.275 1.498 -1.218 0.460 RESID 52 (G): -1.882 ----- -0.022 1.093 ----- -0.730 RESID 53 (C): -7.362 0.191 -1.658 -0.184 2.756 -0.636 RESID 54 (K): -3.400 -0.011 -1.768 -1.893 0.419 0.792 RESID 55 (R): -0.793 0.919 0.772 -0.826 1.115 0.181 RESID 56 (V): -4.240 0.147 -1.610 -0.108 0.138 0.325 RESID 57 (K): -1.313 0.946 0.076 -0.422 1.048 -0.216 RESID 58 (I): -0.930 0.802 0.200 -0.445 2.391 0.527 RESID 59 (R): -2.720 0.617 -0.098 -0.083 2.270 0.839 RESID 60 (F): -9.573 0.374 -0.120 0.218 -1.559 -0.496 RESID 61 (E): -4.826 0.502 2.470 -0.304 0.614 1.669 RESID 62 (K): -6.909 -0.109 2.479 3.200 0.631 -0.132 RESID 63 (K): -4.251 -0.193 1.139 1.305 -2.124 -0.085 RESID 64 (G): ----- ----- 0.370 0.053 ----- ----- RESID 65 (L): 1.665 -0.261 2.655 0.356 0.689 0.384 RESID 66 (D): 4.768 -0.224 -0.546 -0.181 -2.156 -0.013 RESID 67 (D): -2.735 -0.071 0.690 1.734 -0.004 -0.185 RESID 68 (D): -0.411 0.018 -0.157 -0.083 0.601 -0.090 RESID 69 (A): 1.248 -0.494 -0.119 0.199 0.737 0.706 RESID 70 (R): -3.580 -0.278 0.161 0.980 0.520 0.761 RESID 71 (K): -1.445 -0.021 1.063 -0.173 0.292 -0.074 RESID 72 (K): 1.500 -0.291 -0.053 0.817 0.458 -0.154 RESID 73 (A): 1.158 -0.155 -1.156 0.672 -0.061 0.585 RESID 74 (K): -0.828 0.271 -0.840 1.018 0.497 0.213 RESID 75 (K): -2.609 -0.042 0.091 0.485 0.574 -0.274 RESID 76 (W): -0.205 -0.148 -0.668 0.433 0.732 0.020 RESID 77 (A): -0.744 0.170 -0.574 0.616 -0.384 0.580 RESID 78 (L): -2.319 0.196 0.697 -0.069 -0.026 0.198 RESID 79 (E): 1.870 0.161 0.827 -0.049 -0.312 0.676 RESID 80 (V): 2.886 -0.050 -0.576 -0.216 -0.283 0.980 RESID 81 (A): 0.082 -0.106 -0.895 0.011 0.114 -0.241 RESID 82 (N): -0.595 -0.073 -0.149 0.362 0.398 -0.231 RESID 83 (K): -0.614 0.059 0.440 0.284 0.236 0.556 RESID 84 (I): 1.446 -0.230 -0.689 0.849 0.491 0.792 RESID 85 (A): ----- -0.131 0.465 0.704 -0.151 -0.201 RESID 86 (N): 1.053 0.074 1.278 0.529 0.009 0.456 RESID 87 (E): 1.995 0.092 0.032 0.509 -0.030 0.700 RESID 88 (L): -0.820 -0.067 -0.454 -0.733 1.222 -0.293 RESID 89 (G): 2.053 ----- 0.547 1.411 ----- 0.025 RESID 90 (A): -0.601 0.031 0.933 0.030 1.029 0.457 RESID 91 (K): 1.572 0.053 -0.484 0.258 -0.189 0.094 RESID 92 (Q): 0.854 0.762 -0.453 -1.211 1.140 0.015 RESID 93 (S): 3.260 -0.285 -0.443 1.234 -1.107 0.214 RESID 94 (T): ----- 0.062 ----- -0.007 1.466 ----- RESID 95 (T): 1.135 0.059 ----- -0.023 -0.986 0.602 RESID 96 (T): ----- -0.229 ----- -0.221 0.672 ----- RESID 97 (T): 0.838 0.628 ----- -0.360 1.072 0.544 RESID 98 (D): ----- 0.851 -1.747 -3.437 0.761 ----- RESID 99 (G): 3.045 ----- 0.496 -0.619 ----- -0.704 RESID 100 (D): ----- -0.257 1.996 3.713 -0.862 ----- RESID 101 (T): -3.824 0.724 -0.189 -3.382 1.833 -0.689 RESID 102 (F): 0.480 0.067 -0.734 0.171 -0.378 -0.012 RESID 103 (E): -3.022 -0.027 -1.067 -0.432 1.621 -0.460 RESID 104 (V): -1.675 0.305 -1.490 -1.473 2.111 0.445 RESID 105 (E): -2.066 0.535 -0.532 -1.022 2.189 0.218 RESID 106 (V): 1.570 0.621 -0.216 -1.551 2.092 0.955 RESID 107 (I): -1.627 0.190 0.804 1.327 1.940 0.889 RESID 108 (L): -1.149 0.179 0.174 0.361 1.758 0.465 RESID 109 (E): ----- 0.139 -0.520 -0.734 1.964 ----- RESID 110 (L): 1.428 0.125 -0.925 -0.929 0.237 0.500 RESID 111 (E): 8.528 0.236 ----- -1.331 2.704 -0.025 DATA CS_STAT_INFO N RMS: 2.843 ppm Count: 98 Average Difference: 0.525 +/- 2.809 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 104 Average Difference: -0.086 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.001 ppm Count: 102 Average Difference: -0.085 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 109 Average Difference: -0.139 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.157 ppm Count: 104 Average Difference: -0.408 +/- 1.088 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 99 Average Difference: -0.208 +/- 0.461 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.120 4.120 4.326 -0.206 RESID 2 (A): CA 52.161 52.161 52.270 -0.109 RESID 2 (A): CB 19.392 19.392 17.657 1.735 RESID 4 (K): HA 4.378 4.378 4.563 -0.185 RESID 4 (K): C 176.563 176.563 175.501 1.062 RESID 4 (K): CA 56.384 56.384 55.255 1.129 RESID 4 (K): CB 33.156 33.156 34.924 -1.768 RESID 5 (E): N 122.511 122.511 119.571 2.940 RESID 5 (E): HA 4.377 4.377 4.518 -0.141 RESID 5 (E): C 176.099 176.099 176.915 -0.816 RESID 5 (E): CA 56.384 56.384 56.754 -0.370 RESID 5 (E): CB 29.803 29.803 29.762 0.041 RESID 5 (E): H 8.601 8.601 8.850 -0.249 RESID 6 (L): N 124.063 124.063 122.504 1.559 RESID 6 (L): HA 4.399 4.399 4.140 0.259 RESID 6 (L): C 175.082 175.082 175.654 -0.572 RESID 6 (L): CA 54.725 54.725 54.469 0.256 RESID 6 (L): CB 42.213 42.213 40.698 1.515 RESID 6 (L): H 8.409 8.409 8.040 0.369 RESID 7 (R): N 122.244 122.244 124.207 -1.963 RESID 7 (R): HA 4.445 4.445 3.512 0.933 RESID 7 (R): C 174.768 174.768 174.485 0.283 RESID 7 (R): CA 54.690 54.690 54.841 -0.151 RESID 7 (R): CB 32.090 32.090 30.281 1.809 RESID 7 (R): H 8.016 8.016 7.809 0.207 RESID 8 (V): N 123.767 123.767 126.550 -2.783 RESID 8 (V): HA 4.292 4.292 4.412 -0.120 RESID 8 (V): C 173.562 173.562 175.195 -1.633 RESID 8 (V): CA 60.842 60.842 61.795 -0.953 RESID 8 (V): CB 34.184 34.184 32.933 1.251 RESID 8 (V): H 8.659 8.659 8.475 0.184 RESID 9 (E): N 127.779 127.779 128.993 -1.214 RESID 9 (E): HA 4.890 4.890 4.900 -0.010 RESID 9 (E): C 175.446 175.446 175.249 0.197 RESID 9 (E): CA 55.483 55.483 54.988 0.495 RESID 9 (E): CB 30.750 30.750 30.745 0.005 RESID 9 (E): H 8.513 8.513 8.848 -0.335 RESID 10 (I): N 127.770 127.770 126.301 1.469 RESID 10 (I): HA 4.900 4.900 4.426 0.474 RESID 10 (I): C 174.981 174.981 175.092 -0.111 RESID 10 (I): CA 58.424 58.424 59.555 -1.131 RESID 10 (I): CB 38.645 38.645 37.414 1.231 RESID 10 (I): H 9.199 9.199 8.569 0.630 RESID 11 (K): N 125.866 125.866 129.836 -3.970 RESID 11 (K): HA 5.438 5.438 5.616 -0.178 RESID 11 (K): C 175.835 175.835 175.042 0.793 RESID 11 (K): CA 54.817 54.817 53.495 1.322 RESID 11 (K): CB 35.060 35.060 35.081 -0.021 RESID 11 (K): H 9.257 9.257 9.019 0.238 RESID 12 (I): N 121.799 121.799 126.299 -4.500 RESID 12 (I): HA 5.299 5.299 4.365 0.934 RESID 12 (I): C 175.132 175.132 174.195 0.937 RESID 12 (I): CA 59.134 59.134 58.471 0.663 RESID 12 (I): CB 39.666 39.666 39.639 0.027 RESID 12 (I): H 9.075 9.075 8.265 0.810 RESID 13 (D): N 129.263 129.263 125.907 3.356 RESID 13 (D): HA 5.209 5.209 4.783 0.426 RESID 13 (D): C 175.898 175.898 174.927 0.971 RESID 13 (D): CA 52.731 52.731 54.210 -1.479 RESID 13 (D): CB 43.750 43.750 41.357 2.393 RESID 13 (D): H 9.415 9.415 8.479 0.936 RESID 14 (C): N 122.767 122.767 123.785 -1.018 RESID 14 (C): HA 4.932 4.932 4.576 0.356 RESID 14 (C): C 174.228 174.228 174.969 -0.741 RESID 14 (C): CA 58.269 58.269 59.349 -1.080 RESID 14 (C): CB 28.447 28.447 29.709 -1.262 RESID 14 (C): H 9.274 9.274 8.291 0.983 RESID 15 (G): N 110.606 110.606 111.787 -1.181 RESID 15 (G): C 173.986 173.986 174.436 -0.450 RESID 15 (G): CA 45.892 45.892 44.908 0.984 RESID 15 (G): H 8.919 8.919 8.712 0.207 RESID 16 (N): HA 4.796 4.796 4.477 0.319 RESID 16 (N): C 175.157 175.157 175.686 -0.529 RESID 16 (N): CA 53.181 53.181 55.039 -1.858 RESID 16 (N): CB 38.955 38.955 38.528 0.427 RESID 17 (D): N 118.767 118.767 121.001 -2.234 RESID 17 (D): HA 4.589 4.589 4.598 -0.009 RESID 17 (D): C 175.493 175.493 175.626 -0.133 RESID 17 (D): CA 54.533 54.533 54.100 0.433 RESID 17 (D): CB 40.992 40.992 39.812 1.179 RESID 17 (D): H 8.409 8.409 8.003 0.406 RESID 18 (D): N 119.912 119.912 120.831 -0.919 RESID 18 (D): HA 4.606 4.606 4.275 0.331 RESID 18 (D): C 175.870 175.870 175.253 0.617 RESID 18 (D): CA 54.242 54.242 55.834 -1.592 RESID 18 (D): CB 41.116 41.116 40.761 0.355 RESID 18 (D): H 8.291 8.291 8.233 0.058 RESID 19 (K): N 120.828 120.828 120.022 0.806 RESID 19 (K): HA 4.439 4.439 4.451 -0.012 RESID 19 (K): C 176.121 176.121 175.525 0.596 RESID 19 (K): CA 55.646 55.646 55.350 0.296 RESID 19 (K): CB 33.015 33.015 32.902 0.113 RESID 19 (K): H 8.140 8.140 7.562 0.578 RESID 20 (E): N 123.292 123.292 126.321 -3.029 RESID 20 (E): HA 4.540 4.540 4.379 0.161 RESID 20 (E): C 176.413 176.413 176.228 0.185 RESID 20 (E): CA 56.518 56.518 56.034 0.484 RESID 20 (E): CB 30.543 30.543 29.680 0.863 RESID 20 (E): H 8.645 8.645 8.303 0.342 RESID 21 (T): N 119.747 119.747 117.129 2.618 RESID 21 (T): HA 4.517 4.517 4.513 0.004 RESID 21 (T): C 173.148 173.148 173.851 -0.703 RESID 21 (T): CA 61.989 61.989 60.487 1.502 RESID 21 (T): CB 70.485 70.485 69.334 1.151 RESID 21 (T): H 8.589 8.589 8.447 0.142 RESID 22 (T): N 119.539 119.539 117.401 2.138 RESID 22 (T): HA 5.342 5.342 5.347 -0.005 RESID 22 (T): C 173.148 173.148 173.356 -0.208 RESID 22 (T): CA 60.977 60.977 60.091 0.886 RESID 22 (T): CB 70.490 70.490 71.162 -0.672 RESID 22 (T): H 8.191 8.191 8.218 -0.027 RESID 23 (Y): N 123.279 123.279 122.459 0.820 RESID 23 (Y): HA 4.654 4.654 4.707 -0.053 RESID 23 (Y): C 173.400 173.400 174.838 -1.438 RESID 23 (Y): CA 56.982 56.982 56.895 0.087 RESID 23 (Y): CB 42.318 42.318 41.072 1.246 RESID 23 (Y): H 9.268 9.268 8.387 0.881 RESID 24 (D): N 121.837 121.837 123.180 -1.343 RESID 24 (D): HA 4.844 4.844 5.508 -0.664 RESID 24 (D): C 173.400 173.400 175.280 -1.880 RESID 24 (D): CA 53.469 53.469 52.863 0.606 RESID 24 (D): CB 41.941 41.941 41.295 0.646 RESID 24 (D): H 8.484 8.484 8.747 -0.263 RESID 25 (L): N 126.268 126.268 121.627 4.641 RESID 25 (L): HA 4.100 4.100 4.521 -0.421 RESID 25 (L): C 174.677 174.677 175.680 -1.003 RESID 25 (L): CA 52.733 52.733 55.165 -2.432 RESID 25 (L): CB 42.626 42.626 43.500 -0.874 RESID 25 (L): H 8.619 8.619 8.486 0.133 RESID 26 (Y): N 123.695 123.695 113.927 9.768 RESID 26 (Y): HA 4.635 4.635 4.601 0.034 RESID 26 (Y): C 176.833 176.833 175.145 1.688 RESID 26 (Y): CA 56.282 56.282 58.356 -2.074 RESID 26 (Y): CB 38.143 38.143 36.695 1.448 RESID 26 (Y): H 8.465 8.465 7.736 0.729 RESID 27 (F): N 119.951 119.951 124.976 -5.025 RESID 27 (F): HA 4.786 4.786 4.371 0.415 RESID 27 (F): C 176.205 176.205 174.707 1.498 RESID 27 (F): CA 60.136 60.136 58.584 1.552 RESID 27 (F): CB 38.455 38.455 40.876 -2.421 RESID 27 (F): H 7.991 7.991 8.421 -0.430 RESID 28 (S): N 114.987 114.987 119.005 -4.018 RESID 28 (S): HA 4.455 4.455 4.439 0.016 RESID 28 (S): C 174.517 174.517 173.581 0.936 RESID 28 (S): CA 59.489 59.489 57.871 1.618 RESID 28 (S): CB 62.828 62.828 65.859 -3.031 RESID 28 (S): H 8.508 8.508 8.028 0.480 RESID 29 (K): N 123.721 123.721 120.660 3.061 RESID 29 (K): HA 4.653 4.653 4.375 0.278 RESID 29 (K): C 175.954 175.954 175.568 0.386 RESID 29 (K): CA 54.695 54.695 54.224 0.471 RESID 29 (K): CB 31.548 31.548 35.461 -3.913 RESID 29 (K): H 7.723 7.723 7.296 0.427 RESID 30 (A): HA 4.072 4.072 4.339 -0.267 RESID 30 (A): CA 55.547 55.547 55.378 0.169 RESID 30 (A): CB 18.771 18.771 18.480 0.291 RESID 31 (E): N 117.703 117.703 118.739 -1.036 RESID 31 (E): HA 4.178 4.178 4.134 0.044 RESID 31 (E): C 179.251 179.251 178.645 0.606 RESID 31 (E): CA 59.596 59.596 59.119 0.477 RESID 31 (E): CB 28.599 28.599 28.849 -0.250 RESID 31 (E): H 9.034 9.034 8.832 0.202 RESID 32 (E): N 121.084 121.084 118.839 2.245 RESID 32 (E): HA 4.185 4.185 4.002 0.183 RESID 32 (E): C 179.251 179.251 178.636 0.615 RESID 32 (E): CA 59.217 59.217 59.269 -0.052 RESID 32 (E): CB 29.331 29.331 29.213 0.118 RESID 32 (E): H 8.046 8.046 8.473 -0.427 RESID 33 (A): N 122.906 122.906 122.251 0.655 RESID 33 (A): HA 4.090 4.090 3.923 0.167 RESID 33 (A): C 180.244 180.244 179.523 0.721 RESID 33 (A): CA 55.519 55.519 55.309 0.210 RESID 33 (A): CB 17.968 17.968 18.374 -0.406 RESID 33 (A): H 8.383 8.383 7.670 0.713 RESID 34 (K): N 119.560 119.560 118.036 1.524 RESID 34 (K): HA 4.190 4.190 4.182 0.008 RESID 34 (K): C 179.198 179.198 178.564 0.634 RESID 34 (K): CA 59.481 59.481 59.560 -0.080 RESID 34 (K): CB 32.452 32.452 32.420 0.032 RESID 34 (K): H 7.885 7.885 7.835 0.050 RESID 35 (E): N 121.053 121.053 120.589 0.464 RESID 35 (E): HA 4.181 4.181 4.143 0.038 RESID 35 (E): C 179.288 179.288 179.079 0.209 RESID 35 (E): CA 59.391 59.391 59.431 -0.040 RESID 35 (E): CB 29.344 29.344 29.565 -0.221 RESID 35 (E): H 8.042 8.042 7.552 0.490 RESID 36 (L): N 121.053 121.053 119.968 1.085 RESID 36 (L): HA 4.237 4.237 4.231 0.006 RESID 36 (L): C 177.982 177.982 179.561 -1.579 RESID 36 (L): CA 57.737 57.737 57.201 0.536 RESID 36 (L): CB 41.941 41.941 40.804 1.137 RESID 36 (L): H 8.434 8.434 8.264 0.170 RESID 37 (L): N 120.035 120.035 121.586 -1.551 RESID 37 (L): HA 3.616 3.616 3.950 -0.334 RESID 37 (L): C 178.070 178.070 178.120 -0.050 RESID 37 (L): CA 59.549 59.549 58.986 0.563 RESID 37 (L): CB 42.148 42.148 41.944 0.204 RESID 37 (L): H 7.883 7.883 8.668 -0.785 RESID 38 (K): N 116.604 116.604 117.002 -0.398 RESID 38 (K): HA 3.796 3.796 4.039 -0.243 RESID 38 (K): C 178.246 178.246 179.027 -0.781 RESID 38 (K): CA 59.515 59.515 59.075 0.440 RESID 38 (K): CB 32.595 32.595 32.014 0.582 RESID 38 (K): H 7.102 7.102 7.814 -0.712 RESID 39 (K): N 118.823 118.823 120.862 -2.039 RESID 39 (K): HA 4.155 4.155 4.078 0.077 RESID 39 (K): C 179.464 179.464 178.934 0.530 RESID 39 (K): CA 59.126 59.126 59.413 -0.287 RESID 39 (K): CB 32.694 32.694 32.515 0.179 RESID 39 (K): H 7.752 7.752 7.660 0.092 RESID 40 (V): N 119.336 119.336 119.223 0.113 RESID 40 (V): HA 3.353 3.353 3.537 -0.184 RESID 40 (V): C 178.612 178.612 177.923 0.689 RESID 40 (V): CA 66.336 66.336 65.605 0.731 RESID 40 (V): CB 31.152 31.152 30.917 0.235 RESID 40 (V): H 8.925 8.925 8.082 0.843 RESID 41 (A): N 120.709 120.709 122.462 -1.753 RESID 41 (A): HA 3.895 3.895 3.972 -0.077 RESID 41 (A): C 179.163 179.163 179.419 -0.256 RESID 41 (A): CA 55.025 55.025 55.214 -0.189 RESID 41 (A): CB 18.695 18.695 18.526 0.170 RESID 41 (A): H 8.001 8.001 7.923 0.078 RESID 42 (E): N 117.330 117.330 117.528 -0.198 RESID 42 (E): HA 3.936 3.936 4.042 -0.106 RESID 42 (E): C 179.452 179.452 178.950 0.502 RESID 42 (E): CA 59.611 59.611 59.068 0.543 RESID 42 (E): CB 29.739 29.739 29.355 0.384 RESID 42 (E): H 8.197 8.197 7.874 0.323 RESID 43 (K): N 119.586 119.586 119.218 0.368 RESID 43 (K): HA 4.198 4.198 4.357 -0.159 RESID 43 (K): C 179.595 179.595 178.905 0.690 RESID 43 (K): CA 58.769 58.769 57.702 1.067 RESID 43 (K): CB 32.071 32.071 31.872 0.199 RESID 43 (K): H 8.119 8.119 7.957 0.162 RESID 44 (A): N 121.948 121.948 121.595 0.353 RESID 44 (A): HA 4.266 4.266 4.091 0.175 RESID 44 (A): C 178.937 178.937 178.889 0.048 RESID 44 (A): CA 54.990 54.990 54.927 0.063 RESID 44 (A): CB 17.801 17.801 18.258 -0.457 RESID 44 (A): H 8.396 8.396 7.923 0.473 RESID 45 (A): N 118.814 118.814 120.388 -1.574 RESID 45 (A): HA 3.957 3.957 3.907 0.050 RESID 45 (A): C 178.887 178.887 179.341 -0.454 RESID 45 (A): CA 55.568 55.568 54.803 0.765 RESID 45 (A): CB 18.027 18.027 18.079 -0.052 RESID 45 (A): H 8.519 8.519 7.624 0.895 RESID 46 (D): N 116.930 116.930 118.168 -1.238 RESID 46 (D): HA 4.399 4.399 4.402 -0.003 RESID 46 (D): C 178.020 178.020 178.656 -0.636 RESID 46 (D): CA 57.640 57.640 57.604 0.036 RESID 46 (D): CB 41.836 41.836 40.623 1.214 RESID 46 (D): H 7.852 7.852 8.134 -0.282 RESID 47 (K): N 119.467 119.467 118.834 0.633 RESID 47 (K): HA 4.093 4.093 4.139 -0.046 RESID 47 (K): C 178.924 178.924 178.869 0.055 RESID 47 (K): CA 59.672 59.672 58.153 1.519 RESID 47 (K): CB 32.511 32.511 31.985 0.526 RESID 47 (K): H 7.692 7.692 7.562 0.130 RESID 48 (I): N 119.929 119.929 119.111 0.818 RESID 48 (I): HA 3.740 3.740 3.906 -0.166 RESID 48 (I): C 179.025 179.025 177.985 1.040 RESID 48 (I): CA 64.978 64.978 64.771 0.207 RESID 48 (I): CB 38.292 38.292 37.713 0.579 RESID 48 (I): H 8.585 8.585 7.708 0.877 RESID 49 (K): N 119.534 119.534 120.207 -0.673 RESID 49 (K): HA 4.017 4.017 4.048 -0.031 RESID 49 (K): C 179.025 179.025 177.556 1.469 RESID 49 (K): CA 59.647 59.647 59.068 0.579 RESID 49 (K): CB 32.601 32.601 32.315 0.286 RESID 49 (K): H 8.353 8.353 7.973 0.380 RESID 50 (K): N 117.423 117.423 116.084 1.339 RESID 50 (K): HA 4.216 4.216 4.114 0.102 RESID 50 (K): C 178.510 178.510 178.343 0.167 RESID 50 (K): CA 58.497 58.497 58.536 -0.039 RESID 50 (K): CB 33.322 33.322 32.901 0.421 RESID 50 (K): H 7.996 7.996 7.523 0.473 RESID 51 (Q): N 115.137 115.137 114.269 0.868 RESID 51 (Q): HA 4.481 4.481 4.262 0.219 RESID 51 (Q): C 177.292 177.292 176.004 1.288 RESID 51 (Q): CA 56.007 56.007 55.588 0.419 RESID 51 (Q): CB 29.940 29.940 31.861 -1.921 RESID 51 (Q): H 8.384 8.384 7.806 0.578 RESID 52 (G): N 109.119 109.119 108.321 0.798 RESID 52 (G): C 174.391 174.391 173.696 0.695 RESID 52 (G): CA 46.560 46.560 44.577 1.983 RESID 52 (G): H 8.218 8.218 7.824 0.394 RESID 53 (C): N 116.935 116.935 122.705 -5.770 RESID 53 (C): HA 4.485 4.485 4.455 0.030 RESID 53 (C): C 173.989 173.989 176.309 -2.320 RESID 53 (C): CA 58.148 58.148 59.802 -1.654 RESID 53 (C): CB 28.714 28.714 26.163 2.551 RESID 53 (C): H 7.623 7.623 8.480 -0.857 RESID 54 (K): N 120.659 120.659 121.390 -0.731 RESID 54 (K): HA 4.500 4.500 4.380 0.120 RESID 54 (K): C 174.793 174.793 175.966 -1.173 RESID 54 (K): CA 56.326 56.326 57.665 -1.339 RESID 54 (K): CB 33.710 33.710 32.866 0.844 RESID 54 (K): H 8.765 8.765 7.987 0.778 RESID 55 (R): N 117.927 117.927 119.495 -1.568 RESID 55 (R): HA 5.443 5.443 4.825 0.618 RESID 55 (R): C 174.517 174.517 173.636 0.881 RESID 55 (R): CA 54.589 54.589 55.518 -0.929 RESID 55 (R): CB 33.616 33.616 32.665 0.951 RESID 55 (R): H 7.603 7.603 7.573 0.030 RESID 56 (V): N 122.079 122.079 125.957 -3.878 RESID 56 (V): HA 4.825 4.825 4.371 0.454 RESID 56 (V): C 173.311 173.311 174.587 -1.276 RESID 56 (V): CA 60.285 60.285 61.080 -0.795 RESID 56 (V): CB 34.930 34.930 34.866 0.064 RESID 56 (V): H 8.853 8.853 8.781 0.072 RESID 57 (K): N 125.849 125.849 126.109 -0.260 RESID 57 (K): HA 5.604 5.604 4.646 0.958 RESID 57 (K): C 174.881 174.881 174.842 0.039 RESID 57 (K): CA 54.738 54.738 55.355 -0.618 RESID 57 (K): CB 35.935 35.935 34.442 1.493 RESID 57 (K): H 8.819 8.819 8.915 -0.096 RESID 58 (I): N 125.213 125.213 126.129 -0.916 RESID 58 (I): HA 5.167 5.167 4.355 0.812 RESID 58 (I): C 174.981 174.981 174.395 0.586 RESID 58 (I): CA 60.596 60.596 60.865 -0.269 RESID 58 (I): CB 40.859 40.859 38.786 2.073 RESID 58 (I): H 9.204 9.204 8.646 0.558 RESID 59 (R): N 124.047 124.047 128.537 -4.490 RESID 59 (R): HA 6.101 6.101 4.826 1.275 RESID 59 (R): C 175.144 175.144 174.113 1.031 RESID 59 (R): CA 54.091 54.091 54.559 -0.468 RESID 59 (R): CB 36.035 36.035 34.439 1.596 RESID 59 (R): H 9.467 9.467 8.882 0.585 RESID 60 (F): N 113.223 113.223 123.972 -10.749 RESID 60 (F): HA 5.204 5.204 5.045 0.159 RESID 60 (F): C 173.110 173.110 173.310 -0.200 RESID 60 (F): CA 56.931 56.931 57.098 -0.167 RESID 60 (F): CB 42.380 42.380 43.242 -0.862 RESID 60 (F): H 8.451 8.451 8.163 0.288 RESID 61 (E): N 121.333 121.333 126.289 -4.956 RESID 61 (E): HA 4.644 4.644 4.175 0.469 RESID 61 (E): C 177.147 177.147 176.369 0.778 RESID 61 (E): CA 55.965 55.965 56.128 -0.163 RESID 61 (E): CB 30.698 30.698 29.175 1.523 RESID 61 (E): H 9.572 9.572 8.037 1.535 RESID 62 (K): N 121.311 121.311 126.536 -5.225 RESID 62 (K): HA 4.343 4.343 4.363 -0.020 RESID 62 (K): C 177.398 177.398 175.416 1.982 RESID 62 (K): CA 58.185 58.185 54.575 3.610 RESID 62 (K): CB 32.937 32.937 30.709 2.228 RESID 62 (K): H 8.160 8.160 8.175 -0.015 RESID 63 (K): N 120.742 120.742 119.509 1.233 RESID 63 (K): HA 4.118 4.118 4.371 -0.253 RESID 63 (K): C 177.015 177.015 175.857 1.158 RESID 63 (K): CA 58.693 58.693 55.658 3.035 RESID 63 (K): CB 31.677 31.677 34.471 -2.794 RESID 63 (K): H 8.028 8.028 7.542 0.486 RESID 64 (G): C 174.039 174.039 173.581 0.458 RESID 64 (G): CA 44.863 44.863 45.569 -0.706 RESID 65 (L): N 119.849 119.849 117.050 2.799 RESID 65 (L): HA 4.624 4.624 4.814 -0.190 RESID 65 (L): C 177.493 177.493 176.294 1.199 RESID 65 (L): CA 54.128 54.128 52.828 1.300 RESID 65 (L): CB 43.686 43.686 42.823 0.863 RESID 65 (L): H 7.836 7.836 7.293 0.543 RESID 66 (D): N 123.296 123.296 120.692 2.604 RESID 66 (D): HA 4.672 4.672 4.515 0.157 RESID 66 (D): C 175.471 175.471 176.988 -1.517 RESID 66 (D): CA 52.820 52.820 53.857 -1.037 RESID 66 (D): CB 41.017 41.017 43.016 -1.999 RESID 66 (D): H 8.226 8.226 8.294 -0.068 RESID 67 (D): N 118.859 118.859 120.664 -1.805 RESID 67 (D): HA 4.243 4.243 4.302 -0.059 RESID 67 (D): C 178.121 178.121 177.865 0.256 RESID 67 (D): CA 58.473 58.473 57.248 1.226 RESID 67 (D): CB 41.067 41.067 41.069 -0.002 RESID 67 (D): H 8.529 8.529 8.692 -0.163 RESID 68 (D): N 119.187 119.187 119.352 -0.165 RESID 68 (D): HA 4.340 4.340 4.410 -0.070 RESID 68 (D): C 177.807 177.807 177.998 -0.191 RESID 68 (D): CA 57.481 57.481 57.421 0.060 RESID 68 (D): CB 41.459 41.459 40.786 0.673 RESID 68 (D): H 8.244 8.244 8.250 -0.006 RESID 69 (A): N 122.537 122.537 121.335 1.202 RESID 69 (A): HA 3.628 3.628 4.216 -0.588 RESID 69 (A): C 179.452 179.452 179.542 -0.090 RESID 69 (A): CA 55.016 55.016 54.715 0.301 RESID 69 (A): CB 19.163 19.163 18.610 0.553 RESID 69 (A): H 8.191 8.191 8.155 0.036 RESID 70 (R): N 115.799 115.799 119.230 -3.431 RESID 70 (R): HA 3.723 3.723 3.981 -0.258 RESID 70 (R): C 178.183 178.183 178.009 0.174 RESID 70 (R): CA 60.348 60.348 59.475 0.873 RESID 70 (R): CB 30.612 30.612 30.165 0.447 RESID 70 (R): H 8.419 8.419 8.371 0.048 RESID 71 (K): N 118.170 118.170 119.403 -1.233 RESID 71 (K): HA 3.837 3.837 3.983 -0.146 RESID 71 (K): C 179.891 179.891 178.843 1.048 RESID 71 (K): CA 59.650 59.650 59.374 0.276 RESID 71 (K): CB 32.419 32.419 32.211 0.208 RESID 71 (K): H 7.781 7.781 7.797 -0.016 RESID 72 (K): N 119.730 119.730 118.850 0.880 RESID 72 (K): HA 3.736 3.736 4.052 -0.316 RESID 72 (K): C 178.874 178.874 178.363 0.511 RESID 72 (K): CA 59.573 59.573 58.393 1.180 RESID 72 (K): CB 32.393 32.393 31.952 0.441 RESID 72 (K): H 7.835 7.835 7.916 -0.081 RESID 73 (A): N 123.068 123.068 120.815 2.253 RESID 73 (A): HA 3.755 3.755 3.724 0.031 RESID 73 (A): C 178.246 178.246 179.411 -1.165 RESID 73 (A): CA 55.350 55.350 54.629 0.721 RESID 73 (A): CB 17.646 17.646 17.919 -0.273 RESID 73 (A): H 8.343 8.343 7.629 0.714 RESID 74 (K): N 117.936 117.936 119.274 -1.338 RESID 74 (K): HA 3.644 3.644 3.812 -0.168 RESID 74 (K): C 177.694 177.694 178.543 -0.849 RESID 74 (K): CA 60.321 60.321 59.440 0.881 RESID 74 (K): CB 32.675 32.675 32.246 0.429 RESID 74 (K): H 7.934 7.934 7.761 0.173 RESID 75 (K): N 116.863 116.863 119.373 -2.510 RESID 75 (K): HA 3.979 3.979 4.038 -0.059 RESID 75 (K): C 178.884 178.884 178.702 0.182 RESID 75 (K): CA 59.409 59.409 58.763 0.646 RESID 75 (K): CB 32.497 32.497 31.907 0.591 RESID 75 (K): H 7.371 7.371 7.801 -0.430 RESID 76 (W): N 121.108 121.108 121.339 -0.231 RESID 76 (W): HA 4.197 4.197 4.457 -0.260 RESID 76 (W): C 177.618 177.618 177.897 -0.279 RESID 76 (W): CA 61.726 61.726 61.511 0.215 RESID 76 (W): CB 29.993 29.993 29.122 0.871 RESID 76 (W): H 8.156 8.156 8.201 -0.045 RESID 77 (A): N 120.099 120.099 120.665 -0.566 RESID 77 (A): HA 4.099 4.099 3.713 0.386 RESID 77 (A): C 179.125 179.125 179.578 -0.453 RESID 77 (A): CA 55.648 55.648 54.838 0.810 RESID 77 (A): CB 18.319 18.319 18.511 -0.192 RESID 77 (A): H 8.883 8.883 7.824 1.059 RESID 78 (L): N 116.584 116.584 118.709 -2.125 RESID 78 (L): HA 4.131 4.131 3.896 0.235 RESID 78 (L): C 179.828 179.828 179.106 0.722 RESID 78 (L): CA 57.843 57.843 57.734 0.109 RESID 78 (L): CB 41.698 41.698 41.633 0.065 RESID 78 (L): H 8.238 8.238 7.696 0.542 RESID 79 (E): N 121.435 121.435 119.636 1.799 RESID 79 (E): HA 4.103 4.103 3.922 0.181 RESID 79 (E): C 180.004 180.004 179.184 0.820 RESID 79 (E): CA 59.370 59.370 59.601 -0.231 RESID 79 (E): CB 29.122 29.122 29.648 -0.526 RESID 79 (E): H 8.296 8.296 8.039 0.257 RESID 80 (V): N 122.863 122.863 115.811 7.052 RESID 80 (V): HA 3.355 3.355 3.550 -0.195 RESID 80 (V): C 177.044 177.044 177.312 -0.268 RESID 80 (V): CA 66.469 66.469 65.698 0.771 RESID 80 (V): CB 30.698 30.698 30.405 0.293 RESID 80 (V): H 8.603 8.603 7.832 0.771 RESID 81 (A): N 122.490 122.490 123.234 -0.744 RESID 81 (A): HA 3.733 3.733 3.816 -0.083 RESID 81 (A): C 178.529 178.529 179.446 -0.917 RESID 81 (A): CA 55.645 55.645 55.372 0.273 RESID 81 (A): CB 18.415 18.415 18.278 0.137 RESID 81 (A): H 7.684 7.684 7.327 0.357 RESID 82 (N): N 114.569 114.569 114.812 -0.243 RESID 82 (N): HA 4.378 4.378 4.463 -0.085 RESID 82 (N): C 177.505 177.505 177.399 0.106 RESID 82 (N): CA 56.203 56.203 55.661 0.542 RESID 82 (N): CB 38.834 38.834 38.453 0.381 RESID 82 (N): H 7.752 7.752 7.971 -0.219 RESID 83 (K): N 121.384 121.384 121.562 -0.178 RESID 83 (K): HA 4.094 4.094 4.091 0.003 RESID 83 (K): C 179.037 179.037 178.507 0.530 RESID 83 (K): CA 59.075 59.075 58.243 0.832 RESID 83 (K): CB 32.148 32.148 31.922 0.226 RESID 83 (K): H 8.343 8.343 7.854 0.489 RESID 84 (I): N 120.298 120.298 118.941 1.357 RESID 84 (I): HA 3.485 3.485 3.708 -0.223 RESID 84 (I): C 177.063 177.063 178.009 -0.946 RESID 84 (I): CA 66.188 66.188 65.097 1.091 RESID 84 (I): CB 38.388 38.388 37.853 0.535 RESID 84 (I): H 8.496 8.496 7.809 0.687 RESID 85 (A): HA 3.816 3.816 3.893 -0.077 RESID 85 (A): C 179.891 179.891 179.010 0.881 RESID 85 (A): CA 55.791 55.791 54.864 0.928 RESID 85 (A): CB 18.048 18.048 18.376 -0.328 RESID 85 (A): H 7.768 7.768 7.772 -0.004 RESID 86 (N): N 116.155 116.155 116.209 -0.054 RESID 86 (N): HA 4.535 4.535 4.481 0.054 RESID 86 (N): C 178.423 178.423 177.274 1.149 RESID 86 (N): CA 56.106 56.106 55.609 0.497 RESID 86 (N): CB 38.784 38.784 38.605 0.179 RESID 86 (N): H 8.355 8.355 7.783 0.572 RESID 87 (E): N 120.806 120.806 118.490 2.316 RESID 87 (E): HA 4.176 4.176 4.134 0.042 RESID 87 (E): C 178.381 178.381 177.223 1.158 RESID 87 (E): CA 58.909 58.909 58.419 0.490 RESID 87 (E): CB 29.652 29.652 29.789 -0.137 RESID 87 (E): H 8.431 8.431 8.088 0.343 RESID 88 (L): N 115.825 115.825 115.686 0.139 RESID 88 (L): HA 4.356 4.356 4.581 -0.225 RESID 88 (L): C 177.442 177.442 178.068 -0.626 RESID 88 (L): CA 54.577 54.577 54.568 0.009 RESID 88 (L): CB 43.500 43.500 43.017 0.484 RESID 88 (L): H 7.547 7.547 7.142 0.405 RESID 89 (G): N 109.579 109.579 107.410 2.169 RESID 89 (G): C 174.321 174.321 174.855 -0.534 RESID 89 (G): CA 46.508 46.508 46.331 0.177 RESID 89 (G): H 7.934 7.934 8.160 -0.226 RESID 90 (A): N 120.990 120.990 124.092 -3.102 RESID 90 (A): HA 4.649 4.649 4.030 0.619 RESID 90 (A): C 177.053 177.053 176.622 0.431 RESID 90 (A): CA 51.074 51.074 53.739 -2.665 RESID 90 (A): CB 21.819 21.819 17.787 4.032 RESID 90 (A): H 8.017 8.017 8.081 -0.064 RESID 91 (K): N 120.615 120.615 120.769 -0.154 RESID 91 (K): HA 4.416 4.416 4.474 -0.058 RESID 91 (K): C 175.765 175.765 175.319 0.446 RESID 91 (K): CA 56.179 56.179 55.964 0.215 RESID 91 (K): CB 32.742 32.742 33.893 -1.151 RESID 91 (K): H 8.366 8.366 8.566 -0.200 RESID 92 (Q): N 119.273 119.273 117.012 2.261 RESID 92 (Q): HA 5.161 5.161 4.560 0.601 RESID 92 (Q): C 175.136 175.136 173.625 1.511 RESID 92 (Q): CA 54.110 54.110 54.661 -0.551 RESID 92 (Q): CB 30.681 30.681 32.117 -1.436 RESID 92 (Q): H 8.495 8.495 7.997 0.498 RESID 93 (S): N 117.003 117.003 114.305 2.698 RESID 93 (S): HA 4.781 4.781 4.839 -0.058 RESID 93 (S): C 173.735 173.735 173.740 -0.005 RESID 93 (S): CA 57.819 57.819 57.225 0.594 RESID 93 (S): CB 64.648 64.648 65.794 -1.146 RESID 93 (S): H 8.441 8.441 8.364 0.077 RESID 94 (T): HA 4.781 4.781 4.566 0.215 RESID 94 (T): CA 61.111 61.111 61.393 -0.282 RESID 94 (T): CB 71.032 71.032 70.247 0.785 RESID 95 (T): N 119.923 119.923 119.708 0.215 RESID 95 (T): HA 5.098 5.098 4.727 0.371 RESID 95 (T): CA 60.438 60.438 60.365 0.073 RESID 95 (T): CB 70.780 70.780 70.009 0.771 RESID 95 (T): H 8.762 8.762 8.362 0.400 RESID 96 (T): HA 4.367 4.367 4.444 -0.077 RESID 96 (T): CA 61.740 61.740 62.844 -1.104 RESID 96 (T): CB 70.992 70.992 69.141 1.851 RESID 97 (T): N 120.315 120.315 120.815 -0.500 RESID 97 (T): HA 5.363 5.363 4.930 0.433 RESID 97 (T): CA 61.379 61.379 62.060 -0.681 RESID 97 (T): CB 71.216 71.216 69.843 1.373 RESID 97 (T): H 8.999 8.999 8.485 0.514 RESID 98 (D): HA 5.192 5.192 4.753 0.439 RESID 98 (D): C 175.672 175.672 176.063 -0.391 RESID 98 (D): CA 52.593 52.593 53.496 -0.903 RESID 98 (D): CB 41.735 41.735 43.347 -1.612 RESID 99 (G): N 111.919 111.919 109.223 2.696 RESID 99 (G): C 174.049 174.049 174.275 -0.226 RESID 99 (G): CA 45.026 45.026 46.292 -1.266 RESID 99 (G): H 7.817 7.817 8.435 -0.618 RESID 100 (D): HA 4.554 4.554 4.622 -0.068 RESID 100 (D): C 177.518 177.518 175.918 1.600 RESID 100 (D): CA 57.488 57.488 56.141 1.347 RESID 100 (D): CB 41.637 41.637 41.973 -0.336 RESID 101 (T): N 112.835 112.835 110.261 2.574 RESID 101 (T): HA 4.613 4.613 4.883 -0.270 RESID 101 (T): C 173.003 173.003 173.348 -0.345 RESID 101 (T): CA 60.857 60.857 60.698 0.159 RESID 101 (T): CB 70.589 70.589 71.366 -0.777 RESID 101 (T): H 7.819 7.819 7.855 -0.036 RESID 102 (F): N 126.633 126.633 125.116 1.517 RESID 102 (F): HA 4.891 4.891 4.927 -0.036 RESID 102 (F): C 173.286 173.286 173.995 -0.709 RESID 102 (F): CA 57.173 57.173 56.458 0.715 RESID 102 (F): CB 40.719 40.719 41.627 -0.908 RESID 102 (F): H 8.581 8.581 8.711 -0.130 RESID 103 (E): N 125.528 125.528 128.723 -3.195 RESID 103 (E): HA 5.237 5.237 5.059 0.178 RESID 103 (E): C 173.851 173.851 174.525 -0.674 RESID 103 (E): CA 54.060 54.060 54.196 -0.136 RESID 103 (E): CB 34.318 34.318 33.241 1.077 RESID 103 (E): H 7.986 7.986 8.394 -0.408 RESID 104 (V): N 124.582 124.582 127.313 -2.731 RESID 104 (V): HA 4.644 4.644 4.306 0.338 RESID 104 (V): C 173.763 173.763 174.856 -1.093 RESID 104 (V): CA 59.963 59.963 61.036 -1.073 RESID 104 (V): CB 34.370 34.370 32.657 1.712 RESID 104 (V): H 9.245 9.245 8.681 0.564 RESID 105 (E): N 127.755 127.755 128.982 -1.227 RESID 105 (E): HA 5.252 5.252 4.844 0.408 RESID 105 (E): C 174.572 174.572 175.437 -0.865 RESID 105 (E): CA 54.359 54.359 54.997 -0.638 RESID 105 (E): CB 32.818 32.818 31.079 1.739 RESID 105 (E): H 9.040 9.040 8.514 0.526 RESID 106 (V): N 127.452 127.452 125.387 2.065 RESID 106 (V): HA 4.768 4.768 4.208 0.559 RESID 106 (V): C 174.692 174.692 174.797 -0.105 RESID 106 (V): CA 60.423 60.423 61.450 -1.026 RESID 106 (V): CB 34.142 34.142 32.290 1.852 RESID 106 (V): H 9.315 9.315 8.503 0.812 RESID 107 (I): N 127.006 127.006 129.752 -2.746 RESID 107 (I): HA 4.617 4.617 4.370 0.247 RESID 107 (I): C 176.187 176.187 174.943 1.244 RESID 107 (I): CA 60.406 60.406 60.041 0.365 RESID 107 (I): CB 38.521 38.521 37.461 1.060 RESID 107 (I): H 8.814 8.814 8.679 0.135 RESID 108 (L): N 128.313 128.313 128.997 -0.684 RESID 108 (L): HA 4.757 4.757 4.557 0.200 RESID 108 (L): C 176.058 176.058 175.927 0.131 RESID 108 (L): CA 54.124 54.124 53.767 0.357 RESID 108 (L): CB 43.074 43.074 41.416 1.658 RESID 108 (L): H 8.652 8.652 7.897 0.755 RESID 109 (E): HA 4.532 4.532 4.384 0.148 RESID 109 (E): C 175.408 175.408 175.194 0.214 RESID 109 (E): CA 55.361 55.361 56.045 -0.684 RESID 109 (E): CB 30.647 30.647 29.365 1.282 RESID 110 (L): N 125.467 125.467 126.173 -0.706 RESID 110 (L): HA 4.401 4.401 4.611 -0.210 RESID 110 (L): C 176.854 176.854 176.782 0.072 RESID 110 (L): CA 54.969 54.969 54.014 0.955 RESID 110 (L): CB 42.515 42.515 42.658 -0.143 RESID 110 (L): H 8.402 8.402 7.911 0.491 RESID 111 (E): N 121.575 121.575 125.699 -4.124 RESID 111 (E): HA 4.261 4.261 3.937 0.324 RESID 111 (E): CA 56.521 56.521 56.018 0.503 RESID 111 (E): CB 30.291 30.291 28.612 1.679 RESID 111 (E): H 8.607 8.607 8.947 -0.340 N HA C CA CB H RESID 4 (K): ----- -0.185 1.062 1.129 -1.768 ----- RESID 5 (E): 2.940 -0.141 -0.816 -0.370 0.041 -0.249 RESID 6 (L): 1.559 0.259 -0.572 0.256 1.515 0.369 RESID 7 (R): -1.963 0.933 0.283 -0.151 1.809 0.207 RESID 8 (V): -2.783 -0.120 -1.633 -0.953 1.251 0.184 RESID 9 (E): -1.214 -0.010 0.197 0.495 0.005 -0.335 RESID 10 (I): 1.469 0.474 -0.111 -1.131 1.231 0.630 RESID 11 (K): -3.970 -0.178 0.793 1.322 -0.021 0.238 RESID 12 (I): -4.500 0.934 0.937 0.663 0.027 0.810 RESID 13 (D): 3.356 0.426 0.971 -1.479 2.393 0.936 RESID 14 (C): -1.018 0.356 -0.741 -1.080 -1.262 0.983 RESID 15 (G): -1.181 ----- -0.450 0.984 ----- 0.207 RESID 16 (N): ----- 0.319 -0.529 -1.858 0.427 ----- RESID 17 (D): -2.234 -0.009 -0.133 0.433 1.179 0.406 RESID 18 (D): -0.919 0.331 0.617 -1.592 0.355 0.058 RESID 19 (K): 0.806 -0.012 0.596 0.296 0.113 0.578 RESID 20 (E): -3.029 0.161 0.185 0.484 0.863 0.342 RESID 21 (T): 2.618 0.004 -0.703 1.502 1.151 0.142 RESID 22 (T): 2.138 -0.005 -0.208 0.886 -0.672 -0.027 RESID 23 (Y): 0.820 -0.053 -1.438 0.087 1.246 0.881 RESID 24 (D): -1.343 -0.664 -1.880 0.606 0.646 -0.263 RESID 25 (L): 4.641 -0.421 -1.003 -2.432 -0.874 0.133 RESID 26 (Y): 9.768 0.034 1.688 -2.074 1.448 0.729 RESID 27 (F): -5.025 0.415 1.498 1.552 -2.421 -0.430 RESID 28 (S): -4.018 0.016 0.936 1.618 -3.031 0.480 RESID 29 (K): 3.061 0.278 0.386 0.471 -3.913 0.427 RESID 30 (A): ----- -0.267 ----- 0.169 0.291 ----- RESID 31 (E): -1.036 0.044 0.606 0.477 -0.250 0.202 RESID 32 (E): 2.245 0.183 0.615 -0.052 0.118 -0.427 RESID 33 (A): 0.655 0.167 0.721 0.210 -0.406 0.713 RESID 34 (K): 1.524 0.008 0.634 -0.080 0.032 0.050 RESID 35 (E): 0.464 0.038 0.209 -0.040 -0.221 0.490 RESID 36 (L): 1.085 0.006 -1.579 0.536 1.137 0.170 RESID 37 (L): -1.551 -0.334 -0.050 0.563 0.204 -0.785 RESID 38 (K): -0.398 -0.243 -0.781 0.440 0.582 -0.712 RESID 39 (K): -2.039 0.077 0.530 -0.287 0.179 0.092 RESID 40 (V): 0.113 -0.184 0.689 0.731 0.235 0.843 RESID 41 (A): -1.753 -0.077 -0.256 -0.189 0.170 0.078 RESID 42 (E): -0.198 -0.106 0.502 0.543 0.384 0.323 RESID 43 (K): 0.368 -0.159 0.690 1.067 0.199 0.162 RESID 44 (A): 0.353 0.175 0.048 0.063 -0.457 0.473 RESID 45 (A): -1.574 0.050 -0.454 0.765 -0.052 0.895 RESID 46 (D): -1.238 -0.003 -0.636 0.036 1.214 -0.282 RESID 47 (K): 0.633 -0.046 0.055 1.519 0.526 0.130 RESID 48 (I): 0.818 -0.166 1.040 0.207 0.579 0.877 RESID 49 (K): -0.673 -0.031 1.469 0.579 0.286 0.380 RESID 50 (K): 1.339 0.102 0.167 -0.039 0.421 0.473 RESID 51 (Q): 0.868 0.219 1.288 0.419 -1.921 0.578 RESID 52 (G): 0.798 ----- 0.695 1.983 ----- 0.394 RESID 53 (C): -5.770 0.030 -2.320 -1.654 2.551 -0.857 RESID 54 (K): -0.731 0.120 -1.173 -1.339 0.844 0.778 RESID 55 (R): -1.568 0.618 0.881 -0.929 0.951 0.030 RESID 56 (V): -3.878 0.454 -1.276 -0.795 0.064 0.072 RESID 57 (K): -0.260 0.958 0.039 -0.618 1.493 -0.096 RESID 58 (I): -0.916 0.812 0.586 -0.269 2.073 0.558 RESID 59 (R): -4.490 1.275 1.031 -0.468 1.596 0.585 RESID 60 (F): -10.749 0.159 -0.200 -0.167 -0.862 0.288 RESID 61 (E): -4.956 0.469 0.778 -0.163 1.523 1.535 RESID 62 (K): -5.225 -0.020 1.982 3.610 2.228 -0.015 RESID 63 (K): 1.233 -0.253 1.158 3.035 -2.794 0.486 RESID 64 (G): ----- ----- 0.458 -0.706 ----- ----- RESID 65 (L): 2.799 -0.190 1.199 1.300 0.863 0.543 RESID 66 (D): 2.604 0.157 -1.517 -1.037 -1.999 -0.068 RESID 67 (D): -1.805 -0.059 0.256 1.226 -0.002 -0.163 RESID 68 (D): -0.165 -0.070 -0.191 0.060 0.673 -0.006 RESID 69 (A): 1.202 -0.588 -0.090 0.301 0.553 0.036 RESID 70 (R): -3.431 -0.258 0.174 0.873 0.447 0.048 RESID 71 (K): -1.233 -0.146 1.048 0.276 0.208 -0.016 RESID 72 (K): 0.880 -0.316 0.511 1.180 0.441 -0.081 RESID 73 (A): 2.253 0.031 -1.165 0.721 -0.273 0.714 RESID 74 (K): -1.338 -0.168 -0.849 0.881 0.429 0.173 RESID 75 (K): -2.510 -0.059 0.182 0.646 0.591 -0.430 RESID 76 (W): -0.231 -0.260 -0.279 0.215 0.871 -0.045 RESID 77 (A): -0.566 0.386 -0.453 0.810 -0.192 1.059 RESID 78 (L): -2.125 0.235 0.722 0.109 0.065 0.542 RESID 79 (E): 1.799 0.181 0.820 -0.231 -0.526 0.257 RESID 80 (V): 7.052 -0.195 -0.268 0.771 0.293 0.771 RESID 81 (A): -0.744 -0.083 -0.917 0.273 0.137 0.357 RESID 82 (N): -0.243 -0.085 0.106 0.542 0.381 -0.219 RESID 83 (K): -0.178 0.003 0.530 0.832 0.226 0.489 RESID 84 (I): 1.357 -0.223 -0.946 1.091 0.535 0.687 RESID 85 (A): ----- -0.077 0.881 0.928 -0.328 -0.004 RESID 86 (N): -0.054 0.054 1.149 0.497 0.179 0.572 RESID 87 (E): 2.316 0.042 1.158 0.490 -0.137 0.343 RESID 88 (L): 0.139 -0.225 -0.626 0.009 0.484 0.405 RESID 89 (G): 2.169 ----- -0.534 0.177 ----- -0.226 RESID 90 (A): -3.102 0.619 0.431 -2.665 4.032 -0.064 RESID 91 (K): -0.154 -0.058 0.446 0.215 -1.151 -0.200 RESID 92 (Q): 2.261 0.601 1.511 -0.551 -1.436 0.498 RESID 93 (S): 2.698 -0.058 -0.005 0.594 -1.146 0.077 RESID 94 (T): ----- 0.215 ----- -0.282 0.785 ----- RESID 95 (T): 0.215 0.371 ----- 0.073 0.771 0.400 RESID 96 (T): ----- -0.077 ----- -1.104 1.851 ----- RESID 97 (T): -0.500 0.433 ----- -0.681 1.373 0.514 RESID 98 (D): ----- 0.439 -0.391 -0.903 -1.612 ----- RESID 99 (G): 2.696 ----- -0.226 -1.266 ----- -0.618 RESID 100 (D): ----- -0.068 1.600 1.347 -0.336 ----- RESID 101 (T): 2.574 -0.270 -0.345 0.159 -0.777 -0.036 RESID 102 (F): 1.517 -0.036 -0.709 0.715 -0.908 -0.130 RESID 103 (E): -3.195 0.178 -0.674 -0.136 1.077 -0.408 RESID 104 (V): -2.731 0.338 -1.093 -1.073 1.712 0.564 RESID 105 (E): -1.227 0.408 -0.865 -0.638 1.739 0.526 RESID 106 (V): 2.065 0.559 -0.105 -1.026 1.852 0.812 RESID 107 (I): -2.746 0.247 1.244 0.365 1.060 0.135 RESID 108 (L): -0.684 0.200 0.131 0.357 1.658 0.755 RESID 109 (E): ----- 0.148 0.214 -0.684 1.282 ----- RESID 110 (L): -0.706 -0.210 0.072 0.955 -0.143 0.491 RESID 111 (E): -4.124 0.324 ----- 0.503 1.679 -0.340 DATA CS_STAT_INFO N RMS: 2.763 ppm Count: 98 Average Difference: 0.324 +/- 2.758 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 104 Average Difference: -0.090 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.867 ppm Count: 102 Average Difference: -0.100 +/- 0.865 ppm DATA CS_STAT_INFO CA RMS: 0.996 ppm Count: 109 Average Difference: -0.146 +/- 0.989 ppm DATA CS_STAT_INFO CB RMS: 1.249 ppm Count: 104 Average Difference: -0.324 +/- 1.212 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 99 Average Difference: -0.249 +/- 0.434 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.120 4.120 4.579 -0.459 RESID 2 (A): CA 52.161 52.161 52.288 -0.126 RESID 2 (A): CB 19.392 19.392 20.509 -1.117 RESID 4 (K): HA 4.378 4.378 4.039 0.339 RESID 4 (K): C 176.563 176.563 175.138 1.425 RESID 4 (K): CA 56.384 56.384 56.909 -0.525 RESID 4 (K): CB 33.156 33.156 32.751 0.405 RESID 5 (E): N 122.511 122.511 121.967 0.544 RESID 5 (E): HA 4.377 4.377 4.451 -0.074 RESID 5 (E): C 176.099 176.099 174.976 1.123 RESID 5 (E): CA 56.384 56.384 56.644 -0.260 RESID 5 (E): CB 29.803 29.803 30.532 -0.729 RESID 5 (E): H 8.601 8.601 8.424 0.177 RESID 6 (L): N 124.063 124.063 123.607 0.456 RESID 6 (L): HA 4.399 4.399 4.381 0.018 RESID 6 (L): C 175.082 175.082 175.280 -0.198 RESID 6 (L): CA 54.725 54.725 53.740 0.985 RESID 6 (L): CB 42.213 42.213 42.183 0.030 RESID 6 (L): H 8.409 8.409 8.294 0.115 RESID 7 (R): N 122.244 122.244 126.097 -3.853 RESID 7 (R): HA 4.445 4.445 3.634 0.811 RESID 7 (R): C 174.768 174.768 173.593 1.175 RESID 7 (R): CA 54.690 54.690 55.218 -0.528 RESID 7 (R): CB 32.090 32.090 30.482 1.608 RESID 7 (R): H 8.016 8.016 8.412 -0.396 RESID 8 (V): N 123.767 123.767 125.898 -2.131 RESID 8 (V): HA 4.292 4.292 4.487 -0.195 RESID 8 (V): C 173.562 173.562 173.790 -0.228 RESID 8 (V): CA 60.842 60.842 60.600 0.242 RESID 8 (V): CB 34.184 34.184 35.752 -1.569 RESID 8 (V): H 8.659 8.659 8.119 0.540 RESID 9 (E): N 127.779 127.779 129.592 -1.813 RESID 9 (E): HA 4.890 4.890 4.726 0.164 RESID 9 (E): C 175.446 175.446 175.272 0.174 RESID 9 (E): CA 55.483 55.483 54.918 0.565 RESID 9 (E): CB 30.750 30.750 30.522 0.228 RESID 9 (E): H 8.513 8.513 8.217 0.296 RESID 10 (I): N 127.770 127.770 126.873 0.897 RESID 10 (I): HA 4.900 4.900 4.442 0.458 RESID 10 (I): C 174.981 174.981 175.285 -0.304 RESID 10 (I): CA 58.424 58.424 59.757 -1.333 RESID 10 (I): CB 38.645 38.645 37.145 1.500 RESID 10 (I): H 9.199 9.199 8.722 0.477 RESID 11 (K): N 125.866 125.866 129.010 -3.144 RESID 11 (K): HA 5.438 5.438 5.284 0.154 RESID 11 (K): C 175.835 175.835 175.302 0.533 RESID 11 (K): CA 54.817 54.817 53.559 1.258 RESID 11 (K): CB 35.060 35.060 36.244 -1.184 RESID 11 (K): H 9.257 9.257 9.134 0.123 RESID 12 (I): N 121.799 121.799 125.866 -4.067 RESID 12 (I): HA 5.299 5.299 4.351 0.948 RESID 12 (I): C 175.132 175.132 174.759 0.373 RESID 12 (I): CA 59.134 59.134 58.827 0.307 RESID 12 (I): CB 39.666 39.666 37.155 2.511 RESID 12 (I): H 9.075 9.075 8.428 0.647 RESID 13 (D): N 129.263 129.263 128.712 0.551 RESID 13 (D): HA 5.209 5.209 4.794 0.415 RESID 13 (D): C 175.898 175.898 174.950 0.948 RESID 13 (D): CA 52.731 52.731 54.406 -1.675 RESID 13 (D): CB 43.750 43.750 40.806 2.944 RESID 13 (D): H 9.415 9.415 8.324 1.091 RESID 14 (C): N 122.767 122.767 123.463 -0.696 RESID 14 (C): HA 4.932 4.932 4.578 0.354 RESID 14 (C): C 174.228 174.228 175.099 -0.871 RESID 14 (C): CA 58.269 58.269 59.119 -0.850 RESID 14 (C): CB 28.447 28.447 29.546 -1.099 RESID 14 (C): H 9.274 9.274 8.154 1.120 RESID 15 (G): N 110.606 110.606 111.681 -1.075 RESID 15 (G): C 173.986 173.986 173.732 0.254 RESID 15 (G): CA 45.892 45.892 45.608 0.284 RESID 15 (G): H 8.919 8.919 8.427 0.492 RESID 16 (N): HA 4.796 4.796 4.565 0.231 RESID 16 (N): C 175.157 175.157 176.570 -1.413 RESID 16 (N): CA 53.181 53.181 54.193 -1.012 RESID 16 (N): CB 38.955 38.955 39.278 -0.323 RESID 17 (D): N 118.767 118.767 122.447 -3.680 RESID 17 (D): HA 4.589 4.589 4.352 0.237 RESID 17 (D): C 175.493 175.493 175.176 0.317 RESID 17 (D): CA 54.533 54.533 56.145 -1.612 RESID 17 (D): CB 40.992 40.992 40.789 0.203 RESID 17 (D): H 8.409 8.409 8.612 -0.203 RESID 18 (D): N 119.912 119.912 119.195 0.717 RESID 18 (D): HA 4.606 4.606 4.636 -0.030 RESID 18 (D): C 175.870 175.870 174.538 1.332 RESID 18 (D): CA 54.242 54.242 53.886 0.356 RESID 18 (D): CB 41.116 41.116 41.717 -0.601 RESID 18 (D): H 8.291 8.291 8.164 0.127 RESID 19 (K): N 120.828 120.828 120.053 0.775 RESID 19 (K): HA 4.439 4.439 4.073 0.366 RESID 19 (K): C 176.121 176.121 174.754 1.367 RESID 19 (K): CA 55.646 55.646 56.630 -0.984 RESID 19 (K): CB 33.015 33.015 32.685 0.330 RESID 19 (K): H 8.140 8.140 8.402 -0.262 RESID 20 (E): N 123.292 123.292 123.170 0.122 RESID 20 (E): HA 4.540 4.540 4.429 0.111 RESID 20 (E): C 176.413 176.413 175.768 0.645 RESID 20 (E): CA 56.518 56.518 55.918 0.600 RESID 20 (E): CB 30.543 30.543 30.706 -0.163 RESID 20 (E): H 8.645 8.645 8.501 0.144 RESID 21 (T): N 119.747 119.747 121.572 -1.825 RESID 21 (T): HA 4.517 4.517 4.585 -0.068 RESID 21 (T): C 173.148 173.148 172.990 0.158 RESID 21 (T): CA 61.989 61.989 61.621 0.368 RESID 21 (T): CB 70.485 70.485 69.961 0.524 RESID 21 (T): H 8.589 8.589 8.617 -0.028 RESID 22 (T): N 119.539 119.539 121.982 -2.443 RESID 22 (T): HA 5.342 5.342 5.233 0.109 RESID 22 (T): C 173.148 173.148 173.371 -0.223 RESID 22 (T): CA 60.977 60.977 60.953 0.024 RESID 22 (T): CB 70.490 70.490 71.312 -0.823 RESID 22 (T): H 8.191 8.191 8.397 -0.206 RESID 23 (Y): N 123.279 123.279 123.694 -0.415 RESID 23 (Y): HA 4.654 4.654 4.686 -0.032 RESID 23 (Y): C 173.400 173.400 174.685 -1.285 RESID 23 (Y): CA 56.982 56.982 57.067 -0.085 RESID 23 (Y): CB 42.318 42.318 41.159 1.159 RESID 23 (Y): H 9.268 9.268 8.773 0.495 RESID 24 (D): N 121.837 121.837 125.626 -3.789 RESID 24 (D): HA 4.844 4.844 5.354 -0.510 RESID 24 (D): C 173.400 173.400 175.962 -2.562 RESID 24 (D): CA 53.469 53.469 53.402 0.067 RESID 24 (D): CB 41.941 41.941 40.665 1.276 RESID 24 (D): H 8.484 8.484 8.848 -0.364 RESID 25 (L): N 126.268 126.268 122.410 3.858 RESID 25 (L): HA 4.100 4.100 4.402 -0.302 RESID 25 (L): C 174.677 174.677 176.961 -2.284 RESID 25 (L): CA 52.733 52.733 55.609 -2.876 RESID 25 (L): CB 42.626 42.626 43.017 -0.391 RESID 25 (L): H 8.619 8.619 8.385 0.234 RESID 26 (Y): N 123.695 123.695 114.579 9.116 RESID 26 (Y): HA 4.635 4.635 4.608 0.027 RESID 26 (Y): C 176.833 176.833 175.717 1.116 RESID 26 (Y): CA 56.282 56.282 58.382 -2.100 RESID 26 (Y): CB 38.143 38.143 35.913 2.229 RESID 26 (Y): H 8.465 8.465 7.840 0.625 RESID 27 (F): N 119.951 119.951 122.737 -2.786 RESID 27 (F): HA 4.786 4.786 4.365 0.421 RESID 27 (F): C 176.205 176.205 176.867 -0.662 RESID 27 (F): CA 60.136 60.136 57.673 2.463 RESID 27 (F): CB 38.455 38.455 38.807 -0.352 RESID 27 (F): H 7.991 7.991 8.268 -0.277 RESID 28 (S): N 114.987 114.987 123.082 -8.095 RESID 28 (S): HA 4.455 4.455 4.680 -0.225 RESID 28 (S): C 174.517 174.517 173.875 0.642 RESID 28 (S): CA 59.489 59.489 57.433 2.056 RESID 28 (S): CB 62.828 62.828 61.762 1.066 RESID 28 (S): H 8.508 8.508 8.782 -0.274 RESID 29 (K): N 123.721 123.721 118.725 4.996 RESID 29 (K): HA 4.653 4.653 3.902 0.751 RESID 29 (K): C 175.954 175.954 177.206 -1.252 RESID 29 (K): CA 54.695 54.695 57.172 -2.477 RESID 29 (K): CB 31.548 31.548 31.941 -0.393 RESID 29 (K): H 7.723 7.723 7.461 0.262 RESID 30 (A): HA 4.072 4.072 3.958 0.114 RESID 30 (A): CA 55.547 55.547 55.178 0.369 RESID 30 (A): CB 18.771 18.771 18.762 0.009 RESID 31 (E): N 117.703 117.703 118.078 -0.375 RESID 31 (E): HA 4.178 4.178 4.051 0.127 RESID 31 (E): C 179.251 179.251 178.275 0.976 RESID 31 (E): CA 59.596 59.596 59.099 0.497 RESID 31 (E): CB 28.599 28.599 29.070 -0.471 RESID 31 (E): H 9.034 9.034 8.786 0.248 RESID 32 (E): N 121.084 121.084 117.775 3.309 RESID 32 (E): HA 4.185 4.185 4.234 -0.049 RESID 32 (E): C 179.251 179.251 178.561 0.690 RESID 32 (E): CA 59.217 59.217 58.019 1.198 RESID 32 (E): CB 29.331 29.331 29.625 -0.294 RESID 32 (E): H 8.046 8.046 7.891 0.155 RESID 33 (A): N 122.906 122.906 123.351 -0.445 RESID 33 (A): HA 4.090 4.090 3.547 0.543 RESID 33 (A): C 180.244 180.244 178.993 1.251 RESID 33 (A): CA 55.519 55.519 54.810 0.709 RESID 33 (A): CB 17.968 17.968 17.767 0.201 RESID 33 (A): H 8.383 8.383 8.106 0.277 RESID 34 (K): N 119.560 119.560 117.724 1.836 RESID 34 (K): HA 4.190 4.190 4.130 0.060 RESID 34 (K): C 179.198 179.198 178.708 0.490 RESID 34 (K): CA 59.481 59.481 59.176 0.305 RESID 34 (K): CB 32.452 32.452 32.024 0.428 RESID 34 (K): H 7.885 7.885 8.040 -0.155 RESID 35 (E): N 121.053 121.053 120.586 0.467 RESID 35 (E): HA 4.181 4.181 4.184 -0.003 RESID 35 (E): C 179.288 179.288 178.627 0.661 RESID 35 (E): CA 59.391 59.391 58.390 1.001 RESID 35 (E): CB 29.344 29.344 29.306 0.038 RESID 35 (E): H 8.042 8.042 7.687 0.355 RESID 36 (L): N 121.053 121.053 120.517 0.536 RESID 36 (L): HA 4.237 4.237 4.150 0.087 RESID 36 (L): C 177.982 177.982 179.267 -1.285 RESID 36 (L): CA 57.737 57.737 57.273 0.464 RESID 36 (L): CB 41.941 41.941 40.784 1.157 RESID 36 (L): H 8.434 8.434 7.362 1.072 RESID 37 (L): N 120.035 120.035 121.041 -1.006 RESID 37 (L): HA 3.616 3.616 3.865 -0.249 RESID 37 (L): C 178.070 178.070 178.208 -0.138 RESID 37 (L): CA 59.549 59.549 58.840 0.709 RESID 37 (L): CB 42.148 42.148 41.660 0.488 RESID 37 (L): H 7.883 7.883 8.517 -0.634 RESID 38 (K): N 116.604 116.604 118.770 -2.166 RESID 38 (K): HA 3.796 3.796 3.866 -0.070 RESID 38 (K): C 178.246 178.246 178.909 -0.663 RESID 38 (K): CA 59.515 59.515 59.604 -0.089 RESID 38 (K): CB 32.595 32.595 32.210 0.385 RESID 38 (K): H 7.102 7.102 7.461 -0.359 RESID 39 (K): N 118.823 118.823 119.180 -0.357 RESID 39 (K): HA 4.155 4.155 4.071 0.084 RESID 39 (K): C 179.464 179.464 179.178 0.286 RESID 39 (K): CA 59.126 59.126 58.883 0.243 RESID 39 (K): CB 32.694 32.694 32.102 0.592 RESID 39 (K): H 7.752 7.752 7.512 0.240 RESID 40 (V): N 119.336 119.336 119.575 -0.239 RESID 40 (V): HA 3.353 3.353 3.488 -0.135 RESID 40 (V): C 178.612 178.612 177.606 1.006 RESID 40 (V): CA 66.336 66.336 66.321 0.015 RESID 40 (V): CB 31.152 31.152 31.509 -0.357 RESID 40 (V): H 8.925 8.925 8.132 0.793 RESID 41 (A): N 120.709 120.709 122.194 -1.485 RESID 41 (A): HA 3.895 3.895 3.885 0.010 RESID 41 (A): C 179.163 179.163 179.440 -0.277 RESID 41 (A): CA 55.025 55.025 55.642 -0.617 RESID 41 (A): CB 18.695 18.695 18.230 0.465 RESID 41 (A): H 8.001 8.001 7.827 0.174 RESID 42 (E): N 117.330 117.330 117.357 -0.027 RESID 42 (E): HA 3.936 3.936 4.012 -0.076 RESID 42 (E): C 179.452 179.452 178.913 0.539 RESID 42 (E): CA 59.611 59.611 59.091 0.520 RESID 42 (E): CB 29.739 29.739 29.377 0.362 RESID 42 (E): H 8.197 8.197 7.801 0.396 RESID 43 (K): N 119.586 119.586 118.719 0.867 RESID 43 (K): HA 4.198 4.198 4.483 -0.285 RESID 43 (K): C 179.595 179.595 178.935 0.660 RESID 43 (K): CA 58.769 58.769 57.475 1.294 RESID 43 (K): CB 32.071 32.071 31.770 0.300 RESID 43 (K): H 8.119 8.119 8.058 0.061 RESID 44 (A): N 121.948 121.948 121.452 0.496 RESID 44 (A): HA 4.266 4.266 4.251 0.015 RESID 44 (A): C 178.937 178.937 179.347 -0.410 RESID 44 (A): CA 54.990 54.990 54.877 0.113 RESID 44 (A): CB 17.801 17.801 18.149 -0.348 RESID 44 (A): H 8.396 8.396 8.023 0.373 RESID 45 (A): N 118.814 118.814 121.131 -2.317 RESID 45 (A): HA 3.957 3.957 3.878 0.079 RESID 45 (A): C 178.887 178.887 179.148 -0.261 RESID 45 (A): CA 55.568 55.568 54.938 0.631 RESID 45 (A): CB 18.027 18.027 18.182 -0.155 RESID 45 (A): H 8.519 8.519 7.570 0.949 RESID 46 (D): N 116.930 116.930 118.545 -1.615 RESID 46 (D): HA 4.399 4.399 4.314 0.085 RESID 46 (D): C 178.020 178.020 178.772 -0.752 RESID 46 (D): CA 57.640 57.640 57.425 0.215 RESID 46 (D): CB 41.836 41.836 40.256 1.580 RESID 46 (D): H 7.852 7.852 8.114 -0.262 RESID 47 (K): N 119.467 119.467 118.623 0.844 RESID 47 (K): HA 4.093 4.093 4.157 -0.064 RESID 47 (K): C 178.924 178.924 178.917 0.007 RESID 47 (K): CA 59.672 59.672 58.685 0.987 RESID 47 (K): CB 32.511 32.511 32.147 0.364 RESID 47 (K): H 7.692 7.692 7.515 0.177 RESID 48 (I): N 119.929 119.929 119.081 0.848 RESID 48 (I): HA 3.740 3.740 4.040 -0.300 RESID 48 (I): C 179.025 179.025 177.894 1.131 RESID 48 (I): CA 64.978 64.978 62.826 2.152 RESID 48 (I): CB 38.292 38.292 37.079 1.213 RESID 48 (I): H 8.585 8.585 7.471 1.114 RESID 49 (K): N 119.534 119.534 119.480 0.054 RESID 49 (K): HA 4.017 4.017 4.025 -0.008 RESID 49 (K): C 179.025 179.025 178.206 0.819 RESID 49 (K): CA 59.647 59.647 58.732 0.915 RESID 49 (K): CB 32.601 32.601 32.705 -0.104 RESID 49 (K): H 8.353 8.353 7.835 0.518 RESID 50 (K): N 117.423 117.423 115.751 1.672 RESID 50 (K): HA 4.216 4.216 4.239 -0.023 RESID 50 (K): C 178.510 178.510 176.953 1.557 RESID 50 (K): CA 58.497 58.497 57.338 1.159 RESID 50 (K): CB 33.322 33.322 33.389 -0.067 RESID 50 (K): H 7.996 7.996 7.616 0.380 RESID 51 (Q): N 115.137 115.137 118.956 -3.819 RESID 51 (Q): HA 4.481 4.481 4.391 0.090 RESID 51 (Q): C 177.292 177.292 174.217 3.075 RESID 51 (Q): CA 56.007 56.007 55.907 0.100 RESID 51 (Q): CB 29.940 29.940 30.885 -0.945 RESID 51 (Q): H 8.384 8.384 7.423 0.961 RESID 52 (G): N 109.119 109.119 112.849 -3.730 RESID 52 (G): C 174.391 174.391 174.653 -0.262 RESID 52 (G): CA 46.560 46.560 45.676 0.884 RESID 52 (G): H 8.218 8.218 8.429 -0.211 RESID 53 (C): N 116.935 116.935 122.866 -5.931 RESID 53 (C): HA 4.485 4.485 4.428 0.057 RESID 53 (C): C 173.989 173.989 175.158 -1.169 RESID 53 (C): CA 58.148 58.148 59.190 -1.042 RESID 53 (C): CB 28.714 28.714 29.638 -0.924 RESID 53 (C): H 7.623 7.623 7.813 -0.190 RESID 54 (K): N 120.659 120.659 120.819 -0.160 RESID 54 (K): HA 4.500 4.500 4.632 -0.132 RESID 54 (K): C 174.793 174.793 175.973 -1.180 RESID 54 (K): CA 56.326 56.326 56.210 0.116 RESID 54 (K): CB 33.710 33.710 33.243 0.467 RESID 54 (K): H 8.765 8.765 8.562 0.203 RESID 55 (R): N 117.927 117.927 119.730 -1.803 RESID 55 (R): HA 5.443 5.443 4.659 0.784 RESID 55 (R): C 174.517 174.517 173.624 0.893 RESID 55 (R): CA 54.589 54.589 55.428 -0.839 RESID 55 (R): CB 33.616 33.616 32.659 0.957 RESID 55 (R): H 7.603 7.603 7.892 -0.289 RESID 56 (V): N 122.079 122.079 126.814 -4.735 RESID 56 (V): HA 4.825 4.825 4.418 0.407 RESID 56 (V): C 173.311 173.311 174.743 -1.432 RESID 56 (V): CA 60.285 60.285 60.538 -0.253 RESID 56 (V): CB 34.930 34.930 34.156 0.774 RESID 56 (V): H 8.853 8.853 8.699 0.154 RESID 57 (K): N 125.849 125.849 127.157 -1.308 RESID 57 (K): HA 5.604 5.604 4.677 0.927 RESID 57 (K): C 174.881 174.881 174.967 -0.086 RESID 57 (K): CA 54.738 54.738 55.237 -0.499 RESID 57 (K): CB 35.935 35.935 34.286 1.649 RESID 57 (K): H 8.819 8.819 8.952 -0.133 RESID 58 (I): N 125.213 125.213 126.372 -1.159 RESID 58 (I): HA 5.167 5.167 4.415 0.752 RESID 58 (I): C 174.981 174.981 174.884 0.097 RESID 58 (I): CA 60.596 60.596 61.038 -0.443 RESID 58 (I): CB 40.859 40.859 38.484 2.375 RESID 58 (I): H 9.204 9.204 8.564 0.640 RESID 59 (R): N 124.047 124.047 127.023 -2.976 RESID 59 (R): HA 6.101 6.101 5.068 1.033 RESID 59 (R): C 175.144 175.144 174.861 0.283 RESID 59 (R): CA 54.091 54.091 54.585 -0.494 RESID 59 (R): CB 36.035 36.035 33.541 2.494 RESID 59 (R): H 9.467 9.467 8.739 0.728 RESID 60 (F): N 113.223 113.223 123.325 -10.102 RESID 60 (F): HA 5.204 5.204 4.845 0.359 RESID 60 (F): C 173.110 173.110 172.995 0.115 RESID 60 (F): CA 56.931 56.931 57.095 -0.164 RESID 60 (F): CB 42.380 42.380 43.747 -1.367 RESID 60 (F): H 8.451 8.451 8.604 -0.153 RESID 61 (E): N 121.333 121.333 125.955 -4.622 RESID 61 (E): HA 4.644 4.644 4.327 0.317 RESID 61 (E): C 177.147 177.147 175.013 2.134 RESID 61 (E): CA 55.965 55.965 56.463 -0.498 RESID 61 (E): CB 30.698 30.698 30.397 0.301 RESID 61 (E): H 9.572 9.572 7.559 2.013 RESID 62 (K): N 121.311 121.311 129.726 -8.415 RESID 62 (K): HA 4.343 4.343 4.533 -0.190 RESID 62 (K): C 177.398 177.398 174.369 3.029 RESID 62 (K): CA 58.185 58.185 54.979 3.206 RESID 62 (K): CB 32.937 32.937 32.874 0.062 RESID 62 (K): H 8.160 8.160 8.179 -0.019 RESID 63 (K): N 120.742 120.742 124.045 -3.303 RESID 63 (K): HA 4.118 4.118 4.367 -0.249 RESID 63 (K): C 177.015 177.015 176.749 0.266 RESID 63 (K): CA 58.693 58.693 57.069 1.625 RESID 63 (K): CB 31.677 31.677 33.225 -1.548 RESID 63 (K): H 8.028 8.028 8.322 -0.294 RESID 64 (G): C 174.039 174.039 174.756 -0.717 RESID 64 (G): CA 44.863 44.863 45.040 -0.177 RESID 65 (L): N 119.849 119.849 120.699 -0.850 RESID 65 (L): HA 4.624 4.624 4.351 0.273 RESID 65 (L): C 177.493 177.493 176.987 0.506 RESID 65 (L): CA 54.128 54.128 54.371 -0.243 RESID 65 (L): CB 43.686 43.686 42.575 1.111 RESID 65 (L): H 7.836 7.836 7.407 0.429 RESID 66 (D): N 123.296 123.296 120.749 2.547 RESID 66 (D): HA 4.672 4.672 4.624 0.048 RESID 66 (D): C 175.471 175.471 176.712 -1.241 RESID 66 (D): CA 52.820 52.820 53.804 -0.984 RESID 66 (D): CB 41.017 41.017 42.929 -1.912 RESID 66 (D): H 8.226 8.226 8.059 0.167 RESID 67 (D): N 118.859 118.859 124.177 -5.318 RESID 67 (D): HA 4.243 4.243 4.304 -0.061 RESID 67 (D): C 178.121 178.121 177.782 0.339 RESID 67 (D): CA 58.473 58.473 57.069 1.404 RESID 67 (D): CB 41.067 41.067 41.118 -0.051 RESID 67 (D): H 8.529 8.529 8.746 -0.217 RESID 68 (D): N 119.187 119.187 119.581 -0.394 RESID 68 (D): HA 4.340 4.340 4.391 -0.051 RESID 68 (D): C 177.807 177.807 177.859 -0.052 RESID 68 (D): CA 57.481 57.481 57.303 0.178 RESID 68 (D): CB 41.459 41.459 40.964 0.495 RESID 68 (D): H 8.244 8.244 8.035 0.209 RESID 69 (A): N 122.537 122.537 121.734 0.803 RESID 69 (A): HA 3.628 3.628 4.048 -0.420 RESID 69 (A): C 179.452 179.452 179.756 -0.304 RESID 69 (A): CA 55.016 55.016 54.844 0.171 RESID 69 (A): CB 19.163 19.163 18.337 0.826 RESID 69 (A): H 8.191 8.191 7.731 0.460 RESID 70 (R): N 115.799 115.799 119.072 -3.273 RESID 70 (R): HA 3.723 3.723 3.985 -0.262 RESID 70 (R): C 178.183 178.183 177.901 0.282 RESID 70 (R): CA 60.348 60.348 59.121 1.227 RESID 70 (R): CB 30.612 30.612 29.824 0.788 RESID 70 (R): H 8.419 8.419 8.454 -0.035 RESID 71 (K): N 118.170 118.170 119.362 -1.192 RESID 71 (K): HA 3.837 3.837 3.992 -0.155 RESID 71 (K): C 179.891 179.891 179.135 0.756 RESID 71 (K): CA 59.650 59.650 59.536 0.114 RESID 71 (K): CB 32.419 32.419 32.209 0.210 RESID 71 (K): H 7.781 7.781 7.720 0.061 RESID 72 (K): N 119.730 119.730 118.328 1.402 RESID 72 (K): HA 3.736 3.736 4.125 -0.389 RESID 72 (K): C 178.874 178.874 178.960 -0.086 RESID 72 (K): CA 59.573 59.573 58.483 1.090 RESID 72 (K): CB 32.393 32.393 31.836 0.557 RESID 72 (K): H 7.835 7.835 8.087 -0.252 RESID 73 (A): N 123.068 123.068 122.215 0.853 RESID 73 (A): HA 3.755 3.755 4.143 -0.388 RESID 73 (A): C 178.246 178.246 179.443 -1.197 RESID 73 (A): CA 55.350 55.350 54.939 0.411 RESID 73 (A): CB 17.646 17.646 17.738 -0.092 RESID 73 (A): H 8.343 8.343 7.886 0.457 RESID 74 (K): N 117.936 117.936 118.791 -0.855 RESID 74 (K): HA 3.644 3.644 3.829 -0.185 RESID 74 (K): C 177.694 177.694 178.401 -0.707 RESID 74 (K): CA 60.321 60.321 59.497 0.824 RESID 74 (K): CB 32.675 32.675 32.129 0.546 RESID 74 (K): H 7.934 7.934 7.925 0.009 RESID 75 (K): N 116.863 116.863 119.718 -2.855 RESID 75 (K): HA 3.979 3.979 4.030 -0.051 RESID 75 (K): C 178.884 178.884 178.731 0.153 RESID 75 (K): CA 59.409 59.409 59.201 0.208 RESID 75 (K): CB 32.497 32.497 31.953 0.544 RESID 75 (K): H 7.371 7.371 7.905 -0.534 RESID 76 (W): N 121.108 121.108 120.726 0.382 RESID 76 (W): HA 4.197 4.197 4.279 -0.082 RESID 76 (W): C 177.618 177.618 177.810 -0.192 RESID 76 (W): CA 61.726 61.726 61.786 -0.060 RESID 76 (W): CB 29.993 29.993 29.340 0.653 RESID 76 (W): H 8.156 8.156 7.990 0.166 RESID 77 (A): N 120.099 120.099 120.695 -0.596 RESID 77 (A): HA 4.099 4.099 4.116 -0.017 RESID 77 (A): C 179.125 179.125 179.837 -0.712 RESID 77 (A): CA 55.648 55.648 55.105 0.543 RESID 77 (A): CB 18.319 18.319 18.810 -0.491 RESID 77 (A): H 8.883 8.883 8.127 0.756 RESID 78 (L): N 116.584 116.584 118.630 -2.046 RESID 78 (L): HA 4.131 4.131 4.024 0.107 RESID 78 (L): C 179.828 179.828 179.158 0.670 RESID 78 (L): CA 57.843 57.843 57.597 0.246 RESID 78 (L): CB 41.698 41.698 41.907 -0.208 RESID 78 (L): H 8.238 8.238 8.274 -0.036 RESID 79 (E): N 121.435 121.435 119.501 1.934 RESID 79 (E): HA 4.103 4.103 3.958 0.145 RESID 79 (E): C 180.004 180.004 179.301 0.703 RESID 79 (E): CA 59.370 59.370 59.387 -0.017 RESID 79 (E): CB 29.122 29.122 29.654 -0.532 RESID 79 (E): H 8.296 8.296 7.793 0.503 RESID 80 (V): N 122.863 122.863 118.969 3.894 RESID 80 (V): HA 3.355 3.355 3.528 -0.173 RESID 80 (V): C 177.044 177.044 176.569 0.475 RESID 80 (V): CA 66.469 66.469 65.047 1.421 RESID 80 (V): CB 30.698 30.698 31.114 -0.416 RESID 80 (V): H 8.603 8.603 8.238 0.365 RESID 81 (A): N 122.490 122.490 122.276 0.214 RESID 81 (A): HA 3.733 3.733 3.921 -0.188 RESID 81 (A): C 178.529 178.529 179.322 -0.793 RESID 81 (A): CA 55.645 55.645 55.254 0.391 RESID 81 (A): CB 18.415 18.415 18.342 0.073 RESID 81 (A): H 7.684 7.684 7.526 0.158 RESID 82 (N): N 114.569 114.569 115.087 -0.518 RESID 82 (N): HA 4.378 4.378 4.439 -0.061 RESID 82 (N): C 177.505 177.505 177.509 -0.004 RESID 82 (N): CA 56.203 56.203 55.227 0.975 RESID 82 (N): CB 38.834 38.834 38.445 0.389 RESID 82 (N): H 7.752 7.752 7.968 -0.216 RESID 83 (K): N 121.384 121.384 121.977 -0.593 RESID 83 (K): HA 4.094 4.094 4.030 0.064 RESID 83 (K): C 179.037 179.037 178.366 0.671 RESID 83 (K): CA 59.075 59.075 58.475 0.600 RESID 83 (K): CB 32.148 32.148 31.794 0.354 RESID 83 (K): H 8.343 8.343 7.583 0.760 RESID 84 (I): N 120.298 120.298 119.176 1.122 RESID 84 (I): HA 3.485 3.485 3.664 -0.179 RESID 84 (I): C 177.063 177.063 177.546 -0.483 RESID 84 (I): CA 66.188 66.188 65.106 1.082 RESID 84 (I): CB 38.388 38.388 37.761 0.627 RESID 84 (I): H 8.496 8.496 8.138 0.358 RESID 85 (A): HA 3.816 3.816 3.920 -0.104 RESID 85 (A): C 179.891 179.891 179.209 0.682 RESID 85 (A): CA 55.791 55.791 55.330 0.462 RESID 85 (A): CB 18.048 18.048 18.096 -0.048 RESID 85 (A): H 7.768 7.768 7.857 -0.089 RESID 86 (N): N 116.155 116.155 115.911 0.244 RESID 86 (N): HA 4.535 4.535 4.477 0.058 RESID 86 (N): C 178.423 178.423 177.200 1.223 RESID 86 (N): CA 56.106 56.106 55.861 0.245 RESID 86 (N): CB 38.784 38.784 38.617 0.167 RESID 86 (N): H 8.355 8.355 7.834 0.521 RESID 87 (E): N 120.806 120.806 119.810 0.996 RESID 87 (E): HA 4.176 4.176 4.080 0.096 RESID 87 (E): C 178.381 178.381 178.418 -0.037 RESID 87 (E): CA 58.909 58.909 58.508 0.401 RESID 87 (E): CB 29.652 29.652 29.472 0.180 RESID 87 (E): H 8.431 8.431 7.985 0.446 RESID 88 (L): N 115.825 115.825 116.020 -0.195 RESID 88 (L): HA 4.356 4.356 4.506 -0.150 RESID 88 (L): C 177.442 177.442 177.346 0.096 RESID 88 (L): CA 54.577 54.577 54.396 0.181 RESID 88 (L): CB 43.500 43.500 41.823 1.677 RESID 88 (L): H 7.547 7.547 7.763 -0.216 RESID 89 (G): N 109.579 109.579 106.914 2.665 RESID 89 (G): C 174.321 174.321 173.962 0.359 RESID 89 (G): CA 46.508 46.508 45.376 1.132 RESID 89 (G): H 7.934 7.934 7.394 0.540 RESID 90 (A): N 120.990 120.990 121.347 -0.357 RESID 90 (A): HA 4.649 4.649 4.663 -0.014 RESID 90 (A): C 177.053 177.053 176.189 0.864 RESID 90 (A): CA 51.074 51.074 50.843 0.231 RESID 90 (A): CB 21.819 21.819 21.323 0.496 RESID 90 (A): H 8.017 8.017 7.964 0.053 RESID 91 (K): N 120.615 120.615 119.305 1.310 RESID 91 (K): HA 4.416 4.416 4.357 0.059 RESID 91 (K): C 175.765 175.765 176.330 -0.565 RESID 91 (K): CA 56.179 56.179 55.867 0.312 RESID 91 (K): CB 32.742 32.742 33.054 -0.312 RESID 91 (K): H 8.366 8.366 8.468 -0.102 RESID 92 (Q): N 119.273 119.273 118.081 1.192 RESID 92 (Q): HA 5.161 5.161 4.304 0.857 RESID 92 (Q): C 175.136 175.136 176.090 -0.954 RESID 92 (Q): CA 54.110 54.110 55.760 -1.650 RESID 92 (Q): CB 30.681 30.681 29.492 1.189 RESID 92 (Q): H 8.495 8.495 8.390 0.105 RESID 93 (S): N 117.003 117.003 113.818 3.185 RESID 93 (S): HA 4.781 4.781 4.919 -0.138 RESID 93 (S): C 173.735 173.735 174.125 -0.390 RESID 93 (S): CA 57.819 57.819 57.109 0.710 RESID 93 (S): CB 64.648 64.648 64.878 -0.230 RESID 93 (S): H 8.441 8.441 8.245 0.196 RESID 94 (T): HA 4.781 4.781 4.475 0.306 RESID 94 (T): CA 61.111 61.111 61.513 -0.402 RESID 94 (T): CB 71.032 71.032 69.484 1.548 RESID 95 (T): N 119.923 119.923 123.016 -3.093 RESID 95 (T): HA 5.098 5.098 4.520 0.578 RESID 95 (T): CA 60.438 60.438 60.585 -0.147 RESID 95 (T): CB 70.780 70.780 70.418 0.362 RESID 95 (T): H 8.762 8.762 8.537 0.225 RESID 96 (T): HA 4.367 4.367 4.582 -0.215 RESID 96 (T): CA 61.740 61.740 61.507 0.234 RESID 96 (T): CB 70.992 70.992 70.692 0.300 RESID 97 (T): N 120.315 120.315 120.513 -0.198 RESID 97 (T): HA 5.363 5.363 4.844 0.519 RESID 97 (T): CA 61.379 61.379 62.441 -1.062 RESID 97 (T): CB 71.216 71.216 69.389 1.827 RESID 97 (T): H 8.999 8.999 8.476 0.523 RESID 98 (D): HA 5.192 5.192 4.825 0.367 RESID 98 (D): C 175.672 175.672 175.729 -0.057 RESID 98 (D): CA 52.593 52.593 52.556 0.037 RESID 98 (D): CB 41.735 41.735 44.610 -2.875 RESID 99 (G): N 111.919 111.919 108.834 3.085 RESID 99 (G): C 174.049 174.049 174.264 -0.215 RESID 99 (G): CA 45.026 45.026 45.555 -0.529 RESID 99 (G): H 7.817 7.817 8.696 -0.879 RESID 100 (D): HA 4.554 4.554 4.884 -0.330 RESID 100 (D): C 177.518 177.518 175.751 1.767 RESID 100 (D): CA 57.488 57.488 55.433 2.055 RESID 100 (D): CB 41.637 41.637 44.275 -2.638 RESID 101 (T): N 112.835 112.835 117.197 -4.362 RESID 101 (T): HA 4.613 4.613 4.882 -0.269 RESID 101 (T): C 173.003 173.003 173.062 -0.059 RESID 101 (T): CA 60.857 60.857 61.907 -1.050 RESID 101 (T): CB 70.589 70.589 70.274 0.315 RESID 101 (T): H 7.819 7.819 8.237 -0.418 RESID 102 (F): N 126.633 126.633 128.899 -2.266 RESID 102 (F): HA 4.891 4.891 4.677 0.214 RESID 102 (F): C 173.286 173.286 173.671 -0.385 RESID 102 (F): CA 57.173 57.173 57.856 -0.683 RESID 102 (F): CB 40.719 40.719 40.120 0.599 RESID 102 (F): H 8.581 8.581 8.928 -0.347 RESID 103 (E): N 125.528 125.528 129.535 -4.007 RESID 103 (E): HA 5.237 5.237 5.325 -0.088 RESID 103 (E): C 173.851 173.851 174.732 -0.881 RESID 103 (E): CA 54.060 54.060 54.028 0.033 RESID 103 (E): CB 34.318 34.318 33.544 0.775 RESID 103 (E): H 7.986 7.986 8.136 -0.150 RESID 104 (V): N 124.582 124.582 127.538 -2.956 RESID 104 (V): HA 4.644 4.644 4.472 0.172 RESID 104 (V): C 173.763 173.763 174.953 -1.190 RESID 104 (V): CA 59.963 59.963 61.038 -1.075 RESID 104 (V): CB 34.370 34.370 32.848 1.522 RESID 104 (V): H 9.245 9.245 8.799 0.446 RESID 105 (E): N 127.755 127.755 129.124 -1.369 RESID 105 (E): HA 5.252 5.252 4.961 0.291 RESID 105 (E): C 174.572 174.572 175.471 -0.899 RESID 105 (E): CA 54.359 54.359 55.023 -0.664 RESID 105 (E): CB 32.818 32.818 31.425 1.393 RESID 105 (E): H 9.040 9.040 8.744 0.296 RESID 106 (V): N 127.452 127.452 125.810 1.642 RESID 106 (V): HA 4.768 4.768 4.218 0.550 RESID 106 (V): C 174.692 174.692 174.992 -0.300 RESID 106 (V): CA 60.423 60.423 62.052 -1.629 RESID 106 (V): CB 34.142 34.142 31.870 2.272 RESID 106 (V): H 9.315 9.315 8.794 0.521 RESID 107 (I): N 127.006 127.006 129.198 -2.192 RESID 107 (I): HA 4.617 4.617 4.546 0.071 RESID 107 (I): C 176.187 176.187 175.497 0.690 RESID 107 (I): CA 60.406 60.406 59.095 1.311 RESID 107 (I): CB 38.521 38.521 36.341 2.180 RESID 107 (I): H 8.814 8.814 7.914 0.900 RESID 108 (L): N 128.313 128.313 129.318 -1.005 RESID 108 (L): HA 4.757 4.757 4.555 0.202 RESID 108 (L): C 176.058 176.058 176.285 -0.227 RESID 108 (L): CA 54.124 54.124 53.917 0.207 RESID 108 (L): CB 43.074 43.074 41.521 1.553 RESID 108 (L): H 8.652 8.652 8.098 0.554 RESID 109 (E): HA 4.532 4.532 4.484 0.048 RESID 109 (E): C 175.408 175.408 175.336 0.072 RESID 109 (E): CA 55.361 55.361 55.630 -0.269 RESID 109 (E): CB 30.647 30.647 29.541 1.105 RESID 110 (L): N 125.467 125.467 125.784 -0.317 RESID 110 (L): HA 4.401 4.401 4.568 -0.167 RESID 110 (L): C 176.854 176.854 177.291 -0.437 RESID 110 (L): CA 54.969 54.969 54.150 0.820 RESID 110 (L): CB 42.515 42.515 42.080 0.435 RESID 110 (L): H 8.402 8.402 7.916 0.486 RESID 111 (E): N 121.575 121.575 125.453 -3.878 RESID 111 (E): HA 4.261 4.261 4.387 -0.126 RESID 111 (E): CA 56.521 56.521 55.394 1.127 RESID 111 (E): CB 30.291 30.291 28.002 2.289 RESID 111 (E): H 8.607 8.607 9.151 -0.544 N HA C CA CB H RESID 4 (K): ----- 0.339 1.425 -0.525 0.405 ----- RESID 5 (E): 0.544 -0.074 1.123 -0.260 -0.729 0.177 RESID 6 (L): 0.456 0.018 -0.198 0.985 0.030 0.115 RESID 7 (R): -3.853 0.811 1.175 -0.528 1.608 -0.396 RESID 8 (V): -2.131 -0.195 -0.228 0.242 -1.569 0.540 RESID 9 (E): -1.813 0.164 0.174 0.565 0.228 0.296 RESID 10 (I): 0.897 0.458 -0.304 -1.333 1.500 0.477 RESID 11 (K): -3.144 0.154 0.533 1.258 -1.184 0.123 RESID 12 (I): -4.067 0.948 0.373 0.307 2.511 0.647 RESID 13 (D): 0.551 0.415 0.948 -1.675 2.944 1.091 RESID 14 (C): -0.696 0.354 -0.871 -0.850 -1.099 1.120 RESID 15 (G): -1.075 ----- 0.254 0.284 ----- 0.492 RESID 16 (N): ----- 0.231 -1.413 -1.012 -0.323 ----- RESID 17 (D): -3.680 0.237 0.317 -1.612 0.203 -0.203 RESID 18 (D): 0.717 -0.030 1.332 0.356 -0.601 0.127 RESID 19 (K): 0.775 0.366 1.367 -0.984 0.330 -0.262 RESID 20 (E): 0.122 0.111 0.645 0.600 -0.163 0.144 RESID 21 (T): -1.825 -0.068 0.158 0.368 0.524 -0.028 RESID 22 (T): -2.443 0.109 -0.223 0.024 -0.823 -0.206 RESID 23 (Y): -0.415 -0.032 -1.285 -0.085 1.159 0.495 RESID 24 (D): -3.789 -0.510 -2.562 0.067 1.276 -0.364 RESID 25 (L): 3.858 -0.302 -2.284 -2.876 -0.391 0.234 RESID 26 (Y): 9.116 0.027 1.116 -2.100 2.229 0.625 RESID 27 (F): -2.786 0.421 -0.662 2.463 -0.352 -0.277 RESID 28 (S): -8.095 -0.225 0.642 2.056 1.066 -0.274 RESID 29 (K): 4.996 0.751 -1.252 -2.477 -0.393 0.262 RESID 30 (A): ----- 0.114 ----- 0.369 0.009 ----- RESID 31 (E): -0.375 0.127 0.976 0.497 -0.471 0.248 RESID 32 (E): 3.309 -0.049 0.690 1.198 -0.294 0.155 RESID 33 (A): -0.445 0.543 1.251 0.709 0.201 0.277 RESID 34 (K): 1.836 0.060 0.490 0.305 0.428 -0.155 RESID 35 (E): 0.467 -0.003 0.661 1.001 0.038 0.355 RESID 36 (L): 0.536 0.087 -1.285 0.464 1.157 1.072 RESID 37 (L): -1.006 -0.249 -0.138 0.709 0.488 -0.634 RESID 38 (K): -2.166 -0.070 -0.663 -0.089 0.385 -0.359 RESID 39 (K): -0.357 0.084 0.286 0.243 0.592 0.240 RESID 40 (V): -0.239 -0.135 1.006 0.015 -0.357 0.793 RESID 41 (A): -1.485 0.010 -0.277 -0.617 0.465 0.174 RESID 42 (E): -0.027 -0.076 0.539 0.520 0.362 0.396 RESID 43 (K): 0.867 -0.285 0.660 1.294 0.300 0.061 RESID 44 (A): 0.496 0.015 -0.410 0.113 -0.348 0.373 RESID 45 (A): -2.317 0.079 -0.261 0.631 -0.155 0.949 RESID 46 (D): -1.615 0.085 -0.752 0.215 1.580 -0.262 RESID 47 (K): 0.844 -0.064 0.007 0.987 0.364 0.177 RESID 48 (I): 0.848 -0.300 1.131 2.152 1.213 1.114 RESID 49 (K): 0.054 -0.008 0.819 0.915 -0.104 0.518 RESID 50 (K): 1.672 -0.023 1.557 1.159 -0.067 0.380 RESID 51 (Q): -3.819 0.090 3.075 0.100 -0.945 0.961 RESID 52 (G): -3.730 ----- -0.262 0.884 ----- -0.211 RESID 53 (C): -5.931 0.057 -1.169 -1.042 -0.924 -0.190 RESID 54 (K): -0.160 -0.132 -1.180 0.116 0.467 0.203 RESID 55 (R): -1.803 0.784 0.893 -0.839 0.957 -0.289 RESID 56 (V): -4.735 0.407 -1.432 -0.253 0.774 0.154 RESID 57 (K): -1.308 0.927 -0.086 -0.499 1.649 -0.133 RESID 58 (I): -1.159 0.752 0.097 -0.443 2.375 0.640 RESID 59 (R): -2.976 1.033 0.283 -0.494 2.494 0.728 RESID 60 (F): -10.102 0.359 0.115 -0.164 -1.367 -0.153 RESID 61 (E): -4.622 0.317 2.134 -0.498 0.301 2.013 RESID 62 (K): -8.415 -0.190 3.029 3.206 0.062 -0.019 RESID 63 (K): -3.303 -0.249 0.266 1.625 -1.548 -0.294 RESID 64 (G): ----- ----- -0.717 -0.177 ----- ----- RESID 65 (L): -0.850 0.273 0.506 -0.243 1.111 0.429 RESID 66 (D): 2.547 0.048 -1.241 -0.984 -1.912 0.167 RESID 67 (D): -5.318 -0.061 0.339 1.404 -0.051 -0.217 RESID 68 (D): -0.394 -0.051 -0.052 0.178 0.495 0.209 RESID 69 (A): 0.803 -0.420 -0.304 0.171 0.826 0.460 RESID 70 (R): -3.273 -0.262 0.282 1.227 0.788 -0.035 RESID 71 (K): -1.192 -0.155 0.756 0.114 0.210 0.061 RESID 72 (K): 1.402 -0.389 -0.086 1.090 0.557 -0.252 RESID 73 (A): 0.853 -0.388 -1.197 0.411 -0.092 0.457 RESID 74 (K): -0.855 -0.185 -0.707 0.824 0.546 0.009 RESID 75 (K): -2.855 -0.051 0.153 0.208 0.544 -0.534 RESID 76 (W): 0.382 -0.082 -0.192 -0.060 0.653 0.166 RESID 77 (A): -0.596 -0.017 -0.712 0.543 -0.491 0.756 RESID 78 (L): -2.046 0.107 0.670 0.246 -0.208 -0.036 RESID 79 (E): 1.934 0.145 0.703 -0.017 -0.532 0.503 RESID 80 (V): 3.894 -0.173 0.475 1.421 -0.416 0.365 RESID 81 (A): 0.214 -0.188 -0.793 0.391 0.073 0.158 RESID 82 (N): -0.518 -0.061 -0.004 0.975 0.389 -0.216 RESID 83 (K): -0.593 0.064 0.671 0.600 0.354 0.760 RESID 84 (I): 1.122 -0.179 -0.483 1.082 0.627 0.358 RESID 85 (A): ----- -0.104 0.682 0.462 -0.048 -0.089 RESID 86 (N): 0.244 0.058 1.223 0.245 0.167 0.521 RESID 87 (E): 0.996 0.096 -0.037 0.401 0.180 0.446 RESID 88 (L): -0.195 -0.150 0.096 0.181 1.677 -0.216 RESID 89 (G): 2.665 ----- 0.359 1.132 ----- 0.540 RESID 90 (A): -0.357 -0.014 0.864 0.231 0.496 0.053 RESID 91 (K): 1.310 0.059 -0.565 0.312 -0.312 -0.102 RESID 92 (Q): 1.192 0.857 -0.954 -1.650 1.189 0.105 RESID 93 (S): 3.185 -0.138 -0.390 0.710 -0.230 0.196 RESID 94 (T): ----- 0.306 ----- -0.402 1.548 ----- RESID 95 (T): -3.093 0.578 ----- -0.147 0.362 0.225 RESID 96 (T): ----- -0.215 ----- 0.234 0.300 ----- RESID 97 (T): -0.198 0.519 ----- -1.062 1.827 0.523 RESID 98 (D): ----- 0.367 -0.057 0.037 -2.875 ----- RESID 99 (G): 3.085 ----- -0.215 -0.529 ----- -0.879 RESID 100 (D): ----- -0.330 1.767 2.055 -2.638 ----- RESID 101 (T): -4.362 -0.269 -0.059 -1.050 0.315 -0.418 RESID 102 (F): -2.266 0.214 -0.385 -0.683 0.599 -0.347 RESID 103 (E): -4.007 -0.088 -0.881 0.033 0.775 -0.150 RESID 104 (V): -2.956 0.172 -1.190 -1.075 1.522 0.446 RESID 105 (E): -1.369 0.291 -0.899 -0.664 1.393 0.296 RESID 106 (V): 1.642 0.550 -0.300 -1.629 2.272 0.521 RESID 107 (I): -2.192 0.071 0.690 1.311 2.180 0.900 RESID 108 (L): -1.005 0.202 -0.227 0.207 1.553 0.554 RESID 109 (E): ----- 0.048 0.072 -0.269 1.105 ----- RESID 110 (L): -0.317 -0.167 -0.437 0.820 0.435 0.486 RESID 111 (E): -3.878 -0.126 ----- 1.127 2.289 -0.544 DATA CS_STAT_INFO N RMS: 2.911 ppm Count: 98 Average Difference: 0.879 +/- 2.790 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 104 Average Difference: -0.085 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.949 ppm Count: 102 Average Difference: -0.094 +/- 0.949 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 109 Average Difference: -0.159 +/- 0.982 ppm DATA CS_STAT_INFO CB RMS: 1.106 ppm Count: 104 Average Difference: -0.355 +/- 1.053 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 99 Average Difference: -0.211 +/- 0.452 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.120 4.120 4.715 -0.595 RESID 2 (A): CA 52.161 52.161 52.268 -0.107 RESID 2 (A): CB 19.392 19.392 19.476 -0.084 RESID 4 (K): HA 4.378 4.378 4.116 0.262 RESID 4 (K): C 176.563 176.563 176.864 -0.301 RESID 4 (K): CA 56.384 56.384 56.056 0.328 RESID 4 (K): CB 33.156 33.156 33.656 -0.500 RESID 5 (E): N 122.511 122.511 122.724 -0.213 RESID 5 (E): HA 4.377 4.377 3.936 0.441 RESID 5 (E): C 176.099 176.099 175.544 0.555 RESID 5 (E): CA 56.384 56.384 56.223 0.161 RESID 5 (E): CB 29.803 29.803 28.614 1.189 RESID 5 (E): H 8.601 8.601 8.588 0.013 RESID 6 (L): N 124.063 124.063 126.880 -2.817 RESID 6 (L): HA 4.399 4.399 4.290 0.109 RESID 6 (L): C 175.082 175.082 176.571 -1.489 RESID 6 (L): CA 54.725 54.725 54.367 0.358 RESID 6 (L): CB 42.213 42.213 41.333 0.880 RESID 6 (L): H 8.409 8.409 8.054 0.355 RESID 7 (R): N 122.244 122.244 126.321 -4.077 RESID 7 (R): HA 4.445 4.445 4.597 -0.152 RESID 7 (R): C 174.768 174.768 174.990 -0.222 RESID 7 (R): CA 54.690 54.690 55.771 -1.081 RESID 7 (R): CB 32.090 32.090 29.962 2.127 RESID 7 (R): H 8.016 8.016 8.075 -0.059 RESID 8 (V): N 123.767 123.767 119.323 4.444 RESID 8 (V): HA 4.292 4.292 4.482 -0.190 RESID 8 (V): C 173.562 173.562 174.879 -1.317 RESID 8 (V): CA 60.842 60.842 59.490 1.352 RESID 8 (V): CB 34.184 34.184 35.419 -1.234 RESID 8 (V): H 8.659 8.659 8.047 0.612 RESID 9 (E): N 127.779 127.779 124.121 3.658 RESID 9 (E): HA 4.890 4.890 4.663 0.227 RESID 9 (E): C 175.446 175.446 175.485 -0.039 RESID 9 (E): CA 55.483 55.483 54.709 0.774 RESID 9 (E): CB 30.750 30.750 29.602 1.148 RESID 9 (E): H 8.513 8.513 8.212 0.301 RESID 10 (I): N 127.770 127.770 126.074 1.696 RESID 10 (I): HA 4.900 4.900 4.405 0.495 RESID 10 (I): C 174.981 174.981 175.828 -0.847 RESID 10 (I): CA 58.424 58.424 59.243 -0.819 RESID 10 (I): CB 38.645 38.645 37.273 1.372 RESID 10 (I): H 9.199 9.199 8.388 0.811 RESID 11 (K): N 125.866 125.866 128.750 -2.884 RESID 11 (K): HA 5.438 5.438 5.432 0.006 RESID 11 (K): C 175.835 175.835 175.670 0.165 RESID 11 (K): CA 54.817 54.817 53.972 0.845 RESID 11 (K): CB 35.060 35.060 34.132 0.928 RESID 11 (K): H 9.257 9.257 8.606 0.651 RESID 12 (I): N 121.799 121.799 124.909 -3.110 RESID 12 (I): HA 5.299 5.299 4.330 0.969 RESID 12 (I): C 175.132 175.132 175.160 -0.028 RESID 12 (I): CA 59.134 59.134 58.594 0.540 RESID 12 (I): CB 39.666 39.666 37.581 2.086 RESID 12 (I): H 9.075 9.075 8.061 1.014 RESID 13 (D): N 129.263 129.263 127.279 1.984 RESID 13 (D): HA 5.209 5.209 4.742 0.467 RESID 13 (D): C 175.898 175.898 175.522 0.376 RESID 13 (D): CA 52.731 52.731 54.191 -1.460 RESID 13 (D): CB 43.750 43.750 43.664 0.086 RESID 13 (D): H 9.415 9.415 8.190 1.225 RESID 14 (C): N 122.767 122.767 121.231 1.536 RESID 14 (C): HA 4.932 4.932 4.653 0.279 RESID 14 (C): C 174.228 174.228 173.612 0.616 RESID 14 (C): CA 58.269 58.269 58.447 -0.177 RESID 14 (C): CB 28.447 28.447 30.170 -1.723 RESID 14 (C): H 9.274 9.274 8.551 0.723 RESID 15 (G): N 110.606 110.606 107.441 3.165 RESID 15 (G): C 173.986 173.986 173.471 0.515 RESID 15 (G): CA 45.892 45.892 45.084 0.807 RESID 15 (G): H 8.919 8.919 7.523 1.396 RESID 16 (N): HA 4.796 4.796 4.632 0.164 RESID 16 (N): C 175.157 175.157 175.618 -0.461 RESID 16 (N): CA 53.181 53.181 54.592 -1.411 RESID 16 (N): CB 38.955 38.955 38.586 0.369 RESID 17 (D): N 118.767 118.767 119.580 -0.813 RESID 17 (D): HA 4.589 4.589 4.710 -0.121 RESID 17 (D): C 175.493 175.493 176.168 -0.675 RESID 17 (D): CA 54.533 54.533 54.117 0.416 RESID 17 (D): CB 40.992 40.992 41.195 -0.203 RESID 17 (D): H 8.409 8.409 8.468 -0.059 RESID 18 (D): N 119.912 119.912 119.836 0.076 RESID 18 (D): HA 4.606 4.606 4.737 -0.131 RESID 18 (D): C 175.870 175.870 175.575 0.295 RESID 18 (D): CA 54.242 54.242 54.989 -0.747 RESID 18 (D): CB 41.116 41.116 42.190 -1.074 RESID 18 (D): H 8.291 8.291 7.813 0.478 RESID 19 (K): N 120.828 120.828 119.283 1.545 RESID 19 (K): HA 4.439 4.439 4.641 -0.202 RESID 19 (K): C 176.121 176.121 176.544 -0.423 RESID 19 (K): CA 55.646 55.646 55.165 0.481 RESID 19 (K): CB 33.015 33.015 33.648 -0.633 RESID 19 (K): H 8.140 8.140 8.464 -0.324 RESID 20 (E): N 123.292 123.292 120.619 2.673 RESID 20 (E): HA 4.540 4.540 4.238 0.302 RESID 20 (E): C 176.413 176.413 176.082 0.331 RESID 20 (E): CA 56.518 56.518 57.322 -0.804 RESID 20 (E): CB 30.543 30.543 29.340 1.203 RESID 20 (E): H 8.645 8.645 8.517 0.128 RESID 21 (T): N 119.747 119.747 122.439 -2.692 RESID 21 (T): HA 4.517 4.517 4.525 -0.008 RESID 21 (T): C 173.148 173.148 173.203 -0.055 RESID 21 (T): CA 61.989 61.989 61.214 0.775 RESID 21 (T): CB 70.485 70.485 69.728 0.756 RESID 21 (T): H 8.589 8.589 8.333 0.256 RESID 22 (T): N 119.539 119.539 117.892 1.647 RESID 22 (T): HA 5.342 5.342 5.398 -0.056 RESID 22 (T): C 173.148 173.148 173.522 -0.374 RESID 22 (T): CA 60.977 60.977 59.776 1.201 RESID 22 (T): CB 70.490 70.490 70.754 -0.264 RESID 22 (T): H 8.191 8.191 8.367 -0.176 RESID 23 (Y): N 123.279 123.279 122.657 0.622 RESID 23 (Y): HA 4.654 4.654 4.597 0.057 RESID 23 (Y): C 173.400 173.400 174.829 -1.429 RESID 23 (Y): CA 56.982 56.982 56.842 0.140 RESID 23 (Y): CB 42.318 42.318 40.363 1.955 RESID 23 (Y): H 9.268 9.268 8.600 0.668 RESID 24 (D): N 121.837 121.837 123.767 -1.930 RESID 24 (D): HA 4.844 4.844 5.137 -0.293 RESID 24 (D): C 173.400 173.400 174.825 -1.425 RESID 24 (D): CA 53.469 53.469 52.620 0.850 RESID 24 (D): CB 41.941 41.941 40.559 1.382 RESID 24 (D): H 8.484 8.484 8.603 -0.119 RESID 25 (L): N 126.268 126.268 118.154 8.114 RESID 25 (L): HA 4.100 4.100 4.272 -0.172 RESID 25 (L): C 174.677 174.677 175.247 -0.570 RESID 25 (L): CA 52.733 52.733 53.204 -0.471 RESID 25 (L): CB 42.626 42.626 43.689 -1.063 RESID 25 (L): H 8.619 8.619 7.582 1.037 RESID 26 (Y): N 123.695 123.695 120.366 3.329 RESID 26 (Y): HA 4.635 4.635 4.614 0.021 RESID 26 (Y): C 176.833 176.833 175.675 1.158 RESID 26 (Y): CA 56.282 56.282 57.710 -1.428 RESID 26 (Y): CB 38.143 38.143 39.200 -1.058 RESID 26 (Y): H 8.465 8.465 7.675 0.790 RESID 27 (F): N 119.951 119.951 120.093 -0.142 RESID 27 (F): HA 4.786 4.786 4.636 0.150 RESID 27 (F): C 176.205 176.205 175.561 0.644 RESID 27 (F): CA 60.136 60.136 57.238 2.898 RESID 27 (F): CB 38.455 38.455 42.756 -4.301 RESID 27 (F): H 7.991 7.991 8.197 -0.206 RESID 28 (S): N 114.987 114.987 115.117 -0.130 RESID 28 (S): HA 4.455 4.455 4.574 -0.119 RESID 28 (S): C 174.517 174.517 173.755 0.762 RESID 28 (S): CA 59.489 59.489 58.641 0.848 RESID 28 (S): CB 62.828 62.828 64.437 -1.609 RESID 28 (S): H 8.508 8.508 8.551 -0.043 RESID 29 (K): N 123.721 123.721 120.085 3.636 RESID 29 (K): HA 4.653 4.653 4.809 -0.156 RESID 29 (K): C 175.954 175.954 177.250 -1.296 RESID 29 (K): CA 54.695 54.695 53.913 0.782 RESID 29 (K): CB 31.548 31.548 34.867 -3.319 RESID 29 (K): H 7.723 7.723 7.888 -0.165 RESID 30 (A): HA 4.072 4.072 4.053 0.019 RESID 30 (A): CA 55.547 55.547 55.948 -0.401 RESID 30 (A): CB 18.771 18.771 18.187 0.584 RESID 31 (E): N 117.703 117.703 118.285 -0.582 RESID 31 (E): HA 4.178 4.178 4.105 0.073 RESID 31 (E): C 179.251 179.251 178.964 0.287 RESID 31 (E): CA 59.596 59.596 59.399 0.197 RESID 31 (E): CB 28.599 28.599 29.193 -0.594 RESID 31 (E): H 9.034 9.034 8.991 0.043 RESID 32 (E): N 121.084 121.084 120.164 0.920 RESID 32 (E): HA 4.185 4.185 4.123 0.062 RESID 32 (E): C 179.251 179.251 178.600 0.651 RESID 32 (E): CA 59.217 59.217 59.064 0.153 RESID 32 (E): CB 29.331 29.331 29.299 0.032 RESID 32 (E): H 8.046 8.046 8.519 -0.473 RESID 33 (A): N 122.906 122.906 123.030 -0.124 RESID 33 (A): HA 4.090 4.090 4.161 -0.071 RESID 33 (A): C 180.244 180.244 179.794 0.450 RESID 33 (A): CA 55.519 55.519 55.450 0.069 RESID 33 (A): CB 17.968 17.968 18.532 -0.564 RESID 33 (A): H 8.383 8.383 8.022 0.361 RESID 34 (K): N 119.560 119.560 117.915 1.645 RESID 34 (K): HA 4.190 4.190 4.189 0.001 RESID 34 (K): C 179.198 179.198 179.225 -0.027 RESID 34 (K): CA 59.481 59.481 59.591 -0.110 RESID 34 (K): CB 32.452 32.452 32.397 0.055 RESID 34 (K): H 7.885 7.885 8.320 -0.435 RESID 35 (E): N 121.053 121.053 120.838 0.215 RESID 35 (E): HA 4.181 4.181 4.206 -0.025 RESID 35 (E): C 179.288 179.288 178.970 0.318 RESID 35 (E): CA 59.391 59.391 58.874 0.517 RESID 35 (E): CB 29.344 29.344 29.344 -0.000 RESID 35 (E): H 8.042 8.042 7.657 0.385 RESID 36 (L): N 121.053 121.053 120.566 0.487 RESID 36 (L): HA 4.237 4.237 4.228 0.009 RESID 36 (L): C 177.982 177.982 179.352 -1.370 RESID 36 (L): CA 57.737 57.737 57.487 0.250 RESID 36 (L): CB 41.941 41.941 41.127 0.814 RESID 36 (L): H 8.434 8.434 8.116 0.318 RESID 37 (L): N 120.035 120.035 121.515 -1.480 RESID 37 (L): HA 3.616 3.616 3.942 -0.326 RESID 37 (L): C 178.070 178.070 178.284 -0.214 RESID 37 (L): CA 59.549 59.549 58.908 0.641 RESID 37 (L): CB 42.148 42.148 41.768 0.380 RESID 37 (L): H 7.883 7.883 8.714 -0.831 RESID 38 (K): N 116.604 116.604 118.542 -1.938 RESID 38 (K): HA 3.796 3.796 3.886 -0.090 RESID 38 (K): C 178.246 178.246 178.808 -0.562 RESID 38 (K): CA 59.515 59.515 59.670 -0.155 RESID 38 (K): CB 32.595 32.595 32.131 0.464 RESID 38 (K): H 7.102 7.102 7.753 -0.651 RESID 39 (K): N 118.823 118.823 119.140 -0.317 RESID 39 (K): HA 4.155 4.155 4.152 0.003 RESID 39 (K): C 179.464 179.464 178.889 0.575 RESID 39 (K): CA 59.126 59.126 59.386 -0.260 RESID 39 (K): CB 32.694 32.694 32.564 0.130 RESID 39 (K): H 7.752 7.752 7.393 0.359 RESID 40 (V): N 119.336 119.336 119.691 -0.355 RESID 40 (V): HA 3.353 3.353 3.567 -0.214 RESID 40 (V): C 178.612 178.612 177.784 0.828 RESID 40 (V): CA 66.336 66.336 65.839 0.497 RESID 40 (V): CB 31.152 31.152 31.602 -0.450 RESID 40 (V): H 8.925 8.925 8.119 0.806 RESID 41 (A): N 120.709 120.709 122.553 -1.844 RESID 41 (A): HA 3.895 3.895 3.967 -0.072 RESID 41 (A): C 179.163 179.163 179.260 -0.097 RESID 41 (A): CA 55.025 55.025 55.233 -0.208 RESID 41 (A): CB 18.695 18.695 18.435 0.260 RESID 41 (A): H 8.001 8.001 8.126 -0.125 RESID 42 (E): N 117.330 117.330 117.303 0.027 RESID 42 (E): HA 3.936 3.936 4.043 -0.107 RESID 42 (E): C 179.452 179.452 178.961 0.491 RESID 42 (E): CA 59.611 59.611 59.066 0.545 RESID 42 (E): CB 29.739 29.739 29.285 0.454 RESID 42 (E): H 8.197 8.197 7.733 0.464 RESID 43 (K): N 119.586 119.586 119.740 -0.154 RESID 43 (K): HA 4.198 4.198 4.415 -0.217 RESID 43 (K): C 179.595 179.595 178.924 0.671 RESID 43 (K): CA 58.769 58.769 58.540 0.229 RESID 43 (K): CB 32.071 32.071 32.303 -0.232 RESID 43 (K): H 8.119 8.119 7.997 0.122 RESID 44 (A): N 121.948 121.948 120.756 1.192 RESID 44 (A): HA 4.266 4.266 4.169 0.097 RESID 44 (A): C 178.937 178.937 179.080 -0.143 RESID 44 (A): CA 54.990 54.990 54.524 0.466 RESID 44 (A): CB 17.801 17.801 18.418 -0.617 RESID 44 (A): H 8.396 8.396 7.778 0.618 RESID 45 (A): N 118.814 118.814 121.278 -2.464 RESID 45 (A): HA 3.957 3.957 3.941 0.016 RESID 45 (A): C 178.887 178.887 179.123 -0.236 RESID 45 (A): CA 55.568 55.568 54.769 0.799 RESID 45 (A): CB 18.027 18.027 18.184 -0.157 RESID 45 (A): H 8.519 8.519 7.585 0.934 RESID 46 (D): N 116.930 116.930 119.557 -2.627 RESID 46 (D): HA 4.399 4.399 4.355 0.044 RESID 46 (D): C 178.020 178.020 178.619 -0.599 RESID 46 (D): CA 57.640 57.640 57.648 -0.008 RESID 46 (D): CB 41.836 41.836 40.295 1.541 RESID 46 (D): H 7.852 7.852 8.180 -0.328 RESID 47 (K): N 119.467 119.467 118.048 1.419 RESID 47 (K): HA 4.093 4.093 4.166 -0.073 RESID 47 (K): C 178.924 178.924 178.904 0.020 RESID 47 (K): CA 59.672 59.672 58.507 1.165 RESID 47 (K): CB 32.511 32.511 31.686 0.825 RESID 47 (K): H 7.692 7.692 8.205 -0.513 RESID 48 (I): N 119.929 119.929 118.930 0.999 RESID 48 (I): HA 3.740 3.740 3.905 -0.165 RESID 48 (I): C 179.025 179.025 177.166 1.859 RESID 48 (I): CA 64.978 64.978 64.651 0.327 RESID 48 (I): CB 38.292 38.292 37.828 0.464 RESID 48 (I): H 8.585 8.585 7.549 1.036 RESID 49 (K): N 119.534 119.534 118.722 0.812 RESID 49 (K): HA 4.017 4.017 4.091 -0.074 RESID 49 (K): C 179.025 179.025 178.362 0.663 RESID 49 (K): CA 59.647 59.647 58.682 0.965 RESID 49 (K): CB 32.601 32.601 32.571 0.030 RESID 49 (K): H 8.353 8.353 7.904 0.449 RESID 50 (K): N 117.423 117.423 116.236 1.187 RESID 50 (K): HA 4.216 4.216 4.134 0.082 RESID 50 (K): C 178.510 178.510 177.536 0.974 RESID 50 (K): CA 58.497 58.497 59.026 -0.529 RESID 50 (K): CB 33.322 33.322 33.133 0.189 RESID 50 (K): H 7.996 7.996 7.695 0.301 RESID 51 (Q): N 115.137 115.137 115.058 0.079 RESID 51 (Q): HA 4.481 4.481 4.555 -0.074 RESID 51 (Q): C 177.292 177.292 174.285 3.007 RESID 51 (Q): CA 56.007 56.007 55.980 0.027 RESID 51 (Q): CB 29.940 29.940 32.789 -2.849 RESID 51 (Q): H 8.384 8.384 7.678 0.706 RESID 52 (G): N 109.119 109.119 106.780 2.339 RESID 52 (G): C 174.391 174.391 174.151 0.240 RESID 52 (G): CA 46.560 46.560 45.004 1.556 RESID 52 (G): H 8.218 8.218 7.569 0.649 RESID 53 (C): N 116.935 116.935 123.737 -6.802 RESID 53 (C): HA 4.485 4.485 4.338 0.147 RESID 53 (C): C 173.989 173.989 176.185 -2.196 RESID 53 (C): CA 58.148 58.148 60.702 -2.554 RESID 53 (C): CB 28.714 28.714 28.261 0.453 RESID 53 (C): H 7.623 7.623 8.991 -1.368 RESID 54 (K): N 120.659 120.659 114.406 6.253 RESID 54 (K): HA 4.500 4.500 3.938 0.562 RESID 54 (K): C 174.793 174.793 175.503 -0.710 RESID 54 (K): CA 56.326 56.326 58.988 -2.662 RESID 54 (K): CB 33.710 33.710 30.933 2.777 RESID 54 (K): H 8.765 8.765 7.975 0.790 RESID 55 (R): N 117.927 117.927 119.889 -1.962 RESID 55 (R): HA 5.443 5.443 4.973 0.470 RESID 55 (R): C 174.517 174.517 174.648 -0.131 RESID 55 (R): CA 54.589 54.589 55.128 -0.539 RESID 55 (R): CB 33.616 33.616 33.675 -0.059 RESID 55 (R): H 7.603 7.603 7.938 -0.335 RESID 56 (V): N 122.079 122.079 124.119 -2.040 RESID 56 (V): HA 4.825 4.825 4.293 0.532 RESID 56 (V): C 173.311 173.311 174.717 -1.406 RESID 56 (V): CA 60.285 60.285 60.775 -0.490 RESID 56 (V): CB 34.930 34.930 33.185 1.745 RESID 56 (V): H 8.853 8.853 8.912 -0.059 RESID 57 (K): N 125.849 125.849 128.587 -2.738 RESID 57 (K): HA 5.604 5.604 4.848 0.756 RESID 57 (K): C 174.881 174.881 175.050 -0.169 RESID 57 (K): CA 54.738 54.738 53.760 0.978 RESID 57 (K): CB 35.935 35.935 33.200 2.735 RESID 57 (K): H 8.819 8.819 8.663 0.156 RESID 58 (I): N 125.213 125.213 126.764 -1.551 RESID 58 (I): HA 5.167 5.167 4.412 0.755 RESID 58 (I): C 174.981 174.981 174.554 0.427 RESID 58 (I): CA 60.596 60.596 59.369 1.227 RESID 58 (I): CB 40.859 40.859 37.704 3.155 RESID 58 (I): H 9.204 9.204 7.994 1.210 RESID 59 (R): N 124.047 124.047 126.453 -2.406 RESID 59 (R): HA 6.101 6.101 5.049 1.052 RESID 59 (R): C 175.144 175.144 174.806 0.338 RESID 59 (R): CA 54.091 54.091 54.840 -0.749 RESID 59 (R): CB 36.035 36.035 33.501 2.534 RESID 59 (R): H 9.467 9.467 8.700 0.767 RESID 60 (F): N 113.223 113.223 123.780 -10.557 RESID 60 (F): HA 5.204 5.204 4.999 0.205 RESID 60 (F): C 173.110 173.110 173.466 -0.356 RESID 60 (F): CA 56.931 56.931 56.762 0.169 RESID 60 (F): CB 42.380 42.380 43.740 -1.360 RESID 60 (F): H 8.451 8.451 8.948 -0.497 RESID 61 (E): N 121.333 121.333 127.221 -5.888 RESID 61 (E): HA 4.644 4.644 4.461 0.183 RESID 61 (E): C 177.147 177.147 174.661 2.486 RESID 61 (E): CA 55.965 55.965 54.435 1.530 RESID 61 (E): CB 30.698 30.698 32.415 -1.717 RESID 61 (E): H 9.572 9.572 8.228 1.344 RESID 62 (K): N 121.311 121.311 125.470 -4.159 RESID 62 (K): HA 4.343 4.343 4.584 -0.241 RESID 62 (K): C 177.398 177.398 175.635 1.763 RESID 62 (K): CA 58.185 58.185 55.442 2.743 RESID 62 (K): CB 32.937 32.937 33.655 -0.718 RESID 62 (K): H 8.160 8.160 8.184 -0.024 RESID 63 (K): N 120.742 120.742 122.362 -1.620 RESID 63 (K): HA 4.118 4.118 4.521 -0.403 RESID 63 (K): C 177.015 177.015 175.955 1.060 RESID 63 (K): CA 58.693 58.693 56.180 2.513 RESID 63 (K): CB 31.677 31.677 34.151 -2.474 RESID 63 (K): H 8.028 8.028 8.443 -0.415 RESID 64 (G): C 174.039 174.039 172.663 1.376 RESID 64 (G): CA 44.863 44.863 44.919 -0.056 RESID 65 (L): N 119.849 119.849 117.652 2.197 RESID 65 (L): HA 4.624 4.624 4.894 -0.270 RESID 65 (L): C 177.493 177.493 175.395 2.098 RESID 65 (L): CA 54.128 54.128 52.638 1.490 RESID 65 (L): CB 43.686 43.686 44.009 -0.323 RESID 65 (L): H 7.836 7.836 7.409 0.427 RESID 66 (D): N 123.296 123.296 116.157 7.139 RESID 66 (D): HA 4.672 4.672 4.738 -0.066 RESID 66 (D): C 175.471 175.471 176.488 -1.017 RESID 66 (D): CA 52.820 52.820 52.408 0.412 RESID 66 (D): CB 41.017 41.017 43.168 -2.151 RESID 66 (D): H 8.226 8.226 8.263 -0.037 RESID 67 (D): N 118.859 118.859 118.912 -0.053 RESID 67 (D): HA 4.243 4.243 4.304 -0.061 RESID 67 (D): C 178.121 178.121 177.702 0.419 RESID 67 (D): CA 58.473 58.473 57.961 0.512 RESID 67 (D): CB 41.067 41.067 40.882 0.185 RESID 67 (D): H 8.529 8.529 8.669 -0.140 RESID 68 (D): N 119.187 119.187 119.552 -0.365 RESID 68 (D): HA 4.340 4.340 4.391 -0.051 RESID 68 (D): C 177.807 177.807 177.612 0.195 RESID 68 (D): CA 57.481 57.481 57.135 0.346 RESID 68 (D): CB 41.459 41.459 41.010 0.449 RESID 68 (D): H 8.244 8.244 7.885 0.359 RESID 69 (A): N 122.537 122.537 121.871 0.666 RESID 69 (A): HA 3.628 3.628 3.953 -0.325 RESID 69 (A): C 179.452 179.452 179.678 -0.226 RESID 69 (A): CA 55.016 55.016 55.033 -0.017 RESID 69 (A): CB 19.163 19.163 18.502 0.661 RESID 69 (A): H 8.191 8.191 7.759 0.432 RESID 70 (R): N 115.799 115.799 118.209 -2.410 RESID 70 (R): HA 3.723 3.723 3.941 -0.218 RESID 70 (R): C 178.183 178.183 178.131 0.052 RESID 70 (R): CA 60.348 60.348 58.930 1.418 RESID 70 (R): CB 30.612 30.612 29.823 0.789 RESID 70 (R): H 8.419 8.419 8.175 0.244 RESID 71 (K): N 118.170 118.170 119.687 -1.517 RESID 71 (K): HA 3.837 3.837 3.982 -0.145 RESID 71 (K): C 179.891 179.891 179.131 0.760 RESID 71 (K): CA 59.650 59.650 59.069 0.581 RESID 71 (K): CB 32.419 32.419 32.042 0.377 RESID 71 (K): H 7.781 7.781 7.770 0.011 RESID 72 (K): N 119.730 119.730 118.238 1.492 RESID 72 (K): HA 3.736 3.736 4.137 -0.401 RESID 72 (K): C 178.874 178.874 179.063 -0.189 RESID 72 (K): CA 59.573 59.573 57.987 1.586 RESID 72 (K): CB 32.393 32.393 31.791 0.602 RESID 72 (K): H 7.835 7.835 8.165 -0.330 RESID 73 (A): N 123.068 123.068 122.722 0.346 RESID 73 (A): HA 3.755 3.755 3.775 -0.020 RESID 73 (A): C 178.246 178.246 179.012 -0.766 RESID 73 (A): CA 55.350 55.350 54.853 0.497 RESID 73 (A): CB 17.646 17.646 17.478 0.168 RESID 73 (A): H 8.343 8.343 7.905 0.438 RESID 74 (K): N 117.936 117.936 118.821 -0.885 RESID 74 (K): HA 3.644 3.644 3.328 0.316 RESID 74 (K): C 177.694 177.694 178.694 -1.000 RESID 74 (K): CA 60.321 60.321 58.852 1.469 RESID 74 (K): CB 32.675 32.675 32.011 0.664 RESID 74 (K): H 7.934 7.934 7.453 0.481 RESID 75 (K): N 116.863 116.863 119.146 -2.283 RESID 75 (K): HA 3.979 3.979 4.147 -0.168 RESID 75 (K): C 178.884 178.884 178.497 0.387 RESID 75 (K): CA 59.409 59.409 58.348 1.061 RESID 75 (K): CB 32.497 32.497 31.732 0.765 RESID 75 (K): H 7.371 7.371 7.683 -0.312 RESID 76 (W): N 121.108 121.108 121.387 -0.279 RESID 76 (W): HA 4.197 4.197 4.213 -0.016 RESID 76 (W): C 177.618 177.618 177.520 0.098 RESID 76 (W): CA 61.726 61.726 61.706 0.020 RESID 76 (W): CB 29.993 29.993 29.247 0.747 RESID 76 (W): H 8.156 8.156 7.749 0.407 RESID 77 (A): N 120.099 120.099 120.507 -0.408 RESID 77 (A): HA 4.099 4.099 3.755 0.344 RESID 77 (A): C 179.125 179.125 179.917 -0.792 RESID 77 (A): CA 55.648 55.648 54.908 0.740 RESID 77 (A): CB 18.319 18.319 18.099 0.220 RESID 77 (A): H 8.883 8.883 7.904 0.979 RESID 78 (L): N 116.584 116.584 119.396 -2.812 RESID 78 (L): HA 4.131 4.131 3.956 0.175 RESID 78 (L): C 179.828 179.828 179.248 0.580 RESID 78 (L): CA 57.843 57.843 57.537 0.306 RESID 78 (L): CB 41.698 41.698 41.715 -0.017 RESID 78 (L): H 8.238 8.238 7.534 0.704 RESID 79 (E): N 121.435 121.435 118.873 2.562 RESID 79 (E): HA 4.103 4.103 3.999 0.104 RESID 79 (E): C 180.004 180.004 179.431 0.573 RESID 79 (E): CA 59.370 59.370 59.128 0.242 RESID 79 (E): CB 29.122 29.122 29.168 -0.046 RESID 79 (E): H 8.296 8.296 7.676 0.620 RESID 80 (V): N 122.863 122.863 120.028 2.835 RESID 80 (V): HA 3.355 3.355 3.422 -0.067 RESID 80 (V): C 177.044 177.044 177.579 -0.535 RESID 80 (V): CA 66.469 66.469 66.665 -0.196 RESID 80 (V): CB 30.698 30.698 30.712 -0.014 RESID 80 (V): H 8.603 8.603 8.112 0.491 RESID 81 (A): N 122.490 122.490 121.440 1.050 RESID 81 (A): HA 3.733 3.733 3.843 -0.110 RESID 81 (A): C 178.529 178.529 179.904 -1.375 RESID 81 (A): CA 55.645 55.645 55.297 0.348 RESID 81 (A): CB 18.415 18.415 18.023 0.392 RESID 81 (A): H 7.684 7.684 7.621 0.063 RESID 82 (N): N 114.569 114.569 114.847 -0.278 RESID 82 (N): HA 4.378 4.378 4.457 -0.079 RESID 82 (N): C 177.505 177.505 177.614 -0.109 RESID 82 (N): CA 56.203 56.203 55.894 0.309 RESID 82 (N): CB 38.834 38.834 38.515 0.319 RESID 82 (N): H 7.752 7.752 8.067 -0.315 RESID 83 (K): N 121.384 121.384 121.082 0.302 RESID 83 (K): HA 4.094 4.094 4.081 0.013 RESID 83 (K): C 179.037 179.037 178.609 0.428 RESID 83 (K): CA 59.075 59.075 58.918 0.157 RESID 83 (K): CB 32.148 32.148 32.280 -0.132 RESID 83 (K): H 8.343 8.343 7.799 0.544 RESID 84 (I): N 120.298 120.298 118.552 1.746 RESID 84 (I): HA 3.485 3.485 3.784 -0.299 RESID 84 (I): C 177.063 177.063 178.182 -1.119 RESID 84 (I): CA 66.188 66.188 65.118 1.069 RESID 84 (I): CB 38.388 38.388 37.617 0.771 RESID 84 (I): H 8.496 8.496 8.137 0.359 RESID 85 (A): HA 3.816 3.816 3.987 -0.171 RESID 85 (A): C 179.891 179.891 179.167 0.724 RESID 85 (A): CA 55.791 55.791 55.009 0.782 RESID 85 (A): CB 18.048 18.048 18.099 -0.051 RESID 85 (A): H 7.768 7.768 7.838 -0.070 RESID 86 (N): N 116.155 116.155 115.403 0.752 RESID 86 (N): HA 4.535 4.535 4.505 0.030 RESID 86 (N): C 178.423 178.423 177.372 1.051 RESID 86 (N): CA 56.106 56.106 55.536 0.570 RESID 86 (N): CB 38.784 38.784 38.691 0.093 RESID 86 (N): H 8.355 8.355 7.817 0.538 RESID 87 (E): N 120.806 120.806 118.850 1.956 RESID 87 (E): HA 4.176 4.176 4.155 0.021 RESID 87 (E): C 178.381 178.381 177.802 0.579 RESID 87 (E): CA 58.909 58.909 58.423 0.486 RESID 87 (E): CB 29.652 29.652 29.688 -0.036 RESID 87 (E): H 8.431 8.431 8.075 0.356 RESID 88 (L): N 115.825 115.825 116.792 -0.967 RESID 88 (L): HA 4.356 4.356 4.538 -0.182 RESID 88 (L): C 177.442 177.442 177.417 0.025 RESID 88 (L): CA 54.577 54.577 54.795 -0.219 RESID 88 (L): CB 43.500 43.500 42.369 1.131 RESID 88 (L): H 7.547 7.547 7.524 0.023 RESID 89 (G): N 109.579 109.579 108.606 0.973 RESID 89 (G): C 174.321 174.321 173.212 1.109 RESID 89 (G): CA 46.508 46.508 45.458 1.050 RESID 89 (G): H 7.934 7.934 7.913 0.021 RESID 90 (A): N 120.990 120.990 125.608 -4.618 RESID 90 (A): HA 4.649 4.649 4.700 -0.051 RESID 90 (A): C 177.053 177.053 175.675 1.378 RESID 90 (A): CA 51.074 51.074 50.981 0.093 RESID 90 (A): CB 21.819 21.819 21.605 0.214 RESID 90 (A): H 8.017 8.017 7.942 0.075 RESID 91 (K): N 120.615 120.615 119.649 0.966 RESID 91 (K): HA 4.416 4.416 4.363 0.053 RESID 91 (K): C 175.765 175.765 176.455 -0.690 RESID 91 (K): CA 56.179 56.179 56.081 0.098 RESID 91 (K): CB 32.742 32.742 33.103 -0.361 RESID 91 (K): H 8.366 8.366 8.494 -0.128 RESID 92 (Q): N 119.273 119.273 118.327 0.946 RESID 92 (Q): HA 5.161 5.161 4.471 0.690 RESID 92 (Q): C 175.136 175.136 175.594 -0.458 RESID 92 (Q): CA 54.110 54.110 55.104 -0.994 RESID 92 (Q): CB 30.681 30.681 30.296 0.385 RESID 92 (Q): H 8.495 8.495 8.391 0.104 RESID 93 (S): N 117.003 117.003 113.922 3.081 RESID 93 (S): HA 4.781 4.781 4.989 -0.208 RESID 93 (S): C 173.735 173.735 173.954 -0.219 RESID 93 (S): CA 57.819 57.819 56.858 0.961 RESID 93 (S): CB 64.648 64.648 65.603 -0.954 RESID 93 (S): H 8.441 8.441 8.358 0.083 RESID 94 (T): HA 4.781 4.781 4.738 0.043 RESID 94 (T): CA 61.111 61.111 60.519 0.592 RESID 94 (T): CB 71.032 71.032 69.836 1.196 RESID 95 (T): N 119.923 119.923 119.871 0.052 RESID 95 (T): HA 5.098 5.098 4.809 0.289 RESID 95 (T): CA 60.438 60.438 60.792 -0.354 RESID 95 (T): CB 70.780 70.780 70.965 -0.185 RESID 95 (T): H 8.762 8.762 8.338 0.424 RESID 96 (T): HA 4.367 4.367 4.513 -0.146 RESID 96 (T): CA 61.740 61.740 62.226 -0.486 RESID 96 (T): CB 70.992 70.992 69.426 1.566 RESID 97 (T): N 120.315 120.315 121.744 -1.429 RESID 97 (T): HA 5.363 5.363 4.965 0.398 RESID 97 (T): CA 61.379 61.379 61.101 0.278 RESID 97 (T): CB 71.216 71.216 69.307 1.909 RESID 97 (T): H 8.999 8.999 8.903 0.096 RESID 98 (D): HA 5.192 5.192 4.887 0.305 RESID 98 (D): C 175.672 175.672 177.195 -1.523 RESID 98 (D): CA 52.593 52.593 54.618 -2.025 RESID 98 (D): CB 41.735 41.735 41.714 0.021 RESID 99 (G): N 111.919 111.919 108.432 3.487 RESID 99 (G): C 174.049 174.049 174.649 -0.600 RESID 99 (G): CA 45.026 45.026 46.399 -1.373 RESID 99 (G): H 7.817 7.817 7.914 -0.097 RESID 100 (D): HA 4.554 4.554 4.559 -0.005 RESID 100 (D): C 177.518 177.518 175.857 1.661 RESID 100 (D): CA 57.488 57.488 56.277 1.211 RESID 100 (D): CB 41.637 41.637 41.338 0.299 RESID 101 (T): N 112.835 112.835 113.094 -0.259 RESID 101 (T): HA 4.613 4.613 4.662 -0.049 RESID 101 (T): C 173.003 173.003 172.950 0.053 RESID 101 (T): CA 60.857 60.857 62.001 -1.144 RESID 101 (T): CB 70.589 70.589 70.560 0.029 RESID 101 (T): H 7.819 7.819 7.537 0.282 RESID 102 (F): N 126.633 126.633 126.453 0.180 RESID 102 (F): HA 4.891 4.891 5.051 -0.160 RESID 102 (F): C 173.286 173.286 173.112 0.174 RESID 102 (F): CA 57.173 57.173 55.727 1.446 RESID 102 (F): CB 40.719 40.719 42.583 -1.864 RESID 102 (F): H 8.581 8.581 8.816 -0.235 RESID 103 (E): N 125.528 125.528 128.101 -2.573 RESID 103 (E): HA 5.237 5.237 4.714 0.523 RESID 103 (E): C 173.851 173.851 174.304 -0.453 RESID 103 (E): CA 54.060 54.060 54.171 -0.111 RESID 103 (E): CB 34.318 34.318 32.717 1.601 RESID 103 (E): H 7.986 7.986 8.666 -0.680 RESID 104 (V): N 124.582 124.582 124.559 0.023 RESID 104 (V): HA 4.644 4.644 4.514 0.130 RESID 104 (V): C 173.763 173.763 173.920 -0.157 RESID 104 (V): CA 59.963 59.963 60.595 -0.632 RESID 104 (V): CB 34.370 34.370 35.688 -1.317 RESID 104 (V): H 9.245 9.245 8.401 0.844 RESID 105 (E): N 127.755 127.755 126.464 1.291 RESID 105 (E): HA 5.252 5.252 4.877 0.375 RESID 105 (E): C 174.572 174.572 174.640 -0.068 RESID 105 (E): CA 54.359 54.359 54.744 -0.385 RESID 105 (E): CB 32.818 32.818 33.546 -0.728 RESID 105 (E): H 9.040 9.040 8.967 0.073 RESID 106 (V): N 127.452 127.452 127.149 0.303 RESID 106 (V): HA 4.768 4.768 4.294 0.474 RESID 106 (V): C 174.692 174.692 174.416 0.276 RESID 106 (V): CA 60.423 60.423 60.831 -0.408 RESID 106 (V): CB 34.142 34.142 32.021 2.121 RESID 106 (V): H 9.315 9.315 9.006 0.309 RESID 107 (I): N 127.006 127.006 129.341 -2.335 RESID 107 (I): HA 4.617 4.617 4.446 0.171 RESID 107 (I): C 176.187 176.187 175.386 0.801 RESID 107 (I): CA 60.406 60.406 59.474 0.932 RESID 107 (I): CB 38.521 38.521 35.995 2.526 RESID 107 (I): H 8.814 8.814 7.955 0.859 RESID 108 (L): N 128.313 128.313 129.417 -1.104 RESID 108 (L): HA 4.757 4.757 4.585 0.172 RESID 108 (L): C 176.058 176.058 175.747 0.311 RESID 108 (L): CA 54.124 54.124 53.824 0.300 RESID 108 (L): CB 43.074 43.074 41.995 1.079 RESID 108 (L): H 8.652 8.652 8.097 0.555 RESID 109 (E): HA 4.532 4.532 4.418 0.114 RESID 109 (E): C 175.408 175.408 176.071 -0.663 RESID 109 (E): CA 55.361 55.361 55.756 -0.395 RESID 109 (E): CB 30.647 30.647 28.927 1.720 RESID 110 (L): N 125.467 125.467 122.451 3.016 RESID 110 (L): HA 4.401 4.401 4.358 0.043 RESID 110 (L): C 176.854 176.854 176.070 0.784 RESID 110 (L): CA 54.969 54.969 53.793 1.176 RESID 110 (L): CB 42.515 42.515 42.316 0.199 RESID 110 (L): H 8.402 8.402 7.746 0.656 RESID 111 (E): N 121.575 121.575 120.350 1.225 RESID 111 (E): HA 4.261 4.261 4.066 0.195 RESID 111 (E): CA 56.521 56.521 56.967 -0.446 RESID 111 (E): CB 30.291 30.291 28.713 1.578 RESID 111 (E): H 8.607 8.607 8.070 0.537 N HA C CA CB H RESID 4 (K): ----- 0.262 -0.301 0.328 -0.500 ----- RESID 5 (E): -0.213 0.441 0.555 0.161 1.189 0.013 RESID 6 (L): -2.817 0.109 -1.489 0.358 0.880 0.355 RESID 7 (R): -4.077 -0.152 -0.222 -1.081 2.127 -0.059 RESID 8 (V): 4.444 -0.190 -1.317 1.352 -1.234 0.612 RESID 9 (E): 3.658 0.227 -0.039 0.774 1.148 0.301 RESID 10 (I): 1.696 0.495 -0.847 -0.819 1.372 0.811 RESID 11 (K): -2.884 0.006 0.165 0.845 0.928 0.651 RESID 12 (I): -3.110 0.969 -0.028 0.540 2.086 1.014 RESID 13 (D): 1.984 0.467 0.376 -1.460 0.086 1.225 RESID 14 (C): 1.536 0.279 0.616 -0.177 -1.723 0.723 RESID 15 (G): 3.165 ----- 0.515 0.807 ----- 1.396 RESID 16 (N): ----- 0.164 -0.461 -1.411 0.369 ----- RESID 17 (D): -0.813 -0.121 -0.675 0.416 -0.203 -0.059 RESID 18 (D): 0.076 -0.131 0.295 -0.747 -1.074 0.478 RESID 19 (K): 1.545 -0.202 -0.423 0.481 -0.633 -0.324 RESID 20 (E): 2.673 0.302 0.331 -0.804 1.203 0.128 RESID 21 (T): -2.692 -0.008 -0.055 0.775 0.756 0.256 RESID 22 (T): 1.647 -0.056 -0.374 1.201 -0.264 -0.176 RESID 23 (Y): 0.622 0.057 -1.429 0.140 1.955 0.668 RESID 24 (D): -1.930 -0.293 -1.425 0.850 1.382 -0.119 RESID 25 (L): 8.114 -0.172 -0.570 -0.471 -1.063 1.037 RESID 26 (Y): 3.329 0.021 1.158 -1.428 -1.058 0.790 RESID 27 (F): -0.142 0.150 0.644 2.898 -4.301 -0.206 RESID 28 (S): -0.130 -0.119 0.762 0.848 -1.609 -0.043 RESID 29 (K): 3.636 -0.156 -1.296 0.782 -3.319 -0.165 RESID 30 (A): ----- 0.019 ----- -0.401 0.584 ----- RESID 31 (E): -0.582 0.073 0.287 0.197 -0.594 0.043 RESID 32 (E): 0.920 0.062 0.651 0.153 0.032 -0.473 RESID 33 (A): -0.124 -0.071 0.450 0.069 -0.564 0.361 RESID 34 (K): 1.645 0.001 -0.027 -0.110 0.055 -0.435 RESID 35 (E): 0.215 -0.025 0.318 0.517 -0.000 0.385 RESID 36 (L): 0.487 0.009 -1.370 0.250 0.814 0.318 RESID 37 (L): -1.480 -0.326 -0.214 0.641 0.380 -0.831 RESID 38 (K): -1.938 -0.090 -0.562 -0.155 0.464 -0.651 RESID 39 (K): -0.317 0.003 0.575 -0.260 0.130 0.359 RESID 40 (V): -0.355 -0.214 0.828 0.497 -0.450 0.806 RESID 41 (A): -1.844 -0.072 -0.097 -0.208 0.260 -0.125 RESID 42 (E): 0.027 -0.107 0.491 0.545 0.454 0.464 RESID 43 (K): -0.154 -0.217 0.671 0.229 -0.232 0.122 RESID 44 (A): 1.192 0.097 -0.143 0.466 -0.617 0.618 RESID 45 (A): -2.464 0.016 -0.236 0.799 -0.157 0.934 RESID 46 (D): -2.627 0.044 -0.599 -0.008 1.541 -0.328 RESID 47 (K): 1.419 -0.073 0.020 1.165 0.825 -0.513 RESID 48 (I): 0.999 -0.165 1.859 0.327 0.464 1.036 RESID 49 (K): 0.812 -0.074 0.663 0.965 0.030 0.449 RESID 50 (K): 1.187 0.082 0.974 -0.529 0.189 0.301 RESID 51 (Q): 0.079 -0.074 3.007 0.027 -2.849 0.706 RESID 52 (G): 2.339 ----- 0.240 1.556 ----- 0.649 RESID 53 (C): -6.802 0.147 -2.196 -2.554 0.453 -1.368 RESID 54 (K): 6.253 0.562 -0.710 -2.662 2.777 0.790 RESID 55 (R): -1.962 0.470 -0.131 -0.539 -0.059 -0.335 RESID 56 (V): -2.040 0.532 -1.406 -0.490 1.745 -0.059 RESID 57 (K): -2.738 0.756 -0.169 0.978 2.735 0.156 RESID 58 (I): -1.551 0.755 0.427 1.227 3.155 1.210 RESID 59 (R): -2.406 1.052 0.338 -0.749 2.534 0.767 RESID 60 (F): -10.557 0.205 -0.356 0.169 -1.360 -0.497 RESID 61 (E): -5.888 0.183 2.486 1.530 -1.717 1.344 RESID 62 (K): -4.159 -0.241 1.763 2.743 -0.718 -0.024 RESID 63 (K): -1.620 -0.403 1.060 2.513 -2.474 -0.415 RESID 64 (G): ----- ----- 1.376 -0.056 ----- ----- RESID 65 (L): 2.197 -0.270 2.098 1.490 -0.323 0.427 RESID 66 (D): 7.139 -0.066 -1.017 0.412 -2.151 -0.037 RESID 67 (D): -0.053 -0.061 0.419 0.512 0.185 -0.140 RESID 68 (D): -0.365 -0.051 0.195 0.346 0.449 0.359 RESID 69 (A): 0.666 -0.325 -0.226 -0.017 0.661 0.432 RESID 70 (R): -2.410 -0.218 0.052 1.418 0.789 0.244 RESID 71 (K): -1.517 -0.145 0.760 0.581 0.377 0.011 RESID 72 (K): 1.492 -0.401 -0.189 1.586 0.602 -0.330 RESID 73 (A): 0.346 -0.020 -0.766 0.497 0.168 0.438 RESID 74 (K): -0.885 0.316 -1.000 1.469 0.664 0.481 RESID 75 (K): -2.283 -0.168 0.387 1.061 0.765 -0.312 RESID 76 (W): -0.279 -0.016 0.098 0.020 0.747 0.407 RESID 77 (A): -0.408 0.344 -0.792 0.740 0.220 0.979 RESID 78 (L): -2.812 0.175 0.580 0.306 -0.017 0.704 RESID 79 (E): 2.562 0.104 0.573 0.242 -0.046 0.620 RESID 80 (V): 2.835 -0.067 -0.535 -0.196 -0.014 0.491 RESID 81 (A): 1.050 -0.110 -1.375 0.348 0.392 0.063 RESID 82 (N): -0.278 -0.079 -0.109 0.309 0.319 -0.315 RESID 83 (K): 0.302 0.013 0.428 0.157 -0.132 0.544 RESID 84 (I): 1.746 -0.299 -1.119 1.069 0.771 0.359 RESID 85 (A): ----- -0.171 0.724 0.782 -0.051 -0.070 RESID 86 (N): 0.752 0.030 1.051 0.570 0.093 0.538 RESID 87 (E): 1.956 0.021 0.579 0.486 -0.036 0.356 RESID 88 (L): -0.967 -0.182 0.025 -0.219 1.131 0.023 RESID 89 (G): 0.973 ----- 1.109 1.050 ----- 0.021 RESID 90 (A): -4.618 -0.051 1.378 0.093 0.214 0.075 RESID 91 (K): 0.966 0.053 -0.690 0.098 -0.361 -0.128 RESID 92 (Q): 0.946 0.690 -0.458 -0.994 0.385 0.104 RESID 93 (S): 3.081 -0.208 -0.219 0.961 -0.954 0.083 RESID 94 (T): ----- 0.043 ----- 0.592 1.196 ----- RESID 95 (T): 0.052 0.289 ----- -0.354 -0.185 0.424 RESID 96 (T): ----- -0.146 ----- -0.486 1.566 ----- RESID 97 (T): -1.429 0.398 ----- 0.278 1.909 0.096 RESID 98 (D): ----- 0.305 -1.523 -2.025 0.021 ----- RESID 99 (G): 3.487 ----- -0.600 -1.373 ----- -0.097 RESID 100 (D): ----- -0.005 1.661 1.211 0.299 ----- RESID 101 (T): -0.259 -0.049 0.053 -1.144 0.029 0.282 RESID 102 (F): 0.180 -0.160 0.174 1.446 -1.864 -0.235 RESID 103 (E): -2.573 0.523 -0.453 -0.111 1.601 -0.680 RESID 104 (V): 0.023 0.130 -0.157 -0.632 -1.317 0.844 RESID 105 (E): 1.291 0.375 -0.068 -0.385 -0.728 0.073 RESID 106 (V): 0.303 0.474 0.276 -0.408 2.121 0.309 RESID 107 (I): -2.335 0.171 0.801 0.932 2.526 0.859 RESID 108 (L): -1.104 0.172 0.311 0.300 1.079 0.555 RESID 109 (E): ----- 0.114 -0.663 -0.395 1.720 ----- RESID 110 (L): 3.016 0.043 0.784 1.176 0.199 0.656 RESID 111 (E): 1.225 0.195 ----- -0.446 1.578 0.537 DATA CS_STAT_INFO N RMS: 2.676 ppm Count: 98 Average Difference: 0.007 +/- 2.690 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 104 Average Difference: -0.061 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.892 ppm Count: 102 Average Difference: -0.071 +/- 0.893 ppm DATA CS_STAT_INFO CA RMS: 0.960 ppm Count: 109 Average Difference: -0.250 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 1.277 ppm Count: 104 Average Difference: -0.220 +/- 1.264 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 99 Average Difference: -0.254 +/- 0.501 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.120 4.120 4.856 -0.736 RESID 2 (A): CA 52.161 52.161 51.611 0.550 RESID 2 (A): CB 19.392 19.392 20.604 -1.212 RESID 4 (K): HA 4.378 4.378 4.334 0.044 RESID 4 (K): C 176.563 176.563 175.838 0.725 RESID 4 (K): CA 56.384 56.384 56.263 0.121 RESID 4 (K): CB 33.156 33.156 32.704 0.452 RESID 5 (E): N 122.511 122.511 120.300 2.211 RESID 5 (E): HA 4.377 4.377 4.368 0.009 RESID 5 (E): C 176.099 176.099 176.188 -0.089 RESID 5 (E): CA 56.384 56.384 55.318 1.066 RESID 5 (E): CB 29.803 29.803 30.064 -0.261 RESID 5 (E): H 8.601 8.601 7.811 0.790 RESID 6 (L): N 124.063 124.063 125.610 -1.547 RESID 6 (L): HA 4.399 4.399 4.363 0.036 RESID 6 (L): C 175.082 175.082 176.557 -1.475 RESID 6 (L): CA 54.725 54.725 54.396 0.329 RESID 6 (L): CB 42.213 42.213 40.661 1.552 RESID 6 (L): H 8.409 8.409 8.405 0.004 RESID 7 (R): N 122.244 122.244 123.244 -1.000 RESID 7 (R): HA 4.445 4.445 3.642 0.803 RESID 7 (R): C 174.768 174.768 174.546 0.222 RESID 7 (R): CA 54.690 54.690 54.711 -0.021 RESID 7 (R): CB 32.090 32.090 30.277 1.813 RESID 7 (R): H 8.016 8.016 7.969 0.047 RESID 8 (V): N 123.767 123.767 118.514 5.253 RESID 8 (V): HA 4.292 4.292 4.699 -0.407 RESID 8 (V): C 173.562 173.562 174.881 -1.319 RESID 8 (V): CA 60.842 60.842 60.626 0.216 RESID 8 (V): CB 34.184 34.184 34.076 0.108 RESID 8 (V): H 8.659 8.659 8.089 0.570 RESID 9 (E): N 127.779 127.779 125.782 1.997 RESID 9 (E): HA 4.890 4.890 4.758 0.132 RESID 9 (E): C 175.446 175.446 175.431 0.015 RESID 9 (E): CA 55.483 55.483 54.689 0.794 RESID 9 (E): CB 30.750 30.750 29.685 1.065 RESID 9 (E): H 8.513 8.513 8.306 0.207 RESID 10 (I): N 127.770 127.770 125.698 2.072 RESID 10 (I): HA 4.900 4.900 4.285 0.615 RESID 10 (I): C 174.981 174.981 175.100 -0.119 RESID 10 (I): CA 58.424 58.424 59.641 -1.217 RESID 10 (I): CB 38.645 38.645 37.240 1.405 RESID 10 (I): H 9.199 9.199 8.001 1.198 RESID 11 (K): N 125.866 125.866 129.702 -3.836 RESID 11 (K): HA 5.438 5.438 4.971 0.467 RESID 11 (K): C 175.835 175.835 174.876 0.959 RESID 11 (K): CA 54.817 54.817 53.889 0.928 RESID 11 (K): CB 35.060 35.060 34.399 0.661 RESID 11 (K): H 9.257 9.257 8.848 0.409 RESID 12 (I): N 121.799 121.799 127.269 -5.470 RESID 12 (I): HA 5.299 5.299 4.282 1.017 RESID 12 (I): C 175.132 175.132 174.572 0.560 RESID 12 (I): CA 59.134 59.134 58.980 0.154 RESID 12 (I): CB 39.666 39.666 38.245 1.421 RESID 12 (I): H 9.075 9.075 8.868 0.207 RESID 13 (D): N 129.263 129.263 129.245 0.018 RESID 13 (D): HA 5.209 5.209 4.766 0.443 RESID 13 (D): C 175.898 175.898 174.585 1.313 RESID 13 (D): CA 52.731 52.731 53.884 -1.153 RESID 13 (D): CB 43.750 43.750 40.890 2.860 RESID 13 (D): H 9.415 9.415 8.225 1.190 RESID 14 (C): N 122.767 122.767 121.202 1.565 RESID 14 (C): HA 4.932 4.932 4.865 0.067 RESID 14 (C): C 174.228 174.228 172.971 1.257 RESID 14 (C): CA 58.269 58.269 57.291 0.978 RESID 14 (C): CB 28.447 28.447 30.910 -2.463 RESID 14 (C): H 9.274 9.274 7.805 1.469 RESID 15 (G): N 110.606 110.606 108.180 2.426 RESID 15 (G): C 173.986 173.986 173.768 0.218 RESID 15 (G): CA 45.892 45.892 45.484 0.408 RESID 15 (G): H 8.919 8.919 8.495 0.424 RESID 16 (N): HA 4.796 4.796 4.924 -0.128 RESID 16 (N): C 175.157 175.157 175.210 -0.053 RESID 16 (N): CA 53.181 53.181 51.344 1.837 RESID 16 (N): CB 38.955 38.955 38.481 0.474 RESID 17 (D): N 118.767 118.767 122.316 -3.549 RESID 17 (D): HA 4.589 4.589 4.175 0.414 RESID 17 (D): C 175.493 175.493 175.674 -0.181 RESID 17 (D): CA 54.533 54.533 56.673 -2.140 RESID 17 (D): CB 40.992 40.992 40.213 0.779 RESID 17 (D): H 8.409 8.409 8.857 -0.448 RESID 18 (D): N 119.912 119.912 121.862 -1.950 RESID 18 (D): HA 4.606 4.606 4.664 -0.058 RESID 18 (D): C 175.870 175.870 175.410 0.460 RESID 18 (D): CA 54.242 54.242 54.173 0.069 RESID 18 (D): CB 41.116 41.116 42.184 -1.068 RESID 18 (D): H 8.291 8.291 8.145 0.146 RESID 19 (K): N 120.828 120.828 123.106 -2.278 RESID 19 (K): HA 4.439 4.439 4.246 0.193 RESID 19 (K): C 176.121 176.121 176.544 -0.423 RESID 19 (K): CA 55.646 55.646 56.449 -0.803 RESID 19 (K): CB 33.015 33.015 34.158 -1.143 RESID 19 (K): H 8.140 8.140 8.421 -0.281 RESID 20 (E): N 123.292 123.292 121.148 2.144 RESID 20 (E): HA 4.540 4.540 4.325 0.215 RESID 20 (E): C 176.413 176.413 176.301 0.112 RESID 20 (E): CA 56.518 56.518 57.039 -0.521 RESID 20 (E): CB 30.543 30.543 29.153 1.390 RESID 20 (E): H 8.645 8.645 8.516 0.129 RESID 21 (T): N 119.747 119.747 118.097 1.650 RESID 21 (T): HA 4.517 4.517 4.727 -0.210 RESID 21 (T): C 173.148 173.148 174.301 -1.153 RESID 21 (T): CA 61.989 61.989 60.509 1.480 RESID 21 (T): CB 70.485 70.485 70.362 0.123 RESID 21 (T): H 8.589 8.589 8.337 0.252 RESID 22 (T): N 119.539 119.539 118.479 1.060 RESID 22 (T): HA 5.342 5.342 5.451 -0.109 RESID 22 (T): C 173.148 173.148 174.220 -1.072 RESID 22 (T): CA 60.977 60.977 60.631 0.346 RESID 22 (T): CB 70.490 70.490 69.984 0.506 RESID 22 (T): H 8.191 8.191 8.568 -0.377 RESID 23 (Y): N 123.279 123.279 123.738 -0.459 RESID 23 (Y): HA 4.654 4.654 4.649 0.005 RESID 23 (Y): C 173.400 173.400 175.479 -2.079 RESID 23 (Y): CA 56.982 56.982 57.246 -0.264 RESID 23 (Y): CB 42.318 42.318 40.611 1.707 RESID 23 (Y): H 9.268 9.268 8.605 0.663 RESID 24 (D): N 121.837 121.837 123.800 -1.963 RESID 24 (D): HA 4.844 4.844 5.272 -0.428 RESID 24 (D): C 173.400 173.400 176.011 -2.611 RESID 24 (D): CA 53.469 53.469 54.302 -0.833 RESID 24 (D): CB 41.941 41.941 40.898 1.043 RESID 24 (D): H 8.484 8.484 8.899 -0.415 RESID 25 (L): N 126.268 126.268 118.919 7.349 RESID 25 (L): HA 4.100 4.100 4.754 -0.654 RESID 25 (L): C 174.677 174.677 176.491 -1.814 RESID 25 (L): CA 52.733 52.733 54.647 -1.914 RESID 25 (L): CB 42.626 42.626 43.741 -1.115 RESID 25 (L): H 8.619 8.619 8.336 0.283 RESID 26 (Y): N 123.695 123.695 115.670 8.025 RESID 26 (Y): HA 4.635 4.635 4.336 0.299 RESID 26 (Y): C 176.833 176.833 174.198 2.635 RESID 26 (Y): CA 56.282 56.282 59.515 -3.233 RESID 26 (Y): CB 38.143 38.143 37.513 0.630 RESID 26 (Y): H 8.465 8.465 7.854 0.611 RESID 27 (F): N 119.951 119.951 117.029 2.922 RESID 27 (F): HA 4.786 4.786 4.602 0.184 RESID 27 (F): C 176.205 176.205 173.964 2.241 RESID 27 (F): CA 60.136 60.136 57.576 2.560 RESID 27 (F): CB 38.455 38.455 42.619 -4.164 RESID 27 (F): H 7.991 7.991 8.354 -0.363 RESID 28 (S): N 114.987 114.987 115.926 -0.939 RESID 28 (S): HA 4.455 4.455 4.203 0.252 RESID 28 (S): C 174.517 174.517 172.521 1.996 RESID 28 (S): CA 59.489 59.489 57.868 1.621 RESID 28 (S): CB 62.828 62.828 63.886 -1.058 RESID 28 (S): H 8.508 8.508 7.655 0.853 RESID 29 (K): N 123.721 123.721 118.715 5.006 RESID 29 (K): HA 4.653 4.653 4.157 0.496 RESID 29 (K): C 175.954 175.954 174.984 0.970 RESID 29 (K): CA 54.695 54.695 55.664 -0.969 RESID 29 (K): CB 31.548 31.548 34.133 -2.585 RESID 29 (K): H 7.723 7.723 6.730 0.993 RESID 30 (A): HA 4.072 4.072 4.242 -0.170 RESID 30 (A): CA 55.547 55.547 54.631 0.916 RESID 30 (A): CB 18.771 18.771 18.509 0.262 RESID 31 (E): N 117.703 117.703 118.549 -0.846 RESID 31 (E): HA 4.178 4.178 4.037 0.141 RESID 31 (E): C 179.251 179.251 178.998 0.253 RESID 31 (E): CA 59.596 59.596 59.708 -0.112 RESID 31 (E): CB 28.599 28.599 29.043 -0.444 RESID 31 (E): H 9.034 9.034 8.727 0.307 RESID 32 (E): N 121.084 121.084 119.225 1.859 RESID 32 (E): HA 4.185 4.185 4.055 0.130 RESID 32 (E): C 179.251 179.251 178.606 0.645 RESID 32 (E): CA 59.217 59.217 58.888 0.329 RESID 32 (E): CB 29.331 29.331 28.521 0.810 RESID 32 (E): H 8.046 8.046 8.066 -0.020 RESID 33 (A): N 122.906 122.906 123.622 -0.716 RESID 33 (A): HA 4.090 4.090 3.581 0.509 RESID 33 (A): C 180.244 180.244 179.377 0.867 RESID 33 (A): CA 55.519 55.519 54.911 0.608 RESID 33 (A): CB 17.968 17.968 17.839 0.129 RESID 33 (A): H 8.383 8.383 7.766 0.617 RESID 34 (K): N 119.560 119.560 118.654 0.906 RESID 34 (K): HA 4.190 4.190 4.238 -0.048 RESID 34 (K): C 179.198 179.198 178.816 0.382 RESID 34 (K): CA 59.481 59.481 59.102 0.379 RESID 34 (K): CB 32.452 32.452 32.326 0.126 RESID 34 (K): H 7.885 7.885 7.855 0.030 RESID 35 (E): N 121.053 121.053 120.487 0.566 RESID 35 (E): HA 4.181 4.181 4.123 0.058 RESID 35 (E): C 179.288 179.288 179.257 0.031 RESID 35 (E): CA 59.391 59.391 59.485 -0.094 RESID 35 (E): CB 29.344 29.344 29.675 -0.331 RESID 35 (E): H 8.042 8.042 7.680 0.362 RESID 36 (L): N 121.053 121.053 120.148 0.905 RESID 36 (L): HA 4.237 4.237 4.242 -0.004 RESID 36 (L): C 177.982 177.982 179.425 -1.443 RESID 36 (L): CA 57.737 57.737 56.997 0.740 RESID 36 (L): CB 41.941 41.941 41.023 0.918 RESID 36 (L): H 8.434 8.434 8.256 0.178 RESID 37 (L): N 120.035 120.035 120.951 -0.916 RESID 37 (L): HA 3.616 3.616 4.036 -0.420 RESID 37 (L): C 178.070 178.070 178.405 -0.335 RESID 37 (L): CA 59.549 59.549 59.117 0.432 RESID 37 (L): CB 42.148 42.148 41.928 0.220 RESID 37 (L): H 7.883 7.883 8.578 -0.695 RESID 38 (K): N 116.604 116.604 118.432 -1.828 RESID 38 (K): HA 3.796 3.796 3.948 -0.152 RESID 38 (K): C 178.246 178.246 178.913 -0.667 RESID 38 (K): CA 59.515 59.515 59.197 0.319 RESID 38 (K): CB 32.595 32.595 31.837 0.758 RESID 38 (K): H 7.102 7.102 7.695 -0.593 RESID 39 (K): N 118.823 118.823 119.176 -0.353 RESID 39 (K): HA 4.155 4.155 4.147 0.008 RESID 39 (K): C 179.464 179.464 179.130 0.334 RESID 39 (K): CA 59.126 59.126 59.366 -0.240 RESID 39 (K): CB 32.694 32.694 32.510 0.184 RESID 39 (K): H 7.752 7.752 7.449 0.303 RESID 40 (V): N 119.336 119.336 119.407 -0.071 RESID 40 (V): HA 3.353 3.353 3.680 -0.327 RESID 40 (V): C 178.612 178.612 177.811 0.801 RESID 40 (V): CA 66.336 66.336 65.520 0.816 RESID 40 (V): CB 31.152 31.152 30.982 0.170 RESID 40 (V): H 8.925 8.925 8.234 0.691 RESID 41 (A): N 120.709 120.709 122.412 -1.703 RESID 41 (A): HA 3.895 3.895 3.992 -0.097 RESID 41 (A): C 179.163 179.163 179.997 -0.834 RESID 41 (A): CA 55.025 55.025 55.139 -0.114 RESID 41 (A): CB 18.695 18.695 18.424 0.271 RESID 41 (A): H 8.001 8.001 8.009 -0.008 RESID 42 (E): N 117.330 117.330 118.624 -1.294 RESID 42 (E): HA 3.936 3.936 4.111 -0.175 RESID 42 (E): C 179.452 179.452 179.186 0.266 RESID 42 (E): CA 59.611 59.611 58.963 0.648 RESID 42 (E): CB 29.739 29.739 29.245 0.494 RESID 42 (E): H 8.197 8.197 7.808 0.389 RESID 43 (K): N 119.586 119.586 118.873 0.713 RESID 43 (K): HA 4.198 4.198 4.610 -0.412 RESID 43 (K): C 179.595 179.595 179.082 0.513 RESID 43 (K): CA 58.769 58.769 57.746 1.023 RESID 43 (K): CB 32.071 32.071 32.270 -0.199 RESID 43 (K): H 8.119 8.119 7.962 0.157 RESID 44 (A): N 121.948 121.948 120.782 1.166 RESID 44 (A): HA 4.266 4.266 4.086 0.180 RESID 44 (A): C 178.937 178.937 178.780 0.157 RESID 44 (A): CA 54.990 54.990 54.778 0.212 RESID 44 (A): CB 17.801 17.801 18.276 -0.475 RESID 44 (A): H 8.396 8.396 8.230 0.166 RESID 45 (A): N 118.814 118.814 120.850 -2.036 RESID 45 (A): HA 3.957 3.957 3.925 0.032 RESID 45 (A): C 178.887 178.887 179.201 -0.314 RESID 45 (A): CA 55.568 55.568 54.728 0.840 RESID 45 (A): CB 18.027 18.027 18.124 -0.097 RESID 45 (A): H 8.519 8.519 7.650 0.869 RESID 46 (D): N 116.930 116.930 119.011 -2.081 RESID 46 (D): HA 4.399 4.399 4.349 0.050 RESID 46 (D): C 178.020 178.020 178.700 -0.680 RESID 46 (D): CA 57.640 57.640 57.741 -0.101 RESID 46 (D): CB 41.836 41.836 40.446 1.390 RESID 46 (D): H 7.852 7.852 8.285 -0.433 RESID 47 (K): N 119.467 119.467 118.575 0.892 RESID 47 (K): HA 4.093 4.093 4.185 -0.092 RESID 47 (K): C 178.924 178.924 178.873 0.051 RESID 47 (K): CA 59.672 59.672 58.458 1.214 RESID 47 (K): CB 32.511 32.511 31.974 0.537 RESID 47 (K): H 7.692 7.692 7.578 0.114 RESID 48 (I): N 119.929 119.929 118.578 1.351 RESID 48 (I): HA 3.740 3.740 3.973 -0.233 RESID 48 (I): C 179.025 179.025 177.805 1.220 RESID 48 (I): CA 64.978 64.978 62.698 2.280 RESID 48 (I): CB 38.292 38.292 36.813 1.479 RESID 48 (I): H 8.585 8.585 7.565 1.020 RESID 49 (K): N 119.534 119.534 119.190 0.344 RESID 49 (K): HA 4.017 4.017 4.084 -0.067 RESID 49 (K): C 179.025 179.025 178.793 0.232 RESID 49 (K): CA 59.647 59.647 57.688 1.959 RESID 49 (K): CB 32.601 32.601 32.269 0.332 RESID 49 (K): H 8.353 8.353 7.949 0.404 RESID 50 (K): N 117.423 117.423 117.965 -0.542 RESID 50 (K): HA 4.216 4.216 4.127 0.089 RESID 50 (K): C 178.510 178.510 177.673 0.837 RESID 50 (K): CA 58.497 58.497 58.322 0.175 RESID 50 (K): CB 33.322 33.322 32.800 0.522 RESID 50 (K): H 7.996 7.996 7.857 0.139 RESID 51 (Q): N 115.137 115.137 115.184 -0.047 RESID 51 (Q): HA 4.481 4.481 4.378 0.103 RESID 51 (Q): C 177.292 177.292 175.382 1.910 RESID 51 (Q): CA 56.007 56.007 55.995 0.012 RESID 51 (Q): CB 29.940 29.940 31.223 -1.283 RESID 51 (Q): H 8.384 8.384 7.603 0.781 RESID 52 (G): N 109.119 109.119 108.397 0.722 RESID 52 (G): C 174.391 174.391 174.781 -0.390 RESID 52 (G): CA 46.560 46.560 44.958 1.602 RESID 52 (G): H 8.218 8.218 7.809 0.409 RESID 53 (C): N 116.935 116.935 121.795 -4.860 RESID 53 (C): HA 4.485 4.485 4.084 0.401 RESID 53 (C): C 173.989 173.989 175.307 -1.318 RESID 53 (C): CA 58.148 58.148 61.132 -2.984 RESID 53 (C): CB 28.714 28.714 28.593 0.121 RESID 53 (C): H 7.623 7.623 7.968 -0.345 RESID 54 (K): N 120.659 120.659 113.461 7.198 RESID 54 (K): HA 4.500 4.500 4.031 0.469 RESID 54 (K): C 174.793 174.793 175.164 -0.371 RESID 54 (K): CA 56.326 56.326 58.005 -1.679 RESID 54 (K): CB 33.710 33.710 31.356 2.354 RESID 54 (K): H 8.765 8.765 8.321 0.444 RESID 55 (R): N 117.927 117.927 119.224 -1.297 RESID 55 (R): HA 5.443 5.443 4.929 0.514 RESID 55 (R): C 174.517 174.517 173.795 0.722 RESID 55 (R): CA 54.589 54.589 55.270 -0.680 RESID 55 (R): CB 33.616 33.616 33.054 0.562 RESID 55 (R): H 7.603 7.603 7.750 -0.147 RESID 56 (V): N 122.079 122.079 127.214 -5.135 RESID 56 (V): HA 4.825 4.825 4.613 0.212 RESID 56 (V): C 173.311 173.311 174.399 -1.088 RESID 56 (V): CA 60.285 60.285 60.491 -0.206 RESID 56 (V): CB 34.930 34.930 34.014 0.916 RESID 56 (V): H 8.853 8.853 8.913 -0.060 RESID 57 (K): N 125.849 125.849 127.538 -1.689 RESID 57 (K): HA 5.604 5.604 4.637 0.967 RESID 57 (K): C 174.881 174.881 174.905 -0.024 RESID 57 (K): CA 54.738 54.738 55.061 -0.323 RESID 57 (K): CB 35.935 35.935 34.111 1.824 RESID 57 (K): H 8.819 8.819 8.943 -0.124 RESID 58 (I): N 125.213 125.213 126.245 -1.032 RESID 58 (I): HA 5.167 5.167 4.217 0.950 RESID 58 (I): C 174.981 174.981 174.404 0.577 RESID 58 (I): CA 60.596 60.596 61.009 -0.413 RESID 58 (I): CB 40.859 40.859 38.593 2.266 RESID 58 (I): H 9.204 9.204 8.473 0.731 RESID 59 (R): N 124.047 124.047 127.676 -3.629 RESID 59 (R): HA 6.101 6.101 5.347 0.754 RESID 59 (R): C 175.144 175.144 174.505 0.639 RESID 59 (R): CA 54.091 54.091 54.226 -0.135 RESID 59 (R): CB 36.035 36.035 34.843 1.192 RESID 59 (R): H 9.467 9.467 8.670 0.797 RESID 60 (F): N 113.223 113.223 122.944 -9.721 RESID 60 (F): HA 5.204 5.204 4.944 0.260 RESID 60 (F): C 173.110 173.110 172.942 0.168 RESID 60 (F): CA 56.931 56.931 57.445 -0.514 RESID 60 (F): CB 42.380 42.380 43.590 -1.210 RESID 60 (F): H 8.451 8.451 9.209 -0.758 RESID 61 (E): N 121.333 121.333 125.809 -4.476 RESID 61 (E): HA 4.644 4.644 4.054 0.590 RESID 61 (E): C 177.147 177.147 174.527 2.620 RESID 61 (E): CA 55.965 55.965 56.943 -0.978 RESID 61 (E): CB 30.698 30.698 29.996 0.702 RESID 61 (E): H 9.572 9.572 7.890 1.682 RESID 62 (K): N 121.311 121.311 127.061 -5.750 RESID 62 (K): HA 4.343 4.343 4.434 -0.091 RESID 62 (K): C 177.398 177.398 175.096 2.302 RESID 62 (K): CA 58.185 58.185 55.225 2.960 RESID 62 (K): CB 32.937 32.937 32.401 0.536 RESID 62 (K): H 8.160 8.160 8.492 -0.332 RESID 63 (K): N 120.742 120.742 123.383 -2.641 RESID 63 (K): HA 4.118 4.118 4.334 -0.216 RESID 63 (K): C 177.015 177.015 176.644 0.371 RESID 63 (K): CA 58.693 58.693 57.151 1.542 RESID 63 (K): CB 31.677 31.677 33.858 -2.181 RESID 63 (K): H 8.028 8.028 8.218 -0.190 RESID 64 (G): C 174.039 174.039 174.001 0.038 RESID 64 (G): CA 44.863 44.863 45.085 -0.222 RESID 65 (L): N 119.849 119.849 115.916 3.933 RESID 65 (L): HA 4.624 4.624 4.790 -0.166 RESID 65 (L): C 177.493 177.493 175.590 1.903 RESID 65 (L): CA 54.128 54.128 52.870 1.258 RESID 65 (L): CB 43.686 43.686 43.495 0.192 RESID 65 (L): H 7.836 7.836 7.374 0.462 RESID 66 (D): N 123.296 123.296 120.126 3.170 RESID 66 (D): HA 4.672 4.672 4.672 0.000 RESID 66 (D): C 175.471 175.471 176.845 -1.374 RESID 66 (D): CA 52.820 52.820 53.701 -0.881 RESID 66 (D): CB 41.017 41.017 42.870 -1.853 RESID 66 (D): H 8.226 8.226 8.163 0.063 RESID 67 (D): N 118.859 118.859 121.305 -2.446 RESID 67 (D): HA 4.243 4.243 4.365 -0.122 RESID 67 (D): C 178.121 178.121 177.606 0.515 RESID 67 (D): CA 58.473 58.473 56.596 1.877 RESID 67 (D): CB 41.067 41.067 40.973 0.094 RESID 67 (D): H 8.529 8.529 8.740 -0.211 RESID 68 (D): N 119.187 119.187 120.054 -0.867 RESID 68 (D): HA 4.340 4.340 4.426 -0.086 RESID 68 (D): C 177.807 177.807 178.264 -0.457 RESID 68 (D): CA 57.481 57.481 57.602 -0.121 RESID 68 (D): CB 41.459 41.459 40.839 0.620 RESID 68 (D): H 8.244 8.244 8.221 0.023 RESID 69 (A): N 122.537 122.537 121.935 0.602 RESID 69 (A): HA 3.628 3.628 4.387 -0.759 RESID 69 (A): C 179.452 179.452 179.881 -0.429 RESID 69 (A): CA 55.016 55.016 55.005 0.011 RESID 69 (A): CB 19.163 19.163 18.320 0.843 RESID 69 (A): H 8.191 8.191 8.163 0.028 RESID 70 (R): N 115.799 115.799 118.422 -2.623 RESID 70 (R): HA 3.723 3.723 3.989 -0.266 RESID 70 (R): C 178.183 178.183 177.966 0.217 RESID 70 (R): CA 60.348 60.348 59.590 0.758 RESID 70 (R): CB 30.612 30.612 30.081 0.531 RESID 70 (R): H 8.419 8.419 8.305 0.114 RESID 71 (K): N 118.170 118.170 119.419 -1.249 RESID 71 (K): HA 3.837 3.837 3.989 -0.152 RESID 71 (K): C 179.891 179.891 178.860 1.031 RESID 71 (K): CA 59.650 59.650 59.562 0.088 RESID 71 (K): CB 32.419 32.419 32.172 0.247 RESID 71 (K): H 7.781 7.781 7.667 0.114 RESID 72 (K): N 119.730 119.730 118.252 1.478 RESID 72 (K): HA 3.736 3.736 4.127 -0.391 RESID 72 (K): C 178.874 178.874 178.960 -0.086 RESID 72 (K): CA 59.573 59.573 58.489 1.085 RESID 72 (K): CB 32.393 32.393 32.069 0.324 RESID 72 (K): H 7.835 7.835 7.833 0.002 RESID 73 (A): N 123.068 123.068 121.600 1.468 RESID 73 (A): HA 3.755 3.755 3.592 0.163 RESID 73 (A): C 178.246 178.246 179.189 -0.943 RESID 73 (A): CA 55.350 55.350 54.638 0.712 RESID 73 (A): CB 17.646 17.646 17.703 -0.057 RESID 73 (A): H 8.343 8.343 7.825 0.517 RESID 74 (K): N 117.936 117.936 117.845 0.091 RESID 74 (K): HA 3.644 3.644 3.868 -0.224 RESID 74 (K): C 177.694 177.694 178.765 -1.071 RESID 74 (K): CA 60.321 60.321 59.176 1.145 RESID 74 (K): CB 32.675 32.675 31.709 0.966 RESID 74 (K): H 7.934 7.934 8.004 -0.070 RESID 75 (K): N 116.863 116.863 119.973 -3.110 RESID 75 (K): HA 3.979 3.979 4.052 -0.073 RESID 75 (K): C 178.884 178.884 178.703 0.181 RESID 75 (K): CA 59.409 59.409 59.541 -0.132 RESID 75 (K): CB 32.497 32.497 32.222 0.275 RESID 75 (K): H 7.371 7.371 7.451 -0.080 RESID 76 (W): N 121.108 121.108 121.345 -0.237 RESID 76 (W): HA 4.197 4.197 4.162 0.035 RESID 76 (W): C 177.618 177.618 177.621 -0.003 RESID 76 (W): CA 61.726 61.726 61.185 0.541 RESID 76 (W): CB 29.993 29.993 29.091 0.902 RESID 76 (W): H 8.156 8.156 7.932 0.224 RESID 77 (A): N 120.099 120.099 120.635 -0.536 RESID 77 (A): HA 4.099 4.099 3.460 0.639 RESID 77 (A): C 179.125 179.125 179.537 -0.412 RESID 77 (A): CA 55.648 55.648 54.750 0.898 RESID 77 (A): CB 18.319 18.319 18.373 -0.054 RESID 77 (A): H 8.883 8.883 8.210 0.673 RESID 78 (L): N 116.584 116.584 118.260 -1.676 RESID 78 (L): HA 4.131 4.131 3.950 0.181 RESID 78 (L): C 179.828 179.828 179.246 0.582 RESID 78 (L): CA 57.843 57.843 57.546 0.297 RESID 78 (L): CB 41.698 41.698 41.688 0.010 RESID 78 (L): H 8.238 8.238 7.663 0.575 RESID 79 (E): N 121.435 121.435 119.689 1.746 RESID 79 (E): HA 4.103 4.103 4.065 0.038 RESID 79 (E): C 180.004 180.004 179.505 0.499 RESID 79 (E): CA 59.370 59.370 59.115 0.255 RESID 79 (E): CB 29.122 29.122 29.258 -0.136 RESID 79 (E): H 8.296 8.296 7.943 0.353 RESID 80 (V): N 122.863 122.863 119.442 3.421 RESID 80 (V): HA 3.355 3.355 3.596 -0.241 RESID 80 (V): C 177.044 177.044 177.879 -0.835 RESID 80 (V): CA 66.469 66.469 65.806 0.663 RESID 80 (V): CB 30.698 30.698 30.388 0.310 RESID 80 (V): H 8.603 8.603 8.232 0.371 RESID 81 (A): N 122.490 122.490 122.430 0.060 RESID 81 (A): HA 3.733 3.733 3.843 -0.110 RESID 81 (A): C 178.529 178.529 179.750 -1.221 RESID 81 (A): CA 55.645 55.645 55.287 0.358 RESID 81 (A): CB 18.415 18.415 18.293 0.123 RESID 81 (A): H 7.684 7.684 7.615 0.069 RESID 82 (N): N 114.569 114.569 115.353 -0.784 RESID 82 (N): HA 4.378 4.378 4.436 -0.058 RESID 82 (N): C 177.505 177.505 177.535 -0.030 RESID 82 (N): CA 56.203 56.203 55.544 0.659 RESID 82 (N): CB 38.834 38.834 38.588 0.246 RESID 82 (N): H 7.752 7.752 8.235 -0.483 RESID 83 (K): N 121.384 121.384 122.064 -0.680 RESID 83 (K): HA 4.094 4.094 4.102 -0.008 RESID 83 (K): C 179.037 179.037 178.756 0.281 RESID 83 (K): CA 59.075 59.075 58.445 0.630 RESID 83 (K): CB 32.148 32.148 32.113 0.035 RESID 83 (K): H 8.343 8.343 7.677 0.666 RESID 84 (I): N 120.298 120.298 118.834 1.464 RESID 84 (I): HA 3.485 3.485 3.721 -0.236 RESID 84 (I): C 177.063 177.063 177.503 -0.440 RESID 84 (I): CA 66.188 66.188 65.142 1.046 RESID 84 (I): CB 38.388 38.388 37.911 0.477 RESID 84 (I): H 8.496 8.496 8.047 0.449 RESID 85 (A): HA 3.816 3.816 3.923 -0.107 RESID 85 (A): C 179.891 179.891 178.938 0.953 RESID 85 (A): CA 55.791 55.791 55.185 0.606 RESID 85 (A): CB 18.048 18.048 18.307 -0.259 RESID 85 (A): H 7.768 7.768 7.852 -0.084 RESID 86 (N): N 116.155 116.155 115.745 0.410 RESID 86 (N): HA 4.535 4.535 4.392 0.143 RESID 86 (N): C 178.423 178.423 177.479 0.944 RESID 86 (N): CA 56.106 56.106 56.012 0.094 RESID 86 (N): CB 38.784 38.784 38.327 0.457 RESID 86 (N): H 8.355 8.355 8.126 0.229 RESID 87 (E): N 120.806 120.806 120.375 0.431 RESID 87 (E): HA 4.176 4.176 4.087 0.089 RESID 87 (E): C 178.381 178.381 178.188 0.193 RESID 87 (E): CA 58.909 58.909 58.740 0.169 RESID 87 (E): CB 29.652 29.652 29.664 -0.012 RESID 87 (E): H 8.431 8.431 7.750 0.681 RESID 88 (L): N 115.825 115.825 116.528 -0.703 RESID 88 (L): HA 4.356 4.356 4.515 -0.159 RESID 88 (L): C 177.442 177.442 177.068 0.374 RESID 88 (L): CA 54.577 54.577 54.516 0.061 RESID 88 (L): CB 43.500 43.500 41.966 1.534 RESID 88 (L): H 7.547 7.547 7.536 0.011 RESID 89 (G): N 109.579 109.579 105.726 3.853 RESID 89 (G): C 174.321 174.321 173.566 0.755 RESID 89 (G): CA 46.508 46.508 45.550 0.959 RESID 89 (G): H 7.934 7.934 7.426 0.508 RESID 90 (A): N 120.990 120.990 119.956 1.034 RESID 90 (A): HA 4.649 4.649 4.515 0.134 RESID 90 (A): C 177.053 177.053 176.199 0.854 RESID 90 (A): CA 51.074 51.074 50.646 0.428 RESID 90 (A): CB 21.819 21.819 21.042 0.777 RESID 90 (A): H 8.017 8.017 7.557 0.460 RESID 91 (K): N 120.615 120.615 118.996 1.619 RESID 91 (K): HA 4.416 4.416 4.246 0.170 RESID 91 (K): C 175.765 175.765 177.019 -1.254 RESID 91 (K): CA 56.179 56.179 56.293 -0.114 RESID 91 (K): CB 32.742 32.742 33.337 -0.595 RESID 91 (K): H 8.366 8.366 8.524 -0.158 RESID 92 (Q): N 119.273 119.273 120.735 -1.462 RESID 92 (Q): HA 5.161 5.161 4.294 0.867 RESID 92 (Q): C 175.136 175.136 176.281 -1.145 RESID 92 (Q): CA 54.110 54.110 56.606 -2.496 RESID 92 (Q): CB 30.681 30.681 29.434 1.246 RESID 92 (Q): H 8.495 8.495 8.458 0.037 RESID 93 (S): N 117.003 117.003 113.892 3.111 RESID 93 (S): HA 4.781 4.781 4.805 -0.024 RESID 93 (S): C 173.735 173.735 174.380 -0.645 RESID 93 (S): CA 57.819 57.819 57.420 0.399 RESID 93 (S): CB 64.648 64.648 64.893 -0.245 RESID 93 (S): H 8.441 8.441 8.364 0.077 RESID 94 (T): HA 4.781 4.781 4.536 0.245 RESID 94 (T): CA 61.111 61.111 61.379 -0.268 RESID 94 (T): CB 71.032 71.032 70.326 0.706 RESID 95 (T): N 119.923 119.923 121.383 -1.460 RESID 95 (T): HA 5.098 5.098 4.512 0.586 RESID 95 (T): CA 60.438 60.438 60.112 0.326 RESID 95 (T): CB 70.780 70.780 70.462 0.318 RESID 95 (T): H 8.762 8.762 8.415 0.347 RESID 96 (T): HA 4.367 4.367 4.651 -0.284 RESID 96 (T): CA 61.740 61.740 61.648 0.092 RESID 96 (T): CB 70.992 70.992 70.662 0.330 RESID 97 (T): N 120.315 120.315 120.420 -0.105 RESID 97 (T): HA 5.363 5.363 4.708 0.655 RESID 97 (T): CA 61.379 61.379 62.734 -1.355 RESID 97 (T): CB 71.216 71.216 69.606 1.610 RESID 97 (T): H 8.999 8.999 8.580 0.419 RESID 98 (D): HA 5.192 5.192 4.401 0.791 RESID 98 (D): C 175.672 175.672 176.181 -0.509 RESID 98 (D): CA 52.593 52.593 55.386 -2.793 RESID 98 (D): CB 41.735 41.735 41.036 0.699 RESID 99 (G): N 111.919 111.919 108.821 3.098 RESID 99 (G): C 174.049 174.049 173.512 0.537 RESID 99 (G): CA 45.026 45.026 44.721 0.305 RESID 99 (G): H 7.817 7.817 8.517 -0.700 RESID 100 (D): HA 4.554 4.554 4.235 0.319 RESID 100 (D): C 177.518 177.518 174.926 2.592 RESID 100 (D): CA 57.488 57.488 54.982 2.506 RESID 100 (D): CB 41.637 41.637 41.197 0.440 RESID 101 (T): N 112.835 112.835 113.240 -0.405 RESID 101 (T): HA 4.613 4.613 3.874 0.739 RESID 101 (T): C 173.003 173.003 173.612 -0.609 RESID 101 (T): CA 60.857 60.857 64.028 -3.171 RESID 101 (T): CB 70.589 70.589 69.005 1.584 RESID 101 (T): H 7.819 7.819 8.289 -0.470 RESID 102 (F): N 126.633 126.633 124.371 2.262 RESID 102 (F): HA 4.891 4.891 4.639 0.252 RESID 102 (F): C 173.286 173.286 173.837 -0.551 RESID 102 (F): CA 57.173 57.173 57.488 -0.315 RESID 102 (F): CB 40.719 40.719 42.120 -1.401 RESID 102 (F): H 8.581 8.581 8.342 0.239 RESID 103 (E): N 125.528 125.528 127.618 -2.090 RESID 103 (E): HA 5.237 5.237 4.974 0.263 RESID 103 (E): C 173.851 173.851 174.141 -0.290 RESID 103 (E): CA 54.060 54.060 54.961 -0.901 RESID 103 (E): CB 34.318 34.318 33.857 0.461 RESID 103 (E): H 7.986 7.986 7.964 0.022 RESID 104 (V): N 124.582 124.582 126.822 -2.240 RESID 104 (V): HA 4.644 4.644 4.283 0.361 RESID 104 (V): C 173.763 173.763 174.082 -0.319 RESID 104 (V): CA 59.963 59.963 61.069 -1.106 RESID 104 (V): CB 34.370 34.370 33.040 1.330 RESID 104 (V): H 9.245 9.245 8.768 0.477 RESID 105 (E): N 127.755 127.755 129.198 -1.443 RESID 105 (E): HA 5.252 5.252 4.563 0.689 RESID 105 (E): C 174.572 174.572 174.895 -0.323 RESID 105 (E): CA 54.359 54.359 54.849 -0.490 RESID 105 (E): CB 32.818 32.818 32.062 0.756 RESID 105 (E): H 9.040 9.040 8.689 0.351 RESID 106 (V): N 127.452 127.452 127.770 -0.318 RESID 106 (V): HA 4.768 4.768 4.145 0.623 RESID 106 (V): C 174.692 174.692 174.499 0.193 RESID 106 (V): CA 60.423 60.423 61.862 -1.439 RESID 106 (V): CB 34.142 34.142 32.145 1.998 RESID 106 (V): H 9.315 9.315 8.888 0.427 RESID 107 (I): N 127.006 127.006 128.745 -1.739 RESID 107 (I): HA 4.617 4.617 4.445 0.172 RESID 107 (I): C 176.187 176.187 175.468 0.719 RESID 107 (I): CA 60.406 60.406 58.812 1.594 RESID 107 (I): CB 38.521 38.521 36.700 1.821 RESID 107 (I): H 8.814 8.814 8.560 0.254 RESID 108 (L): N 128.313 128.313 129.333 -1.020 RESID 108 (L): HA 4.757 4.757 4.443 0.314 RESID 108 (L): C 176.058 176.058 176.406 -0.348 RESID 108 (L): CA 54.124 54.124 54.172 -0.049 RESID 108 (L): CB 43.074 43.074 41.570 1.504 RESID 108 (L): H 8.652 8.652 7.964 0.688 RESID 109 (E): HA 4.532 4.532 4.448 0.084 RESID 109 (E): C 175.408 175.408 175.702 -0.294 RESID 109 (E): CA 55.361 55.361 55.850 -0.489 RESID 109 (E): CB 30.647 30.647 30.195 0.452 RESID 110 (L): N 125.467 125.467 125.755 -0.288 RESID 110 (L): HA 4.401 4.401 4.588 -0.187 RESID 110 (L): C 176.854 176.854 177.437 -0.583 RESID 110 (L): CA 54.969 54.969 54.408 0.561 RESID 110 (L): CB 42.515 42.515 41.682 0.833 RESID 110 (L): H 8.402 8.402 8.797 -0.395 RESID 111 (E): N 121.575 121.575 119.575 2.000 RESID 111 (E): HA 4.261 4.261 3.949 0.312 RESID 111 (E): CA 56.521 56.521 58.035 -1.514 RESID 111 (E): CB 30.291 30.291 29.612 0.679 RESID 111 (E): H 8.607 8.607 8.139 0.468 N HA C CA CB H RESID 4 (K): ----- 0.044 0.725 0.121 0.452 ----- RESID 5 (E): 2.211 0.009 -0.089 1.066 -0.261 0.790 RESID 6 (L): -1.547 0.036 -1.475 0.329 1.552 0.004 RESID 7 (R): -1.000 0.803 0.222 -0.021 1.813 0.047 RESID 8 (V): 5.253 -0.407 -1.319 0.216 0.108 0.570 RESID 9 (E): 1.997 0.132 0.015 0.794 1.065 0.207 RESID 10 (I): 2.072 0.615 -0.119 -1.217 1.405 1.198 RESID 11 (K): -3.836 0.467 0.959 0.928 0.661 0.409 RESID 12 (I): -5.470 1.017 0.560 0.154 1.421 0.207 RESID 13 (D): 0.018 0.443 1.313 -1.153 2.860 1.190 RESID 14 (C): 1.565 0.067 1.257 0.978 -2.463 1.469 RESID 15 (G): 2.426 ----- 0.218 0.408 ----- 0.424 RESID 16 (N): ----- -0.128 -0.053 1.837 0.474 ----- RESID 17 (D): -3.549 0.414 -0.181 -2.140 0.779 -0.448 RESID 18 (D): -1.950 -0.058 0.460 0.069 -1.068 0.146 RESID 19 (K): -2.278 0.193 -0.423 -0.803 -1.143 -0.281 RESID 20 (E): 2.144 0.215 0.112 -0.521 1.390 0.129 RESID 21 (T): 1.650 -0.210 -1.153 1.480 0.123 0.252 RESID 22 (T): 1.060 -0.109 -1.072 0.346 0.506 -0.377 RESID 23 (Y): -0.459 0.005 -2.079 -0.264 1.707 0.663 RESID 24 (D): -1.963 -0.428 -2.611 -0.833 1.043 -0.415 RESID 25 (L): 7.349 -0.654 -1.814 -1.914 -1.115 0.283 RESID 26 (Y): 8.025 0.299 2.635 -3.233 0.630 0.611 RESID 27 (F): 2.922 0.184 2.241 2.560 -4.164 -0.363 RESID 28 (S): -0.939 0.252 1.996 1.621 -1.058 0.853 RESID 29 (K): 5.006 0.496 0.970 -0.969 -2.585 0.993 RESID 30 (A): ----- -0.170 ----- 0.916 0.262 ----- RESID 31 (E): -0.846 0.141 0.253 -0.112 -0.444 0.307 RESID 32 (E): 1.859 0.130 0.645 0.329 0.810 -0.020 RESID 33 (A): -0.716 0.509 0.867 0.608 0.129 0.617 RESID 34 (K): 0.906 -0.048 0.382 0.379 0.126 0.030 RESID 35 (E): 0.566 0.058 0.031 -0.094 -0.331 0.362 RESID 36 (L): 0.905 -0.004 -1.443 0.740 0.918 0.178 RESID 37 (L): -0.916 -0.420 -0.335 0.432 0.220 -0.695 RESID 38 (K): -1.828 -0.152 -0.667 0.319 0.758 -0.593 RESID 39 (K): -0.353 0.008 0.334 -0.240 0.184 0.303 RESID 40 (V): -0.071 -0.327 0.801 0.816 0.170 0.691 RESID 41 (A): -1.703 -0.097 -0.834 -0.114 0.271 -0.008 RESID 42 (E): -1.294 -0.175 0.266 0.648 0.494 0.389 RESID 43 (K): 0.713 -0.412 0.513 1.023 -0.199 0.157 RESID 44 (A): 1.166 0.180 0.157 0.212 -0.475 0.166 RESID 45 (A): -2.036 0.032 -0.314 0.840 -0.097 0.869 RESID 46 (D): -2.081 0.050 -0.680 -0.101 1.390 -0.433 RESID 47 (K): 0.892 -0.092 0.051 1.214 0.537 0.114 RESID 48 (I): 1.351 -0.233 1.220 2.280 1.479 1.020 RESID 49 (K): 0.344 -0.067 0.232 1.959 0.332 0.404 RESID 50 (K): -0.542 0.089 0.837 0.175 0.522 0.139 RESID 51 (Q): -0.047 0.103 1.910 0.012 -1.283 0.781 RESID 52 (G): 0.722 ----- -0.390 1.602 ----- 0.409 RESID 53 (C): -4.860 0.401 -1.318 -2.984 0.121 -0.345 RESID 54 (K): 7.198 0.469 -0.371 -1.679 2.354 0.444 RESID 55 (R): -1.297 0.514 0.722 -0.680 0.562 -0.147 RESID 56 (V): -5.135 0.212 -1.088 -0.206 0.916 -0.060 RESID 57 (K): -1.689 0.967 -0.024 -0.323 1.824 -0.124 RESID 58 (I): -1.032 0.950 0.577 -0.413 2.266 0.731 RESID 59 (R): -3.629 0.754 0.639 -0.135 1.192 0.797 RESID 60 (F): -9.721 0.260 0.168 -0.514 -1.210 -0.758 RESID 61 (E): -4.476 0.590 2.620 -0.978 0.702 1.682 RESID 62 (K): -5.750 -0.091 2.302 2.960 0.536 -0.332 RESID 63 (K): -2.641 -0.216 0.371 1.542 -2.181 -0.190 RESID 64 (G): ----- ----- 0.038 -0.222 ----- ----- RESID 65 (L): 3.933 -0.166 1.903 1.258 0.192 0.462 RESID 66 (D): 3.170 0.000 -1.374 -0.881 -1.853 0.063 RESID 67 (D): -2.446 -0.122 0.515 1.877 0.094 -0.211 RESID 68 (D): -0.867 -0.086 -0.457 -0.121 0.620 0.023 RESID 69 (A): 0.602 -0.759 -0.429 0.011 0.843 0.028 RESID 70 (R): -2.623 -0.266 0.217 0.758 0.531 0.114 RESID 71 (K): -1.249 -0.152 1.031 0.088 0.247 0.114 RESID 72 (K): 1.478 -0.391 -0.086 1.085 0.324 0.002 RESID 73 (A): 1.468 0.163 -0.943 0.712 -0.057 0.517 RESID 74 (K): 0.091 -0.224 -1.071 1.145 0.966 -0.070 RESID 75 (K): -3.110 -0.073 0.181 -0.132 0.275 -0.080 RESID 76 (W): -0.237 0.035 -0.003 0.541 0.902 0.224 RESID 77 (A): -0.536 0.639 -0.412 0.898 -0.054 0.673 RESID 78 (L): -1.676 0.181 0.582 0.297 0.010 0.575 RESID 79 (E): 1.746 0.038 0.499 0.255 -0.136 0.353 RESID 80 (V): 3.421 -0.241 -0.835 0.663 0.310 0.371 RESID 81 (A): 0.060 -0.110 -1.221 0.358 0.123 0.069 RESID 82 (N): -0.784 -0.058 -0.030 0.659 0.246 -0.483 RESID 83 (K): -0.680 -0.008 0.281 0.630 0.035 0.666 RESID 84 (I): 1.464 -0.236 -0.440 1.046 0.477 0.449 RESID 85 (A): ----- -0.107 0.953 0.606 -0.259 -0.084 RESID 86 (N): 0.410 0.143 0.944 0.094 0.457 0.229 RESID 87 (E): 0.431 0.089 0.193 0.169 -0.012 0.681 RESID 88 (L): -0.703 -0.159 0.374 0.061 1.534 0.011 RESID 89 (G): 3.853 ----- 0.755 0.959 ----- 0.508 RESID 90 (A): 1.034 0.134 0.854 0.428 0.777 0.460 RESID 91 (K): 1.619 0.170 -1.254 -0.114 -0.595 -0.158 RESID 92 (Q): -1.462 0.867 -1.145 -2.496 1.246 0.037 RESID 93 (S): 3.111 -0.024 -0.645 0.399 -0.245 0.077 RESID 94 (T): ----- 0.245 ----- -0.268 0.706 ----- RESID 95 (T): -1.460 0.586 ----- 0.326 0.318 0.347 RESID 96 (T): ----- -0.284 ----- 0.092 0.330 ----- RESID 97 (T): -0.105 0.655 ----- -1.355 1.610 0.419 RESID 98 (D): ----- 0.791 -0.509 -2.793 0.699 ----- RESID 99 (G): 3.098 ----- 0.537 0.305 ----- -0.700 RESID 100 (D): ----- 0.319 2.592 2.506 0.440 ----- RESID 101 (T): -0.405 0.739 -0.609 -3.171 1.584 -0.470 RESID 102 (F): 2.262 0.252 -0.551 -0.315 -1.401 0.239 RESID 103 (E): -2.090 0.263 -0.290 -0.901 0.461 0.022 RESID 104 (V): -2.240 0.361 -0.319 -1.106 1.330 0.477 RESID 105 (E): -1.443 0.689 -0.323 -0.490 0.756 0.351 RESID 106 (V): -0.318 0.623 0.193 -1.439 1.998 0.427 RESID 107 (I): -1.739 0.172 0.719 1.594 1.821 0.254 RESID 108 (L): -1.020 0.314 -0.348 -0.049 1.504 0.688 RESID 109 (E): ----- 0.084 -0.294 -0.489 0.452 ----- RESID 110 (L): -0.288 -0.187 -0.583 0.561 0.833 -0.395 RESID 111 (E): 2.000 0.312 ----- -1.514 0.679 0.468 DATA CS_STAT_INFO N RMS: 2.735 ppm Count: 98 Average Difference: 0.077 +/- 2.748 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 104 Average Difference: -0.116 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.995 ppm Count: 102 Average Difference: -0.087 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 109 Average Difference: -0.122 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 1.123 ppm Count: 104 Average Difference: -0.355 +/- 1.071 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 99 Average Difference: -0.234 +/- 0.460 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.120 4.120 4.420 -0.300 RESID 2 (A): CA 52.161 52.161 52.096 0.065 RESID 2 (A): CB 19.392 19.392 17.738 1.654 RESID 4 (K): HA 4.378 4.378 4.363 0.015 RESID 4 (K): C 176.563 176.563 174.820 1.743 RESID 4 (K): CA 56.384 56.384 55.586 0.798 RESID 4 (K): CB 33.156 33.156 34.036 -0.880 RESID 5 (E): N 122.511 122.511 121.842 0.669 RESID 5 (E): HA 4.377 4.377 4.308 0.069 RESID 5 (E): C 176.099 176.099 175.451 0.648 RESID 5 (E): CA 56.384 56.384 56.192 0.192 RESID 5 (E): CB 29.803 29.803 29.021 0.782 RESID 5 (E): H 8.601 8.601 8.606 -0.005 RESID 6 (L): N 124.063 124.063 127.004 -2.941 RESID 6 (L): HA 4.399 4.399 4.470 -0.071 RESID 6 (L): C 175.082 175.082 176.588 -1.506 RESID 6 (L): CA 54.725 54.725 54.676 0.049 RESID 6 (L): CB 42.213 42.213 41.744 0.469 RESID 6 (L): H 8.409 8.409 8.010 0.399 RESID 7 (R): N 122.244 122.244 124.805 -2.561 RESID 7 (R): HA 4.445 4.445 4.277 0.168 RESID 7 (R): C 174.768 174.768 175.302 -0.534 RESID 7 (R): CA 54.690 54.690 55.882 -1.192 RESID 7 (R): CB 32.090 32.090 30.523 1.567 RESID 7 (R): H 8.016 8.016 8.426 -0.410 RESID 8 (V): N 123.767 123.767 120.633 3.134 RESID 8 (V): HA 4.292 4.292 4.654 -0.362 RESID 8 (V): C 173.562 173.562 174.247 -0.685 RESID 8 (V): CA 60.842 60.842 60.229 0.613 RESID 8 (V): CB 34.184 34.184 33.639 0.545 RESID 8 (V): H 8.659 8.659 7.751 0.908 RESID 9 (E): N 127.779 127.779 126.750 1.029 RESID 9 (E): HA 4.890 4.890 4.674 0.216 RESID 9 (E): C 175.446 175.446 175.227 0.219 RESID 9 (E): CA 55.483 55.483 54.531 0.952 RESID 9 (E): CB 30.750 30.750 30.942 -0.192 RESID 9 (E): H 8.513 8.513 8.154 0.359 RESID 10 (I): N 127.770 127.770 127.368 0.402 RESID 10 (I): HA 4.900 4.900 4.482 0.418 RESID 10 (I): C 174.981 174.981 174.890 0.091 RESID 10 (I): CA 58.424 58.424 59.602 -1.178 RESID 10 (I): CB 38.645 38.645 36.857 1.788 RESID 10 (I): H 9.199 9.199 8.099 1.100 RESID 11 (K): N 125.866 125.866 129.682 -3.816 RESID 11 (K): HA 5.438 5.438 5.245 0.193 RESID 11 (K): C 175.835 175.835 174.841 0.994 RESID 11 (K): CA 54.817 54.817 53.673 1.144 RESID 11 (K): CB 35.060 35.060 35.574 -0.514 RESID 11 (K): H 9.257 9.257 9.040 0.217 RESID 12 (I): N 121.799 121.799 126.444 -4.645 RESID 12 (I): HA 5.299 5.299 4.312 0.987 RESID 12 (I): C 175.132 175.132 174.405 0.727 RESID 12 (I): CA 59.134 59.134 59.042 0.092 RESID 12 (I): CB 39.666 39.666 38.416 1.250 RESID 12 (I): H 9.075 9.075 8.718 0.357 RESID 13 (D): N 129.263 129.263 126.387 2.876 RESID 13 (D): HA 5.209 5.209 4.963 0.246 RESID 13 (D): C 175.898 175.898 174.482 1.416 RESID 13 (D): CA 52.731 52.731 53.090 -0.359 RESID 13 (D): CB 43.750 43.750 43.804 -0.054 RESID 13 (D): H 9.415 9.415 8.189 1.226 RESID 14 (C): N 122.767 122.767 122.758 0.009 RESID 14 (C): HA 4.932 4.932 4.668 0.264 RESID 14 (C): C 174.228 174.228 174.790 -0.562 RESID 14 (C): CA 58.269 58.269 56.852 1.417 RESID 14 (C): CB 28.447 28.447 30.559 -2.112 RESID 14 (C): H 9.274 9.274 8.720 0.554 RESID 15 (G): N 110.606 110.606 110.723 -0.117 RESID 15 (G): C 173.986 173.986 174.249 -0.263 RESID 15 (G): CA 45.892 45.892 45.643 0.249 RESID 15 (G): H 8.919 8.919 8.679 0.240 RESID 16 (N): HA 4.796 4.796 4.256 0.540 RESID 16 (N): C 175.157 175.157 174.157 1.000 RESID 16 (N): CA 53.181 53.181 54.643 -1.462 RESID 16 (N): CB 38.955 38.955 37.939 1.016 RESID 17 (D): N 118.767 118.767 120.278 -1.511 RESID 17 (D): HA 4.589 4.589 4.682 -0.093 RESID 17 (D): C 175.493 175.493 175.514 -0.021 RESID 17 (D): CA 54.533 54.533 53.203 1.330 RESID 17 (D): CB 40.992 40.992 40.536 0.456 RESID 17 (D): H 8.409 8.409 8.055 0.354 RESID 18 (D): N 119.912 119.912 125.959 -6.047 RESID 18 (D): HA 4.606 4.606 4.554 0.052 RESID 18 (D): C 175.870 175.870 175.838 0.032 RESID 18 (D): CA 54.242 54.242 55.105 -0.863 RESID 18 (D): CB 41.116 41.116 39.718 1.398 RESID 18 (D): H 8.291 8.291 8.116 0.175 RESID 19 (K): N 120.828 120.828 123.989 -3.161 RESID 19 (K): HA 4.439 4.439 4.350 0.089 RESID 19 (K): C 176.121 176.121 174.813 1.308 RESID 19 (K): CA 55.646 55.646 55.823 -0.177 RESID 19 (K): CB 33.015 33.015 34.625 -1.610 RESID 19 (K): H 8.140 8.140 7.800 0.340 RESID 20 (E): N 123.292 123.292 125.397 -2.105 RESID 20 (E): HA 4.540 4.540 4.476 0.064 RESID 20 (E): C 176.413 176.413 176.540 -0.127 RESID 20 (E): CA 56.518 56.518 55.902 0.616 RESID 20 (E): CB 30.543 30.543 30.070 0.473 RESID 20 (E): H 8.645 8.645 8.477 0.168 RESID 21 (T): N 119.747 119.747 119.395 0.352 RESID 21 (T): HA 4.517 4.517 4.538 -0.021 RESID 21 (T): C 173.148 173.148 173.049 0.099 RESID 21 (T): CA 61.989 61.989 62.214 -0.225 RESID 21 (T): CB 70.485 70.485 70.149 0.336 RESID 21 (T): H 8.589 8.589 8.387 0.202 RESID 22 (T): N 119.539 119.539 117.448 2.091 RESID 22 (T): HA 5.342 5.342 5.429 -0.087 RESID 22 (T): C 173.148 173.148 173.991 -0.843 RESID 22 (T): CA 60.977 60.977 59.560 1.417 RESID 22 (T): CB 70.490 70.490 70.770 -0.281 RESID 22 (T): H 8.191 8.191 7.879 0.312 RESID 23 (Y): N 123.279 123.279 123.526 -0.247 RESID 23 (Y): HA 4.654 4.654 4.596 0.058 RESID 23 (Y): C 173.400 173.400 174.985 -1.585 RESID 23 (Y): CA 56.982 56.982 57.422 -0.440 RESID 23 (Y): CB 42.318 42.318 40.175 2.143 RESID 23 (Y): H 9.268 9.268 8.559 0.709 RESID 24 (D): N 121.837 121.837 124.014 -2.177 RESID 24 (D): HA 4.844 4.844 4.810 0.034 RESID 24 (D): C 173.400 173.400 175.586 -2.186 RESID 24 (D): CA 53.469 53.469 53.397 0.072 RESID 24 (D): CB 41.941 41.941 42.137 -0.196 RESID 24 (D): H 8.484 8.484 8.703 -0.219 RESID 25 (L): N 126.268 126.268 121.662 4.606 RESID 25 (L): HA 4.100 4.100 4.775 -0.675 RESID 25 (L): C 174.677 174.677 173.814 0.863 RESID 25 (L): CA 52.733 52.733 54.283 -1.550 RESID 25 (L): CB 42.626 42.626 44.580 -1.954 RESID 25 (L): H 8.619 8.619 7.759 0.860 RESID 26 (Y): N 123.695 123.695 118.224 5.471 RESID 26 (Y): HA 4.635 4.635 5.204 -0.569 RESID 26 (Y): C 176.833 176.833 175.564 1.269 RESID 26 (Y): CA 56.282 56.282 56.639 -0.357 RESID 26 (Y): CB 38.143 38.143 40.381 -2.238 RESID 26 (Y): H 8.465 8.465 8.271 0.194 RESID 27 (F): N 119.951 119.951 126.679 -6.728 RESID 27 (F): HA 4.786 4.786 4.445 0.341 RESID 27 (F): C 176.205 176.205 175.152 1.053 RESID 27 (F): CA 60.136 60.136 58.343 1.793 RESID 27 (F): CB 38.455 38.455 38.232 0.223 RESID 27 (F): H 7.991 7.991 9.128 -1.137 RESID 28 (S): N 114.987 114.987 121.441 -6.454 RESID 28 (S): HA 4.455 4.455 4.334 0.121 RESID 28 (S): C 174.517 174.517 173.714 0.803 RESID 28 (S): CA 59.489 59.489 59.613 -0.124 RESID 28 (S): CB 62.828 62.828 64.117 -1.289 RESID 28 (S): H 8.508 8.508 7.968 0.540 RESID 29 (K): N 123.721 123.721 117.905 5.816 RESID 29 (K): HA 4.653 4.653 3.977 0.676 RESID 29 (K): C 175.954 175.954 174.901 1.053 RESID 29 (K): CA 54.695 54.695 55.267 -0.573 RESID 29 (K): CB 31.548 31.548 34.307 -2.759 RESID 29 (K): H 7.723 7.723 7.143 0.580 RESID 30 (A): HA 4.072 4.072 4.395 -0.323 RESID 30 (A): CA 55.547 55.547 55.383 0.164 RESID 30 (A): CB 18.771 18.771 18.361 0.410 RESID 31 (E): N 117.703 117.703 117.616 0.087 RESID 31 (E): HA 4.178 4.178 4.141 0.037 RESID 31 (E): C 179.251 179.251 179.159 0.092 RESID 31 (E): CA 59.596 59.596 59.120 0.476 RESID 31 (E): CB 28.599 28.599 28.547 0.052 RESID 31 (E): H 9.034 9.034 8.795 0.239 RESID 32 (E): N 121.084 121.084 119.493 1.591 RESID 32 (E): HA 4.185 4.185 4.118 0.067 RESID 32 (E): C 179.251 179.251 178.776 0.475 RESID 32 (E): CA 59.217 59.217 58.620 0.597 RESID 32 (E): CB 29.331 29.331 28.813 0.518 RESID 32 (E): H 8.046 8.046 7.473 0.573 RESID 33 (A): N 122.906 122.906 122.215 0.691 RESID 33 (A): HA 4.090 4.090 4.002 0.088 RESID 33 (A): C 180.244 180.244 179.764 0.480 RESID 33 (A): CA 55.519 55.519 55.106 0.413 RESID 33 (A): CB 17.968 17.968 18.206 -0.238 RESID 33 (A): H 8.383 8.383 8.116 0.267 RESID 34 (K): N 119.560 119.560 118.416 1.144 RESID 34 (K): HA 4.190 4.190 4.096 0.094 RESID 34 (K): C 179.198 179.198 178.428 0.770 RESID 34 (K): CA 59.481 59.481 59.850 -0.369 RESID 34 (K): CB 32.452 32.452 32.271 0.181 RESID 34 (K): H 7.885 7.885 7.939 -0.054 RESID 35 (E): N 121.053 121.053 119.808 1.245 RESID 35 (E): HA 4.181 4.181 4.159 0.022 RESID 35 (E): C 179.288 179.288 179.051 0.237 RESID 35 (E): CA 59.391 59.391 59.151 0.240 RESID 35 (E): CB 29.344 29.344 29.703 -0.359 RESID 35 (E): H 8.042 8.042 7.643 0.399 RESID 36 (L): N 121.053 121.053 120.604 0.449 RESID 36 (L): HA 4.237 4.237 4.206 0.031 RESID 36 (L): C 177.982 177.982 179.417 -1.435 RESID 36 (L): CA 57.737 57.737 57.425 0.312 RESID 36 (L): CB 41.941 41.941 40.999 0.942 RESID 36 (L): H 8.434 8.434 7.946 0.488 RESID 37 (L): N 120.035 120.035 120.602 -0.567 RESID 37 (L): HA 3.616 3.616 3.764 -0.148 RESID 37 (L): C 178.070 178.070 178.121 -0.051 RESID 37 (L): CA 59.549 59.549 59.115 0.434 RESID 37 (L): CB 42.148 42.148 41.774 0.374 RESID 37 (L): H 7.883 7.883 8.521 -0.638 RESID 38 (K): N 116.604 116.604 117.721 -1.117 RESID 38 (K): HA 3.796 3.796 3.942 -0.146 RESID 38 (K): C 178.246 178.246 178.942 -0.696 RESID 38 (K): CA 59.515 59.515 59.591 -0.076 RESID 38 (K): CB 32.595 32.595 32.135 0.460 RESID 38 (K): H 7.102 7.102 7.486 -0.384 RESID 39 (K): N 118.823 118.823 120.261 -1.438 RESID 39 (K): HA 4.155 4.155 4.007 0.148 RESID 39 (K): C 179.464 179.464 179.099 0.365 RESID 39 (K): CA 59.126 59.126 59.574 -0.448 RESID 39 (K): CB 32.694 32.694 32.470 0.224 RESID 39 (K): H 7.752 7.752 7.668 0.084 RESID 40 (V): N 119.336 119.336 118.913 0.423 RESID 40 (V): HA 3.353 3.353 3.150 0.203 RESID 40 (V): C 178.612 178.612 177.462 1.150 RESID 40 (V): CA 66.336 66.336 65.915 0.421 RESID 40 (V): CB 31.152 31.152 31.065 0.087 RESID 40 (V): H 8.925 8.925 7.896 1.029 RESID 41 (A): N 120.709 120.709 122.439 -1.730 RESID 41 (A): HA 3.895 3.895 3.863 0.032 RESID 41 (A): C 179.163 179.163 179.377 -0.214 RESID 41 (A): CA 55.025 55.025 55.238 -0.213 RESID 41 (A): CB 18.695 18.695 18.215 0.480 RESID 41 (A): H 8.001 8.001 7.681 0.320 RESID 42 (E): N 117.330 117.330 117.565 -0.235 RESID 42 (E): HA 3.936 3.936 3.956 -0.020 RESID 42 (E): C 179.452 179.452 179.043 0.409 RESID 42 (E): CA 59.611 59.611 59.059 0.551 RESID 42 (E): CB 29.739 29.739 29.292 0.447 RESID 42 (E): H 8.197 8.197 8.026 0.171 RESID 43 (K): N 119.586 119.586 119.492 0.094 RESID 43 (K): HA 4.198 4.198 4.192 0.006 RESID 43 (K): C 179.595 179.595 178.968 0.627 RESID 43 (K): CA 58.769 58.769 58.720 0.049 RESID 43 (K): CB 32.071 32.071 32.547 -0.476 RESID 43 (K): H 8.119 8.119 7.721 0.398 RESID 44 (A): N 121.948 121.948 121.981 -0.033 RESID 44 (A): HA 4.266 4.266 4.411 -0.145 RESID 44 (A): C 178.937 178.937 179.256 -0.319 RESID 44 (A): CA 54.990 54.990 54.564 0.426 RESID 44 (A): CB 17.801 17.801 18.526 -0.725 RESID 44 (A): H 8.396 8.396 8.037 0.359 RESID 45 (A): N 118.814 118.814 120.397 -1.583 RESID 45 (A): HA 3.957 3.957 4.009 -0.052 RESID 45 (A): C 178.887 178.887 179.064 -0.177 RESID 45 (A): CA 55.568 55.568 54.721 0.847 RESID 45 (A): CB 18.027 18.027 18.414 -0.387 RESID 45 (A): H 8.519 8.519 7.874 0.645 RESID 46 (D): N 116.930 116.930 118.234 -1.304 RESID 46 (D): HA 4.399 4.399 4.381 0.018 RESID 46 (D): C 178.020 178.020 178.326 -0.306 RESID 46 (D): CA 57.640 57.640 57.149 0.491 RESID 46 (D): CB 41.836 41.836 40.934 0.902 RESID 46 (D): H 7.852 7.852 7.786 0.066 RESID 47 (K): N 119.467 119.467 118.591 0.876 RESID 47 (K): HA 4.093 4.093 4.063 0.030 RESID 47 (K): C 178.924 178.924 179.085 -0.161 RESID 47 (K): CA 59.672 59.672 58.624 1.048 RESID 47 (K): CB 32.511 32.511 32.067 0.444 RESID 47 (K): H 7.692 7.692 7.628 0.064 RESID 48 (I): N 119.929 119.929 118.512 1.417 RESID 48 (I): HA 3.740 3.740 4.175 -0.435 RESID 48 (I): C 179.025 179.025 177.790 1.235 RESID 48 (I): CA 64.978 64.978 63.806 1.172 RESID 48 (I): CB 38.292 38.292 37.804 0.488 RESID 48 (I): H 8.585 8.585 7.308 1.277 RESID 49 (K): N 119.534 119.534 119.332 0.202 RESID 49 (K): HA 4.017 4.017 4.078 -0.061 RESID 49 (K): C 179.025 179.025 178.131 0.894 RESID 49 (K): CA 59.647 59.647 59.050 0.597 RESID 49 (K): CB 32.601 32.601 32.435 0.166 RESID 49 (K): H 8.353 8.353 7.990 0.363 RESID 50 (K): N 117.423 117.423 117.179 0.244 RESID 50 (K): HA 4.216 4.216 4.195 0.021 RESID 50 (K): C 178.510 178.510 177.077 1.433 RESID 50 (K): CA 58.497 58.497 57.407 1.090 RESID 50 (K): CB 33.322 33.322 33.378 -0.056 RESID 50 (K): H 7.996 7.996 7.646 0.350 RESID 51 (Q): N 115.137 115.137 117.399 -2.262 RESID 51 (Q): HA 4.481 4.481 4.405 0.076 RESID 51 (Q): C 177.292 177.292 174.331 2.961 RESID 51 (Q): CA 56.007 56.007 55.301 0.706 RESID 51 (Q): CB 29.940 29.940 31.743 -1.803 RESID 51 (Q): H 8.384 8.384 7.522 0.862 RESID 52 (G): N 109.119 109.119 112.134 -3.015 RESID 52 (G): C 174.391 174.391 174.564 -0.173 RESID 52 (G): CA 46.560 46.560 45.813 0.747 RESID 52 (G): H 8.218 8.218 8.845 -0.627 RESID 53 (C): N 116.935 116.935 125.080 -8.145 RESID 53 (C): HA 4.485 4.485 4.336 0.149 RESID 53 (C): C 173.989 173.989 175.294 -1.305 RESID 53 (C): CA 58.148 58.148 58.233 -0.086 RESID 53 (C): CB 28.714 28.714 26.023 2.691 RESID 53 (C): H 7.623 7.623 8.011 -0.388 RESID 54 (K): N 120.659 120.659 119.671 0.988 RESID 54 (K): HA 4.500 4.500 4.233 0.267 RESID 54 (K): C 174.793 174.793 175.971 -1.178 RESID 54 (K): CA 56.326 56.326 56.446 -0.120 RESID 54 (K): CB 33.710 33.710 32.172 1.538 RESID 54 (K): H 8.765 8.765 7.725 1.040 RESID 55 (R): N 117.927 117.927 121.004 -3.077 RESID 55 (R): HA 5.443 5.443 4.648 0.795 RESID 55 (R): C 174.517 174.517 173.444 1.073 RESID 55 (R): CA 54.589 54.589 55.495 -0.906 RESID 55 (R): CB 33.616 33.616 33.186 0.430 RESID 55 (R): H 7.603 7.603 7.253 0.350 RESID 56 (V): N 122.079 122.079 126.470 -4.391 RESID 56 (V): HA 4.825 4.825 4.387 0.438 RESID 56 (V): C 173.311 173.311 174.754 -1.443 RESID 56 (V): CA 60.285 60.285 60.566 -0.281 RESID 56 (V): CB 34.930 34.930 34.404 0.526 RESID 56 (V): H 8.853 8.853 8.925 -0.072 RESID 57 (K): N 125.849 125.849 126.225 -0.376 RESID 57 (K): HA 5.604 5.604 4.665 0.939 RESID 57 (K): C 174.881 174.881 174.791 0.090 RESID 57 (K): CA 54.738 54.738 55.304 -0.566 RESID 57 (K): CB 35.935 35.935 34.532 1.403 RESID 57 (K): H 8.819 8.819 8.931 -0.112 RESID 58 (I): N 125.213 125.213 125.960 -0.747 RESID 58 (I): HA 5.167 5.167 4.380 0.787 RESID 58 (I): C 174.981 174.981 174.705 0.276 RESID 58 (I): CA 60.596 60.596 60.967 -0.371 RESID 58 (I): CB 40.859 40.859 38.809 2.050 RESID 58 (I): H 9.204 9.204 8.708 0.496 RESID 59 (R): N 124.047 124.047 126.072 -2.025 RESID 59 (R): HA 6.101 6.101 5.372 0.729 RESID 59 (R): C 175.144 175.144 175.049 0.095 RESID 59 (R): CA 54.091 54.091 54.214 -0.123 RESID 59 (R): CB 36.035 36.035 34.599 1.436 RESID 59 (R): H 9.467 9.467 8.660 0.807 RESID 60 (F): N 113.223 113.223 122.158 -8.935 RESID 60 (F): HA 5.204 5.204 4.882 0.322 RESID 60 (F): C 173.110 173.110 172.939 0.171 RESID 60 (F): CA 56.931 56.931 57.065 -0.134 RESID 60 (F): CB 42.380 42.380 43.871 -1.492 RESID 60 (F): H 8.451 8.451 9.023 -0.572 RESID 61 (E): N 121.333 121.333 126.853 -5.520 RESID 61 (E): HA 4.644 4.644 4.321 0.323 RESID 61 (E): C 177.147 177.147 174.382 2.765 RESID 61 (E): CA 55.965 55.965 55.510 0.455 RESID 61 (E): CB 30.698 30.698 30.793 -0.095 RESID 61 (E): H 9.572 9.572 8.204 1.367 RESID 62 (K): N 121.311 121.311 123.638 -2.327 RESID 62 (K): HA 4.343 4.343 4.381 -0.038 RESID 62 (K): C 177.398 177.398 174.016 3.382 RESID 62 (K): CA 58.185 58.185 55.577 2.608 RESID 62 (K): CB 32.937 32.937 33.705 -0.768 RESID 62 (K): H 8.160 8.160 7.971 0.189 RESID 63 (K): N 120.742 120.742 120.494 0.248 RESID 63 (K): HA 4.118 4.118 4.865 -0.747 RESID 63 (K): C 177.015 177.015 176.663 0.352 RESID 63 (K): CA 58.693 58.693 56.200 2.493 RESID 63 (K): CB 31.677 31.677 34.156 -2.479 RESID 63 (K): H 8.028 8.028 8.237 -0.209 RESID 64 (G): C 174.039 174.039 173.992 0.047 RESID 64 (G): CA 44.863 44.863 44.950 -0.087 RESID 65 (L): N 119.849 119.849 120.875 -1.026 RESID 65 (L): HA 4.624 4.624 4.794 -0.170 RESID 65 (L): C 177.493 177.493 175.626 1.867 RESID 65 (L): CA 54.128 54.128 53.519 0.609 RESID 65 (L): CB 43.686 43.686 43.993 -0.307 RESID 65 (L): H 7.836 7.836 7.867 -0.031 RESID 66 (D): N 123.296 123.296 121.061 2.235 RESID 66 (D): HA 4.672 4.672 4.576 0.096 RESID 66 (D): C 175.471 175.471 177.030 -1.559 RESID 66 (D): CA 52.820 52.820 54.123 -1.303 RESID 66 (D): CB 41.017 41.017 42.778 -1.761 RESID 66 (D): H 8.226 8.226 8.388 -0.162 RESID 67 (D): N 118.859 118.859 124.241 -5.382 RESID 67 (D): HA 4.243 4.243 4.264 -0.021 RESID 67 (D): C 178.121 178.121 177.673 0.448 RESID 67 (D): CA 58.473 58.473 56.956 1.517 RESID 67 (D): CB 41.067 41.067 41.171 -0.104 RESID 67 (D): H 8.529 8.529 8.773 -0.244 RESID 68 (D): N 119.187 119.187 119.205 -0.018 RESID 68 (D): HA 4.340 4.340 4.441 -0.101 RESID 68 (D): C 177.807 177.807 177.771 0.036 RESID 68 (D): CA 57.481 57.481 57.205 0.276 RESID 68 (D): CB 41.459 41.459 41.027 0.432 RESID 68 (D): H 8.244 8.244 8.097 0.147 RESID 69 (A): N 122.537 122.537 122.113 0.424 RESID 69 (A): HA 3.628 3.628 3.778 -0.150 RESID 69 (A): C 179.452 179.452 179.407 0.045 RESID 69 (A): CA 55.016 55.016 54.911 0.105 RESID 69 (A): CB 19.163 19.163 18.413 0.750 RESID 69 (A): H 8.191 8.191 7.747 0.444 RESID 70 (R): N 115.799 115.799 118.752 -2.953 RESID 70 (R): HA 3.723 3.723 3.943 -0.220 RESID 70 (R): C 178.183 178.183 177.975 0.208 RESID 70 (R): CA 60.348 60.348 59.263 1.085 RESID 70 (R): CB 30.612 30.612 30.150 0.462 RESID 70 (R): H 8.419 8.419 8.025 0.394 RESID 71 (K): N 118.170 118.170 119.457 -1.287 RESID 71 (K): HA 3.837 3.837 3.929 -0.092 RESID 71 (K): C 179.891 179.891 179.038 0.853 RESID 71 (K): CA 59.650 59.650 59.473 0.177 RESID 71 (K): CB 32.419 32.419 32.180 0.239 RESID 71 (K): H 7.781 7.781 7.854 -0.073 RESID 72 (K): N 119.730 119.730 118.355 1.375 RESID 72 (K): HA 3.736 3.736 3.968 -0.232 RESID 72 (K): C 178.874 178.874 178.745 0.129 RESID 72 (K): CA 59.573 59.573 58.651 0.922 RESID 72 (K): CB 32.393 32.393 31.679 0.714 RESID 72 (K): H 7.835 7.835 8.024 -0.189 RESID 73 (A): N 123.068 123.068 120.801 2.267 RESID 73 (A): HA 3.755 3.755 3.705 0.050 RESID 73 (A): C 178.246 178.246 179.401 -1.155 RESID 73 (A): CA 55.350 55.350 54.528 0.822 RESID 73 (A): CB 17.646 17.646 17.496 0.150 RESID 73 (A): H 8.343 8.343 7.258 1.085 RESID 74 (K): N 117.936 117.936 118.726 -0.790 RESID 74 (K): HA 3.644 3.644 3.243 0.401 RESID 74 (K): C 177.694 177.694 178.591 -0.897 RESID 74 (K): CA 60.321 60.321 59.194 1.127 RESID 74 (K): CB 32.675 32.675 32.135 0.540 RESID 74 (K): H 7.934 7.934 7.638 0.296 RESID 75 (K): N 116.863 116.863 119.021 -2.158 RESID 75 (K): HA 3.979 3.979 4.082 -0.103 RESID 75 (K): C 178.884 178.884 178.510 0.374 RESID 75 (K): CA 59.409 59.409 58.927 0.482 RESID 75 (K): CB 32.497 32.497 32.427 0.070 RESID 75 (K): H 7.371 7.371 7.390 -0.019 RESID 76 (W): N 121.108 121.108 122.187 -1.079 RESID 76 (W): HA 4.197 4.197 4.378 -0.181 RESID 76 (W): C 177.618 177.618 177.800 -0.182 RESID 76 (W): CA 61.726 61.726 61.424 0.302 RESID 76 (W): CB 29.993 29.993 29.062 0.930 RESID 76 (W): H 8.156 8.156 8.242 -0.086 RESID 77 (A): N 120.099 120.099 120.480 -0.381 RESID 77 (A): HA 4.099 4.099 3.787 0.312 RESID 77 (A): C 179.125 179.125 179.812 -0.687 RESID 77 (A): CA 55.648 55.648 55.050 0.598 RESID 77 (A): CB 18.319 18.319 18.221 0.098 RESID 77 (A): H 8.883 8.883 7.820 1.063 RESID 78 (L): N 116.584 116.584 118.411 -1.827 RESID 78 (L): HA 4.131 4.131 3.873 0.258 RESID 78 (L): C 179.828 179.828 179.155 0.673 RESID 78 (L): CA 57.843 57.843 57.841 0.002 RESID 78 (L): CB 41.698 41.698 41.649 0.049 RESID 78 (L): H 8.238 8.238 7.533 0.705 RESID 79 (E): N 121.435 121.435 119.709 1.726 RESID 79 (E): HA 4.103 4.103 3.915 0.188 RESID 79 (E): C 180.004 180.004 179.257 0.747 RESID 79 (E): CA 59.370 59.370 59.452 -0.082 RESID 79 (E): CB 29.122 29.122 29.506 -0.384 RESID 79 (E): H 8.296 8.296 7.954 0.342 RESID 80 (V): N 122.863 122.863 119.824 3.039 RESID 80 (V): HA 3.355 3.355 3.384 -0.029 RESID 80 (V): C 177.044 177.044 177.662 -0.618 RESID 80 (V): CA 66.469 66.469 66.720 -0.251 RESID 80 (V): CB 30.698 30.698 30.911 -0.213 RESID 80 (V): H 8.603 8.603 7.771 0.832 RESID 81 (A): N 122.490 122.490 121.389 1.101 RESID 81 (A): HA 3.733 3.733 3.835 -0.102 RESID 81 (A): C 178.529 178.529 179.809 -1.280 RESID 81 (A): CA 55.645 55.645 55.321 0.324 RESID 81 (A): CB 18.415 18.415 18.066 0.349 RESID 81 (A): H 7.684 7.684 7.768 -0.084 RESID 82 (N): N 114.569 114.569 115.076 -0.507 RESID 82 (N): HA 4.378 4.378 4.433 -0.055 RESID 82 (N): C 177.505 177.505 177.485 0.020 RESID 82 (N): CA 56.203 56.203 55.742 0.461 RESID 82 (N): CB 38.834 38.834 38.333 0.501 RESID 82 (N): H 7.752 7.752 7.948 -0.196 RESID 83 (K): N 121.384 121.384 121.408 -0.024 RESID 83 (K): HA 4.094 4.094 4.040 0.054 RESID 83 (K): C 179.037 179.037 178.590 0.447 RESID 83 (K): CA 59.075 59.075 58.516 0.560 RESID 83 (K): CB 32.148 32.148 31.924 0.224 RESID 83 (K): H 8.343 8.343 7.548 0.795 RESID 84 (I): N 120.298 120.298 118.513 1.785 RESID 84 (I): HA 3.485 3.485 3.674 -0.189 RESID 84 (I): C 177.063 177.063 177.863 -0.800 RESID 84 (I): CA 66.188 66.188 65.145 1.043 RESID 84 (I): CB 38.388 38.388 37.668 0.720 RESID 84 (I): H 8.496 8.496 7.707 0.789 RESID 85 (A): HA 3.816 3.816 3.877 -0.061 RESID 85 (A): C 179.891 179.891 179.222 0.669 RESID 85 (A): CA 55.791 55.791 55.114 0.677 RESID 85 (A): CB 18.048 18.048 17.930 0.118 RESID 85 (A): H 7.768 7.768 7.812 -0.044 RESID 86 (N): N 116.155 116.155 115.620 0.535 RESID 86 (N): HA 4.535 4.535 4.411 0.124 RESID 86 (N): C 178.423 178.423 177.304 1.119 RESID 86 (N): CA 56.106 56.106 55.615 0.491 RESID 86 (N): CB 38.784 38.784 38.614 0.170 RESID 86 (N): H 8.355 8.355 7.689 0.666 RESID 87 (E): N 120.806 120.806 118.475 2.331 RESID 87 (E): HA 4.176 4.176 4.098 0.078 RESID 87 (E): C 178.381 178.381 177.750 0.631 RESID 87 (E): CA 58.909 58.909 58.490 0.419 RESID 87 (E): CB 29.652 29.652 29.813 -0.161 RESID 87 (E): H 8.431 8.431 7.722 0.709 RESID 88 (L): N 115.825 115.825 115.488 0.337 RESID 88 (L): HA 4.356 4.356 4.561 -0.205 RESID 88 (L): C 177.442 177.442 176.668 0.774 RESID 88 (L): CA 54.577 54.577 54.660 -0.083 RESID 88 (L): CB 43.500 43.500 42.929 0.571 RESID 88 (L): H 7.547 7.547 7.530 0.017 RESID 89 (G): N 109.579 109.579 106.263 3.316 RESID 89 (G): C 174.321 174.321 173.251 1.070 RESID 89 (G): CA 46.508 46.508 45.246 1.262 RESID 89 (G): H 7.934 7.934 7.642 0.292 RESID 90 (A): N 120.990 120.990 123.411 -2.421 RESID 90 (A): HA 4.649 4.649 4.600 0.049 RESID 90 (A): C 177.053 177.053 175.515 1.538 RESID 90 (A): CA 51.074 51.074 50.774 0.300 RESID 90 (A): CB 21.819 21.819 21.486 0.333 RESID 90 (A): H 8.017 8.017 7.893 0.124 RESID 91 (K): N 120.615 120.615 119.051 1.564 RESID 91 (K): HA 4.416 4.416 4.508 -0.092 RESID 91 (K): C 175.765 175.765 176.475 -0.710 RESID 91 (K): CA 56.179 56.179 55.386 0.793 RESID 91 (K): CB 32.742 32.742 33.131 -0.389 RESID 91 (K): H 8.366 8.366 8.099 0.267 RESID 92 (Q): N 119.273 119.273 118.082 1.191 RESID 92 (Q): HA 5.161 5.161 4.548 0.613 RESID 92 (Q): C 175.136 175.136 175.714 -0.578 RESID 92 (Q): CA 54.110 54.110 54.941 -0.830 RESID 92 (Q): CB 30.681 30.681 30.541 0.140 RESID 92 (Q): H 8.495 8.495 8.449 0.046 RESID 93 (S): N 117.003 117.003 114.265 2.738 RESID 93 (S): HA 4.781 4.781 4.752 0.029 RESID 93 (S): C 173.735 173.735 174.302 -0.567 RESID 93 (S): CA 57.819 57.819 57.364 0.456 RESID 93 (S): CB 64.648 64.648 64.956 -0.308 RESID 93 (S): H 8.441 8.441 8.367 0.074 RESID 94 (T): HA 4.781 4.781 4.493 0.288 RESID 94 (T): CA 61.111 61.111 61.203 -0.092 RESID 94 (T): CB 71.032 71.032 69.401 1.631 RESID 95 (T): N 119.923 119.923 123.109 -3.186 RESID 95 (T): HA 5.098 5.098 4.522 0.576 RESID 95 (T): CA 60.438 60.438 60.112 0.326 RESID 95 (T): CB 70.780 70.780 69.672 1.108 RESID 95 (T): H 8.762 8.762 8.513 0.249 RESID 96 (T): HA 4.367 4.367 4.730 -0.363 RESID 96 (T): CA 61.740 61.740 61.213 0.527 RESID 96 (T): CB 70.992 70.992 70.605 0.387 RESID 97 (T): N 120.315 120.315 120.410 -0.095 RESID 97 (T): HA 5.363 5.363 4.733 0.630 RESID 97 (T): CA 61.379 61.379 61.800 -0.421 RESID 97 (T): CB 71.216 71.216 70.241 0.975 RESID 97 (T): H 8.999 8.999 8.432 0.567 RESID 98 (D): HA 5.192 5.192 4.929 0.263 RESID 98 (D): C 175.672 175.672 177.114 -1.442 RESID 98 (D): CA 52.593 52.593 53.474 -0.881 RESID 98 (D): CB 41.735 41.735 43.386 -1.651 RESID 99 (G): N 111.919 111.919 110.465 1.454 RESID 99 (G): C 174.049 174.049 175.618 -1.569 RESID 99 (G): CA 45.026 45.026 46.854 -1.828 RESID 99 (G): H 7.817 7.817 8.715 -0.898 RESID 100 (D): HA 4.554 4.554 4.522 0.032 RESID 100 (D): C 177.518 177.518 176.249 1.269 RESID 100 (D): CA 57.488 57.488 56.794 0.694 RESID 100 (D): CB 41.637 41.637 41.654 -0.017 RESID 101 (T): N 112.835 112.835 113.246 -0.411 RESID 101 (T): HA 4.613 4.613 4.533 0.080 RESID 101 (T): C 173.003 173.003 172.922 0.081 RESID 101 (T): CA 60.857 60.857 62.057 -1.200 RESID 101 (T): CB 70.589 70.589 72.269 -1.680 RESID 101 (T): H 7.819 7.819 7.585 0.234 RESID 102 (F): N 126.633 126.633 126.236 0.397 RESID 102 (F): HA 4.891 4.891 4.886 0.005 RESID 102 (F): C 173.286 173.286 173.210 0.076 RESID 102 (F): CA 57.173 57.173 56.385 0.788 RESID 102 (F): CB 40.719 40.719 41.589 -0.870 RESID 102 (F): H 8.581 8.581 8.247 0.334 RESID 103 (E): N 125.528 125.528 126.508 -0.980 RESID 103 (E): HA 5.237 5.237 5.012 0.225 RESID 103 (E): C 173.851 173.851 174.354 -0.503 RESID 103 (E): CA 54.060 54.060 54.305 -0.245 RESID 103 (E): CB 34.318 34.318 33.056 1.262 RESID 103 (E): H 7.986 7.986 8.375 -0.389 RESID 104 (V): N 124.582 124.582 125.275 -0.693 RESID 104 (V): HA 4.644 4.644 4.400 0.244 RESID 104 (V): C 173.763 173.763 174.934 -1.171 RESID 104 (V): CA 59.963 59.963 60.977 -1.014 RESID 104 (V): CB 34.370 34.370 33.134 1.236 RESID 104 (V): H 9.245 9.245 8.675 0.570 RESID 105 (E): N 127.755 127.755 129.076 -1.321 RESID 105 (E): HA 5.252 5.252 4.652 0.600 RESID 105 (E): C 174.572 174.572 175.093 -0.521 RESID 105 (E): CA 54.359 54.359 55.323 -0.964 RESID 105 (E): CB 32.818 32.818 31.379 1.439 RESID 105 (E): H 9.040 9.040 8.577 0.463 RESID 106 (V): N 127.452 127.452 126.179 1.273 RESID 106 (V): HA 4.768 4.768 4.178 0.590 RESID 106 (V): C 174.692 174.692 174.596 0.096 RESID 106 (V): CA 60.423 60.423 61.912 -1.489 RESID 106 (V): CB 34.142 34.142 32.104 2.038 RESID 106 (V): H 9.315 9.315 8.547 0.768 RESID 107 (I): N 127.006 127.006 128.845 -1.839 RESID 107 (I): HA 4.617 4.617 4.258 0.359 RESID 107 (I): C 176.187 176.187 175.130 1.057 RESID 107 (I): CA 60.406 60.406 58.924 1.482 RESID 107 (I): CB 38.521 38.521 36.483 2.038 RESID 107 (I): H 8.814 8.814 8.485 0.329 RESID 108 (L): N 128.313 128.313 128.917 -0.604 RESID 108 (L): HA 4.757 4.757 4.512 0.245 RESID 108 (L): C 176.058 176.058 175.972 0.086 RESID 108 (L): CA 54.124 54.124 53.629 0.495 RESID 108 (L): CB 43.074 43.074 41.690 1.384 RESID 108 (L): H 8.652 8.652 8.099 0.553 RESID 109 (E): HA 4.532 4.532 4.337 0.195 RESID 109 (E): C 175.408 175.408 175.358 0.050 RESID 109 (E): CA 55.361 55.361 55.773 -0.412 RESID 109 (E): CB 30.647 30.647 29.440 1.207 RESID 110 (L): N 125.467 125.467 126.432 -0.965 RESID 110 (L): HA 4.401 4.401 4.301 0.100 RESID 110 (L): C 176.854 176.854 176.846 0.008 RESID 110 (L): CA 54.969 54.969 53.684 1.284 RESID 110 (L): CB 42.515 42.515 40.053 2.462 RESID 110 (L): H 8.402 8.402 8.139 0.263 RESID 111 (E): N 121.575 121.575 125.555 -3.980 RESID 111 (E): HA 4.261 4.261 4.506 -0.245 RESID 111 (E): CA 56.521 56.521 56.608 -0.087 RESID 111 (E): CB 30.291 30.291 31.133 -0.842 RESID 111 (E): H 8.607 8.607 8.703 -0.096 N HA C CA CB H RESID 4 (K): ----- 0.015 1.743 0.798 -0.880 ----- RESID 5 (E): 0.669 0.069 0.648 0.192 0.782 -0.005 RESID 6 (L): -2.941 -0.071 -1.506 0.049 0.469 0.399 RESID 7 (R): -2.561 0.168 -0.534 -1.192 1.567 -0.410 RESID 8 (V): 3.134 -0.362 -0.685 0.613 0.545 0.908 RESID 9 (E): 1.029 0.216 0.219 0.952 -0.192 0.359 RESID 10 (I): 0.402 0.418 0.091 -1.178 1.788 1.100 RESID 11 (K): -3.816 0.193 0.994 1.144 -0.514 0.217 RESID 12 (I): -4.645 0.987 0.727 0.092 1.250 0.357 RESID 13 (D): 2.876 0.246 1.416 -0.359 -0.054 1.226 RESID 14 (C): 0.009 0.264 -0.562 1.417 -2.112 0.554 RESID 15 (G): -0.117 ----- -0.263 0.249 ----- 0.240 RESID 16 (N): ----- 0.540 1.000 -1.462 1.016 ----- RESID 17 (D): -1.511 -0.093 -0.021 1.330 0.456 0.354 RESID 18 (D): -6.047 0.052 0.032 -0.863 1.398 0.175 RESID 19 (K): -3.161 0.089 1.308 -0.177 -1.610 0.340 RESID 20 (E): -2.105 0.064 -0.127 0.616 0.473 0.168 RESID 21 (T): 0.352 -0.021 0.099 -0.225 0.336 0.202 RESID 22 (T): 2.091 -0.087 -0.843 1.417 -0.281 0.312 RESID 23 (Y): -0.247 0.058 -1.585 -0.440 2.143 0.709 RESID 24 (D): -2.177 0.034 -2.186 0.072 -0.196 -0.219 RESID 25 (L): 4.606 -0.675 0.863 -1.550 -1.954 0.860 RESID 26 (Y): 5.471 -0.569 1.269 -0.357 -2.238 0.194 RESID 27 (F): -6.728 0.341 1.053 1.793 0.223 -1.137 RESID 28 (S): -6.454 0.121 0.803 -0.124 -1.289 0.540 RESID 29 (K): 5.816 0.676 1.053 -0.573 -2.759 0.580 RESID 30 (A): ----- -0.323 ----- 0.164 0.410 ----- RESID 31 (E): 0.087 0.037 0.092 0.476 0.052 0.239 RESID 32 (E): 1.591 0.067 0.475 0.597 0.518 0.573 RESID 33 (A): 0.691 0.088 0.480 0.413 -0.238 0.267 RESID 34 (K): 1.144 0.094 0.770 -0.369 0.181 -0.054 RESID 35 (E): 1.245 0.022 0.237 0.240 -0.359 0.399 RESID 36 (L): 0.449 0.031 -1.435 0.312 0.942 0.488 RESID 37 (L): -0.567 -0.148 -0.051 0.434 0.374 -0.638 RESID 38 (K): -1.117 -0.146 -0.696 -0.076 0.460 -0.384 RESID 39 (K): -1.438 0.148 0.365 -0.448 0.224 0.084 RESID 40 (V): 0.423 0.203 1.150 0.421 0.087 1.029 RESID 41 (A): -1.730 0.032 -0.214 -0.213 0.480 0.320 RESID 42 (E): -0.235 -0.020 0.409 0.551 0.447 0.171 RESID 43 (K): 0.094 0.006 0.627 0.049 -0.476 0.398 RESID 44 (A): -0.033 -0.145 -0.319 0.426 -0.725 0.359 RESID 45 (A): -1.583 -0.052 -0.177 0.847 -0.387 0.645 RESID 46 (D): -1.304 0.018 -0.306 0.491 0.902 0.066 RESID 47 (K): 0.876 0.030 -0.161 1.048 0.444 0.064 RESID 48 (I): 1.417 -0.435 1.235 1.172 0.488 1.277 RESID 49 (K): 0.202 -0.061 0.894 0.597 0.166 0.363 RESID 50 (K): 0.244 0.021 1.433 1.090 -0.056 0.350 RESID 51 (Q): -2.262 0.076 2.961 0.706 -1.803 0.862 RESID 52 (G): -3.015 ----- -0.173 0.747 ----- -0.627 RESID 53 (C): -8.145 0.149 -1.305 -0.086 2.691 -0.388 RESID 54 (K): 0.988 0.267 -1.178 -0.120 1.538 1.040 RESID 55 (R): -3.077 0.795 1.073 -0.906 0.430 0.350 RESID 56 (V): -4.391 0.438 -1.443 -0.281 0.526 -0.072 RESID 57 (K): -0.376 0.939 0.090 -0.566 1.403 -0.112 RESID 58 (I): -0.747 0.787 0.276 -0.371 2.050 0.496 RESID 59 (R): -2.025 0.729 0.095 -0.123 1.436 0.807 RESID 60 (F): -8.935 0.322 0.171 -0.134 -1.492 -0.572 RESID 61 (E): -5.520 0.323 2.765 0.455 -0.095 1.367 RESID 62 (K): -2.327 -0.038 3.382 2.608 -0.768 0.189 RESID 63 (K): 0.248 -0.747 0.352 2.493 -2.479 -0.209 RESID 64 (G): ----- ----- 0.047 -0.087 ----- ----- RESID 65 (L): -1.026 -0.170 1.867 0.609 -0.307 -0.031 RESID 66 (D): 2.235 0.096 -1.559 -1.303 -1.761 -0.162 RESID 67 (D): -5.382 -0.021 0.448 1.517 -0.104 -0.244 RESID 68 (D): -0.018 -0.101 0.036 0.276 0.432 0.147 RESID 69 (A): 0.424 -0.150 0.045 0.105 0.750 0.444 RESID 70 (R): -2.953 -0.220 0.208 1.085 0.462 0.394 RESID 71 (K): -1.287 -0.092 0.853 0.177 0.239 -0.073 RESID 72 (K): 1.375 -0.232 0.129 0.922 0.714 -0.189 RESID 73 (A): 2.267 0.050 -1.155 0.822 0.150 1.085 RESID 74 (K): -0.790 0.401 -0.897 1.127 0.540 0.296 RESID 75 (K): -2.158 -0.103 0.374 0.482 0.070 -0.019 RESID 76 (W): -1.079 -0.181 -0.182 0.302 0.930 -0.086 RESID 77 (A): -0.381 0.312 -0.687 0.598 0.098 1.063 RESID 78 (L): -1.827 0.258 0.673 0.002 0.049 0.705 RESID 79 (E): 1.726 0.188 0.747 -0.082 -0.384 0.342 RESID 80 (V): 3.039 -0.029 -0.618 -0.251 -0.213 0.832 RESID 81 (A): 1.101 -0.102 -1.280 0.324 0.349 -0.084 RESID 82 (N): -0.507 -0.055 0.020 0.461 0.501 -0.196 RESID 83 (K): -0.024 0.054 0.447 0.560 0.224 0.795 RESID 84 (I): 1.785 -0.189 -0.800 1.043 0.720 0.789 RESID 85 (A): ----- -0.061 0.669 0.677 0.118 -0.044 RESID 86 (N): 0.535 0.124 1.119 0.491 0.170 0.666 RESID 87 (E): 2.331 0.078 0.631 0.419 -0.161 0.709 RESID 88 (L): 0.337 -0.205 0.774 -0.083 0.571 0.017 RESID 89 (G): 3.316 ----- 1.070 1.262 ----- 0.292 RESID 90 (A): -2.421 0.049 1.538 0.300 0.333 0.124 RESID 91 (K): 1.564 -0.092 -0.710 0.793 -0.389 0.267 RESID 92 (Q): 1.191 0.613 -0.578 -0.830 0.140 0.046 RESID 93 (S): 2.738 0.029 -0.567 0.456 -0.308 0.074 RESID 94 (T): ----- 0.288 ----- -0.092 1.631 ----- RESID 95 (T): -3.186 0.576 ----- 0.326 1.108 0.249 RESID 96 (T): ----- -0.363 ----- 0.527 0.387 ----- RESID 97 (T): -0.095 0.630 ----- -0.421 0.975 0.567 RESID 98 (D): ----- 0.263 -1.442 -0.881 -1.651 ----- RESID 99 (G): 1.454 ----- -1.569 -1.828 ----- -0.898 RESID 100 (D): ----- 0.032 1.269 0.694 -0.017 ----- RESID 101 (T): -0.411 0.080 0.081 -1.200 -1.680 0.234 RESID 102 (F): 0.397 0.005 0.076 0.788 -0.870 0.334 RESID 103 (E): -0.980 0.225 -0.503 -0.245 1.262 -0.389 RESID 104 (V): -0.693 0.244 -1.171 -1.014 1.236 0.570 RESID 105 (E): -1.321 0.600 -0.521 -0.964 1.439 0.463 RESID 106 (V): 1.273 0.590 0.096 -1.489 2.038 0.768 RESID 107 (I): -1.839 0.359 1.057 1.482 2.038 0.329 RESID 108 (L): -0.604 0.245 0.086 0.495 1.384 0.553 RESID 109 (E): ----- 0.195 0.050 -0.412 1.207 ----- RESID 110 (L): -0.965 0.100 0.008 1.284 2.462 0.263 RESID 111 (E): -3.980 -0.245 ----- -0.087 -0.842 -0.096 DATA CS_STAT_INFO N RMS: 2.688 ppm Count: 98 Average Difference: 0.612 +/- 2.630 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 104 Average Difference: -0.096 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 102 Average Difference: -0.167 +/- 0.987 ppm DATA CS_STAT_INFO CA RMS: 0.831 ppm Count: 109 Average Difference: -0.221 +/- 0.805 ppm DATA CS_STAT_INFO CB RMS: 1.090 ppm Count: 104 Average Difference: -0.225 +/- 1.071 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 99 Average Difference: -0.284 +/- 0.462 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.120 4.120 4.395 -0.275 RESID 2 (A): CA 52.161 52.161 51.831 0.330 RESID 2 (A): CB 19.392 19.392 18.887 0.504 RESID 4 (K): HA 4.378 4.378 4.347 0.031 RESID 4 (K): C 176.563 176.563 174.837 1.726 RESID 4 (K): CA 56.384 56.384 55.860 0.524 RESID 4 (K): CB 33.156 33.156 33.584 -0.428 RESID 5 (E): N 122.511 122.511 125.524 -3.013 RESID 5 (E): HA 4.377 4.377 4.237 0.140 RESID 5 (E): C 176.099 176.099 175.244 0.855 RESID 5 (E): CA 56.384 56.384 55.497 0.887 RESID 5 (E): CB 29.803 29.803 29.907 -0.104 RESID 5 (E): H 8.601 8.601 8.388 0.213 RESID 6 (L): N 124.063 124.063 127.757 -3.694 RESID 6 (L): HA 4.399 4.399 4.388 0.011 RESID 6 (L): C 175.082 175.082 176.574 -1.492 RESID 6 (L): CA 54.725 54.725 54.376 0.349 RESID 6 (L): CB 42.213 42.213 41.655 0.558 RESID 6 (L): H 8.409 8.409 8.568 -0.159 RESID 7 (R): N 122.244 122.244 124.476 -2.232 RESID 7 (R): HA 4.445 4.445 4.632 -0.187 RESID 7 (R): C 174.768 174.768 175.266 -0.498 RESID 7 (R): CA 54.690 54.690 56.824 -2.134 RESID 7 (R): CB 32.090 32.090 30.640 1.450 RESID 7 (R): H 8.016 8.016 8.467 -0.451 RESID 8 (V): N 123.767 123.767 124.343 -0.576 RESID 8 (V): HA 4.292 4.292 4.767 -0.475 RESID 8 (V): C 173.562 173.562 174.583 -1.021 RESID 8 (V): CA 60.842 60.842 61.653 -0.811 RESID 8 (V): CB 34.184 34.184 33.411 0.773 RESID 8 (V): H 8.659 8.659 9.013 -0.354 RESID 9 (E): N 127.779 127.779 129.101 -1.322 RESID 9 (E): HA 4.890 4.890 5.235 -0.345 RESID 9 (E): C 175.446 175.446 175.675 -0.229 RESID 9 (E): CA 55.483 55.483 54.639 0.844 RESID 9 (E): CB 30.750 30.750 31.026 -0.276 RESID 9 (E): H 8.513 8.513 8.442 0.071 RESID 10 (I): N 127.770 127.770 128.490 -0.720 RESID 10 (I): HA 4.900 4.900 4.355 0.545 RESID 10 (I): C 174.981 174.981 174.688 0.293 RESID 10 (I): CA 58.424 58.424 59.848 -1.424 RESID 10 (I): CB 38.645 38.645 37.213 1.432 RESID 10 (I): H 9.199 9.199 9.063 0.136 RESID 11 (K): N 125.866 125.866 129.888 -4.022 RESID 11 (K): HA 5.438 5.438 4.668 0.770 RESID 11 (K): C 175.835 175.835 174.514 1.321 RESID 11 (K): CA 54.817 54.817 54.164 0.653 RESID 11 (K): CB 35.060 35.060 34.133 0.927 RESID 11 (K): H 9.257 9.257 8.967 0.290 RESID 12 (I): N 121.799 121.799 127.062 -5.263 RESID 12 (I): HA 5.299 5.299 4.328 0.971 RESID 12 (I): C 175.132 175.132 173.967 1.165 RESID 12 (I): CA 59.134 59.134 59.088 0.046 RESID 12 (I): CB 39.666 39.666 38.378 1.288 RESID 12 (I): H 9.075 9.075 8.670 0.405 RESID 13 (D): N 129.263 129.263 127.281 1.982 RESID 13 (D): HA 5.209 5.209 4.900 0.309 RESID 13 (D): C 175.898 175.898 175.117 0.781 RESID 13 (D): CA 52.731 52.731 52.900 -0.169 RESID 13 (D): CB 43.750 43.750 43.153 0.597 RESID 13 (D): H 9.415 9.415 8.194 1.221 RESID 14 (C): N 122.767 122.767 124.656 -1.889 RESID 14 (C): HA 4.932 4.932 4.796 0.136 RESID 14 (C): C 174.228 174.228 175.027 -0.799 RESID 14 (C): CA 58.269 58.269 56.801 1.468 RESID 14 (C): CB 28.447 28.447 28.284 0.163 RESID 14 (C): H 9.274 9.274 8.444 0.830 RESID 15 (G): N 110.606 110.606 117.205 -6.599 RESID 15 (G): C 173.986 173.986 173.787 0.199 RESID 15 (G): CA 45.892 45.892 46.306 -0.414 RESID 15 (G): H 8.919 8.919 8.520 0.399 RESID 16 (N): HA 4.796 4.796 4.676 0.120 RESID 16 (N): C 175.157 175.157 175.252 -0.095 RESID 16 (N): CA 53.181 53.181 53.487 -0.306 RESID 16 (N): CB 38.955 38.955 39.233 -0.279 RESID 17 (D): N 118.767 118.767 121.851 -3.084 RESID 17 (D): HA 4.589 4.589 4.772 -0.183 RESID 17 (D): C 175.493 175.493 175.030 0.463 RESID 17 (D): CA 54.533 54.533 53.584 0.949 RESID 17 (D): CB 40.992 40.992 40.042 0.950 RESID 17 (D): H 8.409 8.409 8.444 -0.035 RESID 18 (D): N 119.912 119.912 119.929 -0.017 RESID 18 (D): HA 4.606 4.606 4.675 -0.069 RESID 18 (D): C 175.870 175.870 174.961 0.909 RESID 18 (D): CA 54.242 54.242 53.861 0.381 RESID 18 (D): CB 41.116 41.116 43.521 -2.405 RESID 18 (D): H 8.291 8.291 7.530 0.761 RESID 19 (K): N 120.828 120.828 124.404 -3.576 RESID 19 (K): HA 4.439 4.439 4.292 0.147 RESID 19 (K): C 176.121 176.121 176.613 -0.492 RESID 19 (K): CA 55.646 55.646 56.587 -0.941 RESID 19 (K): CB 33.015 33.015 32.102 0.913 RESID 19 (K): H 8.140 8.140 8.354 -0.214 RESID 20 (E): N 123.292 123.292 125.579 -2.287 RESID 20 (E): HA 4.540 4.540 4.204 0.336 RESID 20 (E): C 176.413 176.413 176.857 -0.444 RESID 20 (E): CA 56.518 56.518 56.539 -0.021 RESID 20 (E): CB 30.543 30.543 29.994 0.548 RESID 20 (E): H 8.645 8.645 8.598 0.047 RESID 21 (T): N 119.747 119.747 120.153 -0.406 RESID 21 (T): HA 4.517 4.517 4.514 0.003 RESID 21 (T): C 173.148 173.148 173.224 -0.076 RESID 21 (T): CA 61.989 61.989 62.081 -0.092 RESID 21 (T): CB 70.485 70.485 70.594 -0.109 RESID 21 (T): H 8.589 8.589 8.156 0.433 RESID 22 (T): N 119.539 119.539 122.645 -3.106 RESID 22 (T): HA 5.342 5.342 5.150 0.192 RESID 22 (T): C 173.148 173.148 173.278 -0.130 RESID 22 (T): CA 60.977 60.977 61.162 -0.185 RESID 22 (T): CB 70.490 70.490 70.891 -0.401 RESID 22 (T): H 8.191 8.191 8.330 -0.139 RESID 23 (Y): N 123.279 123.279 126.532 -3.253 RESID 23 (Y): HA 4.654 4.654 4.637 0.017 RESID 23 (Y): C 173.400 173.400 174.532 -1.132 RESID 23 (Y): CA 56.982 56.982 56.818 0.164 RESID 23 (Y): CB 42.318 42.318 40.205 2.113 RESID 23 (Y): H 9.268 9.268 9.094 0.174 RESID 24 (D): N 121.837 121.837 124.482 -2.645 RESID 24 (D): HA 4.844 4.844 5.300 -0.456 RESID 24 (D): C 173.400 173.400 175.448 -2.048 RESID 24 (D): CA 53.469 53.469 53.905 -0.436 RESID 24 (D): CB 41.941 41.941 41.287 0.654 RESID 24 (D): H 8.484 8.484 8.670 -0.186 RESID 25 (L): N 126.268 126.268 121.396 4.872 RESID 25 (L): HA 4.100 4.100 4.725 -0.625 RESID 25 (L): C 174.677 174.677 175.319 -0.642 RESID 25 (L): CA 52.733 52.733 53.529 -0.796 RESID 25 (L): CB 42.626 42.626 44.617 -1.991 RESID 25 (L): H 8.619 8.619 8.242 0.377 RESID 26 (Y): N 123.695 123.695 120.437 3.258 RESID 26 (Y): HA 4.635 4.635 5.188 -0.553 RESID 26 (Y): C 176.833 176.833 176.322 0.511 RESID 26 (Y): CA 56.282 56.282 55.833 0.449 RESID 26 (Y): CB 38.143 38.143 38.422 -0.279 RESID 26 (Y): H 8.465 8.465 8.324 0.141 RESID 27 (F): N 119.951 119.951 128.296 -8.345 RESID 27 (F): HA 4.786 4.786 4.426 0.360 RESID 27 (F): C 176.205 176.205 174.332 1.873 RESID 27 (F): CA 60.136 60.136 56.711 3.425 RESID 27 (F): CB 38.455 38.455 38.196 0.259 RESID 27 (F): H 7.991 7.991 8.537 -0.546 RESID 28 (S): N 114.987 114.987 124.195 -9.208 RESID 28 (S): HA 4.455 4.455 4.193 0.262 RESID 28 (S): C 174.517 174.517 174.120 0.397 RESID 28 (S): CA 59.489 59.489 58.327 1.162 RESID 28 (S): CB 62.828 62.828 64.024 -1.196 RESID 28 (S): H 8.508 8.508 7.823 0.685 RESID 29 (K): N 123.721 123.721 124.269 -0.548 RESID 29 (K): HA 4.653 4.653 3.688 0.965 RESID 29 (K): C 175.954 175.954 175.607 0.347 RESID 29 (K): CA 54.695 54.695 56.966 -2.271 RESID 29 (K): CB 31.548 31.548 30.442 1.106 RESID 29 (K): H 7.723 7.723 8.330 -0.607 RESID 30 (A): HA 4.072 4.072 4.398 -0.326 RESID 30 (A): CA 55.547 55.547 51.591 3.956 RESID 30 (A): CB 18.771 18.771 20.280 -1.509 RESID 31 (E): N 117.703 117.703 119.226 -1.523 RESID 31 (E): HA 4.178 4.178 4.093 0.085 RESID 31 (E): C 179.251 179.251 177.857 1.394 RESID 31 (E): CA 59.596 59.596 58.793 0.803 RESID 31 (E): CB 28.599 28.599 29.564 -0.966 RESID 31 (E): H 9.034 9.034 8.774 0.260 RESID 32 (E): N 121.084 121.084 118.581 2.503 RESID 32 (E): HA 4.185 4.185 4.025 0.160 RESID 32 (E): C 179.251 179.251 178.305 0.946 RESID 32 (E): CA 59.217 59.217 58.959 0.258 RESID 32 (E): CB 29.331 29.331 29.204 0.127 RESID 32 (E): H 8.046 8.046 8.772 -0.726 RESID 33 (A): N 122.906 122.906 121.519 1.387 RESID 33 (A): HA 4.090 4.090 3.917 0.173 RESID 33 (A): C 180.244 180.244 179.584 0.660 RESID 33 (A): CA 55.519 55.519 54.988 0.531 RESID 33 (A): CB 17.968 17.968 18.117 -0.149 RESID 33 (A): H 8.383 8.383 7.764 0.619 RESID 34 (K): N 119.560 119.560 118.145 1.415 RESID 34 (K): HA 4.190 4.190 4.184 0.006 RESID 34 (K): C 179.198 179.198 178.460 0.738 RESID 34 (K): CA 59.481 59.481 59.571 -0.090 RESID 34 (K): CB 32.452 32.452 32.218 0.234 RESID 34 (K): H 7.885 7.885 8.011 -0.126 RESID 35 (E): N 121.053 121.053 119.947 1.106 RESID 35 (E): HA 4.181 4.181 4.172 0.009 RESID 35 (E): C 179.288 179.288 179.002 0.286 RESID 35 (E): CA 59.391 59.391 59.178 0.213 RESID 35 (E): CB 29.344 29.344 29.538 -0.194 RESID 35 (E): H 8.042 8.042 7.486 0.556 RESID 36 (L): N 121.053 121.053 120.717 0.336 RESID 36 (L): HA 4.237 4.237 4.168 0.069 RESID 36 (L): C 177.982 177.982 179.252 -1.270 RESID 36 (L): CA 57.737 57.737 57.339 0.398 RESID 36 (L): CB 41.941 41.941 41.065 0.876 RESID 36 (L): H 8.434 8.434 8.097 0.337 RESID 37 (L): N 120.035 120.035 121.105 -1.070 RESID 37 (L): HA 3.616 3.616 3.789 -0.173 RESID 37 (L): C 178.070 178.070 178.271 -0.201 RESID 37 (L): CA 59.549 59.549 58.772 0.777 RESID 37 (L): CB 42.148 42.148 41.782 0.365 RESID 37 (L): H 7.883 7.883 8.536 -0.653 RESID 38 (K): N 116.604 116.604 118.383 -1.779 RESID 38 (K): HA 3.796 3.796 3.908 -0.112 RESID 38 (K): C 178.246 178.246 178.851 -0.605 RESID 38 (K): CA 59.515 59.515 59.502 0.013 RESID 38 (K): CB 32.595 32.595 32.179 0.416 RESID 38 (K): H 7.102 7.102 7.565 -0.463 RESID 39 (K): N 118.823 118.823 119.153 -0.330 RESID 39 (K): HA 4.155 4.155 3.991 0.164 RESID 39 (K): C 179.464 179.464 179.133 0.331 RESID 39 (K): CA 59.126 59.126 59.383 -0.257 RESID 39 (K): CB 32.694 32.694 32.468 0.226 RESID 39 (K): H 7.752 7.752 7.439 0.313 RESID 40 (V): N 119.336 119.336 118.888 0.448 RESID 40 (V): HA 3.353 3.353 3.369 -0.016 RESID 40 (V): C 178.612 178.612 177.518 1.094 RESID 40 (V): CA 66.336 66.336 66.161 0.175 RESID 40 (V): CB 31.152 31.152 31.210 -0.059 RESID 40 (V): H 8.925 8.925 7.711 1.214 RESID 41 (A): N 120.709 120.709 122.675 -1.966 RESID 41 (A): HA 3.895 3.895 3.934 -0.039 RESID 41 (A): C 179.163 179.163 179.366 -0.203 RESID 41 (A): CA 55.025 55.025 55.291 -0.266 RESID 41 (A): CB 18.695 18.695 18.386 0.309 RESID 41 (A): H 8.001 8.001 7.760 0.241 RESID 42 (E): N 117.330 117.330 116.729 0.601 RESID 42 (E): HA 3.936 3.936 4.058 -0.122 RESID 42 (E): C 179.452 179.452 178.965 0.487 RESID 42 (E): CA 59.611 59.611 58.540 1.071 RESID 42 (E): CB 29.739 29.739 28.815 0.924 RESID 42 (E): H 8.197 8.197 7.665 0.532 RESID 43 (K): N 119.586 119.586 120.535 -0.949 RESID 43 (K): HA 4.198 4.198 4.307 -0.109 RESID 43 (K): C 179.595 179.595 178.972 0.623 RESID 43 (K): CA 58.769 58.769 58.898 -0.129 RESID 43 (K): CB 32.071 32.071 32.259 -0.188 RESID 43 (K): H 8.119 8.119 7.655 0.464 RESID 44 (A): N 121.948 121.948 120.119 1.829 RESID 44 (A): HA 4.266 4.266 4.178 0.088 RESID 44 (A): C 178.937 178.937 179.070 -0.133 RESID 44 (A): CA 54.990 54.990 54.550 0.440 RESID 44 (A): CB 17.801 17.801 18.407 -0.606 RESID 44 (A): H 8.396 8.396 8.038 0.358 RESID 45 (A): N 118.814 118.814 121.121 -2.307 RESID 45 (A): HA 3.957 3.957 3.963 -0.006 RESID 45 (A): C 178.887 178.887 179.058 -0.171 RESID 45 (A): CA 55.568 55.568 54.659 0.909 RESID 45 (A): CB 18.027 18.027 18.283 -0.256 RESID 45 (A): H 8.519 8.519 7.539 0.980 RESID 46 (D): N 116.930 116.930 117.721 -0.791 RESID 46 (D): HA 4.399 4.399 4.391 0.008 RESID 46 (D): C 178.020 178.020 178.186 -0.166 RESID 46 (D): CA 57.640 57.640 57.298 0.342 RESID 46 (D): CB 41.836 41.836 40.502 1.334 RESID 46 (D): H 7.852 7.852 7.953 -0.101 RESID 47 (K): N 119.467 119.467 117.987 1.480 RESID 47 (K): HA 4.093 4.093 4.187 -0.094 RESID 47 (K): C 178.924 178.924 178.624 0.300 RESID 47 (K): CA 59.672 59.672 57.672 2.000 RESID 47 (K): CB 32.511 32.511 32.199 0.312 RESID 47 (K): H 7.692 7.692 7.325 0.367 RESID 48 (I): N 119.929 119.929 119.089 0.840 RESID 48 (I): HA 3.740 3.740 3.861 -0.121 RESID 48 (I): C 179.025 179.025 177.375 1.650 RESID 48 (I): CA 64.978 64.978 62.598 2.380 RESID 48 (I): CB 38.292 38.292 36.683 1.609 RESID 48 (I): H 8.585 8.585 7.759 0.826 RESID 49 (K): N 119.534 119.534 118.495 1.039 RESID 49 (K): HA 4.017 4.017 3.738 0.279 RESID 49 (K): C 179.025 179.025 177.801 1.224 RESID 49 (K): CA 59.647 59.647 58.572 1.075 RESID 49 (K): CB 32.601 32.601 32.208 0.393 RESID 49 (K): H 8.353 8.353 7.600 0.753 RESID 50 (K): N 117.423 117.423 116.474 0.949 RESID 50 (K): HA 4.216 4.216 3.998 0.218 RESID 50 (K): C 178.510 178.510 177.793 0.717 RESID 50 (K): CA 58.497 58.497 58.339 0.158 RESID 50 (K): CB 33.322 33.322 32.846 0.476 RESID 50 (K): H 7.996 7.996 7.392 0.604 RESID 51 (Q): N 115.137 115.137 113.761 1.376 RESID 51 (Q): HA 4.481 4.481 4.617 -0.136 RESID 51 (Q): C 177.292 177.292 175.829 1.463 RESID 51 (Q): CA 56.007 56.007 56.746 -0.739 RESID 51 (Q): CB 29.940 29.940 31.977 -2.037 RESID 51 (Q): H 8.384 8.384 7.523 0.861 RESID 52 (G): N 109.119 109.119 106.312 2.807 RESID 52 (G): C 174.391 174.391 173.268 1.123 RESID 52 (G): CA 46.560 46.560 45.426 1.134 RESID 52 (G): H 8.218 8.218 8.473 -0.255 RESID 53 (C): N 116.935 116.935 118.864 -1.929 RESID 53 (C): HA 4.485 4.485 4.151 0.334 RESID 53 (C): C 173.989 173.989 175.155 -1.166 RESID 53 (C): CA 58.148 58.148 59.065 -0.917 RESID 53 (C): CB 28.714 28.714 26.572 2.142 RESID 53 (C): H 7.623 7.623 8.156 -0.533 RESID 54 (K): N 120.659 120.659 120.949 -0.290 RESID 54 (K): HA 4.500 4.500 4.487 0.013 RESID 54 (K): C 174.793 174.793 176.447 -1.654 RESID 54 (K): CA 56.326 56.326 56.493 -0.167 RESID 54 (K): CB 33.710 33.710 32.815 0.895 RESID 54 (K): H 8.765 8.765 8.681 0.084 RESID 55 (R): N 117.927 117.927 119.321 -1.394 RESID 55 (R): HA 5.443 5.443 4.500 0.943 RESID 55 (R): C 174.517 174.517 173.273 1.244 RESID 55 (R): CA 54.589 54.589 56.155 -1.566 RESID 55 (R): CB 33.616 33.616 32.849 0.767 RESID 55 (R): H 7.603 7.603 7.624 -0.021 RESID 56 (V): N 122.079 122.079 126.312 -4.233 RESID 56 (V): HA 4.825 4.825 4.466 0.359 RESID 56 (V): C 173.311 173.311 174.197 -0.886 RESID 56 (V): CA 60.285 60.285 61.094 -0.809 RESID 56 (V): CB 34.930 34.930 35.555 -0.625 RESID 56 (V): H 8.853 8.853 8.848 0.005 RESID 57 (K): N 125.849 125.849 126.394 -0.545 RESID 57 (K): HA 5.604 5.604 4.700 0.904 RESID 57 (K): C 174.881 174.881 174.808 0.073 RESID 57 (K): CA 54.738 54.738 55.256 -0.518 RESID 57 (K): CB 35.935 35.935 35.374 0.561 RESID 57 (K): H 8.819 8.819 9.022 -0.203 RESID 58 (I): N 125.213 125.213 125.711 -0.498 RESID 58 (I): HA 5.167 5.167 4.352 0.815 RESID 58 (I): C 174.981 174.981 175.049 -0.068 RESID 58 (I): CA 60.596 60.596 60.982 -0.386 RESID 58 (I): CB 40.859 40.859 38.809 2.050 RESID 58 (I): H 9.204 9.204 8.661 0.543 RESID 59 (R): N 124.047 124.047 127.250 -3.203 RESID 59 (R): HA 6.101 6.101 4.841 1.260 RESID 59 (R): C 175.144 175.144 174.857 0.287 RESID 59 (R): CA 54.091 54.091 54.709 -0.618 RESID 59 (R): CB 36.035 36.035 33.900 2.135 RESID 59 (R): H 9.467 9.467 8.849 0.618 RESID 60 (F): N 113.223 113.223 122.264 -9.041 RESID 60 (F): HA 5.204 5.204 5.047 0.157 RESID 60 (F): C 173.110 173.110 173.337 -0.227 RESID 60 (F): CA 56.931 56.931 56.913 0.017 RESID 60 (F): CB 42.380 42.380 43.621 -1.241 RESID 60 (F): H 8.451 8.451 8.550 -0.099 RESID 61 (E): N 121.333 121.333 126.083 -4.750 RESID 61 (E): HA 4.644 4.644 4.418 0.226 RESID 61 (E): C 177.147 177.147 175.199 1.948 RESID 61 (E): CA 55.965 55.965 55.229 0.736 RESID 61 (E): CB 30.698 30.698 29.742 0.956 RESID 61 (E): H 9.572 9.572 8.401 1.171 RESID 62 (K): N 121.311 121.311 123.435 -2.124 RESID 62 (K): HA 4.343 4.343 3.996 0.347 RESID 62 (K): C 177.398 177.398 175.589 1.809 RESID 62 (K): CA 58.185 58.185 55.846 2.339 RESID 62 (K): CB 32.937 32.937 32.679 0.258 RESID 62 (K): H 8.160 8.160 8.242 -0.082 RESID 63 (K): N 120.742 120.742 119.606 1.136 RESID 63 (K): HA 4.118 4.118 4.236 -0.118 RESID 63 (K): C 177.015 177.015 176.649 0.366 RESID 63 (K): CA 58.693 58.693 56.010 2.683 RESID 63 (K): CB 31.677 31.677 30.871 0.806 RESID 63 (K): H 8.028 8.028 7.696 0.332 RESID 64 (G): C 174.039 174.039 173.216 0.823 RESID 64 (G): CA 44.863 44.863 45.676 -0.813 RESID 65 (L): N 119.849 119.849 118.581 1.268 RESID 65 (L): HA 4.624 4.624 4.797 -0.173 RESID 65 (L): C 177.493 177.493 175.120 2.373 RESID 65 (L): CA 54.128 54.128 53.087 1.041 RESID 65 (L): CB 43.686 43.686 43.802 -0.116 RESID 65 (L): H 7.836 7.836 7.773 0.063 RESID 66 (D): N 123.296 123.296 121.042 2.254 RESID 66 (D): HA 4.672 4.672 4.690 -0.018 RESID 66 (D): C 175.471 175.471 176.924 -1.453 RESID 66 (D): CA 52.820 52.820 54.965 -2.145 RESID 66 (D): CB 41.017 41.017 41.902 -0.885 RESID 66 (D): H 8.226 8.226 8.402 -0.176 RESID 67 (D): N 118.859 118.859 122.150 -3.291 RESID 67 (D): HA 4.243 4.243 4.353 -0.110 RESID 67 (D): C 178.121 178.121 177.799 0.322 RESID 67 (D): CA 58.473 58.473 56.798 1.675 RESID 67 (D): CB 41.067 41.067 41.203 -0.136 RESID 67 (D): H 8.529 8.529 8.882 -0.353 RESID 68 (D): N 119.187 119.187 119.116 0.071 RESID 68 (D): HA 4.340 4.340 4.403 -0.063 RESID 68 (D): C 177.807 177.807 177.916 -0.109 RESID 68 (D): CA 57.481 57.481 57.480 0.001 RESID 68 (D): CB 41.459 41.459 40.636 0.823 RESID 68 (D): H 8.244 8.244 8.567 -0.323 RESID 69 (A): N 122.537 122.537 121.908 0.629 RESID 69 (A): HA 3.628 3.628 4.265 -0.637 RESID 69 (A): C 179.452 179.452 179.877 -0.425 RESID 69 (A): CA 55.016 55.016 55.006 0.010 RESID 69 (A): CB 19.163 19.163 18.316 0.847 RESID 69 (A): H 8.191 8.191 7.400 0.791 RESID 70 (R): N 115.799 115.799 118.900 -3.101 RESID 70 (R): HA 3.723 3.723 4.113 -0.390 RESID 70 (R): C 178.183 178.183 178.203 -0.020 RESID 70 (R): CA 60.348 60.348 58.699 1.649 RESID 70 (R): CB 30.612 30.612 29.997 0.615 RESID 70 (R): H 8.419 8.419 7.910 0.509 RESID 71 (K): N 118.170 118.170 119.343 -1.173 RESID 71 (K): HA 3.837 3.837 4.003 -0.166 RESID 71 (K): C 179.891 179.891 178.685 1.206 RESID 71 (K): CA 59.650 59.650 59.562 0.088 RESID 71 (K): CB 32.419 32.419 32.337 0.083 RESID 71 (K): H 7.781 7.781 8.011 -0.230 RESID 72 (K): N 119.730 119.730 118.007 1.723 RESID 72 (K): HA 3.736 3.736 4.184 -0.448 RESID 72 (K): C 178.874 178.874 178.692 0.182 RESID 72 (K): CA 59.573 59.573 58.904 0.669 RESID 72 (K): CB 32.393 32.393 32.243 0.150 RESID 72 (K): H 7.835 7.835 8.055 -0.220 RESID 73 (A): N 123.068 123.068 122.501 0.567 RESID 73 (A): HA 3.755 3.755 3.616 0.139 RESID 73 (A): C 178.246 178.246 179.054 -0.808 RESID 73 (A): CA 55.350 55.350 54.324 1.026 RESID 73 (A): CB 17.646 17.646 17.340 0.306 RESID 73 (A): H 8.343 8.343 7.906 0.437 RESID 74 (K): N 117.936 117.936 119.390 -1.454 RESID 74 (K): HA 3.644 3.644 4.004 -0.360 RESID 74 (K): C 177.694 177.694 178.337 -0.643 RESID 74 (K): CA 60.321 60.321 59.498 0.823 RESID 74 (K): CB 32.675 32.675 32.151 0.524 RESID 74 (K): H 7.934 7.934 7.723 0.211 RESID 75 (K): N 116.863 116.863 119.428 -2.565 RESID 75 (K): HA 3.979 3.979 3.962 0.017 RESID 75 (K): C 178.884 178.884 178.569 0.315 RESID 75 (K): CA 59.409 59.409 59.503 -0.094 RESID 75 (K): CB 32.497 32.497 32.204 0.293 RESID 75 (K): H 7.371 7.371 7.683 -0.312 RESID 76 (W): N 121.108 121.108 121.656 -0.548 RESID 76 (W): HA 4.197 4.197 4.432 -0.235 RESID 76 (W): C 177.618 177.618 178.118 -0.500 RESID 76 (W): CA 61.726 61.726 61.047 0.679 RESID 76 (W): CB 29.993 29.993 28.992 1.001 RESID 76 (W): H 8.156 8.156 7.966 0.190 RESID 77 (A): N 120.099 120.099 120.782 -0.683 RESID 77 (A): HA 4.099 4.099 3.578 0.521 RESID 77 (A): C 179.125 179.125 179.859 -0.734 RESID 77 (A): CA 55.648 55.648 54.715 0.933 RESID 77 (A): CB 18.319 18.319 18.188 0.131 RESID 77 (A): H 8.883 8.883 8.030 0.853 RESID 78 (L): N 116.584 116.584 119.872 -3.288 RESID 78 (L): HA 4.131 4.131 3.860 0.271 RESID 78 (L): C 179.828 179.828 179.127 0.701 RESID 78 (L): CA 57.843 57.843 57.975 -0.132 RESID 78 (L): CB 41.698 41.698 41.817 -0.119 RESID 78 (L): H 8.238 8.238 8.204 0.034 RESID 79 (E): N 121.435 121.435 119.366 2.069 RESID 79 (E): HA 4.103 4.103 3.899 0.204 RESID 79 (E): C 180.004 180.004 179.254 0.750 RESID 79 (E): CA 59.370 59.370 59.478 -0.109 RESID 79 (E): CB 29.122 29.122 29.465 -0.344 RESID 79 (E): H 8.296 8.296 7.847 0.449 RESID 80 (V): N 122.863 122.863 119.835 3.028 RESID 80 (V): HA 3.355 3.355 3.412 -0.057 RESID 80 (V): C 177.044 177.044 177.536 -0.492 RESID 80 (V): CA 66.469 66.469 66.639 -0.170 RESID 80 (V): CB 30.698 30.698 31.010 -0.312 RESID 80 (V): H 8.603 8.603 7.890 0.713 RESID 81 (A): N 122.490 122.490 121.925 0.565 RESID 81 (A): HA 3.733 3.733 3.809 -0.076 RESID 81 (A): C 178.529 178.529 179.517 -0.988 RESID 81 (A): CA 55.645 55.645 55.473 0.172 RESID 81 (A): CB 18.415 18.415 18.221 0.194 RESID 81 (A): H 7.684 7.684 7.877 -0.193 RESID 82 (N): N 114.569 114.569 115.086 -0.517 RESID 82 (N): HA 4.378 4.378 4.474 -0.096 RESID 82 (N): C 177.505 177.505 177.573 -0.068 RESID 82 (N): CA 56.203 56.203 55.989 0.214 RESID 82 (N): CB 38.834 38.834 38.395 0.439 RESID 82 (N): H 7.752 7.752 8.296 -0.544 RESID 83 (K): N 121.384 121.384 120.381 1.003 RESID 83 (K): HA 4.094 4.094 4.120 -0.026 RESID 83 (K): C 179.037 179.037 178.394 0.643 RESID 83 (K): CA 59.075 59.075 58.160 0.915 RESID 83 (K): CB 32.148 32.148 32.079 0.069 RESID 83 (K): H 8.343 8.343 7.747 0.596 RESID 84 (I): N 120.298 120.298 118.342 1.956 RESID 84 (I): HA 3.485 3.485 3.860 -0.375 RESID 84 (I): C 177.063 177.063 177.466 -0.403 RESID 84 (I): CA 66.188 66.188 63.306 2.881 RESID 84 (I): CB 38.388 38.388 38.299 0.089 RESID 84 (I): H 8.496 8.496 7.850 0.646 RESID 85 (A): HA 3.816 3.816 3.931 -0.115 RESID 85 (A): C 179.891 179.891 179.316 0.575 RESID 85 (A): CA 55.791 55.791 54.916 0.875 RESID 85 (A): CB 18.048 18.048 18.568 -0.520 RESID 85 (A): H 7.768 7.768 7.854 -0.086 RESID 86 (N): N 116.155 116.155 117.392 -1.237 RESID 86 (N): HA 4.535 4.535 4.415 0.120 RESID 86 (N): C 178.423 178.423 178.100 0.323 RESID 86 (N): CA 56.106 56.106 55.791 0.315 RESID 86 (N): CB 38.784 38.784 38.667 0.117 RESID 86 (N): H 8.355 8.355 8.120 0.235 RESID 87 (E): N 120.806 120.806 119.925 0.881 RESID 87 (E): HA 4.176 4.176 4.109 0.067 RESID 87 (E): C 178.381 178.381 177.495 0.886 RESID 87 (E): CA 58.909 58.909 58.638 0.271 RESID 87 (E): CB 29.652 29.652 29.117 0.534 RESID 87 (E): H 8.431 8.431 8.453 -0.022 RESID 88 (L): N 115.825 115.825 117.197 -1.372 RESID 88 (L): HA 4.356 4.356 4.283 0.073 RESID 88 (L): C 177.442 177.442 177.081 0.361 RESID 88 (L): CA 54.577 54.577 53.587 0.990 RESID 88 (L): CB 43.500 43.500 40.814 2.686 RESID 88 (L): H 7.547 7.547 7.566 -0.019 RESID 89 (G): N 109.579 109.579 107.737 1.842 RESID 89 (G): C 174.321 174.321 174.435 -0.114 RESID 89 (G): CA 46.508 46.508 45.962 0.546 RESID 89 (G): H 7.934 7.934 7.641 0.293 RESID 90 (A): N 120.990 120.990 122.215 -1.225 RESID 90 (A): HA 4.649 4.649 3.938 0.711 RESID 90 (A): C 177.053 177.053 176.202 0.851 RESID 90 (A): CA 51.074 51.074 53.633 -2.559 RESID 90 (A): CB 21.819 21.819 18.062 3.757 RESID 90 (A): H 8.017 8.017 7.723 0.294 RESID 91 (K): N 120.615 120.615 119.417 1.198 RESID 91 (K): HA 4.416 4.416 4.445 -0.029 RESID 91 (K): C 175.765 175.765 175.506 0.259 RESID 91 (K): CA 56.179 56.179 55.054 1.125 RESID 91 (K): CB 32.742 32.742 34.034 -1.292 RESID 91 (K): H 8.366 8.366 8.243 0.123 RESID 92 (Q): N 119.273 119.273 118.775 0.498 RESID 92 (Q): HA 5.161 5.161 4.444 0.717 RESID 92 (Q): C 175.136 175.136 175.043 0.093 RESID 92 (Q): CA 54.110 54.110 55.181 -1.071 RESID 92 (Q): CB 30.681 30.681 30.450 0.231 RESID 92 (Q): H 8.495 8.495 8.342 0.153 RESID 93 (S): N 117.003 117.003 115.210 1.793 RESID 93 (S): HA 4.781 4.781 4.838 -0.057 RESID 93 (S): C 173.735 173.735 174.083 -0.348 RESID 93 (S): CA 57.819 57.819 56.995 0.825 RESID 93 (S): CB 64.648 64.648 65.456 -0.808 RESID 93 (S): H 8.441 8.441 8.343 0.098 RESID 94 (T): HA 4.781 4.781 4.517 0.264 RESID 94 (T): CA 61.111 61.111 61.112 -0.001 RESID 94 (T): CB 71.032 71.032 70.211 0.821 RESID 95 (T): N 119.923 119.923 118.755 1.168 RESID 95 (T): HA 5.098 5.098 4.685 0.413 RESID 95 (T): CA 60.438 60.438 60.152 0.286 RESID 95 (T): CB 70.780 70.780 70.402 0.378 RESID 95 (T): H 8.762 8.762 8.206 0.556 RESID 96 (T): HA 4.367 4.367 4.387 -0.020 RESID 96 (T): CA 61.740 61.740 62.807 -1.067 RESID 96 (T): CB 70.992 70.992 69.095 1.897 RESID 97 (T): N 120.315 120.315 120.448 -0.133 RESID 97 (T): HA 5.363 5.363 4.874 0.489 RESID 97 (T): CA 61.379 61.379 61.016 0.363 RESID 97 (T): CB 71.216 71.216 69.985 1.231 RESID 97 (T): H 8.999 8.999 8.492 0.507 RESID 98 (D): HA 5.192 5.192 4.742 0.450 RESID 98 (D): C 175.672 175.672 175.300 0.372 RESID 98 (D): CA 52.593 52.593 54.919 -2.326 RESID 98 (D): CB 41.735 41.735 41.379 0.356 RESID 99 (G): N 111.919 111.919 108.767 3.152 RESID 99 (G): C 174.049 174.049 173.395 0.654 RESID 99 (G): CA 45.026 45.026 45.518 -0.492 RESID 99 (G): H 7.817 7.817 8.441 -0.624 RESID 100 (D): HA 4.554 4.554 4.442 0.112 RESID 100 (D): C 177.518 177.518 176.074 1.444 RESID 100 (D): CA 57.488 57.488 54.613 2.875 RESID 100 (D): CB 41.637 41.637 39.652 1.985 RESID 101 (T): N 112.835 112.835 113.937 -1.102 RESID 101 (T): HA 4.613 4.613 4.032 0.581 RESID 101 (T): C 173.003 173.003 173.423 -0.420 RESID 101 (T): CA 60.857 60.857 62.870 -2.013 RESID 101 (T): CB 70.589 70.589 68.618 1.971 RESID 101 (T): H 7.819 7.819 8.149 -0.330 RESID 102 (F): N 126.633 126.633 128.648 -2.015 RESID 102 (F): HA 4.891 4.891 4.906 -0.015 RESID 102 (F): C 173.286 173.286 173.986 -0.700 RESID 102 (F): CA 57.173 57.173 57.735 -0.562 RESID 102 (F): CB 40.719 40.719 40.887 -0.168 RESID 102 (F): H 8.581 8.581 8.539 0.042 RESID 103 (E): N 125.528 125.528 126.927 -1.399 RESID 103 (E): HA 5.237 5.237 5.081 0.156 RESID 103 (E): C 173.851 173.851 175.094 -1.243 RESID 103 (E): CA 54.060 54.060 53.922 0.138 RESID 103 (E): CB 34.318 34.318 34.120 0.198 RESID 103 (E): H 7.986 7.986 8.678 -0.692 RESID 104 (V): N 124.582 124.582 121.111 3.471 RESID 104 (V): HA 4.644 4.644 4.396 0.248 RESID 104 (V): C 173.763 173.763 174.259 -0.496 RESID 104 (V): CA 59.963 59.963 61.097 -1.134 RESID 104 (V): CB 34.370 34.370 34.032 0.338 RESID 104 (V): H 9.245 9.245 8.587 0.658 RESID 105 (E): N 127.755 127.755 129.025 -1.270 RESID 105 (E): HA 5.252 5.252 4.822 0.430 RESID 105 (E): C 174.572 174.572 175.032 -0.460 RESID 105 (E): CA 54.359 54.359 54.460 -0.101 RESID 105 (E): CB 32.818 32.818 31.698 1.119 RESID 105 (E): H 9.040 9.040 8.664 0.376 RESID 106 (V): N 127.452 127.452 127.918 -0.466 RESID 106 (V): HA 4.768 4.768 4.246 0.522 RESID 106 (V): C 174.692 174.692 174.613 0.079 RESID 106 (V): CA 60.423 60.423 61.392 -0.969 RESID 106 (V): CB 34.142 34.142 32.278 1.864 RESID 106 (V): H 9.315 9.315 8.577 0.738 RESID 107 (I): N 127.006 127.006 128.581 -1.575 RESID 107 (I): HA 4.617 4.617 4.401 0.216 RESID 107 (I): C 176.187 176.187 175.157 1.030 RESID 107 (I): CA 60.406 60.406 58.856 1.550 RESID 107 (I): CB 38.521 38.521 36.913 1.608 RESID 107 (I): H 8.814 8.814 8.546 0.268 RESID 108 (L): N 128.313 128.313 128.699 -0.386 RESID 108 (L): HA 4.757 4.757 4.589 0.168 RESID 108 (L): C 176.058 176.058 176.253 -0.195 RESID 108 (L): CA 54.124 54.124 53.438 0.686 RESID 108 (L): CB 43.074 43.074 41.831 1.243 RESID 108 (L): H 8.652 8.652 8.498 0.154 RESID 109 (E): HA 4.532 4.532 4.258 0.274 RESID 109 (E): C 175.408 175.408 175.432 -0.024 RESID 109 (E): CA 55.361 55.361 56.533 -1.172 RESID 109 (E): CB 30.647 30.647 28.960 1.687 RESID 110 (L): N 125.467 125.467 124.879 0.588 RESID 110 (L): HA 4.401 4.401 4.640 -0.239 RESID 110 (L): C 176.854 176.854 177.375 -0.521 RESID 110 (L): CA 54.969 54.969 54.093 0.876 RESID 110 (L): CB 42.515 42.515 43.529 -1.014 RESID 110 (L): H 8.402 8.402 8.033 0.369 RESID 111 (E): N 121.575 121.575 125.423 -3.848 RESID 111 (E): HA 4.261 4.261 4.176 0.085 RESID 111 (E): CA 56.521 56.521 58.603 -2.082 RESID 111 (E): CB 30.291 30.291 30.287 0.004 RESID 111 (E): H 8.607 8.607 8.924 -0.317 N HA C CA CB H RESID 4 (K): ----- 0.031 1.726 0.524 -0.428 ----- RESID 5 (E): -3.013 0.140 0.855 0.887 -0.104 0.213 RESID 6 (L): -3.694 0.011 -1.492 0.349 0.558 -0.159 RESID 7 (R): -2.232 -0.187 -0.498 -2.134 1.450 -0.451 RESID 8 (V): -0.576 -0.475 -1.021 -0.811 0.773 -0.354 RESID 9 (E): -1.322 -0.345 -0.229 0.844 -0.276 0.071 RESID 10 (I): -0.720 0.545 0.293 -1.424 1.432 0.136 RESID 11 (K): -4.022 0.770 1.321 0.653 0.927 0.290 RESID 12 (I): -5.263 0.971 1.165 0.046 1.288 0.405 RESID 13 (D): 1.982 0.309 0.781 -0.169 0.597 1.221 RESID 14 (C): -1.889 0.136 -0.799 1.468 0.163 0.830 RESID 15 (G): -6.599 ----- 0.199 -0.414 ----- 0.399 RESID 16 (N): ----- 0.120 -0.095 -0.306 -0.279 ----- RESID 17 (D): -3.084 -0.183 0.463 0.949 0.950 -0.035 RESID 18 (D): -0.017 -0.069 0.909 0.381 -2.405 0.761 RESID 19 (K): -3.576 0.147 -0.492 -0.941 0.913 -0.214 RESID 20 (E): -2.287 0.336 -0.444 -0.021 0.548 0.047 RESID 21 (T): -0.406 0.003 -0.076 -0.092 -0.109 0.433 RESID 22 (T): -3.106 0.192 -0.130 -0.185 -0.401 -0.139 RESID 23 (Y): -3.253 0.017 -1.132 0.164 2.113 0.174 RESID 24 (D): -2.645 -0.456 -2.048 -0.436 0.654 -0.186 RESID 25 (L): 4.872 -0.625 -0.642 -0.796 -1.991 0.377 RESID 26 (Y): 3.258 -0.553 0.511 0.449 -0.279 0.141 RESID 27 (F): -8.345 0.360 1.873 3.425 0.259 -0.546 RESID 28 (S): -9.208 0.262 0.397 1.162 -1.196 0.685 RESID 29 (K): -0.548 0.965 0.347 -2.271 1.106 -0.607 RESID 30 (A): ----- -0.326 ----- 3.956 -1.509 ----- RESID 31 (E): -1.523 0.085 1.394 0.803 -0.966 0.260 RESID 32 (E): 2.503 0.160 0.946 0.258 0.127 -0.726 RESID 33 (A): 1.387 0.173 0.660 0.531 -0.149 0.619 RESID 34 (K): 1.415 0.006 0.738 -0.090 0.234 -0.126 RESID 35 (E): 1.106 0.009 0.286 0.213 -0.194 0.556 RESID 36 (L): 0.336 0.069 -1.270 0.398 0.876 0.337 RESID 37 (L): -1.070 -0.173 -0.201 0.777 0.365 -0.653 RESID 38 (K): -1.779 -0.112 -0.605 0.013 0.416 -0.463 RESID 39 (K): -0.330 0.164 0.331 -0.257 0.226 0.313 RESID 40 (V): 0.448 -0.016 1.094 0.175 -0.059 1.214 RESID 41 (A): -1.966 -0.039 -0.203 -0.266 0.309 0.241 RESID 42 (E): 0.601 -0.122 0.487 1.071 0.924 0.532 RESID 43 (K): -0.949 -0.109 0.623 -0.129 -0.188 0.464 RESID 44 (A): 1.829 0.088 -0.133 0.440 -0.606 0.358 RESID 45 (A): -2.307 -0.006 -0.171 0.909 -0.256 0.980 RESID 46 (D): -0.791 0.008 -0.166 0.342 1.334 -0.101 RESID 47 (K): 1.480 -0.094 0.300 2.000 0.312 0.367 RESID 48 (I): 0.840 -0.121 1.650 2.380 1.609 0.826 RESID 49 (K): 1.039 0.279 1.224 1.075 0.393 0.753 RESID 50 (K): 0.949 0.218 0.717 0.158 0.476 0.604 RESID 51 (Q): 1.376 -0.136 1.463 -0.739 -2.037 0.861 RESID 52 (G): 2.807 ----- 1.123 1.134 ----- -0.255 RESID 53 (C): -1.929 0.334 -1.166 -0.917 2.142 -0.533 RESID 54 (K): -0.290 0.013 -1.654 -0.167 0.895 0.084 RESID 55 (R): -1.394 0.943 1.244 -1.566 0.767 -0.021 RESID 56 (V): -4.233 0.359 -0.886 -0.809 -0.625 0.005 RESID 57 (K): -0.545 0.904 0.073 -0.518 0.561 -0.203 RESID 58 (I): -0.498 0.815 -0.068 -0.386 2.050 0.543 RESID 59 (R): -3.203 1.260 0.287 -0.618 2.135 0.618 RESID 60 (F): -9.041 0.157 -0.227 0.017 -1.241 -0.099 RESID 61 (E): -4.750 0.226 1.948 0.736 0.956 1.171 RESID 62 (K): -2.124 0.347 1.809 2.339 0.258 -0.082 RESID 63 (K): 1.136 -0.118 0.366 2.683 0.806 0.332 RESID 64 (G): ----- ----- 0.823 -0.813 ----- ----- RESID 65 (L): 1.268 -0.173 2.373 1.041 -0.116 0.063 RESID 66 (D): 2.254 -0.018 -1.453 -2.145 -0.885 -0.176 RESID 67 (D): -3.291 -0.110 0.322 1.675 -0.136 -0.353 RESID 68 (D): 0.071 -0.063 -0.109 0.001 0.823 -0.323 RESID 69 (A): 0.629 -0.637 -0.425 0.010 0.847 0.791 RESID 70 (R): -3.101 -0.390 -0.020 1.649 0.615 0.509 RESID 71 (K): -1.173 -0.166 1.206 0.088 0.083 -0.230 RESID 72 (K): 1.723 -0.448 0.182 0.669 0.150 -0.220 RESID 73 (A): 0.567 0.139 -0.808 1.026 0.306 0.437 RESID 74 (K): -1.454 -0.360 -0.643 0.823 0.524 0.211 RESID 75 (K): -2.565 0.017 0.315 -0.094 0.293 -0.312 RESID 76 (W): -0.548 -0.235 -0.500 0.679 1.001 0.190 RESID 77 (A): -0.683 0.521 -0.734 0.933 0.131 0.853 RESID 78 (L): -3.288 0.271 0.701 -0.132 -0.119 0.034 