For BMRB entry 25786: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.857 119.857 119.507 0.350 RESID 15 (N): HA 4.719 4.719 4.763 -0.044 RESID 15 (N): C 175.735 175.735 174.764 0.971 RESID 15 (N): CA 53.556 53.556 54.136 -0.580 RESID 15 (N): CB 38.731 38.731 37.985 0.746 RESID 15 (N): H 8.425 8.425 8.599 -0.174 RESID 16 (R): N 122.030 122.030 123.682 -1.652 RESID 16 (R): HA 4.211 4.211 4.451 -0.240 RESID 16 (R): C 176.669 176.669 177.848 -1.179 RESID 16 (R): CA 57.735 57.735 56.397 1.338 RESID 16 (R): CB 30.224 30.224 30.157 0.067 RESID 16 (R): H 8.347 8.347 8.113 0.234 RESID 17 (H): N 118.590 118.590 120.112 -1.522 RESID 17 (H): HA 4.563 4.563 4.505 0.058 RESID 17 (H): C 176.284 176.284 177.405 -1.121 RESID 17 (H): CA 58.394 58.394 59.150 -0.756 RESID 17 (H): CB 30.362 30.362 29.811 0.551 RESID 17 (H): H 8.395 8.395 7.984 0.411 RESID 18 (A): N 122.047 122.047 121.341 0.706 RESID 18 (A): HA 4.182 4.182 4.264 -0.082 RESID 18 (A): C 180.003 180.003 178.163 1.840 RESID 18 (A): CA 54.294 54.294 54.151 0.143 RESID 18 (A): CB 18.849 18.849 17.982 0.867 RESID 18 (A): H 8.436 8.436 8.604 -0.168 RESID 19 (A): N 122.607 122.607 120.270 2.337 RESID 19 (A): HA 4.275 4.275 4.134 0.141 RESID 19 (A): C 180.295 180.295 178.820 1.475 RESID 19 (A): CA 55.040 55.040 54.563 0.477 RESID 19 (A): CB 18.267 18.267 18.713 -0.446 RESID 19 (A): H 8.402 8.402 7.585 0.817 RESID 20 (D): N 118.796 118.796 119.151 -0.355 RESID 20 (D): HA 4.837 4.837 4.579 0.258 RESID 20 (D): C 177.313 177.313 177.831 -0.518 RESID 20 (D): CA 56.725 56.725 56.641 0.084 RESID 20 (D): CB 40.189 40.189 41.200 -1.011 RESID 20 (D): H 8.317 8.317 8.077 0.240 RESID 21 (Y): N 120.958 120.958 120.415 0.543 RESID 21 (Y): HA 4.058 4.058 4.326 -0.268 RESID 21 (Y): C 176.282 176.282 177.189 -0.907 RESID 21 (Y): CA 61.892 61.892 61.161 0.731 RESID 21 (Y): CB 38.655 38.655 38.508 0.147 RESID 21 (Y): H 8.679 8.679 7.727 0.952 RESID 22 (Q): N 117.715 117.715 118.544 -0.829 RESID 22 (Q): HA 3.826 3.826 4.016 -0.190 RESID 22 (Q): C 178.197 178.197 178.299 -0.102 RESID 22 (Q): CA 59.110 59.110 59.431 -0.321 RESID 22 (Q): CB 27.430 27.430 27.907 -0.477 RESID 22 (Q): H 8.236 8.236 7.837 0.399 RESID 23 (Q): N 118.526 118.526 118.504 0.022 RESID 23 (Q): HA 4.100 4.100 4.223 -0.123 RESID 23 (Q): C 177.521 177.521 178.807 -1.286 RESID 23 (Q): CA 58.915 58.915 58.729 0.186 RESID 23 (Q): CB 29.032 29.032 28.152 0.880 RESID 23 (Q): H 8.003 8.003 7.915 0.088 RESID 24 (L): N 121.914 121.914 121.610 0.304 RESID 24 (L): HA 3.444 3.444 3.254 0.190 RESID 24 (L): C 176.882 176.882 177.900 -1.018 RESID 24 (L): CA 58.115 58.115 57.420 0.695 RESID 24 (L): CB 41.704 41.704 41.283 0.421 RESID 24 (L): H 8.031 8.031 7.645 0.386 RESID 25 (R): N 116.645 116.645 118.941 -2.296 RESID 25 (R): HA 3.395 3.395 3.554 -0.159 RESID 25 (R): C 177.469 177.469 178.317 -0.848 RESID 25 (R): CA 60.246 60.246 59.790 0.456 RESID 25 (R): CB 29.925 29.925 29.867 0.058 RESID 25 (R): H 7.981 7.981 8.082 -0.101 RESID 26 (E): N 115.943 115.943 118.418 -2.475 RESID 26 (E): HA 3.832 3.832 3.911 -0.079 RESID 26 (E): C 179.682 179.682 179.046 0.636 RESID 26 (E): CA 59.517 59.517 59.384 0.133 RESID 26 (E): CB 29.439 29.439 29.397 0.042 RESID 26 (E): H 8.160 8.160 8.402 -0.242 RESID 27 (R): N 118.766 118.766 120.131 -1.365 RESID 27 (R): HA 4.144 4.144 4.120 0.024 RESID 27 (R): C 179.241 179.241 178.576 0.665 RESID 27 (R): CA 58.855 58.855 58.913 -0.058 RESID 27 (R): CB 29.996 29.996 30.254 -0.258 RESID 27 (R): H 8.283 8.283 7.963 0.320 RESID 28 (L): N 122.077 122.077 120.598 1.479 RESID 28 (L): HA 4.106 4.106 3.939 0.167 RESID 28 (L): C 178.766 178.766 179.028 -0.262 RESID 28 (L): CA 58.558 58.558 57.977 0.581 RESID 28 (L): CB 42.514 42.514 41.463 1.051 RESID 28 (L): H 8.389 8.389 8.236 0.153 RESID 29 (I): N 117.586 117.586 118.995 -1.409 RESID 29 (I): HA 3.339 3.339 3.555 -0.216 RESID 29 (I): C 177.927 177.927 177.717 0.210 RESID 29 (I): CA 66.203 66.203 66.181 0.022 RESID 29 (I): CB 37.823 37.823 37.372 0.451 RESID 29 (I): H 7.914 7.914 7.558 0.356 RESID 30 (Q): N 116.395 116.395 117.289 -0.894 RESID 30 (Q): HA 4.157 4.157 4.121 0.036 RESID 30 (Q): C 179.400 179.400 178.534 0.866 RESID 30 (Q): CA 58.410 58.410 57.887 0.523 RESID 30 (Q): CB 28.804 28.804 28.012 0.792 RESID 30 (Q): H 7.287 7.287 7.661 -0.374 RESID 31 (E): N 120.336 120.336 121.091 -0.755 RESID 31 (E): HA 4.023 4.023 4.155 -0.132 RESID 31 (E): C 178.395 178.395 178.428 -0.033 RESID 31 (E): CA 59.377 59.377 58.986 0.391 RESID 31 (E): CB 30.436 30.436 29.756 0.680 RESID 31 (E): H 8.814 8.814 8.627 0.187 RESID 32 (L): N 115.139 115.139 115.747 -0.608 RESID 32 (L): HA 4.377 4.377 4.389 -0.012 RESID 32 (L): C 176.033 176.033 176.316 -0.283 RESID 32 (L): CA 54.101 54.101 54.922 -0.821 RESID 32 (L): CB 41.354 41.354 42.157 -0.803 RESID 32 (L): H 8.109 8.109 7.865 0.244 RESID 33 (N): N 116.751 116.751 116.517 0.234 RESID 33 (N): HA 4.453 4.453 4.378 0.075 RESID 33 (N): C 174.288 174.288 174.193 0.095 RESID 33 (N): CA 54.024 54.024 53.957 0.067 RESID 33 (N): CB 36.929 36.929 37.592 -0.663 RESID 33 (N): H 7.796 7.796 7.412 0.384 RESID 34 (L): N 117.139 117.139 118.372 -1.233 RESID 34 (L): HA 4.787 4.787 4.864 -0.077 RESID 34 (L): C 176.521 176.521 175.361 1.160 RESID 34 (L): CA 53.079 53.079 53.465 -0.386 RESID 34 (L): CB 44.673 44.673 46.382 -1.709 RESID 34 (L): H 7.728 7.728 8.734 -1.006 RESID 35 (T): N 110.751 110.751 108.042 2.709 RESID 35 (T): HA 4.803 4.803 4.856 -0.053 RESID 35 (T): C 174.438 174.438 173.384 1.054 RESID 35 (T): CA 59.445 59.445 58.444 1.001 RESID 35 (T): CB 68.651 68.651 69.640 -0.989 RESID 35 (T): H 8.001 8.001 8.003 -0.002 RESID 36 (P): HA 4.077 4.077 4.464 -0.387 RESID 36 (P): CA 65.645 65.645 65.010 0.635 RESID 36 (P): CB 31.632 31.632 32.137 -0.505 RESID 37 (Q): N 112.874 112.874 114.128 -1.254 RESID 37 (Q): HA 4.105 4.105 4.350 -0.245 RESID 37 (Q): C 176.960 176.960 176.954 0.006 RESID 37 (Q): CA 57.891 57.891 56.414 1.477 RESID 37 (Q): CB 27.902 27.902 27.960 -0.059 RESID 37 (Q): H 8.005 8.005 8.295 -0.290 RESID 38 (Q): N 116.477 116.477 118.839 -2.362 RESID 38 (Q): HA 4.187 4.187 4.377 -0.190 RESID 38 (Q): C 175.508 175.508 176.480 -0.972 RESID 38 (Q): CA 56.398 56.398 56.168 0.230 RESID 38 (Q): CB 31.126 31.126 30.715 0.411 RESID 38 (Q): H 7.663 7.663 7.810 -0.147 RESID 39 (L): N 120.726 120.726 122.616 -1.890 RESID 39 (L): HA 4.371 4.371 4.561 -0.190 RESID 39 (L): C 174.277 174.277 174.796 -0.519 RESID 39 (L): CA 53.959 53.959 53.608 0.351 RESID 39 (L): CB 41.610 41.610 41.708 -0.098 RESID 39 (L): H 7.286 7.286 8.312 -1.026 RESID 40 (H): N 124.680 124.680 124.696 -0.016 RESID 40 (H): HA 4.808 4.808 4.645 0.163 RESID 40 (H): C 176.727 176.727 176.027 0.700 RESID 40 (H): CA 54.762 54.762 55.840 -1.078 RESID 40 (H): CB 31.521 31.521 32.913 -1.392 RESID 40 (H): H 8.158 8.158 7.932 0.226 RESID 41 (E): HA 4.029 4.029 3.874 0.155 RESID 42 (E): N 113.813 113.813 118.213 -4.400 RESID 42 (E): HA 4.547 4.547 4.238 0.309 RESID 42 (E): C 176.680 176.680 176.731 -0.051 RESID 42 (E): CA 55.313 55.313 56.058 -0.745 RESID 42 (E): CB 29.165 29.165 29.047 0.119 RESID 42 (E): H 8.808 8.808 7.800 1.008 RESID 43 (S): N 118.066 118.066 117.749 0.317 RESID 43 (S): HA 4.088 4.088 4.358 -0.270 RESID 43 (S): C 173.663 173.663 173.654 0.009 RESID 43 (S): CA 60.156 60.156 58.877 1.279 RESID 43 (S): CB 62.827 62.827 63.723 -0.896 RESID 43 (S): H 7.485 7.485 7.511 -0.026 RESID 44 (N): N 123.218 123.218 120.901 2.317 RESID 44 (N): HA 4.392 4.392 4.851 -0.459 RESID 44 (N): C 176.926 176.926 175.894 1.032 RESID 44 (N): CA 53.987 53.987 53.626 0.361 RESID 44 (N): CB 38.433 38.433 39.075 -0.642 RESID 44 (N): H 8.811 8.811 8.412 0.399 RESID 45 (L): N 128.735 128.735 124.806 3.929 RESID 45 (L): HA 3.722 3.722 4.063 -0.341 RESID 45 (L): C 178.143 178.143 178.540 -0.397 RESID 45 (L): CA 57.149 57.149 56.685 0.464 RESID 45 (L): CB 42.250 42.250 42.016 0.235 RESID 45 (L): H 9.385 9.385 8.539 0.846 RESID 46 (I): N 119.379 119.379 120.697 -1.318 RESID 46 (I): HA 4.187 4.187 4.075 0.112 RESID 46 (I): C 180.926 180.926 179.202 1.724 RESID 46 (I): CA 63.814 63.814 64.497 -0.683 RESID 46 (I): CB 36.709 36.709 37.747 -1.038 RESID 46 (I): H 7.659 7.659 7.740 -0.081 RESID 47 (Q): N 121.737 121.737 118.362 3.375 RESID 47 (Q): HA 3.989 3.989 4.161 -0.172 RESID 47 (Q): C 177.739 177.739 176.450 1.289 RESID 47 (Q): CA 58.033 58.033 57.823 0.210 RESID 47 (Q): CB 27.985 27.985 27.886 0.099 RESID 47 (Q): H 8.161 8.161 8.640 -0.479 RESID 48 (A): N 117.777 117.777 120.130 -2.353 RESID 48 (A): HA 4.260 4.260 4.467 -0.207 RESID 48 (A): C 176.582 176.582 177.300 -0.718 RESID 48 (A): CA 52.710 52.710 51.569 1.141 RESID 48 (A): CB 18.601 18.601 20.031 -1.430 RESID 48 (A): H 7.448 7.448 7.420 0.028 RESID 49 (G): N 102.932 102.932 106.127 -3.195 RESID 49 (G): C 174.451 174.451 172.982 1.469 RESID 49 (G): CA 44.967 44.967 44.849 0.118 RESID 49 (G): H 7.445 7.445 7.850 -0.405 RESID 50 (L): N 123.058 123.058 122.626 0.432 RESID 50 (L): HA 4.257 4.257 4.673 -0.416 RESID 50 (L): C 173.460 173.460 175.205 -1.745 RESID 50 (L): CA 55.909 55.909 53.517 2.392 RESID 50 (L): CB 41.454 41.454 43.098 -1.644 RESID 50 (L): H 8.545 8.545 7.978 0.567 RESID 54 (R): N 121.407 121.407 122.412 -1.005 RESID 54 (R): HA 4.088 4.088 3.847 0.241 RESID 54 (R): C 179.647 179.647 177.751 1.896 RESID 54 (R): CA 59.615 59.615 59.466 0.149 RESID 54 (R): CB 30.633 30.633 30.810 -0.177 RESID 54 (R): H 8.412 8.412 8.988 -0.576 RESID 55 (L): N 121.118 121.118 121.134 -0.016 RESID 55 (L): HA 4.332 4.332 4.339 -0.007 RESID 55 (L): C 178.416 178.416 178.597 -0.181 RESID 55 (L): CA 59.035 59.035 58.618 0.417 RESID 55 (L): CB 41.718 41.718 41.183 0.535 RESID 55 (L): H 9.050 9.050 8.122 0.928 RESID 56 (M): N 117.969 117.969 116.602 1.367 RESID 56 (M): HA 4.284 4.284 4.181 0.103 RESID 56 (M): C 178.301 178.301 178.416 -0.115 RESID 56 (M): CA 57.927 57.927 57.730 0.197 RESID 56 (M): CB 31.317 31.317 31.599 -0.282 RESID 56 (M): H 7.875 7.875 7.944 -0.069 RESID 57 (R): N 119.532 119.532 119.789 -0.257 RESID 57 (R): HA 4.096 4.096 4.083 0.013 RESID 57 (R): C 180.458 180.458 179.056 1.402 RESID 57 (R): CA 59.770 59.770 59.541 0.229 RESID 57 (R): CB 29.520 29.520 29.882 -0.362 RESID 57 (R): H 7.609 7.609 8.159 -0.550 RESID 58 (W): N 121.820 121.820 119.954 1.866 RESID 58 (W): HA 4.465 4.465 4.425 0.040 RESID 58 (W): C 177.973 177.973 178.501 -0.528 RESID 58 (W): CA 61.063 61.063 59.622 1.441 RESID 58 (W): CB 28.348 28.348 29.517 -1.169 RESID 58 (W): H 8.207 8.207 8.389 -0.182 RESID 59 (L): N 121.654 121.654 122.166 -0.512 RESID 59 (L): HA 4.274 4.274 4.291 -0.017 RESID 59 (L): C 178.823 178.823 178.306 0.517 RESID 59 (L): CA 59.044 59.044 57.645 1.399 RESID 59 (L): CB 40.851 40.851 41.581 -0.730 RESID 59 (L): H 8.599 8.599 8.173 0.426 RESID 60 (H): N 116.952 116.952 117.378 -0.426 RESID 60 (H): HA 4.389 4.389 4.370 0.019 RESID 60 (H): C 177.635 177.635 177.412 0.223 RESID 60 (H): CA 59.755 59.755 58.817 0.938 RESID 60 (H): CB 30.083 30.083 29.723 0.360 RESID 60 (H): H 7.909 7.909 7.992 -0.083 RESID 61 (W): N 123.194 123.194 122.522 0.672 RESID 61 (W): HA 4.032 4.032 4.413 -0.381 RESID 61 (W): C 179.298 179.298 177.465 1.833 RESID 61 (W): CA 62.541 62.541 60.985 1.556 RESID 61 (W): CB 28.839 28.839 29.687 -0.848 RESID 61 (W): H 8.142 8.142 7.482 0.660 RESID 62 (F): N 120.038 120.038 119.638 0.400 RESID 62 (F): HA 4.205 4.205 3.857 0.348 RESID 62 (F): C 179.080 179.080 178.518 0.562 RESID 62 (F): CA 63.629 63.629 62.859 0.770 RESID 62 (F): CB 38.664 38.664 38.498 0.166 RESID 62 (F): H 9.447 9.447 8.988 0.459 RESID 63 (R): N 118.560 118.560 117.168 1.392 RESID 63 (R): HA 4.258 4.258 4.174 0.084 RESID 63 (R): C 181.328 181.328 178.625 2.703 RESID 63 (R): CA 59.257 59.257 59.316 -0.059 RESID 63 (R): CB 29.697 29.697 29.982 -0.285 RESID 63 (R): H 8.665 8.665 8.674 -0.009 RESID 64 (K): N 122.759 122.759 120.028 2.731 RESID 64 (K): HA 4.019 4.019 4.154 -0.135 RESID 64 (K): C 177.595 177.595 178.534 -0.939 RESID 64 (K): CA 58.651 58.651 58.848 -0.197 RESID 64 (K): CB 31.510 31.510 32.372 -0.862 RESID 64 (K): H 8.690 8.690 7.725 0.965 RESID 65 (N): N 115.681 115.681 115.539 0.142 RESID 65 (N): HA 4.532 4.532 4.559 -0.027 RESID 65 (N): C 173.405 173.405 175.462 -2.057 RESID 65 (N): CA 53.685 53.685 53.784 -0.099 RESID 65 (N): CB 39.038 39.038 38.721 0.317 RESID 65 (N): H 7.246 7.246 8.053 -0.807 RESID 66 (G): N 105.186 105.186 105.688 -0.502 RESID 66 (G): C 173.869 173.869 174.036 -0.167 RESID 66 (G): CA 45.539 45.539 44.835 0.704 RESID 66 (G): H 7.603 7.603 7.632 -0.029 RESID 67 (Y): N 119.699 119.699 122.376 -2.677 RESID 67 (Y): HA 4.542 4.542 4.449 0.093 RESID 67 (Y): C 175.838 175.838 175.265 0.573 RESID 67 (Y): CA 57.858 57.858 57.362 0.496 RESID 67 (Y): CB 38.564 38.564 36.905 1.659 RESID 67 (Y): H 8.248 8.248 8.321 -0.073 RESID 68 (R): N 125.588 125.588 125.675 -0.087 RESID 68 (R): HA 4.389 4.389 4.467 -0.078 RESID 68 (R): C 174.479 174.479 175.542 -1.063 RESID 68 (R): CA 55.649 55.649 55.586 0.063 RESID 68 (R): CB 28.357 28.357 28.973 -0.616 RESID 68 (R): H 8.550 8.550 8.379 0.171 RESID 69 (L): N 122.034 122.034 123.301 -1.267 RESID 69 (L): HA 4.711 4.711 4.740 -0.029 RESID 69 (L): C 175.630 175.630 176.680 -1.050 RESID 69 (L): CA 53.367 53.367 53.727 -0.360 RESID 69 (L): CB 44.286 44.286 43.192 1.094 RESID 69 (L): H 7.421 7.421 7.972 -0.551 RESID 70 (T): N 109.789 109.789 114.251 -4.462 RESID 70 (T): HA 4.721 4.721 4.502 0.219 RESID 70 (T): C 174.636 174.636 174.926 -0.290 RESID 70 (T): CA 59.377 59.377 61.096 -1.720 RESID 70 (T): CB 72.180 72.180 70.941 1.239 RESID 70 (T): H 8.163 8.163 8.002 0.161 RESID 71 (L): N 122.563 122.563 123.376 -0.813 RESID 71 (L): HA 3.885 3.885 4.316 -0.431 RESID 71 (L): C 178.632 178.632 177.886 0.746 RESID 71 (L): CA 58.196 58.196 57.996 0.200 RESID 71 (L): CB 41.940 41.940 42.092 -0.152 RESID 71 (L): H 8.825 8.825 8.706 0.119 RESID 72 (R): N 115.949 115.949 118.588 -2.639 RESID 72 (R): HA 3.876 3.876 4.199 -0.323 RESID 72 (R): C 178.893 178.893 178.560 0.333 RESID 72 (R): CA 59.147 59.147 59.338 -0.191 RESID 72 (R): CB 29.631 29.631 28.993 0.638 RESID 72 (R): H 8.244 8.244 8.493 -0.249 RESID 73 (E): N 117.665 117.665 119.833 -2.168 RESID 73 (E): HA 3.951 3.951 4.127 -0.176 RESID 73 (E): C 178.762 178.762 179.080 -0.318 RESID 73 (E): CA 59.092 59.092 59.790 -0.698 RESID 73 (E): CB 29.739 29.739 28.557 1.182 RESID 73 (E): H 7.461 7.461 8.729 -1.268 RESID 74 (L): N 117.724 117.724 119.217 -1.493 RESID 74 (L): HA 3.898 3.898 4.426 -0.528 RESID 74 (L): C 179.355 179.355 178.899 0.456 RESID 74 (L): CA 57.469 57.469 56.910 0.560 RESID 74 (L): CB 41.619 41.619 41.336 0.283 RESID 74 (L): H 7.413 7.413 7.521 -0.108 RESID 75 (Y): N 114.976 114.976 120.855 -5.879 RESID 75 (Y): HA 4.054 4.054 4.243 -0.189 RESID 75 (Y): C 176.656 176.656 176.485 0.171 RESID 75 (Y): CA 60.638 60.638 60.811 -0.173 RESID 75 (Y): CB 39.688 39.688 38.338 1.350 RESID 75 (Y): H 8.086 8.086 7.992 0.094 RESID 76 (A): N 119.116 119.116 119.469 -0.353 RESID 76 (A): HA 4.052 4.052 4.320 -0.268 RESID 76 (A): C 178.156 178.156 177.390 0.766 RESID 76 (A): CA 54.468 54.468 53.483 0.985 RESID 76 (A): CB 18.535 18.535 19.846 -1.311 RESID 76 (A): H 7.776 7.776 8.140 -0.364 RESID 77 (A): N 116.862 116.862 120.956 -4.094 RESID 77 (A): C 173.737 173.737 174.569 -0.832 RESID 77 (A): CA 49.713 49.713 49.066 0.647 RESID 77 (A): CB 19.226 19.226 19.305 -0.079 RESID 77 (A): H 6.706 6.706 7.785 -1.079 RESID 78 (P): HA 5.018 5.018 4.985 0.033 RESID 78 (P): CA 61.523 61.523 62.356 -0.833 RESID 78 (P): CB 28.845 28.845 30.465 -1.620 RESID 79 (T): N 111.947 111.947 113.077 -1.130 RESID 79 (T): HA 4.396 4.396 4.579 -0.183 RESID 79 (T): C 173.000 173.000 174.330 -1.330 RESID 79 (T): CA 58.059 58.059 60.079 -2.020 RESID 79 (T): CB 72.247 72.247 72.178 0.069 RESID 79 (T): H 7.664 7.664 7.163 0.501 RESID 80 (L): N 123.227 123.227 124.724 -1.497 RESID 80 (L): HA 3.747 3.747 3.857 -0.110 RESID 80 (L): C 179.028 179.028 177.937 1.091 RESID 80 (L): CA 58.209 58.209 57.689 0.520 RESID 80 (L): CB 41.579 41.579 41.375 0.204 RESID 80 (L): H 9.609 9.609 8.461 1.148 RESID 81 (A): N 119.663 119.663 122.158 -2.495 RESID 81 (A): HA 4.141 4.141 4.249 -0.108 RESID 81 (A): C 181.038 181.038 179.255 1.783 RESID 81 (A): CA 54.876 54.876 54.968 -0.092 RESID 81 (A): CB 18.428 18.428 18.146 0.282 RESID 81 (A): H 8.831 8.831 8.362 0.469 RESID 82 (A): N 122.181 122.181 121.139 1.042 RESID 82 (A): HA 4.225 4.225 4.256 -0.031 RESID 82 (A): C 181.868 181.868 179.704 2.164 RESID 82 (A): CA 54.808 54.808 54.413 0.395 RESID 82 (A): CB 19.088 19.088 18.749 0.339 RESID 82 (A): H 8.272 8.272 7.588 0.684 RESID 83 (W): N 123.399 123.399 119.464 3.935 RESID 83 (W): HA 4.543 4.543 4.387 0.156 RESID 83 (W): C 178.633 178.633 178.590 0.043 RESID 83 (W): CA 59.562 59.562 58.061 1.501 RESID 83 (W): CB 28.301 28.301 28.393 -0.092 RESID 83 (W): H 9.378 9.378 8.186 1.192 RESID 84 (N): N 118.250 118.250 118.300 -0.050 RESID 84 (N): HA 4.616 4.616 4.274 0.342 RESID 84 (N): C 177.231 177.231 177.437 -0.206 RESID 84 (N): CA 57.096 57.096 56.727 0.369 RESID 84 (N): CB 39.229 39.229 37.828 1.401 RESID 84 (N): H 9.136 9.136 8.780 0.356 RESID 85 (Q): N 116.261 116.261 119.960 -3.699 RESID 85 (Q): HA 4.011 4.011 4.072 -0.061 RESID 85 (Q): C 179.455 179.455 178.940 0.515 RESID 85 (Q): CA 58.748 58.748 59.130 -0.382 RESID 85 (Q): CB 27.840 27.840 28.713 -0.873 RESID 85 (Q): H 7.511 7.511 7.508 0.003 RESID 86 (L): N 121.554 121.554 119.073 2.481 RESID 86 (L): HA 4.041 4.041 4.027 0.014 RESID 86 (L): C 179.171 179.171 179.095 0.076 RESID 86 (L): CA 57.804 57.804 57.605 0.199 RESID 86 (L): CB 41.915 41.915 41.770 0.145 RESID 86 (L): H 8.172 8.172 8.275 -0.103 RESID 87 (M): N 117.874 117.874 116.417 1.457 RESID 87 (M): HA 3.752 3.752 4.644 -0.892 RESID 87 (M): C 178.221 178.221 178.854 -0.633 RESID 87 (M): CA 59.481 59.481 58.921 0.560 RESID 87 (M): CB 34.875 34.875 33.514 1.361 RESID 87 (M): H 8.197 8.197 7.894 0.303 RESID 88 (L): N 117.598 117.598 122.288 -4.690 RESID 88 (L): HA 4.054 4.054 4.494 -0.440 RESID 88 (L): C 179.237 179.237 178.946 0.291 RESID 88 (L): CA 57.076 57.076 57.153 -0.077 RESID 88 (L): CB 42.395 42.395 42.060 0.335 RESID 88 (L): H 7.902 7.902 8.515 -0.613 RESID 89 (S): N 113.195 113.195 114.020 -0.825 RESID 89 (S): HA 4.038 4.038 4.321 -0.282 RESID 89 (S): C 175.090 175.090 175.085 0.005 RESID 89 (S): CA 59.901 59.901 60.937 -1.036 RESID 89 (S): CB 63.834 63.834 63.237 0.597 RESID 89 (S): H 7.958 7.958 8.514 -0.556 RESID 90 (R): N 122.031 122.031 117.140 4.891 RESID 90 (R): HA 4.701 4.701 4.480 0.221 RESID 90 (R): C 175.695 175.695 176.147 -0.452 RESID 90 (R): CA 53.905 53.905 55.773 -1.867 RESID 90 (R): CB 29.631 29.631 30.309 -0.678 RESID 90 (R): H 7.923 7.923 7.527 0.396 RESID 91 (S): N 117.191 117.191 119.729 -2.538 RESID 91 (S): C 172.914 172.914 172.491 0.423 RESID 91 (S): CA 57.104 57.104 57.120 -0.016 RESID 91 (S): CB 63.437 63.437 63.450 -0.013 RESID 91 (S): H 7.752 7.752 7.985 -0.233 RESID 92 (P): HA 4.420 4.420 4.576 -0.156 RESID 92 (P): CA 63.414 63.414 62.789 0.625 RESID 92 (P): CB 31.895 31.895 32.378 -0.483 N HA C CA CB H RESID 16 (R): -1.652 -0.240 -1.179 1.338 0.067 0.234 RESID 17 (H): -1.522 0.058 -1.121 -0.756 0.551 0.411 RESID 18 (A): 0.706 -0.082 1.840 0.143 0.867 -0.168 RESID 19 (A): 2.337 0.141 1.475 0.477 -0.446 0.817 RESID 20 (D): -0.355 0.258 -0.518 0.084 -1.011 0.240 RESID 21 (Y): 0.543 -0.268 -0.907 0.731 0.147 0.952 RESID 22 (Q): -0.829 -0.190 -0.102 -0.321 -0.477 0.399 RESID 23 (Q): 0.022 -0.123 -1.286 0.186 0.880 0.088 RESID 24 (L): 0.304 0.190 -1.018 0.695 0.421 0.386 RESID 25 (R): -2.296 -0.159 -0.848 0.456 0.058 -0.101 RESID 26 (E): -2.475 -0.079 0.636 0.133 0.042 -0.242 RESID 27 (R): -1.365 0.024 0.665 -0.058 -0.258 0.320 RESID 28 (L): 1.479 0.167 -0.262 0.581 1.051 0.153 RESID 29 (I): -1.409 -0.216 0.210 0.022 0.451 0.356 RESID 30 (Q): -0.894 0.036 0.866 0.523 0.792 -0.374 RESID 31 (E): -0.755 -0.132 -0.033 0.391 0.680 0.187 RESID 32 (L): -0.608 -0.012 -0.283 -0.821 -0.803 0.244 RESID 33 (N): 0.234 0.075 0.095 0.067 -0.663 0.384 RESID 34 (L): -1.233 -0.077 1.160 -0.386 -1.709 -1.006 RESID 35 (T): 2.709 -0.053 1.054 1.001 -0.989 -0.002 RESID 36 (P): ----- -0.387 ----- 0.635 -0.505 ----- RESID 37 (Q): -1.254 -0.245 0.006 1.477 -0.059 -0.290 RESID 38 (Q): -2.362 -0.190 -0.972 0.230 0.411 -0.147 RESID 39 (L): -1.890 -0.190 -0.519 0.351 -0.098 -1.026 RESID 40 (H): -0.016 0.163 0.700 -1.078 -1.392 0.226 RESID 41 (E): ----- 0.155 ----- ----- ----- ----- RESID 42 (E): -4.400 0.309 -0.051 -0.745 0.119 1.008 RESID 43 (S): 0.317 -0.270 0.009 1.279 -0.896 -0.026 RESID 44 (N): 2.317 -0.459 1.032 0.361 -0.642 0.399 RESID 45 (L): 3.929 -0.341 -0.397 0.464 0.235 0.846 RESID 46 (I): -1.318 0.112 1.724 -0.683 -1.038 -0.081 RESID 47 (Q): 3.375 -0.172 1.289 0.210 0.099 -0.479 RESID 48 (A): -2.353 -0.207 -0.718 1.141 -1.430 0.028 RESID 49 (G): -3.195 ----- 1.469 0.118 ----- -0.405 RESID 50 (L): 0.432 -0.416 -1.745 2.392 -1.644 0.567 RESID 54 (R): -1.005 0.241 1.896 0.149 -0.177 -0.576 RESID 55 (L): -0.016 -0.007 -0.181 0.417 0.535 0.928 RESID 56 (M): 1.367 0.103 -0.115 0.197 -0.282 -0.069 RESID 57 (R): -0.257 0.013 1.402 0.229 -0.362 -0.550 RESID 58 (W): 1.866 0.040 -0.528 1.441 -1.169 -0.182 RESID 59 (L): -0.512 -0.017 0.517 1.399 -0.730 0.426 RESID 60 (H): -0.426 0.019 0.223 0.938 0.360 -0.083 RESID 61 (W): 0.672 -0.381 1.833 1.556 -0.848 0.660 RESID 62 (F): 0.400 0.348 0.562 0.770 0.166 0.459 RESID 63 (R): 1.392 0.084 2.703 -0.059 -0.285 -0.009 RESID 64 (K): 2.731 -0.135 -0.939 -0.197 -0.862 0.965 RESID 65 (N): 0.142 -0.027 -2.057 -0.099 0.317 -0.807 RESID 66 (G): -0.502 ----- -0.167 0.704 ----- -0.029 RESID 67 (Y): -2.677 0.093 0.573 0.496 1.659 -0.073 RESID 68 (R): -0.087 -0.078 -1.063 0.063 -0.616 0.171 RESID 69 (L): -1.267 -0.029 -1.050 -0.360 1.094 -0.551 RESID 70 (T): -4.462 0.219 -0.290 -1.720 1.239 0.161 RESID 71 (L): -0.813 -0.431 0.746 0.200 -0.152 0.119 RESID 72 (R): -2.639 -0.323 0.333 -0.191 0.638 -0.249 RESID 73 (E): -2.168 -0.176 -0.318 -0.698 1.182 -1.268 RESID 74 (L): -1.493 -0.528 0.456 0.560 0.283 -0.108 RESID 75 (Y): -5.879 -0.189 0.171 -0.173 1.350 0.094 RESID 76 (A): -0.353 -0.268 0.766 0.985 -1.311 -0.364 RESID 77 (A): -4.094 ----- -0.832 0.647 -0.079 -1.079 RESID 78 (P): ----- 0.033 ----- -0.833 -1.620 ----- RESID 79 (T): -1.130 -0.183 -1.330 -2.020 0.069 0.501 RESID 80 (L): -1.497 -0.110 1.091 0.520 0.204 1.148 RESID 81 (A): -2.495 -0.108 1.783 -0.092 0.282 0.469 RESID 82 (A): 1.042 -0.031 2.164 0.395 0.339 0.684 RESID 83 (W): 3.935 0.156 0.043 1.501 -0.092 1.192 RESID 84 (N): -0.050 0.342 -0.206 0.369 1.401 0.356 RESID 85 (Q): -3.699 -0.061 0.515 -0.382 -0.873 0.003 RESID 86 (L): 2.481 0.014 0.076 0.199 0.145 -0.103 RESID 87 (M): 1.457 -0.892 -0.633 0.560 1.361 0.303 RESID 88 (L): -4.690 -0.440 0.291 -0.077 0.335 -0.613 RESID 89 (S): -0.825 -0.282 0.005 -1.036 0.597 -0.556 RESID 90 (R): 4.891 0.221 -0.452 -1.867 -0.678 0.396 RESID 91 (S): -2.538 ----- 0.423 -0.016 -0.013 -0.233 RESID 92 (P): ----- -0.156 ----- 0.625 -0.483 ----- DATA CS_STAT_INFO N RMS: 2.168 ppm Count: 71 Average Difference: 0.512 +/- 2.121 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 75 Average Difference: 0.058 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 71 Average Difference: -0.164 +/- 0.990 ppm DATA CS_STAT_INFO CA RMS: 0.809 ppm Count: 74 Average Difference: -0.205 +/- 0.788 ppm DATA CS_STAT_INFO CB RMS: 0.792 ppm Count: 72 Average Difference: 0.049 +/- 0.796 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 71 Average Difference: -0.074 +/- 0.528 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.857 119.857 121.107 -1.250 RESID 15 (N): HA 4.719 4.719 4.598 0.121 RESID 15 (N): C 175.735 175.735 175.074 0.661 RESID 15 (N): CA 53.556 53.556 54.698 -1.142 RESID 15 (N): CB 38.731 38.731 39.123 -0.392 RESID 15 (N): H 8.425 8.425 8.532 -0.107 RESID 16 (R): N 122.030 122.030 114.386 7.644 RESID 16 (R): HA 4.211 4.211 4.318 -0.107 RESID 16 (R): C 176.669 176.669 176.174 0.495 RESID 16 (R): CA 57.735 57.735 56.397 1.338 RESID 16 (R): CB 30.224 30.224 30.682 -0.458 RESID 16 (R): H 8.347 8.347 7.602 0.745 RESID 17 (H): N 118.590 118.590 121.050 -2.460 RESID 17 (H): HA 4.563 4.563 4.350 0.213 RESID 17 (H): C 176.284 176.284 177.344 -1.060 RESID 17 (H): CA 58.394 58.394 59.342 -0.948 RESID 17 (H): CB 30.362 30.362 29.635 0.727 RESID 17 (H): H 8.395 8.395 9.265 -0.870 RESID 18 (A): N 122.047 122.047 121.902 0.145 RESID 18 (A): HA 4.182 4.182 4.151 0.031 RESID 18 (A): C 180.003 180.003 178.764 1.239 RESID 18 (A): CA 54.294 54.294 54.505 -0.211 RESID 18 (A): CB 18.849 18.849 17.719 1.130 RESID 18 (A): H 8.436 8.436 8.659 -0.223 RESID 19 (A): N 122.607 122.607 120.934 1.673 RESID 19 (A): HA 4.275 4.275 4.136 0.139 RESID 19 (A): C 180.295 180.295 179.185 1.110 RESID 19 (A): CA 55.040 55.040 54.530 0.510 RESID 19 (A): CB 18.267 18.267 18.545 -0.278 RESID 19 (A): H 8.402 8.402 8.511 -0.109 RESID 20 (D): N 118.796 118.796 119.105 -0.309 RESID 20 (D): HA 4.837 4.837 4.580 0.257 RESID 20 (D): C 177.313 177.313 177.370 -0.057 RESID 20 (D): CA 56.725 56.725 56.162 0.563 RESID 20 (D): CB 40.189 40.189 40.855 -0.666 RESID 20 (D): H 8.317 8.317 8.555 -0.238 RESID 21 (Y): N 120.958 120.958 120.687 0.271 RESID 21 (Y): HA 4.058 4.058 4.314 -0.256 RESID 21 (Y): C 176.282 176.282 177.230 -0.948 RESID 21 (Y): CA 61.892 61.892 61.188 0.703 RESID 21 (Y): CB 38.655 38.655 38.542 0.113 RESID 21 (Y): H 8.679 8.679 7.602 1.077 RESID 22 (Q): N 117.715 117.715 118.472 -0.757 RESID 22 (Q): HA 3.826 3.826 3.976 -0.150 RESID 22 (Q): C 178.197 178.197 178.153 0.044 RESID 22 (Q): CA 59.110 59.110 59.217 -0.107 RESID 22 (Q): CB 27.430 27.430 27.817 -0.387 RESID 22 (Q): H 8.236 8.236 7.902 0.334 RESID 23 (Q): N 118.526 118.526 118.797 -0.271 RESID 23 (Q): HA 4.100 4.100 3.983 0.117 RESID 23 (Q): C 177.521 177.521 178.688 -1.167 RESID 23 (Q): CA 58.915 58.915 58.847 0.068 RESID 23 (Q): CB 29.032 29.032 28.141 0.891 RESID 23 (Q): H 8.003 8.003 8.111 -0.108 RESID 24 (L): N 121.914 121.914 120.778 1.136 RESID 24 (L): HA 3.444 3.444 3.263 0.181 RESID 24 (L): C 176.882 176.882 178.004 -1.122 RESID 24 (L): CA 58.115 58.115 57.472 0.643 RESID 24 (L): CB 41.704 41.704 41.358 0.346 RESID 24 (L): H 8.031 8.031 7.459 0.572 RESID 25 (R): N 116.645 116.645 118.734 -2.089 RESID 25 (R): HA 3.395 3.395 3.579 -0.184 RESID 25 (R): C 177.469 177.469 178.126 -0.657 RESID 25 (R): CA 60.246 60.246 59.662 0.584 RESID 25 (R): CB 29.925 29.925 29.793 0.132 RESID 25 (R): H 7.981 7.981 8.184 -0.203 RESID 26 (E): N 115.943 115.943 118.893 -2.950 RESID 26 (E): HA 3.832 3.832 3.928 -0.096 RESID 26 (E): C 179.682 179.682 178.461 1.221 RESID 26 (E): CA 59.517 59.517 59.769 -0.252 RESID 26 (E): CB 29.439 29.439 29.555 -0.117 RESID 26 (E): H 8.160 8.160 8.451 -0.291 RESID 27 (R): N 118.766 118.766 119.620 -0.854 RESID 27 (R): HA 4.144 4.144 4.103 0.041 RESID 27 (R): C 179.241 179.241 178.729 0.512 RESID 27 (R): CA 58.855 58.855 59.087 -0.232 RESID 27 (R): CB 29.996 29.996 30.157 -0.161 RESID 27 (R): H 8.283 8.283 7.554 0.729 RESID 28 (L): N 122.077 122.077 120.505 1.572 RESID 28 (L): HA 4.106 4.106 3.968 0.138 RESID 28 (L): C 178.766 178.766 178.890 -0.124 RESID 28 (L): CA 58.558 58.558 58.090 0.468 RESID 28 (L): CB 42.514 42.514 41.706 0.808 RESID 28 (L): H 8.389 8.389 8.007 0.382 RESID 29 (I): N 117.586 117.586 119.576 -1.990 RESID 29 (I): HA 3.339 3.339 3.534 -0.195 RESID 29 (I): C 177.927 177.927 178.162 -0.235 RESID 29 (I): CA 66.203 66.203 65.782 0.421 RESID 29 (I): CB 37.823 37.823 37.586 0.237 RESID 29 (I): H 7.914 7.914 8.492 -0.578 RESID 30 (Q): N 116.395 116.395 117.736 -1.341 RESID 30 (Q): HA 4.157 4.157 4.052 0.105 RESID 30 (Q): C 179.400 179.400 178.862 0.538 RESID 30 (Q): CA 58.410 58.410 58.085 0.325 RESID 30 (Q): CB 28.804 28.804 28.215 0.589 RESID 30 (Q): H 7.287 7.287 7.830 -0.543 RESID 31 (E): N 120.336 120.336 119.179 1.157 RESID 31 (E): HA 4.023 4.023 4.160 -0.137 RESID 31 (E): C 178.395 178.395 178.188 0.207 RESID 31 (E): CA 59.377 59.377 58.237 1.140 RESID 31 (E): CB 30.436 30.436 29.880 0.556 RESID 31 (E): H 8.814 8.814 8.149 0.665 RESID 32 (L): N 115.139 115.139 116.522 -1.383 RESID 32 (L): HA 4.377 4.377 4.370 0.007 RESID 32 (L): C 176.033 176.033 176.625 -0.592 RESID 32 (L): CA 54.101 54.101 54.575 -0.474 RESID 32 (L): CB 41.354 41.354 41.946 -0.592 RESID 32 (L): H 8.109 8.109 8.002 0.107 RESID 33 (N): N 116.751 116.751 116.128 0.623 RESID 33 (N): HA 4.453 4.453 4.383 0.070 RESID 33 (N): C 174.288 174.288 174.406 -0.118 RESID 33 (N): CA 54.024 54.024 54.044 -0.020 RESID 33 (N): CB 36.929 36.929 37.664 -0.735 RESID 33 (N): H 7.796 7.796 7.530 0.266 RESID 34 (L): N 117.139 117.139 117.186 -0.047 RESID 34 (L): HA 4.787 4.787 4.860 -0.073 RESID 34 (L): C 176.521 176.521 175.597 0.924 RESID 34 (L): CA 53.079 53.079 53.458 -0.379 RESID 34 (L): CB 44.673 44.673 45.947 -1.274 RESID 34 (L): H 7.728 7.728 8.529 -0.801 RESID 35 (T): N 110.751 110.751 106.191 4.560 RESID 35 (T): HA 4.803 4.803 4.906 -0.103 RESID 35 (T): C 174.438 174.438 173.280 1.158 RESID 35 (T): CA 59.445 59.445 58.126 1.319 RESID 35 (T): CB 68.651 68.651 69.959 -1.308 RESID 35 (T): H 8.001 8.001 7.920 0.081 RESID 36 (P): HA 4.077 4.077 4.328 -0.251 RESID 36 (P): CA 65.645 65.645 65.277 0.368 RESID 36 (P): CB 31.632 31.632 31.861 -0.230 RESID 37 (Q): N 112.874 112.874 115.240 -2.366 RESID 37 (Q): HA 4.105 4.105 4.253 -0.148 RESID 37 (Q): C 176.960 176.960 177.697 -0.737 RESID 37 (Q): CA 57.891 57.891 57.312 0.579 RESID 37 (Q): CB 27.902 27.902 28.903 -1.001 RESID 37 (Q): H 8.005 8.005 7.605 0.400 RESID 38 (Q): N 116.477 116.477 118.323 -1.846 RESID 38 (Q): HA 4.187 4.187 4.250 -0.063 RESID 38 (Q): C 175.508 175.508 177.175 -1.667 RESID 38 (Q): CA 56.398 56.398 57.168 -0.770 RESID 38 (Q): CB 31.126 31.126 29.617 1.509 RESID 38 (Q): H 7.663 7.663 7.977 -0.314 RESID 39 (L): N 120.726 120.726 121.780 -1.054 RESID 39 (L): HA 4.371 4.371 4.647 -0.276 RESID 39 (L): C 174.277 174.277 174.783 -0.506 RESID 39 (L): CA 53.959 53.959 53.393 0.566 RESID 39 (L): CB 41.610 41.610 41.694 -0.084 RESID 39 (L): H 7.286 7.286 8.177 -0.891 RESID 40 (H): N 124.680 124.680 121.243 3.437 RESID 40 (H): HA 4.808 4.808 4.724 0.084 RESID 40 (H): C 176.727 176.727 176.044 0.683 RESID 40 (H): CA 54.762 54.762 54.498 0.264 RESID 40 (H): CB 31.521 31.521 31.384 0.137 RESID 40 (H): H 8.158 8.158 8.110 0.048 RESID 41 (E): HA 4.029 4.029 4.089 -0.060 RESID 42 (E): N 113.813 113.813 119.318 -5.505 RESID 42 (E): HA 4.547 4.547 4.198 0.349 RESID 42 (E): C 176.680 176.680 176.233 0.447 RESID 42 (E): CA 55.313 55.313 56.527 -1.214 RESID 42 (E): CB 29.165 29.165 29.036 0.129 RESID 42 (E): H 8.808 8.808 8.147 0.661 RESID 43 (S): N 118.066 118.066 117.063 1.003 RESID 43 (S): HA 4.088 4.088 4.058 0.030 RESID 43 (S): C 173.663 173.663 173.825 -0.162 RESID 43 (S): CA 60.156 60.156 58.733 1.423 RESID 43 (S): CB 62.827 62.827 63.149 -0.322 RESID 43 (S): H 7.485 7.485 7.056 0.429 RESID 44 (N): N 123.218 123.218 123.535 -0.317 RESID 44 (N): HA 4.392 4.392 4.891 -0.499 RESID 44 (N): C 176.926 176.926 176.726 0.200 RESID 44 (N): CA 53.987 53.987 52.874 1.113 RESID 44 (N): CB 38.433 38.433 38.725 -0.292 RESID 44 (N): H 8.811 8.811 8.594 0.217 RESID 45 (L): N 128.735 128.735 126.406 2.329 RESID 45 (L): HA 3.722 3.722 3.847 -0.125 RESID 45 (L): C 178.143 178.143 178.407 -0.264 RESID 45 (L): CA 57.149 57.149 57.491 -0.342 RESID 45 (L): CB 42.250 42.250 41.651 0.599 RESID 45 (L): H 9.385 9.385 8.064 1.321 RESID 46 (I): N 119.379 119.379 117.951 1.428 RESID 46 (I): HA 4.187 4.187 4.148 0.039 RESID 46 (I): C 180.926 180.926 179.042 1.884 RESID 46 (I): CA 63.814 63.814 64.431 -0.617 RESID 46 (I): CB 36.709 36.709 37.748 -1.039 RESID 46 (I): H 7.659 7.659 8.046 -0.387 RESID 47 (Q): N 121.737 121.737 118.945 2.792 RESID 47 (Q): HA 3.989 3.989 4.261 -0.272 RESID 47 (Q): C 177.739 177.739 176.319 1.420 RESID 47 (Q): CA 58.033 58.033 57.561 0.472 RESID 47 (Q): CB 27.985 27.985 28.878 -0.892 RESID 47 (Q): H 8.161 8.161 7.882 0.279 RESID 48 (A): N 117.777 117.777 121.157 -3.380 RESID 48 (A): HA 4.260 4.260 4.441 -0.181 RESID 48 (A): C 176.582 176.582 177.617 -1.035 RESID 48 (A): CA 52.710 52.710 52.601 0.109 RESID 48 (A): CB 18.601 18.601 20.576 -1.975 RESID 48 (A): H 7.448 7.448 7.150 0.298 RESID 49 (G): N 102.932 102.932 106.861 -3.929 RESID 49 (G): C 174.451 174.451 172.188 2.263 RESID 49 (G): CA 44.967 44.967 45.735 -0.768 RESID 49 (G): H 7.445 7.445 8.348 -0.903 RESID 50 (L): N 123.058 123.058 122.060 0.998 RESID 50 (L): HA 4.257 4.257 4.841 -0.584 RESID 50 (L): C 173.460 173.460 174.791 -1.331 RESID 50 (L): CA 55.909 55.909 54.309 1.600 RESID 50 (L): CB 41.454 41.454 44.770 -3.316 RESID 50 (L): H 8.545 8.545 7.358 1.187 RESID 54 (R): N 121.407 121.407 121.966 -0.559 RESID 54 (R): HA 4.088 4.088 3.930 0.158 RESID 54 (R): C 179.647 179.647 178.086 1.561 RESID 54 (R): CA 59.615 59.615 59.317 0.298 RESID 54 (R): CB 30.633 30.633 30.661 -0.028 RESID 54 (R): H 8.412 8.412 8.798 -0.386 RESID 55 (L): N 121.118 121.118 120.975 0.143 RESID 55 (L): HA 4.332 4.332 4.446 -0.114 RESID 55 (L): C 178.416 178.416 178.483 -0.067 RESID 55 (L): CA 59.035 59.035 58.564 0.471 RESID 55 (L): CB 41.718 41.718 41.354 0.364 RESID 55 (L): H 9.050 9.050 8.252 0.798 RESID 56 (M): N 117.969 117.969 117.412 0.557 RESID 56 (M): HA 4.284 4.284 4.130 0.154 RESID 56 (M): C 178.301 178.301 178.250 0.051 RESID 56 (M): CA 57.927 57.927 58.811 -0.884 RESID 56 (M): CB 31.317 31.317 32.161 -0.844 RESID 56 (M): H 7.875 7.875 8.258 -0.383 RESID 57 (R): N 119.532 119.532 120.332 -0.800 RESID 57 (R): HA 4.096 4.096 4.118 -0.022 RESID 57 (R): C 180.458 180.458 178.633 1.825 RESID 57 (R): CA 59.770 59.770 58.987 0.783 RESID 57 (R): CB 29.520 29.520 29.459 0.061 RESID 57 (R): H 7.609 7.609 8.253 -0.644 RESID 58 (W): N 121.820 121.820 120.220 1.600 RESID 58 (W): HA 4.465 4.465 4.389 0.076 RESID 58 (W): C 177.973 177.973 178.585 -0.612 RESID 58 (W): CA 61.063 61.063 59.755 1.308 RESID 58 (W): CB 28.348 28.348 29.622 -1.274 RESID 58 (W): H 8.207 8.207 8.363 -0.156 RESID 59 (L): N 121.654 121.654 121.253 0.401 RESID 59 (L): HA 4.274 4.274 4.135 0.139 RESID 59 (L): C 178.823 178.823 177.862 0.961 RESID 59 (L): CA 59.044 59.044 58.291 0.753 RESID 59 (L): CB 40.851 40.851 41.302 -0.451 RESID 59 (L): H 8.599 8.599 8.129 0.470 RESID 60 (H): N 116.952 116.952 118.268 -1.316 RESID 60 (H): HA 4.389 4.389 4.207 0.182 RESID 60 (H): C 177.635 177.635 177.235 0.400 RESID 60 (H): CA 59.755 59.755 60.568 -0.813 RESID 60 (H): CB 30.083 30.083 30.119 -0.036 RESID 60 (H): H 7.909 7.909 8.290 -0.381 RESID 61 (W): N 123.194 123.194 121.892 1.302 RESID 61 (W): HA 4.032 4.032 4.239 -0.207 RESID 61 (W): C 179.298 179.298 178.214 1.084 RESID 61 (W): CA 62.541 62.541 61.484 1.057 RESID 61 (W): CB 28.839 28.839 29.032 -0.193 RESID 61 (W): H 8.142 8.142 7.810 0.332 RESID 62 (F): N 120.038 120.038 117.575 2.463 RESID 62 (F): HA 4.205 4.205 3.650 0.555 RESID 62 (F): C 179.080 179.080 178.549 0.531 RESID 62 (F): CA 63.629 63.629 62.099 1.530 RESID 62 (F): CB 38.664 38.664 38.230 0.434 RESID 62 (F): H 9.447 9.447 8.461 0.986 RESID 63 (R): N 118.560 118.560 120.205 -1.645 RESID 63 (R): HA 4.258 4.258 4.323 -0.065 RESID 63 (R): C 181.328 181.328 179.243 2.085 RESID 63 (R): CA 59.257 59.257 58.499 0.758 RESID 63 (R): CB 29.697 29.697 30.070 -0.373 RESID 63 (R): H 8.665 8.665 8.859 -0.194 RESID 64 (K): N 122.759 122.759 118.235 4.524 RESID 64 (K): HA 4.019 4.019 4.135 -0.116 RESID 64 (K): C 177.595 177.595 176.830 0.765 RESID 64 (K): CA 58.651 58.651 57.772 0.879 RESID 64 (K): CB 31.510 31.510 32.222 -0.712 RESID 64 (K): H 8.690 8.690 7.914 0.776 RESID 65 (N): N 115.681 115.681 116.338 -0.657 RESID 65 (N): HA 4.532 4.532 4.772 -0.240 RESID 65 (N): C 173.405 173.405 174.820 -1.415 RESID 65 (N): CA 53.685 53.685 51.756 1.929 RESID 65 (N): CB 39.038 39.038 38.862 0.176 RESID 65 (N): H 7.246 7.246 7.596 -0.350 RESID 66 (G): N 105.186 105.186 105.385 -0.199 RESID 66 (G): C 173.869 173.869 174.212 -0.343 RESID 66 (G): CA 45.539 45.539 44.937 0.602 RESID 66 (G): H 7.603 7.603 7.602 0.001 RESID 67 (Y): N 119.699 119.699 122.282 -2.583 RESID 67 (Y): HA 4.542 4.542 4.339 0.203 RESID 67 (Y): C 175.838 175.838 175.729 0.109 RESID 67 (Y): CA 57.858 57.858 58.087 -0.230 RESID 67 (Y): CB 38.564 38.564 37.419 1.145 RESID 67 (Y): H 8.248 8.248 8.172 0.076 RESID 68 (R): N 125.588 125.588 126.710 -1.122 RESID 68 (R): HA 4.389 4.389 4.394 -0.005 RESID 68 (R): C 174.479 174.479 174.589 -0.110 RESID 68 (R): CA 55.649 55.649 56.258 -0.609 RESID 68 (R): CB 28.357 28.357 28.416 -0.059 RESID 68 (R): H 8.550 8.550 8.615 -0.065 RESID 69 (L): N 122.034 122.034 119.818 2.216 RESID 69 (L): HA 4.711 4.711 4.957 -0.246 RESID 69 (L): C 175.630 175.630 175.756 -0.126 RESID 69 (L): CA 53.367 53.367 53.561 -0.194 RESID 69 (L): CB 44.286 44.286 44.806 -0.520 RESID 69 (L): H 7.421 7.421 8.022 -0.601 RESID 70 (T): N 109.789 109.789 114.651 -4.862 RESID 70 (T): HA 4.721 4.721 4.670 0.051 RESID 70 (T): C 174.636 174.636 175.004 -0.368 RESID 70 (T): CA 59.377 59.377 61.037 -1.660 RESID 70 (T): CB 72.180 72.180 71.058 1.122 RESID 70 (T): H 8.163 8.163 9.335 -1.172 RESID 71 (L): N 122.563 122.563 123.386 -0.823 RESID 71 (L): HA 3.885 3.885 4.190 -0.305 RESID 71 (L): C 178.632 178.632 177.549 1.083 RESID 71 (L): CA 58.196 58.196 57.266 0.930 RESID 71 (L): CB 41.940 41.940 41.928 0.012 RESID 71 (L): H 8.825 8.825 8.560 0.265 RESID 72 (R): N 115.949 115.949 118.629 -2.680 RESID 72 (R): HA 3.876 3.876 4.345 -0.469 RESID 72 (R): C 178.893 178.893 178.384 0.509 RESID 72 (R): CA 59.147 59.147 59.617 -0.471 RESID 72 (R): CB 29.631 29.631 29.716 -0.085 RESID 72 (R): H 8.244 8.244 8.524 -0.280 RESID 73 (E): N 117.665 117.665 119.940 -2.275 RESID 73 (E): HA 3.951 3.951 4.169 -0.218 RESID 73 (E): C 178.762 178.762 178.556 0.206 RESID 73 (E): CA 59.092 59.092 59.537 -0.445 RESID 73 (E): CB 29.739 29.739 28.689 1.050 RESID 73 (E): H 7.461 7.461 8.571 -1.110 RESID 74 (L): N 117.724 117.724 120.169 -2.445 RESID 74 (L): HA 3.898 3.898 4.225 -0.327 RESID 74 (L): C 179.355 179.355 179.859 -0.504 RESID 74 (L): CA 57.469 57.469 57.527 -0.058 RESID 74 (L): CB 41.619 41.619 41.674 -0.055 RESID 74 (L): H 7.413 7.413 7.284 0.129 RESID 75 (Y): N 114.976 114.976 117.567 -2.591 RESID 75 (Y): HA 4.054 4.054 4.340 -0.286 RESID 75 (Y): C 176.656 176.656 177.705 -1.049 RESID 75 (Y): CA 60.638 60.638 60.473 0.165 RESID 75 (Y): CB 39.688 39.688 37.920 1.768 RESID 75 (Y): H 8.086 8.086 8.264 -0.178 RESID 76 (A): N 119.116 119.116 120.472 -1.356 RESID 76 (A): HA 4.052 4.052 4.248 -0.196 RESID 76 (A): C 178.156 178.156 177.553 0.603 RESID 76 (A): CA 54.468 54.468 53.608 0.860 RESID 76 (A): CB 18.535 18.535 19.506 -0.972 RESID 76 (A): H 7.776 7.776 7.455 0.321 RESID 77 (A): N 116.862 116.862 119.690 -2.828 RESID 77 (A): C 173.737 173.737 174.456 -0.719 RESID 77 (A): CA 49.713 49.713 49.871 -0.158 RESID 77 (A): CB 19.226 19.226 19.840 -0.614 RESID 77 (A): H 6.706 6.706 7.764 -1.058 RESID 78 (P): HA 5.018 5.018 4.870 0.148 RESID 78 (P): CA 61.523 61.523 62.505 -0.982 RESID 78 (P): CB 28.845 28.845 30.295 -1.450 RESID 79 (T): N 111.947 111.947 111.998 -0.051 RESID 79 (T): HA 4.396 4.396 4.659 -0.263 RESID 79 (T): C 173.000 173.000 174.620 -1.620 RESID 79 (T): CA 58.059 58.059 59.624 -1.565 RESID 79 (T): CB 72.247 72.247 72.517 -0.270 RESID 79 (T): H 7.664 7.664 7.206 0.458 RESID 80 (L): N 123.227 123.227 123.809 -0.582 RESID 80 (L): HA 3.747 3.747 4.026 -0.279 RESID 80 (L): C 179.028 179.028 178.098 0.930 RESID 80 (L): CA 58.209 58.209 57.931 0.279 RESID 80 (L): CB 41.579 41.579 41.589 -0.010 RESID 80 (L): H 9.609 9.609 8.894 0.715 RESID 81 (A): N 119.663 119.663 122.141 -2.478 RESID 81 (A): HA 4.141 4.141 4.337 -0.196 RESID 81 (A): C 181.038 181.038 179.402 1.636 RESID 81 (A): CA 54.876 54.876 54.995 -0.119 RESID 81 (A): CB 18.428 18.428 18.193 0.235 RESID 81 (A): H 8.831 8.831 8.440 0.391 RESID 82 (A): N 122.181 122.181 120.977 1.204 RESID 82 (A): HA 4.225 4.225 4.270 -0.045 RESID 82 (A): C 181.868 181.868 179.731 2.137 RESID 82 (A): CA 54.808 54.808 54.659 0.149 RESID 82 (A): CB 19.088 19.088 18.484 0.604 RESID 82 (A): H 8.272 8.272 7.693 0.579 RESID 83 (W): N 123.399 123.399 119.705 3.694 RESID 83 (W): HA 4.543 4.543 4.296 0.247 RESID 83 (W): C 178.633 178.633 178.656 -0.023 RESID 83 (W): CA 59.562 59.562 58.562 1.000 RESID 83 (W): CB 28.301 28.301 28.413 -0.112 RESID 83 (W): H 9.378 9.378 8.251 1.127 RESID 84 (N): N 118.250 118.250 117.632 0.618 RESID 84 (N): HA 4.616 4.616 4.431 0.185 RESID 84 (N): C 177.231 177.231 177.620 -0.389 RESID 84 (N): CA 57.096 57.096 56.623 0.473 RESID 84 (N): CB 39.229 39.229 37.942 1.287 RESID 84 (N): H 9.136 9.136 8.751 0.385 RESID 85 (Q): N 116.261 116.261 118.745 -2.484 RESID 85 (Q): HA 4.011 4.011 4.084 -0.073 RESID 85 (Q): C 179.455 179.455 178.885 0.570 RESID 85 (Q): CA 58.748 58.748 58.474 0.274 RESID 85 (Q): CB 27.840 27.840 28.511 -0.671 RESID 85 (Q): H 7.511 7.511 7.621 -0.110 RESID 86 (L): N 121.554 121.554 119.835 1.719 RESID 86 (L): HA 4.041 4.041 3.963 0.078 RESID 86 (L): C 179.171 179.171 179.224 -0.053 RESID 86 (L): CA 57.804 57.804 57.630 0.174 RESID 86 (L): CB 41.915 41.915 41.324 0.591 RESID 86 (L): H 8.172 8.172 8.498 -0.326 RESID 87 (M): N 117.874 117.874 118.747 -0.873 RESID 87 (M): HA 3.752 3.752 4.258 -0.506 RESID 87 (M): C 178.221 178.221 179.170 -0.949 RESID 87 (M): CA 59.481 59.481 59.289 0.192 RESID 87 (M): CB 34.875 34.875 32.687 2.188 RESID 87 (M): H 8.197 8.197 8.047 0.150 RESID 88 (L): N 117.598 117.598 122.052 -4.454 RESID 88 (L): HA 4.054 4.054 4.168 -0.114 RESID 88 (L): C 179.237 179.237 178.999 0.238 RESID 88 (L): CA 57.076 57.076 57.982 -0.906 RESID 88 (L): CB 42.395 42.395 41.516 0.879 RESID 88 (L): H 7.902 7.902 8.387 -0.485 RESID 89 (S): N 113.195 113.195 115.440 -2.245 RESID 89 (S): HA 4.038 4.038 4.337 -0.299 RESID 89 (S): C 175.090 175.090 175.104 -0.014 RESID 89 (S): CA 59.901 59.901 60.337 -0.436 RESID 89 (S): CB 63.834 63.834 63.024 0.810 RESID 89 (S): H 7.958 7.958 8.138 -0.180 RESID 90 (R): N 122.031 122.031 117.321 4.710 RESID 90 (R): HA 4.701 4.701 4.585 0.116 RESID 90 (R): C 175.695 175.695 175.077 0.618 RESID 90 (R): CA 53.905 53.905 54.153 -0.248 RESID 90 (R): CB 29.631 29.631 30.380 -0.749 RESID 90 (R): H 7.923 7.923 7.744 0.179 RESID 91 (S): N 117.191 117.191 118.996 -1.805 RESID 91 (S): C 172.914 172.914 173.137 -0.223 RESID 91 (S): CA 57.104 57.104 56.355 0.749 RESID 91 (S): CB 63.437 63.437 63.615 -0.178 RESID 91 (S): H 7.752 7.752 7.710 0.042 RESID 92 (P): HA 4.420 4.420 4.376 0.044 RESID 92 (P): CA 63.414 63.414 62.055 1.359 RESID 92 (P): CB 31.895 31.895 31.942 -0.047 N HA C CA CB H RESID 16 (R): 7.644 -0.107 0.495 1.338 -0.458 0.745 RESID 17 (H): -2.460 0.213 -1.060 -0.948 0.727 -0.870 RESID 18 (A): 0.145 0.031 1.239 -0.211 1.130 -0.223 RESID 19 (A): 1.673 0.139 1.110 0.510 -0.278 -0.109 RESID 20 (D): -0.309 0.257 -0.057 0.563 -0.666 -0.238 RESID 21 (Y): 0.271 -0.256 -0.948 0.703 0.113 1.077 RESID 22 (Q): -0.757 -0.150 0.044 -0.107 -0.387 0.334 RESID 23 (Q): -0.271 0.117 -1.167 0.068 0.891 -0.108 RESID 24 (L): 1.136 0.181 -1.122 0.643 0.346 0.572 RESID 25 (R): -2.089 -0.184 -0.657 0.584 0.132 -0.203 RESID 26 (E): -2.950 -0.096 1.221 -0.252 -0.117 -0.291 RESID 27 (R): -0.854 0.041 0.512 -0.232 -0.161 0.729 RESID 28 (L): 1.572 0.138 -0.124 0.468 0.808 0.382 RESID 29 (I): -1.990 -0.195 -0.235 0.421 0.237 -0.578 RESID 30 (Q): -1.341 0.105 0.538 0.325 0.589 -0.543 RESID 31 (E): 1.157 -0.137 0.207 1.140 0.556 0.665 RESID 32 (L): -1.383 0.007 -0.592 -0.474 -0.592 0.107 RESID 33 (N): 0.623 0.070 -0.118 -0.020 -0.735 0.266 RESID 34 (L): -0.047 -0.073 0.924 -0.379 -1.274 -0.801 RESID 35 (T): 4.560 -0.103 1.158 1.319 -1.308 0.081 RESID 36 (P): ----- -0.251 ----- 0.368 -0.230 ----- RESID 37 (Q): -2.366 -0.148 -0.737 0.579 -1.001 0.400 RESID 38 (Q): -1.846 -0.063 -1.667 -0.770 1.509 -0.314 RESID 39 (L): -1.054 -0.276 -0.506 0.566 -0.084 -0.891 RESID 40 (H): 3.437 0.084 0.683 0.264 0.137 0.048 RESID 41 (E): ----- -0.060 ----- ----- ----- ----- RESID 42 (E): -5.505 0.349 0.447 -1.214 0.129 0.661 RESID 43 (S): 1.003 0.030 -0.162 1.423 -0.322 0.429 RESID 44 (N): -0.317 -0.499 0.200 1.113 -0.292 0.217 RESID 45 (L): 2.329 -0.125 -0.264 -0.342 0.599 1.321 RESID 46 (I): 1.428 0.039 1.884 -0.617 -1.039 -0.387 RESID 47 (Q): 2.792 -0.272 1.420 0.472 -0.892 0.279 RESID 48 (A): -3.380 -0.181 -1.035 0.109 -1.975 0.298 RESID 49 (G): -3.929 ----- 2.263 -0.768 ----- -0.903 RESID 50 (L): 0.998 -0.584 -1.331 1.600 -3.316 1.187 RESID 54 (R): -0.559 0.158 1.561 0.298 -0.028 -0.386 RESID 55 (L): 0.143 -0.114 -0.067 0.471 0.364 0.798 RESID 56 (M): 0.557 0.154 0.051 -0.884 -0.844 -0.383 RESID 57 (R): -0.800 -0.022 1.825 0.783 0.061 -0.644 RESID 58 (W): 1.600 0.076 -0.612 1.308 -1.274 -0.156 RESID 59 (L): 0.401 0.139 0.961 0.753 -0.451 0.470 RESID 60 (H): -1.316 0.182 0.400 -0.813 -0.036 -0.381 RESID 61 (W): 1.302 -0.207 1.084 1.057 -0.193 0.332 RESID 62 (F): 2.463 0.555 0.531 1.530 0.434 0.986 RESID 63 (R): -1.645 -0.065 2.085 0.758 -0.373 -0.194 RESID 64 (K): 4.524 -0.116 0.765 0.879 -0.712 0.776 RESID 65 (N): -0.657 -0.240 -1.415 1.929 0.176 -0.350 RESID 66 (G): -0.199 ----- -0.343 0.602 ----- 0.001 RESID 67 (Y): -2.583 0.203 0.109 -0.230 1.145 0.076 RESID 68 (R): -1.122 -0.005 -0.110 -0.609 -0.059 -0.065 RESID 69 (L): 2.216 -0.246 -0.126 -0.194 -0.520 -0.601 RESID 70 (T): -4.862 0.051 -0.368 -1.660 1.122 -1.172 RESID 71 (L): -0.823 -0.305 1.083 0.930 0.012 0.265 RESID 72 (R): -2.680 -0.469 0.509 -0.471 -0.085 -0.280 RESID 73 (E): -2.275 -0.218 0.206 -0.445 1.050 -1.110 RESID 74 (L): -2.445 -0.327 -0.504 -0.058 -0.055 0.129 RESID 75 (Y): -2.591 -0.286 -1.049 0.165 1.768 -0.178 RESID 76 (A): -1.356 -0.196 0.603 0.860 -0.972 0.321 RESID 77 (A): -2.828 ----- -0.719 -0.158 -0.614 -1.058 RESID 78 (P): ----- 0.148 ----- -0.982 -1.450 ----- RESID 79 (T): -0.051 -0.263 -1.620 -1.565 -0.270 0.458 RESID 80 (L): -0.582 -0.279 0.930 0.279 -0.010 0.715 RESID 81 (A): -2.478 -0.196 1.636 -0.119 0.235 0.391 RESID 82 (A): 1.204 -0.045 2.137 0.149 0.604 0.579 RESID 83 (W): 3.694 0.247 -0.023 1.000 -0.112 1.127 RESID 84 (N): 0.618 0.185 -0.389 0.473 1.287 0.385 RESID 85 (Q): -2.484 -0.073 0.570 0.274 -0.671 -0.110 RESID 86 (L): 1.719 0.078 -0.053 0.174 0.591 -0.326 RESID 87 (M): -0.873 -0.506 -0.949 0.192 2.188 0.150 RESID 88 (L): -4.454 -0.114 0.238 -0.906 0.879 -0.485 RESID 89 (S): -2.245 -0.299 -0.014 -0.436 0.810 -0.180 RESID 90 (R): 4.710 0.116 0.618 -0.248 -0.749 0.179 RESID 91 (S): -1.805 ----- -0.223 0.749 -0.178 0.042 RESID 92 (P): ----- 0.044 ----- 1.359 -0.047 ----- DATA CS_STAT_INFO N RMS: 2.389 ppm Count: 71 Average Difference: 0.308 +/- 2.386 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 75 Average Difference: 0.044 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.945 ppm Count: 71 Average Difference: -0.177 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 0.799 ppm Count: 74 Average Difference: -0.193 +/- 0.780 ppm DATA CS_STAT_INFO CB RMS: 0.866 ppm Count: 72 Average Difference: 0.064 +/- 0.869 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 71 Average Difference: -0.047 +/- 0.568 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.857 119.857 118.677 1.180 RESID 15 (N): HA 4.719 4.719 4.639 0.080 RESID 15 (N): C 175.735 175.735 175.756 -0.021 RESID 15 (N): CA 53.556 53.556 53.758 -0.202 RESID 15 (N): CB 38.731 38.731 38.893 -0.162 RESID 15 (N): H 8.425 8.425 8.396 0.029 RESID 16 (R): N 122.030 122.030 119.542 2.488 RESID 16 (R): HA 4.211 4.211 3.885 0.326 RESID 16 (R): C 176.669 176.669 177.572 -0.903 RESID 16 (R): CA 57.735 57.735 57.744 -0.009 RESID 16 (R): CB 30.224 30.224 28.920 1.304 RESID 16 (R): H 8.347 8.347 8.671 -0.324 RESID 17 (H): N 118.590 118.590 119.805 -1.215 RESID 17 (H): HA 4.563 4.563 4.386 0.177 RESID 17 (H): C 176.284 176.284 177.212 -0.928 RESID 17 (H): CA 58.394 58.394 59.404 -1.010 RESID 17 (H): CB 30.362 30.362 29.433 0.929 RESID 17 (H): H 8.395 8.395 8.808 -0.413 RESID 18 (A): N 122.047 122.047 122.786 -0.739 RESID 18 (A): HA 4.182 4.182 4.286 -0.104 RESID 18 (A): C 180.003 180.003 179.164 0.839 RESID 18 (A): CA 54.294 54.294 54.492 -0.198 RESID 18 (A): CB 18.849 18.849 18.025 0.824 RESID 18 (A): H 8.436 8.436 7.926 0.510 RESID 19 (A): N 122.607 122.607 121.523 1.084 RESID 19 (A): HA 4.275 4.275 4.113 0.162 RESID 19 (A): C 180.295 180.295 179.353 0.942 RESID 19 (A): CA 55.040 55.040 54.654 0.386 RESID 19 (A): CB 18.267 18.267 18.448 -0.181 RESID 19 (A): H 8.402 8.402 8.416 -0.014 RESID 20 (D): N 118.796 118.796 119.410 -0.614 RESID 20 (D): HA 4.837 4.837 4.725 0.112 RESID 20 (D): C 177.313 177.313 177.684 -0.371 RESID 20 (D): CA 56.725 56.725 57.218 -0.493 RESID 20 (D): CB 40.189 40.189 40.793 -0.604 RESID 20 (D): H 8.317 8.317 8.603 -0.286 RESID 21 (Y): N 120.958 120.958 121.813 -0.855 RESID 21 (Y): HA 4.058 4.058 4.212 -0.154 RESID 21 (Y): C 176.282 176.282 177.494 -1.212 RESID 21 (Y): CA 61.892 61.892 61.838 0.054 RESID 21 (Y): CB 38.655 38.655 38.402 0.253 RESID 21 (Y): H 8.679 8.679 7.858 0.821 RESID 22 (Q): N 117.715 117.715 117.814 -0.099 RESID 22 (Q): HA 3.826 3.826 4.071 -0.245 RESID 22 (Q): C 178.197 178.197 178.213 -0.016 RESID 22 (Q): CA 59.110 59.110 59.347 -0.237 RESID 22 (Q): CB 27.430 27.430 28.066 -0.636 RESID 22 (Q): H 8.236 8.236 7.954 0.282 RESID 23 (Q): N 118.526 118.526 119.067 -0.541 RESID 23 (Q): HA 4.100 4.100 4.071 0.029 RESID 23 (Q): C 177.521 177.521 178.804 -1.283 RESID 23 (Q): CA 58.915 58.915 58.783 0.132 RESID 23 (Q): CB 29.032 29.032 28.434 0.598 RESID 23 (Q): H 8.003 8.003 8.049 -0.046 RESID 24 (L): N 121.914 121.914 121.584 0.330 RESID 24 (L): HA 3.444 3.444 3.280 0.164 RESID 24 (L): C 176.882 176.882 178.224 -1.342 RESID 24 (L): CA 58.115 58.115 58.038 0.077 RESID 24 (L): CB 41.704 41.704 41.721 -0.017 RESID 24 (L): H 8.031 8.031 8.785 -0.754 RESID 25 (R): N 116.645 116.645 118.398 -1.753 RESID 25 (R): HA 3.395 3.395 3.664 -0.269 RESID 25 (R): C 177.469 177.469 178.442 -0.973 RESID 25 (R): CA 60.246 60.246 59.460 0.786 RESID 25 (R): CB 29.925 29.925 29.872 0.053 RESID 25 (R): H 7.981 7.981 8.271 -0.290 RESID 26 (E): N 115.943 115.943 118.009 -2.066 RESID 26 (E): HA 3.832 3.832 4.050 -0.218 RESID 26 (E): C 179.682 179.682 179.093 0.589 RESID 26 (E): CA 59.517 59.517 58.696 0.821 RESID 26 (E): CB 29.439 29.439 29.147 0.292 RESID 26 (E): H 8.160 8.160 7.924 0.236 RESID 27 (R): N 118.766 118.766 120.500 -1.734 RESID 27 (R): HA 4.144 4.144 4.169 -0.025 RESID 27 (R): C 179.241 179.241 178.544 0.697 RESID 27 (R): CA 58.855 58.855 58.834 0.021 RESID 27 (R): CB 29.996 29.996 30.204 -0.208 RESID 27 (R): H 8.283 8.283 8.033 0.250 RESID 28 (L): N 122.077 122.077 120.884 1.193 RESID 28 (L): HA 4.106 4.106 3.971 0.135 RESID 28 (L): C 178.766 178.766 179.045 -0.279 RESID 28 (L): CA 58.558 58.558 58.107 0.451 RESID 28 (L): CB 42.514 42.514 41.403 1.111 RESID 28 (L): H 8.389 8.389 8.029 0.360 RESID 29 (I): N 117.586 117.586 117.769 -0.183 RESID 29 (I): HA 3.339 3.339 3.559 -0.220 RESID 29 (I): C 177.927 177.927 177.809 0.118 RESID 29 (I): CA 66.203 66.203 65.822 0.381 RESID 29 (I): CB 37.823 37.823 37.419 0.404 RESID 29 (I): H 7.914 7.914 7.836 0.078 RESID 30 (Q): N 116.395 116.395 117.282 -0.887 RESID 30 (Q): HA 4.157 4.157 4.178 -0.021 RESID 30 (Q): C 179.400 179.400 178.170 1.230 RESID 30 (Q): CA 58.410 58.410 57.702 0.708 RESID 30 (Q): CB 28.804 28.804 28.481 0.323 RESID 30 (Q): H 7.287 7.287 7.616 -0.329 RESID 31 (E): N 120.336 120.336 120.657 -0.321 RESID 31 (E): HA 4.023 4.023 4.176 -0.153 RESID 31 (E): C 178.395 178.395 178.454 -0.059 RESID 31 (E): CA 59.377 59.377 58.797 0.580 RESID 31 (E): CB 30.436 30.436 29.970 0.467 RESID 31 (E): H 8.814 8.814 8.501 0.313 RESID 32 (L): N 115.139 115.139 115.957 -0.818 RESID 32 (L): HA 4.377 4.377 4.361 0.016 RESID 32 (L): C 176.033 176.033 176.475 -0.442 RESID 32 (L): CA 54.101 54.101 55.408 -1.307 RESID 32 (L): CB 41.354 41.354 42.539 -1.185 RESID 32 (L): H 8.109 8.109 8.234 -0.125 RESID 33 (N): N 116.751 116.751 117.293 -0.542 RESID 33 (N): HA 4.453 4.453 4.470 -0.017 RESID 33 (N): C 174.288 174.288 173.631 0.657 RESID 33 (N): CA 54.024 54.024 54.078 -0.054 RESID 33 (N): CB 36.929 36.929 36.914 0.015 RESID 33 (N): H 7.796 7.796 7.592 0.204 RESID 34 (L): N 117.139 117.139 120.243 -3.104 RESID 34 (L): HA 4.787 4.787 4.723 0.064 RESID 34 (L): C 176.521 176.521 175.539 0.982 RESID 34 (L): CA 53.079 53.079 53.366 -0.287 RESID 34 (L): CB 44.673 44.673 46.847 -2.174 RESID 34 (L): H 7.728 7.728 8.552 -0.824 RESID 35 (T): N 110.751 110.751 110.863 -0.112 RESID 35 (T): HA 4.803 4.803 4.908 -0.105 RESID 35 (T): C 174.438 174.438 173.846 0.592 RESID 35 (T): CA 59.445 59.445 58.760 0.685 RESID 35 (T): CB 68.651 68.651 69.920 -1.269 RESID 35 (T): H 8.001 8.001 8.840 -0.839 RESID 36 (P): HA 4.077 4.077 4.184 -0.107 RESID 36 (P): CA 65.645 65.645 65.445 0.200 RESID 36 (P): CB 31.632 31.632 31.933 -0.301 RESID 37 (Q): N 112.874 112.874 112.426 0.448 RESID 37 (Q): HA 4.105 4.105 4.241 -0.136 RESID 37 (Q): C 176.960 176.960 177.082 -0.122 RESID 37 (Q): CA 57.891 57.891 56.868 1.022 RESID 37 (Q): CB 27.902 27.902 27.679 0.223 RESID 37 (Q): H 8.005 8.005 8.401 -0.396 RESID 38 (Q): N 116.477 116.477 118.983 -2.506 RESID 38 (Q): HA 4.187 4.187 4.293 -0.106 RESID 38 (Q): C 175.508 175.508 176.750 -1.242 RESID 38 (Q): CA 56.398 56.398 56.663 -0.265 RESID 38 (Q): CB 31.126 31.126 30.184 0.942 RESID 38 (Q): H 7.663 7.663 7.572 0.091 RESID 39 (L): N 120.726 120.726 122.073 -1.347 RESID 39 (L): HA 4.371 4.371 4.376 -0.005 RESID 39 (L): C 174.277 174.277 175.316 -1.039 RESID 39 (L): CA 53.959 53.959 53.681 0.278 RESID 39 (L): CB 41.610 41.610 41.303 0.307 RESID 39 (L): H 7.286 7.286 7.673 -0.387 RESID 40 (H): N 124.680 124.680 124.091 0.589 RESID 40 (H): HA 4.808 4.808 4.545 0.263 RESID 40 (H): C 176.727 176.727 176.356 0.371 RESID 40 (H): CA 54.762 54.762 56.321 -1.559 RESID 40 (H): CB 31.521 31.521 31.823 -0.301 RESID 40 (H): H 8.158 8.158 7.762 0.396 RESID 41 (E): HA 4.029 4.029 3.733 0.296 RESID 42 (E): N 113.813 113.813 115.894 -2.081 RESID 42 (E): HA 4.547 4.547 4.294 0.253 RESID 42 (E): C 176.680 176.680 176.031 0.649 RESID 42 (E): CA 55.313 55.313 55.193 0.120 RESID 42 (E): CB 29.165 29.165 28.271 0.894 RESID 42 (E): H 8.808 8.808 7.750 1.058 RESID 43 (S): N 118.066 118.066 117.211 0.855 RESID 43 (S): HA 4.088 4.088 4.374 -0.286 RESID 43 (S): C 173.663 173.663 173.775 -0.112 RESID 43 (S): CA 60.156 60.156 58.738 1.418 RESID 43 (S): CB 62.827 62.827 63.807 -0.980 RESID 43 (S): H 7.485 7.485 7.749 -0.264 RESID 44 (N): N 123.218 123.218 124.091 -0.873 RESID 44 (N): HA 4.392 4.392 4.688 -0.296 RESID 44 (N): C 176.926 176.926 176.073 0.853 RESID 44 (N): CA 53.987 53.987 53.877 0.110 RESID 44 (N): CB 38.433 38.433 38.858 -0.424 RESID 44 (N): H 8.811 8.811 8.876 -0.065 RESID 45 (L): N 128.735 128.735 125.712 3.023 RESID 45 (L): HA 3.722 3.722 3.963 -0.241 RESID 45 (L): C 178.143 178.143 178.570 -0.427 RESID 45 (L): CA 57.149 57.149 57.180 -0.031 RESID 45 (L): CB 42.250 42.250 41.846 0.404 RESID 45 (L): H 9.385 9.385 8.526 0.859 RESID 46 (I): N 119.379 119.379 120.177 -0.798 RESID 46 (I): HA 4.187 4.187 4.066 0.121 RESID 46 (I): C 180.926 180.926 179.132 1.794 RESID 46 (I): CA 63.814 63.814 64.521 -0.707 RESID 46 (I): CB 36.709 36.709 37.736 -1.027 RESID 46 (I): H 7.659 7.659 7.704 -0.045 RESID 47 (Q): N 121.737 121.737 118.343 3.394 RESID 47 (Q): HA 3.989 3.989 4.185 -0.196 RESID 47 (Q): C 177.739 177.739 176.372 1.367 RESID 47 (Q): CA 58.033 58.033 57.796 0.237 RESID 47 (Q): CB 27.985 27.985 27.995 -0.010 RESID 47 (Q): H 8.161 8.161 8.375 -0.214 RESID 48 (A): N 117.777 117.777 119.716 -1.939 RESID 48 (A): HA 4.260 4.260 4.514 -0.254 RESID 48 (A): C 176.582 176.582 177.205 -0.623 RESID 48 (A): CA 52.710 52.710 51.772 0.938 RESID 48 (A): CB 18.601 18.601 19.646 -1.045 RESID 48 (A): H 7.448 7.448 7.507 -0.059 RESID 49 (G): N 102.932 102.932 106.049 -3.117 RESID 49 (G): C 174.451 174.451 173.575 0.876 RESID 49 (G): CA 44.967 44.967 44.808 0.159 RESID 49 (G): H 7.445 7.445 7.741 -0.296 RESID 50 (L): N 123.058 123.058 124.355 -1.297 RESID 50 (L): HA 4.257 4.257 4.637 -0.380 RESID 50 (L): C 173.460 173.460 175.966 -2.506 RESID 50 (L): CA 55.909 55.909 54.099 1.810 RESID 50 (L): CB 41.454 41.454 42.790 -1.336 RESID 50 (L): H 8.545 8.545 8.000 0.545 RESID 54 (R): N 121.407 121.407 122.459 -1.052 RESID 54 (R): HA 4.088 4.088 3.844 0.244 RESID 54 (R): C 179.647 179.647 177.951 1.696 RESID 54 (R): CA 59.615 59.615 59.317 0.298 RESID 54 (R): CB 30.633 30.633 30.911 -0.278 RESID 54 (R): H 8.412 8.412 8.847 -0.435 RESID 55 (L): N 121.118 121.118 121.281 -0.163 RESID 55 (L): HA 4.332 4.332 4.463 -0.131 RESID 55 (L): C 178.416 178.416 178.694 -0.278 RESID 55 (L): CA 59.035 59.035 58.657 0.378 RESID 55 (L): CB 41.718 41.718 41.380 0.338 RESID 55 (L): H 9.050 9.050 8.852 0.198 RESID 56 (M): N 117.969 117.969 117.205 0.764 RESID 56 (M): HA 4.284 4.284 4.081 0.203 RESID 56 (M): C 178.301 178.301 178.483 -0.182 RESID 56 (M): CA 57.927 57.927 58.049 -0.122 RESID 56 (M): CB 31.317 31.317 31.513 -0.196 RESID 56 (M): H 7.875 7.875 8.263 -0.388 RESID 57 (R): N 119.532 119.532 120.061 -0.529 RESID 57 (R): HA 4.096 4.096 4.221 -0.125 RESID 57 (R): C 180.458 180.458 178.950 1.508 RESID 57 (R): CA 59.770 59.770 59.809 -0.039 RESID 57 (R): CB 29.520 29.520 29.806 -0.286 RESID 57 (R): H 7.609 7.609 8.108 -0.499 RESID 58 (W): N 121.820 121.820 120.983 0.837 RESID 58 (W): HA 4.465 4.465 4.314 0.151 RESID 58 (W): C 177.973 177.973 178.531 -0.558 RESID 58 (W): CA 61.063 61.063 59.747 1.316 RESID 58 (W): CB 28.348 28.348 29.386 -1.038 RESID 58 (W): H 8.207 8.207 8.144 0.063 RESID 59 (L): N 121.654 121.654 120.580 1.074 RESID 59 (L): HA 4.274 4.274 4.117 0.157 RESID 59 (L): C 178.823 178.823 178.831 -0.008 RESID 59 (L): CA 59.044 59.044 57.926 1.118 RESID 59 (L): CB 40.851 40.851 41.005 -0.154 RESID 59 (L): H 8.599 8.599 8.232 0.367 RESID 60 (H): N 116.952 116.952 118.575 -1.623 RESID 60 (H): HA 4.389 4.389 4.165 0.224 RESID 60 (H): C 177.635 177.635 177.436 0.199 RESID 60 (H): CA 59.755 59.755 59.915 -0.160 RESID 60 (H): CB 30.083 30.083 29.789 0.294 RESID 60 (H): H 7.909 7.909 8.534 -0.625 RESID 61 (W): N 123.194 123.194 122.073 1.121 RESID 61 (W): HA 4.032 4.032 4.229 -0.197 RESID 61 (W): C 179.298 179.298 178.610 0.688 RESID 61 (W): CA 62.541 62.541 61.255 1.286 RESID 61 (W): CB 28.839 28.839 28.996 -0.157 RESID 61 (W): H 8.142 8.142 8.207 -0.065 RESID 62 (F): N 120.038 120.038 118.475 1.563 RESID 62 (F): HA 4.205 4.205 3.802 0.403 RESID 62 (F): C 179.080 179.080 178.178 0.902 RESID 62 (F): CA 63.629 63.629 61.769 1.861 RESID 62 (F): CB 38.664 38.664 37.822 0.842 RESID 62 (F): H 9.447 9.447 8.531 0.916 RESID 63 (R): N 118.560 118.560 120.666 -2.106 RESID 63 (R): HA 4.258 4.258 4.138 0.120 RESID 63 (R): C 181.328 181.328 179.169 2.159 RESID 63 (R): CA 59.257 59.257 58.439 0.818 RESID 63 (R): CB 29.697 29.697 29.988 -0.291 RESID 63 (R): H 8.665 8.665 8.875 -0.210 RESID 64 (K): N 122.759 122.759 118.722 4.037 RESID 64 (K): HA 4.019 4.019 4.184 -0.165 RESID 64 (K): C 177.595 177.595 177.129 0.466 RESID 64 (K): CA 58.651 58.651 58.279 0.372 RESID 64 (K): CB 31.510 31.510 32.391 -0.881 RESID 64 (K): H 8.690 8.690 7.990 0.700 RESID 65 (N): N 115.681 115.681 115.137 0.544 RESID 65 (N): HA 4.532 4.532 4.720 -0.188 RESID 65 (N): C 173.405 173.405 174.825 -1.420 RESID 65 (N): CA 53.685 53.685 51.971 1.714 RESID 65 (N): CB 39.038 39.038 38.562 0.476 RESID 65 (N): H 7.246 7.246 7.671 -0.425 RESID 66 (G): N 105.186 105.186 106.582 -1.396 RESID 66 (G): C 173.869 173.869 174.118 -0.249 RESID 66 (G): CA 45.539 45.539 45.225 0.314 RESID 66 (G): H 7.603 7.603 7.684 -0.081 RESID 67 (Y): N 119.699 119.699 120.157 -0.458 RESID 67 (Y): HA 4.542 4.542 4.101 0.441 RESID 67 (Y): C 175.838 175.838 175.950 -0.112 RESID 67 (Y): CA 57.858 57.858 60.212 -2.354 RESID 67 (Y): CB 38.564 38.564 38.651 -0.087 RESID 67 (Y): H 8.248 8.248 7.815 0.433 RESID 68 (R): N 125.588 125.588 124.092 1.496 RESID 68 (R): HA 4.389 4.389 4.427 -0.038 RESID 68 (R): C 174.479 174.479 174.946 -0.467 RESID 68 (R): CA 55.649 55.649 55.428 0.221 RESID 68 (R): CB 28.357 28.357 28.789 -0.432 RESID 68 (R): H 8.550 8.550 8.757 -0.207 RESID 69 (L): N 122.034 122.034 121.482 0.552 RESID 69 (L): HA 4.711 4.711 4.461 0.250 RESID 69 (L): C 175.630 175.630 176.241 -0.611 RESID 69 (L): CA 53.367 53.367 53.676 -0.309 RESID 69 (L): CB 44.286 44.286 44.482 -0.196 RESID 69 (L): H 7.421 7.421 7.556 -0.135 RESID 70 (T): N 109.789 109.789 114.178 -4.389 RESID 70 (T): HA 4.721 4.721 4.640 0.081 RESID 70 (T): C 174.636 174.636 174.619 0.017 RESID 70 (T): CA 59.377 59.377 60.983 -1.606 RESID 70 (T): CB 72.180 72.180 70.338 1.843 RESID 70 (T): H 8.163 8.163 8.073 0.090 RESID 71 (L): N 122.563 122.563 124.547 -1.984 RESID 71 (L): HA 3.885 3.885 4.108 -0.223 RESID 71 (L): C 178.632 178.632 177.524 1.108 RESID 71 (L): CA 58.196 58.196 57.358 0.839 RESID 71 (L): CB 41.940 41.940 42.358 -0.418 RESID 71 (L): H 8.825 8.825 8.491 0.334 RESID 72 (R): N 115.949 115.949 118.772 -2.823 RESID 72 (R): HA 3.876 3.876 4.182 -0.306 RESID 72 (R): C 178.893 178.893 178.423 0.470 RESID 72 (R): CA 59.147 59.147 59.161 -0.014 RESID 72 (R): CB 29.631 29.631 29.352 0.279 RESID 72 (R): H 8.244 8.244 8.623 -0.379 RESID 73 (E): N 117.665 117.665 118.785 -1.120 RESID 73 (E): HA 3.951 3.951 4.061 -0.110 RESID 73 (E): C 178.762 178.762 179.048 -0.286 RESID 73 (E): CA 59.092 59.092 59.007 0.085 RESID 73 (E): CB 29.739 29.739 28.776 0.963 RESID 73 (E): H 7.461 7.461 7.647 -0.186 RESID 74 (L): N 117.724 117.724 118.962 -1.238 RESID 74 (L): HA 3.898 3.898 4.232 -0.334 RESID 74 (L): C 179.355 179.355 179.788 -0.433 RESID 74 (L): CA 57.469 57.469 57.311 0.158 RESID 74 (L): CB 41.619 41.619 41.335 0.284 RESID 74 (L): H 7.413 7.413 7.514 -0.101 RESID 75 (Y): N 114.976 114.976 117.649 -2.673 RESID 75 (Y): HA 4.054 4.054 4.426 -0.372 RESID 75 (Y): C 176.656 176.656 176.726 -0.070 RESID 75 (Y): CA 60.638 60.638 60.138 0.500 RESID 75 (Y): CB 39.688 39.688 37.692 1.996 RESID 75 (Y): H 8.086 8.086 7.681 0.405 RESID 76 (A): N 119.116 119.116 121.010 -1.894 RESID 76 (A): HA 4.052 4.052 4.368 -0.316 RESID 76 (A): C 178.156 178.156 177.071 1.085 RESID 76 (A): CA 54.468 54.468 53.115 1.353 RESID 76 (A): CB 18.535 18.535 19.848 -1.313 RESID 76 (A): H 7.776 7.776 7.568 0.208 RESID 77 (A): N 116.862 116.862 120.871 -4.009 RESID 77 (A): C 173.737 173.737 174.464 -0.727 RESID 77 (A): CA 49.713 49.713 49.880 -0.167 RESID 77 (A): CB 19.226 19.226 19.921 -0.695 RESID 77 (A): H 6.706 6.706 7.846 -1.140 RESID 78 (P): HA 5.018 5.018 4.873 0.145 RESID 78 (P): CA 61.523 61.523 62.217 -0.694 RESID 78 (P): CB 28.845 28.845 30.481 -1.636 RESID 79 (T): N 111.947 111.947 113.351 -1.404 RESID 79 (T): HA 4.396 4.396 4.342 0.054 RESID 79 (T): C 173.000 173.000 174.034 -1.034 RESID 79 (T): CA 58.059 58.059 59.686 -1.627 RESID 79 (T): CB 72.247 72.247 72.366 -0.119 RESID 79 (T): H 7.664 7.664 7.310 0.354 RESID 80 (L): N 123.227 123.227 123.796 -0.569 RESID 80 (L): HA 3.747 3.747 4.023 -0.276 RESID 80 (L): C 179.028 179.028 177.763 1.265 RESID 80 (L): CA 58.209 58.209 56.579 1.630 RESID 80 (L): CB 41.579 41.579 41.312 0.267 RESID 80 (L): H 9.609 9.609 8.843 0.766 RESID 81 (A): N 119.663 119.663 121.280 -1.617 RESID 81 (A): HA 4.141 4.141 4.310 -0.169 RESID 81 (A): C 181.038 181.038 179.057 1.981 RESID 81 (A): CA 54.876 54.876 55.102 -0.226 RESID 81 (A): CB 18.428 18.428 18.235 0.193 RESID 81 (A): H 8.831 8.831 9.289 -0.458 RESID 82 (A): N 122.181 122.181 122.545 -0.364 RESID 82 (A): HA 4.225 4.225 4.188 0.037 RESID 82 (A): C 181.868 181.868 179.603 2.265 RESID 82 (A): CA 54.808 54.808 54.968 -0.160 RESID 82 (A): CB 19.088 19.088 18.288 0.799 RESID 82 (A): H 8.272 8.272 7.887 0.385 RESID 83 (W): N 123.399 123.399 119.283 4.116 RESID 83 (W): HA 4.543 4.543 4.273 0.270 RESID 83 (W): C 178.633 178.633 178.863 -0.230 RESID 83 (W): CA 59.562 59.562 59.888 -0.326 RESID 83 (W): CB 28.301 28.301 28.414 -0.113 RESID 83 (W): H 9.378 9.378 8.477 0.901 RESID 84 (N): N 118.250 118.250 117.566 0.684 RESID 84 (N): HA 4.616 4.616 4.446 0.170 RESID 84 (N): C 177.231 177.231 177.693 -0.462 RESID 84 (N): CA 57.096 57.096 56.722 0.374 RESID 84 (N): CB 39.229 39.229 38.562 0.667 RESID 84 (N): H 9.136 9.136 8.508 0.628 RESID 85 (Q): N 116.261 116.261 119.924 -3.663 RESID 85 (Q): HA 4.011 4.011 4.031 -0.020 RESID 85 (Q): C 179.455 179.455 178.408 1.047 RESID 85 (Q): CA 58.748 58.748 59.262 -0.514 RESID 85 (Q): CB 27.840 27.840 28.802 -0.962 RESID 85 (Q): H 7.511 7.511 8.174 -0.663 RESID 86 (L): N 121.554 121.554 119.039 2.515 RESID 86 (L): HA 4.041 4.041 4.118 -0.077 RESID 86 (L): C 179.171 179.171 179.482 -0.311 RESID 86 (L): CA 57.804 57.804 57.520 0.284 RESID 86 (L): CB 41.915 41.915 41.777 0.138 RESID 86 (L): H 8.172 8.172 8.337 -0.165 RESID 87 (M): N 117.874 117.874 118.639 -0.765 RESID 87 (M): HA 3.752 3.752 4.227 -0.475 RESID 87 (M): C 178.221 178.221 178.810 -0.589 RESID 87 (M): CA 59.481 59.481 59.282 0.199 RESID 87 (M): CB 34.875 34.875 32.853 2.022 RESID 87 (M): H 8.197 8.197 7.859 0.339 RESID 88 (L): N 117.598 117.598 122.031 -4.433 RESID 88 (L): HA 4.054 4.054 4.216 -0.162 RESID 88 (L): C 179.237 179.237 178.268 0.969 RESID 88 (L): CA 57.076 57.076 58.165 -1.089 RESID 88 (L): CB 42.395 42.395 41.845 0.550 RESID 88 (L): H 7.902 7.902 8.777 -0.875 RESID 89 (S): N 113.195 113.195 113.864 -0.669 RESID 89 (S): HA 4.038 4.038 4.223 -0.185 RESID 89 (S): C 175.090 175.090 176.427 -1.337 RESID 89 (S): CA 59.901 59.901 61.756 -1.855 RESID 89 (S): CB 63.834 63.834 63.174 0.660 RESID 89 (S): H 7.958 7.958 8.001 -0.043 RESID 90 (R): N 122.031 122.031 119.786 2.245 RESID 90 (R): HA 4.701 4.701 4.487 0.214 RESID 90 (R): C 175.695 175.695 175.600 0.095 RESID 90 (R): CA 53.905 53.905 55.083 -1.178 RESID 90 (R): CB 29.631 29.631 30.289 -0.658 RESID 90 (R): H 7.923 7.923 7.268 0.655 RESID 91 (S): N 117.191 117.191 117.156 0.035 RESID 91 (S): C 172.914 172.914 172.391 0.523 RESID 91 (S): CA 57.104 57.104 56.890 0.214 RESID 91 (S): CB 63.437 63.437 62.870 0.567 RESID 91 (S): H 7.752 7.752 7.741 0.011 RESID 92 (P): HA 4.420 4.420 4.235 0.185 RESID 92 (P): CA 63.414 63.414 63.356 0.058 RESID 92 (P): CB 31.895 31.895 31.745 0.150 N HA C CA CB H RESID 16 (R): 2.488 0.326 -0.903 -0.009 1.304 -0.324 RESID 17 (H): -1.215 0.177 -0.928 -1.010 0.929 -0.413 RESID 18 (A): -0.739 -0.104 0.839 -0.198 0.824 0.510 RESID 19 (A): 1.084 0.162 0.942 0.386 -0.181 -0.014 RESID 20 (D): -0.614 0.112 -0.371 -0.493 -0.604 -0.286 RESID 21 (Y): -0.855 -0.154 -1.212 0.054 0.253 0.821 RESID 22 (Q): -0.099 -0.245 -0.016 -0.237 -0.636 0.282 RESID 23 (Q): -0.541 0.029 -1.283 0.132 0.598 -0.046 RESID 24 (L): 0.330 0.164 -1.342 0.077 -0.017 -0.754 RESID 25 (R): -1.753 -0.269 -0.973 0.786 0.053 -0.290 RESID 26 (E): -2.066 -0.218 0.589 0.821 0.292 0.236 RESID 27 (R): -1.734 -0.025 0.697 0.021 -0.208 0.250 RESID 28 (L): 1.193 0.135 -0.279 0.451 1.111 0.360 RESID 29 (I): -0.183 -0.220 0.118 0.381 0.404 0.078 RESID 30 (Q): -0.887 -0.021 1.230 0.708 0.323 -0.329 RESID 31 (E): -0.321 -0.153 -0.059 0.580 0.467 0.313 RESID 32 (L): -0.818 0.016 -0.442 -1.307 -1.185 -0.125 RESID 33 (N): -0.542 -0.017 0.657 -0.054 0.015 0.204 RESID 34 (L): -3.104 0.064 0.982 -0.287 -2.174 -0.824 RESID 35 (T): -0.112 -0.105 0.592 0.685 -1.269 -0.839 RESID 36 (P): ----- -0.107 ----- 0.200 -0.301 ----- RESID 37 (Q): 0.448 -0.136 -0.122 1.022 0.223 -0.396 RESID 38 (Q): -2.506 -0.106 -1.242 -0.265 0.942 0.091 RESID 39 (L): -1.347 -0.005 -1.039 0.278 0.307 -0.387 RESID 40 (H): 0.589 0.263 0.371 -1.559 -0.301 0.396 RESID 41 (E): ----- 0.296 ----- ----- ----- ----- RESID 42 (E): -2.081 0.253 0.649 0.120 0.894 1.058 RESID 43 (S): 0.855 -0.286 -0.112 1.418 -0.980 -0.264 RESID 44 (N): -0.873 -0.296 0.853 0.110 -0.424 -0.065 RESID 45 (L): 3.023 -0.241 -0.427 -0.031 0.404 0.859 RESID 46 (I): -0.798 0.121 1.794 -0.707 -1.027 -0.045 RESID 47 (Q): 3.394 -0.196 1.367 0.237 -0.010 -0.214 RESID 48 (A): -1.939 -0.254 -0.623 0.938 -1.045 -0.059 RESID 49 (G): -3.117 ----- 0.876 0.159 ----- -0.296 RESID 50 (L): -1.297 -0.380 -2.506 1.810 -1.336 0.545 RESID 54 (R): -1.052 0.244 1.696 0.298 -0.278 -0.435 RESID 55 (L): -0.163 -0.131 -0.278 0.378 0.338 0.198 RESID 56 (M): 0.764 0.203 -0.182 -0.122 -0.196 -0.388 RESID 57 (R): -0.529 -0.125 1.508 -0.039 -0.286 -0.499 RESID 58 (W): 0.837 0.151 -0.558 1.316 -1.038 0.063 RESID 59 (L): 1.074 0.157 -0.008 1.118 -0.154 0.367 RESID 60 (H): -1.623 0.224 0.199 -0.160 0.294 -0.625 RESID 61 (W): 1.121 -0.197 0.688 1.286 -0.157 -0.065 RESID 62 (F): 1.563 0.403 0.902 1.861 0.842 0.916 RESID 63 (R): -2.106 0.120 2.159 0.818 -0.291 -0.210 RESID 64 (K): 4.037 -0.165 0.466 0.372 -0.881 0.700 RESID 65 (N): 0.544 -0.188 -1.420 1.714 0.476 -0.425 RESID 66 (G): -1.396 ----- -0.249 0.314 ----- -0.081 RESID 67 (Y): -0.458 0.441 -0.112 -2.354 -0.087 0.433 RESID 68 (R): 1.496 -0.038 -0.467 0.221 -0.432 -0.207 RESID 69 (L): 0.552 0.250 -0.611 -0.309 -0.196 -0.135 RESID 70 (T): -4.389 0.081 0.017 -1.606 1.843 0.090 RESID 71 (L): -1.984 -0.223 1.108 0.839 -0.418 0.334 RESID 72 (R): -2.823 -0.306 0.470 -0.014 0.279 -0.379 RESID 73 (E): -1.120 -0.110 -0.286 0.085 0.963 -0.186 RESID 74 (L): -1.238 -0.334 -0.433 0.158 0.284 -0.101 RESID 75 (Y): -2.673 -0.372 -0.070 0.500 1.996 0.405 RESID 76 (A): -1.894 -0.316 1.085 1.353 -1.313 0.208 RESID 77 (A): -4.009 ----- -0.727 -0.167 -0.695 -1.140 RESID 78 (P): ----- 0.145 ----- -0.694 -1.636 ----- RESID 79 (T): -1.404 0.054 -1.034 -1.627 -0.119 0.354 RESID 80 (L): -0.569 -0.276 1.265 1.630 0.267 0.766 RESID 81 (A): -1.617 -0.169 1.981 -0.226 0.193 -0.458 RESID 82 (A): -0.364 0.037 2.265 -0.160 0.799 0.385 RESID 83 (W): 4.116 0.270 -0.230 -0.326 -0.113 0.901 RESID 84 (N): 0.684 0.170 -0.462 0.374 0.667 0.628 RESID 85 (Q): -3.663 -0.020 1.047 -0.514 -0.962 -0.663 RESID 86 (L): 2.515 -0.077 -0.311 0.284 0.138 -0.165 RESID 87 (M): -0.765 -0.475 -0.589 0.199 2.022 0.339 RESID 88 (L): -4.433 -0.162 0.969 -1.089 0.550 -0.875 RESID 89 (S): -0.669 -0.185 -1.337 -1.855 0.660 -0.043 RESID 90 (R): 2.245 0.214 0.095 -1.178 -0.658 0.655 RESID 91 (S): 0.035 ----- 0.523 0.214 0.567 0.011 RESID 92 (P): ----- 0.185 ----- 0.058 0.150 ----- DATA CS_STAT_INFO N RMS: 1.881 ppm Count: 71 Average Difference: 0.483 +/- 1.830 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 75 Average Difference: 0.006 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.955 ppm Count: 71 Average Difference: -0.109 +/- 0.955 ppm DATA CS_STAT_INFO CA RMS: 0.843 ppm Count: 74 Average Difference: -0.108 +/- 0.842 ppm DATA CS_STAT_INFO CB RMS: 0.801 ppm Count: 72 Average Difference: -0.012 +/- 0.806 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 71 Average Difference: -0.010 +/- 0.472 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.857 119.857 115.475 4.382 RESID 15 (N): HA 4.719 4.719 4.357 0.362 RESID 15 (N): C 175.735 175.735 175.331 0.404 RESID 15 (N): CA 53.556 53.556 54.302 -0.746 RESID 15 (N): CB 38.731 38.731 37.331 1.400 RESID 15 (N): H 8.425 8.425 8.709 -0.284 RESID 16 (R): N 122.030 122.030 118.806 3.224 RESID 16 (R): HA 4.211 4.211 4.285 -0.074 RESID 16 (R): C 176.669 176.669 177.737 -1.068 RESID 16 (R): CA 57.735 57.735 56.727 1.008 RESID 16 (R): CB 30.224 30.224 30.265 -0.041 RESID 16 (R): H 8.347 8.347 7.834 0.513 RESID 17 (H): N 118.590 118.590 119.327 -0.737 RESID 17 (H): HA 4.563 4.563 4.358 0.205 RESID 17 (H): C 176.284 176.284 177.429 -1.145 RESID 17 (H): CA 58.394 58.394 59.791 -1.397 RESID 17 (H): CB 30.362 30.362 29.682 0.680 RESID 17 (H): H 8.395 8.395 8.457 -0.062 RESID 18 (A): N 122.047 122.047 122.398 -0.351 RESID 18 (A): HA 4.182 4.182 4.168 0.014 RESID 18 (A): C 180.003 180.003 179.407 0.596 RESID 18 (A): CA 54.294 54.294 54.602 -0.308 RESID 18 (A): CB 18.849 18.849 17.908 0.941 RESID 18 (A): H 8.436 8.436 8.602 -0.166 RESID 19 (A): N 122.607 122.607 120.921 1.686 RESID 19 (A): HA 4.275 4.275 4.176 0.099 RESID 19 (A): C 180.295 180.295 179.097 1.198 RESID 19 (A): CA 55.040 55.040 54.806 0.234 RESID 19 (A): CB 18.267 18.267 18.592 -0.325 RESID 19 (A): H 8.402 8.402 8.450 -0.048 RESID 20 (D): N 118.796 118.796 118.351 0.445 RESID 20 (D): HA 4.837 4.837 4.619 0.218 RESID 20 (D): C 177.313 177.313 177.553 -0.240 RESID 20 (D): CA 56.725 56.725 56.103 0.622 RESID 20 (D): CB 40.189 40.189 41.226 -1.037 RESID 20 (D): H 8.317 8.317 8.279 0.038 RESID 21 (Y): N 120.958 120.958 119.028 1.930 RESID 21 (Y): HA 4.058 4.058 4.472 -0.414 RESID 21 (Y): C 176.282 176.282 177.024 -0.742 RESID 21 (Y): CA 61.892 61.892 60.572 1.320 RESID 21 (Y): CB 38.655 38.655 38.059 0.596 RESID 21 (Y): H 8.679 8.679 8.046 0.633 RESID 22 (Q): N 117.715 117.715 119.418 -1.703 RESID 22 (Q): HA 3.826 3.826 3.423 0.403 RESID 22 (Q): C 178.197 178.197 178.094 0.103 RESID 22 (Q): CA 59.110 59.110 58.692 0.418 RESID 22 (Q): CB 27.430 27.430 27.605 -0.175 RESID 22 (Q): H 8.236 8.236 7.610 0.626 RESID 23 (Q): N 118.526 118.526 119.095 -0.569 RESID 23 (Q): HA 4.100 4.100 4.314 -0.214 RESID 23 (Q): C 177.521 177.521 178.727 -1.206 RESID 23 (Q): CA 58.915 58.915 58.648 0.267 RESID 23 (Q): CB 29.032 29.032 28.237 0.795 RESID 23 (Q): H 8.003 8.003 8.027 -0.024 RESID 24 (L): N 121.914 121.914 121.183 0.731 RESID 24 (L): HA 3.444 3.444 3.320 0.124 RESID 24 (L): C 176.882 176.882 178.092 -1.210 RESID 24 (L): CA 58.115 58.115 57.866 0.249 RESID 24 (L): CB 41.704 41.704 41.486 0.218 RESID 24 (L): H 8.031 8.031 7.694 0.337 RESID 25 (R): N 116.645 116.645 118.761 -2.116 RESID 25 (R): HA 3.395 3.395 3.737 -0.342 RESID 25 (R): C 177.469 177.469 178.245 -0.776 RESID 25 (R): CA 60.246 60.246 59.804 0.442 RESID 25 (R): CB 29.925 29.925 29.893 0.032 RESID 25 (R): H 7.981 7.981 8.111 -0.130 RESID 26 (E): N 115.943 115.943 118.710 -2.767 RESID 26 (E): HA 3.832 3.832 3.878 -0.046 RESID 26 (E): C 179.682 179.682 179.101 0.581 RESID 26 (E): CA 59.517 59.517 59.481 0.035 RESID 26 (E): CB 29.439 29.439 29.279 0.160 RESID 26 (E): H 8.160 8.160 8.337 -0.177 RESID 27 (R): N 118.766 118.766 120.084 -1.318 RESID 27 (R): HA 4.144 4.144 4.120 0.024 RESID 27 (R): C 179.241 179.241 178.593 0.648 RESID 27 (R): CA 58.855 58.855 59.048 -0.193 RESID 27 (R): CB 29.996 29.996 30.262 -0.266 RESID 27 (R): H 8.283 8.283 7.838 0.445 RESID 28 (L): N 122.077 122.077 120.694 1.383 RESID 28 (L): HA 4.106 4.106 4.053 0.053 RESID 28 (L): C 178.766 178.766 179.200 -0.434 RESID 28 (L): CA 58.558 58.558 58.080 0.478 RESID 28 (L): CB 42.514 42.514 41.790 0.724 RESID 28 (L): H 8.389 8.389 8.145 0.244 RESID 29 (I): N 117.586 117.586 118.837 -1.251 RESID 29 (I): HA 3.339 3.339 3.550 -0.211 RESID 29 (I): C 177.927 177.927 177.948 -0.021 RESID 29 (I): CA 66.203 66.203 65.755 0.448 RESID 29 (I): CB 37.823 37.823 37.565 0.258 RESID 29 (I): H 7.914 7.914 8.247 -0.333 RESID 30 (Q): N 116.395 116.395 117.535 -1.140 RESID 30 (Q): HA 4.157 4.157 4.149 0.008 RESID 30 (Q): C 179.400 179.400 179.294 0.106 RESID 30 (Q): CA 58.410 58.410 58.031 0.379 RESID 30 (Q): CB 28.804 28.804 28.287 0.517 RESID 30 (Q): H 7.287 7.287 7.628 -0.341 RESID 31 (E): N 120.336 120.336 121.210 -0.874 RESID 31 (E): HA 4.023 4.023 4.185 -0.162 RESID 31 (E): C 178.395 178.395 178.513 -0.118 RESID 31 (E): CA 59.377 59.377 58.871 0.506 RESID 31 (E): CB 30.436 30.436 29.853 0.583 RESID 31 (E): H 8.814 8.814 8.414 0.400 RESID 32 (L): N 115.139 115.139 116.743 -1.604 RESID 32 (L): HA 4.377 4.377 4.409 -0.032 RESID 32 (L): C 176.033 176.033 176.363 -0.330 RESID 32 (L): CA 54.101 54.101 54.132 -0.031 RESID 32 (L): CB 41.354 41.354 42.081 -0.727 RESID 32 (L): H 8.109 8.109 8.080 0.029 RESID 33 (N): N 116.751 116.751 116.745 0.006 RESID 33 (N): HA 4.453 4.453 4.363 0.090 RESID 33 (N): C 174.288 174.288 174.294 -0.006 RESID 33 (N): CA 54.024 54.024 54.042 -0.018 RESID 33 (N): CB 36.929 36.929 37.671 -0.742 RESID 33 (N): H 7.796 7.796 7.607 0.189 RESID 34 (L): N 117.139 117.139 117.309 -0.170 RESID 34 (L): HA 4.787 4.787 4.863 -0.076 RESID 34 (L): C 176.521 176.521 175.311 1.210 RESID 34 (L): CA 53.079 53.079 53.266 -0.187 RESID 34 (L): CB 44.673 44.673 46.062 -1.389 RESID 34 (L): H 7.728 7.728 8.528 -0.800 RESID 35 (T): N 110.751 110.751 107.837 2.914 RESID 35 (T): HA 4.803 4.803 4.797 0.006 RESID 35 (T): C 174.438 174.438 173.274 1.164 RESID 35 (T): CA 59.445 59.445 58.697 0.748 RESID 35 (T): CB 68.651 68.651 69.794 -1.143 RESID 35 (T): H 8.001 8.001 7.978 0.023 RESID 36 (P): HA 4.077 4.077 4.519 -0.442 RESID 36 (P): CA 65.645 65.645 64.648 0.997 RESID 36 (P): CB 31.632 31.632 32.273 -0.641 RESID 37 (Q): N 112.874 112.874 115.635 -2.761 RESID 37 (Q): HA 4.105 4.105 4.152 -0.047 RESID 37 (Q): C 176.960 176.960 177.367 -0.407 RESID 37 (Q): CA 57.891 57.891 58.014 -0.123 RESID 37 (Q): CB 27.902 27.902 28.638 -0.736 RESID 37 (Q): H 8.005 8.005 8.306 -0.301 RESID 38 (Q): N 116.477 116.477 117.448 -0.971 RESID 38 (Q): HA 4.187 4.187 4.358 -0.171 RESID 38 (Q): C 175.508 175.508 176.851 -1.343 RESID 38 (Q): CA 56.398 56.398 56.526 -0.128 RESID 38 (Q): CB 31.126 31.126 30.341 0.785 RESID 38 (Q): H 7.663 7.663 7.736 -0.073 RESID 39 (L): N 120.726 120.726 120.831 -0.105 RESID 39 (L): HA 4.371 4.371 4.470 -0.099 RESID 39 (L): C 174.277 174.277 175.486 -1.209 RESID 39 (L): CA 53.959 53.959 53.909 0.050 RESID 39 (L): CB 41.610 41.610 40.514 1.097 RESID 39 (L): H 7.286 7.286 8.304 -1.018 RESID 40 (H): N 124.680 124.680 122.174 2.506 RESID 40 (H): HA 4.808 4.808 4.691 0.117 RESID 40 (H): C 176.727 176.727 176.544 0.183 RESID 40 (H): CA 54.762 54.762 55.935 -1.173 RESID 40 (H): CB 31.521 31.521 32.600 -1.079 RESID 40 (H): H 8.158 8.158 7.923 0.235 RESID 41 (E): HA 4.029 4.029 3.997 0.032 RESID 42 (E): N 113.813 113.813 118.022 -4.209 RESID 42 (E): HA 4.547 4.547 4.328 0.219 RESID 42 (E): C 176.680 176.680 176.238 0.442 RESID 42 (E): CA 55.313 55.313 56.012 -0.699 RESID 42 (E): CB 29.165 29.165 29.185 -0.020 RESID 42 (E): H 8.808 8.808 8.044 0.764 RESID 43 (S): N 118.066 118.066 117.136 0.930 RESID 43 (S): HA 4.088 4.088 4.359 -0.271 RESID 43 (S): C 173.663 173.663 173.600 0.063 RESID 43 (S): CA 60.156 60.156 58.626 1.530 RESID 43 (S): CB 62.827 62.827 63.891 -1.064 RESID 43 (S): H 7.485 7.485 7.855 -0.370 RESID 44 (N): N 123.218 123.218 124.269 -1.051 RESID 44 (N): HA 4.392 4.392 4.874 -0.482 RESID 44 (N): C 176.926 176.926 176.504 0.422 RESID 44 (N): CA 53.987 53.987 53.262 0.725 RESID 44 (N): CB 38.433 38.433 38.547 -0.114 RESID 44 (N): H 8.811 8.811 8.840 -0.029 RESID 45 (L): N 128.735 128.735 126.034 2.701 RESID 45 (L): HA 3.722 3.722 3.943 -0.221 RESID 45 (L): C 178.143 178.143 178.475 -0.332 RESID 45 (L): CA 57.149 57.149 57.691 -0.542 RESID 45 (L): CB 42.250 42.250 41.873 0.377 RESID 45 (L): H 9.385 9.385 8.571 0.814 RESID 46 (I): N 119.379 119.379 118.738 0.641 RESID 46 (I): HA 4.187 4.187 4.010 0.177 RESID 46 (I): C 180.926 180.926 179.087 1.839 RESID 46 (I): CA 63.814 63.814 64.930 -1.116 RESID 46 (I): CB 36.709 36.709 37.899 -1.190 RESID 46 (I): H 7.659 7.659 7.934 -0.275 RESID 47 (Q): N 121.737 121.737 119.583 2.154 RESID 47 (Q): HA 3.989 3.989 4.189 -0.200 RESID 47 (Q): C 177.739 177.739 176.509 1.230 RESID 47 (Q): CA 58.033 58.033 57.873 0.160 RESID 47 (Q): CB 27.985 27.985 28.801 -0.816 RESID 47 (Q): H 8.161 8.161 8.059 0.102 RESID 48 (A): N 117.777 117.777 120.607 -2.830 RESID 48 (A): HA 4.260 4.260 4.341 -0.081 RESID 48 (A): C 176.582 176.582 177.606 -1.024 RESID 48 (A): CA 52.710 52.710 52.545 0.165 RESID 48 (A): CB 18.601 18.601 20.450 -1.849 RESID 48 (A): H 7.448 7.448 7.175 0.273 RESID 49 (G): N 102.932 102.932 105.949 -3.017 RESID 49 (G): C 174.451 174.451 172.263 2.188 RESID 49 (G): CA 44.967 44.967 45.248 -0.281 RESID 49 (G): H 7.445 7.445 8.064 -0.619 RESID 50 (L): N 123.058 123.058 121.727 1.331 RESID 50 (L): HA 4.257 4.257 4.935 -0.678 RESID 50 (L): C 173.460 173.460 174.911 -1.451 RESID 50 (L): CA 55.909 55.909 53.848 2.061 RESID 50 (L): CB 41.454 41.454 45.304 -3.850 RESID 50 (L): H 8.545 8.545 7.426 1.119 RESID 54 (R): N 121.407 121.407 122.072 -0.665 RESID 54 (R): HA 4.088 4.088 3.928 0.160 RESID 54 (R): C 179.647 179.647 178.570 1.077 RESID 54 (R): CA 59.615 59.615 59.176 0.439 RESID 54 (R): CB 30.633 30.633 30.768 -0.135 RESID 54 (R): H 8.412 8.412 9.049 -0.637 RESID 55 (L): N 121.118 121.118 121.858 -0.740 RESID 55 (L): HA 4.332 4.332 4.495 -0.163 RESID 55 (L): C 178.416 178.416 178.132 0.284 RESID 55 (L): CA 59.035 59.035 58.300 0.735 RESID 55 (L): CB 41.718 41.718 41.368 0.350 RESID 55 (L): H 9.050 9.050 8.418 0.632 RESID 56 (M): N 117.969 117.969 117.276 0.693 RESID 56 (M): HA 4.284 4.284 4.116 0.168 RESID 56 (M): C 178.301 178.301 178.942 -0.641 RESID 56 (M): CA 57.927 57.927 58.576 -0.649 RESID 56 (M): CB 31.317 31.317 32.211 -0.894 RESID 56 (M): H 7.875 7.875 8.293 -0.418 RESID 57 (R): N 119.532 119.532 118.379 1.153 RESID 57 (R): HA 4.096 4.096 4.199 -0.103 RESID 57 (R): C 180.458 180.458 178.545 1.913 RESID 57 (R): CA 59.770 59.770 59.444 0.326 RESID 57 (R): CB 29.520 29.520 29.501 0.019 RESID 57 (R): H 7.609 7.609 8.363 -0.754 RESID 58 (W): N 121.820 121.820 118.907 2.913 RESID 58 (W): HA 4.465 4.465 4.334 0.131 RESID 58 (W): C 177.973 177.973 178.169 -0.196 RESID 58 (W): CA 61.063 61.063 58.834 2.229 RESID 58 (W): CB 28.348 28.348 29.297 -0.949 RESID 58 (W): H 8.207 8.207 7.597 0.610 RESID 59 (L): N 121.654 121.654 120.273 1.381 RESID 59 (L): HA 4.274 4.274 4.267 0.007 RESID 59 (L): C 178.823 178.823 178.106 0.717 RESID 59 (L): CA 59.044 59.044 57.887 1.157 RESID 59 (L): CB 40.851 40.851 41.443 -0.592 RESID 59 (L): H 8.599 8.599 7.820 0.779 RESID 60 (H): N 116.952 116.952 116.540 0.412 RESID 60 (H): HA 4.389 4.389 4.429 -0.040 RESID 60 (H): C 177.635 177.635 176.100 1.535 RESID 60 (H): CA 59.755 59.755 59.812 -0.057 RESID 60 (H): CB 30.083 30.083 29.276 0.807 RESID 60 (H): H 7.909 7.909 7.562 0.347 RESID 61 (W): N 123.194 123.194 121.454 1.740 RESID 61 (W): HA 4.032 4.032 4.451 -0.419 RESID 61 (W): C 179.298 179.298 177.214 2.084 RESID 61 (W): CA 62.541 62.541 60.637 1.904 RESID 61 (W): CB 28.839 28.839 29.782 -0.943 RESID 61 (W): H 8.142 8.142 7.428 0.714 RESID 62 (F): N 120.038 120.038 118.771 1.267 RESID 62 (F): HA 4.205 4.205 3.849 0.356 RESID 62 (F): C 179.080 179.080 178.639 0.441 RESID 62 (F): CA 63.629 63.629 62.346 1.283 RESID 62 (F): CB 38.664 38.664 38.181 0.483 RESID 62 (F): H 9.447 9.447 8.593 0.854 RESID 63 (R): N 118.560 118.560 118.024 0.536 RESID 63 (R): HA 4.258 4.258 4.357 -0.099 RESID 63 (R): C 181.328 181.328 178.318 3.010 RESID 63 (R): CA 59.257 59.257 58.883 0.374 RESID 63 (R): CB 29.697 29.697 30.274 -0.577 RESID 63 (R): H 8.665 8.665 8.461 0.204 RESID 64 (K): N 122.759 122.759 117.123 5.636 RESID 64 (K): HA 4.019 4.019 4.193 -0.174 RESID 64 (K): C 177.595 177.595 177.018 0.577 RESID 64 (K): CA 58.651 58.651 57.864 0.787 RESID 64 (K): CB 31.510 31.510 32.270 -0.760 RESID 64 (K): H 8.690 8.690 7.642 1.048 RESID 65 (N): N 115.681 115.681 115.807 -0.126 RESID 65 (N): HA 4.532 4.532 4.789 -0.257 RESID 65 (N): C 173.405 173.405 174.606 -1.201 RESID 65 (N): CA 53.685 53.685 51.923 1.762 RESID 65 (N): CB 39.038 39.038 38.664 0.374 RESID 65 (N): H 7.246 7.246 7.650 -0.404 RESID 66 (G): N 105.186 105.186 105.421 -0.235 RESID 66 (G): C 173.869 173.869 173.605 0.264 RESID 66 (G): CA 45.539 45.539 44.966 0.573 RESID 66 (G): H 7.603 7.603 7.447 0.156 RESID 67 (Y): N 119.699 119.699 120.464 -0.765 RESID 67 (Y): HA 4.542 4.542 4.462 0.080 RESID 67 (Y): C 175.838 175.838 175.476 0.362 RESID 67 (Y): CA 57.858 57.858 56.747 1.111 RESID 67 (Y): CB 38.564 38.564 37.992 0.572 RESID 67 (Y): H 8.248 8.248 8.132 0.116 RESID 68 (R): N 125.588 125.588 126.162 -0.574 RESID 68 (R): HA 4.389 4.389 4.360 0.029 RESID 68 (R): C 174.479 174.479 175.474 -0.995 RESID 68 (R): CA 55.649 55.649 56.161 -0.512 RESID 68 (R): CB 28.357 28.357 28.663 -0.306 RESID 68 (R): H 8.550 8.550 8.684 -0.134 RESID 69 (L): N 122.034 122.034 124.607 -2.573 RESID 69 (L): HA 4.711 4.711 4.717 -0.006 RESID 69 (L): C 175.630 175.630 175.680 -0.050 RESID 69 (L): CA 53.367 53.367 53.372 -0.005 RESID 69 (L): CB 44.286 44.286 45.945 -1.659 RESID 69 (L): H 7.421 7.421 8.026 -0.605 RESID 70 (T): N 109.789 109.789 115.547 -5.758 RESID 70 (T): HA 4.721 4.721 4.667 0.054 RESID 70 (T): C 174.636 174.636 174.834 -0.198 RESID 70 (T): CA 59.377 59.377 61.220 -1.843 RESID 70 (T): CB 72.180 72.180 71.049 1.131 RESID 70 (T): H 8.163 8.163 9.085 -0.922 RESID 71 (L): N 122.563 122.563 123.747 -1.184 RESID 71 (L): HA 3.885 3.885 4.177 -0.292 RESID 71 (L): C 178.632 178.632 177.711 0.921 RESID 71 (L): CA 58.196 58.196 57.641 0.555 RESID 71 (L): CB 41.940 41.940 41.974 -0.034 RESID 71 (L): H 8.825 8.825 8.630 0.195 RESID 72 (R): N 115.949 115.949 118.939 -2.990 RESID 72 (R): HA 3.876 3.876 4.288 -0.412 RESID 72 (R): C 178.893 178.893 178.540 0.353 RESID 72 (R): CA 59.147 59.147 59.592 -0.445 RESID 72 (R): CB 29.631 29.631 29.268 0.363 RESID 72 (R): H 8.244 8.244 8.443 -0.199 RESID 73 (E): N 117.665 117.665 120.103 -2.438 RESID 73 (E): HA 3.951 3.951 4.106 -0.155 RESID 73 (E): C 178.762 178.762 179.183 -0.421 RESID 73 (E): CA 59.092 59.092 59.707 -0.615 RESID 73 (E): CB 29.739 29.739 28.604 1.135 RESID 73 (E): H 7.461 7.461 8.197 -0.736 RESID 74 (L): N 117.724 117.724 119.648 -1.924 RESID 74 (L): HA 3.898 3.898 4.317 -0.419 RESID 74 (L): C 179.355 179.355 179.883 -0.528 RESID 74 (L): CA 57.469 57.469 57.436 0.033 RESID 74 (L): CB 41.619 41.619 41.672 -0.054 RESID 74 (L): H 7.413 7.413 7.283 0.130 RESID 75 (Y): N 114.976 114.976 118.366 -3.390 RESID 75 (Y): HA 4.054 4.054 4.423 -0.369 RESID 75 (Y): C 176.656 176.656 177.870 -1.214 RESID 75 (Y): CA 60.638 60.638 60.849 -0.211 RESID 75 (Y): CB 39.688 39.688 38.113 1.575 RESID 75 (Y): H 8.086 8.086 7.926 0.160 RESID 76 (A): N 119.116 119.116 120.752 -1.636 RESID 76 (A): HA 4.052 4.052 4.309 -0.257 RESID 76 (A): C 178.156 178.156 177.342 0.814 RESID 76 (A): CA 54.468 54.468 53.427 1.041 RESID 76 (A): CB 18.535 18.535 19.518 -0.983 RESID 76 (A): H 7.776 7.776 7.953 -0.177 RESID 77 (A): N 116.862 116.862 120.556 -3.694 RESID 77 (A): C 173.737 173.737 174.513 -0.776 RESID 77 (A): CA 49.713 49.713 49.463 0.250 RESID 77 (A): CB 19.226 19.226 19.490 -0.264 RESID 77 (A): H 6.706 6.706 8.006 -1.300 RESID 78 (P): HA 5.018 5.018 4.681 0.337 RESID 78 (P): CA 61.523 61.523 62.389 -0.866 RESID 78 (P): CB 28.845 28.845 30.552 -1.707 RESID 79 (T): N 111.947 111.947 112.641 -0.694 RESID 79 (T): HA 4.396 4.396 4.826 -0.430 RESID 79 (T): C 173.000 173.000 174.336 -1.336 RESID 79 (T): CA 58.059 58.059 59.697 -1.638 RESID 79 (T): CB 72.247 72.247 72.397 -0.150 RESID 79 (T): H 7.664 7.664 7.112 0.552 RESID 80 (L): N 123.227 123.227 123.308 -0.081 RESID 80 (L): HA 3.747 3.747 4.091 -0.344 RESID 80 (L): C 179.028 179.028 177.933 1.095 RESID 80 (L): CA 58.209 58.209 57.451 0.758 RESID 80 (L): CB 41.579 41.579 41.751 -0.172 RESID 80 (L): H 9.609 9.609 8.516 1.093 RESID 81 (A): N 119.663 119.663 122.548 -2.885 RESID 81 (A): HA 4.141 4.141 3.918 0.223 RESID 81 (A): C 181.038 181.038 179.014 2.024 RESID 81 (A): CA 54.876 54.876 55.143 -0.267 RESID 81 (A): CB 18.428 18.428 17.976 0.452 RESID 81 (A): H 8.831 8.831 8.415 0.416 RESID 82 (A): N 122.181 122.181 121.097 1.084 RESID 82 (A): HA 4.225 4.225 4.124 0.101 RESID 82 (A): C 181.868 181.868 179.754 2.114 RESID 82 (A): CA 54.808 54.808 54.883 -0.075 RESID 82 (A): CB 19.088 19.088 18.328 0.759 RESID 82 (A): H 8.272 8.272 7.644 0.628 RESID 83 (W): N 123.399 123.399 119.130 4.269 RESID 83 (W): HA 4.543 4.543 4.213 0.330 RESID 83 (W): C 178.633 178.633 178.630 0.003 RESID 83 (W): CA 59.562 59.562 58.813 0.749 RESID 83 (W): CB 28.301 28.301 28.418 -0.117 RESID 83 (W): H 9.378 9.378 8.003 1.375 RESID 84 (N): N 118.250 118.250 117.585 0.665 RESID 84 (N): HA 4.616 4.616 4.198 0.418 RESID 84 (N): C 177.231 177.231 177.619 -0.388 RESID 84 (N): CA 57.096 57.096 55.932 1.164 RESID 84 (N): CB 39.229 39.229 37.710 1.519 RESID 84 (N): H 9.136 9.136 8.407 0.729 RESID 85 (Q): N 116.261 116.261 118.970 -2.709 RESID 85 (Q): HA 4.011 4.011 3.933 0.078 RESID 85 (Q): C 179.455 179.455 178.378 1.077 RESID 85 (Q): CA 58.748 58.748 58.877 -0.129 RESID 85 (Q): CB 27.840 27.840 28.801 -0.961 RESID 85 (Q): H 7.511 7.511 7.890 -0.379 RESID 86 (L): N 121.554 121.554 118.859 2.695 RESID 86 (L): HA 4.041 4.041 4.011 0.030 RESID 86 (L): C 179.171 179.171 178.381 0.790 RESID 86 (L): CA 57.804 57.804 57.261 0.542 RESID 86 (L): CB 41.915 41.915 41.506 0.409 RESID 86 (L): H 8.172 8.172 8.173 -0.001 RESID 87 (M): N 117.874 117.874 114.052 3.822 RESID 87 (M): HA 3.752 3.752 4.432 -0.680 RESID 87 (M): C 178.221 178.221 178.331 -0.110 RESID 87 (M): CA 59.481 59.481 56.486 2.995 RESID 87 (M): CB 34.875 34.875 32.221 2.654 RESID 87 (M): H 8.197 8.197 7.228 0.969 RESID 88 (L): N 117.598 117.598 122.609 -5.011 RESID 88 (L): HA 4.054 4.054 4.526 -0.472 RESID 88 (L): C 179.237 179.237 178.408 0.829 RESID 88 (L): CA 57.076 57.076 58.138 -1.062 RESID 88 (L): CB 42.395 42.395 42.468 -0.073 RESID 88 (L): H 7.902 7.902 7.649 0.253 RESID 89 (S): N 113.195 113.195 116.382 -3.187 RESID 89 (S): HA 4.038 4.038 4.284 -0.246 RESID 89 (S): C 175.090 175.090 176.327 -1.237 RESID 89 (S): CA 59.901 59.901 61.542 -1.641 RESID 89 (S): CB 63.834 63.834 63.045 0.789 RESID 89 (S): H 7.958 7.958 8.735 -0.777 RESID 90 (R): N 122.031 122.031 118.951 3.080 RESID 90 (R): HA 4.701 4.701 4.537 0.164 RESID 90 (R): C 175.695 175.695 176.116 -0.421 RESID 90 (R): CA 53.905 53.905 55.155 -1.250 RESID 90 (R): CB 29.631 29.631 30.016 -0.385 RESID 90 (R): H 7.923 7.923 7.598 0.325 RESID 91 (S): N 117.191 117.191 117.073 0.118 RESID 91 (S): C 172.914 172.914 172.755 0.159 RESID 91 (S): CA 57.104 57.104 55.693 1.411 RESID 91 (S): CB 63.437 63.437 64.958 -1.521 RESID 91 (S): H 7.752 7.752 7.726 0.026 RESID 92 (P): HA 4.420 4.420 4.581 -0.161 RESID 92 (P): CA 63.414 63.414 62.506 0.908 RESID 92 (P): CB 31.895 31.895 32.414 -0.519 N HA C CA CB H RESID 16 (R): 3.224 -0.074 -1.068 1.008 -0.041 0.513 RESID 17 (H): -0.737 0.205 -1.145 -1.397 0.680 -0.062 RESID 18 (A): -0.351 0.014 0.596 -0.308 0.941 -0.166 RESID 19 (A): 1.686 0.099 1.198 0.234 -0.325 -0.048 RESID 20 (D): 0.445 0.218 -0.240 0.622 -1.037 0.038 RESID 21 (Y): 1.930 -0.414 -0.742 1.320 0.596 0.633 RESID 22 (Q): -1.703 0.403 0.103 0.418 -0.175 0.626 RESID 23 (Q): -0.569 -0.214 -1.206 0.267 0.795 -0.024 RESID 24 (L): 0.731 0.124 -1.210 0.249 0.218 0.337 RESID 25 (R): -2.116 -0.342 -0.776 0.442 0.032 -0.130 RESID 26 (E): -2.767 -0.046 0.581 0.035 0.160 -0.177 RESID 27 (R): -1.318 0.024 0.648 -0.193 -0.266 0.445 RESID 28 (L): 1.383 0.053 -0.434 0.478 0.724 0.244 RESID 29 (I): -1.251 -0.211 -0.021 0.448 0.258 -0.333 RESID 30 (Q): -1.140 0.008 0.106 0.379 0.517 -0.341 RESID 31 (E): -0.874 -0.162 -0.118 0.506 0.583 0.400 RESID 32 (L): -1.604 -0.032 -0.330 -0.031 -0.727 0.029 RESID 33 (N): 0.006 0.090 -0.006 -0.018 -0.742 0.189 RESID 34 (L): -0.170 -0.076 1.210 -0.187 -1.389 -0.800 RESID 35 (T): 2.914 0.006 1.164 0.748 -1.143 0.023 RESID 36 (P): ----- -0.442 ----- 0.997 -0.641 ----- RESID 37 (Q): -2.761 -0.047 -0.407 -0.123 -0.736 -0.301 RESID 38 (Q): -0.971 -0.171 -1.343 -0.128 0.785 -0.073 RESID 39 (L): -0.105 -0.099 -1.209 0.050 1.097 -1.018 RESID 40 (H): 2.506 0.117 0.183 -1.173 -1.079 0.235 RESID 41 (E): ----- 0.032 ----- ----- ----- ----- RESID 42 (E): -4.209 0.219 0.442 -0.699 -0.020 0.764 RESID 43 (S): 0.930 -0.271 0.063 1.530 -1.064 -0.370 RESID 44 (N): -1.051 -0.482 0.422 0.725 -0.114 -0.029 RESID 45 (L): 2.701 -0.221 -0.332 -0.542 0.377 0.814 RESID 46 (I): 0.641 0.177 1.839 -1.116 -1.190 -0.275 RESID 47 (Q): 2.154 -0.200 1.230 0.160 -0.816 0.102 RESID 48 (A): -2.830 -0.081 -1.024 0.165 -1.849 0.273 RESID 49 (G): -3.017 ----- 2.188 -0.281 ----- -0.619 RESID 50 (L): 1.331 -0.678 -1.451 2.061 -3.850 1.119 RESID 54 (R): -0.665 0.160 1.077 0.439 -0.135 -0.637 RESID 55 (L): -0.740 -0.163 0.284 0.735 0.350 0.632 RESID 56 (M): 0.693 0.168 -0.641 -0.649 -0.894 -0.418 RESID 57 (R): 1.153 -0.103 1.913 0.326 0.019 -0.754 RESID 58 (W): 2.913 0.131 -0.196 2.229 -0.949 0.610 RESID 59 (L): 1.381 0.007 0.717 1.157 -0.592 0.779 RESID 60 (H): 0.412 -0.040 1.535 -0.057 0.807 0.347 RESID 61 (W): 1.740 -0.419 2.084 1.904 -0.943 0.714 RESID 62 (F): 1.267 0.356 0.441 1.283 0.483 0.854 RESID 63 (R): 0.536 -0.099 3.010 0.374 -0.577 0.204 RESID 64 (K): 5.636 -0.174 0.577 0.787 -0.760 1.048 RESID 65 (N): -0.126 -0.257 -1.201 1.762 0.374 -0.404 RESID 66 (G): -0.235 ----- 0.264 0.573 ----- 0.156 RESID 67 (Y): -0.765 0.080 0.362 1.111 0.572 0.116 RESID 68 (R): -0.574 0.029 -0.995 -0.512 -0.306 -0.134 RESID 69 (L): -2.573 -0.006 -0.050 -0.005 -1.659 -0.605 RESID 70 (T): -5.758 0.054 -0.198 -1.843 1.131 -0.922 RESID 71 (L): -1.184 -0.292 0.921 0.555 -0.034 0.195 RESID 72 (R): -2.990 -0.412 0.353 -0.445 0.363 -0.199 RESID 73 (E): -2.438 -0.155 -0.421 -0.615 1.135 -0.736 RESID 74 (L): -1.924 -0.419 -0.528 0.033 -0.054 0.130 RESID 75 (Y): -3.390 -0.369 -1.214 -0.211 1.575 0.160 RESID 76 (A): -1.636 -0.257 0.814 1.041 -0.983 -0.177 RESID 77 (A): -3.694 ----- -0.776 0.250 -0.264 -1.300 RESID 78 (P): ----- 0.337 ----- -0.866 -1.707 ----- RESID 79 (T): -0.694 -0.430 -1.336 -1.638 -0.150 0.552 RESID 80 (L): -0.081 -0.344 1.095 0.758 -0.172 1.093 RESID 81 (A): -2.885 0.223 2.024 -0.267 0.452 0.416 RESID 82 (A): 1.084 0.101 2.114 -0.075 0.759 0.628 RESID 83 (W): 4.269 0.330 0.003 0.749 -0.117 1.375 RESID 84 (N): 0.665 0.418 -0.388 1.164 1.519 0.729 RESID 85 (Q): -2.709 0.078 1.077 -0.129 -0.961 -0.379 RESID 86 (L): 2.695 0.030 0.790 0.542 0.409 -0.001 RESID 87 (M): 3.822 -0.680 -0.110 2.995 2.654 0.969 RESID 88 (L): -5.011 -0.472 0.829 -1.062 -0.073 0.253 RESID 89 (S): -3.187 -0.246 -1.237 -1.641 0.789 -0.777 RESID 90 (R): 3.080 0.164 -0.421 -1.250 -0.385 0.325 RESID 91 (S): 0.118 ----- 0.159 1.411 -1.521 0.026 RESID 92 (P): ----- -0.161 ----- 0.908 -0.519 ----- DATA CS_STAT_INFO N RMS: 2.308 ppm Count: 71 Average Difference: 0.202 +/- 2.316 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 75 Average Difference: 0.051 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.022 ppm Count: 71 Average Difference: -0.170 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 0.951 ppm Count: 74 Average Difference: -0.239 +/- 0.927 ppm DATA CS_STAT_INFO CB RMS: 0.977 ppm Count: 72 Average Difference: 0.117 +/- 0.976 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 71 Average Difference: -0.093 +/- 0.555 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.857 119.857 117.357 2.500 RESID 15 (N): HA 4.719 4.719 4.343 0.376 RESID 15 (N): C 175.735 175.735 175.431 0.304 RESID 15 (N): CA 53.556 53.556 55.820 -2.264 RESID 15 (N): CB 38.731 38.731 37.917 0.814 RESID 15 (N): H 8.425 8.425 8.550 -0.125 RESID 16 (R): N 122.030 122.030 119.925 2.105 RESID 16 (R): HA 4.211 4.211 4.684 -0.473 RESID 16 (R): C 176.669 176.669 177.802 -1.133 RESID 16 (R): CA 57.735 57.735 55.711 2.024 RESID 16 (R): CB 30.224 30.224 30.795 -0.571 RESID 16 (R): H 8.347 8.347 8.123 0.224 RESID 17 (H): N 118.590 118.590 120.043 -1.453 RESID 17 (H): HA 4.563 4.563 4.473 0.090 RESID 17 (H): C 176.284 176.284 177.041 -0.757 RESID 17 (H): CA 58.394 58.394 59.492 -1.098 RESID 17 (H): CB 30.362 30.362 29.846 0.516 RESID 17 (H): H 8.395 8.395 8.975 -0.580 RESID 18 (A): N 122.047 122.047 121.471 0.576 RESID 18 (A): HA 4.182 4.182 4.266 -0.084 RESID 18 (A): C 180.003 180.003 177.996 2.007 RESID 18 (A): CA 54.294 54.294 53.769 0.525 RESID 18 (A): CB 18.849 18.849 17.938 0.911 RESID 18 (A): H 8.436 8.436 8.495 -0.059 RESID 19 (A): N 122.607 122.607 119.713 2.894 RESID 19 (A): HA 4.275 4.275 4.207 0.068 RESID 19 (A): C 180.295 180.295 179.010 1.285 RESID 19 (A): CA 55.040 55.040 53.898 1.142 RESID 19 (A): CB 18.267 18.267 19.156 -0.889 RESID 19 (A): H 8.402 8.402 7.940 0.462 RESID 20 (D): N 118.796 118.796 119.986 -1.190 RESID 20 (D): HA 4.837 4.837 4.602 0.235 RESID 20 (D): C 177.313 177.313 177.340 -0.027 RESID 20 (D): CA 56.725 56.725 56.109 0.616 RESID 20 (D): CB 40.189 40.189 40.950 -0.761 RESID 20 (D): H 8.317 8.317 8.322 -0.005 RESID 21 (Y): N 120.958 120.958 120.816 0.142 RESID 21 (Y): HA 4.058 4.058 4.283 -0.225 RESID 21 (Y): C 176.282 176.282 177.124 -0.842 RESID 21 (Y): CA 61.892 61.892 61.234 0.658 RESID 21 (Y): CB 38.655 38.655 38.446 0.209 RESID 21 (Y): H 8.679 8.679 7.716 0.963 RESID 22 (Q): N 117.715 117.715 118.372 -0.657 RESID 22 (Q): HA 3.826 3.826 3.865 -0.039 RESID 22 (Q): C 178.197 178.197 178.061 0.136 RESID 22 (Q): CA 59.110 59.110 59.704 -0.594 RESID 22 (Q): CB 27.430 27.430 28.078 -0.648 RESID 22 (Q): H 8.236 8.236 7.989 0.247 RESID 23 (Q): N 118.526 118.526 118.419 0.107 RESID 23 (Q): HA 4.100 4.100 4.023 0.077 RESID 23 (Q): C 177.521 177.521 178.618 -1.097 RESID 23 (Q): CA 58.915 58.915 58.812 0.103 RESID 23 (Q): CB 29.032 29.032 27.953 1.079 RESID 23 (Q): H 8.003 8.003 7.702 0.301 RESID 24 (L): N 121.914 121.914 121.143 0.771 RESID 24 (L): HA 3.444 3.444 3.173 0.271 RESID 24 (L): C 176.882 176.882 177.930 -1.048 RESID 24 (L): CA 58.115 58.115 57.466 0.649 RESID 24 (L): CB 41.704 41.704 41.332 0.372 RESID 24 (L): H 8.031 8.031 7.628 0.403 RESID 25 (R): N 116.645 116.645 118.931 -2.286 RESID 25 (R): HA 3.395 3.395 3.461 -0.066 RESID 25 (R): C 177.469 177.469 178.262 -0.793 RESID 25 (R): CA 60.246 60.246 59.767 0.479 RESID 25 (R): CB 29.925 29.925 29.757 0.168 RESID 25 (R): H 7.981 7.981 8.087 -0.106 RESID 26 (E): N 115.943 115.943 117.468 -1.525 RESID 26 (E): HA 3.832 3.832 4.004 -0.172 RESID 26 (E): C 179.682 179.682 179.042 0.640 RESID 26 (E): CA 59.517 59.517 59.227 0.290 RESID 26 (E): CB 29.439 29.439 29.055 0.384 RESID 26 (E): H 8.160 8.160 7.984 0.176 RESID 27 (R): N 118.766 118.766 119.958 -1.192 RESID 27 (R): HA 4.144 4.144 4.205 -0.061 RESID 27 (R): C 179.241 179.241 178.638 0.603 RESID 27 (R): CA 58.855 58.855 57.627 1.228 RESID 27 (R): CB 29.996 29.996 29.927 0.069 RESID 27 (R): H 8.283 8.283 7.840 0.443 RESID 28 (L): N 122.077 122.077 120.882 1.195 RESID 28 (L): HA 4.106 4.106 4.006 0.100 RESID 28 (L): C 178.766 178.766 178.808 -0.042 RESID 28 (L): CA 58.558 58.558 57.815 0.743 RESID 28 (L): CB 42.514 42.514 41.465 1.048 RESID 28 (L): H 8.389 8.389 8.034 0.355 RESID 29 (I): N 117.586 117.586 119.793 -2.207 RESID 29 (I): HA 3.339 3.339 3.520 -0.181 RESID 29 (I): C 177.927 177.927 177.934 -0.007 RESID 29 (I): CA 66.203 66.203 65.790 0.413 RESID 29 (I): CB 37.823 37.823 37.496 0.327 RESID 29 (I): H 7.914 7.914 7.743 0.171 RESID 30 (Q): N 116.395 116.395 116.850 -0.455 RESID 30 (Q): HA 4.157 4.157 4.116 0.041 RESID 30 (Q): C 179.400 179.400 178.480 0.920 RESID 30 (Q): CA 58.410 58.410 57.603 0.807 RESID 30 (Q): CB 28.804 28.804 28.189 0.615 RESID 30 (Q): H 7.287 7.287 7.635 -0.348 RESID 31 (E): N 120.336 120.336 120.775 -0.439 RESID 31 (E): HA 4.023 4.023 4.204 -0.181 RESID 31 (E): C 178.395 178.395 178.369 0.026 RESID 31 (E): CA 59.377 59.377 58.879 0.498 RESID 31 (E): CB 30.436 30.436 29.848 0.588 RESID 31 (E): H 8.814 8.814 8.181 0.633 RESID 32 (L): N 115.139 115.139 116.274 -1.135 RESID 32 (L): HA 4.377 4.377 4.385 -0.008 RESID 32 (L): C 176.033 176.033 176.982 -0.949 RESID 32 (L): CA 54.101 54.101 55.005 -0.904 RESID 32 (L): CB 41.354 41.354 42.098 -0.744 RESID 32 (L): H 8.109 8.109 8.273 -0.164 RESID 33 (N): N 116.751 116.751 116.021 0.730 RESID 33 (N): HA 4.453 4.453 4.363 0.090 RESID 33 (N): C 174.288 174.288 174.343 -0.055 RESID 33 (N): CA 54.024 54.024 54.217 -0.193 RESID 33 (N): CB 36.929 36.929 36.887 0.042 RESID 33 (N): H 7.796 7.796 7.708 0.088 RESID 34 (L): N 117.139 117.139 117.685 -0.546 RESID 34 (L): HA 4.787 4.787 4.703 0.084 RESID 34 (L): C 176.521 176.521 175.410 1.111 RESID 34 (L): CA 53.079 53.079 53.953 -0.874 RESID 34 (L): CB 44.673 44.673 44.740 -0.067 RESID 34 (L): H 7.728 7.728 8.636 -0.908 RESID 35 (T): N 110.751 110.751 106.948 3.803 RESID 35 (T): HA 4.803 4.803 4.795 0.008 RESID 35 (T): C 174.438 174.438 173.947 0.491 RESID 35 (T): CA 59.445 59.445 58.438 1.007 RESID 35 (T): CB 68.651 68.651 69.494 -0.843 RESID 35 (T): H 8.001 8.001 8.001 0.000 RESID 36 (P): HA 4.077 4.077 4.263 -0.186 RESID 36 (P): CA 65.645 65.645 64.723 0.922 RESID 36 (P): CB 31.632 31.632 31.656 -0.024 RESID 37 (Q): N 112.874 112.874 115.401 -2.527 RESID 37 (Q): HA 4.105 4.105 4.282 -0.177 RESID 37 (Q): C 176.960 176.960 176.989 -0.029 RESID 37 (Q): CA 57.891 57.891 56.887 1.004 RESID 37 (Q): CB 27.902 27.902 29.038 -1.136 RESID 37 (Q): H 8.005 8.005 7.543 0.462 RESID 38 (Q): N 116.477 116.477 117.226 -0.749 RESID 38 (Q): HA 4.187 4.187 4.306 -0.119 RESID 38 (Q): C 175.508 175.508 177.229 -1.721 RESID 38 (Q): CA 56.398 56.398 56.380 0.017 RESID 38 (Q): CB 31.126 31.126 29.876 1.250 RESID 38 (Q): H 7.663 7.663 7.816 -0.153 RESID 39 (L): N 120.726 120.726 121.413 -0.687 RESID 39 (L): HA 4.371 4.371 4.404 -0.033 RESID 39 (L): C 174.277 174.277 175.600 -1.323 RESID 39 (L): CA 53.959 53.959 54.008 -0.049 RESID 39 (L): CB 41.610 41.610 41.133 0.477 RESID 39 (L): H 7.286 7.286 7.488 -0.202 RESID 40 (H): N 124.680 124.680 123.823 0.857 RESID 40 (H): HA 4.808 4.808 4.519 0.289 RESID 40 (H): C 176.727 176.727 176.548 0.179 RESID 40 (H): CA 54.762 54.762 56.628 -1.866 RESID 40 (H): CB 31.521 31.521 32.630 -1.109 RESID 40 (H): H 8.158 8.158 8.119 0.039 RESID 41 (E): HA 4.029 4.029 4.099 -0.070 RESID 42 (E): N 113.813 113.813 118.451 -4.638 RESID 42 (E): HA 4.547 4.547 4.333 0.214 RESID 42 (E): C 176.680 176.680 176.128 0.552 RESID 42 (E): CA 55.313 55.313 55.897 -0.584 RESID 42 (E): CB 29.165 29.165 28.708 0.457 RESID 42 (E): H 8.808 8.808 8.124 0.684 RESID 43 (S): N 118.066 118.066 116.945 1.121 RESID 43 (S): HA 4.088 4.088 4.349 -0.261 RESID 43 (S): C 173.663 173.663 173.554 0.109 RESID 43 (S): CA 60.156 60.156 59.078 1.078 RESID 43 (S): CB 62.827 62.827 63.905 -1.078 RESID 43 (S): H 7.485 7.485 7.660 -0.175 RESID 44 (N): N 123.218 123.218 123.436 -0.218 RESID 44 (N): HA 4.392 4.392 4.812 -0.420 RESID 44 (N): C 176.926 176.926 176.084 0.842 RESID 44 (N): CA 53.987 53.987 53.712 0.274 RESID 44 (N): CB 38.433 38.433 38.768 -0.335 RESID 44 (N): H 8.811 8.811 8.640 0.171 RESID 45 (L): N 128.735 128.735 125.633 3.102 RESID 45 (L): HA 3.722 3.722 4.031 -0.309 RESID 45 (L): C 178.143 178.143 178.651 -0.508 RESID 45 (L): CA 57.149 57.149 57.527 -0.378 RESID 45 (L): CB 42.250 42.250 41.977 0.273 RESID 45 (L): H 9.385 9.385 8.807 0.578 RESID 46 (I): N 119.379 119.379 119.571 -0.192 RESID 46 (I): HA 4.187 4.187 4.347 -0.160 RESID 46 (I): C 180.926 180.926 179.370 1.556 RESID 46 (I): CA 63.814 63.814 63.222 0.592 RESID 46 (I): CB 36.709 36.709 36.747 -0.038 RESID 46 (I): H 7.659 7.659 8.059 -0.400 RESID 47 (Q): N 121.737 121.737 118.169 3.568 RESID 47 (Q): HA 3.989 3.989 4.203 -0.214 RESID 47 (Q): C 177.739 177.739 176.704 1.035 RESID 47 (Q): CA 58.033 58.033 57.757 0.276 RESID 47 (Q): CB 27.985 27.985 28.039 -0.054 RESID 47 (Q): H 8.161 8.161 8.548 -0.387 RESID 48 (A): N 117.777 117.777 119.716 -1.939 RESID 48 (A): HA 4.260 4.260 4.496 -0.236 RESID 48 (A): C 176.582 176.582 177.273 -0.691 RESID 48 (A): CA 52.710 52.710 51.824 0.886 RESID 48 (A): CB 18.601 18.601 19.683 -1.081 RESID 48 (A): H 7.448 7.448 7.633 -0.185 RESID 49 (G): N 102.932 102.932 106.226 -3.294 RESID 49 (G): C 174.451 174.451 173.824 0.627 RESID 49 (G): CA 44.967 44.967 44.829 0.138 RESID 49 (G): H 7.445 7.445 7.615 -0.170 RESID 50 (L): N 123.058 123.058 124.696 -1.638 RESID 50 (L): HA 4.257 4.257 4.755 -0.498 RESID 50 (L): C 173.460 173.460 175.592 -2.132 RESID 50 (L): CA 55.909 55.909 53.464 2.445 RESID 50 (L): CB 41.454 41.454 41.688 -0.234 RESID 50 (L): H 8.545 8.545 8.027 0.518 RESID 54 (R): N 121.407 121.407 122.304 -0.897 RESID 54 (R): HA 4.088 4.088 3.896 0.192 RESID 54 (R): C 179.647 179.647 177.920 1.727 RESID 54 (R): CA 59.615 59.615 59.364 0.251 RESID 54 (R): CB 30.633 30.633 30.811 -0.178 RESID 54 (R): H 8.412 8.412 8.964 -0.552 RESID 55 (L): N 121.118 121.118 120.954 0.164 RESID 55 (L): HA 4.332 4.332 4.442 -0.110 RESID 55 (L): C 178.416 178.416 178.536 -0.120 RESID 55 (L): CA 59.035 59.035 58.495 0.540 RESID 55 (L): CB 41.718 41.718 41.416 0.302 RESID 55 (L): H 9.050 9.050 8.485 0.565 RESID 56 (M): N 117.969 117.969 117.409 0.560 RESID 56 (M): HA 4.284 4.284 4.083 0.201 RESID 56 (M): C 178.301 178.301 178.423 -0.122 RESID 56 (M): CA 57.927 57.927 58.850 -0.923 RESID 56 (M): CB 31.317 31.317 32.086 -0.769 RESID 56 (M): H 7.875 7.875 8.286 -0.411 RESID 57 (R): N 119.532 119.532 119.097 0.435 RESID 57 (R): HA 4.096 4.096 3.964 0.132 RESID 57 (R): C 180.458 180.458 178.902 1.556 RESID 57 (R): CA 59.770 59.770 59.950 -0.180 RESID 57 (R): CB 29.520 29.520 29.866 -0.346 RESID 57 (R): H 7.609 7.609 8.111 -0.502 RESID 58 (W): N 121.820 121.820 120.263 1.557 RESID 58 (W): HA 4.465 4.465 4.445 0.020 RESID 58 (W): C 177.973 177.973 178.602 -0.629 RESID 58 (W): CA 61.063 61.063 59.553 1.510 RESID 58 (W): CB 28.348 28.348 29.554 -1.206 RESID 58 (W): H 8.207 8.207 8.151 0.056 RESID 59 (L): N 121.654 121.654 121.521 0.133 RESID 59 (L): HA 4.274 4.274 4.224 0.050 RESID 59 (L): C 178.823 178.823 177.789 1.034 RESID 59 (L): CA 59.044 59.044 57.846 1.198 RESID 59 (L): CB 40.851 40.851 41.377 -0.525 RESID 59 (L): H 8.599 8.599 8.143 0.456 RESID 60 (H): N 116.952 116.952 118.665 -1.713 RESID 60 (H): HA 4.389 4.389 4.191 0.198 RESID 60 (H): C 177.635 177.635 177.222 0.413 RESID 60 (H): CA 59.755 59.755 60.342 -0.587 RESID 60 (H): CB 30.083 30.083 30.211 -0.128 RESID 60 (H): H 7.909 7.909 8.288 -0.379 RESID 61 (W): N 123.194 123.194 121.593 1.601 RESID 61 (W): HA 4.032 4.032 4.177 -0.145 RESID 61 (W): C 179.298 179.298 178.192 1.106 RESID 61 (W): CA 62.541 62.541 61.435 1.106 RESID 61 (W): CB 28.839 28.839 29.092 -0.253 RESID 61 (W): H 8.142 8.142 7.860 0.282 RESID 62 (F): N 120.038 120.038 117.695 2.343 RESID 62 (F): HA 4.205 4.205 3.722 0.483 RESID 62 (F): C 179.080 179.080 178.686 0.394 RESID 62 (F): CA 63.629 63.629 62.236 1.393 RESID 62 (F): CB 38.664 38.664 38.378 0.286 RESID 62 (F): H 9.447 9.447 8.442 1.005 RESID 63 (R): N 118.560 118.560 117.979 0.581 RESID 63 (R): HA 4.258 4.258 4.287 -0.029 RESID 63 (R): C 181.328 181.328 178.338 2.990 RESID 63 (R): CA 59.257 59.257 58.642 0.615 RESID 63 (R): CB 29.697 29.697 30.251 -0.554 RESID 63 (R): H 8.665 8.665 8.592 0.073 RESID 64 (K): N 122.759 122.759 117.627 5.132 RESID 64 (K): HA 4.019 4.019 4.109 -0.090 RESID 64 (K): C 177.595 177.595 177.044 0.551 RESID 64 (K): CA 58.651 58.651 57.479 1.172 RESID 64 (K): CB 31.510 31.510 32.231 -0.721 RESID 64 (K): H 8.690 8.690 7.625 1.065 RESID 65 (N): N 115.681 115.681 116.086 -0.405 RESID 65 (N): HA 4.532 4.532 4.770 -0.238 RESID 65 (N): C 173.405 173.405 174.153 -0.748 RESID 65 (N): CA 53.685 53.685 52.009 1.676 RESID 65 (N): CB 39.038 39.038 39.054 -0.016 RESID 65 (N): H 7.246 7.246 7.600 -0.354 RESID 66 (G): N 105.186 105.186 106.293 -1.107 RESID 66 (G): C 173.869 173.869 173.030 0.839 RESID 66 (G): CA 45.539 45.539 44.964 0.576 RESID 66 (G): H 7.603 7.603 7.429 0.174 RESID 67 (Y): N 119.699 119.699 118.799 0.900 RESID 67 (Y): HA 4.542 4.542 4.727 -0.185 RESID 67 (Y): C 175.838 175.838 175.011 0.827 RESID 67 (Y): CA 57.858 57.858 55.379 2.479 RESID 67 (Y): CB 38.564 38.564 39.852 -1.288 RESID 67 (Y): H 8.248 8.248 8.009 0.239 RESID 68 (R): N 125.588 125.588 127.836 -2.248 RESID 68 (R): HA 4.389 4.389 4.289 0.100 RESID 68 (R): C 174.479 174.479 174.759 -0.280 RESID 68 (R): CA 55.649 55.649 56.553 -0.904 RESID 68 (R): CB 28.357 28.357 28.550 -0.193 RESID 68 (R): H 8.550 8.550 8.828 -0.278 RESID 69 (L): N 122.034 122.034 125.520 -3.486 RESID 69 (L): HA 4.711 4.711 4.746 -0.035 RESID 69 (L): C 175.630 175.630 175.896 -0.266 RESID 69 (L): CA 53.367 53.367 53.417 -0.050 RESID 69 (L): CB 44.286 44.286 45.956 -1.670 RESID 69 (L): H 7.421 7.421 8.394 -0.973 RESID 70 (T): N 109.789 109.789 116.113 -6.324 RESID 70 (T): HA 4.721 4.721 4.670 0.051 RESID 70 (T): C 174.636 174.636 174.905 -0.269 RESID 70 (T): CA 59.377 59.377 61.277 -1.900 RESID 70 (T): CB 72.180 72.180 70.866 1.314 RESID 70 (T): H 8.163 8.163 9.184 -1.021 RESID 71 (L): N 122.563 122.563 123.955 -1.392 RESID 71 (L): HA 3.885 3.885 4.142 -0.257 RESID 71 (L): C 178.632 178.632 177.534 1.098 RESID 71 (L): CA 58.196 58.196 57.261 0.935 RESID 71 (L): CB 41.940 41.940 41.908 0.032 RESID 71 (L): H 8.825 8.825 8.610 0.215 RESID 72 (R): N 115.949 115.949 118.155 -2.206 RESID 72 (R): HA 3.876 3.876 4.291 -0.415 RESID 72 (R): C 178.893 178.893 178.491 0.402 RESID 72 (R): CA 59.147 59.147 59.875 -0.728 RESID 72 (R): CB 29.631 29.631 29.733 -0.102 RESID 72 (R): H 8.244 8.244 8.406 -0.162 RESID 73 (E): N 117.665 117.665 120.142 -2.477 RESID 73 (E): HA 3.951 3.951 4.126 -0.175 RESID 73 (E): C 178.762 178.762 178.916 -0.154 RESID 73 (E): CA 59.092 59.092 59.517 -0.425 RESID 73 (E): CB 29.739 29.739 28.639 1.100 RESID 73 (E): H 7.461 7.461 8.082 -0.621 RESID 74 (L): N 117.724 117.724 119.727 -2.003 RESID 74 (L): HA 3.898 3.898 4.264 -0.366 RESID 74 (L): C 179.355 179.355 179.840 -0.485 RESID 74 (L): CA 57.469 57.469 57.376 0.093 RESID 74 (L): CB 41.619 41.619 41.636 -0.017 RESID 74 (L): H 7.413 7.413 7.255 0.158 RESID 75 (Y): N 114.976 114.976 118.861 -3.885 RESID 75 (Y): HA 4.054 4.054 4.378 -0.324 RESID 75 (Y): C 176.656 176.656 177.484 -0.828 RESID 75 (Y): CA 60.638 60.638 60.695 -0.057 RESID 75 (Y): CB 39.688 39.688 37.703 1.985 RESID 75 (Y): H 8.086 8.086 8.191 -0.105 RESID 76 (A): N 119.116 119.116 120.823 -1.707 RESID 76 (A): HA 4.052 4.052 4.293 -0.241 RESID 76 (A): C 178.156 178.156 177.328 0.828 RESID 76 (A): CA 54.468 54.468 53.463 1.005 RESID 76 (A): CB 18.535 18.535 19.447 -0.912 RESID 76 (A): H 7.776 7.776 7.710 0.066 RESID 77 (A): N 116.862 116.862 120.467 -3.605 RESID 77 (A): C 173.737 173.737 174.501 -0.764 RESID 77 (A): CA 49.713 49.713 49.479 0.234 RESID 77 (A): CB 19.226 19.226 19.497 -0.271 RESID 77 (A): H 6.706 6.706 7.837 -1.131 RESID 78 (P): HA 5.018 5.018 4.879 0.139 RESID 78 (P): CA 61.523 61.523 62.533 -1.010 RESID 78 (P): CB 28.845 28.845 30.538 -1.693 RESID 79 (T): N 111.947 111.947 112.910 -0.963 RESID 79 (T): HA 4.396 4.396 4.955 -0.559 RESID 79 (T): C 173.000 173.000 174.263 -1.263 RESID 79 (T): CA 58.059 58.059 59.587 -1.528 RESID 79 (T): CB 72.247 72.247 72.448 -0.201 RESID 79 (T): H 7.664 7.664 7.192 0.472 RESID 80 (L): N 123.227 123.227 122.619 0.608 RESID 80 (L): HA 3.747 3.747 4.035 -0.288 RESID 80 (L): C 179.028 179.028 178.066 0.962 RESID 80 (L): CA 58.209 58.209 57.676 0.533 RESID 80 (L): CB 41.579 41.579 41.841 -0.262 RESID 80 (L): H 9.609 9.609 8.360 1.249 RESID 81 (A): N 119.663 119.663 121.898 -2.235 RESID 81 (A): HA 4.141 4.141 3.925 0.216 RESID 81 (A): C 181.038 181.038 179.257 1.781 RESID 81 (A): CA 54.876 54.876 55.257 -0.381 RESID 81 (A): CB 18.428 18.428 18.014 0.414 RESID 81 (A): H 8.831 8.831 8.241 0.590 RESID 82 (A): N 122.181 122.181 120.366 1.815 RESID 82 (A): HA 4.225 4.225 4.222 0.003 RESID 82 (A): C 181.868 181.868 179.703 2.165 RESID 82 (A): CA 54.808 54.808 54.755 0.053 RESID 82 (A): CB 19.088 19.088 18.406 0.682 RESID 82 (A): H 8.272 8.272 7.623 0.649 RESID 83 (W): N 123.399 123.399 119.551 3.848 RESID 83 (W): HA 4.543 4.543 4.319 0.224 RESID 83 (W): C 178.633 178.633 178.650 -0.017 RESID 83 (W): CA 59.562 59.562 58.845 0.717 RESID 83 (W): CB 28.301 28.301 28.528 -0.227 RESID 83 (W): H 9.378 9.378 7.589 1.789 RESID 84 (N): N 118.250 118.250 118.004 0.246 RESID 84 (N): HA 4.616 4.616 4.263 0.353 RESID 84 (N): C 177.231 177.231 177.507 -0.276 RESID 84 (N): CA 57.096 57.096 56.589 0.507 RESID 84 (N): CB 39.229 39.229 37.883 1.346 RESID 84 (N): H 9.136 9.136 8.800 0.336 RESID 85 (Q): N 116.261 116.261 119.805 -3.544 RESID 85 (Q): HA 4.011 4.011 4.057 -0.046 RESID 85 (Q): C 179.455 179.455 178.374 1.081 RESID 85 (Q): CA 58.748 58.748 58.563 0.185 RESID 85 (Q): CB 27.840 27.840 28.283 -0.443 RESID 85 (Q): H 7.511 7.511 7.534 -0.023 RESID 86 (L): N 121.554 121.554 119.330 2.224 RESID 86 (L): HA 4.041 4.041 3.954 0.087 RESID 86 (L): C 179.171 179.171 179.378 -0.207 RESID 86 (L): CA 57.804 57.804 57.840 -0.036 RESID 86 (L): CB 41.915 41.915 41.530 0.385 RESID 86 (L): H 8.172 8.172 8.352 -0.180 RESID 87 (M): N 117.874 117.874 117.197 0.677 RESID 87 (M): HA 3.752 3.752 4.327 -0.575 RESID 87 (M): C 178.221 178.221 178.715 -0.494 RESID 87 (M): CA 59.481 59.481 59.173 0.308 RESID 87 (M): CB 34.875 34.875 32.822 2.053 RESID 87 (M): H 8.197 8.197 8.004 0.193 RESID 88 (L): N 117.598 117.598 122.617 -5.019 RESID 88 (L): HA 4.054 4.054 4.145 -0.091 RESID 88 (L): C 179.237 179.237 178.351 0.886 RESID 88 (L): CA 57.076 57.076 58.493 -1.417 RESID 88 (L): CB 42.395 42.395 41.629 0.766 RESID 88 (L): H 7.902 7.902 8.413 -0.511 RESID 89 (S): N 113.195 113.195 113.729 -0.534 RESID 89 (S): HA 4.038 4.038 4.187 -0.149 RESID 89 (S): C 175.090 175.090 176.267 -1.177 RESID 89 (S): CA 59.901 59.901 61.506 -1.605 RESID 89 (S): CB 63.834 63.834 63.065 0.769 RESID 89 (S): H 7.958 7.958 8.411 -0.453 RESID 90 (R): N 122.031 122.031 119.574 2.457 RESID 90 (R): HA 4.701 4.701 4.452 0.249 RESID 90 (R): C 175.695 175.695 177.226 -1.531 RESID 90 (R): CA 53.905 53.905 57.251 -3.346 RESID 90 (R): CB 29.631 29.631 30.986 -1.355 RESID 90 (R): H 7.923 7.923 7.815 0.108 RESID 91 (S): N 117.191 117.191 112.243 4.948 RESID 91 (S): C 172.914 172.914 171.419 1.495 RESID 91 (S): CA 57.104 57.104 59.437 -2.333 RESID 91 (S): CB 63.437 63.437 61.144 2.293 RESID 91 (S): H 7.752 7.752 8.421 -0.669 RESID 92 (P): HA 4.420 4.420 4.000 0.420 RESID 92 (P): CA 63.414 63.414 62.657 0.757 RESID 92 (P): CB 31.895 31.895 31.994 -0.099 N HA C CA CB H RESID 16 (R): 2.105 -0.473 -1.133 2.024 -0.571 0.224 RESID 17 (H): -1.453 0.090 -0.757 -1.098 0.516 -0.580 RESID 18 (A): 0.576 -0.084 2.007 0.525 0.911 -0.059 RESID 19 (A): 2.894 0.068 1.285 1.142 -0.889 0.462 RESID 20 (D): -1.190 0.235 -0.027 0.616 -0.761 -0.005 RESID 21 (Y): 0.142 -0.225 -0.842 0.658 0.209 0.963 RESID 22 (Q): -0.657 -0.039 0.136 -0.594 -0.648 0.247 RESID 23 (Q): 0.107 0.077 -1.097 0.103 1.079 0.301 RESID 24 (L): 0.771 0.271 -1.048 0.649 0.372 0.403 RESID 25 (R): -2.286 -0.066 -0.793 0.479 0.168 -0.106 RESID 26 (E): -1.525 -0.172 0.640 0.290 0.384 0.176 RESID 27 (R): -1.192 -0.061 0.603 1.228 0.069 0.443 RESID 28 (L): 1.195 0.100 -0.042 0.743 1.048 0.355 RESID 29 (I): -2.207 -0.181 -0.007 0.413 0.327 0.171 RESID 30 (Q): -0.455 0.041 0.920 0.807 0.615 -0.348 RESID 31 (E): -0.439 -0.181 0.026 0.498 0.588 0.633 RESID 32 (L): -1.135 -0.008 -0.949 -0.904 -0.744 -0.164 RESID 33 (N): 0.730 0.090 -0.055 -0.193 0.042 0.088 RESID 34 (L): -0.546 0.084 1.111 -0.874 -0.067 -0.908 RESID 35 (T): 3.803 0.008 0.491 1.007 -0.843 0.000 RESID 36 (P): ----- -0.186 ----- 0.922 -0.024 ----- RESID 37 (Q): -2.527 -0.177 -0.029 1.004 -1.136 0.462 RESID 38 (Q): -0.749 -0.119 -1.721 0.017 1.250 -0.153 RESID 39 (L): -0.687 -0.033 -1.323 -0.049 0.477 -0.202 RESID 40 (H): 0.857 0.289 0.179 -1.866 -1.109 0.039 RESID 41 (E): ----- -0.070 ----- ----- ----- ----- RESID 42 (E): -4.638 0.214 0.552 -0.584 0.457 0.684 RESID 43 (S): 1.121 -0.261 0.109 1.078 -1.078 -0.175 RESID 44 (N): -0.218 -0.420 0.842 0.274 -0.335 0.171 RESID 45 (L): 3.102 -0.309 -0.508 -0.378 0.273 0.578 RESID 46 (I): -0.192 -0.160 1.556 0.592 -0.038 -0.400 RESID 47 (Q): 3.568 -0.214 1.035 0.276 -0.054 -0.387 RESID 48 (A): -1.939 -0.236 -0.691 0.886 -1.081 -0.185 RESID 49 (G): -3.294 ----- 0.627 0.138 ----- -0.170 RESID 50 (L): -1.638 -0.498 -2.132 2.445 -0.234 0.518 RESID 54 (R): -0.897 0.192 1.727 0.251 -0.178 -0.552 RESID 55 (L): 0.164 -0.110 -0.120 0.540 0.302 0.565 RESID 56 (M): 0.560 0.201 -0.122 -0.923 -0.769 -0.411 RESID 57 (R): 0.435 0.132 1.556 -0.180 -0.346 -0.502 RESID 58 (W): 1.557 0.020 -0.629 1.510 -1.206 0.056 RESID 59 (L): 0.133 0.050 1.034 1.198 -0.525 0.456 RESID 60 (H): -1.713 0.198 0.413 -0.587 -0.128 -0.379 RESID 61 (W): 1.601 -0.145 1.106 1.106 -0.253 0.282 RESID 62 (F): 2.343 0.483 0.394 1.393 0.286 1.005 RESID 63 (R): 0.581 -0.029 2.990 0.615 -0.554 0.073 RESID 64 (K): 5.132 -0.090 0.551 1.172 -0.721 1.065 RESID 65 (N): -0.405 -0.238 -0.748 1.676 -0.016 -0.354 RESID 66 (G): -1.107 ----- 0.839 0.576 ----- 0.174 RESID 67 (Y): 0.900 -0.185 0.827 2.479 -1.288 0.239 RESID 68 (R): -2.248 0.100 -0.280 -0.904 -0.193 -0.278 RESID 69 (L): -3.486 -0.035 -0.266 -0.050 -1.670 -0.973 RESID 70 (T): -6.324 0.051 -0.269 -1.900 1.314 -1.021 RESID 71 (L): -1.392 -0.257 1.098 0.935 0.032 0.215 RESID 72 (R): -2.206 -0.415 0.402 -0.728 -0.102 -0.162 RESID 73 (E): -2.477 -0.175 -0.154 -0.425 1.100 -0.621 RESID 74 (L): -2.003 -0.366 -0.485 0.093 -0.017 0.158 RESID 75 (Y): -3.885 -0.324 -0.828 -0.057 1.985 -0.105 RESID 76 (A): -1.707 -0.241 0.828 1.005 -0.912 0.066 RESID 77 (A): -3.605 ----- -0.764 0.234 -0.271 -1.131 RESID 78 (P): ----- 0.139 ----- -1.010 -1.693 ----- RESID 79 (T): -0.963 -0.559 -1.263 -1.528 -0.201 0.472 RESID 80 (L): 0.608 -0.288 0.962 0.533 -0.262 1.249 RESID 81 (A): -2.235 0.216 1.781 -0.381 0.414 0.590 RESID 82 (A): 1.815 0.003 2.165 0.053 0.682 0.649 RESID 83 (W): 3.848 0.224 -0.017 0.717 -0.227 1.789 RESID 84 (N): 0.246 0.353 -0.276 0.507 1.346 0.336 RESID 85 (Q): -3.544 -0.046 1.081 0.185 -0.443 -0.023 RESID 86 (L): 2.224 0.087 -0.207 -0.036 0.385 -0.180 RESID 87 (M): 0.677 -0.575 -0.494 0.308 2.053 0.193 RESID 88 (L): -5.019 -0.091 0.886 -1.417 0.766 -0.511 RESID 89 (S): -0.534 -0.149 -1.177 -1.605 0.769 -0.453 RESID 90 (R): 2.457 0.249 -1.531 -3.346 -1.355 0.108 RESID 91 (S): 4.948 ----- 1.495 -2.333 2.293 -0.669 RESID 92 (P): ----- 0.420 ----- 0.757 -0.099 ----- DATA CS_STAT_INFO N RMS: 2.295 ppm Count: 71 Average Difference: 0.296 +/- 2.292 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 75 Average Difference: 0.029 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 1.009 ppm Count: 71 Average Difference: -0.166 +/- 1.003 ppm DATA CS_STAT_INFO CA RMS: 1.084 ppm Count: 74 Average Difference: -0.141 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 0.832 ppm Count: 72 Average Difference: -0.004 +/- 0.838 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 