For BMRB entry 25542: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.478 114.478 115.077 -0.599 RESID 10 (T): HA 4.249 4.249 4.517 -0.268 RESID 10 (T): C 171.741 171.741 174.873 -3.132 RESID 10 (T): CA 62.036 62.036 61.749 0.287 RESID 10 (T): CB 69.784 69.784 69.454 0.330 RESID 10 (T): H 8.118 8.118 8.149 -0.031 RESID 11 (K): N 124.759 124.759 122.849 1.910 RESID 11 (K): HA 4.171 4.171 4.334 -0.163 RESID 11 (K): C 172.964 172.964 177.333 -4.369 RESID 11 (K): CA 56.185 56.185 55.700 0.485 RESID 11 (K): CB 32.819 32.819 33.240 -0.421 RESID 11 (K): H 8.442 8.442 8.416 0.026 RESID 12 (K): N 123.320 123.320 119.363 3.957 RESID 12 (K): HA 4.116 4.116 4.111 0.005 RESID 12 (K): C 173.147 173.147 177.505 -4.358 RESID 12 (K): CA 56.308 56.308 58.020 -1.712 RESID 12 (K): CB 33.205 33.205 32.449 0.756 RESID 12 (K): H 8.239 8.239 8.437 -0.198 RESID 13 (Y): N 119.413 119.413 117.716 1.697 RESID 13 (Y): HA 4.412 4.412 4.583 -0.171 RESID 13 (Y): C 172.016 172.016 175.338 -3.322 RESID 13 (Y): CA 57.378 57.378 57.942 -0.564 RESID 13 (Y): CB 39.946 39.946 40.424 -0.478 RESID 13 (Y): H 8.286 8.286 7.909 0.377 RESID 14 (D): N 120.647 120.647 122.549 -1.902 RESID 14 (D): HA 4.687 4.687 4.845 -0.158 RESID 14 (D): C 173.276 173.276 175.248 -1.972 RESID 14 (D): CA 52.636 52.636 54.453 -1.817 RESID 14 (D): CB 40.205 40.205 42.111 -1.906 RESID 14 (D): H 8.611 8.611 8.485 0.126 RESID 15 (L): N 126.198 126.198 125.753 0.445 RESID 15 (L): HA 3.733 3.733 4.698 -0.965 RESID 15 (L): C 175.592 175.592 177.283 -1.691 RESID 15 (L): CA 53.375 53.375 54.091 -0.716 RESID 15 (L): CB 39.946 39.946 40.877 -0.931 RESID 15 (L): H 8.877 8.877 8.331 0.546 RESID 16 (S): N 116.464 116.464 117.391 -0.927 RESID 16 (S): HA 4.142 4.142 4.154 -0.012 RESID 16 (S): C 173.247 173.247 174.636 -1.389 RESID 16 (S): CA 61.699 61.699 60.590 1.109 RESID 16 (S): CB 62.708 62.708 63.622 -0.914 RESID 16 (S): H 8.132 8.132 8.484 -0.352 RESID 17 (K): N 118.179 118.179 119.398 -1.219 RESID 17 (K): HA 4.501 4.501 4.492 0.009 RESID 17 (K): C 175.079 175.079 175.267 -0.188 RESID 17 (K): CA 55.194 55.194 56.257 -1.063 RESID 17 (K): CB 32.053 32.053 33.728 -1.675 RESID 17 (K): H 8.496 8.496 8.014 0.482 RESID 18 (W): N 121.857 121.857 123.774 -1.917 RESID 18 (W): HA 4.592 4.592 5.022 -0.430 RESID 18 (W): C 174.862 174.862 175.193 -0.331 RESID 18 (W): CA 58.185 58.185 55.113 3.072 RESID 18 (W): CB 28.632 28.632 32.178 -3.546 RESID 18 (W): H 7.830 7.830 8.485 -0.655 RESID 19 (K): N 123.014 123.014 120.660 2.354 RESID 19 (K): HA 4.545 4.545 4.151 0.394 RESID 19 (K): C 175.094 175.094 177.506 -2.412 RESID 19 (K): CA 55.269 55.269 54.309 0.960 RESID 19 (K): CB 33.091 33.091 33.265 -0.174 RESID 19 (K): H 9.533 9.533 7.998 1.535 RESID 20 (Y): N 124.553 124.553 120.023 4.530 RESID 20 (Y): HA 4.015 4.015 4.196 -0.181 RESID 20 (Y): C 174.531 174.531 178.058 -3.527 RESID 20 (Y): CA 63.137 63.137 62.172 0.965 RESID 20 (Y): CB 38.114 38.114 37.029 1.085 RESID 20 (Y): H 9.400 9.400 8.006 1.394 RESID 21 (A): N 117.974 117.974 122.749 -4.775 RESID 21 (A): HA 3.817 3.817 4.138 -0.321 RESID 21 (A): C 176.314 176.314 179.415 -3.101 RESID 21 (A): CA 55.352 55.352 55.580 -0.227 RESID 21 (A): CB 18.607 18.607 17.640 0.967 RESID 21 (A): H 8.991 8.991 8.576 0.415 RESID 22 (E): N 115.300 115.300 118.922 -3.622 RESID 22 (E): HA 4.107 4.107 4.020 0.087 RESID 22 (E): C 177.380 177.380 179.109 -1.729 RESID 22 (E): CA 58.430 58.430 58.854 -0.424 RESID 22 (E): CB 29.870 29.870 28.753 1.117 RESID 22 (E): H 6.842 6.842 8.589 -1.747 RESID 23 (L): N 122.086 122.086 122.301 -0.215 RESID 23 (L): HA 4.166 4.166 4.209 -0.043 RESID 23 (L): C 174.830 174.830 179.278 -4.448 RESID 23 (L): CA 58.643 58.643 58.750 -0.107 RESID 23 (L): CB 43.111 43.111 42.124 0.987 RESID 23 (L): H 7.906 7.906 8.354 -0.448 RESID 24 (R): N 117.974 117.974 119.029 -1.055 RESID 24 (R): HA 3.659 3.659 3.852 -0.193 RESID 24 (R): C 175.240 175.240 178.235 -2.995 RESID 24 (R): CA 59.031 59.031 59.898 -0.868 RESID 24 (R): CB 29.834 29.834 30.073 -0.239 RESID 24 (R): H 8.220 8.220 8.224 -0.004 RESID 25 (D): N 118.179 118.179 118.874 -0.695 RESID 25 (D): HA 4.386 4.386 4.389 -0.003 RESID 25 (D): C 176.554 176.554 178.462 -1.908 RESID 25 (D): CA 57.287 57.287 57.691 -0.404 RESID 25 (D): CB 40.042 40.042 41.059 -1.017 RESID 25 (D): H 8.482 8.482 8.248 0.234 RESID 26 (T): N 118.385 118.385 116.432 1.953 RESID 26 (T): HA 3.900 3.900 4.079 -0.179 RESID 26 (T): C 173.365 173.365 177.044 -3.679 RESID 26 (T): CA 67.774 67.774 66.380 1.394 RESID 26 (T): CB 67.779 67.779 69.072 -1.293 RESID 26 (T): H 7.930 7.930 8.556 -0.626 RESID 27 (I): N 122.497 122.497 119.521 2.976 RESID 27 (I): HA 3.645 3.645 3.911 -0.266 RESID 27 (I): C 174.485 174.485 176.139 -1.654 RESID 27 (I): CA 64.618 64.618 63.443 1.175 RESID 27 (I): CB 37.652 37.652 38.154 -0.502 RESID 27 (I): H 8.145 8.145 7.965 0.180 RESID 28 (N): N 115.095 115.095 115.455 -0.360 RESID 28 (N): HA 4.622 4.622 4.736 -0.114 RESID 28 (N): C 173.902 173.902 176.101 -2.199 RESID 28 (N): CA 54.429 54.429 54.053 0.376 RESID 28 (N): CB 39.169 39.169 39.757 -0.588 RESID 28 (N): H 7.700 7.700 8.078 -0.378 RESID 29 (T): N 107.692 107.692 110.084 -2.392 RESID 29 (T): HA 4.606 4.606 4.526 0.080 RESID 29 (T): C 172.290 172.290 175.376 -3.086 RESID 29 (T): CA 62.629 62.629 62.383 0.246 RESID 29 (T): CB 72.232 72.232 70.222 2.011 RESID 29 (T): H 7.592 7.592 8.236 -0.644 RESID 30 (S): N 117.670 117.670 118.532 -0.862 RESID 30 (S): HA 4.298 4.298 4.633 -0.335 RESID 30 (S): C 172.473 172.473 172.873 -0.400 RESID 30 (S): CA 59.633 59.633 58.674 0.959 RESID 30 (S): CB 64.278 64.278 64.461 -0.183 RESID 30 (S): H 8.701 8.701 8.002 0.699 RESID 31 (C): N 121.263 121.263 119.520 1.743 RESID 31 (C): HA 4.781 4.781 4.625 0.156 RESID 31 (C): C 170.861 170.861 172.443 -1.582 RESID 31 (C): CA 57.405 57.405 59.070 -1.665 RESID 31 (C): CB 28.303 28.303 29.208 -0.905 RESID 31 (C): H 8.719 8.719 8.428 0.291 RESID 32 (D): N 124.542 124.542 127.089 -2.547 RESID 32 (D): HA 4.622 4.622 4.750 -0.128 RESID 32 (D): C 172.541 172.541 176.316 -3.775 RESID 32 (D): CA 53.154 53.154 53.897 -0.743 RESID 32 (D): CB 41.241 41.241 42.998 -1.757 RESID 32 (D): H 8.551 8.551 8.326 0.225 RESID 33 (I): N 125.170 125.170 121.674 3.496 RESID 33 (I): HA 3.694 3.694 3.565 0.129 RESID 33 (I): C 175.743 175.743 176.902 -1.159 RESID 33 (I): CA 64.736 64.736 64.325 0.411 RESID 33 (I): CB 37.815 37.815 37.797 0.018 RESID 33 (I): H 8.464 8.464 8.582 -0.118 RESID 34 (E): N 121.058 121.058 119.289 1.769 RESID 34 (E): HA 4.142 4.142 3.777 0.365 RESID 34 (E): C 176.406 176.406 178.303 -1.897 RESID 34 (E): CA 59.111 59.111 58.564 0.547 RESID 34 (E): CB 29.722 29.722 28.648 1.075 RESID 34 (E): H 8.186 8.186 7.749 0.437 RESID 35 (L): N 124.965 124.965 121.228 3.737 RESID 35 (L): HA 3.635 3.635 3.971 -0.336 RESID 35 (L): C 176.399 176.399 178.906 -2.507 RESID 35 (L): CA 57.029 57.029 57.464 -0.435 RESID 35 (L): CB 40.982 40.982 41.204 -0.222 RESID 35 (L): H 7.849 7.849 7.939 -0.090 RESID 36 (L): N 120.453 120.453 118.004 2.449 RESID 36 (L): HA 3.679 3.679 3.785 -0.106 RESID 36 (L): C 176.280 176.280 178.892 -2.612 RESID 36 (L): CA 58.735 58.735 58.047 0.688 RESID 36 (L): CB 42.469 42.469 40.715 1.754 RESID 36 (L): H 8.867 8.867 8.695 0.171 RESID 37 (A): N 120.030 120.030 121.937 -1.907 RESID 37 (A): HA 4.008 4.008 3.784 0.224 RESID 37 (A): C 177.606 177.606 179.031 -1.425 RESID 37 (A): CA 55.101 55.101 55.027 0.074 RESID 37 (A): CB 17.641 17.641 17.786 -0.145 RESID 37 (A): H 7.624 7.624 7.865 -0.241 RESID 38 (A): N 121.675 121.675 120.869 0.806 RESID 38 (A): HA 4.110 4.110 3.881 0.229 RESID 38 (A): C 178.452 178.452 178.696 -0.244 RESID 38 (A): CA 54.829 54.829 54.872 -0.043 RESID 38 (A): CB 18.008 18.008 18.153 -0.145 RESID 38 (A): H 7.681 7.681 8.360 -0.679 RESID 39 (C): N 119.413 119.413 118.010 1.403 RESID 39 (C): HA 3.745 3.745 3.961 -0.216 RESID 39 (C): C 173.860 173.860 177.229 -3.369 RESID 39 (C): CA 63.819 63.819 62.383 1.436 RESID 39 (C): CB 27.310 27.310 26.327 0.983 RESID 39 (C): H 8.806 8.806 8.195 0.611 RESID 40 (R): N 119.824 119.824 119.267 0.557 RESID 40 (R): HA 3.919 3.919 3.934 -0.015 RESID 40 (R): C 176.108 176.108 178.712 -2.604 RESID 40 (R): CA 60.532 60.532 60.194 0.338 RESID 40 (R): CB 29.846 29.846 30.008 -0.161 RESID 40 (R): H 8.382 8.382 8.559 -0.177 RESID 41 (E): N 119.618 119.618 119.023 0.595 RESID 41 (E): HA 4.087 4.087 4.029 0.058 RESID 41 (E): C 171.786 171.786 179.391 -7.605 RESID 41 (E): CA 59.200 59.200 59.515 -0.315 RESID 41 (E): CB 29.277 29.277 29.089 0.188 RESID 41 (E): H 7.949 7.949 8.250 -0.301 RESID 42 (E): N 121.469 121.469 119.993 1.476 RESID 42 (E): HA 4.310 4.310 4.143 0.167 RESID 42 (E): C 173.408 173.408 179.159 -5.751 RESID 42 (E): CA 58.259 58.259 59.144 -0.885 RESID 42 (E): CB 28.142 28.142 29.221 -1.079 RESID 42 (E): H 7.980 7.980 8.223 -0.243 RESID 43 (F): N 119.824 119.824 120.854 -1.030 RESID 43 (F): HA 4.114 4.114 4.200 -0.086 RESID 43 (F): C 175.299 175.299 177.991 -2.692 RESID 43 (F): CA 61.663 61.663 62.201 -0.538 RESID 43 (F): CB 39.207 39.207 38.961 0.246 RESID 43 (F): H 8.717 8.717 8.603 0.114 RESID 44 (H): N 116.534 116.534 118.733 -2.199 RESID 44 (H): HA 4.281 4.281 4.259 0.022 RESID 44 (H): C 174.771 174.771 177.846 -3.075 RESID 44 (H): CA 59.537 59.537 60.285 -0.748 RESID 44 (H): CB 29.502 29.502 30.100 -0.598 RESID 44 (H): H 8.105 8.105 9.010 -0.905 RESID 45 (R): N 120.875 120.875 119.759 1.116 RESID 45 (R): HA 3.923 3.923 4.075 -0.152 RESID 45 (R): C 176.310 176.310 178.417 -2.107 RESID 45 (R): CA 59.766 59.766 59.850 -0.084 RESID 45 (R): CB 30.279 30.279 30.227 0.052 RESID 45 (R): H 8.278 8.278 8.349 -0.071 RESID 46 (R): N 116.740 116.740 119.643 -2.903 RESID 46 (R): HA 3.959 3.959 3.974 -0.015 RESID 46 (R): C 176.046 176.046 179.037 -2.991 RESID 46 (R): CA 58.834 58.834 59.405 -0.571 RESID 46 (R): CB 29.858 29.858 29.984 -0.126 RESID 46 (R): H 8.068 8.068 8.200 -0.132 RESID 47 (L): N 120.441 120.441 119.170 1.271 RESID 47 (L): HA 3.931 3.931 4.029 -0.098 RESID 47 (L): CA 59.766 59.766 57.586 2.180 RESID 47 (L): CB 41.625 41.625 41.745 -0.120 RESID 47 (L): H 7.868 7.868 8.387 -0.519 RESID 48 (K): N 119.413 119.413 120.908 -1.495 RESID 48 (K): HA 4.079 4.079 4.039 0.040 RESID 48 (K): C 176.354 176.354 179.041 -2.687 RESID 48 (K): CA 58.157 58.157 60.052 -1.895 RESID 48 (K): CB 32.064 32.064 32.704 -0.640 RESID 48 (K): H 7.784 7.784 8.034 -0.250 RESID 49 (V): N 119.618 119.618 116.668 2.950 RESID 49 (V): HA 3.828 3.828 3.723 0.105 RESID 49 (V): C 174.195 174.195 177.383 -3.188 RESID 49 (V): CA 64.919 64.919 66.139 -1.220 RESID 49 (V): CB 32.309 32.309 31.451 0.858 RESID 49 (V): H 7.767 7.767 8.114 -0.347 RESID 50 (Y): N 122.497 122.497 120.373 2.124 RESID 50 (Y): HA 4.164 4.164 3.740 0.424 RESID 50 (Y): CA 59.302 59.302 61.531 -2.229 RESID 50 (Y): CB 38.286 38.286 38.411 -0.125 RESID 50 (Y): H 8.142 8.142 8.149 -0.007 RESID 51 (H): N 119.002 119.002 118.630 0.372 RESID 51 (H): HA 4.220 4.220 4.295 -0.075 RESID 51 (H): C 174.214 174.214 177.056 -2.842 RESID 51 (H): CA 57.428 57.428 59.244 -1.816 RESID 51 (H): CB 30.099 30.099 30.495 -0.397 RESID 51 (H): H 8.427 8.427 8.133 0.294 RESID 52 (A): N 123.731 123.731 122.759 0.972 RESID 52 (A): HA 4.141 4.141 4.081 0.060 RESID 52 (A): C 176.134 176.134 178.710 -2.576 RESID 52 (A): CA 54.098 54.098 54.150 -0.052 RESID 52 (A): CB 18.195 18.195 18.500 -0.305 RESID 52 (A): H 8.072 8.072 7.932 0.140 RESID 53 (W): N 120.614 120.614 119.241 1.373 RESID 53 (W): HA 4.349 4.349 4.264 0.085 RESID 53 (W): C 173.394 173.394 178.571 -5.177 RESID 53 (W): CA 58.776 58.776 59.134 -0.358 RESID 53 (W): CB 28.661 28.661 28.804 -0.143 RESID 53 (W): H 8.045 8.045 7.891 0.154 RESID 54 (K): N 121.675 121.675 116.829 4.846 RESID 54 (K): HA 4.179 4.179 3.826 0.353 RESID 54 (K): CA 56.089 56.089 58.427 -2.338 RESID 54 (K): CB 32.064 32.064 32.230 -0.166 RESID 54 (K): H 8.230 8.230 7.536 0.694 RESID 55 (S): N 114.683 114.683 114.028 0.655 RESID 55 (S): HA 4.163 4.163 3.686 0.477 RESID 55 (S): C 177.387 177.387 175.040 2.347 RESID 55 (S): CA 59.440 59.440 61.023 -1.583 RESID 55 (S): CB 63.319 63.319 62.208 1.111 RESID 55 (S): H 7.920 7.920 7.822 0.098 RESID 56 (K): N 122.086 122.086 119.338 2.748 RESID 56 (K): HA 4.161 4.161 3.794 0.367 RESID 56 (K): C 174.830 174.830 176.596 -1.766 RESID 56 (K): CA 57.069 57.069 58.423 -1.354 RESID 56 (K): CB 32.787 32.787 30.757 2.030 RESID 56 (K): H 7.907 7.907 8.430 -0.523 RESID 57 (N): N 118.385 118.385 123.039 -4.654 RESID 57 (N): HA 4.527 4.527 4.501 0.026 RESID 57 (N): C 175.845 175.845 174.322 1.523 RESID 57 (N): CA 53.348 53.348 54.044 -0.696 RESID 57 (N): CB 38.842 38.842 38.207 0.635 RESID 57 (N): H 8.019 8.019 8.350 -0.331 RESID 58 (K): N 121.675 121.675 122.826 -1.151 RESID 58 (K): HA 4.195 4.195 4.366 -0.171 RESID 58 (K): C 175.343 175.343 174.937 0.406 RESID 58 (K): CA 56.489 56.489 56.294 0.195 RESID 58 (K): CB 32.711 32.711 34.677 -1.966 RESID 58 (K): H 8.039 8.039 8.095 -0.057 RESID 59 (K): N 123.434 123.434 125.407 -1.973 RESID 59 (K): HA 4.225 4.225 4.674 -0.449 RESID 59 (K): C 172.827 172.827 176.500 -3.673 RESID 59 (K): CA 56.213 56.213 56.061 0.152 RESID 59 (K): CB 32.913 32.913 33.453 -0.540 RESID 59 (K): H 8.348 8.348 8.640 -0.292 N HA C CA CB H RESID 11 (K): 1.910 -0.163 -4.369 0.485 -0.421 0.026 RESID 12 (K): 3.957 0.005 -4.358 -1.712 0.756 -0.198 RESID 13 (Y): 1.697 -0.171 -3.322 -0.564 -0.478 0.377 RESID 14 (D): -1.902 -0.158 -1.972 -1.817 -1.906 0.126 RESID 15 (L): 0.445 -0.965 -1.691 -0.716 -0.931 0.546 RESID 16 (S): -0.927 -0.012 -1.389 1.109 -0.914 -0.352 RESID 17 (K): -1.219 0.009 -0.188 -1.063 -1.675 0.482 RESID 18 (W): -1.917 -0.430 -0.331 3.072 -3.546 -0.655 RESID 19 (K): 2.354 0.394 -2.412 0.960 -0.174 1.535 RESID 20 (Y): 4.530 -0.181 -3.527 0.965 1.085 1.394 RESID 21 (A): -4.775 -0.321 -3.101 -0.227 0.967 0.415 RESID 22 (E): -3.622 0.087 -1.729 -0.424 1.117 -1.747 RESID 23 (L): -0.215 -0.043 -4.448 -0.107 0.987 -0.448 RESID 24 (R): -1.055 -0.193 -2.995 -0.868 -0.239 -0.004 RESID 25 (D): -0.695 -0.003 -1.908 -0.404 -1.017 0.234 RESID 26 (T): 1.953 -0.179 -3.679 1.394 -1.293 -0.626 RESID 27 (I): 2.976 -0.266 -1.654 1.175 -0.502 0.180 RESID 28 (N): -0.360 -0.114 -2.199 0.376 -0.588 -0.378 RESID 29 (T): -2.392 0.080 -3.086 0.246 2.011 -0.644 RESID 30 (S): -0.862 -0.335 -0.400 0.959 -0.183 0.699 RESID 31 (C): 1.743 0.156 -1.582 -1.665 -0.905 0.291 RESID 32 (D): -2.547 -0.128 -3.775 -0.743 -1.757 0.225 RESID 33 (I): 3.496 0.129 -1.159 0.411 0.018 -0.118 RESID 34 (E): 1.769 0.365 -1.897 0.547 1.075 0.437 RESID 35 (L): 3.737 -0.336 -2.507 -0.435 -0.222 -0.090 RESID 36 (L): 2.449 -0.106 -2.612 0.688 1.754 0.171 RESID 37 (A): -1.907 0.224 -1.425 0.074 -0.145 -0.241 RESID 38 (A): 0.806 0.229 -0.244 -0.043 -0.145 -0.679 RESID 39 (C): 1.403 -0.216 -3.369 1.436 0.983 0.611 RESID 40 (R): 0.557 -0.015 -2.604 0.338 -0.161 -0.177 RESID 41 (E): 0.595 0.058 -7.605 -0.315 0.188 -0.301 RESID 42 (E): 1.476 0.167 -5.751 -0.885 -1.079 -0.243 RESID 43 (F): -1.030 -0.086 -2.692 -0.538 0.246 0.114 RESID 44 (H): -2.199 0.022 -3.075 -0.748 -0.598 -0.905 RESID 45 (R): 1.116 -0.152 -2.107 -0.084 0.052 -0.071 RESID 46 (R): -2.903 -0.015 -2.991 -0.571 -0.126 -0.132 RESID 47 (L): 1.271 -0.098 ----- 2.180 -0.120 -0.519 RESID 48 (K): -1.495 0.040 -2.687 -1.895 -0.640 -0.250 RESID 49 (V): 2.950 0.105 -3.188 -1.220 0.858 -0.347 RESID 50 (Y): 2.124 0.424 ----- -2.229 -0.125 -0.007 RESID 51 (H): 0.372 -0.075 -2.842 -1.816 -0.397 0.294 RESID 52 (A): 0.972 0.060 -2.576 -0.052 -0.305 0.140 RESID 53 (W): 1.373 0.085 -5.177 -0.358 -0.143 0.154 RESID 54 (K): 4.846 0.353 ----- -2.338 -0.166 0.694 RESID 55 (S): 0.655 0.477 2.347 -1.583 1.111 0.098 RESID 56 (K): 2.748 0.367 -1.766 -1.354 2.030 -0.523 RESID 57 (N): -4.654 0.026 1.523 -0.696 0.635 -0.331 RESID 58 (K): -1.151 -0.171 0.406 0.195 -1.966 -0.057 RESID 59 (K): -1.973 -0.449 -3.673 0.152 -0.540 -0.292 DATA CS_STAT_INFO N RMS: 2.294 ppm Count: 50 Average Difference: -0.318 +/- 2.295 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 50 Average Difference: 0.036 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 2.994 ppm Count: 47 Average Difference: 2.445 +/- 1.747 ppm DATA CS_STAT_INFO CA RMS: 1.131 ppm Count: 50 Average Difference: 0.208 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 1.057 ppm Count: 50 Average Difference: 0.144 +/- 1.058 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 50 Average Difference: 0.022 +/- 0.541 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.478 114.478 115.757 -1.279 RESID 10 (T): HA 4.249 4.249 4.311 -0.062 RESID 10 (T): C 171.741 171.741 174.671 -2.930 RESID 10 (T): CA 62.036 62.036 61.134 0.902 RESID 10 (T): CB 69.784 69.784 69.565 0.219 RESID 10 (T): H 8.118 8.118 7.622 0.496 RESID 11 (K): N 124.759 124.759 121.735 3.024 RESID 11 (K): HA 4.171 4.171 4.124 0.047 RESID 11 (K): C 172.964 172.964 176.996 -4.032 RESID 11 (K): CA 56.185 56.185 57.056 -0.871 RESID 11 (K): CB 32.819 32.819 31.364 1.454 RESID 11 (K): H 8.442 8.442 8.467 -0.025 RESID 12 (K): N 123.320 123.320 122.734 0.586 RESID 12 (K): HA 4.116 4.116 4.223 -0.107 RESID 12 (K): C 173.147 173.147 176.925 -3.778 RESID 12 (K): CA 56.308 56.308 57.839 -1.530 RESID 12 (K): CB 33.205 33.205 32.837 0.369 RESID 12 (K): H 8.239 8.239 8.580 -0.341 RESID 13 (Y): N 119.413 119.413 118.349 1.064 RESID 13 (Y): HA 4.412 4.412 4.663 -0.251 RESID 13 (Y): C 172.016 172.016 174.461 -2.445 RESID 13 (Y): CA 57.378 57.378 57.348 0.030 RESID 13 (Y): CB 39.946 39.946 40.394 -0.448 RESID 13 (Y): H 8.286 8.286 7.850 0.436 RESID 14 (D): N 120.647 120.647 123.813 -3.166 RESID 14 (D): HA 4.687 4.687 4.934 -0.247 RESID 14 (D): C 173.276 173.276 175.120 -1.844 RESID 14 (D): CA 52.636 52.636 54.379 -1.743 RESID 14 (D): CB 40.205 40.205 42.745 -2.540 RESID 14 (D): H 8.611 8.611 8.555 0.056 RESID 15 (L): N 126.198 126.198 125.302 0.896 RESID 15 (L): HA 3.733 3.733 4.744 -1.011 RESID 15 (L): C 175.592 175.592 177.095 -1.503 RESID 15 (L): CA 53.375 53.375 53.890 -0.515 RESID 15 (L): CB 39.946 39.946 41.616 -1.670 RESID 15 (L): H 8.877 8.877 8.508 0.369 RESID 16 (S): N 116.464 116.464 116.870 -0.406 RESID 16 (S): HA 4.142 4.142 4.116 0.026 RESID 16 (S): C 173.247 173.247 174.577 -1.330 RESID 16 (S): CA 61.699 61.699 60.934 0.765 RESID 16 (S): CB 62.708 62.708 63.626 -0.918 RESID 16 (S): H 8.132 8.132 8.161 -0.029 RESID 17 (K): N 118.179 118.179 119.092 -0.913 RESID 17 (K): HA 4.501 4.501 4.579 -0.078 RESID 17 (K): C 175.079 175.079 174.372 0.707 RESID 17 (K): CA 55.194 55.194 56.554 -1.360 RESID 17 (K): CB 32.053 32.053 33.669 -1.616 RESID 17 (K): H 8.496 8.496 7.916 0.580 RESID 18 (W): N 121.857 121.857 124.145 -2.288 RESID 18 (W): HA 4.592 4.592 5.105 -0.513 RESID 18 (W): C 174.862 174.862 176.254 -1.392 RESID 18 (W): CA 58.185 58.185 55.355 2.830 RESID 18 (W): CB 28.632 28.632 32.589 -3.957 RESID 18 (W): H 7.830 7.830 8.628 -0.798 RESID 19 (K): N 123.014 123.014 119.865 3.149 RESID 19 (K): HA 4.545 4.545 4.603 -0.058 RESID 19 (K): C 175.094 175.094 177.176 -2.082 RESID 19 (K): CA 55.269 55.269 54.948 0.321 RESID 19 (K): CB 33.091 33.091 33.712 -0.621 RESID 19 (K): H 9.533 9.533 8.717 0.816 RESID 20 (Y): N 124.553 124.553 124.132 0.421 RESID 20 (Y): HA 4.015 4.015 4.097 -0.082 RESID 20 (Y): C 174.531 174.531 177.308 -2.777 RESID 20 (Y): CA 63.137 63.137 62.710 0.427 RESID 20 (Y): CB 38.114 38.114 38.271 -0.157 RESID 20 (Y): H 9.400 9.400 9.026 0.374 RESID 21 (A): N 117.974 117.974 122.033 -4.059 RESID 21 (A): HA 3.817 3.817 4.124 -0.307 RESID 21 (A): C 176.314 176.314 179.085 -2.771 RESID 21 (A): CA 55.352 55.352 55.617 -0.265 RESID 21 (A): CB 18.607 18.607 17.425 1.182 RESID 21 (A): H 8.991 8.991 8.570 0.421 RESID 22 (E): N 115.300 115.300 119.130 -3.830 RESID 22 (E): HA 4.107 4.107 3.985 0.122 RESID 22 (E): C 177.380 177.380 179.124 -1.744 RESID 22 (E): CA 58.430 58.430 58.859 -0.429 RESID 22 (E): CB 29.870 29.870 28.727 1.143 RESID 22 (E): H 6.842 6.842 8.542 -1.700 RESID 23 (L): N 122.086 122.086 122.325 -0.239 RESID 23 (L): HA 4.166 4.166 4.168 -0.002 RESID 23 (L): C 174.830 174.830 179.094 -4.264 RESID 23 (L): CA 58.643 58.643 58.580 0.063 RESID 23 (L): CB 43.111 43.111 42.025 1.086 RESID 23 (L): H 7.906 7.906 8.411 -0.505 RESID 24 (R): N 117.974 117.974 119.143 -1.169 RESID 24 (R): HA 3.659 3.659 3.757 -0.098 RESID 24 (R): C 175.240 175.240 178.295 -3.055 RESID 24 (R): CA 59.031 59.031 59.349 -0.318 RESID 24 (R): CB 29.834 29.834 29.606 0.228 RESID 24 (R): H 8.220 8.220 7.924 0.296 RESID 25 (D): N 118.179 118.179 118.493 -0.314 RESID 25 (D): HA 4.386 4.386 4.381 0.005 RESID 25 (D): C 176.554 176.554 178.407 -1.853 RESID 25 (D): CA 57.287 57.287 57.552 -0.265 RESID 25 (D): CB 40.042 40.042 40.776 -0.734 RESID 25 (D): H 8.482 8.482 8.313 0.169 RESID 26 (T): N 118.385 118.385 116.359 2.026 RESID 26 (T): HA 3.900 3.900 4.071 -0.171 RESID 26 (T): C 173.365 173.365 176.911 -3.546 RESID 26 (T): CA 67.774 67.774 67.067 0.707 RESID 26 (T): CB 67.779 67.779 69.058 -1.279 RESID 26 (T): H 7.930 7.930 8.507 -0.577 RESID 27 (I): N 122.497 122.497 119.208 3.289 RESID 27 (I): HA 3.645 3.645 3.877 -0.232 RESID 27 (I): C 174.485 174.485 175.977 -1.492 RESID 27 (I): CA 64.618 64.618 63.342 1.276 RESID 27 (I): CB 37.652 37.652 37.970 -0.318 RESID 27 (I): H 8.145 8.145 7.913 0.232 RESID 28 (N): N 115.095 115.095 115.514 -0.419 RESID 28 (N): HA 4.622 4.622 4.737 -0.115 RESID 28 (N): C 173.902 173.902 175.950 -2.048 RESID 28 (N): CA 54.429 54.429 54.140 0.289 RESID 28 (N): CB 39.169 39.169 39.586 -0.417 RESID 28 (N): H 7.700 7.700 8.106 -0.406 RESID 29 (T): N 107.692 107.692 110.391 -2.699 RESID 29 (T): HA 4.606 4.606 4.502 0.104 RESID 29 (T): C 172.290 172.290 175.369 -3.079 RESID 29 (T): CA 62.629 62.629 62.333 0.296 RESID 29 (T): CB 72.232 72.232 70.269 1.963 RESID 29 (T): H 7.592 7.592 8.107 -0.515 RESID 30 (S): N 117.670 117.670 118.193 -0.523 RESID 30 (S): HA 4.298 4.298 4.616 -0.318 RESID 30 (S): C 172.473 172.473 173.081 -0.608 RESID 30 (S): CA 59.633 59.633 59.007 0.626 RESID 30 (S): CB 64.278 64.278 64.524 -0.246 RESID 30 (S): H 8.701 8.701 8.116 0.585 RESID 31 (C): N 121.263 121.263 119.598 1.665 RESID 31 (C): HA 4.781 4.781 4.629 0.152 RESID 31 (C): C 170.861 170.861 172.339 -1.478 RESID 31 (C): CA 57.405 57.405 58.884 -1.479 RESID 31 (C): CB 28.303 28.303 29.260 -0.957 RESID 31 (C): H 8.719 8.719 8.486 0.233 RESID 32 (D): N 124.542 124.542 126.972 -2.430 RESID 32 (D): HA 4.622 4.622 4.733 -0.111 RESID 32 (D): C 172.541 172.541 176.248 -3.707 RESID 32 (D): CA 53.154 53.154 53.840 -0.686 RESID 32 (D): CB 41.241 41.241 43.070 -1.829 RESID 32 (D): H 8.551 8.551 8.338 0.213 RESID 33 (I): N 125.170 125.170 121.567 3.603 RESID 33 (I): HA 3.694 3.694 3.561 0.133 RESID 33 (I): C 175.743 175.743 176.924 -1.181 RESID 33 (I): CA 64.736 64.736 64.413 0.323 RESID 33 (I): CB 37.815 37.815 37.793 0.022 RESID 33 (I): H 8.464 8.464 8.585 -0.121 RESID 34 (E): N 121.058 121.058 119.123 1.935 RESID 34 (E): HA 4.142 4.142 3.758 0.384 RESID 34 (E): C 176.406 176.406 178.102 -1.696 RESID 34 (E): CA 59.111 59.111 58.434 0.676 RESID 34 (E): CB 29.722 29.722 28.909 0.813 RESID 34 (E): H 8.186 8.186 7.838 0.348 RESID 35 (L): N 124.965 124.965 121.286 3.679 RESID 35 (L): HA 3.635 3.635 3.965 -0.330 RESID 35 (L): C 176.399 176.399 178.930 -2.531 RESID 35 (L): CA 57.029 57.029 57.474 -0.445 RESID 35 (L): CB 40.982 40.982 41.203 -0.221 RESID 35 (L): H 7.849 7.849 7.939 -0.090 RESID 36 (L): N 120.453 120.453 117.955 2.498 RESID 36 (L): HA 3.679 3.679 3.771 -0.092 RESID 36 (L): C 176.280 176.280 178.881 -2.601 RESID 36 (L): CA 58.735 58.735 57.989 0.746 RESID 36 (L): CB 42.469 42.469 40.738 1.731 RESID 36 (L): H 8.867 8.867 8.637 0.230 RESID 37 (A): N 120.030 120.030 121.703 -1.673 RESID 37 (A): HA 4.008 4.008 3.787 0.221 RESID 37 (A): C 177.606 177.606 179.355 -1.749 RESID 37 (A): CA 55.101 55.101 55.094 0.007 RESID 37 (A): CB 17.641 17.641 17.707 -0.066 RESID 37 (A): H 7.624 7.624 7.874 -0.250 RESID 38 (A): N 121.675 121.675 121.863 -0.188 RESID 38 (A): HA 4.110 4.110 4.094 0.016 RESID 38 (A): C 178.452 178.452 179.088 -0.636 RESID 38 (A): CA 54.829 54.829 54.742 0.087 RESID 38 (A): CB 18.008 18.008 18.107 -0.099 RESID 38 (A): H 7.681 7.681 8.392 -0.711 RESID 39 (C): N 119.413 119.413 117.796 1.617 RESID 39 (C): HA 3.745 3.745 3.901 -0.156 RESID 39 (C): C 173.860 173.860 176.636 -2.776 RESID 39 (C): CA 63.819 63.819 63.952 -0.133 RESID 39 (C): CB 27.310 27.310 27.513 -0.203 RESID 39 (C): H 8.806 8.806 7.998 0.808 RESID 40 (R): N 119.824 119.824 120.023 -0.199 RESID 40 (R): HA 3.919 3.919 3.887 0.032 RESID 40 (R): C 176.108 176.108 178.266 -2.158 RESID 40 (R): CA 60.532 60.532 59.991 0.541 RESID 40 (R): CB 29.846 29.846 30.074 -0.228 RESID 40 (R): H 8.382 8.382 8.461 -0.079 RESID 41 (E): N 119.618 119.618 119.201 0.417 RESID 41 (E): HA 4.087 4.087 3.942 0.145 RESID 41 (E): C 171.786 171.786 179.164 -7.378 RESID 41 (E): CA 59.200 59.200 59.893 -0.693 RESID 41 (E): CB 29.277 29.277 29.339 -0.062 RESID 41 (E): H 7.949 7.949 8.248 -0.299 RESID 42 (E): N 121.469 121.469 119.411 2.058 RESID 42 (E): HA 4.310 4.310 4.079 0.231 RESID 42 (E): C 173.408 173.408 179.130 -5.722 RESID 42 (E): CA 58.259 58.259 59.294 -1.035 RESID 42 (E): CB 28.142 28.142 29.355 -1.213 RESID 42 (E): H 7.980 7.980 8.153 -0.173 RESID 43 (F): N 119.824 119.824 119.908 -0.084 RESID 43 (F): HA 4.114 4.114 4.161 -0.047 RESID 43 (F): C 175.299 175.299 178.083 -2.784 RESID 43 (F): CA 61.663 61.663 62.208 -0.545 RESID 43 (F): CB 39.207 39.207 38.699 0.508 RESID 43 (F): H 8.717 8.717 8.602 0.115 RESID 44 (H): N 116.534 116.534 119.057 -2.523 RESID 44 (H): HA 4.281 4.281 4.136 0.145 RESID 44 (H): C 174.771 174.771 177.442 -2.671 RESID 44 (H): CA 59.537 59.537 60.824 -1.287 RESID 44 (H): CB 29.502 29.502 30.005 -0.503 RESID 44 (H): H 8.105 8.105 9.000 -0.895 RESID 45 (R): N 120.875 120.875 119.075 1.800 RESID 45 (R): HA 3.923 3.923 3.880 0.043 RESID 45 (R): C 176.310 176.310 178.334 -2.024 RESID 45 (R): CA 59.766 59.766 59.799 -0.033 RESID 45 (R): CB 30.279 30.279 30.256 0.023 RESID 45 (R): H 8.278 8.278 8.379 -0.101 RESID 46 (R): N 116.740 116.740 119.743 -3.003 RESID 46 (R): HA 3.959 3.959 3.893 0.066 RESID 46 (R): C 176.046 176.046 178.897 -2.851 RESID 46 (R): CA 58.834 58.834 58.992 -0.158 RESID 46 (R): CB 29.858 29.858 29.440 0.418 RESID 46 (R): H 8.068 8.068 7.985 0.083 RESID 47 (L): N 120.441 120.441 120.124 0.317 RESID 47 (L): HA 3.931 3.931 3.798 0.133 RESID 47 (L): CA 59.766 59.766 58.427 1.339 RESID 47 (L): CB 41.625 41.625 41.552 0.073 RESID 47 (L): H 7.868 7.868 8.567 -0.699 RESID 48 (K): N 119.413 119.413 119.355 0.058 RESID 48 (K): HA 4.079 4.079 3.951 0.128 RESID 48 (K): C 176.354 176.354 179.269 -2.915 RESID 48 (K): CA 58.157 58.157 59.650 -1.493 RESID 48 (K): CB 32.064 32.064 32.308 -0.244 RESID 48 (K): H 7.784 7.784 7.844 -0.060 RESID 49 (V): N 119.618 119.618 119.519 0.099 RESID 49 (V): HA 3.828 3.828 3.448 0.380 RESID 49 (V): C 174.195 174.195 177.794 -3.599 RESID 49 (V): CA 64.919 64.919 66.790 -1.871 RESID 49 (V): CB 32.309 32.309 30.845 1.464 RESID 49 (V): H 7.767 7.767 8.566 -0.799 RESID 50 (Y): N 122.497 122.497 120.452 2.045 RESID 50 (Y): HA 4.164 4.164 3.987 0.177 RESID 50 (Y): CA 59.302 59.302 61.574 -2.272 RESID 50 (Y): CB 38.286 38.286 38.534 -0.248 RESID 50 (Y): H 8.142 8.142 8.479 -0.337 RESID 51 (H): N 119.002 119.002 117.486 1.516 RESID 51 (H): HA 4.220 4.220 4.324 -0.104 RESID 51 (H): C 174.214 174.214 176.209 -1.995 RESID 51 (H): CA 57.428 57.428 58.443 -1.015 RESID 51 (H): CB 30.099 30.099 30.865 -0.766 RESID 51 (H): H 8.427 8.427 8.318 0.109 RESID 52 (A): N 123.731 123.731 122.876 0.855 RESID 52 (A): HA 4.141 4.141 4.148 -0.007 RESID 52 (A): C 176.134 176.134 178.981 -2.847 RESID 52 (A): CA 54.098 54.098 54.119 -0.021 RESID 52 (A): CB 18.195 18.195 19.139 -0.944 RESID 52 (A): H 8.072 8.072 8.306 -0.234 RESID 53 (W): N 120.614 120.614 119.065 1.549 RESID 53 (W): HA 4.349 4.349 4.350 -0.001 RESID 53 (W): C 173.394 173.394 177.499 -4.105 RESID 53 (W): CA 58.776 58.776 59.203 -0.427 RESID 53 (W): CB 28.661 28.661 28.005 0.656 RESID 53 (W): H 8.045 8.045 8.553 -0.508 RESID 54 (K): N 121.675 121.675 118.543 3.132 RESID 54 (K): HA 4.179 4.179 3.983 0.196 RESID 54 (K): CA 56.089 56.089 57.563 -1.474 RESID 54 (K): CB 32.064 32.064 32.178 -0.114 RESID 54 (K): H 8.230 8.230 7.545 0.685 RESID 55 (S): N 114.683 114.683 117.035 -2.352 RESID 55 (S): HA 4.163 4.163 4.286 -0.123 RESID 55 (S): C 177.387 177.387 173.604 3.783 RESID 55 (S): CA 59.440 59.440 59.661 -0.222 RESID 55 (S): CB 63.319 63.319 63.514 -0.195 RESID 55 (S): H 7.920 7.920 7.687 0.233 RESID 56 (K): N 122.086 122.086 126.549 -4.463 RESID 56 (K): HA 4.161 4.161 4.237 -0.076 RESID 56 (K): C 174.830 174.830 175.962 -1.132 RESID 56 (K): CA 57.069 57.069 55.624 1.444 RESID 56 (K): CB 32.787 32.787 30.978 1.809 RESID 56 (K): H 7.907 7.907 8.346 -0.439 RESID 57 (N): N 118.385 118.385 121.241 -2.856 RESID 57 (N): HA 4.527 4.527 4.763 -0.236 RESID 57 (N): C 175.845 175.845 175.364 0.481 RESID 57 (N): CA 53.348 53.348 53.319 0.029 RESID 57 (N): CB 38.842 38.842 39.435 -0.594 RESID 57 (N): H 8.019 8.019 8.140 -0.121 RESID 58 (K): N 121.675 121.675 120.487 1.188 RESID 58 (K): HA 4.195 4.195 4.234 -0.039 RESID 58 (K): C 175.343 175.343 175.627 -0.284 RESID 58 (K): CA 56.489 56.489 56.421 0.068 RESID 58 (K): CB 32.711 32.711 33.265 -0.554 RESID 58 (K): H 8.039 8.039 8.337 -0.298 RESID 59 (K): N 123.434 123.434 121.111 2.323 RESID 59 (K): HA 4.225 4.225 4.072 0.153 RESID 59 (K): C 172.827 172.827 175.344 -2.517 RESID 59 (K): CA 56.213 56.213 57.191 -0.978 RESID 59 (K): CB 32.913 32.913 32.600 0.313 RESID 59 (K): H 8.348 8.348 8.231 0.117 N HA C CA CB H RESID 11 (K): 3.024 0.047 -4.032 -0.871 1.454 -0.025 RESID 12 (K): 0.586 -0.107 -3.778 -1.530 0.369 -0.341 RESID 13 (Y): 1.064 -0.251 -2.445 0.030 -0.448 0.436 RESID 14 (D): -3.166 -0.247 -1.844 -1.743 -2.540 0.056 RESID 15 (L): 0.896 -1.011 -1.503 -0.515 -1.670 0.369 RESID 16 (S): -0.406 0.026 -1.330 0.765 -0.918 -0.029 RESID 17 (K): -0.913 -0.078 0.707 -1.360 -1.616 0.580 RESID 18 (W): -2.288 -0.513 -1.392 2.830 -3.957 -0.798 RESID 19 (K): 3.149 -0.058 -2.082 0.321 -0.621 0.816 RESID 20 (Y): 0.421 -0.082 -2.777 0.427 -0.157 0.374 RESID 21 (A): -4.059 -0.307 -2.771 -0.265 1.182 0.421 RESID 22 (E): -3.830 0.122 -1.744 -0.429 1.143 -1.700 RESID 23 (L): -0.239 -0.002 -4.264 0.063 1.086 -0.505 RESID 24 (R): -1.169 -0.098 -3.055 -0.318 0.228 0.296 RESID 25 (D): -0.314 0.005 -1.853 -0.265 -0.734 0.169 RESID 26 (T): 2.026 -0.171 -3.546 0.707 -1.279 -0.577 RESID 27 (I): 3.289 -0.232 -1.492 1.276 -0.318 0.232 RESID 28 (N): -0.419 -0.115 -2.048 0.289 -0.417 -0.406 RESID 29 (T): -2.699 0.104 -3.079 0.296 1.963 -0.515 RESID 30 (S): -0.523 -0.318 -0.608 0.626 -0.246 0.585 RESID 31 (C): 1.665 0.152 -1.478 -1.479 -0.957 0.233 RESID 32 (D): -2.430 -0.111 -3.707 -0.686 -1.829 0.213 RESID 33 (I): 3.603 0.133 -1.181 0.323 0.022 -0.121 RESID 34 (E): 1.935 0.384 -1.696 0.676 0.813 0.348 RESID 35 (L): 3.679 -0.330 -2.531 -0.445 -0.221 -0.090 RESID 36 (L): 2.498 -0.092 -2.601 0.746 1.731 0.230 RESID 37 (A): -1.673 0.221 -1.749 0.007 -0.066 -0.250 RESID 38 (A): -0.188 0.016 -0.636 0.087 -0.099 -0.711 RESID 39 (C): 1.617 -0.156 -2.776 -0.133 -0.203 0.808 RESID 40 (R): -0.199 0.032 -2.158 0.541 -0.228 -0.079 RESID 41 (E): 0.417 0.145 -7.378 -0.693 -0.062 -0.299 RESID 42 (E): 2.058 0.231 -5.722 -1.035 -1.213 -0.173 RESID 43 (F): -0.084 -0.047 -2.784 -0.545 0.508 0.115 RESID 44 (H): -2.523 0.145 -2.671 -1.287 -0.503 -0.895 RESID 45 (R): 1.800 0.043 -2.024 -0.033 0.023 -0.101 RESID 46 (R): -3.003 0.066 -2.851 -0.158 0.418 0.083 RESID 47 (L): 0.317 0.133 ----- 1.339 0.073 -0.699 RESID 48 (K): 0.058 0.128 -2.915 -1.493 -0.244 -0.060 RESID 49 (V): 0.099 0.380 -3.599 -1.871 1.464 -0.799 RESID 50 (Y): 2.045 0.177 ----- -2.272 -0.248 -0.337 RESID 51 (H): 1.516 -0.104 -1.995 -1.015 -0.766 0.109 RESID 52 (A): 0.855 -0.007 -2.847 -0.021 -0.944 -0.234 RESID 53 (W): 1.549 -0.001 -4.105 -0.427 0.656 -0.508 RESID 54 (K): 3.132 0.196 ----- -1.474 -0.114 0.685 RESID 55 (S): -2.352 -0.123 3.783 -0.222 -0.195 0.233 RESID 56 (K): -4.463 -0.076 -1.132 1.444 1.809 -0.439 RESID 57 (N): -2.856 -0.236 0.481 0.029 -0.594 -0.121 RESID 58 (K): 1.188 -0.039 -0.284 0.068 -0.554 -0.298 RESID 59 (K): 2.323 0.153 -2.517 -0.978 0.313 0.117 DATA CS_STAT_INFO N RMS: 2.137 ppm Count: 50 Average Difference: -0.115 +/- 2.156 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 50 Average Difference: 0.039 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 2.819 ppm Count: 47 Average Difference: 2.275 +/- 1.683 ppm DATA CS_STAT_INFO CA RMS: 0.980 ppm Count: 50 Average Difference: 0.195 +/- 0.970 ppm DATA CS_STAT_INFO CB RMS: 1.096 ppm Count: 50 Average Difference: 0.170 +/- 1.094 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 50 Average Difference: 0.062 +/- 0.490 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.478 114.478 115.788 -1.310 RESID 10 (T): HA 4.249 4.249 4.517 -0.268 RESID 10 (T): C 171.741 171.741 175.442 -3.701 RESID 10 (T): CA 62.036 62.036 61.543 0.493 RESID 10 (T): CB 69.784 69.784 69.696 0.088 RESID 10 (T): H 8.118 8.118 8.188 -0.070 RESID 11 (K): N 124.759 124.759 124.065 0.694 RESID 11 (K): HA 4.171 4.171 4.432 -0.261 RESID 11 (K): C 172.964 172.964 176.703 -3.739 RESID 11 (K): CA 56.185 56.185 56.059 0.126 RESID 11 (K): CB 32.819 32.819 33.146 -0.327 RESID 11 (K): H 8.442 8.442 8.539 -0.097 RESID 12 (K): N 123.320 123.320 119.289 4.031 RESID 12 (K): HA 4.116 4.116 4.287 -0.171 RESID 12 (K): C 173.147 173.147 176.766 -3.619 RESID 12 (K): CA 56.308 56.308 57.582 -1.274 RESID 12 (K): CB 33.205 33.205 32.886 0.319 RESID 12 (K): H 8.239 8.239 8.343 -0.104 RESID 13 (Y): N 119.413 119.413 118.701 0.712 RESID 13 (Y): HA 4.412 4.412 4.610 -0.198 RESID 13 (Y): C 172.016 172.016 174.099 -2.083 RESID 13 (Y): CA 57.378 57.378 57.272 0.106 RESID 13 (Y): CB 39.946 39.946 40.412 -0.466 RESID 13 (Y): H 8.286 8.286 7.858 0.428 RESID 14 (D): N 120.647 120.647 122.634 -1.987 RESID 14 (D): HA 4.687 4.687 4.899 -0.212 RESID 14 (D): C 173.276 173.276 175.040 -1.764 RESID 14 (D): CA 52.636 52.636 54.312 -1.676 RESID 14 (D): CB 40.205 40.205 42.496 -2.291 RESID 14 (D): H 8.611 8.611 8.611 0.000 RESID 15 (L): N 126.198 126.198 126.433 -0.235 RESID 15 (L): HA 3.733 3.733 4.695 -0.962 RESID 15 (L): C 175.592 175.592 177.402 -1.810 RESID 15 (L): CA 53.375 53.375 53.946 -0.571 RESID 15 (L): CB 39.946 39.946 41.520 -1.575 RESID 15 (L): H 8.877 8.877 8.519 0.358 RESID 16 (S): N 116.464 116.464 118.220 -1.756 RESID 16 (S): HA 4.142 4.142 4.069 0.073 RESID 16 (S): C 173.247 173.247 173.998 -0.751 RESID 16 (S): CA 61.699 61.699 61.115 0.584 RESID 16 (S): CB 62.708 62.708 63.458 -0.750 RESID 16 (S): H 8.132 8.132 8.226 -0.094 RESID 17 (K): N 118.179 118.179 120.089 -1.910 RESID 17 (K): HA 4.501 4.501 4.525 -0.024 RESID 17 (K): C 175.079 175.079 175.306 -0.227 RESID 17 (K): CA 55.194 55.194 55.978 -0.784 RESID 17 (K): CB 32.053 32.053 33.549 -1.496 RESID 17 (K): H 8.496 8.496 8.098 0.398 RESID 18 (W): N 121.857 121.857 124.838 -2.981 RESID 18 (W): HA 4.592 4.592 4.789 -0.197 RESID 18 (W): C 174.862 174.862 175.762 -0.900 RESID 18 (W): CA 58.185 58.185 55.437 2.748 RESID 18 (W): CB 28.632 28.632 31.929 -3.297 RESID 18 (W): H 7.830 7.830 8.598 -0.768 RESID 19 (K): N 123.014 123.014 120.402 2.612 RESID 19 (K): HA 4.545 4.545 4.289 0.256 RESID 19 (K): C 175.094 175.094 177.620 -2.526 RESID 19 (K): CA 55.269 55.269 54.717 0.552 RESID 19 (K): CB 33.091 33.091 33.204 -0.113 RESID 19 (K): H 9.533 9.533 9.301 0.232 RESID 20 (Y): N 124.553 124.553 120.492 4.061 RESID 20 (Y): HA 4.015 4.015 4.166 -0.151 RESID 20 (Y): C 174.531 174.531 177.925 -3.394 RESID 20 (Y): CA 63.137 63.137 61.142 1.995 RESID 20 (Y): CB 38.114 38.114 36.849 1.265 RESID 20 (Y): H 9.400 9.400 7.428 1.972 RESID 21 (A): N 117.974 117.974 123.163 -5.189 RESID 21 (A): HA 3.817 3.817 4.131 -0.314 RESID 21 (A): C 176.314 176.314 179.359 -3.045 RESID 21 (A): CA 55.352 55.352 55.521 -0.169 RESID 21 (A): CB 18.607 18.607 17.612 0.995 RESID 21 (A): H 8.991 8.991 8.268 0.723 RESID 22 (E): N 115.300 115.300 119.097 -3.797 RESID 22 (E): HA 4.107 4.107 3.992 0.115 RESID 22 (E): C 177.380 177.380 179.138 -1.758 RESID 22 (E): CA 58.430 58.430 58.855 -0.425 RESID 22 (E): CB 29.870 29.870 28.699 1.171 RESID 22 (E): H 6.842 6.842 8.488 -1.646 RESID 23 (L): N 122.086 122.086 121.985 0.101 RESID 23 (L): HA 4.166 4.166 4.258 -0.092 RESID 23 (L): C 174.830 174.830 179.246 -4.416 RESID 23 (L): CA 58.643 58.643 58.428 0.214 RESID 23 (L): CB 43.111 43.111 42.141 0.970 RESID 23 (L): H 7.906 7.906 8.443 -0.537 RESID 24 (R): N 117.974 117.974 119.125 -1.151 RESID 24 (R): HA 3.659 3.659 3.899 -0.240 RESID 24 (R): C 175.240 175.240 178.369 -3.129 RESID 24 (R): CA 59.031 59.031 59.989 -0.958 RESID 24 (R): CB 29.834 29.834 30.128 -0.294 RESID 24 (R): H 8.220 8.220 8.267 -0.047 RESID 25 (D): N 118.179 118.179 118.469 -0.290 RESID 25 (D): HA 4.386 4.386 4.414 -0.028 RESID 25 (D): C 176.554 176.554 178.535 -1.981 RESID 25 (D): CA 57.287 57.287 57.507 -0.220 RESID 25 (D): CB 40.042 40.042 40.851 -0.809 RESID 25 (D): H 8.482 8.482 8.347 0.135 RESID 26 (T): N 118.385 118.385 116.554 1.831 RESID 26 (T): HA 3.900 3.900 4.044 -0.144 RESID 26 (T): C 173.365 173.365 176.959 -3.594 RESID 26 (T): CA 67.774 67.774 66.510 1.264 RESID 26 (T): CB 67.779 67.779 69.163 -1.385 RESID 26 (T): H 7.930 7.930 8.461 -0.531 RESID 27 (I): N 122.497 122.497 119.862 2.635 RESID 27 (I): HA 3.645 3.645 3.897 -0.252 RESID 27 (I): C 174.485 174.485 175.730 -1.245 RESID 27 (I): CA 64.618 64.618 63.526 1.092 RESID 27 (I): CB 37.652 37.652 38.158 -0.506 RESID 27 (I): H 8.145 8.145 7.996 0.149 RESID 28 (N): N 115.095 115.095 115.196 -0.101 RESID 28 (N): HA 4.622 4.622 4.728 -0.106 RESID 28 (N): C 173.902 173.902 176.164 -2.262 RESID 28 (N): CA 54.429 54.429 54.009 0.420 RESID 28 (N): CB 39.169 39.169 39.666 -0.497 RESID 28 (N): H 7.700 7.700 8.042 -0.342 RESID 29 (T): N 107.692 107.692 109.479 -1.787 RESID 29 (T): HA 4.606 4.606 4.574 0.032 RESID 29 (T): C 172.290 172.290 175.336 -3.046 RESID 29 (T): CA 62.629 62.629 62.196 0.433 RESID 29 (T): CB 72.232 72.232 70.225 2.007 RESID 29 (T): H 7.592 7.592 8.233 -0.641 RESID 30 (S): N 117.670 117.670 118.854 -1.184 RESID 30 (S): HA 4.298 4.298 4.680 -0.382 RESID 30 (S): C 172.473 172.473 172.953 -0.480 RESID 30 (S): CA 59.633 59.633 58.791 0.842 RESID 30 (S): CB 64.278 64.278 64.640 -0.362 RESID 30 (S): H 8.701 8.701 8.107 0.594 RESID 31 (C): N 121.263 121.263 119.244 2.019 RESID 31 (C): HA 4.781 4.781 4.628 0.153 RESID 31 (C): C 170.861 170.861 172.443 -1.582 RESID 31 (C): CA 57.405 57.405 59.314 -1.909 RESID 31 (C): CB 28.303 28.303 29.263 -0.960 RESID 31 (C): H 8.719 8.719 8.403 0.316 RESID 32 (D): N 124.542 124.542 127.008 -2.466 RESID 32 (D): HA 4.622 4.622 4.771 -0.149 RESID 32 (D): C 172.541 172.541 176.450 -3.909 RESID 32 (D): CA 53.154 53.154 53.986 -0.832 RESID 32 (D): CB 41.241 41.241 42.889 -1.648 RESID 32 (D): H 8.551 8.551 8.261 0.290 RESID 33 (I): N 125.170 125.170 121.552 3.618 RESID 33 (I): HA 3.694 3.694 3.569 0.125 RESID 33 (I): C 175.743 175.743 176.858 -1.115 RESID 33 (I): CA 64.736 64.736 64.317 0.419 RESID 33 (I): CB 37.815 37.815 37.808 0.007 RESID 33 (I): H 8.464 8.464 8.574 -0.110 RESID 34 (E): N 121.058 121.058 119.264 1.794 RESID 34 (E): HA 4.142 4.142 3.777 0.365 RESID 34 (E): C 176.406 176.406 178.186 -1.780 RESID 34 (E): CA 59.111 59.111 58.545 0.566 RESID 34 (E): CB 29.722 29.722 28.684 1.038 RESID 34 (E): H 8.186 8.186 7.858 0.328 RESID 35 (L): N 124.965 124.965 121.199 3.766 RESID 35 (L): HA 3.635 3.635 3.895 -0.260 RESID 35 (L): C 176.399 176.399 178.881 -2.482 RESID 35 (L): CA 57.029 57.029 57.414 -0.385 RESID 35 (L): CB 40.982 40.982 41.178 -0.196 RESID 35 (L): H 7.849 7.849 7.859 -0.010 RESID 36 (L): N 120.453 120.453 117.936 2.517 RESID 36 (L): HA 3.679 3.679 3.787 -0.108 RESID 36 (L): C 176.280 176.280 178.861 -2.581 RESID 36 (L): CA 58.735 58.735 58.024 0.711 RESID 36 (L): CB 42.469 42.469 40.695 1.774 RESID 36 (L): H 8.867 8.867 8.677 0.190 RESID 37 (A): N 120.030 120.030 122.030 -2.000 RESID 37 (A): HA 4.008 4.008 3.778 0.230 RESID 37 (A): C 177.606 177.606 179.048 -1.442 RESID 37 (A): CA 55.101 55.101 55.030 0.071 RESID 37 (A): CB 17.641 17.641 17.781 -0.140 RESID 37 (A): H 7.624 7.624 7.884 -0.260 RESID 38 (A): N 121.675 121.675 120.617 1.058 RESID 38 (A): HA 4.110 4.110 3.869 0.240 RESID 38 (A): C 178.452 178.452 178.668 -0.216 RESID 38 (A): CA 54.829 54.829 54.995 -0.166 RESID 38 (A): CB 18.008 18.008 18.085 -0.077 RESID 38 (A): H 7.681 7.681 8.261 -0.580 RESID 39 (C): N 119.413 119.413 117.771 1.642 RESID 39 (C): HA 3.745 3.745 3.917 -0.172 RESID 39 (C): C 173.860 173.860 177.126 -3.266 RESID 39 (C): CA 63.819 63.819 63.522 0.297 RESID 39 (C): CB 27.310 27.310 27.153 0.157 RESID 39 (C): H 8.806 8.806 8.146 0.660 RESID 40 (R): N 119.824 119.824 119.382 0.442 RESID 40 (R): HA 3.919 3.919 3.902 0.017 RESID 40 (R): C 176.108 176.108 178.618 -2.510 RESID 40 (R): CA 60.532 60.532 60.183 0.349 