For BMRB entry 17629: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.410 125.410 124.251 1.159 RESID 2 (K): HA 4.118 4.118 4.595 -0.477 RESID 2 (K): C 176.439 176.439 176.268 0.171 RESID 2 (K): CA 51.573 51.573 50.876 0.697 RESID 2 (K): CB 20.200 20.200 20.639 -0.439 RESID 2 (K): H 8.079 8.079 7.874 0.205 RESID 3 (F): N 123.092 123.092 125.407 -2.315 RESID 3 (F): HA 4.421 4.421 5.069 -0.648 RESID 3 (F): C 175.856 175.856 174.889 0.967 RESID 3 (F): CA 61.665 61.665 61.071 0.594 RESID 3 (F): CB 38.611 38.611 39.298 -0.687 RESID 3 (F): H 8.251 8.251 8.833 -0.582 RESID 4 (I): N 125.149 125.149 118.487 6.662 RESID 4 (I): HA 4.215 4.215 4.505 -0.290 RESID 4 (I): C 175.190 175.190 172.902 2.288 RESID 4 (I): CA 62.779 62.779 61.543 1.236 RESID 4 (I): CB 33.532 33.532 35.657 -2.126 RESID 4 (I): H 7.775 7.775 8.831 -1.056 RESID 5 (P): N 121.258 121.258 118.754 2.504 RESID 5 (P): HA 3.759 3.759 4.987 -1.228 RESID 5 (P): C 174.455 174.455 173.539 0.916 RESID 5 (P): CA 53.340 53.340 49.474 3.866 RESID 5 (P): CB 37.870 37.870 42.770 -4.901 RESID 5 (P): H 8.238 8.238 8.427 -0.189 RESID 6 (S): N 118.930 118.930 126.843 -7.913 RESID 6 (S): HA 4.439 4.439 4.769 -0.331 RESID 6 (S): C 174.756 174.756 176.163 -1.407 RESID 6 (S): CA 55.269 55.269 54.627 0.642 RESID 6 (S): CB 31.970 31.970 28.305 3.665 RESID 6 (S): H 9.042 9.042 8.657 0.385 RESID 7 (R): N 124.908 124.908 125.186 -0.278 RESID 7 (R): HA 4.998 4.998 3.846 1.152 RESID 7 (R): C 175.313 175.313 175.626 -0.313 RESID 7 (R): CA 56.469 56.469 58.309 -1.840 RESID 7 (R): CB 32.540 32.540 29.914 2.626 RESID 7 (R): H 7.601 7.601 8.637 -1.036 RESID 8 (A): N 126.210 126.210 115.521 10.689 RESID 8 (A): HA 4.990 4.990 4.287 0.703 RESID 8 (A): C 173.314 173.314 176.157 -2.843 RESID 8 (A): CA 50.770 50.770 49.283 1.487 RESID 8 (A): CB 23.215 23.215 21.481 1.734 RESID 8 (A): H 9.198 9.198 7.148 2.050 RESID 9 (A): N 117.480 117.480 119.634 -2.154 RESID 9 (A): HA 3.604 3.604 4.530 -0.926 RESID 9 (A): C 174.805 174.805 175.074 -0.269 RESID 9 (A): CA 57.825 57.825 62.553 -4.728 RESID 9 (A): CB 35.157 35.157 32.370 2.787 RESID 9 (A): H 8.571 8.571 8.071 0.500 RESID 10 (P): N 127.491 127.491 126.220 1.271 RESID 10 (P): HA 4.469 4.469 4.867 -0.398 RESID 10 (P): C 178.703 178.703 175.289 3.414 RESID 10 (P): CA 51.821 51.821 50.879 0.942 RESID 10 (P): CB 20.197 20.197 23.604 -3.407 RESID 10 (P): H 9.208 9.208 8.701 0.507 RESID 11 (K): N 127.224 127.224 125.624 1.600 RESID 11 (K): HA 4.547 4.547 4.463 0.084 RESID 11 (K): C 175.084 175.084 173.798 1.286 RESID 11 (K): CA 55.345 55.345 49.674 5.671 RESID 11 (K): CB 43.437 43.437 43.689 -0.252 RESID 11 (K): H 8.270 8.270 7.929 0.341 RESID 12 (P): HA 3.755 3.755 4.588 -0.833 RESID 12 (P): C 173.503 173.503 174.485 -0.982 RESID 12 (P): CB 42.787 42.787 39.736 3.051 RESID 13 (P): N 117.819 117.819 121.268 -3.449 RESID 13 (P): HA 4.318 4.318 4.507 -0.189 RESID 13 (P): C 175.940 175.940 175.675 0.265 RESID 13 (P): CA 54.569 54.569 53.341 1.228 RESID 13 (P): CB 41.489 41.489 42.164 -0.675 RESID 13 (P): H 8.361 8.361 8.646 -0.285 RESID 14 (S): N 122.300 122.300 120.036 2.264 RESID 14 (S): HA 4.361 4.361 4.653 -0.292 RESID 14 (S): C 172.522 172.522 175.066 -2.544 RESID 14 (S): CA 56.389 56.389 57.403 -1.014 RESID 14 (S): CB 42.864 42.864 40.406 2.458 RESID 14 (S): H 8.138 8.138 7.605 0.533 RESID 15 (E): N 128.991 128.991 119.090 9.901 RESID 15 (E): HA 4.687 4.687 4.421 0.266 RESID 15 (E): C 172.941 172.941 175.535 -2.594 RESID 15 (E): CA 51.415 51.415 57.109 -5.694 RESID 15 (E): CB 30.190 30.190 29.315 0.875 RESID 15 (E): H 8.234 8.234 8.572 -0.338 RESID 16 (A): HA 4.301 4.301 4.309 -0.008 RESID 16 (A): C 177.175 177.175 176.020 1.155 RESID 16 (A): CA 62.599 62.599 62.604 -0.005 RESID 16 (A): CB 34.485 34.485 32.362 2.123 RESID 16 (A): H 8.263 8.263 7.897 0.366 RESID 17 (E): N 119.882 119.882 120.186 -0.304 RESID 17 (E): HA 4.379 4.379 4.674 -0.295 RESID 17 (E): C 175.065 175.065 175.310 -0.245 RESID 17 (E): CA 55.581 55.581 55.508 0.073 RESID 17 (E): CB 31.777 31.777 31.948 -0.171 RESID 17 (E): H 8.952 8.952 7.546 1.406 RESID 18 (N): N 114.565 114.565 120.484 -5.919 RESID 18 (N): HA 4.870 4.870 5.097 -0.227 RESID 18 (N): C 175.256 175.256 174.446 0.810 RESID 18 (N): CA 51.950 51.950 52.169 -0.219 RESID 18 (N): CB 43.446 43.446 41.522 1.924 RESID 18 (N): H 7.177 7.177 9.051 -1.874 RESID 19 (D): N 120.622 120.622 120.977 -0.355 RESID 19 (D): HA 4.512 4.512 4.940 -0.428 RESID 19 (D): C 175.848 175.848 175.573 0.275 RESID 19 (D): CA 56.450 56.450 54.210 2.240 RESID 19 (D): CB 40.659 40.659 41.773 -1.114 RESID 19 (D): H 8.753 8.753 8.433 0.320 RESID 20 (N): N 115.197 115.197 120.120 -4.923 RESID 20 (N): HA 4.765 4.765 5.147 -0.382 RESID 20 (N): C 174.017 174.017 173.623 0.394 RESID 20 (N): CB 37.418 37.418 43.016 -5.598 RESID 20 (N): H 8.124 8.124 9.294 -1.170 RESID 21 (E): N 119.591 119.591 122.785 -3.194 RESID 21 (E): HA 4.849 4.849 4.678 0.171 RESID 21 (E): C 174.638 174.638 174.600 0.038 RESID 21 (E): CA 54.545 54.545 54.959 -0.414 RESID 21 (E): CB 31.708 31.708 31.549 0.160 RESID 21 (E): H 7.453 7.453 8.328 -0.875 RESID 22 (L): N 126.694 126.694 126.590 0.104 RESID 22 (L): HA 4.355 4.355 3.912 0.443 RESID 22 (L): C 173.258 173.258 178.045 -4.787 RESID 22 (L): CA 53.448 53.448 56.419 -2.971 RESID 22 (L): CB 44.350 44.350 41.592 2.758 RESID 22 (L): H 8.765 8.765 8.845 -0.080 RESID 23 (R): N 123.640 123.640 127.836 -4.196 RESID 23 (R): HA 4.176 4.176 3.847 0.329 RESID 23 (R): C 176.038 176.038 175.601 0.437 RESID 23 (R): CA 57.119 57.119 55.741 1.378 RESID 23 (R): H 8.023 8.023 8.963 -0.940 RESID 24 (L): N 122.047 122.047 122.375 -0.328 RESID 24 (L): HA 4.926 4.926 4.497 0.429 RESID 24 (L): C 176.320 176.320 176.015 0.305 RESID 24 (L): CA 53.589 53.589 54.780 -1.191 RESID 24 (L): CB 45.841 45.841 43.182 2.659 RESID 24 (L): H 8.686 8.686 8.202 0.484 RESID 25 (A): N 127.826 127.826 123.244 4.582 RESID 25 (A): HA 5.050 5.050 4.654 0.396 RESID 25 (A): C 176.497 176.497 176.744 -0.247 RESID 25 (A): CA 49.736 49.736 50.530 -0.794 RESID 25 (A): CB 20.767 20.767 19.761 1.006 RESID 25 (A): H 8.747 8.747 8.238 0.509 RESID 26 (E): N 121.396 121.396 119.099 2.297 RESID 26 (E): HA 3.191 3.191 4.881 -1.690 RESID 26 (E): C 177.095 177.095 174.115 2.980 RESID 26 (E): CA 58.455 58.455 53.800 4.655 RESID 26 (E): CB 29.440 29.440 33.137 -3.697 RESID 26 (E): H 8.756 8.756 8.798 -0.042 RESID 27 (G): N 115.237 115.237 109.154 6.083 RESID 27 (G): C 174.571 174.571 174.541 0.030 RESID 27 (G): CA 44.776 44.776 43.014 1.762 RESID 27 (G): H 8.878 8.878 8.463 0.415 RESID 28 (D): N 122.805 122.805 125.847 -3.042 RESID 28 (D): HA 4.482 4.482 4.656 -0.174 RESID 28 (D): C 174.781 174.781 177.010 -2.229 RESID 28 (D): CA 55.493 55.493 52.954 2.539 RESID 28 (D): CB 41.734 41.734 37.901 3.833 RESID 28 (D): H 8.655 8.655 9.014 -0.359 RESID 29 (I): N 120.912 120.912 129.118 -8.206 RESID 29 (I): HA 4.909 4.909 3.972 0.937 RESID 29 (I): C 176.392 176.392 175.336 1.056 RESID 29 (I): CA 58.935 58.935 65.294 -6.359 RESID 29 (I): CB 37.610 37.610 39.069 -1.459 RESID 29 (I): H 8.484 8.484 8.676 -0.192 RESID 30 (V): N 118.766 118.766 113.163 5.603 RESID 30 (V): HA 4.844 4.844 4.339 0.505 RESID 30 (V): C 173.455 173.455 173.053 0.402 RESID 30 (V): CA 58.135 58.135 60.727 -2.592 RESID 30 (V): CB 35.470 35.470 32.577 2.893 RESID 30 (V): H 8.840 8.840 7.479 1.361 RESID 31 (F): N 118.993 118.993 122.793 -3.800 RESID 31 (F): HA 4.966 4.966 4.579 0.387 RESID 31 (F): C 175.600 175.600 174.832 0.768 RESID 31 (F): CA 56.697 56.697 57.818 -1.121 RESID 31 (F): CB 41.170 41.170 39.881 1.289 RESID 31 (F): H 8.961 8.961 8.686 0.275 RESID 32 (I): N 124.714 124.714 126.290 -1.576 RESID 32 (I): HA 4.370 4.370 4.481 -0.111 RESID 32 (I): C 175.776 175.776 175.717 0.059 RESID 32 (I): CA 58.549 58.549 60.446 -1.897 RESID 32 (I): CB 36.035 36.035 41.680 -5.645 RESID 32 (I): H 9.043 9.043 8.248 0.795 RESID 33 (S): N 124.251 124.251 115.173 9.078 RESID 33 (S): HA 4.630 4.630 4.170 0.460 RESID 33 (S): C 175.353 175.353 174.498 0.855 RESID 33 (S): CA 59.396 59.396 58.483 0.913 RESID 33 (S): H 9.128 9.128 8.061 1.067 RESID 34 (Y): N 114.956 114.956 116.862 -1.906 RESID 34 (Y): HA 4.848 4.848 4.280 0.568 RESID 34 (Y): C 172.582 172.582 175.889 -3.307 RESID 34 (Y): CA 57.122 57.122 59.152 -2.030 RESID 34 (Y): CB 40.260 40.260 36.672 3.588 RESID 34 (Y): H 7.457 7.457 8.740 -1.283 RESID 35 (K): N 122.237 122.237 115.338 6.899 RESID 35 (K): HA 4.599 4.599 3.659 0.940 RESID 35 (K): C 175.174 175.174 174.652 0.522 RESID 35 (K): CA 55.747 55.747 56.241 -0.494 RESID 35 (K): H 8.697 8.697 8.552 0.145 RESID 36 (H): N 127.413 127.413 117.281 10.132 RESID 36 (H): HA 4.652 4.652 4.821 -0.169 RESID 36 (H): C 175.918 175.918 173.784 2.134 RESID 36 (H): CA 58.334 58.334 54.644 3.691 RESID 36 (H): CB 32.782 32.782 31.988 0.794 RESID 36 (H): H 8.122 8.122 7.728 0.394 RESID 37 (G): N 105.500 105.500 109.031 -3.531 RESID 37 (G): C 174.073 174.073 174.086 -0.013 RESID 37 (G): CA 43.784 43.784 44.010 -0.226 RESID 37 (G): H 8.000 8.000 9.239 -1.239 RESID 38 (Q): N 114.228 114.228 123.974 -9.746 RESID 38 (Q): HA 4.091 4.091 4.706 -0.615 RESID 38 (Q): C 175.546 175.546 174.729 0.817 RESID 38 (Q): CA 56.938 56.938 55.745 1.193 RESID 38 (Q): CB 27.560 27.560 27.137 0.423 RESID 38 (Q): H 9.025 9.025 7.900 1.125 RESID 39 (G): N 104.000 104.000 116.126 -12.126 RESID 39 (G): C 174.892 174.892 172.756 2.136 RESID 39 (G): CA 45.610 45.610 42.734 2.876 RESID 39 (G): H 8.664 8.664 8.937 -0.273 RESID 40 (W): N 120.355 120.355 120.477 -0.122 RESID 40 (W): HA 5.251 5.251 5.461 -0.210 RESID 40 (W): C 175.702 175.702 176.036 -0.334 RESID 40 (W): CA 56.599 56.599 54.714 1.885 RESID 40 (W): CB 33.358 33.358 33.065 0.293 RESID 40 (W): H 7.938 7.938 8.274 -0.336 RESID 41 (L): N 121.736 121.736 121.610 0.126 RESID 41 (L): HA 4.967 4.967 4.173 0.794 RESID 41 (L): C 174.893 174.893 177.705 -2.812 RESID 41 (L): CA 52.939 52.939 54.504 -1.565 RESID 41 (L): CB 44.656 44.656 43.441 1.215 RESID 41 (L): H 9.626 9.626 8.652 0.974 RESID 42 (V): N 120.248 120.248 118.253 1.995 RESID 42 (V): HA 4.108 4.108 3.840 0.268 RESID 42 (V): C 173.905 173.905 177.546 -3.641 RESID 42 (V): CA 63.299 63.299 64.670 -1.371 RESID 42 (V): CB 31.762 31.762 31.799 -0.037 RESID 42 (V): H 8.593 8.593 8.585 0.008 RESID 43 (A): N 130.238 130.238 120.636 9.602 RESID 43 (A): HA 5.489 5.489 4.125 1.363 RESID 43 (A): C 174.736 174.736 178.343 -3.607 RESID 43 (A): CA 49.698 49.698 53.393 -3.695 RESID 43 (A): CB 25.126 25.126 19.325 5.801 RESID 43 (A): H 9.080 9.080 7.967 1.113 RESID 44 (E): N 118.066 118.066 119.130 -1.064 RESID 44 (E): HA 5.370 5.370 4.106 1.264 RESID 44 (E): C 176.343 176.343 176.359 -0.016 RESID 44 (E): CA 53.914 53.914 57.109 -3.195 RESID 44 (E): H 9.055 9.055 7.774 1.281 RESID 45 (N): N 118.721 118.721 117.476 1.245 RESID 45 (N): HA 4.820 4.820 4.757 0.063 RESID 45 (N): C 175.581 175.581 174.928 0.653 RESID 45 (N): CA 52.001 52.001 52.855 -0.854 RESID 45 (N): CB 37.767 37.767 38.734 -0.967 RESID 45 (N): H 8.342 8.342 8.132 0.210 RESID 46 (E): N 120.491 120.491 122.321 -1.830 RESID 46 (E): HA 3.950 3.950 4.553 -0.603 RESID 46 (E): C 177.658 177.658 174.874 2.784 RESID 46 (E): CA 60.138 60.138 55.648 4.490 RESID 46 (E): CB 29.508 29.508 30.981 -1.473 RESID 46 (E): H 8.521 8.521 7.876 0.645 RESID 47 (S): N 109.172 109.172 122.476 -13.304 RESID 47 (S): HA 4.376 4.376 5.076 -0.700 RESID 47 (S): C 175.760 175.760 173.717 2.043 RESID 47 (S): CA 58.349 58.349 57.010 1.339 RESID 47 (S): CB 63.906 63.906 66.687 -2.781 RESID 47 (S): H 8.029 8.029 8.583 -0.554 RESID 48 (G): N 112.365 112.365 109.696 2.669 RESID 48 (G): C 174.289 174.289 171.853 2.436 RESID 48 (G): CA 45.946 45.946 45.511 0.435 RESID 48 (G): H 8.002 8.002 8.828 -0.826 RESID 49 (S): N 116.280 116.280 115.328 0.952 RESID 49 (S): HA 4.387 4.387 5.119 -0.732 RESID 49 (S): C 174.474 174.474 174.505 -0.031 RESID 49 (S): CA 58.778 58.778 57.589 1.189 RESID 49 (S): CB 64.138 64.138 64.930 -0.792 RESID 49 (S): H 8.529 8.529 8.049 0.480 RESID 50 (K): N 122.336 122.336 115.834 6.502 RESID 50 (K): HA 4.677 4.677 5.246 -0.569 RESID 50 (K): C 173.788 173.788 173.970 -0.182 RESID 50 (K): CA 55.921 55.921 52.111 3.809 RESID 50 (K): CB 36.662 36.662 35.647 1.015 RESID 50 (K): H 7.879 7.879 9.405 -1.526 RESID 51 (T): HA 5.465 5.465 4.063 1.402 RESID 51 (T): C 173.478 173.478 174.156 -0.678 RESID 51 (T): CA 59.703 59.703 61.467 -1.764 RESID 51 (T): CB 71.505 71.505 69.045 2.460 RESID 52 (G): N 110.609 110.609 111.535 -0.926 RESID 52 (G): C 170.386 170.386 175.717 -5.331 RESID 52 (G): CA 45.377 45.377 46.939 -1.562 RESID 52 (G): H 9.039 9.039 8.542 0.497 RESID 53 (L): N 120.239 120.239 118.883 1.356 RESID 53 (L): HA 5.199 5.199 4.321 0.878 RESID 53 (L): C 177.929 177.929 176.704 1.225 RESID 53 (L): CA 54.618 54.618 56.271 -1.653 RESID 53 (L): CB 44.044 44.044 41.274 2.770 RESID 53 (L): H 9.169 9.169 8.388 0.781 RESID 54 (V): N 111.925 111.925 116.513 -4.588 RESID 54 (V): HA 4.840 4.840 4.464 0.376 RESID 54 (V): C 172.319 172.319 174.675 -2.356 RESID 54 (V): CA 57.190 57.190 61.071 -3.881 RESID 54 (V): CB 34.202 34.202 33.550 0.652 RESID 54 (V): H 9.191 9.191 7.658 1.533 RESID 55 (P): HA 4.113 4.113 5.346 -1.233 RESID 55 (P): C 178.107 178.107 176.218 1.889 RESID 55 (P): CA 61.036 61.036 60.199 0.837 RESID 55 (P): CB 31.430 31.430 34.965 -3.535 RESID 56 (E): N 126.923 126.923 120.162 6.761 RESID 56 (E): HA 3.756 3.756 4.666 -0.910 RESID 56 (E): C 177.586 177.586 176.291 1.295 RESID 56 (E): CA 59.052 59.052 54.815 4.237 RESID 56 (E): CB 30.213 30.213 31.319 -1.105 RESID 56 (E): H 8.503 8.503 8.666 -0.163 RESID 57 (E): N 113.138 113.138 128.440 -15.302 RESID 57 (E): HA 4.335 4.335 4.299 0.036 RESID 57 (E): C 175.950 175.950 177.170 -1.220 RESID 57 (E): CA 57.634 57.634 58.045 -0.411 RESID 57 (E): CB 29.815 29.815 29.447 0.368 RESID 57 (E): H 8.743 8.743 8.956 -0.213 RESID 58 (F): N 116.994 116.994 124.848 -7.854 RESID 58 (F): HA 4.787 4.787 4.598 0.189 RESID 58 (F): C 174.773 174.773 174.867 -0.094 RESID 58 (F): CB 38.671 38.671 40.015 -1.344 RESID 58 (F): H 8.002 8.002 7.916 0.086 RESID 59 (V): N 110.037 110.037 122.681 -12.644 RESID 59 (V): HA 5.410 5.410 4.482 0.928 RESID 59 (V): C 173.781 173.781 174.267 -0.486 RESID 59 (V): CA 57.922 57.922 59.623 -1.701 RESID 59 (V): CB 35.172 35.172 34.559 0.613 RESID 59 (V): H 7.328 7.328 8.255 -0.927 RESID 60 (S): HA 4.711 4.711 4.358 0.353 RESID 60 (S): C 174.901 174.901 174.377 0.524 RESID 60 (S): CA 55.416 55.416 59.765 -4.349 RESID 60 (S): CB 64.846 64.846 63.816 1.030 RESID 61 (Y): N 126.709 126.709 117.048 9.661 RESID 61 (Y): HA 4.574 4.574 4.612 -0.038 RESID 61 (Y): C 176.232 176.232 174.393 1.839 RESID 61 (Y): CA 59.240 59.240 58.023 1.217 RESID 61 (Y): CB 37.986 37.986 38.927 -0.941 RESID 61 (Y): H 8.560 8.560 8.191 0.369 RESID 62 (I): N 122.059 122.059 120.127 1.932 RESID 62 (I): HA 4.243 4.243 4.662 -0.419 RESID 62 (I): C 175.812 175.812 174.963 0.849 RESID 62 (I): CA 60.630 60.630 60.738 -0.108 RESID 62 (I): CB 39.160 39.160 39.852 -0.692 RESID 62 (I): H 8.303 8.303 7.602 0.701 N HA C CA CB H RESID 3 (F): -2.315 -0.648 0.967 0.594 -0.687 -0.582 RESID 4 (I): 6.662 -0.290 2.288 1.236 -2.126 -1.056 RESID 5 (P): 2.504 -1.228 0.916 3.866 -4.901 -0.189 RESID 6 (S): -7.913 -0.331 -1.407 0.642 3.665 0.385 RESID 7 (R): -0.278 1.152 -0.313 -1.840 2.626 -1.036 RESID 8 (A): 10.689 0.703 -2.843 1.487 1.734 2.050 RESID 9 (A): -2.154 -0.926 -0.269 -4.728 2.787 0.500 RESID 10 (P): 1.271 -0.398 3.414 0.942 -3.407 0.507 RESID 11 (K): 1.600 0.084 1.286 5.671 -0.252 0.341 RESID 12 (P): ----- -0.833 -0.982 ----- 3.051 ----- RESID 13 (P): -3.449 -0.189 0.265 1.228 -0.675 -0.285 RESID 14 (S): 2.264 -0.292 -2.544 -1.014 2.458 0.533 RESID 15 (E): 9.901 0.266 -2.594 -5.694 0.875 -0.338 RESID 16 (A): ----- -0.008 1.155 -0.005 2.123 0.366 RESID 17 (E): -0.304 -0.295 -0.245 0.073 -0.171 1.406 RESID 18 (N): -5.919 -0.227 0.810 -0.219 1.924 -1.874 RESID 19 (D): -0.355 -0.428 0.275 2.240 -1.114 0.320 RESID 20 (N): -4.923 -0.382 0.394 ----- -5.598 -1.170 RESID 21 (E): -3.194 0.171 0.038 -0.414 0.160 -0.875 RESID 22 (L): 0.104 0.443 -4.787 -2.971 2.758 -0.080 RESID 23 (R): -4.196 0.329 0.437 1.378 ----- -0.940 RESID 24 (L): -0.328 0.429 0.305 -1.191 2.659 0.484 RESID 25 (A): 4.582 0.396 -0.247 -0.794 1.006 0.509 RESID 26 (E): 2.297 -1.690 2.980 4.655 -3.697 -0.042 RESID 27 (G): 6.083 ----- 0.030 1.762 ----- 0.415 RESID 28 (D): -3.042 -0.174 -2.229 2.539 3.833 -0.359 RESID 29 (I): -8.206 0.937 1.056 -6.359 -1.459 -0.192 RESID 30 (V): 5.603 0.505 0.402 -2.592 2.893 1.361 RESID 31 (F): -3.800 0.387 0.768 -1.121 1.289 0.275 RESID 32 (I): -1.576 -0.111 0.059 -1.897 -5.645 0.795 RESID 33 (S): 9.078 0.460 0.855 0.913 ----- 1.067 RESID 34 (Y): -1.906 0.568 -3.307 -2.030 3.588 -1.283 RESID 35 (K): 6.899 0.940 0.522 -0.494 ----- 0.145 RESID 36 (H): 10.132 -0.169 2.134 3.691 0.794 0.394 RESID 37 (G): -3.531 ----- -0.013 -0.226 ----- -1.239 RESID 38 (Q): -9.746 -0.615 0.817 1.193 0.423 1.125 RESID 39 (G): -12.126 ----- 2.136 2.876 ----- -0.273 RESID 40 (W): -0.122 -0.210 -0.334 1.885 0.293 -0.336 RESID 41 (L): 0.126 0.794 -2.812 -1.565 1.215 0.974 RESID 42 (V): 1.995 0.268 -3.641 -1.371 -0.037 0.008 RESID 43 (A): 9.602 1.363 -3.607 -3.695 5.801 1.113 RESID 44 (E): -1.064 1.264 -0.016 -3.195 ----- 1.281 RESID 45 (N): 1.245 0.063 0.653 -0.854 -0.967 0.210 RESID 46 (E): -1.830 -0.603 2.784 4.490 -1.473 0.645 RESID 47 (S): -13.304 -0.700 2.043 1.339 -2.781 -0.554 RESID 48 (G): 2.669 ----- 2.436 0.435 ----- -0.826 RESID 49 (S): 0.952 -0.732 -0.031 1.189 -0.792 0.480 RESID 50 (K): 6.502 -0.569 -0.182 3.809 1.015 -1.526 RESID 51 (T): ----- 1.402 -0.678 -1.764 2.460 ----- RESID 52 (G): -0.926 ----- -5.331 -1.562 ----- 0.497 RESID 53 (L): 1.356 0.878 1.225 -1.653 2.770 0.781 RESID 54 (V): -4.588 0.376 -2.356 -3.881 0.652 1.533 RESID 55 (P): ----- -1.233 1.889 0.837 -3.535 ----- RESID 56 (E): 6.761 -0.910 1.295 4.237 -1.105 -0.163 RESID 57 (E): -15.302 0.036 -1.220 -0.411 0.368 -0.213 RESID 58 (F): -7.854 0.189 -0.094 ----- -1.344 0.086 RESID 59 (V): -12.644 0.928 -0.486 -1.701 0.613 -0.927 RESID 60 (S): ----- 0.353 0.524 -4.349 1.030 ----- RESID 61 (Y): 9.661 -0.038 1.839 1.217 -0.941 0.369 RESID 62 (I): 1.932 -0.419 0.849 -0.108 -0.692 0.701 DATA CS_STAT_INFO N RMS: 6.089 ppm Count: 56 Average Difference: 0.237 +/- 6.140 ppm DATA CS_STAT_INFO HA RMS: 0.643 ppm Count: 79 Average Difference: 0.052 +/- 0.645 ppm DATA CS_STAT_INFO C RMS: 1.845 ppm Count: 61 Average Difference: 0.042 +/- 1.860 ppm DATA CS_STAT_INFO CA RMS: 2.558 ppm Count: 58 Average Difference: 0.044 +/- 2.580 ppm DATA CS_STAT_INFO CB RMS: 2.447 ppm Count: 52 Average Difference: -0.251 +/- 2.458 ppm DATA CS_STAT_INFO HN RMS: 0.832 ppm Count: 65 Average Difference: -0.128 +/- 0.828 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.410 125.410 124.297 1.113 RESID 2 (K): HA 4.118 4.118 4.553 -0.435 RESID 2 (K): C 176.439 176.439 176.270 0.169 RESID 2 (K): CA 51.573 51.573 50.975 0.598 RESID 2 (K): CB 20.200 20.200 21.030 -0.830 RESID 2 (K): H 8.079 8.079 7.897 0.182 RESID 3 (F): N 123.092 123.092 123.973 -0.881 RESID 3 (F): HA 4.421 4.421 5.295 -0.874 RESID 3 (F): C 175.856 175.856 174.725 1.131 RESID 3 (F): CA 61.665 61.665 60.184 1.482 RESID 3 (F): CB 38.611 38.611 40.145 -1.534 RESID 3 (F): H 8.251 8.251 8.681 -0.430 RESID 4 (I): N 125.149 125.149 118.031 7.118 RESID 4 (I): HA 4.215 4.215 4.644 -0.429 RESID 4 (I): C 175.190 175.190 172.820 2.370 RESID 4 (I): CA 62.779 62.779 61.467 1.312 RESID 4 (I): CB 33.532 33.532 35.600 -2.068 RESID 4 (I): H 7.775 7.775 8.905 -1.130 RESID 5 (P): N 121.258 121.258 118.894 2.364 RESID 5 (P): HA 3.759 3.759 5.083 -1.324 RESID 5 (P): C 174.455 174.455 173.309 1.146 RESID 5 (P): CA 53.340 53.340 49.731 3.609 RESID 5 (P): CB 37.870 37.870 42.302 -4.432 RESID 5 (P): H 8.238 8.238 8.679 -0.441 RESID 6 (S): N 118.930 118.930 126.310 -7.380 RESID 6 (S): HA 4.439 4.439 4.732 -0.293 RESID 6 (S): C 174.756 174.756 175.848 -1.092 RESID 6 (S): CA 55.269 55.269 54.861 0.408 RESID 6 (S): CB 31.970 31.970 