71 Average Difference: -0.061 +/- 0.530 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.857 119.857 117.272 2.585 RESID 15 (N): HA 4.719 4.719 4.420 0.299 RESID 15 (N): C 175.735 175.735 174.821 0.914 RESID 15 (N): CA 53.556 53.556 55.549 -1.993 RESID 15 (N): CB 38.731 38.731 38.166 0.565 RESID 15 (N): H 8.425 8.425 8.649 -0.224 RESID 16 (R): N 122.030 122.030 118.701 3.329 RESID 16 (R): HA 4.211 4.211 4.834 -0.623 RESID 16 (R): C 176.669 176.669 177.671 -1.002 RESID 16 (R): CA 57.735 57.735 55.092 2.643 RESID 16 (R): CB 30.224 30.224 31.543 -1.319 RESID 16 (R): H 8.347 8.347 8.180 0.167 RESID 17 (H): N 118.590 118.590 120.605 -2.015 RESID 17 (H): HA 4.563 4.563 4.431 0.132 RESID 17 (H): C 176.284 176.284 177.205 -0.921 RESID 17 (H): CA 58.394 58.394 58.910 -0.516 RESID 17 (H): CB 30.362 30.362 29.898 0.464 RESID 17 (H): H 8.395 8.395 8.724 -0.329 RESID 18 (A): N 122.047 122.047 122.371 -0.324 RESID 18 (A): HA 4.182 4.182 4.225 -0.043 RESID 18 (A): C 180.003 180.003 179.116 0.887 RESID 18 (A): CA 54.294 54.294 54.302 -0.008 RESID 18 (A): CB 18.849 18.849 17.875 0.974 RESID 18 (A): H 8.436 8.436 8.412 0.024 RESID 19 (A): N 122.607 122.607 121.332 1.275 RESID 19 (A): HA 4.275 4.275 4.247 0.028 RESID 19 (A): C 180.295 180.295 179.105 1.190 RESID 19 (A): CA 55.040 55.040 54.389 0.651 RESID 19 (A): CB 18.267 18.267 18.560 -0.293 RESID 19 (A): H 8.402 8.402 8.517 -0.115 RESID 20 (D): N 118.796 118.796 119.530 -0.734 RESID 20 (D): HA 4.837 4.837 4.549 0.288 RESID 20 (D): C 177.313 177.313 177.361 -0.048 RESID 20 (D): CA 56.725 56.725 56.425 0.299 RESID 20 (D): CB 40.189 40.189 40.845 -0.656 RESID 20 (D): H 8.317 8.317 8.508 -0.191 RESID 21 (Y): N 120.958 120.958 119.309 1.649 RESID 21 (Y): HA 4.058 4.058 4.428 -0.370 RESID 21 (Y): C 176.282 176.282 177.345 -1.063 RESID 21 (Y): CA 61.892 61.892 60.188 1.704 RESID 21 (Y): CB 38.655 38.655 37.960 0.695 RESID 21 (Y): H 8.679 8.679 7.820 0.859 RESID 22 (Q): N 117.715 117.715 119.104 -1.389 RESID 22 (Q): HA 3.826 3.826 3.339 0.487 RESID 22 (Q): C 178.197 178.197 177.782 0.415 RESID 22 (Q): CA 59.110 59.110 59.100 0.010 RESID 22 (Q): CB 27.430 27.430 27.919 -0.489 RESID 22 (Q): H 8.236 8.236 7.714 0.522 RESID 23 (Q): N 118.526 118.526 117.911 0.615 RESID 23 (Q): HA 4.100 4.100 4.001 0.099 RESID 23 (Q): C 177.521 177.521 178.586 -1.065 RESID 23 (Q): CA 58.915 58.915 58.174 0.741 RESID 23 (Q): CB 29.032 29.032 28.203 0.828 RESID 23 (Q): H 8.003 8.003 7.651 0.352 RESID 24 (L): N 121.914 121.914 121.338 0.576 RESID 24 (L): HA 3.444 3.444 3.271 0.173 RESID 24 (L): C 176.882 176.882 178.202 -1.320 RESID 24 (L): CA 58.115 58.115 57.374 0.741 RESID 24 (L): CB 41.704 41.704 41.407 0.297 RESID 24 (L): H 8.031 8.031 7.565 0.466 RESID 25 (R): N 116.645 116.645 118.945 -2.300 RESID 25 (R): HA 3.395 3.395 3.706 -0.311 RESID 25 (R): C 177.469 177.469 178.176 -0.707 RESID 25 (R): CA 60.246 60.246 59.824 0.422 RESID 25 (R): CB 29.925 29.925 29.806 0.119 RESID 25 (R): H 7.981 7.981 8.139 -0.158 RESID 26 (E): N 115.943 115.943 117.835 -1.892 RESID 26 (E): HA 3.832 3.832 3.992 -0.160 RESID 26 (E): C 179.682 179.682 178.852 0.830 RESID 26 (E): CA 59.517 59.517 59.449 0.068 RESID 26 (E): CB 29.439 29.439 29.134 0.305 RESID 26 (E): H 8.160 8.160 8.057 0.103 RESID 27 (R): N 118.766 118.766 120.250 -1.484 RESID 27 (R): HA 4.144 4.144 4.179 -0.035 RESID 27 (R): C 179.241 179.241 178.414 0.827 RESID 27 (R): CA 58.855 58.855 58.971 -0.116 RESID 27 (R): CB 29.996 29.996 30.181 -0.185 RESID 27 (R): H 8.283 8.283 7.485 0.798 RESID 28 (L): N 122.077 122.077 121.066 1.011 RESID 28 (L): HA 4.106 4.106 4.003 0.103 RESID 28 (L): C 178.766 178.766 179.087 -0.321 RESID 28 (L): CA 58.558 58.558 58.041 0.517 RESID 28 (L): CB 42.514 42.514 41.652 0.862 RESID 28 (L): H 8.389 8.389 8.075 0.314 RESID 29 (I): N 117.586 117.586 119.122 -1.536 RESID 29 (I): HA 3.339 3.339 3.524 -0.185 RESID 29 (I): C 177.927 177.927 177.847 0.080 RESID 29 (I): CA 66.203 66.203 65.880 0.323 RESID 29 (I): CB 37.823 37.823 37.531 0.292 RESID 29 (I): H 7.914 7.914 8.417 -0.503 RESID 30 (Q): N 116.395 116.395 117.828 -1.433 RESID 30 (Q): HA 4.157 4.157 4.072 0.085 RESID 30 (Q): C 179.400 179.400 178.963 0.437 RESID 30 (Q): CA 58.410 58.410 57.822 0.589 RESID 30 (Q): CB 28.804 28.804 28.210 0.594 RESID 30 (Q): H 7.287 7.287 7.672 -0.385 RESID 31 (E): N 120.336 120.336 120.733 -0.397 RESID 31 (E): HA 4.023 4.023 4.116 -0.093 RESID 31 (E): C 178.395 178.395 178.106 0.289 RESID 31 (E): CA 59.377 59.377 58.709 0.668 RESID 31 (E): CB 30.436 30.436 29.519 0.917 RESID 31 (E): H 8.814 8.814 8.414 0.400 RESID 32 (L): N 115.139 115.139 114.713 0.426 RESID 32 (L): HA 4.377 4.377 4.352 0.025 RESID 32 (L): C 176.033 176.033 176.658 -0.625 RESID 32 (L): CA 54.101 54.101 54.706 -0.605 RESID 32 (L): CB 41.354 41.354 42.105 -0.751 RESID 32 (L): H 8.109 8.109 7.893 0.216 RESID 33 (N): N 116.751 116.751 113.900 2.851 RESID 33 (N): HA 4.453 4.453 4.436 0.017 RESID 33 (N): C 174.288 174.288 174.696 -0.408 RESID 33 (N): CA 54.024 54.024 54.004 0.020 RESID 33 (N): CB 36.929 36.929 37.249 -0.320 RESID 33 (N): H 7.796 7.796 7.796 -0.000 RESID 34 (L): N 117.139 117.139 118.059 -0.920 RESID 34 (L): HA 4.787 4.787 4.702 0.085 RESID 34 (L): C 176.521 176.521 175.544 0.977 RESID 34 (L): CA 53.079 53.079 53.402 -0.323 RESID 34 (L): CB 44.673 44.673 44.685 -0.012 RESID 34 (L): H 7.728 7.728 8.427 -0.699 RESID 35 (T): N 110.751 110.751 106.743 4.008 RESID 35 (T): HA 4.803 4.803 4.902 -0.099 RESID 35 (T): C 174.438 174.438 173.902 0.536 RESID 35 (T): CA 59.445 59.445 57.797 1.648 RESID 35 (T): CB 68.651 68.651 69.938 -1.287 RESID 35 (T): H 8.001 8.001 8.017 -0.016 RESID 36 (P): HA 4.077 4.077 4.215 -0.138 RESID 36 (P): CA 65.645 65.645 65.375 0.270 RESID 36 (P): CB 31.632 31.632 32.057 -0.425 RESID 37 (Q): N 112.874 112.874 115.270 -2.396 RESID 37 (Q): HA 4.105 4.105 4.245 -0.140 RESID 37 (Q): C 176.960 176.960 177.148 -0.188 RESID 37 (Q): CA 57.891 57.891 57.212 0.678 RESID 37 (Q): CB 27.902 27.902 28.675 -0.773 RESID 37 (Q): H 8.005 8.005 8.225 -0.220 RESID 38 (Q): N 116.477 116.477 118.206 -1.729 RESID 38 (Q): HA 4.187 4.187 4.307 -0.120 RESID 38 (Q): C 175.508 175.508 177.056 -1.548 RESID 38 (Q): CA 56.398 56.398 57.041 -0.643 RESID 38 (Q): CB 31.126 31.126 30.074 1.052 RESID 38 (Q): H 7.663 7.663 7.575 0.088 RESID 39 (L): N 120.726 120.726 122.299 -1.573 RESID 39 (L): HA 4.371 4.371 4.638 -0.267 RESID 39 (L): C 174.277 174.277 175.317 -1.040 RESID 39 (L): CA 53.959 53.959 53.448 0.511 RESID 39 (L): CB 41.610 41.610 40.432 1.178 RESID 39 (L): H 7.286 7.286 8.029 -0.743 RESID 40 (H): N 124.680 124.680 119.684 4.996 RESID 40 (H): HA 4.808 4.808 4.756 0.052 RESID 40 (H): C 176.727 176.727 176.227 0.500 RESID 40 (H): CA 54.762 54.762 54.437 0.325 RESID 40 (H): CB 31.521 31.521 31.292 0.229 RESID 40 (H): H 8.158 8.158 7.681 0.477 RESID 41 (E): HA 4.029 4.029 4.022 0.007 RESID 42 (E): N 113.813 113.813 119.241 -5.428 RESID 42 (E): HA 4.547 4.547 4.156 0.391 RESID 42 (E): C 176.680 176.680 176.180 0.500 RESID 42 (E): CA 55.313 55.313 56.301 -0.988 RESID 42 (E): CB 29.165 29.165 28.886 0.279 RESID 42 (E): H 8.808 8.808 8.233 0.575 RESID 43 (S): N 118.066 118.066 116.874 1.192 RESID 43 (S): HA 4.088 4.088 3.995 0.093 RESID 43 (S): C 173.663 173.663 173.676 -0.013 RESID 43 (S): CA 60.156 60.156 59.213 0.943 RESID 43 (S): CB 62.827 62.827 63.421 -0.594 RESID 43 (S): H 7.485 7.485 6.994 0.491 RESID 44 (N): N 123.218 123.218 122.016 1.202 RESID 44 (N): HA 4.392 4.392 4.869 -0.477 RESID 44 (N): C 176.926 176.926 176.486 0.440 RESID 44 (N): CA 53.987 53.987 53.301 0.686 RESID 44 (N): CB 38.433 38.433 38.654 -0.221 RESID 44 (N): H 8.811 8.811 8.397 0.414 RESID 45 (L): N 128.735 128.735 125.724 3.011 RESID 45 (L): HA 3.722 3.722 3.961 -0.239 RESID 45 (L): C 178.143 178.143 178.517 -0.374 RESID 45 (L): CA 57.149 57.149 57.055 0.094 RESID 45 (L): CB 42.250 42.250 41.872 0.378 RESID 45 (L): H 9.385 9.385 8.480 0.905 RESID 46 (I): N 119.379 119.379 118.371 1.008 RESID 46 (I): HA 4.187 4.187 4.217 -0.030 RESID 46 (I): C 180.926 180.926 178.879 2.047 RESID 46 (I): CA 63.814 63.814 64.381 -0.567 RESID 46 (I): CB 36.709 36.709 37.883 -1.174 RESID 46 (I): H 7.659 7.659 8.118 -0.459 RESID 47 (Q): N 121.737 121.737 118.772 2.965 RESID 47 (Q): HA 3.989 3.989 4.192 -0.203 RESID 47 (Q): C 177.739 177.739 176.136 1.603 RESID 47 (Q): CA 58.033 58.033 57.646 0.387 RESID 47 (Q): CB 27.985 27.985 28.668 -0.682 RESID 47 (Q): H 8.161 8.161 8.090 0.071 RESID 48 (A): N 117.777 117.777 120.084 -2.307 RESID 48 (A): HA 4.260 4.260 4.506 -0.246 RESID 48 (A): C 176.582 176.582 176.873 -0.291 RESID 48 (A): CA 52.710 52.710 51.417 1.293 RESID 48 (A): CB 18.601 18.601 19.759 -1.158 RESID 48 (A): H 7.448 7.448 7.463 -0.015 RESID 49 (G): N 102.932 102.932 105.449 -2.517 RESID 49 (G): C 174.451 174.451 173.988 0.463 RESID 49 (G): CA 44.967 44.967 44.795 0.172 RESID 49 (G): H 7.445 7.445 7.505 -0.060 RESID 50 (L): N 123.058 123.058 124.224 -1.166 RESID 50 (L): HA 4.257 4.257 4.642 -0.385 RESID 50 (L): C 173.460 173.460 176.189 -2.729 RESID 50 (L): CA 55.909 55.909 53.970 1.939 RESID 50 (L): CB 41.454 41.454 42.889 -1.435 RESID 50 (L): H 8.545 8.545 7.993 0.552 RESID 54 (R): N 121.407 121.407 121.624 -0.217 RESID 54 (R): HA 4.088 4.088 3.932 0.156 RESID 54 (R): C 179.647 179.647 178.160 1.487 RESID 54 (R): CA 59.615 59.615 59.365 0.250 RESID 54 (R): CB 30.633 30.633 30.746 -0.113 RESID 54 (R): H 8.412 8.412 8.862 -0.450 RESID 55 (L): N 121.118 121.118 120.601 0.517 RESID 55 (L): HA 4.332 4.332 4.509 -0.177 RESID 55 (L): C 178.416 178.416 178.433 -0.017 RESID 55 (L): CA 59.035 59.035 58.288 0.747 RESID 55 (L): CB 41.718 41.718 42.294 -0.576 RESID 55 (L): H 9.050 9.050 8.279 0.771 RESID 56 (M): N 117.969 117.969 117.595 0.374 RESID 56 (M): HA 4.284 4.284 4.179 0.105 RESID 56 (M): C 178.301 178.301 178.586 -0.285 RESID 56 (M): CA 57.927 57.927 58.578 -0.651 RESID 56 (M): CB 31.317 31.317 32.228 -0.911 RESID 56 (M): H 7.875 7.875 8.317 -0.442 RESID 57 (R): N 119.532 119.532 120.035 -0.503 RESID 57 (R): HA 4.096 4.096 4.404 -0.308 RESID 57 (R): C 180.458 180.458 178.028 2.430 RESID 57 (R): CA 59.770 59.770 58.728 1.042 RESID 57 (R): CB 29.520 29.520 29.196 0.324 RESID 57 (R): H 7.609 7.609 8.097 -0.488 RESID 58 (W): N 121.820 121.820 119.094 2.726 RESID 58 (W): HA 4.465 4.465 4.490 -0.025 RESID 58 (W): C 177.973 177.973 178.279 -0.306 RESID 58 (W): CA 61.063 61.063 58.922 2.140 RESID 58 (W): CB 28.348 28.348 29.574 -1.226 RESID 58 (W): H 8.207 8.207 7.484 0.723 RESID 59 (L): N 121.654 121.654 121.670 -0.016 RESID 59 (L): HA 4.274 4.274 4.125 0.149 RESID 59 (L): C 178.823 178.823 178.368 0.455 RESID 59 (L): CA 59.044 59.044 58.319 0.725 RESID 59 (L): CB 40.851 40.851 41.596 -0.745 RESID 59 (L): H 8.599 8.599 7.911 0.688 RESID 60 (H): N 116.952 116.952 116.876 0.076 RESID 60 (H): HA 4.389 4.389 4.413 -0.024 RESID 60 (H): C 177.635 177.635 177.396 0.239 RESID 60 (H): CA 59.755 59.755 60.486 -0.731 RESID 60 (H): CB 30.083 30.083 29.465 0.618 RESID 60 (H): H 7.909 7.909 7.978 -0.069 RESID 61 (W): N 123.194 123.194 122.571 0.623 RESID 61 (W): HA 4.032 4.032 4.449 -0.417 RESID 61 (W): C 179.298 179.298 177.508 1.790 RESID 61 (W): CA 62.541 62.541 60.745 1.796 RESID 61 (W): CB 28.839 28.839 29.739 -0.900 RESID 61 (W): H 8.142 8.142 7.475 0.667 RESID 62 (F): N 120.038 120.038 118.760 1.278 RESID 62 (F): HA 4.205 4.205 3.845 0.360 RESID 62 (F): C 179.080 179.080 178.629 0.451 RESID 62 (F): CA 63.629 63.629 62.562 1.067 RESID 62 (F): CB 38.664 38.664 38.395 0.269 RESID 62 (F): H 9.447 9.447 8.740 0.707 RESID 63 (R): N 118.560 118.560 117.317 1.243 RESID 63 (R): HA 4.258 4.258 4.522 -0.264 RESID 63 (R): C 181.328 181.328 178.250 3.078 RESID 63 (R): CA 59.257 59.257 58.433 0.824 RESID 63 (R): CB 29.697 29.697 30.242 -0.545 RESID 63 (R): H 8.665 8.665 8.443 0.222 RESID 64 (K): N 122.759 122.759 117.954 4.805 RESID 64 (K): HA 4.019 4.019 4.193 -0.174 RESID 64 (K): C 177.595 177.595 177.386 0.209 RESID 64 (K): CA 58.651 58.651 58.067 0.584 RESID 64 (K): CB 31.510 31.510 32.404 -0.894 RESID 64 (K): H 8.690 8.690 7.498 1.192 RESID 65 (N): N 115.681 115.681 116.218 -0.537 RESID 65 (N): HA 4.532 4.532 4.709 -0.177 RESID 65 (N): C 173.405 173.405 174.590 -1.185 RESID 65 (N): CA 53.685 53.685 52.182 1.503 RESID 65 (N): CB 39.038 39.038 38.548 0.490 RESID 65 (N): H 7.246 7.246 7.636 -0.390 RESID 66 (G): N 105.186 105.186 104.646 0.540 RESID 66 (G): C 173.869 173.869 173.967 -0.098 RESID 66 (G): CA 45.539 45.539 44.762 0.777 RESID 66 (G): H 7.603 7.603 7.313 0.290 RESID 67 (Y): N 119.699 119.699 122.083 -2.384 RESID 67 (Y): HA 4.542 4.542 4.779 -0.237 RESID 67 (Y): C 175.838 175.838 175.904 -0.066 RESID 67 (Y): CA 57.858 57.858 58.487 -0.629 RESID 67 (Y): CB 38.564 38.564 38.017 0.547 RESID 67 (Y): H 8.248 8.248 7.887 0.361 RESID 68 (R): N 125.588 125.588 126.500 -0.912 RESID 68 (R): HA 4.389 4.389 4.453 -0.064 RESID 68 (R): C 174.479 174.479 175.106 -0.627 RESID 68 (R): CA 55.649 55.649 55.537 0.112 RESID 68 (R): CB 28.357 28.357 28.975 -0.618 RESID 68 (R): H 8.550 8.550 9.295 -0.745 RESID 69 (L): N 122.034 122.034 117.976 4.058 RESID 69 (L): HA 4.711 4.711 4.749 -0.038 RESID 69 (L): C 175.630 175.630 175.564 0.066 RESID 69 (L): CA 53.367 53.367 52.894 0.473 RESID 69 (L): CB 44.286 44.286 43.564 0.722 RESID 69 (L): H 7.421 7.421 7.397 0.024 RESID 70 (T): N 109.789 109.789 114.533 -4.744 RESID 70 (T): HA 4.721 4.721 4.602 0.119 RESID 70 (T): C 174.636 174.636 175.003 -0.367 RESID 70 (T): CA 59.377 59.377 61.155 -1.778 RESID 70 (T): CB 72.180 72.180 71.397 0.783 RESID 70 (T): H 8.163 8.163 8.771 -0.608 RESID 71 (L): N 122.563 122.563 125.824 -3.261 RESID 71 (L): HA 3.885 3.885 3.867 0.018 RESID 71 (L): C 178.632 178.632 178.171 0.461 RESID 71 (L): CA 58.196 58.196 58.004 0.192 RESID 71 (L): CB 41.940 41.940 42.025 -0.085 RESID 71 (L): H 8.825 8.825 8.727 0.098 RESID 72 (R): N 115.949 115.949 118.590 -2.641 RESID 72 (R): HA 3.876 3.876 4.038 -0.162 RESID 72 (R): C 178.893 178.893 178.228 0.665 RESID 72 (R): CA 59.147 59.147 59.903 -0.756 RESID 72 (R): CB 29.631 29.631 29.689 -0.058 RESID 72 (R): H 8.244 8.244 8.541 -0.297 RESID 73 (E): N 117.665 117.665 118.923 -1.258 RESID 73 (E): HA 3.951 3.951 4.033 -0.082 RESID 73 (E): C 178.762 178.762 179.215 -0.453 RESID 73 (E): CA 59.092 59.092 59.485 -0.393 RESID 73 (E): CB 29.739 29.739 28.844 0.895 RESID 73 (E): H 7.461 7.461 7.712 -0.251 RESID 74 (L): N 117.724 117.724 119.786 -2.062 RESID 74 (L): HA 3.898 3.898 4.248 -0.350 RESID 74 (L): C 179.355 179.355 179.164 0.191 RESID 74 (L): CA 57.469 57.469 57.859 -0.390 RESID 74 (L): CB 41.619 41.619 41.245 0.374 RESID 74 (L): H 7.413 7.413 7.308 0.105 RESID 75 (Y): N 114.976 114.976 116.397 -1.421 RESID 75 (Y): HA 4.054 4.054 4.382 -0.328 RESID 75 (Y): C 176.656 176.656 178.148 -1.492 RESID 75 (Y): CA 60.638 60.638 59.727 0.911 RESID 75 (Y): CB 39.688 39.688 38.041 1.647 RESID 75 (Y): H 8.086 8.086 7.678 0.408 RESID 76 (A): N 119.116 119.116 120.857 -1.741 RESID 76 (A): HA 4.052 4.052 4.351 -0.299 RESID 76 (A): C 178.156 178.156 177.242 0.914 RESID 76 (A): CA 54.468 54.468 53.269 1.199 RESID 76 (A): CB 18.535 18.535 19.666 -1.131 RESID 76 (A): H 7.776 7.776 7.867 -0.091 RESID 77 (A): N 116.862 116.862 120.904 -4.042 RESID 77 (A): C 173.737 173.737 174.466 -0.729 RESID 77 (A): CA 49.713 49.713 49.513 0.200 RESID 77 (A): CB 19.226 19.226 19.571 -0.345 RESID 77 (A): H 6.706 6.706 8.079 -1.373 RESID 78 (P): HA 5.018 5.018 4.988 0.030 RESID 78 (P): CA 61.523 61.523 62.450 -0.927 RESID 78 (P): CB 28.845 28.845 30.505 -1.660 RESID 79 (T): N 111.947 111.947 112.789 -0.842 RESID 79 (T): HA 4.396 4.396 4.724 -0.328 RESID 79 (T): C 173.000 173.000 174.235 -1.235 RESID 79 (T): CA 58.059 58.059 59.633 -1.574 RESID 79 (T): CB 72.247 72.247 72.364 -0.117 RESID 79 (T): H 7.664 7.664 7.170 0.494 RESID 80 (L): N 123.227 123.227 123.552 -0.325 RESID 80 (L): HA 3.747 3.747 3.863 -0.116 RESID 80 (L): C 179.028 179.028 177.800 1.228 RESID 80 (L): CA 58.209 58.209 57.789 0.420 RESID 80 (L): CB 41.579 41.579 41.679 -0.100 RESID 80 (L): H 9.609 9.609 8.429 1.180 RESID 81 (A): N 119.663 119.663 122.039 -2.376 RESID 81 (A): HA 4.141 4.141 4.316 -0.175 RESID 81 (A): C 181.038 181.038 179.448 1.590 RESID 81 (A): CA 54.876 54.876 54.858 0.018 RESID 81 (A): CB 18.428 18.428 18.108 0.320 RESID 81 (A): H 8.831 8.831 8.376 0.455 RESID 82 (A): N 122.181 122.181 121.185 0.996 RESID 82 (A): HA 4.225 4.225 4.141 0.084 RESID 82 (A): C 181.868 181.868 179.742 2.126 RESID 82 (A): CA 54.808 54.808 54.887 -0.079 RESID 82 (A): CB 19.088 19.088 18.353 0.735 RESID 82 (A): H 8.272 8.272 7.636 0.636 RESID 83 (W): N 123.399 123.399 118.207 5.192 RESID 83 (W): HA 4.543 4.543 4.274 0.269 RESID 83 (W): C 178.633 178.633 178.683 -0.050 RESID 83 (W): CA 59.562 59.562 58.497 1.065 RESID 83 (W): CB 28.301 28.301 28.528 -0.227 RESID 83 (W): H 9.378 9.378 7.884 1.494 RESID 84 (N): N 118.250 118.250 118.440 -0.190 RESID 84 (N): HA 4.616 4.616 4.232 0.384 RESID 84 (N): C 177.231 177.231 177.650 -0.419 RESID 84 (N): CA 57.096 57.096 56.069 1.028 RESID 84 (N): CB 39.229 39.229 37.642 1.587 RESID 84 (N): H 9.136 9.136 8.561 0.575 RESID 85 (Q): N 116.261 116.261 119.543 -3.282 RESID 85 (Q): HA 4.011 4.011 4.087 -0.076 RESID 85 (Q): C 179.455 179.455 178.829 0.626 RESID 85 (Q): CA 58.748 58.748 58.397 0.351 RESID 85 (Q): CB 27.840 27.840 28.420 -0.580 RESID 85 (Q): H 7.511 7.511 7.931 -0.420 RESID 86 (L): N 121.554 121.554 120.086 1.468 RESID 86 (L): HA 4.041 4.041 4.055 -0.014 RESID 86 (L): C 179.171 179.171 179.462 -0.291 RESID 86 (L): CA 57.804 57.804 57.485 0.319 RESID 86 (L): CB 41.915 41.915 41.633 0.282 RESID 86 (L): H 8.172 8.172 8.323 -0.151 RESID 87 (M): N 117.874 117.874 116.338 1.536 RESID 87 (M): HA 3.752 3.752 4.106 -0.354 RESID 87 (M): C 178.221 178.221 178.281 -0.060 RESID 87 (M): CA 59.481 59.481 58.851 0.630 RESID 87 (M): CB 34.875 34.875 32.844 2.031 RESID 87 (M): H 8.197 8.197 7.981 0.216 RESID 88 (L): N 117.598 117.598 122.697 -5.099 RESID 88 (L): HA 4.054 4.054 4.495 -0.441 RESID 88 (L): C 179.237 179.237 178.196 1.041 RESID 88 (L): CA 57.076 57.076 57.352 -0.276 RESID 88 (L): CB 42.395 42.395 42.287 0.108 RESID 88 (L): H 7.902 7.902 7.701 0.201 RESID 89 (S): N 113.195 113.195 113.523 -0.328 RESID 89 (S): HA 4.038 4.038 4.314 -0.276 RESID 89 (S): C 175.090 175.090 175.956 -0.866 RESID 89 (S): CA 59.901 59.901 60.810 -0.909 RESID 89 (S): CB 63.834 63.834 63.083 0.751 RESID 89 (S): H 7.958 7.958 8.527 -0.569 RESID 90 (R): N 122.031 122.031 121.579 0.452 RESID 90 (R): HA 4.701 4.701 4.381 0.320 RESID 90 (R): C 175.695 175.695 176.727 -1.032 RESID 90 (R): CA 53.905 53.905 56.555 -2.650 RESID 90 (R): CB 29.631 29.631 31.034 -1.403 RESID 90 (R): H 7.923 7.923 7.428 0.495 RESID 91 (S): N 117.191 117.191 113.544 3.647 RESID 91 (S): C 172.914 172.914 171.818 1.096 RESID 91 (S): CA 57.104 57.104 60.249 -3.145 RESID 91 (S): CB 63.437 63.437 60.630 2.807 RESID 91 (S): H 7.752 7.752 8.605 -0.853 RESID 92 (P): HA 4.420 4.420 4.376 0.044 RESID 92 (P): CA 63.414 63.414 62.382 1.032 RESID 92 (P): CB 31.895 31.895 31.944 -0.049 N HA C CA CB H RESID 16 (R): 3.329 -0.623 -1.002 2.643 -1.319 0.167 RESID 17 (H): -2.015 0.132 -0.921 -0.516 0.464 -0.329 RESID 18 (A): -0.324 -0.043 0.887 -0.008 0.974 0.024 RESID 19 (A): 1.275 0.028 1.190 0.651 -0.293 -0.115 RESID 20 (D): -0.734 0.288 -0.048 0.299 -0.656 -0.191 RESID 21 (Y): 1.649 -0.370 -1.063 1.704 0.695 0.859 RESID 22 (Q): -1.389 0.487 0.415 0.010 -0.489 0.522 RESID 23 (Q): 0.615 0.099 -1.065 0.741 0.828 0.352 RESID 24 (L): 0.576 0.173 -1.320 0.741 0.297 0.466 RESID 25 (R): -2.300 -0.311 -0.707 0.422 0.119 -0.158 RESID 26 (E): -1.892 -0.160 0.830 0.068 0.305 0.103 RESID 27 (R): -1.484 -0.035 0.827 -0.116 -0.185 0.798 RESID 28 (L): 1.011 0.103 -0.321 0.517 0.862 0.314 RESID 29 (I): -1.536 -0.185 0.080 0.323 0.292 -0.503 RESID 30 (Q): -1.433 0.085 0.437 0.589 0.594 -0.385 RESID 31 (E): -0.397 -0.093 0.289 0.668 0.917 0.400 RESID 32 (L): 0.426 0.025 -0.625 -0.605 -0.751 0.216 RESID 33 (N): 2.851 0.017 -0.408 0.020 -0.320 -0.000 RESID 34 (L): -0.920 0.085 0.977 -0.323 -0.012 -0.699 RESID 35 (T): 4.008 -0.099 0.536 1.648 -1.287 -0.016 RESID 36 (P): ----- -0.138 ----- 0.270 -0.425 ----- RESID 37 (Q): -2.396 -0.140 -0.188 0.678 -0.773 -0.220 RESID 38 (Q): -1.729 -0.120 -1.548 -0.643 1.052 0.088 RESID 39 (L): -1.573 -0.267 -1.040 0.511 1.178 -0.743 RESID 40 (H): 4.996 0.052 0.500 0.325 0.229 0.477 RESID 41 (E): ----- 0.007 ----- ----- ----- ----- RESID 42 (E): -5.428 0.391 0.500 -0.988 0.279 0.575 RESID 43 (S): 1.192 0.093 -0.013 0.943 -0.594 0.491 RESID 44 (N): 1.202 -0.477 0.440 0.686 -0.221 0.414 RESID 45 (L): 3.011 -0.239 -0.374 0.094 0.378 0.905 RESID 46 (I): 1.008 -0.030 2.047 -0.567 -1.174 -0.459 RESID 47 (Q): 2.965 -0.203 1.603 0.387 -0.682 0.071 RESID 48 (A): -2.307 -0.246 -0.291 1.293 -1.158 -0.015 RESID 49 (G): -2.517 ----- 0.463 0.172 ----- -0.060 RESID 50 (L): -1.166 -0.385 -2.729 1.939 -1.435 0.552 RESID 54 (R): -0.217 0.156 1.487 0.250 -0.113 -0.450 RESID 55 (L): 0.517 -0.177 -0.017 0.747 -0.576 0.771 RESID 56 (M): 0.374 0.105 -0.285 -0.651 -0.911 -0.442 RESID 57 (R): -0.503 -0.308 2.430 1.042 0.324 -0.488 RESID 58 (W): 2.726 -0.025 -0.306 2.140 -1.226 0.723 RESID 59 (L): -0.016 0.149 0.455 0.725 -0.745 0.688 RESID 60 (H): 0.076 -0.024 0.239 -0.731 0.618 -0.069 RESID 61 (W): 0.623 -0.417 1.790 1.796 -0.900 0.667 RESID 62 (F): 1.278 0.360 0.451 1.067 0.269 0.707 RESID 63 (R): 1.243 -0.264 3.078 0.824 -0.545 0.222 RESID 64 (K): 4.805 -0.174 0.209 0.584 -0.894 1.192 RESID 65 (N): -0.537 -0.177 -1.185 1.503 0.490 -0.390 RESID 66 (G): 0.540 ----- -0.098 0.777 ----- 0.290 RESID 67 (Y): -2.384 -0.237 -0.066 -0.629 0.547 0.361 RESID 68 (R): -0.912 -0.064 -0.627 0.112 -0.618 -0.745 RESID 69 (L): 4.058 -0.038 0.066 0.473 0.722 0.024 RESID 70 (T): -4.744 0.119 -0.367 -1.778 0.783 -0.608 RESID 71 (L): -3.261 0.018 0.461 0.192 -0.085 0.098 RESID 72 (R): -2.641 -0.162 0.665 -0.756 -0.058 -0.297 RESID 73 (E): -1.258 -0.082 -0.453 -0.393 0.895 -0.251 RESID 74 (L): -2.062 -0.350 0.191 -0.390 0.374 0.105 RESID 75 (Y): -1.421 -0.328 -1.492 0.911 1.647 0.408 RESID 76 (A): -1.741 -0.299 0.914 1.199 -1.131 -0.091 RESID 77 (A): -4.042 ----- -0.729 0.200 -0.345 -1.373 RESID 78 (P): ----- 0.030 ----- -0.927 -1.660 ----- RESID 79 (T): -0.842 -0.328 -1.235 -1.574 -0.117 0.494 RESID 80 (L): -0.325 -0.116 1.228 0.420 -0.100 1.180 RESID 81 (A): -2.376 -0.175 1.590 0.018 0.320 0.455 RESID 82 (A): 0.996 0.084 2.126 -0.079 0.735 0.636 RESID 83 (W): 5.192 0.269 -0.050 1.065 -0.227 1.494 RESID 84 (N): -0.190 0.384 -0.419 1.028 1.587 0.575 RESID 85 (Q): -3.282 -0.076 0.626 0.351 -0.580 -0.420 RESID 86 (L): 1.468 -0.014 -0.291 0.319 0.282 -0.151 RESID 87 (M): 1.536 -0.354 -0.060 0.630 2.031 0.216 RESID 88 (L): -5.099 -0.441 1.041 -0.276 0.108 0.201 RESID 89 (S): -0.328 -0.276 -0.866 -0.909 0.751 -0.569 RESID 90 (R): 0.452 0.320 -1.032 -2.650 -1.403 0.495 RESID 91 (S): 3.647 ----- 1.096 -3.145 2.807 -0.853 RESID 92 (P): ----- 0.044 ----- 1.032 -0.049 ----- DATA CS_STAT_INFO N RMS: 2.334 ppm Count: 71 Average Difference: 0.106 +/- 2.348 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 75 Average Difference: 0.046 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 1.026 ppm Count: 71 Average Difference: -0.139 +/- 1.024 ppm DATA CS_STAT_INFO CA RMS: 1.027 ppm Count: 74 Average Difference: -0.231 +/- 1.008 ppm DATA CS_STAT_INFO CB RMS: 0.855 ppm Count: 72 Average Difference: -0.018 +/- 0.861 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 71 Average Difference: -0.119 +/- 0.534 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.857 119.857 118.539 1.318 RESID 15 (N): HA 4.719 4.719 4.926 -0.207 RESID 15 (N): C 175.735 175.735 174.028 1.707 RESID 15 (N): CA 53.556 53.556 53.870 -0.314 RESID 15 (N): CB 38.731 38.731 40.000 -1.269 RESID 15 (N): H 8.425 8.425 8.415 0.010 RESID 16 (R): N 122.030 122.030 123.240 -1.210 RESID 16 (R): HA 4.211 4.211 4.523 -0.312 RESID 16 (R): C 176.669 176.669 177.699 -1.030 RESID 16 (R): CA 57.735 57.735 56.354 1.381 RESID 16 (R): CB 30.224 30.224 31.026 -0.801 RESID 16 (R): H 8.347 8.347 8.579 -0.232 RESID 17 (H): N 118.590 118.590 120.539 -1.949 RESID 17 (H): HA 4.563 4.563 4.483 0.080 RESID 17 (H): C 176.284 176.284 177.380 -1.096 RESID 17 (H): CA 58.394 58.394 58.808 -0.414 RESID 17 (H): CB 30.362 30.362 29.877 0.485 RESID 17 (H): H 8.395 8.395 8.606 -0.211 RESID 18 (A): N 122.047 122.047 121.057 0.990 RESID 18 (A): HA 4.182 4.182 4.227 -0.045 RESID 18 (A): C 180.003 180.003 178.117 1.886 RESID 18 (A): CA 54.294 54.294 54.379 -0.085 RESID 18 (A): CB 18.849 18.849 18.241 0.608 RESID 18 (A): H 8.436 8.436 8.439 -0.003 RESID 19 (A): N 122.607 122.607 120.516 2.091 RESID 19 (A): HA 4.275 4.275 4.186 0.089 RESID 19 (A): C 180.295 180.295 179.863 0.432 RESID 19 (A): CA 55.040 55.040 54.877 0.164 RESID 19 (A): CB 18.267 18.267 18.428 -0.161 RESID 19 (A): H 8.402 8.402 7.967 0.435 RESID 20 (D): N 118.796 118.796 119.202 -0.406 RESID 20 (D): HA 4.837 4.837 4.572 0.265 RESID 20 (D): C 177.313 177.313 177.914 -0.601 RESID 20 (D): CA 56.725 56.725 58.099 -1.375 RESID 20 (D): CB 40.189 40.189 40.984 -0.795 RESID 20 (D): H 8.317 8.317 8.395 -0.078 RESID 21 (Y): N 120.958 120.958 120.135 0.823 RESID 21 (Y): HA 4.058 4.058 4.293 -0.235 RESID 21 (Y): C 176.282 176.282 177.378 -1.096 RESID 21 (Y): CA 61.892 61.892 60.965 0.927 RESID 21 (Y): CB 38.655 38.655 38.264 0.391 RESID 21 (Y): H 8.679 8.679 7.659 1.020 RESID 22 (Q): N 117.715 117.715 118.845 -1.130 RESID 22 (Q): HA 3.826 3.826 3.483 0.343 RESID 22 (Q): C 178.197 178.197 178.123 0.074 RESID 22 (Q): CA 59.110 59.110 58.701 0.409 RESID 22 (Q): CB 27.430 27.430 27.855 -0.425 RESID 22 (Q): H 8.236 8.236 7.801 0.435 RESID 23 (Q): N 118.526 118.526 119.644 -1.118 RESID 23 (Q): HA 4.100 4.100 4.221 -0.121 RESID 23 (Q): C 177.521 177.521 178.807 -1.286 RESID 23 (Q): CA 58.915 58.915 58.674 0.241 RESID 23 (Q): CB 29.032 29.032 28.244 0.788 RESID 23 (Q): H 8.003 8.003 7.789 0.214 RESID 24 (L): N 121.914 121.914 121.274 0.640 RESID 24 (L): HA 3.444 3.444 3.181 0.263 RESID 24 (L): C 176.882 176.882 178.054 -1.172 RESID 24 (L): CA 58.115 58.115 58.123 -0.008 RESID 24 (L): CB 41.704 41.704 41.658 0.046 RESID 24 (L): H 8.031 8.031 8.516 -0.485 RESID 25 (R): N 116.645 116.645 118.481 -1.836 RESID 25 (R): HA 3.395 3.395 3.756 -0.361 RESID 25 (R): C 177.469 177.469 178.326 -0.857 RESID 25 (R): CA 60.246 60.246 59.569 0.677 RESID 25 (R): CB 29.925 29.925 29.948 -0.023 RESID 25 (R): H 7.981 7.981 7.910 0.071 RESID 26 (E): N 115.943 115.943 119.207 -3.264 RESID 26 (E): HA 3.832 3.832 3.881 -0.049 RESID 26 (E): C 179.682 179.682 179.158 0.524 RESID 26 (E): CA 59.517 59.517 59.455 0.062 RESID 26 (E): CB 29.439 29.439 29.354 0.085 RESID 26 (E): H 8.160 8.160 8.442 -0.282 RESID 27 (R): N 118.766 118.766 119.949 -1.183 RESID 27 (R): HA 4.144 4.144 4.181 -0.037 RESID 27 (R): C 179.241 179.241 178.473 0.768 RESID 27 (R): CA 58.855 58.855 57.834 1.021 RESID 27 (R): CB 29.996 29.996 29.698 0.298 RESID 27 (R): H 8.283 8.283 7.918 0.365 RESID 28 (L): N 122.077 122.077 120.861 1.216 RESID 28 (L): HA 4.106 4.106 4.009 0.097 RESID 28 (L): C 178.766 178.766 179.009 -0.243 RESID 28 (L): CA 58.558 58.558 58.086 0.472 RESID 28 (L): CB 42.514 42.514 41.538 0.976 RESID 28 (L): H 8.389 8.389 7.982 0.407 RESID 29 (I): N 117.586 117.586 119.496 -1.910 RESID 29 (I): HA 3.339 3.339 3.545 -0.206 RESID 29 (I): C 177.927 177.927 178.039 -0.112 RESID 29 (I): CA 66.203 66.203 66.222 -0.019 RESID 29 (I): CB 37.823 37.823 37.554 0.269 RESID 29 (I): H 7.914 7.914 8.430 -0.516 RESID 30 (Q): N 116.395 116.395 117.973 -1.578 RESID 30 (Q): HA 4.157 4.157 4.033 0.124 RESID 30 (Q): C 179.400 179.400 179.176 0.224 RESID 30 (Q): CA 58.410 58.410 58.889 -0.478 RESID 30 (Q): CB 28.804 28.804 28.355 0.449 RESID 30 (Q): H 7.287 7.287 7.732 -0.445 RESID 31 (E): N 120.336 120.336 121.636 -1.300 RESID 31 (E): HA 4.023 4.023 4.154 -0.131 RESID 31 (E): C 178.395 178.395 178.178 0.217 RESID 31 (E): CA 59.377 59.377 58.886 0.491 RESID 31 (E): CB 30.436 30.436 29.642 0.794 RESID 31 (E): H 8.814 8.814 8.441 0.373 RESID 32 (L): N 115.139 115.139 115.774 -0.635 RESID 32 (L): HA 4.377 4.377 4.447 -0.070 RESID 32 (L): C 176.033 176.033 176.406 -0.373 RESID 32 (L): CA 54.101 54.101 54.442 -0.341 RESID 32 (L): CB 41.354 41.354 42.206 -0.852 RESID 32 (L): H 8.109 8.109 8.010 0.099 RESID 33 (N): N 116.751 116.751 113.880 2.871 RESID 33 (N): HA 4.453 4.453 4.353 0.100 RESID 33 (N): C 174.288 174.288 174.654 -0.366 RESID 33 (N): CA 54.024 54.024 54.361 -0.338 RESID 33 (N): CB 36.929 36.929 36.801 0.128 RESID 33 (N): H 7.796 7.796 7.780 0.016 RESID 34 (L): N 117.139 117.139 118.669 -1.530 RESID 34 (L): HA 4.787 4.787 4.707 0.080 RESID 34 (L): C 176.521 176.521 175.509 1.012 RESID 34 (L): CA 53.079 53.079 54.018 -0.939 RESID 34 (L): CB 44.673 44.673 43.972 0.701 RESID 34 (L): H 7.728 7.728 8.495 -0.767 RESID 35 (T): N 110.751 110.751 107.563 3.188 RESID 35 (T): HA 4.803 4.803 4.791 0.012 RESID 35 (T): C 174.438 174.438 173.072 1.366 RESID 35 (T): CA 59.445 59.445 58.852 0.593 RESID 35 (T): CB 68.651 68.651 69.749 -1.098 RESID 35 (T): H 8.001 8.001 7.937 0.064 RESID 36 (P): HA 4.077 4.077 4.340 -0.263 RESID 36 (P): CA 65.645 65.645 64.937 0.708 RESID 36 (P): CB 31.632 31.632 31.892 -0.260 RESID 37 (Q): N 112.874 112.874 114.051 -1.177 RESID 37 (Q): HA 4.105 4.105 4.275 -0.170 RESID 37 (Q): C 176.960 176.960 177.480 -0.520 RESID 37 (Q): CA 57.891 57.891 56.328 1.563 RESID 37 (Q): CB 27.902 27.902 28.324 -0.422 RESID 37 (Q): H 8.005 8.005 7.641 0.364 RESID 38 (Q): N 116.477 116.477 117.850 -1.373 RESID 38 (Q): HA 4.187 4.187 4.367 -0.180 RESID 38 (Q): C 175.508 175.508 177.292 -1.784 RESID 38 (Q): CA 56.398 56.398 56.308 0.090 RESID 38 (Q): CB 31.126 31.126 29.722 1.404 RESID 38 (Q): H 7.663 7.663 7.592 0.071 RESID 39 (L): N 120.726 120.726 121.750 -1.024 RESID 39 (L): HA 4.371 4.371 4.520 -0.149 RESID 39 (L): C 174.277 174.277 175.305 -1.028 RESID 39 (L): CA 53.959 53.959 53.573 0.386 RESID 39 (L): CB 41.610 41.610 41.207 0.403 RESID 39 (L): H 7.286 7.286 7.623 -0.337 RESID 40 (H): N 124.680 124.680 120.489 4.191 RESID 40 (H): HA 4.808 4.808 4.671 0.137 RESID 40 (H): C 176.727 176.727 176.000 0.727 RESID 40 (H): CA 54.762 54.762 54.253 0.509 RESID 40 (H): CB 31.521 31.521 31.160 0.361 RESID 40 (H): H 8.158 8.158 7.931 0.227 RESID 41 (E): HA 4.029 4.029 3.987 0.042 RESID 42 (E): N 113.813 113.813 116.417 -2.604 RESID 42 (E): HA 4.547 4.547 4.137 0.410 RESID 42 (E): C 176.680 176.680 176.091 0.589 RESID 42 (E): CA 55.313 55.313 56.288 -0.975 RESID 42 (E): CB 29.165 29.165 29.171 -0.006 RESID 42 (E): H 8.808 8.808 8.224 0.584 RESID 43 (S): N 118.066 118.066 115.662 2.404 RESID 43 (S): HA 4.088 4.088 4.004 0.084 RESID 43 (S): C 173.663 173.663 174.090 -0.427 RESID 43 (S): CA 60.156 60.156 58.476 1.680 RESID 43 (S): CB 62.827 62.827 63.926 -1.099 RESID 43 (S): H 7.485 7.485 7.097 0.388 RESID 44 (N): N 123.218 123.218 123.098 0.120 RESID 44 (N): HA 4.392 4.392 5.047 -0.655 RESID 44 (N): C 176.926 176.926 176.263 0.663 RESID 44 (N): CA 53.987 53.987 52.980 1.007 RESID 44 (N): CB 38.433 38.433 39.347 -0.914 RESID 44 (N): H 8.811 8.811 8.520 0.291 RESID 45 (L): N 128.735 128.735 125.274 3.461 RESID 45 (L): HA 3.722 3.722 4.103 -0.381 RESID 45 (L): C 178.143 178.143 178.631 -0.488 RESID 45 (L): CA 57.149 57.149 57.123 0.026 RESID 45 (L): CB 42.250 42.250 41.967 0.283 RESID 45 (L): H 9.385 9.385 8.215 1.170 RESID 46 (I): N 119.379 119.379 120.145 -0.766 RESID 46 (I): HA 4.187 4.187 4.033 0.154 RESID 46 (I): C 180.926 180.926 179.148 1.778 RESID 46 (I): CA 63.814 63.814 64.549 -0.735 RESID 46 (I): CB 36.709 36.709 37.794 -1.085 RESID 46 (I): H 7.659 7.659 7.688 -0.029 RESID 47 (Q): N 121.737 121.737 118.391 3.346 RESID 47 (Q): HA 3.989 3.989 4.186 -0.197 RESID 47 (Q): C 177.739 177.739 176.431 1.308 RESID 47 (Q): CA 58.033 58.033 57.851 0.182 RESID 47 (Q): CB 27.985 27.985 28.000 -0.015 RESID 47 (Q): H 8.161 8.161 8.532 -0.371 RESID 48 (A): N 117.777 117.777 120.030 -2.253 RESID 48 (A): HA 4.260 4.260 4.454 -0.194 RESID 48 (A): C 176.582 176.582 176.888 -0.306 RESID 48 (A): CA 52.710 52.710 51.479 1.231 RESID 48 (A): CB 18.601 18.601 19.882 -1.281 RESID 48 (A): H 7.448 7.448 7.510 -0.062 RESID 49 (G): N 102.932 102.932 105.507 -2.575 RESID 49 (G): C 174.451 174.451 173.840 0.611 RESID 49 (G): CA 44.967 44.967 44.785 0.182 RESID 49 (G): H 7.445 7.445 7.713 -0.268 RESID 50 (L): N 123.058 123.058 123.789 -0.731 RESID 50 (L): HA 4.257 4.257 4.659 -0.402 RESID 50 (L): C 173.460 173.460 176.209 -2.749 RESID 50 (L): CA 55.909 55.909 53.841 2.068 RESID 50 (L): CB 41.454 41.454 43.223 -1.769 RESID 50 (L): H 8.545 8.545 7.822 0.723 RESID 54 (R): N 121.407 121.407 121.925 -0.518 RESID 54 (R): HA 4.088 4.088 3.892 0.196 RESID 54 (R): C 179.647 179.647 178.151 1.496 RESID 54 (R): CA 59.615 59.615 59.375 0.240 RESID 54 (R): CB 30.633 30.633 30.603 0.030 RESID 54 (R): H 8.412 8.412 8.981 -0.569 RESID 55 (L): N 121.118 121.118 120.864 0.254 RESID 55 (L): HA 4.332 4.332 4.407 -0.075 RESID 55 (L): C 178.416 178.416 178.440 -0.024 RESID 55 (L): CA 59.035 59.035 58.454 0.581 RESID 55 (L): CB 41.718 41.718 41.229 0.489 RESID 55 (L): H 9.050 9.050 8.100 0.950 RESID 56 (M): N 117.969 117.969 117.539 0.430 RESID 56 (M): HA 4.284 4.284 4.135 0.149 RESID 56 (M): C 178.301 178.301 178.068 0.233 RESID 56 (M): CA 57.927 57.927 58.839 -0.912 RESID 56 (M): CB 31.317 31.317 32.250 -0.933 RESID 56 (M): H 7.875 7.875 8.288 -0.413 RESID 57 (R): N 119.532 119.532 119.816 -0.284 RESID 57 (R): HA 4.096 4.096 4.141 -0.045 RESID 57 (R): C 180.458 180.458 178.758 1.700 RESID 57 (R): CA 59.770 59.770 59.116 0.654 RESID 57 (R): CB 29.520 29.520 29.269 0.251 RESID 57 (R): H 7.609 7.609 8.502 -0.893 RESID 58 (W): N 121.820 121.820 121.288 0.532 RESID 58 (W): HA 4.465 4.465 4.524 -0.059 RESID 58 (W): C 177.973 177.973 178.705 -0.732 RESID 58 (W): CA 61.063 61.063 59.159 1.904 RESID 58 (W): CB 28.348 28.348 29.719 -1.371 RESID 58 (W): H 8.207 8.207 8.061 0.146 RESID 59 (L): N 121.654 121.654 120.983 0.671 RESID 59 (L): HA 4.274 4.274 4.109 0.165 RESID 59 (L): C 178.823 178.823 178.652 0.171 RESID 59 (L): CA 59.044 59.044 58.134 0.910 RESID 59 (L): CB 40.851 40.851 41.035 -0.184 RESID 59 (L): H 8.599 8.599 8.545 0.054 RESID 60 (H): N 116.952 116.952 118.779 -1.827 RESID 60 (H): HA 4.389 4.389 4.215 0.174 RESID 60 (H): C 177.635 177.635 177.131 0.504 RESID 60 (H): CA 59.755 59.755 60.519 -0.764 RESID 60 (H): CB 30.083 30.083 30.146 -0.063 RESID 60 (H): H 7.909 7.909 8.744 -0.835 RESID 61 (W): N 123.194 123.194 121.569 1.625 RESID 61 (W): HA 4.032 4.032 4.165 -0.133 RESID 61 (W): C 179.298 179.298 177.742 1.556 RESID 61 (W): CA 62.541 62.541 61.312 1.229 RESID 61 (W): CB 28.839 28.839 29.017 -0.178 RESID 61 (W): H 8.142 8.142 7.723 0.419 RESID 62 (F): N 120.038 120.038 116.359 3.679 RESID 62 (F): HA 4.205 4.205 3.655 0.550 RESID 62 (F): C 179.080 179.080 177.900 1.180 RESID 62 (F): CA 63.629 63.629 61.987 1.642 RESID 62 (F): CB 38.664 38.664 38.319 0.345 RESID 62 (F): H 9.447 9.447 8.062 1.385 RESID 63 (R): N 118.560 118.560 120.524 -1.964 RESID 63 (R): HA 4.258 4.258 4.060 0.198 RESID 63 (R): C 181.328 181.328 179.073 2.255 RESID 63 (R): CA 59.257 59.257 58.627 0.630 RESID 63 (R): CB 29.697 29.697 30.090 -0.393 RESID 63 (R): H 8.665 8.665 8.777 -0.112 RESID 64 (K): N 122.759 122.759 117.417 5.342 RESID 64 (K): HA 4.019 4.019 4.152 -0.133 RESID 64 (K): C 177.595 177.595 176.968 0.627 RESID 64 (K): CA 58.651 58.651 57.693 0.958 RESID 64 (K): CB 31.510 31.510 32.029 -0.519 RESID 64 (K): H 8.690 8.690 8.125 0.565 RESID 65 (N): N 115.681 115.681 116.037 -0.356 RESID 65 (N): HA 4.532 4.532 4.632 -0.100 RESID 65 (N): C 173.405 173.405 174.870 -1.465 RESID 65 (N): CA 53.685 53.685 52.571 1.114 RESID 65 (N): CB 39.038 39.038 38.770 0.268 RESID 65 (N): H 7.246 7.246 7.750 -0.504 RESID 66 (G): N 105.186 105.186 106.985 -1.799 RESID 66 (G): C 173.869 173.869 174.397 -0.528 RESID 66 (G): CA 45.539 45.539 45.187 0.353 RESID 66 (G): H 7.603 7.603 7.520 0.083 RESID 67 (Y): N 119.699 119.699 120.405 -0.706 RESID 67 (Y): HA 4.542 4.542 4.240 0.302 RESID 67 (Y): C 175.838 175.838 175.613 0.225 RESID 67 (Y): CA 57.858 57.858 60.107 -2.249 RESID 67 (Y): CB 38.564 38.564 39.069 -0.505 RESID 67 (Y): H 8.248 8.248 7.714 0.534 RESID 68 (R): N 125.588 125.588 125.302 0.286 RESID 68 (R): HA 4.389 4.389 4.505 -0.116 RESID 68 (R): C 174.479 174.479 174.181 0.298 RESID 68 (R): CA 55.649 55.649 55.509 0.140 RESID 68 (R): CB 28.357 28.357 29.609 -1.252 RESID 68 (R): H 8.550 8.550 8.466 0.084 RESID 69 (L): N 122.034 122.034 119.657 2.377 RESID 69 (L): HA 4.711 4.711 4.579 0.132 RESID 69 (L): C 175.630 175.630 175.390 0.240 RESID 69 (L): CA 53.367 53.367 53.844 -0.477 RESID 69 (L): CB 44.286 44.286 44.155 0.131 RESID 69 (L): H 7.421 7.421 7.682 -0.261 RESID 70 (T): N 109.789 109.789 115.089 -5.300 RESID 70 (T): HA 4.721 4.721 4.498 0.223 RESID 70 (T): C 174.636 174.636 175.964 -1.328 RESID 70 (T): CA 59.377 59.377 61.049 -1.672 RESID 70 (T): CB 72.180 72.180 70.114 2.067 RESID 70 (T): H 8.163 8.163 7.848 0.315 RESID 71 (L): N 122.563 122.563 125.326 -2.763 RESID 71 (L): HA 3.885 3.885 3.896 -0.011 RESID 71 (L): C 178.632 178.632 177.936 0.696 RESID 71 (L): CA 58.196 58.196 58.300 -0.104 RESID 71 (L): CB 41.940 41.940 42.132 -0.192 RESID 71 (L): H 8.825 8.825 8.858 -0.033 RESID 72 (R): N 115.949 115.949 117.720 -1.771 RESID 72 (R): HA 3.876 3.876 4.085 -0.209 RESID 72 (R): C 178.893 178.893 177.889 1.004 RESID 72 (R): CA 59.147 59.147 59.580 -0.433 RESID 72 (R): CB 29.631 29.631 29.676 -0.045 RESID 72 (R): H 8.244 8.244 8.332 -0.087 RESID 73 (E): N 117.665 117.665 118.919 -1.254 RESID 73 (E): HA 3.951 3.951 4.065 -0.114 RESID 73 (E): C 178.762 178.762 179.080 -0.318 RESID 73 (E): CA 59.092 59.092 59.017 0.074 RESID 73 (E): CB 29.739 29.739 28.893 0.846 RESID 73 (E): H 7.461 7.461 7.642 -0.181 RESID 74 (L): N 117.724 117.724 119.382 -1.658 RESID 74 (L): HA 3.898 3.898 4.148 -0.250 RESID 74 (L): C 179.355 179.355 179.933 -0.578 RESID 74 (L): CA 57.469 57.469 57.567 -0.098 RESID 74 (L): CB 41.619 41.619 41.115 0.504 RESID 74 (L): H 7.413 7.413 7.369 0.044 RESID 75 (Y): N 114.976 114.976 118.923 -3.947 RESID 75 (Y): HA 4.054 4.054 4.345 -0.291 RESID 75 (Y): C 176.656 176.656 177.308 -0.652 RESID 75 (Y): CA 60.638 60.638 60.639 -0.001 RESID 75 (Y): CB 39.688 39.688 37.993 1.695 RESID 75 (Y): H 8.086 8.086 7.560 0.526 RESID 76 (A): N 119.116 119.116 120.725 -1.609 RESID 76 (A): HA 4.052 4.052 4.250 -0.198 RESID 76 (A): C 178.156 178.156 177.584 0.572 RESID 76 (A): CA 54.468 54.468 53.644 0.824 RESID 76 (A): CB 18.535 18.535 19.719 -1.184 RESID 76 (A): H 7.776 7.776 7.772 0.004 RESID 77 (A): N 116.862 116.862 119.877 -3.015 RESID 77 (A): C 173.737 173.737 174.479 -0.742 RESID 77 (A): CA 49.713 49.713 49.755 -0.042 RESID 77 (A): CB 19.226 19.226 19.946 -0.720 RESID 77 (A): H 6.706 6.706 7.952 -1.246 RESID 78 (P): HA 5.018 5.018 4.898 0.120 RESID 78 (P): CA 61.523 61.523 62.703 -1.180 RESID 78 (P): CB 28.845 28.845 30.066 -1.221 RESID 79 (T): N 111.947 111.947 112.586 -0.639 RESID 79 (T): HA 4.396 4.396 4.962 -0.566 RESID 79 (T): C 173.000 173.000 174.509 -1.509 RESID 79 (T): CA 58.059 58.059 59.087 -1.028 RESID 79 (T): CB 72.247 72.247 72.742 -0.494 RESID 79 (T): H 7.664 7.664 7.312 0.352 RESID 80 (L): N 123.227 123.227 123.242 -0.015 RESID 80 (L): HA 3.747 3.747 4.019 -0.272 RESID 80 (L): C 179.028 179.028 178.099 0.929 RESID 80 (L): CA 58.209 58.209 56.742 1.467 RESID 80 (L): CB 41.579 41.579 41.123 0.456 RESID 80 (L): H 9.609 9.609 8.581 1.028 RESID 81 (A): N 119.663 119.663 122.158 -2.495 RESID 81 (A): HA 4.141 4.141 3.951 0.190 RESID 81 (A): C 181.038 181.038 179.037 2.001 RESID 81 (A): CA 54.876 54.876 55.232 -0.356 RESID 81 (A): CB 18.428 18.428 18.046 0.382 RESID 81 (A): H 8.831 8.831 8.308 0.523 RESID 82 (A): N 122.181 122.181 121.592 0.589 RESID 82 (A): HA 4.225 4.225 4.380 -0.155 RESID 82 (A): C 181.868 181.868 179.909 1.959 RESID 82 (A): CA 54.808 54.808 54.519 0.289 RESID 82 (A): CB 19.088 19.088 18.479 0.609 RESID 82 (A): H 8.272 8.272 7.511 0.761 RESID 83 (W): N 123.399 123.399 119.407 3.992 RESID 83 (W): HA 4.543 4.543 4.218 0.325 RESID 83 (W): C 178.633 178.633 178.695 -0.062 RESID 83 (W): CA 59.562 59.562 59.122 0.440 RESID 83 (W): CB 28.301 28.301 28.467 -0.166 RESID 83 (W): H 9.378 9.378 8.078 1.300 RESID 84 (N): N 118.250 118.250 117.062 1.188 RESID 84 (N): HA 4.616 4.616 4.323 0.293 RESID 84 (N): C 177.231 177.231 177.724 -0.493 RESID 84 (N): CA 57.096 57.096 55.765 1.331 RESID 84 (N): CB 39.229 39.229 37.896 1.333 RESID 84 (N): H 9.136 9.136 8.338 0.798 RESID 85 (Q): N 116.261 116.261 119.002 -2.741 RESID 85 (Q): HA 4.011 4.011 4.011 0.000 RESID 85 (Q): C 179.455 179.455 178.532 0.923 RESID 85 (Q): CA 58.748 58.748 58.671 0.077 RESID 85 (Q): CB 27.840 27.840 28.854 -1.014 RESID 85 (Q): H 7.511 7.511 7.841 -0.330 RESID 86 (L): N 121.554 121.554 117.544 4.010 RESID 86 (L): HA 4.041 4.041 3.998 0.043 RESID 86 (L): C 179.171 179.171 178.703 0.468 RESID 86 (L): CA 57.804 57.804 56.868 0.936 RESID 86 (L): CB 41.915 41.915 41.402 0.513 RESID 86 (L): H 8.172 8.172 8.240 -0.068 RESID 87 (M): N 117.874 117.874 117.191 0.683 RESID 87 (M): HA 3.752 3.752 4.231 -0.479 RESID 87 (M): C 178.221 178.221 177.992 0.229 RESID 87 (M): CA 59.481 59.481 59.617 -0.136 RESID 87 (M): CB 34.875 34.875 33.569 1.306 RESID 87 (M): H 8.197 8.197 7.524 0.673 RESID 88 (L): N 117.598 117.598 114.413 3.185 RESID 88 (L): HA 4.054 4.054 4.863 -0.809 RESID 88 (L): C 179.237 179.237 178.887 0.350 RESID 88 (L): CA 57.076 57.076 57.328 -0.252 RESID 88 (L): CB 42.395 42.395 42.813 -0.418 RESID 88 (L): H 7.902 7.902 7.774 0.128 RESID 89 (S): N 113.195 113.195 115.409 -2.214 RESID 89 (S): HA 4.038 4.038 4.312 -0.274 RESID 89 (S): C 175.090 175.090 175.785 -0.695 RESID 89 (S): CA 59.901 59.901 61.201 -1.300 RESID 89 (S): CB 63.834 63.834 62.768 1.066 RESID 89 (S): H 7.958 7.958 7.979 -0.021 RESID 90 (R): N 122.031 122.031 120.359 1.672 RESID 90 (R): HA 4.701 4.701 4.326 0.375 RESID 90 (R): C 175.695 175.695 175.919 -0.224 RESID 90 (R): CA 53.905 53.905 57.259 -3.354 RESID 90 (R): CB 29.631 29.631 31.246 -1.615 RESID 90 (R): H 7.923 7.923 7.832 0.091 RESID 91 (S): N 117.191 117.191 109.349 7.842 RESID 91 (S): C 172.914 172.914 171.765 1.149 RESID 91 (S): CA 57.104 57.104 61.337 -4.233 RESID 91 (S): CB 63.437 63.437 60.653 2.784 RESID 91 (S): H 7.752 7.752 8.200 -0.448 RESID 92 (P): HA 4.420 4.420 4.717 -0.297 RESID 92 (P): CA 63.414 63.414 61.843 1.571 RESID 92 (P): CB 31.895 31.895 32.715 -0.820 N HA C CA CB H RESID 16 (R): -1.210 -0.312 -1.030 1.381 -0.801 -0.232 RESID 17 (H): -1.949 0.080 -1.096 -0.414 0.485 -0.211 RESID 18 (A): 0.990 -0.045 1.886 -0.085 0.608 -0.003 RESID 19 (A): 2.091 0.089 0.432 0.164 -0.161 0.435 RESID 20 (D): -0.406 0.265 -0.601 -1.375 -0.795 -0.078 RESID 21 (Y): 0.823 -0.235 -1.096 0.927 0.391 1.020 RESID 22 (Q): -1.130 0.343 0.074 0.409 -0.425 0.435 RESID 23 (Q): -1.118 -0.121 -1.286 0.241 0.788 0.214 RESID 24 (L): 0.640 0.263 -1.172 -0.008 0.046 -0.485 RESID 25 (R): -1.836 -0.361 -0.857 0.677 -0.023 0.071 RESID 26 (E): -3.264 -0.049 0.524 0.062 0.085 -0.282 RESID 27 (R): -1.183 -0.037 0.768 1.021 0.298 0.365 RESID 28 (L): 1.216 0.097 -0.243 0.472 0.976 0.407 RESID 29 (I): -1.910 -0.206 -0.112 -0.019 0.269 -0.516 RESID 30 (Q): -1.578 0.124 0.224 -0.478 0.449 -0.445 RESID 31 (E): -1.300 -0.131 0.217 0.491 0.794 0.373 RESID 32 (L): -0.635 -0.070 -0.373 -0.341 -0.852 0.099 RESID 33 (N): 2.871 0.100 -0.366 -0.338 0.128 0.016 RESID 34 (L): -1.530 0.080 1.012 -0.939 0.701 -0.767 RESID 35 (T): 3.188 0.012 1.366 0.593 -1.098 0.064 RESID 36 (P): ----- -0.263 ----- 0.708 -0.260 ----- RESID 37 (Q): -1.177 -0.170 -0.520 1.563 -0.422 0.364 RESID 38 (Q): -1.373 -0.180 -1.784 0.090 1.404 0.071 RESID 39 (L): -1.024 -0.149 -1.028 0.386 0.403 -0.337 RESID 40 (H): 4.191 0.137 0.727 0.509 0.361 0.227 RESID 41 (E): ----- 0.042 ----- ----- ----- ----- RESID 42 (E): -2.604 0.410 0.589 -0.975 -0.006 0.584 RESID 43 (S): 2.404 0.084 -0.427 1.680 -1.099 0.388 RESID 44 (N): 0.120 -0.655 0.663 1.007 -0.914 0.291 RESID 45 (L): 3.461 -0.381 -0.488 0.026 0.283 1.170 RESID 46 (I): -0.766 0.154 1.778 -0.735 -1.085 -0.029 RESID 47 (Q): 3.346 -0.197 1.308 0.182 -0.015 -0.371 RESID 48 (A): -2.253 -0.194 -0.306 1.231 -1.281 -0.062 RESID 49 (G): -2.575 ----- 0.611 0.182 ----- -0.268 RESID 50 (L): -0.731 -0.402 -2.749 2.068 -1.769 0.723 RESID 54 (R): -0.518 0.196 1.496 0.240 0.030 -0.569 RESID 55 (L): 0.254 -0.075 -0.024 0.581 0.489 0.950 RESID 56 (M): 0.430 0.149 0.233 -0.912 -0.933 -0.413 RESID 57 (R): -0.284 -0.045 1.700 0.654 0.251 -0.893 RESID 58 (W): 0.532 -0.059 -0.732 1.904 -1.371 0.146 RESID 59 (L): 0.671 0.165 0.171 0.910 -0.184 0.054 RESID 60 (H): -1.827 0.174 0.504 -0.764 -0.063 -0.835 RESID 61 (W): 1.625 -0.133 1.556 1.229 -0.178 0.419 RESID 62 (F): 3.679 0.550 1.180 1.642 0.345 1.385 RESID 63 (R): -1.964 0.198 2.255 0.630 -0.393 -0.112 RESID 64 (K): 5.342 -0.133 0.627 0.958 -0.519 0.565 RESID 65 (N): -0.356 -0.100 -1.465 1.114 0.268 -0.504 RESID 66 (G): -1.799 ----- -0.528 0.353 ----- 0.083 RESID 67 (Y): -0.706 0.302 0.225 -2.249 -0.505 0.534 RESID 68 (R): 0.286 -0.116 0.298 0.140 -1.252 0.084 RESID 69 (L): 2.377 0.132 0.240 -0.477 0.131 -0.261 RESID 70 (T): -5.300 0.223 -1.328 -1.672 2.067 0.315 RESID 71 (L): -2.763 -0.011 0.696 -0.104 -0.192 -0.033 RESID 72 (R): -1.771 -0.209 1.004 -0.433 -0.045 -0.087 RESID 73 (E): -1.254 -0.114 -0.318 0.074 0.846 -0.181 RESID 74 (L): -1.658 -0.250 -0.578 -0.098 0.504 0.044 RESID 75 (Y): -3.947 -0.291 -0.652 -0.001 1.695 0.526 RESID 76 (A): -1.609 -0.198 0.572 0.824 -1.184 0.004 RESID 77 (A): -3.015 ----- -0.742 -0.042 -0.720 -1.246 RESID 78 (P): ----- 0.120 ----- -1.180 -1.221 ----- RESID 79 (T): -0.639 -0.566 -1.509 -1.028 -0.494 0.352 RESID 80 (L): -0.015 -0.272 0.929 1.467 0.456 1.028 RESID 81 (A): -2.495 0.190 2.001 -0.356 0.382 0.523 RESID 82 (A): 0.589 -0.155 1.959 0.289 0.609 0.761 RESID 83 (W): 3.992 0.325 -0.062 0.440 -0.166 1.300 RESID 84 (N): 1.188 0.293 -0.493 1.331 1.333 0.798 RESID 85 (Q): -2.741 0.000 0.923 0.077 -1.014 -0.330 RESID 86 (L): 4.010 0.043 0.468 0.936 0.513 -0.068 RESID 87 (M): 0.683 -0.479 0.229 -0.136 1.306 0.673 RESID 88 (L): 3.185 -0.809 0.350 -0.252 -0.418 0.128 RESID 89 (S): -2.214 -0.274 -0.695 -1.300 1.066 -0.021 RESID 90 (R): 1.672 0.375 -0.224 -3.354 -1.615 0.091 RESID 91 (S): 7.842 ----- 1.149 -4.233 2.784 -0.448 RESID 92 (P): ----- -0.297 ----- 1.571 -0.820 ----- DATA CS_STAT_INFO N RMS: 2.354 ppm Count: 71 Average Difference: 0.048 +/- 2.370 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 75 Average Difference: 0.025 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 1.027 ppm Count: 71 Average Difference: -0.138 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 1.084 ppm Count: 74 Average Difference: -0.119 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 0.872 ppm Count: 72 Average Difference: 0.028 +/- 0.877 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 71 Average Difference: -0.113 +/- 0.515 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.857 119.857 117.963 1.894 RESID 15 (N): HA 4.719 4.719 4.874 -0.155 RESID 15 (N): C 175.735 175.735 174.310 1.425 RESID 15 (N): CA 53.556 53.556 52.894 0.662 RESID 15 (N): CB 38.731 38.731 40.034 -1.303 RESID 15 (N): H 8.425 8.425 8.440 -0.015 RESID 16 (R): N 122.030 122.030 118.116 3.914 RESID 16 (R): HA 4.211 4.211 3.766 0.445 RESID 16 (R): C 176.669 176.669 177.033 -0.364 RESID 16 (R): CA 57.735 57.735 58.067 -0.332 RESID 16 (R): CB 30.224 30.224 29.087 1.137 RESID 16 (R): H 8.347 8.347 8.146 0.201 RESID 17 (H): N 118.590 118.590 119.775 -1.185 RESID 17 (H): HA 4.563 4.563 4.396 0.167 RESID 17 (H): C 176.284 176.284 177.167 -0.883 RESID 17 (H): CA 58.394 58.394 59.345 -0.951 RESID 17 (H): CB 30.362 30.362 29.713 0.649 RESID 17 (H): H 8.395 8.395 8.343 0.052 RESID 18 (A): N 122.047 122.047 122.006 0.041 RESID 18 (A): HA 4.182 4.182 4.354 -0.172 RESID 18 (A): C 180.003 180.003 178.593 1.410 RESID 18 (A): CA 54.294 54.294 54.082 0.212 RESID 18 (A): CB 18.849 18.849 17.962 0.887 RESID 18 (A): H 8.436 8.436 8.132 0.304 RESID 19 (A): N 122.607 122.607 121.242 1.365 RESID 19 (A): HA 4.275 4.275 4.229 0.046 RESID 19 (A): C 180.295 180.295 179.253 1.042 RESID 19 (A): CA 55.040 55.040 54.483 0.557 RESID 19 (A): CB 18.267 18.267 18.798 -0.531 RESID 19 (A): H 8.402 8.402 8.208 0.194 RESID 20 (D): N 118.796 118.796 119.196 -0.400 RESID 20 (D): HA 4.837 4.837 4.631 0.206 RESID 20 (D): C 177.313 177.313 177.386 -0.073 RESID 20 (D): CA 56.725 56.725 56.123 0.602 RESID 20 (D): CB 40.189 40.189 40.886 -0.697 RESID 20 (D): H 8.317 8.317 8.132 0.185 RESID 21 (Y): N 120.958 120.958 121.154 -0.196 RESID 21 (Y): HA 4.058 4.058 4.324 -0.266 RESID 21 (Y): C 176.282 176.282 177.360 -1.078 RESID 21 (Y): CA 61.892 61.892 61.379 0.513 RESID 21 (Y): CB 38.655 38.655 38.436 0.219 RESID 21 (Y): H 8.679 8.679 7.626 1.053 RESID 22 (Q): N 117.715 117.715 118.539 -0.824 RESID 22 (Q): HA 3.826 3.826 4.018 -0.192 RESID 22 (Q): C 178.197 178.197 178.177 0.020 RESID 22 (Q): CA 59.110 59.110 59.515 -0.405 RESID 22 (Q): CB 27.430 27.430 27.811 -0.382 RESID 22 (Q): H 8.236 8.236 7.988 0.248 RESID 23 (Q): N 118.526 118.526 117.846 0.680 RESID 23 (Q): HA 4.100 4.100 4.148 -0.048 RESID 23 (Q): C 177.521 177.521 178.895 -1.374 RESID 23 (Q): CA 58.915 58.915 58.346 0.569 RESID 23 (Q): CB 29.032 29.032 28.021 1.011 RESID 23 (Q): H 8.003 8.003 7.750 0.253 RESID 24 (L): N 121.914 121.914 122.430 -0.516 RESID 24 (L): HA 3.444 3.444 3.870 -0.426 RESID 24 (L): C 176.882 176.882 178.386 -1.504 RESID 24 (L): CA 58.115 58.115 58.059 0.056 RESID 24 (L): CB 41.704 41.704 41.952 -0.248 RESID 24 (L): H 8.031 8.031 8.749 -0.718 RESID 25 (R): N 116.645 116.645 118.807 -2.162 RESID 25 (R): HA 3.395 3.395 3.650 -0.255 RESID 25 (R): C 177.469 177.469 178.168 -0.699 RESID 25 (R): CA 60.246 60.246 59.746 0.500 RESID 25 (R): CB 29.925 29.925 29.725 0.200 RESID 25 (R): H 7.981 7.981 8.319 -0.338 RESID 26 (E): N 115.943 115.943 118.888 -2.945 RESID 26 (E): HA 3.832 3.832 3.979 -0.147 RESID 26 (E): C 179.682 179.682 178.896 0.786 RESID 26 (E): CA 59.517 59.517 59.539 -0.022 RESID 26 (E): CB 29.439 29.439 29.593 -0.154 RESID 26 (E): H 8.160 8.160 8.381 -0.221 RESID 27 (R): N 118.766 118.766 119.526 -0.760 RESID 27 (R): HA 4.144 4.144 4.100 0.044 RESID 27 (R): C 179.241 179.241 178.705 0.536 RESID 27 (R): CA 58.855 58.855 58.922 -0.067 RESID 27 (R): CB 29.996 29.996 30.051 -0.055 RESID 27 (R): H 8.283 8.283 8.049 0.234 RESID 28 (L): N 122.077 122.077 120.990 1.087 RESID 28 (L): HA 4.106 4.106 4.147 -0.041 RESID 28 (L): C 178.766 178.766 179.076 -0.310 RESID 28 (L): CA 58.558 58.558 58.200 0.358 RESID 28 (L): CB 42.514 42.514 41.578 0.936 RESID 28 (L): H 8.389 8.389 8.362 0.027 RESID 29 (I): N 117.586 117.586 119.049 -1.463 RESID 29 (I): HA 3.339 3.339 3.526 -0.187 RESID 29 (I): C 177.927 177.927 178.234 -0.307 RESID 29 (I): CA 66.203 66.203 65.690 0.513 RESID 29 (I): CB 37.823 37.823 37.591 0.232 RESID 29 (I): H 7.914 7.914 7.937 -0.023 RESID 30 (Q): N 116.395 116.395 117.741 -1.346 RESID 30 (Q): HA 4.157 4.157 4.025 0.132 RESID 30 (Q): C 179.400 179.400 178.424 0.976 RESID 30 (Q): CA 58.410 58.410 58.610 -0.200 RESID 30 (Q): CB 28.804 28.804 28.756 0.048 RESID 30 (Q): H 7.287 7.287 7.468 -0.181 RESID 31 (E): N 120.336 120.336 119.469 0.867 RESID 31 (E): HA 4.023 4.023 4.080 -0.057 RESID 31 (E): C 178.395 178.395 178.927 -0.532 RESID 31 (E): CA 59.377 59.377 59.392 -0.015 RESID 31 (E): CB 30.436 30.436 30.123 0.313 RESID 31 (E): H 8.814 8.814 8.577 0.237 RESID 32 (L): N 115.139 115.139 116.448 -1.309 RESID 32 (L): HA 4.377 4.377 4.544 -0.167 RESID 32 (L): C 176.033 176.033 177.061 -1.028 RESID 32 (L): CA 54.101 54.101 54.855 -0.753 RESID 32 (L): CB 41.354 41.354 42.211 -0.857 RESID 32 (L): H 8.109 8.109 8.449 -0.340 RESID 33 (N): N 116.751 116.751 115.577 1.174 RESID 33 (N): HA 4.453 4.453 4.392 0.061 RESID 33 (N): C 174.288 174.288 174.315 -0.027 RESID 33 (N): CA 54.024 54.024 53.890 0.134 RESID 33 (N): CB 36.929 36.929 37.217 -0.288 RESID 33 (N): H 7.796 7.796 7.668 0.128 RESID 34 (L): N 117.139 117.139 118.563 -1.424 RESID 34 (L): HA 4.787 4.787 4.599 0.188 RESID 34 (L): C 176.521 176.521 175.844 0.677 RESID 34 (L): CA 53.079 53.079 54.355 -1.276 RESID 34 (L): CB 44.673 44.673 43.608 1.065 RESID 34 (L): H 7.728 7.728 8.047 -0.319 RESID 35 (T): N 110.751 110.751 108.371 2.380 RESID 35 (T): HA 4.803 4.803 4.808 -0.005 RESID 35 (T): C 174.438 174.438 174.466 -0.028 RESID 35 (T): CA 59.445 59.445 58.274 1.171 RESID 35 (T): CB 68.651 68.651 69.571 -0.920 RESID 35 (T): H 8.001 8.001 8.036 -0.035 RESID 36 (P): HA 4.077 4.077 4.165 -0.088 RESID 36 (P): CA 65.645 65.645 65.462 0.183 RESID 36 (P): CB 31.632 31.632 31.808 -0.176 RESID 37 (Q): N 112.874 112.874 114.848 -1.974 RESID 37 (Q): HA 4.105 4.105 4.360 -0.255 RESID 37 (Q): C 176.960 176.960 177.498 -0.538 RESID 37 (Q): CA 57.891 57.891 57.165 0.726 RESID 37 (Q): CB 27.902 27.902 27.853 0.049 RESID 37 (Q): H 8.005 8.005 8.496 -0.491 RESID 38 (Q): N 116.477 116.477 120.345 -3.868 RESID 38 (Q): HA 4.187 4.187 4.271 -0.084 RESID 38 (Q): C 175.508 175.508 176.287 -0.779 RESID 38 (Q): CA 56.398 56.398 56.741 -0.343 RESID 38 (Q): CB 31.126 31.126 29.374 1.752 RESID 38 (Q): H 7.663 7.663 7.615 0.048 RESID 39 (L): N 120.726 120.726 122.657 -1.931 RESID 39 (L): HA 4.371 4.371 4.379 -0.008 RESID 39 (L): C 174.277 174.277 175.077 -0.800 RESID 39 (L): CA 53.959 53.959 53.640 0.319 RESID 39 (L): CB 41.610 41.610 40.651 0.959 RESID 39 (L): H 7.286 7.286 7.563 -0.277 RESID 40 (H): N 124.680 124.680 123.333 1.347 RESID 40 (H): HA 4.808 4.808 4.530 0.278 RESID 40 (H): C 176.727 176.727 176.313 0.414 RESID 40 (H): CA 54.762 54.762 56.218 -1.456 RESID 40 (H): CB 31.521 31.521 32.171 -0.650 RESID 40 (H): H 8.158 8.158 7.872 0.286 RESID 41 (E): HA 4.029 4.029 3.796 0.233 RESID 42 (E): N 113.813 113.813 116.766 -2.953 RESID 42 (E): HA 4.547 4.547 4.336 0.211 RESID 42 (E): C 176.680 176.680 175.946 0.734 RESID 42 (E): CA 55.313 55.313 54.870 0.443 RESID 42 (E): CB 29.165 29.165 28.127 1.038 RESID 42 (E): H 8.808 8.808 7.847 0.961 RESID 43 (S): N 118.066 118.066 117.673 0.393 RESID 43 (S): HA 4.088 4.088 4.350 -0.262 RESID 43 (S): C 173.663 173.663 173.731 -0.068 RESID 43 (S): CA 60.156 60.156 59.012 1.144 RESID 43 (S): CB 62.827 62.827 63.746 -0.919 RESID 43 (S): H 7.485 7.485 7.603 -0.118 RESID 44 (N): N 123.218 123.218 123.877 -0.659 RESID 44 (N): HA 4.392 4.392 4.634 -0.242 RESID 44 (N): C 176.926 176.926 176.330 0.596 RESID 44 (N): CA 53.987 53.987 53.510 0.477 RESID 44 (N): CB 38.433 38.433 38.445 -0.012 RESID 44 (N): H 8.811 8.811 8.870 -0.059 RESID 45 (L): N 128.735 128.735 126.054 2.681 RESID 45 (L): HA 3.722 3.722 3.854 -0.132 RESID 45 (L): C 178.143 178.143 179.012 -0.869 RESID 45 (L): CA 57.149 57.149 57.431 -0.282 RESID 45 (L): CB 42.250 42.250 41.571 0.679 RESID 45 (L): H 9.385 9.385 8.614 0.771 RESID 46 (I): N 119.379 119.379 119.165 0.214 RESID 46 (I): HA 4.187 4.187 3.944 0.243 RESID 46 (I): C 180.926 180.926 178.373 2.553 RESID 46 (I): CA 63.814 63.814 64.924 -1.110 RESID 46 (I): CB 36.709 36.709 37.722 -1.013 RESID 46 (I): H 7.659 7.659 7.990 -0.331 RESID 47 (Q): N 121.737 121.737 119.448 2.289 RESID 47 (Q): HA 3.989 3.989 4.196 -0.207 RESID 47 (Q): C 177.739 177.739 176.226 1.513 RESID 47 (Q): CA 58.033 58.033 57.546 0.487 RESID 47 (Q): CB 27.985 27.985 28.872 -0.887 RESID 47 (Q): H 8.161 8.161 7.951 0.210 RESID 48 (A): N 117.777 117.777 120.309 -2.532 RESID 48 (A): HA 4.260 4.260 4.487 -0.227 RESID 48 (A): C 176.582 176.582 176.925 -0.343 RESID 48 (A): CA 52.710 52.710 51.871 0.839 RESID 48 (A): CB 18.601 18.601 19.630 -1.029 RESID 48 (A): H 7.448 7.448 7.351 0.097 RESID 49 (G): N 102.932 102.932 106.988 -4.056 RESID 49 (G): C 174.451 174.451 172.471 1.980 RESID 49 (G): CA 44.967 44.967 44.805 0.162 RESID 49 (G): H 7.445 7.445 7.602 -0.157 RESID 50 (L): N 123.058 123.058 121.097 1.961 RESID 50 (L): HA 4.257 4.257 4.919 -0.662 RESID 50 (L): C 173.460 173.460 174.662 -1.202 RESID 50 (L): CA 55.909 55.909 53.288 2.621 RESID 50 (L): CB 41.454 41.454 44.635 -3.181 RESID 50 (L): H 8.545 8.545 7.693 0.852 RESID 54 (R): N 121.407 121.407 122.720 -1.313 RESID 54 (R): HA 4.088 4.088 4.022 0.066 RESID 54 (R): C 179.647 179.647 178.154 1.493 RESID 54 (R): CA 59.615 59.615 59.542 0.073 RESID 54 (R): CB 30.633 30.633 30.845 -0.212 RESID 54 (R): H 8.412 8.412 8.906 -0.494 RESID 55 (L): N 121.118 121.118 120.815 0.303 RESID 55 (L): HA 4.332 4.332 4.367 -0.035 RESID 55 (L): C 178.416 178.416 178.626 -0.210 RESID 55 (L): CA 59.035 59.035 58.447 0.588 RESID 55 (L): CB 41.718 41.718 41.249 0.469 RESID 55 (L): H 9.050 9.050 8.476 0.574 RESID 56 (M): N 117.969 117.969 117.255 0.714 RESID 56 (M): HA 4.284 4.284 4.173 0.111 RESID 56 (M): C 178.301 178.301 178.044 0.257 RESID 56 (M): CA 57.927 57.927 58.951 -1.024 RESID 56 (M): CB 31.317 31.317 32.329 -1.012 RESID 56 (M): H 7.875 7.875 8.352 -0.477 RESID 57 (R): N 119.532 119.532 118.847 0.685 RESID 57 (R): HA 4.096 4.096 4.214 -0.118 RESID 57 (R): C 180.458 180.458 178.820 1.638 RESID 57 (R): CA 59.770 59.770 59.165 0.605 RESID 57 (R): CB 29.520 29.520 29.071 0.449 RESID 57 (R): H 7.609 7.609 8.343 -0.734 RESID 58 (W): N 121.820 121.820 121.801 0.019 RESID 58 (W): HA 4.465 4.465 4.397 0.068 RESID 58 (W): C 177.973 177.973 178.655 -0.682 RESID 58 (W): CA 61.063 61.063 61.003 0.060 RESID 58 (W): CB 28.348 28.348 29.529 -1.181 RESID 58 (W): H 8.207 8.207 8.342 -0.135 RESID 59 (L): N 121.654 121.654 120.418 1.236 RESID 59 (L): HA 4.274 4.274 4.102 0.172 RESID 59 (L): C 178.823 178.823 178.826 -0.003 RESID 59 (L): CA 59.044 59.044 58.220 0.824 RESID 59 (L): CB 40.851 40.851 41.063 -0.212 RESID 59 (L): H 8.599 8.599 8.387 0.212 RESID 60 (H): N 116.952 116.952 118.653 -1.701 RESID 60 (H): HA 4.389 4.389 4.224 0.165 RESID 60 (H): C 177.635 177.635 177.145 0.490 RESID 60 (H): CA 59.755 59.755 60.489 -0.734 RESID 60 (H): CB 30.083 30.083 30.209 -0.126 RESID 60 (H): H 7.909 7.909 8.751 -0.842 RESID 61 (W): N 123.194 123.194 121.856 1.338 RESID 61 (W): HA 4.032 4.032 4.082 -0.050 RESID 61 (W): C 179.298 179.298 177.917 1.381 RESID 61 (W): CA 62.541 62.541 61.302 1.239 RESID 61 (W): CB 28.839 28.839 28.858 -0.019 RESID 61 (W): H 8.142 8.142 7.810 0.332 RESID 62 (F): N 120.038 120.038 116.708 3.330 RESID 62 (F): HA 4.205 4.205 3.795 0.410 RESID 62 (F): C 179.080 179.080 178.566 0.514 RESID 62 (F): CA 63.629 63.629 61.982 1.647 RESID 62 (F): CB 38.664 38.664 38.232 0.432 RESID 62 (F): H 9.447 9.447 8.538 0.909 RESID 63 (R): N 118.560 118.560 120.841 -2.281 RESID 63 (R): HA 4.258 4.258 4.329 -0.071 RESID 63 (R): C 181.328 181.328 179.161 2.167 RESID 63 (R): CA 59.257 59.257 58.428 0.829 RESID 63 (R): CB 29.697 