For BMRB entry 19002: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 12 (R): N 121.400 121.400 121.983 -0.583 RESID 12 (R): HA 4.640 4.640 4.624 0.016 RESID 12 (R): C 174.242 174.242 173.845 0.397 RESID 12 (R): CA 53.900 53.900 54.155 -0.255 RESID 12 (R): CB 30.400 30.400 31.030 -0.630 RESID 12 (R): H 8.140 8.140 8.380 -0.240 RESID 13 (P): HA 4.457 4.457 4.541 -0.084 RESID 13 (P): C 177.524 177.524 176.213 1.311 RESID 13 (P): CA 63.259 63.259 62.678 0.581 RESID 13 (P): CB 32.067 32.067 30.239 1.828 RESID 14 (G): N 109.192 109.192 110.058 -0.866 RESID 14 (G): C 174.227 174.227 175.071 -0.844 RESID 14 (G): CA 45.497 45.497 44.570 0.927 RESID 14 (G): H 8.467 8.467 8.059 0.408 RESID 15 (V): N 119.157 119.157 122.152 -2.995 RESID 15 (V): HA 4.081 4.081 3.940 0.141 RESID 15 (V): C 175.986 175.986 175.634 0.352 RESID 15 (V): CA 62.529 62.529 64.323 -1.794 RESID 15 (V): CB 32.491 32.491 32.241 0.250 RESID 15 (V): H 7.837 7.837 8.038 -0.201 RESID 16 (F): N 123.110 123.110 119.581 3.529 RESID 16 (F): HA 4.614 4.614 4.669 -0.055 RESID 16 (F): C 175.804 175.804 174.185 1.619 RESID 16 (F): CA 58.398 58.398 57.224 1.174 RESID 16 (F): CB 39.475 39.475 40.859 -1.384 RESID 16 (F): H 8.265 8.265 7.767 0.498 RESID 17 (R): N 122.074 122.074 125.542 -3.468 RESID 17 (R): HA 4.323 4.323 4.461 -0.138 RESID 17 (R): C 176.452 176.452 174.927 1.525 RESID 17 (R): CA 56.710 56.710 55.039 1.671 RESID 17 (R): CB 30.937 30.937 31.298 -0.361 RESID 17 (R): H 8.155 8.155 8.153 0.002 RESID 18 (T): N 114.223 114.223 109.137 5.086 RESID 18 (T): HA 4.231 4.231 4.119 0.112 RESID 18 (T): C 174.348 174.348 175.243 -0.895 RESID 18 (T): CA 62.410 62.410 61.967 0.443 RESID 18 (T): CB 69.509 69.509 71.341 -1.832 RESID 18 (T): H 8.015 8.015 7.752 0.263 RESID 19 (R): N 120.957 120.957 123.239 -2.282 RESID 19 (R): HA 4.323 4.323 3.972 0.351 RESID 19 (R): C 175.986 175.986 175.209 0.777 RESID 19 (R): CA 56.093 56.093 57.948 -1.855 RESID 19 (R): CB 30.480 30.480 29.380 1.100 RESID 19 (R): H 8.080 8.080 8.427 -0.347 RESID 20 (G): N 107.963 107.963 107.042 0.921 RESID 20 (G): C 173.802 173.802 172.841 0.961 RESID 20 (G): CA 45.273 45.273 44.831 0.442 RESID 20 (G): H 8.241 8.241 8.120 0.121 RESID 21 (L): N 121.181 121.181 122.595 -1.414 RESID 21 (L): HA 4.770 4.770 4.615 0.155 RESID 21 (L): C 178.414 178.414 176.903 1.511 RESID 21 (L): CA 54.677 54.677 54.301 0.376 RESID 21 (L): CB 43.142 43.142 43.118 0.024 RESID 21 (L): H 7.967 7.967 7.996 -0.029 RESID 22 (T): N 114.494 114.494 117.281 -2.787 RESID 22 (T): HA 4.558 4.558 4.416 0.142 RESID 22 (T): C 175.359 175.359 175.219 0.140 RESID 22 (T): CA 61.316 61.316 60.629 0.688 RESID 22 (T): CB 71.015 71.015 70.361 0.654 RESID 22 (T): H 9.075 9.075 8.167 0.908 RESID 23 (D): N 121.204 121.204 120.564 0.640 RESID 23 (D): HA 4.485 4.485 4.299 0.186 RESID 23 (D): C 178.697 178.697 178.245 0.452 RESID 23 (D): CA 58.315 58.315 58.110 0.205 RESID 23 (D): CB 39.931 39.931 40.878 -0.947 RESID 23 (D): H 8.943 8.943 8.794 0.149 RESID 24 (E): N 119.241 119.241 118.480 0.761 RESID 24 (E): HA 4.199 4.199 4.091 0.108 RESID 24 (E): C 179.911 179.911 179.250 0.661 RESID 24 (E): CA 59.973 59.973 59.629 0.344 RESID 24 (E): CB 29.306 29.306 29.511 -0.205 RESID 24 (E): H 8.741 8.741 8.663 0.078 RESID 25 (E): N 121.151 121.151 119.718 1.433 RESID 25 (E): HA 4.200 4.200 4.251 -0.051 RESID 25 (E): C 178.394 178.394 179.193 -0.799 RESID 25 (E): CA 59.178 59.178 58.474 0.704 RESID 25 (E): CB 30.873 30.873 29.371 1.502 RESID 25 (E): H 7.801 7.801 7.829 -0.028 RESID 26 (Y): N 120.692 120.692 121.461 -0.769 RESID 26 (Y): HA 4.184 4.184 4.229 -0.045 RESID 26 (Y): C 177.483 177.483 177.560 -0.077 RESID 26 (Y): CA 61.924 61.924 61.418 0.506 RESID 26 (Y): CB 37.837 37.837 38.823 -0.986 RESID 26 (Y): H 8.897 8.897 8.769 0.128 RESID 27 (D): N 118.898 118.898 119.666 -0.768 RESID 27 (D): HA 4.338 4.338 4.258 0.080 RESID 27 (D): C 178.535 178.535 178.045 0.490 RESID 27 (D): CA 57.864 57.864 57.946 -0.082 RESID 27 (D): CB 40.797 40.797 40.879 -0.082 RESID 27 (D): H 8.135 8.135 8.626 -0.491 RESID 28 (E): N 121.020 121.020 120.766 0.254 RESID 28 (E): HA 4.101 4.101 4.072 0.029 RESID 28 (E): C 178.394 178.394 178.526 -0.132 RESID 28 (E): CA 59.450 59.450 59.275 0.175 RESID 28 (E): CB 29.231 29.231 29.453 -0.222 RESID 28 (E): H 7.655 7.655 8.210 -0.555 RESID 29 (F): N 121.567 121.567 120.562 1.005 RESID 29 (F): HA 3.765 3.765 4.027 -0.262 RESID 29 (F): C 176.169 176.169 177.166 -0.997 RESID 29 (F): CA 61.371 61.371 60.596 0.775 RESID 29 (F): CB 37.588 37.588 38.419 -0.831 RESID 29 (F): H 8.471 8.471 8.145 0.326 RESID 30 (K): N 118.916 118.916 119.530 -0.614 RESID 30 (K): HA 3.137 3.137 3.338 -0.201 RESID 30 (K): C 179.445 179.445 178.811 0.634 RESID 30 (K): CA 60.346 60.346 59.835 0.511 RESID 30 (K): CB 31.992 31.992 31.929 0.063 RESID 30 (K): H 8.287 8.287 8.273 0.014 RESID 31 (K): N 120.113 120.113 119.567 0.546 RESID 31 (K): HA 4.018 4.018 3.875 0.143 RESID 31 (K): C 179.918 179.918 179.284 0.634 RESID 31 (K): CA 59.700 59.700 59.730 -0.030 RESID 31 (K): CB 32.300 32.300 32.254 0.046 RESID 31 (K): H 7.690 7.690 8.235 -0.545 RESID 32 (R): N 121.200 121.200 118.259 2.941 RESID 32 (R): HA 3.893 3.893 3.891 0.002 RESID 32 (R): C 178.990 178.990 178.715 0.275 RESID 32 (R): CA 59.452 59.452 59.204 0.248 RESID 32 (R): CB 31.284 31.284 30.107 1.177 RESID 32 (R): H 8.299 8.299 8.423 -0.124 RESID 33 (R): N 120.223 120.223 120.550 -0.327 RESID 33 (R): HA 3.698 3.698 4.055 -0.357 RESID 33 (R): C 178.697 178.697 177.806 0.891 RESID 33 (R): CA 59.607 59.607 59.239 0.368 RESID 33 (R): CB 29.570 29.570 29.843 -0.273 RESID 33 (R): H 8.704 8.704 8.325 0.379 RESID 34 (E): N 119.860 119.860 119.663 0.197 RESID 34 (E): HA 4.046 4.046 3.972 0.074 RESID 34 (E): C 179.850 179.850 179.097 0.753 RESID 34 (E): CA 59.210 59.210 59.328 -0.118 RESID 34 (E): CB 29.380 29.380 29.243 0.137 RESID 34 (E): H 7.941 7.941 8.497 -0.556 RESID 35 (S): N 115.261 115.261 115.648 -0.387 RESID 35 (S): HA 4.378 4.378 4.193 0.185 RESID 35 (S): C 175.339 175.339 175.878 -0.539 RESID 35 (S): CA 60.068 60.068 60.660 -0.591 RESID 35 (S): CB 63.321 63.321 63.066 0.255 RESID 35 (S): H 7.813 7.813 7.966 -0.153 RESID 36 (R): N 119.557 119.557 119.837 -0.280 RESID 36 (R): HA 4.439 4.439 4.452 -0.013 RESID 36 (R): C 177.524 177.524 175.715 1.809 RESID 36 (R): CA 55.794 55.794 54.749 1.045 RESID 36 (R): CB 30.276 30.276 30.138 0.138 RESID 36 (R): H 7.459 7.459 7.112 0.347 RESID 37 (G): N 109.722 109.722 107.014 2.708 RESID 37 (G): C 175.117 175.117 175.322 -0.205 RESID 37 (G): CA 46.691 46.691 45.639 1.052 RESID 37 (G): H 7.981 7.981 8.015 -0.034 RESID 38 (G): N 104.904 104.904 106.551 -1.647 RESID 38 (G): C 174.489 174.489 175.243 -0.754 RESID 38 (G): CA 45.012 45.012 44.874 0.138 RESID 38 (G): H 8.271 8.271 8.650 -0.379 RESID 39 (K): N 122.169 122.169 123.212 -1.043 RESID 39 (K): HA 4.515 4.515 4.414 0.101 RESID 39 (K): C 174.995 174.995 175.101 -0.106 RESID 39 (K): CA 55.622 55.622 55.728 -0.106 RESID 39 (K): CB 30.846 30.846 31.599 -0.753 RESID 39 (K): H 7.471 7.471 7.689 -0.218 RESID 40 (Y): N 123.749 123.749 122.745 1.004 RESID 40 (Y): HA 4.893 4.893 4.741 0.152 RESID 40 (Y): C 173.883 173.883 173.806 0.077 RESID 40 (Y): CA 58.629 58.629 56.971 1.658 RESID 40 (Y): CB 40.871 40.871 40.362 0.509 RESID 40 (Y): H 7.687 7.687 8.117 -0.430 RESID 41 (S): N 124.561 124.561 122.800 1.761 RESID 41 (S): HA 5.061 5.061 4.790 0.271 RESID 41 (S): C 175.258 175.258 175.051 0.207 RESID 41 (S): CA 56.913 56.913 57.117 -0.204 RESID 41 (S): CB 67.136 67.136 64.405 2.731 RESID 41 (S): H 9.246 9.246 8.828 0.418 RESID 42 (I): N 122.298 122.298 121.821 0.477 RESID 42 (I): HA 3.384 3.384 3.133 0.251 RESID 42 (I): C 176.573 176.573 176.592 -0.019 RESID 42 (I): CA 63.317 63.317 64.407 -1.090 RESID 42 (I): CB 37.290 37.290 37.710 -0.420 RESID 42 (I): H 8.848 8.848 8.828 0.020 RESID 43 (D): N 118.987 118.987 118.185 0.802 RESID 43 (D): HA 4.317 4.317 4.201 0.116 RESID 43 (D): C 178.940 178.940 177.867 1.073 RESID 43 (D): CA 57.809 57.809 57.796 0.013 RESID 43 (D): CB 40.722 40.722 40.156 0.566 RESID 43 (D): H 7.673 7.673 8.416 -0.743 RESID 44 (D): N 121.961 121.961 119.598 2.363 RESID 44 (D): HA 4.259 4.259 4.281 -0.022 RESID 44 (D): C 177.564 177.564 178.185 -0.621 RESID 44 (D): CA 57.624 57.624 57.376 0.248 RESID 44 (D): CB 41.244 41.244 40.369 0.875 RESID 44 (D): H 7.610 7.610 7.454 0.156 RESID 45 (Y): N 121.352 121.352 122.023 -0.671 RESID 45 (Y): HA 4.676 4.676 4.399 0.277 RESID 45 (Y): C 177.362 177.362 177.779 -0.417 RESID 45 (Y): CA 60.703 60.703 61.147 -0.444 RESID 45 (Y): CB 38.747 38.747 38.757 -0.010 RESID 45 (Y): H 7.750 7.750 7.392 0.358 RESID 46 (L): N 118.650 118.650 118.844 -0.194 RESID 46 (L): HA 3.697 3.697 3.723 -0.026 RESID 46 (L): C 179.850 179.850 178.861 0.989 RESID 46 (L): CA 57.807 57.807 57.452 0.355 RESID 46 (L): CB 41.205 41.205 41.305 -0.100 RESID 46 (L): H 8.544 8.544 8.831 -0.287 RESID 47 (A): N 121.991 121.991 121.745 0.246 RESID 47 (A): HA 4.190 4.190 3.872 0.318 RESID 47 (A): C 180.457 180.457 178.568 1.889 RESID 47 (A): CA 55.048 55.048 55.152 -0.104 RESID 47 (A): CB 18.337 18.337 18.354 -0.017 RESID 47 (A): H 7.716 7.716 8.159 -0.443 RESID 48 (D): N 120.788 120.788 117.255 3.533 RESID 48 (D): HA 4.505 4.505 4.450 0.055 RESID 48 (D): C 178.596 178.596 178.151 0.445 RESID 48 (D): CA 57.361 57.361 56.039 1.322 RESID 48 (D): CB 40.076 40.076 41.271 -1.195 RESID 48 (D): H 8.316 8.316 7.611 0.705 RESID 49 (R): N 120.274 120.274 120.588 -0.314 RESID 49 (R): HA 3.952 3.952 3.765 0.187 RESID 49 (R): C 178.454 178.454 177.953 0.501 RESID 49 (R): CA 58.133 58.133 59.055 -0.922 RESID 49 (R): CB 29.231 29.231 29.962 -0.731 RESID 49 (R): H 8.459 8.459 8.261 0.198 RESID 50 (E): N 118.834 118.834 117.243 1.591 RESID 50 (E): HA 4.101 4.101 4.056 0.045 RESID 50 (E): C 178.353 178.353 178.327 0.026 RESID 50 (E): CA 58.928 58.928 58.716 0.212 RESID 50 (E): CB 29.530 29.530 28.869 0.661 RESID 50 (E): H 7.734 7.734 7.922 -0.188 RESID 51 (R): N 119.239 119.239 118.251 0.988 RESID 51 (R): HA 4.240 4.240 4.364 -0.124 RESID 51 (R): C 178.370 178.370 178.338 0.032 RESID 51 (R): CA 58.105 58.105 57.590 0.515 RESID 51 (R): CB 30.649 30.649 30.060 0.589 RESID 51 (R): H 7.694 7.694 7.394 0.300 RESID 52 (E): N 119.667 119.667 120.202 -0.535 RESID 52 (E): HA 4.099 4.099 4.000 0.099 RESID 52 (E): C 178.370 178.370 179.124 -0.754 RESID 52 (E): CA 58.538 58.538 59.339 -0.801 RESID 52 (E): CB 29.661 29.661 29.154 0.507 RESID 52 (E): H 8.299 8.299 8.505 -0.206 RESID 53 (E): N 119.152 119.152 117.470 1.682 RESID 53 (E): HA 4.210 4.210 4.084 0.126 RESID 53 (E): C 177.740 177.740 178.716 -0.976 RESID 53 (E): CA 58.172 58.172 58.571 -0.399 RESID 53 (E): CB 29.530 29.530 29.499 0.031 RESID 53 (E): H 8.098 8.098 8.030 0.068 RESID 54 (E): N 120.097 120.097 119.515 0.582 RESID 54 (E): HA 4.212 4.212 4.157 0.055 RESID 54 (E): C 177.443 177.443 178.714 -1.271 RESID 54 (E): CA 58.081 58.081 58.457 -0.376 RESID 54 (E): CB 29.788 29.788 29.417 0.371 RESID 54 (E): H 7.968 7.968 7.578 0.390 RESID 55 (L): N 120.563 120.563 118.819 1.744 RESID 55 (L): HA 4.288 4.288 4.335 -0.047 RESID 55 (L): C 177.735 177.735 177.685 0.050 RESID 55 (L): CA 56.070 56.070 55.441 0.629 RESID 55 (L): CB 42.062 42.062 42.128 -0.066 RESID 55 (L): H 7.905 7.905 8.138 -0.233 RESID 56 (L): N 121.250 121.250 118.689 2.561 RESID 56 (L): HA 4.312 4.312 4.294 0.018 RESID 56 (L): C 177.726 177.726 176.772 0.954 RESID 56 (L): CA 55.979 55.979 56.153 -0.174 RESID 56 (L): CB 42.635 42.635 42.790 -0.155 RESID 56 (L): H 7.859 7.859 7.460 0.399 RESID 57 (E): N 120.632 120.632 116.904 3.728 RESID 57 (E): HA 4.283 4.283 4.523 -0.240 RESID 57 (E): C 176.553 176.553 174.547 2.006 RESID 57 (E): CA 57.076 57.076 54.951 2.125 RESID 57 (E): CB 30.052 30.052 32.516 -2.464 RESID 57 (E): H 8.153 8.153 7.414 0.739 RESID 58 (R): N 121.282 121.282 119.113 2.169 RESID 58 (R): HA 4.372 4.372 4.004 0.368 RESID 58 (R): C 176.169 176.169 176.329 -0.160 RESID 58 (R): CA 56.344 56.344 57.093 -0.749 RESID 58 (R): CB 31.102 31.102 29.918 1.184 RESID 58 (R): H 8.146 8.146 8.651 -0.505 RESID 59 (D): N 121.619 121.619 116.135 5.484 RESID 59 (D): HA 4.639 4.639 4.457 0.182 RESID 59 (D): C 176.553 176.553 177.155 -0.602 RESID 59 (D): CA 54.768 54.768 57.483 -2.715 RESID 59 (D): CB 41.256 41.256 39.991 1.265 RESID 59 (D): H 8.386 8.386 8.895 -0.509 RESID 60 (E): N 121.214 121.214 119.954 1.260 RESID 60 (E): HA 4.273 4.273 4.229 0.044 RESID 60 (E): C 176.876 176.876 177.571 -0.695 RESID 60 (E): CA 57.361 57.361 57.892 -0.530 RESID 60 (E): CB 30.425 30.425 29.186 1.240 RESID 60 (E): H 8.372 8.372 8.235 0.137 RESID 61 (E): N 121.077 121.077 117.745 3.332 RESID 61 (E): HA 4.210 4.210 4.297 -0.087 RESID 61 (E): C 176.832 176.832 175.549 1.283 RESID 61 (E): CA 57.734 57.734 56.048 1.686 RESID 61 (E): CB 30.425 30.425 28.655 1.770 RESID 61 (E): H 8.384 8.384 8.240 0.144 RESID 62 (E): N 121.155 121.155 118.858 2.297 RESID 62 (E): HA 4.249 4.249 4.109 0.140 RESID 62 (E): C 176.432 176.432 175.146 1.286 RESID 62 (E): CA 57.137 57.137 57.223 -0.086 RESID 62 (E): CB 30.425 30.425 29.165 1.260 RESID 62 (E): H 8.300 8.300 7.882 0.418 RESID 63 (A): N 124.607 124.607 123.250 1.357 RESID 63 (A): HA 4.293 4.293 4.106 0.187 RESID 63 (A): C 177.483 177.483 176.274 1.209 RESID 63 (A): CA 52.915 52.915 53.541 -0.626 RESID 63 (A): CB 19.070 19.070 17.824 1.246 RESID 63 (A): H 8.178 8.178 8.882 -0.704 RESID 64 (I): N 118.941 118.941 116.701 2.240 RESID 64 (I): HA 4.076 4.076 4.173 -0.097 RESID 64 (I): C 176.047 176.047 177.010 -0.963 RESID 64 (I): CA 61.342 61.342 61.964 -0.622 RESID 64 (I): CB 38.700 38.700 40.136 -1.436 RESID 64 (I): H 7.872 7.872 8.016 -0.144 RESID 65 (F): N 122.809 122.809 120.253 2.556 RESID 65 (F): HA 4.615 4.615 4.598 0.017 RESID 65 (F): C 176.270 176.270 175.697 0.573 RESID 65 (F): CA 57.807 57.807 56.754 1.053 RESID 65 (F): CB 39.827 39.827 36.395 3.432 RESID 65 (F): H 8.188 8.188 8.275 -0.087 RESID 66 (G): N 110.278 110.278 110.676 -0.398 RESID 66 (G): C 173.802 173.802 172.853 0.949 RESID 66 (G): CA 45.391 45.391 44.424 0.967 RESID 66 (G): H 8.213 8.213 7.731 0.482 RESID 67 (D): N 120.510 120.510 120.437 0.073 RESID 67 (D): HA 4.599 4.599 4.611 -0.012 RESID 67 (D): C 176.897 176.897 176.620 0.277 RESID 67 (D): CA 54.425 54.425 54.809 -0.384 RESID 67 (D): CB 41.265 41.265 41.034 0.231 RESID 67 (D): H 8.254 8.254 8.350 -0.096 RESID 68 (G): N 108.789 108.789 107.284 1.505 RESID 68 (G): C 174.307 174.307 172.572 1.735 RESID 68 (G): CA 46.020 46.020 44.066 1.954 RESID 68 (G): H 8.342 8.342 7.398 0.944 RESID 69 (F): N 119.903 119.903 113.748 6.155 RESID 69 (F): HA 4.599 4.599 4.452 0.147 RESID 69 (F): C 176.432 176.432 175.449 0.983 RESID 69 (F): CA 58.146 58.146 56.313 1.833 RESID 69 (F): CB 39.339 39.339 39.459 -0.120 RESID 69 (F): H 8.178 8.178 7.734 0.444 RESID 70 (G): N 110.089 110.089 110.627 -0.538 RESID 70 (G): C 174.227 174.227 176.638 -2.411 RESID 70 (G): CA 45.628 45.628 47.129 -1.501 RESID 70 (G): H 8.382 8.382 8.496 -0.114 RESID 71 (L): N 121.600 121.600 121.440 0.160 RESID 71 (L): HA 4.290 4.290 4.197 0.093 RESID 71 (L): C 177.645 177.645 177.548 0.097 RESID 71 (L): CA 55.500 55.500 56.940 -1.440 RESID 71 (L): CB 42.400 42.400 42.310 0.090 RESID 71 (L): H 8.069 8.069 8.250 -0.181 RESID 72 (K): N 121.214 121.214 116.668 4.546 RESID 72 (K): HA 4.283 4.283 4.515 -0.232 RESID 72 (K): C 176.553 176.553 175.101 1.452 RESID 72 (K): CA 56.594 56.594 55.326 1.268 RESID 72 (K): CB 32.765 32.765 33.119 -0.354 RESID 72 (K): H 8.372 8.372 7.988 0.384 RESID 73 (A): N 124.187 124.187 123.873 0.314 RESID 73 (A): HA 4.347 4.347 4.738 -0.391 RESID 73 (A): C 178.009 178.009 178.150 -0.141 RESID 73 (A): CA 52.597 52.597 52.298 0.299 RESID 73 (A): CB 19.239 19.239 19.734 -0.495 RESID 73 (A): H 8.188 8.188 7.362 0.827 RESID 74 (T): N 112.973 112.973 116.024 -3.051 RESID 74 (T): HA 4.339 4.339 4.276 0.063 RESID 74 (T): C 174.753 174.753 174.839 -0.086 RESID 74 (T): CA 62.046 62.046 61.548 0.498 RESID 74 (T): CB 69.779 69.779 68.424 1.355 RESID 74 (T): H 8.054 8.054 8.624 -0.570 RESID 75 (R): N 123.112 123.112 126.494 -3.382 RESID 75 (R): HA 4.371 4.371 4.339 0.032 RESID 75 (R): C 176.411 176.411 176.401 0.010 RESID 75 (R): CA 56.801 56.801 55.355 1.446 RESID 75 (R): CB 30.798 30.798 28.840 1.958 RESID 75 (R): H 8.296 8.296 8.189 0.107 RESID 76 (R): N 121.977 121.977 123.043 -1.066 RESID 76 (R): HA 4.362 4.362 4.260 0.102 RESID 76 (R): C 176.411 176.411 176.851 -0.440 RESID 76 (R): CA 56.689 56.689 56.733 -0.043 RESID 76 (R): CB 30.873 30.873 30.498 0.375 RESID 76 (R): H 8.360 8.360 8.120 0.240 RESID 77 (S): N 116.981 116.981 112.237 4.744 RESID 77 (S): HA 4.483 4.483 4.260 0.223 RESID 77 (S): C 174.672 174.672 174.407 0.265 RESID 77 (S): CA 58.497 58.497 58.367 0.130 RESID 77 (S): CB 63.839 63.839 62.778 1.061 RESID 77 (S): H 8.325 8.325 8.419 -0.094 RESID 78 (R): N 123.324 123.324 120.678 2.646 RESID 78 (R): HA 4.377 4.377 4.307 0.070 RESID 78 (R): C 176.492 176.492 176.036 0.456 RESID 78 (R): CA 56.619 56.619 56.810 -0.191 RESID 78 (R): CB 30.873 30.873 30.709 0.164 RESID 78 (R): H 8.421 8.421 8.315 0.106 RESID 79 (K): N 122.352 122.352 121.622 0.730 RESID 79 (K): HA 4.266 4.266 4.511 -0.245 RESID 79 (K): C 176.472 176.472 175.157 1.315 RESID 79 (K): CA 57.076 57.076 55.752 1.324 RESID 79 (K): CB 33.186 33.186 32.411 0.775 RESID 79 (K): H 8.300 8.300 7.808 0.492 RESID 80 (A): N 124.816 124.816 127.113 -2.297 RESID 80 (A): HA 4.308 4.308 4.572 -0.264 RESID 80 (A): C 177.787 177.787 178.064 -0.277 RESID 80 (A): CA 52.597 52.597 52.303 0.294 RESID 80 (A): CB 19.180 19.180 19.991 -0.811 RESID 80 (A): H 8.269 8.269 8.361 -0.092 RESID 81 (E): N 120.243 120.243 122.092 -1.849 RESID 81 (E): HA 4.278 4.278 4.181 0.097 RESID 81 (E): C 176.614 176.614 177.071 -0.457 RESID 81 (E): CA 56.893 56.893 57.240 -0.347 RESID 81 (E): CB 30.374 30.374 29.999 0.375 RESID 81 (E): H 8.283 8.283 8.718 -0.435 RESID 82 (R): N 121.743 121.743 120.466 1.277 RESID 82 (R): HA 4.378 4.378 4.460 -0.082 RESID 82 (R): C 175.946 175.946 175.751 0.195 RESID 82 (R): CA 56.047 56.047 55.550 0.498 RESID 82 (R): CB 30.757 30.757 29.299 1.458 RESID 82 (R): H 8.256 8.256 7.764 0.492 RESID 83 (A): N 125.049 125.049 125.626 -0.577 RESID 83 (A): HA 4.313 4.313 4.191 0.122 RESID 83 (A): C 177.322 177.322 177.356 -0.034 RESID 83 (A): CA 52.872 52.872 53.377 -0.505 RESID 83 (A): CB 19.239 19.239 19.279 -0.040 RESID 83 (A): H 8.241 8.241 8.190 0.051 RESID 84 (K): N 121.088 121.088 119.039 2.049 RESID 84 (K): HA 4.286 4.286 4.522 -0.236 RESID 84 (K): C 175.460 175.460 175.382 0.078 RESID 84 (K): CA 56.316 56.316 55.397 0.919 RESID 84 (K): CB 32.923 32.923 33.374 -0.451 RESID 84 (K): H 8.186 8.186 8.034 0.152 N HA C CA CB H RESID 13 (P): ----- -0.084 1.311 0.581 1.828 ----- RESID 14 (G): -0.866 ----- -0.844 0.927 ----- 0.408 RESID 15 (V): -2.995 0.141 0.352 -1.794 0.250 -0.201 RESID 16 (F): 3.529 -0.055 1.619 1.174 -1.384 0.498 RESID 17 (R): -3.468 -0.138 1.525 1.671 -0.361 0.002 RESID 18 (T): 5.086 0.112 -0.895 0.443 -1.832 0.263 RESID 19 (R): -2.282 0.351 0.777 -1.855 1.100 -0.347 RESID 20 (G): 0.921 ----- 0.961 0.442 ----- 0.121 RESID 21 (L): -1.414 0.155 1.511 0.376 0.024 -0.029 RESID 22 (T): -2.787 0.142 0.140 0.688 0.654 0.908 RESID 23 (D): 0.640 0.186 0.452 0.205 -0.947 0.149 RESID 24 (E): 0.761 0.108 0.661 0.344 -0.205 0.078 RESID 25 (E): 1.433 -0.051 -0.799 0.704 1.502 -0.028 RESID 26 (Y): -0.769 -0.045 -0.077 0.506 -0.986 0.128 RESID 27 (D): -0.768 0.080 0.490 -0.082 -0.082 -0.491 RESID 28 (E): 0.254 0.029 -0.132 0.175 -0.222 -0.555 RESID 29 (F): 1.005 -0.262 -0.997 0.775 -0.831 0.326 RESID 30 (K): -0.614 -0.201 0.634 0.511 0.063 0.014 RESID 31 (K): 0.546 0.143 0.634 -0.030 0.046 -0.545 RESID 32 (R): 2.941 0.002 0.275 0.248 1.177 -0.124 RESID 33 (R): -0.327 -0.357 0.891 0.368 -0.273 0.379 RESID 34 (E): 0.197 0.074 0.753 -0.118 0.137 -0.556 RESID 35 (S): -0.387 0.185 -0.539 -0.591 0.255 -0.153 RESID 36 (R): -0.280 -0.013 1.809 1.045 0.138 0.347 RESID 37 (G): 2.708 ----- -0.205 1.052 ----- -0.034 RESID 38 (G): -1.647 ----- -0.754 0.138 ----- -0.379 RESID 39 (K): -1.043 0.101 -0.106 -0.106 -0.753 -0.218 RESID 40 (Y): 1.004 0.152 0.077 1.658 0.509 -0.430 RESID 41 (S): 1.761 0.271 0.207 -0.204 2.731 0.418 RESID 42 (I): 0.477 0.251 -0.019 -1.090 -0.420 0.020 RESID 43 (D): 0.802 0.116 1.073 0.013 0.566 -0.743 RESID 44 (D): 2.363 -0.022 -0.621 0.248 0.875 0.156 RESID 45 (Y): -0.671 0.277 -0.417 -0.444 -0.010 0.358 RESID 46 (L): -0.194 -0.026 0.989 0.355 -0.100 -0.287 RESID 47 (A): 0.246 0.318 1.889 -0.104 -0.017 -0.443 RESID 48 (D): 3.533 0.055 0.445 1.322 -1.195 0.705 RESID 49 (R): -0.314 0.187 0.501 -0.922 -0.731 0.198 RESID 50 (E): 1.591 0.045 0.026 0.212 0.661 -0.188 RESID 51 (R): 0.988 -0.124 0.032 0.515 0.589 0.300 RESID 52 (E): -0.535 0.099 -0.754 -0.801 0.507 -0.206 RESID 53 (E): 1.682 0.126 -0.976 -0.399 0.031 0.068 RESID 54 (E): 0.582 0.055 -1.271 -0.376 0.371 0.390 RESID 55 (L): 1.744 -0.047 0.050 0.629 -0.066 -0.233 RESID 56 (L): 2.561 0.018 0.954 -0.174 -0.155 0.399 RESID 57 (E): 3.728 -0.240 2.006 2.125 -2.464 0.739 RESID 58 (R): 2.169 0.368 -0.160 -0.749 1.184 -0.505 RESID 59 (D): 5.484 0.182 -0.602 -2.715 1.265 -0.509 RESID 60 (E): 1.260 0.044 -0.695 -0.530 1.240 0.137 RESID 61 (E): 3.332 -0.087 1.283 1.686 1.770 0.144 RESID 62 (E): 2.297 0.140 1.286 -0.086 1.260 0.418 RESID 63 (A): 1.357 0.187 1.209 -0.626 1.246 -0.704 RESID 64 (I): 2.240 -0.097 -0.963 -0.622 -1.436 -0.144 RESID 65 (F): 2.556 0.017 0.573 1.053 3.432 -0.087 RESID 66 (G): -0.398 ----- 0.949 0.967 ----- 0.482 RESID 67 (D): 0.073 -0.012 0.277 -0.384 0.231 -0.096 RESID 68 (G): 1.505 ----- 1.735 1.954 ----- 0.944 RESID 69 (F): 6.155 0.147 0.983 1.833 -0.120 0.444 RESID 70 (G): -0.538 ----- -2.411 -1.501 ----- -0.114 RESID 71 (L): 0.160 0.093 0.097 -1.440 0.090 -0.181 RESID 72 (K): 4.546 -0.232 1.452 1.268 -0.354 0.384 RESID 73 (A): 0.314 -0.391 -0.141 0.299 -0.495 0.827 RESID 74 (T): -3.051 0.063 -0.086 0.498 1.355 -0.570 RESID 75 (R): -3.382 0.032 0.010 1.446 1.958 0.107 RESID 76 (R): -1.066 0.102 -0.440 -0.043 0.375 0.240 RESID 77 (S): 4.744 0.223 0.265 0.130 1.061 -0.094 RESID 78 (R): 2.646 0.070 0.456 -0.191 0.164 0.106 RESID 79 (K): 0.730 -0.245 1.315 1.324 0.775 0.492 RESID 80 (A): -2.297 -0.264 -0.277 0.294 -0.811 -0.092 RESID 81 (E): -1.849 0.097 -0.457 -0.347 0.375 -0.435 RESID 82 (R): 1.277 -0.082 0.195 0.498 1.458 0.492 RESID 83 (A): -0.577 0.122 -0.034 -0.505 -0.040 0.051 RESID 84 (K): 2.049 -0.236 0.078 0.919 -0.451 0.152 DATA CS_STAT_INFO N RMS: 2.207 ppm Count: 72 Average Difference: -0.734 +/- 2.096 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 80 Average Difference: -0.055 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.895 ppm Count: 73 Average Difference: -0.273 +/- 0.858 ppm DATA CS_STAT_INFO CA RMS: 0.935 ppm Count: 73 Average Difference: -0.199 +/- 0.920 ppm DATA CS_STAT_INFO CB RMS: 1.044 ppm Count: 66 Average Difference: -0.241 +/- 1.024 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 72 Average Difference: -0.039 +/- 0.390 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 12 (R): N 121.400 121.400 121.059 0.341 RESID 12 (R): HA 4.640 4.640 4.232 0.408 RESID 12 (R): C 174.242 174.242 174.830 -0.588 RESID 12 (R): CA 53.900 53.900 55.964 -2.064 RESID 12 (R): CB 30.400 30.400 30.370 0.030 RESID 12 (R): H 8.140 8.140 8.320 -0.180 RESID 13 (P): HA 4.457 4.457 4.500 -0.043 RESID 13 (P): C 177.524 177.524 176.204 1.320 RESID 13 (P): CA 63.259 63.259 63.131 0.128 RESID 13 (P): CB 32.067 32.067 30.605 1.462 RESID 14 (G): N 109.192 109.192 107.600 1.592 RESID 14 (G): C 174.227 174.227 174.707 -0.480 RESID 14 (G): CA 45.497 45.497 44.755 0.742 RESID 14 (G): H 8.467 8.467 8.230 0.237 RESID 15 (V): N 119.157 119.157 116.350 2.807 RESID 15 (V): HA 4.081 4.081 3.969 0.112 RESID 15 (V): C 175.986 175.986 175.171 0.815 RESID 15 (V): CA 62.529 62.529 64.852 -2.323 RESID 15 (V): CB 32.491 32.491 32.380 0.111 RESID 15 (V): H 7.837 7.837 7.090 0.747 RESID 16 (F): N 123.110 123.110 118.515 4.595 RESID 16 (F): HA 4.614 4.614 4.869 -0.255 RESID 16 (F): C 175.804 175.804 174.504 1.300 RESID 16 (F): CA 58.398 58.398 55.856 2.542 RESID 16 (F): CB 39.475 39.475 39.046 0.429 RESID 16 (F): H 8.265 8.265 8.021 0.244 RESID 17 (R): N 122.074 122.074 121.400 0.674 RESID 17 (R): HA 4.323 4.323 4.451 -0.128 RESID 17 (R): C 176.452 176.452 174.993 1.459 RESID 17 (R): CA 56.710 56.710 54.351 2.359 RESID 17 (R): CB 30.937 30.937 32.645 -1.708 RESID 17 (R): H 8.155 8.155 7.393 0.762 RESID 18 (T): N 114.223 114.223 111.801 2.422 RESID 18 (T): HA 4.231 4.231 4.400 -0.169 RESID 18 (T): C 174.348 174.348 174.210 0.138 RESID 18 (T): CA 62.410 62.410 60.421 1.989 RESID 18 (T): CB 69.509 69.509 70.593 -1.084 RESID 18 (T): H 8.015 8.015 8.180 -0.165 RESID 19 (R): N 120.957 120.957 124.883 -3.926 RESID 19 (R): HA 4.323 4.323 4.514 -0.191 RESID 19 (R): C 175.986 175.986 176.096 -0.110 RESID 19 (R): CA 56.093 56.093 55.453 0.640 RESID 19 (R): CB 30.480 30.480 30.394 0.086 RESID 19 (R): H 8.080 8.080 8.773 -0.693 RESID 20 (G): N 107.963 107.963 108.011 -0.048 RESID 20 (G): C 173.802 173.802 173.353 0.449 RESID 20 (G): CA 45.273 45.273 45.233 0.041 RESID 20 (G): H 8.241 8.241 8.177 0.064 RESID 21 (L): N 121.181 121.181 121.174 0.007 RESID 21 (L): HA 4.770 4.770 4.416 0.354 RESID 21 (L): C 178.414 178.414 177.352 1.062 RESID 21 (L): CA 54.677 54.677 54.803 -0.126 RESID 21 (L): CB 43.142 43.142 42.748 0.394 RESID 21 (L): H 7.967 7.967 7.821 0.146 RESID 22 (T): N 114.494 114.494 118.475 -3.981 RESID 22 (T): HA 4.558 4.558 4.307 0.251 RESID 22 (T): C 175.359 175.359 175.310 0.049 RESID 22 (T): CA 61.316 61.316 61.255 0.061 RESID 22 (T): CB 71.015 71.015 70.185 0.830 RESID 22 (T): H 9.075 9.075 9.310 -0.235 RESID 23 (D): N 121.204 121.204 120.810 0.394 RESID 23 (D): HA 4.485 4.485 4.295 0.190 RESID 23 (D): C 178.697 178.697 178.121 0.576 RESID 23 (D): CA 58.315 58.315 58.269 0.046 RESID 23 (D): CB 39.931 39.931 40.752 -0.821 RESID 23 (D): H 8.943 8.943 8.820 0.123 RESID 24 (E): N 119.241 119.241 118.157 1.084 RESID 24 (E): HA 4.199 4.199 4.131 0.068 RESID 24 (E): C 179.911 179.911 179.268 0.643 RESID 24 (E): CA 59.973 59.973 59.728 0.245 RESID 24 (E): CB 29.306 29.306 29.122 0.184 RESID 24 (E): H 8.741 8.741 8.847 -0.106 RESID 25 (E): N 121.151 121.151 120.823 0.328 RESID 25 (E): HA 4.200 4.200 4.235 -0.035 RESID 25 (E): C 178.394 178.394 179.155 -0.761 RESID 25 (E): CA 59.178 59.178 59.262 -0.084 RESID 25 (E): CB 30.873 30.873 29.824 1.049 RESID 25 (E): H 7.801 7.801 7.651 0.150 RESID 26 (Y): N 120.692 120.692 120.901 -0.209 RESID 26 (Y): HA 4.184 4.184 4.053 0.131 RESID 26 (Y): C 177.483 177.483 177.373 0.110 RESID 26 (Y): CA 61.924 61.924 61.513 0.411 RESID 26 (Y): CB 37.837 37.837 38.725 -0.888 RESID 26 (Y): H 8.897 8.897 8.678 0.219 RESID 27 (D): N 118.898 118.898 119.525 -0.627 RESID 27 (D): HA 4.338 4.338 4.221 0.117 RESID 27 (D): C 178.535 178.535 178.212 0.323 RESID 27 (D): CA 57.864 57.864 58.238 -0.374 RESID 27 (D): CB 40.797 40.797 40.862 -0.065 RESID 27 (D): H 8.135 8.135 8.672 -0.537 RESID 28 (E): N 121.020 121.020 120.317 0.703 RESID 28 (E): HA 4.101 4.101 4.002 0.099 RESID 28 (E): C 178.394 178.394 178.577 -0.183 RESID 28 (E): CA 59.450 59.450 59.399 0.051 RESID 28 (E): CB 29.231 29.231 29.790 -0.559 RESID 28 (E): H 7.655 7.655 8.195 -0.540 RESID 29 (F): N 121.567 121.567 120.872 0.695 RESID 29 (F): HA 3.765 3.765 4.075 -0.310 RESID 29 (F): C 176.169 176.169 177.186 -1.017 RESID 29 (F): CA 61.371 61.371 60.481 0.890 RESID 29 (F): CB 37.588 37.588 38.226 -0.638 RESID 29 (F): H 8.471 8.471 8.380 0.091 RESID 30 (K): N 118.916 118.916 119.084 -0.168 RESID 30 (K): HA 3.137 3.137 3.312 -0.175 RESID 30 (K): C 179.445 179.445 178.881 0.564 RESID 30 (K): CA 60.346 60.346 59.819 0.527 RESID 30 (K): CB 31.992 31.992 31.940 0.052 RESID 30 (K): H 8.287 8.287 8.138 0.149 RESID 31 (K): N 120.113 120.113 119.479 0.634 RESID 31 (K): HA 4.018 4.018 3.908 0.110 RESID 31 (K): C 179.918 179.918 179.385 0.533 RESID 31 (K): CA 59.700 59.700 59.605 0.095 RESID 31 (K): CB 32.300 32.300 32.220 0.080 RESID 31 (K): H 7.690 7.690 8.175 -0.485 RESID 32 (R): N 121.200 121.200 118.778 2.422 RESID 32 (R): HA 3.893 3.893 3.906 -0.013 RESID 32 (R): C 178.990 178.990 178.808 0.182 RESID 32 (R): CA 59.452 59.452 59.275 0.177 RESID 32 (R): CB 31.284 31.284 30.086 1.198 RESID 32 (R): H 8.299 8.299 8.506 -0.207 RESID 33 (R): N 120.223 120.223 120.741 -0.518 RESID 33 (R): HA 3.698 3.698 4.082 -0.384 RESID 33 (R): C 178.697 178.697 177.863 0.834 RESID 33 (R): CA 59.607 59.607 59.370 0.237 RESID 33 (R): CB 29.570 29.570 29.854 -0.284 RESID 33 (R): H 8.704 8.704 8.458 0.246 RESID 34 (E): N 119.860 119.860 119.399 0.461 RESID 34 (E): HA 4.046 4.046 4.000 0.046 RESID 34 (E): C 179.850 179.850 179.290 0.560 RESID 34 (E): CA 59.210 59.210 59.333 -0.123 RESID 34 (E): CB 29.380 29.380 29.297 0.082 RESID 34 (E): H 7.941 7.941 8.471 -0.530 RESID 35 (S): N 115.261 115.261 115.348 -0.087 RESID 35 (S): HA 4.378 4.378 4.258 0.120 RESID 35 (S): C 175.339 175.339 175.650 -0.311 RESID 35 (S): CA 60.068 60.068 60.570 -0.502 RESID 35 (S): CB 63.321 63.321 63.217 0.104 RESID 35 (S): H 7.813 7.813 7.981 -0.168 RESID 36 (R): N 119.557 119.557 119.655 -0.098 RESID 36 (R): HA 4.439 4.439 4.495 -0.056 RESID 36 (R): C 177.524 177.524 175.787 1.737 RESID 36 (R): CA 55.794 55.794 54.573 1.221 RESID 36 (R): CB 30.276 30.276 30.494 -0.218 RESID 36 (R): H 7.459 7.459 7.209 0.250 RESID 37 (G): N 109.722 109.722 106.980 2.742 RESID 37 (G): C 175.117 175.117 175.337 -0.220 RESID 37 (G): CA 46.691 46.691 45.559 1.132 RESID 37 (G): H 7.981 7.981 7.880 0.101 RESID 38 (G): N 104.904 104.904 106.517 -1.613 RESID 38 (G): C 174.489 174.489 175.274 -0.785 RESID 38 (G): CA 45.012 45.012 45.017 -0.005 RESID 38 (G): H 8.271 8.271 8.622 -0.351 RESID 39 (K): N 122.169 122.169 123.167 -0.998 RESID 39 (K): HA 4.515 4.515 4.453 0.062 RESID 39 (K): C 174.995 174.995 175.146 -0.151 RESID 39 (K): CA 55.622 55.622 55.758 -0.136 RESID 39 (K): CB 30.846 30.846 31.359 -0.513 RESID 39 (K): H 7.471 7.471 7.551 -0.080 RESID 40 (Y): N 123.749 123.749 122.310 1.439 RESID 40 (Y): HA 4.893 4.893 4.716 0.177 RESID 40 (Y): C 173.883 173.883 174.035 -0.152 RESID 40 (Y): CA 58.629 58.629 57.037 1.592 RESID 40 (Y): CB 40.871 40.871 40.845 0.026 RESID 40 (Y): H 7.687 7.687 8.269 -0.582 RESID 41 (S): N 124.561 124.561 121.893 2.668 RESID 41 (S): HA 5.061 5.061 4.877 0.184 RESID 41 (S): C 175.258 175.258 174.680 0.578 RESID 41 (S): CA 56.913 56.913 57.377 -0.464 RESID 41 (S): CB 67.136 67.136 64.538 2.598 RESID 41 (S): H 9.246 9.246 8.822 0.424 RESID 42 (I): N 122.298 122.298 121.951 0.347 RESID 42 (I): HA 3.384 3.384 3.119 0.265 RESID 42 (I): C 176.573 176.573 176.317 0.256 RESID 42 (I): CA 63.317 63.317 63.780 -0.463 RESID 42 (I): CB 37.290 37.290 37.835 -0.545 RESID 42 (I): H 8.848 8.848 8.660 0.188 RESID 43 (D): N 118.987 118.987 120.519 -1.532 RESID 43 (D): HA 4.317 4.317 4.193 0.124 RESID 43 (D): C 178.940 178.940 177.607 1.333 RESID 43 (D): CA 57.809 57.809 58.290 -0.481 RESID 43 (D): CB 40.722 40.722 40.217 0.505 RESID 43 (D): H 7.673 7.673 8.067 -0.394 RESID 44 (D): N 121.961 121.961 120.033 1.928 RESID 44 (D): HA 4.259 4.259 4.247 0.012 RESID 44 (D): C 177.564 177.564 178.159 -0.595 RESID 44 (D): CA 57.624 57.624 57.792 -0.168 RESID 44 (D): CB 41.244 41.244 40.397 0.847 RESID 44 (D): H 7.610 7.610 8.008 -0.398 RESID 45 (Y): N 121.352 121.352 122.134 -0.782 RESID 45 (Y): HA 4.676 4.676 4.394 0.282 RESID 45 (Y): C 177.362 177.362 178.010 -0.648 RESID 45 (Y): CA 60.703 60.703 61.314 -0.611 RESID 45 (Y): CB 38.747 38.747 38.608 0.139 RESID 45 (Y): H 7.750 7.750 7.389 0.361 RESID 46 (L): N 118.650 118.650 118.736 -0.086 RESID 46 (L): HA 3.697 3.697 3.793 -0.096 RESID 46 (L): C 179.850 179.850 179.041 0.809 RESID 46 (L): CA 57.807 57.807 57.459 0.348 RESID 46 (L): CB 41.205 41.205 41.311 -0.106 RESID 46 (L): H 8.544 8.544 8.832 -0.288 RESID 47 (A): N 121.991 121.991 121.923 0.068 RESID 47 (A): HA 4.190 4.190 3.926 0.264 RESID 47 (A): C 180.457 180.457 179.059 1.398 RESID 47 (A): CA 55.048 55.048 55.106 -0.058 RESID 47 (A): CB 18.337 18.337 18.191 0.146 RESID 47 (A): H 7.716 7.716 8.109 -0.393 RESID 48 (D): N 120.788 120.788 118.168 2.620 RESID 48 (D): HA 4.505 4.505 4.380 0.125 RESID 48 (D): C 178.596 178.596 177.809 0.787 RESID 48 (D): CA 57.361 57.361 56.736 0.625 RESID 48 (D): CB 40.076 40.076 41.055 -0.979 RESID 48 (D): H 8.316 8.316 7.727 0.589 RESID 49 (R): N 120.274 120.274 120.569 -0.295 RESID 49 (R): HA 3.952 3.952 3.714 0.238 RESID 49 (R): C 178.454 178.454 178.246 0.208 RESID 49 (R): CA 58.133 58.133 59.314 -1.181 RESID 49 (R): CB 29.231 29.231 30.031 -0.800 RESID 49 (R): H 8.459 8.459 8.337 0.122 RESID 50 (E): N 118.834 118.834 117.393 1.441 RESID 50 (E): HA 4.101 4.101 3.999 0.102 RESID 50 (E): C 178.353 178.353 179.201 -0.848 RESID 50 (E): CA 58.928 58.928 59.475 -0.547 RESID 50 (E): CB 29.530 29.530 29.053 0.477 RESID 50 (E): H 7.734 7.734 8.298 -0.564 RESID 51 (R): N 119.239 119.239 118.335 0.904 RESID 51 (R): HA 4.240 4.240 4.105 0.135 RESID 51 (R): C 178.370 178.370 178.763 -0.393 RESID 51 (R): CA 58.105 58.105 58.897 -0.792 RESID 51 (R): CB 30.649 30.649 30.303 0.346 RESID 51 (R): H 7.694 7.694 7.240 0.454 RESID 52 (E): N 119.667 119.667 119.707 -0.040 RESID 52 (E): HA 4.099 4.099 3.995 0.104 RESID 52 (E): C 178.370 178.370 179.083 -0.713 RESID 52 (E): CA 58.538 58.538 59.305 -0.767 RESID 52 (E): CB 29.661 29.661 28.984 0.677 RESID 52 (E): H 8.299 8.299 8.626 -0.327 RESID 53 (E): N 119.152 119.152 118.273 0.879 RESID 53 (E): HA 4.210 4.210 3.962 0.248 RESID 53 (E): C 177.740 177.740 179.056 -1.316 RESID 53 (E): CA 58.172 58.172 59.425 -1.253 RESID 53 (E): CB 29.530 29.530 29.256 0.274 RESID 53 (E): H 8.098 8.098 8.355 -0.257 RESID 54 (E): N 120.097 120.097 119.183 0.914 RESID 54 (E): HA 4.212 4.212 4.137 0.075 RESID 54 (E): C 177.443 177.443 178.216 -0.773 RESID 54 (E): CA 58.081 58.081 58.806 -0.725 RESID 54 (E): CB 29.788 29.788 29.441 0.347 RESID 54 (E): H 7.968 7.968 7.605 0.363 RESID 55 (L): N 120.563 120.563 117.905 2.658 RESID 55 (L): HA 4.288 4.288 4.292 -0.004 RESID 55 (L): C 177.735 177.735 178.677 -0.942 RESID 55 (L): CA 56.070 56.070 55.953 0.117 RESID 55 (L): CB 42.062 42.062 42.404 -0.342 RESID 55 (L): H 7.905 7.905 7.687 0.218 RESID 56 (L): N 121.250 121.250 119.025 2.225 RESID 56 (L): HA 4.312 4.312 4.169 0.143 RESID 56 (L): C 177.726 177.726 177.958 -0.232 RESID 56 (L): CA 55.979 55.979 57.187 -1.208 RESID 56 (L): CB 42.635 42.635 42.361 0.274 RESID 56 (L): H 7.859 7.859 8.155 -0.296 RESID 57 (E): N 120.632 120.632 118.583 2.049 RESID 57 (E): HA 4.283 4.283 4.318 -0.035 RESID 57 (E): C 176.553 176.553 175.537 1.016 RESID 57 (E): CA 57.076 57.076 56.303 0.773 RESID 57 (E): CB 30.052 30.052 28.106 1.946 RESID 57 (E): H 8.153 8.153 7.781 0.372 RESID 58 (R): N 121.282 121.282 120.862 0.420 RESID 58 (R): HA 4.372 4.372 4.636 -0.264 RESID 58 (R): C 176.169 176.169 176.202 -0.033 RESID 58 (R): CA 56.344 56.344 55.059 1.285 RESID 58 (R): CB 31.102 31.102 32.867 -1.765 RESID 58 (R): H 8.146 8.146 7.906 0.240 RESID 59 (D): N 121.619 121.619 125.197 -3.578 RESID 59 (D): HA 4.639 4.639 4.472 0.167 RESID 59 (D): C 176.553 176.553 176.679 -0.126 RESID 59 (D): CA 54.768 54.768 56.946 -2.178 RESID 59 (D): CB 41.256 41.256 41.048 0.208 RESID 59 (D): H 8.386 8.386 9.008 -0.622 RESID 60 (E): N 121.214 121.214 115.768 5.446 RESID 60 (E): HA 4.273 4.273 4.199 0.074 RESID 60 (E): C 176.876 176.876 177.793 -0.917 RESID 60 (E): CA 57.361 57.361 57.381 -0.020 RESID 60 (E): CB 30.425 30.425 28.989 1.436 RESID 60 (E): H 8.372 8.372 8.354 0.018 RESID 61 (E): N 121.077 121.077 120.413 0.664 RESID 61 (E): HA 4.210 4.210 4.324 -0.114 RESID 61 (E): C 176.832 176.832 176.906 -0.074 RESID 61 (E): CA 57.734 57.734 58.017 -0.283 RESID 61 (E): CB 30.425 30.425 30.602 -0.176 RESID 61 (E): H 8.384 8.384 7.937 0.447 RESID 62 (E): N 121.155 121.155 117.181 3.974 RESID 62 (E): HA 4.249 4.249 3.899 0.350 RESID 62 (E): C 176.432 176.432 175.146 1.286 RESID 62 (E): CA 57.137 57.137 55.138 1.999 RESID 62 (E): CB 30.425 30.425 32.125 -1.700 RESID 62 (E): H 8.300 8.300 7.658 0.642 RESID 63 (A): N 124.607 124.607 123.560 1.047 RESID 63 (A): HA 4.293 4.293 3.989 0.304 RESID 63 (A): C 177.483 177.483 176.825 0.658 RESID 63 (A): CA 52.915 52.915 52.619 0.296 RESID 63 (A): CB 19.070 19.070 16.895 2.175 RESID 63 (A): H 8.178 8.178 8.532 -0.354 RESID 64 (I): N 118.941 118.941 119.576 -0.635 RESID 64 (I): HA 4.076 4.076 4.031 0.045 RESID 64 (I): C 176.047 176.047 176.913 -0.866 RESID 64 (I): CA 61.342 61.342 62.567 -1.225 RESID 64 (I): CB 38.700 38.700 38.706 -0.006 RESID 64 (I): H 7.872 7.872 7.995 -0.123 RESID 65 (F): N 122.809 122.809 117.181 5.628 RESID 65 (F): HA 4.615 4.615 4.914 -0.299 RESID 65 (F): C 176.270 176.270 176.201 0.069 RESID 65 (F): CA 57.807 57.807 57.345 0.462 RESID 65 (F): CB 39.827 39.827 39.027 0.800 RESID 65 (F): H 8.188 8.188 7.852 0.336 RESID 66 (G): N 110.278 110.278 108.757 1.521 RESID 66 (G): C 173.802 173.802 172.866 0.936 RESID 66 (G): CA 45.391 45.391 44.831 0.560 RESID 66 (G): H 8.213 8.213 7.353 0.860 RESID 67 (D): N 120.510 120.510 119.713 0.797 RESID 67 (D): HA 4.599 4.599 4.607 -0.008 RESID 67 (D): C 176.897 176.897 176.301 0.596 RESID 67 (D): CA 54.425 54.425 54.839 -0.414 RESID 67 (D): CB 41.265 41.265 41.675 -0.410 RESID 67 (D): H 8.254 8.254 8.353 -0.099 RESID 68 (G): N 108.789 108.789 105.724 3.065 RESID 68 (G): C 174.307 174.307 172.578 1.729 RESID 68 (G): CA 46.020 46.020 44.257 1.763 RESID 68 (G): H 8.342 8.342 7.424 0.918 RESID 69 (F): N 119.903 119.903 113.746 6.157 RESID 69 (F): HA 4.599 4.599 4.966 -0.367 RESID 69 (F): C 176.432 176.432 175.874 0.558 RESID 69 (F): CA 58.146 58.146 57.199 0.947 RESID 69 (F): CB 39.339 39.339 40.446 -1.107 RESID 69 (F): H 8.178 8.178 7.902 0.276 RESID 70 (G): N 110.089 110.089 111.134 -1.045 RESID 70 (G): C 174.227 174.227 173.827 0.400 RESID 70 (G): CA 45.628 45.628 44.687 0.941 RESID 70 (G): H 8.382 8.382 8.379 0.003 RESID 71 (L): N 121.600 121.600 121.783 -0.183 RESID 71 (L): HA 4.290 4.290 4.432 -0.142 RESID 71 (L): C 177.645 177.645 176.142 1.503 RESID 71 (L): CA 55.500 55.500 53.839 1.661 RESID 71 (L): CB 42.400 42.400 40.167 2.233 RESID 71 (L): H 8.069 8.069 7.588 0.481 RESID 72 (K): N 121.214 121.214 119.552 1.662 RESID 72 (K): HA 4.283 4.283 3.898 0.385 RESID 72 (K): C 176.553 176.553 175.026 1.527 RESID 72 (K): CA 56.594 56.594 56.895 -0.301 RESID 72 (K): CB 32.765 32.765 30.093 2.672 RESID 72 (K): H 8.372 8.372 8.072 0.300 RESID 73 (A): N 124.187 124.187 122.332 1.855 RESID 73 (A): HA 4.347 4.347 4.614 -0.267 RESID 73 (A): C 178.009 178.009 177.274 0.735 RESID 73 (A): CA 52.597 52.597 51.589 1.008 RESID 73 (A): CB 19.239 19.239 21.218 -1.979 RESID 73 (A): H 8.188 8.188 7.901 0.287 RESID 74 (T): N 112.973 112.973 113.100 -0.127 RESID 74 (T): HA 4.339 4.339 4.588 -0.249 RESID 74 (T): C 174.753 174.753 174.608 0.145 RESID 74 (T): CA 62.046 62.046 61.569 0.477 RESID 74 (T): CB 69.779 69.779 70.003 -0.224 RESID 74 (T): H 8.054 8.054 8.328 -0.274 RESID 75 (R): N 123.112 123.112 122.909 0.203 RESID 75 (R): HA 4.371 4.371 4.499 -0.128 RESID 75 (R): C 176.411 176.411 176.432 -0.021 RESID 75 (R): CA 56.801 56.801 55.313 1.488 RESID 75 (R): CB 30.798 30.798 30.813 -0.015 RESID 75 (R): H 8.296 8.296 8.606 -0.310 RESID 76 (R): N 121.977 121.977 122.923 -0.946 RESID 76 (R): HA 4.362 4.362 4.386 -0.024 RESID 76 (R): C 176.411 176.411 175.890 0.521 RESID 76 (R): CA 56.689 56.689 56.370 0.319 RESID 76 (R): CB 30.873 30.873 29.539 1.334 RESID 76 (R): H 8.360 8.360 7.894 0.466 RESID 77 (S): N 116.981 116.981 119.550 -2.569 RESID 77 (S): HA 4.483 4.483 4.738 -0.255 RESID 77 (S): C 174.672 174.672 174.730 -0.058 RESID 77 (S): CA 58.497 58.497 58.466 0.031 RESID 77 (S): CB 63.839 63.839 63.562 0.278 RESID 77 (S): H 8.325 8.325 8.252 0.073 RESID 78 (R): N 123.324 123.324 121.993 1.331 RESID 78 (R): HA 4.377 4.377 4.421 -0.044 RESID 78 (R): C 176.492 176.492 175.766 0.726 RESID 78 (R): CA 56.619 56.619 57.326 -0.707 RESID 78 (R): CB 30.873 30.873 30.506 0.367 RESID 78 (R): H 8.421 8.421 8.026 0.395 RESID 79 (K): N 122.352 122.352 119.023 3.329 RESID 79 (K): HA 4.266 4.266 4.528 -0.262 RESID 79 (K): C 176.472 176.472 176.152 0.320 RESID 79 (K): CA 57.076 57.076 56.102 0.974 RESID 79 (K): CB 33.186 33.186 32.695 0.491 RESID 79 (K): H 8.300 8.300 8.067 0.233 RESID 80 (A): N 124.816 124.816 122.954 1.862 RESID 80 (A): HA 4.308 4.308 4.313 -0.005 RESID 80 (A): C 177.787 177.787 179.028 -1.241 RESID 80 (A): CA 52.597 52.597 53.884 -1.287 RESID 80 (A): CB 19.180 19.180 18.910 0.270 RESID 80 (A): H 8.269 8.269 7.885 0.384 RESID 81 (E): N 120.243 120.243 117.899 2.344 RESID 81 (E): HA 4.278 4.278 4.100 0.178 RESID 81 (E): C 176.614 176.614 178.043 -1.429 RESID 81 (E): CA 56.893 56.893 58.267 -1.374 RESID 81 (E): CB 30.374 30.374 29.118 1.256 RESID 81 (E): H 8.283 8.283 8.486 -0.203 RESID 82 (R): N 121.743 121.743 121.239 0.504 RESID 82 (R): HA 4.378 4.378 4.312 0.066 RESID 82 (R): C 175.946 175.946 175.232 0.714 RESID 82 (R): CA 56.047 56.047 55.453 0.594 RESID 82 (R): CB 30.757 30.757 28.875 1.881 RESID 82 (R): H 8.256 8.256 7.988 0.268 RESID 83 (A): N 125.049 125.049 123.404 1.645 RESID 83 (A): HA 4.313 4.313 4.592 -0.279 RESID 83 (A): C 177.322 177.322 177.699 -0.377 RESID 83 (A): CA 52.872 52.872 52.311 0.561 RESID 83 (A): CB 19.239 19.239 20.256 -1.017 RESID 83 (A): H 8.241 8.241 7.804 0.437 RESID 84 (K): N 121.088 121.088 119.645 1.443 RESID 84 (K): HA 4.286 4.286 4.555 -0.269 RESID 84 (K): C 175.460 175.460 175.757 -0.297 RESID 84 (K): CA 56.316 56.316 55.885 0.431 RESID 84 (K): CB 32.923 32.923 32.424 0.499 RESID 84 (K): H 8.186 8.186 8.433 -0.247 N HA C CA CB H RESID 13 (P): ----- -0.043 1.320 0.128 1.462 ----- RESID 14 (G): 1.592 ----- -0.480 0.742 ----- 0.237 RESID 15 (V): 2.807 0.112 0.815 -2.323 0.111 0.747 RESID 16 (F): 4.595 -0.255 1.300 2.542 0.429 0.244 RESID 17 (R): 0.674 -0.128 1.459 2.359 -1.708 0.762 RESID 18 (T): 2.422 -0.169 0.138 1.989 -1.084 -0.165 RESID 19 (R): -3.926 -0.191 -0.110 0.640 0.086 -0.693 RESID 20 (G): -0.048 ----- 0.449 0.041 ----- 0.064 RESID 21 (L): 0.007 0.354 1.062 -0.126 0.394 0.146 RESID 22 (T): -3.981 0.251 0.049 0.061 0.830 -0.235 RESID 23 (D): 0.394 0.190 0.576 0.046 -0.821 0.123 RESID 24 (E): 1.084 0.068 0.643 0.245 0.184 -0.106 RESID 25 (E): 0.328 -0.035 -0.761 -0.084 1.049 0.150 RESID 26 (Y): -0.209 0.131 0.110 0.411 -0.888 0.219 RESID 27 (D): -0.627 0.117 0.323 -0.374 -0.065 -0.537 RESID 28 (E): 0.703 0.099 -0.183 0.051 -0.559 -0.540 RESID 29 (F): 0.695 -0.310 -1.017 0.890 -0.638 0.091 RESID 30 (K): -0.168 -0.175 0.564 0.527 0.052 0.149 RESID 31 (K): 0.634 0.110 0.533 0.095 0.080 -0.485 RESID 32 (R): 2.422 -0.013 0.182 0.177 1.198 -0.207 RESID 33 (R): -0.518 -0.384 0.834 0.237 -0.284 0.246 RESID 34 (E): 0.461 0.046 0.560 -0.123 0.082 -0.530 RESID 35 (S): -0.087 0.120 -0.311 -0.502 0.104 -0.168 RESID 36 (R): -0.098 -0.056 1.737 1.221 -0.218 0.250 RESID 37 (G): 2.742 ----- -0.220 1.132 ----- 0.101 RESID 38 (G): -1.613 ----- -0.785 -0.005 ----- -0.351 RESID 39 (K): -0.998 0.062 -0.151 -0.136 -0.513 -0.080 RESID 40 (Y): 1.439 0.177 -0.152 1.592 0.026 -0.582 RESID 41 (S): 2.668 0.184 0.578 -0.464 2.598 0.424 RESID 42 (I): 0.347 0.265 0.256 -0.463 -0.545 0.188 RESID 43 (D): -1.532 0.124 1.333 -0.481 0.505 -0.394 RESID 44 (D): 1.928 0.012 -0.595 -0.168 0.847 -0.398 RESID 45 (Y): -0.782 0.282 -0.648 -0.611 0.139 0.361 RESID 46 (L): -0.086 -0.096 0.809 0.348 -0.106 -0.288 RESID 47 (A): 0.068 0.264 1.398 -0.058 0.146 -0.393 RESID 48 (D): 2.620 0.125 0.787 0.625 -0.979 0.589 RESID 49 (R): -0.295 0.238 0.208 -1.181 -0.800 0.122 RESID 50 (E): 1.441 0.102 -0.848 -0.547 0.477 -0.564 RESID 51 (R): 0.904 0.135 -0.393 -0.792 0.346 0.454 RESID 52 (E): -0.040 0.104 -0.713 -0.767 0.677 -0.327 RESID 53 (E): 0.879 0.248 -1.316 -1.253 0.274 -0.257 RESID 54 (E): 0.914 0.075 -0.773 -0.725 0.347 0.363 RESID 55 (L): 2.658 -0.004 -0.942 0.117 -0.342 0.218 RESID 56 (L): 2.225 0.143 -0.232 -1.208 0.274 -0.296 RESID 57 (E): 2.049 -0.035 1.016 0.773 1.946 0.372 RESID 58 (R): 0.420 -0.264 -0.033 1.285 -1.765 0.240 RESID 59 (D): -3.578 0.167 -0.126 -2.178 0.208 -0.622 RESID 60 (E): 5.446 0.074 -0.917 -0.020 1.436 0.018 RESID 61 (E): 0.664 -0.114 -0.074 -0.283 -0.176 0.447 RESID 62 (E): 3.974 0.350 1.286 1.999 -1.700 0.642 RESID 63 (A): 1.047 0.304 0.658 0.296 2.175 -0.354 RESID 64 (I): -0.635 0.045 -0.866 -1.225 -0.006 -0.123 RESID 65 (F): 5.628 -0.299 0.069 0.462 0.800 0.336 RESID 66 (G): 1.521 ----- 0.936 0.560 ----- 0.860 RESID 67 (D): 0.797 -0.008 0.596 -0.414 -0.410 -0.099 RESID 68 (G): 3.065 ----- 1.729 1.763 ----- 0.918 RESID 69 (F): 6.157 -0.367 0.558 0.947 -1.107 0.276 RESID 70 (G): -1.045 ----- 0.400 0.941 ----- 0.003 RESID 71 (L): -0.183 -0.142 1.503 1.661 2.233 0.481 RESID 72 (K): 1.662 0.385 1.527 -0.301 2.672 0.300 RESID 73 (A): 1.855 -0.267 0.735 1.008 -1.979 0.287 RESID 74 (T): -0.127 -0.249 0.145 0.477 -0.224 -0.274 RESID 75 (R): 0.203 -0.128 -0.021 1.488 -0.015 -0.310 RESID 76 (R): -0.946 -0.024 0.521 0.319 1.334 0.466 RESID 77 (S): -2.569 -0.255 -0.058 0.031 0.278 0.073 RESID 78 (R): 1.331 -0.044 0.726 -0.707 0.367 0.395 RESID 79 (K): 3.329 -0.262 0.320 0.974 0.491 0.233 RESID 80 (A): 1.862 -0.005 -1.241 -1.287 0.270 0.384 RESID 81 (E): 2.344 0.178 -1.429 -1.374 1.256 -0.203 RESID 82 (R): 0.504 0.066 0.714 0.594 1.881 0.268 RESID 83 (A): 1.645 -0.279 -0.377 0.561 -1.017 0.437 RESID 84 (K): 1.443 -0.269 -0.297 0.431 0.499 -0.247 DATA CS_STAT_INFO N RMS: 2.101 ppm Count: 72 Average Difference: -0.873 +/- 1.924 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 80 Average Difference: -0.037 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.801 ppm Count: 73 Average Difference: -0.203 +/- 0.780 ppm DATA CS_STAT_INFO CA RMS: 0.995 ppm Count: 73 Average Difference: -0.144 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 1.006 ppm Count: 66 Average Difference: -0.192 +/- 0.995 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 72 Average Difference: -0.051 +/- 0.384 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 12 (R): N 121.400 121.400 121.523 -0.123 RESID 12 (R): HA 4.640 4.640 4.755 -0.115 RESID 12 (R): C 174.242 174.242 174.743 -0.501 RESID 12 (R): CA 53.900 53.900 53.694 0.207 RESID 12 (R): CB 30.400 30.400 31.009 -0.609 RESID 12 (R): H 8.140 8.140 8.459 -0.319 RESID 13 (P): HA 4.457 4.457 4.443 0.014 RESID 13 (P): C 177.524 177.524 176.306 1.218 RESID 13 (P): CA 63.259 63.259 62.760 0.499 RESID 13 (P): CB 32.067 32.067 30.713 1.354 RESID 14 (G): N 109.192 109.192 112.179 -2.987 RESID 14 (G): C 174.227 174.227 175.466 -1.239 RESID 14 (G): CA 45.497 45.497 44.683 0.814 RESID 14 (G): H 8.467 8.467 8.133 0.334 RESID 15 (V): N 119.157 119.157 121.523 -2.366 RESID 15 (V): HA 4.081 4.081 3.921 0.160 RESID 15 (V): C 175.986 175.986 175.207 0.779 RESID 15 (V): CA 62.529 62.529 64.162 -1.633 RESID 15 (V): CB 32.491 32.491 32.039 0.452 RESID 15 (V): H 7.837 7.837 7.867 -0.030 RESID 16 (F): N 123.110 123.110 118.471 4.639 RESID 16 (F): HA 4.614 4.614 4.724 -0.110 RESID 16 (F): C 175.804 175.804 174.566 1.238 RESID 16 (F): CA 58.398 58.398 57.634 0.764 RESID 16 (F): CB 39.475 39.475 41.456 -1.981 RESID 16 (F): H 8.265 8.265 7.750 0.515 RESID 17 (R): N 122.074 122.074 122.774 -0.700 RESID 17 (R): HA 4.323 4.323 4.460 -0.137 RESID 17 (R): C 176.452 176.452 175.896 0.556 RESID 17 (R): CA 56.710 56.710 56.926 -0.216 RESID 17 (R): CB 30.937 30.937 30.445 0.492 RESID 17 (R): H 8.155 8.155 8.756 -0.601 RESID 18 (T): N 114.223 114.223 109.010 5.213 RESID 18 (T): HA 4.231 4.231 4.335 -0.104 RESID 18 (T): C 174.348 174.348 173.803 0.545 RESID 18 (T): CA 62.410 62.410 62.022 0.389 RESID 18 (T): CB 69.509 69.509 70.450 -0.941 RESID 18 (T): H 8.015 8.015 7.833 0.182 RESID 19 (R): N 120.957 120.957 122.048 -1.091 RESID 19 (R): HA 4.323 4.323 2.813 1.510 RESID 19 (R): C 175.986 175.986 175.526 0.460 RESID 19 (R): CA 56.093 56.093 55.448 0.645 RESID 19 (R): CB 30.480 30.480 28.555 1.925 RESID 19 (R): H 8.080 8.080 8.103 -0.023 RESID 20 (G): N 107.963 107.963 105.657 2.306 RESID 20 (G): C 173.802 173.802 173.433 0.369 RESID 20 (G): CA 45.273 45.273 45.151 0.122 RESID 20 (G): H 8.241 8.241 8.334 -0.093 RESID 21 (L): N 121.181 121.181 121.770 -0.589 RESID 21 (L): HA 4.770 4.770 4.490 0.280 RESID 21 (L): C 178.414 178.414 177.103 1.311 RESID 21 (L): CA 54.677 54.677 54.563 0.114 RESID 21 (L): CB 43.142 43.142 43.103 0.039 RESID 21 (L): H 7.967 7.967 7.914 0.053 RESID 22 (T): N 114.494 114.494 117.457 -2.963 RESID 22 (T): HA 4.558 4.558 4.388 0.170 RESID 22 (T): C 175.359 175.359 175.305 0.054 RESID 22 (T): CA 61.316 61.316 60.861 0.455 RESID 22 (T): CB 71.015 71.015 70.379 0.636 RESID 22 (T): H 9.075 9.075 8.264 0.811 RESID 23 (D): N 121.204 121.204 119.349 1.855 RESID 23 (D): HA 4.485 4.485 4.465 0.020 RESID 23 (D): C 178.697 178.697 177.784 0.913 RESID 23 (D): CA 58.315 58.315 57.469 0.846 RESID 23 (D): CB 39.931 39.931 40.744 -0.813 RESID 23 (D): H 8.943 8.943 8.832 0.111 RESID 24 (E): N 119.241 119.241 120.378 -1.137 RESID 24 (E): HA 4.199 4.199 4.233 -0.034 RESID 24 (E): C 179.911 179.911 178.641 1.270 RESID 24 (E): CA 59.973 59.973 59.484 0.489 RESID 24 (E): CB 29.306 29.306 29.482 -0.176 RESID 24 (E): H 8.741 8.741 7.776 0.965 RESID 25 (E): N 121.151 121.151 121.210 -0.059 RESID 25 (E): HA 4.200 4.200 4.215 -0.015 RESID 25 (E): C 178.394 178.394 179.170 -0.776 RESID 25 (E): CA 59.178 59.178 59.039 0.139 RESID 25 (E): CB 30.873 30.873 29.621 1.252 RESID 25 (E): H 7.801 7.801 7.755 0.046 RESID 26 (Y): N 120.692 120.692 119.922 0.770 RESID 26 (Y): HA 4.184 4.184 4.168 0.016 RESID 26 (Y): C 177.483 177.483 177.392 0.091 RESID 26 (Y): CA 61.924 61.924 61.522 0.402 RESID 26 (Y): CB 37.837 37.837 38.702 -0.865 RESID 26 (Y): H 8.897 8.897 8.676 0.221 RESID 27 (D): N 118.898 118.898 119.358 -0.460 RESID 27 (D): HA 4.338 4.338 4.263 0.075 RESID 27 (D): C 178.535 178.535 178.143 0.392 RESID 27 (D): CA 57.864 57.864 57.926 -0.062 RESID 27 (D): CB 40.797 40.797 40.781 0.016 RESID 27 (D): H 8.135 8.135 7.779 0.356 RESID 28 (E): N 121.020 121.020 120.562 0.458 RESID 28 (E): HA 4.101 4.101 4.030 0.071 RESID 28 (E): C 178.394 178.394 178.435 -0.041 RESID 28 (E): CA 59.450 59.450 59.005 0.445 RESID 28 (E): CB 29.231 29.231 29.367 -0.136 RESID 28 (E): H 7.655 7.655 8.226 -0.571 RESID 29 (F): N 121.567 121.567 120.456 1.111 RESID 29 (F): HA 3.765 3.765 3.798 -0.033 RESID 29 (F): C 176.169 176.169 177.033 -0.864 RESID 29 (F): CA 61.371 61.371 60.543 0.828 RESID 29 (F): CB 37.588 37.588 38.366 -0.778 RESID 29 (F): H 8.471 8.471 8.011 0.460 RESID 30 (K): N 118.916 118.916 119.553 -0.637 RESID 30 (K): HA 3.137 3.137 3.376 -0.239 RESID 30 (K): C 179.445 179.445 178.794 0.651 RESID 30 (K): CA 60.346 60.346 59.921 0.425 RESID 30 (K): CB 31.992 31.992 31.963 0.029 RESID 30 (K): H 8.287 8.287 8.135 0.152 RESID 31 (K): N 120.113 120.113 119.024 1.089 RESID 31 (K): HA 4.018 4.018 3.899 0.119 RESID 31 (K): C 179.918 179.918 179.272 0.646 RESID 31 (K): CA 59.700 59.700 59.749 -0.049 RESID 31 (K): CB 32.300 32.300 32.230 0.070 RESID 31 (K): H 7.690 7.690 8.230 -0.540 RESID 32 (R): N 121.200 121.200 118.021 3.179 RESID 32 (R): HA 3.893 3.893 3.806 0.087 RESID 32 (R): C 178.990 178.990 178.847 0.143 RESID 32 (R): CA 59.452 59.452 59.602 -0.150 RESID 32 (R): CB 31.284 31.284 30.073 1.211 RESID 32 (R): H 8.299 8.299 8.313 -0.014 RESID 33 (R): N 120.223 120.223 120.447 -0.224 RESID 33 (R): HA 3.698 3.698 3.973 -0.275 RESID 33 (R): C 178.697 178.697 177.789 0.908 RESID 33 (R): CA 59.607 59.607 59.235 0.372 RESID 33 (R): CB 29.570 29.570 29.765 -0.195 RESID 33 (R): H 8.704 8.704 8.348 0.356 RESID 34 (E): N 119.860 119.860 119.234 0.626 RESID 34 (E): HA 4.046 4.046 3.972 0.074 RESID 34 (E): C 179.850 179.850 179.379 0.471 RESID 34 (E): CA 59.210 59.210 59.395 -0.185 RESID 34 (E): CB 29.380 29.380 29.312 0.068 RESID 34 (E): H 7.941 7.941 8.466 -0.525 RESID 35 (S): N 115.261 115.261 115.863 -0.602 RESID 35 (S): HA 4.378 4.378 4.247 0.131 RESID 35 (S): C 175.339 175.339 176.072 -0.733 RESID 35 (S): CA 60.068 60.068 60.579 -0.511 RESID 35 (S): CB 63.321 63.321 63.066 0.255 RESID 35 (S): H 7.813 7.813 7.816 -0.003 RESID 36 (R): N 119.557 119.557 119.384 0.173 RESID 36 (R): HA 4.439 4.439 4.428 0.011 RESID 36 (R): C 177.524 177.524 176.010 1.514 RESID 36 (R): CA 55.794 55.794 54.911 0.883 RESID 36 (R): CB 30.276 30.276 30.314 -0.038 RESID 36 (R): H 7.459 7.459 7.351 0.108 RESID 37 (G): N 109.722 109.722 106.387 3.335 RESID 37 (G): C 175.117 175.117 174.987 0.130 RESID 37 (G): CA 46.691 46.691 45.403 1.288 RESID 37 (G): H 7.981 7.981 8.168 -0.187 RESID 38 (G): N 104.904 104.904 106.246 -1.342 RESID 38 (G): C 174.489 174.489 175.143 -0.654 RESID 38 (G): CA 45.012 45.012 44.977 0.035 RESID 38 (G): H 8.271 8.271 8.590 -0.319 RESID 39 (K): N 122.169 122.169 122.940 -0.771 RESID 39 (K): HA 4.515 4.515 4.443 0.072 RESID 39 (K): C 174.995 174.995 174.990 0.005 RESID 39 (K): CA 55.622 55.622 55.595 0.027 RESID 39 (K): CB 30.846 30.846 31.757 -0.911 RESID 39 (K): H 7.471 7.471 7.536 -0.065 RESID 40 (Y): N 123.749 123.749 123.344 0.405 RESID 40 (Y): HA 4.893 4.893 4.708 0.185 RESID 40 (Y): C 173.883 173.883 173.726 0.157 RESID 40 (Y): CA 58.629 58.629 57.110 1.519 RESID 40 (Y): CB 40.871 40.871 40.446 0.425 RESID 40 (Y): H 7.687 7.687 7.872 -0.185 RESID 41 (S): N 124.561 124.561 121.966 2.595 RESID 41 (S): HA 5.061 5.061 4.668 0.393 RESID 41 (S): C 175.258 175.258 175.327 -0.069 RESID 41 (S): CA 56.913 56.913 57.772 -0.859 RESID 41 (S): CB 67.136 67.136 64.301 2.835 RESID 41 (S): H 9.246 9.246 8.474 0.772 RESID 42 (I): N 122.298 122.298 122.158 0.140 RESID 42 (I): HA 3.384 3.384 3.112 0.272 RESID 42 (I): C 176.573 176.573 176.254 0.319 RESID 42 (I): CA 63.317 63.317 63.839 -0.522 RESID 42 (I): CB 37.290 37.290 37.478 -0.188 RESID 42 (I): H 8.848 8.848 8.632 0.216 RESID 43 (D): N 118.987 118.987 118.037 0.950 RESID 43 (D): HA 4.317 4.317 4.277 0.040 RESID 43 (D): C 178.940 178.940 177.949 0.991 RESID 43 (D): CA 57.809 57.809 57.301 0.508 RESID 43 (D): CB 40.722 40.722 39.182 1.540 RESID 43 (D): H 7.673 7.673 8.717 -1.044 RESID 44 (D): N 121.961 121.961 119.755 2.206 RESID 44 (D): HA 4.259 4.259 4.374 -0.115 RESID 44 (D): C 177.564 177.564 178.071 -0.507 RESID 44 (D): CA 57.624 57.624 56.972 0.652 RESID 44 (D): CB 41.244 41.244 40.027 1.217 RESID 44 (D): H 7.610 7.610 8.383 -0.773 RESID 45 (Y): N 121.352 121.352 121.887 -0.535 RESID 45 (Y): HA 4.676 4.676 4.520 0.156 RESID 45 (Y): C 177.362 177.362 177.594 -0.232 RESID 45 (Y): CA 60.703 60.703 60.865 -0.162 RESID 45 (Y): CB 38.747 38.747 38.919 -0.172 RESID 45 (Y): H 7.750 7.750 7.233 0.517 RESID 46 (L): N 118.650 118.650 118.838 -0.188 RESID 46 (L): HA 3.697 3.697 3.666 0.031 RESID 46 (L): C 179.850 179.850 179.023 0.827 RESID 46 (L): CA 57.807 57.807 57.433 0.374 RESID 46 (L): CB 41.205 41.205 41.225 -0.020 RESID 46 (L): H 8.544 8.544 8.880 -0.336 RESID 47 (A): N 121.991 121.991 121.954 0.037 RESID 47 (A): HA 4.190 4.190 3.980 0.210 RESID 47 (A): C 180.457 180.457 178.997 1.460 RESID 47 (A): CA 55.048 55.048 55.435 -0.387 RESID 47 (A): CB 18.337 18.337 18.076 0.261 RESID 47 (A): H 7.716 7.716 7.904 -0.188 RESID 48 (D): N 120.788 120.788 118.182 2.606 RESID 48 (D): HA 4.505 4.505 4.427 0.078 RESID 48 (D): C 178.596 178.596 178.131 0.465 RESID 48 (D): CA 57.361 57.361 56.499 0.862 RESID 48 (D): CB 40.076 40.076 40.998 -0.922 RESID 48 (D): H 8.316 8.316 7.558 0.758 RESID 49 (R): N 120.274 120.274 120.130 0.144 RESID 49 (R): HA 3.952 3.952 4.044 -0.092 RESID 49 (R): C 178.454 178.454 178.003 0.451 RESID 49 (R): CA 58.133 58.133 58.844 -0.711 RESID 49 (R): CB 29.231 29.231 30.122 -0.891 RESID 49 (R): H 8.459 8.459 8.200 0.259 RESID 50 (E): N 118.834 118.834 118.738 0.096 RESID 50 (E): HA 4.101 4.101 4.013 0.088 RESID 50 (E): C 178.353 178.353 178.990 -0.637 RESID 50 (E): CA 58.928 58.928 59.107 -0.179 RESID 50 (E): CB 29.530 29.530 28.832 0.698 RESID 50 (E): H 7.734 7.734 8.152 -0.418 RESID 51 (R): N 119.239 119.239 119.182 0.057 RESID 51 (R): HA 4.240 4.240 4.031 0.209 RESID 51 (R): C 178.370 178.370 178.709 -0.339 RESID 51 (R): CA 58.105 58.105 58.488 -0.383 RESID 51 (R): CB 30.649 30.649 29.521 1.128 RESID 51 (R): H 7.694 7.694 7.506 0.188 RESID 52 (E): N 119.667 119.667 119.335 0.332 RESID 52 (E): HA 4.099 4.099 3.975 0.124 RESID 52 (E): C 178.370 178.370 179.044 -0.674 RESID 52 (E): CA 58.538 58.538 59.197 -0.659 RESID 52 (E): CB 29.661 29.661 29.091 0.570 RESID 52 (E): H 8.299 8.299 7.834 0.465 RESID 53 (E): N 119.152 119.152 117.922 1.230 RESID 53 (E): HA 4.210 4.210 4.018 0.192 RESID 53 (E): C 177.740 177.740 179.220 -1.480 RESID 53 (E): CA 58.172 58.172 59.115 -0.943 RESID 53 (E): CB 29.530 29.530 29.133 0.397 RESID 53 (E): H 8.098 8.098 7.827 0.271 RESID 54 (E): N 120.097 120.097 118.850 1.247 RESID 54 (E): HA 4.212 4.212 4.201 0.011 RESID 54 (E): C 177.443 177.443 178.237 -0.794 RESID 54 (E): CA 58.081 58.081 57.819 0.262 RESID 54 (E): CB 29.788 29.788 29.476 0.312 RESID 54 (E): H 7.968 7.968 7.710 0.258 RESID 55 (L): N 120.563 120.563 118.142 2.421 RESID 55 (L): HA 4.288 4.288 4.223 0.065 RESID 55 (L): C 177.735 177.735 177.939 -0.204 RESID 55 (L): CA 56.070 56.070 55.472 0.598 RESID 55 (L): CB 42.062 42.062 41.802 0.260 RESID 55 (L): H 7.905 7.905 7.593 0.312 RESID 56 (L): N 121.250 121.250 119.032 2.218 RESID 56 (L): HA 4.312 4.312 4.144 0.168 RESID 56 (L): C 177.726 177.726 177.736 -0.010 RESID 56 (L): CA 55.979 55.979 57.011 -1.032 RESID 56 (L): CB 42.635 42.635 42.252 0.383 RESID 56 (L): H 7.859 7.859 