RESID 40 (R): CB 29.846 29.846 29.991 -0.145 RESID 40 (R): H 8.382 8.382 8.660 -0.278 RESID 41 (E): N 119.618 119.618 118.698 0.920 RESID 41 (E): HA 4.087 4.087 4.021 0.066 RESID 41 (E): C 171.786 171.786 179.209 -7.423 RESID 41 (E): CA 59.200 59.200 59.477 -0.277 RESID 41 (E): CB 29.277 29.277 29.046 0.231 RESID 41 (E): H 7.949 7.949 8.240 -0.291 RESID 42 (E): N 121.469 121.469 119.695 1.774 RESID 42 (E): HA 4.310 4.310 4.114 0.196 RESID 42 (E): C 173.408 173.408 179.095 -5.687 RESID 42 (E): CA 58.259 58.259 59.240 -0.981 RESID 42 (E): CB 28.142 28.142 29.427 -1.285 RESID 42 (E): H 7.980 7.980 8.087 -0.107 RESID 43 (F): N 119.824 119.824 120.264 -0.440 RESID 43 (F): HA 4.114 4.114 4.172 -0.058 RESID 43 (F): C 175.299 175.299 178.320 -3.021 RESID 43 (F): CA 61.663 61.663 62.420 -0.757 RESID 43 (F): CB 39.207 39.207 38.774 0.433 RESID 43 (F): H 8.717 8.717 8.668 0.049 RESID 44 (H): N 116.534 116.534 118.371 -1.837 RESID 44 (H): HA 4.281 4.281 4.301 -0.020 RESID 44 (H): C 174.771 174.771 177.763 -2.992 RESID 44 (H): CA 59.537 59.537 60.349 -0.812 RESID 44 (H): CB 29.502 29.502 30.141 -0.639 RESID 44 (H): H 8.105 8.105 8.939 -0.834 RESID 45 (R): N 120.875 120.875 119.966 0.909 RESID 45 (R): HA 3.923 3.923 4.039 -0.116 RESID 45 (R): C 176.310 176.310 178.166 -1.856 RESID 45 (R): CA 59.766 59.766 59.645 0.121 RESID 45 (R): CB 30.279 30.279 30.206 0.073 RESID 45 (R): H 8.278 8.278 8.243 0.035 RESID 46 (R): N 116.740 116.740 119.874 -3.134 RESID 46 (R): HA 3.959 3.959 3.969 -0.010 RESID 46 (R): C 176.046 176.046 179.028 -2.982 RESID 46 (R): CA 58.834 58.834 59.362 -0.528 RESID 46 (R): CB 29.858 29.858 29.863 -0.005 RESID 46 (R): H 8.068 8.068 8.386 -0.318 RESID 47 (L): N 120.441 120.441 119.616 0.825 RESID 47 (L): HA 3.931 3.931 3.971 -0.040 RESID 47 (L): CA 59.766 59.766 57.912 1.854 RESID 47 (L): CB 41.625 41.625 41.707 -0.082 RESID 47 (L): H 7.868 7.868 8.371 -0.503 RESID 48 (K): N 119.413 119.413 120.918 -1.505 RESID 48 (K): HA 4.079 4.079 4.024 0.055 RESID 48 (K): C 176.354 176.354 179.015 -2.661 RESID 48 (K): CA 58.157 58.157 59.645 -1.488 RESID 48 (K): CB 32.064 32.064 32.473 -0.409 RESID 48 (K): H 7.784 7.784 7.794 -0.010 RESID 49 (V): N 119.618 119.618 116.437 3.181 RESID 49 (V): HA 3.828 3.828 3.615 0.213 RESID 49 (V): C 174.195 174.195 177.357 -3.162 RESID 49 (V): CA 64.919 64.919 66.100 -1.181 RESID 49 (V): CB 32.309 32.309 31.151 1.159 RESID 49 (V): H 7.767 7.767 8.015 -0.248 RESID 50 (Y): N 122.497 122.497 122.031 0.466 RESID 50 (Y): HA 4.164 4.164 3.896 0.268 RESID 50 (Y): CA 59.302 59.302 61.995 -2.693 RESID 50 (Y): CB 38.286 38.286 38.127 0.159 RESID 50 (Y): H 8.142 8.142 7.960 0.182 RESID 51 (H): N 119.002 119.002 116.515 2.487 RESID 51 (H): HA 4.220 4.220 4.019 0.201 RESID 51 (H): C 174.214 174.214 176.202 -1.988 RESID 51 (H): CA 57.428 57.428 58.601 -1.173 RESID 51 (H): CB 30.099 30.099 29.768 0.331 RESID 51 (H): H 8.427 8.427 7.982 0.445 RESID 52 (A): N 123.731 123.731 121.797 1.934 RESID 52 (A): HA 4.141 4.141 4.197 -0.056 RESID 52 (A): C 176.134 176.134 179.140 -3.006 RESID 52 (A): CA 54.098 54.098 54.136 -0.038 RESID 52 (A): CB 18.195 18.195 18.889 -0.694 RESID 52 (A): H 8.072 8.072 7.769 0.303 RESID 53 (W): N 120.614 120.614 118.864 1.750 RESID 53 (W): HA 4.349 4.349 4.380 -0.031 RESID 53 (W): C 173.394 173.394 178.097 -4.703 RESID 53 (W): CA 58.776 58.776 58.054 0.722 RESID 53 (W): CB 28.661 28.661 29.384 -0.723 RESID 53 (W): H 8.045 8.045 8.317 -0.272 RESID 54 (K): N 121.675 121.675 115.743 5.932 RESID 54 (K): HA 4.179 4.179 3.566 0.613 RESID 54 (K): CA 56.089 56.089 58.516 -2.427 RESID 54 (K): CB 32.064 32.064 30.619 1.445 RESID 54 (K): H 8.230 8.230 8.126 0.104 RESID 55 (S): N 114.683 114.683 115.131 -0.448 RESID 55 (S): HA 4.163 4.163 4.335 -0.172 RESID 55 (S): C 177.387 177.387 175.787 1.600 RESID 55 (S): CA 59.440 59.440 59.258 0.182 RESID 55 (S): CB 63.319 63.319 63.599 -0.280 RESID 55 (S): H 7.920 7.920 8.517 -0.597 RESID 56 (K): N 122.086 122.086 118.571 3.515 RESID 56 (K): HA 4.161 4.161 4.118 0.043 RESID 56 (K): C 174.830 174.830 175.256 -0.426 RESID 56 (K): CA 57.069 57.069 57.539 -0.470 RESID 56 (K): CB 32.787 32.787 30.541 2.246 RESID 56 (K): H 7.907 7.907 8.676 -0.769 RESID 57 (N): N 118.385 118.385 116.501 1.884 RESID 57 (N): HA 4.527 4.527 4.828 -0.301 RESID 57 (N): C 175.845 175.845 174.688 1.157 RESID 57 (N): CA 53.348 53.348 52.184 1.164 RESID 57 (N): CB 38.842 38.842 40.280 -1.438 RESID 57 (N): H 8.019 8.019 7.610 0.409 RESID 58 (K): N 121.675 121.675 121.046 0.629 RESID 58 (K): HA 4.195 4.195 4.241 -0.046 RESID 58 (K): C 175.343 175.343 176.862 -1.519 RESID 58 (K): CA 56.489 56.489 57.745 -1.256 RESID 58 (K): CB 32.711 32.711 32.420 0.291 RESID 58 (K): H 8.039 8.039 8.598 -0.559 RESID 59 (K): N 123.434 123.434 119.595 3.839 RESID 59 (K): HA 4.225 4.225 4.392 -0.167 RESID 59 (K): C 172.827 172.827 176.065 -3.238 RESID 59 (K): CA 56.213 56.213 55.247 0.966 RESID 59 (K): CB 32.913 32.913 30.471 2.442 RESID 59 (K): H 8.348 8.348 8.308 0.040 N HA C CA CB H RESID 11 (K): 0.694 -0.261 -3.739 0.126 -0.327 -0.097 RESID 12 (K): 4.031 -0.171 -3.619 -1.274 0.319 -0.104 RESID 13 (Y): 0.712 -0.198 -2.083 0.106 -0.466 0.428 RESID 14 (D): -1.987 -0.212 -1.764 -1.676 -2.291 0.000 RESID 15 (L): -0.235 -0.962 -1.810 -0.571 -1.575 0.358 RESID 16 (S): -1.756 0.073 -0.751 0.584 -0.750 -0.094 RESID 17 (K): -1.910 -0.024 -0.227 -0.784 -1.496 0.398 RESID 18 (W): -2.981 -0.197 -0.900 2.748 -3.297 -0.768 RESID 19 (K): 2.612 0.256 -2.526 0.552 -0.113 0.232 RESID 20 (Y): 4.061 -0.151 -3.394 1.995 1.265 1.972 RESID 21 (A): -5.189 -0.314 -3.045 -0.169 0.995 0.723 RESID 22 (E): -3.797 0.115 -1.758 -0.425 1.171 -1.646 RESID 23 (L): 0.101 -0.092 -4.416 0.214 0.970 -0.537 RESID 24 (R): -1.151 -0.240 -3.129 -0.958 -0.294 -0.047 RESID 25 (D): -0.290 -0.028 -1.981 -0.220 -0.809 0.135 RESID 26 (T): 1.831 -0.144 -3.594 1.264 -1.385 -0.531 RESID 27 (I): 2.635 -0.252 -1.245 1.092 -0.506 0.149 RESID 28 (N): -0.101 -0.106 -2.262 0.420 -0.497 -0.342 RESID 29 (T): -1.787 0.032 -3.046 0.433 2.007 -0.641 RESID 30 (S): -1.184 -0.382 -0.480 0.842 -0.362 0.594 RESID 31 (C): 2.019 0.153 -1.582 -1.909 -0.960 0.316 RESID 32 (D): -2.466 -0.149 -3.909 -0.832 -1.648 0.290 RESID 33 (I): 3.618 0.125 -1.115 0.419 0.007 -0.110 RESID 34 (E): 1.794 0.365 -1.780 0.566 1.038 0.328 RESID 35 (L): 3.766 -0.260 -2.482 -0.385 -0.196 -0.010 RESID 36 (L): 2.517 -0.108 -2.581 0.711 1.774 0.190 RESID 37 (A): -2.000 0.230 -1.442 0.071 -0.140 -0.260 RESID 38 (A): 1.058 0.240 -0.216 -0.166 -0.077 -0.580 RESID 39 (C): 1.642 -0.172 -3.266 0.297 0.157 0.660 RESID 40 (R): 0.442 0.017 -2.510 0.349 -0.145 -0.278 RESID 41 (E): 0.920 0.066 -7.423 -0.277 0.231 -0.291 RESID 42 (E): 1.774 0.196 -5.687 -0.981 -1.285 -0.107 RESID 43 (F): -0.440 -0.058 -3.021 -0.757 0.433 0.049 RESID 44 (H): -1.837 -0.020 -2.992 -0.812 -0.639 -0.834 RESID 45 (R): 0.909 -0.116 -1.856 0.121 0.073 0.035 RESID 46 (R): -3.134 -0.010 -2.982 -0.528 -0.005 -0.318 RESID 47 (L): 0.825 -0.040 ----- 1.854 -0.082 -0.503 RESID 48 (K): -1.505 0.055 -2.661 -1.488 -0.409 -0.010 RESID 49 (V): 3.181 0.213 -3.162 -1.181 1.159 -0.248 RESID 50 (Y): 0.466 0.268 ----- -2.693 0.159 0.182 RESID 51 (H): 2.487 0.201 -1.988 -1.173 0.331 0.445 RESID 52 (A): 1.934 -0.056 -3.006 -0.038 -0.694 0.303 RESID 53 (W): 1.750 -0.031 -4.703 0.722 -0.723 -0.272 RESID 54 (K): 5.932 0.613 ----- -2.427 1.445 0.104 RESID 55 (S): -0.448 -0.172 1.600 0.182 -0.280 -0.597 RESID 56 (K): 3.515 0.043 -0.426 -0.470 2.246 -0.769 RESID 57 (N): 1.884 -0.301 1.157 1.164 -1.438 0.409 RESID 58 (K): 0.629 -0.046 -1.519 -1.256 0.291 -0.559 RESID 59 (K): 3.839 -0.167 -3.238 0.966 2.442 0.040 DATA CS_STAT_INFO N RMS: 2.389 ppm Count: 50 Average Difference: -0.561 +/- 2.346 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 50 Average Difference: 0.049 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 2.868 ppm Count: 47 Average Difference: 2.389 +/- 1.604 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 50 Average Difference: 0.103 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 1.117 ppm Count: 50 Average Difference: 0.086 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 50 Average Difference: 0.046 +/- 0.534 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.478 114.478 118.236 -3.758 RESID 10 (T): HA 4.249 4.249 4.313 -0.064 RESID 10 (T): C 171.741 171.741 175.035 -3.294 RESID 10 (T): CA 62.036 62.036 61.891 0.145 RESID 10 (T): CB 69.784 69.784 69.344 0.440 RESID 10 (T): H 8.118 8.118 8.240 -0.122 RESID 11 (K): N 124.759 124.759 125.996 -1.237 RESID 11 (K): HA 4.171 4.171 4.412 -0.241 RESID 11 (K): C 172.964 172.964 177.018 -4.054 RESID 11 (K): CA 56.185 56.185 55.673 0.512 RESID 11 (K): CB 32.819 32.819 33.286 -0.467 RESID 11 (K): H 8.442 8.442 8.432 0.010 RESID 12 (K): N 123.320 123.320 119.613 3.707 RESID 12 (K): HA 4.116 4.116 4.284 -0.168 RESID 12 (K): C 173.147 173.147 177.061 -3.914 RESID 12 (K): CA 56.308 56.308 57.459 -1.151 RESID 12 (K): CB 33.205 33.205 32.708 0.497 RESID 12 (K): H 8.239 8.239 8.424 -0.185 RESID 13 (Y): N 119.413 119.413 118.547 0.866 RESID 13 (Y): HA 4.412 4.412 4.630 -0.218 RESID 13 (Y): C 172.016 172.016 174.842 -2.826 RESID 13 (Y): CA 57.378 57.378 57.304 0.074 RESID 13 (Y): CB 39.946 39.946 40.166 -0.220 RESID 13 (Y): H 8.286 8.286 7.863 0.423 RESID 14 (D): N 120.647 120.647 123.681 -3.034 RESID 14 (D): HA 4.687 4.687 4.864 -0.177 RESID 14 (D): C 173.276 173.276 175.113 -1.837 RESID 14 (D): CA 52.636 52.636 53.965 -1.329 RESID 14 (D): CB 40.205 40.205 41.942 -1.737 RESID 14 (D): H 8.611 8.611 8.486 0.125 RESID 15 (L): N 126.198 126.198 125.812 0.386 RESID 15 (L): HA 3.733 3.733 4.710 -0.977 RESID 15 (L): C 175.592 175.592 177.163 -1.571 RESID 15 (L): CA 53.375 53.375 53.996 -0.621 RESID 15 (L): CB 39.946 39.946 41.249 -1.303 RESID 15 (L): H 8.877 8.877 8.427 0.450 RESID 16 (S): N 116.464 116.464 118.541 -2.077 RESID 16 (S): HA 4.142 4.142 4.168 -0.026 RESID 16 (S): C 173.247 173.247 174.158 -0.911 RESID 16 (S): CA 61.699 61.699 60.788 0.911 RESID 16 (S): CB 62.708 62.708 63.754 -1.046 RESID 16 (S): H 8.132 8.132 8.371 -0.239 RESID 17 (K): N 118.179 118.179 119.533 -1.354 RESID 17 (K): HA 4.501 4.501 4.526 -0.025 RESID 17 (K): C 175.079 175.079 175.252 -0.173 RESID 17 (K): CA 55.194 55.194 56.426 -1.232 RESID 17 (K): CB 32.053 32.053 33.709 -1.656 RESID 17 (K): H 8.496 8.496 8.070 0.426 RESID 18 (W): N 121.857 121.857 124.180 -2.323 RESID 18 (W): HA 4.592 4.592 5.012 -0.420 RESID 18 (W): C 174.862 174.862 175.126 -0.264 RESID 18 (W): CA 58.185 58.185 55.700 2.485 RESID 18 (W): CB 28.632 28.632 32.192 -3.560 RESID 18 (W): H 7.830 7.830 8.537 -0.707 RESID 19 (K): N 123.014 123.014 120.183 2.831 RESID 19 (K): HA 4.545 4.545 4.516 0.029 RESID 19 (K): C 175.094 175.094 177.678 -2.584 RESID 19 (K): CA 55.269 55.269 54.510 0.759 RESID 19 (K): CB 33.091 33.091 33.931 -0.840 RESID 19 (K): H 9.533 9.533 8.680 0.853 RESID 20 (Y): N 124.553 124.553 122.923 1.630 RESID 20 (Y): HA 4.015 4.015 4.214 -0.199 RESID 20 (Y): C 174.531 174.531 177.241 -2.710 RESID 20 (Y): CA 63.137 63.137 62.938 0.199 RESID 20 (Y): CB 38.114 38.114 38.418 -0.304 RESID 20 (Y): H 9.400 9.400 8.858 0.542 RESID 21 (A): N 117.974 117.974 122.124 -4.150 RESID 21 (A): HA 3.817 3.817 4.160 -0.343 RESID 21 (A): C 176.314 176.314 179.117 -2.803 RESID 21 (A): CA 55.352 55.352 55.592 -0.240 RESID 21 (A): CB 18.607 18.607 17.446 1.161 RESID 21 (A): H 8.991 8.991 8.591 0.400 RESID 22 (E): N 115.300 115.300 119.004 -3.704 RESID 22 (E): HA 4.107 4.107 3.996 0.111 RESID 22 (E): C 177.380 177.380 179.081 -1.701 RESID 22 (E): CA 58.430 58.430 58.846 -0.416 RESID 22 (E): CB 29.870 29.870 28.735 1.135 RESID 22 (E): H 6.842 6.842 8.599 -1.757 RESID 23 (L): N 122.086 122.086 122.202 -0.116 RESID 23 (L): HA 4.166 4.166 4.148 0.018 RESID 23 (L): C 174.830 174.830 179.123 -4.293 RESID 23 (L): CA 58.643 58.643 58.602 0.041 RESID 23 (L): CB 43.111 43.111 41.976 1.135 RESID 23 (L): H 7.906 7.906 8.346 -0.440 RESID 24 (R): N 117.974 117.974 118.914 -0.940 RESID 24 (R): HA 3.659 3.659 3.692 -0.033 RESID 24 (R): C 175.240 175.240 178.303 -3.063 RESID 24 (R): CA 59.031 59.031 59.846 -0.815 RESID 24 (R): CB 29.834 29.834 29.983 -0.149 RESID 24 (R): H 8.220 8.220 7.977 0.243 RESID 25 (D): N 118.179 118.179 118.045 0.134 RESID 25 (D): HA 4.386 4.386 4.399 -0.013 RESID 25 (D): C 176.554 176.554 179.381 -2.827 RESID 25 (D): CA 57.287 57.287 57.416 -0.129 RESID 25 (D): CB 40.042 40.042 40.773 -0.731 RESID 25 (D): H 8.482 8.482 8.302 0.180 RESID 26 (T): N 118.385 118.385 116.932 1.453 RESID 26 (T): HA 3.900 3.900 4.052 -0.152 RESID 26 (T): C 173.365 173.365 176.726 -3.361 RESID 26 (T): CA 67.774 67.774 66.629 1.145 RESID 26 (T): CB 67.779 67.779 68.885 -1.107 RESID 26 (T): H 7.930 7.930 8.541 -0.611 RESID 27 (I): N 122.497 122.497 119.902 2.595 RESID 27 (I): HA 3.645 3.645 3.837 -0.192 RESID 27 (I): C 174.485 174.485 176.053 -1.568 RESID 27 (I): CA 64.618 64.618 63.523 1.095 RESID 27 (I): CB 37.652 37.652 37.914 -0.262 RESID 27 (I): H 8.145 8.145 7.961 0.184 RESID 28 (N): N 115.095 115.095 115.414 -0.319 RESID 28 (N): HA 4.622 4.622 4.716 -0.094 RESID 28 (N): C 173.902 173.902 176.075 -2.173 RESID 28 (N): CA 54.429 54.429 54.025 0.404 RESID 28 (N): CB 39.169 39.169 39.729 -0.560 RESID 28 (N): H 7.700 7.700 8.039 -0.339 RESID 29 (T): N 107.692 107.692 109.350 -1.658 RESID 29 (T): HA 4.606 4.606 4.560 0.046 RESID 29 (T): C 172.290 172.290 175.335 -3.045 RESID 29 (T): CA 62.629 62.629 62.153 0.476 RESID 29 (T): CB 72.232 72.232 70.170 2.062 RESID 29 (T): H 7.592 7.592 8.219 -0.627 RESID 30 (S): N 117.670 117.670 118.025 -0.355 RESID 30 (S): HA 4.298 4.298 4.646 -0.348 RESID 30 (S): C 172.473 172.473 172.887 -0.414 RESID 30 (S): CA 59.633 59.633 58.428 1.205 RESID 30 (S): CB 64.278 64.278 64.647 -0.369 RESID 30 (S): H 8.701 8.701 8.204 0.497 RESID 31 (C): N 121.263 121.263 119.836 1.427 RESID 31 (C): HA 4.781 4.781 4.643 0.138 RESID 31 (C): C 170.861 170.861 172.553 -1.692 RESID 31 (C): CA 57.405 57.405 59.267 -1.862 RESID 31 (C): CB 28.303 28.303 28.988 -0.685 RESID 31 (C): H 8.719 8.719 8.421 0.298 RESID 32 (D): N 124.542 124.542 126.774 -2.232 RESID 32 (D): HA 4.622 4.622 4.747 -0.125 RESID 32 (D): C 172.541 172.541 176.300 -3.759 RESID 32 (D): CA 53.154 53.154 54.002 -0.848 RESID 32 (D): CB 41.241 41.241 42.777 -1.536 RESID 32 (D): H 8.551 8.551 8.228 0.323 RESID 33 (I): N 125.170 125.170 121.871 3.299 RESID 33 (I): HA 3.694 3.694 3.558 0.136 RESID 33 (I): C 175.743 175.743 176.778 -1.035 RESID 33 (I): CA 64.736 64.736 64.377 0.359 RESID 33 (I): CB 37.815 37.815 37.850 -0.035 RESID 33 (I): H 8.464 8.464 8.541 -0.077 RESID 34 (E): N 121.058 121.058 119.252 1.806 RESID 34 (E): HA 4.142 4.142 3.766 0.376 RESID 34 (E): C 176.406 176.406 178.149 -1.743 RESID 34 (E): CA 59.111 59.111 58.525 0.586 RESID 34 (E): CB 29.722 29.722 28.682 1.040 RESID 34 (E): H 8.186 8.186 7.775 0.411 RESID 35 (L): N 124.965 124.965 121.211 3.754 RESID 35 (L): HA 3.635 3.635 3.871 -0.236 RESID 35 (L): C 176.399 176.399 178.819 -2.420 RESID 35 (L): CA 57.029 57.029 57.383 -0.353 RESID 35 (L): CB 40.982 40.982 41.141 -0.159 RESID 35 (L): H 7.849 7.849 7.837 0.012 RESID 36 (L): N 120.453 120.453 117.974 2.479 RESID 36 (L): HA 3.679 3.679 3.739 -0.060 RESID 36 (L): C 176.280 176.280 178.853 -2.573 RESID 36 (L): CA 58.735 58.735 58.006 0.729 RESID 36 (L): CB 42.469 42.469 40.664 1.805 RESID 36 (L): H 8.867 8.867 8.672 0.195 RESID 37 (A): N 120.030 120.030 121.746 -1.716 RESID 37 (A): HA 4.008 4.008 3.779 0.229 RESID 37 (A): C 177.606 177.606 179.368 -1.762 RESID 37 (A): CA 55.101 55.101 55.084 0.017 RESID 37 (A): CB 17.641 17.641 17.694 -0.053 RESID 37 (A): H 7.624 7.624 7.854 -0.230 RESID 38 (A): N 121.675 121.675 120.854 0.821 RESID 38 (A): HA 4.110 4.110 3.870 0.240 RESID 38 (A): C 178.452 178.452 178.649 -0.197 RESID 38 (A): CA 54.829 54.829 54.874 -0.045 RESID 38 (A): CB 18.008 18.008 18.152 -0.145 RESID 38 (A): H 7.681 7.681 8.350 -0.669 RESID 39 (C): N 119.413 119.413 118.086 1.327 RESID 39 (C): HA 3.745 3.745 3.943 -0.198 RESID 39 (C): C 173.860 173.860 176.778 -2.918 RESID 39 (C): CA 63.819 63.819 61.886 1.933 RESID 39 (C): CB 27.310 27.310 26.451 0.859 RESID 39 (C): H 8.806 8.806 8.240 0.566 RESID 40 (R): N 119.824 119.824 120.332 -0.508 RESID 40 (R): HA 3.919 3.919 3.918 0.001 RESID 40 (R): C 176.108 176.108 178.299 -2.191 RESID 40 (R): CA 60.532 60.532 59.968 0.564 RESID 40 (R): CB 29.846 29.846 30.065 -0.219 RESID 40 (R): H 8.382 8.382 8.664 -0.282 RESID 41 (E): N 119.618 119.618 118.961 0.657 RESID 41 (E): HA 4.087 4.087 4.014 0.073 RESID 41 (E): C 171.786 171.786 179.376 -7.590 RESID 41 (E): CA 59.200 59.200 59.629 -0.429 RESID 41 (E): CB 29.277 29.277 29.123 0.154 RESID 41 (E): H 7.949 7.949 8.164 -0.215 RESID 42 (E): N 121.469 121.469 119.832 1.637 RESID 42 (E): HA 4.310 4.310 4.120 0.190 RESID 42 (E): C 173.408 173.408 179.199 -5.791 RESID 42 (E): CA 58.259 58.259 59.193 -0.934 RESID 42 (E): CB 28.142 28.142 29.188 -1.046 RESID 42 (E): H 7.980 7.980 8.190 -0.210 RESID 43 (F): N 119.824 119.824 120.148 -0.324 RESID 43 (F): HA 4.114 4.114 4.143 -0.029 RESID 43 (F): C 175.299 175.299 177.708 -2.409 RESID 43 (F): CA 61.663 61.663 61.811 -0.148 RESID 43 (F): CB 39.207 39.207 38.844 0.362 RESID 43 (F): H 8.717 8.717 8.788 -0.071 RESID 44 (H): N 116.534 116.534 119.170 -2.636 RESID 44 (H): HA 4.281 4.281 4.181 0.100 RESID 44 (H): C 174.771 174.771 177.402 -2.631 RESID 44 (H): CA 59.537 59.537 60.694 -1.157 RESID 44 (H): CB 29.502 29.502 30.084 -0.582 RESID 44 (H): H 8.105 8.105 9.029 -0.924 RESID 45 (R): N 120.875 120.875 119.571 1.304 RESID 45 (R): HA 3.923 3.923 3.906 0.017 RESID 45 (R): C 176.310 176.310 178.280 -1.970 RESID 45 (R): CA 59.766 59.766 59.818 -0.052 RESID 45 (R): CB 30.279 30.279 30.129 0.150 RESID 45 (R): H 8.278 8.278 8.355 -0.077 RESID 46 (R): N 116.740 116.740 120.167 -3.427 RESID 46 (R): HA 3.959 3.959 3.922 0.037 RESID 46 (R): C 176.046 176.046 178.842 -2.796 RESID 46 (R): CA 58.834 58.834 59.331 -0.497 RESID 46 (R): CB 29.858 29.858 29.922 -0.064 RESID 46 (R): H 8.068 8.068 8.037 0.031 RESID 47 (L): N 120.441 120.441 120.544 -0.103 RESID 47 (L): HA 3.931 3.931 3.939 -0.008 RESID 47 (L): CA 59.766 59.766 58.031 1.735 RESID 47 (L): CB 41.625 41.625 40.984 0.641 RESID 47 (L): H 7.868 7.868 8.382 -0.514 RESID 48 (K): N 119.413 119.413 119.425 -0.012 RESID 48 (K): HA 4.079 4.079 3.902 0.177 RESID 48 (K): C 176.354 176.354 179.177 -2.823 RESID 48 (K): CA 58.157 58.157 59.788 -1.631 RESID 48 (K): CB 32.064 32.064 32.414 -0.350 RESID 48 (K): H 7.784 7.784 7.839 -0.055 RESID 49 (V): N 119.618 119.618 119.515 0.103 RESID 49 (V): HA 3.828 3.828 3.459 0.369 RESID 49 (V): C 174.195 174.195 177.688 -3.493 RESID 49 (V): CA 64.919 64.919 66.829 -1.910 RESID 49 (V): CB 32.309 32.309 30.890 1.419 RESID 49 (V): H 7.767 7.767 8.509 -0.742 RESID 50 (Y): N 122.497 122.497 120.693 1.804 RESID 50 (Y): HA 4.164 4.164 3.971 0.193 RESID 50 (Y): CA 59.302 59.302 62.147 -2.845 RESID 50 (Y): CB 38.286 38.286 38.322 -0.035 RESID 50 (Y): H 8.142 8.142 8.700 -0.558 RESID 51 (H): N 119.002 119.002 119.034 -0.032 RESID 51 (H): HA 4.220 4.220 4.303 -0.083 RESID 51 (H): C 174.214 174.214 176.498 -2.284 RESID 51 (H): CA 57.428 57.428 59.561 -2.133 RESID 51 (H): CB 30.099 30.099 30.146 -0.047 RESID 51 (H): H 8.427 8.427 8.357 0.070 RESID 52 (A): N 123.731 123.731 122.237 1.494 RESID 52 (A): HA 4.141 4.141 4.276 -0.135 RESID 52 (A): C 176.134 176.134 179.251 -3.117 RESID 52 (A): CA 54.098 54.098 53.933 0.165 RESID 52 (A): CB 18.195 18.195 18.769 -0.574 RESID 52 (A): H 8.072 8.072 7.993 0.079 RESID 53 (W): N 120.614 120.614 119.024 1.590 RESID 53 (W): HA 4.349 4.349 4.334 0.015 RESID 53 (W): C 173.394 173.394 176.419 -3.025 RESID 53 (W): CA 58.776 58.776 57.184 1.592 RESID 53 (W): CB 28.661 28.661 29.265 -0.605 RESID 53 (W): H 8.045 8.045 8.418 -0.373 RESID 54 (K): N 121.675 121.675 117.558 4.117 RESID 54 (K): HA 4.179 4.179 3.520 0.659 RESID 54 (K): CA 56.089 56.089 57.007 -0.918 RESID 54 (K): CB 32.064 32.064 31.053 1.011 RESID 54 (K): H 8.230 8.230 8.021 0.209 RESID 55 (S): N 114.683 114.683 121.130 -6.447 RESID 55 (S): HA 4.163 4.163 4.453 -0.290 RESID 55 (S): C 177.387 177.387 174.714 2.673 RESID 55 (S): CA 59.440 59.440 58.316 1.125 RESID 55 (S): CB 63.319 63.319 64.539 -1.220 RESID 55 (S): H 7.920 7.920 8.463 -0.543 RESID 56 (K): N 122.086 122.086 120.011 2.075 RESID 56 (K): HA 4.161 4.161 4.082 0.079 RESID 56 (K): C 174.830 174.830 174.827 0.003 RESID 56 (K): CA 57.069 57.069 56.699 0.370 RESID 56 (K): CB 32.787 32.787 30.202 2.585 RESID 56 (K): H 7.907 7.907 8.552 -0.645 RESID 57 (N): N 118.385 118.385 116.944 1.441 RESID 57 (N): HA 4.527 4.527 4.401 0.126 RESID 57 (N): C 175.845 175.845 174.979 0.866 RESID 57 (N): CA 53.348 53.348 53.735 -0.387 RESID 57 (N): CB 38.842 38.842 38.416 0.425 RESID 57 (N): H 8.019 8.019 8.358 -0.339 RESID 58 (K): N 121.675 121.675 121.847 -0.172 RESID 58 (K): HA 4.195 4.195 4.078 0.117 RESID 58 (K): C 175.343 175.343 176.615 -1.272 RESID 58 (K): CA 56.489 56.489 56.976 -0.487 RESID 58 (K): CB 32.711 32.711 33.146 -0.435 RESID 58 (K): H 8.039 8.039 8.115 -0.076 RESID 59 (K): N 123.434 123.434 120.455 2.979 RESID 59 (K): HA 4.225 4.225 4.116 0.109 RESID 59 (K): C 172.827 172.827 176.304 -3.477 RESID 59 (K): CA 56.213 56.213 56.862 -0.649 RESID 59 (K): CB 32.913 32.913 32.871 0.042 RESID 59 (K): H 8.348 8.348 8.200 0.148 N HA C CA CB H RESID 11 (K): -1.237 -0.241 -4.054 0.512 -0.467 0.010 RESID 12 (K): 3.707 -0.168 -3.914 -1.151 0.497 -0.185 RESID 13 (Y): 0.866 -0.218 -2.826 0.074 -0.220 0.423 RESID 14 (D): -3.034 -0.177 -1.837 -1.329 -1.737 0.125 RESID 15 (L): 0.386 -0.977 -1.571 -0.621 -1.303 0.450 RESID 16 (S): -2.077 -0.026 -0.911 0.911 -1.046 -0.239 RESID 17 (K): -1.354 -0.025 -0.173 -1.232 -1.656 0.426 RESID 18 (W): -2.323 -0.420 -0.264 2.485 -3.560 -0.707 RESID 19 (K): 2.831 0.029 -2.584 0.759 -0.840 0.853 RESID 20 (Y): 1.630 -0.199 -2.710 0.199 -0.304 0.542 RESID 21 (A): -4.150 -0.343 -2.803 -0.240 1.161 0.400 RESID 22 (E): -3.704 0.111 -1.701 -0.416 1.135 -1.757 RESID 23 (L): -0.116 0.018 -4.293 0.041 1.135 -0.440 RESID 24 (R): -0.940 -0.033 -3.063 -0.815 -0.149 0.243 RESID 25 (D): 0.134 -0.013 -2.827 -0.129 -0.731 0.180 RESID 26 (T): 1.453 -0.152 -3.361 1.145 -1.107 -0.611 RESID 27 (I): 2.595 -0.192 -1.568 1.095 -0.262 0.184 RESID 28 (N): -0.319 -0.094 -2.173 0.404 -0.560 -0.339 RESID 29 (T): -1.658 0.046 -3.045 0.476 2.062 -0.627 RESID 30 (S): -0.355 -0.348 -0.414 1.205 -0.369 0.497 RESID 31 (C): 1.427 0.138 -1.692 -1.862 -0.685 0.298 RESID 32 (D): -2.232 -0.125 -3.759 -0.848 -1.536 0.323 RESID 33 (I): 3.299 0.136 -1.035 0.359 -0.035 -0.077 RESID 34 (E): 1.806 0.376 -1.743 0.586 1.040 0.411 RESID 35 (L): 3.754 -0.236 -2.420 -0.353 -0.159 0.012 RESID 36 (L): 2.479 -0.060 -2.573 0.729 1.805 0.195 RESID 37 (A): -1.716 0.229 -1.762 0.017 -0.053 -0.230 RESID 38 (A): 0.821 0.240 -0.197 -0.045 -0.145 -0.669 RESID 39 (C): 1.327 -0.198 -2.918 1.933 0.859 0.566 RESID 40 (R): -0.508 0.001 -2.191 0.564 -0.219 -0.282 RESID 41 (E): 0.657 0.073 -7.590 -0.429 0.154 -0.215 RESID 42 (E): 1.637 0.190 -5.791 -0.934 -1.046 -0.210 RESID 43 (F): -0.324 -0.029 -2.409 -0.148 0.362 -0.071 RESID 44 (H): -2.636 0.100 -2.631 -1.157 -0.582 -0.924 RESID 45 (R): 1.304 0.017 -1.970 -0.052 0.150 -0.077 RESID 46 (R): -3.427 0.037 -2.796 -0.497 -0.064 0.031 RESID 47 (L): -0.103 -0.008 ----- 1.735 0.641 -0.514 RESID 48 (K): -0.012 0.177 -2.823 -1.631 -0.350 -0.055 RESID 49 (V): 0.103 0.369 -3.493 -1.910 1.419 -0.742 RESID 50 (Y): 1.804 0.193 ----- -2.845 -0.035 -0.558 RESID 51 (H): -0.032 -0.083 -2.284 -2.133 -0.047 0.070 RESID 52 (A): 1.494 -0.135 -3.117 0.165 -0.574 0.079 RESID 53 (W): 1.590 0.015 -3.025 1.592 -0.605 -0.373 RESID 54 (K): 4.117 0.659 ----- -0.918 1.011 0.209 RESID 55 (S): -6.447 -0.290 2.673 1.125 -1.220 -0.543 RESID 56 (K): 2.075 0.079 0.003 0.370 2.585 -0.645 RESID 57 (N): 1.441 0.126 0.866 -0.387 0.425 -0.339 RESID 58 (K): -0.172 0.117 -1.272 -0.487 -0.435 -0.076 RESID 59 (K): 2.979 0.109 -3.477 -0.649 0.042 0.148 DATA CS_STAT_INFO N RMS: 2.271 ppm Count: 50 Average Difference: -0.102 +/- 2.292 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 50 Average Difference: 0.025 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 2.833 ppm Count: 47 Average Difference: 2.315 +/- 1.651 ppm DATA CS_STAT_INFO CA RMS: 1.075 ppm Count: 50 Average Difference: 0.092 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 1.055 ppm Count: 50 Average Difference: 0.103 +/- 1.060 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 50 Average Difference: 0.099 +/- 0.471 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.478 114.478 116.939 -2.461 RESID 10 (T): HA 4.249 4.249 4.563 -0.314 RESID 10 (T): C 171.741 171.741 175.637 -3.896 RESID 10 (T): CA 62.036 62.036 61.255 0.781 RESID 10 (T): CB 69.784 69.784 69.660 0.124 RESID 10 (T): H 8.118 8.118 8.208 -0.090 RESID 11 (K): N 124.759 124.759 121.479 3.280 RESID 11 (K): HA 4.171 4.171 4.316 -0.145 RESID 11 (K): C 172.964 172.964 176.853 -3.889 RESID 11 (K): CA 56.185 56.185 57.413 -1.228 RESID 11 (K): CB 32.819 32.819 32.236 0.583 RESID 11 (K): H 8.442 8.442 8.655 -0.213 RESID 12 (K): N 123.320 123.320 116.949 6.371 RESID 12 (K): HA 4.116 4.116 4.443 -0.327 RESID 12 (K): C 173.147 173.147 175.931 -2.784 RESID 12 (K): CA 56.308 56.308 56.353 -0.045 RESID 12 (K): CB 33.205 33.205 33.781 -0.576 RESID 12 (K): H 8.239 8.239 8.468 -0.229 RESID 13 (Y): N 119.413 119.413 119.647 -0.234 RESID 13 (Y): HA 4.412 4.412 4.641 -0.229 RESID 13 (Y): C 172.016 172.016 173.897 -1.881 RESID 13 (Y): CA 57.378 57.378 57.407 -0.029 RESID 13 (Y): CB 39.946 39.946 40.765 -0.819 RESID 13 (Y): H 8.286 8.286 7.907 0.379 RESID 14 (D): N 120.647 120.647 121.683 -1.036 RESID 14 (D): HA 4.687 4.687 4.857 -0.170 RESID 14 (D): C 173.276 173.276 175.045 -1.769 RESID 14 (D): CA 52.636 52.636 54.222 -1.586 RESID 14 (D): CB 40.205 40.205 41.868 -1.663 RESID 14 (D): H 8.611 8.611 8.603 0.008 RESID 15 (L): N 126.198 126.198 125.820 0.378 RESID 15 (L): HA 3.733 3.733 4.699 -0.966 RESID 15 (L): C 175.592 175.592 177.296 -1.704 RESID 15 (L): CA 53.375 53.375 53.983 -0.607 RESID 15 (L): CB 39.946 39.946 41.362 -1.416 RESID 15 (L): H 8.877 8.877 8.197 0.680 RESID 16 (S): N 116.464 116.464 116.980 -0.516 RESID 16 (S): HA 4.142 4.142 4.153 -0.011 RESID 16 (S): C 173.247 173.247 174.217 -0.970 RESID 16 (S): CA 61.699 61.699 60.540 1.159 RESID 16 (S): CB 62.708 62.708 63.846 -1.137 RESID 16 (S): H 8.132 8.132 8.337 -0.205 RESID 17 (K): N 118.179 118.179 118.773 -0.594 RESID 17 (K): HA 4.501 4.501 4.569 -0.068 RESID 17 (K): C 175.079 175.079 174.700 0.379 RESID 17 (K): CA 55.194 55.194 56.060 -0.866 RESID 17 (K): CB 32.053 32.053 33.397 -1.344 RESID 17 (K): H 8.496 8.496 7.992 0.504 RESID 18 (W): N 121.857 121.857 123.727 -1.870 RESID 18 (W): HA 4.592 4.592 5.007 -0.415 RESID 18 (W): C 174.862 174.862 176.200 -1.338 RESID 18 (W): CA 58.185 58.185 54.861 3.325 RESID 18 (W): CB 28.632 28.632 32.446 -3.814 RESID 18 (W): H 7.830 7.830 8.650 -0.820 RESID 19 (K): N 123.014 123.014 120.058 2.956 RESID 19 (K): HA 4.545 4.545 4.679 -0.134 RESID 19 (K): C 175.094 175.094 177.503 -2.409 RESID 19 (K): CA 55.269 55.269 54.117 1.151 RESID 19 (K): CB 33.091 33.091 33.342 -0.251 RESID 19 (K): H 9.533 9.533 8.980 0.553 RESID 20 (Y): N 124.553 124.553 121.332 3.221 RESID 20 (Y): HA 4.015 4.015 4.149 -0.134 RESID 20 (Y): C 174.531 174.531 177.284 -2.753 RESID 20 (Y): CA 63.137 63.137 61.249 1.888 RESID 20 (Y): CB 38.114 38.114 36.986 1.127 RESID 20 (Y): H 9.400 9.400 8.784 0.616 RESID 21 (A): N 117.974 117.974 123.047 -5.073 RESID 21 (A): HA 3.817 3.817 4.013 -0.196 RESID 21 (A): C 176.314 176.314 179.190 -2.876 RESID 21 (A): CA 55.352 55.352 55.258 0.094 RESID 21 (A): CB 18.607 18.607 17.152 1.455 RESID 21 (A): H 8.991 8.991 7.275 1.716 RESID 22 (E): N 115.300 115.300 118.969 -3.669 RESID 22 (E): HA 4.107 4.107 3.958 0.149 RESID 22 (E): C 177.380 177.380 179.100 -1.720 RESID 22 (E): CA 58.430 58.430 58.829 -0.399 RESID 22 (E): CB 29.870 29.870 28.672 1.198 RESID 22 (E): H 6.842 6.842 8.392 -1.550 RESID 23 (L): N 122.086 122.086 122.190 -0.104 RESID 23 (L): HA 4.166 4.166 4.229 -0.063 RESID 23 (L): C 174.830 174.830 179.298 -4.468 RESID 23 (L): CA 58.643 58.643 58.752 -0.109 RESID 23 (L): CB 43.111 43.111 42.154 0.957 RESID 23 (L): H 7.906 7.906 8.381 -0.475 RESID 24 (R): N 117.974 117.974 119.064 -1.090 RESID 24 (R): HA 3.659 3.659 3.911 -0.252 RESID 24 (R): C 175.240 175.240 178.437 -3.197 RESID 24 (R): CA 59.031 59.031 60.042 -1.011 RESID 24 (R): CB 29.834 29.834 30.208 -0.374 RESID 24 (R): H 8.220 8.220 8.258 -0.038 RESID 25 (D): N 118.179 118.179 118.545 -0.366 RESID 25 (D): HA 4.386 4.386 4.413 -0.027 RESID 25 (D): C 176.554 176.554 178.523 -1.969 RESID 25 (D): CA 57.287 57.287 57.502 -0.215 RESID 25 (D): CB 40.042 40.042 40.846 -0.804 RESID 25 (D): H 8.482 8.482 8.301 0.181 RESID 26 (T): N 118.385 118.385 116.570 1.815 RESID 26 (T): HA 3.900 3.900 4.041 -0.141 RESID 26 (T): C 173.365 173.365 176.952 -3.587 RESID 26 (T): CA 67.774 67.774 66.507 1.267 RESID 26 (T): CB 67.779 67.779 69.154 -1.375 RESID 26 (T): H 7.930 7.930 8.458 -0.528 RESID 27 (I): N 122.497 122.497 119.575 2.922 RESID 27 (I): HA 3.645 3.645 3.915 -0.270 RESID 27 (I): C 174.485 174.485 176.129 -1.644 RESID 27 (I): CA 64.618 64.618 63.470 1.148 RESID 27 (I): CB 37.652 37.652 38.189 -0.537 RESID 27 (I): H 8.145 8.145 7.997 0.148 RESID 28 (N): N 115.095 115.095 115.486 -0.391 RESID 28 (N): HA 4.622 4.622 4.737 -0.115 RESID 28 (N): C 173.902 173.902 176.145 -2.243 RESID 28 (N): CA 54.429 54.429 54.103 0.326 RESID 28 (N): CB 39.169 39.169 39.727 -0.558 RESID 28 (N): H 7.700 7.700 8.082 -0.382 RESID 29 (T): N 107.692 107.692 109.435 -1.743 RESID 29 (T): HA 4.606 4.606 4.568 0.038 RESID 29 (T): C 172.290 172.290 175.358 -3.068 RESID 29 (T): CA 62.629 62.629 62.213 0.416 RESID 29 (T): CB 72.232 72.232 70.176 2.056 RESID 29 (T): H 7.592 7.592 8.235 -0.643 RESID 30 (S): N 117.670 117.670 118.162 -0.492 RESID 30 (S): HA 4.298 4.298 4.678 -0.380 RESID 30 (S): C 172.473 172.473 172.890 -0.417 RESID 30 (S): CA 59.633 59.633 58.453 1.180 RESID 30 (S): CB 64.278 64.278 64.636 -0.358 RESID 30 (S): H 8.701 8.701 8.251 0.450 RESID 31 (C): N 121.263 121.263 119.710 1.553 RESID 31 (C): HA 4.781 4.781 4.679 0.102 RESID 31 (C): C 170.861 170.861 172.575 -1.714 RESID 31 (C): CA 57.405 57.405 59.364 -1.959 RESID 31 (C): CB 28.303 28.303 28.970 -0.667 RESID 31 (C): H 8.719 8.719 8.411 0.308 RESID 32 (D): N 124.542 124.542 126.877 -2.335 RESID 32 (D): HA 4.622 4.622 4.785 -0.163 RESID 32 (D): C 172.541 172.541 176.394 -3.853 RESID 32 (D): CA 53.154 53.154 54.018 -0.864 RESID 32 (D): CB 41.241 41.241 42.760 -1.519 RESID 32 (D): H 8.551 8.551 8.239 0.312 RESID 33 (I): N 125.170 125.170 121.848 3.322 RESID 33 (I): HA 3.694 3.694 3.564 0.130 RESID 33 (I): C 175.743 175.743 176.819 -1.076 RESID 33 (I): CA 64.736 64.736 64.487 0.249 RESID 33 (I): CB 37.815 37.815 37.850 -0.035 RESID 33 (I): H 8.464 8.464 8.553 -0.089 RESID 34 (E): N 121.058 121.058 119.249 1.809 RESID 34 (E): HA 4.142 4.142 3.777 0.365 RESID 34 (E): C 176.406 176.406 178.269 -1.863 RESID 34 (E): CA 59.111 59.111 58.540 0.571 RESID 34 (E): CB 29.722 29.722 28.618 1.104 RESID 34 (E): H 8.186 8.186 7.836 0.350 RESID 35 (L): N 124.965 124.965 121.225 3.740 RESID 35 (L): HA 3.635 3.635 3.972 -0.337 RESID 35 (L): C 176.399 176.399 178.919 -2.520 RESID 35 (L): CA 57.029 57.029 57.431 -0.402 RESID 35 (L): CB 40.982 40.982 41.205 -0.223 RESID 35 (L): H 7.849 7.849 7.931 -0.082 RESID 36 (L): N 120.453 120.453 117.976 2.477 RESID 36 (L): HA 3.679 3.679 3.766 -0.087 RESID 36 (L): C 176.280 176.280 178.860 -2.580 RESID 36 (L): CA 58.735 58.735 58.043 0.692 RESID 36 (L): CB 42.469 42.469 40.719 1.750 RESID 36 (L): H 8.867 8.867 8.616 0.251 RESID 37 (A): N 120.030 120.030 121.636 -1.606 RESID 37 (A): HA 4.008 4.008 3.798 0.210 RESID 37 (A): C 177.606 177.606 179.365 -1.759 RESID 37 (A): CA 55.101 55.101 55.099 0.002 RESID 37 (A): CB 17.641 17.641 17.720 -0.078 RESID 37 (A): H 7.624 7.624 7.871 -0.247 RESID 38 (A): N 121.675 121.675 122.027 -0.352 RESID 38 (A): HA 4.110 4.110 4.179 -0.069 RESID 38 (A): C 178.452 178.452 179.196 -0.744 RESID 38 (A): CA 54.829 54.829 54.710 0.119 RESID 38 (A): CB 18.008 18.008 18.153 -0.145 RESID 38 (A): H 7.681 7.681 8.405 -0.724 RESID 39 (C): N 119.413 119.413 117.778 1.635 RESID 39 (C): HA 3.745 3.745 3.884 -0.139 RESID 39 (C): C 173.860 173.860 176.877 -3.017 RESID 39 (C): CA 63.819 63.819 63.900 -0.081 RESID 39 (C): CB 27.310 27.310 27.459 -0.149 RESID 39 (C): H 8.806 8.806 8.043 0.763 RESID 40 (R): N 119.824 119.824 119.018 0.806 RESID 40 (R): HA 3.919 3.919 3.812 0.107 RESID 40 (R): C 176.108 176.108 178.717 -2.609 RESID 40 (R): CA 60.532 60.532 60.155 0.377 RESID 40 (R): CB 29.846 29.846 29.982 -0.136 RESID 40 (R): H 8.382 8.382 8.488 -0.106 RESID 41 (E): N 119.618 119.618 119.141 0.477 RESID 41 (E): HA 4.087 4.087 3.938 0.149 RESID 41 (E): C 171.786 171.786 179.136 -7.350 RESID 41 (E): CA 59.200 59.200 59.863 -0.663 RESID 41 (E): CB 29.277 29.277 29.324 -0.047 RESID 41 (E): H 7.949 7.949 8.292 -0.343 RESID 42 (E): N 121.469 121.469 119.536 1.933 RESID 42 (E): HA 4.310 4.310 4.104 0.206 RESID 42 (E): C 173.408 173.408 178.920 -5.512 RESID 42 (E): CA 58.259 58.259 59.357 -1.098 RESID 42 (E): CB 28.142 28.142 29.443 -1.301 RESID 42 (E): H 7.980 7.980 8.184 -0.204 RESID 43 (F): N 119.824 119.824 120.163 -0.339 RESID 43 (F): HA 4.114 4.114 4.087 0.027 RESID 43 (F): C 175.299 175.299 177.813 -2.514 RESID 43 (F): CA 61.663 61.663 61.949 -0.286 RESID 43 (F): CB 39.207 39.207 38.502 0.705 RESID 43 (F): H 8.717 8.717 8.786 -0.069 RESID 44 (H): N 116.534 116.534 118.573 -2.039 RESID 44 (H): HA 4.281 4.281 4.237 0.044 RESID 44 (H): C 174.771 174.771 177.898 -3.127 RESID 44 (H): CA 59.537 59.537 60.314 -0.777 RESID 44 (H): CB 29.502 29.502 30.101 -0.599 RESID 44 (H): H 8.105 8.105 8.524 -0.419 RESID 45 (R): N 120.875 120.875 119.786 1.089 RESID 45 (R): HA 3.923 3.923 4.122 -0.199 RESID 45 (R): C 176.310 176.310 178.488 -2.178 RESID 45 (R): CA 59.766 59.766 59.635 0.131 RESID 45 (R): CB 30.279 30.279 30.244 0.035 RESID 45 (R): H 8.278 8.278 8.348 -0.070 RESID 46 (R): N 116.740 116.740 119.944 -3.204 RESID 46 (R): HA 3.959 3.959 4.071 -0.112 RESID 46 (R): C 176.046 176.046 178.999 -2.953 RESID 46 (R): CA 58.834 58.834 59.597 -0.763 RESID 46 (R): CB 29.858 29.858 30.066 -0.208 RESID 46 (R): H 8.068 8.068 8.552 -0.484 RESID 47 (L): N 120.441 120.441 118.996 1.445 RESID 47 (L): HA 3.931 3.931 4.014 -0.083 RESID 47 (L): CA 59.766 59.766 57.807 1.959 RESID 47 (L): CB 41.625 41.625 41.653 -0.028 RESID 47 (L): H 7.868 7.868 8.373 -0.505 RESID 48 (K): N 119.413 119.413 120.820 -1.407 RESID 48 (K): HA 4.079 4.079 4.100 -0.021 RESID 48 (K): C 176.354 176.354 179.195 -2.841 RESID 48 (K): CA 58.157 58.157 60.081 -1.924 RESID 48 (K): CB 32.064 32.064 32.865 -0.801 RESID 48 (K): H 7.784 7.784 8.053 -0.269 RESID 49 (V): N 119.618 119.618 116.681 2.937 RESID 49 (V): HA 3.828 3.828 3.737 0.091 RESID 49 (V): C 174.195 174.195 177.696 -3.501 RESID 49 (V): CA 64.919 64.919 66.401 -1.482 RESID 49 (V): CB 32.309 32.309 31.856 0.453 RESID 49 (V): H 7.767 7.767 8.664 -0.897 RESID 50 (Y): N 122.497 122.497 119.958 2.539 RESID 50 (Y): HA 4.164 4.164 3.994 0.170 RESID 50 (Y): CA 59.302 59.302 61.789 -2.487 RESID 50 (Y): CB 38.286 38.286 38.472 -0.187 RESID 50 (Y): H 8.142 8.142 8.295 -0.153 RESID 51 (H): N 119.002 119.002 116.504 2.498 RESID 51 (H): HA 4.220 4.220 4.524 -0.304 RESID 51 (H): C 174.214 174.214 176.739 -2.525 RESID 51 (H): CA 57.428 57.428 58.524 -1.096 RESID 51 (H): CB 30.099 30.099 31.302 -1.204 RESID 51 (H): H 8.427 8.427 8.122 0.305 RESID 52 (A): N 123.731 123.731 122.577 1.154 RESID 52 (A): HA 4.141 4.141 4.452 -0.311 RESID 52 (A): C 176.134 176.134 179.287 -3.153 RESID 52 (A): CA 54.098 54.098 52.503 1.595 RESID 52 (A): CB 18.195 18.195 18.367 -0.172 RESID 52 (A): H 8.072 8.072 8.569 -0.497 RESID 53 (W): N 120.614 120.614 121.043 -0.429 RESID 53 (W): HA 4.349 4.349 4.285 0.064 RESID 53 (W): C 173.394 173.394 176.544 -3.150 RESID 53 (W): CA 58.776 58.776 58.595 0.181 RESID 53 (W): CB 28.661 28.661 27.204 1.457 RESID 53 (W): H 8.045 8.045 8.495 -0.450 RESID 54 (K): N 121.675 121.675 118.727 2.948 RESID 54 (K): HA 4.179 4.179 3.325 0.854 RESID 54 (K): CA 56.089 56.089 56.842 -0.753 RESID 54 (K): CB 32.064 32.064 32.183 -0.119 RESID 54 (K): H 8.230 8.230 7.291 0.939 RESID 55 (S): N 114.683 114.683 114.623 0.060 RESID 55 (S): HA 4.163 4.163 3.887 0.276 RESID 55 (S): C 177.387 177.387 174.185 3.202 RESID 55 (S): CA 59.440 59.440 58.851 0.589 RESID 55 (S): CB 63.319 63.319 62.466 0.853 RESID 55 (S): H 7.920 7.920 8.256 -0.336 RESID 56 (K): N 122.086 122.086 119.245 2.841 RESID 56 (K): HA 4.161 4.161 3.722 0.439 RESID 56 (K): C 174.830 174.830 175.661 -0.831 RESID 56 (K): CA 57.069 57.069 58.469 -1.400 RESID 56 (K): CB 32.787 32.787 31.300 1.487 RESID 56 (K): H 7.907 7.907 8.201 -0.294 RESID 57 (N): N 118.385 118.385 120.095 -1.710 RESID 57 (N): HA 4.527 4.527 4.649 -0.122 RESID 57 (N): C 175.845 175.845 175.037 0.808 RESID 57 (N): CA 53.348 53.348 53.400 -0.052 RESID 57 (N): CB 38.842 38.842 39.050 -0.207 RESID 57 (N): H 8.019 8.019 8.373 -0.354 RESID 58 (K): N 121.675 121.675 122.273 -0.598 RESID 58 (K): HA 4.195 4.195 4.417 -0.222 RESID 58 (K): C 175.343 175.343 175.867 -0.524 RESID 58 (K): CA 56.489 56.489 56.817 -0.328 RESID 58 (K): CB 32.711 32.711 33.301 -0.590 RESID 58 (K): H 8.039 8.039 8.442 -0.403 RESID 59 (K): N 123.434 123.434 120.761 2.673 RESID 59 (K): HA 4.225 4.225 4.372 -0.147 RESID 59 (K): C 172.827 172.827 175.577 -2.750 RESID 59 (K): CA 56.213 56.213 56.058 0.155 RESID 59 (K): CB 32.913 32.913 32.581 0.332 RESID 59 (K): H 8.348 8.348 7.927 0.421 N HA C CA CB H RESID 11 (K): 3.280 -0.145 -3.889 -1.228 0.583 -0.213 RESID 12 (K): 6.371 -0.327 -2.784 -0.045 -0.576 -0.229 RESID 13 (Y): -0.234 -0.229 -1.881 -0.029 -0.819 0.379 RESID 14 (D): -1.036 -0.170 -1.769 -1.586 -1.663 0.008 RESID 15 (L): 0.378 -0.966 -1.704 -0.607 -1.416 0.680 RESID 16 (S): -0.516 -0.011 -0.970 1.159 -1.137 -0.205 RESID 17 (K): -0.594 -0.068 0.379 -0.866 -1.344 0.504 RESID 18 (W): -1.870 -0.415 -1.338 3.325 -3.814 -0.820 RESID 19 (K): 2.956 -0.134 -2.409 1.151 -0.251 0.553 RESID 20 (Y): 3.221 -0.134 -2.753 1.888 1.127 0.616 RESID 21 (A): -5.073 -0.196 -2.876 0.094 1.455 1.716 RESID 22 (E): -3.669 0.149 -1.720 -0.399 1.198 -1.550 RESID 23 (L): -0.104 -0.063 -4.468 -0.109 0.957 -0.475 RESID 24 (R): -1.090 -0.252 -3.197 -1.011 -0.374 -0.038 RESID 25 (D): -0.366 -0.027 -1.969 -0.215 -0.804 0.181 RESID 26 (T): 1.815 -0.141 -3.587 1.267 -1.375 -0.528 RESID 27 (I): 2.922 -0.270 -1.644 1.148 -0.537 0.148 RESID 28 (N): -0.391 -0.115 -2.243 0.326 -0.558 -0.382 RESID 29 (T): -1.743 0.038 -3.068 0.416 2.056 -0.643 RESID 30 (S): -0.492 -0.380 -0.417 1.180 -0.358 0.450 RESID 31 (C): 1.553 0.102 -1.714 -1.959 -0.667 0.308 RESID 32 (D): -2.335 -0.163 -3.853 -0.864 -1.519 0.312 RESID 33 (I): 3.322 0.130 -1.076 0.249 -0.035 -0.089 RESID 34 (E): 1.809 0.365 -1.863 0.571 1.104 0.350 RESID 35 (L): 3.740 -0.337 -2.520 -0.402 -0.223 -0.082 RESID 36 (L): 2.477 -0.087 -2.580 0.692 1.750 0.251 RESID 37 (A): -1.606 0.210 -1.759 0.002 -0.078 -0.247 RESID 38 (A): -0.352 -0.069 -0.744 0.119 -0.145 -0.724 RESID 39 (C): 1.635 -0.139 -3.017 -0.081 -0.149 0.763 RESID 40 (R): 0.806 0.107 -2.609 0.377 -0.136 -0.106 RESID 41 (E): 0.477 0.149 -7.350 -0.663 -0.047 -0.343 RESID 42 (E): 1.933 0.206 -5.512 -1.098 -1.301 -0.204 RESID 43 (F): -0.339 0.027 -2.514 -0.286 0.705 -0.069 RESID 44 (H): -2.039 0.044 -3.127 -0.777 -0.599 -0.419 RESID 45 (R): 1.089 -0.199 -2.178 0.131 0.035 -0.070 RESID 46 (R): -3.204 -0.112 -2.953 -0.763 -0.208 -0.484 RESID 47 (L): 1.445 -0.083 ----- 1.959 -0.028 -0.505 RESID 48 (K): -1.407 -0.021 -2.841 -1.924 -0.801 -0.269 RESID 49 (V): 2.937 0.091 -3.501 -1.482 0.453 -0.897 RESID 50 (Y): 2.539 0.170 ----- -2.487 -0.187 -0.153 RESID 51 (H): 2.498 -0.304 -2.525 -1.096 -1.204 0.305 RESID 52 (A): 1.154 -0.311 -3.153 1.595 -0.172 -0.497 RESID 53 (W): -0.429 0.064 -3.150 0.181 1.457 -0.450 RESID 54 (K): 2.948 0.854 ----- -0.753 -0.119 0.939 RESID 55 (S): 0.060 0.276 3.202 0.589 0.853 -0.336 RESID 56 (K): 2.841 0.439 -0.831 -1.400 1.487 -0.294 RESID 57 (N): -1.710 -0.122 0.808 -0.052 -0.207 -0.354 RESID 58 (K): -0.598 -0.222 -0.524 -0.328 -0.590 -0.403 RESID 59 (K): 2.673 -0.147 -2.750 0.155 0.332 0.421 DATA CS_STAT_INFO N RMS: 2.279 ppm Count: 50 Average Difference: -0.504 +/- 2.246 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 50 Average Difference: 0.065 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 2.822 ppm Count: 47 Average Difference: 2.316 +/- 1.630 ppm DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 50 Average Difference: 0.063 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 1.048 ppm Count: 50 Average Difference: 0.155 +/- 1.047 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 50 Average