28.823 3.147 RESID 6 (S): H 9.042 9.042 8.733 0.309 RESID 7 (R): N 124.908 124.908 124.049 0.859 RESID 7 (R): HA 4.998 4.998 3.975 1.023 RESID 7 (R): C 175.313 175.313 175.835 -0.522 RESID 7 (R): CA 56.469 56.469 57.794 -1.325 RESID 7 (R): CB 32.540 32.540 29.982 2.558 RESID 7 (R): H 7.601 7.601 8.345 -0.744 RESID 8 (A): N 126.210 126.210 117.900 8.310 RESID 8 (A): HA 4.990 4.990 4.240 0.750 RESID 8 (A): C 173.314 173.314 175.687 -2.373 RESID 8 (A): CA 50.770 50.770 49.530 1.240 RESID 8 (A): CB 23.215 23.215 21.122 2.093 RESID 8 (A): H 9.198 9.198 7.073 2.125 RESID 9 (A): N 117.480 117.480 120.146 -2.666 RESID 9 (A): HA 3.604 3.604 4.359 -0.755 RESID 9 (A): C 174.805 174.805 175.034 -0.229 RESID 9 (A): CA 57.825 57.825 62.870 -5.045 RESID 9 (A): CB 35.157 35.157 31.904 3.252 RESID 9 (A): H 8.571 8.571 8.111 0.460 RESID 10 (P): N 127.491 127.491 126.151 1.340 RESID 10 (P): HA 4.469 4.469 4.920 -0.451 RESID 10 (P): C 178.703 178.703 175.338 3.365 RESID 10 (P): CA 51.821 51.821 50.684 1.137 RESID 10 (P): CB 20.197 20.197 23.625 -3.428 RESID 10 (P): H 9.208 9.208 8.534 0.674 RESID 11 (K): N 127.224 127.224 125.519 1.705 RESID 11 (K): HA 4.547 4.547 4.436 0.111 RESID 11 (K): C 175.084 175.084 173.803 1.281 RESID 11 (K): CA 55.345 55.345 49.598 5.747 RESID 11 (K): CB 43.437 43.437 43.756 -0.319 RESID 11 (K): H 8.270 8.270 7.966 0.304 RESID 12 (P): HA 3.755 3.755 4.674 -0.919 RESID 12 (P): C 173.503 173.503 174.424 -0.921 RESID 12 (P): CB 42.787 42.787 39.762 3.025 RESID 13 (P): N 117.819 117.819 120.210 -2.391 RESID 13 (P): HA 4.318 4.318 4.537 -0.219 RESID 13 (P): C 175.940 175.940 175.588 0.352 RESID 13 (P): CA 54.569 54.569 53.296 1.273 RESID 13 (P): CB 41.489 41.489 42.578 -1.089 RESID 13 (P): H 8.361 8.361 9.177 -0.816 RESID 14 (S): N 122.300 122.300 120.003 2.297 RESID 14 (S): HA 4.361 4.361 4.670 -0.309 RESID 14 (S): C 172.522 172.522 175.093 -2.571 RESID 14 (S): CA 56.389 56.389 57.303 -0.914 RESID 14 (S): CB 42.864 42.864 40.653 2.212 RESID 14 (S): H 8.138 8.138 7.647 0.491 RESID 15 (E): N 128.991 128.991 119.261 9.730 RESID 15 (E): HA 4.687 4.687 4.417 0.270 RESID 15 (E): C 172.941 172.941 175.543 -2.602 RESID 15 (E): CA 51.415 51.415 57.152 -5.737 RESID 15 (E): CB 30.190 30.190 29.197 0.993 RESID 15 (E): H 8.234 8.234 8.572 -0.338 RESID 16 (A): HA 4.301 4.301 4.313 -0.012 RESID 16 (A): C 177.175 177.175 176.097 1.078 RESID 16 (A): CA 62.599 62.599 62.459 0.140 RESID 16 (A): CB 34.485 34.485 32.272 2.213 RESID 16 (A): H 8.263 8.263 7.881 0.382 RESID 17 (E): N 119.882 119.882 119.672 0.210 RESID 17 (E): HA 4.379 4.379 4.704 -0.325 RESID 17 (E): C 175.065 175.065 175.219 -0.154 RESID 17 (E): CA 55.581 55.581 55.561 0.020 RESID 17 (E): CB 31.777 31.777 32.002 -0.224 RESID 17 (E): H 8.952 8.952 7.537 1.415 RESID 18 (N): N 114.565 114.565 119.696 -5.131 RESID 18 (N): HA 4.870 4.870 5.102 -0.232 RESID 18 (N): C 175.256 175.256 174.095 1.161 RESID 18 (N): CA 51.950 51.950 51.063 0.887 RESID 18 (N): CB 43.446 43.446 41.427 2.019 RESID 18 (N): H 7.177 7.177 8.921 -1.744 RESID 19 (D): N 120.622 120.622 121.796 -1.174 RESID 19 (D): HA 4.512 4.512 4.910 -0.398 RESID 19 (D): C 175.848 175.848 175.453 0.395 RESID 19 (D): CA 56.450 56.450 53.782 2.668 RESID 19 (D): CB 40.659 40.659 41.882 -1.223 RESID 19 (D): H 8.753 8.753 8.413 0.340 RESID 20 (N): N 115.197 115.197 117.284 -2.087 RESID 20 (N): HA 4.765 4.765 5.128 -0.363 RESID 20 (N): C 174.017 174.017 173.695 0.322 RESID 20 (N): CB 37.418 37.418 43.358 -5.940 RESID 20 (N): H 8.124 8.124 8.772 -0.648 RESID 21 (E): N 119.591 119.591 124.095 -4.504 RESID 21 (E): HA 4.849 4.849 4.776 0.073 RESID 21 (E): C 174.638 174.638 174.677 -0.039 RESID 21 (E): CA 54.545 54.545 55.315 -0.770 RESID 21 (E): CB 31.708 31.708 32.080 -0.372 RESID 21 (E): H 7.453 7.453 8.767 -1.314 RESID 22 (L): N 126.694 126.694 126.469 0.225 RESID 22 (L): HA 4.355 4.355 3.922 0.433 RESID 22 (L): C 173.258 173.258 178.086 -4.828 RESID 22 (L): CA 53.448 53.448 56.483 -3.034 RESID 22 (L): CB 44.350 44.350 41.600 2.750 RESID 22 (L): H 8.765 8.765 8.791 -0.026 RESID 23 (R): N 123.640 123.640 127.959 -4.319 RESID 23 (R): HA 4.176 4.176 3.840 0.336 RESID 23 (R): C 176.038 176.038 175.722 0.316 RESID 23 (R): CA 57.119 57.119 55.749 1.370 RESID 23 (R): H 8.023 8.023 8.993 -0.970 RESID 24 (L): N 122.047 122.047 122.598 -0.551 RESID 24 (L): HA 4.926 4.926 4.421 0.505 RESID 24 (L): C 176.320 176.320 175.981 0.339 RESID 24 (L): CA 53.589 53.589 55.587 -1.998 RESID 24 (L): CB 45.841 45.841 42.844 2.997 RESID 24 (L): H 8.686 8.686 8.030 0.656 RESID 25 (A): N 127.826 127.826 123.361 4.465 RESID 25 (A): HA 5.050 5.050 4.709 0.341 RESID 25 (A): C 176.497 176.497 176.729 -0.232 RESID 25 (A): CA 49.736 49.736 50.603 -0.867 RESID 25 (A): CB 20.767 20.767 19.443 1.324 RESID 25 (A): H 8.747 8.747 8.431 0.316 RESID 26 (E): N 121.396 121.396 117.571 3.825 RESID 26 (E): HA 3.191 3.191 4.906 -1.715 RESID 26 (E): C 177.095 177.095 174.299 2.796 RESID 26 (E): CA 58.455 58.455 53.504 4.951 RESID 26 (E): CB 29.440 29.440 33.566 -4.126 RESID 26 (E): H 8.756 8.756 8.790 -0.034 RESID 27 (G): N 115.237 115.237 108.969 6.268 RESID 27 (G): C 174.571 174.571 174.807 -0.236 RESID 27 (G): CA 44.776 44.776 42.812 1.964 RESID 27 (G): H 8.878 8.878 8.487 0.391 RESID 28 (D): N 122.805 122.805 125.504 -2.699 RESID 28 (D): HA 4.482 4.482 4.666 -0.184 RESID 28 (D): C 174.781 174.781 176.822 -2.041 RESID 28 (D): CA 55.493 55.493 52.812 2.680 RESID 28 (D): CB 41.734 41.734 37.739 3.995 RESID 28 (D): H 8.655 8.655 8.831 -0.176 RESID 29 (I): N 120.912 120.912 128.229 -7.317 RESID 29 (I): HA 4.909 4.909 4.170 0.739 RESID 29 (I): C 176.392 176.392 175.473 0.919 RESID 29 (I): CA 58.935 58.935 64.783 -5.848 RESID 29 (I): CB 37.610 37.610 39.271 -1.661 RESID 29 (I): H 8.484 8.484 8.550 -0.066 RESID 30 (V): N 118.766 118.766 113.772 4.994 RESID 30 (V): HA 4.844 4.844 4.354 0.490 RESID 30 (V): C 173.455 173.455 173.345 0.110 RESID 30 (V): CA 58.135 58.135 60.766 -2.631 RESID 30 (V): CB 35.470 35.470 32.984 2.486 RESID 30 (V): H 8.840 8.840 7.436 1.404 RESID 31 (F): N 118.993 118.993 123.403 -4.410 RESID 31 (F): HA 4.966 4.966 4.508 0.458 RESID 31 (F): C 175.600 175.600 174.262 1.338 RESID 31 (F): CA 56.697 56.697 58.163 -1.466 RESID 31 (F): CB 41.170 41.170 40.045 1.125 RESID 31 (F): H 8.961 8.961 8.903 0.058 RESID 32 (I): N 124.714 124.714 125.992 -1.278 RESID 32 (I): HA 4.370 4.370 4.514 -0.144 RESID 32 (I): C 175.776 175.776 176.636 -0.860 RESID 32 (I): CA 58.549 58.549 60.605 -2.056 RESID 32 (I): CB 36.035 36.035 42.267 -6.232 RESID 32 (I): H 9.043 9.043 8.220 0.823 RESID 33 (S): N 124.251 124.251 115.275 8.976 RESID 33 (S): HA 4.630 4.630 4.142 0.488 RESID 33 (S): C 175.353 175.353 174.486 0.867 RESID 33 (S): CA 59.396 59.396 58.538 0.858 RESID 33 (S): H 9.128 9.128 8.049 1.079 RESID 34 (Y): N 114.956 114.956 116.814 -1.858 RESID 34 (Y): HA 4.848 4.848 4.281 0.567 RESID 34 (Y): C 172.582 172.582 175.915 -3.333 RESID 34 (Y): CA 57.122 57.122 59.105 -1.983 RESID 34 (Y): CB 40.260 40.260 36.524 3.736 RESID 34 (Y): H 7.457 7.457 8.728 -1.271 RESID 35 (K): N 122.237 122.237 115.250 6.987 RESID 35 (K): HA 4.599 4.599 3.645 0.954 RESID 35 (K): C 175.174 175.174 174.648 0.526 RESID 35 (K): CA 55.747 55.747 56.236 -0.489 RESID 35 (K): H 8.697 8.697 8.544 0.153 RESID 36 (H): N 127.413 127.413 117.368 10.045 RESID 36 (H): HA 4.652 4.652 4.808 -0.156 RESID 36 (H): C 175.918 175.918 173.819 2.099 RESID 36 (H): CA 58.334 58.334 54.609 3.725 RESID 36 (H): CB 32.782 32.782 31.922 0.860 RESID 36 (H): H 8.122 8.122 7.712 0.410 RESID 37 (G): N 105.500 105.500 109.455 -3.955 RESID 37 (G): C 174.073 174.073 174.170 -0.097 RESID 37 (G): CA 43.784 43.784 44.003 -0.219 RESID 37 (G): H 8.000 8.000 9.233 -1.233 RESID 38 (Q): N 114.228 114.228 124.305 -10.077 RESID 38 (Q): HA 4.091 4.091 4.697 -0.606 RESID 38 (Q): C 175.546 175.546 174.797 0.749 RESID 38 (Q): CA 56.938 56.938 55.654 1.284 RESID 38 (Q): CB 27.560 27.560 26.979 0.581 RESID 38 (Q): H 9.025 9.025 7.865 1.160 RESID 39 (G): N 104.000 104.000 116.049 -12.049 RESID 39 (G): C 174.892 174.892 172.686 2.206 RESID 39 (G): CA 45.610 45.610 42.844 2.766 RESID 39 (G): H 8.664 8.664 8.851 -0.187 RESID 40 (W): N 120.355 120.355 121.001 -0.646 RESID 40 (W): HA 5.251 5.251 5.402 -0.151 RESID 40 (W): C 175.702 175.702 176.072 -0.370 RESID 40 (W): CA 56.599 56.599 54.746 1.853 RESID 40 (W): CB 33.358 33.358 32.899 0.459 RESID 40 (W): H 7.938 7.938 8.255 -0.317 RESID 41 (L): N 121.736 121.736 122.114 -0.378 RESID 41 (L): HA 4.967 4.967 4.164 0.803 RESID 41 (L): C 174.893 174.893 177.865 -2.972 RESID 41 (L): CA 52.939 52.939 54.488 -1.549 RESID 41 (L): CB 44.656 44.656 43.357 1.299 RESID 41 (L): H 9.626 9.626 8.386 1.240 RESID 42 (V): N 120.248 120.248 117.935 2.313 RESID 42 (V): HA 4.108 4.108 3.820 0.288 RESID 42 (V): C 173.905 173.905 177.500 -3.595 RESID 42 (V): CA 63.299 63.299 64.711 -1.412 RESID 42 (V): CB 31.762 31.762 31.742 0.020 RESID 42 (V): H 8.593 8.593 8.542 0.051 RESID 43 (A): N 130.238 130.238 120.608 9.630 RESID 43 (A): HA 5.489 5.489 4.100 1.389 RESID 43 (A): C 174.736 174.736 178.282 -3.546 RESID 43 (A): CA 49.698 49.698 53.469 -3.771 RESID 43 (A): CB 25.126 25.126 19.320 5.806 RESID 43 (A): H 9.080 9.080 8.094 0.986 RESID 44 (E): N 118.066 118.066 119.277 -1.211 RESID 44 (E): HA 5.370 5.370 4.186 1.184 RESID 44 (E): C 176.343 176.343 175.905 0.438 RESID 44 (E): CA 53.914 53.914 57.312 -3.398 RESID 44 (E): H 9.055 9.055 7.732 1.323 RESID 45 (N): N 118.721 118.721 117.466 1.255 RESID 45 (N): HA 4.820 4.820 4.811 0.009 RESID 45 (N): C 175.581 175.581 174.369 1.212 RESID 45 (N): CA 52.001 52.001 53.201 -1.200 RESID 45 (N): CB 37.767 37.767 39.155 -1.388 RESID 45 (N): H 8.342 8.342 8.174 0.168 RESID 46 (E): N 120.491 120.491 121.587 -1.096 RESID 46 (E): HA 3.950 3.950 4.608 -0.658 RESID 46 (E): C 177.658 177.658 174.600 3.058 RESID 46 (E): CA 60.138 60.138 55.635 4.503 RESID 46 (E): CB 29.508 29.508 31.808 -2.300 RESID 46 (E): H 8.521 8.521 7.800 0.721 RESID 47 (S): N 109.172 109.172 120.686 -11.514 RESID 47 (S): HA 4.376 4.376 5.022 -0.646 RESID 47 (S): C 175.760 175.760 173.512 2.248 RESID 47 (S): CA 58.349 58.349 57.324 1.025 RESID 47 (S): CB 63.906 63.906 66.633 -2.727 RESID 47 (S): H 8.029 8.029 8.630 -0.601 RESID 48 (G): N 112.365 112.365 111.378 0.987 RESID 48 (G): C 174.289 174.289 171.724 2.565 RESID 48 (G): CA 45.946 45.946 44.890 1.056 RESID 48 (G): H 8.002 8.002 8.858 -0.856 RESID 49 (S): N 116.280 116.280 114.950 1.330 RESID 49 (S): HA 4.387 4.387 4.999 -0.612 RESID 49 (S): C 174.474 174.474 174.191 0.283 RESID 49 (S): CA 58.778 58.778 57.737 1.040 RESID 49 (S): CB 64.138 64.138 64.554 -0.416 RESID 49 (S): H 8.529 8.529 8.310 0.219 RESID 50 (K): N 122.336 122.336 117.793 4.543 RESID 50 (K): HA 4.677 4.677 5.159 -0.482 RESID 50 (K): C 173.788 173.788 174.119 -0.331 RESID 50 (K): CA 55.921 55.921 52.398 3.522 RESID 50 (K): CB 36.662 36.662 35.572 1.091 RESID 50 (K): H 7.879 7.879 9.217 -1.338 RESID 51 (T): HA 5.465 5.465 4.005 1.460 RESID 51 (T): C 173.478 173.478 174.168 -0.690 RESID 51 (T): CA 59.703 59.703 61.514 -1.810 RESID 51 (T): CB 71.505 71.505 69.057 2.448 RESID 52 (G): N 110.609 110.609 111.129 -0.520 RESID 52 (G): C 170.386 170.386 176.078 -5.692 RESID 52 (G): CA 45.377 45.377 46.999 -1.622 RESID 52 (G): H 9.039 9.039 8.523 0.516 RESID 53 (L): N 120.239 120.239 118.924 1.315 RESID 53 (L): HA 5.199 5.199 4.309 0.890 RESID 53 (L): C 177.929 177.929 176.765 1.164 RESID 53 (L): CA 54.618 54.618 56.414 -1.796 RESID 53 (L): CB 44.044 44.044 41.552 2.492 RESID 53 (L): H 9.169 9.169 8.440 0.729 RESID 54 (V): N 111.925 111.925 116.333 -4.408 RESID 54 (V): HA 4.840 4.840 4.442 0.398 RESID 54 (V): C 172.319 172.319 174.515 -2.196 RESID 54 (V): CA 57.190 57.190 61.010 -3.820 RESID 54 (V): CB 34.202 34.202 33.519 0.683 RESID 54 (V): H 9.191 9.191 7.624 1.567 RESID 55 (P): HA 4.113 4.113 5.429 -1.316 RESID 55 (P): C 178.107 178.107 176.055 2.052 RESID 55 (P): CA 61.036 61.036 60.033 1.002 RESID 55 (P): CB 31.430 31.430 35.203 -3.773 RESID 56 (E): N 126.923 126.923 120.858 6.065 RESID 56 (E): HA 3.756 3.756 4.637 -0.881 RESID 56 (E): C 177.586 177.586 176.092 1.494 RESID 56 (E): CA 59.052 59.052 54.838 4.214 RESID 56 (E): CB 30.213 30.213 31.663 -1.450 RESID 56 (E): H 8.503 8.503 8.680 -0.177 RESID 57 (E): N 113.138 113.138 127.597 -14.459 RESID 57 (E): HA 4.335 4.335 4.290 0.045 RESID 57 (E): C 175.950 175.950 177.073 -1.123 RESID 57 (E): CA 57.634 57.634 58.331 -0.697 RESID 57 (E): CB 29.815 29.815 29.488 0.328 RESID 57 (E): H 8.743 8.743 8.976 -0.233 RESID 58 (F): N 116.994 116.994 124.049 -7.055 RESID 58 (F): HA 4.787 4.787 4.696 0.091 RESID 58 (F): C 174.773 174.773 175.329 -0.556 RESID 58 (F): CB 38.671 38.671 40.209 -1.538 RESID 58 (F): H 8.002 8.002 8.134 -0.132 RESID 59 (V): N 110.037 110.037 123.913 -13.876 RESID 59 (V): HA 5.410 5.410 4.490 0.920 RESID 59 (V): C 173.781 173.781 174.218 -0.437 RESID 59 (V): CA 57.922 57.922 59.858 -1.936 RESID 59 (V): CB 35.172 35.172 34.387 0.785 RESID 59 (V): H 7.328 7.328 8.359 -1.031 RESID 60 (S): HA 4.711 4.711 4.378 0.333 RESID 60 (S): C 174.901 174.901 174.442 0.459 RESID 60 (S): CA 55.416 55.416 59.904 -4.488 RESID 60 (S): CB 64.846 64.846 63.769 1.077 RESID 61 (Y): N 126.709 126.709 116.892 9.817 RESID 61 (Y): HA 4.574 4.574 4.693 -0.119 RESID 61 (Y): C 176.232 176.232 174.425 1.807 RESID 61 (Y): CA 59.240 59.240 58.037 1.203 RESID 61 (Y): CB 37.986 37.986 38.749 -0.763 RESID 61 (Y): H 8.560 8.560 8.366 0.194 RESID 62 (I): N 122.059 122.059 120.331 1.728 RESID 62 (I): HA 4.243 4.243 4.601 -0.358 RESID 62 (I): C 175.812 175.812 175.454 0.358 RESID 62 (I): CA 60.630 60.630 60.611 0.019 RESID 62 (I): CB 39.160 39.160 39.416 -0.256 RESID 62 (I): H 8.303 8.303 7.570 0.733 N HA C CA CB H RESID 3 (F): -0.881 -0.874 1.131 1.482 -1.534 -0.430 RESID 4 (I): 7.118 -0.429 2.370 1.312 -2.068 -1.130 RESID 5 (P): 2.364 -1.324 1.146 3.609 -4.432 -0.441 RESID 6 (S): -7.380 -0.293 -1.092 0.408 3.147 0.309 RESID 7 (R): 0.859 1.023 -0.522 -1.325 2.558 -0.744 RESID 8 (A): 8.310 0.750 -2.373 1.240 2.093 2.125 RESID 9 (A): -2.666 -0.755 -0.229 -5.045 3.252 0.460 RESID 10 (P): 1.340 -0.451 3.365 1.137 -3.428 0.674 RESID 11 (K): 1.705 0.111 1.281 5.747 -0.319 0.304 RESID 12 (P): ----- -0.919 -0.921 ----- 3.025 ----- RESID 13 (P): -2.391 -0.219 0.352 1.273 -1.089 -0.816 RESID 14 (S): 2.297 -0.309 -2.571 -0.914 2.212 0.491 RESID 15 (E): 9.730 0.270 -2.602 -5.737 0.993 -0.338 RESID 16 (A): ----- -0.012 1.078 0.140 2.213 0.382 RESID 17 (E): 0.210 -0.325 -0.154 0.020 -0.224 1.415 RESID 18 (N): -5.131 -0.232 1.161 0.887 2.019 -1.744 RESID 19 (D): -1.174 -0.398 0.395 2.668 -1.223 0.340 RESID 20 (N): -2.087 -0.363 0.322 ----- -5.940 -0.648 RESID 21 (E): -4.504 0.073 -0.039 -0.770 -0.372 -1.314 RESID 22 (L): 0.225 0.433 -4.828 -3.034 2.750 -0.026 RESID 23 (R): -4.319 0.336 0.316 1.370 ----- -0.970 RESID 24 (L): -0.551 0.505 0.339 -1.998 2.997 0.656 RESID 25 (A): 4.465 0.341 -0.232 -0.867 1.324 0.316 RESID 26 (E): 3.825 -1.715 2.796 4.951 -4.126 -0.034 RESID 27 (G): 6.268 ----- -0.236 1.964 ----- 0.391 RESID 28 (D): -2.699 -0.184 -2.041 2.680 3.995 -0.176 RESID 29 (I): -7.317 0.739 0.919 -5.848 -1.661 -0.066 RESID 30 (V): 4.994 0.490 0.110 -2.631 2.486 1.404 RESID 31 (F): -4.410 0.458 1.338 -1.466 1.125 0.058 RESID 32 (I): -1.278 -0.144 -0.860 -2.056 -6.232 0.823 RESID 33 (S): 8.976 0.488 0.867 0.858 ----- 1.079 RESID 34 (Y): -1.858 0.567 -3.333 -1.983 3.736 -1.271 RESID 35 (K): 6.987 0.954 0.526 -0.489 ----- 0.153 RESID 36 (H): 10.045 -0.156 2.099 3.725 0.860 0.410 RESID 37 (G): -3.955 ----- -0.097 -0.219 ----- -1.233 RESID 38 (Q): -10.077 -0.606 0.749 1.284 0.581 1.160 RESID 39 (G): -12.049 ----- 2.206 2.766 ----- -0.187 RESID 40 (W): -0.646 -0.151 -0.370 1.853 0.459 -0.317 RESID 41 (L): -0.378 0.803 -2.972 -1.549 1.299 1.240 RESID 42 (V): 2.313 0.288 -3.595 -1.412 0.020 0.051 RESID 43 (A): 9.630 1.389 -3.546 -3.771 5.806 0.986 RESID 44 (E): -1.211 1.184 0.438 -3.398 ----- 1.323 RESID 45 (N): 1.255 0.009 1.212 -1.200 -1.388 0.168 RESID 46 (E): -1.096 -0.658 3.058 4.503 -2.300 0.721 RESID 47 (S): -11.514 -0.646 2.248 1.025 -2.727 -0.601 RESID 48 (G): 0.987 ----- 2.565 1.056 ----- -0.856 RESID 49 (S): 1.330 -0.612 0.283 1.040 -0.416 0.219 RESID 50 (K): 4.543 -0.482 -0.331 3.522 1.091 -1.338 RESID 51 (T): ----- 1.460 -0.690 -1.810 2.448 ----- RESID 52 (G): -0.520 ----- -5.692 -1.622 ----- 0.516 RESID 53 (L): 1.315 0.890 1.164 -1.796 2.492 0.729 RESID 54 (V): -4.408 0.398 -2.196 -3.820 0.683 1.567 RESID 55 (P): ----- -1.316 2.052 1.002 -3.773 ----- RESID 56 (E): 6.065 -0.881 1.494 4.214 -1.450 -0.177 RESID 57 (E): -14.459 0.045 -1.123 -0.697 0.328 -0.233 RESID 58 (F): -7.055 0.091 -0.556 ----- -1.538 -0.132 RESID 59 (V): -13.876 0.920 -0.437 -1.936 0.785 -1.031 RESID 60 (S): ----- 0.333 0.459 -4.488 1.077 ----- RESID 61 (Y): 9.817 -0.119 1.807 1.203 -0.763 0.194 RESID 62 (I): 1.728 -0.358 0.358 0.019 -0.256 0.733 DATA CS_STAT_INFO N RMS: 5.849 ppm Count: 56 Average Difference: 0.180 +/- 5.899 ppm DATA CS_STAT_INFO HA RMS: 0.656 ppm Count: 79 Average Difference: 0.075 +/- 0.656 ppm DATA CS_STAT_INFO C RMS: 1.876 ppm Count: 61 Average Difference: 0.024 +/- 1.891 ppm DATA CS_STAT_INFO CA RMS: 2.595 ppm Count: 58 Average Difference: 0.040 +/- 2.618 ppm DATA CS_STAT_INFO CB RMS: 2.532 ppm Count: 52 Average Difference: -0.188 +/- 2.549 ppm DATA CS_STAT_INFO HN RMS: 0.834 ppm Count: 65 Average Difference: -0.128 +/- 0.831 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.410 125.410 123.755 1.655 RESID 2 (K): HA 4.118 4.118 4.537 -0.419 RESID 2 (K): C 176.439 176.439 176.120 0.319 RESID 2 (K): CA 51.573 51.573 51.149 0.424 RESID 2 (K): CB 20.200 20.200 20.722 -0.522 RESID 2 (K): H 8.079 8.079 7.743 0.336 RESID 3 (F): N 123.092 123.092 125.134 -2.042 RESID 3 (F): HA 4.421 4.421 5.196 -0.775 RESID 3 (F): C 175.856 175.856 174.868 0.988 RESID 3 (F): CA 61.665 61.665 60.803 0.862 RESID 3 (F): CB 38.611 38.611 39.496 -0.885 RESID 3 (F): H 8.251 8.251 8.800 -0.549 RESID 4 (I): N 125.149 125.149 118.894 6.255 RESID 4 (I): HA 4.215 4.215 4.685 -0.470 RESID 4 (I): C 175.190 175.190 172.822 2.368 RESID 4 (I): CA 62.779 62.779 61.535 1.244 RESID 4 (I): CB 33.532 33.532 35.656 -2.124 RESID 4 (I): H 7.775 7.775 8.812 -1.037 RESID 5 (P): N 121.258 121.258 119.004 2.254 RESID 5 (P): HA 3.759 3.759 5.011 -1.252 RESID 5 (P): C 174.455 174.455 173.459 0.996 RESID 5 (P): CA 53.340 53.340 50.253 3.087 RESID 5 (P): CB 37.870 37.870 43.049 -5.179 RESID 5 (P): H 8.238 8.238 8.494 -0.256 RESID 6 (S): N 118.930 118.930 126.043 -7.113 RESID 6 (S): HA 4.439 4.439 4.843 -0.404 RESID 6 (S): C 174.756 174.756 175.973 -1.217 RESID 6 (S): CA 55.269 55.269 54.553 0.716 RESID 6 (S): CB 31.970 31.970 28.430 3.540 RESID 6 (S): H 9.042 9.042 8.700 0.342 RESID 7 (R): N 124.908 124.908 124.213 0.695 RESID 7 (R): HA 4.998 4.998 3.890 1.108 RESID 7 (R): C 175.313 175.313 175.869 -0.556 RESID 7 (R): CA 56.469 56.469 58.188 -1.719 RESID 7 (R): CB 32.540 32.540 29.977 2.563 RESID 7 (R): H 7.601 7.601 8.346 -0.745 RESID 8 (A): N 126.210 126.210 117.505 8.705 RESID 8 (A): HA 4.990 4.990 4.233 0.757 RESID 8 (A): C 173.314 173.314 175.640 -2.326 RESID 8 (A): CA 50.770 50.770 49.628 1.142 RESID 8 (A): CB 23.215 23.215 21.259 1.956 RESID 8 (A): H 9.198 9.198 7.104 2.094 RESID 9 (A): N 117.480 117.480 120.102 -2.622 RESID 9 (A): HA 3.604 3.604 4.467 -0.863 RESID 9 (A): C 174.805 174.805 174.935 -0.130 RESID 9 (A): CA 57.825 57.825 62.679 -4.854 RESID 9 (A): CB 35.157 35.157 32.232 2.925 RESID 9 (A): H 8.571 8.571 8.133 0.438 RESID 10 (P): N 127.491 127.491 126.445 1.046 RESID 10 (P): HA 4.469 4.469 4.942 -0.473 RESID 10 (P): C 178.703 178.703 175.336 3.367 RESID 10 (P): CA 51.821 51.821 51.168 0.653 RESID 10 (P): CB 20.197 20.197 23.562 -3.365 RESID 10 (P): H 9.208 9.208 8.748 0.460 RESID 11 (K): N 127.224 127.224 125.855 1.369 RESID 11 (K): HA 4.547 4.547 4.487 0.060 RESID 11 (K): C 175.084 175.084 173.730 1.354 RESID 11 (K): CA 55.345 55.345 49.733 5.612 RESID 11 (K): CB 43.437 43.437 