7.239 0.620 RESID 57 (E): N 120.632 120.632 118.229 2.403 RESID 57 (E): HA 4.283 4.283 4.402 -0.119 RESID 57 (E): C 176.553 176.553 175.635 0.918 RESID 57 (E): CA 57.076 57.076 55.017 2.059 RESID 57 (E): CB 30.052 30.052 28.680 1.371 RESID 57 (E): H 8.153 8.153 8.060 0.093 RESID 58 (R): N 121.282 121.282 127.005 -5.723 RESID 58 (R): HA 4.372 4.372 4.316 0.056 RESID 58 (R): C 176.169 176.169 176.848 -0.679 RESID 58 (R): CA 56.344 56.344 56.263 0.081 RESID 58 (R): CB 31.102 31.102 29.664 1.438 RESID 58 (R): H 8.146 8.146 8.353 -0.207 RESID 59 (D): N 121.619 121.619 126.011 -4.392 RESID 59 (D): HA 4.639 4.639 4.488 0.151 RESID 59 (D): C 176.553 176.553 177.028 -0.475 RESID 59 (D): CA 54.768 54.768 57.732 -2.964 RESID 59 (D): CB 41.256 41.256 40.677 0.579 RESID 59 (D): H 8.386 8.386 8.288 0.098 RESID 60 (E): N 121.214 121.214 116.743 4.471 RESID 60 (E): HA 4.273 4.273 4.008 0.265 RESID 60 (E): C 176.876 176.876 177.634 -0.758 RESID 60 (E): CA 57.361 57.361 58.131 -0.770 RESID 60 (E): CB 30.425 30.425 28.625 1.800 RESID 60 (E): H 8.372 8.372 8.512 -0.140 RESID 61 (E): N 121.077 121.077 121.081 -0.004 RESID 61 (E): HA 4.210 4.210 4.176 0.034 RESID 61 (E): C 176.832 176.832 177.281 -0.449 RESID 61 (E): CA 57.734 57.734 58.939 -1.205 RESID 61 (E): CB 30.425 30.425 30.268 0.157 RESID 61 (E): H 8.384 8.384 7.979 0.405 RESID 62 (E): N 121.155 121.155 116.275 4.880 RESID 62 (E): HA 4.249 4.249 4.635 -0.386 RESID 62 (E): C 176.432 176.432 174.980 1.452 RESID 62 (E): CA 57.137 57.137 57.422 -0.285 RESID 62 (E): CB 30.425 30.425 31.195 -0.770 RESID 62 (E): H 8.300 8.300 7.879 0.421 RESID 63 (A): N 124.607 124.607 122.247 2.360 RESID 63 (A): HA 4.293 4.293 4.548 -0.255 RESID 63 (A): C 177.483 177.483 176.727 0.756 RESID 63 (A): CA 52.915 52.915 51.622 1.293 RESID 63 (A): CB 19.070 19.070 17.809 1.261 RESID 63 (A): H 8.178 8.178 8.467 -0.289 RESID 64 (I): N 118.941 118.941 119.613 -0.672 RESID 64 (I): HA 4.076 4.076 4.146 -0.070 RESID 64 (I): C 176.047 176.047 176.789 -0.742 RESID 64 (I): CA 61.342 61.342 62.324 -0.982 RESID 64 (I): CB 38.700 38.700 39.155 -0.455 RESID 64 (I): H 7.872 7.872 7.883 -0.011 RESID 65 (F): N 122.809 122.809 117.584 5.225 RESID 65 (F): HA 4.615 4.615 5.026 -0.411 RESID 65 (F): C 176.270 176.270 176.300 -0.030 RESID 65 (F): CA 57.807 57.807 57.195 0.612 RESID 65 (F): CB 39.827 39.827 38.944 0.883 RESID 65 (F): H 8.188 8.188 8.397 -0.209 RESID 66 (G): N 110.278 110.278 108.131 2.147 RESID 66 (G): C 173.802 173.802 172.527 1.275 RESID 66 (G): CA 45.391 45.391 44.816 0.575 RESID 66 (G): H 8.213 8.213 7.289 0.924 RESID 67 (D): N 120.510 120.510 119.951 0.559 RESID 67 (D): HA 4.599 4.599 4.573 0.026 RESID 67 (D): C 176.897 176.897 177.082 -0.185 RESID 67 (D): CA 54.425 54.425 54.502 -0.077 RESID 67 (D): CB 41.265 41.265 41.581 -0.316 RESID 67 (D): H 8.254 8.254 8.254 -0.000 RESID 68 (G): N 108.789 108.789 107.427 1.362 RESID 68 (G): C 174.307 174.307 174.284 0.023 RESID 68 (G): CA 46.020 46.020 44.764 1.256 RESID 68 (G): H 8.342 8.342 7.743 0.599 RESID 69 (F): N 119.903 119.903 118.797 1.106 RESID 69 (F): HA 4.599 4.599 5.062 -0.463 RESID 69 (F): C 176.432 176.432 175.978 0.454 RESID 69 (F): CA 58.146 58.146 55.230 2.916 RESID 69 (F): CB 39.339 39.339 38.956 0.383 RESID 69 (F): H 8.178 8.178 7.834 0.344 RESID 70 (G): N 110.089 110.089 110.042 0.047 RESID 70 (G): C 174.227 174.227 173.914 0.313 RESID 70 (G): CA 45.628 45.628 45.048 0.580 RESID 70 (G): H 8.382 8.382 8.586 -0.204 RESID 71 (L): N 121.600 121.600 120.824 0.776 RESID 71 (L): HA 4.290 4.290 4.453 -0.163 RESID 71 (L): C 177.645 177.645 177.501 0.144 RESID 71 (L): CA 55.500 55.500 57.053 -1.553 RESID 71 (L): CB 42.400 42.400 42.851 -0.451 RESID 71 (L): H 8.069 8.069 7.744 0.325 RESID 72 (K): N 121.214 121.214 117.100 4.114 RESID 72 (K): HA 4.283 4.283 4.444 -0.161 RESID 72 (K): C 176.553 176.553 177.149 -0.596 RESID 72 (K): CA 56.594 56.594 56.695 -0.101 RESID 72 (K): CB 32.765 32.765 32.508 0.257 RESID 72 (K): H 8.372 8.372 8.379 -0.007 RESID 73 (A): N 124.187 124.187 120.886 3.301 RESID 73 (A): HA 4.347 4.347 4.258 0.089 RESID 73 (A): C 178.009 178.009 178.319 -0.310 RESID 73 (A): CA 52.597 52.597 53.169 -0.572 RESID 73 (A): CB 19.239 19.239 18.521 0.718 RESID 73 (A): H 8.188 8.188 7.973 0.215 RESID 74 (T): N 112.973 112.973 111.700 1.273 RESID 74 (T): HA 4.339 4.339 4.171 0.168 RESID 74 (T): C 174.753 174.753 175.506 -0.753 RESID 74 (T): CA 62.046 62.046 63.956 -1.910 RESID 74 (T): CB 69.779 69.779 69.282 0.497 RESID 74 (T): H 8.054 8.054 7.725 0.329 RESID 75 (R): N 123.112 123.112 120.154 2.958 RESID 75 (R): HA 4.371 4.371 4.555 -0.184 RESID 75 (R): C 176.411 176.411 175.173 1.238 RESID 75 (R): CA 56.801 56.801 55.999 0.802 RESID 75 (R): CB 30.798 30.798 31.094 -0.296 RESID 75 (R): H 8.296 8.296 8.215 0.081 RESID 76 (R): N 121.977 121.977 120.112 1.865 RESID 76 (R): HA 4.362 4.362 4.549 -0.187 RESID 76 (R): C 176.411 176.411 175.676 0.735 RESID 76 (R): CA 56.689 56.689 54.974 1.715 RESID 76 (R): CB 30.873 30.873 30.988 -0.115 RESID 76 (R): H 8.360 8.360 8.658 -0.298 RESID 77 (S): N 116.981 116.981 118.761 -1.780 RESID 77 (S): HA 4.483 4.483 4.395 0.088 RESID 77 (S): C 174.672 174.672 174.580 0.092 RESID 77 (S): CA 58.497 58.497 58.981 -0.484 RESID 77 (S): CB 63.839 63.839 63.148 0.691 RESID 77 (S): H 8.325 8.325 8.147 0.178 RESID 78 (R): N 123.324 123.324 125.946 -2.622 RESID 78 (R): HA 4.377 4.377 4.294 0.083 RESID 78 (R): C 176.492 176.492 176.378 0.114 RESID 78 (R): CA 56.619 56.619 56.082 0.537 RESID 78 (R): CB 30.873 30.873 30.359 0.514 RESID 78 (R): H 8.421 8.421 8.549 -0.128 RESID 79 (K): N 122.352 122.352 117.956 4.396 RESID 79 (K): HA 4.266 4.266 3.942 0.324 RESID 79 (K): C 176.472 176.472 175.582 0.890 RESID 79 (K): CA 57.076 57.076 56.650 0.426 RESID 79 (K): CB 33.186 33.186 29.911 3.275 RESID 79 (K): H 8.300 8.300 8.750 -0.450 RESID 80 (A): N 124.816 124.816 122.928 1.888 RESID 80 (A): HA 4.308 4.308 4.415 -0.107 RESID 80 (A): C 177.787 177.787 177.904 -0.117 RESID 80 (A): CA 52.597 52.597 51.858 0.739 RESID 80 (A): CB 19.180 19.180 18.690 0.490 RESID 80 (A): H 8.269 8.269 7.814 0.455 RESID 81 (E): N 120.243 120.243 122.220 -1.977 RESID 81 (E): HA 4.278 4.278 3.922 0.356 RESID 81 (E): C 176.614 176.614 174.988 1.626 RESID 81 (E): CA 56.893 56.893 57.053 -0.160 RESID 81 (E): CB 30.374 30.374 28.679 1.695 RESID 81 (E): H 8.283 8.283 8.804 -0.521 RESID 82 (R): N 121.743 121.743 122.650 -0.907 RESID 82 (R): HA 4.378 4.378 4.428 -0.050 RESID 82 (R): C 175.946 175.946 175.081 0.865 RESID 82 (R): CA 56.047 56.047 55.931 0.116 RESID 82 (R): CB 30.757 30.757 30.780 -0.023 RESID 82 (R): H 8.256 8.256 8.451 -0.195 RESID 83 (A): N 125.049 125.049 128.180 -3.131 RESID 83 (A): HA 4.313 4.313 4.417 -0.104 RESID 83 (A): C 177.322 177.322 177.949 -0.627 RESID 83 (A): CA 52.872 52.872 53.036 -0.164 RESID 83 (A): CB 19.239 19.239 19.633 -0.394 RESID 83 (A): H 8.241 8.241 8.533 -0.292 RESID 84 (K): N 121.088 121.088 120.774 0.314 RESID 84 (K): HA 4.286 4.286 4.649 -0.363 RESID 84 (K): C 175.460 175.460 174.812 0.648 RESID 84 (K): CA 56.316 56.316 56.349 -0.033 RESID 84 (K): CB 32.923 32.923 30.492 2.431 RESID 84 (K): H 8.186 8.186 8.531 -0.345 N HA C CA CB H RESID 13 (P): ----- 0.014 1.218 0.499 1.354 ----- RESID 14 (G): -2.987 ----- -1.239 0.814 ----- 0.334 RESID 15 (V): -2.366 0.160 0.779 -1.633 0.452 -0.030 RESID 16 (F): 4.639 -0.110 1.238 0.764 -1.981 0.515 RESID 17 (R): -0.700 -0.137 0.556 -0.216 0.492 -0.601 RESID 18 (T): 5.213 -0.104 0.545 0.389 -0.941 0.182 RESID 19 (R): -1.091 1.510 0.460 0.645 1.925 -0.023 RESID 20 (G): 2.306 ----- 0.369 0.122 ----- -0.093 RESID 21 (L): -0.589 0.280 1.311 0.114 0.039 0.053 RESID 22 (T): -2.963 0.170 0.054 0.455 0.636 0.811 RESID 23 (D): 1.855 0.020 0.913 0.846 -0.813 0.111 RESID 24 (E): -1.137 -0.034 1.270 0.489 -0.176 0.965 RESID 25 (E): -0.059 -0.015 -0.776 0.139 1.252 0.046 RESID 26 (Y): 0.770 0.016 0.091 0.402 -0.865 0.221 RESID 27 (D): -0.460 0.075 0.392 -0.062 0.016 0.356 RESID 28 (E): 0.458 0.071 -0.041 0.445 -0.136 -0.571 RESID 29 (F): 1.111 -0.033 -0.864 0.828 -0.778 0.460 RESID 30 (K): -0.637 -0.239 0.651 0.425 0.029 0.152 RESID 31 (K): 1.089 0.119 0.646 -0.049 0.070 -0.540 RESID 32 (R): 3.179 0.087 0.143 -0.150 1.211 -0.014 RESID 33 (R): -0.224 -0.275 0.908 0.372 -0.195 0.356 RESID 34 (E): 0.626 0.074 0.471 -0.185 0.068 -0.525 RESID 35 (S): -0.602 0.131 -0.733 -0.511 0.255 -0.003 RESID 36 (R): 0.173 0.011 1.514 0.883 -0.038 0.108 RESID 37 (G): 3.335 ----- 0.130 1.288 ----- -0.187 RESID 38 (G): -1.342 ----- -0.654 0.035 ----- -0.319 RESID 39 (K): -0.771 0.072 0.005 0.027 -0.911 -0.065 RESID 40 (Y): 0.405 0.185 0.157 1.519 0.425 -0.185 RESID 41 (S): 2.595 0.393 -0.069 -0.859 2.835 0.772 RESID 42 (I): 0.140 0.272 0.319 -0.522 -0.188 0.216 RESID 43 (D): 0.950 0.040 0.991 0.508 1.540 -1.044 RESID 44 (D): 2.206 -0.115 -0.507 0.652 1.217 -0.773 RESID 45 (Y): -0.535 0.156 -0.232 -0.162 -0.172 0.517 RESID 46 (L): -0.188 0.031 0.827 0.374 -0.020 -0.336 RESID 47 (A): 0.037 0.210 1.460 -0.387 0.261 -0.188 RESID 48 (D): 2.606 0.078 0.465 0.862 -0.922 0.758 RESID 49 (R): 0.144 -0.092 0.451 -0.711 -0.891 0.259 RESID 50 (E): 0.096 0.088 -0.637 -0.179 0.698 -0.418 RESID 51 (R): 0.057 0.209 -0.339 -0.383 1.128 0.188 RESID 52 (E): 0.332 0.124 -0.674 -0.659 0.570 0.465 RESID 53 (E): 1.230 0.192 -1.480 -0.943 0.397 0.271 RESID 54 (E): 1.247 0.011 -0.794 0.262 0.312 0.258 RESID 55 (L): 2.421 0.065 -0.204 0.598 0.260 0.312 RESID 56 (L): 2.218 0.168 -0.010 -1.032 0.383 0.620 RESID 57 (E): 2.403 -0.119 0.918 2.059 1.371 0.093 RESID 58 (R): -5.723 0.056 -0.679 0.081 1.438 -0.207 RESID 59 (D): -4.392 0.151 -0.475 -2.964 0.579 0.098 RESID 60 (E): 4.471 0.265 -0.758 -0.770 1.800 -0.140 RESID 61 (E): -0.004 0.034 -0.449 -1.205 0.157 0.405 RESID 62 (E): 4.880 -0.386 1.452 -0.285 -0.770 0.421 RESID 63 (A): 2.360 -0.255 0.756 1.293 1.261 -0.289 RESID 64 (I): -0.672 -0.070 -0.742 -0.982 -0.455 -0.011 RESID 65 (F): 5.225 -0.411 -0.030 0.612 0.883 -0.209 RESID 66 (G): 2.147 ----- 1.275 0.575 ----- 0.924 RESID 67 (D): 0.559 0.026 -0.185 -0.077 -0.316 -0.000 RESID 68 (G): 1.362 ----- 0.023 1.256 ----- 0.599 RESID 69 (F): 1.106 -0.463 0.454 2.916 0.383 0.344 RESID 70 (G): 0.047 ----- 0.313 0.580 ----- -0.204 RESID 71 (L): 0.776 -0.163 0.144 -1.553 -0.451 0.325 RESID 72 (K): 4.114 -0.161 -0.596 -0.101 0.257 -0.007 RESID 73 (A): 3.301 0.089 -0.310 -0.572 0.718 0.215 RESID 74 (T): 1.273 0.168 -0.753 -1.910 0.497 0.329 RESID 75 (R): 2.958 -0.184 1.238 0.802 -0.296 0.081 RESID 76 (R): 1.865 -0.187 0.735 1.715 -0.115 -0.298 RESID 77 (S): -1.780 0.088 0.092 -0.484 0.691 0.178 RESID 78 (R): -2.622 0.083 0.114 0.537 0.514 -0.128 RESID 79 (K): 4.396 0.324 0.890 0.426 3.275 -0.450 RESID 80 (A): 1.888 -0.107 -0.117 0.739 0.490 0.455 RESID 81 (E): -1.977 0.356 1.626 -0.160 1.695 -0.521 RESID 82 (R): -0.907 -0.050 0.865 0.116 -0.023 -0.195 RESID 83 (A): -3.131 -0.104 -0.627 -0.164 -0.394 -0.292 RESID 84 (K): 0.314 -0.363 0.648 -0.033 2.431 -0.345 DATA CS_STAT_INFO N RMS: 2.294 ppm Count: 72 Average Difference: -0.679 +/- 2.207 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 80 Average Difference: -0.069 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.753 ppm Count: 73 Average Difference: -0.197 +/- 0.732 ppm DATA CS_STAT_INFO CA RMS: 0.898 ppm Count: 73 Average Difference: -0.120 +/- 0.897 ppm DATA CS_STAT_INFO CB RMS: 1.006 ppm Count: 66 Average Difference: -0.361 +/- 0.946 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 72 Average Difference: -0.059 +/- 0.403 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 12 (R): N 121.400 121.400 122.539 -1.139 RESID 12 (R): HA 4.640 4.640 4.635 0.005 RESID 12 (R): C 174.242 174.242 174.197 0.045 RESID 12 (R): CA 53.900 53.900 54.130 -0.230 RESID 12 (R): CB 30.400 30.400 31.520 -1.120 RESID 12 (R): H 8.140 8.140 8.324 -0.184 RESID 13 (P): HA 4.457 4.457 4.552 -0.095 RESID 13 (P): C 177.524 177.524 177.509 0.015 RESID 13 (P): CA 63.259 63.259 63.208 0.051 RESID 13 (P): CB 32.067 32.067 31.866 0.201 RESID 14 (G): N 109.192 109.192 108.290 0.902 RESID 14 (G): C 174.227 174.227 175.864 -1.637 RESID 14 (G): CA 45.497 45.497 45.497 0.000 RESID 14 (G): H 8.467 8.467 8.592 -0.125 RESID 15 (V): N 119.157 119.157 117.660 1.497 RESID 15 (V): HA 4.081 4.081 3.931 0.150 RESID 15 (V): C 175.986 175.986 175.032 0.954 RESID 15 (V): CA 62.529 62.529 63.818 -1.289 RESID 15 (V): CB 32.491 32.491 31.442 1.049 RESID 15 (V): H 7.837 7.837 7.305 0.532 RESID 16 (F): N 123.110 123.110 120.467 2.643 RESID 16 (F): HA 4.614 4.614 4.794 -0.180 RESID 16 (F): C 175.804 175.804 173.905 1.899 RESID 16 (F): CA 58.398 58.398 55.884 2.514 RESID 16 (F): CB 39.475 39.475 39.800 -0.325 RESID 16 (F): H 8.265 8.265 7.532 0.733 RESID 17 (R): N 122.074 122.074 123.488 -1.414 RESID 17 (R): HA 4.323 4.323 4.405 -0.082 RESID 17 (R): C 176.452 176.452 176.541 -0.089 RESID 17 (R): CA 56.710 56.710 55.157 1.553 RESID 17 (R): CB 30.937 30.937 30.528 0.409 RESID 17 (R): H 8.155 8.155 7.519 0.636 RESID 18 (T): N 114.223 114.223 118.459 -4.236 RESID 18 (T): HA 4.231 4.231 3.880 0.351 RESID 18 (T): C 174.348 174.348 175.480 -1.132 RESID 18 (T): CA 62.410 62.410 63.586 -1.176 RESID 18 (T): CB 69.509 69.509 69.030 0.479 RESID 18 (T): H 8.015 8.015 8.384 -0.369 RESID 19 (R): N 120.957 120.957 119.564 1.393 RESID 19 (R): HA 4.323 4.323 3.916 0.407 RESID 19 (R): C 175.986 175.986 175.555 0.431 RESID 19 (R): CA 56.093 56.093 56.405 -0.312 RESID 19 (R): CB 30.480 30.480 28.680 1.800 RESID 19 (R): H 8.080 8.080 8.296 -0.216 RESID 20 (G): N 107.963 107.963 105.397 2.566 RESID 20 (G): C 173.802 173.802 175.064 -1.262 RESID 20 (G): CA 45.273 45.273 44.782 0.491 RESID 20 (G): H 8.241 8.241 7.766 0.475 RESID 21 (L): N 121.181 121.181 122.491 -1.310 RESID 21 (L): HA 4.770 4.770 4.304 0.466 RESID 21 (L): C 178.414 178.414 177.626 0.788 RESID 21 (L): CA 54.677 54.677 55.717 -1.040 RESID 21 (L): CB 43.142 43.142 42.324 0.818 RESID 21 (L): H 7.967 7.967 7.570 0.397 RESID 22 (T): N 114.494 114.494 117.282 -2.788 RESID 22 (T): HA 4.558 4.558 4.493 0.065 RESID 22 (T): C 175.359 175.359 175.119 0.240 RESID 22 (T): CA 61.316 61.316 60.738 0.578 RESID 22 (T): CB 71.015 71.015 70.481 0.534 RESID 22 (T): H 9.075 9.075 9.399 -0.324 RESID 23 (D): N 121.204 121.204 121.189 0.015 RESID 23 (D): HA 4.485 4.485 4.306 0.179 RESID 23 (D): C 178.697 178.697 178.285 0.412 RESID 23 (D): CA 58.315 58.315 58.393 -0.078 RESID 23 (D): CB 39.931 39.931 40.641 -0.710 RESID 23 (D): H 8.943 8.943 8.807 0.136 RESID 24 (E): N 119.241 119.241 117.108 2.133 RESID 24 (E): HA 4.199 4.199 4.089 0.110 RESID 24 (E): C 179.911 179.911 178.955 0.956 RESID 24 (E): CA 59.973 59.973 59.304 0.669 RESID 24 (E): CB 29.306 29.306 29.131 0.175 RESID 24 (E): H 8.741 8.741 8.941 -0.200 RESID 25 (E): N 121.151 121.151 121.302 -0.151 RESID 25 (E): HA 4.200 4.200 4.246 -0.046 RESID 25 (E): C 178.394 178.394 178.885 -0.491 RESID 25 (E): CA 59.178 59.178 58.901 0.277 RESID 25 (E): CB 30.873 30.873 29.965 0.908 RESID 25 (E): H 7.801 7.801 7.668 0.133 RESID 26 (Y): N 120.692 120.692 121.063 -0.371 RESID 26 (Y): HA 4.184 4.184 4.065 0.119 RESID 26 (Y): C 177.483 177.483 177.365 0.118 RESID 26 (Y): CA 61.924 61.924 61.301 0.623 RESID 26 (Y): CB 37.837 37.837 38.731 -0.894 RESID 26 (Y): H 8.897 8.897 8.924 -0.027 RESID 27 (D): N 118.898 118.898 119.417 -0.519 RESID 27 (D): HA 4.338 4.338 4.285 0.053 RESID 27 (D): C 178.535 178.535 178.117 0.418 RESID 27 (D): CA 57.864 57.864 58.104 -0.240 RESID 27 (D): CB 40.797 40.797 40.867 -0.070 RESID 27 (D): H 8.135 8.135 8.732 -0.597 RESID 28 (E): N 121.020 121.020 120.734 0.286 RESID 28 (E): HA 4.101 4.101 4.068 0.033 RESID 28 (E): C 178.394 178.394 178.605 -0.211 RESID 28 (E): CA 59.450 59.450 59.191 0.259 RESID 28 (E): CB 29.231 29.231 29.454 -0.223 RESID 28 (E): H 7.655 7.655 7.815 -0.160 RESID 29 (F): N 121.567 121.567 120.612 0.955 RESID 29 (F): HA 3.765 3.765 4.075 -0.310 RESID 29 (F): C 176.169 176.169 177.136 -0.967 RESID 29 (F): CA 61.371 61.371 60.680 0.691 RESID 29 (F): CB 37.588 37.588 38.358 -0.770 RESID 29 (F): H 8.471 8.471 8.418 0.053 RESID 30 (K): N 118.916 118.916 119.341 -0.425 RESID 30 (K): HA 3.137 3.137 3.382 -0.245 RESID 30 (K): C 179.445 179.445 178.875 0.570 RESID 30 (K): CA 60.346 60.346 59.915 0.431 RESID 30 (K): CB 31.992 31.992 31.980 0.012 RESID 30 (K): H 8.287 8.287 8.135 0.152 RESID 31 (K): N 120.113 120.113 119.316 0.797 RESID 31 (K): HA 4.018 4.018 3.938 0.080 RESID 31 (K): C 179.918 179.918 179.336 0.582 RESID 31 (K): CA 59.700 59.700 59.756 -0.056 RESID 31 (K): CB 32.300 32.300 32.264 0.036 RESID 31 (K): H 7.690 7.690 8.237 -0.547 RESID 32 (R): N 121.200 121.200 118.988 2.212 RESID 32 (R): HA 3.893 3.893 3.873 0.020 RESID 32 (R): C 178.990 178.990 178.466 0.524 RESID 32 (R): CA 59.452 59.452 59.283 0.169 RESID 32 (R): CB 31.284 31.284 30.100 1.184 RESID 32 (R): H 8.299 8.299 8.405 -0.106 RESID 33 (R): N 120.223 120.223 119.939 0.284 RESID 33 (R): HA 3.698 3.698 4.027 -0.329 RESID 33 (R): C 178.697 178.697 178.030 0.667 RESID 33 (R): CA 59.607 59.607 59.480 0.127 RESID 33 (R): CB 29.570 29.570 29.839 -0.269 RESID 33 (R): H 8.704 8.704 8.431 0.273 RESID 34 (E): N 119.860 119.860 119.005 0.855 RESID 34 (E): HA 4.046 4.046 4.011 0.035 RESID 34 (E): C 179.850 179.850 179.360 0.490 RESID 34 (E): CA 59.210 59.210 59.333 -0.123 RESID 34 (E): CB 29.380 29.380 29.299 0.081 RESID 34 (E): H 7.941 7.941 8.429 -0.488 RESID 35 (S): N 115.261 115.261 115.651 -0.390 RESID 35 (S): HA 4.378 4.378 4.273 0.105 RESID 35 (S): C 175.339 175.339 176.131 -0.792 RESID 35 (S): CA 60.068 60.068 60.586 -0.518 RESID 35 (S): CB 63.321 63.321 63.236 0.085 RESID 35 (S): H 7.813 7.813 7.927 -0.114 RESID 36 (R): N 119.557 119.557 119.615 -0.058 RESID 36 (R): HA 4.439 4.439 4.457 -0.018 RESID 36 (R): C 177.524 177.524 175.861 1.663 RESID 36 (R): CA 55.794 55.794 54.796 0.998 RESID 36 (R): CB 30.276 30.276 30.385 -0.109 RESID 36 (R): H 7.459 7.459 7.475 -0.016 RESID 37 (G): N 109.722 109.722 106.438 3.284 RESID 37 (G): C 175.117 175.117 175.341 -0.224 RESID 37 (G): CA 46.691 46.691 45.425 1.266 RESID 37 (G): H 7.981 7.981 7.669 0.312 RESID 38 (G): N 104.904 104.904 106.718 -1.814 RESID 38 (G): C 174.489 174.489 175.187 -0.698 RESID 38 (G): CA 45.012 45.012 44.983 0.028 RESID 38 (G): H 8.271 8.271 8.714 -0.443 RESID 39 (K): N 122.169 122.169 123.290 -1.121 RESID 39 (K): HA 4.515 4.515 4.467 0.048 RESID 39 (K): C 174.995 174.995 175.152 -0.157 RESID 39 (K): CA 55.622 55.622 55.713 -0.091 RESID 39 (K): CB 30.846 30.846 31.378 -0.532 RESID 39 (K): H 7.471 7.471 7.585 -0.114 RESID 40 (Y): N 123.749 123.749 122.921 0.828 RESID 40 (Y): HA 4.893 4.893 4.726 0.167 RESID 40 (Y): C 173.883 173.883 173.976 -0.093 RESID 40 (Y): CA 58.629 58.629 56.703 1.926 RESID 40 (Y): CB 40.871 40.871 40.789 0.082 RESID 40 (Y): H 7.687 7.687 8.157 -0.470 RESID 41 (S): N 124.561 124.561 122.428 2.133 RESID 41 (S): HA 5.061 5.061 4.940 0.121 RESID 41 (S): C 175.258 175.258 175.131 0.127 RESID 41 (S): CA 56.913 56.913 57.326 -0.413 RESID 41 (S): CB 67.136 67.136 65.583 1.553 RESID 41 (S): H 9.246 9.246 8.371 0.875 RESID 42 (I): N 122.298 122.298 121.377 0.921 RESID 42 (I): HA 3.384 3.384 3.074 0.310 RESID 42 (I): C 176.573 176.573 176.808 -0.235 RESID 42 (I): CA 63.317 63.317 63.624 -0.307 RESID 42 (I): CB 37.290 37.290 37.594 -0.304 RESID 42 (I): H 8.848 8.848 8.751 0.097 RESID 43 (D): N 118.987 118.987 119.946 -0.959 RESID 43 (D): HA 4.317 4.317 4.176 0.141 RESID 43 (D): C 178.940 178.940 178.016 0.924 RESID 43 (D): CA 57.809 57.809 58.819 -1.010 RESID 43 (D): CB 40.722 40.722 40.041 0.681 RESID 43 (D): H 7.673 7.673 8.562 -0.889 RESID 44 (D): N 121.961 121.961 119.731 2.230 RESID 44 (D): HA 4.259 4.259 4.410 -0.151 RESID 44 (D): C 177.564 177.564 178.148 -0.584 RESID 44 (D): CA 57.624 57.624 56.979 0.645 RESID 44 (D): CB 41.244 41.244 40.866 0.378 RESID 44 (D): H 7.610 7.610 7.634 -0.024 RESID 45 (Y): N 121.352 121.352 121.700 -0.348 RESID 45 (Y): HA 4.676 4.676 4.474 0.202 RESID 45 (Y): C 177.362 177.362 177.928 -0.566 RESID 45 (Y): CA 60.703 60.703 61.163 -0.460 RESID 45 (Y): CB 38.747 38.747 38.575 0.172 RESID 45 (Y): H 7.750 7.750 7.193 0.557 RESID 46 (L): N 118.650 118.650 119.110 -0.460 RESID 46 (L): HA 3.697 3.697 3.766 -0.069 RESID 46 (L): C 179.850 179.850 178.741 1.109 RESID 46 (L): CA 57.807 57.807 57.533 0.274 RESID 46 (L): CB 41.205 41.205 41.357 -0.152 RESID 46 (L): H 8.544 8.544 8.830 -0.286 RESID 47 (A): N 121.991 121.991 121.729 0.262 RESID 47 (A): HA 4.190 4.190 3.932 0.258 RESID 47 (A): C 180.457 180.457 179.532 0.925 RESID 47 (A): CA 55.048 55.048 55.202 -0.154 RESID 47 (A): CB 18.337 18.337 18.040 0.297 RESID 47 (A): H 7.716 7.716 8.279 -0.563 RESID 48 (D): N 120.788 120.788 118.714 2.074 RESID 48 (D): HA 4.505 4.505 4.389 0.116 RESID 48 (D): C 178.596 178.596 178.178 0.418 RESID 48 (D): CA 57.361 57.361 56.458 0.903 RESID 48 (D): CB 40.076 40.076 41.070 -0.994 RESID 48 (D): H 8.316 8.316 7.640 0.676 RESID 49 (R): N 120.274 120.274 120.420 -0.146 RESID 49 (R): HA 3.952 3.952 3.885 0.067 RESID 49 (R): C 178.454 178.454 178.388 0.066 RESID 49 (R): CA 58.133 58.133 58.837 -0.705 RESID 49 (R): CB 29.231 29.231 29.954 -0.723 RESID 49 (R): H 8.459 8.459 8.178 0.281 RESID 50 (E): N 118.834 118.834 116.431 2.403 RESID 50 (E): HA 4.101 4.101 4.043 0.058 RESID 50 (E): C 178.353 178.353 178.473 -0.120 RESID 50 (E): CA 58.928 58.928 59.011 -0.083 RESID 50 (E): CB 29.530 29.530 29.143 0.387 RESID 50 (E): H 7.734 7.734 8.091 -0.357 RESID 51 (R): N 119.239 119.239 117.124 2.115 RESID 51 (R): HA 4.240 4.240 4.310 -0.070 RESID 51 (R): C 178.370 178.370 178.443 -0.073 RESID 51 (R): CA 58.105 58.105 57.959 0.146 RESID 51 (R): CB 30.649 30.649 31.030 -0.381 RESID 51 (R): H 7.694 7.694 7.616 0.078 RESID 52 (E): N 119.667 119.667 120.094 -0.427 RESID 52 (E): HA 4.099 4.099 3.965 0.134 RESID 52 (E): C 178.370 178.370 178.480 -0.110 RESID 52 (E): CA 58.538 58.538 59.313 -0.775 RESID 52 (E): CB 29.661 29.661 29.218 0.443 RESID 52 (E): H 8.299 8.299 8.272 0.027 RESID 53 (E): N 119.152 119.152 118.024 1.128 RESID 53 (E): HA 4.210 4.210 4.049 0.161 RESID 53 (E): C 177.740 177.740 178.893 -1.153 RESID 53 (E): CA 58.172 58.172 58.958 -0.786 RESID 53 (E): CB 29.530 29.530 29.358 0.172 RESID 53 (E): H 8.098 8.098 7.764 0.334 RESID 54 (E): N 120.097 120.097 116.821 3.276 RESID 54 (E): HA 4.212 4.212 4.299 -0.087 RESID 54 (E): C 177.443 177.443 178.207 -0.764 RESID 54 (E): CA 58.081 58.081 57.933 0.148 RESID 54 (E): CB 29.788 29.788 29.885 -0.097 RESID 54 (E): H 7.968 7.968 7.763 0.205 RESID 55 (L): N 120.563 120.563 120.029 0.534 RESID 55 (L): HA 4.288 4.288 4.335 -0.047 RESID 55 (L): C 177.735 177.735 177.469 0.266 RESID 55 (L): CA 56.070 56.070 55.364 0.706 RESID 55 (L): CB 42.062 42.062 42.004 0.058 RESID 55 (L): H 7.905 7.905 7.312 0.593 RESID 56 (L): N 121.250 121.250 117.031 4.219 RESID 56 (L): HA 4.312 4.312 4.279 0.033 RESID 56 (L): C 177.726 177.726 176.673 1.053 RESID 56 (L): CA 55.979 55.979 55.302 0.677 RESID 56 (L): CB 42.635 42.635 41.992 0.643 RESID 56 (L): H 7.859 7.859 7.397 0.462 RESID 57 (E): N 120.632 120.632 117.931 2.701 RESID 57 (E): HA 4.283 4.283 4.488 -0.205 RESID 57 (E): C 176.553 176.553 175.266 1.287 RESID 57 (E): CA 57.076 57.076 55.954 1.122 RESID 57 (E): CB 30.052 30.052 30.364 -0.312 RESID 57 (E): H 8.153 8.153 7.430 0.723 RESID 58 (R): N 121.282 121.282 123.217 -1.935 RESID 58 (R): HA 4.372 4.372 4.504 -0.132 RESID 58 (R): C 176.169 176.169 175.302 0.867 RESID 58 (R): CA 56.344 56.344 56.607 -0.263 RESID 58 (R): CB 31.102 31.102 32.875 -1.773 RESID 58 (R): H 8.146 8.146 9.097 -0.951 RESID 59 (D): N 121.619 121.619 115.224 6.395 RESID 59 (D): HA 4.639 4.639 4.783 -0.144 RESID 59 (D): C 176.553 176.553 176.017 0.536 RESID 59 (D): CA 54.768 54.768 55.380 -0.612 RESID 59 (D): CB 41.256 41.256 41.541 -0.285 RESID 59 (D): H 8.386 8.386 9.105 -0.719 RESID 60 (E): N 121.214 121.214 118.784 2.430 RESID 60 (E): HA 4.273 4.273 4.226 0.047 RESID 60 (E): C 176.876 176.876 177.696 -0.820 RESID 60 (E): CA 57.361 57.361 57.954 -0.593 RESID 60 (E): CB 30.425 30.425 29.523 0.902 RESID 60 (E): H 8.372 8.372 8.490 -0.118 RESID 61 (E): N 121.077 121.077 118.565 2.512 RESID 61 (E): HA 4.210 4.210 4.193 0.017 RESID 61 (E): C 176.832 176.832 177.226 -0.394 RESID 61 (E): CA 57.734 57.734 57.504 0.230 RESID 61 (E): CB 30.425 30.425 29.714 0.711 RESID 61 (E): H 8.384 8.384 8.676 -0.292 RESID 62 (E): N 121.155 121.155 116.945 4.210 RESID 62 (E): HA 4.249 4.249 3.647 0.602 RESID 62 (E): C 176.432 176.432 175.017 1.415 RESID 62 (E): CA 57.137 57.137 55.049 2.088 RESID 62 (E): CB 30.425 30.425 31.906 -1.481 RESID 62 (E): H 8.300 8.300 7.723 0.577 RESID 63 (A): N 124.607 124.607 122.661 1.946 RESID 63 (A): HA 4.293 4.293 4.144 0.149 RESID 63 (A): C 177.483 177.483 176.506 0.977 RESID 63 (A): CA 52.915 52.915 52.758 0.157 RESID 63 (A): CB 19.070 19.070 17.168 1.902 RESID 63 (A): H 8.178 8.178 8.571 -0.393 RESID 64 (I): N 118.941 118.941 120.041 -1.100 RESID 64 (I): HA 4.076 4.076 4.064 0.012 RESID 64 (I): C 176.047 176.047 176.735 -0.688 RESID 64 (I): CA 61.342 61.342 62.539 -1.197 RESID 64 (I): CB 38.700 38.700 38.677 0.023 RESID 64 (I): H 7.872 7.872 8.052 -0.180 RESID 65 (F): N 122.809 122.809 117.280 5.529 RESID 65 (F): HA 4.615 4.615 4.795 -0.180 RESID 65 (F): C 176.270 176.270 175.735 0.535 RESID 65 (F): CA 57.807 57.807 57.280 0.527 RESID 65 (F): CB 39.827 39.827 38.837 0.990 RESID 65 (F): H 8.188 8.188 8.091 0.097 RESID 66 (G): N 110.278 110.278 109.510 0.768 RESID 66 (G): C 173.802 173.802 172.708 1.094 RESID 66 (G): CA 45.391 45.391 44.843 0.548 RESID 66 (G): H 8.213 8.213 7.415 0.798 RESID 67 (D): N 120.510 120.510 119.368 1.142 RESID 67 (D): HA 4.599 4.599 4.605 -0.006 RESID 67 (D): C 176.897 176.897 176.032 0.865 RESID 67 (D): CA 54.425 54.425 53.897 0.528 RESID 67 (D): CB 41.265 41.265 41.813 -0.548 RESID 67 (D): H 8.254 8.254 8.236 0.018 RESID 68 (G): N 108.789 108.789 107.633 1.156 RESID 68 (G): C 174.307 174.307 172.631 1.676 RESID 68 (G): CA 46.020 46.020 44.607 1.413 RESID 68 (G): H 8.342 8.342 7.668 0.674 RESID 69 (F): N 119.903 119.903 114.388 5.515 RESID 69 (F): HA 4.599 4.599 5.132 -0.533 RESID 69 (F): C 176.432 176.432 175.640 0.792 RESID 69 (F): CA 58.146 58.146 56.310 1.836 RESID 69 (F): CB 39.339 39.339 39.487 -0.148 RESID 69 (F): H 8.178 8.178 8.043 0.135 RESID 70 (G): N 110.089 110.089 111.114 -1.025 RESID 70 (G): C 174.227 174.227 175.144 -0.917 RESID 70 (G): CA 45.628 45.628 46.678 -1.050 RESID 70 (G): H 8.382 8.382 8.307 0.075 RESID 71 (L): N 121.600 121.600 116.330 5.270 RESID 71 (L): HA 4.290 4.290 4.646 -0.356 RESID 71 (L): C 177.645 177.645 176.784 0.861 RESID 71 (L): CA 55.500 55.500 54.932 0.568 RESID 71 (L): CB 42.400 42.400 41.693 0.707 RESID 71 (L): H 8.069 8.069 7.822 0.247 RESID 72 (K): N 121.214 121.214 120.116 1.098 RESID 72 (K): HA 4.283 4.283 4.571 -0.288 RESID 72 (K): C 176.553 176.553 175.013 1.540 RESID 72 (K): CA 56.594 56.594 55.701 0.893 RESID 72 (K): CB 32.765 32.765 36.288 -3.523 RESID 72 (K): H 8.372 8.372 7.989 0.383 RESID 73 (A): N 124.187 124.187 127.712 -3.525 RESID 73 (A): HA 4.347 4.347 4.834 -0.487 RESID 73 (A): C 178.009 178.009 176.826 1.183 RESID 73 (A): CA 52.597 52.597 51.200 1.397 RESID 73 (A): CB 19.239 19.239 20.061 -0.822 RESID 73 (A): H 8.188 8.188 8.600 -0.412 RESID 74 (T): N 112.973 112.973 120.410 -7.437 RESID 74 (T): HA 4.339 4.339 4.205 0.135 RESID 74 (T): C 174.753 174.753 174.946 -0.193 RESID 74 (T): CA 62.046 62.046 63.054 -1.008 RESID 74 (T): CB 69.779 69.779 69.037 0.742 RESID 74 (T): H 8.054 8.054 8.577 -0.523 RESID 75 (R): N 123.112 123.112 128.971 -5.859 RESID 75 (R): HA 4.371 4.371 4.459 -0.088 RESID 75 (R): C 176.411 176.411 176.090 0.321 RESID 75 (R): CA 56.801 56.801 55.720 1.081 RESID 75 (R): CB 30.798 30.798 28.939 1.859 RESID 75 (R): H 8.296 8.296 8.828 -0.532 RESID 76 (R): N 121.977 121.977 119.878 2.099 RESID 76 (R): HA 4.362 4.362 4.403 -0.041 RESID 76 (R): C 176.411 176.411 176.383 0.028 RESID 76 (R): CA 56.689 56.689 56.245 0.444 RESID 76 (R): CB 30.873 30.873 30.192 0.681 RESID 76 (R): H 8.360 8.360 7.769 0.591 RESID 77 (S): N 116.981 116.981 113.453 3.528 RESID 77 (S): HA 4.483 4.483 4.808 -0.325 RESID 77 (S): C 174.672 174.672 175.760 -1.088 RESID 77 (S): CA 58.497 58.497 56.766 1.732 RESID 77 (S): CB 63.839 63.839 63.951 -0.112 RESID 77 (S): H 8.325 8.325 8.304 0.021 RESID 78 (R): N 123.324 123.324 122.456 0.868 RESID 78 (R): HA 4.377 4.377 3.987 0.390 RESID 78 (R): C 176.492 176.492 176.022 0.470 RESID 78 (R): CA 56.619 56.619 59.421 -2.802 RESID 78 (R): CB 30.873 30.873 30.419 0.454 RESID 78 (R): H 8.421 8.421 8.332 0.089 RESID 79 (K): N 122.352 122.352 115.362 6.990 RESID 79 (K): HA 4.266 4.266 4.552 -0.286 RESID 79 (K): C 176.472 176.472 175.342 1.130 RESID 79 (K): CA 57.076 57.076 56.046 1.030 RESID 79 (K): CB 33.186 33.186 31.522 1.664 RESID 79 (K): H 8.300 8.300 7.856 0.444 RESID 80 (A): N 124.816 124.816 125.003 -0.187 RESID 80 (A): HA 4.308 4.308 4.444 -0.136 RESID 80 (A): C 177.787 177.787 177.466 0.321 RESID 80 (A): CA 52.597 52.597 53.448 -0.851 RESID 80 (A): CB 19.180 19.180 20.733 -1.553 RESID 80 (A): H 8.269 8.269 8.010 0.259 RESID 81 (E): N 120.243 120.243 115.689 4.554 RESID 81 (E): HA 4.278 4.278 4.489 -0.211 RESID 81 (E): C 176.614 176.614 176.546 0.068 RESID 81 (E): CA 56.893 56.893 56.291 0.602 RESID 81 (E): CB 30.374 30.374 31.313 -0.939 RESID 81 (E): H 8.283 8.283 7.879 0.404 RESID 82 (R): N 121.743 121.743 120.584 1.159 RESID 82 (R): HA 4.378 4.378 4.603 -0.225 RESID 82 (R): C 175.946 175.946 176.030 -0.084 RESID 82 (R): CA 56.047 56.047 54.270 1.777 RESID 82 (R): CB 30.757 30.757 29.362 1.395 RESID 82 (R): H 8.256 8.256 7.703 0.553 RESID 83 (A): N 125.049 125.049 122.211 2.838 RESID 83 (A): HA 4.313 4.313 4.253 0.060 RESID 83 (A): C 177.322 177.322 178.005 -0.683 RESID 83 (A): CA 52.872 52.872 53.450 -0.578 RESID 83 (A): CB 19.239 19.239 19.213 0.026 RESID 83 (A): H 8.241 8.241 7.895 0.346 RESID 84 (K): N 121.088 121.088 120.187 0.901 RESID 84 (K): HA 4.286 4.286 4.510 -0.224 RESID 84 (K): C 175.460 175.460 175.631 -0.171 RESID 84 (K): CA 56.316 56.316 55.657 0.659 RESID 84 (K): CB 32.923 32.923 30.213 2.710 RESID 84 (K): H 8.186 8.186 8.332 -0.146 N HA C CA CB H RESID 13 (P): ----- -0.095 0.015 0.051 0.201 ----- RESID 14 (G): 0.902 ----- -1.637 0.000 ----- -0.125 RESID 15 (V): 1.497 0.150 0.954 -1.289 1.049 0.532 RESID 16 (F): 2.643 -0.180 1.899 2.514 -0.325 0.733 RESID 17 (R): -1.414 -0.082 -0.089 1.553 0.409 0.636 RESID 18 (T): -4.236 0.351 -1.132 -1.176 0.479 -0.369 RESID 19 (R): 1.393 0.407 0.431 -0.312 1.800 -0.216 RESID 20 (G): 2.566 ----- -1.262 0.491 ----- 0.475 RESID 21 (L): -1.310 0.466 0.788 -1.040 0.818 0.397 RESID 22 (T): -2.788 0.065 0.240 0.578 0.534 -0.324 RESID 23 (D): 0.015 0.179 0.412 -0.078 -0.710 0.136 RESID 24 (E): 2.133 0.110 0.956 0.669 0.175 -0.200 RESID 25 (E): -0.151 -0.046 -0.491 0.277 0.908 0.133 RESID 26 (Y): -0.371 0.119 0.118 0.623 -0.894 -0.027 RESID 27 (D): -0.519 0.053 0.418 -0.240 -0.070 -0.597 RESID 28 (E): 0.286 0.033 -0.211 0.259 -0.223 -0.160 RESID 29 (F): 0.955 -0.310 -0.967 0.691 -0.770 0.053 RESID 30 (K): -0.425 -0.245 0.570 0.431 0.012 0.152 RESID 31 (K): 0.797 0.080 0.582 -0.056 0.036 -0.547 RESID 32 (R): 2.212 0.020 0.524 0.169 1.184 -0.106 RESID 33 (R): 0.284 -0.329 0.667 0.127 -0.269 0.273 RESID 34 (E): 0.855 0.035 0.490 -0.123 0.081 -0.488 RESID 35 (S): -0.390 0.105 -0.792 -0.518 0.085 -0.114 RESID 36 (R): -0.058 -0.018 1.663 0.998 -0.109 -0.016 RESID 37 (G): 3.284 ----- -0.224 1.266 ----- 0.312 RESID 38 (G): -1.814 ----- -0.698 0.028 ----- -0.443 RESID 39 (K): -1.121 0.048 -0.157 -0.091 -0.532 -0.114 RESID 40 (Y): 0.828 0.167 -0.093 1.926 0.082 -0.470 RESID 41 (S): 2.133 0.121 0.127 -0.413 1.553 0.875 RESID 42 (I): 0.921 0.310 -0.235 -0.307 -0.304 0.097 RESID 43 (D): -0.959 0.141 0.924 -1.010 0.681 -0.889 RESID 44 (D): 2.230 -0.151 -0.584 0.645 0.378 -0.024 RESID 45 (Y): -0.348 0.202 -0.566 -0.460 0.172 0.557 RESID 46 (L): -0.460 -0.069 1.109 0.274 -0.152 -0.286 RESID 47 (A): 0.262 0.258 0.925 -0.154 0.297 -0.563 RESID 48 (D): 2.074 0.116 0.418 0.903 -0.994 0.676 RESID 49 (R): -0.146 0.067 0.066 -0.705 -0.723 0.281 RESID 50 (E): 2.403 0.058 -0.120 -0.083 0.387 -0.357 RESID 51 (R): 2.115 -0.070 -0.073 0.146 -0.381 0.078 RESID 52 (E): -0.427 0.134 -0.110 -0.775 0.443 0.027 RESID 53 (E): 1.128 0.161 -1.153 -0.786 0.172 0.334 RESID 54 (E): 3.276 -0.087 -0.764 0.148 -0.097 0.205 RESID 55 (L): 0.534 -0.047 0.266 0.706 0.058 0.593 RESID 56 (L): 4.219 0.033 1.053 0.677 0.643 0.462 RESID 57 (E): 2.701 -0.205 1.287 1.122 -0.312 0.723 RESID 58 (R): -1.935 -0.132 0.867 -0.263 -1.773 -0.951 RESID 59 (D): 6.395 -0.144 0.536 -0.612 -0.285 -0.719 RESID 60 (E): 2.430 0.047 -0.820 -0.593 0.902 -0.118 RESID 61 (E): 2.512 0.017 -0.394 0.230 0.711 -0.292 RESID 62 (E): 4.210 0.602 1.415 2.088 -1.481 0.577 RESID 63 (A): 1.946 0.149 0.977 0.157 1.902 -0.393 RESID 64 (I): -1.100 0.012 -0.688 -1.197 0.023 -0.180 RESID 65 (F): 5.529 -0.180 0.535 0.527 0.990 0.097 RESID 66 (G): 0.768 ----- 1.094 0.548 ----- 0.798 RESID 67 (D): 1.142 -0.006 0.865 0.528 -0.548 0.018 RESID 68 (G): 1.156 ----- 1.676 1.413 ----- 0.674 RESID 69 (F): 5.515 -0.533 0.792 1.836 -0.148 0.135 RESID 70 (G): -1.025 ----- -0.917 -1.050 ----- 0.075 RESID 71 (L): 5.270 -0.356 0.861 0.568 0.707 0.247 RESID 72 (K): 1.098 -0.288 1.540 0.893 -3.523 0.383 RESID 73 (A): -3.525 -0.487 1.183 1.397 -0.822 -0.412 RESID 74 (T): -7.437 0.135 -0.193 -1.008 0.742 -0.523 RESID 75 (R): -5.859 -0.088 0.321 1.081 1.859 -0.532 RESID 76 (R): 2.099 -0.041 0.028 0.444 0.681 0.591 RESID 77 (S): 3.528 -0.325 -1.088 1.732 -0.112 0.021 RESID 78 (R): 0.868 0.390 0.470 -2.802 0.454 0.089 RESID 79 (K): 6.990 -0.286 1.130 1.030 1.664 0.444 RESID 80 (A): -0.187 -0.136 0.321 -0.851 -1.553 0.259 RESID 81 (E): 4.554 -0.211 0.068 0.602 -0.939 0.404 RESID 82 (R): 1.159 -0.225 -0.084 1.777 1.395 0.553 RESID 83 (A): 2.838 0.060 -0.683 -0.578 0.026 0.346 RESID 84 (K): 0.901 -0.224 -0.171 0.659 2.710 -0.146 DATA CS_STAT_INFO N RMS: 2.675 ppm Count: 72 Average Difference: -0.922 +/- 2.528 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 80 Average Difference: -0.043 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.806 ppm Count: 73 Average Difference: -0.209 +/- 0.784 ppm DATA CS_STAT_INFO CA RMS: 0.944 ppm Count: 73 Average Difference: -0.219 +/- 0.925 ppm DATA CS_STAT_INFO CB RMS: 0.975 ppm Count: 66 Average Difference: -0.125 +/- 0.975 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 72 Average Difference: -0.050 +/- 0.427 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 12 (R): N 121.400 121.400 119.196 2.204 RESID 12 (R): HA 4.640 4.640 4.237 0.403 RESID 12 (R): C 174.242 174.242 174.324 -0.082 RESID 12 (R): CA 53.900 53.900 55.982 -2.082 RESID 12 (R): CB 30.400 30.400 30.233 0.167 RESID 12 (R): H 8.140 8.140 8.254 -0.114 RESID 13 (P): HA 4.457 4.457 4.523 -0.066 RESID 13 (P): C 177.524 177.524 175.864 1.660 RESID 13 (P): CA 63.259 63.259 62.893 0.366 RESID 13 (P): CB 32.067 32.067 30.657 1.410 RESID 14 (G): N 109.192 109.192 106.892 2.300 RESID 14 (G): C 174.227 174.227 174.917 -0.690 RESID 14 (G): CA 45.497 45.497 45.254 0.243 RESID 14 (G): H 8.467 8.467 8.133 0.334 RESID 15 (V): N 119.157 119.157 117.100 2.057 RESID 15 (V): HA 4.081 4.081 3.894 0.187 RESID 15 (V): C 175.986 175.986 176.070 -0.084 RESID 15 (V): CA 62.529 62.529 64.903 -2.374 RESID 15 (V): CB 32.491 32.491 32.004 0.487 RESID 15 (V): H 7.837 7.837 7.722 0.115 RESID 16 (F): N 123.110 123.110 120.620 2.490 RESID 16 (F): HA 4.614 4.614 4.633 -0.019 RESID 16 (F): C 175.804 175.804 175.038 0.766 RESID 16 (F): CA 58.398 58.398 58.086 0.312 RESID 16 (F): CB 39.475 39.475 40.212 -0.737 RESID 16 (F): H 8.265 8.265 7.867 0.398 RESID 17 (R): N 122.074 122.074 118.943 3.131 RESID 17 (R): HA 4.323 4.323 4.254 0.069 RESID 17 (R): C 176.452 176.452 175.687 0.765 RESID 17 (R): CA 56.710 56.710 56.237 0.473 RESID 17 (R): CB 30.937 30.937 28.406 2.531 RESID 17 (R): H 8.155 8.155 8.420 -0.265 RESID 18 (T): N 114.223 114.223 114.707 -0.484 RESID 18 (T): HA 4.231 4.231 4.301 -0.070 RESID 18 (T): C 174.348 174.348 175.551 -1.203 RESID 18 (T): CA 62.410 62.410 62.901 -0.491 RESID 18 (T): CB 69.509 69.509 69.162 0.347 RESID 18 (T): H 8.015 8.015 8.598 -0.583 RESID 19 (R): N 120.957 120.957 119.797 1.160 RESID 19 (R): HA 4.323 4.323 3.999 0.324 RESID 19 (R): C 175.986 175.986 175.953 0.033 RESID 19 (R): CA 56.093 56.093 56.439 -0.346 RESID 19 (R): CB 30.480 30.480 29.436 1.044 RESID 19 (R): H 8.080 8.080 8.305 -0.225 RESID 20 (G): N 107.963 107.963 102.892 5.071 RESID 20 (G): C 173.802 173.802 174.402 -0.600 RESID 20 (G): CA 45.273 45.273 45.197 0.076 RESID 20 (G): H 8.241 8.241 8.450 -0.209 RESID 21 (L): N 121.181 121.181 121.412 -0.231 RESID 21 (L): HA 4.770 4.770 4.308 0.462 RESID 21 (L): C 178.414 178.414 177.477 0.937 RESID 21 (L): CA 54.677 54.677 55.870 -1.193 RESID 21 (L): CB 43.142 43.142 42.238 0.904 RESID 21 (L): H 7.967 7.967 7.567 0.400 RESID 22 (T): N 114.494 114.494 116.438 -1.944 RESID 22 (T): HA 4.558 4.558 4.538 0.020 RESID 22 (T): C 175.359 175.359 175.205 0.154 RESID 22 (T): CA 61.316 61.316 60.490 0.826 RESID 22 (T): CB 71.015 71.015 70.360 0.655 RESID 22 (T): H 9.075 9.075 8.049 1.026 RESID 23 (D): N 121.204 121.204 120.655 0.549 RESID 23 (D): HA 4.485 4.485 4.371 0.114 RESID 23 (D): C 178.697 178.697 178.446 0.251 RESID 23 (D): CA 58.315 58.315 57.898 0.417 RESID 23 (D): CB 39.931 39.931 40.723 -0.792 RESID 23 (D): H 8.943 8.943 8.823 0.120 RESID 24 (E): N 119.241 119.241 118.589 0.652 RESID 24 (E): HA 4.199 4.199 4.113 0.086 RESID 24 (E): C 179.911 179.911 179.227 0.684 RESID 24 (E): CA 59.973 59.973 59.615 0.358 RESID 24 (E): CB 29.306 29.306 29.520 -0.214 RESID 24 (E): H 8.741 8.741 8.690 0.051 RESID 25 (E): N 121.151 121.151 120.556 0.595 RESID 25 (E): HA 4.200 4.200 4.273 -0.073 RESID 25 (E): C 178.394 178.394 179.190 -0.796 RESID 25 (E): CA 59.178 59.178 59.131 0.047 RESID 25 (E): CB 30.873 30.873 29.623 1.250 RESID 25 (E): H 7.801 7.801 7.706 0.095 RESID 26 (Y): N 120.692 120.692 120.972 -0.280 RESID 26 (Y): HA 4.184 4.184 4.148 0.036 RESID 26 (Y): C 177.483 177.483 177.717 -0.234 RESID 26 (Y): CA 61.924 61.924 61.561 0.363 RESID 26 (Y): CB 37.837 37.837 38.696 -0.859 RESID 26 (Y): H 8.897 8.897 8.830 0.067 RESID 27 (D): N 118.898 118.898 119.763 -0.865 RESID 27 (D): HA 4.338 4.338 4.261 0.077 RESID 27 (D): C 178.535 178.535 177.907 0.628 RESID 27 (D): CA 57.864 57.864 57.969 -0.105 RESID 27 (D): CB 40.797 40.797 40.827 -0.030 RESID 27 (D): H 8.135 8.135 8.647 -0.512 RESID 28 (E): N 121.020 121.020 120.465 0.555 RESID 28 (E): HA 4.101 4.101 4.040 0.061 RESID 28 (E): C 178.394 178.394 178.638 -0.244 RESID 28 (E): CA 59.450 59.450 59.400 0.050 RESID 28 (E): CB 29.231 29.231 29.771 -0.540 RESID 28 (E): H 7.655 7.655 8.207 -0.552 RESID 29 (F): N 121.567 121.567 120.816 0.751 RESID 29 (F): HA 3.765 3.765 3.968 -0.203 RESID 29 (F): C 176.169 176.169 177.114 -0.945 RESID 29 (F): CA 61.371 61.371 60.561 0.810 RESID 29 (F): CB 37.588 37.588 38.316 -0.728 RESID 29 (F): H 8.471 8.471 8.410 0.061 RESID 30 (K): N 118.916 118.916 119.526 -0.610 RESID 30 (K): HA 3.137 3.137 3.354 -0.217 RESID 30 (K): C 179.445 179.445 178.797 0.648 RESID 30 (K): CA 60.346 60.346 59.967 0.379 RESID 30 (K): CB 31.992 31.992 31.960 0.032 RESID 30 (K): H 8.287 8.287 8.251 0.036 RESID 31 (K): N 120.113 120.113 119.345 0.768 RESID 31 (K): HA 4.018 4.018 3.865 0.153 RESID 31 (K): C 179.918 179.918 179.383 0.535 RESID 31 (K): CA 59.700 59.700 59.703 -0.003 RESID 31 (K): CB 32.300 32.300 32.227 0.072 RESID 31 (K): H 7.690 7.690 8.262 -0.572 RESID 32 (R): N 121.200 121.200 118.455 2.745 RESID 32 (R): HA 3.893 3.893 3.879 0.014 RESID 32 (R): C 178.990 178.990 178.544 0.446 RESID 32 (R): CA 59.452 59.452 59.218 0.234 RESID 32 (R): CB 31.284 31.284 30.059 1.225 RESID 32 (R): H 8.299 8.299 8.325 -0.026 RESID 33 (R): N 120.223 120.223 120.144 0.079 RESID 33 (R): HA 3.698 3.698 4.023 -0.325 RESID 33 (R): C 178.697 178.697 178.236 0.461 RESID 33 (R): CA 59.607 59.607 59.303 0.304 RESID 33 (R): CB 29.570 29.570 29.817 -0.247 RESID 33 (R): H 8.704 8.704 8.279 0.425 RESID 34 (E): N 119.860 119.860 119.303 0.557 RESID 34 (E): HA 4.046 4.046 4.008 0.038 RESID 34 (E): C 179.850 179.850 179.346 0.504 RESID 34 (E): CA 59.210 59.210 59.107 0.103 RESID 34 (E): CB 29.380 29.380 29.006 0.373 RESID 34 (E): H 7.941 7.941 8.507 -0.566 RESID 35 (S): N 115.261 115.261 115.851 -0.590 RESID 35 (S): HA 4.378 4.378 4.209 0.169 RESID 35 (S): C 175.339 175.339 176.123 -0.784 RESID 35 (S): CA 60.068 60.068 60.914 -0.846 RESID 35 (S): CB 63.321 63.321 63.210 0.111 RESID 35 (S): H 7.813 7.813 7.930 -0.117 RESID 36 (R): N 119.557 119.557 119.753 -0.196 RESID 36 (R): HA 4.439 4.439 4.422 0.017 RESID 36 (R): C 177.524 177.524 175.786 1.738 RESID 36 (R): CA 55.794 55.794 54.715 1.079 RESID 36 (R): CB 30.276 30.276 30.204 0.072 RESID 36 (R): H 7.459 7.459 7.319 0.140 RESID 37 (G): N 109.722 109.722 106.569 3.153 RESID 37 (G): C 175.117 175.117 175.032 0.085 RESID 37 (G): CA 46.691 46.691 45.468 1.223 RESID 37 (G): H 7.981 7.981 8.085 -0.104 RESID 38 (G): N 104.904 104.904 106.449 -1.545 RESID 38 (G): C 174.489 174.489 175.859 -1.370 RESID 38 (G): CA 45.012 45.012 45.082 -0.070 RESID 38 (G): H 8.271 8.271 8.619 -0.348 RESID 39 (K): N 122.169 122.169 123.344 -1.175 RESID 39 (K): HA 4.515 4.515 4.460 0.055 RESID 39 (K): C 174.995 174.995 175.266 -0.271 RESID 39 (K): CA 55.622 55.622 55.175 0.447 RESID 39 (K): CB 30.846 30.846 30.806 0.040 RESID 39 (K): H 7.471 7.471 7.558 -0.087 RESID 40 (Y): N 123.749 123.749 121.764 1.985 RESID 40 (Y): HA 4.893 4.893 4.782 0.111 RESID 40 (Y): C 173.883 173.883 173.675 0.208 RESID 40 (Y): CA 58.629 58.629 56.406 2.224 RESID 40 (Y): CB 40.871 40.871 40.398 0.473 RESID 40 (Y): H 7.687 7.687 8.080 -0.393 RESID 41 (S): N 124.561 124.561 122.468 2.093 RESID 41 (S): HA 5.061 5.061 4.614 0.447 RESID 41 (S): C 175.258 175.258 175.122 0.136 RESID 41 (S): CA 56.913 56.913 57.421 -0.508 RESID 41 (S): CB 67.136 67.136 64.613 2.523 RESID 41 (S): H 9.246 9.246 8.268 0.978 RESID 42 (I): N 122.298 122.298 121.753 0.545 RESID 42 (I): HA 3.384 3.384 3.117 0.267 RESID 42 (I): C 176.573 176.573 176.177 0.396 RESID 42 (I): CA 63.317 63.317 63.804 -0.487 RESID 42 (I): CB 37.290 37.290 37.127 0.163 RESID 42 (I): H 8.848 8.848 8.459 0.389 RESID 43 (D): N 118.987 118.987 118.192 0.795 RESID 43 (D): HA 4.317 4.317 4.158 0.159 RESID 43 (D): C 178.940 178.940 178.186 0.754 RESID 43 (D): CA 57.809 57.809 57.637 0.172 RESID 43 (D): CB 40.722 40.722 39.099 1.623 RESID 43 (D): H 7.673 7.673 8.399 -0.726 RESID 44 (D): N 121.961 121.961 120.659 1.302 RESID 44 (D): HA 4.259 4.259 4.306 -0.047 RESID 44 (D): C 177.564 177.564 177.868 -0.304 RESID 44 (D): CA 57.624 57.624 56.740 0.884 RESID 44 (D): CB 41.244 41.244 40.535 0.709 RESID 44 (D): H 7.610 7.610 7.378 0.232 RESID 45 (Y): N 121.352 121.352 121.516 -0.164 RESID 45 (Y): HA 4.676 4.676 4.376 0.300 RESID 45 (Y): C 177.362 177.362 178.063 -0.701 RESID 45 (Y): CA 60.703 60.703 61.234 -0.531 RESID 45 (Y): CB 38.747 38.747 38.559 0.188 RESID 45 (Y): H 7.750 7.750 7.248 0.502 RESID 46 (L): N 118.650 118.650 118.620 0.030 RESID 46 (L): HA 3.697 3.697 3.735 -0.038 RESID 46 (L): C 179.850 179.850 178.970 0.880 RESID 46 (L): CA 57.807 57.807 57.591 0.216 RESID 46 (L): CB 41.205 41.205 41.324 -0.119 RESID 46 (L): H 8.544 8.544 8.952 -0.408 RESID 47 (A): N 121.991 121.991 119.658 2.333 RESID 47 (A): HA 4.190 4.190 3.987 0.203 RESID 47 (A): C 180.457 180.457 178.439 2.018 RESID 47 (A): CA 55.048 55.048 54.481 0.567 RESID 47 (A): CB 18.337 18.337 18.366 -0.029 RESID 47 (A): H 7.716 7.716 7.918 -0.202 RESID 48 (D): N 120.788 120.788 118.196 2.592 RESID 48 (D): HA 4.505 4.505 4.577 -0.072 RESID 48 (D): C 178.596 178.596 177.992 0.604 RESID 48 (D): CA 57.361 57.361 56.051 1.310 RESID 48 (D): CB 40.076 40.076 41.415 -1.339 RESID 48 (D): H 8.316 8.316 7.388 0.928 RESID 49 (R): N 120.274 120.274 120.799 -0.525 RESID 49 (R): HA 3.952 3.952 3.953 -0.001 RESID 49 (R): C 178.454 178.454 178.022 0.432 RESID 49 (R): CA 58.133 58.133 58.970 -0.837 RESID 49 (R): CB 29.231 29.231 30.125 -0.894 RESID 49 (R): H 8.459 8.459 8.290 0.169 RESID 50 (E): N 118.834 118.834 118.555 0.279 RESID 50 (E): HA 4.101 4.101 4.374 -0.273 RESID 50 (E): C 178.353 178.353 178.781 -0.428 RESID 50 (E): CA 58.928 58.928 58.930 -0.002 RESID 50 (E): CB 29.530 29.530 28.813 0.717 RESID 50 (E): H 7.734 7.734 8.275 -0.541 RESID 51 (R): N 119.239 119.239 118.381 0.858 RESID 51 (R): HA 4.240 4.240 4.126 0.114 RESID 51 (R): C 178.370 178.370 178.776 -0.406 RESID 51 (R): CA 58.105 58.105 58.900 -0.795 RESID 51 (R): CB 30.649 30.649 30.141 0.508 RESID 51 (R): H 7.694 7.694 7.295 0.399 RESID 52 (E): N 119.667 119.667 119.576 0.091 RESID 52 (E): HA 4.099 4.099 4.071 0.028 RESID 52 (E): C 178.370 178.370 178.911 -0.541 RESID 52 (E): CA 58.538 58.538 58.859 -0.321 RESID 52 (E): CB 29.661 29.661 29.093 0.568 RESID 52 (E): H 8.299 8.299 8.106 0.193 RESID 53 (E): N 119.152 119.152 118.334 0.818 RESID 53 (E): HA 4.210 4.210 4.078 0.132 RESID 53 (E): C 177.740 177.740 177.829 -0.089 RESID 53 (E): CA 58.172 58.172 58.617 -0.445 RESID 53 (E): CB 29.530 29.530 29.405 0.124 RESID 53 (E): H 8.098 8.098 8.328 -0.230 RESID 54 (E): N 120.097 120.097 118.469 1.628 RESID 54 (E): HA 4.212 4.212 4.249 -0.037 RESID 54 (E): C 177.443 177.443 177.558 -0.115 RESID 54 (E): CA 58.081 58.081 57.966 0.115 RESID 54 (E): CB 29.788 29.788 29.894 -0.106 RESID 54 (E): H 7.968 7.968 7.758 0.210 RESID 55 (L): N 120.563 120.563 118.017 2.546 RESID 55 (L): HA 4.288 4.288 4.182 0.106 RESID 55 (L): C 177.735 177.735 178.339 -0.604 RESID 55 (L): CA 56.070 56.070 56.286 -0.216 RESID 55 (L): CB 42.062 42.062 42.306 -0.244 RESID 55 (L): H 7.905 7.905 7.413 0.492 RESID 56 (L): N 121.250 121.250 113.714 7.536 RESID 56 (L): HA 4.312 4.312 3.847 0.465 RESID 56 (L): C 177.726 177.726 176.611 1.115 RESID 56 (L): CA 55.979 55.979 56.786 -0.807 RESID 56 (L): CB 42.635 42.635 40.657 1.978 RESID 56 (L): H 7.859 7.859 7.945 -0.086 RESID 57 (E): N 120.632 120.632 120.276 0.356 RESID 57 (E): HA 4.283 4.283 4.491 -0.208 RESID 57 (E): C 176.553 176.553 176.243 0.310 RESID 57 (E): CA 57.076 57.076 55.729 1.347 RESID 57 (E): CB 30.052 30.052 30.556 -0.504 RESID 57 (E): H 8.153 8.153 8.276 -0.123 RESID 58 (R): N 121.282 121.282 122.641 -1.359 RESID 58 (R): HA 4.372 4.372 4.262 0.110 RESID 58 (R): C 176.169 176.169 177.059 -0.890 RESID 58 (R): CA 56.344 56.344 56.240 0.104 RESID 58 (R): CB 31.102 31.102 29.838 1.264 RESID 58 (R): H 8.146 8.146 8.947 -0.801 RESID 59 (D): N 121.619 121.619 118.837 2.782 RESID 59 (D): HA 4.639 4.639 4.421 0.218 RESID 59 (D): C 176.553 176.553 176.970 -0.417 RESID 59 (D): CA 54.768 54.768 57.811 -3.043 RESID 59 (D): CB 41.256 41.256 40.046 1.210 RESID 59 (D): H 8.386 8.386 8.671 -0.285 RESID 60 (E): N 121.214 121.214 120.614 0.600 RESID 60 (E): HA 4.273 4.273 4.365 -0.092 RESID 60 (E): C 176.876 176.876 177.852 -0.976 RESID 60 (E): CA 57.361 57.361 57.275 0.086 RESID 60 (E): CB 30.425 30.425 29.813 0.612 RESID 60 (E): H 8.372 8.372 8.246 0.126 RESID 61 (E): N 121.077 121.077 118.952 2.125 RESID 61 (E): HA 4.210 4.210 4.066 0.144 RESID 61 (E): C 176.832 176.832 176.941 -0.109 RESID 61 (E): CA 57.734 57.734 58.811 -1.077 RESID 61 (E): CB 30.425 30.425 29.807 0.618 RESID 61 (E): H 8.384 8.384 7.907 0.477 RESID 62 (E): N 121.155 121.155 116.173 4.982 RESID 62 (E): HA 4.249 4.249 4.508 -0.259 RESID 62 (E): C 176.432 176.432 174.555 1.877 RESID 62 (E): CA 57.137 57.137 56.852 0.285 RESID 62 (E): CB 30.425 30.425 31.225 -0.800 RESID 62 (E): H 8.300 8.300 7.617 0.683 RESID 63 (A): N 124.607 124.607 123.590 1.017 RESID 63 (A): HA 4.293 4.293 4.405 -0.112 RESID 63 (A): C 177.483 177.483 175.807 1.676 RESID 63 (A): CA 52.915 52.915 52.060 0.855 RESID 63 (A): CB 19.070 19.070 19.532 -0.463 RESID 63 (A): H 8.178 8.178 8.140 0.038 RESID 64 (I): N 118.941 118.941 121.404 -2.463 RESID 64 (I): HA 4.076 4.076 4.411 -0.335 RESID 64 (I): C 176.047 176.047 175.015 1.032 RESID 64 (I): CA 61.342 61.342 61.177 0.165 RESID 64 (I): CB 38.700 38.700 40.075 -1.375 RESID 64 (I): H 7.872 7.872 8.010 -0.138 RESID 65 (F): N 122.809 122.809 119.629 3.180 RESID 65 (F): HA 4.615 4.615 4.611 0.004 RESID 65 (F): C 176.270 176.270 176.515 -0.245 RESID 65 (F): CA 57.807 57.807 58.636 -0.829 RESID 65 (F): CB 39.827 39.827 39.077 0.750 RESID 65 (F): H 8.188 8.188 7.540 0.648 RESID 66 (G): N 110.278 110.278 111.505 -1.227 RESID 66 (G): C 173.802 173.802 173.832 -0.030 RESID 66 (G): CA 45.391 45.391 44.684 0.706 RESID 66 (G): H 8.213 8.213 8.772 -0.559 RESID 67 (D): N 120.510 120.510 120.670 -0.160 RESID 67 (D): HA 4.599 4.599 4.262 0.337 RESID 67 (D): C 176.897 176.897 176.193 0.704 RESID 67 (D): CA 54.425 54.425 55.029 -0.604 RESID 67 (D): CB 41.265 41.265 40.494 0.771 RESID 67 (D): H 8.254 8.254 8.040 0.214 RESID 68 (G): N 108.789 108.789 109.199 -0.410 RESID 68 (G): C 174.307 174.307 172.741 1.566 RESID 68 (G): CA 46.020 46.020 44.654 1.366 RESID 68 (G): H 8.342 8.342 8.025 0.317 RESID 69 (F): N 119.903 119.903 117.473 2.430 RESID 69 (F): HA 4.599 4.599 5.075 -0.476 RESID 69 (F): C 176.432 176.432 176.059 0.373 RESID 69 (F): CA 58.146 58.146 54.763 3.383 RESID 69 (F): CB 39.339 39.339 37.928 1.411 RESID 69 (F): H 8.178 8.178 7.862 0.316 RESID 70 (G): N 110.089 110.089 108.657 1.432 RESID 70 (G): C 174.227 174.227 175.088 -0.861 RESID 70 (G): CA 45.628 45.628 44.957 0.671 RESID 70 (G): H 8.382 8.382 8.357 0.025 RESID 71 (L): N 121.600 121.600 119.733 1.867 RESID 71 (L): HA 4.290 4.290 4.327 -0.037 RESID 71 (L): C 177.645 177.645 177.271 0.374 RESID 71 (L): CA 55.500 55.500 54.562 0.938 RESID 71 (L): CB 42.400 42.400 42.588 -0.188 RESID 71 (L): H 8.069 8.069 7.472 0.597 RESID 72 (K): N 121.214 121.214 119.679 1.535 RESID 72 (K): HA 4.283 4.283 4.232 0.051 RESID 72 (K): C 176.553 176.553 175.337 1.216 RESID 72 (K): CA 56.594 56.594 56.442 0.152 RESID 72 (K): CB 32.765 32.765 32.898 -0.133 RESID 72 (K): H 8.372 8.372 8.274 0.098 RESID 73 (A): N 124.187 124.187 127.041 -2.854 RESID 73 (A): HA 4.347 4.347 4.701 -0.354 RESID 73 (A): C 178.009 178.009 176.324 1.685 RESID 73 (A): CA 52.597 52.597 51.316 1.281 RESID 73 (A): CB 19.239 19.239 19.825 -0.586 RESID 73 (A): H 8.188 8.188 8.458 -0.270 RESID 74 (T): N 112.973 112.973 118.025 -5.052 RESID 74 (T): HA 4.339 4.339 4.258 0.081 RESID 74 (T): C 174.753 174.753 174.823 -0.070 RESID 74 (T): CA 62.046 62.046 62.922 -0.876 RESID 74 (T): CB 69.779 69.779 69.211 0.568 RESID 74 (T): H 8.054 8.054 8.443 -0.389 RESID 75 (R): N 123.112 123.112 122.705 0.407 RESID 75 (R): HA 4.371 4.371 3.959 0.412 RESID 75 (R): C 176.411 176.411 176.486 -0.075 RESID 75 (R): CA 56.801 56.801 57.373 -0.573 RESID 75 (R): CB 30.798 30.798 27.450 3.348 RESID 75 (R): H 8.296 8.296 8.679 -0.383 RESID 76 (R): N 121.977 121.977 118.022 3.955 RESID 76 (R): HA 4.362 4.362 4.210 0.152 RESID 76 (R): C 176.411 176.411 177.220 -0.809 RESID 76 (R): CA 56.689 56.689 57.890 -1.201 RESID 76 (R): CB 30.873 30.873 30.438 0.435 RESID 76 (R): H 8.360 8.360 7.825 0.535 RESID 77 (S): N 116.981 116.981 115.140 1.841 RESID 77 (S): HA 4.483 4.483 4.696 -0.213 RESID 77 (S): C 174.672 174.672 174.986 -0.314 RESID 77 (S): CA 58.497 58.497 56.576 1.921 RESID 77 (S): CB 63.839 63.839 62.381 1.458 RESID 77 (S): H 8.325 8.325 8.074 0.251 RESID 78 (R): N 123.324 123.324 125.499 -2.175 RESID 78 (R): HA 4.377 4.377 4.069 0.308 RESID 78 (R): C 176.492 176.492 177.001 -0.509 RESID 78 (R): CA 56.619 56.619 58.128 -1.509 RESID 78 (R): CB 30.873 30.873 30.320 0.553 RESID 78 (R): H 8.421 8.421 7.758 0.663 RESID 79 (K): N 122.352 122.352 115.816 6.536 RESID 79 (K): HA 4.266 4.266 4.271 -0.005 RESID 79 (K): C 176.472 176.472 176.822 -0.350 RESID 79 (K): CA 57.076 57.076 57.459 -0.383 RESID 79 (K): CB 33.186 33.186 32.015 1.171 RESID 79 (K): H 8.300 8.300 8.305 -0.005 RESID 80 (A): N 124.816 124.816 124.522 0.294 RESID 80 (A): HA 4.308 4.308 4.498 -0.190 RESID 80 (A): C 177.787 177.787 176.957 0.830 RESID 80 (A): CA 52.597 52.597 51.552 1.045 RESID 80 (A): CB 19.180 19.180 17.253 1.927 RESID 80 (A): H 8.269 8.269 7.519 0.750 RESID 81 (E): N 120.243 120.243 119.248 0.995 RESID 81 (E): HA 4.278 4.278 4.219 0.059 RESID 81 (E): C 176.614 176.614 176.876 -0.262 RESID 81 (E): CA 56.893 56.893 56.640 0.253 RESID 81 (E): CB 30.374 30.374 29.714 0.660 RESID 81 (E): H 8.283 8.283 7.823 0.460 RESID 82 (R): N 121.743 121.743 120.424 1.319 RESID 82 (R): HA 4.378 4.378 4.425 -0.047 RESID 82 (R): C 175.946 175.946 175.839 0.107 RESID 82 (R): CA 56.047 56.047 55.380 0.666 RESID 82 (R): CB 30.757 30.757 31.130 -0.373 RESID 82 (R): H 8.256 8.256 7.851 0.405 RESID 83 (A): N 125.049 125.049 125.345 -0.296 RESID 83 (A): HA 4.313 4.313 4.429 -0.116 RESID 83 (A): C 177.322 177.322 177.163 0.159 RESID 83 (A): CA 52.872 52.872 52.675 0.197 RESID 83 (A): CB 19.239 19.239 18.657 0.582 RESID 83 (A): H 8.241 8.241 8.653 -0.412 RESID 84 (K): N 121.088 121.088 118.197 2.891 RESID 84 (K): HA 4.286 4.286 4.506 -0.220 RESID 84 (K): C 175.460 175.460 175.249 0.211 RESID 84 (K): CA 56.316 56.316 55.822 0.494 RESID 84 (K): CB 32.923 32.923 32.701 0.222 RESID 84 (K): H 8.186 8.186 8.364 -0.178 N HA C CA CB H RESID 13 (P): ----- -0.066 1.660 0.366 1.410 ----- RESID 14 (G): 2.300 ----- -0.690 0.243 ----- 0.334 RESID 15 (V): 2.057 0.187 -0.084 -2.374 0.487 0.115 RESID 16 (F): 2.490 -0.019 0.766 0.312 -0.737 0.398 RESID 17 (R): 3.131 0.069 0.765 0.473 2.531 -0.265 RESID 18 (T): -0.484 -0.070 -1.203 -0.491 0.347 -0.583 RESID 19 (R): 1.160 0.324 0.033 -0.346 1.044 -0.225 RESID 20 (G): 5.071 ----- -0.600 0.076 ----- -0.209 RESID 21 (L): -0.231 0.462 0.937 -1.193 0.904 0.400 RESID 22 (T): -1.944 0.020 0.154 0.826 0.655 1.026 RESID 23 (D): 0.549 0.114 0.251 0.417 -0.792 0.120 RESID 24 (E): 0.652 0.086 0.684 0.358 -0.214 0.051 RESID 25 (E): 0.595 -0.073 -0.796 0.047 1.250 0.095 RESID 26 (Y): -0.280 0.036 -0.234 0.363 -0.859 0.067 RESID 27 (D): -0.865 0.077 0.628 -0.105 -0.030 -0.512 RESID 28 (E): 0.555 0.061 -0.244 0.050 -0.540 -0.552 RESID 29 (F): 0.751 -0.203 -0.945 0.810 -0.728 0.061 RESID 30 (K): -0.610 -0.217 0.648 0.379 0.032 0.036 RESID 31 (K): 0.768 0.153 0.535 -0.003 0.072 -0.572 RESID 32 (R): 2.745 0.014 0.446 0.234 1.225 -0.026 RESID 33 (R): 0.079 -0.325 0.461 0.304 -0.247 0.425 RESID 34 (E): 0.557 0.038 0.504 0.103 0.373 -0.566 RESID 35 (S): -0.590 0.169 -0.784 -0.846 0.111 -0.117 RESID 36 (R): -0.196 0.017 1.738 1.079 0.072 0.140 RESID 37 (G): 3.153 ----- 0.085 1.223 ----- -0.104 RESID 38 (G): -1.545 ----- -1.370 -0.070 ----- -0.348 RESID 39 (K): -1.175 0.055 -0.271 0.447 0.040 -0.087 RESID 40 (Y): 1.985 0.111 0.208 2.224 0.473 -0.393 RESID 41 (S): 2.093 0.447 0.136 -0.508 2.523 0.978 RESID 42 (I): 0.545 0.267 0.396 -0.487 0.163 0.389 RESID 43 (D): 0.795 0.159 0.754 0.172 1.623 -0.726 RESID 44 (D): 1.302 -0.047 -0.304 0.884 0.709 0.232 RESID 45 (Y): -0.164 0.300 -0.701 -0.531 0.188 0.502 RESID 46 (L): 0.030 -0.038 0.880 0.216 -0.119 -0.408 RESID 47 (A): 2.333 0.203 2.018 0.567 -0.029 -0.202 RESID 48 (D): 2.592 -0.072 0.604 1.310 -1.339 0.928 RESID 49 (R): -0.525 -0.001 0.432 -0.837 -0.894 0.169 RESID 50 (E): 0.279 -0.273 -0.428 -0.002 0.717 -0.541 RESID 51 (R): 0.858 0.114 -0.406 -0.795 0.508 0.399 RESID 52 (E): 0.091 0.028 -0.541 -0.321 0.568 0.193 RESID 53 (E): 0.818 0.132 -0.089 -0.445 0.124 -0.230 RESID 54 (E): 1.628 -0.037 -0.115 0.115 -0.106 0.210 RESID 55 (L): 2.546 0.106 -0.604 -0.216 -0.244 0.492 RESID 56 (L): 7.536 0.465 1.115 -0.807 1.978 -0.086 RESID 57 (E): 0.356 -0.208 0.310 1.347 -0.504 -0.123 RESID 58 (R): -1.359 0.110 -0.890 0.104 1.264 -0.801 RESID 59 (D): 2.782 0.218 -0.417 -3.043 1.210 -0.285 RESID 60 (E): 0.600 -0.092 -0.976 0.086 0.612 0.126 RESID 61 (E): 2.125 0.144 -0.109 -1.077 0.618 0.477 RESID 62 (E): 4.982 -0.259 1.877 0.285 -0.800 0.683 RESID 63 (A): 1.017 -0.112 1.676 0.855 -0.463 0.038 RESID 64 (I): -2.463 -0.335 1.032 0.165 -1.375 -0.138 RESID 65 (F): 3.180 0.004 -0.245 -0.829 0.750 0.648 RESID 66 (G): -1.227 ----- -0.030 0.706 ----- -0.559 RESID 67 (D): -0.160 0.337 0.704 -0.604 0.771 0.214 RESID 68 (G): -0.410 ----- 1.566 1.366 ----- 0.317 RESID 69 (F): 2.430 -0.476 0.373 3.383 1.411 0.316 RESID 70 (G): 1.432 ----- -0.861 0.671 ----- 0.025 RESID 71 (L): 1.867 -0.037 0.374 0.938 -0.188 0.597 RESID 72 (K): 1.535 0.051 1.216 0.152 -0.133 0.098 RESID 73 (A): -2.854 -0.354 1.685 1.281 -0.586 -0.270 RESID 74 (T): -5.052 0.081 -0.070 -0.876 0.568 -0.389 RESID 75 (R): 0.407 0.412 -0.075 -0.573 3.348 -0.383 RESID 76 (R): 3.955 0.152 -0.809 -1.201 0.435 0.535 RESID 77 (S): 1.841 -0.213 -0.314 1.921 1.458 0.251 RESID 78 (R): -2.175 0.308 -0.509 -1.509 0.553 0.663 RESID 79 (K): 6.536 -0.005 -0.350 -0.383 1.171 -0.005 RESID 80 (A): 0.294 -0.190 0.830 1.045 1.927 0.750 RESID 81 (E): 0.995 0.059 -0.262 0.253 0.660 0.460 RESID 82 (R): 1.319 -0.047 0.107 0.666 -0.373 0.405 RESID 83 (A): -0.296 -0.116 0.159 0.197 0.582 -0.412 RESID 84 (K): 2.891 -0.220 0.211 0.494 0.222 -0.178 DATA CS_STAT_INFO N RMS: 2.241 ppm Count: 72 Average Difference: -0.975 +/- 2.032 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 80 Average Difference: -0.072 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.789 ppm Count: 73 Average Difference: -0.172 +/- 0.775 ppm DATA CS_STAT_INFO CA RMS: 0.982 ppm Count: 73 Average Difference: -0.095 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 0.994 ppm Count: 66 Average Difference: -0.402 +/- 0.916 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 72 Average Difference: -0.055 +/- 0.420 