RESID 79 (E): 2.069 0.204 0.750 -0.109 -0.344 0.449 RESID 80 (V): 3.028 -0.057 -0.492 -0.170 -0.312 0.713 RESID 81 (A): 0.565 -0.076 -0.988 0.172 0.194 -0.193 RESID 82 (N): -0.517 -0.096 -0.068 0.214 0.439 -0.544 RESID 83 (K): 1.003 -0.026 0.643 0.915 0.069 0.596 RESID 84 (I): 1.956 -0.375 -0.403 2.881 0.089 0.646 RESID 85 (A): ----- -0.115 0.575 0.875 -0.520 -0.086 RESID 86 (N): -1.237 0.120 0.323 0.315 0.117 0.235 RESID 87 (E): 0.881 0.067 0.886 0.271 0.534 -0.022 RESID 88 (L): -1.372 0.073 0.361 0.990 2.686 -0.019 RESID 89 (G): 1.842 ----- -0.114 0.546 ----- 0.293 RESID 90 (A): -1.225 0.711 0.851 -2.559 3.757 0.294 RESID 91 (K): 1.198 -0.029 0.259 1.125 -1.292 0.123 RESID 92 (Q): 0.498 0.717 0.093 -1.071 0.231 0.153 RESID 93 (S): 1.793 -0.057 -0.348 0.825 -0.808 0.098 RESID 94 (T): ----- 0.264 ----- -0.001 0.821 ----- RESID 95 (T): 1.168 0.413 ----- 0.286 0.378 0.556 RESID 96 (T): ----- -0.020 ----- -1.067 1.897 ----- RESID 97 (T): -0.133 0.489 ----- 0.363 1.231 0.507 RESID 98 (D): ----- 0.450 0.372 -2.326 0.356 ----- RESID 99 (G): 3.152 ----- 0.654 -0.492 ----- -0.624 RESID 100 (D): ----- 0.112 1.444 2.875 1.985 ----- RESID 101 (T): -1.102 0.581 -0.420 -2.013 1.971 -0.330 RESID 102 (F): -2.015 -0.015 -0.700 -0.562 -0.168 0.042 RESID 103 (E): -1.399 0.156 -1.243 0.138 0.198 -0.692 RESID 104 (V): 3.471 0.248 -0.496 -1.134 0.338 0.658 RESID 105 (E): -1.270 0.430 -0.460 -0.101 1.119 0.376 RESID 106 (V): -0.466 0.522 0.079 -0.969 1.864 0.738 RESID 107 (I): -1.575 0.216 1.030 1.550 1.608 0.268 RESID 108 (L): -0.386 0.168 -0.195 0.686 1.243 0.154 RESID 109 (E): ----- 0.274 -0.024 -1.172 1.687 ----- RESID 110 (L): 0.588 -0.239 -0.521 0.876 -1.014 0.369 RESID 111 (E): -3.848 0.085 ----- -2.082 0.004 -0.317 DATA CS_STAT_INFO N RMS: 2.667 ppm Count: 98 Average Difference: 0.797 +/- 2.558 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 104 Average Difference: -0.105 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 0.870 ppm Count: 102 Average Difference: -0.165 +/- 0.858 ppm DATA CS_STAT_INFO CA RMS: 1.180 ppm Count: 109 Average Difference: -0.212 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 1.062 ppm Count: 104 Average Difference: -0.394 +/- 0.991 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 99 Average Difference: -0.184 +/- 0.448 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.120 4.120 4.597 -0.477 RESID 2 (A): CA 52.161 52.161 52.794 -0.633 RESID 2 (A): CB 19.392 19.392 19.916 -0.523 RESID 4 (K): HA 4.378 4.378 4.240 0.138 RESID 4 (K): C 176.563 176.563 175.942 0.621 RESID 4 (K): CA 56.384 56.384 57.266 -0.882 RESID 4 (K): CB 33.156 33.156 32.686 0.470 RESID 5 (E): N 122.511 122.511 124.386 -1.875 RESID 5 (E): HA 4.377 4.377 4.607 -0.230 RESID 5 (E): C 176.099 176.099 175.424 0.675 RESID 5 (E): CA 56.384 56.384 55.073 1.311 RESID 5 (E): CB 29.803 29.803 33.122 -3.319 RESID 5 (E): H 8.601 8.601 8.580 0.021 RESID 6 (L): N 124.063 124.063 124.355 -0.292 RESID 6 (L): HA 4.399 4.399 4.516 -0.117 RESID 6 (L): C 175.082 175.082 176.469 -1.387 RESID 6 (L): CA 54.725 54.725 54.907 -0.182 RESID 6 (L): CB 42.213 42.213 41.889 0.324 RESID 6 (L): H 8.409 8.409 8.752 -0.343 RESID 7 (R): N 122.244 122.244 124.186 -1.942 RESID 7 (R): HA 4.445 4.445 4.237 0.208 RESID 7 (R): C 174.768 174.768 174.570 0.198 RESID 7 (R): CA 54.690 54.690 55.705 -1.015 RESID 7 (R): CB 32.090 32.090 30.533 1.557 RESID 7 (R): H 8.016 8.016 8.289 -0.273 RESID 8 (V): N 123.767 123.767 121.487 2.280 RESID 8 (V): HA 4.292 4.292 4.802 -0.510 RESID 8 (V): C 173.562 173.562 174.636 -1.074 RESID 8 (V): CA 60.842 60.842 59.698 1.144 RESID 8 (V): CB 34.184 34.184 35.040 -0.856 RESID 8 (V): H 8.659 8.659 8.143 0.516 RESID 9 (E): N 127.779 127.779 127.790 -0.011 RESID 9 (E): HA 4.890 4.890 4.657 0.233 RESID 9 (E): C 175.446 175.446 175.254 0.192 RESID 9 (E): CA 55.483 55.483 54.943 0.540 RESID 9 (E): CB 30.750 30.750 31.294 -0.544 RESID 9 (E): H 8.513 8.513 8.306 0.207 RESID 10 (I): N 127.770 127.770 126.802 0.968 RESID 10 (I): HA 4.900 4.900 4.288 0.612 RESID 10 (I): C 174.981 174.981 175.145 -0.164 RESID 10 (I): CA 58.424 58.424 59.247 -0.823 RESID 10 (I): CB 38.645 38.645 36.964 1.681 RESID 10 (I): H 9.199 9.199 8.937 0.262 RESID 11 (K): N 125.866 125.866 130.189 -4.323 RESID 11 (K): HA 5.438 5.438 4.882 0.556 RESID 11 (K): C 175.835 175.835 174.995 0.840 RESID 11 (K): CA 54.817 54.817 54.020 0.797 RESID 11 (K): CB 35.060 35.060 33.767 1.293 RESID 11 (K): H 9.257 9.257 8.736 0.521 RESID 12 (I): N 121.799 121.799 127.965 -6.166 RESID 12 (I): HA 5.299 5.299 4.293 1.006 RESID 12 (I): C 175.132 175.132 174.630 0.502 RESID 12 (I): CA 59.134 59.134 58.534 0.600 RESID 12 (I): CB 39.666 39.666 37.091 2.575 RESID 12 (I): H 9.075 9.075 8.821 0.254 RESID 13 (D): N 129.263 129.263 128.198 1.065 RESID 13 (D): HA 5.209 5.209 4.676 0.533 RESID 13 (D): C 175.898 175.898 175.302 0.596 RESID 13 (D): CA 52.731 52.731 54.239 -1.508 RESID 13 (D): CB 43.750 43.750 41.015 2.735 RESID 13 (D): H 9.415 9.415 8.283 1.132 RESID 14 (C): N 122.767 122.767 124.722 -1.955 RESID 14 (C): HA 4.932 4.932 4.664 0.268 RESID 14 (C): C 174.228 174.228 175.152 -0.924 RESID 14 (C): CA 58.269 58.269 57.752 0.517 RESID 14 (C): CB 28.447 28.447 27.762 0.685 RESID 14 (C): H 9.274 9.274 8.197 1.077 RESID 15 (G): N 110.606 110.606 110.640 -0.034 RESID 15 (G): C 173.986 173.986 172.661 1.325 RESID 15 (G): CA 45.892 45.892 45.388 0.504 RESID 15 (G): H 8.919 8.919 8.050 0.869 RESID 16 (N): HA 4.796 4.796 4.950 -0.154 RESID 16 (N): C 175.157 175.157 174.534 0.623 RESID 16 (N): CA 53.181 53.181 52.654 0.527 RESID 16 (N): CB 38.955 38.955 39.396 -0.441 RESID 17 (D): N 118.767 118.767 125.183 -6.416 RESID 17 (D): HA 4.589 4.589 4.537 0.052 RESID 17 (D): C 175.493 175.493 176.349 -0.856 RESID 17 (D): CA 54.533 54.533 55.621 -1.088 RESID 17 (D): CB 40.992 40.992 41.662 -0.670 RESID 17 (D): H 8.409 8.409 8.820 -0.411 RESID 18 (D): N 119.912 119.912 116.023 3.889 RESID 18 (D): HA 4.606 4.606 4.595 0.011 RESID 18 (D): C 175.870 175.870 174.591 1.279 RESID 18 (D): CA 54.242 54.242 54.849 -0.607 RESID 18 (D): CB 41.116 41.116 41.607 -0.491 RESID 18 (D): H 8.291 8.291 8.426 -0.135 RESID 19 (K): N 120.828 120.828 119.259 1.569 RESID 19 (K): HA 4.439 4.439 4.553 -0.114 RESID 19 (K): C 176.121 176.121 174.808 1.313 RESID 19 (K): CA 55.646 55.646 55.199 0.447 RESID 19 (K): CB 33.015 33.015 35.170 -2.155 RESID 19 (K): H 8.140 8.140 7.783 0.357 RESID 20 (E): N 123.292 123.292 121.227 2.065 RESID 20 (E): HA 4.540 4.540 4.400 0.140 RESID 20 (E): C 176.413 176.413 177.188 -0.775 RESID 20 (E): CA 56.518 56.518 56.403 0.115 RESID 20 (E): CB 30.543 30.543 30.399 0.144 RESID 20 (E): H 8.645 8.645 8.502 0.143 RESID 21 (T): N 119.747 119.747 118.088 1.659 RESID 21 (T): HA 4.517 4.517 4.395 0.122 RESID 21 (T): C 173.148 173.148 174.132 -0.984 RESID 21 (T): CA 61.989 61.989 61.725 0.264 RESID 21 (T): CB 70.485 70.485 68.432 2.053 RESID 21 (T): H 8.589 8.589 8.738 -0.149 RESID 22 (T): N 119.539 119.539 117.451 2.088 RESID 22 (T): HA 5.342 5.342 5.563 -0.221 RESID 22 (T): C 173.148 173.148 173.878 -0.730 RESID 22 (T): CA 60.977 60.977 59.354 1.623 RESID 22 (T): CB 70.490 70.490 71.271 -0.781 RESID 22 (T): H 8.191 8.191 7.912 0.279 RESID 23 (Y): N 123.279 123.279 123.797 -0.518 RESID 23 (Y): HA 4.654 4.654 4.624 0.030 RESID 23 (Y): C 173.400 173.400 174.867 -1.467 RESID 23 (Y): CA 56.982 56.982 57.167 -0.185 RESID 23 (Y): CB 42.318 42.318 40.176 2.142 RESID 23 (Y): H 9.268 9.268 8.882 0.386 RESID 24 (D): N 121.837 121.837 123.274 -1.437 RESID 24 (D): HA 4.844 4.844 4.951 -0.107 RESID 24 (D): C 173.400 173.400 175.028 -1.628 RESID 24 (D): CA 53.469 53.469 53.125 0.344 RESID 24 (D): CB 41.941 41.941 41.453 0.488 RESID 24 (D): H 8.484 8.484 8.656 -0.172 RESID 25 (L): N 126.268 126.268 117.871 8.397 RESID 25 (L): HA 4.100 4.100 4.632 -0.532 RESID 25 (L): C 174.677 174.677 174.245 0.432 RESID 25 (L): CA 52.733 52.733 53.487 -0.754 RESID 25 (L): CB 42.626 42.626 45.441 -2.815 RESID 25 (L): H 8.619 8.619 7.796 0.823 RESID 26 (Y): N 123.695 123.695 118.320 5.375 RESID 26 (Y): HA 4.635 4.635 4.891 -0.256 RESID 26 (Y): C 176.833 176.833 175.608 1.225 RESID 26 (Y): CA 56.282 56.282 55.937 0.345 RESID 26 (Y): CB 38.143 38.143 39.807 -1.664 RESID 26 (Y): H 8.465 8.465 8.122 0.343 RESID 27 (F): N 119.951 119.951 126.985 -7.034 RESID 27 (F): HA 4.786 4.786 4.304 0.482 RESID 27 (F): C 176.205 176.205 175.253 0.952 RESID 27 (F): CA 60.136 60.136 58.136 2.000 RESID 27 (F): CB 38.455 38.455 38.458 -0.003 RESID 27 (F): H 7.991 7.991 8.840 -0.849 RESID 28 (S): N 114.987 114.987 121.670 -6.683 RESID 28 (S): HA 4.455 4.455 4.427 0.028 RESID 28 (S): C 174.517 174.517 174.208 0.309 RESID 28 (S): CA 59.489 59.489 59.002 0.487 RESID 28 (S): CB 62.828 62.828 64.048 -1.220 RESID 28 (S): H 8.508 8.508 8.117 0.391 RESID 29 (K): N 123.721 123.721 119.581 4.140 RESID 29 (K): HA 4.653 4.653 4.534 0.119 RESID 29 (K): C 175.954 175.954 175.850 0.104 RESID 29 (K): CA 54.695 54.695 54.260 0.435 RESID 29 (K): CB 31.548 31.548 34.708 -3.160 RESID 29 (K): H 7.723 7.723 7.286 0.437 RESID 30 (A): HA 4.072 4.072 3.781 0.291 RESID 30 (A): CA 55.547 55.547 55.111 0.436 RESID 30 (A): CB 18.771 18.771 18.345 0.426 RESID 31 (E): N 117.703 117.703 119.090 -1.387 RESID 31 (E): HA 4.178 4.178 4.011 0.167 RESID 31 (E): C 179.251 179.251 179.072 0.179 RESID 31 (E): CA 59.596 59.596 59.698 -0.102 RESID 31 (E): CB 28.599 28.599 28.680 -0.081 RESID 31 (E): H 9.034 9.034 8.553 0.481 RESID 32 (E): N 121.084 121.084 118.618 2.466 RESID 32 (E): HA 4.185 4.185 4.009 0.176 RESID 32 (E): C 179.251 179.251 178.550 0.701 RESID 32 (E): CA 59.217 59.217 58.769 0.448 RESID 32 (E): CB 29.331 29.331 28.470 0.861 RESID 32 (E): H 8.046 8.046 8.281 -0.235 RESID 33 (A): N 122.906 122.906 122.472 0.434 RESID 33 (A): HA 4.090 4.090 3.687 0.403 RESID 33 (A): C 180.244 180.244 179.861 0.383 RESID 33 (A): CA 55.519 55.519 54.987 0.532 RESID 33 (A): CB 17.968 17.968 17.934 0.034 RESID 33 (A): H 8.383 8.383 7.688 0.695 RESID 34 (K): N 119.560 119.560 117.281 2.279 RESID 34 (K): HA 4.190 4.190 4.179 0.011 RESID 34 (K): C 179.198 179.198 179.011 0.187 RESID 34 (K): CA 59.481 59.481 59.632 -0.151 RESID 34 (K): CB 32.452 32.452 32.300 0.152 RESID 34 (K): H 7.885 7.885 7.803 0.082 RESID 35 (E): N 121.053 121.053 120.909 0.144 RESID 35 (E): HA 4.181 4.181 4.176 0.005 RESID 35 (E): C 179.288 179.288 178.866 0.422 RESID 35 (E): CA 59.391 59.391 59.062 0.329 RESID 35 (E): CB 29.344 29.344 29.195 0.149 RESID 35 (E): H 8.042 8.042 7.387 0.655 RESID 36 (L): N 121.053 121.053 120.396 0.657 RESID 36 (L): HA 4.237 4.237 4.195 0.042 RESID 36 (L): C 177.982 177.982 179.806 -1.824 RESID 36 (L): CA 57.737 57.737 57.102 0.635 RESID 36 (L): CB 41.941 41.941 40.808 1.133 RESID 36 (L): H 8.434 8.434 8.209 0.225 RESID 37 (L): N 120.035 120.035 121.631 -1.596 RESID 37 (L): HA 3.616 3.616 4.059 -0.443 RESID 37 (L): C 178.070 178.070 178.245 -0.175 RESID 37 (L): CA 59.549 59.549 58.808 0.741 RESID 37 (L): CB 42.148 42.148 41.693 0.455 RESID 37 (L): H 7.883 7.883 8.762 -0.879 RESID 38 (K): N 116.604 116.604 118.392 -1.788 RESID 38 (K): HA 3.796 3.796 3.897 -0.101 RESID 38 (K): C 178.246 178.246 178.925 -0.679 RESID 38 (K): CA 59.515 59.515 59.980 -0.465 RESID 38 (K): CB 32.595 32.595 32.102 0.493 RESID 38 (K): H 7.102 7.102 7.650 -0.548 RESID 39 (K): N 118.823 118.823 119.950 -1.127 RESID 39 (K): HA 4.155 4.155 4.110 0.045 RESID 39 (K): C 179.464 179.464 178.933 0.531 RESID 39 (K): CA 59.126 59.126 59.654 -0.528 RESID 39 (K): CB 32.694 32.694 32.400 0.294 RESID 39 (K): H 7.752 7.752 7.540 0.212 RESID 40 (V): N 119.336 119.336 118.958 0.378 RESID 40 (V): HA 3.353 3.353 3.306 0.047 RESID 40 (V): C 178.612 178.612 177.792 0.820 RESID 40 (V): CA 66.336 66.336 66.110 0.226 RESID 40 (V): CB 31.152 31.152 31.133 0.019 RESID 40 (V): H 8.925 8.925 7.954 0.971 RESID 41 (A): N 120.709 120.709 122.720 -2.011 RESID 41 (A): HA 3.895 3.895 3.939 -0.044 RESID 41 (A): C 179.163 179.163 179.427 -0.264 RESID 41 (A): CA 55.025 55.025 55.222 -0.197 RESID 41 (A): CB 18.695 18.695 18.376 0.319 RESID 41 (A): H 8.001 8.001 7.864 0.137 RESID 42 (E): N 117.330 117.330 116.900 0.430 RESID 42 (E): HA 3.936 3.936 4.005 -0.069 RESID 42 (E): C 179.452 179.452 179.037 0.415 RESID 42 (E): CA 59.611 59.611 58.677 0.934 RESID 42 (E): CB 29.739 29.739 29.372 0.367 RESID 42 (E): H 8.197 8.197 7.979 0.218 RESID 43 (K): N 119.586 119.586 119.716 -0.130 RESID 43 (K): HA 4.198 4.198 4.478 -0.280 RESID 43 (K): C 179.595 179.595 179.071 0.524 RESID 43 (K): CA 58.769 58.769 57.615 1.154 RESID 43 (K): CB 32.071 32.071 31.898 0.173 RESID 43 (K): H 8.119 8.119 8.088 0.031 RESID 44 (A): N 121.948 121.948 121.669 0.279 RESID 44 (A): HA 4.266 4.266 4.095 0.171 RESID 44 (A): C 178.937 178.937 179.542 -0.605 RESID 44 (A): CA 54.990 54.990 54.993 -0.003 RESID 44 (A): CB 17.801 17.801 18.017 -0.216 RESID 44 (A): H 8.396 8.396 7.862 0.534 RESID 45 (A): N 118.814 118.814 120.138 -1.324 RESID 45 (A): HA 3.957 3.957 3.890 0.067 RESID 45 (A): C 178.887 178.887 179.335 -0.448 RESID 45 (A): CA 55.568 55.568 54.834 0.734 RESID 45 (A): CB 18.027 18.027 18.137 -0.110 RESID 45 (A): H 8.519 8.519 7.797 0.722 RESID 46 (D): N 116.930 116.930 119.361 -2.431 RESID 46 (D): HA 4.399 4.399 4.361 0.038 RESID 46 (D): C 178.020 178.020 178.778 -0.758 RESID 46 (D): CA 57.640 57.640 57.521 0.119 RESID 46 (D): CB 41.836 41.836 40.416 1.420 RESID 46 (D): H 7.852 7.852 8.051 -0.199 RESID 47 (K): N 119.467 119.467 119.372 0.095 RESID 47 (K): HA 4.093 4.093 4.104 -0.011 RESID 47 (K): C 178.924 178.924 179.035 -0.111 RESID 47 (K): CA 59.672 59.672 59.065 0.607 RESID 47 (K): CB 32.511 32.511 32.175 0.336 RESID 47 (K): H 7.692 7.692 7.467 0.225 RESID 48 (I): N 119.929 119.929 118.720 1.209 RESID 48 (I): HA 3.740 3.740 3.997 -0.257 RESID 48 (I): C 179.025 179.025 178.216 0.809 RESID 48 (I): CA 64.978 64.978 63.229 1.749 RESID 48 (I): CB 38.292 38.292 36.834 1.458 RESID 48 (I): H 8.585 8.585 7.815 0.770 RESID 49 (K): N 119.534 119.534 121.562 -2.028 RESID 49 (K): HA 4.017 4.017 4.110 -0.093 RESID 49 (K): C 179.025 179.025 178.323 0.702 RESID 49 (K): CA 59.647 59.647 59.235 0.412 RESID 49 (K): CB 32.601 32.601 32.677 -0.076 RESID 49 (K): H 8.353 8.353 7.942 0.411 RESID 50 (K): N 117.423 117.423 116.970 0.453 RESID 50 (K): HA 4.216 4.216 4.217 -0.001 RESID 50 (K): C 178.510 178.510 178.473 0.037 RESID 50 (K): CA 58.497 58.497 58.173 0.324 RESID 50 (K): CB 33.322 33.322 32.929 0.393 RESID 50 (K): H 7.996 7.996 7.957 0.039 RESID 51 (Q): N 115.137 115.137 119.166 -4.029 RESID 51 (Q): HA 4.481 4.481 4.385 0.096 RESID 51 (Q): C 177.292 177.292 176.386 0.906 RESID 51 (Q): CA 56.007 56.007 55.948 0.059 RESID 51 (Q): CB 29.940 29.940 31.045 -1.105 RESID 51 (Q): H 8.384 8.384 7.922 0.462 RESID 52 (G): N 109.119 109.119 108.619 0.500 RESID 52 (G): C 174.391 174.391 174.957 -0.566 RESID 52 (G): CA 46.560 46.560 45.036 1.524 RESID 52 (G): H 8.218 8.218 7.988 0.230 RESID 53 (C): N 116.935 116.935 119.344 -2.409 RESID 53 (C): HA 4.485 4.485 4.257 0.228 RESID 53 (C): C 173.989 173.989 175.443 -1.454 RESID 53 (C): CA 58.148 58.148 58.880 -0.732 RESID 53 (C): CB 28.714 28.714 27.831 0.883 RESID 53 (C): H 7.623 7.623 7.783 -0.160 RESID 54 (K): N 120.659 120.659 115.041 5.618 RESID 54 (K): HA 4.500 4.500 3.954 0.546 RESID 54 (K): C 174.793 174.793 175.228 -0.435 RESID 54 (K): CA 56.326 56.326 57.702 -1.376 RESID 54 (K): CB 33.710 33.710 31.617 2.093 RESID 54 (K): H 8.765 8.765 8.344 0.421 RESID 55 (R): N 117.927 117.927 118.301 -0.374 RESID 55 (R): HA 5.443 5.443 4.886 0.557 RESID 55 (R): C 174.517 174.517 173.661 0.856 RESID 55 (R): CA 54.589 54.589 55.403 -0.813 RESID 55 (R): CB 33.616 33.616 33.462 0.154 RESID 55 (R): H 7.603 7.603 7.731 -0.128 RESID 56 (V): N 122.079 122.079 125.684 -3.605 RESID 56 (V): HA 4.825 4.825 4.628 0.197 RESID 56 (V): C 173.311 173.311 174.562 -1.251 RESID 56 (V): CA 60.285 60.285 60.166 0.119 RESID 56 (V): CB 34.930 34.930 35.573 -0.643 RESID 56 (V): H 8.853 8.853 8.928 -0.075 RESID 57 (K): N 125.849 125.849 123.907 1.942 RESID 57 (K): HA 5.604 5.604 4.903 0.701 RESID 57 (K): C 174.881 174.881 174.845 0.036 RESID 57 (K): CA 54.738 54.738 54.951 -0.213 RESID 57 (K): CB 35.935 35.935 36.627 -0.692 RESID 57 (K): H 8.819 8.819 9.098 -0.279 RESID 58 (I): N 125.213 125.213 123.082 2.131 RESID 58 (I): HA 5.167 5.167 4.409 0.758 RESID 58 (I): C 174.981 174.981 174.163 0.818 RESID 58 (I): CA 60.596 60.596 60.572 0.024 RESID 58 (I): CB 40.859 40.859 40.300 0.559 RESID 58 (I): H 9.204 9.204 8.531 0.673 RESID 59 (R): N 124.047 124.047 128.328 -4.281 RESID 59 (R): HA 6.101 6.101 4.797 1.304 RESID 59 (R): C 175.144 175.144 174.215 0.929 RESID 59 (R): CA 54.091 54.091 54.817 -0.726 RESID 59 (R): CB 36.035 36.035 33.704 2.331 RESID 59 (R): H 9.467 9.467 8.673 0.794 RESID 60 (F): N 113.223 113.223 126.625 -13.402 RESID 60 (F): HA 5.204 5.204 5.240 -0.036 RESID 60 (F): C 173.110 173.110 173.306 -0.196 RESID 60 (F): CA 56.931 56.931 55.651 1.280 RESID 60 (F): CB 42.380 42.380 43.420 -1.040 RESID 60 (F): H 8.451 8.451 8.517 -0.066 RESID 61 (E): N 121.333 121.333 127.536 -6.203 RESID 61 (E): HA 4.644 4.644 4.554 0.090 RESID 61 (E): C 177.147 177.147 175.853 1.294 RESID 61 (E): CA 55.965 55.965 56.826 -0.861 RESID 61 (E): CB 30.698 30.698 31.222 -0.524 RESID 61 (E): H 9.572 9.572 8.892 0.680 RESID 62 (K): N 121.311 121.311 124.426 -3.115 RESID 62 (K): HA 4.343 4.343 4.420 -0.077 RESID 62 (K): C 177.398 177.398 178.325 -0.927 RESID 62 (K): CA 58.185 58.185 56.126 2.059 RESID 62 (K): CB 32.937 32.937 33.121 -0.184 RESID 62 (K): H 8.160 8.160 8.635 -0.475 RESID 63 (K): N 120.742 120.742 121.211 -0.469 RESID 63 (K): HA 4.118 4.118 4.103 0.015 RESID 63 (K): C 177.015 177.015 177.940 -0.925 RESID 63 (K): CA 58.693 58.693 58.821 -0.128 RESID 63 (K): CB 31.677 31.677 32.179 -0.502 RESID 63 (K): H 8.028 8.028 7.774 0.254 RESID 64 (G): C 174.039 174.039 173.914 0.125 RESID 64 (G): CA 44.863 44.863 45.042 -0.179 RESID 65 (L): N 119.849 119.849 120.468 -0.619 RESID 65 (L): HA 4.624 4.624 4.448 0.176 RESID 65 (L): C 177.493 177.493 176.796 0.697 RESID 65 (L): CA 54.128 54.128 54.220 -0.092 RESID 65 (L): CB 43.686 43.686 42.546 1.140 RESID 65 (L): H 7.836 7.836 7.162 0.674 RESID 66 (D): N 123.296 123.296 123.654 -0.358 RESID 66 (D): HA 4.672 4.672 4.459 0.213 RESID 66 (D): C 175.471 175.471 176.838 -1.367 RESID 66 (D): CA 52.820 52.820 54.603 -1.783 RESID 66 (D): CB 41.017 41.017 42.703 -1.686 RESID 66 (D): H 8.226 8.226 8.444 -0.218 RESID 67 (D): N 118.859 118.859 123.264 -4.405 RESID 67 (D): HA 4.243 4.243 4.222 0.021 RESID 67 (D): C 178.121 178.121 178.062 0.059 RESID 67 (D): CA 58.473 58.473 58.062 0.411 RESID 67 (D): CB 41.067 41.067 40.779 0.288 RESID 67 (D): H 8.529 8.529 8.718 -0.189 RESID 68 (D): N 119.187 119.187 118.886 0.301 RESID 68 (D): HA 4.340 4.340 4.461 -0.121 RESID 68 (D): C 177.807 177.807 177.687 0.120 RESID 68 (D): CA 57.481 57.481 56.961 0.520 RESID 68 (D): CB 41.459 41.459 40.993 0.466 RESID 68 (D): H 8.244 8.244 8.141 0.103 RESID 69 (A): N 122.537 122.537 122.141 0.396 RESID 69 (A): HA 3.628 3.628 4.068 -0.440 RESID 69 (A): C 179.452 179.452 179.358 0.094 RESID 69 (A): CA 55.016 55.016 54.884 0.132 RESID 69 (A): CB 19.163 19.163 18.441 0.722 RESID 69 (A): H 8.191 8.191 7.664 0.527 RESID 70 (R): N 115.799 115.799 118.568 -2.769 RESID 70 (R): HA 3.723 3.723 3.713 0.010 RESID 70 (R): C 178.183 178.183 177.874 0.309 RESID 70 (R): CA 60.348 60.348 59.053 1.295 RESID 70 (R): CB 30.612 30.612 30.086 0.526 RESID 70 (R): H 8.419 8.419 8.363 0.056 RESID 71 (K): N 118.170 118.170 119.615 -1.445 RESID 71 (K): HA 3.837 3.837 3.918 -0.081 RESID 71 (K): C 179.891 179.891 178.861 1.030 RESID 71 (K): CA 59.650 59.650 59.555 0.095 RESID 71 (K): CB 32.419 32.419 32.249 0.170 RESID 71 (K): H 7.781 7.781 7.795 -0.014 RESID 72 (K): N 119.730 119.730 118.731 0.999 RESID 72 (K): HA 3.736 3.736 4.119 -0.383 RESID 72 (K): C 178.874 178.874 179.030 -0.156 RESID 72 (K): CA 59.573 59.573 59.250 0.323 RESID 72 (K): CB 32.393 32.393 32.567 -0.174 RESID 72 (K): H 7.835 7.835 7.867 -0.032 RESID 73 (A): N 123.068 123.068 121.386 1.682 RESID 73 (A): HA 3.755 3.755 4.056 -0.301 RESID 73 (A): C 178.246 178.246 179.140 -0.894 RESID 73 (A): CA 55.350 55.350 54.655 0.695 RESID 73 (A): CB 17.646 17.646 17.427 0.220 RESID 73 (A): H 8.343 8.343 7.596 0.747 RESID 74 (K): N 117.936 117.936 119.234 -1.298 RESID 74 (K): HA 3.644 3.644 3.969 -0.325 RESID 74 (K): C 177.694 177.694 178.508 -0.814 RESID 74 (K): CA 60.321 60.321 59.401 0.920 RESID 74 (K): CB 32.675 32.675 32.090 0.585 RESID 74 (K): H 7.934 7.934 7.895 0.039 RESID 75 (K): N 116.863 116.863 120.104 -3.241 RESID 75 (K): HA 3.979 3.979 4.066 -0.087 RESID 75 (K): C 178.884 178.884 178.381 0.503 RESID 75 (K): CA 59.409 59.409 59.663 -0.254 RESID 75 (K): CB 32.497 32.497 32.307 0.190 RESID 75 (K): H 7.371 7.371 7.862 -0.491 RESID 76 (W): N 121.108 121.108 121.173 -0.065 RESID 76 (W): HA 4.197 4.197 4.302 -0.105 RESID 76 (W): C 177.618 177.618 177.926 -0.308 RESID 76 (W): CA 61.726 61.726 61.495 0.231 RESID 76 (W): CB 29.993 29.993 29.541 0.452 RESID 76 (W): H 8.156 8.156 8.191 -0.035 RESID 77 (A): N 120.099 120.099 121.263 -1.164 RESID 77 (A): HA 4.099 4.099 3.833 0.266 RESID 77 (A): C 179.125 179.125 179.877 -0.752 RESID 77 (A): CA 55.648 55.648 55.077 0.571 RESID 77 (A): CB 18.319 18.319 18.200 0.119 RESID 77 (A): H 8.883 8.883 8.267 0.616 RESID 78 (L): N 116.584 116.584 118.059 -1.475 RESID 78 (L): HA 4.131 4.131 4.061 0.070 RESID 78 (L): C 179.828 179.828 179.273 0.555 RESID 78 (L): CA 57.843 57.843 57.186 0.657 RESID 78 (L): CB 41.698 41.698 41.697 0.001 RESID 78 (L): H 8.238 8.238 7.675 0.563 RESID 79 (E): N 121.435 121.435 119.603 1.832 RESID 79 (E): HA 4.103 4.103 4.058 0.045 RESID 79 (E): C 180.004 180.004 179.342 0.662 RESID 79 (E): CA 59.370 59.370 59.125 0.245 RESID 79 (E): CB 29.122 29.122 29.030 0.091 RESID 79 (E): H 8.296 8.296 8.212 0.084 RESID 80 (V): N 122.863 122.863 120.393 2.470 RESID 80 (V): HA 3.355 3.355 3.449 -0.094 RESID 80 (V): C 177.044 177.044 177.573 -0.529 RESID 80 (V): CA 66.469 66.469 66.626 -0.157 RESID 80 (V): CB 30.698 30.698 30.885 -0.187 RESID 80 (V): H 8.603 8.603 8.098 0.505 RESID 81 (A): N 122.490 122.490 122.060 0.430 RESID 81 (A): HA 3.733 3.733 3.836 -0.103 RESID 81 (A): C 178.529 178.529 179.469 -0.940 RESID 81 (A): CA 55.645 55.645 55.548 0.097 RESID 81 (A): CB 18.415 18.415 18.218 0.197 RESID 81 (A): H 7.684 7.684 7.498 0.186 RESID 82 (N): N 114.569 114.569 115.413 -0.844 RESID 82 (N): HA 4.378 4.378 4.466 -0.088 RESID 82 (N): C 177.505 177.505 177.861 -0.356 RESID 82 (N): CA 56.203 56.203 56.041 0.162 RESID 82 (N): CB 38.834 38.834 38.436 0.398 RESID 82 (N): H 7.752 7.752 8.230 -0.478 RESID 83 (K): N 121.384 121.384 121.072 0.312 RESID 83 (K): HA 4.094 4.094 4.091 0.003 RESID 83 (K): C 179.037 179.037 178.570 0.467 RESID 83 (K): CA 59.075 59.075 59.119 -0.044 RESID 83 (K): CB 32.148 32.148 32.403 -0.255 RESID 83 (K): H 8.343 8.343 7.755 0.588 RESID 84 (I): N 120.298 120.298 118.843 1.455 RESID 84 (I): HA 3.485 3.485 3.784 -0.299 RESID 84 (I): C 177.063 177.063 178.055 -0.992 RESID 84 (I): CA 66.188 66.188 65.048 1.140 RESID 84 (I): CB 38.388 38.388 37.702 0.686 RESID 84 (I): H 8.496 8.496 8.073 0.423 RESID 85 (A): HA 3.816 3.816 3.938 -0.122 RESID 85 (A): C 179.891 179.891 179.092 0.799 RESID 85 (A): CA 55.791 55.791 55.075 0.716 RESID 85 (A): CB 18.048 18.048 18.343 -0.295 RESID 85 (A): H 7.768 7.768 8.029 -0.261 RESID 86 (N): N 116.155 116.155 116.142 0.013 RESID 86 (N): HA 4.535 4.535 4.434 0.101 RESID 86 (N): C 178.423 178.423 177.730 0.693 RESID 86 (N): CA 56.106 56.106 55.663 0.443 RESID 86 (N): CB 38.784 38.784 38.204 0.580 RESID 86 (N): H 8.355 8.355 7.804 0.551 RESID 87 (E): N 120.806 120.806 119.360 1.446 RESID 87 (E): HA 4.176 4.176 4.063 0.113 RESID 87 (E): C 178.381 178.381 178.329 0.052 RESID 87 (E): CA 58.909 58.909 58.569 0.340 RESID 87 (E): CB 29.652 29.652 29.410 0.242 RESID 87 (E): H 8.431 8.431 8.023 0.408 RESID 88 (L): N 115.825 115.825 116.285 -0.460 RESID 88 (L): HA 4.356 4.356 4.518 -0.162 RESID 88 (L): C 177.442 177.442 177.862 -0.420 RESID 88 (L): CA 54.577 54.577 54.439 0.138 RESID 88 (L): CB 43.500 43.500 41.876 1.624 RESID 88 (L): H 7.547 7.547 7.604 -0.057 RESID 89 (G): N 109.579 109.579 106.870 2.709 RESID 89 (G): C 174.321 174.321 174.155 0.166 RESID 89 (G): CA 46.508 46.508 45.573 0.935 RESID 89 (G): H 7.934 7.934 7.619 0.315 RESID 90 (A): N 120.990 120.990 121.087 -0.097 RESID 90 (A): HA 4.649 4.649 4.566 0.083 RESID 90 (A): C 177.053 177.053 175.884 1.169 RESID 90 (A): CA 51.074 51.074 51.067 0.007 RESID 90 (A): CB 21.819 21.819 20.952 0.867 RESID 90 (A): H 8.017 8.017 7.691 0.326 RESID 91 (K): N 120.615 120.615 117.456 3.159 RESID 91 (K): HA 4.416 4.416 4.390 0.026 RESID 91 (K): C 175.765 175.765 176.555 -0.790 RESID 91 (K): CA 56.179 56.179 55.868 0.311 RESID 91 (K): CB 32.742 32.742 33.117 -0.375 RESID 91 (K): H 8.366 8.366 8.374 -0.008 RESID 92 (Q): N 119.273 119.273 118.428 0.845 RESID 92 (Q): HA 5.161 5.161 4.282 0.879 RESID 92 (Q): C 175.136 175.136 176.027 -0.891 RESID 92 (Q): CA 54.110 54.110 56.573 -2.463 RESID 92 (Q): CB 30.681 30.681 29.245 1.436 RESID 92 (Q): H 8.495 8.495 8.456 0.039 RESID 93 (S): N 117.003 117.003 112.133 4.870 RESID 93 (S): HA 4.781 4.781 4.840 -0.059 RESID 93 (S): C 173.735 173.735 174.058 -0.323 RESID 93 (S): CA 57.819 57.819 56.759 1.060 RESID 93 (S): CB 64.648 64.648 65.712 -1.064 RESID 93 (S): H 8.441 8.441 7.999 0.442 RESID 94 (T): HA 4.781 4.781 4.565 0.216 RESID 94 (T): CA 61.111 61.111 61.326 -0.215 RESID 94 (T): CB 71.032 71.032 70.294 0.738 RESID 95 (T): N 119.923 119.923 120.398 -0.475 RESID 95 (T): HA 5.098 5.098 4.574 0.524 RESID 95 (T): CA 60.438 60.438 60.511 -0.073 RESID 95 (T): CB 70.780 70.780 69.809 0.971 RESID 95 (T): H 8.762 8.762 8.479 0.283 RESID 96 (T): HA 4.367 4.367 4.532 -0.165 RESID 96 (T): CA 61.740 61.740 62.199 -0.459 RESID 96 (T): CB 70.992 70.992 69.821 1.171 RESID 97 (T): N 120.315 120.315 121.148 -0.833 RESID 97 (T): HA 5.363 5.363 4.630 0.733 RESID 97 (T): CA 61.379 61.379 61.475 -0.096 RESID 97 (T): CB 71.216 71.216 69.561 1.655 RESID 97 (T): H 8.999 8.999 8.649 0.350 RESID 98 (D): HA 5.192 5.192 4.774 0.418 RESID 98 (D): C 175.672 175.672 177.647 -1.975 RESID 98 (D): CA 52.593 52.593 53.266 -0.673 RESID 98 (D): CB 41.735 41.735 41.697 0.038 RESID 99 (G): N 111.919 111.919 108.716 3.203 RESID 99 (G): C 174.049 174.049 174.737 -0.688 RESID 99 (G): CA 45.026 45.026 46.397 -1.371 RESID 99 (G): H 7.817 7.817 8.182 -0.365 RESID 100 (D): HA 4.554 4.554 4.483 0.071 RESID 100 (D): C 177.518 177.518 176.412 1.106 RESID 100 (D): CA 57.488 57.488 56.536 0.952 RESID 100 (D): CB 41.637 41.637 41.519 0.118 RESID 101 (T): N 112.835 112.835 113.412 -0.577 RESID 101 (T): HA 4.613 4.613 4.605 0.008 RESID 101 (T): C 173.003 173.003 172.793 0.210 RESID 101 (T): CA 60.857 60.857 61.703 -0.846 RESID 101 (T): CB 70.589 70.589 71.832 -1.243 RESID 101 (T): H 7.819 7.819 7.923 -0.104 RESID 102 (F): N 126.633 126.633 121.972 4.661 RESID 102 (F): HA 4.891 4.891 4.870 0.021 RESID 102 (F): C 173.286 173.286 173.216 0.070 RESID 102 (F): CA 57.173 57.173 57.017 0.156 RESID 102 (F): CB 40.719 40.719 42.244 -1.525 RESID 102 (F): H 8.581 8.581 8.986 -0.405 RESID 103 (E): N 125.528 125.528 127.873 -2.345 RESID 103 (E): HA 5.237 5.237 5.380 -0.143 RESID 103 (E): C 173.851 173.851 174.616 -0.765 RESID 103 (E): CA 54.060 54.060 53.949 0.111 RESID 103 (E): CB 34.318 34.318 33.405 0.913 RESID 103 (E): H 7.986 7.986 8.688 -0.702 RESID 104 (V): N 124.582 124.582 125.696 -1.114 RESID 104 (V): HA 4.644 4.644 4.100 0.544 RESID 104 (V): C 173.763 173.763 173.997 -0.234 RESID 104 (V): CA 59.963 59.963 61.584 -1.621 RESID 104 (V): CB 34.370 34.370 33.215 1.155 RESID 104 (V): H 9.245 9.245 8.722 0.523 RESID 105 (E): N 127.755 127.755 128.565 -0.810 RESID 105 (E): HA 5.252 5.252 4.785 0.467 RESID 105 (E): C 174.572 174.572 174.950 -0.378 RESID 105 (E): CA 54.359 54.359 54.508 -0.149 RESID 105 (E): CB 32.818 32.818 32.011 0.807 RESID 105 (E): H 9.040 9.040 8.607 0.433 RESID 106 (V): N 127.452 127.452 127.624 -0.172 RESID 106 (V): HA 4.768 4.768 4.187 0.581 RESID 106 (V): C 174.692 174.692 174.825 -0.133 RESID 106 (V): CA 60.423 60.423 61.657 -1.234 RESID 106 (V): CB 34.142 34.142 31.971 2.171 RESID 106 (V): H 9.315 9.315 8.573 0.742 RESID 107 (I): N 127.006 127.006 129.122 -2.116 RESID 107 (I): HA 4.617 4.617 4.165 0.452 RESID 107 (I): C 176.187 176.187 175.488 0.699 RESID 107 (I): CA 60.406 60.406 60.061 0.345 RESID 107 (I): CB 38.521 38.521 37.487 1.034 RESID 107 (I): H 8.814 8.814 8.472 0.342 RESID 108 (L): N 128.313 128.313 130.078 -1.765 RESID 108 (L): HA 4.757 4.757 4.325 0.432 RESID 108 (L): C 176.058 176.058 176.267 -0.209 RESID 108 (L): CA 54.124 54.124 54.225 -0.101 RESID 108 (L): CB 43.074 43.074 41.276 1.798 RESID 108 (L): H 8.652 8.652 8.175 0.477 RESID 109 (E): HA 4.532 4.532 4.302 0.230 RESID 109 (E): C 175.408 175.408 174.975 0.433 RESID 109 (E): CA 55.361 55.361 55.467 -0.106 RESID 109 (E): CB 30.647 30.647 29.202 1.445 RESID 110 (L): N 125.467 125.467 126.129 -0.662 RESID 110 (L): HA 4.401 4.401 4.243 0.158 RESID 110 (L): C 176.854 176.854 176.280 0.574 RESID 110 (L): CA 54.969 54.969 53.598 1.371 RESID 110 (L): CB 42.515 42.515 39.822 2.693 RESID 110 (L): H 8.402 8.402 7.842 0.560 RESID 111 (E): N 121.575 121.575 119.888 1.687 RESID 111 (E): HA 4.261 4.261 3.688 0.573 RESID 111 (E): CA 56.521 56.521 56.515 0.006 RESID 111 (E): CB 30.291 30.291 29.166 1.125 RESID 111 (E): H 8.607 8.607 8.182 0.425 N HA C CA CB H RESID 4 (K): ----- 0.138 0.621 -0.882 0.470 ----- RESID 5 (E): -1.875 -0.230 0.675 1.311 -3.319 0.021 RESID 6 (L): -0.292 -0.117 -1.387 -0.182 0.324 -0.343 RESID 7 (R): -1.942 0.208 0.198 -1.015 1.557 -0.273 RESID 8 (V): 2.280 -0.510 -1.074 1.144 -0.856 0.516 RESID 9 (E): -0.011 0.233 0.192 0.540 -0.544 0.207 RESID 10 (I): 0.968 0.612 -0.164 -0.823 1.681 0.262 RESID 11 (K): -4.323 0.556 0.840 0.797 1.293 0.521 RESID 12 (I): -6.166 1.006 0.502 0.600 2.575 0.254 RESID 13 (D): 1.065 0.533 0.596 -1.508 2.735 1.132 RESID 14 (C): -1.955 0.268 -0.924 0.517 0.685 1.077 RESID 15 (G): -0.034 ----- 1.325 0.504 ----- 0.869 RESID 16 (N): ----- -0.154 0.623 0.527 -0.441 ----- RESID 17 (D): -6.416 0.052 -0.856 -1.088 -0.670 -0.411 RESID 18 (D): 3.889 0.011 1.279 -0.607 -0.491 -0.135 RESID 19 (K): 1.569 -0.114 1.313 0.447 -2.155 0.357 RESID 20 (E): 2.065 0.140 -0.775 0.115 0.144 0.143 RESID 21 (T): 1.659 0.122 -0.984 0.264 2.053 -0.149 RESID 22 (T): 2.088 -0.221 -0.730 1.623 -0.781 0.279 RESID 23 (Y): -0.518 0.030 -1.467 -0.185 2.142 0.386 RESID 24 (D): -1.437 -0.107 -1.628 0.344 0.488 -0.172 RESID 25 (L): 8.397 -0.532 0.432 -0.754 -2.815 0.823 RESID 26 (Y): 5.375 -0.256 1.225 0.345 -1.664 0.343 RESID 27 (F): -7.034 0.482 0.952 2.000 -0.003 -0.849 RESID 28 (S): -6.683 0.028 0.309 0.487 -1.220 0.391 RESID 29 (K): 4.140 0.119 0.104 0.435 -3.160 0.437 RESID 30 (A): ----- 0.291 ----- 0.436 0.426 ----- RESID 31 (E): -1.387 0.167 0.179 -0.102 -0.081 0.481 RESID 32 (E): 2.466 0.176 0.701 0.448 0.861 -0.235 RESID 33 (A): 0.434 0.403 0.383 0.532 0.034 0.695 RESID 34 (K): 2.279 0.011 0.187 -0.151 0.152 0.082 RESID 35 (E): 0.144 0.005 0.422 0.329 0.149 0.655 RESID 36 (L): 0.657 0.042 -1.824 0.635 1.133 0.225 RESID 37 (L): -1.596 -0.443 -0.175 0.741 0.455 -0.879 RESID 38 (K): -1.788 -0.101 -0.679 -0.465 0.493 -0.548 RESID 39 (K): -1.127 0.045 0.531 -0.528 0.294 0.212 RESID 40 (V): 0.378 0.047 0.820 0.226 0.019 0.971 RESID 41 (A): -2.011 -0.044 -0.264 -0.197 0.319 0.137 RESID 42 (E): 0.430 -0.069 0.415 0.934 0.367 0.218 RESID 43 (K): -0.130 -0.280 0.524 1.154 0.173 0.031 RESID 44 (A): 0.279 0.171 -0.605 -0.003 -0.216 0.534 RESID 45 (A): -1.324 0.067 -0.448 0.734 -0.110 0.722 RESID 46 (D): -2.431 0.038 -0.758 0.119 1.420 -0.199 RESID 47 (K): 0.095 -0.011 -0.111 0.607 0.336 0.225 RESID 48 (I): 1.209 -0.257 0.809 1.749 1.458 0.770 RESID 49 (K): -2.028 -0.093 0.702 0.412 -0.076 0.411 RESID 50 (K): 0.453 -0.001 0.037 0.324 0.393 0.039 RESID 51 (Q): -4.029 0.096 0.906 0.059 -1.105 0.462 RESID 52 (G): 0.500 ----- -0.566 1.524 ----- 0.230 RESID 53 (C): -2.409 0.228 -1.454 -0.732 0.883 -0.160 RESID 54 (K): 5.618 0.546 -0.435 -1.376 2.093 0.421 RESID 55 (R): -0.374 0.557 0.856 -0.813 0.154 -0.128 RESID 56 (V): -3.605 0.197 -1.251 0.119 -0.643 -0.075 RESID 57 (K): 1.942 0.701 0.036 -0.213 -0.692 -0.279 RESID 58 (I): 2.131 0.758 0.818 0.024 0.559 0.673 RESID 59 (R): -4.281 1.304 0.929 -0.726 2.331 0.794 RESID 60 (F): -13.402 -0.036 -0.196 1.280 -1.040 -0.066 RESID 61 (E): -6.203 0.090 1.294 -0.861 -0.524 0.680 RESID 62 (K): -3.115 -0.077 -0.927 2.059 -0.184 -0.475 RESID 63 (K): -0.469 0.015 -0.925 -0.128 -0.502 0.254 RESID 64 (G): ----- ----- 0.125 -0.179 ----- ----- RESID 65 (L): -0.619 0.176 0.697 -0.092 1.140 0.674 RESID 66 (D): -0.358 0.213 -1.367 -1.783 -1.686 -0.218 RESID 67 (D): -4.405 0.021 0.059 0.411 0.288 -0.189 RESID 68 (D): 0.301 -0.121 0.120 0.520 0.466 0.103 RESID 69 (A): 0.396 -0.440 0.094 0.132 0.722 0.527 RESID 70 (R): -2.769 0.010 0.309 1.295 0.526 0.056 RESID 71 (K): -1.445 -0.081 1.030 0.095 0.170 -0.014 RESID 72 (K): 0.999 -0.383 -0.156 0.323 -0.174 -0.032 RESID 73 (A): 1.682 -0.301 -0.894 0.695 0.220 0.747 RESID 74 (K): -1.298 -0.325 -0.814 0.920 0.585 0.039 RESID 75 (K): -3.241 -0.087 0.503 -0.254 0.190 -0.491 RESID 76 (W): -0.065 -0.105 -0.308 0.231 0.452 -0.035 RESID 77 (A): -1.164 0.266 -0.752 0.571 0.119 0.616 RESID 78 (L): -1.475 0.070 0.555 0.657 0.001 0.563 RESID 79 (E): 1.832 0.045 0.662 0.245 0.091 0.084 RESID 80 (V): 2.470 -0.094 -0.529 -0.157 -0.187 0.505 RESID 81 (A): 0.430 -0.103 -0.940 0.097 0.197 0.186 RESID 82 (N): -0.844 -0.088 -0.356 0.162 0.398 -0.478 RESID 83 (K): 0.312 0.003 0.467 -0.044 -0.255 0.588 RESID 84 (I): 1.455 -0.299 -0.992 1.140 0.686 0.423 RESID 85 (A): ----- -0.122 0.799 0.716 -0.295 -0.261 RESID 86 (N): 0.013 0.101 0.693 0.443 0.580 0.551 RESID 87 (E): 1.446 0.113 0.052 0.340 0.242 0.408 RESID 88 (L): -0.460 -0.162 -0.420 0.138 1.624 -0.057 RESID 89 (G): 2.709 ----- 0.166 0.935 ----- 0.315 RESID 90 (A): -0.097 0.083 1.169 0.007 0.867 0.326 RESID 91 (K): 3.159 0.026 -0.790 0.311 -0.375 -0.008 RESID 92 (Q): 0.845 0.879 -0.891 -2.463 1.436 0.039 RESID 93 (S): 4.870 -0.059 -0.323 1.060 -1.064 0.442 RESID 94 (T): ----- 0.216 ----- -0.215 0.738 ----- RESID 95 (T): -0.475 0.524 ----- -0.073 0.971 0.283 RESID 96 (T): ----- -0.165 ----- -0.459 1.171 ----- RESID 97 (T): -0.833 0.733 ----- -0.096 1.655 0.350 RESID 98 (D): ----- 0.418 -1.975 -0.673 0.038 ----- RESID 99 (G): 3.203 ----- -0.688 -1.371 ----- -0.365 RESID 100 (D): ----- 0.071 1.106 0.952 0.118 ----- RESID 101 (T): -0.577 0.008 0.210 -0.846 -1.243 -0.104 RESID 102 (F): 4.661 0.021 0.070 0.156 -1.525 -0.405 RESID 103 (E): -2.345 -0.143 -0.765 0.111 0.913 -0.702 RESID 104 (V): -1.114 0.544 -0.234 -1.621 1.155 0.523 RESID 105 (E): -0.810 0.467 -0.378 -0.149 0.807 0.433 RESID 106 (V): -0.172 0.581 -0.133 -1.234 2.171 0.742 RESID 107 (I): -2.116 0.452 0.699 0.345 1.034 0.342 RESID 108 (L): -1.765 0.432 -0.209 -0.101 1.798 0.477 RESID 109 (E): ----- 0.230 0.433 -0.106 1.445 ----- RESID 110 (L): -0.662 0.158 0.574 1.371 2.693 0.560 RESID 111 (E): 1.687 0.573 ----- 0.006 1.125 0.425 DATA CS_STAT_INFO N RMS: 2.990 ppm Count: 98 Average Difference: 0.352 +/- 2.985 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 104 Average Difference: -0.103 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.780 ppm Count: 102 Average Difference: 0.022 +/- 0.784 ppm DATA CS_STAT_INFO CA RMS: 0.802 ppm Count: 109 Average Difference: -0.137 +/- 0.793 ppm DATA CS_STAT_INFO CB RMS: 1.158 ppm Count: 104 Average Difference: -0.278 +/- 1.130 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 99 Average Difference: -0.207 +/- 0.416 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.120 4.120 4.823 -0.703 RESID 2 (A): CA 52.161 52.161 52.252 -0.091 RESID 2 (A): CB 19.392 19.392 20.928 -1.536 RESID 4 (K): HA 4.378 4.378 4.481 -0.103 RESID 4 (K): C 176.563 176.563 176.274 0.289 RESID 4 (K): CA 56.384 56.384 55.052 1.332 RESID 4 (K): CB 33.156 33.156 34.472 -1.316 RESID 5 (E): N 122.511 122.511 117.435 5.076 RESID 5 (E): HA 4.377 4.377 4.036 0.341 RESID 5 (E): C 176.099 176.099 175.095 1.004 RESID 5 (E): CA 56.384 56.384 58.528 -2.144 RESID 5 (E): CB 29.803 29.803 29.156 0.647 RESID 5 (E): H 8.601 8.601 8.635 -0.034 RESID 6 (L): N 124.063 124.063 122.853 1.210 RESID 6 (L): HA 4.399 4.399 4.520 -0.121 RESID 6 (L): C 175.082 175.082 175.538 -0.456 RESID 6 (L): CA 54.725 54.725 54.455 0.270 RESID 6 (L): CB 42.213 42.213 41.803 0.410 RESID 6 (L): H 8.409 8.409 7.971 0.438 RESID 7 (R): N 122.244 122.244 125.747 -3.503 RESID 7 (R): HA 4.445 4.445 4.489 -0.044 RESID 7 (R): C 174.768 174.768 174.642 0.126 RESID 7 (R): CA 54.690 54.690 55.653 -0.963 RESID 7 (R): CB 32.090 32.090 31.402 0.688 RESID 7 (R): H 8.016 8.016 8.189 -0.173 RESID 8 (V): N 123.767 123.767 127.433 -3.666 RESID 8 (V): HA 4.292 4.292 4.593 -0.301 RESID 8 (V): C 173.562 173.562 174.911 -1.349 RESID 8 (V): CA 60.842 60.842 62.582 -1.740 RESID 8 (V): CB 34.184 34.184 33.001 1.183 RESID 8 (V): H 8.659 8.659 8.500 0.159 RESID 9 (E): N 127.779 127.779 128.936 -1.157 RESID 9 (E): HA 4.890 4.890 4.951 -0.061 RESID 9 (E): C 175.446 175.446 175.131 0.315 RESID 9 (E): CA 55.483 55.483 54.998 0.485 RESID 9 (E): CB 30.750 30.750 31.119 -0.369 RESID 9 (E): H 8.513 8.513 9.070 -0.557 RESID 10 (I): N 127.770 127.770 126.400 1.370 RESID 10 (I): HA 4.900 4.900 4.334 0.566 RESID 10 (I): C 174.981 174.981 174.848 0.133 RESID 10 (I): CA 58.424 58.424 59.202 -0.778 RESID 10 (I): CB 38.645 38.645 37.062 1.583 RESID 10 (I): H 9.199 9.199 8.666 0.533 RESID 11 (K): N 125.866 125.866 129.080 -3.214 RESID 11 (K): HA 5.438 5.438 5.386 0.052 RESID 11 (K): C 175.835 175.835 175.196 0.639 RESID 11 (K): CA 54.817 54.817 54.473 0.344 RESID 11 (K): CB 35.060 35.060 36.231 -1.171 RESID 11 (K): H 9.257 9.257 8.861 0.396 RESID 12 (I): N 121.799 121.799 125.963 -4.164 RESID 12 (I): HA 5.299 5.299 4.419 0.880 RESID 12 (I): C 175.132 175.132 174.175 0.957 RESID 12 (I): CA 59.134 59.134 58.688 0.446 RESID 12 (I): CB 39.666 39.666 38.788 0.877 RESID 12 (I): H 9.075 9.075 8.790 0.285 RESID 13 (D): N 129.263 129.263 127.775 1.488 RESID 13 (D): HA 5.209 5.209 4.999 0.210 RESID 13 (D): C 175.898 175.898 175.279 0.619 RESID 13 (D): CA 52.731 52.731 54.066 -1.335 RESID 13 (D): CB 43.750 43.750 41.072 2.678 RESID 13 (D): H 9.415 9.415 8.709 0.706 RESID 14 (C): N 122.767 122.767 123.732 -0.965 RESID 14 (C): HA 4.932 4.932 4.282 0.650 RESID 14 (C): C 174.228 174.228 175.543 -1.315 RESID 14 (C): CA 58.269 58.269 60.090 -1.821 RESID 14 (C): CB 28.447 28.447 29.074 -0.627 RESID 14 (C): H 9.274 9.274 8.796 0.478 RESID 15 (G): N 110.606 110.606 108.441 2.165 RESID 15 (G): C 173.986 173.986 174.110 -0.124 RESID 15 (G): CA 45.892 45.892 45.466 0.426 RESID 15 (G): H 8.919 8.919 8.315 0.604 RESID 16 (N): HA 4.796 4.796 4.876 -0.080 RESID 16 (N): C 175.157 175.157 174.567 0.590 RESID 16 (N): CA 53.181 53.181 52.860 0.321 RESID 16 (N): CB 38.955 38.955 38.148 0.807 RESID 17 (D): N 118.767 118.767 121.256 -2.489 RESID 17 (D): HA 4.589 4.589 4.783 -0.194 RESID 17 (D): C 175.493 175.493 176.304 -0.811 RESID 17 (D): CA 54.533 54.533 54.392 0.141 RESID 17 (D): CB 40.992 40.992 39.694 1.298 RESID 17 (D): H 8.409 8.409 7.699 0.710 RESID 18 (D): N 119.912 119.912 121.546 -1.634 RESID 18 (D): HA 4.606 4.606 4.413 0.193 RESID 18 (D): C 175.870 175.870 177.211 -1.341 RESID 18 (D): CA 54.242 54.242 56.784 -2.542 RESID 18 (D): CB 41.116 41.116 41.038 0.078 RESID 18 (D): H 8.291 8.291 7.992 0.299 RESID 19 (K): N 120.828 120.828 121.764 -0.936 RESID 19 (K): HA 4.439 4.439 4.258 0.181 RESID 19 (K): C 176.121 176.121 175.589 0.532 RESID 19 (K): CA 55.646 55.646 55.407 0.239 RESID 19 (K): CB 33.015 33.015 31.986 1.028 RESID 19 (K): H 8.140 8.140 8.308 -0.168 RESID 20 (E): N 123.292 123.292 124.815 -1.523 RESID 20 (E): HA 4.540 4.540 4.237 0.303 RESID 20 (E): C 176.413 176.413 176.750 -0.337 RESID 20 (E): CA 56.518 56.518 56.558 -0.040 RESID 20 (E): CB 30.543 30.543 29.629 0.914 RESID 20 (E): H 8.645 8.645 8.338 0.307 RESID 21 (T): N 119.747 119.747 124.201 -4.454 RESID 21 (T): HA 4.517 4.517 4.357 0.160 RESID 21 (T): C 173.148 173.148 173.271 -0.123 RESID 21 (T): CA 61.989 61.989 62.461 -0.472 RESID 21 (T): CB 70.485 70.485 68.904 1.581 RESID 21 (T): H 8.589 8.589 8.440 0.149 RESID 22 (T): N 119.539 119.539 122.456 -2.917 RESID 22 (T): HA 5.342 5.342 5.092 0.250 RESID 22 (T): C 173.148 173.148 173.343 -0.195 RESID 22 (T): CA 60.977 60.977 60.810 0.167 RESID 22 (T): CB 70.490 70.490 71.042 -0.552 RESID 22 (T): H 8.191 8.191 8.202 -0.011 RESID 23 (Y): N 123.279 123.279 125.631 -2.352 RESID 23 (Y): HA 4.654 4.654 4.640 0.014 RESID 23 (Y): C 173.400 173.400 174.936 -1.536 RESID 23 (Y): CA 56.982 56.982 56.770 0.212 RESID 23 (Y): CB 42.318 42.318 40.033 2.285 RESID 23 (Y): H 9.268 9.268 8.863 0.405 RESID 24 (D): N 121.837 121.837 124.096 -2.259 RESID 24 (D): HA 4.844 4.844 5.371 -0.527 RESID 24 (D): C 173.400 173.400 175.470 -2.070 RESID 24 (D): CA 53.469 53.469 53.008 0.461 RESID 24 (D): CB 41.941 41.941 41.203 0.738 RESID 24 (D): H 8.484 8.484 8.725 -0.241 RESID 25 (L): N 126.268 126.268 122.703 3.565 RESID 25 (L): HA 4.100 4.100 4.448 -0.348 RESID 25 (L): C 174.677 174.677 176.083 -1.406 RESID 25 (L): CA 52.733 52.733 55.159 -2.426 RESID 25 (L): CB 42.626 42.626 43.424 -0.798 RESID 25 (L): H 8.619 8.619 7.710 0.909 RESID 26 (Y): N 123.695 123.695 114.743 8.952 RESID 26 (Y): HA 4.635 4.635 4.666 -0.031 RESID 26 (Y): C 176.833 176.833 175.347 1.486 RESID 26 (Y): CA 56.282 56.282 58.314 -2.032 RESID 26 (Y): CB 38.143 38.143 36.029 2.114 RESID 26 (Y): H 8.465 8.465 7.581 0.884 RESID 27 (F): N 119.951 119.951 125.002 -5.051 RESID 27 (F): HA 4.786 4.786 4.496 0.290 RESID 27 (F): C 176.205 176.205 174.310 1.895 RESID 27 (F): CA 60.136 60.136 57.550 2.586 RESID 27 (F): CB 38.455 38.455 41.723 -3.268 RESID 27 (F): H 7.991 7.991 8.092 -0.101 RESID 28 (S): N 114.987 114.987 114.773 0.214 RESID 28 (S): HA 4.455 4.455 4.195 0.260 RESID 28 (S): C 174.517 174.517 172.412 2.105 RESID 28 (S): CA 59.489 59.489 57.667 1.822 RESID 28 (S): CB 62.828 62.828 64.282 -1.454 RESID 28 (S): H 8.508 8.508 7.295 1.213 RESID 29 (K): N 123.721 123.721 120.127 3.594 RESID 29 (K): HA 4.653 4.653 4.432 0.221 RESID 29 (K): C 175.954 175.954 176.040 -0.086 RESID 29 (K): CA 54.695 54.695 53.944 0.751 RESID 29 (K): CB 31.548 31.548 35.604 -4.056 RESID 29 (K): H 7.723 7.723 6.992 0.731 RESID 30 (A): HA 4.072 4.072 4.312 -0.240 RESID 30 (A): CA 55.547 55.547 54.961 0.586 RESID 30 (A): CB 18.771 18.771 18.265 0.506 RESID 31 (E): N 117.703 117.703 118.127 -0.424 RESID 31 (E): HA 4.178 4.178 4.104 0.074 RESID 31 (E): C 179.251 179.251 179.071 0.180 RESID 31 (E): CA 59.596 59.596 59.299 0.297 RESID 31 (E): CB 28.599 28.599 28.606 -0.007 RESID 31 (E): H 9.034 9.034 8.800 0.234 RESID 32 (E): N 121.084 121.084 118.706 2.378 RESID 32 (E): HA 4.185 4.185 4.169 0.016 RESID 32 (E): C 179.251 179.251 178.334 0.917 RESID 32 (E): CA 59.217 59.217 58.436 0.781 RESID 32 (E): CB 29.331 29.331 28.626 0.705 RESID 32 (E): H 8.046 8.046 8.013 0.033 RESID 33 (A): N 122.906 122.906 123.789 -0.883 RESID 33 (A): HA 4.090 4.090 3.755 0.335 RESID 33 (A): C 180.244 180.244 180.122 0.122 RESID 33 (A): CA 55.519 55.519 54.933 0.586 RESID 33 (A): CB 17.968 17.968 17.916 0.052 RESID 33 (A): H 8.383 8.383 7.626 0.757 RESID 34 (K): N 119.560 119.560 118.276 1.284 RESID 34 (K): HA 4.190 4.190 4.099 0.091 RESID 34 (K): C 179.198 179.198 178.918 0.280 RESID 34 (K): CA 59.481 59.481 59.836 -0.355 RESID 34 (K): CB 32.452 32.452 32.309 0.143 RESID 34 (K): H 7.885 7.885 8.124 -0.239 RESID 35 (E): N 121.053 121.053 120.356 0.697 RESID 35 (E): HA 4.181 4.181 4.157 0.024 RESID 35 (E): C 179.288 179.288 178.974 0.314 RESID 35 (E): CA 59.391 59.391 59.226 0.165 RESID 35 (E): CB 29.344 29.344 29.738 -0.394 RESID 35 (E): H 8.042 8.042 7.512 0.530 RESID 36 (L): N 121.053 121.053 120.599 0.454 RESID 36 (L): HA 4.237 4.237 4.179 0.058 RESID 36 (L): C 177.982 177.982 179.489 -1.507 RESID 36 (L): CA 57.737 57.737 57.577 0.160 RESID 36 (L): CB 41.941 41.941 41.115 0.826 RESID 36 (L): H 8.434 8.434 8.352 0.082 RESID 37 (L): N 120.035 120.035 121.005 -0.970 RESID 37 (L): HA 3.616 3.616 3.946 -0.330 RESID 37 (L): C 178.070 178.070 178.369 -0.299 RESID 37 (L): CA 59.549 59.549 58.809 0.740 RESID 37 (L): CB 42.148 42.148 41.896 0.252 RESID 37 (L): H 7.883 7.883 8.653 -0.770 RESID 38 (K): N 116.604 116.604 118.606 -2.002 RESID 38 (K): HA 3.796 3.796 3.970 -0.174 RESID 38 (K): C 178.246 178.246 178.976 -0.730 RESID 38 (K): CA 59.515 59.515 59.426 0.089 RESID 38 (K): CB 32.595 32.595 32.244 0.351 RESID 38 (K): H 7.102 7.102 7.686 -0.584 RESID 39 (K): N 118.823 118.823 119.519 -0.696 RESID 39 (K): HA 4.155 4.155 4.061 0.094 RESID 39 (K): C 179.464 179.464 178.826 0.638 RESID 39 (K): CA 59.126 59.126 59.489 -0.362 RESID 39 (K): CB 32.694 32.694 32.487 0.207 RESID 39 (K): H 7.752 7.752 7.797 -0.045 RESID 40 (V): N 119.336 119.336 119.353 -0.017 RESID 40 (V): HA 3.353 3.353 3.574 -0.221 RESID 40 (V): C 178.612 178.612 177.756 0.856 RESID 40 (V): CA 66.336 66.336 65.427 0.909 RESID 40 (V): CB 31.152 31.152 30.746 0.406 RESID 40 (V): H 8.925 8.925 7.947 0.978 RESID 41 (A): N 120.709 120.709 122.757 -2.048 RESID 41 (A): HA 3.895 3.895 3.890 0.005 RESID 41 (A): C 179.163 179.163 179.059 0.104 RESID 41 (A): CA 55.025 55.025 55.796 -0.771 RESID 41 (A): CB 18.695 18.695 18.310 0.385 RESID 41 (A): H 8.001 8.001 7.840 0.161 RESID 42 (E): N 117.330 117.330 117.305 0.025 RESID 42 (E): HA 3.936 3.936 4.018 -0.082 RESID 42 (E): C 179.452 179.452 178.869 0.583 RESID 42 (E): CA 59.611 59.611 58.486 1.125 RESID 42 (E): CB 29.739 29.739 29.066 0.673 RESID 42 (E): H 8.197 8.197 8.058 0.139 RESID 43 (K): N 119.586 119.586 120.480 -0.894 RESID 43 (K): HA 4.198 4.198 3.949 0.249 RESID 43 (K): C 179.595 179.595 178.967 0.628 RESID 43 (K): CA 58.769 58.769 59.312 -0.543 RESID 43 (K): CB 32.071 32.071 32.211 -0.140 RESID 43 (K): H 8.119 8.119 7.655 0.464 RESID 44 (A): N 121.948 121.948 120.440 1.508 RESID 44 (A): HA 4.266 4.266 4.161 0.105 RESID 44 (A): C 178.937 178.937 179.157 -0.220 RESID 44 (A): CA 54.990 54.990 54.714 0.276 RESID 44 (A): CB 17.801 17.801 18.486 -0.685 RESID 44 (A): H 8.396 8.396 7.945 0.451 RESID 45 (A): N 118.814 118.814 120.328 -1.514 RESID 45 (A): HA 3.957 3.957 3.906 0.051 RESID 45 (A): C 178.887 178.887 178.812 0.075 RESID 45 (A): CA 55.568 55.568 54.962 0.606 RESID 45 (A): CB 18.027 18.027 18.072 -0.045 RESID 45 (A): H 8.519 8.519 7.624 0.895 RESID 46 (D): N 116.930 116.930 118.048 -1.118 RESID 46 (D): HA 4.399 4.399 4.377 0.022 RESID 46 (D): C 178.020 178.020 178.231 -0.211 RESID 46 (D): CA 57.640 57.640 57.654 -0.014 RESID 46 (D): CB 41.836 41.836 40.821 1.015 RESID 46 (D): H 7.852 7.852 7.892 -0.040 RESID 47 (K): N 119.467 119.467 119.847 -0.380 RESID 47 (K): HA 4.093 4.093 4.092 0.001 RESID 47 (K): C 178.924 178.924 179.164 -0.240 RESID 47 (K): CA 59.672 59.672 59.291 0.382 RESID 47 (K): CB 32.511 32.511 32.192 0.319 RESID 47 (K): H 7.692 7.692 7.442 0.250 RESID 48 (I): N 119.929 119.929 118.157 1.772 RESID 48 (I): HA 3.740 3.740 3.694 0.046 RESID 48 (I): C 179.025 179.025 177.970 1.055 RESID 48 (I): CA 64.978 64.978 65.071 -0.093 RESID 48 (I): CB 38.292 38.292 37.643 0.649 RESID 48 (I): H 8.585 8.585 7.685 0.900 RESID 49 (K): N 119.534 119.534 120.224 -0.690 RESID 49 (K): HA 4.017 4.017 4.143 -0.126 RESID 49 (K): C 179.025 179.025 177.983 1.042 RESID 49 (K): CA 59.647 59.647 58.839 0.808 RESID 49 (K): CB 32.601 32.601 32.598 0.003 RESID 49 (K): H 8.353 8.353 7.735 0.618 RESID 50 (K): N 117.423 117.423 116.186 1.237 RESID 50 (K): HA 4.216 4.216 4.191 0.025 RESID 50 (K): C 178.510 178.510 177.655 0.855 RESID 50 (K): CA 58.497 58.497 58.452 0.045 RESID 50 (K): CB 33.322 33.322 33.514 -0.192 RESID 50 (K): H 7.996 7.996 7.813 0.183 RESID 51 (Q): N 115.137 115.137 116.320 -1.183 RESID 51 (Q): HA 4.481 4.481 4.513 -0.032 RESID 51 (Q): C 177.292 177.292 174.689 2.603 RESID 51 (Q): CA 56.007 56.007 55.759 0.248 RESID 51 (Q): CB 29.940 29.940 32.236 -2.296 RESID 51 (Q): H 8.384 8.384 8.193 0.191 RESID 52 (G): N 109.119 109.119 105.843 3.276 RESID 52 (G): C 174.391 174.391 171.338 3.053 RESID 52 (G): CA 46.560 46.560 45.415 1.145 RESID 52 (G): H 8.218 8.218 7.933 0.285 RESID 53 (C): N 116.935 116.935 119.457 -2.522 RESID 53 (C): HA 4.485 4.485 4.885 -0.400 RESID 53 (C): C 173.989 173.989 174.946 -0.957 RESID 53 (C): CA 58.148 58.148 56.806 1.342 RESID 53 (C): CB 28.714 28.714 28.815 -0.101 RESID 53 (C): H 7.623 7.623 8.481 -0.858 RESID 54 (K): N 120.659 120.659 122.063 -1.404 RESID 54 (K): HA 4.500 4.500 4.506 -0.006 RESID 54 (K): C 174.793 174.793 176.914 -2.121 RESID 54 (K): CA 56.326 56.326 58.152 -1.826 RESID 54 (K): CB 33.710 33.710 33.116 0.594 RESID 54 (K): H 8.765 8.765 8.416 0.349 RESID 55 (R): N 117.927 117.927 118.284 -0.357 RESID 55 (R): HA 5.443 5.443 4.988 0.455 RESID 55 (R): C 174.517 174.517 174.143 0.374 RESID 55 (R): CA 54.589 54.589 54.210 0.379 RESID 55 (R): CB 33.616 33.616 33.629 -0.013 RESID 55 (R): H 7.603 7.603 7.741 -0.138 RESID 56 (V): N 122.079 122.079 124.639 -2.560 RESID 56 (V): HA 4.825 4.825 4.630 0.195 RESID 56 (V): C 173.311 173.311 174.147 -0.836 RESID 56 (V): CA 60.285 60.285 61.220 -0.935 RESID 56 (V): CB 34.930 34.930 34.530 0.400 RESID 56 (V): H 8.853 8.853 8.927 -0.074 RESID 57 (K): N 125.849 125.849 128.020 -2.171 RESID 57 (K): HA 5.604 5.604 4.943 0.661 RESID 57 (K): C 174.881 174.881 175.518 -0.637 RESID 57 (K): CA 54.738 54.738 55.142 -0.404 RESID 57 (K): CB 35.935 35.935 34.730 1.205 RESID 57 (K): H 8.819 8.819 8.841 -0.022 RESID 58 (I): N 125.213 125.213 126.144 -0.931 RESID 58 (I): HA 5.167 5.167 4.569 0.598 RESID 58 (I): C 174.981 174.981 174.712 0.269 RESID 58 (I): CA 60.596 60.596 60.763 -0.167 RESID 58 (I): CB 40.859 40.859 38.626 2.233 RESID 58 (I): H 9.204 9.204 8.895 0.309 RESID 59 (R): N 124.047 124.047 128.960 -4.913 RESID 59 (R): HA 6.101 6.101 4.785 1.316 RESID 59 (R): C 175.144 175.144 173.836 1.308 RESID 59 (R): CA 54.091 54.091 54.998 -0.907 RESID 59 (R): CB 36.035 36.035 33.566 2.469 RESID 59 (R): H 9.467 9.467 9.051 0.416 RESID 60 (F): N 113.223 113.223 127.178 -13.955 RESID 60 (F): HA 5.204 5.204 5.448 -0.244 RESID 60 (F): C 173.110 173.110 173.439 -0.329 RESID 60 (F): CA 56.931 56.931 56.377 0.554 RESID 60 (F): CB 42.380 42.380 43.662 -1.282 RESID 60 (F): H 8.451 8.451 8.829 -0.378 RESID 61 (E): N 121.333 121.333 125.823 -4.490 RESID 61 (E): HA 4.644 4.644 4.278 0.366 RESID 61 (E): C 177.147 177.147 175.503 1.644 RESID 61 (E): CA 55.965 55.965 56.806 -0.841 RESID 61 (E): CB 30.698 30.698 30.444 0.254 RESID 61 (E): H 9.572 9.572 7.611 1.961 RESID 62 (K): N 121.311 121.311 120.660 0.651 RESID 62 (K): HA 4.343 4.343 4.522 -0.179 RESID 62 (K): C 177.398 177.398 177.363 0.035 RESID 62 (K): CA 58.185 58.185 55.396 2.789 RESID 62 (K): CB 32.937 32.937 34.461 -1.524 RESID 62 (K): H 8.160 8.160 8.159 0.001 RESID 63 (K): N 120.742 120.742 118.392 2.350 RESID 63 (K): HA 4.118 4.118 3.883 0.235 RESID 63 (K): C 177.015 177.015 176.238 0.777 RESID 63 (K): CA 58.693 58.693 58.518 0.175 RESID 63 (K): CB 31.677 31.677 31.543 0.134 RESID 63 (K): H 8.028 8.028 8.205 -0.177 RESID 64 (G): C 174.039 174.039 174.667 -0.628 RESID 64 (G): CA 44.863 44.863 44.787 0.076 RESID 65 (L): N 119.849 119.849 119.246 0.603 RESID 65 (L): HA 4.624 4.624 4.674 -0.050 RESID 65 (L): C 177.493 177.493 176.397 1.096 RESID 65 (L): CA 54.128 54.128 54.462 -0.334 RESID 65 (L): CB 43.686 43.686 41.928 1.758 RESID 65 (L): H 7.836 7.836 7.512 0.324 RESID 66 (D): N 123.296 123.296 119.484 3.812 RESID 66 (D): HA 4.672 4.672 4.528 0.144 RESID 66 (D): C 175.471 175.471 176.960 -1.489 RESID 66 (D): CA 52.820 52.820 54.365 -1.545 RESID 66 (D): CB 41.017 41.017 42.502 -1.485 RESID 66 (D): H 8.226 8.226 8.388 -0.162 RESID 67 (D): N 118.859 118.859 124.139 -5.280 RESID 67 (D): HA 4.243 4.243 4.331 -0.088 RESID 67 (D): C 178.121 178.121 177.663 0.458 RESID 67 (D): CA 58.473 58.473 56.933 1.540 RESID 67 (D): CB 41.067 41.067 41.108 -0.042 RESID 67 (D): H 8.529 8.529 8.791 -0.262 RESID 68 (D): N 119.187 119.187 119.572 -0.385 RESID 68 (D): HA 4.340 4.340 4.430 -0.090 RESID 68 (D): C 177.807 177.807 177.854 -0.047 RESID 68 (D): CA 57.481 57.481 57.500 -0.019 RESID 68 (D): CB 41.459 41.459 40.767 0.692 RESID 68 (D): H 8.244 8.244 8.047 0.197 RESID 69 (A): N 122.537 122.537 121.712 0.825 RESID 69 (A): HA 3.628 3.628 4.280 -0.652 RESID 69 (A): C 179.452 179.452 179.673 -0.221 RESID 69 (A): CA 55.016 55.016 55.073 -0.057 RESID 69 (A): CB 19.163 19.163 18.721 0.442 RESID 69 (A): H 8.191 8.191 8.093 0.098 RESID 70 (R): N 115.799 115.799 119.346 -3.547 RESID 70 (R): HA 3.723 3.723 4.039 -0.316 RESID 70 (R): C 178.183 178.183 177.924 0.259 RESID 70 (R): CA 60.348 60.348 59.637 0.711 RESID 70 (R): CB 30.612 30.612 30.217 0.395 RESID 70 (R): H 8.419 8.419 8.201 0.218 RESID 71 (K): N 118.170 118.170 118.647 -0.477 RESID 71 (K): HA 3.837 3.837 4.016 -0.179 RESID 71 (K): C 179.891 179.891 179.143 0.748 RESID 71 (K): CA 59.650 59.650 59.195 0.455 RESID 71 (K): CB 32.419 32.419 32.198 0.221 RESID 71 (K): H 7.781 7.781 8.095 -0.314 RESID 72 (K): N 119.730 119.730 119.403 0.327 RESID 72 (K): HA 3.736 3.736 4.091 -0.355 RESID 72 (K): C 178.874 178.874 178.645 0.229 RESID 72 (K): CA 59.573 59.573 58.555 1.018 RESID 72 (K): CB 32.393 32.393 32.062 0.331 RESID 72 (K): H 7.835 7.835 8.251 -0.416 RESID 73 (A): N 123.068 123.068 120.997 2.071 RESID 73 (A): HA 3.755 3.755 3.657 0.098 RESID 73 (A): C 178.246 178.246 179.432 -1.186 RESID 73 (A): CA 55.350 55.350 54.782 0.568 RESID 73 (A): CB 17.646 17.646 17.864 -0.218 RESID 73 (A): H 8.343 8.343 7.738 0.605 RESID 74 (K): N 117.936 117.936 117.236 0.700 RESID 74 (K): HA 3.644 3.644 2.841 0.803 RESID 74 (K): C 177.694 177.694 178.196 -0.502 RESID 74 (K): CA 60.321 60.321 58.659 1.662 RESID 74 (K): CB 32.675 32.675 31.430 1.245 RESID 74 (K): H 7.934 7.934 7.905 0.029 RESID 75 (K): N 116.863 116.863 120.412 -3.549 RESID 75 (K): HA 3.979 3.979 4.053 -0.074 RESID 75 (K): C 178.884 178.884 178.525 0.359 RESID 75 (K): CA 59.409 59.409 58.817 0.592 RESID 75 (K): CB 32.497 32.497 32.567 -0.070 RESID 75 (K): H 7.371 7.371 7.222 0.149 RESID 76 (W): N 121.108 121.108 121.863 -0.755 RESID 76 (W): HA 4.197 4.197 4.308 -0.111 RESID 76 (W): C 177.618 177.618 177.675 -0.057 RESID 76 (W): CA 61.726 61.726 60.985 0.741 RESID 76 (W): CB 29.993 29.993 29.118 0.875 RESID 76 (W): H 8.156 8.156 8.299 -0.143 RESID 77 (A): N 120.099 120.099 120.624 -0.525 RESID 77 (A): HA 4.099 4.099 3.443 0.656 RESID 77 (A): C 179.125 179.125 179.738 -0.613 RESID 77 (A): CA 55.648 55.648 54.739 0.909 RESID 77 (A): CB 18.319 18.319 18.023 0.296 RESID 77 (A): H 8.883 8.883 8.059 0.824 RESID 78 (L): N 116.584 116.584 118.704 -2.120 RESID 78 (L): HA 4.131 4.131 3.945 0.186 RESID 78 (L): C 179.828 179.828 179.095 0.733 RESID 78 (L): CA 57.843 57.843 57.526 0.316 RESID 78 (L): CB 41.698 41.698 41.741 -0.043 RESID 78 (L): H 8.238 8.238 7.614 0.624 RESID 79 (E): N 121.435 121.435 119.662 1.773 RESID 79 (E): HA 4.103 4.103 3.967 0.136 RESID 79 (E): C 180.004 180.004 179.274 0.730 RESID 79 (E): CA 59.370 59.370 59.411 -0.041 RESID 79 (E): CB 29.122 29.122 29.520 -0.399 RESID 79 (E): H 8.296 8.296 7.787 0.509 RESID 80 (V): N 122.863 122.863 120.007 2.856 RESID 80 (V): HA 3.355 3.355 3.461 -0.106 RESID 80 (V): C 177.044 177.044 177.341 -0.297 RESID 80 (V): CA 66.469 66.469 66.578 -0.109 RESID 80 (V): CB 30.698 30.698 30.931 -0.233 RESID 80 (V): H 8.603 8.603 7.971 0.632 RESID 81 (A): N 122.490 122.490 122.482 0.008 RESID 81 (A): HA 3.733 3.733 3.793 -0.060 RESID 81 (A): C 178.529 178.529 179.453 -0.924 RESID 81 (A): CA 55.645 55.645 55.596 0.049 RESID 81 (A): CB 18.415 18.415 18.206 0.210 RESID 81 (A): H 7.684 7.684 7.640 0.044 RESID 82 (N): N 114.569 114.569 114.636 -0.067 RESID 82 (N): HA 4.378 4.378 4.471 -0.093 RESID 82 (N): C 177.505 177.505 177.506 -0.001 RESID 82 (N): CA 56.203 56.203 55.619 0.584 RESID 82 (N): CB 38.834 38.834 38.528 0.306 RESID 82 (N): H 7.752 7.752 8.082 -0.330 RESID 83 (K): N 121.384 121.384 122.068 -0.684 RESID 83 (K): HA 4.094 4.094 4.041 0.053 RESID 83 (K): C 179.037 179.037 178.750 0.287 RESID 83 (K): CA 59.075 59.075 58.485 0.590 RESID 83 (K): CB 32.148 32.148 31.831 0.317 RESID 83 (K): H 8.343 8.343 7.596 0.747 RESID 84 (I): N 120.298 120.298 118.857 1.441 RESID 84 (I): HA 3.485 3.485 3.743 -0.258 RESID 84 (I): C 177.063 177.063 178.374 -1.311 RESID 84 (I): CA 66.188 66.188 64.295 1.893 RESID 84 (I): CB 38.388 38.388 37.826 0.562 RESID 84 (I): H 8.496 8.496 7.890 0.606 RESID 85 (A): HA 3.816 3.816 3.948 -0.132 RESID 85 (A): C 179.891 179.891 179.673 0.218 RESID 85 (A): CA 55.791 55.791 55.049 0.742 RESID 85 (A): CB 18.048 18.048 17.815 0.233 RESID 85 (A): H 7.768 7.768 7.847 -0.079 RESID 86 (N): N 116.155 116.155 115.092 1.063 RESID 86 (N): HA 4.535 4.535 4.494 0.041 RESID 86 (N): C 178.423 178.423 176.586 1.837 RESID 86 (N): CA 56.106 56.106 55.207 0.899 RESID 86 (N): CB 38.784 38.784 38.583 0.202 RESID 86 (N): H 8.355 8.355 7.876 0.479 RESID 87 (E): N 120.806 120.806 117.930 2.876 RESID 87 (E): HA 4.176 4.176 4.185 -0.009 RESID 87 (E): C 178.381 178.381 177.086 1.295 RESID 87 (E): CA 58.909 58.909 57.915 0.994 RESID 87 (E): CB 29.652 29.652 29.994 -0.342 RESID 87 (E): H 8.431 8.431 7.948 0.483 RESID 88 (L): N 115.825 115.825 111.673 4.152 RESID 88 (L): HA 4.356 4.356 4.858 -0.502 RESID 88 (L): C 177.442 177.442 177.897 -0.455 RESID 88 (L): CA 54.577 54.577 54.568 0.009 RESID 88 (L): CB 43.500 43.500 43.179 0.321 RESID 88 (L): H 7.547 7.547 7.529 0.018 RESID 89 (G): N 109.579 109.579 109.753 -0.174 RESID 89 (G): C 174.321 174.321 174.421 -0.100 RESID 89 (G): CA 46.508 46.508 45.636 0.872 RESID 89 (G): H 7.934 7.934 8.272 -0.338 RESID 90 (A): N 120.990 120.990 122.833 -1.843 RESID 90 (A): HA 4.649 4.649 3.888 0.761 RESID 90 (A): C 177.053 177.053 176.498 0.555 RESID 90 (A): CA 51.074 51.074 53.038 -1.964 RESID 90 (A): CB 21.819 21.819 18.187 3.632 RESID 90 (A): H 8.017 8.017 7.793 0.224 RESID 91 (K): N 120.615 120.615 122.392 -1.777 RESID 91 (K): HA 4.416 4.416 4.358 0.058 RESID 91 (K): C 175.765 175.765 176.992 -1.227 RESID 91 (K): CA 56.179 56.179 56.450 -0.271 RESID 91 (K): CB 32.742 32.742 33.957 -1.215 RESID 91 (K): H 8.366 8.366 8.408 -0.042 RESID 92 (Q): N 119.273 119.273 115.834 3.439 RESID 92 (Q): HA 5.161 5.161 4.417 0.744 RESID 92 (Q): C 175.136 175.136 173.326 1.810 RESID 92 (Q): CA 54.110 54.110 55.423 -1.313 RESID 92 (Q): CB 30.681 30.681 30.865 -0.184 RESID 92 (Q): H 8.495 8.495 7.815 0.680 RESID 93 (S): N 117.003 117.003 116.582 0.421 RESID 93 (S): HA 4.781 4.781 5.260 -0.479 RESID 93 (S): C 173.735 173.735 174.601 -0.866 RESID 93 (S): CA 57.819 57.819 56.692 1.127 RESID 93 (S): CB 64.648 64.648 64.269 0.379 RESID 93 (S): H 8.441 8.441 8.431 0.011 RESID 94 (T): HA 4.781 4.781 4.597 0.184 RESID 94 (T): CA 61.111 61.111 60.616 0.495 RESID 94 (T): CB 71.032 71.032 69.629 1.403 RESID 95 (T): N 119.923 119.923 121.994 -2.071 RESID 95 (T): HA 5.098 5.098 4.445 0.653 RESID 95 (T): CA 60.438 60.438 61.801 -1.363 RESID 95 (T): CB 70.780 70.780 70.051 0.729 RESID 95 (T): H 8.762 8.762 8.208 0.554 RESID 96 (T): HA 4.367 4.367 4.539 -0.172 RESID 96 (T): CA 61.740 61.740 61.949 -0.209 RESID 96 (T): CB 70.992 70.992 70.729 0.263 RESID 97 (T): N 120.315 120.315 120.043 0.272 RESID 97 (T): HA 5.363 5.363 4.680 0.683 RESID 97 (T): CA 61.379 61.379 60.894 0.485 RESID 97 (T): CB 71.216 71.216 70.612 0.605 RESID 97 (T): H 8.999 8.999 8.391 0.608 RESID 98 (D): HA 5.192 5.192 4.811 0.381 RESID 98 (D): C 175.672 175.672 176.305 -0.633 RESID 98 (D): CA 52.593 52.593 53.680 -1.087 RESID 98 (D): CB 41.735 41.735 43.028 -1.293 RESID 99 (G): N 111.919 111.919 107.635 4.284 RESID 99 (G): C 174.049 174.049 175.161 -1.112 RESID 99 (G): CA 45.026 45.026 46.684 -1.658 RESID 99 (G): H 7.817 7.817 8.652 -0.835 RESID 100 (D): HA 4.554 4.554 4.810 -0.256 RESID 100 (D): C 177.518 177.518 176.247 1.271 RESID 100 (D): CA 57.488 57.488 55.102 2.386 RESID 100 (D): CB 41.637 41.637 41.877 -0.240 RESID 101 (T): N 112.835 112.835 113.980 -1.145 RESID 101 (T): HA 4.613 4.613 4.624 -0.011 RESID 101 (T): C 173.003 173.003 172.484 0.519 RESID 101 (T): CA 60.857 60.857 62.174 -1.317 RESID 101 (T): CB 70.589 70.589 72.606 -2.017 RESID 101 (T): H 7.819 7.819 7.379 0.440 RESID 102 (F): N 126.633 126.633 123.354 3.279 RESID 102 (F): HA 4.891 4.891 5.135 -0.244 RESID 102 (F): C 173.286 173.286 172.939 0.347 RESID 102 (F): CA 57.173 57.173 56.864 0.310 RESID 102 (F): CB 40.719 40.719 42.942 -2.223 RESID 102 (F): H 8.581 8.581 9.113 -0.532 RESID 103 (E): N 125.528 125.528 128.057 -2.529 RESID 103 (E): HA 5.237 5.237 5.358 -0.121 RESID 103 (E): C 173.851 173.851 173.993 -0.142 RESID 103 (E): CA 54.060 54.060 54.072 -0.012 RESID 103 (E): CB 34.318 34.318 34.590 -0.272 RESID 103 (E): H 7.986 7.986 8.648 -0.662 RESID 104 (V): N 124.582 124.582 124.833 -0.251 RESID 104 (V): HA 4.644 4.644 4.479 0.165 RESID 104 (V): C 173.763 173.763 174.018 -0.255 RESID 104 (V): CA 59.963 59.963 61.095 -1.132 RESID 104 (V): CB 34.370 34.370 34.124 0.246 RESID 104 (V): H 9.245 9.245 8.831 0.414 RESID 105 (E): N 127.755 127.755 128.654 -0.899 RESID 105 (E): HA 5.252 5.252 4.611 0.641 RESID 105 (E): C 174.572 174.572 174.999 -0.427 RESID 105 (E): CA 54.359 54.359 55.029 -0.670 RESID 105 (E): CB 32.818 32.818 31.474 1.344 RESID 105 (E): H 9.040 9.040 8.283 0.757 RESID 106 (V): N 127.452 127.452 128.102 -0.650 RESID 106 (V): HA 4.768 4.768 4.322 0.446 RESID 106 (V): C 174.692 174.692 174.911 -0.219 RESID 106 (V): CA 60.423 60.423 61.119 -0.696 RESID 106 (V): CB 34.142 34.142 31.309 2.833 RESID 106 (V): H 9.315 9.315 9.130 0.185 RESID 107 (I): N 127.006 127.006 129.157 -2.151 RESID 107 (I): HA 4.617 4.617 4.428 0.189 RESID 107 (I): C 176.187 176.187 174.996 1.191 RESID 107 (I): CA 60.406 60.406 60.293 0.113 RESID 107 (I): CB 38.521 38.521 37.388 1.133 RESID 107 (I): H 8.814 8.814 8.220 0.594 RESID 108 (L): N 128.313 128.313 129.164 -0.851 RESID 108 (L): HA 4.757 4.757 4.562 0.195 RESID 108 (L): C 176.058 176.058 175.921 0.137 RESID 108 (L): CA 54.124 54.124 54.090 0.034 RESID 108 (L): CB 43.074 43.074 41.236 1.838 RESID 108 (L): H 8.652 8.652 8.036 0.616 RESID 109 (E): HA 4.532 4.532 4.511 0.021 RESID 109 (E): C 175.408 175.408 175.481 -0.073 RESID 109 (E): CA 55.361 55.361 55.668 -0.307 RESID 109 (E): CB 30.647 30.647 29.906 0.741 RESID 110 (L): N 125.467 125.467 124.727 0.740 RESID 110 (L): HA 4.401 4.401 4.505 -0.104 RESID 110 (L): C 176.854 176.854 176.340 0.514 RESID 110 (L): CA 54.969 54.969 54.329 0.640 RESID 110 (L): CB 42.515 42.515 43.559 -1.044 RESID 110 (L): H 8.402 8.402 8.176 0.226 RESID 111 (E): N 121.575 121.575 122.797 -1.222 RESID 111 (E): HA 4.261 4.261 4.447 -0.186 RESID 111 (E): CA 56.521 56.521 55.703 0.818 RESID 111 (E): CB 30.291 30.291 31.710 -1.419 RESID 111 (E): H 8.607 8.607 8.353 0.254 N HA C CA CB H RESID 4 (K): ----- -0.103 0.289 1.332 -1.316 ----- RESID 5 (E): 5.076 0.341 1.004 -2.144 0.647 -0.034 RESID 6 (L): 1.210 -0.121 -0.456 0.270 0.410 0.438 RESID 7 (R): -3.503 -0.044 0.126 -0.963 0.688 -0.173 RESID 8 (V): -3.666 -0.301 -1.349 -1.740 1.183 0.159 RESID 9 (E): -1.157 -0.061 0.315 0.485 -0.369 -0.557 RESID 10 (I): 1.370 0.566 0.133 -0.778 1.583 0.533 RESID 11 (K): -3.214 0.052 0.639 0.344 -1.171 0.396 RESID 12 (I): -4.164 0.880 0.957 0.446 0.877 0.285 RESID 13 (D): 1.488 0.210 0.619 -1.335 2.678 0.706 RESID 14 (C): -0.965 0.650 -1.315 -1.821 -0.627 0.478 RESID 15 (G): 2.165 ----- -0.124 0.426 ----- 0.604 RESID 16 (N): ----- -0.080 0.590 0.321 0.807 ----- RESID 17 (D): -2.489 -0.194 -0.811 0.141 1.298 0.710 RESID 18 (D): -1.634 0.193 -1.341 -2.542 0.078 0.299 RESID 19 (K): -0.936 0.181 0.532 0.239 1.028 -0.168 RESID 20 (E): -1.523 0.303 -0.337 -0.040 0.914 0.307 RESID 21 (T): -4.454 0.160 -0.123 -0.472 1.581 0.149 RESID 22 (T): -2.917 0.250 -0.195 0.167 -0.552 -0.011 RESID 23 (Y): -2.352 0.014 -1.536 0.212 2.285 0.405 RESID 24 (D): -2.259 -0.527 -2.070 0.461 0.738 -0.241 RESID 25 (L): 3.565 -0.348 -1.406 -2.426 -0.798 0.909 RESID 26 (Y): 8.952 -0.031 1.486 -2.032 2.114 0.884 RESID 27 (F): -5.051 0.290 1.895 2.586 -3.268 -0.101 RESID 28 (S): 0.214 0.260 2.105 1.822 -1.454 1.213 RESID 29 (K): 3.594 0.221 -0.086 0.751 -4.056 0.731 RESID 30 (A): ----- -0.240 ----- 0.586 0.506 ----- RESID 31 (E): -0.424 0.074 0.180 0.297 -0.007 0.234 RESID 32 (E): 2.378 0.016 0.917 0.781 0.705 0.033 RESID 33 (A): -0.883 0.335 0.122 0.586 0.052 0.757 RESID 34 (K): 1.284 0.091 0.280 -0.355 0.143 -0.239 RESID 35 (E): 0.697 0.024 0.314 0.165 -0.394 0.530 RESID 36 (L): 0.454 0.058 -1.507 0.160 0.826 0.082 RESID 37 (L): -0.970 -0.330 -0.299 0.740 0.252 -0.770 RESID 38 (K): -2.002 -0.174 -0.730 0.089 0.351 -0.584 RESID 39 (K): -0.696 0.094 0.638 -0.362 0.207 -0.045 RESID 40 (V): -0.017 -0.221 0.856 0.909 0.406 0.978 RESID 41 (A): -2.048 0.005 0.104 -0.771 0.385 0.161 RESID 42 (E): 0.025 -0.082 0.583 1.125 0.673 0.139 RESID 43 (K): -0.894 0.249 0.628 -0.543 -0.140 0.464 RESID 44 (A): 1.508 0.105 -0.220 0.276 -0.685 0.451 RESID 45 (A): -1.514 0.051 0.075 0.606 -0.045 0.895 RESID 46 (D): -1.118 0.022 -0.211 -0.014 1.015 -0.040 RESID 47 (K): -0.380 0.001 -0.240 0.382 0.319 0.250 RESID 48 (I): 1.772 0.046 1.055 -0.093 0.649 0.900 RESID 49 (K): -0.690 -0.126 1.042 0.808 0.003 0.618 RESID 50 (K): 1.237 0.025 0.855 0.045 -0.192 0.183 RESID 51 (Q): -1.183 -0.032 2.603 0.248 -2.296 0.191 RESID 52 (G): 3.276 ----- 3.053 1.145 ----- 0.285 RESID 53 (C): -2.522 -0.400 -0.957 1.342 -0.101 -0.858 RESID 54 (K): -1.404 -0.006 -2.121 -1.826 0.594 0.349 RESID 55 (R): -0.357 0.455 0.374 0.379 -0.013 -0.138 RESID 56 (V): -2.560 0.195 -0.836 -0.935 0.400 -0.074 RESID 57 (K): -2.171 0.661 -0.637 -0.404 1.205 -0.022 RESID 58 (I): -0.931 0.598 0.269 -0.167 2.233 0.309 RESID 59 (R): -4.913 1.316 1.308 -0.907 2.469 0.416 RESID 60 (F): -13.955 -0.244 -0.329 0.554 -1.282 -0.378 RESID 61 (E): -4.490 0.366 1.644 -0.841 0.254 1.961 RESID 62 (K): 0.651 -0.179 0.035 2.789 -1.524 0.001 RESID 63 (K): 2.350 0.235 0.777 0.175 0.134 -0.177 RESID 64 (G): ----- ----- -0.628 0.076 ----- ----- RESID 65 (L): 0.603 -0.050 1.096 -0.334 1.758 0.324 RESID 66 (D): 3.812 0.144 -1.489 -1.545 -1.485 -0.162 RESID 67 (D): -5.280 -0.088 0.458 1.540 -0.042 -0.262 RESID 68 (D): -0.385 -0.090 -0.047 -0.019 0.692 0.197 RESID 69 (A): 0.825 -0.652 -0.221 -0.057 0.442 0.098 RESID 70 (R): -3.547 -0.316 0.259 0.711 0.395 0.218 RESID 71 (K): -0.477 -0.179 0.748 0.455 0.221 -0.314 RESID 72 (K): 0.327 -0.355 0.229 1.018 0.331 -0.416 RESID 73 (A): 2.071 0.098 -1.186 0.568 -0.218 0.605 RESID 74 (K): 0.700 0.803 -0.502 1.662 1.245 0.029 RESID 75 (K): -3.549 -0.074 0.359 0.592 -0.070 0.149 RESID 76 (W): -0.755 -0.111 -0.057 0.741 0.875 -0.143 RESID 77 (A): -0.525 0.656 -0.613 0.909 0.296 0.824 RESID 78 (L): -2.120 0.186 0.733 0.316 -0.043 0.624 RESID 79 (E): 1.773 0.136 0.730 -0.041 -0.399 0.509 RESID 80 (V): 2.856 -0.106 -0.297 -0.109 -0.233 0.632 RESID 81 (A): 0.008 -0.060 -0.924 0.049 0.210 0.044 RESID 82 (N): -0.067 -0.093 -0.001 0.584 0.306 -0.330 RESID 83 (K): -0.684 0.053 0.287 0.590 0.317 0.747 RESID 84 (I): 1.441 -0.258 -1.311 1.893 0.562 0.606 RESID 85 (A): ----- -0.132 0.218 0.742 0.233 -0.079 RESID 86 (N): 1.063 0.041 1.837 0.899 0.202 0.479 RESID 87 (E): 2.876 -0.009 1.295 0.994 -0.342 0.483 