44.205 -0.768 RESID 11 (K): H 8.270 8.270 7.807 0.463 RESID 12 (P): HA 3.755 3.755 4.586 -0.831 RESID 12 (P): C 173.503 173.503 174.552 -1.049 RESID 12 (P): CB 42.787 42.787 39.484 3.303 RESID 13 (P): N 117.819 117.819 122.231 -4.412 RESID 13 (P): HA 4.318 4.318 4.397 -0.079 RESID 13 (P): C 175.940 175.940 175.966 -0.026 RESID 13 (P): CA 54.569 54.569 54.045 0.524 RESID 13 (P): CB 41.489 41.489 41.765 -0.276 RESID 13 (P): H 8.361 8.361 9.071 -0.710 RESID 14 (S): N 122.300 122.300 119.016 3.284 RESID 14 (S): HA 4.361 4.361 4.631 -0.270 RESID 14 (S): C 172.522 172.522 175.376 -2.854 RESID 14 (S): CA 56.389 56.389 57.571 -1.182 RESID 14 (S): CB 42.864 42.864 40.453 2.411 RESID 14 (S): H 8.138 8.138 7.624 0.514 RESID 15 (E): N 128.991 128.991 117.321 11.670 RESID 15 (E): HA 4.687 4.687 4.247 0.441 RESID 15 (E): C 172.941 172.941 175.813 -2.872 RESID 15 (E): CA 51.415 51.415 57.686 -6.271 RESID 15 (E): CB 30.190 30.190 29.571 0.619 RESID 15 (E): H 8.234 8.234 8.550 -0.316 RESID 16 (A): HA 4.301 4.301 4.324 -0.023 RESID 16 (A): C 177.175 177.175 176.020 1.155 RESID 16 (A): CA 62.599 62.599 62.226 0.373 RESID 16 (A): CB 34.485 34.485 31.852 2.633 RESID 16 (A): H 8.263 8.263 7.809 0.454 RESID 17 (E): N 119.882 119.882 119.564 0.318 RESID 17 (E): HA 4.379 4.379 4.617 -0.238 RESID 17 (E): C 175.065 175.065 175.211 -0.146 RESID 17 (E): CA 55.581 55.581 55.562 0.019 RESID 17 (E): CB 31.777 31.777 32.221 -0.444 RESID 17 (E): H 8.952 8.952 7.466 1.486 RESID 18 (N): N 114.565 114.565 120.382 -5.817 RESID 18 (N): HA 4.870 4.870 5.123 -0.253 RESID 18 (N): C 175.256 175.256 174.427 0.829 RESID 18 (N): CA 51.950 51.950 51.426 0.524 RESID 18 (N): CB 43.446 43.446 41.702 1.744 RESID 18 (N): H 7.177 7.177 9.029 -1.852 RESID 19 (D): N 120.622 120.622 121.475 -0.853 RESID 19 (D): HA 4.512 4.512 5.062 -0.550 RESID 19 (D): C 175.848 175.848 175.588 0.260 RESID 19 (D): CA 56.450 56.450 53.798 2.652 RESID 19 (D): CB 40.659 40.659 41.921 -1.262 RESID 19 (D): H 8.753 8.753 8.375 0.378 RESID 20 (N): N 115.197 115.197 119.594 -4.397 RESID 20 (N): HA 4.765 4.765 5.129 -0.364 RESID 20 (N): C 174.017 174.017 173.555 0.462 RESID 20 (N): CB 37.418 37.418 43.175 -5.757 RESID 20 (N): H 8.124 8.124 9.354 -1.230 RESID 21 (E): N 119.591 119.591 122.904 -3.313 RESID 21 (E): HA 4.849 4.849 4.671 0.178 RESID 21 (E): C 174.638 174.638 174.641 -0.003 RESID 21 (E): CA 54.545 54.545 54.990 -0.445 RESID 21 (E): CB 31.708 31.708 31.577 0.131 RESID 21 (E): H 7.453 7.453 8.315 -0.862 RESID 22 (L): N 126.694 126.694 126.585 0.109 RESID 22 (L): HA 4.355 4.355 3.936 0.419 RESID 22 (L): C 173.258 173.258 178.077 -4.819 RESID 22 (L): CA 53.448 53.448 56.443 -2.995 RESID 22 (L): CB 44.350 44.350 41.552 2.798 RESID 22 (L): H 8.765 8.765 8.789 -0.023 RESID 23 (R): N 123.640 123.640 127.932 -4.292 RESID 23 (R): HA 4.176 4.176 3.841 0.335 RESID 23 (R): C 176.038 176.038 175.681 0.357 RESID 23 (R): CA 57.119 57.119 55.733 1.386 RESID 23 (R): H 8.023 8.023 8.976 -0.953 RESID 24 (L): N 122.047 122.047 122.625 -0.578 RESID 24 (L): HA 4.926 4.926 4.446 0.480 RESID 24 (L): C 176.320 176.320 176.082 0.238 RESID 24 (L): CA 53.589 53.589 55.067 -1.478 RESID 24 (L): CB 45.841 45.841 43.004 2.837 RESID 24 (L): H 8.686 8.686 8.134 0.552 RESID 25 (A): N 127.826 127.826 123.290 4.536 RESID 25 (A): HA 5.050 5.050 4.702 0.348 RESID 25 (A): C 176.497 176.497 176.787 -0.290 RESID 25 (A): CA 49.736 49.736 50.530 -0.794 RESID 25 (A): CB 20.767 20.767 19.844 0.923 RESID 25 (A): H 8.747 8.747 8.202 0.545 RESID 26 (E): N 121.396 121.396 119.535 1.861 RESID 26 (E): HA 3.191 3.191 4.885 -1.694 RESID 26 (E): C 177.095 177.095 174.100 2.995 RESID 26 (E): CA 58.455 58.455 53.526 4.929 RESID 26 (E): CB 29.440 29.440 32.925 -3.485 RESID 26 (E): H 8.756 8.756 8.835 -0.079 RESID 27 (G): N 115.237 115.237 109.360 5.877 RESID 27 (G): C 174.571 174.571 174.672 -0.101 RESID 27 (G): CA 44.776 44.776 42.827 1.949 RESID 27 (G): H 8.878 8.878 8.648 0.230 RESID 28 (D): N 122.805 122.805 125.589 -2.784 RESID 28 (D): HA 4.482 4.482 4.669 -0.187 RESID 28 (D): C 174.781 174.781 176.972 -2.191 RESID 28 (D): CA 55.493 55.493 52.774 2.719 RESID 28 (D): CB 41.734 41.734 37.759 3.975 RESID 28 (D): H 8.655 8.655 8.948 -0.293 RESID 29 (I): N 120.912 120.912 129.213 -8.301 RESID 29 (I): HA 4.909 4.909 4.023 0.886 RESID 29 (I): C 176.392 176.392 175.178 1.214 RESID 29 (I): CA 58.935 58.935 65.139 -6.204 RESID 29 (I): CB 37.610 37.610 39.059 -1.449 RESID 29 (I): H 8.484 8.484 8.635 -0.151 RESID 30 (V): N 118.766 118.766 114.549 4.217 RESID 30 (V): HA 4.844 4.844 4.358 0.486 RESID 30 (V): C 173.455 173.455 173.444 0.011 RESID 30 (V): CA 58.135 58.135 60.916 -2.781 RESID 30 (V): CB 35.470 35.470 33.227 2.243 RESID 30 (V): H 8.840 8.840 7.431 1.409 RESID 31 (F): N 118.993 118.993 124.371 -5.378 RESID 31 (F): HA 4.966 4.966 4.573 0.393 RESID 31 (F): C 175.600 175.600 174.597 1.003 RESID 31 (F): CA 56.697 56.697 58.097 -1.400 RESID 31 (F): CB 41.170 41.170 39.907 1.262 RESID 31 (F): H 8.961 8.961 8.636 0.325 RESID 32 (I): N 124.714 124.714 126.297 -1.583 RESID 32 (I): HA 4.370 4.370 4.481 -0.111 RESID 32 (I): C 175.776 175.776 175.657 0.119 RESID 32 (I): CA 58.549 58.549 60.440 -1.891 RESID 32 (I): CB 36.035 36.035 41.636 -5.601 RESID 32 (I): H 9.043 9.043 8.247 0.796 RESID 33 (S): N 124.251 124.251 115.189 9.062 RESID 33 (S): HA 4.630 4.630 4.136 0.494 RESID 33 (S): C 175.353 175.353 174.426 0.927 RESID 33 (S): CA 59.396 59.396 58.392 1.004 RESID 33 (S): H 9.128 9.128 8.096 1.032 RESID 34 (Y): N 114.956 114.956 115.205 -0.249 RESID 34 (Y): HA 4.848 4.848 4.210 0.638 RESID 34 (Y): C 172.582 172.582 175.782 -3.200 RESID 34 (Y): CA 57.122 57.122 59.397 -2.275 RESID 34 (Y): CB 40.260 40.260 37.060 3.200 RESID 34 (Y): H 7.457 7.457 8.783 -1.326 RESID 35 (K): N 122.237 122.237 113.954 8.283 RESID 35 (K): HA 4.599 4.599 3.735 0.864 RESID 35 (K): C 175.174 175.174 175.034 0.140 RESID 35 (K): CA 55.747 55.747 56.196 -0.448 RESID 35 (K): H 8.697 8.697 8.460 0.237 RESID 36 (H): N 127.413 127.413 117.413 10.000 RESID 36 (H): HA 4.652 4.652 4.854 -0.202 RESID 36 (H): C 175.918 175.918 173.853 2.065 RESID 36 (H): CA 58.334 58.334 54.554 3.780 RESID 36 (H): CB 32.782 32.782 31.991 0.791 RESID 36 (H): H 8.122 8.122 7.686 0.436 RESID 37 (G): N 105.500 105.500 109.092 -3.592 RESID 37 (G): C 174.073 174.073 174.125 -0.052 RESID 37 (G): CA 43.784 43.784 43.979 -0.195 RESID 37 (G): H 8.000 8.000 9.247 -1.247 RESID 38 (Q): N 114.228 114.228 123.616 -9.388 RESID 38 (Q): HA 4.091 4.091 4.806 -0.715 RESID 38 (Q): C 175.546 175.546 174.957 0.589 RESID 38 (Q): CA 56.938 56.938 55.756 1.182 RESID 38 (Q): CB 27.560 27.560 27.378 0.182 RESID 38 (Q): H 9.025 9.025 7.769 1.256 RESID 39 (G): N 104.000 104.000 115.776 -11.776 RESID 39 (G): C 174.892 174.892 172.469 2.423 RESID 39 (G): CA 45.610 45.610 42.952 2.658 RESID 39 (G): H 8.664 8.664 8.909 -0.245 RESID 40 (W): N 120.355 120.355 120.017 0.338 RESID 40 (W): HA 5.251 5.251 5.507 -0.256 RESID 40 (W): C 175.702 175.702 175.985 -0.283 RESID 40 (W): CA 56.599 56.599 54.783 1.816 RESID 40 (W): CB 33.358 33.358 33.295 0.063 RESID 40 (W): H 7.938 7.938 8.239 -0.301 RESID 41 (L): N 121.736 121.736 122.286 -0.550 RESID 41 (L): HA 4.967 4.967 4.103 0.864 RESID 41 (L): C 174.893 174.893 177.606 -2.713 RESID 41 (L): CA 52.939 52.939 54.756 -1.817 RESID 41 (L): CB 44.656 44.656 43.214 1.442 RESID 41 (L): H 9.626 9.626 8.570 1.056 RESID 42 (V): N 120.248 120.248 118.448 1.800 RESID 42 (V): HA 4.108 4.108 3.795 0.313 RESID 42 (V): C 173.905 173.905 177.402 -3.497 RESID 42 (V): CA 63.299 63.299 64.539 -1.240 RESID 42 (V): CB 31.762 31.762 31.802 -0.040 RESID 42 (V): H 8.593 8.593 8.569 0.024 RESID 43 (A): N 130.238 130.238 120.926 9.312 RESID 43 (A): HA 5.489 5.489 4.129 1.360 RESID 43 (A): C 174.736 174.736 178.590 -3.854 RESID 43 (A): CA 49.698 49.698 53.817 -4.119 RESID 43 (A): CB 25.126 25.126 19.174 5.952 RESID 43 (A): H 9.080 9.080 7.917 1.163 RESID 44 (E): N 118.066 118.066 120.728 -2.662 RESID 44 (E): HA 5.370 5.370 4.105 1.265 RESID 44 (E): C 176.343 176.343 176.749 -0.406 RESID 44 (E): CA 53.914 53.914 57.235 -3.321 RESID 44 (E): H 9.055 9.055 7.831 1.224 RESID 45 (N): N 118.721 118.721 117.252 1.469 RESID 45 (N): HA 4.820 4.820 4.778 0.042 RESID 45 (N): C 175.581 175.581 175.724 -0.143 RESID 45 (N): CA 52.001 52.001 53.412 -1.411 RESID 45 (N): CB 37.767 37.767 39.030 -1.263 RESID 45 (N): H 8.342 8.342 8.224 0.118 RESID 46 (E): N 120.491 120.491 121.970 -1.479 RESID 46 (E): HA 3.950 3.950 4.576 -0.626 RESID 46 (E): C 177.658 177.658 174.567 3.091 RESID 46 (E): CA 60.138 60.138 55.709 4.429 RESID 46 (E): CB 29.508 29.508 31.200 -1.692 RESID 46 (E): H 8.521 8.521 7.868 0.653 RESID 47 (S): N 109.172 109.172 122.427 -13.255 RESID 47 (S): HA 4.376 4.376 5.178 -0.802 RESID 47 (S): C 175.760 175.760 173.607 2.153 RESID 47 (S): CA 58.349 58.349 57.021 1.328 RESID 47 (S): CB 63.906 63.906 66.635 -2.729 RESID 47 (S): H 8.029 8.029 8.627 -0.598 RESID 48 (G): N 112.365 112.365 111.372 0.993 RESID 48 (G): C 174.289 174.289 171.849 2.440 RESID 48 (G): CA 45.946 45.946 45.145 0.801 RESID 48 (G): H 8.002 8.002 9.088 -1.086 RESID 49 (S): N 116.280 116.280 115.153 1.127 RESID 49 (S): HA 4.387 4.387 4.987 -0.600 RESID 49 (S): C 174.474 174.474 174.107 0.367 RESID 49 (S): CA 58.778 58.778 57.699 1.079 RESID 49 (S): CB 64.138 64.138 64.641 -0.503 RESID 49 (S): H 8.529 8.529 8.276 0.253 RESID 50 (K): N 122.336 122.336 117.253 5.083 RESID 50 (K): HA 4.677 4.677 5.173 -0.496 RESID 50 (K): C 173.788 173.788 174.074 -0.286 RESID 50 (K): CA 55.921 55.921 52.495 3.426 RESID 50 (K): CB 36.662 36.662 35.428 1.234 RESID 50 (K): H 7.879 7.879 9.173 -1.294 RESID 51 (T): HA 5.465 5.465 4.033 1.432 RESID 51 (T): C 173.478 173.478 174.127 -0.649 RESID 51 (T): CA 59.703 59.703 61.539 -1.836 RESID 51 (T): CB 71.505 71.505 69.131 2.374 RESID 52 (G): N 110.609 110.609 110.951 -0.342 RESID 52 (G): C 170.386 170.386 176.296 -5.910 RESID 52 (G): CA 45.377 45.377 47.196 -1.819 RESID 52 (G): H 9.039 9.039 8.292 0.747 RESID 53 (L): N 120.239 120.239 119.000 1.239 RESID 53 (L): HA 5.199 5.199 4.313 0.886 RESID 53 (L): C 177.929 177.929 176.809 1.120 RESID 53 (L): CA 54.618 54.618 56.141 -1.523 RESID 53 (L): CB 44.044 44.044 41.517 2.526 RESID 53 (L): H 9.169 9.169 8.475 0.694 RESID 54 (V): N 111.925 111.925 115.811 -3.886 RESID 54 (V): HA 4.840 4.840 4.489 0.351 RESID 54 (V): C 172.319 172.319 174.688 -2.369 RESID 54 (V): CA 57.190 57.190 60.900 -3.710 RESID 54 (V): CB 34.202 34.202 33.570 0.632 RESID 54 (V): H 9.191 9.191 7.652 1.539 RESID 55 (P): HA 4.113 4.113 5.328 -1.215 RESID 55 (P): C 178.107 178.107 176.120 1.987 RESID 55 (P): CA 61.036 61.036 60.481 0.555 RESID 55 (P): CB 31.430 31.430 35.305 -3.875 RESID 56 (E): N 126.923 126.923 121.303 5.620 RESID 56 (E): HA 3.756 3.756 4.664 -0.908 RESID 56 (E): C 177.586 177.586 176.159 1.427 RESID 56 (E): CA 59.052 59.052 54.872 4.180 RESID 56 (E): CB 30.213 30.213 31.295 -1.082 RESID 56 (E): H 8.503 8.503 8.701 -0.198 RESID 57 (E): N 113.138 113.138 127.911 -14.773 RESID 57 (E): HA 4.335 4.335 4.280 0.055 RESID 57 (E): C 175.950 175.950 177.066 -1.116 RESID 57 (E): CA 57.634 57.634 58.175 -0.541 RESID 57 (E): CB 29.815 29.815 29.163 0.652 RESID 57 (E): H 8.743 8.743 9.024 -0.281 RESID 58 (F): N 116.994 116.994 124.593 -7.599 RESID 58 (F): HA 4.787 4.787 4.641 0.146 RESID 58 (F): C 174.773 174.773 175.366 -0.593 RESID 58 (F): CB 38.671 38.671 39.879 -1.208 RESID 58 (F): H 8.002 8.002 8.097 -0.095 RESID 59 (V): N 110.037 110.037 124.602 -14.565 RESID 59 (V): HA 5.410 5.410 4.447 0.963 RESID 59 (V): C 173.781 173.781 174.234 -0.453 RESID 59 (V): CA 57.922 57.922 60.193 -2.271 RESID 59 (V): CB 35.172 35.172 34.290 0.882 RESID 59 (V): H 7.328 7.328 8.423 -1.095 RESID 60 (S): HA 4.711 4.711 4.446 0.265 RESID 60 (S): C 174.901 174.901 174.084 0.817 RESID 60 (S): CA 55.416 55.416 59.692 -4.276 RESID 60 (S): CB 64.846 64.846 63.885 0.961 RESID 61 (Y): N 126.709 126.709 115.915 10.794 RESID 61 (Y): HA 4.574 4.574 4.692 -0.118 RESID 61 (Y): C 176.232 176.232 173.793 2.439 RESID 61 (Y): CA 59.240 59.240 57.903 1.337 RESID 61 (Y): CB 37.986 37.986 39.080 -1.093 RESID 61 (Y): H 8.560 8.560 8.200 0.360 RESID 62 (I): N 122.059 122.059 121.496 0.563 RESID 62 (I): HA 4.243 4.243 4.442 -0.199 RESID 62 (I): C 175.812 175.812 175.639 0.173 RESID 62 (I): CA 60.630 60.630 60.245 0.385 RESID 62 (I): CB 39.160 39.160 38.993 0.167 RESID 62 (I): H 8.303 8.303 7.632 0.671 N HA C CA CB H RESID 3 (F): -2.042 -0.775 0.988 0.862 -0.885 -0.549 RESID 4 (I): 6.255 -0.470 2.368 1.244 -2.124 -1.037 RESID 5 (P): 2.254 -1.252 0.996 3.087 -5.179 -0.256 RESID 6 (S): -7.113 -0.404 -1.217 0.716 3.540 0.342 RESID 7 (R): 0.695 1.108 -0.556 -1.719 2.563 -0.745 RESID 8 (A): 8.705 0.757 -2.326 1.142 1.956 2.094 RESID 9 (A): -2.622 -0.863 -0.130 -4.854 2.925 0.438 RESID 10 (P): 1.046 -0.473 3.367 0.653 -3.365 0.460 RESID 11 (K): 1.369 0.060 1.354 5.612 -0.768 0.463 RESID 12 (P): ----- -0.831 -1.049 ----- 3.303 ----- RESID 13 (P): -4.412 -0.079 -0.026 0.524 -0.276 -0.710 RESID 14 (S): 3.284 -0.270 -2.854 -1.182 2.411 0.514 RESID 15 (E): 11.670 0.441 -2.872 -6.271 0.619 -0.316 RESID 16 (A): ----- -0.023 1.155 0.373 2.633 0.454 RESID 17 (E): 0.318 -0.238 -0.146 0.019 -0.444 1.486 RESID 18 (N): -5.817 -0.253 0.829 0.524 1.744 -1.852 RESID 19 (D): -0.853 -0.550 0.260 2.652 -1.262 0.378 RESID 20 (N): -4.397 -0.364 0.462 ----- -5.757 -1.230 RESID 21 (E): -3.313 0.178 -0.003 -0.445 0.131 -0.862 RESID 22 (L): 0.109 0.419 -4.819 -2.995 2.798 -0.023 RESID 23 (R): -4.292 0.335 0.357 1.386 ----- -0.953 RESID 24 (L): -0.578 0.480 0.238 -1.478 2.837 0.552 RESID 25 (A): 4.536 0.348 -0.290 -0.794 0.923 0.545 RESID 26 (E): 1.861 -1.694 2.995 4.929 -3.485 -0.079 RESID 27 (G): 5.877 ----- -0.101 1.949 ----- 0.230 RESID 28 (D): -2.784 -0.187 -2.191 2.719 3.975 -0.293 RESID 29 (I): -8.301 0.886 1.214 -6.204 -1.449 -0.151 RESID 30 (V): 4.217 0.486 0.011 -2.781 2.243 1.409 RESID 31 (F): -5.378 0.393 1.003 -1.400 1.262 0.325 RESID 32 (I): -1.583 -0.111 0.119 -1.891 -5.601 0.796 RESID 33 (S): 9.062 0.494 0.927 1.004 ----- 1.032 RESID 34 (Y): -0.249 0.638 -3.200 -2.275 3.200 -1.326 RESID 35 (K): 8.283 0.864 0.140 -0.448 ----- 0.237 RESID 36 (H): 10.000 -0.202 2.065 3.780 0.791 0.436 RESID 37 (G): -3.592 ----- -0.052 -0.195 ----- -1.247 RESID 38 (Q): -9.388 -0.715 0.589 1.182 0.182 1.256 RESID 39 (G): -11.776 ----- 2.423 2.658 ----- -0.245 RESID 40 (W): 0.338 -0.256 -0.283 1.816 0.063 -0.301 RESID 41 (L): -0.550 0.864 -2.713 -1.817 1.442 1.056 RESID 42 (V): 1.800 0.313 -3.497 -1.240 -0.040 0.024 RESID 43 (A): 9.312 1.360 -3.854 -4.119 5.952 1.163 RESID 44 (E): -2.662 1.265 -0.406 -3.321 ----- 1.224 RESID 45 (N): 1.469 0.042 -0.143 -1.411 -1.263 0.118 RESID 46 (E): -1.479 -0.626 3.091 4.429 -1.692 0.653 RESID 47 (S): -13.255 -0.802 2.153 1.328 -2.729 -0.598 RESID 48 (G): 0.993 ----- 2.440 0.801 ----- -1.086 RESID 49 (S): 1.127 -0.600 0.367 1.079 -0.503 0.253 RESID 50 (K): 5.083 -0.496 -0.286 3.426 1.234 -1.294 RESID 51 (T): ----- 1.432 -0.649 -1.836 2.374 ----- RESID 52 (G): -0.342 ----- -5.910 -1.819 ----- 0.747 RESID 53 (L): 1.239 0.886 1.120 -1.523 2.526 0.694 RESID 54 (V): -3.886 0.351 -2.369 -3.710 0.632 1.539 RESID 55 (P): ----- -1.215 1.987 0.555 -3.875 ----- RESID 56 (E): 5.620 -0.908 1.427 4.180 -1.082 -0.198 RESID 57 (E): -14.773 0.055 -1.116 -0.541 0.652 -0.281 RESID 58 (F): -7.599 0.146 -0.593 ----- -1.208 -0.095 RESID 59 (V): -14.565 0.963 -0.453 -2.271 0.882 -1.095 RESID 60 (S): ----- 0.265 0.817 -4.276 0.961 ----- RESID 61 (Y): 10.794 -0.118 2.439 1.337 -1.093 0.360 RESID 62 (I): 0.563 -0.199 0.173 0.385 0.167 0.671 DATA CS_STAT_INFO N RMS: 6.083 ppm Count: 56 Average Difference: 0.323 +/- 6.129 ppm DATA CS_STAT_INFO HA RMS: 0.654 ppm Count: 79 Average Difference: 0.061 +/- 0.656 ppm DATA CS_STAT_INFO C RMS: 1.903 ppm Count: 61 Average Difference: 0.064 +/- 1.918 ppm DATA CS_STAT_INFO CA RMS: 2.594 ppm Count: 58 Average Difference: 0.104 +/- 2.615 ppm DATA CS_STAT_INFO CB RMS: 2.474 ppm Count: 52 Average Difference: -0.237 +/- 2.486 ppm DATA CS_STAT_INFO HN RMS: 0.849 ppm Count: 65 Average Difference: -0.135 +/- 0.844 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.410 125.410 124.489 0.921 RESID 2 (K): HA 4.118 4.118 4.562 -0.444 RESID 2 (K): C 176.439 176.439 176.289 0.150 RESID 2 (K): CA 51.573 51.573 50.988 0.585 RESID 2 (K): CB 20.200 20.200 20.948 -0.748 RESID 2 (K): H 8.079 8.079 7.852 0.227 RESID 3 (F): N 123.092 123.092 124.081 -0.989 RESID 3 (F): HA 4.421 4.421 5.215 -0.794 RESID 3 (F): C 175.856 175.856 174.705 1.151 RESID 3 (F): CA 61.665 61.665 60.255 1.410 RESID 3 (F): CB 38.611 38.611 40.101 -1.490 RESID 3 (F): H 8.251 8.251 8.684 -0.433 RESID 4 (I): N 125.149 125.149 118.456 6.693 RESID 4 (I): HA 4.215 4.215 4.695 -0.480 RESID 4 (I): C 175.190 175.190 172.816 2.374 RESID 4 (I): CA 62.779 62.779 61.475 1.304 RESID 4 (I): CB 33.532 33.532 35.691 -2.159 RESID 4 (I): H 7.775 7.775 8.859 -1.084 RESID 5 (P): N 121.258 121.258 118.997 2.261 RESID 5 (P): HA 3.759 3.759 4.926 -1.167 RESID 5 (P): C 174.455 174.455 173.476 0.979 RESID 5 (P): CA 53.340 53.340 50.317 3.023 RESID 5 (P): CB 37.870 37.870 43.085 -5.215 RESID 5 (P): H 8.238 8.238 8.539 -0.301 RESID 6 (S): N 118.930 118.930 126.360 -7.430 RESID 6 (S): HA 4.439 4.439 4.806 -0.367 RESID 6 (S): C 174.756 174.756 176.089 -1.333 RESID 6 (S): CA 55.269 55.269 54.603 0.666 RESID 6 (S): CB 31.970 31.970 28.315 3.655 RESID 6 (S): H 9.042 9.042 8.726 0.316 RESID 7 (R): N 124.908 124.908 125.228 -0.320 RESID 7 (R): HA 4.998 4.998 3.836 1.162 RESID 7 (R): C 175.313 175.313 175.622 -0.309 RESID 7 (R): CA 56.469 56.469 58.330 -1.861 RESID 7 (R): CB 32.540 32.540 29.891 2.649 RESID 7 (R): H 7.601 7.601 8.628 -1.027 RESID 8 (A): N 126.210 126.210 115.466 10.744 RESID 8 (A): HA 4.990 4.990 4.291 0.699 RESID 8 (A): C 173.314 173.314 176.152 -2.838 RESID 8 (A): CA 50.770 50.770 49.263 1.507 RESID 8 (A): CB 23.215 23.215 21.497 1.718 RESID 8 (A): H 9.198 9.198 7.139 2.059 RESID 9 (A): N 117.480 117.480 119.529 -2.049 RESID 9 (A): HA 3.604 3.604 4.526 -0.922 RESID 9 (A): C 174.805 174.805 175.067 -0.262 RESID 9 (A): CA 57.825 57.825 62.508 -4.683 RESID 9 (A): CB 35.157 35.157 32.315 2.842 RESID 9 (A): H 8.571 8.571 8.051 0.520 RESID 10 (P): N 127.491 127.491 126.177 1.314 RESID 10 (P): HA 4.469 4.469 4.910 -0.441 RESID 10 (P): C 178.703 178.703 175.427 3.276 RESID 10 (P): CA 51.821 51.821 50.891 0.930 RESID 10 (P): CB 20.197 20.197 23.553 -3.356 RESID 10 (P): H 9.208 9.208 8.667 0.541 RESID 11 (K): N 127.224 127.224 125.597 1.627 RESID 11 (K): HA 4.547 4.547 4.478 0.069 RESID 11 (K): C 175.084 175.084 173.832 1.252 RESID 11 (K): CA 55.345 55.345 49.684 5.661 RESID 11 (K): CB 43.437 43.437 43.763 -0.326 RESID 11 (K): H 8.270 8.270 7.936 0.334 RESID 12 (P): HA 3.755 3.755 4.610 -0.855 RESID 12 (P): C 173.503 173.503 174.524 -1.021 RESID 12 (P): CB 42.787 42.787 39.705 3.082 RESID 13 (P): N 117.819 117.819 120.419 -2.600 RESID 13 (P): HA 4.318 4.318 4.536 -0.218 RESID 13 (P): C 175.940 175.940 175.681 0.259 RESID 13 (P): CA 54.569 54.569 53.123 1.446 RESID 13 (P): CB 41.489 41.489 42.402 -0.913 RESID 13 (P): H 8.361 8.361 9.074 -0.713 RESID 14 (S): N 122.300 122.300 119.853 2.447 RESID 14 (S): HA 4.361 4.361 4.669 -0.308 RESID 14 (S): C 172.522 172.522 175.039 -2.517 RESID 14 (S): CA 56.389 56.389 57.273 -0.883 RESID 14 (S): CB 42.864 42.864 40.892 1.972 RESID 14 (S): H 8.138 8.138 7.658 0.480 RESID 15 (E): N 128.991 128.991 119.378 9.613 RESID 15 (E): HA 4.687 4.687 4.431 0.256 RESID 15 (E): C 172.941 172.941 175.490 -2.549 RESID 15 (E): CA 51.415 51.415 57.284 -5.869 RESID 15 (E): CB 30.190 30.190 29.250 0.940 RESID 15 (E): H 8.234 8.234 8.591 -0.357 RESID 16 (A): HA 4.301 4.301 4.331 -0.030 RESID 16 (A): C 177.175 177.175 176.068 1.107 RESID 16 (A): CA 62.599 62.599 62.592 0.007 RESID 16 (A): CB 34.485 34.485 32.472 2.013 RESID 16 (A): H 8.263 8.263 7.916 0.347 RESID 17 (E): N 119.882 119.882 119.781 0.101 RESID 17 (E): HA 4.379 4.379 4.698 -0.319 RESID 17 (E): C 175.065 175.065 175.238 -0.173 RESID 17 (E): CA 55.581 55.581 55.552 0.029 RESID 17 (E): CB 31.777 31.777 32.046 -0.269 RESID 17 (E): H 8.952 8.952 7.529 1.423 RESID 18 (N): N 114.565 114.565 119.945 -5.380 RESID 18 (N): HA 4.870 4.870 5.146 -0.276 RESID 18 (N): C 175.256 175.256 174.064 1.192 RESID 18 (N): CA 51.950 51.950 51.321 0.629 RESID 18 (N): CB 43.446 43.446 41.289 2.157 RESID 18 (N): H 7.177 7.177 9.217 -2.040 RESID 19 (D): N 120.622 120.622 121.580 -0.958 RESID 19 (D): HA 4.512 4.512 4.941 -0.429 RESID 19 (D): C 175.848 175.848 175.964 -0.116 RESID 19 (D): CA 56.450 56.450 54.591 1.859 RESID 19 (D): CB 40.659 40.659 41.805 -1.146 RESID 19 (D): H 8.753 8.753 8.490 0.263 RESID 20 (N): N 115.197 115.197 119.139 -3.942 RESID 20 (N): HA 4.765 4.765 5.179 -0.414 RESID 20 (N): C 174.017 174.017 173.637 0.380 RESID 20 (N): CB 37.418 37.418 43.227 -5.809 RESID 20 (N): H 8.124 8.124 9.198 -1.074 RESID 21 (E): N 119.591 119.591 122.883 -3.292 RESID 21 (E): HA 4.849 4.849 4.680 0.169 RESID 21 (E): C 174.638 174.638 174.648 -0.010 RESID 21 (E): CA 54.545 54.545 54.949 -0.404 RESID 21 (E): CB 31.708 31.708 31.545 0.163 RESID 21 (E): H 7.453 7.453 8.324 -0.871 RESID 22 (L): N 126.694 126.694 126.682 0.012 RESID 22 (L): HA 4.355 4.355 3.918 0.437 RESID 22 (L): C 173.258 173.258 178.053 -4.795 RESID 22 (L): CA 53.448 53.448 56.449 -3.001 RESID 22 (L): CB 44.350 44.350 41.592 2.758 RESID 22 (L): H 8.765 8.765 8.849 -0.084 RESID 23 (R): N 123.640 123.640 127.898 -4.258 RESID 23 (R): HA 4.176 4.176 3.847 0.329 RESID 23 (R): C 176.038 176.038 175.659 0.379 RESID 23 (R): CA 57.119 57.119 55.733 1.386 RESID 23 (R): H 8.023 8.023 8.989 -0.966 RESID 24 (L): N 122.047 122.047 122.578 -0.531 RESID 24 (L): HA 4.926 4.926 4.503 0.423 RESID 24 (L): C 176.320 176.320 176.003 0.317 RESID 24 (L): CA 53.589 53.589 55.012 -1.423 RESID 24 (L): CB 45.841 45.841 43.010 2.831 RESID 24 (L): H 8.686 8.686 8.237 0.449 RESID 25 (A): N 127.826 127.826 123.134 4.692 RESID 25 (A): HA 5.050 5.050 4.649 0.401 RESID 25 (A): C 176.497 176.497 176.780 -0.283 RESID 25 (A): CA 49.736 49.736 50.603 -0.867 RESID 25 (A): CB 20.767 20.767 19.692 1.075 RESID 25 (A): H 8.747 8.747 8.272 0.475 RESID 26 (E): N 121.396 121.396 117.358 4.038 RESID 26 (E): HA 3.191 3.191 4.983 -1.792 RESID 26 (E): C 177.095 177.095 174.271 2.824 RESID 26 (E): CA 58.455 58.455 53.499 4.956 RESID 26 (E): CB 29.440 29.440 33.601 -4.161 RESID 26 (E): H 8.756 8.756 8.773 -0.017 RESID 27 (G): N 115.237 115.237 109.031 6.206 RESID 27 (G): C 174.571 174.571 174.847 -0.276 RESID 27 (G): CA 44.776 44.776 42.824 1.952 RESID 27 (G): H 8.878 8.878 8.572 0.306 RESID 28 (D): N 122.805 122.805 125.621 -2.816 RESID 28 (D): HA 4.482 4.482 4.661 -0.179 RESID 28 (D): C 174.781 174.781 176.830 -2.049 RESID 28 (D): CA 55.493 55.493 52.856 2.637 RESID 28 (D): CB 41.734 41.734 37.743 3.991 RESID 28 (D): H 8.655 8.655 8.826 -0.171 RESID 29 (I): N 120.912 120.912 128.071 -7.159 RESID 29 (I): HA 4.909 4.909 4.165 0.744 RESID 29 (I): C 176.392 176.392 175.497 0.895 RESID 29 (I): CA 58.935 58.935 64.916 -5.981 RESID 29 (I): CB 37.610 37.610 39.318 -1.708 RESID 29 (I): H 8.484 8.484 8.535 -0.051 RESID 30 (V): N 118.766 118.766 113.952 4.814 RESID 30 (V): HA 4.844 4.844 4.352 0.492 RESID 30 (V): C 173.455 173.455 173.327 0.128 RESID 30 (V): CA 58.135 58.135 60.809 -2.674 RESID 30 (V): CB 35.470 35.470 33.035 2.435 RESID 30 (V): H 8.840 8.840 7.442 1.398 RESID 31 (F): N 118.993 118.993 123.266 -4.273 RESID 31 (F): HA 4.966 4.966 4.611 0.355 RESID 31 (F): C 175.600 175.600 174.552 1.048 RESID 31 (F): CA 56.697 56.697 58.028 -1.331 RESID 31 (F): CB 41.170 41.170 39.909 1.261 RESID 31 (F): H 8.961 8.961 8.905 0.056 RESID 32 (I): N 124.714 124.714 126.550 -1.836 RESID 32 (I): HA 4.370 4.370 4.497 -0.127 RESID 32 (I): C 175.776 175.776 175.770 0.006 RESID 32 (I): CA 58.549 58.549 60.435 -1.886 RESID 32 (I): CB 36.035 36.035 41.671 -5.636 RESID 32 (I): H 9.043 9.043 8.273 0.770 RESID 33 (S): N 124.251 124.251 115.052 9.199 RESID 33 (S): HA 4.630 4.630 4.197 0.433 RESID 33 (S): C 175.353 175.353 174.494 0.859 RESID 33 (S): CA 59.396 59.396 58.429 0.967 RESID 33 (S): H 9.128 9.128 8.056 1.072 RESID 34 (Y): N 114.956 114.956 115.509 -0.553 RESID 34 (Y): HA 4.848 4.848 4.228 0.620 RESID 34 (Y): C 172.582 172.582 175.641 -3.059 RESID 34 (Y): CA 57.122 57.122 59.061 -1.939 RESID 34 (Y): CB 40.260 40.260 36.620 3.640 RESID 34 (Y): H 7.457 7.457 8.759 -1.302 RESID 35 (K): N 122.237 122.237 113.753 8.484 RESID 35 (K): HA 4.599 4.599 3.738 0.861 RESID 35 (K): C 175.174 175.174 174.997 0.177 RESID 35 (K): CA 55.747 55.747 56.306 -0.559 RESID 35 (K): H 8.697 8.697 8.433 0.264 RESID 36 (H): N 127.413 127.413 117.287 10.126 RESID 36 (H): HA 4.652 4.652 4.810 -0.158 RESID 36 (H): C 175.918 175.918 173.754 2.164 RESID 36 (H): CA 58.334 58.334 54.758 3.576 RESID 36 (H): CB 32.782 32.782 31.930 0.852 RESID 36 (H): H 8.122 8.122 7.731 0.391 RESID 37 (G): N 105.500 105.500 108.938 -3.438 RESID 37 (G): C 174.073 174.073 174.038 0.035 RESID 37 (G): CA 43.784 43.784 44.009 -0.225 RESID 37 (G): H 8.000 8.000 9.180 -1.180 RESID 38 (Q): N 114.228 114.228 124.002 -9.774 RESID 38 (Q): HA 4.091 4.091 4.733 -0.642 RESID 38 (Q): C 175.546 175.546 174.739 0.807 RESID 38 (Q): CA 56.938 56.938 55.386 1.552 RESID 38 (Q): CB 27.560 27.560 26.909 0.651 RESID 38 (Q): H 9.025 9.025 7.908 1.117 RESID 39 (G): N 104.000 104.000 116.171 -12.171 RESID 39 (G): C 174.892 174.892 172.714 2.178 RESID 39 (G): CA 45.610 45.610 42.727 2.883 RESID 39 (G): H 8.664 8.664 8.895 -0.231 RESID 40 (W): N 120.355 120.355 120.831 -0.476 RESID 40 (W): HA 5.251 5.251 5.513 -0.262 RESID 40 (W): C 175.702 175.702 176.137 -0.435 RESID 40 (W): CA 56.599 56.599 54.658 1.941 RESID 40 (W): CB 33.358 33.358 32.989 0.369 RESID 40 (W): H 7.938 7.938 8.263 -0.325 RESID 41 (L): N 121.736 121.736 121.780 -0.044 RESID 41 (L): HA 4.967 4.967 4.160 0.807 RESID 41 (L): C 174.893 174.893 177.672 -2.779 RESID 41 (L): CA 52.939 52.939 54.529 -1.590 RESID 41 (L): CB 44.656 44.656 43.425 1.231 RESID 41 (L): H 9.626 9.626 8.569 1.057 RESID 42 (V): N 120.248 120.248 118.377 1.871 RESID 42 (V): HA 4.108 4.108 3.831 0.277 RESID 42 (V): C 173.905 173.905 177.504 -3.599 RESID 42 (V): CA 63.299 63.299 64.594 -1.295 RESID 42 (V): CB 31.762 31.762 31.787 -0.025 RESID 42 (V): H 8.593 8.593 8.544 0.049 RESID 43 (A): N 130.238 130.238 120.578 9.660 RESID 43 (A): HA 5.489 5.489 4.125 1.364 RESID 43 (A): C 174.736 174.736 178.438 -3.702 RESID 43 (A): CA 49.698 49.698 53.082 -3.384 RESID 43 (A): CB 25.126 25.126 19.258 5.868 RESID 43 (A): H 9.080 9.080 7.946 1.134 RESID 44 (E): N 118.066 118.066 119.522 -1.456 RESID 44 (E): HA 5.370 5.370 4.127 1.243 RESID 44 (E): C 176.343 176.343 176.767 -0.424 RESID 44 (E): CA 53.914 53.914 56.990 -3.076 RESID 44 (E): H 9.055 9.055 7.901 1.154 RESID 45 (N): N 118.721 118.721 117.491 1.230 RESID 45 (N): HA 4.820 4.820 4.848 -0.028 RESID 45 (N): C 175.581 175.581 175.464 0.117 RESID 45 (N): CA 52.001 52.001 53.205 -1.204 RESID 45 (N): CB 37.767 37.767 39.178 -1.411 RESID 45 (N): H 8.342 8.342 8.158 0.184 RESID 46 (E): N 120.491 120.491 122.024 -1.533 RESID 46 (E): HA 3.950 3.950 4.572 -0.622 RESID 46 (E): C 177.658 177.658 174.749 2.909 RESID 46 (E): CA 60.138 60.138 55.772 4.366 RESID 46 (E): CB 29.508 29.508 30.854 -1.345 RESID 46 (E): H 8.521 8.521 7.882 0.639 RESID 47 (S): N 109.172 109.172 122.729 -13.557 RESID 47 (S): HA 4.376 4.376 5.079 -0.703 RESID 47 (S): C 175.760 175.760 173.742 2.018 RESID 47 (S): CA 58.349 58.349 57.505 0.844 RESID 47 (S): CB 63.906 63.906 66.233 -2.327 RESID 47 (S): H 8.029 8.029 8.688 -0.659 RESID 48 (G): N 112.365 112.365 112.054 0.311 RESID 48 (G): C 174.289 174.289 171.772 2.517 RESID 48 (G): CA 45.946 45.946 44.584 1.362 RESID 48 (G): H 8.002 8.002 8.898 -0.896 RESID 49 (S): N 116.280 116.280 115.252 1.028 RESID 49 (S): HA 4.387 4.387 5.059 -0.672 RESID 49 (S): C 174.474 174.474 174.279 0.195 RESID 49 (S): CA 58.778 58.778 57.815 0.963 RESID 49 (S): CB 64.138 64.138 64.615 -0.477 RESID 49 (S): H 8.529 8.529 8.113 0.416 RESID 50 (K): N 122.336 122.336 118.355 3.981 RESID 50 (K): HA 4.677 4.677 5.150 -0.473 RESID 50 (K): C 173.788 173.788 173.867 -0.079 RESID 50 (K): CA 55.921 55.921 51.729 4.192 RESID 50 (K): CB 36.662 36.662 34.945 1.717 RESID 50 (K): H 7.879 7.879 9.380 -1.501 RESID 51 (T): HA 5.465 5.465 4.003 1.462 RESID 51 (T): C 173.478 173.478 174.147 -0.669 RESID 51 (T): CA 59.703 59.703 61.350 -1.647 RESID 51 (T): CB 71.505 71.505 69.126 2.379 RESID 52 (G): N 110.609 110.609 111.255 -0.646 RESID 52 (G): C 170.386 170.386 175.945 -5.559 RESID 52 (G): CA 45.377 45.377 46.940 -1.562 RESID 52 (G): H 9.039 9.039 8.562 0.477 RESID 53 (L): N 120.239 120.239 118.874 1.365 RESID 53 (L): HA 5.199 5.199 4.329 0.870 RESID 53 (L): C 177.929 177.929 176.723 1.206 RESID 53 (L): CA 54.618 54.618 56.291 -1.673 RESID 53 (L): CB 44.044 44.044 41.498 2.546 RESID 53 (L): H 9.169 9.169 8.443 0.726 RESID 54 (V): N 111.925 111.925 116.507 -4.582 RESID 54 (V): HA 4.840 4.840 4.467 0.373 RESID 54 (V): C 172.319 172.319 174.559 -2.240 RESID 54 (V): CA 57.190 57.190 61.180 -3.990 RESID 54 (V): CB 34.202 34.202 33.619 0.583 RESID 54 (V): H 9.191 9.191 7.638 1.553 RESID 55 (P): HA 4.113 4.113 5.377 -1.264 RESID 55 (P): C 178.107 178.107 176.157 1.950 RESID 55 (P): CA 61.036 61.036 59.189 1.847 RESID 55 (P): CB 31.430 31.430 34.966 -3.536 RESID 56 (E): N 126.923 126.923 120.768 6.155 RESID 56 (E): HA 3.756 3.756 4.606 -0.850 RESID 56 (E): C 177.586 177.586 175.937 1.649 RESID 56 (E): CA 59.052 59.052 54.823 4.229 RESID 56 (E): CB 30.213 30.213 31.259 -1.046 RESID 56 (E): H 8.503 8.503 8.585 -0.082 RESID 57 (E): N 113.138 113.138 127.712 -14.574 RESID 57 (E): HA 4.335 4.335 4.291 0.044 RESID 57 (E): C 175.950 175.950 177.020 -1.070 RESID 57 (E): CA 57.634 57.634 58.124 -0.490 RESID 57 (E): CB 29.815 29.815 29.120 0.695 RESID 57 (E): H 8.743 8.743 9.000 -0.257 RESID 58 (F): N 116.994 116.994 125.606 -8.612 RESID 58 (F): HA 4.787 4.787 4.529 0.258 RESID 58 (F): C 174.773 174.773 174.692 0.081 RESID 58 (F): CB 38.671 38.671 39.617 -0.946 RESID 58 (F): H 8.002 8.002 7.984 0.018 RESID 59 (V): N 110.037 110.037 123.464 -13.427 RESID 59 (V): HA 5.410 5.410 4.446 0.964 RESID 59 (V): C 173.781 173.781 174.316 -0.535 RESID 59 (V): CA 57.922 57.922 59.751 -1.829 RESID 59 (V): CB 35.172 35.172 34.478 0.694 RESID 59 (V): H 7.328 7.328 8.237 -0.909 RESID 60 (S): HA 4.711 4.711 4.449 0.262 RESID 60 (S): C 174.901 174.901 173.914 0.987 RESID 60 (S): CA 55.416 55.416 59.570 -4.154 RESID 60 (S): CB 64.846 64.846 63.886 0.960 RESID 61 (Y): N 126.709 126.709 116.273 10.436 RESID 61 (Y): HA 4.574 4.574 4.672 -0.098 RESID 61 (Y): C 176.232 176.232 174.210 2.022 RESID 61 (Y): CA 59.240 59.240 58.080 1.160 RESID 61 (Y): CB 37.986 37.986 39.116 -1.130 RESID 61 (Y): H 8.560 8.560 8.271 0.289 RESID 62 (I): N 122.059 122.059 120.437 1.622 RESID 62 (I): HA 4.243 4.243 4.540 -0.297 RESID 62 (I): C 175.812 175.812 175.560 0.252 RESID 62 (I): CA 60.630 60.630 60.297 0.333 RESID 62 (I): CB 39.160 39.160 39.328 -0.168 RESID 62 (I): H 8.303 8.303 7.560 0.743 N HA C CA CB H RESID 3 (F): -0.989 -0.794 1.151 1.410 -1.490 -0.433 RESID 4 (I): 6.693 -0.480 2.374 1.304 -2.159 -1.084 RESID 5 (P): 2.261 -1.167 0.979 3.023 -5.215 -0.301 RESID 6 (S): -7.430 -0.367 -1.333 0.666 3.655 0.316 RESID 7 (R): -0.320 1.162 -0.309 -1.861 2.649 -1.027 RESID 8 (A): 10.744 0.699 -2.838 1.507 1.718 2.059 RESID 9 (A): -2.049 -0.922 -0.262 -4.683 2.842 0.520 RESID 10 (P): 1.314 -0.441 3.276 0.930 -3.356 0.541 RESID 11 (K): 1.627 0.069 1.252 5.661 -0.326 0.334 RESID 12 (P): ----- -0.855 -1.021 ----- 3.082 ----- RESID 13 (P): -2.600 -0.218 0.259 1.446 -0.913 -0.713 RESID 14 (S): 2.447 -0.308 -2.517 -0.883 1.972 0.480 RESID 15 (E): 9.613 0.256 -2.549 -5.869 0.940 -0.357 RESID 16 (A): ----- -0.030 1.107 0.007 2.013 0.347 RESID 17 (E): 0.101 -0.319 -0.173 0.029 -0.269 1.423 RESID 18 (N): -5.380 -0.276 1.192 0.629 2.157 -2.040 RESID 19 (D): -0.958 -0.429 -0.116 1.859 -1.146 0.263 RESID 20 (N): -3.942 -0.414 0.380 ----- -5.809 -1.074 RESID 21 (E): -3.292 0.169 -0.010 -0.404 0.163 -0.871 RESID 22 (L): 0.012 0.437 -4.795 -3.001 2.758 -0.084 RESID 23 (R): -4.258 0.329 0.379 1.386 ----- -0.966 RESID 24 (L): -0.531 0.423 0.317 -1.423 2.831 0.449 RESID 25 (A): 4.692 0.401 -0.283 -0.867 1.075 0.475 RESID 26 (E): 4.038 -1.792 2.824 4.956 -4.161 -0.017 RESID 27 (G): 6.206 ----- -0.276 1.952 ----- 0.306 RESID 28 (D): -2.816 -0.179 -2.049 2.637 3.991 -0.171 RESID 29 (I): -7.159 0.744 0.895 -5.981 -1.708 -0.051 RESID 30 (V): 4.814 0.492 0.128 -2.674 2.435 1.398 RESID 31 (F): -4.273 0.355 1.048 -1.331 1.261 0.056 RESID 32 (I): -1.836 -0.127 0.006 -1.886 -5.636 0.770 RESID 33 (S): 9.199 0.433 0.859 0.967 ----- 1.072 RESID 34 (Y): -0.553 0.620 -3.059 -1.939 3.640 -1.302 RESID 35 (K): 8.484 0.861 0.177 -0.559 ----- 0.264 RESID 36 (H): 10.126 -0.158 2.164 3.576 0.852 0.391 RESID 37 (G): -3.438 ----- 0.035 -0.225 ----- -1.180 RESID 38 (Q): -9.774 -0.642 0.807 1.552 0.651 1.117 RESID 39 (G): -12.171 ----- 2.178 2.883 ----- -0.231 RESID 40 (W): -0.476 -0.262 -0.435 1.941 0.369 -0.325 RESID 41 (L): -0.044 0.807 -2.779 -1.590 1.231 1.057 RESID 42 (V): 1.871 0.277 -3.599 -1.295 -0.025 0.049 RESID 43 (A): 9.660 1.364 -3.702 -3.384 5.868 1.134 RESID 44 (E): -1.456 1.243 -0.424 -3.076 ----- 1.154 RESID 45 (N): 1.230 -0.028 0.117 -1.204 -1.411 0.184 RESID 46 (E): -1.533 -0.622 2.909 4.366 -1.345 0.639 RESID 47 (S): -13.557 -0.703 2.018 0.844 -2.327 -0.659 RESID 48 (G): 0.311 ----- 2.517 1.362 ----- -0.896 RESID 49 (S): 1.028 -0.672 0.195 0.963 -0.477 0.416 RESID 50 (K): 3.981 -0.473 -0.079 4.192 1.717 -1.501 RESID 51 (T): ----- 1.462 -0.669 -1.647 2.379 ----- RESID 52 (G): -0.646 ----- -5.559 -1.562 ----- 0.477 RESID 53 (L): 1.365 0.870 1.206 -1.673 2.546 0.726 RESID 54 (V): -4.582 0.373 -2.240 -3.990 0.583 1.553 RESID 55 (P): ----- -1.264 1.950 1.847 -3.536 ----- RESID 56 (E): 6.155 -0.850 1.649 4.229 -1.046 -0.082 RESID 57 (E): -14.574 0.044 -1.070 -0.490 0.695 -0.257 RESID 58 (F): -8.612 0.258 0.081 ----- -0.946 0.018 RESID 59 (V): -13.427 0.964 -0.535 -1.829 0.694 -0.909 RESID 60 (S): ----- 0.262 0.987 -4.154 0.960 ----- RESID 61 (Y): 10.436 -0.098 2.022 1.160 -1.130 0.289 RESID 62 (I): 1.622 -0.297 0.252 0.333 -0.168 0.743 DATA CS_STAT_INFO N RMS: 6.050 ppm Count: 56 Average Difference: 0.209 +/- 6.101 ppm DATA CS_STAT_INFO HA RMS: 0.656 ppm Count: 79 Average Difference: 0.078 +/- 0.656 ppm DATA CS_STAT_INFO C RMS: 1.852 ppm Count: 61 Average Difference: 0.047 +/- 1.867 ppm DATA CS_STAT_INFO CA RMS: 2.557 ppm Count: 58 Average Difference: -0.012 +/- 2.580 ppm DATA CS_STAT_INFO CB RMS: 2.487 ppm Count: 52 Average Difference: -0.238 +/- 2.500 ppm DATA CS_STAT_INFO HN RMS: 0.835 ppm Count: 65 Average Difference: -0.117 +/- 0.833 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.410 125.410 124.530 0.880 RESID 2 (K): HA 4.118 4.118 4.559 -0.441 RESID 2 (K): C 176.439 176.439 176.325 0.114 RESID 2 (K): CA 51.573 51.573 50.947 0.626 RESID 2 (K): CB 20.200 20.200 20.898 -0.698 RESID 2 (K): H 8.079 8.079 7.854 0.225 RESID 3 (F): N 123.092 123.092 124.095 -1.003 RESID 3 (F): HA 4.421 4.421 5.157 -0.737 RESID 3 (F): C 175.856 175.856 174.723 1.133 RESID 3 (F): CA 61.665 61.665 60.376 1.290 RESID 3 (F): CB 38.611 38.611 39.936 -1.325 RESID 3 (F): H 8.251 8.251 8.695 -0.444 RESID 4 (I): N 125.149 125.149 118.196 6.953 RESID 4 (I): HA 4.215 4.215 4.521 -0.306 RESID 4 (I): C 175.190 175.190 172.860 2.330 RESID 4 (I): CA 62.779 62.779 61.485 1.294 RESID 4 (I): CB 33.532 33.532 35.679 -2.147 RESID 4 (I): H 7.775 7.775 8.904 -1.129 RESID 5 (P): N 121.258 121.258 118.868 2.390 RESID 5 (P): HA 3.759 3.759 5.022 -1.263 RESID 5 (P): C 174.455 174.455 173.490 0.965 RESID 5 (P): CA 53.340 53.340 49.494 3.846 RESID 5 (P): CB 37.870 37.870 42.719 -4.849 RESID 5 (P): H 8.238 8.238 8.552 -0.314 RESID 6 (S): N 118.930 118.930 126.940 -8.010 RESID 6 (S): HA 4.439 4.439 4.740 -0.301 RESID 6 (S): C 174.756 174.756 176.156 -1.400 RESID 6 (S): CA 55.269 55.269 54.727 0.542 RESID 6 (S): CB 31.970 31.970 28.299 3.671 RESID 6 (S): H 9.042 9.042 8.686 0.356 RESID 7 (R): N 124.908 124.908 125.259 -0.351 RESID 7 (R): HA 4.998 4.998 3.834 1.164 RESID 7 (R): C 175.313 175.313 175.646 -0.333 RESID 7 (R): CA 56.469 56.469 58.409 -1.940 RESID 7 (R): CB 32.540 32.540 29.936 2.604 RESID 7 (R): H 7.601 7.601 8.653 -1.052 RESID 8 (A): N 126.210 126.210 116.105 10.105 RESID 8 (A): HA 4.990 4.990 4.253 0.737 RESID 8 (A): C 173.314 173.314 175.522 -2.208 RESID 8 (A): CA 50.770 50.770 49.279 1.491 RESID 8 (A): CB 23.215 23.215 21.268 1.947 RESID 8 (A): H 9.198 9.198 7.218 1.980 RESID 9 (A): N 117.480 117.480 119.994 -2.514 RESID 9 (A): HA 3.604 3.604 4.537 -0.933 RESID 9 (A): C 174.805 174.805 174.597 0.208 RESID 9 (A): CA 57.825 57.825 62.331 -4.506 RESID 9 (A): CB 35.157 35.157 32.214 2.943 RESID 9 (A): H 8.571 8.571 8.239 0.332 RESID 10 (P): N 127.491 127.491 125.886 1.605 RESID 10 (P): HA 4.469 4.469 4.892 -0.423 RESID 10 (P): C 178.703 178.703 175.124 3.579 RESID 10 (P): CA 51.821 51.821 51.048 0.773 RESID 10 (P): CB 20.197 20.197 23.441 -3.244 RESID 10 (P): H 9.208 9.208 8.668 0.540 RESID 11 (K): N 127.224 127.224 125.512 1.712 RESID 11 (K): HA 4.547 4.547 4.416 0.131 RESID 11 (K): C 175.084 175.084 173.799 1.285 RESID 11 (K): CA 55.345 55.345 49.641 5.704 RESID 11 (K): CB 43.437 43.437 43.701 -0.264 RESID 11 (K): H 8.270 8.270 8.023 0.247 RESID 12 (P): HA 3.755 3.755 4.376 -0.621 RESID 12 (P): C 173.503 173.503 174.025 -0.522 RESID 12 (P): CB 42.787 42.787 39.669 3.119 RESID 13 (P): N 117.819 117.819 120.321 -2.502 RESID 13 (P): HA 4.318 4.318 4.449 -0.131 RESID 13 (P): C 175.940 175.940 175.977 -0.037 RESID 13 (P): CA 54.569 54.569 53.536 1.033 RESID 13 (P): CB 41.489 41.489 42.206 -0.717 RESID 13 (P): H 8.361 8.361 8.719 -0.358 RESID 14 (S): N 122.300 122.300 119.395 2.905 RESID 14 (S): HA 4.361 4.361 4.652 -0.291 RESID 14 (S): C 172.522 172.522 175.028 -2.506 RESID 14 (S): CA 56.389 56.389 57.309 -0.920 RESID 14 (S): CB 42.864 42.864 40.761 2.103 RESID 14 (S): H 8.138 8.138 7.660 0.478 RESID 15 (E): N 128.991 128.991 119.392 9.599 RESID 15 (E): HA 4.687 4.687 4.397 0.290 RESID 15 (E): C 172.941 172.941 175.565 -2.624 RESID 15 (E): CA 51.415 51.415 57.483 -6.068 RESID 15 (E): CB 30.190 30.190 29.419 0.771 RESID 15 (E): H 8.234 8.234 8.595 -0.361 RESID 16 (A): HA 4.301 4.301 4.337 -0.036 RESID 16 (A): C 177.175 177.175 176.089 1.086 RESID 16 (A): CA 62.599 62.599 62.531 0.068 RESID 16 (A): CB 34.485 34.485 32.309 2.176 RESID 16 (A): H 8.263 8.263 7.937 0.326 RESID 17 (E): N 119.882 119.882 120.049 -0.167 RESID 17 (E): HA 4.379 4.379 4.594 -0.215 RESID 17 (E): C 175.065 175.065 175.274 -0.209 RESID 17 (E): CA 55.581 55.581 55.326 0.255 RESID 17 (E): CB 31.777 31.777 31.921 -0.144 RESID 17 (E): H 8.952 8.952 7.562 1.390 RESID 18 (N): N 114.565 114.565 119.803 -5.238 RESID 18 (N): HA 4.870 4.870 5.125 -0.255 RESID 18 (N): C 175.256 175.256 174.538 0.718 RESID 18 (N): CA 51.950 51.950 51.736 0.214 RESID 18 (N): CB 43.446 43.446 41.212 2.234 RESID 18 (N): H 7.177 7.177 8.930 -1.753 RESID 19 (D): N 120.622 120.622 121.414 -0.792 RESID 19 (D): HA 4.512 4.512 4.702 -0.190 RESID 19 (D): C 175.848 175.848 175.545 0.303 RESID 19 (D): CA 56.450 56.450 54.490 1.960 RESID 19 (D): CB 40.659 40.659 41.866 -1.207 RESID 19 (D): H 8.753 8.753 8.485 0.268 RESID 20 (N): N 115.197 115.197 117.637 -2.440 RESID 20 (N): HA 4.765 4.765 5.146 -0.381 RESID 20 (N): C 174.017 174.017 173.704 0.313 RESID 20 (N): CB 37.418 37.418 43.403 -5.985 RESID 20 (N): H 8.124 8.124 8.723 -0.599 RESID 21 (E): N 119.591 119.591 124.057 -4.466 RESID 21 (E): HA 4.849 4.849 4.781 0.068 RESID 21 (E): C 174.638 174.638 174.624 0.014 RESID 21 (E): CA 54.545 54.545 55.341 -0.796 RESID 21 (E): CB 31.708 31.708 32.035 -0.327 RESID 21 (E): H 7.453 7.453 8.765 -1.312 RESID 22 (L): N 126.694 126.694 126.542 0.152 RESID 22 (L): HA 4.355 4.355 3.934 0.421 RESID 22 (L): C 173.258 