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 12 (R): N 121.400 121.400 122.825 -1.425 RESID 12 (R): HA 4.640 4.640 4.591 0.049 RESID 12 (R): C 174.242 174.242 174.831 -0.589 RESID 12 (R): CA 53.900 53.900 54.205 -0.305 RESID 12 (R): CB 30.400 30.400 31.017 -0.618 RESID 12 (R): H 8.140 8.140 8.374 -0.234 RESID 13 (P): HA 4.457 4.457 4.538 -0.081 RESID 13 (P): C 177.524 177.524 176.123 1.401 RESID 13 (P): CA 63.259 63.259 62.713 0.546 RESID 13 (P): CB 32.067 32.067 30.718 1.349 RESID 14 (G): N 109.192 109.192 109.723 -0.531 RESID 14 (G): C 174.227 174.227 175.067 -0.840 RESID 14 (G): CA 45.497 45.497 45.615 -0.118 RESID 14 (G): H 8.467 8.467 8.121 0.346 RESID 15 (V): N 119.157 119.157 116.320 2.837 RESID 15 (V): HA 4.081 4.081 4.179 -0.098 RESID 15 (V): C 175.986 175.986 175.904 0.082 RESID 15 (V): CA 62.529 62.529 63.629 -1.100 RESID 15 (V): CB 32.491 32.491 32.181 0.310 RESID 15 (V): H 7.837 7.837 7.885 -0.048 RESID 16 (F): N 123.110 123.110 119.180 3.930 RESID 16 (F): HA 4.614 4.614 4.695 -0.081 RESID 16 (F): C 175.804 175.804 175.317 0.487 RESID 16 (F): CA 58.398 58.398 58.956 -0.558 RESID 16 (F): CB 39.475 39.475 40.047 -0.572 RESID 16 (F): H 8.265 8.265 7.653 0.612 RESID 17 (R): N 122.074 122.074 119.581 2.493 RESID 17 (R): HA 4.323 4.323 4.185 0.138 RESID 17 (R): C 176.452 176.452 174.683 1.769 RESID 17 (R): CA 56.710 56.710 57.126 -0.416 RESID 17 (R): CB 30.937 30.937 27.970 2.967 RESID 17 (R): H 8.155 8.155 8.780 -0.625 RESID 18 (T): N 114.223 114.223 106.290 7.933 RESID 18 (T): HA 4.231 4.231 4.212 0.019 RESID 18 (T): C 174.348 174.348 174.966 -0.618 RESID 18 (T): CA 62.410 62.410 62.087 0.322 RESID 18 (T): CB 69.509 69.509 70.262 -0.753 RESID 18 (T): H 8.015 8.015 7.992 0.023 RESID 19 (R): N 120.957 120.957 122.450 -1.493 RESID 19 (R): HA 4.323 4.323 4.146 0.177 RESID 19 (R): C 175.986 175.986 175.690 0.296 RESID 19 (R): CA 56.093 56.093 58.676 -2.583 RESID 19 (R): CB 30.480 30.480 29.453 1.027 RESID 19 (R): H 8.080 8.080 8.728 -0.648 RESID 20 (G): N 107.963 107.963 105.383 2.580 RESID 20 (G): C 173.802 173.802 173.334 0.468 RESID 20 (G): CA 45.273 45.273 45.093 0.180 RESID 20 (G): H 8.241 8.241 8.431 -0.190 RESID 21 (L): N 121.181 121.181 122.901 -1.720 RESID 21 (L): HA 4.770 4.770 4.454 0.316 RESID 21 (L): C 178.414 178.414 177.177 1.237 RESID 21 (L): CA 54.677 54.677 55.957 -1.280 RESID 21 (L): CB 43.142 43.142 42.191 0.951 RESID 21 (L): H 7.967 7.967 7.685 0.282 RESID 22 (T): N 114.494 114.494 118.961 -4.467 RESID 22 (T): HA 4.558 4.558 4.488 0.070 RESID 22 (T): C 175.359 175.359 175.317 0.042 RESID 22 (T): CA 61.316 61.316 60.792 0.524 RESID 22 (T): CB 71.015 71.015 70.665 0.350 RESID 22 (T): H 9.075 9.075 8.993 0.082 RESID 23 (D): N 121.204 121.204 120.690 0.514 RESID 23 (D): HA 4.485 4.485 4.353 0.132 RESID 23 (D): C 178.697 178.697 178.427 0.270 RESID 23 (D): CA 58.315 58.315 58.744 -0.429 RESID 23 (D): CB 39.931 39.931 40.614 -0.683 RESID 23 (D): H 8.943 8.943 8.800 0.143 RESID 24 (E): N 119.241 119.241 118.993 0.248 RESID 24 (E): HA 4.199 4.199 4.128 0.071 RESID 24 (E): C 179.911 179.911 178.672 1.239 RESID 24 (E): CA 59.973 59.973 59.236 0.737 RESID 24 (E): CB 29.306 29.306 29.107 0.199 RESID 24 (E): H 8.741 8.741 8.835 -0.094 RESID 25 (E): N 121.151 121.151 121.303 -0.152 RESID 25 (E): HA 4.200 4.200 4.204 -0.004 RESID 25 (E): C 178.394 178.394 178.983 -0.589 RESID 25 (E): CA 59.178 59.178 59.001 0.177 RESID 25 (E): CB 30.873 30.873 29.869 1.004 RESID 25 (E): H 7.801 7.801 7.673 0.128 RESID 26 (Y): N 120.692 120.692 120.773 -0.081 RESID 26 (Y): HA 4.184 4.184 4.100 0.084 RESID 26 (Y): C 177.483 177.483 177.360 0.123 RESID 26 (Y): CA 61.924 61.924 61.392 0.533 RESID 26 (Y): CB 37.837 37.837 38.681 -0.844 RESID 26 (Y): H 8.897 8.897 8.816 0.081 RESID 27 (D): N 118.898 118.898 119.457 -0.559 RESID 27 (D): HA 4.338 4.338 4.195 0.143 RESID 27 (D): C 178.535 178.535 178.210 0.325 RESID 27 (D): CA 57.864 57.864 58.065 -0.201 RESID 27 (D): CB 40.797 40.797 40.811 -0.014 RESID 27 (D): H 8.135 8.135 8.299 -0.164 RESID 28 (E): N 121.020 121.020 120.238 0.782 RESID 28 (E): HA 4.101 4.101 4.045 0.056 RESID 28 (E): C 178.394 178.394 178.689 -0.295 RESID 28 (E): CA 59.450 59.450 59.377 0.073 RESID 28 (E): CB 29.231 29.231 29.727 -0.496 RESID 28 (E): H 7.655 7.655 7.982 -0.327 RESID 29 (F): N 121.567 121.567 120.868 0.699 RESID 29 (F): HA 3.765 3.765 4.088 -0.323 RESID 29 (F): C 176.169 176.169 177.016 -0.847 RESID 29 (F): CA 61.371 61.371 60.141 1.230 RESID 29 (F): CB 37.588 37.588 38.332 -0.744 RESID 29 (F): H 8.471 8.471 8.313 0.158 RESID 30 (K): N 118.916 118.916 119.430 -0.514 RESID 30 (K): HA 3.137 3.137 3.300 -0.163 RESID 30 (K): C 179.445 179.445 178.858 0.587 RESID 30 (K): CA 60.346 60.346 59.768 0.578 RESID 30 (K): CB 31.992 31.992 31.861 0.131 RESID 30 (K): H 8.287 8.287 8.216 0.071 RESID 31 (K): N 120.113 120.113 119.374 0.739 RESID 31 (K): HA 4.018 4.018 3.931 0.087 RESID 31 (K): C 179.918 179.918 179.164 0.754 RESID 31 (K): CA 59.700 59.700 59.704 -0.004 RESID 31 (K): CB 32.300 32.300 32.298 0.002 RESID 31 (K): H 7.690 7.690 8.211 -0.521 RESID 32 (R): N 121.200 121.200 118.586 2.614 RESID 32 (R): HA 3.893 3.893 3.843 0.050 RESID 32 (R): C 178.990 178.990 178.445 0.545 RESID 32 (R): CA 59.452 59.452 59.136 0.316 RESID 32 (R): CB 31.284 31.284 30.157 1.127 RESID 32 (R): H 8.299 8.299 8.259 0.040 RESID 33 (R): N 120.223 120.223 119.438 0.785 RESID 33 (R): HA 3.698 3.698 4.021 -0.323 RESID 33 (R): C 178.697 178.697 177.916 0.781 RESID 33 (R): CA 59.607 59.607 58.984 0.623 RESID 33 (R): CB 29.570 29.570 29.918 -0.348 RESID 33 (R): H 8.704 8.704 8.230 0.474 RESID 34 (E): N 119.860 119.860 119.746 0.114 RESID 34 (E): HA 4.046 4.046 3.981 0.065 RESID 34 (E): C 179.850 179.850 179.159 0.691 RESID 34 (E): CA 59.210 59.210 59.290 -0.080 RESID 34 (E): CB 29.380 29.380 29.247 0.133 RESID 34 (E): H 7.941 7.941 8.386 -0.445 RESID 35 (S): N 115.261 115.261 115.258 0.003 RESID 35 (S): HA 4.378 4.378 4.233 0.145 RESID 35 (S): C 175.339 175.339 175.483 -0.144 RESID 35 (S): CA 60.068 60.068 60.399 -0.331 RESID 35 (S): CB 63.321 63.321 63.190 0.131 RESID 35 (S): H 7.813 7.813 8.017 -0.204 RESID 36 (R): N 119.557 119.557 119.710 -0.153 RESID 36 (R): HA 4.439 4.439 4.567 -0.128 RESID 36 (R): C 177.524 177.524 175.681 1.843 RESID 36 (R): CA 55.794 55.794 54.277 1.517 RESID 36 (R): CB 30.276 30.276 30.428 -0.152 RESID 36 (R): H 7.459 7.459 7.243 0.216 RESID 37 (G): N 109.722 109.722 107.068 2.654 RESID 37 (G): C 175.117 175.117 175.298 -0.181 RESID 37 (G): CA 46.691 46.691 45.827 0.864 RESID 37 (G): H 7.981 7.981 8.072 -0.091 RESID 38 (G): N 104.904 104.904 106.163 -1.259 RESID 38 (G): C 174.489 174.489 174.704 -0.215 RESID 38 (G): CA 45.012 45.012 44.857 0.155 RESID 38 (G): H 8.271 8.271 8.590 -0.319 RESID 39 (K): N 122.169 122.169 123.395 -1.226 RESID 39 (K): HA 4.515 4.515 4.469 0.046 RESID 39 (K): C 174.995 174.995 175.124 -0.129 RESID 39 (K): CA 55.622 55.622 55.637 -0.015 RESID 39 (K): CB 30.846 30.846 31.617 -0.771 RESID 39 (K): H 7.471 7.471 7.679 -0.208 RESID 40 (Y): N 123.749 123.749 123.217 0.532 RESID 40 (Y): HA 4.893 4.893 4.623 0.270 RESID 40 (Y): C 173.883 173.883 173.628 0.255 RESID 40 (Y): CA 58.629 58.629 57.318 1.311 RESID 40 (Y): CB 40.871 40.871 40.186 0.685 RESID 40 (Y): H 7.687 7.687 7.951 -0.264 RESID 41 (S): N 124.561 124.561 121.010 3.551 RESID 41 (S): HA 5.061 5.061 4.666 0.395 RESID 41 (S): C 175.258 175.258 175.371 -0.113 RESID 41 (S): CA 56.913 56.913 56.690 0.223 RESID 41 (S): CB 67.136 67.136 64.531 2.605 RESID 41 (S): H 9.246 9.246 8.619 0.627 RESID 42 (I): N 122.298 122.298 122.150 0.148 RESID 42 (I): HA 3.384 3.384 3.018 0.365 RESID 42 (I): C 176.573 176.573 177.071 -0.498 RESID 42 (I): CA 63.317 63.317 64.304 -0.987 RESID 42 (I): CB 37.290 37.290 38.059 -0.769 RESID 42 (I): H 8.848 8.848 8.802 0.046 RESID 43 (D): N 118.987 118.987 118.811 0.176 RESID 43 (D): HA 4.317 4.317 4.283 0.034 RESID 43 (D): C 178.940 178.940 178.115 0.825 RESID 43 (D): CA 57.809 57.809 57.971 -0.162 RESID 43 (D): CB 40.722 40.722 40.233 0.490 RESID 43 (D): H 7.673 7.673 8.703 -1.030 RESID 44 (D): N 121.961 121.961 119.367 2.594 RESID 44 (D): HA 4.259 4.259 4.312 -0.053 RESID 44 (D): C 177.564 177.564 178.209 -0.645 RESID 44 (D): CA 57.624 57.624 56.880 0.744 RESID 44 (D): CB 41.244 41.244 40.430 0.814 RESID 44 (D): H 7.610 7.610 7.490 0.120 RESID 45 (Y): N 121.352 121.352 122.292 -0.940 RESID 45 (Y): HA 4.676 4.676 4.457 0.218 RESID 45 (Y): C 177.362 177.362 177.535 -0.173 RESID 45 (Y): CA 60.703 60.703 61.148 -0.445 RESID 45 (Y): CB 38.747 38.747 38.800 -0.053 RESID 45 (Y): H 7.750 7.750 7.366 0.384 RESID 46 (L): N 118.650 118.650 119.230 -0.580 RESID 46 (L): HA 3.697 3.697 3.741 -0.044 RESID 46 (L): C 179.850 179.850 178.769 1.081 RESID 46 (L): CA 57.807 57.807 57.633 0.174 RESID 46 (L): CB 41.205 41.205 41.329 -0.124 RESID 46 (L): H 8.544 8.544 8.972 -0.428 RESID 47 (A): N 121.991 121.991 121.415 0.576 RESID 47 (A): HA 4.190 4.190 3.894 0.296 RESID 47 (A): C 180.457 180.457 179.102 1.355 RESID 47 (A): CA 55.048 55.048 55.172 -0.124 RESID 47 (A): CB 18.337 18.337 18.110 0.227 RESID 47 (A): H 7.716 7.716 8.366 -0.650 RESID 48 (D): N 120.788 120.788 118.310 2.478 RESID 48 (D): HA 4.505 4.505 4.384 0.121 RESID 48 (D): C 178.596 178.596 178.172 0.424 RESID 48 (D): CA 57.361 57.361 56.946 0.415 RESID 48 (D): CB 40.076 40.076 41.130 -1.054 RESID 48 (D): H 8.316 8.316 7.489 0.827 RESID 49 (R): N 120.274 120.274 120.530 -0.256 RESID 49 (R): HA 3.952 3.952 4.009 -0.057 RESID 49 (R): C 178.454 178.454 178.489 -0.035 RESID 49 (R): CA 58.133 58.133 58.727 -0.594 RESID 49 (R): CB 29.231 29.231 29.987 -0.756 RESID 49 (R): H 8.459 8.459 8.165 0.294 RESID 50 (E): N 118.834 118.834 118.092 0.742 RESID 50 (E): HA 4.101 4.101 4.144 -0.043 RESID 50 (E): C 178.353 178.353 178.690 -0.337 RESID 50 (E): CA 58.928 58.928 59.223 -0.295 RESID 50 (E): CB 29.530 29.530 29.052 0.478 RESID 50 (E): H 7.734 7.734 8.218 -0.484 RESID 51 (R): N 119.239 119.239 117.569 1.670 RESID 51 (R): HA 4.240 4.240 4.113 0.127 RESID 51 (R): C 178.370 178.370 178.768 -0.398 RESID 51 (R): CA 58.105 58.105 58.937 -0.832 RESID 51 (R): CB 30.649 30.649 30.324 0.325 RESID 51 (R): H 7.694 7.694 7.246 0.448 RESID 52 (E): N 119.667 119.667 119.546 0.121 RESID 52 (E): HA 4.099 4.099 3.979 0.120 RESID 52 (E): C 178.370 178.370 178.623 -0.253 RESID 52 (E): CA 58.538 58.538 59.159 -0.621 RESID 52 (E): CB 29.661 29.661 28.984 0.677 RESID 52 (E): H 8.299 8.299 8.275 0.024 RESID 53 (E): N 119.152 119.152 118.549 0.603 RESID 53 (E): HA 4.210 4.210 3.981 0.229 RESID 53 (E): C 177.740 177.740 178.599 -0.859 RESID 53 (E): CA 58.172 58.172 59.227 -1.055 RESID 53 (E): CB 29.530 29.530 29.302 0.228 RESID 53 (E): H 8.098 8.098 7.806 0.292 RESID 54 (E): N 120.097 120.097 116.313 3.784 RESID 54 (E): HA 4.212 4.212 4.271 -0.059 RESID 54 (E): C 177.443 177.443 178.935 -1.492 RESID 54 (E): CA 58.081 58.081 57.839 0.242 RESID 54 (E): CB 29.788 29.788 29.918 -0.130 RESID 54 (E): H 7.968 7.968 7.744 0.224 RESID 55 (L): N 120.563 120.563 120.596 -0.033 RESID 55 (L): HA 4.288 4.288 4.307 -0.019 RESID 55 (L): C 177.735 177.735 178.586 -0.851 RESID 55 (L): CA 56.070 56.070 56.392 -0.322 RESID 55 (L): CB 42.062 42.062 41.653 0.409 RESID 55 (L): H 7.905 7.905 7.246 0.659 RESID 56 (L): N 121.250 121.250 118.529 2.721 RESID 56 (L): HA 4.312 4.312 4.111 0.201 RESID 56 (L): C 177.726 177.726 178.210 -0.484 RESID 56 (L): CA 55.979 55.979 57.341 -1.362 RESID 56 (L): CB 42.635 42.635 41.944 0.691 RESID 56 (L): H 7.859 7.859 7.936 -0.077 RESID 57 (E): N 120.632 120.632 114.962 5.670 RESID 57 (E): HA 4.283 4.283 4.452 -0.169 RESID 57 (E): C 176.553 176.553 176.255 0.298 RESID 57 (E): CA 57.076 57.076 56.147 0.929 RESID 57 (E): CB 30.052 30.052 31.198 -1.146 RESID 57 (E): H 8.153 8.153 7.811 0.342 RESID 58 (R): N 121.282 121.282 118.667 2.615 RESID 58 (R): HA 4.372 4.372 4.624 -0.252 RESID 58 (R): C 176.169 176.169 174.870 1.299 RESID 58 (R): CA 56.344 56.344 54.501 1.843 RESID 58 (R): CB 31.102 31.102 32.897 -1.795 RESID 58 (R): H 8.146 8.146 7.224 0.922 RESID 59 (D): N 121.619 121.619 118.132 3.487 RESID 59 (D): HA 4.639 4.639 4.340 0.299 RESID 59 (D): C 176.553 176.553 177.166 -0.613 RESID 59 (D): CA 54.768 54.768 57.329 -2.561 RESID 59 (D): CB 41.256 41.256 39.992 1.264 RESID 59 (D): H 8.386 8.386 8.865 -0.479 RESID 60 (E): N 121.214 121.214 119.294 1.920 RESID 60 (E): HA 4.273 4.273 4.188 0.085 RESID 60 (E): C 176.876 176.876 176.966 -0.090 RESID 60 (E): CA 57.361 57.361 58.106 -0.745 RESID 60 (E): CB 30.425 30.425 29.833 0.592 RESID 60 (E): H 8.372 8.372 8.080 0.292 RESID 61 (E): N 121.077 121.077 117.209 3.868 RESID 61 (E): HA 4.210 4.210 4.315 -0.105 RESID 61 (E): C 176.832 176.832 176.028 0.804 RESID 61 (E): CA 57.734 57.734 55.254 2.480 RESID 61 (E): CB 30.425 30.425 28.549 1.876 RESID 61 (E): H 8.384 8.384 7.434 0.950 RESID 62 (E): N 121.155 121.155 119.516 1.639 RESID 62 (E): HA 4.249 4.249 4.061 0.188 RESID 62 (E): C 176.432 176.432 174.969 1.463 RESID 62 (E): CA 57.137 57.137 57.271 -0.134 RESID 62 (E): CB 30.425 30.425 28.990 1.435 RESID 62 (E): H 8.300 8.300 7.527 0.773 RESID 63 (A): N 124.607 124.607 125.556 -0.949 RESID 63 (A): HA 4.293 4.293 4.217 0.076 RESID 63 (A): C 177.483 177.483 176.344 1.139 RESID 63 (A): CA 52.915 52.915 53.672 -0.757 RESID 63 (A): CB 19.070 19.070 18.216 0.854 RESID 63 (A): H 8.178 8.178 8.855 -0.677 RESID 64 (I): N 118.941 118.941 117.644 1.297 RESID 64 (I): HA 4.076 4.076 4.161 -0.085 RESID 64 (I): C 176.047 176.047 176.403 -0.356 RESID 64 (I): CA 61.342 61.342 61.004 0.338 RESID 64 (I): CB 38.700 38.700 39.497 -0.797 RESID 64 (I): H 7.872 7.872 8.196 -0.324 RESID 65 (F): N 122.809 122.809 119.034 3.775 RESID 65 (F): HA 4.615 4.615 4.622 -0.007 RESID 65 (F): C 176.270 176.270 176.756 -0.486 RESID 65 (F): CA 57.807 57.807 57.541 0.266 RESID 65 (F): CB 39.827 39.827 39.091 0.736 RESID 65 (F): H 8.188 8.188 8.067 0.121 RESID 66 (G): N 110.278 110.278 110.071 0.207 RESID 66 (G): C 173.802 173.802 174.066 -0.264 RESID 66 (G): CA 45.391 45.391 46.334 -0.943 RESID 66 (G): H 8.213 8.213 8.607 -0.394 RESID 67 (D): N 120.510 120.510 123.105 -2.595 RESID 67 (D): HA 4.599 4.599 4.670 -0.071 RESID 67 (D): C 176.897 176.897 176.143 0.754 RESID 67 (D): CA 54.425 54.425 53.870 0.555 RESID 67 (D): CB 41.265 41.265 41.863 -0.598 RESID 67 (D): H 8.254 8.254 8.354 -0.100 RESID 68 (G): N 108.789 108.789 107.166 1.623 RESID 68 (G): C 174.307 174.307 172.237 2.070 RESID 68 (G): CA 46.020 46.020 45.023 0.997 RESID 68 (G): H 8.342 8.342 7.434 0.908 RESID 69 (F): N 119.903 119.903 116.306 3.597 RESID 69 (F): HA 4.599 4.599 4.791 -0.192 RESID 69 (F): C 176.432 176.432 176.358 0.074 RESID 69 (F): CA 58.146 58.146 56.477 1.669 RESID 69 (F): CB 39.339 39.339 40.821 -1.482 RESID 69 (F): H 8.178 8.178 7.678 0.500 RESID 70 (G): N 110.089 110.089 109.171 0.918 RESID 70 (G): C 174.227 174.227 175.768 -1.541 RESID 70 (G): CA 45.628 45.628 46.702 -1.074 RESID 70 (G): H 8.382 8.382 9.158 -0.776 RESID 71 (L): N 121.600 121.600 123.046 -1.446 RESID 71 (L): HA 4.290 4.290 4.184 0.106 RESID 71 (L): C 177.645 177.645 175.833 1.812 RESID 71 (L): CA 55.500 55.500 57.347 -1.847 RESID 71 (L): CB 42.400 42.400 42.372 0.028 RESID 71 (L): H 8.069 8.069 7.693 0.376 RESID 72 (K): N 121.214 121.214 116.764 4.450 RESID 72 (K): HA 4.283 4.283 4.385 -0.102 RESID 72 (K): C 176.553 176.553 174.602 1.951 RESID 72 (K): CA 56.594 56.594 55.687 0.907 RESID 72 (K): CB 32.765 32.765 31.020 1.745 RESID 72 (K): H 8.372 8.372 8.373 -0.001 RESID 73 (A): N 124.187 124.187 121.940 2.247 RESID 73 (A): HA 4.347 4.347 4.571 -0.224 RESID 73 (A): C 178.009 178.009 175.427 2.582 RESID 73 (A): CA 52.597 52.597 51.983 0.613 RESID 73 (A): CB 19.239 19.239 21.438 -2.199 RESID 73 (A): H 8.188 8.188 7.525 0.663 RESID 74 (T): N 112.973 112.973 114.266 -1.293 RESID 74 (T): HA 4.339 4.339 3.929 0.410 RESID 74 (T): C 174.753 174.753 175.216 -0.463 RESID 74 (T): CA 62.046 62.046 62.860 -0.814 RESID 74 (T): CB 69.779 69.779 68.853 0.926 RESID 74 (T): H 8.054 8.054 9.390 -1.336 RESID 75 (R): N 123.112 123.112 127.137 -4.025 RESID 75 (R): HA 4.371 4.371 4.223 0.148 RESID 75 (R): C 176.411 176.411 175.913 0.498 RESID 75 (R): CA 56.801 56.801 56.545 0.256 RESID 75 (R): CB 30.798 30.798 28.647 2.151 RESID 75 (R): H 8.296 8.296 8.857 -0.561 RESID 76 (R): N 121.977 121.977 119.744 2.233 RESID 76 (R): HA 4.362 4.362 4.460 -0.098 RESID 76 (R): C 176.411 176.411 176.914 -0.503 RESID 76 (R): CA 56.689 56.689 56.793 -0.104 RESID 76 (R): CB 30.873 30.873 31.435 -0.562 RESID 76 (R): H 8.360 8.360 8.150 0.210 RESID 77 (S): N 116.981 116.981 117.481 -0.500 RESID 77 (S): HA 4.483 4.483 4.568 -0.085 RESID 77 (S): C 174.672 174.672 174.755 -0.083 RESID 77 (S): CA 58.497 58.497 58.900 -0.403 RESID 77 (S): CB 63.839 63.839 61.539 2.300 RESID 77 (S): H 8.325 8.325 7.927 0.398 RESID 78 (R): N 123.324 123.324 121.977 1.347 RESID 78 (R): HA 4.377 4.377 4.538 -0.161 RESID 78 (R): C 176.492 176.492 177.162 -0.670 RESID 78 (R): CA 56.619 56.619 56.596 0.023 RESID 78 (R): CB 30.873 30.873 31.399 -0.526 RESID 78 (R): H 8.421 8.421 8.484 -0.063 RESID 79 (K): N 122.352 122.352 119.356 2.996 RESID 79 (K): HA 4.266 4.266 4.469 -0.203 RESID 79 (K): C 176.472 176.472 175.179 1.293 RESID 79 (K): CA 57.076 57.076 55.612 1.464 RESID 79 (K): CB 33.186 33.186 33.926 -0.740 RESID 79 (K): H 8.300 8.300 8.126 0.174 RESID 80 (A): N 124.816 124.816 123.384 1.432 RESID 80 (A): HA 4.308 4.308 4.505 -0.197 RESID 80 (A): C 177.787 177.787 178.204 -0.417 RESID 80 (A): CA 52.597 52.597 51.512 1.085 RESID 80 (A): CB 19.180 19.180 19.923 -0.743 RESID 80 (A): H 8.269 8.269 7.634 0.635 RESID 81 (E): N 120.243 120.243 121.290 -1.047 RESID 81 (E): HA 4.278 4.278 4.330 -0.052 RESID 81 (E): C 176.614 176.614 176.235 0.379 RESID 81 (E): CA 56.893 56.893 55.742 1.151 RESID 81 (E): CB 30.374 30.374 28.030 2.344 RESID 81 (E): H 8.283 8.283 8.733 -0.450 RESID 82 (R): N 121.743 121.743 121.746 -0.003 RESID 82 (R): HA 4.378 4.378 4.357 0.021 RESID 82 (R): C 175.946 175.946 175.712 0.234 RESID 82 (R): CA 56.047 56.047 55.751 0.296 RESID 82 (R): CB 30.757 30.757 28.368 2.389 RESID 82 (R): H 8.256 8.256 7.903 0.353 RESID 83 (A): N 125.049 125.049 123.249 1.800 RESID 83 (A): HA 4.313 4.313 4.346 -0.033 RESID 83 (A): C 177.322 177.322 177.990 -0.668 RESID 83 (A): CA 52.872 52.872 53.210 -0.338 RESID 83 (A): CB 19.239 19.239 19.782 -0.543 RESID 83 (A): H 8.241 8.241 7.740 0.501 RESID 84 (K): N 121.088 121.088 120.154 0.934 RESID 84 (K): HA 4.286 4.286 4.484 -0.198 RESID 84 (K): C 175.460 175.460 176.182 -0.722 RESID 84 (K): CA 56.316 56.316 55.637 0.679 RESID 84 (K): CB 32.923 32.923 30.350 2.573 RESID 84 (K): H 8.186 8.186 8.378 -0.192 N HA C CA CB H RESID 13 (P): ----- -0.081 1.401 0.546 1.349 ----- RESID 14 (G): -0.531 ----- -0.840 -0.118 ----- 0.346 RESID 15 (V): 2.837 -0.098 0.082 -1.100 0.310 -0.048 RESID 16 (F): 3.930 -0.081 0.487 -0.558 -0.572 0.612 RESID 17 (R): 2.493 0.138 1.769 -0.416 2.967 -0.625 RESID 18 (T): 7.933 0.019 -0.618 0.322 -0.753 0.023 RESID 19 (R): -1.493 0.177 0.296 -2.583 1.027 -0.648 RESID 20 (G): 2.580 ----- 0.468 0.180 ----- -0.190 RESID 21 (L): -1.720 0.316 1.237 -1.280 0.951 0.282 RESID 22 (T): -4.467 0.070 0.042 0.524 0.350 0.082 RESID 23 (D): 0.514 0.132 0.270 -0.429 -0.683 0.143 RESID 24 (E): 0.248 0.071 1.239 0.737 0.199 -0.094 RESID 25 (E): -0.152 -0.004 -0.589 0.177 1.004 0.128 RESID 26 (Y): -0.081 0.084 0.123 0.533 -0.844 0.081 RESID 27 (D): -0.559 0.143 0.325 -0.201 -0.014 -0.164 RESID 28 (E): 0.782 0.056 -0.295 0.073 -0.496 -0.327 RESID 29 (F): 0.699 -0.323 -0.847 1.230 -0.744 0.158 RESID 30 (K): -0.514 -0.163 0.587 0.578 0.131 0.071 RESID 31 (K): 0.739 0.087 0.754 -0.004 0.002 -0.521 RESID 32 (R): 2.614 0.050 0.545 0.316 1.127 0.040 RESID 33 (R): 0.785 -0.323 0.781 0.623 -0.348 0.474 RESID 34 (E): 0.114 0.065 0.691 -0.080 0.133 -0.445 RESID 35 (S): 0.003 0.145 -0.144 -0.331 0.131 -0.204 RESID 36 (R): -0.153 -0.128 1.843 1.517 -0.152 0.216 RESID 37 (G): 2.654 ----- -0.181 0.864 ----- -0.091 RESID 38 (G): -1.259 ----- -0.215 0.155 ----- -0.319 RESID 39 (K): -1.226 0.046 -0.129 -0.015 -0.771 -0.208 RESID 40 (Y): 0.532 0.270 0.255 1.311 0.685 -0.264 RESID 41 (S): 3.551 0.395 -0.113 0.223 2.605 0.627 RESID 42 (I): 0.148 0.365 -0.498 -0.987 -0.769 0.046 RESID 43 (D): 0.176 0.034 0.825 -0.162 0.490 -1.030 RESID 44 (D): 2.594 -0.053 -0.645 0.744 0.814 0.120 RESID 45 (Y): -0.940 0.218 -0.173 -0.445 -0.053 0.384 RESID 46 (L): -0.580 -0.044 1.081 0.174 -0.124 -0.428 RESID 47 (A): 0.576 0.296 1.355 -0.124 0.227 -0.650 RESID 48 (D): 2.478 0.121 0.424 0.415 -1.054 0.827 RESID 49 (R): -0.256 -0.057 -0.035 -0.594 -0.756 0.294 RESID 50 (E): 0.742 -0.043 -0.337 -0.295 0.478 -0.484 RESID 51 (R): 1.670 0.127 -0.398 -0.832 0.325 0.448 RESID 52 (E): 0.121 0.120 -0.253 -0.621 0.677 0.024 RESID 53 (E): 0.603 0.229 -0.859 -1.055 0.228 0.292 RESID 54 (E): 3.784 -0.059 -1.492 0.242 -0.130 0.224 RESID 55 (L): -0.033 -0.019 -0.851 -0.322 0.409 0.659 RESID 56 (L): 2.721 0.201 -0.484 -1.362 0.691 -0.077 RESID 57 (E): 5.670 -0.169 0.298 0.929 -1.146 0.342 RESID 58 (R): 2.615 -0.252 1.299 1.843 -1.795 0.922 RESID 59 (D): 3.487 0.299 -0.613 -2.561 1.264 -0.479 RESID 60 (E): 1.920 0.085 -0.090 -0.745 0.592 0.292 RESID 61 (E): 3.868 -0.105 0.804 2.480 1.876 0.950 RESID 62 (E): 1.639 0.188 1.463 -0.134 1.435 0.773 RESID 63 (A): -0.949 0.076 1.139 -0.757 0.854 -0.677 RESID 64 (I): 1.297 -0.085 -0.356 0.338 -0.797 -0.324 RESID 65 (F): 3.775 -0.007 -0.486 0.266 0.736 0.121 RESID 66 (G): 0.207 ----- -0.264 -0.943 ----- -0.394 RESID 67 (D): -2.595 -0.071 0.754 0.555 -0.598 -0.100 RESID 68 (G): 1.623 ----- 2.070 0.997 ----- 0.908 RESID 69 (F): 3.597 -0.192 0.074 1.669 -1.482 0.500 RESID 70 (G): 0.918 ----- -1.541 -1.074 ----- -0.776 RESID 71 (L): -1.446 0.106 1.812 -1.847 0.028 0.376 RESID 72 (K): 4.450 -0.102 1.951 0.907 1.745 -0.001 RESID 73 (A): 2.247 -0.224 2.582 0.613 -2.199 0.663 RESID 74 (T): -1.293 0.410 -0.463 -0.814 0.926 -1.336 RESID 75 (R): -4.025 0.148 0.498 0.256 2.151 -0.561 RESID 76 (R): 2.233 -0.098 -0.503 -0.104 -0.562 0.210 RESID 77 (S): -0.500 -0.085 -0.083 -0.403 2.300 0.398 RESID 78 (R): 1.347 -0.161 -0.670 0.023 -0.526 -0.063 RESID 79 (K): 2.996 -0.203 1.293 1.464 -0.740 0.174 RESID 80 (A): 1.432 -0.197 -0.417 1.085 -0.743 0.635 RESID 81 (E): -1.047 -0.052 0.379 1.151 2.344 -0.450 RESID 82 (R): -0.003 0.021 0.234 0.296 2.389 0.353 RESID 83 (A): 1.800 -0.033 -0.668 -0.338 -0.543 0.501 RESID 84 (K): 0.934 -0.198 -0.722 0.679 2.573 -0.192 DATA CS_STAT_INFO N RMS: 2.299 ppm Count: 72 Average Difference: -0.964 +/- 2.101 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 80 Average Difference: -0.045 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.892 ppm Count: 73 Average Difference: -0.220 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 0.915 ppm Count: 73 Average Difference: -0.042 +/- 0.920 ppm DATA CS_STAT_INFO CB RMS: 1.143 ppm Count: 66 Average Difference: -0.280 +/- 1.116 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 72 Average Difference: -0.032 +/- 0.471 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 12 (R): N 121.400 121.400 120.691 0.709 RESID 12 (R): HA 4.640 4.640 4.680 -0.040 RESID 12 (R): C 174.242 174.242 174.356 -0.114 RESID 12 (R): CA 53.900 53.900 54.589 -0.689 RESID 12 (R): CB 30.400 30.400 32.325 -1.925 RESID 12 (R): H 8.140 8.140 8.401 -0.261 RESID 13 (P): HA 4.457 4.457 4.540 -0.083 RESID 13 (P): C 177.524 177.524 176.539 0.985 RESID 13 (P): CA 63.259 63.259 62.611 0.648 RESID 13 (P): CB 32.067 32.067 30.587 1.480 RESID 14 (G): N 109.192 109.192 108.669 0.523 RESID 14 (G): C 174.227 174.227 175.285 -1.058 RESID 14 (G): CA 45.497 45.497 44.808 0.689 RESID 14 (G): H 8.467 8.467 7.744 0.723 RESID 15 (V): N 119.157 119.157 115.119 4.038 RESID 15 (V): HA 4.081 4.081 4.141 -0.060 RESID 15 (V): C 175.986 175.986 175.063 0.923 RESID 15 (V): CA 62.529 62.529 62.963 -0.434 RESID 15 (V): CB 32.491 32.491 32.084 0.407 RESID 15 (V): H 7.837 7.837 7.479 0.358 RESID 16 (F): N 123.110 123.110 120.853 2.257 RESID 16 (F): HA 4.614 4.614 4.664 -0.050 RESID 16 (F): C 175.804 175.804 173.309 2.495 RESID 16 (F): CA 58.398 58.398 58.087 0.311 RESID 16 (F): CB 39.475 39.475 40.400 -0.925 RESID 16 (F): H 8.265 8.265 7.407 0.858 RESID 17 (R): N 122.074 122.074 126.154 -4.080 RESID 17 (R): HA 4.323 4.323 4.427 -0.104 RESID 17 (R): C 176.452 176.452 175.612 0.840 RESID 17 (R): CA 56.710 56.710 54.120 2.590 RESID 17 (R): CB 30.937 30.937 30.203 0.734 RESID 17 (R): H 8.155 8.155 8.154 0.001 RESID 18 (T): N 114.223 114.223 116.621 -2.398 RESID 18 (T): HA 4.231 4.231 4.069 0.162 RESID 18 (T): C 174.348 174.348 175.045 -0.697 RESID 18 (T): CA 62.410 62.410 61.498 0.912 RESID 18 (T): CB 69.509 69.509 68.596 0.913 RESID 18 (T): H 8.015 8.015 8.200 -0.185 RESID 19 (R): N 120.957 120.957 128.210 -7.253 RESID 19 (R): HA 4.323 4.323 4.130 0.193 RESID 19 (R): C 175.986 175.986 176.405 -0.419 RESID 19 (R): CA 56.093 56.093 55.626 0.467 RESID 19 (R): CB 30.480 30.480 28.046 2.434 RESID 19 (R): H 8.080 8.080 8.763 -0.683 RESID 20 (G): N 107.963 107.963 107.484 0.479 RESID 20 (G): C 173.802 173.802 174.030 -0.228 RESID 20 (G): CA 45.273 45.273 45.181 0.091 RESID 20 (G): H 8.241 8.241 8.228 0.013 RESID 21 (L): N 121.181 121.181 121.806 -0.625 RESID 21 (L): HA 4.770 4.770 4.246 0.524 RESID 21 (L): C 178.414 178.414 177.392 1.022 RESID 21 (L): CA 54.677 54.677 55.568 -0.891 RESID 21 (L): CB 43.142 43.142 42.222 0.920 RESID 21 (L): H 7.967 7.967 7.869 0.098 RESID 22 (T): N 114.494 114.494 117.641 -3.147 RESID 22 (T): HA 4.558 4.558 4.325 0.233 RESID 22 (T): C 175.359 175.359 175.420 -0.061 RESID 22 (T): CA 61.316 61.316 61.398 -0.082 RESID 22 (T): CB 71.015 71.015 70.007 1.008 RESID 22 (T): H 9.075 9.075 8.024 1.051 RESID 23 (D): N 121.204 121.204 118.962 2.242 RESID 23 (D): HA 4.485 4.485 4.521 -0.036 RESID 23 (D): C 178.697 178.697 177.718 0.979 RESID 23 (D): CA 58.315 58.315 57.216 1.099 RESID 23 (D): CB 39.931 39.931 40.659 -0.728 RESID 23 (D): H 8.943 8.943 8.796 0.147 RESID 24 (E): N 119.241 119.241 120.367 -1.126 RESID 24 (E): HA 4.199 4.199 4.304 -0.105 RESID 24 (E): C 179.911 179.911 178.831 1.080 RESID 24 (E): CA 59.973 59.973 58.864 1.109 RESID 24 (E): CB 29.306 29.306 29.361 -0.055 RESID 24 (E): H 8.741 8.741 7.595 1.146 RESID 25 (E): N 121.151 121.151 120.803 0.348 RESID 25 (E): HA 4.200 4.200 4.237 -0.037 RESID 25 (E): C 178.394 178.394 179.247 -0.853 RESID 25 (E): CA 59.178 59.178 59.124 0.054 RESID 25 (E): CB 30.873 30.873 29.507 1.366 RESID 25 (E): H 7.801 7.801 7.825 -0.024 RESID 26 (Y): N 120.692 120.692 119.969 0.723 RESID 26 (Y): HA 4.184 4.184 4.234 -0.050 RESID 26 (Y): C 177.483 177.483 177.502 -0.019 RESID 26 (Y): CA 61.924 61.924 61.580 0.344 RESID 26 (Y): CB 37.837 37.837 38.702 -0.865 RESID 26 (Y): H 8.897 8.897 8.547 0.350 RESID 27 (D): N 118.898 118.898 119.312 -0.414 RESID 27 (D): HA 4.338 4.338 4.305 0.033 RESID 27 (D): C 178.535 178.535 178.256 0.279 RESID 27 (D): CA 57.864 57.864 57.560 0.304 RESID 27 (D): CB 40.797 40.797 40.755 0.042 RESID 27 (D): H 8.135 8.135 7.785 0.350 RESID 28 (E): N 121.020 121.020 120.929 0.091 RESID 28 (E): HA 4.101 4.101 4.063 0.038 RESID 28 (E): C 178.394 178.394 178.498 -0.104 RESID 28 (E): CA 59.450 59.450 59.102 0.348 RESID 28 (E): CB 29.231 29.231 29.395 -0.164 RESID 28 (E): H 7.655 7.655 8.374 -0.719 RESID 29 (F): N 121.567 121.567 120.481 1.086 RESID 29 (F): HA 3.765 3.765 3.932 -0.167 RESID 29 (F): C 176.169 176.169 177.160 -0.991 RESID 29 (F): CA 61.371 61.371 60.598 0.773 RESID 29 (F): CB 37.588 37.588 38.431 -0.842 RESID 29 (F): H 8.471 8.471 8.290 0.181 RESID 30 (K): N 118.916 118.916 119.338 -0.422 RESID 30 (K): HA 3.137 3.137 3.413 -0.276 RESID 30 (K): C 179.445 179.445 178.813 0.632 RESID 30 (K): CA 60.346 60.346 59.882 0.464 RESID 30 (K): CB 31.992 31.992 31.965 0.027 RESID 30 (K): H 8.287 8.287 8.201 0.086 RESID 31 (K): N 120.113 120.113 119.406 0.707 RESID 31 (K): HA 4.018 4.018 3.879 0.139 RESID 31 (K): C 179.918 179.918 179.310 0.608 RESID 31 (K): CA 59.700 59.700 59.645 0.055 RESID 31 (K): CB 32.300 32.300 32.223 0.077 RESID 31 (K): H 7.690 7.690 8.178 -0.488 RESID 32 (R): N 121.200 121.200 118.268 2.932 RESID 32 (R): HA 3.893 3.893 3.803 0.090 RESID 32 (R): C 178.990 178.990 178.725 0.265 RESID 32 (R): CA 59.452 59.452 59.590 -0.138 RESID 32 (R): CB 31.284 31.284 30.074 1.210 RESID 32 (R): H 8.299 8.299 8.449 -0.150 RESID 33 (R): N 120.223 120.223 120.283 -0.060 RESID 33 (R): HA 3.698 3.698 3.978 -0.280 RESID 33 (R): C 178.697 178.697 177.952 0.745 RESID 33 (R): CA 59.607 59.607 59.188 0.419 RESID 33 (R): CB 29.570 29.570 29.795 -0.225 RESID 33 (R): H 8.704 8.704 8.409 0.295 RESID 34 (E): N 119.860 119.860 119.088 0.772 RESID 34 (E): HA 4.046 4.046 4.017 0.029 RESID 34 (E): C 179.850 179.850 179.427 0.423 RESID 34 (E): CA 59.210 59.210 59.067 0.143 RESID 34 (E): CB 29.380 29.380 28.994 0.386 RESID 34 (E): H 7.941 7.941 8.458 -0.517 RESID 35 (S): N 115.261 115.261 115.766 -0.505 RESID 35 (S): HA 4.378 4.378 4.233 0.145 RESID 35 (S): C 175.339 175.339 176.132 -0.793 RESID 35 (S): CA 60.068 60.068 60.816 -0.749 RESID 35 (S): CB 63.321 63.321 63.202 0.119 RESID 35 (S): H 7.813 7.813 7.696 0.117 RESID 36 (R): N 119.557 119.557 119.513 0.044 RESID 36 (R): HA 4.439 4.439 4.442 -0.003 RESID 36 (R): C 177.524 177.524 175.981 1.543 RESID 36 (R): CA 55.794 55.794 54.740 1.054 RESID 36 (R): CB 30.276 30.276 30.270 0.005 RESID 36 (R): H 7.459 7.459 7.349 0.110 RESID 37 (G): N 109.722 109.722 106.493 3.229 RESID 37 (G): C 175.117 175.117 175.336 -0.219 RESID 37 (G): CA 46.691 46.691 45.501 1.190 RESID 37 (G): H 7.981 7.981 7.775 0.206 RESID 38 (G): N 104.904 104.904 106.734 -1.830 RESID 38 (G): C 174.489 174.489 175.297 -0.808 RESID 38 (G): CA 45.012 45.012 44.869 0.143 RESID 38 (G): H 8.271 8.271 8.731 -0.460 RESID 39 (K): N 122.169 122.169 123.458 -1.289 RESID 39 (K): HA 4.515 4.515 4.385 0.130 RESID 39 (K): C 174.995 174.995 175.121 -0.126 RESID 39 (K): CA 55.622 55.622 55.809 -0.187 RESID 39 (K): CB 30.846 30.846 31.480 -0.634 RESID 39 (K): H 7.471 7.471 7.612 -0.141 RESID 40 (Y): N 123.749 123.749 122.316 1.433 RESID 40 (Y): HA 4.893 4.893 4.719 0.174 RESID 40 (Y): C 173.883 173.883 173.629 0.254 RESID 40 (Y): CA 58.629 58.629 56.724 1.905 RESID 40 (Y): CB 40.871 40.871 40.764 0.106 RESID 40 (Y): H 7.687 7.687 8.094 -0.407 RESID 41 (S): N 124.561 124.561 122.313 2.248 RESID 41 (S): HA 5.061 5.061 4.692 0.369 RESID 41 (S): C 175.258 175.258 174.825 0.433 RESID 41 (S): CA 56.913 56.913 57.202 -0.289 RESID 41 (S): CB 67.136 67.136 64.772 2.364 RESID 41 (S): H 9.246 9.246 8.357 0.889 RESID 42 (I): N 122.298 122.298 121.252 1.046 RESID 42 (I): HA 3.384 3.384 3.283 0.101 RESID 42 (I): C 176.573 176.573 176.760 -0.187 RESID 42 (I): CA 63.317 63.317 63.845 -0.528 RESID 42 (I): CB 37.290 37.290 37.996 -0.706 RESID 42 (I): H 8.848 8.848 9.021 -0.173 RESID 43 (D): N 118.987 118.987 119.965 -0.978 RESID 43 (D): HA 4.317 4.317 4.227 0.090 RESID 43 (D): C 178.940 178.940 178.115 0.825 RESID 43 (D): CA 57.809 57.809 58.638 -0.829 RESID 43 (D): CB 40.722 40.722 40.073 0.649 RESID 43 (D): H 7.673 7.673 8.604 -0.931 RESID 44 (D): N 121.961 121.961 119.673 2.288 RESID 44 (D): HA 4.259 4.259 4.413 -0.154 RESID 44 (D): C 177.564 177.564 178.062 -0.498 RESID 44 (D): CA 57.624 57.624 57.114 0.510 RESID 44 (D): CB 41.244 41.244 40.910 0.334 RESID 44 (D): H 7.610 7.610 7.871 -0.261 RESID 45 (Y): N 121.352 121.352 120.635 0.717 RESID 45 (Y): HA 4.676 4.676 4.541 0.135 RESID 45 (Y): C 177.362 177.362 177.497 -0.135 RESID 45 (Y): CA 60.703 60.703 61.068 -0.365 RESID 45 (Y): CB 38.747 38.747 38.886 -0.139 RESID 45 (Y): H 7.750 7.750 7.241 0.509 RESID 46 (L): N 118.650 118.650 119.199 -0.549 RESID 46 (L): HA 3.697 3.697 3.758 -0.061 RESID 46 (L): C 179.850 179.850 179.109 0.741 RESID 46 (L): CA 57.807 57.807 57.261 0.546 RESID 46 (L): CB 41.205 41.205 41.431 -0.225 RESID 46 (L): H 8.544 8.544 8.682 -0.138 RESID 47 (A): N 121.991 121.991 121.547 0.444 RESID 47 (A): HA 4.190 4.190 3.945 0.245 RESID 47 (A): C 180.457 180.457 179.163 1.294 RESID 47 (A): CA 55.048 55.048 55.214 -0.166 RESID 47 (A): CB 18.337 18.337 18.062 0.275 RESID 47 (A): H 7.716 7.716 8.413 -0.697 RESID 48 (D): N 120.788 120.788 118.541 2.247 RESID 48 (D): HA 4.505 4.505 4.368 0.137 RESID 48 (D): C 178.596 178.596 178.145 0.451 RESID 48 (D): CA 57.361 57.361 56.783 0.578 RESID 48 (D): CB 40.076 40.076 41.101 -1.025 RESID 48 (D): H 8.316 8.316 7.547 0.769 RESID 49 (R): N 120.274 120.274 120.089 0.185 RESID 49 (R): HA 3.952 3.952 4.040 -0.088 RESID 49 (R): C 178.454 178.454 178.456 -0.002 RESID 49 (R): CA 58.133 58.133 58.634 -0.501 RESID 49 (R): CB 29.231 29.231 30.000 -0.769 RESID 49 (R): H 8.459 8.459 8.007 0.452 RESID 50 (E): N 118.834 118.834 117.488 1.346 RESID 50 (E): HA 4.101 4.101 4.055 0.046 RESID 50 (E): C 178.353 178.353 178.808 -0.455 RESID 50 (E): CA 58.928 58.928 58.896 0.032 RESID 50 (E): CB 29.530 29.530 29.080 0.450 RESID 50 (E): H 7.734 7.734 7.735 -0.001 RESID 51 (R): N 119.239 119.239 118.736 0.503 RESID 51 (R): HA 4.240 4.240 4.190 0.050 RESID 51 (R): C 178.370 178.370 178.570 -0.200 RESID 51 (R): CA 58.105 58.105 58.602 -0.497 RESID 51 (R): CB 30.649 30.649 30.226 0.423 RESID 51 (R): H 7.694 7.694 7.337 0.357 RESID 52 (E): N 119.667 119.667 120.037 -0.370 RESID 52 (E): HA 4.099 4.099 3.902 0.197 RESID 52 (E): C 178.370 178.370 178.713 -0.343 RESID 52 (E): CA 58.538 58.538 59.777 -1.239 RESID 52 (E): CB 29.661 29.661 29.146 0.515 RESID 52 (E): H 8.299 8.299 8.130 0.169 RESID 53 (E): N 119.152 119.152 118.104 1.048 RESID 53 (E): HA 4.210 4.210 3.947 0.263 RESID 53 (E): C 177.740 177.740 178.825 -1.085 RESID 53 (E): CA 58.172 58.172 59.364 -1.192 RESID 53 (E): CB 29.530 29.530 29.350 0.180 RESID 53 (E): H 8.098 8.098 7.781 0.317 RESID 54 (E): N 120.097 120.097 118.085 2.012 RESID 54 (E): HA 4.212 4.212 4.174 0.038 RESID 54 (E): C 177.443 177.443 179.233 -1.790 RESID 54 (E): CA 58.081 58.081 58.470 -0.389 RESID 54 (E): CB 29.788 29.788 29.277 0.511 RESID 54 (E): H 7.968 7.968 7.736 0.232 RESID 55 (L): N 120.563 120.563 119.850 0.713 RESID 55 (L): HA 4.288 4.288 4.120 0.168 RESID 55 (L): C 177.735 177.735 178.494 -0.759 RESID 55 (L): CA 56.070 56.070 56.611 -0.541 RESID 55 (L): CB 42.062 42.062 41.801 0.261 RESID 55 (L): H 7.905 7.905 7.877 0.028 RESID 56 (L): N 121.250 121.250 119.261 1.989 RESID 56 (L): HA 4.312 4.312 4.166 0.146 RESID 56 (L): C 177.726 177.726 177.828 -0.102 RESID 56 (L): CA 55.979 55.979 56.835 -0.856 RESID 56 (L): CB 42.635 42.635 42.797 -0.162 RESID 56 (L): H 7.859 7.859 7.709 0.150 RESID 57 (E): N 120.632 120.632 113.041 7.591 RESID 57 (E): HA 4.283 4.283 4.469 -0.186 RESID 57 (E): C 176.553 176.553 175.297 1.256 RESID 57 (E): CA 57.076 57.076 55.723 1.353 RESID 57 (E): CB 30.052 30.052 29.904 0.148 RESID 57 (E): H 8.153 8.153 8.191 -0.038 RESID 58 (R): N 121.282 121.282 122.970 -1.688 RESID 58 (R): HA 4.372 4.372 4.627 -0.255 RESID 58 (R): C 176.169 176.169 175.960 0.209 RESID 58 (R): CA 56.344 56.344 54.454 1.890 RESID 58 (R): CB 31.102 31.102 29.697 1.405 RESID 58 (R): H 8.146 8.146 7.620 0.526 RESID 59 (D): N 121.619 121.619 121.837 -0.218 RESID 59 (D): HA 4.639 4.639 4.623 0.016 RESID 59 (D): C 176.553 176.553 176.227 0.326 RESID 59 (D): CA 54.768 54.768 55.858 -1.090 RESID 59 (D): CB 41.256 41.256 40.782 0.474 RESID 59 (D): H 8.386 8.386 8.336 0.050 RESID 60 (E): N 121.214 121.214 117.952 3.262 RESID 60 (E): HA 4.273 4.273 4.069 0.204 RESID 60 (E): C 176.876 176.876 177.039 -0.163 RESID 60 (E): CA 57.361 57.361 58.402 -1.041 RESID 60 (E): CB 30.425 30.425 29.092 1.333 RESID 60 (E): H 8.372 8.372 8.575 -0.203 RESID 61 (E): N 121.077 121.077 117.067 4.010 RESID 61 (E): HA 4.210 4.210 4.278 -0.068 RESID 61 (E): C 176.832 176.832 177.035 -0.203 RESID 61 (E): CA 57.734 57.734 57.813 -0.079 RESID 61 (E): CB 30.425 30.425 31.092 -0.667 RESID 61 (E): H 8.384 8.384 7.701 0.683 RESID 62 (E): N 121.155 121.155 116.651 4.504 RESID 62 (E): HA 4.249 4.249 4.666 -0.417 RESID 62 (E): C 176.432 176.432 176.014 0.418 RESID 62 (E): CA 57.137 57.137 55.391 1.746 RESID 62 (E): CB 30.425 30.425 32.278 -1.853 RESID 62 (E): H 8.300 8.300 7.609 0.691 RESID 63 (A): N 124.607 124.607 123.057 1.550 RESID 63 (A): HA 4.293 4.293 4.030 0.263 RESID 63 (A): C 177.483 177.483 176.667 0.816 RESID 63 (A): CA 52.915 52.915 52.822 0.093 RESID 63 (A): CB 19.070 19.070 17.182 1.888 RESID 63 (A): H 8.178 8.178 8.590 -0.412 RESID 64 (I): N 118.941 118.941 120.158 -1.217 RESID 64 (I): HA 4.076 4.076 3.950 0.126 RESID 64 (I): C 176.047 176.047 176.630 -0.583 RESID 64 (I): CA 61.342 61.342 62.654 -1.312 RESID 64 (I): CB 38.700 38.700 38.373 0.327 RESID 64 (I): H 7.872 7.872 8.237 -0.365 RESID 65 (F): N 122.809 122.809 117.038 5.771 RESID 65 (F): HA 4.615 4.615 4.657 -0.042 RESID 65 (F): C 176.270 176.270 176.225 0.045 RESID 65 (F): CA 57.807 57.807 56.670 1.137 RESID 65 (F): CB 39.827 39.827 38.707 1.120 RESID 65 (F): H 8.188 8.188 7.807 0.381 RESID 66 (G): N 110.278 110.278 110.140 0.138 RESID 66 (G): C 173.802 173.802 173.994 -0.192 RESID 66 (G): CA 45.391 45.391 44.210 1.181 RESID 66 (G): H 8.213 8.213 6.881 1.332 RESID 67 (D): N 120.510 120.510 118.399 2.111 RESID 67 (D): HA 4.599 4.599 4.244 0.355 RESID 67 (D): C 176.897 176.897 175.711 1.186 RESID 67 (D): CA 54.425 54.425 55.633 -1.208 RESID 67 (D): CB 41.265 41.265 40.611 0.654 RESID 67 (D): H 8.254 8.254 8.651 -0.397 RESID 68 (G): N 108.789 108.789 107.127 1.662 RESID 68 (G): C 174.307 174.307 172.410 1.897 RESID 68 (G): CA 46.020 46.020 44.425 1.595 RESID 68 (G): H 8.342 8.342 7.800 0.542 RESID 69 (F): N 119.903 119.903 117.819 2.084 RESID 69 (F): HA 4.599 4.599 4.875 -0.276 RESID 69 (F): C 176.432 176.432 175.596 0.836 RESID 69 (F): CA 58.146 58.146 56.088 2.058 RESID 69 (F): CB 39.339 39.339 39.306 0.033 RESID 69 (F): H 8.178 8.178 8.104 0.074 RESID 70 (G): N 110.089 110.089 111.937 -1.848 RESID 70 (G): C 174.227 174.227 172.780 1.447 RESID 70 (G): CA 45.628 45.628 45.287 0.341 RESID 70 (G): H 8.382 8.382 8.496 -0.114 RESID 71 (L): N 121.600 121.600 116.331 5.269 RESID 71 (L): HA 4.290 4.290 4.776 -0.486 RESID 71 (L): C 177.645 177.645 176.009 1.636 RESID 71 (L): CA 55.500 55.500 54.128 1.372 RESID 71 (L): CB 42.400 42.400 43.532 -1.132 RESID 71 (L): H 8.069 8.069 7.821 0.248 RESID 72 (K): N 121.214 121.214 116.327 4.887 RESID 72 (K): HA 4.283 4.283 3.946 0.337 RESID 72 (K): C 176.553 176.553 175.986 0.567 RESID 72 (K): CA 56.594 56.594 56.940 -0.346 RESID 72 (K): CB 32.765 32.765 30.466 2.299 RESID 72 (K): H 8.372 8.372 8.549 -0.177 RESID 73 (A): N 124.187 124.187 120.046 4.141 RESID 73 (A): HA 4.347 4.347 4.153 0.194 RESID 73 (A): C 178.009 178.009 178.087 -0.078 RESID 73 (A): CA 52.597 52.597 53.929 -1.332 RESID 73 (A): CB 19.239 19.239 19.248 -0.009 RESID 73 (A): H 8.188 8.188 7.987 0.201 RESID 74 (T): N 112.973 112.973 116.419 -3.446 RESID 74 (T): HA 4.339 4.339 4.261 0.078 RESID 74 (T): C 174.753 174.753 173.828 0.925 RESID 74 (T): CA 62.046 62.046 61.856 0.190 RESID 74 (T): CB 69.779 69.779 68.652 1.127 RESID 74 (T): H 8.054 8.054 7.904 0.150 RESID 75 (R): N 123.112 123.112 127.430 -4.318 RESID 75 (R): HA 4.371 4.371 4.243 0.128 RESID 75 (R): C 176.411 176.411 177.004 -0.593 RESID 75 (R): CA 56.801 56.801 56.206 0.595 RESID 75 (R): CB 30.798 30.798 29.858 0.940 RESID 75 (R): H 8.296 8.296 8.733 -0.438 RESID 76 (R): N 121.977 121.977 126.216 -4.239 RESID 76 (R): HA 4.362 4.362 4.422 -0.060 RESID 76 (R): C 176.411 176.411 176.194 0.217 RESID 76 (R): CA 56.689 56.689 55.368 1.321 RESID 76 (R): CB 30.873 30.873 28.085 2.788 RESID 76 (R): H 8.360 8.360 8.407 -0.047 RESID 77 (S): N 116.981 116.981 115.985 0.996 RESID 77 (S): HA 4.483 4.483 4.574 -0.091 RESID 77 (S): C 174.672 174.672 175.001 -0.329 RESID 77 (S): CA 58.497 58.497 57.768 0.729 RESID 77 (S): CB 63.839 63.839 63.002 0.838 RESID 77 (S): H 8.325 8.325 8.354 -0.029 RESID 78 (R): N 123.324 123.324 121.584 1.740 RESID 78 (R): HA 4.377 4.377 4.282 0.095 RESID 78 (R): C 176.492 176.492 177.038 -0.546 RESID 78 (R): CA 56.619 56.619 56.731 -0.112 RESID 78 (R): CB 30.873 30.873 30.295 0.578 RESID 78 (R): H 8.421 8.421 7.910 0.511 RESID 79 (K): N 122.352 122.352 120.519 1.833 RESID 79 (K): HA 4.266 4.266 4.540 -0.274 RESID 79 (K): C 176.472 176.472 175.454 1.018 RESID 79 (K): CA 57.076 57.076 55.285 1.791 RESID 79 (K): CB 33.186 33.186 32.139 1.047 RESID 79 (K): H 8.300 8.300 7.672 0.628 RESID 80 (A): N 124.816 124.816 124.344 0.472 RESID 80 (A): HA 4.308 4.308 4.373 -0.065 RESID 80 (A): C 177.787 177.787 177.163 0.624 RESID 80 (A): CA 52.597 52.597 51.835 0.762 RESID 80 (A): CB 19.180 19.180 17.505 1.675 RESID 80 (A): H 8.269 8.269 8.453 -0.184 RESID 81 (E): N 120.243 120.243 119.402 0.841 RESID 81 (E): HA 4.278 4.278 4.206 0.072 RESID 81 (E): C 176.614 176.614 177.805 -1.191 RESID 81 (E): CA 56.893 56.893 57.793 -0.900 RESID 81 (E): CB 30.374 30.374 29.913 0.461 RESID 81 (E): H 8.283 8.283 7.889 0.394 RESID 82 (R): N 121.743 121.743 120.711 1.032 RESID 82 (R): HA 4.378 4.378 4.356 0.022 RESID 82 (R): C 175.946 175.946 175.251 0.695 RESID 82 (R): CA 56.047 56.047 55.509 0.538 RESID 82 (R): CB 30.757 30.757 29.191 1.567 RESID 82 (R): H 8.256 8.256 8.241 0.015 RESID 83 (A): N 125.049 125.049 126.660 -1.611 RESID 83 (A): HA 4.313 4.313 4.539 -0.226 RESID 83 (A): C 177.322 177.322 177.354 -0.032 RESID 83 (A): CA 52.872 52.872 52.512 0.360 RESID 83 (A): CB 19.239 19.239 20.528 -1.289 RESID 83 (A): H 8.241 8.241 7.839 0.402 RESID 84 (K): N 121.088 121.088 121.189 -0.101 RESID 84 (K): HA 4.286 4.286 4.526 -0.240 RESID 84 (K): C 175.460 175.460 175.396 0.064 RESID 84 (K): CA 56.316 56.316 55.838 0.478 RESID 84 (K): CB 32.923 32.923 30.759 2.164 RESID 84 (K): H 8.186 8.186 8.322 -0.136 N HA C CA CB H RESID 13 (P): ----- -0.083 0.985 0.648 1.480 ----- RESID 14 (G): 0.523 ----- -1.058 0.689 ----- 0.723 RESID 15 (V): 4.038 -0.060 0.923 -0.434 0.407 0.358 RESID 16 (F): 2.257 -0.050 2.495 0.311 -0.925 0.858 RESID 17 (R): -4.080 -0.104 0.840 2.590 0.734 0.001 RESID 18 (T): -2.398 0.162 -0.697 0.912 0.913 -0.185 RESID 19 (R): -7.253 0.193 -0.419 0.467 2.434 -0.683 RESID 20 (G): 0.479 ----- -0.228 0.091 ----- 0.013 RESID 21 (L): -0.625 0.524 1.022 -0.891 0.920 0.098 RESID 22 (T): -3.147 0.233 -0.061 -0.082 1.008 1.051 RESID 23 (D): 2.242 -0.036 0.979 1.099 -0.728 0.147 RESID 24 (E): -1.126 -0.105 1.080 1.109 -0.055 1.146 RESID 25 (E): 0.348 -0.037 -0.853 0.054 1.366 -0.024 RESID 26 (Y): 0.723 -0.050 -0.019 0.344 -0.865 0.350 RESID 27 (D): -0.414 0.033 0.279 0.304 0.042 0.350 RESID 28 (E): 0.091 0.038 -0.104 0.348 -0.164 -0.719 RESID 29 (F): 1.086 -0.167 -0.991 0.773 -0.842 0.181 RESID 30 (K): -0.422 -0.276 0.632 0.464 0.027 0.086 RESID 31 (K): 0.707 0.139 0.608 0.055 0.077 -0.488 RESID 32 (R): 2.932 0.090 0.265 -0.138 1.210 -0.150 RESID 33 (R): -0.060 -0.280 0.745 0.419 -0.225 0.295 RESID 34 (E): 0.772 0.029 0.423 0.143 0.386 -0.517 RESID 35 (S): -0.505 0.145 -0.793 -0.749 0.119 0.117 RESID 36 (R): 0.044 -0.003 1.543 1.054 0.005 0.110 RESID 37 (G): 3.229 ----- -0.219 1.190 ----- 0.206 RESID 38 (G): -1.830 ----- -0.808 0.143 ----- -0.460 RESID 39 (K): -1.289 0.130 -0.126 -0.187 -0.634 -0.141 RESID 40 (Y): 1.433 0.174 0.254 1.905 0.106 -0.407 RESID 41 (S): 2.248 0.369 0.433 -0.289 2.364 0.889 RESID 42 (I): 1.046 0.101 -0.187 -0.528 -0.706 -0.173 RESID 43 (D): -0.978 0.090 0.825 -0.829 0.649 -0.931 RESID 44 (D): 2.288 -0.154 -0.498 0.510 0.334 -0.261 RESID 45 (Y): 0.717 0.135 -0.135 -0.365 -0.139 0.509 RESID 46 (L): -0.549 -0.061 0.741 0.546 -0.225 -0.138 RESID 47 (A): 0.444 0.245 1.294 -0.166 0.275 -0.697 RESID 48 (D): 2.247 0.137 0.451 0.578 -1.025 0.769 RESID 49 (R): 0.185 -0.088 -0.002 -0.501 -0.769 0.452 RESID 50 (E): 1.346 0.046 -0.455 0.032 0.450 -0.001 RESID 51 (R): 0.503 0.050 -0.200 -0.497 0.423 0.357 RESID 52 (E): -0.370 0.197 -0.343 -1.239 0.515 0.169 RESID 53 (E): 1.048 0.263 -1.085 -1.192 0.180 0.317 RESID 54 (E): 2.012 0.038 -1.790 -0.389 0.511 0.232 RESID 55 (L): 0.713 0.168 -0.759 -0.541 0.261 0.028 RESID 56 (L): 1.989 0.146 -0.102 -0.856 -0.162 0.150 RESID 57 (E): 7.591 -0.186 1.256 1.353 0.148 -0.038 RESID 58 (R): -1.688 -0.255 0.209 1.890 1.405 0.526 RESID 59 (D): -0.218 0.016 0.326 -1.090 0.474 0.050 RESID 60 (E): 3.262 0.204 -0.163 -1.041 1.333 -0.203 RESID 61 (E): 4.010 -0.068 -0.203 -0.079 -0.667 0.683 RESID 62 (E): 4.504 -0.417 0.418 1.746 -1.853 0.691 RESID 63 (A): 1.550 0.263 0.816 0.093 1.888 -0.412 RESID 64 (I): -1.217 0.126 -0.583 -1.312 0.327 -0.365 RESID 65 (F): 5.771 -0.042 0.045 1.137 1.120 0.381 RESID 66 (G): 0.138 ----- -0.192 1.181 ----- 1.332 RESID 67 (D): 2.111 0.355 1.186 -1.208 0.654 -0.397 RESID 68 (G): 1.662 ----- 1.897 1.595 ----- 0.542 RESID 69 (F): 2.084 -0.276 0.836 2.058 0.033 0.074 RESID 70 (G): -1.848 ----- 1.447 0.341 ----- -0.114 RESID 71 (L): 5.269 -0.486 1.636 1.372 -1.132 0.248 RESID 72 (K): 4.887 0.337 0.567 -0.346 2.299 -0.177 RESID 73 (A): 4.141 0.194 -0.078 -1.332 -0.009 0.201 RESID 74 (T): -3.446 0.078 0.925 0.190 1.127 0.150 RESID 75 (R): -4.318 0.128 -0.593 0.595 0.940 -0.438 RESID 76 (R): -4.239 -0.060 0.217 1.321 2.788 -0.047 RESID 77 (S): 0.996 -0.091 -0.329 0.729 0.838 -0.029 RESID 78 (R): 1.740 0.095 -0.546 -0.112 0.578 0.511 RESID 79 (K): 1.833 -0.274 1.018 1.791 1.047 0.628 RESID 80 (A): 0.472 -0.065 0.624 0.762 1.675 -0.184 RESID 81 (E): 0.841 0.072 -1.191 -0.900 0.461 0.394 RESID 82 (R): 1.032 0.022 0.695 0.538 1.567 0.015 RESID 83 (A): -1.611 -0.226 -0.032 0.360 -1.289 0.402 RESID 84 (K): -0.101 -0.240 0.064 0.478 2.164 -0.136 DATA CS_STAT_INFO N RMS: 2.535 ppm Count: 72 Average Difference: -0.674 +/- 2.461 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 80 Average Difference: -0.070 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.817 ppm Count: 73 Average Difference: -0.206 +/- 0.796 ppm DATA CS_STAT_INFO CA RMS: 0.927 ppm Count: 73 Average Difference: -0.251 +/- 0.899 ppm DATA CS_STAT_INFO CB RMS: 1.067 ppm Count: 66 Average Difference: -0.390 +/- 1.001 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 72 Average Difference: -0.111 +/- 0.450 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 12 (R): N 121.400 121.400 122.637 -1.237 RESID 12 (R): HA 4.640 4.640 4.856 -0.216 RESID 12 (R): C 174.242 174.242 174.027 0.215 RESID 12 (R): CA 53.900 53.900 54.263 -0.363 RESID 12 (R): CB 30.400 30.400 30.462 -0.062 RESID 12 (R): H 8.140 8.140 8.003 0.137 RESID 13 (P): HA 4.457 4.457 4.694 -0.237 RESID 13 (P): C 177.524 177.524 176.472 1.052 RESID 13 (P): CA 63.259 63.259 62.721 0.538 RESID 13 (P): CB 32.067 32.067 30.963 1.104 RESID 14 (G): N 109.192 109.192 111.282 -2.090 RESID 14 (G): C 174.227 174.227 174.090 0.137 RESID 14 (G): CA 45.497 45.497 45.462 0.035 RESID 14 (G): H 8.467 8.467 8.179 0.288 RESID 15 (V): N 119.157 119.157 121.543 -2.386 RESID 15 (V): HA 4.081 4.081 4.079 0.002 RESID 15 (V): C 175.986 175.986 175.478 0.508 RESID 15 (V): CA 62.529 62.529 62.423 0.106 RESID 15 (V): CB 32.491 32.491 31.776 0.715 RESID 15 (V): H 7.837 7.837 7.926 -0.089 RESID 16 (F): N 123.110 123.110 125.791 -2.681 RESID 16 (F): HA 4.614 4.614 4.142 0.472 RESID 16 (F): C 175.804 175.804 173.682 2.122 RESID 16 (F): CA 58.398 58.398 58.471 -0.073 RESID 16 (F): CB 39.475 39.475 39.337 0.138 RESID 16 (F): H 8.265 8.265 8.590 -0.325 RESID 17 (R): N 122.074 122.074 123.269 -1.195 RESID 17 (R): HA 4.323 4.323 4.583 -0.260 RESID 17 (R): C 176.452 176.452 176.094 0.358 RESID 17 (R): CA 56.710 56.710 54.410 2.300 RESID 17 (R): CB 30.937 30.937 32.627 -1.690 RESID 17 (R): H 8.155 8.155 8.091 0.064 RESID 18 (T): N 114.223 114.223 114.274 -0.051 RESID 18 (T): HA 4.231 4.231 4.293 -0.062 RESID 18 (T): C 174.348 174.348 175.079 -0.731 RESID 18 (T): CA 62.410 62.410 63.129 -0.719 RESID 18 (T): CB 69.509 69.509 68.863 0.646 RESID 18 (T): H 8.015 8.015 8.541 -0.526 RESID 19 (R): N 120.957 120.957 127.279 -6.322 RESID 19 (R): HA 4.323 4.323 4.095 0.228 RESID 19 (R): C 175.986 175.986 176.695 -0.709 RESID 19 (R): CA 56.093 56.093 58.146 -2.053 RESID 19 (R): CB 30.480 30.480 30.680 -0.200 RESID 19 (R): H 8.080 8.080 8.720 -0.640 RESID 20 (G): N 107.963 107.963 106.187 1.776 RESID 20 (G): C 173.802 173.802 172.181 1.621 RESID 20 (G): CA 45.273 45.273 44.785 0.488 RESID 20 (G): H 8.241 8.241 8.048 0.193 RESID 21 (L): N 121.181 121.181 123.346 -2.165 RESID 21 (L): HA 4.770 4.770 4.604 0.166 RESID 21 (L): C 178.414 178.414 177.015 1.399 RESID 21 (L): CA 54.677 54.677 54.123 0.554 RESID 21 (L): CB 43.142 43.142 42.930 0.212 RESID 21 (L): H 7.967 7.967 8.052 -0.085 RESID 22 (T): N 114.494 114.494 116.596 -2.102 RESID 22 (T): HA 4.558 4.558 4.310 0.248 RESID 22 (T): C 175.359 175.359 175.267 0.092 RESID 22 (T): CA 61.316 61.316 61.123 0.193 RESID 22 (T): CB 71.015 71.015 70.255 0.760 RESID 22 (T): H 9.075 9.075 8.221 0.854 RESID 23 (D): N 121.204 121.204 120.505 0.699 RESID 23 (D): HA 4.485 4.485 4.349 0.136 RESID 23 (D): C 178.697 178.697 178.131 0.566 RESID 23 (D): CA 58.315 58.315 58.030 0.285 RESID 23 (D): CB 39.931 39.931 40.964 -1.033 RESID 23 (D): H 8.943 8.943 8.820 0.123 RESID 24 (E): N 119.241 119.241 118.588 0.653 RESID 24 (E): HA 4.199 4.199 4.136 0.063 RESID 24 (E): C 179.911 179.911 179.225 0.686 RESID 24 (E): CA 59.973 59.973 59.552 0.421 RESID 24 (E): CB 29.306 29.306 29.175 0.131 RESID 24 (E): H 8.741 8.741 8.642 0.099 RESID 25 (E): N 121.151 121.151 119.895 1.256 RESID 25 (E): HA 4.200 4.200 4.267 -0.067 RESID 25 (E): C 178.394 178.394 179.313 -0.919 RESID 25 (E): CA 59.178 59.178 58.684 0.494 RESID 25 (E): CB 30.873 30.873 29.472 1.401 RESID 25 (E): H 7.801 7.801 7.695 0.106 RESID 26 (Y): N 120.692 120.692 120.998 -0.306 RESID 26 (Y): HA 4.184 4.184 4.149 0.035 RESID 26 (Y): C 177.483 177.483 177.489 -0.006 RESID 26 (Y): CA 61.924 61.924 61.582 0.342 RESID 26 (Y): CB 37.837 37.837 38.717 -0.880 RESID 26 (Y): H 8.897 8.897 8.875 0.022 RESID 27 (D): N 118.898 118.898 119.992 -1.094 RESID 27 (D): HA 4.338 4.338 4.276 0.062 RESID 27 (D): C 178.535 178.535 178.152 0.383 RESID 27 (D): CA 57.864 57.864 58.106 -0.242 RESID 27 (D): CB 40.797 40.797 40.815 -0.018 RESID 27 (D): H 8.135 8.135 8.258 -0.123 RESID 28 (E): N 121.020 121.020 120.397 0.623 RESID 28 (E): HA 4.101 4.101 4.020 0.081 RESID 28 (E): C 178.394 178.394 178.636 -0.242 RESID 28 (E): CA 59.450 59.450 59.436 0.014 RESID 28 (E): CB 29.231 29.231 29.813 -0.582 RESID 28 (E): H 7.655 7.655 8.230 -0.575 RESID 29 (F): N 121.567 121.567 120.783 0.784 RESID 29 (F): HA 3.765 3.765 4.061 -0.296 RESID 29 (F): C 176.169 176.169 177.117 -0.948 RESID 29 (F): CA 61.371 61.371 60.628 0.743 RESID 29 (F): CB 37.588 37.588 38.274 -0.686 RESID 29 (F): H 8.471 8.471 8.165 0.306 RESID 30 (K): N 118.916 118.916 119.494 -0.578 RESID 30 (K): HA 3.137 3.137 3.313 -0.176 RESID 30 (K): C 179.445 179.445 178.616 0.829 RESID 30 (K): CA 60.346 60.346 59.798 0.548 RESID 30 (K): CB 31.992 31.992 31.878 0.114 RESID 30 (K): H 8.287 8.287 8.311 -0.024 RESID 31 (K): N 120.113 120.113 119.618 0.495 RESID 31 (K): HA 4.018 4.018 3.871 0.147 RESID 31 (K): C 179.918 179.918 179.090 0.828 RESID 31 (K): CA 59.700 59.700 59.503 0.197 RESID 31 (K): CB 32.300 32.300 32.354 -0.054 RESID 31 (K): H 7.690 7.690 8.356 -0.666 RESID 32 (R): N 121.200 121.200 117.884 3.316 RESID 32 (R): HA 3.893 3.893 3.914 -0.021 RESID 32 (R): C 178.990 178.990 178.858 0.132 RESID 32 (R): CA 59.452 59.452 59.140 0.312 RESID 32 (R): CB 31.284 31.284 30.187 1.097 RESID 32 (R): H 8.299 8.299 8.451 -0.152 RESID 33 (R): N 120.223 120.223 120.730 -0.507 RESID 33 (R): HA 3.698 3.698 4.021 -0.323 RESID 33 (R): C 178.697 178.697 177.756 0.941 RESID 33 (R): CA 59.607 59.607 59.249 0.358 RESID 33 (R): CB 29.570 29.570 29.823 -0.253 RESID 33 (R): H 8.704 8.704 8.426 0.278 RESID 34 (E): N 119.860 119.860 119.352 0.508 RESID 34 (E): HA 4.046 4.046 3.970 0.076 RESID 34 (E): C 179.850 179.850 179.275 0.575 RESID 34 (E): CA 59.210 59.210 59.416 -0.206 RESID 34 (E): CB 29.380 29.380 29.267 0.113 RESID 34 (E): H 7.941 7.941 8.620 -0.679 RESID 35 (S): N 115.261 115.261 115.948 -0.687 RESID 35 (S): HA 4.378 4.378 4.212 0.166 RESID 35 (S): C 175.339 175.339 176.086 -0.747 RESID 35 (S): CA 60.068 60.068 60.829 -0.761 RESID 35 (S): CB 63.321 63.321 63.184 0.137 RESID 35 (S): H 7.813 7.813 7.740 0.073 RESID 36 (R): N 119.557 119.557 119.407 0.150 RESID 36 (R): HA 4.439 4.439 4.425 0.014 RESID 36 (R): C 177.524 177.524 176.071 1.453 RESID 36 (R): CA 55.794 55.794 54.805 0.989 RESID 36 (R): CB 30.276 30.276 30.343 -0.067 RESID 36 (R): H 7.459 7.459 7.263 0.196 RESID 37 (G): N 109.722 109.722 106.230 3.492 RESID 37 (G): C 175.117 175.117 175.005 0.112 RESID 37 (G): CA 46.691 46.691 45.457 1.234 RESID 37 (G): H 7.981 7.981 8.097 -0.116 RESID 38 (G): N 104.904 104.904 106.091 -1.187 RESID 38 (G): C 174.489 174.489 174.885 -0.396 RESID 38 (G): CA 45.012 45.012 44.896 0.116 RESID 38 (G): H 8.271 8.271 8.588 -0.317 RESID 39 (K): N 122.169 122.169 123.512 -1.343 RESID 39 (K): HA 4.515 4.515 4.409 0.106 RESID 39 (K): C 174.995 174.995 175.151 -0.156 RESID 39 (K): CA 55.622 55.622 55.916 -0.294 RESID 39 (K): CB 30.846 30.846 31.512 -0.666 RESID 39 (K): H 7.471 7.471 7.530 -0.059 RESID 40 (Y): N 123.749 123.749 121.949 1.800 RESID 40 (Y): HA 4.893 4.893 4.604 0.289 RESID 40 (Y): C 173.883 173.883 173.871 0.012 RESID 40 (Y): CA 58.629 58.629 57.342 1.287 RESID 40 (Y): CB 40.871 40.871 40.320 0.551 RESID 40 (Y): H 7.687 7.687 7.998 -0.311 RESID 41 (S): N 124.561 124.561 120.611 3.950 RESID 41 (S): HA 5.061 5.061 4.578 0.483 RESID 41 (S): C 175.258 175.258 174.808 0.450 RESID 41 (S): CA 56.913 56.913 56.785 0.128 RESID 41 (S): CB 67.136 67.136 64.761 2.375 RESID 41 (S): H 9.246 9.246 7.917 1.329 RESID 42 (I): N 122.298 122.298 120.630 1.668 RESID 42 (I): HA 3.384 3.384 3.257 0.127 RESID 42 (I): C 176.573 176.573 176.285 0.288 RESID 42 (I): CA 63.317 63.317 62.330 0.987 RESID 42 (I): CB 37.290 37.290 37.692 -0.402 RESID 42 (I): H 8.848 8.848 8.931 -0.083 RESID 43 (D): N 118.987 118.987 117.260 1.727 RESID 43 (D): HA 4.317 4.317 3.725 0.592 RESID 43 (D): C 178.940 178.940 177.474 1.466 RESID 43 (D): CA 57.809 57.809 56.736 1.073 RESID 43 (D): CB 40.722 40.722 38.952 1.770 RESID 43 (D): H 7.673 7.673 8.091 -0.418 RESID 44 (D): N 121.961 121.961 120.143 1.818 RESID 44 (D): HA 4.259 4.259 4.231 0.028 RESID 44 (D): C 177.564 177.564 177.764 -0.200 RESID 44 (D): CA 57.624 57.624 56.706 0.918 RESID 44 (D): CB 41.244 41.244 40.877 0.367 RESID 44 (D): H 7.610 7.610 7.376 0.234 RESID 45 (Y): N 121.352 121.352 121.484 -0.132 RESID 45 (Y): HA 4.676 4.676 4.366 0.310 RESID 45 (Y): C 177.362 177.362 177.880 -0.518 RESID 45 (Y): CA 60.703 60.703 61.364 -0.661 RESID 45 (Y): CB 38.747 38.747 38.759 -0.012 RESID 45 (Y): H 7.750 7.750 7.221 0.529 RESID 46 (L): N 118.650 118.650 119.318 -0.668 RESID 46 (L): HA 3.697 3.697 3.861 -0.164 RESID 46 (L): C 179.850 179.850 178.790 1.060 RESID 46 (L): CA 57.807 57.807 57.666 0.141 RESID 46 (L): CB 41.205 41.205 41.527 -0.322 RESID 46 (L): H 8.544 8.544 8.721 -0.177 RESID 47 (A): N 121.991 121.991 121.510 0.481 RESID 47 (A): HA 4.190 4.190 3.911 0.279 RESID 47 (A): C 180.457 180.457 179.495 0.962 RESID 47 (A): CA 55.048 55.048 55.337 -0.289 RESID 47 (A): CB 18.337 18.337 17.989 0.348 RESID 47 (A): H 7.716 7.716 8.276 -0.560 RESID 48 (D): N 120.788 120.788 118.213 2.575 RESID 48 (D): HA 4.505 4.505 4.351 0.154 RESID 48 (D): C 178.596 178.596 177.798 0.798 RESID 48 (D): CA 57.361 57.361 56.747 0.614 RESID 48 (D): CB 40.076 40.076 40.957 -0.881 RESID 48 (D): H 8.316 8.316 7.626 0.690 RESID 49 (R): N 120.274 120.274 120.436 -0.162 RESID 49 (R): HA 3.952 3.952 3.719 0.233 RESID 49 (R): C 178.454 178.454 178.355 0.099 RESID 49 (R): CA 58.133 58.133 59.224 -1.091 RESID 49 (R): CB 29.231 29.231 30.087 -0.856 RESID 49 (R): H 8.459 8.459 8.191 0.268 RESID 50 (E): N 118.834 118.834 117.189 1.645 RESID 50 (E): HA 4.101 4.101 4.038 0.063 RESID 50 (E): C 178.353 178.353 179.351 -0.998 RESID 50 (E): CA 58.928 58.928 59.238 -0.310 RESID 50 (E): CB 29.530 29.530 28.998 0.532 RESID 50 (E): H 7.734 7.734 8.495 -0.761 RESID 51 (R): N 119.239 119.239 118.488 0.751 RESID 51 (R): HA 4.240 4.240 4.174 0.066 RESID 51 (R): C 178.370 178.370 178.853 -0.483 RESID 51 (R): CA 58.105 58.105 58.778 -0.673 RESID 51 (R): CB 30.649 30.649 30.530 0.119 RESID 51 (R): H 7.694 7.694 7.279 0.415 RESID 52 (E): N 119.667 119.667 119.040 0.627 RESID 52 (E): HA 4.099 4.099 4.039 0.060 RESID 52 (E): C 178.370 178.370 179.059 -0.689 RESID 52 (E): CA 58.538 58.538 58.769 -0.231 RESID 52 (E): CB 29.661 29.661 28.890 0.771 RESID 52 (E): H 8.299 8.299 8.521 -0.222 RESID 53 (E): N 119.152 119.152 118.310 0.842 RESID 53 (E): HA 4.210 4.210 4.016 0.194 RESID 53 (E): C 177.740 177.740 178.675 -0.935 RESID 53 (E): CA 58.172 58.172 59.500 -1.328 RESID 53 (E): CB 29.530 29.530 29.403 0.127 RESID 53 (E): H 8.098 8.098 8.285 -0.187 RESID 54 (E): N 120.097 120.097 118.389 1.708 RESID 54 (E): HA 4.212 4.212 4.208 0.004 RESID 54 (E): C 177.443 177.443 178.314 -0.871 RESID 54 (E): CA 58.081 58.081 58.468 -0.387 RESID 54 (E): CB 29.788 29.788 29.488 0.300 RESID 54 (E): H 7.968 7.968 7.788 0.180 RESID 55 (L): N 120.563 120.563 118.911 1.652 RESID 55 (L): HA 4.288 4.288 4.358 -0.070 RESID 55 (L): C 177.735 177.735 178.553 -0.818 RESID 55 (L): CA 56.070 56.070 56.290 -0.220 RESID 55 (L): CB 42.062 42.062 42.219 -0.157 RESID 55 (L): H 7.905 7.905 7.801 0.104 RESID 56 (L): N 121.250 121.250 120.511 0.739 RESID 56 (L): HA 4.312 4.312 4.233 0.079 RESID 56 (L): C 177.726 177.726 177.533 0.193 RESID 56 (L): CA 55.979 55.979 56.762 -0.783 RESID 56 (L): CB 42.635 42.635 42.654 -0.019 RESID 56 (L): H 7.859 7.859 7.909 -0.050 