29.697 30.054 -0.357 RESID 63 (R): H 8.665 8.665 8.818 -0.153 RESID 64 (K): N 122.759 122.759 118.302 4.457 RESID 64 (K): HA 4.019 4.019 4.138 -0.119 RESID 64 (K): C 177.595 177.595 176.784 0.811 RESID 64 (K): CA 58.651 58.651 57.808 0.843 RESID 64 (K): CB 31.510 31.510 32.194 -0.684 RESID 64 (K): H 8.690 8.690 8.054 0.636 RESID 65 (N): N 115.681 115.681 116.183 -0.502 RESID 65 (N): HA 4.532 4.532 4.751 -0.219 RESID 65 (N): C 173.405 173.405 174.750 -1.345 RESID 65 (N): CA 53.685 53.685 51.805 1.880 RESID 65 (N): CB 39.038 39.038 38.967 0.071 RESID 65 (N): H 7.246 7.246 7.565 -0.319 RESID 66 (G): N 105.186 105.186 105.935 -0.749 RESID 66 (G): C 173.869 173.869 174.112 -0.243 RESID 66 (G): CA 45.539 45.539 44.993 0.546 RESID 66 (G): H 7.603 7.603 7.522 0.081 RESID 67 (Y): N 119.699 119.699 120.520 -0.821 RESID 67 (Y): HA 4.542 4.542 4.301 0.241 RESID 67 (Y): C 175.838 175.838 176.698 -0.860 RESID 67 (Y): CA 57.858 57.858 57.825 0.033 RESID 67 (Y): CB 38.564 38.564 38.849 -0.285 RESID 67 (Y): H 8.248 8.248 8.250 -0.002 RESID 68 (R): N 125.588 125.588 125.535 0.053 RESID 68 (R): HA 4.389 4.389 4.374 0.015 RESID 68 (R): C 174.479 174.479 175.151 -0.672 RESID 68 (R): CA 55.649 55.649 55.641 0.008 RESID 68 (R): CB 28.357 28.357 28.224 0.133 RESID 68 (R): H 8.550 8.550 8.866 -0.316 RESID 69 (L): N 122.034 122.034 121.821 0.213 RESID 69 (L): HA 4.711 4.711 4.681 0.030 RESID 69 (L): C 175.630 175.630 176.239 -0.609 RESID 69 (L): CA 53.367 53.367 53.517 -0.151 RESID 69 (L): CB 44.286 44.286 44.711 -0.425 RESID 69 (L): H 7.421 7.421 7.972 -0.551 RESID 70 (T): N 109.789 109.789 117.128 -7.339 RESID 70 (T): HA 4.721 4.721 4.612 0.109 RESID 70 (T): C 174.636 174.636 175.065 -0.429 RESID 70 (T): CA 59.377 59.377 61.365 -1.988 RESID 70 (T): CB 72.180 72.180 69.990 2.190 RESID 70 (T): H 8.163 8.163 9.130 -0.967 RESID 71 (L): N 122.563 122.563 127.410 -4.847 RESID 71 (L): HA 3.885 3.885 4.065 -0.180 RESID 71 (L): C 178.632 178.632 178.009 0.623 RESID 71 (L): CA 58.196 58.196 57.937 0.259 RESID 71 (L): CB 41.940 41.940 42.361 -0.422 RESID 71 (L): H 8.825 8.825 8.827 -0.002 RESID 72 (R): N 115.949 115.949 118.147 -2.198 RESID 72 (R): HA 3.876 3.876 4.213 -0.337 RESID 72 (R): C 178.893 178.893 178.275 0.618 RESID 72 (R): CA 59.147 59.147 59.094 0.053 RESID 72 (R): CB 29.631 29.631 29.899 -0.268 RESID 72 (R): H 8.244 8.244 8.628 -0.384 RESID 73 (E): N 117.665 117.665 119.920 -2.255 RESID 73 (E): HA 3.951 3.951 4.032 -0.081 RESID 73 (E): C 178.762 178.762 179.033 -0.271 RESID 73 (E): CA 59.092 59.092 59.277 -0.185 RESID 73 (E): CB 29.739 29.739 29.314 0.425 RESID 73 (E): H 7.461 7.461 7.570 -0.109 RESID 74 (L): N 117.724 117.724 118.567 -0.843 RESID 74 (L): HA 3.898 3.898 4.271 -0.373 RESID 74 (L): C 179.355 179.355 179.509 -0.154 RESID 74 (L): CA 57.469 57.469 57.463 0.006 RESID 74 (L): CB 41.619 41.619 41.430 0.189 RESID 74 (L): H 7.413 7.413 7.516 -0.103 RESID 75 (Y): N 114.976 114.976 117.360 -2.384 RESID 75 (Y): HA 4.054 4.054 4.436 -0.382 RESID 75 (Y): C 176.656 176.656 176.600 0.056 RESID 75 (Y): CA 60.638 60.638 60.254 0.384 RESID 75 (Y): CB 39.688 39.688 37.969 1.719 RESID 75 (Y): H 8.086 8.086 7.704 0.382 RESID 76 (A): N 119.116 119.116 120.819 -1.703 RESID 76 (A): HA 4.052 4.052 4.404 -0.352 RESID 76 (A): C 178.156 178.156 177.000 1.156 RESID 76 (A): CA 54.468 54.468 52.978 1.490 RESID 76 (A): CB 18.535 18.535 19.978 -1.443 RESID 76 (A): H 7.776 7.776 7.571 0.205 RESID 77 (A): N 116.862 116.862 121.098 -4.236 RESID 77 (A): C 173.737 173.737 174.380 -0.643 RESID 77 (A): CA 49.713 49.713 49.953 -0.240 RESID 77 (A): CB 19.226 19.226 19.898 -0.672 RESID 77 (A): H 6.706 6.706 7.876 -1.170 RESID 78 (P): HA 5.018 5.018 4.732 0.286 RESID 78 (P): CA 61.523 61.523 62.240 -0.717 RESID 78 (P): CB 28.845 28.845 30.011 -1.166 RESID 79 (T): N 111.947 111.947 111.870 0.077 RESID 79 (T): HA 4.396 4.396 4.505 -0.109 RESID 79 (T): C 173.000 173.000 174.550 -1.550 RESID 79 (T): CA 58.059 58.059 59.177 -1.118 RESID 79 (T): CB 72.247 72.247 72.574 -0.327 RESID 79 (T): H 7.664 7.664 6.968 0.696 RESID 80 (L): N 123.227 123.227 122.044 1.183 RESID 80 (L): HA 3.747 3.747 4.058 -0.311 RESID 80 (L): C 179.028 179.028 178.252 0.776 RESID 80 (L): CA 58.209 58.209 57.553 0.656 RESID 80 (L): CB 41.579 41.579 41.845 -0.266 RESID 80 (L): H 9.609 9.609 8.974 0.635 RESID 81 (A): N 119.663 119.663 121.024 -1.361 RESID 81 (A): HA 4.141 4.141 4.137 0.004 RESID 81 (A): C 181.038 181.038 178.908 2.130 RESID 81 (A): CA 54.876 54.876 54.787 0.089 RESID 81 (A): CB 18.428 18.428 18.236 0.192 RESID 81 (A): H 8.831 8.831 9.186 -0.355 RESID 82 (A): N 122.181 122.181 122.345 -0.164 RESID 82 (A): HA 4.225 4.225 4.168 0.057 RESID 82 (A): C 181.868 181.868 179.606 2.262 RESID 82 (A): CA 54.808 54.808 54.961 -0.153 RESID 82 (A): CB 19.088 19.088 18.283 0.805 RESID 82 (A): H 8.272 8.272 7.681 0.591 RESID 83 (W): N 123.399 123.399 118.688 4.711 RESID 83 (W): HA 4.543 4.543 4.256 0.287 RESID 83 (W): C 178.633 178.633 178.950 -0.317 RESID 83 (W): CA 59.562 59.562 59.409 0.153 RESID 83 (W): CB 28.301 28.301 28.420 -0.119 RESID 83 (W): H 9.378 9.378 8.304 1.074 RESID 84 (N): N 118.250 118.250 117.750 0.500 RESID 84 (N): HA 4.616 4.616 4.475 0.141 RESID 84 (N): C 177.231 177.231 177.898 -0.667 RESID 84 (N): CA 57.096 57.096 56.428 0.667 RESID 84 (N): CB 39.229 39.229 38.039 1.190 RESID 84 (N): H 9.136 9.136 8.443 0.693 RESID 85 (Q): N 116.261 116.261 119.960 -3.699 RESID 85 (Q): HA 4.011 4.011 4.089 -0.078 RESID 85 (Q): C 179.455 179.455 178.447 1.008 RESID 85 (Q): CA 58.748 58.748 59.162 -0.414 RESID 85 (Q): CB 27.840 27.840 28.511 -0.670 RESID 85 (Q): H 7.511 7.511 8.086 -0.575 RESID 86 (L): N 121.554 121.554 116.744 4.810 RESID 86 (L): HA 4.041 4.041 4.067 -0.026 RESID 86 (L): C 179.171 179.171 178.849 0.322 RESID 86 (L): CA 57.804 57.804 56.936 0.868 RESID 86 (L): CB 41.915 41.915 41.495 0.420 RESID 86 (L): H 8.172 8.172 8.290 -0.118 RESID 87 (M): N 117.874 117.874 116.947 0.927 RESID 87 (M): HA 3.752 3.752 4.333 -0.581 RESID 87 (M): C 178.221 178.221 178.752 -0.531 RESID 87 (M): CA 59.481 59.481 58.663 0.817 RESID 87 (M): CB 34.875 34.875 33.201 1.674 RESID 87 (M): H 8.197 8.197 7.462 0.735 RESID 88 (L): N 117.598 117.598 122.624 -5.026 RESID 88 (L): HA 4.054 4.054 4.226 -0.172 RESID 88 (L): C 179.237 179.237 178.670 0.567 RESID 88 (L): CA 57.076 57.076 58.024 -0.948 RESID 88 (L): CB 42.395 42.395 41.855 0.540 RESID 88 (L): H 7.902 7.902 8.709 -0.807 RESID 89 (S): N 113.195 113.195 114.146 -0.951 RESID 89 (S): HA 4.038 4.038 4.366 -0.328 RESID 89 (S): C 175.090 175.090 175.292 -0.202 RESID 89 (S): CA 59.901 59.901 60.330 -0.429 RESID 89 (S): CB 63.834 63.834 62.687 1.147 RESID 89 (S): H 7.958 7.958 8.441 -0.483 RESID 90 (R): N 122.031 122.031 118.580 3.451 RESID 90 (R): HA 4.701 4.701 4.428 0.273 RESID 90 (R): C 175.695 175.695 175.318 0.377 RESID 90 (R): CA 53.905 53.905 54.648 -0.743 RESID 90 (R): CB 29.631 29.631 30.696 -1.065 RESID 90 (R): H 7.923 7.923 7.695 0.228 RESID 91 (S): N 117.191 117.191 115.848 1.343 RESID 91 (S): C 172.914 172.914 172.695 0.219 RESID 91 (S): CA 57.104 57.104 55.468 1.636 RESID 91 (S): CB 63.437 63.437 63.915 -0.478 RESID 91 (S): H 7.752 7.752 7.600 0.152 RESID 92 (P): HA 4.420 4.420 4.462 -0.042 RESID 92 (P): CA 63.414 63.414 63.218 0.196 RESID 92 (P): CB 31.895 31.895 31.673 0.222 N HA C CA CB H RESID 16 (R): 3.914 0.445 -0.364 -0.332 1.137 0.201 RESID 17 (H): -1.185 0.167 -0.883 -0.951 0.649 0.052 RESID 18 (A): 0.041 -0.172 1.410 0.212 0.887 0.304 RESID 19 (A): 1.365 0.046 1.042 0.557 -0.531 0.194 RESID 20 (D): -0.400 0.206 -0.073 0.602 -0.697 0.185 RESID 21 (Y): -0.196 -0.266 -1.078 0.513 0.219 1.053 RESID 22 (Q): -0.824 -0.192 0.020 -0.405 -0.382 0.248 RESID 23 (Q): 0.680 -0.048 -1.374 0.569 1.011 0.253 RESID 24 (L): -0.516 -0.426 -1.504 0.056 -0.248 -0.718 RESID 25 (R): -2.162 -0.255 -0.699 0.500 0.200 -0.338 RESID 26 (E): -2.945 -0.147 0.786 -0.022 -0.154 -0.221 RESID 27 (R): -0.760 0.044 0.536 -0.067 -0.055 0.234 RESID 28 (L): 1.087 -0.041 -0.310 0.358 0.936 0.027 RESID 29 (I): -1.463 -0.187 -0.307 0.513 0.232 -0.023 RESID 30 (Q): -1.346 0.132 0.976 -0.200 0.048 -0.181 RESID 31 (E): 0.867 -0.057 -0.532 -0.015 0.313 0.237 RESID 32 (L): -1.309 -0.167 -1.028 -0.753 -0.857 -0.340 RESID 33 (N): 1.174 0.061 -0.027 0.134 -0.288 0.128 RESID 34 (L): -1.424 0.188 0.677 -1.276 1.065 -0.319 RESID 35 (T): 2.380 -0.005 -0.028 1.171 -0.920 -0.035 RESID 36 (P): ----- -0.088 ----- 0.183 -0.176 ----- RESID 37 (Q): -1.974 -0.255 -0.538 0.726 0.049 -0.491 RESID 38 (Q): -3.868 -0.084 -0.779 -0.343 1.752 0.048 RESID 39 (L): -1.931 -0.008 -0.800 0.319 0.959 -0.277 RESID 40 (H): 1.347 0.278 0.414 -1.456 -0.650 0.286 RESID 41 (E): ----- 0.233 ----- ----- ----- ----- RESID 42 (E): -2.953 0.211 0.734 0.443 1.038 0.961 RESID 43 (S): 0.393 -0.262 -0.068 1.144 -0.919 -0.118 RESID 44 (N): -0.659 -0.242 0.596 0.477 -0.012 -0.059 RESID 45 (L): 2.681 -0.132 -0.869 -0.282 0.679 0.771 RESID 46 (I): 0.214 0.243 2.553 -1.110 -1.013 -0.331 RESID 47 (Q): 2.289 -0.207 1.513 0.487 -0.887 0.210 RESID 48 (A): -2.532 -0.227 -0.343 0.839 -1.029 0.097 RESID 49 (G): -4.056 ----- 1.980 0.162 ----- -0.157 RESID 50 (L): 1.961 -0.662 -1.202 2.621 -3.181 0.852 RESID 54 (R): -1.313 0.066 1.493 0.073 -0.212 -0.494 RESID 55 (L): 0.303 -0.035 -0.210 0.588 0.469 0.574 RESID 56 (M): 0.714 0.111 0.257 -1.024 -1.012 -0.477 RESID 57 (R): 0.685 -0.118 1.638 0.605 0.449 -0.734 RESID 58 (W): 0.019 0.068 -0.682 0.060 -1.181 -0.135 RESID 59 (L): 1.236 0.172 -0.003 0.824 -0.212 0.212 RESID 60 (H): -1.701 0.165 0.490 -0.734 -0.126 -0.842 RESID 61 (W): 1.338 -0.050 1.381 1.239 -0.019 0.332 RESID 62 (F): 3.330 0.410 0.514 1.647 0.432 0.909 RESID 63 (R): -2.281 -0.071 2.167 0.829 -0.357 -0.153 RESID 64 (K): 4.457 -0.119 0.811 0.843 -0.684 0.636 RESID 65 (N): -0.502 -0.219 -1.345 1.880 0.071 -0.319 RESID 66 (G): -0.749 ----- -0.243 0.546 ----- 0.081 RESID 67 (Y): -0.821 0.241 -0.860 0.033 -0.285 -0.002 RESID 68 (R): 0.053 0.015 -0.672 0.008 0.133 -0.316 RESID 69 (L): 0.213 0.030 -0.609 -0.151 -0.425 -0.551 RESID 70 (T): -7.339 0.109 -0.429 -1.988 2.190 -0.967 RESID 71 (L): -4.847 -0.180 0.623 0.259 -0.422 -0.002 RESID 72 (R): -2.198 -0.337 0.618 0.053 -0.268 -0.384 RESID 73 (E): -2.255 -0.081 -0.271 -0.185 0.425 -0.109 RESID 74 (L): -0.843 -0.373 -0.154 0.006 0.189 -0.103 RESID 75 (Y): -2.384 -0.382 0.056 0.384 1.719 0.382 RESID 76 (A): -1.703 -0.352 1.156 1.490 -1.443 0.205 RESID 77 (A): -4.236 ----- -0.643 -0.240 -0.672 -1.170 RESID 78 (P): ----- 0.286 ----- -0.717 -1.166 ----- RESID 79 (T): 0.077 -0.109 -1.550 -1.118 -0.327 0.696 RESID 80 (L): 1.183 -0.311 0.776 0.656 -0.266 0.635 RESID 81 (A): -1.361 0.004 2.130 0.089 0.192 -0.355 RESID 82 (A): -0.164 0.057 2.262 -0.153 0.805 0.591 RESID 83 (W): 4.711 0.287 -0.317 0.153 -0.119 1.074 RESID 84 (N): 0.500 0.141 -0.667 0.667 1.190 0.693 RESID 85 (Q): -3.699 -0.078 1.008 -0.414 -0.670 -0.575 RESID 86 (L): 4.810 -0.026 0.322 0.868 0.420 -0.118 RESID 87 (M): 0.927 -0.581 -0.531 0.817 1.674 0.735 RESID 88 (L): -5.026 -0.172 0.567 -0.948 0.540 -0.807 RESID 89 (S): -0.951 -0.328 -0.202 -0.429 1.147 -0.483 RESID 90 (R): 3.451 0.273 0.377 -0.743 -1.065 0.228 RESID 91 (S): 1.343 ----- 0.219 1.636 -0.478 0.152 RESID 92 (P): ----- -0.042 ----- 0.196 0.222 ----- DATA CS_STAT_INFO N RMS: 2.349 ppm Count: 71 Average Difference: 0.355 +/- 2.338 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 75 Average Difference: 0.031 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.978 ppm Count: 71 Average Difference: -0.160 +/- 0.972 ppm DATA CS_STAT_INFO CA RMS: 0.810 ppm Count: 74 Average Difference: -0.184 +/- 0.794 ppm DATA CS_STAT_INFO CB RMS: 0.873 ppm Count: 72 Average Difference: 0.018 +/- 0.879 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 71 Average Difference: -0.025 +/- 0.490 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.857 119.857 118.588 1.269 RESID 15 (N): HA 4.719 4.719 4.897 -0.178 RESID 15 (N): C 175.735 175.735 175.254 0.481 RESID 15 (N): CA 53.556 53.556 52.771 0.785 RESID 15 (N): CB 38.731 38.731 38.844 -0.114 RESID 15 (N): H 8.425 8.425 8.537 -0.112 RESID 16 (R): N 122.030 122.030 117.273 4.757 RESID 16 (R): HA 4.211 4.211 4.001 0.210 RESID 16 (R): C 176.669 176.669 176.942 -0.273 RESID 16 (R): CA 57.735 57.735 57.215 0.520 RESID 16 (R): CB 30.224 30.224 29.274 0.950 RESID 16 (R): H 8.347 8.347 8.684 -0.337 RESID 17 (H): N 118.590 118.590 121.083 -2.493 RESID 17 (H): HA 4.563 4.563 4.417 0.146 RESID 17 (H): C 176.284 176.284 177.052 -0.768 RESID 17 (H): CA 58.394 58.394 59.311 -0.917 RESID 17 (H): CB 30.362 30.362 30.006 0.356 RESID 17 (H): H 8.395 8.395 9.195 -0.800 RESID 18 (A): N 122.047 122.047 121.338 0.709 RESID 18 (A): HA 4.182 4.182 4.267 -0.085 RESID 18 (A): C 180.003 180.003 178.688 1.315 RESID 18 (A): CA 54.294 54.294 54.362 -0.068 RESID 18 (A): CB 18.849 18.849 17.946 0.903 RESID 18 (A): H 8.436 8.436 8.849 -0.413 RESID 19 (A): N 122.607 122.607 121.961 0.646 RESID 19 (A): HA 4.275 4.275 4.144 0.132 RESID 19 (A): C 180.295 180.295 179.778 0.517 RESID 19 (A): CA 55.040 55.040 54.647 0.393 RESID 19 (A): CB 18.267 18.267 18.316 -0.049 RESID 19 (A): H 8.402 8.402 8.129 0.273 RESID 20 (D): N 118.796 118.796 120.168 -1.372 RESID 20 (D): HA 4.837 4.837 4.526 0.311 RESID 20 (D): C 177.313 177.313 178.045 -0.732 RESID 20 (D): CA 56.725 56.725 58.119 -1.394 RESID 20 (D): CB 40.189 40.189 40.796 -0.607 RESID 20 (D): H 8.317 8.317 8.613 -0.296 RESID 21 (Y): N 120.958 120.958 120.125 0.833 RESID 21 (Y): HA 4.058 4.058 4.271 -0.212 RESID 21 (Y): C 176.282 176.282 176.751 -0.469 RESID 21 (Y): CA 61.892 61.892 61.125 0.767 RESID 21 (Y): CB 38.655 38.655 38.305 0.350 RESID 21 (Y): H 8.679 8.679 8.084 0.595 RESID 22 (Q): N 117.715 117.715 117.877 -0.162 RESID 22 (Q): HA 3.826 3.826 3.583 0.243 RESID 22 (Q): C 178.197 178.197 178.266 -0.069 RESID 22 (Q): CA 59.110 59.110 58.498 0.612 RESID 22 (Q): CB 27.430 27.430 27.941 -0.510 RESID 22 (Q): H 8.236 8.236 7.899 0.337 RESID 23 (Q): N 118.526 118.526 118.825 -0.299 RESID 23 (Q): HA 4.100 4.100 4.180 -0.080 RESID 23 (Q): C 177.521 177.521 178.401 -0.880 RESID 23 (Q): CA 58.915 58.915 57.147 1.768 RESID 23 (Q): CB 29.032 29.032 28.297 0.734 RESID 23 (Q): H 8.003 8.003 7.829 0.174 RESID 24 (L): N 121.914 121.914 122.698 -0.784 RESID 24 (L): HA 3.444 3.444 3.322 0.122 RESID 24 (L): C 176.882 176.882 178.100 -1.218 RESID 24 (L): CA 58.115 58.115 57.839 0.276 RESID 24 (L): CB 41.704 41.704 41.655 0.049 RESID 24 (L): H 8.031 8.031 8.060 -0.029 RESID 25 (R): N 116.645 116.645 118.371 -1.726 RESID 25 (R): HA 3.395 3.395 3.726 -0.331 RESID 25 (R): C 177.469 177.469 178.376 -0.907 RESID 25 (R): CA 60.246 60.246 59.822 0.424 RESID 25 (R): CB 29.925 29.925 29.895 0.030 RESID 25 (R): H 7.981 7.981 8.207 -0.226 RESID 26 (E): N 115.943 115.943 119.600 -3.657 RESID 26 (E): HA 3.832 3.832 3.963 -0.131 RESID 26 (E): C 179.682 179.682 178.854 0.828 RESID 26 (E): CA 59.517 59.517 59.555 -0.038 RESID 26 (E): CB 29.439 29.439 29.582 -0.143 RESID 26 (E): H 8.160 8.160 7.717 0.443 RESID 27 (R): N 118.766 118.766 119.723 -0.957 RESID 27 (R): HA 4.144 4.144 4.173 -0.029 RESID 27 (R): C 179.241 179.241 178.870 0.371 RESID 27 (R): CA 58.855 58.855 57.739 1.115 RESID 27 (R): CB 29.996 29.996 29.795 0.201 RESID 27 (R): H 8.283 8.283 8.095 0.188 RESID 28 (L): N 122.077 122.077 119.740 2.337 RESID 28 (L): HA 4.106 4.106 3.998 0.108 RESID 28 (L): C 178.766 178.766 178.715 0.051 RESID 28 (L): CA 58.558 58.558 57.801 0.757 RESID 28 (L): CB 42.514 42.514 41.498 1.016 RESID 28 (L): H 8.389 8.389 8.187 0.202 RESID 29 (I): N 117.586 117.586 120.255 -2.669 RESID 29 (I): HA 3.339 3.339 3.532 -0.193 RESID 29 (I): C 177.927 177.927 177.886 0.041 RESID 29 (I): CA 66.203 66.203 65.895 0.308 RESID 29 (I): CB 37.823 37.823 37.684 0.139 RESID 29 (I): H 7.914 7.914 7.513 0.401 RESID 30 (Q): N 116.395 116.395 118.263 -1.868 RESID 30 (Q): HA 4.157 4.157 4.027 0.130 RESID 30 (Q): C 179.400 179.400 179.355 0.045 RESID 30 (Q): CA 58.410 58.410 58.839 -0.429 RESID 30 (Q): CB 28.804 28.804 28.691 0.113 RESID 30 (Q): H 7.287 7.287 7.821 -0.534 RESID 31 (E): N 120.336 120.336 121.549 -1.213 RESID 31 (E): HA 4.023 4.023 4.167 -0.144 RESID 31 (E): C 178.395 178.395 178.019 0.376 RESID 31 (E): CA 59.377 59.377 58.825 0.552 RESID 31 (E): CB 30.436 30.436 29.626 0.810 RESID 31 (E): H 8.814 8.814 8.572 0.242 RESID 32 (L): N 115.139 115.139 116.937 -1.798 RESID 32 (L): HA 4.377 4.377 4.538 -0.161 RESID 32 (L): C 176.033 176.033 176.457 -0.424 RESID 32 (L): CA 54.101 54.101 54.406 -0.305 RESID 32 (L): CB 41.354 41.354 42.113 -0.759 RESID 32 (L): H 8.109 8.109 7.713 0.396 RESID 33 (N): N 116.751 116.751 115.446 1.305 RESID 33 (N): HA 4.453 4.453 4.327 0.126 RESID 33 (N): C 174.288 174.288 174.685 -0.397 RESID 33 (N): CA 54.024 54.024 53.871 0.153 RESID 33 (N): CB 36.929 36.929 37.776 -0.847 RESID 33 (N): H 7.796 7.796 7.665 0.131 RESID 34 (L): N 117.139 117.139 116.170 0.969 RESID 34 (L): HA 4.787 4.787 4.774 0.013 RESID 34 (L): C 176.521 176.521 176.283 0.238 RESID 34 (L): CA 53.079 53.079 53.674 -0.595 RESID 34 (L): CB 44.673 44.673 44.824 -0.151 RESID 34 (L): H 7.728 7.728 8.400 -0.672 RESID 35 (T): N 110.751 110.751 109.446 1.305 RESID 35 (T): HA 4.803 4.803 4.794 0.009 RESID 35 (T): C 174.438 174.438 173.722 0.716 RESID 35 (T): CA 59.445 59.445 58.710 0.735 RESID 35 (T): CB 68.651 68.651 69.450 -0.798 RESID 35 (T): H 8.001 8.001 7.866 0.135 RESID 36 (P): HA 4.077 4.077 4.209 -0.132 RESID 36 (P): CA 65.645 65.645 65.619 0.026 RESID 36 (P): CB 31.632 31.632 31.719 -0.087 RESID 37 (Q): N 112.874 112.874 114.126 -1.252 RESID 37 (Q): HA 4.105 4.105 4.226 -0.121 RESID 37 (Q): C 176.960 176.960 176.877 0.083 RESID 37 (Q): CA 57.891 57.891 57.569 0.322 RESID 37 (Q): CB 27.902 27.902 27.573 0.329 RESID 37 (Q): H 8.005 8.005 8.559 -0.554 RESID 38 (Q): N 116.477 116.477 116.909 -0.432 RESID 38 (Q): HA 4.187 4.187 4.347 -0.160 RESID 38 (Q): C 175.508 175.508 176.045 -0.537 RESID 38 (Q): CA 56.398 56.398 55.640 0.758 RESID 38 (Q): CB 31.126 31.126 29.819 1.307 RESID 38 (Q): H 7.663 7.663 7.669 -0.006 RESID 39 (L): N 120.726 120.726 121.450 -0.724 RESID 39 (L): HA 4.371 4.371 4.809 -0.438 RESID 39 (L): C 174.277 174.277 176.007 -1.730 RESID 39 (L): CA 53.959 53.959 53.736 0.223 RESID 39 (L): CB 41.610 41.610 42.606 -0.996 RESID 39 (L): H 7.286 7.286 7.268 0.018 RESID 40 (H): N 124.680 124.680 120.000 4.680 RESID 40 (H): HA 4.808 4.808 4.599 0.209 RESID 40 (H): C 176.727 176.727 175.951 0.776 RESID 40 (H): CA 54.762 54.762 54.461 0.301 RESID 40 (H): CB 31.521 31.521 31.024 0.497 RESID 40 (H): H 8.158 8.158 8.366 -0.208 RESID 41 (E): HA 4.029 4.029 4.063 -0.034 RESID 42 (E): N 113.813 113.813 117.572 -3.759 RESID 42 (E): HA 4.547 4.547 4.208 0.339 RESID 42 (E): C 176.680 176.680 175.882 0.798 RESID 42 (E): CA 55.313 55.313 55.794 -0.481 RESID 42 (E): CB 29.165 29.165 28.623 0.541 RESID 42 (E): H 8.808 8.808 8.163 0.645 RESID 43 (S): N 118.066 118.066 117.017 1.049 RESID 43 (S): HA 4.088 4.088 3.796 0.292 RESID 43 (S): C 173.663 173.663 173.833 -0.170 RESID 43 (S): CA 60.156 60.156 59.539 0.617 RESID 43 (S): CB 62.827 62.827 63.269 -0.442 RESID 43 (S): H 7.485 7.485 7.004 0.481 RESID 44 (N): N 123.218 123.218 124.018 -0.800 RESID 44 (N): HA 4.392 4.392 4.863 -0.471 RESID 44 (N): C 176.926 176.926 176.471 0.455 RESID 44 (N): CA 53.987 53.987 53.084 0.903 RESID 44 (N): CB 38.433 38.433 38.592 -0.159 RESID 44 (N): H 8.811 8.811 8.494 0.317 RESID 45 (L): N 128.735 128.735 125.921 2.814 RESID 45 (L): HA 3.722 3.722 3.935 -0.213 RESID 45 (L): C 178.143 178.143 178.366 -0.223 RESID 45 (L): CA 57.149 57.149 57.656 -0.506 RESID 45 (L): CB 42.250 42.250 41.808 0.442 RESID 45 (L): H 9.385 9.385 8.546 0.839 RESID 46 (I): N 119.379 119.379 118.465 0.914 RESID 46 (I): HA 4.187 4.187 4.198 -0.011 RESID 46 (I): C 180.926 180.926 179.067 1.859 RESID 46 (I): CA 63.814 63.814 64.654 -0.840 RESID 46 (I): CB 36.709 36.709 37.882 -1.173 RESID 46 (I): H 7.659 7.659 7.864 -0.205 RESID 47 (Q): N 121.737 121.737 118.970 2.767 RESID 47 (Q): HA 3.989 3.989 4.211 -0.222 RESID 47 (Q): C 177.739 177.739 176.304 1.435 RESID 47 (Q): CA 58.033 58.033 57.518 0.515 RESID 47 (Q): CB 27.985 27.985 28.935 -0.950 RESID 47 (Q): H 8.161 8.161 7.945 0.216 RESID 48 (A): N 117.777 117.777 121.251 -3.474 RESID 48 (A): HA 4.260 4.260 4.489 -0.229 RESID 48 (A): C 176.582 176.582 177.682 -1.100 RESID 48 (A): CA 52.710 52.710 52.608 0.102 RESID 48 (A): CB 18.601 18.601 20.634 -2.034 RESID 48 (A): H 7.448 7.448 7.192 0.256 RESID 49 (G): N 102.932 102.932 106.323 -3.391 RESID 49 (G): C 174.451 174.451 172.008 2.443 RESID 49 (G): CA 44.967 44.967 45.621 -0.654 RESID 49 (G): H 7.445 7.445 8.335 -0.890 RESID 50 (L): N 123.058 123.058 122.737 0.321 RESID 50 (L): HA 4.257 4.257 4.839 -0.582 RESID 50 (L): C 173.460 173.460 175.287 -1.827 RESID 50 (L): CA 55.909 55.909 53.887 2.022 RESID 50 (L): CB 41.454 41.454 44.897 -3.442 RESID 50 (L): H 8.545 8.545 7.341 1.204 RESID 54 (R): N 121.407 121.407 121.572 -0.165 RESID 54 (R): HA 4.088 4.088 3.940 0.148 RESID 54 (R): C 179.647 179.647 178.177 1.470 RESID 54 (R): CA 59.615 59.615 59.319 0.296 RESID 54 (R): CB 30.633 30.633 30.724 -0.091 RESID 54 (R): H 8.412 8.412 8.879 -0.467 RESID 55 (L): N 121.118 121.118 120.773 0.345 RESID 55 (L): HA 4.332 4.332 4.573 -0.241 RESID 55 (L): C 178.416 178.416 178.271 0.145 RESID 55 (L): CA 59.035 59.035 58.465 0.570 RESID 55 (L): CB 41.718 41.718 42.256 -0.538 RESID 55 (L): H 9.050 9.050 8.272 0.778 RESID 56 (M): N 117.969 117.969 117.886 0.083 RESID 56 (M): HA 4.284 4.284 4.137 0.147 RESID 56 (M): C 178.301 178.301 178.602 -0.301 RESID 56 (M): CA 57.927 57.927 58.812 -0.885 RESID 56 (M): CB 31.317 31.317 32.244 -0.927 RESID 56 (M): H 7.875 7.875 8.373 -0.498 RESID 57 (R): N 119.532 119.532 120.355 -0.823 RESID 57 (R): HA 4.096 4.096 4.206 -0.110 RESID 57 (R): C 180.458 180.458 178.450 2.008 RESID 57 (R): CA 59.770 59.770 58.939 0.831 RESID 57 (R): CB 29.520 29.520 29.181 0.339 RESID 57 (R): H 7.609 7.609 8.103 -0.494 RESID 58 (W): N 121.820 121.820 120.487 1.333 RESID 58 (W): HA 4.465 4.465 4.486 -0.021 RESID 58 (W): C 177.973 177.973 178.583 -0.610 RESID 58 (W): CA 61.063 61.063 59.566 1.496 RESID 58 (W): CB 28.348 28.348 29.580 -1.232 RESID 58 (W): H 8.207 8.207 7.933 0.274 RESID 59 (L): N 121.654 121.654 121.207 0.447 RESID 59 (L): HA 4.274 4.274 4.162 0.112 RESID 59 (L): C 178.823 178.823 178.595 0.228 RESID 59 (L): CA 59.044 59.044 57.689 1.355 RESID 59 (L): CB 40.851 40.851 41.003 -0.152 RESID 59 (L): H 8.599 8.599 8.276 0.323 RESID 60 (H): N 116.952 116.952 118.242 -1.290 RESID 60 (H): HA 4.389 4.389 4.269 0.120 RESID 60 (H): C 177.635 177.635 177.437 0.198 RESID 60 (H): CA 59.755 59.755 61.233 -1.478 RESID 60 (H): CB 30.083 30.083 29.536 0.547 RESID 60 (H): H 7.909 7.909 8.241 -0.332 RESID 61 (W): N 123.194 123.194 122.456 0.738 RESID 61 (W): HA 4.032 4.032 4.249 -0.217 RESID 61 (W): C 179.298 179.298 177.949 1.349 RESID 61 (W): CA 62.541 62.541 61.417 1.124 RESID 61 (W): CB 28.839 28.839 29.075 -0.236 RESID 61 (W): H 8.142 8.142 7.970 0.172 RESID 62 (F): N 120.038 120.038 117.267 2.771 RESID 62 (F): HA 4.205 4.205 3.657 0.548 RESID 62 (F): C 179.080 179.080 178.179 0.901 RESID 62 (F): CA 63.629 63.629 62.025 1.604 RESID 62 (F): CB 38.664 38.664 38.274 0.390 RESID 62 (F): H 9.447 9.447 8.526 0.921 RESID 63 (R): N 118.560 118.560 120.699 -2.139 RESID 63 (R): HA 4.258 4.258 4.364 -0.106 RESID 63 (R): C 181.328 181.328 179.239 2.089 RESID 63 (R): CA 59.257 59.257 58.584 0.673 RESID 63 (R): CB 29.697 29.697 29.941 -0.244 RESID 63 (R): H 8.665 8.665 8.841 -0.176 RESID 64 (K): N 122.759 122.759 118.707 4.052 RESID 64 (K): HA 4.019 4.019 4.174 -0.155 RESID 64 (K): C 177.595 177.595 177.368 0.227 RESID 64 (K): CA 58.651 58.651 58.505 0.146 RESID 64 (K): CB 31.510 31.510 32.395 -0.885 RESID 64 (K): H 8.690 8.690 8.029 0.661 RESID 65 (N): N 115.681 115.681 115.445 0.236 RESID 65 (N): HA 4.532 4.532 4.836 -0.304 RESID 65 (N): C 173.405 173.405 175.029 -1.624 RESID 65 (N): CA 53.685 53.685 52.071 1.614 RESID 65 (N): CB 39.038 39.038 38.754 0.284 RESID 65 (N): H 7.246 7.246 7.722 -0.476 RESID 66 (G): N 105.186 105.186 105.600 -0.414 RESID 66 (G): C 173.869 173.869 173.756 0.113 RESID 66 (G): CA 45.539 45.539 44.968 0.571 RESID 66 (G): H 7.603 7.603 7.884 -0.281 RESID 67 (Y): N 119.699 119.699 121.088 -1.389 RESID 67 (Y): HA 4.542 4.542 4.422 0.120 RESID 67 (Y): C 175.838 175.838 176.078 -0.240 RESID 67 (Y): CA 57.858 57.858 58.343 -0.485 RESID 67 (Y): CB 38.564 38.564 38.463 0.101 RESID 67 (Y): H 8.248 8.248 8.142 0.106 RESID 68 (R): N 125.588 125.588 126.921 -1.333 RESID 68 (R): HA 4.389 4.389 4.436 -0.047 RESID 68 (R): C 174.479 174.479 174.877 -0.398 RESID 68 (R): CA 55.649 55.649 55.778 -0.129 RESID 68 (R): CB 28.357 28.357 28.614 -0.257 RESID 68 (R): H 8.550 8.550 8.913 -0.363 RESID 69 (L): N 122.034 122.034 122.969 -0.935 RESID 69 (L): HA 4.711 4.711 5.022 -0.311 RESID 69 (L): C 175.630 175.630 176.289 -0.659 RESID 69 (L): CA 53.367 53.367 53.103 0.264 RESID 69 (L): CB 44.286 44.286 45.644 -1.358 RESID 69 (L): H 7.421 7.421 7.993 -0.572 RESID 70 (T): N 109.789 109.789 114.364 -4.575 RESID 70 (T): HA 4.721 4.721 4.549 0.172 RESID 70 (T): C 174.636 174.636 175.224 -0.588 RESID 70 (T): CA 59.377 59.377 60.273 -0.896 RESID 70 (T): CB 72.180 72.180 70.645 1.534 RESID 70 (T): H 8.163 8.163 9.298 -1.135 RESID 71 (L): N 122.563 122.563 122.794 -0.231 RESID 71 (L): HA 3.885 3.885 4.049 -0.164 RESID 71 (L): C 178.632 178.632 177.763 0.869 RESID 71 (L): CA 58.196 58.196 57.109 1.087 RESID 71 (L): CB 41.940 41.940 42.064 -0.124 RESID 71 (L): H 8.825 8.825 8.436 0.389 RESID 72 (R): N 115.949 115.949 118.801 -2.852 RESID 72 (R): HA 3.876 3.876 4.032 -0.156 RESID 72 (R): C 178.893 178.893 178.163 0.730 RESID 72 (R): CA 59.147 59.147 59.579 -0.432 RESID 72 (R): CB 29.631 29.631 29.796 -0.165 RESID 72 (R): H 8.244 8.244 7.794 0.450 RESID 73 (E): N 117.665 117.665 118.850 -1.185 RESID 73 (E): HA 3.951 3.951 4.036 -0.085 RESID 73 (E): C 178.762 178.762 179.250 -0.488 RESID 73 (E): CA 59.092 59.092 59.643 -0.551 RESID 73 (E): CB 29.739 29.739 28.826 0.913 RESID 73 (E): H 7.461 7.461 7.805 -0.344 RESID 74 (L): N 117.724 117.724 118.438 -0.714 RESID 74 (L): HA 3.898 3.898 4.136 -0.238 RESID 74 (L): C 179.355 179.355 179.618 -0.263 RESID 74 (L): CA 57.469 57.469 57.099 0.370 RESID 74 (L): CB 41.619 41.619 41.549 0.070 RESID 74 (L): H 7.413 7.413 7.290 0.123 RESID 75 (Y): N 114.976 114.976 117.656 -2.680 RESID 75 (Y): HA 4.054 4.054 4.406 -0.352 RESID 75 (Y): C 176.656 176.656 177.723 -1.067 RESID 75 (Y): CA 60.638 60.638 59.812 0.826 RESID 75 (Y): CB 39.688 39.688 37.716 1.972 RESID 75 (Y): H 8.086 8.086 7.520 0.566 RESID 76 (A): N 119.116 119.116 120.974 -1.858 RESID 76 (A): HA 4.052 4.052 4.254 -0.202 RESID 76 (A): C 178.156 178.156 177.407 0.749 RESID 76 (A): CA 54.468 54.468 53.612 0.856 RESID 76 (A): CB 18.535 18.535 19.596 -1.061 RESID 76 (A): H 7.776 7.776 7.615 0.161 RESID 77 (A): N 116.862 116.862 119.686 -2.824 RESID 77 (A): C 173.737 173.737 174.410 -0.673 RESID 77 (A): CA 49.713 49.713 50.305 -0.592 RESID 77 (A): CB 19.226 19.226 19.998 -0.772 RESID 77 (A): H 6.706 6.706 7.649 -0.943 RESID 78 (P): HA 5.018 5.018 4.970 0.048 RESID 78 (P): CA 61.523 61.523 62.756 -1.233 RESID 78 (P): CB 28.845 28.845 30.055 -1.210 RESID 79 (T): N 111.947 111.947 111.916 0.031 RESID 79 (T): HA 4.396 4.396 5.010 -0.614 RESID 79 (T): C 173.000 173.000 174.709 -1.709 RESID 79 (T): CA 58.059 58.059 58.987 -0.928 RESID 79 (T): CB 72.247 72.247 72.842 -0.595 RESID 79 (T): H 7.664 7.664 7.394 0.270 RESID 80 (L): N 123.227 123.227 122.959 0.268 RESID 80 (L): HA 3.747 3.747 3.931 -0.184 RESID 80 (L): C 179.028 179.028 177.985 1.043 RESID 80 (L): CA 58.209 58.209 57.739 0.470 RESID 80 (L): CB 41.579 41.579 41.760 -0.181 RESID 80 (L): H 9.609 9.609 8.860 0.749 RESID 81 (A): N 119.663 119.663 121.819 -2.156 RESID 81 (A): HA 4.141 4.141 3.875 0.266 RESID 81 (A): C 181.038 181.038 179.231 1.807 RESID 81 (A): CA 54.876 54.876 55.366 -0.490 RESID 81 (A): CB 18.428 18.428 17.828 0.600 RESID 81 (A): H 8.831 8.831 8.413 0.418 RESID 82 (A): N 122.181 122.181 121.878 0.303 RESID 82 (A): HA 4.225 4.225 4.178 0.047 RESID 82 (A): C 181.868 181.868 179.801 2.067 RESID 82 (A): CA 54.808 54.808 54.615 0.193 RESID 82 (A): CB 19.088 19.088 18.570 0.517 RESID 82 (A): H 8.272 8.272 7.754 0.518 RESID 83 (W): N 123.399 123.399 119.524 3.875 RESID 83 (W): HA 4.543 4.543 4.211 0.332 RESID 83 (W): C 178.633 178.633 178.669 -0.036 RESID 83 (W): CA 59.562 59.562 59.298 0.264 RESID 83 (W): CB 28.301 28.301 28.465 -0.164 RESID 83 (W): H 9.378 9.378 8.240 1.138 RESID 84 (N): N 118.250 118.250 117.364 0.886 RESID 84 (N): HA 4.616 4.616 4.298 0.318 RESID 84 (N): C 177.231 177.231 177.769 -0.538 RESID 84 (N): CA 57.096 57.096 55.838 1.258 RESID 84 (N): CB 39.229 39.229 37.858 1.371 RESID 84 (N): H 9.136 9.136 8.347 0.789 RESID 85 (Q): N 116.261 116.261 120.143 -3.882 RESID 85 (Q): HA 4.011 4.011 4.019 -0.008 RESID 85 (Q): C 179.455 179.455 178.766 0.689 RESID 85 (Q): CA 58.748 58.748 58.972 -0.224 RESID 85 (Q): CB 27.840 27.840 28.675 -0.835 RESID 85 (Q): H 7.511 7.511 8.001 -0.490 RESID 86 (L): N 121.554 121.554 117.657 3.897 RESID 86 (L): HA 4.041 4.041 4.027 0.014 RESID 86 (L): C 179.171 179.171 178.145 1.026 RESID 86 (L): CA 57.804 57.804 57.107 0.697 RESID 86 (L): CB 41.915 41.915 41.656 0.259 RESID 86 (L): H 8.172 8.172 8.462 -0.290 RESID 87 (M): N 117.874 117.874 116.321 1.553 RESID 87 (M): HA 3.752 3.752 4.343 -0.591 RESID 87 (M): C 178.221 178.221 178.367 -0.146 RESID 87 (M): CA 59.481 59.481 58.888 0.593 RESID 87 (M): CB 34.875 34.875 33.409 1.466 RESID 87 (M): H 8.197 8.197 7.173 1.024 RESID 88 (L): N 117.598 117.598 121.770 -4.172 RESID 88 (L): HA 4.054 4.054 4.347 -0.293 RESID 88 (L): C 179.237 179.237 179.070 0.167 RESID 88 (L): CA 57.076 57.076 57.761 -0.685 RESID 88 (L): CB 42.395 42.395 41.835 0.560 RESID 88 (L): H 7.902 7.902 7.940 -0.038 RESID 89 (S): N 113.195 113.195 116.625 -3.430 RESID 89 (S): HA 4.038 4.038 4.293 -0.255 RESID 89 (S): C 175.090 175.090 174.846 0.244 RESID 89 (S): CA 59.901 59.901 60.980 -1.079 RESID 89 (S): CB 63.834 63.834 63.004 0.830 RESID 89 (S): H 7.958 7.958 8.677 -0.719 RESID 90 (R): N 122.031 122.031 117.391 4.640 RESID 90 (R): HA 4.701 4.701 4.602 0.099 RESID 90 (R): C 175.695 175.695 175.360 0.335 RESID 90 (R): CA 53.905 53.905 55.602 -1.697 RESID 90 (R): CB 29.631 29.631 30.953 -1.322 RESID 90 (R): H 7.923 7.923 7.487 0.436 RESID 91 (S): N 117.191 117.191 116.952 0.239 RESID 91 (S): C 172.914 172.914 172.206 0.708 RESID 91 (S): CA 57.104 57.104 56.463 0.641 RESID 91 (S): CB 63.437 63.437 64.898 -1.461 RESID 91 (S): H 7.752 7.752 8.053 -0.301 RESID 92 (P): HA 4.420 4.420 4.752 -0.332 RESID 92 (P): CA 63.414 63.414 62.419 0.995 RESID 92 (P): CB 31.895 31.895 32.179 -0.284 N HA C CA CB H RESID 16 (R): 4.757 0.210 -0.273 0.520 0.950 -0.337 RESID 17 (H): -2.493 0.146 -0.768 -0.917 0.356 -0.800 RESID 18 (A): 0.709 -0.085 1.315 -0.068 0.903 -0.413 RESID 19 (A): 0.646 0.132 0.517 0.393 -0.049 0.273 RESID 20 (D): -1.372 0.311 -0.732 -1.394 -0.607 -0.296 RESID 21 (Y): 0.833 -0.212 -0.469 0.767 0.350 0.595 RESID 22 (Q): -0.162 0.243 -0.069 0.612 -0.510 0.337 RESID 23 (Q): -0.299 -0.080 -0.880 1.768 0.734 0.174 RESID 24 (L): -0.784 0.122 -1.218 0.276 0.049 -0.029 RESID 25 (R): -1.726 -0.331 -0.907 0.424 0.030 -0.226 RESID 26 (E): -3.657 -0.131 0.828 -0.038 -0.143 0.443 RESID 27 (R): -0.957 -0.029 0.371 1.115 0.201 0.188 RESID 28 (L): 2.337 0.108 0.051 0.757 1.016 0.202 RESID 29 (I): -2.669 -0.193 0.041 0.308 0.139 0.401 RESID 30 (Q): -1.868 0.130 0.045 -0.429 0.113 -0.534 RESID 31 (E): -1.213 -0.144 0.376 0.552 0.810 0.242 RESID 32 (L): -1.798 -0.161 -0.424 -0.305 -0.759 0.396 RESID 33 (N): 1.305 0.126 -0.397 0.153 -0.847 0.131 RESID 34 (L): 0.969 0.013 0.238 -0.595 -0.151 -0.672 RESID 35 (T): 1.305 0.009 0.716 0.735 -0.798 0.135 RESID 36 (P): ----- -0.132 ----- 0.026 -0.087 ----- RESID 37 (Q): -1.252 -0.121 0.083 0.322 0.329 -0.554 RESID 38 (Q): -0.432 -0.160 -0.537 0.758 1.307 -0.006 RESID 39 (L): -0.724 -0.438 -1.730 0.223 -0.996 0.018 RESID 40 (H): 4.680 0.209 0.776 0.301 0.497 -0.208 RESID 41 (E): ----- -0.034 ----- ----- ----- ----- RESID 42 (E): -3.759 0.339 0.798 -0.481 0.541 0.645 RESID 43 (S): 1.049 0.292 -0.170 0.617 -0.442 0.481 RESID 44 (N): -0.800 -0.471 0.455 0.903 -0.159 0.317 RESID 45 (L): 2.814 -0.213 -0.223 -0.506 0.442 0.839 RESID 46 (I): 0.914 -0.011 1.859 -0.840 -1.173 -0.205 RESID 47 (Q): 2.767 -0.222 1.435 0.515 -0.950 0.216 RESID 48 (A): -3.474 -0.229 -1.100 0.102 -2.034 0.256 RESID 49 (G): -3.391 ----- 2.443 -0.654 ----- -0.890 RESID 50 (L): 0.321 -0.582 -1.827 2.022 -3.442 1.204 RESID 54 (R): -0.165 0.148 1.470 0.296 -0.091 -0.467 RESID 55 (L): 0.345 -0.241 0.145 0.570 -0.538 0.778 RESID 56 (M): 0.083 0.147 -0.301 -0.885 -0.927 -0.498 RESID 57 (R): -0.823 -0.110 2.008 0.831 0.339 -0.494 RESID 58 (W): 1.333 -0.021 -0.610 1.496 -1.232 0.274 RESID 59 (L): 0.447 0.112 0.228 1.355 -0.152 0.323 RESID 60 (H): -1.290 0.120 0.198 -1.478 0.547 -0.332 RESID 61 (W): 0.738 -0.217 1.349 1.124 -0.236 0.172 RESID 62 (F): 2.771 0.548 0.901 1.604 0.390 0.921 RESID 63 (R): -2.139 -0.106 2.089 0.673 -0.244 -0.176 RESID 64 (K): 4.052 -0.155 0.227 0.146 -0.885 0.661 RESID 65 (N): 0.236 -0.304 -1.624 1.614 0.284 -0.476 RESID 66 (G): -0.414 ----- 0.113 0.571 ----- -0.281 RESID 67 (Y): -1.389 0.120 -0.240 -0.485 0.101 0.106 RESID 68 (R): -1.333 -0.047 -0.398 -0.129 -0.257 -0.363 RESID 69 (L): -0.935 -0.311 -0.659 0.264 -1.358 -0.572 RESID 70 (T): -4.575 0.172 -0.588 -0.896 1.534 -1.135 RESID 71 (L): -0.231 -0.164 0.869 1.087 -0.124 0.389 RESID 72 (R): -2.852 -0.156 0.730 -0.432 -0.165 0.450 RESID 73 (E): -1.185 -0.085 -0.488 -0.551 0.913 -0.344 RESID 74 (L): -0.714 -0.238 -0.263 0.370 0.070 0.123 RESID 75 (Y): -2.680 -0.352 -1.067 0.826 1.972 0.566 RESID 76 (A): -1.858 -0.202 0.749 0.856 -1.061 0.161 RESID 77 (A): -2.824 ----- -0.673 -0.592 -0.772 -0.943 RESID 78 (P): ----- 0.048 ----- -1.233 -1.210 ----- RESID 79 (T): 0.031 -0.614 -1.709 -0.928 -0.595 0.270 RESID 80 (L): 0.268 -0.184 1.043 0.470 -0.181 0.749 RESID 81 (A): -2.156 0.266 1.807 -0.490 0.600 0.418 RESID 82 (A): 0.303 0.047 2.067 0.193 0.517 0.518 RESID 83 (W): 3.875 0.332 -0.036 0.264 -0.164 1.138 RESID 84 (N): 0.886 0.318 -0.538 1.258 1.371 0.789 RESID 85 (Q): -3.882 -0.008 0.689 -0.224 -0.835 -0.490 RESID 86 (L): 3.897 0.014 1.026 0.697 0.259 -0.290 RESID 87 (M): 1.553 -0.591 -0.146 0.593 1.466 1.024 RESID 88 (L): -4.172 -0.293 0.167 -0.685 0.560 -0.038 RESID 89 (S): -3.430 -0.255 0.244 -1.079 0.830 -0.719 RESID 90 (R): 4.640 0.099 0.335 -1.697 -1.322 0.436 RESID 91 (S): 0.239 ----- 0.708 0.641 -1.461 -0.301 RESID 92 (P): ----- -0.332 ----- 0.995 -0.284 ----- DATA CS_STAT_INFO N RMS: 2.218 ppm Count: 71 Average Difference: 0.275 +/- 2.217 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 75 Average Difference: 0.046 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.955 ppm Count: 71 Average Difference: -0.154 +/- 0.949 ppm DATA CS_STAT_INFO CA RMS: 0.830 ppm Count: 74 Average Difference: -0.213 +/- 0.808 ppm DATA CS_STAT_INFO CB RMS: 0.883 ppm Count: 72 Average Difference: 0.095 +/- 0.885 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 71 Average Difference: -0.064 +/- 0.519 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.857 119.857 119.247 0.610 RESID 15 (N): HA 4.719 4.719 4.931 -0.212 RESID 15 (N): C 175.735 175.735 174.503 1.232 RESID 15 (N): CA 53.556 53.556 52.907 0.649 RESID 15 (N): CB 38.731 38.731 39.326 -0.595 RESID 15 (N): H 8.425 8.425 8.285 0.140 RESID 16 (R): N 122.030 122.030 123.946 -1.916 RESID 16 (R): HA 4.211 4.211 4.401 -0.190 RESID 16 (R): C 176.669 176.669 177.281 -0.612 RESID 16 (R): CA 57.735 57.735 56.257 1.478 RESID 16 (R): CB 30.224 30.224 30.500 -0.276 RESID 16 (R): H 8.347 8.347 8.526 -0.179 RESID 17 (H): N 118.590 118.590 121.456 -2.866 RESID 17 (H): HA 4.563 4.563 4.566 -0.003 RESID 17 (H): C 176.284 176.284 177.104 -0.820 RESID 17 (H): CA 58.394 58.394 58.986 -0.592 RESID 17 (H): CB 30.362 30.362 30.203 0.159 RESID 17 (H): H 8.395 8.395 8.254 0.141 RESID 18 (A): N 122.047 122.047 121.417 0.630 RESID 18 (A): HA 4.182 4.182 4.242 -0.060 RESID 18 (A): C 180.003 180.003 178.195 1.808 RESID 18 (A): CA 54.294 54.294 54.271 0.023 RESID 18 (A): CB 18.849 18.849 18.030 0.819 RESID 18 (A): H 8.436 8.436 8.678 -0.242 RESID 19 (A): N 122.607 122.607 121.070 1.537 RESID 19 (A): HA 4.275 4.275 4.131 0.144 RESID 19 (A): C 180.295 180.295 179.636 0.659 RESID 19 (A): CA 55.040 55.040 54.524 0.516 RESID 19 (A): CB 18.267 18.267 18.654 -0.387 RESID 19 (A): H 8.402 8.402 7.609 0.793 RESID 20 (D): N 118.796 118.796 120.163 -1.367 RESID 20 (D): HA 4.837 4.837 4.607 0.230 RESID 20 (D): C 177.313 177.313 177.951 -0.638 RESID 20 (D): CA 56.725 56.725 58.015 -1.290 RESID 20 (D): CB 40.189 40.189 40.910 -0.721 RESID 20 (D): H 8.317 8.317 8.675 -0.358 RESID 21 (Y): N 120.958 120.958 120.280 0.678 RESID 21 (Y): HA 4.058 4.058 4.283 -0.225 RESID 21 (Y): C 176.282 176.282 177.279 -0.997 RESID 21 (Y): CA 61.892 61.892 61.107 0.785 RESID 21 (Y): CB 38.655 38.655 38.121 0.534 RESID 21 (Y): H 8.679 8.679 8.512 0.167 RESID 22 (Q): N 117.715 117.715 118.580 -0.865 RESID 22 (Q): HA 3.826 3.826 3.596 0.230 RESID 22 (Q): C 178.197 178.197 178.145 0.052 RESID 22 (Q): CA 59.110 59.110 58.844 0.265 RESID 22 (Q): CB 27.430 27.430 27.918 -0.488 RESID 22 (Q): H 8.236 8.236 7.806 0.430 RESID 23 (Q): N 118.526 118.526 119.365 -0.839 RESID 23 (Q): HA 4.100 4.100 4.310 -0.210 RESID 23 (Q): C 177.521 177.521 178.851 -1.330 RESID 23 (Q): CA 58.915 58.915 58.563 0.352 RESID 23 (Q): CB 29.032 29.032 28.397 0.635 RESID 23 (Q): H 8.003 8.003 8.047 -0.044 RESID 24 (L): N 121.914 121.914 121.614 0.300 RESID 24 (L): HA 3.444 3.444 3.143 0.301 RESID 24 (L): C 176.882 176.882 177.910 -1.028 RESID 24 (L): CA 58.115 58.115 58.075 0.040 RESID 24 (L): CB 41.704 41.704 41.626 0.078 RESID 24 (L): H 8.031 8.031 8.514 -0.483 RESID 25 (R): N 116.645 116.645 118.415 -1.770 RESID 25 (R): HA 3.395 3.395 3.692 -0.297 RESID 25 (R): C 177.469 177.469 178.280 -0.811 RESID 25 (R): CA 60.246 60.246 59.479 0.767 RESID 25 (R): CB 29.925 29.925 29.849 0.076 RESID 25 (R): H 7.981 7.981 8.051 -0.070 RESID 26 (E): N 115.943 115.943 119.226 -3.283 RESID 26 (E): HA 3.832 3.832 3.839 -0.007 RESID 26 (E): C 179.682 179.682 178.939 0.743 RESID 26 (E): CA 59.517 59.517 59.548 -0.032 RESID 26 (E): CB 29.439 29.439 29.276 0.163 RESID 26 (E): H 8.160 8.160 8.349 -0.189 RESID 27 (R): N 118.766 118.766 119.881 -1.115 RESID 27 (R): HA 4.144 4.144 4.092 0.052 RESID 27 (R): C 179.241 179.241 178.629 0.612 RESID 27 (R): CA 58.855 58.855 58.994 -0.139 RESID 27 (R): CB 29.996 29.996 30.209 -0.213 RESID 27 (R): H 8.283 8.283 7.750 0.533 RESID 28 (L): N 122.077 122.077 120.902 1.175 RESID 28 (L): HA 4.106 4.106 4.010 0.096 RESID 28 (L): C 178.766 178.766 179.010 -0.244 RESID 28 (L): CA 58.558 58.558 58.125 0.433 RESID 28 (L): CB 42.514 42.514 41.708 0.806 RESID 28 (L): H 8.389 8.389 7.949 0.440 RESID 29 (I): N 117.586 117.586 118.852 -1.266 RESID 29 (I): HA 3.339 3.339 3.550 -0.211 RESID 29 (I): C 177.927 177.927 178.109 -0.182 RESID 29 (I): CA 66.203 66.203 65.570 0.633 RESID 29 (I): CB 37.823 37.823 37.578 0.245 RESID 29 (I): H 7.914 7.914 8.294 -0.380 RESID 30 (Q): N 116.395 116.395 117.699 -1.304 RESID 30 (Q): HA 4.157 4.157 4.158 -0.001 RESID 30 (Q): C 179.400 179.400 179.298 0.102 RESID 30 (Q): CA 58.410 58.410 57.998 0.412 RESID 30 (Q): CB 28.804 28.804 28.332 0.471 RESID 30 (Q): H 7.287 7.287 7.620 -0.333 RESID 31 (E): N 120.336 120.336 121.149 -0.813 RESID 31 (E): HA 4.023 4.023 4.171 -0.148 RESID 31 (E): C 178.395 178.395 178.406 -0.011 RESID 31 (E): CA 59.377 59.377 58.877 0.500 RESID 31 (E): CB 30.436 30.436 29.804 0.632 RESID 31 (E): H 8.814 8.814 8.425 0.389 RESID 32 (L): N 115.139 115.139 116.918 -1.779 RESID 32 (L): HA 4.377 4.377 4.428 -0.051 RESID 32 (L): C 176.033 176.033 176.530 -0.497 RESID 32 (L): CA 54.101 54.101 54.216 -0.115 RESID 32 (L): CB 41.354 41.354 42.186 -0.832 RESID 32 (L): H 8.109 8.109 8.131 -0.022 RESID 33 (N): N 116.751 116.751 115.334 1.417 RESID 33 (N): HA 4.453 4.453 4.387 0.066 RESID 33 (N): C 174.288 174.288 174.634 -0.346 RESID 33 (N): CA 54.024 54.024 53.956 0.068 RESID 33 (N): CB 36.929 36.929 37.586 -0.657 RESID 33 (N): H 7.796 7.796 7.785 0.011 RESID 34 (L): N 117.139 117.139 117.183 -0.044 RESID 34 (L): HA 4.787 4.787 4.726 0.061 RESID 34 (L): C 176.521 176.521 175.488 1.033 RESID 34 (L): CA 53.079 53.079 53.994 -0.915 RESID 34 (L): CB 44.673 44.673 44.304 0.368 RESID 34 (L): H 7.728 7.728 8.578 -0.850 RESID 35 (T): N 110.751 110.751 107.469 3.282 RESID 35 (T): HA 4.803 4.803 4.782 0.021 RESID 35 (T): C 174.438 174.438 172.925 1.513 RESID 35 (T): CA 59.445 59.445 58.979 0.466 RESID 35 (T): CB 68.651 68.651 69.800 -1.149 RESID 35 (T): H 8.001 8.001 7.948 0.053 RESID 36 (P): HA 4.077 4.077 4.451 -0.374 RESID 36 (P): CA 65.645 65.645 64.414 1.231 RESID 36 (P): CB 31.632 31.632 31.777 -0.145 RESID 37 (Q): N 112.874 112.874 115.027 -2.153 RESID 37 (Q): HA 4.105 4.105 4.368 -0.263 RESID 37 (Q): C 176.960 176.960 177.469 -0.509 RESID 37 (Q): CA 57.891 57.891 56.421 1.470 RESID 37 (Q): CB 27.902 27.902 28.835 -0.933 RESID 37 (Q): H 8.005 8.005 7.589 0.416 RESID 38 (Q): N 116.477 116.477 118.475 -1.998 RESID 38 (Q): HA 4.187 4.187 4.262 -0.075 RESID 38 (Q): C 175.508 175.508 177.366 -1.858 RESID 38 (Q): CA 56.398 56.398 57.007 -0.609 RESID 38 (Q): CB 31.126 31.126 29.633 1.494 RESID 38 (Q): H 7.663 7.663 7.834 -0.171 RESID 39 (L): N 120.726 120.726 121.922 -1.196 RESID 39 (L): HA 4.371 4.371 4.479 -0.108 RESID 39 (L): C 174.277 174.277 174.979 -0.702 RESID 39 (L): CA 53.959 53.959 53.673 0.286 RESID 39 (L): CB 41.610 41.610 41.879 -0.269 RESID 39 (L): H 7.286 7.286 8.248 -0.962 RESID 40 (H): N 124.680 124.680 125.664 -0.984 RESID 40 (H): HA 4.808 4.808 4.637 0.171 RESID 40 (H): C 176.727 176.727 176.131 0.596 RESID 40 (H): CA 54.762 54.762 56.451 -1.689 RESID 40 (H): CB 31.521 31.521 33.063 -1.542 RESID 40 (H): H 8.158 8.158 8.402 -0.244 RESID 41 (E): HA 4.029 4.029 4.077 -0.048 RESID 42 (E): N 113.813 113.813 117.938 -4.125 RESID 42 (E): HA 4.547 4.547 4.345 0.202 RESID 42 (E): C 176.680 176.680 176.224 0.456 RESID 42 (E): CA 55.313 55.313 56.162 -0.849 RESID 42 (E): CB 29.165 29.165 29.160 0.005 RESID 42 (E): H 8.808 8.808 8.064 0.744 RESID 43 (S): N 118.066 118.066 116.844 1.222 RESID 43 (S): HA 4.088 4.088 4.346 -0.258 RESID 43 (S): C 173.663 173.663 173.628 0.035 RESID 43 (S): CA 60.156 60.156 58.948 1.208 RESID 43 (S): CB 62.827 62.827 63.902 -1.075 RESID 43 (S): H 7.485 7.485 7.583 -0.098 RESID 44 (N): N 123.218 123.218 124.154 -0.936 RESID 44 (N): HA 4.392 4.392 4.952 -0.560 RESID 44 (N): C 176.926 176.926 176.479 0.447 RESID 44 (N): CA 53.987 53.987 53.614 0.373 RESID 44 (N): CB 38.433 38.433 38.968 -0.535 RESID 44 (N): H 8.811 8.811 8.792 0.019 RESID 45 (L): N 128.735 128.735 125.704 3.031 RESID 45 (L): HA 3.722 3.722 3.975 -0.253 RESID 45 (L): C 178.143 178.143 178.477 -0.334 RESID 45 (L): CA 57.149 57.149 57.361 -0.212 RESID 45 (L): CB 42.250 42.250 41.991 0.259 RESID 45 (L): H 9.385 9.385 8.363 1.022 RESID 46 (I): N 119.379 119.379 119.044 0.335 RESID 46 (I): HA 4.187 4.187 4.048 0.139 RESID 46 (I): C 180.926 180.926 179.314 1.612 RESID 46 (I): CA 63.814 63.814 64.486 -0.672 RESID 46 (I): CB 36.709 36.709 37.880 -1.171 RESID 46 (I): H 7.659 7.659 7.514 0.145 RESID 47 (Q): N 121.737 121.737 118.549 3.188 RESID 47 (Q): HA 3.989 3.989 4.177 -0.188 RESID 47 (Q): C 177.739 177.739 176.685 1.054 RESID 47 (Q): CA 58.033 58.033 57.950 0.083 RESID 47 (Q): CB 27.985 27.985 28.026 -0.041 RESID 47 (Q): H 8.161 8.161 8.825 -0.664 RESID 48 (A): N 117.777 117.777 119.263 -1.486 RESID 48 (A): HA 4.260 4.260 4.499 -0.239 RESID 48 (A): C 176.582 176.582 177.526 -0.944 RESID 48 (A): CA 52.710 52.710 51.738 0.972 RESID 48 (A): CB 18.601 18.601 19.702 -1.101 RESID 48 (A): H 7.448 7.448 7.200 0.248 RESID 49 (G): N 102.932 102.932 106.894 -3.962 RESID 49 (G): C 174.451 174.451 173.284 1.167 RESID 49 (G): CA 44.967 44.967 44.893 0.074 RESID 49 (G): H 7.445 7.445 7.851 -0.406 RESID 50 (L): N 123.058 123.058 121.400 1.658 RESID 50 (L): HA 4.257 4.257 4.930 -0.673 RESID 50 (L): C 173.460 173.460 174.840 -1.380 RESID 50 (L): CA 55.909 55.909 53.720 2.189 RESID 50 (L): CB 41.454 41.454 45.017 -3.563 RESID 50 (L): H 8.545 8.545 7.450 1.095 RESID 54 (R): N 121.407 121.407 121.875 -0.468 RESID 54 (R): HA 4.088 4.088 3.995 0.093 RESID 54 (R): C 179.647 179.647 178.334 1.313 RESID 54 (R): CA 59.615 59.615 59.427 0.188 RESID 54 (R): CB 30.633 30.633 30.886 -0.253 RESID 54 (R): H 8.412 8.412 8.981 -0.569 RESID 55 (L): N 121.118 121.118 121.455 -0.337 RESID 55 (L): HA 4.332 4.332 4.550 -0.218 RESID 55 (L): C 178.416 178.416 178.344 0.072 RESID 55 (L): CA 59.035 59.035 58.142 0.893 RESID 55 (L): CB 41.718 41.718 42.304 -0.587 RESID 55 (L): H 9.050 9.050 8.421 0.629 RESID 56 (M): N 117.969 117.969 118.383 -0.414 RESID 56 (M): HA 4.284 4.284 4.172 0.112 RESID 56 (M): C 178.301 178.301 178.654 -0.353 RESID 56 (M): CA 57.927 57.927 58.986 -1.059 RESID 56 (M): CB 31.317 31.317 32.066 -0.749 RESID 56 (M): H 7.875 7.875 8.117 -0.242 RESID 57 (R): N 119.532 119.532 118.894 0.638 RESID 57 (R): HA 4.096 4.096 3.938 0.158 RESID 57 (R): C 180.458 180.458 178.482 1.976 RESID 57 (R): CA 59.770 59.770 59.721 0.049 RESID 57 (R): CB 29.520 29.520 29.499 0.021 RESID 57 (R): H 7.609 7.609 8.086 -0.477 RESID 58 (W): N 121.820 121.820 120.334 1.486 RESID 58 (W): HA 4.465 4.465 4.363 0.102 RESID 58 (W): C 177.973 177.973 178.569 -0.596 RESID 58 (W): CA 61.063 61.063 59.300 1.763 RESID 58 (W): CB 28.348 28.348 29.430 -1.082 RESID 58 (W): H 8.207 8.207 7.805 0.402 RESID 59 (L): N 121.654 121.654 121.213 0.441 RESID 59 (L): HA 4.274 4.274 4.225 0.049 RESID 59 (L): C 178.823 178.823 178.423 0.400 RESID 59 (L): CA 59.044 59.044 57.523 1.521 RESID 59 (L): CB 40.851 40.851 41.084 -0.233 RESID 59 (L): H 8.599 8.599 7.909 0.690 RESID 60 (H): N 116.952 116.952 118.163 -1.211 RESID 60 (H): HA 4.389 4.389 4.295 0.094 RESID 60 (H): C 177.635 177.635 177.590 0.045 RESID 60 (H): CA 59.755 59.755 61.093 -1.338 RESID 60 (H): CB 30.083 30.083 29.609 0.474 RESID 60 (H): H 7.909 7.909 8.093 -0.184 RESID 61 (W): N 123.194 123.194 121.997 1.197 RESID 61 (W): HA 4.032 4.032 4.250 -0.218 RESID 61 (W): C 179.298 179.298 177.542 1.756 RESID 61 (W): CA 62.541 62.541 61.103 1.438 RESID 61 (W): CB 28.839 28.839 29.271 -0.432 RESID 61 (W): H 8.142 8.142 7.915 0.227 RESID 62 (F): N 120.038 120.038 116.961 3.077 RESID 62 (F): HA 4.205 4.205 3.817 0.388 RESID 62 (F): C 179.080 179.080 178.570 0.510 RESID 62 (F): CA 63.629 63.629 62.074 1.555 RESID 62 (F): CB 38.664 38.664 38.302 0.362 RESID 62 (F): H 9.447 9.447 8.502 0.945 RESID 63 (R): N 118.560 118.560 118.338 0.222 RESID 63 (R): HA 4.258 4.258 4.292 -0.034 RESID 63 (R): C 181.328 181.328 179.193 2.135 RESID 63 (R): CA 59.257 59.257 58.951 0.306 RESID 63 (R): CB 29.697 29.697 29.947 -0.250 RESID 63 (R): H 8.665 8.665 8.759 -0.094 RESID 64 (K): N 122.759 122.759 119.799 2.960 RESID 64 (K): HA 4.019 4.019 4.162 -0.143 RESID 64 (K): C 177.595 177.595 177.161 0.434 RESID 64 (K): CA 58.651 58.651 58.436 0.215 RESID 64 (K): CB 31.510 31.510 32.318 -0.808 RESID 64 (K): H 8.690 8.690 7.694 0.996 RESID 65 (N): N 115.681 115.681 115.388 0.293 RESID 65 (N): HA 4.532 4.532 4.827 -0.295 RESID 65 (N): C 173.405 173.405 174.669 -1.264 RESID 65 (N): CA 53.685 53.685 51.957 1.728 RESID 65 (N): CB 39.038 39.038 38.816 0.222 RESID 65 (N): H 7.246 7.246 7.745 -0.499 RESID 66 (G): N 105.186 105.186 105.750 -0.564 RESID 66 (G): C 173.869 173.869 173.715 0.154 RESID 66 (G): CA 45.539 45.539 44.903 0.636 RESID 66 (G): H 7.603 7.603 7.767 -0.164 RESID 67 (Y): N 119.699 119.699 120.657 -0.958 RESID 67 (Y): HA 4.542 4.542 4.267 0.275 RESID 67 (Y): C 175.838 175.838 175.611 0.227 RESID 67 (Y): CA 57.858 57.858 58.493 -0.635 RESID 67 (Y): CB 38.564 38.564 38.240 0.324 RESID 67 (Y): H 8.248 8.248 7.995 0.253 RESID 68 (R): N 125.588 125.588 126.811 -1.223 RESID 68 (R): HA 4.389 4.389 4.480 -0.091 RESID 68 (R): C 174.479 174.479 174.551 -0.072 RESID 68 (R): CA 55.649 55.649 56.189 -0.540 RESID 68 (R): CB 28.357 28.357 28.678 -0.321 RESID 68 (R): H 8.550 8.550 8.876 -0.326 RESID 69 (L): N 122.034 122.034 118.428 3.606 RESID 69 (L): HA 4.711 4.711 4.942 -0.231 RESID 69 (L): C 175.630 175.630 174.901 0.729 RESID 69 (L): CA 53.367 53.367 53.520 -0.153 RESID 69 (L): CB 44.286 44.286 44.873 -0.587 RESID 69 (L): H 7.421 7.421 7.844 -0.423 RESID 70 (T): N 109.789 109.789 112.214 -2.425 RESID 70 (T): HA 4.721 4.721 4.611 0.110 RESID 70 (T): C 174.636 174.636 174.930 -0.294 RESID 70 (T): CA 59.377 59.377 60.234 -0.857 RESID 70 (T): CB 72.180 72.180 71.544 0.636 RESID 70 (T): H 8.163 8.163 9.603 -1.440 RESID 71 (L): N 122.563 122.563 120.193 2.370 RESID 71 (L): HA 3.885 3.885 4.241 -0.356 RESID 71 (L): C 178.632 178.632 177.819 0.813 RESID 71 (L): CA 58.196 58.196 56.604 1.592 RESID 71 (L): CB 41.940 41.940 42.296 -0.356 RESID 71 (L): H 8.825 8.825 8.552 0.273 RESID 72 (R): N 115.949 115.949 118.098 -2.149 RESID 72 (R): HA 3.876 3.876 4.296 -0.420 RESID 72 (R): C 178.893 178.893 178.475 0.418 RESID 72 (R): CA 59.147 59.147 59.206 -0.059 RESID 72 (R): CB 29.631 29.631 30.115 -0.484 RESID 72 (R): H 8.244 8.244 7.907 0.337 RESID 73 (E): N 117.665 117.665 120.533 -2.868 RESID 73 (E): HA 3.951 3.951 4.071 -0.120 RESID 73 (E): C 178.762 178.762 178.832 -0.070 RESID 73 (E): CA 59.092 59.092 59.507 -0.415 RESID 73 (E): CB 29.739 29.739 28.817 0.922 RESID 73 (E): H 7.461 7.461 7.972 -0.511 RESID 74 (L): N 117.724 117.724 118.999 -1.275 RESID 74 (L): HA 3.898 3.898 4.196 -0.298 RESID 74 (L): C 179.355 179.355 179.602 -0.247 RESID 74 (L): CA 57.469 57.469 57.785 -0.316 RESID 74 (L): CB 41.619 41.619 41.314 0.305 RESID 74 (L): H 7.413 7.413 7.681 -0.268 RESID 75 (Y): N 114.976 114.976 118.178 -3.202 RESID 75 (Y): HA 4.054 4.054 4.439 -0.385 RESID 75 (Y): C 176.656 176.656 177.016 -0.360 RESID 75 (Y): CA 60.638 60.638 60.281 0.357 RESID 75 (Y): CB 39.688 39.688 37.667 2.021 RESID 75 (Y): H 8.086 8.086 7.537 0.549 RESID 76 (A): N 119.116 119.116 121.006 -1.890 RESID 76 (A): HA 4.052 4.052 4.351 -0.299 RESID 76 (A): C 178.156 178.156 177.269 0.887 RESID 76 (A): CA 54.468 54.468 53.312 1.156 RESID 76 (A): CB 18.535 18.535 19.619 -1.085 RESID 76 (A): H 7.776 7.776 7.727 0.049 RESID 77 (A): N 116.862 116.862 120.734 -3.872 RESID 77 (A): C 173.737 173.737 174.637 -0.900 RESID 77 (A): CA 49.713 49.713 49.638 0.075 RESID 77 (A): CB 19.226 19.226 19.588 -0.362 RESID 77 (A): H 6.706 6.706 7.929 -1.223 RESID 78 (P): HA 5.018 5.018 5.025 -0.007 RESID 78 (P): CA 61.523 61.523 62.569 -1.046 RESID 78 (P): CB 28.845 28.845 30.474 -1.629 RESID 79 (T): N 111.947 111.947 113.409 -1.462 RESID 79 (T): HA 4.396 4.396 4.940 -0.544 RESID 79 (T): C 173.000 173.000 174.476 -1.476 RESID 79 (T): CA 58.059 58.059 59.590 -1.531 RESID 79 (T): CB 72.247 72.247 72.551 -0.304 RESID 79 (T): H 7.664 7.664 7.422 0.242 RESID 80 (L): N 123.227 123.227 123.301 -0.074 RESID 80 (L): HA 3.747 3.747 4.080 -0.333 RESID 80 (L): C 179.028 179.028 177.913 1.115 RESID 80 (L): CA 58.209 58.209 56.438 1.771 RESID 80 (L): CB 41.579 41.579 41.215 0.363 RESID 80 (L): H 9.609 9.609 8.403 1.206 RESID 81 (A): N 119.663 119.663 122.520 -2.857 RESID 81 (A): HA 4.141 4.141 3.853 0.288 RESID 81 (A): C 181.038 181.038 178.859 2.179 RESID 81 (A): CA 54.876 54.876 55.453 -0.577 RESID 81 (A): CB 18.428 18.428 18.061 0.367 RESID 81 (A): H 8.831 8.831 8.537 0.294 RESID 82 (A): N 122.181 122.181 120.896 1.285 RESID 82 (A): HA 4.225 4.225 4.171 0.054 RESID 82 (A): C 181.868 181.868 179.731 2.137 RESID 82 (A): CA 54.808 54.808 54.822 -0.014 RESID 82 (A): CB 19.088 19.088 18.361 0.727 RESID 82 (A): H 8.272 8.272 7.553 0.719 RESID 83 (W): N 123.399 123.399 119.503 3.896 RESID 83 (W): HA 4.543 4.543 4.240 0.303 RESID 83 (W): C 178.633 178.633 178.681 -0.048 RESID 83 (W): CA 59.562 59.562 58.543 1.019 RESID 83 (W): CB 28.301 28.301 28.369 -0.068 RESID 83 (W): H 9.378 9.378 7.856 1.522 RESID 84 (N): N 118.250 118.250 117.353 0.897 RESID 84 (N): HA 4.616 4.616 4.338 0.278 RESID 84 (N): C 177.231 177.231 177.759 -0.528 RESID 84 (N): CA 57.096 57.096 56.289 0.807 RESID 84 (N): CB 39.229 39.229 37.853 1.376 RESID 84 (N): H 9.136 9.136 8.627 0.509 RESID 85 (Q): N 116.261 116.261 118.932 -2.671 RESID 85 (Q): HA 4.011 4.011 4.079 -0.068 RESID 85 (Q): C 179.455 179.455 178.742 0.713 RESID 85 (Q): CA 58.748 58.748 58.525 0.223 RESID 85 (Q): CB 27.840 27.840 28.410 -0.570 RESID 85 (Q): H 7.511 7.511 7.873 -0.362 RESID 86 (L): N 121.554 121.554 119.118 2.436 RESID 86 (L): HA 4.041 4.041 3.950 0.091 RESID 86 (L): C 179.171 179.171 178.079 1.092 RESID 86 (L): CA 57.804 57.804 57.531 0.273 RESID 86 (L): CB 41.915 41.915 41.374 0.541 RESID 86 (L): H 8.172 8.172 8.351 -0.179 RESID 87 (M): N 117.874 117.874 115.486 2.388 RESID 87 (M): HA 3.752 3.752 4.477 -0.725 RESID 87 (M): C 178.221 178.221 178.919 -0.698 RESID 87 (M): CA 59.481 59.481 58.655 0.826 RESID 87 (M): CB 34.875 34.875 33.417 1.458 RESID 87 (M): H 8.197 8.197 7.504 0.693 RESID 88 (L): N 117.598 117.598 122.028 -4.430 RESID 88 (L): HA 4.054 4.054 4.322 -0.268 RESID 88 (L): C 179.237 179.237 178.705 0.532 RESID 88 (L): CA 57.076 57.076 57.440 -0.364 RESID 88 (L): CB 42.395 42.395 41.935 0.460 RESID 88 (L): H 7.902 7.902 8.290 -0.388 RESID 89 (S): N 113.195 113.195 112.777 0.418 RESID 89 (S): HA 4.038 4.038 4.350 -0.312 RESID 89 (S): C 175.090 175.090 174.880 0.210 RESID 89 (S): CA 59.901 59.901 60.332 -0.431 RESID 89 (S): CB 63.834 63.834 62.992 0.842 RESID 89 (S): H 7.958 7.958 8.198 -0.240 RESID 90 (R): N 122.031 122.031 118.174 3.857 RESID 90 (R): HA 4.701 4.701 4.456 0.245 RESID 90 (R): C 175.695 175.695 175.719 -0.024 RESID 90 (R): CA 53.905 53.905 54.337 -0.433 RESID 90 (R): CB 29.631 29.631 30.522 -0.891 RESID 90 (R): H 7.923 7.923 7.619 0.304 RESID 91 (S): N 117.191 117.191 117.348 -0.157 RESID 91 (S): C 172.914 172.914 172.618 0.296 RESID 91 (S): CA 57.104 57.104 56.344 0.760 RESID 91 (S): CB 63.437 63.437 63.429 0.008 RESID 91 (S): H 7.752 7.752 7.905 -0.153 RESID 92 (P): HA 4.420 4.420 4.589 -0.169 RESID 92 (P): CA 63.414 63.414 62.386 1.028 RESID 92 (P): CB 31.895 31.895 32.214 -0.319 N HA C CA CB H RESID 16 (R): -1.916 -0.190 -0.612 1.478 -0.276 -0.179 RESID 17 (H): -2.866 -0.003 -0.820 -0.592 0.159 0.141 RESID 18 (A): 0.630 -0.060 1.808 0.023 0.819 -0.242 RESID 19 (A): 1.537 0.144 0.659 0.516 -0.387 0.793 RESID 20 (D): -1.367 0.230 -0.638 -1.290 -0.721 -0.358 RESID 21 (Y): 0.678 -0.225 -0.997 0.785 0.534 0.167 RESID 22 (Q): -0.865 0.230 0.052 0.265 -0.488 0.430 RESID 23 (Q): -0.839 -0.210 -1.330 0.352 0.635 -0.044 RESID 24 (L): 0.300 0.301 -1.028 0.040 0.078 -0.483 RESID 25 (R): -1.770 -0.297 -0.811 0.767 0.076 -0.070 RESID 26 (E): -3.283 -0.007 0.743 -0.032 0.163 -0.189 RESID 27 (R): -1.115 0.052 0.612 -0.139 -0.213 0.533 RESID 28 (L): 1.175 0.096 -0.244 0.433 0.806 0.440 RESID 29 (I): -1.266 -0.211 -0.182 0.633 0.245 -0.380 RESID 30 (Q): -1.304 -0.001 0.102 0.412 0.471 -0.333 RESID 31 (E): -0.813 -0.148 -0.011 0.500 0.632 0.389 RESID 32 (L): -1.779 -0.051 -0.497 -0.115 -0.832 -0.022 RESID 33 (N): 1.417 0.066 -0.346 0.068 -0.657 0.011 RESID 34 (L): -0.044 0.061 1.033 -0.915 0.368 -0.850 RESID 35 (T): 3.282 0.021 1.513 0.466 -1.149 0.053 RESID 36 (P): ----- -0.374 ----- 1.231 -0.145 ----- RESID 37 (Q): -2.153 -0.263 -0.509 1.470 -0.933 0.416 RESID 38 (Q): -1.998 -0.075 -1.858 -0.609 1.494 -0.171 RESID 39 (L): -1.196 -0.108 -0.702 0.286 -0.269 -0.962 RESID 40 (H): -0.984 0.171 0.596 -1.689 -1.542 -0.244 RESID 41 (E): ----- -0.048 ----- ----- ----- ----- RESID 42 (E): -4.125 0.202 0.456 -0.849 0.005 0.744 RESID 43 (S): 1.222 -0.258 0.035 1.208 -1.075 -0.098 RESID 44 (N): -0.936 -0.560 0.447 0.373 -0.535 0.019 RESID 45 (L): 3.031 -0.253 -0.334 -0.212 0.259 1.022 RESID 46 (I): 0.335 0.139 1.612 -0.672 -1.171 0.145 RESID 47 (Q): 3.188 -0.188 1.054 0.083 -0.041 -0.664 RESID 48 (A): -1.486 -0.239 -0.944 0.972 -1.101 0.248 RESID 49 (G): -3.962 ----- 1.167 0.074 ----- -0.406 RESID 50 (L): 1.658 -0.673 -1.380 2.189 -3.563 1.095 RESID 54 (R): -0.468 0.093 1.313 0.188 -0.253 -0.569 RESID 55 (L): -0.337 -0.218 0.072 0.893 -0.587 0.629 RESID 56 (M): -0.414 0.112 -0.353 -1.059 -0.749 -0.242 RESID 57 (R): 0.638 0.158 1.976 0.049 0.021 -0.477 RESID 58 (W): 1.486 0.102 -0.596 1.763 -1.082 0.402 RESID 59 (L): 0.441 0.049 0.400 1.521 -0.233 0.690 RESID 60 (H): -1.211 0.094 0.045 -1.338 0.474 -0.184 RESID 61 (W): 1.197 -0.218 1.756 1.438 -0.432 0.227 RESID 62 (F): 3.077 0.388 0.510 1.555 0.362 0.945 RESID 63 (R): 0.222 -0.034 2.135 0.306 -0.250 -0.094 RESID 64 (K): 2.960 -0.143 0.434 0.215 -0.808 0.996 RESID 65 (N): 0.293 -0.295 -1.264 1.728 0.222 -0.499 RESID 66 (G): -0.564 ----- 0.154 0.636 ----- -0.164 RESID 67 (Y): -0.958 0.275 0.227 -0.635 0.324 0.253 RESID 68 (R): -1.223 -0.091 -0.072 -0.540 -0.321 -0.326 RESID 69 (L): 3.606 -0.231 0.729 -0.153 -0.587 -0.423 RESID 70 (T): -2.425 0.110 -0.294 -0.857 0.636 -1.440 RESID 71 (L): 2.370 -0.356 0.813 1.592 -0.356 0.273 RESID 72 (R): -2.149 -0.420 0.418 -0.059 -0.484 0.337 RESID 73 (E): -2.868 -0.120 -0.070 -0.415 0.922 -0.511 RESID 74 (L): -1.275 -0.298 -0.247 -0.316 0.305 -0.268 RESID 75 (Y): -3.202 -0.385 -0.360 0.357 2.021 0.549 RESID 76 (A): -1.890 -0.299 0.887 1.156 -1.085 0.049 RESID 77 (A): -3.872 ----- -0.900 0.075 -0.362 -1.223 RESID 78 (P): ----- -0.007 ----- -1.046 -1.629 ----- RESID 79 (T): -1.462 -0.544 -1.476 -1.531 -0.304 0.242 RESID 80 (L): -0.074 -0.333 1.115 1.771 0.363 1.206 RESID 81 (A): -2.857 0.288 2.179 -0.577 0.367 0.294 RESID 82 (A): 1.285 0.054 2.137 -0.014 0.727 0.719 RESID 83 (W): 3.896 0.303 -0.048 1.019 -0.068 1.522 RESID 84 (N): 0.897 0.278 -0.528 0.807 1.376 0.509 RESID 85 (Q): -2.671 -0.068 0.713 0.223 -0.570 -0.362 RESID 86 (L): 2.436 0.091 1.092 0.273 0.541 -0.179 RESID 87 (M): 2.388 -0.725 -0.698 0.826 1.458 0.693 RESID 88 (L): -4.430 -0.268 0.532 -0.364 0.460 -0.388 RESID 89 (S): 0.418 -0.312 0.210 -0.431 0.842 -0.240 RESID 90 (R): 3.857 0.245 -0.024 -0.433 -0.891 0.304 RESID 91 (S): -0.157 ----- 0.296 0.760 0.008 -0.153 RESID 92 (P): ----- -0.169 ----- 1.028 -0.319 ----- DATA CS_STAT_INFO N RMS: 2.064 ppm Count: 71 Average Difference: 0.282 +/- 2.059 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 75 Average Difference: 0.064 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.948 ppm Count: 71 Average Difference: -0.184 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 0.888 ppm Count: 74 Average Difference: -0.251 +/- 0.858 ppm DATA CS_STAT_INFO CB RMS: 0.835 ppm Count: 72 Average Difference: 0.123 +/- 0.832 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 71 