173.258 178.089 -4.831 RESID 22 (L): CA 53.448 53.448 56.446 -2.998 RESID 22 (L): CB 44.350 44.350 41.603 2.747 RESID 22 (L): H 8.765 8.765 8.826 -0.061 RESID 23 (R): N 123.640 123.640 127.888 -4.248 RESID 23 (R): HA 4.176 4.176 3.841 0.335 RESID 23 (R): C 176.038 176.038 175.593 0.445 RESID 23 (R): CA 57.119 57.119 55.749 1.369 RESID 23 (R): H 8.023 8.023 8.997 -0.974 RESID 24 (L): N 122.047 122.047 122.444 -0.397 RESID 24 (L): HA 4.926 4.926 4.522 0.404 RESID 24 (L): C 176.320 176.320 175.975 0.345 RESID 24 (L): CA 53.589 53.589 54.838 -1.249 RESID 24 (L): CB 45.841 45.841 43.085 2.756 RESID 24 (L): H 8.686 8.686 8.273 0.413 RESID 25 (A): N 127.826 127.826 123.924 3.902 RESID 25 (A): HA 5.050 5.050 4.590 0.460 RESID 25 (A): C 176.497 176.497 176.411 0.086 RESID 25 (A): CA 49.736 49.736 50.361 -0.625 RESID 25 (A): CB 20.767 20.767 19.617 1.150 RESID 25 (A): H 8.747 8.747 8.247 0.500 RESID 26 (E): N 121.396 121.396 117.209 4.187 RESID 26 (E): HA 3.191 3.191 4.930 -1.739 RESID 26 (E): C 177.095 177.095 174.346 2.749 RESID 26 (E): CA 58.455 58.455 53.359 5.096 RESID 26 (E): CB 29.440 29.440 33.268 -3.828 RESID 26 (E): H 8.756 8.756 8.695 0.061 RESID 27 (G): N 115.237 115.237 108.906 6.331 RESID 27 (G): C 174.571 174.571 174.773 -0.202 RESID 27 (G): CA 44.776 44.776 42.956 1.820 RESID 27 (G): H 8.878 8.878 8.574 0.304 RESID 28 (D): N 122.805 122.805 125.861 -3.056 RESID 28 (D): HA 4.482 4.482 4.620 -0.138 RESID 28 (D): C 174.781 174.781 176.750 -1.969 RESID 28 (D): CA 55.493 55.493 52.905 2.588 RESID 28 (D): CB 41.734 41.734 37.925 3.809 RESID 28 (D): H 8.655 8.655 8.827 -0.172 RESID 29 (I): N 120.912 120.912 127.946 -7.034 RESID 29 (I): HA 4.909 4.909 4.160 0.749 RESID 29 (I): C 176.392 176.392 175.492 0.900 RESID 29 (I): CA 58.935 58.935 65.217 -6.282 RESID 29 (I): CB 37.610 37.610 39.370 -1.760 RESID 29 (I): H 8.484 8.484 8.513 -0.029 RESID 30 (V): N 118.766 118.766 114.733 4.033 RESID 30 (V): HA 4.844 4.844 4.368 0.476 RESID 30 (V): C 173.455 173.455 173.435 0.020 RESID 30 (V): CA 58.135 58.135 60.944 -2.809 RESID 30 (V): CB 35.470 35.470 33.187 2.283 RESID 30 (V): H 8.840 8.840 7.464 1.376 RESID 31 (F): N 118.993 118.993 124.534 -5.541 RESID 31 (F): HA 4.966 4.966 4.569 0.397 RESID 31 (F): C 175.600 175.600 174.600 1.000 RESID 31 (F): CA 56.697 56.697 58.117 -1.419 RESID 31 (F): CB 41.170 41.170 39.811 1.359 RESID 31 (F): H 8.961 8.961 8.663 0.298 RESID 32 (I): N 124.714 124.714 126.227 -1.513 RESID 32 (I): HA 4.370 4.370 4.470 -0.100 RESID 32 (I): C 175.776 175.776 175.647 0.129 RESID 32 (I): CA 58.549 58.549 60.473 -1.924 RESID 32 (I): CB 36.035 36.035 41.645 -5.610 RESID 32 (I): H 9.043 9.043 8.222 0.821 RESID 33 (S): N 124.251 124.251 115.563 8.688 RESID 33 (S): HA 4.630 4.630 4.125 0.505 RESID 33 (S): C 175.353 175.353 174.505 0.848 RESID 33 (S): CA 59.396 59.396 58.654 0.742 RESID 33 (S): H 9.128 9.128 8.081 1.047 RESID 34 (Y): N 114.956 114.956 115.351 -0.395 RESID 34 (Y): HA 4.848 4.848 4.253 0.595 RESID 34 (Y): C 172.582 172.582 176.040 -3.458 RESID 34 (Y): CA 57.122 57.122 59.216 -2.094 RESID 34 (Y): CB 40.260 40.260 36.686 3.574 RESID 34 (Y): H 7.457 7.457 8.805 -1.348 RESID 35 (K): N 122.237 122.237 113.729 8.508 RESID 35 (K): HA 4.599 4.599 3.724 0.875 RESID 35 (K): C 175.174 175.174 175.063 0.111 RESID 35 (K): CA 55.747 55.747 56.279 -0.532 RESID 35 (K): H 8.697 8.697 8.480 0.217 RESID 36 (H): N 127.413 127.413 117.437 9.976 RESID 36 (H): HA 4.652 4.652 4.979 -0.327 RESID 36 (H): C 175.918 175.918 173.862 2.056 RESID 36 (H): CA 58.334 58.334 54.547 3.787 RESID 36 (H): CB 32.782 32.782 31.994 0.788 RESID 36 (H): H 8.122 8.122 7.688 0.434 RESID 37 (G): N 105.500 105.500 108.692 -3.192 RESID 37 (G): C 174.073 174.073 174.355 -0.282 RESID 37 (G): CA 43.784 43.784 44.009 -0.225 RESID 37 (G): H 8.000 8.000 9.286 -1.286 RESID 38 (Q): N 114.228 114.228 123.522 -9.294 RESID 38 (Q): HA 4.091 4.091 4.711 -0.620 RESID 38 (Q): C 175.546 175.546 174.843 0.703 RESID 38 (Q): CA 56.938 56.938 55.978 0.960 RESID 38 (Q): CB 27.560 27.560 27.788 -0.228 RESID 38 (Q): H 9.025 9.025 7.780 1.245 RESID 39 (G): N 104.000 104.000 115.934 -11.934 RESID 39 (G): C 174.892 174.892 172.501 2.391 RESID 39 (G): CA 45.610 45.610 42.871 2.739 RESID 39 (G): H 8.664 8.664 8.934 -0.270 RESID 40 (W): N 120.355 120.355 119.879 0.476 RESID 40 (W): HA 5.251 5.251 5.459 -0.208 RESID 40 (W): C 175.702 175.702 176.084 -0.382 RESID 40 (W): CA 56.599 56.599 54.737 1.861 RESID 40 (W): CB 33.358 33.358 33.085 0.273 RESID 40 (W): H 7.938 7.938 8.259 -0.321 RESID 41 (L): N 121.736 121.736 121.740 -0.004 RESID 41 (L): HA 4.967 4.967 4.147 0.820 RESID 41 (L): C 174.893 174.893 177.708 -2.815 RESID 41 (L): CA 52.939 52.939 54.529 -1.590 RESID 41 (L): CB 44.656 44.656 43.434 1.222 RESID 41 (L): H 9.626 9.626 8.493 1.133 RESID 42 (V): N 120.248 120.248 118.186 2.062 RESID 42 (V): HA 4.108 4.108 3.833 0.275 RESID 42 (V): C 173.905 173.905 177.453 -3.548 RESID 42 (V): CA 63.299 63.299 64.985 -1.686 RESID 42 (V): CB 31.762 31.762 31.511 0.251 RESID 42 (V): H 8.593 8.593 8.564 0.029 RESID 43 (A): N 130.238 130.238 120.551 9.687 RESID 43 (A): HA 5.489 5.489 4.146 1.343 RESID 43 (A): C 174.736 174.736 178.523 -3.787 RESID 43 (A): CA 49.698 49.698 53.556 -3.857 RESID 43 (A): CB 25.126 25.126 19.299 5.827 RESID 43 (A): H 9.080 9.080 7.923 1.157 RESID 44 (E): N 118.066 118.066 119.916 -1.850 RESID 44 (E): HA 5.370 5.370 4.119 1.251 RESID 44 (E): C 176.343 176.343 175.960 0.383 RESID 44 (E): CA 53.914 53.914 57.162 -3.248 RESID 44 (E): H 9.055 9.055 7.816 1.239 RESID 45 (N): N 118.721 118.721 117.468 1.253 RESID 45 (N): HA 4.820 4.820 4.812 0.008 RESID 45 (N): C 175.581 175.581 175.015 0.566 RESID 45 (N): CA 52.001 52.001 52.666 -0.665 RESID 45 (N): CB 37.767 37.767 38.933 -1.166 RESID 45 (N): H 8.342 8.342 8.189 0.153 RESID 46 (E): N 120.491 120.491 121.172 -0.681 RESID 46 (E): HA 3.950 3.950 4.619 -0.669 RESID 46 (E): C 177.658 177.658 174.694 2.964 RESID 46 (E): CA 60.138 60.138 55.835 4.303 RESID 46 (E): CB 29.508 29.508 31.799 -2.291 RESID 46 (E): H 8.521 8.521 7.796 0.725 RESID 47 (S): N 109.172 109.172 120.497 -11.325 RESID 47 (S): HA 4.376 4.376 5.121 -0.745 RESID 47 (S): C 175.760 175.760 173.634 2.126 RESID 47 (S): CA 58.349 58.349 57.039 1.310 RESID 47 (S): CB 63.906 63.906 66.615 -2.709 RESID 47 (S): H 8.029 8.029 8.573 -0.544 RESID 48 (G): N 112.365 112.365 110.963 1.402 RESID 48 (G): C 174.289 174.289 171.812 2.477 RESID 48 (G): CA 45.946 45.946 45.173 0.773 RESID 48 (G): H 8.002 8.002 9.064 -1.062 RESID 49 (S): N 116.280 116.280 115.340 0.940 RESID 49 (S): HA 4.387 4.387 4.984 -0.597 RESID 49 (S): C 174.474 174.474 174.527 -0.053 RESID 49 (S): CA 58.778 58.778 57.716 1.062 RESID 49 (S): CB 64.138 64.138 64.455 -0.317 RESID 49 (S): H 8.529 8.529 8.235 0.294 RESID 50 (K): N 122.336 122.336 116.115 6.221 RESID 50 (K): HA 4.677 4.677 5.256 -0.579 RESID 50 (K): C 173.788 173.788 174.181 -0.393 RESID 50 (K): CA 55.921 55.921 51.950 3.971 RESID 50 (K): CB 36.662 36.662 35.373 1.289 RESID 50 (K): H 7.879 7.879 9.209 -1.330 RESID 51 (T): HA 5.465 5.465 4.004 1.461 RESID 51 (T): C 173.478 173.478 173.740 -0.262 RESID 51 (T): CA 59.703 59.703 61.362 -1.659 RESID 51 (T): CB 71.505 71.505 69.153 2.352 RESID 52 (G): N 110.609 110.609 111.436 -0.827 RESID 52 (G): C 170.386 170.386 176.147 -5.761 RESID 52 (G): CA 45.377 45.377 47.023 -1.646 RESID 52 (G): H 9.039 9.039 8.151 0.888 RESID 53 (L): N 120.239 120.239 118.417 1.822 RESID 53 (L): HA 5.199 5.199 4.329 0.870 RESID 53 (L): C 177.929 177.929 176.813 1.116 RESID 53 (L): CA 54.618 54.618 56.307 -1.689 RESID 53 (L): CB 44.044 44.044 41.737 2.307 RESID 53 (L): H 9.169 9.169 8.469 0.700 RESID 54 (V): N 111.925 111.925 115.889 -3.964 RESID 54 (V): HA 4.840 4.840 4.438 0.402 RESID 54 (V): C 172.319 172.319 174.687 -2.368 RESID 54 (V): CA 57.190 57.190 61.241 -4.051 RESID 54 (V): CB 34.202 34.202 33.786 0.416 RESID 54 (V): H 9.191 9.191 7.621 1.570 RESID 55 (P): HA 4.113 4.113 5.340 -1.227 RESID 55 (P): C 178.107 178.107 176.328 1.779 RESID 55 (P): CA 61.036 61.036 60.416 0.620 RESID 55 (P): CB 31.430 31.430 34.942 -3.512 RESID 56 (E): N 126.923 126.923 120.418 6.505 RESID 56 (E): HA 3.756 3.756 4.704 -0.948 RESID 56 (E): C 177.586 177.586 176.227 1.359 RESID 56 (E): CA 59.052 59.052 55.023 4.029 RESID 56 (E): CB 30.213 30.213 31.567 -1.354 RESID 56 (E): H 8.503 8.503 8.618 -0.115 RESID 57 (E): N 113.138 113.138 127.773 -14.635 RESID 57 (E): HA 4.335 4.335 4.281 0.054 RESID 57 (E): C 175.950 175.950 177.110 -1.160 RESID 57 (E): CA 57.634 57.634 58.129 -0.495 RESID 57 (E): CB 29.815 29.815 29.654 0.161 RESID 57 (E): H 8.743 8.743 8.974 -0.231 RESID 58 (F): N 116.994 116.994 124.474 -7.480 RESID 58 (F): HA 4.787 4.787 4.635 0.152 RESID 58 (F): C 174.773 174.773 174.697 0.076 RESID 58 (F): CB 38.671 38.671 40.197 -1.526 RESID 58 (F): H 8.002 8.002 8.012 -0.010 RESID 59 (V): N 110.037 110.037 122.704 -12.667 RESID 59 (V): HA 5.410 5.410 4.438 0.972 RESID 59 (V): C 173.781 173.781 174.282 -0.501 RESID 59 (V): CA 57.922 57.922 59.947 -2.025 RESID 59 (V): CB 35.172 35.172 34.331 0.841 RESID 59 (V): H 7.328 7.328 8.289 -0.961 RESID 60 (S): HA 4.711 4.711 4.449 0.262 RESID 60 (S): C 174.901 174.901 174.077 0.824 RESID 60 (S): CA 55.416 55.416 59.680 -4.264 RESID 60 (S): CB 64.846 64.846 63.877 0.969 RESID 61 (Y): N 126.709 126.709 116.278 10.431 RESID 61 (Y): HA 4.574 4.574 4.677 -0.103 RESID 61 (Y): C 176.232 176.232 174.129 2.103 RESID 61 (Y): CA 59.240 59.240 58.134 1.106 RESID 61 (Y): CB 37.986 37.986 38.745 -0.759 RESID 61 (Y): H 8.560 8.560 8.169 0.391 RESID 62 (I): N 122.059 122.059 119.403 2.656 RESID 62 (I): HA 4.243 4.243 4.579 -0.336 RESID 62 (I): C 175.812 175.812 175.370 0.442 RESID 62 (I): CA 60.630 60.630 60.327 0.303 RESID 62 (I): CB 39.160 39.160 40.287 -1.127 RESID 62 (I): H 8.303 8.303 7.568 0.735 N HA C CA CB H RESID 3 (F): -1.003 -0.737 1.133 1.290 -1.325 -0.444 RESID 4 (I): 6.953 -0.306 2.330 1.294 -2.147 -1.129 RESID 5 (P): 2.390 -1.263 0.965 3.846 -4.849 -0.314 RESID 6 (S): -8.010 -0.301 -1.400 0.542 3.671 0.356 RESID 7 (R): -0.351 1.164 -0.333 -1.940 2.604 -1.052 RESID 8 (A): 10.105 0.737 -2.208 1.491 1.947 1.980 RESID 9 (A): -2.514 -0.933 0.208 -4.506 2.943 0.332 RESID 10 (P): 1.605 -0.423 3.579 0.773 -3.244 0.540 RESID 11 (K): 1.712 0.131 1.285 5.704 -0.264 0.247 RESID 12 (P): ----- -0.621 -0.522 ----- 3.119 ----- RESID 13 (P): -2.502 -0.131 -0.037 1.033 -0.717 -0.358 RESID 14 (S): 2.905 -0.291 -2.506 -0.920 2.103 0.478 RESID 15 (E): 9.599 0.290 -2.624 -6.068 0.771 -0.361 RESID 16 (A): ----- -0.036 1.086 0.068 2.176 0.326 RESID 17 (E): -0.167 -0.215 -0.209 0.255 -0.144 1.390 RESID 18 (N): -5.238 -0.255 0.718 0.214 2.234 -1.753 RESID 19 (D): -0.792 -0.190 0.303 1.960 -1.207 0.268 RESID 20 (N): -2.440 -0.381 0.313 ----- -5.985 -0.599 RESID 21 (E): -4.466 0.068 0.014 -0.796 -0.327 -1.312 RESID 22 (L): 0.152 0.421 -4.831 -2.998 2.747 -0.061 RESID 23 (R): -4.248 0.335 0.445 1.369 ----- -0.974 RESID 24 (L): -0.397 0.404 0.345 -1.249 2.756 0.413 RESID 25 (A): 3.902 0.460 0.086 -0.625 1.150 0.500 RESID 26 (E): 4.187 -1.739 2.749 5.096 -3.828 0.061 RESID 27 (G): 6.331 ----- -0.202 1.820 ----- 0.304 RESID 28 (D): -3.056 -0.138 -1.969 2.588 3.809 -0.172 RESID 29 (I): -7.034 0.749 0.900 -6.282 -1.760 -0.029 RESID 30 (V): 4.033 0.476 0.020 -2.809 2.283 1.376 RESID 31 (F): -5.541 0.397 1.000 -1.419 1.359 0.298 RESID 32 (I): -1.513 -0.100 0.129 -1.924 -5.610 0.821 RESID 33 (S): 8.688 0.505 0.848 0.742 ----- 1.047 RESID 34 (Y): -0.395 0.595 -3.458 -2.094 3.574 -1.348 RESID 35 (K): 8.508 0.875 0.111 -0.532 ----- 0.217 RESID 36 (H): 9.976 -0.327 2.056 3.787 0.788 0.434 RESID 37 (G): -3.192 ----- -0.282 -0.225 ----- -1.286 RESID 38 (Q): -9.294 -0.620 0.703 0.960 -0.228 1.245 RESID 39 (G): -11.934 ----- 2.391 2.739 ----- -0.270 RESID 40 (W): 0.476 -0.208 -0.382 1.861 0.273 -0.321 RESID 41 (L): -0.004 0.820 -2.815 -1.590 1.222 1.133 RESID 42 (V): 2.062 0.275 -3.548 -1.686 0.251 0.029 RESID 43 (A): 9.687 1.343 -3.787 -3.857 5.827 1.157 RESID 44 (E): -1.850 1.251 0.383 -3.248 ----- 1.239 RESID 45 (N): 1.253 0.008 0.566 -0.665 -1.166 0.153 RESID 46 (E): -0.681 -0.669 2.964 4.303 -2.291 0.725 RESID 47 (S): -11.325 -0.745 2.126 1.310 -2.709 -0.544 RESID 48 (G): 1.402 ----- 2.477 0.773 ----- -1.062 RESID 49 (S): 0.940 -0.597 -0.053 1.062 -0.317 0.294 RESID 50 (K): 6.221 -0.579 -0.393 3.971 1.289 -1.330 RESID 51 (T): ----- 1.461 -0.262 -1.659 2.352 ----- RESID 52 (G): -0.827 ----- -5.761 -1.646 ----- 0.888 RESID 53 (L): 1.822 0.870 1.116 -1.689 2.307 0.700 RESID 54 (V): -3.964 0.402 -2.368 -4.051 0.416 1.570 RESID 55 (P): ----- -1.227 1.779 0.620 -3.512 ----- RESID 56 (E): 6.505 -0.948 1.359 4.029 -1.354 -0.115 RESID 57 (E): -14.635 0.054 -1.160 -0.495 0.161 -0.231 RESID 58 (F): -7.480 0.152 0.076 ----- -1.526 -0.010 RESID 59 (V): -12.667 0.972 -0.501 -2.025 0.841 -0.961 RESID 60 (S): ----- 0.262 0.824 -4.264 0.969 ----- RESID 61 (Y): 10.431 -0.103 2.103 1.106 -0.759 0.391 RESID 62 (I): 2.656 -0.336 0.442 0.303 -1.127 0.735 DATA CS_STAT_INFO N RMS: 5.920 ppm Count: 56 Average Difference: 0.038 +/- 5.973 ppm DATA CS_STAT_INFO HA RMS: 0.647 ppm Count: 79 Average Difference: 0.056 +/- 0.649 ppm DATA CS_STAT_INFO C RMS: 1.863 ppm Count: 61 Average Difference: 0.026 +/- 1.878 ppm DATA CS_STAT_INFO CA RMS: 2.590 ppm Count: 58 Average Difference: 0.064 +/- 2.612 ppm DATA CS_STAT_INFO CB RMS: 2.477 ppm Count: 52 Average Difference: -0.170 +/- 2.495 ppm DATA CS_STAT_INFO HN RMS: 0.830 ppm Count: 65 Average Difference: -0.129 +/- 0.826 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.410 125.410 123.780 1.630 RESID 2 (K): HA 4.118 4.118 4.577 -0.459 RESID 2 (K): C 176.439 176.439 176.120 0.319 RESID 2 (K): CA 51.573 51.573 51.062 0.511 RESID 2 (K): CB 20.200 20.200 20.872 -0.672 RESID 2 (K): H 8.079 8.079 7.776 0.303 RESID 3 (F): N 123.092 123.092 125.068 -1.976 RESID 3 (F): HA 4.421 4.421 5.089 -0.668 RESID 3 (F): C 175.856 175.856 174.883 0.973 RESID 3 (F): CA 61.665 61.665 60.929 0.736 RESID 3 (F): CB 38.611 38.611 39.400 -0.789 RESID 3 (F): H 8.251 8.251 8.804 -0.553 RESID 4 (I): N 125.149 125.149 118.293 6.856 RESID 4 (I): HA 4.215 4.215 4.587 -0.372 RESID 4 (I): C 175.190 175.190 172.870 2.320 RESID 4 (I): CA 62.779 62.779 61.605 1.174 RESID 4 (I): CB 33.532 33.532 35.611 -2.079 RESID 4 (I): H 7.775 7.775 8.841 -1.066 RESID 5 (P): N 121.258 121.258 118.736 2.522 RESID 5 (P): HA 3.759 3.759 5.041 -1.282 RESID 5 (P): C 174.455 174.455 173.447 1.008 RESID 5 (P): CA 53.340 53.340 49.364 3.976 RESID 5 (P): CB 37.870 37.870 42.876 -5.005 RESID 5 (P): H 8.238 8.238 8.703 -0.465 RESID 6 (S): N 118.930 118.930 126.760 -7.830 RESID 6 (S): HA 4.439 4.439 4.767 -0.328 RESID 6 (S): C 174.756 174.756 176.090 -1.334 RESID 6 (S): CA 55.269 55.269 54.649 0.620 RESID 6 (S): CB 31.970 31.970 28.412 3.558 RESID 6 (S): H 9.042 9.042 8.649 0.393 RESID 7 (R): N 124.908 124.908 125.381 -0.473 RESID 7 (R): HA 4.998 4.998 3.868 1.130 RESID 7 (R): C 175.313 175.313 175.681 -0.368 RESID 7 (R): CA 56.469 56.469 58.339 -1.870 RESID 7 (R): CB 32.540 32.540 29.999 2.541 RESID 7 (R): H 7.601 7.601 8.661 -1.060 RESID 8 (A): N 126.210 126.210 117.227 8.983 RESID 8 (A): HA 4.990 4.990 4.253 0.737 RESID 8 (A): C 173.314 173.314 175.811 -2.497 RESID 8 (A): CA 50.770 50.770 49.208 1.562 RESID 8 (A): CB 23.215 23.215 20.968 2.247 RESID 8 (A): H 9.198 9.198 7.251 1.947 RESID 9 (A): N 117.480 117.480 119.412 -1.932 RESID 9 (A): HA 3.604 3.604 4.544 -0.940 RESID 9 (A): C 174.805 174.805 174.674 0.131 RESID 9 (A): CA 57.825 57.825 62.480 -4.655 RESID 9 (A): CB 35.157 35.157 32.030 3.127 RESID 9 (A): H 8.571 8.571 8.203 0.368 RESID 10 (P): N 127.491 127.491 126.364 1.127 RESID 10 (P): HA 4.469 4.469 4.921 -0.452 RESID 10 (P): C 178.703 178.703 175.320 3.383 RESID 10 (P): CA 51.821 51.821 51.141 0.680 RESID 10 (P): CB 20.197 20.197 23.571 -3.374 RESID 10 (P): H 9.208 9.208 8.748 0.460 RESID 11 (K): N 127.224 127.224 125.447 1.777 RESID 11 (K): HA 4.547 4.547 4.462 0.085 RESID 11 (K): C 175.084 175.084 173.715 1.369 RESID 11 (K): CA 55.345 55.345 49.582 5.763 RESID 11 (K): CB 43.437 43.437 44.369 -0.932 RESID 11 (K): H 8.270 8.270 7.800 0.470 RESID 12 (P): HA 3.755 3.755 4.510 -0.755 RESID 12 (P): C 173.503 173.503 174.636 -1.133 RESID 12 (P): CB 42.787 42.787 39.309 3.478 RESID 13 (P): N 117.819 117.819 122.205 -4.386 RESID 13 (P): HA 4.318 4.318 4.318 -0.000 RESID 13 (P): C 175.940 175.940 176.134 -0.194 RESID 13 (P): CA 54.569 54.569 54.409 0.160 RESID 13 (P): CB 41.489 41.489 41.382 0.107 RESID 13 (P): H 8.361 8.361 8.702 -0.341 RESID 14 (S): N 122.300 122.300 118.615 3.685 RESID 14 (S): HA 4.361 4.361 4.612 -0.252 RESID 14 (S): C 172.522 172.522 175.201 -2.679 RESID 14 (S): CA 56.389 56.389 57.176 -0.787 RESID 14 (S): CB 42.864 42.864 40.361 2.503 RESID 14 (S): H 8.138 8.138 7.695 0.443 RESID 15 (E): N 128.991 128.991 119.281 9.710 RESID 15 (E): HA 4.687 4.687 4.389 0.298 RESID 15 (E): C 172.941 172.941 175.555 -2.614 RESID 15 (E): CA 51.415 51.415 57.437 -6.021 RESID 15 (E): CB 30.190 30.190 29.286 0.904 RESID 15 (E): H 8.234 8.234 8.575 -0.341 RESID 16 (A): HA 4.301 4.301 4.329 -0.028 RESID 16 (A): C 177.175 177.175 176.010 1.165 RESID 16 (A): CA 62.599 62.599 62.402 0.197 RESID 16 (A): CB 34.485 34.485 32.321 2.164 RESID 16 (A): H 8.263 8.263 7.891 0.372 RESID 17 (E): N 119.882 119.882 119.986 -0.104 RESID 17 (E): HA 4.379 4.379 4.705 -0.326 RESID 17 (E): C 175.065 175.065 175.208 -0.143 RESID 17 (E): CA 55.581 55.581 55.265 0.316 RESID 17 (E): CB 31.777 31.777 32.237 -0.460 RESID 17 (E): H 8.952 8.952 7.596 1.356 RESID 18 (N): N 114.565 114.565 119.525 -4.960 RESID 18 (N): HA 4.870 4.870 5.125 -0.255 RESID 18 (N): C 175.256 175.256 174.515 0.741 RESID 18 (N): CA 51.950 51.950 51.596 0.354 RESID 18 (N): CB 43.446 43.446 41.349 2.097 RESID 18 (N): H 7.177 7.177 8.993 -1.816 RESID 19 (D): N 120.622 120.622 121.626 -1.004 RESID 19 (D): HA 4.512 4.512 4.855 -0.343 RESID 19 (D): C 175.848 175.848 175.491 0.357 RESID 19 (D): CA 56.450 56.450 54.191 2.259 RESID 19 (D): CB 40.659 40.659 41.882 -1.223 RESID 19 (D): H 8.753 8.753 8.470 0.283 RESID 20 (N): N 115.197 115.197 118.065 -2.868 RESID 20 (N): HA 4.765 4.765 5.187 -0.422 RESID 20 (N): C 174.017 174.017 174.077 -0.060 RESID 20 (N): CB 37.418 37.418 43.442 -6.024 RESID 20 (N): H 8.124 8.124 8.931 -0.807 RESID 21 (E): N 119.591 119.591 124.118 -4.527 RESID 21 (E): HA 4.849 4.849 4.775 0.074 RESID 21 (E): C 174.638 174.638 174.645 -0.007 RESID 21 (E): CA 54.545 54.545 55.411 -0.866 RESID 21 (E): CB 31.708 31.708 32.039 -0.332 RESID 21 (E): H 7.453 7.453 8.776 -1.323 RESID 22 (L): N 126.694 126.694 126.667 0.027 RESID 22 (L): HA 4.355 4.355 3.922 0.433 RESID 22 (L): C 173.258 173.258 178.064 -4.806 RESID 22 (L): CA 53.448 53.448 56.464 -3.016 RESID 22 (L): CB 44.350 44.350 41.561 2.789 RESID 22 (L): H 8.765 8.765 8.836 -0.071 RESID 23 (R): N 123.640 123.640 127.957 -4.317 RESID 23 (R): HA 4.176 4.176 3.843 0.333 RESID 23 (R): C 176.038 176.038 175.715 0.323 RESID 23 (R): CA 57.119 57.119 55.729 1.390 RESID 23 (R): H 8.023 8.023 8.988 -0.965 RESID 24 (L): N 122.047 122.047 122.692 -0.645 RESID 24 (L): HA 4.926 4.926 4.433 0.493 RESID 24 (L): C 176.320 176.320 176.102 0.218 RESID 24 (L): CA 53.589 53.589 55.142 -1.553 RESID 24 (L): CB 45.841 45.841 42.952 2.889 RESID 24 (L): H 8.686 8.686 8.136 0.550 RESID 25 (A): N 127.826 127.826 123.493 4.333 RESID 25 (A): HA 5.050 5.050 4.678 0.372 RESID 25 (A): C 176.497 176.497 176.668 -0.171 RESID 25 (A): CA 49.736 49.736 50.742 -1.006 RESID 25 (A): CB 20.767 20.767 19.580 1.187 RESID 25 (A): H 8.747 8.747 8.259 0.488 RESID 26 (E): N 121.396 121.396 118.480 2.916 RESID 26 (E): HA 3.191 3.191 5.010 -1.819 RESID 26 (E): C 177.095 177.095 174.075 3.020 RESID 26 (E): CA 58.455 58.455 53.298 5.157 RESID 26 (E): CB 29.440 29.440 33.304 -3.864 RESID 26 (E): H 8.756 8.756 8.836 -0.080 RESID 27 (G): N 115.237 115.237 108.889 6.348 RESID 27 (G): C 174.571 174.571 174.849 -0.278 RESID 27 (G): CA 44.776 44.776 42.944 1.832 