RESID 57 (E): N 120.632 120.632 117.431 3.201 RESID 57 (E): HA 4.283 4.283 4.548 -0.265 RESID 57 (E): C 176.553 176.553 174.627 1.926 RESID 57 (E): CA 57.076 57.076 54.843 2.233 RESID 57 (E): CB 30.052 30.052 30.815 -0.763 RESID 57 (E): H 8.153 8.153 7.579 0.574 RESID 58 (R): N 121.282 121.282 120.792 0.490 RESID 58 (R): HA 4.372 4.372 4.583 -0.211 RESID 58 (R): C 176.169 176.169 176.761 -0.592 RESID 58 (R): CA 56.344 56.344 55.134 1.210 RESID 58 (R): CB 31.102 31.102 31.606 -0.504 RESID 58 (R): H 8.146 8.146 8.433 -0.287 RESID 59 (D): N 121.619 121.619 126.736 -5.117 RESID 59 (D): HA 4.639 4.639 4.585 0.054 RESID 59 (D): C 176.553 176.553 177.426 -0.873 RESID 59 (D): CA 54.768 54.768 57.481 -2.713 RESID 59 (D): CB 41.256 41.256 40.989 0.268 RESID 59 (D): H 8.386 8.386 8.847 -0.461 RESID 60 (E): N 121.214 121.214 116.792 4.422 RESID 60 (E): HA 4.273 4.273 4.130 0.143 RESID 60 (E): C 176.876 176.876 177.320 -0.444 RESID 60 (E): CA 57.361 57.361 57.776 -0.415 RESID 60 (E): CB 30.425 30.425 28.988 1.437 RESID 60 (E): H 8.372 8.372 8.461 -0.089 RESID 61 (E): N 121.077 121.077 119.162 1.915 RESID 61 (E): HA 4.210 4.210 4.138 0.072 RESID 61 (E): C 176.832 176.832 177.286 -0.454 RESID 61 (E): CA 57.734 57.734 58.895 -1.161 RESID 61 (E): CB 30.425 30.425 30.023 0.402 RESID 61 (E): H 8.384 8.384 7.822 0.562 RESID 62 (E): N 121.155 121.155 115.617 5.538 RESID 62 (E): HA 4.249 4.249 4.546 -0.297 RESID 62 (E): C 176.432 176.432 174.399 2.033 RESID 62 (E): CA 57.137 57.137 57.250 -0.113 RESID 62 (E): CB 30.425 30.425 30.995 -0.570 RESID 62 (E): H 8.300 8.300 7.889 0.411 RESID 63 (A): N 124.607 124.607 122.346 2.261 RESID 63 (A): HA 4.293 4.293 4.763 -0.469 RESID 63 (A): C 177.483 177.483 176.905 0.578 RESID 63 (A): CA 52.915 52.915 52.101 0.814 RESID 63 (A): CB 19.070 19.070 19.033 0.037 RESID 63 (A): H 8.178 8.178 8.441 -0.263 RESID 64 (I): N 118.941 118.941 120.081 -1.140 RESID 64 (I): HA 4.076 4.076 4.288 -0.212 RESID 64 (I): C 176.047 176.047 176.617 -0.570 RESID 64 (I): CA 61.342 61.342 62.542 -1.200 RESID 64 (I): CB 38.700 38.700 39.909 -1.209 RESID 64 (I): H 7.872 7.872 8.512 -0.640 RESID 65 (F): N 122.809 122.809 119.154 3.655 RESID 65 (F): HA 4.615 4.615 4.993 -0.378 RESID 65 (F): C 176.270 176.270 176.196 0.074 RESID 65 (F): CA 57.807 57.807 56.977 0.830 RESID 65 (F): CB 39.827 39.827 38.683 1.144 RESID 65 (F): H 8.188 8.188 7.880 0.308 RESID 66 (G): N 110.278 110.278 108.780 1.498 RESID 66 (G): C 173.802 173.802 173.472 0.330 RESID 66 (G): CA 45.391 45.391 44.554 0.837 RESID 66 (G): H 8.213 8.213 7.885 0.328 RESID 67 (D): N 120.510 120.510 120.624 -0.114 RESID 67 (D): HA 4.599 4.599 4.320 0.279 RESID 67 (D): C 176.897 176.897 176.849 0.048 RESID 67 (D): CA 54.425 54.425 55.424 -0.999 RESID 67 (D): CB 41.265 41.265 40.747 0.518 RESID 67 (D): H 8.254 8.254 7.950 0.304 RESID 68 (G): N 108.789 108.789 105.448 3.341 RESID 68 (G): C 174.307 174.307 173.661 0.646 RESID 68 (G): CA 46.020 46.020 45.469 0.551 RESID 68 (G): H 8.342 8.342 8.424 -0.082 RESID 69 (F): N 119.903 119.903 116.275 3.628 RESID 69 (F): HA 4.599 4.599 4.898 -0.299 RESID 69 (F): C 176.432 176.432 176.286 0.146 RESID 69 (F): CA 58.146 58.146 56.288 1.858 RESID 69 (F): CB 39.339 39.339 39.214 0.125 RESID 69 (F): H 8.178 8.178 7.134 1.044 RESID 70 (G): N 110.089 110.089 107.790 2.299 RESID 70 (G): C 174.227 174.227 174.050 0.177 RESID 70 (G): CA 45.628 45.628 44.811 0.817 RESID 70 (G): H 8.382 8.382 8.318 0.064 RESID 71 (L): N 121.600 121.600 121.179 0.421 RESID 71 (L): HA 4.290 4.290 3.710 0.580 RESID 71 (L): C 177.645 177.645 177.991 -0.346 RESID 71 (L): CA 55.500 55.500 57.371 -1.871 RESID 71 (L): CB 42.400 42.400 40.776 1.624 RESID 71 (L): H 8.069 8.069 8.208 -0.139 RESID 72 (K): N 121.214 121.214 121.643 -0.429 RESID 72 (K): HA 4.283 4.283 4.026 0.257 RESID 72 (K): C 176.553 176.553 177.869 -1.316 RESID 72 (K): CA 56.594 56.594 58.399 -1.805 RESID 72 (K): CB 32.765 32.765 32.440 0.325 RESID 72 (K): H 8.372 8.372 8.384 -0.012 RESID 73 (A): N 124.187 124.187 119.300 4.887 RESID 73 (A): HA 4.347 4.347 4.228 0.119 RESID 73 (A): C 178.009 178.009 177.056 0.953 RESID 73 (A): CA 52.597 52.597 53.511 -0.914 RESID 73 (A): CB 19.239 19.239 19.233 0.006 RESID 73 (A): H 8.188 8.188 7.815 0.373 RESID 74 (T): N 112.973 112.973 111.056 1.917 RESID 74 (T): HA 4.339 4.339 4.437 -0.098 RESID 74 (T): C 174.753 174.753 174.079 0.674 RESID 74 (T): CA 62.046 62.046 61.205 0.841 RESID 74 (T): CB 69.779 69.779 69.371 0.409 RESID 74 (T): H 8.054 8.054 7.200 0.854 RESID 75 (R): N 123.112 123.112 124.637 -1.525 RESID 75 (R): HA 4.371 4.371 4.541 -0.170 RESID 75 (R): C 176.411 176.411 175.630 0.781 RESID 75 (R): CA 56.801 56.801 54.855 1.946 RESID 75 (R): CB 30.798 30.798 30.199 0.599 RESID 75 (R): H 8.296 8.296 8.587 -0.291 RESID 76 (R): N 121.977 121.977 122.323 -0.346 RESID 76 (R): HA 4.362 4.362 4.560 -0.198 RESID 76 (R): C 176.411 176.411 175.694 0.717 RESID 76 (R): CA 56.689 56.689 54.506 2.183 RESID 76 (R): CB 30.873 30.873 28.714 2.159 RESID 76 (R): H 8.360 8.360 8.258 0.102 RESID 77 (S): N 116.981 116.981 121.316 -4.335 RESID 77 (S): HA 4.483 4.483 4.453 0.030 RESID 77 (S): C 174.672 174.672 173.786 0.886 RESID 77 (S): CA 58.497 58.497 58.296 0.201 RESID 77 (S): CB 63.839 63.839 62.646 1.193 RESID 77 (S): H 8.325 8.325 8.595 -0.270 RESID 78 (R): N 123.324 123.324 123.736 -0.412 RESID 78 (R): HA 4.377 4.377 4.424 -0.047 RESID 78 (R): C 176.492 176.492 176.039 0.453 RESID 78 (R): CA 56.619 56.619 56.359 0.260 RESID 78 (R): CB 30.873 30.873 30.559 0.314 RESID 78 (R): H 8.421 8.421 7.779 0.642 RESID 79 (K): N 122.352 122.352 118.992 3.360 RESID 79 (K): HA 4.266 4.266 4.021 0.245 RESID 79 (K): C 176.472 176.472 175.399 1.073 RESID 79 (K): CA 57.076 57.076 56.717 0.359 RESID 79 (K): CB 33.186 33.186 29.441 3.745 RESID 79 (K): H 8.300 8.300 8.780 -0.480 RESID 80 (A): N 124.816 124.816 121.858 2.958 RESID 80 (A): HA 4.308 4.308 4.527 -0.219 RESID 80 (A): C 177.787 177.787 176.349 1.438 RESID 80 (A): CA 52.597 52.597 51.338 1.259 RESID 80 (A): CB 19.180 19.180 18.741 0.438 RESID 80 (A): H 8.269 8.269 7.803 0.466 RESID 81 (E): N 120.243 120.243 123.113 -2.870 RESID 81 (E): HA 4.278 4.278 4.207 0.071 RESID 81 (E): C 176.614 176.614 176.235 0.379 RESID 81 (E): CA 56.893 56.893 56.977 -0.084 RESID 81 (E): CB 30.374 30.374 29.986 0.388 RESID 81 (E): H 8.283 8.283 8.486 -0.203 RESID 82 (R): N 121.743 121.743 126.042 -4.299 RESID 82 (R): HA 4.378 4.378 4.492 -0.114 RESID 82 (R): C 175.946 175.946 175.141 0.805 RESID 82 (R): CA 56.047 56.047 56.270 -0.223 RESID 82 (R): CB 30.757 30.757 29.948 0.809 RESID 82 (R): H 8.256 8.256 8.607 -0.351 RESID 83 (A): N 125.049 125.049 127.270 -2.221 RESID 83 (A): HA 4.313 4.313 4.321 -0.008 RESID 83 (A): C 177.322 177.322 177.699 -0.377 RESID 83 (A): CA 52.872 52.872 52.760 0.113 RESID 83 (A): CB 19.239 19.239 19.218 0.021 RESID 83 (A): H 8.241 8.241 8.403 -0.162 RESID 84 (K): N 121.088 121.088 120.683 0.405 RESID 84 (K): HA 4.286 4.286 4.592 -0.306 RESID 84 (K): C 175.460 175.460 175.713 -0.253 RESID 84 (K): CA 56.316 56.316 55.771 0.545 RESID 84 (K): CB 32.923 32.923 32.543 0.380 RESID 84 (K): H 8.186 8.186 7.941 0.245 N HA C CA CB H RESID 13 (P): ----- -0.237 1.052 0.538 1.104 ----- RESID 14 (G): -2.090 ----- 0.137 0.035 ----- 0.288 RESID 15 (V): -2.386 0.002 0.508 0.106 0.715 -0.089 RESID 16 (F): -2.681 0.472 2.122 -0.073 0.138 -0.325 RESID 17 (R): -1.195 -0.260 0.358 2.300 -1.690 0.064 RESID 18 (T): -0.051 -0.062 -0.731 -0.719 0.646 -0.526 RESID 19 (R): -6.322 0.228 -0.709 -2.053 -0.200 -0.640 RESID 20 (G): 1.776 ----- 1.621 0.488 ----- 0.193 RESID 21 (L): -2.165 0.166 1.399 0.554 0.212 -0.085 RESID 22 (T): -2.102 0.248 0.092 0.193 0.760 0.854 RESID 23 (D): 0.699 0.136 0.566 0.285 -1.033 0.123 RESID 24 (E): 0.653 0.063 0.686 0.421 0.131 0.099 RESID 25 (E): 1.256 -0.067 -0.919 0.494 1.401 0.106 RESID 26 (Y): -0.306 0.035 -0.006 0.342 -0.880 0.022 RESID 27 (D): -1.094 0.062 0.383 -0.242 -0.018 -0.123 RESID 28 (E): 0.623 0.081 -0.242 0.014 -0.582 -0.575 RESID 29 (F): 0.784 -0.296 -0.948 0.743 -0.686 0.306 RESID 30 (K): -0.578 -0.176 0.829 0.548 0.114 -0.024 RESID 31 (K): 0.495 0.147 0.828 0.197 -0.054 -0.666 RESID 32 (R): 3.316 -0.021 0.132 0.312 1.097 -0.152 RESID 33 (R): -0.507 -0.323 0.941 0.358 -0.253 0.278 RESID 34 (E): 0.508 0.076 0.575 -0.206 0.113 -0.679 RESID 35 (S): -0.687 0.166 -0.747 -0.761 0.137 0.073 RESID 36 (R): 0.150 0.014 1.453 0.989 -0.067 0.196 RESID 37 (G): 3.492 ----- 0.112 1.234 ----- -0.116 RESID 38 (G): -1.187 ----- -0.396 0.116 ----- -0.317 RESID 39 (K): -1.343 0.106 -0.156 -0.294 -0.666 -0.059 RESID 40 (Y): 1.800 0.289 0.012 1.287 0.551 -0.311 RESID 41 (S): 3.950 0.483 0.450 0.128 2.375 1.329 RESID 42 (I): 1.668 0.127 0.288 0.987 -0.402 -0.083 RESID 43 (D): 1.727 0.592 1.466 1.073 1.770 -0.418 RESID 44 (D): 1.818 0.028 -0.200 0.918 0.367 0.234 RESID 45 (Y): -0.132 0.310 -0.518 -0.661 -0.012 0.529 RESID 46 (L): -0.668 -0.164 1.060 0.141 -0.322 -0.177 RESID 47 (A): 0.481 0.279 0.962 -0.289 0.348 -0.560 RESID 48 (D): 2.575 0.154 0.798 0.614 -0.881 0.690 RESID 49 (R): -0.162 0.233 0.099 -1.091 -0.856 0.268 RESID 50 (E): 1.645 0.063 -0.998 -0.310 0.532 -0.761 RESID 51 (R): 0.751 0.066 -0.483 -0.673 0.119 0.415 RESID 52 (E): 0.627 0.060 -0.689 -0.231 0.771 -0.222 RESID 53 (E): 0.842 0.194 -0.935 -1.328 0.127 -0.187 RESID 54 (E): 1.708 0.004 -0.871 -0.387 0.300 0.180 RESID 55 (L): 1.652 -0.070 -0.818 -0.220 -0.157 0.104 RESID 56 (L): 0.739 0.079 0.193 -0.783 -0.019 -0.050 RESID 57 (E): 3.201 -0.265 1.926 2.233 -0.763 0.574 RESID 58 (R): 0.490 -0.211 -0.592 1.210 -0.504 -0.287 RESID 59 (D): -5.117 0.054 -0.873 -2.713 0.268 -0.461 RESID 60 (E): 4.422 0.143 -0.444 -0.415 1.437 -0.089 RESID 61 (E): 1.915 0.072 -0.454 -1.161 0.402 0.562 RESID 62 (E): 5.538 -0.297 2.033 -0.113 -0.570 0.411 RESID 63 (A): 2.261 -0.469 0.578 0.814 0.037 -0.263 RESID 64 (I): -1.140 -0.212 -0.570 -1.200 -1.209 -0.640 RESID 65 (F): 3.655 -0.378 0.074 0.830 1.144 0.308 RESID 66 (G): 1.498 ----- 0.330 0.837 ----- 0.328 RESID 67 (D): -0.114 0.279 0.048 -0.999 0.518 0.304 RESID 68 (G): 3.341 ----- 0.646 0.551 ----- -0.082 RESID 69 (F): 3.628 -0.299 0.146 1.858 0.125 1.044 RESID 70 (G): 2.299 ----- 0.177 0.817 ----- 0.064 RESID 71 (L): 0.421 0.580 -0.346 -1.871 1.624 -0.139 RESID 72 (K): -0.429 0.257 -1.316 -1.805 0.325 -0.012 RESID 73 (A): 4.887 0.119 0.953 -0.914 0.006 0.373 RESID 74 (T): 1.917 -0.098 0.674 0.841 0.409 0.854 RESID 75 (R): -1.525 -0.170 0.781 1.946 0.599 -0.291 RESID 76 (R): -0.346 -0.198 0.717 2.183 2.159 0.102 RESID 77 (S): -4.335 0.030 0.886 0.201 1.193 -0.270 RESID 78 (R): -0.412 -0.047 0.453 0.260 0.314 0.642 RESID 79 (K): 3.360 0.245 1.073 0.359 3.745 -0.480 RESID 80 (A): 2.958 -0.219 1.438 1.259 0.438 0.466 RESID 81 (E): -2.870 0.071 0.379 -0.084 0.388 -0.203 RESID 82 (R): -4.299 -0.114 0.805 -0.223 0.809 -0.351 RESID 83 (A): -2.221 -0.008 -0.377 0.113 0.021 -0.162 RESID 84 (K): 0.405 -0.306 -0.253 0.545 0.380 0.245 DATA CS_STAT_INFO N RMS: 2.341 ppm Count: 72 Average Difference: -0.448 +/- 2.313 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 80 Average Difference: -0.061 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.824 ppm Count: 73 Average Difference: -0.245 +/- 0.792 ppm DATA CS_STAT_INFO CA RMS: 0.974 ppm Count: 73 Average Difference: -0.138 +/- 0.971 ppm DATA CS_STAT_INFO CB RMS: 0.916 ppm Count: 66 Average Difference: -0.277 +/- 0.880 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 72 Average Difference: -0.026 +/- 0.421 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 12 (R): N 121.400 121.400 122.560 -1.160 RESID 12 (R): HA 4.640 4.640 4.803 -0.163 RESID 12 (R): C 174.242 174.242 173.642 0.600 RESID 12 (R): CA 53.900 53.900 54.426 -0.526 RESID 12 (R): CB 30.400 30.400 30.528 -0.128 RESID 12 (R): H 8.140 8.140 8.312 -0.172 RESID 13 (P): HA 4.457 4.457 4.500 -0.043 RESID 13 (P): C 177.524 177.524 176.285 1.239 RESID 13 (P): CA 63.259 63.259 63.112 0.147 RESID 13 (P): CB 32.067 32.067 30.836 1.231 RESID 14 (G): N 109.192 109.192 111.144 -1.952 RESID 14 (G): C 174.227 174.227 173.033 1.194 RESID 14 (G): CA 45.497 45.497 45.189 0.308 RESID 14 (G): H 8.467 8.467 8.138 0.329 RESID 15 (V): N 119.157 119.157 121.046 -1.889 RESID 15 (V): HA 4.081 4.081 3.978 0.103 RESID 15 (V): C 175.986 175.986 175.562 0.424 RESID 15 (V): CA 62.529 62.529 63.029 -0.499 RESID 15 (V): CB 32.491 32.491 32.536 -0.045 RESID 15 (V): H 7.837 7.837 7.634 0.203 RESID 16 (F): N 123.110 123.110 125.645 -2.535 RESID 16 (F): HA 4.614 4.614 4.164 0.450 RESID 16 (F): C 175.804 175.804 173.972 1.832 RESID 16 (F): CA 58.398 58.398 58.503 -0.105 RESID 16 (F): CB 39.475 39.475 38.782 0.693 RESID 16 (F): H 8.265 8.265 8.803 -0.538 RESID 17 (R): N 122.074 122.074 120.999 1.075 RESID 17 (R): HA 4.323 4.323 4.290 0.033 RESID 17 (R): C 176.452 176.452 175.921 0.531 RESID 17 (R): CA 56.710 56.710 55.601 1.109 RESID 17 (R): CB 30.937 30.937 29.689 1.248 RESID 17 (R): H 8.155 8.155 7.747 0.408 RESID 18 (T): N 114.223 114.223 121.584 -7.361 RESID 18 (T): HA 4.231 4.231 3.838 0.393 RESID 18 (T): C 174.348 174.348 175.448 -1.100 RESID 18 (T): CA 62.410 62.410 64.231 -1.821 RESID 18 (T): CB 69.509 69.509 69.108 0.401 RESID 18 (T): H 8.015 8.015 8.274 -0.259 RESID 19 (R): N 120.957 120.957 119.275 1.682 RESID 19 (R): HA 4.323 4.323 3.966 0.357 RESID 19 (R): C 175.986 175.986 175.812 0.174 RESID 19 (R): CA 56.093 56.093 58.067 -1.974 RESID 19 (R): CB 30.480 30.480 29.175 1.305 RESID 19 (R): H 8.080 8.080 8.290 -0.210 RESID 20 (G): N 107.963 107.963 105.086 2.877 RESID 20 (G): C 173.802 173.802 173.035 0.767 RESID 20 (G): CA 45.273 45.273 45.030 0.243 RESID 20 (G): H 8.241 8.241 8.315 -0.074 RESID 21 (L): N 121.181 121.181 123.233 -2.052 RESID 21 (L): HA 4.770 4.770 4.419 0.351 RESID 21 (L): C 178.414 178.414 177.209 1.205 RESID 21 (L): CA 54.677 54.677 55.399 -0.722 RESID 21 (L): CB 43.142 43.142 42.065 1.077 RESID 21 (L): H 7.967 7.967 7.640 0.327 RESID 22 (T): N 114.494 114.494 117.481 -2.987 RESID 22 (T): HA 4.558 4.558 4.367 0.191 RESID 22 (T): C 175.359 175.359 175.284 0.075 RESID 22 (T): CA 61.316 61.316 60.857 0.459 RESID 22 (T): CB 71.015 71.015 70.304 0.711 RESID 22 (T): H 9.075 9.075 8.013 1.062 RESID 23 (D): N 121.204 121.204 119.927 1.277 RESID 23 (D): HA 4.485 4.485 4.347 0.138 RESID 23 (D): C 178.697 178.697 178.098 0.599 RESID 23 (D): CA 58.315 58.315 57.940 0.375 RESID 23 (D): CB 39.931 39.931 40.960 -1.029 RESID 23 (D): H 8.943 8.943 8.801 0.142 RESID 24 (E): N 119.241 119.241 119.212 0.029 RESID 24 (E): HA 4.199 4.199 4.073 0.126 RESID 24 (E): C 179.911 179.911 179.059 0.852 RESID 24 (E): CA 59.973 59.973 59.465 0.508 RESID 24 (E): CB 29.306 29.306 29.499 -0.193 RESID 24 (E): H 8.741 8.741 8.193 0.548 RESID 25 (E): N 121.151 121.151 120.186 0.965 RESID 25 (E): HA 4.200 4.200 4.241 -0.041 RESID 25 (E): C 178.394 178.394 179.222 -0.828 RESID 25 (E): CA 59.178 59.178 58.947 0.231 RESID 25 (E): CB 30.873 30.873 29.544 1.329 RESID 25 (E): H 7.801 7.801 7.703 0.098 RESID 26 (Y): N 120.692 120.692 120.733 -0.041 RESID 26 (Y): HA 4.184 4.184 4.100 0.084 RESID 26 (Y): C 177.483 177.483 177.601 -0.118 RESID 26 (Y): CA 61.924 61.924 61.567 0.357 RESID 26 (Y): CB 37.837 37.837 38.650 -0.813 RESID 26 (Y): H 8.897 8.897 8.796 0.101 RESID 27 (D): N 118.898 118.898 119.508 -0.610 RESID 27 (D): HA 4.338 4.338 4.278 0.060 RESID 27 (D): C 178.535 178.535 177.997 0.538 RESID 27 (D): CA 57.864 57.864 57.834 0.029 RESID 27 (D): CB 40.797 40.797 40.763 0.034 RESID 27 (D): H 8.135 8.135 8.293 -0.158 RESID 28 (E): N 121.020 121.020 120.540 0.480 RESID 28 (E): HA 4.101 4.101 4.070 0.031 RESID 28 (E): C 178.394 178.394 178.565 -0.171 RESID 28 (E): CA 59.450 59.450 59.035 0.415 RESID 28 (E): CB 29.231 29.231 29.441 -0.209 RESID 28 (E): H 7.655 7.655 8.319 -0.664 RESID 29 (F): N 121.567 121.567 120.816 0.751 RESID 29 (F): HA 3.765 3.765 3.896 -0.131 RESID 29 (F): C 176.169 176.169 177.048 -0.879 RESID 29 (F): CA 61.371 61.371 60.745 0.626 RESID 29 (F): CB 37.588 37.588 38.444 -0.856 RESID 29 (F): H 8.471 8.471 8.254 0.217 RESID 30 (K): N 118.916 118.916 119.363 -0.447 RESID 30 (K): HA 3.137 3.137 3.432 -0.295 RESID 30 (K): C 179.445 179.445 178.638 0.807 RESID 30 (K): CA 60.346 60.346 59.758 0.588 RESID 30 (K): CB 31.992 31.992 31.899 0.093 RESID 30 (K): H 8.287 8.287 8.273 0.014 RESID 31 (K): N 120.113 120.113 119.680 0.433 RESID 31 (K): HA 4.018 4.018 3.871 0.147 RESID 31 (K): C 179.918 179.918 179.011 0.907 RESID 31 (K): CA 59.700 59.700 59.589 0.111 RESID 31 (K): CB 32.300 32.300 32.323 -0.023 RESID 31 (K): H 7.690 7.690 8.313 -0.623 RESID 32 (R): N 121.200 121.200 117.638 3.562 RESID 32 (R): HA 3.893 3.893 3.871 0.022 RESID 32 (R): C 178.990 178.990 178.789 0.201 RESID 32 (R): CA 59.452 59.452 59.297 0.155 RESID 32 (R): CB 31.284 31.284 30.189 1.095 RESID 32 (R): H 8.299 8.299 8.281 0.018 RESID 33 (R): N 120.223 120.223 120.484 -0.261 RESID 33 (R): HA 3.698 3.698 3.974 -0.276 RESID 33 (R): C 178.697 178.697 177.763 0.934 RESID 33 (R): CA 59.607 59.607 59.145 0.462 RESID 33 (R): CB 29.570 29.570 29.810 -0.240 RESID 33 (R): H 8.704 8.704 8.354 0.350 RESID 34 (E): N 119.860 119.860 119.318 0.542 RESID 34 (E): HA 4.046 4.046 3.973 0.073 RESID 34 (E): C 179.850 179.850 179.134 0.716 RESID 34 (E): CA 59.210 59.210 59.485 -0.275 RESID 34 (E): CB 29.380 29.380 29.208 0.172 RESID 34 (E): H 7.941 7.941 8.475 -0.534 RESID 35 (S): N 115.261 115.261 115.532 -0.271 RESID 35 (S): HA 4.378 4.378 4.210 0.168 RESID 35 (S): C 175.339 175.339 175.688 -0.349 RESID 35 (S): CA 60.068 60.068 60.678 -0.610 RESID 35 (S): CB 63.321 63.321 63.132 0.189 RESID 35 (S): H 7.813 7.813 7.619 0.194 RESID 36 (R): N 119.557 119.557 119.620 -0.063 RESID 36 (R): HA 4.439 4.439 4.404 0.035 RESID 36 (R): C 177.524 177.524 175.821 1.703 RESID 36 (R): CA 55.794 55.794 54.993 0.801 RESID 36 (R): CB 30.276 30.276 29.871 0.405 RESID 36 (R): H 7.459 7.459 7.160 0.299 RESID 37 (G): N 109.722 109.722 106.795 2.927 RESID 37 (G): C 175.117 175.117 175.337 -0.220 RESID 37 (G): CA 46.691 46.691 45.545 1.145 RESID 37 (G): H 7.981 7.981 7.894 0.087 RESID 38 (G): N 104.904 104.904 106.077 -1.173 RESID 38 (G): C 174.489 174.489 174.702 -0.213 RESID 38 (G): CA 45.012 45.012 44.954 0.058 RESID 38 (G): H 8.271 8.271 8.706 -0.435 RESID 39 (K): N 122.169 122.169 123.538 -1.369 RESID 39 (K): HA 4.515 4.515 4.517 -0.002 RESID 39 (K): C 174.995 174.995 174.988 0.007 RESID 39 (K): CA 55.622 55.622 55.751 -0.129 RESID 39 (K): CB 30.846 30.846 31.996 -1.150 RESID 39 (K): H 7.471 7.471 7.542 -0.071 RESID 40 (Y): N 123.749 123.749 123.389 0.360 RESID 40 (Y): HA 4.893 4.893 4.696 0.197 RESID 40 (Y): C 173.883 173.883 173.594 0.289 RESID 40 (Y): CA 58.629 58.629 57.010 1.619 RESID 40 (Y): CB 40.871 40.871 40.432 0.439 RESID 40 (Y): H 7.687 7.687 7.738 -0.051 RESID 41 (S): N 124.561 124.561 121.008 3.553 RESID 41 (S): HA 5.061 5.061 4.630 0.431 RESID 41 (S): C 175.258 175.258 175.043 0.215 RESID 41 (S): CA 56.913 56.913 57.520 -0.607 RESID 41 (S): CB 67.136 67.136 64.491 2.645 RESID 41 (S): H 9.246 9.246 8.027 1.219 RESID 42 (I): N 122.298 122.298 121.947 0.351 RESID 42 (I): HA 3.384 3.384 3.158 0.226 RESID 42 (I): C 176.573 176.573 176.181 0.392 RESID 42 (I): CA 63.317 63.317 63.605 -0.288 RESID 42 (I): CB 37.290 37.290 37.275 0.015 RESID 42 (I): H 8.848 8.848 8.618 0.230 RESID 43 (D): N 118.987 118.987 117.893 1.094 RESID 43 (D): HA 4.317 4.317 4.219 0.098 RESID 43 (D): C 178.940 178.940 178.146 0.794 RESID 43 (D): CA 57.809 57.809 57.276 0.533 RESID 43 (D): CB 40.722 40.722 39.259 1.463 RESID 43 (D): H 7.673 7.673 8.582 -0.909 RESID 44 (D): N 121.961 121.961 120.095 1.866 RESID 44 (D): HA 4.259 4.259 4.343 -0.084 RESID 44 (D): C 177.564 177.564 177.930 -0.366 RESID 44 (D): CA 57.624 57.624 56.602 1.022 RESID 44 (D): CB 41.244 41.244 40.251 0.993 RESID 44 (D): H 7.610 7.610 8.238 -0.628 RESID 45 (Y): N 121.352 121.352 121.449 -0.097 RESID 45 (Y): HA 4.676 4.676 4.429 0.246 RESID 45 (Y): C 177.362 177.362 178.044 -0.682 RESID 45 (Y): CA 60.703 60.703 61.190 -0.487 RESID 45 (Y): CB 38.747 38.747 38.681 0.066 RESID 45 (Y): H 7.750 7.750 7.236 0.514 RESID 46 (L): N 118.650 118.650 118.818 -0.168 RESID 46 (L): HA 3.697 3.697 3.690 0.007 RESID 46 (L): C 179.850 179.850 178.867 0.983 RESID 46 (L): CA 57.807 57.807 57.707 0.100 RESID 46 (L): CB 41.205 41.205 41.364 -0.159 RESID 46 (L): H 8.544 8.544 8.941 -0.397 RESID 47 (A): N 121.991 121.991 121.443 0.548 RESID 47 (A): HA 4.190 4.190 3.938 0.252 RESID 47 (A): C 180.457 180.457 178.770 1.687 RESID 47 (A): CA 55.048 55.048 55.322 -0.274 RESID 47 (A): CB 18.337 18.337 18.018 0.319 RESID 47 (A): H 7.716 7.716 7.966 -0.250 RESID 48 (D): N 120.788 120.788 118.013 2.775 RESID 48 (D): HA 4.505 4.505 4.437 0.068 RESID 48 (D): C 178.596 178.596 178.075 0.521 RESID 48 (D): CA 57.361 57.361 56.269 1.092 RESID 48 (D): CB 40.076 40.076 41.027 -0.951 RESID 48 (D): H 8.316 8.316 7.446 0.870 RESID 49 (R): N 120.274 120.274 120.279 -0.005 RESID 49 (R): HA 3.952 3.952 4.005 -0.053 RESID 49 (R): C 178.454 178.454 178.390 0.064 RESID 49 (R): CA 58.133 58.133 58.581 -0.448 RESID 49 (R): CB 29.231 29.231 29.924 -0.693 RESID 49 (R): H 8.459 8.459 8.100 0.359 RESID 50 (E): N 118.834 118.834 115.741 3.093 RESID 50 (E): HA 4.101 4.101 4.104 -0.003 RESID 50 (E): C 178.353 178.353 177.883 0.470 RESID 50 (E): CA 58.928 58.928 58.293 0.635 RESID 50 (E): CB 29.530 29.530 29.213 0.317 RESID 50 (E): H 7.734 7.734 7.854 -0.120 RESID 51 (R): N 119.239 119.239 117.279 1.960 RESID 51 (R): HA 4.240 4.240 4.343 -0.103 RESID 51 (R): C 178.370 178.370 178.226 0.144 RESID 51 (R): CA 58.105 58.105 57.730 0.376 RESID 51 (R): CB 30.649 30.649 31.021 -0.372 RESID 51 (R): H 7.694 7.694 7.623 0.071 RESID 52 (E): N 119.667 119.667 120.241 -0.574 RESID 52 (E): HA 4.099 4.099 3.983 0.116 RESID 52 (E): C 178.370 178.370 178.406 -0.036 RESID 52 (E): CA 58.538 58.538 59.380 -0.842 RESID 52 (E): CB 29.661 29.661 28.900 0.761 RESID 52 (E): H 8.299 8.299 8.185 0.114 RESID 53 (E): N 119.152 119.152 118.563 0.589 RESID 53 (E): HA 4.210 4.210 3.986 0.224 RESID 53 (E): C 177.740 177.740 178.802 -1.062 RESID 53 (E): CA 58.172 58.172 59.242 -1.070 RESID 53 (E): CB 29.530 29.530 29.410 0.120 RESID 53 (E): H 8.098 8.098 8.231 -0.133 RESID 54 (E): N 120.097 120.097 117.014 3.083 RESID 54 (E): HA 4.212 4.212 4.299 -0.087 RESID 54 (E): C 177.443 177.443 177.985 -0.542 RESID 54 (E): CA 58.081 58.081 58.010 0.071 RESID 54 (E): CB 29.788 29.788 29.646 0.142 RESID 54 (E): H 7.968 7.968 7.915 0.053 RESID 55 (L): N 120.563 120.563 119.019 1.544 RESID 55 (L): HA 4.288 4.288 4.225 0.063 RESID 55 (L): C 177.735 177.735 178.355 -0.620 RESID 55 (L): CA 56.070 56.070 56.020 0.050 RESID 55 (L): CB 42.062 42.062 42.296 -0.234 RESID 55 (L): H 7.905 7.905 7.374 0.531 RESID 56 (L): N 121.250 121.250 119.272 1.978 RESID 56 (L): HA 4.312 4.312 4.163 0.149 RESID 56 (L): C 177.726 177.726 177.472 0.254 RESID 56 (L): CA 55.979 55.979 56.634 -0.655 RESID 56 (L): CB 42.635 42.635 42.540 0.095 RESID 56 (L): H 7.859 7.859 7.860 -0.001 RESID 57 (E): N 120.632 120.632 114.379 6.253 RESID 57 (E): HA 4.283 4.283 4.639 -0.356 RESID 57 (E): C 176.553 176.553 174.602 1.951 RESID 57 (E): CA 57.076 57.076 55.493 1.583 RESID 57 (E): CB 30.052 30.052 32.377 -2.325 RESID 57 (E): H 8.153 8.153 8.209 -0.056 RESID 58 (R): N 121.282 121.282 123.928 -2.646 RESID 58 (R): HA 4.372 4.372 4.619 -0.247 RESID 58 (R): C 176.169 176.169 176.067 0.102 RESID 58 (R): CA 56.344 56.344 55.456 0.888 RESID 58 (R): CB 31.102 31.102 31.824 -0.722 RESID 58 (R): H 8.146 8.146 8.802 -0.656 RESID 59 (D): N 121.619 121.619 126.356 -4.737 RESID 59 (D): HA 4.639 4.639 4.675 -0.036 RESID 59 (D): C 176.553 176.553 176.135 0.418 RESID 59 (D): CA 54.768 54.768 55.905 -1.137 RESID 59 (D): CB 41.256 41.256 40.745 0.511 RESID 59 (D): H 8.386 8.386 8.974 -0.588 RESID 60 (E): N 121.214 121.214 118.180 3.034 RESID 60 (E): HA 4.273 4.273 4.210 0.063 RESID 60 (E): C 176.876 176.876 176.846 0.030 RESID 60 (E): CA 57.361 57.361 56.723 0.638 RESID 60 (E): CB 30.425 30.425 29.461 0.964 RESID 60 (E): H 8.372 8.372 8.099 0.273 RESID 61 (E): N 121.077 121.077 120.296 0.781 RESID 61 (E): HA 4.210 4.210 4.216 -0.006 RESID 61 (E): C 176.832 176.832 176.999 -0.167 RESID 61 (E): CA 57.734 57.734 58.515 -0.781 RESID 61 (E): CB 30.425 30.425 30.254 0.171 RESID 61 (E): H 8.384 8.384 8.133 0.251 RESID 62 (E): N 121.155 121.155 115.967 5.188 RESID 62 (E): HA 4.249 4.249 4.630 -0.381 RESID 62 (E): C 176.432 176.432 175.378 1.054 RESID 62 (E): CA 57.137 57.137 57.128 0.009 RESID 62 (E): CB 30.425 30.425 30.521 -0.096 RESID 62 (E): H 8.300 8.300 8.476 -0.176 RESID 63 (A): N 124.607 124.607 121.071 3.536 RESID 63 (A): HA 4.293 4.293 4.401 -0.108 RESID 63 (A): C 177.483 177.483 177.452 0.031 RESID 63 (A): CA 52.915 52.915 51.589 1.326 RESID 63 (A): CB 19.070 19.070 20.555 -1.485 RESID 63 (A): H 8.178 8.178 8.084 0.094 RESID 64 (I): N 118.941 118.941 115.564 3.377 RESID 64 (I): HA 4.076 4.076 3.639 0.437 RESID 64 (I): C 176.047 176.047 176.405 -0.358 RESID 64 (I): CA 61.342 61.342 64.403 -3.061 RESID 64 (I): CB 38.700 38.700 37.241 1.459 RESID 64 (I): H 7.872 7.872 8.575 -0.703 RESID 65 (F): N 122.809 122.809 119.424 3.385 RESID 65 (F): HA 4.615 4.615 4.468 0.147 RESID 65 (F): C 176.270 176.270 176.957 -0.687 RESID 65 (F): CA 57.807 57.807 59.304 -1.497 RESID 65 (F): CB 39.827 39.827 38.749 1.078 RESID 65 (F): H 8.188 8.188 7.985 0.203 RESID 66 (G): N 110.278 110.278 108.205 2.073 RESID 66 (G): C 173.802 173.802 173.867 -0.065 RESID 66 (G): CA 45.391 45.391 45.727 -0.336 RESID 66 (G): H 8.213 8.213 7.442 0.771 RESID 67 (D): N 120.510 120.510 119.674 0.836 RESID 67 (D): HA 4.599 4.599 4.562 0.037 RESID 67 (D): C 176.897 176.897 175.876 1.021 RESID 67 (D): CA 54.425 54.425 54.306 0.119 RESID 67 (D): CB 41.265 41.265 41.455 -0.190 RESID 67 (D): H 8.254 8.254 8.225 0.029 RESID 68 (G): N 108.789 108.789 107.437 1.352 RESID 68 (G): C 174.307 174.307 173.669 0.638 RESID 68 (G): CA 46.020 46.020 44.542 1.478 RESID 68 (G): H 8.342 8.342 7.712 0.630 RESID 69 (F): N 119.903 119.903 116.142 3.761 RESID 69 (F): HA 4.599 4.599 4.364 0.235 RESID 69 (F): C 176.432 176.432 175.943 0.489 RESID 69 (F): CA 58.146 58.146 55.544 2.602 RESID 69 (F): CB 39.339 39.339 39.783 -0.444 RESID 69 (F): H 8.178 8.178 8.028 0.150 RESID 70 (G): N 110.089 110.089 107.620 2.469 RESID 70 (G): C 174.227 174.227 173.006 1.221 RESID 70 (G): CA 45.628 45.628 45.230 0.398 RESID 70 (G): H 8.382 8.382 9.600 -1.218 RESID 71 (L): N 121.600 121.600 118.600 3.000 RESID 71 (L): HA 4.290 4.290 4.643 -0.353 RESID 71 (L): C 177.645 177.645 177.647 -0.002 RESID 71 (L): CA 55.500 55.500 55.379 0.121 RESID 71 (L): CB 42.400 42.400 44.210 -1.810 RESID 71 (L): H 8.069 8.069 9.115 -1.046 RESID 72 (K): N 121.214 121.214 117.539 3.675 RESID 72 (K): HA 4.283 4.283 4.357 -0.074 RESID 72 (K): C 176.553 176.553 176.353 0.200 RESID 72 (K): CA 56.594 56.594 56.945 -0.351 RESID 72 (K): CB 32.765 32.765 33.929 -1.164 RESID 72 (K): H 8.372 8.372 8.966 -0.594 RESID 73 (A): N 124.187 124.187 122.869 1.318 RESID 73 (A): HA 4.347 4.347 4.396 -0.049 RESID 73 (A): C 178.009 178.009 176.657 1.352 RESID 73 (A): CA 52.597 52.597 52.055 0.542 RESID 73 (A): CB 19.239 19.239 18.047 1.192 RESID 73 (A): H 8.188 8.188 8.215 -0.027 RESID 74 (T): N 112.973 112.973 110.931 2.042 RESID 74 (T): HA 4.339 4.339 4.553 -0.214 RESID 74 (T): C 174.753 174.753 174.213 0.540 RESID 74 (T): CA 62.046 62.046 60.831 1.215 RESID 74 (T): CB 69.779 69.779 71.331 -1.552 RESID 74 (T): H 8.054 8.054 7.152 0.901 RESID 75 (R): N 123.112 123.112 118.065 5.047 RESID 75 (R): HA 4.371 4.371 3.983 0.388 RESID 75 (R): C 176.411 176.411 174.787 1.624 RESID 75 (R): CA 56.801 56.801 57.188 -0.387 RESID 75 (R): CB 30.798 30.798 28.355 2.443 RESID 75 (R): H 8.296 8.296 8.842 -0.546 RESID 76 (R): N 121.977 121.977 119.752 2.225 RESID 76 (R): HA 4.362 4.362 4.576 -0.214 RESID 76 (R): C 176.411 176.411 176.476 -0.065 RESID 76 (R): CA 56.689 56.689 55.162 1.527 RESID 76 (R): CB 30.873 30.873 31.842 -0.969 RESID 76 (R): H 8.360 8.360 7.856 0.504 RESID 77 (S): N 116.981 116.981 122.266 -5.285 RESID 77 (S): HA 4.483 4.483 4.568 -0.085 RESID 77 (S): C 174.672 174.672 175.129 -0.457 RESID 77 (S): CA 58.497 58.497 57.879 0.618 RESID 77 (S): CB 63.839 63.839 61.724 2.115 RESID 77 (S): H 8.325 8.325 8.993 -0.668 RESID 78 (R): N 123.324 123.324 122.064 1.260 RESID 78 (R): HA 4.377 4.377 4.196 0.181 RESID 78 (R): C 176.492 176.492 177.318 -0.826 RESID 78 (R): CA 56.619 56.619 58.553 -1.934 RESID 78 (R): CB 30.873 30.873 30.112 0.761 RESID 78 (R): H 8.421 8.421 8.273 0.148 RESID 79 (K): N 122.352 122.352 118.433 3.919 RESID 79 (K): HA 4.266 4.266 4.332 -0.066 RESID 79 (K): C 176.472 176.472 176.461 0.011 RESID 79 (K): CA 57.076 57.076 57.503 -0.427 RESID 79 (K): CB 33.186 33.186 31.780 1.405 RESID 79 (K): H 8.300 8.300 8.454 -0.154 RESID 80 (A): N 124.816 124.816 120.585 4.231 RESID 80 (A): HA 4.308 4.308 4.547 -0.239 RESID 80 (A): C 177.787 177.787 177.285 0.502 RESID 80 (A): CA 52.597 52.597 51.978 0.619 RESID 80 (A): CB 19.180 19.180 18.967 0.213 RESID 80 (A): H 8.269 8.269 7.481 0.788 RESID 81 (E): N 120.243 120.243 118.564 1.679 RESID 81 (E): HA 4.278 4.278 4.436 -0.158 RESID 81 (E): C 176.614 176.614 175.633 0.981 RESID 81 (E): CA 56.893 56.893 55.986 0.907 RESID 81 (E): CB 30.374 30.374 29.630 0.744 RESID 81 (E): H 8.283 8.283 7.677 0.606 RESID 82 (R): N 121.743 121.743 120.586 1.157 RESID 82 (R): HA 4.378 4.378 4.582 -0.204 RESID 82 (R): C 175.946 175.946 175.456 0.490 RESID 82 (R): CA 56.047 56.047 55.119 0.928 RESID 82 (R): CB 30.757 30.757 30.193 0.564 RESID 82 (R): H 8.256 8.256 7.962 0.294 RESID 83 (A): N 125.049 125.049 127.672 -2.623 RESID 83 (A): HA 4.313 4.313 4.301 0.012 RESID 83 (A): C 177.322 177.322 177.214 0.108 RESID 83 (A): CA 52.872 52.872 52.815 0.057 RESID 83 (A): CB 19.239 19.239 17.689 1.550 RESID 83 (A): H 8.241 8.241 8.884 -0.643 RESID 84 (K): N 121.088 121.088 119.817 1.271 RESID 84 (K): HA 4.286 4.286 4.321 -0.035 RESID 84 (K): C 175.460 175.460 175.662 -0.202 RESID 84 (K): CA 56.316 56.316 56.779 -0.462 RESID 84 (K): CB 32.923 32.923 33.480 -0.557 RESID 84 (K): H 8.186 8.186 8.525 -0.339 N HA C CA CB H RESID 13 (P): ----- -0.043 1.239 0.147 1.231 ----- RESID 14 (G): -1.952 ----- 1.194 0.308 ----- 0.329 RESID 15 (V): -1.889 0.103 0.424 -0.499 -0.045 0.203 RESID 16 (F): -2.535 0.450 1.832 -0.105 0.693 -0.538 RESID 17 (R): 1.075 0.033 0.531 1.109 1.248 0.408 RESID 18 (T): -7.361 0.393 -1.100 -1.821 0.401 -0.259 RESID 19 (R): 1.682 0.357 0.174 -1.974 1.305 -0.210 RESID 20 (G): 2.877 ----- 0.767 0.243 ----- -0.074 RESID 21 (L): -2.052 0.351 1.205 -0.722 1.077 0.327 RESID 22 (T): -2.987 0.191 0.075 0.459 0.711 1.062 RESID 23 (D): 1.277 0.138 0.599 0.375 -1.029 0.142 RESID 24 (E): 0.029 0.126 0.852 0.508 -0.193 0.548 RESID 25 (E): 0.965 -0.041 -0.828 0.231 1.329 0.098 RESID 26 (Y): -0.041 0.084 -0.118 0.357 -0.813 0.101 RESID 27 (D): -0.610 0.060 0.538 0.029 0.034 -0.158 RESID 28 (E): 0.480 0.031 -0.171 0.415 -0.209 -0.664 RESID 29 (F): 0.751 -0.131 -0.879 0.626 -0.856 0.217 RESID 30 (K): -0.447 -0.295 0.807 0.588 0.093 0.014 RESID 31 (K): 0.433 0.147 0.907 0.111 -0.023 -0.623 RESID 32 (R): 3.562 0.022 0.201 0.155 1.095 0.018 RESID 33 (R): -0.261 -0.276 0.934 0.462 -0.240 0.350 RESID 34 (E): 0.542 0.073 0.716 -0.275 0.172 -0.534 RESID 35 (S): -0.271 0.168 -0.349 -0.610 0.189 0.194 RESID 36 (R): -0.063 0.035 1.703 0.801 0.405 0.299 RESID 37 (G): 2.927 ----- -0.220 1.145 ----- 0.087 RESID 38 (G): -1.173 ----- -0.213 0.058 ----- -0.435 RESID 39 (K): -1.369 -0.002 0.007 -0.129 -1.150 -0.071 RESID 40 (Y): 0.360 0.197 0.289 1.619 0.439 -0.051 RESID 41 (S): 3.553 0.431 0.215 -0.607 2.645 1.219 RESID 42 (I): 0.351 0.226 0.392 -0.288 0.015 0.230 RESID 43 (D): 1.094 0.098 0.794 0.533 1.463 -0.909 RESID 44 (D): 1.866 -0.084 -0.366 1.022 0.993 -0.628 RESID 45 (Y): -0.097 0.246 -0.682 -0.487 0.066 0.514 RESID 46 (L): -0.168 0.007 0.983 0.100 -0.159 -0.397 RESID 47 (A): 0.548 0.252 1.687 -0.274 0.319 -0.250 RESID 48 (D): 2.775 0.068 0.521 1.092 -0.951 0.870 RESID 49 (R): -0.005 -0.053 0.064 -0.448 -0.693 0.359 RESID 50 (E): 3.093 -0.003 0.470 0.635 0.317 -0.120 RESID 51 (R): 1.960 -0.103 0.144 0.376 -0.372 0.071 RESID 52 (E): -0.574 0.116 -0.036 -0.842 0.761 0.114 RESID 53 (E): 0.589 0.224 -1.062 -1.070 0.120 -0.133 RESID 54 (E): 3.083 -0.087 -0.542 0.071 0.142 0.053 RESID 55 (L): 1.544 0.063 -0.620 0.050 -0.234 0.531 RESID 56 (L): 1.978 0.149 0.254 -0.655 0.095 -0.001 RESID 57 (E): 6.253 -0.356 1.951 1.583 -2.325 -0.056 RESID 58 (R): -2.646 -0.247 0.102 0.888 -0.722 -0.656 RESID 59 (D): -4.737 -0.036 0.418 -1.137 0.511 -0.588 RESID 60 (E): 3.034 0.063 0.030 0.638 0.964 0.273 RESID 61 (E): 0.781 -0.006 -0.167 -0.781 0.171 0.251 RESID 62 (E): 5.188 -0.381 1.054 0.009 -0.096 -0.176 RESID 63 (A): 3.536 -0.108 0.031 1.326 -1.485 0.094 RESID 64 (I): 3.377 0.437 -0.358 -3.061 1.459 -0.703 RESID 65 (F): 3.385 0.147 -0.687 -1.497 1.078 0.203 RESID 66 (G): 2.073 ----- -0.065 -0.336 ----- 0.771 RESID 67 (D): 0.836 0.037 1.021 0.119 -0.190 0.029 RESID 68 (G): 1.352 ----- 0.638 1.478 ----- 0.630 RESID 69 (F): 3.761 0.235 0.489 2.602 -0.444 0.150 RESID 70 (G): 2.469 ----- 1.221 0.398 ----- -1.218 RESID 71 (L): 3.000 -0.353 -0.002 0.121 -1.810 -1.046 RESID 72 (K): 3.675 -0.074 0.200 -0.351 -1.164 -0.594 RESID 73 (A): 1.318 -0.049 1.352 0.542 1.192 -0.027 RESID 74 (T): 2.042 -0.214 0.540 1.215 -1.552 0.901 RESID 75 (R): 5.047 0.388 1.624 -0.387 2.443 -0.546 RESID 76 (R): 2.225 -0.214 -0.065 1.527 -0.969 0.504 RESID 77 (S): -5.285 -0.085 -0.457 0.618 2.115 -0.668 RESID 78 (R): 1.260 0.181 -0.826 -1.934 0.761 0.148 RESID 79 (K): 3.919 -0.066 0.011 -0.427 1.405 -0.154 RESID 80 (A): 4.231 -0.239 0.502 0.619 0.213 0.788 RESID 81 (E): 1.679 -0.158 0.981 0.907 0.744 0.606 RESID 82 (R): 1.157 -0.204 0.490 0.928 0.564 0.294 RESID 83 (A): -2.623 0.012 0.108 0.057 1.550 -0.643 RESID 84 (K): 1.271 -0.035 -0.202 -0.462 -0.557 -0.339 DATA CS_STAT_INFO N RMS: 2.585 ppm Count: 72 Average Difference: -0.916 +/- 2.435 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 80 Average Difference: -0.048 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.769 ppm Count: 73 Average Difference: -0.327 +/- 0.701 ppm DATA CS_STAT_INFO CA RMS: 0.923 ppm Count: 73 Average Difference: -0.103 +/- 0.924 ppm DATA CS_STAT_INFO CB RMS: 0.999 ppm Count: 66 Average Difference: -0.214 +/- 0.983 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 72 Average Difference: -0.005 +/- 0.494 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 12 (R): N 121.400 121.400 124.013 -2.613 RESID 12 (R): HA 4.640 4.640 4.760 -0.120 RESID 12 (R): C 174.242 174.242 173.729 0.513 RESID 12 (R): CA 53.900 53.900 55.126 -1.226 RESID 12 (R): CB 30.400 30.400 32.175 -1.775 RESID 12 (R): H 8.140 8.140 8.234 -0.094 RESID 13 (P): HA 4.457 4.457 4.724 -0.267 RESID 13 (P): C 177.524 177.524 175.925 1.599 RESID 13 (P): CA 63.259 63.259 62.903 0.356 RESID 13 (P): CB 32.067 32.067 30.828 1.239 RESID 14 (G): N 109.192 109.192 110.024 -0.832 RESID 14 (G): C 174.227 174.227 175.338 -1.111 RESID 14 (G): CA 45.497 45.497 45.599 -0.102 RESID 14 (G): H 8.467 8.467 8.343 0.124 RESID 15 (V): N 119.157 119.157 120.677 -1.520 RESID 15 (V): HA 4.081 4.081 3.863 0.218 RESID 15 (V): C 175.986 175.986 175.557 0.429 RESID 15 (V): CA 62.529 62.529 64.326 -1.797 RESID 15 (V): CB 32.491 32.491 32.224 0.267 RESID 15 (V): H 7.837 7.837 7.942 -0.105 RESID 16 (F): N 123.110 123.110 118.690 4.420 RESID 16 (F): HA 4.614 4.614 4.682 -0.068 RESID 16 (F): C 175.804 175.804 174.150 1.654 RESID 16 (F): CA 58.398 58.398 57.231 1.167 RESID 16 (F): CB 39.475 39.475 39.229 0.246 RESID 16 (F): H 8.265 8.265 8.223 0.042 RESID 17 (R): N 122.074 122.074 125.961 -3.887 RESID 17 (R): HA 4.323 4.323 4.580 -0.257 RESID 17 (R): C 176.452 176.452 175.460 0.992 RESID 17 (R): CA 56.710 56.710 56.849 -0.139 RESID 17 (R): CB 30.937 30.937 31.575 -0.638 RESID 17 (R): H 8.155 8.155 8.394 -0.239 RESID 18 (T): N 114.223 114.223 107.430 6.793 RESID 18 (T): HA 4.231 4.231 4.544 -0.313 RESID 18 (T): C 174.348 174.348 173.664 0.684 RESID 18 (T): CA 62.410 62.410 60.933 1.477 RESID 18 (T): CB 69.509 69.509 71.312 -1.803 RESID 18 (T): H 8.015 8.015 7.573 0.442 RESID 19 (R): N 120.957 120.957 122.241 -1.284 RESID 19 (R): HA 4.323 4.323 4.556 -0.233 RESID 19 (R): C 175.986 175.986 176.389 -0.403 RESID 19 (R): CA 56.093 56.093 55.254 0.839 RESID 19 (R): CB 30.480 30.480 29.599 0.880 RESID 19 (R): H 8.080 8.080 8.833 -0.753 RESID 20 (G): N 107.963 107.963 109.669 -1.706 RESID 20 (G): C 173.802 173.802 173.921 -0.119 RESID 20 (G): CA 45.273 45.273 45.530 -0.257 RESID 20 (G): H 8.241 8.241 8.408 -0.167 RESID 21 (L): N 121.181 121.181 121.415 -0.234 RESID 21 (L): HA 4.770 4.770 4.396 0.374 RESID 21 (L): C 178.414 178.414 177.359 1.055 RESID 21 (L): CA 54.677 54.677 55.106 -0.429 RESID 21 (L): CB 43.142 43.142 42.689 0.453 RESID 21 (L): H 7.967 7.967 7.901 0.066 RESID 22 (T): N 114.494 114.494 117.215 -2.721 RESID 22 (T): HA 4.558 4.558 4.461 0.097 RESID 22 (T): C 175.359 175.359 175.366 -0.007 RESID 22 (T): CA 61.316 61.316 60.926 0.390 RESID 22 (T): CB 71.015 71.015 70.304 0.711 RESID 22 (T): H 9.075 9.075 8.204 0.871 RESID 23 (D): N 121.204 121.204 121.201 0.003 RESID 23 (D): HA 4.485 4.485 4.391 0.094 RESID 23 (D): C 178.697 178.697 178.784 -0.087 RESID 23 (D): CA 58.315 58.315 58.317 -0.002 RESID 23 (D): CB 39.931 39.931 40.535 -0.604 RESID 23 (D): H 8.943 8.943 8.826 0.117 RESID 24 (E): N 119.241 119.241 119.723 -0.482 RESID 24 (E): HA 4.199 4.199 4.150 0.049 RESID 24 (E): C 179.911 179.911 179.045 0.866 RESID 24 (E): CA 59.973 59.973 59.510 0.463 RESID 24 (E): CB 29.306 29.306 29.607 -0.301 RESID 24 (E): H 8.741 8.741 8.750 -0.009 RESID 25 (E): N 121.151 121.151 120.305 0.846 RESID 25 (E): HA 4.200 4.200 4.250 -0.050 RESID 25 (E): C 178.394 178.394 179.165 -0.771 RESID 25 (E): CA 59.178 59.178 58.944 0.234 RESID 25 (E): CB 30.873 30.873 29.572 1.301 RESID 25 (E): H 7.801 7.801 7.732 0.069 RESID 26 (Y): N 120.692 120.692 120.996 -0.304 RESID 26 (Y): HA 4.184 4.184 4.154 0.030 RESID 26 (Y): C 177.483 177.483 177.595 -0.112 RESID 26 (Y): CA 61.924 61.924 61.526 0.397 RESID 26 (Y): CB 37.837 37.837 38.685 -0.848 RESID 26 (Y): H 8.897 8.897 8.745 0.152 RESID 27 (D): N 118.898 118.898 119.559 -0.661 RESID 27 (D): HA 4.338 4.338 4.180 0.158 RESID 27 (D): C 178.535 178.535 178.156 0.379 RESID 27 (D): CA 57.864 57.864 58.249 -0.385 RESID 27 (D): CB 40.797 40.797 40.825 -0.028 RESID 27 (D): H 8.135 8.135 8.462 -0.327 RESID 28 (E): N 121.020 121.020 120.101 0.919 RESID 28 (E): HA 4.101 4.101 3.995 0.106 RESID 28 (E): C 178.394 178.394 178.573 -0.179 RESID 28 (E): CA 59.450 59.450 59.287 0.163 RESID 28 (E): CB 29.231 29.231 29.763 -0.532 RESID 28 (E): H 7.655 7.655 8.058 -0.403 RESID 29 (F): N 121.567 121.567 120.681 0.886 RESID 29 (F): HA 3.765 3.765 3.863 -0.098 RESID 29 (F): C 176.169 176.169 177.134 -0.965 RESID 29 (F): CA 61.371 61.371 60.809 0.562 RESID 29 (F): CB 37.588 37.588 38.386 -0.798 RESID 29 (F): H 8.471 8.471 8.287 0.184 RESID 30 (K): N 118.916 118.916 119.572 -0.656 RESID 30 (K): HA 3.137 3.137 3.384 -0.247 RESID 30 (K): C 179.445 179.445 178.740 0.705 RESID 30 (K): CA 60.346 60.346 60.122 0.224 RESID 30 (K): CB 31.992 31.992 31.985 0.007 RESID 30 (K): H 8.287 8.287 8.272 0.015 RESID 31 (K): N 120.113 120.113 119.189 0.924 RESID 31 (K): HA 4.018 4.018 3.861 0.157 RESID 31 (K): C 179.918 179.918 179.446 0.472 RESID 31 (K): CA 59.700 59.700 59.566 0.134 RESID 31 (K): CB 32.300 32.300 32.192 0.108 RESID 31 (K): H 7.690 7.690 8.176 -0.486 RESID 32 (R): N 121.200 121.200 118.807 2.393 RESID 32 (R): HA 3.893 3.893 3.861 0.032 RESID 32 (R): C 178.990 178.990 178.812 0.178 RESID 32 (R): CA 59.452 59.452 59.112 0.340 RESID 32 (R): CB 31.284 31.284 30.014 1.270 RESID 32 (R): H 8.299 8.299 8.270 0.029 RESID 33 (R): N 120.223 120.223 120.601 -0.378 RESID 33 (R): HA 3.698 3.698 3.948 -0.250 RESID 33 (R): C 178.697 178.697 177.732 0.965 RESID 33 (R): CA 59.607 59.607 59.161 0.446 RESID 33 (R): CB 29.570 29.570 29.782 -0.212 RESID 33 (R): H 8.704 8.704 8.340 0.364 RESID 34 (E): N 119.860 119.860 118.987 0.873 RESID 34 (E): HA 4.046 4.046 3.968 0.078 RESID 34 (E): C 179.850 179.850 179.304 0.546 RESID 34 (E): CA 59.210 59.210 59.418 -0.208 RESID 34 (E): CB 29.380 29.380 29.270 0.109 RESID 34 (E): H 7.941 7.941 8.598 -0.657 RESID 35 (S): N 115.261 115.261 115.703 -0.442 RESID 35 (S): HA 4.378 4.378 4.243 0.135 RESID 35 (S): C 175.339 175.339 176.081 -0.742 RESID 35 (S): CA 60.068 60.068 60.604 -0.536 RESID 35 (S): CB 63.321 63.321 63.195 0.126 RESID 35 (S): H 7.813 7.813 7.615 0.198 RESID 36 (R): N 119.557 119.557 119.521 0.036 RESID 36 (R): HA 4.439 4.439 4.442 -0.003 RESID 36 (R): C 177.524 177.524 175.881 1.643 RESID 36 (R): CA 55.794 55.794 54.696 1.098 RESID 36 (R): CB 30.276 30.276 30.286 -0.010 RESID 36 (R): H 7.459 7.459 7.306 0.153 RESID 37 (G): N 109.722 109.722 106.485 3.237 RESID 37 (G): C 175.117 175.117 175.328 -0.211 RESID 37 (G): CA 46.691 46.691 45.496 1.194 RESID 37 (G): H 7.981 7.981 7.682 0.299 RESID 38 (G): N 104.904 104.904 106.383 -1.479 RESID 38 (G): C 174.489 174.489 174.855 -0.366 RESID 38 (G): CA 45.012 45.012 44.971 0.041 RESID 38 (G): H 8.271 8.271 8.706 -0.435 RESID 39 (K): N 122.169 122.169 123.490 -1.321 RESID 39 (K): HA 4.515 4.515 4.412 0.103 RESID 39 (K): C 174.995 174.995 175.194 -0.199 RESID 39 (K): CA 55.622 55.622 55.903 -0.281 RESID 39 (K): CB 30.846 30.846 31.544 -0.699 RESID 39 (K): H 7.471 7.471 7.491 -0.020 RESID 40 (Y): N 123.749 123.749 122.926 0.823 RESID 40 (Y): HA 4.893 4.893 4.605 0.288 RESID 40 (Y): C 173.883 173.883 174.198 -0.315 RESID 40 (Y): CA 58.629 58.629 57.297 1.332 RESID 40 (Y): CB 40.871 40.871 39.715 1.156 RESID 40 (Y): H 7.687 7.687 8.172 -0.485 RESID 41 (S): N 124.561 124.561 121.349 3.212 RESID 41 (S): HA 5.061 5.061 4.596 0.465 RESID 41 (S): C 175.258 175.258 175.003 0.255 RESID 41 (S): CA 56.913 56.913 57.285 -0.372 RESID 41 (S): CB 67.136 67.136 64.130 3.006 RESID 41 (S): H 9.246 9.246 9.145 0.101 RESID 42 (I): N 122.298 122.298 121.713 0.585 RESID 42 (I): HA 3.384 3.384 3.266 0.118 RESID 42 (I): C 176.573 176.573 176.962 -0.389 RESID 42 (I): CA 63.317 63.317 64.223 -0.906 RESID 42 (I): CB 37.290 37.290 38.037 -0.747 RESID 42 (I): H 8.848 8.848 8.905 -0.057 RESID 43 (D): N 118.987 118.987 120.012 -1.025 RESID 43 (D): HA 4.317 4.317 4.109 0.208 RESID 43 (D): C 178.940 178.940 177.692 1.248 RESID 43 (D): CA 57.809 57.809 59.516 -1.707 RESID 43 (D): CB 40.722 40.722 39.531 1.191 RESID 43 (D): H 7.673 7.673 8.482 -0.809 RESID 44 (D): N 121.961 121.961 118.191 3.770 RESID 44 (D): HA 4.259 4.259 4.327 -0.068 RESID 44 (D): C 177.564 177.564 178.186 -0.622 RESID 44 (D): CA 57.624 57.624 57.052 0.572 RESID 44 (D): CB 41.244 41.244 40.154 1.090 RESID 44 (D): H 7.610 7.610 8.649 -1.039 RESID 45 (Y): N 121.352 121.352 120.860 0.492 RESID 45 (Y): HA 4.676 4.676 4.574 0.102 RESID 45 (Y): C 177.362 177.362 177.286 0.076 RESID 45 (Y): CA 60.703 60.703 60.528 0.175 RESID 45 (Y): CB 38.747 38.747 39.240 -0.493 RESID 45 (Y): H 7.750 7.750 6.990 0.760 RESID 46 (L): N 118.650 118.650 119.983 -1.333 RESID 46 (L): HA 3.697 3.697 3.712 -0.015 RESID 46 (L): C 179.850 179.850 178.877 0.973 RESID 46 (L): CA 57.807 57.807 57.523 0.284 RESID 46 (L): CB 41.205 41.205 41.396 -0.191 RESID 46 (L): H 8.544 8.544 8.693 -0.149 RESID 47 (A): N 121.991 121.991 121.053 0.938 RESID 47 (A): HA 4.190 4.190 3.937 0.253 RESID 47 (A): C 180.457 180.457 179.151 1.306 RESID 47 (A): CA 55.048 55.048 55.186 -0.138 RESID 47 (A): CB 18.337 18.337 18.104 0.233 RESID 47 (A): H 7.716 7.716 8.395 -0.679 RESID 48 (D): N 120.788 120.788 118.003 2.785 RESID 48 (D): HA 4.505 4.505 4.369 0.136 RESID 48 (D): C 178.596 178.596 177.807 0.789 RESID 48 (D): CA 57.361 57.361 56.768 0.593 RESID 48 (D): CB 40.076 40.076 40.990 -0.914 RESID 48 (D): H 8.316 8.316 7.638 0.678 RESID 49 (R): N 120.274 120.274 120.174 0.100 RESID 49 (R): HA 3.952 3.952 3.757 0.195 RESID 49 (R): C 178.454 178.454 178.146 0.308 RESID 49 (R): CA 58.133 58.133 58.944 -0.812 RESID 49 (R): CB 29.231 29.231 29.939 -0.708 RESID 49 (R): H 8.459 8.459 8.154 0.305 RESID 50 (E): N 118.834 118.834 118.460 0.374 RESID 50 (E): HA 4.101 4.101 4.195 -0.094 RESID 50 (E): C 178.353 178.353 179.252 -0.899 RESID 50 (E): CA 58.928 58.928 59.295 -0.367 RESID 50 (E): CB 29.530 29.530 28.963 0.567 RESID 50 (E): H 7.734 7.734 8.120 -0.386 RESID 51 (R): N 119.239 119.239 118.894 0.345 RESID 51 (R): HA 4.240 4.240 4.113 0.127 RESID 51 (R): C 178.370 178.370 178.805 -0.435 RESID 51 (R): CA 58.105 58.105 59.023 -0.918 RESID 51 (R): CB 30.649 30.649 30.197 0.452 RESID 51 (R): H 7.694 7.694 7.308 0.386 RESID 52 (E): N 119.667 119.667 119.442 0.225 RESID 52 (E): HA 4.099 4.099 4.034 0.065 RESID 52 (E): C 178.370 178.370 179.156 -0.786 RESID 52 (E): CA 58.538 58.538 59.058 -0.520 RESID 52 (E): CB 29.661 29.661 28.915 0.746 RESID 52 (E): H 8.299 8.299 8.242 0.057 RESID 53 (E): N 119.152 119.152 118.367 0.785 RESID 53 (E): HA 4.210 4.210 4.055 0.155 RESID 53 (E): C 177.740 177.740 178.392 -0.652 RESID 53 (E): CA 58.172 58.172 58.751 -0.579 RESID 53 (E): CB 29.530 29.530 29.540 -0.009 RESID 53 (E): H 8.098 8.098 8.485 -0.387 RESID 54 (E): N 120.097 120.097 116.133 3.964 RESID 54 (E): HA 4.212 4.212 4.222 -0.010 RESID 54 (E): C 177.443 177.443 177.775 -0.332 RESID 54 (E): CA 58.081 58.081 57.587 0.495 RESID 54 (E): CB 29.788 29.788 29.938 -0.150 RESID 54 (E): H 7.968 7.968 7.762 0.206 RESID 55 (L): N 120.563 120.563 120.918 -0.355 RESID 55 (L): HA 4.288 4.288 4.286 0.002 RESID 55 (L): C 177.735 177.735 176.652 1.083 RESID 55 (L): CA 56.070 56.070 55.181 0.889 RESID 55 (L): CB 42.062 42.062 42.174 -0.112 RESID 55 (L): H 7.905 7.905 7.678 0.227 RESID 56 (L): N 121.250 121.250 116.905 4.345 RESID 56 (L): HA 4.312 4.312 4.217 0.095 RESID 56 (L): C 177.726 177.726 176.682 1.044 RESID 56 (L): CA 55.979 55.979 54.644 1.335 RESID 56 (L): CB 42.635 42.635 42.767 -0.132 RESID 56 (L): H 7.859 7.859 7.401 0.458 RESID 57 (E): N 120.632 120.632 115.903 4.729 RESID 57 (E): HA 4.283 4.283 3.951 0.332 RESID 57 (E): C 176.553 176.553 175.775 0.778 RESID 57 (E): CA 57.076 57.076 57.690 -0.614 RESID 57 (E): CB 30.052 30.052 28.338 1.714 RESID 57 (E): H 8.153 8.153 8.896 -0.743 RESID 58 (R): N 121.282 121.282 118.502 2.780 RESID 58 (R): HA 4.372 4.372 4.265 0.107 RESID 58 (R): C 176.169 176.169 175.174 0.995 RESID 58 (R): CA 56.344 56.344 57.487 -1.143 RESID 58 (R): CB 31.102 31.102 31.618 -0.516 RESID 58 (R): H 8.146 8.146 8.314 -0.168 RESID 59 (D): N 121.619 121.619 115.999 5.620 RESID 59 (D): HA 4.639 4.639 4.741 -0.102 RESID 59 (D): C 176.553 176.553 176.732 -0.179 RESID 59 (D): CA 54.768 54.768 54.854 -0.086 RESID 59 (D): CB 41.256 41.256 41.104 0.152 RESID 59 (D): H 8.386 8.386 8.317 0.069 RESID 60 (E): N 121.214 121.214 120.364 0.850 RESID 60 (E): HA 4.273 4.273 4.044 0.229 RESID 60 (E): C 176.876 176.876 176.987 -0.111 RESID 60 (E): CA 57.361 57.361 58.583 -1.222 RESID 60 (E): CB 30.425 30.425 28.883 1.542 RESID 60 (E): H 8.372 8.372 8.579 -0.207 RESID 61 (E): N 121.077 121.077 119.168 1.909 RESID 61 (E): HA 4.210 4.210 4.163 0.047 RESID 61 (E): C 176.832 176.832 177.006 -0.174 RESID 61 (E): CA 57.734 57.734 58.479 -0.745 RESID 61 (E): CB 30.425 30.425 30.123 0.302 RESID 61 (E): H 8.384 8.384 8.362 0.022 RESID 62 (E): N 121.155 121.155 115.073 6.082 RESID 62 (E): HA 4.249 4.249 4.580 -0.331 RESID 62 (E): C 176.432 176.432 174.785 1.647 RESID 62 (E): CA 57.137 57.137 55.531 1.607 RESID 62 (E): CB 30.425 30.425 32.082 -1.657 RESID 62 (E): H 8.300 8.300 7.842 0.458 RESID 63 (A): N 124.607 124.607 122.718 1.889 RESID 63 (A): HA 4.293 4.293 4.231 0.062 RESID 63 (A): C 177.483 177.483 176.494 0.989 RESID 63 (A): CA 52.915 52.915 52.420 0.495 RESID 63 (A): CB 19.070 19.070 17.122 1.948 RESID 63 (A): H 8.178 8.178 7.966 0.212 RESID 64 (I): N 118.941 118.941 119.968 -1.027 RESID 64 (I): HA 4.076 4.076 3.987 0.089 RESID 64 (I): C 176.047 176.047 176.799 -0.752 RESID 64 (I): CA 61.342 61.342 62.875 -1.533 RESID 64 (I): CB 38.700 38.700 38.780 -0.080 RESID 64 (I): H 7.872 7.872 8.058 -0.186 RESID 65 (F): N 122.809 122.809 118.174 4.635 RESID 65 (F): HA 4.615 4.615 4.782 -0.167 RESID 65 (F): C 176.270 176.270 175.952 0.318 RESID 65 (F): CA 57.807 57.807 56.888 0.919 RESID 65 (F): CB 39.827 39.827 38.223 1.604 RESID 65 (F): H 8.188 8.188 8.046 0.142 RESID 66 (G): N 110.278 110.278 109.091 1.187 RESID 66 (G): C 173.802 173.802 171.940 1.862 RESID 66 (G): CA 45.391 45.391 43.788 1.603 RESID 66 (G): H 8.213 8.213 7.315 0.898 RESID 67 (D): N 120.510 120.510 118.575 1.935 RESID 67 (D): HA 4.599 4.599 4.603 -0.004 RESID 67 (D): C 176.897 176.897 176.172 0.725 RESID 67 (D): CA 54.425 54.425 53.738 0.687 RESID 67 (D): CB 41.265 41.265 41.609 -0.344 RESID 67 (D): H 8.254 8.254 8.318 -0.064 RESID 68 (G): N 108.789 108.789 107.499 1.290 RESID 68 (G): C 174.307 174.307 172.987 1.320 RESID 68 (G): CA 46.020 46.020 44.837 1.183 RESID 68 (G): H 8.342 8.342 8.665 -0.323 RESID 69 (F): N 119.903 119.903 117.311 2.592 RESID 69 (F): HA 4.599 4.599 4.977 -0.378 RESID 69 (F): C 176.432 176.432 175.743 0.689 RESID 69 (F): CA 58.146 58.146 56.484 1.662 RESID 69 (F): CB 39.339 39.339 40.129 -0.790 RESID 69 (F): H 8.178 8.178 7.739 0.439 RESID 70 (G): N 110.089 110.089 107.748 2.341 RESID 70 (G): C 174.227 174.227 174.901 -0.674 RESID 70 (G): CA 45.628 45.628 45.370 0.258 RESID 70 (G): H 8.382 8.382 8.687 -0.305 RESID 71 (L): N 121.600 121.600 119.715 1.885 RESID 71 (L): HA 4.290 4.290 3.971 0.319 RESID 71 (L): C 177.645 177.645 177.909 -0.264 RESID 71 (L): CA 55.500 55.500 57.487 -1.987 RESID 71 (L): CB 42.400 42.400 41.822 0.578 RESID 71 (L): H 8.069 8.069 8.265 -0.196 RESID 72 (K): N 121.214 121.214 115.808 5.406 RESID 72 (K): HA 4.283 4.283 4.435 -0.152 RESID 72 (K): C 176.553 176.553 177.690 -1.137 RESID 72 (K): CA 56.594 56.594 57.021 -0.427 RESID 72 (K): CB 32.765 32.765 32.531 0.235 RESID 72 (K): H 8.372 8.372 8.213 0.159 RESID 73 (A): N 124.187 124.187 124.826 -0.639 RESID 73 (A): HA 4.347 4.347 4.332 0.015 RESID 73 (A): C 178.009 178.009 177.937 0.072 RESID 73 (A): CA 52.597 52.597 53.602 -1.005 RESID 73 (A): CB 19.239 19.239 19.351 -0.112 RESID 73 (A): H 8.188 8.188 8.342 -0.154 RESID 74 (T): N 112.973 112.973 116.281 -3.308 RESID 74 (T): HA 4.339 4.339 4.321 0.018 RESID 74 (T): C 174.753 174.753 173.877 0.876 RESID 74 (T): CA 62.046 62.046 62.187 -0.141 RESID 74 (T): CB 69.779 69.779 67.429 2.350 RESID 74 (T): H 8.054 8.054 8.277 -0.223 RESID 75 (R): N 123.112 123.112 125.783 -2.671 RESID 75 (R): HA 4.371 4.371 4.282 0.089 RESID 75 (R): C 176.411 176.411 176.536 -0.125 RESID 75 (R): CA 56.801 56.801 55.452 1.349 RESID 75 (R): CB 30.798 30.798 28.243 2.555 RESID 75 (R): H 8.296 8.296 7.903 0.393 RESID 76 (R): N 121.977 121.977 123.431 -1.454 RESID 76 (R): HA 4.362 4.362 4.607 -0.245 RESID 76 (R): C 176.411 176.411 176.701 -0.290 RESID 76 (R): CA 56.689 56.689 56.130 0.559 RESID 76 (R): CB 30.873 30.873 30.206 0.667 RESID 76 (R): H 8.360 8.360 7.910 0.450 RESID 77 (S): N 116.981 116.981 116.279 0.702 RESID 77 (S): HA 4.483 4.483 4.380 0.103 RESID 77 (S): C 174.672 174.672 175.063 -0.391 RESID 77 (S): CA 58.497 58.497 58.156 0.341 RESID 77 (S): CB 63.839 63.839 63.837 0.002 RESID 77 (S): H 8.325 8.325 8.174 0.151 RESID 78 (R): N 123.324 123.324 121.604 1.720 RESID 78 (R): HA 4.377 4.377 4.005 0.372 RESID 78 (R): C 176.492 176.492 175.295 1.197 RESID 78 (R): CA 56.619 56.619 58.367 -1.748 RESID 78 (R): CB 30.873 30.873 29.135 1.738 RESID 78 (R): H 8.421 8.421 8.236 0.185 RESID 79 (K): N 122.352 122.352 120.613 1.739 RESID 79 (K): HA 4.266 4.266 4.551 -0.285 RESID 79 (K): C 176.472 176.472 175.026 1.446 RESID 79 (K): CA 57.076 57.076 55.983 1.093 RESID 79 (K): CB 33.186 33.186 33.153 0.033 RESID 79 (K): H 8.300 8.300 8.078 0.222 RESID 80 (A): N 124.816 124.816 126.738 -1.922 RESID 80 (A): HA 4.308 4.308 4.634 -0.326 RESID 80 (A): C 177.787 177.787 177.474 0.313 RESID 80 (A): CA 52.597 52.597 51.656 0.941 RESID 80 (A): CB 19.180 19.180 19.198 -0.018 RESID 80 (A): H 8.269 8.269 8.363 -0.094 RESID 81 (E): N 120.243 120.243 121.237 -0.994 RESID 81 (E): HA 4.278 4.278 4.103 0.175 RESID 81 (E): C 176.614 176.614 177.772 -1.158 RESID 81 (E): CA 56.893 56.893 58.382 -1.489 RESID 81 (E): CB 30.374 30.374 29.680 0.694 RESID 81 (E): H 8.283 8.283 8.793 -0.510 RESID 82 (R): N 121.743 121.743 118.925 2.818 RESID 82 (R): HA 4.378 4.378 4.411 -0.033 RESID 82 (R): C 175.946 175.946 176.627 -0.681 RESID 82 (R): CA 56.047 56.047 55.621 0.426 RESID 82 (R): CB 30.757 30.757 29.347 1.410 RESID 82 (R): H 8.256 8.256 8.404 -0.148 RESID 83 (A): N 125.049 125.049 122.724 2.325 RESID 83 (A): HA 4.313 4.313 4.323 -0.010 RESID 83 (A): C 177.322 177.322 178.221 -0.899 RESID 83 (A): CA 52.872 52.872 53.416 -0.544 RESID 83 (A): CB 19.239 19.239 18.497 0.742 RESID 83 (A): H 8.241 8.241 7.708 0.533 RESID 84 (K): N 121.088 121.088 119.256 1.832 RESID 84 (K): HA 4.286 4.286 4.113 0.173 RESID 84 (K): C 175.460 175.460 176.904 -1.444 RESID 84 (K): CA 56.316 56.316 57.394 -1.077 RESID 84 (K): CB 32.923 32.923 32.646 0.277 RESID 84 (K): H 8.186 8.186 7.910 0.276 N HA C CA CB H RESID 13 (P): ----- -0.267 1.599 0.356 1.239 ----- RESID 14 (G): -0.832 ----- -1.111 -0.102 ----- 0.124 RESID 15 (V): -1.520 0.218 0.429 -1.797 0.267 -0.105 RESID 16 (F): 4.420 -0.068 1.654 1.167 0.246 0.042 RESID 17 (R): -3.887 -0.257 0.992 -0.139 -0.638 -0.239 RESID 18 (T): 6.793 -0.313 0.684 1.477 -1.803 0.442 RESID 19 (R): -1.284 -0.233 -0.403 0.839 0.880 -0.753 RESID 20 (G): -1.706 ----- -0.119 -0.257 ----- -0.167 RESID 21 (L): -0.234 0.374 1.055 -0.429 0.453 0.066 RESID 22 (T): -2.721 0.097 -0.007 0.390 0.711 0.871 RESID 23 (D): 0.003 0.094 -0.087 -0.002 -0.604 0.117 RESID 24 (E): -0.482 0.049 0.866 0.463 -0.301 -0.009 RESID 25 (E): 0.846 -0.050 -0.771 0.234 1.301 0.069 RESID 26 (Y): -0.304 0.030 -0.112 0.397 -0.848 0.152 RESID 27 (D): -0.661 0.158 0.379 -0.385 -0.028 -0.327 RESID 28 (E): 0.919 0.106 -0.179 0.163 -0.532 -0.403 RESID 29 (F): 0.886 -0.098 -0.965 0.562 -0.798 0.184 RESID 30 (K): -0.656 -0.247 0.705 0.224 0.007 0.015 RESID 31 (K): 0.924 0.157 0.472 0.134 0.108 -0.486 RESID 32 (R): 2.393 0.032 0.178 0.340 1.270 0.029 RESID 33 (R): -0.378 -0.250 0.965 0.446 -0.212 0.364 RESID 34 (E): 0.873 0.078 0.546 -0.208 0.109 -0.657 RESID 35 (S): -0.442 0.135 -0.742 -0.536 0.126 0.198 RESID 36 (R): 0.036 -0.003 1.643 1.098 -0.010 0.153 RESID 37 (G): 3.237 ----- -0.211 1.194 ----- 0.299 RESID 38 (G): -1.479 ----- -0.366 0.041 ----- -0.435 RESID 39 (K): -1.321 0.103 -0.199 -0.281 -0.699 -0.020 RESID 40 (Y): 0.823 0.288 -0.315 1.332 1.156 -0.485 RESID 41 (S): 3.212 0.465 0.255 -0.372 3.006 0.101 RESID 42 (I): 0.585 0.118 -0.389 -0.906 -0.747 -0.057 RESID 43 (D): -1.025 0.208 1.248 -1.707 1.191 -0.809 RESID 44 (D): 3.770 -0.068 -0.622 0.572 1.090 -1.039 RESID 45 (Y): 0.492 0.102 0.076 0.175 -0.493 0.760 RESID 46 (L): -1.333 -0.015 0.973 0.284 -0.191 -0.149 RESID 47 (A): 0.938 0.253 1.306 -0.138 0.233 -0.679 RESID 48 (D): 2.785 0.136 0.789 0.593 -0.914 0.678 RESID 49 (R): 0.100 0.195 0.308 -0.812 -0.708 0.305 RESID 50 (E): 0.374 -0.094 -0.899 -0.367 0.567 -0.386 RESID 51 (R): 0.345 0.127 -0.435 -0.918 0.452 0.386 RESID 52 (E): 0.225 0.065 -0.786 -0.520 0.746 0.057 RESID 53 (E): 0.785 0.155 -0.652 -0.579 -0.009 -0.387 RESID 54 (E): 3.964 -0.010 -0.332 0.495 -0.150 0.206 RESID 55 (L): -0.355 0.002 1.083 0.889 -0.112 0.227 RESID 56 (L): 4.345 0.095 1.044 1.335 -0.132 0.458 RESID 57 (E): 4.729 0.332 0.778 -0.614 1.714 -0.743 RESID 58 (R): 2.780 0.107 0.995 -1.143 -0.516 -0.168 RESID 59 (D): 5.620 -0.102 -0.179 -0.086 0.152 0.069 RESID 60 (E): 0.850 0.229 -0.111 -1.222 1.542 -0.207 RESID 61 (E): 1.909 0.047 -0.174 -0.745 0.302 0.022 RESID 62 (E): 6.082 -0.331 1.647 1.607 -1.657 0.458 RESID 63 (A): 1.889 0.062 0.989 0.495 1.948 0.212 RESID 64 (I): -1.027 0.089 -0.752 -1.533 -0.080 -0.186 RESID 65 (F): 4.635 -0.167 0.318 0.919 1.604 0.142 RESID 66 (G): 1.187 ----- 1.862 1.603 ----- 0.898 RESID 67 (D): 1.935 -0.004 0.725 0.687 -0.344 -0.064 RESID 68 (G): 1.290 ----- 1.320 1.183 ----- -0.323 RESID 69 (F): 2.592 -0.378 0.689 1.662 -0.790 0.439 RESID 70 (G): 2.341 ----- -0.674 0.258 ----- -0.305 RESID 71 (L): 1.885 0.319 -0.264 -1.987 0.578 -0.196 RESID 72 (K): 5.406 -0.152 -1.137 -0.427 0.235 0.159 RESID 73 (A): -0.639 0.015 0.072 -1.005 -0.112 -0.154 RESID 74 (T): -3.308 0.018 0.876 -0.141 2.350 -0.223 RESID 75 (R): -2.671 0.089 -0.125 1.349 2.555 0.393 RESID 76 (R): -1.454 -0.245 -0.290 0.559 0.667 0.450 RESID 77 (S): 0.702 0.103 -0.391 0.341 0.002 0.151 RESID 78 (R): 1.720 0.372 1.197 -1.748 1.738 0.185 RESID 79 (K): 1.739 -0.285 1.446 1.093 0.033 0.222 RESID 80 (A): -1.922 -0.326 0.313 0.941 -0.018 -0.094 RESID 81 (E): -0.994 0.175 -1.158 -1.489 0.694 -0.510 RESID 82 (R): 2.818 -0.033 -0.681 0.426 1.410 -0.148 RESID 83 (A): 2.325 -0.010 -0.899 -0.544 0.742 0.533 RESID 84 (K): 1.832 0.173 -1.444 -1.077 0.277 0.276 DATA CS_STAT_INFO N RMS: 2.445 ppm Count: 72 Average Difference: -0.904 +/- 2.288 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 80 Average Difference: -0.070 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.837 ppm Count: 73 Average Difference: -0.206 +/- 0.816 ppm DATA CS_STAT_INFO CA RMS: 0.898 ppm Count: 73 Average Difference: -0.039 +/- 0.903 ppm DATA CS_STAT_INFO CB RMS: 1.006 ppm Count: 66 Average Difference: -0.280 +/- 0.974 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 72 Average Difference: 0.001 +/- 0.391 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 