Difference: 0.066 +/- 0.539 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.478 114.478 115.552 -1.074 RESID 10 (T): HA 4.249 4.249 4.500 -0.251 RESID 10 (T): C 171.741 171.741 174.443 -2.702 RESID 10 (T): CA 62.036 62.036 61.626 0.410 RESID 10 (T): CB 69.784 69.784 69.520 0.264 RESID 10 (T): H 8.118 8.118 7.947 0.171 RESID 11 (K): N 124.759 124.759 123.131 1.628 RESID 11 (K): HA 4.171 4.171 4.636 -0.465 RESID 11 (K): C 172.964 172.964 176.215 -3.251 RESID 11 (K): CA 56.185 56.185 55.650 0.535 RESID 11 (K): CB 32.819 32.819 34.093 -1.274 RESID 11 (K): H 8.442 8.442 8.384 0.058 RESID 12 (K): N 123.320 123.320 119.118 4.202 RESID 12 (K): HA 4.116 4.116 4.411 -0.295 RESID 12 (K): C 173.147 173.147 176.059 -2.912 RESID 12 (K): CA 56.308 56.308 56.541 -0.233 RESID 12 (K): CB 33.205 33.205 33.852 -0.647 RESID 12 (K): H 8.239 8.239 8.448 -0.209 RESID 13 (Y): N 119.413 119.413 119.943 -0.530 RESID 13 (Y): HA 4.412 4.412 4.711 -0.299 RESID 13 (Y): C 172.016 172.016 174.857 -2.841 RESID 13 (Y): CA 57.378 57.378 57.369 0.009 RESID 13 (Y): CB 39.946 39.946 40.034 -0.088 RESID 13 (Y): H 8.286 8.286 7.985 0.301 RESID 14 (D): N 120.647 120.647 123.009 -2.362 RESID 14 (D): HA 4.687 4.687 4.847 -0.160 RESID 14 (D): C 173.276 173.276 175.016 -1.740 RESID 14 (D): CA 52.636 52.636 54.349 -1.713 RESID 14 (D): CB 40.205 40.205 42.226 -2.021 RESID 14 (D): H 8.611 8.611 8.523 0.088 RESID 15 (L): N 126.198 126.198 126.089 0.109 RESID 15 (L): HA 3.733 3.733 4.707 -0.974 RESID 15 (L): C 175.592 175.592 177.291 -1.699 RESID 15 (L): CA 53.375 53.375 54.068 -0.693 RESID 15 (L): CB 39.946 39.946 41.428 -1.482 RESID 15 (L): H 8.877 8.877 8.453 0.424 RESID 16 (S): N 116.464 116.464 117.692 -1.228 RESID 16 (S): HA 4.142 4.142 4.052 0.090 RESID 16 (S): C 173.247 173.247 174.089 -0.842 RESID 16 (S): CA 61.699 61.699 61.313 0.386 RESID 16 (S): CB 62.708 62.708 63.437 -0.729 RESID 16 (S): H 8.132 8.132 8.220 -0.088 RESID 17 (K): N 118.179 118.179 119.063 -0.884 RESID 17 (K): HA 4.501 4.501 4.598 -0.097 RESID 17 (K): C 175.079 175.079 175.176 -0.097 RESID 17 (K): CA 55.194 55.194 56.028 -0.834 RESID 17 (K): CB 32.053 32.053 33.868 -1.815 RESID 17 (K): H 8.496 8.496 7.982 0.514 RESID 18 (W): N 121.857 121.857 124.489 -2.632 RESID 18 (W): HA 4.592 4.592 5.025 -0.433 RESID 18 (W): C 174.862 174.862 174.860 0.002 RESID 18 (W): CA 58.185 58.185 55.682 2.503 RESID 18 (W): CB 28.632 28.632 32.039 -3.407 RESID 18 (W): H 7.830 7.830 8.723 -0.893 RESID 19 (K): N 123.014 123.014 121.034 1.980 RESID 19 (K): HA 4.545 4.545 4.727 -0.182 RESID 19 (K): C 175.094 175.094 177.539 -2.445 RESID 19 (K): CA 55.269 55.269 54.296 0.973 RESID 19 (K): CB 33.091 33.091 33.688 -0.597 RESID 19 (K): H 9.533 9.533 8.391 1.142 RESID 20 (Y): N 124.553 124.553 120.263 4.290 RESID 20 (Y): HA 4.015 4.015 4.213 -0.198 RESID 20 (Y): C 174.531 174.531 177.177 -2.646 RESID 20 (Y): CA 63.137 63.137 61.332 1.805 RESID 20 (Y): CB 38.114 38.114 36.987 1.127 RESID 20 (Y): H 9.400 9.400 8.807 0.593 RESID 21 (A): N 117.974 117.974 122.856 -4.882 RESID 21 (A): HA 3.817 3.817 3.817 -0.000 RESID 21 (A): C 176.314 176.314 179.140 -2.826 RESID 21 (A): CA 55.352 55.352 55.113 0.239 RESID 21 (A): CB 18.607 18.607 17.019 1.588 RESID 21 (A): H 8.991 8.991 7.233 1.758 RESID 22 (E): N 115.300 115.300 118.835 -3.535 RESID 22 (E): HA 4.107 4.107 3.956 0.151 RESID 22 (E): C 177.380 177.380 179.102 -1.722 RESID 22 (E): CA 58.430 58.430 58.791 -0.361 RESID 22 (E): CB 29.870 29.870 28.689 1.181 RESID 22 (E): H 6.842 6.842 8.405 -1.562 RESID 23 (L): N 122.086 122.086 122.079 0.007 RESID 23 (L): HA 4.166 4.166 4.249 -0.083 RESID 23 (L): C 174.830 174.830 179.284 -4.454 RESID 23 (L): CA 58.643 58.643 58.433 0.210 RESID 23 (L): CB 43.111 43.111 42.069 1.042 RESID 23 (L): H 7.906 7.906 8.403 -0.497 RESID 24 (R): N 117.974 117.974 119.193 -1.219 RESID 24 (R): HA 3.659 3.659 3.922 -0.263 RESID 24 (R): C 175.240 175.240 178.306 -3.066 RESID 24 (R): CA 59.031 59.031 59.946 -0.915 RESID 24 (R): CB 29.834 29.834 30.124 -0.290 RESID 24 (R): H 8.220 8.220 8.203 0.017 RESID 25 (D): N 118.179 118.179 118.562 -0.383 RESID 25 (D): HA 4.386 4.386 4.392 -0.006 RESID 25 (D): C 176.554 176.554 178.518 -1.964 RESID 25 (D): CA 57.287 57.287 57.718 -0.431 RESID 25 (D): CB 40.042 40.042 40.914 -0.872 RESID 25 (D): H 8.482 8.482 8.270 0.212 RESID 26 (T): N 118.385 118.385 116.196 2.189 RESID 26 (T): HA 3.900 3.900 4.108 -0.208 RESID 26 (T): C 173.365 173.365 177.143 -3.778 RESID 26 (T): CA 67.774 67.774 66.786 0.988 RESID 26 (T): CB 67.779 67.779 68.758 -0.979 RESID 26 (T): H 7.930 7.930 8.508 -0.578 RESID 27 (I): N 122.497 122.497 119.981 2.516 RESID 27 (I): HA 3.645 3.645 3.892 -0.247 RESID 27 (I): C 174.485 174.485 176.092 -1.607 RESID 27 (I): CA 64.618 64.618 63.569 1.048 RESID 27 (I): CB 37.652 37.652 37.999 -0.347 RESID 27 (I): H 8.145 8.145 8.029 0.116 RESID 28 (N): N 115.095 115.095 115.515 -0.420 RESID 28 (N): HA 4.622 4.622 4.743 -0.121 RESID 28 (N): C 173.902 173.902 176.140 -2.238 RESID 28 (N): CA 54.429 54.429 54.098 0.331 RESID 28 (N): CB 39.169 39.169 39.733 -0.564 RESID 28 (N): H 7.700 7.700 8.096 -0.396 RESID 29 (T): N 107.692 107.692 109.559 -1.867 RESID 29 (T): HA 4.606 4.606 4.567 0.039 RESID 29 (T): C 172.290 172.290 175.356 -3.066 RESID 29 (T): CA 62.629 62.629 62.239 0.390 RESID 29 (T): CB 72.232 72.232 70.192 2.040 RESID 29 (T): H 7.592 7.592 8.226 -0.634 RESID 30 (S): N 117.670 117.670 117.997 -0.327 RESID 30 (S): HA 4.298 4.298 4.657 -0.359 RESID 30 (S): C 172.473 172.473 172.889 -0.416 RESID 30 (S): CA 59.633 59.633 58.411 1.222 RESID 30 (S): CB 64.278 64.278 64.770 -0.492 RESID 30 (S): H 8.701 8.701 8.301 0.400 RESID 31 (C): N 121.263 121.263 119.592 1.671 RESID 31 (C): HA 4.781 4.781 4.647 0.134 RESID 31 (C): C 170.861 170.861 172.366 -1.505 RESID 31 (C): CA 57.405 57.405 59.066 -1.661 RESID 31 (C): CB 28.303 28.303 29.003 -0.700 RESID 31 (C): H 8.719 8.719 8.475 0.244 RESID 32 (D): N 124.542 124.542 126.969 -2.427 RESID 32 (D): HA 4.622 4.622 4.712 -0.090 RESID 32 (D): C 172.541 172.541 176.468 -3.927 RESID 32 (D): CA 53.154 53.154 54.072 -0.918 RESID 32 (D): CB 41.241 41.241 42.995 -1.754 RESID 32 (D): H 8.551 8.551 8.302 0.249 RESID 33 (I): N 125.170 125.170 121.913 3.257 RESID 33 (I): HA 3.694 3.694 3.553 0.141 RESID 33 (I): C 175.743 175.743 176.923 -1.180 RESID 33 (I): CA 64.736 64.736 64.150 0.586 RESID 33 (I): CB 37.815 37.815 37.775 0.040 RESID 33 (I): H 8.464 8.464 8.603 -0.139 RESID 34 (E): N 121.058 121.058 119.213 1.845 RESID 34 (E): HA 4.142 4.142 3.772 0.370 RESID 34 (E): C 176.406 176.406 178.323 -1.917 RESID 34 (E): CA 59.111 59.111 58.595 0.516 RESID 34 (E): CB 29.722 29.722 28.651 1.071 RESID 34 (E): H 8.186 8.186 7.811 0.375 RESID 35 (L): N 124.965 124.965 121.223 3.742 RESID 35 (L): HA 3.635 3.635 3.956 -0.321 RESID 35 (L): C 176.399 176.399 178.920 -2.521 RESID 35 (L): CA 57.029 57.029 57.445 -0.416 RESID 35 (L): CB 40.982 40.982 41.201 -0.219 RESID 35 (L): H 7.849 7.849 7.869 -0.020 RESID 36 (L): N 120.453 120.453 117.902 2.551 RESID 36 (L): HA 3.679 3.679 3.770 -0.091 RESID 36 (L): C 176.280 176.280 178.854 -2.574 RESID 36 (L): CA 58.735 58.735 58.007 0.728 RESID 36 (L): CB 42.469 42.469 40.706 1.763 RESID 36 (L): H 8.867 8.867 8.658 0.209 RESID 37 (A): N 120.030 120.030 121.713 -1.683 RESID 37 (A): HA 4.008 4.008 3.784 0.224 RESID 37 (A): C 177.606 177.606 179.371 -1.765 RESID 37 (A): CA 55.101 55.101 55.094 0.007 RESID 37 (A): CB 17.641 17.641 17.719 -0.078 RESID 37 (A): H 7.624 7.624 7.895 -0.271 RESID 38 (A): N 121.675 121.675 120.499 1.176 RESID 38 (A): HA 4.110 4.110 3.857 0.253 RESID 38 (A): C 178.452 178.452 178.692 -0.240 RESID 38 (A): CA 54.829 54.829 54.983 -0.154 RESID 38 (A): CB 18.008 18.008 18.155 -0.147 RESID 38 (A): H 7.681 7.681 8.379 -0.698 RESID 39 (C): N 119.413 119.413 118.138 1.275 RESID 39 (C): HA 3.745 3.745 3.958 -0.213 RESID 39 (C): C 173.860 173.860 177.022 -3.162 RESID 39 (C): CA 63.819 63.819 61.892 1.927 RESID 39 (C): CB 27.310 27.310 26.466 0.844 RESID 39 (C): H 8.806 8.806 7.964 0.842 RESID 40 (R): N 119.824 119.824 119.422 0.402 RESID 40 (R): HA 3.919 3.919 3.875 0.044 RESID 40 (R): C 176.108 176.108 178.953 -2.845 RESID 40 (R): CA 60.532 60.532 60.227 0.305 RESID 40 (R): CB 29.846 29.846 29.894 -0.048 RESID 40 (R): H 8.382 8.382 8.563 -0.181 RESID 41 (E): N 119.618 119.618 118.592 1.026 RESID 41 (E): HA 4.087 4.087 3.997 0.090 RESID 41 (E): C 171.786 171.786 179.217 -7.431 RESID 41 (E): CA 59.200 59.200 59.455 -0.255 RESID 41 (E): CB 29.277 29.277 29.024 0.253 RESID 41 (E): H 7.949 7.949 8.216 -0.267 RESID 42 (E): N 121.469 121.469 119.645 1.824 RESID 42 (E): HA 4.310 4.310 4.146 0.164 RESID 42 (E): C 173.408 173.408 179.255 -5.847 RESID 42 (E): CA 58.259 58.259 59.218 -0.959 RESID 42 (E): CB 28.142 28.142 29.363 -1.221 RESID 42 (E): H 7.980 7.980 8.106 -0.126 RESID 43 (F): N 119.824 119.824 120.546 -0.722 RESID 43 (F): HA 4.114 4.114 4.064 0.050 RESID 43 (F): C 175.299 175.299 177.947 -2.648 RESID 43 (F): CA 61.663 61.663 61.740 -0.077 RESID 43 (F): CB 39.207 39.207 38.489 0.718 RESID 43 (F): H 8.717 8.717 8.738 -0.021 RESID 44 (H): N 116.534 116.534 117.669 -1.135 RESID 44 (H): HA 4.281 4.281 4.173 0.108 RESID 44 (H): C 174.771 174.771 177.975 -3.204 RESID 44 (H): CA 59.537 59.537 60.600 -1.063 RESID 44 (H): CB 29.502 29.502 29.763 -0.261 RESID 44 (H): H 8.105 8.105 8.642 -0.537 RESID 45 (R): N 120.875 120.875 120.043 0.832 RESID 45 (R): HA 3.923 3.923 4.003 -0.080 RESID 45 (R): C 176.310 176.310 178.668 -2.358 RESID 45 (R): CA 59.766 59.766 59.774 -0.008 RESID 45 (R): CB 30.279 30.279 30.249 0.030 RESID 45 (R): H 8.278 8.278 8.504 -0.226 RESID 46 (R): N 116.740 116.740 118.637 -1.897 RESID 46 (R): HA 3.959 3.959 4.088 -0.129 RESID 46 (R): C 176.046 176.046 179.095 -3.049 RESID 46 (R): CA 58.834 58.834 58.879 -0.045 RESID 46 (R): CB 29.858 29.858 29.820 0.038 RESID 46 (R): H 8.068 8.068 8.689 -0.621 RESID 47 (L): N 120.441 120.441 121.476 -1.035 RESID 47 (L): HA 3.931 3.931 4.017 -0.086 RESID 47 (L): CA 59.766 59.766 57.705 2.061 RESID 47 (L): CB 41.625 41.625 41.744 -0.119 RESID 47 (L): H 7.868 7.868 8.640 -0.772 RESID 48 (K): N 119.413 119.413 119.862 -0.449 RESID 48 (K): HA 4.079 4.079 3.899 0.180 RESID 48 (K): C 176.354 176.354 178.944 -2.590 RESID 48 (K): CA 58.157 58.157 59.414 -1.257 RESID 48 (K): CB 32.064 32.064 32.206 -0.142 RESID 48 (K): H 7.784 7.784 8.213 -0.429 RESID 49 (V): N 119.618 119.618 117.701 1.917 RESID 49 (V): HA 3.828 3.828 3.701 0.127 RESID 49 (V): C 174.195 174.195 177.645 -3.450 RESID 49 (V): CA 64.919 64.919 66.634 -1.715 RESID 49 (V): CB 32.309 32.309 30.985 1.324 RESID 49 (V): H 7.767 7.767 8.136 -0.369 RESID 50 (Y): N 122.497 122.497 121.459 1.038 RESID 50 (Y): HA 4.164 4.164 4.332 -0.168 RESID 50 (Y): CA 59.302 59.302 61.332 -2.030 RESID 50 (Y): CB 38.286 38.286 38.359 -0.073 RESID 50 (Y): H 8.142 8.142 8.180 -0.038 RESID 51 (H): N 119.002 119.002 115.688 3.314 RESID 51 (H): HA 4.220 4.220 4.184 0.036 RESID 51 (H): C 174.214 174.214 176.771 -2.557 RESID 51 (H): CA 57.428 57.428 57.472 -0.044 RESID 51 (H): CB 30.099 30.099 30.555 -0.456 RESID 51 (H): H 8.427 8.427 7.905 0.522 RESID 52 (A): N 123.731 123.731 122.716 1.015 RESID 52 (A): HA 4.141 4.141 3.972 0.169 RESID 52 (A): C 176.134 176.134 178.943 -2.809 RESID 52 (A): CA 54.098 54.098 54.911 -0.813 RESID 52 (A): CB 18.195 18.195 17.889 0.306 RESID 52 (A): H 8.072 8.072 8.051 0.021 RESID 53 (W): N 120.614 120.614 116.554 4.060 RESID 53 (W): HA 4.349 4.349 4.330 0.019 RESID 53 (W): C 173.394 173.394 177.158 -3.764 RESID 53 (W): CA 58.776 58.776 59.416 -0.640 RESID 53 (W): CB 28.661 28.661 29.074 -0.413 RESID 53 (W): H 8.045 8.045 7.943 0.102 RESID 54 (K): N 121.675 121.675 117.679 3.996 RESID 54 (K): HA 4.179 4.179 4.113 0.066 RESID 54 (K): CA 56.089 56.089 57.927 -1.838 RESID 54 (K): CB 32.064 32.064 32.546 -0.482 RESID 54 (K): H 8.230 8.230 7.603 0.627 RESID 55 (S): N 114.683 114.683 114.343 0.340 RESID 55 (S): HA 4.163 4.163 4.228 -0.065 RESID 55 (S): C 177.387 177.387 174.563 2.824 RESID 55 (S): CA 59.440 59.440 60.237 -0.797 RESID 55 (S): CB 63.319 63.319 62.739 0.580 RESID 55 (S): H 7.920 7.920 7.833 0.087 RESID 56 (K): N 122.086 122.086 120.481 1.605 RESID 56 (K): HA 4.161 4.161 4.309 -0.148 RESID 56 (K): C 174.830 174.830 174.627 0.203 RESID 56 (K): CA 57.069 57.069 57.097 -0.028 RESID 56 (K): CB 32.787 32.787 33.152 -0.365 RESID 56 (K): H 7.907 7.907 8.432 -0.525 RESID 57 (N): N 118.385 118.385 116.865 1.520 RESID 57 (N): HA 4.527 4.527 4.950 -0.423 RESID 57 (N): C 175.845 175.845 174.046 1.799 RESID 57 (N): CA 53.348 53.348 52.868 0.480 RESID 57 (N): CB 38.842 38.842 39.981 -1.139 RESID 57 (N): H 8.019 8.019 7.803 0.216 RESID 58 (K): N 121.675 121.675 120.863 0.812 RESID 58 (K): HA 4.195 4.195 3.984 0.211 RESID 58 (K): C 175.343 175.343 175.141 0.202 RESID 58 (K): CA 56.489 56.489 56.704 -0.215 RESID 58 (K): CB 32.711 32.711 31.505 1.206 RESID 58 (K): H 8.039 8.039 8.488 -0.449 RESID 59 (K): N 123.434 123.434 120.422 3.012 RESID 59 (K): HA 4.225 4.225 4.191 0.034 RESID 59 (K): C 172.827 172.827 176.932 -4.105 RESID 59 (K): CA 56.213 56.213 56.817 -0.604 RESID 59 (K): CB 32.913 32.913 31.608 1.304 RESID 59 (K): H 8.348 8.348 8.249 0.099 N HA C CA CB H RESID 11 (K): 1.628 -0.465 -3.251 0.535 -1.274 0.058 RESID 12 (K): 4.202 -0.295 -2.912 -0.233 -0.647 -0.209 RESID 13 (Y): -0.530 -0.299 -2.841 0.009 -0.088 0.301 RESID 14 (D): -2.362 -0.160 -1.740 -1.713 -2.021 0.088 RESID 15 (L): 0.109 -0.974 -1.699 -0.693 -1.482 0.424 RESID 16 (S): -1.228 0.090 -0.842 0.386 -0.729 -0.088 RESID 17 (K): -0.884 -0.097 -0.097 -0.834 -1.815 0.514 RESID 18 (W): -2.632 -0.433 0.002 2.503 -3.407 -0.893 RESID 19 (K): 1.980 -0.182 -2.445 0.973 -0.597 1.142 RESID 20 (Y): 4.290 -0.198 -2.646 1.805 1.127 0.593 RESID 21 (A): -4.882 -0.000 -2.826 0.239 1.588 1.758 RESID 22 (E): -3.535 0.151 -1.722 -0.361 1.181 -1.562 RESID 23 (L): 0.007 -0.083 -4.454 0.210 1.042 -0.497 RESID 24 (R): -1.219 -0.263 -3.066 -0.915 -0.290 0.017 RESID 25 (D): -0.383 -0.006 -1.964 -0.431 -0.872 0.212 RESID 26 (T): 2.189 -0.208 -3.778 0.988 -0.979 -0.578 RESID 27 (I): 2.516 -0.247 -1.607 1.048 -0.347 0.116 RESID 28 (N): -0.420 -0.121 -2.238 0.331 -0.564 -0.396 RESID 29 (T): -1.867 0.039 -3.066 0.390 2.040 -0.634 RESID 30 (S): -0.327 -0.359 -0.416 1.222 -0.492 0.400 RESID 31 (C): 1.671 0.134 -1.505 -1.661 -0.700 0.244 RESID 32 (D): -2.427 -0.090 -3.927 -0.918 -1.754 0.249 RESID 33 (I): 3.257 0.141 -1.180 0.586 0.040 -0.139 RESID 34 (E): 1.845 0.370 -1.917 0.516 1.071 0.375 RESID 35 (L): 3.742 -0.321 -2.521 -0.416 -0.219 -0.020 RESID 36 (L): 2.551 -0.091 -2.574 0.728 1.763 0.209 RESID 37 (A): -1.683 0.224 -1.765 0.007 -0.078 -0.271 RESID 38 (A): 1.176 0.253 -0.240 -0.154 -0.147 -0.698 RESID 39 (C): 1.275 -0.213 -3.162 1.927 0.844 0.842 RESID 40 (R): 0.402 0.044 -2.845 0.305 -0.048 -0.181 RESID 41 (E): 1.026 0.090 -7.431 -0.255 0.253 -0.267 RESID 42 (E): 1.824 0.164 -5.847 -0.959 -1.221 -0.126 RESID 43 (F): -0.722 0.050 -2.648 -0.077 0.718 -0.021 RESID 44 (H): -1.135 0.108 -3.204 -1.063 -0.261 -0.537 RESID 45 (R): 0.832 -0.080 -2.358 -0.008 0.030 -0.226 RESID 46 (R): -1.897 -0.129 -3.049 -0.045 0.038 -0.621 RESID 47 (L): -1.035 -0.086 ----- 2.061 -0.119 -0.772 RESID 48 (K): -0.449 0.180 -2.590 -1.257 -0.142 -0.429 RESID 49 (V): 1.917 0.127 -3.450 -1.715 1.324 -0.369 RESID 50 (Y): 1.038 -0.168 ----- -2.030 -0.073 -0.038 RESID 51 (H): 3.314 0.036 -2.557 -0.044 -0.456 0.522 RESID 52 (A): 1.015 0.169 -2.809 -0.813 0.306 0.021 RESID 53 (W): 4.060 0.019 -3.764 -0.640 -0.413 0.102 RESID 54 (K): 3.996 0.066 ----- -1.838 -0.482 0.627 RESID 55 (S): 0.340 -0.065 2.824 -0.797 0.580 0.087 RESID 56 (K): 1.605 -0.148 0.203 -0.028 -0.365 -0.525 RESID 57 (N): 1.520 -0.423 1.799 0.480 -1.139 0.216 RESID 58 (K): 0.812 0.211 0.202 -0.215 1.206 -0.449 RESID 59 (K): 3.012 0.034 -4.105 -0.604 1.304 0.099 DATA CS_STAT_INFO N RMS: 2.175 ppm Count: 50 Average Difference: -0.569 +/- 2.121 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 50 Average Difference: 0.075 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 2.856 ppm Count: 47 Average Difference: 2.271 +/- 1.751 ppm DATA CS_STAT_INFO CA RMS: 0.998 ppm Count: 50 Average Difference: 0.061 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 1.052 ppm Count: 50 Average Difference: 0.130 +/- 1.054 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 50 Average Difference: 0.023 +/- 0.544 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.478 114.478 114.079 0.399 RESID 10 (T): HA 4.249 4.249 4.376 -0.127 RESID 10 (T): C 171.741 171.741 174.795 -3.054 RESID 10 (T): CA 62.036 62.036 61.089 0.947 RESID 10 (T): CB 69.784 69.784 70.093 -0.309 RESID 10 (T): H 8.118 8.118 7.952 0.166 RESID 11 (K): N 124.759 124.759 122.392 2.367 RESID 11 (K): HA 4.171 4.171 4.089 0.082 RESID 11 (K): C 172.964 172.964 177.045 -4.081 RESID 11 (K): CA 56.185 56.185 56.808 -0.623 RESID 11 (K): CB 32.819 32.819 31.559 1.260 RESID 11 (K): H 8.442 8.442 8.404 0.038 RESID 12 (K): N 123.320 123.320 123.064 0.256 RESID 12 (K): HA 4.116 4.116 4.000 0.116 RESID 12 (K): C 173.147 173.147 176.812 -3.665 RESID 12 (K): CA 56.308 56.308 58.705 -2.397 RESID 12 (K): CB 33.205 33.205 32.904 0.301 RESID 12 (K): H 8.239 8.239 8.211 0.028 RESID 13 (Y): N 119.413 119.413 116.141 3.272 RESID 13 (Y): HA 4.412 4.412 4.633 -0.221 RESID 13 (Y): C 172.016 172.016 175.104 -3.088 RESID 13 (Y): CA 57.378 57.378 57.836 -0.458 RESID 13 (Y): CB 39.946 39.946 41.204 -1.258 RESID 13 (Y): H 8.286 8.286 8.000 0.286 RESID 14 (D): N 120.647 120.647 122.236 -1.589 RESID 14 (D): HA 4.687 4.687 4.860 -0.173 RESID 14 (D): C 173.276 173.276 175.268 -1.992 RESID 14 (D): CA 52.636 52.636 54.670 -2.034 RESID 14 (D): CB 40.205 40.205 42.200 -1.995 RESID 14 (D): H 8.611 8.611 8.485 0.126 RESID 15 (L): N 126.198 126.198 125.953 0.245 RESID 15 (L): HA 3.733 3.733 4.692 -0.959 RESID 15 (L): C 175.592 175.592 177.184 -1.592 RESID 15 (L): CA 53.375 53.375 54.071 -0.696 RESID 15 (L): CB 39.946 39.946 41.008 -1.062 RESID 15 (L): H 8.877 8.877 8.404 0.473 RESID 16 (S): N 116.464 116.464 117.625 -1.161 RESID 16 (S): HA 4.142 4.142 4.159 -0.017 RESID 16 (S): C 173.247 173.247 174.459 -1.212 RESID 16 (S): CA 61.699 61.699 60.688 1.011 RESID 16 (S): CB 62.708 62.708 63.475 -0.767 RESID 16 (S): H 8.132 8.132 8.435 -0.303 RESID 17 (K): N 118.179 118.179 119.705 -1.526 RESID 17 (K): HA 4.501 4.501 4.482 0.019 RESID 17 (K): C 175.079 175.079 175.116 -0.037 RESID 17 (K): CA 55.194 55.194 56.212 -1.018 RESID 17 (K): CB 32.053 32.053 34.054 -2.001 RESID 17 (K): H 8.496 8.496 7.888 0.608 RESID 18 (W): N 121.857 121.857 125.377 -3.520 RESID 18 (W): HA 4.592 4.592 4.827 -0.235 RESID 18 (W): C 174.862 174.862 174.646 0.216 RESID 18 (W): CA 58.185 58.185 55.961 2.224 RESID 18 (W): CB 28.632 28.632 31.970 -3.338 RESID 18 (W): H 7.830 7.830 8.642 -0.812 RESID 19 (K): N 123.014 123.014 119.924 3.090 RESID 19 (K): HA 4.545 4.545 4.449 0.096 RESID 19 (K): C 175.094 175.094 177.990 -2.896 RESID 19 (K): CA 55.269 55.269 54.771 0.498 RESID 19 (K): CB 33.091 33.091 33.679 -0.589 RESID 19 (K): H 9.533 9.533 8.457 1.076 RESID 20 (Y): N 124.553 124.553 119.631 4.922 RESID 20 (Y): HA 4.015 4.015 4.313 -0.298 RESID 20 (Y): C 174.531 174.531 177.482 -2.951 RESID 20 (Y): CA 63.137 63.137 61.136 2.002 RESID 20 (Y): CB 38.114 38.114 36.871 1.243 RESID 20 (Y): H 9.400 9.400 8.250 1.150 RESID 21 (A): N 117.974 117.974 123.377 -5.403 RESID 21 (A): HA 3.817 3.817 4.145 -0.328 RESID 21 (A): C 176.314 176.314 179.301 -2.987 RESID 21 (A): CA 55.352 55.352 55.434 -0.082 RESID 21 (A): CB 18.607 18.607 17.387 1.220 RESID 21 (A): H 8.991 8.991 7.679 1.312 RESID 22 (E): N 115.300 115.300 118.894 -3.594 RESID 22 (E): HA 4.107 4.107 3.979 0.128 RESID 22 (E): C 177.380 177.380 179.080 -1.700 RESID 22 (E): CA 58.430 58.430 58.821 -0.391 RESID 22 (E): CB 29.870 29.870 28.704 1.166 RESID 22 (E): H 6.842 6.842 8.439 -1.597 RESID 23 (L): N 122.086 122.086 122.068 0.018 RESID 23 (L): HA 4.166 4.166 4.213 -0.047 RESID 23 (L): C 174.830 174.830 179.242 -4.412 RESID 23 (L): CA 58.643 58.643 58.434 0.210 RESID 23 (L): CB 43.111 43.111 42.084 1.027 RESID 23 (L): H 7.906 7.906 8.403 -0.497 RESID 24 (R): N 117.974 117.974 118.974 -1.000 RESID 24 (R): HA 3.659 3.659 3.824 -0.165 RESID 24 (R): C 175.240 175.240 178.377 -3.137 RESID 24 (R): CA 59.031 59.031 59.952 -0.921 RESID 24 (R): CB 29.834 29.834 30.146 -0.312 RESID 24 (R): H 8.220 8.220 8.258 -0.038 RESID 25 (D): N 118.179 118.179 118.151 0.028 RESID 25 (D): HA 4.386 4.386 4.397 -0.011 RESID 25 (D): C 176.554 176.554 178.692 -2.138 RESID 25 (D): CA 57.287 57.287 57.570 -0.283 RESID 25 (D): CB 40.042 40.042 40.733 -0.692 RESID 25 (D): H 8.482 8.482 8.329 0.153 RESID 26 (T): N 118.385 118.385 116.187 2.198 RESID 26 (T): HA 3.900 3.900 4.071 -0.171 RESID 26 (T): C 173.365 173.365 177.093 -3.728 RESID 26 (T): CA 67.774 67.774 66.833 0.941 RESID 26 (T): CB 67.779 67.779 68.876 -1.097 RESID 26 (T): H 7.930 7.930 8.524 -0.594 RESID 27 (I): N 122.497 122.497 120.150 2.347 RESID 27 (I): HA 3.645 3.645 3.847 -0.202 RESID 27 (I): C 174.485 174.485 175.698 -1.213 RESID 27 (I): CA 64.618 64.618 63.707 0.911 RESID 27 (I): CB 37.652 37.652 37.961 -0.309 RESID 27 (I): H 8.145 8.145 8.011 0.134 RESID 28 (N): N 115.095 115.095 115.169 -0.074 RESID 28 (N): HA 4.622 4.622 4.707 -0.085 RESID 28 (N): C 173.902 173.902 176.249 -2.347 RESID 28 (N): CA 54.429 54.429 54.023 0.406 RESID 28 (N): CB 39.169 39.169 39.664 -0.495 RESID 28 (N): H 7.700 7.700 8.009 -0.309 RESID 29 (T): N 107.692 107.692 110.099 -2.407 RESID 29 (T): HA 4.606 4.606 4.529 0.077 RESID 29 (T): C 172.290 172.290 175.346 -3.056 RESID 29 (T): CA 62.629 62.629 62.417 0.212 RESID 29 (T): CB 72.232 72.232 70.279 1.953 RESID 29 (T): H 7.592 7.592 8.207 -0.615 RESID 30 (S): N 117.670 117.670 118.776 -1.106 RESID 30 (S): HA 4.298 4.298 4.657 -0.359 RESID 30 (S): C 172.473 172.473 172.965 -0.492 RESID 30 (S): CA 59.633 59.633 59.194 0.439 RESID 30 (S): CB 64.278 64.278 64.678 -0.400 RESID 30 (S): H 8.701 8.701 8.152 0.549 RESID 31 (C): N 121.263 121.263 119.348 1.915 RESID 31 (C): HA 4.781 4.781 4.628 0.153 RESID 31 (C): C 170.861 170.861 172.411 -1.550 RESID 31 (C): CA 57.405 57.405 59.175 -1.770 RESID 31 (C): CB 28.303 28.303 29.432 -1.129 RESID 31 (C): H 8.719 8.719 8.423 0.296 RESID 32 (D): N 124.542 124.542 127.139 -2.597 RESID 32 (D): HA 4.622 4.622 4.763 -0.141 RESID 32 (D): C 172.541 172.541 176.388 -3.847 RESID 32 (D): CA 53.154 53.154 53.975 -0.821 RESID 32 (D): CB 41.241 41.241 42.975 -1.734 RESID 32 (D): H 8.551 8.551 8.313 0.238 RESID 33 (I): N 125.170 125.170 121.737 3.433 RESID 33 (I): HA 3.694 3.694 3.567 0.127 RESID 33 (I): C 175.743 175.743 176.909 -1.166 RESID 33 (I): CA 64.736 64.736 64.293 0.443 RESID 33 (I): CB 37.815 37.815 37.793 0.022 RESID 33 (I): H 8.464 8.464 8.590 -0.126 RESID 34 (E): N 121.058 121.058 119.291 1.767 RESID 34 (E): HA 4.142 4.142 3.786 0.356 RESID 34 (E): C 176.406 176.406 178.308 -1.902 RESID 34 (E): CA 59.111 59.111 58.568 0.543 RESID 34 (E): CB 29.722 29.722 28.664 1.058 RESID 34 (E): H 8.186 8.186 7.858 0.328 RESID 35 (L): N 124.965 124.965 121.246 3.719 RESID 35 (L): HA 3.635 3.635 3.970 -0.335 RESID 35 (L): C 176.399 176.399 178.930 -2.531 RESID 35 (L): CA 57.029 57.029 57.462 -0.433 RESID 35 (L): CB 40.982 40.982 41.205 -0.223 RESID 35 (L): H 7.849 7.849 7.882 -0.033 RESID 36 (L): N 120.453 120.453 117.979 2.474 RESID 36 (L): HA 3.679 3.679 3.789 -0.110 RESID 36 (L): C 176.280 176.280 178.904 -2.624 RESID 36 (L): CA 58.735 58.735 58.055 0.680 RESID 36 (L): CB 42.469 42.469 40.708 1.761 RESID 36 (L): H 8.867 8.867 8.598 0.269 RESID 37 (A): N 120.030 120.030 122.068 -2.038 RESID 37 (A): HA 4.008 4.008 3.792 0.216 RESID 37 (A): C 177.606 177.606 179.064 -1.458 RESID 37 (A): CA 55.101 55.101 55.071 0.030 RESID 37 (A): CB 17.641 17.641 17.788 -0.147 RESID 37 (A): H 7.624 7.624 7.881 -0.257 RESID 38 (A): N 121.675 121.675 120.867 0.808 RESID 38 (A): HA 4.110 4.110 3.858 0.252 RESID 38 (A): C 178.452 178.452 178.654 -0.202 RESID 38 (A): CA 54.829 54.829 55.135 -0.306 RESID 38 (A): CB 18.008 18.008 18.148 -0.140 RESID 38 (A): H 7.681 7.681 8.286 -0.605 RESID 39 (C): N 119.413 119.413 117.679 1.734 RESID 39 (C): HA 3.745 3.745 3.845 -0.100 RESID 39 (C): C 173.860 173.860 176.990 -3.130 RESID 39 (C): CA 63.819 63.819 63.611 0.208 RESID 39 (C): CB 27.310 27.310 27.564 -0.254 RESID 39 (C): H 8.806 8.806 8.232 0.574 RESID 40 (R): N 119.824 119.824 119.412 0.412 RESID 40 (R): HA 3.919 3.919 3.932 -0.013 RESID 40 (R): C 176.108 176.108 178.730 -2.622 RESID 40 (R): CA 60.532 60.532 60.204 0.328 RESID 40 (R): CB 29.846 29.846 30.029 -0.183 RESID 40 (R): H 8.382 8.382 8.549 -0.167 RESID 41 (E): N 119.618 119.618 118.764 0.854 RESID 41 (E): HA 4.087 4.087 4.028 0.059 RESID 41 (E): C 171.786 171.786 179.323 -7.537 RESID 41 (E): CA 59.200 59.200 59.473 -0.273 RESID 41 (E): CB 29.277 29.277 28.977 0.300 RESID 41 (E): H 7.949 7.949 8.223 -0.274 RESID 42 (E): N 121.469 121.469 119.747 1.722 RESID 42 (E): HA 4.310 4.310 4.158 0.152 RESID 42 (E): C 173.408 173.408 179.192 -5.784 RESID 42 (E): CA 58.259 58.259 59.199 -0.940 RESID 42 (E): CB 28.142 28.142 29.520 -1.378 RESID 42 (E): H 7.980 7.980 8.102 -0.122 RESID 43 (F): N 119.824 119.824 121.143 -1.319 RESID 43 (F): HA 4.114 4.114 4.224 -0.110 RESID 43 (F): C 175.299 175.299 178.195 -2.896 RESID 43 (F): CA 61.663 61.663 61.975 -0.312 RESID 43 (F): CB 39.207 39.207 38.791 0.416 RESID 43 (F): H 8.717 8.717 8.880 -0.163 RESID 44 (H): N 116.534 116.534 118.759 -2.225 RESID 44 (H): HA 4.281 4.281 4.277 0.004 RESID 44 (H): C 174.771 174.771 177.763 -2.992 RESID 44 (H): CA 59.537 59.537 60.154 -0.617 RESID 44 (H): CB 29.502 29.502 30.015 -0.513 RESID 44 (H): H 8.105 8.105 9.065 -0.960 RESID 45 (R): N 120.875 120.875 119.682 1.193 RESID 45 (R): HA 3.923 3.923 4.036 -0.113 RESID 45 (R): C 176.310 176.310 178.743 -2.433 RESID 45 (R): CA 59.766 59.766 60.042 -0.276 RESID 45 (R): CB 30.279 30.279 30.215 0.064 RESID 45 (R): H 8.278 8.278 8.319 -0.041 RESID 46 (R): N 116.740 116.740 119.398 -2.658 RESID 46 (R): HA 3.959 3.959 4.039 -0.080 RESID 46 (R): C 176.046 176.046 179.124 -3.078 RESID 46 (R): CA 58.834 58.834 59.497 -0.663 RESID 46 (R): CB 29.858 29.858 29.989 -0.131 RESID 46 (R): H 8.068 8.068 8.292 -0.224 RESID 47 (L): N 120.441 120.441 121.340 -0.899 RESID 47 (L): HA 3.931 3.931 4.000 -0.069 RESID 47 (L): CA 59.766 59.766 58.733 1.033 RESID 47 (L): CB 41.625 41.625 41.866 -0.241 RESID 47 (L): H 7.868 7.868 8.593 -0.725 RESID 48 (K): N 119.413 119.413 119.535 -0.122 RESID 48 (K): HA 4.079 4.079 4.193 -0.114 RESID 48 (K): C 176.354 176.354 179.159 -2.805 RESID 48 (K): CA 58.157 58.157 59.200 -1.042 RESID 48 (K): CB 32.064 32.064 32.252 -0.188 RESID 48 (K): H 7.784 7.784 8.334 -0.550 RESID 49 (V): N 119.618 119.618 120.340 -0.722 RESID 49 (V): HA 3.828 3.828 3.711 0.117 RESID 49 (V): C 174.195 174.195 178.045 -3.850 RESID 49 (V): CA 64.919 64.919 67.313 -2.394 RESID 49 (V): CB 32.309 32.309 31.453 0.856 RESID 49 (V): H 7.767 7.767 8.681 -0.914 RESID 50 (Y): N 122.497 122.497 120.350 2.147 RESID 50 (Y): HA 4.164 4.164 4.203 -0.039 RESID 50 (Y): CA 59.302 59.302 61.804 -2.502 RESID 50 (Y): CB 38.286 38.286 38.632 -0.346 RESID 50 (Y): H 8.142 8.142 8.697 -0.555 RESID 51 (H): N 119.002 119.002 118.190 0.812 RESID 51 (H): HA 4.220 4.220 4.247 -0.027 RESID 51 (H): C 174.214 174.214 176.793 -2.579 RESID 51 (H): CA 57.428 57.428 58.744 -1.316 RESID 51 (H): CB 30.099 30.099 30.807 -0.708 RESID 51 (H): H 8.427 8.427 8.467 -0.040 RESID 52 (A): N 123.731 123.731 122.642 1.089 RESID 52 (A): HA 4.141 4.141 3.974 0.167 RESID 52 (A): C 176.134 176.134 179.003 -2.869 RESID 52 (A): CA 54.098 54.098 53.892 0.206 RESID 52 (A): CB 18.195 18.195 18.186 0.010 RESID 52 (A): H 8.072 8.072 8.391 -0.319 RESID 53 (W): N 120.614 120.614 120.306 0.308 RESID 53 (W): HA 4.349 4.349 4.280 0.069 RESID 53 (W): C 173.394 173.394 177.097 -3.703 RESID 53 (W): CA 58.776 58.776 60.852 -2.076 RESID 53 (W): CB 28.661 28.661 28.880 -0.219 RESID 53 (W): H 8.045 8.045 8.334 -0.289 RESID 54 (K): N 121.675 121.675 117.707 3.968 RESID 54 (K): HA 4.179 4.179 3.707 0.472 RESID 54 (K): CA 56.089 56.089 58.468 -2.378 RESID 54 (K): CB 32.064 32.064 32.350 -0.286 RESID 54 (K): H 8.230 8.230 7.486 0.744 RESID 55 (S): N 114.683 114.683 114.305 0.378 RESID 55 (S): HA 4.163 4.163 4.249 -0.086 RESID 55 (S): C 177.387 177.387 175.002 2.385 RESID 55 (S): CA 59.440 59.440 59.148 0.292 RESID 55 (S): CB 63.319 63.319 62.856 0.463 RESID 55 (S): H 7.920 7.920 7.823 0.097 RESID 56 (K): N 122.086 122.086 124.891 -2.805 RESID 56 (K): HA 4.161 4.161 3.870 0.291 RESID 56 (K): C 174.830 174.830 176.914 -2.084 RESID 56 (K): CA 57.069 57.069 57.308 -0.239 RESID 56 (K): CB 32.787 32.787 32.594 0.193 RESID 56 (K): H 7.907 7.907 8.087 -0.180 RESID 57 (N): N 118.385 118.385 118.354 0.031 RESID 57 (N): HA 4.527 4.527 4.592 -0.065 RESID 57 (N): C 175.845 175.845 175.372 0.473 RESID 57 (N): CA 53.348 53.348 53.046 0.302 RESID 57 (N): CB 38.842 38.842 37.556 1.286 RESID 57 (N): H 8.019 8.019 8.082 -0.063 RESID 58 (K): N 121.675 121.675 124.501 -2.826 RESID 58 (K): HA 4.195 4.195 4.131 0.064 RESID 58 (K): C 175.343 175.343 175.796 -0.453 RESID 58 (K): CA 56.489 56.489 56.405 0.084 RESID 58 (K): CB 32.711 32.711 32.613 0.098 RESID 58 (K): H 8.039 8.039 8.109 -0.070 RESID 59 (K): N 123.434 123.434 117.375 6.059 RESID 59 (K): HA 4.225 4.225 3.882 0.343 RESID 59 (K): C 172.827 172.827 176.010 -3.183 RESID 59 (K): CA 56.213 56.213 56.513 -0.300 RESID 59 (K): CB 32.913 32.913 30.219 2.694 RESID 59 (K): H 8.348 8.348 7.910 0.438 N HA C CA CB H RESID 11 (K): 2.367 0.082 -4.081 -0.623 1.260 0.038 RESID 12 (K): 0.256 0.116 -3.665 -2.397 0.301 0.028 RESID 13 (Y): 3.272 -0.221 -3.088 -0.458 -1.258 0.286 RESID 14 (D): -1.589 -0.173 -1.992 -2.034 -1.995 0.126 RESID 15 (L): 0.245 -0.959 -1.592 -0.696 -1.062 0.473 RESID 16 (S): -1.161 -0.017 -1.212 1.011 -0.767 -0.303 RESID 17 (K): -1.526 0.019 -0.037 -1.018 -2.001 0.608 RESID 18 (W): -3.520 -0.235 0.216 2.224 -3.338 -0.812 RESID 19 (K): 3.090 0.096 -2.896 0.498 -0.589 1.076 RESID 20 (Y): 4.922 -0.298 -2.951 2.002 1.243 1.150 RESID 21 (A): -5.403 -0.328 -2.987 -0.082 1.220 1.312 RESID 22 (E): -3.594 0.128 -1.700 -0.391 1.166 -1.597 RESID 23 (L): 0.018 -0.047 -4.412 0.210 1.027 -0.497 RESID 24 (R): -1.000 -0.165 -3.137 -0.921 -0.312 -0.038 RESID 25 (D): 0.028 -0.011 -2.138 -0.283 -0.692 0.153 RESID 26 (T): 2.198 -0.171 -3.728 0.941 -1.097 -0.594 RESID 27 (I): 2.347 -0.202 -1.213 0.911 -0.309 0.134 RESID 28 (N): -0.074 -0.085 -2.347 0.406 -0.495 -0.309 RESID 29 (T): -2.407 0.077 -3.056 0.212 1.953 -0.615 RESID 30 (S): -1.106 -0.359 -0.492 0.439 -0.400 0.549 RESID 31 (C): 1.915 0.153 -1.550 -1.770 -1.129 0.296 RESID 32 (D): -2.597 -0.141 -3.847 -0.821 -1.734 0.238 RESID 33 (I): 3.433 0.127 -1.166 0.443 0.022 -0.126 RESID 34 (E): 1.767 0.356 -1.902 0.543 1.058 0.328 RESID 35 (L): 3.719 -0.335 -2.531 -0.433 -0.223 -0.033 RESID 36 (L): 2.474 -0.110 -2.624 0.680 1.761 0.269 RESID 37 (A): -2.038 0.216 -1.458 0.030 -0.147 -0.257 RESID 38 (A): 0.808 0.252 -0.202 -0.306 -0.140 -0.605 RESID 39 (C): 1.734 -0.100 -3.130 0.208 -0.254 0.574 RESID 40 (R): 0.412 -0.013 -2.622 0.328 -0.183 -0.167 RESID 41 (E): 0.854 0.059 -7.537 -0.273 0.300 -0.274 RESID 42 (E): 1.722 0.152 -5.784 -0.940 -1.378 -0.122 RESID 43 (F): -1.319 -0.110 -2.896 -0.312 0.416 -0.163 RESID 44 (H): -2.225 0.004 -2.992 -0.617 -0.513 -0.960 RESID 45 (R): 1.193 -0.113 -2.433 -0.276 0.064 -0.041 RESID 46 (R): -2.658 -0.080 -3.078 -0.663 -0.131 -0.224 RESID 47 (L): -0.899 -0.069 ----- 1.033 -0.241 -0.725 RESID 48 (K): -0.122 -0.114 -2.805 -1.042 -0.188 -0.550 RESID 49 (V): -0.722 0.117 -3.850 -2.394 0.856 -0.914 RESID 50 (Y): 2.147 -0.039 ----- -2.502 -0.346 -0.555 RESID 51 (H): 0.812 -0.027 -2.579 -1.316 -0.708 -0.040 RESID 52 (A): 1.089 0.167 -2.869 0.206 0.010 -0.319 RESID 53 (W): 0.308 0.069 -3.703 -2.076 -0.219 -0.289 RESID 54 (K): 3.968 0.472 ----- -2.378 -0.286 0.744 RESID 55 (S): 0.378 -0.086 2.385 0.292 0.463 0.097 RESID 56 (K): -2.805 0.291 -2.084 -0.239 0.193 -0.180 RESID 57 (N): 0.031 -0.065 0.473 0.302 1.286 -0.063 RESID 58 (K): -2.826 0.064 -0.453 0.084 0.098 -0.070 RESID 59 (K): 6.059 0.343 -3.183 -0.300 2.694 0.438 DATA CS_STAT_INFO N RMS: 2.358 ppm Count: 50 Average Difference: -0.287 +/- 2.364 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 50 Average Difference: 0.029 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 2.915 ppm Count: 47 Average Difference: 2.425 +/- 1.635 ppm DATA CS_STAT_INFO CA RMS: 1.093 ppm Count: 50 Average Difference: 0.272 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 1.077 ppm Count: 50 Average Difference: 0.101 +/- 1.083 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 50 Average Difference: 0.047 +/- 0.548 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.478 114.478 114.330 0.148 RESID 10 (T): HA 4.249 4.249 4.536 -0.287 RESID 10 (T): C 171.741 171.741 174.721 -2.980 RESID 10 (T): CA 62.036 62.036 61.376 0.660 RESID 10 (T): CB 69.784 69.784 70.487 -0.703 RESID 10 (T): H 8.118 8.118 7.699 0.419 RESID 11 (K): N 124.759 124.759 123.634 1.125 RESID 11 (K): HA 4.171 4.171 4.496 -0.325 RESID 11 (K): C 172.964 172.964 176.706 -3.742 RESID 11 (K): CA 56.185 56.185 56.313 -0.128 RESID 11 (K): CB 32.819 32.819 32.135 0.684 RESID 11 (K): H 8.442 8.442 8.667 -0.225 RESID 12 (K): N 123.320 123.320 123.083 0.237 RESID 12 (K): HA 4.116 4.116 4.328 -0.212 RESID 12 (K): C 173.147 173.147 176.615 -3.468 RESID 12 (K): CA 56.308 56.308 57.404 -1.096 RESID 12 (K): CB 33.205 33.205 33.056 0.149 RESID 12 (K): H 8.239 8.239 8.669 -0.430 RESID 13 (Y): N 119.413 119.413 118.009 1.404 RESID 13 (Y): HA 4.412 4.412 4.630 -0.218 RESID 13 (Y): C 172.016 172.016 174.434 -2.418 RESID 13 (Y): CA 57.378 57.378 57.522 -0.144 RESID 13 (Y): CB 39.946 39.946 40.486 -0.540 RESID 13 (Y): H 8.286 8.286 8.024 0.262 RESID 14 (D): N 120.647 120.647 121.163 -0.516 RESID 14 (D): HA 4.687 4.687 4.831 -0.144 RESID 14 (D): C 173.276 173.276 174.701 -1.425 RESID 14 (D): CA 52.636 52.636 54.305 -1.669 RESID 14 (D): CB 40.205 40.205 42.080 -1.875 RESID 14 (D): H 8.611 8.611 8.459 0.152 RESID 15 (L): N 126.198 126.198 126.242 -0.044 RESID 15 (L): HA 3.733 3.733 4.683 -0.950 RESID 15 (L): C 175.592 175.592 176.989 -1.397 RESID 15 (L): CA 53.375 53.375 54.003 -0.628 RESID 15 (L): CB 39.946 39.946 41.027 -1.081 RESID 15 (L): H 8.877 8.877 8.444 0.433 RESID 16 (S): N 116.464 116.464 117.390 -0.926 RESID 16 (S): HA 4.142 4.142 4.179 -0.037 RESID 16 (S): C 173.247 173.247 174.311 -1.064 RESID 16 (S): CA 61.699 61.699 60.743 0.956 RESID 16 (S): CB 62.708 62.708 63.748 -1.040 RESID 16 (S): H 8.132 8.132 8.280 -0.148 RESID 17 (K): N 118.179 118.179 119.400 -1.221 RESID 17 (K): HA 4.501 4.501 4.463 0.038 RESID 17 (K): C 175.079 175.079 175.206 -0.127 RESID 17 (K): CA 55.194 55.194 56.119 -0.925 RESID 17 (K): CB 32.053 32.053 33.758 -1.705 RESID 17 (K): H 8.496 8.496 8.196 0.300 RESID 18 (W): N 121.857 121.857 123.149 -1.292 RESID 18 (W): HA 4.592 4.592 4.875 -0.283 RESID 18 (W): C 174.862 174.862 175.400 -0.538 RESID 18 (W): CA 58.185 58.185 54.969 3.216 RESID 18 (W): CB 28.632 28.632 32.502 -3.870 RESID 18 (W): H 7.830 7.830 8.357 -0.527 RESID 19 (K): N 123.014 123.014 119.533 3.481 RESID 19 (K): HA 4.545 4.545 4.111 0.434 RESID 19 (K): C 175.094 175.094 177.668 -2.574 RESID 19 (K): CA 55.269 55.269 53.975 1.294 RESID 19 (K): CB 33.091 33.091 33.340 -0.249 RESID 19 (K): H 9.533 9.533 8.023 1.510 RESID 20 (Y): N 124.553 124.553 119.972 4.581 RESID 20 (Y): HA 4.015 4.015 4.156 -0.141 RESID 20 (Y): C 174.531 174.531 178.048 -3.517 RESID 20 (Y): CA 63.137 63.137 62.192 0.945 RESID 20 (Y): CB 38.114 38.114 37.005 1.109 RESID 20 (Y): H 9.400 9.400 7.976 1.424 RESID 21 (A): N 117.974 117.974 122.675 -4.701 RESID 21 (A): HA 3.817 3.817 4.128 -0.311 RESID 21 (A): C 176.314 176.314 179.436 -3.122 RESID 21 (A): CA 55.352 55.352 55.576 -0.224 RESID 21 (A): CB 18.607 18.607 17.614 0.993 RESID 21 (A): H 8.991 8.991 8.572 0.419 RESID 22 (E): N 115.300 115.300 118.835 -3.535 RESID 22 (E): HA 4.107 4.107 4.029 0.078 RESID 22 (E): C 177.380 177.380 179.112 -1.732 RESID 22 (E): CA 58.430 58.430 58.837 -0.407 RESID 22 (E): CB 29.870 29.870 28.766 1.104 RESID 22 (E): H 6.842 6.842 8.586 -1.744 RESID 23 (L): N 122.086 122.086 122.233 -0.147 RESID 23 (L): HA 4.166 4.166 4.247 -0.081 RESID 23 (L): C 174.830 174.830 179.356 -4.526 RESID 23 (L): CA 58.643 58.643 58.475 0.168 RESID 23 (L): CB 43.111 43.111 42.064 1.047 RESID 23 (L): H 7.906 7.906 8.414 -0.508 RESID 24 (R): N 117.974 117.974 118.934 -0.960 RESID 24 (R): HA 3.659 3.659 3.918 -0.259 RESID 24 (R): C 175.240 175.240 178.412 -3.172 RESID 24 (R): CA 59.031 59.031 59.987 -0.956 RESID 24 (R): CB 29.834 29.834 30.194 -0.360 RESID 24 (R): H 8.220 8.220 8.317 -0.097 RESID 25 (D): N 118.179 118.179 118.413 -0.234 RESID 25 (D): HA 4.386 4.386 4.428 -0.042 RESID 25 (D): C 176.554 176.554 178.490 -1.936 RESID 25 (D): CA 57.287 57.287 57.513 -0.226 RESID 25 (D): CB 40.042 40.042 40.762 -0.720 RESID 25 (D): H 8.482 8.482 8.353 0.129 RESID 26 (T): N 118.385 118.385 116.452 1.933 RESID 26 (T): HA 3.900 3.900 4.113 -0.213 RESID 26 (T): C 173.365 173.365 176.975 -3.610 RESID 26 (T): CA 67.774 67.774 67.012 0.762 RESID 26 (T): CB 67.779 67.779 69.081 -1.302 RESID 26 (T): H 7.930 7.930 8.582 -0.652 RESID 27 (I): N 122.497 122.497 119.391 3.106 RESID 27 (I): HA 3.645 3.645 3.892 -0.247 RESID 27 (I): C 174.485 174.485 175.683 -1.198 RESID 27 (I): CA 64.618 64.618 63.394 1.224 RESID 27 (I): CB 37.652 37.652 37.985 -0.333 RESID 27 (I): H 8.145 8.145 7.983 0.162 RESID 28 (N): N 115.095 115.095 115.441 -0.346 RESID 28 (N): HA 4.622 4.622 4.751 -0.129 RESID 28 (N): C 173.902 173.902 176.041 -2.139 RESID 28 (N): CA 54.429 54.429 54.073 0.356 RESID 28 (N): CB 39.169 39.169 39.608 -0.439 RESID 28 (N): H 7.700 7.700 8.126 -0.426 RESID 29 (T): N 107.692 107.692 109.649 -1.957 RESID 29 (T): HA 4.606 4.606 4.523 0.083 RESID 29 (T): C 172.290 172.290 175.398 -3.108 RESID 29 (T): CA 62.629 62.629 62.372 0.257 RESID 29 (T): CB 72.232 72.232 70.060 2.172 RESID 29 (T): H 7.592 7.592 8.158 -0.566 RESID 30 (S): N 117.670 117.670 118.129 -0.459 RESID 30 (S): HA 4.298 4.298 4.656 -0.358 RESID 30 (S): C 172.473 172.473 172.838 -0.365 RESID 30 (S): CA 59.633 59.633 58.858 0.775 RESID 30 (S): CB 64.278 64.278 64.683 -0.405 RESID 30 (S): H 8.701 8.701 7.957 0.744 RESID 31 (C): N 121.263 121.263 119.293 1.970 RESID 31 (C): HA 4.781 4.781 4.637 0.144 RESID 31 (C): C 170.861 170.861 172.565 -1.704 RESID 31 (C): CA 57.405 57.405 59.216 -1.811 RESID 31 (C): CB 28.303 28.303 29.088 -0.785 RESID 31 (C): H 8.719 8.719 8.397 0.322 RESID 32 (D): N 124.542 124.542 126.868 -2.326 RESID 32 (D): HA 4.622 4.622 4.802 -0.180 RESID 32 (D): C 172.541 172.541 176.270 -3.729 RESID 32 (D): CA 53.154 53.154 53.977 -0.823 RESID 32 (D): CB 41.241 41.241 42.888 -1.647 RESID 32 (D): H 8.551 8.551 8.267 0.284 RESID 33 (I): N 125.170 125.170 121.857 3.313 RESID 33 (I): HA 3.694 3.694 3.566 0.128 RESID 33 (I): C 175.743 175.743 176.816 -1.073 RESID 33 (I): CA 64.736 64.736 64.442 0.294 RESID 33 (I): CB 37.815 37.815 37.857 -0.042 RESID 33 (I): H 8.464 8.464 8.553 -0.089 RESID 34 (E): N 121.058 121.058 119.260 1.798 RESID 34 (E): HA 4.142 4.142 3.775 0.367 RESID 34 (E): C 176.406 176.406 178.294 -1.888 RESID 34 (E): CA 59.111 59.111 58.543 0.568 RESID 34 (E): CB 29.722 29.722 28.628 1.094 RESID 34 (E): H 8.186 8.186 7.784 0.402 RESID 35 (L): N 124.965 124.965 121.250 3.715 RESID 35 (L): HA 3.635 3.635 3.985 -0.350 RESID 35 (L): C 176.399 176.399 178.952 -2.553 RESID 35 (L): CA 57.029 57.029 57.471 -0.442 RESID 35 (L): CB 40.982 40.982 41.218 -0.236 RESID 35 (L): H 7.849 7.849 7.943 -0.094 RESID 36 (L): N 120.453 120.453 117.988 2.465 RESID 36 (L): HA 3.679 3.679 3.799 -0.120 RESID 36 (L): C 176.280 176.280 178.881 -2.601 RESID 36 (L): CA 58.735 58.735 58.054 0.681 RESID 36 (L): CB 42.469 42.469 40.727 1.742 RESID 36 (L): H 8.867 8.867 8.689 0.178 RESID 37 (A): N 120.030 120.030 121.925 -1.895 RESID 37 (A): HA 4.008 4.008 3.772 0.236 RESID 37 (A): C 177.606 177.606 179.107 -1.501 RESID 37 (A): CA 55.101 55.101 55.002 0.099 RESID 37 (A): CB 17.641 17.641 17.807 -0.166 RESID 37 (A): H 7.624 7.624 7.880 -0.256 RESID 38 (A): N 121.675 121.675 120.778 0.897 RESID 38 (A): HA 4.110 4.110 3.872 0.238 RESID 38 (A): C 178.452 178.452 178.713 -0.261 RESID 38 (A): CA 54.829 54.829 55.092 -0.263 RESID 38 (A): CB 18.008 18.008 18.184 -0.176 RESID 38 (A): H 7.681 7.681 8.417 -0.736 RESID 39 (C): N 119.413 119.413 118.147 1.266 RESID 39 (C): HA 3.745 3.745 3.969 -0.224 RESID 39 (C): C 173.860 173.860 176.733 -2.873 RESID 39 (C): CA 63.819 63.819 64.028 -0.209 RESID 39 (C): CB 27.310 27.310 27.732 -0.422 RESID 39 (C): H 8.806 8.806 8.008 0.798 RESID 40 (R): N 119.824 119.824 120.133 -0.309 RESID 40 (R): HA 3.919 3.919 4.021 -0.102 RESID 40 (R): C 176.108 176.108 178.492 -2.384 RESID 40 (R): CA 60.532 60.532 59.471 