RESID 27 (G): H 8.878 8.878 8.637 0.241 RESID 28 (D): N 122.805 122.805 125.585 -2.780 RESID 28 (D): HA 4.482 4.482 4.637 -0.155 RESID 28 (D): C 174.781 174.781 176.806 -2.025 RESID 28 (D): CA 55.493 55.493 52.724 2.769 RESID 28 (D): CB 41.734 41.734 37.802 3.932 RESID 28 (D): H 8.655 8.655 8.889 -0.234 RESID 29 (I): N 120.912 120.912 128.992 -8.080 RESID 29 (I): HA 4.909 4.909 3.993 0.916 RESID 29 (I): C 176.392 176.392 175.034 1.358 RESID 29 (I): CA 58.935 58.935 65.802 -6.867 RESID 29 (I): CB 37.610 37.610 39.063 -1.453 RESID 29 (I): H 8.484 8.484 8.711 -0.227 RESID 30 (V): N 118.766 118.766 113.690 5.076 RESID 30 (V): HA 4.844 4.844 4.375 0.469 RESID 30 (V): C 173.455 173.455 173.379 0.076 RESID 30 (V): CA 58.135 58.135 60.794 -2.659 RESID 30 (V): CB 35.470 35.470 32.936 2.534 RESID 30 (V): H 8.840 8.840 7.453 1.387 RESID 31 (F): N 118.993 118.993 123.791 -4.798 RESID 31 (F): HA 4.966 4.966 4.624 0.342 RESID 31 (F): C 175.600 175.600 174.553 1.047 RESID 31 (F): CA 56.697 56.697 57.994 -1.297 RESID 31 (F): CB 41.170 41.170 39.961 1.209 RESID 31 (F): H 8.961 8.961 8.858 0.103 RESID 32 (I): N 124.714 124.714 126.337 -1.623 RESID 32 (I): HA 4.370 4.370 4.482 -0.112 RESID 32 (I): C 175.776 175.776 175.675 0.101 RESID 32 (I): CA 58.549 58.549 60.425 -1.876 RESID 32 (I): CB 36.035 36.035 41.598 -5.563 RESID 32 (I): H 9.043 9.043 8.241 0.802 RESID 33 (S): N 124.251 124.251 115.455 8.796 RESID 33 (S): HA 4.630 4.630 4.124 0.506 RESID 33 (S): C 175.353 175.353 174.494 0.859 RESID 33 (S): CA 59.396 59.396 58.593 0.803 RESID 33 (S): H 9.128 9.128 8.089 1.039 RESID 34 (Y): N 114.956 114.956 116.786 -1.830 RESID 34 (Y): HA 4.848 4.848 4.273 0.575 RESID 34 (Y): C 172.582 172.582 175.909 -3.327 RESID 34 (Y): CA 57.122 57.122 59.110 -1.988 RESID 34 (Y): CB 40.260 40.260 36.522 3.738 RESID 34 (Y): H 7.457 7.457 8.725 -1.268 RESID 35 (K): N 122.237 122.237 115.165 7.072 RESID 35 (K): HA 4.599 4.599 3.637 0.962 RESID 35 (K): C 175.174 175.174 174.641 0.533 RESID 35 (K): CA 55.747 55.747 56.236 -0.488 RESID 35 (K): H 8.697 8.697 8.532 0.165 RESID 36 (H): N 127.413 127.413 117.462 9.951 RESID 36 (H): HA 4.652 4.652 4.829 -0.177 RESID 36 (H): C 175.918 175.918 173.843 2.075 RESID 36 (H): CA 58.334 58.334 54.649 3.685 RESID 36 (H): CB 32.782 32.782 31.894 0.888 RESID 36 (H): H 8.122 8.122 7.687 0.435 RESID 37 (G): N 105.500 105.500 108.437 -2.937 RESID 37 (G): C 174.073 174.073 174.058 0.015 RESID 37 (G): CA 43.784 43.784 43.993 -0.209 RESID 37 (G): H 8.000 8.000 9.307 -1.307 RESID 38 (Q): N 114.228 114.228 122.615 -8.387 RESID 38 (Q): HA 4.091 4.091 4.838 -0.747 RESID 38 (Q): C 175.546 175.546 174.796 0.750 RESID 38 (Q): CA 56.938 56.938 55.698 1.240 RESID 38 (Q): CB 27.560 27.560 28.093 -0.533 RESID 38 (Q): H 9.025 9.025 7.804 1.221 RESID 39 (G): N 104.000 104.000 115.713 -11.713 RESID 39 (G): C 174.892 174.892 172.412 2.480 RESID 39 (G): CA 45.610 45.610 42.934 2.676 RESID 39 (G): H 8.664 8.664 8.979 -0.315 RESID 40 (W): N 120.355 120.355 119.783 0.572 RESID 40 (W): HA 5.251 5.251 5.523 -0.272 RESID 40 (W): C 175.702 175.702 176.039 -0.337 RESID 40 (W): CA 56.599 56.599 54.746 1.853 RESID 40 (W): CB 33.358 33.358 33.280 0.078 RESID 40 (W): H 7.938 7.938 8.239 -0.301 RESID 41 (L): N 121.736 121.736 122.126 -0.390 RESID 41 (L): HA 4.967 4.967 4.113 0.854 RESID 41 (L): C 174.893 174.893 177.593 -2.700 RESID 41 (L): CA 52.939 52.939 54.754 -1.815 RESID 41 (L): CB 44.656 44.656 43.297 1.359 RESID 41 (L): H 9.626 9.626 8.578 1.048 RESID 42 (V): N 120.248 120.248 118.495 1.753 RESID 42 (V): HA 4.108 4.108 3.796 0.312 RESID 42 (V): C 173.905 173.905 177.457 -3.552 RESID 42 (V): CA 63.299 63.299 64.533 -1.234 RESID 42 (V): CB 31.762 31.762 31.782 -0.020 RESID 42 (V): H 8.593 8.593 8.523 0.070 RESID 43 (A): N 130.238 130.238 120.535 9.703 RESID 43 (A): HA 5.489 5.489 4.130 1.359 RESID 43 (A): C 174.736 174.736 178.489 -3.753 RESID 43 (A): CA 49.698 49.698 53.353 -3.655 RESID 43 (A): CB 25.126 25.126 19.259 5.867 RESID 43 (A): H 9.080 9.080 7.921 1.159 RESID 44 (E): N 118.066 118.066 120.001 -1.935 RESID 44 (E): HA 5.370 5.370 4.166 1.204 RESID 44 (E): C 176.343 176.343 176.217 0.126 RESID 44 (E): CA 53.914 53.914 57.107 -3.193 RESID 44 (E): H 9.055 9.055 7.880 1.175 RESID 45 (N): N 118.721 118.721 117.101 1.620 RESID 45 (N): HA 4.820 4.820 4.785 0.035 RESID 45 (N): C 175.581 175.581 175.045 0.536 RESID 45 (N): CA 52.001 52.001 53.736 -1.736 RESID 45 (N): CB 37.767 37.767 39.487 -1.720 RESID 45 (N): H 8.342 8.342 8.235 0.107 RESID 46 (E): N 120.491 120.491 122.033 -1.542 RESID 46 (E): HA 3.950 3.950 4.580 -0.630 RESID 46 (E): C 177.658 177.658 174.646 3.012 RESID 46 (E): CA 60.138 60.138 56.039 4.099 RESID 46 (E): CB 29.508 29.508 31.007 -1.499 RESID 46 (E): H 8.521 8.521 7.845 0.676 RESID 47 (S): N 109.172 109.172 122.304 -13.132 RESID 47 (S): HA 4.376 4.376 5.201 -0.825 RESID 47 (S): C 175.760 175.760 173.933 1.827 RESID 47 (S): CA 58.349 58.349 57.153 1.196 RESID 47 (S): CB 63.906 63.906 66.699 -2.793 RESID 47 (S): H 8.029 8.029 8.612 -0.583 RESID 48 (G): N 112.365 112.365 111.447 0.918 RESID 48 (G): C 174.289 174.289 171.884 2.405 RESID 48 (G): CA 45.946 45.946 45.141 0.805 RESID 48 (G): H 8.002 8.002 9.060 -1.058 RESID 49 (S): N 116.280 116.280 115.419 0.861 RESID 49 (S): HA 4.387 4.387 5.096 -0.709 RESID 49 (S): C 174.474 174.474 174.531 -0.057 RESID 49 (S): CA 58.778 58.778 57.657 1.121 RESID 49 (S): CB 64.138 64.138 64.614 -0.476 RESID 49 (S): H 8.529 8.529 8.156 0.373 RESID 50 (K): N 122.336 122.336 116.590 5.746 RESID 50 (K): HA 4.677 4.677 5.254 -0.577 RESID 50 (K): C 173.788 173.788 173.980 -0.192 RESID 50 (K): CA 55.921 55.921 52.075 3.846 RESID 50 (K): CB 36.662 36.662 35.502 1.160 RESID 50 (K): H 7.879 7.879 9.403 -1.524 RESID 51 (T): HA 5.465 5.465 4.076 1.389 RESID 51 (T): C 173.478 173.478 173.655 -0.177 RESID 51 (T): CA 59.703 59.703 61.403 -1.700 RESID 51 (T): CB 71.505 71.505 69.222 2.283 RESID 52 (G): N 110.609 110.609 110.352 0.257 RESID 52 (G): C 170.386 170.386 176.256 -5.870 RESID 52 (G): CA 45.377 45.377 46.971 -1.594 RESID 52 (G): H 9.039 9.039 8.333 0.706 RESID 53 (L): N 120.239 120.239 119.424 0.815 RESID 53 (L): HA 5.199 5.199 4.333 0.866 RESID 53 (L): C 177.929 177.929 176.174 1.755 RESID 53 (L): CA 54.618 54.618 55.546 -0.928 RESID 53 (L): CB 44.044 44.044 41.471 2.573 RESID 53 (L): H 9.169 9.169 8.548 0.621 RESID 54 (V): N 111.925 111.925 115.717 -3.792 RESID 54 (V): HA 4.840 4.840 4.473 0.367 RESID 54 (V): C 172.319 172.319 174.683 -2.364 RESID 54 (V): CA 57.190 57.190 61.035 -3.845 RESID 54 (V): CB 34.202 34.202 33.987 0.215 RESID 54 (V): H 9.191 9.191 7.557 1.634 RESID 55 (P): HA 4.113 4.113 5.349 -1.236 RESID 55 (P): C 178.107 178.107 176.021 2.086 RESID 55 (P): CA 61.036 61.036 60.211 0.825 RESID 55 (P): CB 31.430 31.430 35.258 -3.828 RESID 56 (E): N 126.923 126.923 120.803 6.120 RESID 56 (E): HA 3.756 3.756 4.677 -0.921 RESID 56 (E): C 177.586 177.586 176.056 1.530 RESID 56 (E): CA 59.052 59.052 54.616 4.436 RESID 56 (E): CB 30.213 30.213 31.710 -1.497 RESID 56 (E): H 8.503 8.503 8.691 -0.188 RESID 57 (E): N 113.138 113.138 127.540 -14.402 RESID 57 (E): HA 4.335 4.335 4.307 0.028 RESID 57 (E): C 175.950 175.950 177.053 -1.103 RESID 57 (E): CA 57.634 57.634 58.106 -0.472 RESID 57 (E): CB 29.815 29.815 29.441 0.374 RESID 57 (E): H 8.743 8.743 8.992 -0.249 RESID 58 (F): N 116.994 116.994 124.759 -7.765 RESID 58 (F): HA 4.787 4.787 4.583 0.204 RESID 58 (F): C 174.773 174.773 174.799 -0.026 RESID 58 (F): CB 38.671 38.671 39.952 -1.280 RESID 58 (F): H 8.002 8.002 7.911 0.091 RESID 59 (V): N 110.037 110.037 122.237 -12.200 RESID 59 (V): HA 5.410 5.410 4.442 0.968 RESID 59 (V): C 173.781 173.781 174.303 -0.522 RESID 59 (V): CA 57.922 57.922 59.842 -1.920 RESID 59 (V): CB 35.172 35.172 34.449 0.723 RESID 59 (V): H 7.328 7.328 8.242 -0.914 RESID 60 (S): HA 4.711 4.711 4.444 0.267 RESID 60 (S): C 174.901 174.901 173.963 0.938 RESID 60 (S): CA 55.416 55.416 59.537 -4.121 RESID 60 (S): CB 64.846 64.846 63.884 0.962 RESID 61 (Y): N 126.709 126.709 115.955 10.754 RESID 61 (Y): HA 4.574 4.574 4.720 -0.146 RESID 61 (Y): C 176.232 176.232 173.795 2.437 RESID 61 (Y): CA 59.240 59.240 57.989 1.251 RESID 61 (Y): CB 37.986 37.986 39.398 -1.412 RESID 61 (Y): H 8.560 8.560 8.276 0.284 RESID 62 (I): N 122.059 122.059 121.664 0.395 RESID 62 (I): HA 4.243 4.243 4.404 -0.161 RESID 62 (I): C 175.812 175.812 175.452 0.360 RESID 62 (I): CA 60.630 60.630 60.476 0.154 RESID 62 (I): CB 39.160 39.160 37.855 1.305 RESID 62 (I): H 8.303 8.303 7.676 0.627 N HA C CA CB H RESID 3 (F): -1.976 -0.668 0.973 0.736 -0.789 -0.553 RESID 4 (I): 6.856 -0.372 2.320 1.174 -2.079 -1.066 RESID 5 (P): 2.522 -1.282 1.008 3.976 -5.005 -0.465 RESID 6 (S): -7.830 -0.328 -1.334 0.620 3.558 0.393 RESID 7 (R): -0.473 1.130 -0.368 -1.870 2.541 -1.060 RESID 8 (A): 8.983 0.737 -2.497 1.562 2.247 1.947 RESID 9 (A): -1.932 -0.940 0.131 -4.655 3.127 0.368 RESID 10 (P): 1.127 -0.452 3.383 0.680 -3.374 0.460 RESID 11 (K): 1.777 0.085 1.369 5.763 -0.932 0.470 RESID 12 (P): ----- -0.755 -1.133 ----- 3.478 ----- RESID 13 (P): -4.386 -0.000 -0.194 0.160 0.107 -0.341 RESID 14 (S): 3.685 -0.252 -2.679 -0.787 2.503 0.443 RESID 15 (E): 9.710 0.298 -2.614 -6.021 0.904 -0.341 RESID 16 (A): ----- -0.028 1.165 0.197 2.164 0.372 RESID 17 (E): -0.104 -0.326 -0.143 0.316 -0.460 1.356 RESID 18 (N): -4.960 -0.255 0.741 0.354 2.097 -1.816 RESID 19 (D): -1.004 -0.343 0.357 2.259 -1.223 0.283 RESID 20 (N): -2.868 -0.422 -0.060 ----- -6.024 -0.807 RESID 21 (E): -4.527 0.074 -0.007 -0.866 -0.332 -1.323 RESID 22 (L): 0.027 0.433 -4.806 -3.016 2.789 -0.071 RESID 23 (R): -4.317 0.333 0.323 1.390 ----- -0.965 RESID 24 (L): -0.645 0.493 0.218 -1.553 2.889 0.550 RESID 25 (A): 4.333 0.372 -0.171 -1.006 1.187 0.488 RESID 26 (E): 2.916 -1.819 3.020 5.157 -3.864 -0.080 RESID 27 (G): 6.348 ----- -0.278 1.832 ----- 0.241 RESID 28 (D): -2.780 -0.155 -2.025 2.769 3.932 -0.234 RESID 29 (I): -8.080 0.916 1.358 -6.867 -1.453 -0.227 RESID 30 (V): 5.076 0.469 0.076 -2.659 2.534 1.387 RESID 31 (F): -4.798 0.342 1.047 -1.297 1.209 0.103 RESID 32 (I): -1.623 -0.112 0.101 -1.876 -5.563 0.802 RESID 33 (S): 8.796 0.506 0.859 0.803 ----- 1.039 RESID 34 (Y): -1.830 0.575 -3.327 -1.988 3.738 -1.268 RESID 35 (K): 7.072 0.962 0.533 -0.488 ----- 0.165 RESID 36 (H): 9.951 -0.177 2.075 3.685 0.888 0.435 RESID 37 (G): -2.937 ----- 0.015 -0.209 ----- -1.307 RESID 38 (Q): -8.387 -0.747 0.750 1.240 -0.533 1.221 RESID 39 (G): -11.713 ----- 2.480 2.676 ----- -0.315 RESID 40 (W): 0.572 -0.272 -0.337 1.853 0.078 -0.301 RESID 41 (L): -0.390 0.854 -2.700 -1.815 1.359 1.048 RESID 42 (V): 1.753 0.312 -3.552 -1.234 -0.020 0.070 RESID 43 (A): 9.703 1.359 -3.753 -3.655 5.867 1.159 RESID 44 (E): -1.935 1.204 0.126 -3.193 ----- 1.175 RESID 45 (N): 1.620 0.035 0.536 -1.736 -1.720 0.107 RESID 46 (E): -1.542 -0.630 3.012 4.099 -1.499 0.676 RESID 47 (S): -13.132 -0.825 1.827 1.196 -2.793 -0.583 RESID 48 (G): 0.918 ----- 2.405 0.805 ----- -1.058 RESID 49 (S): 0.861 -0.709 -0.057 1.121 -0.476 0.373 RESID 50 (K): 5.746 -0.577 -0.192 3.846 1.160 -1.524 RESID 51 (T): ----- 1.389 -0.177 -1.700 2.283 ----- RESID 52 (G): 0.257 ----- -5.870 -1.594 ----- 0.706 RESID 53 (L): 0.815 0.866 1.755 -0.928 2.573 0.621 RESID 54 (V): -3.792 0.367 -2.364 -3.845 0.215 1.634 RESID 55 (P): ----- -1.236 2.086 0.825 -3.828 ----- RESID 56 (E): 6.120 -0.921 1.530 4.436 -1.497 -0.188 RESID 57 (E): -14.402 0.028 -1.103 -0.472 0.374 -0.249 RESID 58 (F): -7.765 0.204 -0.026 ----- -1.280 0.091 RESID 59 (V): -12.200 0.968 -0.522 -1.920 0.723 -0.914 RESID 60 (S): ----- 0.267 0.938 -4.121 0.962 ----- RESID 61 (Y): 10.754 -0.146 2.437 1.251 -1.412 0.284 RESID 62 (I): 0.395 -0.161 0.360 0.154 1.305 0.627 DATA CS_STAT_INFO N RMS: 5.897 ppm Count: 56 Average Difference: 0.214 +/- 5.946 ppm DATA CS_STAT_INFO HA RMS: 0.653 ppm Count: 79 Average Difference: 0.059 +/- 0.655 ppm DATA CS_STAT_INFO C RMS: 1.899 ppm Count: 61 Average Difference: 0.011 +/- 1.914 ppm DATA CS_STAT_INFO CA RMS: 2.610 ppm Count: 58 Average Difference: 0.068 +/- 2.632 ppm DATA CS_STAT_INFO CB RMS: 2.532 ppm Count: 52 Average Difference: -0.230 +/- 2.547 ppm DATA CS_STAT_INFO HN RMS: 0.837 ppm Count: 65 Average Difference: -0.111 +/- 0.836 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.410 125.410 123.838 1.572 RESID 2 (K): HA 4.118 4.118 4.583 -0.465 RESID 2 (K): C 176.439 176.439 176.070 0.369 RESID 2 (K): CA 51.573 51.573 51.056 0.517 RESID 2 (K): CB 20.200 20.200 21.023 -0.823 RESID 2 (K): H 8.079 8.079 7.786 0.293 RESID 3 (F): N 123.092 123.092 125.360 -2.268 RESID 3 (F): HA 4.421 4.421 5.139 -0.718 RESID 3 (F): C 175.856 175.856 174.890 0.966 RESID 3 (F): CA 61.665 61.665 61.044 0.622 RESID 3 (F): CB 38.611 38.611 39.369 -0.758 RESID 3 (F): H 8.251 8.251 8.826 -0.575 RESID 4 (I): N 125.149 125.149 118.541 6.608 RESID 4 (I): HA 4.215 4.215 4.601 -0.386 RESID 4 (I): C 175.190 175.190 172.831 2.359 RESID 4 (I): CA 62.779 62.779 61.537 1.242 RESID 4 (I): CB 33.532 33.532 35.688 -2.156 RESID 4 (I): H 7.775 7.775 8.833 -1.058 RESID 5 (P): N 121.258 121.258 119.036 2.222 RESID 5 (P): HA 3.759 3.759 5.027 -1.268 RESID 5 (P): C 174.455 174.455 173.397 1.058 RESID 5 (P): CA 53.340 53.340 50.237 3.103 RESID 5 (P): CB 37.870 37.870 43.024 -5.154 RESID 5 (P): H 8.238 8.238 8.455 -0.217 RESID 6 (S): N 118.930 118.930 126.033 -7.103 RESID 6 (S): HA 4.439 4.439 4.768 -0.329 RESID 6 (S): C 174.756 174.756 175.874 -1.118 RESID 6 (S): CA 55.269 55.269 54.769 0.500 RESID 6 (S): CB 31.970 31.970 28.705 3.265 RESID 6 (S): H 9.042 9.042 8.709 0.333 RESID 7 (R): N 124.908 124.908 124.094 0.814 RESID 7 (R): HA 4.998 4.998 3.978 1.020 RESID 7 (R): C 175.313 175.313 175.814 -0.501 RESID 7 (R): CA 56.469 56.469 57.742 -1.273 RESID 7 (R): CB 32.540 32.540 30.046 2.494 RESID 7 (R): H 7.601 7.601 8.357 -0.756 RESID 8 (A): N 126.210 126.210 117.902 8.308 RESID 8 (A): HA 4.990 4.990 4.207 0.783 RESID 8 (A): C 173.314 173.314 175.677 -2.363 RESID 8 (A): CA 50.770 50.770 49.551 1.219 RESID 8 (A): CB 23.215 23.215 21.121 2.094 RESID 8 (A): H 9.198 9.198 7.106 2.092 RESID 9 (A): N 117.480 117.480 120.627 -3.147 RESID 9 (A): HA 3.604 3.604 4.331 -0.727 RESID 9 (A): C 174.805 174.805 174.724 0.081 RESID 9 (A): CA 57.825 57.825 62.898 -5.073 RESID 9 (A): CB 35.157 35.157 32.080 3.077 RESID 9 (A): H 8.571 8.571 8.146 0.425 RESID 10 (P): N 127.491 127.491 126.760 0.731 RESID 10 (P): HA 4.469 4.469 4.909 -0.440 RESID 10 (P): C 178.703 178.703 175.187 3.516 RESID 10 (P): CA 51.821 51.821 51.233 0.588 RESID 10 (P): CB 20.197 20.197 23.411 -3.214 RESID 10 (P): H 9.208 9.208 8.567 0.641 RESID 11 (K): N 127.224 127.224 126.074 1.150 RESID 11 (K): HA 4.547 4.547 4.369 0.178 RESID 11 (K): C 175.084 175.084 173.668 1.416 RESID 11 (K): CA 55.345 55.345 49.402 5.943 RESID 11 (K): CB 43.437 43.437 43.707 -0.270 RESID 11 (K): H 8.270 8.270 7.768 0.502 RESID 12 (P): HA 3.755 3.755 4.462 -0.707 RESID 12 (P): C 173.503 173.503 174.595 -1.092 RESID 12 (P): CB 42.787 42.787 39.645 3.142 RESID 13 (P): N 117.819 117.819 122.637 -4.818 RESID 13 (P): HA 4.318 4.318 4.347 -0.029 RESID 13 (P): C 175.940 175.940 175.802 0.138 RESID 13 (P): CA 54.569 54.569 53.638 0.931 RESID 13 (P): CB 41.489 41.489 41.949 -0.460 RESID 13 (P): H 8.361 8.361 9.323 -0.962 RESID 14 (S): N 122.300 122.300 119.274 3.026 RESID 14 (S): HA 4.361 4.361 4.640 -0.279 RESID 14 (S): C 172.522 172.522 174.672 -2.150 RESID 14 (S): CA 56.389 56.389 57.423 -1.034 RESID 14 (S): CB 42.864 42.864 40.621 2.243 RESID 14 (S): H 8.138 8.138 7.572 0.566 RESID 15 (E): N 128.991 128.991 118.991 10.000 RESID 15 (E): HA 4.687 4.687 4.439 0.248 RESID 15 (E): C 172.941 172.941 175.513 -2.572 RESID 15 (E): CA 51.415 51.415 57.035 -5.620 RESID 15 (E): CB 30.190 30.190 29.312 0.878 RESID 15 (E): H 8.234 8.234 8.563 -0.329 RESID 16 (A): HA 4.301 4.301 4.314 -0.013 RESID 16 (A): C 177.175 177.175 176.153 1.022 RESID 16 (A): CA 62.599 62.599 62.567 0.032 RESID 16 (A): CB 34.485 34.485 32.298 2.187 RESID 16 (A): H 8.263 8.263 7.884 0.379 RESID 17 (E): N 119.882 119.882 119.692 0.190 RESID 17 (E): HA 4.379 4.379 4.724 -0.345 RESID 17 (E): C 175.065 175.065 175.255 -0.190 RESID 17 (E): CA 55.581 55.581 55.575 0.006 RESID 17 (E): CB 31.777 31.777 32.026 -0.249 RESID 17 (E): H 8.952 8.952 7.554 1.398 RESID 18 (N): N 114.565 114.565 119.426 -4.861 RESID 18 (N): HA 4.870 4.870 5.115 -0.245 RESID 18 (N): C 175.256 175.256 174.107 1.149 RESID 18 (N): CA 51.950 51.950 51.121 0.829 RESID 18 (N): CB 43.446 43.446 41.500 1.946 RESID 18 (N): H 7.177 7.177 8.981 -1.804 RESID 19 (D): N 120.622 120.622 121.902 -1.280 RESID 19 (D): HA 4.512 4.512 4.954 -0.442 RESID 19 (D): C 175.848 175.848 175.498 0.350 RESID 19 (D): CA 56.450 56.450 53.823 2.627 RESID 19 (D): CB 40.659 40.659 41.825 -1.166 RESID 19 (D): H 8.753 8.753 8.411 0.342 RESID 20 (N): N 115.197 115.197 117.600 -2.403 RESID 20 (N): HA 4.765 4.765 5.121 -0.356 RESID 20 (N): C 174.017 174.017 173.702 0.315 RESID 20 (N): CB 37.418 37.418 43.363 -5.945 RESID 20 (N): H 8.124 8.124 8.795 -0.671 RESID 21 (E): N 119.591 119.591 124.061 -4.470 RESID 21 (E): HA 4.849 4.849 4.780 0.069 RESID 21 (E): C 174.638 174.638 174.665 -0.027 RESID 21 (E): CA 54.545 54.545 55.312 -0.768 RESID 21 (E): CB 31.708 31.708 32.054 -0.346 RESID 21 (E): H 7.453 7.453 8.777 -1.324 RESID 22 (L): N 126.694 126.694 126.537 0.157 RESID 22 (L): HA 4.355 4.355 3.882 0.473 RESID 22 (L): C 173.258 173.258 178.023 -4.765 RESID 22 (L): CA 53.448 53.448 56.475 -3.027 RESID 22 (L): CB 44.350 44.350 41.598 2.752 RESID 22 (L): H 8.765 8.765 8.809 -0.044 RESID 23 (R): N 123.640 123.640 127.912 -4.272 RESID 23 (R): HA 4.176 4.176 3.844 0.332 RESID 23 (R): C 176.038 176.038 175.771 0.267 RESID 23 (R): CA 57.119 57.119 55.730 1.389 RESID 23 (R): H 8.023 8.023 8.918 -0.895 RESID 24 (L): N 122.047 122.047 122.716 -0.669 RESID 24 (L): HA 4.926 4.926 4.453 0.473 RESID 24 (L): C 176.320 176.320 176.030 0.290 RESID 24 (L): CA 53.589 53.589 55.307 -1.718 RESID 24 (L): CB 45.841 45.841 42.905 2.936 RESID 24 (L): H 8.686 8.686 8.251 0.435 RESID 25 (A): N 127.826 127.826 123.055 4.771 RESID 25 (A): HA 5.050 5.050 4.716 0.334 RESID 25 (A): C 176.497 176.497 176.887 -0.390 RESID 25 (A): CA 49.736 49.736 50.525 -0.789 RESID 25 (A): CB 20.767 20.767 19.855 0.912 RESID 25 (A): H 8.747 8.747 8.171 0.576 RESID 26 (E): N 121.396 121.396 118.259 3.137 RESID 26 (E): HA 3.191 3.191 4.849 -1.658 RESID 26 (E): C 177.095 177.095 174.236 2.859 RESID 26 (E): CA 58.455 58.455 53.934 4.521 RESID 26 (E): CB 29.440 29.440 33.478 -4.038 RESID 26 (E): H 8.756 8.756 8.805 -0.049 RESID 27 (G): N 115.237 115.237 109.013 6.224 RESID 27 (G): C 174.571 174.571 174.637 -0.066 RESID 27 (G): CA 44.776 44.776 42.750 2.026 RESID 27 (G): H 8.878 8.878 8.689 0.189 RESID 28 (D): N 122.805 122.805 125.543 -2.738 RESID 28 (D): HA 4.482 4.482 4.656 -0.174 RESID 28 (D): C 174.781 174.781 177.040 -2.259 RESID 28 (D): CA 55.493 55.493 53.031 2.462 RESID 28 (D): CB 41.734 41.734 37.794 3.940 RESID 28 (D): H 8.655 8.655 8.925 -0.270 RESID 29 (I): N 120.912 120.912 129.451 -8.539 RESID 29 (I): HA 4.909 4.909 4.031 0.878 RESID 29 (I): C 176.392 176.392 175.087 1.305 RESID 29 (I): CA 58.935 58.935 65.134 -6.199 RESID 29 (I): CB 37.610 37.610 39.045 -1.435 RESID 29 (I): H 8.484 8.484 8.675 -0.191 RESID 30 (V): N 118.766 118.766 114.404 4.362 RESID 30 (V): HA 4.844 4.844 4.356 0.488 RESID 30 (V): C 173.455 173.455 173.459 -0.004 RESID 30 (V): CA 58.135 58.135 60.937 -2.801 RESID 30 (V): CB 35.470 35.470 33.237 2.233 RESID 30 (V): H 8.840 8.840 7.406 1.434 RESID 31 (F): N 118.993 118.993 124.524 -5.531 RESID 31 (F): HA 4.966 4.966 4.574 0.392 RESID 31 (F): C 175.600 175.600 174.568 1.032 RESID 31 (F): CA 56.697 56.697 58.062 -1.365 RESID 31 (F): CB 41.170 41.170 39.853 1.317 RESID 31 (F): H 8.961 8.961 8.652 0.309 RESID 32 (I): N 124.714 124.714 126.178 -1.464 RESID 32 (I): HA 4.370 4.370 4.485 -0.115 RESID 32 (I): C 175.776 175.776 175.672 0.104 RESID 32 (I): CA 58.549 58.549 60.401 -1.853 RESID 32 (I): CB 36.035 36.035 