12 (R): N 121.400 121.400 123.145 -1.745 RESID 12 (R): HA 4.640 4.640 4.681 -0.041 RESID 12 (R): C 174.242 174.242 174.185 0.057 RESID 12 (R): CA 53.900 53.900 54.757 -0.857 RESID 12 (R): CB 30.400 30.400 31.054 -0.654 RESID 12 (R): H 8.140 8.140 8.432 -0.292 RESID 13 (P): HA 4.457 4.457 4.509 -0.052 RESID 13 (P): C 177.524 177.524 176.491 1.033 RESID 13 (P): CA 63.259 63.259 62.543 0.716 RESID 13 (P): CB 32.067 32.067 31.059 1.008 RESID 14 (G): N 109.192 109.192 110.871 -1.679 RESID 14 (G): C 174.227 174.227 174.073 0.154 RESID 14 (G): CA 45.497 45.497 44.823 0.674 RESID 14 (G): H 8.467 8.467 8.109 0.358 RESID 15 (V): N 119.157 119.157 120.656 -1.499 RESID 15 (V): HA 4.081 4.081 4.053 0.028 RESID 15 (V): C 175.986 175.986 176.700 -0.714 RESID 15 (V): CA 62.529 62.529 62.528 0.001 RESID 15 (V): CB 32.491 32.491 32.044 0.447 RESID 15 (V): H 7.837 7.837 7.459 0.378 RESID 16 (F): N 123.110 123.110 126.127 -3.017 RESID 16 (F): HA 4.614 4.614 4.015 0.599 RESID 16 (F): C 175.804 175.804 175.870 -0.066 RESID 16 (F): CA 58.398 58.398 60.532 -2.134 RESID 16 (F): CB 39.475 39.475 38.207 1.268 RESID 16 (F): H 8.265 8.265 8.799 -0.534 RESID 17 (R): N 122.074 122.074 120.909 1.165 RESID 17 (R): HA 4.323 4.323 4.141 0.182 RESID 17 (R): C 176.452 176.452 174.612 1.840 RESID 17 (R): CA 56.710 56.710 57.219 -0.509 RESID 17 (R): CB 30.937 30.937 27.840 3.098 RESID 17 (R): H 8.155 8.155 8.568 -0.413 RESID 18 (T): N 114.223 114.223 109.328 4.895 RESID 18 (T): HA 4.231 4.231 4.364 -0.133 RESID 18 (T): C 174.348 174.348 173.225 1.123 RESID 18 (T): CA 62.410 62.410 60.531 1.879 RESID 18 (T): CB 69.509 69.509 71.766 -2.257 RESID 18 (T): H 8.015 8.015 7.892 0.123 RESID 19 (R): N 120.957 120.957 121.476 -0.519 RESID 19 (R): HA 4.323 4.323 4.491 -0.168 RESID 19 (R): C 175.986 175.986 176.266 -0.280 RESID 19 (R): CA 56.093 56.093 55.947 0.146 RESID 19 (R): CB 30.480 30.480 30.973 -0.493 RESID 19 (R): H 8.080 8.080 8.256 -0.176 RESID 20 (G): N 107.963 107.963 108.971 -1.008 RESID 20 (G): C 173.802 173.802 173.383 0.419 RESID 20 (G): CA 45.273 45.273 45.426 -0.153 RESID 20 (G): H 8.241 8.241 8.428 -0.187 RESID 21 (L): N 121.181 121.181 121.478 -0.297 RESID 21 (L): HA 4.770 4.770 4.448 0.322 RESID 21 (L): C 178.414 178.414 177.355 1.059 RESID 21 (L): CA 54.677 54.677 54.896 -0.219 RESID 21 (L): CB 43.142 43.142 42.539 0.603 RESID 21 (L): H 7.967 7.967 7.774 0.193 RESID 22 (T): N 114.494 114.494 118.774 -4.280 RESID 22 (T): HA 4.558 4.558 4.390 0.168 RESID 22 (T): C 175.359 175.359 175.299 0.060 RESID 22 (T): CA 61.316 61.316 61.360 -0.044 RESID 22 (T): CB 71.015 71.015 70.299 0.716 RESID 22 (T): H 9.075 9.075 9.569 -0.494 RESID 23 (D): N 121.204 121.204 121.223 -0.019 RESID 23 (D): HA 4.485 4.485 4.339 0.146 RESID 23 (D): C 178.697 178.697 178.533 0.164 RESID 23 (D): CA 58.315 58.315 58.928 -0.613 RESID 23 (D): CB 39.931 39.931 40.611 -0.680 RESID 23 (D): H 8.943 8.943 8.796 0.147 RESID 24 (E): N 119.241 119.241 118.634 0.607 RESID 24 (E): HA 4.199 4.199 4.121 0.078 RESID 24 (E): C 179.911 179.911 178.829 1.082 RESID 24 (E): CA 59.973 59.973 59.245 0.728 RESID 24 (E): CB 29.306 29.306 29.065 0.241 RESID 24 (E): H 8.741 8.741 8.907 -0.166 RESID 25 (E): N 121.151 121.151 121.452 -0.301 RESID 25 (E): HA 4.200 4.200 4.209 -0.009 RESID 25 (E): C 178.394 178.394 178.959 -0.565 RESID 25 (E): CA 59.178 59.178 59.031 0.147 RESID 25 (E): CB 30.873 30.873 29.849 1.024 RESID 25 (E): H 7.801 7.801 7.652 0.149 RESID 26 (Y): N 120.692 120.692 120.876 -0.184 RESID 26 (Y): HA 4.184 4.184 4.097 0.087 RESID 26 (Y): C 177.483 177.483 177.427 0.056 RESID 26 (Y): CA 61.924 61.924 61.418 0.506 RESID 26 (Y): CB 37.837 37.837 38.708 -0.871 RESID 26 (Y): H 8.897 8.897 8.745 0.152 RESID 27 (D): N 118.898 118.898 119.438 -0.540 RESID 27 (D): HA 4.338 4.338 4.196 0.142 RESID 27 (D): C 178.535 178.535 178.108 0.427 RESID 27 (D): CA 57.864 57.864 58.244 -0.380 RESID 27 (D): CB 40.797 40.797 40.825 -0.028 RESID 27 (D): H 8.135 8.135 8.644 -0.509 RESID 28 (E): N 121.020 121.020 120.201 0.819 RESID 28 (E): HA 4.101 4.101 3.985 0.116 RESID 28 (E): C 178.394 178.394 178.593 -0.199 RESID 28 (E): CA 59.450 59.450 59.291 0.160 RESID 28 (E): CB 29.231 29.231 29.732 -0.501 RESID 28 (E): H 7.655 7.655 7.927 -0.272 RESID 29 (F): N 121.567 121.567 120.716 0.851 RESID 29 (F): HA 3.765 3.765 3.869 -0.104 RESID 29 (F): C 176.169 176.169 177.057 -0.888 RESID 29 (F): CA 61.371 61.371 60.457 0.914 RESID 29 (F): CB 37.588 37.588 38.298 -0.710 RESID 29 (F): H 8.471 8.471 8.259 0.212 RESID 30 (K): N 118.916 118.916 119.375 -0.459 RESID 30 (K): HA 3.137 3.137 3.311 -0.174 RESID 30 (K): C 179.445 179.445 178.858 0.587 RESID 30 (K): CA 60.346 60.346 59.892 0.454 RESID 30 (K): CB 31.992 31.992 31.902 0.090 RESID 30 (K): H 8.287 8.287 8.187 0.100 RESID 31 (K): N 120.113 120.113 119.139 0.974 RESID 31 (K): HA 4.018 4.018 3.874 0.144 RESID 31 (K): C 179.918 179.918 179.281 0.637 RESID 31 (K): CA 59.700 59.700 59.568 0.132 RESID 31 (K): CB 32.300 32.300 32.190 0.110 RESID 31 (K): H 7.690 7.690 8.127 -0.437 RESID 32 (R): N 121.200 121.200 118.914 2.286 RESID 32 (R): HA 3.893 3.893 3.868 0.025 RESID 32 (R): C 178.990 178.990 178.856 0.134 RESID 32 (R): CA 59.452 59.452 59.310 0.142 RESID 32 (R): CB 31.284 31.284 30.109 1.175 RESID 32 (R): H 8.299 8.299 8.386 -0.087 RESID 33 (R): N 120.223 120.223 120.280 -0.057 RESID 33 (R): HA 3.698 3.698 3.988 -0.290 RESID 33 (R): C 178.697 178.697 177.821 0.876 RESID 33 (R): CA 59.607 59.607 59.263 0.344 RESID 33 (R): CB 29.570 29.570 29.770 -0.200 RESID 33 (R): H 8.704 8.704 8.399 0.305 RESID 34 (E): N 119.860 119.860 119.509 0.351 RESID 34 (E): HA 4.046 4.046 4.003 0.043 RESID 34 (E): C 179.850 179.850 179.422 0.428 RESID 34 (E): CA 59.210 59.210 59.434 -0.224 RESID 34 (E): CB 29.380 29.380 29.294 0.086 RESID 34 (E): H 7.941 7.941 8.448 -0.507 RESID 35 (S): N 115.261 115.261 116.478 -1.217 RESID 35 (S): HA 4.378 4.378 4.243 0.135 RESID 35 (S): C 175.339 175.339 175.591 -0.252 RESID 35 (S): CA 60.068 60.068 60.869 -0.801 RESID 35 (S): CB 63.321 63.321 62.777 0.544 RESID 35 (S): H 7.813 7.813 7.859 -0.046 RESID 36 (R): N 119.557 119.557 119.334 0.223 RESID 36 (R): HA 4.439 4.439 4.461 -0.022 RESID 36 (R): C 177.524 177.524 176.074 1.450 RESID 36 (R): CA 55.794 55.794 54.908 0.886 RESID 36 (R): CB 30.276 30.276 30.079 0.197 RESID 36 (R): H 7.459 7.459 7.072 0.387 RESID 37 (G): N 109.722 109.722 106.768 2.954 RESID 37 (G): C 175.117 175.117 174.976 0.141 RESID 37 (G): CA 46.691 46.691 45.593 1.099 RESID 37 (G): H 7.981 7.981 8.145 -0.164 RESID 38 (G): N 104.904 104.904 106.090 -1.186 RESID 38 (G): C 174.489 174.489 175.378 -0.889 RESID 38 (G): CA 45.012 45.012 44.980 0.032 RESID 38 (G): H 8.271 8.271 8.620 -0.349 RESID 39 (K): N 122.169 122.169 123.568 -1.399 RESID 39 (K): HA 4.515 4.515 4.347 0.168 RESID 39 (K): C 174.995 174.995 175.163 -0.168 RESID 39 (K): CA 55.622 55.622 56.077 -0.455 RESID 39 (K): CB 30.846 30.846 31.448 -0.602 RESID 39 (K): H 7.471 7.471 7.589 -0.118 RESID 40 (Y): N 123.749 123.749 122.532 1.217 RESID 40 (Y): HA 4.893 4.893 4.613 0.280 RESID 40 (Y): C 173.883 173.883 174.077 -0.194 RESID 40 (Y): CA 58.629 58.629 57.359 1.270 RESID 40 (Y): CB 40.871 40.871 40.087 0.783 RESID 40 (Y): H 7.687 7.687 8.225 -0.538 RESID 41 (S): N 124.561 124.561 121.281 3.280 RESID 41 (S): HA 5.061 5.061 4.656 0.405 RESID 41 (S): C 175.258 175.258 175.222 0.036 RESID 41 (S): CA 56.913 56.913 57.515 -0.602 RESID 41 (S): CB 67.136 67.136 64.155 2.981 RESID 41 (S): H 9.246 9.246 8.169 1.077 RESID 42 (I): N 122.298 122.298 122.621 -0.323 RESID 42 (I): HA 3.384 3.384 3.024 0.360 RESID 42 (I): C 176.573 176.573 176.515 0.058 RESID 42 (I): CA 63.317 63.317 63.843 -0.526 RESID 42 (I): CB 37.290 37.290 37.594 -0.304 RESID 42 (I): H 8.848 8.848 8.734 0.114 RESID 43 (D): N 118.987 118.987 119.604 -0.617 RESID 43 (D): HA 4.317 4.317 4.329 -0.012 RESID 43 (D): C 178.940 178.940 178.458 0.482 RESID 43 (D): CA 57.809 57.809 58.289 -0.480 RESID 43 (D): CB 40.722 40.722 39.288 1.435 RESID 43 (D): H 7.673 7.673 8.656 -0.983 RESID 44 (D): N 121.961 121.961 118.956 3.005 RESID 44 (D): HA 4.259 4.259 4.343 -0.084 RESID 44 (D): C 177.564 177.564 178.283 -0.719 RESID 44 (D): CA 57.624 57.624 57.540 0.084 RESID 44 (D): CB 41.244 41.244 40.264 0.980 RESID 44 (D): H 7.610 7.610 8.434 -0.824 RESID 45 (Y): N 121.352 121.352 121.697 -0.345 RESID 45 (Y): HA 4.676 4.676 4.507 0.169 RESID 45 (Y): C 177.362 177.362 177.776 -0.414 RESID 45 (Y): CA 60.703 60.703 61.031 -0.327 RESID 45 (Y): CB 38.747 38.747 38.880 -0.133 RESID 45 (Y): H 7.750 7.750 7.296 0.454 RESID 46 (L): N 118.650 118.650 119.709 -1.059 RESID 46 (L): HA 3.697 3.697 3.728 -0.031 RESID 46 (L): C 179.850 179.850 179.010 0.840 RESID 46 (L): CA 57.807 57.807 57.747 0.060 RESID 46 (L): CB 41.205 41.205 41.323 -0.118 RESID 46 (L): H 8.544 8.544 8.777 -0.233 RESID 47 (A): N 121.991 121.991 121.655 0.336 RESID 47 (A): HA 4.190 4.190 3.880 0.310 RESID 47 (A): C 180.457 180.457 179.525 0.932 RESID 47 (A): CA 55.048 55.048 55.374 -0.326 RESID 47 (A): CB 18.337 18.337 17.959 0.378 RESID 47 (A): H 7.716 7.716 8.384 -0.668 RESID 48 (D): N 120.788 120.788 118.075 2.713 RESID 48 (D): HA 4.505 4.505 4.312 0.193 RESID 48 (D): C 178.596 178.596 178.194 0.402 RESID 48 (D): CA 57.361 57.361 57.685 -0.324 RESID 48 (D): CB 40.076 40.076 40.900 -0.824 RESID 48 (D): H 8.316 8.316 7.599 0.717 RESID 49 (R): N 120.274 120.274 120.657 -0.383 RESID 49 (R): HA 3.952 3.952 3.730 0.222 RESID 49 (R): C 178.454 178.454 178.129 0.325 RESID 49 (R): CA 58.133 58.133 59.122 -0.989 RESID 49 (R): CB 29.231 29.231 29.967 -0.736 RESID 49 (R): H 8.459 8.459 8.271 0.188 RESID 50 (E): N 118.834 118.834 117.568 1.266 RESID 50 (E): HA 4.101 4.101 4.044 0.057 RESID 50 (E): C 178.353 178.353 179.375 -1.022 RESID 50 (E): CA 58.928 58.928 58.865 0.063 RESID 50 (E): CB 29.530 29.530 28.800 0.730 RESID 50 (E): H 7.734 7.734 8.201 -0.467 RESID 51 (R): N 119.239 119.239 118.955 0.284 RESID 51 (R): HA 4.240 4.240 4.165 0.075 RESID 51 (R): C 178.370 178.370 178.613 -0.243 RESID 51 (R): CA 58.105 58.105 58.652 -0.547 RESID 51 (R): CB 30.649 30.649 30.438 0.211 RESID 51 (R): H 7.694 7.694 7.361 0.333 RESID 52 (E): N 119.667 119.667 119.338 0.329 RESID 52 (E): HA 4.099 4.099 3.995 0.104 RESID 52 (E): C 178.370 178.370 179.195 -0.825 RESID 52 (E): CA 58.538 58.538 59.177 -0.639 RESID 52 (E): CB 29.661 29.661 28.890 0.771 RESID 52 (E): H 8.299 8.299 8.476 -0.177 RESID 53 (E): N 119.152 119.152 118.152 1.000 RESID 53 (E): HA 4.210 4.210 4.031 0.179 RESID 53 (E): C 177.740 177.740 179.040 -1.300 RESID 53 (E): CA 58.172 58.172 59.428 -1.256 RESID 53 (E): CB 29.530 29.530 29.110 0.420 RESID 53 (E): H 8.098 8.098 8.428 -0.330 RESID 54 (E): N 120.097 120.097 117.550 2.547 RESID 54 (E): HA 4.212 4.212 4.396 -0.184 RESID 54 (E): C 177.443 177.443 178.293 -0.850 RESID 54 (E): CA 58.081 58.081 58.633 -0.552 RESID 54 (E): CB 29.788 29.788 29.366 0.423 RESID 54 (E): H 7.968 7.968 7.922 0.046 RESID 55 (L): N 120.563 120.563 118.642 1.921 RESID 55 (L): HA 4.288 4.288 4.268 0.020 RESID 55 (L): C 177.735 177.735 178.137 -0.402 RESID 55 (L): CA 56.070 56.070 56.559 -0.489 RESID 55 (L): CB 42.062 42.062 42.067 -0.005 RESID 55 (L): H 7.905 7.905 7.130 0.775 RESID 56 (L): N 121.250 121.250 118.763 2.487 RESID 56 (L): HA 4.312 4.312 4.271 0.041 RESID 56 (L): C 177.726 177.726 177.640 0.086 RESID 56 (L): CA 55.979 55.979 56.590 -0.611 RESID 56 (L): CB 42.635 42.635 42.882 -0.247 RESID 56 (L): H 7.859 7.859 7.816 0.043 RESID 57 (E): N 120.632 120.632 118.128 2.504 RESID 57 (E): HA 4.283 4.283 4.563 -0.280 RESID 57 (E): C 176.553 176.553 175.070 1.483 RESID 57 (E): CA 57.076 57.076 54.816 2.260 RESID 57 (E): CB 30.052 30.052 32.254 -2.202 RESID 57 (E): H 8.153 8.153 7.893 0.260 RESID 58 (R): N 121.282 121.282 124.685 -3.403 RESID 58 (R): HA 4.372 4.372 4.343 0.029 RESID 58 (R): C 176.169 176.169 177.494 -1.325 RESID 58 (R): CA 56.344 56.344 56.549 -0.205 RESID 58 (R): CB 31.102 31.102 30.449 0.653 RESID 58 (R): H 8.146 8.146 8.781 -0.635 RESID 59 (D): N 121.619 121.619 124.665 -3.046 RESID 59 (D): HA 4.639 4.639 4.492 0.147 RESID 59 (D): C 176.553 176.553 176.613 -0.060 RESID 59 (D): CA 54.768 54.768 56.672 -1.904 RESID 59 (D): CB 41.256 41.256 40.041 1.216 RESID 59 (D): H 8.386 8.386 8.876 -0.490 RESID 60 (E): N 121.214 121.214 118.200 3.014 RESID 60 (E): HA 4.273 4.273 4.146 0.127 RESID 60 (E): C 176.876 176.876 176.573 0.303 RESID 60 (E): CA 57.361 57.361 57.433 -0.072 RESID 60 (E): CB 30.425 30.425 29.185 1.240 RESID 60 (E): H 8.372 8.372 8.324 0.048 RESID 61 (E): N 121.077 121.077 119.182 1.895 RESID 61 (E): HA 4.210 4.210 4.170 0.040 RESID 61 (E): C 176.832 176.832 176.959 -0.127 RESID 61 (E): CA 57.734 57.734 58.738 -1.004 RESID 61 (E): CB 30.425 30.425 30.499 -0.074 RESID 61 (E): H 8.384 8.384 7.828 0.556 RESID 62 (E): N 121.155 121.155 116.165 4.990 RESID 62 (E): HA 4.249 4.249 4.540 -0.291 RESID 62 (E): C 176.432 176.432 174.606 1.826 RESID 62 (E): CA 57.137 57.137 57.222 -0.085 RESID 62 (E): CB 30.425 30.425 31.519 -1.094 RESID 62 (E): H 8.300 8.300 8.186 0.114 RESID 63 (A): N 124.607 124.607 122.549 2.058 RESID 63 (A): HA 4.293 4.293 4.755 -0.462 RESID 63 (A): C 177.483 177.483 176.447 1.036 RESID 63 (A): CA 52.915 52.915 51.935 0.980 RESID 63 (A): CB 19.070 19.070 18.088 0.982 RESID 63 (A): H 8.178 8.178 8.542 -0.364 RESID 64 (I): N 118.941 118.941 123.013 -4.072 RESID 64 (I): HA 4.076 4.076 4.268 -0.192 RESID 64 (I): C 176.047 176.047 175.621 0.426 RESID 64 (I): CA 61.342 61.342 60.771 0.571 RESID 64 (I): CB 38.700 38.700 39.910 -1.210 RESID 64 (I): H 7.872 7.872 8.183 -0.311 RESID 65 (F): N 122.809 122.809 119.250 3.559 RESID 65 (F): HA 4.615 4.615 4.649 -0.034 RESID 65 (F): C 176.270 176.270 176.892 -0.622 RESID 65 (F): CA 57.807 57.807 57.402 0.405 RESID 65 (F): CB 39.827 39.827 39.625 0.202 RESID 65 (F): H 8.188 8.188 8.189 -0.001 RESID 66 (G): N 110.278 110.278 108.983 1.295 RESID 66 (G): C 173.802 173.802 174.160 -0.358 RESID 66 (G): CA 45.391 45.391 46.072 -0.681 RESID 66 (G): H 8.213 8.213 8.589 -0.376 RESID 67 (D): N 120.510 120.510 123.598 -3.088 RESID 67 (D): HA 4.599 4.599 4.593 0.006 RESID 67 (D): C 176.897 176.897 175.710 1.187 RESID 67 (D): CA 54.425 54.425 53.562 0.863 RESID 67 (D): CB 41.265 41.265 41.426 -0.161 RESID 67 (D): H 8.254 8.254 8.390 -0.136 RESID 68 (G): N 108.789 108.789 109.405 -0.616 RESID 68 (G): C 174.307 174.307 172.754 1.553 RESID 68 (G): CA 46.020 46.020 44.946 1.074 RESID 68 (G): H 8.342 8.342 7.459 0.883 RESID 69 (F): N 119.903 119.903 120.500 -0.597 RESID 69 (F): HA 4.599 4.599 5.309 -0.710 RESID 69 (F): C 176.432 176.432 176.007 0.425 RESID 69 (F): CA 58.146 58.146 53.952 4.194 RESID 69 (F): CB 39.339 39.339 37.133 2.206 RESID 69 (F): H 8.178 8.178 8.152 0.026 RESID 70 (G): N 110.089 110.089 110.134 -0.045 RESID 70 (G): C 174.227 174.227 174.053 0.174 RESID 70 (G): CA 45.628 45.628 45.044 0.584 RESID 70 (G): H 8.382 8.382 7.988 0.394 RESID 71 (L): N 121.600 121.600 119.277 2.323 RESID 71 (L): HA 4.290 4.290 4.596 -0.306 RESID 71 (L): C 177.645 177.645 178.305 -0.660 RESID 71 (L): CA 55.500 55.500 52.946 2.554 RESID 71 (L): CB 42.400 42.400 43.463 -1.063 RESID 71 (L): H 8.069 8.069 7.829 0.240 RESID 72 (K): N 121.214 121.214 119.782 1.432 RESID 72 (K): HA 4.283 4.283 4.160 0.123 RESID 72 (K): C 176.553 176.553 176.944 -0.391 RESID 72 (K): CA 56.594 56.594 58.614 -2.020 RESID 72 (K): CB 32.765 32.765 32.133 0.631 RESID 72 (K): H 8.372 8.372 8.664 -0.292 RESID 73 (A): N 124.187 124.187 120.277 3.910 RESID 73 (A): HA 4.347 4.347 4.355 -0.008 RESID 73 (A): C 178.009 178.009 177.882 0.127 RESID 73 (A): CA 52.597 52.597 53.374 -0.777 RESID 73 (A): CB 19.239 19.239 19.059 0.180 RESID 73 (A): H 8.188 8.188 7.878 0.310 RESID 74 (T): N 112.973 112.973 112.395 0.578 RESID 74 (T): HA 4.339 4.339 4.688 -0.349 RESID 74 (T): C 174.753 174.753 174.910 -0.157 RESID 74 (T): CA 62.046 62.046 60.325 1.721 RESID 74 (T): CB 69.779 69.779 68.616 1.163 RESID 74 (T): H 8.054 8.054 7.654 0.400 RESID 75 (R): N 123.112 123.112 124.344 -1.232 RESID 75 (R): HA 4.371 4.371 4.170 0.201 RESID 75 (R): C 176.411 176.411 176.824 -0.413 RESID 75 (R): CA 56.801 56.801 57.787 -0.986 RESID 75 (R): CB 30.798 30.798 30.126 0.672 RESID 75 (R): H 8.296 8.296 8.399 -0.103 RESID 76 (R): N 121.977 121.977 117.216 4.761 RESID 76 (R): HA 4.362 4.362 4.198 0.164 RESID 76 (R): C 176.411 176.411 176.646 -0.235 RESID 76 (R): CA 56.689 56.689 57.085 -0.396 RESID 76 (R): CB 30.873 30.873 29.654 1.219 RESID 76 (R): H 8.360 8.360 8.020 0.340 RESID 77 (S): N 116.981 116.981 117.429 -0.448 RESID 77 (S): HA 4.483 4.483 4.354 0.129 RESID 77 (S): C 174.672 174.672 174.500 0.172 RESID 77 (S): CA 58.497 58.497 59.887 -1.390 RESID 77 (S): CB 63.839 63.839 62.967 0.872 RESID 77 (S): H 8.325 8.325 7.725 0.600 RESID 78 (R): N 123.324 123.324 125.083 -1.759 RESID 78 (R): HA 4.377 4.377 4.481 -0.104 RESID 78 (R): C 176.492 176.492 176.876 -0.384 RESID 78 (R): CA 56.619 56.619 56.236 0.383 RESID 78 (R): CB 30.873 30.873 31.350 -0.477 RESID 78 (R): H 8.421 8.421 8.274 0.147 RESID 79 (K): N 122.352 122.352 118.327 4.025 RESID 79 (K): HA 4.266 4.266 4.763 -0.497 RESID 79 (K): C 176.472 176.472 174.928 1.544 RESID 79 (K): CA 57.076 57.076 55.484 1.592 RESID 79 (K): CB 33.186 33.186 33.072 0.114 RESID 79 (K): H 8.300 8.300 8.011 0.289 RESID 80 (A): N 124.816 124.816 124.020 0.796 RESID 80 (A): HA 4.308 4.308 4.287 0.021 RESID 80 (A): C 177.787 177.787 178.260 -0.473 RESID 80 (A): CA 52.597 52.597 53.097 -0.500 RESID 80 (A): CB 19.180 19.180 18.571 0.609 RESID 80 (A): H 8.269 8.269 7.825 0.444 RESID 81 (E): N 120.243 120.243 123.180 -2.937 RESID 81 (E): HA 4.278 4.278 3.882 0.396 RESID 81 (E): C 176.614 176.614 176.462 0.152 RESID 81 (E): CA 56.893 56.893 58.683 -1.790 RESID 81 (E): CB 30.374 30.374 28.990 1.384 RESID 81 (E): H 8.283 8.283 9.066 -0.783 RESID 82 (R): N 121.743 121.743 122.543 -0.800 RESID 82 (R): HA 4.378 4.378 4.320 0.058 RESID 82 (R): C 175.946 175.946 175.552 0.394 RESID 82 (R): CA 56.047 56.047 55.201 0.846 RESID 82 (R): CB 30.757 30.757 29.359 1.398 RESID 82 (R): H 8.256 8.256 8.131 0.125 RESID 83 (A): N 125.049 125.049 128.167 -3.118 RESID 83 (A): HA 4.313 4.313 4.563 -0.250 RESID 83 (A): C 177.322 177.322 176.730 0.592 RESID 83 (A): CA 52.872 52.872 52.349 0.523 RESID 83 (A): CB 19.239 19.239 20.117 -0.878 RESID 83 (A): H 8.241 8.241 8.096 0.145 RESID 84 (K): N 121.088 121.088 120.094 0.994 RESID 84 (K): HA 4.286 4.286 4.772 -0.486 RESID 84 (K): C 175.460 175.460 175.583 -0.123 RESID 84 (K): CA 56.316 56.316 55.991 0.325 RESID 84 (K): CB 32.923 32.923 32.940 -0.017 RESID 84 (K): H 8.186 8.186 8.296 -0.110 N HA C CA CB H RESID 13 (P): ----- -0.052 1.033 0.716 1.008 ----- RESID 14 (G): -1.679 ----- 0.154 0.674 ----- 0.358 RESID 15 (V): -1.499 0.028 -0.714 0.001 0.447 0.378 RESID 16 (F): -3.017 0.599 -0.066 -2.134 1.268 -0.534 RESID 17 (R): 1.165 0.182 1.840 -0.509 3.098 -0.413 RESID 18 (T): 4.895 -0.133 1.123 1.879 -2.257 0.123 RESID 19 (R): -0.519 -0.168 -0.280 0.146 -0.493 -0.176 RESID 20 (G): -1.008 ----- 0.419 -0.153 ----- -0.187 RESID 21 (L): -0.297 0.322 1.059 -0.219 0.603 0.193 RESID 22 (T): -4.280 0.168 0.060 -0.044 0.716 -0.494 RESID 23 (D): -0.019 0.146 0.164 -0.613 -0.680 0.147 RESID 24 (E): 0.607 0.078 1.082 0.728 0.241 -0.166 RESID 25 (E): -0.301 -0.009 -0.565 0.147 1.024 0.149 RESID 26 (Y): -0.184 0.087 0.056 0.506 -0.871 0.152 RESID 27 (D): -0.540 0.142 0.427 -0.380 -0.028 -0.509 RESID 28 (E): 0.819 0.116 -0.199 0.160 -0.501 -0.272 RESID 29 (F): 0.851 -0.104 -0.888 0.914 -0.710 0.212 RESID 30 (K): -0.459 -0.174 0.587 0.454 0.090 0.100 RESID 31 (K): 0.974 0.144 0.637 0.132 0.110 -0.437 RESID 32 (R): 2.286 0.025 0.134 0.142 1.175 -0.087 RESID 33 (R): -0.057 -0.290 0.876 0.344 -0.200 0.305 RESID 34 (E): 0.351 0.043 0.428 -0.224 0.086 -0.507 RESID 35 (S): -1.217 0.135 -0.252 -0.801 0.544 -0.046 RESID 36 (R): 0.223 -0.022 1.450 0.886 0.197 0.387 RESID 37 (G): 2.954 ----- 0.141 1.099 ----- -0.164 RESID 38 (G): -1.186 ----- -0.889 0.032 ----- -0.349 RESID 39 (K): -1.399 0.168 -0.168 -0.455 -0.602 -0.118 RESID 40 (Y): 1.217 0.280 -0.194 1.270 0.783 -0.538 RESID 41 (S): 3.280 0.405 0.036 -0.602 2.981 1.077 RESID 42 (I): -0.323 0.360 0.058 -0.526 -0.304 0.114 RESID 43 (D): -0.617 -0.012 0.482 -0.480 1.435 -0.983 RESID 44 (D): 3.005 -0.084 -0.719 0.084 0.980 -0.824 RESID 45 (Y): -0.345 0.169 -0.414 -0.327 -0.133 0.454 RESID 46 (L): -1.059 -0.031 0.840 0.060 -0.118 -0.233 RESID 47 (A): 0.336 0.310 0.932 -0.326 0.378 -0.668 RESID 48 (D): 2.713 0.193 0.402 -0.324 -0.824 0.717 RESID 49 (R): -0.383 0.222 0.325 -0.989 -0.736 0.188 RESID 50 (E): 1.266 0.057 -1.022 0.063 0.730 -0.467 RESID 51 (R): 0.284 0.075 -0.243 -0.547 0.211 0.333 RESID 52 (E): 0.329 0.104 -0.825 -0.639 0.771 -0.177 RESID 53 (E): 1.000 0.179 -1.300 -1.256 0.420 -0.330 RESID 54 (E): 2.547 -0.184 -0.850 -0.552 0.423 0.046 RESID 55 (L): 1.921 0.020 -0.402 -0.489 -0.005 0.775 RESID 56 (L): 2.487 0.041 0.086 -0.611 -0.247 0.043 RESID 57 (E): 2.504 -0.280 1.483 2.260 -2.202 0.260 RESID 58 (R): -3.403 0.029 -1.325 -0.205 0.653 -0.635 RESID 59 (D): -3.046 0.147 -0.060 -1.904 1.216 -0.490 RESID 60 (E): 3.014 0.127 0.303 -0.072 1.240 0.048 RESID 61 (E): 1.895 0.040 -0.127 -1.004 -0.074 0.556 RESID 62 (E): 4.990 -0.291 1.826 -0.085 -1.094 0.114 RESID 63 (A): 2.058 -0.462 1.036 0.980 0.982 -0.364 RESID 64 (I): -4.072 -0.192 0.426 0.571 -1.210 -0.311 RESID 65 (F): 3.559 -0.034 -0.622 0.405 0.202 -0.001 RESID 66 (G): 1.295 ----- -0.358 -0.681 ----- -0.376 RESID 67 (D): -3.088 0.006 1.187 0.863 -0.161 -0.136 RESID 68 (G): -0.616 ----- 1.553 1.074 ----- 0.883 RESID 69 (F): -0.597 -0.710 0.425 4.194 2.206 0.026 RESID 70 (G): -0.045 ----- 0.174 0.584 ----- 0.394 RESID 71 (L): 2.323 -0.306 -0.660 2.554 -1.063 0.240 RESID 72 (K): 1.432 0.123 -0.391 -2.020 0.631 -0.292 RESID 73 (A): 3.910 -0.008 0.127 -0.777 0.180 0.310 RESID 74 (T): 0.578 -0.349 -0.157 1.721 1.163 0.400 RESID 75 (R): -1.232 0.201 -0.413 -0.986 0.672 -0.103 RESID 76 (R): 4.761 0.164 -0.235 -0.396 1.219 0.340 RESID 77 (S): -0.448 0.129 0.172 -1.390 0.872 0.600 RESID 78 (R): -1.759 -0.104 -0.384 0.383 -0.477 0.147 RESID 79 (K): 4.025 -0.497 1.544 1.592 0.114 0.289 RESID 80 (A): 0.796 0.021 -0.473 -0.500 0.609 0.444 RESID 81 (E): -2.937 0.396 0.152 -1.790 1.384 -0.783 RESID 82 (R): -0.800 0.058 0.394 0.846 1.398 0.125 RESID 83 (A): -3.118 -0.250 0.592 0.523 -0.878 0.145 RESID 84 (K): 0.994 -0.486 -0.123 0.325 -0.017 -0.110 DATA CS_STAT_INFO N RMS: 2.147 ppm Count: 72 Average Difference: -0.366 +/- 2.130 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 80 Average Difference: -0.055 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.735 ppm Count: 73 Average Difference: -0.150 +/- 0.725 ppm DATA CS_STAT_INFO CA RMS: 1.038 ppm Count: 73 Average Difference: -0.047 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.012 ppm Count: 66 Average Difference: -0.271 +/- 0.982 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 72 Average Difference: 0.014 +/- 0.414 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 12 (R): N 121.400 121.400 122.554 -1.154 RESID 12 (R): HA 4.640 4.640 4.816 -0.176 RESID 12 (R): C 174.242 174.242 174.039 0.203 RESID 12 (R): CA 53.900 53.900 54.410 -0.510 RESID 12 (R): CB 30.400 30.400 30.868 -0.468 RESID 12 (R): H 8.140 8.140 8.332 -0.192 RESID 13 (P): HA 4.457 4.457 4.554 -0.097 RESID 13 (P): C 177.524 177.524 177.135 0.389 RESID 13 (P): CA 63.259 63.259 62.586 0.673 RESID 13 (P): CB 32.067 32.067 32.772 -0.705 RESID 14 (G): N 109.192 109.192 111.835 -2.643 RESID 14 (G): C 174.227 174.227 175.646 -1.419 RESID 14 (G): CA 45.497 45.497 45.614 -0.117 RESID 14 (G): H 8.467 8.467 8.656 -0.189 RESID 15 (V): N 119.157 119.157 118.603 0.554 RESID 15 (V): HA 4.081 4.081 3.864 0.217 RESID 15 (V): C 175.986 175.986 176.040 -0.054 RESID 15 (V): CA 62.529 62.529 64.957 -2.428 RESID 15 (V): CB 32.491 32.491 32.125 0.366 RESID 15 (V): H 7.837 7.837 8.055 -0.218 RESID 16 (F): N 123.110 123.110 118.615 4.495 RESID 16 (F): HA 4.614 4.614 4.698 -0.084 RESID 16 (F): C 175.804 175.804 174.854 0.950 RESID 16 (F): CA 58.398 58.398 57.743 0.655 RESID 16 (F): CB 39.475 39.475 40.560 -1.085 RESID 16 (F): H 8.265 8.265 7.642 0.623 RESID 17 (R): N 122.074 122.074 118.453 3.621 RESID 17 (R): HA 4.323 4.323 4.199 0.124 RESID 17 (R): C 176.452 176.452 176.168 0.284 RESID 17 (R): CA 56.710 56.710 56.493 0.217 RESID 17 (R): CB 30.937 30.937 28.313 2.624 RESID 17 (R): H 8.155 8.155 8.125 0.030 RESID 18 (T): N 114.223 114.223 112.812 1.411 RESID 18 (T): HA 4.231 4.231 4.244 -0.013 RESID 18 (T): C 174.348 174.348 175.471 -1.123 RESID 18 (T): CA 62.410 62.410 64.611 -2.201 RESID 18 (T): CB 69.509 69.509 69.338 0.171 RESID 18 (T): H 8.015 8.015 8.252 -0.236 RESID 19 (R): N 120.957 120.957 120.875 0.082 RESID 19 (R): HA 4.323 4.323 3.860 0.463 RESID 19 (R): C 175.986 175.986 175.657 0.329 RESID 19 (R): CA 56.093 56.093 58.449 -2.356 RESID 19 (R): CB 30.480 30.480 29.340 1.140 RESID 19 (R): H 8.080 8.080 8.665 -0.585 RESID 20 (G): N 107.963 107.963 104.186 3.777 RESID 20 (G): C 173.802 173.802 173.082 0.720 RESID 20 (G): CA 45.273 45.273 44.987 0.286 RESID 20 (G): H 8.241 8.241 8.367 -0.126 RESID 21 (L): N 121.181 121.181 123.178 -1.997 RESID 21 (L): HA 4.770 4.770 4.497 0.273 RESID 21 (L): C 178.414 178.414 177.209 1.205 RESID 21 (L): CA 54.677 54.677 55.246 -0.569 RESID 21 (L): CB 43.142 43.142 42.193 0.949 RESID 21 (L): H 7.967 7.967 7.658 0.309 RESID 22 (T): N 114.494 114.494 117.021 -2.527 RESID 22 (T): HA 4.558 4.558 4.394 0.164 RESID 22 (T): C 175.359 175.359 175.226 0.133 RESID 22 (T): CA 61.316 61.316 60.782 0.534 RESID 22 (T): CB 71.015 71.015 70.049 0.966 RESID 22 (T): H 9.075 9.075 8.132 0.944 RESID 23 (D): N 121.204 121.204 120.175 1.029 RESID 23 (D): HA 4.485 4.485 4.354 0.131 RESID 23 (D): C 178.697 178.697 178.354 0.343 RESID 23 (D): CA 58.315 58.315 58.448 -0.133 RESID 23 (D): CB 39.931 39.931 40.650 -0.719 RESID 23 (D): H 8.943 8.943 8.752 0.191 RESID 24 (E): N 119.241 119.241 118.228 1.013 RESID 24 (E): HA 4.199 4.199 4.182 0.017 RESID 24 (E): C 179.911 179.911 178.778 1.133 RESID 24 (E): CA 59.973 59.973 59.064 0.909 RESID 24 (E): CB 29.306 29.306 29.301 0.005 RESID 24 (E): H 8.741 8.741 8.704 0.037 RESID 25 (E): N 121.151 121.151 121.283 -0.132 RESID 25 (E): HA 4.200 4.200 4.265 -0.065 RESID 25 (E): C 178.394 178.394 178.946 -0.552 RESID 25 (E): CA 59.178 59.178 58.855 0.323 RESID 25 (E): CB 30.873 30.873 29.592 1.281 RESID 25 (E): H 7.801 7.801 7.711 0.090 RESID 26 (Y): N 120.692 120.692 120.723 -0.031 RESID 26 (Y): HA 4.184 4.184 4.181 0.003 RESID 26 (Y): C 177.483 177.483 177.645 -0.162 RESID 26 (Y): CA 61.924 61.924 61.508 0.416 RESID 26 (Y): CB 37.837 37.837 38.675 -0.838 RESID 26 (Y): H 8.897 8.897 8.815 0.082 RESID 27 (D): N 118.898 118.898 119.545 -0.647 RESID 27 (D): HA 4.338 4.338 4.306 0.032 RESID 27 (D): C 178.535 178.535 178.182 0.353 RESID 27 (D): CA 57.864 57.864 57.879 -0.015 RESID 27 (D): CB 40.797 40.797 40.763 0.034 RESID 27 (D): H 8.135 8.135 8.128 0.007 RESID 28 (E): N 121.020 121.020 120.826 0.194 RESID 28 (E): HA 4.101 4.101 4.055 0.046 RESID 28 (E): C 178.394 178.394 178.547 -0.153 RESID 28 (E): CA 59.450 59.450 59.028 0.422 RESID 28 (E): CB 29.231 29.231 29.376 -0.145 RESID 28 (E): H 7.655 7.655 8.053 -0.398 RESID 29 (F): N 121.567 121.567 120.338 1.229 RESID 29 (F): HA 3.765 3.765 3.935 -0.170 RESID 29 (F): C 176.169 176.169 177.179 -1.010 RESID 29 (F): CA 61.371 61.371 61.104 0.267 RESID 29 (F): CB 37.588 37.588 38.532 -0.944 RESID 29 (F): H 8.471 8.471 8.408 0.063 RESID 30 (K): N 118.916 118.916 119.697 -0.781 RESID 30 (K): HA 3.137 3.137 3.486 -0.349 RESID 30 (K): C 179.445 179.445 178.807 0.638 RESID 30 (K): CA 60.346 60.346 60.099 0.247 RESID 30 (K): CB 31.992 31.992 32.082 -0.090 RESID 30 (K): H 8.287 8.287 8.275 0.012 RESID 31 (K): N 120.113 120.113 118.921 1.192 RESID 31 (K): HA 4.018 4.018 3.866 0.152 RESID 31 (K): C 179.918 179.918 179.126 0.792 RESID 31 (K): CA 59.700 59.700 59.973 -0.273 RESID 31 (K): CB 32.300 32.300 32.247 0.053 RESID 31 (K): H 7.690 7.690 8.318 -0.628 RESID 32 (R): N 121.200 121.200 118.467 2.733 RESID 32 (R): HA 3.893 3.893 3.794 0.099 RESID 32 (R): C 178.990 178.990 178.690 0.300 RESID 32 (R): CA 59.452 59.452 59.646 -0.194 RESID 32 (R): CB 31.284 31.284 30.031 1.253 RESID 32 (R): H 8.299 8.299 8.378 -0.079 RESID 33 (R): N 120.223 120.223 120.165 0.058 RESID 33 (R): HA 3.698 3.698 3.928 -0.230 RESID 33 (R): C 178.697 178.697 177.863 0.834 RESID 33 (R): CA 59.607 59.607 59.163 0.445 RESID 33 (R): CB 29.570 29.570 29.761 -0.191 RESID 33 (R): H 8.704 8.704 8.398 0.306 RESID 34 (E): N 119.860 119.860 118.923 0.937 RESID 34 (E): HA 4.046 4.046 3.975 0.071 RESID 34 (E): C 179.850 179.850 179.183 0.667 RESID 34 (E): CA 59.210 59.210 59.408 -0.198 RESID 34 (E): CB 29.380 29.380 29.285 0.095 RESID 34 (E): H 7.941 7.941 8.547 -0.606 RESID 35 (S): N 115.261 115.261 115.762 -0.501 RESID 35 (S): HA 4.378 4.378 4.213 0.165 RESID 35 (S): C 175.339 175.339 176.271 -0.932 RESID 35 (S): CA 60.068 60.068 60.750 -0.682 RESID 35 (S): CB 63.321 63.321 63.166 0.155 RESID 35 (S): H 7.813 7.813 7.665 0.148 RESID 36 (R): N 119.557 119.557 119.898 -0.341 RESID 36 (R): HA 4.439 4.439 4.394 0.045 RESID 36 (R): C 177.524 177.524 175.850 1.674 RESID 36 (R): CA 55.794 55.794 54.906 0.888 RESID 36 (R): CB 30.276 30.276 30.074 0.202 RESID 36 (R): H 7.459 7.459 7.403 0.056 RESID 37 (G): N 109.722 109.722 106.416 3.306 RESID 37 (G): C 175.117 175.117 175.354 -0.237 RESID 37 (G): CA 46.691 46.691 45.492 1.199 RESID 37 (G): H 7.981 7.981 7.766 0.215 RESID 38 (G): N 104.904 104.904 106.882 -1.978 RESID 38 (G): C 174.489 174.489 175.380 -0.891 RESID 38 (G): CA 45.012 45.012 44.960 0.052 RESID 38 (G): H 8.271 8.271 8.703 -0.432 RESID 39 (K): N 122.169 122.169 123.395 -1.226 RESID 39 (K): HA 4.515 4.515 4.355 0.160 RESID 39 (K): C 174.995 174.995 175.141 -0.146 RESID 39 (K): CA 55.622 55.622 55.785 -0.163 RESID 39 (K): CB 30.846 30.846 31.416 -0.570 RESID 39 (K): H 7.471 7.471 7.583 -0.112 RESID 40 (Y): N 123.749 123.749 122.999 0.750 RESID 40 (Y): HA 4.893 4.893 4.598 0.295 RESID 40 (Y): C 173.883 173.883 173.479 0.404 RESID 40 (Y): CA 58.629 58.629 56.379 2.250 RESID 40 (Y): CB 40.871 40.871 40.252 0.619 RESID 40 (Y): H 7.687 7.687 8.078 -0.391 RESID 41 (S): N 124.561 124.561 121.408 3.153 RESID 41 (S): HA 5.061 5.061 4.510 0.551 RESID 41 (S): C 175.258 175.258 174.854 0.404 RESID 41 (S): CA 56.913 56.913 57.261 -0.348 RESID 41 (S): CB 67.136 67.136 65.111 2.025 RESID 41 (S): H 9.246 9.246 8.282 0.964 RESID 42 (I): N 122.298 122.298 121.519 0.779 RESID 42 (I): HA 3.384 3.384 3.388 -0.004 RESID 42 (I): C 176.573 176.573 176.837 -0.264 RESID 42 (I): CA 63.317 63.317 64.102 -0.785 RESID 42 (I): CB 37.290 37.290 37.944 -0.654 RESID 42 (I): H 8.848 8.848 8.737 0.111 RESID 43 (D): N 118.987 118.987 119.488 -0.501 RESID 43 (D): HA 4.317 4.317 4.230 0.087 RESID 43 (D): C 178.940 178.940 178.099 0.841 RESID 43 (D): CA 57.809 57.809 58.593 -0.784 RESID 43 (D): CB 40.722 40.722 39.880 0.842 RESID 43 (D): H 7.673 7.673 8.472 -0.799 RESID 44 (D): N 121.961 121.961 119.866 2.095 RESID 44 (D): HA 4.259 4.259 4.394 -0.135 RESID 44 (D): C 177.564 177.564 178.275 -0.711 RESID 44 (D): CA 57.624 57.624 57.136 0.488 RESID 44 (D): CB 41.244 41.244 40.878 0.366 RESID 44 (D): H 7.610 7.610 7.693 -0.083 RESID 45 (Y): N 121.352 121.352 121.514 -0.162 RESID 45 (Y): HA 4.676 4.676 4.561 0.115 RESID 45 (Y): C 177.362 177.362 177.915 -0.553 RESID 45 (Y): CA 60.703 60.703 61.078 -0.375 RESID 45 (Y): CB 38.747 38.747 38.894 -0.147 RESID 45 (Y): H 7.750 7.750 7.244 0.506 RESID 46 (L): N 118.650 118.650 119.623 -0.973 RESID 46 (L): HA 3.697 3.697 3.702 -0.005 RESID 46 (L): C 179.850 179.850 179.139 0.711 RESID 46 (L): CA 57.807 57.807 57.775 0.032 RESID 46 (L): CB 41.205 41.205 41.391 -0.186 RESID 46 (L): H 8.544 8.544 8.898 -0.354 RESID 47 (A): N 121.991 121.991 121.222 0.769 RESID 47 (A): HA 4.190 4.190 3.894 0.296 RESID 47 (A): C 180.457 180.457 179.346 1.111 RESID 47 (A): CA 55.048 55.048 55.298 -0.250 RESID 47 (A): CB 18.337 18.337 18.017 0.320 RESID 47 (A): H 7.716 7.716 8.300 -0.584 RESID 48 (D): N 120.788 120.788 118.470 2.318 RESID 48 (D): HA 4.505 4.505 4.357 0.148 RESID 48 (D): C 178.596 178.596 178.185 0.411 RESID 48 (D): CA 57.361 57.361 56.883 0.478 RESID 48 (D): CB 40.076 40.076 41.100 -1.024 RESID 48 (D): H 8.316 8.316 7.565 0.751 RESID 49 (R): N 120.274 120.274 120.087 0.187 RESID 49 (R): HA 3.952 3.952 4.090 -0.138 RESID 49 (R): C 178.454 178.454 178.531 -0.077 RESID 49 (R): CA 58.133 58.133 58.622 -0.489 RESID 49 (R): CB 29.231 29.231 29.930 -0.699 RESID 49 (R): H 8.459 8.459 8.155 0.304 RESID 50 (E): N 118.834 118.834 117.680 1.154 RESID 50 (E): HA 4.101 4.101 4.084 0.017 RESID 50 (E): C 178.353 178.353 179.407 -1.054 RESID 50 (E): CA 58.928 58.928 58.958 -0.030 RESID 50 (E): CB 29.530 29.530 29.107 0.423 RESID 50 (E): H 7.734 7.734 8.012 -0.278 RESID 51 (R): N 119.239 119.239 118.938 0.301 RESID 51 (R): HA 4.240 4.240 4.113 0.127 RESID 51 (R): C 178.370 178.370 178.512 -0.142 RESID 51 (R): CA 58.105 58.105 58.880 -0.775 RESID 51 (R): CB 30.649 30.649 30.174 0.475 RESID 51 (R): H 7.694 7.694 7.417 0.277 RESID 52 (E): N 119.667 119.667 118.751 0.916 RESID 52 (E): HA 4.099 4.099 4.003 0.096 RESID 52 (E): C 178.370 178.370 178.598 -0.228 RESID 52 (E): CA 58.538 58.538 59.288 -0.750 RESID 52 (E): CB 29.661 29.661 29.106 0.555 RESID 52 (E): H 8.299 8.299 8.098 0.201 RESID 53 (E): N 119.152 119.152 118.655 0.497 RESID 53 (E): HA 4.210 4.210 3.972 0.238 RESID 53 (E): C 177.740 177.740 178.843 -1.103 RESID 53 (E): CA 58.172 58.172 59.355 -1.183 RESID 53 (E): CB 29.530 29.530 29.361 0.169 RESID 53 (E): H 8.098 8.098 7.827 0.271 RESID 54 (E): N 120.097 120.097 117.125 2.972 RESID 54 (E): HA 4.212 4.212 4.179 0.033 RESID 54 (E): C 177.443 177.443 177.891 -0.448 RESID 54 (E): CA 58.081 58.081 58.361 -0.280 RESID 54 (E): CB 29.788 29.788 29.386 0.402 RESID 54 (E): H 7.968 7.968 7.853 0.115 RESID 55 (L): N 120.563 120.563 118.980 1.583 RESID 55 (L): HA 4.288 4.288 4.197 0.091 RESID 55 (L): C 177.735 177.735 178.363 -0.628 RESID 55 (L): CA 56.070 56.070 56.701 -0.631 RESID 55 (L): CB 42.062 42.062 42.179 -0.117 RESID 55 (L): H 7.905 7.905 7.092 0.813 RESID 56 (L): N 121.250 121.250 119.961 1.289 RESID 56 (L): HA 4.312 4.312 4.115 0.197 RESID 56 (L): C 177.726 177.726 177.928 -0.202 RESID 56 (L): CA 55.979 55.979 56.750 -0.771 RESID 56 (L): CB 42.635 42.635 42.392 0.243 RESID 56 (L): H 7.859 7.859 8.282 -0.423 RESID 57 (E): N 120.632 120.632 117.408 3.224 RESID 57 (E): HA 4.283 4.283 4.594 -0.311 RESID 57 (E): C 176.553 176.553 174.798 1.755 RESID 57 (E): CA 57.076 57.076 56.044 1.032 RESID 57 (E): CB 30.052 30.052 31.398 -1.346 RESID 57 (E): H 8.153 8.153 7.669 0.484 RESID 58 (R): N 121.282 121.282 117.424 3.858 RESID 58 (R): HA 4.372 4.372 4.486 -0.114 RESID 58 (R): C 176.169 176.169 174.286 1.883 RESID 58 (R): CA 56.344 56.344 55.375 0.969 RESID 58 (R): CB 31.102 31.102 31.822 -0.720 RESID 58 (R): H 8.146 8.146 8.099 0.047 RESID 59 (D): N 121.619 121.619 118.146 3.473 RESID 59 (D): HA 4.639 4.639 4.328 0.311 RESID 59 (D): C 176.553 176.553 176.943 -0.390 RESID 59 (D): CA 54.768 54.768 57.006 -2.238 RESID 59 (D): CB 41.256 41.256 39.970 1.286 RESID 59 (D): H 8.386 8.386 8.751 -0.365 RESID 60 (E): N 121.214 121.214 119.691 1.523 RESID 60 (E): HA 4.273 4.273 4.410 -0.137 RESID 60 (E): C 176.876 176.876 177.569 -0.693 RESID 60 (E): CA 57.361 57.361 56.984 0.377 RESID 60 (E): CB 30.425 30.425 30.093 0.332 RESID 60 (E): H 8.372 8.372 8.174 0.198 RESID 61 (E): N 121.077 121.077 120.132 0.945 RESID 61 (E): HA 4.210 4.210 4.145 0.065 RESID 61 (E): C 176.832 176.832 176.827 0.005 RESID 61 (E): CA 57.734 57.734 58.456 -0.722 RESID 61 (E): CB 30.425 30.425 30.337 0.088 RESID 61 (E): H 8.384 8.384 7.586 0.798 RESID 62 (E): N 121.155 121.155 117.868 3.287 RESID 62 (E): HA 4.249 4.249 4.219 0.030 RESID 62 (E): C 176.432 176.432 174.520 1.912 RESID 62 (E): CA 57.137 57.137 56.304 0.833 RESID 62 (E): CB 30.425 30.425 29.561 0.865 RESID 62 (E): H 8.300 8.300 8.059 0.241 RESID 63 (A): N 124.607 124.607 125.992 -1.385 RESID 63 (A): HA 4.293 4.293 4.121 0.172 RESID 63 (A): C 177.483 177.483 176.358 1.125 RESID 63 (A): CA 52.915 52.915 53.262 -0.347 RESID 63 (A): CB 19.070 19.070 17.692 1.378 RESID 63 (A): H 8.178 8.178 8.734 -0.556 RESID 64 (I): N 118.941 118.941 116.783 2.158 RESID 64 (I): HA 4.076 4.076 4.083 -0.007 RESID 64 (I): C 176.047 176.047 177.340 -1.293 RESID 64 (I): CA 61.342 61.342 62.798 -1.456 RESID 64 (I): CB 38.700 38.700 38.763 -0.063 RESID 64 (I): H 7.872 7.872 8.257 -0.385 RESID 65 (F): N 122.809 122.809 118.771 4.038 RESID 65 (F): HA 4.615 4.615 4.690 -0.075 RESID 65 (F): C 176.270 176.270 176.386 -0.116 RESID 65 (F): CA 57.807 57.807 58.043 -0.236 RESID 65 (F): CB 39.827 39.827 38.867 0.960 RESID 65 (F): H 8.188 8.188 8.467 -0.279 RESID 66 (G): N 110.278 110.278 108.056 2.222 RESID 66 (G): C 173.802 173.802 172.289 1.513 RESID 66 (G): CA 45.391 45.391 44.779 0.612 RESID 66 (G): H 8.213 8.213 6.988 1.225 RESID 67 (D): N 120.510 120.510 118.767 1.743 RESID 67 (D): HA 4.599 4.599 4.513 0.086 RESID 67 (D): C 176.897 176.897 176.297 0.600 RESID 67 (D): CA 54.425 54.425 54.214 0.211 RESID 67 (D): CB 41.265 41.265 41.678 -0.413 RESID 67 (D): H 8.254 8.254 8.150 0.104 RESID 68 (G): N 108.789 108.789 107.945 0.844 RESID 68 (G): C 174.307 174.307 172.268 2.039 RESID 68 (G): CA 46.020 46.020 44.082 1.938 RESID 68 (G): H 8.342 8.342 7.645 0.697 RESID 69 (F): N 119.903 119.903 116.539 3.364 RESID 69 (F): HA 4.599 4.599 4.994 -0.395 RESID 69 (F): C 176.432 176.432 175.987 0.445 RESID 69 (F): CA 58.146 58.146 55.938 2.208 RESID 69 (F): CB 39.339 39.339 41.004 -1.665 RESID 69 (F): H 8.178 8.178 7.477 0.701 RESID 70 (G): N 110.089 110.089 107.232 2.857 RESID 70 (G): C 174.227 174.227 174.846 -0.619 RESID 70 (G): CA 45.628 45.628 45.332 0.296 RESID 70 (G): H 8.382 8.382 9.066 -0.684 RESID 71 (L): N 121.600 121.600 121.569 0.031 RESID 71 (L): HA 4.290 4.290 4.299 -0.009 RESID 71 (L): C 177.645 177.645 176.681 0.964 RESID 71 (L): CA 55.500 55.500 56.063 -0.563 RESID 71 (L): CB 42.400 42.400 42.128 0.272 RESID 71 (L): H 8.069 8.069 8.314 -0.245 RESID 72 (K): N 121.214 121.214 116.239 4.975 RESID 72 (K): HA 4.283 4.283 4.356 -0.073 RESID 72 (K): C 176.553 176.553 174.667 1.886 RESID 72 (K): CA 56.594 56.594 55.701 0.893 RESID 72 (K): CB 32.765 32.765 32.952 -0.187 RESID 72 (K): H 8.372 8.372 7.714 0.658 RESID 73 (A): N 124.187 124.187 127.344 -3.157 RESID 73 (A): HA 4.347 4.347 4.555 -0.208 RESID 73 (A): C 178.009 178.009 177.758 0.251 RESID 73 (A): CA 52.597 52.597 53.347 -0.750 RESID 73 (A): CB 19.239 19.239 19.792 -0.553 RESID 73 (A): H 8.188 8.188 8.569 -0.381 RESID 74 (T): N 112.973 112.973 114.929 -1.956 RESID 74 (T): HA 4.339 4.339 4.186 0.152 RESID 74 (T): C 174.753 174.753 175.225 -0.472 RESID 74 (T): CA 62.046 62.046 63.155 -1.109 RESID 74 (T): CB 69.779 69.779 69.323 0.456 RESID 74 (T): H 8.054 8.054 8.292 -0.238 RESID 75 (R): N 123.112 123.112 115.888 7.224 RESID 75 (R): HA 4.371 4.371 3.929 0.442 RESID 75 (R): C 176.411 176.411 174.942 1.469 RESID 75 (R): CA 56.801 56.801 57.238 -0.437 RESID 75 (R): CB 30.798 30.798 29.526 1.272 RESID 75 (R): H 8.296 8.296 8.482 -0.186 RESID 76 (R): N 121.977 121.977 114.315 7.662 RESID 76 (R): HA 4.362 4.362 4.061 0.301 RESID 76 (R): C 176.411 176.411 175.382 1.029 RESID 76 (R): CA 56.689 56.689 56.457 0.232 RESID 76 (R): CB 30.873 30.873 27.413 3.460 RESID 76 (R): H 8.360 8.360 8.409 -0.049 RESID 77 (S): N 116.981 116.981 115.437 1.544 RESID 77 (S): HA 4.483 4.483 4.314 0.169 RESID 77 (S): C 174.672 174.672 174.726 -0.054 RESID 77 (S): CA 58.497 58.497 59.046 -0.549 RESID 77 (S): CB 63.839 63.839 62.355 1.484 RESID 77 (S): H 8.325 8.325 7.853 0.472 RESID 78 (R): N 123.324 123.324 123.423 -0.099 RESID 78 (R): HA 4.377 4.377 4.582 -0.205 RESID 78 (R): C 176.492 176.492 175.705 0.787 RESID 78 (R): CA 56.619 56.619 55.880 0.739 RESID 78 (R): CB 30.873 30.873 31.215 -0.342 RESID 78 (R): H 8.421 8.421 7.997 0.424 RESID 79 (K): N 122.352 122.352 120.604 1.748 RESID 79 (K): HA 4.266 4.266 3.987 0.279 RESID 79 (K): C 176.472 176.472 175.223 1.249 RESID 79 (K): CA 57.076 57.076 56.671 0.405 RESID 79 (K): CB 33.186 33.186 30.037 3.149 RESID 79 (K): H 8.300 8.300 9.021 -0.721 RESID 80 (A): N 124.816 124.816 121.428 3.388 RESID 80 (A): HA 4.308 4.308 4.596 -0.288 RESID 80 (A): C 177.787 177.787 177.021 0.766 RESID 80 (A): CA 52.597 52.597 51.910 0.687 RESID 80 (A): CB 19.180 19.180 19.429 -0.249 RESID 80 (A): H 8.269 8.269 8.063 0.206 RESID 81 (E): N 120.243 120.243 123.421 -3.178 RESID 81 (E): HA 4.278 4.278 4.315 -0.037 RESID 81 (E): C 176.614 176.614 175.605 1.009 RESID 81 (E): CA 56.893 56.893 56.477 0.416 RESID 81 (E): CB 30.374 30.374 28.326 2.048 RESID 81 (E): H 8.283 8.283 8.704 -0.421 RESID 82 (R): N 121.743 121.743 121.542 0.201 RESID 82 (R): HA 4.378 4.378 4.585 -0.207 RESID 82 (R): C 175.946 175.946 175.198 0.748 RESID 82 (R): CA 56.047 56.047 55.627 0.420 RESID 82 (R): CB 30.757 30.757 31.488 -0.731 RESID 82 (R): H 8.256 8.256 7.823 0.433 RESID 83 (A): N 125.049 125.049 127.005 -1.956 RESID 83 (A): HA 4.313 4.313 4.431 -0.118 RESID 83 (A): C 177.322 177.322 178.235 -0.913 RESID 83 (A): CA 52.872 52.872 52.938 -0.065 RESID 83 (A): CB 19.239 19.239 19.224 0.015 RESID 83 (A): H 8.241 8.241 8.558 -0.317 RESID 84 (K): N 121.088 121.088 119.571 1.517 RESID 84 (K): HA 4.286 4.286 4.278 0.008 RESID 84 (K): C 175.460 175.460 176.602 -1.142 RESID 84 (K): CA 56.316 56.316 57.036 -0.720 RESID 84 (K): CB 32.923 32.923 32.631 0.292 RESID 84 (K): H 8.186 8.186 8.281 -0.095 N HA C CA CB H RESID 13 (P): ----- -0.097 0.389 0.673 -0.705 ----- RESID 14 (G): -2.643 ----- -1.419 -0.117 ----- -0.189 RESID 15 (V): 0.554 0.217 -0.054 -2.428 0.366 -0.218 RESID 16 (F): 4.495 -0.084 0.950 0.655 -1.085 0.623 RESID 17 (R): 3.621 0.124 0.284 0.217 2.624 0.030 RESID 18 (T): 1.411 -0.013 -1.123 -2.201 0.171 -0.236 RESID 19 (R): 0.082 0.463 0.329 -2.356 1.140 -0.585 RESID 20 (G): 3.777 ----- 0.720 0.286 ----- -0.126 RESID 21 (L): -1.997 0.273 1.205 -0.569 0.949 0.309 RESID 22 (T): -2.527 0.164 0.133 0.534 0.966 0.944 RESID 23 (D): 1.029 0.131 0.343 -0.133 -0.719 0.191 RESID 24 (E): 1.013 0.017 1.133 0.909 0.005 0.037 RESID 25 (E): -0.132 -0.065 -0.552 0.323 1.281 0.090 RESID 26 (Y): -0.031 0.003 -0.162 0.416 -0.838 0.082 RESID 27 (D): -0.647 0.032 0.353 -0.015 0.034 0.007 RESID 28 (E): 0.194 0.046 -0.153 0.422 -0.145 -0.398 RESID 29 (F): 1.229 -0.170 -1.010 0.267 -0.944 0.063 RESID 30 (K): -0.781 -0.349 0.638 0.247 -0.090 0.012 RESID 31 (K): 1.192 0.152 0.792 -0.273 0.053 -0.628 RESID 32 (R): 2.733 0.099 0.300 -0.194 1.253 -0.079 RESID 33 (R): 0.058 -0.230 0.834 0.445 -0.191 0.306 RESID 34 (E): 0.937 0.071 0.667 -0.198 0.095 -0.606 RESID 35 (S): -0.501 0.165 -0.932 -0.682 0.155 0.148 RESID 36 (R): -0.341 0.045 1.674 0.888 0.202 0.056 RESID 37 (G): 3.306 ----- -0.237 1.199 ----- 0.215 RESID 38 (G): -1.978 ----- -0.891 0.052 ----- -0.432 RESID 39 (K): -1.226 0.160 -0.146 -0.163 -0.570 -0.112 RESID 40 (Y): 0.750 0.295 0.404 2.250 0.619 -0.391 RESID 41 (S): 3.153 0.551 0.404 -0.348 2.025 0.964 RESID 42 (I): 0.779 -0.004 -0.264 -0.785 -0.654 0.111 RESID 43 (D): -0.501 0.087 0.841 -0.784 0.842 -0.799 RESID 44 (D): 2.095 -0.135 -0.711 0.488 0.366 -0.083 RESID 45 (Y): -0.162 0.115 -0.553 -0.375 -0.147 0.506 RESID 46 (L): -0.973 -0.005 0.711 0.032 -0.186 -0.354 RESID 47 (A): 0.769 0.296 1.111 -0.250 0.320 -0.584 RESID 48 (D): 2.318 0.148 0.411 0.478 -1.024 0.751 RESID 49 (R): 0.187 -0.138 -0.077 -0.489 -0.699 0.304 RESID 50 (E): 1.154 0.017 -1.054 -0.030 0.423 -0.278 RESID 51 (R): 0.301 0.127 -0.142 -0.775 0.475 0.277 RESID 52 (E): 0.916 0.096 -0.228 -0.750 0.555 0.201 RESID 53 (E): 0.497 0.238 -1.103 -1.183 0.169 0.271 RESID 54 (E): 2.972 0.033 -0.448 -0.280 0.402 0.115 RESID 55 (L): 1.583 0.091 -0.628 -0.631 -0.117 0.813 RESID 56 (L): 1.289 0.197 -0.202 -0.771 0.243 -0.423 RESID 57 (E): 3.224 -0.311 1.755 1.032 -1.346 0.484 RESID 58 (R): 3.858 -0.114 1.883 0.969 -0.720 0.047 RESID 59 (D): 3.473 0.311 -0.390 -2.238 1.286 -0.365 RESID 60 (E): 1.523 -0.137 -0.693 0.377 0.332 0.198 RESID 61 (E): 0.945 0.065 0.005 -0.722 0.088 0.798 RESID 62 (E): 3.287 0.030 1.912 0.833 0.865 0.241 RESID 63 (A): -1.385 0.172 1.125 -0.347 1.378 -0.556 RESID 64 (I): 2.158 -0.007 -1.293 -1.456 -0.063 -0.385 RESID 65 (F): 4.038 -0.075 -0.116 -0.236 0.960 -0.279 RESID 66 (G): 2.222 ----- 1.513 0.612 ----- 1.225 RESID 67 (D): 1.743 0.086 0.600 0.211 -0.413 0.104 RESID 68 (G): 0.844 ----- 2.039 1.938 ----- 0.697 RESID 69 (F): 3.364 -0.395 0.445 2.208 -1.665 0.701 RESID 70 (G): 2.857 ----- -0.619 0.296 ----- -0.684 RESID 71 (L): 0.031 -0.009 0.964 -0.563 0.272 -0.245 RESID 72 (K): 4.975 -0.073 1.886 0.893 -0.187 0.658 RESID 73 (A): -3.157 -0.208 0.251 -0.750 -0.553 -0.381 RESID 74 (T): -1.956 0.152 -0.472 -1.109 0.456 -0.238 RESID 75 (R): 7.224 0.442 1.469 -0.437 1.272 -0.186 RESID 76 (R): 7.662 0.301 1.029 0.232 3.460 -0.049 RESID 77 (S): 1.544 0.169 -0.054 -0.549 1.484 0.472 RESID 78 (R): -0.099 -0.205 0.787 0.739 -0.342 0.424 RESID 79 (K): 1.748 0.279 1.249 0.405 3.149 -0.721 RESID 80 (A): 3.388 -0.288 0.766 0.687 -0.249 0.206 RESID 81 (E): -3.178 -0.037 1.009 0.416 2.048 -0.421 RESID 82 (R): 0.201 -0.207 0.748 0.420 -0.731 0.433 RESID 83 (A): -1.956 -0.118 -0.913 -0.065 0.015 -0.317 RESID 84 (K): 1.517 0.008 -1.142 -0.720 0.292 -0.095 DATA CS_STAT_INFO N RMS: 2.424 ppm Count: 72 Average Difference: -1.096 +/- 2.177 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 80 Average Difference: -0.067 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.898 ppm Count: 73 Average Difference: -0.253 +/- 0.867 ppm DATA CS_STAT_INFO CA RMS: 0.899 ppm Count: 73 Average Difference: 0.047 +/- 0.904 ppm DATA CS_STAT_INFO CB RMS: 1.017 ppm Count: 66 Average Difference: -0.276 +/- 0.986 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 72 Average Difference: -0.034 +/- 0.447 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 12 (R): N 121.400 121.400 121.355 0.045 RESID 12 (R): HA 4.640 4.640 4.548 0.092 RESID 12 (R): C 174.242 174.242 175.397 -1.155 RESID 12 (R): CA 53.900 53.900 54.419 -0.519 RESID 12 (R): CB 30.400 30.400 31.236 -0.836 RESID 12 (R): H 8.140 8.140 8.336 -0.197 RESID 13 (P): HA 4.457 4.457 4.288 0.169 RESID 13 (P): C 177.524 177.524 177.003 0.521 RESID 13 (P): CA 63.259 63.259 63.216 0.043 RESID 13 (P): CB 32.067 32.067 31.978 0.089 RESID 14 (G): N 109.192 109.192 108.030 1.162 RESID 14 (G): C 174.227 174.227 174.198 0.029 RESID 14 (G): CA 45.497 45.497 44.554 0.943 RESID 14 (G): H 8.467 8.467 8.134 0.333 RESID 15 (V): N 119.157 119.157 122.670 -3.513 RESID 15 (V): HA 4.081 4.081 4.218 -0.137 RESID 15 (V): C 175.986 175.986 175.867 0.119 RESID 15 (V): CA 62.529 62.529 61.333 1.196 RESID 15 (V): CB 32.491 32.491 32.947 -0.456 RESID 15 (V): H 7.837 7.837 7.924 -0.087 RESID 16 (F): N 123.110 123.110 119.664 3.446 RESID 16 (F): HA 4.614 4.614 4.266 0.348 RESID 16 (F): C 175.804 175.804 174.967 0.837 RESID 16 (F): CA 58.398 58.398 58.229 0.169 RESID 16 (F): CB 39.475 39.475 38.166 1.309 RESID 16 (F): H 8.265 8.265 8.589 -0.324 RESID 17 (R): N 122.074 122.074 119.269 2.805 RESID 17 (R): HA 4.323 4.323 4.120 0.203 RESID 17 (R): C 176.452 176.452 175.573 0.879 RESID 17 (R): CA 56.710 56.710 56.999 -0.289 RESID 17 (R): CB 30.937 30.937 30.256 0.681 RESID 17 (R): H 8.155 8.155 8.539 -0.384 RESID 18 (T): N 114.223 114.223 107.032 7.191 RESID 18 (T): HA 4.231 4.231 4.303 -0.072 RESID 18 (T): C 174.348 174.348 173.474 0.874 RESID 18 (T): CA 62.410 62.410 59.855 2.555 RESID 18 (T): CB 69.509 69.509 71.364 -1.855 RESID 18 (T): H 8.015 8.015 7.110 0.905 RESID 19 (R): N 120.957 120.957 123.709 -2.752 RESID 19 (R): HA 4.323 4.323 4.389 -0.066 RESID 19 (R): C 175.986 175.986 176.509 -0.523 RESID 19 (R): CA 56.093 56.093 54.828 1.265 RESID 19 (R): CB 30.480 30.480 28.955 1.525 RESID 19 (R): H 8.080 8.080 8.598 -0.518 RESID 20 (G): N 107.963 107.963 108.698 -0.735 RESID 20 (G): C 173.802 173.802 174.080 -0.278 RESID 20 (G): CA 45.273 45.273 45.461 -0.188 RESID 20 (G): H 8.241 8.241 7.869 0.372 RESID 21 (L): N 121.181 121.181 121.372 -0.191 RESID 21 (L): HA 4.770 4.770 4.423 0.347 RESID 21 (L): C 178.414 178.414 177.440 0.974 RESID 21 (L): CA 54.677 54.677 54.954 -0.277 RESID 21 (L): CB 43.142 43.142 42.752 0.390 RESID 21 (L): H 7.967 7.967 7.814 0.153 RESID 22 (T): N 114.494 114.494 118.661 -4.167 RESID 22 (T): HA 4.558 4.558 4.389 0.169 RESID 22 (T): C 175.359 175.359 175.348 0.011 RESID 22 (T): CA 61.316 61.316 61.356 -0.040 RESID 22 (T): CB 71.015 71.015 70.318 0.697 RESID 22 (T): H 9.075 9.075 9.571 -0.496 RESID 23 (D): N 121.204 121.204 121.137 0.067 RESID 23 (D): HA 4.485 4.485 4.383 0.102 RESID 23 (D): C 178.697 178.697 178.645 0.052 RESID 23 (D): CA 58.315 58.315 58.279 0.036 RESID 23 (D): CB 39.931 39.931 40.552 -0.621 RESID 23 (D): H 8.943 8.943 8.805 0.138 RESID 24 (E): N 119.241 119.241 119.274 -0.033 RESID 24 (E): HA 4.199 4.199 4.110 0.089 RESID 24 (E): C 179.911 179.911 178.875 1.036 RESID 24 (E): CA 59.973 59.973 59.517 0.456 RESID 24 (E): CB 29.306 29.306 29.484 -0.178 RESID 24 (E): H 8.741 8.741 8.737 0.004 RESID 25 (E): N 121.151 121.151 120.809 0.342 RESID 25 (E): HA 4.200 4.200 4.218 -0.018 RESID 25 (E): C 178.394 178.394 179.157 -0.763 RESID 25 (E): CA 59.178 59.178 59.221 -0.043 RESID 25 (E): CB 30.873 30.873 29.817 1.056 RESID 25 (E): H 7.801 7.801 7.740 0.061 RESID 26 (Y): N 120.692 120.692 120.299 0.393 RESID 26 (Y): HA 4.184 4.184 4.114 0.070 RESID 26 (Y): C 177.483 177.483 177.513 -0.030 RESID 26 (Y): CA 61.924 61.924 61.291 0.633 RESID 26 (Y): CB 37.837 37.837 38.631 -0.794 RESID 26 (Y): H 8.897 8.897 8.869 0.028 RESID 27 (D): N 118.898 118.898 119.653 -0.755 RESID 27 (D): HA 4.338 4.338 4.335 0.003 RESID 27 (D): C 178.535 178.535 178.312 0.223 RESID 27 (D): CA 57.864 57.864 57.786 0.078 RESID 27 (D): CB 40.797 40.797 40.781 0.016 RESID 27 (D): H 8.135 8.135 8.180 -0.045 RESID 28 (E): N 121.020 121.020 121.078 -0.058 RESID 28 (E): HA 4.101 4.101 4.112 -0.011 RESID 28 (E): C 178.394 178.394 178.601 -0.207 RESID 28 (E): CA 59.450 59.450 58.970 0.480 RESID 28 (E): CB 29.231 29.231 29.446 -0.215 RESID 28 (E): H 7.655 7.655 8.144 -0.489 RESID 29 (F): N 121.567 121.567 121.094 0.473 RESID 29 (F): HA 3.765 3.765 4.073 -0.308 RESID 29 (F): C 176.169 176.169 177.046 -0.877 RESID 29 (F): CA 61.371 61.371 60.301 1.070 RESID 29 (F): CB 37.588 37.588 38.316 -0.727 RESID 29 (F): H 8.471 8.471 8.462 0.009 RESID 30 (K): N 118.916 118.916 119.516 -0.600 RESID 30 (K): HA 3.137 3.137 3.290 -0.153 RESID 30 (K): C 179.445 179.445 178.569 0.876 RESID 30 (K): CA 60.346 60.346 59.728 0.618 RESID 30 (K): CB 31.992 31.992 31.869 0.123 RESID 30 (K): H 8.287 8.287 8.276 0.011 RESID 31 (K): N 120.113 120.113 119.584 0.529 RESID 31 (K): HA 4.018 4.018 3.834 0.184 RESID 31 (K): C 179.918 179.918 178.800 1.118 RESID 31 (K): CA 59.700 59.700 59.664 0.036 RESID 31 (K): CB 32.300 32.300 32.331 -0.031 RESID 31 (K): H 7.690 7.690 8.259 -0.569 RESID 32 (R): N 121.200 121.200 117.347 3.853 RESID 32 (R): HA 3.893 3.893 3.847 0.046 RESID 32 (R): C 178.990 178.990 178.905 0.085 RESID 32 (R): CA 59.452 59.452 59.127 0.325 RESID 32 (R): CB 31.284 31.284 30.081 1.203 RESID 32 (R): H 8.299 8.299 8.508 -0.209 RESID 33 (R): N 120.223 120.223 120.375 -0.152 RESID 33 (R): HA 3.698 3.698 4.007 -0.309 RESID 33 (R): C 178.697 178.697 177.686 1.011 RESID 33 (R): CA 59.607 59.607 59.162 0.445 RESID 33 (R): CB 29.570 29.570 29.814 -0.244 RESID 33 (R): H 8.704 8.704 8.350 0.354 RESID 34 (E): N 119.860 119.860 119.961 -0.101 RESID 34 (E): HA 4.046 4.046 3.987 0.059 RESID 34 (E): C 179.850 179.850 179.252 0.598 RESID 34 (E): CA 59.210 59.210 59.453 -0.243 RESID 34 (E): CB 29.380 29.380 29.317 0.063 RESID 34 (E): H 7.941 7.941 8.444 -0.503 RESID 35 (S): N 115.261 115.261 116.202 -0.941 RESID 35 (S): HA 4.378 4.378 4.195 0.183 RESID 35 (S): C 175.339 175.339 175.685 -0.346 RESID 35 (S): CA 60.068 60.068 60.451 -0.383 RESID 35 (S): CB 63.321 63.321 63.029 0.292 RESID 35 (S): H 7.813 7.813 7.848 -0.035 RESID 36 (R): N 119.557 119.557 119.233 0.324 RESID 36 (R): HA 4.439 4.439 4.530 -0.091 RESID 36 (R): C 177.524 177.524 175.825 1.699 RESID 36 (R): CA 55.794 55.794 54.455 1.339 RESID 36 (R): CB 30.276 30.276 30.457 -0.181 RESID 36 (R): H 7.459 7.459 7.202 0.257 RESID 37 (G): N 109.722 109.722 107.487 2.235 RESID 37 (G): C 175.117 175.117 175.330 -0.213 RESID 37 (G): CA 46.691 46.691 45.766 0.925 RESID 37 (G): H 7.981 7.981 8.024 -0.043 RESID 38 (G): N 104.904 104.904 106.577 -1.673 RESID 38 (G): C 174.489 174.489 175.403 -0.914 RESID 38 (G): CA 45.012 45.012 44.868 0.144 RESID 38 (G): H 8.271 8.271 8.687 -0.416 RESID 39 (K): N 122.169 122.169 123.509 -1.340 RESID 39 (K): HA 4.515 4.515 4.333 0.182 RESID 39 (K): C 174.995 174.995 175.179 -0.184 RESID 39 (K): CA 55.622 55.622 56.054 -0.432 RESID 39 (K): CB 30.846 30.846 31.457 -0.611 RESID 39 (K): H 7.471 7.471 7.723 -0.252 RESID 40 (Y): N 123.749 123.749 122.320 1.429 RESID 40 (Y): HA 4.893 4.893 4.659 0.234 RESID 40 (Y): C 173.883 173.883 173.771 0.112 RESID 40 (Y): CA 58.629 58.629 57.080 1.549 RESID 40 (Y): CB 40.871 40.871 40.580 0.291 RESID 40 (Y): H 7.687 7.687 8.419 -0.732 RESID 41 (S): N 124.561 124.561 122.244 2.317 RESID 41 (S): HA 5.061 5.061 4.711 0.350 RESID 41 (S): C 175.258 175.258 175.326 -0.068 RESID 41 (S): CA 56.913 56.913 56.474 0.439 RESID 41 (S): CB 67.136 67.136 64.422 2.714 RESID 41 (S): H 9.246 9.246 8.624 0.622 RESID 42 (I): N 122.298 122.298 121.514 0.784 RESID 42 (I): HA 3.384 3.384 3.188 0.196 RESID 42 (I): C 176.573 176.573 177.102 -0.529 RESID 42 (I): CA 63.317 63.317 64.231 -0.914 RESID 42 (I): CB 37.290 37.290 37.927 -0.637 RESID 42 (I): H 8.848 8.848 8.861 -0.013 RESID 43 (D): N 118.987 118.987 119.470 -0.483 RESID 43 (D): HA 4.317 4.317 4.312 0.005 RESID 43 (D): C 178.940 178.940 177.860 1.080 RESID 43 (D): CA 57.809 57.809 58.225 -0.416 RESID 43 (D): CB 40.722 40.722 39.987 0.735 RESID 43 (D): H 7.673 7.673 8.544 -0.871 RESID 44 (D): N 121.961 121.961 119.472 2.489 RESID 44 (D): HA 4.259 4.259 4.240 0.019 RESID 44 (D): C 177.564 177.564 178.145 -0.581 RESID 44 (D): CA 57.624 57.624 57.652 -0.028 RESID 44 (D): CB 41.244 41.244 40.081 1.163 RESID 44 (D): H 7.610 7.610 7.662 -0.052 RESID 45 (Y): N 121.352 121.352 121.623 -0.271 RESID 45 (Y): HA 4.676 4.676 4.461 0.215 RESID 45 (Y): C 177.362 177.362 177.345 0.017 RESID 45 (Y): CA 60.703 60.703 61.146 -0.443 RESID 45 (Y): CB 38.747 38.747 38.878 -0.131 RESID 45 (Y): H 7.750 7.750 7.372 0.378 RESID 46 (L): N 118.650 118.650 119.561 -0.911 RESID 46 (L): HA 3.697 3.697 3.719 -0.022 RESID 46 (L): C 179.850 179.850 179.130 0.720 RESID 46 (L): CA 57.807 57.807 57.727 0.080 RESID 46 (L): CB 41.205 41.205 41.308 -0.103 RESID 46 (L): H 8.544 8.544 8.837 -0.293 RESID 47 (A): N 121.991 121.991 121.420 0.571 RESID 47 (A): HA 4.190 4.190 3.899 0.291 RESID 47 (A): C 180.457 180.457 179.180 1.277 RESID 47 (A): CA 55.048 55.048 55.763 -0.715 RESID 47 (A): CB 18.337 18.337 18.070 0.267 RESID 47 (A): H 7.716 7.716 8.307 -0.591 RESID 48 (D): N 120.788 120.788 118.098 2.690 RESID 48 (D): HA 4.505 4.505 4.420 0.085 RESID 48 (D): C 178.596 178.596 178.219 0.377 RESID 48 (D): CA 57.361 57.361 56.505 0.856 RESID 48 (D): CB 40.076 40.076 40.921 -0.845 RESID 48 (D): H 8.316 8.316 7.410 0.906 RESID 49 (R): N 120.274 120.274 120.347 -0.073 RESID 49 (R): HA 3.952 3.952 4.022 -0.070 RESID 49 (R): C 178.454 178.454 178.483 -0.029 RESID 49 (R): CA 58.133 58.133 58.590 -0.457 RESID 49 (R): CB 29.231 29.231 30.040 -0.809 RESID 49 (R): H 8.459 8.459 8.094 0.365 RESID 50 (E): N 118.834 118.834 117.370 1.464 RESID 50 (E): HA 4.101 4.101 4.083 0.018 RESID 50 (E): C 178.353 178.353 178.672 -0.319 RESID 50 (E): CA 58.928 58.928 58.841 0.087 RESID 50 (E): CB 29.530 29.530 29.145 0.385 RESID 50 (E): H 7.734 7.734 8.140 -0.406 RESID 51 (R): N 119.239 119.239 116.910 2.329 RESID 51 (R): HA 4.240 4.240 4.310 -0.070 RESID 51 (R): C 178.370 178.370 178.096 0.274 RESID 51 (R): CA 58.105 58.105 58.076 0.029 RESID 51 (R): CB 30.649 30.649 30.514 0.135 RESID 51 (R): H 7.694 7.694 7.243 0.451 RESID 52 (E): N 119.667 119.667 119.863 -0.196 RESID 52 (E): HA 4.099 4.099 3.969 0.130 RESID 52 (E): C 178.370 178.370 178.266 0.104 RESID 52 (E): CA 58.538 58.538 59.312 -0.774 RESID 52 (E): CB 29.661 29.661 28.843 0.818 RESID 52 (E): H 8.299 8.299 8.035 0.264 RESID 53 (E): N 119.152 119.152 118.242 0.910 RESID 53 (E): HA 4.210 4.210 4.084 0.126 RESID 53 (E): C 177.740 177.740 178.740 -1.000 RESID 53 (E): CA 58.172 58.172 58.940 -0.768 RESID 53 (E): CB 29.530 29.530 28.928 0.602 RESID 53 (E): H 8.098 8.098 8.075 0.023 RESID 54 (E): N 120.097 120.097 116.067 4.030 RESID 54 (E): HA 4.212 4.212 4.375 -0.163 RESID 54 (E): C 177.443 177.443 178.530 -1.087 RESID 54 (E): CA 58.081 58.081 57.903 0.179 RESID 54 (E): CB 29.788 29.788 29.934 -0.146 RESID 54 (E): H 7.968 7.968 7.913 0.055 RESID 55 (L): N 120.563 120.563 120.073 0.490 RESID 55 (L): HA 4.288 4.288 4.273 0.015 RESID 55 (L): C 177.735 177.735 177.796 -0.061 RESID 55 (L): CA 56.070 56.070 55.781 0.289 RESID 55 (L): CB 42.062 42.062 41.701 0.361 RESID 55 (L): H 7.905 7.905 7.268 0.637 RESID 56 (L): N 121.250 121.250 116.763 4.487 RESID 56 (L): HA 4.312 4.312 4.163 0.149 RESID 56 (L): C 177.726 177.726 177.321 0.405 RESID 56 (L): CA 55.979 55.979 56.242 -0.263 RESID 56 (L): CB 42.635 42.635 42.021 0.614 RESID 56 (L): H 7.859 7.859 