RESID 88 (L): 4.152 -0.502 -0.455 0.009 0.321 0.018 RESID 89 (G): -0.174 ----- -0.100 0.872 ----- -0.338 RESID 90 (A): -1.843 0.761 0.555 -1.964 3.632 0.224 RESID 91 (K): -1.777 0.058 -1.227 -0.271 -1.215 -0.042 RESID 92 (Q): 3.439 0.744 1.810 -1.313 -0.184 0.680 RESID 93 (S): 0.421 -0.479 -0.866 1.127 0.379 0.011 RESID 94 (T): ----- 0.184 ----- 0.495 1.403 ----- RESID 95 (T): -2.071 0.653 ----- -1.363 0.729 0.554 RESID 96 (T): ----- -0.172 ----- -0.209 0.263 ----- RESID 97 (T): 0.272 0.683 ----- 0.485 0.605 0.608 RESID 98 (D): ----- 0.381 -0.633 -1.087 -1.293 ----- RESID 99 (G): 4.284 ----- -1.112 -1.658 ----- -0.835 RESID 100 (D): ----- -0.256 1.271 2.386 -0.240 ----- RESID 101 (T): -1.145 -0.011 0.519 -1.317 -2.017 0.440 RESID 102 (F): 3.279 -0.244 0.347 0.310 -2.223 -0.532 RESID 103 (E): -2.529 -0.121 -0.142 -0.012 -0.272 -0.662 RESID 104 (V): -0.251 0.165 -0.255 -1.132 0.246 0.414 RESID 105 (E): -0.899 0.641 -0.427 -0.670 1.344 0.757 RESID 106 (V): -0.650 0.446 -0.219 -0.696 2.833 0.185 RESID 107 (I): -2.151 0.189 1.191 0.113 1.133 0.594 RESID 108 (L): -0.851 0.195 0.137 0.034 1.838 0.616 RESID 109 (E): ----- 0.021 -0.073 -0.307 0.741 ----- RESID 110 (L): 0.740 -0.104 0.514 0.640 -1.044 0.226 RESID 111 (E): -1.222 -0.186 ----- 0.818 -1.419 0.254 DATA CS_STAT_INFO N RMS: 2.804 ppm Count: 98 Average Difference: 0.420 +/- 2.786 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 104 Average Difference: -0.073 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.956 ppm Count: 102 Average Difference: -0.108 +/- 0.955 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 109 Average Difference: -0.074 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 104 Average Difference: -0.208 +/- 1.187 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 99 Average Difference: -0.230 +/- 0.463 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.120 4.120 4.261 -0.141 RESID 2 (A): CA 52.161 52.161 52.021 0.140 RESID 2 (A): CB 19.392 19.392 18.497 0.895 RESID 4 (K): HA 4.378 4.378 4.002 0.376 RESID 4 (K): C 176.563 176.563 176.162 0.401 RESID 4 (K): CA 56.384 56.384 57.098 -0.714 RESID 4 (K): CB 33.156 33.156 31.793 1.363 RESID 5 (E): N 122.511 122.511 117.912 4.599 RESID 5 (E): HA 4.377 4.377 4.176 0.201 RESID 5 (E): C 176.099 176.099 175.371 0.728 RESID 5 (E): CA 56.384 56.384 57.074 -0.690 RESID 5 (E): CB 29.803 29.803 29.595 0.208 RESID 5 (E): H 8.601 8.601 8.619 -0.018 RESID 6 (L): N 124.063 124.063 125.080 -1.017 RESID 6 (L): HA 4.399 4.399 4.692 -0.293 RESID 6 (L): C 175.082 175.082 176.400 -1.318 RESID 6 (L): CA 54.725 54.725 54.685 0.040 RESID 6 (L): CB 42.213 42.213 41.905 0.308 RESID 6 (L): H 8.409 8.409 8.655 -0.246 RESID 7 (R): N 122.244 122.244 124.690 -2.446 RESID 7 (R): HA 4.445 4.445 4.357 0.088 RESID 7 (R): C 174.768 174.768 175.209 -0.441 RESID 7 (R): CA 54.690 54.690 55.291 -0.601 RESID 7 (R): CB 32.090 32.090 31.430 0.660 RESID 7 (R): H 8.016 8.016 8.432 -0.416 RESID 8 (V): N 123.767 123.767 118.104 5.663 RESID 8 (V): HA 4.292 4.292 4.817 -0.525 RESID 8 (V): C 173.562 173.562 175.571 -2.009 RESID 8 (V): CA 60.842 60.842 60.496 0.346 RESID 8 (V): CB 34.184 34.184 34.850 -0.666 RESID 8 (V): H 8.659 8.659 8.191 0.468 RESID 9 (E): N 127.779 127.779 127.825 -0.046 RESID 9 (E): HA 4.890 4.890 4.705 0.185 RESID 9 (E): C 175.446 175.446 175.233 0.213 RESID 9 (E): CA 55.483 55.483 55.002 0.481 RESID 9 (E): CB 30.750 30.750 30.778 -0.028 RESID 9 (E): H 8.513 8.513 8.709 -0.196 RESID 10 (I): N 127.770 127.770 125.639 2.131 RESID 10 (I): HA 4.900 4.900 4.312 0.588 RESID 10 (I): C 174.981 174.981 175.251 -0.270 RESID 10 (I): CA 58.424 58.424 59.969 -1.545 RESID 10 (I): CB 38.645 38.645 37.383 1.262 RESID 10 (I): H 9.199 9.199 8.749 0.450 RESID 11 (K): N 125.866 125.866 128.462 -2.596 RESID 11 (K): HA 5.438 5.438 4.778 0.660 RESID 11 (K): C 175.835 175.835 174.747 1.088 RESID 11 (K): CA 54.817 54.817 53.919 0.898 RESID 11 (K): CB 35.060 35.060 34.541 0.519 RESID 11 (K): H 9.257 9.257 8.732 0.525 RESID 12 (I): N 121.799 121.799 124.916 -3.117 RESID 12 (I): HA 5.299 5.299 4.258 1.041 RESID 12 (I): C 175.132 175.132 174.657 0.475 RESID 12 (I): CA 59.134 59.134 59.907 -0.773 RESID 12 (I): CB 39.666 39.666 38.038 1.628 RESID 12 (I): H 9.075 9.075 8.911 0.164 RESID 13 (D): N 129.263 129.263 129.114 0.149 RESID 13 (D): HA 5.209 5.209 4.965 0.244 RESID 13 (D): C 175.898 175.898 175.460 0.438 RESID 13 (D): CA 52.731 52.731 53.905 -1.174 RESID 13 (D): CB 43.750 43.750 41.907 1.843 RESID 13 (D): H 9.415 9.415 8.736 0.679 RESID 14 (C): N 122.767 122.767 119.363 3.404 RESID 14 (C): HA 4.932 4.932 4.917 0.015 RESID 14 (C): C 174.228 174.228 175.182 -0.954 RESID 14 (C): CA 58.269 58.269 56.642 1.627 RESID 14 (C): CB 28.447 28.447 28.095 0.353 RESID 14 (C): H 9.274 9.274 8.702 0.572 RESID 15 (G): N 110.606 110.606 113.555 -2.949 RESID 15 (G): C 173.986 173.986 174.344 -0.358 RESID 15 (G): CA 45.892 45.892 46.216 -0.324 RESID 15 (G): H 8.919 8.919 8.471 0.448 RESID 16 (N): HA 4.796 4.796 4.808 -0.012 RESID 16 (N): C 175.157 175.157 174.180 0.977 RESID 16 (N): CA 53.181 53.181 53.505 -0.324 RESID 16 (N): CB 38.955 38.955 39.803 -0.848 RESID 17 (D): N 118.767 118.767 120.067 -1.300 RESID 17 (D): HA 4.589 4.589 4.474 0.115 RESID 17 (D): C 175.493 175.493 176.597 -1.104 RESID 17 (D): CA 54.533 54.533 56.155 -1.622 RESID 17 (D): CB 40.992 40.992 41.851 -0.859 RESID 17 (D): H 8.409 8.409 8.042 0.367 RESID 18 (D): N 119.912 119.912 119.375 0.537 RESID 18 (D): HA 4.606 4.606 4.740 -0.134 RESID 18 (D): C 175.870 175.870 174.958 0.912 RESID 18 (D): CA 54.242 54.242 53.584 0.658 RESID 18 (D): CB 41.116 41.116 42.269 -1.153 RESID 18 (D): H 8.291 8.291 7.908 0.383 RESID 19 (K): N 120.828 120.828 126.227 -5.399 RESID 19 (K): HA 4.439 4.439 4.228 0.211 RESID 19 (K): C 176.121 176.121 176.063 0.058 RESID 19 (K): CA 55.646 55.646 56.363 -0.717 RESID 19 (K): CB 33.015 33.015 33.520 -0.506 RESID 19 (K): H 8.140 8.140 8.570 -0.430 RESID 20 (E): N 123.292 123.292 123.733 -0.441 RESID 20 (E): HA 4.540 4.540 4.154 0.386 RESID 20 (E): C 176.413 176.413 175.883 0.530 RESID 20 (E): CA 56.518 56.518 57.040 -0.522 RESID 20 (E): CB 30.543 30.543 29.749 0.794 RESID 20 (E): H 8.645 8.645 8.540 0.105 RESID 21 (T): N 119.747 119.747 120.682 -0.935 RESID 21 (T): HA 4.517 4.517 4.334 0.183 RESID 21 (T): C 173.148 173.148 173.531 -0.383 RESID 21 (T): CA 61.989 61.989 60.480 1.509 RESID 21 (T): CB 70.485 70.485 69.195 1.290 RESID 21 (T): H 8.589 8.589 8.216 0.373 RESID 22 (T): N 119.539 119.539 120.136 -0.597 RESID 22 (T): HA 5.342 5.342 4.670 0.672 RESID 22 (T): C 173.148 173.148 173.854 -0.706 RESID 22 (T): CA 60.977 60.977 61.157 -0.180 RESID 22 (T): CB 70.490 70.490 69.573 0.917 RESID 22 (T): H 8.191 8.191 7.989 0.202 RESID 23 (Y): N 123.279 123.279 122.851 0.428 RESID 23 (Y): HA 4.654 4.654 4.534 0.120 RESID 23 (Y): C 173.400 173.400 175.490 -2.090 RESID 23 (Y): CA 56.982 56.982 57.374 -0.392 RESID 23 (Y): CB 42.318 42.318 40.008 2.311 RESID 23 (Y): H 9.268 9.268 8.479 0.789 RESID 24 (D): N 121.837 121.837 125.280 -3.443 RESID 24 (D): HA 4.844 4.844 4.573 0.271 RESID 24 (D): C 173.400 173.400 175.315 -1.915 RESID 24 (D): CA 53.469 53.469 54.597 -1.128 RESID 24 (D): CB 41.941 41.941 40.622 1.319 RESID 24 (D): H 8.484 8.484 8.688 -0.204 RESID 25 (L): N 126.268 126.268 121.340 4.928 RESID 25 (L): HA 4.100 4.100 4.696 -0.596 RESID 25 (L): C 174.677 174.677 174.046 0.631 RESID 25 (L): CA 52.733 52.733 54.141 -1.408 RESID 25 (L): CB 42.626 42.626 44.686 -2.060 RESID 25 (L): H 8.619 8.619 7.412 1.207 RESID 26 (Y): N 123.695 123.695 117.926 5.769 RESID 26 (Y): HA 4.635 4.635 4.829 -0.194 RESID 26 (Y): C 176.833 176.833 175.633 1.200 RESID 26 (Y): CA 56.282 56.282 56.329 -0.047 RESID 26 (Y): CB 38.143 38.143 41.444 -3.301 RESID 26 (Y): H 8.465 8.465 7.900 0.565 RESID 27 (F): N 119.951 119.951 119.418 0.533 RESID 27 (F): HA 4.786 4.786 4.712 0.074 RESID 27 (F): C 176.205 176.205 176.081 0.124 RESID 27 (F): CA 60.136 60.136 57.352 2.784 RESID 27 (F): CB 38.455 38.455 40.516 -2.061 RESID 27 (F): H 7.991 7.991 8.671 -0.680 RESID 28 (S): N 114.987 114.987 115.328 -0.341 RESID 28 (S): HA 4.455 4.455 4.655 -0.200 RESID 28 (S): C 174.517 174.517 174.310 0.207 RESID 28 (S): CA 59.489 59.489 58.486 1.003 RESID 28 (S): CB 62.828 62.828 64.551 -1.723 RESID 28 (S): H 8.508 8.508 8.696 -0.188 RESID 29 (K): N 123.721 123.721 120.443 3.278 RESID 29 (K): HA 4.653 4.653 4.509 0.144 RESID 29 (K): C 175.954 175.954 175.898 0.056 RESID 29 (K): CA 54.695 54.695 56.738 -2.043 RESID 29 (K): CB 31.548 31.548 35.038 -3.490 RESID 29 (K): H 7.723 7.723 8.078 -0.355 RESID 30 (A): HA 4.072 4.072 4.629 -0.557 RESID 30 (A): CA 55.547 55.547 53.191 2.356 RESID 30 (A): CB 18.771 18.771 19.728 -0.957 RESID 31 (E): N 117.703 117.703 119.965 -2.262 RESID 31 (E): HA 4.178 4.178 4.104 0.074 RESID 31 (E): C 179.251 179.251 178.144 1.107 RESID 31 (E): CA 59.596 59.596 59.435 0.161 RESID 31 (E): CB 28.599 28.599 29.371 -0.772 RESID 31 (E): H 9.034 9.034 8.818 0.216 RESID 32 (E): N 121.084 121.084 119.584 1.500 RESID 32 (E): HA 4.185 4.185 4.147 0.038 RESID 32 (E): C 179.251 179.251 178.701 0.550 RESID 32 (E): CA 59.217 59.217 59.279 -0.062 RESID 32 (E): CB 29.331 29.331 28.717 0.614 RESID 32 (E): H 8.046 8.046 8.730 -0.684 RESID 33 (A): N 122.906 122.906 121.816 1.090 RESID 33 (A): HA 4.090 4.090 4.061 0.029 RESID 33 (A): C 180.244 180.244 179.782 0.462 RESID 33 (A): CA 55.519 55.519 54.997 0.522 RESID 33 (A): CB 17.968 17.968 18.360 -0.392 RESID 33 (A): H 8.383 8.383 8.379 0.004 RESID 34 (K): N 119.560 119.560 118.146 1.414 RESID 34 (K): HA 4.190 4.190 4.162 0.028 RESID 34 (K): C 179.198 179.198 178.595 0.603 RESID 34 (K): CA 59.481 59.481 59.559 -0.078 RESID 34 (K): CB 32.452 32.452 32.434 0.018 RESID 34 (K): H 7.885 7.885 8.052 -0.167 RESID 35 (E): N 121.053 121.053 120.635 0.418 RESID 35 (E): HA 4.181 4.181 4.121 0.060 RESID 35 (E): C 179.288 179.288 178.947 0.341 RESID 35 (E): CA 59.391 59.391 59.024 0.367 RESID 35 (E): CB 29.344 29.344 29.284 0.060 RESID 35 (E): H 8.042 8.042 7.522 0.520 RESID 36 (L): N 121.053 121.053 120.583 0.470 RESID 36 (L): HA 4.237 4.237 4.092 0.145 RESID 36 (L): C 177.982 177.982 179.599 -1.617 RESID 36 (L): CA 57.737 57.737 57.476 0.261 RESID 36 (L): CB 41.941 41.941 40.943 0.998 RESID 36 (L): H 8.434 8.434 7.693 0.741 RESID 37 (L): N 120.035 120.035 120.439 -0.404 RESID 37 (L): HA 3.616 3.616 3.524 0.092 RESID 37 (L): C 178.070 178.070 178.319 -0.249 RESID 37 (L): CA 59.549 59.549 58.477 1.072 RESID 37 (L): CB 42.148 42.148 41.546 0.602 RESID 37 (L): H 7.883 7.883 8.463 -0.580 RESID 38 (K): N 116.604 116.604 118.746 -2.142 RESID 38 (K): HA 3.796 3.796 3.843 -0.047 RESID 38 (K): C 178.246 178.246 178.736 -0.490 RESID 38 (K): CA 59.515 59.515 59.502 0.013 RESID 38 (K): CB 32.595 32.595 32.218 0.377 RESID 38 (K): H 7.102 7.102 7.592 -0.490 RESID 39 (K): N 118.823 118.823 118.240 0.583 RESID 39 (K): HA 4.155 4.155 4.028 0.127 RESID 39 (K): C 179.464 179.464 179.224 0.240 RESID 39 (K): CA 59.126 59.126 58.331 0.795 RESID 39 (K): CB 32.694 32.694 31.801 0.893 RESID 39 (K): H 7.752 7.752 7.631 0.121 RESID 40 (V): N 119.336 119.336 119.903 -0.567 RESID 40 (V): HA 3.353 3.353 3.470 -0.117 RESID 40 (V): C 178.612 178.612 177.514 1.098 RESID 40 (V): CA 66.336 66.336 66.154 0.182 RESID 40 (V): CB 31.152 31.152 31.163 -0.011 RESID 40 (V): H 8.925 8.925 7.943 0.982 RESID 41 (A): N 120.709 120.709 121.809 -1.100 RESID 41 (A): HA 3.895 3.895 3.924 -0.029 RESID 41 (A): C 179.163 179.163 179.794 -0.631 RESID 41 (A): CA 55.025 55.025 55.188 -0.163 RESID 41 (A): CB 18.695 18.695 18.116 0.579 RESID 41 (A): H 8.001 8.001 7.687 0.314 RESID 42 (E): N 117.330 117.330 118.555 -1.225 RESID 42 (E): HA 3.936 3.936 4.048 -0.112 RESID 42 (E): C 179.452 179.452 179.433 0.019 RESID 42 (E): CA 59.611 59.611 58.990 0.621 RESID 42 (E): CB 29.739 29.739 29.134 0.605 RESID 42 (E): H 8.197 8.197 8.259 -0.062 RESID 43 (K): N 119.586 119.586 118.896 0.690 RESID 43 (K): HA 4.198 4.198 4.145 0.053 RESID 43 (K): C 179.595 179.595 178.970 0.625 RESID 43 (K): CA 58.769 58.769 57.953 0.816 RESID 43 (K): CB 32.071 32.071 31.862 0.209 RESID 43 (K): H 8.119 8.119 7.542 0.577 RESID 44 (A): N 121.948 121.948 121.639 0.309 RESID 44 (A): HA 4.266 4.266 4.074 0.192 RESID 44 (A): C 178.937 178.937 179.030 -0.093 RESID 44 (A): CA 54.990 54.990 55.051 -0.061 RESID 44 (A): CB 17.801 17.801 18.237 -0.436 RESID 44 (A): H 8.396 8.396 8.190 0.206 RESID 45 (A): N 118.814 118.814 120.181 -1.367 RESID 45 (A): HA 3.957 3.957 3.924 0.033 RESID 45 (A): C 178.887 178.887 178.871 0.016 RESID 45 (A): CA 55.568 55.568 54.859 0.709 RESID 45 (A): CB 18.027 18.027 18.211 -0.184 RESID 45 (A): H 8.519 8.519 7.756 0.763 RESID 46 (D): N 116.930 116.930 118.725 -1.795 RESID 46 (D): HA 4.399 4.399 4.398 0.001 RESID 46 (D): C 178.020 178.020 178.364 -0.344 RESID 46 (D): CA 57.640 57.640 57.316 0.324 RESID 46 (D): CB 41.836 41.836 40.935 0.901 RESID 46 (D): H 7.852 7.852 7.749 0.103 RESID 47 (K): N 119.467 119.467 118.986 0.481 RESID 47 (K): HA 4.093 4.093 4.138 -0.045 RESID 47 (K): C 178.924 178.924 179.246 -0.322 RESID 47 (K): CA 59.672 59.672 58.651 1.021 RESID 47 (K): CB 32.511 32.511 32.091 0.420 RESID 47 (K): H 7.692 7.692 7.774 -0.082 RESID 48 (I): N 119.929 119.929 118.240 1.689 RESID 48 (I): HA 3.740 3.740 4.031 -0.291 RESID 48 (I): C 179.025 179.025 178.159 0.866 RESID 48 (I): CA 64.978 64.978 64.502 0.476 RESID 48 (I): CB 38.292 38.292 38.015 0.277 RESID 48 (I): H 8.585 8.585 7.536 1.049 RESID 49 (K): N 119.534 119.534 119.364 0.170 RESID 49 (K): HA 4.017 4.017 4.105 -0.088 RESID 49 (K): C 179.025 179.025 177.724 1.301 RESID 49 (K): CA 59.647 59.647 58.613 1.034 RESID 49 (K): CB 32.601 32.601 32.362 0.239 RESID 49 (K): H 8.353 8.353 7.521 0.832 RESID 50 (K): N 117.423 117.423 117.904 -0.481 RESID 50 (K): HA 4.216 4.216 4.229 -0.013 RESID 50 (K): C 178.510 178.510 176.479 2.031 RESID 50 (K): CA 58.497 58.497 58.097 0.400 RESID 50 (K): CB 33.322 33.322 33.322 -0.000 RESID 50 (K): H 7.996 7.996 7.544 0.452 RESID 51 (Q): N 115.137 115.137 116.954 -1.817 RESID 51 (Q): HA 4.481 4.481 4.504 -0.023 RESID 51 (Q): C 177.292 177.292 174.847 2.445 RESID 51 (Q): CA 56.007 56.007 54.811 1.196 RESID 51 (Q): CB 29.940 29.940 31.029 -1.089 RESID 51 (Q): H 8.384 8.384 8.295 0.089 RESID 52 (G): N 109.119 109.119 113.637 -4.518 RESID 52 (G): C 174.391 174.391 174.452 -0.061 RESID 52 (G): CA 46.560 46.560 45.488 1.072 RESID 52 (G): H 8.218 8.218 8.775 -0.557 RESID 53 (C): N 116.935 116.935 124.745 -7.810 RESID 53 (C): HA 4.485 4.485 4.469 0.016 RESID 53 (C): C 173.989 173.989 175.351 -1.362 RESID 53 (C): CA 58.148 58.148 56.462 1.686 RESID 53 (C): CB 28.714 28.714 26.584 2.130 RESID 53 (C): H 7.623 7.623 7.908 -0.285 RESID 54 (K): N 120.659 120.659 122.061 -1.402 RESID 54 (K): HA 4.500 4.500 4.191 0.309 RESID 54 (K): C 174.793 174.793 176.242 -1.449 RESID 54 (K): CA 56.326 56.326 57.490 -1.164 RESID 54 (K): CB 33.710 33.710 32.686 1.024 RESID 54 (K): H 8.765 8.765 7.861 0.904 RESID 55 (R): N 117.927 117.927 120.435 -2.508 RESID 55 (R): HA 5.443 5.443 4.942 0.501 RESID 55 (R): C 174.517 174.517 173.713 0.804 RESID 55 (R): CA 54.589 54.589 55.355 -0.766 RESID 55 (R): CB 33.616 33.616 32.771 0.845 RESID 55 (R): H 7.603 7.603 7.346 0.258 RESID 56 (V): N 122.079 122.079 125.744 -3.665 RESID 56 (V): HA 4.825 4.825 4.387 0.438 RESID 56 (V): C 173.311 173.311 174.747 -1.436 RESID 56 (V): CA 60.285 60.285 60.376 -0.091 RESID 56 (V): CB 34.930 34.930 34.291 0.639 RESID 56 (V): H 8.853 8.853 8.903 -0.050 RESID 57 (K): N 125.849 125.849 125.286 0.563 RESID 57 (K): HA 5.604 5.604 5.234 0.370 RESID 57 (K): C 174.881 174.881 174.937 -0.056 RESID 57 (K): CA 54.738 54.738 55.427 -0.689 RESID 57 (K): CB 35.935 35.935 36.497 -0.562 RESID 57 (K): H 8.819 8.819 8.140 0.679 RESID 58 (I): N 125.213 125.213 123.472 1.741 RESID 58 (I): HA 5.167 5.167 5.001 0.166 RESID 58 (I): C 174.981 174.981 173.799 1.182 RESID 58 (I): CA 60.596 60.596 60.409 0.187 RESID 58 (I): CB 40.859 40.859 42.057 -1.198 RESID 58 (I): H 9.204 9.204 8.873 0.331 RESID 59 (R): N 124.047 124.047 124.831 -0.784 RESID 59 (R): HA 6.101 6.101 5.745 0.356 RESID 59 (R): C 175.144 175.144 174.005 1.139 RESID 59 (R): CA 54.091 54.091 53.851 0.240 RESID 59 (R): CB 36.035 36.035 34.765 1.270 RESID 59 (R): H 9.467 9.467 9.253 0.214 RESID 60 (F): N 113.223 113.223 121.217 -7.994 RESID 60 (F): HA 5.204 5.204 4.940 0.264 RESID 60 (F): C 173.110 173.110 173.222 -0.112 RESID 60 (F): CA 56.931 56.931 56.919 0.012 RESID 60 (F): CB 42.380 42.380 43.443 -1.063 RESID 60 (F): H 8.451 8.451 8.760 -0.309 RESID 61 (E): N 121.333 121.333 125.079 -3.746 RESID 61 (E): HA 4.644 4.644 4.230 0.414 RESID 61 (E): C 177.147 177.147 176.183 0.964 RESID 61 (E): CA 55.965 55.965 56.471 -0.506 RESID 61 (E): CB 30.698 30.698 29.417 1.281 RESID 61 (E): H 9.572 9.572 8.137 1.435 RESID 62 (K): N 121.311 121.311 127.454 -6.143 RESID 62 (K): HA 4.343 4.343 4.423 -0.080 RESID 62 (K): C 177.398 177.398 174.626 2.772 RESID 62 (K): CA 58.185 58.185 54.611 3.575 RESID 62 (K): CB 32.937 32.937 32.216 0.721 RESID 62 (K): H 8.160 8.160 8.106 0.054 RESID 63 (K): N 120.742 120.742 119.932 0.810 RESID 63 (K): HA 4.118 4.118 4.247 -0.129 RESID 63 (K): C 177.015 177.015 175.800 1.215 RESID 63 (K): CA 58.693 58.693 56.616 2.077 RESID 63 (K): CB 31.677 31.677 33.700 -2.023 RESID 63 (K): H 8.028 8.028 7.509 0.519 RESID 64 (G): C 174.039 174.039 174.412 -0.373 RESID 64 (G): CA 44.863 44.863 45.791 -0.928 RESID 65 (L): N 119.849 119.849 118.856 0.993 RESID 65 (L): HA 4.624 4.624 4.305 0.319 RESID 65 (L): C 177.493 177.493 176.550 0.943 RESID 65 (L): CA 54.128 54.128 55.641 -1.513 RESID 65 (L): CB 43.686 43.686 42.292 1.394 RESID 65 (L): H 7.836 7.836 7.671 0.165 RESID 66 (D): N 123.296 123.296 113.948 9.348 RESID 66 (D): HA 4.672 4.672 4.594 0.078 RESID 66 (D): C 175.471 175.471 174.991 0.480 RESID 66 (D): CA 52.820 52.820 54.019 -1.199 RESID 66 (D): CB 41.017 41.017 41.862 -0.845 RESID 66 (D): H 8.226 8.226 7.739 0.487 RESID 67 (D): N 118.859 118.859 120.622 -1.763 RESID 67 (D): HA 4.243 4.243 4.294 -0.051 RESID 67 (D): C 178.121 178.121 177.385 0.736 RESID 67 (D): CA 58.473 58.473 56.990 1.483 RESID 67 (D): CB 41.067 41.067 40.905 0.162 RESID 67 (D): H 8.529 8.529 8.642 -0.113 RESID 68 (D): N 119.187 119.187 120.684 -1.497 RESID 68 (D): HA 4.340 4.340 4.435 -0.095 RESID 68 (D): C 177.807 177.807 177.751 0.056 RESID 68 (D): CA 57.481 57.481 56.738 0.743 RESID 68 (D): CB 41.459 41.459 41.216 0.243 RESID 68 (D): H 8.244 8.244 8.024 0.220 RESID 69 (A): N 122.537 122.537 122.119 0.418 RESID 69 (A): HA 3.628 3.628 3.917 -0.289 RESID 69 (A): C 179.452 179.452 179.149 0.303 RESID 69 (A): CA 55.016 55.016 54.712 0.304 RESID 69 (A): CB 19.163 19.163 18.417 0.746 RESID 69 (A): H 8.191 8.191 7.672 0.519 RESID 70 (R): N 115.799 115.799 118.465 -2.666 RESID 70 (R): HA 3.723 3.723 3.944 -0.221 RESID 70 (R): C 178.183 178.183 178.021 0.162 RESID 70 (R): CA 60.348 60.348 59.473 0.875 RESID 70 (R): CB 30.612 30.612 29.727 0.885 RESID 70 (R): H 8.419 8.419 8.091 0.328 RESID 71 (K): N 118.170 118.170 118.687 -0.517 RESID 71 (K): HA 3.837 3.837 3.996 -0.159 RESID 71 (K): C 179.891 179.891 178.747 1.144 RESID 71 (K): CA 59.650 59.650 59.441 0.209 RESID 71 (K): CB 32.419 32.419 31.998 0.421 RESID 71 (K): H 7.781 7.781 7.704 0.077 RESID 72 (K): N 119.730 119.730 119.230 0.500 RESID 72 (K): HA 3.736 3.736 4.028 -0.292 RESID 72 (K): C 178.874 178.874 178.890 -0.016 RESID 72 (K): CA 59.573 59.573 58.743 0.830 RESID 72 (K): CB 32.393 32.393 31.925 0.468 RESID 72 (K): H 7.835 7.835 7.858 -0.023 RESID 73 (A): N 123.068 123.068 121.017 2.051 RESID 73 (A): HA 3.755 3.755 3.652 0.103 RESID 73 (A): C 178.246 178.246 179.216 -0.970 RESID 73 (A): CA 55.350 55.350 54.547 0.803 RESID 73 (A): CB 17.646 17.646 17.790 -0.144 RESID 73 (A): H 8.343 8.343 7.932 0.411 RESID 74 (K): N 117.936 117.936 119.472 -1.536 RESID 74 (K): HA 3.644 3.644 2.805 0.839 RESID 74 (K): C 177.694 177.694 178.097 -0.403 RESID 74 (K): CA 60.321 60.321 59.339 0.982 RESID 74 (K): CB 32.675 32.675 31.941 0.734 RESID 74 (K): H 7.934 7.934 7.776 0.158 RESID 75 (K): N 116.863 116.863 119.370 -2.507 RESID 75 (K): HA 3.979 3.979 4.051 -0.072 RESID 75 (K): C 178.884 178.884 178.343 0.541 RESID 75 (K): CA 59.409 59.409 59.388 0.021 RESID 75 (K): CB 32.497 32.497 32.255 0.242 RESID 75 (K): H 7.371 7.371 7.796 -0.425 RESID 76 (W): N 121.108 121.108 121.251 -0.143 RESID 76 (W): HA 4.197 4.197 4.167 0.030 RESID 76 (W): C 177.618 177.618 177.651 -0.033 RESID 76 (W): CA 61.726 61.726 61.660 0.066 RESID 76 (W): CB 29.993 29.993 29.420 0.573 RESID 76 (W): H 8.156 8.156 8.111 0.045 RESID 77 (A): N 120.099 120.099 120.806 -0.707 RESID 77 (A): HA 4.099 4.099 4.045 0.054 RESID 77 (A): C 179.125 179.125 180.008 -0.883 RESID 77 (A): CA 55.648 55.648 55.018 0.630 RESID 77 (A): CB 18.319 18.319 18.329 -0.010 RESID 77 (A): H 8.883 8.883 7.920 0.963 RESID 78 (L): N 116.584 116.584 119.378 -2.794 RESID 78 (L): HA 4.131 4.131 3.956 0.175 RESID 78 (L): C 179.828 179.828 179.217 0.611 RESID 78 (L): CA 57.843 57.843 58.024 -0.181 RESID 78 (L): CB 41.698 41.698 41.679 0.019 RESID 78 (L): H 8.238 8.238 7.964 0.274 RESID 79 (E): N 121.435 121.435 119.335 2.100 RESID 79 (E): HA 4.103 4.103 3.984 0.119 RESID 79 (E): C 180.004 180.004 179.413 0.591 RESID 79 (E): CA 59.370 59.370 59.494 -0.124 RESID 79 (E): CB 29.122 29.122 29.283 -0.161 RESID 79 (E): H 8.296 8.296 8.193 0.103 RESID 80 (V): N 122.863 122.863 119.876 2.987 RESID 80 (V): HA 3.355 3.355 3.455 -0.100 RESID 80 (V): C 177.044 177.044 177.811 -0.767 RESID 80 (V): CA 66.469 66.469 66.648 -0.179 RESID 80 (V): CB 30.698 30.698 30.887 -0.189 RESID 80 (V): H 8.603 8.603 8.019 0.584 RESID 81 (A): N 122.490 122.490 121.557 0.933 RESID 81 (A): HA 3.733 3.733 3.907 -0.174 RESID 81 (A): C 178.529 178.529 179.924 -1.395 RESID 81 (A): CA 55.645 55.645 55.368 0.277 RESID 81 (A): CB 18.415 18.415 18.100 0.315 RESID 81 (A): H 7.684 7.684 7.883 -0.199 RESID 82 (N): N 114.569 114.569 115.233 -0.664 RESID 82 (N): HA 4.378 4.378 4.461 -0.083 RESID 82 (N): C 177.505 177.505 177.619 -0.114 RESID 82 (N): CA 56.203 56.203 56.091 0.112 RESID 82 (N): CB 38.834 38.834 38.528 0.306 RESID 82 (N): H 7.752 7.752 8.152 -0.400 RESID 83 (K): N 121.384 121.384 121.100 0.284 RESID 83 (K): HA 4.094 4.094 4.073 0.021 RESID 83 (K): C 179.037 179.037 178.685 0.352 RESID 83 (K): CA 59.075 59.075 58.752 0.323 RESID 83 (K): CB 32.148 32.148 32.001 0.147 RESID 83 (K): H 8.343 8.343 7.872 0.471 RESID 84 (I): N 120.298 120.298 118.267 2.031 RESID 84 (I): HA 3.485 3.485 3.709 -0.224 RESID 84 (I): C 177.063 177.063 178.250 -1.187 RESID 84 (I): CA 66.188 66.188 65.237 0.951 RESID 84 (I): CB 38.388 38.388 37.669 0.719 RESID 84 (I): H 8.496 8.496 8.029 0.467 RESID 85 (A): HA 3.816 3.816 4.037 -0.221 RESID 85 (A): C 179.891 179.891 179.111 0.780 RESID 85 (A): CA 55.791 55.791 55.019 0.772 RESID 85 (A): CB 18.048 18.048 18.248 -0.200 RESID 85 (A): H 7.768 7.768 7.861 -0.093 RESID 86 (N): N 116.155 116.155 115.496 0.659 RESID 86 (N): HA 4.535 4.535 4.490 0.045 RESID 86 (N): C 178.423 178.423 177.090 1.333 RESID 86 (N): CA 56.106 56.106 55.217 0.889 RESID 86 (N): CB 38.784 38.784 38.943 -0.159 RESID 86 (N): H 8.355 8.355 7.966 0.389 RESID 87 (E): N 120.806 120.806 118.296 2.510 RESID 87 (E): HA 4.176 4.176 4.103 0.073 RESID 87 (E): C 178.381 178.381 177.831 0.550 RESID 87 (E): CA 58.909 58.909 58.235 0.674 RESID 87 (E): CB 29.652 29.652 29.410 0.242 RESID 87 (E): H 8.431 8.431 8.071 0.360 RESID 88 (L): N 115.825 115.825 116.318 -0.493 RESID 88 (L): HA 4.356 4.356 4.525 -0.169 RESID 88 (L): C 177.442 177.442 177.861 -0.419 RESID 88 (L): CA 54.577 54.577 55.326 -0.749 RESID 88 (L): CB 43.500 43.500 43.084 0.416 RESID 88 (L): H 7.547 7.547 7.456 0.091 RESID 89 (G): N 109.579 109.579 106.490 3.089 RESID 89 (G): C 174.321 174.321 174.091 0.230 RESID 89 (G): CA 46.508 46.508 45.258 1.250 RESID 89 (G): H 7.934 7.934 7.887 0.047 RESID 90 (A): N 120.990 120.990 122.517 -1.527 RESID 90 (A): HA 4.649 4.649 4.389 0.260 RESID 90 (A): C 177.053 177.053 175.986 1.067 RESID 90 (A): CA 51.074 51.074 53.472 -2.398 RESID 90 (A): CB 21.819 21.819 20.529 1.290 RESID 90 (A): H 8.017 8.017 7.838 0.179 RESID 91 (K): N 120.615 120.615 116.510 4.105 RESID 91 (K): HA 4.416 4.416 4.423 -0.007 RESID 91 (K): C 175.765 175.765 174.358 1.407 RESID 91 (K): CA 56.179 56.179 55.406 0.773 RESID 91 (K): CB 32.742 32.742 32.926 -0.184 RESID 91 (K): H 8.366 8.366 7.878 0.488 RESID 92 (Q): N 119.273 119.273 120.169 -0.896 RESID 92 (Q): HA 5.161 5.161 4.499 0.662 RESID 92 (Q): C 175.136 175.136 175.899 -0.763 RESID 92 (Q): CA 54.110 54.110 55.803 -1.692 RESID 92 (Q): CB 30.681 30.681 30.098 0.583 RESID 92 (Q): H 8.495 8.495 8.481 0.014 RESID 93 (S): N 117.003 117.003 116.157 0.846 RESID 93 (S): HA 4.781 4.781 4.613 0.168 RESID 93 (S): C 173.735 173.735 174.510 -0.775 RESID 93 (S): CA 57.819 57.819 57.402 0.417 RESID 93 (S): CB 64.648 64.648 65.078 -0.430 RESID 93 (S): H 8.441 8.441 8.247 0.194 RESID 94 (T): HA 4.781 4.781 4.503 0.278 RESID 94 (T): CA 61.111 61.111 62.299 -1.188 RESID 94 (T): CB 71.032 71.032 69.526 1.506 RESID 95 (T): N 119.923 119.923 119.593 0.330 RESID 95 (T): HA 5.098 5.098 4.618 0.480 RESID 95 (T): CA 60.438 60.438 60.369 0.069 RESID 95 (T): CB 70.780 70.780 69.641 1.139 RESID 95 (T): H 8.762 8.762 8.587 0.175 RESID 96 (T): HA 4.367 4.367 4.264 0.103 RESID 96 (T): CA 61.740 61.740 62.692 -0.952 RESID 96 (T): CB 70.992 70.992 69.137 1.855 RESID 97 (T): N 120.315 120.315 118.864 1.451 RESID 97 (T): HA 5.363 5.363 3.833 1.530 RESID 97 (T): CA 61.379 61.379 60.728 0.651 RESID 97 (T): CB 71.216 71.216 70.313 0.903 RESID 97 (T): H 8.999 8.999 8.276 0.723 RESID 98 (D): HA 5.192 5.192 4.423 0.769 RESID 98 (D): C 175.672 175.672 176.058 -0.386 RESID 98 (D): CA 52.593 52.593 56.221 -3.627 RESID 98 (D): CB 41.735 41.735 41.026 0.709 RESID 99 (G): N 111.919 111.919 107.464 4.455 RESID 99 (G): C 174.049 174.049 174.652 -0.603 RESID 99 (G): CA 45.026 45.026 45.342 -0.316 RESID 99 (G): H 7.817 7.817 8.306 -0.489 RESID 100 (D): HA 4.554 4.554 4.427 0.127 RESID 100 (D): C 177.518 177.518 176.062 1.456 RESID 100 (D): CA 57.488 57.488 56.046 1.442 RESID 100 (D): CB 41.637 41.637 41.203 0.434 RESID 101 (T): N 112.835 112.835 108.853 3.982 RESID 101 (T): HA 4.613 4.613 4.873 -0.260 RESID 101 (T): C 173.003 173.003 173.325 -0.322 RESID 101 (T): CA 60.857 60.857 60.096 0.761 RESID 101 (T): CB 70.589 70.589 71.545 -0.956 RESID 101 (T): H 7.819 7.819 7.260 0.559 RESID 102 (F): N 126.633 126.633 126.781 -0.148 RESID 102 (F): HA 4.891 4.891 4.635 0.256 RESID 102 (F): C 173.286 173.286 173.682 -0.396 RESID 102 (F): CA 57.173 57.173 58.842 -1.669 RESID 102 (F): CB 40.719 40.719 40.495 0.224 RESID 102 (F): H 8.581 8.581 8.833 -0.252 RESID 103 (E): N 125.528 125.528 129.795 -4.267 RESID 103 (E): HA 5.237 5.237 5.128 0.109 RESID 103 (E): C 173.851 173.851 174.465 -0.614 RESID 103 (E): CA 54.060 54.060 54.758 -0.698 RESID 103 (E): CB 34.318 34.318 33.382 0.936 RESID 103 (E): H 7.986 7.986 8.734 -0.748 RESID 104 (V): N 124.582 124.582 127.408 -2.826 RESID 104 (V): HA 4.644 4.644 4.250 0.394 RESID 104 (V): C 173.763 173.763 174.942 -1.179 RESID 104 (V): CA 59.963 59.963 61.636 -1.673 RESID 104 (V): CB 34.370 34.370 33.056 1.314 RESID 104 (V): H 9.245 9.245 9.111 0.134 RESID 105 (E): N 127.755 127.755 128.308 -0.553 RESID 105 (E): HA 5.252 5.252 4.984 0.268 RESID 105 (E): C 174.572 174.572 175.799 -1.227 RESID 105 (E): CA 54.359 54.359 54.385 -0.025 RESID 105 (E): CB 32.818 32.818 30.490 2.328 RESID 105 (E): H 9.040 9.040 8.690 0.350 RESID 106 (V): N 127.452 127.452 125.549 1.903 RESID 106 (V): HA 4.768 4.768 4.257 0.511 RESID 106 (V): C 174.692 174.692 174.801 -0.109 RESID 106 (V): CA 60.423 60.423 61.496 -1.073 RESID 106 (V): CB 34.142 34.142 32.278 1.864 RESID 106 (V): H 9.315 9.315 8.668 0.647 RESID 107 (I): N 127.006 127.006 128.868 -1.862 RESID 107 (I): HA 4.617 4.617 4.346 0.271 RESID 107 (I): C 176.187 176.187 175.411 0.776 RESID 107 (I): CA 60.406 60.406 58.990 1.416 RESID 107 (I): CB 38.521 38.521 36.172 2.349 RESID 107 (I): H 8.814 8.814 8.603 0.211 RESID 108 (L): N 128.313 128.313 129.566 -1.253 RESID 108 (L): HA 4.757 4.757 4.508 0.249 RESID 108 (L): C 176.058 176.058 175.865 0.193 RESID 108 (L): CA 54.124 54.124 53.803 0.321 RESID 108 (L): CB 43.074 43.074 42.047 1.027 RESID 108 (L): H 8.652 8.652 8.198 0.454 RESID 109 (E): HA 4.532 4.532 4.451 0.081 RESID 109 (E): C 175.408 175.408 176.077 -0.669 RESID 109 (E): CA 55.361 55.361 55.607 -0.246 RESID 109 (E): CB 30.647 30.647 29.452 1.195 RESID 110 (L): N 125.467 125.467 125.652 -0.185 RESID 110 (L): HA 4.401 4.401 4.097 0.304 RESID 110 (L): C 176.854 176.854 177.001 -0.147 RESID 110 (L): CA 54.969 54.969 54.313 0.656 RESID 110 (L): CB 42.515 42.515 40.421 2.094 RESID 110 (L): H 8.402 8.402 8.633 -0.231 RESID 111 (E): N 121.575 121.575 118.669 2.906 RESID 111 (E): HA 4.261 4.261 4.054 0.207 RESID 111 (E): CA 56.521 56.521 57.291 -0.770 RESID 111 (E): CB 30.291 30.291 29.219 1.072 RESID 111 (E): H 8.607 8.607 8.445 0.162 N HA C CA CB H RESID 4 (K): ----- 0.376 0.401 -0.714 1.363 ----- RESID 5 (E): 4.599 0.201 0.728 -0.690 0.208 -0.018 RESID 6 (L): -1.017 -0.293 -1.318 0.040 0.308 -0.246 RESID 7 (R): -2.446 0.088 -0.441 -0.601 0.660 -0.416 RESID 8 (V): 5.663 -0.525 -2.009 0.346 -0.666 0.468 RESID 9 (E): -0.046 0.185 0.213 0.481 -0.028 -0.196 RESID 10 (I): 2.131 0.588 -0.270 -1.545 1.262 0.450 RESID 11 (K): -2.596 0.660 1.088 0.898 0.519 0.525 RESID 12 (I): -3.117 1.041 0.475 -0.773 1.628 0.164 RESID 13 (D): 0.149 0.244 0.438 -1.174 1.843 0.679 RESID 14 (C): 3.404 0.015 -0.954 1.627 0.353 0.572 RESID 15 (G): -2.949 ----- -0.358 -0.324 ----- 0.448 RESID 16 (N): ----- -0.012 0.977 -0.324 -0.848 ----- RESID 17 (D): -1.300 0.115 -1.104 -1.622 -0.859 0.367 RESID 18 (D): 0.537 -0.134 0.912 0.658 -1.153 0.383 RESID 19 (K): -5.399 0.211 0.058 -0.717 -0.506 -0.430 RESID 20 (E): -0.441 0.386 0.530 -0.522 0.794 0.105 RESID 21 (T): -0.935 0.183 -0.383 1.509 1.290 0.373 RESID 22 (T): -0.597 0.672 -0.706 -0.180 0.917 0.202 RESID 23 (Y): 0.428 0.120 -2.090 -0.392 2.311 0.789 RESID 24 (D): -3.443 0.271 -1.915 -1.128 1.319 -0.204 RESID 25 (L): 4.928 -0.596 0.631 -1.408 -2.060 1.207 RESID 26 (Y): 5.769 -0.194 1.200 -0.047 -3.301 0.565 RESID 27 (F): 0.533 0.074 0.124 2.784 -2.061 -0.680 RESID 28 (S): -0.341 -0.200 0.207 1.003 -1.723 -0.188 RESID 29 (K): 3.278 0.144 0.056 -2.043 -3.490 -0.355 RESID 30 (A): ----- -0.557 ----- 2.356 -0.957 ----- RESID 31 (E): -2.262 0.074 1.107 0.161 -0.772 0.216 RESID 32 (E): 1.500 0.038 0.550 -0.062 0.614 -0.684 RESID 33 (A): 1.090 0.029 0.462 0.522 -0.392 0.004 RESID 34 (K): 1.414 0.028 0.603 -0.078 0.018 -0.167 RESID 35 (E): 0.418 0.060 0.341 0.367 0.060 0.520 RESID 36 (L): 0.470 0.145 -1.617 0.261 0.998 0.741 RESID 37 (L): -0.404 0.092 -0.249 1.072 0.602 -0.580 RESID 38 (K): -2.142 -0.047 -0.490 0.013 0.377 -0.490 RESID 39 (K): 0.583 0.127 0.240 0.795 0.893 0.121 RESID 40 (V): -0.567 -0.117 1.098 0.182 -0.011 0.982 RESID 41 (A): -1.100 -0.029 -0.631 -0.163 0.579 0.314 RESID 42 (E): -1.225 -0.112 0.019 0.621 0.605 -0.062 RESID 43 (K): 0.690 0.053 0.625 0.816 0.209 0.577 RESID 44 (A): 0.309 0.192 -0.093 -0.061 -0.436 0.206 RESID 45 (A): -1.367 0.033 0.016 0.709 -0.184 0.763 RESID 46 (D): -1.795 0.001 -0.344 0.324 0.901 0.103 RESID 47 (K): 0.481 -0.045 -0.322 1.021 0.420 -0.082 RESID 48 (I): 1.689 -0.291 0.866 0.476 0.277 1.049 RESID 49 (K): 0.170 -0.088 1.301 1.034 0.239 0.832 RESID 50 (K): -0.481 -0.013 2.031 0.400 -0.000 0.452 RESID 51 (Q): -1.817 -0.023 2.445 1.196 -1.089 0.089 RESID 52 (G): -4.518 ----- -0.061 1.072 ----- -0.557 RESID 53 (C): -7.810 0.016 -1.362 1.686 2.130 -0.285 RESID 54 (K): -1.402 0.309 -1.449 -1.164 1.024 0.904 RESID 55 (R): -2.508 0.501 0.804 -0.766 0.845 0.258 RESID 56 (V): -3.665 0.438 -1.436 -0.091 0.639 -0.050 RESID 57 (K): 0.563 0.370 -0.056 -0.689 -0.562 0.679 RESID 58 (I): 1.741 0.166 1.182 0.187 -1.198 0.331 RESID 59 (R): -0.784 0.356 1.139 0.240 1.270 0.214 RESID 60 (F): -7.994 0.264 -0.112 0.012 -1.063 -0.309 RESID 61 (E): -3.746 0.414 0.964 -0.506 1.281 1.435 RESID 62 (K): -6.143 -0.080 2.772 3.575 0.721 0.054 RESID 63 (K): 0.810 -0.129 1.215 2.077 -2.023 0.519 RESID 64 (G): ----- ----- -0.373 -0.928 ----- ----- RESID 65 (L): 0.993 0.319 0.943 -1.513 1.394 0.165 RESID 66 (D): 9.348 0.078 0.480 -1.199 -0.845 0.487 RESID 67 (D): -1.763 -0.051 0.736 1.483 0.162 -0.113 RESID 68 (D): -1.497 -0.095 0.056 0.743 0.243 0.220 RESID 69 (A): 0.418 -0.289 0.303 0.304 0.746 0.519 RESID 70 (R): -2.666 -0.221 0.162 0.875 0.885 0.328 RESID 71 (K): -0.517 -0.159 1.144 0.209 0.421 0.077 RESID 72 (K): 0.500 -0.292 -0.016 0.830 0.468 -0.023 RESID 73 (A): 2.051 0.103 -0.970 0.803 -0.144 0.411 RESID 74 (K): -1.536 0.839 -0.403 0.982 0.734 0.158 RESID 75 (K): -2.507 -0.072 0.541 0.021 0.242 -0.425 RESID 76 (W): -0.143 0.030 -0.033 0.066 0.573 0.045 RESID 77 (A): -0.707 0.054 -0.883 0.630 -0.010 0.963 RESID 78 (L): -2.794 0.175 0.611 -0.181 0.019 0.274 RESID 79 (E): 2.100 0.119 0.591 -0.124 -0.161 0.103 RESID 80 (V): 2.987 -0.100 -0.767 -0.179 -0.189 0.584 RESID 81 (A): 0.933 -0.174 -1.395 0.277 0.315 -0.199 RESID 82 (N): -0.664 -0.083 -0.114 0.112 0.306 -0.400 RESID 83 (K): 0.284 0.021 0.352 0.323 0.147 0.471 RESID 84 (I): 2.031 -0.224 -1.187 0.951 0.719 0.467 RESID 85 (A): ----- -0.221 0.780 0.772 -0.200 -0.093 RESID 86 (N): 0.659 0.045 1.333 0.889 -0.159 0.389 RESID 87 (E): 2.510 0.073 0.550 0.674 0.242 0.360 RESID 88 (L): -0.493 -0.169 -0.419 -0.749 0.416 0.091 RESID 89 (G): 3.089 ----- 0.230 1.250 ----- 0.047 RESID 90 (A): -1.527 0.260 1.067 -2.398 1.290 0.179 RESID 91 (K): 4.105 -0.007 1.407 0.773 -0.184 0.488 RESID 92 (Q): -0.896 0.662 -0.763 -1.692 0.583 0.014 RESID 93 (S): 0.846 0.168 -0.775 0.417 -0.430 0.194 RESID 94 (T): ----- 0.278 ----- -1.188 1.506 ----- RESID 95 (T): 0.330 0.480 ----- 0.069 1.139 0.175 RESID 96 (T): ----- 0.103 ----- -0.952 1.855 ----- RESID 97 (T): 1.451 1.530 ----- 0.651 0.903 0.723 RESID 98 (D): ----- 0.769 -0.386 -3.627 0.709 ----- RESID 99 (G): 4.455 ----- -0.603 -0.316 ----- -0.489 RESID 100 (D): ----- 0.127 1.456 1.442 0.434 ----- RESID 101 (T): 3.982 -0.260 -0.322 0.761 -0.956 0.559 RESID 102 (F): -0.148 0.256 -0.396 -1.669 0.224 -0.252 RESID 103 (E): -4.267 0.109 -0.614 -0.698 0.936 -0.748 RESID 104 (V): -2.826 0.394 -1.179 -1.673 1.314 0.134 RESID 105 (E): -0.553 0.268 -1.227 -0.025 2.328 0.350 RESID 106 (V): 1.903 0.511 -0.109 -1.073 1.864 0.647 RESID 107 (I): -1.862 0.271 0.776 1.416 2.349 0.211 RESID 108 (L): -1.253 0.249 0.193 0.321 1.027 0.454 RESID 109 (E): ----- 0.081 -0.669 -0.246 1.195 ----- RESID 110 (L): -0.185 0.304 -0.147 0.656 2.094 -0.231 RESID 111 (E): 2.906 0.207 ----- -0.770 1.072 0.162 DATA CS_STAT_INFO N RMS: 2.729 ppm Count: 98 Average Difference: 0.142 +/- 2.740 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 104 Average Difference: -0.117 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.926 ppm Count: 102 Average Difference: -0.079 +/- 0.927 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 109 Average Difference: -0.095 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 1.109 ppm Count: 104 Average Difference: -0.313 +/- 1.069 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 99 Average Difference: -0.203 +/- 0.431 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.120 4.120 4.144 -0.024 RESID 2 (A): CA 52.161 52.161 52.434 -0.273 RESID 2 (A): CB 19.392 19.392 18.496 0.896 RESID 4 (K): HA 4.378 4.378 4.178 0.200 RESID 4 (K): C 176.563 176.563 175.605 0.958 RESID 4 (K): CA 56.384 56.384 56.949 -0.565 RESID 4 (K): CB 33.156 33.156 31.470 1.686 RESID 5 (E): N 122.511 122.511 120.601 1.910 RESID 5 (E): HA 4.377 4.377 4.491 -0.114 RESID 5 (E): C 176.099 176.099 175.722 0.377 RESID 5 (E): CA 56.384 56.384 55.321 1.063 RESID 5 (E): CB 29.803 29.803 29.101 0.702 RESID 5 (E): H 8.601 8.601 8.230 0.371 RESID 6 (L): N 124.063 124.063 125.134 -1.071 RESID 6 (L): HA 4.399 4.399 4.382 0.017 RESID 6 (L): C 175.082 175.082 176.781 -1.699 RESID 6 (L): CA 54.725 54.725 55.475 -0.750 RESID 6 (L): CB 42.213 42.213 41.717 0.497 RESID 6 (L): H 8.409 8.409 8.162 0.247 RESID 7 (R): N 122.244 122.244 123.746 -1.502 RESID 7 (R): HA 4.445 4.445 4.165 0.280 RESID 7 (R): C 174.768 174.768 175.115 -0.347 RESID 7 (R): CA 54.690 54.690 55.543 -0.853 RESID 7 (R): CB 32.090 32.090 30.607 1.483 RESID 7 (R): H 8.016 8.016 8.073 -0.057 RESID 8 (V): N 123.767 123.767 123.378 0.389 RESID 8 (V): HA 4.292 4.292 4.510 -0.218 RESID 8 (V): C 173.562 173.562 174.561 -0.999 RESID 8 (V): CA 60.842 60.842 61.379 -0.537 RESID 8 (V): CB 34.184 34.184 33.538 0.646 RESID 8 (V): H 8.659 8.659 8.316 0.343 RESID 9 (E): N 127.779 127.779 128.164 -0.385 RESID 9 (E): HA 4.890 4.890 5.099 -0.209 RESID 9 (E): C 175.446 175.446 175.660 -0.214 RESID 9 (E): CA 55.483 55.483 54.507 0.976 RESID 9 (E): CB 30.750 30.750 30.150 0.600 RESID 9 (E): H 8.513 8.513 8.338 0.175 RESID 10 (I): N 127.770 127.770 126.426 1.344 RESID 10 (I): HA 4.900 4.900 4.483 0.417 RESID 10 (I): C 174.981 174.981 175.715 -0.734 RESID 10 (I): CA 58.424 58.424 59.304 -0.880 RESID 10 (I): CB 38.645 38.645 37.795 0.850 RESID 10 (I): H 9.199 9.199 8.582 0.617 RESID 11 (K): N 125.866 125.866 128.884 -3.018 RESID 11 (K): HA 5.438 5.438 4.961 0.477 RESID 11 (K): C 175.835 175.835 175.696 0.139 RESID 11 (K): CA 54.817 54.817 54.503 0.314 RESID 11 (K): CB 35.060 35.060 33.252 1.808 RESID 11 (K): H 9.257 9.257 8.787 0.470 RESID 12 (I): N 121.799 121.799 125.806 -4.007 RESID 12 (I): HA 5.299 5.299 4.236 1.063 RESID 12 (I): C 175.132 175.132 174.867 0.265 RESID 12 (I): CA 59.134 59.134 59.078 0.056 RESID 12 (I): CB 39.666 39.666 36.798 2.868 RESID 12 (I): H 9.075 9.075 8.266 0.809 RESID 13 (D): N 129.263 129.263 128.862 0.401 RESID 13 (D): HA 5.209 5.209 4.727 0.482 RESID 13 (D): C 175.898 175.898 175.171 0.727 RESID 13 (D): CA 52.731 52.731 53.365 -0.634 RESID 13 (D): CB 43.750 43.750 41.768 1.982 RESID 13 (D): H 9.415 9.415 8.183 1.232 RESID 14 (C): N 122.767 122.767 125.660 -2.893 RESID 14 (C): HA 4.932 4.932 4.655 0.277 RESID 14 (C): C 174.228 174.228 173.936 0.292 RESID 14 (C): CA 58.269 58.269 57.449 0.820 RESID 14 (C): CB 28.447 28.447 30.140 -1.693 RESID 14 (C): H 9.274 9.274 8.265 1.009 RESID 15 (G): N 110.606 110.606 107.449 3.157 RESID 15 (G): C 173.986 173.986 171.984 2.002 RESID 15 (G): CA 45.892 45.892 44.891 1.001 RESID 15 (G): H 8.919 8.919 7.993 0.926 RESID 16 (N): HA 4.796 4.796 4.451 0.345 RESID 16 (N): C 175.157 175.157 173.687 1.470 RESID 16 (N): CA 53.181 53.181 53.544 -0.363 RESID 16 (N): CB 38.955 38.955 38.876 0.079 RESID 17 (D): N 118.767 118.767 120.742 -1.975 RESID 17 (D): HA 4.589 4.589 4.438 0.151 RESID 17 (D): C 175.493 175.493 176.630 -1.137 RESID 17 (D): CA 54.533 54.533 55.714 -1.181 RESID 17 (D): CB 40.992 40.992 41.087 -0.095 RESID 17 (D): H 8.409 8.409 8.717 -0.308 RESID 18 (D): N 119.912 119.912 118.507 1.405 RESID 18 (D): HA 4.606 4.606 4.426 0.180 RESID 18 (D): C 175.870 175.870 177.494 -1.624 RESID 18 (D): CA 54.242 54.242 56.011 -1.769 RESID 18 (D): CB 41.116 41.116 40.611 0.505 RESID 18 (D): H 8.291 8.291 8.255 0.036 RESID 19 (K): N 120.828 120.828 120.672 0.156 RESID 19 (K): HA 4.439 4.439 4.346 0.093 RESID 19 (K): C 176.121 176.121 175.502 0.619 RESID 19 (K): CA 55.646 55.646 55.356 0.290 RESID 19 (K): CB 33.015 33.015 31.515 1.500 RESID 19 (K): H 8.140 8.140 7.666 0.474 RESID 20 (E): N 123.292 123.292 123.447 -0.155 RESID 20 (E): HA 4.540 4.540 4.335 0.205 RESID 20 (E): C 176.413 176.413 176.263 0.150 RESID 20 (E): CA 56.518 56.518 56.112 0.406 RESID 20 (E): CB 30.543 30.543 30.458 0.085 RESID 20 (E): H 8.645 8.645 7.857 0.788 RESID 21 (T): N 119.747 119.747 118.746 1.001 RESID 21 (T): HA 4.517 4.517 4.599 -0.082 RESID 21 (T): C 173.148 173.148 173.289 -0.141 RESID 21 (T): CA 61.989 61.989 61.622 0.367 RESID 21 (T): CB 70.485 70.485 70.708 -0.223 RESID 21 (T): H 8.589 8.589 8.321 0.268 RESID 22 (T): N 119.539 119.539 119.885 -0.346 RESID 22 (T): HA 5.342 5.342 5.139 0.203 RESID 22 (T): C 173.148 173.148 173.278 -0.130 RESID 22 (T): CA 60.977 60.977 61.223 -0.246 RESID 22 (T): CB 70.490 70.490 71.778 -1.288 RESID 22 (T): H 8.191 8.191 8.252 -0.061 RESID 23 (Y): N 123.279 123.279 122.926 0.353 RESID 23 (Y): HA 4.654 4.654 4.618 0.036 RESID 23 (Y): C 173.400 173.400 174.393 -0.993 RESID 23 (Y): CA 56.982 56.982 56.888 0.094 RESID 23 (Y): CB 42.318 42.318 40.642 1.676 RESID 23 (Y): H 9.268 9.268 8.690 0.578 RESID 24 (D): N 121.837 121.837 125.834 -3.997 RESID 24 (D): HA 4.844 4.844 5.176 -0.332 RESID 24 (D): C 173.400 173.400 175.325 -1.925 RESID 24 (D): CA 53.469 53.469 53.971 -0.502 RESID 24 (D): CB 41.941 41.941 41.708 0.233 RESID 24 (D): H 8.484 8.484 8.631 -0.147 RESID 25 (L): N 126.268 126.268 120.118 6.150 RESID 25 (L): HA 4.100 4.100 4.877 -0.777 RESID 25 (L): C 174.677 174.677 174.093 0.584 RESID 25 (L): CA 52.733 52.733 53.337 -0.604 RESID 25 (L): CB 42.626 42.626 45.075 -2.449 RESID 25 (L): H 8.619 8.619 7.989 0.630 RESID 26 (Y): N 123.695 123.695 116.972 6.723 RESID 26 (Y): HA 4.635 4.635 5.351 -0.716 RESID 26 (Y): C 176.833 176.833 176.219 0.614 RESID 26 (Y): CA 56.282 56.282 56.166 0.116 RESID 26 (Y): CB 38.143 38.143 41.383 -3.240 RESID 26 (Y): H 8.465 8.465 8.397 0.068 RESID 27 (F): N 119.951 119.951 124.069 -4.118 RESID 27 (F): HA 4.786 4.786 4.634 0.152 RESID 27 (F): C 176.205 176.205 176.500 -0.295 RESID 27 (F): CA 60.136 60.136 56.216 3.920 RESID 27 (F): CB 38.455 38.455 35.965 2.490 RESID 27 (F): H 7.991 7.991 8.337 -0.346 RESID 28 (S): N 114.987 114.987 117.831 -2.844 RESID 28 (S): HA 4.455 4.455 4.320 0.135 RESID 28 (S): C 174.517 174.517 174.331 0.186 RESID 28 (S): CA 59.489 59.489 60.195 -0.706 RESID 28 (S): CB 62.828 62.828 63.414 -0.586 RESID 28 (S): H 8.508 8.508 8.215 0.293 RESID 29 (K): N 123.721 123.721 117.565 6.156 RESID 29 (K): HA 4.653 4.653 4.537 0.116 RESID 29 (K): C 175.954 175.954 175.956 -0.002 RESID 29 (K): CA 54.695 54.695 54.823 -0.128 RESID 29 (K): CB 31.548 31.548 35.403 -3.855 RESID 29 (K): H 7.723 7.723 7.632 0.091 RESID 30 (A): HA 4.072 4.072 4.088 -0.016 RESID 30 (A): CA 55.547 55.547 55.143 0.404 RESID 30 (A): CB 18.771 18.771 18.405 0.366 RESID 31 (E): N 117.703 117.703 118.782 -1.079 RESID 31 (E): HA 4.178 4.178 4.047 0.131 RESID 31 (E): C 179.251 179.251 178.662 0.589 RESID 31 (E): CA 59.596 59.596 59.803 -0.207 RESID 31 (E): CB 28.599 28.599 29.023 -0.424 RESID 31 (E): H 9.034 9.034 8.770 0.264 RESID 32 (E): N 121.084 121.084 118.157 2.927 RESID 32 (E): HA 4.185 4.185 4.097 0.088 RESID 32 (E): C 179.251 179.251 178.936 0.315 RESID 32 (E): CA 59.217 59.217 59.162 0.055 RESID 32 (E): CB 29.331 29.331 29.140 0.191 RESID 32 (E): H 8.046 8.046 8.577 -0.531 RESID 33 (A): N 122.906 122.906 122.051 0.855 RESID 33 (A): HA 4.090 4.090 4.082 0.008 RESID 33 (A): C 180.244 180.244 179.253 0.991 RESID 33 (A): CA 55.519 55.519 55.187 0.333 RESID 33 (A): CB 17.968 17.968 17.957 0.011 RESID 33 (A): H 8.383 8.383 8.029 0.354 RESID 34 (K): N 119.560 119.560 117.856 1.704 RESID 34 (K): HA 4.190 4.190 4.095 0.095 RESID 34 (K): C 179.198 179.198 178.957 0.241 RESID 34 (K): CA 59.481 59.481 59.749 -0.268 RESID 34 (K): CB 32.452 32.452 32.349 0.103 RESID 34 (K): H 7.885 7.885 7.861 0.024 RESID 35 (E): N 121.053 121.053 120.206 0.847 RESID 35 (E): HA 4.181 4.181 4.172 0.009 RESID 35 (E): C 179.288 179.288 179.276 0.012 RESID 35 (E): CA 59.391 59.391 59.175 0.216 RESID 35 (E): CB 29.344 29.344 29.288 0.056 RESID 35 (E): H 8.042 8.042 7.821 0.221 RESID 36 (L): N 121.053 121.053 120.723 0.330 RESID 36 (L): HA 4.237 4.237 4.226 0.011 RESID 36 (L): C 177.982 177.982 179.406 -1.424 RESID 36 (L): CA 57.737 57.737 57.547 0.190 RESID 36 (L): CB 41.941 41.941 41.021 0.920 RESID 36 (L): H 8.434 8.434 8.198 0.236 RESID 37 (L): N 120.035 120.035 120.988 -0.953 RESID 37 (L): HA 3.616 3.616 3.796 -0.180 RESID 37 (L): C 178.070 178.070 178.343 -0.273 RESID 37 (L): CA 59.549 59.549 59.147 0.402 RESID 37 (L): CB 42.148 42.148 41.726 0.422 RESID 37 (L): H 7.883 7.883 8.533 -0.649 RESID 38 (K): N 116.604 116.604 117.747 -1.143 RESID 38 (K): HA 3.796 3.796 3.927 -0.131 RESID 38 (K): C 178.246 178.246 178.768 -0.522 RESID 38 (K): CA 59.515 59.515 59.252 0.263 RESID 38 (K): CB 32.595 32.595 32.146 0.449 RESID 38 (K): H 7.102 7.102 7.554 -0.452 RESID 39 (K): N 118.823 118.823 119.493 -0.670 RESID 39 (K): HA 4.155 4.155 4.007 0.148 RESID 39 (K): C 179.464 179.464 179.043 0.421 RESID 39 (K): CA 59.126 59.126 58.964 0.162 RESID 39 (K): CB 32.694 32.694 31.971 0.723 RESID 39 (K): H 7.752 7.752 7.947 -0.195 RESID 40 (V): N 119.336 119.336 119.274 0.062 RESID 40 (V): HA 3.353 3.353 3.465 -0.112 RESID 40 (V): C 178.612 178.612 177.782 0.830 RESID 40 (V): CA 66.336 66.336 66.384 -0.048 RESID 40 (V): CB 31.152 31.152 31.261 -0.109 RESID 40 (V): H 8.925 8.925 7.846 1.079 RESID 41 (A): N 120.709 120.709 121.413 -0.704 RESID 41 (A): HA 3.895 3.895 3.932 -0.037 RESID 41 (A): C 179.163 179.163 179.895 -0.732 RESID 41 (A): CA 55.025 55.025 55.127 -0.102 RESID 41 (A): CB 18.695 18.695 18.185 0.510 RESID 41 (A): H 8.001 8.001 7.609 0.392 RESID 42 (E): N 117.330 117.330 118.627 -1.297 RESID 42 (E): HA 3.936 3.936 4.087 -0.151 RESID 42 (E): C 179.452 179.452 179.262 0.190 RESID 42 (E): CA 59.611 59.611 58.917 0.694 RESID 42 (E): CB 29.739 29.739 29.381 0.358 RESID 42 (E): H 8.197 8.197 8.136 0.061 RESID 43 (K): N 119.586 119.586 119.621 -0.035 RESID 43 (K): HA 4.198 4.198 4.114 0.084 RESID 43 (K): C 179.595 179.595 179.108 0.487 RESID 43 (K): CA 58.769 58.769 59.146 -0.377 RESID 43 (K): CB 32.071 32.071 32.314 -0.243 RESID 43 (K): H 8.119 8.119 7.830 0.289 RESID 44 (A): N 121.948 121.948 121.238 0.710 RESID 44 (A): HA 4.266 4.266 4.229 0.037 RESID 44 (A): C 178.937 178.937 179.406 -0.469 RESID 44 (A): CA 54.990 54.990 54.940 0.050 RESID 44 (A): CB 17.801 17.801 18.169 -0.368 RESID 44 (A): H 8.396 8.396 7.907 0.489 RESID 45 (A): N 118.814 118.814 119.976 -1.162 RESID 45 (A): HA 3.957 3.957 3.910 0.047 RESID 45 (A): C 178.887 178.887 179.039 -0.152 RESID 45 (A): CA 55.568 55.568 54.789 0.779 RESID 45 (A): CB 18.027 18.027 18.314 -0.287 RESID 45 (A): H 8.519 8.519 7.656 0.863 RESID 46 (D): N 116.930 116.930 118.214 -1.284 RESID 46 (D): HA 4.399 4.399 4.400 -0.001 RESID 46 (D): C 178.020 178.020 178.249 -0.229 RESID 46 (D): CA 57.640 57.640 57.334 0.305 RESID 46 (D): CB 41.836 41.836 40.845 0.991 RESID 46 (D): H 7.852 7.852 7.911 -0.059 RESID 47 (K): N 119.467 119.467 119.457 0.010 RESID 47 (K): HA 4.093 4.093 4.120 -0.027 RESID 47 (K): C 178.924 178.924 179.035 -0.111 RESID 47 (K): CA 59.672 59.672 58.758 0.914 RESID 47 (K): CB 32.511 32.511 32.019 0.492 RESID 47 (K): H 7.692 7.692 7.440 0.252 RESID 48 (I): N 119.929 119.929 119.852 0.077 RESID 48 (I): HA 3.740 3.740 3.938 -0.198 RESID 48 (I): C 179.025 179.025 178.465 0.560 RESID 48 (I): CA 64.978 64.978 63.480 1.498 RESID 48 (I): CB 38.292 38.292 36.639 1.653 RESID 48 (I): H 8.585 8.585 7.735 0.850 RESID 49 (K): N 119.534 119.534 121.099 -1.565 RESID 49 (K): HA 4.017 4.017 3.945 0.072 RESID 49 (K): C 179.025 179.025 178.705 0.320 RESID 49 (K): CA 59.647 59.647 59.670 -0.023 RESID 49 (K): CB 32.601 32.601 32.339 0.262 RESID 49 (K): H 8.353 8.353 7.703 0.650 RESID 50 (K): N 117.423 117.423 117.977 -0.554 RESID 50 (K): HA 4.216 4.216 4.316 -0.100 RESID 50 (K): C 178.510 178.510 179.042 -0.532 RESID 50 (K): CA 58.497 58.497 58.515 -0.018 RESID 50 (K): CB 33.322 33.322 32.813 0.509 RESID 50 (K): H 7.996 7.996 7.783 0.213 RESID 51 (Q): N 115.137 115.137 115.321 -0.184 RESID 51 (Q): HA 4.481 4.481 4.681 -0.200 RESID 51 (Q): C 177.292 177.292 176.745 0.547 RESID 51 (Q): CA 56.007 56.007 54.692 1.315 RESID 51 (Q): CB 29.940 29.940 30.211 -0.271 RESID 51 (Q): H 8.384 8.384 7.897 0.487 RESID 52 (G): N 109.119 109.119 109.433 -0.314 RESID 52 (G): C 174.391 174.391 174.358 0.033 RESID 52 (G): CA 46.560 46.560 46.195 0.365 RESID 52 (G): H 8.218 8.218 8.175 0.043 RESID 53 (C): N 116.935 116.935 119.654 -2.719 RESID 53 (C): HA 4.485 4.485 4.222 0.263 RESID 53 (C): C 173.989 173.989 175.172 -1.183 RESID 53 (C): CA 58.148 58.148 58.984 -0.836 RESID 53 (C): CB 28.714 28.714 25.694 3.020 RESID 53 (C): H 7.623 7.623 8.152 -0.529 RESID 54 (K): N 120.659 120.659 116.446 4.213 RESID 54 (K): HA 4.500 4.500 4.415 0.085 RESID 54 (K): C 174.793 174.793 176.717 -1.924 RESID 54 (K): CA 56.326 56.326 58.345 -2.019 RESID 54 (K): CB 33.710 33.710 32.917 0.793 RESID 54 (K): H 8.765 8.765 8.472 0.293 RESID 55 (R): N 117.927 117.927 117.784 0.143 RESID 55 (R): HA 5.443 5.443 5.070 0.373 RESID 55 (R): C 174.517 174.517 174.631 -0.114 RESID 55 (R): CA 54.589 54.589 54.787 -0.198 RESID 55 (R): CB 33.616 33.616 33.101 0.515 RESID 55 (R): H 7.603 7.603 7.347 0.256 RESID 56 (V): N 122.079 122.079 123.593 -1.514 RESID 56 (V): HA 4.825 4.825 4.403 0.422 RESID 56 (V): C 173.311 173.311 174.860 -1.549 RESID 56 (V): CA 60.285 60.285 61.605 -1.320 RESID 56 (V): CB 34.930 34.930 34.023 0.907 RESID 56 (V): H 8.853 8.853 8.994 -0.141 RESID 57 (K): N 125.849 125.849 128.186 -2.337 RESID 57 (K): HA 5.604 5.604 4.582 1.022 RESID 57 (K): C 174.881 174.881 175.163 -0.282 RESID 57 (K): CA 54.738 54.738 55.635 -0.897 RESID 57 (K): CB 35.935 35.935 33.997 1.938 RESID 57 (K): H 8.819 8.819 8.805 0.014 RESID 58 (I): N 125.213 125.213 125.445 -0.232 RESID 58 (I): HA 5.167 5.167 4.348 0.819 RESID 58 (I): C 174.981 174.981 174.293 0.688 RESID 58 (I): CA 60.596 60.596 60.805 -0.209 RESID 58 (I): CB 40.859 40.859 38.725 2.134 RESID 58 (I): H 9.204 9.204 8.662 0.542 RESID 59 (R): N 124.047 124.047 129.065 -5.018 RESID 59 (R): HA 6.101 6.101 4.881 1.220 RESID 59 (R): C 175.144 175.144 173.930 1.214 RESID 59 (R): CA 54.091 54.091 54.823 -0.732 RESID 59 (R): CB 36.035 36.035 34.225 1.810 RESID 59 (R): H 9.467 9.467 8.241 1.226 RESID 60 (F): N 113.223 113.223 125.772 -12.549 RESID 60 (F): HA 5.204 5.204 4.853 0.351 RESID 60 (F): C 173.110 173.110 172.868 0.242 RESID 60 (F): CA 56.931 56.931 57.472 -0.541 RESID 60 (F): CB 42.380 42.380 43.395 -1.015 RESID 60 (F): H 8.451 8.451 8.490 -0.039 RESID 61 (E): N 121.333 121.333 126.557 -5.224 RESID 61 (E): HA 4.644 4.644 4.533 0.111 RESID 61 (E): C 177.147 177.147 175.588 1.559 RESID 61 (E): CA 55.965 55.965 55.289 0.676 RESID 61 (E): CB 30.698 30.698 31.846 -1.148 RESID 61 (E): H 9.572 9.572 8.515 1.057 RESID 62 (K): N 121.311 121.311 122.179 -0.868 RESID 62 (K): HA 4.343 4.343 4.456 -0.113 RESID 62 (K): C 177.398 177.398 175.848 1.550 RESID 62 (K): CA 58.185 58.185 54.709 3.476 RESID 62 (K): CB 32.937 32.937 34.127 -1.190 RESID 62 (K): H 8.160 8.160 8.226 -0.066 RESID 63 (K): N 120.742 120.742 116.729 4.013 RESID 63 (K): HA 4.118 4.118 4.094 0.024 RESID 63 (K): C 177.015 177.015 175.983 1.032 RESID 63 (K): CA 58.693 58.693 57.369 1.324 RESID 63 (K): CB 31.677 31.677 30.615 1.062 RESID 63 (K): H 8.028 8.028 8.817 -0.789 RESID 64 (G): C 174.039 174.039 174.228 -0.189 RESID 64 (G): CA 44.863 44.863 45.111 -0.249 RESID 65 (L): N 119.849 119.849 120.689 -0.840 RESID 65 (L): HA 4.624 4.624 4.407 0.217 RESID 65 (L): C 177.493 177.493 175.886 1.607 RESID 65 (L): CA 54.128 54.128 55.768 -1.640 RESID 65 (L): CB 43.686 43.686 42.483 1.203 RESID 65 (L): H 7.836 7.836 7.848 -0.012 RESID 66 (D): N 123.296 123.296 115.287 8.009 RESID 66 (D): HA 4.672 4.672 4.598 0.074 RESID 66 (D): C 175.471 175.471 174.710 0.761 RESID 66 (D): CA 52.820 52.820 53.680 -0.860 RESID 66 (D): CB 41.017 41.017 42.136 -1.119 RESID 66 (D): H 8.226 8.226 7.657 0.569 RESID 67 (D): N 118.859 118.859 123.813 -4.954 RESID 67 (D): HA 4.243 4.243 4.247 -0.004 RESID 67 (D): C 178.121 178.121 177.425 0.696 RESID 67 (D): CA 58.473 58.473 57.095 1.378 RESID 67 (D): CB 41.067 41.067 41.094 -0.028 RESID 67 (D): H 8.529 8.529 8.637 -0.108 RESID 68 (D): N 119.187 119.187 118.738 0.449 RESID 68 (D): HA 4.340 4.340 4.488 -0.148 RESID 68 (D): C 177.807 177.807 177.847 -0.040 RESID 68 (D): CA 57.481 57.481 56.449 1.032 RESID 68 (D): CB 41.459 41.459 41.104 0.355 RESID 68 (D): H 8.244 8.244 8.006 0.238 RESID 69 (A): N 122.537 122.537 122.266 0.271 RESID 69 (A): HA 3.628 3.628 4.062 -0.434 RESID 69 (A): C 179.452 179.452 179.484 -0.032 RESID 69 (A): CA 55.016 55.016 54.701 0.315 RESID 69 (A): CB 19.163 19.163 18.466 0.697 RESID 69 (A): H 8.191 8.191 7.788 0.403 RESID 70 (R): N 115.799 115.799 118.583 -2.784 RESID 70 (R): HA 3.723 3.723 3.929 -0.206 RESID 70 (R): C 178.183 178.183 177.749 0.434 RESID 70 (R): CA 60.348 60.348 59.964 0.384 RESID 70 (R): CB 30.612 30.612 30.093 0.519 RESID 70 (R): H 8.419 8.419 8.361 0.058 RESID 71 (K): N 118.170 118.170 118.970 -0.800 RESID 71 (K): HA 3.837 3.837 3.997 -0.160 RESID 71 (K): C 179.891 179.891 178.705 1.186 RESID 71 (K): CA 59.650 59.650 59.505 0.145 RESID 71 (K): CB 32.419 32.419 32.198 0.221 RESID 71 (K): H 7.781 7.781 7.694 0.087 RESID 72 (K): N 119.730 119.730 117.791 1.939 RESID 72 (K): HA 3.736 3.736 4.103 -0.367 RESID 72 (K): C 178.874 178.874 178.777 0.097 RESID 72 (K): CA 59.573 59.573 58.833 0.740 RESID 72 (K): CB 32.393 32.393 32.005 0.388 RESID 72 (K): H 7.835 7.835 7.556 0.279 RESID 73 (A): N 123.068 123.068 122.987 0.081 RESID 73 (A): HA 3.755 3.755 3.667 0.088 RESID 73 (A): C 178.246 178.246 179.193 -0.947 RESID 73 (A): CA 55.350 55.350 54.818 0.532 RESID 73 (A): CB 17.646 17.646 17.958 -0.312 RESID 73 (A): H 8.343 8.343 7.760 0.583 RESID 74 (K): N 117.936 117.936 119.361 -1.425 RESID 74 (K): HA 3.644 3.644 3.451 0.193 RESID 74 (K): C 177.694 177.694 178.486 -0.792 RESID 74 (K): CA 60.321 60.321 59.210 1.111 RESID 74 (K): CB 32.675 32.675 31.886 0.789 RESID 74 (K): H 7.934 7.934 7.890 0.044 RESID 75 (K): N 116.863 116.863 118.823 -1.960 RESID 75 (K): HA 3.979 3.979 4.022 -0.043 RESID 75 (K): C 178.884 178.884 178.629 0.255 RESID 75 (K): CA 59.409 59.409 59.388 0.021 RESID 75 (K): CB 32.497 32.497 32.169 0.328 RESID 75 (K): H 7.371 7.371 7.814 -0.443 RESID 76 (W): N 121.108 121.108 121.739 -0.631 RESID 76 (W): HA 4.197 4.197 4.456 -0.259 RESID 76 (W): C 177.618 177.618 178.220 -0.602 RESID 76 (W): CA 61.726 61.726 61.188 0.538 RESID 76 (W): CB 29.993 29.993 29.125 0.868 RESID 76 (W): H 8.156 8.156 7.779 0.377 RESID 77 (A): N 120.099 120.099 120.450 -0.351 RESID 77 (A): HA 4.099 4.099 3.886 0.213 RESID 77 (A): C 179.125 179.125 179.932 -0.807 RESID 77 (A): CA 55.648 55.648 55.004 0.644 RESID 77 (A): CB 18.319 18.319 18.260 0.059 RESID 77 (A): H 8.883 8.883 8.006 0.877 RESID 78 (L): N 116.584 116.584 118.986 -2.402 RESID 78 (L): HA 4.131 4.131 3.856 0.275 RESID 78 (L): C 179.828 179.828 179.144 0.684 RESID 78 (L): CA 57.843 57.843 58.023 -0.180 RESID 78 (L): CB 41.698 41.698 41.605 0.093 RESID 78 (L): H 8.238 8.238 7.657 0.581 RESID 79 (E): N 121.435 121.435 119.538 1.897 RESID 79 (E): HA 4.103 4.103 3.909 0.194 RESID 79 (E): C 180.004 180.004 179.288 0.716 RESID 79 (E): CA 59.370 59.370 59.431 -0.061 RESID 79 (E): CB 29.122 29.122 29.499 -0.377 RESID 79 (E): H 8.296 8.296 7.636 0.660 RESID 80 (V): N 122.863 122.863 119.729 3.134 RESID 80 (V): HA 3.355 3.355 3.337 0.018 RESID 80 (V): C 177.044 177.044 177.764 -0.720 RESID 80 (V): CA 66.469 66.469 66.331 0.138 RESID 80 (V): CB 30.698 30.698 31.099 -0.401 RESID 80 (V): H 8.603 8.603 7.870 0.733 RESID 81 (A): N 122.490 122.490 121.812 0.678 RESID 81 (A): HA 3.733 3.733 3.821 -0.088 RESID 81 (A): C 178.529 178.529 179.405 -0.876 RESID 81 (A): CA 55.645 55.645 55.436 0.209 RESID 81 (A): CB 18.415 18.415 18.270 0.145 RESID 81 (A): H 7.684 7.684 7.850 -0.166 RESID 82 (N): N 114.569 114.569 114.953 -0.384 RESID 82 (N): HA 4.378 4.378 4.457 -0.079 RESID 82 (N): C 177.505 177.505 177.552 -0.047 RESID 82 (N): CA 56.203 56.203 55.653 0.550 RESID 82 (N): CB 38.834 38.834 38.439 0.395 RESID 82 (N): H 7.752 7.752 7.872 -0.120 RESID 83 (K): N 121.384 121.384 121.668 -0.284 RESID 83 (K): HA 4.094 4.094 4.049 0.045 RESID 83 (K): C 179.037 179.037 178.525 0.512 RESID 83 (K): CA 59.075 59.075 58.603 0.471 RESID 83 (K): CB 32.148 32.148 31.989 0.159 RESID 83 (K): H 8.343 8.343 7.812 0.531 RESID 84 (I): N 120.298 120.298 118.586 1.712 RESID 84 (I): HA 3.485 3.485 3.658 -0.173 RESID 84 (I): C 177.063 177.063 177.847 -0.784 RESID 84 (I): CA 66.188 66.188 65.281 0.907 RESID 84 (I): CB 38.388 38.388 37.670 0.718 RESID 84 (I): H 8.496 8.496 7.822 0.674 RESID 85 (A): HA 3.816 3.816 3.839 -0.023 RESID 85 (A): C 179.891 179.891 179.056 0.835 RESID 85 (A): CA 55.791 55.791 55.323 0.468 RESID 85 (A): CB 18.048 18.048 18.103 -0.055 RESID 85 (A): H 7.768 7.768 7.650 0.118 RESID 86 (N): N 116.155 116.155 115.063 1.092 RESID 86 (N): HA 4.535 4.535 4.474 0.061 RESID 86 (N): C 178.423 178.423 176.768 1.655 RESID 86 (N): CA 56.106 56.106 55.281 0.826 RESID 86 (N): CB 38.784 38.784 38.688 0.096 RESID 86 (N): H 8.355 8.355 7.806 0.549 RESID 87 (E): N 120.806 120.806 119.150 1.656 RESID 87 (E): HA 4.176 4.176 4.033 0.143 RESID 87 (E): C 178.381 178.381 178.343 0.038 RESID 87 (E): CA 58.909 58.909 58.314 0.595 RESID 87 (E): CB 29.652 29.652 29.647 0.005 RESID 87 (E): H 8.431 8.431 8.010 0.421 RESID 88 (L): N 115.825 115.825 116.347 -0.522 RESID 88 (L): HA 4.356 4.356 4.297 0.059 RESID 88 (L): C 177.442 177.442 176.964 0.478 RESID 88 (L): CA 54.577 54.577 55.134 -0.557 RESID 88 (L): CB 43.500 43.500 42.797 0.703 RESID 88 (L): H 7.547 7.547 7.532 0.015 RESID 89 (G): N 109.579 109.579 105.186 4.393 RESID 89 (G): C 174.321 174.321 173.298 1.023 RESID 89 (G): CA 46.508 46.508 45.290 1.218 RESID 89 (G): H 7.934 7.934 7.691 0.243 RESID 90 (A): N 120.990 120.990 120.309 0.681 RESID 90 (A): HA 4.649 4.649 4.495 0.154 RESID 90 (A): C 177.053 177.053 176.151 0.902 RESID 90 (A): CA 51.074 51.074 50.468 0.607 RESID 90 (A): CB 21.819 21.819 21.469 0.350 RESID 90 (A): H 8.017 8.017 7.630 0.387 RESID 91 (K): N 120.615 120.615 119.197 1.418 RESID 91 (K): HA 4.416 4.416 4.083 0.333 RESID 91 (K): C 175.765 175.765 177.080 -1.315 RESID 91 (K): CA 56.179 56.179 56.545 -0.366 RESID 91 (K): CB 32.742 32.742 32.916 -0.173 RESID 91 (K): H 8.366 8.366 8.321 0.045 RESID 92 (Q): N 119.273 119.273 122.180 -2.907 RESID 92 (Q): HA 5.161 5.161 4.375 0.786 RESID 92 (Q): C 175.136 175.136 176.114 -0.978 RESID 92 (Q): CA 54.110 54.110 55.248 -1.138 RESID 92 (Q): CB 30.681 30.681 29.941 0.740 RESID 92 (Q): H 8.495 8.495 8.369 0.126 RESID 93 (S): N 117.003 117.003 115.469 1.534 RESID 93 (S): HA 4.781 4.781 4.787 -0.006 RESID 93 (S): C 173.735 173.735 174.436 -0.701 RESID 93 (S): CA 57.819 57.819 57.677 0.142 RESID 93 (S): CB 64.648 64.648 64.245 0.403 RESID 93 (S): H 8.441 8.441 8.451 -0.010 RESID 94 (T): HA 4.781 4.781 4.664 0.117 RESID 94 (T): CA 61.111 61.111 61.085 0.026 RESID 94 (T): CB 71.032 71.032 69.709 1.323 RESID 95 (T): N 119.923 119.923 120.924 -1.001 RESID 95 (T): HA 5.098 5.098 4.503 0.595 RESID 95 (T): CA 60.438 60.438 60.976 -0.538 RESID 95 (T): CB 70.780 70.780 70.760 0.020 RESID 95 (T): H 8.762 8.762 8.331 0.431 RESID 96 (T): HA 4.367 4.367 4.691 -0.324 RESID 96 (T): CA 61.740 61.740 61.882 -0.142 RESID 96 (T): CB 70.992 70.992 71.140 -0.148 RESID 97 (T): N 120.315 120.315 121.330 -1.015 RESID 97 (T): HA 5.363 5.363 4.851 0.512 RESID 97 (T): CA 61.379 61.379 61.451 -0.072 RESID 97 (T): CB 71.216 71.216 69.461 1.755 RESID 97 (T): H 8.999 8.999 8.668 0.331 RESID 98 (D): HA 5.192 5.192 4.811 0.381 RESID 98 (D): C 175.672 175.672 178.001 -2.329 RESID 98 (D): CA 52.593 52.593 53.110 -0.517 RESID 98 (D): CB 41.735 41.735 43.743 -2.008 RESID 99 (G): N 111.919 111.919 110.793 1.126 RESID 99 (G): C 174.049 174.049 175.225 -1.176 RESID 99 (G): CA 45.026 45.026 47.406 -2.380 RESID 99 (G): H 7.817 7.817 8.729 -0.912 RESID 100 (D): HA 4.554 4.554 4.702 -0.148 RESID 100 (D): C 177.518 177.518 177.000 0.518 RESID 100 (D): CA 57.488 57.488 55.699 1.789 RESID 100 (D): CB 41.637 41.637 41.794 -0.157 RESID 101 (T): N 112.835 112.835 116.869 -4.034 RESID 101 (T): HA 4.613 4.613 4.372 0.241 RESID 101 (T): C 173.003 173.003 173.525 -0.522 RESID 101 (T): CA 60.857 60.857 63.945 -3.088 RESID 101 (T): CB 70.589 70.589 70.013 0.576 RESID 101 (T): H 7.819 7.819 8.135 -0.316 RESID 102 (F): N 126.633 126.633 122.836 3.797 RESID 102 (F): HA 4.891 4.891 5.198 -0.307 RESID 102 (F): C 173.286 173.286 172.972 0.314 RESID 102 (F): CA 57.173 57.173 56.876 0.297 RESID 102 (F): CB 40.719 40.719 42.346 -1.627 RESID 102 (F): H 8.581 8.581 9.016 -0.435 RESID 103 (E): N 125.528 125.528 126.973 -1.445 RESID 103 (E): HA 5.237 5.237 5.212 0.025 RESID 103 (E): C 173.851 173.851 174.576 -0.725 RESID 103 (E): CA 54.060 54.060 54.411 -0.351 RESID 103 (E): CB 34.318 34.318 34.146 0.172 RESID 103 (E): H 7.986 7.986 8.698 -0.712 RESID 104 (V): N 124.582 124.582 123.841 0.741 RESID 104 (V): HA 4.644 4.644 4.477 0.167 RESID 104 (V): C 173.763 173.763 174.256 -0.493 RESID 104 (V): CA 59.963 59.963 60.511 -0.548 RESID 104 (V): CB 34.370 34.370 33.122 1.248 RESID 104 (V): H 9.245 9.245 8.760 0.485 RESID 105 (E): N 127.755 127.755 128.738 -0.983 RESID 105 (E): HA 5.252 5.252 4.715 0.537 RESID 105 (E): C 174.572 174.572 174.928 -0.356 RESID 105 (E): CA 54.359 54.359 54.354 0.005 RESID 105 (E): CB 32.818 32.818 31.023 1.795 RESID 105 (E): H 9.040 9.040 8.410 0.630 RESID 106 (V): N 127.452 127.452 128.033 -0.581 RESID 106 (V): HA 4.768 4.768 4.250 0.518 RESID 106 (V): C 174.692 174.692 174.963 -0.271 RESID 106 (V): CA 60.423 60.423 61.254 -0.831 RESID 106 (V): CB 34.142 34.142 32.381 1.761 RESID 106 (V): H 9.315 9.315 8.761 0.554 RESID 107 (I): N 127.006 127.006 128.930 -1.924 RESID 107 (I): HA 4.617 4.617 4.304 0.313 RESID 107 (I): C 176.187 176.187 175.410 0.777 RESID 107 (I): CA 60.406 60.406 60.724 -0.318 RESID 107 (I): CB 38.521 38.521 37.372 1.149 RESID 107 (I): H 8.814 8.814 8.514 0.300 RESID 108 (L): N 128.313 128.313 130.018 -1.705 RESID 108 (L): HA 4.757 4.757 4.699 0.058 RESID 108 (L): C 176.058 176.058 175.711 0.347 RESID 108 (L): CA 54.124 54.124 53.573 0.551 RESID 108 (L): CB 43.074 43.074 42.046 1.028 RESID 108 (L): H 8.652 8.652 8.284 0.368 RESID 109 (E): HA 4.532 4.532 4.494 0.038 RESID 109 (E): C 175.408 175.408 175.439 -0.031 RESID 109 (E): CA 55.361 55.361 55.518 -0.157 RESID 109 (E): CB 30.647 30.647 30.605 0.042 RESID 110 (L): N 125.467 125.467 126.623 -1.156 RESID 110 (L): HA 4.401 4.401 4.557 -0.156 RESID 110 (L): C 176.854 176.854 176.478 0.376 RESID 110 (L): CA 54.969 54.969 53.936 1.033 RESID 110 (L): CB 42.515 42.515 42.456 0.059 RESID 110 (L): H 8.402 8.402 8.535 -0.133 RESID 111 (E): N 121.575 121.575 126.265 -4.690 RESID 111 (E): HA 4.261 4.261 4.272 -0.011 RESID 111 (E): CA 56.521 56.521 56.221 0.300 RESID 111 (E): CB 30.291 30.291 28.723 1.568 RESID 111 (E): H 8.607 8.607 8.896 -0.289 N HA C CA CB H RESID 4 (K): ----- 0.200 0.958 -0.565 1.686 ----- RESID 5 (E): 1.910 -0.114 0.377 1.063 0.702 0.371 RESID 6 (L): -1.071 0.017 -1.699 -0.750 0.497 0.247 RESID 7 (R): -1.502 0.280 -0.347 -0.853 1.483 -0.057 RESID 8 (V): 0.389 -0.218 -0.999 -0.537 0.646 0.343 RESID 9 (E): -0.385 -0.209 -0.214 0.976 0.600 0.175 RESID 10 (I): 1.344 0.417 -0.734 -0.880 0.850 0.617 RESID 11 (K): -3.018 0.477 0.139 0.314 1.808 0.470 RESID 12 (I): -4.007 1.063 0.265 0.056 2.868 0.809 RESID 13 (D): 0.401 0.482 0.727 -0.634 1.982 1.232 RESID 14 (C): -2.893 0.277 0.292 0.820 -1.693 1.009 RESID 15 (G): 3.157 ----- 2.002 1.001 ----- 0.926 RESID 16 (N): ----- 0.345 1.470 -0.363 0.079 ----- RESID 17 (D): -1.975 0.151 -1.137 -1.181 -0.095 -0.308 RESID 18 (D): 1.405 0.180 -1.624 -1.769 0.505 0.036 RESID 19 (K): 0.156 0.093 0.619 0.290 1.500 0.474 RESID 20 (E): -0.155 0.205 0.150 0.406 0.085 0.788 RESID 21 (T): 1.001 -0.082 -0.141 0.367 -0.223 0.268 RESID 22 (T): -0.346 0.203 -0.130 -0.246 -1.288 -0.061 RESID 23 (Y): 0.353 0.036 -0.993 0.094 1.676 0.578 RESID 24 (D): -3.997 -0.332 -1.925 -0.502 0.233 -0.147 RESID 25 (L): 6.150 -0.777 0.584 -0.604 -2.449 0.630 RESID 26 (Y): 6.723 -0.716 0.614 0.116 -3.240 0.068 RESID 27 (F): -4.118 0.152 -0.295 3.920 2.490 -0.346 RESID 28 (S): -2.844 0.135 0.186 -0.706 -0.586 0.293 RESID 29 (K): 6.156 0.116 -0.002 -0.128 -3.855 0.091 RESID 30 (A): ----- -0.016 ----- 0.404 0.366 ----- RESID 31 (E): -1.079 0.131 0.589 -0.207 -0.424 0.264 RESID 32 (E): 2.927 0.088 0.315 0.055 0.191 -0.531 RESID 33 (A): 0.855 0.008 0.991 0.333 0.011 0.354 RESID 34 (K): 1.704 0.095 0.241 -0.268 0.103 0.024 RESID 35 (E): 0.847 0.009 0.012 0.216 0.056 0.221 RESID 36 (L): 0.330 0.011 -1.424 0.190 0.920 0.236 RESID 37 (L): -0.953 -0.180 -0.273 0.402 0.422 -0.649 RESID 38 (K): -1.143 -0.131 -0.522 0.263 0.449 -0.452 RESID 39 (K): -0.670 0.148 0.421 0.162 0.723 -0.195 RESID 40 (V): 0.062 -0.112 0.830 -0.048 -0.109 1.079 RESID 41 (A): -0.704 -0.037 -0.732 -0.102 0.510 0.392 RESID 42 (E): -1.297 -0.151 0.190 0.694 0.358 0.061 RESID 43 (K): -0.035 0.084 0.487 -0.377 -0.243 0.289 RESID 44 (A): 0.710 0.037 -0.469 0.050 -0.368 0.489 RESID 45 (A): -1.162 0.047 -0.152 0.779 -0.287 0.863 RESID 46 (D): -1.284 -0.001 -0.229 0.305 0.991 -0.059 RESID 47 (K): 0.010 -0.027 -0.111 0.914 0.492 0.252 RESID 48 (I): 0.077 -0.198 0.560 1.498 1.653 0.850 RESID 49 (K): -1.565 0.072 0.320 -0.023 0.262 0.650 RESID 50 (K): -0.554 -0.100 -0.532 -0.018 0.509 0.213 RESID 51 (Q): -0.184 -0.200 0.547 1.315 -0.271 0.487 RESID 52 (G): -0.314 ----- 0.033 0.365 ----- 0.043 RESID 53 (C): -2.719 0.263 -1.183 -0.836 3.020 -0.529 RESID 54 (K): 4.213 0.085 -1.924 -2.019 0.793 0.293 RESID 55 (R): 0.143 0.373 -0.114 -0.198 0.515 0.256 RESID 56 (V): -1.514 0.422 -1.549 -1.320 0.907 -0.141 RESID 57 (K): -2.337 1.022 -0.282 -0.897 1.938 0.014 RESID 58 (I): -0.232 0.819 0.688 -0.209 2.134 0.542 RESID 59 (R): -5.018 1.220 1.214 -0.732 1.810 1.226 RESID 60 (F): -12.549 0.351 0.242 -0.541 -1.015 -0.039 RESID 61 (E): -5.224 0.111 1.559 0.676 -1.148 1.057 RESID 62 (K): -0.868 -0.113 1.550 3.476 -1.190 -0.066 RESID 63 (K): 4.013 0.024 1.032 1.324 1.062 -0.789 RESID 64 (G): ----- ----- -0.189 -0.249 ----- ----- RESID 65 (L): -0.840 0.217 1.607 -1.640 1.203 -0.012 RESID 66 (D): 8.009 0.074 0.761 -0.860 -1.119 0.569 RESID 67 (D): -4.954 -0.004 0.696 1.378 -0.028 -0.108 RESID 68 (D): 0.449 -0.148 -0.040 1.032 0.355 0.238 RESID 69 (A): 0.271 -0.434 -0.032 0.315 0.697 0.403 RESID 70 (R): -2.784 -0.206 0.434 0.384 0.519 0.058 RESID 71 (K): -0.800 -0.160 1.186 0.145 0.221 0.087 RESID 72 (K): 1.939 -0.367 0.097 0.740 0.388 0.279 RESID 73 (A): 0.081 0.088 -0.947 0.532 -0.312 0.583 RESID 74 (K): -1.425 0.193 -0.792 1.111 0.789 0.044 RESID 75 (K): -1.960 -0.043 0.255 0.021 0.328 -0.443 RESID 76 (W): -0.631 -0.259 -0.602 0.538 0.868 0.377 RESID 77 (A): -0.351 0.213 -0.807 0.644 0.059 0.877 RESID 78 (L): -2.402 0.275 0.684 -0.180 0.093 0.581 RESID 79 (E): 1.897 0.194 0.716 -0.061 -0.377 0.660 RESID 80 (V): 3.134 0.018 -0.720 0.138 -0.401 0.733 RESID 81 (A): 0.678 -0.088 -0.876 0.209 0.145 -0.166 RESID 82 (N): -0.384 -0.079 -0.047 0.550 0.395 -0.120 RESID 83 (K): -0.284 0.045 0.512 0.471 0.159 0.531 RESID 84 (I): 1.712 -0.173 -0.784 0.907 0.718 0.674 RESID 85 (A): ----- -0.023 0.835 0.468 -0.055 0.118 RESID 86 (N): 1.092 0.061 1.655 0.826 0.096 0.549 RESID 87 (E): 1.656 0.143 0.038 0.595 0.005 0.421 RESID 88 (L): -0.522 0.059 0.478 -0.557 0.703 0.015 RESID 89 (G): 4.393 ----- 1.023 1.218 ----- 0.243 RESID 90 (A): 0.681 0.154 0.902 0.607 0.350 0.387 RESID 91 (K): 1.418 0.333 -1.315 -0.366 -0.173 0.045 RESID 92 (Q): -2.907 0.786 -0.978 -1.138 0.740 0.126 RESID 93 (S): 1.534 -0.006 -0.701 0.142 0.403 -0.010 RESID 94 (T): ----- 0.117 ----- 0.026 1.323 ----- RESID 95 (T): -1.001 0.595 ----- -0.538 0.020 0.431 RESID 96 (T): ----- -0.324 ----- -0.142 -0.148 ----- RESID 97 (T): -1.015 