1.061 RESID 40 (R): CB 29.846 29.846 29.677 0.169 RESID 40 (R): H 8.382 8.382 8.596 -0.214 RESID 41 (E): N 119.618 119.618 119.247 0.371 RESID 41 (E): HA 4.087 4.087 4.026 0.061 RESID 41 (E): C 171.786 171.786 179.335 -7.549 RESID 41 (E): CA 59.200 59.200 59.615 -0.415 RESID 41 (E): CB 29.277 29.277 29.057 0.220 RESID 41 (E): H 7.949 7.949 8.191 -0.242 RESID 42 (E): N 121.469 121.469 119.763 1.706 RESID 42 (E): HA 4.310 4.310 4.125 0.185 RESID 42 (E): C 173.408 173.408 179.262 -5.854 RESID 42 (E): CA 58.259 58.259 59.138 -0.879 RESID 42 (E): CB 28.142 28.142 29.334 -1.192 RESID 42 (E): H 7.980 7.980 8.343 -0.363 RESID 43 (F): N 119.824 119.824 120.604 -0.780 RESID 43 (F): HA 4.114 4.114 4.164 -0.050 RESID 43 (F): C 175.299 175.299 178.340 -3.041 RESID 43 (F): CA 61.663 61.663 62.608 -0.945 RESID 43 (F): CB 39.207 39.207 38.703 0.504 RESID 43 (F): H 8.717 8.717 8.632 0.085 RESID 44 (H): N 116.534 116.534 118.042 -1.508 RESID 44 (H): HA 4.281 4.281 4.268 0.013 RESID 44 (H): C 174.771 174.771 177.812 -3.041 RESID 44 (H): CA 59.537 59.537 60.668 -1.131 RESID 44 (H): CB 29.502 29.502 29.603 -0.101 RESID 44 (H): H 8.105 8.105 8.654 -0.549 RESID 45 (R): N 120.875 120.875 119.937 0.938 RESID 45 (R): HA 3.923 3.923 3.993 -0.070 RESID 45 (R): C 176.310 176.310 178.354 -2.044 RESID 45 (R): CA 59.766 59.766 59.672 0.094 RESID 45 (R): CB 30.279 30.279 30.246 0.033 RESID 45 (R): H 8.278 8.278 8.471 -0.193 RESID 46 (R): N 116.740 116.740 119.678 -2.938 RESID 46 (R): HA 3.959 3.959 4.032 -0.073 RESID 46 (R): C 176.046 176.046 178.992 -2.946 RESID 46 (R): CA 58.834 58.834 59.537 -0.703 RESID 46 (R): CB 29.858 29.858 30.038 -0.180 RESID 46 (R): H 8.068 8.068 8.353 -0.285 RESID 47 (L): N 120.441 120.441 118.868 1.573 RESID 47 (L): HA 3.931 3.931 4.060 -0.129 RESID 47 (L): CA 59.766 59.766 57.569 2.197 RESID 47 (L): CB 41.625 41.625 41.683 -0.058 RESID 47 (L): H 7.868 7.868 8.490 -0.622 RESID 48 (K): N 119.413 119.413 121.107 -1.694 RESID 48 (K): HA 4.079 4.079 4.080 -0.001 RESID 48 (K): C 176.354 176.354 179.042 -2.688 RESID 48 (K): CA 58.157 58.157 60.107 -1.950 RESID 48 (K): CB 32.064 32.064 32.593 -0.529 RESID 48 (K): H 7.784 7.784 8.053 -0.269 RESID 49 (V): N 119.618 119.618 117.063 2.555 RESID 49 (V): HA 3.828 3.828 3.830 -0.002 RESID 49 (V): C 174.195 174.195 177.956 -3.761 RESID 49 (V): CA 64.919 64.919 66.106 -1.187 RESID 49 (V): CB 32.309 32.309 31.324 0.985 RESID 49 (V): H 7.767 7.767 8.111 -0.344 RESID 50 (Y): N 122.497 122.497 120.314 2.183 RESID 50 (Y): HA 4.164 4.164 4.001 0.163 RESID 50 (Y): CA 59.302 59.302 61.373 -2.071 RESID 50 (Y): CB 38.286 38.286 38.536 -0.250 RESID 50 (Y): H 8.142 8.142 8.277 -0.135 RESID 51 (H): N 119.002 119.002 117.819 1.183 RESID 51 (H): HA 4.220 4.220 4.611 -0.391 RESID 51 (H): C 174.214 174.214 177.078 -2.864 RESID 51 (H): CA 57.428 57.428 57.992 -0.564 RESID 51 (H): CB 30.099 30.099 30.918 -0.819 RESID 51 (H): H 8.427 8.427 8.031 0.396 RESID 52 (A): N 123.731 123.731 122.781 0.950 RESID 52 (A): HA 4.141 4.141 4.417 -0.276 RESID 52 (A): C 176.134 176.134 178.380 -2.246 RESID 52 (A): CA 54.098 54.098 53.100 0.998 RESID 52 (A): CB 18.195 18.195 18.557 -0.362 RESID 52 (A): H 8.072 8.072 8.222 -0.150 RESID 53 (W): N 120.614 120.614 118.739 1.875 RESID 53 (W): HA 4.349 4.349 4.317 0.032 RESID 53 (W): C 173.394 173.394 176.747 -3.353 RESID 53 (W): CA 58.776 58.776 57.062 1.714 RESID 53 (W): CB 28.661 28.661 27.847 0.814 RESID 53 (W): H 8.045 8.045 8.237 -0.192 RESID 54 (K): N 121.675 121.675 120.778 0.897 RESID 54 (K): HA 4.179 4.179 3.342 0.837 RESID 54 (K): CA 56.089 56.089 57.993 -1.904 RESID 54 (K): CB 32.064 32.064 32.412 -0.348 RESID 54 (K): H 8.230 8.230 7.598 0.632 RESID 55 (S): N 114.683 114.683 111.067 3.616 RESID 55 (S): HA 4.163 4.163 4.405 -0.242 RESID 55 (S): C 177.387 177.387 173.155 4.232 RESID 55 (S): CA 59.440 59.440 58.108 1.332 RESID 55 (S): CB 63.319 63.319 64.227 -0.908 RESID 55 (S): H 7.920 7.920 8.081 -0.161 RESID 56 (K): N 122.086 122.086 125.988 -3.902 RESID 56 (K): HA 4.161 4.161 4.375 -0.214 RESID 56 (K): C 174.830 174.830 176.761 -1.931 RESID 56 (K): CA 57.069 57.069 56.096 0.973 RESID 56 (K): CB 32.787 32.787 33.136 -0.349 RESID 56 (K): H 7.907 7.907 8.393 -0.486 RESID 57 (N): N 118.385 118.385 119.848 -1.463 RESID 57 (N): HA 4.527 4.527 4.492 0.035 RESID 57 (N): C 175.845 175.845 175.350 0.495 RESID 57 (N): CA 53.348 53.348 54.882 -1.534 RESID 57 (N): CB 38.842 38.842 38.425 0.417 RESID 57 (N): H 8.019 8.019 8.525 -0.506 RESID 58 (K): N 121.675 121.675 119.940 1.735 RESID 58 (K): HA 4.195 4.195 4.067 0.128 RESID 58 (K): C 175.343 175.343 175.494 -0.151 RESID 58 (K): CA 56.489 56.489 56.501 -0.012 RESID 58 (K): CB 32.711 32.711 31.522 1.189 RESID 58 (K): H 8.039 8.039 8.380 -0.341 RESID 59 (K): N 123.434 123.434 122.350 1.084 RESID 59 (K): HA 4.225 4.225 4.062 0.163 RESID 59 (K): C 172.827 172.827 177.208 -4.381 RESID 59 (K): CA 56.213 56.213 56.513 -0.300 RESID 59 (K): CB 32.913 32.913 32.841 0.072 RESID 59 (K): H 8.348 8.348 8.293 0.055 N HA C CA CB H RESID 11 (K): 1.125 -0.325 -3.742 -0.128 0.684 -0.225 RESID 12 (K): 0.237 -0.212 -3.468 -1.096 0.149 -0.430 RESID 13 (Y): 1.404 -0.218 -2.418 -0.144 -0.540 0.262 RESID 14 (D): -0.516 -0.144 -1.425 -1.669 -1.875 0.152 RESID 15 (L): -0.044 -0.950 -1.397 -0.628 -1.081 0.433 RESID 16 (S): -0.926 -0.037 -1.064 0.956 -1.040 -0.148 RESID 17 (K): -1.221 0.038 -0.127 -0.925 -1.705 0.300 RESID 18 (W): -1.292 -0.283 -0.538 3.216 -3.870 -0.527 RESID 19 (K): 3.481 0.434 -2.574 1.294 -0.249 1.510 RESID 20 (Y): 4.581 -0.141 -3.517 0.945 1.109 1.424 RESID 21 (A): -4.701 -0.311 -3.122 -0.224 0.993 0.419 RESID 22 (E): -3.535 0.078 -1.732 -0.407 1.104 -1.744 RESID 23 (L): -0.147 -0.081 -4.526 0.168 1.047 -0.508 RESID 24 (R): -0.960 -0.259 -3.172 -0.956 -0.360 -0.097 RESID 25 (D): -0.234 -0.042 -1.936 -0.226 -0.720 0.129 RESID 26 (T): 1.933 -0.213 -3.610 0.762 -1.302 -0.652 RESID 27 (I): 3.106 -0.247 -1.198 1.224 -0.333 0.162 RESID 28 (N): -0.346 -0.129 -2.139 0.356 -0.439 -0.426 RESID 29 (T): -1.957 0.083 -3.108 0.257 2.172 -0.566 RESID 30 (S): -0.459 -0.358 -0.365 0.775 -0.405 0.744 RESID 31 (C): 1.970 0.144 -1.704 -1.811 -0.785 0.322 RESID 32 (D): -2.326 -0.180 -3.729 -0.823 -1.647 0.284 RESID 33 (I): 3.313 0.128 -1.073 0.294 -0.042 -0.089 RESID 34 (E): 1.798 0.367 -1.888 0.568 1.094 0.402 RESID 35 (L): 3.715 -0.350 -2.553 -0.442 -0.236 -0.094 RESID 36 (L): 2.465 -0.120 -2.601 0.681 1.742 0.178 RESID 37 (A): -1.895 0.236 -1.501 0.099 -0.166 -0.256 RESID 38 (A): 0.897 0.238 -0.261 -0.263 -0.176 -0.736 RESID 39 (C): 1.266 -0.224 -2.873 -0.209 -0.422 0.798 RESID 40 (R): -0.309 -0.102 -2.384 1.061 0.169 -0.214 RESID 41 (E): 0.371 0.061 -7.549 -0.415 0.220 -0.242 RESID 42 (E): 1.706 0.185 -5.854 -0.879 -1.192 -0.363 RESID 43 (F): -0.780 -0.050 -3.041 -0.945 0.504 0.085 RESID 44 (H): -1.508 0.013 -3.041 -1.131 -0.101 -0.549 RESID 45 (R): 0.938 -0.070 -2.044 0.094 0.033 -0.193 RESID 46 (R): -2.938 -0.073 -2.946 -0.703 -0.180 -0.285 RESID 47 (L): 1.573 -0.129 ----- 2.197 -0.058 -0.622 RESID 48 (K): -1.694 -0.001 -2.688 -1.950 -0.529 -0.269 RESID 49 (V): 2.555 -0.002 -3.761 -1.187 0.985 -0.344 RESID 50 (Y): 2.183 0.163 ----- -2.071 -0.250 -0.135 RESID 51 (H): 1.183 -0.391 -2.864 -0.564 -0.819 0.396 RESID 52 (A): 0.950 -0.276 -2.246 0.998 -0.362 -0.150 RESID 53 (W): 1.875 0.032 -3.353 1.714 0.814 -0.192 RESID 54 (K): 0.897 0.837 ----- -1.904 -0.348 0.632 RESID 55 (S): 3.616 -0.242 4.232 1.332 -0.908 -0.161 RESID 56 (K): -3.902 -0.214 -1.931 0.973 -0.349 -0.486 RESID 57 (N): -1.463 0.035 0.495 -1.534 0.417 -0.506 RESID 58 (K): 1.735 0.128 -0.151 -0.012 1.189 -0.341 RESID 59 (K): 1.084 0.163 -4.381 -0.300 0.072 0.055 DATA CS_STAT_INFO N RMS: 2.082 ppm Count: 50 Average Difference: -0.379 +/- 2.068 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 50 Average Difference: 0.066 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 2.923 ppm Count: 47 Average Difference: 2.337 +/- 1.775 ppm DATA CS_STAT_INFO CA RMS: 1.103 ppm Count: 50 Average Difference: 0.058 +/- 1.113 ppm DATA CS_STAT_INFO CB RMS: 1.021 ppm Count: 50 Average Difference: 0.174 +/- 1.017 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 50 Average Difference: 0.049 +/- 0.543 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.478 114.478 114.606 -0.128 RESID 10 (T): HA 4.249 4.249 4.429 -0.180 RESID 10 (T): C 171.741 171.741 175.365 -3.624 RESID 10 (T): CA 62.036 62.036 61.117 0.919 RESID 10 (T): CB 69.784 69.784 69.701 0.083 RESID 10 (T): H 8.118 8.118 7.632 0.486 RESID 11 (K): N 124.759 124.759 120.597 4.162 RESID 11 (K): HA 4.171 4.171 4.205 -0.034 RESID 11 (K): C 172.964 172.964 177.145 -4.181 RESID 11 (K): CA 56.185 56.185 56.358 -0.173 RESID 11 (K): CB 32.819 32.819 32.315 0.504 RESID 11 (K): H 8.442 8.442 8.261 0.181 RESID 12 (K): N 123.320 123.320 119.289 4.031 RESID 12 (K): HA 4.116 4.116 4.288 -0.172 RESID 12 (K): C 173.147 173.147 177.327 -4.180 RESID 12 (K): CA 56.308 56.308 57.591 -1.283 RESID 12 (K): CB 33.205 33.205 32.837 0.368 RESID 12 (K): H 8.239 8.239 8.408 -0.169 RESID 13 (Y): N 119.413 119.413 118.399 1.014 RESID 13 (Y): HA 4.412 4.412 4.584 -0.172 RESID 13 (Y): C 172.016 172.016 174.914 -2.898 RESID 13 (Y): CA 57.378 57.378 57.860 -0.482 RESID 13 (Y): CB 39.946 39.946 40.288 -0.342 RESID 13 (Y): H 8.286 8.286 8.005 0.281 RESID 14 (D): N 120.647 120.647 123.253 -2.606 RESID 14 (D): HA 4.687 4.687 4.849 -0.162 RESID 14 (D): C 173.276 173.276 175.050 -1.774 RESID 14 (D): CA 52.636 52.636 54.457 -1.821 RESID 14 (D): CB 40.205 40.205 42.367 -2.162 RESID 14 (D): H 8.611 8.611 8.532 0.079 RESID 15 (L): N 126.198 126.198 126.539 -0.341 RESID 15 (L): HA 3.733 3.733 4.684 -0.951 RESID 15 (L): C 175.592 175.592 177.314 -1.722 RESID 15 (L): CA 53.375 53.375 53.780 -0.405 RESID 15 (L): CB 39.946 39.946 41.349 -1.403 RESID 15 (L): H 8.877 8.877 8.497 0.380 RESID 16 (S): N 116.464 116.464 117.809 -1.345 RESID 16 (S): HA 4.142 4.142 4.096 0.046 RESID 16 (S): C 173.247 173.247 174.215 -0.968 RESID 16 (S): CA 61.699 61.699 61.224 0.475 RESID 16 (S): CB 62.708 62.708 63.656 -0.948 RESID 16 (S): H 8.132 8.132 8.236 -0.104 RESID 17 (K): N 118.179 118.179 119.217 -1.038 RESID 17 (K): HA 4.501 4.501 4.539 -0.038 RESID 17 (K): C 175.079 175.079 175.630 -0.551 RESID 17 (K): CA 55.194 55.194 56.026 -0.832 RESID 17 (K): CB 32.053 32.053 33.792 -1.739 RESID 17 (K): H 8.496 8.496 8.243 0.253 RESID 18 (W): N 121.857 121.857 122.710 -0.853 RESID 18 (W): HA 4.592 4.592 4.929 -0.338 RESID 18 (W): C 174.862 174.862 175.464 -0.602 RESID 18 (W): CA 58.185 58.185 55.324 2.861 RESID 18 (W): CB 28.632 28.632 32.214 -3.582 RESID 18 (W): H 7.830 7.830 8.422 -0.592 RESID 19 (K): N 123.014 123.014 120.623 2.391 RESID 19 (K): HA 4.545 4.545 4.452 0.093 RESID 19 (K): C 175.094 175.094 177.528 -2.434 RESID 19 (K): CA 55.269 55.269 54.256 1.013 RESID 19 (K): CB 33.091 33.091 33.379 -0.288 RESID 19 (K): H 9.533 9.533 8.096 1.437 RESID 20 (Y): N 124.553 124.553 119.753 4.800 RESID 20 (Y): HA 4.015 4.015 4.212 -0.197 RESID 20 (Y): C 174.531 174.531 177.499 -2.968 RESID 20 (Y): CA 63.137 63.137 61.209 1.927 RESID 20 (Y): CB 38.114 38.114 36.869 1.245 RESID 20 (Y): H 9.400 9.400 8.039 1.361 RESID 21 (A): N 117.974 117.974 123.367 -5.393 RESID 21 (A): HA 3.817 3.817 4.146 -0.329 RESID 21 (A): C 176.314 176.314 179.310 -2.996 RESID 21 (A): CA 55.352 55.352 55.455 -0.103 RESID 21 (A): CB 18.607 18.607 17.446 1.161 RESID 21 (A): H 8.991 8.991 7.818 1.173 RESID 22 (E): N 115.300 115.300 118.938 -3.638 RESID 22 (E): HA 4.107 4.107 3.986 0.121 RESID 22 (E): C 177.380 177.380 179.121 -1.741 RESID 22 (E): CA 58.430 58.430 58.841 -0.411 RESID 22 (E): CB 29.870 29.870 28.698 1.172 RESID 22 (E): H 6.842 6.842 8.459 -1.617 RESID 23 (L): N 122.086 122.086 122.056 0.030 RESID 23 (L): HA 4.166 4.166 4.257 -0.091 RESID 23 (L): C 174.830 174.830 179.308 -4.478 RESID 23 (L): CA 58.643 58.643 58.460 0.183 RESID 23 (L): CB 43.111 43.111 42.092 1.019 RESID 23 (L): H 7.906 7.906 8.415 -0.509 RESID 24 (R): N 117.974 117.974 119.098 -1.124 RESID 24 (R): HA 3.659 3.659 3.900 -0.241 RESID 24 (R): C 175.240 175.240 178.380 -3.140 RESID 24 (R): CA 59.031 59.031 60.033 -1.002 RESID 24 (R): CB 29.834 29.834 30.198 -0.364 RESID 24 (R): H 8.220 8.220 8.284 -0.064 RESID 25 (D): N 118.179 118.179 118.535 -0.356 RESID 25 (D): HA 4.386 4.386 4.423 -0.037 RESID 25 (D): C 176.554 176.554 178.954 -2.400 RESID 25 (D): CA 57.287 57.287 57.561 -0.274 RESID 25 (D): CB 40.042 40.042 40.898 -0.856 RESID 25 (D): H 8.482 8.482 8.330 0.152 RESID 26 (T): N 118.385 118.385 117.052 1.333 RESID 26 (T): HA 3.900 3.900 4.044 -0.144 RESID 26 (T): C 173.365 173.365 176.812 -3.447 RESID 26 (T): CA 67.774 67.774 66.588 1.186 RESID 26 (T): CB 67.779 67.779 69.179 -1.400 RESID 26 (T): H 7.930 7.930 8.539 -0.609 RESID 27 (I): N 122.497 122.497 119.534 2.963 RESID 27 (I): HA 3.645 3.645 3.941 -0.296 RESID 27 (I): C 174.485 174.485 176.128 -1.643 RESID 27 (I): CA 64.618 64.618 63.428 1.190 RESID 27 (I): CB 37.652 37.652 38.206 -0.555 RESID 27 (I): H 8.145 8.145 8.005 0.140 RESID 28 (N): N 115.095 115.095 115.573 -0.478 RESID 28 (N): HA 4.622 4.622 4.765 -0.143 RESID 28 (N): C 173.902 173.902 175.980 -2.078 RESID 28 (N): CA 54.429 54.429 54.174 0.255 RESID 28 (N): CB 39.169 39.169 39.615 -0.446 RESID 28 (N): H 7.700 7.700 8.158 -0.458 RESID 29 (T): N 107.692 107.692 110.484 -2.792 RESID 29 (T): HA 4.606 4.606 4.514 0.092 RESID 29 (T): C 172.290 172.290 175.379 -3.089 RESID 29 (T): CA 62.629 62.629 62.366 0.263 RESID 29 (T): CB 72.232 72.232 70.268 1.964 RESID 29 (T): H 7.592 7.592 8.149 -0.557 RESID 30 (S): N 117.670 117.670 117.414 0.256 RESID 30 (S): HA 4.298 4.298 4.640 -0.342 RESID 30 (S): C 172.473 172.473 172.977 -0.504 RESID 30 (S): CA 59.633 59.633 58.757 0.876 RESID 30 (S): CB 64.278 64.278 64.476 -0.198 RESID 30 (S): H 8.701 8.701 8.264 0.437 RESID 31 (C): N 121.263 121.263 119.713 1.550 RESID 31 (C): HA 4.781 4.781 4.678 0.103 RESID 31 (C): C 170.861 170.861 172.406 -1.545 RESID 31 (C): CA 57.405 57.405 59.256 -1.851 RESID 31 (C): CB 28.303 28.303 29.038 -0.735 RESID 31 (C): H 8.719 8.719 8.477 0.242 RESID 32 (D): N 124.542 124.542 126.950 -2.408 RESID 32 (D): HA 4.622 4.622 4.723 -0.101 RESID 32 (D): C 172.541 172.541 176.504 -3.963 RESID 32 (D): CA 53.154 53.154 54.069 -0.915 RESID 32 (D): CB 41.241 41.241 42.978 -1.738 RESID 32 (D): H 8.551 8.551 8.298 0.253 RESID 33 (I): N 125.170 125.170 121.892 3.278 RESID 33 (I): HA 3.694 3.694 3.564 0.130 RESID 33 (I): C 175.743 175.743 176.931 -1.188 RESID 33 (I): CA 64.736 64.736 64.172 0.564 RESID 33 (I): CB 37.815 37.815 37.787 0.028 RESID 33 (I): H 8.464 8.464 8.604 -0.140 RESID 34 (E): N 121.058 121.058 119.227 1.831 RESID 34 (E): HA 4.142 4.142 3.782 0.360 RESID 34 (E): C 176.406 176.406 178.330 -1.924 RESID 34 (E): CA 59.111 59.111 58.596 0.515 RESID 34 (E): CB 29.722 29.722 28.655 1.067 RESID 34 (E): H 8.186 8.186 7.815 0.371 RESID 35 (L): N 124.965 124.965 121.236 3.729 RESID 35 (L): HA 3.635 3.635 3.969 -0.334 RESID 35 (L): C 176.399 176.399 178.927 -2.528 RESID 35 (L): CA 57.029 57.029 57.456 -0.428 RESID 35 (L): CB 40.982 40.982 41.209 -0.227 RESID 35 (L): H 7.849 7.849 7.881 -0.032 RESID 36 (L): N 120.453 120.453 117.958 2.495 RESID 36 (L): HA 3.679 3.679 3.801 -0.122 RESID 36 (L): C 176.280 176.280 178.878 -2.598 RESID 36 (L): CA 58.735 58.735 58.043 0.692 RESID 36 (L): CB 42.469 42.469 40.730 1.740 RESID 36 (L): H 8.867 8.867 8.690 0.177 RESID 37 (A): N 120.030 120.030 121.674 -1.644 RESID 37 (A): HA 4.008 4.008 3.809 0.199 RESID 37 (A): C 177.606 177.606 179.406 -1.800 RESID 37 (A): CA 55.101 55.101 55.104 -0.003 RESID 37 (A): CB 17.641 17.641 17.745 -0.104 RESID 37 (A): H 7.624 7.624 7.900 -0.276 RESID 38 (A): N 121.675 121.675 120.807 0.868 RESID 38 (A): HA 4.110 4.110 3.950 0.160 RESID 38 (A): C 178.452 178.452 179.030 -0.578 RESID 38 (A): CA 54.829 54.829 54.892 -0.063 RESID 38 (A): CB 18.008 18.008 18.114 -0.106 RESID 38 (A): H 7.681 7.681 8.465 -0.784 RESID 39 (C): N 119.413 119.413 118.056 1.357 RESID 39 (C): HA 3.745 3.745 3.981 -0.236 RESID 39 (C): C 173.860 173.860 177.032 -3.172 RESID 39 (C): CA 63.819 63.819 62.651 1.168 RESID 39 (C): CB 27.310 27.310 27.017 0.293 RESID 39 (C): H 8.806 8.806 8.029 0.777 RESID 40 (R): N 119.824 119.824 119.310 0.514 RESID 40 (R): HA 3.919 3.919 3.915 0.004 RESID 40 (R): C 176.108 176.108 178.876 -2.768 RESID 40 (R): CA 60.532 60.532 60.147 0.385 RESID 40 (R): CB 29.846 29.846 29.974 -0.128 RESID 40 (R): H 8.382 8.382 8.586 -0.204 RESID 41 (E): N 119.618 119.618 118.739 0.879 RESID 41 (E): HA 4.087 4.087 4.034 0.053 RESID 41 (E): C 171.786 171.786 179.225 -7.439 RESID 41 (E): CA 59.200 59.200 59.452 -0.252 RESID 41 (E): CB 29.277 29.277 29.015 0.262 RESID 41 (E): H 7.949 7.949 8.280 -0.331 RESID 42 (E): N 121.469 121.469 119.762 1.707 RESID 42 (E): HA 4.310 4.310 4.130 0.180 RESID 42 (E): C 173.408 173.408 179.257 -5.849 RESID 42 (E): CA 58.259 58.259 59.216 -0.957 RESID 42 (E): CB 28.142 28.142 29.415 -1.273 RESID 42 (E): H 7.980 7.980 8.275 -0.295 RESID 43 (F): N 119.824 119.824 120.261 -0.437 RESID 43 (F): HA 4.114 4.114 4.187 -0.073 RESID 43 (F): C 175.299 175.299 178.041 -2.742 RESID 43 (F): CA 61.663 61.663 62.438 -0.775 RESID 43 (F): CB 39.207 39.207 38.748 0.459 RESID 43 (F): H 8.717 8.717 8.627 0.090 RESID 44 (H): N 116.534 116.534 118.867 -2.333 RESID 44 (H): HA 4.281 4.281 4.179 0.102 RESID 44 (H): C 174.771 174.771 177.716 -2.945 RESID 44 (H): CA 59.537 59.537 60.688 -1.151 RESID 44 (H): CB 29.502 29.502 30.108 -0.605 RESID 44 (H): H 8.105 8.105 8.819 -0.714 RESID 45 (R): N 120.875 120.875 119.174 1.701 RESID 45 (R): HA 3.923 3.923 4.033 -0.110 RESID 45 (R): C 176.310 176.310 178.623 -2.313 RESID 45 (R): CA 59.766 59.766 59.695 0.071 RESID 45 (R): CB 30.279 30.279 30.102 0.177 RESID 45 (R): H 8.278 8.278 8.392 -0.114 RESID 46 (R): N 116.740 116.740 119.817 -3.077 RESID 46 (R): HA 3.959 3.959 4.037 -0.078 RESID 46 (R): C 176.046 176.046 178.938 -2.892 RESID 46 (R): CA 58.834 58.834 59.172 -0.338 RESID 46 (R): CB 29.858 29.858 29.640 0.218 RESID 46 (R): H 8.068 8.068 8.210 -0.142 RESID 47 (L): N 120.441 120.441 119.334 1.107 RESID 47 (L): HA 3.931 3.931 4.214 -0.283 RESID 47 (L): CA 59.766 59.766 57.414 2.352 RESID 47 (L): CB 41.625 41.625 40.820 0.805 RESID 47 (L): H 7.868 7.868 8.341 -0.473 RESID 48 (K): N 119.413 119.413 121.198 -1.785 RESID 48 (K): HA 4.079 4.079 4.000 0.079 RESID 48 (K): C 176.354 176.354 179.152 -2.798 RESID 48 (K): CA 58.157 58.157 59.917 -1.760 RESID 48 (K): CB 32.064 32.064 32.697 -0.633 RESID 48 (K): H 7.784 7.784 8.047 -0.263 RESID 49 (V): N 119.618 119.618 117.923 1.695 RESID 49 (V): HA 3.828 3.828 3.891 -0.063 RESID 49 (V): C 174.195 174.195 177.878 -3.683 RESID 49 (V): CA 64.919 64.919 66.059 -1.140 RESID 49 (V): CB 32.309 32.309 30.964 1.345 RESID 49 (V): H 7.767 7.767 8.456 -0.689 RESID 50 (Y): N 122.497 122.497 121.911 0.586 RESID 50 (Y): HA 4.164 4.164 4.039 0.125 RESID 50 (Y): CA 59.302 59.302 62.439 -3.137 RESID 50 (Y): CB 38.286 38.286 38.456 -0.170 RESID 50 (Y): H 8.142 8.142 8.652 -0.510 RESID 51 (H): N 119.002 119.002 118.407 0.595 RESID 51 (H): HA 4.220 4.220 4.347 -0.127 RESID 51 (H): C 174.214 174.214 176.717 -2.503 RESID 51 (H): CA 57.428 57.428 59.019 -1.591 RESID 51 (H): CB 30.099 30.099 30.423 -0.324 RESID 51 (H): H 8.427 8.427 8.234 0.193 RESID 52 (A): N 123.731 123.731 121.379 2.352 RESID 52 (A): HA 4.141 4.141 4.236 -0.095 RESID 52 (A): C 176.134 176.134 178.709 -2.575 RESID 52 (A): CA 54.098 54.098 53.572 0.526 RESID 52 (A): CB 18.195 18.195 18.306 -0.111 RESID 52 (A): H 8.072 8.072 7.779 0.293 RESID 53 (W): N 120.614 120.614 118.705 1.909 RESID 53 (W): HA 4.349 4.349 4.260 0.089 RESID 53 (W): C 173.394 173.394 177.131 -3.737 RESID 53 (W): CA 58.776 58.776 60.240 -1.464 RESID 53 (W): CB 28.661 28.661 29.310 -0.649 RESID 53 (W): H 8.045 8.045 7.814 0.231 RESID 54 (K): N 121.675 121.675 117.239 4.436 RESID 54 (K): HA 4.179 4.179 3.997 0.182 RESID 54 (K): CA 56.089 56.089 58.417 -2.328 RESID 54 (K): CB 32.064 32.064 32.200 -0.136 RESID 54 (K): H 8.230 8.230 7.541 0.689 RESID 55 (S): N 114.683 114.683 110.418 4.265 RESID 55 (S): HA 4.163 4.163 4.383 -0.220 RESID 55 (S): C 177.387 177.387 174.520 2.867 RESID 55 (S): CA 59.440 59.440 58.572 0.868 RESID 55 (S): CB 63.319 63.319 63.692 -0.373 RESID 55 (S): H 7.920 7.920 8.560 -0.640 RESID 56 (K): N 122.086 122.086 119.940 2.146 RESID 56 (K): HA 4.161 4.161 3.872 0.289 RESID 56 (K): C 174.830 174.830 176.571 -1.741 RESID 56 (K): CA 57.069 57.069 59.072 -2.003 RESID 56 (K): CB 32.787 32.787 30.425 2.362 RESID 56 (K): H 7.907 7.907 8.650 -0.743 RESID 57 (N): N 118.385 118.385 120.402 -2.017 RESID 57 (N): HA 4.527 4.527 4.704 -0.177 RESID 57 (N): C 175.845 175.845 175.629 0.216 RESID 57 (N): CA 53.348 53.348 53.329 0.019 RESID 57 (N): CB 38.842 38.842 38.816 0.026 RESID 57 (N): H 8.019 8.019 8.592 -0.573 RESID 58 (K): N 121.675 121.675 120.995 0.680 RESID 58 (K): HA 4.195 4.195 4.056 0.139 RESID 58 (K): C 175.343 175.343 176.410 -1.067 RESID 58 (K): CA 56.489 56.489 56.946 -0.457 RESID 58 (K): CB 32.711 32.711 32.487 0.224 RESID 58 (K): H 8.039 8.039 8.230 -0.191 RESID 59 (K): N 123.434 123.434 119.746 3.688 RESID 59 (K): HA 4.225 4.225 3.993 0.232 RESID 59 (K): C 172.827 172.827 175.653 -2.826 RESID 59 (K): CA 56.213 56.213 56.653 -0.440 RESID 59 (K): CB 32.913 32.913 31.694 1.219 RESID 59 (K): H 8.348 8.348 8.332 0.016 N HA C CA CB H RESID 11 (K): 4.162 -0.034 -4.181 -0.173 0.504 0.181 RESID 12 (K): 4.031 -0.172 -4.180 -1.283 0.368 -0.169 RESID 13 (Y): 1.014 -0.172 -2.898 -0.482 -0.342 0.281 RESID 14 (D): -2.606 -0.162 -1.774 -1.821 -2.162 0.079 RESID 15 (L): -0.341 -0.951 -1.722 -0.405 -1.403 0.380 RESID 16 (S): -1.345 0.046 -0.968 0.475 -0.948 -0.104 RESID 17 (K): -1.038 -0.038 -0.551 -0.832 -1.739 0.253 RESID 18 (W): -0.853 -0.338 -0.602 2.861 -3.582 -0.592 RESID 19 (K): 2.391 0.093 -2.434 1.013 -0.288 1.437 RESID 20 (Y): 4.800 -0.197 -2.968 1.927 1.245 1.361 RESID 21 (A): -5.393 -0.329 -2.996 -0.103 1.161 1.173 RESID 22 (E): -3.638 0.121 -1.741 -0.411 1.172 -1.617 RESID 23 (L): 0.030 -0.091 -4.478 0.183 1.019 -0.509 RESID 24 (R): -1.124 -0.241 -3.140 -1.002 -0.364 -0.064 RESID 25 (D): -0.356 -0.037 -2.400 -0.274 -0.856 0.152 RESID 26 (T): 1.333 -0.144 -3.447 1.186 -1.400 -0.609 RESID 27 (I): 2.963 -0.296 -1.643 1.190 -0.555 0.140 RESID 28 (N): -0.478 -0.143 -2.078 0.255 -0.446 -0.458 RESID 29 (T): -2.792 0.092 -3.089 0.263 1.964 -0.557 RESID 30 (S): 0.256 -0.342 -0.504 0.876 -0.198 0.437 RESID 31 (C): 1.550 0.103 -1.545 -1.851 -0.735 0.242 RESID 32 (D): -2.408 -0.101 -3.963 -0.915 -1.738 0.253 RESID 33 (I): 3.278 0.130 -1.188 0.564 0.028 -0.140 RESID 34 (E): 1.831 0.360 -1.924 0.515 1.067 0.371 RESID 35 (L): 3.729 -0.334 -2.528 -0.428 -0.227 -0.032 RESID 36 (L): 2.495 -0.122 -2.598 0.692 1.740 0.177 RESID 37 (A): -1.644 0.199 -1.800 -0.003 -0.104 -0.276 RESID 38 (A): 0.868 0.160 -0.578 -0.063 -0.106 -0.784 RESID 39 (C): 1.357 -0.236 -3.172 1.168 0.293 0.777 RESID 40 (R): 0.514 0.004 -2.768 0.385 -0.128 -0.204 RESID 41 (E): 0.879 0.053 -7.439 -0.252 0.262 -0.331 RESID 42 (E): 1.707 0.180 -5.849 -0.957 -1.273 -0.295 RESID 43 (F): -0.437 -0.073 -2.742 -0.775 0.459 0.090 RESID 44 (H): -2.333 0.102 -2.945 -1.151 -0.605 -0.714 RESID 45 (R): 1.701 -0.110 -2.313 0.071 0.177 -0.114 RESID 46 (R): -3.077 -0.078 -2.892 -0.338 0.218 -0.142 RESID 47 (L): 1.107 -0.283 ----- 2.352 0.805 -0.473 RESID 48 (K): -1.785 0.079 -2.798 -1.760 -0.633 -0.263 RESID 49 (V): 1.695 -0.063 -3.683 -1.140 1.345 -0.689 RESID 50 (Y): 0.586 0.125 ----- -3.137 -0.170 -0.510 RESID 51 (H): 0.595 -0.127 -2.503 -1.591 -0.324 0.193 RESID 52 (A): 2.352 -0.095 -2.575 0.526 -0.111 0.293 RESID 53 (W): 1.909 0.089 -3.737 -1.464 -0.649 0.231 RESID 54 (K): 4.436 0.182 ----- -2.328 -0.136 0.689 RESID 55 (S): 4.265 -0.220 2.867 0.868 -0.373 -0.640 RESID 56 (K): 2.146 0.289 -1.741 -2.003 2.362 -0.743 RESID 57 (N): -2.017 -0.177 0.216 0.019 0.026 -0.573 RESID 58 (K): 0.680 0.139 -1.067 -0.457 0.224 -0.191 RESID 59 (K): 3.688 0.232 -2.826 -0.440 1.219 0.016 DATA CS_STAT_INFO N RMS: 2.382 ppm Count: 50 Average Difference: -0.611 +/- 2.326 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 50 Average Difference: 0.062 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 2.921 ppm Count: 47 Average Difference: 2.458 +/- 1.596 ppm DATA CS_STAT_INFO CA RMS: 1.187 ppm Count: 50 Average Difference: 0.191 +/- 1.184 ppm DATA CS_STAT_INFO CB RMS: 1.072 ppm Count: 50 Average Difference: 0.077 +/- 1.080 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 50 Average Difference: 0.042 +/- 0.563 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.478 114.478 116.217 -1.739 RESID 10 (T): HA 4.249 4.249 4.588 -0.339 RESID 10 (T): C 171.741 171.741 175.177 -3.436 RESID 10 (T): CA 62.036 62.036 61.505 0.531 RESID 10 (T): CB 69.784 69.784 69.669 0.115 RESID 10 (T): H 8.118 8.118 8.249 -0.131 RESID 11 (K): N 124.759 124.759 121.251 3.508 RESID 11 (K): HA 4.171 4.171 4.285 -0.114 RESID 11 (K): C 172.964 172.964 177.656 -4.692 RESID 11 (K): CA 56.185 56.185 55.802 0.383 RESID 11 (K): CB 32.819 32.819 32.957 -0.138 RESID 11 (K): H 8.442 8.442 8.498 -0.056 RESID 12 (K): N 123.320 123.320 119.354 3.966 RESID 12 (K): HA 4.116 4.116 4.149 -0.033 RESID 12 (K): C 173.147 173.147 177.332 -4.185 RESID 12 (K): CA 56.308 56.308 58.255 -1.947 RESID 12 (K): CB 33.205 33.205 32.404 0.801 RESID 12 (K): H 8.239 8.239 8.271 -0.032 RESID 13 (Y): N 119.413 119.413 117.095 2.318 RESID 13 (Y): HA 4.412 4.412 4.598 -0.186 RESID 13 (Y): C 172.016 172.016 174.603 -2.587 RESID 13 (Y): CA 57.378 57.378 57.537 -0.159 RESID 13 (Y): CB 39.946 39.946 41.254 -1.308 RESID 13 (Y): H 8.286 8.286 7.698 0.588 RESID 14 (D): N 120.647 120.647 123.219 -2.572 RESID 14 (D): HA 4.687 4.687 4.915 -0.228 RESID 14 (D): C 173.276 173.276 174.916 -1.640 RESID 14 (D): CA 52.636 52.636 54.587 -1.951 RESID 14 (D): CB 40.205 40.205 41.663 -1.458 RESID 14 (D): H 8.611 8.611 8.536 0.075 RESID 15 (L): N 126.198 126.198 126.266 -0.068 RESID 15 (L): HA 3.733 3.733 4.745 -1.012 RESID 15 (L): C 175.592 175.592 177.187 -1.595 RESID 15 (L): CA 53.375 53.375 53.826 -0.451 RESID 15 (L): CB 39.946 39.946 41.084 -1.138 RESID 15 (L): H 8.877 8.877 8.406 0.471 RESID 16 (S): N 116.464 116.464 117.910 -1.446 RESID 16 (S): HA 4.142 4.142 4.089 0.053 RESID 16 (S): C 173.247 173.247 174.197 -0.950 RESID 16 (S): CA 61.699 61.699 60.981 0.718 RESID 16 (S): CB 62.708 62.708 63.557 -0.849 RESID 16 (S): H 8.132 8.132 8.303 -0.171 RESID 17 (K): N 118.179 118.179 118.810 -0.631 RESID 17 (K): HA 4.501 4.501 4.618 -0.117 RESID 17 (K): C 175.079 175.079 175.528 -0.449 RESID 17 (K): CA 55.194 55.194 56.029 -0.835 RESID 17 (K): CB 32.053 32.053 33.671 -1.618 RESID 17 (K): H 8.496 8.496 8.137 0.359 RESID 18 (W): N 121.857 121.857 124.542 -2.685 RESID 18 (W): HA 4.592 4.592 5.020 -0.428 RESID 18 (W): C 174.862 174.862 175.920 -1.058 RESID 18 (W): CA 58.185 58.185 55.170 3.015 RESID 18 (W): CB 28.632 28.632 32.172 -3.540 RESID 18 (W): H 7.830 7.830 8.630 -0.800 RESID 19 (K): N 123.014 123.014 119.401 3.613 RESID 19 (K): HA 4.545 4.545 4.702 -0.157 RESID 19 (K): C 175.094 175.094 177.098 -2.004 RESID 19 (K): CA 55.269 55.269 54.078 1.191 RESID 19 (K): CB 33.091 33.091 33.734 -0.643 RESID 19 (K): H 9.533 9.533 9.550 -0.017 RESID 20 (Y): N 124.553 124.553 125.275 -0.722 RESID 20 (Y): HA 4.015 4.015 4.067 -0.052 RESID 20 (Y): C 174.531 174.531 177.164 -2.633 RESID 20 (Y): CA 63.137 63.137 62.861 0.276 RESID 20 (Y): CB 38.114 38.114 38.274 -0.160 RESID 20 (Y): H 9.400 9.400 9.116 0.284 RESID 21 (A): N 117.974 117.974 121.838 -3.864 RESID 21 (A): HA 3.817 3.817 4.011 -0.194 RESID 21 (A): C 176.314 176.314 179.000 -2.686 RESID 21 (A): CA 55.352 55.352 55.547 -0.195 RESID 21 (A): CB 18.607 18.607 17.436 1.171 RESID 21 (A): H 8.991 8.991 8.494 0.497 RESID 22 (E): N 115.300 115.300 119.191 -3.891 RESID 22 (E): HA 4.107 4.107 3.973 0.134 RESID 22 (E): C 177.380 177.380 179.109 -1.729 RESID 22 (E): CA 58.430 58.430 58.822 -0.392 RESID 22 (E): CB 29.870 29.870 28.696 1.174 RESID 22 (E): H 6.842 6.842 8.527 -1.685 RESID 23 (L): N 122.086 122.086 121.887 0.199 RESID 23 (L): HA 4.166 4.166 4.202 -0.036 RESID 23 (L): C 174.830 174.830 179.076 -4.246 RESID 23 (L): CA 58.643 58.643 58.367 0.276 RESID 23 (L): CB 43.111 43.111 41.988 1.123 RESID 23 (L): H 7.906 7.906 8.599 -0.693 RESID 24 (R): N 117.974 117.974 119.028 -1.054 RESID 24 (R): HA 3.659 3.659 3.746 -0.087 RESID 24 (R): C 175.240 175.240 178.264 -3.024 RESID 24 (R): CA 59.031 59.031 59.824 -0.793 RESID 24 (R): CB 29.834 29.834 29.846 -0.013 RESID 24 (R): H 8.220 8.220 7.934 0.286 RESID 25 (D): N 118.179 118.179 118.319 -0.140 RESID 25 (D): HA 4.386 4.386 4.372 0.014 RESID 25 (D): C 176.554 176.554 178.489 -1.935 RESID 25 (D): CA 57.287 57.287 57.416 -0.130 RESID 25 (D): CB 40.042 40.042 40.781 -0.739 RESID 25 (D): H 8.482 8.482 8.204 0.278 RESID 26 (T): N 118.385 118.385 116.541 1.844 RESID 26 (T): HA 3.900 3.900 4.028 -0.128 RESID 26 (T): C 173.365 173.365 176.927 -3.562 RESID 26 (T): CA 67.774 67.774 66.463 1.311 RESID 26 (T): CB 67.779 67.779 69.134 -1.355 RESID 26 (T): H 7.930 7.930 8.337 -0.407 RESID 27 (I): N 122.497 122.497 119.561 2.936 RESID 27 (I): HA 3.645 3.645 3.891 -0.246 RESID 27 (I): C 174.485 174.485 176.103 -1.618 RESID 27 (I): CA 64.618 64.618 63.447 1.171 RESID 27 (I): CB 37.652 37.652 38.154 -0.502 RESID 27 (I): H 8.145 8.145 7.948 0.197 RESID 28 (N): N 115.095 115.095 115.707 -0.612 RESID 28 (N): HA 4.622 4.622 4.730 -0.108 RESID 28 (N): C 173.902 173.902 176.139 -2.237 RESID 28 (N): CA 54.429 54.429 54.187 0.242 RESID 28 (N): CB 39.169 39.169 39.527 -0.358 RESID 28 (N): H 7.700 7.700 8.102 -0.402 RESID 29 (T): N 107.692 107.692 110.852 -3.160 RESID 29 (T): HA 4.606 4.606 4.567 0.039 RESID 29 (T): C 172.290 172.290 175.253 -2.963 RESID 29 (T): CA 62.629 62.629 62.480 0.149 RESID 29 (T): CB 72.232 72.232 69.957 2.275 RESID 29 (T): H 7.592 7.592 8.100 -0.508 RESID 30 (S): N 117.670 117.670 118.092 -0.422 RESID 30 (S): HA 4.298 4.298 4.633 -0.335 RESID 30 (S): C 172.473 172.473 173.009 -0.536 RESID 30 (S): CA 59.633 59.633 58.382 1.251 RESID 30 (S): CB 64.278 64.278 64.738 -0.460 RESID 30 (S): H 8.701 8.701 8.229 0.472 RESID 31 (C): N 121.263 121.263 119.628 1.635 RESID 31 (C): HA 4.781 4.781 4.635 0.146 RESID 31 (C): C 170.861 170.861 172.335 -1.474 RESID 31 (C): CA 57.405 57.405 58.815 -1.410 RESID 31 (C): CB 28.303 28.303 29.095 -0.792 RESID 31 (C): H 8.719 8.719 8.492 0.227 RESID 32 (D): N 124.542 124.542 126.908 -2.366 RESID 32 (D): HA 4.622 4.622 4.700 -0.078 RESID 32 (D): C 172.541 172.541 176.339 -3.798 RESID 32 (D): CA 53.154 53.154 54.039 -0.885 RESID 32 (D): CB 41.241 41.241 43.005 -1.764 RESID 32 (D): H 8.551 8.551 8.322 0.229 RESID 33 (I): N 125.170 125.170 121.864 3.306 RESID 33 (I): HA 3.694 3.694 3.552 0.142 RESID 33 (I): C 175.743 175.743 176.905 -1.162 RESID 33 (I): CA 64.736 64.736 64.141 0.595 RESID 33 (I): CB 37.815 37.815 37.778 0.037 RESID 33 (I): H 8.464 8.464 8.599 -0.135 RESID 34 (E): N 121.058 121.058 119.295 1.763 RESID 34 (E): HA 4.142 4.142 3.779 0.363 RESID 34 (E): C 176.406 176.406 178.287 -1.881 RESID 34 (E): CA 59.111 59.111 58.589 0.522 RESID 34 (E): CB 29.722 29.722 28.742 0.980 RESID 34 (E): H 8.186 8.186 7.810 0.376 RESID 35 (L): N 124.965 124.965 121.233 3.732 RESID 35 (L): HA 3.635 3.635 3.878 -0.243 RESID 35 (L): C 176.399 176.399 178.872 -2.473 RESID 35 (L): CA 57.029 57.029 57.414 -0.386 RESID 35 (L): CB 40.982 40.982 41.154 -0.172 RESID 35 (L): H 7.849 7.849 7.851 -0.002 RESID 36 (L): N 120.453 120.453 117.920 2.533 RESID 36 (L): HA 3.679 3.679 3.746 -0.067 RESID 36 (L): C 176.280 176.280 178.824 -2.544 RESID 36 (L): CA 58.735 58.735 58.009 0.726 RESID 36 (L): CB 42.469 42.469 40.678 1.791 RESID 36 (L): H 8.867 8.867 8.647 0.220 RESID 37 (A): N 120.030 120.030 121.959 -1.929 RESID 37 (A): HA 4.008 4.008 3.730 0.278 RESID 37 (A): C 177.606 177.606 178.960 -1.354 RESID 37 (A): CA 55.101 55.101 54.998 0.103 RESID 37 (A): CB 17.641 17.641 17.743 -0.102 RESID 37 (A): H 7.624 7.624 7.833 -0.209 RESID 38 (A): N 121.675 121.675 120.545 1.130 RESID 38 (A): HA 4.110 4.110 3.819 0.291 RESID 38 (A): C 178.452 178.452 178.621 -0.169 RESID 38 (A): CA 54.829 54.829 54.985 -0.156 RESID 38 (A): CB 18.008 18.008 18.039 -0.031 RESID 38 (A): H 7.681 7.681 8.303 -0.622 RESID 39 (C): N 119.413 119.413 118.109 1.304 RESID 39 (C): HA 3.745 3.745 3.941 -0.196 RESID 39 (C): C 173.860 173.860 176.863 -3.003 RESID 39 (C): CA 63.819 63.819 63.019 0.800 RESID 39 (C): CB 27.310 27.310 26.398 0.912 RESID 39 (C): H 8.806 8.806 8.044 0.762 RESID 40 (R): N 119.824 119.824 120.224 -0.400 RESID 40 (R): HA 3.919 3.919 3.799 0.120 RESID 40 (R): C 176.108 176.108 178.240 -2.132 RESID 40 (R): CA 60.532 60.532 59.962 0.570 RESID 40 (R): CB 29.846 29.846 30.017 -0.171 RESID 40 (R): H 8.382 8.382 8.487 -0.105 RESID 41 (E): N 119.618 119.618 118.435 1.183 RESID 41 (E): HA 4.087 4.087 3.814 0.273 RESID 41 (E): C 171.786 171.786 179.313 -7.527 RESID 41 (E): CA 59.200 59.200 59.325 -0.125 RESID 41 (E): CB 29.277 29.277 28.960 0.317 RESID 41 (E): H 7.949 7.949 8.047 -0.098 RESID 42 (E): N 121.469 121.469 119.301 2.168 RESID 42 (E): HA 4.310 4.310 4.088 0.222 RESID 42 (E): C 173.408 173.408 179.133 -5.725 RESID 42 (E): CA 58.259 58.259 59.348 -1.089 RESID 42 (E): CB 28.142 28.142 29.342 -1.200 RESID 42 (E): H 7.980 7.980 8.514 -0.534 RESID 43 (F): N 119.824 119.824 120.364 -0.540 RESID 43 (F): HA 4.114 4.114 4.191 -0.077 RESID 43 (F): C 175.299 175.299 178.048 -2.749 RESID 43 (F): CA 61.663 61.663 62.101 -0.438 RESID 43 (F): CB 39.207 39.207 38.632 0.576 RESID 43 (F): H 8.717 8.717 8.696 0.021 RESID 44 (H): N 116.534 116.534 118.049 -1.515 RESID 44 (H): HA 4.281 4.281 4.271 0.010 RESID 44 (H): C 174.771 174.771 178.039 -3.268 RESID 44 (H): CA 59.537 59.537 59.758 -0.221 RESID 44 (H): CB 29.502 29.502 29.401 0.101 RESID 44 (H): H 8.105 8.105 8.731 -0.626 RESID 45 (R): N 120.875 120.875 120.041 0.834 RESID 45 (R): HA 3.923 3.923 4.032 -0.109 RESID 45 (R): C 176.310 176.310 178.451 -2.141 RESID 45 (R): CA 59.766 59.766 59.565 0.202 RESID 45 (R): CB 30.279 30.279 30.381 -0.102 RESID 45 (R): H 8.278 8.278 8.406 -0.128 RESID 46 (R): N 116.740 116.740 120.586 -3.846 RESID 46 (R): HA 3.959 3.959 4.161 -0.202 RESID 46 (R): C 176.046 176.046 179.094 -3.048 RESID 46 (R): CA 58.834 58.834 59.183 -0.349 RESID 46 (R): CB 29.858 29.858 29.661 0.197 RESID 46 (R): H 8.068 8.068 8.387 -0.319 RESID 47 (L): N 120.441 120.441 119.422 1.019 RESID 47 (L): HA 3.931 3.931 4.231 -0.300 RESID 47 (L): CA 59.766 59.766 57.725 2.041 RESID 47 (L): CB 41.625 41.625 41.028 0.597 RESID 47 (L): H 7.868 7.868 8.774 -0.906 RESID 48 (K): N 119.413 119.413 121.175 -1.762 RESID 48 (K): HA 4.079 4.079 4.132 -0.053 RESID 48 (K): C 176.354 176.354 178.971 -2.617 RESID 48 (K): CA 58.157 58.157 60.136 -1.979 RESID 48 (K): CB 32.064 32.064 32.579 -0.515 RESID 48 (K): H 7.784 7.784 7.971 -0.187 RESID 49 (V): N 119.618 119.618 117.540 2.078 RESID 49 (V): HA 3.828 3.828 3.846 -0.018 RESID 49 (V): C 174.195 174.195 178.063 -3.868 RESID 49 (V): CA 64.919 64.919 65.994 -1.075 RESID 49 (V): CB 32.309 32.309 31.327 0.982 RESID 49 (V): H 7.767 7.767 8.138 -0.371 RESID 50 (Y): N 122.497 122.497 120.860 1.637 RESID 50 (Y): HA 4.164 4.164 4.161 0.003 RESID 50 (Y): CA 59.302 59.302 62.366 -3.064 RESID 50 (Y): CB 38.286 38.286 38.395 -0.109 RESID 50 (Y): H 8.142 8.142 8.590 -0.448 RESID 51 (H): N 119.002 119.002 119.148 -0.146 RESID 51 (H): HA 4.220 4.220 4.148 0.072 RESID 51 (H): C 174.214 174.214 176.285 -2.071 RESID 51 (H): CA 57.428 57.428 58.998 -1.571 RESID 51 (H): CB 30.099 30.099 30.274 -0.175 RESID 51 (H): H 8.427 8.427 8.186 0.241 RESID 52 (A): N 123.731 123.731 120.695 3.036 RESID 52 (A): HA 4.141 4.141 4.192 -0.051 RESID 52 (A): C 176.134 176.134 178.356 -2.222 RESID 52 (A): CA 54.098 54.098 52.932 1.166 RESID 52 (A): CB 18.195 18.195 18.771 -0.577 RESID 52 (A): H 8.072 8.072 7.899 0.173 RESID 53 (W): N 120.614 120.614 120.118 0.496 RESID 53 (W): HA 4.349 4.349 4.185 0.164 RESID 53 (W): C 173.394 173.394 177.037 -3.643 RESID 53 (W): CA 58.776 58.776 60.642 -1.866 RESID 53 (W): CB 28.661 28.661 29.593 -0.932 RESID 53 (W): H 8.045 8.045 8.026 0.019 RESID 54 (K): N 121.675 121.675 117.319 4.356 RESID 54 (K): HA 4.179 4.179 4.243 -0.064 RESID 54 (K): CA 56.089 56.089 56.758 -0.669 RESID 54 (K): CB 32.064 32.064 32.074 -0.010 RESID 54 (K): H 8.230 8.230 7.832 0.398 RESID 55 (S): N 114.683 114.683 114.295 0.388 RESID 55 (S): HA 4.163 4.163 4.214 -0.051 RESID 55 (S): C 177.387 177.387 174.490 2.897 RESID 55 (S): CA 59.440 59.440 58.583 0.857 RESID 55 (S): CB 63.319 63.319 63.541 -0.222 RESID 55 (S): H 7.920 7.920 8.070 -0.150 RESID 56 (K): N 122.086 122.086 124.989 -2.903 RESID 56 (K): HA 4.161 4.161 4.240 -0.079 RESID 56 (K): C 174.830 174.830 175.585 -0.755 RESID 56 (K): CA 57.069 57.069 56.238 0.831 RESID 56 (K): CB 32.787 32.787 32.061 0.726 RESID 56 (K): H 7.907 7.907 8.544 -0.637 RESID 57 (N): N 118.385 118.385 116.620 1.765 RESID 57 (N): HA 4.527 4.527 4.788 -0.261 RESID 57 (N): C 175.845 175.845 174.273 1.572 RESID 57 (N): CA 53.348 53.348 53.686 -0.338 RESID 57 (N): CB 38.842 38.842 40.320 -1.478 RESID 57 (N): H 8.019 8.019 7.549 0.470 RESID 58 (K): N 121.675 121.675 124.479 -2.804 RESID 58 (K): HA 4.195 4.195 4.317 -0.122 RESID 58 (K): C 175.343 175.343 175.737 -0.394 RESID 58 (K): CA 56.489 56.489 55.570 0.919 RESID 58 (K): CB 32.711 32.711 30.966 1.745 RESID 58 (K): H 8.039 8.039 8.755 -0.716 RESID 59 (K): N 123.434 123.434 122.188 1.246 RESID 59 (K): HA 4.225 4.225 4.172 0.053 RESID 59 (K): C 172.827 172.827 176.126 -3.299 RESID 59 (K): CA 56.213 56.213 56.232 -0.019 RESID 59 (K): CB 32.913 32.913 32.259 0.654 RESID 59 (K): H 8.348 8.348 7.691 0.657 N HA C CA CB H RESID 11 (K): 3.508 -0.114 -4.692 0.383 -0.138 -0.056 RESID 12 (K): 3.966 -0.033 -4.185 -1.947 0.801 -0.032 RESID 13 (Y): 2.318 -0.186 -2.587 -0.159 -1.308 0.588 RESID 14 (D): -2.572 -0.228 -1.640 -1.951 -1.458 0.075 RESID 15 (L): -0.068 -1.012 -1.595 -0.451 -1.138 0.471 RESID 16 (S): -1.446 0.053 -0.950 0.718 -0.849 -0.171 RESID 17 (K): -0.631 -0.117 -0.449 -0.835 -1.618 0.359 RESID 18 (W): -2.685 -0.428 -1.058 3.015 -3.540 -0.800 RESID 19 (K): 3.613 -0.157 -2.004 1.191 -0.643 -0.017 RESID 20 (Y): -0.722 -0.052 -2.633 0.276 -0.160 0.284 RESID 21 (A): -3.864 -0.194 -2.686 -0.195 1.171 0.497 RESID 22 (E): -3.891 0.134 -1.729 -0.392 1.174 -1.685 RESID 23 (L): 0.199 -0.036 -4.246 0.276 1.123 -0.693 RESID 24 (R): -1.054 -0.087 -3.024 -0.793 -0.013 0.286 RESID 25 (D): -0.140 0.014 -1.935 -0.130 -0.739 0.278 RESID 26 (T): 1.844 -0.128 -3.562 1.311 -1.355 -0.407 RESID 27 (I): 2.936 -0.246 -1.618 1.171 -0.502 0.197 RESID 28 (N): -0.612 -0.108 -2.237 0.242 -0.358 -0.402 RESID 29 (T): -3.160 0.039 -2.963 0.149 2.275 -0.508 RESID 30 (S): -0.422 -0.335 -0.536 1.251 -0.460 0.472 RESID 31 (C): 1.635 0.146 -1.474 -1.410 -0.792 0.227 RESID 32 (D): -2.366 -0.078 -3.798 -0.885 -1.764 0.229 RESID 33 (I): 3.306 0.142 -1.162 0.595 0.037 -0.135 RESID 34 (E): 1.763 0.363 -1.881 0.522 0.980 0.376 RESID 35 (L): 3.732 -0.243 -2.473 -0.386 -0.172 -0.002 RESID 36 (L): 2.533 -0.067 -2.544 0.726 1.791 0.220 RESID 37 (A): -1.929 0.278 -1.354 0.103 -0.102 -0.209 RESID 38 (A): 1.130 0.291 -0.169 -0.156 -0.031 -0.622 RESID 39 (C): 1.304 -0.196 -3.003 0.800 0.912 0.762 RESID 40 (R): -0.400 0.120 -2.132 0.570 -0.171 -0.105 RESID 41 (E): 1.183 0.273 -7.527 -0.125 0.317 -0.098 RESID 42 (E): 2.168 0.222 -5.725 -1.089 -1.200 -0.534 RESID 43 (F): -0.540 -0.077 -2.749 -0.438 0.576 0.021 RESID 44 (H): -1.515 0.010 -3.268 -0.221 0.101 -0.626 RESID 45 (R): 0.834 -0.109 -2.141 0.202 -0.102 -0.128 RESID 46 (R): -3.846 -0.202 -3.048 -0.349 0.197 -0.319 RESID 47 (L): 1.019 -0.300 ----- 2.041 0.597 -0.906 RESID 48 (K): -1.762 -0.053 -2.617 -1.979 -0.515 -0.187 RESID 49 (V): 2.078 -0.018 -3.868 -1.075 0.982 -0.371 RESID 50 (Y): 1.637 0.003 ----- -3.064 -0.109 -0.448 RESID 51 (H): -0.146 0.072 -2.071 -1.571 -0.175 0.241 RESID 52 (A): 3.036 -0.051 -2.222 1.166 -0.577 0.173 RESID 53 (W): 0.496 0.164 -3.643 -1.866 -0.932 0.019 RESID 54 (K): 4.356 -0.064 ----- -0.669 -0.010 0.398 RESID 55 (S): 0.388 -0.051 2.897 0.857 -0.222 -0.150 RESID 56 (K): -2.903 -0.079 -0.755 0.831 0.726 -0.637 RESID 57 (N): 1.765 -0.261 1.572 -0.338 -1.478 0.470 RESID 58 (K): -2.804 -0.122 -0.394 0.919 1.745 -0.716 RESID 59 (K): 1.246 0.053 -3.299 -0.019 0.654 0.657 DATA CS_STAT_INFO N RMS: 2.256 ppm Count: 50 Average Difference: -0.256 +/- 2.264 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 50 Average Difference: 0.068 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 2.861 ppm Count: 47 Average Difference: 2.311 +/- 1.705 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 50 Average Difference: 0.053 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 1.040 ppm Count: 50 Average Difference: 0.127 +/- 1.043 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 50 Average Difference: 0.076 +/- 0.472 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.478 114.478 113.952 0.526 RESID 10 (T): HA 4.249 4.249 4.513 -0.264 RESID 10 (T): C 171.741 171.741 174.170 -2.429 RESID 10 (T): CA 62.036 62.036 62.306 -0.270 RESID 10 (T): CB 69.784 69.784 69.893 -0.109 RESID 10 (T): H 8.118 8.118 8.412 -0.294 RESID 11 (K): N 124.759 124.759 119.816 4.943 RESID 11 (K): HA 4.171 4.171 4.524 -0.353 RESID 11 (K): C 172.964 172.964 176.498 -3.534 RESID 11 (K): CA 56.185 56.185 56.331 -0.146 RESID 11 (K): CB 32.819 32.819 33.998 -1.179 RESID 11 (K): H 8.442 8.442 8.375 0.067 RESID 12 (K): N 123.320 123.320 120.415 2.905 RESID 12 (K): HA 4.116 4.116 4.071 0.045 RESID 12 (K): C 173.147 173.147 177.097 -3.950 RESID 12 (K): CA 56.308 56.308 58.640 -2.332 RESID 12 (K): CB 33.205 33.205 33.143 0.062 RESID 12 (K): H 8.239 8.239 7.784 0.455 RESID 13 (Y): N 119.413 119.413 117.131 2.282 RESID 13 (Y): HA 4.412 4.412 4.602 -0.190 RESID 13 (Y): C 172.016 172.016 174.542 -2.526 RESID 13 (Y): CA 57.378 57.378 57.966 -0.588 RESID 13 (Y): CB 39.946 39.946 41.200 -1.254 RESID 13 (Y): H 8.286 8.286 8.075 0.211 RESID 14 (D): N 120.647 120.647 121.963 -1.316 RESID 14 (D): HA 4.687 4.687 4.880 -0.193 RESID 14 (D): C 173.276 173.276 175.401 -2.125 RESID 14 (D): CA 52.636 52.636 54.557 -1.921 RESID 14 (D): CB 40.205 40.205 42.216 -2.011 RESID 14 (D): H 8.611 8.611 8.540 0.071 RESID 15 (L): N 126.198 126.198 126.141 0.057 RESID 15 (L): HA 3.733 3.733 4.709 -0.976 RESID 15 (L): C 175.592 175.592 177.088 -1.496 RESID 15 (L): CA 53.375 53.375 53.967 -0.592 RESID 15 (L): CB 39.946 39.946 40.955 -1.009 RESID 15 (L): H 8.877 8.877 8.384 0.493 RESID 16 (S): N 116.464 116.464 118.018 -1.554 RESID 16 (S): HA 4.142 4.142 4.136 0.006 RESID 16 (S): C 173.247 173.247 174.260 -1.013 RESID 16 (S): CA 61.699 61.699 60.575 1.124 RESID 16 (S): CB 62.708 62.708 63.784 -1.076 RESID 16 (S): H 8.132 8.132 8.411 -0.279 RESID 17 (K): N 118.179 118.179 119.535 -1.356 RESID 17 (K): HA 4.501 4.501 4.613 -0.112 RESID 17 (K): C 175.079 175.079 175.626 -0.547 RESID 17 (K): CA 55.194 55.194 56.017 -0.823 RESID 17 (K): CB 32.053 32.053 33.721 -1.667 RESID 17 (K): H 8.496 8.496 8.269 0.227 RESID 18 (W): N 121.857 121.857 123.169 -1.312 RESID 18 (W): HA 4.592 4.592 4.965 -0.373 RESID 18 (W): C 174.862 174.862 175.947 -1.085 RESID 18 (W): CA 58.185 58.185 55.129 3.056 RESID 18 (W): CB 28.632 28.632 32.140 -3.508 RESID 18 (W): H 7.830 7.830 8.396 -0.566 RESID 19 (K): N 123.014 123.014 119.376 3.638 RESID 19 (K): HA 4.545 4.545 4.697 -0.152 RESID 19 (K): C 175.094 175.094 177.066 -1.972 RESID 19 (K): CA 55.269 55.269 54.072 1.197 RESID 19 (K): CB 33.091 33.091 33.783 -0.692 RESID 19 (K): H 9.533 9.533 9.509 0.024 RESID 20 (Y): N 124.553 124.553 125.187 -0.634 RESID 20 (Y): HA 4.015 4.015 4.050 -0.035 RESID 20 (Y): C 174.531 174.531 177.192 -2.661 RESID 20 (Y): CA 63.137 63.137 62.987 0.150 RESID 20 (Y): CB 38.114 38.114 38.329 -0.215 RESID 20 (Y): H 9.400 9.400 9.108 0.292 RESID 21 (A): N 117.974 117.974 121.898 -3.924 RESID 21 (A): HA 3.817 3.817 4.116 -0.299 RESID 21 (A): C 176.314 176.314 179.012 -2.698 RESID 21 (A): CA 55.352 55.352 55.578 -0.226 RESID 21 (A): CB 18.607 18.607 17.460 1.147 RESID 21 (A): H 8.991 8.991 8.521 0.470 RESID 22 (E): N 115.300 115.300 119.223 -3.923 RESID 22 (E): HA 4.107 4.107 3.984 0.123 RESID 22 (E): C 177.380 177.380 179.118 -1.738 RESID 22 (E): CA 58.430 58.430 58.837 -0.407 RESID 22 (E): CB 29.870 29.870 28.699 1.171 RESID 22 (E): H 6.842 6.842 8.540 -1.698 RESID 23 (L): N 122.086 122.086 122.109 -0.023 RESID 23 (L): HA 4.166 4.166 4.183 -0.017 RESID 23 (L): C 174.830 174.830 179.114 -4.284 RESID 23 (L): CA 58.643 58.643 58.671 -0.028 RESID 23 (L): CB 43.111 43.111 42.017 1.094 RESID 23 (L): H 7.906 7.906 8.559 -0.653 RESID 24 (R): N 117.974 117.974 118.983 -1.009 RESID 24 (R): HA 3.659 3.659 3.726 -0.067 RESID 24 (R): C 175.240 175.240 178.337 -3.097 RESID 24 (R): CA 59.031 59.031 59.850 -0.819 RESID 24 (R): CB 29.834 29.834 29.942 -0.108 RESID 24 (R): H 8.220 8.220 7.947 0.273 RESID 25 (D): N 118.179 118.179 118.187 -0.008 RESID 25 (D): HA 4.386 4.386 4.389 -0.003 RESID 25 (D): C 176.554 176.554 178.447 -1.893 RESID 25 (D): CA 57.287 57.287 57.510 -0.223 RESID 25 (D): CB 40.042 40.042 40.754 -0.712 RESID 25 (D): H 8.482 8.482 8.286 0.196 RESID 26 (T): N 118.385 118.385 116.434 1.951 RESID 26 (T): HA 3.900 3.900 4.080 -0.180 RESID 26 (T): C 173.365 173.365 176.931 -3.566 RESID 26 (T): CA 67.774 67.774 67.017 0.757 RESID 26 (T): CB 67.779 67.779 69.052 -1.273 RESID 26 (T): H 7.930 7.930 8.419 -0.489 RESID 27 (I): N 122.497 122.497 119.324 3.173 RESID 27 (I): HA 3.645 3.645 3.869 -0.225 RESID 27 (I): C 174.485 174.485 175.993 -1.508 RESID 27 (I): CA 64.618 64.618 63.409 1.209 RESID 27 (I): CB 37.652 37.652 37.982 -0.330 RESID 27 (I): H 8.145 8.145 7.934 0.211 RESID 28 (N): N 115.095 115.095 115.697 -0.602 RESID 28 (N): HA 4.622 4.622 4.727 -0.105 RESID 28 (N): C 173.902 173.902 176.136 -2.234 RESID 28 (N): CA 54.429 54.429 54.184 0.245 RESID 28 (N): CB 39.169 39.169 39.530 -0.361 RESID 28 (N): H 7.700 7.700 8.096 -0.396 RESID 29 (T): N 107.692 107.692 110.449 -2.757 RESID 29 (T): HA 4.606 4.606 4.562 0.044 RESID 29 (T): C 172.290 172.290 175.276 -2.986 RESID 29 (T): CA 62.629 62.629 62.411 0.218 RESID 29 (T): CB 72.232 72.232 69.838 2.394 RESID 29 (T): H 7.592 7.592 8.134 -0.542 RESID 30 (S): N 117.670 117.670 118.115 -0.445 RESID 30 (S): HA 4.298 4.298 4.638 -0.340 RESID 30 (S): C 172.473 172.473 172.835 -0.362 RESID 30 (S): CA 59.633 59.633 58.920 0.713 RESID 30 (S): CB 64.278 64.278 64.524 -0.246 RESID 30 (S): H 8.701 8.701 8.097 0.604 RESID 31 (C): N 121.263 121.263 119.371 1.892 RESID 31 (C): HA 4.781 4.781 4.634 0.147 RESID 31 (C): C 170.861 170.861 172.397 -1.536 RESID 31 (C): CA 57.405 57.405 59.264 -1.859 RESID 31 (C): CB 28.303 28.303 28.583 -0.280 RESID 31 (C): H 8.719 8.719 8.392 0.327 RESID 32 (D): N 124.542 124.542 127.084 -2.542 RESID 32 (D): HA 4.622 4.622 4.752 -0.130 RESID 32 (D): C 172.541 172.541 176.669 -4.128 RESID 32 (D): CA 53.154 53.154 54.113 -0.959 RESID 32 (D): CB 41.241 41.241 42.997 -1.756 RESID 32 (D): H 8.551 8.551 8.223 0.328 RESID 33 (I): N 125.170 125.170 121.905 3.265 RESID 33 (I): HA 3.694 3.694 3.548 0.146 RESID 33 (I): C 175.743 175.743 176.930 -1.187 RESID 33 (I): CA 64.736 64.736 64.172 0.563 RESID 33 (I): CB 37.815 37.815 37.767 0.048 RESID 33 (I): H 8.464 8.464 8.603 -0.139 RESID 34 (E): N 121.058 121.058 119.226 1.832 RESID 34 (E): HA 4.142 4.142 3.774 0.368 RESID 34 (E): C 176.406 176.406 178.334 -1.928 RESID 34 (E): CA 59.111 59.111 58.592 0.519 RESID 34 (E): CB 29.722 29.722 28.676 1.046 RESID 34 (E): H 8.186 8.186 7.798 0.388 RESID 35 (L): N 124.965 124.965 121.266 3.699 RESID 35 (L): HA 3.635 3.635 3.953 -0.318 RESID 35 (L): C 176.399 176.399 178.892 -2.493 RESID 35 (L): CA 57.029 57.029 57.448 -0.419 RESID 35 (L): CB 40.982 40.982 41.193 -0.211 RESID 35 (L): H 7.849 7.849 7.919 -0.070 RESID 36 (L): N 120.453 120.453 117.965 2.488 RESID 36 (L): HA 3.679 3.679 3.756 -0.077 RESID 36 (L): C 176.280 176.280 178.821 -2.541 RESID 36 (L): CA 58.735 58.735 58.012 0.723 RESID 36 (L): CB 42.469 42.469 40.702 1.767 RESID 36 (L): H 8.867 8.867 8.595 0.272 RESID 37 (A): N 120.030 120.030 121.986 -1.956 RESID 37 (A): HA 4.008 4.008 3.727 0.281 RESID 37 (A): C 177.606 177.606 178.990 -1.384 RESID 37 (A): CA 55.101 55.101 55.003 0.098 RESID 37 (A): CB 17.641 17.641 17.744 -0.103 RESID 37 (A): H 7.624 7.624 7.856 -0.232 RESID 38 (A): N 121.675 121.675 120.898 0.777 RESID 38 (A): HA 4.110 4.110 3.820 0.290 RESID 38 (A): C 178.452 178.452 178.644 -0.192 RESID 38 (A): CA 54.829 54.829 55.168 -0.339 RESID 38 (A): CB 18.008 18.008 18.030 -0.022 RESID 38 (A): H 7.681 7.681 8.291 -0.610 RESID 39 (C): N 119.413 119.413 117.696 1.717 RESID 39 (C): HA 3.745 3.745 3.844 -0.099 RESID 39 (C): C 173.860 173.860 176.710 -2.850 RESID 39 (C): CA 63.819 63.819 63.506 0.313 RESID 39 (C): CB 27.310 27.310 27.428 -0.118 RESID 39 (C): H 8.806 8.806 7.994 0.812 RESID 40 (R): N 119.824 119.824 120.089 -0.265 RESID 40 (R): HA 3.919 3.919 3.777 0.142 RESID 40 (R): C 176.108 176.108 178.126 -2.018 RESID 40 (R): CA 60.532 60.532 59.858 0.674 RESID 40 (R): CB 29.846 29.846 29.923 -0.077 RESID 40 (R): H 8.382 8.382 8.470 -0.088 RESID 41 (E): N 119.618 119.618 118.452 1.166 RESID 41 (E): HA 4.087 4.087 3.828 0.259 RESID 41 (E): C 171.786 171.786 179.266 -7.480 RESID 41 (E): CA 59.200 59.200 59.440 -0.240 RESID 41 (E): CB 29.277 29.277 28.985 0.292 RESID 41 (E): H 7.949 7.949 8.063 -0.114 RESID 42 (E): N 121.469 121.469 119.411 2.058 RESID 42 (E): HA 4.310 4.310 4.078 0.232 RESID 42 (E): C 173.408 173.408 179.310 -5.902 RESID 42 (E): CA 58.259 58.259 59.171 -0.912 RESID 42 (E): CB 28.142 28.142 29.307 -1.165 RESID 42 (E): H 7.980 7.980 8.186 -0.206 RESID 43 (F): N 119.824 119.824 120.473 -0.649 RESID 43 (F): HA 4.114 4.114 4.127 -0.013 RESID 43 (F): C 175.299 175.299 177.994 -2.695 RESID 43 (F): CA 61.663 61.663 62.547 -0.884 RESID 43 (F): CB 39.207 39.207 38.726 0.481 RESID 43 (F): H 8.717 8.717 8.681 0.036 RESID 44 (H): N 116.534 116.534 118.142 -1.608 RESID 44 (H): HA 4.281 4.281 4.231 0.050 RESID 44 (H): C 174.771 174.771 178.001 -3.230 RESID 44 (H): CA 59.537 59.537 59.789 -0.252 RESID 44 (H): CB 29.502 29.502 29.398 0.104 RESID 44 (H): H 8.105 8.105 8.835 -0.730 RESID 45 (R): N 120.875 120.875 119.783 1.092 RESID 45 (R): HA 3.923 3.923 4.042 -0.119 RESID 45 (R): C 176.310 176.310 178.422 -2.112 RESID 45 (R): CA 59.766 59.766 59.324 0.442 RESID 45 (R): CB 30.279 30.279 30.292 -0.013 RESID 45 (R): H 8.278 8.278 8.471 -0.193 RESID 46 (R): N 116.740 116.740 120.391 -3.651 RESID 46 (R): HA 3.959 3.959 4.012 -0.053 RESID 46 (R): C 176.046 176.046 178.824 -2.778 RESID 46 (R): CA 58.834 58.834 59.496 -0.662 RESID 46 (R): CB 29.858 29.858 29.886 -0.028 RESID 46 (R): H 8.068 8.068 8.177 -0.109 RESID 47 (L): N 120.441 120.441 119.525 0.916 RESID 47 (L): HA 3.931 3.931 4.048 -0.117 RESID 47 (L): CA 59.766 59.766 58.116 1.650 RESID 47 (L): CB 41.625 41.625 41.599 0.026 RESID 47 (L): H 7.868 7.868 8.622 -0.754 RESID 48 (K): N 119.413 119.413 120.637 -1.224 RESID 48 (K): HA 4.079 4.079 4.052 0.027 RESID 48 (K): C 176.354 176.354 178.963 -2.609 RESID 48 (K): CA 58.157 58.157 60.038 -1.881 RESID 48 (K): CB 32.064 32.064 32.540 -0.476 RESID 48 (K): H 7.784 7.784 7.993 -0.209 RESID 49 (V): N 119.618 119.618 117.356 2.262 RESID 49 (V): HA 3.828 3.828 3.815 0.013 RESID 49 (V): C 174.195 174.195 177.369 -3.174 RESID 49 (V): CA 64.919 64.919 65.438 -0.519 RESID 49 (V): CB 32.309 32.309 30.946 1.363 RESID 49 (V): H 7.767 7.767 7.997 -0.230 RESID 50 (Y): N 122.497 122.497 120.906 1.591 RESID 50 (Y): HA 4.164 4.164 3.529 0.635 RESID 50 (Y): CA 59.302 59.302 62.022 -2.720 RESID 50 (Y): CB 38.286 38.286 38.315 -0.029 RESID 50 (Y): H 8.142 8.142 8.306 -0.164 RESID 51 (H): N 119.002 119.002 117.850 1.152 RESID 51 (H): HA 4.220 4.220 4.249 -0.029 RESID 51 (H): C 174.214 174.214 176.963 -2.749 RESID 51 (H): CA 57.428 57.428 58.538 -1.111 RESID 51 (H): CB 30.099 30.099 30.387 -0.288 RESID 51 (H): H 8.427 8.427 8.080 0.347 RESID 52 (A): N 123.731 123.731 123.134 0.597 RESID 52 (A): HA 4.141 4.141 4.168 -0.027 RESID 52 (A): C 176.134 176.134 179.970 -3.836 RESID 52 (A): CA 54.098 54.098 54.649 -0.551 RESID 52 (A): CB 18.195 18.195 18.085 0.110 RESID 52 (A): H 8.072 8.072 7.959 0.113 RESID 53 (W): N 120.614 120.614 118.087 2.527 RESID 53 (W): HA 4.349 4.349 4.277 0.072 RESID 53 (W): C 173.394 173.394 178.634 -5.240 RESID 53 (W): CA 58.776 58.776 59.633 -0.857 RESID 53 (W): CB 28.661 28.661 28.207 0.454 RESID 53 (W): H 8.045 8.045 8.401 -0.356 RESID 54 (K): N 121.675 121.675 116.163 5.512 RESID 54 (K): HA 4.179 4.179 4.046 0.133 RESID 54 (K): CA 56.089 56.089 56.161 -0.072 RESID 54 (K): CB 32.064 32.064 32.405 -0.341 RESID 54 (K): H 8.230 8.230 7.422 0.808 RESID 55 (S): N 114.683 114.683 112.942 1.741 RESID 55 (S): HA 4.163 4.163 4.216 -0.053 RESID 55 (S): C 177.387 177.387 174.862 2.525 RESID 55 (S): CA 59.440 59.440 58.786 0.654 RESID 55 (S): CB 63.319 63.319 62.993 0.326 RESID 55 (S): H 7.920 7.920 7.800 0.120 RESID 56 (K): N 122.086 122.086 123.692 -1.606 RESID 56 (K): HA 4.161 4.161 4.295 -0.134 RESID 56 (K): C 174.830 174.830 176.553 -1.723 RESID 56 (K): CA 57.069 57.069 57.672 -0.603 RESID 56 (K): CB 32.787 32.787 33.209 -0.422 RESID 56 (K): H 7.907 7.907 8.755 -0.848 RESID 57 (N): N 118.385 118.385 114.389 3.996 RESID 57 (N): HA 4.527 4.527 4.749 -0.222 RESID 57 (N): C 175.845 175.845 173.502 2.343 RESID 57 (N): CA 53.348 53.348 52.640 0.708 RESID 57 (N): CB 38.842 38.842 39.560 -0.718 RESID 57 (N): H 8.019 8.019 7.827 0.192 RESID 58 (K): N 121.675 121.675 119.064 2.611 RESID 58 (K): HA 4.195 4.195 4.436 -0.241 RESID 58 (K): C 175.343 175.343 175.774 -0.431 RESID 58 (K): CA 56.489 56.489 55.826 0.663 RESID 58 (K): CB 32.711 32.711 32.697 0.014 RESID 58 (K): H 8.039 8.039 8.448 -0.409 RESID 59 (K): N 123.434 123.434 121.426 2.008 RESID 59 (K): HA 4.225 4.225 4.435 -0.210 RESID 59 (K): C 172.827 172.827 176.768 -3.941 RESID 59 (K): CA 56.213 56.213 55.855 0.358 RESID 59 (K): CB 32.913 32.913 32.543 0.370 RESID 59 (K): H 8.348 8.348 8.159 0.189 N HA C CA CB H RESID 11 (K): 4.943 -0.353 -3.534 -0.146 -1.179 0.067 RESID 12 (K): 2.905 0.045 -3.950 -2.332 0.062 0.455 RESID 13 (Y): 2.282 -0.190 -2.526 -0.588 -1.254 0.211 RESID 14 (D): -1.316 -0.193 -2.125 -1.921 -2.011 0.071 RESID 15 (L): 0.057 -0.976 -1.496 -0.592 -1.009 0.493 RESID 16 (S): -1.554 0.006 -1.013 1.124 -1.076 -0.279 RESID 17 (K): -1.356 -0.112 -0.547 -0.823 -1.667 0.227 RESID 18 (W): -1.312 -0.373 -1.085 3.056 -3.508 -0.566 RESID 19 (K): 3.638 -0.152 -1.972 1.197 -0.692 0.024 RESID 20 (Y): -0.634 -0.035 -2.661 0.150 -0.215 0.292 RESID 21 (A): -3.924 -0.299 -2.698 -0.226 1.147 0.470 RESID 22 (E): -3.923 0.123 -1.738 -0.407 1.171 -1.698 RESID 23 (L): -0.023 -0.017 -4.284 -0.028 1.094 -0.653 RESID 24 (R): -1.009 -0.067 -3.097 -0.819 -0.108 0.273 RESID 25 (D): -0.008 -0.003 -1.893 -0.223 -0.712 0.196 RESID 26 (T): 1.951 -0.180 -3.566 0.757 -1.273 -0.489 RESID 27 (I): 3.173 -0.225 -1.508 1.209 -0.330 0.211 RESID 28 (N): -0.602 -0.105 -2.234 0.245 -0.361 -0.396 RESID 29 (T): -2.757 0.044 -2.986 0.218 2.394 -0.542 RESID 30 (S): -0.445 -0.340 -0.362 0.713 -0.246 0.604 RESID 31 (C): 1.892 0.147 -1.536 -1.859 -0.280 0.327 RESID 32 (D): -2.542 -0.130 -4.128 -0.959 -1.756 0.328 RESID 33 (I): 3.265 0.146 -1.187 0.563 0.048 -0.139 RESID 34 (E): 1.832 0.368 -1.928 0.519 1.046 0.388 RESID 35 (L): 3.699 -0.318 -2.493 -0.419 -0.211 -0.070 RESID 36 (L): 2.488 -0.077 -2.541 0.723 1.767 0.272 RESID 37 (A): -1.956 0.281 -1.384 0.098 -0.103 -0.232 RESID 38 (A): 0.777 0.290 -0.192 -0.339 -0.022 -0.610 RESID 39 (C): 1.717 -0.099 -2.850 0.313 -0.118 0.812 RESID 40 (R): -0.265 0.142 -2.018 0.674 -0.077 -0.088 RESID 41 (E): 1.166 0.259 -7.480 -0.240 0.292 -0.114 RESID 42 (E): 2.058 0.232 -5.902 -0.912 -1.165 -0.206 RESID 43 (F): -0.649 -0.013 -2.695 -0.884 0.481 0.036 RESID 44 (H): -1.608 0.050 -3.230 -0.252 0.104 -0.730 RESID 45 (R): 1.092 -0.119 -2.112 0.442 -0.013 -0.193 RESID 46 (R): -3.651 -0.053 -2.778 -0.662 -0.028 -0.109 RESID 47 (L): 0.916 -0.117 ----- 1.650 0.026 -0.754 RESID 48 (K): -1.224 0.027 -2.609 -1.881 -0.476 -0.209 RESID 49 (V): 2.262 0.013 -3.174 -0.519 1.363 -0.230 RESID 50 (Y): 1.591 0.635 ----- -2.720 -0.029 -0.164 RESID 51 (H): 1.152 -0.029 -2.749 -1.111 -0.288 0.347 RESID 52 (A): 0.597 -0.027 -3.836 -0.551 0.110 0.113 RESID 53 (W): 2.527 0.072 -5.240 -0.857 0.454 -0.356 RESID 54 (K): 5.512 0.133 ----- -0.072 -0.341 0.808 RESID 55 (S): 1.741 -0.053 2.525 0.654 0.326 0.120 RESID 56 (K): -1.606 -0.134 -1.723 -0.603 -0.422 -0.848 RESID 57 (N): 3.996 -0.222 2.343 0.708 -0.718 0.192 RESID 58 (K): 2.611 -0.241 -0.431 0.663 0.014 -0.409 RESID 59 (K): 2.008 -0.210 -3.941 0.358 0.370 0.189 DATA CS_STAT_INFO N RMS: 2.319 ppm Count: 50 Average Difference: -0.640 +/- 2.252 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 50 Average Difference: 0.054 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 2.920 ppm Count: 47 Average Difference: 2.362 +/- 1.735 ppm DATA CS_STAT_INFO CA RMS: 1.030 ppm Count: 50 Average Difference: 0.144 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 0.994 ppm Count: 50 Average Difference: 0.191 +/- 0.986 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 50 Average Difference: 0.057 +/- 0.462 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.478 114.478 113.541 0.937 RESID 10 (T): HA 4.249 4.249 4.514 -0.265 RESID 10 (T): C 171.741 171.741 174.598 -2.857 RESID 10 (T): CA 62.036 62.036 61.700 0.335 RESID 10 (T): CB 69.784 69.784 69.862 -0.078 RESID 10 (T): H 8.118 8.118 8.040 0.078 RESID 11 (K): N 124.759 124.759 123.008 1.751 RESID 11 (K): HA 4.171 4.171 4.609 -0.438 RESID 11 (K): C 172.964 172.964 176.226 -3.262 RESID 11 (K): CA 56.185 56.185 55.923 0.262 RESID 11 (K): CB 32.819 32.819 32.585 0.234 RESID 11 (K): H 8.442 8.442 8.595 -0.153 RESID 12 (K): N 123.320 123.320 120.884 2.436 RESID 12 (K): HA 4.116 4.116 4.310 -0.194 RESID 12 (K): C 173.147 173.147 176.355 -3.208 RESID 12 (K): CA 56.308 56.308 57.382 -1.073 RESID 12 (K): CB 33.205 33.205 33.035 0.170 RESID 12 (K): H 8.239 8.239 8.472 -0.233 RESID 13 (Y): N 119.413 119.413 118.287 1.126 RESID 13 (Y): HA 4.412 4.412 4.601 -0.189 RESID 13 (Y): C 172.016 172.016 174.339 -2.323 RESID 13 (Y): CA 57.378 57.378 56.868 0.509 RESID 13 (Y): CB 39.946 39.946 40.874 -0.928 RESID 13 (Y): H 8.286 8.286 7.963 0.323 RESID 14 (D): N 120.647 120.647 122.626 -1.979 RESID 14 (D): HA 4.687 4.687 4.810 -0.123 RESID 14 (D): C 173.276 173.276 175.206 -1.930 RESID 14 (D): CA 52.636 52.636 53.742 -1.105 RESID 14 (D): CB 40.205 40.205 41.364 -1.159 RESID 14 (D): H 8.611 8.611 8.485 0.126 RESID 15 (L): N 126.198 126.198 124.605 1.593 RESID 15 (L): HA 3.733 3.733 4.625 -0.892 RESID 15 (L): C 175.592 175.592 177.260 -1.668 RESID 15 (L): CA 53.375 53.375 54.241 -0.866 RESID 15 (L): CB 39.946 39.946 41.724 -1.778 RESID 15 (L): H 8.877 8.877 8.284 0.593 RESID 16 (S): N 116.464 116.464 117.478 -1.014 RESID 16 (S): HA 4.142 4.142 4.182 -0.040 RESID 16 (S): C 173.247 173.247 174.170 -0.923 RESID 16 (S): CA 61.699 61.699 60.626 1.073 RESID 16 (S): CB 62.708 62.708 63.471 -0.763 RESID 16 (S): H 8.132 8.132 8.186 -0.054 RESID 17 (K): N 118.179 118.179 119.400 -1.221 RESID 17 (K): HA 4.501 4.501 4.556 -0.055 RESID 17 (K): C 175.079 175.079 174.991 0.088 RESID 17 (K): CA 55.194 55.194 55.974 -0.780 RESID 17 (K): CB 32.053 32.053 33.760 -1.707 RESID 17 (K): H 8.496 8.496 8.150 0.346 RESID 18 (W): N 121.857 121.857 122.591 -0.734 RESID 18 (W): HA 4.592 4.592 5.052 -0.460 RESID 18 (W): C 174.862 174.862 176.013 -1.151 RESID 18 (W): CA 58.185 58.185 54.933 3.252 RESID 18 (W): CB 28.632 28.632 32.196 -3.564 RESID 18 (W): H 7.830 7.830 8.491 -0.661 RESID 19 (K): N 123.014 123.014 121.001 2.013 RESID 19 (K): HA 4.545 4.545 4.492 0.053 RESID 19 (K): C 175.094 175.094 177.306 -2.212 RESID 19 (K): CA 55.269 55.269 55.270 -0.001 RESID 19 (K): CB 33.091 33.091 33.303 -0.212 RESID 19 (K): H 9.533 9.533 8.427 1.106 RESID 20 (Y): N 124.553 124.553 120.743 3.810 RESID 20 (Y): HA 4.015 4.015 4.182 -0.167 RESID 20 (Y): C 174.531 174.531 177.352 -2.821 RESID 20 (Y): CA 63.137 63.137 61.195 1.942 RESID 20 (Y): CB 38.114 38.114 37.006 1.108 RESID 20 (Y): H 9.400 9.400 8.376 1.024 RESID 21 (A): N 117.974 117.974 123.200 -5.226 RESID 21 (A): HA 3.817 3.817 4.107 -0.290 RESID 21 (A): C 176.314 176.314 179.281 -2.967 RESID 21 (A): CA 55.352 55.352 55.397 -0.045 RESID 21 (A): CB 18.607 18.607 17.278 1.329 RESID 21 (A): H 8.991 8.991 7.417 1.574 RESID 22 (E): N 115.300 115.300 118.889 -3.589 RESID 22 (E): HA 4.107 4.107 3.970 0.137 RESID 22 (E): C 177.380 177.380 179.088 -1.708 RESID 22 (E): CA 58.430 58.430 58.818 -0.388 RESID 22 (E): CB 29.870 29.870 28.695 1.175 RESID 22 (E): H 6.842 6.842 8.402 -1.560 RESID 23 (L): N 122.086 122.086 122.289 -0.203 RESID 23 (L): HA 4.166 4.166 4.212 -0.046 RESID 23 (L): C 174.830 174.830 179.354 -4.524 RESID 23 (L): CA 58.643 58.643 58.805 -0.162 RESID 23 (L): CB 43.111 43.111 42.135 0.976 RESID 23 (L): H 7.906 7.906 8.363 -0.457 RESID 24 (R): N 117.974 117.974 118.983 -1.009 RESID 24 (R): HA 3.659 3.659 3.909 -0.250 RESID 24 (R): C 175.240 175.240 178.331 -3.091 RESID 24 (R): CA 59.031 59.031 59.939 -0.908 RESID 24 (R): CB 29.834 29.834 30.165 -0.331 RESID 24 (R): H 8.220 8.220 8.230 -0.010 RESID 25 (D): N 118.179 118.179 118.743 -0.564 RESID 25 (D): HA 4.386 4.386 4.404 -0.018 RESID 25 (D): C 176.554 176.554 178.421 -1.867 RESID 25 (D): CA 57.287 57.287 57.766 -0.479 RESID 25 (D): CB 40.042 40.042 41.010 -0.968 RESID 25 (D): H 8.482 8.482 8.302 0.180 RESID 26 (T): N 118.385 118.385 116.439 1.946 RESID 26 (T): HA 3.900 3.900 4.115 -0.215 RESID 26 (T): C 173.365 173.365 176.980 -3.615 RESID 26 (T): CA 67.774 67.774 66.821 0.953 RESID 26 (T): CB 67.779 67.779 68.978 -1.199 RESID 26 (T): H 7.930 7.930 8.650 -0.720 RESID 27 (I): N 122.497 122.497 119.268 3.229 RESID 27 (I): HA 3.645 3.645 3.888 -0.243 RESID 27 (I): C 174.485 174.485 175.991 -1.506 RESID 27 (I): CA 64.618 64.618 63.343 1.275 RESID 27 (I): CB 37.652 37.652 37.997 -0.345 RESID 27 (I): H 8.145 8.145 7.937 0.208 RESID 28 (N): N 115.095 115.095 115.488 -0.393 RESID 28 (N): HA 4.622 4.622 4.742 -0.120 RESID 28 (N): C 173.902 173.902 176.113 -2.211 RESID 28 (N): CA 54.429 54.429 54.058 0.371 RESID 28 (N): CB 39.169 39.169 39.760 -0.591 RESID 28 (N): H 7.700 7.700 8.086 -0.386 RESID 29 (T): N 107.692 107.692 110.191 -2.499 RESID 29 (T): HA 4.606 4.606 4.524 0.082 RESID 29 (T): C 172.290 172.290 175.371 -3.081 RESID 29 (T): CA 62.629 62.629 62.401 0.228 RESID 29 (T): CB 72.232 72.232 70.222 2.010 RESID 29 (T): H 7.592 7.592 8.234 -0.642 RESID 30 (S): N 117.670 117.670 118.361 -0.691 RESID 30 (S): HA 4.298 4.298 4.650 -0.352 RESID 30 (S): C 172.473 172.473 172.841 -0.368 RESID 30 (S): CA 59.633 59.633 58.571 1.062 RESID 30 (S): CB 64.278 64.278 64.417 -0.139 RESID 30 (S): H 8.701 8.701 8.084 0.617 RESID 31 (C): N 121.263 121.263 119.610 1.653 RESID 31 (C): HA 4.781 4.781 4.686 0.095 RESID 31 (C): C 170.861 170.861 172.507 -1.646 RESID 31 (C): CA 57.405 57.405 59.283 -1.878 RESID 31 (C): CB 28.303 28.303 28.963 -0.660 RESID 31 (C): H 8.719 8.719 8.386 0.333 RESID 32 (D): N 124.542 124.542 127.193 -2.651 RESID 32 (D): HA 4.622 4.622 4.763 -0.141 RESID 32 (D): C 172.541 172.541 176.617 -4.076 RESID 32 (D): CA 53.154 53.154 54.030 -0.876 RESID 32 (D): CB 41.241 41.241 42.827 -1.586 RESID 32 (D): H 8.551 8.551 8.224 0.327 RESID 33 (I): N 125.170 125.170 121.612 3.558 RESID 33 (I): HA 3.694 3.694 3.562 0.132 RESID 33 (I): C 175.743 175.743 176.870 -1.127 RESID 33 (I): CA 64.736 64.736 64.291 0.445 RESID 33 (I): CB 37.815 37.815 37.794 0.021 RESID 33 (I): H 8.464 8.464 8.581 -0.117 RESID 34 (E): N 121.058 121.058 119.199 1.859 RESID 34 (E): HA 4.142 4.142 3.790 0.352 RESID 34 (E): C 176.406 176.406 178.095 -1.689 RESID 34 (E): CA 59.111 59.111 58.542 0.569 RESID 34 (E): CB 29.722 29.722 28.760 0.962 RESID 34 (E): H 8.186 8.186 7.789 0.397 RESID 35 (L): N 124.965 124.965 121.144 3.821 RESID 35 (L): HA 3.635 3.635 3.816 -0.181 RESID 35 (L): C 176.399 176.399 178.832 -2.433 RESID 35 (L): CA 57.029 57.029 57.325 -0.297 RESID 35 (L): CB 40.982 40.982 41.148 -0.166 RESID 35 (L): H 7.849 7.849 7.829 0.020 RESID 36 (L): N 120.453 120.453 117.818 2.635 RESID 36 (L): HA 3.679 3.679 3.756 -0.077 RESID 36 (L): C 176.280 176.280 178.842 -2.562 RESID 36 (L): CA 58.735 58.735 57.974 0.761 RESID 36 (L): CB 42.469 42.469 40.683 1.786 RESID 36 (L): H 8.867 8.867 8.655 0.212 RESID 37 (A): N 120.030 120.030 122.094 -2.064 RESID 37 (A): HA 4.008 4.008 3.774 0.234 RESID 37 (A): C 177.606 177.606 179.025 -1.419 RESID 37 (A): CA 55.101 55.101 55.027 0.074 RESID 37 (A): CB 17.641 17.641 17.777 -0.136 RESID 37 (A): H 7.624 7.624 7.853 -0.229 RESID 38 (A): N 121.675 121.675 120.612 1.063 RESID 38 (A): HA 4.110 4.110 3.920 0.190 RESID 38 (A): C 178.452 178.452 179.009 -0.557 RESID 38 (A): CA 54.829 54.829 54.885 -0.056 RESID 38 (A): CB 18.008 18.008 17.883 0.125 RESID 38 (A): H 7.681 7.681 8.303 -0.622 RESID 39 (C): N 119.413 119.413 117.692 1.721 RESID 39 (C): HA 3.745 3.745 3.852 -0.107 RESID 39 (C): C 173.860 173.860 176.707 -2.847 RESID 39 (C): CA 63.819 63.819 63.379 0.440 RESID 39 (C): CB 27.310 27.310 27.355 -0.045 RESID 39 (C): H 8.806 8.806 8.042 0.764 RESID 40 (R): N 119.824 119.824 120.235 -0.411 RESID 40 (R): HA 3.919 3.919 3.858 0.061 RESID 40 (R): C 176.108 176.108 178.241 -2.133 RESID 40 (R): CA 60.532 60.532 59.914 0.618 RESID 40 (R): CB 29.846 29.846 30.053 -0.207 RESID 40 (R): H 8.382 8.382 8.555 -0.173 RESID 41 (E): N 119.618 119.618 118.642 0.976 RESID 41 (E): HA 4.087 4.087 4.007 0.080 RESID 41 (E): C 171.786 171.786 179.294 -7.508 RESID 41 (E): CA 59.200 59.200 59.566 -0.366 RESID 41 (E): CB 29.277 29.277 29.023 0.254 RESID 41 (E): H 7.949 7.949 8.211 -0.262 RESID 42 (E): N 121.469 121.469 119.761 1.708 RESID 42 (E): HA 4.310 4.310 4.147 0.163 RESID 42 (E): C 173.408 173.408 179.202 -5.794 RESID 42 (E): CA 58.259 58.259 59.222 -0.963 RESID 42 (E): CB 28.142 28.142 29.403 -1.261 RESID 42 (E): H 7.980 7.980 8.099 -0.119 RESID 43 (F): N 119.824 119.824 120.272 -0.448 RESID 43 (F): HA 4.114 4.114 4.111 0.003 RESID 43 (F): C 175.299 175.299 177.836 -2.537 RESID 43 (F): CA 61.663 61.663 61.782 -0.119 RESID 43 (F): CB 39.207 39.207 38.540 0.667 RESID 43 (F): H 8.717 8.717 8.777 -0.060 RESID 44 (H): N 116.534 116.534 118.680 -2.146 RESID 44 (H): HA 4.281 4.281 4.248 0.033 RESID 44 (H): C 174.771 174.771 177.927 -3.156 RESID 44 (H): CA 59.537 59.537 60.344 -0.807 RESID 44 (H): CB 29.502 29.502 30.061 -0.558 RESID 44 (H): H 8.105 8.105 8.740 -0.635 RESID 45 (R): N 120.875 120.875 119.626 1.249 RESID 45 (R): HA 3.923 3.923 4.068 -0.145 RESID 45 (R): C 176.310 176.310 178.564 -2.254 RESID 45 (R): CA 59.766 59.766 59.809 -0.043 RESID 45 (R): CB 30.279 30.279 30.400 -0.121 RESID 45 (R): H 8.278 8.278 8.377 -0.099 RESID 46 (R): N 116.740 116.740 119.895 -3.155 RESID 46 (R): HA 3.959 3.959 4.071 -0.112 RESID 46 (R): C 176.046 176.046 179.054 -3.008 RESID 46 (R): CA 58.834 58.834 58.807 0.027 RESID 46 (R): CB 29.858 29.858 29.444 0.414 RESID 46 (R): H 8.068 8.068 8.565 -0.497 RESID 47 (L): N 120.441 120.441 119.505 0.936 RESID 47 (L): HA 3.931 3.931 4.070 -0.139 RESID 47 (L): CA 59.766 59.766 58.231 1.535 RESID 47 (L): CB 41.625 41.625 41.578 0.047 RESID 47 (L): H 7.868 7.868 8.416 -0.548 RESID 48 (K): N 119.413 119.413 120.902 -1.489 RESID 48 (K): HA 4.079 4.079 4.129 -0.050 RESID 48 (K): C 176.354 176.354 179.176 -2.822 RESID 48 (K): CA 58.157 58.157 60.077 -1.920 RESID 48 (K): CB 32.064 32.064 32.655 -0.591 RESID 48 (K): H 7.784 7.784 8.146 -0.362 RESID 49 (V): N 119.618 119.618 117.275 2.343 RESID 49 (V): HA 3.828 3.828 3.832 -0.004 RESID 49 (V): C 174.195 174.195 177.767 -3.572 RESID 49 (V): CA 64.919 64.919 65.892 -0.973 RESID 49 (V): CB 32.309 32.309 30.535 1.774 RESID 49 (V): H 7.767 7.767 8.209 -0.442 RESID 50 (Y): N 122.497 122.497 122.806 -0.309 RESID 50 (Y): HA 4.164 4.164 3.979 0.185 RESID 50 (Y): CA 59.302 59.302 62.300 -2.998 RESID 50 (Y): CB 38.286 38.286 38.310 -0.025 RESID 50 (Y): H 8.142 8.142 8.255 -0.113 RESID 51 (H): N 119.002 119.002 116.545 2.457 RESID 51 (H): HA 4.220 4.220 4.173 0.047 RESID 51 (H): C 174.214 174.214 177.975 -3.761 RESID 51 (H): CA 57.428 57.428 59.956 -2.528 RESID 51 (H): CB 30.099 30.099 29.973 0.126 RESID 51 (H): H 8.427 8.427 8.526 -0.099 RESID 52 (A): N 123.731 123.731 123.335 0.396 RESID 52 (A): HA 4.141 4.141 4.107 0.034 RESID 52 (A): C 176.134 176.134 178.455 -2.321 RESID 52 (A): CA 54.098 54.098 54.643 -0.545 RESID 52 (A): CB 18.195 18.195 18.260 -0.065 RESID 52 (A): H 8.072 8.072 8.123 -0.051 RESID 53 (W): N 120.614 120.614 117.910 2.704 RESID 53 (W): HA 4.349 4.349 4.300 0.049 RESID 53 (W): C 173.394 173.394 176.354 -2.960 RESID 53 (W): CA 58.776 58.776 59.587 -0.811 RESID 53 (W): CB 28.661 28.661 29.725 -1.064 RESID 53 (W): H 8.045 8.045 7.977 0.068 RESID 54 (K): N 121.675 121.675 117.988 3.687 RESID 54 (K): HA 4.179 4.179 4.411 -0.232 RESID 54 (K): CA 56.089 56.089 55.252 0.837 RESID 54 (K): CB 32.064 32.064 32.353 -0.289 RESID 54 (K): H 8.230 8.230 7.352 0.878 RESID 55 (S): N 114.683 114.683 118.564 -3.881 RESID 55 (S): HA 4.163 4.163 4.392 -0.229 RESID 55 (S): C 177.387 177.387 174.740 2.647 RESID 55 (S): CA 59.440 59.440 59.007 0.433 RESID 55 (S): CB 63.319 63.319 63.987 -0.668 RESID 55 (S): H 7.920 7.920 8.310 -0.390 RESID 56 (K): N 122.086 122.086 120.399 1.687 RESID 56 (K): HA 4.161 4.161 4.607 -0.446 RESID 56 (K): C 174.830 174.830 175.287 -0.457 RESID 56 (K): CA 57.069 57.069 56.060 1.009 RESID 56 (K): CB 32.787 32.787 33.027 -0.240 RESID 56 (K): H 7.907 7.907 8.246 -0.339 RESID 57 (N): N 118.385 118.385 120.113 -1.728 RESID 57 (N): HA 4.527 4.527 4.502 0.025 RESID 57 (N): C 175.845 175.845 175.822 0.023 RESID 57 (N): CA 53.348 53.348 54.486 -1.138 RESID 57 (N): CB 38.842 38.842 38.633 0.208 RESID 57 (N): H 8.019 8.019 8.316 -0.297 RESID 58 (K): N 121.675 121.675 120.661 1.014 RESID 58 (K): HA 4.195 4.195 4.247 -0.052 RESID 58 (K): C 175.343 175.343 176.308 -0.965 RESID 58 (K): CA 56.489 56.489 55.995 0.493 RESID 58 (K): CB 32.711 32.711 32.904 -0.193 RESID 58 (K): H 8.039 8.039 7.920 0.119 RESID 59 (K): N 123.434 123.434 121.204 2.230 RESID 59 (K): HA 4.225 4.225 4.184 0.041 RESID 59 (K): C 172.827 172.827 175.711 -2.884 RESID 59 (K): CA 56.213 56.213 56.691 -0.478 RESID 59 (K): CB 32.913 32.913 31.716 1.197 RESID 59 (K): H 8.348 8.348 8.217 0.131 N HA C CA CB H RESID 11 (K): 1.751 -0.438 -3.262 0.262 0.234 -0.153 RESID 12 (K): 2.436 -0.194 -3.208 -1.073 0.170 -0.233 RESID 13 (Y): 1.126 -0.189 -2.323 0.509 -0.928 0.323 RESID 14 (D): -1.979 -0.123 -1.930 -1.105 -1.159 0.126 RESID 15 (L): 1.593 -0.892 -1.668 -0.866 -1.778 0.593 RESID 16 (S): -1.014 -0.040 -0.923 1.073 -0.763 -0.054 RESID 17 (K): -1.221 -0.055 0.088 -0.780 -1.707 0.346 RESID 18 (W): -0.734 -0.460 -1.151 3.252 -3.564 -0.661 RESID 19 (K): 2.013 0.053 -2.212 -0.001 -0.212 1.106 RESID 20 (Y): 3.810 -0.167 -2.821 1.942 1.108 1.024 RESID 21 (A): -5.226 -0.290 -2.967 -0.045 1.329 1.574 RESID 22 (E): -3.589 0.137 -1.708 -0.388 1.175 -1.560 RESID 23 (L): -0.203 -0.046 -4.524 -0.162 0.976 -0.457 RESID 24 (R): -1.009 -0.250 -3.091 -0.908 -0.331 -0.010 RESID 25 (D): -0.564 -0.018 -1.867 -0.479 -0.968 0.180 RESID 26 (T): 1.946 -0.215 -3.615 0.953 -1.199 -0.720 RESID 27 (I): 3.229 -0.243 -1.506 1.275 -0.345 0.208 RESID 28 (N): -0.393 -0.120 -2.211 0.371 -0.591 -0.386 RESID 29 (T): -2.499 0.082 -3.081 0.228 2.010 -0.642 RESID 30 (S): -0.691 -0.352 -0.368 1.062 -0.139 0.617 RESID 31 (C): 1.653 0.095 -1.646 -1.878 -0.660 0.333 RESID 32 (D): -2.651 -0.141 -4.076 -0.876 -1.586 0.327 RESID 33 (I): 3.558 0.132 -1.127 0.445 0.021 -0.117 RESID 34 (E): 1.859 0.352 -1.689 0.569 0.962 0.397 RESID 35 (L): 3.821 -0.181 -2.433 -0.297 -0.166 0.020 RESID 36 (L): 2.635 -0.077 -2.562 0.761 1.786 0.212 RESID 37 (A): -2.064 0.234 -1.419 0.074 -0.136 -0.229 RESID 38 (A): 1.063 0.190 -0.557 -0.056 0.125 -0.622 RESID 39 (C): 1.721 -0.107 -2.847 0.440 -0.045 0.764 RESID 40 (R): -0.411 0.061 -2.133 0.618 -0.207 -0.173 RESID 41 (E): 0.976 0.080 -7.508 -0.366 0.254 -0.262 RESID 42 (E): 1.708 0.163 -5.794 -0.963 -1.261 -0.119 RESID 43 (F): -0.448 0.003 -2.537 -0.119 0.667 -0.060 RESID 44 (H): -2.146 0.033 -3.156 -0.807 -0.558 -0.635 RESID 45 (R): 1.249 -0.145 -2.254 -0.043 -0.121 -0.099 RESID 46 (R): -3.155 -0.112 -3.008 0.027 0.414 -0.497 RESID 47 (L): 0.936 -0.139 ----- 1.535 0.047 -0.548 RESID 48 (K): -1.489 -0.050 -2.822 -1.920 -0.591 -0.362 RESID 49 (V): 2.343 -0.004 -3.572 -0.973 1.774 -0.442 RESID 50 (Y): -0.309 0.185 ----- -2.998 -0.025 -0.113 RESID 51 (H): 2.457 0.047 -3.761 -2.528 0.126 -0.099 RESID 52 (A): 0.396 0.034 -2.321 -0.545 -0.065 -0.051 RESID 53 (W): 2.704 0.049 -2.960 -0.811 -1.064 0.068 RESID 54 (K): 3.687 -0.232 ----- 0.837 -0.289 0.878 RESID 55 (S): -3.881 -0.229 2.647 0.433 -0.668 -0.390 RESID 56 (K): 1.687 -0.446 -0.457 1.009 -0.240 -0.339 RESID 57 (N): -1.728 0.025 0.023 -1.138 0.208 -0.297 RESID 58 (K): 1.014 -0.052 -0.965 0.493 -0.193 0.119 RESID 59 (K): 2.230 0.041 -2.884 -0.478 1.197 0.131 DATA CS_STAT_INFO N RMS: 2.194 ppm Count: 50 Average Difference: -0.383 +/- 2.182 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 50 Average Difference: 0.086 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 2.798 ppm Count: 47 Average Difference: 2.320 +/- 1.582 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 50 Average Difference: 0.082 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 1.006 ppm Count: 50 Average Difference: 0.141 +/- 1.006 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 50 Average Difference: 0.018 +/- 0.536 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.478 114.478 114.870 -0.392 RESID 10 (T): HA 4.249 4.249 4.276 -0.027 RESID 10 (T): C 171.741 171.741 174.277 -2.536 RESID 10 (T): CA 62.036 62.036 62.484 -0.448 RESID 10 (T): CB 69.784 69.784 69.489 0.295 RESID 10 (T): H 8.118 8.118 7.941 0.177 RESID 11 (K): N 124.759 124.759 122.969 1.790 RESID 11 (K): HA 4.171 4.171 4.480 -0.309 RESID 11 (K): C 172.964 172.964 176.312 -3.348 RESID 11 (K): CA 56.185 56.185 55.795 0.390 RESID 11 (K): CB 32.819 32.819 33.265 -0.446 RESID 11 (K): H 8.442 8.442 8.436 0.006 RESID 12 (K): N 123.320 123.320 121.567 1.753 RESID 12 (K): HA 4.116 4.116 4.065 0.051 RESID 12 (K): C 173.147 173.147 177.128 -3.981 RESID 12 (K): CA 56.308 56.308 58.182 -1.874 RESID 12 (K): CB 33.205 33.205 32.678 0.527 RESID 12 (K): H 8.239 8.239 8.574 -0.335 RESID 13 (Y): N 119.413 119.413 117.704 1.709 RESID 13 (Y): HA 4.412 4.412 4.533 -0.121 RESID 13 (Y): C 172.016 172.016 174.277 -2.261 RESID 13 (Y): CA 57.378 57.378 57.536 -0.159 RESID 13 (Y): CB 39.946 39.946 40.908 -0.962 RESID 13 (Y): H 8.286 8.286 7.915 0.371 RESID 14 (D): N 120.647 120.647 122.980 -2.333 RESID 14 (D): HA 4.687 4.687 4.848 -0.161 RESID 14 (D): C 173.276 173.276 175.147 -1.871 RESID 14 (D): CA 52.636 52.636 53.747 -1.111 RESID 14 (D): CB 40.205 40.205 41.775 -1.570 RESID 14 (D): H 8.611 8.611 8.567 0.044 RESID 15 (L): N 126.198 126.198 125.687 0.511 RESID 15 (L): HA 3.733 3.733 4.724 -0.991 RESID 15 (L): C 175.592 175.592 177.477 -1.885 RESID 15 (L): CA 53.375 53.375 53.945 -0.570 RESID 15 (L): CB 39.946 39.946 41.226 -1.280 RESID 15 (L): H 8.877 8.877 8.486 0.391 RESID 16 (S): N 116.464 116.464 117.735 -1.271 RESID 16 (S): HA 4.142 4.142 4.166 -0.024 RESID 16 (S): C 173.247 173.247 174.402 -1.155 RESID 16 (S): CA 61.699 61.699 60.314 1.385 RESID 16 (S): CB 62.708 62.708 63.596 -0.888 RESID 16 (S): H 8.132 8.132 8.576 -0.444 RESID 17 (K): N 118.179 118.179 119.975 -1.796 RESID 17 (K): HA 4.501 4.501 4.558 -0.057 RESID 17 (K): C 175.079 175.079 175.313 -0.234 RESID 17 (K): CA 55.194 55.194 55.886 -0.693 RESID 17 (K): CB 32.053 32.053 33.858 -1.805 RESID 17 (K): H 8.496 8.496 8.214 0.282 RESID 18 (W): N 121.857 121.857 124.802 -2.945 RESID 18 (W): HA 4.592 4.592 4.873 -0.281 RESID 18 (W): C 174.862 174.862 174.798 0.064 RESID 18 (W): CA 58.185 58.185 55.836 2.349 RESID 18 (W): CB 28.632 28.632 32.249 -3.617 RESID 18 (W): H 7.830 7.830 8.200 -0.370 RESID 19 (K): N 123.014 123.014 120.069 2.945 RESID 19 (K): HA 4.545 4.545 4.507 0.038 RESID 19 (K): C 175.094 175.094 177.895 -2.801 RESID 19 (K): CA 55.269 55.269 54.200 1.069 RESID 19 (K): CB 33.091 33.091 33.472 -0.382 RESID 19 (K): H 9.533 9.533 8.589 0.944 RESID 20 (Y): N 124.553 124.553 119.699 4.854 RESID 20 (Y): HA 4.015 4.015 4.236 -0.221 RESID 20 (Y): C 174.531 174.531 177.390 -2.859 RESID 20 (Y): CA 63.137 63.137 61.180 1.957 RESID 20 (Y): CB 38.114 38.114 36.937 1.177 RESID 20 (Y): H 9.400 9.400 8.363 1.037 RESID 21 (A): N 117.974 117.974 123.333 -5.359 RESID 21 (A): HA 3.817 3.817 4.098 -0.281 RESID 21 (A): C 176.314 176.314 179.249 -2.935 RESID 21 (A): CA 55.352 55.352 55.339 0.013 RESID 21 (A): CB 18.607 18.607 17.330 1.277 RESID 21 (A): H 8.991 8.991 7.561 1.430 RESID 22 (E): N 115.300 115.300 118.919 -3.619 RESID 22 (E): HA 4.107 4.107 3.975 0.132 RESID 22 (E): C 177.380 177.380 179.094 -1.714 RESID 22 (E): CA 58.430 58.430 58.820 -0.390 RESID 22 (E): CB 29.870 29.870 28.697 1.173 RESID 22 (E): H 6.842 6.842 8.434 -1.592 RESID 23 (L): N 122.086 122.086 122.147 -0.061 RESID 23 (L): HA 4.166 4.166 4.258 -0.092 RESID 23 (L): C 174.830 174.830 179.348 -4.518 RESID 23 (L): CA 58.643 58.643 58.778 -0.135 RESID 23 (L): CB 43.111 43.111 42.187 0.924 RESID 23 (L): H 7.906 7.906 8.369 -0.463 RESID 24 (R): N 117.974 117.974 119.013 -1.039 RESID 24 (R): HA 3.659 3.659 3.930 -0.271 RESID 24 (R): C 175.240 175.240 178.222 -2.982 RESID 24 (R): CA 59.031 59.031 59.480 -0.449 RESID 24 (R): CB 29.834 29.834 29.906 -0.072 RESID 24 (R): H 8.220 8.220 8.259 -0.039 RESID 25 (D): N 118.179 118.179 117.853 0.326 RESID 25 (D): HA 4.386 4.386 4.386 -0.000 RESID 25 (D): C 176.554 176.554 178.685 -2.131 RESID 25 (D): CA 57.287 57.287 57.594 -0.307 RESID 25 (D): CB 40.042 40.042 40.803 -0.761 RESID 25 (D): H 8.482 8.482 8.356 0.126 RESID 26 (T): N 118.385 118.385 116.130 2.255 RESID 26 (T): HA 3.900 3.900 4.072 -0.172 RESID 26 (T): C 173.365 173.365 177.081 -3.716 RESID 26 (T): CA 67.774 67.774 66.840 0.935 RESID 26 (T): CB 67.779 67.779 68.874 -1.095 RESID 26 (T): H 7.930 7.930 8.491 -0.561 RESID 27 (I): N 122.497 122.497 119.909 2.588 RESID 27 (I): HA 3.645 3.645 3.893 -0.248 RESID 27 (I): C 174.485 174.485 176.058 -1.573 RESID 27 (I): CA 64.618 64.618 63.474 1.144 RESID 27 (I): CB 37.652 37.652 38.005 -0.353 RESID 27 (I): H 8.145 8.145 8.044 0.101 RESID 28 (N): N 115.095 115.095 115.516 -0.421 RESID 28 (N): HA 4.622 4.622 4.738 -0.116 RESID 28 (N): C 173.902 173.902 176.080 -2.178 RESID 28 (N): CA 54.429 54.429 54.044 0.385 RESID 28 (N): CB 39.169 39.169 39.757 -0.588 RESID 28 (N): H 7.700 7.700 8.074 -0.374 RESID 29 (T): N 107.692 107.692 109.853 -2.161 RESID 29 (T): HA 4.606 4.606 4.544 0.062 RESID 29 (T): C 172.290 172.290 175.323 -3.033 RESID 29 (T): CA 62.629 62.629 62.293 0.336 RESID 29 (T): CB 72.232 72.232 70.287 1.945 RESID 29 (T): H 7.592 7.592 8.215 -0.623 RESID 30 (S): N 117.670 117.670 118.591 -0.921 RESID 30 (S): HA 4.298 4.298 4.638 -0.340 RESID 30 (S): C 172.473 172.473 172.996 -0.523 RESID 30 (S): CA 59.633 59.633 59.128 0.505 RESID 30 (S): CB 64.278 64.278 64.747 -0.469 RESID 30 (S): H 8.701 8.701 8.136 0.565 RESID 31 (C): N 121.263 121.263 119.638 1.625 RESID 31 (C): HA 4.781 4.781 4.633 0.148 RESID 31 (C): C 170.861 170.861 172.325 -1.464 RESID 31 (C): CA 57.405 57.405 58.797 -1.392 RESID 31 (C): CB 28.303 28.303 29.243 -0.940 RESID 31 (C): H 8.719 8.719 8.499 0.220 RESID 32 (D): N 124.542 124.542 127.048 -2.506 RESID 32 (D): HA 4.622 4.622 4.720 -0.098 RESID 32 (D): C 172.541 172.541 176.225 -3.684 RESID 32 (D): CA 53.154 53.154 53.913 -0.759 RESID 32 (D): CB 41.241 41.241 43.024 -1.783 RESID 32 (D): H 8.551 8.551 8.347 0.204 RESID 33 (I): N 125.170 125.170 121.684 3.486 RESID 33 (I): HA 3.694 3.694 3.567 0.127 RESID 33 (I): C 175.743 175.743 176.894 -1.151 RESID 33 (I): CA 64.736 64.736 64.247 0.489 RESID 33 (I): CB 37.815 37.815 37.798 0.017 RESID 33 (I): H 8.464 8.464 8.588 -0.124 RESID 34 (E): N 121.058 121.058 119.229 1.829 RESID 34 (E): HA 4.142 4.142 3.787 0.355 RESID 34 (E): C 176.406 176.406 178.145 -1.739 RESID 34 (E): CA 59.111 59.111 58.559 0.552 RESID 34 (E): CB 29.722 29.722 28.766 0.956 RESID 34 (E): H 8.186 8.186 7.882 0.304 RESID 35 (L): N 124.965 124.965 121.193 3.772 RESID 35 (L): HA 3.635 3.635 3.830 -0.195 RESID 35 (L): C 176.399 176.399 178.851 -2.452 RESID 35 (L): CA 57.029 57.029 57.360 -0.331 RESID 35 (L): CB 40.982 40.982 41.155 -0.173 RESID 35 (L): H 7.849 7.849 7.828 0.021 RESID 36 (L): N 120.453 120.453 117.882 2.571 RESID 36 (L): HA 3.679 3.679 3.767 -0.088 RESID 36 (L): C 176.280 176.280 178.835 -2.555 RESID 36 (L): CA 58.735 58.735 58.025 0.710 RESID 36 (L): CB 42.469 42.469 40.690 1.780 RESID 36 (L): H 8.867 8.867 8.583 0.284 RESID 37 (A): N 120.030 120.030 122.022 -1.992 RESID 37 (A): HA 4.008 4.008 3.785 0.223 RESID 37 (A): C 177.606 177.606 179.055 -1.449 RESID 37 (A): CA 55.101 55.101 55.026 0.075 RESID 37 (A): CB 17.641 17.641 17.775 -0.134 RESID 37 (A): H 7.624 7.624 7.874 -0.250 RESID 38 (A): N 121.675 121.675 120.628 1.047 RESID 38 (A): HA 4.110 4.110 3.977 0.133 RESID 38 (A): C 178.452 178.452 179.130 -0.678 RESID 38 (A): CA 54.829 54.829 54.740 0.089 RESID 38 (A): CB 18.008 18.008 18.148 -0.140 RESID 38 (A): H 7.681 7.681 8.428 -0.747 RESID 39 (C): N 119.413 119.413 118.893 0.520 RESID 39 (C): HA 3.745 3.745 4.068 -0.323 RESID 39 (C): C 173.860 173.860 177.008 -3.148 RESID 39 (C): CA 63.819 63.819 61.480 2.339 RESID 39 (C): CB 27.310 27.310 26.748 0.562 RESID 39 (C): H 8.806 8.806 8.186 0.620 RESID 40 (R): N 119.824 119.824 119.575 0.249 RESID 40 (R): HA 3.919 3.919 3.915 0.004 RESID 40 (R): C 176.108 176.108 178.847 -2.739 RESID 40 (R): CA 60.532 60.532 