7.399 0.460 RESID 57 (E): N 120.632 120.632 119.221 1.411 RESID 57 (E): HA 4.283 4.283 4.467 -0.184 RESID 57 (E): C 176.553 176.553 175.016 1.537 RESID 57 (E): CA 57.076 57.076 55.476 1.600 RESID 57 (E): CB 30.052 30.052 29.587 0.465 RESID 57 (E): H 8.153 8.153 7.418 0.735 RESID 58 (R): N 121.282 121.282 123.025 -1.743 RESID 58 (R): HA 4.372 4.372 4.606 -0.234 RESID 58 (R): C 176.169 176.169 176.660 -0.491 RESID 58 (R): CA 56.344 56.344 54.106 2.238 RESID 58 (R): CB 31.102 31.102 31.561 -0.459 RESID 58 (R): H 8.146 8.146 8.201 -0.055 RESID 59 (D): N 121.619 121.619 123.723 -2.104 RESID 59 (D): HA 4.639 4.639 4.605 0.034 RESID 59 (D): C 176.553 176.553 175.984 0.569 RESID 59 (D): CA 54.768 54.768 56.198 -1.430 RESID 59 (D): CB 41.256 41.256 40.329 0.927 RESID 59 (D): H 8.386 8.386 8.916 -0.530 RESID 60 (E): N 121.214 121.214 117.264 3.950 RESID 60 (E): HA 4.273 4.273 4.175 0.098 RESID 60 (E): C 176.876 176.876 175.954 0.922 RESID 60 (E): CA 57.361 57.361 56.814 0.547 RESID 60 (E): CB 30.425 30.425 29.628 0.797 RESID 60 (E): H 8.372 8.372 8.190 0.182 RESID 61 (E): N 121.077 121.077 118.507 2.570 RESID 61 (E): HA 4.210 4.210 4.302 -0.092 RESID 61 (E): C 176.832 176.832 176.367 0.465 RESID 61 (E): CA 57.734 57.734 57.474 0.260 RESID 61 (E): CB 30.425 30.425 31.527 -1.102 RESID 61 (E): H 8.384 8.384 7.720 0.664 RESID 62 (E): N 121.155 121.155 117.270 3.885 RESID 62 (E): HA 4.249 4.249 3.903 0.346 RESID 62 (E): C 176.432 176.432 175.409 1.023 RESID 62 (E): CA 57.137 57.137 54.611 2.526 RESID 62 (E): CB 30.425 30.425 32.793 -2.368 RESID 62 (E): H 8.300 8.300 7.515 0.785 RESID 63 (A): N 124.607 124.607 122.706 1.901 RESID 63 (A): HA 4.293 4.293 4.260 0.033 RESID 63 (A): C 177.483 177.483 176.917 0.566 RESID 63 (A): CA 52.915 52.915 53.124 -0.209 RESID 63 (A): CB 19.070 19.070 17.296 1.774 RESID 63 (A): H 8.178 8.178 8.379 -0.201 RESID 64 (I): N 118.941 118.941 120.259 -1.318 RESID 64 (I): HA 4.076 4.076 4.054 0.022 RESID 64 (I): C 176.047 176.047 177.030 -0.983 RESID 64 (I): CA 61.342 61.342 62.202 -0.860 RESID 64 (I): CB 38.700 38.700 38.850 -0.150 RESID 64 (I): H 7.872 7.872 8.107 -0.235 RESID 65 (F): N 122.809 122.809 119.214 3.595 RESID 65 (F): HA 4.615 4.615 4.687 -0.072 RESID 65 (F): C 176.270 176.270 175.931 0.339 RESID 65 (F): CA 57.807 57.807 55.891 1.916 RESID 65 (F): CB 39.827 39.827 36.691 3.136 RESID 65 (F): H 8.188 8.188 8.024 0.164 RESID 66 (G): N 110.278 110.278 110.461 -0.183 RESID 66 (G): C 173.802 173.802 174.422 -0.620 RESID 66 (G): CA 45.391 45.391 44.782 0.609 RESID 66 (G): H 8.213 8.213 7.689 0.524 RESID 67 (D): N 120.510 120.510 124.487 -3.977 RESID 67 (D): HA 4.599 4.599 4.668 -0.069 RESID 67 (D): C 176.897 176.897 175.930 0.967 RESID 67 (D): CA 54.425 54.425 54.164 0.261 RESID 67 (D): CB 41.265 41.265 41.933 -0.668 RESID 67 (D): H 8.254 8.254 8.064 0.190 RESID 68 (G): N 108.789 108.789 105.919 2.870 RESID 68 (G): C 174.307 174.307 173.739 0.568 RESID 68 (G): CA 46.020 46.020 44.799 1.221 RESID 68 (G): H 8.342 8.342 8.184 0.158 RESID 69 (F): N 119.903 119.903 115.684 4.219 RESID 69 (F): HA 4.599 4.599 5.072 -0.473 RESID 69 (F): C 176.432 176.432 175.350 1.082 RESID 69 (F): CA 58.146 58.146 55.571 2.575 RESID 69 (F): CB 39.339 39.339 39.569 -0.230 RESID 69 (F): H 8.178 8.178 8.120 0.058 RESID 70 (G): N 110.089 110.089 112.388 -2.299 RESID 70 (G): C 174.227 174.227 174.183 0.044 RESID 70 (G): CA 45.628 45.628 44.796 0.832 RESID 70 (G): H 8.382 8.382 9.069 -0.687 RESID 71 (L): N 121.600 121.600 120.324 1.276 RESID 71 (L): HA 4.290 4.290 4.389 -0.099 RESID 71 (L): C 177.645 177.645 177.479 0.166 RESID 71 (L): CA 55.500 55.500 56.063 -0.563 RESID 71 (L): CB 42.400 42.400 42.490 -0.090 RESID 71 (L): H 8.069 8.069 7.742 0.327 RESID 72 (K): N 121.214 121.214 119.798 1.416 RESID 72 (K): HA 4.283 4.283 4.126 0.157 RESID 72 (K): C 176.553 176.553 177.429 -0.876 RESID 72 (K): CA 56.594 56.594 58.234 -1.640 RESID 72 (K): CB 32.765 32.765 32.756 0.009 RESID 72 (K): H 8.372 8.372 8.398 -0.026 RESID 73 (A): N 124.187 124.187 122.380 1.807 RESID 73 (A): HA 4.347 4.347 4.501 -0.154 RESID 73 (A): C 178.009 178.009 177.578 0.431 RESID 73 (A): CA 52.597 52.597 51.569 1.028 RESID 73 (A): CB 19.239 19.239 17.039 2.200 RESID 73 (A): H 8.188 8.188 8.226 -0.038 RESID 74 (T): N 112.973 112.973 114.610 -1.637 RESID 74 (T): HA 4.339 4.339 4.085 0.254 RESID 74 (T): C 174.753 174.753 175.257 -0.504 RESID 74 (T): CA 62.046 62.046 63.593 -1.547 RESID 74 (T): CB 69.779 69.779 69.374 0.405 RESID 74 (T): H 8.054 8.054 8.027 0.027 RESID 75 (R): N 123.112 123.112 119.359 3.753 RESID 75 (R): HA 4.371 4.371 3.965 0.406 RESID 75 (R): C 176.411 176.411 175.807 0.604 RESID 75 (R): CA 56.801 56.801 56.537 0.264 RESID 75 (R): CB 30.798 30.798 28.259 2.539 RESID 75 (R): H 8.296 8.296 8.524 -0.228 RESID 76 (R): N 121.977 121.977 119.729 2.248 RESID 76 (R): HA 4.362 4.362 4.332 0.030 RESID 76 (R): C 176.411 176.411 176.416 -0.005 RESID 76 (R): CA 56.689 56.689 55.653 1.036 RESID 76 (R): CB 30.873 30.873 30.932 -0.059 RESID 76 (R): H 8.360 8.360 8.334 0.026 RESID 77 (S): N 116.981 116.981 117.448 -0.467 RESID 77 (S): HA 4.483 4.483 4.338 0.145 RESID 77 (S): C 174.672 174.672 175.059 -0.387 RESID 77 (S): CA 58.497 58.497 59.285 -0.788 RESID 77 (S): CB 63.839 63.839 62.299 1.540 RESID 77 (S): H 8.325 8.325 8.557 -0.232 RESID 78 (R): N 123.324 123.324 125.172 -1.848 RESID 78 (R): HA 4.377 4.377 4.130 0.247 RESID 78 (R): C 176.492 176.492 176.834 -0.342 RESID 78 (R): CA 56.619 56.619 58.261 -1.641 RESID 78 (R): CB 30.873 30.873 30.592 0.281 RESID 78 (R): H 8.421 8.421 8.031 0.390 RESID 79 (K): N 122.352 122.352 119.184 3.168 RESID 79 (K): HA 4.266 4.266 4.395 -0.129 RESID 79 (K): C 176.472 176.472 175.824 0.648 RESID 79 (K): CA 57.076 57.076 55.875 1.201 RESID 79 (K): CB 33.186 33.186 31.304 1.882 RESID 79 (K): H 8.300 8.300 8.152 0.148 RESID 80 (A): N 124.816 124.816 122.877 1.939 RESID 80 (A): HA 4.308 4.308 4.201 0.107 RESID 80 (A): C 177.787 177.787 178.044 -0.257 RESID 80 (A): CA 52.597 52.597 54.108 -1.511 RESID 80 (A): CB 19.180 19.180 19.203 -0.023 RESID 80 (A): H 8.269 8.269 7.901 0.368 RESID 81 (E): N 120.243 120.243 118.103 2.140 RESID 81 (E): HA 4.278 4.278 4.283 -0.005 RESID 81 (E): C 176.614 176.614 176.088 0.526 RESID 81 (E): CA 56.893 56.893 56.097 0.796 RESID 81 (E): CB 30.374 30.374 30.453 -0.078 RESID 81 (E): H 8.283 8.283 8.385 -0.102 RESID 82 (R): N 121.743 121.743 118.887 2.856 RESID 82 (R): HA 4.378 4.378 4.164 0.214 RESID 82 (R): C 175.946 175.946 175.485 0.461 RESID 82 (R): CA 56.047 56.047 56.273 -0.226 RESID 82 (R): CB 30.757 30.757 27.879 2.878 RESID 82 (R): H 8.256 8.256 8.440 -0.184 RESID 83 (A): N 125.049 125.049 120.916 4.133 RESID 83 (A): HA 4.313 4.313 4.089 0.224 RESID 83 (A): C 177.322 177.322 177.750 -0.428 RESID 83 (A): CA 52.872 52.872 53.357 -0.485 RESID 83 (A): CB 19.239 19.239 19.427 -0.188 RESID 83 (A): H 8.241 8.241 8.449 -0.208 RESID 84 (K): N 121.088 121.088 117.753 3.335 RESID 84 (K): HA 4.286 4.286 4.553 -0.267 RESID 84 (K): C 175.460 175.460 176.735 -1.275 RESID 84 (K): CA 56.316 56.316 55.737 0.579 RESID 84 (K): CB 32.923 32.923 32.834 0.089 RESID 84 (K): H 8.186 8.186 8.068 0.118 N HA C CA CB H RESID 13 (P): ----- 0.169 0.521 0.043 0.089 ----- RESID 14 (G): 1.162 ----- 0.029 0.943 ----- 0.333 RESID 15 (V): -3.513 -0.137 0.119 1.196 -0.456 -0.087 RESID 16 (F): 3.446 0.348 0.837 0.169 1.309 -0.324 RESID 17 (R): 2.805 0.203 0.879 -0.289 0.681 -0.384 RESID 18 (T): 7.191 -0.072 0.874 2.555 -1.855 0.905 RESID 19 (R): -2.752 -0.066 -0.523 1.265 1.525 -0.518 RESID 20 (G): -0.735 ----- -0.278 -0.188 ----- 0.372 RESID 21 (L): -0.191 0.347 0.974 -0.277 0.390 0.153 RESID 22 (T): -4.167 0.169 0.011 -0.040 0.697 -0.496 RESID 23 (D): 0.067 0.102 0.052 0.036 -0.621 0.138 RESID 24 (E): -0.033 0.089 1.036 0.456 -0.178 0.004 RESID 25 (E): 0.342 -0.018 -0.763 -0.043 1.056 0.061 RESID 26 (Y): 0.393 0.070 -0.030 0.633 -0.794 0.028 RESID 27 (D): -0.755 0.003 0.223 0.078 0.016 -0.045 RESID 28 (E): -0.058 -0.011 -0.207 0.480 -0.215 -0.489 RESID 29 (F): 0.473 -0.308 -0.877 1.070 -0.727 0.009 RESID 30 (K): -0.600 -0.153 0.876 0.618 0.123 0.011 RESID 31 (K): 0.529 0.184 1.118 0.036 -0.031 -0.569 RESID 32 (R): 3.853 0.046 0.085 0.325 1.203 -0.209 RESID 33 (R): -0.152 -0.309 1.011 0.445 -0.244 0.354 RESID 34 (E): -0.101 0.059 0.598 -0.243 0.063 -0.503 RESID 35 (S): -0.941 0.183 -0.346 -0.383 0.292 -0.035 RESID 36 (R): 0.324 -0.091 1.699 1.339 -0.181 0.257 RESID 37 (G): 2.235 ----- -0.213 0.925 ----- -0.043 RESID 38 (G): -1.673 ----- -0.914 0.144 ----- -0.416 RESID 39 (K): -1.340 0.182 -0.184 -0.432 -0.611 -0.252 RESID 40 (Y): 1.429 0.234 0.112 1.549 0.291 -0.732 RESID 41 (S): 2.317 0.350 -0.068 0.439 2.714 0.622 RESID 42 (I): 0.784 0.196 -0.529 -0.914 -0.637 -0.013 RESID 43 (D): -0.483 0.005 1.080 -0.416 0.735 -0.871 RESID 44 (D): 2.489 0.019 -0.581 -0.028 1.163 -0.052 RESID 45 (Y): -0.271 0.215 0.017 -0.443 -0.131 0.378 RESID 46 (L): -0.911 -0.022 0.720 0.080 -0.103 -0.293 RESID 47 (A): 0.571 0.291 1.277 -0.715 0.267 -0.591 RESID 48 (D): 2.690 0.085 0.377 0.856 -0.845 0.906 RESID 49 (R): -0.073 -0.070 -0.029 -0.457 -0.809 0.365 RESID 50 (E): 1.464 0.018 -0.319 0.087 0.385 -0.406 RESID 51 (R): 2.329 -0.070 0.274 0.029 0.135 0.451 RESID 52 (E): -0.196 0.130 0.104 -0.774 0.818 0.264 RESID 53 (E): 0.910 0.126 -1.000 -0.768 0.602 0.023 RESID 54 (E): 4.030 -0.163 -1.087 0.179 -0.146 0.055 RESID 55 (L): 0.490 0.015 -0.061 0.289 0.361 0.637 RESID 56 (L): 4.487 0.149 0.405 -0.263 0.614 0.460 RESID 57 (E): 1.411 -0.184 1.537 1.600 0.465 0.735 RESID 58 (R): -1.743 -0.234 -0.491 2.238 -0.459 -0.055 RESID 59 (D): -2.104 0.034 0.569 -1.430 0.927 -0.530 RESID 60 (E): 3.950 0.098 0.922 0.547 0.797 0.182 RESID 61 (E): 2.570 -0.092 0.465 0.260 -1.102 0.664 RESID 62 (E): 3.885 0.346 1.023 2.526 -2.368 0.785 RESID 63 (A): 1.901 0.033 0.566 -0.209 1.774 -0.201 RESID 64 (I): -1.318 0.022 -0.983 -0.860 -0.150 -0.235 RESID 65 (F): 3.595 -0.072 0.339 1.916 3.136 0.164 RESID 66 (G): -0.183 ----- -0.620 0.609 ----- 0.524 RESID 67 (D): -3.977 -0.069 0.967 0.261 -0.668 0.190 RESID 68 (G): 2.870 ----- 0.568 1.221 ----- 0.158 RESID 69 (F): 4.219 -0.473 1.082 2.575 -0.230 0.058 RESID 70 (G): -2.299 ----- 0.044 0.832 ----- -0.687 RESID 71 (L): 1.276 -0.099 0.166 -0.563 -0.090 0.327 RESID 72 (K): 1.416 0.157 -0.876 -1.640 0.009 -0.026 RESID 73 (A): 1.807 -0.154 0.431 1.028 2.200 -0.038 RESID 74 (T): -1.637 0.254 -0.504 -1.547 0.405 0.027 RESID 75 (R): 3.753 0.406 0.604 0.264 2.539 -0.228 RESID 76 (R): 2.248 0.030 -0.005 1.036 -0.059 0.026 RESID 77 (S): -0.467 0.145 -0.387 -0.788 1.540 -0.232 RESID 78 (R): -1.848 0.247 -0.342 -1.641 0.281 0.390 RESID 79 (K): 3.168 -0.129 0.648 1.201 1.882 0.148 RESID 80 (A): 1.939 0.107 -0.257 -1.511 -0.023 0.368 RESID 81 (E): 2.140 -0.005 0.526 0.796 -0.078 -0.102 RESID 82 (R): 2.856 0.214 0.461 -0.226 2.878 -0.184 RESID 83 (A): 4.133 0.224 -0.428 -0.485 -0.188 -0.208 RESID 84 (K): 3.335 -0.267 -1.275 0.579 0.089 0.118 DATA CS_STAT_INFO N RMS: 2.372 ppm Count: 72 Average Difference: -0.900 +/- 2.210 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 80 Average Difference: -0.080 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.698 ppm Count: 73 Average Difference: -0.149 +/- 0.686 ppm DATA CS_STAT_INFO CA RMS: 0.974 ppm Count: 73 Average Difference: -0.242 +/- 0.950 ppm DATA CS_STAT_INFO CB RMS: 1.068 ppm Count: 66 Average Difference: -0.297 +/- 1.033 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 72 Average Difference: -0.019 +/- 0.393 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 12 (R): N 121.400 121.400 123.476 -2.076 RESID 12 (R): HA 4.640 4.640 4.632 0.008 RESID 12 (R): C 174.242 174.242 174.893 -0.651 RESID 12 (R): CA 53.900 53.900 54.717 -0.817 RESID 12 (R): CB 30.400 30.400 30.962 -0.562 RESID 12 (R): H 8.140 8.140 8.434 -0.294 RESID 13 (P): HA 4.457 4.457 4.457 0.000 RESID 13 (P): C 177.524 177.524 177.711 -0.187 RESID 13 (P): CA 63.259 63.259 62.538 0.721 RESID 13 (P): CB 32.067 32.067 32.285 -0.218 RESID 14 (G): N 109.192 109.192 106.366 2.826 RESID 14 (G): C 174.227 174.227 175.277 -1.050 RESID 14 (G): CA 45.497 45.497 45.298 0.199 RESID 14 (G): H 8.467 8.467 8.378 0.089 RESID 15 (V): N 119.157 119.157 115.264 3.893 RESID 15 (V): HA 4.081 4.081 4.220 -0.139 RESID 15 (V): C 175.986 175.986 175.498 0.488 RESID 15 (V): CA 62.529 62.529 62.434 0.095 RESID 15 (V): CB 32.491 32.491 32.251 0.240 RESID 15 (V): H 7.837 7.837 7.456 0.381 RESID 16 (F): N 123.110 123.110 120.458 2.652 RESID 16 (F): HA 4.614 4.614 4.722 -0.108 RESID 16 (F): C 175.804 175.804 173.312 2.492 RESID 16 (F): CA 58.398 58.398 57.517 0.880 RESID 16 (F): CB 39.475 39.475 40.233 -0.758 RESID 16 (F): H 8.265 8.265 7.581 0.684 RESID 17 (R): N 122.074 122.074 126.814 -4.740 RESID 17 (R): HA 4.323 4.323 4.550 -0.227 RESID 17 (R): C 176.452 176.452 175.961 0.491 RESID 17 (R): CA 56.710 56.710 54.658 2.052 RESID 17 (R): CB 30.937 30.937 29.542 1.395 RESID 17 (R): H 8.155 8.155 8.372 -0.217 RESID 18 (T): N 114.223 114.223 116.525 -2.302 RESID 18 (T): HA 4.231 4.231 3.741 0.490 RESID 18 (T): C 174.348 174.348 175.743 -1.395 RESID 18 (T): CA 62.410 62.410 63.503 -1.093 RESID 18 (T): CB 69.509 69.509 69.217 0.292 RESID 18 (T): H 8.015 8.015 8.112 -0.097 RESID 19 (R): N 120.957 120.957 120.049 0.908 RESID 19 (R): HA 4.323 4.323 3.937 0.386 RESID 19 (R): C 175.986 175.986 175.776 0.210 RESID 19 (R): CA 56.093 56.093 57.914 -1.821 RESID 19 (R): CB 30.480 30.480 29.191 1.290 RESID 19 (R): H 8.080 8.080 8.256 -0.176 RESID 20 (G): N 107.963 107.963 105.428 2.535 RESID 20 (G): C 173.802 173.802 172.936 0.866 RESID 20 (G): CA 45.273 45.273 45.010 0.263 RESID 20 (G): H 8.241 8.241 8.285 -0.044 RESID 21 (L): N 121.181 121.181 123.221 -2.040 RESID 21 (L): HA 4.770 4.770 4.433 0.337 RESID 21 (L): C 178.414 178.414 177.126 1.288 RESID 21 (L): CA 54.677 54.677 55.202 -0.525 RESID 21 (L): CB 43.142 43.142 42.208 0.934 RESID 21 (L): H 7.967 7.967 7.623 0.344 RESID 22 (T): N 114.494 114.494 117.669 -3.175 RESID 22 (T): HA 4.558 4.558 4.369 0.189 RESID 22 (T): C 175.359 175.359 175.277 0.082 RESID 22 (T): CA 61.316 61.316 60.858 0.458 RESID 22 (T): CB 71.015 71.015 70.280 0.735 RESID 22 (T): H 9.075 9.075 8.004 1.071 RESID 23 (D): N 121.204 121.204 120.433 0.771 RESID 23 (D): HA 4.485 4.485 4.344 0.141 RESID 23 (D): C 178.697 178.697 178.164 0.533 RESID 23 (D): CA 58.315 58.315 58.144 0.171 RESID 23 (D): CB 39.931 39.931 40.784 -0.853 RESID 23 (D): H 8.943 8.943 8.784 0.159 RESID 24 (E): N 119.241 119.241 117.990 1.251 RESID 24 (E): HA 4.199 4.199 4.154 0.045 RESID 24 (E): C 179.911 179.911 179.334 0.577 RESID 24 (E): CA 59.973 59.973 59.586 0.387 RESID 24 (E): CB 29.306 29.306 29.206 0.100 RESID 24 (E): H 8.741 8.741 8.783 -0.042 RESID 25 (E): N 121.151 121.151 120.729 0.422 RESID 25 (E): HA 4.200 4.200 4.280 -0.080 RESID 25 (E): C 178.394 178.394 179.101 -0.707 RESID 25 (E): CA 59.178 59.178 58.947 0.231 RESID 25 (E): CB 30.873 30.873 29.605 1.268 RESID 25 (E): H 7.801 7.801 7.668 0.133 RESID 26 (Y): N 120.692 120.692 121.010 -0.318 RESID 26 (Y): HA 4.184 4.184 4.155 0.029 RESID 26 (Y): C 177.483 177.483 177.727 -0.244 RESID 26 (Y): CA 61.924 61.924 61.477 0.447 RESID 26 (Y): CB 37.837 37.837 38.658 -0.821 RESID 26 (Y): H 8.897 8.897 8.778 0.119 RESID 27 (D): N 118.898 118.898 119.075 -0.177 RESID 27 (D): HA 4.338 4.338 4.220 0.118 RESID 27 (D): C 178.535 178.535 178.072 0.463 RESID 27 (D): CA 57.864 57.864 57.800 0.064 RESID 27 (D): CB 40.797 40.797 40.745 0.052 RESID 27 (D): H 8.135 8.135 8.574 -0.439 RESID 28 (E): N 121.020 121.020 120.452 0.568 RESID 28 (E): HA 4.101 4.101 4.079 0.022 RESID 28 (E): C 178.394 178.394 178.576 -0.182 RESID 28 (E): CA 59.450 59.450 59.182 0.268 RESID 28 (E): CB 29.231 29.231 29.511 -0.280 RESID 28 (E): H 7.655 7.655 7.876 -0.221 RESID 29 (F): N 121.567 121.567 120.725 0.842 RESID 29 (F): HA 3.765 3.765 4.050 -0.285 RESID 29 (F): C 176.169 176.169 177.120 -0.951 RESID 29 (F): CA 61.371 61.371 60.353 1.018 RESID 29 (F): CB 37.588 37.588 38.368 -0.780 RESID 29 (F): H 8.471 8.471 8.331 0.140 RESID 30 (K): N 118.916 118.916 119.546 -0.630 RESID 30 (K): HA 3.137 3.137 3.308 -0.171 RESID 30 (K): C 179.445 179.445 178.717 0.728 RESID 30 (K): CA 60.346 60.346 59.986 0.360 RESID 30 (K): CB 31.992 31.992 31.879 0.113 RESID 30 (K): H 8.287 8.287 8.167 0.120 RESID 31 (K): N 120.113 120.113 119.145 0.968 RESID 31 (K): HA 4.018 4.018 3.900 0.118 RESID 31 (K): C 179.918 179.918 179.379 0.539 RESID 31 (K): CA 59.700 59.700 59.751 -0.051 RESID 31 (K): CB 32.300 32.300 32.219 0.080 RESID 31 (K): H 7.690 7.690 8.016 -0.326 RESID 32 (R): N 121.200 121.200 118.464 2.736 RESID 32 (R): HA 3.893 3.893 3.887 0.006 RESID 32 (R): C 178.990 178.990 178.969 0.021 RESID 32 (R): CA 59.452 59.452 59.221 0.231 RESID 32 (R): CB 31.284 31.284 30.073 1.211 RESID 32 (R): H 8.299 8.299 8.395 -0.096 RESID 33 (R): N 120.223 120.223 120.668 -0.445 RESID 33 (R): HA 3.698 3.698 4.038 -0.340 RESID 33 (R): C 178.697 178.697 177.857 0.840 RESID 33 (R): CA 59.607 59.607 59.258 0.349 RESID 33 (R): CB 29.570 29.570 29.839 -0.269 RESID 33 (R): H 8.704 8.704 8.390 0.314 RESID 34 (E): N 119.860 119.860 119.146 0.714 RESID 34 (E): HA 4.046 4.046 3.980 0.066 RESID 34 (E): C 179.850 179.850 179.223 0.627 RESID 34 (E): CA 59.210 59.210 59.343 -0.133 RESID 34 (E): CB 29.380 29.380 29.309 0.071 RESID 34 (E): H 7.941 7.941 8.598 -0.657 RESID 35 (S): N 115.261 115.261 115.927 -0.666 RESID 35 (S): HA 4.378 4.378 4.221 0.157 RESID 35 (S): C 175.339 175.339 176.069 -0.730 RESID 35 (S): CA 60.068 60.068 60.690 -0.622 RESID 35 (S): CB 63.321 63.321 63.211 0.111 RESID 35 (S): H 7.813 7.813 8.014 -0.201 RESID 36 (R): N 119.557 119.557 119.715 -0.158 RESID 36 (R): HA 4.439 4.439 4.482 -0.043 RESID 36 (R): C 177.524 177.524 175.775 1.749 RESID 36 (R): CA 55.794 55.794 54.636 1.158 RESID 36 (R): CB 30.276 30.276 30.159 0.117 RESID 36 (R): H 7.459 7.459 7.345 0.114 RESID 37 (G): N 109.722 109.722 106.790 2.932 RESID 37 (G): C 175.117 175.117 175.317 -0.200 RESID 37 (G): CA 46.691 46.691 45.587 1.104 RESID 37 (G): H 7.981 7.981 8.030 -0.049 RESID 38 (G): N 104.904 104.904 106.573 -1.669 RESID 38 (G): C 174.489 174.489 175.073 -0.584 RESID 38 (G): CA 45.012 45.012 44.890 0.122 RESID 38 (G): H 8.271 8.271 8.682 -0.411 RESID 39 (K): N 122.169 122.169 123.328 -1.159 RESID 39 (K): HA 4.515 4.515 4.412 0.103 RESID 39 (K): C 174.995 174.995 175.097 -0.102 RESID 39 (K): CA 55.622 55.622 55.892 -0.270 RESID 39 (K): CB 30.846 30.846 31.641 -0.795 RESID 39 (K): H 7.471 7.471 7.661 -0.190 RESID 40 (Y): N 123.749 123.749 123.271 0.478 RESID 40 (Y): HA 4.893 4.893 4.720 0.173 RESID 40 (Y): C 173.883 173.883 173.969 -0.086 RESID 40 (Y): CA 58.629 58.629 57.132 1.498 RESID 40 (Y): CB 40.871 40.871 41.128 -0.257 RESID 40 (Y): H 7.687 7.687 8.187 -0.500 RESID 41 (S): N 124.561 124.561 122.999 1.562 RESID 41 (S): HA 5.061 5.061 4.744 0.317 RESID 41 (S): C 175.258 175.258 174.968 0.290 RESID 41 (S): CA 56.913 56.913 57.253 -0.340 RESID 41 (S): CB 67.136 67.136 64.278 2.858 RESID 41 (S): H 9.246 9.246 8.126 1.120 RESID 42 (I): N 122.298 122.298 121.986 0.312 RESID 42 (I): HA 3.384 3.384 2.994 0.390 RESID 42 (I): C 176.573 176.573 176.731 -0.158 RESID 42 (I): CA 63.317 63.317 64.241 -0.924 RESID 42 (I): CB 37.290 37.290 38.035 -0.745 RESID 42 (I): H 8.848 8.848 8.919 -0.071 RESID 43 (D): N 118.987 118.987 120.383 -1.396 RESID 43 (D): HA 4.317 4.317 4.236 0.081 RESID 43 (D): C 178.940 178.940 177.900 1.040 RESID 43 (D): CA 57.809 57.809 59.306 -1.496 RESID 43 (D): CB 40.722 40.722 39.815 0.907 RESID 43 (D): H 7.673 7.673 8.587 -0.914 RESID 44 (D): N 121.961 121.961 119.231 2.730 RESID 44 (D): HA 4.259 4.259 4.369 -0.110 RESID 44 (D): C 177.564 177.564 177.938 -0.374 RESID 44 (D): CA 57.624 57.624 57.267 0.356 RESID 44 (D): CB 41.244 41.244 40.243 1.001 RESID 44 (D): H 7.610 7.610 8.365 -0.755 RESID 45 (Y): N 121.352 121.352 121.488 -0.136 RESID 45 (Y): HA 4.676 4.676 4.470 0.206 RESID 45 (Y): C 177.362 177.362 177.175 0.187 RESID 45 (Y): CA 60.703 60.703 61.028 -0.325 RESID 45 (Y): CB 38.747 38.747 38.822 -0.075 RESID 45 (Y): H 7.750 7.750 7.288 0.462 RESID 46 (L): N 118.650 118.650 119.558 -0.908 RESID 46 (L): HA 3.697 3.697 3.729 -0.032 RESID 46 (L): C 179.850 179.850 179.091 0.759 RESID 46 (L): CA 57.807 57.807 57.486 0.321 RESID 46 (L): CB 41.205 41.205 41.397 -0.191 RESID 46 (L): H 8.544 8.544 8.759 -0.215 RESID 47 (A): N 121.991 121.991 121.444 0.547 RESID 47 (A): HA 4.190 4.190 3.965 0.225 RESID 47 (A): C 180.457 180.457 179.308 1.149 RESID 47 (A): CA 55.048 55.048 55.103 -0.055 RESID 47 (A): CB 18.337 18.337 18.126 0.211 RESID 47 (A): H 7.716 7.716 8.258 -0.542 RESID 48 (D): N 120.788 120.788 118.587 2.201 RESID 48 (D): HA 4.505 4.505 4.386 0.119 RESID 48 (D): C 178.596 178.596 178.110 0.486 RESID 48 (D): CA 57.361 57.361 56.759 0.602 RESID 48 (D): CB 40.076 40.076 41.162 -1.086 RESID 48 (D): H 8.316 8.316 7.567 0.749 RESID 49 (R): N 120.274 120.274 120.243 0.031 RESID 49 (R): HA 3.952 3.952 3.907 0.045 RESID 49 (R): C 178.454 178.454 178.264 0.190 RESID 49 (R): CA 58.133 58.133 58.965 -0.832 RESID 49 (R): CB 29.231 29.231 29.918 -0.687 RESID 49 (R): H 8.459 8.459 8.198 0.261 RESID 50 (E): N 118.834 118.834 116.818 2.016 RESID 50 (E): HA 4.101 4.101 4.186 -0.085 RESID 50 (E): C 178.353 178.353 178.587 -0.234 RESID 50 (E): CA 58.928 58.928 59.065 -0.137 RESID 50 (E): CB 29.530 29.530 29.104 0.426 RESID 50 (E): H 7.734 7.734 7.883 -0.149 RESID 51 (R): N 119.239 119.239 117.690 1.549 RESID 51 (R): HA 4.240 4.240 4.251 -0.011 RESID 51 (R): C 178.370 178.370 178.496 -0.126 RESID 51 (R): CA 58.105 58.105 58.228 -0.123 RESID 51 (R): CB 30.649 30.649 30.809 -0.161 RESID 51 (R): H 7.694 7.694 7.458 0.236 RESID 52 (E): N 119.667 119.667 120.065 -0.398 RESID 52 (E): HA 4.099 4.099 3.886 0.213 RESID 52 (E): C 178.370 178.370 178.765 -0.395 RESID 52 (E): CA 58.538 58.538 59.604 -1.066 RESID 52 (E): CB 29.661 29.661 29.300 0.361 RESID 52 (E): H 8.299 8.299 8.393 -0.094 RESID 53 (E): N 119.152 119.152 116.581 2.571 RESID 53 (E): HA 4.210 4.210 3.982 0.228 RESID 53 (E): C 177.740 177.740 178.876 -1.136 RESID 53 (E): CA 58.172 58.172 58.984 -0.812 RESID 53 (E): CB 29.530 29.530 29.133 0.397 RESID 53 (E): H 8.098 8.098 8.018 0.080 RESID 54 (E): N 120.097 120.097 116.433 3.664 RESID 54 (E): HA 4.212 4.212 4.242 -0.030 RESID 54 (E): C 177.443 177.443 177.013 0.430 RESID 54 (E): CA 58.081 58.081 57.126 0.956 RESID 54 (E): CB 29.788 29.788 29.849 -0.061 RESID 54 (E): H 7.968 7.968 7.763 0.205 RESID 55 (L): N 120.563 120.563 118.973 1.590 RESID 55 (L): HA 4.288 4.288 4.291 -0.003 RESID 55 (L): C 177.735 177.735 177.868 -0.133 RESID 55 (L): CA 56.070 56.070 55.088 0.982 RESID 55 (L): CB 42.062 42.062 42.225 -0.163 RESID 55 (L): H 7.905 7.905 7.169 0.736 RESID 56 (L): N 121.250 121.250 117.806 3.444 RESID 56 (L): HA 4.312 4.312 4.087 0.225 RESID 56 (L): C 177.726 177.726 177.397 0.329 RESID 56 (L): CA 55.979 55.979 56.798 -0.819 RESID 56 (L): CB 42.635 42.635 42.253 0.382 RESID 56 (L): H 7.859 7.859 7.614 0.245 RESID 57 (E): N 120.632 120.632 117.468 3.164 RESID 57 (E): HA 4.283 4.283 4.439 -0.156 RESID 57 (E): C 176.553 176.553 175.365 1.188 RESID 57 (E): CA 57.076 57.076 55.444 1.632 RESID 57 (E): CB 30.052 30.052 30.886 -0.834 RESID 57 (E): H 8.153 8.153 8.118 0.035 RESID 58 (R): N 121.282 121.282 121.518 -0.236 RESID 58 (R): HA 4.372 4.372 4.452 -0.080 RESID 58 (R): C 176.169 176.169 175.429 0.740 RESID 58 (R): CA 56.344 56.344 55.169 1.175 RESID 58 (R): CB 31.102 31.102 32.238 -1.136 RESID 58 (R): H 8.146 8.146 8.388 -0.242 RESID 59 (D): N 121.619 121.619 126.021 -4.402 RESID 59 (D): HA 4.639 4.639 3.607 1.032 RESID 59 (D): C 176.553 176.553 176.535 0.018 RESID 59 (D): CA 54.768 54.768 56.937 -2.169 RESID 59 (D): CB 41.256 41.256 40.421 0.835 RESID 59 (D): H 8.386 8.386 8.869 -0.483 RESID 60 (E): N 121.214 121.214 118.848 2.366 RESID 60 (E): HA 4.273 4.273 4.041 0.232 RESID 60 (E): C 176.876 176.876 177.663 -0.787 RESID 60 (E): CA 57.361 57.361 58.107 -0.746 RESID 60 (E): CB 30.425 30.425 29.248 1.177 RESID 60 (E): H 8.372 8.372 8.253 0.119 RESID 61 (E): N 121.077 121.077 117.922 3.155 RESID 61 (E): HA 4.210 4.210 4.178 0.032 RESID 61 (E): C 176.832 176.832 175.697 1.135 RESID 61 (E): CA 57.734 57.734 56.358 1.376 RESID 61 (E): CB 30.425 30.425 30.364 0.061 RESID 61 (E): H 8.384 8.384 7.504 0.880 RESID 62 (E): N 121.155 121.155 117.149 4.006 RESID 62 (E): HA 4.249 4.249 3.786 0.463 RESID 62 (E): C 176.432 176.432 175.413 1.019 RESID 62 (E): CA 57.137 57.137 57.026 0.111 RESID 62 (E): CB 30.425 30.425 29.622 0.803 RESID 62 (E): H 8.300 8.300 7.195 1.105 RESID 63 (A): N 124.607 124.607 119.823 4.784 RESID 63 (A): HA 4.293 4.293 3.826 0.467 RESID 63 (A): C 177.483 177.483 176.494 0.989 RESID 63 (A): CA 52.915 52.915 54.031 -1.116 RESID 63 (A): CB 19.070 19.070 18.085 0.985 RESID 63 (A): H 8.178 8.178 9.383 -1.205 RESID 64 (I): N 118.941 118.941 116.493 2.448 RESID 64 (I): HA 4.076 4.076 4.023 0.053 RESID 64 (I): C 176.047 176.047 176.188 -0.141 RESID 64 (I): CA 61.342 61.342 61.386 -0.044 RESID 64 (I): CB 38.700 38.700 38.801 -0.101 RESID 64 (I): H 7.872 7.872 8.096 -0.224 RESID 65 (F): N 122.809 122.809 118.483 4.326 RESID 65 (F): HA 4.615 4.615 4.535 0.080 RESID 65 (F): C 176.270 176.270 176.840 -0.570 RESID 65 (F): CA 57.807 57.807 55.708 2.099 RESID 65 (F): CB 39.827 39.827 39.028 0.799 RESID 65 (F): H 8.188 8.188 7.580 0.608 RESID 66 (G): N 110.278 110.278 107.207 3.071 RESID 66 (G): C 173.802 173.802 173.232 0.570 RESID 66 (G): CA 45.391 45.391 44.714 0.677 RESID 66 (G): H 8.213 8.213 8.819 -0.606 RESID 67 (D): N 120.510 120.510 119.403 1.107 RESID 67 (D): HA 4.599 4.599 4.585 0.014 RESID 67 (D): C 176.897 176.897 175.084 1.813 RESID 67 (D): CA 54.425 54.425 53.760 0.665 RESID 67 (D): CB 41.265 41.265 41.967 -0.702 RESID 67 (D): H 8.254 8.254 7.322 0.932 RESID 68 (G): N 108.789 108.789 112.581 -3.792 RESID 68 (G): C 174.307 174.307 173.365 0.942 RESID 68 (G): CA 46.020 46.020 44.591 1.429 RESID 68 (G): H 8.342 8.342 8.172 0.170 RESID 69 (F): N 119.903 119.903 116.464 3.439 RESID 69 (F): HA 4.599 4.599 4.948 -0.349 RESID 69 (F): C 176.432 176.432 173.578 2.854 RESID 69 (F): CA 58.146 58.146 54.496 3.650 RESID 69 (F): CB 39.339 39.339 39.956 -0.617 RESID 69 (F): H 8.178 8.178 7.016 1.162 RESID 70 (G): N 110.089 110.089 110.129 -0.040 RESID 70 (G): C 174.227 174.227 175.220 -0.993 RESID 70 (G): CA 45.628 45.628 44.870 0.758 RESID 70 (G): H 8.382 8.382 9.730 -1.348 RESID 71 (L): N 121.600 121.600 121.981 -0.381 RESID 71 (L): HA 4.290 4.290 4.128 0.162 RESID 71 (L): C 177.645 177.645 177.982 -0.337 RESID 71 (L): CA 55.500 55.500 57.382 -1.882 RESID 71 (L): CB 42.400 42.400 42.191 0.209 RESID 71 (L): H 8.069 8.069 8.128 -0.059 RESID 72 (K): N 121.214 121.214 118.089 3.125 RESID 72 (K): HA 4.283 4.283 4.497 -0.214 RESID 72 (K): C 176.553 176.553 175.406 1.147 RESID 72 (K): CA 56.594 56.594 55.328 1.266 RESID 72 (K): CB 32.765 32.765 30.759 2.006 RESID 72 (K): H 8.372 8.372 8.463 -0.091 RESID 73 (A): N 124.187 124.187 126.279 -2.092 RESID 73 (A): HA 4.347 4.347 4.502 -0.155 RESID 73 (A): C 178.009 178.009 176.900 1.109 RESID 73 (A): CA 52.597 52.597 51.522 1.075 RESID 73 (A): CB 19.239 19.239 17.958 1.281 RESID 73 (A): H 8.188 8.188 8.306 -0.118 RESID 74 (T): N 112.973 112.973 118.500 -5.527 RESID 74 (T): HA 4.339 4.339 4.232 0.107 RESID 74 (T): C 174.753 174.753 174.487 0.266 RESID 74 (T): CA 62.046 62.046 62.951 -0.905 RESID 74 (T): CB 69.779 69.779 69.169 0.610 RESID 74 (T): H 8.054 8.054 8.088 -0.034 RESID 75 (R): N 123.112 123.112 127.696 -4.584 RESID 75 (R): HA 4.371 4.371 4.294 0.077 RESID 75 (R): C 176.411 176.411 176.549 -0.138 RESID 75 (R): CA 56.801 56.801 55.296 1.505 RESID 75 (R): CB 30.798 30.798 29.284 1.514 RESID 75 (R): H 8.296 8.296 8.712 -0.416 RESID 76 (R): N 121.977 121.977 124.832 -2.855 RESID 76 (R): HA 4.362 4.362 4.381 -0.019 RESID 76 (R): C 176.411 176.411 175.963 0.448 RESID 76 (R): CA 56.689 56.689 56.165 0.524 RESID 76 (R): CB 30.873 30.873 29.638 1.235 RESID 76 (R): H 8.360 8.360 8.259 0.101 RESID 77 (S): N 116.981 116.981 114.308 2.673 RESID 77 (S): HA 4.483 4.483 4.226 0.257 RESID 77 (S): C 174.672 174.672 175.403 -0.731 RESID 77 (S): CA 58.497 58.497 59.608 -1.111 RESID 77 (S): CB 63.839 63.839 63.276 0.563 RESID 77 (S): H 8.325 8.325 7.977 0.348 RESID 78 (R): N 123.324 123.324 119.472 3.852 RESID 78 (R): HA 4.377 4.377 3.890 0.487 RESID 78 (R): C 176.492 176.492 176.945 -0.453 RESID 78 (R): CA 56.619 56.619 58.911 -2.292 RESID 78 (R): CB 30.873 30.873 28.397 2.476 RESID 78 (R): H 8.421 8.421 8.471 -0.050 RESID 79 (K): N 122.352 122.352 119.870 2.482 RESID 79 (K): HA 4.266 4.266 4.302 -0.036 RESID 79 (K): C 176.472 176.472 177.615 -1.143 RESID 79 (K): CA 57.076 57.076 57.347 -0.271 RESID 79 (K): CB 33.186 33.186 32.930 0.256 RESID 79 (K): H 8.300 8.300 8.257 0.043 RESID 80 (A): N 124.816 124.816 123.430 1.386 RESID 80 (A): HA 4.308 4.308 4.393 -0.085 RESID 80 (A): C 177.787 177.787 176.791 0.996 RESID 80 (A): CA 52.597 52.597 51.960 0.637 RESID 80 (A): CB 19.180 19.180 17.079 2.101 RESID 80 (A): H 8.269 8.269 7.805 0.464 RESID 81 (E): N 120.243 120.243 118.116 2.127 RESID 81 (E): HA 4.278 4.278 4.410 -0.132 RESID 81 (E): C 176.614 176.614 177.390 -0.776 RESID 81 (E): CA 56.893 56.893 56.556 0.337 RESID 81 (E): CB 30.374 30.374 29.545 0.829 RESID 81 (E): H 8.283 8.283 7.833 0.450 RESID 82 (R): N 121.743 121.743 121.181 0.562 RESID 82 (R): HA 4.378 4.378 4.138 0.240 RESID 82 (R): C 175.946 175.946 177.108 -1.162 RESID 82 (R): CA 56.047 56.047 58.146 -2.099 RESID 82 (R): CB 30.757 30.757 30.468 0.288 RESID 82 (R): H 8.256 8.256 8.343 -0.087 RESID 83 (A): N 125.049 125.049 120.073 4.976 RESID 83 (A): HA 4.313 4.313 4.025 0.288 RESID 83 (A): C 177.322 177.322 177.270 0.052 RESID 83 (A): CA 52.872 52.872 54.031 -1.159 RESID 83 (A): CB 19.239 19.239 17.564 1.675 RESID 83 (A): H 8.241 8.241 8.364 -0.123 RESID 84 (K): N 121.088 121.088 119.401 1.687 RESID 84 (K): HA 4.286 4.286 4.462 -0.176 RESID 84 (K): C 175.460 175.460 174.933 0.527 RESID 84 (K): CA 56.316 56.316 55.887 0.429 RESID 84 (K): CB 32.923 32.923 34.616 -1.693 RESID 84 (K): H 8.186 8.186 8.171 0.015 N HA C CA CB H RESID 13 (P): ----- 0.000 -0.187 0.721 -0.218 ----- RESID 14 (G): 2.826 ----- -1.050 0.199 ----- 0.089 RESID 15 (V): 3.893 -0.139 0.488 0.095 0.240 0.381 RESID 16 (F): 2.652 -0.108 2.492 0.880 -0.758 0.684 RESID 17 (R): -4.740 -0.227 0.491 2.052 1.395 -0.217 RESID 18 (T): -2.302 0.490 -1.395 -1.093 0.292 -0.097 RESID 19 (R): 0.908 0.386 0.210 -1.821 1.290 -0.176 RESID 20 (G): 2.535 ----- 0.866 0.263 ----- -0.044 RESID 21 (L): -2.040 0.337 1.288 -0.525 0.934 0.344 RESID 22 (T): -3.175 0.189 0.082 0.458 0.735 1.071 RESID 23 (D): 0.771 0.141 0.533 0.171 -0.853 0.159 RESID 24 (E): 1.251 0.045 0.577 0.387 0.100 -0.042 RESID 25 (E): 0.422 -0.080 -0.707 0.231 1.268 0.133 RESID 26 (Y): -0.318 0.029 -0.244 0.447 -0.821 0.119 RESID 27 (D): -0.177 0.118 0.463 0.064 0.052 -0.439 RESID 28 (E): 0.568 0.022 -0.182 0.268 -0.280 -0.221 RESID 29 (F): 0.842 -0.285 -0.951 1.018 -0.780 0.140 RESID 30 (K): -0.630 -0.171 0.728 0.360 0.113 0.120 RESID 31 (K): 0.968 0.118 0.539 -0.051 0.080 -0.326 RESID 32 (R): 2.736 0.006 0.021 0.231 1.211 -0.096 RESID 33 (R): -0.445 -0.340 0.840 0.349 -0.269 0.314 RESID 34 (E): 0.714 0.066 0.627 -0.133 0.071 -0.657 RESID 35 (S): -0.666 0.157 -0.730 -0.622 0.111 -0.201 RESID 36 (R): -0.158 -0.043 1.749 1.158 0.117 0.114 RESID 37 (G): 2.932 ----- -0.200 1.104 ----- -0.049 RESID 38 (G): -1.669 ----- -0.584 0.122 ----- -0.411 RESID 39 (K): -1.159 0.103 -0.102 -0.270 -0.795 -0.190 RESID 40 (Y): 0.478 0.173 -0.086 1.498 -0.257 -0.500 RESID 41 (S): 1.562 0.317 0.290 -0.340 2.858 1.120 RESID 42 (I): 0.312 0.390 -0.158 -0.924 -0.745 -0.071 RESID 43 (D): -1.396 0.081 1.040 -1.496 0.907 -0.914 RESID 44 (D): 2.730 -0.110 -0.374 0.356 1.001 -0.755 RESID 45 (Y): -0.136 0.206 0.187 -0.325 -0.075 0.462 RESID 46 (L): -0.908 -0.032 0.759 0.321 -0.191 -0.215 RESID 47 (A): 0.547 0.225 1.149 -0.055 0.211 -0.542 RESID 48 (D): 2.201 0.119 0.486 0.602 -1.086 0.749 RESID 49 (R): 0.031 0.045 0.190 -0.832 -0.687 0.261 RESID 50 (E): 2.016 -0.085 -0.234 -0.137 0.426 -0.149 RESID 51 (R): 1.549 -0.011 -0.126 -0.123 -0.161 0.236 RESID 52 (E): -0.398 0.213 -0.395 -1.066 0.361 -0.094 RESID 53 (E): 2.571 0.228 -1.136 -0.812 0.397 0.080 RESID 54 (E): 3.664 -0.030 0.430 0.956 -0.061 0.205 RESID 55 (L): 1.590 -0.003 -0.133 0.982 -0.163 0.736 RESID 56 (L): 3.444 0.225 0.329 -0.819 0.382 0.245 RESID 57 (E): 3.164 -0.156 1.188 1.632 -0.834 0.035 RESID 58 (R): -0.236 -0.080 0.740 1.175 -1.136 -0.242 RESID 59 (D): -4.402 1.032 0.018 -2.169 0.835 -0.483 RESID 60 (E): 2.366 0.232 -0.787 -0.746 1.177 0.119 RESID 61 (E): 3.155 0.032 1.135 1.376 0.061 0.880 RESID 62 (E): 4.006 0.463 1.019 0.111 0.803 1.105 RESID 63 (A): 4.784 0.467 0.989 -1.116 0.985 -1.205 RESID 64 (I): 2.448 0.053 -0.141 -0.044 -0.101 -0.224 RESID 65 (F): 4.326 0.080 -0.570 2.099 0.799 0.608 RESID 66 (G): 3.071 ----- 0.570 0.677 ----- -0.606 RESID 67 (D): 1.107 0.014 1.813 0.665 -0.702 0.932 RESID 68 (G): -3.792 ----- 0.942 1.429 ----- 0.170 RESID 69 (F): 3.439 -0.349 2.854 3.650 -0.617 1.162 RESID 70 (G): -0.040 ----- -0.993 0.758 ----- -1.348 RESID 71 (L): -0.381 0.162 -0.337 -1.882 0.209 -0.059 RESID 72 (K): 3.125 -0.214 1.147 1.266 2.006 -0.091 RESID 73 (A): -2.092 -0.155 1.109 1.075 1.281 -0.118 RESID 74 (T): -5.527 0.107 0.266 -0.905 0.610 -0.034 RESID 75 (R): -4.584 0.077 -0.138 1.505 1.514 -0.416 RESID 76 (R): -2.855 -0.019 0.448 0.524 1.235 0.101 RESID 77 (S): 2.673 0.257 -0.731 -1.111 0.563 0.348 RESID 78 (R): 3.852 0.487 -0.453 -2.292 2.476 -0.050 RESID 79 (K): 2.482 -0.036 -1.143 -0.271 0.256 0.043 RESID 80 (A): 1.386 -0.085 0.996 0.637 2.101 0.464 RESID 81 (E): 2.127 -0.132 -0.776 0.337 0.829 0.450 RESID 82 (R): 0.562 0.240 -1.162 -2.099 0.288 -0.087 RESID 83 (A): 4.976 0.288 0.052 -1.159 1.675 -0.123 RESID 84 (K): 1.687 -0.176 0.527 0.429 -1.693 0.015 DATA CS_STAT_INFO N RMS: 2.503 ppm Count: 72 Average Difference: -0.766 +/- 2.400 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 80 Average Difference: -0.093 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.863 ppm Count: 73 Average Difference: -0.217 +/- 0.841 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 73 Average Difference: -0.118 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 0.950 ppm Count: 66 Average Difference: -0.309 +/- 0.905 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 72 Average Difference: -0.033 +/- 0.496 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 12 (R): N 121.400 121.400 121.589 -0.189 RESID 12 (R): HA 4.640 4.640 4.632 0.008 RESID 12 (R): C 174.242 174.242 174.317 -0.075 RESID 12 (R): CA 53.900 53.900 54.992 -1.092 RESID 12 (R): CB 30.400 30.400 30.690 -0.290 RESID 12 (R): H 8.140 8.140 8.283 -0.143 RESID 13 (P): HA 4.457 4.457 4.384 0.073 RESID 13 (P): C 177.524 177.524 177.168 0.356 RESID 13 (P): CA 63.259 63.259 62.789 0.470 RESID 13 (P): CB 32.067 32.067 32.104 -0.037 RESID 14 (G): N 109.192 109.192 107.652 1.540 RESID 14 (G): C 174.227 174.227 175.811 -1.584 RESID 14 (G): CA 45.497 45.497 45.087 0.410 RESID 14 (G): H 8.467 8.467 8.369 0.098 RESID 15 (V): N 119.157 119.157 116.089 3.068 RESID 15 (V): HA 4.081 4.081 3.989 0.092 RESID 15 (V): C 175.986 175.986 175.397 0.589 RESID 15 (V): CA 62.529 62.529 63.512 -0.983 RESID 15 (V): CB 32.491 32.491 31.869 0.622 RESID 15 (V): H 7.837 7.837 7.998 -0.161 RESID 16 (F): N 123.110 123.110 119.943 3.167 RESID 16 (F): HA 4.614 4.614 4.724 -0.110 RESID 16 (F): C 175.804 175.804 175.318 0.486 RESID 16 (F): CA 58.398 58.398 57.057 1.341 RESID 16 (F): CB 39.475 39.475 40.591 -1.116 RESID 16 (F): H 8.265 8.265 7.705 0.560 RESID 17 (R): N 122.074 122.074 129.290 -7.216 RESID 17 (R): HA 4.323 4.323 4.512 -0.189 RESID 17 (R): C 176.452 176.452 175.956 0.496 RESID 17 (R): CA 56.710 56.710 56.026 0.684 RESID 17 (R): CB 30.937 30.937 28.300 2.637 RESID 17 (R): H 8.155 8.155 8.765 -0.610 RESID 18 (T): N 114.223 114.223 110.027 4.196 RESID 18 (T): HA 4.231 4.231 4.460 -0.229 RESID 18 (T): C 174.348 174.348 174.579 -0.231 RESID 18 (T): CA 62.410 62.410 61.265 1.145 RESID 18 (T): CB 69.509 69.509 71.008 -1.499 RESID 18 (T): H 8.015 8.015 8.435 -0.420 RESID 19 (R): N 120.957 120.957 122.791 -1.834 RESID 19 (R): HA 4.323 4.323 3.980 0.343 RESID 19 (R): C 175.986 175.986 176.028 -0.042 RESID 19 (R): CA 56.093 56.093 56.559 -0.466 RESID 19 (R): CB 30.480 30.480 29.053 1.427 RESID 19 (R): H 8.080 8.080 8.099 -0.019 RESID 20 (G): N 107.963 107.963 106.018 1.945 RESID 20 (G): C 173.802 173.802 173.917 -0.115 RESID 20 (G): CA 45.273 45.273 45.193 0.080 RESID 20 (G): H 8.241 8.241 8.355 -0.114 RESID 21 (L): N 121.181 121.181 121.397 -0.216 RESID 21 (L): HA 4.770 4.770 4.385 0.385 RESID 21 (L): C 178.414 178.414 177.336 1.078 RESID 21 (L): CA 54.677 54.677 55.224 -0.547 RESID 21 (L): CB 43.142 43.142 42.966 0.176 RESID 21 (L): H 7.967 7.967 7.879 0.088 RESID 22 (T): N 114.494 114.494 116.430 -1.936 RESID 22 (T): HA 4.558 4.558 4.412 0.146 RESID 22 (T): C 175.359 175.359 175.096 0.263 RESID 22 (T): CA 61.316 61.316 60.656 0.660 RESID 22 (T): CB 71.015 71.015 70.240 0.775 RESID 22 (T): H 9.075 9.075 8.215 0.860 RESID 23 (D): N 121.204 121.204 120.781 0.423 RESID 23 (D): HA 4.485 4.485 4.339 0.146 RESID 23 (D): C 178.697 178.697 178.248 0.449 RESID 23 (D): CA 58.315 58.315 58.590 -0.275 RESID 23 (D): CB 39.931 39.931 40.614 -0.683 RESID 23 (D): H 8.943 8.943 8.827 0.116 RESID 24 (E): N 119.241 119.241 118.669 0.572 RESID 24 (E): HA 4.199 4.199 4.151 0.048 RESID 24 (E): C 179.911 179.911 179.163 0.748 RESID 24 (E): CA 59.973 59.973 59.373 0.600 RESID 24 (E): CB 29.306 29.306 29.070 0.236 RESID 24 (E): H 8.741 8.741 8.732 0.009 RESID 25 (E): N 121.151 121.151 120.872 0.279 RESID 25 (E): HA 4.200 4.200 4.233 -0.033 RESID 25 (E): C 178.394 178.394 179.145 -0.751 RESID 25 (E): CA 59.178 59.178 59.070 0.108 RESID 25 (E): CB 30.873 30.873 29.537 1.336 RESID 25 (E): H 7.801 7.801 7.644 0.157 RESID 26 (Y): N 120.692 120.692 120.556 0.136 RESID 26 (Y): HA 4.184 4.184 4.117 0.067 RESID 26 (Y): C 177.483 177.483 177.743 -0.260 RESID 26 (Y): CA 61.924 61.924 61.493 0.431 RESID 26 (Y): CB 37.837 37.837 38.593 -0.756 RESID 26 (Y): H 8.897 8.897 8.772 0.125 RESID 27 (D): N 118.898 118.898 119.342 -0.444 RESID 27 (D): HA 4.338 4.338 4.266 0.072 RESID 27 (D): C 178.535 178.535 178.234 0.301 RESID 27 (D): CA 57.864 57.864 57.900 -0.036 RESID 27 (D): CB 40.797 40.797 40.783 0.014 RESID 27 (D): H 8.135 8.135 8.201 -0.066 RESID 28 (E): N 121.020 121.020 120.971 0.049 RESID 28 (E): HA 4.101 4.101 4.061 0.040 RESID 28 (E): C 178.394 178.394 178.576 -0.182 RESID 28 (E): CA 59.450 59.450 59.135 0.315 RESID 28 (E): CB 29.231 29.231 29.441 -0.209 RESID 28 (E): H 7.655 7.655 8.217 -0.562 RESID 29 (F): N 121.567 121.567 120.854 0.713 RESID 29 (F): HA 3.765 3.765 3.979 -0.214 RESID 29 (F): C 176.169 176.169 177.069 -0.900 RESID 29 (F): CA 61.371 61.371 60.458 0.913 RESID 29 (F): CB 37.588 37.588 38.375 -0.787 RESID 29 (F): H 8.471 8.471 8.401 0.070 RESID 30 (K): N 118.916 118.916 119.505 -0.589 RESID 30 (K): HA 3.137 3.137 3.291 -0.154 RESID 30 (K): C 179.445 179.445 178.559 0.886 RESID 30 (K): CA 60.346 60.346 59.788 0.558 RESID 30 (K): CB 31.992 31.992 31.825 0.167 RESID 30 (K): H 8.287 8.287 8.248 0.039 RESID 31 (K): N 120.113 120.113 119.828 0.285 RESID 31 (K): HA 4.018 4.018 3.847 0.171 RESID 31 (K): C 179.918 179.918 179.091 0.827 RESID 31 (K): CA 59.700 59.700 59.563 0.137 RESID 31 (K): CB 32.300 32.300 32.295 0.005 RESID 31 (K): H 7.690 7.690 8.373 -0.682 RESID 32 (R): N 121.200 121.200 117.429 3.771 RESID 32 (R): HA 3.893 3.893 3.870 0.023 RESID 32 (R): C 178.990 178.990 178.812 0.178 RESID 32 (R): CA 59.452 59.452 59.283 0.169 RESID 32 (R): CB 31.284 31.284 30.191 1.093 RESID 32 (R): H 8.299 8.299 8.304 -0.005 RESID 33 (R): N 120.223 120.223 120.751 -0.528 RESID 33 (R): HA 3.698 3.698 4.005 -0.307 RESID 33 (R): C 178.697 178.697 177.842 0.855 RESID 33 (R): CA 59.607 59.607 59.257 0.350 RESID 33 (R): CB 29.570 29.570 29.836 -0.266 RESID 33 (R): H 8.704 8.704 8.382 0.322 RESID 34 (E): N 119.860 119.860 119.304 0.556 RESID 34 (E): HA 4.046 4.046 3.984 0.062 RESID 34 (E): C 179.850 179.850 179.275 0.575 RESID 34 (E): CA 59.210 59.210 59.365 -0.156 RESID 34 (E): CB 29.380 29.380 29.280 0.100 RESID 34 (E): H 7.941 7.941 8.619 -0.678 RESID 35 (S): N 115.261 115.261 115.459 -0.198 RESID 35 (S): HA 4.378 4.378 4.265 0.113 RESID 35 (S): C 175.339 175.339 175.551 -0.212 RESID 35 (S): CA 60.068 60.068 60.373 -0.305 RESID 35 (S): CB 63.321 63.321 63.142 0.180 RESID 35 (S): H 7.813 7.813 7.680 0.133 RESID 36 (R): N 119.557 119.557 119.727 -0.170 RESID 36 (R): HA 4.439 4.439 4.485 -0.046 RESID 36 (R): C 177.524 177.524 175.826 1.698 RESID 36 (R): CA 55.794 55.794 54.666 1.128 RESID 36 (R): CB 30.276 30.276 30.386 -0.110 RESID 36 (R): H 7.459 7.459 7.130 0.329 RESID 37 (G): N 109.722 109.722 106.961 2.761 RESID 37 (G): C 175.117 175.117 175.317 -0.200 RESID 37 (G): CA 46.691 46.691 45.529 1.162 RESID 37 (G): H 7.981 7.981 7.952 0.029 RESID 38 (G): N 104.904 104.904 106.395 -1.491 RESID 38 (G): C 174.489 174.489 174.967 -0.478 RESID 38 (G): CA 45.012 45.012 44.947 0.066 RESID 38 (G): H 8.271 8.271 8.600 -0.329 RESID 39 (K): N 122.169 122.169 122.807 -0.638 RESID 39 (K): HA 4.515 4.515 4.479 0.036 RESID 39 (K): C 174.995 174.995 175.090 -0.095 RESID 39 (K): CA 55.622 55.622 55.526 0.096 RESID 39 (K): CB 30.846 30.846 31.646 -0.800 RESID 39 (K): H 7.471 7.471 7.523 -0.052 RESID 40 (Y): N 123.749 123.749 122.677 1.072 RESID 40 (Y): HA 4.893 4.893 4.720 0.173 RESID 40 (Y): C 173.883 173.883 173.958 -0.075 RESID 40 (Y): CA 58.629 58.629 57.271 1.358 RESID 40 (Y): CB 40.871 40.871 40.681 0.189 RESID 40 (Y): H 7.687 7.687 8.006 -0.319 RESID 41 (S): N 124.561 124.561 122.982 1.579 RESID 41 (S): HA 5.061 5.061 4.692 0.369 RESID 41 (S): C 175.258 175.258 175.275 -0.017 RESID 41 (S): CA 56.913 56.913 57.039 -0.126 RESID 41 (S): CB 67.136 67.136 64.283 2.853 RESID 41 (S): H 9.246 9.246 8.655 0.591 RESID 42 (I): N 122.298 122.298 121.513 0.785 RESID 42 (I): HA 3.384 3.384 3.057 0.327 RESID 42 (I): C 176.573 176.573 177.027 -0.454 RESID 42 (I): CA 63.317 63.317 64.266 -0.949 RESID 42 (I): CB 37.290 37.290 37.967 -0.677 RESID 42 (I): H 8.848 8.848 8.821 0.027 RESID 43 (D): N 118.987 118.987 120.073 -1.086 RESID 43 (D): HA 4.317 4.317 4.360 -0.043 RESID 43 (D): C 178.940 178.940 178.383 0.557 RESID 43 (D): CA 57.809 57.809 58.169 -0.360 RESID 43 (D): CB 40.722 40.722 39.337 1.385 RESID 43 (D): H 7.673 7.673 8.664 -0.991 RESID 44 (D): N 121.961 121.961 118.839 3.122 RESID 44 (D): HA 4.259 4.259 4.329 -0.070 RESID 44 (D): C 177.564 177.564 178.328 -0.764 RESID 44 (D): CA 57.624 57.624 57.005 0.619 RESID 44 (D): CB 41.244 41.244 40.043 1.201 RESID 44 (D): H 7.610 7.610 8.507 -0.897 RESID 45 (Y): N 121.352 121.352 121.728 -0.376 RESID 45 (Y): HA 4.676 4.676 4.480 0.196 RESID 45 (Y): C 177.362 177.362 177.484 -0.122 RESID 45 (Y): CA 60.703 60.703 61.018 -0.315 RESID 45 (Y): CB 38.747 38.747 38.963 -0.216 RESID 45 (Y): H 7.750 7.750 7.272 0.478 RESID 46 (L): N 118.650 118.650 119.605 -0.955 RESID 46 (L): HA 3.697 3.697 3.724 -0.027 RESID 46 (L): C 179.850 179.850 178.885 0.965 RESID 46 (L): CA 57.807 57.807 57.588 0.219 RESID 46 (L): CB 41.205 41.205 41.479 -0.274 RESID 46 (L): H 8.544 8.544 8.813 -0.269 RESID 47 (A): N 121.991 121.991 120.985 1.006 RESID 47 (A): HA 4.190 4.190 3.926 0.264 RESID 47 (A): C 180.457 180.457 179.328 1.129 RESID 47 (A): CA 55.048 55.048 55.206 -0.158 RESID 47 (A): CB 18.337 18.337 18.101 0.236 RESID 47 (A): H 7.716 7.716 8.430 -0.714 RESID 48 (D): N 120.788 120.788 118.374 2.414 RESID 48 (D): HA 4.505 4.505 4.403 0.102 RESID 48 (D): C 178.596 178.596 178.139 0.457 RESID 48 (D): CA 57.361 57.361 56.542 0.819 RESID 48 (D): CB 40.076 40.076 41.165 -1.089 RESID 48 (D): H 8.316 8.316 7.497 0.819 RESID 49 (R): N 120.274 120.274 120.039 0.235 RESID 49 (R): HA 3.952 3.952 3.972 -0.020 RESID 49 (R): C 178.454 178.454 178.405 0.049 RESID 49 (R): CA 58.133 58.133 58.539 -0.406 RESID 49 (R): CB 29.231 29.231 29.920 -0.689 RESID 49 (R): H 8.459 8.459 8.094 0.365 RESID 50 (E): N 118.834 118.834 116.336 2.498 RESID 50 (E): HA 4.101 4.101 4.097 0.004 RESID 50 (E): C 178.353 178.353 178.238 0.115 RESID 50 (E): CA 58.928 58.928 58.534 0.394 RESID 50 (E): CB 29.530 29.530 29.264 0.266 RESID 50 (E): H 7.734 7.734 7.916 -0.182 RESID 51 (R): N 119.239 119.239 117.554 1.685 RESID 51 (R): HA 4.240 4.240 4.416 -0.176 RESID 51 (R): C 178.370 178.370 178.277 0.093 RESID 51 (R): CA 58.105 58.105 57.785 0.320 RESID 51 (R): CB 30.649 30.649 30.677 -0.028 RESID 51 (R): H 7.694 7.694 7.602 0.092 RESID 52 (E): N 119.667 119.667 119.856 -0.189 RESID 52 (E): HA 4.099 4.099 4.038 0.061 RESID 52 (E): C 178.370 178.370 178.518 -0.148 RESID 52 (E): CA 58.538 58.538 59.161 -0.624 RESID 52 (E): CB 29.661 29.661 28.939 0.722 RESID 52 (E): H 8.299 8.299 8.099 0.200 RESID 53 (E): N 119.152 119.152 118.812 0.340 RESID 53 (E): HA 4.210 4.210 4.001 0.209 RESID 53 (E): C 177.740 177.740 178.717 -0.977 RESID 53 (E): CA 58.172 58.172 59.375 -1.203 RESID 53 (E): CB 29.530 29.530 29.265 0.265 RESID 53 (E): H 8.098 8.098 8.004 0.094 RESID 54 (E): N 120.097 120.097 116.712 3.385 RESID 54 (E): HA 4.212 4.212 4.224 -0.012 RESID 54 (E): C 177.443 177.443 177.577 -0.134 RESID 54 (E): CA 58.081 58.081 57.469 0.612 RESID 54 (E): CB 29.788 29.788 29.444 0.344 RESID 54 (E): H 7.968 7.968 7.832 0.136 RESID 55 (L): N 120.563 120.563 118.900 1.663 RESID 55 (L): HA 4.288 4.288 4.271 0.017 RESID 55 (L): C 177.735 177.735 179.192 -1.457 RESID 55 (L): CA 56.070 56.070 55.958 0.112 RESID 55 (L): CB 42.062 42.062 42.267 -0.205 RESID 55 (L): H 7.905 7.905 7.263 0.642 RESID 56 (L): N 121.250 121.250 118.088 3.162 RESID 56 (L): HA 4.312 4.312 4.129 0.183 RESID 56 (L): C 177.726 177.726 177.804 -0.078 RESID 56 (L): CA 55.979 55.979 56.923 -0.944 RESID 56 (L): CB 42.635 42.635 41.904 0.731 RESID 56 (L): H 7.859 7.859 8.165 -0.306 RESID 57 (E): N 120.632 120.632 115.721 4.911 RESID 57 (E): HA 4.283 4.283 4.470 -0.187 RESID 57 (E): C 176.553 176.553 176.041 0.512 RESID 57 (E): CA 57.076 57.076 55.788 1.288 RESID 57 (E): CB 30.052 30.052 27.927 2.124 RESID 57 (E): H 8.153 8.153 8.330 -0.177 RESID 58 (R): N 121.282 121.282 120.319 0.963 RESID 58 (R): HA 4.372 4.372 4.279 0.093 RESID 58 (R): C 176.169 176.169 176.313 -0.144 RESID 58 (R): CA 56.344 56.344 58.344 -2.000 RESID 58 (R): CB 31.102 31.102 31.660 -0.558 RESID 58 (R): H 8.146 8.146 7.559 0.587 RESID 59 (D): N 121.619 121.619 113.293 8.326 RESID 59 (D): HA 4.639 4.639 4.797 -0.158 RESID 59 (D): C 176.553 176.553 176.899 -0.346 RESID 59 (D): CA 54.768 54.768 54.639 0.129 RESID 59 (D): CB 41.256 41.256 40.723 0.533 RESID 59 (D): H 8.386 8.386 7.937 0.449 RESID 60 (E): N 121.214 121.214 120.116 1.098 RESID 60 (E): HA 4.273 4.273 4.057 0.216 RESID 60 (E): C 176.876 176.876 177.746 -0.870 RESID 60 (E): CA 57.361 57.361 58.729 -1.368 RESID 60 (E): CB 30.425 30.425 29.668 0.757 RESID 60 (E): H 8.372 8.372 8.508 -0.136 RESID 61 (E): N 121.077 121.077 118.386 2.691 RESID 61 (E): HA 4.210 4.210 4.096 0.114 RESID 61 (E): C 176.832 176.832 177.161 -0.329 RESID 61 (E): CA 57.734 57.734 58.730 -0.996 RESID 61 (E): CB 30.425 30.425 29.647 0.778 RESID 61 (E): H 8.384 8.384 8.385 -0.001 RESID 62 (E): N 121.155 121.155 119.016 2.139 RESID 62 (E): HA 4.249 4.249 4.373 -0.124 RESID 62 (E): C 176.432 176.432 174.607 1.825 RESID 62 (E): CA 57.137 57.137 56.336 0.801 RESID 62 (E): CB 30.425 30.425 29.866 0.559 RESID 62 (E): H 8.300 8.300 8.163 0.137 RESID 63 (A): N 124.607 124.607 125.435 -0.828 RESID 63 (A): HA 4.293 4.293 4.201 0.092 RESID 63 (A): C 177.483 177.483 176.303 1.180 RESID 63 (A): CA 52.915 52.915 53.269 -0.354 RESID 63 (A): CB 19.070 19.070 17.583 1.487 RESID 63 (A): H 8.178 8.178 8.795 -0.617 RESID 64 (I): N 118.941 118.941 117.992 0.949 RESID 64 (I): HA 4.076 4.076 4.097 -0.021 RESID 64 (I): C 176.047 176.047 176.619 -0.572 RESID 64 (I): CA 61.342 61.342 62.138 -0.796 RESID 64 (I): CB 38.700 38.700 39.363 -0.663 RESID 64 (I): H 7.872 7.872 7.692 0.180 RESID 65 (F): N 122.809 122.809 118.489 4.320 RESID 65 (F): HA 4.615 4.615 4.522 0.093 RESID 65 (F): C 176.270 176.270 176.090 0.180 RESID 65 (F): CA 57.807 57.807 57.922 -0.115 RESID 65 (F): CB 39.827 39.827 38.824 1.003 RESID 65 (F): H 8.188 8.188 7.830 0.358 RESID 66 (G): N 110.278 110.278 108.578 1.700 RESID 66 (G): C 173.802 173.802 172.559 1.243 RESID 66 (G): CA 45.391 45.391 44.534 0.857 RESID 66 (G): H 8.213 8.213 7.074 1.139 RESID 67 (D): N 120.510 120.510 120.421 0.089 RESID 67 (D): HA 4.599 4.599 4.476 0.123 RESID 67 (D): C 176.897 176.897 175.851 1.046 RESID 67 (D): CA 54.425 54.425 53.538 0.887 RESID 67 (D): CB 41.265 41.265 39.382 1.883 RESID 67 (D): H 8.254 8.254 8.365 -0.111 RESID 68 (G): N 108.789 108.789 108.136 0.653 RESID 68 (G): C 174.307 174.307 172.364 1.943 RESID 68 (G): CA 46.020 46.020 44.931 1.089 RESID 68 (G): H 8.342 8.342 7.603 0.739 RESID 69 (F): N 119.903 119.903 115.580 4.323 RESID 69 (F): HA 4.599 4.599 5.317 -0.718 RESID 69 (F): C 176.432 176.432 175.281 1.151 RESID 69 (F): CA 58.146 58.146 56.008 2.138 RESID 69 (F): CB 39.339 39.339 39.701 -0.362 RESID 69 (F): H 8.178 8.178 7.860 0.318 RESID 70 (G): N 110.089 110.089 111.497 -1.408 RESID 70 (G): C 174.227 174.227 173.203 1.024 RESID 70 (G): CA 45.628 45.628 45.566 0.062 RESID 70 (G): H 8.382 8.382 8.645 -0.263 RESID 71 (L): N 121.600 121.600 121.196 0.404 RESID 71 (L): HA 4.290 4.290 4.416 -0.126 RESID 71 (L): C 177.645 177.645 175.668 1.977 RESID 71 (L): CA 55.500 55.500 54.156 1.344 RESID 71 (L): CB 42.400 42.400 42.302 0.098 RESID 71 (L): H 8.069 8.069 7.771 0.298 RESID 72 (K): N 121.214 121.214 117.063 4.151 RESID 72 (K): HA 4.283 4.283 3.970 0.313 RESID 72 (K): C 176.553 176.553 175.869 0.684 RESID 72 (K): CA 56.594 56.594 57.592 -0.998 RESID 72 (K): CB 32.765 32.765 29.494 3.271 RESID 72 (K): H 8.372 8.372 8.353 0.019 RESID 73 (A): N 124.187 124.187 119.547 4.640 RESID 73 (A): HA 4.347 4.347 4.356 -0.009 RESID 73 (A): C 178.009 178.009 177.263 0.746 RESID 73 (A): CA 52.597 52.597 53.541 -0.944 RESID 73 (A): CB 19.239 19.239 20.172 -0.933 RESID 73 (A): H 8.188 8.188 8.090 0.098 RESID 74 (T): N 112.973 112.973 110.566 2.407 RESID 74 (T): HA 4.339 4.339 4.401 -0.062 RESID 74 (T): C 174.753 174.753 175.252 -0.499 RESID 74 (T): CA 62.046 62.046 61.367 0.679 RESID 74 (T): CB 69.779 69.779 69.400 0.379 RESID 74 (T): H 8.054 8.054 7.877 0.177 RESID 75 (R): N 123.112 123.112 124.617 -1.505 RESID 75 (R): HA 4.371 4.371 4.412 -0.041 RESID 75 (R): C 176.411 176.411 176.723 -0.312 RESID 75 (R): CA 56.801 56.801 56.060 0.741 RESID 75 (R): CB 30.798 30.798 29.881 0.917 RESID 75 (R): H 8.296 8.296 8.866 -0.570 RESID 76 (R): N 121.977 121.977 119.208 2.769 RESID 76 (R): HA 4.362 4.362 4.482 -0.120 RESID 76 (R): C 176.411 176.411 177.017 -0.606 RESID 76 (R): CA 56.689 56.689 56.920 -0.231 RESID 76 (R): CB 30.873 30.873 31.041 -0.168 RESID 76 (R): H 8.360 8.360 8.010 0.350 RESID 77 (S): N 116.981 116.981 117.851 -0.870 RESID 77 (S): HA 4.483 4.483 4.590 -0.107 RESID 77 (S): C 174.672 174.672 173.535 1.137 RESID 77 (S): CA 58.497 58.497 57.719 0.778 RESID 77 (S): CB 63.839 63.839 61.927 1.912 RESID 77 (S): H 8.325 8.325 8.515 -0.190 RESID 78 (R): N 123.324 123.324 121.905 1.419 RESID 78 (R): HA 4.377 4.377 4.657 -0.280 RESID 78 (R): C 176.492 176.492 176.093 0.399 RESID 78 (R): CA 56.619 56.619 55.275 1.344 RESID 78 (R): CB 30.873 30.873 31.244 -0.371 RESID 78 (R): H 8.421 8.421 7.882 0.539 RESID 79 (K): N 122.352 122.352 120.710 1.642 RESID 79 (K): HA 4.266 4.266 3.944 0.322 RESID 79 (K): C 176.472 176.472 174.855 1.617 RESID 79 (K): CA 57.076 57.076 56.644 0.432 RESID 79 (K): CB 33.186 33.186 30.464 2.722 RESID 79 (K): H 8.300 8.300 8.962 -0.662 RESID 80 (A): N 124.816 124.816 121.120 3.696 RESID 80 (A): HA 4.308 4.308 4.615 -0.307 RESID 80 (A): C 177.787 177.787 177.172 0.615 RESID 80 (A): CA 52.597 52.597 51.779 0.818 RESID 80 (A): CB 19.180 19.180 19.936 -0.756 RESID 80 (A): H 8.269 8.269 7.798 0.471 RESID 81 (E): N 120.243 120.243 122.645 -2.402 RESID 81 (E): HA 4.278 4.278 4.240 0.038 RESID 81 (E): C 176.614 176.614 177.015 -0.401 RESID 81 (E): CA 56.893 56.893 56.744 0.149 RESID 81 (E): CB 30.374 30.374 29.838 0.536 RESID 81 (E): H 8.283 8.283 8.693 -0.410 RESID 82 (R): N 121.743 121.743 121.352 0.391 RESID 82 (R): HA 4.378 4.378 4.317 0.061 RESID 82 (R): C 175.946 175.946 175.855 0.091 RESID 82 (R): CA 56.047 56.047 55.877 0.170 RESID 82 (R): CB 30.757 30.757 30.346 0.411 RESID 82 (R): H 8.256 8.256 8.032 0.224 RESID 83 (A): N 125.049 125.049 127.119 -2.070 RESID 83 (A): HA 4.313 4.313 4.376 -0.063 RESID 83 (A): C 177.322 177.322 178.355 -1.033 RESID 83 (A): CA 52.872 52.872 53.071 -0.199 RESID 83 (A): CB 19.239 19.239 19.009 0.230 RESID 83 (A): H 8.241 8.241 8.658 -0.417 RESID 84 (K): N 121.088 121.088 120.638 0.450 RESID 84 (K): HA 4.286 4.286 4.423 -0.137 RESID 84 (K): C 175.460 175.460 175.409 0.051 RESID 84 (K): CA 56.316 56.316 56.348 -0.032 RESID 84 (K): CB 32.923 32.923 30.329 2.594 RESID 84 (K): H 8.186 8.186 8.682 -0.496 N HA C CA CB H RESID 13 (P): ----- 0.073 0.356 0.470 -0.037 ----- RESID 14 (G): 1.540 ----- -1.584 0.410 ----- 0.098 RESID 15 (V): 3.068 0.092 0.589 -0.983 0.622 -0.161 RESID 16 (F): 3.167 -0.110 0.486 1.341 -1.116 0.560 RESID 17 (R): -7.216 -0.189 0.496 0.684 2.637 -0.610 RESID 18 (T): 4.196 -0.229 -0.231 1.145 -1.499 -0.420 RESID 19 (R): -1.834 0.343 -0.042 -0.466 1.427 -0.019 RESID 20 (G): 1.945 ----- -0.115 0.080 ----- -0.114 RESID 21 (L): -0.216 0.385 1.078 -0.547 0.176 0.088 RESID 22 (T): -1.936 0.146 0.263 0.660 0.775 0.860 RESID 23 (D): 0.423 0.146 0.449 -0.275 -0.683 0.116 RESID 24 (E): 0.572 0.048 0.748 0.600 0.236 0.009 RESID 25 (E): 0.279 -0.033 -0.751 0.108 1.336 0.157 RESID 26 (Y): 0.136 0.067 -0.260 0.431 -0.756 0.125 RESID 27 (D): -0.444 0.072 0.301 -0.036 0.014 -0.066 RESID 28 (E): 0.049 0.040 -0.182 0.315 -0.209 -0.562 RESID 29 (F): 0.713 -0.214 -0.900 0.913 -0.787 0.070 RESID 30 (K): -0.589 -0.154 0.886 0.558 0.167 0.039 RESID 31 (K): 0.285 0.171 0.827 0.137 0.005 -0.682 RESID 32 (R): 3.771 0.023 0.178 0.169 1.093 -0.005 RESID 33 (R): -0.528 -0.307 0.855 0.350 -0.266 0.322 RESID 34 (E): 0.556 0.062 0.575 -0.156 0.100 -0.678 RESID 35 (S): -0.198 0.113 -0.212 -0.305 0.180 0.133 RESID 36 (R): -0.170 -0.046 1.698 1.128 -0.110 0.329 RESID 37 (G): 2.761 ----- -0.200 1.162 ----- 0.029 RESID 38 (G): -1.491 ----- -0.478 0.066 ----- -0.329 RESID 39 (K): -0.638 0.036 -0.095 0.096 -0.800 -0.052 RESID 40 (Y): 1.072 0.173 -0.075 1.358 0.189 -0.319 RESID 41 (S): 1.579 0.369 -0.017 -0.126 2.853 0.591 RESID 42 (I): 0.785 0.327 -0.454 -0.949 -0.677 0.027 RESID 43 (D): -1.086 -0.043 0.557 -0.360 1.385 -0.991 RESID 44 (D): 3.122 -0.070 -0.764 0.619 1.201 -0.897 RESID 45 (Y): -0.376 0.196 -0.122 -0.315 -0.216 0.478 RESID 46 (L): -0.955 -0.027 0.965 0.219 -0.274 -0.269 RESID 47 (A): 1.006 0.264 1.129 -0.158 0.236 -0.714 RESID 48 (D): 2.414 0.102 0.457 0.819 -1.089 0.819 RESID 49 (R): 0.235 -0.020 0.049 -0.406 -0.689 0.365 RESID 50 (E): 2.498 0.004 0.115 0.394 0.266 -0.182 RESID 51 (R): 1.685 -0.176 0.093 0.320 -0.028 0.092 RESID 52 (E): -0.189 0.061 -0.148 -0.624 0.722 0.200 RESID 53 (E): 0.340 0.209 -0.977 -1.203 0.265 0.094 RESID 54 (E): 3.385 -0.012 -0.134 0.612 0.344 0.136 RESID 55 (L): 1.663 0.017 -1.457 0.112 -0.205 0.642 RESID 56 (L): 3.162 0.183 -0.078 -0.944 0.731 -0.306 RESID 57 (E): 4.911 -0.187 0.512 1.288 2.124 -0.177 RESID 58 (R): 0.963 0.093 -0.144 -2.000 -0.558 0.587 RESID 59 (D): 8.326 -0.158 -0.346 0.129 0.533 0.449 RESID 60 (E): 1.098 0.216 -0.870 -1.368 0.757 -0.136 RESID 61 (E): 2.691 0.114 -0.329 -0.996 0.778 -0.001 RESID 62 (E): 2.139 -0.124 1.825 0.801 0.559 0.137 RESID 63 (A): -0.828 0.092 1.180 -0.354 1.487 -0.617 RESID 64 (I): 0.949 -0.021 -0.572 -0.796 -0.663 0.180 RESID 65 (F): 4.320 0.093 0.180 -0.115 1.003 0.358 RESID 66 (G): 1.700 ----- 1.243 0.857 ----- 1.139 RESID 67 (D): 0.089 0.123 1.046 0.887 1.883 -0.111 RESID 68 (G): 0.653 ----- 1.943 1.089 ----- 0.739 RESID 69 (F): 4.323 -0.718 1.151 2.138 -0.362 0.318 RESID 70 (G): -1.408 ----- 1.024 0.062 ----- -0.263 RESID 71 (L): 0.404 -0.126 1.977 1.344 0.098 0.298 RESID 72 (K): 4.151 0.313 0.684 -0.998 3.271 0.019 RESID 73 (A): 4.640 -0.009 0.746 -0.944 -0.933 0.098 RESID 74 (T): 2.407 -0.062 -0.499 0.679 0.379 0.177 RESID 75 (R): -1.505 -0.041 -0.312 0.741 0.917 -0.570 RESID 76 (R): 2.769 -0.120 -0.606 -0.231 -0.168 0.350 RESID 77 (S): -0.870 -0.107 1.137 0.778 1.912 -0.190 RESID 78 (R): 1.419 -0.280 0.399 1.344 -0.371 0.539 RESID 79 (K): 1.642 0.322 1.617 0.432 2.722 -0.662 RESID 80 (A): 3.696 -0.307 0.615 0.818 -0.756 0.471 RESID 81 (E): -2.402 0.038 -0.401 0.149 0.536 -0.410 RESID 82 (R): 0.391 0.061 0.091 0.170 0.411 0.224 RESID 83 (A): -2.070 -0.063 -1.033 -0.199 0.230 -0.417 RESID 84 (K): 0.450 -0.137 0.051 -0.032 2.594 -0.496 DATA CS_STAT_INFO N RMS: 2.420 ppm Count: 72 Average Difference: -1.019 +/- 2.210 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 80 Average Difference: -0.064 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.794 ppm Count: 73 Average Difference: -0.221 +/- 0.768 ppm DATA CS_STAT_INFO CA RMS: 0.784 ppm Count: 73 Average Difference: -0.164 +/- 0.772 ppm DATA CS_STAT_INFO CB RMS: 1.100 ppm Count: 66 Average Difference: -0.388 +/- 1.037 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 72 Average Difference: -0.012 +/- 0.431 