0.512 ----- -0.072 1.755 0.331 RESID 98 (D): ----- 0.381 -2.329 -0.517 -2.008 ----- RESID 99 (G): 1.126 ----- -1.176 -2.380 ----- -0.912 RESID 100 (D): ----- -0.148 0.518 1.789 -0.157 ----- RESID 101 (T): -4.034 0.241 -0.522 -3.088 0.576 -0.316 RESID 102 (F): 3.797 -0.307 0.314 0.297 -1.627 -0.435 RESID 103 (E): -1.445 0.025 -0.725 -0.351 0.172 -0.712 RESID 104 (V): 0.741 0.167 -0.493 -0.548 1.248 0.485 RESID 105 (E): -0.983 0.537 -0.356 0.005 1.795 0.630 RESID 106 (V): -0.581 0.518 -0.271 -0.831 1.761 0.554 RESID 107 (I): -1.924 0.313 0.777 -0.318 1.149 0.300 RESID 108 (L): -1.705 0.058 0.347 0.551 1.028 0.368 RESID 109 (E): ----- 0.038 -0.031 -0.157 0.042 ----- RESID 110 (L): -1.156 -0.156 0.376 1.033 0.059 -0.133 RESID 111 (E): -4.690 -0.011 ----- 0.300 1.568 -0.289 DATA CS_STAT_INFO N RMS: 2.753 ppm Count: 98 Average Difference: 0.274 +/- 2.754 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 104 Average Difference: -0.096 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.851 ppm Count: 102 Average Difference: 0.001 +/- 0.855 ppm DATA CS_STAT_INFO CA RMS: 0.937 ppm Count: 109 Average Difference: -0.074 +/- 0.939 ppm DATA CS_STAT_INFO CB RMS: 1.153 ppm Count: 104 Average Difference: -0.362 +/- 1.100 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 99 Average Difference: -0.235 +/- 0.437 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.120 4.120 4.349 -0.229 RESID 2 (A): CA 52.161 52.161 52.569 -0.409 RESID 2 (A): CB 19.392 19.392 19.667 -0.275 RESID 4 (K): HA 4.378 4.378 4.434 -0.056 RESID 4 (K): C 176.563 176.563 176.288 0.275 RESID 4 (K): CA 56.384 56.384 55.669 0.715 RESID 4 (K): CB 33.156 33.156 33.605 -0.450 RESID 5 (E): N 122.511 122.511 119.285 3.226 RESID 5 (E): HA 4.377 4.377 4.606 -0.229 RESID 5 (E): C 176.099 176.099 175.144 0.955 RESID 5 (E): CA 56.384 56.384 54.809 1.575 RESID 5 (E): CB 29.803 29.803 32.237 -2.434 RESID 5 (E): H 8.601 8.601 7.758 0.843 RESID 6 (L): N 124.063 124.063 121.328 2.735 RESID 6 (L): HA 4.399 4.399 4.353 0.046 RESID 6 (L): C 175.082 175.082 176.877 -1.795 RESID 6 (L): CA 54.725 54.725 55.281 -0.556 RESID 6 (L): CB 42.213 42.213 41.682 0.531 RESID 6 (L): H 8.409 8.409 8.639 -0.230 RESID 7 (R): N 122.244 122.244 125.269 -3.025 RESID 7 (R): HA 4.445 4.445 4.229 0.216 RESID 7 (R): C 174.768 174.768 174.947 -0.179 RESID 7 (R): CA 54.690 54.690 55.471 -0.781 RESID 7 (R): CB 32.090 32.090 29.414 2.676 RESID 7 (R): H 8.016 8.016 8.766 -0.750 RESID 8 (V): N 123.767 123.767 119.495 4.272 RESID 8 (V): HA 4.292 4.292 4.578 -0.286 RESID 8 (V): C 173.562 173.562 174.972 -1.410 RESID 8 (V): CA 60.842 60.842 59.774 1.068 RESID 8 (V): CB 34.184 34.184 34.688 -0.504 RESID 8 (V): H 8.659 8.659 7.971 0.688 RESID 9 (E): N 127.779 127.779 127.130 0.649 RESID 9 (E): HA 4.890 4.890 4.629 0.261 RESID 9 (E): C 175.446 175.446 175.159 0.287 RESID 9 (E): CA 55.483 55.483 54.957 0.526 RESID 9 (E): CB 30.750 30.750 30.777 -0.027 RESID 9 (E): H 8.513 8.513 8.281 0.232 RESID 10 (I): N 127.770 127.770 126.082 1.688 RESID 10 (I): HA 4.900 4.900 4.486 0.414 RESID 10 (I): C 174.981 174.981 175.144 -0.163 RESID 10 (I): CA 58.424 58.424 59.724 -1.300 RESID 10 (I): CB 38.645 38.645 37.197 1.448 RESID 10 (I): H 9.199 9.199 8.575 0.624 RESID 11 (K): N 125.866 125.866 128.788 -2.922 RESID 11 (K): HA 5.438 5.438 5.605 -0.167 RESID 11 (K): C 175.835 175.835 175.006 0.829 RESID 11 (K): CA 54.817 54.817 53.340 1.477 RESID 11 (K): CB 35.060 35.060 36.927 -1.867 RESID 11 (K): H 9.257 9.257 9.060 0.197 RESID 12 (I): N 121.799 121.799 124.277 -2.478 RESID 12 (I): HA 5.299 5.299 4.430 0.869 RESID 12 (I): C 175.132 175.132 174.035 1.097 RESID 12 (I): CA 59.134 59.134 59.599 -0.465 RESID 12 (I): CB 39.666 39.666 40.025 -0.359 RESID 12 (I): H 9.075 9.075 8.432 0.643 RESID 13 (D): N 129.263 129.263 126.186 3.077 RESID 13 (D): HA 5.209 5.209 5.077 0.132 RESID 13 (D): C 175.898 175.898 175.627 0.271 RESID 13 (D): CA 52.731 52.731 53.616 -0.885 RESID 13 (D): CB 43.750 43.750 43.641 0.109 RESID 13 (D): H 9.415 9.415 8.126 1.289 RESID 14 (C): N 122.767 122.767 121.795 0.972 RESID 14 (C): HA 4.932 4.932 4.544 0.388 RESID 14 (C): C 174.228 174.228 175.196 -0.968 RESID 14 (C): CA 58.269 58.269 59.331 -1.062 RESID 14 (C): CB 28.447 28.447 28.355 0.092 RESID 14 (C): H 9.274 9.274 8.892 0.382 RESID 15 (G): N 110.606 110.606 109.323 1.283 RESID 15 (G): C 173.986 173.986 173.410 0.576 RESID 15 (G): CA 45.892 45.892 44.817 1.075 RESID 15 (G): H 8.919 8.919 7.970 0.949 RESID 16 (N): HA 4.796 4.796 4.884 -0.088 RESID 16 (N): C 175.157 175.157 174.846 0.311 RESID 16 (N): CA 53.181 53.181 52.629 0.552 RESID 16 (N): CB 38.955 38.955 38.781 0.174 RESID 17 (D): N 118.767 118.767 121.030 -2.263 RESID 17 (D): HA 4.589 4.589 4.530 0.059 RESID 17 (D): C 175.493 175.493 176.200 -0.707 RESID 17 (D): CA 54.533 54.533 55.317 -0.784 RESID 17 (D): CB 40.992 40.992 40.923 0.069 RESID 17 (D): H 8.409 8.409 8.290 0.119 RESID 18 (D): N 119.912 119.912 114.040 5.872 RESID 18 (D): HA 4.606 4.606 4.218 0.388 RESID 18 (D): C 175.870 175.870 175.410 0.460 RESID 18 (D): CA 54.242 54.242 55.394 -1.152 RESID 18 (D): CB 41.116 41.116 40.004 1.113 RESID 18 (D): H 8.291 8.291 8.640 -0.349 RESID 19 (K): N 120.828 120.828 120.076 0.752 RESID 19 (K): HA 4.439 4.439 4.320 0.119 RESID 19 (K): C 176.121 176.121 175.950 0.171 RESID 19 (K): CA 55.646 55.646 55.490 0.156 RESID 19 (K): CB 33.015 33.015 31.844 1.171 RESID 19 (K): H 8.140 8.140 7.948 0.192 RESID 20 (E): N 123.292 123.292 124.541 -1.249 RESID 20 (E): HA 4.540 4.540 4.246 0.294 RESID 20 (E): C 176.413 176.413 176.460 -0.047 RESID 20 (E): CA 56.518 56.518 56.338 0.180 RESID 20 (E): CB 30.543 30.543 29.423 1.120 RESID 20 (E): H 8.645 8.645 8.122 0.523 RESID 21 (T): N 119.747 119.747 122.805 -3.058 RESID 21 (T): HA 4.517 4.517 4.511 0.006 RESID 21 (T): C 173.148 173.148 173.086 0.062 RESID 21 (T): CA 61.989 61.989 61.061 0.928 RESID 21 (T): CB 70.485 70.485 69.869 0.616 RESID 21 (T): H 8.589 8.589 8.260 0.329 RESID 22 (T): N 119.539 119.539 118.248 1.291 RESID 22 (T): HA 5.342 5.342 5.500 -0.158 RESID 22 (T): C 173.148 173.148 173.962 -0.814 RESID 22 (T): CA 60.977 60.977 59.621 1.356 RESID 22 (T): CB 70.490 70.490 70.616 -0.126 RESID 22 (T): H 8.191 8.191 8.310 -0.119 RESID 23 (Y): N 123.279 123.279 121.980 1.299 RESID 23 (Y): HA 4.654 4.654 4.574 0.080 RESID 23 (Y): C 173.400 173.400 175.767 -2.367 RESID 23 (Y): CA 56.982 56.982 57.446 -0.464 RESID 23 (Y): CB 42.318 42.318 40.163 2.155 RESID 23 (Y): H 9.268 9.268 8.336 0.932 RESID 24 (D): N 121.837 121.837 125.124 -3.287 RESID 24 (D): HA 4.844 4.844 4.659 0.185 RESID 24 (D): C 173.400 173.400 175.329 -1.929 RESID 24 (D): CA 53.469 53.469 54.445 -0.976 RESID 24 (D): CB 41.941 41.941 40.533 1.408 RESID 24 (D): H 8.484 8.484 8.616 -0.132 RESID 25 (L): N 126.268 126.268 119.111 7.157 RESID 25 (L): HA 4.100 4.100 4.733 -0.633 RESID 25 (L): C 174.677 174.677 173.842 0.835 RESID 25 (L): CA 52.733 52.733 53.653 -0.920 RESID 25 (L): CB 42.626 42.626 45.261 -2.635 RESID 25 (L): H 8.619 8.619 7.429 1.190 RESID 26 (Y): N 123.695 123.695 117.672 6.023 RESID 26 (Y): HA 4.635 4.635 4.605 0.030 RESID 26 (Y): C 176.833 176.833 175.557 1.276 RESID 26 (Y): CA 56.282 56.282 56.154 0.128 RESID 26 (Y): CB 38.143 38.143 40.821 -2.678 RESID 26 (Y): H 8.465 8.465 8.134 0.331 RESID 27 (F): N 119.951 119.951 124.104 -4.153 RESID 27 (F): HA 4.786 4.786 4.448 0.338 RESID 27 (F): C 176.205 176.205 176.259 -0.054 RESID 27 (F): CA 60.136 60.136 56.679 3.457 RESID 27 (F): CB 38.455 38.455 37.703 0.752 RESID 27 (F): H 7.991 7.991 8.315 -0.324 RESID 28 (S): N 114.987 114.987 119.864 -4.877 RESID 28 (S): HA 4.455 4.455 4.538 -0.083 RESID 28 (S): C 174.517 174.517 174.746 -0.229 RESID 28 (S): CA 59.489 59.489 57.800 1.689 RESID 28 (S): CB 62.828 62.828 64.299 -1.471 RESID 28 (S): H 8.508 8.508 8.604 -0.096 RESID 29 (K): N 123.721 123.721 122.193 1.528 RESID 29 (K): HA 4.653 4.653 4.002 0.651 RESID 29 (K): C 175.954 175.954 177.159 -1.205 RESID 29 (K): CA 54.695 54.695 57.559 -2.864 RESID 29 (K): CB 31.548 31.548 31.434 0.114 RESID 29 (K): H 7.723 7.723 8.571 -0.848 RESID 30 (A): HA 4.072 4.072 3.759 0.313 RESID 30 (A): CA 55.547 55.547 55.275 0.272 RESID 30 (A): CB 18.771 18.771 16.821 1.950 RESID 31 (E): N 117.703 117.703 120.815 -3.112 RESID 31 (E): HA 4.178 4.178 4.095 0.083 RESID 31 (E): C 179.251 179.251 178.290 0.961 RESID 31 (E): CA 59.596 59.596 58.784 0.812 RESID 31 (E): CB 28.599 28.599 29.628 -1.029 RESID 31 (E): H 9.034 9.034 8.316 0.718 RESID 32 (E): N 121.084 121.084 117.548 3.536 RESID 32 (E): HA 4.185 4.185 4.241 -0.056 RESID 32 (E): C 179.251 179.251 178.559 0.692 RESID 32 (E): CA 59.217 59.217 58.359 0.858 RESID 32 (E): CB 29.331 29.331 29.397 -0.066 RESID 32 (E): H 8.046 8.046 8.105 -0.059 RESID 33 (A): N 122.906 122.906 122.652 0.254 RESID 33 (A): HA 4.090 4.090 4.231 -0.141 RESID 33 (A): C 180.244 180.244 179.410 0.834 RESID 33 (A): CA 55.519 55.519 54.346 1.173 RESID 33 (A): CB 17.968 17.968 17.702 0.266 RESID 33 (A): H 8.383 8.383 8.048 0.335 RESID 34 (K): N 119.560 119.560 118.037 1.523 RESID 34 (K): HA 4.190 4.190 3.998 0.192 RESID 34 (K): C 179.198 179.198 178.316 0.882 RESID 34 (K): CA 59.481 59.481 58.956 0.524 RESID 34 (K): CB 32.452 32.452 31.521 0.931 RESID 34 (K): H 7.885 7.885 7.733 0.152 RESID 35 (E): N 121.053 121.053 119.781 1.272 RESID 35 (E): HA 4.181 4.181 4.127 0.054 RESID 35 (E): C 179.288 179.288 178.796 0.492 RESID 35 (E): CA 59.391 59.391 59.235 0.156 RESID 35 (E): CB 29.344 29.344 29.290 0.054 RESID 35 (E): H 8.042 8.042 7.728 0.314 RESID 36 (L): N 121.053 121.053 120.051 1.002 RESID 36 (L): HA 4.237 4.237 4.251 -0.014 RESID 36 (L): C 177.982 177.982 179.662 -1.680 RESID 36 (L): CA 57.737 57.737 57.039 0.698 RESID 36 (L): CB 41.941 41.941 41.151 0.790 RESID 36 (L): H 8.434 8.434 7.829 0.605 RESID 37 (L): N 120.035 120.035 121.032 -0.997 RESID 37 (L): HA 3.616 3.616 3.397 0.219 RESID 37 (L): C 178.070 178.070 178.219 -0.149 RESID 37 (L): CA 59.549 59.549 58.507 1.042 RESID 37 (L): CB 42.148 42.148 41.402 0.746 RESID 37 (L): H 7.883 7.883 8.257 -0.374 RESID 38 (K): N 116.604 116.604 118.825 -2.221 RESID 38 (K): HA 3.796 3.796 3.816 -0.020 RESID 38 (K): C 178.246 178.246 178.526 -0.280 RESID 38 (K): CA 59.515 59.515 59.608 -0.094 RESID 38 (K): CB 32.595 32.595 32.279 0.316 RESID 38 (K): H 7.102 7.102 7.709 -0.607 RESID 39 (K): N 118.823 118.823 118.602 0.221 RESID 39 (K): HA 4.155 4.155 4.038 0.117 RESID 39 (K): C 179.464 179.464 179.259 0.205 RESID 39 (K): CA 59.126 59.126 58.771 0.355 RESID 39 (K): CB 32.694 32.694 31.928 0.766 RESID 39 (K): H 7.752 7.752 7.665 0.087 RESID 40 (V): N 119.336 119.336 119.438 -0.102 RESID 40 (V): HA 3.353 3.353 3.269 0.084 RESID 40 (V): C 178.612 178.612 177.497 1.115 RESID 40 (V): CA 66.336 66.336 66.356 -0.021 RESID 40 (V): CB 31.152 31.152 31.235 -0.083 RESID 40 (V): H 8.925 8.925 8.012 0.913 RESID 41 (A): N 120.709 120.709 120.836 -0.127 RESID 41 (A): HA 3.895 3.895 3.926 -0.031 RESID 41 (A): C 179.163 179.163 179.976 -0.813 RESID 41 (A): CA 55.025 55.025 55.028 -0.003 RESID 41 (A): CB 18.695 18.695 18.152 0.543 RESID 41 (A): H 8.001 8.001 7.565 0.436 RESID 42 (E): N 117.330 117.330 118.455 -1.125 RESID 42 (E): HA 3.936 3.936 4.041 -0.105 RESID 42 (E): C 179.452 179.452 179.196 0.256 RESID 42 (E): CA 59.611 59.611 59.097 0.514 RESID 42 (E): CB 29.739 29.739 29.441 0.298 RESID 42 (E): H 8.197 8.197 8.266 -0.069 RESID 43 (K): N 119.586 119.586 119.493 0.093 RESID 43 (K): HA 4.198 4.198 4.209 -0.011 RESID 43 (K): C 179.595 179.595 179.156 0.439 RESID 43 (K): CA 58.769 58.769 59.164 -0.395 RESID 43 (K): CB 32.071 32.071 32.724 -0.653 RESID 43 (K): H 8.119 8.119 7.630 0.489 RESID 44 (A): N 121.948 121.948 121.365 0.583 RESID 44 (A): HA 4.266 4.266 4.255 0.011 RESID 44 (A): C 178.937 178.937 179.227 -0.290 RESID 44 (A): CA 54.990 54.990 54.883 0.107 RESID 44 (A): CB 17.801 17.801 18.443 -0.642 RESID 44 (A): H 8.396 8.396 8.173 0.223 RESID 45 (A): N 118.814 118.814 119.733 -0.919 RESID 45 (A): HA 3.957 3.957 3.947 0.010 RESID 45 (A): C 178.887 178.887 179.190 -0.303 RESID 45 (A): CA 55.568 55.568 54.898 0.670 RESID 45 (A): CB 18.027 18.027 18.292 -0.265 RESID 45 (A): H 8.519 8.519 7.747 0.772 RESID 46 (D): N 116.930 116.930 118.057 -1.127 RESID 46 (D): HA 4.399 4.399 4.486 -0.087 RESID 46 (D): C 178.020 178.020 178.712 -0.692 RESID 46 (D): CA 57.640 57.640 57.120 0.520 RESID 46 (D): CB 41.836 41.836 40.666 1.170 RESID 46 (D): H 7.852 7.852 7.965 -0.113 RESID 47 (K): N 119.467 119.467 120.622 -1.155 RESID 47 (K): HA 4.093 4.093 4.153 -0.060 RESID 47 (K): C 178.924 178.924 179.210 -0.286 RESID 47 (K): CA 59.672 59.672 58.855 0.817 RESID 47 (K): CB 32.511 32.511 32.297 0.214 RESID 47 (K): H 7.692 7.692 7.436 0.256 RESID 48 (I): N 119.929 119.929 119.636 0.293 RESID 48 (I): HA 3.740 3.740 3.841 -0.101 RESID 48 (I): C 179.025 179.025 178.027 0.998 RESID 48 (I): CA 64.978 64.978 64.297 0.681 RESID 48 (I): CB 38.292 38.292 37.715 0.577 RESID 48 (I): H 8.585 8.585 7.865 0.720 RESID 49 (K): N 119.534 119.534 119.447 0.087 RESID 49 (K): HA 4.017 4.017 4.029 -0.012 RESID 49 (K): C 179.025 179.025 178.159 0.866 RESID 49 (K): CA 59.647 59.647 58.766 0.881 RESID 49 (K): CB 32.601 32.601 32.196 0.405 RESID 49 (K): H 8.353 8.353 7.657 0.696 RESID 50 (K): N 117.423 117.423 116.658 0.765 RESID 50 (K): HA 4.216 4.216 4.125 0.091 RESID 50 (K): C 178.510 178.510 177.480 1.030 RESID 50 (K): CA 58.497 58.497 58.201 0.296 RESID 50 (K): CB 33.322 33.322 32.543 0.779 RESID 50 (K): H 7.996 7.996 7.752 0.244 RESID 51 (Q): N 115.137 115.137 116.321 -1.184 RESID 51 (Q): HA 4.481 4.481 4.416 0.065 RESID 51 (Q): C 177.292 177.292 174.214 3.078 RESID 51 (Q): CA 56.007 56.007 56.311 -0.304 RESID 51 (Q): CB 29.940 29.940 31.594 -1.654 RESID 51 (Q): H 8.384 8.384 7.796 0.588 RESID 52 (G): N 109.119 109.119 107.610 1.509 RESID 52 (G): C 174.391 174.391 173.766 0.625 RESID 52 (G): CA 46.560 46.560 44.501 2.059 RESID 52 (G): H 8.218 8.218 8.226 -0.008 RESID 53 (C): N 116.935 116.935 122.465 -5.530 RESID 53 (C): HA 4.485 4.485 4.296 0.189 RESID 53 (C): C 173.989 173.989 175.428 -1.439 RESID 53 (C): CA 58.148 58.148 60.015 -1.867 RESID 53 (C): CB 28.714 28.714 26.757 1.957 RESID 53 (C): H 7.623 7.623 8.426 -0.803 RESID 54 (K): N 120.659 120.659 124.783 -4.124 RESID 54 (K): HA 4.500 4.500 4.452 0.048 RESID 54 (K): C 174.793 174.793 176.421 -1.628 RESID 54 (K): CA 56.326 56.326 58.494 -2.168 RESID 54 (K): CB 33.710 33.710 33.091 0.619 RESID 54 (K): H 8.765 8.765 8.333 0.432 RESID 55 (R): N 117.927 117.927 118.281 -0.354 RESID 55 (R): HA 5.443 5.443 4.974 0.469 RESID 55 (R): C 174.517 174.517 174.536 -0.019 RESID 55 (R): CA 54.589 54.589 54.952 -0.363 RESID 55 (R): CB 33.616 33.616 32.149 1.467 RESID 55 (R): H 7.603 7.603 7.487 0.116 RESID 56 (V): N 122.079 122.079 125.822 -3.743 RESID 56 (V): HA 4.825 4.825 4.328 0.497 RESID 56 (V): C 173.311 173.311 174.512 -1.201 RESID 56 (V): CA 60.285 60.285 61.578 -1.293 RESID 56 (V): CB 34.930 34.930 33.345 1.585 RESID 56 (V): H 8.853 8.853 8.769 0.084 RESID 57 (K): N 125.849 125.849 128.715 -2.866 RESID 57 (K): HA 5.604 5.604 4.712 0.892 RESID 57 (K): C 174.881 174.881 175.320 -0.439 RESID 57 (K): CA 54.738 54.738 55.464 -0.726 RESID 57 (K): CB 35.935 35.935 34.011 1.925 RESID 57 (K): H 8.819 8.819 8.823 -0.004 RESID 58 (I): N 125.213 125.213 126.679 -1.466 RESID 58 (I): HA 5.167 5.167 4.402 0.765 RESID 58 (I): C 174.981 174.981 174.652 0.329 RESID 58 (I): CA 60.596 60.596 61.143 -0.547 RESID 58 (I): CB 40.859 40.859 38.292 2.567 RESID 58 (I): H 9.204 9.204 8.801 0.403 RESID 59 (R): N 124.047 124.047 126.460 -2.413 RESID 59 (R): HA 6.101 6.101 5.342 0.759 RESID 59 (R): C 175.144 175.144 175.215 -0.071 RESID 59 (R): CA 54.091 54.091 54.105 -0.014 RESID 59 (R): CB 36.035 36.035 33.627 2.408 RESID 59 (R): H 9.467 9.467 8.892 0.575 RESID 60 (F): N 113.223 113.223 123.034 -9.811 RESID 60 (F): HA 5.204 5.204 4.884 0.320 RESID 60 (F): C 173.110 173.110 173.065 0.045 RESID 60 (F): CA 56.931 56.931 57.107 -0.176 RESID 60 (F): CB 42.380 42.380 43.904 -1.524 RESID 60 (F): H 8.451 8.451 8.750 -0.299 RESID 61 (E): N 121.333 121.333 125.656 -4.323 RESID 61 (E): HA 4.644 4.644 4.259 0.385 RESID 61 (E): C 177.147 177.147 174.904 2.243 RESID 61 (E): CA 55.965 55.965 56.055 -0.090 RESID 61 (E): CB 30.698 30.698 31.111 -0.413 RESID 61 (E): H 9.572 9.572 8.051 1.521 RESID 62 (K): N 121.311 121.311 124.063 -2.752 RESID 62 (K): HA 4.343 4.343 4.423 -0.080 RESID 62 (K): C 177.398 177.398 176.839 0.559 RESID 62 (K): CA 58.185 58.185 54.871 3.314 RESID 62 (K): CB 32.937 32.937 32.870 0.067 RESID 62 (K): H 8.160 8.160 8.285 -0.125 RESID 63 (K): N 120.742 120.742 118.277 2.465 RESID 63 (K): HA 4.118 4.118 4.428 -0.310 RESID 63 (K): C 177.015 177.015 178.129 -1.114 RESID 63 (K): CA 58.693 58.693 57.525 1.168 RESID 63 (K): CB 31.677 31.677 32.938 -1.261 RESID 63 (K): H 8.028 8.028 7.761 0.267 RESID 64 (G): C 174.039 174.039 173.128 0.911 RESID 64 (G): CA 44.863 44.863 44.973 -0.110 RESID 65 (L): N 119.849 119.849 115.841 4.008 RESID 65 (L): HA 4.624 4.624 4.633 -0.009 RESID 65 (L): C 177.493 177.493 174.103 3.390 RESID 65 (L): CA 54.128 54.128 54.584 -0.456 RESID 65 (L): CB 43.686 43.686 42.959 0.727 RESID 65 (L): H 7.836 7.836 7.286 0.550 RESID 66 (D): N 123.296 123.296 118.401 4.895 RESID 66 (D): HA 4.672 4.672 4.843 -0.171 RESID 66 (D): C 175.471 175.471 176.411 -0.940 RESID 66 (D): CA 52.820 52.820 52.806 0.014 RESID 66 (D): CB 41.017 41.017 43.501 -2.484 RESID 66 (D): H 8.226 8.226 8.366 -0.140 RESID 67 (D): N 118.859 118.859 121.045 -2.186 RESID 67 (D): HA 4.243 4.243 4.320 -0.077 RESID 67 (D): C 178.121 178.121 177.317 0.804 RESID 67 (D): CA 58.473 58.473 56.904 1.569 RESID 67 (D): CB 41.067 41.067 41.009 0.058 RESID 67 (D): H 8.529 8.529 8.760 -0.231 RESID 68 (D): N 119.187 119.187 119.615 -0.428 RESID 68 (D): HA 4.340 4.340 4.388 -0.048 RESID 68 (D): C 177.807 177.807 177.922 -0.115 RESID 68 (D): CA 57.481 57.481 57.318 0.163 RESID 68 (D): CB 41.459 41.459 40.915 0.544 RESID 68 (D): H 8.244 8.244 8.210 0.034 RESID 69 (A): N 122.537 122.537 121.826 0.711 RESID 69 (A): HA 3.628 3.628 4.151 -0.523 RESID 69 (A): C 179.452 179.452 179.519 -0.067 RESID 69 (A): CA 55.016 55.016 54.792 0.224 RESID 69 (A): CB 19.163 19.163 18.367 0.796 RESID 69 (A): H 8.191 8.191 7.454 0.737 RESID 70 (R): N 115.799 115.799 119.347 -3.548 RESID 70 (R): HA 3.723 3.723 4.077 -0.354 RESID 70 (R): C 178.183 178.183 177.929 0.254 RESID 70 (R): CA 60.348 60.348 59.577 0.771 RESID 70 (R): CB 30.612 30.612 30.076 0.536 RESID 70 (R): H 8.419 8.419 7.952 0.467 RESID 71 (K): N 118.170 118.170 118.890 -0.720 RESID 71 (K): HA 3.837 3.837 3.987 -0.150 RESID 71 (K): C 179.891 179.891 178.798 1.093 RESID 71 (K): CA 59.650 59.650 59.300 0.350 RESID 71 (K): CB 32.419 32.419 32.281 0.138 RESID 71 (K): H 7.781 7.781 7.737 0.044 RESID 72 (K): N 119.730 119.730 119.142 0.588 RESID 72 (K): HA 3.736 3.736 3.978 -0.242 RESID 72 (K): C 178.874 178.874 178.890 -0.016 RESID 72 (K): CA 59.573 59.573 59.334 0.239 RESID 72 (K): CB 32.393 32.393 32.367 0.026 RESID 72 (K): H 7.835 7.835 7.805 0.030 RESID 73 (A): N 123.068 123.068 120.787 2.281 RESID 73 (A): HA 3.755 3.755 3.633 0.122 RESID 73 (A): C 178.246 178.246 178.691 -0.445 RESID 73 (A): CA 55.350 55.350 54.578 0.772 RESID 73 (A): CB 17.646 17.646 17.788 -0.142 RESID 73 (A): H 8.343 8.343 7.838 0.505 RESID 74 (K): N 117.936 117.936 119.439 -1.503 RESID 74 (K): HA 3.644 3.644 3.802 -0.158 RESID 74 (K): C 177.694 177.694 178.548 -0.854 RESID 74 (K): CA 60.321 60.321 59.477 0.844 RESID 74 (K): CB 32.675 32.675 32.248 0.426 RESID 74 (K): H 7.934 7.934 7.631 0.303 RESID 75 (K): N 116.863 116.863 119.295 -2.432 RESID 75 (K): HA 3.979 3.979 4.038 -0.059 RESID 75 (K): C 178.884 178.884 178.583 0.301 RESID 75 (K): CA 59.409 59.409 58.629 0.780 RESID 75 (K): CB 32.497 32.497 31.855 0.642 RESID 75 (K): H 7.371 7.371 7.741 -0.370 RESID 76 (W): N 121.108 121.108 121.615 -0.507 RESID 76 (W): HA 4.197 4.197 4.315 -0.118 RESID 76 (W): C 177.618 177.618 178.020 -0.402 RESID 76 (W): CA 61.726 61.726 61.223 0.503 RESID 76 (W): CB 29.993 29.993 28.923 1.070 RESID 76 (W): H 8.156 8.156 7.910 0.246 RESID 77 (A): N 120.099 120.099 120.936 -0.837 RESID 77 (A): HA 4.099 4.099 4.039 0.060 RESID 77 (A): C 179.125 179.125 179.841 -0.716 RESID 77 (A): CA 55.648 55.648 55.044 0.604 RESID 77 (A): CB 18.319 18.319 18.265 0.054 RESID 77 (A): H 8.883 8.883 8.063 0.820 RESID 78 (L): N 116.584 116.584 119.653 -3.069 RESID 78 (L): HA 4.131 4.131 3.888 0.243 RESID 78 (L): C 179.828 179.828 179.232 0.596 RESID 78 (L): CA 57.843 57.843 58.034 -0.191 RESID 78 (L): CB 41.698 41.698 41.796 -0.098 RESID 78 (L): H 8.238 8.238 8.123 0.115 RESID 79 (E): N 121.435 121.435 119.107 2.328 RESID 79 (E): HA 4.103 4.103 3.894 0.209 RESID 79 (E): C 180.004 180.004 179.291 0.713 RESID 79 (E): CA 59.370 59.370 59.353 0.017 RESID 79 (E): CB 29.122 29.122 29.451 -0.329 RESID 79 (E): H 8.296 8.296 7.814 0.482 RESID 80 (V): N 122.863 122.863 120.003 2.860 RESID 80 (V): HA 3.355 3.355 3.377 -0.022 RESID 80 (V): C 177.044 177.044 177.650 -0.606 RESID 80 (V): CA 66.469 66.469 66.732 -0.263 RESID 80 (V): CB 30.698 30.698 30.990 -0.292 RESID 80 (V): H 8.603 8.603 7.794 0.809 RESID 81 (A): N 122.490 122.490 121.721 0.769 RESID 81 (A): HA 3.733 3.733 3.839 -0.106 RESID 81 (A): C 178.529 178.529 179.509 -0.980 RESID 81 (A): CA 55.645 55.645 55.509 0.136 RESID 81 (A): CB 18.415 18.415 18.295 0.120 RESID 81 (A): H 7.684 7.684 7.733 -0.049 RESID 82 (N): N 114.569 114.569 114.884 -0.315 RESID 82 (N): HA 4.378 4.378 4.475 -0.097 RESID 82 (N): C 177.505 177.505 177.399 0.106 RESID 82 (N): CA 56.203 56.203 55.605 0.598 RESID 82 (N): CB 38.834 38.834 38.517 0.317 RESID 82 (N): H 7.752 7.752 8.118 -0.366 RESID 83 (K): N 121.384 121.384 121.601 -0.217 RESID 83 (K): HA 4.094 4.094 4.090 0.004 RESID 83 (K): C 179.037 179.037 178.661 0.376 RESID 83 (K): CA 59.075 59.075 57.990 1.085 RESID 83 (K): CB 32.148 32.148 31.722 0.426 RESID 83 (K): H 8.343 8.343 7.610 0.733 RESID 84 (I): N 120.298 120.298 119.138 1.160 RESID 84 (I): HA 3.485 3.485 3.702 -0.217 RESID 84 (I): C 177.063 177.063 177.617 -0.554 RESID 84 (I): CA 66.188 66.188 65.198 0.990 RESID 84 (I): CB 38.388 38.388 37.851 0.537 RESID 84 (I): H 8.496 8.496 8.012 0.484 RESID 85 (A): HA 3.816 3.816 3.881 -0.065 RESID 85 (A): C 179.891 179.891 179.291 0.600 RESID 85 (A): CA 55.791 55.791 54.962 0.828 RESID 85 (A): CB 18.048 18.048 18.009 0.038 RESID 85 (A): H 7.768 7.768 7.628 0.140 RESID 86 (N): N 116.155 116.155 114.231 1.924 RESID 86 (N): HA 4.535 4.535 4.457 0.078 RESID 86 (N): C 178.423 178.423 176.531 1.892 RESID 86 (N): CA 56.106 56.106 55.605 0.501 RESID 86 (N): CB 38.784 38.784 38.593 0.192 RESID 86 (N): H 8.355 8.355 7.648 0.707 RESID 87 (E): N 120.806 120.806 117.666 3.140 RESID 87 (E): HA 4.176 4.176 4.201 -0.025 RESID 87 (E): C 178.381 178.381 177.771 0.610 RESID 87 (E): CA 58.909 58.909 58.441 0.468 RESID 87 (E): CB 29.652 29.652 30.078 -0.426 RESID 87 (E): H 8.431 8.431 7.707 0.724 RESID 88 (L): N 115.825 115.825 113.587 2.238 RESID 88 (L): HA 4.356 4.356 4.812 -0.456 RESID 88 (L): C 177.442 177.442 177.013 0.429 RESID 88 (L): CA 54.577 54.577 53.610 0.967 RESID 88 (L): CB 43.500 43.500 41.791 1.709 RESID 88 (L): H 7.547 7.547 7.596 -0.049 RESID 89 (G): N 109.579 109.579 109.119 0.460 RESID 89 (G): C 174.321 174.321 174.229 0.092 RESID 89 (G): CA 46.508 46.508 45.176 1.332 RESID 89 (G): H 7.934 7.934 7.942 -0.008 RESID 90 (A): N 120.990 120.990 121.788 -0.798 RESID 90 (A): HA 4.649 4.649 3.786 0.863 RESID 90 (A): C 177.053 177.053 175.286 1.767 RESID 90 (A): CA 51.074 51.074 53.279 -2.205 RESID 90 (A): CB 21.819 21.819 18.228 3.591 RESID 90 (A): H 8.017 8.017 7.447 0.570 RESID 91 (K): N 120.615 120.615 120.379 0.236 RESID 91 (K): HA 4.416 4.416 4.377 0.039 RESID 91 (K): C 175.765 175.765 175.103 0.662 RESID 91 (K): CA 56.179 56.179 56.024 0.155 RESID 91 (K): CB 32.742 32.742 34.304 -1.562 RESID 91 (K): H 8.366 8.366 8.388 -0.022 RESID 92 (Q): N 119.273 119.273 116.481 2.792 RESID 92 (Q): HA 5.161 5.161 4.559 0.602 RESID 92 (Q): C 175.136 175.136 173.327 1.809 RESID 92 (Q): CA 54.110 54.110 55.221 -1.111 RESID 92 (Q): CB 30.681 30.681 32.862 -2.181 RESID 92 (Q): H 8.495 8.495 8.073 0.422 RESID 93 (S): N 117.003 117.003 113.800 3.203 RESID 93 (S): HA 4.781 4.781 4.912 -0.131 RESID 93 (S): C 173.735 173.735 173.346 0.389 RESID 93 (S): CA 57.819 57.819 57.280 0.539 RESID 93 (S): CB 64.648 64.648 66.228 -1.581 RESID 93 (S): H 8.441 8.441 8.311 0.130 RESID 94 (T): HA 4.781 4.781 4.565 0.216 RESID 94 (T): CA 61.111 61.111 61.105 0.006 RESID 94 (T): CB 71.032 71.032 69.491 1.541 RESID 95 (T): N 119.923 119.923 122.039 -2.116 RESID 95 (T): HA 5.098 5.098 4.493 0.605 RESID 95 (T): CA 60.438 60.438 60.651 -0.213 RESID 95 (T): CB 70.780 70.780 69.403 1.377 RESID 95 (T): H 8.762 8.762 8.583 0.179 RESID 96 (T): HA 4.367 4.367 4.528 -0.161 RESID 96 (T): CA 61.740 61.740 61.688 0.053 RESID 96 (T): CB 70.992 70.992 70.249 0.743 RESID 97 (T): N 120.315 120.315 121.183 -0.868 RESID 97 (T): HA 5.363 5.363 4.756 0.607 RESID 97 (T): CA 61.379 61.379 61.750 -0.371 RESID 97 (T): CB 71.216 71.216 69.910 1.306 RESID 97 (T): H 8.999 8.999 8.720 0.279 RESID 98 (D): HA 5.192 5.192 4.889 0.303 RESID 98 (D): C 175.672 175.672 176.702 -1.030 RESID 98 (D): CA 52.593 52.593 52.815 -0.222 RESID 98 (D): CB 41.735 41.735 43.693 -1.958 RESID 99 (G): N 111.919 111.919 109.807 2.112 RESID 99 (G): C 174.049 174.049 174.447 -0.398 RESID 99 (G): CA 45.026 45.026 46.624 -1.598 RESID 99 (G): H 7.817 7.817 8.707 -0.890 RESID 100 (D): HA 4.554 4.554 4.704 -0.150 RESID 100 (D): C 177.518 177.518 175.666 1.852 RESID 100 (D): CA 57.488 57.488 56.240 1.248 RESID 100 (D): CB 41.637 41.637 42.395 -0.758 RESID 101 (T): N 112.835 112.835 115.499 -2.664 RESID 101 (T): HA 4.613 4.613 4.688 -0.075 RESID 101 (T): C 173.003 173.003 173.299 -0.296 RESID 101 (T): CA 60.857 60.857 61.913 -1.056 RESID 101 (T): CB 70.589 70.589 70.954 -0.365 RESID 101 (T): H 7.819 7.819 7.574 0.245 RESID 102 (F): N 126.633 126.633 129.307 -2.674 RESID 102 (F): HA 4.891 4.891 4.512 0.379 RESID 102 (F): C 173.286 173.286 173.703 -0.417 RESID 102 (F): CA 57.173 57.173 57.757 -0.584 RESID 102 (F): CB 40.719 40.719 40.139 0.580 RESID 102 (F): H 8.581 8.581 9.054 -0.473 RESID 103 (E): N 125.528 125.528 129.414 -3.886 RESID 103 (E): HA 5.237 5.237 4.624 0.613 RESID 103 (E): C 173.851 173.851 174.322 -0.471 RESID 103 (E): CA 54.060 54.060 54.738 -0.678 RESID 103 (E): CB 34.318 34.318 31.895 2.423 RESID 103 (E): H 7.986 7.986 8.611 -0.625 RESID 104 (V): N 124.582 124.582 127.328 -2.746 RESID 104 (V): HA 4.644 4.644 4.684 -0.040 RESID 104 (V): C 173.763 173.763 173.911 -0.148 RESID 104 (V): CA 59.963 59.963 60.486 -0.523 RESID 104 (V): CB 34.370 34.370 33.651 0.719 RESID 104 (V): H 9.245 9.245 8.696 0.549 RESID 105 (E): N 127.755 127.755 128.160 -0.405 RESID 105 (E): HA 5.252 5.252 4.532 0.720 RESID 105 (E): C 174.572 174.572 174.855 -0.283 RESID 105 (E): CA 54.359 54.359 54.893 -0.534 RESID 105 (E): CB 32.818 32.818 31.726 1.092 RESID 105 (E): H 9.040 9.040 8.209 0.831 RESID 106 (V): N 127.452 127.452 127.207 0.245 RESID 106 (V): HA 4.768 4.768 4.221 0.546 RESID 106 (V): C 174.692 174.692 174.768 -0.076 RESID 106 (V): CA 60.423 60.423 61.091 -0.668 RESID 106 (V): CB 34.142 34.142 31.619 2.523 RESID 106 (V): H 9.315 9.315 8.861 0.454 RESID 107 (I): N 127.006 127.006 129.842 -2.836 RESID 107 (I): HA 4.617 4.617 4.723 -0.106 RESID 107 (I): C 176.187 176.187 175.179 1.008 RESID 107 (I): CA 60.406 60.406 60.034 0.372 RESID 107 (I): CB 38.521 38.521 37.302 1.219 RESID 107 (I): H 8.814 8.814 8.187 0.627 RESID 108 (L): N 128.313 128.313 129.362 -1.049 RESID 108 (L): HA 4.757 4.757 4.711 0.046 RESID 108 (L): C 176.058 176.058 175.894 0.164 RESID 108 (L): CA 54.124 54.124 53.714 0.410 RESID 108 (L): CB 43.074 43.074 41.744 1.330 RESID 108 (L): H 8.652 8.652 8.358 0.294 RESID 109 (E): HA 4.532 4.532 4.410 0.122 RESID 109 (E): C 175.408 175.408 174.949 0.459 RESID 109 (E): CA 55.361 55.361 56.035 -0.674 RESID 109 (E): CB 30.647 30.647 29.811 0.835 RESID 110 (L): N 125.467 125.467 127.224 -1.757 RESID 110 (L): HA 4.401 4.401 4.691 -0.290 RESID 110 (L): C 176.854 176.854 177.660 -0.806 RESID 110 (L): CA 54.969 54.969 54.258 0.711 RESID 110 (L): CB 42.515 42.515 42.139 0.376 RESID 110 (L): H 8.402 8.402 8.286 0.116 RESID 111 (E): N 121.575 121.575 125.023 -3.448 RESID 111 (E): HA 4.261 4.261 3.979 0.282 RESID 111 (E): CA 56.521 56.521 58.509 -1.988 RESID 111 (E): CB 30.291 30.291 29.856 0.435 RESID 111 (E): H 8.607 8.607 8.933 -0.326 N HA C CA CB H RESID 4 (K): ----- -0.056 0.275 0.715 -0.450 ----- RESID 5 (E): 3.226 -0.229 0.955 1.575 -2.434 0.843 RESID 6 (L): 2.735 0.046 -1.795 -0.556 0.531 -0.230 RESID 7 (R): -3.025 0.216 -0.179 -0.781 2.676 -0.750 RESID 8 (V): 4.272 -0.286 -1.410 1.068 -0.504 0.688 RESID 9 (E): 0.649 0.261 0.287 0.526 -0.027 0.232 RESID 10 (I): 1.688 0.414 -0.163 -1.300 1.448 0.624 RESID 11 (K): -2.922 -0.167 0.829 1.477 -1.867 0.197 RESID 12 (I): -2.478 0.869 1.097 -0.465 -0.359 0.643 RESID 13 (D): 3.077 0.132 0.271 -0.885 0.109 1.289 RESID 14 (C): 0.972 0.388 -0.968 -1.062 0.092 0.382 RESID 15 (G): 1.283 ----- 0.576 1.075 ----- 0.949 RESID 16 (N): ----- -0.088 0.311 0.552 0.174 ----- RESID 17 (D): -2.263 0.059 -0.707 -0.784 0.069 0.119 RESID 18 (D): 5.872 0.388 0.460 -1.152 1.113 -0.349 RESID 19 (K): 0.752 0.119 0.171 0.156 1.171 0.192 RESID 20 (E): -1.249 0.294 -0.047 0.180 1.120 0.523 RESID 21 (T): -3.058 0.006 0.062 0.928 0.616 0.329 RESID 22 (T): 1.291 -0.158 -0.814 1.356 -0.126 -0.119 RESID 23 (Y): 1.299 0.080 -2.367 -0.464 2.155 0.932 RESID 24 (D): -3.287 0.185 -1.929 -0.976 1.408 -0.132 RESID 25 (L): 7.157 -0.633 0.835 -0.920 -2.635 1.190 RESID 26 (Y): 6.023 0.030 1.276 0.128 -2.678 0.331 RESID 27 (F): -4.153 0.338 -0.054 3.457 0.752 -0.324 RESID 28 (S): -4.877 -0.083 -0.229 1.689 -1.471 -0.096 RESID 29 (K): 1.528 0.651 -1.205 -2.864 0.114 -0.848 RESID 30 (A): ----- 0.313 ----- 0.272 1.950 ----- RESID 31 (E): -3.112 0.083 0.961 0.812 -1.029 0.718 RESID 32 (E): 3.536 -0.056 0.692 0.858 -0.066 -0.059 RESID 33 (A): 0.254 -0.141 0.834 1.173 0.266 0.335 RESID 34 (K): 1.523 0.192 0.882 0.524 0.931 0.152 RESID 35 (E): 1.272 0.054 0.492 0.156 0.054 0.314 RESID 36 (L): 1.002 -0.014 -1.680 0.698 0.790 0.605 RESID 37 (L): -0.997 0.219 -0.149 1.042 0.746 -0.374 RESID 38 (K): -2.221 -0.020 -0.280 -0.094 0.316 -0.607 RESID 39 (K): 0.221 0.117 0.205 0.355 0.766 0.087 RESID 40 (V): -0.102 0.084 1.115 -0.021 -0.083 0.913 RESID 41 (A): -0.127 -0.031 -0.813 -0.003 0.543 0.436 RESID 42 (E): -1.125 -0.105 0.256 0.514 0.298 -0.069 RESID 43 (K): 0.093 -0.011 0.439 -0.395 -0.653 0.489 RESID 44 (A): 0.583 0.011 -0.290 0.107 -0.642 0.223 RESID 45 (A): -0.919 0.010 -0.303 0.670 -0.265 0.772 RESID 46 (D): -1.127 -0.087 -0.692 0.520 1.170 -0.113 RESID 47 (K): -1.155 -0.060 -0.286 0.817 0.214 0.256 RESID 48 (I): 0.293 -0.101 0.998 0.681 0.577 0.720 RESID 49 (K): 0.087 -0.012 0.866 0.881 0.405 0.696 RESID 50 (K): 0.765 0.091 1.030 0.296 0.779 0.244 RESID 51 (Q): -1.184 0.065 3.078 -0.304 -1.654 0.588 RESID 52 (G): 1.509 ----- 0.625 2.059 ----- -0.008 RESID 53 (C): -5.530 0.189 -1.439 -1.867 1.957 -0.803 RESID 54 (K): -4.124 0.048 -1.628 -2.168 0.619 0.432 RESID 55 (R): -0.354 0.469 -0.019 -0.363 1.467 0.116 RESID 56 (V): -3.743 0.497 -1.201 -1.293 1.585 0.084 RESID 57 (K): -2.866 0.892 -0.439 -0.726 1.925 -0.004 RESID 58 (I): -1.466 0.765 0.329 -0.547 2.567 0.403 RESID 59 (R): -2.413 0.759 -0.071 -0.014 2.408 0.575 RESID 60 (F): -9.811 0.320 0.045 -0.176 -1.524 -0.299 RESID 61 (E): -4.323 0.385 2.243 -0.090 -0.413 1.521 RESID 62 (K): -2.752 -0.080 0.559 3.314 0.067 -0.125 RESID 63 (K): 2.465 -0.310 -1.114 1.168 -1.261 0.267 RESID 64 (G): ----- ----- 0.911 -0.110 ----- ----- RESID 65 (L): 4.008 -0.009 3.390 -0.456 0.727 0.550 RESID 66 (D): 4.895 -0.171 -0.940 0.014 -2.484 -0.140 RESID 67 (D): -2.186 -0.077 0.804 1.569 0.058 -0.231 RESID 68 (D): -0.428 -0.048 -0.115 0.163 0.544 0.034 RESID 69 (A): 0.711 -0.523 -0.067 0.224 0.796 0.737 RESID 70 (R): -3.548 -0.354 0.254 0.771 0.536 0.467 RESID 71 (K): -0.720 -0.150 1.093 0.350 0.138 0.044 RESID 72 (K): 0.588 -0.242 -0.016 0.239 0.026 0.030 RESID 73 (A): 2.281 0.122 -0.445 0.772 -0.142 0.505 RESID 74 (K): -1.503 -0.158 -0.854 0.844 0.426 0.303 RESID 75 (K): -2.432 -0.059 0.301 0.780 0.642 -0.370 RESID 76 (W): -0.507 -0.118 -0.402 0.503 1.070 0.246 RESID 77 (A): -0.837 0.060 -0.716 0.604 0.054 0.820 RESID 78 (L): -3.069 0.243 0.596 -0.191 -0.098 0.115 RESID 79 (E): 2.328 0.209 0.713 0.017 -0.329 0.482 RESID 80 (V): 2.860 -0.022 -0.606 -0.263 -0.292 0.809 RESID 81 (A): 0.769 -0.106 -0.980 0.136 0.120 -0.049 RESID 82 (N): -0.315 -0.097 0.106 0.598 0.317 -0.366 RESID 83 (K): -0.217 0.004 0.376 1.085 0.426 0.733 RESID 84 (I): 1.160 -0.217 -0.554 0.990 0.537 0.484 RESID 85 (A): ----- -0.065 0.600 0.828 0.038 0.140 RESID 86 (N): 1.924 0.078 1.892 0.501 0.192 0.707 RESID 87 (E): 3.140 -0.025 0.610 0.468 -0.426 0.724 RESID 88 (L): 2.238 -0.456 0.429 0.967 1.709 -0.049 RESID 89 (G): 0.460 ----- 0.092 1.332 ----- -0.008 RESID 90 (A): -0.798 0.863 1.767 -2.205 3.591 0.570 RESID 91 (K): 0.236 0.039 0.662 0.155 -1.562 -0.022 RESID 92 (Q): 2.792 0.602 1.809 -1.111 -2.181 0.422 RESID 93 (S): 3.203 -0.131 0.389 0.539 -1.581 0.130 RESID 94 (T): ----- 0.216 ----- 0.006 1.541 ----- RESID 95 (T): -2.116 0.605 ----- -0.213 1.377 0.179 RESID 96 (T): ----- -0.161 ----- 0.053 0.743 ----- RESID 97 (T): -0.868 0.607 ----- -0.371 1.306 0.279 RESID 98 (D): ----- 0.303 -1.030 -0.222 -1.958 ----- RESID 99 (G): 2.112 ----- -0.398 -1.598 ----- -0.890 RESID 100 (D): ----- -0.150 1.852 1.248 -0.758 ----- RESID 101 (T): -2.664 -0.075 -0.296 -1.056 -0.365 0.245 RESID 102 (F): -2.674 0.379 -0.417 -0.584 0.580 -0.473 RESID 103 (E): -3.886 0.613 -0.471 -0.678 2.423 -0.625 RESID 104 (V): -2.746 -0.040 -0.148 -0.523 0.719 0.549 RESID 105 (E): -0.405 0.720 -0.283 -0.534 1.092 0.831 RESID 106 (V): 0.245 0.546 -0.076 -0.668 2.523 0.454 RESID 107 (I): -2.836 -0.106 1.008 0.372 1.219 0.627 RESID 108 (L): -1.049 0.046 0.164 0.410 1.330 0.294 RESID 109 (E): ----- 0.122 0.459 -0.674 0.835 ----- RESID 110 (L): -1.757 -0.290 -0.806 0.711 0.376 0.116 RESID 111 (E): -3.448 0.282 ----- -1.988 0.435 -0.326 DATA CS_STAT_INFO N RMS: 2.724 ppm Count: 98 Average Difference: 0.269 +/- 2.725 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 104 Average Difference: -0.095 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.975 ppm Count: 102 Average Difference: -0.112 +/- 0.974 ppm DATA CS_STAT_INFO CA RMS: 1.003 ppm Count: 109 Average Difference: -0.137 +/- 0.998 ppm DATA CS_STAT_INFO CB RMS: 1.227 ppm Count: 104 Average Difference: -0.306 +/- 1.194 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 99 Average Difference: -0.244 +/- 0.466 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.120 4.120 4.576 -0.456 RESID 2 (A): CA 52.161 52.161 52.236 -0.075 RESID 2 (A): CB 19.392 19.392 20.333 -0.941 RESID 4 (K): HA 4.378 4.378 3.927 0.451 RESID 4 (K): C 176.563 176.563 176.324 0.239 RESID 4 (K): CA 56.384 56.384 57.795 -1.411 RESID 4 (K): CB 33.156 33.156 32.303 0.853 RESID 5 (E): N 122.511 122.511 117.393 5.118 RESID 5 (E): HA 4.377 4.377 4.272 0.105 RESID 5 (E): C 176.099 176.099 175.702 0.397 RESID 5 (E): CA 56.384 56.384 56.286 0.098 RESID 5 (E): CB 29.803 29.803 29.052 0.751 RESID 5 (E): H 8.601 8.601 8.287 0.315 RESID 6 (L): N 124.063 124.063 123.062 1.001 RESID 6 (L): HA 4.399 4.399 4.556 -0.157 RESID 6 (L): C 175.082 175.082 175.044 0.038 RESID 6 (L): CA 54.725 54.725 54.442 0.283 RESID 6 (L): CB 42.213 42.213 42.505 -0.292 RESID 6 (L): H 8.409 8.409 7.441 0.968 RESID 7 (R): N 122.244 122.244 123.651 -1.407 RESID 7 (R): HA 4.445 4.445 4.421 0.024 RESID 7 (R): C 174.768 174.768 175.178 -0.410 RESID 7 (R): CA 54.690 54.690 55.259 -0.569 RESID 7 (R): CB 32.090 32.090 31.064 1.026 RESID 7 (R): H 8.016 8.016 8.487 -0.471 RESID 8 (V): N 123.767 123.767 125.002 -1.235 RESID 8 (V): HA 4.292 4.292 4.411 -0.119 RESID 8 (V): C 173.562 173.562 174.615 -1.053 RESID 8 (V): CA 60.842 60.842 60.922 -0.081 RESID 8 (V): CB 34.184 34.184 33.023 1.161 RESID 8 (V): H 8.659 8.659 7.876 0.783 RESID 9 (E): N 127.779 127.779 127.510 0.269 RESID 9 (E): HA 4.890 4.890 4.599 0.291 RESID 9 (E): C 175.446 175.446 175.136 0.310 RESID 9 (E): CA 55.483 55.483 54.940 0.543 RESID 9 (E): CB 30.750 30.750 31.049 -0.299 RESID 9 (E): H 8.513 8.513 8.743 -0.230 RESID 10 (I): N 127.770 127.770 126.028 1.742 RESID 10 (I): HA 4.900 4.900 4.474 0.426 RESID 10 (I): C 174.981 174.981 174.955 0.026 RESID 10 (I): CA 58.424 58.424 58.768 -0.344 RESID 10 (I): CB 38.645 38.645 36.882 1.763 RESID 10 (I): H 9.199 9.199 7.727 1.472 RESID 11 (K): N 125.866 125.866 129.108 -3.242 RESID 11 (K): HA 5.438 5.438 4.800 0.638 RESID 11 (K): C 175.835 175.835 174.927 0.908 RESID 11 (K): CA 54.817 54.817 53.748 1.069 RESID 11 (K): CB 35.060 35.060 34.978 0.082 RESID 11 (K): H 9.257 9.257 8.633 0.624 RESID 12 (I): N 121.799 121.799 125.935 -4.136 RESID 12 (I): HA 5.299 5.299 4.344 0.955 RESID 12 (I): C 175.132 175.132 175.660 -0.528 RESID 12 (I): CA 59.134 59.134 59.419 -0.284 RESID 12 (I): CB 39.666 39.666 38.200 1.466 RESID 12 (I): H 9.075 9.075 8.430 0.645 RESID 13 (D): N 129.263 129.263 128.355 0.908 RESID 13 (D): HA 5.209 5.209 5.291 -0.082 RESID 13 (D): C 175.898 175.898 175.000 0.898 RESID 13 (D): CA 52.731 52.731 53.900 -1.169 RESID 13 (D): CB 43.750 43.750 41.931 1.819 RESID 13 (D): H 9.415 9.415 8.530 0.885 RESID 14 (C): N 122.767 122.767 123.730 -0.963 RESID 14 (C): HA 4.932 4.932 4.817 0.115 RESID 14 (C): C 174.228 174.228 176.140 -1.912 RESID 14 (C): CA 58.269 58.269 58.830 -0.561 RESID 14 (C): CB 28.447 28.447 29.627 -1.179 RESID 14 (C): H 9.274 9.274 8.985 0.289 RESID 15 (G): N 110.606 110.606 106.260 4.346 RESID 15 (G): C 173.986 173.986 174.340 -0.354 RESID 15 (G): CA 45.892 45.892 44.926 0.966 RESID 15 (G): H 8.919 8.919 8.147 0.772 RESID 16 (N): HA 4.796 4.796 4.680 0.116 RESID 16 (N): C 175.157 175.157 174.041 1.116 RESID 16 (N): CA 53.181 53.181 53.533 -0.352 RESID 16 (N): CB 38.955 38.955 37.168 1.787 RESID 17 (D): N 118.767 118.767 118.818 -0.051 RESID 17 (D): HA 4.589 4.589 4.752 -0.163 RESID 17 (D): C 175.493 175.493 175.899 -0.406 RESID 17 (D): CA 54.533 54.533 53.650 0.883 RESID 17 (D): CB 40.992 40.992 41.457 -0.465 RESID 17 (D): H 8.409 8.409 8.063 0.346 RESID 18 (D): N 119.912 119.912 119.350 0.562 RESID 18 (D): HA 4.606 4.606 4.260 0.346 RESID 18 (D): C 175.870 175.870 176.214 -0.344 RESID 18 (D): CA 54.242 54.242 56.327 -2.085 RESID 18 (D): CB 41.116 41.116 40.490 0.626 RESID 18 (D): H 8.291 8.291 8.417 -0.126 RESID 19 (K): N 120.828 120.828 119.839 0.989 RESID 19 (K): HA 4.439 4.439 4.103 0.336 RESID 19 (K): C 176.121 176.121 176.231 -0.110 RESID 19 (K): CA 55.646 55.646 57.376 -1.730 RESID 19 (K): CB 33.015 33.015 32.884 0.131 RESID 19 (K): H 8.140 8.140 7.946 0.194 RESID 20 (E): N 123.292 123.292 118.327 4.965 RESID 20 (E): HA 4.540 4.540 4.275 0.265 RESID 20 (E): C 176.413 176.413 175.461 0.952 RESID 20 (E): CA 56.518 56.518 56.214 0.304 RESID 20 (E): CB 30.543 30.543 29.916 0.626 RESID 20 (E): H 8.645 8.645 7.750 0.895 RESID 21 (T): N 119.747 119.747 115.938 3.809 RESID 21 (T): HA 4.517 4.517 4.617 -0.100 RESID 21 (T): C 173.148 173.148 173.444 -0.296 RESID 21 (T): CA 61.989 61.989 61.559 0.430 RESID 21 (T): CB 70.485 70.485 71.279 -0.794 RESID 21 (T): H 8.589 8.589 8.216 0.373 RESID 22 (T): N 119.539 119.539 121.214 -1.675 RESID 22 (T): HA 5.342 5.342 5.121 0.221 RESID 22 (T): C 173.148 173.148 173.839 -0.691 RESID 22 (T): CA 60.977 60.977 61.053 -0.076 RESID 22 (T): CB 70.490 70.490 69.491 0.999 RESID 22 (T): H 8.191 8.191 8.378 -0.187 RESID 23 (Y): N 123.279 123.279 125.229 -1.950 RESID 23 (Y): HA 4.654 4.654 4.831 -0.177 RESID 23 (Y): C 173.400 173.400 174.392 -0.992 RESID 23 (Y): CA 56.982 56.982 55.653 1.329 RESID 23 (Y): CB 42.318 42.318 39.919 2.399 RESID 23 (Y): H 9.268 9.268 7.688 1.580 RESID 24 (D): N 121.837 121.837 124.010 -2.173 RESID 24 (D): HA 4.844 4.844 5.145 -0.301 RESID 24 (D): C 173.400 173.400 175.724 -2.324 RESID 24 (D): CA 53.469 53.469 54.229 -0.760 RESID 24 (D): CB 41.941 41.941 42.453 -0.511 RESID 24 (D): H 8.484 8.484 8.409 0.075 RESID 25 (L): N 126.268 126.268 117.504 8.764 RESID 25 (L): HA 4.100 4.100 4.778 -0.678 RESID 25 (L): C 174.677 174.677 173.652 1.025 RESID 25 (L): CA 52.733 52.733 53.855 -1.122 RESID 25 (L): CB 42.626 42.626 44.496 -1.870 RESID 25 (L): H 8.619 8.619 7.515 1.104 RESID 26 (Y): N 123.695 123.695 116.582 7.113 RESID 26 (Y): HA 4.635 4.635 5.028 -0.393 RESID 26 (Y): C 176.833 176.833 175.160 1.673 RESID 26 (Y): CA 56.282 56.282 56.265 0.017 RESID 26 (Y): CB 38.143 38.143 42.520 -4.377 RESID 26 (Y): H 8.465 8.465 8.161 0.304 RESID 27 (F): N 119.951 119.951 120.498 -0.547 RESID 27 (F): HA 4.786 4.786 4.787 -0.001 RESID 27 (F): C 176.205 176.205 176.369 -0.164 RESID 27 (F): CA 60.136 60.136 55.797 4.338 RESID 27 (F): CB 38.455 38.455 41.247 -2.792 RESID 27 (F): H 7.991 7.991 8.241 -0.250 RESID 28 (S): N 114.987 114.987 118.428 -3.441 RESID 28 (S): HA 4.455 4.455 4.524 -0.069 RESID 28 (S): C 174.517 174.517 174.536 -0.019 RESID 28 (S): CA 59.489 59.489 58.242 1.246 RESID 28 (S): CB 62.828 62.828 63.838 -1.010 RESID 28 (S): H 8.508 8.508 8.602 -0.094 RESID 29 (K): N 123.721 123.721 117.077 6.644 RESID 29 (K): HA 4.653 4.653 3.866 0.787 RESID 29 (K): C 175.954 175.954 174.904 1.050 RESID 29 (K): CA 54.695 54.695 57.175 -2.480 RESID 29 (K): CB 31.548 31.548 29.066 2.482 RESID 29 (K): H 7.723 7.723 8.037 -0.314 RESID 30 (A): HA 4.072 4.072 4.635 -0.563 RESID 30 (A): CA 55.547 55.547 52.068 3.479 RESID 30 (A): CB 18.771 18.771 19.908 -1.137 RESID 31 (E): N 117.703 117.703 119.059 -1.356 RESID 31 (E): HA 4.178 4.178 4.112 0.066 RESID 31 (E): C 179.251 179.251 178.504 0.747 RESID 31 (E): CA 59.596 59.596 59.271 0.325 RESID 31 (E): CB 28.599 28.599 28.833 -0.234 RESID 31 (E): H 9.034 9.034 8.677 0.357 RESID 32 (E): N 121.084 121.084 119.118 1.966 RESID 32 (E): HA 4.185 4.185 4.175 0.010 RESID 32 (E): C 179.251 179.251 178.194 1.057 RESID 32 (E): CA 59.217 59.217 59.144 0.073 RESID 32 (E): CB 29.331 29.331 28.643 0.688 RESID 32 (E): H 8.046 8.046 8.728 -0.682 RESID 33 (A): N 122.906 122.906 123.228 -0.322 RESID 33 (A): HA 4.090 4.090 3.879 0.211 RESID 33 (A): C 180.244 180.244 179.532 0.712 RESID 33 (A): CA 55.519 55.519 55.255 0.264 RESID 33 (A): CB 17.968 17.968 17.944 0.024 RESID 33 (A): H 8.383 8.383 7.810 0.573 RESID 34 (K): N 119.560 119.560 118.061 1.499 RESID 34 (K): HA 4.190 4.190 4.090 0.100 RESID 34 (K): C 179.198 179.198 179.184 0.014 RESID 34 (K): CA 59.481 59.481 59.520 -0.039 RESID 34 (K): CB 32.452 32.452 32.110 0.342 RESID 34 (K): H 7.885 7.885 7.630 0.255 RESID 35 (E): N 121.053 121.053 121.025 0.028 RESID 35 (E): HA 4.181 4.181 4.189 -0.008 RESID 35 (E): C 179.288 179.288 178.934 0.354 RESID 35 (E): CA 59.391 59.391 58.877 0.514 RESID 35 (E): CB 29.344 29.344 29.260 0.084 RESID 35 (E): H 8.042 8.042 7.645 0.397 RESID 36 (L): N 121.053 121.053 120.354 0.699 RESID 36 (L): HA 4.237 4.237 4.331 -0.094 RESID 36 (L): C 177.982 177.982 179.413 -1.431 RESID 36 (L): CA 57.737 57.737 57.439 0.298 RESID 36 (L): CB 41.941 41.941 41.183 0.758 RESID 36 (L): H 8.434 8.434 8.351 0.083 RESID 37 (L): N 120.035 120.035 121.386 -1.351 RESID 37 (L): HA 3.616 3.616 3.753 -0.137 RESID 37 (L): C 178.070 178.070 178.364 -0.294 RESID 37 (L): CA 59.549 59.549 58.787 0.762 RESID 37 (L): CB 42.148 42.148 41.658 0.490 RESID 37 (L): H 7.883 7.883 8.359 -0.476 RESID 38 (K): N 116.604 116.604 118.727 -2.123 RESID 38 (K): HA 3.796 3.796 3.873 -0.077 RESID 38 (K): C 178.246 178.246 178.973 -0.727 RESID 38 (K): CA 59.515 59.515 60.048 -0.533 RESID 38 (K): CB 32.595 32.595 32.193 0.402 RESID 38 (K): H 7.102 7.102 7.768 -0.666 RESID 39 (K): N 118.823 118.823 119.729 -0.906 RESID 39 (K): HA 4.155 4.155 4.191 -0.036 RESID 39 (K): C 179.464 179.464 179.332 0.132 RESID 39 (K): CA 59.126 59.126 59.461 -0.335 RESID 39 (K): CB 32.694 32.694 32.484 0.210 RESID 39 (K): H 7.752 7.752 7.661 0.091 RESID 40 (V): N 119.336 119.336 119.762 -0.426 RESID 40 (V): HA 3.353 3.353 3.963 -0.610 RESID 40 (V): C 178.612 178.612 178.081 0.531 RESID 40 (V): CA 66.336 66.336 66.557 -0.221 RESID 40 (V): CB 31.152 31.152 31.723 -0.571 RESID 40 (V): H 8.925 8.925 8.312 0.613 RESID 41 (A): N 120.709 120.709 121.807 -1.098 RESID 41 (A): HA 3.895 3.895 3.995 -0.100 RESID 41 (A): C 179.163 179.163 179.834 -0.671 RESID 41 (A): CA 55.025 55.025 55.077 -0.052 RESID 41 (A): CB 18.695 18.695 18.234 0.461 RESID 41 (A): H 8.001 8.001 7.922 0.079 RESID 42 (E): N 117.330 117.330 118.616 -1.286 RESID 42 (E): HA 3.936 3.936 4.046 -0.110 RESID 42 (E): C 179.452 179.452 179.167 0.285 RESID 42 (E): CA 59.611 59.611 59.290 0.321 RESID 42 (E): CB 29.739 29.739 29.699 0.040 RESID 42 (E): H 8.197 8.197 8.001 0.196 RESID 43 (K): N 119.586 119.586 118.599 0.987 RESID 43 (K): HA 4.198 4.198 4.505 -0.307 RESID 43 (K): C 179.595 179.595 179.030 0.565 RESID 43 (K): CA 58.769 58.769 57.298 1.470 RESID 43 (K): CB 32.071 32.071 31.873 0.198 RESID 43 (K): H 8.119 8.119 8.129 -0.010 RESID 44 (A): N 121.948 121.948 120.892 1.056 RESID 44 (A): HA 4.266 4.266 4.227 0.039 RESID 44 (A): C 178.937 178.937 178.785 0.152 RESID 44 (A): CA 54.990 54.990 54.740 0.250 RESID 44 (A): CB 17.801 17.801 18.265 -0.464 RESID 44 (A): H 8.396 8.396 8.225 0.171 RESID 45 (A): N 118.814 118.814 121.019 -2.205 RESID 45 (A): HA 3.957 3.957 4.016 -0.059 RESID 45 (A): C 178.887 178.887 179.519 -0.632 RESID 45 (A): CA 55.568 55.568 54.896 0.672 RESID 45 (A): CB 18.027 18.027 18.132 -0.105 RESID 45 (A): H 8.519 8.519 7.668 0.851 RESID 46 (D): N 116.930 116.930 118.987 -2.057 RESID 46 (D): HA 4.399 4.399 4.357 0.042 RESID 46 (D): C 178.020 178.020 178.515 -0.495 RESID 46 (D): CA 57.640 57.640 57.721 -0.081 RESID 46 (D): CB 41.836 41.836 40.538 1.298 RESID 46 (D): H 7.852 7.852 8.070 -0.218 RESID 47 (K): N 119.467 119.467 118.323 1.144 RESID 47 (K): HA 4.093 4.093 4.165 -0.072 RESID 47 (K): C 178.924 178.924 178.472 0.452 RESID 47 (K): CA 59.672 59.672 58.394 1.278 RESID 47 (K): CB 32.511 32.511 31.924 0.587 RESID 47 (K): H 7.692 7.692 7.360 0.332 RESID 48 (I): N 119.929 119.929 117.890 2.039 RESID 48 (I): HA 3.740 3.740 3.933 -0.193 RESID 48 (I): C 179.025 179.025 177.387 1.638 RESID 48 (I): CA 64.978 64.978 63.287 1.691 RESID 48 (I): CB 38.292 38.292 37.234 1.058 RESID 48 (I): H 8.585 8.585 7.767 0.818 RESID 49 (K): N 119.534 119.534 118.705 0.829 RESID 49 (K): HA 4.017 4.017 4.133 -0.116 RESID 49 (K): C 179.025 179.025 178.528 0.497 RESID 49 (K): CA 59.647 59.647 58.387 1.260 RESID 49 (K): CB 32.601 32.601 32.733 -0.132 RESID 49 (K): H 8.353 8.353 7.882 0.471 RESID 50 (K): N 117.423 117.423 116.765 0.658 RESID 50 (K): HA 4.216 4.216 4.090 0.126 RESID 50 (K): C 178.510 178.510 177.880 0.630 RESID 50 (K): CA 58.497 58.497 58.389 0.108 RESID 50 (K): CB 33.322 33.322 32.510 0.812 RESID 50 (K): H 7.996 7.996 7.830 0.166 RESID 51 (Q): N 115.137 115.137 115.095 0.042 RESID 51 (Q): HA 4.481 4.481 4.228 0.253 RESID 51 (Q): C 177.292 177.292 173.984 3.308 RESID 51 (Q): CA 56.007 56.007 55.828 0.179 RESID 51 (Q): CB 29.940 29.940 31.817 -1.877 RESID 51 (Q): H 8.384 8.384 7.539 0.845 RESID 52 (G): N 109.119 109.119 107.112 2.007 RESID 52 (G): C 174.391 174.391 173.740 0.651 RESID 52 (G): CA 46.560 46.560 44.904 1.656 RESID 52 (G): H 8.218 8.218 7.542 0.676 RESID 53 (C): N 116.935 116.935 125.712 -8.777 RESID 53 (C): HA 4.485 4.485 4.413 0.072 RESID 53 (C): C 173.989 173.989 175.224 -1.235 RESID 53 (C): CA 58.148 58.148 57.583 0.565 RESID 53 (C): CB 28.714 28.714 26.241 2.473 RESID 53 (C): H 7.623 7.623 9.017 -1.394 RESID 54 (K): N 120.659 120.659 125.340 -4.681 RESID 54 (K): HA 4.500 4.500 4.553 -0.053 RESID 54 (K): C 174.793 174.793 176.576 -1.783 RESID 54 (K): CA 56.326 56.326 57.299 -0.973 RESID 54 (K): CB 33.710 33.710 32.541 1.169 RESID 54 (K): H 8.765 8.765 7.996 0.769 RESID 55 (R): N 117.927 117.927 119.050 -1.123 RESID 55 (R): HA 5.443 5.443 4.720 0.723 RESID 55 (R): C 174.517 174.517 173.146 1.371 RESID 55 (R): CA 54.589 54.589 55.940 -1.351 RESID 55 (R): CB 33.616 33.616 33.645 -0.029 RESID 55 (R): H 7.603 7.603 7.821 -0.218 RESID 56 (V): N 122.079 122.079 127.396 -5.317 RESID 56 (V): HA 4.825 4.825 4.332 0.493 RESID 56 (V): C 173.311 173.311 174.641 -1.330 RESID 56 (V): CA 60.285 60.285 61.771 -1.486 RESID 56 (V): CB 34.930 34.930 33.117 1.813 RESID 56 (V): H 8.853 8.853 8.942 -0.089 RESID 57 (K): N 125.849 125.849 128.369 -2.520 RESID 57 (K): HA 5.604 5.604 4.596 1.008 RESID 57 (K): C 174.881 174.881 175.265 -0.384 RESID 57 (K): CA 54.738 54.738 55.573 -0.835 RESID 57 (K): CB 35.935 35.935 33.955 1.980 RESID 57 (K): H 8.819 8.819 8.829 -0.010 RESID 58 (I): N 125.213 125.213 126.226 -1.013 RESID 58 (I): HA 5.167 5.167 4.408 0.759 RESID 58 (I): C 174.981 174.981 174.687 0.294 RESID 58 (I): CA 60.596 60.596 60.917 -0.321 RESID 58 (I): CB 40.859 40.859 38.583 2.276 RESID 58 (I): H 9.204 9.204 8.655 0.549 RESID 59 (R): N 124.047 124.047 127.377 -3.330 RESID 59 (R): HA 6.101 6.101 5.818 0.283 RESID 59 (R): C 175.144 175.144 175.021 0.123 RESID 59 (R): CA 54.091 54.091 54.407 -0.316 RESID 59 (R): CB 36.035 36.035 33.299 2.736 RESID 59 (R): H 9.467 9.467 8.462 1.005 RESID 60 (F): N 113.223 113.223 124.146 -10.923 RESID 60 (F): HA 5.204 5.204 4.956 0.248 RESID 60 (F): C 173.110 173.110 173.427 -0.317 RESID 60 (F): CA 56.931 56.931 56.113 0.818 RESID 60 (F): CB 42.380 42.380 43.722 -1.342 RESID 60 (F): H 8.451 8.451 8.881 -0.430 RESID 61 (E): N 121.333 121.333 123.352 -2.019 RESID 61 (E): HA 4.644 4.644 4.322 0.322 RESID 61 (E): C 177.147 177.147 175.273 1.874 RESID 61 (E): CA 55.965 55.965 55.962 0.002 RESID 61 (E): CB 30.698 30.698 30.665 0.033 RESID 61 (E): H 9.572 9.572 7.896 1.676 RESID 62 (K): N 121.311 121.311 120.807 0.504 RESID 62 (K): HA 4.343 4.343 4.481 -0.138 RESID 62 (K): C 177.398 177.398 176.828 0.570 RESID 62 (K): CA 58.185 58.185 53.244 4.941 RESID 62 (K): CB 32.937 32.937 34.749 -1.812 RESID 62 (K): H 8.160 8.160 8.163 -0.003 RESID 63 (K): N 120.742 120.742 119.214 1.528 RESID 63 (K): HA 4.118 4.118 3.945 0.173 RESID 63 (K): C 177.015 177.015 176.933 0.082 RESID 63 (K): CA 58.693 58.693 58.205 0.488 RESID 63 (K): CB 31.677 31.677 31.073 0.604 RESID 63 (K): H 8.028 8.028 8.907 -0.879 RESID 64 (G): C 174.039 174.039 174.532 -0.493 RESID 64 (G): CA 44.863 44.863 45.497 -0.634 RESID 65 (L): N 119.849 119.849 117.337 2.512 RESID 65 (L): HA 4.624 4.624 4.782 -0.158 RESID 65 (L): C 177.493 177.493 176.196 1.297 RESID 65 (L): CA 54.128 54.128 52.403 1.725 RESID 65 (L): CB 43.686 43.686 43.097 0.589 RESID 65 (L): H 7.836 7.836 7.320 0.516 RESID 66 (D): N 123.296 123.296 118.809 4.487 RESID 66 (D): HA 4.672 4.672 4.555 0.117 RESID 66 (D): C 175.471 175.471 176.953 -1.482 RESID 66 (D): CA 52.820 52.820 54.339 -1.518 RESID 66 (D): CB 41.017 41.017 42.691 -1.674 RESID 66 (D): H 8.226 8.226 8.334 -0.107 RESID 67 (D): N 118.859 118.859 121.163 -2.304 RESID 67 (D): HA 4.243 4.243 4.388 -0.145 RESID 67 (D): C 178.121 178.121 177.681 0.440 RESID 67 (D): CA 58.473 58.473 56.822 1.651 RESID 67 (D): CB 41.067 41.067 41.117 -0.050 RESID 67 (D): H 8.529 8.529 8.696 -0.167 RESID 68 (D): N 119.187 119.187 119.644 -0.457 RESID 68 (D): HA 4.340 4.340 4.496 -0.156 RESID 68 (D): C 177.807 177.807 177.751 0.056 RESID 68 (D): CA 57.481 57.481 56.910 0.571 RESID 68 (D): CB 41.459 41.459 40.927 0.532 RESID 68 (D): H 8.244 8.244 8.357 -0.113 RESID 69 (A): N 122.537 122.537 122.029 0.508 RESID 69 (A): HA 3.628 3.628 4.035 -0.407 RESID 69 (A): C 179.452 179.452 179.344 0.108 RESID 69 (A): CA 55.016 55.016 54.804 0.211 RESID 69 (A): CB 19.163 19.163 18.506 0.657 RESID 69 (A): H 8.191 8.191 7.930 0.261 RESID 70 (R): N 115.799 115.799 118.659 -2.860 RESID 70 (R): HA 3.723 3.723 4.000 -0.277 RESID 70 (R): C 178.183 178.183 178.246 -0.063 RESID 70 (R): CA 60.348 60.348 59.578 0.770 RESID 70 (R): CB 30.612 30.612 30.119 0.493 RESID 70 (R): H 8.419 8.419 8.080 0.339 RESID 71 (K): N 118.170 118.170 119.572 -1.402 RESID 71 (K): HA 3.837 3.837 4.108 -0.271 RESID 71 (K): C 179.891 179.891 178.743 1.148 RESID 71 (K): CA 59.650 59.650 59.422 0.228 RESID 71 (K): CB 32.419 32.419 32.317 0.102 RESID 71 (K): H 7.781 7.781 7.469 0.312 RESID 72 (K): N 119.730 119.730 118.259 1.471 RESID 72 (K): HA 3.736 3.736 4.072 -0.336 RESID 72 (K): C 178.874 178.874 179.117 -0.243 RESID 72 (K): CA 59.573 59.573 58.630 0.943 RESID 72 (K): CB 32.393 32.393 31.911 0.482 RESID 72 (K): H 7.835 7.835 8.127 -0.292 RESID 73 (A): N 123.068 123.068 122.081 0.987 RESID 73 (A): HA 3.755 3.755 3.861 -0.106 RESID 73 (A): C 178.246 178.246 179.079 -0.833 RESID 73 (A): CA 55.350 55.350 55.162 0.188 RESID 73 (A): CB 17.646 17.646 18.067 -0.421 RESID 73 (A): H 8.343 8.343 8.020 0.323 RESID 74 (K): N 117.936 117.936 118.682 -0.746 RESID 74 (K): HA 3.644 3.644 4.446 -0.802 RESID 74 (K): C 177.694 177.694 179.253 -1.559 RESID 74 (K): CA 60.321 60.321 59.580 0.741 RESID 74 (K): CB 32.675 32.675 32.495 0.180 RESID 74 (K): H 7.934 7.934 7.537 0.397 RESID 75 (K): N 116.863 116.863 118.844 -1.981 RESID 75 (K): HA 3.979 3.979 4.114 -0.135 RESID 75 (K): C 178.884 178.884 178.460 0.424 RESID 75 (K): CA 59.409 59.409 59.563 -0.154 RESID 75 (K): CB 32.497 32.497 32.353 0.144 RESID 75 (K): H 7.371 7.371 8.146 -0.775 RESID 76 (W): N 121.108 121.108 121.589 -0.481 RESID 76 (W): HA 4.197 4.197 4.075 0.122 RESID 76 (W): C 177.618 177.618 177.739 -0.121 RESID 76 (W): CA 61.726 61.726 61.511 0.215 RESID 76 (W): CB 29.993 29.993 29.150 0.843 RESID 76 (W): H 8.156 8.156 7.803 0.353 RESID 77 (A): N 120.099 120.099 120.465 -0.366 RESID 77 (A): HA 4.099 4.099 3.910 0.189 RESID 77 (A): C 179.125 179.125 179.601 -0.476 RESID 77 (A): CA 55.648 55.648 55.201 0.447 RESID 77 (A): CB 18.319 18.319 18.623 -0.304 RESID 77 (A): H 8.883 8.883 8.113 0.770 RESID 78 (L): N 116.584 116.584 119.246 -2.662 RESID 78 (L): HA 4.131 4.131 4.002 0.129 RESID 78 (L): C 179.828 179.828 179.336 0.492 RESID 78 (L): CA 57.843 57.843 57.399 0.444 RESID 78 (L): CB 41.698 41.698 41.760 -0.062 RESID 78 (L): H 8.238 8.238 7.596 0.642 RESID 79 (E): N 121.435 121.435 118.805 2.630 RESID 79 (E): HA 4.103 4.103 4.012 0.091 RESID 79 (E): C 180.004 180.004 179.544 0.460 RESID 79 (E): CA 59.370 59.370 58.988 0.382 RESID 79 (E): CB 29.122 29.122 29.102 0.020 RESID 79 (E): H 8.296 8.296 8.025 0.271 RESID 80 (V): N 122.863 122.863 120.202 2.661 RESID 80 (V): HA 3.355 3.355 3.414 -0.059 RESID 80 (V): C 177.044 177.044 177.700 -0.656 RESID 80 (V): CA 66.469 66.469 66.308 0.161 RESID 80 (V): CB 30.698 30.698 31.127 -0.429 RESID 80 (V): H 8.603 8.603 7.957 0.646 RESID 81 (A): N 122.490 122.490 121.314 1.176 RESID 81 (A): HA 3.733 3.733 3.892 -0.159 RESID 81 (A): C 178.529 178.529 179.675 -1.146 RESID 81 (A): CA 55.645 55.645 55.332 0.313 RESID 81 (A): CB 18.415 18.415 18.137 0.278 RESID 81 (A): H 7.684 7.684 7.715 -0.031 RESID 82 (N): N 114.569 114.569 115.252 -0.683 RESID 82 (N): HA 4.378 4.378 4.481 -0.103 RESID 82 (N): C 177.505 177.505 177.502 0.003 RESID 82 (N): CA 56.203 56.203 55.957 0.246 RESID 82 (N): CB 38.834 38.834 38.343 0.491 RESID 82 (N): H 7.752 7.752 8.406 -0.654 RESID 83 (K): N 121.384 121.384 122.005 -0.621 RESID 83 (K): HA 4.094 4.094 4.094 0.000 RESID 83 (K): C 179.037 179.037 178.722 0.315 RESID 83 (K): CA 59.075 59.075 58.902 0.173 RESID 83 (K): CB 32.148 32.148 32.249 -0.101 RESID 83 (K): H 8.343 8.343 7.595 0.748 RESID 84 (I): N 120.298 120.298 118.543 1.755 RESID 84 (I): HA 3.485 3.485 3.741 -0.256 RESID 84 (I): C 177.063 177.063 177.864 -0.801 RESID 84 (I): CA 66.188 66.188 65.107 1.081 RESID 84 (I): CB 38.388 38.388 37.642 0.746 RESID 84 (I): H 8.496 8.496 7.657 0.839 RESID 85 (A): HA 3.816 3.816 3.976 -0.160 RESID 85 (A): C 179.891 179.891 179.389 0.502 RESID 85 (A): CA 55.791 55.791 55.227 0.564 RESID 85 (A): CB 18.048 18.048 17.993 0.055 RESID 85 (A): H 7.768 7.768 8.135 -0.367 RESID 86 (N): N 116.155 116.155 116.297 -0.142 RESID 86 (N): HA 4.535 4.535 4.501 0.034 RESID 86 (N): C 178.423 178.423 176.975 1.448 RESID 86 (N): CA 56.106 56.106 55.658 0.448 RESID 86 (N): CB 38.784 38.784 38.499 0.284 RESID 86 (N): H 8.355 8.355 7.893 0.462 RESID 87 (E): N 120.806 120.806 119.838 0.968 RESID 87 (E): HA 4.176 4.176 4.123 0.053 RESID 87 (E): C 178.381 178.381 178.143 0.238 RESID 87 (E): CA 58.909 58.909 58.732 0.177 RESID 87 (E): CB 29.652 29.652 30.004 -0.352 RESID 87 (E): H 8.431 8.431 7.977 0.454 RESID 88 (L): N 115.825 115.825 116.890 -1.065 RESID 88 (L): HA 4.356 4.356 4.417 -0.061 RESID 88 (L): C 177.442 177.442 177.409 0.033 RESID 88 (L): CA 54.577 54.577 55.537 -0.960 RESID 88 (L): CB 43.500 43.500 42.757 0.743 RESID 88 (L): H 7.547 7.547 7.789 -0.242 RESID 89 (G): N 109.579 109.579 107.708 1.871 RESID 89 (G): C 174.321 174.321 173.237 1.084 RESID 89 (G): CA 46.508 46.508 44.967 1.541 RESID 89 (G): H 7.934 7.934 7.855 0.079 RESID 90 (A): N 120.990 120.990 122.958 -1.968 RESID 90 (A): HA 4.649 4.649 4.667 -0.018 RESID 90 (A): C 177.053 177.053 175.665 1.388 RESID 90 (A): CA 51.074 51.074 50.851 0.223 RESID 90 (A): CB 21.819 21.819 21.496 0.323 RESID 90 (A): H 8.017 8.017 7.747 0.270 RESID 91 (K): N 120.615 120.615 119.394 1.221 RESID 91 (K): HA 4.416 4.416 4.332 0.084 RESID 91 (K): C 175.765 175.765 176.762 -0.997 RESID 91 (K): CA 56.179 56.179 56.492 -0.313 RESID 91 (K): CB 32.742 32.742 32.916 -0.174 RESID 91 (K): H 8.366 8.366 8.271 0.095 RESID 92 (Q): N 119.273 119.273 118.099 1.174 RESID 92 (Q): HA 5.161 5.161 4.532 0.629 RESID 92 (Q): C 175.136 175.136 175.533 -0.397 RESID 92 (Q): CA 54.110 54.110 55.545 -1.435 RESID 92 (Q): CB 30.681 30.681 30.637 0.044 RESID 92 (Q): H 8.495 8.495 8.382 0.113 RESID 93 (S): N 117.003 117.003 113.644 3.359 RESID 93 (S): HA 4.781 4.781 5.097 -0.316 RESID 93 (S): C 173.735 173.735 174.100 -0.365 RESID 93 (S): CA 57.819 57.819 56.560 1.258 RESID 93 (S): CB 64.648 64.648 65.207 -0.558 RESID 93 (S): H 8.441 8.441 8.196 0.245 RESID 94 (T): HA 4.781 4.781 4.548 0.233 RESID 94 (T): CA 61.111 61.111 61.462 -0.351 RESID 94 (T): CB 71.032 71.032 69.748 1.284 RESID 95 (T): N 119.923 119.923 122.487 -2.564 RESID 95 (T): HA 5.098 5.098 4.477 0.621 RESID 95 (T): CA 60.438 60.438 61.037 -0.599 RESID 95 (T): CB 70.780 70.780 69.779 1.001 RESID 95 (T): H 8.762 8.762 8.297 0.465 RESID 96 (T): HA 4.367 4.367 4.590 -0.223 RESID 96 (T): CA 61.740 61.740 61.675 0.065 RESID 96 (T): CB 70.992 70.992 69.944 1.048 RESID 97 (T): N 120.315 120.315 119.564 0.751 RESID 97 (T): HA 5.363 5.363 4.638 0.725 RESID 97 (T): CA 61.379 61.379 61.028 0.351 RESID 97 (T): CB 71.216 71.216 70.110 1.106 RESID 97 (T): H 8.999 8.999 8.500 0.499 RESID 98 (D): HA 5.192 5.192 4.347 0.845 RESID 98 (D): C 175.672 175.672 177.367 -1.695 RESID 98 (D): CA 52.593 52.593 56.303 -3.710 RESID 98 (D): CB 41.735 41.735 41.056 0.679 RESID 99 (G): N 111.919 111.919 106.985 4.934 RESID 99 (G): C 174.049 174.049 173.888 0.161 RESID 99 (G): CA 45.026 45.026 46.108 -1.082 RESID 99 (G): H 7.817 7.817 8.641 -0.824 RESID 100 (D): HA 4.554 4.554 4.732 -0.178 RESID 100 (D): C 177.518 177.518 175.057 2.461 RESID 100 (D): CA 57.488 57.488 54.591 2.897 RESID 100 (D): CB 41.637 41.637 42.806 -1.169 RESID 101 (T): N 112.835 112.835 115.358 -2.523 RESID 101 (T): HA 4.613 4.613 4.648 -0.035 RESID 101 (T): C 173.003 173.003 173.249 -0.246 RESID 101 (T): CA 60.857 60.857 61.374 -0.517 RESID 101 (T): CB 70.589 70.589 71.188 -0.599 RESID 101 (T): H 7.819 7.819 7.945 -0.126 RESID 102 (F): N 126.633 126.633 125.595 1.038 RESID 102 (F): HA 4.891 4.891 4.817 0.074 RESID 102 (F): C 173.286 173.286 173.647 -0.361 RESID 102 (F): CA 57.173 57.173 57.199 -0.026 RESID 102 (F): CB 40.719 40.719 40.610 0.109 RESID 102 (F): H 8.581 8.581 8.900 -0.319 RESID 103 (E): N 125.528 125.528 129.716 -4.188 RESID 103 (E): HA 5.237 5.237 5.160 0.077 RESID 103 (E): C 173.851 173.851 174.516 -0.665 RESID 103 (E): CA 54.060 54.060 54.430 -0.370 RESID 103 (E): CB 34.318 34.318 32.218 2.100 RESID 103 (E): H 7.986 7.986 8.750 -0.764 RESID 104 (V): N 124.582 124.582 128.068 -3.486 RESID 104 (V): HA 4.644 4.644 4.648 -0.004 RESID 104 (V): C 173.763 173.763 174.784 -1.021 RESID 104 (V): CA 59.963 59.963 60.811 -0.848 RESID 104 (V): CB 34.370 34.370 33.618 0.752 RESID 104 (V): H 9.245 9.245 8.792 0.453 RESID 105 (E): N 127.755 127.755 129.086 -1.331 RESID 105 (E): HA 5.252 5.252 4.850 0.402 RESID 105 (E): C 174.572 174.572 175.659 -1.087 RESID 105 (E): CA 54.359 54.359 55.148 -0.789 RESID 105 (E): CB 32.818 32.818 30.872 1.946 RESID 105 (E): H 9.040 9.040 8.342 0.698 RESID 106 (V): N 127.452 127.452 126.235 1.217 RESID 106 (V): HA 4.768 4.768 4.128 0.640 RESID 106 (V): C 174.692 174.692 175.219 -0.527 RESID 106 (V): CA 60.423 60.423 62.310 -1.887 RESID 106 (V): CB 34.142 34.142 31.435 2.707 RESID 106 (V): H 9.315 9.315 9.064 0.251 RESID 107 (I): N 127.006 127.006 129.269 -2.263 RESID 107 (I): HA 4.617 4.617 4.392 0.225 RESID 107 (I): C 176.187 176.187 174.977 1.210 RESID 107 (I): CA 60.406 60.406 60.697 -0.291 RESID 107 (I): CB 38.521 38.521 37.532 0.989 RESID 107 (I): H 8.814 8.814 7.861 0.953 RESID 108 (L): N 128.313 128.313 128.980 -0.667 RESID 108 (L): HA 4.757 4.757 4.596 0.161 RESID 108 (L): C 176.058 176.058 176.161 -0.103 RESID 108 (L): CA 54.124 54.124 53.520 0.604 RESID 108 (L): CB 43.074 43.074 41.699 1.375 RESID 108 (L): H 8.652 8.652 8.122 0.530 RESID 109 (E): HA 4.532 4.532 4.360 0.172 RESID 109 (E): C 175.408 175.408 176.284 -0.876 RESID 109 (E): CA 55.361 55.361 55.691 -0.330 RESID 109 (E): CB 30.647 30.647 29.201 1.446 RESID 110 (L): N 125.467 125.467 127.369 -1.902 RESID 110 (L): HA 4.401 4.401 4.585 -0.184 RESID 110 (L): C 176.854 176.854 177.389 -0.535 RESID 110 (L): CA 54.969 54.969 53.071 1.898 RESID 110 (L): CB 42.515 42.515 38.849 3.666 RESID 110 (L): H 8.402 8.402 8.019 0.383 RESID 111 (E): N 121.575 121.575 122.272 -0.697 RESID 111 (E): HA 4.261 4.261 4.183 0.079 RESID 111 (E): CA 56.521 56.521 57.734 -1.213 RESID 111 (E): CB 30.291 30.291 28.759 1.532 RESID 111 (E): H 8.607 8.607 7.939 0.668 N HA C CA CB H RESID 4 (K): ----- 0.451 0.239 -1.411 0.853 ----- RESID 5 (E): 5.118 0.105 0.397 0.098 0.751 0.315 RESID 6 (L): 1.001 -0.157 0.038 0.283 -0.292 0.968 RESID 7 (R): -1.407 0.024 -0.410 -0.569 1.026 -0.471 RESID 8 (V): -1.235 -0.119 -1.053 -0.081 1.161 0.783 RESID 9 (E): 0.269 0.291 0.310 0.543 -0.299 -0.230 RESID 10 (I): 1.742 0.426 0.026 -0.344 1.763 1.472 RESID 11 (K): -3.242 0.638 0.908 1.069 0.082 0.624 RESID 12 (I): -4.136 0.955 -0.528 -0.284 1.466 0.645 RESID 13 (D): 0.908 -0.082 0.898 -1.169 1.819 0.885 RESID 14 (C): -0.963 0.115 -1.912 -0.561 -1.179 0.289 RESID 15 (G): 4.346 ----- -0.354 0.966 ----- 0.772 RESID 16 (N): ----- 0.116 1.116 -0.352 1.787 ----- RESID 17 (D): -0.051 -0.163 -0.406 0.883 -0.465 0.346 RESID 18 (D): 0.562 0.346 -0.344 -2.085 0.626 -0.126 RESID 19 (K): 0.989 0.336 -0.110 -1.730 0.131 0.194 RESID 20 (E): 4.965 0.265 0.952 0.304 0.626 0.895 RESID 21 (T): 3.809 -0.100 -0.296 0.430 -0.794 0.373 RESID 22 (T): -1.675 0.221 -0.691 -0.076 0.999 -0.187 RESID 23 (Y): -1.950 -0.177 -0.992 1.329 2.399 1.580 RESID 24 (D): -2.173 -0.301 -2.324 -0.760 -0.511 0.075 RESID 25 (L): 8.764 -0.678 1.025 -1.122 -1.870 1.104 RESID 26 (Y): 7.113 -0.393 1.673 0.017 -4.377 0.304 RESID 27 (F): -0.547 -0.001 -0.164 4.338 -2.792 -0.250 RESID 28 (S): -3.441 -0.069 -0.019 1.246 -1.010 -0.094 RESID 29 (K): 6.644 0.787 1.050 -2.480 2.482 -0.314 RESID 30 (A): ----- -0.563 ----- 3.479 -1.137 ----- RESID 31 (E): -1.356 0.066 0.747 0.325 -0.234 0.357 RESID 32 (E): 1.966 0.010 1.057 0.073 0.688 -0.682 RESID 33 (A): -0.322 0.211 0.712 0.264 0.024 0.573 RESID 34 (K): 1.499 0.100 0.014 -0.039 0.342 0.255 RESID 35 (E): 0.028 -0.008 0.354 0.514 0.084 0.397 RESID 36 (L): 0.699 -0.094 -1.431 0.298 0.758 0.083 RESID 37 (L): -1.351 -0.137 -0.294 0.762 0.490 -0.476 RESID 38 (K): -2.123 -0.077 -0.727 -0.533 0.402 -0.666 RESID 39 (K): -0.906 -0.036 0.132 -0.335 0.210 0.091 RESID 40 (V): -0.426 -0.610 0.531 -0.221 -0.571 0.613 RESID 41 (A): -1.098 -0.100 -0.671 -0.052 0.461 0.079 RESID 42 (E): -1.286 -0.110 0.285 0.321 0.040 0.196 RESID 43 (K): 0.987 -0.307 0.565 1.470 0.198 -0.010 RESID 44 (A): 1.056 0.039 0.152 0.250 -0.464 0.171 RESID 45 (A): -2.205 -0.059 -0.632 0.672 -0.105 0.851 RESID 46 (D): -2.057 0.042 -0.495 -0.081 1.298 -0.218 RESID 47 (K): 1.144 -0.072 0.452 1.278 0.587 0.332 RESID 48 (I): 2.039 -0.193 1.638 1.691 1.058 0.818 RESID 49 (K): 0.829 -0.116 0.497 1.260 -0.132 0.471 RESID 50 (K): 0.658 0.126 0.630 0.108 0.812 0.166 RESID 51 (Q): 0.042 0.253 3.308 0.179 -1.877 0.845 RESID 52 (G): 2.007 ----- 0.651 1.656 ----- 0.676 RESID 53 (C): -8.777 0.072 -1.235 0.565 2.473 -1.394 RESID 54 (K): -4.681 -0.053 -1.783 -0.973 1.169 0.769 RESID 55 (R): -1.123 0.723 1.371 -1.351 -0.029 -0.218 RESID 56 (V): -5.317 0.493 -1.330 -1.486 1.813 -0.089 RESID 57 (K): -2.520 1.008 -0.384 -0.835 1.980 -0.010 RESID 58 (I): -1.013 0.759 0.294 -0.321 2.276 0.549 RESID 59 (R): -3.330 0.283 0.123 -0.316 2.736 1.005 RESID 60 (F): -10.923 0.248 -0.317 0.818 -1.342 -0.430 RESID 61 (E): -2.019 0.322 1.874 0.002 0.033 1.676 RESID 62 (K): 0.504 -0.138 0.570 4.941 -1.812 -0.003 RESID 63 (K): 1.528 0.173 0.082 0.488 0.604 -0.879 RESID 64 (G): ----- ----- -0.493 -0.634 ----- ----- RESID 65 (L): 2.512 -0.158 1.297 1.725 0.589 0.516 RESID 66 (D): 4.487 0.117 -1.482 -1.518 -1.674 -0.107 RESID 67 (D): -2.304 -0.145 0.440 1.651 -0.050 -0.167 RESID 68 (D): -0.457 -0.156 0.056 0.571 0.532 -0.113 RESID 69 (A): 0.508 -0.407 0.108 0.211 0.657 0.261 RESID 70 (R): -2.860 -0.277 -0.063 0.770 0.493 0.339 RESID 71 (K): -1.402 -0.271 1.148 0.228 0.102 0.312 RESID 72 (K): 1.471 -0.336 -0.243 0.943 0.482 -0.292 RESID 73 (A): 0.987 -0.106 -0.833 0.188 -0.421 0.323 RESID 74 (K): -0.746 -0.802 -1.559 0.741 0.180 0.397 RESID 75 (K): -1.981 -0.135 0.424 -0.154 0.144 -0.775 RESID 76 (W): -0.481 0.122 -0.121 0.215 0.843 0.353 RESID 77 (A): -0.366 0.189 -0.476 0.447 -0.304 0.770 RESID 78 (L): -2.662 0.129 0.492 0.444 -0.062 0.642 RESID 79 (E): 2.630 0.091 0.460 0.382 0.020 0.271 RESID 80 (V): 2.661 -0.059 -0.656 0.161 -0.429 0.646 RESID 81 (A): 1.176 -0.159 -1.146 0.313 0.278 -0.031 RESID 82 (N): -0.683 -0.103 0.003 0.246 0.491 -0.654 RESID 83 (K): -0.621 0.000 0.315 0.173 -0.101 0.748 RESID 84 (I): 1.755 -0.256 -0.801 1.081 0.746 0.839 RESID 85 (A): ----- -0.160 0.502 0.564 0.055 -0.367 RESID 86 (N): -0.142 0.034 1.448 0.448 0.284 0.462 RESID 87 (E): 0.968 0.053 0.238 0.177 -0.352 0.454 RESID 88 (L): -1.065 -0.061 0.033 -0.960 0.743 -0.242 RESID 89 (G): 1.871 ----- 1.084 1.541 ----- 0.079 RESID 90 (A): -1.968 -0.018 1.388 0.223 0.323 0.270 RESID 91 (K): 1.221 0.084 -0.997 -0.313 -0.174 0.095 RESID 92 (Q): 1.174 0.629 -0.397 -1.435 0.044 0.113 RESID 93 (S): 3.359 -0.316 -0.365 1.258 -0.558 0.245 RESID 94 (T): ----- 0.233 ----- -0.351 1.284 ----- RESID 95 (T): -2.564 0.621 ----- -0.599 1.001 0.465 RESID 96 (T): ----- -0.223 ----- 0.065 1.048 ----- RESID 97 (T): 0.751 0.725 ----- 0.351 1.106 0.499 RESID 98 (D): ----- 0.845 -1.695 -3.710 0.679 ----- RESID 99 (G): 4.934 ----- 0.161 -1.082 ----- -0.824 RESID 100 (D): ----- -0.178 2.461 2.897 -1.169 ----- RESID 101 (T): -2.523 -0.035 -0.246 -0.517 -0.599 -0.126 RESID 102 (F): 1.038 0.074 -0.361 -0.026 0.109 -0.319 RESID 103 (E): -4.188 0.077 -0.665 -0.370 2.100 -0.764 RESID 104 (V): -3.486 -0.004 -1.021 -0.848 0.752 0.453 RESID 105 (E): -1.331 0.402 -1.087 -0.789 1.946 