60.237 0.295 RESID 40 (R): CB 29.846 29.846 30.035 -0.189 RESID 40 (R): H 8.382 8.382 8.670 -0.288 RESID 41 (E): N 119.618 119.618 118.339 1.279 RESID 41 (E): HA 4.087 4.087 4.058 0.029 RESID 41 (E): C 171.786 171.786 178.963 -7.177 RESID 41 (E): CA 59.200 59.200 59.255 -0.055 RESID 41 (E): CB 29.277 29.277 29.126 0.151 RESID 41 (E): H 7.949 7.949 8.243 -0.294 RESID 42 (E): N 121.469 121.469 120.459 1.010 RESID 42 (E): HA 4.310 4.310 4.082 0.228 RESID 42 (E): C 173.408 173.408 178.864 -5.456 RESID 42 (E): CA 58.259 58.259 59.373 -1.114 RESID 42 (E): CB 28.142 28.142 29.476 -1.334 RESID 42 (E): H 7.980 7.980 8.461 -0.481 RESID 43 (F): N 119.824 119.824 120.205 -0.381 RESID 43 (F): HA 4.114 4.114 4.139 -0.025 RESID 43 (F): C 175.299 175.299 177.597 -2.298 RESID 43 (F): CA 61.663 61.663 61.921 -0.258 RESID 43 (F): CB 39.207 39.207 39.129 0.078 RESID 43 (F): H 8.717 8.717 8.588 0.129 RESID 44 (H): N 116.534 116.534 118.919 -2.385 RESID 44 (H): HA 4.281 4.281 4.293 -0.012 RESID 44 (H): C 174.771 174.771 177.888 -3.117 RESID 44 (H): CA 59.537 59.537 60.297 -0.760 RESID 44 (H): CB 29.502 29.502 30.127 -0.625 RESID 44 (H): H 8.105 8.105 8.774 -0.669 RESID 45 (R): N 120.875 120.875 119.561 1.314 RESID 45 (R): HA 3.923 3.923 4.095 -0.172 RESID 45 (R): C 176.310 176.310 178.346 -2.036 RESID 45 (R): CA 59.766 59.766 59.922 -0.156 RESID 45 (R): CB 30.279 30.279 30.303 -0.024 RESID 45 (R): H 8.278 8.278 8.421 -0.143 RESID 46 (R): N 116.740 116.740 119.885 -3.145 RESID 46 (R): HA 3.959 3.959 4.082 -0.123 RESID 46 (R): C 176.046 176.046 178.991 -2.945 RESID 46 (R): CA 58.834 58.834 59.425 -0.591 RESID 46 (R): CB 29.858 29.858 29.955 -0.097 RESID 46 (R): H 8.068 8.068 8.045 0.023 RESID 47 (L): N 120.441 120.441 118.832 1.609 RESID 47 (L): HA 3.931 3.931 4.043 -0.112 RESID 47 (L): CA 59.766 59.766 57.599 2.167 RESID 47 (L): CB 41.625 41.625 41.537 0.088 RESID 47 (L): H 7.868 7.868 8.472 -0.604 RESID 48 (K): N 119.413 119.413 121.071 -1.658 RESID 48 (K): HA 4.079 4.079 4.099 -0.020 RESID 48 (K): C 176.354 176.354 179.051 -2.697 RESID 48 (K): CA 58.157 58.157 60.000 -1.843 RESID 48 (K): CB 32.064 32.064 32.727 -0.663 RESID 48 (K): H 7.784 7.784 8.139 -0.355 RESID 49 (V): N 119.618 119.618 117.431 2.187 RESID 49 (V): HA 3.828 3.828 3.829 -0.001 RESID 49 (V): C 174.195 174.195 177.707 -3.512 RESID 49 (V): CA 64.919 64.919 66.369 -1.450 RESID 49 (V): CB 32.309 32.309 30.864 1.445 RESID 49 (V): H 7.767 7.767 8.244 -0.477 RESID 50 (Y): N 122.497 122.497 121.770 0.727 RESID 50 (Y): HA 4.164 4.164 4.136 0.028 RESID 50 (Y): CA 59.302 59.302 62.355 -3.053 RESID 50 (Y): CB 38.286 38.286 38.511 -0.226 RESID 50 (Y): H 8.142 8.142 8.400 -0.258 RESID 51 (H): N 119.002 119.002 118.266 0.736 RESID 51 (H): HA 4.220 4.220 4.302 -0.082 RESID 51 (H): C 174.214 174.214 176.623 -2.409 RESID 51 (H): CA 57.428 57.428 58.431 -1.003 RESID 51 (H): CB 30.099 30.099 30.785 -0.686 RESID 51 (H): H 8.427 8.427 8.283 0.144 RESID 52 (A): N 123.731 123.731 122.156 1.575 RESID 52 (A): HA 4.141 4.141 4.006 0.135 RESID 52 (A): C 176.134 176.134 179.069 -2.935 RESID 52 (A): CA 54.098 54.098 54.141 -0.043 RESID 52 (A): CB 18.195 18.195 18.031 0.164 RESID 52 (A): H 8.072 8.072 8.016 0.056 RESID 53 (W): N 120.614 120.614 119.878 0.736 RESID 53 (W): HA 4.349 4.349 4.301 0.048 RESID 53 (W): C 173.394 173.394 176.860 -3.466 RESID 53 (W): CA 58.776 58.776 60.394 -1.618 RESID 53 (W): CB 28.661 28.661 29.384 -0.723 RESID 53 (W): H 8.045 8.045 8.363 -0.318 RESID 54 (K): N 121.675 121.675 117.470 4.205 RESID 54 (K): HA 4.179 4.179 4.029 0.150 RESID 54 (K): CA 56.089 56.089 56.941 -0.852 RESID 54 (K): CB 32.064 32.064 33.395 -1.331 RESID 54 (K): H 8.230 8.230 7.459 0.771 RESID 55 (S): N 114.683 114.683 113.654 1.029 RESID 55 (S): HA 4.163 4.163 3.955 0.208 RESID 55 (S): C 177.387 177.387 173.441 3.946 RESID 55 (S): CA 59.440 59.440 58.258 1.183 RESID 55 (S): CB 63.319 63.319 62.122 1.197 RESID 55 (S): H 7.920 7.920 7.989 -0.069 RESID 56 (K): N 122.086 122.086 123.968 -1.882 RESID 56 (K): HA 4.161 4.161 4.333 -0.172 RESID 56 (K): C 174.830 174.830 176.191 -1.361 RESID 56 (K): CA 57.069 57.069 55.904 1.165 RESID 56 (K): CB 32.787 32.787 33.419 -0.632 RESID 56 (K): H 7.907 7.907 7.893 0.014 RESID 57 (N): N 118.385 118.385 123.625 -5.240 RESID 57 (N): HA 4.527 4.527 4.711 -0.184 RESID 57 (N): C 175.845 175.845 175.263 0.582 RESID 57 (N): CA 53.348 53.348 54.021 -0.673 RESID 57 (N): CB 38.842 38.842 38.990 -0.148 RESID 57 (N): H 8.019 8.019 8.706 -0.687 RESID 58 (K): N 121.675 121.675 118.959 2.716 RESID 58 (K): HA 4.195 4.195 4.427 -0.232 RESID 58 (K): C 175.343 175.343 174.601 0.742 RESID 58 (K): CA 56.489 56.489 56.106 0.383 RESID 58 (K): CB 32.711 32.711 32.877 -0.167 RESID 58 (K): H 8.039 8.039 8.186 -0.147 RESID 59 (K): N 123.434 123.434 120.967 2.467 RESID 59 (K): HA 4.225 4.225 4.525 -0.300 RESID 59 (K): C 172.827 172.827 175.838 -3.011 RESID 59 (K): CA 56.213 56.213 55.608 0.605 RESID 59 (K): CB 32.913 32.913 33.831 -0.918 RESID 59 (K): H 8.348 8.348 7.730 0.618 N HA C CA CB H RESID 11 (K): 1.790 -0.309 -3.348 0.390 -0.446 0.006 RESID 12 (K): 1.753 0.051 -3.981 -1.874 0.527 -0.335 RESID 13 (Y): 1.709 -0.121 -2.261 -0.159 -0.962 0.371 RESID 14 (D): -2.333 -0.161 -1.871 -1.111 -1.570 0.044 RESID 15 (L): 0.511 -0.991 -1.885 -0.570 -1.280 0.391 RESID 16 (S): -1.271 -0.024 -1.155 1.385 -0.888 -0.444 RESID 17 (K): -1.796 -0.057 -0.234 -0.693 -1.805 0.282 RESID 18 (W): -2.945 -0.281 0.064 2.349 -3.617 -0.370 RESID 19 (K): 2.945 0.038 -2.801 1.069 -0.382 0.944 RESID 20 (Y): 4.854 -0.221 -2.859 1.957 1.177 1.037 RESID 21 (A): -5.359 -0.281 -2.935 0.013 1.277 1.430 RESID 22 (E): -3.619 0.132 -1.714 -0.390 1.173 -1.592 RESID 23 (L): -0.061 -0.092 -4.518 -0.135 0.924 -0.463 RESID 24 (R): -1.039 -0.271 -2.982 -0.449 -0.072 -0.039 RESID 25 (D): 0.326 -0.000 -2.131 -0.307 -0.761 0.126 RESID 26 (T): 2.255 -0.172 -3.716 0.935 -1.095 -0.561 RESID 27 (I): 2.588 -0.248 -1.573 1.144 -0.353 0.101 RESID 28 (N): -0.421 -0.116 -2.178 0.385 -0.588 -0.374 RESID 29 (T): -2.161 0.062 -3.033 0.336 1.945 -0.623 RESID 30 (S): -0.921 -0.340 -0.523 0.505 -0.469 0.565 RESID 31 (C): 1.625 0.148 -1.464 -1.392 -0.940 0.220 RESID 32 (D): -2.506 -0.098 -3.684 -0.759 -1.783 0.204 RESID 33 (I): 3.486 0.127 -1.151 0.489 0.017 -0.124 RESID 34 (E): 1.829 0.355 -1.739 0.552 0.956 0.304 RESID 35 (L): 3.772 -0.195 -2.452 -0.331 -0.173 0.021 RESID 36 (L): 2.571 -0.088 -2.555 0.710 1.780 0.284 RESID 37 (A): -1.992 0.223 -1.449 0.075 -0.134 -0.250 RESID 38 (A): 1.047 0.133 -0.678 0.089 -0.140 -0.747 RESID 39 (C): 0.520 -0.323 -3.148 2.339 0.562 0.620 RESID 40 (R): 0.249 0.004 -2.739 0.295 -0.189 -0.288 RESID 41 (E): 1.279 0.029 -7.177 -0.055 0.151 -0.294 RESID 42 (E): 1.010 0.228 -5.456 -1.114 -1.334 -0.481 RESID 43 (F): -0.381 -0.025 -2.298 -0.258 0.078 0.129 RESID 44 (H): -2.385 -0.012 -3.117 -0.760 -0.625 -0.669 RESID 45 (R): 1.314 -0.172 -2.036 -0.156 -0.024 -0.143 RESID 46 (R): -3.145 -0.123 -2.945 -0.591 -0.097 0.023 RESID 47 (L): 1.609 -0.112 ----- 2.167 0.088 -0.604 RESID 48 (K): -1.658 -0.020 -2.697 -1.843 -0.663 -0.355 RESID 49 (V): 2.187 -0.001 -3.512 -1.450 1.445 -0.477 RESID 50 (Y): 0.727 0.028 ----- -3.053 -0.226 -0.258 RESID 51 (H): 0.736 -0.082 -2.409 -1.003 -0.686 0.144 RESID 52 (A): 1.575 0.135 -2.935 -0.043 0.164 0.056 RESID 53 (W): 0.736 0.048 -3.466 -1.618 -0.723 -0.318 RESID 54 (K): 4.205 0.150 ----- -0.852 -1.331 0.771 RESID 55 (S): 1.029 0.208 3.946 1.183 1.197 -0.069 RESID 56 (K): -1.882 -0.172 -1.361 1.165 -0.632 0.014 RESID 57 (N): -5.240 -0.184 0.582 -0.673 -0.148 -0.687 RESID 58 (K): 2.716 -0.232 0.742 0.383 -0.167 -0.147 RESID 59 (K): 2.467 -0.300 -3.011 0.605 -0.918 0.618 DATA CS_STAT_INFO N RMS: 2.321 ppm Count: 50 Average Difference: -0.278 +/- 2.328 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 50 Average Difference: 0.075 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 2.821 ppm Count: 47 Average Difference: 2.263 +/- 1.702 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 50 Average Difference: 0.031 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 1.032 ppm Count: 50 Average Difference: 0.229 +/- 1.016 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 50 Average Difference: 0.037 +/- 0.521 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.478 114.478 115.447 -0.969 RESID 10 (T): HA 4.249 4.249 4.455 -0.206 RESID 10 (T): C 171.741 171.741 174.677 -2.936 RESID 10 (T): CA 62.036 62.036 61.673 0.363 RESID 10 (T): CB 69.784 69.784 69.629 0.155 RESID 10 (T): H 8.118 8.118 7.910 0.208 RESID 11 (K): N 124.759 124.759 121.607 3.152 RESID 11 (K): HA 4.171 4.171 4.568 -0.397 RESID 11 (K): C 172.964 172.964 176.762 -3.798 RESID 11 (K): CA 56.185 56.185 55.164 1.021 RESID 11 (K): CB 32.819 32.819 33.837 -1.018 RESID 11 (K): H 8.442 8.442 8.390 0.052 RESID 12 (K): N 123.320 123.320 119.928 3.392 RESID 12 (K): HA 4.116 4.116 4.373 -0.257 RESID 12 (K): C 173.147 173.147 176.936 -3.789 RESID 12 (K): CA 56.308 56.308 57.513 -1.205 RESID 12 (K): CB 33.205 33.205 33.311 -0.106 RESID 12 (K): H 8.239 8.239 8.389 -0.150 RESID 13 (Y): N 119.413 119.413 119.080 0.333 RESID 13 (Y): HA 4.412 4.412 4.642 -0.230 RESID 13 (Y): C 172.016 172.016 174.876 -2.860 RESID 13 (Y): CA 57.378 57.378 57.223 0.155 RESID 13 (Y): CB 39.946 39.946 40.055 -0.109 RESID 13 (Y): H 8.286 8.286 7.905 0.381 RESID 14 (D): N 120.647 120.647 122.810 -2.163 RESID 14 (D): HA 4.687 4.687 4.833 -0.146 RESID 14 (D): C 173.276 173.276 174.698 -1.422 RESID 14 (D): CA 52.636 52.636 54.075 -1.439 RESID 14 (D): CB 40.205 40.205 41.966 -1.761 RESID 14 (D): H 8.611 8.611 8.487 0.124 RESID 15 (L): N 126.198 126.198 126.440 -0.242 RESID 15 (L): HA 3.733 3.733 4.678 -0.945 RESID 15 (L): C 175.592 175.592 177.285 -1.693 RESID 15 (L): CA 53.375 53.375 53.864 -0.489 RESID 15 (L): CB 39.946 39.946 41.419 -1.473 RESID 15 (L): H 8.877 8.877 8.476 0.401 RESID 16 (S): N 116.464 116.464 118.807 -2.343 RESID 16 (S): HA 4.142 4.142 4.089 0.053 RESID 16 (S): C 173.247 173.247 174.311 -1.064 RESID 16 (S): CA 61.699 61.699 60.962 0.737 RESID 16 (S): CB 62.708 62.708 63.705 -0.997 RESID 16 (S): H 8.132 8.132 8.211 -0.079 RESID 17 (K): N 118.179 118.179 118.924 -0.745 RESID 17 (K): HA 4.501 4.501 4.533 -0.032 RESID 17 (K): C 175.079 175.079 174.725 0.354 RESID 17 (K): CA 55.194 55.194 56.375 -1.181 RESID 17 (K): CB 32.053 32.053 33.346 -1.293 RESID 17 (K): H 8.496 8.496 8.141 0.355 RESID 18 (W): N 121.857 121.857 123.078 -1.221 RESID 18 (W): HA 4.592 4.592 5.006 -0.414 RESID 18 (W): C 174.862 174.862 175.574 -0.712 RESID 18 (W): CA 58.185 58.185 55.141 3.044 RESID 18 (W): CB 28.632 28.632 32.208 -3.576 RESID 18 (W): H 7.830 7.830 8.488 -0.658 RESID 19 (K): N 123.014 123.014 121.043 1.971 RESID 19 (K): HA 4.545 4.545 4.079 0.466 RESID 19 (K): C 175.094 175.094 177.290 -2.196 RESID 19 (K): CA 55.269 55.269 55.350 -0.081 RESID 19 (K): CB 33.091 33.091 33.335 -0.244 RESID 19 (K): H 9.533 9.533 8.014 1.519 RESID 20 (Y): N 124.553 124.553 120.261 4.292 RESID 20 (Y): HA 4.015 4.015 4.140 -0.125 RESID 20 (Y): C 174.531 174.531 178.035 -3.504 RESID 20 (Y): CA 63.137 63.137 62.035 1.101 RESID 20 (Y): CB 38.114 38.114 37.196 0.918 RESID 20 (Y): H 9.400 9.400 7.821 1.579 RESID 21 (A): N 117.974 117.974 122.786 -4.812 RESID 21 (A): HA 3.817 3.817 4.132 -0.315 RESID 21 (A): C 176.314 176.314 179.406 -3.092 RESID 21 (A): CA 55.352 55.352 55.582 -0.230 RESID 21 (A): CB 18.607 18.607 17.643 0.964 RESID 21 (A): H 8.991 8.991 8.555 0.436 RESID 22 (E): N 115.300 115.300 118.992 -3.692 RESID 22 (E): HA 4.107 4.107 4.018 0.089 RESID 22 (E): C 177.380 177.380 179.145 -1.765 RESID 22 (E): CA 58.430 58.430 58.863 -0.433 RESID 22 (E): CB 29.870 29.870 28.755 1.115 RESID 22 (E): H 6.842 6.842 8.560 -1.718 RESID 23 (L): N 122.086 122.086 122.065 0.021 RESID 23 (L): HA 4.166 4.166 4.229 -0.063 RESID 23 (L): C 174.830 174.830 179.286 -4.456 RESID 23 (L): CA 58.643 58.643 58.447 0.196 RESID 23 (L): CB 43.111 43.111 42.087 1.024 RESID 23 (L): H 7.906 7.906 8.429 -0.523 RESID 24 (R): N 117.974 117.974 119.111 -1.137 RESID 24 (R): HA 3.659 3.659 3.905 -0.246 RESID 24 (R): C 175.240 175.240 178.198 -2.958 RESID 24 (R): CA 59.031 59.031 59.913 -0.881 RESID 24 (R): CB 29.834 29.834 30.097 -0.263 RESID 24 (R): H 8.220 8.220 8.258 -0.038 RESID 25 (D): N 118.179 118.179 118.937 -0.758 RESID 25 (D): HA 4.386 4.386 4.398 -0.012 RESID 25 (D): C 176.554 176.554 178.466 -1.912 RESID 25 (D): CA 57.287 57.287 57.662 -0.375 RESID 25 (D): CB 40.042 40.042 40.998 -0.956 RESID 25 (D): H 8.482 8.482 8.272 0.210 RESID 26 (T): N 118.385 118.385 116.490 1.895 RESID 26 (T): HA 3.900 3.900 4.089 -0.189 RESID 26 (T): C 173.365 173.365 177.054 -3.689 RESID 26 (T): CA 67.774 67.774 66.309 1.464 RESID 26 (T): CB 67.779 67.779 69.054 -1.275 RESID 26 (T): H 7.930 7.930 8.582 -0.652 RESID 27 (I): N 122.497 122.497 119.494 3.003 RESID 27 (I): HA 3.645 3.645 3.925 -0.280 RESID 27 (I): C 174.485 174.485 176.110 -1.625 RESID 27 (I): CA 64.618 64.618 63.347 1.271 RESID 27 (I): CB 37.652 37.652 38.161 -0.509 RESID 27 (I): H 8.145 8.145 7.973 0.172 RESID 28 (N): N 115.095 115.095 115.583 -0.488 RESID 28 (N): HA 4.622 4.622 4.767 -0.145 RESID 28 (N): C 173.902 173.902 175.956 -2.054 RESID 28 (N): CA 54.429 54.429 54.148 0.281 RESID 28 (N): CB 39.169 39.169 39.645 -0.476 RESID 28 (N): H 7.700 7.700 8.164 -0.464 RESID 29 (T): N 107.692 107.692 109.560 -1.868 RESID 29 (T): HA 4.606 4.606 4.522 0.084 RESID 29 (T): C 172.290 172.290 175.383 -3.093 RESID 29 (T): CA 62.629 62.629 62.331 0.298 RESID 29 (T): CB 72.232 72.232 70.084 2.148 RESID 29 (T): H 7.592 7.592 8.153 -0.561 RESID 30 (S): N 117.670 117.670 117.631 0.039 RESID 30 (S): HA 4.298 4.298 4.627 -0.329 RESID 30 (S): C 172.473 172.473 172.833 -0.360 RESID 30 (S): CA 59.633 59.633 58.663 0.970 RESID 30 (S): CB 64.278 64.278 64.766 -0.488 RESID 30 (S): H 8.701 8.701 8.020 0.681 RESID 31 (C): N 121.263 121.263 119.525 1.738 RESID 31 (C): HA 4.781 4.781 4.622 0.159 RESID 31 (C): C 170.861 170.861 172.469 -1.608 RESID 31 (C): CA 57.405 57.405 58.720 -1.315 RESID 31 (C): CB 28.303 28.303 28.893 -0.590 RESID 31 (C): H 8.719 8.719 8.466 0.253 RESID 32 (D): N 124.542 124.542 126.805 -2.263 RESID 32 (D): HA 4.622 4.622 4.715 -0.093 RESID 32 (D): C 172.541 172.541 176.138 -3.597 RESID 32 (D): CA 53.154 53.154 53.784 -0.630 RESID 32 (D): CB 41.241 41.241 42.981 -1.740 RESID 32 (D): H 8.551 8.551 8.305 0.246 RESID 33 (I): N 125.170 125.170 121.915 3.255 RESID 33 (I): HA 3.694 3.694 3.558 0.136 RESID 33 (I): C 175.743 175.743 176.740 -0.997 RESID 33 (I): CA 64.736 64.736 64.416 0.320 RESID 33 (I): CB 37.815 37.815 37.834 -0.019 RESID 33 (I): H 8.464 8.464 8.526 -0.062 RESID 34 (E): N 121.058 121.058 118.931 2.127 RESID 34 (E): HA 4.142 4.142 3.723 0.419 RESID 34 (E): C 176.406 176.406 177.953 -1.547 RESID 34 (E): CA 59.111 59.111 58.435 0.676 RESID 34 (E): CB 29.722 29.722 28.775 0.947 RESID 34 (E): H 8.186 8.186 7.982 0.204 RESID 35 (L): N 124.965 124.965 121.177 3.788 RESID 35 (L): HA 3.635 3.635 3.897 -0.262 RESID 35 (L): C 176.399 176.399 178.861 -2.462 RESID 35 (L): CA 57.029 57.029 57.380 -0.351 RESID 35 (L): CB 40.982 40.982 41.165 -0.183 RESID 35 (L): H 7.849 7.849 7.848 0.001 RESID 36 (L): N 120.453 120.453 117.898 2.555 RESID 36 (L): HA 3.679 3.679 3.757 -0.078 RESID 36 (L): C 176.280 176.280 178.854 -2.574 RESID 36 (L): CA 58.735 58.735 57.990 0.745 RESID 36 (L): CB 42.469 42.469 40.693 1.776 RESID 36 (L): H 8.867 8.867 8.557 0.310 RESID 37 (A): N 120.030 120.030 121.630 -1.600 RESID 37 (A): HA 4.008 4.008 3.757 0.251 RESID 37 (A): C 177.606 177.606 179.327 -1.721 RESID 37 (A): CA 55.101 55.101 55.051 0.050 RESID 37 (A): CB 17.641 17.641 17.701 -0.060 RESID 37 (A): H 7.624 7.624 7.846 -0.222 RESID 38 (A): N 121.675 121.675 121.764 -0.089 RESID 38 (A): HA 4.110 4.110 4.068 0.042 RESID 38 (A): C 178.452 178.452 179.087 -0.635 RESID 38 (A): CA 54.829 54.829 54.706 0.123 RESID 38 (A): CB 18.008 18.008 18.050 -0.042 RESID 38 (A): H 7.681 7.681 8.319 -0.638 RESID 39 (C): N 119.413 119.413 117.685 1.728 RESID 39 (C): HA 3.745 3.745 3.851 -0.106 RESID 39 (C): C 173.860 173.860 176.644 -2.784 RESID 39 (C): CA 63.819 63.819 64.047 -0.228 RESID 39 (C): CB 27.310 27.310 27.548 -0.238 RESID 39 (C): H 8.806 8.806 7.995 0.811 RESID 40 (R): N 119.824 119.824 119.908 -0.084 RESID 40 (R): HA 3.919 3.919 3.864 0.055 RESID 40 (R): C 176.108 176.108 178.144 -2.036 RESID 40 (R): CA 60.532 60.532 59.944 0.588 RESID 40 (R): CB 29.846 29.846 29.996 -0.150 RESID 40 (R): H 8.382 8.382 8.417 -0.035 RESID 41 (E): N 119.618 119.618 118.873 0.745 RESID 41 (E): HA 4.087 4.087 3.849 0.238 RESID 41 (E): C 171.786 171.786 179.268 -7.482 RESID 41 (E): CA 59.200 59.200 59.723 -0.523 RESID 41 (E): CB 29.277 29.277 29.266 0.011 RESID 41 (E): H 7.949 7.949 8.107 -0.158 RESID 42 (E): N 121.469 121.469 119.656 1.813 RESID 42 (E): HA 4.310 4.310 4.137 0.173 RESID 42 (E): C 173.408 173.408 179.130 -5.722 RESID 42 (E): CA 58.259 58.259 59.258 -0.999 RESID 42 (E): CB 28.142 28.142 29.376 -1.234 RESID 42 (E): H 7.980 7.980 8.060 -0.080 RESID 43 (F): N 119.824 119.824 120.353 -0.529 RESID 43 (F): HA 4.114 4.114 4.188 -0.074 RESID 43 (F): C 175.299 175.299 178.583 -3.284 RESID 43 (F): CA 61.663 61.663 62.249 -0.586 RESID 43 (F): CB 39.207 39.207 38.574 0.633 RESID 43 (F): H 8.717 8.717 8.739 -0.022 RESID 44 (H): N 116.534 116.534 117.865 -1.331 RESID 44 (H): HA 4.281 4.281 4.306 -0.025 RESID 44 (H): C 174.771 174.771 177.861 -3.090 RESID 44 (H): CA 59.537 59.537 60.082 -0.545 RESID 44 (H): CB 29.502 29.502 29.471 0.031 RESID 44 (H): H 8.105 8.105 8.952 -0.847 RESID 45 (R): N 120.875 120.875 120.314 0.561 RESID 45 (R): HA 3.923 3.923 3.994 -0.071 RESID 45 (R): C 176.310 176.310 178.594 -2.284 RESID 45 (R): CA 59.766 59.766 59.671 0.095 RESID 45 (R): CB 30.279 30.279 30.240 0.039 RESID 45 (R): H 8.278 8.278 8.463 -0.185 RESID 46 (R): N 116.740 116.740 119.467 -2.727 RESID 46 (R): HA 3.959 3.959 4.125 -0.166 RESID 46 (R): C 176.046 176.046 179.017 -2.971 RESID 46 (R): CA 58.834 58.834 58.581 0.253 RESID 46 (R): CB 29.858 29.858 29.761 0.097 RESID 46 (R): H 8.068 8.068 8.407 -0.339 RESID 47 (L): N 120.441 120.441 120.270 0.171 RESID 47 (L): HA 3.931 3.931 4.220 -0.289 RESID 47 (L): CA 59.766 59.766 57.731 2.035 RESID 47 (L): CB 41.625 41.625 42.015 -0.390 RESID 47 (L): H 7.868 7.868 8.522 -0.654 RESID 48 (K): N 119.413 119.413 120.632 -1.219 RESID 48 (K): HA 4.079 4.079 4.037 0.042 RESID 48 (K): C 176.354 176.354 178.969 -2.615 RESID 48 (K): CA 58.157 58.157 60.148 -1.992 RESID 48 (K): CB 32.064 32.064 32.594 -0.530 RESID 48 (K): H 7.784 7.784 8.385 -0.601 RESID 49 (V): N 119.618 119.618 117.411 2.207 RESID 49 (V): HA 3.828 3.828 3.832 -0.004 RESID 49 (V): C 174.195 174.195 177.777 -3.582 RESID 49 (V): CA 64.919 64.919 65.724 -0.805 RESID 49 (V): CB 32.309 32.309 31.011 1.298 RESID 49 (V): H 7.767 7.767 8.229 -0.462 RESID 50 (Y): N 122.497 122.497 120.987 1.510 RESID 50 (Y): HA 4.164 4.164 4.107 0.057 RESID 50 (Y): CA 59.302 59.302 62.098 -2.796 RESID 50 (Y): CB 38.286 38.286 38.478 -0.192 RESID 50 (Y): H 8.142 8.142 8.201 -0.059 RESID 51 (H): N 119.002 119.002 116.917 2.085 RESID 51 (H): HA 4.220 4.220 4.219 0.001 RESID 51 (H): C 174.214 174.214 177.692 -3.478 RESID 51 (H): CA 57.428 57.428 58.878 -1.450 RESID 51 (H): CB 30.099 30.099 30.824 -0.725 RESID 51 (H): H 8.427 8.427 8.074 0.353 RESID 52 (A): N 123.731 123.731 123.137 0.594 RESID 52 (A): HA 4.141 4.141 4.133 0.008 RESID 52 (A): C 176.134 176.134 179.188 -3.054 RESID 52 (A): CA 54.098 54.098 54.514 -0.416 RESID 52 (A): CB 18.195 18.195 18.263 -0.068 RESID 52 (A): H 8.072 8.072 8.085 -0.013 RESID 53 (W): N 120.614 120.614 120.229 0.385 RESID 53 (W): HA 4.349 4.349 4.367 -0.018 RESID 53 (W): C 173.394 173.394 176.478 -3.084 RESID 53 (W): CA 58.776 58.776 58.473 0.303 RESID 53 (W): CB 28.661 28.661 28.993 -0.332 RESID 53 (W): H 8.045 8.045 8.233 -0.188 RESID 54 (K): N 121.675 121.675 118.338 3.337 RESID 54 (K): HA 4.179 4.179 3.755 0.424 RESID 54 (K): CA 56.089 56.089 58.287 -2.198 RESID 54 (K): CB 32.064 32.064 32.204 -0.140 RESID 54 (K): H 8.230 8.230 7.333 0.897 RESID 55 (S): N 114.683 114.683 114.034 0.649 RESID 55 (S): HA 4.163 4.163 4.139 0.024 RESID 55 (S): C 177.387 177.387 172.262 5.125 RESID 55 (S): CA 59.440 59.440 58.665 0.775 RESID 55 (S): CB 63.319 63.319 63.458 -0.139 RESID 55 (S): H 7.920 7.920 7.518 0.402 RESID 56 (K): N 122.086 122.086 124.481 -2.395 RESID 56 (K): HA 4.161 4.161 4.291 -0.130 RESID 56 (K): C 174.830 174.830 174.666 0.164 RESID 56 (K): CA 57.069 57.069 56.559 0.510 RESID 56 (K): CB 32.787 32.787 33.405 -0.618 RESID 56 (K): H 7.907 7.907 8.107 -0.200 RESID 57 (N): N 118.385 118.385 118.036 0.349 RESID 57 (N): HA 4.527 4.527 4.389 0.138 RESID 57 (N): C 175.845 175.845 173.688 2.157 RESID 57 (N): CA 53.348 53.348 53.685 -0.337 RESID 57 (N): CB 38.842 38.842 36.723 2.119 RESID 57 (N): H 8.019 8.019 7.910 0.109 RESID 58 (K): N 121.675 121.675 114.161 7.514 RESID 58 (K): HA 4.195 4.195 3.960 0.235 RESID 58 (K): C 175.343 175.343 175.546 -0.203 RESID 58 (K): CA 56.489 56.489 56.611 -0.122 RESID 58 (K): CB 32.711 32.711 31.902 0.809 RESID 58 (K): H 8.039 8.039 8.047 -0.008 RESID 59 (K): N 123.434 123.434 124.242 -0.808 RESID 59 (K): HA 4.225 4.225 4.139 0.086 RESID 59 (K): C 172.827 172.827 176.714 -3.887 RESID 59 (K): CA 56.213 56.213 56.182 0.031 RESID 59 (K): CB 32.913 32.913 32.619 0.294 RESID 59 (K): H 8.348 8.348 8.375 -0.027 N HA C CA CB H RESID 11 (K): 3.152 -0.397 -3.798 1.021 -1.018 0.052 RESID 12 (K): 3.392 -0.257 -3.789 -1.205 -0.106 -0.150 RESID 13 (Y): 0.333 -0.230 -2.860 0.155 -0.109 0.381 RESID 14 (D): -2.163 -0.146 -1.422 -1.439 -1.761 0.124 RESID 15 (L): -0.242 -0.945 -1.693 -0.489 -1.473 0.401 RESID 16 (S): -2.343 0.053 -1.064 0.737 -0.997 -0.079 RESID 17 (K): -0.745 -0.032 0.354 -1.181 -1.293 0.355 RESID 18 (W): -1.221 -0.414 -0.712 3.044 -3.576 -0.658 RESID 19 (K): 1.971 0.466 -2.196 -0.081 -0.244 1.519 RESID 20 (Y): 4.292 -0.125 -3.504 1.101 0.918 1.579 RESID 21 (A): -4.812 -0.315 -3.092 -0.230 0.964 0.436 RESID 22 (E): -3.692 0.089 -1.765 -0.433 1.115 -1.718 RESID 23 (L): 0.021 -0.063 -4.456 0.196 1.024 -0.523 RESID 24 (R): -1.137 -0.246 -2.958 -0.881 -0.263 -0.038 RESID 25 (D): -0.758 -0.012 -1.912 -0.375 -0.956 0.210 RESID 26 (T): 1.895 -0.189 -3.689 1.464 -1.275 -0.652 RESID 27 (I): 3.003 -0.280 -1.625 1.271 -0.509 0.172 RESID 28 (N): -0.488 -0.145 -2.054 0.281 -0.476 -0.464 RESID 29 (T): -1.868 0.084 -3.093 0.298 2.148 -0.561 RESID 30 (S): 0.039 -0.329 -0.360 0.970 -0.488 0.681 RESID 31 (C): 1.738 0.159 -1.608 -1.315 -0.590 0.253 RESID 32 (D): -2.263 -0.093 -3.597 -0.630 -1.740 0.246 RESID 33 (I): 3.255 0.136 -0.997 0.320 -0.019 -0.062 RESID 34 (E): 2.127 0.419 -1.547 0.676 0.947 0.204 RESID 35 (L): 3.788 -0.262 -2.462 -0.351 -0.183 0.001 RESID 36 (L): 2.555 -0.078 -2.574 0.745 1.776 0.310 RESID 37 (A): -1.600 0.251 -1.721 0.050 -0.060 -0.222 RESID 38 (A): -0.089 0.042 -0.635 0.123 -0.042 -0.638 RESID 39 (C): 1.728 -0.106 -2.784 -0.228 -0.238 0.811 RESID 40 (R): -0.084 0.055 -2.036 0.588 -0.150 -0.035 RESID 41 (E): 0.745 0.238 -7.482 -0.523 0.011 -0.158 RESID 42 (E): 1.813 0.173 -5.722 -0.999 -1.234 -0.080 RESID 43 (F): -0.529 -0.074 -3.284 -0.586 0.633 -0.022 RESID 44 (H): -1.331 -0.025 -3.090 -0.545 0.031 -0.847 RESID 45 (R): 0.561 -0.071 -2.284 0.095 0.039 -0.185 RESID 46 (R): -2.727 -0.166 -2.971 0.253 0.097 -0.339 RESID 47 (L): 0.171 -0.289 ----- 2.035 -0.390 -0.654 RESID 48 (K): -1.219 0.042 -2.615 -1.992 -0.530 -0.601 RESID 49 (V): 2.207 -0.004 -3.582 -0.805 1.298 -0.462 RESID 50 (Y): 1.510 0.057 ----- -2.796 -0.192 -0.059 RESID 51 (H): 2.085 0.001 -3.478 -1.450 -0.725 0.353 RESID 52 (A): 0.594 0.008 -3.054 -0.416 -0.068 -0.013 RESID 53 (W): 0.385 -0.018 -3.084 0.303 -0.332 -0.188 RESID 54 (K): 3.337 0.424 ----- -2.198 -0.140 0.897 RESID 55 (S): 0.649 0.024 5.125 0.775 -0.139 0.402 RESID 56 (K): -2.395 -0.130 0.164 0.510 -0.618 -0.200 RESID 57 (N): 0.349 0.138 2.157 -0.337 2.119 0.109 RESID 58 (K): 7.514 0.235 -0.203 -0.122 0.809 -0.008 RESID 59 (K): -0.808 0.086 -3.887 0.031 0.294 -0.027 DATA CS_STAT_INFO N RMS: 2.295 ppm Count: 50 Average Difference: -0.435 +/- 2.277 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 50 Average Difference: 0.049 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 2.957 ppm Count: 47 Average Difference: 2.253 +/- 1.937 ppm DATA CS_STAT_INFO CA RMS: 1.039 ppm Count: 50 Average Difference: 0.084 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 1.018 ppm Count: 50 Average Difference: 0.151 +/- 1.017 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 50 Average Difference: -0.001 +/- 0.556 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.478 114.478 114.829 -0.351 RESID 10 (T): HA 4.249 4.249 4.472 -0.223 RESID 10 (T): C 171.741 171.741 175.406 -3.665 RESID 10 (T): CA 62.036 62.036 61.431 0.605 RESID 10 (T): CB 69.784 69.784 69.657 0.127 RESID 10 (T): H 8.118 8.118 8.223 -0.105 RESID 11 (K): N 124.759 124.759 121.384 3.375 RESID 11 (K): HA 4.171 4.171 4.191 -0.020 RESID 11 (K): C 172.964 172.964 177.436 -4.472 RESID 11 (K): CA 56.185 56.185 56.992 -0.807 RESID 11 (K): CB 32.819 32.819 32.859 -0.040 RESID 11 (K): H 8.442 8.442 8.511 -0.068 RESID 12 (K): N 123.320 123.320 119.340 3.980 RESID 12 (K): HA 4.116 4.116 4.150 -0.034 RESID 12 (K): C 173.147 173.147 177.034 -3.887 RESID 12 (K): CA 56.308 56.308 58.238 -1.930 RESID 12 (K): CB 33.205 33.205 32.697 0.508 RESID 12 (K): H 8.239 8.239 8.327 -0.088 RESID 13 (Y): N 119.413 119.413 116.578 2.835 RESID 13 (Y): HA 4.412 4.412 4.610 -0.198 RESID 13 (Y): C 172.016 172.016 174.899 -2.883 RESID 13 (Y): CA 57.378 57.378 57.722 -0.344 RESID 13 (Y): CB 39.946 39.946 41.030 -1.084 RESID 13 (Y): H 8.286 8.286 7.976 0.310 RESID 14 (D): N 120.647 120.647 121.507 -0.860 RESID 14 (D): HA 4.687 4.687 4.814 -0.127 RESID 14 (D): C 173.276 173.276 174.857 -1.581 RESID 14 (D): CA 52.636 52.636 54.147 -1.511 RESID 14 (D): CB 40.205 40.205 41.643 -1.438 RESID 14 (D): H 8.611 8.611 8.511 0.100 RESID 15 (L): N 126.198 126.198 126.292 -0.094 RESID 15 (L): HA 3.733 3.733 4.657 -0.924 RESID 15 (L): C 175.592 175.592 177.340 -1.748 RESID 15 (L): CA 53.375 53.375 54.014 -0.639 RESID 15 (L): CB 39.946 39.946 41.539 -1.593 RESID 15 (L): H 8.877 8.877 8.392 0.485 RESID 16 (S): N 116.464 116.464 118.470 -2.006 RESID 16 (S): HA 4.142 4.142 4.141 0.001 RESID 16 (S): C 173.247 173.247 174.216 -0.969 RESID 16 (S): CA 61.699 61.699 61.091 0.608 RESID 16 (S): CB 62.708 62.708 63.705 -0.997 RESID 16 (S): H 8.132 8.132 8.165 -0.033 RESID 17 (K): N 118.179 118.179 119.710 -1.531 RESID 17 (K): HA 4.501 4.501 4.528 -0.027 RESID 17 (K): C 175.079 175.079 175.469 -0.390 RESID 17 (K): CA 55.194 55.194 56.371 -1.177 RESID 17 (K): CB 32.053 32.053 33.536 -1.483 RESID 17 (K): H 8.496 8.496 8.086 0.410 RESID 18 (W): N 121.857 121.857 124.455 -2.598 RESID 18 (W): HA 4.592 4.592 4.914 -0.322 RESID 18 (W): C 174.862 174.862 175.397 -0.535 RESID 18 (W): CA 58.185 58.185 54.834 3.351 RESID 18 (W): CB 28.632 28.632 32.664 -4.032 RESID 18 (W): H 7.830 7.830 8.471 -0.641 RESID 19 (K): N 123.014 123.014 119.477 3.537 RESID 19 (K): HA 4.545 4.545 4.464 0.081 RESID 19 (K): C 175.094 175.094 177.677 -2.583 RESID 19 (K): CA 55.269 55.269 54.210 1.059 RESID 19 (K): CB 33.091 33.091 33.249 -0.158 RESID 19 (K): H 9.533 9.533 8.246 1.287 RESID 20 (Y): N 124.553 124.553 120.695 3.858 RESID 20 (Y): HA 4.015 4.015 4.155 -0.140 RESID 20 (Y): C 174.531 174.531 177.645 -3.114 RESID 20 (Y): CA 63.137 63.137 61.180 1.957 RESID 20 (Y): CB 38.114 38.114 36.855 1.259 RESID 20 (Y): H 9.400 9.400 7.987 1.413 RESID 21 (A): N 117.974 117.974 123.358 -5.384 RESID 21 (A): HA 3.817 3.817 4.139 -0.322 RESID 21 (A): C 176.314 176.314 179.298 -2.984 RESID 21 (A): CA 55.352 55.352 55.446 -0.094 RESID 21 (A): CB 18.607 18.607 17.534 1.073 RESID 21 (A): H 8.991 8.991 7.999 0.992 RESID 22 (E): N 115.300 115.300 119.084 -3.784 RESID 22 (E): HA 4.107 4.107 3.981 0.126 RESID 22 (E): C 177.380 177.380 179.135 -1.755 RESID 22 (E): CA 58.430 58.430 58.850 -0.420 RESID 22 (E): CB 29.870 29.870 28.679 1.191 RESID 22 (E): H 6.842 6.842 8.477 -1.635 RESID 23 (L): N 122.086 122.086 122.013 0.073 RESID 23 (L): HA 4.166 4.166 4.235 -0.069 RESID 23 (L): C 174.830 174.830 179.261 -4.431 RESID 23 (L): CA 58.643 58.643 58.445 0.198 RESID 23 (L): CB 43.111 43.111 42.073 1.038 RESID 23 (L): H 7.906 7.906 8.472 -0.566 RESID 24 (R): N 117.974 117.974 119.119 -1.145 RESID 24 (R): HA 3.659 3.659 3.886 -0.227 RESID 24 (R): C 175.240 175.240 178.441 -3.201 RESID 24 (R): CA 59.031 59.031 60.006 -0.975 RESID 24 (R): CB 29.834 29.834 30.191 -0.357 RESID 24 (R): H 8.220 8.220 8.231 -0.011 RESID 25 (D): N 118.179 118.179 118.524 -0.345 RESID 25 (D): HA 4.386 4.386 4.414 -0.028 RESID 25 (D): C 176.554 176.554 178.513 -1.959 RESID 25 (D): CA 57.287 57.287 57.468 -0.181 RESID 25 (D): CB 40.042 40.042 40.830 -0.788 RESID 25 (D): H 8.482 8.482 8.357 0.125 RESID 26 (T): N 118.385 118.385 116.566 1.819 RESID 26 (T): HA 3.900 3.900 4.036 -0.136 RESID 26 (T): C 173.365 173.365 176.959 -3.594 RESID 26 (T): CA 67.774 67.774 66.509 1.265 RESID 26 (T): CB 67.779 67.779 69.144 -1.365 RESID 26 (T): H 7.930 7.930 8.426 -0.496 RESID 27 (I): N 122.497 122.497 119.480 3.017 RESID 27 (I): HA 3.645 3.645 3.907 -0.262 RESID 27 (I): C 174.485 174.485 176.141 -1.656 RESID 27 (I): CA 64.618 64.618 63.470 1.148 RESID 27 (I): CB 37.652 37.652 38.141 -0.489 RESID 27 (I): H 8.145 8.145 7.976 0.169 RESID 28 (N): N 115.095 115.095 115.485 -0.390 RESID 28 (N): HA 4.622 4.622 4.763 -0.141 RESID 28 (N): C 173.902 173.902 175.943 -2.041 RESID 28 (N): CA 54.429 54.429 54.128 0.301 RESID 28 (N): CB 39.169 39.169 39.621 -0.452 RESID 28 (N): H 7.700 7.700 8.139 -0.439 RESID 29 (T): N 107.692 107.692 110.344 -2.652 RESID 29 (T): HA 4.606 4.606 4.524 0.082 RESID 29 (T): C 172.290 172.290 175.377 -3.087 RESID 29 (T): CA 62.629 62.629 62.329 0.300 RESID 29 (T): CB 72.232 72.232 70.278 1.954 RESID 29 (T): H 7.592 7.592 8.128 -0.536 RESID 30 (S): N 117.670 117.670 117.600 0.070 RESID 30 (S): HA 4.298 4.298 4.641 -0.343 RESID 30 (S): C 172.473 172.473 172.985 -0.512 RESID 30 (S): CA 59.633 59.633 58.862 0.771 RESID 30 (S): CB 64.278 64.278 64.672 -0.394 RESID 30 (S): H 8.701 8.701 8.287 0.414 RESID 31 (C): N 121.263 121.263 119.680 1.583 RESID 31 (C): HA 4.781 4.781 4.680 0.101 RESID 31 (C): C 170.861 170.861 172.386 -1.525 RESID 31 (C): CA 57.405 57.405 59.237 -1.832 RESID 31 (C): CB 28.303 28.303 29.084 -0.781 RESID 31 (C): H 8.719 8.719 8.462 0.257 RESID 32 (D): N 124.542 124.542 126.988 -2.446 RESID 32 (D): HA 4.622 4.622 4.733 -0.111 RESID 32 (D): C 172.541 172.541 176.508 -3.967 RESID 32 (D): CA 53.154 53.154 54.020 -0.866 RESID 32 (D): CB 41.241 41.241 42.961 -1.720 RESID 32 (D): H 8.551 8.551 8.292 0.259 RESID 33 (I): N 125.170 125.170 121.830 3.340 RESID 33 (I): HA 3.694 3.694 3.571 0.123 RESID 33 (I): C 175.743 175.743 176.948 -1.205 RESID 33 (I): CA 64.736 64.736 64.233 0.503 RESID 33 (I): CB 37.815 37.815 37.795 0.020 RESID 33 (I): H 8.464 8.464 8.601 -0.137 RESID 34 (E): N 121.058 121.058 119.298 1.760 RESID 34 (E): HA 4.142 4.142 3.788 0.354 RESID 34 (E): C 176.406 176.406 178.332 -1.926 RESID 34 (E): CA 59.111 59.111 58.608 0.503 RESID 34 (E): CB 29.722 29.722 28.676 1.046 RESID 34 (E): H 8.186 8.186 7.819 0.367 RESID 35 (L): N 124.965 124.965 121.237 3.728 RESID 35 (L): HA 3.635 3.635 3.960 -0.325 RESID 35 (L): C 176.399 176.399 178.898 -2.499 RESID 35 (L): CA 57.029 57.029 57.456 -0.427 RESID 35 (L): CB 40.982 40.982 41.213 -0.231 RESID 35 (L): H 7.849 7.849 7.886 -0.037 RESID 36 (L): N 120.453 120.453 117.909 2.544 RESID 36 (L): HA 3.679 3.679 3.790 -0.111 RESID 36 (L): C 176.280 176.280 178.905 -2.625 RESID 36 (L): CA 58.735 58.735 57.989 0.746 RESID 36 (L): CB 42.469 42.469 40.727 1.742 RESID 36 (L): H 8.867 8.867 8.617 0.250 RESID 37 (A): N 120.030 120.030 122.100 -2.070 RESID 37 (A): HA 4.008 4.008 3.797 0.211 RESID 37 (A): C 177.606 177.606 179.000 -1.394 RESID 37 (A): CA 55.101 55.101 55.069 0.032 RESID 37 (A): CB 17.641 17.641 17.767 -0.126 RESID 37 (A): H 7.624 7.624 7.894 -0.270 RESID 38 (A): N 121.675 121.675 120.791 0.884 RESID 38 (A): HA 4.110 4.110 3.937 0.173 RESID 38 (A): C 178.452 178.452 178.974 -0.522 RESID 38 (A): CA 54.829 54.829 54.925 -0.096 RESID 38 (A): CB 18.008 18.008 18.063 -0.055 RESID 38 (A): H 7.681 7.681 8.287 -0.606 RESID 39 (C): N 119.413 119.413 117.654 1.759 RESID 39 (C): HA 3.745 3.745 3.835 -0.090 RESID 39 (C): C 173.860 173.860 176.992 -3.132 RESID 39 (C): CA 63.819 63.819 63.928 -0.110 RESID 39 (C): CB 27.310 27.310 27.555 -0.245 RESID 39 (C): H 8.806 8.806 8.133 0.673 RESID 40 (R): N 119.824 119.824 119.219 0.605 RESID 40 (R): HA 3.919 3.919 3.893 0.026 RESID 40 (R): C 176.108 176.108 178.815 -2.707 RESID 40 (R): CA 60.532 60.532 60.154 0.378 RESID 40 (R): CB 29.846 29.846 30.076 -0.230 RESID 40 (R): H 8.382 8.382 8.575 -0.193 RESID 41 (E): N 119.618 119.618 118.613 1.005 RESID 41 (E): HA 4.087 4.087 4.105 -0.018 RESID 41 (E): C 171.786 171.786 179.297 -7.511 RESID 41 (E): CA 59.200 59.200 59.506 -0.306 RESID 41 (E): CB 29.277 29.277 29.011 0.266 RESID 41 (E): H 7.949 7.949 8.219 -0.270 RESID 42 (E): N 121.469 121.469 119.881 1.588 RESID 42 (E): HA 4.310 4.310 4.166 0.144 RESID 42 (E): C 173.408 173.408 179.220 -5.812 RESID 42 (E): CA 58.259 58.259 59.239 -0.980 RESID 42 (E): CB 28.142 28.142 29.454 -1.312 RESID 42 (E): H 7.980 7.980 8.150 -0.170 RESID 43 (F): N 119.824 119.824 120.740 -0.916 RESID 43 (F): HA 4.114 4.114 4.125 -0.011 RESID 43 (F): C 175.299 175.299 178.368 -3.069 RESID 43 (F): CA 61.663 61.663 61.938 -0.275 RESID 43 (F): CB 39.207 39.207 38.413 0.794 RESID 43 (F): H 8.717 8.717 8.660 0.057 RESID 44 (H): N 116.534 116.534 117.474 -0.940 RESID 44 (H): HA 4.281 4.281 4.333 -0.052 RESID 44 (H): C 174.771 174.771 178.033 -3.262 RESID 44 (H): CA 59.537 59.537 60.578 -1.040 RESID 44 (H): CB 29.502 29.502 29.727 -0.225 RESID 44 (H): H 8.105 8.105 8.773 -0.668 RESID 45 (R): N 120.875 120.875 120.309 0.566 RESID 45 (R): HA 3.923 3.923 4.010 -0.087 RESID 45 (R): C 176.310 176.310 178.486 -2.176 RESID 45 (R): CA 59.766 59.766 59.801 -0.035 RESID 45 (R): CB 30.279 30.279 30.279 -0.000 RESID 45 (R): H 8.278 8.278 8.547 -0.269 RESID 46 (R): N 116.740 116.740 119.787 -3.047 RESID 46 (R): HA 3.959 3.959 4.072 -0.113 RESID 46 (R): C 176.046 176.046 179.022 -2.976 RESID 46 (R): CA 58.834 58.834 59.110 -0.276 RESID 46 (R): CB 29.858 29.858 29.766 0.092 RESID 46 (R): H 8.068 8.068 8.274 -0.206 RESID 47 (L): N 120.441 120.441 119.239 1.202 RESID 47 (L): HA 3.931 3.931 3.947 -0.016 RESID 47 (L): CA 59.766 59.766 57.713 2.053 RESID 47 (L): CB 41.625 41.625 41.617 0.008 RESID 47 (L): H 7.868 7.868 8.311 -0.443 RESID 48 (K): N 119.413 119.413 121.303 -1.890 RESID 48 (K): HA 4.079 4.079 4.185 -0.106 RESID 48 (K): C 176.354 176.354 179.105 -2.751 RESID 48 (K): CA 58.157 58.157 60.066 -1.909 RESID 48 (K): CB 32.064 32.064 32.757 -0.693 RESID 48 (K): H 7.784 7.784 8.361 -0.577 RESID 49 (V): N 119.618 119.618 117.296 2.322 RESID 49 (V): HA 3.828 3.828 3.950 -0.122 RESID 49 (V): C 174.195 174.195 177.769 -3.574 RESID 49 (V): CA 64.919 64.919 65.871 -0.952 RESID 49 (V): CB 32.309 32.309 31.083 1.226 RESID 49 (V): H 7.767 7.767 8.220 -0.453 RESID 50 (Y): N 122.497 122.497 121.407 1.090 RESID 50 (Y): HA 4.164 4.164 4.036 0.128 RESID 50 (Y): CA 59.302 59.302 62.290 -2.988 RESID 50 (Y): CB 38.286 38.286 38.443 -0.157 RESID 50 (Y): H 8.142 8.142 8.236 -0.094 RESID 51 (H): N 119.002 119.002 116.760 2.242 RESID 51 (H): HA 4.220 4.220 4.242 -0.022 RESID 51 (H): C 174.214 174.214 177.056 -2.842 RESID 51 (H): CA 57.428 57.428 58.453 -1.025 RESID 51 (H): CB 30.099 30.099 30.082 0.017 RESID 51 (H): H 8.427 8.427 8.022 0.405 RESID 52 (A): N 123.731 123.731 123.068 0.663 RESID 52 (A): HA 4.141 4.141 4.160 -0.019 RESID 52 (A): C 176.134 176.134 179.741 -3.607 RESID 52 (A): CA 54.098 54.098 54.822 -0.724 RESID 52 (A): CB 18.195 18.195 18.218 -0.023 RESID 52 (A): H 8.072 8.072 8.149 -0.077 RESID 53 (W): N 120.614 120.614 118.675 1.939 RESID 53 (W): HA 4.349 4.349 4.367 -0.018 RESID 53 (W): C 173.394 173.394 177.524 -4.130 RESID 53 (W): CA 58.776 58.776 60.942 -2.166 RESID 53 (W): CB 28.661 28.661 28.994 -0.333 RESID 53 (W): H 8.045 8.045 8.394 -0.349 RESID 54 (K): N 121.675 121.675 117.668 4.007 RESID 54 (K): HA 4.179 4.179 4.004 0.175 RESID 54 (K): CA 56.089 56.089 57.995 -1.906 RESID 54 (K): CB 32.064 32.064 32.120 -0.056 RESID 54 (K): H 8.230 8.230 7.380 0.850 RESID 55 (S): N 114.683 114.683 114.178 0.505 RESID 55 (S): HA 4.163 4.163 4.280 -0.117 RESID 55 (S): C 177.387 177.387 176.167 1.220 RESID 55 (S): CA 59.440 59.440 60.669 -1.229 RESID 55 (S): CB 63.319 63.319 63.346 -0.027 RESID 55 (S): H 7.920 7.920 7.963 -0.043 RESID 56 (K): N 122.086 122.086 122.304 -0.218 RESID 56 (K): HA 4.161 4.161 4.059 0.102 RESID 56 (K): C 174.830 174.830 175.917 -1.087 RESID 56 (K): CA 57.069 57.069 56.654 0.415 RESID 56 (K): CB 32.787 32.787 30.500 2.287 RESID 56 (K): H 7.907 7.907 7.657 0.250 RESID 57 (N): N 118.385 118.385 118.027 0.358 RESID 57 (N): HA 4.527 4.527 4.262 0.265 RESID 57 (N): C 175.845 175.845 174.515 1.330 RESID 57 (N): CA 53.348 53.348 55.863 -2.515 RESID 57 (N): CB 38.842 38.842 37.978 0.864 RESID 57 (N): H 8.019 8.019 8.739 -0.720 RESID 58 (K): N 121.675 121.675 121.948 -0.273 RESID 58 (K): HA 4.195 4.195 4.396 -0.201 RESID 58 (K): C 175.343 175.343 175.646 -0.303 RESID 58 (K): CA 56.489 56.489 56.417 0.072 RESID 58 (K): CB 32.711 32.711 33.308 -0.597 RESID 58 (K): H 8.039 8.039 8.162 -0.123 RESID 59 (K): N 123.434 123.434 126.921 -3.487 RESID 59 (K): HA 4.225 4.225 4.297 -0.072 RESID 59 (K): C 172.827 172.827 176.363 -3.536 RESID 59 (K): CA 56.213 56.213 57.129 -0.916 RESID 59 (K): CB 32.913 32.913 31.465 1.448 RESID 59 (K): H 8.348 8.348 8.812 -0.464 N HA C CA CB H RESID 11 (K): 3.375 -0.020 -4.472 -0.807 -0.040 -0.068 RESID 12 (K): 3.980 -0.034 -3.887 -1.930 0.508 -0.088 RESID 13 (Y): 2.835 -0.198 -2.883 -0.344 -1.084 0.310 RESID 14 (D): -0.860 -0.127 -1.581 -1.511 -1.438 0.100 RESID 15 (L): -0.094 -0.924 -1.748 -0.639 -1.593 0.485 RESID 16 (S): -2.006 0.001 -0.969 0.608 -0.997 -0.033 RESID 17 (K): -1.531 -0.027 -0.390 -1.177 -1.483 0.410 RESID 18 (W): -2.598 -0.322 -0.535 3.351 -4.032 -0.641 RESID 19 (K): 3.537 0.081 -2.583 1.059 -0.158 1.287 RESID 20 (Y): 3.858 -0.140 -3.114 1.957 1.259 1.413 RESID 21 (A): -5.384 -0.322 -2.984 -0.094 1.073 0.992 RESID 22 (E): -3.784 0.126 -1.755 -0.420 1.191 -1.635 RESID 23 (L): 0.073 -0.069 -4.431 0.198 1.038 -0.566 RESID 24 (R): -1.145 -0.227 -3.201 -0.975 -0.357 -0.011 RESID 25 (D): -0.345 -0.028 -1.959 -0.181 -0.788 0.125 RESID 26 (T): 1.819 -0.136 -3.594 1.265 -1.365 -0.496 RESID 27 (I): 3.017 -0.262 -1.656 1.148 -0.489 0.169 RESID 28 (N): -0.390 -0.141 -2.041 0.301 -0.452 -0.439 RESID 29 (T): -2.652 0.082 -3.087 0.300 1.954 -0.536 RESID 30 (S): 0.070 -0.343 -0.512 0.771 -0.394 0.414 RESID 31 (C): 1.583 0.101 -1.525 -1.832 -0.781 0.257 RESID 32 (D): -2.446 -0.111 -3.967 -0.866 -1.720 0.259 RESID 33 (I): 3.340 0.123 -1.205 0.503 0.020 -0.137 RESID 34 (E): 1.760 0.354 -1.926 0.503 1.046 0.367 RESID 35 (L): 3.728 -0.325 -2.499 -0.427 -0.231 -0.037 RESID 36 (L): 2.544 -0.111 -2.625 0.746 1.742 0.250 RESID 37 (A): -2.070 0.211 -1.394 0.032 -0.126 -0.270 RESID 38 (A): 0.884 0.173 -0.522 -0.096 -0.055 -0.606 RESID 39 (C): 1.759 -0.090 -3.132 -0.110 -0.245 0.673 RESID 40 (R): 0.605 0.026 -2.707 0.378 -0.230 -0.193 RESID 41 (E): 1.005 -0.018 -7.511 -0.306 0.266 -0.270 RESID 42 (E): 1.588 0.144 -5.812 -0.980 -1.312 -0.170 RESID 43 (F): -0.916 -0.011 -3.069 -0.275 0.794 0.057 RESID 44 (H): -0.940 -0.052 -3.262 -1.040 -0.225 -0.668 RESID 45 (R): 0.566 -0.087 -2.176 -0.035 -0.000 -0.269 RESID 46 (R): -3.047 -0.113 -2.976 -0.276 0.092 -0.206 RESID 47 (L): 1.202 -0.016 ----- 2.053 0.008 -0.443 RESID 48 (K): -1.890 -0.106 -2.751 -1.909 -0.693 -0.577 RESID 49 (V): 2.322 -0.122 -3.574 -0.952 1.226 -0.453 RESID 50 (Y): 1.090 0.128 ----- -2.988 -0.157 -0.094 RESID 51 (H): 2.242 -0.022 -2.842 -1.025 0.017 0.405 RESID 52 (A): 0.663 -0.019 -3.607 -0.724 -0.023 -0.077 RESID 53 (W): 1.939 -0.018 -4.130 -2.166 -0.333 -0.349 RESID 54 (K): 4.007 0.175 ----- -1.906 -0.056 0.850 RESID 55 (S): 0.505 -0.117 1.220 -1.229 -0.027 -0.043 RESID 56 (K): -0.218 0.102 -1.087 0.415 2.287 0.250 RESID 57 (N): 0.358 0.265 1.330 -2.515 0.864 -0.720 RESID 58 (K): -0.273 -0.201 -0.303 0.072 -0.597 -0.123 RESID 59 (K): -3.487 -0.072 -3.536 -0.916 1.448 -0.464 DATA CS_STAT_INFO N RMS: 2.267 ppm Count: 50 Average Difference: -0.397 +/- 2.255 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 50 Average Difference: 0.061 +/- 0.199 ppm DATA CS_STAT_INFO C RMS: 2.956 ppm Count: 47 Average Difference: 2.482 +/- 1.623 ppm DATA CS_STAT_INFO CA RMS: 1.222 ppm Count: 50 Average Difference: 0.288 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 1.084 ppm Count: 50 Average Difference: 0.090 +/- 1.091 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 50 