Average Difference: -0.059 +/- 0.557 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.857 119.857 121.908 -2.051 RESID 15 (N): HA 4.719 4.719 4.888 -0.169 RESID 15 (N): C 175.735 175.735 174.771 0.964 RESID 15 (N): CA 53.556 53.556 53.252 0.304 RESID 15 (N): CB 38.731 38.731 37.944 0.787 RESID 15 (N): H 8.425 8.425 8.786 -0.361 RESID 16 (R): N 122.030 122.030 124.232 -2.202 RESID 16 (R): HA 4.211 4.211 4.364 -0.153 RESID 16 (R): C 176.669 176.669 177.839 -1.170 RESID 16 (R): CA 57.735 57.735 57.036 0.699 RESID 16 (R): CB 30.224 30.224 31.002 -0.778 RESID 16 (R): H 8.347 8.347 7.927 0.420 RESID 17 (H): N 118.590 118.590 118.880 -0.290 RESID 17 (H): HA 4.563 4.563 4.649 -0.086 RESID 17 (H): C 176.284 176.284 176.875 -0.591 RESID 17 (H): CA 58.394 58.394 58.871 -0.477 RESID 17 (H): CB 30.362 30.362 30.310 0.052 RESID 17 (H): H 8.395 8.395 8.679 -0.284 RESID 18 (A): N 122.047 122.047 121.990 0.057 RESID 18 (A): HA 4.182 4.182 4.136 0.046 RESID 18 (A): C 180.003 180.003 178.133 1.870 RESID 18 (A): CA 54.294 54.294 54.315 -0.021 RESID 18 (A): CB 18.849 18.849 18.010 0.839 RESID 18 (A): H 8.436 8.436 8.809 -0.373 RESID 19 (A): N 122.607 122.607 120.554 2.053 RESID 19 (A): HA 4.275 4.275 4.149 0.126 RESID 19 (A): C 180.295 180.295 178.888 1.407 RESID 19 (A): CA 55.040 55.040 54.594 0.446 RESID 19 (A): CB 18.267 18.267 18.459 -0.192 RESID 19 (A): H 8.402 8.402 7.705 0.697 RESID 20 (D): N 118.796 118.796 118.089 0.707 RESID 20 (D): HA 4.837 4.837 4.581 0.256 RESID 20 (D): C 177.313 177.313 178.121 -0.808 RESID 20 (D): CA 56.725 56.725 56.629 0.096 RESID 20 (D): CB 40.189 40.189 40.649 -0.460 RESID 20 (D): H 8.317 8.317 8.370 -0.053 RESID 21 (Y): N 120.958 120.958 122.383 -1.425 RESID 21 (Y): HA 4.058 4.058 4.477 -0.419 RESID 21 (Y): C 176.282 176.282 177.247 -0.965 RESID 21 (Y): CA 61.892 61.892 61.875 0.017 RESID 21 (Y): CB 38.655 38.655 38.576 0.079 RESID 21 (Y): H 8.679 8.679 7.671 1.008 RESID 22 (Q): N 117.715 117.715 117.915 -0.200 RESID 22 (Q): HA 3.826 3.826 3.904 -0.078 RESID 22 (Q): C 178.197 178.197 177.924 0.273 RESID 22 (Q): CA 59.110 59.110 59.079 0.031 RESID 22 (Q): CB 27.430 27.430 27.871 -0.441 RESID 22 (Q): H 8.236 8.236 8.534 -0.297 RESID 23 (Q): N 118.526 118.526 118.893 -0.367 RESID 23 (Q): HA 4.100 4.100 4.047 0.053 RESID 23 (Q): C 177.521 177.521 178.262 -0.741 RESID 23 (Q): CA 58.915 58.915 58.396 0.519 RESID 23 (Q): CB 29.032 29.032 27.888 1.144 RESID 23 (Q): H 8.003 8.003 8.156 -0.153 RESID 24 (L): N 121.914 121.914 121.232 0.682 RESID 24 (L): HA 3.444 3.444 3.228 0.216 RESID 24 (L): C 176.882 176.882 178.003 -1.121 RESID 24 (L): CA 58.115 58.115 57.289 0.826 RESID 24 (L): CB 41.704 41.704 41.033 0.671 RESID 24 (L): H 8.031 8.031 7.104 0.927 RESID 25 (R): N 116.645 116.645 118.900 -2.255 RESID 25 (R): HA 3.395 3.395 3.557 -0.162 RESID 25 (R): C 177.469 177.469 178.570 -1.101 RESID 25 (R): CA 60.246 60.246 60.027 0.219 RESID 25 (R): CB 29.925 29.925 30.124 -0.199 RESID 25 (R): H 7.981 7.981 7.896 0.085 RESID 26 (E): N 115.943 115.943 118.703 -2.760 RESID 26 (E): HA 3.832 3.832 3.956 -0.124 RESID 26 (E): C 179.682 179.682 179.355 0.327 RESID 26 (E): CA 59.517 59.517 59.465 0.052 RESID 26 (E): CB 29.439 29.439 29.387 0.052 RESID 26 (E): H 8.160 8.160 8.354 -0.194 RESID 27 (R): N 118.766 118.766 119.734 -0.968 RESID 27 (R): HA 4.144 4.144 4.123 0.021 RESID 27 (R): C 179.241 179.241 178.914 0.327 RESID 27 (R): CA 58.855 58.855 58.281 0.574 RESID 27 (R): CB 29.996 29.996 29.612 0.384 RESID 27 (R): H 8.283 8.283 7.945 0.338 RESID 28 (L): N 122.077 122.077 120.949 1.128 RESID 28 (L): HA 4.106 4.106 3.999 0.107 RESID 28 (L): C 178.766 178.766 178.697 0.069 RESID 28 (L): CA 58.558 58.558 58.131 0.427 RESID 28 (L): CB 42.514 42.514 41.501 1.013 RESID 28 (L): H 8.389 8.389 8.359 0.030 RESID 29 (I): N 117.586 117.586 119.427 -1.841 RESID 29 (I): HA 3.339 3.339 3.512 -0.173 RESID 29 (I): C 177.927 177.927 178.093 -0.166 RESID 29 (I): CA 66.203 66.203 65.815 0.388 RESID 29 (I): CB 37.823 37.823 37.575 0.248 RESID 29 (I): H 7.914 7.914 7.391 0.523 RESID 30 (Q): N 116.395 116.395 118.294 -1.899 RESID 30 (Q): HA 4.157 4.157 3.986 0.171 RESID 30 (Q): C 179.400 179.400 179.215 0.185 RESID 30 (Q): CA 58.410 58.410 59.003 -0.593 RESID 30 (Q): CB 28.804 28.804 28.666 0.138 RESID 30 (Q): H 7.287 7.287 7.976 -0.689 RESID 31 (E): N 120.336 120.336 121.332 -0.996 RESID 31 (E): HA 4.023 4.023 4.112 -0.089 RESID 31 (E): C 178.395 178.395 178.295 0.100 RESID 31 (E): CA 59.377 59.377 59.010 0.367 RESID 31 (E): CB 30.436 30.436 29.834 0.602 RESID 31 (E): H 8.814 8.814 8.314 0.500 RESID 32 (L): N 115.139 115.139 116.811 -1.672 RESID 32 (L): HA 4.377 4.377 4.317 0.060 RESID 32 (L): C 176.033 176.033 176.285 -0.252 RESID 32 (L): CA 54.101 54.101 54.767 -0.666 RESID 32 (L): CB 41.354 41.354 42.045 -0.692 RESID 32 (L): H 8.109 8.109 8.062 0.047 RESID 33 (N): N 116.751 116.751 115.731 1.020 RESID 33 (N): HA 4.453 4.453 4.411 0.042 RESID 33 (N): C 174.288 174.288 174.546 -0.258 RESID 33 (N): CA 54.024 54.024 54.187 -0.163 RESID 33 (N): CB 36.929 36.929 37.377 -0.448 RESID 33 (N): H 7.796 7.796 7.696 0.100 RESID 34 (L): N 117.139 117.139 117.187 -0.048 RESID 34 (L): HA 4.787 4.787 4.732 0.055 RESID 34 (L): C 176.521 176.521 175.548 0.973 RESID 34 (L): CA 53.079 53.079 53.494 -0.415 RESID 34 (L): CB 44.673 44.673 45.379 -0.706 RESID 34 (L): H 7.728 7.728 8.492 -0.764 RESID 35 (T): N 110.751 110.751 107.601 3.150 RESID 35 (T): HA 4.803 4.803 4.876 -0.073 RESID 35 (T): C 174.438 174.438 173.275 1.163 RESID 35 (T): CA 59.445 59.445 58.344 1.101 RESID 35 (T): CB 68.651 68.651 70.126 -1.475 RESID 35 (T): H 8.001 8.001 7.969 0.032 RESID 36 (P): HA 4.077 4.077 4.739 -0.662 RESID 36 (P): CA 65.645 65.645 64.609 1.036 RESID 36 (P): CB 31.632 31.632 31.701 -0.069 RESID 37 (Q): N 112.874 112.874 115.684 -2.810 RESID 37 (Q): HA 4.105 4.105 4.192 -0.087 RESID 37 (Q): C 176.960 176.960 177.479 -0.519 RESID 37 (Q): CA 57.891 57.891 57.380 0.511 RESID 37 (Q): CB 27.902 27.902 28.784 -0.882 RESID 37 (Q): H 8.005 8.005 7.659 0.346 RESID 38 (Q): N 116.477 116.477 118.085 -1.608 RESID 38 (Q): HA 4.187 4.187 4.349 -0.162 RESID 38 (Q): C 175.508 175.508 176.214 -0.706 RESID 38 (Q): CA 56.398 56.398 57.129 -0.731 RESID 38 (Q): CB 31.126 31.126 30.449 0.677 RESID 38 (Q): H 7.663 7.663 7.504 0.159 RESID 39 (L): N 120.726 120.726 121.444 -0.718 RESID 39 (L): HA 4.371 4.371 4.711 -0.340 RESID 39 (L): C 174.277 174.277 174.416 -0.139 RESID 39 (L): CA 53.959 53.959 53.600 0.359 RESID 39 (L): CB 41.610 41.610 42.648 -1.038 RESID 39 (L): H 7.286 7.286 8.426 -1.140 RESID 40 (H): N 124.680 124.680 123.483 1.197 RESID 40 (H): HA 4.808 4.808 4.959 -0.151 RESID 40 (H): C 176.727 176.727 176.254 0.473 RESID 40 (H): CA 54.762 54.762 54.634 0.128 RESID 40 (H): CB 31.521 31.521 32.143 -0.622 RESID 40 (H): H 8.158 8.158 8.503 -0.345 RESID 41 (E): HA 4.029 4.029 3.796 0.233 RESID 42 (E): N 113.813 113.813 117.066 -3.253 RESID 42 (E): HA 4.547 4.547 4.226 0.321 RESID 42 (E): C 176.680 176.680 176.056 0.624 RESID 42 (E): CA 55.313 55.313 54.354 0.959 RESID 42 (E): CB 29.165 29.165 28.910 0.255 RESID 42 (E): H 8.808 8.808 6.924 1.884 RESID 43 (S): N 118.066 118.066 117.514 0.552 RESID 43 (S): HA 4.088 4.088 4.344 -0.256 RESID 43 (S): C 173.663 173.663 173.846 -0.183 RESID 43 (S): CA 60.156 60.156 58.932 1.224 RESID 43 (S): CB 62.827 62.827 63.213 -0.386 RESID 43 (S): H 7.485 7.485 7.736 -0.251 RESID 44 (N): N 123.218 123.218 125.072 -1.854 RESID 44 (N): HA 4.392 4.392 4.574 -0.182 RESID 44 (N): C 176.926 176.926 176.216 0.710 RESID 44 (N): CA 53.987 53.987 54.133 -0.146 RESID 44 (N): CB 38.433 38.433 38.900 -0.467 RESID 44 (N): H 8.811 8.811 8.496 0.315 RESID 45 (L): N 128.735 128.735 125.639 3.096 RESID 45 (L): HA 3.722 3.722 4.040 -0.318 RESID 45 (L): C 178.143 178.143 178.558 -0.415 RESID 45 (L): CA 57.149 57.149 57.545 -0.396 RESID 45 (L): CB 42.250 42.250 41.877 0.373 RESID 45 (L): H 9.385 9.385 8.678 0.707 RESID 46 (I): N 119.379 119.379 120.089 -0.710 RESID 46 (I): HA 4.187 4.187 4.289 -0.102 RESID 46 (I): C 180.926 180.926 179.334 1.592 RESID 46 (I): CA 63.814 63.814 64.303 -0.489 RESID 46 (I): CB 36.709 36.709 37.863 -1.154 RESID 46 (I): H 7.659 7.659 7.656 0.003 RESID 47 (Q): N 121.737 121.737 118.427 3.310 RESID 47 (Q): HA 3.989 3.989 4.193 -0.204 RESID 47 (Q): C 177.739 177.739 176.704 1.035 RESID 47 (Q): CA 58.033 58.033 57.883 0.150 RESID 47 (Q): CB 27.985 27.985 28.208 -0.223 RESID 47 (Q): H 8.161 8.161 8.679 -0.518 RESID 48 (A): N 117.777 117.777 120.696 -2.919 RESID 48 (A): HA 4.260 4.260 4.504 -0.244 RESID 48 (A): C 176.582 176.582 177.593 -1.011 RESID 48 (A): CA 52.710 52.710 52.405 0.305 RESID 48 (A): CB 18.601 18.601 20.415 -1.814 RESID 48 (A): H 7.448 7.448 7.182 0.266 RESID 49 (G): N 102.932 102.932 105.941 -3.009 RESID 49 (G): C 174.451 174.451 172.207 2.244 RESID 49 (G): CA 44.967 44.967 45.448 -0.481 RESID 49 (G): H 7.445 7.445 8.301 -0.856 RESID 50 (L): N 123.058 123.058 121.933 1.125 RESID 50 (L): HA 4.257 4.257 4.922 -0.665 RESID 50 (L): C 173.460 173.460 174.799 -1.339 RESID 50 (L): CA 55.909 55.909 53.851 2.058 RESID 50 (L): CB 41.454 41.454 45.653 -4.199 RESID 50 (L): H 8.545 8.545 7.485 1.060 RESID 54 (R): N 121.407 121.407 121.969 -0.562 RESID 54 (R): HA 4.088 4.088 3.944 0.144 RESID 54 (R): C 179.647 179.647 178.542 1.105 RESID 54 (R): CA 59.615 59.615 59.097 0.518 RESID 54 (R): CB 30.633 30.633 30.764 -0.131 RESID 54 (R): H 8.412 8.412 8.981 -0.569 RESID 55 (L): N 121.118 121.118 122.104 -0.986 RESID 55 (L): HA 4.332 4.332 4.439 -0.107 RESID 55 (L): C 178.416 178.416 178.304 0.112 RESID 55 (L): CA 59.035 59.035 58.414 0.621 RESID 55 (L): CB 41.718 41.718 41.414 0.303 RESID 55 (L): H 9.050 9.050 8.327 0.723 RESID 56 (M): N 117.969 117.969 116.885 1.084 RESID 56 (M): HA 4.284 4.284 4.039 0.245 RESID 56 (M): C 178.301 178.301 178.466 -0.165 RESID 56 (M): CA 57.927 57.927 57.752 0.175 RESID 56 (M): CB 31.317 31.317 31.629 -0.312 RESID 56 (M): H 7.875 7.875 8.218 -0.343 RESID 57 (R): N 119.532 119.532 118.965 0.567 RESID 57 (R): HA 4.096 4.096 3.997 0.099 RESID 57 (R): C 180.458 180.458 179.395 1.063 RESID 57 (R): CA 59.770 59.770 59.276 0.494 RESID 57 (R): CB 29.520 29.520 29.571 -0.051 RESID 57 (R): H 7.609 7.609 7.992 -0.383 RESID 58 (W): N 121.820 121.820 119.284 2.536 RESID 58 (W): HA 4.465 4.465 4.263 0.202 RESID 58 (W): C 177.973 177.973 177.650 0.323 RESID 58 (W): CA 61.063 61.063 58.989 2.074 RESID 58 (W): CB 28.348 28.348 29.276 -0.928 RESID 58 (W): H 8.207 8.207 7.628 0.579 RESID 59 (L): N 121.654 121.654 120.229 1.425 RESID 59 (L): HA 4.274 4.274 4.385 -0.111 RESID 59 (L): C 178.823 178.823 178.148 0.675 RESID 59 (L): CA 59.044 59.044 56.729 2.315 RESID 59 (L): CB 40.851 40.851 41.490 -0.639 RESID 59 (L): H 8.599 8.599 7.911 0.688 RESID 60 (H): N 116.952 116.952 117.695 -0.743 RESID 60 (H): HA 4.389 4.389 4.400 -0.011 RESID 60 (H): C 177.635 177.635 177.115 0.520 RESID 60 (H): CA 59.755 59.755 58.687 1.068 RESID 60 (H): CB 30.083 30.083 29.669 0.414 RESID 60 (H): H 7.909 7.909 7.801 0.108 RESID 61 (W): N 123.194 123.194 122.207 0.987 RESID 61 (W): HA 4.032 4.032 4.360 -0.328 RESID 61 (W): C 179.298 179.298 177.357 1.941 RESID 61 (W): CA 62.541 62.541 60.685 1.856 RESID 61 (W): CB 28.839 28.839 29.604 -0.765 RESID 61 (W): H 8.142 8.142 7.349 0.793 RESID 62 (F): N 120.038 120.038 117.853 2.185 RESID 62 (F): HA 4.205 4.205 3.942 0.263 RESID 62 (F): C 179.080 179.080 178.693 0.387 RESID 62 (F): CA 63.629 63.629 61.620 2.009 RESID 62 (F): CB 38.664 38.664 38.081 0.583 RESID 62 (F): H 9.447 9.447 8.328 1.119 RESID 63 (R): N 118.560 118.560 118.112 0.448 RESID 63 (R): HA 4.258 4.258 4.468 -0.210 RESID 63 (R): C 181.328 181.328 179.360 1.968 RESID 63 (R): CA 59.257 59.257 59.023 0.234 RESID 63 (R): CB 29.697 29.697 30.125 -0.428 RESID 63 (R): H 8.665 8.665 8.105 0.560 RESID 64 (K): N 122.759 122.759 118.827 3.932 RESID 64 (K): HA 4.019 4.019 4.221 -0.202 RESID 64 (K): C 177.595 177.595 176.955 0.640 RESID 64 (K): CA 58.651 58.651 58.058 0.593 RESID 64 (K): CB 31.510 31.510 32.310 -0.800 RESID 64 (K): H 8.690 8.690 7.720 0.970 RESID 65 (N): N 115.681 115.681 116.088 -0.407 RESID 65 (N): HA 4.532 4.532 4.781 -0.249 RESID 65 (N): C 173.405 173.405 174.618 -1.213 RESID 65 (N): CA 53.685 53.685 51.940 1.745 RESID 65 (N): CB 39.038 39.038 38.806 0.232 RESID 65 (N): H 7.246 7.246 7.747 -0.501 RESID 66 (G): N 105.186 105.186 104.965 0.221 RESID 66 (G): C 173.869 173.869 173.681 0.188 RESID 66 (G): CA 45.539 45.539 44.908 0.631 RESID 66 (G): H 7.603 7.603 7.572 0.031 RESID 67 (Y): N 119.699 119.699 121.247 -1.548 RESID 67 (Y): HA 4.542 4.542 4.569 -0.027 RESID 67 (Y): C 175.838 175.838 175.766 0.072 RESID 67 (Y): CA 57.858 57.858 57.577 0.281 RESID 67 (Y): CB 38.564 38.564 38.339 0.225 RESID 67 (Y): H 8.248 8.248 8.191 0.057 RESID 68 (R): N 125.588 125.588 126.685 -1.097 RESID 68 (R): HA 4.389 4.389 4.431 -0.042 RESID 68 (R): C 174.479 174.479 174.985 -0.506 RESID 68 (R): CA 55.649 55.649 55.712 -0.063 RESID 68 (R): CB 28.357 28.357 28.478 -0.121 RESID 68 (R): H 8.550 8.550 8.979 -0.429 RESID 69 (L): N 122.034 122.034 122.742 -0.708 RESID 69 (L): HA 4.711 4.711 4.560 0.151 RESID 69 (L): C 175.630 175.630 176.783 -1.153 RESID 69 (L): CA 53.367 53.367 53.715 -0.348 RESID 69 (L): CB 44.286 44.286 43.854 0.432 RESID 69 (L): H 7.421 7.421 7.824 -0.403 RESID 70 (T): N 109.789 109.789 116.723 -6.934 RESID 70 (T): HA 4.721 4.721 4.482 0.239 RESID 70 (T): C 174.636 174.636 174.853 -0.217 RESID 70 (T): CA 59.377 59.377 61.069 -1.692 RESID 70 (T): CB 72.180 72.180 70.257 1.923 RESID 70 (T): H 8.163 8.163 8.274 -0.111 RESID 71 (L): N 122.563 122.563 126.981 -4.418 RESID 71 (L): HA 3.885 3.885 3.963 -0.078 RESID 71 (L): C 178.632 178.632 178.203 0.429 RESID 71 (L): CA 58.196 58.196 57.853 0.343 RESID 71 (L): CB 41.940 41.940 42.077 -0.137 RESID 71 (L): H 8.825 8.825 8.835 -0.010 RESID 72 (R): N 115.949 115.949 119.567 -3.618 RESID 72 (R): HA 3.876 3.876 4.076 -0.200 RESID 72 (R): C 178.893 178.893 178.185 0.708 RESID 72 (R): CA 59.147 59.147 60.127 -0.980 RESID 72 (R): CB 29.631 29.631 29.767 -0.136 RESID 72 (R): H 8.244 8.244 8.387 -0.143 RESID 73 (E): N 117.665 117.665 118.427 -0.762 RESID 73 (E): HA 3.951 3.951 4.093 -0.142 RESID 73 (E): C 178.762 178.762 179.229 -0.467 RESID 73 (E): CA 59.092 59.092 59.709 -0.617 RESID 73 (E): CB 29.739 29.739 28.751 0.988 RESID 73 (E): H 7.461 7.461 8.223 -0.762 RESID 74 (L): N 117.724 117.724 119.491 -1.767 RESID 74 (L): HA 3.898 3.898 4.288 -0.390 RESID 74 (L): C 179.355 179.355 179.839 -0.484 RESID 74 (L): CA 57.469 57.469 57.298 0.171 RESID 74 (L): CB 41.619 41.619 41.473 0.146 RESID 74 (L): H 7.413 7.413 7.305 0.108 RESID 75 (Y): N 114.976 114.976 119.370 -4.394 RESID 75 (Y): HA 4.054 4.054 4.368 -0.314 RESID 75 (Y): C 176.656 176.656 177.656 -1.000 RESID 75 (Y): CA 60.638 60.638 60.314 0.324 RESID 75 (Y): CB 39.688 39.688 37.829 1.859 RESID 75 (Y): H 8.086 8.086 7.794 0.292 RESID 76 (A): N 119.116 119.116 120.887 -1.771 RESID 76 (A): HA 4.052 4.052 4.222 -0.170 RESID 76 (A): C 178.156 178.156 177.598 0.558 RESID 76 (A): CA 54.468 54.468 53.796 0.672 RESID 76 (A): CB 18.535 18.535 19.613 -1.078 RESID 76 (A): H 7.776 7.776 7.822 -0.046 RESID 77 (A): N 116.862 116.862 119.612 -2.750 RESID 77 (A): C 173.737 173.737 174.404 -0.667 RESID 77 (A): CA 49.713 49.713 49.864 -0.151 RESID 77 (A): CB 19.226 19.226 20.146 -0.920 RESID 77 (A): H 6.706 6.706 7.968 -1.262 RESID 78 (P): HA 5.018 5.018 4.815 0.203 RESID 78 (P): CA 61.523 61.523 62.571 -1.048 RESID 78 (P): CB 28.845 28.845 30.060 -1.215 RESID 79 (T): N 111.947 111.947 111.803 0.144 RESID 79 (T): HA 4.396 4.396 4.445 -0.049 RESID 79 (T): C 173.000 173.000 174.481 -1.481 RESID 79 (T): CA 58.059 58.059 59.575 -1.516 RESID 79 (T): CB 72.247 72.247 72.499 -0.252 RESID 79 (T): H 7.664 7.664 7.111 0.553 RESID 80 (L): N 123.227 123.227 122.833 0.394 RESID 80 (L): HA 3.747 3.747 4.472 -0.725 RESID 80 (L): C 179.028 179.028 178.975 0.053 RESID 80 (L): CA 58.209 58.209 57.116 1.093 RESID 80 (L): CB 41.579 41.579 41.990 -0.411 RESID 80 (L): H 9.609 9.609 9.011 0.598 RESID 81 (A): N 119.663 119.663 121.555 -1.892 RESID 81 (A): HA 4.141 4.141 4.093 0.048 RESID 81 (A): C 181.038 181.038 178.655 2.383 RESID 81 (A): CA 54.876 54.876 54.504 0.372 RESID 81 (A): CB 18.428 18.428 18.220 0.208 RESID 81 (A): H 8.831 8.831 9.060 -0.229 RESID 82 (A): N 122.181 122.181 122.538 -0.357 RESID 82 (A): HA 4.225 4.225 4.152 0.073 RESID 82 (A): C 181.868 181.868 179.580 2.288 RESID 82 (A): CA 54.808 54.808 55.030 -0.222 RESID 82 (A): CB 19.088 19.088 18.349 0.739 RESID 82 (A): H 8.272 8.272 7.832 0.440 RESID 83 (W): N 123.399 123.399 118.457 4.942 RESID 83 (W): HA 4.543 4.543 4.270 0.273 RESID 83 (W): C 178.633 178.633 178.462 0.171 RESID 83 (W): CA 59.562 59.562 60.192 -0.630 RESID 83 (W): CB 28.301 28.301 28.377 -0.076 RESID 83 (W): H 9.378 9.378 8.660 0.718 RESID 84 (N): N 118.250 118.250 117.643 0.607 RESID 84 (N): HA 4.616 4.616 3.399 1.217 RESID 84 (N): C 177.231 177.231 177.186 0.045 RESID 84 (N): CA 57.096 57.096 56.354 0.742 RESID 84 (N): CB 39.229 39.229 37.933 1.296 RESID 84 (N): H 9.136 9.136 7.953 1.183 RESID 85 (Q): N 116.261 116.261 118.883 -2.622 RESID 85 (Q): HA 4.011 4.011 3.990 0.021 RESID 85 (Q): C 179.455 179.455 178.689 0.766 RESID 85 (Q): CA 58.748 58.748 58.543 0.205 RESID 85 (Q): CB 27.840 27.840 28.609 -0.769 RESID 85 (Q): H 7.511 7.511 7.734 -0.223 RESID 86 (L): N 121.554 121.554 119.663 1.891 RESID 86 (L): HA 4.041 4.041 3.933 0.108 RESID 86 (L): C 179.171 179.171 179.173 -0.002 RESID 86 (L): CA 57.804 57.804 57.432 0.372 RESID 86 (L): CB 41.915 41.915 41.441 0.474 RESID 86 (L): H 8.172 8.172 8.409 -0.237 RESID 87 (M): N 117.874 117.874 116.603 1.271 RESID 87 (M): HA 3.752 3.752 4.131 -0.379 RESID 87 (M): C 178.221 178.221 178.300 -0.079 RESID 87 (M): CA 59.481 59.481 57.331 2.150 RESID 87 (M): CB 34.875 34.875 32.135 2.740 RESID 87 (M): H 8.197 8.197 7.630 0.567 RESID 88 (L): N 117.598 117.598 121.791 -4.193 RESID 88 (L): HA 4.054 4.054 4.241 -0.187 RESID 88 (L): C 179.237 179.237 178.908 0.329 RESID 88 (L): CA 57.076 57.076 58.134 -1.058 RESID 88 (L): CB 42.395 42.395 42.064 0.331 RESID 88 (L): H 7.902 7.902 8.214 -0.312 RESID 89 (S): N 113.195 113.195 113.556 -0.361 RESID 89 (S): HA 4.038 4.038 4.296 -0.258 RESID 89 (S): C 175.090 175.090 175.201 -0.111 RESID 89 (S): CA 59.901 59.901 60.643 -0.742 RESID 89 (S): CB 63.834 63.834 63.111 0.723 RESID 89 (S): H 7.958 7.958 8.207 -0.249 RESID 90 (R): N 122.031 122.031 120.676 1.355 RESID 90 (R): HA 4.701 4.701 4.361 0.340 RESID 90 (R): C 175.695 175.695 174.841 0.854 RESID 90 (R): CA 53.905 53.905 56.456 -2.550 RESID 90 (R): CB 29.631 29.631 31.164 -1.533 RESID 90 (R): H 7.923 7.923 8.133 -0.210 RESID 91 (S): N 117.191 117.191 115.420 1.771 RESID 91 (S): C 172.914 172.914 171.793 1.121 RESID 91 (S): CA 57.104 57.104 55.968 1.135 RESID 91 (S): CB 63.437 63.437 63.719 -0.282 RESID 91 (S): H 7.752 7.752 7.840 -0.088 RESID 92 (P): HA 4.420 4.420 4.370 0.050 RESID 92 (P): CA 63.414 63.414 63.486 -0.072 RESID 92 (P): CB 31.895 31.895 31.928 -0.033 N HA C CA CB H RESID 16 (R): -2.202 -0.153 -1.170 0.699 -0.778 0.420 RESID 17 (H): -0.290 -0.086 -0.591 -0.477 0.052 -0.284 RESID 18 (A): 0.057 0.046 1.870 -0.021 0.839 -0.373 RESID 19 (A): 2.053 0.126 1.407 0.446 -0.192 0.697 RESID 20 (D): 0.707 0.256 -0.808 0.096 -0.460 -0.053 RESID 21 (Y): -1.425 -0.419 -0.965 0.017 0.079 1.008 RESID 22 (Q): -0.200 -0.078 0.273 0.031 -0.441 -0.297 RESID 23 (Q): -0.367 0.053 -0.741 0.519 1.144 -0.153 RESID 24 (L): 0.682 0.216 -1.121 0.826 0.671 0.927 RESID 25 (R): -2.255 -0.162 -1.101 0.219 -0.199 0.085 RESID 26 (E): -2.760 -0.124 0.327 0.052 0.052 -0.194 RESID 27 (R): -0.968 0.021 0.327 0.574 0.384 0.338 RESID 28 (L): 1.128 0.107 0.069 0.427 1.013 0.030 RESID 29 (I): -1.841 -0.173 -0.166 0.388 0.248 0.523 RESID 30 (Q): -1.899 0.171 0.185 -0.593 0.138 -0.689 RESID 31 (E): -0.996 -0.089 0.100 0.367 0.602 0.500 RESID 32 (L): -1.672 0.060 -0.252 -0.666 -0.692 0.047 RESID 33 (N): 1.020 0.042 -0.258 -0.163 -0.448 0.100 RESID 34 (L): -0.048 0.055 0.973 -0.415 -0.706 -0.764 RESID 35 (T): 3.150 -0.073 1.163 1.101 -1.475 0.032 RESID 36 (P): ----- -0.662 ----- 1.036 -0.069 ----- RESID 37 (Q): -2.810 -0.087 -0.519 0.511 -0.882 0.346 RESID 38 (Q): -1.608 -0.162 -0.706 -0.731 0.677 0.159 RESID 39 (L): -0.718 -0.340 -0.139 0.359 -1.038 -1.140 RESID 40 (H): 1.197 -0.151 0.473 0.128 -0.622 -0.345 RESID 41 (E): ----- 0.233 ----- ----- ----- ----- RESID 42 (E): -3.253 0.321 0.624 0.959 0.255 1.884 RESID 43 (S): 0.552 -0.256 -0.183 1.224 -0.386 -0.251 RESID 44 (N): -1.854 -0.182 0.710 -0.146 -0.467 0.315 RESID 45 (L): 3.096 -0.318 -0.415 -0.396 0.373 0.707 RESID 46 (I): -0.710 -0.102 1.592 -0.489 -1.154 0.003 RESID 47 (Q): 3.310 -0.204 1.035 0.150 -0.223 -0.518 RESID 48 (A): -2.919 -0.244 -1.011 0.305 -1.814 0.266 RESID 49 (G): -3.009 ----- 2.244 -0.481 ----- -0.856 RESID 50 (L): 1.125 -0.665 -1.339 2.058 -4.199 1.060 RESID 54 (R): -0.562 0.144 1.105 0.518 -0.131 -0.569 RESID 55 (L): -0.986 -0.107 0.112 0.621 0.303 0.723 RESID 56 (M): 1.084 0.245 -0.165 0.175 -0.312 -0.343 RESID 57 (R): 0.567 0.099 1.063 0.494 -0.051 -0.383 RESID 58 (W): 2.536 0.202 0.323 2.074 -0.928 0.579 RESID 59 (L): 1.425 -0.111 0.675 2.315 -0.639 0.688 RESID 60 (H): -0.743 -0.011 0.520 1.068 0.414 0.108 RESID 61 (W): 0.987 -0.328 1.941 1.856 -0.765 0.793 RESID 62 (F): 2.185 0.263 0.387 2.009 0.583 1.119 RESID 63 (R): 0.448 -0.210 1.968 0.234 -0.428 0.560 RESID 64 (K): 3.932 -0.202 0.640 0.593 -0.800 0.970 RESID 65 (N): -0.407 -0.249 -1.213 1.745 0.232 -0.501 RESID 66 (G): 0.221 ----- 0.188 0.631 ----- 0.031 RESID 67 (Y): -1.548 -0.027 0.072 0.281 0.225 0.057 RESID 68 (R): -1.097 -0.042 -0.506 -0.063 -0.121 -0.429 RESID 69 (L): -0.708 0.151 -1.153 -0.348 0.432 -0.403 RESID 70 (T): -6.934 0.239 -0.217 -1.692 1.923 -0.111 RESID 71 (L): -4.418 -0.078 0.429 0.343 -0.137 -0.010 RESID 72 (R): -3.618 -0.200 0.708 -0.980 -0.136 -0.143 RESID 73 (E): -0.762 -0.142 -0.467 -0.617 0.988 -0.762 RESID 74 (L): -1.767 -0.390 -0.484 0.171 0.146 0.108 RESID 75 (Y): -4.394 -0.314 -1.000 0.324 1.859 0.292 RESID 76 (A): -1.771 -0.170 0.558 0.672 -1.078 -0.046 RESID 77 (A): -2.750 ----- -0.667 -0.151 -0.920 -1.262 RESID 78 (P): ----- 0.203 ----- -1.048 -1.215 ----- RESID 79 (T): 0.144 -0.049 -1.481 -1.516 -0.252 0.553 RESID 80 (L): 0.394 -0.725 0.053 1.093 -0.411 0.598 RESID 81 (A): -1.892 0.048 2.383 0.372 0.208 -0.229 RESID 82 (A): -0.357 0.073 2.288 -0.222 0.739 0.440 RESID 83 (W): 4.942 0.273 0.171 -0.630 -0.076 0.718 RESID 84 (N): 0.607 1.217 0.045 0.742 1.296 1.183 RESID 85 (Q): -2.622 0.021 0.766 0.205 -0.769 -0.223 RESID 86 (L): 1.891 0.108 -0.002 0.372 0.474 -0.237 RESID 87 (M): 1.271 -0.379 -0.079 2.150 2.740 0.567 RESID 88 (L): -4.193 -0.187 0.329 -1.058 0.331 -0.312 RESID 89 (S): -0.361 -0.258 -0.111 -0.742 0.723 -0.249 RESID 90 (R): 1.355 0.340 0.854 -2.550 -1.533 -0.210 RESID 91 (S): 1.771 ----- 1.121 1.135 -0.282 -0.088 RESID 92 (P): ----- 0.050 ----- -0.072 -0.033 ----- DATA CS_STAT_INFO N RMS: 2.173 ppm Count: 71 Average Difference: 0.478 +/- 2.135 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 75 Average Difference: 0.036 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.937 ppm Count: 71 Average Difference: -0.197 +/- 0.923 ppm DATA CS_STAT_INFO CA RMS: 0.920 ppm Count: 74 Average Difference: -0.253 +/- 0.891 ppm DATA CS_STAT_INFO CB RMS: 0.943 ppm Count: 72 Average Difference: 0.088 +/- 0.945 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 71 Average Difference: -0.095 +/- 0.580 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.857 119.857 117.221 2.636 RESID 15 (N): HA 4.719 4.719 4.912 -0.193 RESID 15 (N): C 175.735 175.735 175.521 0.214 RESID 15 (N): CA 53.556 53.556 52.494 1.062 RESID 15 (N): CB 38.731 38.731 39.287 -0.556 RESID 15 (N): H 8.425 8.425 8.322 0.103 RESID 16 (R): N 122.030 122.030 122.444 -0.414 RESID 16 (R): HA 4.211 4.211 4.019 0.192 RESID 16 (R): C 176.669 176.669 178.600 -1.931 RESID 16 (R): CA 57.735 57.735 60.213 -2.478 RESID 16 (R): CB 30.224 30.224 30.043 0.181 RESID 16 (R): H 8.347 8.347 8.793 -0.447 RESID 17 (H): N 118.590 118.590 117.469 1.121 RESID 17 (H): HA 4.563 4.563 4.561 0.002 RESID 17 (H): C 176.284 176.284 176.985 -0.701 RESID 17 (H): CA 58.394 58.394 57.515 0.879 RESID 17 (H): CB 30.362 30.362 29.768 0.594 RESID 17 (H): H 8.395 8.395 8.481 -0.086 RESID 18 (A): N 122.047 122.047 120.790 1.257 RESID 18 (A): HA 4.182 4.182 4.277 -0.095 RESID 18 (A): C 180.003 180.003 178.145 1.858 RESID 18 (A): CA 54.294 54.294 53.927 0.367 RESID 18 (A): CB 18.849 18.849 18.045 0.804 RESID 18 (A): H 8.436 8.436 8.596 -0.160 RESID 19 (A): N 122.607 122.607 120.795 1.812 RESID 19 (A): HA 4.275 4.275 4.098 0.177 RESID 19 (A): C 180.295 180.295 178.993 1.302 RESID 19 (A): CA 55.040 55.040 54.757 0.283 RESID 19 (A): CB 18.267 18.267 18.439 -0.172 RESID 19 (A): H 8.402 8.402 7.632 0.770 RESID 20 (D): N 118.796 118.796 118.464 0.332 RESID 20 (D): HA 4.837 4.837 4.656 0.181 RESID 20 (D): C 177.313 177.313 177.677 -0.364 RESID 20 (D): CA 56.725 56.725 56.205 0.520 RESID 20 (D): CB 40.189 40.189 41.277 -1.088 RESID 20 (D): H 8.317 8.317 8.194 0.123 RESID 21 (Y): N 120.958 120.958 121.093 -0.135 RESID 21 (Y): HA 4.058 4.058 4.382 -0.324 RESID 21 (Y): C 176.282 176.282 177.282 -1.000 RESID 21 (Y): CA 61.892 61.892 60.992 0.900 RESID 21 (Y): CB 38.655 38.655 38.521 0.134 RESID 21 (Y): H 8.679 8.679 7.582 1.097 RESID 22 (Q): N 117.715 117.715 119.054 -1.339 RESID 22 (Q): HA 3.826 3.826 4.023 -0.197 RESID 22 (Q): C 178.197 178.197 178.176 0.021 RESID 22 (Q): CA 59.110 59.110 59.577 -0.467 RESID 22 (Q): CB 27.430 27.430 27.752 -0.322 RESID 22 (Q): H 8.236 8.236 8.035 0.201 RESID 23 (Q): N 118.526 118.526 118.563 -0.037 RESID 23 (Q): HA 4.100 4.100 4.030 0.070 RESID 23 (Q): C 177.521 177.521 178.546 -1.025 RESID 23 (Q): CA 58.915 58.915 59.161 -0.246 RESID 23 (Q): CB 29.032 29.032 27.903 1.129 RESID 23 (Q): H 8.003 8.003 7.925 0.078 RESID 24 (L): N 121.914 121.914 120.874 1.040 RESID 24 (L): HA 3.444 3.444 3.227 0.217 RESID 24 (L): C 176.882 176.882 178.015 -1.133 RESID 24 (L): CA 58.115 58.115 57.704 0.411 RESID 24 (L): CB 41.704 41.704 41.443 0.261 RESID 24 (L): H 8.031 8.031 7.707 0.324 RESID 25 (R): N 116.645 116.645 119.034 -2.389 RESID 25 (R): HA 3.395 3.395 3.565 -0.170 RESID 25 (R): C 177.469 177.469 178.516 -1.047 RESID 25 (R): CA 60.246 60.246 60.028 0.218 RESID 25 (R): CB 29.925 29.925 30.100 -0.175 RESID 25 (R): H 7.981 7.981 8.159 -0.178 RESID 26 (E): N 115.943 115.943 118.390 -2.447 RESID 26 (E): HA 3.832 3.832 3.936 -0.104 RESID 26 (E): C 179.682 179.682 179.242 0.440 RESID 26 (E): CA 59.517 59.517 59.328 0.189 RESID 26 (E): CB 29.439 29.439 29.448 -0.009 RESID 26 (E): H 8.160 8.160 8.187 -0.027 RESID 27 (R): N 118.766 118.766 120.068 -1.302 RESID 27 (R): HA 4.144 4.144 4.192 -0.048 RESID 27 (R): C 179.241 179.241 178.477 0.764 RESID 27 (R): CA 58.855 58.855 57.737 1.118 RESID 27 (R): CB 29.996 29.996 29.668 0.328 RESID 27 (R): H 8.283 8.283 7.762 0.521 RESID 28 (L): N 122.077 122.077 120.840 1.237 RESID 28 (L): HA 4.106 4.106 3.941 0.165 RESID 28 (L): C 178.766 178.766 179.007 -0.241 RESID 28 (L): CA 58.558 58.558 58.098 0.460 RESID 28 (L): CB 42.514 42.514 41.418 1.096 RESID 28 (L): H 8.389 8.389 8.129 0.260 RESID 29 (I): N 117.586 117.586 118.777 -1.191 RESID 29 (I): HA 3.339 3.339 3.569 -0.230 RESID 29 (I): C 177.927 177.927 177.733 0.194 RESID 29 (I): CA 66.203 66.203 66.052 0.151 RESID 29 (I): CB 37.823 37.823 37.568 0.255 RESID 29 (I): H 7.914 7.914 8.063 -0.149 RESID 30 (Q): N 116.395 116.395 118.621 -2.226 RESID 30 (Q): HA 4.157 4.157 4.119 0.038 RESID 30 (Q): C 179.400 179.400 178.647 0.753 RESID 30 (Q): CA 58.410 58.410 58.271 0.139 RESID 30 (Q): CB 28.804 28.804 28.293 0.512 RESID 30 (Q): H 7.287 7.287 7.616 -0.329 RESID 31 (E): N 120.336 120.336 121.535 -1.199 RESID 31 (E): HA 4.023 4.023 4.156 -0.133 RESID 31 (E): C 178.395 178.395 179.037 -0.642 RESID 31 (E): CA 59.377 59.377 59.042 0.335 RESID 31 (E): CB 30.436 30.436 29.620 0.816 RESID 31 (E): H 8.814 8.814 8.512 0.302 RESID 32 (L): N 115.139 115.139 117.191 -2.052 RESID 32 (L): HA 4.377 4.377 4.661 -0.284 RESID 32 (L): C 176.033 176.033 176.956 -0.923 RESID 32 (L): CA 54.101 54.101 54.778 -0.677 RESID 32 (L): CB 41.354 41.354 42.044 -0.690 RESID 32 (L): H 8.109 8.109 8.164 -0.055 RESID 33 (N): N 116.751 116.751 114.953 1.798 RESID 33 (N): HA 4.453 4.453 4.406 0.047 RESID 33 (N): C 174.288 174.288 174.527 -0.239 RESID 33 (N): CA 54.024 54.024 53.887 0.137 RESID 33 (N): CB 36.929 36.929 37.574 -0.645 RESID 33 (N): H 7.796 7.796 7.473 0.323 RESID 34 (L): N 117.139 117.139 117.979 -0.840 RESID 34 (L): HA 4.787 4.787 4.603 0.184 RESID 34 (L): C 176.521 176.521 175.969 0.552 RESID 34 (L): CA 53.079 53.079 53.392 -0.313 RESID 34 (L): CB 44.673 44.673 45.704 -1.031 RESID 34 (L): H 7.728 7.728 8.584 -0.856 RESID 35 (T): N 110.751 110.751 110.763 -0.012 RESID 35 (T): HA 4.803 4.803 4.804 -0.001 RESID 35 (T): C 174.438 174.438 174.280 0.158 RESID 35 (T): CA 59.445 59.445 58.743 0.702 RESID 35 (T): CB 68.651 68.651 69.093 -0.442 RESID 35 (T): H 8.001 8.001 7.916 0.085 RESID 36 (P): HA 4.077 4.077 4.132 -0.055 RESID 36 (P): CA 65.645 65.645 65.710 -0.065 RESID 36 (P): CB 31.632 31.632 31.794 -0.162 RESID 37 (Q): N 112.874 112.874 113.116 -0.242 RESID 37 (Q): HA 4.105 4.105 4.308 -0.203 RESID 37 (Q): C 176.960 176.960 176.953 0.007 RESID 37 (Q): CA 57.891 57.891 56.340 1.552 RESID 37 (Q): CB 27.902 27.902 28.306 -0.404 RESID 37 (Q): H 8.005 8.005 8.384 -0.379 RESID 38 (Q): N 116.477 116.477 120.347 -3.870 RESID 38 (Q): HA 4.187 4.187 4.328 -0.141 RESID 38 (Q): C 175.508 175.508 176.057 -0.549 RESID 38 (Q): CA 56.398 56.398 56.861 -0.463 RESID 38 (Q): CB 31.126 31.126 29.959 1.167 RESID 38 (Q): H 7.663 7.663 7.726 -0.063 RESID 39 (L): N 120.726 120.726 122.741 -2.015 RESID 39 (L): HA 4.371 4.371 4.375 -0.004 RESID 39 (L): C 174.277 174.277 174.794 -0.517 RESID 39 (L): CA 53.959 53.959 53.730 0.229 RESID 39 (L): CB 41.610 41.610 41.533 0.077 RESID 39 (L): H 7.286 7.286 7.396 -0.110 RESID 40 (H): N 124.680 124.680 125.004 -0.324 RESID 40 (H): HA 4.808 4.808 4.534 0.274 RESID 40 (H): C 176.727 176.727 176.247 0.480 RESID 40 (H): CA 54.762 54.762 56.596 -1.834 RESID 40 (H): CB 31.521 31.521 32.636 -1.115 RESID 40 (H): H 8.158 8.158 7.678 0.480 RESID 41 (E): HA 4.029 4.029 4.005 0.024 RESID 42 (E): N 113.813 113.813 115.767 -1.954 RESID 42 (E): HA 4.547 4.547 4.336 0.211 RESID 42 (E): C 176.680 176.680 176.017 0.663 RESID 42 (E): CA 55.313 55.313 55.480 -0.167 RESID 42 (E): CB 29.165 29.165 28.631 0.534 RESID 42 (E): H 8.808 8.808 8.520 0.288 RESID 43 (S): N 118.066 118.066 117.717 0.349 RESID 43 (S): HA 4.088 4.088 4.452 -0.364 RESID 43 (S): C 173.663 173.663 173.890 -0.227 RESID 43 (S): CA 60.156 60.156 57.556 2.600 RESID 43 (S): CB 62.827 62.827 64.537 -1.710 RESID 43 (S): H 7.485 7.485 7.854 -0.369 RESID 44 (N): N 123.218 123.218 124.682 -1.464 RESID 44 (N): HA 4.392 4.392 4.851 -0.459 RESID 44 (N): C 176.926 176.926 176.739 0.187 RESID 44 (N): CA 53.987 53.987 53.691 0.296 RESID 44 (N): CB 38.433 38.433 38.119 0.314 RESID 44 (N): H 8.811 8.811 8.823 -0.012 RESID 45 (L): N 128.735 128.735 124.955 3.780 RESID 45 (L): HA 3.722 3.722 3.928 -0.206 RESID 45 (L): C 178.143 178.143 178.134 0.009 RESID 45 (L): CA 57.149 57.149 58.239 -1.090 RESID 45 (L): CB 42.250 42.250 41.675 0.575 RESID 45 (L): H 9.385 9.385 8.738 0.647 RESID 46 (I): N 119.379 119.379 116.765 2.614 RESID 46 (I): HA 4.187 4.187 4.156 0.031 RESID 46 (I): C 180.926 180.926 178.769 2.157 RESID 46 (I): CA 63.814 63.814 64.146 -0.332 RESID 46 (I): CB 36.709 36.709 37.812 -1.103 RESID 46 (I): H 7.659 7.659 8.156 -0.497 RESID 47 (Q): N 121.737 121.737 117.999 3.738 RESID 47 (Q): HA 3.989 3.989 4.260 -0.271 RESID 47 (Q): C 177.739 177.739 176.321 1.418 RESID 47 (Q): CA 58.033 58.033 57.266 0.767 RESID 47 (Q): CB 27.985 27.985 28.921 -0.936 RESID 47 (Q): H 8.161 8.161 7.801 0.360 RESID 48 (A): N 117.777 117.777 121.518 -3.741 RESID 48 (A): HA 4.260 4.260 4.548 -0.288 RESID 48 (A): C 176.582 176.582 177.986 -1.404 RESID 48 (A): CA 52.710 52.710 52.541 0.169 RESID 48 (A): CB 18.601 18.601 20.252 -1.651 RESID 48 (A): H 7.448 7.448 7.305 0.143 RESID 49 (G): N 102.932 102.932 105.636 -2.704 RESID 49 (G): C 174.451 174.451 172.598 1.853 RESID 49 (G): CA 44.967 44.967 45.097 -0.130 RESID 49 (G): H 7.445 7.445 8.290 -0.845 RESID 50 (L): N 123.058 123.058 121.055 2.003 RESID 50 (L): HA 4.257 4.257 4.830 -0.573 RESID 50 (L): C 173.460 173.460 174.333 -0.873 RESID 50 (L): CA 55.909 55.909 54.152 1.757 RESID 50 (L): CB 41.454 41.454 46.464 -5.010 RESID 50 (L): H 8.545 8.545 7.455 1.090 RESID 54 (R): N 121.407 121.407 121.655 -0.248 RESID 54 (R): HA 4.088 4.088 4.063 0.025 RESID 54 (R): C 179.647 179.647 178.459 1.188 RESID 54 (R): CA 59.615 59.615 59.160 0.455 RESID 54 (R): CB 30.633 30.633 30.764 -0.131 RESID 54 (R): H 8.412 8.412 8.645 -0.233 RESID 55 (L): N 121.118 121.118 121.189 -0.071 RESID 55 (L): HA 4.332 4.332 4.610 -0.278 RESID 55 (L): C 178.416 178.416 178.288 0.128 RESID 55 (L): CA 59.035 59.035 58.194 0.841 RESID 55 (L): CB 41.718 41.718 42.424 -0.706 RESID 55 (L): H 9.050 9.050 8.440 0.610 RESID 56 (M): N 117.969 117.969 118.963 -0.994 RESID 56 (M): HA 4.284 4.284 4.091 0.193 RESID 56 (M): C 178.301 178.301 178.162 0.139 RESID 56 (M): CA 57.927 57.927 58.966 -1.039 RESID 56 (M): CB 31.317 31.317 32.278 -0.961 RESID 56 (M): H 7.875 7.875 7.998 -0.123 RESID 57 (R): N 119.532 119.532 119.511 0.021 RESID 57 (R): HA 4.096 4.096 4.103 -0.007 RESID 57 (R): C 180.458 180.458 178.285 2.173 RESID 57 (R): CA 59.770 59.770 59.180 0.590 RESID 57 (R): CB 29.520 29.520 29.466 0.054 RESID 57 (R): H 7.609 7.609 8.203 -0.594 RESID 58 (W): N 121.820 121.820 119.077 2.743 RESID 58 (W): HA 4.465 4.465 4.448 0.017 RESID 58 (W): C 177.973 177.973 178.458 -0.485 RESID 58 (W): CA 61.063 61.063 59.467 1.596 RESID 58 (W): CB 28.348 28.348 29.574 -1.226 RESID 58 (W): H 8.207 8.207 7.337 0.870 RESID 59 (L): N 121.654 121.654 121.501 0.153 RESID 59 (L): HA 4.274 4.274 4.206 0.068 RESID 59 (L): C 178.823 178.823 178.286 0.537 RESID 59 (L): CA 59.044 59.044 58.418 0.626 RESID 59 (L): CB 40.851 40.851 41.512 -0.661 RESID 59 (L): H 8.599 8.599 8.375 0.224 RESID 60 (H): N 116.952 116.952 118.482 -1.530 RESID 60 (H): HA 4.389 4.389 4.204 0.185 RESID 60 (H): C 177.635 177.635 177.238 0.397 RESID 60 (H): CA 59.755 59.755 60.421 -0.666 RESID 60 (H): CB 30.083 30.083 30.161 -0.078 RESID 60 (H): H 7.909 7.909 8.313 -0.404 RESID 61 (W): N 123.194 123.194 121.598 1.596 RESID 61 (W): HA 4.032 4.032 4.184 -0.152 RESID 61 (W): C 179.298 179.298 178.191 1.107 RESID 61 (W): CA 62.541 62.541 61.269 1.272 RESID 61 (W): CB 28.839 28.839 29.092 -0.253 RESID 61 (W): H 8.142 8.142 7.611 0.531 RESID 62 (F): N 120.038 120.038 117.877 2.161 RESID 62 (F): HA 4.205 4.205 3.663 0.542 RESID 62 (F): C 179.080 179.080 178.552 0.528 RESID 62 (F): CA 63.629 63.629 62.117 1.512 RESID 62 (F): CB 38.664 38.664 38.266 0.398 RESID 62 (F): H 9.447 9.447 8.577 0.870 RESID 63 (R): N 118.560 118.560 118.259 0.301 RESID 63 (R): HA 4.258 4.258 4.451 -0.193 RESID 63 (R): C 181.328 181.328 179.337 1.991 RESID 63 (R): CA 59.257 59.257 58.768 0.489 RESID 63 (R): CB 29.697 29.697 30.149 -0.452 RESID 63 (R): H 8.665 8.665 8.715 -0.050 RESID 64 (K): N 122.759 122.759 119.090 3.669 RESID 64 (K): HA 4.019 4.019 4.112 -0.093 RESID 64 (K): C 177.595 177.595 176.599 0.996 RESID 64 (K): CA 58.651 58.651 57.868 0.783 RESID 64 (K): CB 31.510 31.510 32.109 -0.599 RESID 64 (K): H 8.690 8.690 7.661 1.029 RESID 65 (N): N 115.681 115.681 115.568 0.113 RESID 65 (N): HA 4.532 4.532 4.648 -0.116 RESID 65 (N): C 173.405 173.405 174.806 -1.401 RESID 65 (N): CA 53.685 53.685 52.754 0.931 RESID 65 (N): CB 39.038 39.038 39.130 -0.092 RESID 65 (N): H 7.246 7.246 7.656 -0.410 RESID 66 (G): N 105.186 105.186 105.653 -0.467 RESID 66 (G): C 173.869 173.869 174.173 -0.304 RESID 66 (G): CA 45.539 45.539 44.830 0.709 RESID 66 (G): H 7.603 7.603 7.442 0.161 RESID 67 (Y): N 119.699 119.699 121.413 -1.714 RESID 67 (Y): HA 4.542 4.542 4.375 0.167 RESID 67 (Y): C 175.838 175.838 175.865 -0.027 RESID 67 (Y): CA 57.858 57.858 58.657 -0.799 RESID 67 (Y): CB 38.564 38.564 38.100 0.464 RESID 67 (Y): H 8.248 8.248 8.036 0.212 RESID 68 (R): N 125.588 125.588 125.048 0.540 RESID 68 (R): HA 4.389 4.389 4.447 -0.058 RESID 68 (R): C 174.479 174.479 174.757 -0.278 RESID 68 (R): CA 55.649 55.649 55.312 0.337 RESID 68 (R): CB 28.357 28.357 28.903 -0.546 RESID 68 (R): H 8.550 8.550 9.664 -1.113 RESID 69 (L): N 122.034 122.034 122.138 -0.104 RESID 69 (L): HA 4.711 4.711 4.445 0.266 RESID 69 (L): C 175.630 175.630 176.946 -1.316 RESID 69 (L): CA 53.367 53.367 54.104 -0.737 RESID 69 (L): CB 44.286 44.286 42.931 1.355 RESID 69 (L): H 7.421 7.421 7.711 -0.290 RESID 70 (T): N 109.789 109.789 118.602 -8.813 RESID 70 (T): HA 4.721 4.721 4.413 0.308 RESID 70 (T): C 174.636 174.636 175.136 -0.500 RESID 70 (T): CA 59.377 59.377 62.262 -2.885 RESID 70 (T): CB 72.180 72.180 69.895 2.285 RESID 70 (T): H 8.163 8.163 9.276 -1.113 RESID 71 (L): N 122.563 122.563 126.495 -3.932 RESID 71 (L): HA 3.885 3.885 4.035 -0.150 RESID 71 (L): C 178.632 178.632 178.296 0.336 RESID 71 (L): CA 58.196 58.196 58.688 -0.492 RESID 71 (L): CB 41.940 41.940 42.292 -0.352 RESID 71 (L): H 8.825 8.825 8.769 0.056 RESID 72 (R): N 115.949 115.949 117.745 -1.796 RESID 72 (R): HA 3.876 3.876 4.383 -0.507 RESID 72 (R): C 178.893 178.893 178.341 0.552 RESID 72 (R): CA 59.147 59.147 58.214 0.933 RESID 72 (R): CB 29.631 29.631 29.557 0.074 RESID 72 (R): H 8.244 8.244 8.723 -0.479 RESID 73 (E): N 117.665 117.665 120.417 -2.752 RESID 73 (E): HA 3.951 3.951 4.058 -0.107 RESID 73 (E): C 178.762 178.762 178.769 -0.007 RESID 73 (E): CA 59.092 59.092 59.492 -0.400 RESID 73 (E): CB 29.739 29.739 29.275 0.464 RESID 73 (E): H 7.461 7.461 7.659 -0.198 RESID 74 (L): N 117.724 117.724 118.392 -0.668 RESID 74 (L): HA 3.898 3.898 4.339 -0.441 RESID 74 (L): C 179.355 179.355 179.806 -0.451 RESID 74 (L): CA 57.469 57.469 57.178 0.291 RESID 74 (L): CB 41.619 41.619 41.824 -0.205 RESID 74 (L): H 7.413 7.413 7.396 0.017 RESID 75 (Y): N 114.976 114.976 117.927 -2.951 RESID 75 (Y): HA 4.054 4.054 4.430 -0.376 RESID 75 (Y): C 176.656 176.656 176.744 -0.088 RESID 75 (Y): CA 60.638 60.638 59.605 1.033 RESID 75 (Y): CB 39.688 39.688 37.490 2.198 RESID 75 (Y): H 8.086 8.086 7.605 0.481 RESID 76 (A): N 119.116 119.116 120.238 -1.122 RESID 76 (A): HA 4.052 4.052 4.389 -0.337 RESID 76 (A): C 178.156 178.156 177.219 0.937 RESID 76 (A): CA 54.468 54.468 53.188 1.280 RESID 76 (A): CB 18.535 18.535 19.896 -1.361 RESID 76 (A): H 7.776 7.776 7.503 0.273 RESID 77 (A): N 116.862 116.862 120.949 -4.087 RESID 77 (A): C 173.737 173.737 174.663 -0.926 RESID 77 (A): CA 49.713 49.713 49.638 0.075 RESID 77 (A): CB 19.226 19.226 20.040 -0.814 RESID 77 (A): H 6.706 6.706 7.699 -0.993 RESID 78 (P): HA 5.018 5.018 4.825 0.193 RESID 78 (P): CA 61.523 61.523 62.546 -1.023 RESID 78 (P): CB 28.845 28.845 30.570 -1.725 RESID 79 (T): N 111.947 111.947 112.741 -0.794 RESID 79 (T): HA 4.396 4.396 4.705 -0.309 RESID 79 (T): C 173.000 173.000 174.426 -1.426 RESID 79 (T): CA 58.059 58.059 59.787 -1.728 RESID 79 (T): CB 72.247 72.247 72.382 -0.135 RESID 79 (T): H 7.664 7.664 7.191 0.473 RESID 80 (L): N 123.227 123.227 124.139 -0.912 RESID 80 (L): HA 3.747 3.747 3.955 -0.208 RESID 80 (L): C 179.028 179.028 178.060 0.968 RESID 80 (L): CA 58.209 58.209 57.910 0.299 RESID 80 (L): CB 41.579 41.579 41.507 0.072 RESID 80 (L): H 9.609 9.609 8.494 1.115 RESID 81 (A): N 119.663 119.663 122.247 -2.584 RESID 81 (A): HA 4.141 4.141 4.080 0.061 RESID 81 (A): C 181.038 181.038 179.275 1.763 RESID 81 (A): CA 54.876 54.876 55.120 -0.244 RESID 81 (A): CB 18.428 18.428 18.241 0.187 RESID 81 (A): H 8.831 8.831 8.093 0.738 RESID 82 (A): N 122.181 122.181 120.724 1.457 RESID 82 (A): HA 4.225 4.225 4.317 -0.092 RESID 82 (A): C 181.868 181.868 179.764 2.104 RESID 82 (A): CA 54.808 54.808 54.524 0.284 RESID 82 (A): CB 19.088 19.088 18.549 0.539 RESID 82 (A): H 8.272 8.272 7.746 0.526 RESID 83 (W): N 123.399 123.399 120.017 3.382 RESID 83 (W): HA 4.543 4.543 4.315 0.228 RESID 83 (W): C 178.633 178.633 178.626 0.007 RESID 83 (W): CA 59.562 59.562 58.491 1.071 RESID 83 (W): CB 28.301 28.301 28.531 -0.230 RESID 83 (W): H 9.378 9.378 8.294 1.083 RESID 84 (N): N 118.250 118.250 117.722 0.528 RESID 84 (N): HA 4.616 4.616 4.275 0.341 RESID 84 (N): C 177.231 177.231 177.404 -0.173 RESID 84 (N): CA 57.096 57.096 57.033 0.063 RESID 84 (N): CB 39.229 39.229 38.267 0.962 RESID 84 (N): H 9.136 9.136 8.912 0.224 RESID 85 (Q): N 116.261 116.261 118.499 -2.238 RESID 85 (Q): HA 4.011 4.011 4.115 -0.104 RESID 85 (Q): C 179.455 179.455 178.833 0.622 RESID 85 (Q): CA 58.748 58.748 58.382 0.366 RESID 85 (Q): CB 27.840 27.840 28.564 -0.724 RESID 85 (Q): H 7.511 7.511 7.575 -0.064 RESID 86 (L): N 121.554 121.554 118.569 2.985 RESID 86 (L): HA 4.041 4.041 4.068 -0.027 RESID 86 (L): C 179.171 179.171 178.962 0.209 RESID 86 (L): CA 57.804 57.804 57.354 0.450 RESID 86 (L): CB 41.915 41.915 41.646 0.269 RESID 86 (L): H 8.172 8.172 8.243 -0.071 RESID 87 (M): N 117.874 117.874 115.998 1.876 RESID 87 (M): HA 3.752 3.752 4.336 -0.584 RESID 87 (M): C 178.221 178.221 177.981 0.240 RESID 87 (M): CA 59.481 59.481 59.144 0.337 RESID 87 (M): CB 34.875 34.875 33.624 1.251 RESID 87 (M): H 8.197 8.197 7.831 0.366 RESID 88 (L): N 117.598 117.598 120.244 -2.646 RESID 88 (L): HA 4.054 4.054 4.481 -0.427 RESID 88 (L): C 179.237 179.237 178.932 0.305 RESID 88 (L): CA 57.076 57.076 57.384 -0.308 RESID 88 (L): CB 42.395 42.395 42.614 -0.219 RESID 88 (L): H 7.902 7.902 8.706 -0.804 RESID 89 (S): N 113.195 113.195 116.019 -2.824 RESID 89 (S): HA 4.038 4.038 4.128 -0.090 RESID 89 (S): C 175.090 175.090 176.713 -1.623 RESID 89 (S): CA 59.901 59.901 61.220 -1.319 RESID 89 (S): CB 63.834 63.834 62.892 0.942 RESID 89 (S): H 7.958 7.958 7.766 0.192 RESID 90 (R): N 122.031 122.031 121.148 0.883 RESID 90 (R): HA 4.701 4.701 4.054 0.647 RESID 90 (R): C 175.695 175.695 175.769 -0.074 RESID 90 (R): CA 53.905 53.905 57.781 -3.876 RESID 90 (R): CB 29.631 29.631 30.652 -1.021 RESID 90 (R): H 7.923 7.923 7.590 0.333 RESID 91 (S): N 117.191 117.191 111.737 5.454 RESID 91 (S): C 172.914 172.914 172.037 0.877 RESID 91 (S): CA 57.104 57.104 58.985 -1.881 RESID 91 (S): CB 63.437 63.437 62.167 1.270 RESID 91 (S): H 7.752 7.752 7.685 0.067 RESID 92 (P): HA 4.420 4.420 4.470 -0.050 RESID 92 (P): CA 63.414 63.414 63.637 -0.223 RESID 92 (P): CB 31.895 31.895 32.236 -0.341 N HA C CA CB H RESID 16 (R): -0.414 0.192 -1.931 -2.478 0.181 -0.447 RESID 17 (H): 1.121 0.002 -0.701 0.879 0.594 -0.086 RESID 18 (A): 1.257 -0.095 1.858 0.367 0.804 -0.160 RESID 19 (A): 1.812 0.177 1.302 0.283 -0.172 0.770 RESID 20 (D): 0.332 0.181 -0.364 0.520 -1.088 0.123 RESID 21 (Y): -0.135 -0.324 -1.000 0.900 0.134 1.097 RESID 22 (Q): -1.339 -0.197 0.021 -0.467 -0.322 0.201 RESID 23 (Q): -0.037 0.070 -1.025 -0.246 1.129 0.078 RESID 24 (L): 1.040 0.217 -1.133 0.411 0.261 0.324 RESID 25 (R): -2.389 -0.170 -1.047 0.218 -0.175 -0.178 RESID 26 (E): -2.447 -0.104 0.440 0.189 -0.009 -0.027 RESID 27 (R): -1.302 -0.048 0.764 1.118 0.328 0.521 RESID 28 (L): 1.237 0.165 -0.241 0.460 1.096 0.260 RESID 29 (I): -1.191 -0.230 0.194 0.151 0.255 -0.149 RESID 30 (Q): -2.226 0.038 0.753 0.139 0.512 -0.329 RESID 31 (E): -1.199 -0.133 -0.642 0.335 0.816 0.302 RESID 32 (L): -2.052 -0.284 -0.923 -0.677 -0.690 -0.055 RESID 33 (N): 1.798 0.047 -0.239 0.137 -0.645 0.323 RESID 34 (L): -0.840 0.184 0.552 -0.313 -1.031 -0.856 RESID 35 (T): -0.012 -0.001 0.158 0.702 -0.442 0.085 RESID 36 (P): ----- -0.055 ----- -0.065 -0.162 ----- RESID 37 (Q): -0.242 -0.203 0.007 1.552 -0.404 -0.379 RESID 38 (Q): -3.870 -0.141 -0.549 -0.463 1.167 -0.063 RESID 39 (L): -2.015 -0.004 -0.517 0.229 0.077 -0.110 RESID 40 (H): -0.324 0.274 0.480 -1.834 -1.115 0.480 RESID 41 (E): ----- 0.024 ----- ----- ----- ----- RESID 42 (E): -1.954 0.211 0.663 -0.167 0.534 0.288 RESID 43 (S): 0.349 -0.364 -0.227 2.600 -1.710 -0.369 RESID 44 (N): -1.464 -0.459 0.187 0.296 0.314 -0.012 RESID 45 (L): 3.780 -0.206 0.009 -1.090 0.575 0.647 RESID 46 (I): 2.614 0.031 2.157 -0.332 -1.103 -0.497 RESID 47 (Q): 3.738 -0.271 1.418 0.767 -0.936 0.360 RESID 48 (A): -3.741 -0.288 -1.404 0.169 -1.651 0.143 RESID 49 (G): -2.704 ----- 1.853 -0.130 ----- -0.845 RESID 50 (L): 2.003 -0.573 -0.873 1.757 -5.010 1.090 RESID 54 (R): -0.248 0.025 1.188 0.455 -0.131 -0.233 RESID 55 (L): -0.071 -0.278 0.128 0.841 -0.706 0.610 RESID 56 (M): -0.994 0.193 0.139 -1.039 -0.961 -0.123 RESID 57 (R): 0.021 -0.007 2.173 0.590 0.054 -0.594 RESID 58 (W): 2.743 0.017 -0.485 1.596 -1.226 0.870 RESID 59 (L): 0.153 0.068 0.537 0.626 -0.661 0.224 RESID 60 (H): -1.530 0.185 0.397 -0.666 -0.078 -0.404 RESID 61 (W): 1.596 -0.152 1.107 1.272 -0.253 0.531 RESID 62 (F): 2.161 0.542 0.528 1.512 0.398 0.870 RESID 63 (R): 0.301 -0.193 1.991 0.489 -0.452 -0.050 RESID 64 (K): 3.669 -0.093 0.996 0.783 -0.599 1.029 RESID 65 (N): 0.113 -0.116 -1.401 0.931 -0.092 -0.410 RESID 66 (G): -0.467 ----- -0.304 0.709 ----- 0.161 RESID 67 (Y): -1.714 0.167 -0.027 -0.799 0.464 0.212 RESID 68 (R): 0.540 -0.058 -0.278 0.337 -0.546 -1.113 RESID 69 (L): -0.104 0.266 -1.316 -0.737 1.355 -0.290 RESID 70 (T): -8.813 0.308 -0.500 -2.885 2.285 -1.113 RESID 71 (L): -3.932 -0.150 0.336 -0.492 -0.352 0.056 RESID 72 (R): -1.796 -0.507 0.552 0.933 0.074 -0.479 RESID 73 (E): -2.752 -0.107 -0.007 -0.400 0.464 -0.198 RESID 74 (L): -0.668 -0.441 -0.451 0.291 -0.205 0.017 RESID 75 (Y): -2.951 -0.376 -0.088 1.033 2.198 0.481 RESID 76 (A): -1.122 -0.337 0.937 1.280 -1.361 0.273 RESID 77 (A): -4.087 ----- -0.926 0.075 -0.814 -0.993 RESID 78 (P): ----- 0.193 ----- -1.023 -1.725 ----- RESID 79 (T): -0.794 -0.309 -1.426 -1.728 -0.135 0.473 RESID 80 (L): -0.912 -0.208 0.968 0.299 0.072 1.115 RESID 81 (A): -2.584 0.061 1.763 -0.244 0.187 0.738 RESID 82 (A): 1.457 -0.092 2.104 0.284 0.539 0.526 RESID 83 (W): 3.382 0.228 0.007 1.071 -0.230 1.083 RESID 84 (N): 0.528 0.341 -0.173 0.063 0.962 0.224 RESID 85 (Q): -2.238 -0.104 0.622 0.366 -0.724 -0.064 RESID 86 (L): 2.985 -0.027 0.209 0.450 0.269 -0.071 RESID 87 (M): 1.876 -0.584 0.240 0.337 1.251 0.366 RESID 88 (L): -2.646 -0.427 0.305 -0.308 -0.219 -0.804 RESID 89 (S): -2.824 -0.090 -1.623 -1.319 0.942 0.192 RESID 90 (R): 0.883 0.647 -0.074 -3.876 -1.021 0.333 RESID 91 (S): 5.454 ----- 0.877 -1.881 1.270 0.067 RESID 92 (P): ----- -0.050 ----- -0.223 -0.341 ----- DATA CS_STAT_INFO N RMS: 2.326 ppm Count: 71 Average Difference: 0.332 +/- 2.318 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 75 Average Difference: 0.042 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.961 ppm Count: 71 Average Difference: -0.130 +/- 0.959 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 74 Average Difference: -0.081 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 1.017 ppm Count: 72 Average Difference: 0.118 +/- 1.018 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 71 Average Difference: -0.087 +/- 0.523 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.857 119.857 117.606 2.251 RESID 15 (N): HA 4.719 4.719 4.673 0.046 RESID 15 (N): C 175.735 175.735 175.823 -0.088 RESID 15 (N): CA 53.556 53.556 54.565 -1.009 RESID 15 (N): CB 38.731 38.731 39.141 -0.410 RESID 15 (N): H 8.425 8.425 8.593 -0.168 RESID 16 (R): N 122.030 122.030 116.495 5.535 RESID 16 (R): HA 4.211 4.211 4.477 -0.266 RESID 16 (R): C 176.669 176.669 177.180 -0.511 RESID 16 (R): CA 57.735 57.735 57.028 0.707 RESID 16 (R): CB 30.224 30.224 30.514 -0.289 RESID 16 (R): H 8.347 8.347 8.250 0.097 RESID 17 (H): N 118.590 118.590 121.387 -2.797 RESID 17 (H): HA 4.563 4.563 4.694 -0.131 RESID 17 (H): C 176.284 176.284 176.803 -0.519 RESID 17 (H): CA 58.394 58.394 58.169 0.225 RESID 17 (H): CB 30.362 30.362 30.146 0.215 RESID 17 (H): H 8.395 8.395 8.652 -0.257 RESID 18 (A): N 122.047 122.047 123.236 -1.189 RESID 18 (A): HA 4.182 4.182 4.359 -0.177 RESID 18 (A): C 180.003 180.003 179.100 0.903 RESID 18 (A): CA 54.294 54.294 54.536 -0.242 RESID 18 (A): CB 18.849 18.849 18.036 0.813 RESID 18 (A): H 8.436 8.436 8.294 0.142 RESID 19 (A): N 122.607 122.607 122.203 0.404 RESID 19 (A): HA 4.275 4.275 3.964 0.311 RESID 19 (A): C 180.295 180.295 178.568 1.727 RESID 19 (A): CA 55.040 55.040 54.678 0.362 RESID 19 (A): CB 18.267 18.267 18.190 0.077 RESID 19 (A): H 8.402 8.402 8.030 0.372 RESID 20 (D): N 118.796 118.796 117.732 1.064 RESID 20 (D): HA 4.837 4.837 4.844 -0.007 RESID 20 (D): C 177.313 177.313 178.109 -0.796 RESID 20 (D): CA 56.725 56.725 56.170 0.555 RESID 20 (D): CB 40.189 40.189 40.944 -0.755 RESID 20 (D): H 8.317 8.317 8.713 -0.396 RESID 21 (Y): N 120.958 120.958 120.466 0.492 RESID 21 (Y): HA 4.058 4.058 4.455 -0.397 RESID 21 (Y): C 176.282 176.282 177.319 -1.037 RESID 21 (Y): CA 61.892 61.892 60.709 1.183 RESID 21 (Y): CB 38.655 38.655 37.648 1.007 RESID 21 (Y): H 8.679 8.679 8.169 0.510 RESID 22 (Q): N 117.715 117.715 118.711 -0.996 RESID 22 (Q): HA 3.826 3.826 3.397 0.429 RESID 22 (Q): C 178.197 178.197 177.865 0.332 RESID 22 (Q): CA 59.110 59.110 59.378 -0.268 RESID 22 (Q): CB 27.430 27.430 27.632 -0.202 RESID 22 (Q): H 8.236 8.236 7.715 0.521 RESID 23 (Q): N 118.526 118.526 118.448 0.078 RESID 23 (Q): HA 4.100 4.100 4.026 0.074 RESID 23 (Q): C 177.521 177.521 178.570 -1.049 RESID 23 (Q): CA 58.915 58.915 58.672 0.243 RESID 23 (Q): CB 29.032 29.032 28.156 0.876 RESID 23 (Q): H 8.003 8.003 7.663 0.340 RESID 24 (L): N 121.914 121.914 121.555 0.359 RESID 24 (L): HA 3.444 3.444 3.335 0.109 RESID 24 (L): C 176.882 176.882 178.132 -1.250 RESID 24 (L): CA 58.115 58.115 57.836 0.280 RESID 24 (L): CB 41.704 41.704 41.663 0.041 RESID 24 (L): H 8.031 8.031 7.527 0.504 RESID 25 (R): N 116.645 116.645 118.980 -2.335 RESID 25 (R): HA 3.395 3.395 3.788 -0.393 RESID 25 (R): C 177.469 177.469 178.287 -0.818 RESID 25 (R): CA 60.246 60.246 60.003 0.243 RESID 25 (R): CB 29.925 29.925 30.055 -0.130 RESID 25 (R): H 7.981 7.981 8.563 -0.582 RESID 26 (E): N 115.943 115.943 118.362 -2.419 RESID 26 (E): HA 3.832 3.832 4.003 -0.171 RESID 26 (E): C 179.682 179.682 179.161 0.521 RESID 26 (E): CA 59.517 59.517 59.497 0.020 RESID 26 (E): CB 29.439 29.439 29.165 0.274 RESID 26 (E): H 8.160 8.160 8.007 0.153 RESID 27 (R): N 118.766 118.766 120.864 -2.098 RESID 27 (R): HA 4.144 4.144 4.367 -0.223 RESID 27 (R): C 179.241 179.241 178.380 0.861 RESID 27 (R): CA 58.855 58.855 58.819 0.036 RESID 27 (R): CB 29.996 29.996 30.169 -0.173 RESID 27 (R): H 8.283 8.283 7.759 0.524 RESID 28 (L): N 122.077 122.077 120.676 1.401 RESID 28 (L): HA 4.106 4.106 4.021 0.085 RESID 28 (L): C 178.766 178.766 178.915 -0.149 RESID 28 (L): CA 58.558 58.558 58.019 0.539 RESID 28 (L): CB 42.514 42.514 41.731 0.783 RESID 28 (L): H 8.389 8.389 8.151 0.238 RESID 29 (I): N 117.586 117.586 119.295 -1.709 RESID 29 (I): HA 3.339 3.339 3.526 -0.187 RESID 29 (I): C 177.927 177.927 177.854 0.073 RESID 29 (I): CA 66.203 66.203 65.960 0.243 RESID 29 (I): CB 37.823 37.823 37.596 0.228 RESID 29 (I): H 7.914 7.914 8.212 -0.298 RESID 30 (Q): N 116.395 116.395 118.119 -1.724 RESID 30 (Q): HA 4.157 4.157 4.054 0.103 RESID 30 (Q): C 179.400 179.400 179.252 0.148 RESID 30 (Q): CA 58.410 58.410 58.836 -0.425 RESID 30 (Q): CB 28.804 28.804 28.779 0.025 RESID 30 (Q): H 7.287 7.287 7.651 -0.364 RESID 31 (E): N 120.336 120.336 121.201 -0.865 RESID 31 (E): HA 4.023 4.023 4.169 -0.146 RESID 31 (E): C 178.395 178.395 178.723 -0.328 RESID 31 (E): CA 59.377 59.377 58.964 0.413 RESID 31 (E): CB 30.436 30.436 29.859 0.577 RESID 31 (E): H 8.814 8.814 8.571 0.243 RESID 32 (L): N 115.139 115.139 116.919 -1.780 RESID 32 (L): HA 4.377 4.377 4.516 -0.139 RESID 32 (L): C 176.033 176.033 176.652 -0.619 RESID 32 (L): CA 54.101 54.101 54.282 -0.181 RESID 32 (L): CB 41.354 41.354 42.100 -0.746 RESID 32 (L): H 8.109 8.109 7.971 0.138 RESID 33 (N): N 116.751 116.751 115.841 0.910 RESID 33 (N): HA 4.453 4.453 4.421 0.032 RESID 33 (N): C 174.288 174.288 174.520 -0.232 RESID 33 (N): CA 54.024 54.024 53.949 0.075 RESID 33 (N): CB 36.929 36.929 37.584 -0.655 RESID 33 (N): H 7.796 7.796 7.782 0.014 RESID 34 (L): N 117.139 117.139 117.526 -0.387 RESID 34 (L): HA 4.787 4.787 4.756 0.031 RESID 34 (L): C 176.521 176.521 176.160 0.361 RESID 34 (L): CA 53.079 53.079 53.410 -0.331 RESID 34 (L): CB 44.673 44.673 45.500 -0.827 RESID 34 (L): H 7.728 7.728 8.237 -0.509 RESID 35 (T): N 110.751 110.751 112.526 -1.775 RESID 35 (T): HA 4.803 4.803 4.855 -0.052 RESID 35 (T): C 174.438 174.438 173.809 0.629 RESID 35 (T): CA 59.445 59.445 59.159 0.286 RESID 35 (T): CB 68.651 68.651 69.240 -0.589 RESID 35 (T): H 8.001 8.001 8.786 -0.785 RESID 36 (P): HA 4.077 4.077 4.242 -0.165 RESID 36 (P): CA 65.645 65.645 65.226 0.419 RESID 36 (P): CB 31.632 31.632 32.015 -0.383 RESID 37 (Q): N 112.874 112.874 112.607 0.267 RESID 37 (Q): HA 4.105 4.105 4.300 -0.195 RESID 37 (Q): C 176.960 176.960 176.504 0.456 RESID 37 (Q): CA 57.891 57.891 56.198 1.693 RESID 37 (Q): CB 27.902 27.902 28.471 -0.569 RESID 37 (Q): H 8.005 8.005 8.238 -0.233 RESID 38 (Q): N 116.477 116.477 119.100 -2.623 RESID 38 (Q): HA 4.187 4.187 4.350 -0.163 RESID 38 (Q): C 175.508 175.508 176.511 -1.003 RESID 38 (Q): CA 56.398 56.398 56.737 -0.339 RESID 38 (Q): CB 31.126 31.126 31.107 0.019 RESID 38 (Q): H 7.663 7.663 7.723 -0.060 RESID 39 (L): N 120.726 120.726 122.365 -1.639 RESID 39 (L): HA 4.371 4.371 4.470 -0.099 RESID 39 (L): C 174.277 174.277 175.336 -1.059 RESID 39 (L): CA 53.959 53.959 54.081 -0.122 RESID 39 (L): CB 41.610 41.610 40.409 1.201 RESID 39 (L): H 7.286 7.286 8.063 -0.777 RESID 40 (H): N 124.680 124.680 125.078 -0.398 RESID 40 (H): HA 4.808 4.808 4.604 0.204 RESID 40 (H): C 176.727 176.727 176.362 0.365 RESID 40 (H): CA 54.762 54.762 56.140 -1.378 RESID 40 (H): CB 31.521 31.521 31.927 -0.406 RESID 40 (H): H 8.158 8.158 7.886 0.272 RESID 41 (E): HA 4.029 4.029 3.910 0.119 RESID 42 (E): N 113.813 113.813 118.300 -4.487 RESID 42 (E): HA 4.547 4.547 4.277 0.270 RESID 42 (E): C 176.680 176.680 175.895 0.785 RESID 42 (E): CA 55.313 55.313 54.795 0.518 RESID 42 (E): CB 29.165 29.165 28.600 0.565 RESID 42 (E): H 8.808 8.808 7.144 1.664 RESID 43 (S): N 118.066 118.066 116.687 1.379 RESID 43 (S): HA 4.088 4.088 4.452 -0.364 RESID 43 (S): C 173.663 173.663 173.632 0.031 RESID 43 (S): CA 60.156 60.156 58.487 1.669 RESID 43 (S): CB 62.827 62.827 64.151 -1.324 RESID 43 (S): H 7.485 7.485 7.717 -0.232 RESID 44 (N): N 123.218 123.218 123.055 0.163 RESID 44 (N): HA 4.392 4.392 4.779 -0.387 RESID 44 (N): C 176.926 176.926 176.363 0.563 RESID 44 (N): CA 53.987 53.987 53.842 0.145 RESID 44 (N): CB 38.433 38.433 38.722 -0.289 RESID 44 (N): H 8.811 8.811 8.747 0.064 RESID 45 (L): N 128.735 128.735 126.370 2.365 RESID 45 (L): HA 3.722 3.722 4.003 -0.281 RESID 45 (L): C 178.143 178.143 178.496 -0.353 RESID 45 (L): CA 57.149 57.149 57.455 -0.305 RESID 45 (L): CB 42.250 42.250 41.872 0.378 RESID 45 (L): H 9.385 9.385 8.489 0.896 RESID 46 (I): N 119.379 119.379 120.123 -0.744 RESID 46 (I): HA 4.187 4.187 4.197 -0.010 RESID 46 (I): C 180.926 180.926 179.330 1.596 RESID 46 (I): CA 63.814 63.814 64.586 -0.772 RESID 46 (I): CB 36.709 36.709 37.845 -1.136 RESID 46 (I): H 7.659 7.659 7.647 0.012 RESID 47 (Q): N 121.737 121.737 118.370 3.367 RESID 47 (Q): HA 3.989 3.989 4.197 -0.208 RESID 47 (Q): C 177.739 177.739 176.812 0.927 RESID 47 (Q): CA 58.033 58.033 57.962 0.071 RESID 47 (Q): CB 27.985 27.985 28.223 -0.238 RESID 47 (Q): H 8.161 8.161 8.841 -0.680 RESID 48 (A): N 117.777 117.777 120.733 -2.956 RESID 48 (A): HA 4.260 4.260 4.500 -0.240 RESID 48 (A): C 176.582 176.582 177.606 -1.024 RESID 48 (A): CA 52.710 52.710 52.456 0.254 RESID 48 (A): CB 18.601 18.601 20.427 -1.826 RESID 48 (A): H 7.448 7.448 7.211 0.237 RESID 49 (G): N 102.932 102.932 106.337 -3.405 RESID 49 (G): C 174.451 174.451 172.269 2.182 RESID 49 (G): CA 44.967 44.967 45.642 -0.676 RESID 49 (G): H 7.445 7.445 8.366 -0.921 RESID 50 (L): N 123.058 123.058 122.413 0.645 RESID 50 (L): HA 4.257 4.257 4.908 -0.651 RESID 50 (L): C 173.460 173.460 174.502 -1.042 RESID 50 (L): CA 55.909 55.909 54.372 1.537 RESID 50 (L): CB 41.454 41.454 44.923 -3.469 RESID 50 (L): H 8.545 8.545 7.368 1.177 RESID 54 (R): N 121.407 121.407 121.840 -0.433 RESID 54 (R): HA 4.088 4.088 4.010 0.078 RESID 54 (R): C 179.647 179.647 178.391 1.256 RESID 54 (R): CA 59.615 59.615 59.338 0.277 RESID 54 (R): CB 30.633 30.633 30.779 -0.146 RESID 54 (R): H 8.412 8.412 8.545 -0.133 RESID 55 (L): N 121.118 121.118 120.858 0.260 RESID 55 (L): HA 4.332 4.332 4.524 -0.192 RESID 55 (L): C 178.416 178.416 178.257 0.159 RESID 55 (L): CA 59.035 59.035 58.433 0.602 RESID 55 (L): CB 41.718 41.718 42.309 -0.591 RESID 55 (L): H 9.050 9.050 8.729 0.321 RESID 56 (M): N 117.969 117.969 118.415 -0.446 RESID 56 (M): HA 4.284 4.284 4.045 0.239 RESID 56 (M): C 178.301 178.301 178.333 -0.032 RESID 56 (M): CA 57.927 57.927 58.966 -1.039 RESID 56 (M): CB 31.317 31.317 32.044 -0.727 RESID 56 (M): H 7.875 7.875 8.249 -0.374 RESID 57 (R): N 119.532 119.532 118.211 1.321 RESID 57 (R): HA 4.096 4.096 4.052 0.044 RESID 57 (R): C 180.458 180.458 178.684 1.774 RESID 57 (R): CA 59.770 59.770 59.758 0.012 RESID 57 (R): CB 29.520 29.520 29.806 -0.286 RESID 57 (R): H 7.609 7.609 8.258 -0.649 RESID 58 (W): N 121.820 121.820 120.810 1.010 RESID 58 (W): HA 4.465 4.465 4.448 0.017 RESID 58 (W): C 177.973 177.973 178.518 -0.545 RESID 58 (W): CA 61.063 61.063 59.265 1.798 RESID 58 (W): CB 28.348 28.348 29.512 -1.164 RESID 58 (W): H 8.207 8.207 7.440 0.767 RESID 59 (L): N 121.654 121.654 121.398 0.256 RESID 59 (L): HA 4.274 4.274 4.214 0.060 RESID 59 (L): C 178.823 178.823 178.034 0.789 RESID 59 (L): CA 59.044 59.044 57.664 1.380 RESID 59 (L): CB 40.851 40.851 41.001 -0.150 RESID 59 (L): H 8.599 8.599 8.684 -0.085 RESID 60 (H): N 116.952 116.952 119.166 -2.214 RESID 60 (H): HA 4.389 4.389 4.220 0.169 RESID 60 (H): C 177.635 177.635 177.152 0.483 RESID 60 (H): CA 59.755 59.755 60.604 -0.849 RESID 60 (H): CB 30.083 30.083 30.198 -0.115 RESID 60 (H): H 7.909 7.909 8.554 -0.645 RESID 61 (W): N 123.194 123.194 121.793 1.401 RESID 61 (W): HA 4.032 4.032 4.189 -0.157 RESID 61 (W): C 179.298 179.298 178.632 0.666 RESID 61 (W): CA 62.541 62.541 61.466 1.075 RESID 61 (W): CB 28.839 28.839 29.000 -0.161 RESID 61 (W): H 8.142 8.142 8.012 0.130 RESID 62 (F): N 120.038 120.038 119.222 0.816 RESID 62 (F): HA 4.205 4.205 3.913 0.292 RESID 62 (F): C 179.080 179.080 178.446 0.634 RESID 62 (F): CA 63.629 63.629 61.743 1.886 RESID 62 (F): CB 38.664 38.664 38.174 0.490 RESID 62 (F): H 9.447 9.447 8.607 0.840 RESID 63 (R): N 118.560 118.560 119.051 -0.491 RESID 63 (R): HA 4.258 4.258 4.372 -0.114 RESID 63 (R): C 181.328 181.328 179.307 2.021 RESID 63 (R): CA 59.257 59.257 58.973 0.284 RESID 63 (R): CB 29.697 29.697 30.067 -0.370 RESID 63 (R): H 8.665 8.665 8.655 0.010 RESID 64 (K): N 122.759 122.759 119.188 3.571 RESID 64 (K): HA 4.019 4.019 4.088 -0.069 RESID 64 (K): C 177.595 177.595 176.665 0.930 RESID 64 (K): CA 58.651 58.651 57.986 0.665 RESID 64 (K): CB 31.510 31.510 32.106 -0.596 RESID 64 (K): H 8.690 8.690 7.981 0.709 RESID 65 (N): N 115.681 115.681 115.490 0.191 RESID 65 (N): HA 4.532 4.532 4.756 -0.224 RESID 65 (N): C 173.405 173.405 174.959 -1.554 RESID 65 (N): CA 53.685 53.685 52.122 1.563 RESID 65 (N): CB 39.038 39.038 38.874 0.164 RESID 65 (N): H 7.246 7.246 7.795 -0.549 RESID 66 (G): N 105.186 105.186 106.182 -0.996 RESID 66 (G): C 173.869 173.869 173.568 0.301 RESID 66 (G): CA 45.539 45.539 44.871 0.668 RESID 66 (G): H 7.603 7.603 7.831 -0.228 RESID 67 (Y): N 119.699 119.699 121.159 -1.460 RESID 67 (Y): HA 4.542 4.542 4.462 0.080 RESID 67 (Y): C 175.838 175.838 176.181 -0.343 RESID 67 (Y): CA 57.858 57.858 58.111 -0.253 RESID 67 (Y): CB 38.564 38.564 38.245 0.319 RESID 67 (Y): H 8.248 8.248 7.936 0.312 RESID 68 (R): N 125.588 125.588 126.977 -1.389 RESID 68 (R): HA 4.389 4.389 4.423 -0.034 RESID 68 (R): C 174.479 174.479 175.051 -0.572 RESID 68 (R): CA 55.649 55.649 55.587 0.062 RESID 68 (R): CB 28.357 28.357 28.417 -0.060 RESID 68 (R): H 8.550 8.550 9.004 -0.454 RESID 69 (L): N 122.034 122.034 121.540 0.494 RESID 69 (L): HA 4.711 4.711 4.566 0.145 RESID 69 (L): C 175.630 175.630 176.021 -0.391 RESID 69 (L): CA 53.367 53.367 53.842 -0.475 RESID 69 (L): CB 44.286 44.286 44.630 -0.344 RESID 69 (L): H 7.421 7.421 7.830 -0.409 RESID 70 (T): N 109.789 109.789 116.333 -6.544 RESID 70 (T): HA 4.721 4.721 4.427 0.294 RESID 70 (T): C 174.636 174.636 174.648 -0.012 RESID 70 (T): CA 59.377 59.377 61.333 -1.956 RESID 70 (T): CB 72.180 72.180 70.138 2.042 RESID 70 (T): H 8.163 8.163 8.199 -0.036 RESID 71 (L): N 122.563 122.563 126.031 -3.468 RESID 71 (L): HA 3.885 3.885 3.986 -0.101 RESID 71 (L): C 178.632 178.632 177.943 0.689 RESID 71 (L): CA 58.196 58.196 57.559 0.638 RESID 71 (L): CB 41.940 41.940 42.285 -0.345 RESID 71 (L): H 8.825 8.825 8.740 0.085 RESID 72 (R): N 115.949 115.949 118.784 -2.835 RESID 72 (R): HA 3.876 3.876 4.082 -0.206 RESID 72 (R): C 178.893 178.893 178.028 0.865 RESID 72 (R): CA 59.147 59.147 59.640 -0.493 RESID 72 (R): CB 29.631 29.631 29.725 -0.094 RESID 72 (R): H 8.244 8.244 8.605 -0.361 RESID 73 (E): N 117.665 117.665 118.551 -0.886 RESID 73 (E): HA 3.951 3.951 4.021 -0.070 RESID 73 (E): C 178.762 178.762 179.073 -0.311 RESID 73 (E): CA 59.092 59.092 59.118 -0.026 RESID 73 (E): CB 29.739 29.739 28.754 0.985 RESID 73 (E): H 7.461 7.461 7.611 -0.150 RESID 74 (L): N 117.724 117.724 118.348 -0.624 RESID 74 (L): HA 3.898 3.898 4.410 -0.512 RESID 74 (L): C 179.355 179.355 179.395 -0.040 RESID 74 (L): CA 57.469 57.469 57.569 -0.100 RESID 74 (L): CB 41.619 41.619 41.413 0.206 RESID 74 (L): H 7.413 7.413 7.527 -0.114 RESID 75 (Y): N 114.976 114.976 117.421 -2.445 RESID 75 (Y): HA 4.054 4.054 4.419 -0.365 RESID 75 (Y): C 176.656 176.656 176.744 -0.088 RESID 75 (Y): CA 60.638 60.638 59.634 1.004 RESID 75 (Y): CB 39.688 39.688 37.821 1.867 RESID 75 (Y): H 8.086 8.086 7.286 0.800 RESID 76 (A): N 119.116 119.116 121.016 -1.900 RESID 76 (A): HA 4.052 4.052 4.329 -0.277 RESID 76 (A): C 178.156 178.156 177.217 0.939 RESID 76 (A): CA 54.468 54.468 53.398 1.070 RESID 76 (A): CB 18.535 18.535 19.659 -1.124 RESID 76 (A): H 7.776 7.776 7.948 -0.172 RESID 77 (A): N 116.862 116.862 120.762 -3.900 RESID 77 (A): C 173.737 173.737 174.481 -0.744 RESID 77 (A): CA 49.713 49.713 49.566 0.146 RESID 77 (A): CB 19.226 19.226 19.795 -0.569 RESID 77 (A): H 6.706 6.706 8.011 -1.305 RESID 78 (P): HA 5.018 5.018 5.155 -0.137 RESID 78 (P): CA 61.523 61.523 62.452 -0.929 RESID 78 (P): CB 28.845 28.845 30.366 -1.521 RESID 79 (T): N 111.947 111.947 113.007 -1.060 RESID 79 (T): HA 4.396 4.396 4.376 0.020 RESID 79 (T): C 173.000 173.000 174.459 -1.459 RESID 79 (T): CA 58.059 58.059 59.742 -1.683 RESID 79 (T): CB 72.247 72.247 72.240 0.007 RESID 79 (T): H 7.664 7.664 7.159 0.505 RESID 80 (L): N 123.227 123.227 124.412 -1.185 RESID 80 (L): HA 3.747 3.747 3.610 0.137 RESID 80 (L): C 179.028 179.028 177.961 1.067 RESID 80 (L): CA 58.209 58.209 58.671 -0.462 RESID 80 (L): CB 41.579 41.579 41.696 -0.117 RESID 80 (L): H 9.609 9.609 8.753 0.856 RESID 81 (A): N 119.663 119.663 120.357 -0.694 RESID 81 (A): HA 4.141 4.141 3.900 0.241 RESID 81 (A): C 181.038 181.038 179.146 1.892 RESID 81 (A): CA 54.876 54.876 54.469 0.407 RESID 81 (A): CB 18.428 18.428 18.142 0.286 RESID 81 (A): H 8.831 8.831 8.822 0.009 RESID 82 (A): N 122.181 122.181 121.925 0.256 RESID 82 (A): HA 4.225 4.225 4.117 0.108 RESID 82 (A): C 181.868 181.868 179.487 2.381 RESID 82 (A): CA 54.808 54.808 54.807 0.001 RESID 82 (A): CB 19.088 19.088 18.232 0.856 RESID 82 (A): H 8.272 8.272 7.725 0.547 RESID 83 (W): N 123.399 123.399 118.774 4.625 RESID 83 (W): HA 4.543 4.543 4.184 0.359 RESID 83 (W): C 178.633 178.633 178.473 0.160 RESID 83 (W): CA 59.562 59.562 58.463 1.099 RESID 83 (W): CB 28.301 28.301 28.338 -0.037 RESID 83 (W): H 9.378 9.378 7.965 1.413 RESID 84 (N): N 118.250 118.250 117.166 1.084 RESID 84 (N): HA 4.616 4.616 4.174 0.442 RESID 84 (N): C 177.231 177.231 178.034 -0.803 RESID 84 (N): CA 57.096 57.096 55.935 1.161 RESID 84 (N): CB 39.229 39.229 36.835 2.394 RESID 84 (N): H 9.136 9.136 8.406 0.730 RESID 85 (Q): N 116.261 116.261 120.221 -3.960 RESID 85 (Q): HA 4.011 4.011 4.099 -0.088 RESID 85 (Q): C 179.455 179.455 178.449 1.006 RESID 85 (Q): CA 58.748 58.748 58.631 0.117 RESID 85 (Q): CB 27.840 27.840 28.560 -0.720 RESID 85 (Q): H 7.511 7.511 7.551 -0.040 RESID 86 (L): N 121.554 121.554 119.481 2.073 RESID 86 (L): HA 4.041 4.041 3.859 0.182 RESID 86 (L): C 179.171 179.171 179.233 -0.062 RESID 86 (L): CA 57.804 57.804 57.545 0.259 RESID 86 (L): CB 41.915 41.915 41.553 0.362 RESID 86 (L): H 8.172 8.172 8.348 -0.176 RESID 87 (M): N 117.874 117.874 116.668 1.206 RESID 87 (M): HA 3.752 3.752 3.888 -0.136 RESID 87 (M): C 178.221 178.221 178.538 -0.317 RESID 87 (M): CA 59.481 59.481 59.284 0.197 RESID 87 (M): CB 34.875 34.875 32.717 2.158 RESID 87 (M): H 8.197 8.197 7.822 0.375 RESID 88 (L): N 117.598 117.598 120.579 -2.981 RESID 88 (L): HA 4.054 4.054 4.328 -0.274 RESID 88 (L): C 179.237 179.237 178.822 0.415 RESID 88 (L): CA 57.076 57.076 58.325 -1.250 RESID 88 (L): CB 42.395 42.395 41.950 0.445 RESID 88 (L): H 7.902 7.902 8.355 -0.453 RESID 89 (S): N 113.195 113.195 113.108 0.087 RESID 89 (S): HA 4.038 4.038 4.551 -0.513 RESID 89 (S): C 175.090 175.090 174.922 0.168 RESID 89 (S): CA 59.901 59.901 58.947 0.954 RESID 89 (S): CB 63.834 63.834 63.188 0.646 RESID 89 (S): H 7.958 7.958 8.023 -0.065 RESID 90 (R): N 122.031 122.031 119.896 2.135 RESID 90 (R): HA 4.701 4.701 4.399 0.302 RESID 90 (R): C 175.695 175.695 175.363 0.332 RESID 90 (R): CA 53.905 53.905 56.307 -2.402 RESID 90 (R): CB 29.631 29.631 30.803 -1.172 RESID 90 (R): H 7.923 7.923 7.552 0.371 RESID 91 (S): N 117.191 117.191 115.953 1.238 RESID 91 (S): C 172.914 172.914 172.217 0.697 RESID 91 (S): CA 57.104 57.104 55.736 1.368 RESID 91 (S): CB 63.437 63.437 64.946 -1.509 RESID 91 (S): H 7.752 7.752 7.896 -0.144 RESID 92 (P): HA 4.420 4.420 4.371 0.049 RESID 92 (P): CA 63.414 63.414 63.330 0.084 RESID 92 (P): CB 31.895 31.895 31.767 0.128 N HA C CA CB H RESID 16 (R): 5.535 -0.266 -0.511 0.707 -0.289 0.097 RESID 17 (H): -2.797 -0.131 -0.519 0.225 0.215 -0.257 RESID 18 (A): -1.189 -0.177 0.903 -0.242 0.813 0.142 RESID 19 (A): 0.404 0.311 1.727 0.362 0.077 0.372 RESID 20 (D): 1.064 -0.007 -0.796 0.555 -0.755 -0.396 RESID 21 (Y): 0.492 -0.397 -1.037 1.183 1.007 0.510 RESID 22 (Q): -0.996 0.429 0.332 -0.268 -0.202 0.521 RESID 23 (Q): 0.078 0.074 -1.049 0.243 0.876 0.340 RESID 24 (L): 0.359 0.109 -1.250 0.280 0.041 0.504 RESID 25 (R): -2.335 -0.393 -0.818 0.243 -0.130 -0.582 RESID 26 (E): -2.419 -0.171 0.521 0.020 0.274 0.153 RESID 27 (R): -2.098 -0.223 0.861 0.036 -0.173 0.524 RESID 28 (L): 1.401 0.085 -0.149 0.539 0.783 0.238 RESID 29 (I): -1.709 -0.187 0.073 0.243 0.228 -0.298 RESID 30 (Q): -1.724 0.103 0.148 -0.425 0.025 -0.364 RESID 31 (E): -0.865 -0.146 -0.328 0.413 0.577 0.243 RESID 32 (L): -1.780 -0.139 -0.619 -0.181 -0.746 0.138 RESID 33 (N): 0.910 0.032 -0.232 0.075 -0.655 0.014 RESID 34 (L): -0.387 0.031 0.361 -0.331 -0.827 -0.509 RESID 35 (T): -1.775 -0.052 0.629 0.286 -0.589 -0.785 RESID 36 (P): ----- -0.165 ----- 0.419 -0.383 ----- RESID 37 (Q): 0.267 -0.195 0.456 1.693 -0.569 -0.233 RESID 38 (Q): -2.623 -0.163 -1.003 -0.339 0.019 -0.060 RESID 39 (L): -1.639 -0.099 -1.059 -0.122 1.201 -0.777 RESID 40 (H): -0.398 0.204 0.365 -1.378 -0.406 0.272 RESID 41 (E): ----- 0.119 ----- ----- ----- ----- RESID 42 (E): -4.487 0.270 0.785 0.518 0.565 1.664 RESID 43 (S): 1.379 -0.364 0.031 1.669 -1.324 -0.232 RESID 44 (N): 0.163 -0.387 0.563 0.145 -0.289 0.064 RESID 45 (L): 2.365 -0.281 -0.353 -0.305 0.378 0.896 RESID 46 (I): -0.744 -0.010 1.596 -0.772 -1.136 0.012 RESID 47 (Q): 3.367 -0.208 0.927 0.071 -0.238 -0.680 RESID 48 (A): -2.956 -0.240 -1.024 0.254 -1.826 0.237 RESID 49 (G): -3.405 ----- 2.182 -0.676 ----- -0.921 RESID 50 (L): 0.645 -0.651 -1.042 1.537 -3.469 1.177 RESID 54 (R): -0.433 0.078 1.256 0.277 -0.146 -0.133 RESID 55 (L): 0.260 -0.192 0.159 0.602 -0.591 0.321 RESID 56 (M): -0.446 0.239 -0.032 -1.039 -0.727 -0.374 RESID 57 (R): 1.321 0.044 1.774 0.012 -0.286 -0.649 RESID 58 (W): 1.010 0.017 -0.545 1.798 -1.164 0.767 RESID 59 (L): 0.256 0.060 0.789 1.380 -0.150 -0.085 RESID 60 (H): -2.214 0.169 0.483 -0.849 -0.115 -0.645 RESID 61 (W): 1.401 -0.157 0.666 1.075 -0.161 0.130 RESID 62 (F): 0.816 0.292 0.634 1.886 0.490 0.840 RESID 63 (R): -0.491 -0.114 2.021 0.284 -0.370 0.010 RESID 64 (K): 3.571 -0.069 0.930 0.665 -0.596 0.709 RESID 65 (N): 0.191 -0.224 -1.554 1.563 0.164 -0.549 RESID 66 (G): -0.996 ----- 0.301 0.668 ----- -0.228 RESID 67 (Y): -1.460 0.080 -0.343 -0.253 0.319 0.312 RESID 68 (R): -1.389 -0.034 -0.572 0.062 -0.060 -0.454 RESID 69 (L): 0.494 0.145 -0.391 -0.475 -0.344 -0.409 RESID 70 (T): -6.544 0.294 -0.012 -1.956 2.042 -0.036 RESID 71 (L): -3.468 -0.101 0.689 0.638 -0.345 0.085 RESID 72 (R): -2.835 -0.206 0.865 -0.493 -0.094 -0.361 RESID 73 (E): -0.886 -0.070 -0.311 -0.026 0.985 -0.150 RESID 74 (L): -0.624 -0.512 -0.040 -0.100 0.206 -0.114 RESID 75 (Y): -2.445 -0.365 -0.088 1.004 1.867 0.800 RESID 76 (A): -1.900 -0.277 0.939 1.070 -1.124 -0.172 RESID 77 (A): -3.900 ----- -0.744 0.146 -0.569 -1.305 RESID 78 (P): ----- -0.137 ----- -0.929 -1.521 ----- RESID 79 (T): -1.060 0.020 -1.459 -1.683 0.007 0.505 RESID 80 (L): -1.185 0.137 1.067 -0.462 -0.117 0.856 RESID 81 (A): -0.694 0.241 1.892 0.407 0.286 0.009 RESID 82 (A): 0.256 0.108 2.381 0.001 0.856 0.547 RESID 83 (W): 4.625 0.359 0.160 1.099 -0.037 1.413 RESID 84 (N): 1.084 0.442 -0.803 1.161 2.394 0.730 RESID 85 (Q): -3.960 -0.088 1.006 0.117 -0.720 -0.040 RESID 86 (L): 2.073 0.182 -0.062 0.259 0.362 -0.176 RESID 87 (M): 1.206 -0.136 -0.317 0.197 2.158 0.375 RESID 88 (L): -2.981 -0.274 0.415 -1.250 0.445 -0.453 RESID 89 (S): 0.087 -0.513 0.168 0.954 0.646 -0.065 RESID 90 (R): 2.135 0.302 0.332 -2.402 -1.172 0.371 RESID 91 (S): 1.238 ----- 0.697 1.368 -1.509 -0.144 RESID 92 (P): ----- 0.049 ----- 0.084 0.128 ----- DATA CS_STAT_INFO N RMS: 2.154 ppm Count: 71 Average Difference: 0.472 +/- 2.116 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 75 Average Difference: 0.033 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.905 ppm Count: 71 Average Difference: -0.182 +/- 0.892 ppm DATA CS_STAT_INFO CA RMS: 0.868 ppm Count: 74 Average Difference: -0.169 +/- 0.857 ppm DATA CS_STAT_INFO CB RMS: 0.911 ppm Count: 72 Average Difference: 0.082 +/- 0.914 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 71 Average Difference: -0.058 +/- 0.544 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.857 119.857 119.161 0.696 RESID 15 (N): HA 4.719 4.719 4.980 -0.261 RESID 15 (N): C 175.735 175.735 175.297 0.438 RESID 15 (N): CA 53.556 53.556 52.587 0.969 RESID 15 (N): CB 38.731 38.731 40.865 -2.134 RESID 15 (N): H 8.425 8.425 8.334 0.091 RESID 16 (R): N 122.030 122.030 116.159 5.871 RESID 16 (R): HA 4.211 4.211 3.858 0.353 RESID 16 (R): C 176.669 176.669 178.493 -1.824 RESID 16 (R): CA 57.735 57.735 58.479 -0.744 RESID 16 (R): CB 30.224 30.224 28.819 1.405 RESID 16 (R): H 8.347 8.347 8.680 -0.333 RESID 17 (H): N 118.590 118.590 120.902 -2.312 RESID 17 (H): HA 4.563 4.563 4.351 0.212 RESID 17 (H): C 176.284 176.284 177.507 -1.223 RESID 17 (H): CA 58.394 58.394 59.743 -1.349 RESID 17 (H): CB 30.362 30.362 29.590 0.772 RESID 17 (H): H 8.395 8.395 8.616 -0.221 RESID 18 (A): N 122.047 122.047 121.066 0.981 RESID 18 (A): HA 4.182 4.182 4.416 -0.234 RESID 18 (A): C 180.003 180.003 177.924 2.079 RESID 18 (A): CA 54.294 54.294 53.843 0.451 RESID 18 (A): CB 18.849 18.849 18.245 0.604 RESID 18 (A): H 8.436 8.436 7.921 0.515 RESID 19 (A): N 122.607 122.607 120.244 2.363 RESID 19 (A): HA 4.275 4.275 4.385 -0.110 RESID 19 (A): C 180.295 180.295 179.249 1.046 RESID 19 (A): CA 55.040 55.040 53.941 1.099 RESID 19 (A): CB 18.267 18.267 19.015 -0.748 RESID 19 (A): H 8.402 8.402 8.014 0.388 RESID 20 (D): N 118.796 118.796 120.226 -1.430 RESID 20 (D): HA 4.837 4.837 4.535 0.302 RESID 20 (D): C 177.313 177.313 177.457 -0.144 RESID 20 (D): CA 56.725 56.725 56.270 0.455 RESID 20 (D): CB 40.189 40.189 40.880 -0.691 RESID 20 (D): H 8.317 8.317 8.114 0.203 RESID 21 (Y): N 120.958 120.958 120.477 0.481 RESID 21 (Y): HA 4.058 4.058 4.206 -0.148 RESID 21 (Y): C 176.282 176.282 177.125 -0.843 RESID 21 (Y): CA 61.892 61.892 61.689 0.203 RESID 21 (Y): CB 38.655 38.655 38.433 0.222 RESID 21 (Y): H 8.679 8.679 8.264 0.415 RESID 22 (Q): N 117.715 117.715 118.305 -0.590 RESID 22 (Q): HA 3.826 3.826 3.906 -0.080 RESID 22 (Q): C 178.197 178.197 178.101 0.096 RESID 22 (Q): CA 59.110 59.110 59.572 -0.462 RESID 22 (Q): CB 27.430 27.430 28.021 -0.591 RESID 22 (Q): H 8.236 8.236 8.049 0.187 RESID 23 (Q): N 118.526 118.526 118.622 -0.096 RESID 23 (Q): HA 4.100 4.100 4.056 0.044 RESID 23 (Q): C 177.521 177.521 178.550 -1.029 RESID 23 (Q): CA 58.915 58.915 59.204 -0.289 RESID 23 (Q): CB 29.032 29.032 28.039 0.993 RESID 23 (Q): H 8.003 8.003 7.738 0.265 RESID 24 (L): N 121.914 121.914 121.041 0.873 RESID 24 (L): HA 3.444 3.444 3.218 0.226 RESID 24 (L): C 176.882 176.882 177.957 -1.075 RESID 24 (L): CA 58.115 58.115 57.417 0.698 RESID 24 (L): CB 41.704 41.704 41.164 0.540 RESID 24 (L): H 8.031 8.031 7.600 0.431 RESID 25 (R): N 116.645 116.645 118.974 -2.329 RESID 25 (R): HA 3.395 3.395 3.561 -0.166 RESID 25 (R): C 177.469 177.469 178.203 -0.734 RESID 25 (R): CA 60.246 60.246 59.689 0.557 RESID 25 (R): CB 29.925 29.925 29.719 0.206 RESID 25 (R): H 7.981 7.981 8.134 -0.153 RESID 26 (E): N 115.943 115.943 118.614 -2.671 RESID 26 (E): HA 3.832 3.832 3.996 -0.164 RESID 26 (E): C 179.682 179.682 179.063 0.619 RESID 26 (E): CA 59.517 59.517 59.566 -0.049 RESID 26 (E): CB 29.439 29.439 29.512 -0.073 RESID 26 (E): H 8.160 8.160 8.279 -0.119 RESID 27 (R): N 118.766 118.766 119.822 -1.056 RESID 27 (R): HA 4.144 4.144 4.181 -0.037 RESID 27 (R): C 179.241 179.241 178.967 0.274 RESID 27 (R): CA 58.855 58.855 58.326 0.529 RESID 27 (R): CB 29.996 29.996 29.968 0.028 RESID 27 (R): H 8.283 8.283 7.728 0.555 RESID 28 (L): N 122.077 122.077 120.514 1.563 RESID 28 (L): HA 4.106 4.106 4.025 0.081 RESID 28 (L): C 178.766 178.766 178.917 -0.151 RESID 28 (L): CA 58.558 58.558 58.121 0.437 RESID 28 (L): CB 42.514 42.514 41.672 0.842 RESID 28 (L): H 8.389 8.389 8.037 0.352 RESID 29 (I): N 117.586 117.586 119.871 -2.285 RESID 29 (I): HA 3.339 3.339 3.491 -0.152 RESID 29 (I): C 177.927 177.927 177.991 -0.064 RESID 29 (I): CA 66.203 66.203 66.053 0.150 RESID 29 (I): CB 37.823 37.823 37.574 0.249 RESID 29 (I): H 7.914 7.914 8.335 -0.421 RESID 30 (Q): N 116.395 116.395 117.695 -1.300 RESID 30 (Q): HA 4.157 4.157 3.997 0.160 RESID 30 (Q): C 179.400 179.400 178.708 0.692 RESID 30 (Q): CA 58.410 58.410 58.722 -0.312 RESID 30 (Q): CB 28.804 28.804 28.810 -0.006 RESID 30 (Q): H 7.287 7.287 7.844 -0.557 RESID 31 (E): N 120.336 120.336 120.186 0.150 RESID 31 (E): HA 4.023 4.023 4.170 -0.147 RESID 31 (E): C 178.395 178.395 178.531 -0.136 RESID 31 (E): CA 59.377 59.377 58.759 0.618 RESID 31 (E): CB 30.436 30.436 29.887 0.549 RESID 31 (E): H 8.814 8.814 8.089 0.725 RESID 32 (L): N 115.139 115.139 116.269 -1.130 RESID 32 (L): HA 4.377 4.377 4.400 -0.023 RESID 32 (L): C 176.033 176.033 176.438 -0.405 RESID 32 (L): CA 54.101 54.101 54.314 -0.213 RESID 32 (L): CB 41.354 41.354 42.020 -0.666 RESID 32 (L): H 8.109 8.109 8.050 0.059 RESID 33 (N): N 116.751 116.751 115.654 1.097 RESID 33 (N): HA 4.453 4.453 4.343 0.110 RESID 33 (N): C 174.288 174.288 174.501 -0.213 RESID 33 (N): CA 54.024 54.024 54.099 -0.075 RESID 33 (N): CB 36.929 36.929 37.356 -0.427 RESID 33 (N): H 7.796 7.796 7.631 0.165 RESID 34 (L): N 117.139 117.139 117.487 -0.348 RESID 34 (L): HA 4.787 4.787 4.747 0.040 RESID 34 (L): C 176.521 176.521 175.470 1.051 RESID 34 (L): CA 53.079 53.079 53.637 -0.558 RESID 34 (L): CB 44.673 44.673 45.229 -0.556 RESID 34 (L): H 7.728 7.728 8.542 -0.814 RESID 35 (T): N 110.751 110.751 108.003 2.748 RESID 35 (T): HA 4.803 4.803 4.868 -0.065 RESID 35 (T): C 174.438 174.438 173.523 0.915 RESID 35 (T): CA 59.445 59.445 58.226 1.219 RESID 35 (T): CB 68.651 68.651 69.893 -1.242 RESID 35 (T): H 8.001 8.001 8.011 -0.010 RESID 36 (P): HA 4.077 4.077 4.264 -0.187 RESID 36 (P): CA 65.645 65.645 65.350 0.295 RESID 36 (P): CB 31.632 31.632 31.819 -0.187 RESID 37 (Q): N 112.874 112.874 112.941 -0.067 RESID 37 (Q): HA 4.105 4.105 4.331 -0.226 RESID 37 (Q): C 176.960 176.960 176.966 -0.006 RESID 37 (Q): CA 57.891 57.891 56.864 1.027 RESID 37 (Q): CB 27.902 27.902 27.897 0.005 RESID 37 (Q): H 8.005 8.005 8.470 -0.465 RESID 38 (Q): N 116.477 116.477 119.129 -2.652 RESID 38 (Q): HA 4.187 4.187 4.315 -0.128 RESID 38 (Q): C 175.508 175.508 176.712 -1.204 RESID 38 (Q): CA 56.398 56.398 56.284 0.114 RESID 38 (Q): CB 31.126 31.126 29.958 1.168 RESID 38 (Q): H 7.663 7.663 7.621 0.042 RESID 39 (L): N 120.726 120.726 122.835 -2.109 RESID 39 (L): HA 4.371 4.371 4.411 -0.040 RESID 39 (L): C 174.277 174.277 174.760 -0.483 RESID 39 (L): CA 53.959 53.959 53.842 0.117 RESID 39 (L): CB 41.610 41.610 41.744 -0.134 RESID 39 (L): H 7.286 7.286 8.052 -0.766 RESID 40 (H): N 124.680 124.680 124.886 -0.206 RESID 40 (H): HA 4.808 4.808 4.551 0.257 RESID 40 (H): C 176.727 176.727 176.363 0.364 RESID 40 (H): CA 54.762 54.762 56.244 -1.482 RESID 40 (H): CB 31.521 31.521 32.106 -0.585 RESID 40 (H): H 8.158 8.158 7.850 0.308 RESID 41 (E): HA 4.029 4.029 3.812 0.217 RESID 42 (E): N 113.813 113.813 116.737 -2.924 RESID 42 (E): HA 4.547 4.547 4.310 0.237 RESID 42 (E): C 176.680 176.680 176.060 0.620 RESID 42 (E): CA 55.313 55.313 55.060 0.253 RESID 42 (E): CB 29.165 29.165 28.163 1.002 RESID 42 (E): H 8.808 8.808 7.776 1.032 RESID 43 (S): N 118.066 118.066 116.950 1.116 RESID 43 (S): HA 4.088 4.088 4.425 -0.337 RESID 43 (S): C 173.663 173.663 173.668 -0.005 RESID 43 (S): CA 60.156 60.156 58.638 1.518 RESID 43 (S): CB 62.827 62.827 64.012 -1.185 RESID 43 (S): H 7.485 7.485 7.807 -0.322 RESID 44 (N): N 123.218 123.218 123.613 -0.395 RESID 44 (N): HA 4.392 4.392 4.734 -0.342 RESID 44 (N): C 176.926 176.926 176.353 0.573 RESID 44 (N): CA 53.987 53.987 53.768 0.219 RESID 44 (N): CB 38.433 38.433 38.736 -0.303 RESID 44 (N): H 8.811 8.811 8.797 0.014 RESID 45 (L): N 128.735 128.735 126.050 2.685 RESID 45 (L): HA 3.722 3.722 3.922 -0.200 RESID 45 (L): C 178.143 178.143 178.378 -0.235 RESID 45 (L): CA 57.149 57.149 57.285 -0.136 RESID 45 (L): CB 42.250 42.250 41.905 0.345 RESID 45 (L): H 9.385 9.385 8.025 1.360 RESID 46 (I): N 119.379 119.379 118.353 1.026 RESID 46 (I): HA 4.187 4.187 4.071 0.116 RESID 46 (I): C 180.926 180.926 179.207 1.719 RESID 46 (I): CA 63.814 63.814 64.543 -0.729 RESID 46 (I): CB 36.709 36.709 37.910 -1.201 RESID 46 (I): H 7.659 7.659 7.874 -0.215 RESID 47 (Q): N 121.737 121.737 118.465 3.272 RESID 47 (Q): HA 3.989 3.989 4.174 -0.185 RESID 47 (Q): C 177.739 177.739 176.652 1.087 RESID 47 (Q): CA 58.033 58.033 57.973 0.060 RESID 47 (Q): CB 27.985 27.985 28.058 -0.073 RESID 47 (Q): H 8.161 8.161 8.690 -0.529 RESID 48 (A): N 117.777 117.777 119.751 -1.974 RESID 48 (A): HA 4.260 4.260 4.482 -0.222 RESID 48 (A): C 176.582 176.582 177.033 -0.451 RESID 48 (A): CA 52.710 52.710 51.788 0.922 RESID 48 (A): CB 18.601 18.601 19.673 -1.072 RESID 48 (A): H 7.448 7.448 7.247 0.201 RESID 49 (G): N 102.932 102.932 106.884 -3.952 RESID 49 (G): C 174.451 174.451 172.668 1.783 RESID 49 (G): CA 44.967 44.967 44.882 0.085 RESID 49 (G): H 7.445 7.445 7.805 -0.360 RESID 50 (L): N 123.058 123.058 121.591 1.467 RESID 50 (L): HA 4.257 4.257 4.925 -0.668 RESID 50 (L): C 173.460 173.460 174.804 -1.344 RESID 50 (L): CA 55.909 55.909 53.914 1.995 RESID 50 (L): CB 41.454 41.454 45.258 -3.804 RESID 50 (L): H 8.545 8.545 7.469 1.076 RESID 54 (R): N 121.407 121.407 121.765 -0.358 RESID 54 (R): HA 4.088 4.088 3.894 0.194 RESID 54 (R): C 179.647 179.647 177.929 1.718 RESID 54 (R): CA 59.615 59.615 59.130 0.485 RESID 54 (R): CB 30.633 30.633 30.767 -0.134 RESID 54 (R): H 8.412 8.412 8.974 -0.562 RESID 55 (L): N 121.118 121.118 121.491 -0.373 RESID 55 (L): HA 4.332 4.332 4.449 -0.117 RESID 55 (L): C 178.416 178.416 178.240 0.176 RESID 55 (L): CA 59.035 59.035 57.993 1.042 RESID 55 (L): CB 41.718 41.718 42.303 -0.585 RESID 55 (L): H 9.050 9.050 8.298 0.752 RESID 56 (M): N 117.969 117.969 118.408 -0.439 RESID 56 (M): HA 4.284 4.284 4.032 0.252 RESID 56 (M): C 178.301 178.301 178.082 0.219 RESID 56 (M): CA 57.927 57.927 58.866 -0.939 RESID 56 (M): CB 31.317 31.317 32.119 -0.802 RESID 56 (M): H 7.875 7.875 7.924 -0.049 RESID 57 (R): N 119.532 119.532 118.729 0.803 RESID 57 (R): HA 4.096 4.096 3.878 0.218 RESID 57 (R): C 180.458 180.458 178.360 2.098 RESID 57 (R): CA 59.770 59.770 59.767 0.003 RESID 57 (R): CB 29.520 29.520 29.833 -0.313 RESID 57 (R): H 7.609 7.609 8.060 -0.451 RESID 58 (W): N 121.820 121.820 117.813 4.007 RESID 58 (W): HA 4.465 4.465 4.421 0.044 RESID 58 (W): C 177.973 177.973 178.410 -0.437 RESID 58 (W): CA 61.063 61.063 58.371 2.692 RESID 58 (W): CB 28.348 28.348 29.347 -0.999 RESID 58 (W): H 8.207 8.207 7.809 0.398 RESID 59 (L): N 121.654 121.654 121.540 0.114 RESID 59 (L): HA 4.274 4.274 4.354 -0.080 RESID 59 (L): C 178.823 178.823 177.956 0.867 RESID 59 (L): CA 59.044 59.044 57.263 1.781 RESID 59 (L): CB 40.851 40.851 41.279 -0.428 RESID 59 (L): H 8.599 8.599 7.930 0.669 RESID 60 (H): N 116.952 116.952 117.450 -0.498 RESID 60 (H): HA 4.389 4.389 4.446 -0.057 RESID 60 (H): C 177.635 177.635 177.053 0.582 RESID 60 (H): CA 59.755 59.755 58.833 0.922 RESID 60 (H): CB 30.083 30.083 29.708 0.375 RESID 60 (H): H 7.909 7.909 8.036 -0.127 RESID 61 (W): N 123.194 123.194 121.347 1.847 RESID 61 (W): HA 4.032 4.032 4.145 -0.113 RESID 61 (W): C 179.298 179.298 176.856 2.442 RESID 61 (W): CA 62.541 62.541 60.992 1.548 RESID 61 (W): CB 28.839 28.839 29.537 -0.698 RESID 61 (W): H 8.142 8.142 7.842 0.300 RESID 62 (F): N 120.038 120.038 119.315 0.723 RESID 62 (F): HA 4.205 4.205 4.313 -0.108 RESID 62 (F): C 179.080 179.080 178.466 0.614 RESID 62 (F): CA 63.629 63.629 62.165 1.464 RESID 62 (F): CB 38.664 38.664 38.808 -0.144 RESID 62 (F): H 9.447 9.447 8.173 1.274 RESID 63 (R): N 118.560 118.560 118.648 -0.088 RESID 63 (R): HA 4.258 4.258 4.276 -0.018 RESID 63 (R): C 181.328 181.328 178.859 2.469 RESID 63 (R): CA 59.257 59.257 58.524 0.733 RESID 63 (R): CB 29.697 29.697 29.893 -0.196 RESID 63 (R): H 8.665 8.665 8.734 -0.069 RESID 64 (K): N 122.759 122.759 120.254 2.505 RESID 64 (K): HA 4.019 4.019 4.061 -0.042 RESID 64 (K): C 177.595 177.595 177.240 0.355 RESID 64 (K): CA 58.651 58.651 58.702 -0.051 RESID 64 (K): CB 31.510 31.510 31.774 -0.264 RESID 64 (K): H 8.690 8.690 7.922 0.768 RESID 65 (N): N 115.681 115.681 116.385 -0.704 RESID 65 (N): HA 4.532 4.532 4.768 -0.236 RESID 65 (N): C 173.405 173.405 174.091 -0.686 RESID 65 (N): CA 53.685 53.685 51.919 1.766 RESID 65 (N): CB 39.038 39.038 38.032 1.006 RESID 65 (N): H 7.246 7.246 7.751 -0.505 RESID 66 (G): N 105.186 105.186 106.403 -1.217 RESID 66 (G): C 173.869 173.869 174.890 -1.021 RESID 66 (G): CA 45.539 45.539 45.564 -0.025 RESID 66 (G): H 7.603 7.603 7.617 -0.014 RESID 67 (Y): N 119.699 119.699 121.688 -1.989 RESID 67 (Y): HA 4.542 4.542 4.299 0.243 RESID 67 (Y): C 175.838 175.838 176.030 -0.192 RESID 67 (Y): CA 57.858 57.858 58.764 -0.905 RESID 67 (Y): CB 38.564 38.564 38.051 0.513 RESID 67 (Y): H 8.248 8.248 7.962 0.286 RESID 68 (R): N 125.588 125.588 125.849 -0.261 RESID 68 (R): HA 4.389 4.389 4.425 -0.036 RESID 68 (R): C 174.479 174.479 175.238 -0.759 RESID 68 (R): CA 55.649 55.649 56.133 -0.484 RESID 68 (R): CB 28.357 28.357 28.071 0.286 RESID 68 (R): H 8.550 8.550 8.637 -0.087 RESID 69 (L): N 122.034 122.034 125.153 -3.119 RESID 69 (L): HA 4.711 4.711 4.726 -0.015 RESID 69 (L): C 175.630 175.630 175.534 0.096 RESID 69 (L): CA 53.367 53.367 53.413 -0.047 RESID 69 (L): CB 44.286 44.286 45.526 -1.240 RESID 69 (L): H 7.421 7.421 8.170 -0.749 RESID 70 (T): N 109.789 109.789 117.271 -7.482 RESID 70 (T): HA 4.721 4.721 4.673 0.048 RESID 70 (T): C 174.636 174.636 175.025 -0.389 RESID 70 (T): CA 59.377 59.377 61.415 -2.038 RESID 70 (T): CB 72.180 72.180 70.640 1.540 RESID 70 (T): H 8.163 8.163 9.332 -1.169 RESID 71 (L): N 122.563 122.563 123.392 -0.829 RESID 71 (L): HA 3.885 3.885 4.166 -0.281 RESID 71 (L): C 178.632 178.632 177.791 0.841 RESID 71 (L): CA 58.196 58.196 57.832 0.364 RESID 71 (L): CB 41.940 41.940 42.107 -0.167 RESID 71 (L): H 8.825 8.825 8.605 0.220 RESID 72 (R): N 115.949 115.949 118.293 -2.344 RESID 72 (R): HA 3.876 3.876 4.334 -0.458 RESID 72 (R): C 178.893 178.893 178.599 0.294 RESID 72 (R): CA 59.147 59.147 58.930 0.217 RESID 72 (R): CB 29.631 29.631 29.289 0.342 RESID 72 (R): H 8.244 8.244 8.438 -0.194 RESID 73 (E): N 117.665 117.665 120.419 -2.754 RESID 73 (E): HA 3.951 3.951 4.104 -0.153 RESID 73 (E): C 178.762 178.762 179.081 -0.319 RESID 73 (E): CA 59.092 59.092 59.692 -0.600 RESID 73 (E): CB 29.739 29.739 28.712 1.027 RESID 73 (E): H 7.461 7.461 7.974 -0.513 RESID 74 (L): N 117.724 117.724 119.032 -1.308 RESID 74 (L): HA 3.898 3.898 4.241 -0.343 RESID 74 (L): C 179.355 179.355 178.852 0.503 RESID 74 (L): CA 57.469 57.469 56.966 0.503 RESID 74 (L): CB 41.619 41.619 41.533 0.086 RESID 74 (L): H 7.413 7.413 7.297 0.116 RESID 75 (Y): N 114.976 114.976 116.965 -1.989 RESID 75 (Y): HA 4.054 4.054 4.396 -0.342 RESID 75 (Y): C 176.656 176.656 177.524 -0.868 RESID 75 (Y): CA 60.638 60.638 60.290 0.348 RESID 75 (Y): CB 39.688 39.688 37.849 1.839 RESID 75 (Y): H 8.086 8.086 7.482 0.604 RESID 76 (A): N 119.116 119.116 121.049 -1.933 RESID 76 (A): HA 4.052 4.052 4.342 -0.290 RESID 76 (A): C 178.156 178.156 177.213 0.943 RESID 76 (A): CA 54.468 54.468 53.288 1.180 RESID 76 (A): CB 18.535 18.535 19.582 -1.047 RESID 76 (A): H 7.776 7.776 7.701 0.075 RESID 77 (A): N 116.862 116.862 120.896 -4.034 RESID 77 (A): C 173.737 173.737 174.371 -0.634 RESID 77 (A): CA 49.713 49.713 49.514 0.200 RESID 77 (A): CB 19.226 19.226 19.603 -0.377 RESID 77 (A): H 6.706 6.706 7.865 -1.159 RESID 78 (P): HA 5.018 5.018 4.984 0.034 RESID 78 (P): CA 61.523 61.523 62.239 -0.716 RESID 78 (P): CB 28.845 28.845 30.592 -1.747 RESID 79 (T): N 111.947 111.947 112.415 -0.468 RESID 79 (T): HA 4.396 4.396 4.377 0.019 RESID 79 (T): C 173.000 173.000 173.884 -0.884 RESID 79 (T): CA 58.059 58.059 59.599 -1.540 RESID 79 (T): CB 72.247 72.247 72.209 0.038 RESID 79 (T): H 7.664 7.664 6.978 0.686 RESID 80 (L): N 123.227 123.227 121.966 1.261 RESID 80 (L): HA 3.747 3.747 3.949 -0.202 RESID 80 (L): C 179.028 179.028 178.120 0.908 RESID 80 (L): CA 58.209 58.209 57.567 0.642 RESID 80 (L): CB 41.579 41.579 41.846 -0.267 RESID 80 (L): H 9.609 9.609 8.840 0.769 RESID 81 (A): N 119.663 119.663 120.485 -0.822 RESID 81 (A): HA 4.141 4.141 4.036 0.105 RESID 81 (A): C 181.038 181.038 178.865 2.173 RESID 81 (A): CA 54.876 54.876 54.634 0.242 RESID 81 (A): CB 18.428 18.428 18.005 0.423 RESID 81 (A): H 8.831 8.831 9.064 -0.233 RESID 82 (A): N 122.181 122.181 122.250 -0.069 RESID 82 (A): HA 4.225 4.225 4.150 0.075 RESID 82 (A): C 181.868 181.868 179.493 2.375 RESID 82 (A): CA 54.808 54.808 55.071 -0.263 RESID 82 (A): CB 19.088 19.088 18.261 0.827 RESID 82 (A): H 8.272 8.272 7.799 0.473 RESID 83 (W): N 123.399 123.399 118.922 4.477 RESID 83 (W): HA 4.543 4.543 4.285 0.258 RESID 83 (W): C 178.633 178.633 178.801 -0.168 RESID 83 (W): CA 59.562 59.562 58.310 1.252 RESID 83 (W): CB 28.301 28.301 28.509 -0.208 RESID 83 (W): H 9.378 9.378 7.530 1.848 RESID 84 (N): N 118.250 118.250 118.253 -0.003 RESID 84 (N): HA 4.616 4.616 4.374 0.242 RESID 84 (N): C 177.231 177.231 177.454 -0.223 RESID 84 (N): CA 57.096 57.096 56.669 0.427 RESID 84 (N): CB 39.229 39.229 38.161 1.068 RESID 84 (N): H 9.136 9.136 8.609 0.527 RESID 85 (Q): N 116.261 116.261 120.097 -3.836 RESID 85 (Q): HA 4.011 4.011 4.058 -0.047 RESID 85 (Q): C 179.455 179.455 178.339 1.116 RESID 85 (Q): CA 58.748 58.748 58.498 0.250 RESID 85 (Q): CB 27.840 27.840 28.380 -0.540 RESID 85 (Q): H 7.511 7.511 8.056 -0.545 RESID 86 (L): N 121.554 121.554 116.158 5.396 RESID 86 (L): HA 4.041 4.041 4.025 0.016 RESID 86 (L): C 179.171 179.171 177.609 1.562 RESID 86 (L): CA 57.804 57.804 56.565 1.239 RESID 86 (L): CB 41.915 41.915 41.633 0.282 RESID 86 (L): H 8.172 8.172 8.085 0.087 RESID 87 (M): N 117.874 117.874 115.694 2.180 RESID 87 (M): HA 3.752 3.752 4.169 -0.417 RESID 87 (M): C 178.221 178.221 178.339 -0.118 RESID 87 (M): CA 59.481 59.481 58.402 1.079 RESID 87 (M): CB 34.875 34.875 33.545 1.330 RESID 87 (M): H 8.197 8.197 7.272 0.925 RESID 88 (L): N 117.598 117.598 122.110 -4.512 RESID 88 (L): HA 4.054 4.054 4.172 -0.118 RESID 88 (L): C 179.237 179.237 178.772 0.465 RESID 88 (L): CA 57.076 57.076 58.477 -1.401 RESID 88 (L): CB 42.395 42.395 41.844 0.551 RESID 88 (L): H 7.902 7.902 8.396 -0.494 RESID 89 (S): N 113.195 113.195 112.673 0.522 RESID 89 (S): HA 4.038 4.038 4.224 -0.186 RESID 89 (S): C 175.090 175.090 174.965 0.125 RESID 89 (S): CA 59.901 59.901 60.301 -0.400 RESID 89 (S): CB 63.834 63.834 63.217 0.617 RESID 89 (S): H 7.958 7.958 8.107 -0.149 RESID 90 (R): N 122.031 122.031 120.944 1.087 RESID 90 (R): HA 4.701 4.701 4.323 0.378 RESID 90 (R): C 175.695 175.695 175.719 -0.024 RESID 90 (R): CA 53.905 53.905 56.549 -2.644 RESID 90 (R): CB 29.631 29.631 30.608 -0.977 RESID 90 (R): H 7.923 7.923 7.470 0.453 RESID 91 (S): N 117.191 117.191 118.649 -1.458 RESID 91 (S): C 172.914 172.914 172.424 0.490 RESID 91 (S): CA 57.104 57.104 56.277 0.827 RESID 91 (S): CB 63.437 63.437 63.594 -0.157 RESID 91 (S): H 7.752 7.752 7.859 -0.107 RESID 92 (P): HA 4.420 4.420 4.626 -0.206 RESID 92 (P): CA 63.414 63.414 62.558 0.856 RESID 92 (P): CB 31.895 31.895 32.214 -0.319 N HA C CA CB H RESID 16 (R): 5.871 0.353 -1.824 -0.744 1.405 -0.333 RESID 17 (H): -2.312 0.212 -1.223 -1.349 0.772 -0.221 RESID 18 (A): 0.981 -0.234 2.079 0.451 0.604 0.515 RESID 19 (A): 2.363 -0.110 1.046 1.099 -0.748 0.388 RESID 20 (D): -1.430 0.302 -0.144 0.455 -0.691 0.203 RESID 21 (Y): 0.481 -0.148 -0.843 0.203 0.222 0.415 RESID 22 (Q): -0.590 -0.080 0.096 -0.462 -0.591 0.187 RESID 23 (Q): -0.096 0.044 -1.029 -0.289 0.993 0.265 RESID 24 (L): 0.873 0.226 -1.075 0.698 0.540 0.431 RESID 25 (R): -2.329 -0.166 -0.734 0.557 0.206 -0.153 RESID 26 (E): -2.671 -0.164 0.619 -0.049 -0.073 -0.119 RESID 27 (R): -1.056 -0.037 0.274 0.529 0.028 0.555 RESID 28 (L): 1.563 0.081 -0.151 0.437 0.842 0.352 RESID 29 (I): -2.285 -0.152 -0.064 0.150 0.249 -0.421 RESID 30 (Q): -1.300 0.160 0.692 -0.312 -0.006 -0.557 RESID 31 (E): 0.150 -0.147 -0.136 0.618 0.549 0.725 RESID 32 (L): -1.130 -0.023 -0.405 -0.213 -0.666 0.059 RESID 33 (N): 1.097 0.110 -0.213 -0.075 -0.427 0.165 RESID 34 (L): -0.348 0.040 1.051 -0.558 -0.556 -0.814 RESID 35 (T): 2.748 -0.065 0.915 1.219 -1.242 -0.010 RESID 36 (P): ----- -0.187 ----- 0.295 -0.187 ----- RESID 37 (Q): -0.067 -0.226 -0.006 1.027 0.005 -0.465 RESID 38 (Q): -2.652 -0.128 -1.204 0.114 1.168 0.042 RESID 39 (L): -2.109 -0.040 -0.483 0.117 -0.134 -0.766 RESID 40 (H): -0.206 0.257 0.364 -1.482 -0.585 0.308 RESID 41 (E): ----- 0.217 ----- ----- ----- ----- RESID 42 (E): -2.924 0.237 0.620 0.253 1.002 1.032 RESID 43 (S): 1.116 -0.337 -0.005 1.518 -1.185 -0.322 RESID 44 (N): -0.395 -0.342 0.573 0.219 -0.303 0.014 RESID 45 (L): 2.685 -0.200 -0.235 -0.136 0.345 1.360 RESID 46 (I): 1.026 0.116 1.719 -0.729 -1.201 -0.215 RESID 47 (Q): 3.272 -0.185 1.087 0.060 -0.073 -0.529 RESID 48 (A): -1.974 -0.222 -0.451 0.922 -1.072 0.201 RESID 49 (G): -3.952 ----- 1.783 0.085 ----- -0.360 RESID 50 (L): 1.467 -0.668 -1.344 1.995 -3.804 1.076 RESID 54 (R): -0.358 0.194 1.718 0.485 -0.134 -0.562 RESID 55 (L): -0.373 -0.117 0.176 1.042 -0.585 0.752 RESID 56 (M): -0.439 0.252 0.219 -0.939 -0.802 -0.049 RESID 57 (R): 0.803 0.218 2.098 0.003 -0.313 -0.451 RESID 58 (W): 4.007 0.044 -0.437 2.692 -0.999 0.398 RESID 59 (L): 0.114 -0.080 0.867 1.781 -0.428 0.669 RESID 60 (H): -0.498 -0.057 0.582 0.922 0.375 -0.127 RESID 61 (W): 1.847 -0.113 2.442 1.548 -0.698 0.300 RESID 62 (F): 0.723 -0.108 0.614 1.464 -0.144 1.274 RESID 63 (R): -0.088 -0.018 2.469 0.733 -0.196 -0.069 RESID 64 (K): 2.505 -0.042 0.355 -0.051 -0.264 0.768 RESID 65 (N): -0.704 -0.236 -0.686 1.766 1.006 -0.505 RESID 66 (G): -1.217 ----- -1.021 -0.025 ----- -0.014 RESID 67 (Y): -1.989 0.243 -0.192 -0.905 0.513 0.286 RESID 68 (R): -0.261 -0.036 -0.759 -0.484 0.286 -0.087 RESID 69 (L): -3.119 -0.015 0.096 -0.047 -1.240 -0.749 RESID 70 (T): -7.482 0.048 -0.389 -2.038 1.540 -1.169 RESID 71 (L): -0.829 -0.281 0.841 0.364 -0.167 0.220 RESID 72 (R): -2.344 -0.458 0.294 0.217 0.342 -0.194 RESID 73 (E): -2.754 -0.153 -0.319 -0.600 1.027 -0.513 RESID 74 (L): -1.308 -0.343 0.503 0.503 0.086 0.116 RESID 75 (Y): -1.989 -0.342 -0.868 0.348 1.839 0.604 RESID 76 (A): -1.933 -0.290 0.943 1.180 -1.047 0.075 RESID 77 (A): -4.034 ----- -0.634 0.200 -0.377 -1.159 RESID 78 (P): ----- 0.034 ----- -0.716 -1.747 ----- RESID 79 (T): -0.468 0.019 -0.884 -1.540 0.038 0.686 RESID 80 (L): 1.261 -0.202 0.908 0.642 -0.267 0.769 RESID 81 (A): -0.822 0.105 2.173 0.242 0.423 -0.233 RESID 82 (A): -0.069 0.075 2.375 -0.263 0.827 0.473 RESID 83 (W): 4.477 0.258 -0.168 1.252 -0.208 1.848 RESID 84 (N): -0.003 0.242 -0.223 0.427 1.068 0.527 RESID 85 (Q): -3.836 -0.047 1.116 0.250 -0.540 -0.545 RESID 86 (L): 5.396 0.016 1.562 1.239 0.282 0.087 RESID 87 (M): 2.180 -0.417 -0.118 1.079 1.330 0.925 RESID 88 (L): -4.512 -0.118 0.465 -1.401 0.551 -0.494 RESID 89 (S): 0.522 -0.186 0.125 -0.400 0.617 -0.149 RESID 90 (R): 1.087 0.378 -0.024 -2.644 -0.977 0.453 RESID 91 (S): -1.458 ----- 0.490 0.827 -0.157 -0.107 RESID 92 (P): ----- -0.206 ----- 0.856 -0.319 ----- DATA CS_STAT_INFO N RMS: 2.312 ppm Count: 71 Average Difference: 0.301 +/- 2.308 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 75 Average Difference: 0.030 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 1.007 ppm Count: 71 Average Difference: -0.261 +/- 0.979 ppm DATA CS_STAT_INFO CA RMS: 0.957 ppm Count: 74 Average Difference: -0.238 +/- 0.933 ppm DATA CS_STAT_INFO CB RMS: 0.901 ppm Count: 72 Average Difference: 0.086 +/- 0.903 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 71 Average Difference: -0.101 +/- 0.575 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.857 119.857 117.390 2.467 RESID 15 (N): HA 4.719 4.719 4.564 0.155 RESID 15 (N): C 175.735 175.735 175.508 0.227 RESID 15 (N): CA 53.556 53.556 53.897 -0.341 RESID 15 (N): CB 38.731 38.731 39.037 -0.306 RESID 15 (N): H 8.425 8.425 8.482 -0.057 RESID 16 (R): N 122.030 122.030 115.576 6.454 RESID 16 (R): HA 4.211 4.211 3.890 0.321 RESID 16 (R): C 176.669 176.669 177.651 -0.982 RESID 16 (R): CA 57.735 57.735 57.285 0.450 RESID 16 (R): CB 30.224 30.224 28.832 1.392 RESID 16 (R): H 8.347 8.347 8.809 -0.462 RESID 17 (H): N 118.590 118.590 119.881 -1.291 RESID 17 (H): HA 4.563 4.563 4.400 0.163 RESID 17 (H): C 176.284 176.284 177.199 -0.915 RESID 17 (H): CA 58.394 58.394 59.635 -1.241 RESID 17 (H): CB 30.362 30.362 29.569 0.793 RESID 17 (H): H 8.395 8.395 8.510 -0.115 RESID 18 (A): N 122.047 122.047 121.720 0.327 RESID 18 (A): HA 4.182 4.182 4.209 -0.027 RESID 18 (A): C 180.003 180.003 178.484 1.519 RESID 18 (A): CA 54.294 54.294 54.172 0.122 RESID 18 (A): CB 18.849 18.849 18.075 0.775 RESID 18 (A): H 8.436 8.436 8.191 0.245 RESID 19 (A): N 122.607 122.607 120.000 2.607 RESID 19 (A): HA 4.275 4.275 4.189 0.086 RESID 19 (A): C 180.295 180.295 178.709 1.586 RESID 19 (A): CA 55.040 55.040 54.669 0.371 RESID 19 (A): CB 18.267 18.267 18.832 -0.565 RESID 19 (A): H 8.402 8.402 8.127 0.275 RESID 20 (D): N 118.796 118.796 118.029 0.767 RESID 20 (D): HA 4.837 4.837 4.690 0.147 RESID 20 (D): C 177.313 177.313 177.557 -0.244 RESID 20 (D): CA 56.725 56.725 56.115 0.610 RESID 20 (D): CB 40.189 40.189 41.243 -1.054 RESID 20 (D): H 8.317 8.317 8.150 0.167 RESID 21 (Y): N 120.958 120.958 118.873 2.085 RESID 21 (Y): HA 4.058 4.058 4.463 -0.405 RESID 21 (Y): C 176.282 176.282 177.040 -0.758 RESID 21 (Y): CA 61.892 61.892 60.662 1.230 RESID 21 (Y): CB 38.655 38.655 38.092 0.563 RESID 21 (Y): H 8.679 8.679 7.463 1.216 RESID 22 (Q): N 117.715 117.715 118.961 -1.246 RESID 22 (Q): HA 3.826 3.826 3.544 0.282 RESID 22 (Q): C 178.197 178.197 178.138 0.059 RESID 22 (Q): CA 59.110 59.110 58.779 0.331 RESID 22 (Q): CB 27.430 27.430 27.799 -0.369 RESID 22 (Q): H 8.236 8.236 7.690 0.546 RESID 23 (Q): N 118.526 118.526 119.340 -0.814 RESID 23 (Q): HA 4.100 4.100 4.304 -0.204 RESID 23 (Q): C 177.521 177.521 178.810 -1.289 RESID 23 (Q): CA 58.915 58.915 58.709 0.206 RESID 23 (Q): CB 29.032 29.032 28.354 0.678 RESID 23 (Q): H 8.003 8.003 8.115 -0.112 RESID 24 (L): N 121.914 121.914 121.358 0.556 RESID 24 (L): HA 3.444 3.444 3.260 0.184 RESID 24 (L): C 176.882 176.882 178.065 -1.183 RESID 24 (L): CA 58.115 58.115 58.191 -0.076 RESID 24 (L): CB 41.704 41.704 41.826 -0.122 RESID 24 (L): H 8.031 8.031 8.364 -0.333 RESID 25 (R): N 116.645 116.645 118.389 -1.744 RESID 25 (R): HA 3.395 3.395 3.738 -0.343 RESID 25 (R): C 177.469 177.469 178.415 -0.946 RESID 25 (R): CA 60.246 60.246 59.414 0.832 RESID 25 (R): CB 29.925 29.925 29.908 0.017 RESID 25 (R): H 7.981 7.981 7.959 0.022 RESID 26 (E): N 115.943 115.943 119.192 -3.249 RESID 26 (E): HA 3.832 3.832 3.891 -0.059 RESID 26 (E): C 179.682 179.682 178.995 0.687 RESID 26 (E): CA 59.517 59.517 59.387 0.130 RESID 26 (E): CB 29.439 29.439 29.361 0.078 RESID 26 (E): H 8.160 8.160 8.330 -0.170 RESID 27 (R): N 118.766 118.766 120.229 -1.463 RESID 27 (R): HA 4.144 4.144 4.119 0.025 RESID 27 (R): C 179.241 179.241 178.523 0.718 RESID 27 (R): CA 58.855 58.855 58.812 0.043 RESID 27 (R): CB 29.996 29.996 30.253 -0.257 RESID 27 (R): H 8.283 8.283 7.835 0.448 RESID 28 (L): N 122.077 122.077 120.916 1.161 RESID 28 (L): HA 4.106 4.106 3.963 0.143 RESID 28 (L): C 178.766 178.766 179.032 -0.266 RESID 28 (L): CA 58.558 58.558 57.864 0.694 RESID 28 (L): CB 42.514 42.514 41.556 0.958 RESID 28 (L): H 8.389 8.389 8.077 0.312 RESID 29 (I): N 117.586 117.586 118.305 -0.719 RESID 29 (I): HA 3.339 3.339 3.542 -0.203 RESID 29 (I): C 177.927 177.927 177.729 0.198 RESID 29 (I): CA 66.203 66.203 65.845 0.358 RESID 29 (I): CB 37.823 37.823 37.540 0.283 RESID 29 (I): H 7.914 7.914 8.029 -0.115 RESID 30 (Q): N 116.395 116.395 118.297 -1.902 RESID 30 (Q): HA 4.157 4.157 4.127 0.030 RESID 30 (Q): C 179.400 179.400 179.059 0.341 RESID 30 (Q): CA 58.410 58.410 58.588 -0.178 RESID 30 (Q): CB 28.804 28.804 28.819 -0.015 RESID 30 (Q): H 7.287 7.287 7.896 -0.609 RESID 31 (E): N 120.336 120.336 121.951 -1.615 RESID 31 (E): HA 4.023 4.023 4.158 -0.135 RESID 31 (E): C 178.395 178.395 178.164 0.231 RESID 31 (E): CA 59.377 59.377 58.959 0.418 RESID 31 (E): CB 30.436 30.436 29.672 0.764 RESID 31 (E): H 8.814 8.814 8.772 0.042 RESID 32 (L): N 115.139 115.139 114.597 0.542 RESID 32 (L): HA 4.377 4.377 4.490 -0.113 RESID 32 (L): C 176.033 176.033 176.499 -0.466 RESID 32 (L): CA 54.101 54.101 54.271 -0.170 RESID 32 (L): CB 41.354 41.354 42.501 -1.147 RESID 32 (L): H 8.109 8.109 7.970 0.139 RESID 33 (N): N 116.751 116.751 117.899 -1.148 RESID 33 (N): HA 4.453 4.453 4.390 0.063 RESID 33 (N): C 174.288 174.288 174.029 0.259 RESID 33 (N): CA 54.024 54.024 54.020 0.004 RESID 33 (N): CB 36.929 36.929 37.623 -0.695 RESID 33 (N): H 7.796 7.796 7.810 -0.014 RESID 34 (L): N 117.139 117.139 119.030 -1.891 RESID 34 (L): HA 4.787 4.787 4.774 0.013 RESID 34 (L): C 176.521 176.521 175.412 1.109 RESID 34 (L): CA 53.079 53.079 53.173 -0.094 RESID 34 (L): CB 44.673 44.673 47.275 -2.602 RESID 34 (L): H 7.728 7.728 8.571 -0.843 RESID 35 (T): N 110.751 110.751 110.402 0.349 RESID 35 (T): HA 4.803 4.803 4.859 -0.056 RESID 35 (T): C 174.438 174.438 173.754 0.684 RESID 35 (T): CA 59.445 59.445 58.745 0.700 RESID 35 (T): CB 68.651 68.651 69.466 -0.815 RESID 35 (T): H 8.001 8.001 8.108 -0.107 RESID 36 (P): HA 4.077 4.077 4.214 -0.137 RESID 36 (P): CA 65.645 65.645 65.603 0.041 RESID 36 (P): CB 31.632 31.632 31.658 -0.026 RESID 37 (Q): N 112.874 112.874 113.730 -0.856 RESID 37 (Q): HA 4.105 4.105 4.258 -0.153 RESID 37 (Q): C 176.960 176.960 176.555 0.405 RESID 37 (Q): CA 57.891 57.891 56.892 0.998 RESID 37 (Q): CB 27.902 27.902 28.126 -0.224 RESID 37 (Q): H 8.005 8.005 8.466 -0.461 RESID 38 (Q): N 116.477 116.477 117.012 -0.535 RESID 38 (Q): HA 4.187 4.187 4.415 -0.228 RESID 38 (Q): C 175.508 175.508 175.775 -0.267 RESID 38 (Q): CA 56.398 56.398 55.765 0.633 RESID 38 (Q): CB 31.126 31.126 29.949 1.177 RESID 38 (Q): H 7.663 7.663 7.751 -0.088 RESID 39 (L): N 120.726 120.726 122.197 -1.471 RESID 39 (L): HA 4.371 4.371 4.761 -0.390 RESID 39 (L): C 174.277 174.277 175.239 -0.962 RESID 39 (L): CA 53.959 53.959 54.047 -0.088 RESID 39 (L): CB 41.610 41.610 42.952 -1.342 RESID 39 (L): H 7.286 7.286 7.350 -0.064 RESID 40 (H): N 124.680 124.680 121.004 3.676 RESID 40 (H): HA 4.808 4.808 4.689 0.119 RESID 40 (H): C 176.727 176.727 175.618 1.109 RESID 40 (H): CA 54.762 54.762 54.743 0.019 RESID 40 (H): CB 31.521 31.521 31.187 0.334 RESID 40 (H): H 8.158 8.158 8.231 -0.073 RESID 41 (E): HA 4.029 4.029 4.118 -0.089 RESID 42 (E): N 113.813 113.813 119.093 -5.280 RESID 42 (E): HA 4.547 4.547 4.223 0.324 RESID 42 (E): C 176.680 176.680 176.261 0.419 RESID 42 (E): CA 55.313 55.313 56.406 -1.093 RESID 42 (E): CB 29.165 29.165 29.080 0.085 RESID 42 (E): H 8.808 8.808 8.238 0.570 RESID 43 (S): N 118.066 118.066 116.945 1.121 RESID 43 (S): HA 4.088 4.088 4.038 0.050 RESID 43 (S): C 173.663 173.663 173.864 -0.201 RESID 43 (S): CA 60.156 60.156 58.932 1.224 RESID 43 (S): CB 62.827 62.827 63.313 -0.486 RESID 43 (S): H 7.485 7.485 7.068 0.417 RESID 44 (N): N 123.218 123.218 122.643 0.575 RESID 44 (N): HA 4.392 4.392 5.004 -0.612 RESID 44 (N): C 176.926 176.926 176.365 0.561 RESID 44 (N): CA 53.987 53.987 53.403 0.584 RESID 44 (N): CB 38.433 38.433 39.401 -0.968 RESID 44 (N): H 8.811 8.811 8.529 0.282 RESID 45 (L): N 128.735 128.735 124.738 3.997 RESID 45 (L): HA 3.722 3.722 3.972 -0.250 RESID 45 (L): C 178.143 178.143 178.481 -0.338 RESID 45 (L): CA 57.149 57.149 56.681 0.468 RESID 45 (L): CB 42.250 42.250 41.927 0.323 RESID 45 (L): H 9.385 9.385 8.455 0.930 RESID 46 (I): N 119.379 119.379 119.619 -0.240 RESID 46 (I): HA 4.187 4.187 4.081 0.106 RESID 46 (I): C 180.926 180.926 179.101 1.825 RESID 46 (I): CA 63.814 63.814 64.527 -0.713 RESID 46 (I): CB 36.709 36.709 37.804 -1.095 RESID 46 (I): H 7.659 7.659 7.640 0.019 RESID 47 (Q): N 121.737 121.737 118.081 3.656 RESID 47 (Q): HA 3.989 3.989 4.173 -0.184 RESID 47 (Q): C 177.739 177.739 176.508 1.231 RESID 47 (Q): CA 58.033 58.033 57.696 0.337 RESID 47 (Q): CB 27.985 27.985 27.873 0.112 RESID 47 (Q): H 8.161 8.161 8.367 -0.206 RESID 48 (A): N 117.777 117.777 119.583 -1.806 RESID 48 (A): HA 4.260 4.260 4.472 -0.212 RESID 48 (A): C 176.582 176.582 177.530 -0.948 RESID 48 (A): CA 52.710 52.710 51.571 1.139 RESID 48 (A): CB 18.601 18.601 19.391 -0.790 RESID 48 (A): H 7.448 7.448 7.339 0.109 RESID 49 (G): N 102.932 102.932 106.880 -3.948 RESID 49 (G): C 174.451 174.451 173.308 1.143 RESID 49 (G): CA 44.967 44.967 44.936 0.031 RESID 49 (G): H 7.445 7.445 7.824 -0.379 RESID 50 (L): N 123.058 123.058 121.661 1.397 RESID 50 (L): HA 4.257 4.257 4.836 -0.579 RESID 50 (L): C 173.460 173.460 175.166 -1.706 RESID 50 (L): CA 55.909 55.909 53.188 2.721 RESID 50 (L): CB 41.454 41.454 44.660 -3.206 RESID 50 (L): H 8.545 8.545 7.345 1.200 RESID 54 (R): N 121.407 121.407 122.021 -0.614 RESID 54 (R): HA 4.088 4.088 3.883 0.205 RESID 54 (R): C 179.647 179.647 177.742 1.905 RESID 54 (R): CA 59.615 59.615 59.090 0.525 RESID 54 (R): CB 30.633 30.633 30.840 -0.207 RESID 54 (R): H 8.412 8.412 9.061 -0.649 RESID 55 (L): N 121.118 121.118 121.741 -0.623 RESID 55 (L): HA 4.332 4.332 4.394 -0.062 RESID 55 (L): C 178.416 178.416 178.341 0.075 RESID 55 (L): CA 59.035 59.035 58.599 0.436 RESID 55 (L): CB 41.718 41.718 41.203 0.515 RESID 55 (L): H 9.050 9.050 8.111 0.939 RESID 56 (M): N 117.969 117.969 117.243 0.726 RESID 56 (M): HA 4.284 4.284 4.193 0.091 RESID 56 (M): C 178.301 178.301 178.370 -0.069 RESID 56 (M): CA 57.927 57.927 57.943 -0.016 RESID 56 (M): CB 31.317 31.317 31.535 -0.218 RESID 56 (M): H 7.875 7.875 7.958 -0.083 RESID 57 (R): N 119.532 119.532 119.528 0.004 RESID 57 (R): HA 4.096 4.096 3.932 0.164 RESID 57 (R): C 180.458 180.458 178.996 1.462 RESID 57 (R): CA 59.770 59.770 60.123 -0.353 RESID 57 (R): CB 29.520 29.520 29.733 -0.212 RESID 57 (R): H 7.609 7.609 8.196 -0.587 RESID 58 (W): N 121.820 121.820 119.871 1.949 RESID 58 (W): HA 4.465 4.465 4.302 0.163 RESID 58 (W): C 177.973 177.973 178.251 -0.278 RESID 58 (W): CA 61.063 61.063 59.840 1.223 RESID 58 (W): CB 28.348 28.348 29.415 -1.067 RESID 58 (W): H 8.207 8.207 8.314 -0.107 RESID 59 (L): N 121.654 121.654 120.654 1.000 RESID 59 (L): HA 4.274 4.274 4.181 0.093 RESID 59 (L): C 178.823 178.823 178.038 0.785 RESID 59 (L): CA 59.044 59.044 57.052 1.992 RESID 59 (L): CB 40.851 40.851 41.094 -0.243 RESID 59 (L): H 8.599 8.599 8.165 0.434 RESID 60 (H): N 116.952 116.952 119.955 -3.003 RESID 60 (H): HA 4.389 4.389 4.202 0.187 RESID 60 (H): C 177.635 177.635 177.015 0.620 RESID 60 (H): CA 59.755 59.755 60.776 -1.021 RESID 60 (H): CB 30.083 30.083 30.463 -0.380 RESID 60 (H): H 7.909 7.909 8.920 -1.011 RESID 61 (W): N 123.194 123.194 121.805 1.389 RESID 61 (W): HA 4.032 4.032 4.141 -0.109 RESID 61 (W): C 179.298 179.298 178.097 1.201 RESID 61 (W): CA 62.541 62.541 61.375 1.166 RESID 61 (W): CB 28.839 28.839 28.902 -0.063 RESID 61 (W): H 8.142 8.142 7.975 0.167 RESID 62 (F): N 120.038 120.038 116.821 3.217 RESID 62 (F): HA 4.205 4.205 3.722 0.483 RESID 62 (F): C 179.080 179.080 178.563 0.517 RESID 62 (F): CA 63.629 63.629 60.425 3.204 RESID 62 (F): CB 38.664 38.664 37.785 0.879 RESID 62 (F): H 9.447 9.447 8.056 1.391 RESID 63 (R): N 118.560 118.560 119.269 -0.709 RESID 63 (R): HA 4.258 4.258 4.302 -0.044 RESID 63 (R): C 181.328 181.328 179.362 1.966 RESID 63 (R): CA 59.257 59.257 57.900 1.357 RESID 63 (R): CB 29.697 29.697 29.413 0.284 RESID 63 (R): H 8.665 8.665 8.701 -0.036 RESID 64 (K): N 122.759 122.759 118.374 4.385 RESID 64 (K): HA 4.019 4.019 4.112 -0.093 RESID 64 (K): C 177.595 177.595 176.992 0.603 RESID 64 (K): CA 58.651 58.651 57.827 0.824 RESID 64 (K): CB 31.510 31.510 31.937 -0.427 RESID 64 (K): H 8.690 8.690 7.980 0.710 RESID 65 (N): N 115.681 115.681 115.671 0.010 RESID 65 (N): HA 4.532 4.532 4.823 -0.291 RESID 65 (N): C 173.405 173.405 174.831 -1.426 RESID 65 (N): CA 53.685 53.685 51.892 1.793 RESID 65 (N): CB 39.038 39.038 38.901 0.137 RESID 65 (N): H 7.246 7.246 7.566 -0.320 RESID 66 (G): N 105.186 105.186 106.070 -0.884 RESID 66 (G): C 173.869 173.869 174.013 -0.144 RESID 66 (G): CA 45.539 45.539 45.223 0.316 RESID 66 (G): H 7.603 7.603 7.794 -0.191 RESID 67 (Y): N 119.699 119.699 120.505 -0.806 RESID 67 (Y): HA 4.542 4.542 4.197 0.345 RESID 67 (Y): C 175.838 175.838 175.612 0.226 RESID 67 (Y): CA 57.858 57.858 57.788 0.070 RESID 67 (Y): CB 38.564 38.564 38.655 -0.091 RESID 67 (Y): H 8.248 8.248 8.364 -0.116 RESID 68 (R): N 125.588 125.588 125.867 -0.279 RESID 68 (R): HA 4.389 4.389 4.373 0.016 RESID 68 (R): C 174.479 174.479 174.363 0.116 RESID 68 (R): CA 55.649 55.649 56.246 -0.597 RESID 68 (R): CB 28.357 28.357 28.559 -0.202 RESID 68 (R): H 8.550 8.550 8.936 -0.386 RESID 69 (L): N 122.034 122.034 123.441 -1.407 RESID 69 (L): HA 4.711 4.711 4.826 -0.115 RESID 69 (L): C 175.630 175.630 176.142 -0.512 RESID 69 (L): CA 53.367 53.367 53.887 -0.520 RESID 69 (L): CB 44.286 44.286 46.653 -2.367 RESID 69 (L): H 7.421 7.421 8.062 -0.641 RESID 70 (T): N 109.789 109.789 117.214 -7.425 RESID 70 (T): HA 4.721 4.721 4.776 -0.055 RESID 70 (T): C 174.636 174.636 174.763 -0.127 RESID 70 (T): CA 59.377 59.377 61.084 -1.707 RESID 70 (T): CB 72.180 72.180 71.632 0.548 RESID 70 (T): H 8.163 8.163 9.477 -1.314 RESID 71 (L): N 122.563 122.563 124.141 -1.578 RESID 71 (L): HA 3.885 3.885 4.221 -0.336 RESID 71 (L): C 178.632 178.632 177.780 0.852 RESID 71 (L): CA 58.196 58.196 58.266 -0.070 RESID 71 (L): CB 41.940 41.940 42.018 -0.078 RESID 71 (L): H 8.825 8.825 8.732 0.093 RESID 72 (R): N 115.949 115.949 117.076 -1.127 RESID 72 (R): HA 3.876 3.876 4.290 -0.414 RESID 72 (R): C 178.893 178.893 179.026 -0.133 RESID 72 (R): CA 59.147 59.147 59.023 0.124 RESID 72 (R): CB 29.631 29.631 29.056 0.575 RESID 72 (R): H 8.244 8.244 8.675 -0.431 RESID 73 (E): N 117.665 117.665 120.121 -2.456 RESID 73 (E): HA 3.951 3.951 4.163 -0.212 RESID 73 (E): C 178.762 178.762 179.178 -0.416 RESID 73 (E): CA 59.092 59.092 59.627 -0.535 RESID 73 (E): CB 29.739 29.739 28.674 1.065 RESID 73 (E): H 7.461 7.461 8.113 -0.652 RESID 74 (L): N 117.724 117.724 119.872 -2.148 RESID 74 (L): HA 3.898 3.898 4.233 -0.335 RESID 74 (L): C 179.355 179.355 179.844 -0.489 RESID 74 (L): CA 57.469 57.469 57.435 0.034 RESID 74 (L): CB 41.619 41.619 41.532 0.087 RESID 74 (L): H 7.413 7.413 7.476 -0.063 RESID 75 (Y): N 114.976 114.976 121.142 -6.166 RESID 75 (Y): HA 4.054 4.054 4.357 -0.303 RESID 75 (Y): C 176.656 176.656 177.082 -0.426 RESID 75 (Y): CA 60.638 60.638 60.037 0.601 RESID 75 (Y): CB 39.688 39.688 38.147 1.542 RESID 75 (Y): H 8.086 8.086 8.395 -0.309 RESID 76 (A): N 119.116 119.116 121.103 -1.987 RESID 76 (A): HA 4.052 4.052 4.236 -0.184 RESID 76 (A): C 178.156 178.156 177.053 1.103 RESID 76 (A): CA 54.468 54.468 53.311 1.157 RESID 76 (A): CB 18.535 18.535 19.573 -1.038 RESID 76 (A): H 7.776 7.776 7.887 -0.111 RESID 77 (A): N 116.862 116.862 120.786 -3.924 RESID 77 (A): C 173.737 173.737 174.734 -0.997 RESID 77 (A): CA 49.713 49.713 49.297 0.416 RESID 77 (A): CB 19.226 19.226 19.400 -0.174 RESID 77 (A): H 6.706 6.706 7.807 -1.101 RESID 78 (P): HA 5.018 5.018 5.110 -0.092 RESID 78 (P): CA 61.523 61.523 62.568 -1.045 RESID 78 (P): CB 28.845 28.845 30.411 -1.566 RESID 79 (T): N 111.947 111.947 113.755 -1.808 RESID 79 (T): HA 4.396 4.396 4.894 -0.498 RESID 79 (T): C 173.000 173.000 174.612 -1.612 RESID 79 (T): CA 58.059 58.059 59.550 -1.491 RESID 79 (T): CB 72.247 72.247 72.721 -0.474 RESID 79 (T): H 7.664 7.664 7.702 -0.038 RESID 80 (L): N 123.227 123.227 123.831 -0.604 RESID 80 (L): HA 3.747 3.747 4.099 -0.352 RESID 80 (L): C 179.028 179.028 177.864 1.164 RESID 80 (L): CA 58.209 58.209 56.551 1.657 RESID 80 (L): CB 41.579 41.579 41.178 0.401 RESID 80 (L): H 9.609 9.609 8.718 0.891 RESID 81 (A): N 119.663 119.663 122.231 -2.568 RESID 81 (A): HA 4.141 4.141 4.339 -0.198 RESID 81 (A): C 181.038 181.038 179.318 1.720 RESID 81 (A): CA 54.876 54.876 55.077 -0.201 RESID 81 (A): CB 18.428 18.428 18.227 0.201 RESID 81 (A): H 8.831 8.831 8.552 0.279 RESID 82 (A): N 122.181 122.181 121.611 0.570 RESID 82 (A): HA 4.225 4.225 4.174 0.051 RESID 82 (A): C 181.868 181.868 179.746 2.122 RESID 82 (A): CA 54.808 54.808 54.884 -0.076 RESID 82 (A): CB 19.088 19.088 18.354 0.734 RESID 82 (A): H 8.272 8.272 7.597 0.675 RESID 83 (W): N 123.399 123.399 119.461 3.938 RESID 83 (W): HA 4.543 4.543 4.269 0.274 RESID 83 (W): C 178.633 178.633 178.595 0.038 RESID 83 (W): CA 59.562 59.562 59.416 0.146 RESID 83 (W): CB 28.301 28.301 28.500 -0.199 RESID 83 (W): H 9.378 9.378 8.233 1.145 RESID 84 (N): N 118.250 118.250 116.996 1.254 RESID 84 (N): HA 4.616 4.616 4.242 0.374 RESID 84 (N): C 177.231 177.231 177.644 -0.413 RESID 84 (N): CA 57.096 57.096 56.351 0.745 RESID 84 (N): CB 39.229 39.229 37.739 1.490 RESID 84 (N): H 9.136 9.136 8.552 0.584 RESID 85 (Q): N 116.261 116.261 119.843 -3.582 RESID 85 (Q): HA 4.011 4.011 4.036 -0.025 RESID 85 (Q): C 179.455 179.455 178.206 1.249 RESID 85 (Q): CA 58.748 58.748 59.056 -0.308 RESID 85 (Q): CB 27.840 27.840 28.482 -0.641 RESID 85 (Q): H 7.511 7.511 8.095 -0.584 RESID 86 (L): N 121.554 121.554 118.301 3.253 RESID 86 (L): HA 4.041 4.041 4.007 0.034 RESID 86 (L): C 179.171 179.171 177.976 1.195 RESID 86 (L): CA 57.804 57.804 56.904 0.900 RESID 86 (L): CB 41.915 41.915 41.509 0.406 RESID 86 (L): H 8.172 8.172 8.217 -0.045 RESID 87 (M): N 117.874 117.874 115.099 2.775 RESID 87 (M): HA 3.752 3.752 4.396 -0.644 RESID 87 (M): C 178.221 178.221 178.525 -0.304 RESID 87 (M): CA 59.481 59.481 55.974 3.507 RESID 87 (M): CB 34.875 34.875 32.987 1.888 RESID 87 (M): H 8.197 8.197 7.485 0.712 RESID 88 (L): N 117.598 117.598 123.281 -5.683 RESID 88 (L): HA 4.054 4.054 4.178 -0.124 RESID 88 (L): C 179.237 179.237 178.560 0.677 RESID 88 (L): CA 57.076 57.076 58.016 -0.940 RESID 88 (L): CB 42.395 42.395 41.691 0.704 RESID 88 (L): H 7.902 7.902 8.284 -0.382 RESID 89 (S): N 113.195 113.195 112.025 1.170 RESID 89 (S): HA 4.038 4.038 4.284 -0.246 RESID 89 (S): C 175.090 175.090 174.884 0.206 RESID 89 (S): CA 59.901 59.901 60.158 -0.257 RESID 89 (S): CB 63.834 63.834 63.043 0.791 RESID 89 (S): H 7.958 7.958 8.329 -0.371 RESID 90 (R): N 122.031 122.031 118.189 3.842 RESID 90 (R): HA 4.701 4.701 4.420 0.281 RESID 90 (R): C 175.695 175.695 176.080 -0.385 RESID 90 (R): CA 53.905 53.905 54.976 -1.071 RESID 90 (R): CB 29.631 29.631 30.796 -1.165 RESID 90 (R): H 7.923 7.923 7.760 0.163 RESID 91 (S): N 117.191 117.191 117.593 -0.402 RESID 91 (S): C 172.914 172.914 172.299 0.615 RESID 91 (S): CA 57.104 57.104 56.359 0.745 RESID 91 (S): CB 63.437 63.437 64.230 -0.793 RESID 91 (S): H 7.752 7.752 7.772 -0.020 RESID 92 (P): HA 4.420 4.420 4.813 -0.393 RESID 92 (P): CA 63.414 63.414 62.180 1.234 RESID 92 (P): CB 31.895 31.895 32.463 -0.568 N HA C CA CB H RESID 16 (R): 6.454 0.321 -0.982 0.450 1.392 -0.462 RESID 17 (H): -1.291 0.163 -0.915 -1.241 0.793 -0.115 RESID 18 (A): 0.327 -0.027 1.519 0.122 0.775 0.245 RESID 19 (A): 2.607 0.086 1.586 0.371 -0.565 0.275 RESID 20 (D): 0.767 0.147 -0.244 0.610 -1.054 0.167 RESID 21 (Y): 2.085 -0.405 -0.758 1.230 0.563 1.216 RESID 22 (Q): -1.246 0.282 0.059 0.331 -0.369 0.546 RESID 23 (Q): -0.814 -0.204 -1.289 0.206 0.678 -0.112 RESID 24 (L): 0.556 0.184 -1.183 -0.076 -0.122 -0.333 RESID 25 (R): -1.744 -0.343 -0.946 0.832 0.017 0.022 RESID 26 (E): -3.249 -0.059 0.687 0.130 0.078 -0.170 RESID 27 (R): -1.463 0.025 0.718 0.043 -0.257 0.448 RESID 28 (L): 1.161 0.143 -0.266 0.694 0.958 0.312 RESID 29 (I): -0.719 -0.203 0.198 0.358 0.283 -0.115 RESID 30 (Q): -1.902 0.030 0.341 -0.178 -0.015 -0.609 RESID 31 (E): -1.615 -0.135 0.231 0.418 0.764 0.042 RESID 32 (L): 0.542 -0.113 -0.466 -0.170 -1.147 0.139 RESID 33 (N): -1.148 0.063 0.259 0.004 -0.695 -0.014 RESID 34 (L): -1.891 0.013 1.109 -0.094 -2.602 -0.843 RESID 35 (T): 0.349 -0.056 0.684 0.700 -0.815 -0.107 RESID 36 (P): ----- -0.137 ----- 0.041 -0.026 ----- RESID 37 (Q): -0.856 -0.153 0.405 0.998 -0.224 -0.461 RESID 38 (Q): -0.535 -0.228 -0.267 0.633 1.177 -0.088 RESID 39 (L): -1.471 -0.390 -0.962 -0.088 -1.342 -0.064 RESID 40 (H): 3.676 0.119 1.109 0.019 0.334 -0.073 RESID 41 (E): ----- -0.089 ----- ----- ----- ----- RESID 42 (E): -5.280 0.324 0.419 -1.093 0.085 0.570 RESID 43 (S): 1.121 0.050 -0.201 1.224 -0.486 0.417 RESID 44 (N): 0.575 -0.612 0.561 0.584 -0.968 0.282 RESID 45 (L): 3.997 -0.250 -0.338 0.468 0.323 0.930 RESID 46 (I): -0.240 0.106 1.825 -0.713 -1.095 0.019 RESID 47 (Q): 3.656 -0.184 1.231 0.337 0.112 -0.206 RESID 48 (A): -1.806 -0.212 -0.948 1.139 -0.790 0.109 RESID 49 (G): -3.948 ----- 1.143 0.031 ----- -0.379 RESID 50 (L): 1.397 -0.579 -1.706 2.721 -3.206 1.200 RESID 54 (R): -0.614 0.205 1.905 0.525 -0.207 -0.649 RESID 55 (L): -0.623 -0.062 0.075 0.436 0.515 0.939 RESID 56 (M): 0.726 0.091 -0.069 -0.016 -0.218 -0.083 RESID 57 (R): 0.004 0.164 1.462 -0.353 -0.212 -0.587 RESID 58 (W): 1.949 0.163 -0.278 1.223 -1.067 -0.107 RESID 59 (L): 1.000 0.093 0.785 1.992 -0.243 0.434 RESID 60 (H): -3.003 0.187 0.620 -1.021 -0.380 -1.011 RESID 61 (W): 1.389 -0.109 1.201 1.166 -0.063 0.167 RESID 62 (F): 3.217 0.483 0.517 3.204 0.879 1.391 RESID 63 (R): -0.709 -0.044 1.966 1.357 0.284 -0.036 RESID 64 (K): 4.385 -0.093 0.603 0.824 -0.427 0.710 RESID 65 (N): 0.010 -0.291 -1.426 1.793 0.137 -0.320 RESID 66 (G): -0.884 ----- -0.144 0.316 ----- -0.191 RESID 67 (Y): -0.806 0.345 0.226 0.070 -0.091 -0.116 RESID 68 (R): -0.279 0.016 0.116 -0.597 -0.202 -0.386 RESID 69 (L): -1.407 -0.115 -0.512 -0.520 -2.367 -0.641 RESID 70 (T): -7.425 -0.055 -0.127 -1.707 0.548 -1.314 RESID 71 (L): -1.578 -0.336 0.852 -0.070 -0.078 0.093 RESID 72 (R): -1.127 -0.414 -0.133 0.124 0.575 -0.431 RESID 73 (E): -2.456 -0.212 -0.416 -0.535 1.065 -0.652 RESID 74 (L): -2.148 -0.335 -0.489 0.034 0.087 -0.063 RESID 75 (Y): -6.166 -0.303 -0.426 0.601 1.542 -0.309 RESID 76 (A): -1.987 -0.184 1.103 1.157 -1.038 -0.111 RESID 77 (A): -3.924 ----- -0.997 0.416 -0.174 -1.101 RESID 78 (P): ----- -0.092 ----- -1.045 -1.566 ----- RESID 79 (T): -1.808 -0.498 -1.612 -1.491 -0.474 -0.038 RESID 80 (L): -0.604 -0.352 1.164 1.657 0.401 0.891 RESID 81 (A): -2.568 -0.198 1.720 -0.201 0.201 0.279 RESID 82 (A): 0.570 0.051 2.122 -0.076 0.734 0.675 RESID 83 (W): 3.938 0.274 0.038 0.146 -0.199 1.145 RESID 84 (N): 1.254 0.374 -0.413 0.745 1.490 0.584 RESID 85 (Q): -3.582 -0.025 1.249 -0.308 -0.641 -0.584 RESID 86 (L): 3.253 0.034 1.195 0.900 0.406 -0.045 RESID 87 (M): 2.775 -0.644 -0.304 3.507 1.888 0.712 RESID 88 (L): -5.683 -0.124 0.677 -0.940 0.704 -0.382 RESID 89 (S): 1.170 -0.246 0.206 -0.257 0.791 -0.371 RESID 90 (R): 3.842 0.281 -0.385 -1.071 -1.165 0.163 RESID 91 (S): -0.402 ----- 0.615 0.745 -0.793 -0.020 RESID 92 (P): ----- -0.393 ----- 1.234 -0.568 ----- DATA CS_STAT_INFO N RMS: 2.584 ppm Count: 71 Average Difference: 0.279 +/- 2.587 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 75 Average Difference: 0.044 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.934 ppm Count: 71 Average Difference: -0.219 +/- 0.915 ppm DATA CS_STAT_INFO CA RMS: 1.003 ppm Count: 74 Average Difference: -0.333 +/- 0.952 ppm DATA CS_STAT_INFO CB RMS: 0.915 ppm Count: 72 Average Difference: 0.107 +/- 0.915 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 71 Average Difference: -0.019 +/- 0.546 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.857 119.857 118.752 1.105 RESID 15 (N): HA 4.719 4.719 4.610 0.109 RESID 15 (N): C 175.735 175.735 174.874 0.861 RESID 15 (N): CA 53.556 53.556 53.593 -0.037 RESID 15 (N): CB 38.731 38.731 39.370 -0.639 RESID 15 (N): H 8.425 8.425 8.428 -0.003 RESID 16 (R): N 122.030 122.030 114.102 7.928 RESID 16 (R): HA 4.211 4.211 3.763 0.448 RESID 16 (R): C 176.669 176.669 177.087 -0.418 RESID 16 (R): CA 57.735 57.735 57.245 0.490 RESID 16 (R): CB 30.224 30.224 29.063 1.161 RESID 16 (R): H 8.347 8.347 7.503 0.844 RESID 17 (H): N 118.590 118.590 120.489 -1.899 RESID 17 (H): HA 4.563 4.563 4.357 0.206 RESID 17 (H): C 176.284 176.284 177.696 -1.412 RESID 17 (H): CA 58.394 58.394 59.667 -1.273 RESID 17 (H): CB 30.362 30.362 29.160 1.202 RESID 17 (H): H 8.395 8.395 8.324 0.071 RESID 18 (A): N 122.047 122.047 122.949 -0.902 RESID 18 (A): HA 4.182 4.182 4.330 -0.148 RESID 18 (A): C 180.003 180.003 179.040 0.963 RESID 18 (A): CA 54.294 54.294 54.342 -0.048 RESID 18 (A): CB 18.849 18.849 17.720 1.129 RESID 18 (A): H 8.436 8.436 8.590 -0.154 RESID 19 (A): N 122.607 122.607 120.926 1.681 RESID 19 (A): HA 4.275 4.275 4.185 0.090 RESID 19 (A): C 180.295 180.295 179.333 0.962 RESID 19 (A): CA 55.040 55.040 54.490 0.550 RESID 19 (A): CB 18.267 18.267 18.615 -0.348 RESID 19 (A): H 8.402 8.402 8.352 0.050 RESID 20 (D): N 118.796 118.796 119.104 -0.308 RESID 20 (D): HA 4.837 4.837 4.621 0.216 RESID 20 (D): C 177.313 177.313 177.352 -0.039 RESID 20 (D): CA 56.725 56.725 56.036 0.689 RESID 20 (D): CB 40.189 40.189 40.832 -0.643 RESID 20 (D): H 8.317 8.317 8.288 0.029 RESID 21 (Y): N 120.958 120.958 120.822 0.136 RESID 21 (Y): HA 4.058 4.058 4.213 -0.155 RESID 21 (Y): C 176.282 176.282 177.232 -0.950 RESID 21 (Y): CA 61.892 61.892 61.828 0.064 RESID 21 (Y): CB 38.655 38.655 38.514 0.141 RESID 21 (Y): H 8.679 8.679 7.790 0.889 RESID 22 (Q): N 117.715 117.715 118.098 -0.383 RESID 22 (Q): HA 3.826 3.826 4.005 -0.179 RESID 22 (Q): C 178.197 178.197 178.184 0.013 RESID 22 (Q): CA 59.110 59.110 59.286 -0.176 RESID 22 (Q): CB 27.430 27.430 27.909 -0.478 RESID 22 (Q): H 8.236 8.236 7.900 0.336 RESID 23 (Q): N 118.526 118.526 119.269 -0.743 RESID 23 (Q): HA 4.100 4.100 4.142 -0.042 RESID 23 (Q): C 177.521 177.521 178.393 -0.872 RESID 23 (Q): CA 58.915 58.915 58.412 0.503 RESID 23 (Q): CB 29.032 29.032 28.338 0.694 RESID 23 (Q): H 8.003 8.003 7.934 0.069 RESID 24 (L): N 121.914 121.914 121.355 0.559 RESID 24 (L): HA 3.444 3.444 3.187 0.257 RESID 24 (L): C 176.882 176.882 178.201 -1.319 RESID 24 (L): CA 58.115 58.115 57.652 0.463 RESID 24 (L): CB 41.704 41.704 41.303 0.400 RESID 24 (L): H 8.031 8.031 8.390 -0.359 RESID 25 (R): N 116.645 116.645 118.679 -2.034 RESID 25 (R): HA 3.395 3.395 3.610 -0.215 RESID 25 (R): C 177.469 177.469 178.146 -0.677 RESID 25 (R): CA 60.246 60.246 59.665 0.581 RESID 25 (R): CB 29.925 29.925 29.771 0.154 RESID 25 (R): H 7.981 7.981 8.263 -0.282 RESID 26 (E): N 115.943 115.943 119.512 -3.569 RESID 26 (E): HA 3.832 3.832 3.950 -0.118 RESID 26 (E): C 179.682 179.682 179.036 0.646 RESID 26 (E): CA 59.517 59.517 59.583 -0.066 RESID 26 (E): CB 29.439 29.439 29.415 0.024 RESID 26 (E): H 8.160 8.160 7.782 0.378 RESID 27 (R): N 118.766 118.766 118.588 0.178 RESID 27 (R): HA 4.144 4.144 4.147 -0.003 RESID 27 (R): C 179.241 179.241 179.019 0.222 RESID 27 (R): CA 58.855 58.855 58.071 0.784 RESID 27 (R): CB 29.996 29.996 30.000 -0.004 RESID 27 (R): H 8.283 8.283 7.783 0.500 RESID 28 (L): N 122.077 122.077 120.944 1.133 RESID 28 (L): HA 4.106 4.106 3.979 0.127 RESID 28 (L): C 178.766 178.766 179.002 -0.236 RESID 28 (L): CA 58.558 58.558 57.835 0.723 RESID 28 (L): CB 42.514 42.514 41.360 1.154 RESID 28 (L): H 8.389 8.389 8.124 0.265 RESID 29 (I): N 117.586 117.586 118.962 -1.376 RESID 29 (I): HA 3.339 3.339 3.541 -0.202 RESID 29 (I): C 177.927 177.927 177.897 0.030 RESID 29 (I): CA 66.203 66.203 66.131 0.072 RESID 29 (I): CB 37.823 37.823 37.590 0.233 RESID 29 (I): H 7.914 7.914 8.377 -0.463 RESID 30 (Q): N 116.395 116.395 117.633 -1.238 RESID 30 (Q): HA 4.157 4.157 4.101 0.056 RESID 30 (Q): C 179.400 179.400 178.002 1.398 RESID 30 (Q): CA 58.410 58.410 58.521 -0.111 RESID 30 (Q): CB 28.804 28.804 28.627 0.177 RESID 30 (Q): H 7.287 7.287 7.631 -0.344 RESID 31 (E): N 120.336 120.336 120.369 -0.033 RESID 31 (E): HA 4.023 4.023 4.179 -0.156 RESID 31 (E): C 178.395 178.395 178.538 -0.143 RESID 31 (E): CA 59.377 59.377 58.889 0.488 RESID 31 (E): CB 30.436 30.436 29.852 0.584 RESID 31 (E): H 8.814 8.814 8.260 0.554 RESID 32 (L): N 115.139 115.139 117.125 -1.986 RESID 32 (L): HA 4.377 4.377 4.542 -0.165 RESID 32 (L): C 176.033 176.033 177.158 -1.125 RESID 32 (L): CA 54.101 54.101 54.548 -0.447 RESID 32 (L): CB 41.354 41.354 42.174 -0.820 RESID 32 (L): H 8.109 8.109 8.103 0.006 RESID 33 (N): N 116.751 116.751 116.260 0.491 RESID 33 (N): HA 4.453 4.453 4.382 0.071 RESID 33 (N): C 174.288 174.288 174.288 0.000 RESID 33 (N): CA 54.024 54.024 53.914 0.110 RESID 33 (N): CB 36.929 36.929 37.418 -0.489 RESID 33 (N): H 7.796 7.796 8.213 -0.417 RESID 34 (L): N 117.139 117.139 118.551 -1.412 RESID 34 (L): HA 4.787 4.787 4.636 0.151 RESID 34 (L): C 176.521 176.521 175.831 0.690 RESID 34 (L): CA 53.079 53.079 53.282 -0.203 RESID 34 (L): CB 44.673 44.673 45.972 -1.299 RESID 34 (L): H 7.728 7.728 8.361 -0.633 RESID 35 (T): N 110.751 110.751 111.089 -0.338 RESID 35 (T): HA 4.803 4.803 4.831 -0.028 RESID 35 (T): C 174.438 174.438 173.857 0.581 RESID 35 (T): CA 59.445 59.445 58.732 0.713 RESID 35 (T): CB 68.651 68.651 69.641 -0.990 RESID 35 (T): H 8.001 8.001 8.033 -0.032 RESID 36 (P): HA 4.077 4.077 4.110 -0.033 RESID 36 (P): CA 65.645 65.645 65.640 0.005 RESID 36 (P): CB 31.632 31.632 32.024 -0.392 RESID 37 (Q): N 112.874 112.874 112.246 0.628 RESID 37 (Q): HA 4.105 4.105 4.253 -0.148 RESID 37 (Q): C 176.960 176.960 176.814 0.146 RESID 37 (Q): CA 57.891 57.891 56.488 1.403 RESID 37 (Q): CB 27.902 27.902 28.470 -0.568 RESID 37 (Q): H 8.005 8.005 8.269 -0.264 RESID 38 (Q): N 116.477 116.477 119.334 -2.857 RESID 38 (Q): HA 4.187 4.187 4.240 -0.053 RESID 38 (Q): C 175.508 175.508 176.853 -1.345 RESID 38 (Q): CA 56.398 56.398 57.246 -0.848 RESID 38 (Q): CB 31.126 31.126 29.979 1.147 RESID 38 (Q): H 7.663 7.663 7.654 0.009 RESID 39 (L): N 120.726 120.726 122.352 -1.626 RESID 39 (L): HA 4.371 4.371 4.473 -0.102 RESID 39 (L): C 174.277 174.277 175.018 -0.741 RESID 39 (L): CA 53.959 53.959 53.427 0.532 RESID 39 (L): CB 41.610 41.610 41.337 0.273 RESID 39 (L): H 7.286 7.286 7.807 -0.521 RESID 40 (H): N 124.680 124.680 124.694 -0.014 RESID 40 (H): HA 4.808 4.808 4.559 0.249 RESID 40 (H): C 176.727 176.727 176.281 0.446 RESID 40 (H): CA 54.762 54.762 56.384 -1.622 RESID 40 (H): CB 31.521 31.521 32.664 -1.143 RESID 40 (H): H 8.158 8.158 7.782 0.376 RESID 41 (E): HA 4.029 4.029 3.854 0.175 RESID 42 (E): N 113.813 113.813 117.763 -3.950 RESID 42 (E): HA 4.547 4.547 4.349 0.198 RESID 42 (E): C 176.680 176.680 175.665 1.015 RESID 42 (E): CA 55.313 55.313 54.855 0.458 RESID 42 (E): CB 29.165 29.165 29.430 -0.265 RESID 42 (E): H 8.808 8.808 7.103 1.705 RESID 43 (S): N 118.066 118.066 116.877 1.189 RESID 43 (S): HA 4.088 4.088 4.391 -0.303 RESID 43 (S): C 173.663 173.663 173.573 0.090 RESID 43 (S): CA 60.156 60.156 58.512 1.644 RESID 43 (S): CB 62.827 62.827 63.842 -1.015 RESID 43 (S): H 7.485 7.485 7.625 -0.140 RESID 44 (N): N 123.218 123.218 124.375 -1.157 RESID 44 (N): HA 4.392 4.392 4.726 -0.334 RESID 44 (N): C 176.926 176.926 176.362 0.564 RESID 44 (N): CA 53.987 53.987 53.697 0.290 RESID 44 (N): CB 38.433 38.433 38.493 -0.060 RESID 44 (N): H 8.811 8.811 8.898 -0.087 RESID 45 (L): N 128.735 128.735 125.828 2.907 RESID 45 (L): HA 3.722 3.722 3.996 -0.274 RESID 45 (L): C 178.143 178.143 178.410 -0.267 RESID 45 (L): CA 57.149 57.149 57.517 -0.368 RESID 45 (L): CB 42.250 42.250 41.914 0.336 RESID 45 (L): H 9.385 9.385 8.847 0.538 RESID 46 (I): N 119.379 119.379 118.637 0.742 RESID 46 (I): HA 4.187 4.187 3.981 0.206 RESID 46 (I): C 180.926 180.926 178.944 1.982 RESID 46 (I): CA 63.814 63.814 64.619 -0.805 RESID 46 (I): CB 36.709 36.709 37.868 -1.159 RESID 46 (I): H 7.659 7.659 8.226 -0.567 RESID 47 (Q): N 121.737 121.737 118.248 3.489 RESID 47 (Q): HA 3.989 3.989 4.138 -0.149 RESID 47 (Q): C 177.739 177.739 176.683 1.056 RESID 47 (Q): CA 58.033 58.033 57.751 0.282 RESID 47 (Q): CB 27.985 27.985 28.832 -0.847 RESID 47 (Q): H 8.161 8.161 7.995 0.166 RESID 48 (A): N 117.777 117.777 120.795 -3.018 RESID 48 (A): HA 4.260 4.260 4.526 -0.266 RESID 48 (A): C 176.582 176.582 177.554 -0.972 RESID 48 (A): CA 52.710 52.710 52.353 0.357 RESID 48 (A): CB 18.601 18.601 20.311 -1.710 RESID 48 (A): H 7.448 7.448 7.164 0.284 RESID 49 (G): N 102.932 102.932 106.534 -3.602 RESID 49 (G): C 174.451 174.451 172.220 2.231 RESID 49 (G): CA 44.967 44.967 45.678 -0.711 RESID 49 (G): H 7.445 7.445 8.292 -0.847 RESID 50 (L): N 123.058 123.058 120.798 2.260 RESID 50 (L): HA 4.257 4.257 4.776 -0.519 RESID 50 (L): C 173.460 173.460 174.480 -1.020 RESID 50 (L): CA 55.909 55.909 54.089 1.820 RESID 50 (L): CB 41.454 41.454 46.298 -4.844 RESID 50 (L): H 8.545 8.545 7.279 1.266 RESID 54 (R): N 121.407 121.407 121.320 0.087 RESID 54 (R): HA 4.088 4.088 3.875 0.213 RESID 54 (R): C 179.647 179.647 177.558 2.089 RESID 54 (R): CA 59.615 59.615 58.832 0.783 RESID 54 (R): CB 30.633 30.633 30.704 -0.071 RESID 54 (R): H 8.412 8.412 8.912 -0.500 RESID 55 (L): N 121.118 121.118 120.858 0.260 RESID 55 (L): HA 4.332 4.332 4.402 -0.070 RESID 55 (L): C 178.416 178.416 178.149 0.267 RESID 55 (L): CA 59.035 59.035 58.047 0.988 RESID 55 (L): CB 41.718 41.718 41.255 0.463 RESID 55 (L): H 9.050 9.050 8.041 1.009 RESID 56 (M): N 117.969 117.969 117.882 0.087 RESID 56 (M): HA 4.284 4.284 3.993 0.291 RESID 56 (M): C 178.301 178.301 177.825 0.476 RESID 56 (M): CA 57.927 57.927 58.776 -0.849 RESID 56 (M): CB 31.317 31.317 32.037 -0.720 RESID 56 (M): H 7.875 7.875 8.068 -0.193 RESID 57 (R): N 119.532 119.532 119.570 -0.038 RESID 57 (R): HA 4.096 4.096 2.874 1.222 RESID 57 (R): C 180.458 180.458 177.942 2.516 RESID 57 (R): CA 59.770 59.770 59.345 0.425 RESID 57 (R): CB 29.520 29.520 29.393 0.127 RESID 57 (R): H 7.609 7.609 7.738 -0.129 RESID 58 (W): N 121.820 121.820 118.848 2.972 RESID 58 (W): HA 4.465 4.465 4.210 0.255 RESID 58 (W): C 177.973 177.973 178.657 -0.684 RESID 58 (W): CA 61.063 61.063 58.840 2.223 RESID 58 (W): CB 28.348 28.348 29.355 -1.007 RESID 58 (W): H 8.207 8.207 7.473 0.734 RESID 59 (L): N 121.654 121.654 121.179 0.475 RESID 59 (L): HA 4.274 4.274 4.143 0.131 RESID 59 (L): C 178.823 178.823 178.740 0.083 RESID 59 (L): CA 59.044 59.044 58.148 0.896 RESID 59 (L): CB 40.851 40.851 41.359 -0.508 RESID 59 (L): H 8.599 8.599 8.018 0.581 RESID 60 (H): N 116.952 116.952 114.703 2.249 RESID 60 (H): HA 4.389 4.389 4.457 -0.068 RESID 60 (H): C 177.635 177.635 177.412 0.223 RESID 60 (H): CA 59.755 59.755 57.670 2.085 RESID 60 (H): CB 30.083 30.083 29.812 0.271 RESID 60 (H): H 7.909 7.909 8.389 -0.480 RESID 61 (W): N 123.194 123.194 122.282 0.912 RESID 61 (W): HA 4.032 4.032 4.501 -0.469 RESID 61 (W): C 179.298 179.298 176.442 2.856 RESID 61 (W): CA 62.541 62.541 60.395 2.146 RESID 61 (W): CB 28.839 28.839 29.426 -0.587 RESID 61 (W): H 8.142 8.142 8.036 0.106 RESID 62 (F): N 120.038 120.038 115.399 4.639 RESID 62 (F): HA 4.205 4.205 4.406 -0.201 RESID 62 (F): C 179.080 179.080 178.051 1.029 RESID 62 (F): CA 63.629 63.629 60.941 2.688 RESID 62 (F): CB 38.664 38.664 38.542 0.122 RESID 62 (F): H 9.447 9.447 7.851 1.596 RESID 63 (R): N 118.560 118.560 120.190 -1.630 RESID 63 (R): HA 4.258 4.258 4.149 0.109 RESID 63 (R): C 181.328 181.328 178.784 2.544 RESID 63 (R): CA 59.257 59.257 58.154 1.103 RESID 63 (R): CB 29.697 29.697 29.420 0.277 RESID 63 (R): H 8.665 8.665 7.836 0.829 RESID 64 (K): N 122.759 122.759 120.011 2.748 RESID 64 (K): HA 4.019 4.019 4.036 -0.017 RESID 64 (K): C 177.595 177.595 176.943 0.652 RESID 64 (K): CA 58.651 58.651 58.626 0.025 RESID 64 (K): CB 31.510 31.510 32.120 -0.610 RESID 64 (K): H 8.690 8.690 7.641 1.048 RESID 65 (N): N 115.681 115.681 114.082 1.599 RESID 65 (N): HA 4.532 4.532 4.631 -0.099 RESID 65 (N): C 173.405 173.405 174.330 -0.925 RESID 65 (N): CA 53.685 53.685 52.181 1.504 RESID 65 (N): CB 39.038 39.038 38.968 0.070 RESID 65 (N): H 7.246 7.246 7.558 -0.312 RESID 66 (G): N 105.186 105.186 107.692 -2.506 RESID 66 (G): C 173.869 173.869 173.941 -0.072 RESID 66 (G): CA 45.539 45.539 45.859 -0.320 RESID 66 (G): H 7.603 7.603 7.885 -0.282 RESID 67 (Y): N 119.699 119.699 120.367 -0.668 RESID 67 (Y): HA 4.542 4.542 4.283 0.259 RESID 67 (Y): C 175.838 175.838 175.898 -0.060 RESID 67 (Y): CA 57.858 57.858 58.830 -0.972 RESID 67 (Y): CB 38.564 38.564 38.069 0.495 RESID 67 (Y): H 8.248 8.248 7.942 0.306 RESID 68 (R): N 125.588 125.588 126.777 -1.189 RESID 68 (R): HA 4.389 4.389 4.564 -0.175 RESID 68 (R): C 174.479 174.479 174.962 -0.483 RESID 68 (R): CA 55.649 55.649 55.466 0.183 RESID 68 (R): CB 28.357 28.357 29.009 -0.652 RESID 68 (R): H 8.550 8.550 8.984 -0.434 RESID 69 (L): N 122.034 122.034 124.040 -2.006 RESID 69 (L): HA 4.711 4.711 5.033 -0.322 RESID 69 (L): C 175.630 175.630 177.006 -1.376 RESID 69 (L): CA 53.367 53.367 53.084 0.283 RESID 69 (L): CB 44.286 44.286 44.910 -0.624 RESID 69 (L): H 7.421 7.421 7.811 -0.390 RESID 70 (T): N 109.789 109.789 118.969 -9.180 RESID 70 (T): HA 4.721 4.721 4.522 0.199 RESID 70 (T): C 174.636 174.636 174.730 -0.094 RESID 70 (T): CA 59.377 59.377 62.005 -2.628 RESID 70 (T): CB 72.180 72.180 69.712 2.468 RESID 70 (T): H 8.163 8.163 9.551 -1.388 RESID 71 (L): N 122.563 122.563 126.305 -3.742 RESID 71 (L): HA 3.885 3.885 4.072 -0.187 RESID 71 (L): C 178.632 178.632 178.037 0.595 RESID 71 (L): CA 58.196 58.196 58.115 0.081 RESID 71 (L): CB 41.940 41.940 42.289 -0.349 RESID 71 (L): H 8.825 8.825 8.824 0.001 RESID 72 (R): N 115.949 115.949 118.022 -2.073 RESID 72 (R): HA 3.876 3.876 4.310 -0.434 RESID 72 (R): C 178.893 178.893 177.679 1.214 RESID 72 (R): CA 59.147 59.147 58.570 0.577 RESID 72 (R): CB 29.631 29.631 29.632 -0.001 RESID 72 (R): H 8.244 8.244 8.630 -0.386 RESID 73 (E): N 117.665 117.665 118.619 -0.954 RESID 73 (E): HA 3.951 3.951 4.121 -0.170 RESID 73 (E): C 178.762 178.762 178.669 0.093 RESID 73 (E): CA 59.092 59.092 59.095 -0.003 RESID 73 (E): CB 29.739 29.739 29.680 0.059 RESID 73 (E): H 7.461 7.461 7.593 -0.132 RESID 74 (L): N 117.724 117.724 119.261 -1.537 RESID 74 (L): HA 3.898 3.898 4.281 -0.383 RESID 74 (L): C 179.355 179.355 179.727 -0.372 RESID 74 (L): CA 57.469 57.469 57.730 -0.261 RESID 74 (L): CB 41.619 41.619 41.642 -0.023 RESID 74 (L): H 7.413 7.413 7.417 -0.004 RESID 75 (Y): N 114.976 114.976 115.962 -0.986 RESID 75 (Y): HA 4.054 4.054 4.476 -0.422 RESID 75 (Y): C 176.656 176.656 177.019 -0.363 RESID 75 (Y): CA 60.638 60.638 59.304 1.334 RESID 75 (Y): CB 39.688 39.688 37.198 2.490 RESID 75 (Y): H 8.086 8.086 7.790 0.296 RESID 76 (A): N 119.116 119.116 122.524 -3.408 RESID 76 (A): HA 4.052 4.052 4.566 -0.514 RESID 76 (A): C 178.156 178.156 177.015 1.141 RESID 76 (A): CA 54.468 54.468 52.993 1.474 RESID 76 (A): CB 18.535 18.535 20.061 -1.526 RESID 76 (A): H 7.776 7.776 7.750 0.026 RESID 77 (A): N 116.862 116.862 121.785 -4.923 RESID 77 (A): C 173.737 173.737 174.489 -0.752 RESID 77 (A): CA 49.713 49.713 49.529 0.184 RESID 77 (A): CB 19.226 19.226 19.669 -0.443 RESID 77 (A): H 6.706 6.706 8.014 -1.308 RESID 78 (P): HA 5.018 5.018 4.792 0.226 RESID 78 (P): CA 61.523 61.523 62.549 -1.026 RESID 78 (P): CB 28.845 28.845 30.222 -1.377 RESID 79 (T): N 111.947 111.947 111.777 0.170 RESID 79 (T): HA 4.396 4.396 4.814 -0.418 RESID 79 (T): C 173.000 173.000 174.696 -1.696 RESID 79 (T): CA 58.059 58.059 59.178 -1.119 RESID 79 (T): CB 72.247 72.247 72.658 -0.411 RESID 79 (T): H 7.664 7.664 7.077 0.587 RESID 80 (L): N 123.227 123.227 122.312 0.915 RESID 80 (L): HA 3.747 3.747 3.932 -0.185 RESID 80 (L): C 179.028 179.028 178.299 0.729 RESID 80 (L): CA 58.209 58.209 57.696 0.513 RESID 80 (L): CB 41.579 41.579 41.512 0.067 RESID 80 (L): H 9.609 9.609 8.564 1.045 RESID 81 (A): N 119.663 119.663 122.251 -2.588 RESID 81 (A): HA 4.141 4.141 3.998 0.142 RESID 81 (A): C 181.038 181.038 179.296 1.742 RESID 81 (A): CA 54.876 54.876 55.319 -0.443 RESID 81 (A): CB 18.428 18.428 17.825 0.603 RESID 81 (A): H 8.831 8.831 8.270 0.561 RESID 82 (A): N 122.181 122.181 121.463 0.718 RESID 82 (A): HA 4.225 4.225 4.081 0.144 RESID 82 (A): C 181.868 181.868 179.625 2.243 RESID 82 (A): CA 54.808 54.808 55.183 -0.375 RESID 82 (A): CB 19.088 19.088 18.458 0.630 RESID 82 (A): H 8.272 8.272 7.840 0.432 RESID 83 (W): N 123.399 123.399 118.456 4.943 RESID 83 (W): HA 4.543 4.543 4.279 0.264 RESID 83 (W): C 178.633 178.633 179.033 -0.400 RESID 83 (W): CA 59.562 59.562 59.339 0.223 RESID 83 (W): CB 28.301 28.301 28.441 -0.140 RESID 83 (W): H 9.378 9.378 8.206 1.172 RESID 84 (N): N 118.250 118.250 117.961 0.289 RESID 84 (N): HA 4.616 4.616 4.505 0.111 RESID 84 (N): C 177.231 177.231 177.868 -0.637 RESID 84 (N): CA 57.096 57.096 56.198 0.898 RESID 84 (N): CB 39.229 39.229 38.162 1.067 RESID 84 (N): H 9.136 9.136 8.446 0.690 RESID 85 (Q): N 116.261 116.261 120.201 -3.940 RESID 85 (Q): HA 4.011 4.011 4.067 -0.056 RESID 85 (Q): C 179.455 179.455 178.415 1.040 RESID 85 (Q): CA 58.748 58.748 58.889 -0.141 RESID 85 (Q): CB 27.840 27.840 28.431 -0.591 RESID 85 (Q): H 7.511 7.511 8.093 -0.582 RESID 86 (L): N 121.554 121.554 116.828 4.726 RESID 86 (L): HA 4.041 4.041 4.006 0.035 RESID 86 (L): C 179.171 179.171 177.944 1.227 RESID 86 (L): CA 57.804 57.804 56.916 0.888 RESID 86 (L): CB 41.915 41.915 41.488 0.427 RESID 86 (L): H 8.172 8.172 8.358 -0.186 RESID 87 (M): N 117.874 117.874 116.031 1.843 RESID 87 (M): HA 3.752 3.752 3.750 0.002 RESID 87 (M): C 178.221 178.221 178.965 -0.744 RESID 87 (M): CA 59.481 59.481 58.203 1.278 RESID 87 (M): CB 34.875 34.875 33.156 1.719 RESID 87 (M): H 8.197 8.197 7.238 0.959 RESID 88 (L): N 117.598 117.598 122.053 -4.455 RESID 88 (L): HA 4.054 4.054 4.205 -0.151 RESID 88 (L): C 179.237 179.237 178.875 0.362 RESID 88 (L): CA 57.076 57.076 58.177 -1.101 RESID 88 (L): CB 42.395 42.395 41.957 0.438 RESID 88 (L): H 7.902 7.902 8.765 -0.863 RESID 89 (S): N 113.195 113.195 112.189 1.006 RESID 89 (S): HA 4.038 4.038 4.450 -0.412 RESID 89 (S): C 175.090 175.090 174.756 0.334 RESID 89 (S): CA 59.901 59.901 59.998 -0.097 RESID 89 (S): CB 63.834 63.834 63.075 0.759 RESID 89 (S): H 7.958 7.958 8.087 -0.129 RESID 90 (R): N 122.031 122.031 119.346 2.685 RESID 90 (R): HA 4.701 4.701 4.550 0.151 RESID 90 (R): C 175.695 175.695 174.826 0.869 RESID 90 (R): CA 53.905 53.905 55.744 -1.839 RESID 90 (R): CB 29.631 29.631 32.349 -2.718 RESID 90 (R): H 7.923 7.923 7.771 0.152 RESID 91 (S): N 117.191 117.191 116.662 0.529 RESID 91 (S): C 172.914 172.914 172.819 0.095 RESID 91 (S): CA 57.104 57.104 54.895 2.209 RESID 91 (S): CB 63.437 63.437 64.774 -1.337 RESID 91 (S): H 7.752 7.752 7.581 0.171 RESID 92 (P): HA 4.420 4.420 4.489 -0.069 RESID 92 (P): CA 63.414 63.414 62.771 0.643 RESID 92 (P): CB 31.895 31.895 31.895 -0.000 N HA C CA CB H RESID 16 (R): 7.928 0.448 -0.418 0.490 1.161 0.844 RESID 17 (H): -1.899 0.206 -1.412 -1.273 1.202 0.071 RESID 18 (A): -0.902 -0.148 0.963 -0.048 1.129 -0.154 RESID 19 (A): 1.681 0.090 0.962 0.550 -0.348 0.050 RESID 20 (D): -0.308 0.216 -0.039 0.689 -0.643 0.029 RESID 21 (Y): 0.136 -0.155 -0.950 0.064 0.141 0.889 RESID 22 (Q): -0.383 -0.179 0.013 -0.176 -0.478 0.336 RESID 23 (Q): -0.743 -0.042 -0.872 0.503 0.694 0.069 RESID 24 (L): 0.559 0.257 -1.319 0.463 0.400 -0.359 RESID 25 (R): -2.034 -0.215 -0.677 0.581 0.154 -0.282 RESID 26 (E): -3.569 -0.118 0.646 -0.066 0.024 0.378 RESID 27 (R): 0.178 -0.003 0.222 0.784 -0.004 0.500 RESID 28 (L): 1.133 0.127 -0.236 0.723 1.154 0.265 RESID 29 (I): -1.376 -0.202 0.030 0.072 0.233 -0.463 RESID 30 (Q): -1.238 0.056 1.398 -0.111 0.177 -0.344 RESID 31 (E): -0.033 -0.156 -0.143 0.488 0.584 0.554 RESID 32 (L): -1.986 -0.165 -1.125 -0.447 -0.820 0.006 RESID 33 (N): 0.491 0.071 0.000 0.110 -0.489 -0.417 RESID 34 (L): -1.412 0.151 0.690 -0.203 -1.299 -0.633 RESID 35 (T): -0.338 -0.028 0.581 0.713 -0.990 -0.032 RESID 36 (P): ----- -0.033 ----- 0.005 -0.392 ----- RESID 37 (Q): 0.628 -0.148 0.146 1.403 -0.568 -0.264 RESID 38 (Q): -2.857 -0.053 -1.345 -0.848 1.147 0.009 RESID 39 (L): -1.626 -0.102 -0.741 0.532 0.273 -0.521 RESID 40 (H): -0.014 0.249 0.446 -1.622 -1.143 0.376 RESID 41 (E): ----- 0.175 ----- ----- ----- ----- RESID 42 (E): -3.950 0.198 1.015 0.458 -0.265 1.705 RESID 43 (S): 1.189 -0.303 0.090 1.644 -1.015 -0.140 RESID 44 (N): -1.157 -0.334 0.564 0.290 -0.060 -0.087 RESID 45 (L): 2.907 -0.274 -0.267 -0.368 0.336 0.538 RESID 46 (I): 0.742 0.206 1.982 -0.805 -1.159 -0.567 RESID 47 (Q): 3.489 -0.149 1.056 0.282 -0.847 0.166 RESID 48 (A): -3.018 -0.266 -0.972 0.357 -1.710 0.284 RESID 49 (G): -3.602 ----- 2.231 -0.711 ----- -0.847 RESID 50 (L): 2.260 -0.519 -1.020 1.820 -4.844 1.266 RESID 54 (R): 0.087 0.213 2.089 0.783 -0.071 -0.500 RESID 55 (L): 0.260 -0.070 0.267 0.988 0.463 1.009 RESID 56 (M): 0.087 0.291 0.476 -0.849 -0.720 -0.193 RESID 57 (R): -0.038 1.222 2.516 0.425 0.127 -0.129 RESID 58 (W): 2.972 0.255 -0.684 2.223 -1.007 0.734 RESID 59 (L): 0.475 0.131 0.083 0.896 -0.508 0.581 RESID 60 (H): 2.249 -0.068 0.223 2.085 0.271 -0.480 RESID 61 (W): 0.912 -0.469 2.856 2.146 -0.587 0.106 RESID 62 (F): 4.639 -0.201 1.029 2.688 0.122 1.596 RESID 63 (R): -1.630 0.109 2.544 1.103 0.277 0.829 RESID 64 (K): 2.748 -0.017 0.652 0.025 -0.610 1.048 RESID 65 (N): 1.599 -0.099 -0.925 1.504 0.070 -0.312 RESID 66 (G): -2.506 ----- -0.072 -0.320 ----- -0.282 RESID 67 (Y): -0.668 0.259 -0.060 -0.972 0.495 0.306 RESID 68 (R): -1.189 -0.175 -0.483 0.183 -0.652 -0.434 RESID 69 (L): -2.006 -0.322 -1.376 0.283 -0.624 -0.390 RESID 70 (T): -9.180 0.199 -0.094 -2.628 2.468 -1.388 RESID 71 (L): -3.742 -0.187 0.595 0.081 -0.349 0.001 RESID 72 (R): -2.073 -0.434 1.214 0.577 -0.001 -0.386 RESID 73 (E): -0.954 -0.170 0.093 -0.003 0.059 -0.132 RESID 74 (L): -1.537 -0.383 -0.372 -0.261 -0.023 -0.004 RESID 75 (Y): -0.986 -0.422 -0.363 1.334 2.490 0.296 RESID 76 (A): -3.408 -0.514 1.141 1.474 -1.526 0.026 RESID 77 (A): -4.923 ----- -0.752 0.184 -0.443 -1.308 RESID 78 (P): ----- 0.226 ----- -1.026 -1.377 ----- RESID 79 (T): 0.170 -0.418 -1.696 -1.119 -0.411 0.587 RESID 80 (L): 0.915 -0.185 0.729 0.513 0.067 1.045 RESID 81 (A): -2.588 0.142 1.742 -0.443 0.603 0.561 RESID 82 (A): 0.718 0.144 2.243 -0.375 0.630 0.432 RESID 83 (W): 4.943 0.264 -0.400 0.223 -0.140 1.172 RESID 84 (N): 0.289 0.111 -0.637 0.898 1.067 0.690 RESID 85 (Q): -3.940 -0.056 1.040 -0.141 -0.591 -0.582 RESID 86 (L): 4.726 0.035 1.227 0.888 0.427 -0.186 RESID 87 (M): 1.843 0.002 -0.744 1.278 1.719 0.959 RESID 88 (L): -4.455 -0.151 0.362 -1.101 0.438 -0.863 RESID 89 (S): 1.006 -0.412 0.334 -0.097 0.759 -0.129 RESID 90 (R): 2.685 0.151 0.869 -1.839 -2.718 0.152 RESID 91 (S): 0.529 ----- 0.095 2.209 -1.337 0.171 RESID 92 (P): ----- -0.069 ----- 0.643 -0.000 ----- DATA CS_STAT_INFO N RMS: 2.613 ppm Count: 71 Average Difference: 0.282 +/- 2.616 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 75 Average Difference: 0.013 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 71 Average Difference: -0.255 +/- 1.038 ppm DATA CS_STAT_INFO CA RMS: 1.010 ppm Count: 74 Average Difference: -0.281 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 1.057 ppm Count: 72 Average Difference: 0.140 +/- 1.055 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 71 Average Difference: -0.110 +/- 0.613 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.857 119.857 115.618 4.239 RESID 15 (N): HA 4.719 4.719 4.763 -0.044 RESID 15 (N): C 175.735 175.735 174.917 0.818 RESID 15 (N): CA 53.556 53.556 53.429 0.127 RESID 15 (N): CB 38.731 38.731 39.188 -0.457 RESID 15 (N): H 8.425 8.425 8.197 0.228 RESID 16 (R): N 122.030 122.030 121.886 0.144 RESID 16 (R): HA 4.211 4.211 4.281 -0.070 RESID 16 (R): C 176.669 176.669 178.687 -2.018 RESID 16 (R): CA 57.735 57.735 58.045 -0.311 RESID 16 (R): CB 30.224 30.224 29.918 0.306 RESID 16 (R): H 8.347 8.347 8.544 -0.197 RESID 17 (H): N 118.590 118.590 118.894 -0.304 RESID 17 (H): HA 4.563 4.563 4.653 -0.090 RESID 17 (H): C 176.284 176.284 176.881 -0.597 RESID 17 (H): CA 58.394 58.394 58.575 -0.181 RESID 17 (H): CB 30.362 30.362 29.625 0.737 RESID 17 (H): H 8.395 8.395 8.634 -0.239 RESID 18 (A): N 122.047 122.047 121.946 0.101 RESID 18 (A): HA 4.182 4.182 4.350 -0.168 RESID 18 (A): C 180.003 180.003 178.144 1.859 RESID 18 (A): CA 54.294 54.294 53.865 0.428 RESID 18 (A): CB 18.849 18.849 18.020 0.829 RESID 18 (A): H 8.436 8.436 8.703 -0.267 RESID 19 (A): N 122.607 122.607 120.954 1.653 RESID 19 (A): HA 4.275 4.275 4.126 0.149 RESID 19 (A): C 180.295 180.295 179.063 1.232 RESID 19 (A): CA 55.040 55.040 54.209 0.831 RESID 19 (A): CB 18.267 18.267 18.694 -0.427 RESID 19 (A): H 8.402 8.402 7.549 0.853 RESID 20 (D): N 118.796 118.796 119.429 -0.633 RESID 20 (D): HA 4.837 4.837 4.606 0.231 RESID 20 (D): C 177.313 177.313 177.298 0.015 RESID 20 (D): CA 56.725 56.725 56.266 0.459 RESID 20 (D): CB 40.189 40.189 40.844 -0.655 RESID 20 (D): H 8.317 8.317 8.146 0.171 RESID 21 (Y): N 120.958 120.958 120.431 0.527 RESID 21 (Y): HA 4.058 4.058 4.231 -0.173 RESID 21 (Y): C 176.282 176.282 177.379 -1.097 RESID 21 (Y): CA 61.892 61.892 61.426 0.466 RESID 21 (Y): CB 38.655 38.655 38.524 0.131 RESID 21 (Y): H 8.679 8.679 7.539 1.140 RESID 22 (Q): N 117.715 117.715 118.127 -0.412 RESID 22 (Q): HA 3.826 3.826 4.021 -0.195 RESID 22 (Q): C 178.197 178.197 178.236 -0.039 RESID 22 (Q): CA 59.110 59.110 59.224 -0.114 RESID 22 (Q): CB 27.430 27.430 28.054 -0.624 RESID 22 (Q): H 8.236 8.236 7.897 0.339 RESID 23 (Q): N 118.526 118.526 119.141 -0.615 RESID 23 (Q): HA 4.100 4.100 4.028 0.072 RESID 23 (Q): C 177.521 177.521 178.665 -1.144 RESID 23 (Q): CA 58.915 58.915 58.876 0.039 RESID 23 (Q): CB 29.032 29.032 28.294 0.738 RESID 23 (Q): H 8.003 8.003 8.004 -0.001 RESID 24 (L): N 121.914 121.914 120.844 1.070 RESID 24 (L): HA 3.444 3.444 3.021 0.423 RESID 24 (L): C 176.882 176.882 178.037 -1.155 RESID 24 (L): CA 58.115 58.115 57.842 0.273 RESID 24 (L): CB 41.704 41.704 41.453 0.251 RESID 24 (L): H 8.031 8.031 8.090 -0.059 RESID 25 (R): N 116.645 116.645 118.331 -1.686 RESID 25 (R): HA 3.395 3.395 3.652 -0.257 RESID 25 (R): C 177.469 177.469 178.255 -0.786 RESID 25 (R): CA 60.246 60.246 59.311 0.935 RESID 25 (R): CB 29.925 29.925 29.769 0.156 RESID 25 (R): H 7.981 7.981 7.865 0.116 RESID 26 (E): N 115.943 115.943 120.094 -4.151 RESID 26 (E): HA 3.832 3.832 3.940 -0.108 RESID 26 (E): C 179.682 179.682 178.821 0.861 RESID 26 (E): CA 59.517 59.517 59.648 -0.131 RESID 26 (E): CB 29.439 29.439 29.388 0.051 RESID 26 (E): H 8.160 8.160 8.343 -0.183 RESID 27 (R): N 118.766 118.766 119.316 -0.550 RESID 27 (R): HA 4.144 4.144 4.138 0.006 RESID 27 (R): C 179.241 179.241 178.950 0.291 RESID 27 (R): CA 58.855 58.855 58.375 0.480 RESID 27 (R): CB 29.996 29.996 30.003 -0.007 RESID 27 (R): H 8.283 8.283 7.643 0.640 RESID 28 (L): N 122.077 122.077 120.039 2.038 RESID 28 (L): HA 4.106 4.106 4.056 0.050 RESID 28 (L): C 178.766 178.766 179.065 -0.299 RESID 28 (L): CA 58.558 58.558 57.948 0.610 RESID 28 (L): CB 42.514 42.514 41.524 0.990 RESID 28 (L): H 8.389 8.389 7.732 0.657 RESID 29 (I): N 117.586 117.586 119.741 -2.155 RESID 29 (I): HA 3.339 3.339 3.478 -0.139 RESID 29 (I): C 177.927 177.927 178.016 -0.089 RESID 29 (I): CA 66.203 66.203 65.942 0.261 RESID 29 (I): CB 37.823 37.823 37.532 0.291 RESID 29 (I): H 7.914 7.914 8.253 -0.339 RESID 30 (Q): N 116.395 116.395 118.072 -1.677 RESID 30 (Q): HA 4.157 4.157 3.969 0.188 RESID 30 (Q): C 179.400 179.400 179.057 0.343 RESID 30 (Q): CA 58.410 58.410 59.087 -0.677 RESID 30 (Q): CB 28.804 28.804 28.615 0.189 RESID 30 (Q): H 7.287 7.287 7.812 -0.525 RESID 31 (E): N 120.336 120.336 120.500 -0.164 RESID 31 (E): HA 4.023 4.023 4.185 -0.162 RESID 31 (E): C 178.395 178.395 178.958 -0.563 RESID 31 (E): CA 59.377 59.377 58.748 0.629 RESID 31 (E): CB 30.436 30.436 29.889 0.548 RESID 31 (E): H 8.814 8.814 8.270 0.544 RESID 32 (L): N 115.139 115.139 117.564 -2.425 RESID 32 (L): HA 4.377 4.377 4.523 -0.146 RESID 32 (L): C 176.033 176.033 176.606 -0.573 RESID 32 (L): CA 54.101 54.101 54.136 -0.035 RESID 32 (L): CB 41.354 41.354 42.167 -0.813 RESID 32 (L): H 8.109 8.109 8.204 -0.095 RESID 33 (N): N 116.751 116.751 115.940 0.811 RESID 33 (N): HA 4.453 4.453 4.393 0.060 RESID 33 (N): C 174.288 174.288 174.320 -0.032 RESID 33 (N): CA 54.024 54.024 53.923 0.101 RESID 33 (N): CB 36.929 36.929 37.325 -0.396 RESID 33 (N): H 7.796 7.796 7.711 0.085 RESID 34 (L): N 117.139 117.139 119.088 -1.949 RESID 34 (L): HA 4.787 4.787 4.684 0.103 RESID 34 (L): C 176.521 176.521 175.309 1.212 RESID 34 (L): CA 53.079 53.079 52.408 0.671 RESID 34 (L): CB 44.673 44.673 45.413 -0.740 RESID 34 (L): H 7.728 7.728 8.125 -0.397 RESID 35 (T): N 110.751 110.751 109.809 0.942 RESID 35 (T): HA 4.803 4.803 4.781 0.022 RESID 35 (T): C 174.438 174.438 173.754 0.684 RESID 35 (T): CA 59.445 59.445 57.999 1.446 RESID 35 (T): CB 68.651 68.651 69.917 -1.266 RESID 35 (T): H 8.001 8.001 7.888 0.113 RESID 36 (P): HA 4.077 4.077 4.106 -0.029 RESID 36 (P): CA 65.645 65.645 65.754 -0.110 RESID 36 (P): CB 31.632 31.632 31.820 -0.188 RESID 37 (Q): N 112.874 112.874 111.703 1.171 RESID 37 (Q): HA 4.105 4.105 4.273 -0.168 RESID 37 (Q): C 176.960 176.960 176.911 0.049 RESID 37 (Q): CA 57.891 57.891 56.187 1.704 RESID 37 (Q): CB 27.902 27.902 27.781 0.121 RESID 37 (Q): H 8.005 8.005 8.388 -0.383 RESID 38 (Q): N 116.477 116.477 118.919 -2.442 RESID 38 (Q): HA 4.187 4.187 4.296 -0.109 RESID 38 (Q): C 175.508 175.508 176.832 -1.324 RESID 38 (Q): CA 56.398 56.398 56.252 0.146 RESID 38 (Q): CB 31.126 31.126 29.761 1.365 RESID 38 (Q): H 7.663 7.663 7.650 0.013 RESID 39 (L): N 120.726 120.726 122.678 -1.952 RESID 39 (L): HA 4.371 4.371 4.473 -0.102 RESID 39 (L): C 174.277 174.277 174.845 -0.568 RESID 39 (L): CA 53.959 53.959 53.588 0.371 RESID 39 (L): CB 41.610 41.610 41.700 -0.090 RESID 39 (L): H 7.286 7.286 7.807 -0.521 RESID 40 (H): N 124.680 124.680 125.808 -1.128 RESID 40 (H): HA 4.808 4.808 4.501 0.307 RESID 40 (H): C 176.727 176.727 176.313 0.414 RESID 40 (H): CA 54.762 54.762 56.730 -1.968 RESID 40 (H): CB 31.521 31.521 32.677 -1.156 RESID 40 (H): H 8.158 8.158 8.138 0.020 RESID 41 (E): HA 4.029 4.029 3.766 0.263 RESID 42 (E): N 113.813 113.813 116.947 -3.134 RESID 42 (E): HA 4.547 4.547 4.260 0.287 RESID 42 (E): C 176.680 176.680 175.609 1.071 RESID 42 (E): CA 55.313 55.313 55.086 0.227 RESID 42 (E): CB 29.165 29.165 27.792 1.373 RESID 42 (E): H 8.808 8.808 8.018 0.790 RESID 43 (S): N 118.066 118.066 117.574 0.492 RESID 43 (S): HA 4.088 4.088 4.334 -0.246 RESID 43 (S): C 173.663 173.663 173.811 -0.148 RESID 43 (S): CA 60.156 60.156 58.980 1.176 RESID 43 (S): CB 62.827 62.827 63.652 -0.825 RESID 43 (S): H 7.485 7.485 7.686 -0.201 RESID 44 (N): N 123.218 123.218 124.129 -0.911 RESID 44 (N): HA 4.392 4.392 4.799 -0.407 RESID 44 (N): C 176.926 176.926 176.322 0.604 RESID 44 (N): CA 53.987 53.987 53.455 0.532 RESID 44 (N): CB 38.433 38.433 38.643 -0.210 RESID 44 (N): H 8.811 8.811 8.849 -0.038 RESID 45 (L): N 128.735 128.735 125.836 2.899 RESID 45 (L): HA 3.722 3.722 4.007 -0.285 RESID 45 (L): C 178.143 178.143 178.422 -0.279 RESID 45 (L): CA 57.149 57.149 57.511 -0.362 RESID 45 (L): CB 42.250 42.250 41.949 0.301 RESID 45 (L): H 9.385 9.385 8.608 0.777 RESID 46 (I): N 119.379 119.379 118.696 0.683 RESID 46 (I): HA 4.187 4.187 4.272 -0.085 RESID 46 (I): C 180.926 180.926 178.958 1.968 RESID 46 (I): CA 63.814 63.814 64.370 -0.555 RESID 46 (I): CB 36.709 36.709 37.957 -1.248 RESID 46 (I): H 7.659 7.659 8.174 -0.515 RESID 47 (Q): N 121.737 121.737 118.323 3.414 RESID 47 (Q): HA 3.989 3.989 4.199 -0.210 RESID 47 (Q): C 177.739 177.739 176.432 1.307 RESID 47 (Q): CA 58.033 58.033 57.610 0.423 RESID 47 (Q): CB 27.985 27.985 28.844 -0.859 RESID 47 (Q): H 8.161 8.161 8.019 0.142 RESID 48 (A): N 117.777 117.777 121.299 -3.522 RESID 48 (A): HA 4.260 4.260 4.495 -0.235 RESID 48 (A): C 176.582 176.582 177.769 -1.187 RESID 48 (A): CA 52.710 52.710 52.596 0.114 RESID 48 (A): CB 18.601 18.601 20.239 -1.638 RESID 48 (A): H 7.448 7.448 7.204 0.244 RESID 49 (G): N 102.932 102.932 105.448 -2.516 RESID 49 (G): C 174.451 174.451 172.225 2.226 RESID 49 (G): CA 44.967 44.967 45.563 -0.596 RESID 49 (G): H 7.445 7.445 8.288 -0.843 RESID 50 (L): N 123.058 123.058 121.998 1.060 RESID 50 (L): HA 4.257 4.257 4.929 -0.672 RESID 50 (L): C 173.460 173.460 174.718 -1.258 RESID 50 (L): CA 55.909 55.909 53.711 2.198 RESID 50 (L): CB 41.454 41.454 45.514 -4.060 RESID 50 (L): H 8.545 8.545 7.512 1.033 RESID 54 (R): N 121.407 121.407 121.837 -0.430 RESID 54 (R): HA 4.088 4.088 3.899 0.189 RESID 54 (R): C 179.647 179.647 177.771 1.876 RESID 54 (R): CA 59.615 59.615 58.958 0.657 RESID 54 (R): CB 30.633 30.633 30.775 -0.142 RESID 54 (R): H 8.412 8.412 8.979 -0.567 RESID 55 (L): N 121.118 121.118 121.095 0.023 RESID 55 (L): HA 4.332 4.332 4.340 -0.008 RESID 55 (L): C 178.416 178.416 178.255 0.161 RESID 55 (L): CA 59.035 59.035 58.528 0.507 RESID 55 (L): CB 41.718 41.718 41.365 0.353 RESID 55 (L): H 9.050 9.050 8.136 0.914 RESID 56 (M): N 117.969 117.969 114.807 3.162 RESID 56 (M): HA 4.284 4.284 3.983 0.301 RESID 56 (M): C 178.301 178.301 178.012 0.289 RESID 56 (M): CA 57.927 57.927 58.543 -0.616 RESID 56 (M): CB 31.317 31.317 31.563 -0.246 RESID 56 (M): H 7.875 7.875 7.785 0.090 RESID 57 (R): N 119.532 119.532 121.045 -1.513 RESID 57 (R): HA 4.096 4.096 4.093 0.003 RESID 57 (R): C 180.458 180.458 178.364 2.094 RESID 57 (R): CA 59.770 59.770 59.452 0.319 RESID 57 (R): CB 29.520 29.520 30.061 -0.541 RESID 57 (R): H 7.609 7.609 7.928 -0.319 RESID 58 (W): N 121.820 121.820 119.633 2.187 RESID 58 (W): HA 4.465 4.465 4.373 0.092 RESID 58 (W): C 177.973 177.973 178.799 -0.826 RESID 58 (W): CA 61.063 61.063 59.559 1.504 RESID 58 (W): CB 28.348 28.348 29.385 -1.037 RESID 58 (W): H 8.207 8.207 7.933 0.274 RESID 59 (L): N 121.654 121.654 121.126 0.528 RESID 59 (L): HA 4.274 4.274 4.004 0.270 RESID 59 (L): C 178.823 178.823 178.165 0.658 RESID 59 (L): CA 59.044 59.044 58.845 0.199 RESID 59 (L): CB 40.851 40.851 41.217 -0.366 RESID 59 (L): H 8.599 8.599 8.072 0.527 RESID 60 (H): N 116.952 116.952 116.922 0.030 RESID 60 (H): HA 4.389 4.389 4.365 0.024 RESID 60 (H): C 177.635 177.635 177.704 -0.069 RESID 60 (H): CA 59.755 59.755 59.854 -0.099 RESID 60 (H): CB 30.083 30.083 29.573 0.510 RESID 60 (H): H 7.909 7.909 7.173 0.736 RESID 61 (W): N 123.194 123.194 122.826 0.368 RESID 61 (W): HA 4.032 4.032 4.293 -0.261 RESID 61 (W): C 179.298 179.298 178.920 0.378 RESID 61 (W): CA 62.541 62.541 61.756 0.785 RESID 61 (W): CB 28.839 28.839 29.015 -0.176 RESID 61 (W): H 8.142 8.142 8.196 -0.054 RESID 62 (F): N 120.038 120.038 118.652 1.386 RESID 62 (F): HA 4.205 4.205 3.990 0.215 RESID 62 (F): C 179.080 179.080 178.547 0.533 RESID 62 (F): CA 63.629 63.629 61.944 1.685 RESID 62 (F): CB 38.664 38.664 38.535 0.129 RESID 62 (F): H 9.447 9.447 8.768 0.679 RESID 63 (R): N 118.560 118.560 120.285 -1.725 RESID 63 (R): HA 4.258 4.258 4.416 -0.158 RESID 63 (R): C 181.328 181.328 178.231 3.097 RESID 63 (R): CA 59.257 59.257 57.531 1.726 RESID 63 (R): CB 29.697 29.697 29.897 -0.200 RESID 63 (R): H 8.665 8.665 8.526 0.139 RESID 64 (K): N 122.759 122.759 117.538 5.221 RESID 64 (K): HA 4.019 4.019 4.206 -0.187 RESID 64 (K): C 177.595 177.595 177.388 0.207 RESID 64 (K): CA 58.651 58.651 57.951 0.700 RESID 64 (K): CB 31.510 31.510 32.582 -1.072 RESID 64 (K): H 8.690 8.690 8.217 0.473 RESID 65 (N): N 115.681 115.681 116.020 -0.339 RESID 65 (N): HA 4.532 4.532 4.756 -0.224 RESID 65 (N): C 173.405 173.405 174.383 -0.978 RESID 65 (N): CA 53.685 53.685 51.890 1.795 RESID 65 (N): CB 39.038 39.038 39.147 -0.109 RESID 65 (N): H 7.246 7.246 7.659 -0.413 RESID 66 (G): N 105.186 105.186 105.963 -0.777 RESID 66 (G): C 173.869 173.869 173.009 0.860 RESID 66 (G): CA 45.539 45.539 44.989 0.551 RESID 66 (G): H 7.603 7.603 7.592 0.011 RESID 67 (Y): N 119.699 119.699 118.522 1.177 RESID 67 (Y): HA 4.542 4.542 4.648 -0.106 RESID 67 (Y): C 175.838 175.838 175.212 0.626 RESID 67 (Y): CA 57.858 57.858 56.631 1.227 RESID 67 (Y): CB 38.564 38.564 40.794 -2.230 RESID 67 (Y): H 8.248 8.248 7.927 0.321 RESID 68 (R): N 125.588 125.588 127.273 -1.685 RESID 68 (R): HA 4.389 4.389 4.405 -0.016 RESID 68 (R): C 174.479 174.479 174.600 -0.121 RESID 68 (R): CA 55.649 55.649 56.150 -0.501 RESID 68 (R): CB 28.357 28.357 28.956 -0.599 RESID 68 (R): H 8.550 8.550 9.080 -0.530 RESID 69 (L): N 122.034 122.034 124.756 -2.722 RESID 69 (L): HA 4.711 4.711 4.662 0.049 RESID 69 (L): C 175.630 175.630 175.784 -0.154 RESID 69 (L): CA 53.367 53.367 53.383 -0.016 RESID 69 (L): CB 44.286 44.286 45.181 -0.895 RESID 69 (L): H 7.421 7.421 7.803 -0.382 RESID 70 (T): N 109.789 109.789 111.236 -1.447 RESID 70 (T): HA 4.721 4.721 4.561 0.160 RESID 70 (T): C 174.636 174.636 174.872 -0.236 RESID 70 (T): CA 59.377 59.377 59.702 -0.325 RESID 70 (T): CB 72.180 72.180 70.822 1.359 RESID 70 (T): H 8.163 8.163 7.950 0.213 RESID 71 (L): N 122.563 122.563 122.769 -0.206 RESID 71 (L): HA 3.885 3.885 4.086 -0.201 RESID 71 (L): C 178.632 178.632 178.301 0.331 RESID 71 (L): CA 58.196 58.196 57.402 0.794 RESID 71 (L): CB 41.940 41.940 41.962 -0.022 RESID 71 (L): H 8.825 8.825 8.481 0.344 RESID 72 (R): N 115.949 115.949 118.674 -2.725 RESID 72 (R): HA 3.876 3.876 3.988 -0.112 RESID 72 (R): C 178.893 178.893 178.307 0.586 RESID 72 (R): CA 59.147 59.147 59.567 -0.420 RESID 72 (R): CB 29.631 29.631 29.673 -0.042 RESID 72 (R): H 8.244 8.244 8.241 0.003 RESID 73 (E): N 117.665 117.665 118.040 -0.375 RESID 73 (E): HA 3.951 3.951 4.065 -0.114 RESID 73 (E): C 178.762 178.762 179.333 -0.571 RESID 73 (E): CA 59.092 59.092 59.254 -0.162 RESID 73 (E): CB 29.739 29.739 29.096 0.643 RESID 73 (E): H 7.461 7.461 7.826 -0.365 RESID 74 (L): N 117.724 117.724 118.497 -0.773 RESID 74 (L): HA 3.898 3.898 4.651 -0.753 RESID 74 (L): C 179.355 179.355 178.720 0.635 RESID 74 (L): CA 57.469 57.469 56.183 1.286 RESID 74 (L): CB 41.619 41.619 41.609 0.010 RESID 74 (L): H 7.413 7.413 7.517 -0.104 RESID 75 (Y): N 114.976 114.976 120.084 -5.108 RESID 75 (Y): HA 4.054 4.054 4.353 -0.299 RESID 75 (Y): C 176.656 176.656 177.133 -0.477 RESID 75 (Y): CA 60.638 60.638 58.750 1.888 RESID 75 (Y): CB 39.688 39.688 38.699 0.989 RESID 75 (Y): H 8.086 8.086 8.032 0.054 RESID 76 (A): N 119.116 119.116 121.044 -1.928 RESID 76 (A): HA 4.052 4.052 4.163 -0.111 RESID 76 (A): C 178.156 178.156 176.680 1.476 RESID 76 (A): CA 54.468 54.468 53.123 1.345 RESID 76 (A): CB 18.535 18.535 19.613 -1.078 RESID 76 (A): H 7.776 7.776 8.083 -0.307 RESID 77 (A): N 116.862 116.862 121.066 -4.204 RESID 77 (A): C 173.737 173.737 174.383 -0.646 RESID 77 (A): CA 49.713 49.713 49.490 0.223 RESID 77 (A): CB 19.226 19.226 19.612 -0.386 RESID 77 (A): H 6.706 6.706 7.681 -0.975 RESID 78 (P): HA 5.018 5.018 5.091 -0.073 RESID 78 (P): CA 61.523 61.523 62.471 -0.948 RESID 78 (P): CB 28.845 28.845 30.059 -1.214 RESID 79 (T): N 111.947 111.947 112.342 -0.395 RESID 79 (T): HA 4.396 4.396 4.646 -0.250 RESID 79 (T): C 173.000 173.000 174.408 -1.408 RESID 79 (T): CA 58.059 58.059 59.014 -0.955 RESID 79 (T): CB 72.247 72.247 72.544 -0.297 RESID 79 (T): H 7.664 7.664 7.069 0.595 RESID 80 (L): N 123.227 123.227 123.206 0.021 RESID 80 (L): HA 3.747 3.747 3.792 -0.045 RESID 80 (L): C 179.028 179.028 178.171 0.857 RESID 80 (L): CA 58.209 58.209 57.228 0.981 RESID 80 (L): CB 41.579 41.579 40.976 0.603 RESID 80 (L): H 9.609 9.609 8.898 0.711 RESID 81 (A): N 119.663 119.663 120.695 -1.032 RESID 81 (A): HA 4.141 4.141 4.201 -0.060 RESID 81 (A): C 181.038 181.038 178.853 2.185 RESID 81 (A): CA 54.876 54.876 54.994 -0.118 RESID 81 (A): CB 18.428 18.428 18.134 0.294 RESID 81 (A): H 8.831 8.831 8.855 -0.024 RESID 82 (A): N 122.181 122.181 122.037 0.144 RESID 82 (A): HA 4.225 4.225 4.177 0.048 RESID 82 (A): C 181.868 181.868 179.673 2.195 RESID 82 (A): CA 54.808 54.808 54.982 -0.174 RESID 82 (A): CB 19.088 19.088 18.266 0.822 RESID 82 (A): H 8.272 8.272 8.000 0.272 RESID 83 (W): N 123.399 123.399 118.600 4.799 RESID 83 (W): HA 4.543 4.543 4.286 0.257 RESID 83 (W): C 178.633 178.633 178.830 -0.197 RESID 83 (W): CA 59.562 59.562 59.044 0.518 RESID 83 (W): CB 28.301 28.301 28.348 -0.047 RESID 83 (W): H 9.378 9.378 7.881 1.497 RESID 84 (N): N 118.250 118.250 117.638 0.612 RESID 84 (N): HA 4.616 4.616 4.504 0.112 RESID 84 (N): C 177.231 177.231 178.037 -0.806 RESID 84 (N): CA 57.096 57.096 56.492 0.605 RESID 84 (N): CB 39.229 39.229 38.005 1.224 RESID 84 (N): H 9.136 9.136 8.659 0.477 RESID 85 (Q): N 116.261 116.261 118.875 -2.614 RESID 85 (Q): HA 4.011 4.011 4.180 -0.169 RESID 85 (Q): C 179.455 179.455 178.784 0.671 RESID 85 (Q): CA 58.748 58.748 58.731 0.017 RESID 85 (Q): CB 27.840 27.840 28.606 -0.766 RESID 85 (Q): H 7.511 7.511 7.843 -0.332 RESID 86 (L): N 121.554 121.554 118.073 3.481 RESID 86 (L): HA 4.041 4.041 4.097 -0.056 RESID 86 (L): C 179.171 179.171 178.088 1.083 RESID 86 (L): CA 57.804 57.804 56.861 0.944 RESID 86 (L): CB 41.915 41.915 41.585 0.330 RESID 86 (L): H 8.172 8.172 8.155 0.017 RESID 87 (M): N 117.874 117.874 115.687 2.187 RESID 87 (M): HA 3.752 3.752 4.387 -0.635 RESID 87 (M): C 178.221 178.221 177.570 0.651 RESID 87 (M): CA 59.481 59.481 58.205 1.276 RESID 87 (M): CB 34.875 34.875 33.675 1.200 RESID 87 (M): H 8.197 8.197 7.568 0.629 RESID 88 (L): N 117.598 117.598 119.313 -1.715 RESID 88 (L): HA 4.054 4.054 4.333 -0.279 RESID 88 (L): C 179.237 179.237 178.824 0.413 RESID 88 (L): CA 57.076 57.076 57.732 -0.656 RESID 88 (L): CB 42.395 42.395 42.732 -0.337 RESID 88 (L): H 7.902 7.902 7.917 -0.015 RESID 89 (S): N 113.195 113.195 115.148 -1.953 RESID 89 (S): HA 4.038 4.038 4.364 -0.326 RESID 89 (S): C 175.090 175.090 175.142 -0.052 RESID 89 (S): CA 59.901 59.901 60.382 -0.481 RESID 89 (S): CB 63.834 63.834 62.793 1.041 RESID 89 (S): H 7.958 7.958 8.124 -0.166 RESID 90 (R): N 122.031 122.031 120.994 1.037 RESID 90 (R): HA 4.701 4.701 4.452 0.249 RESID 90 (R): C 175.695 175.695 174.983 0.712 RESID 90 (R): CA 53.905 53.905 56.097 -2.192 RESID 90 (R): CB 29.631 29.631 31.194 -1.563 RESID 90 (R): H 7.923 7.923 7.672 0.251 RESID 91 (S): N 117.191 117.191 113.657 3.534 RESID 91 (S): C 172.914 172.914 171.876 1.038 RESID 91 (S): CA 57.104 57.104 58.176 -1.072 RESID 91 (S): CB 63.437 63.437 62.840 0.597 RESID 91 (S): H 7.752 7.752 8.004 -0.252 RESID 92 (P): HA 4.420 4.420 4.230 0.190 RESID 92 (P): CA 63.414 63.414 62.619 0.795 RESID 92 (P): CB 31.895 31.895 31.717 0.178 N HA C CA CB H RESID 16 (R): 0.144 -0.070 -2.018 -0.311 0.306 -0.197 RESID 17 (H): -0.304 -0.090 -0.597 -0.181 0.737 -0.239 RESID 18 (A): 0.101 -0.168 1.859 0.428 0.829 -0.267 RESID 19 (A): 1.653 0.149 1.232 0.831 -0.427 0.853 RESID 20 (D): -0.633 0.231 0.015 0.459 -0.655 0.171 RESID 21 (Y): 0.527 -0.173 -1.097 0.466 0.131 1.140 RESID 22 (Q): -0.412 -0.195 -0.039 -0.114 -0.624 0.339 RESID 23 (Q): -0.615 0.072 -1.144 0.039 0.738 -0.001 RESID 24 (L): 1.070 0.423 -1.155 0.273 0.251 -0.059 RESID 25 (R): -1.686 -0.257 -0.786 0.935 0.156 0.116 RESID 26 (E): -4.151 -0.108 0.861 -0.131 0.051 -0.183 RESID 27 (R): -0.550 0.006 0.291 0.480 -0.007 0.640 RESID 28 (L): 2.038 0.050 -0.299 0.610 0.990 0.657 RESID 29 (I): -2.155 -0.139 -0.089 0.261 0.291 -0.339 RESID 30 (Q): -1.677 0.188 0.343 -0.677 0.189 -0.525 RESID 31 (E): -0.164 -0.162 -0.563 0.629 0.548 0.544 RESID 32 (L): -2.425 -0.146 -0.573 -0.035 -0.813 -0.095 RESID 33 (N): 0.811 0.060 -0.032 0.101 -0.396 0.085 RESID 34 (L): -1.949 0.103 1.212 0.671 -0.740 -0.397 RESID 35 (T): 0.942 0.022 0.684 1.446 -1.266 0.113 RESID 36 (P): ----- -0.029 ----- -0.110 -0.188 ----- RESID 37 (Q): 1.171 -0.168 0.049 1.704 0.121 -0.383 RESID 38 (Q): -2.442 -0.109 -1.324 0.146 1.365 0.013 RESID 39 (L): -1.952 -0.102 -0.568 0.371 -0.090 -0.521 RESID 40 (H): -1.128 0.307 0.414 -1.968 -1.156 0.020 RESID 41 (E): ----- 0.263 ----- ----- ----- ----- RESID 42 (E): -3.134 0.287 1.071 0.227 1.373 0.790 RESID 43 (S): 0.492 -0.246 -0.148 1.176 -0.825 -0.201 RESID 44 (N): -0.911 -0.407 0.604 0.532 -0.210 -0.038 RESID 45 (L): 2.899 -0.285 -0.279 -0.362 0.301 0.777 RESID 46 (I): 0.683 -0.085 1.968 -0.555 -1.248 -0.515 RESID 47 (Q): 3.414 -0.210 1.307 0.423 -0.859 0.142 RESID 48 (A): -3.522 -0.235 -1.187 0.114 -1.638 0.244 RESID 49 (G): -2.516 ----- 2.226 -0.596 ----- -0.843 RESID 50 (L): 1.060 -0.672 -1.258 2.198 -4.060 1.033 RESID 54 (R): -0.430 0.189 1.876 0.657 -0.142 -0.567 RESID 55 (L): 0.023 -0.008 0.161 0.507 0.353 0.914 RESID 56 (M): 3.162 0.301 0.289 -0.616 -0.246 0.090 RESID 57 (R): -1.513 0.003 2.094 0.319 -0.541 -0.319 RESID 58 (W): 2.187 0.092 -0.826 1.504 -1.037 0.274 RESID 59 (L): 0.528 0.270 0.658 0.199 -0.366 0.527 RESID 60 (H): 0.030 0.024 -0.069 -0.099 0.510 0.736 RESID 61 (W): 0.368 -0.261 0.378 0.785 -0.176 -0.054 RESID 62 (F): 1.386 0.215 0.533 1.685 0.129 0.679 RESID 63 (R): -1.725 -0.158 3.097 1.726 -0.200 0.139 RESID 64 (K): 5.221 -0.187 0.207 0.700 -1.072 0.473 RESID 65 (N): -0.339 -0.224 -0.978 1.795 -0.109 -0.413 RESID 66 (G): -0.777 ----- 0.860 0.551 ----- 0.011 RESID 67 (Y): 1.177 -0.106 0.626 1.227 -2.230 0.321 RESID 68 (R): -1.685 -0.016 -0.121 -0.501 -0.599 -0.530 RESID 69 (L): -2.722 0.049 -0.154 -0.016 -0.895 -0.382 RESID 70 (T): -1.447 0.160 -0.236 -0.325 1.359 0.213 RESID 71 (L): -0.206 -0.201 0.331 0.794 -0.022 0.344 RESID 72 (R): -2.725 -0.112 0.586 -0.420 -0.042 0.003 RESID 73 (E): -0.375 -0.114 -0.571 -0.162 0.643 -0.365 RESID 74 (L): -0.773 -0.753 0.635 1.286 0.010 -0.104 RESID 75 (Y): -5.108 -0.299 -0.477 1.888 0.989 0.054 RESID 76 (A): -1.928 -0.111 1.476 1.345 -1.078 -0.307 RESID 77 (A): -4.204 ----- -0.646 0.223 -0.386 -0.975 RESID 78 (P): ----- -0.073 ----- -0.948 -1.214 ----- RESID 79 (T): -0.395 -0.250 -1.408 -0.955 -0.297 0.595 RESID 80 (L): 0.021 -0.045 0.857 0.981 0.603 0.711 RESID 81 (A): -1.032 -0.060 2.185 -0.118 0.294 -0.024 RESID 82 (A): 0.144 0.048 2.195 -0.174 0.822 0.272 RESID 83 (W): 4.799 0.257 -0.197 0.518 -0.047 1.497 RESID 84 (N): 0.612 0.112 -0.806 0.605 1.224 0.477 RESID 85 (Q): -2.614 -0.169 0.671 0.017 -0.766 -0.332 RESID 86 (L): 3.481 -0.056 1.083 0.944 0.330 0.017 RESID 87 (M): 2.187 -0.635 0.651 1.276 1.200 0.629 RESID 88 (L): -1.715 -0.279 0.413 -0.656 -0.337 -0.015 RESID 89 (S): -1.953 -0.326 -0.052 -0.481 1.041 -0.166 RESID 90 (R): 1.037 0.249 0.712 -2.192 -1.563 0.251 RESID 91 (S): 3.534 ----- 1.038 -1.072 0.597 -0.252 RESID 92 (P): ----- 0.190 ----- 0.795 0.178 ----- DATA CS_STAT_INFO N RMS: 2.119 ppm Count: 71 Average Difference: 0.209 +/- 2.124 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 75 Average Difference: 0.044 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 1.046 ppm Count: 71 Average Difference: -0.266 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 0.885 ppm Count: 74 Average Difference: -0.314 +/- 0.833 ppm DATA CS_STAT_INFO CB RMS: 0.907 ppm Count: 72 Average Difference: 0.144 +/- 0.902 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 71 Average Difference: -0.106 +/- 0.480 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.857 119.857 118.298 1.559 RESID 15 (N): HA 4.719 4.719 4.939 -0.220 RESID 15 (N): C 175.735 175.735 175.994 -0.259 RESID 15 (N): CA 53.556 53.556 53.422 0.134 RESID 15 (N): CB 38.731 38.731 40.247 -1.516 RESID 15 (N): H 8.425 8.425 8.288 0.137 RESID 16 (R): N 122.030 122.030 118.578 3.452 RESID 16 (R): HA 4.211 4.211 3.867 0.344 RESID 16 (R): C 176.669 176.669 178.160 -1.491 RESID 16 (R): CA 57.735 57.735 58.795 -1.060 RESID 16 (R): CB 30.224 30.224 28.543 1.681 RESID 16 (R): H 8.347 8.347 8.289 0.058 RESID 17 (H): N 118.590 118.590 119.958 -1.368 RESID 17 (H): HA 4.563 4.563 4.569 -0.006 RESID 17 (H): C 176.284 176.284 176.952 -0.668 RESID 17 (H): CA 58.394 58.394 58.384 0.010 RESID 17 (H): CB 30.362 30.362 30.180 0.182 RESID 17 (H): H 8.395 8.395 8.195 0.200 RESID 18 (A): N 122.047 122.047 122.568 -0.521 RESID 18 (A): HA 4.182 4.182 4.277 -0.095 RESID 18 (A): C 180.003 180.003 178.970 1.033 RESID 18 (A): CA 54.294 54.294 54.502 -0.207 RESID 18 (A): CB 18.849 18.849 18.011 0.838 RESID 18 (A): H 8.436 8.436 8.406 0.030 RESID 19 (A): N 122.607 122.607 121.237 1.370 RESID 19 (A): HA 4.275 4.275 4.273 0.002 RESID 19 (A): C 180.295 180.295 179.396 0.899 RESID 19 (A): CA 55.040 55.040 54.620 0.420 RESID 19 (A): CB 18.267 18.267 18.617 -0.350 RESID 19 (A): H 8.402 8.402 7.744 0.658 RESID 20 (D): N 118.796 118.796 119.574 -0.778 RESID 20 (D): HA 4.837 4.837 4.600 0.237 RESID 20 (D): C 177.313 177.313 177.336 -0.023 RESID 20 (D): CA 56.725 56.725 56.182 0.543 RESID 20 (D): CB 40.189 40.189 40.962 -0.774 RESID 20 (D): H 8.317 8.317 8.390 -0.073 RESID 21 (Y): N 120.958 120.958 119.487 1.471 RESID 21 (Y): HA 4.058 4.058 4.455 -0.397 RESID 21 (Y): C 176.282 176.282 177.399 -1.117 RESID 21 (Y): CA 61.892 61.892 60.376 1.516 RESID 21 (Y): CB 38.655 38.655 38.076 0.579 RESID 21 (Y): H 8.679 8.679 7.914 0.765 RESID 22 (Q): N 117.715 117.715 119.035 -1.320 RESID 22 (Q): HA 3.826 3.826 3.486 0.340 RESID 22 (Q): C 178.197 178.197 178.059 0.138 RESID 22 (Q): CA 59.110 59.110 59.006 0.104 RESID 22 (Q): CB 27.430 27.430 27.615 -0.185 RESID 22 (Q): H 8.236 8.236 7.723 0.513 RESID 23 (Q): N 118.526 118.526 118.725 -0.199 RESID 23 (Q): HA 4.100 4.100 4.373 -0.273 RESID 23 (Q): C 177.521 177.521 178.758 -1.237 RESID 23 (Q): CA 58.915 58.915 58.770 0.145 RESID 23 (Q): CB 29.032 29.032 27.949 1.083 RESID 23 (Q): H 8.003 8.003 7.693 0.310 RESID 24 (L): N 121.914 121.914 121.294 0.620 RESID 24 (L): HA 3.444 3.444 3.192 0.252 RESID 24 (L): C 176.882 176.882 177.873 -0.991 RESID 24 (L): CA 58.115 58.115 57.484 0.631 RESID 24 (L): CB 41.704 41.704 41.414 0.290 RESID 24 (L): H 8.031 8.031 7.989 0.042 RESID 25 (R): N 116.645 116.645 119.070 -2.425 RESID 25 (R): HA 3.395 3.395 3.661 -0.266 RESID 25 (R): C 177.469 177.469 178.097 -0.628 RESID 25 (R): CA 60.246 60.246 59.828 0.418 RESID 25 (R): CB 29.925 29.925 29.801 0.124 RESID 25 (R): H 7.981 7.981 8.075 -0.094 RESID 26 (E): N 115.943 115.943 119.021 -3.078 RESID 26 (E): HA 3.832 3.832 3.824 0.008 RESID 26 (E): C 179.682 179.682 179.065 0.617 RESID 26 (E): CA 59.517 59.517 59.791 -0.274 RESID 26 (E): CB 29.439 29.439 29.325 0.114 RESID 26 (E): H 8.160 8.160 8.448 -0.288 RESID 27 (R): N 118.766 118.766 119.089 -0.323 RESID 27 (R): HA 4.144 4.144 4.240 -0.096 RESID 27 (R): C 179.241 179.241 179.083 0.158 RESID 27 (R): CA 58.855 58.855 58.852 0.003 RESID 27 (R): CB 29.996 29.996 29.871 0.125 RESID 27 (R): H 8.283 8.283 7.451 0.832 RESID 28 (L): N 122.077 122.077 120.852 1.225 RESID 28 (L): HA 4.106 4.106 4.012 0.094 RESID 28 (L): C 178.766 178.766 178.829 -0.063 RESID 28 (L): CA 58.558 58.558 58.066 0.492 RESID 28 (L): CB 42.514 42.514 41.571 0.943 RESID 28 (L): H 8.389 8.389 7.953 0.436 RESID 29 (I): N 117.586 117.586 119.853 -2.267 RESID 29 (I): HA 3.339 3.339 3.491 -0.152 RESID 29 (I): C 177.927 177.927 178.091 -0.164 RESID 29 (I): CA 66.203 66.203 65.980 0.223 RESID 29 (I): CB 37.823 37.823 37.591 0.232 RESID 29 (I): H 7.914 7.914 8.482 -0.568 RESID 30 (Q): N 116.395 116.395 118.151 -1.756 RESID 30 (Q): HA 4.157 4.157 3.988 0.169 RESID 30 (Q): C 179.400 179.400 179.218 0.182 RESID 30 (Q): CA 58.410 58.410 58.947 -0.537 RESID 30 (Q): CB 28.804 28.804 28.644 0.160 RESID 30 (Q): H 7.287 7.287 8.266 -0.979 RESID 31 (E): N 120.336 120.336 120.841 -0.505 RESID 31 (E): HA 4.023 4.023 4.142 -0.119 RESID 31 (E): C 178.395 178.395 178.351 0.044 RESID 31 (E): CA 59.377 59.377 58.752 0.625 RESID 31 (E): CB 30.436 30.436 29.823 0.613 RESID 31 (E): H 8.814 8.814 8.239 0.575 RESID 32 (L): N 115.139 115.139 116.197 -1.058 RESID 32 (L): HA 4.377 4.377 4.343 0.034 RESID 32 (L): C 176.033 176.033 176.570 -0.537 RESID 32 (L): CA 54.101 54.101 54.433 -0.332 RESID 32 (L): CB 41.354 41.354 41.917 -0.563 RESID 32 (L): H 8.109 8.109 8.055 0.054 RESID 33 (N): N 116.751 116.751 115.647 1.104 RESID 33 (N): HA 4.453 4.453 4.349 0.104 RESID 33 (N): C 174.288 174.288 174.592 -0.304 RESID 33 (N): CA 54.024 54.024 54.138 -0.114 RESID 33 (N): CB 36.929 36.929 37.412 -0.483 RESID 33 (N): H 7.796 7.796 7.632 0.164 RESID 34 (L): N 117.139 117.139 117.218 -0.079 RESID 34 (L): HA 4.787 4.787 4.750 0.037 RESID 34 (L): C 176.521 176.521 175.313 1.208 RESID 34 (L): CA 53.079 53.079 53.861 -0.782 RESID 34 (L): CB 44.673 44.673 44.990 -0.318 RESID 34 (L): H 7.728 7.728 8.684 -0.956 RESID 35 (T): N 110.751 110.751 108.421 2.330 RESID 35 (T): HA 4.803 4.803 4.754 0.049 RESID 35 (T): C 174.438 174.438 173.458 0.980 RESID 35 (T): CA 59.445 59.445 58.634 0.811 RESID 35 (T): CB 68.651 68.651 69.374 -0.723 RESID 35 (T): H 8.001 8.001 7.985 0.016 RESID 36 (P): HA 4.077 4.077 4.266 -0.189 RESID 36 (P): CA 65.645 65.645 65.343 0.302 RESID 36 (P): CB 31.632 31.632 31.794 -0.162 RESID 37 (Q): N 112.874 112.874 116.107 -3.233 RESID 37 (Q): HA 4.105 4.105 4.361 -0.256 RESID 37 (Q): C 176.960 176.960 176.754 0.206 RESID 37 (Q): CA 57.891 57.891 57.322 0.570 RESID 37 (Q): CB 27.902 27.902 27.771 0.131 RESID 37 (Q): H 8.005 8.005 8.718 -0.713 RESID 38 (Q): N 116.477 116.477 117.085 -0.608 RESID 38 (Q): HA 4.187 4.187 4.599 -0.412 RESID 38 (Q): C 175.508 175.508 174.904 0.604 RESID 38 (Q): CA 56.398 56.398 55.181 1.217 RESID 38 (Q): CB 31.126 31.126 30.387 0.738 RESID 38 (Q): H 7.663 7.663 7.923 -0.260 RESID 39 (L): N 120.726 120.726 122.266 -1.540 RESID 39 (L): HA 4.371 4.371 4.654 -0.283 RESID 39 (L): C 174.277 174.277 174.897 -0.620 RESID 39 (L): CA 53.959 53.959 54.770 -0.811 RESID 39 (L): CB 41.610 41.610 43.566 -1.956 RESID 39 (L): H 7.286 7.286 7.325 -0.039 RESID 40 (H): N 124.680 124.680 122.211 2.469 RESID 40 (H): HA 4.808 4.808 4.891 -0.083 RESID 40 (H): C 176.727 176.727 176.238 0.489 RESID 40 (H): CA 54.762 54.762 54.859 -0.097 RESID 40 (H): CB 31.521 31.521 30.994 0.527 RESID 40 (H): H 8.158 8.158 8.248 -0.090 RESID 41 (E): HA 4.029 4.029 4.006 0.023 RESID 42 (E): N 113.813 113.813 117.069 -3.256 RESID 42 (E): HA 4.547 4.547 4.278 0.269 RESID 42 (E): C 176.680 176.680 176.368 0.312 RESID 42 (E): CA 55.313 55.313 54.993 0.320 RESID 42 (E): CB 29.165 29.165 28.344 0.821 RESID 42 (E): H 8.808 8.808 8.381 0.427 RESID 43 (S): N 118.066 118.066 118.480 -0.414 RESID 43 (S): HA 4.088 4.088 3.940 0.148 RESID 43 (S): C 173.663 173.663 174.081 -0.418 RESID 43 (S): CA 60.156 60.156 59.132 1.024 RESID 43 (S): CB 62.827 62.827 62.840 -0.013 RESID 43 (S): H 7.485 7.485 7.482 0.003 RESID 44 (N): N 123.218 123.218 123.897 -0.679 RESID 44 (N): HA 4.392 4.392 4.884 -0.492 RESID 44 (N): C 176.926 176.926 176.682 0.244 RESID 44 (N): CA 53.987 53.987 53.097 0.890 RESID 44 (N): CB 38.433 38.433 38.915 -0.482 RESID 44 (N): H 8.811 8.811 8.615 0.196 RESID 45 (L): N 128.735 128.735 125.742 2.993 RESID 45 (L): HA 3.722 3.722 3.973 -0.251 RESID 45 (L): C 178.143 178.143 178.429 -0.286 RESID 45 (L): CA 57.149 57.149 57.683 -0.534 RESID 45 (L): CB 42.250 42.250 41.937 0.313 RESID 45 (L): H 9.385 9.385 8.690 0.695 RESID 46 (I): N 119.379 119.379 118.170 1.209 RESID 46 (I): HA 4.187 4.187 4.244 -0.057 RESID 46 (I): C 180.926 180.926 178.055 2.871 RESID 46 (I): CA 63.814 63.814 63.964 -0.150 RESID 46 (I): CB 36.709 36.709 38.004 -1.295 RESID 46 (I): H 7.659 7.659 8.042 -0.383 RESID 47 (Q): N 121.737 121.737 117.081 4.656 RESID 47 (Q): HA 3.989 3.989 4.290 -0.301 RESID 47 (Q): C 177.739 177.739 175.832 1.907 RESID 47 (Q): CA 58.033 58.033 57.608 0.425 RESID 47 (Q): CB 27.985 27.985 28.814 -0.828 RESID 47 (Q): H 8.161 8.161 8.316 -0.155 RESID 48 (A): N 117.777 117.777 121.425 -3.648 RESID 48 (A): HA 4.260 4.260 4.532 -0.272 RESID 48 (A): C 176.582 176.582 177.738 -1.156 RESID 48 (A): CA 52.710 52.710 52.438 0.272 RESID 48 (A): CB 18.601 18.601 20.107 -1.506 RESID 48 (A): H 7.448 7.448 7.198 0.250 RESID 49 (G): N 102.932 102.932 105.834 -2.902 RESID 49 (G): C 174.451 174.451 171.866 2.585 RESID 49 (G): CA 44.967 44.967 45.544 -0.577 RESID 49 (G): H 7.445 7.445 8.325 -0.880 RESID 50 (L): N 123.058 123.058 120.837 2.221 RESID 50 (L): HA 4.257 4.257 4.880 -0.623 RESID 50 (L): C 173.460 173.460 174.290 -0.830 RESID 50 (L): CA 55.909 55.909 53.975 1.934 RESID 50 (L): CB 41.454 41.454 45.838 -4.384 RESID 50 (L): H 8.545 8.545 7.545 1.000 RESID 54 (R): N 121.407 121.407 121.983 -0.576 RESID 54 (R): HA 4.088 4.088 3.986 0.102 RESID 54 (R): C 179.647 179.647 178.591 1.056 RESID 54 (R): CA 59.615 59.615 59.292 0.323 RESID 54 (R): CB 30.633 30.633 30.709 -0.076 RESID 54 (R): H 8.412 8.412 8.675 -0.263 RESID 55 (L): N 121.118 121.118 121.777 -0.659 RESID 55 (L): HA 4.332 4.332 4.613 -0.281 RESID 55 (L): C 178.416 178.416 177.860 0.556 RESID 55 (L): CA 59.035 59.035 58.205 0.830 RESID 55 (L): CB 41.718 41.718 42.369 -0.651 RESID 55 (L): H 9.050 9.050 8.526 0.524 RESID 56 (M): N 117.969 117.969 118.502 -0.533 RESID 56 (M): HA 4.284 4.284 4.092 0.192 RESID 56 (M): C 178.301 178.301 178.816 -0.515 RESID 56 (M): CA 57.927 57.927 58.825 -0.898 RESID 56 (M): CB 31.317 31.317 32.174 -0.857 RESID 56 (M): H 7.875 7.875 8.063 -0.188 RESID 57 (R): N 119.532 119.532 118.376 1.156 RESID 57 (R): HA 4.096 4.096 4.125 -0.029 RESID 57 (R): C 180.458 180.458 178.510 1.948 RESID 57 (R): CA 59.770 59.770 59.460 0.310 RESID 57 (R): CB 29.520 29.520 29.548 -0.028 RESID 57 (R): H 7.609 7.609 8.168 -0.559 RESID 58 (W): N 121.820 121.820 119.571 2.249 RESID 58 (W): HA 4.465 4.465 4.418 0.047 RESID 58 (W): C 177.973 177.973 178.435 -0.462 RESID 58 (W): CA 61.063 61.063 58.974 2.089 RESID 58 (W): CB 28.348 28.348 29.275 -0.927 RESID 58 (W): H 8.207 8.207 7.971 0.236 RESID 59 (L): N 121.654 121.654 120.593 1.061 RESID 59 (L): HA 4.274 4.274 4.244 0.030 RESID 59 (L): C 178.823 178.823 178.141 0.682 RESID 59 (L): CA 59.044 59.044 57.584 1.460 RESID 59 (L): CB 40.851 40.851 41.441 -0.590 RESID 59 (L): H 8.599 8.599 7.656 0.943 RESID 60 (H): N 116.952 116.952 116.864 0.088 RESID 60 (H): HA 4.389 4.389 4.362 0.027 RESID 60 (H): C 177.635 177.635 176.863 0.772 RESID 60 (H): CA 59.755 59.755 60.051 -0.296 RESID 60 (H): CB 30.083 30.083 29.664 0.419 RESID 60 (H): H 7.909 7.909 7.848 0.061 RESID 61 (W): N 123.194 123.194 121.268 1.926 RESID 61 (W): HA 4.032 4.032 4.462 -0.430 RESID 61 (W): C 179.298 179.298 176.888 2.410 RESID 61 (W): CA 62.541 62.541 60.287 2.254 RESID 61 (W): CB 28.839 28.839 29.975 -1.136 RESID 61 (W): H 8.142 8.142 7.606 0.536 RESID 62 (F): N 120.038 120.038 118.879 1.159 RESID 62 (F): HA 4.205 4.205 3.821 0.384 RESID 62 (F): C 179.080 179.080 178.464 0.616 RESID 62 (F): CA 63.629 63.629 62.352 1.277 RESID 62 (F): CB 38.664 38.664 38.342 0.322 RESID 62 (F): H 9.447 9.447 8.723 0.724 RESID 63 (R): N 118.560 118.560 119.825 -1.265 RESID 63 (R): HA 4.258 4.258 4.265 -0.007 RESID 63 (R): C 181.328 181.328 179.083 2.245 RESID 63 (R): CA 59.257 59.257 59.517 -0.260 RESID 63 (R): CB 29.697 29.697 30.291 -0.594 RESID 63 (R): H 8.665 8.665 8.625 0.040 RESID 