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 12 (R): N 121.400 121.400 123.297 -1.897 RESID 12 (R): HA 4.640 4.640 4.698 -0.058 RESID 12 (R): C 174.242 174.242 175.453 -1.211 RESID 12 (R): CA 53.900 53.900 52.304 1.596 RESID 12 (R): CB 30.400 30.400 30.659 -0.259 RESID 12 (R): H 8.140 8.140 8.468 -0.328 RESID 13 (P): HA 4.457 4.457 4.507 -0.050 RESID 13 (P): C 177.524 177.524 177.007 0.517 RESID 13 (P): CA 63.259 63.259 62.895 0.364 RESID 13 (P): CB 32.067 32.067 30.175 1.892 RESID 14 (G): N 109.192 109.192 109.269 -0.077 RESID 14 (G): C 174.227 174.227 175.306 -1.079 RESID 14 (G): CA 45.497 45.497 45.513 -0.016 RESID 14 (G): H 8.467 8.467 8.227 0.240 RESID 15 (V): N 119.157 119.157 116.449 2.708 RESID 15 (V): HA 4.081 4.081 4.027 0.054 RESID 15 (V): C 175.986 175.986 175.770 0.216 RESID 15 (V): CA 62.529 62.529 64.155 -1.626 RESID 15 (V): CB 32.491 32.491 31.559 0.932 RESID 15 (V): H 7.837 7.837 7.919 -0.082 RESID 16 (F): N 123.110 123.110 119.186 3.924 RESID 16 (F): HA 4.614 4.614 4.467 0.147 RESID 16 (F): C 175.804 175.804 176.325 -0.521 RESID 16 (F): CA 58.398 58.398 59.191 -0.793 RESID 16 (F): CB 39.475 39.475 40.388 -0.913 RESID 16 (F): H 8.265 8.265 7.764 0.501 RESID 17 (R): N 122.074 122.074 115.178 6.896 RESID 17 (R): HA 4.323 4.323 4.067 0.256 RESID 17 (R): C 176.452 176.452 175.921 0.531 RESID 17 (R): CA 56.710 56.710 58.065 -1.355 RESID 17 (R): CB 30.937 30.937 28.549 2.388 RESID 17 (R): H 8.155 8.155 8.674 -0.519 RESID 18 (T): N 114.223 114.223 112.876 1.347 RESID 18 (T): HA 4.231 4.231 4.644 -0.413 RESID 18 (T): C 174.348 174.348 174.748 -0.400 RESID 18 (T): CA 62.410 62.410 60.796 1.614 RESID 18 (T): CB 69.509 69.509 70.394 -0.885 RESID 18 (T): H 8.015 8.015 8.111 -0.096 RESID 19 (R): N 120.957 120.957 124.938 -3.981 RESID 19 (R): HA 4.323 4.323 4.147 0.176 RESID 19 (R): C 175.986 175.986 176.329 -0.343 RESID 19 (R): CA 56.093 56.093 55.333 0.760 RESID 19 (R): CB 30.480 30.480 28.252 2.228 RESID 19 (R): H 8.080 8.080 9.000 -0.920 RESID 20 (G): N 107.963 107.963 108.116 -0.153 RESID 20 (G): C 173.802 173.802 173.830 -0.028 RESID 20 (G): CA 45.273 45.273 44.980 0.293 RESID 20 (G): H 8.241 8.241 7.802 0.439 RESID 21 (L): N 121.181 121.181 122.316 -1.135 RESID 21 (L): HA 4.770 4.770 4.460 0.310 RESID 21 (L): C 178.414 178.414 177.096 1.318 RESID 21 (L): CA 54.677 54.677 54.815 -0.138 RESID 21 (L): CB 43.142 43.142 42.892 0.250 RESID 21 (L): H 7.967 7.967 7.954 0.013 RESID 22 (T): N 114.494 114.494 117.752 -3.258 RESID 22 (T): HA 4.558 4.558 4.322 0.236 RESID 22 (T): C 175.359 175.359 175.425 -0.066 RESID 22 (T): CA 61.316 61.316 61.418 -0.102 RESID 22 (T): CB 71.015 71.015 70.075 0.940 RESID 22 (T): H 9.075 9.075 8.231 0.844 RESID 23 (D): N 121.204 121.204 121.267 -0.063 RESID 23 (D): HA 4.485 4.485 4.365 0.120 RESID 23 (D): C 178.697 178.697 178.547 0.150 RESID 23 (D): CA 58.315 58.315 58.755 -0.440 RESID 23 (D): CB 39.931 39.931 40.736 -0.805 RESID 23 (D): H 8.943 8.943 8.798 0.145 RESID 24 (E): N 119.241 119.241 119.152 0.089 RESID 24 (E): HA 4.199 4.199 4.133 0.066 RESID 24 (E): C 179.911 179.911 178.899 1.012 RESID 24 (E): CA 59.973 59.973 59.266 0.707 RESID 24 (E): CB 29.306 29.306 29.216 0.090 RESID 24 (E): H 8.741 8.741 8.822 -0.081 RESID 25 (E): N 121.151 121.151 121.191 -0.040 RESID 25 (E): HA 4.200 4.200 4.234 -0.034 RESID 25 (E): C 178.394 178.394 179.032 -0.638 RESID 25 (E): CA 59.178 59.178 59.047 0.131 RESID 25 (E): CB 30.873 30.873 29.545 1.328 RESID 25 (E): H 7.801 7.801 7.712 0.089 RESID 26 (Y): N 120.692 120.692 120.989 -0.297 RESID 26 (Y): HA 4.184 4.184 4.160 0.024 RESID 26 (Y): C 177.483 177.483 177.738 -0.255 RESID 26 (Y): CA 61.924 61.924 61.644 0.280 RESID 26 (Y): CB 37.837 37.837 38.703 -0.866 RESID 26 (Y): H 8.897 8.897 8.825 0.072 RESID 27 (D): N 118.898 118.898 119.367 -0.469 RESID 27 (D): HA 4.338 4.338 4.198 0.140 RESID 27 (D): C 178.535 178.535 178.218 0.317 RESID 27 (D): CA 57.864 57.864 58.226 -0.362 RESID 27 (D): CB 40.797 40.797 40.866 -0.069 RESID 27 (D): H 8.135 8.135 8.644 -0.509 RESID 28 (E): N 121.020 121.020 120.428 0.592 RESID 28 (E): HA 4.101 4.101 3.987 0.114 RESID 28 (E): C 178.394 178.394 178.500 -0.106 RESID 28 (E): CA 59.450 59.450 59.404 0.046 RESID 28 (E): CB 29.231 29.231 29.711 -0.480 RESID 28 (E): H 7.655 7.655 8.028 -0.373 RESID 29 (F): N 121.567 121.567 120.669 0.898 RESID 29 (F): HA 3.765 3.765 3.776 -0.011 RESID 29 (F): C 176.169 176.169 177.135 -0.966 RESID 29 (F): CA 61.371 61.371 60.664 0.707 RESID 29 (F): CB 37.588 37.588 38.182 -0.594 RESID 29 (F): H 8.471 8.471 8.416 0.055 RESID 30 (K): N 118.916 118.916 119.107 -0.191 RESID 30 (K): HA 3.137 3.137 3.267 -0.130 RESID 30 (K): C 179.445 179.445 178.843 0.602 RESID 30 (K): CA 60.346 60.346 59.768 0.578 RESID 30 (K): CB 31.992 31.992 31.953 0.038 RESID 30 (K): H 8.287 8.287 8.100 0.187 RESID 31 (K): N 120.113 120.113 119.507 0.606 RESID 31 (K): HA 4.018 4.018 3.890 0.128 RESID 31 (K): C 179.918 179.918 179.343 0.575 RESID 31 (K): CA 59.700 59.700 59.550 0.150 RESID 31 (K): CB 32.300 32.300 32.239 0.061 RESID 31 (K): H 7.690 7.690 8.083 -0.393 RESID 32 (R): N 121.200 121.200 118.797 2.403 RESID 32 (R): HA 3.893 3.893 3.926 -0.033 RESID 32 (R): C 178.990 178.990 178.837 0.153 RESID 32 (R): CA 59.452 59.452 59.305 0.147 RESID 32 (R): CB 31.284 31.284 30.201 1.083 RESID 32 (R): H 8.299 8.299 8.521 -0.222 RESID 33 (R): N 120.223 120.223 120.691 -0.468 RESID 33 (R): HA 3.698 3.698 4.047 -0.349 RESID 33 (R): C 178.697 178.697 177.775 0.922 RESID 33 (R): CA 59.607 59.607 59.352 0.255 RESID 33 (R): CB 29.570 29.570 29.807 -0.237 RESID 33 (R): H 8.704 8.704 8.476 0.228 RESID 34 (E): N 119.860 119.860 119.590 0.270 RESID 34 (E): HA 4.046 4.046 3.996 0.050 RESID 34 (E): C 179.850 179.850 179.332 0.518 RESID 34 (E): CA 59.210 59.210 59.437 -0.227 RESID 34 (E): CB 29.380 29.380 29.282 0.098 RESID 34 (E): H 7.941 7.941 8.390 -0.449 RESID 35 (S): N 115.261 115.261 115.868 -0.607 RESID 35 (S): HA 4.378 4.378 4.279 0.099 RESID 35 (S): C 175.339 175.339 175.473 -0.134 RESID 35 (S): CA 60.068 60.068 60.640 -0.572 RESID 35 (S): CB 63.321 63.321 62.821 0.500 RESID 35 (S): H 7.813 7.813 7.732 0.081 RESID 36 (R): N 119.557 119.557 119.516 0.041 RESID 36 (R): HA 4.439 4.439 4.496 -0.057 RESID 36 (R): C 177.524 177.524 175.978 1.546 RESID 36 (R): CA 55.794 55.794 54.637 1.157 RESID 36 (R): CB 30.276 30.276 30.331 -0.055 RESID 36 (R): H 7.459 7.459 7.222 0.237 RESID 37 (G): N 109.722 109.722 107.100 2.622 RESID 37 (G): C 175.117 175.117 175.331 -0.214 RESID 37 (G): CA 46.691 46.691 45.681 1.010 RESID 37 (G): H 7.981 7.981 7.951 0.030 RESID 38 (G): N 104.904 104.904 106.578 -1.674 RESID 38 (G): C 174.489 174.489 175.285 -0.796 RESID 38 (G): CA 45.012 45.012 44.909 0.103 RESID 38 (G): H 8.271 8.271 8.644 -0.373 RESID 39 (K): N 122.169 122.169 123.978 -1.809 RESID 39 (K): HA 4.515 4.515 4.305 0.210 RESID 39 (K): C 174.995 174.995 174.944 0.051 RESID 39 (K): CA 55.622 55.622 56.270 -0.648 RESID 39 (K): CB 30.846 30.846 31.526 -0.680 RESID 39 (K): H 7.471 7.471 7.631 -0.160 RESID 40 (Y): N 123.749 123.749 121.762 1.987 RESID 40 (Y): HA 4.893 4.893 4.627 0.266 RESID 40 (Y): C 173.883 173.883 174.229 -0.346 RESID 40 (Y): CA 58.629 58.629 57.187 1.442 RESID 40 (Y): CB 40.871 40.871 40.134 0.737 RESID 40 (Y): H 7.687 7.687 8.290 -0.603 RESID 41 (S): N 124.561 124.561 120.461 4.100 RESID 41 (S): HA 5.061 5.061 4.678 0.383 RESID 41 (S): C 175.258 175.258 175.203 0.055 RESID 41 (S): CA 56.913 56.913 57.255 -0.342 RESID 41 (S): CB 67.136 67.136 64.637 2.499 RESID 41 (S): H 9.246 9.246 9.293 -0.047 RESID 42 (I): N 122.298 122.298 121.892 0.406 RESID 42 (I): HA 3.384 3.384 3.046 0.338 RESID 42 (I): C 176.573 176.573 176.822 -0.249 RESID 42 (I): CA 63.317 63.317 63.831 -0.514 RESID 42 (I): CB 37.290 37.290 37.595 -0.305 RESID 42 (I): H 8.848 8.848 8.801 0.047 RESID 43 (D): N 118.987 118.987 118.913 0.074 RESID 43 (D): HA 4.317 4.317 4.212 0.105 RESID 43 (D): C 178.940 178.940 178.426 0.514 RESID 43 (D): CA 57.809 57.809 58.451 -0.642 RESID 43 (D): CB 40.722 40.722 39.944 0.778 RESID 43 (D): H 7.673 7.673 8.602 -0.929 RESID 44 (D): N 121.961 121.961 119.836 2.125 RESID 44 (D): HA 4.259 4.259 4.283 -0.024 RESID 44 (D): C 177.564 177.564 178.452 -0.888 RESID 44 (D): CA 57.624 57.624 57.164 0.460 RESID 44 (D): CB 41.244 41.244 40.489 0.755 RESID 44 (D): H 7.610 7.610 7.552 0.058 RESID 45 (Y): N 121.352 121.352 121.453 -0.101 RESID 45 (Y): HA 4.676 4.676 4.454 0.222 RESID 45 (Y): C 177.362 177.362 177.405 -0.043 RESID 45 (Y): CA 60.703 60.703 60.973 -0.270 RESID 45 (Y): CB 38.747 38.747 39.115 -0.368 RESID 45 (Y): H 7.750 7.750 7.281 0.469 RESID 46 (L): N 118.650 118.650 120.183 -1.533 RESID 46 (L): HA 3.697 3.697 3.729 -0.032 RESID 46 (L): C 179.850 179.850 178.672 1.178 RESID 46 (L): CA 57.807 57.807 57.967 -0.160 RESID 46 (L): CB 41.205 41.205 41.461 -0.256 RESID 46 (L): H 8.544 8.544 8.774 -0.230 RESID 47 (A): N 121.991 121.991 120.383 1.608 RESID 47 (A): HA 4.190 4.190 3.871 0.319 RESID 47 (A): C 180.457 180.457 179.398 1.059 RESID 47 (A): CA 55.048 55.048 55.304 -0.256 RESID 47 (A): CB 18.337 18.337 18.024 0.313 RESID 47 (A): H 7.716 7.716 8.569 -0.853 RESID 48 (D): N 120.788 120.788 118.270 2.518 RESID 48 (D): HA 4.505 4.505 4.439 0.066 RESID 48 (D): C 178.596 178.596 178.056 0.540 RESID 48 (D): CA 57.361 57.361 56.501 0.860 RESID 48 (D): CB 40.076 40.076 41.208 -1.132 RESID 48 (D): H 8.316 8.316 7.606 0.710 RESID 49 (R): N 120.274 120.274 121.185 -0.911 RESID 49 (R): HA 3.952 3.952 3.953 -0.001 RESID 49 (R): C 178.454 178.454 178.428 0.026 RESID 49 (R): CA 58.133 58.133 58.866 -0.733 RESID 49 (R): CB 29.231 29.231 29.892 -0.661 RESID 49 (R): H 8.459 8.459 8.301 0.158 RESID 50 (E): N 118.834 118.834 117.560 1.274 RESID 50 (E): HA 4.101 4.101 4.001 0.100 RESID 50 (E): C 178.353 178.353 179.210 -0.857 RESID 50 (E): CA 58.928 58.928 59.413 -0.485 RESID 50 (E): CB 29.530 29.530 29.003 0.527 RESID 50 (E): H 7.734 7.734 8.566 -0.832 RESID 51 (R): N 119.239 119.239 118.442 0.797 RESID 51 (R): HA 4.240 4.240 4.242 -0.002 RESID 51 (R): C 178.370 178.370 178.942 -0.572 RESID 51 (R): CA 58.105 58.105 58.961 -0.856 RESID 51 (R): CB 30.649 30.649 30.336 0.313 RESID 51 (R): H 7.694 7.694 7.324 0.370 RESID 52 (E): N 119.667 119.667 119.580 0.087 RESID 52 (E): HA 4.099 4.099 3.957 0.142 RESID 52 (E): C 178.370 178.370 179.119 -0.749 RESID 52 (E): CA 58.538 58.538 59.320 -0.782 RESID 52 (E): CB 29.661 29.661 29.209 0.452 RESID 52 (E): H 8.299 8.299 8.334 -0.035 RESID 53 (E): N 119.152 119.152 117.322 1.830 RESID 53 (E): HA 4.210 4.210 4.029 0.181 RESID 53 (E): C 177.740 177.740 178.748 -1.008 RESID 53 (E): CA 58.172 58.172 58.944 -0.772 RESID 53 (E): CB 29.530 29.530 29.573 -0.043 RESID 53 (E): H 8.098 8.098 8.333 -0.235 RESID 54 (E): N 120.097 120.097 117.151 2.946 RESID 54 (E): HA 4.212 4.212 4.256 -0.044 RESID 54 (E): C 177.443 177.443 177.939 -0.496 RESID 54 (E): CA 58.081 58.081 57.699 0.382 RESID 54 (E): CB 29.788 29.788 29.744 0.044 RESID 54 (E): H 7.968 7.968 7.696 0.272 RESID 55 (L): N 120.563 120.563 119.438 1.125 RESID 55 (L): HA 4.288 4.288 4.334 -0.046 RESID 55 (L): C 177.735 177.735 178.144 -0.409 RESID 55 (L): CA 56.070 56.070 55.622 0.448 RESID 55 (L): CB 42.062 42.062 42.127 -0.065 RESID 55 (L): H 7.905 7.905 7.594 0.311 RESID 56 (L): N 121.250 121.250 119.440 1.810 RESID 56 (L): HA 4.312 4.312 4.101 0.211 RESID 56 (L): C 177.726 177.726 177.484 0.242 RESID 56 (L): CA 55.979 55.979 57.281 -1.302 RESID 56 (L): CB 42.635 42.635 42.275 0.360 RESID 56 (L): H 7.859 7.859 7.497 0.362 RESID 57 (E): N 120.632 120.632 117.286 3.346 RESID 57 (E): HA 4.283 4.283 4.238 0.045 RESID 57 (E): C 176.553 176.553 176.343 0.210 RESID 57 (E): CA 57.076 57.076 56.548 0.528 RESID 57 (E): CB 30.052 30.052 28.265 1.787 RESID 57 (E): H 8.153 8.153 8.268 -0.115 RESID 58 (R): N 121.282 121.282 124.886 -3.604 RESID 58 (R): HA 4.372 4.372 4.482 -0.110 RESID 58 (R): C 176.169 176.169 175.893 0.276 RESID 58 (R): CA 56.344 56.344 55.514 0.830 RESID 58 (R): CB 31.102 31.102 29.819 1.283 RESID 58 (R): H 8.146 8.146 8.088 0.058 RESID 59 (D): N 121.619 121.619 119.822 1.797 RESID 59 (D): HA 4.639 4.639 4.541 0.098 RESID 59 (D): C 176.553 176.553 177.729 -1.176 RESID 59 (D): CA 54.768 54.768 57.684 -2.917 RESID 59 (D): CB 41.256 41.256 40.059 1.197 RESID 59 (D): H 8.386 8.386 8.467 -0.081 RESID 60 (E): N 121.214 121.214 119.643 1.571 RESID 60 (E): HA 4.273 4.273 4.143 0.130 RESID 60 (E): C 176.876 176.876 177.803 -0.927 RESID 60 (E): CA 57.361 57.361 57.532 -0.171 RESID 60 (E): CB 30.425 30.425 29.501 0.924 RESID 60 (E): H 8.372 8.372 8.160 0.212 RESID 61 (E): N 121.077 121.077 119.175 1.902 RESID 61 (E): HA 4.210 4.210 4.077 0.133 RESID 61 (E): C 176.832 176.832 177.198 -0.366 RESID 61 (E): CA 57.734 57.734 59.164 -1.430 RESID 61 (E): CB 30.425 30.425 29.939 0.485 RESID 61 (E): H 8.384 8.384 7.608 0.776 RESID 62 (E): N 121.155 121.155 116.132 5.023 RESID 62 (E): HA 4.249 4.249 4.489 -0.240 RESID 62 (E): C 176.432 176.432 174.850 1.582 RESID 62 (E): CA 57.137 57.137 57.013 0.124 RESID 62 (E): CB 30.425 30.425 31.276 -0.851 RESID 62 (E): H 8.300 8.300 7.740 0.560 RESID 63 (A): N 124.607 124.607 122.322 2.285 RESID 63 (A): HA 4.293 4.293 4.372 -0.079 RESID 63 (A): C 177.483 177.483 176.357 1.126 RESID 63 (A): CA 52.915 52.915 51.865 1.050 RESID 63 (A): CB 19.070 19.070 19.587 -0.517 RESID 63 (A): H 8.178 8.178 8.338 -0.160 RESID 64 (I): N 118.941 118.941 122.860 -3.919 RESID 64 (I): HA 4.076 4.076 4.248 -0.172 RESID 64 (I): C 176.047 176.047 174.723 1.324 RESID 64 (I): CA 61.342 61.342 61.132 0.210 RESID 64 (I): CB 38.700 38.700 36.211 2.489 RESID 64 (I): H 7.872 7.872 7.872 0.000 RESID 65 (F): N 122.809 122.809 119.771 3.038 RESID 65 (F): HA 4.615 4.615 4.891 -0.276 RESID 65 (F): C 176.270 176.270 174.409 1.861 RESID 65 (F): CA 57.807 57.807 57.356 0.451 RESID 65 (F): CB 39.827 39.827 38.899 0.928 RESID 65 (F): H 8.188 8.188 7.479 0.709 RESID 66 (G): N 110.278 110.278 110.693 -0.415 RESID 66 (G): C 173.802 173.802 173.653 0.149 RESID 66 (G): CA 45.391 45.391 44.836 0.555 RESID 66 (G): H 8.213 8.213 7.725 0.488 RESID 67 (D): N 120.510 120.510 119.150 1.360 RESID 67 (D): HA 4.599 4.599 4.595 0.004 RESID 67 (D): C 176.897 176.897 176.474 0.423 RESID 67 (D): CA 54.425 54.425 54.450 -0.025 RESID 67 (D): CB 41.265 41.265 41.115 0.150 RESID 67 (D): H 8.254 8.254 8.450 -0.196 RESID 68 (G): N 108.789 108.789 107.411 1.378 RESID 68 (G): C 174.307 174.307 172.459 1.848 RESID 68 (G): CA 46.020 46.020 45.045 0.975 RESID 68 (G): H 8.342 8.342 7.474 0.868 RESID 69 (F): N 119.903 119.903 114.516 5.387 RESID 69 (F): HA 4.599 4.599 5.035 -0.436 RESID 69 (F): C 176.432 176.432 176.277 0.155 RESID 69 (F): CA 58.146 58.146 56.684 1.462 RESID 69 (F): CB 39.339 39.339 39.179 0.160 RESID 69 (F): H 8.178 8.178 7.807 0.371 RESID 70 (G): N 110.089 110.089 109.722 0.367 RESID 70 (G): C 174.227 174.227 173.812 0.415 RESID 70 (G): CA 45.628 45.628 44.381 1.247 RESID 70 (G): H 8.382 8.382 7.772 0.610 RESID 71 (L): N 121.600 121.600 121.762 -0.162 RESID 71 (L): HA 4.290 4.290 4.173 0.117 RESID 71 (L): C 177.645 177.645 177.481 0.164 RESID 71 (L): CA 55.500 55.500 56.932 -1.432 RESID 71 (L): CB 42.400 42.400 42.248 0.152 RESID 71 (L): H 8.069 8.069 7.643 0.426 RESID 72 (K): N 121.214 121.214 118.805 2.409 RESID 72 (K): HA 4.283 4.283 4.326 -0.043 RESID 72 (K): C 176.553 176.553 176.599 -0.046 RESID 72 (K): CA 56.594 56.594 56.919 -0.325 RESID 72 (K): CB 32.765 32.765 33.149 -0.384 RESID 72 (K): H 8.372 8.372 8.177 0.195 RESID 73 (A): N 124.187 124.187 123.188 0.999 RESID 73 (A): HA 4.347 4.347 4.752 -0.405 RESID 73 (A): C 178.009 178.009 177.715 0.294 RESID 73 (A): CA 52.597 52.597 51.581 1.016 RESID 73 (A): CB 19.239 19.239 18.241 0.998 RESID 73 (A): H 8.188 8.188 8.278 -0.090 RESID 74 (T): N 112.973 112.973 115.481 -2.508 RESID 74 (T): HA 4.339 4.339 4.048 0.291 RESID 74 (T): C 174.753 174.753 174.798 -0.045 RESID 74 (T): CA 62.046 62.046 62.684 -0.638 RESID 74 (T): CB 69.779 69.779 69.306 0.473 RESID 74 (T): H 8.054 8.054 8.251 -0.197 RESID 75 (R): N 123.112 123.112 118.954 4.158 RESID 75 (R): HA 4.371 4.371 4.012 0.359 RESID 75 (R): C 176.411 176.411 175.670 0.741 RESID 75 (R): CA 56.801 56.801 56.897 -0.096 RESID 75 (R): CB 30.798 30.798 28.319 2.479 RESID 75 (R): H 8.296 8.296 8.517 -0.221 RESID 76 (R): N 121.977 121.977 118.385 3.592 RESID 76 (R): HA 4.362 4.362 4.351 0.011 RESID 76 (R): C 176.411 176.411 177.283 -0.872 RESID 76 (R): CA 56.689 56.689 57.069 -0.380 RESID 76 (R): CB 30.873 30.873 30.842 0.031 RESID 76 (R): H 8.360 8.360 8.478 -0.118 RESID 77 (S): N 116.981 116.981 116.063 0.918 RESID 77 (S): HA 4.483 4.483 4.655 -0.172 RESID 77 (S): C 174.672 174.672 174.768 -0.096 RESID 77 (S): CA 58.497 58.497 57.110 1.387 RESID 77 (S): CB 63.839 63.839 61.803 2.037 RESID 77 (S): H 8.325 8.325 8.292 0.033 RESID 78 (R): N 123.324 123.324 123.677 -0.353 RESID 78 (R): HA 4.377 4.377 4.052 0.325 RESID 78 (R): C 176.492 176.492 177.808 -1.316 RESID 78 (R): CA 56.619 56.619 59.303 -2.684 RESID 78 (R): CB 30.873 30.873 30.205 0.668 RESID 78 (R): H 8.421 8.421 7.863 0.558 RESID 79 (K): N 122.352 122.352 119.941 2.411 RESID 79 (K): HA 4.266 4.266 4.184 0.082 RESID 79 (K): C 176.472 176.472 177.327 -0.855 RESID 79 (K): CA 57.076 57.076 58.510 -1.434 RESID 79 (K): CB 33.186 33.186 32.174 1.012 RESID 79 (K): H 8.300 8.300 8.487 -0.187 RESID 80 (A): N 124.816 124.816 121.194 3.622 RESID 80 (A): HA 4.308 4.308 4.176 0.132 RESID 80 (A): C 177.787 177.787 178.814 -1.027 RESID 80 (A): CA 52.597 52.597 54.241 -1.644 RESID 80 (A): CB 19.180 19.180 17.988 1.192 RESID 80 (A): H 8.269 8.269 7.703 0.566 RESID 81 (E): N 120.243 120.243 118.858 1.385 RESID 81 (E): HA 4.278 4.278 4.120 0.158 RESID 81 (E): C 176.614 176.614 178.444 -1.830 RESID 81 (E): CA 56.893 56.893 58.186 -1.293 RESID 81 (E): CB 30.374 30.374 30.205 0.169 RESID 81 (E): H 8.283 8.283 7.611 0.672 RESID 82 (R): N 121.743 121.743 120.780 0.963 RESID 82 (R): HA 4.378 4.378 4.277 0.101 RESID 82 (R): C 175.946 175.946 175.930 0.016 RESID 82 (R): CA 56.047 56.047 55.623 0.424 RESID 82 (R): CB 30.757 30.757 28.890 1.867 RESID 82 (R): H 8.256 8.256 8.024 0.232 RESID 83 (A): N 125.049 125.049 123.536 1.513 RESID 83 (A): HA 4.313 4.313 4.307 0.006 RESID 83 (A): C 177.322 177.322 177.618 -0.296 RESID 83 (A): CA 52.872 52.872 53.223 -0.351 RESID 83 (A): CB 19.239 19.239 19.331 -0.092 RESID 83 (A): H 8.241 8.241 8.016 0.225 RESID 84 (K): N 121.088 121.088 119.574 1.514 RESID 84 (K): HA 4.286 4.286 4.419 -0.133 RESID 84 (K): C 175.460 175.460 176.561 -1.101 RESID 84 (K): CA 56.316 56.316 56.080 0.236 RESID 84 (K): CB 32.923 32.923 32.646 0.277 RESID 84 (K): H 8.186 8.186 8.071 0.115 N HA C CA CB H RESID 13 (P): ----- -0.050 0.517 0.364 1.892 ----- RESID 14 (G): -0.077 ----- -1.079 -0.016 ----- 0.240 RESID 15 (V): 2.708 0.054 0.216 -1.626 0.932 -0.082 RESID 16 (F): 3.924 0.147 -0.521 -0.793 -0.913 0.501 RESID 17 (R): 6.896 0.256 0.531 -1.355 2.388 -0.519 RESID 18 (T): 1.347 -0.413 -0.400 1.614 -0.885 -0.096 RESID 19 (R): -3.981 0.176 -0.343 0.760 2.228 -0.920 RESID 20 (G): -0.153 ----- -0.028 0.293 ----- 0.439 RESID 21 (L): -1.135 0.310 1.318 -0.138 0.250 0.013 RESID 22 (T): -3.258 0.236 -0.066 -0.102 0.940 0.844 RESID 23 (D): -0.063 0.120 0.150 -0.440 -0.805 0.145 RESID 24 (E): 0.089 0.066 1.012 0.707 0.090 -0.081 RESID 25 (E): -0.040 -0.034 -0.638 0.131 1.328 0.089 RESID 26 (Y): -0.297 0.024 -0.255 0.280 -0.866 0.072 RESID 27 (D): -0.469 0.140 0.317 -0.362 -0.069 -0.509 RESID 28 (E): 0.592 0.114 -0.106 0.046 -0.480 -0.373 RESID 29 (F): 0.898 -0.011 -0.966 0.707 -0.594 0.055 RESID 30 (K): -0.191 -0.130 0.602 0.578 0.038 0.187 RESID 31 (K): 0.606 0.128 0.575 0.150 0.061 -0.393 RESID 32 (R): 2.403 -0.033 0.153 0.147 1.083 -0.222 RESID 33 (R): -0.468 -0.349 0.922 0.255 -0.237 0.228 RESID 34 (E): 0.270 0.050 0.518 -0.227 0.098 -0.449 RESID 35 (S): -0.607 0.099 -0.134 -0.572 0.500 0.081 RESID 36 (R): 0.041 -0.057 1.546 1.157 -0.055 0.237 RESID 37 (G): 2.622 ----- -0.214 1.010 ----- 0.030 RESID 38 (G): -1.674 ----- -0.796 0.103 ----- -0.373 RESID 39 (K): -1.809 0.210 0.051 -0.648 -0.680 -0.160 RESID 40 (Y): 1.987 0.266 -0.346 1.442 0.737 -0.603 RESID 41 (S): 4.100 0.383 0.055 -0.342 2.499 -0.047 RESID 42 (I): 0.406 0.338 -0.249 -0.514 -0.305 0.047 RESID 43 (D): 0.074 0.105 0.514 -0.642 0.778 -0.929 RESID 44 (D): 2.125 -0.024 -0.888 0.460 0.755 0.058 RESID 45 (Y): -0.101 0.222 -0.043 -0.270 -0.368 0.469 RESID 46 (L): -1.533 -0.032 1.178 -0.160 -0.256 -0.230 RESID 47 (A): 1.608 0.319 1.059 -0.256 0.313 -0.853 RESID 48 (D): 2.518 0.066 0.540 0.860 -1.132 0.710 RESID 49 (R): -0.911 -0.001 0.026 -0.733 -0.661 0.158 RESID 50 (E): 1.274 0.100 -0.857 -0.485 0.527 -0.832 RESID 51 (R): 0.797 -0.002 -0.572 -0.856 0.313 0.370 RESID 52 (E): 0.087 0.142 -0.749 -0.782 0.452 -0.035 RESID 53 (E): 1.830 0.181 -1.008 -0.772 -0.043 -0.235 RESID 54 (E): 2.946 -0.044 -0.496 0.382 0.044 0.272 RESID 55 (L): 1.125 -0.046 -0.409 0.448 -0.065 0.311 RESID 56 (L): 1.810 0.211 0.242 -1.302 0.360 0.362 RESID 57 (E): 3.346 0.045 0.210 0.528 1.787 -0.115 RESID 58 (R): -3.604 -0.110 0.276 0.830 1.283 0.058 RESID 59 (D): 1.797 0.098 -1.176 -2.917 1.197 -0.081 RESID 60 (E): 1.571 0.130 -0.927 -0.171 0.924 0.212 RESID 61 (E): 1.902 0.133 -0.366 -1.430 0.485 0.776 RESID 62 (E): 5.023 -0.240 1.582 0.124 -0.851 0.560 RESID 63 (A): 2.285 -0.079 1.126 1.050 -0.517 -0.160 RESID 64 (I): -3.919 -0.172 1.324 0.210 2.489 0.000 RESID 65 (F): 3.038 -0.276 1.861 0.451 0.928 0.709 RESID 66 (G): -0.415 ----- 0.149 0.555 ----- 0.488 RESID 67 (D): 1.360 0.004 0.423 -0.025 0.150 -0.196 RESID 68 (G): 1.378 ----- 1.848 0.975 ----- 0.868 RESID 69 (F): 5.387 -0.436 0.155 1.462 0.160 0.371 RESID 70 (G): 0.367 ----- 0.415 1.247 ----- 0.610 RESID 71 (L): -0.162 0.117 0.164 -1.432 0.152 0.426 RESID 72 (K): 2.409 -0.043 -0.046 -0.325 -0.384 0.195 RESID 73 (A): 0.999 -0.405 0.294 1.016 0.998 -0.090 RESID 74 (T): -2.508 0.291 -0.045 -0.638 0.473 -0.197 RESID 75 (R): 4.158 0.359 0.741 -0.096 2.479 -0.221 RESID 76 (R): 3.592 0.011 -0.872 -0.380 0.031 -0.118 RESID 77 (S): 0.918 -0.172 -0.096 1.387 2.037 0.033 RESID 78 (R): -0.353 0.325 -1.316 -2.684 0.668 0.558 RESID 79 (K): 2.411 0.082 -0.855 -1.434 1.012 -0.187 RESID 80 (A): 3.622 0.132 -1.027 -1.644 1.192 0.566 RESID 81 (E): 1.385 0.158 -1.830 -1.293 0.169 0.672 RESID 82 (R): 0.963 0.101 0.016 0.424 1.867 0.232 RESID 83 (A): 1.513 0.006 -0.296 -0.351 -0.092 0.225 RESID 84 (K): 1.514 -0.133 -1.101 0.236 0.277 0.115 DATA CS_STAT_INFO N RMS: 2.277 ppm Count: 72 Average Difference: -0.922 +/- 2.097 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 80 Average Difference: -0.076 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.786 ppm Count: 73 Average Difference: -0.004 +/- 0.791 ppm DATA CS_STAT_INFO CA RMS: 0.925 ppm Count: 73 Average Difference: 0.058 +/- 0.929 ppm DATA CS_STAT_INFO CB RMS: 1.014 ppm Count: 66 Average Difference: -0.437 +/- 0.922 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 72 Average Difference: -0.055 +/- 0.411 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 12 (R): N 121.400 121.400 121.300 0.100 RESID 12 (R): HA 4.640 4.640 4.230 0.410 RESID 12 (R): C 174.242 174.242 173.860 0.382 RESID 12 (R): CA 53.900 53.900 55.780 -1.880 RESID 12 (R): CB 30.400 30.400 29.884 0.516 RESID 12 (R): H 8.140 8.140 8.376 -0.236 RESID 13 (P): HA 4.457 4.457 4.480 -0.023 RESID 13 (P): C 177.524 177.524 176.776 0.748 RESID 13 (P): CA 63.259 63.259 62.075 1.184 RESID 13 (P): CB 32.067 32.067 32.561 -0.494 RESID 14 (G): N 109.192 109.192 108.547 0.645 RESID 14 (G): C 174.227 174.227 174.985 -0.758 RESID 14 (G): CA 45.497 45.497 45.562 -0.065 RESID 14 (G): H 8.467 8.467 8.438 0.029 RESID 15 (V): N 119.157 119.157 114.175 4.982 RESID 15 (V): HA 4.081 4.081 3.886 0.195 RESID 15 (V): C 175.986 175.986 175.649 0.337 RESID 15 (V): CA 62.529 62.529 64.066 -1.537 RESID 15 (V): CB 32.491 32.491 31.620 0.871 RESID 15 (V): H 7.837 7.837 7.640 0.197 RESID 16 (F): N 123.110 123.110 112.725 10.385 RESID 16 (F): HA 4.614 4.614 4.992 -0.378 RESID 16 (F): C 175.804 175.804 174.651 1.153 RESID 16 (F): CA 58.398 58.398 55.194 3.204 RESID 16 (F): CB 39.475 39.475 38.216 1.259 RESID 16 (F): H 8.265 8.265 7.284 0.981 RESID 17 (R): N 122.074 122.074 122.842 -0.768 RESID 17 (R): HA 4.323 4.323 4.440 -0.117 RESID 17 (R): C 176.452 176.452 176.935 -0.483 RESID 17 (R): CA 56.710 56.710 56.255 0.455 RESID 17 (R): CB 30.937 30.937 29.749 1.188 RESID 17 (R): H 8.155 8.155 7.710 0.445 RESID 18 (T): N 114.223 114.223 115.301 -1.078 RESID 18 (T): HA 4.231 4.231 4.131 0.100 RESID 18 (T): C 174.348 174.348 175.740 -1.392 RESID 18 (T): CA 62.410 62.410 63.357 -0.947 RESID 18 (T): CB 69.509 69.509 69.193 0.316 RESID 18 (T): H 8.015 8.015 8.433 -0.418 RESID 19 (R): N 120.957 120.957 120.259 0.698 RESID 19 (R): HA 4.323 4.323 3.942 0.381 RESID 19 (R): C 175.986 175.986 175.512 0.474 RESID 19 (R): CA 56.093 56.093 56.692 -0.599 RESID 19 (R): CB 30.480 30.480 29.090 1.390 RESID 19 (R): H 8.080 8.080 8.355 -0.275 RESID 20 (G): N 107.963 107.963 105.631 2.332 RESID 20 (G): C 173.802 173.802 174.550 -0.748 RESID 20 (G): CA 45.273 45.273 44.845 0.428 RESID 20 (G): H 8.241 8.241 7.808 0.433 RESID 21 (L): N 121.181 121.181 122.503 -1.322 RESID 21 (L): HA 4.770 4.770 4.276 0.494 RESID 21 (L): C 178.414 178.414 177.020 1.394 RESID 21 (L): CA 54.677 54.677 55.522 -0.845 RESID 21 (L): CB 43.142 43.142 42.613 0.529 RESID 21 (L): H 7.967 7.967 7.629 0.338 RESID 22 (T): N 114.494 114.494 116.456 -1.962 RESID 22 (T): HA 4.558 4.558 4.420 0.138 RESID 22 (T): C 175.359 175.359 175.352 0.007 RESID 22 (T): CA 61.316 61.316 60.813 0.503 RESID 22 (T): CB 71.015 71.015 70.264 0.751 RESID 22 (T): H 9.075 9.075 8.002 1.073 RESID 23 (D): N 121.204 121.204 121.006 0.198 RESID 23 (D): HA 4.485 4.485 4.318 0.167 RESID 23 (D): C 178.697 178.697 178.376 0.321 RESID 23 (D): CA 58.315 58.315 58.181 0.134 RESID 23 (D): CB 39.931 39.931 40.778 -0.847 RESID 23 (D): H 8.943 8.943 8.825 0.118 RESID 24 (E): N 119.241 119.241 118.135 1.106 RESID 24 (E): HA 4.199 4.199 4.115 0.084 RESID 24 (E): C 179.911 179.911 179.318 0.593 RESID 24 (E): CA 59.973 59.973 59.596 0.377 RESID 24 (E): CB 29.306 29.306 29.140 0.166 RESID 24 (E): H 8.741 8.741 8.751 -0.010 RESID 25 (E): N 121.151 121.151 120.458 0.693 RESID 25 (E): HA 4.200 4.200 4.265 -0.065 RESID 25 (E): C 178.394 178.394 179.192 -0.798 RESID 25 (E): CA 59.178 59.178 58.965 0.213 RESID 25 (E): CB 30.873 30.873 29.550 1.323 RESID 25 (E): H 7.801 7.801 7.686 0.115 RESID 26 (Y): N 120.692 120.692 120.764 -0.072 RESID 26 (Y): HA 4.184 4.184 4.104 0.080 RESID 26 (Y): C 177.483 177.483 177.737 -0.254 RESID 26 (Y): CA 61.924 61.924 61.369 0.555 RESID 26 (Y): CB 37.837 37.837 38.589 -0.752 RESID 26 (Y): H 8.897 8.897 8.830 0.067 RESID 27 (D): N 118.898 118.898 119.606 -0.708 RESID 27 (D): HA 4.338 4.338 4.270 0.068 RESID 27 (D): C 178.535 178.535 177.965 0.570 RESID 27 (D): CA 57.864 57.864 57.620 0.244 RESID 27 (D): CB 40.797 40.797 40.696 0.101 RESID 27 (D): H 8.135 8.135 8.332 -0.197 RESID 28 (E): N 121.020 121.020 120.629 0.391 RESID 28 (E): HA 4.101 4.101 4.077 0.024 RESID 28 (E): C 178.394 178.394 178.662 -0.268 RESID 28 (E): CA 59.450 59.450 59.066 0.384 RESID 28 (E): CB 29.231 29.231 29.490 -0.259 RESID 28 (E): H 7.655 7.655 8.071 -0.416 RESID 29 (F): N 121.567 121.567 120.694 0.873 RESID 29 (F): HA 3.765 3.765 3.966 -0.201 RESID 29 (F): C 176.169 176.169 177.129 -0.960 RESID 29 (F): CA 61.371 61.371 60.716 0.655 RESID 29 (F): CB 37.588 37.588 38.404 -0.816 RESID 29 (F): H 8.471 8.471 8.423 0.048 RESID 30 (K): N 118.916 118.916 119.369 -0.453 RESID 30 (K): HA 3.137 3.137 3.356 -0.219 RESID 30 (K): C 179.445 179.445 178.779 0.666 RESID 30 (K): CA 60.346 60.346 59.953 0.394 RESID 30 (K): CB 31.992 31.992 31.974 0.019 RESID 30 (K): H 8.287 8.287 8.084 0.203 RESID 31 (K): N 120.113 120.113 118.794 1.319 RESID 31 (K): HA 4.018 4.018 3.865 0.153 RESID 31 (K): C 179.918 179.918 179.154 0.764 RESID 31 (K): CA 59.700 59.700 59.879 -0.179 RESID 31 (K): CB 32.300 32.300 32.192 0.108 RESID 31 (K): H 7.690 7.690 8.193 -0.503 RESID 32 (R): N 121.200 121.200 118.174 3.026 RESID 32 (R): HA 3.893 3.893 3.834 0.059 RESID 32 (R): C 178.990 178.990 178.308 0.682 RESID 32 (R): CA 59.452 59.452 59.294 0.159 RESID 32 (R): CB 31.284 31.284 30.137 1.147 RESID 32 (R): H 8.299 8.299 8.172 0.127 RESID 33 (R): N 120.223 120.223 120.164 0.059 RESID 33 (R): HA 3.698 3.698 3.967 -0.269 RESID 33 (R): C 178.697 178.697 178.053 0.644 RESID 33 (R): CA 59.607 59.607 59.170 0.437 RESID 33 (R): CB 29.570 29.570 29.840 -0.270 RESID 33 (R): H 8.704 8.704 8.152 0.552 RESID 34 (E): N 119.860 119.860 119.333 0.527 RESID 34 (E): HA 4.046 4.046 3.988 0.058 RESID 34 (E): C 179.850 179.850 179.325 0.525 RESID 34 (E): CA 59.210 59.210 59.199 0.011 RESID 34 (E): CB 29.380 29.380 28.947 0.433 RESID 34 (E): H 7.941 7.941 8.439 -0.498 RESID 35 (S): N 115.261 115.261 115.913 -0.652 RESID 35 (S): HA 4.378 4.378 4.185 0.193 RESID 35 (S): C 175.339 175.339 175.651 -0.312 RESID 35 (S): CA 60.068 60.068 60.800 -0.732 RESID 35 (S): CB 63.321 63.321 63.098 0.223 RESID 35 (S): H 7.813 7.813 7.637 0.176 RESID 36 (R): N 119.557 119.557 119.266 0.291 RESID 36 (R): HA 4.439 4.439 4.389 0.050 RESID 36 (R): C 177.524 177.524 175.884 1.640 RESID 36 (R): CA 55.794 55.794 55.013 0.781 RESID 36 (R): CB 30.276 30.276 29.954 0.322 RESID 36 (R): H 7.459 7.459 7.178 0.281 RESID 37 (G): N 109.722 109.722 106.403 3.319 RESID 37 (G): C 175.117 175.117 174.939 0.178 RESID 37 (G): CA 46.691 46.691 45.521 1.170 RESID 37 (G): H 7.981 7.981 8.210 -0.229 RESID 38 (G): N 104.904 104.904 106.190 -1.286 RESID 38 (G): C 174.489 174.489 175.182 -0.693 RESID 38 (G): CA 45.012 45.012 44.977 0.035 RESID 38 (G): H 8.271 8.271 8.622 -0.351 RESID 39 (K): N 122.169 122.169 123.920 -1.751 RESID 39 (K): HA 4.515 4.515 4.384 0.131 RESID 39 (K): C 174.995 174.995 175.137 -0.142 RESID 39 (K): CA 55.622 55.622 56.129 -0.507 RESID 39 (K): CB 30.846 30.846 31.523 -0.677 RESID 39 (K): H 7.471 7.471 7.619 -0.148 RESID 40 (Y): N 123.749 123.749 122.946 0.803 RESID 40 (Y): HA 4.893 4.893 4.639 0.254 RESID 40 (Y): C 173.883 173.883 173.977 -0.094 RESID 40 (Y): CA 58.629 58.629 57.331 1.298 RESID 40 (Y): CB 40.871 40.871 40.530 0.341 RESID 40 (Y): H 7.687 7.687 8.083 -0.396 RESID 41 (S): N 124.561 124.561 120.803 3.758 RESID 41 (S): HA 5.061 5.061 4.651 0.410 RESID 41 (S): C 175.258 175.258 174.508 0.750 RESID 41 (S): CA 56.913 56.913 57.137 -0.224 RESID 41 (S): CB 67.136 67.136 64.799 2.337 RESID 41 (S): H 9.246 9.246 7.941 1.305 RESID 42 (I): N 122.298 122.298 120.921 1.377 RESID 42 (I): HA 3.384 3.384 3.441 -0.057 RESID 42 (I): C 176.573 176.573 176.357 0.216 RESID 42 (I): CA 63.317 63.317 63.156 0.161 RESID 42 (I): CB 37.290 37.290 38.086 -0.796 RESID 42 (I): H 8.848 8.848 8.218 0.630 RESID 43 (D): N 118.987 118.987 120.281 -1.294 RESID 43 (D): HA 4.317 4.317 4.242 0.075 RESID 43 (D): C 178.940 178.940 177.904 1.036 RESID 43 (D): CA 57.809 57.809 57.904 -0.095 RESID 43 (D): CB 40.722 40.722 40.066 0.657 RESID 43 (D): H 7.673 7.673 7.790 -0.117 RESID 44 (D): N 121.961 121.961 120.429 1.532 RESID 44 (D): HA 4.259 4.259 4.351 -0.092 RESID 44 (D): C 177.564 177.564 177.939 -0.375 RESID 44 (D): CA 57.624 57.624 56.996 0.628 RESID 44 (D): CB 41.244 41.244 40.800 0.444 RESID 44 (D): H 7.610 7.610 8.030 -0.420 RESID 45 (Y): N 121.352 121.352 121.807 -0.455 RESID 45 (Y): HA 4.676 4.676 4.528 0.148 RESID 45 (Y): C 177.362 177.362 177.939 -0.577 RESID 45 (Y): CA 60.703 60.703 61.250 -0.547 RESID 45 (Y): CB 38.747 38.747 38.797 -0.050 RESID 45 (Y): H 7.750 7.750 7.224 0.526 RESID 46 (L): N 118.650 118.650 118.782 -0.132 RESID 46 (L): HA 3.697 3.697 3.781 -0.084 RESID 46 (L): C 179.850 179.850 178.919 0.931 RESID 46 (L): CA 57.807 57.807 57.435 0.371 RESID 46 (L): CB 41.205 41.205 41.415 -0.210 RESID 46 (L): H 8.544 8.544 8.874 -0.330 RESID 47 (A): N 121.991 121.991 121.659 0.332 RESID 47 (A): HA 4.190 4.190 3.973 0.217 RESID 47 (A): C 180.457 180.457 179.412 1.045 RESID 47 (A): CA 55.048 55.048 55.156 -0.108 RESID 47 (A): CB 18.337 18.337 18.120 0.217 RESID 47 (A): H 7.716 7.716 8.331 -0.615 RESID 48 (D): N 120.788 120.788 118.661 2.127 RESID 48 (D): HA 4.505 4.505 4.414 0.091 RESID 48 (D): C 178.596 178.596 178.196 0.400 RESID 48 (D): CA 57.361 57.361 56.813 0.548 RESID 48 (D): CB 40.076 40.076 41.170 -1.095 RESID 48 (D): H 8.316 8.316 7.637 0.679 RESID 49 (R): N 120.274 120.274 120.446 -0.172 RESID 49 (R): HA 3.952 3.952 4.022 -0.070 RESID 49 (R): C 178.454 178.454 178.388 0.066 RESID 49 (R): CA 58.133 58.133 58.778 -0.645 RESID 49 (R): CB 29.231 29.231 29.937 -0.706 RESID 49 (R): H 8.459 8.459 8.274 0.185 RESID 50 (E): N 118.834 118.834 118.164 0.670 RESID 50 (E): HA 4.101 4.101 4.044 0.057 RESID 50 (E): C 178.353 178.353 178.777 -0.424 RESID 50 (E): CA 58.928 58.928 59.181 -0.253 RESID 50 (E): CB 29.530 29.530 28.983 0.547 RESID 50 (E): H 7.734 7.734 7.851 -0.117 RESID 51 (R): N 119.239 119.239 117.746 1.493 RESID 51 (R): HA 4.240 4.240 4.137 0.103 RESID 51 (R): C 178.370 178.370 178.819 -0.449 RESID 51 (R): CA 58.105 58.105 58.871 -0.766 RESID 51 (R): CB 30.649 30.649 30.258 0.391 RESID 51 (R): H 7.694 7.694 7.266 0.428 RESID 52 (E): N 119.667 119.667 119.999 -0.332 RESID 52 (E): HA 4.099 4.099 3.971 0.128 RESID 52 (E): C 178.370 178.370 178.717 -0.347 RESID 52 (E): CA 58.538 58.538 59.302 -0.764 RESID 52 (E): CB 29.661 29.661 29.101 0.560 RESID 52 (E): H 8.299 8.299 8.300 -0.001 RESID 53 (E): N 119.152 119.152 118.324 0.828 RESID 53 (E): HA 4.210 4.210 4.067 0.143 RESID 53 (E): C 177.740 177.740 178.707 -0.967 RESID 53 (E): CA 58.172 58.172 59.036 -0.864 RESID 53 (E): CB 29.530 29.530 29.085 0.445 RESID 53 (E): H 8.098 8.098 7.873 0.225 RESID 54 (E): N 120.097 120.097 116.017 4.080 RESID 54 (E): HA 4.212 4.212 4.306 -0.094 RESID 54 (E): C 177.443 177.443 177.614 -0.171 RESID 54 (E): CA 58.081 58.081 57.814 0.267 RESID 54 (E): CB 29.788 29.788 29.875 -0.087 RESID 54 (E): H 7.968 7.968 7.902 0.066 RESID 55 (L): N 120.563 120.563 119.177 1.386 RESID 55 (L): HA 4.288 4.288 4.404 -0.116 RESID 55 (L): C 177.735 177.735 177.693 0.042 RESID 55 (L): CA 56.070 56.070 55.115 0.955 RESID 55 (L): CB 42.062 42.062 42.349 -0.287 RESID 55 (L): H 7.905 7.905 7.167 0.738 RESID 56 (L): N 121.250 121.250 119.813 1.437 RESID 56 (L): HA 4.312 4.312 4.132 0.180 RESID 56 (L): C 177.726 177.726 176.946 0.780 RESID 56 (L): CA 55.979 55.979 55.292 0.687 RESID 56 (L): CB 42.635 42.635 41.997 0.638 RESID 56 (L): H 7.859 7.859 7.711 0.148 RESID 57 (E): N 120.632 120.632 116.898 3.734 RESID 57 (E): HA 4.283 4.283 4.078 0.205 RESID 57 (E): C 176.553 176.553 175.661 0.892 RESID 57 (E): CA 57.076 57.076 57.425 -0.349 RESID 57 (E): CB 30.052 30.052 29.662 0.390 RESID 57 (E): H 8.153 8.153 8.579 -0.426 RESID 58 (R): N 121.282 121.282 121.153 0.129 RESID 58 (R): HA 4.372 4.372 4.460 -0.088 RESID 58 (R): C 176.169 176.169 175.059 1.110 RESID 58 (R): CA 56.344 56.344 56.269 0.075 RESID 58 (R): CB 31.102 31.102 30.781 0.321 RESID 58 (R): H 8.146 8.146 8.492 -0.346 RESID 59 (D): N 121.619 121.619 119.051 2.568 RESID 59 (D): HA 4.639 4.639 4.702 -0.063 RESID 59 (D): C 176.553 176.553 176.837 -0.284 RESID 59 (D): CA 54.768 54.768 55.632 -0.864 RESID 59 (D): CB 41.256 41.256 41.751 -0.494 RESID 59 (D): H 8.386 8.386 8.432 -0.046 RESID 60 (E): N 121.214 121.214 119.973 1.241 RESID 60 (E): HA 4.273 4.273 4.219 0.054 RESID 60 (E): C 176.876 176.876 177.386 -0.510 RESID 60 (E): CA 57.361 57.361 58.321 -0.960 RESID 60 (E): CB 30.425 30.425 29.125 1.300 RESID 60 (E): H 8.372 8.372 8.406 -0.034 RESID 61 (E): N 121.077 121.077 120.836 0.241 RESID 61 (E): HA 4.210 4.210 4.014 0.196 RESID 61 (E): C 176.832 176.832 176.597 0.235 RESID 61 (E): CA 57.734 57.734 58.167 -0.433 RESID 61 (E): CB 30.425 30.425 29.904 0.521 RESID 61 (E): H 8.384 8.384 8.150 0.234 RESID 62 (E): N 121.155 121.155 117.569 3.586 RESID 62 (E): HA 4.249 4.249 3.532 0.717 RESID 62 (E): C 176.432 176.432 174.376 2.056 RESID 62 (E): CA 57.137 57.137 55.769 1.368 RESID 62 (E): CB 30.425 30.425 29.470 0.955 RESID 62 (E): H 8.300 8.300 7.943 0.357 RESID 63 (A): N 124.607 124.607 126.792 -2.185 RESID 63 (A): HA 4.293 4.293 4.246 0.047 RESID 63 (A): C 177.483 177.483 176.518 0.965 RESID 63 (A): CA 52.915 52.915 53.420 -0.505 RESID 63 (A): CB 19.070 19.070 17.562 1.508 RESID 63 (A): H 8.178 8.178 8.631 -0.453 RESID 64 (I): N 118.941 118.941 117.566 1.375 RESID 64 (I): HA 4.076 4.076 4.130 -0.054 RESID 64 (I): C 176.047 176.047 177.066 -1.019 RESID 64 (I): CA 61.342 61.342 62.477 -1.135 RESID 64 (I): CB 38.700 38.700 39.081 -0.381 RESID 64 (I): H 7.872 7.872 8.218 -0.346 RESID 65 (F): N 122.809 122.809 117.770 5.039 RESID 65 (F): HA 4.615 4.615 4.912 -0.297 RESID 65 (F): C 176.270 176.270 176.069 0.201 RESID 65 (F): CA 57.807 57.807 57.164 0.643 RESID 65 (F): CB 39.827 39.827 39.045 0.782 RESID 65 (F): H 8.188 8.188 8.187 0.001 RESID 66 (G): N 110.278 110.278 108.932 1.346 RESID 66 (G): C 173.802 173.802 172.091 1.711 RESID 66 (G): CA 45.391 45.391 44.499 0.892 RESID 66 (G): H 8.213 8.213 7.307 0.906 RESID 67 (D): N 120.510 120.510 121.909 -1.399 RESID 67 (D): HA 4.599 4.599 4.493 0.106 RESID 67 (D): C 176.897 176.897 177.073 -0.176 RESID 67 (D): CA 54.425 54.425 55.113 -0.688 RESID 67 (D): CB 41.265 41.265 40.612 0.653 RESID 67 (D): H 8.254 8.254 8.427 -0.173 RESID 68 (G): N 108.789 108.789 111.309 -2.520 RESID 68 (G): C 174.307 174.307 173.644 0.663 RESID 68 (G): CA 46.020 46.020 44.785 1.235 RESID 68 (G): H 8.342 8.342 8.247 0.095 RESID 69 (F): N 119.903 119.903 117.156 2.747 RESID 69 (F): HA 4.599 4.599 4.628 -0.029 RESID 69 (F): C 176.432 176.432 175.976 0.456 RESID 69 (F): CA 58.146 58.146 57.997 0.149 RESID 69 (F): CB 39.339 39.339 39.124 0.215 RESID 69 (F): H 8.178 8.178 8.202 -0.024 RESID 70 (G): N 110.089 110.089 110.359 -0.270 RESID 70 (G): C 174.227 174.227 175.329 -1.102 RESID 70 (G): CA 45.628 45.628 46.003 -0.375 RESID 70 (G): H 8.382 8.382 7.356 1.026 RESID 71 (L): N 121.600 121.600 119.726 1.874 RESID 71 (L): HA 4.290 4.290 4.377 -0.087 RESID 71 (L): C 177.645 177.645 176.611 1.034 RESID 71 (L): CA 55.500 55.500 56.724 -1.224 RESID 71 (L): CB 42.400 42.400 43.086 -0.686 RESID 71 (L): H 8.069 8.069 8.273 -0.204 RESID 72 (K): N 121.214 121.214 117.099 4.115 RESID 72 (K): HA 4.283 4.283 4.499 -0.216 RESID 72 (K): C 176.553 176.553 174.528 2.025 RESID 72 (K): CA 56.594 56.594 55.511 1.083 RESID 72 (K): CB 32.765 32.765 34.863 -2.098 RESID 72 (K): H 8.372 8.372 8.017 0.355 RESID 73 (A): N 124.187 124.187 123.219 0.968 RESID 73 (A): HA 4.347 4.347 4.711 -0.364 RESID 73 (A): C 178.009 178.009 176.703 1.306 RESID 73 (A): CA 52.597 52.597 51.727 0.870 RESID 73 (A): CB 19.239 19.239 20.816 -1.577 RESID 73 (A): H 8.188 8.188 8.253 -0.065 RESID 74 (T): N 112.973 112.973 110.176 2.797 RESID 74 (T): HA 4.339 4.339 4.066 0.273 RESID 74 (T): C 174.753 174.753 174.301 0.452 RESID 74 (T): CA 62.046 62.046 62.819 -0.773 RESID 74 (T): CB 69.779 69.779 67.623 2.156 RESID 74 (T): H 8.054 8.054 8.368 -0.314 RESID 75 (R): N 123.112 123.112 121.881 1.231 RESID 75 (R): HA 4.371 4.371 4.275 0.096 RESID 75 (R): C 176.411 176.411 175.653 0.758 RESID 75 (R): CA 56.801 56.801 56.188 0.613 RESID 75 (R): CB 30.798 30.798 29.093 1.705 RESID 75 (R): H 8.296 8.296 8.420 -0.124 RESID 76 (R): N 121.977 121.977 121.974 0.003 RESID 76 (R): HA 4.362 4.362 4.559 -0.197 RESID 76 (R): C 176.411 176.411 176.054 0.357 RESID 76 (R): CA 56.689 56.689 55.151 1.538 RESID 76 (R): CB 30.873 30.873 32.267 -1.394 RESID 76 (R): H 8.360 8.360 8.044 0.316 RESID 77 (S): N 116.981 116.981 121.600 -4.619 RESID 77 (S): HA 4.483 4.483 4.567 -0.084 RESID 77 (S): C 174.672 174.672 174.904 -0.232 RESID 77 (S): CA 58.497 58.497 58.049 0.448 RESID 77 (S): CB 63.839 63.839 62.529 1.310 RESID 77 (S): H 8.325 8.325 8.879 -0.554 RESID 78 (R): N 123.324 123.324 124.234 -0.910 RESID 78 (R): HA 4.377 4.377 4.049 0.328 RESID 78 (R): C 176.492 176.492 177.588 -1.096 RESID 78 (R): CA 56.619 56.619 59.557 -2.938 RESID 78 (R): CB 30.873 30.873 30.356 0.517 RESID 78 (R): H 8.421 8.421 7.892 0.529 RESID 79 (K): N 122.352 122.352 118.920 3.432 RESID 79 (K): HA 4.266 4.266 4.479 -0.213 RESID 79 (K): C 176.472 176.472 177.976 -1.504 RESID 79 (K): CA 57.076 57.076 58.253 -1.177 RESID 79 (K): CB 33.186 33.186 32.273 0.913 RESID 79 (K): H 8.300 8.300 8.486 -0.186 RESID 80 (A): N 124.816 124.816 120.311 4.505 RESID 80 (A): HA 4.308 4.308 4.251 0.057 RESID 80 (A): C 177.787 177.787 178.390 -0.603 RESID 80 (A): CA 52.597 52.597 54.013 -1.416 RESID 80 (A): CB 19.180 19.180 18.284 0.896 RESID 80 (A): H 8.269 8.269 7.779 0.490 RESID 81 (E): N 120.243 120.243 118.932 1.311 RESID 81 (E): HA 4.278 4.278 4.368 -0.090 RESID 81 (E): C 176.614 176.614 177.516 -0.902 RESID 81 (E): CA 56.893 56.893 57.362 -0.469 RESID 81 (E): CB 30.374 30.374 31.028 -0.654 RESID 81 (E): H 8.283 8.283 7.511 0.772 RESID 82 (R): N 121.743 121.743 120.440 1.303 RESID 82 (R): HA 4.378 4.378 4.526 -0.148 RESID 82 (R): C 175.946 175.946 176.746 -0.800 RESID 82 (R): CA 56.047 56.047 53.901 2.146 RESID 82 (R): CB 30.757 30.757 28.041 2.716 RESID 82 (R): H 8.256 8.256 8.600 -0.344 RESID 83 (A): N 125.049 125.049 125.256 -0.207 RESID 83 (A): HA 4.313 4.313 4.227 0.086 RESID 83 (A): C 177.322 177.322 177.167 0.155 RESID 83 (A): CA 52.872 52.872 53.437 -0.565 RESID 83 (A): CB 19.239 19.239 19.745 -0.506 RESID 83 (A): H 8.241 8.241 7.819 0.422 RESID 84 (K): N 121.088 121.088 118.678 2.410 RESID 84 (K): HA 4.286 4.286 4.468 -0.182 RESID 84 (K): C 175.460 175.460 175.372 0.088 RESID 84 (K): CA 56.316 56.316 56.216 0.100 RESID 84 (K): CB 32.923 32.923 32.825 0.098 RESID 84 (K): H 8.186 8.186 8.034 0.152 N HA C CA CB H RESID 13 (P): ----- -0.023 0.748 1.184 -0.494 ----- RESID 14 (G): 0.645 ----- -0.758 -0.065 ----- 0.029 RESID 15 (V): 4.982 0.195 0.337 -1.537 0.871 0.197 RESID 16 (F): 10.385 -0.378 1.153 3.204 1.259 0.981 RESID 17 (R): -0.768 -0.117 -0.483 0.455 1.188 0.445 RESID 18 (T): -1.078 0.100 -1.392 -0.947 0.316 -0.418 RESID 19 (R): 0.698 0.381 0.474 -0.599 1.390 -0.275 RESID 20 (G): 2.332 ----- -0.748 0.428 ----- 0.433 RESID 21 (L): -1.322 0.494 1.394 -0.845 0.529 0.338 RESID 22 (T): -1.962 0.138 0.007 0.503 0.751 1.073 RESID 23 (D): 0.198 0.167 0.321 0.134 -0.847 0.118 RESID 24 (E): 1.106 0.084 0.593 0.377 0.166 -0.010 RESID 25 (E): 0.693 -0.065 -0.798 0.213 1.323 0.115 RESID 26 (Y): -0.072 0.080 -0.254 0.555 -0.752 0.067 RESID 27 (D): -0.708 0.068 0.570 0.244 0.101 -0.197 RESID 28 (E): 0.391 0.024 -0.268 0.384 -0.259 -0.416 RESID 29 (F): 0.873 -0.201 -0.960 0.655 -0.816 0.048 RESID 30 (K): -0.453 -0.219 0.666 0.394 0.019 0.203 RESID 31 (K): 1.319 0.153 0.764 -0.179 0.108 -0.503 RESID 32 (R): 3.026 0.059 0.682 0.159 1.147 0.127 RESID 33 (R): 0.059 -0.269 0.644 0.437 -0.270 0.552 RESID 34 (E): 0.527 0.058 0.525 0.011 0.433 -0.498 RESID 35 (S): -0.652 0.193 -0.312 -0.732 0.223 0.176 RESID 36 (R): 0.291 0.050 1.640 0.781 0.322 0.281 RESID 37 (G): 3.319 ----- 0.178 1.170 ----- -0.229 RESID 38 (G): -1.286 ----- -0.693 0.035 ----- -0.351 RESID 39 (K): -1.751 0.131 -0.142 -0.507 -0.677 -0.148 RESID 40 (Y): 0.803 0.254 -0.094 1.298 0.341 -0.396 RESID 41 (S): 3.758 0.410 0.750 -0.224 2.337 1.305 RESID 42 (I): 1.377 -0.057 0.216 0.161 -0.796 0.630 RESID 43 (D): -1.294 0.075 1.036 -0.095 0.657 -0.117 RESID 44 (D): 1.532 -0.092 -0.375 0.628 0.444 -0.420 RESID 45 (Y): -0.455 0.148 -0.577 -0.547 -0.050 0.526 RESID 46 (L): -0.132 -0.084 0.931 0.371 -0.210 -0.330 RESID 47 (A): 0.332 0.217 1.045 -0.108 0.217 -0.615 RESID 48 (D): 2.127 0.091 0.400 0.548 -1.095 0.679 RESID 49 (R): -0.172 -0.070 0.066 -0.645 -0.706 0.185 RESID 50 (E): 0.670 0.057 -0.424 -0.253 0.547 -0.117 RESID 51 (R): 1.493 0.103 -0.449 -0.766 0.391 0.428 RESID 52 (E): -0.332 0.128 -0.347 -0.764 0.560 -0.001 RESID 53 (E): 0.828 0.143 -0.967 -0.864 0.445 0.225 RESID 54 (E): 4.080 -0.094 -0.171 0.267 -0.087 0.066 RESID 55 (L): 1.386 -0.116 0.042 0.955 -0.287 0.738 RESID 56 (L): 1.437 0.180 0.780 0.687 0.638 0.148 RESID 57 (E): 3.734 0.205 0.892 -0.349 0.390 -0.426 RESID 58 (R): 0.129 -0.088 1.110 0.075 0.321 -0.346 RESID 59 (D): 2.568 -0.063 -0.284 -0.864 -0.494 -0.046 RESID 60 (E): 1.241 0.054 -0.510 -0.960 1.300 -0.034 RESID 61 (E): 0.241 0.196 0.235 -0.433 0.521 0.234 RESID 62 (E): 3.586 0.717 2.056 1.368 0.955 0.357 RESID 63 (A): -2.185 0.047 0.965 -0.505 1.508 -0.453 RESID 64 (I): 1.375 -0.054 -1.019 -1.135 -0.381 -0.346 RESID 65 (F): 5.039 -0.297 0.201 0.643 0.782 0.001 RESID 66 (G): 1.346 ----- 1.711 0.892 ----- 0.906 RESID 67 (D): -1.399 0.106 -0.176 -0.688 0.653 -0.173 RESID 68 (G): -2.520 ----- 0.663 1.235 ----- 0.095 RESID 69 (F): 2.747 -0.029 0.456 0.149 0.215 -0.024 RESID 70 (G): -0.270 ----- -1.102 -0.375 ----- 1.026 RESID 71 (L): 1.874 -0.087 1.034 -1.224 -0.686 -0.204 RESID 72 (K): 4.115 -0.216 2.025 1.083 -2.098 0.355 RESID 73 (A): 0.968 -0.364 1.306 0.870 -1.577 -0.065 RESID 74 (T): 2.797 0.273 0.452 -0.773 2.156 -0.314 RESID 75 (R): 1.231 0.096 0.758 0.613 1.705 -0.124 RESID 76 (R): 0.003 -0.197 0.357 1.538 -1.394 0.316 RESID 77 (S): -4.619 -0.084 -0.232 0.448 1.310 -0.554 RESID 78 (R): -0.910 0.328 -1.096 -2.938 0.517 0.529 RESID 79 (K): 3.432 -0.213 -1.504 -1.177 0.913 -0.186 RESID 80 (A): 4.505 0.057 -0.603 -1.416 0.896 0.490 RESID 81 (E): 1.311 -0.090 -0.902 -0.469 -0.654 0.772 RESID 82 (R): 1.303 -0.148 -0.800 2.146 2.716 -0.344 RESID 83 (A): -0.207 0.086 0.155 -0.565 -0.506 0.422 RESID 84 (K): 2.410 -0.182 0.088 0.100 0.098 0.152 DATA CS_STAT_INFO N RMS: 2.374 ppm Count: 72 Average Difference: -1.002 +/- 2.167 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 80 Average Difference: -0.098 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.816 ppm Count: 73 Average Difference: -0.169 +/- 0.804 ppm DATA CS_STAT_INFO CA RMS: 0.938 ppm Count: 73 Average Difference: -0.027 +/- 0.944 ppm DATA CS_STAT_INFO CB RMS: 0.943 ppm Count: 66 Average Difference: -0.289 +/- 0.904 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 72 Average Difference: -0.095 +/- 0.430 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 12 (R): N 121.400 121.400 122.994 -1.594 RESID 12 (R): HA 4.640 4.640 4.664 -0.024 RESID 12 (R): C 174.242 174.242 174.467 -0.225 RESID 12 (R): CA 53.900 53.900 54.931 -1.031 RESID 12 (R): CB 30.400 30.400 30.820 -0.420 RESID 12 (R): H 8.140 8.140 8.409 -0.269 RESID 13 (P): HA 4.457 4.457 4.652 -0.195 RESID 13 (P): C 177.524 177.524 176.581 0.943 RESID 13 (P): CA 63.259 63.259 62.267 0.993 RESID 13 (P): CB 32.067 32.067 32.570 -0.503 RESID 14 (G): N 109.192 109.192 107.932 1.260 RESID 14 (G): C 174.227 174.227 174.659 -0.432 RESID 14 (G): CA 45.497 45.497 45.016 0.481 RESID 14 (G): H 8.467 8.467 8.220 0.247 RESID 15 (V): N 119.157 119.157 118.884 0.273 RESID 15 (V): HA 4.081 4.081 4.046 0.035 RESID 15 (V): C 175.986 175.986 176.496 -0.510 RESID 15 (V): CA 62.529 62.529 63.538 -1.008 RESID 15 (V): CB 32.491 32.491 32.186 0.305 RESID 15 (V): H 7.837 7.837 8.195 -0.358 RESID 16 (F): N 123.110 123.110 121.656 1.454 RESID 16 (F): HA 4.614 4.614 4.688 -0.074 RESID 16 (F): C 175.804 175.804 174.859 0.945 RESID 16 (F): CA 58.398 58.398 56.740 1.658 RESID 16 (F): CB 39.475 39.475 39.121 0.354 RESID 16 (F): H 8.265 8.265 7.967 0.298 RESID 17 (R): N 122.074 122.074 125.700 -3.626 RESID 17 (R): HA 4.323 4.323 4.312 0.011 RESID 17 (R): C 176.452 176.452 175.388 1.064 RESID 17 (R): CA 56.710 56.710 55.023 1.687 RESID 17 (R): CB 30.937 30.937 32.041 -1.104 RESID 17 (R): H 8.155 8.155 7.869 0.286 RESID 18 (T): N 114.223 114.223 113.591 0.632 RESID 18 (T): HA 4.231 4.231 4.206 0.025 RESID 18 (T): C 174.348 174.348 175.147 -0.799 RESID 18 (T): CA 62.410 62.410 62.159 0.251 RESID 18 (T): CB 69.509 69.509 68.740 0.769 RESID 18 (T): H 8.015 8.015 8.198 -0.183 RESID 19 (R): N 120.957 120.957 125.052 -4.095 RESID 19 (R): HA 4.323 4.323 4.216 0.107 RESID 19 (R): C 175.986 175.986 176.208 -0.222 RESID 19 (R): CA 56.093 56.093 55.330 0.763 RESID 19 (R): CB 30.480 30.480 27.835 2.645 RESID 19 (R): H 8.080 8.080 8.687 -0.607 RESID 20 (G): N 107.963 107.963 108.110 -0.147 RESID 20 (G): C 173.802 173.802 173.692 0.110 RESID 20 (G): CA 45.273 45.273 44.982 0.291 RESID 20 (G): H 8.241 8.241 7.926 0.315 RESID 21 (L): N 121.181 121.181 121.322 -0.141 RESID 21 (L): HA 4.770 4.770 4.425 0.345 RESID 21 (L): C 178.414 178.414 177.463 0.951 RESID 21 (L): CA 54.677 54.677 54.820 -0.143 RESID 21 (L): CB 43.142 43.142 42.984 0.157 RESID 21 (L): H 7.967 7.967 7.847 0.120 RESID 22 (T): N 114.494 114.494 118.104 -3.610 RESID 22 (T): HA 4.558 4.558 4.424 0.134 RESID 22 (T): C 175.359 175.359 175.397 -0.038 RESID 22 (T): CA 61.316 61.316 61.236 0.080 RESID 22 (T): CB 71.015 71.015 70.525 0.490 RESID 22 (T): H 9.075 9.075 9.396 -0.321 RESID 23 (D): N 121.204 121.204 121.477 -0.273 RESID 23 (D): HA 4.485 4.485 4.385 0.100 RESID 23 (D): C 178.697 178.697 178.613 0.084 RESID 23 (D): CA 58.315 58.315 58.471 -0.156 RESID 23 (D): CB 39.931 39.931 40.734 -0.803 RESID 23 (D): H 8.943 8.943 8.854 0.089 RESID 24 (E): N 119.241 119.241 119.262 -0.021 RESID 24 (E): HA 4.199 4.199 4.120 0.079 RESID 24 (E): C 179.911 179.911 178.825 1.086 RESID 24 (E): CA 59.973 59.973 59.556 0.417 RESID 24 (E): CB 29.306 29.306 29.551 -0.245 RESID 24 (E): H 8.741 8.741 8.712 0.029 RESID 25 (E): N 121.151 121.151 120.763 0.388 RESID 25 (E): HA 4.200 4.200 4.232 -0.032 RESID 25 (E): C 178.394 178.394 179.151 -0.757 RESID 25 (E): CA 59.178 59.178 59.225 -0.047 RESID 25 (E): CB 30.873 30.873 29.891 0.982 RESID 25 (E): H 7.801 7.801 7.657 0.144 RESID 26 (Y): N 120.692 120.692 120.349 0.343 RESID 26 (Y): HA 4.184 4.184 4.138 0.046 RESID 26 (Y): C 177.483 177.483 177.464 0.019 RESID 26 (Y): CA 61.924 61.924 61.224 0.700 RESID 26 (Y): CB 37.837 37.837 38.657 -0.820 RESID 26 (Y): H 8.897 8.897 8.928 -0.031 RESID 27 (D): N 118.898 118.898 119.892 -0.994 RESID 27 (D): HA 4.338 4.338 4.275 0.063 RESID 27 (D): C 178.535 178.535 177.983 0.552 RESID 27 (D): CA 57.864 57.864 57.739 0.125 RESID 27 (D): CB 40.797 40.797 40.755 0.042 RESID 27 (D): H 8.135 8.135 8.160 -0.025 RESID 28 (E): N 121.020 121.020 120.820 0.200 RESID 28 (E): HA 4.101 4.101 4.056 0.044 RESID 28 (E): C 178.394 178.394 178.536 -0.142 RESID 28 (E): CA 59.450 59.450 59.092 0.358 RESID 28 (E): CB 29.231 29.231 29.426 -0.195 RESID 28 (E): H 7.655 7.655 8.098 -0.443 RESID 29 (F): N 121.567 121.567 120.491 1.076 RESID 29 (F): HA 3.765 3.765 3.999 -0.234 RESID 29 (F): C 176.169 176.169 177.125 -0.956 RESID 29 (F): CA 61.371 61.371 60.756 0.615 RESID 29 (F): CB 37.588 37.588 38.415 -0.827 RESID 29 (F): H 8.471 8.471 8.428 0.043 RESID 30 (K): N 118.916 118.916 119.334 -0.418 RESID 30 (K): HA 3.137 3.137 3.338 -0.201 RESID 30 (K): C 179.445 179.445 178.832 0.613 RESID 30 (K): CA 60.346 60.346 59.789 0.557 RESID 30 (K): CB 31.992 31.992 31.998 -0.006 RESID 30 (K): H 8.287 8.287 8.044 0.243 RESID 31 (K): N 120.113 120.113 119.483 0.630 RESID 31 (K): HA 4.018 4.018 3.871 0.147 RESID 31 (K): C 179.918 179.918 179.219 0.699 RESID 31 (K): CA 59.700 59.700 59.640 0.060 RESID 31 (K): CB 32.300 32.300 32.228 0.071 RESID 31 (K): H 7.690 7.690 8.305 -0.615 RESID 32 (R): N 121.200 121.200 118.098 3.102 RESID 32 (R): HA 3.893 3.893 3.756 0.137 RESID 32 (R): C 178.990 178.990 178.723 0.267 RESID 32 (R): CA 59.452 59.452 59.577 -0.125 RESID 32 (R): CB 31.284 31.284 29.919 1.365 RESID 32 (R): H 8.299 8.299 8.479 -0.180 RESID 33 (R): N 120.223 120.223 120.090 0.133 RESID 33 (R): HA 3.698 3.698 4.019 -0.321 RESID 33 (R): C 178.697 178.697 177.644 1.053 RESID 33 (R): CA 59.607 59.607 59.026 0.581 RESID 33 (R): CB 29.570 29.570 29.837 -0.267 RESID 33 (R): H 8.704 8.704 8.213 0.491 RESID 34 (E): N 119.860 119.860 119.698 0.162 RESID 34 (E): HA 4.046 4.046 3.977 0.069 RESID 34 (E): C 179.850 179.850 179.111 0.739 RESID 34 (E): CA 59.210 59.210 59.395 -0.186 RESID 34 (E): CB 29.380 29.380 29.231 0.149 RESID 34 (E): H 7.941 7.941 8.302 -0.361 RESID 35 (S): N 115.261 115.261 115.274 -0.013 RESID 35 (S): HA 4.378 4.378 4.204 0.174 RESID 35 (S): C 175.339 175.339 175.766 -0.427 RESID 35 (S): CA 60.068 60.068 60.467 -0.399 RESID 35 (S): CB 63.321 63.321 63.028 0.293 RESID 35 (S): H 7.813 7.813 8.031 -0.218 RESID 36 (R): N 119.557 119.557 119.428 0.129 RESID 36 (R): HA 4.439 4.439 4.473 -0.034 RESID 36 (R): C 177.524 177.524 175.625 1.899 RESID 36 (R): CA 55.794 55.794 54.760 1.034 RESID 36 (R): CB 30.276 30.276 30.229 0.047 RESID 36 (R): H 7.459 7.459 7.070 0.389 RESID 37 (G): N 109.722 109.722 107.106 2.616 RESID 37 (G): C 175.117 175.117 175.304 -0.187 RESID 37 (G): CA 46.691 46.691 45.762 0.929 RESID 37 (G): H 7.981 7.981 7.992 -0.011 RESID 38 (G): N 104.904 104.904 106.563 -1.659 RESID 38 (G): C 174.489 174.489 175.174 -0.685 RESID 38 (G): CA 45.012 45.012 44.926 0.086 RESID 38 (G): H 8.271 8.271 8.692 -0.421 RESID 39 (K): N 122.169 122.169 122.696 -0.527 RESID 39 (K): HA 4.515 4.515 4.357 0.158 RESID 39 (K): C 174.995 174.995 175.009 -0.014 RESID 39 (K): CA 55.622 55.622 56.042 -0.420 RESID 39 (K): CB 30.846 30.846 30.676 0.170 RESID 39 (K): H 7.471 7.471 7.624 -0.153 RESID 40 (Y): N 123.749 123.749 121.804 1.945 RESID 40 (Y): HA 4.893 4.893 4.660 0.233 RESID 40 (Y): C 173.883 173.883 174.058 -0.175 RESID 40 (Y): CA 58.629 58.629 57.593 1.036 RESID 40 (Y): CB 40.871 40.871 40.674 0.197 RESID 40 (Y): H 7.687 7.687 8.010 -0.323 RESID 41 (S): N 124.561 124.561 121.409 3.152 RESID 41 (S): HA 5.061 5.061 4.633 0.428 RESID 41 (S): C 175.258 175.258 175.085 0.173 RESID 41 (S): CA 56.913 56.913 57.021 -0.108 RESID 41 (S): CB 67.136 67.136 64.773 2.363 RESID 41 (S): H 9.246 9.246 8.128 1.118 RESID 42 (I): N 122.298 122.298 122.150 0.148 RESID 42 (I): HA 3.384 3.384 3.306 0.078 RESID 42 (I): C 176.573 176.573 176.926 -0.353 RESID 42 (I): CA 63.317 63.317 63.105 0.212 RESID 42 (I): CB 37.290 37.290 37.892 -0.602 RESID 42 (I): H 8.848 8.848 8.859 -0.011 RESID 43 (D): N 118.987 118.987 119.658 -0.671 RESID 43 (D): HA 4.317 4.317 4.344 -0.027 RESID 43 (D): C 178.940 178.940 178.127 0.813 RESID 43 (D): CA 57.809 57.809 59.036 -1.227 RESID 43 (D): CB 40.722 40.722 39.856 0.866 RESID 43 (D): H 7.673 7.673 8.583 -0.910 RESID 44 (D): N 121.961 121.961 119.661 2.300 RESID 44 (D): HA 4.259 4.259 4.344 -0.085 RESID 44 (D): C 177.564 177.564 178.131 -0.567 RESID 44 (D): CA 57.624 57.624 57.002 0.622 RESID 44 (D): CB 41.244 41.244 40.830 0.414 RESID 44 (D): H 7.610 7.610 7.677 -0.067 RESID 45 (Y): N 121.352 121.352 121.409 -0.057 RESID 45 (Y): HA 4.676 4.676 4.476 0.200 RESID 45 (Y): C 177.362 177.362 177.995 -0.633 RESID 45 (Y): CA 60.703 60.703 61.328 -0.625 RESID 45 (Y): CB 38.747 38.747 38.804 -0.057 RESID 45 (Y): H 7.750 7.750 7.225 0.525 RESID 46 (L): N 118.650 118.650 119.688 -1.038 RESID 46 (L): HA 3.697 3.697 3.777 -0.080 RESID 46 (L): C 179.850 179.850 179.102 0.748 RESID 46 (L): CA 57.807 57.807 57.822 -0.015 RESID 46 (L): CB 41.205 41.205 41.399 -0.194 RESID 46 (L): H 8.544 8.544 8.854 -0.310 RESID 47 (A): N 121.991 121.991 121.662 0.329 RESID 47 (A): HA 4.190 4.190 3.947 0.243 RESID 47 (A): C 180.457 180.457 179.146 1.311 RESID 47 (A): CA 55.048 55.048 55.535 -0.487 RESID 47 (A): CB 18.337 18.337 17.988 0.349 RESID 47 (A): H 7.716 7.716 8.434 -0.718 RESID 48 (D): N 120.788 120.788 118.219 2.569 RESID 48 (D): HA 4.505 4.505 4.412 0.093 RESID 48 (D): C 178.596 178.596 178.102 0.494 RESID 48 (D): CA 57.361 57.361 56.675 0.686 RESID 48 (D): CB 40.076 40.076 40.994 -0.918 RESID 48 (D): H 8.316 8.316 7.491 0.825 RESID 49 (R): N 120.274 120.274 121.049 -0.775 RESID 49 (R): HA 3.952 3.952 4.040 -0.088 RESID 49 (R): C 178.454 178.454 178.454 0.000 RESID 49 (R): CA 58.133 58.133 58.873 -0.740 RESID 49 (R): CB 29.231 29.231 30.010 -0.779 RESID 49 (R): H 8.459 8.459 8.259 0.200 RESID 50 (E): N 118.834 118.834 117.713 1.121 RESID 50 (E): HA 4.101 4.101 4.041 0.060 RESID 50 (E): C 178.353 178.353 179.108 -0.755 RESID 50 (E): CA 58.928 58.928 59.306 -0.378 RESID 50 (E): CB 29.530 29.530 29.025 0.505 RESID 50 (E): H 7.734 7.734 8.417 -0.683 RESID 51 (R): N 119.239 119.239 118.216 1.023 RESID 51 (R): HA 4.240 4.240 4.145 0.095 RESID 51 (R): C 178.370 178.370 178.998 -0.628 RESID 51 (R): CA 58.105 58.105 58.888 -0.783 RESID 51 (R): CB 30.649 30.649 30.376 0.273 RESID 51 (R): H 7.694 7.694 7.267 0.427 RESID 52 (E): N 119.667 119.667 120.143 -0.476 RESID 52 (E): HA 4.099 4.099 3.964 0.135 RESID 52 (E): C 178.370 178.370 178.887 -0.517 RESID 52 (E): CA 58.538 58.538 59.433 -0.895 RESID 52 (E): CB 29.661 29.661 29.097 0.564 RESID 52 (E): H 8.299 8.299 8.329 -0.030 RESID 53 (E): N 119.152 119.152 117.612 1.540 RESID 53 (E): HA 4.210 4.210 3.976 0.234 RESID 53 (E): C 177.740 177.740 177.917 -0.177 RESID 53 (E): CA 58.172 58.172 59.155 -0.983 RESID 53 (E): CB 29.530 29.530 29.382 0.148 RESID 53 (E): H 8.098 8.098 8.371 -0.273 RESID 54 (E): N 120.097 120.097 115.284 4.813 RESID 54 (E): HA 4.212 4.212 4.258 -0.046 RESID 54 (E): C 177.443 177.443 177.990 -0.547 RESID 54 (E): CA 58.081 58.081 57.337 0.744 RESID 54 (E): CB 29.788 29.788 29.678 0.110 RESID 54 (E): H 7.968 7.968 7.803 0.165 RESID 55 (L): N 120.563 120.563 118.477 2.086 RESID 55 (L): HA 4.288 4.288 4.228 0.060 RESID 55 (L): C 177.735 177.735 177.730 0.005 RESID 55 (L): CA 56.070 56.070 56.120 -0.050 RESID 55 (L): CB 42.062 42.062 42.661 -0.599 RESID 55 (L): H 7.905 7.905 7.299 0.606 RESID 56 (L): N 121.250 121.250 116.254 4.996 RESID 56 (L): HA 4.312 4.312 4.567 -0.255 RESID 56 (L): C 177.726 177.726 175.686 2.040 RESID 56 (L): CA 55.979 55.979 53.517 2.462 RESID 56 (L): CB 42.635 42.635 41.650 0.985 RESID 56 (L): H 7.859 7.859 7.831 0.028 