Average Difference: 0.034 +/- 0.534 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.478 114.478 113.684 0.794 RESID 10 (T): HA 4.249 4.249 4.626 -0.377 RESID 10 (T): C 171.741 171.741 174.542 -2.801 RESID 10 (T): CA 62.036 62.036 61.405 0.631 RESID 10 (T): CB 69.784 69.784 69.977 -0.193 RESID 10 (T): H 8.118 8.118 8.101 0.017 RESID 11 (K): N 124.759 124.759 121.234 3.525 RESID 11 (K): HA 4.171 4.171 4.490 -0.319 RESID 11 (K): C 172.964 172.964 176.346 -3.382 RESID 11 (K): CA 56.185 56.185 56.132 0.053 RESID 11 (K): CB 32.819 32.819 33.753 -0.934 RESID 11 (K): H 8.442 8.442 8.489 -0.047 RESID 12 (K): N 123.320 123.320 122.496 0.824 RESID 12 (K): HA 4.116 4.116 4.219 -0.103 RESID 12 (K): C 173.147 173.147 176.726 -3.579 RESID 12 (K): CA 56.308 56.308 57.701 -1.393 RESID 12 (K): CB 33.205 33.205 33.084 0.121 RESID 12 (K): H 8.239 8.239 8.665 -0.426 RESID 13 (Y): N 119.413 119.413 118.836 0.577 RESID 13 (Y): HA 4.412 4.412 4.622 -0.210 RESID 13 (Y): C 172.016 172.016 174.287 -2.271 RESID 13 (Y): CA 57.378 57.378 57.242 0.136 RESID 13 (Y): CB 39.946 39.946 40.339 -0.393 RESID 13 (Y): H 8.286 8.286 7.821 0.465 RESID 14 (D): N 120.647 120.647 121.234 -0.587 RESID 14 (D): HA 4.687 4.687 4.839 -0.152 RESID 14 (D): C 173.276 173.276 174.889 -1.613 RESID 14 (D): CA 52.636 52.636 54.459 -1.823 RESID 14 (D): CB 40.205 40.205 42.197 -1.992 RESID 14 (D): H 8.611 8.611 8.487 0.124 RESID 15 (L): N 126.198 126.198 126.337 -0.139 RESID 15 (L): HA 3.733 3.733 4.765 -1.032 RESID 15 (L): C 175.592 175.592 177.347 -1.755 RESID 15 (L): CA 53.375 53.375 54.252 -0.877 RESID 15 (L): CB 39.946 39.946 40.950 -1.004 RESID 15 (L): H 8.877 8.877 8.401 0.476 RESID 16 (S): N 116.464 116.464 117.144 -0.680 RESID 16 (S): HA 4.142 4.142 4.157 -0.015 RESID 16 (S): C 173.247 173.247 174.343 -1.096 RESID 16 (S): CA 61.699 61.699 60.505 1.194 RESID 16 (S): CB 62.708 62.708 63.635 -0.927 RESID 16 (S): H 8.132 8.132 8.352 -0.220 RESID 17 (K): N 118.179 118.179 119.142 -0.963 RESID 17 (K): HA 4.501 4.501 4.598 -0.097 RESID 17 (K): C 175.079 175.079 175.029 0.050 RESID 17 (K): CA 55.194 55.194 55.975 -0.781 RESID 17 (K): CB 32.053 32.053 33.623 -1.570 RESID 17 (K): H 8.496 8.496 8.091 0.405 RESID 18 (W): N 121.857 121.857 123.764 -1.907 RESID 18 (W): HA 4.592 4.592 5.060 -0.468 RESID 18 (W): C 174.862 174.862 176.142 -1.280 RESID 18 (W): CA 58.185 58.185 55.342 2.843 RESID 18 (W): CB 28.632 28.632 31.981 -3.349 RESID 18 (W): H 7.830 7.830 8.605 -0.775 RESID 19 (K): N 123.014 123.014 119.688 3.326 RESID 19 (K): HA 4.545 4.545 4.487 0.058 RESID 19 (K): C 175.094 175.094 177.531 -2.437 RESID 19 (K): CA 55.269 55.269 54.718 0.551 RESID 19 (K): CB 33.091 33.091 33.360 -0.269 RESID 19 (K): H 9.533 9.533 8.204 1.329 RESID 20 (Y): N 124.553 124.553 120.855 3.698 RESID 20 (Y): HA 4.015 4.015 4.148 -0.133 RESID 20 (Y): C 174.531 174.531 177.542 -3.011 RESID 20 (Y): CA 63.137 63.137 60.913 2.224 RESID 20 (Y): CB 38.114 38.114 36.902 1.212 RESID 20 (Y): H 9.400 9.400 8.163 1.237 RESID 21 (A): N 117.974 117.974 123.426 -5.452 RESID 21 (A): HA 3.817 3.817 4.159 -0.342 RESID 21 (A): C 176.314 176.314 179.314 -3.000 RESID 21 (A): CA 55.352 55.352 55.473 -0.121 RESID 21 (A): CB 18.607 18.607 17.512 1.095 RESID 21 (A): H 8.991 8.991 7.870 1.121 RESID 22 (E): N 115.300 115.300 119.085 -3.785 RESID 22 (E): HA 4.107 4.107 3.984 0.123 RESID 22 (E): C 177.380 177.380 179.130 -1.750 RESID 22 (E): CA 58.430 58.430 58.863 -0.433 RESID 22 (E): CB 29.870 29.870 28.688 1.182 RESID 22 (E): H 6.842 6.842 8.450 -1.608 RESID 23 (L): N 122.086 122.086 122.188 -0.102 RESID 23 (L): HA 4.166 4.166 4.237 -0.071 RESID 23 (L): C 174.830 174.830 179.312 -4.482 RESID 23 (L): CA 58.643 58.643 58.794 -0.151 RESID 23 (L): CB 43.111 43.111 42.151 0.959 RESID 23 (L): H 7.906 7.906 8.402 -0.496 RESID 24 (R): N 117.974 117.974 119.077 -1.103 RESID 24 (R): HA 3.659 3.659 3.902 -0.243 RESID 24 (R): C 175.240 175.240 178.437 -3.197 RESID 24 (R): CA 59.031 59.031 60.038 -1.007 RESID 24 (R): CB 29.834 29.834 30.200 -0.366 RESID 24 (R): H 8.220 8.220 8.264 -0.044 RESID 25 (D): N 118.179 118.179 118.173 0.006 RESID 25 (D): HA 4.386 4.386 4.408 -0.022 RESID 25 (D): C 176.554 176.554 178.724 -2.170 RESID 25 (D): CA 57.287 57.287 57.617 -0.330 RESID 25 (D): CB 40.042 40.042 40.760 -0.718 RESID 25 (D): H 8.482 8.482 8.352 0.130 RESID 26 (T): N 118.385 118.385 116.136 2.249 RESID 26 (T): HA 3.900 3.900 4.087 -0.187 RESID 26 (T): C 173.365 173.365 177.113 -3.748 RESID 26 (T): CA 67.774 67.774 66.834 0.940 RESID 26 (T): CB 67.779 67.779 68.898 -1.119 RESID 26 (T): H 7.930 7.930 8.535 -0.605 RESID 27 (I): N 122.497 122.497 119.986 2.511 RESID 27 (I): HA 3.645 3.645 3.904 -0.259 RESID 27 (I): C 174.485 174.485 176.110 -1.625 RESID 27 (I): CA 64.618 64.618 63.611 1.006 RESID 27 (I): CB 37.652 37.652 38.029 -0.377 RESID 27 (I): H 8.145 8.145 8.042 0.103 RESID 28 (N): N 115.095 115.095 115.739 -0.644 RESID 28 (N): HA 4.622 4.622 4.755 -0.133 RESID 28 (N): C 173.902 173.902 176.148 -2.246 RESID 28 (N): CA 54.429 54.429 54.192 0.237 RESID 28 (N): CB 39.169 39.169 39.566 -0.397 RESID 28 (N): H 7.700 7.700 8.141 -0.441 RESID 29 (T): N 107.692 107.692 111.498 -3.806 RESID 29 (T): HA 4.606 4.606 4.546 0.060 RESID 29 (T): C 172.290 172.290 175.210 -2.920 RESID 29 (T): CA 62.629 62.629 62.574 0.055 RESID 29 (T): CB 72.232 72.232 70.026 2.206 RESID 29 (T): H 7.592 7.592 8.139 -0.547 RESID 30 (S): N 117.670 117.670 118.094 -0.424 RESID 30 (S): HA 4.298 4.298 4.663 -0.365 RESID 30 (S): C 172.473 172.473 173.076 -0.603 RESID 30 (S): CA 59.633 59.633 58.612 1.021 RESID 30 (S): CB 64.278 64.278 64.464 -0.186 RESID 30 (S): H 8.701 8.701 8.218 0.483 RESID 31 (C): N 121.263 121.263 119.716 1.547 RESID 31 (C): HA 4.781 4.781 4.670 0.111 RESID 31 (C): C 170.861 170.861 172.371 -1.510 RESID 31 (C): CA 57.405 57.405 58.795 -1.390 RESID 31 (C): CB 28.303 28.303 29.124 -0.821 RESID 31 (C): H 8.719 8.719 8.527 0.192 RESID 32 (D): N 124.542 124.542 127.022 -2.480 RESID 32 (D): HA 4.622 4.622 4.722 -0.100 RESID 32 (D): C 172.541 172.541 176.265 -3.724 RESID 32 (D): CA 53.154 53.154 53.865 -0.711 RESID 32 (D): CB 41.241 41.241 43.013 -1.772 RESID 32 (D): H 8.551 8.551 8.357 0.194 RESID 33 (I): N 125.170 125.170 121.678 3.492 RESID 33 (I): HA 3.694 3.694 3.572 0.122 RESID 33 (I): C 175.743 175.743 176.917 -1.174 RESID 33 (I): CA 64.736 64.736 64.333 0.403 RESID 33 (I): CB 37.815 37.815 37.798 0.017 RESID 33 (I): H 8.464 8.464 8.590 -0.126 RESID 34 (E): N 121.058 121.058 119.303 1.755 RESID 34 (E): HA 4.142 4.142 3.789 0.353 RESID 34 (E): C 176.406 176.406 178.344 -1.938 RESID 34 (E): CA 59.111 59.111 58.567 0.544 RESID 34 (E): CB 29.722 29.722 28.655 1.067 RESID 34 (E): H 8.186 8.186 7.880 0.306 RESID 35 (L): N 124.965 124.965 121.270 3.695 RESID 35 (L): HA 3.635 3.635 4.000 -0.365 RESID 35 (L): C 176.399 176.399 178.948 -2.549 RESID 35 (L): CA 57.029 57.029 57.486 -0.457 RESID 35 (L): CB 40.982 40.982 41.227 -0.245 RESID 35 (L): H 7.849 7.849 7.949 -0.100 RESID 36 (L): N 120.453 120.453 118.005 2.448 RESID 36 (L): HA 3.679 3.679 3.797 -0.118 RESID 36 (L): C 176.280 176.280 178.889 -2.609 RESID 36 (L): CA 58.735 58.735 58.058 0.677 RESID 36 (L): CB 42.469 42.469 40.737 1.732 RESID 36 (L): H 8.867 8.867 8.619 0.248 RESID 37 (A): N 120.030 120.030 121.913 -1.883 RESID 37 (A): HA 4.008 4.008 3.786 0.222 RESID 37 (A): C 177.606 177.606 179.020 -1.414 RESID 37 (A): CA 55.101 55.101 55.029 0.072 RESID 37 (A): CB 17.641 17.641 17.793 -0.152 RESID 37 (A): H 7.624 7.624 7.866 -0.242 RESID 38 (A): N 121.675 121.675 121.003 0.672 RESID 38 (A): HA 4.110 4.110 3.872 0.238 RESID 38 (A): C 178.452 178.452 178.725 -0.273 RESID 38 (A): CA 54.829 54.829 55.172 -0.343 RESID 38 (A): CB 18.008 18.008 18.110 -0.102 RESID 38 (A): H 7.681 7.681 8.333 -0.652 RESID 39 (C): N 119.413 119.413 117.750 1.663 RESID 39 (C): HA 3.745 3.745 3.886 -0.141 RESID 39 (C): C 173.860 173.860 176.745 -2.885 RESID 39 (C): CA 63.819 63.819 63.719 0.100 RESID 39 (C): CB 27.310 27.310 27.525 -0.215 RESID 39 (C): H 8.806 8.806 8.159 0.647 RESID 40 (R): N 119.824 119.824 120.151 -0.327 RESID 40 (R): HA 3.919 3.919 3.889 0.030 RESID 40 (R): C 176.108 176.108 178.299 -2.191 RESID 40 (R): CA 60.532 60.532 59.912 0.620 RESID 40 (R): CB 29.846 29.846 30.048 -0.202 RESID 40 (R): H 8.382 8.382 8.532 -0.150 RESID 41 (E): N 119.618 119.618 118.503 1.115 RESID 41 (E): HA 4.087 4.087 4.029 0.058 RESID 41 (E): C 171.786 171.786 179.337 -7.551 RESID 41 (E): CA 59.200 59.200 59.500 -0.300 RESID 41 (E): CB 29.277 29.277 29.028 0.249 RESID 41 (E): H 7.949 7.949 8.218 -0.269 RESID 42 (E): N 121.469 121.469 119.741 1.728 RESID 42 (E): HA 4.310 4.310 4.127 0.183 RESID 42 (E): C 173.408 173.408 178.967 -5.559 RESID 42 (E): CA 58.259 58.259 59.173 -0.914 RESID 42 (E): CB 28.142 28.142 29.441 -1.299 RESID 42 (E): H 7.980 7.980 8.402 -0.422 RESID 43 (F): N 119.824 119.824 120.393 -0.569 RESID 43 (F): HA 4.114 4.114 4.174 -0.060 RESID 43 (F): C 175.299 175.299 178.148 -2.849 RESID 43 (F): CA 61.663 61.663 62.430 -0.767 RESID 43 (F): CB 39.207 39.207 38.666 0.541 RESID 43 (F): H 8.717 8.717 8.675 0.042 RESID 44 (H): N 116.534 116.534 118.578 -2.044 RESID 44 (H): HA 4.281 4.281 4.222 0.059 RESID 44 (H): C 174.771 174.771 177.784 -3.013 RESID 44 (H): CA 59.537 59.537 60.612 -1.075 RESID 44 (H): CB 29.502 29.502 30.142 -0.640 RESID 44 (H): H 8.105 8.105 8.668 -0.563 RESID 45 (R): N 120.875 120.875 119.399 1.476 RESID 45 (R): HA 3.923 3.923 4.057 -0.134 RESID 45 (R): C 176.310 176.310 178.354 -2.044 RESID 45 (R): CA 59.766 59.766 59.635 0.131 RESID 45 (R): CB 30.279 30.279 30.272 0.007 RESID 45 (R): H 8.278 8.278 8.326 -0.048 RESID 46 (R): N 116.740 116.740 119.798 -3.058 RESID 46 (R): HA 3.959 3.959 4.009 -0.050 RESID 46 (R): C 176.046 176.046 178.992 -2.946 RESID 46 (R): CA 58.834 58.834 59.710 -0.876 RESID 46 (R): CB 29.858 29.858 30.005 -0.147 RESID 46 (R): H 8.068 8.068 8.473 -0.405 RESID 47 (L): N 120.441 120.441 118.832 1.609 RESID 47 (L): HA 3.931 3.931 4.096 -0.165 RESID 47 (L): CA 59.766 59.766 58.122 1.644 RESID 47 (L): CB 41.625 41.625 41.584 0.041 RESID 47 (L): H 7.868 7.868 8.245 -0.377 RESID 48 (K): N 119.413 119.413 120.561 -1.148 RESID 48 (K): HA 4.079 4.079 4.047 0.032 RESID 48 (K): C 176.354 176.354 179.186 -2.832 RESID 48 (K): CA 58.157 58.157 59.553 -1.395 RESID 48 (K): CB 32.064 32.064 32.167 -0.103 RESID 48 (K): H 7.784 7.784 7.994 -0.210 RESID 49 (V): N 119.618 119.618 117.531 2.087 RESID 49 (V): HA 3.828 3.828 3.866 -0.038 RESID 49 (V): C 174.195 174.195 177.799 -3.604 RESID 49 (V): CA 64.919 64.919 65.742 -0.823 RESID 49 (V): CB 32.309 32.309 30.826 1.483 RESID 49 (V): H 7.767 7.767 8.096 -0.329 RESID 50 (Y): N 122.497 122.497 121.329 1.168 RESID 50 (Y): HA 4.164 4.164 4.008 0.156 RESID 50 (Y): CA 59.302 59.302 61.546 -2.244 RESID 50 (Y): CB 38.286 38.286 38.437 -0.151 RESID 50 (Y): H 8.142 8.142 8.152 -0.010 RESID 51 (H): N 119.002 119.002 114.044 4.958 RESID 51 (H): HA 4.220 4.220 4.614 -0.394 RESID 51 (H): C 174.214 174.214 176.112 -1.898 RESID 51 (H): CA 57.428 57.428 58.421 -0.993 RESID 51 (H): CB 30.099 30.099 31.031 -0.932 RESID 51 (H): H 8.427 8.427 8.222 0.205 RESID 52 (A): N 123.731 123.731 121.810 1.921 RESID 52 (A): HA 4.141 4.141 4.453 -0.312 RESID 52 (A): C 176.134 176.134 177.422 -1.288 RESID 52 (A): CA 54.098 54.098 51.647 2.451 RESID 52 (A): CB 18.195 18.195 18.703 -0.508 RESID 52 (A): H 8.072 8.072 7.924 0.148 RESID 53 (W): N 120.614 120.614 119.600 1.014 RESID 53 (W): HA 4.349 4.349 4.367 -0.018 RESID 53 (W): C 173.394 173.394 175.654 -2.260 RESID 53 (W): CA 58.776 58.776 59.035 -0.258 RESID 53 (W): CB 28.661 28.661 29.313 -0.652 RESID 53 (W): H 8.045 8.045 8.176 -0.131 RESID 54 (K): N 121.675 121.675 117.775 3.900 RESID 54 (K): HA 4.179 4.179 4.009 0.170 RESID 54 (K): CA 56.089 56.089 58.199 -2.110 RESID 54 (K): CB 32.064 32.064 32.042 0.022 RESID 54 (K): H 8.230 8.230 7.622 0.608 RESID 55 (S): N 114.683 114.683 115.382 -0.699 RESID 55 (S): HA 4.163 4.163 4.451 -0.288 RESID 55 (S): C 177.387 177.387 174.078 3.309 RESID 55 (S): CA 59.440 59.440 57.770 1.670 RESID 55 (S): CB 63.319 63.319 62.316 1.003 RESID 55 (S): H 7.920 7.920 7.975 -0.055 RESID 56 (K): N 122.086 122.086 124.680 -2.594 RESID 56 (K): HA 4.161 4.161 4.206 -0.045 RESID 56 (K): C 174.830 174.830 176.633 -1.803 RESID 56 (K): CA 57.069 57.069 55.845 1.224 RESID 56 (K): CB 32.787 32.787 33.013 -0.226 RESID 56 (K): H 7.907 7.907 7.534 0.373 RESID 57 (N): N 118.385 118.385 121.024 -2.639 RESID 57 (N): HA 4.527 4.527 4.678 -0.151 RESID 57 (N): C 175.845 175.845 176.176 -0.331 RESID 57 (N): CA 53.348 53.348 53.834 -0.486 RESID 57 (N): CB 38.842 38.842 38.555 0.287 RESID 57 (N): H 8.019 8.019 8.624 -0.605 RESID 58 (K): N 121.675 121.675 120.258 1.417 RESID 58 (K): HA 4.195 4.195 4.277 -0.082 RESID 58 (K): C 175.343 175.343 175.614 -0.271 RESID 58 (K): CA 56.489 56.489 56.185 0.304 RESID 58 (K): CB 32.711 32.711 30.427 2.284 RESID 58 (K): H 8.039 8.039 8.361 -0.322 RESID 59 (K): N 123.434 123.434 119.129 4.305 RESID 59 (K): HA 4.225 4.225 4.475 -0.250 RESID 59 (K): C 172.827 172.827 175.395 -2.568 RESID 59 (K): CA 56.213 56.213 54.921 1.292 RESID 59 (K): CB 32.913 32.913 34.651 -1.738 RESID 59 (K): H 8.348 8.348 7.639 0.709 N HA C CA CB H RESID 11 (K): 3.525 -0.319 -3.382 0.053 -0.934 -0.047 RESID 12 (K): 0.824 -0.103 -3.579 -1.393 0.121 -0.426 RESID 13 (Y): 0.577 -0.210 -2.271 0.136 -0.393 0.465 RESID 14 (D): -0.587 -0.152 -1.613 -1.823 -1.992 0.124 RESID 15 (L): -0.139 -1.032 -1.755 -0.877 -1.004 0.476 RESID 16 (S): -0.680 -0.015 -1.096 1.194 -0.927 -0.220 RESID 17 (K): -0.963 -0.097 0.050 -0.781 -1.570 0.405 RESID 18 (W): -1.907 -0.468 -1.280 2.843 -3.349 -0.775 RESID 19 (K): 3.326 0.058 -2.437 0.551 -0.269 1.329 RESID 20 (Y): 3.698 -0.133 -3.011 2.224 1.212 1.237 RESID 21 (A): -5.452 -0.342 -3.000 -0.121 1.095 1.121 RESID 22 (E): -3.785 0.123 -1.750 -0.433 1.182 -1.608 RESID 23 (L): -0.102 -0.071 -4.482 -0.151 0.959 -0.496 RESID 24 (R): -1.103 -0.243 -3.197 -1.007 -0.366 -0.044 RESID 25 (D): 0.006 -0.022 -2.170 -0.330 -0.718 0.130 RESID 26 (T): 2.249 -0.187 -3.748 0.940 -1.119 -0.605 RESID 27 (I): 2.511 -0.259 -1.625 1.006 -0.377 0.103 RESID 28 (N): -0.644 -0.133 -2.246 0.237 -0.397 -0.441 RESID 29 (T): -3.806 0.060 -2.920 0.055 2.206 -0.547 RESID 30 (S): -0.424 -0.365 -0.603 1.021 -0.186 0.483 RESID 31 (C): 1.547 0.111 -1.510 -1.390 -0.821 0.192 RESID 32 (D): -2.480 -0.100 -3.724 -0.711 -1.772 0.194 RESID 33 (I): 3.492 0.122 -1.174 0.403 0.017 -0.126 RESID 34 (E): 1.755 0.353 -1.938 0.544 1.067 0.306 RESID 35 (L): 3.695 -0.365 -2.549 -0.457 -0.245 -0.100 RESID 36 (L): 2.448 -0.118 -2.609 0.677 1.732 0.248 RESID 37 (A): -1.883 0.222 -1.414 0.072 -0.152 -0.242 RESID 38 (A): 0.672 0.238 -0.273 -0.343 -0.102 -0.652 RESID 39 (C): 1.663 -0.141 -2.885 0.100 -0.215 0.647 RESID 40 (R): -0.327 0.030 -2.191 0.620 -0.202 -0.150 RESID 41 (E): 1.115 0.058 -7.551 -0.300 0.249 -0.269 RESID 42 (E): 1.728 0.183 -5.559 -0.914 -1.299 -0.422 RESID 43 (F): -0.569 -0.060 -2.849 -0.767 0.541 0.042 RESID 44 (H): -2.044 0.059 -3.013 -1.075 -0.640 -0.563 RESID 45 (R): 1.476 -0.134 -2.044 0.131 0.007 -0.048 RESID 46 (R): -3.058 -0.050 -2.946 -0.876 -0.147 -0.405 RESID 47 (L): 1.609 -0.165 ----- 1.644 0.041 -0.377 RESID 48 (K): -1.148 0.032 -2.832 -1.395 -0.103 -0.210 RESID 49 (V): 2.087 -0.038 -3.604 -0.823 1.483 -0.329 RESID 50 (Y): 1.168 0.156 ----- -2.244 -0.151 -0.010 RESID 51 (H): 4.958 -0.394 -1.898 -0.993 -0.932 0.205 RESID 52 (A): 1.921 -0.312 -1.288 2.451 -0.508 0.148 RESID 53 (W): 1.014 -0.018 -2.260 -0.258 -0.652 -0.131 RESID 54 (K): 3.900 0.170 ----- -2.110 0.022 0.608 RESID 55 (S): -0.699 -0.288 3.309 1.670 1.003 -0.055 RESID 56 (K): -2.594 -0.045 -1.803 1.224 -0.226 0.373 RESID 57 (N): -2.639 -0.151 -0.331 -0.486 0.287 -0.605 RESID 58 (K): 1.417 -0.082 -0.271 0.304 2.284 -0.322 RESID 59 (K): 4.305 -0.250 -2.568 1.292 -1.738 0.709 DATA CS_STAT_INFO N RMS: 2.347 ppm Count: 50 Average Difference: -0.449 +/- 2.327 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 50 Average Difference: 0.105 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 2.762 ppm Count: 47 Average Difference: 2.270 +/- 1.591 ppm DATA CS_STAT_INFO CA RMS: 1.112 ppm Count: 50 Average Difference: 0.001 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.063 ppm Count: 50 Average Difference: 0.164 +/- 1.061 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 50 Average Difference: 0.013 +/- 0.529 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.478 114.478 113.809 0.669 RESID 10 (T): HA 4.249 4.249 4.368 -0.119 RESID 10 (T): C 171.741 171.741 174.966 -3.225 RESID 10 (T): CA 62.036 62.036 61.420 0.616 RESID 10 (T): CB 69.784 69.784 70.370 -0.586 RESID 10 (T): H 8.118 8.118 7.771 0.347 RESID 11 (K): N 124.759 124.759 123.532 1.227 RESID 11 (K): HA 4.171 4.171 4.121 0.050 RESID 11 (K): C 172.964 172.964 177.473 -4.509 RESID 11 (K): CA 56.185 56.185 56.712 -0.527 RESID 11 (K): CB 32.819 32.819 32.101 0.718 RESID 11 (K): H 8.442 8.442 8.442 -0.000 RESID 12 (K): N 123.320 123.320 123.237 0.083 RESID 12 (K): HA 4.116 4.116 3.975 0.141 RESID 12 (K): C 173.147 173.147 176.991 -3.844 RESID 12 (K): CA 56.308 56.308 58.105 -1.797 RESID 12 (K): CB 33.205 33.205 32.572 0.633 RESID 12 (K): H 8.239 8.239 8.457 -0.218 RESID 13 (Y): N 119.413 119.413 118.322 1.091 RESID 13 (Y): HA 4.412 4.412 4.612 -0.200 RESID 13 (Y): C 172.016 172.016 174.740 -2.724 RESID 13 (Y): CA 57.378 57.378 57.961 -0.583 RESID 13 (Y): CB 39.946 39.946 40.682 -0.737 RESID 13 (Y): H 8.286 8.286 7.804 0.482 RESID 14 (D): N 120.647 120.647 122.919 -2.272 RESID 14 (D): HA 4.687 4.687 4.885 -0.198 RESID 14 (D): C 173.276 173.276 175.259 -1.983 RESID 14 (D): CA 52.636 52.636 54.197 -1.562 RESID 14 (D): CB 40.205 40.205 42.003 -1.798 RESID 14 (D): H 8.611 8.611 8.494 0.117 RESID 15 (L): N 126.198 126.198 126.352 -0.154 RESID 15 (L): HA 3.733 3.733 4.716 -0.983 RESID 15 (L): C 175.592 175.592 177.345 -1.753 RESID 15 (L): CA 53.375 53.375 54.200 -0.825 RESID 15 (L): CB 39.946 39.946 41.261 -1.315 RESID 15 (L): H 8.877 8.877 8.405 0.472 RESID 16 (S): N 116.464 116.464 117.205 -0.741 RESID 16 (S): HA 4.142 4.142 4.182 -0.040 RESID 16 (S): C 173.247 173.247 174.478 -1.231 RESID 16 (S): CA 61.699 61.699 60.609 1.090 RESID 16 (S): CB 62.708 62.708 63.505 -0.797 RESID 16 (S): H 8.132 8.132 8.449 -0.317 RESID 17 (K): N 118.179 118.179 119.360 -1.181 RESID 17 (K): HA 4.501 4.501 4.509 -0.008 RESID 17 (K): C 175.079 175.079 175.356 -0.277 RESID 17 (K): CA 55.194 55.194 56.159 -0.965 RESID 17 (K): CB 32.053 32.053 33.951 -1.898 RESID 17 (K): H 8.496 8.496 8.130 0.366 RESID 18 (W): N 121.857 121.857 123.151 -1.294 RESID 18 (W): HA 4.592 4.592 4.996 -0.404 RESID 18 (W): C 174.862 174.862 176.074 -1.212 RESID 18 (W): CA 58.185 58.185 55.081 3.104 RESID 18 (W): CB 28.632 28.632 32.125 -3.493 RESID 18 (W): H 7.830 7.830 8.396 -0.566 RESID 19 (K): N 123.014 123.014 119.704 3.310 RESID 19 (K): HA 4.545 4.545 4.681 -0.136 RESID 19 (K): C 175.094 175.094 177.141 -2.047 RESID 19 (K): CA 55.269 55.269 54.156 1.113 RESID 19 (K): CB 33.091 33.091 33.568 -0.477 RESID 19 (K): H 9.533 9.533 9.492 0.041 RESID 20 (Y): N 124.553 124.553 125.796 -1.243 RESID 20 (Y): HA 4.015 4.015 4.050 -0.035 RESID 20 (Y): C 174.531 174.531 177.170 -2.639 RESID 20 (Y): CA 63.137 63.137 63.020 0.117 RESID 20 (Y): CB 38.114 38.114 38.336 -0.222 RESID 20 (Y): H 9.400 9.400 9.148 0.252 RESID 21 (A): N 117.974 117.974 121.772 -3.798 RESID 21 (A): HA 3.817 3.817 4.077 -0.260 RESID 21 (A): C 176.314 176.314 179.016 -2.702 RESID 21 (A): CA 55.352 55.352 55.566 -0.214 RESID 21 (A): CB 18.607 18.607 17.444 1.163 RESID 21 (A): H 8.991 8.991 8.514 0.477 RESID 22 (E): N 115.300 115.300 119.220 -3.920 RESID 22 (E): HA 4.107 4.107 3.983 0.124 RESID 22 (E): C 177.380 177.380 179.123 -1.743 RESID 22 (E): CA 58.430 58.430 58.813 -0.383 RESID 22 (E): CB 29.870 29.870 28.719 1.151 RESID 22 (E): H 6.842 6.842 8.514 -1.672 RESID 23 (L): N 122.086 122.086 121.972 0.114 RESID 23 (L): HA 4.166 4.166 4.209 -0.043 RESID 23 (L): C 174.830 174.830 179.099 -4.269 RESID 23 (L): CA 58.643 58.643 58.367 0.276 RESID 23 (L): CB 43.111 43.111 42.040 1.071 RESID 23 (L): H 7.906 7.906 8.735 -0.829 RESID 24 (R): N 117.974 117.974 118.853 -0.879 RESID 24 (R): HA 3.659 3.659 3.743 -0.084 RESID 24 (R): C 175.240 175.240 178.262 -3.022 RESID 24 (R): CA 59.031 59.031 59.719 -0.688 RESID 24 (R): CB 29.834 29.834 29.818 0.016 RESID 24 (R): H 8.220 8.220 7.949 0.271 RESID 25 (D): N 118.179 118.179 118.039 0.140 RESID 25 (D): HA 4.386 4.386 4.364 0.022 RESID 25 (D): C 176.554 176.554 178.640 -2.086 RESID 25 (D): CA 57.287 57.287 57.517 -0.230 RESID 25 (D): CB 40.042 40.042 40.673 -0.631 RESID 25 (D): H 8.482 8.482 8.336 0.146 RESID 26 (T): N 118.385 118.385 116.127 2.258 RESID 26 (T): HA 3.900 3.900 4.065 -0.165 RESID 26 (T): C 173.365 173.365 177.070 -3.705 RESID 26 (T): CA 67.774 67.774 66.782 0.992 RESID 26 (T): CB 67.779 67.779 68.879 -1.100 RESID 26 (T): H 7.930 7.930 8.416 -0.486 RESID 27 (I): N 122.497 122.497 119.931 2.566 RESID 27 (I): HA 3.645 3.645 3.851 -0.206 RESID 27 (I): C 174.485 174.485 176.089 -1.604 RESID 27 (I): CA 64.618 64.618 63.588 1.030 RESID 27 (I): CB 37.652 37.652 37.930 -0.278 RESID 27 (I): H 8.145 8.145 7.930 0.215 RESID 28 (N): N 115.095 115.095 115.418 -0.323 RESID 28 (N): HA 4.622 4.622 4.715 -0.093 RESID 28 (N): C 173.902 173.902 176.095 -2.193 RESID 28 (N): CA 54.429 54.429 54.056 0.373 RESID 28 (N): CB 39.169 39.169 39.723 -0.554 RESID 28 (N): H 7.700 7.700 8.047 -0.347 RESID 29 (T): N 107.692 107.692 109.734 -2.042 RESID 29 (T): HA 4.606 4.606 4.544 0.062 RESID 29 (T): C 172.290 172.290 175.333 -3.043 RESID 29 (T): CA 62.629 62.629 62.273 0.356 RESID 29 (T): CB 72.232 72.232 70.240 1.992 RESID 29 (T): H 7.592 7.592 8.195 -0.603 RESID 30 (S): N 117.670 117.670 118.427 -0.757 RESID 30 (S): HA 4.298 4.298 4.659 -0.361 RESID 30 (S): C 172.473 172.473 173.032 -0.559 RESID 30 (S): CA 59.633 59.633 58.936 0.697 RESID 30 (S): CB 64.278 64.278 64.633 -0.355 RESID 30 (S): H 8.701 8.701 8.217 0.484 RESID 31 (C): N 121.263 121.263 119.347 1.916 RESID 31 (C): HA 4.781 4.781 4.667 0.114 RESID 31 (C): C 170.861 170.861 172.463 -1.602 RESID 31 (C): CA 57.405 57.405 59.314 -1.909 RESID 31 (C): CB 28.303 28.303 28.953 -0.650 RESID 31 (C): H 8.719 8.719 8.377 0.342 RESID 32 (D): N 124.542 124.542 126.974 -2.432 RESID 32 (D): HA 4.622 4.622 4.759 -0.137 RESID 32 (D): C 172.541 172.541 176.657 -4.116 RESID 32 (D): CA 53.154 53.154 54.139 -0.985 RESID 32 (D): CB 41.241 41.241 42.950 -1.709 RESID 32 (D): H 8.551 8.551 8.222 0.329 RESID 33 (I): N 125.170 125.170 121.861 3.309 RESID 33 (I): HA 3.694 3.694 3.562 0.132 RESID 33 (I): C 175.743 175.743 176.920 -1.177 RESID 33 (I): CA 64.736 64.736 64.165 0.571 RESID 33 (I): CB 37.815 37.815 37.796 0.019 RESID 33 (I): H 8.464 8.464 8.600 -0.136 RESID 34 (E): N 121.058 121.058 119.312 1.746 RESID 34 (E): HA 4.142 4.142 3.792 0.350 RESID 34 (E): C 176.406 176.406 178.290 -1.884 RESID 34 (E): CA 59.111 59.111 58.601 0.510 RESID 34 (E): CB 29.722 29.722 28.771 0.951 RESID 34 (E): H 8.186 8.186 7.823 0.363 RESID 35 (L): N 124.965 124.965 121.245 3.720 RESID 35 (L): HA 3.635 3.635 3.877 -0.242 RESID 35 (L): C 176.399 176.399 178.878 -2.479 RESID 35 (L): CA 57.029 57.029 57.430 -0.401 RESID 35 (L): CB 40.982 40.982 41.167 -0.185 RESID 35 (L): H 7.849 7.849 7.856 -0.007 RESID 36 (L): N 120.453 120.453 117.906 2.547 RESID 36 (L): HA 3.679 3.679 3.768 -0.089 RESID 36 (L): C 176.280 176.280 178.854 -2.574 RESID 36 (L): CA 58.735 58.735 58.002 0.733 RESID 36 (L): CB 42.469 42.469 40.692 1.777 RESID 36 (L): H 8.867 8.867 8.668 0.199 RESID 37 (A): N 120.030 120.030 122.077 -2.047 RESID 37 (A): HA 4.008 4.008 3.769 0.239 RESID 37 (A): C 177.606 177.606 179.007 -1.401 RESID 37 (A): CA 55.101 55.101 55.035 0.066 RESID 37 (A): CB 17.641 17.641 17.752 -0.111 RESID 37 (A): H 7.624 7.624 7.869 -0.245 RESID 38 (A): N 121.675 121.675 120.539 1.136 RESID 38 (A): HA 4.110 4.110 3.933 0.177 RESID 38 (A): C 178.452 178.452 179.030 -0.578 RESID 38 (A): CA 54.829 54.829 54.846 -0.017 RESID 38 (A): CB 18.008 18.008 17.921 0.087 RESID 38 (A): H 7.681 7.681 8.347 -0.666 RESID 39 (C): N 119.413 119.413 117.728 1.685 RESID 39 (C): HA 3.745 3.745 3.878 -0.133 RESID 39 (C): C 173.860 173.860 176.798 -2.938 RESID 39 (C): CA 63.819 63.819 63.238 0.581 RESID 39 (C): CB 27.310 27.310 27.457 -0.148 RESID 39 (C): H 8.806 8.806 8.053 0.753 RESID 40 (R): N 119.824 119.824 120.302 -0.478 RESID 40 (R): HA 3.919 3.919 3.927 -0.008 RESID 40 (R): C 176.108 176.108 178.498 -2.390 RESID 40 (R): CA 60.532 60.532 60.039 0.493 RESID 40 (R): CB 29.846 29.846 30.033 -0.187 RESID 40 (R): H 8.382 8.382 8.609 -0.227 RESID 41 (E): N 119.618 119.618 118.314 1.304 RESID 41 (E): HA 4.087 4.087 4.028 0.059 RESID 41 (E): C 171.786 171.786 179.301 -7.515 RESID 41 (E): CA 59.200 59.200 59.522 -0.322 RESID 41 (E): CB 29.277 29.277 29.062 0.215 RESID 41 (E): H 7.949 7.949 8.203 -0.254 RESID 42 (E): N 121.469 121.469 119.378 2.091 RESID 42 (E): HA 4.310 4.310 4.170 0.140 RESID 42 (E): C 173.408 173.408 179.353 -5.945 RESID 42 (E): CA 58.259 58.259 58.993 -0.735 RESID 42 (E): CB 28.142 28.142 29.379 -1.237 RESID 42 (E): H 7.980 7.980 8.123 -0.143 RESID 43 (F): N 119.824 119.824 121.192 -1.368 RESID 43 (F): HA 4.114 4.114 4.093 0.021 RESID 43 (F): C 175.299 175.299 177.770 -2.471 RESID 43 (F): CA 61.663 61.663 62.013 -0.350 RESID 43 (F): CB 39.207 39.207 38.864 0.343 RESID 43 (F): H 8.717 8.717 8.650 0.067 RESID 44 (H): N 116.534 116.534 117.778 -1.244 RESID 44 (H): HA 4.281 4.281 4.235 0.046 RESID 44 (H): C 174.771 174.771 177.824 -3.053 RESID 44 (H): CA 59.537 59.537 60.644 -1.107 RESID 44 (H): CB 29.502 29.502 29.829 -0.327 RESID 44 (H): H 8.105 8.105 8.839 -0.735 RESID 45 (R): N 120.875 120.875 120.037 0.838 RESID 45 (R): HA 3.923 3.923 4.011 -0.088 RESID 45 (R): C 176.310 176.310 178.361 -2.051 RESID 45 (R): CA 59.766 59.766 59.909 -0.143 RESID 45 (R): CB 30.279 30.279 30.179 0.100 RESID 45 (R): H 8.278 8.278 8.527 -0.249 RESID 46 (R): N 116.740 116.740 119.457 -2.717 RESID 46 (R): HA 3.959 3.959 4.111 -0.152 RESID 46 (R): C 176.046 176.046 179.034 -2.988 RESID 46 (R): CA 58.834 58.834 59.344 -0.510 RESID 46 (R): CB 29.858 29.858 30.077 -0.219 RESID 46 (R): H 8.068 8.068 8.077 -0.009 RESID 47 (L): N 120.441 120.441 120.281 0.160 RESID 47 (L): HA 3.931 3.931 4.043 -0.112 RESID 47 (L): CA 59.766 59.766 57.870 1.896 RESID 47 (L): CB 41.625 41.625 41.638 -0.013 RESID 47 (L): H 7.868 7.868 8.380 -0.512 RESID 48 (K): N 119.413 119.413 120.954 -1.541 RESID 48 (K): HA 4.079 4.079 4.191 -0.112 RESID 48 (K): C 176.354 176.354 179.212 -2.858 RESID 48 (K): CA 58.157 58.157 59.349 -1.192 RESID 48 (K): CB 32.064 32.064 32.344 -0.280 RESID 48 (K): H 7.784 7.784 8.459 -0.675 RESID 49 (V): N 119.618 119.618 116.838 2.780 RESID 49 (V): HA 3.828 3.828 3.793 0.035 RESID 49 (V): C 174.195 174.195 177.950 -3.755 RESID 49 (V): CA 64.919 64.919 66.254 -1.335 RESID 49 (V): CB 32.309 32.309 31.625 0.683 RESID 49 (V): H 7.767 7.767 8.088 -0.322 RESID 50 (Y): N 122.497 122.497 120.612 1.885 RESID 50 (Y): HA 4.164 4.164 4.018 0.146 RESID 50 (Y): CA 59.302 59.302 61.715 -2.413 RESID 50 (Y): CB 38.286 38.286 38.498 -0.212 RESID 50 (Y): H 8.142 8.142 8.222 -0.080 RESID 51 (H): N 119.002 119.002 116.998 2.004 RESID 51 (H): HA 4.220 4.220 4.521 -0.301 RESID 51 (H): C 174.214 174.214 176.467 -2.253 RESID 51 (H): CA 57.428 57.428 58.609 -1.181 RESID 51 (H): CB 30.099 30.099 30.708 -0.609 RESID 51 (H): H 8.427 8.427 8.233 0.194 RESID 52 (A): N 123.731 123.731 121.315 2.416 RESID 52 (A): HA 4.141 4.141 4.428 -0.287 RESID 52 (A): C 176.134 176.134 178.243 -2.109 RESID 52 (A): CA 54.098 54.098 52.147 1.951 RESID 52 (A): CB 18.195 18.195 18.341 -0.146 RESID 52 (A): H 8.072 8.072 8.204 -0.132 RESID 53 (W): N 120.614 120.614 119.993 0.621 RESID 53 (W): HA 4.349 4.349 4.252 0.097 RESID 53 (W): C 173.394 173.394 175.078 -1.684 RESID 53 (W): CA 58.776 58.776 58.830 -0.054 RESID 53 (W): CB 28.661 28.661 29.466 -0.805 RESID 53 (W): H 8.045 8.045 7.543 0.502 RESID 54 (K): N 121.675 121.675 118.725 2.950 RESID 54 (K): HA 4.179 4.179 3.906 0.273 RESID 54 (K): CA 56.089 56.089 57.389 -1.300 RESID 54 (K): CB 32.064 32.064 31.114 0.950 RESID 54 (K): H 8.230 8.230 7.946 0.284 RESID 55 (S): N 114.683 114.683 118.014 -3.331 RESID 55 (S): HA 4.163 4.163 4.547 -0.384 RESID 55 (S): C 177.387 177.387 174.876 2.511 RESID 55 (S): CA 59.440 59.440 57.733 1.707 RESID 55 (S): CB 63.319 63.319 64.788 -1.469 RESID 55 (S): H 7.920 7.920 8.279 -0.359 RESID 56 (K): N 122.086 122.086 124.875 -2.789 RESID 56 (K): HA 4.161 4.161 4.121 0.040 RESID 56 (K): C 174.830 174.830 176.398 -1.568 RESID 56 (K): CA 57.069 57.069 57.169 -0.100 RESID 56 (K): CB 32.787 32.787 32.553 0.234 RESID 56 (K): H 7.907 7.907 8.612 -0.705 RESID 57 (N): N 118.385 118.385 116.138 2.247 RESID 57 (N): HA 4.527 4.527 4.450 0.077 RESID 57 (N): C 175.845 175.845 174.378 1.467 RESID 57 (N): CA 53.348 53.348 54.099 -0.751 RESID 57 (N): CB 38.842 38.842 38.765 0.077 RESID 57 (N): H 8.019 8.019 7.656 0.363 RESID 58 (K): N 121.675 121.675 120.366 1.309 RESID 58 (K): HA 4.195 4.195 4.402 -0.207 RESID 58 (K): C 175.343 175.343 175.047 0.296 RESID 58 (K): CA 56.489 56.489 56.364 0.125 RESID 58 (K): CB 32.711 32.711 33.447 -0.736 RESID 58 (K): H 8.039 8.039 8.518 -0.478 RESID 59 (K): N 123.434 123.434 125.266 -1.832 RESID 59 (K): HA 4.225 4.225 4.586 -0.361 RESID 59 (K): C 172.827 172.827 176.710 -3.883 RESID 59 (K): CA 56.213 56.213 56.074 0.139 RESID 59 (K): CB 32.913 32.913 31.116 1.797 RESID 59 (K): H 8.348 8.348 8.610 -0.262 N HA C CA CB H RESID 11 (K): 1.227 0.050 -4.509 -0.527 0.718 -0.000 RESID 12 (K): 0.083 0.141 -3.844 -1.797 0.633 -0.218 RESID 13 (Y): 1.091 -0.200 -2.724 -0.583 -0.737 0.482 RESID 14 (D): -2.272 -0.198 -1.983 -1.562 -1.798 0.117 RESID 15 (L): -0.154 -0.983 -1.753 -0.825 -1.315 0.472 RESID 16 (S): -0.741 -0.040 -1.231 1.090 -0.797 -0.317 RESID 17 (K): -1.181 -0.008 -0.277 -0.965 -1.898 0.366 RESID 18 (W): -1.294 -0.404 -1.212 3.104 -3.493 -0.566 RESID 19 (K): 3.310 -0.136 -2.047 1.113 -0.477 0.041 RESID 20 (Y): -1.243 -0.035 -2.639 0.117 -0.222 0.252 RESID 21 (A): -3.798 -0.260 -2.702 -0.214 1.163 0.477 RESID 22 (E): -3.920 0.124 -1.743 -0.383 1.151 -1.672 RESID 23 (L): 0.114 -0.043 -4.269 0.276 1.071 -0.829 RESID 24 (R): -0.879 -0.084 -3.022 -0.688 0.016 0.271 RESID 25 (D): 0.140 0.022 -2.086 -0.230 -0.631 0.146 RESID 26 (T): 2.258 -0.165 -3.705 0.992 -1.100 -0.486 RESID 27 (I): 2.566 -0.206 -1.604 1.030 -0.278 0.215 RESID 28 (N): -0.323 -0.093 -2.193 0.373 -0.554 -0.347 RESID 29 (T): -2.042 0.062 -3.043 0.356 1.992 -0.603 RESID 30 (S): -0.757 -0.361 -0.559 0.697 -0.355 0.484 RESID 31 (C): 1.916 0.114 -1.602 -1.909 -0.650 0.342 RESID 32 (D): -2.432 -0.137 -4.116 -0.985 -1.709 0.329 RESID 33 (I): 3.309 0.132 -1.177 0.571 0.019 -0.136 RESID 34 (E): 1.746 0.350 -1.884 0.510 0.951 0.363 RESID 35 (L): 3.720 -0.242 -2.479 -0.401 -0.185 -0.007 RESID 36 (L): 2.547 -0.089 -2.574 0.733 1.777 0.199 RESID 37 (A): -2.047 0.239 -1.401 0.066 -0.111 -0.245 RESID 38 (A): 1.136 0.177 -0.578 -0.017 0.087 -0.666 RESID 39 (C): 1.685 -0.133 -2.938 0.581 -0.148 0.753 RESID 40 (R): -0.478 -0.008 -2.390 0.493 -0.187 -0.227 RESID 41 (E): 1.304 0.059 -7.515 -0.322 0.215 -0.254 RESID 42 (E): 2.091 0.140 -5.945 -0.735 -1.237 -0.143 RESID 43 (F): -1.368 0.021 -2.471 -0.350 0.343 0.067 RESID 44 (H): -1.244 0.046 -3.053 -1.107 -0.327 -0.735 RESID 45 (R): 0.838 -0.088 -2.051 -0.143 0.100 -0.249 RESID 46 (R): -2.717 -0.152 -2.988 -0.510 -0.219 -0.009 RESID 47 (L): 0.160 -0.112 ----- 1.896 -0.013 -0.512 RESID 48 (K): -1.541 -0.112 -2.858 -1.192 -0.280 -0.675 RESID 49 (V): 2.780 0.035 -3.755 -1.335 0.683 -0.322 RESID 50 (Y): 1.885 0.146 ----- -2.413 -0.212 -0.080 RESID 51 (H): 2.004 -0.301 -2.253 -1.181 -0.609 0.194 RESID 52 (A): 2.416 -0.287 -2.109 1.951 -0.146 -0.132 RESID 53 (W): 0.621 0.097 -1.684 -0.054 -0.805 0.502 RESID 54 (K): 2.950 0.273 ----- -1.300 0.950 0.284 RESID 55 (S): -3.331 -0.384 2.511 1.707 -1.469 -0.359 RESID 56 (K): -2.789 0.040 -1.568 -0.100 0.234 -0.705 RESID 57 (N): 2.247 0.077 1.467 -0.751 0.077 0.363 RESID 58 (K): 1.309 -0.207 0.296 0.125 -0.736 -0.478 RESID 59 (K): -1.832 -0.361 -3.883 0.139 1.797 -0.262 DATA CS_STAT_INFO N RMS: 2.016 ppm Count: 50 Average Difference: -0.195 +/- 2.027 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 50 Average Difference: 0.072 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 2.850 ppm Count: 47 Average Difference: 2.327 +/- 1.664 ppm DATA CS_STAT_INFO CA RMS: 1.056 ppm Count: 50 Average Difference: 0.081 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 1.013 ppm Count: 50 Average Difference: 0.186 +/- 1.006 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 50 Average Difference: 0.083 +/- 0.457 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.478 114.478 114.349 0.129 RESID 10 (T): HA 4.249 4.249 4.362 -0.113 RESID 10 (T): C 171.741 171.741 175.056 -3.315 RESID 10 (T): CA 62.036 62.036 61.654 0.382 RESID 10 (T): CB 69.784 69.784 70.841 -1.057 RESID 10 (T): H 8.118 8.118 7.957 0.161 RESID 11 (K): N 124.759 124.759 121.561 3.198 RESID 11 (K): HA 4.171 4.171 4.266 -0.095 RESID 11 (K): C 172.964 172.964 176.998 -4.034 RESID 11 (K): CA 56.185 56.185 56.216 -0.031 RESID 11 (K): CB 32.819 32.819 32.155 0.664 RESID 11 (K): H 8.442 8.442 8.571 -0.129 RESID 12 (K): N 123.320 123.320 119.218 4.102 RESID 12 (K): HA 4.116 4.116 4.101 0.015 RESID 12 (K): C 173.147 173.147 177.022 -3.875 RESID 12 (K): CA 56.308 56.308 58.126 -1.818 RESID 12 (K): CB 33.205 33.205 32.536 0.669 RESID 12 (K): H 8.239 8.239 8.055 0.184 RESID 13 (Y): N 119.413 119.413 117.020 2.393 RESID 13 (Y): HA 4.412 4.412 4.628 -0.216 RESID 13 (Y): C 172.016 172.016 174.422 -2.406 RESID 13 (Y): CA 57.378 57.378 57.874 -0.496 RESID 13 (Y): CB 39.946 39.946 41.409 -1.463 RESID 13 (Y): H 8.286 8.286 8.050 0.236 RESID 14 (D): N 120.647 120.647 122.873 -2.226 RESID 14 (D): HA 4.687 4.687 4.813 -0.126 RESID 14 (D): C 173.276 173.276 175.028 -1.752 RESID 14 (D): CA 52.636 52.636 54.346 -1.710 RESID 14 (D): CB 40.205 40.205 42.420 -2.216 RESID 14 (D): H 8.611 8.611 8.501 0.110 RESID 15 (L): N 126.198 126.198 126.041 0.157 RESID 15 (L): HA 3.733 3.733 4.730 -0.997 RESID 15 (L): C 175.592 175.592 177.146 -1.554 RESID 15 (L): CA 53.375 53.375 53.787 -0.412 RESID 15 (L): CB 39.946 39.946 41.012 -1.066 RESID 15 (L): H 8.877 8.877 8.388 0.489 RESID 16 (S): N 116.464 116.464 117.465 -1.001 RESID 16 (S): HA 4.142 4.142 4.079 0.063 RESID 16 (S): C 173.247 173.247 174.341 -1.094 RESID 16 (S): CA 61.699 61.699 61.070 0.629 RESID 16 (S): CB 62.708 62.708 63.712 -1.004 RESID 16 (S): H 8.132 8.132 8.264 -0.132 RESID 17 (K): N 118.179 118.179 118.634 -0.455 RESID 17 (K): HA 4.501 4.501 4.563 -0.062 RESID 17 (K): C 175.079 175.079 175.380 -0.301 RESID 17 (K): CA 55.194 55.194 56.518 -1.324 RESID 17 (K): CB 32.053 32.053 33.305 -1.252 RESID 17 (K): H 8.496 8.496 7.997 0.499 RESID 18 (W): N 121.857 121.857 125.514 -3.657 RESID 18 (W): HA 4.592 4.592 4.993 -0.401 RESID 18 (W): C 174.862 174.862 175.267 -0.405 RESID 18 (W): CA 58.185 58.185 55.477 2.708 RESID 18 (W): CB 28.632 28.632 32.148 -3.516 RESID 18 (W): H 7.830 7.830 8.643 -0.813 RESID 19 (K): N 123.014 123.014 120.476 2.538 RESID 19 (K): HA 4.545 4.545 4.511 0.034 RESID 19 (K): C 175.094 175.094 177.484 -2.390 RESID 19 (K): CA 55.269 55.269 54.504 0.765 RESID 19 (K): CB 33.091 33.091 33.914 -0.823 RESID 19 (K): H 9.533 9.533 8.710 0.823 RESID 20 (Y): N 124.553 124.553 122.958 1.595 RESID 20 (Y): HA 4.015 4.015 4.181 -0.166 RESID 20 (Y): C 174.531 174.531 177.148 -2.617 RESID 20 (Y): CA 63.137 63.137 62.787 0.350 RESID 20 (Y): CB 38.114 38.114 38.317 -0.203 RESID 20 (Y): H 9.400 9.400 8.816 0.584 RESID 21 (A): N 117.974 117.974 122.035 -4.061 RESID 21 (A): HA 3.817 3.817 4.016 -0.199 RESID 21 (A): C 176.314 176.314 179.086 -2.772 RESID 21 (A): CA 55.352 55.352 55.528 -0.176 RESID 21 (A): CB 18.607 18.607 17.389 1.218 RESID 21 (A): H 8.991 8.991 8.548 0.443 RESID 22 (E): N 115.300 115.300 118.940 -3.640 RESID 22 (E): HA 4.107 4.107 3.976 0.131 RESID 22 (E): C 177.380 177.380 179.057 -1.677 RESID 22 (E): CA 58.430 58.430 58.824 -0.394 RESID 22 (E): CB 29.870 29.870 28.729 1.141 RESID 22 (E): H 6.842 6.842 8.562 -1.720 RESID 23 (L): N 122.086 122.086 122.075 0.011 RESID 23 (L): HA 4.166 4.166 4.182 -0.016 RESID 23 (L): C 174.830 174.830 179.298 -4.468 RESID 23 (L): CA 58.643 58.643 58.613 0.030 RESID 23 (L): CB 43.111 43.111 42.057 1.054 RESID 23 (L): H 7.906 7.906 8.311 -0.405 RESID 24 (R): N 117.974 117.974 118.673 -0.699 RESID 24 (R): HA 3.659 3.659 3.787 -0.128 RESID 24 (R): C 175.240 175.240 178.212 -2.972 RESID 24 (R): CA 59.031 59.031 59.261 -0.230 RESID 24 (R): CB 29.834 29.834 29.587 0.247 RESID 24 (R): H 8.220 8.220 7.938 0.282 RESID 25 (D): N 118.179 118.179 117.983 0.196 RESID 25 (D): HA 4.386 4.386 4.356 0.030 RESID 25 (D): C 176.554 176.554 178.465 -1.911 RESID 25 (D): CA 57.287 57.287 57.482 -0.195 RESID 25 (D): CB 40.042 40.042 40.737 -0.695 RESID 25 (D): H 8.482 8.482 8.248 0.234 RESID 26 (T): N 118.385 118.385 116.378 2.007 RESID 26 (T): HA 3.900 3.900 4.072 -0.172 RESID 26 (T): C 173.365 173.365 176.925 -3.560 RESID 26 (T): CA 67.774 67.774 67.012 0.762 RESID 26 (T): CB 67.779 67.779 69.042 -1.263 RESID 26 (T): H 7.930 7.930 8.473 -0.543 RESID 27 (I): N 122.497 122.497 119.242 3.255 RESID 27 (I): HA 3.645 3.645 3.870 -0.225 RESID 27 (I): C 174.485 174.485 175.966 -1.481 RESID 27 (I): CA 64.618 64.618 63.328 1.290 RESID 27 (I): CB 37.652 37.652 37.969 -0.318 RESID 27 (I): H 8.145 8.145 7.917 0.228 RESID 28 (N): N 115.095 115.095 115.498 -0.403 RESID 28 (N): HA 4.622 4.622 4.738 -0.116 RESID 28 (N): C 173.902 173.902 175.941 -2.039 RESID 28 (N): CA 54.429 54.429 54.127 0.302 RESID 28 (N): CB 39.169 39.169 39.585 -0.416 RESID 28 (N): H 7.700 7.700 8.107 -0.407 RESID 29 (T): N 107.692 107.692 109.495 -1.803 RESID 29 (T): HA 4.606 4.606 4.515 0.091 RESID 29 (T): C 172.290 172.290 175.361 -3.071 RESID 29 (T): CA 62.629 62.629 62.307 0.322 RESID 29 (T): CB 72.232 72.232 70.065 2.167 RESID 29 (T): H 7.592 7.592 8.120 -0.528 RESID 30 (S): N 117.670 117.670 117.915 -0.245 RESID 30 (S): HA 4.298 4.298 4.630 -0.332 RESID 30 (S): C 172.473 172.473 172.837 -0.364 RESID 30 (S): CA 59.633 59.633 58.533 1.100 RESID 30 (S): CB 64.278 64.278 64.745 -0.467 RESID 30 (S): H 8.701 8.701 7.996 0.705 RESID 31 (C): N 121.263 121.263 119.358 1.905 RESID 31 (C): HA 4.781 4.781 4.611 0.170 RESID 31 (C): C 170.861 170.861 172.330 -1.469 RESID 31 (C): CA 57.405 57.405 58.821 -1.416 RESID 31 (C): CB 28.303 28.303 28.991 -0.688 RESID 31 (C): H 8.719 8.719 8.461 0.258 RESID 32 (D): N 124.542 124.542 127.036 -2.494 RESID 32 (D): HA 4.622 4.622 4.722 -0.100 RESID 32 (D): C 172.541 172.541 176.245 -3.704 RESID 32 (D): CA 53.154 53.154 53.960 -0.806 RESID 32 (D): CB 41.241 41.241 43.057 -1.816 RESID 32 (D): H 8.551 8.551 8.353 0.198 RESID 33 (I): N 125.170 125.170 121.806 3.364 RESID 33 (I): HA 3.694 3.694 3.565 0.129 RESID 33 (I): C 175.743 175.743 176.925 -1.182 RESID 33 (I): CA 64.736 64.736 64.217 0.519 RESID 33 (I): CB 37.815 37.815 37.792 0.023 RESID 33 (I): H 8.464 8.464 8.599 -0.135 RESID 34 (E): N 121.058 121.058 119.129 1.929 RESID 34 (E): HA 4.142 4.142 3.774 0.368 RESID 34 (E): C 176.406 176.406 178.079 -1.673 RESID 34 (E): CA 59.111 59.111 58.494 0.617 RESID 34 (E): CB 29.722 29.722 28.974 0.748 RESID 34 (E): H 8.186 8.186 7.808 0.378 RESID 35 (L): N 124.965 124.965 121.258 3.707 RESID 35 (L): HA 3.635 3.635 3.896 -0.261 RESID 35 (L): C 176.399 176.399 178.872 -2.473 RESID 35 (L): CA 57.029 57.029 57.434 -0.405 RESID 35 (L): CB 40.982 40.982 41.154 -0.172 RESID 35 (L): H 7.849 7.849 7.868 -0.019 RESID 36 (L): N 120.453 120.453 117.969 2.484 RESID 36 (L): HA 3.679 3.679 3.754 -0.075 RESID 36 (L): C 176.280 176.280 178.879 -2.599 RESID 36 (L): CA 58.735 58.735 58.024 0.711 RESID 36 (L): CB 42.469 42.469 40.709 1.760 RESID 36 (L): H 8.867 8.867 8.583 0.284 RESID 37 (A): N 120.030 120.030 121.592 -1.562 RESID 37 (A): HA 4.008 4.008 3.809 0.199 RESID 37 (A): C 177.606 177.606 179.374 -1.768 RESID 37 (A): CA 55.101 55.101 55.083 0.018 RESID 37 (A): CB 17.641 17.641 17.740 -0.099 RESID 37 (A): H 7.624 7.624 7.859 -0.235 RESID 38 (A): N 121.675 121.675 121.372 0.303 RESID 38 (A): HA 4.110 4.110 3.859 0.251 RESID 38 (A): C 178.452 178.452 178.840 -0.388 RESID 38 (A): CA 54.829 54.829 54.927 -0.098 RESID 38 (A): CB 18.008 18.008 17.997 0.011 RESID 38 (A): H 7.681 7.681 8.316 -0.635 RESID 39 (C): N 119.413 119.413 117.389 2.024 RESID 39 (C): HA 3.745 3.745 3.814 -0.069 RESID 39 (C): C 173.860 173.860 177.069 -3.209 RESID 39 (C): CA 63.819 63.819 63.483 0.336 RESID 39 (C): CB 27.310 27.310 27.361 -0.052 RESID 39 (C): H 8.806 8.806 8.172 0.634 RESID 40 (R): N 119.824 119.824 119.063 0.761 RESID 40 (R): HA 3.919 3.919 3.863 0.056 RESID 40 (R): C 176.108 176.108 178.513 -2.405 RESID 40 (R): CA 60.532 60.532 60.214 0.318 RESID 40 (R): CB 29.846 29.846 30.115 -0.269 RESID 40 (R): H 8.382 8.382 8.434 -0.052 RESID 41 (E): N 119.618 119.618 119.044 0.574 RESID 41 (E): HA 4.087 4.087 4.038 0.049 RESID 41 (E): C 171.786 171.786 179.217 -7.431 RESID 41 (E): CA 59.200 59.200 59.879 -0.679 RESID 41 (E): CB 29.277 29.277 29.302 -0.025 RESID 41 (E): H 7.949 7.949 8.254 -0.305 RESID 42 (E): N 121.469 121.469 119.666 1.803 RESID 42 (E): HA 4.310 4.310 4.165 0.145 RESID 42 (E): C 173.408 173.408 179.108 -5.700 RESID 42 (E): CA 58.259 58.259 59.153 -0.894 RESID 42 (E): CB 28.142 28.142 29.337 -1.196 RESID 42 (E): H 7.980 7.980 8.127 -0.147 RESID 43 (F): N 119.824 119.824 120.712 -0.888 RESID 43 (F): HA 4.114 4.114 4.036 0.078 RESID 43 (F): C 175.299 175.299 177.934 -2.635 RESID 43 (F): CA 61.663 61.663 61.955 -0.292 RESID 43 (F): CB 39.207 39.207 38.533 0.674 RESID 43 (F): H 8.717 8.717 8.722 -0.005 RESID 44 (H): N 116.534 116.534 117.336 -0.802 RESID 44 (H): HA 4.281 4.281 4.262 0.019 RESID 44 (H): C 174.771 174.771 177.985 -3.214 RESID 44 (H): CA 59.537 59.537 60.645 -1.108 RESID 44 (H): CB 29.502 29.502 29.676 -0.174 RESID 44 (H): H 8.105 8.105 8.657 -0.552 RESID 45 (R): N 120.875 120.875 120.172 0.703 RESID 45 (R): HA 3.923 3.923 4.015 -0.092 RESID 45 (R): C 176.310 176.310 178.629 -2.319 RESID 45 (R): CA 59.766 59.766 59.600 0.166 RESID 45 (R): CB 30.279 30.279 30.232 0.047 RESID 45 (R): H 8.278 8.278 8.456 -0.178 RESID 46 (R): N 116.740 116.740 118.676 -1.936 RESID 46 (R): HA 3.959 3.959 4.021 -0.062 RESID 46 (R): C 176.046 176.046 179.158 -3.112 RESID 46 (R): CA 58.834 58.834 59.052 -0.218 RESID 46 (R): CB 29.858 29.858 29.659 0.199 RESID 46 (R): H 8.068 8.068 8.675 -0.607 RESID 47 (L): N 120.441 120.441 120.929 -0.488 RESID 47 (L): HA 3.931 3.931 4.179 -0.248 RESID 47 (L): CA 59.766 59.766 57.965 1.801 RESID 47 (L): CB 41.625 41.625 41.962 -0.337 RESID 47 (L): H 7.868 7.868 8.280 -0.412 RESID 48 (K): N 119.413 119.413 120.091 -0.678 RESID 48 (K): HA 4.079 4.079 4.034 0.045 RESID 48 (K): C 176.354 176.354 179.192 -2.838 RESID 48 (K): CA 58.157 58.157 60.362 -2.205 RESID 48 (K): CB 32.064 32.064 32.551 -0.487 RESID 48 (K): H 7.784 7.784 8.167 -0.383 RESID 49 (V): N 119.618 119.618 117.863 1.755 RESID 49 (V): HA 3.828 3.828 3.804 0.024 RESID 49 (V): C 174.195 174.195 177.694 -3.499 RESID 49 (V): CA 64.919 64.919 65.945 -1.026 RESID 49 (V): CB 32.309 32.309 31.016 1.293 RESID 49 (V): H 7.767 7.767 8.403 -0.636 RESID 50 (Y): N 122.497 122.497 121.209 1.288 RESID 50 (Y): HA 4.164 4.164 4.029 0.135 RESID 50 (Y): CA 59.302 59.302 62.411 -3.109 RESID 50 (Y): CB 38.286 38.286 38.342 -0.056 RESID 50 (Y): H 8.142 8.142 8.142 0.000 RESID 51 (H): N 119.002 119.002 118.437 0.565 RESID 51 (H): HA 4.220 4.220 4.196 0.024 RESID 51 (H): C 174.214 174.214 177.014 -2.800 RESID 51 (H): CA 57.428 57.428 58.720 -1.292 RESID 51 (H): CB 30.099 30.099 30.218 -0.119 RESID 51 (H): H 8.427 8.427 8.395 0.032 RESID 52 (A): N 123.731 123.731 122.179 1.552 RESID 52 (A): HA 4.141 4.141 4.214 -0.073 RESID 52 (A): C 176.134 176.134 178.850 -2.716 RESID 52 (A): CA 54.098 54.098 53.966 0.132 RESID 52 (A): CB 18.195 18.195 18.186 0.009 RESID 52 (A): H 8.072 8.072 8.006 0.066 RESID 53 (W): N 120.614 120.614 119.989 0.625 RESID 53 (W): HA 4.349 4.349 4.309 0.040 RESID 53 (W): C 173.394 173.394 177.380 -3.986 RESID 53 (W): CA 58.776 58.776 60.430 -1.654 RESID 53 (W): CB 28.661 28.661 29.363 -0.702 RESID 53 (W): H 8.045 8.045 8.206 -0.161 RESID 54 (K): N 121.675 121.675 116.589 5.086 RESID 54 (K): HA 4.179 4.179 4.021 0.158 RESID 54 (K): CA 56.089 56.089 56.687 -0.598 RESID 54 (K): CB 32.064 32.064 33.663 -1.599 RESID 54 (K): H 8.230 8.230 7.494 0.736 RESID 55 (S): N 114.683 114.683 114.005 0.678 RESID 55 (S): HA 4.163 4.163 3.934 0.229 RESID 55 (S): C 177.387 177.387 174.073 3.314 RESID 55 (S): CA 59.440 59.440 60.417 -0.978 RESID 55 (S): CB 63.319 63.319 62.596 0.723 RESID 55 (S): H 7.920 7.920 7.848 0.072 RESID 56 (K): N 122.086 122.086 121.032 1.054 RESID 56 (K): HA 4.161 4.161 4.388 -0.227 RESID 56 (K): C 174.830 174.830 174.102 0.728 RESID 56 (K): CA 57.069 57.069 56.309 0.760 RESID 56 (K): CB 32.787 32.787 34.109 -1.322 RESID 56 (K): H 7.907 7.907 8.204 -0.297 RESID 57 (N): N 118.385 118.385 120.180 -1.795 RESID 57 (N): HA 4.527 4.527 4.747 -0.221 RESID 57 (N): C 175.845 175.845 175.388 0.457 RESID 57 (N): CA 53.348 53.348 52.949 0.399 RESID 57 (N): CB 38.842 38.842 39.304 -0.462 RESID 57 (N): H 8.019 8.019 8.438 -0.419 RESID 58 (K): N 121.675 121.675 122.697 -1.022 RESID 58 (K): HA 4.195 4.195 4.194 0.001 RESID 58 (K): C 175.343 175.343 176.071 -0.728 RESID 58 (K): CA 56.489 56.489 56.292 0.197 RESID 58 (K): CB 32.711 32.711 31.218 1.492 RESID 58 (K): H 8.039 8.039 8.505 -0.466 RESID 59 (K): N 123.434 123.434 122.476 0.958 RESID 59 (K): HA 4.225 4.225 4.169 0.056 RESID 59 (K): C 172.827 172.827 176.092 -3.265 RESID 59 (K): CA 56.213 56.213 56.232 -0.019 RESID 59 (K): CB 32.913 32.913 30.939 1.974 RESID 59 (K): H 8.348 8.348 8.422 -0.074 N HA C CA CB H RESID 11 (K): 3.198 -0.095 -4.034 -0.031 0.664 -0.129 RESID 12 (K): 4.102 0.015 -3.875 -1.818 0.669 0.184 RESID 13 (Y): 2.393 -0.216 -2.406 -0.496 -1.463 0.236 RESID 14 (D): -2.226 -0.126 -1.752 -1.710 -2.216 0.110 RESID 15 (L): 0.157 -0.997 -1.554 -0.412 -1.066 0.489 RESID 16 (S): -1.001 0.063 -1.094 0.629 -1.004 -0.132 RESID 17 (K): -0.455 -0.062 -0.301 -1.324 -1.252 0.499 RESID 18 (W): -3.657 -0.401 -0.405 2.708 -3.516 -0.813 RESID 19 (K): 2.538 0.034 -2.390 0.765 -0.823 0.823 RESID 20 (Y): 1.595 -0.166 -2.617 0.350 -0.203 0.584 RESID 21 (A): -4.061 -0.199 -2.772 -0.176 1.218 0.443 RESID 22 (E): -3.640 0.131 -1.677 -0.394 1.141 -1.720 RESID 23 (L): 0.011 -0.016 -4.468 0.030 1.054 -0.405 RESID 24 (R): -0.699 -0.128 -2.972 -0.230 0.247 0.282 RESID 25 (D): 0.196 0.030 -1.911 -0.195 -0.695 0.234 RESID 26 (T): 2.007 -0.172 -3.560 0.762 -1.263 -0.543 RESID 27 (I): 3.255 -0.225 -1.481 1.290 -0.318 0.228 RESID 28 (N): -0.403 -0.116 -2.039 0.302 -0.416 -0.407 RESID 29 (T): -1.803 0.091 -3.071 0.322 2.167 -0.528 RESID 30 (S): -0.245 -0.332 -0.364 1.100 -0.467 0.705 RESID 31 (C): 1.905 0.170 -1.469 -1.416 -0.688 0.258 RESID 32 (D): -2.494 -0.100 -3.704 -0.806 -1.816 0.198 RESID 33 (I): 3.364 0.129 -1.182 0.519 0.023 -0.135 RESID 34 (E): 1.929 0.368 -1.673 0.617 0.748 0.378 RESID 35 (L): 3.707 -0.261 -2.473 -0.405 -0.172 -0.019 RESID 36 (L): 2.484 -0.075 -2.599 0.711 1.760 0.284 RESID 37 (A): -1.562 0.199 -1.768 0.018 -0.099 -0.235 RESID 38 (A): 0.303 0.251 -0.388 -0.098 0.011 -0.635 RESID 39 (C): 2.024 -0.069 -3.209 0.336 -0.052 0.634 RESID 40 (R): 0.761 0.056 -2.405 0.318 -0.269 -0.052 RESID 41 (E): 0.574 0.049 -7.431 -0.679 -0.025 -0.305 RESID 42 (E): 1.803 0.145 -5.700 -0.894 -1.196 -0.147 RESID 43 (F): -0.888 0.078 -2.635 -0.292 0.674 -0.005 RESID 44 (H): -0.802 0.019 -3.214 -1.108 -0.174 -0.552 RESID 45 (R): 0.703 -0.092 -2.319 0.166 0.047 -0.178 RESID 46 (R): -1.936 -0.062 -3.112 -0.218 0.199 -0.607 RESID 47 (L): -0.488 -0.248 ----- 1.801 -0.337 -0.412 RESID 48 (K): -0.678 0.045 -2.838 -2.205 -0.487 -0.383 RESID 49 (V): 1.755 0.024 -3.499 -1.026 1.293 -0.636 RESID 50 (Y): 1.288 0.135 ----- -3.109 -0.056 0.000 RESID 51 (H): 0.565 0.024 -2.800 -1.292 -0.119 0.032 RESID 52 (A): 1.552 -0.073 -2.716 0.132 0.009 0.066 RESID 53 (W): 0.625 0.040 -3.986 -1.654 -0.702 -0.161 RESID 54 (K): 5.086 0.158 ----- -0.598 -1.599 0.736 RESID 55 (S): 0.678 0.229 3.314 -0.978 0.723 0.072 RESID 56 (K): 1.054 -0.227 0.728 0.760 -1.322 -0.297 RESID 57 (N): -1.795 -0.221 0.457 0.399 -0.462 -0.419 RESID 58 (K): -1.022 0.001 -0.728 0.197 1.492 -0.466 RESID 59 (K): 0.958 0.056 -3.265 -0.019 1.974 -0.074 DATA CS_STAT_INFO N RMS: 2.060 ppm Count: 50 Average Difference: -0.457 +/- 2.029 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 50 Average Difference: 0.045 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 2.865 ppm Count: 47 Average Difference: 2.312 +/- 1.710 ppm DATA CS_STAT_INFO CA RMS: 1.030 ppm Count: 50 Average Difference: 0.179 +/- 1.025 ppm DATA CS_STAT_INFO CB RMS: 1.098 ppm Count: 50 Average Difference: 0.184 +/- 1.093 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 50 Average Difference: 0.055 +/- 0.468 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.478 114.478 116.924 -2.446 RESID 10 (T): HA 4.249 4.249 4.265 -0.016 RESID 10 (T): C 171.741 171.741 175.044 -3.303 RESID 10 (T): CA 62.036 62.036 62.001 0.035 RESID 10 (T): CB 69.784 69.784 69.941 -0.157 RESID 10 (T): H 8.118 8.118 7.809 0.309 RESID 11 (K): N 124.759 124.759 120.919 3.840 RESID 11 (K): HA 4.171 4.171 4.607 -0.436 RESID 11 (K): C 172.964 172.964 178.069 -5.105 RESID 11 (K): CA 56.185 56.185 56.676 -0.491 RESID 11 (K): CB 32.819 32.819 33.096 -0.277 RESID 11 (K): H 8.442 8.442 8.431 0.011 RESID 12 (K): N 123.320 123.320 120.280 3.040 RESID 12 (K): HA 4.116 4.116 3.970 0.146 RESID 12 (K): C 173.147 173.147 177.173 -4.026 RESID 12 (K): CA 56.308 56.308 58.759 -2.451 RESID 12 (K): CB 33.205 33.205 32.675 0.531 RESID 12 (K): H 8.239 8.239 7.671 0.568 RESID 13 (Y): N 119.413 119.413 117.143 2.270 RESID 13 (Y): HA 4.412 4.412 4.561 -0.149 RESID 13 (Y): C 172.016 172.016 174.614 -2.598 RESID 13 (Y): CA 57.378 57.378 57.964 -0.586 RESID 13 (Y): CB 39.946 39.946 40.899 -0.953 RESID 13 (Y): H 8.286 8.286 7.877 0.409 RESID 14 (D): N 120.647 120.647 123.301 -2.654 RESID 14 (D): HA 4.687 4.687 4.989 -0.302 RESID 14 (D): C 173.276 173.276 174.813 -1.537 RESID 14 (D): CA 52.636 52.636 54.183 -1.547 RESID 14 (D): CB 40.205 40.205 42.663 -2.458 RESID 14 (D): H 8.611 8.611 8.538 0.073 RESID 15 (L): N 126.198 126.198 124.959 1.239 RESID 15 (L): HA 3.733 3.733 4.686 -0.953 RESID 15 (L): C 175.592 175.592 177.574 -1.982 RESID 15 (L): CA 53.375 53.375 53.990 -0.615 RESID 15 (L): CB 39.946 39.946 42.137 -2.191 RESID 15 (L): H 8.877 8.877 8.390 0.487 RESID 16 (S): N 116.464 116.464 117.546 -1.082 RESID 16 (S): HA 4.142 4.142 4.156 -0.014 RESID 16 (S): C 173.247 173.247 174.379 -1.132 RESID 16 (S): CA 61.699 61.699 60.885 0.814 RESID 16 (S): CB 62.708 62.708 63.564 -0.856 RESID 16 (S): H 8.132 8.132 8.281 -0.149 RESID 17 (K): N 118.179 118.179 119.745 -1.566 RESID 17 (K): HA 4.501 4.501 4.593 -0.092 RESID 17 (K): C 175.079 175.079 175.051 0.028 RESID 17 (K): CA 55.194 55.194 56.029 -0.835 RESID 17 (K): CB 32.053 32.053 33.661 -1.608 RESID 17 (K): H 8.496 8.496 8.088 0.408 RESID 18 (W): N 121.857 121.857 124.581 -2.724 RESID 18 (W): HA 4.592 4.592 5.114 -0.522 RESID 18 (W): C 174.862 174.862 175.557 -0.695 RESID 18 (W): CA 58.185 58.185 55.227 2.958 RESID 18 (W): CB 28.632 28.632 32.292 -3.660 RESID 18 (W): H 7.830 7.830 8.816 -0.986 RESID 19 (K): N 123.014 123.014 120.088 2.926 RESID 19 (K): HA 4.545 4.545 4.584 -0.039 RESID 19 (K): C 175.094 175.094 177.483 -2.389 RESID 19 (K): CA 55.269 55.269 54.856 0.413 RESID 19 (K): CB 33.091 33.091 33.518 -0.427 RESID 19 (K): H 9.533 9.533 8.700 0.833 RESID 20 (Y): N 124.553 124.553 121.211 3.342 RESID 20 (Y): HA 4.015 4.015 4.181 -0.166 RESID 20 (Y): C 174.531 174.531 177.237 -2.706 RESID 20 (Y): CA 63.137 63.137 61.547 1.591 RESID 20 (Y): CB 38.114 38.114 37.089 1.025 RESID 20 (Y): H 9.400 9.400 8.662 0.738 RESID 21 (A): N 117.974 117.974 122.342 -4.368 RESID 21 (A): HA 3.817 3.817 3.897 -0.080 RESID 21 (A): C 176.314 176.314 179.220 -2.906 RESID 21 (A): CA 55.352 55.352 55.262 0.090 RESID 21 (A): CB 18.607 18.607 16.953 1.654 RESID 21 (A): H 8.991 8.991 6.895 2.096 RESID 22 (E): N 115.300 115.300 118.390 -3.090 RESID 22 (E): HA 4.107 4.107 3.971 0.136 RESID 22 (E): C 177.380 177.380 179.074 -1.694 RESID 22 (E): CA 58.430 58.430 58.727 -0.297 RESID 22 (E): CB 29.870 29.870 28.721 1.149 RESID 22 (E): H 6.842 6.842 8.371 -1.529 RESID 23 (L): N 122.086 122.086 122.252 -0.166 RESID 23 (L): HA 4.166 4.166 4.222 -0.056 RESID 23 (L): C 174.830 174.830 179.176 -4.346 RESID 23 (L): CA 58.643 58.643 58.718 -0.075 RESID 23 (L): CB 43.111 43.111 42.207 0.904 RESID 23 (L): H 7.906 7.906 8.188 -0.282 RESID 24 (R): N 117.974 117.974 117.942 0.032 RESID 24 (R): HA 3.659 3.659 3.931 -0.272 RESID 24 (R): C 175.240 175.240 178.402 -3.162 RESID 24 (R): CA 59.031 59.031 59.321 -0.290 RESID 24 (R): CB 29.834 29.834 29.532 0.302 RESID 24 (R): H 8.220 8.220 8.342 -0.122 RESID 25 (D): N 118.179 118.179 120.059 -1.880 RESID 25 (D): HA 4.386 4.386 4.424 -0.038 RESID 25 (D): C 176.554 176.554 178.408 -1.854 RESID 25 (D): CA 57.287 57.287 57.248 0.039 RESID 25 (D): CB 40.042 40.042 40.657 -0.615 RESID 25 (D): H 8.482 8.482 8.382 0.100 RESID 26 (T): N 118.385 118.385 116.384 2.001 RESID 26 (T): HA 3.900 3.900 4.101 -0.201 RESID 26 (T): C 173.365 173.365 176.931 -3.566 RESID 26 (T): CA 67.774 67.774 66.980 0.794 RESID 26 (T): CB 67.779 67.779 69.071 -1.292 RESID 26 (T): H 7.930 7.930 8.528 -0.598 RESID 27 (I): N 122.497 122.497 119.328 3.169 RESID 27 (I): HA 3.645 3.645 3.889 -0.244 RESID 27 (I): C 174.485 174.485 176.019 -1.534 RESID 27 (I): CA 64.618 64.618 63.334 1.284 RESID 27 (I): CB 37.652 37.652 37.965 -0.313 RESID 27 (I): H 8.145 8.145 7.897 0.248 RESID 28 (N): N 115.095 115.095 115.637 -0.542 RESID 28 (N): HA 4.622 4.622 4.758 -0.136 RESID 28 (N): C 173.902 173.902 176.008 -2.106 RESID 28 (N): CA 54.429 54.429 54.195 0.234 RESID 28 (N): CB 39.169 39.169 39.658 -0.489 RESID 28 (N): H 7.700 7.700 8.168 -0.468 RESID 29 (T): N 107.692 107.692 110.627 -2.935 RESID 29 (T): HA 4.606 4.606 4.500 0.106 RESID 29 (T): C 172.290 172.290 175.426 -3.136 RESID 29 (T): CA 62.629 62.629 62.420 0.209 RESID 29 (T): CB 72.232 72.232 70.209 2.023 RESID 29 (T): H 7.592 7.592 8.121 -0.529 RESID 30 (S): N 117.670 117.670 117.625 0.045 RESID 30 (S): HA 4.298 4.298 4.635 -0.337 RESID 30 (S): C 172.473 172.473 172.959 -0.486 RESID 30 (S): CA 59.633 59.633 58.889 0.744 RESID 30 (S): CB 64.278 64.278 64.479 -0.201 RESID 30 (S): H 8.701 8.701 8.220 0.481 RESID 31 (C): N 121.263 121.263 119.565 1.698 RESID 31 (C): HA 4.781 4.781 4.680 0.101 RESID 31 (C): C 170.861 170.861 172.413 -1.552 RESID 31 (C): CA 57.405 57.405 59.376 -1.971 RESID 31 (C): CB 28.303 28.303 28.895 -0.592 RESID 31 (C): H 8.719 8.719 8.400 0.319 RESID 32 (D): N 124.542 124.542 127.108 -2.566 RESID 32 (D): HA 4.622 4.622 4.739 -0.117 RESID 32 (D): C 172.541 172.541 176.645 -4.104 RESID 32 (D): CA 53.154 53.154 54.118 -0.964 RESID 32 (D): CB 41.241 41.241 43.005 -1.764 RESID 32 (D): H 8.551 8.551 8.240 0.311 RESID 33 (I): N 125.170 125.170 121.897 3.273 RESID 33 (I): HA 3.694 3.694 3.557 0.137 RESID 33 (I): C 175.743 175.743 176.925 -1.182 RESID 33 (I): CA 64.736 64.736 64.163 0.573 RESID 33 (I): CB 37.815 37.815 37.764 0.051 RESID 33 (I): H 8.464 8.464 8.617 -0.153 RESID 34 (E): N 121.058 121.058 119.245 1.813 RESID 34 (E): HA 4.142 4.142 3.783 0.359 RESID 34 (E): C 176.406 176.406 178.260 -1.854 RESID 34 (E): CA 59.111 59.111 58.601 0.510 RESID 34 (E): CB 29.722 29.722 28.718 1.004 RESID 34 (E): H 8.186 8.186 7.816 0.370 RESID 35 (L): N 124.965 124.965 121.218 3.747 RESID 35 (L): HA 3.635 3.635 3.904 -0.269 RESID 35 (L): C 176.399 176.399 178.865 -2.466 RESID 35 (L): CA 57.029 57.029 57.408 -0.379 RESID 35 (L): CB 40.982 40.982 41.177 -0.195 RESID 35 (L): H 7.849 7.849 7.857 -0.008 RESID 36 (L): N 120.453 120.453 117.921 2.532 RESID 36 (L): HA 3.679 3.679 3.772 -0.093 RESID 36 (L): C 176.280 176.280 178.862 -2.582 RESID 36 (L): CA 58.735 58.735 58.022 0.713 RESID 36 (L): CB 42.469 42.469 40.693 1.776 RESID 36 (L): H 8.867 8.867 8.597 0.270 RESID 37 (A): N 120.030 120.030 121.741 -1.711 RESID 37 (A): HA 4.008 4.008 3.793 0.215 RESID 37 (A): C 177.606 177.606 179.397 -1.791 RESID 37 (A): CA 55.101 55.101 55.094 0.007 RESID 37 (A): CB 17.641 17.641 17.721 -0.080 RESID 37 (A): H 7.624 7.624 7.878 -0.254 RESID 38 (A): N 121.675 121.675 120.848 0.827 RESID 38 (A): HA 4.110 4.110 3.857 0.253 RESID 38 (A): C 178.452 178.452 178.678 -0.226 RESID 38 (A): CA 54.829 54.829 55.087 -0.258 RESID 38 (A): CB 18.008 18.008 18.063 -0.055 RESID 38 (A): H 7.681 7.681 8.213 -0.532 RESID 39 (C): N 119.413 119.413 117.645 1.768 RESID 39 (C): HA 3.745 3.745 3.842 -0.097 RESID 39 (C): C 173.860 173.860 177.057 -3.197 RESID 39 (C): CA 63.819 63.819 63.395 0.424 RESID 39 (C): CB 27.310 27.310 27.384 -0.074 RESID 39 (C): H 8.806 8.806 8.185 0.621 RESID 40 (R): N 119.824 119.824 119.177 0.647 RESID 40 (R): HA 3.919 3.919 3.872 0.047 RESID 40 (R): C 176.108 176.108 178.621 -2.513 RESID 40 (R): CA 60.532 60.532 60.151 0.381 RESID 40 (R): CB 29.846 29.846 29.971 -0.126 RESID 40 (R): H 8.382 8.382 8.550 -0.168 RESID 41 (E): N 119.618 119.618 118.793 0.825 RESID 41 (E): HA 4.087 4.087 4.035 0.052 RESID 41 (E): C 171.786 171.786 179.253 -7.467 RESID 41 (E): CA 59.200 59.200 59.520 -0.320 RESID 41 (E): CB 29.277 29.277 29.038 0.239 RESID 41 (E): H 7.949 7.949 8.202 -0.253 RESID 42 (E): N 121.469 121.469 119.748 1.721 RESID 42 (E): HA 4.310 4.310 4.147 0.163 RESID 42 (E): C 173.408 173.408 179.193 -5.785 RESID 42 (E): CA 58.259 58.259 59.245 -0.986 RESID 42 (E): CB 28.142 28.142 29.428 -1.286 RESID 42 (E): H 7.980 7.980 8.107 -0.127 RESID 43 (F): N 119.824 119.824 120.266 -0.442 RESID 43 (F): HA 4.114 4.114 4.182 -0.068 RESID 43 (F): C 175.299 175.299 178.285 -2.986 RESID 43 (F): CA 61.663 61.663 61.896 -0.233 RESID 43 (F): CB 39.207 39.207 38.570 0.637 RESID 43 (F): H 8.717 8.717 8.659 0.058 RESID 44 (H): N 116.534 116.534 118.693 -2.159 RESID 44 (H): HA 4.281 4.281 4.234 0.047 RESID 44 (H): C 174.771 174.771 177.783 -3.012 RESID 44 (H): CA 59.537 59.537 60.458 -0.921 RESID 44 (H): CB 29.502 29.502 30.094 -0.592 RESID 44 (H): H 8.105 8.105 8.914 -0.809 RESID 45 (R): N 120.875 120.875 119.428 1.447 RESID 45 (R): HA 3.923 3.923 3.978 -0.055 RESID 45 (R): C 176.310 176.310 178.361 -2.051 RESID 45 (R): CA 59.766 59.766 59.746 0.020 RESID 45 (R): CB 30.279 30.279 30.214 0.065 RESID 45 (R): H 8.278 8.278 8.385 -0.107 RESID 46 (R): N 116.740 116.740 119.730 -2.990 RESID 46 (R): HA 3.959 3.959 4.036 -0.077 RESID 46 (R): C 176.046 176.046 179.063 -3.017 RESID 46 (R): CA 58.834 58.834 59.572 -0.738 RESID 46 (R): CB 29.858 29.858 30.012 -0.154 RESID 46 (R): H 8.068 8.068 8.439 -0.371 RESID 47 (L): N 120.441 120.441 118.957 1.484 RESID 47 (L): HA 3.931 3.931 4.054 -0.123 RESID 47 (L): CA 59.766 59.766 57.560 2.206 RESID 47 (L): CB 41.625 41.625 41.740 -0.115 RESID 47 (L): H 7.868 7.868 8.230 -0.362 RESID 48 (K): N 119.413 119.413 120.806 -1.393 RESID 48 (K): HA 4.079 4.079 3.968 0.111 RESID 48 (K): C 176.354 176.354 178.978 -2.624 RESID 48 (K): CA 58.157 58.157 59.349 -1.192 RESID 48 (K): CB 32.064 32.064 32.181 -0.117 RESID 48 (K): H 7.784 7.784 7.977 -0.193 RESID 49 (V): N 119.618 119.618 118.352 1.266 RESID 49 (V): HA 3.828 3.828 3.820 0.008 RESID 49 (V): C 174.195 174.195 177.819 -3.624 RESID 49 (V): CA 64.919 64.919 66.147 -1.228 RESID 49 (V): CB 32.309 32.309 30.851 1.458 RESID 49 (V): H 7.767 7.767 8.420 -0.653 RESID 50 (Y): N 122.497 122.497 120.710 1.787 RESID 50 (Y): HA 4.164 4.164 4.005 0.159 RESID 50 (Y): CA 59.302 59.302 61.168 -1.866 RESID 50 (Y): CB 38.286 38.286 38.415 -0.129 RESID 50 (Y): H 8.142 8.142 8.032 0.110 RESID 51 (H): N 119.002 119.002 117.538 1.464 RESID 51 (H): HA 4.220 4.220 4.405 -0.185 RESID 51 (H): C 174.214 174.214 176.883 -2.669 RESID 51 (H): CA 57.428 57.428 58.643 -1.215 RESID 51 (H): CB 30.099 30.099 31.164 -1.065 RESID 51 (H): H 8.427 8.427 7.986 0.441 RESID 52 (A): N 123.731 123.731 122.842 0.889 RESID 52 (A): HA 4.141 4.141 4.403 -0.262 RESID 52 (A): C 176.134 176.134 178.790 -2.656 RESID 52 (A): CA 54.098 54.098 52.687 1.411 RESID 52 (A): CB 18.195 18.195 18.328 -0.133 RESID 52 (A): H 8.072 8.072 8.597 -0.525 RESID 53 (W): N 120.614 120.614 118.125 2.489 RESID 53 (W): HA 4.349 4.349 4.268 0.081 RESID 53 (W): C 173.394 173.394 175.834 -2.440 RESID 53 (W): CA 58.776 58.776 57.605 1.171 RESID 53 (W): CB 28.661 28.661 27.489 1.172 RESID 53 (W): H 8.045 8.045 8.288 -0.243 RESID 54 (K): N 121.675 121.675 117.292 4.383 RESID 54 (K): HA 4.179 4.179 3.679 0.500 RESID 54 (K): CA 56.089 56.089 57.242 -1.153 RESID 54 (K): CB 32.064 32.064 31.971 0.092 RESID 54 (K): H 8.230 8.230 7.150 1.080 RESID 55 (S): N 114.683 114.683 117.284 -2.601 RESID 55 (S): HA 4.163 4.163 4.174 -0.011 RESID 55 (S): C 177.387 177.387 175.346 2.041 RESID 55 (S): CA 59.440 59.440 60.970 -1.530 RESID 55 (S): CB 63.319 63.319 63.285 0.034 RESID 55 (S): H 7.920 7.920 8.179 -0.259 RESID 56 (K): N 122.086 122.086 119.379 2.707 RESID 56 (K): HA 4.161 4.161 4.489 -0.328 RESID 56 (K): C 174.830 174.830 175.381 -0.551 RESID 56 (K): CA 57.069 57.069 55.583 1.486 RESID 56 (K): CB 32.787 32.787 32.752 0.035 RESID 56 (K): H 7.907 7.907 7.366 0.541 RESID 57 (N): N 118.385 118.385 119.481 -1.096 RESID 57 (N): HA 4.527 4.527 4.469 0.058 RESID 57 (N): C 175.845 175.845 175.601 0.244 RESID 57 (N): CA 53.348 53.348 53.392 -0.044 RESID 57 (N): CB 38.842 38.842 38.182 0.660 RESID 57 (N): H 8.019 8.019 8.483 -0.464 RESID 58 (K): N 121.675 121.675 120.927 0.748 RESID 58 (K): HA 4.195 4.195 4.181 0.014 RESID 58 (K): C 175.343 175.343 176.527 -1.184 RESID 58 (K): CA 56.489 56.489 56.697 -0.208 RESID 58 (K): CB 32.711 32.711 32.795 -0.084 RESID 58 (K): H 8.039 8.039 7.644 0.395 RESID 59 (K): N 123.434 123.434 120.927 2.507 RESID 59 (K): HA 4.225 4.225 4.111 0.114 RESID 59 (K): C 172.827 172.827 176.584 -3.757 RESID 59 (K): CA 56.213 56.213 57.245 -1.032 RESID 59 (K): CB 32.913 32.913 32.618 0.295 RESID 59 (K): H 8.348 8.348 8.227 0.121 N HA C CA CB H RESID 11 (K): 3.840 -0.436 -5.105 -0.491 -0.277 0.011 RESID 12 (K): 3.040 0.146 -4.026 -2.451 0.531 0.568 RESID 13 (Y): 2.270 -0.149 -2.598 -0.586 -0.953 0.409 RESID 14 (D): -2.654 -0.302 -1.537 -1.547 -2.458 0.073 RESID 15 (L): 1.239 -0.953 -1.982 -0.615 -2.191 0.487 RESID 16 (S): -1.082 -0.014 -1.132 0.814 -0.856 -0.149 RESID 17 (K): -1.566 -0.092 0.028 -0.835 -1.608 0.408 RESID 18 (W): -2.724 -0.522 -0.695 2.958 -3.660 -0.986 RESID 19 (K): 2.926 -0.039 -2.389 0.413 -0.427 0.833 RESID 20 (Y): 3.342 -0.166 -2.706 1.591 1.025 0.738 RESID 21 (A): -4.368 -0.080 -2.906 0.090 1.654 2.096 RESID 22 (E): -3.090 0.136 -1.694 -0.297 1.149 -1.529 RESID 23 (L): -0.166 -0.056 -4.346 -0.075 0.904 -0.282 RESID 24 (R): 0.032 -0.272 -3.162 -0.290 0.302 -0.122 RESID 25 (D): -1.880 -0.038 -1.854 0.039 -0.615 0.100 RESID 26 (T): 2.001 -0.201 -3.566 0.794 -1.292 -0.598 RESID 27 (I): 3.169 -0.244 -1.534 1.284 -0.313 0.248 RESID 28 (N): -0.542 -0.136 -2.106 0.234 -0.489 -0.468 RESID 29 (T): -2.935 0.106 -3.136 0.209 2.023 -0.529 RESID 30 (S): 0.045 -0.337 -0.486 0.744 -0.201 0.481 RESID 31 (C): 1.698 0.101 -1.552 -1.971 -0.592 0.319 RESID 32 (D): -2.566 -0.117 -4.104 -0.964 -1.764 0.311 RESID 33 (I): 3.273 0.137 -1.182 0.573 0.051 -0.153 RESID 34 (E): 1.813 0.359 -1.854 0.510 1.004 0.370 RESID 35 (L): 3.747 -0.269 -2.466 -0.379 -0.195 -0.008 RESID 36 (L): 2.532 -0.093 -2.582 0.713 1.776 0.270 RESID 37 (A): -1.711 0.215 -1.791 0.007 -0.080 -0.254 RESID 38 (A): 0.827 0.253 -0.226 -0.258 -0.055 -0.532 RESID 39 (C): 1.768 -0.097 -3.197 0.424 -0.074 0.621 RESID 40 (R): 0.647 0.047 -2.513 0.381 -0.126 -0.168 RESID 41 (E): 0.825 0.052 -7.467 -0.320 0.239 -0.253 RESID 42 (E): 1.721 0.163 -5.785 -0.986 -1.286 -0.127 RESID 43 (F): -0.442 -0.068 -2.986 -0.233 0.637 0.058 RESID 44 (H): -2.159 0.047 -3.012 -0.921 -0.592 -0.809 RESID 45 (R): 1.447 -0.055 -2.051 0.020 0.065 -0.107 RESID 46 (R): -2.990 -0.077 -3.017 -0.738 -0.154 -0.371 RESID 47 (L): 1.484 -0.123 ----- 2.206 -0.115 -0.362 RESID 48 (K): -1.393 0.111 -2.624 -1.192 -0.117 -0.193 RESID 49 (V): 1.266 0.008 -3.624 -1.228 1.458 -0.653 RESID 50 (Y): 1.787 0.159 ----- -1.866 -0.129 0.110 RESID 51 (H): 1.464 -0.185 -2.669 -1.215 -1.065 0.441 RESID 52 (A): 0.889 -0.262 -2.656 1.411 -0.133 -0.525 RESID 53 (W): 2.489 0.081 -2.440 1.171 1.172 -0.243 RESID 54 (K): 4.383 0.500 ----- -1.153 0.092 1.080 RESID 55 (S): -2.601 -0.011 2.041 -1.530 0.034 -0.259 RESID 56 (K): 2.707 -0.328 -0.551 1.486 0.035 0.541 RESID 57 (N): -1.096 0.058 0.244 -0.044 0.660 -0.464 RESID 58 (K): 0.748 0.014 -1.184 -0.208 -0.084 0.395 RESID 59 (K): 2.507 0.114 -3.757 -1.032 0.295 0.121 DATA CS_STAT_INFO N RMS: 2.279 ppm Count: 50 Average Difference: -0.470 +/- 2.252 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 50 Average Difference: 0.059 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 2.886 ppm Count: 47 Average Difference: 2.409 +/- 1.607 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 50 Average Difference: 0.106 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 1.068 ppm Count: 50 Average Difference: 0.139 +/- 1.069 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 50 Average Difference: -0.025 +/- 0.577 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.478 114.478 116.089 -1.611 RESID 10 (T): HA 4.249 4.249 4.444 -0.195 RESID 10 (T): C 171.741 171.741 175.209 -3.468 RESID 10 (T): CA 62.036 62.036 61.742 0.294 RESID 10 (T): CB 69.784 69.784 69.519 0.265 RESID 10 (T): H 8.118 8.118 8.317 -0.199 RESID 11 (K): N 124.759 124.759 122.781 1.978 RESID 11 (K): HA 4.171 4.171 4.400 -0.229 RESID 11 (K): C 172.964 172.964 177.155 -4.191 RESID 11 (K): CA 56.185 56.185 55.746 0.439 RESID 11 (K): CB 32.819 32.819 33.068 -0.249 RESID 11 (K): H 8.442 8.442 8.506 -0.064 RESID 12 (K): N 123.320 123.320 120.739 2.581 RESID 12 (K): HA 4.116 4.116 4.220 -0.104 RESID 12 (K): C 173.147 173.147 177.331 -4.184 RESID 12 (K): CA 56.308 56.308 57.416 -1.108 RESID 12 (K): CB 33.205 33.205 32.735 0.470 RESID 12 (K): H 8.239 8.239 8.490 -0.251 RESID 13 (Y): N 119.413 119.413 118.994 0.419 RESID 13 (Y): HA 4.412 4.412 4.539 -0.127 RESID 13 (Y): C 172.016 172.016 174.937 -2.921 RESID 13 (Y): CA 57.378 57.378 58.110 -0.732 RESID 13 (Y): CB 39.946 39.946 40.123 -0.177 RESID 13 (Y): H 8.286 8.286 8.092 0.194 RESID 14 (D): N 120.647 120.647 124.348 -3.701 RESID 14 (D): HA 4.687 4.687 4.964 -0.277 RESID 14 (D): C 173.276 173.276 175.087 -1.811 RESID 14 (D): CA 52.636 52.636 54.104 -1.468 RESID 14 (D): CB 40.205 40.205 42.411 -2.206 RESID 14 (D): H 8.611 8.611 8.603 0.008 RESID 15 (L): N 126.198 126.198 124.507 1.691 RESID 15 (L): HA 3.733 3.733 4.679 -0.946 RESID 15 (L): C 175.592 175.592 177.329 -1.737 RESID 15 (L): CA 53.375 53.375 54.228 -0.853 RESID 15 (L): CB 39.946 39.946 42.068 -2.122 RESID 15 (L): H 8.877 8.877 8.317 0.560 RESID 16 (S): N 116.464 116.464 117.227 -0.763 RESID 16 (S): HA 4.142 4.142 4.188 -0.046 RESID 16 (S): C 173.247 173.247 174.473 -1.226 RESID 16 (S): CA 61.699 61.699 60.601 1.098 RESID 16 (S): CB 62.708 62.708 63.310 -0.602 RESID 16 (S): H 8.132 8.132 8.326 -0.194 RESID 17 (K): N 118.179 118.179 119.501 -1.322 RESID 17 (K): HA 4.501 4.501 4.462 0.039 RESID 17 (K): C 175.079 175.079 175.260 -0.181 RESID 17 (K): CA 55.194 55.194 56.163 -0.969 RESID 17 (K): CB 32.053 32.053 33.974 -1.921 RESID 17 (K): H 8.496 8.496 7.937 0.559 RESID 18 (W): N 121.857 121.857 123.927 -2.070 RESID 18 (W): HA 4.592 4.592 4.935 -0.343 RESID 18 (W): C 174.862 174.862 175.819 -0.957 RESID 18 (W): CA 58.185 58.185 55.309 2.876 RESID 18 (W): CB 28.632 28.632 31.950 -3.318 RESID 18 (W): H 7.830 7.830 8.587 -0.757 RESID 19 (K): N 123.014 123.014 119.756 3.258 RESID 19 (K): HA 4.545 4.545 4.214 0.331 RESID 19 (K): C 175.094 175.094 177.433 -2.339 RESID 19 (K): CA 55.269 55.269 54.620 0.649 RESID 19 (K): CB 33.091 33.091 33.281 -0.190 RESID 19 (K): H 9.533 9.533 8.679 0.854 RESID 20 (Y): N 124.553 124.553 121.460 3.093 RESID 20 (Y): HA 4.015 4.015 4.095 -0.080 RESID 20 (Y): C 174.531 174.531 177.916 -3.385 RESID 20 (Y): CA 63.137 63.137 61.571 1.566 RESID 20 (Y): CB 38.114 38.114 36.887 1.227 RESID 20 (Y): H 9.400 9.400 7.443 1.957 RESID 21 (A): N 117.974 117.974 122.766 -4.792 RESID 21 (A): HA 3.817 3.817 4.123 -0.306 RESID 21 (A): C 176.314 176.314 179.373 -3.059 RESID 21 (A): CA 55.352 55.352 55.543 -0.191 RESID 21 (A): CB 18.607 18.607 17.671 0.936 RESID 21 (A): H 8.991 8.991 8.373 0.618 RESID 22 (E): N 115.300 115.300 119.184 -3.884 RESID 22 (E): HA 4.107 4.107 3.992 0.115 RESID 22 (E): C 177.380 177.380 179.142 -1.762 RESID 22 (E): CA 58.430 58.430 58.852 -0.422 RESID 22 (E): CB 29.870 29.870 28.705 1.165 RESID 22 (E): H 6.842 6.842 8.472 -1.630 RESID 23 (L): N 122.086 122.086 122.173 -0.087 RESID 23 (L): HA 4.166 4.166 4.257 -0.091 RESID 23 (L): C 174.830 174.830 179.300 -4.470 RESID 23 (L): CA 58.643 58.643 58.486 0.157 RESID 23 (L): CB 43.111 43.111 42.083 1.028 RESID 23 (L): H 7.906 7.906 8.660 -0.754 RESID 24 (R): N 117.974 117.974 119.253 -1.279 RESID 24 (R): HA 3.659 3.659 3.900 -0.241 RESID 24 (R): C 175.240 175.240 178.309 -3.069 RESID 24 (R): CA 59.031 59.031 59.783 -0.752 RESID 24 (R): CB 29.834 29.834 29.981 -0.147 RESID 24 (R): H 8.220 8.220 8.199 0.021 RESID 25 (D): N 118.179 118.179 119.011 -0.832 RESID 25 (D): HA 4.386 4.386 4.409 -0.023 RESID 25 (D): C 176.554 176.554 178.448 -1.894 RESID 25 (D): CA 57.287 57.287 57.686 -0.399 RESID 25 (D): CB 40.042 40.042 41.021 -0.979 RESID 25 (D): H 8.482 8.482 8.240 0.242 RESID 26 (T): N 118.385 118.385 116.443 1.942 RESID 26 (T): HA 3.900 3.900 4.086 -0.186 RESID 26 (T): C 173.365 173.365 177.052 -3.687 RESID 26 (T): CA 67.774 67.774 66.349 1.425 RESID 26 (T): CB 67.779 67.779 69.072 -1.293 RESID 26 (T): H 7.930 7.930 8.549 -0.619 RESID 27 (I): N 122.497 122.497 119.519 2.978 RESID 27 (I): HA 3.645 3.645 3.928 -0.283 RESID 27 (I): C 174.485 174.485 176.125 -1.640 RESID 27 (I): CA 64.618 64.618 63.408 1.210 RESID 27 (I): CB 37.652 37.652 38.181 -0.529 RESID 27 (I): H 8.145 8.145 7.987 0.158 RESID 28 (N): N 115.095 115.095 115.754 -0.659 RESID 28 (N): HA 4.622 4.622 4.751 -0.129 RESID 28 (N): C 173.902 173.902 176.119 -2.217 RESID 28 (N): CA 54.429 54.429 54.165 0.264 RESID 28 (N): CB 39.169 39.169 39.591 -0.422 RESID 28 (N): H 7.700 7.700 8.144 -0.444 RESID 29 (T): N 107.692 107.692 111.157 -3.465 RESID 29 (T): HA 4.606 4.606 4.559 0.047 RESID 29 (T): C 172.290 172.290 175.238 -2.948 RESID 29 (T): CA 62.629 62.629 62.525 0.104 RESID 29 (T): CB 72.232 72.232 70.047 2.185 RESID 29 (T): H 7.592 7.592 8.110 -0.518 RESID 30 (S): N 117.670 117.670 118.797 -1.127 RESID 30 (S): HA 4.298 4.298 4.635 -0.337 RESID 30 (S): C 172.473 172.473 173.134 -0.661 RESID 30 (S): CA 59.633 59.633 58.901 0.732 RESID 30 (S): CB 64.278 64.278 64.648 -0.370 RESID 30 (S): H 8.701 8.701 8.103 0.598 RESID 31 (C): N 121.263 121.263 119.404 1.859 RESID 31 (C): HA 4.781 4.781 4.622 0.159 RESID 31 (C): C 170.861 170.861 172.329 -1.468 RESID 31 (C): CA 57.405 57.405 58.966 -1.561 RESID 31 (C): CB 28.303 28.303 29.322 -1.019 RESID 31 (C): H 8.719 8.719 8.446 0.273 RESID 32 (D): N 124.542 124.542 127.028 -2.486 RESID 32 (D): HA 4.622 4.622 4.740 -0.118 RESID 32 (D): C 172.541 172.541 176.299 -3.758 RESID 32 (D): CA 53.154 53.154 54.023 -0.869 RESID 32 (D): CB 41.241 41.241 43.083 -1.842 RESID 32 (D): H 8.551 8.551 8.342 0.209 RESID 33 (I): N 125.170 125.170 121.882 3.288 RESID 33 (I): HA 3.694 3.694 3.555 0.139 RESID 33 (I): C 175.743 175.743 176.940 -1.197 RESID 33 (I): CA 64.736 64.736 64.185 0.551 RESID 33 (I): CB 37.815 37.815 37.780 0.035 RESID 33 (I): H 8.464 8.464 8.602 -0.138 RESID 34 (E): N 121.058 121.058 119.251 1.807 RESID 34 (E): HA 4.142 4.142 3.780 0.362 RESID 34 (E): C 176.406 176.406 178.348 -1.942 RESID 34 (E): CA 59.111 59.111 58.603 0.508 RESID 34 (E): CB 29.722 29.722 28.671 1.051 RESID 34 (E): H 8.186 8.186 7.812 0.374 RESID 35 (L): N 124.965 124.965 121.218 3.747 RESID 35 (L): HA 3.635 3.635 3.949 -0.314 RESID 35 (L): C 176.399 176.399 178.930 -2.531 RESID 35 (L): CA 57.029 57.029 57.447 -0.418 RESID 35 (L): CB 40.982 40.982 41.198 -0.216 RESID 35 (L): H 7.849 7.849 7.877 -0.028 RESID 36 (L): N 120.453 120.453 118.001 2.452 RESID 36 (L): HA 3.679 3.679 3.782 -0.103 RESID 36 (L): C 176.280 176.280 178.868 -2.588 RESID 36 (L): CA 58.735 58.735 58.048 0.687 RESID 36 (L): CB 42.469 42.469 40.705 1.764 RESID 36 (L): H 8.867 8.867 8.697 0.170 RESID 37 (A): N 120.030 120.030 121.725 -1.695 RESID 37 (A): HA 4.008 4.008 3.792 0.216 RESID 37 (A): C 177.606 177.606 179.415 -1.809 RESID 37 (A): CA 55.101 55.101 55.099 0.002 RESID 37 (A): CB 17.641 17.641 17.732 -0.091 RESID 37 (A): H 7.624 7.624 7.902 -0.278 RESID 38 (A): N 121.675 121.675 120.583 1.092 RESID 38 (A): HA 4.110 4.110 3.866 0.244 RESID 38 (A): C 178.452 178.452 178.716 -0.264 RESID 38 (A): CA 54.829 54.829 54.974 -0.145 RESID 38 (A): CB 18.008 18.008 18.074 -0.066 RESID 38 (A): H 7.681 7.681 8.296 -0.615 RESID 39 (C): N 119.413 119.413 117.763 1.650 RESID 39 (C): HA 3.745 3.745 3.911 -0.166 RESID 39 (C): C 173.860 173.860 177.116 -3.256 RESID 39 (C): CA 63.819 63.819 63.386 0.433 RESID 39 (C): CB 27.310 27.310 27.136 0.174 RESID 39 (C): H 8.806 8.806 8.118 0.688 RESID 40 (R): N 119.824 119.824 119.354 0.470 RESID 40 (R): HA 3.919 3.919 3.886 0.033 RESID 40 (R): C 176.108 176.108 178.679 -2.571 RESID 40 (R): CA 60.532 60.532 60.094 0.438 RESID 40 (R): CB 29.846 29.846 29.951 -0.105 RESID 40 (R): H 8.382 8.382 8.617 -0.235 RESID 41 (E): N 119.618 119.618 118.848 0.770 RESID 41 (E): HA 4.087 4.087 4.069 0.018 RESID 41 (E): C 171.786 171.786 179.534 -7.748 RESID 41 (E): CA 59.200 59.200 59.398 -0.198 RESID 41 (E): CB 29.277 29.277 29.017 0.260 RESID 41 (E): H 7.949 7.949 8.150 -0.201 RESID 42 (E): N 121.469 121.469 120.047 1.422 RESID 42 (E): HA 4.310 4.310 4.122 0.188 RESID 42 (E): C 173.408 173.408 179.101 -5.693 RESID 42 (E): CA 58.259 58.259 59.167 -0.908 RESID 42 (E): CB 28.142 28.142 29.403 -1.261 RESID 42 (E): H 7.980 7.980 8.120 -0.140 RESID 43 (F): N 119.824 119.824 120.635 -0.811 RESID 43 (F): HA 4.114 4.114 4.144 -0.030 RESID 43 (F): C 175.299 175.299 178.487 -3.188 RESID 43 (F): CA 61.663 61.663 62.465 -0.802 RESID 43 (F): CB 39.207 39.207 38.729 0.478 RESID 43 (F): H 8.717 8.717 8.684 0.033 RESID 44 (H): N 116.534 116.534 118.311 -1.777 RESID 44 (H): HA 4.281 4.281 4.264 0.017 RESID 44 (H): C 174.771 174.771 177.595 -2.824 RESID 44 (H): CA 59.537 59.537 60.490 -0.953 RESID 44 (H): CB 29.502 29.502 29.960 -0.458 RESID 44 (H): H 8.105 8.105 8.591 -0.486 RESID 45 (R): N 120.875 120.875 119.769 1.106 RESID 45 (R): HA 3.923 3.923 3.964 -0.041 RESID 45 (R): C 176.310 176.310 178.279 -1.969 RESID 45 (R): CA 59.766 59.766 59.732 0.034 RESID 45 (R): CB 30.279 30.279 30.276 0.003 RESID 45 (R): H 8.278 8.278 8.348 -0.070 RESID 46 (R): N 116.740 116.740 119.714 -2.974 RESID 46 (R): HA 3.959 3.959 3.975 -0.016 RESID 46 (R): C 176.046 176.046 178.752 -2.706 RESID 46 (R): CA 58.834 58.834 59.425 -0.591 RESID 46 (R): CB 29.858 29.858 29.788 0.070 RESID 46 (R): H 8.068 8.068 8.434 -0.366 RESID 47 (L): N 120.441 120.441 120.929 -0.488 RESID 47 (L): HA 3.931 3.931 3.807 0.124 RESID 47 (L): CA 59.766 59.766 58.503 1.263 RESID 47 (L): CB 41.625 41.625 41.637 -0.012 RESID 47 (L): H 7.868 7.868 8.282 -0.414 RESID 48 (K): N 119.413 119.413 119.164 0.249 RESID 48 (K): HA 4.079 4.079 3.911 0.168 RESID 48 (K): C 176.354 176.354 179.291 -2.937 RESID 48 (K): CA 58.157 58.157 58.931 -0.774 RESID 48 (K): CB 32.064 32.064 31.796 0.268 RESID 48 (K): H 7.784 7.784 7.772 0.012 RESID 49 (V): N 119.618 119.618 119.772 -0.154 RESID 49 (V): HA 3.828 3.828 3.705 0.123 RESID 49 (V): C 174.195 174.195 178.242 -4.047 RESID 49 (V): CA 64.919 64.919 66.879 -1.960 RESID 49 (V): CB 32.309 32.309 31.267 1.042 RESID 49 (V): H 7.767 7.767 8.678 -0.911 RESID 50 (Y): N 122.497 122.497 119.233 3.264 RESID 50 (Y): HA 4.164 4.164 4.139 0.025 RESID 50 (Y): CA 59.302 59.302 62.397 -3.095 RESID 50 (Y): CB 38.286 38.286 38.004 0.282 RESID 50 (Y): H 8.142 8.142 8.217 -0.075 RESID 51 (H): N 119.002 119.002 117.637 1.365 RESID 51 (H): HA 4.220 4.220 4.333 -0.113 RESID 51 (H): C 174.214 174.214 176.354 -2.140 RESID 51 (H): CA 57.428 57.428 58.766 -1.338 RESID 51 (H): CB 30.099 30.099 30.159 -0.060 RESID 51 (H): H 8.427 8.427 8.550 -0.123 RESID 52 (A): N 123.731 123.731 120.868 2.863 RESID 52 (A): HA 4.141 4.141 4.311 -0.170 RESID 52 (A): C 176.134 176.134 178.661 -2.527 RESID 52 (A): CA 54.098 54.098 53.392 0.706 RESID 52 (A): CB 18.195 18.195 19.102 -0.907 RESID 52 (A): H 8.072 8.072 8.048 0.024 RESID 53 (W): N 120.614 120.614 117.767 2.847 RESID 53 (W): HA 4.349 4.349 4.382 -0.033 RESID 53 (W): C 173.394 173.394 176.893 -3.499 RESID 53 (W): CA 58.776 58.776 59.499 -0.723 RESID 53 (W): CB 28.661 28.661 29.326 -0.665 RESID 53 (W): H 8.045 8.045 8.832 -0.787 RESID 54 (K): N 121.675 121.675 119.205 2.470 RESID 54 (K): HA 4.179 4.179 4.709 -0.530 RESID 54 (K): CA 56.089 56.089 55.650 0.439 RESID 54 (K): CB 32.064 32.064 33.619 -1.555 RESID 54 (K): H 8.230 8.230 8.017 0.213 RESID 55 (S): N 114.683 114.683 121.513 -6.830 RESID 55 (S): HA 4.163 4.163 4.636 -0.473 RESID 55 (S): C 177.387 177.387 174.260 3.127 RESID 55 (S): CA 59.440 59.440 58.615 0.825 RESID 55 (S): CB 63.319 63.319 65.059 -1.740 RESID 55 (S): H 7.920 7.920 8.792 -0.872 RESID 56 (K): N 122.086 122.086 121.384 0.702 RESID 56 (K): HA 4.161 4.161 4.462 -0.301 RESID 56 (K): C 174.830 174.830 174.472 0.358 RESID 56 (K): CA 57.069 57.069 57.110 -0.041 RESID 56 (K): CB 32.787 32.787 33.411 -0.624 RESID 56 (K): H 7.907 7.907 7.988 -0.081 RESID 57 (N): N 118.385 118.385 120.643 -2.258 RESID 57 (N): HA 4.527 4.527 4.806 -0.279 RESID 57 (N): C 175.845 175.845 175.425 0.420 RESID 57 (N): CA 53.348 53.348 52.965 0.383 RESID 57 (N): CB 38.842 38.842 38.520 0.322 RESID 57 (N): H 8.019 8.019 8.611 -0.592 RESID 58 (K): N 121.675 121.675 119.494 2.181 RESID 58 (K): HA 4.195 4.195 4.254 -0.059 RESID 58 (K): C 175.343 175.343 175.968 -0.625 RESID 58 (K): CA 56.489 56.489 56.648 -0.159 RESID 58 (K): CB 32.711 32.711 32.247 0.464 RESID 58 (K): H 8.039 8.039 8.042 -0.003 RESID 59 (K): N 123.434 123.434 118.908 4.526 RESID 59 (K): HA 4.225 4.225 4.600 -0.375 RESID 59 (K): C 172.827 172.827 175.265 -2.438 RESID 59 (K): CA 56.213 56.213 54.933 1.280 RESID 59 (K): CB 32.913 32.913 35.120 -2.208 RESID 59 (K): H 8.348 8.348 7.614 0.734 N HA C CA CB H RESID 11 (K): 1.978 -0.229 -4.191 0.439 -0.249 -0.064 RESID 12 (K): 2.581 -0.104 -4.184 -1.108 0.470 -0.251 RESID 13 (Y): 0.419 -0.127 -2.921 -0.732 -0.177 0.194 RESID 14 (D): -3.701 -0.277 -1.811 -1.468 -2.206 0.008 RESID 15 (L): 1.691 -0.946 -1.737 -0.853 -2.122 0.560 RESID 16 (S): -0.763 -0.046 -1.226 1.098 -0.602 -0.194 RESID 17 (K): -1.322 0.039 -0.181 -0.969 -1.921 0.559 RESID 18 (W): -2.070 -0.343 -0.957 2.876 -3.318 -0.757 RESID 19 (K): 3.258 0.331 -2.339 0.649 -0.190 0.854 RESID 20 (Y): 3.093 -0.080 -3.385 1.566 1.227 1.957 RESID 21 (A): -4.792 -0.306 -3.059 -0.191 0.936 0.618 RESID 22 (E): -3.884 0.115 -1.762 -0.422 1.165 -1.630 RESID 23 (L): -0.087 -0.091 -4.470 0.157 1.028 -0.754 RESID 24 (R): -1.279 -0.241 -3.069 -0.752 -0.147 0.021 RESID 25 (D): -0.832 -0.023 -1.894 -0.399 -0.979 0.242 RESID 26 (T): 1.942 -0.186 -3.687 1.425 -1.293 -0.619 RESID 27 (I): 2.978 -0.283 -1.640 1.210 -0.529 0.158 RESID 28 (N): -0.659 -0.129 -2.217 0.264 -0.422 -0.444 RESID 29 (T): -3.465 0.047 -2.948 0.104 2.185 -0.518 RESID 30 (S): -1.127 -0.337 -0.661 0.732 -0.370 0.598 RESID 31 (C): 1.859 0.159 -1.468 -1.561 -1.019 0.273 RESID 32 (D): -2.486 -0.118 -3.758 -0.869 -1.842 0.209 RESID 33 (I): 3.288 0.139 -1.197 0.551 0.035 -0.138 RESID 34 (E): 1.807 0.362 -1.942 0.508 1.051 0.374 RESID 35 (L): 3.747 -0.314 -2.531 -0.418 -0.216 -0.028 RESID 36 (L): 2.452 -0.103 -2.588 0.687 1.764 0.170 RESID 37 (A): -1.695 0.216 -1.809 0.002 -0.091 -0.278 RESID 38 (A): 1.092 0.244 -0.264 -0.145 -0.066 -0.615 RESID 39 (C): 1.650 -0.166 -3.256 0.433 0.174 0.688 RESID 40 (R): 0.470 0.033 -2.571 0.438 -0.105 -0.235 RESID 41 (E): 0.770 0.018 -7.748 -0.198 0.260 -0.201 RESID 42 (E): 1.422 0.188 -5.693 -0.908 -1.261 -0.140 RESID 43 (F): -0.811 -0.030 -3.188 -0.802 0.478 0.033 RESID 44 (H): -1.777 0.017 -2.824 -0.953 -0.458 -0.486 RESID 45 (R): 1.106 -0.041 -1.969 0.034 0.003 -0.070 RESID 46 (R): -2.974 -0.016 -2.706 -0.591 0.070 -0.366 RESID 47 (L): -0.488 0.124 ----- 1.263 -0.012 -0.414 RESID 48 (K): 0.249 0.168 -2.937 -0.774 0.268 0.012 RESID 49 (V): -0.154 0.123 -4.047 -1.960 1.042 -0.911 RESID 50 (Y): 3.264 0.025 ----- -3.095 0.282 -0.075 RESID 51 (H): 1.365 -0.113 -2.140 -1.338 -0.060 -0.123 RESID 52 (A): 2.863 -0.170 -2.527 0.706 -0.907 0.024 RESID 53 (W): 2.847 -0.033 -3.499 -0.723 -0.665 -0.787 RESID 54 (K): 2.470 -0.530 ----- 0.439 -1.555 0.213 RESID 55 (S): -6.830 -0.473 3.127 0.825 -1.740 -0.872 RESID 56 (K): 0.702 -0.301 0.358 -0.041 -0.624 -0.081 RESID 57 (N): -2.258 -0.279 0.420 0.383 0.322 -0.592 RESID 58 (K): 2.181 -0.059 -0.625 -0.159 0.464 -0.003 RESID 59 (K): 4.526 -0.375 -2.438 1.280 -2.208 0.734 DATA CS_STAT_INFO N RMS: 2.463 ppm Count: 50 Average Difference: -0.260 +/- 2.475 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 50 Average Difference: 0.094 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 2.912 ppm Count: 47 Average Difference: 2.375 +/- 1.704 ppm DATA CS_STAT_INFO CA RMS: 1.019 ppm Count: 50 Average Difference: 0.061 +/- 1.028 ppm DATA CS_STAT_INFO CB RMS: 1.114 ppm Count: 50 Average Difference: 0.277 +/- 1.090 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 50 Average Difference: 0.067 +/- 0.566 ppm