0.698 RESID 106 (V): 1.217 0.640 -0.527 -1.887 2.707 0.251 RESID 107 (I): -2.263 0.225 1.210 -0.291 0.989 0.953 RESID 108 (L): -0.667 0.161 -0.103 0.604 1.375 0.530 RESID 109 (E): ----- 0.172 -0.876 -0.330 1.446 ----- RESID 110 (L): -1.902 -0.184 -0.535 1.898 3.666 0.383 RESID 111 (E): -0.697 0.079 ----- -1.213 1.532 0.668 DATA CS_STAT_INFO N RMS: 2.880 ppm Count: 98 Average Difference: 0.154 +/- 2.891 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 104 Average Difference: -0.056 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.937 ppm Count: 102 Average Difference: -0.022 +/- 0.941 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 109 Average Difference: -0.154 +/- 1.198 ppm DATA CS_STAT_INFO CB RMS: 1.240 ppm Count: 104 Average Difference: -0.376 +/- 1.187 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 99 Average Difference: -0.243 +/- 0.540 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.120 4.120 4.694 -0.574 RESID 2 (A): CA 52.161 52.161 52.257 -0.096 RESID 2 (A): CB 19.392 19.392 19.175 0.217 RESID 4 (K): HA 4.378 4.378 4.052 0.326 RESID 4 (K): C 176.563 176.563 174.936 1.627 RESID 4 (K): CA 56.384 56.384 56.575 -0.191 RESID 4 (K): CB 33.156 33.156 32.696 0.460 RESID 5 (E): N 122.511 122.511 120.506 2.005 RESID 5 (E): HA 4.377 4.377 4.571 -0.194 RESID 5 (E): C 176.099 176.099 175.570 0.529 RESID 5 (E): CA 56.384 56.384 55.307 1.077 RESID 5 (E): CB 29.803 29.803 30.512 -0.709 RESID 5 (E): H 8.601 8.601 8.413 0.188 RESID 6 (L): N 124.063 124.063 126.602 -2.539 RESID 6 (L): HA 4.399 4.399 4.368 0.031 RESID 6 (L): C 175.082 175.082 176.278 -1.196 RESID 6 (L): CA 54.725 54.725 54.345 0.380 RESID 6 (L): CB 42.213 42.213 42.056 0.157 RESID 6 (L): H 8.409 8.409 8.847 -0.438 RESID 7 (R): N 122.244 122.244 124.435 -2.191 RESID 7 (R): HA 4.445 4.445 3.998 0.447 RESID 7 (R): C 174.768 174.768 174.785 -0.017 RESID 7 (R): CA 54.690 54.690 55.993 -1.303 RESID 7 (R): CB 32.090 32.090 29.222 2.868 RESID 7 (R): H 8.016 8.016 8.239 -0.223 RESID 8 (V): N 123.767 123.767 125.913 -2.146 RESID 8 (V): HA 4.292 4.292 4.601 -0.309 RESID 8 (V): C 173.562 173.562 174.359 -0.797 RESID 8 (V): CA 60.842 60.842 61.028 -0.186 RESID 8 (V): CB 34.184 34.184 32.341 1.843 RESID 8 (V): H 8.659 8.659 7.403 1.256 RESID 9 (E): N 127.779 127.779 128.180 -0.401 RESID 9 (E): HA 4.890 4.890 4.958 -0.068 RESID 9 (E): C 175.446 175.446 175.362 0.084 RESID 9 (E): CA 55.483 55.483 54.661 0.822 RESID 9 (E): CB 30.750 30.750 31.113 -0.363 RESID 9 (E): H 8.513 8.513 8.863 -0.350 RESID 10 (I): N 127.770 127.770 126.317 1.453 RESID 10 (I): HA 4.900 4.900 4.392 0.508 RESID 10 (I): C 174.981 174.981 175.240 -0.259 RESID 10 (I): CA 58.424 58.424 58.719 -0.295 RESID 10 (I): CB 38.645 38.645 37.144 1.501 RESID 10 (I): H 9.199 9.199 8.591 0.608 RESID 11 (K): N 125.866 125.866 130.313 -4.447 RESID 11 (K): HA 5.438 5.438 4.993 0.445 RESID 11 (K): C 175.835 175.835 175.238 0.597 RESID 11 (K): CA 54.817 54.817 54.608 0.209 RESID 11 (K): CB 35.060 35.060 33.067 1.993 RESID 11 (K): H 9.257 9.257 8.446 0.811 RESID 12 (I): N 121.799 121.799 128.070 -6.271 RESID 12 (I): HA 5.299 5.299 4.366 0.933 RESID 12 (I): C 175.132 175.132 174.961 0.171 RESID 12 (I): CA 59.134 59.134 59.509 -0.375 RESID 12 (I): CB 39.666 39.666 37.897 1.769 RESID 12 (I): H 9.075 9.075 8.374 0.701 RESID 13 (D): N 129.263 129.263 129.422 -0.159 RESID 13 (D): HA 5.209 5.209 5.023 0.186 RESID 13 (D): C 175.898 175.898 175.749 0.149 RESID 13 (D): CA 52.731 52.731 54.556 -1.825 RESID 13 (D): CB 43.750 43.750 41.648 2.102 RESID 13 (D): H 9.415 9.415 8.554 0.861 RESID 14 (C): N 122.767 122.767 124.197 -1.430 RESID 14 (C): HA 4.932 4.932 4.847 0.085 RESID 14 (C): C 174.228 174.228 175.891 -1.663 RESID 14 (C): CA 58.269 58.269 58.706 -0.438 RESID 14 (C): CB 28.447 28.447 29.367 -0.920 RESID 14 (C): H 9.274 9.274 7.996 1.278 RESID 15 (G): N 110.606 110.606 109.114 1.492 RESID 15 (G): C 173.986 173.986 172.945 1.041 RESID 15 (G): CA 45.892 45.892 45.273 0.619 RESID 15 (G): H 8.919 8.919 8.460 0.459 RESID 16 (N): HA 4.796 4.796 4.786 0.010 RESID 16 (N): C 175.157 175.157 173.297 1.860 RESID 16 (N): CA 53.181 53.181 52.544 0.637 RESID 16 (N): CB 38.955 38.955 41.409 -2.454 RESID 17 (D): N 118.767 118.767 119.796 -1.029 RESID 17 (D): HA 4.589 4.589 4.740 -0.151 RESID 17 (D): C 175.493 175.493 176.491 -0.998 RESID 17 (D): CA 54.533 54.533 54.687 -0.154 RESID 17 (D): CB 40.992 40.992 42.190 -1.198 RESID 17 (D): H 8.409 8.409 8.546 -0.137 RESID 18 (D): N 119.912 119.912 121.364 -1.452 RESID 18 (D): HA 4.606 4.606 4.676 -0.070 RESID 18 (D): C 175.870 175.870 175.155 0.715 RESID 18 (D): CA 54.242 54.242 54.247 -0.005 RESID 18 (D): CB 41.116 41.116 39.968 1.148 RESID 18 (D): H 8.291 8.291 8.257 0.034 RESID 19 (K): N 120.828 120.828 122.723 -1.895 RESID 19 (K): HA 4.439 4.439 4.270 0.169 RESID 19 (K): C 176.121 176.121 174.438 1.683 RESID 19 (K): CA 55.646 55.646 56.482 -0.836 RESID 19 (K): CB 33.015 33.015 33.828 -0.813 RESID 19 (K): H 8.140 8.140 7.736 0.404 RESID 20 (E): N 123.292 123.292 124.700 -1.408 RESID 20 (E): HA 4.540 4.540 4.236 0.304 RESID 20 (E): C 176.413 176.413 175.711 0.702 RESID 20 (E): CA 56.518 56.518 56.737 -0.219 RESID 20 (E): CB 30.543 30.543 29.775 0.768 RESID 20 (E): H 8.645 8.645 8.487 0.158 RESID 21 (T): N 119.747 119.747 123.306 -3.559 RESID 21 (T): HA 4.517 4.517 4.596 -0.079 RESID 21 (T): C 173.148 173.148 173.002 0.146 RESID 21 (T): CA 61.989 61.989 61.286 0.703 RESID 21 (T): CB 70.485 70.485 69.950 0.535 RESID 21 (T): H 8.589 8.589 8.449 0.140 RESID 22 (T): N 119.539 119.539 117.243 2.296 RESID 22 (T): HA 5.342 5.342 5.296 0.046 RESID 22 (T): C 173.148 173.148 173.659 -0.511 RESID 22 (T): CA 60.977 60.977 59.443 1.534 RESID 22 (T): CB 70.490 70.490 71.136 -0.646 RESID 22 (T): H 8.191 8.191 8.259 -0.068 RESID 23 (Y): N 123.279 123.279 122.517 0.762 RESID 23 (Y): HA 4.654 4.654 4.626 0.028 RESID 23 (Y): C 173.400 173.400 175.063 -1.663 RESID 23 (Y): CA 56.982 56.982 57.599 -0.617 RESID 23 (Y): CB 42.318 42.318 40.526 1.792 RESID 23 (Y): H 9.268 9.268 8.710 0.558 RESID 24 (D): N 121.837 121.837 125.981 -4.144 RESID 24 (D): HA 4.844 4.844 5.475 -0.631 RESID 24 (D): C 173.400 173.400 175.601 -2.201 RESID 24 (D): CA 53.469 53.469 53.780 -0.311 RESID 24 (D): CB 41.941 41.941 41.691 0.250 RESID 24 (D): H 8.484 8.484 8.630 -0.146 RESID 25 (L): N 126.268 126.268 120.923 5.345 RESID 25 (L): HA 4.100 4.100 4.890 -0.790 RESID 25 (L): C 174.677 174.677 174.210 0.467 RESID 25 (L): CA 52.733 52.733 53.252 -0.519 RESID 25 (L): CB 42.626 42.626 44.778 -2.152 RESID 25 (L): H 8.619 8.619 7.866 0.753 RESID 26 (Y): N 123.695 123.695 115.800 7.895 RESID 26 (Y): HA 4.635 4.635 4.731 -0.096 RESID 26 (Y): C 176.833 176.833 175.553 1.280 RESID 26 (Y): CA 56.282 56.282 56.538 -0.256 RESID 26 (Y): CB 38.143 38.143 41.559 -3.416 RESID 26 (Y): H 8.465 8.465 8.155 0.310 RESID 27 (F): N 119.951 119.951 122.964 -3.013 RESID 27 (F): HA 4.786 4.786 4.549 0.237 RESID 27 (F): C 176.205 176.205 176.197 0.008 RESID 27 (F): CA 60.136 60.136 56.944 3.192 RESID 27 (F): CB 38.455 38.455 37.540 0.915 RESID 27 (F): H 7.991 7.991 8.321 -0.330 RESID 28 (S): N 114.987 114.987 120.135 -5.148 RESID 28 (S): HA 4.455 4.455 4.305 0.150 RESID 28 (S): C 174.517 174.517 174.509 0.008 RESID 28 (S): CA 59.489 59.489 60.265 -0.776 RESID 28 (S): CB 62.828 62.828 63.640 -0.812 RESID 28 (S): H 8.508 8.508 8.645 -0.137 RESID 29 (K): N 123.721 123.721 117.276 6.445 RESID 29 (K): HA 4.653 4.653 4.561 0.092 RESID 29 (K): C 175.954 175.954 176.619 -0.665 RESID 29 (K): CA 54.695 54.695 55.132 -0.437 RESID 29 (K): CB 31.548 31.548 34.542 -2.994 RESID 29 (K): H 7.723 7.723 7.592 0.131 RESID 30 (A): HA 4.072 4.072 4.054 0.018 RESID 30 (A): CA 55.547 55.547 55.595 -0.048 RESID 30 (A): CB 18.771 18.771 18.319 0.452 RESID 31 (E): N 117.703 117.703 118.479 -0.776 RESID 31 (E): HA 4.178 4.178 4.093 0.085 RESID 31 (E): C 179.251 179.251 179.095 0.156 RESID 31 (E): CA 59.596 59.596 59.462 0.135 RESID 31 (E): CB 28.599 28.599 28.704 -0.105 RESID 31 (E): H 9.034 9.034 8.891 0.143 RESID 32 (E): N 121.084 121.084 119.529 1.555 RESID 32 (E): HA 4.185 4.185 4.112 0.073 RESID 32 (E): C 179.251 179.251 178.659 0.592 RESID 32 (E): CA 59.217 59.217 59.033 0.184 RESID 32 (E): CB 29.331 29.331 29.297 0.034 RESID 32 (E): H 8.046 8.046 8.529 -0.483 RESID 33 (A): N 122.906 122.906 123.016 -0.110 RESID 33 (A): HA 4.090 4.090 4.117 -0.027 RESID 33 (A): C 180.244 180.244 179.664 0.580 RESID 33 (A): CA 55.519 55.519 55.329 0.190 RESID 33 (A): CB 17.968 17.968 18.204 -0.236 RESID 33 (A): H 8.383 8.383 8.191 0.192 RESID 34 (K): N 119.560 119.560 117.489 2.071 RESID 34 (K): HA 4.190 4.190 4.064 0.126 RESID 34 (K): C 179.198 179.198 178.771 0.427 RESID 34 (K): CA 59.481 59.481 59.833 -0.352 RESID 34 (K): CB 32.452 32.452 32.313 0.139 RESID 34 (K): H 7.885 7.885 8.244 -0.359 RESID 35 (E): N 121.053 121.053 120.795 0.258 RESID 35 (E): HA 4.181 4.181 4.073 0.108 RESID 35 (E): C 179.288 179.288 178.605 0.683 RESID 35 (E): CA 59.391 59.391 59.472 -0.081 RESID 35 (E): CB 29.344 29.344 29.493 -0.149 RESID 35 (E): H 8.042 8.042 7.528 0.514 RESID 36 (L): N 121.053 121.053 120.562 0.491 RESID 36 (L): HA 4.237 4.237 4.220 0.017 RESID 36 (L): C 177.982 177.982 179.557 -1.575 RESID 36 (L): CA 57.737 57.737 57.762 -0.025 RESID 36 (L): CB 41.941 41.941 40.968 0.973 RESID 36 (L): H 8.434 8.434 8.200 0.234 RESID 37 (L): N 120.035 120.035 121.023 -0.988 RESID 37 (L): HA 3.616 3.616 3.543 0.073 RESID 37 (L): C 178.070 178.070 178.427 -0.357 RESID 37 (L): CA 59.549 59.549 58.709 0.840 RESID 37 (L): CB 42.148 42.148 41.522 0.626 RESID 37 (L): H 7.883 7.883 8.528 -0.645 RESID 38 (K): N 116.604 116.604 118.666 -2.062 RESID 38 (K): HA 3.796 3.796 3.950 -0.154 RESID 38 (K): C 178.246 178.246 179.105 -0.859 RESID 38 (K): CA 59.515 59.515 59.492 0.023 RESID 38 (K): CB 32.595 32.595 31.964 0.631 RESID 38 (K): H 7.102 7.102 7.684 -0.582 RESID 39 (K): N 118.823 118.823 120.313 -1.490 RESID 39 (K): HA 4.155 4.155 4.064 0.091 RESID 39 (K): C 179.464 179.464 178.976 0.488 RESID 39 (K): CA 59.126 59.126 58.984 0.142 RESID 39 (K): CB 32.694 32.694 32.051 0.643 RESID 39 (K): H 7.752 7.752 8.028 -0.276 RESID 40 (V): N 119.336 119.336 119.591 -0.255 RESID 40 (V): HA 3.353 3.353 3.392 -0.039 RESID 40 (V): C 178.612 178.612 177.726 0.886 RESID 40 (V): CA 66.336 66.336 66.381 -0.045 RESID 40 (V): CB 31.152 31.152 31.265 -0.113 RESID 40 (V): H 8.925 8.925 8.015 0.910 RESID 41 (A): N 120.709 120.709 122.044 -1.335 RESID 41 (A): HA 3.895 3.895 3.884 0.011 RESID 41 (A): C 179.163 179.163 179.675 -0.512 RESID 41 (A): CA 55.025 55.025 55.329 -0.304 RESID 41 (A): CB 18.695 18.695 18.192 0.503 RESID 41 (A): H 8.001 8.001 7.959 0.042 RESID 42 (E): N 117.330 117.330 117.991 -0.661 RESID 42 (E): HA 3.936 3.936 4.048 -0.112 RESID 42 (E): C 179.452 179.452 179.412 0.040 RESID 42 (E): CA 59.611 59.611 59.098 0.513 RESID 42 (E): CB 29.739 29.739 29.612 0.127 RESID 42 (E): H 8.197 8.197 8.214 -0.017 RESID 43 (K): N 119.586 119.586 119.397 0.189 RESID 43 (K): HA 4.198 4.198 4.073 0.125 RESID 43 (K): C 179.595 179.595 178.796 0.799 RESID 43 (K): CA 58.769 58.769 58.266 0.503 RESID 43 (K): CB 32.071 32.071 31.753 0.318 RESID 43 (K): H 8.119 8.119 8.053 0.066 RESID 44 (A): N 121.948 121.948 121.721 0.227 RESID 44 (A): HA 4.266 4.266 4.031 0.235 RESID 44 (A): C 178.937 178.937 179.245 -0.308 RESID 44 (A): CA 54.990 54.990 55.067 -0.077 RESID 44 (A): CB 17.801 17.801 18.278 -0.477 RESID 44 (A): H 8.396 8.396 8.082 0.314 RESID 45 (A): N 118.814 118.814 120.230 -1.416 RESID 45 (A): HA 3.957 3.957 3.929 0.028 RESID 45 (A): C 178.887 178.887 179.103 -0.216 RESID 45 (A): CA 55.568 55.568 55.026 0.542 RESID 45 (A): CB 18.027 18.027 18.326 -0.299 RESID 45 (A): H 8.519 8.519 8.080 0.439 RESID 46 (D): N 116.930 116.930 118.030 -1.100 RESID 46 (D): HA 4.399 4.399 4.402 -0.003 RESID 46 (D): C 178.020 178.020 178.565 -0.545 RESID 46 (D): CA 57.640 57.640 57.173 0.466 RESID 46 (D): CB 41.836 41.836 40.996 0.840 RESID 46 (D): H 7.852 7.852 7.858 -0.006 RESID 47 (K): N 119.467 119.467 118.868 0.599 RESID 47 (K): HA 4.093 4.093 4.164 -0.071 RESID 47 (K): C 178.924 178.924 179.262 -0.338 RESID 47 (K): CA 59.672 59.672 58.038 1.634 RESID 47 (K): CB 32.511 32.511 32.126 0.385 RESID 47 (K): H 7.692 7.692 7.713 -0.021 RESID 48 (I): N 119.929 119.929 119.810 0.119 RESID 48 (I): HA 3.740 3.740 3.889 -0.149 RESID 48 (I): C 179.025 179.025 177.364 1.661 RESID 48 (I): CA 64.978 64.978 64.514 0.464 RESID 48 (I): CB 38.292 38.292 37.962 0.330 RESID 48 (I): H 8.585 8.585 8.174 0.411 RESID 49 (K): N 119.534 119.534 118.799 0.735 RESID 49 (K): HA 4.017 4.017 4.115 -0.098 RESID 49 (K): C 179.025 179.025 178.065 0.960 RESID 49 (K): CA 59.647 59.647 58.609 1.038 RESID 49 (K): CB 32.601 32.601 32.525 0.076 RESID 49 (K): H 8.353 8.353 7.661 0.692 RESID 50 (K): N 117.423 117.423 116.384 1.039 RESID 50 (K): HA 4.216 4.216 4.216 0.000 RESID 50 (K): C 178.510 178.510 176.376 2.134 RESID 50 (K): CA 58.497 58.497 57.473 1.024 RESID 50 (K): CB 33.322 33.322 33.726 -0.404 RESID 50 (K): H 7.996 7.996 7.446 0.550 RESID 51 (Q): N 115.137 115.137 117.696 -2.559 RESID 51 (Q): HA 4.481 4.481 4.369 0.112 RESID 51 (Q): C 177.292 177.292 174.764 2.528 RESID 51 (Q): CA 56.007 56.007 55.850 0.157 RESID 51 (Q): CB 29.940 29.940 30.314 -0.374 RESID 51 (Q): H 8.384 8.384 7.648 0.736 RESID 52 (G): N 109.119 109.119 113.089 -3.970 RESID 52 (G): C 174.391 174.391 174.399 -0.008 RESID 52 (G): CA 46.560 46.560 45.532 1.028 RESID 52 (G): H 8.218 8.218 8.626 -0.408 RESID 53 (C): N 116.935 116.935 123.692 -6.757 RESID 53 (C): HA 4.485 4.485 4.457 0.028 RESID 53 (C): C 173.989 173.989 175.530 -1.541 RESID 53 (C): CA 58.148 58.148 57.709 0.439 RESID 53 (C): CB 28.714 28.714 26.739 1.975 RESID 53 (C): H 7.623 7.623 8.452 -0.829 RESID 54 (K): N 120.659 120.659 123.418 -2.759 RESID 54 (K): HA 4.500 4.500 4.378 0.122 RESID 54 (K): C 174.793 174.793 177.074 -2.281 RESID 54 (K): CA 56.326 56.326 58.411 -2.085 RESID 54 (K): CB 33.710 33.710 32.807 0.902 RESID 54 (K): H 8.765 8.765 8.164 0.601 RESID 55 (R): N 117.927 117.927 118.265 -0.338 RESID 55 (R): HA 5.443 5.443 4.769 0.674 RESID 55 (R): C 174.517 174.517 173.653 0.864 RESID 55 (R): CA 54.589 54.589 55.637 -1.048 RESID 55 (R): CB 33.616 33.616 33.364 0.252 RESID 55 (R): H 7.603 7.603 7.349 0.254 RESID 56 (V): N 122.079 122.079 125.604 -3.525 RESID 56 (V): HA 4.825 4.825 4.411 0.414 RESID 56 (V): C 173.311 173.311 175.025 -1.714 RESID 56 (V): CA 60.285 60.285 61.240 -0.955 RESID 56 (V): CB 34.930 34.930 34.047 0.883 RESID 56 (V): H 8.853 8.853 8.788 0.065 RESID 57 (K): N 125.849 125.849 124.345 1.504 RESID 57 (K): HA 5.604 5.604 5.045 0.559 RESID 57 (K): C 174.881 174.881 175.197 -0.316 RESID 57 (K): CA 54.738 54.738 54.928 -0.190 RESID 57 (K): CB 35.935 35.935 36.667 -0.732 RESID 57 (K): H 8.819 8.819 8.820 -0.001 RESID 58 (I): N 125.213 125.213 121.372 3.841 RESID 58 (I): HA 5.167 5.167 4.473 0.694 RESID 58 (I): C 174.981 174.981 174.176 0.805 RESID 58 (I): CA 60.596 60.596 60.763 -0.167 RESID 58 (I): CB 40.859 40.859 42.178 -1.319 RESID 58 (I): H 9.204 9.204 8.577 0.627 RESID 59 (R): N 124.047 124.047 128.043 -3.996 RESID 59 (R): HA 6.101 6.101 4.824 1.277 RESID 59 (R): C 175.144 175.144 173.807 1.337 RESID 59 (R): CA 54.091 54.091 55.179 -1.088 RESID 59 (R): CB 36.035 36.035 33.576 2.459 RESID 59 (R): H 9.467 9.467 8.914 0.553 RESID 60 (F): N 113.223 113.223 126.998 -13.775 RESID 60 (F): HA 5.204 5.204 5.447 -0.243 RESID 60 (F): C 173.110 173.110 173.541 -0.431 RESID 60 (F): CA 56.931 56.931 56.424 0.507 RESID 60 (F): CB 42.380 42.380 43.793 -1.413 RESID 60 (F): H 8.451 8.451 8.567 -0.116 RESID 61 (E): N 121.333 121.333 126.006 -4.673 RESID 61 (E): HA 4.644 4.644 4.540 0.104 RESID 61 (E): C 177.147 177.147 174.958 2.189 RESID 61 (E): CA 55.965 55.965 55.362 0.603 RESID 61 (E): CB 30.698 30.698 30.857 -0.159 RESID 61 (E): H 9.572 9.572 7.886 1.686 RESID 62 (K): N 121.311 121.311 127.513 -6.202 RESID 62 (K): HA 4.343 4.343 4.612 -0.269 RESID 62 (K): C 177.398 177.398 174.675 2.723 RESID 62 (K): CA 58.185 58.185 54.913 3.272 RESID 62 (K): CB 32.937 32.937 33.658 -0.721 RESID 62 (K): H 8.160 8.160 8.282 -0.122 RESID 63 (K): N 120.742 120.742 125.245 -4.503 RESID 63 (K): HA 4.118 4.118 4.608 -0.490 RESID 63 (K): C 177.015 177.015 175.777 1.238 RESID 63 (K): CA 58.693 58.693 56.647 2.046 RESID 63 (K): CB 31.677 31.677 33.806 -2.129 RESID 63 (K): H 8.028 8.028 8.295 -0.267 RESID 64 (G): C 174.039 174.039 174.604 -0.565 RESID 64 (G): CA 44.863 44.863 44.932 -0.069 RESID 65 (L): N 119.849 119.849 121.206 -1.357 RESID 65 (L): HA 4.624 4.624 4.282 0.342 RESID 65 (L): C 177.493 177.493 176.424 1.069 RESID 65 (L): CA 54.128 54.128 55.841 -1.713 RESID 65 (L): CB 43.686 43.686 42.448 1.238 RESID 65 (L): H 7.836 7.836 8.345 -0.509 RESID 66 (D): N 123.296 123.296 113.574 9.722 RESID 66 (D): HA 4.672 4.672 4.653 0.019 RESID 66 (D): C 175.471 175.471 175.198 0.273 RESID 66 (D): CA 52.820 52.820 53.849 -1.029 RESID 66 (D): CB 41.017 41.017 42.356 -1.339 RESID 66 (D): H 8.226 8.226 7.667 0.559 RESID 67 (D): N 118.859 118.859 122.002 -3.143 RESID 67 (D): HA 4.243 4.243 4.320 -0.077 RESID 67 (D): C 178.121 178.121 177.577 0.544 RESID 67 (D): CA 58.473 58.473 57.378 1.095 RESID 67 (D): CB 41.067 41.067 40.956 0.111 RESID 67 (D): H 8.529 8.529 8.701 -0.172 RESID 68 (D): N 119.187 119.187 119.628 -0.441 RESID 68 (D): HA 4.340 4.340 4.522 -0.182 RESID 68 (D): C 177.807 177.807 177.655 0.152 RESID 68 (D): CA 57.481 57.481 56.687 0.794 RESID 68 (D): CB 41.459 41.459 41.224 0.235 RESID 68 (D): H 8.244 8.244 8.275 -0.031 RESID 69 (A): N 122.537 122.537 122.250 0.287 RESID 69 (A): HA 3.628 3.628 3.992 -0.364 RESID 69 (A): C 179.452 179.452 179.345 0.107 RESID 69 (A): CA 55.016 55.016 54.808 0.208 RESID 69 (A): CB 19.163 19.163 18.422 0.741 RESID 69 (A): H 8.191 8.191 7.710 0.480 RESID 70 (R): N 115.799 115.799 118.722 -2.923 RESID 70 (R): HA 3.723 3.723 4.093 -0.370 RESID 70 (R): C 178.183 178.183 178.187 -0.004 RESID 70 (R): CA 60.348 60.348 59.300 1.048 RESID 70 (R): CB 30.612 30.612 29.947 0.665 RESID 70 (R): H 8.419 8.419 8.092 0.327 RESID 71 (K): N 118.170 118.170 118.876 -0.706 RESID 71 (K): HA 3.837 3.837 4.046 -0.209 RESID 71 (K): C 179.891 179.891 178.809 1.082 RESID 71 (K): CA 59.650 59.650 59.353 0.297 RESID 71 (K): CB 32.419 32.419 32.106 0.313 RESID 71 (K): H 7.781 7.781 7.722 0.059 RESID 72 (K): N 119.730 119.730 118.940 0.790 RESID 72 (K): HA 3.736 3.736 3.929 -0.193 RESID 72 (K): C 178.874 178.874 178.494 0.380 RESID 72 (K): CA 59.573 59.573 58.122 1.451 RESID 72 (K): CB 32.393 32.393 31.316 1.077 RESID 72 (K): H 7.835 7.835 7.745 0.090 RESID 73 (A): N 123.068 123.068 121.229 1.839 RESID 73 (A): HA 3.755 3.755 3.540 0.215 RESID 73 (A): C 178.246 178.246 179.043 -0.797 RESID 73 (A): CA 55.350 55.350 54.647 0.703 RESID 73 (A): CB 17.646 17.646 17.550 0.096 RESID 73 (A): H 8.343 8.343 7.593 0.750 RESID 74 (K): N 117.936 117.936 118.624 -0.688 RESID 74 (K): HA 3.644 3.644 3.214 0.430 RESID 74 (K): C 177.694 177.694 178.357 -0.663 RESID 74 (K): CA 60.321 60.321 59.272 1.049 RESID 74 (K): CB 32.675 32.675 32.150 0.525 RESID 74 (K): H 7.934 7.934 7.515 0.419 RESID 75 (K): N 116.863 116.863 118.565 -1.702 RESID 75 (K): HA 3.979 3.979 4.026 -0.047 RESID 75 (K): C 178.884 178.884 178.471 0.413 RESID 75 (K): CA 59.409 59.409 58.935 0.474 RESID 75 (K): CB 32.497 32.497 32.396 0.101 RESID 75 (K): H 7.371 7.371 7.403 -0.032 RESID 76 (W): N 121.108 121.108 121.125 -0.017 RESID 76 (W): HA 4.197 4.197 4.018 0.179 RESID 76 (W): C 177.618 177.618 177.686 -0.068 RESID 76 (W): CA 61.726 61.726 61.612 0.114 RESID 76 (W): CB 29.993 29.993 29.202 0.791 RESID 76 (W): H 8.156 8.156 8.007 0.149 RESID 77 (A): N 120.099 120.099 119.789 0.310 RESID 77 (A): HA 4.099 4.099 4.025 0.074 RESID 77 (A): C 179.125 179.125 179.979 -0.854 RESID 77 (A): CA 55.648 55.648 54.955 0.694 RESID 77 (A): CB 18.319 18.319 18.258 0.061 RESID 77 (A): H 8.883 8.883 7.630 1.253 RESID 78 (L): N 116.584 116.584 118.657 -2.073 RESID 78 (L): HA 4.131 4.131 4.029 0.102 RESID 78 (L): C 179.828 179.828 179.341 0.487 RESID 78 (L): CA 57.843 57.843 57.674 0.169 RESID 78 (L): CB 41.698 41.698 41.692 0.006 RESID 78 (L): H 8.238 8.238 7.614 0.624 RESID 79 (E): N 121.435 121.435 119.320 2.115 RESID 79 (E): HA 4.103 4.103 4.055 0.048 RESID 79 (E): C 180.004 180.004 179.228 0.776 RESID 79 (E): CA 59.370 59.370 59.169 0.201 RESID 79 (E): CB 29.122 29.122 29.177 -0.055 RESID 79 (E): H 8.296 8.296 7.953 0.343 RESID 80 (V): N 122.863 122.863 120.417 2.446 RESID 80 (V): HA 3.355 3.355 3.431 -0.076 RESID 80 (V): C 177.044 177.044 177.516 -0.472 RESID 80 (V): CA 66.469 66.469 66.612 -0.143 RESID 80 (V): CB 30.698 30.698 30.951 -0.253 RESID 80 (V): H 8.603 8.603 8.100 0.503 RESID 81 (A): N 122.490 122.490 121.316 1.174 RESID 81 (A): HA 3.733 3.733 3.889 -0.156 RESID 81 (A): C 178.529 178.529 179.401 -0.872 RESID 81 (A): CA 55.645 55.645 55.347 0.298 RESID 81 (A): CB 18.415 18.415 18.331 0.084 RESID 81 (A): H 7.684 7.684 7.534 0.150 RESID 82 (N): N 114.569 114.569 116.259 -1.690 RESID 82 (N): HA 4.378 4.378 4.459 -0.081 RESID 82 (N): C 177.505 177.505 177.644 -0.139 RESID 82 (N): CA 56.203 56.203 55.708 0.495 RESID 82 (N): CB 38.834 38.834 38.045 0.789 RESID 82 (N): H 7.752 7.752 7.936 -0.184 RESID 83 (K): N 121.384 121.384 120.346 1.038 RESID 83 (K): HA 4.094 4.094 4.019 0.075 RESID 83 (K): C 179.037 179.037 178.806 0.231 RESID 83 (K): CA 59.075 59.075 58.942 0.133 RESID 83 (K): CB 32.148 32.148 32.011 0.137 RESID 83 (K): H 8.343 8.343 7.910 0.433 RESID 84 (I): N 120.298 120.298 118.371 1.927 RESID 84 (I): HA 3.485 3.485 3.721 -0.236 RESID 84 (I): C 177.063 177.063 177.785 -0.722 RESID 84 (I): CA 66.188 66.188 65.029 1.159 RESID 84 (I): CB 38.388 38.388 37.504 0.884 RESID 84 (I): H 8.496 8.496 7.563 0.933 RESID 85 (A): HA 3.816 3.816 3.958 -0.142 RESID 85 (A): C 179.891 179.891 179.704 0.187 RESID 85 (A): CA 55.791 55.791 55.176 0.615 RESID 85 (A): CB 18.048 18.048 18.328 -0.280 RESID 85 (A): H 7.768 7.768 7.768 0.000 RESID 86 (N): N 116.155 116.155 115.738 0.417 RESID 86 (N): HA 4.535 4.535 4.510 0.025 RESID 86 (N): C 178.423 178.423 177.172 1.251 RESID 86 (N): CA 56.106 56.106 55.648 0.458 RESID 86 (N): CB 38.784 38.784 38.586 0.198 RESID 86 (N): H 8.355 8.355 8.018 0.337 RESID 87 (E): N 120.806 120.806 119.121 1.685 RESID 87 (E): HA 4.176 4.176 4.121 0.055 RESID 87 (E): C 178.381 178.381 178.153 0.228 RESID 87 (E): CA 58.909 58.909 58.105 0.804 RESID 87 (E): CB 29.652 29.652 29.732 -0.080 RESID 87 (E): H 8.431 8.431 7.875 0.556 RESID 88 (L): N 115.825 115.825 116.002 -0.177 RESID 88 (L): HA 4.356 4.356 4.470 -0.114 RESID 88 (L): C 177.442 177.442 177.746 -0.304 RESID 88 (L): CA 54.577 54.577 55.223 -0.646 RESID 88 (L): CB 43.500 43.500 42.767 0.733 RESID 88 (L): H 7.547 7.547 7.956 -0.409 RESID 89 (G): N 109.579 109.579 106.669 2.910 RESID 89 (G): C 174.321 174.321 174.157 0.164 RESID 89 (G): CA 46.508 46.508 45.516 0.992 RESID 89 (G): H 7.934 7.934 7.972 -0.038 RESID 90 (A): N 120.990 120.990 121.651 -0.661 RESID 90 (A): HA 4.649 4.649 4.302 0.347 RESID 90 (A): C 177.053 177.053 176.281 0.772 RESID 90 (A): CA 51.074 51.074 53.077 -2.003 RESID 90 (A): CB 21.819 21.819 20.379 1.440 RESID 90 (A): H 8.017 8.017 7.586 0.431 RESID 91 (K): N 120.615 120.615 116.847 3.768 RESID 91 (K): HA 4.416 4.416 4.608 -0.192 RESID 91 (K): C 175.765 175.765 174.905 0.860 RESID 91 (K): CA 56.179 56.179 55.223 0.956 RESID 91 (K): CB 32.742 32.742 34.959 -2.217 RESID 91 (K): H 8.366 8.366 8.045 0.321 RESID 92 (Q): N 119.273 119.273 118.315 0.958 RESID 92 (Q): HA 5.161 5.161 4.474 0.687 RESID 92 (Q): C 175.136 175.136 174.905 0.231 RESID 92 (Q): CA 54.110 54.110 55.255 -1.145 RESID 92 (Q): CB 30.681 30.681 30.430 0.251 RESID 92 (Q): H 8.495 8.495 8.403 0.092 RESID 93 (S): N 117.003 117.003 112.538 4.465 RESID 93 (S): HA 4.781 4.781 4.756 0.025 RESID 93 (S): C 173.735 173.735 173.581 0.154 RESID 93 (S): CA 57.819 57.819 57.137 0.682 RESID 93 (S): CB 64.648 64.648 65.007 -0.359 RESID 93 (S): H 8.441 8.441 8.159 0.282 RESID 94 (T): HA 4.781 4.781 4.642 0.139 RESID 94 (T): CA 61.111 61.111 60.941 0.170 RESID 94 (T): CB 71.032 71.032 68.980 2.052 RESID 95 (T): N 119.923 119.923 121.055 -1.132 RESID 95 (T): HA 5.098 5.098 5.263 -0.165 RESID 95 (T): CA 60.438 60.438 59.980 0.458 RESID 95 (T): CB 70.780 70.780 70.719 0.061 RESID 95 (T): H 8.762 8.762 8.459 0.303 RESID 96 (T): HA 4.367 4.367 4.287 0.080 RESID 96 (T): CA 61.740 61.740 62.502 -0.762 RESID 96 (T): CB 70.992 70.992 69.392 1.600 RESID 97 (T): N 120.315 120.315 119.469 0.846 RESID 97 (T): HA 5.363 5.363 3.559 1.804 RESID 97 (T): CA 61.379 61.379 60.345 1.034 RESID 97 (T): CB 71.216 71.216 69.769 1.447 RESID 97 (T): H 8.999 8.999 8.261 0.738 RESID 98 (D): HA 5.192 5.192 4.505 0.687 RESID 98 (D): C 175.672 175.672 176.450 -0.778 RESID 98 (D): CA 52.593 52.593 56.739 -4.146 RESID 98 (D): CB 41.735 41.735 40.283 1.452 RESID 99 (G): N 111.919 111.919 106.725 5.194 RESID 99 (G): C 174.049 174.049 175.361 -1.312 RESID 99 (G): CA 45.026 45.026 46.755 -1.729 RESID 99 (G): H 7.817 7.817 7.844 -0.027 RESID 100 (D): HA 4.554 4.554 4.691 -0.137 RESID 100 (D): C 177.518 177.518 175.345 2.173 RESID 100 (D): CA 57.488 57.488 55.226 2.262 RESID 100 (D): CB 41.637 41.637 42.056 -0.418 RESID 101 (T): N 112.835 112.835 110.781 2.054 RESID 101 (T): HA 4.613 4.613 4.717 -0.104 RESID 101 (T): C 173.003 173.003 173.491 -0.488 RESID 101 (T): CA 60.857 60.857 60.538 0.319 RESID 101 (T): CB 70.589 70.589 70.664 -0.075 RESID 101 (T): H 7.819 7.819 7.661 0.158 RESID 102 (F): N 126.633 126.633 127.251 -0.618 RESID 102 (F): HA 4.891 4.891 5.028 -0.137 RESID 102 (F): C 173.286 173.286 173.964 -0.678 RESID 102 (F): CA 57.173 57.173 58.019 -0.846 RESID 102 (F): CB 40.719 40.719 39.986 0.733 RESID 102 (F): H 8.581 8.581 8.810 -0.229 RESID 103 (E): N 125.528 125.528 129.482 -3.954 RESID 103 (E): HA 5.237 5.237 5.235 0.002 RESID 103 (E): C 173.851 173.851 174.636 -0.785 RESID 103 (E): CA 54.060 54.060 54.571 -0.511 RESID 103 (E): CB 34.318 34.318 33.185 1.133 RESID 103 (E): H 7.986 7.986 8.936 -0.950 RESID 104 (V): N 124.582 124.582 127.953 -3.371 RESID 104 (V): HA 4.644 4.644 4.599 0.045 RESID 104 (V): C 173.763 173.763 174.661 -0.898 RESID 104 (V): CA 59.963 59.963 61.590 -1.627 RESID 104 (V): CB 34.370 34.370 33.350 1.020 RESID 104 (V): H 9.245 9.245 8.630 0.615 RESID 105 (E): N 127.755 127.755 128.061 -0.306 RESID 105 (E): HA 5.252 5.252 5.028 0.224 RESID 105 (E): C 174.572 174.572 175.550 -0.978 RESID 105 (E): CA 54.359 54.359 54.755 -0.396 RESID 105 (E): CB 32.818 32.818 31.646 1.172 RESID 105 (E): H 9.040 9.040 8.812 0.228 RESID 106 (V): N 127.452 127.452 125.630 1.822 RESID 106 (V): HA 4.768 4.768 4.200 0.568 RESID 106 (V): C 174.692 174.692 174.976 -0.284 RESID 106 (V): CA 60.423 60.423 61.647 -1.224 RESID 106 (V): CB 34.142 34.142 32.322 1.820 RESID 106 (V): H 9.315 9.315 8.624 0.691 RESID 107 (I): N 127.006 127.006 129.027 -2.021 RESID 107 (I): HA 4.617 4.617 4.169 0.448 RESID 107 (I): C 176.187 176.187 175.032 1.155 RESID 107 (I): CA 60.406 60.406 59.467 0.939 RESID 107 (I): CB 38.521 38.521 35.890 2.631 RESID 107 (I): H 8.814 8.814 8.078 0.736 RESID 108 (L): N 128.313 128.313 129.582 -1.269 RESID 108 (L): HA 4.757 4.757 4.583 0.174 RESID 108 (L): C 176.058 176.058 175.661 0.397 RESID 108 (L): CA 54.124 54.124 53.837 0.287 RESID 108 (L): CB 43.074 43.074 42.550 0.524 RESID 108 (L): H 8.652 8.652 7.955 0.697 RESID 109 (E): HA 4.532 4.532 4.510 0.022 RESID 109 (E): C 175.408 175.408 175.621 -0.213 RESID 109 (E): CA 55.361 55.361 56.065 -0.704 RESID 109 (E): CB 30.647 30.647 29.760 0.887 RESID 110 (L): N 125.467 125.467 126.597 -1.130 RESID 110 (L): HA 4.401 4.401 4.634 -0.233 RESID 110 (L): C 176.854 176.854 177.162 -0.308 RESID 110 (L): CA 54.969 54.969 54.533 0.436 RESID 110 (L): CB 42.515 42.515 41.396 1.119 RESID 110 (L): H 8.402 8.402 8.545 -0.143 RESID 111 (E): N 121.575 121.575 119.235 2.340 RESID 111 (E): HA 4.261 4.261 4.021 0.240 RESID 111 (E): CA 56.521 56.521 58.154 -1.633 RESID 111 (E): CB 30.291 30.291 29.630 0.661 RESID 111 (E): H 8.607 8.607 8.203 0.404 N HA C CA CB H RESID 4 (K): ----- 0.326 1.627 -0.191 0.460 ----- RESID 5 (E): 2.005 -0.194 0.529 1.077 -0.709 0.188 RESID 6 (L): -2.539 0.031 -1.196 0.380 0.157 -0.438 RESID 7 (R): -2.191 0.447 -0.017 -1.303 2.868 -0.223 RESID 8 (V): -2.146 -0.309 -0.797 -0.186 1.843 1.256 RESID 9 (E): -0.401 -0.068 0.084 0.822 -0.363 -0.350 RESID 10 (I): 1.453 0.508 -0.259 -0.295 1.501 0.608 RESID 11 (K): -4.447 0.445 0.597 0.209 1.993 0.811 RESID 12 (I): -6.271 0.933 0.171 -0.375 1.769 0.701 RESID 13 (D): -0.159 0.186 0.149 -1.825 2.102 0.861 RESID 14 (C): -1.430 0.085 -1.663 -0.438 -0.920 1.278 RESID 15 (G): 1.492 ----- 1.041 0.619 ----- 0.459 RESID 16 (N): ----- 0.010 1.860 0.637 -2.454 ----- RESID 17 (D): -1.029 -0.151 -0.998 -0.154 -1.198 -0.137 RESID 18 (D): -1.452 -0.070 0.715 -0.005 1.148 0.034 RESID 19 (K): -1.895 0.169 1.683 -0.836 -0.813 0.404 RESID 20 (E): -1.408 0.304 0.702 -0.219 0.768 0.158 RESID 21 (T): -3.559 -0.079 0.146 0.703 0.535 0.140 RESID 22 (T): 2.296 0.046 -0.511 1.534 -0.646 -0.068 RESID 23 (Y): 0.762 0.028 -1.663 -0.617 1.792 0.558 RESID 24 (D): -4.144 -0.631 -2.201 -0.311 0.250 -0.146 RESID 25 (L): 5.345 -0.790 0.467 -0.519 -2.152 0.753 RESID 26 (Y): 7.895 -0.096 1.280 -0.256 -3.416 0.310 RESID 27 (F): -3.013 0.237 0.008 3.192 0.915 -0.330 RESID 28 (S): -5.148 0.150 0.008 -0.776 -0.812 -0.137 RESID 29 (K): 6.445 0.092 -0.665 -0.437 -2.994 0.131 RESID 30 (A): ----- 0.018 ----- -0.048 0.452 ----- RESID 31 (E): -0.776 0.085 0.156 0.135 -0.105 0.143 RESID 32 (E): 1.555 0.073 0.592 0.184 0.034 -0.483 RESID 33 (A): -0.110 -0.027 0.580 0.190 -0.236 0.192 RESID 34 (K): 2.071 0.126 0.427 -0.352 0.139 -0.359 RESID 35 (E): 0.258 0.108 0.683 -0.081 -0.149 0.514 RESID 36 (L): 0.491 0.017 -1.575 -0.025 0.973 0.234 RESID 37 (L): -0.988 0.073 -0.357 0.840 0.626 -0.645 RESID 38 (K): -2.062 -0.154 -0.859 0.023 0.631 -0.582 RESID 39 (K): -1.490 0.091 0.488 0.142 0.643 -0.276 RESID 40 (V): -0.255 -0.039 0.886 -0.045 -0.113 0.910 RESID 41 (A): -1.335 0.011 -0.512 -0.304 0.503 0.042 RESID 42 (E): -0.661 -0.112 0.040 0.513 0.127 -0.017 RESID 43 (K): 0.189 0.125 0.799 0.503 0.318 0.066 RESID 44 (A): 0.227 0.235 -0.308 -0.077 -0.477 0.314 RESID 45 (A): -1.416 0.028 -0.216 0.542 -0.299 0.439 RESID 46 (D): -1.100 -0.003 -0.545 0.466 0.840 -0.006 RESID 47 (K): 0.599 -0.071 -0.338 1.634 0.385 -0.021 RESID 48 (I): 0.119 -0.149 1.661 0.464 0.330 0.411 RESID 49 (K): 0.735 -0.098 0.960 1.038 0.076 0.692 RESID 50 (K): 1.039 0.000 2.134 1.024 -0.404 0.550 RESID 51 (Q): -2.559 0.112 2.528 0.157 -0.374 0.736 RESID 52 (G): -3.970 ----- -0.008 1.028 ----- -0.408 RESID 53 (C): -6.757 0.028 -1.541 0.439 1.975 -0.829 RESID 54 (K): -2.759 0.122 -2.281 -2.085 0.902 0.601 RESID 55 (R): -0.338 0.674 0.864 -1.048 0.252 0.254 RESID 56 (V): -3.525 0.414 -1.714 -0.955 0.883 0.065 RESID 57 (K): 1.504 0.559 -0.316 -0.190 -0.732 -0.001 RESID 58 (I): 3.841 0.694 0.805 -0.167 -1.319 0.627 RESID 59 (R): -3.996 1.277 1.337 -1.088 2.459 0.553 RESID 60 (F): -13.775 -0.243 -0.431 0.507 -1.413 -0.116 RESID 61 (E): -4.673 0.104 2.189 0.603 -0.159 1.686 RESID 62 (K): -6.202 -0.269 2.723 3.272 -0.721 -0.122 RESID 63 (K): -4.503 -0.490 1.238 2.046 -2.129 -0.267 RESID 64 (G): ----- ----- -0.565 -0.069 ----- ----- RESID 65 (L): -1.357 0.342 1.069 -1.713 1.238 -0.509 RESID 66 (D): 9.722 0.019 0.273 -1.029 -1.339 0.559 RESID 67 (D): -3.143 -0.077 0.544 1.095 0.111 -0.172 RESID 68 (D): -0.441 -0.182 0.152 0.794 0.235 -0.031 RESID 69 (A): 0.287 -0.364 0.107 0.208 0.741 0.480 RESID 70 (R): -2.923 -0.370 -0.004 1.048 0.665 0.327 RESID 71 (K): -0.706 -0.209 1.082 0.297 0.313 0.059 RESID 72 (K): 0.790 -0.193 0.380 1.451 1.077 0.090 RESID 73 (A): 1.839 0.215 -0.797 0.703 0.096 0.750 RESID 74 (K): -0.688 0.430 -0.663 1.049 0.525 0.419 RESID 75 (K): -1.702 -0.047 0.413 0.474 0.101 -0.032 RESID 76 (W): -0.017 0.179 -0.068 0.114 0.791 0.149 RESID 77 (A): 0.310 0.074 -0.854 0.694 0.061 1.253 RESID 78 (L): -2.073 0.102 0.487 0.169 0.006 0.624 RESID 79 (E): 2.115 0.048 0.776 0.201 -0.055 0.343 RESID 80 (V): 2.446 -0.076 -0.472 -0.143 -0.253 0.503 RESID 81 (A): 1.174 -0.156 -0.872 0.298 0.084 0.150 RESID 82 (N): -1.690 -0.081 -0.139 0.495 0.789 -0.184 RESID 83 (K): 1.038 0.075 0.231 0.133 0.137 0.433 RESID 84 (I): 1.927 -0.236 -0.722 1.159 0.884 0.933 RESID 85 (A): ----- -0.142 0.187 0.615 -0.280 0.000 RESID 86 (N): 0.417 0.025 1.251 0.458 0.198 0.337 RESID 87 (E): 1.685 0.055 0.228 0.804 -0.080 0.556 RESID 88 (L): -0.177 -0.114 -0.304 -0.646 0.733 -0.409 RESID 89 (G): 2.910 ----- 0.164 0.992 ----- -0.038 RESID 90 (A): -0.661 0.347 0.772 -2.003 1.440 0.431 RESID 91 (K): 3.768 -0.192 0.860 0.956 -2.217 0.321 RESID 92 (Q): 0.958 0.687 0.231 -1.145 0.251 0.092 RESID 93 (S): 4.465 0.025 0.154 0.682 -0.359 0.282 RESID 94 (T): ----- 0.139 ----- 0.170 2.052 ----- RESID 95 (T): -1.132 -0.165 ----- 0.458 0.061 0.303 RESID 96 (T): ----- 0.080 ----- -0.762 1.600 ----- RESID 97 (T): 0.846 1.804 ----- 1.034 1.447 0.738 RESID 98 (D): ----- 0.687 -0.778 -4.146 1.452 ----- RESID 99 (G): 5.194 ----- -1.312 -1.729 ----- -0.027 RESID 100 (D): ----- -0.137 2.173 2.262 -0.418 ----- RESID 101 (T): 2.054 -0.104 -0.488 0.319 -0.075 0.158 RESID 102 (F): -0.618 -0.137 -0.678 -0.846 0.733 -0.229 RESID 103 (E): -3.954 0.002 -0.785 -0.511 1.133 -0.950 RESID 104 (V): -3.371 0.045 -0.898 -1.627 1.020 0.615 RESID 105 (E): -0.306 0.224 -0.978 -0.396 1.172 0.228 RESID 106 (V): 1.822 0.568 -0.284 -1.224 1.820 0.691 RESID 107 (I): -2.021 0.448 1.155 0.939 2.631 0.736 RESID 108 (L): -1.269 0.174 0.397 0.287 0.524 0.697 RESID 109 (E): ----- 0.022 -0.213 -0.704 0.887 ----- RESID 110 (L): -1.130 -0.233 -0.308 0.436 1.119 -0.143 RESID 111 (E): 2.340 0.240 ----- -1.633 0.661 0.404 DATA CS_STAT_INFO N RMS: 3.166 ppm Count: 98 Average Difference: 0.464 +/- 3.148 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 104 Average Difference: -0.079 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.990 ppm Count: 102 Average Difference: -0.119 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 1.026 ppm Count: 109 Average Difference: -0.093 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 1.150 ppm Count: 104 Average Difference: -0.283 +/- 1.120 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 99 Average Difference: -0.229 +/- 0.466 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.120 4.120 4.365 -0.245 RESID 2 (A): CA 52.161 52.161 51.864 0.297 RESID 2 (A): CB 19.392 19.392 18.724 0.668 RESID 4 (K): HA 4.378 4.378 4.259 0.119 RESID 4 (K): C 176.563 176.563 176.773 -0.210 RESID 4 (K): CA 56.384 56.384 56.731 -0.347 RESID 4 (K): CB 33.156 33.156 33.580 -0.424 RESID 5 (E): N 122.511 122.511 120.813 1.698 RESID 5 (E): HA 4.377 4.377 4.316 0.061 RESID 5 (E): C 176.099 176.099 175.848 0.251 RESID 5 (E): CA 56.384 56.384 56.061 0.323 RESID 5 (E): CB 29.803 29.803 28.384 1.419 RESID 5 (E): H 8.601 8.601 8.778 -0.177 RESID 6 (L): N 124.063 124.063 122.828 1.235 RESID 6 (L): HA 4.399 4.399 4.409 -0.010 RESID 6 (L): C 175.082 175.082 175.969 -0.887 RESID 6 (L): CA 54.725 54.725 54.267 0.458 RESID 6 (L): CB 42.213 42.213 41.732 0.481 RESID 6 (L): H 8.409 8.409 7.827 0.582 RESID 7 (R): N 122.244 122.244 125.960 -3.716 RESID 7 (R): HA 4.445 4.445 4.353 0.092 RESID 7 (R): C 174.768 174.768 175.010 -0.242 RESID 7 (R): CA 54.690 54.690 56.152 -1.462 RESID 7 (R): CB 32.090 32.090 30.337 1.753 RESID 7 (R): H 8.016 8.016 8.410 -0.394 RESID 8 (V): N 123.767 123.767 128.120 -4.353 RESID 8 (V): HA 4.292 4.292 4.591 -0.299 RESID 8 (V): C 173.562 173.562 174.465 -0.903 RESID 8 (V): CA 60.842 60.842 61.538 -0.696 RESID 8 (V): CB 34.184 34.184 32.601 1.583 RESID 8 (V): H 8.659 8.659 8.353 0.306 RESID 9 (E): N 127.779 127.779 128.803 -1.024 RESID 9 (E): HA 4.890 4.890 5.326 -0.436 RESID 9 (E): C 175.446 175.446 175.824 -0.378 RESID 9 (E): CA 55.483 55.483 54.581 0.902 RESID 9 (E): CB 30.750 30.750 31.102 -0.352 RESID 9 (E): H 8.513 8.513 8.475 0.038 RESID 10 (I): N 127.770 127.770 126.116 1.654 RESID 10 (I): HA 4.900 4.900 4.341 0.559 RESID 10 (I): C 174.981 174.981 175.254 -0.273 RESID 10 (I): CA 58.424 58.424 59.188 -0.764 RESID 10 (I): CB 38.645 38.645 37.288 1.357 RESID 10 (I): H 9.199 9.199 8.311 0.888 RESID 11 (K): N 125.866 125.866 129.765 -3.899 RESID 11 (K): HA 5.438 5.438 4.533 0.905 RESID 11 (K): C 175.835 175.835 174.938 0.897 RESID 11 (K): CA 54.817 54.817 54.449 0.368 RESID 11 (K): CB 35.060 35.060 33.316 1.744 RESID 11 (K): H 9.257 9.257 8.829 0.428 RESID 12 (I): N 121.799 121.799 127.807 -6.008 RESID 12 (I): HA 5.299 5.299 4.355 0.944 RESID 12 (I): C 175.132 175.132 174.332 0.800 RESID 12 (I): CA 59.134 59.134 59.004 0.130 RESID 12 (I): CB 39.666 39.666 37.217 2.449 RESID 12 (I): H 9.075 9.075 8.727 0.348 RESID 13 (D): N 129.263 129.263 128.691 0.572 RESID 13 (D): HA 5.209 5.209 4.934 0.275 RESID 13 (D): C 175.898 175.898 174.128 1.770 RESID 13 (D): CA 52.731 52.731 53.347 -0.616 RESID 13 (D): CB 43.750 43.750 42.039 1.711 RESID 13 (D): H 9.415 9.415 8.565 0.850 RESID 14 (C): N 122.767 122.767 123.249 -0.482 RESID 14 (C): HA 4.932 4.932 4.784 0.148 RESID 14 (C): C 174.228 174.228 173.046 1.182 RESID 14 (C): CA 58.269 58.269 57.208 1.061 RESID 14 (C): CB 28.447 28.447 29.979 -1.532 RESID 14 (C): H 9.274 9.274 8.529 0.745 RESID 15 (G): N 110.606 110.606 109.688 0.918 RESID 15 (G): C 173.986 173.986 173.174 0.812 RESID 15 (G): CA 45.892 45.892 44.768 1.124 RESID 15 (G): H 8.919 8.919 8.636 0.283 RESID 16 (N): HA 4.796 4.796 4.764 0.032 RESID 16 (N): C 175.157 175.157 175.092 0.065 RESID 16 (N): CA 53.181 53.181 52.787 0.394 RESID 16 (N): CB 38.955 38.955 39.568 -0.613 RESID 17 (D): N 118.767 118.767 118.124 0.643 RESID 17 (D): HA 4.589 4.589 4.420 0.169 RESID 17 (D): C 175.493 175.493 175.893 -0.400 RESID 17 (D): CA 54.533 54.533 55.264 -0.730 RESID 17 (D): CB 40.992 40.992 40.219 0.773 RESID 17 (D): H 8.409 8.409 8.113 0.296 RESID 18 (D): N 119.912 119.912 118.176 1.736 RESID 18 (D): HA 4.606 4.606 4.406 0.200 RESID 18 (D): C 175.870 175.870 176.533 -0.663 RESID 18 (D): CA 54.242 54.242 55.163 -0.921 RESID 18 (D): CB 41.116 41.116 40.959 0.157 RESID 18 (D): H 8.291 8.291 8.295 -0.004 RESID 19 (K): N 120.828 120.828 116.839 3.989 RESID 19 (K): HA 4.439 4.439 4.025 0.414 RESID 19 (K): C 176.121 176.121 175.035 1.086 RESID 19 (K): CA 55.646 55.646 56.552 -0.906 RESID 19 (K): CB 33.015 33.015 32.932 0.083 RESID 19 (K): H 8.140 8.140 7.835 0.305 RESID 20 (E): N 123.292 123.292 120.188 3.104 RESID 20 (E): HA 4.540 4.540 4.180 0.360 RESID 20 (E): C 176.413 176.413 176.280 0.133 RESID 20 (E): CA 56.518 56.518 57.129 -0.611 RESID 20 (E): CB 30.543 30.543 29.512 1.031 RESID 20 (E): H 8.645 8.645 8.425 0.220 RESID 21 (T): N 119.747 119.747 119.438 0.309 RESID 21 (T): HA 4.517 4.517 4.587 -0.070 RESID 21 (T): C 173.148 173.148 173.211 -0.063 RESID 21 (T): CA 61.989 61.989 60.652 1.337 RESID 21 (T): CB 70.485 70.485 69.496 0.989 RESID 21 (T): H 8.589 8.589 8.331 0.258 RESID 22 (T): N 119.539 119.539 123.070 -3.531 RESID 22 (T): HA 5.342 5.342 5.050 0.292 RESID 22 (T): C 173.148 173.148 173.645 -0.497 RESID 22 (T): CA 60.977 60.977 61.377 -0.400 RESID 22 (T): CB 70.490 70.490 70.990 -0.500 RESID 22 (T): H 8.191 8.191 8.376 -0.185 RESID 23 (Y): N 123.279 123.279 125.162 -1.883 RESID 23 (Y): HA 4.654 4.654 4.622 0.032 RESID 23 (Y): C 173.400 173.400 174.847 -1.447 RESID 23 (Y): CA 56.982 56.982 57.250 -0.268 RESID 23 (Y): CB 42.318 42.318 40.518 1.800 RESID 23 (Y): H 9.268 9.268 8.564 0.704 RESID 24 (D): N 121.837 121.837 124.982 -3.145 RESID 24 (D): HA 4.844 4.844 5.005 -0.161 RESID 24 (D): C 173.400 173.400 175.532 -2.132 RESID 24 (D): CA 53.469 53.469 54.072 -0.603 RESID 24 (D): CB 41.941 41.941 40.982 0.959 RESID 24 (D): H 8.484 8.484 8.657 -0.173 RESID 25 (L): N 126.268 126.268 120.027 6.241 RESID 25 (L): HA 4.100 4.100 4.839 -0.739 RESID 25 (L): C 174.677 174.677 174.551 0.126 RESID 25 (L): CA 52.733 52.733 53.239 -0.505 RESID 25 (L): CB 42.626 42.626 44.847 -2.221 RESID 25 (L): H 8.619 8.619 8.237 0.382 RESID 26 (Y): N 123.695 123.695 117.312 6.383 RESID 26 (Y): HA 4.635 4.635 5.361 -0.726 RESID 26 (Y): C 176.833 176.833 175.853 0.980 RESID 26 (Y): CA 56.282 56.282 56.392 -0.110 RESID 26 (Y): CB 38.143 38.143 40.657 -2.514 RESID 26 (Y): H 8.465 8.465 8.402 0.063 RESID 27 (F): N 119.951 119.951 126.503 -6.552 RESID 27 (F): HA 4.786 4.786 4.538 0.248 RESID 27 (F): C 176.205 176.205 174.909 1.296 RESID 27 (F): CA 60.136 60.136 57.676 2.460 RESID 27 (F): CB 38.455 38.455 37.865 0.590 RESID 27 (F): H 7.991 7.991 8.783 -0.792 RESID 28 (S): N 114.987 114.987 120.430 -5.443 RESID 28 (S): HA 4.455 4.455 4.460 -0.005 RESID 28 (S): C 174.517 174.517 173.529 0.988 RESID 28 (S): CA 59.489 59.489 59.571 -0.082 RESID 28 (S): CB 62.828 62.828 64.080 -1.252 RESID 28 (S): H 8.508 8.508 7.974 0.534 RESID 29 (K): N 123.721 123.721 117.366 6.355 RESID 29 (K): HA 4.653 4.653 4.032 0.621 RESID 29 (K): C 175.954 175.954 174.585 1.369 RESID 29 (K): CA 54.695 54.695 55.202 -0.507 RESID 29 (K): CB 31.548 31.548 34.392 -2.845 RESID 29 (K): H 7.723 7.723 7.030 0.693 RESID 30 (A): HA 4.072 4.072 3.995 0.077 RESID 30 (A): CA 55.547 55.547 54.267 1.280 RESID 30 (A): CB 18.771 18.771 18.835 -0.064 RESID 31 (E): N 117.703 117.703 118.805 -1.102 RESID 31 (E): HA 4.178 4.178 4.079 0.099 RESID 31 (E): C 179.251 179.251 178.585 0.666 RESID 31 (E): CA 59.596 59.596 59.312 0.284 RESID 31 (E): CB 28.599 28.599 29.149 -0.550 RESID 31 (E): H 9.034 9.034 8.768 0.266 RESID 32 (E): N 121.084 121.084 119.019 2.065 RESID 32 (E): HA 4.185 4.185 4.006 0.179 RESID 32 (E): C 179.251 179.251 178.532 0.719 RESID 32 (E): CA 59.217 59.217 59.063 0.154 RESID 32 (E): CB 29.331 29.331 29.242 0.089 RESID 32 (E): H 8.046 8.046 8.428 -0.382 RESID 33 (A): N 122.906 122.906 121.608 1.298 RESID 33 (A): HA 4.090 4.090 3.915 0.175 RESID 33 (A): C 180.244 180.244 179.899 0.345 RESID 33 (A): CA 55.519 55.519 55.295 0.223 RESID 33 (A): CB 17.968 17.968 17.882 0.086 RESID 33 (A): H 8.383 8.383 8.011 0.372 RESID 34 (K): N 119.560 119.560 119.157 0.403 RESID 34 (K): HA 4.190 4.190 4.227 -0.037 RESID 34 (K): C 179.198 179.198 178.376 0.822 RESID 34 (K): CA 59.481 59.481 59.359 0.122 RESID 34 (K): CB 32.452 32.452 32.203 0.249 RESID 34 (K): H 7.885 7.885 7.946 -0.061 RESID 35 (E): N 121.053 121.053 120.161 0.892 RESID 35 (E): HA 4.181 4.181 4.119 0.062 RESID 35 (E): C 179.288 179.288 178.987 0.301 RESID 35 (E): CA 59.391 59.391 59.372 0.019 RESID 35 (E): CB 29.344 29.344 29.560 -0.216 RESID 35 (E): H 8.042 8.042 7.638 0.404 RESID 36 (L): N 121.053 121.053 120.163 0.890 RESID 36 (L): HA 4.237 4.237 4.141 0.096 RESID 36 (L): C 177.982 177.982 179.519 -1.537 RESID 36 (L): CA 57.737 57.737 57.538 0.199 RESID 36 (L): CB 41.941 41.941 40.886 1.055 RESID 36 (L): H 8.434 8.434 8.036 0.398 RESID 37 (L): N 120.035 120.035 120.999 -0.964 RESID 37 (L): HA 3.616 3.616 3.911 -0.295 RESID 37 (L): C 178.070 178.070 178.289 -0.219 RESID 37 (L): CA 59.549 59.549 58.782 0.767 RESID 37 (L): CB 42.148 42.148 41.780 0.368 RESID 37 (L): H 7.883 7.883 8.491 -0.608 RESID 38 (K): N 116.604 116.604 118.883 -2.279 RESID 38 (K): HA 3.796 3.796 3.907 -0.111 RESID 38 (K): C 178.246 178.246 178.891 -0.645 RESID 38 (K): CA 59.515 59.515 59.634 -0.119 RESID 38 (K): CB 32.595 32.595 32.276 0.319 RESID 38 (K): H 7.102 7.102 7.651 -0.549 RESID 39 (K): N 118.823 118.823 119.364 -0.541 RESID 39 (K): HA 4.155 4.155 3.954 0.201 RESID 39 (K): C 179.464 179.464 179.167 0.297 RESID 39 (K): CA 59.126 59.126 59.539 -0.413 RESID 39 (K): CB 32.694 32.694 32.498 0.196 RESID 39 (K): H 7.752 7.752 7.799 -0.047 RESID 40 (V): N 119.336 119.336 118.920 0.416 RESID 40 (V): HA 3.353 3.353 3.393 -0.040 RESID 40 (V): C 178.612 178.612 177.666 0.946 RESID 40 (V): CA 66.336 66.336 66.006 0.330 RESID 40 (V): CB 31.152 31.152 31.356 -0.204 RESID 40 (V): H 8.925 8.925 7.828 1.097 RESID 41 (A): N 120.709 120.709 122.209 -1.500 RESID 41 (A): HA 3.895 3.895 3.948 -0.053 RESID 41 (A): C 179.163 179.163 179.164 -0.001 RESID 41 (A): CA 55.025 55.025 55.395 -0.370 RESID 41 (A): CB 18.695 18.695 18.109 0.586 RESID 41 (A): H 8.001 8.001 7.969 0.032 RESID 42 (E): N 117.330 117.330 118.778 -1.448 RESID 42 (E): HA 3.936 3.936 4.027 -0.091 RESID 42 (E): C 179.452 179.452 178.949 0.503 RESID 42 (E): CA 59.611 59.611 59.412 0.199 RESID 42 (E): CB 29.739 29.739 29.617 0.122 RESID 42 (E): H 8.197 8.197 7.999 0.198 RESID 43 (K): N 119.586 119.586 118.962 0.624 RESID 43 (K): HA 4.198 4.198 4.435 -0.237 RESID 43 (K): C 179.595 179.595 179.031 0.564 RESID 43 (K): CA 58.769 58.769 57.820 0.949 RESID 43 (K): CB 32.071 32.071 31.767 0.304 RESID 43 (K): H 8.119 8.119 7.738 0.381 RESID 44 (A): N 121.948 121.948 121.832 0.116 RESID 44 (A): HA 4.266 4.266 4.101 0.165 RESID 44 (A): C 178.937 178.937 179.385 -0.448 RESID 44 (A): CA 54.990 54.990 55.144 -0.154 RESID 44 (A): CB 17.801 17.801 18.278 -0.477 RESID 44 (A): H 8.396 8.396 8.172 0.224 RESID 45 (A): N 118.814 118.814 120.155 -1.341 RESID 45 (A): HA 3.957 3.957 3.936 0.021 RESID 45 (A): C 178.887 178.887 179.310 -0.423 RESID 45 (A): CA 55.568 55.568 54.787 0.781 RESID 45 (A): CB 18.027 18.027 18.189 -0.162 RESID 45 (A): H 8.519 8.519 7.901 0.618 RESID 46 (D): N 116.930 116.930 119.864 -2.934 RESID 46 (D): HA 4.399 4.399 4.353 0.046 RESID 46 (D): C 178.020 178.020 178.753 -0.733 RESID 46 (D): CA 57.640 57.640 57.653 -0.013 RESID 46 (D): CB 41.836 41.836 40.500 1.336 RESID 46 (D): H 7.852 7.852 7.952 -0.100 RESID 47 (K): N 119.467 119.467 119.317 0.150 RESID 47 (K): HA 4.093 4.093 4.133 -0.040 RESID 47 (K): C 178.924 178.924 179.111 -0.187 RESID 47 (K): CA 59.672 59.672 58.855 0.817 RESID 47 (K): CB 32.511 32.511 32.205 0.306 RESID 47 (K): H 7.692 7.692 7.640 0.052 RESID 48 (I): N 119.929 119.929 119.181 0.748 RESID 48 (I): HA 3.740 3.740 3.933 -0.193 RESID 48 (I): C 179.025 179.025 177.676 1.349 RESID 48 (I): CA 64.978 64.978 65.148 -0.171 RESID 48 (I): CB 38.292 38.292 37.827 0.465 RESID 48 (I): H 8.585 8.585 7.682 0.903 RESID 49 (K): N 119.534 119.534 119.702 -0.168 RESID 49 (K): HA 4.017 4.017 4.092 -0.075 RESID 49 (K): C 179.025 179.025 178.269 0.756 RESID 49 (K): CA 59.647 59.647 58.941 0.706 RESID 49 (K): CB 32.601 32.601 32.694 -0.093 RESID 49 (K): H 8.353 8.353 7.793 0.560 RESID 50 (K): N 117.423 117.423 115.700 1.723 RESID 50 (K): HA 4.216 4.216 4.165 0.051 RESID 50 (K): C 178.510 178.510 177.615 0.895 RESID 50 (K): CA 58.497 58.497 58.533 -0.036 RESID 50 (K): CB 33.322 33.322 32.835 0.487 RESID 50 (K): H 7.996 7.996 8.131 -0.135 RESID 51 (Q): N 115.137 115.137 117.005 -1.868 RESID 51 (Q): HA 4.481 4.481 4.369 0.112 RESID 51 (Q): C 177.292 177.292 175.615 1.677 RESID 51 (Q): CA 56.007 56.007 55.815 0.192 RESID 51 (Q): CB 29.940 29.940 32.369 -2.429 RESID 51 (Q): H 8.384 8.384 7.803 0.581 RESID 52 (G): N 109.119 109.119 109.127 -0.008 RESID 52 (G): C 174.391 174.391 173.915 0.476 RESID 52 (G): CA 46.560 46.560 44.919 1.641 RESID 52 (G): H 8.218 8.218 8.160 0.058 RESID 53 (C): N 116.935 116.935 120.646 -3.711 RESID 53 (C): HA 4.485 4.485 4.594 -0.109 RESID 53 (C): C 173.989 173.989 175.289 -1.300 RESID 53 (C): CA 58.148 58.148 57.105 1.043 RESID 53 (C): CB 28.714 28.714 25.731 2.983 RESID 53 (C): H 7.623 7.623 8.711 -1.088 RESID 54 (K): N 120.659 120.659 122.561 -1.902 RESID 54 (K): HA 4.500 4.500 4.148 0.352 RESID 54 (K): C 174.793 174.793 176.535 -1.742 RESID 54 (K): CA 56.326 56.326 58.637 -2.311 RESID 54 (K): CB 33.710 33.710 32.895 0.815 RESID 54 (K): H 8.765 8.765 7.952 0.813 RESID 55 (R): N 117.927 117.927 118.827 -0.900 RESID 55 (R): HA 5.443 5.443 4.975 0.468 RESID 55 (R): C 174.517 174.517 175.424 -0.907 RESID 55 (R): CA 54.589 54.589 55.321 -0.732 RESID 55 (R): CB 33.616 33.616 31.360 2.256 RESID 55 (R): H 7.603 7.603 8.068 -0.465 RESID 56 (V): N 122.079 122.079 126.780 -4.701 RESID 56 (V): HA 4.825 4.825 4.396 0.429 RESID 56 (V): C 173.311 173.311 174.606 -1.295 RESID 56 (V): CA 60.285 60.285 61.377 -1.092 RESID 56 (V): CB 34.930 34.930 34.707 0.223 RESID 56 (V): H 8.853 8.853 8.968 -0.115 RESID 57 (K): N 125.849 125.849 126.235 -0.386 RESID 57 (K): HA 5.604 5.604 4.714 0.890 RESID 57 (K): C 174.881 174.881 174.993 -0.112 RESID 57 (K): CA 54.738 54.738 55.001 -0.263 RESID 57 (K): CB 35.935 35.935 34.371 1.564 RESID 57 (K): H 8.819 8.819 8.649 0.170 RESID 58 (I): N 125.213 125.213 125.265 -0.052 RESID 58 (I): HA 5.167 5.167 4.346 0.821 RESID 58 (I): C 174.981 174.981 174.683 0.298 RESID 58 (I): CA 60.596 60.596 60.962 -0.366 RESID 58 (I): CB 40.859 40.859 38.706 2.152 RESID 58 (I): H 9.204 9.204 8.324 0.880 RESID 59 (R): N 124.047 124.047 127.177 -3.130 RESID 59 (R): HA 6.101 6.101 5.114 0.987 RESID 59 (R): C 175.144 175.144 174.885 0.259 RESID 59 (R): CA 54.091 54.091 54.664 -0.573 RESID 59 (R): CB 36.035 36.035 33.628 2.407 RESID 59 (R): H 9.467 9.467 8.379 1.088 RESID 60 (F): N 113.223 113.223 123.535 -10.312 RESID 60 (F): HA 5.204 5.204 5.155 0.049 RESID 60 (F): C 173.110 173.110 173.158 -0.048 RESID 60 (F): CA 56.931 56.931 56.859 0.072 RESID 60 (F): CB 42.380 42.380 43.854 -1.474 RESID 60 (F): H 8.451 8.451 8.754 -0.303 RESID 61 (E): N 121.333 121.333 125.468 -4.135 RESID 61 (E): HA 4.644 4.644 4.562 0.082 RESID 61 (E): C 177.147 177.147 174.659 2.488 RESID 61 (E): CA 55.965 55.965 54.827 1.138 RESID 61 (E): CB 30.698 30.698 30.682 0.016 RESID 61 (E): H 9.572 9.572 7.876 1.696 RESID 62 (K): N 121.311 121.311 124.989 -3.678 RESID 62 (K): HA 4.343 4.343 4.223 0.120 RESID 62 (K): C 177.398 177.398 175.129 2.269 RESID 62 (K): CA 58.185 58.185 55.750 2.435 RESID 62 (K): CB 32.937 32.937 32.212 0.725 RESID 62 (K): H 8.160 8.160 7.918 0.242 RESID 63 (K): N 120.742 120.742 125.217 -4.475 RESID 63 (K): HA 4.118 4.118 4.520 -0.402 RESID 63 (K): C 177.015 177.015 177.455 -0.440 RESID 63 (K): CA 58.693 58.693 57.052 1.641 RESID 63 (K): CB 31.677 31.677 34.167 -2.490 RESID 63 (K): H 8.028 8.028 8.143 -0.115 RESID 64 (G): C 174.039 174.039 173.744 0.295 RESID 64 (G): CA 44.863 44.863 44.600 0.263 RESID 65 (L): N 119.849 119.849 116.580 3.269 RESID 65 (L): HA 4.624 4.624 4.867 -0.243 RESID 65 (L): C 177.493 177.493 175.413 2.080 RESID 65 (L): CA 54.128 54.128 51.843 2.285 RESID 65 (L): CB 43.686 43.686 42.952 0.734 RESID 65 (L): H 7.836 7.836 7.292 0.544 RESID 66 (D): N 123.296 123.296 119.396 3.900 RESID 66 (D): HA 4.672 4.672 4.709 -0.037 RESID 66 (D): C 175.471 175.471 176.390 -0.919 RESID 66 (D): CA 52.820 52.820 54.032 -1.212 RESID 66 (D): CB 41.017 41.017 42.026 -1.009 RESID 66 (D): H 8.226 8.226 8.461 -0.235 RESID 67 (D): N 118.859 118.859 120.426 -1.567 RESID 67 (D): HA 4.243 4.243 4.267 -0.024 RESID 67 (D): C 178.121 178.121 178.140 -0.019 RESID 67 (D): CA 58.473 58.473 57.156 1.317 RESID 67 (D): CB 41.067 41.067 41.165 -0.098 RESID 67 (D): H 8.529 8.529 8.535 -0.006 RESID 68 (D): N 119.187 119.187 119.420 -0.233 RESID 68 (D): HA 4.340 4.340 4.424 -0.084 RESID 68 (D): C 177.807 177.807 178.199 -0.392 RESID 68 (D): CA 57.481 57.481 57.404 0.077 RESID 68 (D): CB 41.459 41.459 40.590 0.869 RESID 68 (D): H 8.244 8.244 8.389 -0.145 RESID 69 (A): N 122.537 122.537 121.792 0.745 RESID 69 (A): HA 3.628 3.628 4.063 -0.435 RESID 69 (A): C 179.452 179.452 179.607 -0.155 RESID 69 (A): CA 55.016 55.016 54.597 0.419 RESID 69 (A): CB 19.163 19.163 18.029 1.134 RESID 69 (A): H 8.191 8.191 8.142 0.049 RESID 70 (R): N 115.799 115.799 118.952 -3.153 RESID 70 (R): HA 3.723 3.723 3.986 -0.263 RESID 70 (R): C 178.183 178.183 178.126 0.057 RESID 70 (R): CA 60.348 60.348 58.630 1.718 RESID 70 (R): CB 30.612 30.612 29.910 0.702 RESID 70 (R): H 8.419 8.419 7.880 0.539 RESID 71 (K): N 118.170 118.170 119.574 -1.404 RESID 71 (K): HA 3.837 3.837 3.968 -0.131 RESID 71 (K): C 179.891 179.891 178.976 0.915 RESID 71 (K): CA 59.650 59.650 59.529 0.121 RESID 71 (K): CB 32.419 32.419 32.233 0.186 RESID 71 (K): H 7.781 7.781 7.692 0.089 RESID 72 (K): N 119.730 119.730 118.663 1.067 RESID 72 (K): HA 3.736 3.736 4.060 -0.324 RESID 72 (K): C 178.874 178.874 178.868 0.006 RESID 72 (K): CA 59.573 59.573 58.792 0.781 RESID 72 (K): CB 32.393 32.393 32.037 0.356 RESID 72 (K): H 7.835 7.835 7.973 -0.138 RESID 73 (A): N 123.068 123.068 120.895 2.173 RESID 73 (A): HA 3.755 3.755 3.846 -0.091 RESID 73 (A): C 178.246 178.246 179.388 -1.142 RESID 73 (A): CA 55.350 55.350 54.581 0.769 RESID 73 (A): CB 17.646 17.646 17.423 0.223 RESID 73 (A): H 8.343 8.343 7.608 0.735 RESID 74 (K): N 117.936 117.936 119.282 -1.346 RESID 74 (K): HA 3.644 3.644 3.907 -0.263 RESID 74 (K): C 177.694 177.694 178.624 -0.930 RESID 74 (K): CA 60.321 60.321 59.624 0.697 RESID 74 (K): CB 32.675 32.675 32.133 0.542 RESID 74 (K): H 7.934 7.934 7.938 -0.004 RESID 75 (K): N 116.863 116.863 119.392 -2.529 RESID 75 (K): HA 3.979 3.979 4.124 -0.145 RESID 75 (K): C 178.884 178.884 178.510 0.374 RESID 75 (K): CA 59.409 59.409 59.254 0.155 RESID 75 (K): CB 32.497 32.497 32.350 0.147 RESID 75 (K): H 7.371 7.371 7.438 -0.067 RESID 76 (W): N 121.108 121.108 121.492 -0.384 RESID 76 (W): HA 4.197 4.197 4.203 -0.006 RESID 76 (W): C 177.618 177.618 177.637 -0.019 RESID 76 (W): CA 61.726 61.726 61.556 0.170 RESID 76 (W): CB 29.993 29.993 29.427 0.566 RESID 76 (W): H 8.156 8.156 8.216 -0.060 RESID 77 (A): N 120.099 120.099 120.787 -0.688 RESID 77 (A): HA 4.099 4.099 3.764 0.335 RESID 77 (A): C 179.125 179.125 179.611 -0.486 RESID 77 (A): CA 55.648 55.648 55.288 0.359 RESID 77 (A): CB 18.319 18.319 17.923 0.396 RESID 77 (A): H 8.883 8.883 8.252 0.631 RESID 78 (L): N 116.584 116.584 117.845 -1.261 RESID 78 (L): HA 4.131 4.131 4.091 0.040 RESID 78 (L): C 179.828 179.828 179.228 0.600 RESID 78 (L): CA 57.843 57.843 57.148 0.695 RESID 78 (L): CB 41.698 41.698 41.609 0.089 RESID 78 (L): H 8.238 8.238 7.330 0.908 RESID 79 (E): N 121.435 121.435 119.674 1.761 RESID 79 (E): HA 4.103 4.103 3.952 0.151 RESID 79 (E): C 180.004 180.004 179.268 0.736 RESID 79 (E): CA 59.370 59.370 59.206 0.164 RESID 79 (E): CB 29.122 29.122 29.087 0.035 RESID 79 (E): H 8.296 8.296 7.988 0.308 RESID 80 (V): N 122.863 122.863 119.533 3.330 RESID 80 (V): HA 3.355 3.355 3.346 0.009 RESID 80 (V): C 177.044 177.044 177.865 -0.821 RESID 80 (V): CA 66.469 66.469 66.361 0.109 RESID 80 (V): CB 30.698 30.698 30.968 -0.271 RESID 80 (V): H 8.603 8.603 8.013 0.590 RESID 81 (A): N 122.490 122.490 121.250 1.240 RESID 81 (A): HA 3.733 3.733 3.834 -0.101 RESID 81 (A): C 178.529 178.529 179.430 -0.901 RESID 81 (A): CA 55.645 55.645 55.344 0.301 RESID 81 (A): CB 18.415 18.415 18.223 0.193 RESID 81 (A): H 7.684 7.684 7.566 0.118 RESID 82 (N): N 114.569 114.569 115.437 -0.868 RESID 82 (N): HA 4.378 4.378 4.477 -0.099 RESID 82 (N): C 177.505 177.505 177.611 -0.106 RESID 82 (N): CA 56.203 56.203 55.957 0.246 RESID 82 (N): CB 38.834 38.834 38.526 0.308 RESID 82 (N): H 7.752 7.752 7.896 -0.144 RESID 83 (K): N 121.384 121.384 120.828 0.556 RESID 83 (K): HA 4.094 4.094 4.095 -0.001 RESID 83 (K): C 179.037 179.037 178.824 0.213 RESID 83 (K): CA 59.075 59.075 58.333 0.742 RESID 83 (K): CB 32.148 32.148 31.881 0.266 RESID 83 (K): H 8.343 8.343 7.954 0.389 RESID 84 (I): N 120.298 120.298 118.717 1.581 RESID 84 (I): HA 3.485 3.485 3.761 -0.276 RESID 84 (I): C 177.063 177.063 178.047 -0.984 RESID 84 (I): CA 66.188 66.188 64.866 1.322 RESID 84 (I): CB 38.388 38.388 37.903 0.485 RESID 84 (I): H 8.496 8.496 7.833 0.663 RESID 85 (A): HA 3.816 3.816 4.001 -0.185 RESID 85 (A): C 179.891 179.891 179.489 0.402 RESID 85 (A): CA 55.791 55.791 54.927 0.864 RESID 85 (A): CB 18.048 18.048 18.264 -0.216 RESID 85 (A): H 7.768 7.768 7.760 0.008 RESID 86 (N): N 116.155 116.155 117.137 -0.982 RESID 86 (N): HA 4.535 4.535 4.421 0.114 RESID 86 (N): C 178.423 178.423 178.178 0.245 RESID 86 (N): CA 56.106 56.106 55.846 0.259 RESID 86 (N): CB 38.784 38.784 38.664 0.120 RESID 86 (N): H 8.355 8.355 8.135 0.220 RESID 87 (E): N 120.806 120.806 119.940 0.866 RESID 87 (E): HA 4.176 4.176 4.113 0.063 RESID 87 (E): C 178.381 178.381 177.525 0.856 RESID 87 (E): CA 58.909 58.909 58.669 0.240 RESID 87 (E): CB 29.652 29.652 29.413 0.239 RESID 87 (E): H 8.431 8.431 7.878 0.553 RESID 88 (L): N 115.825 115.825 116.787 -0.962 RESID 88 (L): HA 4.356 4.356 4.663 -0.307 RESID 88 (L): C 177.442 177.442 177.551 -0.109 RESID 88 (L): CA 54.577 54.577 53.763 0.814 RESID 88 (L): CB 43.500 43.500 41.614 1.886 RESID 88 (L): H 7.547 7.547 7.735 -0.188 RESID 89 (G): N 109.579 109.579 108.393 1.186 RESID 89 (G): C 174.321 174.321 174.594 -0.273 RESID 89 (G): CA 46.508 46.508 46.151 0.357 RESID 89 (G): H 7.934 7.934 7.809 0.125 RESID 90 (A): N 120.990 120.990 123.375 -2.385 RESID 90 (A): HA 4.649 4.649 3.904 0.745 RESID 90 (A): C 177.053 177.053 175.919 1.134 RESID 90 (A): CA 51.074 51.074 53.158 -2.084 RESID 90 (A): CB 21.819 21.819 18.073 3.746 RESID 90 (A): H 8.017 8.017 7.834 0.183 RESID 91 (K): N 120.615 120.615 120.407 0.208 RESID 91 (K): HA 4.416 4.416 4.512 -0.096 RESID 91 (K): C 175.765 175.765 175.608 0.157 RESID 91 (K): CA 56.179 56.179 54.852 1.327 RESID 91 (K): CB 32.742 32.742 34.702 -1.960 RESID 91 (K): H 8.366 8.366 8.312 0.054 RESID 92 (Q): N 119.273 119.273 120.012 -0.739 RESID 92 (Q): HA 5.161 5.161 4.414 0.747 RESID 92 (Q): C 175.136 175.136 176.067 -0.931 RESID 92 (Q): CA 54.110 54.110 55.570 -1.460 RESID 92 (Q): CB 30.681 30.681 29.759 0.922 RESID 92 (Q): H 8.495 8.495 8.527 -0.032 RESID 93 (S): N 117.003 117.003 113.806 3.197 RESID 93 (S): HA 4.781 4.781 4.912 -0.131 RESID 93 (S): C 173.735 173.735 174.250 -0.515 RESID 93 (S): CA 57.819 57.819 56.853 0.966 RESID 93 (S): CB 64.648 64.648 65.206 -0.558 RESID 93 (S): H 8.441 8.441 8.245 0.196 RESID 94 (T): HA 4.781 4.781 4.506 0.275 RESID 94 (T): CA 61.111 61.111 61.096 0.015 RESID 94 (T): CB 71.032 71.032 70.001 1.031 RESID 95 (T): N 119.923 119.923 125.194 -5.271 RESID 95 (T): HA 5.098 5.098 4.409 0.689 RESID 95 (T): CA 60.438 60.438 61.745 -1.308 RESID 95 (T): CB 70.780 70.780 70.031 0.749 RESID 95 (T): H 8.762 8.762 8.528 0.234 RESID 96 (T): HA 4.367 4.367 4.642 -0.275 RESID 96 (T): CA 61.740 61.740 61.643 0.097 RESID 96 (T): CB 70.992 70.992 71.191 -0.199 RESID 97 (T): N 120.315 120.315 122.256 -1.941 RESID 97 (T): HA 5.363 5.363 4.778 0.585 RESID 97 (T): CA 61.379 61.379 61.646 -0.267 RESID 97 (T): CB 71.216 71.216 69.336 1.880 RESID 97 (T): H 8.999 8.999 8.649 0.350 RESID 98 (D): HA 5.192 5.192 4.813 0.379 RESID 98 (D): C 175.672 175.672 176.442 -0.770 RESID 98 (D): CA 52.593 52.593 52.382 0.211 RESID 98 (D): CB 41.735 41.735 43.405 -1.670 RESID 99 (G): N 111.919 111.919 107.850 4.069 RESID 99 (G): C 174.049 174.049 174.845 -0.796 RESID 99 (G): CA 45.026 45.026 46.358 -1.332 RESID 99 (G): H 7.817 7.817 8.423 -0.606 RESID 100 (D): HA 4.554 4.554 4.381 0.173 RESID 100 (D): C 177.518 177.518 175.136 2.382 RESID 100 (D): CA 57.488 57.488 56.018 1.470 RESID 100 (D): CB 41.637 41.637 40.317 1.320 RESID 101 (T): N 112.835 112.835 113.387 -0.552 RESID 101 (T): HA 4.613 4.613 4.949 -0.336 RESID 101 (T): C 173.003 173.003 172.598 0.405 RESID 101 (T): CA 60.857 60.857 61.810 -0.953 RESID 101 (T): CB 70.589 70.589 71.724 -1.135 RESID 101 (T): H 7.819 7.819 7.236 0.583 RESID 102 (F): N 126.633 126.633 126.054 0.579 RESID 102 (F): HA 4.891 4.891 5.231 -0.340 RESID 102 (F): C 173.286 173.286 173.044 0.242 RESID 102 (F): CA 57.173 57.173 56.575 0.598 RESID 102 (F): CB 40.719 40.719 42.486 -1.767 RESID 102 (F): H 8.581 8.581 9.329 -0.748 RESID 103 (E): N 125.528 125.528 128.718 -3.190 RESID 103 (E): HA 5.237 5.237 5.348 -0.111 RESID 103 (E): C 173.851 173.851 174.565 -0.714 RESID 103 (E): CA 54.060 54.060 53.840 0.220 RESID 103 (E): CB 34.318 34.318 33.341 0.977 RESID 103 (E): H 7.986 7.986 8.624 -0.638 RESID 104 (V): N 124.582 124.582 127.452 -2.870 RESID 104 (V): HA 4.644 4.644 4.649 -0.005 RESID 104 (V): C 173.763 173.763 174.710 -0.947 RESID 104 (V): CA 59.963 59.963 60.562 -0.599 RESID 104 (V): CB 34.370 34.370 31.902 2.468 RESID 104 (V): H 9.245 9.245 8.584 0.661 RESID 105 (E): N 127.755 127.755 129.078 -1.323 RESID 105 (E): HA 5.252 5.252 4.717 0.535 RESID 105 (E): C 174.572 174.572 175.171 -0.599 RESID 105 (E): CA 54.359 54.359 54.784 -0.425 RESID 105 (E): CB 32.818 32.818 31.618 1.200 RESID 105 (E): H 9.040 9.040 8.628 0.412 RESID 106 (V): N 127.452 127.452 127.883 -0.431 RESID 106 (V): HA 4.768 4.768 4.264 0.504 RESID 106 (V): C 174.692 174.692 174.242 0.450 RESID 106 (V): CA 60.423 60.423 61.085 -0.662 RESID 106 (V): CB 34.142 34.142 31.758 2.384 RESID 106 (V): H 9.315 9.315 8.896 0.419 RESID 107 (I): N 127.006 127.006 128.872 -1.866 RESID 107 (I): HA 4.617 4.617 4.494 0.123 RESID 107 (I): C 176.187 176.187 175.839 0.348 RESID 107 (I): CA 60.406 60.406 58.819 1.587 RESID 107 (I): CB 38.521 38.521 36.551 1.970 RESID 107 (I): H 8.814 8.814 8.497 0.317 RESID 108 (L): N 128.313 128.313 129.281 -0.968 RESID 108 (L): HA 4.757 4.757 4.412 0.345 RESID 108 (L): C 176.058 176.058 176.159 -0.101 RESID 108 (L): CA 54.124 54.124 54.150 -0.026 RESID 108 (L): CB 43.074 43.074 41.218 1.856 RESID 108 (L): H 8.652 8.652 8.842 -0.190 RESID 109 (E): HA 4.532 4.532 4.448 0.084 RESID 109 (E): C 175.408 175.408 175.841 -0.433 RESID 109 (E): CA 55.361 55.361 56.106 -0.745 RESID 109 (E): CB 30.647 30.647 28.874 1.773 RESID 110 (L): N 125.467 125.467 123.286 2.181 RESID 110 (L): HA 4.401 4.401 4.540 -0.139 RESID 110 (L): C 176.854 176.854 177.087 -0.233 RESID 110 (L): CA 54.969 54.969 54.946 0.023 RESID 110 (L): CB 42.515 42.515 42.664 -0.149 RESID 110 (L): H 8.402 8.402 8.071 0.331 RESID 111 (E): N 121.575 121.575 120.256 1.319 RESID 111 (E): HA 4.261 4.261 4.407 -0.146 RESID 111 (E): CA 56.521 56.521 57.117 -0.596 RESID 111 (E): CB 30.291 30.291 28.101 2.190 RESID 111 (E): H 8.607 8.607 8.436 0.171 N HA C CA CB H RESID 4 (K): ----- 0.119 -0.210 -0.347 -0.424 ----- RESID 5 (E): 1.698 0.061 0.251 0.323 1.419 -0.177 RESID 6 (L): 1.235 -0.010 -0.887 0.458 0.481 0.582 RESID 7 (R): -3.716 0.092 -0.242 -1.462 1.753 -0.394 RESID 8 (V): -4.353 -0.299 -0.903 -0.696 1.583 0.306 RESID 9 (E): -1.024 -0.436 -0.378 0.902 -0.352 0.038 RESID 10 (I): 1.654 0.559 -0.273 -0.764 1.357 0.888 RESID 11 (K): -3.899 0.905 0.897 0.368 1.744 0.428 RESID 12 (I): -6.008 0.944 0.800 0.130 2.449 0.348 RESID 13 (D): 0.572 0.275 1.770 -0.616 1.711 0.850 RESID 14 (C): -0.482 0.148 1.182 1.061 -1.532 0.745 RESID 15 (G): 0.918 ----- 0.812 1.124 ----- 0.283 RESID 16 (N): ----- 0.032 0.065 0.394 -0.613 ----- RESID 17 (D): 0.643 0.169 -0.400 -0.730 0.773 0.296 RESID 18 (D): 1.736 0.200 -0.663 -0.921 0.157 -0.004 RESID 19 (K): 3.989 0.414 1.086 -0.906 0.083 0.305 RESID 20 (E): 3.104 0.360 0.133 -0.611 1.031 0.220 RESID 21 (T): 0.309 -0.070 -0.063 1.337 0.989 0.258 RESID 22 (T): -3.531 0.292 -0.497 -0.400 -0.500 -0.185 RESID 23 (Y): -1.883 0.032 -1.447 -0.268 1.800 0.704 RESID 24 (D): -3.145 -0.161 -2.132 -0.603 0.959 -0.173 RESID 25 (L): 6.241 -0.739 0.126 -0.505 -2.221 0.382 RESID 26 (Y): 6.383 -0.726 0.980 -0.110 -2.514 0.063 RESID 27 (F): -6.552 0.248 1.296 2.460 0.590 -0.792 RESID 28 (S): -5.443 -0.005 0.988 -0.082 -1.252 0.534 RESID 29 (K): 6.355 0.621 1.369 -0.507 -2.845 0.693 RESID 30 (A): ----- 0.077 ----- 1.280 -0.064 ----- RESID 31 (E): -1.102 0.099 0.666 0.284 -0.550 0.266 RESID 32 (E): 2.065 0.179 0.719 0.154 0.089 -0.382 RESID 33 (A): 1.298 0.175 0.345 0.223 0.086 0.372 RESID 34 (K): 0.403 -0.037 0.822 0.122 0.249 -0.061 RESID 35 (E): 0.892 0.062 0.301 0.019 -0.216 0.404 RESID 36 (L): 0.890 0.096 -1.537 0.199 1.055 0.398 RESID 37 (L): -0.964 -0.295 -0.219 0.767 0.368 -0.608 RESID 38 (K): -2.279 -0.111 -0.645 -0.119 0.319 -0.549 RESID 39 (K): -0.541 0.201 0.297 -0.413 0.196 -0.047 RESID 40 (V): 0.416 -0.040 0.946 0.330 -0.204 1.097 RESID 41 (A): -1.500 -0.053 -0.001 -0.370 0.586 0.032 RESID 42 (E): -1.448 -0.091 0.503 0.199 0.122 0.198 RESID 43 (K): 0.624 -0.237 0.564 0.949 0.304 0.381 RESID 44 (A): 0.116 0.165 -0.448 -0.154 -0.477 0.224 RESID 45 (A): -1.341 0.021 -0.423 0.781 -0.162 0.618 RESID 46 (D): -2.934 0.046 -0.733 -0.013 1.336 -0.100 RESID 47 (K): 0.150 -0.040 -0.187 0.817 0.306 0.052 RESID 48 (I): 0.748 -0.193 1.349 -0.171 0.465 0.903 RESID 49 (K): -0.168 -0.075 0.756 0.706 -0.093 0.560 RESID 50 (K): 1.723 0.051 0.895 -0.036 0.487 -0.135 RESID 51 (Q): -1.868 0.112 1.677 0.192 -2.429 0.581 RESID 52 (G): -0.008 ----- 0.476 1.641 ----- 0.058 RESID 53 (C): -3.711 -0.109 -1.300 1.043 2.983 -1.088 RESID 54 (K): -1.902 0.352 -1.742 -2.311 0.815 0.813 RESID 55 (R): -0.900 0.468 -0.907 -0.732 2.256 -0.465 RESID 56 (V): -4.701 0.429 -1.295 -1.092 0.223 -0.115 RESID 57 (K): -0.386 0.890 -0.112 -0.263 1.564 0.170 RESID 58 (I): -0.052 0.821 0.298 -0.366 2.152 0.880 RESID 59 (R): -3.130 0.987 0.259 -0.573 2.407 1.088 RESID 60 (F): -10.312 0.049 -0.048 0.072 -1.474 -0.303 RESID 61 (E): -4.135 0.082 2.488 1.138 0.016 1.696 RESID 62 (K): -3.678 0.120 2.269 2.435 0.725 0.242 RESID 63 (K): -4.475 -0.402 -0.440 1.641 -2.490 -0.115 RESID 64 (G): ----- ----- 0.295 0.263 ----- ----- RESID 65 (L): 3.269 -0.243 2.080 2.285 0.734 0.544 RESID 66 (D): 3.900 -0.037 -0.919 -1.212 -1.009 -0.235 RESID 67 (D): -1.567 -0.024 -0.019 1.317 -0.098 -0.006 RESID 68 (D): -0.233 -0.084 -0.392 0.077 0.869 -0.145 RESID 69 (A): 0.745 -0.435 -0.155 0.419 1.134 0.049 RESID 70 (R): -3.153 -0.263 0.057 1.718 0.702 0.539 RESID 71 (K): -1.404 -0.131 0.915 0.121 0.186 0.089 RESID 72 (K): 1.067 -0.324 0.006 0.781 0.356 -0.138 RESID 73 (A): 2.173 -0.091 -1.142 0.769 0.223 0.735 RESID 74 (K): -1.346 -0.263 -0.930 0.697 0.542 -0.004 RESID 75 (K): -2.529 -0.145 0.374 0.155 0.147 -0.067 RESID 76 (W): -0.384 -0.006 -0.019 0.170 0.566 -0.060 RESID 77 (A): -0.688 0.335 -0.486 0.359 0.396 0.631 RESID 78 (L): -1.261 0.040 0.600 0.695 0.089 0.908 RESID 79 (E): 1.761 0.151 0.736 0.164 0.035 0.308 RESID 80 (V): 3.330 0.009 -0.821 0.109 -0.271 0.590 RESID 81 (A): 1.240 -0.101 -0.901 0.301 0.193 0.118 RESID 82 (N): -0.868 -0.099 -0.106 0.246 0.308 -0.144 RESID 83 (K): 0.556 -0.001 0.213 0.742 0.266 0.389 RESID 84 (I): 1.581 -0.276 -0.984 1.322 0.485 0.663 RESID 85 (A): ----- -0.185 0.402 0.864 -0.216 0.008 RESID 86 (N): -0.982 0.114 0.245 0.259 0.120 0.220 RESID 87 (E): 0.866 0.063 0.856 0.240 0.239 0.553 RESID 88 (L): -0.962 -0.307 -0.109 0.814 1.886 -0.188 RESID 89 (G): 1.186 ----- -0.273 0.357 ----- 0.125 RESID 90 (A): -2.385 0.745 1.134 -2.084 3.746 0.183 RESID 91 (K): 0.208 -0.096 0.157 1.327 -1.960 0.054 RESID 92 (Q): -0.739 0.747 -0.931 -1.460 0.922 -0.032 RESID 93 (S): 3.197 -0.131 -0.515 0.966 -0.558 0.196 RESID 94 (T): ----- 0.275 ----- 0.015 1.031 ----- RESID 95 (T): -5.271 0.689 ----- -1.308 0.749 0.234 RESID 96 (T): ----- -0.275 ----- 0.097 -0.199 ----- RESID 97 (T): -1.941 0.585 ----- -0.267 1.880 0.350 RESID 98 (D): ----- 0.379 -0.770 0.211 -1.670 ----- RESID 99 (G): 4.069 ----- -0.796 -1.332 ----- -0.606 RESID 100 (D): ----- 0.173 2.382 1.470 1.320 ----- RESID 101 (T): -0.552 -0.336 0.405 -0.953 -1.135 0.583 RESID 102 (F): 0.579 -0.340 0.242 0.598 -1.767 -0.748 RESID 103 (E): -3.190 -0.111 -0.714 0.220 0.977 -0.638 RESID 104 (V): -2.870 -0.005 -0.947 -0.599 2.468 0.661 RESID 105 (E): -1.323 0.535 -0.599 -0.425 1.200 0.412 RESID 106 (V): -0.431 0.504 0.450 -0.662 2.384 0.419 RESID 107 (I): -1.866 0.123 0.348 1.587 1.970 0.317 RESID 108 (L): -0.968 0.345 -0.101 -0.026 1.856 -0.190 RESID 109 (E): ----- 0.084 -0.433 -0.745 1.773 ----- RESID 110 (L): 2.181 -0.139 -0.233 0.023 -0.149 0.331 RESID 111 (E): 1.319 -0.146 ----- -0.596 2.190 0.171 DATA CS_STAT_INFO N RMS: 2.791 ppm Count: 98 Average Difference: 0.521 +/- 2.756 