64 (K): N 122.759 122.759 117.200 5.559 RESID 64 (K): HA 4.019 4.019 4.206 -0.187 RESID 64 (K): C 177.595 177.595 176.668 0.927 RESID 64 (K): CA 58.651 58.651 58.039 0.612 RESID 64 (K): CB 31.510 31.510 32.151 -0.641 RESID 64 (K): H 8.690 8.690 7.778 0.912 RESID 65 (N): N 115.681 115.681 116.070 -0.389 RESID 65 (N): HA 4.532 4.532 4.771 -0.239 RESID 65 (N): C 173.405 173.405 174.337 -0.932 RESID 65 (N): CA 53.685 53.685 51.949 1.736 RESID 65 (N): CB 39.038 39.038 38.718 0.320 RESID 65 (N): H 7.246 7.246 7.641 -0.395 RESID 66 (G): N 105.186 105.186 105.145 0.041 RESID 66 (G): C 173.869 173.869 173.899 -0.030 RESID 66 (G): CA 45.539 45.539 45.008 0.531 RESID 66 (G): H 7.603 7.603 7.430 0.173 RESID 67 (Y): N 119.699 119.699 120.587 -0.888 RESID 67 (Y): HA 4.542 4.542 4.398 0.144 RESID 67 (Y): C 175.838 175.838 175.353 0.485 RESID 67 (Y): CA 57.858 57.858 57.342 0.516 RESID 67 (Y): CB 38.564 38.564 38.740 -0.177 RESID 67 (Y): H 8.248 8.248 8.232 0.016 RESID 68 (R): N 125.588 125.588 125.793 -0.205 RESID 68 (R): HA 4.389 4.389 4.480 -0.091 RESID 68 (R): C 174.479 174.479 174.784 -0.305 RESID 68 (R): CA 55.649 55.649 55.965 -0.316 RESID 68 (R): CB 28.357 28.357 29.012 -0.655 RESID 68 (R): H 8.550 8.550 8.908 -0.358 RESID 69 (L): N 122.034 122.034 123.310 -1.276 RESID 69 (L): HA 4.711 4.711 4.621 0.090 RESID 69 (L): C 175.630 175.630 175.927 -0.297 RESID 69 (L): CA 53.367 53.367 53.245 0.123 RESID 69 (L): CB 44.286 44.286 45.210 -0.924 RESID 69 (L): H 7.421 7.421 7.655 -0.234 RESID 70 (T): N 109.789 109.789 112.190 -2.401 RESID 70 (T): HA 4.721 4.721 4.536 0.185 RESID 70 (T): C 174.636 174.636 174.855 -0.219 RESID 70 (T): CA 59.377 59.377 60.185 -0.808 RESID 70 (T): CB 72.180 72.180 70.511 1.669 RESID 70 (T): H 8.163 8.163 7.940 0.223 RESID 71 (L): N 122.563 122.563 126.001 -3.438 RESID 71 (L): HA 3.885 3.885 3.933 -0.048 RESID 71 (L): C 178.632 178.632 178.352 0.280 RESID 71 (L): CA 58.196 58.196 57.869 0.327 RESID 71 (L): CB 41.940 41.940 42.113 -0.173 RESID 71 (L): H 8.825 8.825 8.825 0.000 RESID 72 (R): N 115.949 115.949 119.137 -3.188 RESID 72 (R): HA 3.876 3.876 4.149 -0.273 RESID 72 (R): C 178.893 178.893 178.273 0.620 RESID 72 (R): CA 59.147 59.147 59.867 -0.720 RESID 72 (R): CB 29.631 29.631 29.700 -0.069 RESID 72 (R): H 8.244 8.244 8.461 -0.217 RESID 73 (E): N 117.665 117.665 117.820 -0.155 RESID 73 (E): HA 3.951 3.951 4.160 -0.209 RESID 73 (E): C 178.762 178.762 178.849 -0.087 RESID 73 (E): CA 59.092 59.092 59.457 -0.365 RESID 73 (E): CB 29.739 29.739 28.767 0.972 RESID 73 (E): H 7.461 7.461 8.565 -1.103 RESID 74 (L): N 117.724 117.724 119.961 -2.237 RESID 74 (L): HA 3.898 3.898 4.309 -0.411 RESID 74 (L): C 179.355 179.355 179.754 -0.399 RESID 74 (L): CA 57.469 57.469 57.413 0.056 RESID 74 (L): CB 41.619 41.619 41.690 -0.071 RESID 74 (L): H 7.413 7.413 7.305 0.108 RESID 75 (Y): N 114.976 114.976 118.060 -3.084 RESID 75 (Y): HA 4.054 4.054 4.483 -0.429 RESID 75 (Y): C 176.656 176.656 177.819 -1.163 RESID 75 (Y): CA 60.638 60.638 60.181 0.457 RESID 75 (Y): CB 39.688 39.688 37.928 1.760 RESID 75 (Y): H 8.086 8.086 7.920 0.166 RESID 76 (A): N 119.116 119.116 120.883 -1.767 RESID 76 (A): HA 4.052 4.052 4.318 -0.266 RESID 76 (A): C 178.156 178.156 177.287 0.869 RESID 76 (A): CA 54.468 54.468 53.383 1.085 RESID 76 (A): CB 18.535 18.535 19.511 -0.976 RESID 76 (A): H 7.776 7.776 7.833 -0.057 RESID 77 (A): N 116.862 116.862 120.537 -3.675 RESID 77 (A): C 173.737 173.737 174.584 -0.847 RESID 77 (A): CA 49.713 49.713 49.650 0.063 RESID 77 (A): CB 19.226 19.226 19.555 -0.329 RESID 77 (A): H 6.706 6.706 7.866 -1.160 RESID 78 (P): HA 5.018 5.018 4.830 0.188 RESID 78 (P): CA 61.523 61.523 62.457 -0.934 RESID 78 (P): CB 28.845 28.845 30.388 -1.543 RESID 79 (T): N 111.947 111.947 112.477 -0.530 RESID 79 (T): HA 4.396 4.396 4.804 -0.408 RESID 79 (T): C 173.000 173.000 174.644 -1.644 RESID 79 (T): CA 58.059 58.059 59.867 -1.808 RESID 79 (T): CB 72.247 72.247 72.479 -0.232 RESID 79 (T): H 7.664 7.664 7.212 0.452 RESID 80 (L): N 123.227 123.227 123.645 -0.418 RESID 80 (L): HA 3.747 3.747 4.161 -0.414 RESID 80 (L): C 179.028 179.028 178.057 0.971 RESID 80 (L): CA 58.209 58.209 57.621 0.588 RESID 80 (L): CB 41.579 41.579 41.597 -0.018 RESID 80 (L): H 9.609 9.609 8.530 1.079 RESID 81 (A): N 119.663 119.663 122.673 -3.010 RESID 81 (A): HA 4.141 4.141 3.901 0.240 RESID 81 (A): C 181.038 181.038 178.943 2.095 RESID 81 (A): CA 54.876 54.876 55.168 -0.292 RESID 81 (A): CB 18.428 18.428 17.877 0.551 RESID 81 (A): H 8.831 8.831 8.301 0.530 RESID 82 (A): N 122.181 122.181 121.101 1.080 RESID 82 (A): HA 4.225 4.225 4.172 0.053 RESID 82 (A): C 181.868 181.868 179.735 2.133 RESID 82 (A): CA 54.808 54.808 54.780 0.028 RESID 82 (A): CB 19.088 19.088 18.407 0.681 RESID 82 (A): H 8.272 8.272 7.631 0.641 RESID 83 (W): N 123.399 123.399 119.396 4.003 RESID 83 (W): HA 4.543 4.543 4.242 0.301 RESID 83 (W): C 178.633 178.633 178.509 0.124 RESID 83 (W): CA 59.562 59.562 58.927 0.635 RESID 83 (W): CB 28.301 28.301 28.418 -0.117 RESID 83 (W): H 9.378 9.378 8.362 1.016 RESID 84 (N): N 118.250 118.250 117.485 0.765 RESID 84 (N): HA 4.616 4.616 4.273 0.343 RESID 84 (N): C 177.231 177.231 177.668 -0.437 RESID 84 (N): CA 57.096 57.096 56.031 1.065 RESID 84 (N): CB 39.229 39.229 37.638 1.591 RESID 84 (N): H 9.136 9.136 8.393 0.743 RESID 85 (Q): N 116.261 116.261 120.043 -3.782 RESID 85 (Q): HA 4.011 4.011 4.059 -0.048 RESID 85 (Q): C 179.455 179.455 178.452 1.003 RESID 85 (Q): CA 58.748 58.748 58.492 0.256 RESID 85 (Q): CB 27.840 27.840 28.381 -0.541 RESID 85 (Q): H 7.511 7.511 7.703 -0.192 RESID 86 (L): N 121.554 121.554 118.597 2.957 RESID 86 (L): HA 4.041 4.041 3.937 0.104 RESID 86 (L): C 179.171 179.171 178.303 0.868 RESID 86 (L): CA 57.804 57.804 57.515 0.289 RESID 86 (L): CB 41.915 41.915 41.582 0.333 RESID 86 (L): H 8.172 8.172 8.333 -0.161 RESID 87 (M): N 117.874 117.874 115.701 2.173 RESID 87 (M): HA 3.752 3.752 4.267 -0.515 RESID 87 (M): C 178.221 178.221 178.849 -0.628 RESID 87 (M): CA 59.481 59.481 58.533 0.948 RESID 87 (M): CB 34.875 34.875 33.239 1.636 RESID 87 (M): H 8.197 8.197 7.548 0.649 RESID 88 (L): N 117.598 117.598 122.380 -4.782 RESID 88 (L): HA 4.054 4.054 4.368 -0.314 RESID 88 (L): C 179.237 179.237 178.733 0.504 RESID 88 (L): CA 57.076 57.076 57.412 -0.336 RESID 88 (L): CB 42.395 42.395 41.792 0.603 RESID 88 (L): H 7.902 7.902 8.087 -0.185 RESID 89 (S): N 113.195 113.195 113.711 -0.516 RESID 89 (S): HA 4.038 4.038 4.336 -0.298 RESID 89 (S): C 175.090 175.090 174.864 0.226 RESID 89 (S): CA 59.901 59.901 60.495 -0.594 RESID 89 (S): CB 63.834 63.834 63.031 0.803 RESID 89 (S): H 7.958 7.958 8.138 -0.180 RESID 90 (R): N 122.031 122.031 119.203 2.828 RESID 90 (R): HA 4.701 4.701 4.576 0.125 RESID 90 (R): C 175.695 175.695 174.955 0.740 RESID 90 (R): CA 53.905 53.905 54.533 -0.628 RESID 90 (R): CB 29.631 29.631 30.801 -1.170 RESID 90 (R): H 7.923 7.923 7.579 0.344 RESID 91 (S): N 117.191 117.191 116.157 1.034 RESID 91 (S): C 172.914 172.914 172.665 0.249 RESID 91 (S): CA 57.104 57.104 55.994 1.110 RESID 91 (S): CB 63.437 63.437 63.894 -0.457 RESID 91 (S): H 7.752 7.752 7.850 -0.098 RESID 92 (P): HA 4.420 4.420 4.624 -0.204 RESID 92 (P): CA 63.414 63.414 62.386 1.028 RESID 92 (P): CB 31.895 31.895 32.256 -0.361 N HA C CA CB H RESID 16 (R): 3.452 0.344 -1.491 -1.060 1.681 0.058 RESID 17 (H): -1.368 -0.006 -0.668 0.010 0.182 0.200 RESID 18 (A): -0.521 -0.095 1.033 -0.207 0.838 0.030 RESID 19 (A): 1.370 0.002 0.899 0.420 -0.350 0.658 RESID 20 (D): -0.778 0.237 -0.023 0.543 -0.774 -0.073 RESID 21 (Y): 1.471 -0.397 -1.117 1.516 0.579 0.765 RESID 22 (Q): -1.320 0.340 0.138 0.104 -0.185 0.513 RESID 23 (Q): -0.199 -0.273 -1.237 0.145 1.083 0.310 RESID 24 (L): 0.620 0.252 -0.991 0.631 0.290 0.042 RESID 25 (R): -2.425 -0.266 -0.628 0.418 0.124 -0.094 RESID 26 (E): -3.078 0.008 0.617 -0.274 0.114 -0.288 RESID 27 (R): -0.323 -0.096 0.158 0.003 0.125 0.832 RESID 28 (L): 1.225 0.094 -0.063 0.492 0.943 0.436 RESID 29 (I): -2.267 -0.152 -0.164 0.223 0.232 -0.568 RESID 30 (Q): -1.756 0.169 0.182 -0.537 0.160 -0.979 RESID 31 (E): -0.505 -0.119 0.044 0.625 0.613 0.575 RESID 32 (L): -1.058 0.034 -0.537 -0.332 -0.563 0.054 RESID 33 (N): 1.104 0.104 -0.304 -0.114 -0.483 0.164 RESID 34 (L): -0.079 0.037 1.208 -0.782 -0.318 -0.956 RESID 35 (T): 2.330 0.049 0.980 0.811 -0.723 0.016 RESID 36 (P): ----- -0.189 ----- 0.302 -0.162 ----- RESID 37 (Q): -3.233 -0.256 0.206 0.570 0.131 -0.713 RESID 38 (Q): -0.608 -0.412 0.604 1.217 0.738 -0.260 RESID 39 (L): -1.540 -0.283 -0.620 -0.811 -1.956 -0.039 RESID 40 (H): 2.469 -0.083 0.489 -0.097 0.527 -0.090 RESID 41 (E): ----- 0.023 ----- ----- ----- ----- RESID 42 (E): -3.256 0.269 0.312 0.320 0.821 0.427 RESID 43 (S): -0.414 0.148 -0.418 1.024 -0.013 0.003 RESID 44 (N): -0.679 -0.492 0.244 0.890 -0.482 0.196 RESID 45 (L): 2.993 -0.251 -0.286 -0.534 0.313 0.695 RESID 46 (I): 1.209 -0.057 2.871 -0.150 -1.295 -0.383 RESID 47 (Q): 4.656 -0.301 1.907 0.425 -0.828 -0.155 RESID 48 (A): -3.648 -0.272 -1.156 0.272 -1.506 0.250 RESID 49 (G): -2.902 ----- 2.585 -0.577 ----- -0.880 RESID 50 (L): 2.221 -0.623 -0.830 1.934 -4.384 1.000 RESID 54 (R): -0.576 0.102 1.056 0.323 -0.076 -0.263 RESID 55 (L): -0.659 -0.281 0.556 0.830 -0.651 0.524 RESID 56 (M): -0.533 0.192 -0.515 -0.898 -0.857 -0.188 RESID 57 (R): 1.156 -0.029 1.948 0.310 -0.028 -0.559 RESID 58 (W): 2.249 0.047 -0.462 2.089 -0.927 0.236 RESID 59 (L): 1.061 0.030 0.682 1.460 -0.590 0.943 RESID 60 (H): 0.088 0.027 0.772 -0.296 0.419 0.061 RESID 61 (W): 1.926 -0.430 2.410 2.254 -1.136 0.536 RESID 62 (F): 1.159 0.384 0.616 1.277 0.322 0.724 RESID 63 (R): -1.265 -0.007 2.245 -0.260 -0.594 0.040 RESID 64 (K): 5.559 -0.187 0.927 0.612 -0.641 0.912 RESID 65 (N): -0.389 -0.239 -0.932 1.736 0.320 -0.395 RESID 66 (G): 0.041 ----- -0.030 0.531 ----- 0.173 RESID 67 (Y): -0.888 0.144 0.485 0.516 -0.177 0.016 RESID 68 (R): -0.205 -0.091 -0.305 -0.316 -0.655 -0.358 RESID 69 (L): -1.276 0.090 -0.297 0.123 -0.924 -0.234 RESID 70 (T): -2.401 0.185 -0.219 -0.808 1.669 0.223 RESID 71 (L): -3.438 -0.048 0.280 0.327 -0.173 0.000 RESID 72 (R): -3.188 -0.273 0.620 -0.720 -0.069 -0.217 RESID 73 (E): -0.155 -0.209 -0.087 -0.365 0.972 -1.103 RESID 74 (L): -2.237 -0.411 -0.399 0.056 -0.071 0.108 RESID 75 (Y): -3.084 -0.429 -1.163 0.457 1.760 0.166 RESID 76 (A): -1.767 -0.266 0.869 1.085 -0.976 -0.057 RESID 77 (A): -3.675 ----- -0.847 0.063 -0.329 -1.160 RESID 78 (P): ----- 0.188 ----- -0.934 -1.543 ----- RESID 79 (T): -0.530 -0.408 -1.644 -1.808 -0.232 0.452 RESID 80 (L): -0.418 -0.414 0.971 0.588 -0.018 1.079 RESID 81 (A): -3.010 0.240 2.095 -0.292 0.551 0.530 RESID 82 (A): 1.080 0.053 2.133 0.028 0.681 0.641 RESID 83 (W): 4.003 0.301 0.124 0.635 -0.117 1.016 RESID 84 (N): 0.765 0.343 -0.437 1.065 1.591 0.743 RESID 85 (Q): -3.782 -0.048 1.003 0.256 -0.541 -0.192 RESID 86 (L): 2.957 0.104 0.868 0.289 0.333 -0.161 RESID 87 (M): 2.173 -0.515 -0.628 0.948 1.636 0.649 RESID 88 (L): -4.782 -0.314 0.504 -0.336 0.603 -0.185 RESID 89 (S): -0.516 -0.298 0.226 -0.594 0.803 -0.180 RESID 90 (R): 2.828 0.125 0.740 -0.628 -1.170 0.344 RESID 91 (S): 1.034 ----- 0.249 1.110 -0.457 -0.098 RESID 92 (P): ----- -0.204 ----- 1.028 -0.361 ----- DATA CS_STAT_INFO N RMS: 2.191 ppm Count: 71 Average Difference: 0.225 +/- 2.195 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 75 Average Difference: 0.057 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 1.018 ppm Count: 71 Average Difference: -0.255 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 0.808 ppm Count: 74 Average Difference: -0.261 +/- 0.770 ppm DATA CS_STAT_INFO CB RMS: 0.957 ppm Count: 72 Average Difference: 0.107 +/- 0.957 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 71 Average Difference: -0.094 +/- 0.512 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.857 119.857 119.986 -0.129 RESID 15 (N): HA 4.719 4.719 4.687 0.032 RESID 15 (N): C 175.735 175.735 175.340 0.395 RESID 15 (N): CA 53.556 53.556 53.302 0.254 RESID 15 (N): CB 38.731 38.731 38.633 0.098 RESID 15 (N): H 8.425 8.425 8.602 -0.177 RESID 16 (R): N 122.030 122.030 119.026 3.004 RESID 16 (R): HA 4.211 4.211 4.434 -0.223 RESID 16 (R): C 176.669 176.669 177.636 -0.967 RESID 16 (R): CA 57.735 57.735 55.401 2.334 RESID 16 (R): CB 30.224 30.224 32.240 -2.016 RESID 16 (R): H 8.347 8.347 7.569 0.778 RESID 17 (H): N 118.590 118.590 120.475 -1.885 RESID 17 (H): HA 4.563 4.563 4.472 0.091 RESID 17 (H): C 176.284 176.284 177.227 -0.943 RESID 17 (H): CA 58.394 58.394 59.544 -1.150 RESID 17 (H): CB 30.362 30.362 29.734 0.628 RESID 17 (H): H 8.395 8.395 8.943 -0.548 RESID 18 (A): N 122.047 122.047 122.327 -0.280 RESID 18 (A): HA 4.182 4.182 4.237 -0.055 RESID 18 (A): C 180.003 180.003 178.764 1.239 RESID 18 (A): CA 54.294 54.294 54.269 0.025 RESID 18 (A): CB 18.849 18.849 17.716 1.133 RESID 18 (A): H 8.436 8.436 8.711 -0.275 RESID 19 (A): N 122.607 122.607 121.866 0.741 RESID 19 (A): HA 4.275 4.275 4.094 0.181 RESID 19 (A): C 180.295 180.295 179.397 0.898 RESID 19 (A): CA 55.040 55.040 54.617 0.423 RESID 19 (A): CB 18.267 18.267 18.428 -0.161 RESID 19 (A): H 8.402 8.402 8.335 0.067 RESID 20 (D): N 118.796 118.796 119.544 -0.748 RESID 20 (D): HA 4.837 4.837 4.504 0.333 RESID 20 (D): C 177.313 177.313 177.879 -0.566 RESID 20 (D): CA 56.725 56.725 58.288 -1.563 RESID 20 (D): CB 40.189 40.189 40.711 -0.522 RESID 20 (D): H 8.317 8.317 8.205 0.112 RESID 21 (Y): N 120.958 120.958 120.573 0.385 RESID 21 (Y): HA 4.058 4.058 4.186 -0.128 RESID 21 (Y): C 176.282 176.282 177.312 -1.030 RESID 21 (Y): CA 61.892 61.892 61.781 0.112 RESID 21 (Y): CB 38.655 38.655 38.597 0.058 RESID 21 (Y): H 8.679 8.679 7.879 0.800 RESID 22 (Q): N 117.715 117.715 118.504 -0.789 RESID 22 (Q): HA 3.826 3.826 3.978 -0.152 RESID 22 (Q): C 178.197 178.197 178.266 -0.069 RESID 22 (Q): CA 59.110 59.110 59.329 -0.219 RESID 22 (Q): CB 27.430 27.430 28.031 -0.601 RESID 22 (Q): H 8.236 8.236 8.074 0.162 RESID 23 (Q): N 118.526 118.526 119.251 -0.725 RESID 23 (Q): HA 4.100 4.100 4.311 -0.211 RESID 23 (Q): C 177.521 177.521 178.853 -1.332 RESID 23 (Q): CA 58.915 58.915 58.736 0.179 RESID 23 (Q): CB 29.032 29.032 28.409 0.623 RESID 23 (Q): H 8.003 8.003 8.016 -0.013 RESID 24 (L): N 121.914 121.914 122.495 -0.581 RESID 24 (L): HA 3.444 3.444 3.258 0.186 RESID 24 (L): C 176.882 176.882 177.713 -0.831 RESID 24 (L): CA 58.115 58.115 57.909 0.206 RESID 24 (L): CB 41.704 41.704 41.242 0.462 RESID 24 (L): H 8.031 8.031 8.699 -0.668 RESID 25 (R): N 116.645 116.645 119.003 -2.358 RESID 25 (R): HA 3.395 3.395 3.634 -0.239 RESID 25 (R): C 177.469 177.469 178.250 -0.781 RESID 25 (R): CA 60.246 60.246 59.923 0.323 RESID 25 (R): CB 29.925 29.925 29.940 -0.015 RESID 25 (R): H 7.981 7.981 8.154 -0.173 RESID 26 (E): N 115.943 115.943 118.788 -2.845 RESID 26 (E): HA 3.832 3.832 3.932 -0.100 RESID 26 (E): C 179.682 179.682 179.371 0.311 RESID 26 (E): CA 59.517 59.517 59.425 0.092 RESID 26 (E): CB 29.439 29.439 29.362 0.077 RESID 26 (E): H 8.160 8.160 8.413 -0.253 RESID 27 (R): N 118.766 118.766 119.651 -0.885 RESID 27 (R): HA 4.144 4.144 4.209 -0.065 RESID 27 (R): C 179.241 179.241 178.626 0.615 RESID 27 (R): CA 58.855 58.855 57.780 1.075 RESID 27 (R): CB 29.996 29.996 30.089 -0.093 RESID 27 (R): H 8.283 8.283 8.026 0.257 RESID 28 (L): N 122.077 122.077 120.928 1.149 RESID 28 (L): HA 4.106 4.106 4.005 0.101 RESID 28 (L): C 178.766 178.766 179.062 -0.296 RESID 28 (L): CA 58.558 58.558 58.116 0.442 RESID 28 (L): CB 42.514 42.514 41.469 1.045 RESID 28 (L): H 8.389 8.389 8.196 0.193 RESID 29 (I): N 117.586 117.586 118.096 -0.510 RESID 29 (I): HA 3.339 3.339 3.575 -0.236 RESID 29 (I): C 177.927 177.927 177.947 -0.020 RESID 29 (I): CA 66.203 66.203 65.959 0.244 RESID 29 (I): CB 37.823 37.823 37.536 0.287 RESID 29 (I): H 7.914 7.914 8.148 -0.234 RESID 30 (Q): N 116.395 116.395 118.014 -1.619 RESID 30 (Q): HA 4.157 4.157 4.078 0.079 RESID 30 (Q): C 179.400 179.400 178.394 1.006 RESID 30 (Q): CA 58.410 58.410 58.551 -0.141 RESID 30 (Q): CB 28.804 28.804 28.742 0.062 RESID 30 (Q): H 7.287 7.287 7.789 -0.502 RESID 31 (E): N 120.336 120.336 120.688 -0.352 RESID 31 (E): HA 4.023 4.023 4.139 -0.116 RESID 31 (E): C 178.395 178.395 178.548 -0.153 RESID 31 (E): CA 59.377 59.377 59.031 0.346 RESID 31 (E): CB 30.436 30.436 29.779 0.657 RESID 31 (E): H 8.814 8.814 8.472 0.342 RESID 32 (L): N 115.139 115.139 115.314 -0.175 RESID 32 (L): HA 4.377 4.377 4.382 -0.005 RESID 32 (L): C 176.033 176.033 176.582 -0.549 RESID 32 (L): CA 54.101 54.101 54.934 -0.833 RESID 32 (L): CB 41.354 41.354 42.151 -0.798 RESID 32 (L): H 8.109 8.109 8.121 -0.012 RESID 33 (N): N 116.751 116.751 116.738 0.013 RESID 33 (N): HA 4.453 4.453 4.409 0.044 RESID 33 (N): C 174.288 174.288 174.103 0.185 RESID 33 (N): CA 54.024 54.024 53.900 0.124 RESID 33 (N): CB 36.929 36.929 37.562 -0.633 RESID 33 (N): H 7.796 7.796 7.435 0.361 RESID 34 (L): N 117.139 117.139 119.068 -1.929 RESID 34 (L): HA 4.787 4.787 4.839 -0.052 RESID 34 (L): C 176.521 176.521 175.209 1.312 RESID 34 (L): CA 53.079 53.079 53.280 -0.201 RESID 34 (L): CB 44.673 44.673 46.249 -1.576 RESID 34 (L): H 7.728 7.728 8.563 -0.835 RESID 35 (T): N 110.751 110.751 108.387 2.364 RESID 35 (T): HA 4.803 4.803 4.778 0.025 RESID 35 (T): C 174.438 174.438 174.044 0.394 RESID 35 (T): CA 59.445 59.445 58.715 0.730 RESID 35 (T): CB 68.651 68.651 69.594 -0.943 RESID 35 (T): H 8.001 8.001 7.990 0.011 RESID 36 (P): HA 4.077 4.077 4.272 -0.195 RESID 36 (P): CA 65.645 65.645 65.025 0.620 RESID 36 (P): CB 31.632 31.632 31.677 -0.045 RESID 37 (Q): N 112.874 112.874 114.691 -1.817 RESID 37 (Q): HA 4.105 4.105 4.363 -0.258 RESID 37 (Q): C 176.960 176.960 177.004 -0.044 RESID 37 (Q): CA 57.891 57.891 56.750 1.141 RESID 37 (Q): CB 27.902 27.902 28.809 -0.907 RESID 37 (Q): H 8.005 8.005 7.504 0.501 RESID 38 (Q): N 116.477 116.477 117.168 -0.691 RESID 38 (Q): HA 4.187 4.187 4.328 -0.141 RESID 38 (Q): C 175.508 175.508 176.842 -1.334 RESID 38 (Q): CA 56.398 56.398 56.055 0.343 RESID 38 (Q): CB 31.126 31.126 29.908 1.218 RESID 38 (Q): H 7.663 7.663 7.721 -0.058 RESID 39 (L): N 120.726 120.726 122.404 -1.678 RESID 39 (L): HA 4.371 4.371 4.413 -0.042 RESID 39 (L): C 174.277 174.277 174.914 -0.637 RESID 39 (L): CA 53.959 53.959 53.673 0.286 RESID 39 (L): CB 41.610 41.610 40.792 0.818 RESID 39 (L): H 7.286 7.286 7.427 -0.141 RESID 40 (H): N 124.680 124.680 122.894 1.786 RESID 40 (H): HA 4.808 4.808 4.530 0.278 RESID 40 (H): C 176.727 176.727 176.441 0.286 RESID 40 (H): CA 54.762 54.762 56.652 -1.890 RESID 40 (H): CB 31.521 31.521 32.001 -0.480 RESID 40 (H): H 8.158 8.158 7.697 0.461 RESID 41 (E): HA 4.029 4.029 4.030 -0.001 RESID 42 (E): N 113.813 113.813 117.862 -4.049 RESID 42 (E): HA 4.547 4.547 4.303 0.244 RESID 42 (E): C 176.680 176.680 176.713 -0.033 RESID 42 (E): CA 55.313 55.313 55.493 -0.180 RESID 42 (E): CB 29.165 29.165 28.239 0.926 RESID 42 (E): H 8.808 8.808 8.448 0.360 RESID 43 (S): N 118.066 118.066 117.308 0.758 RESID 43 (S): HA 4.088 4.088 4.360 -0.272 RESID 43 (S): C 173.663 173.663 173.557 0.106 RESID 43 (S): CA 60.156 60.156 58.904 1.252 RESID 43 (S): CB 62.827 62.827 64.206 -1.379 RESID 43 (S): H 7.485 7.485 7.845 -0.360 RESID 44 (N): N 123.218 123.218 121.836 1.382 RESID 44 (N): HA 4.392 4.392 4.857 -0.465 RESID 44 (N): C 176.926 176.926 176.592 0.334 RESID 44 (N): CA 53.987 53.987 53.454 0.533 RESID 44 (N): CB 38.433 38.433 38.410 0.023 RESID 44 (N): H 8.811 8.811 8.697 0.114 RESID 45 (L): N 128.735 128.735 126.428 2.307 RESID 45 (L): HA 3.722 3.722 3.931 -0.209 RESID 45 (L): C 178.143 178.143 178.559 -0.416 RESID 45 (L): CA 57.149 57.149 57.333 -0.184 RESID 45 (L): CB 42.250 42.250 41.825 0.425 RESID 45 (L): H 9.385 9.385 8.563 0.822 RESID 46 (I): N 119.379 119.379 119.226 0.153 RESID 46 (I): HA 4.187 4.187 4.140 0.047 RESID 46 (I): C 180.926 180.926 179.079 1.847 RESID 46 (I): CA 63.814 63.814 64.845 -1.031 RESID 46 (I): CB 36.709 36.709 37.868 -1.159 RESID 46 (I): H 7.659 7.659 8.039 -0.380 RESID 47 (Q): N 121.737 121.737 119.548 2.189 RESID 47 (Q): HA 3.989 3.989 4.200 -0.211 RESID 47 (Q): C 177.739 177.739 176.208 1.531 RESID 47 (Q): CA 58.033 58.033 57.565 0.468 RESID 47 (Q): CB 27.985 27.985 28.905 -0.920 RESID 47 (Q): H 8.161 8.161 7.992 0.169 RESID 48 (A): N 117.777 117.777 119.976 -2.199 RESID 48 (A): HA 4.260 4.260 4.514 -0.254 RESID 48 (A): C 176.582 176.582 177.274 -0.692 RESID 48 (A): CA 52.710 52.710 52.030 0.680 RESID 48 (A): CB 18.601 18.601 19.684 -1.083 RESID 48 (A): H 7.448 7.448 7.508 -0.060 RESID 49 (G): N 102.932 102.932 105.644 -2.712 RESID 49 (G): C 174.451 174.451 173.529 0.922 RESID 49 (G): CA 44.967 44.967 44.804 0.163 RESID 49 (G): H 7.445 7.445 7.635 -0.190 RESID 50 (L): N 123.058 123.058 124.558 -1.500 RESID 50 (L): HA 4.257 4.257 4.666 -0.409 RESID 50 (L): C 173.460 173.460 175.724 -2.264 RESID 50 (L): CA 55.909 55.909 53.790 2.119 RESID 50 (L): CB 41.454 41.454 42.987 -1.533 RESID 50 (L): H 8.545 8.545 7.946 0.599 RESID 54 (R): N 121.407 121.407 121.449 -0.042 RESID 54 (R): HA 4.088 4.088 3.941 0.147 RESID 54 (R): C 179.647 179.647 178.056 1.591 RESID 54 (R): CA 59.615 59.615 59.364 0.251 RESID 54 (R): CB 30.633 30.633 30.812 -0.180 RESID 54 (R): H 8.412 8.412 8.782 -0.370 RESID 55 (L): N 121.118 121.118 119.484 1.634 RESID 55 (L): HA 4.332 4.332 4.509 -0.177 RESID 55 (L): C 178.416 178.416 179.245 -0.829 RESID 55 (L): CA 59.035 59.035 57.968 1.067 RESID 55 (L): CB 41.718 41.718 42.413 -0.695 RESID 55 (L): H 9.050 9.050 8.306 0.744 RESID 56 (M): N 117.969 117.969 117.944 0.025 RESID 56 (M): HA 4.284 4.284 4.116 0.168 RESID 56 (M): C 178.301 178.301 177.881 0.420 RESID 56 (M): CA 57.927 57.927 58.662 -0.735 RESID 56 (M): CB 31.317 31.317 31.694 -0.377 RESID 56 (M): H 7.875 7.875 8.226 -0.351 RESID 57 (R): N 119.532 119.532 118.588 0.944 RESID 57 (R): HA 4.096 4.096 3.929 0.167 RESID 57 (R): C 180.458 180.458 178.526 1.932 RESID 57 (R): CA 59.770 59.770 58.693 1.077 RESID 57 (R): CB 29.520 29.520 29.728 -0.208 RESID 57 (R): H 7.609 7.609 7.485 0.124 RESID 58 (W): N 121.820 121.820 119.270 2.550 RESID 58 (W): HA 4.465 4.465 4.394 0.071 RESID 58 (W): C 177.973 177.973 178.096 -0.123 RESID 58 (W): CA 61.063 61.063 58.607 2.456 RESID 58 (W): CB 28.348 28.348 29.507 -1.159 RESID 58 (W): H 8.207 8.207 8.029 0.178 RESID 59 (L): N 121.654 121.654 121.269 0.385 RESID 59 (L): HA 4.274 4.274 4.366 -0.092 RESID 59 (L): C 178.823 178.823 177.893 0.930 RESID 59 (L): CA 59.044 59.044 57.244 1.800 RESID 59 (L): CB 40.851 40.851 41.391 -0.540 RESID 59 (L): H 8.599 8.599 7.524 1.075 RESID 60 (H): N 116.952 116.952 116.820 0.132 RESID 60 (H): HA 4.389 4.389 4.419 -0.030 RESID 60 (H): C 177.635 177.635 176.927 0.708 RESID 60 (H): CA 59.755 59.755 58.754 1.001 RESID 60 (H): CB 30.083 30.083 29.619 0.464 RESID 60 (H): H 7.909 7.909 7.988 -0.079 RESID 61 (W): N 123.194 123.194 121.161 2.033 RESID 61 (W): HA 4.032 4.032 4.125 -0.093 RESID 61 (W): C 179.298 179.298 176.551 2.747 RESID 61 (W): CA 62.541 62.541 60.733 1.808 RESID 61 (W): CB 28.839 28.839 29.474 -0.635 RESID 61 (W): H 8.142 8.142 7.598 0.544 RESID 62 (F): N 120.038 120.038 118.404 1.634 RESID 62 (F): HA 4.205 4.205 4.233 -0.028 RESID 62 (F): C 179.080 179.080 177.727 1.353 RESID 62 (F): CA 63.629 63.629 61.113 2.516 RESID 62 (F): CB 38.664 38.664 38.735 -0.071 RESID 62 (F): H 9.447 9.447 7.776 1.671 RESID 63 (R): N 118.560 118.560 119.163 -0.603 RESID 63 (R): HA 4.258 4.258 4.338 -0.080 RESID 63 (R): C 181.328 181.328 179.198 2.130 RESID 63 (R): CA 59.257 59.257 57.566 1.691 RESID 63 (R): CB 29.697 29.697 29.590 0.107 RESID 63 (R): H 8.665 8.665 8.518 0.147 RESID 64 (K): N 122.759 122.759 119.611 3.148 RESID 64 (K): HA 4.019 4.019 4.037 -0.018 RESID 64 (K): C 177.595 177.595 177.142 0.453 RESID 64 (K): CA 58.651 58.651 58.708 -0.057 RESID 64 (K): CB 31.510 31.510 31.663 -0.153 RESID 64 (K): H 8.690 8.690 7.911 0.779 RESID 65 (N): N 115.681 115.681 116.353 -0.672 RESID 65 (N): HA 4.532 4.532 4.661 -0.129 RESID 65 (N): C 173.405 173.405 174.490 -1.085 RESID 65 (N): CA 53.685 53.685 52.360 1.325 RESID 65 (N): CB 39.038 39.038 39.135 -0.097 RESID 65 (N): H 7.246 7.246 7.494 -0.248 RESID 66 (G): N 105.186 105.186 106.180 -0.994 RESID 66 (G): C 173.869 173.869 174.822 -0.953 RESID 66 (G): CA 45.539 45.539 45.236 0.303 RESID 66 (G): H 7.603 7.603 7.777 -0.174 RESID 67 (Y): N 119.699 119.699 123.301 -3.602 RESID 67 (Y): HA 4.542 4.542 4.344 0.198 RESID 67 (Y): C 175.838 175.838 176.273 -0.435 RESID 67 (Y): CA 57.858 57.858 59.114 -1.256 RESID 67 (Y): CB 38.564 38.564 37.084 1.480 RESID 67 (Y): H 8.248 8.248 7.358 0.890 RESID 68 (R): N 125.588 125.588 127.254 -1.666 RESID 68 (R): HA 4.389 4.389 4.446 -0.057 RESID 68 (R): C 174.479 174.479 175.237 -0.758 RESID 68 (R): CA 55.649 55.649 55.841 -0.192 RESID 68 (R): CB 28.357 28.357 28.644 -0.287 RESID 68 (R): H 8.550 8.550 9.629 -1.079 RESID 69 (L): N 122.034 122.034 124.047 -2.013 RESID 69 (L): HA 4.711 4.711 4.556 0.155 RESID 69 (L): C 175.630 175.630 176.844 -1.214 RESID 69 (L): CA 53.367 53.367 53.865 -0.498 RESID 69 (L): CB 44.286 44.286 43.929 0.357 RESID 69 (L): H 7.421 7.421 7.812 -0.391 RESID 70 (T): N 109.789 109.789 117.253 -7.464 RESID 70 (T): HA 4.721 4.721 4.545 0.176 RESID 70 (T): C 174.636 174.636 174.982 -0.346 RESID 70 (T): CA 59.377 59.377 61.288 -1.911 RESID 70 (T): CB 72.180 72.180 70.338 1.842 RESID 70 (T): H 8.163 8.163 8.878 -0.715 RESID 71 (L): N 122.563 122.563 126.527 -3.964 RESID 71 (L): HA 3.885 3.885 3.973 -0.088 RESID 71 (L): C 178.632 178.632 178.071 0.561 RESID 71 (L): CA 58.196 58.196 57.788 0.408 RESID 71 (L): CB 41.940 41.940 42.228 -0.289 RESID 71 (L): H 8.825 8.825 8.793 0.032 RESID 72 (R): N 115.949 115.949 119.002 -3.053 RESID 72 (R): HA 3.876 3.876 4.070 -0.194 RESID 72 (R): C 178.893 178.893 178.313 0.580 RESID 72 (R): CA 59.147 59.147 59.995 -0.848 RESID 72 (R): CB 29.631 29.631 29.719 -0.088 RESID 72 (R): H 8.244 8.244 8.558 -0.314 RESID 73 (E): N 117.665 117.665 118.822 -1.157 RESID 73 (E): HA 3.951 3.951 4.098 -0.147 RESID 73 (E): C 178.762 178.762 179.279 -0.517 RESID 73 (E): CA 59.092 59.092 59.532 -0.440 RESID 73 (E): CB 29.739 29.739 28.896 0.843 RESID 73 (E): H 7.461 7.461 7.785 -0.324 RESID 74 (L): N 117.724 117.724 119.456 -1.732 RESID 74 (L): HA 3.898 3.898 4.286 -0.388 RESID 74 (L): C 179.355 179.355 179.061 0.294 RESID 74 (L): CA 57.469 57.469 57.142 0.328 RESID 74 (L): CB 41.619 41.619 41.621 -0.002 RESID 74 (L): H 7.413 7.413 7.207 0.206 RESID 75 (Y): N 114.976 114.976 116.381 -1.405 RESID 75 (Y): HA 4.054 4.054 4.418 -0.364 RESID 75 (Y): C 176.656 176.656 178.210 -1.554 RESID 75 (Y): CA 60.638 60.638 59.960 0.678 RESID 75 (Y): CB 39.688 39.688 37.950 1.738 RESID 75 (Y): H 8.086 8.086 7.666 0.420 RESID 76 (A): N 119.116 119.116 120.869 -1.753 RESID 76 (A): HA 4.052 4.052 4.339 -0.287 RESID 76 (A): C 178.156 178.156 177.264 0.892 RESID 76 (A): CA 54.468 54.468 53.328 1.140 RESID 76 (A): CB 18.535 18.535 19.579 -1.044 RESID 76 (A): H 7.776 7.776 7.812 -0.036 RESID 77 (A): N 116.862 116.862 120.824 -3.962 RESID 77 (A): C 173.737 173.737 174.437 -0.700 RESID 77 (A): CA 49.713 49.713 49.489 0.224 RESID 77 (A): CB 19.226 19.226 19.547 -0.321 RESID 77 (A): H 6.706 6.706 7.918 -1.212 RESID 78 (P): HA 5.018 5.018 4.941 0.077 RESID 78 (P): CA 61.523 61.523 62.368 -0.845 RESID 78 (P): CB 28.845 28.845 30.621 -1.776 RESID 79 (T): N 111.947 111.947 112.910 -0.963 RESID 79 (T): HA 4.396 4.396 4.793 -0.397 RESID 79 (T): C 173.000 173.000 174.094 -1.094 RESID 79 (T): CA 58.059 58.059 59.556 -1.497 RESID 79 (T): CB 72.247 72.247 72.432 -0.185 RESID 79 (T): H 7.664 7.664 7.039 0.625 RESID 80 (L): N 123.227 123.227 123.435 -0.208 RESID 80 (L): HA 3.747 3.747 3.825 -0.078 RESID 80 (L): C 179.028 179.028 177.844 1.184 RESID 80 (L): CA 58.209 58.209 57.549 0.660 RESID 80 (L): CB 41.579 41.579 41.712 -0.133 RESID 80 (L): H 9.609 9.609 8.467 1.142 RESID 81 (A): N 119.663 119.663 121.604 -1.941 RESID 81 (A): HA 4.141 4.141 4.073 0.068 RESID 81 (A): C 181.038 181.038 179.249 1.789 RESID 81 (A): CA 54.876 54.876 55.156 -0.280 RESID 81 (A): CB 18.428 18.428 18.105 0.323 RESID 81 (A): H 8.831 8.831 7.793 1.038 RESID 82 (A): N 122.181 122.181 120.525 1.656 RESID 82 (A): HA 4.225 4.225 4.206 0.019 RESID 82 (A): C 181.868 181.868 179.712 2.156 RESID 82 (A): CA 54.808 54.808 54.744 0.064 RESID 82 (A): CB 19.088 19.088 18.334 0.754 RESID 82 (A): H 8.272 8.272 7.564 0.708 RESID 83 (W): N 123.399 123.399 119.359 4.040 RESID 83 (W): HA 4.543 4.543 4.248 0.295 RESID 83 (W): C 178.633 178.633 178.666 -0.033 RESID 83 (W): CA 59.562 59.562 58.683 0.879 RESID 83 (W): CB 28.301 28.301 28.379 -0.078 RESID 83 (W): H 9.378 9.378 7.656 1.722 RESID 84 (N): N 118.250 118.250 117.777 0.473 RESID 84 (N): HA 4.616 4.616 4.459 0.157 RESID 84 (N): C 177.231 177.231 177.430 -0.199 RESID 84 (N): CA 57.096 57.096 56.903 0.193 RESID 84 (N): CB 39.229 39.229 38.260 0.970 RESID 84 (N): H 9.136 9.136 8.529 0.607 RESID 85 (Q): N 116.261 116.261 119.440 -3.179 RESID 85 (Q): HA 4.011 4.011 4.016 -0.005 RESID 85 (Q): C 179.455 179.455 178.885 0.570 RESID 85 (Q): CA 58.748 58.748 58.958 -0.210 RESID 85 (Q): CB 27.840 27.840 28.433 -0.593 RESID 85 (Q): H 7.511 7.511 7.639 -0.128 RESID 86 (L): N 121.554 121.554 117.718 3.836 RESID 86 (L): HA 4.041 4.041 3.946 0.095 RESID 86 (L): C 179.171 179.171 177.975 1.196 RESID 86 (L): CA 57.804 57.804 57.320 0.484 RESID 86 (L): CB 41.915 41.915 41.387 0.528 RESID 86 (L): H 8.172 8.172 8.224 -0.052 RESID 87 (M): N 117.874 117.874 115.415 2.459 RESID 87 (M): HA 3.752 3.752 3.336 0.416 RESID 87 (M): C 178.221 178.221 177.993 0.228 RESID 87 (M): CA 59.481 59.481 57.981 1.500 RESID 87 (M): CB 34.875 34.875 33.313 1.562 RESID 87 (M): H 8.197 8.197 7.172 1.025 RESID 88 (L): N 117.598 117.598 121.504 -3.906 RESID 88 (L): HA 4.054 4.054 4.105 -0.051 RESID 88 (L): C 179.237 179.237 178.744 0.493 RESID 88 (L): CA 57.076 57.076 58.434 -1.357 RESID 88 (L): CB 42.395 42.395 41.715 0.680 RESID 88 (L): H 7.902 7.902 8.737 -0.835 RESID 89 (S): N 113.195 113.195 111.410 1.785 RESID 89 (S): HA 4.038 4.038 4.352 -0.314 RESID 89 (S): C 175.090 175.090 175.676 -0.586 RESID 89 (S): CA 59.901 59.901 59.894 0.007 RESID 89 (S): CB 63.834 63.834 62.991 0.843 RESID 89 (S): H 7.958 7.958 8.072 -0.114 RESID 90 (R): N 122.031 122.031 119.738 2.293 RESID 90 (R): HA 4.701 4.701 4.478 0.223 RESID 90 (R): C 175.695 175.695 176.073 -0.378 RESID 90 (R): CA 53.905 53.905 56.847 -2.942 RESID 90 (R): CB 29.631 29.631 31.650 -2.019 RESID 90 (R): H 7.923 7.923 7.773 0.150 RESID 91 (S): N 117.191 117.191 113.356 3.835 RESID 91 (S): C 172.914 172.914 171.658 1.256 RESID 91 (S): CA 57.104 57.104 59.250 -2.146 RESID 91 (S): CB 63.437 63.437 61.781 1.656 RESID 91 (S): H 7.752 7.752 8.642 -0.890 RESID 92 (P): HA 4.420 4.420 4.140 0.280 RESID 92 (P): CA 63.414 63.414 63.726 -0.312 RESID 92 (P): CB 31.895 31.895 31.788 0.107 N HA C CA CB H RESID 16 (R): 3.004 -0.223 -0.967 2.334 -2.016 0.778 RESID 17 (H): -1.885 0.091 -0.943 -1.150 0.628 -0.548 RESID 18 (A): -0.280 -0.055 1.239 0.025 1.133 -0.275 RESID 19 (A): 0.741 0.181 0.898 0.423 -0.161 0.067 RESID 20 (D): -0.748 0.333 -0.566 -1.563 -0.522 0.112 RESID 21 (Y): 0.385 -0.128 -1.030 0.112 0.058 0.800 RESID 22 (Q): -0.789 -0.152 -0.069 -0.219 -0.601 0.162 RESID 23 (Q): -0.725 -0.211 -1.332 0.179 0.623 -0.013 RESID 24 (L): -0.581 0.186 -0.831 0.206 0.462 -0.668 RESID 25 (R): -2.358 -0.239 -0.781 0.323 -0.015 -0.173 RESID 26 (E): -2.845 -0.100 0.311 0.092 0.077 -0.253 RESID 27 (R): -0.885 -0.065 0.615 1.075 -0.093 0.257 RESID 28 (L): 1.149 0.101 -0.296 0.442 1.045 0.193 RESID 29 (I): -0.510 -0.236 -0.020 0.244 0.287 -0.234 RESID 30 (Q): -1.619 0.079 1.006 -0.141 0.062 -0.502 RESID 31 (E): -0.352 -0.116 -0.153 0.346 0.657 0.342 RESID 32 (L): -0.175 -0.005 -0.549 -0.833 -0.798 -0.012 RESID 33 (N): 0.013 0.044 0.185 0.124 -0.633 0.361 RESID 34 (L): -1.929 -0.052 1.312 -0.201 -1.576 -0.835 RESID 35 (T): 2.364 0.025 0.394 0.730 -0.943 0.011 RESID 36 (P): ----- -0.195 ----- 0.620 -0.045 ----- RESID 37 (Q): -1.817 -0.258 -0.044 1.141 -0.907 0.501 RESID 38 (Q): -0.691 -0.141 -1.334 0.343 1.218 -0.058 RESID 39 (L): -1.678 -0.042 -0.637 0.286 0.818 -0.141 RESID 40 (H): 1.786 0.278 0.286 -1.890 -0.480 0.461 RESID 41 (E): ----- -0.001 ----- ----- ----- ----- RESID 42 (E): -4.049 0.244 -0.033 -0.180 0.926 0.360 RESID 43 (S): 0.758 -0.272 0.106 1.252 -1.379 -0.360 RESID 44 (N): 1.382 -0.465 0.334 0.533 0.023 0.114 RESID 45 (L): 2.307 -0.209 -0.416 -0.184 0.425 0.822 RESID 46 (I): 0.153 0.047 1.847 -1.031 -1.159 -0.380 RESID 47 (Q): 2.189 -0.211 1.531 0.468 -0.920 0.169 RESID 48 (A): -2.199 -0.254 -0.692 0.680 -1.083 -0.060 RESID 49 (G): -2.712 ----- 0.922 0.163 ----- -0.190 RESID 50 (L): -1.500 -0.409 -2.264 2.119 -1.533 0.599 RESID 54 (R): -0.042 0.147 1.591 0.251 -0.180 -0.370 RESID 55 (L): 1.634 -0.177 -0.829 1.067 -0.695 0.744 RESID 56 (M): 0.025 0.168 0.420 -0.735 -0.377 -0.351 RESID 57 (R): 0.944 0.167 1.932 1.077 -0.208 0.124 RESID 58 (W): 2.550 0.071 -0.123 2.456 -1.159 0.178 RESID 59 (L): 0.385 -0.092 0.930 1.800 -0.540 1.075 RESID 60 (H): 0.132 -0.030 0.708 1.001 0.464 -0.079 RESID 61 (W): 2.033 -0.093 2.747 1.808 -0.635 0.544 RESID 62 (F): 1.634 -0.028 1.353 2.516 -0.071 1.671 RESID 63 (R): -0.603 -0.080 2.130 1.691 0.107 0.147 RESID 64 (K): 3.148 -0.018 0.453 -0.057 -0.153 0.779 RESID 65 (N): -0.672 -0.129 -1.085 1.325 -0.097 -0.248 RESID 66 (G): -0.994 ----- -0.953 0.303 ----- -0.174 RESID 67 (Y): -3.602 0.198 -0.435 -1.256 1.480 0.890 RESID 68 (R): -1.666 -0.057 -0.758 -0.192 -0.287 -1.079 RESID 69 (L): -2.013 0.155 -1.214 -0.498 0.357 -0.391 RESID 70 (T): -7.464 0.176 -0.346 -1.911 1.842 -0.715 RESID 71 (L): -3.964 -0.088 0.561 0.408 -0.289 0.032 RESID 72 (R): -3.053 -0.194 0.580 -0.848 -0.088 -0.314 RESID 73 (E): -1.157 -0.147 -0.517 -0.440 0.843 -0.324 RESID 74 (L): -1.732 -0.388 0.294 0.328 -0.002 0.206 RESID 75 (Y): -1.405 -0.364 -1.554 0.678 1.738 0.420 RESID 76 (A): -1.753 -0.287 0.892 1.140 -1.044 -0.036 RESID 77 (A): -3.962 ----- -0.700 0.224 -0.321 -1.212 RESID 78 (P): ----- 0.077 ----- -0.845 -1.776 ----- RESID 79 (T): -0.963 -0.397 -1.094 -1.497 -0.185 0.625 RESID 80 (L): -0.208 -0.078 1.184 0.660 -0.133 1.142 RESID 81 (A): -1.941 0.068 1.789 -0.280 0.323 1.038 RESID 82 (A): 1.656 0.019 2.156 0.064 0.754 0.708 RESID 83 (W): 4.040 0.295 -0.033 0.879 -0.078 1.722 RESID 84 (N): 0.473 0.157 -0.199 0.193 0.970 0.607 RESID 85 (Q): -3.179 -0.005 0.570 -0.210 -0.593 -0.128 RESID 86 (L): 3.836 0.095 1.196 0.484 0.528 -0.052 RESID 87 (M): 2.459 0.416 0.228 1.500 1.562 1.025 RESID 88 (L): -3.906 -0.051 0.493 -1.357 0.680 -0.835 RESID 89 (S): 1.785 -0.314 -0.586 0.007 0.843 -0.114 RESID 90 (R): 2.293 0.223 -0.378 -2.942 -2.019 0.150 RESID 91 (S): 3.835 ----- 1.256 -2.146 1.656 -0.890 RESID 92 (P): ----- 0.280 ----- -0.312 0.107 ----- DATA CS_STAT_INFO N RMS: 2.203 ppm Count: 71 Average Difference: 0.361 +/- 2.188 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 75 Average Difference: 0.017 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 1.019 ppm Count: 71 Average Difference: -0.156 +/- 1.014 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 74 Average Difference: -0.182 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 0.871 ppm Count: 72 Average Difference: 0.042 +/- 0.876 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 71 Average Difference: -0.109 +/- 0.589 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.857 119.857 118.697 1.160 RESID 15 (N): HA 4.719 4.719 4.481 0.238 RESID 15 (N): C 175.735 175.735 176.563 -0.828 RESID 15 (N): CA 53.556 53.556 55.114 -1.558 RESID 15 (N): CB 38.731 38.731 39.207 -0.476 RESID 15 (N): H 8.425 8.425 8.415 0.010 RESID 16 (R): N 122.030 122.030 118.098 3.932 RESID 16 (R): HA 4.211 4.211 3.699 0.512 RESID 16 (R): C 176.669 176.669 178.214 -1.545 RESID 16 (R): CA 57.735 57.735 59.196 -1.461 RESID 16 (R): CB 30.224 30.224 28.331 1.893 RESID 16 (R): H 8.347 8.347 8.470 -0.123 RESID 17 (H): N 118.590 118.590 120.436 -1.846 RESID 17 (H): HA 4.563 4.563 4.414 0.149 RESID 17 (H): C 176.284 176.284 177.253 -0.969 RESID 17 (H): CA 58.394 58.394 59.221 -0.827 RESID 17 (H): CB 30.362 30.362 29.889 0.473 RESID 17 (H): H 8.395 8.395 8.166 0.229 RESID 18 (A): N 122.047 122.047 120.917 1.130 RESID 18 (A): HA 4.182 4.182 4.213 -0.031 RESID 18 (A): C 180.003 180.003 178.168 1.835 RESID 18 (A): CA 54.294 54.294 54.258 0.036 RESID 18 (A): CB 18.849 18.849 18.166 0.683 RESID 18 (A): H 8.436 8.436 8.040 0.396 RESID 19 (A): N 122.607 122.607 120.747 1.860 RESID 19 (A): HA 4.275 4.275 4.159 0.116 RESID 19 (A): C 180.295 180.295 179.358 0.937 RESID 19 (A): CA 55.040 55.040 54.930 0.110 RESID 19 (A): CB 18.267 18.267 18.528 -0.261 RESID 19 (A): H 8.402 8.402 7.636 0.766 RESID 20 (D): N 118.796 118.796 117.806 0.990 RESID 20 (D): HA 4.837 4.837 4.608 0.229 RESID 20 (D): C 177.313 177.313 177.886 -0.573 RESID 20 (D): CA 56.725 56.725 56.076 0.649 RESID 20 (D): CB 40.189 40.189 40.537 -0.348 RESID 20 (D): H 8.317 8.317 8.539 -0.222 RESID 21 (Y): N 120.958 120.958 121.960 -1.002 RESID 21 (Y): HA 4.058 4.058 4.176 -0.118 RESID 21 (Y): C 176.282 176.282 177.213 -0.931 RESID 21 (Y): CA 61.892 61.892 61.978 -0.086 RESID 21 (Y): CB 38.655 38.655 38.424 0.231 RESID 21 (Y): H 8.679 8.679 7.614 1.065 RESID 22 (Q): N 117.715 117.715 117.835 -0.120 RESID 22 (Q): HA 3.826 3.826 3.927 -0.101 RESID 22 (Q): C 178.197 178.197 178.200 -0.003 RESID 22 (Q): CA 59.110 59.110 59.575 -0.465 RESID 22 (Q): CB 27.430 27.430 28.059 -0.629 RESID 22 (Q): H 8.236 8.236 8.197 0.039 RESID 23 (Q): N 118.526 118.526 118.363 0.163 RESID 23 (Q): HA 4.100 4.100 4.047 0.053 RESID 23 (Q): C 177.521 177.521 178.638 -1.117 RESID 23 (Q): CA 58.915 58.915 58.612 0.303 RESID 23 (Q): CB 29.032 29.032 28.140 0.892 RESID 23 (Q): H 8.003 8.003 7.749 0.254 RESID 24 (L): N 121.914 121.914 121.318 0.596 RESID 24 (L): HA 3.444 3.444 3.181 0.263 RESID 24 (L): C 176.882 176.882 177.920 -1.038 RESID 24 (L): CA 58.115 58.115 57.491 0.624 RESID 24 (L): CB 41.704 41.704 41.344 0.360 RESID 24 (L): H 8.031 8.031 7.642 0.389 RESID 25 (R): N 116.645 116.645 118.999 -2.354 RESID 25 (R): HA 3.395 3.395 3.491 -0.096 RESID 25 (R): C 177.469 177.469 178.239 -0.770 RESID 25 (R): CA 60.246 60.246 59.918 0.328 RESID 25 (R): CB 29.925 29.925 29.818 0.107 RESID 25 (R): H 7.981 7.981 8.175 -0.194 RESID 26 (E): N 115.943 115.943 117.752 -1.809 RESID 26 (E): HA 3.832 3.832 4.005 -0.173 RESID 26 (E): C 179.682 179.682 179.483 0.199 RESID 26 (E): CA 59.517 59.517 59.097 0.420 RESID 26 (E): CB 29.439 29.439 28.967 0.472 RESID 26 (E): H 8.160 8.160 7.770 0.390 RESID 27 (R): N 118.766 118.766 119.937 -1.171 RESID 27 (R): HA 4.144 4.144 4.206 -0.062 RESID 27 (R): C 179.241 179.241 178.607 0.634 RESID 27 (R): CA 58.855 58.855 57.659 1.196 RESID 27 (R): CB 29.996 29.996 29.908 0.088 RESID 27 (R): H 8.283 8.283 7.621 0.662 RESID 28 (L): N 122.077 122.077 121.201 0.876 RESID 28 (L): HA 4.106 4.106 3.984 0.122 RESID 28 (L): C 178.766 178.766 178.828 -0.062 RESID 28 (L): CA 58.558 58.558 58.060 0.498 RESID 28 (L): CB 42.514 42.514 41.522 0.992 RESID 28 (L): H 8.389 8.389 8.075 0.314 RESID 29 (I): N 117.586 117.586 119.004 -1.418 RESID 29 (I): HA 3.339 3.339 3.494 -0.155 RESID 29 (I): C 177.927 177.927 177.900 0.027 RESID 29 (I): CA 66.203 66.203 65.908 0.295 RESID 29 (I): CB 37.823 37.823 37.538 0.285 RESID 29 (I): H 7.914 7.914 7.961 -0.047 RESID 30 (Q): N 116.395 116.395 118.033 -1.638 RESID 30 (Q): HA 4.157 4.157 4.036 0.121 RESID 30 (Q): C 179.400 179.400 179.241 0.159 RESID 30 (Q): CA 58.410 58.410 58.763 -0.353 RESID 30 (Q): CB 28.804 28.804 28.603 0.201 RESID 30 (Q): H 7.287 7.287 7.639 -0.352 RESID 31 (E): N 120.336 120.336 122.300 -1.964 RESID 31 (E): HA 4.023 4.023 4.130 -0.107 RESID 31 (E): C 178.395 178.395 178.353 0.042 RESID 31 (E): CA 59.377 59.377 59.156 0.221 RESID 31 (E): CB 30.436 30.436 29.621 0.815 RESID 31 (E): H 8.814 8.814 8.438 0.376 RESID 32 (L): N 115.139 115.139 114.966 0.173 RESID 32 (L): HA 4.377 4.377 4.406 -0.029 RESID 32 (L): C 176.033 176.033 176.735 -0.702 RESID 32 (L): CA 54.101 54.101 54.575 -0.474 RESID 32 (L): CB 41.354 41.354 41.794 -0.440 RESID 32 (L): H 8.109 8.109 8.220 -0.111 RESID 33 (N): N 116.751 116.751 115.816 0.935 RESID 33 (N): HA 4.453 4.453 4.406 0.047 RESID 33 (N): C 174.288 174.288 174.457 -0.169 RESID 33 (N): CA 54.024 54.024 54.207 -0.183 RESID 33 (N): CB 36.929 36.929 37.262 -0.333 RESID 33 (N): H 7.796 7.796 7.780 0.016 RESID 34 (L): N 117.139 117.139 117.406 -0.267 RESID 34 (L): HA 4.787 4.787 4.759 0.028 RESID 34 (L): C 176.521 176.521 175.318 1.203 RESID 34 (L): CA 53.079 53.079 53.654 -0.575 RESID 34 (L): CB 44.673 44.673 45.402 -0.729 RESID 34 (L): H 7.728 7.728 8.648 -0.920 RESID 35 (T): N 110.751 110.751 107.327 3.424 RESID 35 (T): HA 4.803 4.803 4.849 -0.046 RESID 35 (T): C 174.438 174.438 173.310 1.128 RESID 35 (T): CA 59.445 59.445 58.300 1.145 RESID 35 (T): CB 68.651 68.651 69.990 -1.339 RESID 35 (T): H 8.001 8.001 7.960 0.041 RESID 36 (P): HA 4.077 4.077 4.253 -0.176 RESID 36 (P): CA 65.645 65.645 65.029 0.615 RESID 36 (P): CB 31.632 31.632 31.896 -0.265 RESID 37 (Q): N 112.874 112.874 113.247 -0.373 RESID 37 (Q): HA 4.105 4.105 4.303 -0.198 RESID 37 (Q): C 176.960 176.960 176.845 0.115 RESID 37 (Q): CA 57.891 57.891 56.686 1.205 RESID 37 (Q): CB 27.902 27.902 27.824 0.078 RESID 37 (Q): H 8.005 8.005 8.368 -0.363 RESID 38 (Q): N 116.477 116.477 116.994 -0.517 RESID 38 (Q): HA 4.187 4.187 4.432 -0.245 RESID 38 (Q): C 175.508 175.508 176.637 -1.129 RESID 38 (Q): CA 56.398 56.398 56.159 0.239 RESID 38 (Q): CB 31.126 31.126 31.025 0.101 RESID 38 (Q): H 7.663 7.663 7.849 -0.186 RESID 39 (L): N 120.726 120.726 122.838 -2.112 RESID 39 (L): HA 4.371 4.371 4.315 0.056 RESID 39 (L): C 174.277 174.277 175.462 -1.185 RESID 39 (L): CA 53.959 53.959 54.017 -0.059 RESID 39 (L): CB 41.610 41.610 40.696 0.914 RESID 39 (L): H 7.286 7.286 8.015 -0.729 RESID 40 (H): N 124.680 124.680 124.289 0.391 RESID 40 (H): HA 4.808 4.808 4.572 0.236 RESID 40 (H): C 176.727 176.727 176.217 0.510 RESID 40 (H): CA 54.762 54.762 56.172 -1.410 RESID 40 (H): CB 31.521 31.521 30.840 0.681 RESID 40 (H): H 8.158 8.158 7.897 0.261 RESID 41 (E): HA 4.029 4.029 4.036 -0.007 RESID 42 (E): N 113.813 113.813 119.217 -5.404 RESID 42 (E): HA 4.547 4.547 4.303 0.244 RESID 42 (E): C 176.680 176.680 176.556 0.124 RESID 42 (E): CA 55.313 55.313 56.439 -1.126 RESID 42 (E): CB 29.165 29.165 29.243 -0.078 RESID 42 (E): H 8.808 8.808 8.367 0.441 RESID 43 (S): N 118.066 118.066 115.842 2.224 RESID 43 (S): HA 4.088 4.088 4.381 -0.293 RESID 43 (S): C 173.663 173.663 173.577 0.086 RESID 43 (S): CA 60.156 60.156 58.709 1.447 RESID 43 (S): CB 62.827 62.827 63.993 -1.166 RESID 43 (S): H 7.485 7.485 8.074 -0.589 RESID 44 (N): N 123.218 123.218 121.361 1.857 RESID 44 (N): HA 4.392 4.392 4.827 -0.435 RESID 44 (N): C 176.926 176.926 176.506 0.420 RESID 44 (N): CA 53.987 53.987 53.648 0.339 RESID 44 (N): CB 38.433 38.433 38.421 0.012 RESID 44 (N): H 8.811 8.811 8.681 0.130 RESID 45 (L): N 128.735 128.735 125.897 2.838 RESID 45 (L): HA 3.722 3.722 4.057 -0.335 RESID 45 (L): C 178.143 178.143 178.518 -0.375 RESID 45 (L): CA 57.149 57.149 57.280 -0.131 RESID 45 (L): CB 42.250 42.250 41.953 0.297 RESID 45 (L): H 9.385 9.385 8.891 0.494 RESID 46 (I): N 119.379 119.379 119.874 -0.495 RESID 46 (I): HA 4.187 4.187 4.029 0.158 RESID 46 (I): C 180.926 180.926 178.955 1.971 RESID 46 (I): CA 63.814 63.814 65.100 -1.286 RESID 46 (I): CB 36.709 36.709 37.931 -1.222 RESID 46 (I): H 7.659 7.659 8.227 -0.568 RESID 47 (Q): N 121.737 121.737 120.085 1.652 RESID 47 (Q): HA 3.989 3.989 4.178 -0.189 RESID 47 (Q): C 177.739 177.739 176.589 1.150 RESID 47 (Q): CA 58.033 58.033 58.046 -0.013 RESID 47 (Q): CB 27.985 27.985 28.828 -0.843 RESID 47 (Q): H 8.161 8.161 8.109 0.052 RESID 48 (A): N 117.777 117.777 119.014 -1.237 RESID 48 (A): HA 4.260 4.260 4.560 -0.300 RESID 48 (A): C 176.582 176.582 177.235 -0.653 RESID 48 (A): CA 52.710 52.710 52.326 0.384 RESID 48 (A): CB 18.601 18.601 19.847 -1.246 RESID 48 (A): H 7.448 7.448 7.726 -0.278 RESID 49 (G): N 102.932 102.932 105.491 -2.559 RESID 49 (G): C 174.451 174.451 173.876 0.575 RESID 49 (G): CA 44.967 44.967 45.095 -0.128 RESID 49 (G): H 7.445 7.445 7.635 -0.190 RESID 50 (L): N 123.058 123.058 124.674 -1.616 RESID 50 (L): HA 4.257 4.257 4.462 -0.204 RESID 50 (L): C 173.460 173.460 176.293 -2.833 RESID 50 (L): CA 55.909 55.909 54.967 0.942 RESID 50 (L): CB 41.454 41.454 42.527 -1.073 RESID 50 (L): H 8.545 8.545 8.284 0.261 RESID 54 (R): N 121.407 121.407 121.232 0.175 RESID 54 (R): HA 4.088 4.088 3.937 0.151 RESID 54 (R): C 179.647 179.647 178.104 1.543 RESID 54 (R): CA 59.615 59.615 59.695 -0.080 RESID 54 (R): CB 30.633 30.633 30.646 -0.013 RESID 54 (R): H 8.412 8.412 9.087 -0.675 RESID 55 (L): N 121.118 121.118 119.982 1.136 RESID 55 (L): HA 4.332 4.332 4.523 -0.191 RESID 55 (L): C 178.416 178.416 178.355 0.061 RESID 55 (L): CA 59.035 59.035 57.829 1.206 RESID 55 (L): CB 41.718 41.718 42.200 -0.482 RESID 55 (L): H 9.050 9.050 7.717 1.333 RESID 56 (M): N 117.969 117.969 118.620 -0.651 RESID 56 (M): HA 4.284 4.284 4.060 0.224 RESID 56 (M): C 178.301 178.301 178.263 0.038 RESID 56 (M): CA 57.927 57.927 58.943 -1.016 RESID 56 (M): CB 31.317 31.317 31.993 -0.676 RESID 56 (M): H 7.875 7.875 8.069 -0.194 RESID 57 (R): N 119.532 119.532 118.288 1.244 RESID 57 (R): HA 4.096 4.096 3.980 0.116 RESID 57 (R): C 180.458 180.458 178.599 1.859 RESID 57 (R): CA 59.770 59.770 59.819 -0.049 RESID 57 (R): CB 29.520 29.520 29.750 -0.230 RESID 57 (R): H 7.609 7.609 8.311 -0.702 RESID 58 (W): N 121.820 121.820 120.602 1.218 RESID 58 (W): HA 4.465 4.465 4.412 0.053 RESID 58 (W): C 177.973 177.973 178.518 -0.545 RESID 58 (W): CA 61.063 61.063 59.190 1.873 RESID 58 (W): CB 28.348 28.348 29.437 -1.089 RESID 58 (W): H 8.207 8.207 7.497 0.710 RESID 59 (L): N 121.654 121.654 121.289 0.365 RESID 59 (L): HA 4.274 4.274 4.239 0.035 RESID 59 (L): C 178.823 178.823 178.588 0.235 RESID 59 (L): CA 59.044 59.044 57.938 1.105 RESID 59 (L): CB 40.851 40.851 41.054 -0.203 RESID 59 (L): H 8.599 8.599 8.391 0.208 RESID 60 (H): N 116.952 116.952 119.064 -2.112 RESID 60 (H): HA 4.389 4.389 4.243 0.146 RESID 60 (H): C 177.635 177.635 177.326 0.309 RESID 60 (H): CA 59.755 59.755 60.643 -0.888 RESID 60 (H): CB 30.083 30.083 30.244 -0.161 RESID 60 (H): H 7.909 7.909 8.534 -0.625 RESID 61 (W): N 123.194 123.194 121.880 1.314 RESID 61 (W): HA 4.032 4.032 4.181 -0.149 RESID 61 (W): C 179.298 179.298 178.349 0.949 RESID 61 (W): CA 62.541 62.541 61.490 1.051 RESID 61 (W): CB 28.839 28.839 29.153 -0.314 RESID 61 (W): H 8.142 8.142 8.014 0.128 RESID 62 (F): N 120.038 120.038 118.000 2.038 RESID 62 (F): HA 4.205 4.205 3.888 0.317 RESID 62 (F): C 179.080 179.080 178.654 0.426 RESID 62 (F): CA 63.629 63.629 62.024 1.605 RESID 62 (F): CB 38.664 38.664 38.324 0.340 RESID 62 (F): H 9.447 9.447 8.776 0.671 RESID 63 (R): N 118.560 118.560 118.649 -0.089 RESID 63 (R): HA 4.258 4.258 4.371 -0.113 RESID 63 (R): C 181.328 181.328 179.345 1.983 RESID 63 (R): CA 59.257 59.257 58.981 0.276 RESID 63 (R): CB 29.697 29.697 30.035 -0.338 RESID 63 (R): H 8.665 8.665 8.743 -0.078 RESID 64 (K): N 122.759 122.759 119.536 3.223 RESID 64 (K): HA 4.019 4.019 4.080 -0.061 RESID 64 (K): C 177.595 177.595 177.057 0.538 RESID 64 (K): CA 58.651 58.651 58.355 0.297 RESID 64 (K): CB 31.510 31.510 32.160 -0.650 RESID 64 (K): H 8.690 8.690 7.694 0.996 RESID 65 (N): N 115.681 115.681 115.377 0.304 RESID 65 (N): HA 4.532 4.532 4.729 -0.197 RESID 65 (N): C 173.405 173.405 174.884 -1.479 RESID 65 (N): CA 53.685 53.685 51.932 1.753 RESID 65 (N): CB 39.038 39.038 38.714 0.324 RESID 65 (N): H 7.246 7.246 7.636 -0.390 RESID 66 (G): N 105.186 105.186 105.561 -0.375 RESID 66 (G): C 173.869 173.869 173.760 0.109 RESID 66 (G): CA 45.539 45.539 44.959 0.581 RESID 66 (G): H 7.603 7.603 7.698 -0.095 RESID 67 (Y): N 119.699 119.699 121.247 -1.548 RESID 67 (Y): HA 4.542 4.542 4.416 0.126 RESID 67 (Y): C 175.838 175.838 176.011 -0.173 RESID 67 (Y): CA 57.858 57.858 58.167 -0.309 RESID 67 (Y): CB 38.564 38.564 38.171 0.393 RESID 67 (Y): H 8.248 8.248 8.222 0.026 RESID 68 (R): N 125.588 125.588 126.985 -1.397 RESID 68 (R): HA 4.389 4.389 4.398 -0.009 RESID 68 (R): C 174.479 174.479 175.104 -0.625 RESID 68 (R): CA 55.649 55.649 55.735 -0.086 RESID 68 (R): CB 28.357 28.357 28.494 -0.137 RESID 68 (R): H 8.550 8.550 8.955 -0.405 RESID 69 (L): N 122.034 122.034 121.208 0.826 RESID 69 (L): HA 4.711 4.711 4.547 0.164 RESID 69 (L): C 175.630 175.630 176.280 -0.650 RESID 69 (L): CA 53.367 53.367 53.743 -0.376 RESID 69 (L): CB 44.286 44.286 44.330 -0.044 RESID 69 (L): H 7.421 7.421 8.027 -0.606 RESID 70 (T): N 109.789 109.789 116.710 -6.921 RESID 70 (T): HA 4.721 4.721 4.604 0.117 RESID 70 (T): C 174.636 174.636 174.553 0.083 RESID 70 (T): CA 59.377 59.377 61.442 -2.065 RESID 70 (T): CB 72.180 72.180 70.141 2.039 RESID 70 (T): H 8.163 8.163 8.998 -0.835 RESID 71 (L): N 122.563 122.563 126.894 -4.331 RESID 71 (L): HA 3.885 3.885 3.995 -0.110 RESID 71 (L): C 178.632 178.632 178.089 0.543 RESID 71 (L): CA 58.196 58.196 58.000 0.196 RESID 71 (L): CB 41.940 41.940 42.372 -0.432 RESID 71 (L): H 8.825 8.825 8.799 0.026 RESID 72 (R): N 115.949 115.949 118.153 -2.204 RESID 72 (R): HA 3.876 3.876 4.198 -0.322 RESID 72 (R): C 178.893 178.893 178.273 0.620 RESID 72 (R): CA 59.147 59.147 59.136 0.011 RESID 72 (R): CB 29.631 29.631 29.899 -0.268 RESID 72 (R): H 8.244 8.244 8.611 -0.367 RESID 73 (E): N 117.665 117.665 119.885 -2.220 RESID 73 (E): HA 3.951 3.951 4.028 -0.077 RESID 73 (E): C 178.762 178.762 179.021 -0.259 RESID 73 (E): CA 59.092 59.092 59.285 -0.193 RESID 73 (E): CB 29.739 29.739 29.314 0.425 RESID 73 (E): H 7.461 7.461 7.549 -0.088 RESID 74 (L): N 117.724 117.724 118.777 -1.053 RESID 74 (L): HA 3.898 3.898 4.285 -0.387 RESID 74 (L): C 179.355 179.355 179.549 -0.194 RESID 74 (L): CA 57.469 57.469 57.530 -0.061 RESID 74 (L): CB 41.619 41.619 41.421 0.198 RESID 74 (L): H 7.413 7.413 7.421 -0.008 RESID 75 (Y): N 114.976 114.976 116.433 -1.457 RESID 75 (Y): HA 4.054 4.054 4.468 -0.414 RESID 75 (Y): C 176.656 176.656 177.202 -0.546 RESID 75 (Y): CA 60.638 60.638 59.512 1.126 RESID 75 (Y): CB 39.688 39.688 37.983 1.705 RESID 75 (Y): H 8.086 8.086 7.611 0.475 RESID 76 (A): N 119.116 119.116 121.072 -1.956 RESID 76 (A): HA 4.052 4.052 4.439 -0.387 RESID 76 (A): C 178.156 178.156 177.076 1.080 RESID 76 (A): CA 54.468 54.468 52.941 1.527 RESID 76 (A): CB 18.535 18.535 20.039 -1.504 RESID 76 (A): H 7.776 7.776 7.560 0.216 RESID 77 (A): N 116.862 116.862 121.466 -4.604 RESID 77 (A): C 173.737 173.737 174.499 -0.762 RESID 77 (A): CA 49.713 49.713 49.562 0.152 RESID 77 (A): CB 19.226 19.226 19.683 -0.457 RESID 77 (A): H 6.706 6.706 7.961 -1.255 RESID 78 (P): HA 5.018 5.018 5.031 -0.013 RESID 78 (P): CA 61.523 61.523 62.450 -0.927 RESID 78 (P): CB 28.845 28.845 30.459 -1.614 RESID 79 (T): N 111.947 111.947 113.106 -1.159 RESID 79 (T): HA 4.396 4.396 4.675 -0.279 RESID 79 (T): C 173.000 173.000 174.691 -1.691 RESID 79 (T): CA 58.059 58.059 59.721 -1.663 RESID 79 (T): CB 72.247 72.247 72.357 -0.110 RESID 79 (T): H 7.664 7.664 7.128 0.536 RESID 80 (L): N 123.227 123.227 125.512 -2.285 RESID 80 (L): HA 3.747 3.747 3.800 -0.053 RESID 80 (L): C 179.028 179.028 177.997 1.031 RESID 80 (L): CA 58.209 58.209 58.697 -0.488 RESID 80 (L): CB 41.579 41.579 41.564 0.015 RESID 80 (L): H 9.609 9.609 8.382 1.227 RESID 81 (A): N 119.663 119.663 121.118 -1.455 RESID 81 (A): HA 4.141 4.141 4.046 0.095 RESID 81 (A): C 181.038 181.038 179.279 1.759 RESID 81 (A): CA 54.876 54.876 55.098 -0.222 RESID 81 (A): CB 18.428 18.428 18.181 0.247 RESID 81 (A): H 8.831 8.831 8.138 0.693 RESID 82 (A): N 122.181 122.181 120.891 1.290 RESID 82 (A): HA 4.225 4.225 4.213 0.012 RESID 82 (A): C 181.868 181.868 179.601 2.267 RESID 82 (A): CA 54.808 54.808 54.237 0.571 RESID 82 (A): CB 19.088 19.088 18.642 0.446 RESID 82 (A): H 8.272 8.272 7.469 0.803 RESID 83 (W): N 123.399 123.399 119.378 4.021 RESID 83 (W): HA 4.543 4.543 4.293 0.250 RESID 83 (W): C 178.633 178.633 178.704 -0.071 RESID 83 (W): CA 59.562 59.562 59.090 0.472 RESID 83 (W): CB 28.301 28.301 28.447 -0.146 RESID 83 (W): H 9.378 9.378 8.271 1.107 RESID 84 (N): N 118.250 118.250 117.917 0.333 RESID 84 (N): HA 4.616 4.616 4.164 0.452 RESID 84 (N): C 177.231 177.231 177.621 -0.390 RESID 84 (N): CA 57.096 57.096 56.510 0.586 RESID 84 (N): CB 39.229 39.229 37.635 1.594 RESID 84 (N): H 9.136 9.136 8.789 0.347 RESID 85 (Q): N 116.261 116.261 119.946 -3.685 RESID 85 (Q): HA 4.011 4.011 4.038 -0.027 RESID 85 (Q): C 179.455 179.455 178.544 0.911 RESID 85 (Q): CA 58.748 58.748 59.050 -0.302 RESID 85 (Q): CB 27.840 27.840 28.668 -0.828 RESID 85 (Q): H 7.511 7.511 7.398 0.113 RESID 86 (L): N 121.554 121.554 118.886 2.668 RESID 86 (L): HA 4.041 4.041 3.925 0.116 RESID 86 (L): C 179.171 179.171 179.311 -0.140 RESID 86 (L): CA 57.804 57.804 57.701 0.103 RESID 86 (L): CB 41.915 41.915 41.532 0.383 RESID 86 (L): H 8.172 8.172 8.292 -0.120 RESID 87 (M): N 117.874 117.874 117.720 0.154 RESID 87 (M): HA 3.752 3.752 4.075 -0.323 RESID 87 (M): C 178.221 178.221 178.932 -0.711 RESID 87 (M): CA 59.481 59.481 58.920 0.561 RESID 87 (M): CB 34.875 34.875 32.800 2.075 RESID 87 (M): H 8.197 8.197 7.668 0.529 RESID 88 (L): N 117.598 117.598 122.153 -4.555 RESID 88 (L): HA 4.054 4.054 4.643 -0.589 RESID 88 (L): C 179.237 179.237 178.634 0.603 RESID 88 (L): CA 57.076 57.076 57.108 -0.032 RESID 88 (L): CB 42.395 42.395 42.259 0.136 RESID 88 (L): H 7.902 7.902 8.148 -0.246 RESID 89 (S): N 113.195 113.195 113.681 -0.486 RESID 89 (S): HA 4.038 4.038 4.314 -0.276 RESID 89 (S): C 175.090 175.090 175.826 -0.736 RESID 89 (S): CA 59.901 59.901 60.685 -0.784 RESID 89 (S): CB 63.834 63.834 62.649 1.185 RESID 89 (S): H 7.958 7.958 8.419 -0.461 RESID 90 (R): N 122.031 122.031 120.728 1.303 RESID 90 (R): HA 4.701 4.701 4.149 0.552 RESID 90 (R): C 175.695 175.695 176.267 -0.572 RESID 90 (R): CA 53.905 53.905 57.398 -3.493 RESID 90 (R): CB 29.631 29.631 30.598 -0.967 RESID 90 (R): H 7.923 7.923 7.409 0.514 RESID 91 (S): N 117.191 117.191 113.521 3.670 RESID 91 (S): C 172.914 172.914 171.876 1.038 RESID 91 (S): CA 57.104 57.104 56.211 0.893 RESID 91 (S): CB 63.437 63.437 64.740 -1.303 RESID 91 (S): H 7.752 7.752 7.921 -0.169 RESID 92 (P): HA 4.420 4.420 4.864 -0.444 RESID 92 (P): CA 63.414 63.414 62.234 1.180 RESID 92 (P): CB 31.895 31.895 33.064 -1.169 N HA C CA CB H RESID 16 (R): 3.932 0.512 -1.545 -1.461 1.893 -0.123 RESID 17 (H): -1.846 0.149 -0.969 -0.827 0.473 0.229 RESID 18 (A): 1.130 -0.031 1.835 0.036 0.683 0.396 RESID 19 (A): 1.860 0.116 0.937 0.110 -0.261 0.766 RESID 20 (D): 0.990 0.229 -0.573 0.649 -0.348 -0.222 RESID 21 (Y): -1.002 -0.118 -0.931 -0.086 0.231 1.065 RESID 22 (Q): -0.120 -0.101 -0.003 -0.465 -0.629 0.039 RESID 23 (Q): 0.163 0.053 -1.117 0.303 0.892 0.254 RESID 24 (L): 0.596 0.263 -1.038 0.624 0.360 0.389 RESID 25 (R): -2.354 -0.096 -0.770 0.328 0.107 -0.194 RESID 26 (E): -1.809 -0.173 0.199 0.420 0.472 0.390 RESID 27 (R): -1.171 -0.062 0.634 1.196 0.088 0.662 RESID 28 (L): 0.876 0.122 -0.062 0.498 0.992 0.314 RESID 29 (I): -1.418 -0.155 0.027 0.295 0.285 -0.047 RESID 30 (Q): -1.638 0.121 0.159 -0.353 0.201 -0.352 RESID 31 (E): -1.964 -0.107 0.042 0.221 0.815 0.376 RESID 32 (L): 0.173 -0.029 -0.702 -0.474 -0.440 -0.111 RESID 33 (N): 0.935 0.047 -0.169 -0.183 -0.333 0.016 RESID 34 (L): -0.267 0.028 1.203 -0.575 -0.729 -0.920 RESID 35 (T): 3.424 -0.046 1.128 1.145 -1.339 0.041 RESID 36 (P): ----- -0.176 ----- 0.615 -0.265 ----- RESID 37 (Q): -0.373 -0.198 0.115 1.205 0.078 -0.363 RESID 38 (Q): -0.517 -0.245 -1.129 0.239 0.101 -0.186 RESID 39 (L): -2.112 0.056 -1.185 -0.059 0.914 -0.729 RESID 40 (H): 0.391 0.236 0.510 -1.410 0.681 0.261 RESID 41 (E): ----- -0.007 ----- ----- ----- ----- RESID 42 (E): -5.404 0.244 0.124 -1.126 -0.078 0.441 RESID 43 (S): 2.224 -0.293 0.086 1.447 -1.166 -0.589 RESID 44 (N): 1.857 -0.435 0.420 0.339 0.012 0.130 RESID 45 (L): 2.838 -0.335 -0.375 -0.131 0.297 0.494 RESID 46 (I): -0.495 0.158 1.971 -1.286 -1.222 -0.568 RESID 47 (Q): 1.652 -0.189 1.150 -0.013 -0.843 0.052 RESID 48 (A): -1.237 -0.300 -0.653 0.384 -1.246 -0.278 RESID 49 (G): -2.559 ----- 0.575 -0.128 ----- -0.190 RESID 50 (L): -1.616 -0.204 -2.833 0.942 -1.073 0.261 RESID 54 (R): 0.175 0.151 1.543 -0.080 -0.013 -0.675 RESID 55 (L): 1.136 -0.191 0.061 1.206 -0.482 1.333 RESID 56 (M): -0.651 0.224 0.038 -1.016 -0.676 -0.194 RESID 57 (R): 1.244 0.116 1.859 -0.049 -0.230 -0.702 RESID 58 (W): 1.218 0.053 -0.545 1.873 -1.089 0.710 RESID 59 (L): 0.365 0.035 0.235 1.105 -0.203 0.208 RESID 60 (H): -2.112 0.146 0.309 -0.888 -0.161 -0.625 RESID 61 (W): 1.314 -0.149 0.949 1.051 -0.314 0.128 RESID 62 (F): 2.038 0.317 0.426 1.605 0.340 0.671 RESID 63 (R): -0.089 -0.113 1.983 0.276 -0.338 -0.078 RESID 64 (K): 3.223 -0.061 0.538 0.297 -0.650 0.996 RESID 65 (N): 0.304 -0.197 -1.479 1.753 0.324 -0.390 RESID 66 (G): -0.375 ----- 0.109 0.581 ----- -0.095 RESID 67 (Y): -1.548 0.126 -0.173 -0.309 0.393 0.026 RESID 68 (R): -1.397 -0.009 -0.625 -0.086 -0.137 -0.405 RESID 69 (L): 0.826 0.164 -0.650 -0.376 -0.044 -0.606 RESID 70 (T): -6.921 0.117 0.083 -2.065 2.039 -0.835 RESID 71 (L): -4.331 -0.110 0.543 0.196 -0.432 0.026 RESID 72 (R): -2.204 -0.322 0.620 0.011 -0.268 -0.367 RESID 73 (E): -2.220 -0.077 -0.259 -0.193 0.425 -0.088 RESID 74 (L): -1.053 -0.387 -0.194 -0.061 0.198 -0.008 RESID 75 (Y): -1.457 -0.414 -0.546 1.126 1.705 0.475 RESID 76 (A): -1.956 -0.387 1.080 1.527 -1.504 0.216 RESID 77 (A): -4.604 ----- -0.762 0.152 -0.457 -1.255 RESID 78 (P): ----- -0.013 ----- -0.927 -1.614 ----- RESID 79 (T): -1.159 -0.279 -1.691 -1.663 -0.110 0.536 RESID 80 (L): -2.285 -0.053 1.031 -0.488 0.015 1.227 RESID 81 (A): -1.455 0.095 1.759 -0.222 0.247 0.693 RESID 82 (A): 1.290 0.012 2.267 0.571 0.446 0.803 RESID 83 (W): 4.021 0.250 -0.071 0.472 -0.146 1.107 RESID 84 (N): 0.333 0.452 -0.390 0.586 1.594 0.347 RESID 85 (Q): -3.685 -0.027 0.911 -0.302 -0.828 0.113 RESID 86 (L): 2.668 0.116 -0.140 0.103 0.383 -0.120 RESID 87 (M): 0.154 -0.323 -0.711 0.561 2.075 0.529 RESID 88 (L): -4.555 -0.589 0.603 -0.032 0.136 -0.246 RESID 89 (S): -0.486 -0.276 -0.736 -0.784 1.185 -0.461 RESID 90 (R): 1.303 0.552 -0.572 -3.493 -0.967 0.514 RESID 91 (S): 3.670 ----- 1.038 0.893 -1.303 -0.169 RESID 92 (P): ----- -0.444 ----- 1.180 -1.169 ----- DATA CS_STAT_INFO N RMS: 2.198 ppm Count: 71 Average Difference: 0.323 +/- 2.189 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 75 Average Difference: 0.015 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.970 ppm Count: 71 Average Difference: -0.066 +/- 0.975 ppm DATA CS_STAT_INFO CA RMS: 0.932 ppm Count: 74 Average Difference: -0.067 +/- 0.936 ppm DATA CS_STAT_INFO CB RMS: 0.812 ppm Count: 72 Average Difference: 0.035 +/- 0.817 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 71 Average Difference: -0.071 +/- 0.527 ppm