RESID 57 (E): N 120.632 120.632 118.967 1.665 RESID 57 (E): HA 4.283 4.283 4.112 0.171 RESID 57 (E): C 176.553 176.553 176.173 0.380 RESID 57 (E): CA 57.076 57.076 57.066 0.010 RESID 57 (E): CB 30.052 30.052 29.212 0.840 RESID 57 (E): H 8.153 8.153 8.217 -0.064 RESID 58 (R): N 121.282 121.282 126.311 -5.029 RESID 58 (R): HA 4.372 4.372 4.542 -0.170 RESID 58 (R): C 176.169 176.169 176.769 -0.600 RESID 58 (R): CA 56.344 56.344 55.049 1.295 RESID 58 (R): CB 31.102 31.102 32.242 -1.140 RESID 58 (R): H 8.146 8.146 8.576 -0.430 RESID 59 (D): N 121.619 121.619 125.602 -3.983 RESID 59 (D): HA 4.639 4.639 4.641 -0.002 RESID 59 (D): C 176.553 176.553 176.511 0.042 RESID 59 (D): CA 54.768 54.768 56.371 -1.603 RESID 59 (D): CB 41.256 41.256 40.586 0.670 RESID 59 (D): H 8.386 8.386 9.006 -0.620 RESID 60 (E): N 121.214 121.214 118.339 2.875 RESID 60 (E): HA 4.273 4.273 4.143 0.130 RESID 60 (E): C 176.876 176.876 177.365 -0.489 RESID 60 (E): CA 57.361 57.361 57.305 0.056 RESID 60 (E): CB 30.425 30.425 29.263 1.162 RESID 60 (E): H 8.372 8.372 8.458 -0.086 RESID 61 (E): N 121.077 121.077 118.899 2.178 RESID 61 (E): HA 4.210 4.210 4.152 0.058 RESID 61 (E): C 176.832 176.832 177.137 -0.305 RESID 61 (E): CA 57.734 57.734 58.596 -0.862 RESID 61 (E): CB 30.425 30.425 30.391 0.034 RESID 61 (E): H 8.384 8.384 7.606 0.778 RESID 62 (E): N 121.155 121.155 116.765 4.390 RESID 62 (E): HA 4.249 4.249 4.371 -0.122 RESID 62 (E): C 176.432 176.432 174.940 1.492 RESID 62 (E): CA 57.137 57.137 56.834 0.303 RESID 62 (E): CB 30.425 30.425 31.344 -0.919 RESID 62 (E): H 8.300 8.300 8.255 0.045 RESID 63 (A): N 124.607 124.607 122.531 2.076 RESID 63 (A): HA 4.293 4.293 4.773 -0.480 RESID 63 (A): C 177.483 177.483 176.912 0.571 RESID 63 (A): CA 52.915 52.915 51.896 1.019 RESID 63 (A): CB 19.070 19.070 18.489 0.581 RESID 63 (A): H 8.178 8.178 8.353 -0.175 RESID 64 (I): N 118.941 118.941 120.381 -1.440 RESID 64 (I): HA 4.076 4.076 4.206 -0.130 RESID 64 (I): C 176.047 176.047 174.956 1.091 RESID 64 (I): CA 61.342 61.342 60.908 0.434 RESID 64 (I): CB 38.700 38.700 39.766 -1.066 RESID 64 (I): H 7.872 7.872 8.024 -0.152 RESID 65 (F): N 122.809 122.809 118.570 4.239 RESID 65 (F): HA 4.615 4.615 5.002 -0.387 RESID 65 (F): C 176.270 176.270 176.278 -0.008 RESID 65 (F): CA 57.807 57.807 56.154 1.653 RESID 65 (F): CB 39.827 39.827 39.436 0.391 RESID 65 (F): H 8.188 8.188 7.450 0.738 RESID 66 (G): N 110.278 110.278 113.925 -3.647 RESID 66 (G): C 173.802 173.802 175.100 -1.298 RESID 66 (G): CA 45.391 45.391 46.618 -1.227 RESID 66 (G): H 8.213 8.213 8.772 -0.559 RESID 67 (D): N 120.510 120.510 124.700 -4.190 RESID 67 (D): HA 4.599 4.599 4.561 0.038 RESID 67 (D): C 176.897 176.897 176.436 0.461 RESID 67 (D): CA 54.425 54.425 54.700 -0.275 RESID 67 (D): CB 41.265 41.265 40.959 0.306 RESID 67 (D): H 8.254 8.254 8.405 -0.151 RESID 68 (G): N 108.789 108.789 105.499 3.290 RESID 68 (G): C 174.307 174.307 171.739 2.568 RESID 68 (G): CA 46.020 46.020 45.049 0.971 RESID 68 (G): H 8.342 8.342 7.902 0.440 RESID 69 (F): N 119.903 119.903 116.710 3.193 RESID 69 (F): HA 4.599 4.599 4.117 0.482 RESID 69 (F): C 176.432 176.432 174.334 2.098 RESID 69 (F): CA 58.146 58.146 56.003 2.143 RESID 69 (F): CB 39.339 39.339 40.679 -1.340 RESID 69 (F): H 8.178 8.178 7.409 0.769 RESID 70 (G): N 110.089 110.089 109.131 0.958 RESID 70 (G): C 174.227 174.227 173.189 1.038 RESID 70 (G): CA 45.628 45.628 45.423 0.205 RESID 70 (G): H 8.382 8.382 8.957 -0.575 RESID 71 (L): N 121.600 121.600 119.333 2.267 RESID 71 (L): HA 4.290 4.290 4.565 -0.275 RESID 71 (L): C 177.645 177.645 176.197 1.448 RESID 71 (L): CA 55.500 55.500 55.667 -0.167 RESID 71 (L): CB 42.400 42.400 43.304 -0.904 RESID 71 (L): H 8.069 8.069 8.260 -0.191 RESID 72 (K): N 121.214 121.214 118.436 2.778 RESID 72 (K): HA 4.283 4.283 4.529 -0.246 RESID 72 (K): C 176.553 176.553 175.032 1.521 RESID 72 (K): CA 56.594 56.594 55.981 0.613 RESID 72 (K): CB 32.765 32.765 34.525 -1.760 RESID 72 (K): H 8.372 8.372 7.926 0.447 RESID 73 (A): N 124.187 124.187 123.990 0.197 RESID 73 (A): HA 4.347 4.347 4.532 -0.185 RESID 73 (A): C 178.009 178.009 176.834 1.175 RESID 73 (A): CA 52.597 52.597 52.584 0.013 RESID 73 (A): CB 19.239 19.239 19.610 -0.371 RESID 73 (A): H 8.188 8.188 8.350 -0.162 RESID 74 (T): N 112.973 112.973 118.814 -5.841 RESID 74 (T): HA 4.339 4.339 4.362 -0.023 RESID 74 (T): C 174.753 174.753 173.914 0.839 RESID 74 (T): CA 62.046 62.046 62.681 -0.635 RESID 74 (T): CB 69.779 69.779 68.104 1.675 RESID 74 (T): H 8.054 8.054 8.144 -0.090 RESID 75 (R): N 123.112 123.112 126.686 -3.574 RESID 75 (R): HA 4.371 4.371 4.675 -0.304 RESID 75 (R): C 176.411 176.411 175.899 0.512 RESID 75 (R): CA 56.801 56.801 55.306 1.496 RESID 75 (R): CB 30.798 30.798 29.317 1.481 RESID 75 (R): H 8.296 8.296 8.163 0.133 RESID 76 (R): N 121.977 121.977 120.786 1.191 RESID 76 (R): HA 4.362 4.362 4.280 0.082 RESID 76 (R): C 176.411 176.411 176.474 -0.063 RESID 76 (R): CA 56.689 56.689 56.547 0.142 RESID 76 (R): CB 30.873 30.873 30.476 0.397 RESID 76 (R): H 8.360 8.360 8.541 -0.181 RESID 77 (S): N 116.981 116.981 114.626 2.355 RESID 77 (S): HA 4.483 4.483 4.674 -0.191 RESID 77 (S): C 174.672 174.672 174.615 0.057 RESID 77 (S): CA 58.497 58.497 57.521 0.976 RESID 77 (S): CB 63.839 63.839 64.477 -0.638 RESID 77 (S): H 8.325 8.325 7.977 0.348 RESID 78 (R): N 123.324 123.324 123.860 -0.536 RESID 78 (R): HA 4.377 4.377 4.424 -0.047 RESID 78 (R): C 176.492 176.492 176.963 -0.471 RESID 78 (R): CA 56.619 56.619 57.376 -0.757 RESID 78 (R): CB 30.873 30.873 30.348 0.525 RESID 78 (R): H 8.421 8.421 8.811 -0.390 RESID 79 (K): N 122.352 122.352 117.205 5.147 RESID 79 (K): HA 4.266 4.266 4.461 -0.195 RESID 79 (K): C 176.472 176.472 176.297 0.175 RESID 79 (K): CA 57.076 57.076 56.209 0.867 RESID 79 (K): CB 33.186 33.186 33.207 -0.021 RESID 79 (K): H 8.300 8.300 7.782 0.518 RESID 80 (A): N 124.816 124.816 125.859 -1.043 RESID 80 (A): HA 4.308 4.308 4.420 -0.112 RESID 80 (A): C 177.787 177.787 175.733 2.054 RESID 80 (A): CA 52.597 52.597 51.863 0.734 RESID 80 (A): CB 19.180 19.180 17.003 2.177 RESID 80 (A): H 8.269 8.269 8.303 -0.034 RESID 81 (E): N 120.243 120.243 120.239 0.004 RESID 81 (E): HA 4.278 4.278 4.579 -0.301 RESID 81 (E): C 176.614 176.614 175.653 0.961 RESID 81 (E): CA 56.893 56.893 56.021 0.872 RESID 81 (E): CB 30.374 30.374 32.069 -1.695 RESID 81 (E): H 8.283 8.283 7.946 0.337 RESID 82 (R): N 121.743 121.743 125.294 -3.551 RESID 82 (R): HA 4.378 4.378 4.458 -0.080 RESID 82 (R): C 175.946 175.946 174.818 1.128 RESID 82 (R): CA 56.047 56.047 56.271 -0.224 RESID 82 (R): CB 30.757 30.757 29.867 0.890 RESID 82 (R): H 8.256 8.256 8.524 -0.269 RESID 83 (A): N 125.049 125.049 123.562 1.487 RESID 83 (A): HA 4.313 4.313 4.530 -0.217 RESID 83 (A): C 177.322 177.322 177.276 0.046 RESID 83 (A): CA 52.872 52.872 52.470 0.402 RESID 83 (A): CB 19.239 19.239 20.317 -1.078 RESID 83 (A): H 8.241 8.241 8.103 0.138 RESID 84 (K): N 121.088 121.088 121.489 -0.401 RESID 84 (K): HA 4.286 4.286 4.610 -0.324 RESID 84 (K): C 175.460 175.460 175.000 0.460 RESID 84 (K): CA 56.316 56.316 56.119 0.197 RESID 84 (K): CB 32.923 32.923 30.563 2.360 RESID 84 (K): H 8.186 8.186 8.508 -0.322 N HA C CA CB H RESID 13 (P): ----- -0.195 0.943 0.993 -0.503 ----- RESID 14 (G): 1.260 ----- -0.432 0.481 ----- 0.247 RESID 15 (V): 0.273 0.035 -0.510 -1.008 0.305 -0.358 RESID 16 (F): 1.454 -0.074 0.945 1.658 0.354 0.298 RESID 17 (R): -3.626 0.011 1.064 1.687 -1.104 0.286 RESID 18 (T): 0.632 0.025 -0.799 0.251 0.769 -0.183 RESID 19 (R): -4.095 0.107 -0.222 0.763 2.645 -0.607 RESID 20 (G): -0.147 ----- 0.110 0.291 ----- 0.315 RESID 21 (L): -0.141 0.345 0.951 -0.143 0.157 0.120 RESID 22 (T): -3.610 0.134 -0.038 0.080 0.490 -0.321 RESID 23 (D): -0.273 0.100 0.084 -0.156 -0.803 0.089 RESID 24 (E): -0.021 0.079 1.086 0.417 -0.245 0.029 RESID 25 (E): 0.388 -0.032 -0.757 -0.047 0.982 0.144 RESID 26 (Y): 0.343 0.046 0.019 0.700 -0.820 -0.031 RESID 27 (D): -0.994 0.063 0.552 0.125 0.042 -0.025 RESID 28 (E): 0.200 0.044 -0.142 0.358 -0.195 -0.443 RESID 29 (F): 1.076 -0.234 -0.956 0.615 -0.827 0.043 RESID 30 (K): -0.418 -0.201 0.613 0.557 -0.006 0.243 RESID 31 (K): 0.630 0.147 0.699 0.060 0.071 -0.615 RESID 32 (R): 3.102 0.137 0.267 -0.125 1.365 -0.180 RESID 33 (R): 0.133 -0.321 1.053 0.581 -0.267 0.491 RESID 34 (E): 0.162 0.069 0.739 -0.186 0.149 -0.361 RESID 35 (S): -0.013 0.174 -0.427 -0.399 0.293 -0.218 RESID 36 (R): 0.129 -0.034 1.899 1.034 0.047 0.389 RESID 37 (G): 2.616 ----- -0.187 0.929 ----- -0.011 RESID 38 (G): -1.659 ----- -0.685 0.086 ----- -0.421 RESID 39 (K): -0.527 0.158 -0.014 -0.420 0.170 -0.153 RESID 40 (Y): 1.945 0.233 -0.175 1.036 0.197 -0.323 RESID 41 (S): 3.152 0.428 0.173 -0.108 2.363 1.118 RESID 42 (I): 0.148 0.078 -0.353 0.212 -0.602 -0.011 RESID 43 (D): -0.671 -0.027 0.813 -1.227 0.866 -0.910 RESID 44 (D): 2.300 -0.085 -0.567 0.622 0.414 -0.067 RESID 45 (Y): -0.057 0.200 -0.633 -0.625 -0.057 0.525 RESID 46 (L): -1.038 -0.080 0.748 -0.015 -0.194 -0.310 RESID 47 (A): 0.329 0.243 1.311 -0.487 0.349 -0.718 RESID 48 (D): 2.569 0.093 0.494 0.686 -0.918 0.825 RESID 49 (R): -0.775 -0.088 0.000 -0.740 -0.779 0.200 RESID 50 (E): 1.121 0.060 -0.755 -0.378 0.505 -0.683 RESID 51 (R): 1.023 0.095 -0.628 -0.783 0.273 0.427 RESID 52 (E): -0.476 0.135 -0.517 -0.895 0.564 -0.030 RESID 53 (E): 1.540 0.234 -0.177 -0.983 0.148 -0.273 RESID 54 (E): 4.813 -0.046 -0.547 0.744 0.110 0.165 RESID 55 (L): 2.086 0.060 0.005 -0.050 -0.599 0.606 RESID 56 (L): 4.996 -0.255 2.040 2.462 0.985 0.028 RESID 57 (E): 1.665 0.171 0.380 0.010 0.840 -0.064 RESID 58 (R): -5.029 -0.170 -0.600 1.295 -1.140 -0.430 RESID 59 (D): -3.983 -0.002 0.042 -1.603 0.670 -0.620 RESID 60 (E): 2.875 0.130 -0.489 0.056 1.162 -0.086 RESID 61 (E): 2.178 0.058 -0.305 -0.862 0.034 0.778 RESID 62 (E): 4.390 -0.122 1.492 0.303 -0.919 0.045 RESID 63 (A): 2.076 -0.480 0.571 1.019 0.581 -0.175 RESID 64 (I): -1.440 -0.130 1.091 0.434 -1.066 -0.152 RESID 65 (F): 4.239 -0.387 -0.008 1.653 0.391 0.738 RESID 66 (G): -3.647 ----- -1.298 -1.227 ----- -0.559 RESID 67 (D): -4.190 0.038 0.461 -0.275 0.306 -0.151 RESID 68 (G): 3.290 ----- 2.568 0.971 ----- 0.440 RESID 69 (F): 3.193 0.482 2.098 2.143 -1.340 0.769 RESID 70 (G): 0.958 ----- 1.038 0.205 ----- -0.575 RESID 71 (L): 2.267 -0.275 1.448 -0.167 -0.904 -0.191 RESID 72 (K): 2.778 -0.246 1.521 0.613 -1.760 0.447 RESID 73 (A): 0.197 -0.185 1.175 0.013 -0.371 -0.162 RESID 74 (T): -5.841 -0.023 0.839 -0.635 1.675 -0.090 RESID 75 (R): -3.574 -0.304 0.512 1.496 1.481 0.133 RESID 76 (R): 1.191 0.082 -0.063 0.142 0.397 -0.181 RESID 77 (S): 2.355 -0.191 0.057 0.976 -0.638 0.348 RESID 78 (R): -0.536 -0.047 -0.471 -0.757 0.525 -0.390 RESID 79 (K): 5.147 -0.195 0.175 0.867 -0.021 0.518 RESID 80 (A): -1.043 -0.112 2.054 0.734 2.177 -0.034 RESID 81 (E): 0.004 -0.301 0.961 0.872 -1.695 0.337 RESID 82 (R): -3.551 -0.080 1.128 -0.224 0.890 -0.269 RESID 83 (A): 1.487 -0.217 0.046 0.402 -1.078 0.138 RESID 84 (K): -0.401 -0.324 0.460 0.197 2.360 -0.322 DATA CS_STAT_INFO N RMS: 2.417 ppm Count: 72 Average Difference: -0.352 +/- 2.408 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 80 Average Difference: -0.035 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.883 ppm Count: 73 Average Difference: -0.325 +/- 0.827 ppm DATA CS_STAT_INFO CA RMS: 0.834 ppm Count: 73 Average Difference: -0.223 +/- 0.809 ppm DATA CS_STAT_INFO CB RMS: 0.942 ppm Count: 66 Average Difference: -0.134 +/- 0.940 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 72 Average Difference: 0.010 +/- 0.408 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 12 (R): N 121.400 121.400 121.696 -0.296 RESID 12 (R): HA 4.640 4.640 4.681 -0.041 RESID 12 (R): C 174.242 174.242 173.894 0.348 RESID 12 (R): CA 53.900 53.900 54.502 -0.602 RESID 12 (R): CB 30.400 30.400 31.631 -1.231 RESID 12 (R): H 8.140 8.140 8.294 -0.154 RESID 13 (P): HA 4.457 4.457 4.771 -0.314 RESID 13 (P): C 177.524 177.524 176.325 1.199 RESID 13 (P): CA 63.259 63.259 62.792 0.467 RESID 13 (P): CB 32.067 32.067 30.673 1.394 RESID 14 (G): N 109.192 109.192 109.371 -0.179 RESID 14 (G): C 174.227 174.227 175.412 -1.185 RESID 14 (G): CA 45.497 45.497 45.113 0.384 RESID 14 (G): H 8.467 8.467 8.307 0.160 RESID 15 (V): N 119.157 119.157 116.859 2.298 RESID 15 (V): HA 4.081 4.081 3.999 0.082 RESID 15 (V): C 175.986 175.986 175.650 0.336 RESID 15 (V): CA 62.529 62.529 64.188 -1.659 RESID 15 (V): CB 32.491 32.491 31.896 0.595 RESID 15 (V): H 7.837 7.837 7.769 0.068 RESID 16 (F): N 123.110 123.110 118.649 4.461 RESID 16 (F): HA 4.614 4.614 4.583 0.031 RESID 16 (F): C 175.804 175.804 173.137 2.667 RESID 16 (F): CA 58.398 58.398 57.288 1.111 RESID 16 (F): CB 39.475 39.475 41.652 -2.177 RESID 16 (F): H 8.265 8.265 7.742 0.523 RESID 17 (R): N 122.074 122.074 123.499 -1.425 RESID 17 (R): HA 4.323 4.323 4.539 -0.216 RESID 17 (R): C 176.452 176.452 175.254 1.198 RESID 17 (R): CA 56.710 56.710 53.887 2.823 RESID 17 (R): CB 30.937 30.937 31.730 -0.793 RESID 17 (R): H 8.155 8.155 7.619 0.536 RESID 18 (T): N 114.223 114.223 113.957 0.266 RESID 18 (T): HA 4.231 4.231 4.163 0.068 RESID 18 (T): C 174.348 174.348 175.460 -1.112 RESID 18 (T): CA 62.410 62.410 62.569 -0.159 RESID 18 (T): CB 69.509 69.509 68.877 0.632 RESID 18 (T): H 8.015 8.015 8.150 -0.135 RESID 19 (R): N 120.957 120.957 125.475 -4.518 RESID 19 (R): HA 4.323 4.323 4.247 0.076 RESID 19 (R): C 175.986 175.986 176.296 -0.310 RESID 19 (R): CA 56.093 56.093 55.225 0.868 RESID 19 (R): CB 30.480 30.480 28.058 2.422 RESID 19 (R): H 8.080 8.080 8.715 -0.635 RESID 20 (G): N 107.963 107.963 107.868 0.095 RESID 20 (G): C 173.802 173.802 173.811 -0.009 RESID 20 (G): CA 45.273 45.273 44.953 0.320 RESID 20 (G): H 8.241 8.241 7.900 0.341 RESID 21 (L): N 121.181 121.181 121.693 -0.512 RESID 21 (L): HA 4.770 4.770 4.529 0.241 RESID 21 (L): C 178.414 178.414 177.481 0.933 RESID 21 (L): CA 54.677 54.677 54.737 -0.060 RESID 21 (L): CB 43.142 43.142 43.198 -0.056 RESID 21 (L): H 7.967 7.967 7.778 0.189 RESID 22 (T): N 114.494 114.494 117.546 -3.052 RESID 22 (T): HA 4.558 4.558 4.358 0.200 RESID 22 (T): C 175.359 175.359 175.245 0.114 RESID 22 (T): CA 61.316 61.316 61.302 0.014 RESID 22 (T): CB 71.015 71.015 70.476 0.539 RESID 22 (T): H 9.075 9.075 9.418 -0.343 RESID 23 (D): N 121.204 121.204 121.904 -0.700 RESID 23 (D): HA 4.485 4.485 4.328 0.157 RESID 23 (D): C 178.697 178.697 178.195 0.502 RESID 23 (D): CA 58.315 58.315 58.587 -0.272 RESID 23 (D): CB 39.931 39.931 40.905 -0.974 RESID 23 (D): H 8.943 8.943 8.892 0.051 RESID 24 (E): N 119.241 119.241 117.776 1.465 RESID 24 (E): HA 4.199 4.199 4.121 0.078 RESID 24 (E): C 179.911 179.911 179.311 0.600 RESID 24 (E): CA 59.973 59.973 59.786 0.187 RESID 24 (E): CB 29.306 29.306 29.189 0.117 RESID 24 (E): H 8.741 8.741 8.900 -0.159 RESID 25 (E): N 121.151 121.151 120.698 0.453 RESID 25 (E): HA 4.200 4.200 4.222 -0.022 RESID 25 (E): C 178.394 178.394 179.133 -0.739 RESID 25 (E): CA 59.178 59.178 59.239 -0.060 RESID 25 (E): CB 30.873 30.873 29.857 1.016 RESID 25 (E): H 7.801 7.801 7.736 0.065 RESID 26 (Y): N 120.692 120.692 120.948 -0.256 RESID 26 (Y): HA 4.184 4.184 4.105 0.079 RESID 26 (Y): C 177.483 177.483 177.445 0.038 RESID 26 (Y): CA 61.924 61.924 61.167 0.757 RESID 26 (Y): CB 37.837 37.837 38.669 -0.832 RESID 26 (Y): H 8.897 8.897 8.807 0.090 RESID 27 (D): N 118.898 118.898 119.756 -0.858 RESID 27 (D): HA 4.338 4.338 4.143 0.195 RESID 27 (D): C 178.535 178.535 177.858 0.677 RESID 27 (D): CA 57.864 57.864 58.218 -0.354 RESID 27 (D): CB 40.797 40.797 40.822 -0.025 RESID 27 (D): H 8.135 8.135 8.768 -0.633 RESID 28 (E): N 121.020 121.020 120.227 0.793 RESID 28 (E): HA 4.101 4.101 4.001 0.100 RESID 28 (E): C 178.394 178.394 178.567 -0.173 RESID 28 (E): CA 59.450 59.450 59.340 0.110 RESID 28 (E): CB 29.231 29.231 29.713 -0.482 RESID 28 (E): H 7.655 7.655 8.061 -0.406 RESID 29 (F): N 121.567 121.567 120.814 0.753 RESID 29 (F): HA 3.765 3.765 3.931 -0.166 RESID 29 (F): C 176.169 176.169 177.108 -0.939 RESID 29 (F): CA 61.371 61.371 60.905 0.466 RESID 29 (F): CB 37.588 37.588 38.436 -0.848 RESID 29 (F): H 8.471 8.471 8.464 0.007 RESID 30 (K): N 118.916 118.916 119.434 -0.518 RESID 30 (K): HA 3.137 3.137 3.356 -0.219 RESID 30 (K): C 179.445 179.445 178.808 0.637 RESID 30 (K): CA 60.346 60.346 59.992 0.354 RESID 30 (K): CB 31.992 31.992 31.935 0.057 RESID 30 (K): H 8.287 8.287 8.244 0.043 RESID 31 (K): N 120.113 120.113 119.379 0.734 RESID 31 (K): HA 4.018 4.018 3.853 0.165 RESID 31 (K): C 179.918 179.918 179.220 0.698 RESID 31 (K): CA 59.700 59.700 59.639 0.061 RESID 31 (K): CB 32.300 32.300 32.207 0.093 RESID 31 (K): H 7.690 7.690 8.228 -0.538 RESID 32 (R): N 121.200 121.200 119.017 2.183 RESID 32 (R): HA 3.893 3.893 3.805 0.088 RESID 32 (R): C 178.990 178.990 178.406 0.584 RESID 32 (R): CA 59.452 59.452 59.361 0.091 RESID 32 (R): CB 31.284 31.284 29.999 1.285 RESID 32 (R): H 8.299 8.299 8.405 -0.106 RESID 33 (R): N 120.223 120.223 119.537 0.686 RESID 33 (R): HA 3.698 3.698 3.945 -0.247 RESID 33 (R): C 178.697 178.697 177.972 0.725 RESID 33 (R): CA 59.607 59.607 59.286 0.321 RESID 33 (R): CB 29.570 29.570 29.772 -0.202 RESID 33 (R): H 8.704 8.704 8.401 0.303 RESID 34 (E): N 119.860 119.860 119.350 0.510 RESID 34 (E): HA 4.046 4.046 3.967 0.079 RESID 34 (E): C 179.850 179.850 179.431 0.419 RESID 34 (E): CA 59.210 59.210 59.473 -0.263 RESID 34 (E): CB 29.380 29.380 29.320 0.060 RESID 34 (E): H 7.941 7.941 8.506 -0.565 RESID 35 (S): N 115.261 115.261 116.318 -1.057 RESID 35 (S): HA 4.378 4.378 4.205 0.173 RESID 35 (S): C 175.339 175.339 176.294 -0.955 RESID 35 (S): CA 60.068 60.068 61.170 -1.102 RESID 35 (S): CB 63.321 63.321 63.039 0.282 RESID 35 (S): H 7.813 7.813 7.877 -0.064 RESID 36 (R): N 119.557 119.557 119.394 0.163 RESID 36 (R): HA 4.439 4.439 4.415 0.024 RESID 36 (R): C 177.524 177.524 175.992 1.532 RESID 36 (R): CA 55.794 55.794 54.815 0.979 RESID 36 (R): CB 30.276 30.276 29.923 0.353 RESID 36 (R): H 7.459 7.459 7.468 -0.009 RESID 37 (G): N 109.722 109.722 106.408 3.314 RESID 37 (G): C 175.117 175.117 175.288 -0.171 RESID 37 (G): CA 46.691 46.691 45.582 1.109 RESID 37 (G): H 7.981 7.981 7.861 0.120 RESID 38 (G): N 104.904 104.904 106.575 -1.671 RESID 38 (G): C 174.489 174.489 175.064 -0.575 RESID 38 (G): CA 45.012 45.012 44.967 0.045 RESID 38 (G): H 8.271 8.271 8.645 -0.374 RESID 39 (K): N 122.169 122.169 123.316 -1.147 RESID 39 (K): HA 4.515 4.515 4.421 0.094 RESID 39 (K): C 174.995 174.995 175.212 -0.217 RESID 39 (K): CA 55.622 55.622 55.937 -0.315 RESID 39 (K): CB 30.846 30.846 31.472 -0.626 RESID 39 (K): H 7.471 7.471 7.574 -0.103 RESID 40 (Y): N 123.749 123.749 124.129 -0.380 RESID 40 (Y): HA 4.893 4.893 4.598 0.295 RESID 40 (Y): C 173.883 173.883 173.601 0.282 RESID 40 (Y): CA 58.629 58.629 57.319 1.310 RESID 40 (Y): CB 40.871 40.871 39.991 0.880 RESID 40 (Y): H 7.687 7.687 8.188 -0.501 RESID 41 (S): N 124.561 124.561 120.527 4.034 RESID 41 (S): HA 5.061 5.061 4.642 0.419 RESID 41 (S): C 175.258 175.258 175.054 0.204 RESID 41 (S): CA 56.913 56.913 57.434 -0.522 RESID 41 (S): CB 67.136 67.136 64.282 2.854 RESID 41 (S): H 9.246 9.246 8.527 0.719 RESID 42 (I): N 122.298 122.298 121.721 0.577 RESID 42 (I): HA 3.384 3.384 3.292 0.092 RESID 42 (I): C 176.573 176.573 177.010 -0.437 RESID 42 (I): CA 63.317 63.317 64.099 -0.782 RESID 42 (I): CB 37.290 37.290 38.033 -0.743 RESID 42 (I): H 8.848 8.848 9.019 -0.171 RESID 43 (D): N 118.987 118.987 120.001 -1.014 RESID 43 (D): HA 4.317 4.317 4.284 0.033 RESID 43 (D): C 178.940 178.940 177.993 0.947 RESID 43 (D): CA 57.809 57.809 58.855 -1.046 RESID 43 (D): CB 40.722 40.722 39.813 0.909 RESID 43 (D): H 7.673 7.673 8.785 -1.112 RESID 44 (D): N 121.961 121.961 119.439 2.522 RESID 44 (D): HA 4.259 4.259 4.343 -0.084 RESID 44 (D): C 177.564 177.564 178.384 -0.820 RESID 44 (D): CA 57.624 57.624 57.296 0.328 RESID 44 (D): CB 41.244 41.244 40.162 1.082 RESID 44 (D): H 7.610 7.610 8.462 -0.852 RESID 45 (Y): N 121.352 121.352 121.494 -0.142 RESID 45 (Y): HA 4.676 4.676 4.507 0.169 RESID 45 (Y): C 177.362 177.362 177.796 -0.434 RESID 45 (Y): CA 60.703 60.703 61.057 -0.354 RESID 45 (Y): CB 38.747 38.747 38.955 -0.208 RESID 45 (Y): H 7.750 7.750 7.269 0.481 RESID 46 (L): N 118.650 118.650 119.827 -1.177 RESID 46 (L): HA 3.697 3.697 3.787 -0.090 RESID 46 (L): C 179.850 179.850 178.740 1.110 RESID 46 (L): CA 57.807 57.807 57.695 0.112 RESID 46 (L): CB 41.205 41.205 41.417 -0.212 RESID 46 (L): H 8.544 8.544 8.755 -0.211 RESID 47 (A): N 121.991 121.991 121.052 0.939 RESID 47 (A): HA 4.190 4.190 3.911 0.279 RESID 47 (A): C 180.457 180.457 179.401 1.056 RESID 47 (A): CA 55.048 55.048 55.195 -0.147 RESID 47 (A): CB 18.337 18.337 18.066 0.272 RESID 47 (A): H 7.716 7.716 8.413 -0.697 RESID 48 (D): N 120.788 120.788 118.459 2.329 RESID 48 (D): HA 4.505 4.505 4.419 0.086 RESID 48 (D): C 178.596 178.596 178.056 0.540 RESID 48 (D): CA 57.361 57.361 56.395 0.966 RESID 48 (D): CB 40.076 40.076 41.195 -1.119 RESID 48 (D): H 8.316 8.316 7.456 0.860 RESID 49 (R): N 120.274 120.274 120.668 -0.394 RESID 49 (R): HA 3.952 3.952 3.990 -0.038 RESID 49 (R): C 178.454 178.454 178.492 -0.038 RESID 49 (R): CA 58.133 58.133 58.743 -0.610 RESID 49 (R): CB 29.231 29.231 30.001 -0.770 RESID 49 (R): H 8.459 8.459 8.122 0.337 RESID 50 (E): N 118.834 118.834 116.291 2.543 RESID 50 (E): HA 4.101 4.101 4.077 0.024 RESID 50 (E): C 178.353 178.353 178.559 -0.206 RESID 50 (E): CA 58.928 58.928 58.797 0.131 RESID 50 (E): CB 29.530 29.530 29.201 0.329 RESID 50 (E): H 7.734 7.734 8.309 -0.575 RESID 51 (R): N 119.239 119.239 117.213 2.026 RESID 51 (R): HA 4.240 4.240 4.243 -0.003 RESID 51 (R): C 178.370 178.370 178.824 -0.454 RESID 51 (R): CA 58.105 58.105 58.248 -0.143 RESID 51 (R): CB 30.649 30.649 30.590 0.059 RESID 51 (R): H 7.694 7.694 7.398 0.296 RESID 52 (E): N 119.667 119.667 120.201 -0.534 RESID 52 (E): HA 4.099 4.099 4.017 0.082 RESID 52 (E): C 178.370 178.370 178.424 -0.054 RESID 52 (E): CA 58.538 58.538 59.557 -1.019 RESID 52 (E): CB 29.661 29.661 29.039 0.622 RESID 52 (E): H 8.299 8.299 8.196 0.103 RESID 53 (E): N 119.152 119.152 118.125 1.027 RESID 53 (E): HA 4.210 4.210 3.997 0.213 RESID 53 (E): C 177.740 177.740 178.765 -1.025 RESID 53 (E): CA 58.172 58.172 59.355 -1.183 RESID 53 (E): CB 29.530 29.530 29.358 0.172 RESID 53 (E): H 8.098 8.098 7.821 0.277 RESID 54 (E): N 120.097 120.097 117.503 2.594 RESID 54 (E): HA 4.212 4.212 4.214 -0.002 RESID 54 (E): C 177.443 177.443 177.891 -0.448 RESID 54 (E): CA 58.081 58.081 58.391 -0.310 RESID 54 (E): CB 29.788 29.788 29.756 0.032 RESID 54 (E): H 7.968 7.968 7.873 0.095 RESID 55 (L): N 120.563 120.563 119.418 1.145 RESID 55 (L): HA 4.288 4.288 4.244 0.044 RESID 55 (L): C 177.735 177.735 178.535 -0.800 RESID 55 (L): CA 56.070 56.070 56.834 -0.764 RESID 55 (L): CB 42.062 42.062 42.153 -0.090 RESID 55 (L): H 7.905 7.905 7.089 0.816 RESID 56 (L): N 121.250 121.250 118.659 2.591 RESID 56 (L): HA 4.312 4.312 4.111 0.201 RESID 56 (L): C 177.726 177.726 177.126 0.600 RESID 56 (L): CA 55.979 55.979 57.175 -1.196 RESID 56 (L): CB 42.635 42.635 42.456 0.179 RESID 56 (L): H 7.859 7.859 8.439 -0.580 RESID 57 (E): N 120.632 120.632 119.042 1.590 RESID 57 (E): HA 4.283 4.283 4.442 -0.159 RESID 57 (E): C 176.553 176.553 175.415 1.138 RESID 57 (E): CA 57.076 57.076 55.446 1.630 RESID 57 (E): CB 30.052 30.052 30.863 -0.811 RESID 57 (E): H 8.153 8.153 7.683 0.470 RESID 58 (R): N 121.282 121.282 125.211 -3.929 RESID 58 (R): HA 4.372 4.372 4.600 -0.228 RESID 58 (R): C 176.169 176.169 176.223 -0.054 RESID 58 (R): CA 56.344 56.344 55.952 0.392 RESID 58 (R): CB 31.102 31.102 32.105 -1.003 RESID 58 (R): H 8.146 8.146 8.566 -0.420 RESID 59 (D): N 121.619 121.619 126.980 -5.361 RESID 59 (D): HA 4.639 4.639 4.739 -0.101 RESID 59 (D): C 176.553 176.553 177.141 -0.588 RESID 59 (D): CA 54.768 54.768 56.909 -2.141 RESID 59 (D): CB 41.256 41.256 40.617 0.638 RESID 59 (D): H 8.386 8.386 8.923 -0.537 RESID 60 (E): N 121.214 121.214 116.527 4.687 RESID 60 (E): HA 4.273 4.273 4.081 0.192 RESID 60 (E): C 176.876 176.876 177.502 -0.626 RESID 60 (E): CA 57.361 57.361 57.798 -0.437 RESID 60 (E): CB 30.425 30.425 29.133 1.292 RESID 60 (E): H 8.372 8.372 8.513 -0.141 RESID 61 (E): N 121.077 121.077 120.051 1.026 RESID 61 (E): HA 4.210 4.210 4.156 0.054 RESID 61 (E): C 176.832 176.832 177.425 -0.593 RESID 61 (E): CA 57.734 57.734 59.048 -1.314 RESID 61 (E): CB 30.425 30.425 30.193 0.232 RESID 61 (E): H 8.384 8.384 7.942 0.442 RESID 62 (E): N 121.155 121.155 116.469 4.686 RESID 62 (E): HA 4.249 4.249 4.585 -0.336 RESID 62 (E): C 176.432 176.432 175.278 1.154 RESID 62 (E): CA 57.137 57.137 56.760 0.377 RESID 62 (E): CB 30.425 30.425 31.862 -1.437 RESID 62 (E): H 8.300 8.300 8.072 0.228 RESID 63 (A): N 124.607 124.607 120.413 4.194 RESID 63 (A): HA 4.293 4.293 4.478 -0.185 RESID 63 (A): C 177.483 177.483 176.917 0.566 RESID 63 (A): CA 52.915 52.915 51.551 1.364 RESID 63 (A): CB 19.070 19.070 19.165 -0.095 RESID 63 (A): H 8.178 8.178 8.193 -0.015 RESID 64 (I): N 118.941 118.941 122.436 -3.495 RESID 64 (I): HA 4.076 4.076 4.138 -0.062 RESID 64 (I): C 176.047 176.047 174.968 1.079 RESID 64 (I): CA 61.342 61.342 61.262 0.080 RESID 64 (I): CB 38.700 38.700 35.606 3.094 RESID 64 (I): H 7.872 7.872 8.557 -0.685 RESID 65 (F): N 122.809 122.809 119.966 2.843 RESID 65 (F): HA 4.615 4.615 4.753 -0.138 RESID 65 (F): C 176.270 176.270 175.505 0.765 RESID 65 (F): CA 57.807 57.807 57.931 -0.124 RESID 65 (F): CB 39.827 39.827 40.639 -0.812 RESID 65 (F): H 8.188 8.188 7.892 0.296 RESID 66 (G): N 110.278 110.278 110.079 0.199 RESID 66 (G): C 173.802 173.802 172.788 1.014 RESID 66 (G): CA 45.391 45.391 44.325 1.066 RESID 66 (G): H 8.213 8.213 6.799 1.414 RESID 67 (D): N 120.510 120.510 118.062 2.448 RESID 67 (D): HA 4.599 4.599 4.250 0.349 RESID 67 (D): C 176.897 176.897 175.716 1.181 RESID 67 (D): CA 54.425 54.425 55.552 -1.127 RESID 67 (D): CB 41.265 41.265 40.661 0.604 RESID 67 (D): H 8.254 8.254 8.665 -0.411 RESID 68 (G): N 108.789 108.789 105.504 3.285 RESID 68 (G): C 174.307 174.307 172.810 1.497 RESID 68 (G): CA 46.020 46.020 44.450 1.570 RESID 68 (G): H 8.342 8.342 7.746 0.596 RESID 69 (F): N 119.903 119.903 116.954 2.949 RESID 69 (F): HA 4.599 4.599 5.063 -0.464 RESID 69 (F): C 176.432 176.432 175.762 0.670 RESID 69 (F): CA 58.146 58.146 55.908 2.238 RESID 69 (F): CB 39.339 39.339 38.561 0.778 RESID 69 (F): H 8.178 8.178 8.159 0.019 RESID 70 (G): N 110.089 110.089 109.042 1.047 RESID 70 (G): C 174.227 174.227 175.615 -1.388 RESID 70 (G): CA 45.628 45.628 45.409 0.219 RESID 70 (G): H 8.382 8.382 8.378 0.004 RESID 71 (L): N 121.600 121.600 119.666 1.934 RESID 71 (L): HA 4.290 4.290 4.194 0.096 RESID 71 (L): C 177.645 177.645 176.629 1.016 RESID 71 (L): CA 55.500 55.500 56.335 -0.835 RESID 71 (L): CB 42.400 42.400 42.345 0.055 RESID 71 (L): H 8.069 8.069 7.826 0.243 RESID 72 (K): N 121.214 121.214 115.369 5.845 RESID 72 (K): HA 4.283 4.283 4.570 -0.287 RESID 72 (K): C 176.553 176.553 174.649 1.904 RESID 72 (K): CA 56.594 56.594 55.836 0.758 RESID 72 (K): CB 32.765 32.765 34.414 -1.649 RESID 72 (K): H 8.372 8.372 7.805 0.567 RESID 73 (A): N 124.187 124.187 126.802 -2.615 RESID 73 (A): HA 4.347 4.347 4.712 -0.365 RESID 73 (A): C 178.009 178.009 176.510 1.499 RESID 73 (A): CA 52.597 52.597 52.834 -0.237 RESID 73 (A): CB 19.239 19.239 20.241 -1.002 RESID 73 (A): H 8.188 8.188 8.521 -0.333 RESID 74 (T): N 112.973 112.973 117.978 -5.005 RESID 74 (T): HA 4.339 4.339 4.328 0.011 RESID 74 (T): C 174.753 174.753 174.650 0.103 RESID 74 (T): CA 62.046 62.046 62.760 -0.713 RESID 74 (T): CB 69.779 69.779 68.743 1.036 RESID 74 (T): H 8.054 8.054 8.161 -0.107 RESID 75 (R): N 123.112 123.112 127.685 -4.573 RESID 75 (R): HA 4.371 4.371 4.324 0.047 RESID 75 (R): C 176.411 176.411 176.110 0.301 RESID 75 (R): CA 56.801 56.801 54.928 1.873 RESID 75 (R): CB 30.798 30.798 28.734 2.064 RESID 75 (R): H 8.296 8.296 8.742 -0.446 RESID 76 (R): N 121.977 121.977 124.551 -2.574 RESID 76 (R): HA 4.362 4.362 4.412 -0.050 RESID 76 (R): C 176.411 176.411 176.592 -0.181 RESID 76 (R): CA 56.689 56.689 56.197 0.492 RESID 76 (R): CB 30.873 30.873 30.659 0.214 RESID 76 (R): H 8.360 8.360 7.968 0.392 RESID 77 (S): N 116.981 116.981 122.957 -5.976 RESID 77 (S): HA 4.483 4.483 4.580 -0.097 RESID 77 (S): C 174.672 174.672 174.310 0.362 RESID 77 (S): CA 58.497 58.497 57.508 0.990 RESID 77 (S): CB 63.839 63.839 61.913 1.926 RESID 77 (S): H 8.325 8.325 8.900 -0.575 RESID 78 (R): N 123.324 123.324 123.174 0.150 RESID 78 (R): HA 4.377 4.377 4.094 0.283 RESID 78 (R): C 176.492 176.492 177.669 -1.177 RESID 78 (R): CA 56.619 56.619 58.672 -2.053 RESID 78 (R): CB 30.873 30.873 30.310 0.563 RESID 78 (R): H 8.421 8.421 7.775 0.646 RESID 79 (K): N 122.352 122.352 118.896 3.456 RESID 79 (K): HA 4.266 4.266 4.277 -0.011 RESID 79 (K): C 176.472 176.472 176.669 -0.197 RESID 79 (K): CA 57.076 57.076 56.964 0.112 RESID 79 (K): CB 33.186 33.186 32.621 0.565 RESID 79 (K): H 8.300 8.300 8.418 -0.118 RESID 80 (A): N 124.816 124.816 122.577 2.239 RESID 80 (A): HA 4.308 4.308 4.365 -0.057 RESID 80 (A): C 177.787 177.787 177.590 0.197 RESID 80 (A): CA 52.597 52.597 52.046 0.551 RESID 80 (A): CB 19.180 19.180 17.349 1.831 RESID 80 (A): H 8.269 8.269 8.025 0.244 RESID 81 (E): N 120.243 120.243 123.038 -2.795 RESID 81 (E): HA 4.278 4.278 4.146 0.132 RESID 81 (E): C 176.614 176.614 177.960 -1.346 RESID 81 (E): CA 56.893 56.893 57.757 -0.864 RESID 81 (E): CB 30.374 30.374 30.444 -0.070 RESID 81 (E): H 8.283 8.283 8.158 0.125 RESID 82 (R): N 121.743 121.743 118.416 3.327 RESID 82 (R): HA 4.378 4.378 3.937 0.441 RESID 82 (R): C 175.946 175.946 175.591 0.355 RESID 82 (R): CA 56.047 56.047 57.560 -1.513 RESID 82 (R): CB 30.757 30.757 29.020 1.737 RESID 82 (R): H 8.256 8.256 8.709 -0.453 RESID 83 (A): N 125.049 125.049 123.348 1.701 RESID 83 (A): HA 4.313 4.313 4.056 0.257 RESID 83 (A): C 177.322 177.322 176.734 0.588 RESID 83 (A): CA 52.872 52.872 52.859 0.013 RESID 83 (A): CB 19.239 19.239 17.943 1.296 RESID 83 (A): H 8.241 8.241 8.290 -0.049 RESID 84 (K): N 121.088 121.088 117.868 3.220 RESID 84 (K): HA 4.286 4.286 4.020 0.266 RESID 84 (K): C 175.460 175.460 175.214 0.246 RESID 84 (K): CA 56.316 56.316 56.514 -0.198 RESID 84 (K): CB 32.923 32.923 32.248 0.675 RESID 84 (K): H 8.186 8.186 8.434 -0.248 N HA C CA CB H RESID 13 (P): ----- -0.314 1.199 0.467 1.394 ----- RESID 14 (G): -0.179 ----- -1.185 0.384 ----- 0.160 RESID 15 (V): 2.298 0.082 0.336 -1.659 0.595 0.068 RESID 16 (F): 4.461 0.031 2.667 1.111 -2.177 0.523 RESID 17 (R): -1.425 -0.216 1.198 2.823 -0.793 0.536 RESID 18 (T): 0.266 0.068 -1.112 -0.159 0.632 -0.135 RESID 19 (R): -4.518 0.076 -0.310 0.868 2.422 -0.635 RESID 20 (G): 0.095 ----- -0.009 0.320 ----- 0.341 RESID 21 (L): -0.512 0.241 0.933 -0.060 -0.056 0.189 RESID 22 (T): -3.052 0.200 0.114 0.014 0.539 -0.343 RESID 23 (D): -0.700 0.157 0.502 -0.272 -0.974 0.051 RESID 24 (E): 1.465 0.078 0.600 0.187 0.117 -0.159 RESID 25 (E): 0.453 -0.022 -0.739 -0.060 1.016 0.065 RESID 26 (Y): -0.256 0.079 0.038 0.757 -0.832 0.090 RESID 27 (D): -0.858 0.195 0.677 -0.354 -0.025 -0.633 RESID 28 (E): 0.793 0.100 -0.173 0.110 -0.482 -0.406 RESID 29 (F): 0.753 -0.166 -0.939 0.466 -0.848 0.007 RESID 30 (K): -0.518 -0.219 0.637 0.354 0.057 0.043 RESID 31 (K): 0.734 0.165 0.698 0.061 0.093 -0.538 RESID 32 (R): 2.183 0.088 0.584 0.091 1.285 -0.106 RESID 33 (R): 0.686 -0.247 0.725 0.321 -0.202 0.303 RESID 34 (E): 0.510 0.079 0.419 -0.263 0.060 -0.565 RESID 35 (S): -1.057 0.173 -0.955 -1.102 0.282 -0.064 RESID 36 (R): 0.163 0.024 1.532 0.979 0.353 -0.009 RESID 37 (G): 3.314 ----- -0.171 1.109 ----- 0.120 RESID 38 (G): -1.671 ----- -0.575 0.045 ----- -0.374 RESID 39 (K): -1.147 0.094 -0.217 -0.315 -0.626 -0.103 RESID 40 (Y): -0.380 0.295 0.282 1.310 0.880 -0.501 RESID 41 (S): 4.034 0.419 0.204 -0.522 2.854 0.719 RESID 42 (I): 0.577 0.092 -0.437 -0.782 -0.743 -0.171 RESID 43 (D): -1.014 0.033 0.947 -1.046 0.909 -1.112 RESID 44 (D): 2.522 -0.084 -0.820 0.328 1.082 -0.852 RESID 45 (Y): -0.142 0.169 -0.434 -0.354 -0.208 0.481 RESID 46 (L): -1.177 -0.090 1.110 0.112 -0.212 -0.211 RESID 47 (A): 0.939 0.279 1.056 -0.147 0.272 -0.697 RESID 48 (D): 2.329 0.086 0.540 0.966 -1.119 0.860 RESID 49 (R): -0.394 -0.038 -0.038 -0.610 -0.770 0.337 RESID 50 (E): 2.543 0.024 -0.206 0.131 0.329 -0.575 RESID 51 (R): 2.026 -0.003 -0.454 -0.143 0.059 0.296 RESID 52 (E): -0.534 0.082 -0.054 -1.019 0.622 0.103 RESID 53 (E): 1.027 0.213 -1.025 -1.183 0.172 0.277 RESID 54 (E): 2.594 -0.002 -0.448 -0.310 0.032 0.095 RESID 55 (L): 1.145 0.044 -0.800 -0.764 -0.090 0.816 RESID 56 (L): 2.591 0.201 0.600 -1.196 0.179 -0.580 RESID 57 (E): 1.590 -0.159 1.138 1.630 -0.811 0.470 RESID 58 (R): -3.929 -0.228 -0.054 0.392 -1.003 -0.420 RESID 59 (D): -5.361 -0.101 -0.588 -2.141 0.638 -0.537 RESID 60 (E): 4.687 0.192 -0.626 -0.437 1.292 -0.141 RESID 61 (E): 1.026 0.054 -0.593 -1.314 0.232 0.442 RESID 62 (E): 4.686 -0.336 1.154 0.377 -1.437 0.228 RESID 63 (A): 4.194 -0.185 0.566 1.364 -0.095 -0.015 RESID 64 (I): -3.495 -0.062 1.079 0.080 3.094 -0.685 RESID 65 (F): 2.843 -0.138 0.765 -0.124 -0.812 0.296 RESID 66 (G): 0.199 ----- 1.014 1.066 ----- 1.414 RESID 67 (D): 2.448 0.349 1.181 -1.127 0.604 -0.411 RESID 68 (G): 3.285 ----- 1.497 1.570 ----- 0.596 RESID 69 (F): 2.949 -0.464 0.670 2.238 0.778 0.019 RESID 70 (G): 1.047 ----- -1.388 0.219 ----- 0.004 RESID 71 (L): 1.934 0.096 1.016 -0.835 0.055 0.243 RESID 72 (K): 5.845 -0.287 1.904 0.758 -1.649 0.567 RESID 73 (A): -2.615 -0.365 1.499 -0.237 -1.002 -0.333 RESID 74 (T): -5.005 0.011 0.103 -0.713 1.036 -0.107 RESID 75 (R): -4.573 0.047 0.301 1.873 2.064 -0.446 RESID 76 (R): -2.574 -0.050 -0.181 0.492 0.214 0.392 RESID 77 (S): -5.976 -0.097 0.362 0.990 1.926 -0.575 RESID 78 (R): 0.150 0.283 -1.177 -2.053 0.563 0.646 RESID 79 (K): 3.456 -0.011 -0.197 0.112 0.565 -0.118 RESID 80 (A): 2.239 -0.057 0.197 0.551 1.831 0.244 RESID 81 (E): -2.795 0.132 -1.346 -0.864 -0.070 0.125 RESID 82 (R): 3.327 0.441 0.355 -1.513 1.737 -0.453 RESID 83 (A): 1.701 0.257 0.588 0.013 1.296 -0.049 RESID 84 (K): 3.220 0.266 0.246 -0.198 0.675 -0.248 DATA CS_STAT_INFO N RMS: 2.587 ppm Count: 72 Average Difference: -0.489 +/- 2.558 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 80 Average Difference: -0.072 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.852 ppm Count: 73 Average Difference: -0.224 +/- 0.828 ppm DATA CS_STAT_INFO CA RMS: 0.934 ppm Count: 73 Average Difference: -0.035 +/- 0.940 ppm DATA CS_STAT_INFO CB RMS: 1.064 ppm Count: 66 Average Difference: -0.251 +/- 1.042 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 72 Average Difference: 0.018 +/- 0.454 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 12 (R): N 121.400 121.400 120.845 0.555 RESID 12 (R): HA 4.640 4.640 4.588 0.052 RESID 12 (R): C 174.242 174.242 174.534 -0.292 RESID 12 (R): CA 53.900 53.900 54.673 -0.773 RESID 12 (R): CB 30.400 30.400 30.572 -0.172 RESID 12 (R): H 8.140 8.140 8.360 -0.220 RESID 13 (P): HA 4.457 4.457 4.565 -0.108 RESID 13 (P): C 177.524 177.524 177.210 0.314 RESID 13 (P): CA 63.259 63.259 62.771 0.488 RESID 13 (P): CB 32.067 32.067 32.460 -0.393 RESID 14 (G): N 109.192 109.192 112.331 -3.139 RESID 14 (G): C 174.227 174.227 175.089 -0.862 RESID 14 (G): CA 45.497 45.497 45.692 -0.195 RESID 14 (G): H 8.467 8.467 8.751 -0.284 RESID 15 (V): N 119.157 119.157 118.161 0.996 RESID 15 (V): HA 4.081 4.081 4.504 -0.423 RESID 15 (V): C 175.986 175.986 175.304 0.682 RESID 15 (V): CA 62.529 62.529 62.440 0.089 RESID 15 (V): CB 32.491 32.491 32.571 -0.080 RESID 15 (V): H 7.837 7.837 7.784 0.053 RESID 16 (F): N 123.110 123.110 124.848 -1.738 RESID 16 (F): HA 4.614 4.614 4.622 -0.008 RESID 16 (F): C 175.804 175.804 174.330 1.474 RESID 16 (F): CA 58.398 58.398 57.266 1.132 RESID 16 (F): CB 39.475 39.475 38.146 1.329 RESID 16 (F): H 8.265 8.265 8.313 -0.048 RESID 17 (R): N 122.074 122.074 129.605 -7.531 RESID 17 (R): HA 4.323 4.323 4.337 -0.014 RESID 17 (R): C 176.452 176.452 175.744 0.708 RESID 17 (R): CA 56.710 56.710 54.921 1.789 RESID 17 (R): CB 30.937 30.937 27.832 3.105 RESID 17 (R): H 8.155 8.155 8.126 0.029 RESID 18 (T): N 114.223 114.223 113.341 0.882 RESID 18 (T): HA 4.231 4.231 3.957 0.274 RESID 18 (T): C 174.348 174.348 172.796 1.552 RESID 18 (T): CA 62.410 62.410 62.979 -0.569 RESID 18 (T): CB 69.509 69.509 68.989 0.520 RESID 18 (T): H 8.015 8.015 8.402 -0.387 RESID 19 (R): N 120.957 120.957 118.872 2.085 RESID 19 (R): HA 4.323 4.323 4.123 0.200 RESID 19 (R): C 175.986 175.986 176.279 -0.293 RESID 19 (R): CA 56.093 56.093 55.460 0.633 RESID 19 (R): CB 30.480 30.480 29.546 0.934 RESID 19 (R): H 8.080 8.080 8.432 -0.352 RESID 20 (G): N 107.963 107.963 108.693 -0.730 RESID 20 (G): C 173.802 173.802 174.041 -0.239 RESID 20 (G): CA 45.273 45.273 44.777 0.496 RESID 20 (G): H 8.241 8.241 7.659 0.582 RESID 21 (L): N 121.181 121.181 122.726 -1.545 RESID 21 (L): HA 4.770 4.770 4.378 0.392 RESID 21 (L): C 178.414 178.414 176.810 1.604 RESID 21 (L): CA 54.677 54.677 55.048 -0.372 RESID 21 (L): CB 43.142 43.142 42.664 0.478 RESID 21 (L): H 7.967 7.967 7.631 0.336 RESID 22 (T): N 114.494 114.494 117.788 -3.294 RESID 22 (T): HA 4.558 4.558 4.322 0.236 RESID 22 (T): C 175.359 175.359 175.331 0.028 RESID 22 (T): CA 61.316 61.316 61.034 0.282 RESID 22 (T): CB 71.015 71.015 70.235 0.780 RESID 22 (T): H 9.075 9.075 8.075 1.000 RESID 23 (D): N 121.204 121.204 121.184 0.020 RESID 23 (D): HA 4.485 4.485 4.301 0.184 RESID 23 (D): C 178.697 178.697 178.379 0.318 RESID 23 (D): CA 58.315 58.315 58.264 0.051 RESID 23 (D): CB 39.931 39.931 40.881 -0.950 RESID 23 (D): H 8.943 8.943 8.824 0.119 RESID 24 (E): N 119.241 119.241 118.532 0.709 RESID 24 (E): HA 4.199 4.199 4.052 0.147 RESID 24 (E): C 179.911 179.911 179.195 0.716 RESID 24 (E): CA 59.973 59.973 59.625 0.348 RESID 24 (E): CB 29.306 29.306 29.454 -0.148 RESID 24 (E): H 8.741 8.741 8.697 0.044 RESID 25 (E): N 121.151 121.151 120.046 1.105 RESID 25 (E): HA 4.200 4.200 4.241 -0.041 RESID 25 (E): C 178.394 178.394 179.163 -0.769 RESID 25 (E): CA 59.178 59.178 58.901 0.277 RESID 25 (E): CB 30.873 30.873 29.570 1.303 RESID 25 (E): H 7.801 7.801 7.701 0.100 RESID 26 (Y): N 120.692 120.692 120.991 -0.299 RESID 26 (Y): HA 4.184 4.184 4.098 0.086 RESID 26 (Y): C 177.483 177.483 177.663 -0.180 RESID 26 (Y): CA 61.924 61.924 61.397 0.527 RESID 26 (Y): CB 37.837 37.837 38.566 -0.728 RESID 26 (Y): H 8.897 8.897 8.796 0.101 RESID 27 (D): N 118.898 118.898 119.199 -0.301 RESID 27 (D): HA 4.338 4.338 4.177 0.161 RESID 27 (D): C 178.535 178.535 178.318 0.217 RESID 27 (D): CA 57.864 57.864 57.978 -0.114 RESID 27 (D): CB 40.797 40.797 40.742 0.055 RESID 27 (D): H 8.135 8.135 8.463 -0.328 RESID 28 (E): N 121.020 121.020 120.398 0.622 RESID 28 (E): HA 4.101 4.101 4.063 0.038 RESID 28 (E): C 178.394 178.394 178.544 -0.150 RESID 28 (E): CA 59.450 59.450 59.083 0.367 RESID 28 (E): CB 29.231 29.231 29.477 -0.246 RESID 28 (E): H 7.655 7.655 7.874 -0.219 RESID 29 (F): N 121.567 121.567 120.729 0.838 RESID 29 (F): HA 3.765 3.765 3.853 -0.088 RESID 29 (F): C 176.169 176.169 177.113 -0.944 RESID 29 (F): CA 61.371 61.371 60.788 0.583 RESID 29 (F): CB 37.588 37.588 38.388 -0.800 RESID 29 (F): H 8.471 8.471 8.427 0.044 RESID 30 (K): N 118.916 118.916 119.368 -0.452 RESID 30 (K): HA 3.137 3.137 3.357 -0.220 RESID 30 (K): C 179.445 179.445 178.749 0.696 RESID 30 (K): CA 60.346 60.346 60.088 0.258 RESID 30 (K): CB 31.992 31.992 31.925 0.067 RESID 30 (K): H 8.287 8.287 8.208 0.079 RESID 31 (K): N 120.113 120.113 118.949 1.164 RESID 31 (K): HA 4.018 4.018 3.833 0.185 RESID 31 (K): C 179.918 179.918 179.060 0.858 RESID 31 (K): CA 59.700 59.700 60.001 -0.301 RESID 31 (K): CB 32.300 32.300 32.219 0.081 RESID 31 (K): H 7.690 7.690 8.059 -0.369 RESID 32 (R): N 121.200 121.200 118.281 2.919 RESID 32 (R): HA 3.893 3.893 3.803 0.090 RESID 32 (R): C 178.990 178.990 178.172 0.818 RESID 32 (R): CA 59.452 59.452 59.632 -0.180 RESID 32 (R): CB 31.284 31.284 30.158 1.126 RESID 32 (R): H 8.299 8.299 8.264 0.035 RESID 33 (R): N 120.223 120.223 120.004 0.219 RESID 33 (R): HA 3.698 3.698 3.955 -0.257 RESID 33 (R): C 178.697 178.697 178.199 0.498 RESID 33 (R): CA 59.607 59.607 59.412 0.195 RESID 33 (R): CB 29.570 29.570 29.783 -0.213 RESID 33 (R): H 8.704 8.704 8.345 0.359 RESID 34 (E): N 119.860 119.860 118.981 0.879 RESID 34 (E): HA 4.046 4.046 4.003 0.043 RESID 34 (E): C 179.850 179.850 179.390 0.460 RESID 34 (E): CA 59.210 59.210 59.053 0.157 RESID 34 (E): CB 29.380 29.380 28.985 0.395 RESID 34 (E): H 7.941 7.941 8.399 -0.458 RESID 35 (S): N 115.261 115.261 115.932 -0.671 RESID 35 (S): HA 4.378 4.378 4.201 0.177 RESID 35 (S): C 175.339 175.339 176.261 -0.922 RESID 35 (S): CA 60.068 60.068 60.925 -0.857 RESID 35 (S): CB 63.321 63.321 63.183 0.138 RESID 35 (S): H 7.813 7.813 7.725 0.088 RESID 36 (R): N 119.557 119.557 119.559 -0.002 RESID 36 (R): HA 4.439 4.439 4.358 0.081 RESID 36 (R): C 177.524 177.524 176.012 1.512 RESID 36 (R): CA 55.794 55.794 55.134 0.660 RESID 36 (R): CB 30.276 30.276 30.320 -0.044 RESID 36 (R): H 7.459 7.459 7.437 0.022 RESID 37 (G): N 109.722 109.722 106.090 3.632 RESID 37 (G): C 175.117 175.117 174.952 0.165 RESID 37 (G): CA 46.691 46.691 45.256 1.435 RESID 37 (G): H 7.981 7.981 7.934 0.047 RESID 38 (G): N 104.904 104.904 106.279 -1.375 RESID 38 (G): C 174.489 174.489 175.442 -0.953 RESID 38 (G): CA 45.012 45.012 45.098 -0.086 RESID 38 (G): H 8.271 8.271 8.654 -0.383 RESID 39 (K): N 122.169 122.169 123.306 -1.137 RESID 39 (K): HA 4.515 4.515 4.390 0.125 RESID 39 (K): C 174.995 174.995 175.101 -0.106 RESID 39 (K): CA 55.622 55.622 55.847 -0.225 RESID 39 (K): CB 30.846 30.846 31.502 -0.656 RESID 39 (K): H 7.471 7.471 7.460 0.011 RESID 40 (Y): N 123.749 123.749 122.991 0.758 RESID 40 (Y): HA 4.893 4.893 4.674 0.219 RESID 40 (Y): C 173.883 173.883 173.687 0.196 RESID 40 (Y): CA 58.629 58.629 56.792 1.837 RESID 40 (Y): CB 40.871 40.871 40.606 0.265 RESID 40 (Y): H 7.687 7.687 8.076 -0.389 RESID 41 (S): N 124.561 124.561 122.033 2.528 RESID 41 (S): HA 5.061 5.061 4.651 0.410 RESID 41 (S): C 175.258 175.258 174.863 0.395 RESID 41 (S): CA 56.913 56.913 57.529 -0.616 RESID 41 (S): CB 67.136 67.136 64.343 2.793 RESID 41 (S): H 9.246 9.246 8.080 1.166 RESID 42 (I): N 122.298 122.298 121.700 0.598 RESID 42 (I): HA 3.384 3.384 3.328 0.056 RESID 42 (I): C 176.573 176.573 176.792 -0.219 RESID 42 (I): CA 63.317 63.317 63.715 -0.397 RESID 42 (I): CB 37.290 37.290 38.042 -0.752 RESID 42 (I): H 8.848 8.848 8.947 -0.099 RESID 43 (D): N 118.987 118.987 119.545 -0.558 RESID 43 (D): HA 4.317 4.317 4.286 0.031 RESID 43 (D): C 178.940 178.940 178.229 0.711 RESID 43 (D): CA 57.809 57.809 58.326 -0.517 RESID 43 (D): CB 40.722 40.722 40.037 0.685 RESID 43 (D): H 7.673 7.673 8.667 -0.994 RESID 44 (D): N 121.961 121.961 119.690 2.271 RESID 44 (D): HA 4.259 4.259 4.383 -0.124 RESID 44 (D): C 177.564 177.564 178.361 -0.797 RESID 44 (D): CA 57.624 57.624 57.796 -0.172 RESID 44 (D): CB 41.244 41.244 40.651 0.593 RESID 44 (D): H 7.610 7.610 8.261 -0.651 RESID 45 (Y): N 121.352 121.352 121.907 -0.555 RESID 45 (Y): HA 4.676 4.676 4.579 0.097 RESID 45 (Y): C 177.362 177.362 177.752 -0.390 RESID 45 (Y): CA 60.703 60.703 60.939 -0.236 RESID 45 (Y): CB 38.747 38.747 38.872 -0.125 RESID 45 (Y): H 7.750 7.750 7.288 0.462 RESID 46 (L): N 118.650 118.650 119.087 -0.437 RESID 46 (L): HA 3.697 3.697 3.730 -0.033 RESID 46 (L): C 179.850 179.850 179.023 0.827 RESID 46 (L): CA 57.807 57.807 57.582 0.225 RESID 46 (L): CB 41.205 41.205 41.275 -0.070 RESID 46 (L): H 8.544 8.544 8.875 -0.331 RESID 47 (A): N 121.991 121.991 122.030 -0.039 RESID 47 (A): HA 4.190 4.190 3.948 0.242 RESID 47 (A): C 180.457 180.457 179.131 1.326 RESID 47 (A): CA 55.048 55.048 55.553 -0.506 RESID 47 (A): CB 18.337 18.337 17.972 0.365 RESID 47 (A): H 7.716 7.716 8.216 -0.500 RESID 48 (D): N 120.788 120.788 118.297 2.491 RESID 48 (D): HA 4.505 4.505 4.440 0.065 RESID 48 (D): C 178.596 178.596 178.102 0.494 RESID 48 (D): CA 57.361 57.361 56.310 1.051 RESID 48 (D): CB 40.076 40.076 40.966 -0.890 RESID 48 (D): H 8.316 8.316 7.665 0.651 RESID 49 (R): N 120.274 120.274 120.963 -0.689 RESID 49 (R): HA 3.952 3.952 4.030 -0.078 RESID 49 (R): C 178.454 178.454 178.224 0.230 RESID 49 (R): CA 58.133 58.133 58.868 -0.735 RESID 49 (R): CB 29.231 29.231 29.917 -0.686 RESID 49 (R): H 8.459 8.459 8.310 0.149 RESID 50 (E): N 118.834 118.834 117.699 1.135 RESID 50 (E): HA 4.101 4.101 4.037 0.064 RESID 50 (E): C 178.353 178.353 179.099 -0.746 RESID 50 (E): CA 58.928 58.928 59.034 -0.106 RESID 50 (E): CB 29.530 29.530 28.901 0.629 RESID 50 (E): H 7.734 7.734 8.230 -0.496 RESID 51 (R): N 119.239 119.239 118.790 0.449 RESID 51 (R): HA 4.240 4.240 4.133 0.107 RESID 51 (R): C 178.370 178.370 178.767 -0.397 RESID 51 (R): CA 58.105 58.105 58.059 0.046 RESID 51 (R): CB 30.649 30.649 29.763 0.886 RESID 51 (R): H 7.694 7.694 7.354 0.340 RESID 52 (E): N 119.667 119.667 120.146 -0.479 RESID 52 (E): HA 4.099 4.099 3.942 0.157 RESID 52 (E): C 178.370 178.370 179.006 -0.636 RESID 52 (E): CA 58.538 58.538 59.427 -0.889 RESID 52 (E): CB 29.661 29.661 29.264 0.397 RESID 52 (E): H 8.299 8.299 8.380 -0.081 RESID 53 (E): N 119.152 119.152 117.939 1.213 RESID 53 (E): HA 4.210 4.210 4.050 0.160 RESID 53 (E): C 177.740 177.740 178.743 -1.003 RESID 53 (E): CA 58.172 58.172 58.924 -0.752 RESID 53 (E): CB 29.530 29.530 29.430 0.100 RESID 53 (E): H 8.098 8.098 8.314 -0.216 RESID 54 (E): N 120.097 120.097 115.821 4.276 RESID 54 (E): HA 4.212 4.212 4.251 -0.039 RESID 54 (E): C 177.443 177.443 177.464 -0.021 RESID 54 (E): CA 58.081 58.081 57.849 0.232 RESID 54 (E): CB 29.788 29.788 29.977 -0.188 RESID 54 (E): H 7.968 7.968 7.821 0.147 RESID 55 (L): N 120.563 120.563 119.529 1.034 RESID 55 (L): HA 4.288 4.288 4.335 -0.047 RESID 55 (L): C 177.735 177.735 177.326 0.409 RESID 55 (L): CA 56.070 56.070 55.097 0.973 RESID 55 (L): CB 42.062 42.062 42.491 -0.429 RESID 55 (L): H 7.905 7.905 7.336 0.569 RESID 56 (L): N 121.250 121.250 117.603 3.647 RESID 56 (L): HA 4.312 4.312 4.289 0.023 RESID 56 (L): C 177.726 177.726 177.987 -0.261 RESID 56 (L): CA 55.979 55.979 55.185 0.794 RESID 56 (L): CB 42.635 42.635 42.680 -0.045 RESID 56 (L): H 7.859 7.859 7.887 -0.028 RESID 57 (E): N 120.632 120.632 115.508 5.124 RESID 57 (E): HA 4.283 4.283 3.849 0.434 RESID 57 (E): C 176.553 176.553 177.207 -0.654 RESID 57 (E): CA 57.076 57.076 58.538 -1.462 RESID 57 (E): CB 30.052 30.052 28.618 1.434 RESID 57 (E): H 8.153 8.153 8.619 -0.466 RESID 58 (R): N 121.282 121.282 123.213 -1.931 RESID 58 (R): HA 4.372 4.372 4.124 0.248 RESID 58 (R): C 176.169 176.169 177.249 -1.080 RESID 58 (R): CA 56.344 56.344 57.493 -1.149 RESID 58 (R): CB 31.102 31.102 29.892 1.210 RESID 58 (R): H 8.146 8.146 8.073 0.073 RESID 59 (D): N 121.619 121.619 124.127 -2.508 RESID 59 (D): HA 4.639 4.639 4.395 0.244 RESID 59 (D): C 176.553 176.553 177.536 -0.983 RESID 59 (D): CA 54.768 54.768 57.478 -2.711 RESID 59 (D): CB 41.256 41.256 39.704 1.552 RESID 59 (D): H 8.386 8.386 8.960 -0.574 RESID 60 (E): N 121.214 121.214 120.238 0.976 RESID 60 (E): HA 4.273 4.273 4.147 0.126 RESID 60 (E): C 176.876 176.876 177.788 -0.912 RESID 60 (E): CA 57.361 57.361 58.586 -1.225 RESID 60 (E): CB 30.425 30.425 29.697 0.728 RESID 60 (E): H 8.372 8.372 8.284 0.088 RESID 61 (E): N 121.077 121.077 117.029 4.048 RESID 61 (E): HA 4.210 4.210 4.333 -0.123 RESID 61 (E): C 176.832 176.832 176.573 0.259 RESID 61 (E): CA 57.734 57.734 55.958 1.776 RESID 61 (E): CB 30.425 30.425 29.948 0.477 RESID 61 (E): H 8.384 8.384 8.013 0.371 RESID 62 (E): N 121.155 121.155 117.673 3.482 RESID 62 (E): HA 4.249 4.249 4.266 -0.017 RESID 62 (E): C 176.432 176.432 174.809 1.623 RESID 62 (E): CA 57.137 57.137 58.708 -1.571 RESID 62 (E): CB 30.425 30.425 28.639 1.786 RESID 62 (E): H 8.300 8.300 8.110 0.190 RESID 63 (A): N 124.607 124.607 119.657 4.950 RESID 63 (A): HA 4.293 4.293 4.524 -0.231 RESID 63 (A): C 177.483 177.483 176.225 1.258 RESID 63 (A): CA 52.915 52.915 52.095 0.820 RESID 63 (A): CB 19.070 19.070 18.982 0.088 RESID 63 (A): H 8.178 8.178 7.722 0.456 RESID 64 (I): N 118.941 118.941 118.368 0.573 RESID 64 (I): HA 4.076 4.076 3.978 0.098 RESID 64 (I): C 176.047 176.047 175.051 0.996 RESID 64 (I): CA 61.342 61.342 61.042 0.300 RESID 64 (I): CB 38.700 38.700 39.798 -1.098 RESID 64 (I): H 7.872 7.872 7.727 0.145 RESID 65 (F): N 122.809 122.809 118.283 4.526 RESID 65 (F): HA 4.615 4.615 4.493 0.122 RESID 65 (F): C 176.270 176.270 176.061 0.209 RESID 65 (F): CA 57.807 57.807 57.846 -0.039 RESID 65 (F): CB 39.827 39.827 38.882 0.945 RESID 65 (F): H 8.188 8.188 7.938 0.250 RESID 66 (G): N 110.278 110.278 109.078 1.200 RESID 66 (G): C 173.802 173.802 174.163 -0.361 RESID 66 (G): CA 45.391 45.391 44.410 0.981 RESID 66 (G): H 8.213 8.213 8.546 -0.333 RESID 67 (D): N 120.510 120.510 120.977 -0.467 RESID 67 (D): HA 4.599 4.599 4.689 -0.090 RESID 67 (D): C 176.897 176.897 176.256 0.641 RESID 67 (D): CA 54.425 54.425 54.777 -0.352 RESID 67 (D): CB 41.265 41.265 40.083 1.182 RESID 67 (D): H 8.254 8.254 8.381 -0.127 RESID 68 (G): N 108.789 108.789 108.189 0.600 RESID 68 (G): C 174.307 174.307 173.934 0.373 RESID 68 (G): CA 46.020 46.020 45.174 0.846 RESID 68 (G): H 8.342 8.342 7.245 1.097 RESID 69 (F): N 119.903 119.903 119.298 0.605 RESID 69 (F): HA 4.599 4.599 4.555 0.044 RESID 69 (F): C 176.432 176.432 175.963 0.469 RESID 69 (F): CA 58.146 58.146 55.287 2.859 RESID 69 (F): CB 39.339 39.339 38.474 0.865 RESID 69 (F): H 8.178 8.178 7.606 0.572 RESID 70 (G): N 110.089 110.089 109.761 0.328 RESID 70 (G): C 174.227 174.227 173.899 0.328 RESID 70 (G): CA 45.628 45.628 45.019 0.609 RESID 70 (G): H 8.382 8.382 8.508 -0.126 RESID 71 (L): N 121.600 121.600 119.921 1.679 RESID 71 (L): HA 4.290 4.290 4.365 -0.075 RESID 71 (L): C 177.645 177.645 177.523 0.122 RESID 71 (L): CA 55.500 55.500 55.718 -0.218 RESID 71 (L): CB 42.400 42.400 43.048 -0.648 RESID 71 (L): H 8.069 8.069 7.464 0.605 RESID 72 (K): N 121.214 121.214 119.563 1.651 RESID 72 (K): HA 4.283 4.283 4.524 -0.241 RESID 72 (K): C 176.553 176.553 175.444 1.109 RESID 72 (K): CA 56.594 56.594 55.372 1.222 RESID 72 (K): CB 32.765 32.765 32.436 0.329 RESID 72 (K): H 8.372 8.372 8.274 0.098 RESID 73 (A): N 124.187 124.187 123.953 0.234 RESID 73 (A): HA 4.347 4.347 4.408 -0.061 RESID 73 (A): C 178.009 178.009 177.570 0.439 RESID 73 (A): CA 52.597 52.597 51.976 0.621 RESID 73 (A): CB 19.239 19.239 18.907 0.332 RESID 73 (A): H 8.188 8.188 8.267 -0.079 RESID 74 (T): N 112.973 112.973 111.425 1.548 RESID 74 (T): HA 4.339 4.339 4.423 -0.084 RESID 74 (T): C 174.753 174.753 175.273 -0.520 RESID 74 (T): CA 62.046 62.046 60.991 1.055 RESID 74 (T): CB 69.779 69.779 69.745 0.035 RESID 74 (T): H 8.054 8.054 7.593 0.461 RESID 75 (R): N 123.112 123.112 124.339 -1.227 RESID 75 (R): HA 4.371 4.371 4.252 0.119 RESID 75 (R): C 176.411 176.411 176.083 0.328 RESID 75 (R): CA 56.801 56.801 55.963 0.838 RESID 75 (R): CB 30.798 30.798 30.217 0.581 RESID 75 (R): H 8.296 8.296 8.509 -0.213 RESID 76 (R): N 121.977 121.977 120.159 1.818 RESID 76 (R): HA 4.362 4.362 4.158 0.204 RESID 76 (R): C 176.411 176.411 174.455 1.956 RESID 76 (R): CA 56.689 56.689 56.007 0.682 RESID 76 (R): CB 30.873 30.873 28.284 2.589 RESID 76 (R): H 8.360 8.360 8.443 -0.083 RESID 77 (S): N 116.981 116.981 113.856 3.125 RESID 77 (S): HA 4.483 4.483 4.491 -0.008 RESID 77 (S): C 174.672 174.672 175.045 -0.373 RESID 77 (S): CA 58.497 58.497 58.798 -0.301 RESID 77 (S): CB 63.839 63.839 63.599 0.240 RESID 77 (S): H 8.325 8.325 8.197 0.128 RESID 78 (R): N 123.324 123.324 124.768 -1.444 RESID 78 (R): HA 4.377 4.377 4.630 -0.253 RESID 78 (R): C 176.492 176.492 176.044 0.448 RESID 78 (R): CA 56.619 56.619 56.501 0.118 RESID 78 (R): CB 30.873 30.873 31.071 -0.198 RESID 78 (R): H 8.421 8.421 8.884 -0.463 RESID 79 (K): N 122.352 122.352 120.667 1.685 RESID 79 (K): HA 4.266 4.266 4.530 -0.264 RESID 79 (K): C 176.472 176.472 175.695 0.777 RESID 79 (K): CA 57.076 57.076 55.481 1.595 RESID 79 (K): CB 33.186 33.186 33.174 0.012 RESID 79 (K): H 8.300 8.300 7.938 0.362 RESID 80 (A): N 124.816 124.816 122.856 1.960 RESID 80 (A): HA 4.308 4.308 4.255 0.053 RESID 80 (A): C 177.787 177.787 179.336 -1.549 RESID 80 (A): CA 52.597 52.597 53.581 -0.984 RESID 80 (A): CB 19.180 19.180 18.722 0.458 RESID 80 (A): H 8.269 8.269 8.277 -0.008 RESID 81 (E): N 120.243 120.243 118.269 1.974 RESID 81 (E): HA 4.278 4.278 4.139 0.139 RESID 81 (E): C 176.614 176.614 177.675 -1.061 RESID 81 (E): CA 56.893 56.893 58.578 -1.685 RESID 81 (E): CB 30.374 30.374 29.383 0.991 RESID 81 (E): H 8.283 8.283 8.555 -0.272 RESID 82 (R): N 121.743 121.743 116.446 5.297 RESID 82 (R): HA 4.378 4.378 4.363 0.015 RESID 82 (R): C 175.946 175.946 176.110 -0.164 RESID 82 (R): CA 56.047 56.047 56.208 -0.161 RESID 82 (R): CB 30.757 30.757 30.252 0.506 RESID 82 (R): H 8.256 8.256 7.817 0.439 RESID 83 (A): N 125.049 125.049 122.425 2.624 RESID 83 (A): HA 4.313 4.313 3.978 0.335 RESID 83 (A): C 177.322 177.322 177.594 -0.272 RESID 83 (A): CA 52.872 52.872 54.749 -1.877 RESID 83 (A): CB 19.239 19.239 17.059 2.180 RESID 83 (A): H 8.241 8.241 7.899 0.342 RESID 84 (K): N 121.088 121.088 119.383 1.705 RESID 84 (K): HA 4.286 4.286 4.617 -0.331 RESID 84 (K): C 175.460 175.460 176.042 -0.582 RESID 84 (K): CA 56.316 56.316 56.365 -0.049 RESID 84 (K): CB 32.923 32.923 34.995 -2.071 RESID 84 (K): H 8.186 8.186 8.345 -0.159 N HA C CA CB H RESID 13 (P): ----- -0.108 0.314 0.488 -0.393 ----- RESID 14 (G): -3.139 ----- -0.862 -0.195 ----- -0.284 RESID 15 (V): 0.996 -0.423 0.682 0.089 -0.080 0.053 RESID 16 (F): -1.738 -0.008 1.474 1.132 1.329 -0.048 RESID 17 (R): -7.531 -0.014 0.708 1.789 3.105 0.029 RESID 18 (T): 0.882 0.274 1.552 -0.569 0.520 -0.387 RESID 19 (R): 2.085 0.200 -0.293 0.633 0.934 -0.352 RESID 20 (G): -0.730 ----- -0.239 0.496 ----- 0.582 RESID 21 (L): -1.545 0.392 1.604 -0.372 0.478 0.336 RESID 22 (T): -3.294 0.236 0.028 0.282 0.780 1.000 RESID 23 (D): 0.020 0.184 0.318 0.051 -0.950 0.119 RESID 24 (E): 0.709 0.147 0.716 0.348 -0.148 0.044 RESID 25 (E): 1.105 -0.041 -0.769 0.277 1.303 0.100 RESID 26 (Y): -0.299 0.086 -0.180 0.527 -0.728 0.101 RESID 27 (D): -0.301 0.161 0.217 -0.114 0.055 -0.328 RESID 28 (E): 0.622 0.038 -0.150 0.367 -0.246 -0.219 RESID 29 (F): 0.838 -0.088 -0.944 0.583 -0.800 0.044 RESID 30 (K): -0.452 -0.220 0.696 0.258 0.067 0.079 RESID 31 (K): 1.164 0.185 0.858 -0.301 0.081 -0.369 RESID 32 (R): 2.919 0.090 0.818 -0.180 1.126 0.035 RESID 33 (R): 0.219 -0.257 0.498 0.195 -0.213 0.359 RESID 34 (E): 0.879 0.043 0.460 0.157 0.395 -0.458 RESID 35 (S): -0.671 0.177 -0.922 -0.857 0.138 0.088 RESID 36 (R): -0.002 0.081 1.512 0.660 -0.044 0.022 RESID 37 (G): 3.632 ----- 0.165 1.435 ----- 0.047 RESID 38 (G): -1.375 ----- -0.953 -0.086 ----- -0.383 RESID 39 (K): -1.137 0.125 -0.106 -0.225 -0.656 0.011 RESID 40 (Y): 0.758 0.219 0.196 1.837 0.265 -0.389 RESID 41 (S): 2.528 0.410 0.395 -0.616 2.793 1.166 RESID 42 (I): 0.598 0.056 -0.219 -0.397 -0.752 -0.099 RESID 43 (D): -0.558 0.031 0.711 -0.517 0.685 -0.994 RESID 44 (D): 2.271 -0.124 -0.797 -0.172 0.593 -0.651 RESID 45 (Y): -0.555 0.097 -0.390 -0.236 -0.125 0.462 RESID 46 (L): -0.437 -0.033 0.827 0.225 -0.070 -0.331 RESID 47 (A): -0.039 0.242 1.326 -0.506 0.365 -0.500 RESID 48 (D): 2.491 0.065 0.494 1.051 -0.890 0.651 RESID 49 (R): -0.689 -0.078 0.230 -0.735 -0.686 0.149 RESID 50 (E): 1.135 0.064 -0.746 -0.106 0.629 -0.496 RESID 51 (R): 0.449 0.107 -0.397 0.046 0.886 0.340 RESID 52 (E): -0.479 0.157 -0.636 -0.889 0.397 -0.081 RESID 53 (E): 1.213 0.160 -1.003 -0.752 0.100 -0.216 RESID 54 (E): 4.276 -0.039 -0.021 0.232 -0.188 0.147 RESID 55 (L): 1.034 -0.047 0.409 0.973 -0.429 0.569 RESID 56 (L): 3.647 0.023 -0.261 0.794 -0.045 -0.028 RESID 57 (E): 5.124 0.434 -0.654 -1.462 1.434 -0.466 RESID 58 (R): -1.931 0.248 -1.080 -1.149 1.210 0.073 RESID 59 (D): -2.508 0.244 -0.983 -2.711 1.552 -0.574 RESID 60 (E): 0.976 0.126 -0.912 -1.225 0.728 0.088 RESID 61 (E): 4.048 -0.123 0.259 1.776 0.477 0.371 RESID 62 (E): 3.482 -0.017 1.623 -1.571 1.786 0.190 RESID 63 (A): 4.950 -0.231 1.258 0.820 0.088 0.456 RESID 64 (I): 0.573 0.098 0.996 0.300 -1.098 0.145 RESID 65 (F): 4.526 0.122 0.209 -0.039 0.945 0.250 RESID 66 (G): 1.200 ----- -0.361 0.981 ----- -0.333 RESID 67 (D): -0.467 -0.090 0.641 -0.352 1.182 -0.127 RESID 68 (G): 0.600 ----- 0.373 0.846 ----- 1.097 RESID 69 (F): 0.605 0.044 0.469 2.859 0.865 0.572 RESID 70 (G): 0.328 ----- 0.328 0.609 ----- -0.126 RESID 71 (L): 1.679 -0.075 0.122 -0.218 -0.648 0.605 RESID 72 (K): 1.651 -0.241 1.109 1.222 0.329 0.098 RESID 73 (A): 0.234 -0.061 0.439 0.621 0.332 -0.079 RESID 74 (T): 1.548 -0.084 -0.520 1.055 0.035 0.461 RESID 75 (R): -1.227 0.119 0.328 0.838 0.581 -0.213 RESID 76 (R): 1.818 0.204 1.956 0.682 2.589 -0.083 RESID 77 (S): 3.125 -0.008 -0.373 -0.301 0.240 0.128 RESID 78 (R): -1.444 -0.253 0.448 0.118 -0.198 -0.463 RESID 79 (K): 1.685 -0.264 0.777 1.595 0.012 0.362 RESID 80 (A): 1.960 0.053 -1.549 -0.984 0.458 -0.008 RESID 81 (E): 1.974 0.139 -1.061 -1.685 0.991 -0.272 RESID 82 (R): 5.297 0.015 -0.164 -0.161 0.506 0.439 RESID 83 (A): 2.624 0.335 -0.272 -1.877 2.180 0.342 RESID 84 (K): 1.705 -0.331 -0.582 -0.049 -2.071 -0.159 DATA CS_STAT_INFO N RMS: 2.245 ppm Count: 72 Average Difference: -0.780 +/- 2.120 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 80 Average Difference: -0.079 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 0.783 ppm Count: 73 Average Difference: -0.135 +/- 0.776 ppm DATA CS_STAT_INFO CA RMS: 0.933 ppm Count: 73 Average Difference: -0.094 +/- 0.935 ppm DATA CS_STAT_INFO CB RMS: 0.985 ppm Count: 66 Average Difference: -0.362 +/- 0.923 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 72 Average Difference: -0.034 +/- 0.401 ppm