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 104 Average Difference: -0.076 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.887 ppm Count: 102 Average Difference: -0.077 +/- 0.888 ppm DATA CS_STAT_INFO CA RMS: 0.883 ppm Count: 109 Average Difference: -0.163 +/- 0.872 ppm DATA CS_STAT_INFO CB RMS: 1.288 ppm Count: 104 Average Difference: -0.415 +/- 1.226 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 99 Average Difference: -0.207 +/- 0.451 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.120 4.120 4.734 -0.614 RESID 2 (A): CA 52.161 52.161 51.814 0.347 RESID 2 (A): CB 19.392 19.392 20.869 -1.477 RESID 4 (K): HA 4.378 4.378 4.264 0.114 RESID 4 (K): C 176.563 176.563 175.423 1.140 RESID 4 (K): CA 56.384 56.384 55.903 0.481 RESID 4 (K): CB 33.156 33.156 30.171 2.986 RESID 5 (E): N 122.511 122.511 122.556 -0.045 RESID 5 (E): HA 4.377 4.377 4.566 -0.189 RESID 5 (E): C 176.099 176.099 174.817 1.282 RESID 5 (E): CA 56.384 56.384 56.133 0.251 RESID 5 (E): CB 29.803 29.803 32.308 -2.505 RESID 5 (E): H 8.601 8.601 8.050 0.551 RESID 6 (L): N 124.063 124.063 127.597 -3.534 RESID 6 (L): HA 4.399 4.399 4.453 -0.054 RESID 6 (L): C 175.082 175.082 176.679 -1.597 RESID 6 (L): CA 54.725 54.725 54.725 0.000 RESID 6 (L): CB 42.213 42.213 41.974 0.239 RESID 6 (L): H 8.409 8.409 8.759 -0.350 RESID 7 (R): N 122.244 122.244 123.935 -1.691 RESID 7 (R): HA 4.445 4.445 4.541 -0.096 RESID 7 (R): C 174.768 174.768 175.040 -0.272 RESID 7 (R): CA 54.690 54.690 55.430 -0.740 RESID 7 (R): CB 32.090 32.090 31.152 0.938 RESID 7 (R): H 8.016 8.016 8.188 -0.172 RESID 8 (V): N 123.767 123.767 119.079 4.688 RESID 8 (V): HA 4.292 4.292 4.943 -0.651 RESID 8 (V): C 173.562 173.562 174.857 -1.295 RESID 8 (V): CA 60.842 60.842 59.706 1.136 RESID 8 (V): CB 34.184 34.184 34.581 -0.397 RESID 8 (V): H 8.659 8.659 8.514 0.145 RESID 9 (E): N 127.779 127.779 126.125 1.654 RESID 9 (E): HA 4.890 4.890 4.692 0.198 RESID 9 (E): C 175.446 175.446 175.193 0.253 RESID 9 (E): CA 55.483 55.483 54.612 0.871 RESID 9 (E): CB 30.750 30.750 31.369 -0.619 RESID 9 (E): H 8.513 8.513 8.313 0.200 RESID 10 (I): N 127.770 127.770 128.163 -0.393 RESID 10 (I): HA 4.900 4.900 4.374 0.526 RESID 10 (I): C 174.981 174.981 174.864 0.117 RESID 10 (I): CA 58.424 58.424 59.662 -1.238 RESID 10 (I): CB 38.645 38.645 36.713 1.932 RESID 10 (I): H 9.199 9.199 8.252 0.947 RESID 11 (K): N 125.866 125.866 129.687 -3.821 RESID 11 (K): HA 5.438 5.438 4.921 0.517 RESID 11 (K): C 175.835 175.835 175.128 0.707 RESID 11 (K): CA 54.817 54.817 54.077 0.740 RESID 11 (K): CB 35.060 35.060 33.886 1.174 RESID 11 (K): H 9.257 9.257 8.825 0.432 RESID 12 (I): N 121.799 121.799 126.853 -5.054 RESID 12 (I): HA 5.299 5.299 4.304 0.995 RESID 12 (I): C 175.132 175.132 175.175 -0.043 RESID 12 (I): CA 59.134 59.134 58.807 0.327 RESID 12 (I): CB 39.666 39.666 37.755 1.911 RESID 12 (I): H 9.075 9.075 7.794 1.281 RESID 13 (D): N 129.263 129.263 125.668 3.595 RESID 13 (D): HA 5.209 5.209 4.667 0.542 RESID 13 (D): C 175.898 175.898 175.311 0.587 RESID 13 (D): CA 52.731 52.731 54.452 -1.721 RESID 13 (D): CB 43.750 43.750 42.557 1.193 RESID 13 (D): H 9.415 9.415 8.550 0.865 RESID 14 (C): N 122.767 122.767 124.289 -1.522 RESID 14 (C): HA 4.932 4.932 4.713 0.219 RESID 14 (C): C 174.228 174.228 173.250 0.978 RESID 14 (C): CA 58.269 58.269 58.850 -0.581 RESID 14 (C): CB 28.447 28.447 30.193 -1.746 RESID 14 (C): H 9.274 9.274 8.095 1.179 RESID 15 (G): N 110.606 110.606 110.544 0.062 RESID 15 (G): C 173.986 173.986 173.860 0.126 RESID 15 (G): CA 45.892 45.892 44.934 0.958 RESID 15 (G): H 8.919 8.919 8.236 0.683 RESID 16 (N): HA 4.796 4.796 5.037 -0.241 RESID 16 (N): C 175.157 175.157 175.541 -0.384 RESID 16 (N): CA 53.181 53.181 52.808 0.373 RESID 16 (N): CB 38.955 38.955 38.139 0.816 RESID 17 (D): N 118.767 118.767 121.562 -2.795 RESID 17 (D): HA 4.589 4.589 4.607 -0.018 RESID 17 (D): C 175.493 175.493 176.389 -0.896 RESID 17 (D): CA 54.533 54.533 56.052 -1.519 RESID 17 (D): CB 40.992 40.992 41.433 -0.441 RESID 17 (D): H 8.409 8.409 8.151 0.258 RESID 18 (D): N 119.912 119.912 118.762 1.150 RESID 18 (D): HA 4.606 4.606 4.900 -0.294 RESID 18 (D): C 175.870 175.870 175.027 0.843 RESID 18 (D): CA 54.242 54.242 53.742 0.500 RESID 18 (D): CB 41.116 41.116 43.366 -2.250 RESID 18 (D): H 8.291 8.291 8.065 0.226 RESID 19 (K): N 120.828 120.828 119.379 1.449 RESID 19 (K): HA 4.439 4.439 4.002 0.437 RESID 19 (K): C 176.121 176.121 175.070 1.051 RESID 19 (K): CA 55.646 55.646 56.579 -0.933 RESID 19 (K): CB 33.015 33.015 32.312 0.703 RESID 19 (K): H 8.140 8.140 8.396 -0.256 RESID 20 (E): N 123.292 123.292 123.872 -0.580 RESID 20 (E): HA 4.540 4.540 4.182 0.358 RESID 20 (E): C 176.413 176.413 176.032 0.381 RESID 20 (E): CA 56.518 56.518 56.449 0.069 RESID 20 (E): CB 30.543 30.543 30.225 0.318 RESID 20 (E): H 8.645 8.645 8.494 0.151 RESID 21 (T): N 119.747 119.747 122.942 -3.195 RESID 21 (T): HA 4.517 4.517 4.470 0.047 RESID 21 (T): C 173.148 173.148 173.055 0.093 RESID 21 (T): CA 61.989 61.989 60.653 1.336 RESID 21 (T): CB 70.485 70.485 68.949 1.536 RESID 21 (T): H 8.589 8.589 8.475 0.114 RESID 22 (T): N 119.539 119.539 121.362 -1.823 RESID 22 (T): HA 5.342 5.342 5.398 -0.056 RESID 22 (T): C 173.148 173.148 173.578 -0.430 RESID 22 (T): CA 60.977 60.977 59.871 1.106 RESID 22 (T): CB 70.490 70.490 71.145 -0.656 RESID 22 (T): H 8.191 8.191 7.998 0.193 RESID 23 (Y): N 123.279 123.279 123.912 -0.633 RESID 23 (Y): HA 4.654 4.654 4.631 0.023 RESID 23 (Y): C 173.400 173.400 175.400 -2.000 RESID 23 (Y): CA 56.982 56.982 57.725 -0.743 RESID 23 (Y): CB 42.318 42.318 40.550 1.768 RESID 23 (Y): H 9.268 9.268 8.153 1.115 RESID 24 (D): N 121.837 121.837 123.398 -1.561 RESID 24 (D): HA 4.844 4.844 4.713 0.131 RESID 24 (D): C 173.400 173.400 175.255 -1.855 RESID 24 (D): CA 53.469 53.469 54.369 -0.900 RESID 24 (D): CB 41.941 41.941 42.132 -0.190 RESID 24 (D): H 8.484 8.484 8.674 -0.190 RESID 25 (L): N 126.268 126.268 119.632 6.636 RESID 25 (L): HA 4.100 4.100 4.535 -0.435 RESID 25 (L): C 174.677 174.677 174.696 -0.019 RESID 25 (L): CA 52.733 52.733 53.897 -1.164 RESID 25 (L): CB 42.626 42.626 44.910 -2.284 RESID 25 (L): H 8.619 8.619 7.722 0.897 RESID 26 (Y): N 123.695 123.695 121.027 2.668 RESID 26 (Y): HA 4.635 4.635 4.836 -0.201 RESID 26 (Y): C 176.833 176.833 175.166 1.667 RESID 26 (Y): CA 56.282 56.282 56.535 -0.253 RESID 26 (Y): CB 38.143 38.143 38.742 -0.599 RESID 26 (Y): H 8.465 8.465 8.290 0.175 RESID 27 (F): N 119.951 119.951 125.604 -5.653 RESID 27 (F): HA 4.786 4.786 4.383 0.403 RESID 27 (F): C 176.205 176.205 174.752 1.453 RESID 27 (F): CA 60.136 60.136 58.724 1.412 RESID 27 (F): CB 38.455 38.455 39.526 -1.071 RESID 27 (F): H 7.991 7.991 8.586 -0.595 RESID 28 (S): N 114.987 114.987 118.842 -3.855 RESID 28 (S): HA 4.455 4.455 4.094 0.361 RESID 28 (S): C 174.517 174.517 173.126 1.391 RESID 28 (S): CA 59.489 59.489 57.959 1.530 RESID 28 (S): CB 62.828 62.828 65.146 -2.318 RESID 28 (S): H 8.508 8.508 8.335 0.173 RESID 29 (K): N 123.721 123.721 121.540 2.181 RESID 29 (K): HA 4.653 4.653 4.532 0.121 RESID 29 (K): C 175.954 175.954 176.317 -0.363 RESID 29 (K): CA 54.695 54.695 54.604 0.091 RESID 29 (K): CB 31.548 31.548 34.449 -2.901 RESID 29 (K): H 7.723 7.723 7.849 -0.126 RESID 30 (A): HA 4.072 4.072 4.332 -0.260 RESID 30 (A): CA 55.547 55.547 55.243 0.304 RESID 30 (A): CB 18.771 18.771 18.594 0.177 RESID 31 (E): N 117.703 117.703 118.915 -1.212 RESID 31 (E): HA 4.178 4.178 4.069 0.109 RESID 31 (E): C 179.251 179.251 178.901 0.350 RESID 31 (E): CA 59.596 59.596 59.867 -0.271 RESID 31 (E): CB 28.599 28.599 29.288 -0.689 RESID 31 (E): H 9.034 9.034 8.887 0.147 RESID 32 (E): N 121.084 121.084 119.032 2.052 RESID 32 (E): HA 4.185 4.185 4.136 0.049 RESID 32 (E): C 179.251 179.251 178.872 0.379 RESID 32 (E): CA 59.217 59.217 58.703 0.514 RESID 32 (E): CB 29.331 29.331 29.402 -0.071 RESID 32 (E): H 8.046 8.046 7.986 0.060 RESID 33 (A): N 122.906 122.906 122.570 0.336 RESID 33 (A): HA 4.090 4.090 4.017 0.073 RESID 33 (A): C 180.244 180.244 179.631 0.613 RESID 33 (A): CA 55.519 55.519 55.217 0.303 RESID 33 (A): CB 17.968 17.968 18.193 -0.225 RESID 33 (A): H 8.383 8.383 8.188 0.195 RESID 34 (K): N 119.560 119.560 117.351 2.209 RESID 34 (K): HA 4.190 4.190 4.169 0.021 RESID 34 (K): C 179.198 179.198 178.957 0.241 RESID 34 (K): CA 59.481 59.481 59.659 -0.178 RESID 34 (K): CB 32.452 32.452 32.380 0.072 RESID 34 (K): H 7.885 7.885 8.036 -0.151 RESID 35 (E): N 121.053 121.053 120.812 0.241 RESID 35 (E): HA 4.181 4.181 4.188 -0.007 RESID 35 (E): C 179.288 179.288 178.733 0.555 RESID 35 (E): CA 59.391 59.391 59.023 0.368 RESID 35 (E): CB 29.344 29.344 29.488 -0.144 RESID 35 (E): H 8.042 8.042 7.640 0.402 RESID 36 (L): N 121.053 121.053 120.452 0.601 RESID 36 (L): HA 4.237 4.237 4.243 -0.006 RESID 36 (L): C 177.982 177.982 179.533 -1.551 RESID 36 (L): CA 57.737 57.737 57.421 0.316 RESID 36 (L): CB 41.941 41.941 40.811 1.130 RESID 36 (L): H 8.434 8.434 8.046 0.388 RESID 37 (L): N 120.035 120.035 121.593 -1.558 RESID 37 (L): HA 3.616 3.616 3.878 -0.262 RESID 37 (L): C 178.070 178.070 178.095 -0.025 RESID 37 (L): CA 59.549 59.549 58.650 0.899 RESID 37 (L): CB 42.148 42.148 41.398 0.750 RESID 37 (L): H 7.883 7.883 8.754 -0.871 RESID 38 (K): N 116.604 116.604 118.404 -1.800 RESID 38 (K): HA 3.796 3.796 3.886 -0.090 RESID 38 (K): C 178.246 178.246 178.839 -0.593 RESID 38 (K): CA 59.515 59.515 59.718 -0.203 RESID 38 (K): CB 32.595 32.595 32.220 0.375 RESID 38 (K): H 7.102 7.102 7.716 -0.614 RESID 39 (K): N 118.823 118.823 119.133 -0.310 RESID 39 (K): HA 4.155 4.155 4.075 0.080 RESID 39 (K): C 179.464 179.464 178.888 0.576 RESID 39 (K): CA 59.126 59.126 59.344 -0.218 RESID 39 (K): CB 32.694 32.694 32.734 -0.040 RESID 39 (K): H 7.752 7.752 7.803 -0.051 RESID 40 (V): N 119.336 119.336 119.706 -0.370 RESID 40 (V): HA 3.353 3.353 3.366 -0.013 RESID 40 (V): C 178.612 178.612 177.726 0.886 RESID 40 (V): CA 66.336 66.336 66.177 0.159 RESID 40 (V): CB 31.152 31.152 31.600 -0.448 RESID 40 (V): H 8.925 8.925 8.138 0.787 RESID 41 (A): N 120.709 120.709 121.132 -0.423 RESID 41 (A): HA 3.895 3.895 3.915 -0.020 RESID 41 (A): C 179.163 179.163 179.612 -0.449 RESID 41 (A): CA 55.025 55.025 55.645 -0.620 RESID 41 (A): CB 18.695 18.695 18.128 0.567 RESID 41 (A): H 8.001 8.001 7.757 0.244 RESID 42 (E): N 117.330 117.330 118.491 -1.161 RESID 42 (E): HA 3.936 3.936 4.096 -0.160 RESID 42 (E): C 179.452 179.452 179.134 0.318 RESID 42 (E): CA 59.611 59.611 59.021 0.590 RESID 42 (E): CB 29.739 29.739 29.013 0.726 RESID 42 (E): H 8.197 8.197 7.825 0.372 RESID 43 (K): N 119.586 119.586 118.973 0.613 RESID 43 (K): HA 4.198 4.198 4.073 0.125 RESID 43 (K): C 179.595 179.595 178.903 0.692 RESID 43 (K): CA 58.769 58.769 58.222 0.547 RESID 43 (K): CB 32.071 32.071 31.561 0.510 RESID 43 (K): H 8.119 8.119 8.163 -0.044 RESID 44 (A): N 121.948 121.948 121.085 0.863 RESID 44 (A): HA 4.266 4.266 4.116 0.150 RESID 44 (A): C 178.937 178.937 178.728 0.209 RESID 44 (A): CA 54.990 54.990 54.787 0.203 RESID 44 (A): CB 17.801 17.801 18.196 -0.395 RESID 44 (A): H 8.396 8.396 8.243 0.153 RESID 45 (A): N 118.814 118.814 120.784 -1.970 RESID 45 (A): HA 3.957 3.957 3.939 0.018 RESID 45 (A): C 178.887 178.887 179.035 -0.148 RESID 45 (A): CA 55.568 55.568 54.819 0.749 RESID 45 (A): CB 18.027 18.027 18.358 -0.331 RESID 45 (A): H 8.519 8.519 7.790 0.729 RESID 46 (D): N 116.930 116.930 118.141 -1.211 RESID 46 (D): HA 4.399 4.399 4.380 0.019 RESID 46 (D): C 178.020 178.020 178.314 -0.294 RESID 46 (D): CA 57.640 57.640 57.691 -0.050 RESID 46 (D): CB 41.836 41.836 40.929 0.907 RESID 46 (D): H 7.852 7.852 8.140 -0.288 RESID 47 (K): N 119.467 119.467 118.280 1.187 RESID 47 (K): HA 4.093 4.093 4.130 -0.037 RESID 47 (K): C 178.924 178.924 179.001 -0.077 RESID 47 (K): CA 59.672 59.672 58.525 1.147 RESID 47 (K): CB 32.511 32.511 32.116 0.395 RESID 47 (K): H 7.692 7.692 7.311 0.381 RESID 48 (I): N 119.929 119.929 119.294 0.635 RESID 48 (I): HA 3.740 3.740 3.886 -0.146 RESID 48 (I): C 179.025 179.025 177.249 1.776 RESID 48 (I): CA 64.978 64.978 64.205 0.773 RESID 48 (I): CB 38.292 38.292 37.894 0.398 RESID 48 (I): H 8.585 8.585 8.078 0.507 RESID 49 (K): N 119.534 119.534 118.018 1.516 RESID 49 (K): HA 4.017 4.017 4.039 -0.022 RESID 49 (K): C 179.025 179.025 177.911 1.114 RESID 49 (K): CA 59.647 59.647 58.485 1.162 RESID 49 (K): CB 32.601 32.601 32.124 0.477 RESID 49 (K): H 8.353 8.353 7.833 0.520 RESID 50 (K): N 117.423 117.423 116.637 0.786 RESID 50 (K): HA 4.216 4.216 4.184 0.032 RESID 50 (K): C 178.510 178.510 176.920 1.590 RESID 50 (K): CA 58.497 58.497 58.265 0.232 RESID 50 (K): CB 33.322 33.322 33.434 -0.112 RESID 50 (K): H 7.996 7.996 7.761 0.235 RESID 51 (Q): N 115.137 115.137 117.635 -2.498 RESID 51 (Q): HA 4.481 4.481 4.480 0.001 RESID 51 (Q): C 177.292 177.292 175.037 2.255 RESID 51 (Q): CA 56.007 56.007 55.408 0.599 RESID 51 (Q): CB 29.940 29.940 31.024 -1.084 RESID 51 (Q): H 8.384 8.384 7.975 0.409 RESID 52 (G): N 109.119 109.119 112.771 -3.652 RESID 52 (G): C 174.391 174.391 174.196 0.195 RESID 52 (G): CA 46.560 46.560 45.370 1.190 RESID 52 (G): H 8.218 8.218 8.614 -0.396 RESID 53 (C): N 116.935 116.935 121.692 -4.757 RESID 53 (C): HA 4.485 4.485 4.494 -0.009 RESID 53 (C): C 173.989 173.989 175.903 -1.914 RESID 53 (C): CA 58.148 58.148 56.876 1.272 RESID 53 (C): CB 28.714 28.714 27.051 1.663 RESID 53 (C): H 7.623 7.623 8.212 -0.589 RESID 54 (K): N 120.659 120.659 123.603 -2.944 RESID 54 (K): HA 4.500 4.500 4.562 -0.062 RESID 54 (K): C 174.793 174.793 176.334 -1.541 RESID 54 (K): CA 56.326 56.326 56.950 -0.624 RESID 54 (K): CB 33.710 33.710 33.428 0.282 RESID 54 (K): H 8.765 8.765 8.532 0.233 RESID 55 (R): N 117.927 117.927 119.917 -1.990 RESID 55 (R): HA 5.443 5.443 4.610 0.833 RESID 55 (R): C 174.517 174.517 174.296 0.221 RESID 55 (R): CA 54.589 54.589 55.942 -1.353 RESID 55 (R): CB 33.616 33.616 32.278 1.338 RESID 55 (R): H 7.603 7.603 7.497 0.106 RESID 56 (V): N 122.079 122.079 126.201 -4.122 RESID 56 (V): HA 4.825 4.825 4.299 0.526 RESID 56 (V): C 173.311 173.311 174.479 -1.168 RESID 56 (V): CA 60.285 60.285 61.078 -0.793 RESID 56 (V): CB 34.930 34.930 34.684 0.247 RESID 56 (V): H 8.853 8.853 8.774 0.079 RESID 57 (K): N 125.849 125.849 125.692 0.157 RESID 57 (K): HA 5.604 5.604 4.652 0.952 RESID 57 (K): C 174.881 174.881 174.808 0.073 RESID 57 (K): CA 54.738 54.738 55.428 -0.690 RESID 57 (K): CB 35.935 35.935 34.758 1.177 RESID 57 (K): H 8.819 8.819 8.315 0.504 RESID 58 (I): N 125.213 125.213 126.014 -0.801 RESID 58 (I): HA 5.167 5.167 4.382 0.785 RESID 58 (I): C 174.981 174.981 174.829 0.152 RESID 58 (I): CA 60.596 60.596 60.844 -0.248 RESID 58 (I): CB 40.859 40.859 38.846 2.013 RESID 58 (I): H 9.204 9.204 8.684 0.520 RESID 59 (R): N 124.047 124.047 126.955 -2.908 RESID 59 (R): HA 6.101 6.101 4.849 1.252 RESID 59 (R): C 175.144 175.144 174.937 0.207 RESID 59 (R): CA 54.091 54.091 54.763 -0.672 RESID 59 (R): CB 36.035 36.035 33.573 2.462 RESID 59 (R): H 9.467 9.467 8.765 0.702 RESID 60 (F): N 113.223 113.223 123.342 -10.119 RESID 60 (F): HA 5.204 5.204 5.080 0.124 RESID 60 (F): C 173.110 173.110 173.245 -0.135 RESID 60 (F): CA 56.931 56.931 56.843 0.088 RESID 60 (F): CB 42.380 42.380 43.570 -1.190 RESID 60 (F): H 8.451 8.451 8.433 0.018 RESID 61 (E): N 121.333 121.333 125.892 -4.559 RESID 61 (E): HA 4.644 4.644 4.438 0.206 RESID 61 (E): C 177.147 177.147 174.743 2.404 RESID 61 (E): CA 55.965 55.965 56.074 -0.109 RESID 61 (E): CB 30.698 30.698 30.702 -0.004 RESID 61 (E): H 9.572 9.572 8.102 1.470 RESID 62 (K): N 121.311 121.311 122.979 -1.668 RESID 62 (K): HA 4.343 4.343 4.318 0.025 RESID 62 (K): C 177.398 177.398 176.276 1.122 RESID 62 (K): CA 58.185 58.185 55.593 2.592 RESID 62 (K): CB 32.937 32.937 35.029 -2.092 RESID 62 (K): H 8.160 8.160 8.419 -0.259 RESID 63 (K): N 120.742 120.742 122.031 -1.289 RESID 63 (K): HA 4.118 4.118 4.099 0.019 RESID 63 (K): C 177.015 177.015 176.823 0.192 RESID 63 (K): CA 58.693 58.693 57.959 0.734 RESID 63 (K): CB 31.677 31.677 31.080 0.597 RESID 63 (K): H 8.028 8.028 7.485 0.543 RESID 64 (G): C 174.039 174.039 174.061 -0.022 RESID 64 (G): CA 44.863 44.863 44.860 0.003 RESID 65 (L): N 119.849 119.849 119.654 0.195 RESID 65 (L): HA 4.624 4.624 4.854 -0.230 RESID 65 (L): C 177.493 177.493 175.833 1.660 RESID 65 (L): CA 54.128 54.128 53.964 0.164 RESID 65 (L): CB 43.686 43.686 42.188 1.498 RESID 65 (L): H 7.836 7.836 7.456 0.380 RESID 66 (D): N 123.296 123.296 119.541 3.755 RESID 66 (D): HA 4.672 4.672 4.746 -0.074 RESID 66 (D): C 175.471 175.471 177.178 -1.707 RESID 66 (D): CA 52.820 52.820 54.742 -1.922 RESID 66 (D): CB 41.017 41.017 41.807 -0.790 RESID 66 (D): H 8.226 8.226 8.462 -0.236 RESID 67 (D): N 118.859 118.859 120.520 -1.661 RESID 67 (D): HA 4.243 4.243 4.366 -0.123 RESID 67 (D): C 178.121 178.121 177.764 0.357 RESID 67 (D): CA 58.473 58.473 57.357 1.116 RESID 67 (D): CB 41.067 41.067 40.978 0.089 RESID 67 (D): H 8.529 8.529 8.772 -0.243 RESID 68 (D): N 119.187 119.187 120.286 -1.099 RESID 68 (D): HA 4.340 4.340 4.473 -0.133 RESID 68 (D): C 177.807 177.807 178.197 -0.390 RESID 68 (D): CA 57.481 57.481 57.268 0.213 RESID 68 (D): CB 41.459 41.459 41.002 0.457 RESID 68 (D): H 8.244 8.244 8.435 -0.191 RESID 69 (A): N 122.537 122.537 122.674 -0.137 RESID 69 (A): HA 3.628 3.628 4.527 -0.899 RESID 69 (A): C 179.452 179.452 179.965 -0.513 RESID 69 (A): CA 55.016 55.016 55.070 -0.054 RESID 69 (A): CB 19.163 19.163 18.165 0.998 RESID 69 (A): H 8.191 8.191 8.222 -0.031 RESID 70 (R): N 115.799 115.799 118.841 -3.042 RESID 70 (R): HA 3.723 3.723 4.104 -0.381 RESID 70 (R): C 178.183 178.183 178.217 -0.034 RESID 70 (R): CA 60.348 60.348 59.130 1.218 RESID 70 (R): CB 30.612 30.612 30.087 0.525 RESID 70 (R): H 8.419 8.419 8.342 0.077 RESID 71 (K): N 118.170 118.170 119.305 -1.135 RESID 71 (K): HA 3.837 3.837 4.051 -0.214 RESID 71 (K): C 179.891 179.891 179.114 0.777 RESID 71 (K): CA 59.650 59.650 58.724 0.926 RESID 71 (K): CB 32.419 32.419 31.983 0.436 RESID 71 (K): H 7.781 7.781 7.594 0.187 RESID 72 (K): N 119.730 119.730 118.787 0.943 RESID 72 (K): HA 3.736 3.736 4.059 -0.323 RESID 72 (K): C 178.874 178.874 178.877 -0.003 RESID 72 (K): CA 59.573 59.573 58.535 1.038 RESID 72 (K): CB 32.393 32.393 31.929 0.464 RESID 72 (K): H 7.835 7.835 8.034 -0.199 RESID 73 (A): N 123.068 123.068 121.759 1.309 RESID 73 (A): HA 3.755 3.755 3.855 -0.100 RESID 73 (A): C 178.246 178.246 179.329 -1.083 RESID 73 (A): CA 55.350 55.350 54.788 0.562 RESID 73 (A): CB 17.646 17.646 17.740 -0.094 RESID 73 (A): H 8.343 8.343 7.725 0.618 RESID 74 (K): N 117.936 117.936 119.282 -1.346 RESID 74 (K): HA 3.644 3.644 3.998 -0.354 RESID 74 (K): C 177.694 177.694 178.726 -1.032 RESID 74 (K): CA 60.321 60.321 59.214 1.107 RESID 74 (K): CB 32.675 32.675 32.059 0.616 RESID 74 (K): H 7.934 7.934 7.694 0.240 RESID 75 (K): N 116.863 116.863 119.312 -2.449 RESID 75 (K): HA 3.979 3.979 4.097 -0.118 RESID 75 (K): C 178.884 178.884 178.430 0.454 RESID 75 (K): CA 59.409 59.409 59.381 0.028 RESID 75 (K): CB 32.497 32.497 32.168 0.329 RESID 75 (K): H 7.371 7.371 7.706 -0.335 RESID 76 (W): N 121.108 121.108 121.349 -0.241 RESID 76 (W): HA 4.197 4.197 4.113 0.084 RESID 76 (W): C 177.618 177.618 177.668 -0.050 RESID 76 (W): CA 61.726 61.726 61.419 0.307 RESID 76 (W): CB 29.993 29.993 29.249 0.744 RESID 76 (W): H 8.156 8.156 7.973 0.183 RESID 77 (A): N 120.099 120.099 120.492 -0.393 RESID 77 (A): HA 4.099 4.099 3.747 0.352 RESID 77 (A): C 179.125 179.125 179.470 -0.345 RESID 77 (A): CA 55.648 55.648 54.918 0.730 RESID 77 (A): CB 18.319 18.319 18.442 -0.123 RESID 77 (A): H 8.883 8.883 8.221 0.662 RESID 78 (L): N 116.584 116.584 118.400 -1.816 RESID 78 (L): HA 4.131 4.131 4.058 0.073 RESID 78 (L): C 179.828 179.828 179.121 0.707 RESID 78 (L): CA 57.843 57.843 56.986 0.856 RESID 78 (L): CB 41.698 41.698 41.704 -0.006 RESID 78 (L): H 8.238 8.238 7.444 0.794 RESID 79 (E): N 121.435 121.435 119.901 1.534 RESID 79 (E): HA 4.103 4.103 3.954 0.149 RESID 79 (E): C 180.004 180.004 179.280 0.724 RESID 79 (E): CA 59.370 59.370 59.270 0.100 RESID 79 (E): CB 29.122 29.122 29.067 0.055 RESID 79 (E): H 8.296 8.296 8.056 0.240 RESID 80 (V): N 122.863 122.863 119.324 3.539 RESID 80 (V): HA 3.355 3.355 3.385 -0.030 RESID 80 (V): C 177.044 177.044 177.823 -0.779 RESID 80 (V): CA 66.469 66.469 66.136 0.333 RESID 80 (V): CB 30.698 30.698 31.005 -0.307 RESID 80 (V): H 8.603 8.603 7.828 0.775 RESID 81 (A): N 122.490 122.490 121.682 0.808 RESID 81 (A): HA 3.733 3.733 3.854 -0.121 RESID 81 (A): C 178.529 178.529 179.251 -0.722 RESID 81 (A): CA 55.645 55.645 55.330 0.315 RESID 81 (A): CB 18.415 18.415 18.269 0.146 RESID 81 (A): H 7.684 7.684 7.420 0.264 RESID 82 (N): N 114.569 114.569 115.487 -0.918 RESID 82 (N): HA 4.378 4.378 4.475 -0.097 RESID 82 (N): C 177.505 177.505 177.610 -0.105 RESID 82 (N): CA 56.203 56.203 56.015 0.188 RESID 82 (N): CB 38.834 38.834 38.563 0.271 RESID 82 (N): H 7.752 7.752 8.310 -0.558 RESID 83 (K): N 121.384 121.384 121.806 -0.422 RESID 83 (K): HA 4.094 4.094 4.055 0.039 RESID 83 (K): C 179.037 179.037 178.776 0.261 RESID 83 (K): CA 59.075 59.075 59.005 0.070 RESID 83 (K): CB 32.148 32.148 32.236 -0.088 RESID 83 (K): H 8.343 8.343 7.778 0.565 RESID 84 (I): N 120.298 120.298 118.570 1.728 RESID 84 (I): HA 3.485 3.485 3.742 -0.257 RESID 84 (I): C 177.063 177.063 177.764 -0.701 RESID 84 (I): CA 66.188 66.188 64.898 1.290 RESID 84 (I): CB 38.388 38.388 37.759 0.629 RESID 84 (I): H 8.496 8.496 7.549 0.947 RESID 85 (A): HA 3.816 3.816 3.935 -0.119 RESID 85 (A): C 179.891 179.891 179.253 0.638 RESID 85 (A): CA 55.791 55.791 55.271 0.520 RESID 85 (A): CB 18.048 18.048 18.268 -0.220 RESID 85 (A): H 7.768 7.768 8.385 -0.617 RESID 86 (N): N 116.155 116.155 115.376 0.779 RESID 86 (N): HA 4.535 4.535 4.536 -0.001 RESID 86 (N): C 178.423 178.423 177.282 1.141 RESID 86 (N): CA 56.106 56.106 55.397 0.709 RESID 86 (N): CB 38.784 38.784 38.437 0.347 RESID 86 (N): H 8.355 8.355 7.848 0.507 RESID 87 (E): N 120.806 120.806 118.955 1.851 RESID 87 (E): HA 4.176 4.176 4.204 -0.028 RESID 87 (E): C 178.381 178.381 178.100 0.281 RESID 87 (E): CA 58.909 58.909 58.296 0.613 RESID 87 (E): CB 29.652 29.652 29.801 -0.149 RESID 87 (E): H 8.431 8.431 7.756 0.675 RESID 88 (L): N 115.825 115.825 115.936 -0.111 RESID 88 (L): HA 4.356 4.356 4.502 -0.146 RESID 88 (L): C 177.442 177.442 177.285 0.157 RESID 88 (L): CA 54.577 54.577 55.274 -0.697 RESID 88 (L): CB 43.500 43.500 42.902 0.598 RESID 88 (L): H 7.547 7.547 7.907 -0.360 RESID 89 (G): N 109.579 109.579 106.157 3.422 RESID 89 (G): C 174.321 174.321 174.166 0.155 RESID 89 (G): CA 46.508 46.508 45.029 1.479 RESID 89 (G): H 7.934 7.934 7.747 0.187 RESID 90 (A): N 120.990 120.990 121.170 -0.180 RESID 90 (A): HA 4.649 4.649 4.560 0.089 RESID 90 (A): C 177.053 177.053 176.773 0.280 RESID 90 (A): CA 51.074 51.074 51.334 -0.260 RESID 90 (A): CB 21.819 21.819 20.681 1.138 RESID 90 (A): H 8.017 8.017 7.693 0.324 RESID 91 (K): N 120.615 120.615 119.408 1.207 RESID 91 (K): HA 4.416 4.416 4.478 -0.062 RESID 91 (K): C 175.765 175.765 177.323 -1.558 RESID 91 (K): CA 56.179 56.179 57.514 -1.335 RESID 91 (K): CB 32.742 32.742 33.409 -0.667 RESID 91 (K): H 8.366 8.366 8.372 -0.006 RESID 92 (Q): N 119.273 119.273 114.912 4.361 RESID 92 (Q): HA 5.161 5.161 4.642 0.519 RESID 92 (Q): C 175.136 175.136 173.725 1.411 RESID 92 (Q): CA 54.110 54.110 55.026 -0.916 RESID 92 (Q): CB 30.681 30.681 33.120 -2.439 RESID 92 (Q): H 8.495 8.495 8.268 0.227 RESID 93 (S): N 117.003 117.003 114.244 2.759 RESID 93 (S): HA 4.781 4.781 5.050 -0.269 RESID 93 (S): C 173.735 173.735 173.943 -0.208 RESID 93 (S): CA 57.819 57.819 57.087 0.732 RESID 93 (S): CB 64.648 64.648 65.401 -0.753 RESID 93 (S): H 8.441 8.441 8.454 -0.013 RESID 94 (T): HA 4.781 4.781 4.574 0.207 RESID 94 (T): CA 61.111 61.111 61.081 0.030 RESID 94 (T): CB 71.032 71.032 69.852 1.180 RESID 95 (T): N 119.923 119.923 120.498 -0.575 RESID 95 (T): HA 5.098 5.098 4.502 0.596 RESID 95 (T): CA 60.438 60.438 60.328 0.110 RESID 95 (T): CB 70.780 70.780 69.999 0.781 RESID 95 (T): H 8.762 8.762 8.461 0.301 RESID 96 (T): HA 4.367 4.367 4.664 -0.297 RESID 96 (T): CA 61.740 61.740 61.705 0.035 RESID 96 (T): CB 70.992 70.992 70.642 0.350 RESID 97 (T): N 120.315 120.315 120.084 0.231 RESID 97 (T): HA 5.363 5.363 4.821 0.542 RESID 97 (T): CA 61.379 61.379 61.600 -0.221 RESID 97 (T): CB 71.216 71.216 70.072 1.145 RESID 97 (T): H 8.999 8.999 8.519 0.480 RESID 98 (D): HA 5.192 5.192 4.756 0.436 RESID 98 (D): C 175.672 175.672 176.455 -0.783 RESID 98 (D): CA 52.593 52.593 53.773 -1.180 RESID 98 (D): CB 41.735 41.735 42.608 -0.873 RESID 99 (G): N 111.919 111.919 109.289 2.630 RESID 99 (G): C 174.049 174.049 174.258 -0.209 RESID 99 (G): CA 45.026 45.026 46.340 -1.314 RESID 99 (G): H 7.817 7.817 8.611 -0.794 RESID 100 (D): HA 4.554 4.554 4.819 -0.265 RESID 100 (D): C 177.518 177.518 175.608 1.910 RESID 100 (D): CA 57.488 57.488 55.147 2.341 RESID 100 (D): CB 41.637 41.637 42.510 -0.873 RESID 101 (T): N 112.835 112.835 117.800 -4.965 RESID 101 (T): HA 4.613 4.613 4.854 -0.241 RESID 101 (T): C 173.003 173.003 173.690 -0.687 RESID 101 (T): CA 60.857 60.857 62.711 -1.854 RESID 101 (T): CB 70.589 70.589 69.520 1.069 RESID 101 (T): H 7.819 7.819 7.796 0.023 RESID 102 (F): N 126.633 126.633 129.493 -2.860 RESID 102 (F): HA 4.891 4.891 4.867 0.024 RESID 102 (F): C 173.286 173.286 173.414 -0.128 RESID 102 (F): CA 57.173 57.173 56.899 0.274 RESID 102 (F): CB 40.719 40.719 40.747 -0.028 RESID 102 (F): H 8.581 8.581 8.836 -0.255 RESID 103 (E): N 125.528 125.528 129.645 -4.117 RESID 103 (E): HA 5.237 5.237 5.078 0.159 RESID 103 (E): C 173.851 173.851 174.457 -0.606 RESID 103 (E): CA 54.060 54.060 54.367 -0.307 RESID 103 (E): CB 34.318 34.318 33.313 1.005 RESID 103 (E): H 7.986 7.986 8.693 -0.707 RESID 104 (V): N 124.582 124.582 127.685 -3.103 RESID 104 (V): HA 4.644 4.644 4.472 0.172 RESID 104 (V): C 173.763 173.763 174.889 -1.126 RESID 104 (V): CA 59.963 59.963 61.234 -1.271 RESID 104 (V): CB 34.370 34.370 32.979 1.391 RESID 104 (V): H 9.245 9.245 8.742 0.503 RESID 105 (E): N 127.755 127.755 129.065 -1.310 RESID 105 (E): HA 5.252 5.252 4.830 0.422 RESID 105 (E): C 174.572 174.572 175.261 -0.689 RESID 105 (E): CA 54.359 54.359 55.146 -0.787 RESID 105 (E): CB 32.818 32.818 31.200 1.618 RESID 105 (E): H 9.040 9.040 8.639 0.401 RESID 106 (V): N 127.452 127.452 125.977 1.475 RESID 106 (V): HA 4.768 4.768 4.096 0.672 RESID 106 (V): C 174.692 174.692 174.972 -0.280 RESID 106 (V): CA 60.423 60.423 62.171 -1.748 RESID 106 (V): CB 34.142 34.142 31.852 2.290 RESID 106 (V): H 9.315 9.315 8.597 0.718 RESID 107 (I): N 127.006 127.006 129.372 -2.366 RESID 107 (I): HA 4.617 4.617 4.217 0.400 RESID 107 (I): C 176.187 176.187 174.517 1.670 RESID 107 (I): CA 60.406 60.406 59.227 1.179 RESID 107 (I): CB 38.521 38.521 36.448 2.073 RESID 107 (I): H 8.814 8.814 8.086 0.728 RESID 108 (L): N 128.313 128.313 128.472 -0.159 RESID 108 (L): HA 4.757 4.757 4.624 0.133 RESID 108 (L): C 176.058 176.058 175.429 0.629 RESID 108 (L): CA 54.124 54.124 53.637 0.487 RESID 108 (L): CB 43.074 43.074 41.785 1.289 RESID 108 (L): H 8.652 8.652 8.145 0.507 RESID 109 (E): HA 4.532 4.532 4.586 -0.054 RESID 109 (E): C 175.408 175.408 175.707 -0.299 RESID 109 (E): CA 55.361 55.361 55.123 0.238 RESID 109 (E): CB 30.647 30.647 29.845 0.802 RESID 110 (L): N 125.467 125.467 127.438 -1.971 RESID 110 (L): HA 4.401 4.401 4.785 -0.384 RESID 110 (L): C 176.854 176.854 177.986 -1.132 RESID 110 (L): CA 54.969 54.969 53.061 1.908 RESID 110 (L): CB 42.515 42.515 42.187 0.328 RESID 110 (L): H 8.402 8.402 8.438 -0.036 RESID 111 (E): N 121.575 121.575 122.102 -0.527 RESID 111 (E): HA 4.261 4.261 4.284 -0.023 RESID 111 (E): CA 56.521 56.521 57.081 -0.560 RESID 111 (E): CB 30.291 30.291 29.463 0.828 RESID 111 (E): H 8.607 8.607 8.805 -0.198 N HA C CA CB H RESID 4 (K): ----- 0.114 1.140 0.481 2.986 ----- RESID 5 (E): -0.045 -0.189 1.282 0.251 -2.505 0.551 RESID 6 (L): -3.534 -0.054 -1.597 0.000 0.239 -0.350 RESID 7 (R): -1.691 -0.096 -0.272 -0.740 0.938 -0.172 RESID 8 (V): 4.688 -0.651 -1.295 1.136 -0.397 0.145 RESID 9 (E): 1.654 0.198 0.253 0.871 -0.619 0.200 RESID 10 (I): -0.393 0.526 0.117 -1.238 1.932 0.947 RESID 11 (K): -3.821 0.517 0.707 0.740 1.174 0.432 RESID 12 (I): -5.054 0.995 -0.043 0.327 1.911 1.281 RESID 13 (D): 3.595 0.542 0.587 -1.721 1.193 0.865 RESID 14 (C): -1.522 0.219 0.978 -0.581 -1.746 1.179 RESID 15 (G): 0.062 ----- 0.126 0.958 ----- 0.683 RESID 16 (N): ----- -0.241 -0.384 0.373 0.816 ----- RESID 17 (D): -2.795 -0.018 -0.896 -1.519 -0.441 0.258 RESID 18 (D): 1.150 -0.294 0.843 0.500 -2.250 0.226 RESID 19 (K): 1.449 0.437 1.051 -0.933 0.703 -0.256 RESID 20 (E): -0.580 0.358 0.381 0.069 0.318 0.151 RESID 21 (T): -3.195 0.047 0.093 1.336 1.536 0.114 RESID 22 (T): -1.823 -0.056 -0.430 1.106 -0.656 0.193 RESID 23 (Y): -0.633 0.023 -2.000 -0.743 1.768 1.115 RESID 24 (D): -1.561 0.131 -1.855 -0.900 -0.190 -0.190 RESID 25 (L): 6.636 -0.435 -0.019 -1.164 -2.284 0.897 RESID 26 (Y): 2.668 -0.201 1.667 -0.253 -0.599 0.175 RESID 27 (F): -5.653 0.403 1.453 1.412 -1.071 -0.595 RESID 28 (S): -3.855 0.361 1.391 1.530 -2.318 0.173 RESID 29 (K): 2.181 0.121 -0.363 0.091 -2.901 -0.126 RESID 30 (A): ----- -0.260 ----- 0.304 0.177 ----- RESID 31 (E): -1.212 0.109 0.350 -0.271 -0.689 0.147 RESID 32 (E): 2.052 0.049 0.379 0.514 -0.071 0.060 RESID 33 (A): 0.336 0.073 0.613 0.303 -0.225 0.195 RESID 34 (K): 2.209 0.021 0.241 -0.178 0.072 -0.151 RESID 35 (E): 0.241 -0.007 0.555 0.368 -0.144 0.402 RESID 36 (L): 0.601 -0.006 -1.551 0.316 1.130 0.388 RESID 37 (L): -1.558 -0.262 -0.025 0.899 0.750 -0.871 RESID 38 (K): -1.800 -0.090 -0.593 -0.203 0.375 -0.614 RESID 39 (K): -0.310 0.080 0.576 -0.218 -0.040 -0.051 RESID 40 (V): -0.370 -0.013 0.886 0.159 -0.448 0.787 RESID 41 (A): -0.423 -0.020 -0.449 -0.620 0.567 0.244 RESID 42 (E): -1.161 -0.160 0.318 0.590 0.726 0.372 RESID 43 (K): 0.613 0.125 0.692 0.547 0.510 -0.044 RESID 44 (A): 0.863 0.150 0.209 0.203 -0.395 0.153 RESID 45 (A): -1.970 0.018 -0.148 0.749 -0.331 0.729 RESID 46 (D): -1.211 0.019 -0.294 -0.050 0.907 -0.288 RESID 47 (K): 1.187 -0.037 -0.077 1.147 0.395 0.381 RESID 48 (I): 0.635 -0.146 1.776 0.773 0.398 0.507 RESID 49 (K): 1.516 -0.022 1.114 1.162 0.477 0.520 RESID 50 (K): 0.786 0.032 1.590 0.232 -0.112 0.235 RESID 51 (Q): -2.498 0.001 2.255 0.599 -1.084 0.409 RESID 52 (G): -3.652 ----- 0.195 1.190 ----- -0.396 RESID 53 (C): -4.757 -0.009 -1.914 1.272 1.663 -0.589 RESID 54 (K): -2.944 -0.062 -1.541 -0.624 0.282 0.233 RESID 55 (R): -1.990 0.833 0.221 -1.353 1.338 0.106 RESID 56 (V): -4.122 0.526 -1.168 -0.793 0.247 0.079 RESID 57 (K): 0.157 0.952 0.073 -0.690 1.177 0.504 RESID 58 (I): -0.801 0.785 0.152 -0.248 2.013 0.520 RESID 59 (R): -2.908 1.252 0.207 -0.672 2.462 0.702 RESID 60 (F): -10.119 0.124 -0.135 0.088 -1.190 0.018 RESID 61 (E): -4.559 0.206 2.404 -0.109 -0.004 1.470 RESID 62 (K): -1.668 0.025 1.122 2.592 -2.092 -0.259 RESID 63 (K): -1.289 0.019 0.192 0.734 0.597 0.543 RESID 64 (G): ----- ----- -0.022 0.003 ----- ----- RESID 65 (L): 0.195 -0.230 1.660 0.164 1.498 0.380 RESID 66 (D): 3.755 -0.074 -1.707 -1.922 -0.790 -0.236 RESID 67 (D): -1.661 -0.123 0.357 1.116 0.089 -0.243 RESID 68 (D): -1.099 -0.133 -0.390 0.213 0.457 -0.191 RESID 69 (A): -0.137 -0.899 -0.513 -0.054 0.998 -0.031 RESID 70 (R): -3.042 -0.381 -0.034 1.218 0.525 0.077 RESID 71 (K): -1.135 -0.214 0.777 0.926 0.436 0.187 RESID 72 (K): 0.943 -0.323 -0.003 1.038 0.464 -0.199 RESID 73 (A): 1.309 -0.100 -1.083 0.562 -0.094 0.618 RESID 74 (K): -1.346 -0.354 -1.032 1.107 0.616 0.240 RESID 75 (K): -2.449 -0.118 0.454 0.028 0.329 -0.335 RESID 76 (W): -0.241 0.084 -0.050 0.307 0.744 0.183 RESID 77 (A): -0.393 0.352 -0.345 0.730 -0.123 0.662 RESID 78 (L): -1.816 0.073 0.707 0.856 -0.006 0.794 RESID 79 (E): 1.534 0.149 0.724 0.100 0.055 0.240 RESID 80 (V): 3.539 -0.030 -0.779 0.333 -0.307 0.775 RESID 81 (A): 0.808 -0.121 -0.722 0.315 0.146 0.264 RESID 82 (N): -0.918 -0.097 -0.105 0.188 0.271 -0.558 RESID 83 (K): -0.422 0.039 0.261 0.070 -0.088 0.565 RESID 84 (I): 1.728 -0.257 -0.701 1.290 0.629 0.947 RESID 85 (A): ----- -0.119 0.638 0.520 -0.220 -0.617 RESID 86 (N): 0.779 -0.001 1.141 0.709 0.347 0.507 RESID 87 (E): 1.851 -0.028 0.281 0.613 -0.149 0.675 RESID 88 (L): -0.111 -0.146 0.157 -0.697 0.598 -0.360 RESID 89 (G): 3.422 ----- 0.155 1.479 ----- 0.187 RESID 90 (A): -0.180 0.089 0.280 -0.260 1.138 0.324 RESID 91 (K): 1.207 -0.062 -1.558 -1.335 -0.667 -0.006 RESID 92 (Q): 4.361 0.519 1.411 -0.916 -2.439 0.227 RESID 93 (S): 2.759 -0.269 -0.208 0.732 -0.753 -0.013 RESID 94 (T): ----- 0.207 ----- 0.030 1.180 ----- RESID 95 (T): -0.575 0.596 ----- 0.110 0.781 0.301 RESID 96 (T): ----- -0.297 ----- 0.035 0.350 ----- RESID 97 (T): 0.231 0.542 ----- -0.221 1.145 0.480 RESID 98 (D): ----- 0.436 -0.783 -1.180 -0.873 ----- RESID 99 (G): 2.630 ----- -0.209 -1.314 ----- -0.794 RESID 100 (D): ----- -0.265 1.910 2.341 -0.873 ----- RESID 101 (T): -4.965 -0.241 -0.687 -1.854 1.069 0.023 RESID 102 (F): -2.860 0.024 -0.128 0.274 -0.028 -0.255 RESID 103 (E): -4.117 0.159 -0.606 -0.307 1.005 -0.707 RESID 104 (V): -3.103 0.172 -1.126 -1.271 1.391 0.503 RESID 105 (E): -1.310 0.422 -0.689 -0.787 1.618 0.401 RESID 106 (V): 1.475 0.672 -0.280 -1.748 2.290 0.718 RESID 107 (I): -2.366 0.400 1.670 1.179 2.073 0.728 RESID 108 (L): -0.159 0.133 0.629 0.487 1.289 0.507 RESID 109 (E): ----- -0.054 -0.299 0.238 0.802 ----- RESID 110 (L): -1.971 -0.384 -1.132 1.908 0.328 -0.036 RESID 111 (E): -0.527 -0.023 ----- -0.560 0.828 -0.198 DATA CS_STAT_INFO N RMS: 2.577 ppm Count: 98 Average Difference: 0.577 +/- 2.525 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 104 Average Difference: -0.059 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.935 ppm Count: 102 Average Difference: -0.090 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 0.897 ppm Count: 109 Average Difference: -0.158 +/- 0.887 ppm DATA CS_STAT_INFO CB RMS: 1.134 ppm Count: 104 Average Difference: -0.227 +/- 1.116 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 99 Average Difference: -0.213 +/- 0.464 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.120 4.120 4.384 -0.264 RESID 2 (A): CA 52.161 52.161 51.850 0.311 RESID 2 (A): CB 19.392 19.392 19.457 -0.065 RESID 4 (K): HA 4.378 4.378 4.198 0.180 RESID 4 (K): C 176.563 176.563 176.857 -0.294 RESID 4 (K): CA 56.384 56.384 57.376 -0.992 RESID 4 (K): CB 33.156 33.156 33.074 0.082 RESID 5 (E): N 122.511 122.511 117.790 4.721 RESID 5 (E): HA 4.377 4.377 4.421 -0.044 RESID 5 (E): C 176.099 176.099 176.341 -0.242 RESID 5 (E): CA 56.384 56.384 55.189 1.195 RESID 5 (E): CB 29.803 29.803 30.208 -0.405 RESID 5 (E): H 8.601 8.601 8.392 0.209 RESID 6 (L): N 124.063 124.063 123.959 0.104 RESID 6 (L): HA 4.399 4.399 4.483 -0.084 RESID 6 (L): C 175.082 175.082 176.575 -1.493 RESID 6 (L): CA 54.725 54.725 54.444 0.281 RESID 6 (L): CB 42.213 42.213 41.424 0.789 RESID 6 (L): H 8.409 8.409 8.823 -0.414 RESID 7 (R): N 122.244 122.244 125.020 -2.776 RESID 7 (R): HA 4.445 4.445 4.432 0.013 RESID 7 (R): C 174.768 174.768 175.660 -0.892 RESID 7 (R): CA 54.690 54.690 55.532 -0.843 RESID 7 (R): CB 32.090 32.090 30.335 1.755 RESID 7 (R): H 8.016 8.016 8.199 -0.183 RESID 8 (V): N 123.767 123.767 119.406 4.361 RESID 8 (V): HA 4.292 4.292 4.950 -0.658 RESID 8 (V): C 173.562 173.562 174.935 -1.373 RESID 8 (V): CA 60.842 60.842 60.220 0.622 RESID 8 (V): CB 34.184 34.184 34.036 0.148 RESID 8 (V): H 8.659 8.659 8.253 0.406 RESID 9 (E): N 127.779 127.779 127.320 0.459 RESID 9 (E): HA 4.890 4.890 4.737 0.153 RESID 9 (E): C 175.446 175.446 175.152 0.294 RESID 9 (E): CA 55.483 55.483 54.893 0.590 RESID 9 (E): CB 30.750 30.750 30.950 -0.199 RESID 9 (E): H 8.513 8.513 8.769 -0.256 RESID 10 (I): N 127.770 127.770 125.948 1.822 RESID 10 (I): HA 4.900 4.900 4.357 0.543 RESID 10 (I): C 174.981 174.981 175.477 -0.496 RESID 10 (I): CA 58.424 58.424 59.431 -1.006 RESID 10 (I): CB 38.645 38.645 37.029 1.616 RESID 10 (I): H 9.199 9.199 8.032 1.167 RESID 11 (K): N 125.866 125.866 129.625 -3.759 RESID 11 (K): HA 5.438 5.438 5.135 0.303 RESID 11 (K): C 175.835 175.835 175.200 0.635 RESID 11 (K): CA 54.817 54.817 55.069 -0.252 RESID 11 (K): CB 35.060 35.060 34.358 0.702 RESID 11 (K): H 9.257 9.257 8.846 0.411 RESID 12 (I): N 121.799 121.799 125.505 -3.706 RESID 12 (I): HA 5.299 5.299 4.274 1.025 RESID 12 (I): C 175.132 175.132 174.898 0.234 RESID 12 (I): CA 59.134 59.134 59.089 0.045 RESID 12 (I): CB 39.666 39.666 37.116 2.550 RESID 12 (I): H 9.075 9.075 8.572 0.503 RESID 13 (D): N 129.263 129.263 128.870 0.393 RESID 13 (D): HA 5.209 5.209 5.007 0.202 RESID 13 (D): C 175.898 175.898 176.680 -0.782 RESID 13 (D): CA 52.731 52.731 53.006 -0.275 RESID 13 (D): CB 43.750 43.750 40.830 2.921 RESID 13 (D): H 9.415 9.415 8.219 1.196 RESID 14 (C): N 122.767 122.767 123.490 -0.723 RESID 14 (C): HA 4.932 4.932 4.861 0.071 RESID 14 (C): C 174.228 174.228 176.097 -1.869 RESID 14 (C): CA 58.269 58.269 56.642 1.627 RESID 14 (C): CB 28.447 28.447 26.402 2.045 RESID 14 (C): H 9.274 9.274 8.539 0.735 RESID 15 (G): N 110.606 110.606 110.967 -0.361 RESID 15 (G): C 173.986 173.986 173.925 0.061 RESID 15 (G): CA 45.892 45.892 46.110 -0.218 RESID 15 (G): H 8.919 8.919 8.340 0.579 RESID 16 (N): HA 4.796 4.796 4.704 0.092 RESID 16 (N): C 175.157 175.157 175.328 -0.171 RESID 16 (N): CA 53.181 53.181 51.660 1.520 RESID 16 (N): CB 38.955 38.955 37.702 1.254 RESID 17 (D): N 118.767 118.767 122.833 -4.066 RESID 17 (D): HA 4.589 4.589 4.607 -0.018 RESID 17 (D): C 175.493 175.493 176.506 -1.013 RESID 17 (D): CA 54.533 54.533 56.376 -1.843 RESID 17 (D): CB 40.992 40.992 41.387 -0.395 RESID 17 (D): H 8.409 8.409 8.203 0.206 RESID 18 (D): N 119.912 119.912 118.060 1.852 RESID 18 (D): HA 4.606 4.606 4.736 -0.130 RESID 18 (D): C 175.870 175.870 174.725 1.145 RESID 18 (D): CA 54.242 54.242 54.086 0.156 RESID 18 (D): CB 41.116 41.116 40.619 0.497 RESID 18 (D): H 8.291 8.291 8.458 -0.167 RESID 19 (K): N 120.828 120.828 120.409 0.419 RESID 19 (K): HA 4.439 4.439 4.365 0.074 RESID 19 (K): C 176.121 176.121 174.760 1.361 RESID 19 (K): CA 55.646 55.646 55.650 -0.004 RESID 19 (K): CB 33.015 33.015 34.647 -1.632 RESID 19 (K): H 8.140 8.140 7.587 0.553 RESID 20 (E): N 123.292 123.292 126.825 -3.533 RESID 20 (E): HA 4.540 4.540 4.374 0.166 RESID 20 (E): C 176.413 176.413 175.554 0.859 RESID 20 (E): CA 56.518 56.518 55.978 0.540 RESID 20 (E): CB 30.543 30.543 29.723 0.820 RESID 20 (E): H 8.645 8.645 8.575 0.070 RESID 21 (T): N 119.747 119.747 123.649 -3.902 RESID 21 (T): HA 4.517 4.517 4.529 -0.012 RESID 21 (T): C 173.148 173.148 172.998 0.150 RESID 21 (T): CA 61.989 61.989 61.579 0.410 RESID 21 (T): CB 70.485 70.485 69.658 0.827 RESID 21 (T): H 8.589 8.589 8.433 0.156 RESID 22 (T): N 119.539 119.539 117.935 1.604 RESID 22 (T): HA 5.342 5.342 5.248 0.094 RESID 22 (T): C 173.148 173.148 173.416 -0.268 RESID 22 (T): CA 60.977 60.977 60.099 0.878 RESID 22 (T): CB 70.490 70.490 71.062 -0.572 RESID 22 (T): H 8.191 8.191 8.266 -0.075 RESID 23 (Y): N 123.279 123.279 123.593 -0.314 RESID 23 (Y): HA 4.654 4.654 4.598 0.056 RESID 23 (Y): C 173.400 173.400 175.113 -1.713 RESID 23 (Y): CA 56.982 56.982 57.337 -0.355 RESID 23 (Y): CB 42.318 42.318 40.230 2.088 RESID 23 (Y): H 9.268 9.268 8.280 0.988 RESID 24 (D): N 121.837 121.837 125.169 -3.332 RESID 24 (D): HA 4.844 4.844 4.831 0.013 RESID 24 (D): C 173.400 173.400 175.213 -1.813 RESID 24 (D): CA 53.469 53.469 53.994 -0.525 RESID 24 (D): CB 41.941 41.941 42.477 -0.536 RESID 24 (D): H 8.484 8.484 8.662 -0.178 RESID 25 (L): N 126.268 126.268 120.135 6.133 RESID 25 (L): HA 4.100 4.100 4.621 -0.521 RESID 25 (L): C 174.677 174.677 173.961 0.716 RESID 25 (L): CA 52.733 52.733 53.448 -0.715 RESID 25 (L): CB 42.626 42.626 44.460 -1.834 RESID 25 (L): H 8.619 8.619 7.932 0.687 RESID 26 (Y): N 123.695 123.695 117.431 6.264 RESID 26 (Y): HA 4.635 4.635 5.085 -0.450 RESID 26 (Y): C 176.833 176.833 175.579 1.254 RESID 26 (Y): CA 56.282 56.282 56.536 -0.254 RESID 26 (Y): CB 38.143 38.143 40.486 -2.343 RESID 26 (Y): H 8.465 8.465 8.208 0.257 RESID 27 (F): N 119.951 119.951 126.620 -6.669 RESID 27 (F): HA 4.786 4.786 4.410 0.376 RESID 27 (F): C 176.205 176.205 175.321 0.884 RESID 27 (F): CA 60.136 60.136 58.274 1.862 RESID 27 (F): CB 38.455 38.455 38.159 0.296 RESID 27 (F): H 7.991 7.991 8.975 -0.984 RESID 28 (S): N 114.987 114.987 121.061 -6.074 RESID 28 (S): HA 4.455 4.455 4.369 0.086 RESID 28 (S): C 174.517 174.517 173.620 0.897 RESID 28 (S): CA 59.489 59.489 59.096 0.393 RESID 28 (S): CB 62.828 62.828 63.888 -1.060 RESID 28 (S): H 8.508 8.508 8.351 0.157 RESID 29 (K): N 123.721 123.721 118.474 5.247 RESID 29 (K): HA 4.653 4.653 4.017 0.636 RESID 29 (K): C 175.954 175.954 174.332 1.622 RESID 29 (K): CA 54.695 54.695 55.740 -1.045 RESID 29 (K): CB 31.548 31.548 34.103 -2.555 RESID 29 (K): H 7.723 7.723 6.847 0.876 RESID 30 (A): HA 4.072 4.072 4.146 -0.074 RESID 30 (A): CA 55.547 55.547 55.281 0.266 RESID 30 (A): CB 18.771 18.771 18.452 0.319 RESID 31 (E): N 117.703 117.703 118.460 -0.757 RESID 31 (E): HA 4.178 4.178 4.093 0.085 RESID 31 (E): C 179.251 179.251 178.979 0.272 RESID 31 (E): CA 59.596 59.596 59.316 0.280 RESID 31 (E): CB 28.599 28.599 28.719 -0.120 RESID 31 (E): H 9.034 9.034 8.806 0.228 RESID 32 (E): N 121.084 121.084 119.183 1.901 RESID 32 (E): HA 4.185 4.185 4.056 0.129 RESID 32 (E): C 179.251 179.251 178.564 0.687 RESID 32 (E): CA 59.217 59.217 58.714 0.503 RESID 32 (E): CB 29.331 29.331 29.207 0.124 RESID 32 (E): H 8.046 8.046 8.391 -0.345 RESID 33 (A): N 122.906 122.906 122.238 0.668 RESID 33 (A): HA 4.090 4.090 3.988 0.102 RESID 33 (A): C 180.244 180.244 179.520 0.724 RESID 33 (A): CA 55.519 55.519 55.153 0.367 RESID 33 (A): CB 17.968 17.968 18.191 -0.223 RESID 33 (A): H 8.383 8.383 7.968 0.415 RESID 34 (K): N 119.560 119.560 119.025 0.535 RESID 34 (K): HA 4.190 4.190 4.132 0.058 RESID 34 (K): C 179.198 179.198 178.302 0.896 RESID 34 (K): CA 59.481 59.481 59.699 -0.218 RESID 34 (K): CB 32.452 32.452 32.331 0.121 RESID 34 (K): H 7.885 7.885 7.926 -0.041 RESID 35 (E): N 121.053 121.053 120.064 0.989 RESID 35 (E): HA 4.181 4.181 4.118 0.063 RESID 35 (E): C 179.288 179.288 178.963 0.325 RESID 35 (E): CA 59.391 59.391 59.336 0.055 RESID 35 (E): CB 29.344 29.344 29.594 -0.250 RESID 35 (E): H 8.042 8.042 7.679 0.363 RESID 36 (L): N 121.053 121.053 120.128 0.925 RESID 36 (L): HA 4.237 4.237 4.196 0.041 RESID 36 (L): C 177.982 177.982 179.530 -1.548 RESID 36 (L): CA 57.737 57.737 57.416 0.320 RESID 36 (L): CB 41.941 41.941 40.968 0.973 RESID 36 (L): H 8.434 8.434 7.658 0.776 RESID 37 (L): N 120.035 120.035 121.095 -1.060 RESID 37 (L): HA 3.616 3.616 3.836 -0.220 RESID 37 (L): C 178.070 178.070 178.302 -0.232 RESID 37 (L): CA 59.549 59.549 58.679 0.870 RESID 37 (L): CB 42.148 42.148 41.730 0.418 RESID 37 (L): H 7.883 7.883 8.639 -0.756 RESID 38 (K): N 116.604 116.604 119.020 -2.416 RESID 38 (K): HA 3.796 3.796 3.828 -0.032 RESID 38 (K): C 178.246 178.246 178.646 -0.400 RESID 38 (K): CA 59.515 59.515 59.803 -0.288 RESID 38 (K): CB 32.595 32.595 32.312 0.283 RESID 38 (K): H 7.102 7.102 7.744 -0.642 RESID 39 (K): N 118.823 118.823 119.481 -0.658 RESID 39 (K): HA 4.155 4.155 3.996 0.159 RESID 39 (K): C 179.464 179.464 178.973 0.491 RESID 39 (K): CA 59.126 59.126 59.556 -0.430 RESID 39 (K): CB 32.694 32.694 32.384 0.310 RESID 39 (K): H 7.752 7.752 7.846 -0.094 RESID 40 (V): N 119.336 119.336 119.191 0.145 RESID 40 (V): HA 3.353 3.353 3.345 0.008 RESID 40 (V): C 178.612 178.612 177.913 0.699 RESID 40 (V): CA 66.336 66.336 65.905 0.431 RESID 40 (V): CB 31.152 31.152 30.868 0.284 RESID 40 (V): H 8.925 8.925 7.881 1.044 RESID 41 (A): N 120.709 120.709 122.014 -1.305 RESID 41 (A): HA 3.895 3.895 3.869 0.026 RESID 41 (A): C 179.163 179.163 179.836 -0.673 RESID 41 (A): CA 55.025 55.025 55.180 -0.155 RESID 41 (A): CB 18.695 18.695 18.321 0.374 RESID 41 (A): H 8.001 8.001 7.794 0.207 RESID 42 (E): N 117.330 117.330 117.902 -0.572 RESID 42 (E): HA 3.936 3.936 3.976 -0.040 RESID 42 (E): C 179.452 179.452 179.183 0.269 RESID 42 (E): CA 59.611 59.611 58.955 0.656 RESID 42 (E): CB 29.739 29.739 29.668 0.071 RESID 42 (E): H 8.197 8.197 7.979 0.218 RESID 43 (K): N 119.586 119.586 118.537 1.049 RESID 43 (K): HA 4.198 4.198 4.522 -0.324 RESID 43 (K): C 179.595 179.595 178.934 0.661 RESID 43 (K): CA 58.769 58.769 57.586 1.183 RESID 43 (K): CB 32.071 32.071 31.910 0.161 RESID 43 (K): H 8.119 8.119 8.118 0.001 RESID 44 (A): N 121.948 121.948 121.359 0.589 RESID 44 (A): HA 4.266 4.266 4.146 0.120 RESID 44 (A): C 178.937 178.937 178.978 -0.041 RESID 44 (A): CA 54.990 54.990 54.688 0.302 RESID 44 (A): CB 17.801 17.801 18.303 -0.502 RESID 44 (A): H 8.396 8.396 7.974 0.422 RESID 45 (A): N 118.814 118.814 120.850 -2.036 RESID 45 (A): HA 3.957 3.957 3.946 0.011 RESID 45 (A): C 178.887 178.887 179.541 -0.654 RESID 45 (A): CA 55.568 55.568 54.991 0.577 RESID 45 (A): CB 18.027 18.027 18.055 -0.028 RESID 45 (A): H 8.519 8.519 7.871 0.648 RESID 46 (D): N 116.930 116.930 118.812 -1.882 RESID 46 (D): HA 4.399 4.399 4.365 0.034 RESID 46 (D): C 178.020 178.020 178.689 -0.669 RESID 46 (D): CA 57.640 57.640 57.439 0.201 RESID 46 (D): CB 41.836 41.836 40.295 1.541 RESID 46 (D): H 7.852 7.852 8.022 -0.170 RESID 47 (K): N 119.467 119.467 119.580 -0.113 RESID 47 (K): HA 4.093 4.093 4.186 -0.093 RESID 47 (K): C 178.924 178.924 179.132 -0.208 RESID 47 (K): CA 59.672 59.672 58.631 1.041 RESID 47 (K): CB 32.511 32.511 32.175 0.336 RESID 47 (K): H 7.692 7.692 7.580 0.112 RESID 48 (I): N 119.929 119.929 118.475 1.454 RESID 48 (I): HA 3.740 3.740 3.882 -0.142 RESID 48 (I): C 179.025 179.025 177.788 1.237 RESID 48 (I): CA 64.978 64.978 63.101 1.877 RESID 48 (I): CB 38.292 38.292 36.698 1.594 RESID 48 (I): H 8.585 8.585 7.827 0.758 RESID 49 (K): N 119.534 119.534 120.416 -0.882 RESID 49 (K): HA 4.017 4.017 4.069 -0.052 RESID 49 (K): C 179.025 179.025 178.483 0.542 RESID 49 (K): CA 59.647 59.647 58.919 0.728 RESID 49 (K): CB 32.601 32.601 32.487 0.114 RESID 49 (K): H 8.353 8.353 7.960 0.393 RESID 50 (K): N 117.423 117.423 116.737 0.686 RESID 50 (K): HA 4.216 4.216 4.118 0.098 RESID 50 (K): C 178.510 178.510 178.327 0.183 RESID 50 (K): CA 58.497 58.497 58.398 0.099 RESID 50 (K): CB 33.322 33.322 33.078 0.244 RESID 50 (K): H 7.996 7.996 7.806 0.190 RESID 51 (Q): N 115.137 115.137 116.016 -0.879 RESID 51 (Q): HA 4.481 4.481 4.431 0.050 RESID 51 (Q): C 177.292 177.292 176.288 1.004 RESID 51 (Q): CA 56.007 56.007 55.873 0.134 RESID 51 (Q): CB 29.940 29.940 31.312 -1.372 RESID 51 (Q): H 8.384 8.384 7.696 0.688 RESID 52 (G): N 109.119 109.119 110.722 -1.603 RESID 52 (G): C 174.391 174.391 174.270 0.121 RESID 52 (G): CA 46.560 46.560 44.842 1.718 RESID 52 (G): H 8.218 8.218 7.822 0.396 RESID 53 (C): N 116.935 116.935 121.512 -4.577 RESID 53 (C): HA 4.485 4.485 4.309 0.176 RESID 53 (C): C 173.989 173.989 176.009 -2.020 RESID 53 (C): CA 58.148 58.148 58.624 -0.476 RESID 53 (C): CB 28.714 28.714 25.388 3.326 RESID 53 (C): H 7.623 7.623 8.531 -0.908 RESID 54 (K): N 120.659 120.659 121.952 -1.293 RESID 54 (K): HA 4.500 4.500 4.389 0.111 RESID 54 (K): C 174.793 174.793 175.878 -1.085 RESID 54 (K): CA 56.326 56.326 57.529 -1.202 RESID 54 (K): CB 33.710 33.710 32.647 1.063 RESID 54 (K): H 8.765 8.765 8.272 0.493 RESID 55 (R): N 117.927 117.927 116.707 1.220 RESID 55 (R): HA 5.443 5.443 4.785 0.658 RESID 55 (R): C 174.517 174.517 173.692 0.825 RESID 55 (R): CA 54.589 54.589 54.846 -0.258 RESID 55 (R): CB 33.616 33.616 32.788 0.828 RESID 55 (R): H 7.603 7.603 7.586 0.017 RESID 56 (V): N 122.079 122.079 123.405 -1.326 RESID 56 (V): HA 4.825 4.825 4.501 0.324 RESID 56 (V): C 173.311 173.311 175.019 -1.708 RESID 56 (V): CA 60.285 60.285 60.989 -0.704 RESID 56 (V): CB 34.930 34.930 35.944 -1.014 RESID 56 (V): H 8.853 8.853 8.683 0.170 RESID 57 (K): N 125.849 125.849 126.140 -0.291 RESID 57 (K): HA 5.604 5.604 4.690 0.914 RESID 57 (K): C 174.881 174.881 174.922 -0.041 RESID 57 (K): CA 54.738 54.738 55.439 -0.701 RESID 57 (K): CB 35.935 35.935 34.579 1.356 RESID 57 (K): H 8.819 8.819 8.970 -0.151 RESID 58 (I): N 125.213 125.213 126.075 -0.862 RESID 58 (I): HA 5.167 5.167 4.433 0.734 RESID 58 (I): C 174.981 174.981 175.058 -0.077 RESID 58 (I): CA 60.596 60.596 60.739 -0.143 RESID 58 (I): CB 40.859 40.859 38.938 1.921 RESID 58 (I): H 9.204 9.204 8.703 0.501 RESID 59 (R): N 124.047 124.047 127.240 -3.193 RESID 59 (R): HA 6.101 6.101 5.009 1.092 RESID 59 (R): C 175.144 175.144 174.583 0.561 RESID 59 (R): CA 54.091 54.091 54.744 -0.653 RESID 59 (R): CB 36.035 36.035 33.664 2.371 RESID 59 (R): H 9.467 9.467 8.852 0.615 RESID 60 (F): N 113.223 113.223 123.386 -10.163 RESID 60 (F): HA 5.204 5.204 5.188 0.016 RESID 60 (F): C 173.110 173.110 173.482 -0.372 RESID 60 (F): CA 56.931 56.931 56.535 0.396 RESID 60 (F): CB 42.380 42.380 43.777 -1.397 RESID 60 (F): H 8.451 8.451 8.535 -0.084 RESID 61 (E): N 121.333 121.333 125.518 -4.185 RESID 61 (E): HA 4.644 4.644 4.226 0.418 RESID 61 (E): C 177.147 177.147 174.840 2.307 RESID 61 (E): CA 55.965 55.965 55.994 -0.029 RESID 61 (E): CB 30.698 30.698 29.978 0.720 RESID 61 (E): H 9.572 9.572 7.794 1.778 RESID 62 (K): N 121.311 121.311 127.809 -6.498 RESID 62 (K): HA 4.343 4.343 4.321 0.022 RESID 62 (K): C 177.398 177.398 174.630 2.768 RESID 62 (K): CA 58.185 58.185 55.205 2.980 RESID 62 (K): CB 32.937 32.937 32.953 -0.016 RESID 62 (K): H 8.160 8.160 8.479 -0.319 RESID 63 (K): N 120.742 120.742 124.554 -3.812 RESID 63 (K): HA 4.118 4.118 4.361 -0.243 RESID 63 (K): C 177.015 177.015 177.137 -0.122 RESID 63 (K): CA 58.693 58.693 56.811 1.882 RESID 63 (K): CB 31.677 31.677 33.196 -1.519 RESID 63 (K): H 8.028 8.028 8.289 -0.261 RESID 64 (G): C 174.039 174.039 174.241 -0.202 RESID 64 (G): CA 44.863 44.863 44.676 0.187 RESID 65 (L): N 119.849 119.849 119.782 0.067 RESID 65 (L): HA 4.624 4.624 4.541 0.083 RESID 65 (L): C 177.493 177.493 176.265 1.228 RESID 65 (L): CA 54.128 54.128 54.943 -0.815 RESID 65 (L): CB 43.686 43.686 42.654 1.032 RESID 65 (L): H 7.836 7.836 7.329 0.507 RESID 66 (D): N 123.296 123.296 114.495 8.801 RESID 66 (D): HA 4.672 4.672 4.597 0.075 RESID 66 (D): C 175.471 175.471 174.924 0.547 RESID 66 (D): CA 52.820 52.820 54.083 -1.263 RESID 66 (D): CB 41.017 41.017 42.833 -1.816 RESID 66 (D): H 8.226 8.226 7.642 0.584 RESID 67 (D): N 118.859 118.859 121.147 -2.288 RESID 67 (D): HA 4.243 4.243 4.297 -0.054 RESID 67 (D): C 178.121 178.121 177.586 0.535 RESID 67 (D): CA 58.473 58.473 57.816 0.657 RESID 67 (D): CB 41.067 41.067 40.969 0.098 RESID 67 (D): H 8.529 8.529 8.682 -0.153 RESID 68 (D): N 119.187 119.187 119.138 0.049 RESID 68 (D): HA 4.340 4.340 4.503 -0.163 RESID 68 (D): C 177.807 177.807 177.797 0.010 RESID 68 (D): CA 57.481 57.481 56.659 0.822 RESID 68 (D): CB 41.459 41.459 41.186 0.273 RESID 68 (D): H 8.244 8.244 7.987 0.257 RESID 69 (A): N 122.537 122.537 122.161 0.376 RESID 69 (A): HA 3.628 3.628 3.928 -0.300 RESID 69 (A): C 179.452 179.452 179.342 0.110 RESID 69 (A): CA 55.016 55.016 54.862 0.154 RESID 69 (A): CB 19.163 19.163 18.312 0.851 RESID 69 (A): H 8.191 8.191 7.980 0.211 RESID 70 (R): N 115.799 115.799 117.793 -1.994 RESID 70 (R): HA 3.723 3.723 3.901 -0.178 RESID 70 (R): C 178.183 178.183 177.752 0.431 RESID 70 (R): CA 60.348 60.348 59.517 0.831 RESID 70 (R): CB 30.612 30.612 29.866 0.746 RESID 70 (R): H 8.419 8.419 7.946 0.473 RESID 71 (K): N 118.170 118.170 119.131 -0.961 RESID 71 (K): HA 3.837 3.837 4.065 -0.228 RESID 71 (K): C 179.891 179.891 179.090 0.801 RESID 71 (K): CA 59.650 59.650 58.822 0.828 RESID 71 (K): CB 32.419 32.419 31.910 0.508 RESID 71 (K): H 7.781 7.781 7.450 0.331 RESID 72 (K): N 119.730 119.730 118.597 1.133 RESID 72 (K): HA 3.736 3.736 4.161 -0.425 RESID 72 (K): C 178.874 178.874 178.855 0.019 RESID 72 (K): CA 59.573 59.573 58.239 1.334 RESID 72 (K): CB 32.393 32.393 32.022 0.371 RESID 72 (K): H 7.835 7.835 7.931 -0.096 RESID 73 (A): N 123.068 123.068 122.507 0.561 RESID 73 (A): HA 3.755 3.755 3.815 -0.060 RESID 73 (A): C 178.246 178.246 179.199 -0.953 RESID 73 (A): CA 55.350 55.350 55.107 0.243 RESID 73 (A): CB 17.646 17.646 17.925 -0.279 RESID 73 (A): H 8.343 8.343 7.897 0.446 RESID 74 (K): N 117.936 117.936 118.574 -0.638 RESID 74 (K): HA 3.644 3.644 3.509 0.135 RESID 74 (K): C 177.694 177.694 178.923 -1.229 RESID 74 (K): CA 60.321 60.321 59.439 0.882 RESID 74 (K): CB 32.675 32.675 32.106 0.569 RESID 74 (K): H 7.934 7.934 7.525 0.409 RESID 75 (K): N 116.863 116.863 118.524 -1.661 RESID 75 (K): HA 3.979 3.979 4.068 -0.089 RESID 75 (K): C 178.884 178.884 178.724 0.160 RESID 75 (K): CA 59.409 59.409 59.531 -0.122 RESID 75 (K): CB 32.497 32.497 32.305 0.192 RESID 75 (K): H 7.371 7.371 7.433 -0.062 RESID 76 (W): N 121.108 121.108 121.529 -0.421 RESID 76 (W): HA 4.197 4.197 4.207 -0.010 RESID 76 (W): C 177.618 177.618 177.729 -0.111 RESID 76 (W): CA 61.726 61.726 61.581 0.145 RESID 76 (W): CB 29.993 29.993 29.382 0.611 RESID 76 (W): H 8.156 8.156 8.110 0.046 RESID 77 (A): N 120.099 120.099 120.716 -0.617 RESID 77 (A): HA 4.099 4.099 3.799 0.300 RESID 77 (A): C 179.125 179.125 179.775 -0.650 RESID 77 (A): CA 55.648 55.648 55.273 0.375 RESID 77 (A): CB 18.319 18.319 17.951 0.368 RESID 77 (A): H 8.883 8.883 8.145 0.738 RESID 78 (L): N 116.584 116.584 118.006 -1.422 RESID 78 (L): HA 4.131 4.131 4.098 0.033 RESID 78 (L): C 179.828 179.828 179.143 0.685 RESID 78 (L): CA 57.843 57.843 57.217 0.626 RESID 78 (L): CB 41.698 41.698 41.826 -0.128 RESID 78 (L): H 8.238 8.238 7.479 0.759 RESID 79 (E): N 121.435 121.435 119.221 2.214 RESID 79 (E): HA 4.103 4.103 4.035 0.068 RESID 79 (E): C 180.004 180.004 179.516 0.488 RESID 79 (E): CA 59.370 59.370 59.055 0.315 RESID 79 (E): CB 29.122 29.122 29.214 -0.092 RESID 79 (E): H 8.296 8.296 8.068 0.228 RESID 80 (V): N 122.863 122.863 119.916 2.947 RESID 80 (V): HA 3.355 3.355 3.404 -0.049 RESID 80 (V): C 177.044 177.044 177.440 -0.396 RESID 80 (V): CA 66.469 66.469 66.221 0.248 RESID 80 (V): CB 30.698 30.698 31.073 -0.374 RESID 80 (V): H 8.603 8.603 8.145 0.458 RESID 81 (A): N 122.490 122.490 121.252 1.238 RESID 81 (A): HA 3.733 3.733 3.883 -0.150 RESID 81 (A): C 178.529 178.529 179.671 -1.142 RESID 81 (A): CA 55.645 55.645 55.225 0.420 RESID 81 (A): CB 18.415 18.415 18.117 0.298 RESID 81 (A): H 7.684 7.684 7.511 0.173 RESID 82 (N): N 114.569 114.569 115.059 -0.490 RESID 82 (N): HA 4.378 4.378 4.465 -0.087 RESID 82 (N): C 177.505 177.505 177.386 0.119 RESID 82 (N): CA 56.203 56.203 55.918 0.285 RESID 82 (N): CB 38.834 38.834 38.417 0.417 RESID 82 (N): H 7.752 7.752 8.391 -0.639 RESID 83 (K): N 121.384 121.384 121.423 -0.039 RESID 83 (K): HA 4.094 4.094 4.074 0.020 RESID 83 (K): C 179.037 179.037 178.502 0.535 RESID 83 (K): CA 59.075 59.075 58.525 0.550 RESID 83 (K): CB 32.148 32.148 31.934 0.214 RESID 83 (K): H 8.343 8.343 7.501 0.842 RESID 84 (I): N 120.298 120.298 118.824 1.474 RESID 84 (I): HA 3.485 3.485 3.799 -0.314 RESID 84 (I): C 177.063 177.063 178.136 -1.073 RESID 84 (I): CA 66.188 66.188 65.105 1.083 RESID 84 (I): CB 38.388 38.388 37.731 0.657 RESID 84 (I): H 8.496 8.496 7.630 0.866 RESID 85 (A): HA 3.816 3.816 3.953 -0.137 RESID 85 (A): C 179.891 179.891 179.455 0.436 RESID 85 (A): CA 55.791 55.791 55.100 0.691 RESID 85 (A): CB 18.048 18.048 17.887 0.161 RESID 85 (A): H 7.768 7.768 7.998 -0.230 RESID 86 (N): N 116.155 116.155 115.690 0.465 RESID 86 (N): HA 4.535 4.535 4.496 0.039 RESID 86 (N): C 178.423 178.423 177.017 1.406 RESID 86 (N): CA 56.106 56.106 55.614 0.492 RESID 86 (N): CB 38.784 38.784 38.451 0.333 RESID 86 (N): H 8.355 8.355 7.943 0.412 RESID 87 (E): N 120.806 120.806 119.476 1.330 RESID 87 (E): HA 4.176 4.176 4.146 0.030 RESID 87 (E): C 178.381 178.381 178.602 -0.221 RESID 87 (E): CA 58.909 58.909 58.452 0.457 RESID 87 (E): CB 29.652 29.652 29.815 -0.163 RESID 87 (E): H 8.431 8.431 7.692 0.739 RESID 88 (L): N 115.825 115.825 116.983 -1.158 RESID 88 (L): HA 4.356 4.356 4.299 0.057 RESID 88 (L): C 177.442 177.442 178.229 -0.787 RESID 88 (L): CA 54.577 54.577 55.174 -0.597 RESID 88 (L): CB 43.500 43.500 42.352 1.148 RESID 88 (L): H 7.547 7.547 7.780 -0.233 RESID 89 (G): N 109.579 109.579 107.069 2.510 RESID 89 (G): C 174.321 174.321 174.200 0.121 RESID 89 (G): CA 46.508 46.508 45.717 0.791 RESID 89 (G): H 7.934 7.934 7.944 -0.010 RESID 90 (A): N 120.990 120.990 121.833 -0.843 RESID 90 (A): HA 4.649 4.649 4.450 0.199 RESID 90 (A): C 177.053 177.053 176.811 0.242 RESID 90 (A): CA 51.074 51.074 53.080 -2.006 RESID 90 (A): CB 21.819 21.819 19.852 1.967 RESID 90 (A): H 8.017 8.017 8.033 -0.016 RESID 91 (K): N 120.615 120.615 118.710 1.905 RESID 91 (K): HA 4.416 4.416 4.529 -0.113 RESID 91 (K): C 175.765 175.765 175.982 -0.217 RESID 91 (K): CA 56.179 56.179 56.131 0.048 RESID 91 (K): CB 32.742 32.742 33.822 -1.080 RESID 91 (K): H 8.366 8.366 8.181 0.185 RESID 92 (Q): N 119.273 119.273 117.539 1.734 RESID 92 (Q): HA 5.161 5.161 4.547 0.614 RESID 92 (Q): C 175.136 175.136 173.589 1.547 RESID 92 (Q): CA 54.110 54.110 55.750 -1.640 RESID 92 (Q): CB 30.681 30.681 32.081 -1.400 RESID 92 (Q): H 8.495 8.495 8.382 0.113 RESID 93 (S): N 117.003 117.003 114.836 2.167 RESID 93 (S): HA 4.781 4.781 4.693 0.088 RESID 93 (S): C 173.735 173.735 174.458 -0.723 RESID 93 (S): CA 57.819 57.819 57.513 0.306 RESID 93 (S): CB 64.648 64.648 64.951 -0.303 RESID 93 (S): H 8.441 8.441 8.384 0.057 RESID 94 (T): HA 4.781 4.781 4.493 0.288 RESID 94 (T): CA 61.111 61.111 62.208 -1.097 RESID 94 (T): CB 71.032 71.032 69.431 1.601 RESID 95 (T): N 119.923 119.923 119.539 0.384 RESID 95 (T): HA 5.098 5.098 4.729 0.369 RESID 95 (T): CA 60.438 60.438 60.177 0.261 RESID 95 (T): CB 70.780 70.780 70.166 0.614 RESID 95 (T): H 8.762 8.762 8.554 0.208 RESID 96 (T): HA 4.367 4.367 4.606 -0.239 RESID 96 (T): CA 61.740 61.740 61.903 -0.163 RESID 96 (T): CB 70.992 70.992 70.561 0.431 RESID 97 (T): N 120.315 120.315 119.797 0.518 RESID 97 (T): HA 5.363 5.363 4.692 0.671 RESID 97 (T): CA 61.379 61.379 61.766 -0.386 RESID 97 (T): CB 71.216 71.216 70.641 0.575 RESID 97 (T): H 8.999 8.999 8.476 0.523 RESID 98 (D): HA 5.192 5.192 4.885 0.307 RESID 98 (D): C 175.672 175.672 177.212 -1.540 RESID 98 (D): CA 52.593 52.593 53.744 -1.151 RESID 98 (D): CB 41.735 41.735 43.009 -1.274 RESID 99 (G): N 111.919 111.919 108.982 2.937 RESID 99 (G): C 174.049 174.049 174.355 -0.306 RESID 99 (G): CA 45.026 45.026 46.684 -1.658 RESID 99 (G): H 7.817 7.817 8.519 -0.702 RESID 100 (D): HA 4.554 4.554 4.979 -0.425 RESID 100 (D): C 177.518 177.518 176.019 1.499 RESID 100 (D): CA 57.488 57.488 53.493 3.995 RESID 100 (D): CB 41.637 41.637 42.379 -0.742 RESID 101 (T): N 112.835 112.835 114.965 -2.130 RESID 101 (T): HA 4.613 4.613 4.020 0.593 RESID 101 (T): C 173.003 173.003 172.836 0.167 RESID 101 (T): CA 60.857 60.857 63.473 -2.616 RESID 101 (T): CB 70.589 70.589 69.041 1.548 RESID 101 (T): H 7.819 7.819 8.020 -0.201 RESID 102 (F): N 126.633 126.633 123.580 3.053 RESID 102 (F): HA 4.891 4.891 4.984 -0.093 RESID 102 (F): C 173.286 173.286 173.110 0.176 RESID 102 (F): CA 57.173 57.173 57.056 0.117 RESID 102 (F): CB 40.719 40.719 43.677 -2.958 RESID 102 (F): H 8.581 8.581 8.645 -0.064 RESID 103 (E): N 125.528 125.528 127.611 -2.083 RESID 103 (E): HA 5.237 5.237 5.254 -0.017 RESID 103 (E): C 173.851 173.851 174.209 -0.358 RESID 103 (E): CA 54.060 54.060 54.259 -0.199 RESID 103 (E): CB 34.318 34.318 33.902 0.416 RESID 103 (E): H 7.986 7.986 8.280 -0.294 RESID 104 (V): N 124.582 124.582 127.255 -2.673 RESID 104 (V): HA 4.644 4.644 4.371 0.273 RESID 104 (V): C 173.763 173.763 174.611 -0.848 RESID 104 (V): CA 59.963 59.963 61.111 -1.147 RESID 104 (V): CB 34.370 34.370 33.194 1.177 RESID 104 (V): H 9.245 9.245 8.904 0.341 RESID 105 (E): N 127.755 127.755 129.318 -1.563 RESID 105 (E): HA 5.252 5.252 4.858 0.394 RESID 105 (E): C 174.572 174.572 175.356 -0.784 RESID 105 (E): CA 54.359 54.359 55.084 -0.725 RESID 105 (E): CB 32.818 32.818 31.052 1.766 RESID 105 (E): H 9.040 9.040 8.584 0.456 RESID 106 (V): N 127.452 127.452 126.348 1.104 RESID 106 (V): HA 4.768 4.768 4.170 0.598 RESID 106 (V): C 174.692 174.692 174.678 0.014 RESID 106 (V): CA 60.423 60.423 61.856 -1.433 RESID 106 (V): CB 34.142 34.142 31.994 2.148 RESID 106 (V): H 9.315 9.315 8.486 0.829 RESID 107 (I): N 127.006 127.006 128.981 -1.975 RESID 107 (I): HA 4.617 4.617 4.432 0.185 RESID 107 (I): C 176.187 176.187 175.394 0.793 RESID 107 (I): CA 60.406 60.406 58.792 1.614 RESID 107 (I): CB 38.521 38.521 36.551 1.970 RESID 107 (I): H 8.814 8.814 8.371 0.443 RESID 108 (L): N 128.313 128.313 129.440 -1.127 RESID 108 (L): HA 4.757 4.757 4.416 0.341 RESID 108 (L): C 176.058 176.058 176.036 0.022 RESID 108 (L): CA 54.124 54.124 54.112 0.012 RESID 108 (L): CB 43.074 43.074 41.345 1.729 RESID 108 (L): H 8.652 8.652 8.212 0.440 RESID 109 (E): HA 4.532 4.532 4.377 0.155 RESID 109 (E): C 175.408 175.408 175.956 -0.548 RESID 109 (E): CA 55.361 55.361 55.567 -0.206 RESID 109 (E): CB 30.647 30.647 29.298 1.349 RESID 110 (L): N 125.467 125.467 123.925 1.542 RESID 110 (L): HA 4.401 4.401 4.428 -0.027 RESID 110 (L): C 176.854 176.854 176.854 0.000 RESID 110 (L): CA 54.969 54.969 54.694 0.275 RESID 110 (L): CB 42.515 42.515 42.010 0.505 RESID 110 (L): H 8.402 8.402 8.102 0.300 RESID 111 (E): N 121.575 121.575 120.386 1.189 RESID 111 (E): HA 4.261 4.261 4.288 -0.027 RESID 111 (E): CA 56.521 56.521 56.449 0.072 RESID 111 (E): CB 30.291 30.291 28.168 2.123 RESID 111 (E): H 8.607 8.607 8.570 0.037 N HA C CA CB H RESID 4 (K): ----- 0.180 -0.294 -0.992 0.082 ----- RESID 5 (E): 4.721 -0.044 -0.242 1.195 -0.405 0.209 RESID 6 (L): 0.104 -0.084 -1.493 0.281 0.789 -0.414 RESID 7 (R): -2.776 0.013 -0.892 -0.843 1.755 -0.183 RESID 8 (V): 4.361 -0.658 -1.373 0.622 0.148 0.406 RESID 9 (E): 0.459 0.153 0.294 0.590 -0.199 -0.256 RESID 10 (I): 1.822 0.543 -0.496 -1.006 1.616 1.167 RESID 11 (K): -3.759 0.303 0.635 -0.252 0.702 0.411 RESID 12 (I): -3.706 1.025 0.234 0.045 2.550 0.503 RESID 13 (D): 0.393 0.202 -0.782 -0.275 2.921 1.196 RESID 14 (C): -0.723 0.071 -1.869 1.627 2.045 0.735 RESID 15 (G): -0.361 ----- 0.061 -0.218 ----- 0.579 RESID 16 (N): ----- 0.092 -0.171 1.520 1.254 ----- RESID 17 (D): -4.066 -0.018 -1.013 -1.843 -0.395 0.206 RESID 18 (D): 1.852 -0.130 1.145 0.156 0.497 -0.167 RESID 19 (K): 0.419 0.074 1.361 -0.004 -1.632 0.553 RESID 20 (E): -3.533 0.166 0.859 0.540 0.820 0.070 RESID 21 (T): -3.902 -0.012 0.150 0.410 0.827 0.156 RESID 22 (T): 1.604 0.094 -0.268 0.878 -0.572 -0.075 RESID 23 (Y): -0.314 0.056 -1.713 -0.355 2.088 0.988 RESID 24 (D): -3.332 0.013 -1.813 -0.525 -0.536 -0.178 RESID 25 (L): 6.133 -0.521 0.716 -0.715 -1.834 0.687 RESID 26 (Y): 6.264 -0.450 1.254 -0.254 -2.343 0.257 RESID 27 (F): -6.669 0.376 0.884 1.862 0.296 -0.984 RESID 28 (S): -6.074 0.086 0.897 0.393 -1.060 0.157 RESID 29 (K): 5.247 0.636 1.622 -1.045 -2.555 0.876 RESID 30 (A): ----- -0.074 ----- 0.266 0.319 ----- RESID 31 (E): -0.757 0.085 0.272 0.280 -0.120 0.228 RESID 32 (E): 1.901 0.129 0.687 0.503 0.124 -0.345 RESID 33 (A): 0.668 0.102 0.724 0.367 -0.223 0.415 RESID 34 (K): 0.535 0.058 0.896 -0.218 0.121 -0.041 RESID 35 (E): 0.989 0.063 0.325 0.055 -0.250 0.363 RESID 36 (L): 0.925 0.041 -1.548 0.320 0.973 0.776 RESID 37 (L): -1.060 -0.220 -0.232 0.870 0.418 -0.756 RESID 38 (K): -2.416 -0.032 -0.400 -0.288 0.283 -0.642 RESID 39 (K): -0.658 0.159 0.491 -0.430 0.310 -0.094 RESID 40 (V): 0.145 0.008 0.699 0.431 0.284 1.044 RESID 41 (A): -1.305 0.026 -0.673 -0.155 0.374 0.207 RESID 42 (E): -0.572 -0.040 0.269 0.656 0.071 0.218 RESID 43 (K): 1.049 -0.324 0.661 1.183 0.161 0.001 RESID 44 (A): 0.589 0.120 -0.041 0.302 -0.502 0.422 RESID 45 (A): -2.036 0.011 -0.654 0.577 -0.028 0.648 RESID 46 (D): -1.882 0.034 -0.669 0.201 1.541 -0.170 RESID 47 (K): -0.113 -0.093 -0.208 1.041 0.336 0.112 RESID 48 (I): 1.454 -0.142 1.237 1.877 1.594 0.758 RESID 49 (K): -0.882 -0.052 0.542 0.728 0.114 0.393 RESID 50 (K): 0.686 0.098 0.183 0.099 0.244 0.190 RESID 51 (Q): -0.879 0.050 1.004 0.134 -1.372 0.688 RESID 52 (G): -1.603 ----- 0.121 1.718 ----- 0.396 RESID 53 (C): -4.577 0.176 -2.020 -0.476 3.326 -0.908 RESID 54 (K): -1.293 0.111 -1.085 -1.202 1.063 0.493 RESID 55 (R): 1.220 0.658 0.825 -0.258 0.828 0.017 RESID 56 (V): -1.326 0.324 -1.708 -0.704 -1.014 0.170 RESID 57 (K): -0.291 0.914 -0.041 -0.701 1.356 -0.151 RESID 58 (I): -0.862 0.734 -0.077 -0.143 1.921 0.501 RESID 59 (R): -3.193 1.092 0.561 -0.653 2.371 0.615 RESID 60 (F): -10.163 0.016 -0.372 0.396 -1.397 -0.084 RESID 61 (E): -4.185 0.418 2.307 -0.029 0.720 1.778 RESID 62 (K): -6.498 0.022 2.768 2.980 -0.016 -0.319 RESID 63 (K): -3.812 -0.243 -0.122 1.882 -1.519 -0.261 RESID 64 (G): ----- ----- -0.202 0.187 ----- ----- RESID 65 (L): 0.067 0.083 1.228 -0.815 1.032 0.507 RESID 66 (D): 8.801 0.075 0.547 -1.263 -1.816 0.584 RESID 67 (D): -2.288 -0.054 0.535 0.657 0.098 -0.153 RESID 68 (D): 0.049 -0.163 0.010 0.822 0.273 0.257 RESID 69 (A): 0.376 -0.300 0.110 0.154 0.851 0.211 RESID 70 (R): -1.994 -0.178 0.431 0.831 0.746 0.473 RESID 71 (K): -0.961 -0.228 0.801 0.828 0.508 0.331 RESID 72 (K): 1.133 -0.425 0.019 1.334 0.371 -0.096 RESID 73 (A): 0.561 -0.060 -0.953 0.243 -0.279 0.446 RESID 74 (K): -0.638 0.135 -1.229 0.882 0.569 0.409 RESID 75 (K): -1.661 -0.089 0.160 -0.122 0.192 -0.062 RESID 76 (W): -0.421 -0.010 -0.111 0.145 0.611 0.046 RESID 77 (A): -0.617 0.300 -0.650 0.375 0.368 0.738 RESID 78 (L): -1.422 0.033 0.685 0.626 -0.128 0.759 RESID 79 (E): 2.214 0.068 0.488 0.315 -0.092 0.228 RESID 80 (V): 2.947 -0.049 -0.396 0.248 -0.374 0.458 RESID 81 (A): 1.238 -0.150 -1.142 0.420 0.298 0.173 RESID 82 (N): -0.490 -0.087 0.119 0.285 0.417 -0.639 RESID 83 (K): -0.039 0.020 0.535 0.550 0.214 0.842 RESID 84 (I): 1.474 -0.314 -1.073 1.083 0.657 0.866 RESID 85 (A): ----- -0.137 0.436 0.691 0.161 -0.230 RESID 86 (N): 0.465 0.039 1.406 0.492 0.333 0.412 RESID 87 (E): 1.330 0.030 -0.221 0.457 -0.163 0.739 RESID 88 (L): -1.158 0.057 -0.787 -0.597 1.148 -0.233 RESID 89 (G): 2.510 ----- 0.121 0.791 ----- -0.010 RESID 90 (A): -0.843 0.199 0.242 -2.006 1.967 -0.016 RESID 91 (K): 1.905 -0.113 -0.217 0.048 -1.080 0.185 RESID 92 (Q): 1.734 0.614 1.547 -1.640 -1.400 0.113 RESID 93 (S): 2.167 0.088 -0.723 0.306 -0.303 0.057 RESID 94 (T): ----- 0.288 ----- -1.097 1.601 ----- RESID 95 (T): 0.384 0.369 ----- 0.261 0.614 0.208 RESID 96 (T): ----- -0.239 ----- -0.163 0.431 ----- RESID 97 (T): 0.518 0.671 ----- -0.386 0.575 0.523 RESID 98 (D): ----- 0.307 -1.540 -1.151 -1.274 ----- RESID 99 (G): 2.937 ----- -0.306 -1.658 ----- -0.702 RESID 100 (D): ----- -0.425 1.499 3.995 -0.742 ----- RESID 101 (T): -2.130 0.593 0.167 -2.616 1.548 -0.201 RESID 102 (F): 3.053 -0.093 0.176 0.117 -2.958 -0.064 RESID 103 (E): -2.083 -0.017 -0.358 -0.199 0.416 -0.294 RESID 104 (V): -2.673 0.273 -0.848 -1.147 1.177 0.341 RESID 105 (E): -1.563 0.394 -0.784 -0.725 1.766 0.456 RESID 106 (V): 1.104 0.598 0.014 -1.433 2.148 0.829 RESID 107 (I): -1.975 0.185 0.793 1.614 1.970 0.443 RESID 108 (L): -1.127 0.341 0.022 0.012 1.729 0.440 RESID 109 (E): ----- 0.155 -0.548 -0.206 1.349 ----- RESID 110 (L): 1.542 -0.027 0.000 0.275 0.505 0.300 RESID 111 (E): 1.189 -0.027 ----- 0.072 2.123 0.037 DATA CS_STAT_INFO N RMS: 2.778 ppm Count: 98 Average Difference: 0.310 +/- 2.775 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 104 Average Difference: -0.085 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.899 ppm Count: 102 Average Difference: -0.024 +/- 0.903 ppm DATA CS_STAT_INFO CA RMS: 0.968 ppm Count: 109 Average Difference: -0.143 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 1.196 ppm Count: 104 Average Difference: -0.359 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 99 Average Difference: -0.235 +/- 0.465 ppm