41.677 -5.642 RESID 32 (I): H 9.043 9.043 8.260 0.783 RESID 33 (S): N 124.251 124.251 115.040 9.211 RESID 33 (S): HA 4.630 4.630 4.134 0.496 RESID 33 (S): C 175.353 175.353 174.469 0.884 RESID 33 (S): CA 59.396 59.396 58.460 0.936 RESID 33 (S): H 9.128 9.128 8.017 1.111 RESID 34 (Y): N 114.956 114.956 115.438 -0.482 RESID 34 (Y): HA 4.848 4.848 4.234 0.614 RESID 34 (Y): C 172.582 172.582 175.973 -3.391 RESID 34 (Y): CA 57.122 57.122 59.354 -2.232 RESID 34 (Y): CB 40.260 40.260 36.896 3.364 RESID 34 (Y): H 7.457 7.457 8.797 -1.340 RESID 35 (K): N 122.237 122.237 113.835 8.402 RESID 35 (K): HA 4.599 4.599 3.735 0.864 RESID 35 (K): C 175.174 175.174 175.019 0.155 RESID 35 (K): CA 55.747 55.747 56.286 -0.539 RESID 35 (K): H 8.697 8.697 8.486 0.211 RESID 36 (H): N 127.413 127.413 117.335 10.078 RESID 36 (H): HA 4.652 4.652 4.831 -0.179 RESID 36 (H): C 175.918 175.918 173.756 2.162 RESID 36 (H): CA 58.334 58.334 54.660 3.674 RESID 36 (H): CB 32.782 32.782 32.073 0.709 RESID 36 (H): H 8.122 8.122 7.729 0.393 RESID 37 (G): N 105.500 105.500 108.627 -3.127 RESID 37 (G): C 174.073 174.073 174.167 -0.094 RESID 37 (G): CA 43.784 43.784 43.952 -0.168 RESID 37 (G): H 8.000 8.000 9.328 -1.328 RESID 38 (Q): N 114.228 114.228 123.249 -9.021 RESID 38 (Q): HA 4.091 4.091 4.720 -0.629 RESID 38 (Q): C 175.546 175.546 174.921 0.625 RESID 38 (Q): CA 56.938 56.938 55.535 1.403 RESID 38 (Q): CB 27.560 27.560 26.962 0.598 RESID 38 (Q): H 9.025 9.025 7.791 1.234 RESID 39 (G): N 104.000 104.000 116.090 -12.090 RESID 39 (G): C 174.892 174.892 172.575 2.317 RESID 39 (G): CA 45.610 45.610 43.068 2.542 RESID 39 (G): H 8.664 8.664 8.918 -0.254 RESID 40 (W): N 120.355 120.355 120.838 -0.483 RESID 40 (W): HA 5.251 5.251 5.538 -0.287 RESID 40 (W): C 175.702 175.702 176.121 -0.419 RESID 40 (W): CA 56.599 56.599 54.679 1.920 RESID 40 (W): CB 33.358 33.358 33.116 0.242 RESID 40 (W): H 7.938 7.938 8.261 -0.323 RESID 41 (L): N 121.736 121.736 122.123 -0.387 RESID 41 (L): HA 4.967 4.967 4.120 0.847 RESID 41 (L): C 174.893 174.893 177.863 -2.970 RESID 41 (L): CA 52.939 52.939 54.632 -1.693 RESID 41 (L): CB 44.656 44.656 43.249 1.407 RESID 41 (L): H 9.626 9.626 8.576 1.050 RESID 42 (V): N 120.248 120.248 117.684 2.564 RESID 42 (V): HA 4.108 4.108 3.868 0.240 RESID 42 (V): C 173.905 173.905 177.501 -3.596 RESID 42 (V): CA 63.299 63.299 64.867 -1.568 RESID 42 (V): CB 31.762 31.762 31.652 0.110 RESID 42 (V): H 8.593 8.593 8.574 0.019 RESID 43 (A): N 130.238 130.238 121.615 8.623 RESID 43 (A): HA 5.489 5.489 4.120 1.369 RESID 43 (A): C 174.736 174.736 178.514 -3.778 RESID 43 (A): CA 49.698 49.698 53.338 -3.640 RESID 43 (A): CB 25.126 25.126 19.278 5.848 RESID 43 (A): H 9.080 9.080 7.955 1.125 RESID 44 (E): N 118.066 118.066 119.701 -1.635 RESID 44 (E): HA 5.370 5.370 4.134 1.236 RESID 44 (E): C 176.343 176.343 176.513 -0.170 RESID 44 (E): CA 53.914 53.914 57.337 -3.423 RESID 44 (E): H 9.055 9.055 7.765 1.290 RESID 45 (N): N 118.721 118.721 117.139 1.582 RESID 45 (N): HA 4.820 4.820 4.778 0.042 RESID 45 (N): C 175.581 175.581 174.883 0.698 RESID 45 (N): CA 52.001 52.001 53.752 -1.752 RESID 45 (N): CB 37.767 37.767 39.277 -1.510 RESID 45 (N): H 8.342 8.342 8.275 0.067 RESID 46 (E): N 120.491 120.491 122.558 -2.067 RESID 46 (E): HA 3.950 3.950 4.556 -0.606 RESID 46 (E): C 177.658 177.658 174.493 3.165 RESID 46 (E): CA 60.138 60.138 55.810 4.327 RESID 46 (E): CB 29.508 29.508 31.052 -1.544 RESID 46 (E): H 8.521 8.521 7.815 0.706 RESID 47 (S): N 109.172 109.172 122.816 -13.644 RESID 47 (S): HA 4.376 4.376 5.120 -0.744 RESID 47 (S): C 175.760 175.760 173.752 2.008 RESID 47 (S): CA 58.349 58.349 57.600 0.749 RESID 47 (S): CB 63.906 63.906 66.268 -2.362 RESID 47 (S): H 8.029 8.029 8.703 -0.674 RESID 48 (G): N 112.365 112.365 112.396 -0.031 RESID 48 (G): C 174.289 174.289 171.804 2.485 RESID 48 (G): CA 45.946 45.946 44.306 1.640 RESID 48 (G): H 8.002 8.002 8.871 -0.869 RESID 49 (S): N 116.280 116.280 115.346 0.934 RESID 49 (S): HA 4.387 4.387 4.951 -0.564 RESID 49 (S): C 174.474 174.474 174.285 0.189 RESID 49 (S): CA 58.778 58.778 57.635 1.143 RESID 49 (S): CB 64.138 64.138 64.670 -0.532 RESID 49 (S): H 8.529 8.529 8.174 0.355 RESID 50 (K): N 122.336 122.336 117.471 4.865 RESID 50 (K): HA 4.677 4.677 5.202 -0.525 RESID 50 (K): C 173.788 173.788 174.126 -0.338 RESID 50 (K): CA 55.921 55.921 51.919 4.003 RESID 50 (K): CB 36.662 36.662 35.148 1.514 RESID 50 (K): H 7.879 7.879 9.329 -1.450 RESID 51 (T): HA 5.465 5.465 3.982 1.483 RESID 51 (T): C 173.478 173.478 173.597 -0.119 RESID 51 (T): CA 59.703 59.703 61.413 -1.710 RESID 51 (T): CB 71.505 71.505 69.186 2.319 RESID 52 (G): N 110.609 110.609 110.296 0.313 RESID 52 (G): C 170.386 170.386 176.670 -6.284 RESID 52 (G): CA 45.377 45.377 46.864 -1.487 RESID 52 (G): H 9.039 9.039 8.233 0.806 RESID 53 (L): N 120.239 120.239 119.221 1.018 RESID 53 (L): HA 5.199 5.199 4.270 0.929 RESID 53 (L): C 177.929 177.929 176.125 1.804 RESID 53 (L): CA 54.618 54.618 55.903 -1.285 RESID 53 (L): CB 44.044 44.044 41.905 2.139 RESID 53 (L): H 9.169 9.169 8.483 0.686 RESID 54 (V): N 111.925 111.925 114.958 -3.033 RESID 54 (V): HA 4.840 4.840 4.479 0.361 RESID 54 (V): C 172.319 172.319 174.396 -2.077 RESID 54 (V): CA 57.190 57.190 60.983 -3.793 RESID 54 (V): CB 34.202 34.202 33.819 0.383 RESID 54 (V): H 9.191 9.191 7.653 1.538 RESID 55 (P): HA 4.113 4.113 5.316 -1.203 RESID 55 (P): C 178.107 178.107 176.258 1.849 RESID 55 (P): CA 61.036 61.036 60.302 0.734 RESID 55 (P): CB 31.430 31.430 35.190 -3.760 RESID 56 (E): N 126.923 126.923 120.594 6.329 RESID 56 (E): HA 3.756 3.756 4.628 -0.872 RESID 56 (E): C 177.586 177.586 176.053 1.533 RESID 56 (E): CA 59.052 59.052 55.273 3.779 RESID 56 (E): CB 30.213 30.213 31.284 -1.071 RESID 56 (E): H 8.503 8.503 8.630 -0.127 RESID 57 (E): N 113.138 113.138 127.357 -14.219 RESID 57 (E): HA 4.335 4.335 4.283 0.052 RESID 57 (E): C 175.950 175.950 177.072 -1.122 RESID 57 (E): CA 57.634 57.634 58.244 -0.610 RESID 57 (E): CB 29.815 29.815 29.440 0.375 RESID 57 (E): H 8.743 8.743 8.955 -0.212 RESID 58 (F): N 116.994 116.994 124.329 -7.335 RESID 58 (F): HA 4.787 4.787 4.647 0.140 RESID 58 (F): C 174.773 174.773 174.686 0.087 RESID 58 (F): CB 38.671 38.671 40.262 -1.591 RESID 58 (F): H 8.002 8.002 8.000 0.002 RESID 59 (V): N 110.037 110.037 122.470 -12.433 RESID 59 (V): HA 5.410 5.410 4.431 0.979 RESID 59 (V): C 173.781 173.781 174.303 -0.522 RESID 59 (V): CA 57.922 57.922 59.974 -2.052 RESID 59 (V): CB 35.172 35.172 34.333 0.839 RESID 59 (V): H 7.328 7.328 8.292 -0.964 RESID 60 (S): HA 4.711 4.711 4.424 0.287 RESID 60 (S): C 174.901 174.901 173.948 0.953 RESID 60 (S): CA 55.416 55.416 59.629 -4.213 RESID 60 (S): CB 64.846 64.846 63.792 1.054 RESID 61 (Y): N 126.709 126.709 116.132 10.577 RESID 61 (Y): HA 4.574 4.574 4.622 -0.048 RESID 61 (Y): C 176.232 176.232 174.167 2.065 RESID 61 (Y): CA 59.240 59.240 58.037 1.203 RESID 61 (Y): CB 37.986 37.986 38.593 -0.606 RESID 61 (Y): H 8.560 8.560 8.273 0.287 RESID 62 (I): N 122.059 122.059 120.400 1.659 RESID 62 (I): HA 4.243 4.243 4.550 -0.307 RESID 62 (I): C 175.812 175.812 175.349 0.463 RESID 62 (I): CA 60.630 60.630 60.508 0.122 RESID 62 (I): CB 39.160 39.160 39.540 -0.380 RESID 62 (I): H 8.303 8.303 7.627 0.676 N HA C CA CB H RESID 3 (F): -2.268 -0.718 0.966 0.622 -0.758 -0.575 RESID 4 (I): 6.608 -0.386 2.359 1.242 -2.156 -1.058 RESID 5 (P): 2.222 -1.268 1.058 3.103 -5.154 -0.217 RESID 6 (S): -7.103 -0.329 -1.118 0.500 3.265 0.333 RESID 7 (R): 0.814 1.020 -0.501 -1.273 2.494 -0.756 RESID 8 (A): 8.308 0.783 -2.363 1.219 2.094 2.092 RESID 9 (A): -3.147 -0.727 0.081 -5.073 3.077 0.425 RESID 10 (P): 0.731 -0.440 3.516 0.588 -3.214 0.641 RESID 11 (K): 1.150 0.178 1.416 5.943 -0.270 0.502 RESID 12 (P): ----- -0.707 -1.092 ----- 3.142 ----- RESID 13 (P): -4.818 -0.029 0.138 0.931 -0.460 -0.962 RESID 14 (S): 3.026 -0.279 -2.150 -1.034 2.243 0.566 RESID 15 (E): 10.000 0.248 -2.572 -5.620 0.878 -0.329 RESID 16 (A): ----- -0.013 1.022 0.032 2.187 0.379 RESID 17 (E): 0.190 -0.345 -0.190 0.006 -0.249 1.398 RESID 18 (N): -4.861 -0.245 1.149 0.829 1.946 -1.804 RESID 19 (D): -1.280 -0.442 0.350 2.627 -1.166 0.342 RESID 20 (N): -2.403 -0.356 0.315 ----- -5.945 -0.671 RESID 21 (E): -4.470 0.069 -0.027 -0.768 -0.346 -1.324 RESID 22 (L): 0.157 0.473 -4.765 -3.027 2.752 -0.044 RESID 23 (R): -4.272 0.332 0.267 1.389 ----- -0.895 RESID 24 (L): -0.669 0.473 0.290 -1.718 2.936 0.435 RESID 25 (A): 4.771 0.334 -0.390 -0.789 0.912 0.576 RESID 26 (E): 3.137 -1.658 2.859 4.521 -4.038 -0.049 RESID 27 (G): 6.224 ----- -0.066 2.026 ----- 0.189 RESID 28 (D): -2.738 -0.174 -2.259 2.462 3.940 -0.270 RESID 29 (I): -8.539 0.878 1.305 -6.199 -1.435 -0.191 RESID 30 (V): 4.362 0.488 -0.004 -2.801 2.233 1.434 RESID 31 (F): -5.531 0.392 1.032 -1.365 1.317 0.309 RESID 32 (I): -1.464 -0.115 0.104 -1.853 -5.642 0.783 RESID 33 (S): 9.211 0.496 0.884 0.936 ----- 1.111 RESID 34 (Y): -0.482 0.614 -3.391 -2.232 3.364 -1.340 RESID 35 (K): 8.402 0.864 0.155 -0.539 ----- 0.211 RESID 36 (H): 10.078 -0.179 2.162 3.674 0.709 0.393 RESID 37 (G): -3.127 ----- -0.094 -0.168 ----- -1.328 RESID 38 (Q): -9.021 -0.629 0.625 1.403 0.598 1.234 RESID 39 (G): -12.090 ----- 2.317 2.542 ----- -0.254 RESID 40 (W): -0.483 -0.287 -0.419 1.920 0.242 -0.323 RESID 41 (L): -0.387 0.847 -2.970 -1.693 1.407 1.050 RESID 42 (V): 2.564 0.240 -3.596 -1.568 0.110 0.019 RESID 43 (A): 8.623 1.369 -3.778 -3.640 5.848 1.125 RESID 44 (E): -1.635 1.236 -0.170 -3.423 ----- 1.290 RESID 45 (N): 1.582 0.042 0.698 -1.752 -1.510 0.067 RESID 46 (E): -2.067 -0.606 3.165 4.327 -1.544 0.706 RESID 47 (S): -13.644 -0.744 2.008 0.749 -2.362 -0.674 RESID 48 (G): -0.031 ----- 2.485 1.640 ----- -0.869 RESID 49 (S): 0.934 -0.564 0.189 1.143 -0.532 0.355 RESID 50 (K): 4.865 -0.525 -0.338 4.003 1.514 -1.450 RESID 51 (T): ----- 1.483 -0.119 -1.710 2.319 ----- RESID 52 (G): 0.313 ----- -6.284 -1.487 ----- 0.806 RESID 53 (L): 1.018 0.929 1.804 -1.285 2.139 0.686 RESID 54 (V): -3.033 0.361 -2.077 -3.793 0.383 1.538 RESID 55 (P): ----- -1.203 1.849 0.734 -3.760 ----- RESID 56 (E): 6.329 -0.872 1.533 3.779 -1.071 -0.127 RESID 57 (E): -14.219 0.052 -1.122 -0.610 0.375 -0.212 RESID 58 (F): -7.335 0.140 0.087 ----- -1.591 0.002 RESID 59 (V): -12.433 0.979 -0.522 -2.052 0.839 -0.964 RESID 60 (S): ----- 0.287 0.953 -4.213 1.054 ----- RESID 61 (Y): 10.577 -0.048 2.065 1.203 -0.606 0.287 RESID 62 (I): 1.659 -0.307 0.463 0.122 -0.380 0.676 DATA CS_STAT_INFO N RMS: 5.924 ppm Count: 56 Average Difference: 0.252 +/- 5.972 ppm DATA CS_STAT_INFO HA RMS: 0.643 ppm Count: 79 Average Difference: 0.051 +/- 0.645 ppm DATA CS_STAT_INFO C RMS: 1.912 ppm Count: 61 Average Difference: 0.006 +/- 1.928 ppm DATA CS_STAT_INFO CA RMS: 2.558 ppm Count: 58 Average Difference: 0.085 +/- 2.578 ppm DATA CS_STAT_INFO CB RMS: 2.465 ppm Count: 52 Average Difference: -0.217 +/- 2.480 ppm DATA CS_STAT_INFO HN RMS: 0.854 ppm Count: 65 Average Difference: -0.136 +/- 0.850 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.410 125.410 124.628 0.782 RESID 2 (K): HA 4.118 4.118 4.549 -0.431 RESID 2 (K): C 176.439 176.439 176.337 0.102 RESID 2 (K): CA 51.573 51.573 51.072 0.501 RESID 2 (K): CB 20.200 20.200 20.761 -0.561 RESID 2 (K): H 8.079 8.079 7.865 0.214 RESID 3 (F): N 123.092 123.092 124.470 -1.378 RESID 3 (F): HA 4.421 4.421 5.101 -0.680 RESID 3 (F): C 175.856 175.856 174.682 1.174 RESID 3 (F): CA 61.665 61.665 60.401 1.264 RESID 3 (F): CB 38.611 38.611 39.889 -1.278 RESID 3 (F): H 8.251 8.251 8.719 -0.468 RESID 4 (I): N 125.149 125.149 118.639 6.510 RESID 4 (I): HA 4.215 4.215 4.675 -0.460 RESID 4 (I): C 175.190 175.190 172.829 2.361 RESID 4 (I): CA 62.779 62.779 61.387 1.392 RESID 4 (I): CB 33.532 33.532 35.649 -2.117 RESID 4 (I): H 7.775 7.775 8.817 -1.042 RESID 5 (P): N 121.258 121.258 118.873 2.385 RESID 5 (P): HA 3.759 3.759 5.098 -1.339 RESID 5 (P): C 174.455 174.455 173.440 1.015 RESID 5 (P): CA 53.340 53.340 50.189 3.151 RESID 5 (P): CB 37.870 37.870 43.058 -5.188 RESID 5 (P): H 8.238 8.238 8.543 -0.305 RESID 6 (S): N 118.930 118.930 125.328 -6.398 RESID 6 (S): HA 4.439 4.439 4.808 -0.369 RESID 6 (S): C 174.756 174.756 175.873 -1.117 RESID 6 (S): CA 55.269 55.269 54.609 0.660 RESID 6 (S): CB 31.970 31.970 28.753 3.217 RESID 6 (S): H 9.042 9.042 8.833 0.209 RESID 7 (R): N 124.908 124.908 124.067 0.841 RESID 7 (R): HA 4.998 4.998 3.979 1.019 RESID 7 (R): C 175.313 175.313 175.749 -0.436 RESID 7 (R): CA 56.469 56.469 57.707 -1.238 RESID 7 (R): CB 32.540 32.540 30.045 2.495 RESID 7 (R): H 7.601 7.601 8.469 -0.868 RESID 8 (A): N 126.210 126.210 117.647 8.563 RESID 8 (A): HA 4.990 4.990 4.270 0.720 RESID 8 (A): C 173.314 173.314 175.696 -2.382 RESID 8 (A): CA 50.770 50.770 49.685 1.085 RESID 8 (A): CB 23.215 23.215 21.302 1.913 RESID 8 (A): H 9.198 9.198 7.108 2.090 RESID 9 (A): N 117.480 117.480 120.516 -3.036 RESID 9 (A): HA 3.604 3.604 4.443 -0.839 RESID 9 (A): C 174.805 174.805 174.952 -0.147 RESID 9 (A): CA 57.825 57.825 62.859 -5.034 RESID 9 (A): CB 35.157 35.157 32.149 3.008 RESID 9 (A): H 8.571 8.571 8.156 0.415 RESID 10 (P): N 127.491 127.491 126.659 0.832 RESID 10 (P): HA 4.469 4.469 4.885 -0.416 RESID 10 (P): C 178.703 178.703 175.256 3.447 RESID 10 (P): CA 51.821 51.821 50.828 0.993 RESID 10 (P): CB 20.197 20.197 23.590 -3.393 RESID 10 (P): H 9.208 9.208 8.636 0.572 RESID 11 (K): N 127.224 127.224 125.728 1.496 RESID 11 (K): HA 4.547 4.547 4.390 0.157 RESID 11 (K): C 175.084 175.084 173.782 1.302 RESID 11 (K): CA 55.345 55.345 49.352 5.993 RESID 11 (K): CB 43.437 43.437 44.176 -0.739 RESID 11 (K): H 8.270 8.270 7.827 0.443 RESID 12 (P): HA 3.755 3.755 4.554 -0.799 RESID 12 (P): C 173.503 173.503 174.669 -1.166 RESID 12 (P): CB 42.787 42.787 39.479 3.308 RESID 13 (P): N 117.819 117.819 123.004 -5.185 RESID 13 (P): HA 4.318 4.318 4.354 -0.036 RESID 13 (P): C 175.940 175.940 175.901 0.039 RESID 13 (P): CA 54.569 54.569 54.120 0.449 RESID 13 (P): CB 41.489 41.489 41.615 -0.126 RESID 13 (P): H 8.361 8.361 8.851 -0.490 RESID 14 (S): N 122.300 122.300 119.216 3.084 RESID 14 (S): HA 4.361 4.361 4.639 -0.278 RESID 14 (S): C 172.522 172.522 175.232 -2.710 RESID 14 (S): CA 56.389 56.389 57.262 -0.873 RESID 14 (S): CB 42.864 42.864 40.827 2.037 RESID 14 (S): H 8.138 8.138 7.541 0.597 RESID 15 (E): N 128.991 128.991 119.426 9.565 RESID 15 (E): HA 4.687 4.687 4.366 0.321 RESID 15 (E): C 172.941 172.941 175.614 -2.673 RESID 15 (E): CA 51.415 51.415 57.690 -6.274 RESID 15 (E): CB 30.190 30.190 29.564 0.626 RESID 15 (E): H 8.234 8.234 8.584 -0.350 RESID 16 (A): HA 4.301 4.301 4.338 -0.037 RESID 16 (A): C 177.175 177.175 175.984 1.191 RESID 16 (A): CA 62.599 62.599 62.507 0.092 RESID 16 (A): CB 34.485 34.485 32.136 2.349 RESID 16 (A): H 8.263 8.263 7.961 0.302 RESID 17 (E): N 119.882 119.882 119.964 -0.082 RESID 17 (E): HA 4.379 4.379 4.695 -0.316 RESID 17 (E): C 175.065 175.065 175.237 -0.172 RESID 17 (E): CA 55.581 55.581 55.429 0.152 RESID 17 (E): CB 31.777 31.777 32.203 -0.426 RESID 17 (E): H 8.952 8.952 7.481 1.471 RESID 18 (N): N 114.565 114.565 120.304 -5.739 RESID 18 (N): HA 4.870 4.870 5.106 -0.236 RESID 18 (N): C 175.256 175.256 174.489 0.767 RESID 18 (N): CA 51.950 51.950 52.030 -0.080 RESID 18 (N): CB 43.446 43.446 41.575 1.871 RESID 18 (N): H 7.177 7.177 9.051 -1.874 RESID 19 (D): N 120.622 120.622 121.114 -0.492 RESID 19 (D): HA 4.512 4.512 4.951 -0.439 RESID 19 (D): C 175.848 175.848 175.508 0.340 RESID 19 (D): CA 56.450 56.450 53.987 2.463 RESID 19 (D): CB 40.659 40.659 41.799 -1.140 RESID 19 (D): H 8.753 8.753 8.438 0.315 RESID 20 (N): N 115.197 115.197 119.088 -3.891 RESID 20 (N): HA 4.765 4.765 5.130 -0.365 RESID 20 (N): C 174.017 174.017 173.654 0.363 RESID 20 (N): CB 37.418 37.418 43.216 -5.798 RESID 20 (N): H 8.124 8.124 9.229 -1.105 RESID 21 (E): N 119.591 119.591 122.850 -3.259 RESID 21 (E): HA 4.849 4.849 4.679 0.170 RESID 21 (E): C 174.638 174.638 174.654 -0.016 RESID 21 (E): CA 54.545 54.545 54.940 -0.395 RESID 21 (E): CB 31.708 31.708 31.606 0.102 RESID 21 (E): H 7.453 7.453 8.326 -0.873 RESID 22 (L): N 126.694 126.694 126.587 0.107 RESID 22 (L): HA 4.355 4.355 3.845 0.510 RESID 22 (L): C 173.258 173.258 177.946 -4.688 RESID 22 (L): CA 53.448 53.448 56.538 -3.090 RESID 22 (L): CB 44.350 44.350 41.498 2.852 RESID 22 (L): H 8.765 8.765 8.821 -0.056 RESID 23 (R): N 123.640 123.640 127.271 -3.631 RESID 23 (R): HA 4.176 4.176 3.857 0.319 RESID 23 (R): C 176.038 176.038 176.122 -0.084 RESID 23 (R): CA 57.119 57.119 55.780 1.339 RESID 23 (R): H 8.023 8.023 8.896 -0.873 RESID 24 (L): N 122.047 122.047 122.914 -0.867 RESID 24 (L): HA 4.926 4.926 4.409 0.517 RESID 24 (L): C 176.320 176.320 175.343 0.977 RESID 24 (L): CA 53.589 53.589 55.920 -2.332 RESID 24 (L): CB 45.841 45.841 42.970 2.871 RESID 24 (L): H 8.686 8.686 8.003 0.683 RESID 25 (A): N 127.826 127.826 123.310 4.516 RESID 25 (A): HA 5.050 5.050 4.769 0.281 RESID 25 (A): C 176.497 176.497 176.008 0.489 RESID 25 (A): CA 49.736 49.736 50.986 -1.250 RESID 25 (A): CB 20.767 20.767 19.677 1.090 RESID 25 (A): H 8.747 8.747 8.367 0.380 RESID 26 (E): N 121.396 121.396 119.386 2.010 RESID 26 (E): HA 3.191 3.191 5.051 -1.860 RESID 26 (E): C 177.095 177.095 174.356 2.739 RESID 26 (E): CA 58.455 58.455 52.717 5.738 RESID 26 (E): CB 29.440 29.440 33.060 -3.620 RESID 26 (E): H 8.756 8.756 8.789 -0.033 RESID 27 (G): N 115.237 115.237 108.234 7.003 RESID 27 (G): C 174.571 174.571 174.948 -0.377 RESID 27 (G): CA 44.776 44.776 43.057 1.719 RESID 27 (G): H 8.878 8.878 8.471 0.407 RESID 28 (D): N 122.805 122.805 126.227 -3.422 RESID 28 (D): HA 4.482 4.482 4.595 -0.113 RESID 28 (D): C 174.781 174.781 176.693 -1.912 RESID 28 (D): CA 55.493 55.493 53.018 2.475 RESID 28 (D): CB 41.734 41.734 38.019 3.715 RESID 28 (D): H 8.655 8.655 8.843 -0.188 RESID 29 (I): N 120.912 120.912 127.798 -6.886 RESID 29 (I): HA 4.909 4.909 4.194 0.715 RESID 29 (I): C 176.392 176.392 175.561 0.831 RESID 29 (I): CA 58.935 58.935 64.916 -5.981 RESID 29 (I): CB 37.610 37.610 39.406 -1.796 RESID 29 (I): H 8.484 8.484 8.469 0.015 RESID 30 (V): N 118.766 118.766 114.122 4.644 RESID 30 (V): HA 4.844 4.844 4.345 0.499 RESID 30 (V): C 173.455 173.455 173.283 0.172 RESID 30 (V): CA 58.135 58.135 60.634 -2.499 RESID 30 (V): CB 35.470 35.470 32.819 2.651 RESID 30 (V): H 8.840 8.840 7.429 1.411 RESID 31 (F): N 118.993 118.993 123.086 -4.093 RESID 31 (F): HA 4.966 4.966 4.602 0.364 RESID 31 (F): C 175.600 175.600 174.409 1.191 RESID 31 (F): CA 56.697 56.697 58.278 -1.581 RESID 31 (F): CB 41.170 41.170 39.984 1.186 RESID 31 (F): H 8.961 8.961 8.877 0.084 RESID 32 (I): N 124.714 124.714 126.632 -1.918 RESID 32 (I): HA 4.370 4.370 4.540 -0.170 RESID 32 (I): C 175.776 175.776 175.989 -0.213 RESID 32 (I): CA 58.549 58.549 60.740 -2.191 RESID 32 (I): CB 36.035 36.035 42.360 -6.325 RESID 32 (I): H 9.043 9.043 8.229 0.814 RESID 33 (S): N 124.251 124.251 115.161 9.090 RESID 33 (S): HA 4.630 4.630 4.093 0.537 RESID 33 (S): C 175.353 175.353 174.178 1.175 RESID 33 (S): CA 59.396 59.396 58.336 1.060 RESID 33 (S): H 9.128 9.128 7.961 1.167 RESID 34 (Y): N 114.956 114.956 116.781 -1.825 RESID 34 (Y): HA 4.848 4.848 4.292 0.556 RESID 34 (Y): C 172.582 172.582 175.955 -3.373 RESID 34 (Y): CA 57.122 57.122 59.115 -1.993 RESID 34 (Y): CB 40.260 40.260 36.508 3.752 RESID 34 (Y): H 7.457 7.457 8.739 -1.282 RESID 35 (K): N 122.237 122.237 115.333 6.904 RESID 35 (K): HA 4.599 4.599 3.666 0.933 RESID 35 (K): C 175.174 175.174 174.670 0.504 RESID 35 (K): CA 55.747 55.747 56.261 -0.514 RESID 35 (K): H 8.697 8.697 8.556 0.141 RESID 36 (H): N 127.413 127.413 117.351 10.062 RESID 36 (H): HA 4.652 4.652 4.811 -0.159 RESID 36 (H): C 175.918 175.918 173.830 2.088 RESID 36 (H): CA 58.334 58.334 54.677 3.657 RESID 36 (H): CB 32.782 32.782 31.880 0.902 RESID 36 (H): H 8.122 8.122 7.703 0.419 RESID 37 (G): N 105.500 105.500 108.781 -3.281 RESID 37 (G): C 174.073 174.073 174.286 -0.213 RESID 37 (G): CA 43.784 43.784 44.045 -0.261 RESID 37 (G): H 8.000 8.000 9.229 -1.229 RESID 38 (Q): N 114.228 114.228 123.371 -9.143 RESID 38 (Q): HA 4.091 4.091 4.716 -0.625 RESID 38 (Q): C 175.546 175.546 174.716 0.830 RESID 38 (Q): CA 56.938 56.938 55.800 1.138 RESID 38 (Q): CB 27.560 27.560 27.629 -0.069 RESID 38 (Q): H 9.025 9.025 7.859 1.166 RESID 39 (G): N 104.000 104.000 115.965 -11.965 RESID 39 (G): C 174.892 174.892 172.635 2.257 RESID 39 (G): CA 45.610 45.610 42.856 2.754 RESID 39 (G): H 8.664 8.664 8.902 -0.238 RESID 40 (W): N 120.355 120.355 120.080 0.275 RESID 40 (W): HA 5.251 5.251 5.391 -0.140 RESID 40 (W): C 175.702 175.702 176.103 -0.401 RESID 40 (W): CA 56.599 56.599 54.746 1.853 RESID 40 (W): CB 33.358 33.358 32.909 0.449 RESID 40 (W): H 7.938 7.938 8.277 -0.339 RESID 41 (L): N 121.736 121.736 123.281 -1.545 RESID 41 (L): HA 4.967 4.967 4.186 0.781 RESID 41 (L): C 174.893 174.893 177.910 -3.017 RESID 41 (L): CA 52.939 52.939 54.325 -1.387 RESID 41 (L): CB 44.656 44.656 42.887 1.769 RESID 41 (L): H 9.626 9.626 8.362 1.264 RESID 42 (V): N 120.248 120.248 119.591 0.657 RESID 42 (V): HA 4.108 4.108 3.763 0.345 RESID 42 (V): C 173.905 173.905 177.128 -3.223 RESID 42 (V): CA 63.299 63.299 64.873 -1.574 RESID 42 (V): CB 31.762 31.762 31.651 0.111 RESID 42 (V): H 8.593 8.593 8.578 0.015 RESID 43 (A): N 130.238 130.238 120.425 9.813 RESID 43 (A): HA 5.489 5.489 4.122 1.367 RESID 43 (A): C 174.736 174.736 178.639 -3.903 RESID 43 (A): CA 49.698 49.698 53.823 -4.125 RESID 43 (A): CB 25.126 25.126 19.230 5.896 RESID 43 (A): H 9.080 9.080 7.900 1.180 RESID 44 (E): N 118.066 118.066 118.632 -0.566 RESID 44 (E): HA 5.370 5.370 4.141 1.229 RESID 44 (E): C 176.343 176.343 176.183 0.160 RESID 44 (E): CA 53.914 53.914 57.409 -3.495 RESID 44 (E): H 9.055 9.055 8.040 1.015 RESID 45 (N): N 118.721 118.721 117.383 1.338 RESID 45 (N): HA 4.820 4.820 4.819 0.001 RESID 45 (N): C 175.581 175.581 174.289 1.292 RESID 45 (N): CA 52.001 52.001 53.671 -1.670 RESID 45 (N): CB 37.767 37.767 39.341 -1.574 RESID 45 (N): H 8.342 8.342 8.197 0.145 RESID 46 (E): N 120.491 120.491 121.964 -1.473 RESID 46 (E): HA 3.950 3.950 4.622 -0.672 RESID 46 (E): C 177.658 177.658 174.836 2.822 RESID 46 (E): CA 60.138 60.138 55.742 4.396 RESID 46 (E): CB 29.508 29.508 31.439 -1.931 RESID 46 (E): H 8.521 8.521 7.800 0.721 RESID 47 (S): N 109.172 109.172 120.233 -11.061 RESID 47 (S): HA 4.376 4.376 5.081 -0.705 RESID 47 (S): C 175.760 175.760 174.042 1.718 RESID 47 (S): CA 58.349 58.349 56.871 1.478 RESID 47 (S): CB 63.906 63.906 66.695 -2.789 RESID 47 (S): H 8.029 8.029 8.557 -0.528 RESID 48 (G): N 112.365 112.365 110.015 2.350 RESID 48 (G): C 174.289 174.289 171.885 2.404 RESID 48 (G): CA 45.946 45.946 45.505 0.441 RESID 48 (G): H 8.002 8.002 8.771 -0.769 RESID 49 (S): N 116.280 116.280 115.177 1.103 RESID 49 (S): HA 4.387 4.387 5.099 -0.712 RESID 49 (S): C 174.474 174.474 174.259 0.215 RESID 49 (S): CA 58.778 58.778 57.738 1.040 RESID 49 (S): CB 64.138 64.138 64.584 -0.446 RESID 49 (S): H 8.529 8.529 8.068 0.461 RESID 50 (K): N 122.336 122.336 117.563 4.773 RESID 50 (K): HA 4.677 4.677 5.135 -0.458 RESID 50 (K): C 173.788 173.788 173.867 -0.079 RESID 50 (K): CA 55.921 55.921 51.818 4.103 RESID 50 (K): CB 36.662 36.662 35.038 1.624 RESID 50 (K): H 7.879 7.879 9.347 -1.468 RESID 51 (T): HA 5.465 5.465 4.056 1.409 RESID 51 (T): C 173.478 173.478 173.848 -0.370 RESID 51 (T): CA 59.703 59.703 61.260 -1.557 RESID 51 (T): CB 71.505 71.505 69.327 2.178 RESID 52 (G): N 110.609 110.609 110.977 -0.368 RESID 52 (G): C 170.386 170.386 175.912 -5.526 RESID 52 (G): CA 45.377 45.377 46.679 -1.302 RESID 52 (G): H 9.039 9.039 8.514 0.525 RESID 53 (L): N 120.239 120.239 118.463 1.776 RESID 53 (L): HA 5.199 5.199 4.341 0.858 RESID 53 (L): C 177.929 177.929 176.707 1.222 RESID 53 (L): CA 54.618 54.618 56.282 -1.665 RESID 53 (L): CB 44.044 44.044 41.616 2.428 RESID 53 (L): H 9.169 9.169 8.445 0.724 RESID 54 (V): N 111.925 111.925 115.830 -3.905 RESID 54 (V): HA 4.840 4.840 4.437 0.403 RESID 54 (V): C 172.319 172.319 174.653 -2.334 RESID 54 (V): CA 57.190 57.190 61.330 -4.140 RESID 54 (V): CB 34.202 34.202 33.769 0.433 RESID 54 (V): H 9.191 9.191 7.656 1.535 RESID 55 (P): HA 4.113 4.113 5.309 -1.196 RESID 55 (P): C 178.107 178.107 176.211 1.896 RESID 55 (P): CA 61.036 61.036 60.269 0.767 RESID 55 (P): CB 31.430 31.430 35.123 -3.693 RESID 56 (E): N 126.923 126.923 120.450 6.473 RESID 56 (E): HA 3.756 3.756 4.700 -0.944 RESID 56 (E): C 177.586 177.586 176.252 1.334 RESID 56 (E): CA 59.052 59.052 54.770 4.282 RESID 56 (E): CB 30.213 30.213 31.392 -1.179 RESID 56 (E): H 8.503 8.503 8.724 -0.221 RESID 57 (E): N 113.138 113.138 127.623 -14.485 RESID 57 (E): HA 4.335 4.335 4.130 0.205 RESID 57 (E): C 175.950 175.950 177.050 -1.100 RESID 57 (E): CA 57.634 57.634 58.282 -0.648 RESID 57 (E): CB 29.815 29.815 29.671 0.144 RESID 57 (E): H 8.743 8.743 8.999 -0.256 RESID 58 (F): N 116.994 116.994 124.301 -7.307 RESID 58 (F): HA 4.787 4.787 4.652 0.135 RESID 58 (F): C 174.773 174.773 174.648 0.125 RESID 58 (F): CB 38.671 38.671 40.300 -1.629 RESID 58 (F): H 8.002 8.002 8.048 -0.046 RESID 59 (V): N 110.037 110.037 122.856 -12.819 RESID 59 (V): HA 5.410 5.410 4.438 0.972 RESID 59 (V): C 173.781 173.781 174.311 -0.530 RESID 59 (V): CA 57.922 57.922 59.947 -2.025 RESID 59 (V): CB 35.172 35.172 34.316 0.856 RESID 59 (V): H 7.328 7.328 8.302 -0.974 RESID 60 (S): HA 4.711 4.711 4.442 0.269 RESID 60 (S): C 174.901 174.901 174.010 0.891 RESID 60 (S): CA 55.416 55.416 59.519 -4.103 RESID 60 (S): CB 64.846 64.846 63.910 0.936 RESID 61 (Y): N 126.709 126.709 115.938 10.771 RESID 61 (Y): HA 4.574 4.574 4.709 -0.135 RESID 61 (Y): C 176.232 176.232 173.787 2.445 RESID 61 (Y): CA 59.240 59.240 57.943 1.297 RESID 61 (Y): CB 37.986 37.986 39.573 -1.587 RESID 61 (Y): H 8.560 8.560 8.285 0.275 RESID 62 (I): N 122.059 122.059 121.504 0.555 RESID 62 (I): HA 4.243 4.243 4.445 -0.202 RESID 62 (I): C 175.812 175.812 175.629 0.183 RESID 62 (I): CA 60.630 60.630 60.217 0.413 RESID 62 (I): CB 39.160 39.160 38.897 0.263 RESID 62 (I): H 8.303 8.303 7.645 0.658 N HA C CA CB H RESID 3 (F): -1.378 -0.680 1.174 1.264 -1.278 -0.468 RESID 4 (I): 6.510 -0.460 2.361 1.392 -2.117 -1.042 RESID 5 (P): 2.385 -1.339 1.015 3.151 -5.188 -0.305 RESID 6 (S): -6.398 -0.369 -1.117 0.660 3.217 0.209 RESID 7 (R): 0.841 1.019 -0.436 -1.238 2.495 -0.868 RESID 8 (A): 8.563 0.720 -2.382 1.085 1.913 2.090 RESID 9 (A): -3.036 -0.839 -0.147 -5.034 3.008 0.415 RESID 10 (P): 0.832 -0.416 3.447 0.993 -3.393 0.572 RESID 11 (K): 1.496 0.157 1.302 5.993 -0.739 0.443 RESID 12 (P): ----- -0.799 -1.166 ----- 3.308 ----- RESID 13 (P): -5.185 -0.036 0.039 0.449 -0.126 -0.490 RESID 14 (S): 3.084 -0.278 -2.710 -0.873 2.037 0.597 RESID 15 (E): 9.565 0.321 -2.673 -6.274 0.626 -0.350 RESID 16 (A): ----- -0.037 1.191 0.092 2.349 0.302 RESID 17 (E): -0.082 -0.316 -0.172 0.152 -0.426 1.471 RESID 18 (N): -5.739 -0.236 0.767 -0.080 1.871 -1.874 RESID 19 (D): -0.492 -0.439 0.340 2.463 -1.140 0.315 RESID 20 (N): -3.891 -0.365 0.363 ----- -5.798 -1.105 RESID 21 (E): -3.259 0.170 -0.016 -0.395 0.102 -0.873 RESID 22 (L): 0.107 0.510 -4.688 -3.090 2.852 -0.056 RESID 23 (R): -3.631 0.319 -0.084 1.339 ----- -0.873 RESID 24 (L): -0.867 0.517 0.977 -2.332 2.871 0.683 RESID 25 (A): 4.516 0.281 0.489 -1.250 1.090 0.380 RESID 26 (E): 2.010 -1.860 2.739 5.738 -3.620 -0.033 RESID 27 (G): 7.003 ----- -0.377 1.719 ----- 0.407 RESID 28 (D): -3.422 -0.113 -1.912 2.475 3.715 -0.188 RESID 29 (I): -6.886 0.715 0.831 -5.981 -1.796 0.015 RESID 30 (V): 4.644 0.499 0.172 -2.499 2.651 1.411 RESID 31 (F): -4.093 0.364 1.191 -1.581 1.186 0.084 RESID 32 (I): -1.918 -0.170 -0.213 -2.191 -6.325 0.814 RESID 33 (S): 9.090 0.537 1.175 1.060 ----- 1.167 RESID 34 (Y): -1.825 0.556 -3.373 -1.993 3.752 -1.282 RESID 35 (K): 6.904 0.933 0.504 -0.514 ----- 0.141 RESID 36 (H): 10.062 -0.159 2.088 3.657 0.902 0.419 RESID 37 (G): -3.281 ----- -0.213 -0.261 ----- -1.229 RESID 38 (Q): -9.143 -0.625 0.830 1.138 -0.069 1.166 RESID 39 (G): -11.965 ----- 2.257 2.754 ----- -0.238 RESID 40 (W): 0.275 -0.140 -0.401 1.853 0.449 -0.339 RESID 41 (L): -1.545 0.781 -3.017 -1.387 1.769 1.264 RESID 42 (V): 0.657 0.345 -3.223 -1.574 0.111 0.015 RESID 43 (A): 9.813 1.367 -3.903 -4.125 5.896 1.180 RESID 44 (E): -0.566 1.229 0.160 -3.495 ----- 1.015 RESID 45 (N): 1.338 0.001 1.292 -1.670 -1.574 0.145 RESID 46 (E): -1.473 -0.672 2.822 4.396 -1.931 0.721 RESID 47 (S): -11.061 -0.705 1.718 1.478 -2.789 -0.528 RESID 48 (G): 2.350 ----- 2.404 0.441 ----- -0.769 RESID 49 (S): 1.103 -0.712 0.215 1.040 -0.446 0.461 RESID 50 (K): 4.773 -0.458 -0.079 4.103 1.624 -1.468 RESID 51 (T): ----- 1.409 -0.370 -1.557 2.178 ----- RESID 52 (G): -0.368 ----- -5.526 -1.302 ----- 0.525 RESID 53 (L): 1.776 0.858 1.222 -1.665 2.428 0.724 RESID 54 (V): -3.905 0.403 -2.334 -4.140 0.433 1.535 RESID 55 (P): ----- -1.196 1.896 0.767 -3.693 ----- RESID 56 (E): 6.473 -0.944 1.334 4.282 -1.179 -0.221 RESID 57 (E): -14.485 0.205 -1.100 -0.648 0.144 -0.256 RESID 58 (F): -7.307 0.135 0.125 ----- -1.629 -0.046 RESID 59 (V): -12.819 0.972 -0.530 -2.025 0.856 -0.974 RESID 60 (S): ----- 0.269 0.891 -4.103 0.936 ----- RESID 61 (Y): 10.771 -0.135 2.445 1.297 -1.587 0.275 RESID 62 (I): 0.555 -0.202 0.183 0.413 0.263 0.658 DATA CS_STAT_INFO N RMS: 5.802 ppm Count: 56 Average Difference: 0.210 +/- 5.851 ppm DATA CS_STAT_INFO HA RMS: 0.647 ppm Count: 79 Average Difference: 0.058 +/- 0.649 ppm DATA CS_STAT_INFO C RMS: 1.861 ppm Count: 61 Average Difference: 0.002 +/- 1.877 ppm DATA CS_STAT_INFO CA RMS: 2.654 ppm Count: 58 Average Difference: 0.088 +/- 2.676 ppm DATA CS_STAT_INFO CB RMS: 2.531 ppm Count: 52 Average Difference: -0.185 +/- 2.548 ppm DATA CS_STAT_INFO HN RMS: 0.839 ppm Count: 65 Average Difference: -0.139 +/- 0.834 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.410 125.410 123.930 1.480 RESID 2 (K): HA 4.118 4.118 4.626 -0.508 RESID 2 (K): C 176.439 176.439 176.018 0.421 RESID 2 (K): CA 51.573 51.573 51.039 0.534 RESID 2 (K): CB 20.200 20.200 21.318 -1.118 RESID 2 (K): H 8.079 8.079 7.833 0.246 RESID 3 (F): N 123.092 123.092 125.079 -1.987 RESID 3 (F): HA 4.421 4.421 5.126 -0.705 RESID 3 (F): C 175.856 175.856 174.795 1.061 RESID 3 (F): CA 61.665 61.665 60.761 0.904 RESID 3 (F): CB 38.611 38.611 39.541 -0.930 RESID 3 (F): H 8.251 8.251 8.801 -0.550 RESID 4 (I): N 125.149 125.149 118.744 6.405 RESID 4 (I): HA 4.215 4.215 4.615 -0.401 RESID 4 (I): C 175.190 175.190 172.867 2.323 RESID 4 (I): CA 62.779 62.779 61.498 1.281 RESID 4 (I): CB 33.532 33.532 35.679 -2.147 RESID 4 (I): H 7.775 7.775 8.908 -1.133 RESID 5 (P): N 121.258 121.258 118.814 2.444 RESID 5 (P): HA 3.759 3.759 5.002 -1.243 RESID 5 (P): C 174.455 174.455 173.498 0.957 RESID 5 (P): CA 53.340 53.340 49.411 3.929 RESID 5 (P): CB 37.870 37.870 42.824 -4.954 RESID 5 (P): H 8.238 8.238 8.679 -0.441 RESID 6 (S): N 118.930 118.930 126.883 -7.953 RESID 6 (S): HA 4.439 4.439 4.770 -0.331 RESID 6 (S): C 174.756 174.756 176.123 -1.367 RESID 6 (S): CA 55.269 55.269 54.691 0.577 RESID 6 (S): CB 31.970 31.970 28.468 3.502 RESID 6 (S): H 9.042 9.042 8.740 0.302 RESID 7 (R): N 124.908 124.908 125.411 -0.503 RESID 7 (R): HA 4.998 4.998 3.889 1.109 RESID 7 (R): C 175.313 175.313 175.651 -0.338 RESID 7 (R): CA 56.469 56.469 58.220 -1.751 RESID 7 (R): CB 32.540 32.540 30.020 2.520 RESID 7 (R): H 7.601 7.601 8.637 -1.036 RESID 8 (A): N 126.210 126.210 117.405 8.805 RESID 8 (A): HA 4.990 4.990 4.247 0.743 RESID 8 (A): C 173.314 173.314 175.765 -2.451 RESID 8 (A): CA 50.770 50.770 49.187 1.583 RESID 8 (A): CB 23.215 23.215 21.054 2.161 RESID 8 (A): H 9.198 9.198 7.273 1.925 RESID 9 (A): N 117.480 117.480 118.839 -1.359 RESID 9 (A): HA 3.604 3.604 4.396 -0.792 RESID 9 (A): C 174.805 174.805 174.763 0.042 RESID 9 (A): CA 57.825 57.825 62.360 -4.535 RESID 9 (A): CB 35.157 35.157 31.896 3.261 RESID 9 (A): H 8.571 8.571 8.175 0.396 RESID 10 (P): N 127.491 127.491 125.569 1.922 RESID 10 (P): HA 4.469 4.469 4.884 -0.415 RESID 10 (P): C 178.703 178.703 175.279 3.424 RESID 10 (P): CA 51.821 51.821 50.970 0.851 RESID 10 (P): CB 20.197 20.197 23.708 -3.511 RESID 10 (P): H 9.208 9.208 8.768 0.440 RESID 11 (K): N 127.224 127.224 125.731 1.493 RESID 11 (K): HA 4.547 4.547 4.451 0.096 RESID 11 (K): C 175.084 175.084 173.824 1.260 RESID 11 (K): CA 55.345 55.345 49.701 5.644 RESID 11 (K): CB 43.437 43.437 43.628 -0.191 RESID 11 (K): H 8.270 8.270 8.020 0.250 RESID 12 (P): HA 3.755 3.755 4.415 -0.660 RESID 12 (P): C 173.503 173.503 174.007 -0.504 RESID 12 (P): CB 42.787 42.787 39.917 2.870 RESID 13 (P): N 117.819 117.819 120.225 -2.406 RESID 13 (P): HA 4.318 4.318 4.358 -0.040 RESID 13 (P): C 175.940 175.940 175.565 0.375 RESID 13 (P): CA 54.569 54.569 54.610 -0.041 RESID 13 (P): CB 41.489 41.489 41.302 0.187 RESID 13 (P): H 8.361 8.361 8.522 -0.161 RESID 14 (S): N 122.300 122.300 118.907 3.393 RESID 14 (S): HA 4.361 4.361 4.566 -0.205 RESID 14 (S): C 172.522 172.522 175.224 -2.702 RESID 14 (S): CA 56.389 56.389 57.192 -0.803 RESID 14 (S): CB 42.864 42.864 39.996 2.868 RESID 14 (S): H 8.138 8.138 7.782 0.356 RESID 15 (E): N 128.991 128.991 119.026 9.965 RESID 15 (E): HA 4.687 4.687 4.419 0.268 RESID 15 (E): C 172.941 172.941 175.503 -2.562 RESID 15 (E): CA 51.415 51.415 57.153 -5.738 RESID 15 (E): CB 30.190 30.190 29.211 0.979 RESID 15 (E): H 8.234 8.234 8.599 -0.365 RESID 16 (A): HA 4.301 4.301 4.308 -0.007 RESID 16 (A): C 177.175 177.175 175.949 1.226 RESID 16 (A): CA 62.599 62.599 62.619 -0.020 RESID 16 (A): CB 34.485 34.485 32.662 1.823 RESID 16 (A): H 8.263 8.263 7.835 0.428 RESID 17 (E): N 119.882 119.882 120.111 -0.229 RESID 17 (E): HA 4.379 4.379 4.652 -0.273 RESID 17 (E): C 175.065 175.065 175.335 -0.270 RESID 17 (E): CA 55.581 55.581 55.535 0.046 RESID 17 (E): CB 31.777 31.777 31.634 0.143 RESID 17 (E): H 8.952 8.952 7.501 1.451 RESID 18 (N): N 114.565 114.565 120.817 -6.252 RESID 18 (N): HA 4.870 4.870 5.121 -0.251 RESID 18 (N): C 175.256 175.256 174.396 0.860 RESID 18 (N): CA 51.950 51.950 51.600 0.350 RESID 18 (N): CB 43.446 43.446 41.480 1.966 RESID 18 (N): H 7.177 7.177 9.062 -1.885 RESID 19 (D): N 120.622 120.622 122.181 -1.559 RESID 19 (D): HA 4.512 4.512 4.775 -0.263 RESID 19 (D): C 175.848 175.848 175.785 0.063 RESID 19 (D): CA 56.450 56.450 54.557 1.893 RESID 19 (D): CB 40.659 40.659 41.638 -0.979 RESID 19 (D): H 8.753 8.753 8.423 0.330 RESID 20 (N): N 115.197 115.197 119.142 -3.945 RESID 20 (N): HA 4.765 4.765 5.130 -0.365 RESID 20 (N): C 174.017 174.017 173.492 0.525 RESID 20 (N): CB 37.418 37.418 43.174 -5.756 RESID 20 (N): H 8.124 8.124 9.089 -0.965 RESID 21 (E): N 119.591 119.591 122.924 -3.333 RESID 21 (E): HA 4.849 4.849 4.679 0.170 RESID 21 (E): C 174.638 174.638 174.655 -0.017 RESID 21 (E): CA 54.545 54.545 54.937 -0.392 RESID 21 (E): CB 31.708 31.708 31.562 0.146 RESID 21 (E): H 7.453 7.453 8.328 -0.875 RESID 22 (L): N 126.694 126.694 126.710 -0.016 RESID 22 (L): HA 4.355 4.355 3.879 0.476 RESID 22 (L): C 173.258 173.258 177.999 -4.741 RESID 22 (L): CA 53.448 53.448 56.491 -3.043 RESID 22 (L): CB 44.350 44.350 41.514 2.837 RESID 22 (L): H 8.765 8.765 8.849 -0.084 RESID 23 (R): N 123.640 123.640 127.929 -4.289 RESID 23 (R): HA 4.176 4.176 3.848 0.328 RESID 23 (R): C 176.038 176.038 175.708 0.330 RESID 23 (R): CA 57.119 57.119 55.715 1.404 RESID 23 (R): H 8.023 8.023 8.972 -0.949 RESID 24 (L): N 122.047 122.047 122.358 -0.311 RESID 24 (L): HA 4.926 4.926 4.422 0.504 RESID 24 (L): C 176.320 176.320 175.859 0.461 RESID 24 (L): CA 53.589 53.589 55.521 -1.932 RESID 24 (L): CB 45.841 45.841 42.954 2.887 RESID 24 (L): H 8.686 8.686 8.079 0.607 RESID 25 (A): N 127.826 127.826 123.980 3.846 RESID 25 (A): HA 5.050 5.050 4.700 0.350 RESID 25 (A): C 176.497 176.497 176.104 0.393 RESID 25 (A): CA 49.736 49.736 50.690 -0.954 RESID 25 (A): CB 20.767 20.767 19.492 1.275 RESID 25 (A): H 8.747 8.747 8.431 0.316 RESID 26 (E): N 121.396 121.396 116.607 4.789 RESID 26 (E): HA 3.191 3.191 4.915 -1.724 RESID 26 (E): C 177.095 177.095 174.217 2.878 RESID 26 (E): CA 58.455 58.455 53.025 5.430 RESID 26 (E): CB 29.440 29.440 32.961 -3.521 RESID 26 (E): H 8.756 8.756 8.734 0.022 RESID 27 (G): N 115.237 115.237 108.877 6.360 RESID 27 (G): C 174.571 174.571 174.872 -0.301 RESID 27 (G): CA 44.776 44.776 43.027 1.749 RESID 27 (G): H 8.878 8.878 8.504 0.374 RESID 28 (D): N 122.805 122.805 125.335 -2.530 RESID 28 (D): HA 4.482 4.482 4.654 -0.172 RESID 28 (D): C 174.781 174.781 176.944 -2.163 RESID 28 (D): CA 55.493 55.493 52.798 2.695 RESID 28 (D): CB 41.734 41.734 37.714 4.020 RESID 28 (D): H 8.655 8.655 8.880 -0.225 RESID 29 (I): N 120.912 120.912 129.578 -8.666 RESID 29 (I): HA 4.909 4.909 4.057 0.852 RESID 29 (I): C 176.392 176.392 175.042 1.350 RESID 29 (I): CA 58.935 58.935 65.438 -6.503 RESID 29 (I): CB 37.610 37.610 39.036 -1.426 RESID 29 (I): H 8.484 8.484 8.688 -0.204 RESID 30 (V): N 118.766 118.766 113.777 4.989 RESID 30 (V): HA 4.844 4.844 4.363 0.481 RESID 30 (V): C 173.455 173.455 173.357 0.098 RESID 30 (V): CA 58.135 58.135 60.828 -2.693 RESID 30 (V): CB 35.470 35.470 32.998 2.472 RESID 30 (V): H 8.840 8.840 7.460 1.380 RESID 31 (F): N 118.993 118.993 123.149 -4.156 RESID 31 (F): HA 4.966 4.966 4.627 0.339 RESID 31 (F): C 175.600 175.600 174.573 1.027 RESID 31 (F): CA 56.697 56.697 57.984 -1.287 RESID 31 (F): CB 41.170 41.170 39.946 1.224 RESID 31 (F): H 8.961 8.961 8.855 0.106 RESID 32 (I): N 124.714 124.714 126.501 -1.787 RESID 32 (I): HA 4.370 4.370 4.498 -0.128 RESID 32 (I): C 175.776 175.776 175.716 0.060 RESID 32 (I): CA 58.549 58.549 60.407 -1.858 RESID 32 (I): CB 36.035 36.035 41.645 -5.610 RESID 32 (I): H 9.043 9.043 8.277 0.766 RESID 33 (S): N 124.251 124.251 115.155 9.096 RESID 33 (S): HA 4.630 4.630 4.142 0.488 RESID 33 (S): C 175.353 175.353 174.473 0.880 RESID 33 (S): CA 59.396 59.396 58.503 0.893 RESID 33 (S): H 9.128 9.128 8.027 1.101 RESID 34 (Y): N 114.956 114.956 116.809 -1.853 RESID 34 (Y): HA 4.848 4.848 4.276 0.572 RESID 34 (Y): C 172.582 172.582 175.909 -3.327 RESID 34 (Y): CA 57.122 57.122 59.099 -1.978 RESID 34 (Y): CB 40.260 40.260 36.521 3.739 RESID 34 (Y): H 7.457 7.457 8.726 -1.269 RESID 35 (K): N 122.237 122.237 115.221 7.016 RESID 35 (K): HA 4.599 4.599 3.641 0.958 RESID 35 (K): C 175.174 175.174 174.639 0.535 RESID 35 (K): CA 55.747 55.747 56.245 -0.497 RESID 35 (K): H 8.697 8.697 8.546 0.151 RESID 36 (H): N 127.413 127.413 117.278 10.135 RESID 36 (H): HA 4.652 4.652 4.821 -0.169 RESID 36 (H): C 175.918 175.918 173.803 2.115 RESID 36 (H): CA 58.334 58.334 54.622 3.712 RESID 36 (H): CB 32.782 32.782 32.002 0.780 RESID 36 (H): H 8.122 8.122 7.710 0.412 RESID 37 (G): N 105.500 105.500 109.168 -3.668 RESID 37 (G): C 174.073 174.073 174.181 -0.108 RESID 37 (G): CA 43.784 43.784 44.032 -0.248 RESID 37 (G): H 8.000 8.000 9.277 -1.277 RESID 38 (Q): N 114.228 114.228 123.997 -9.769 RESID 38 (Q): HA 4.091 4.091 4.731 -0.640 RESID 38 (Q): C 175.546 175.546 174.849 0.697 RESID 38 (Q): CA 56.938 56.938 56.028 0.910 RESID 38 (Q): CB 27.560 27.560 27.445 0.115 RESID 38 (Q): H 9.025 9.025 7.838 1.187 RESID 39 (G): N 104.000 104.000 115.774 -11.774 RESID 39 (G): C 174.892 174.892 172.593 2.299 RESID 39 (G): CA 45.610 45.610 42.989 2.622 RESID 39 (G): H 8.664 8.664 8.877 -0.213 RESID 40 (W): N 120.355 120.355 120.619 -0.264 RESID 40 (W): HA 5.251 5.251 5.430 -0.179 RESID 40 (W): C 175.702 175.702 176.121 -0.419 RESID 40 (W): CA 56.599 56.599 54.757 1.842 RESID 40 (W): CB 33.358 33.358 32.904 0.455 RESID 40 (W): H 7.938 7.938 8.279 -0.341 RESID 41 (L): N 121.736 121.736 121.981 -0.245 RESID 41 (L): HA 4.967 4.967 4.159 0.808 RESID 41 (L): C 174.893 174.893 177.636 -2.743 RESID 41 (L): CA 52.939 52.939 54.551 -1.612 RESID 41 (L): CB 44.656 44.656 43.436 1.220 RESID 41 (L): H 9.626 9.626 8.421 1.205 RESID 42 (V): N 120.248 120.248 118.425 1.823 RESID 42 (V): HA 4.108 4.108 3.792 0.316 RESID 42 (V): C 173.905 173.905 177.532 -3.627 RESID 42 (V): CA 63.299 63.299 64.618 -1.319 RESID 42 (V): CB 31.762 31.762 31.773 -0.011 RESID 42 (V): H 8.593 8.593 8.535 0.058 RESID 43 (A): N 130.238 130.238 120.148 10.090 RESID 43 (A): HA 5.489 5.489 4.097 1.392 RESID 43 (A): C 174.736 174.736 178.478 -3.742 RESID 43 (A): CA 49.698 49.698 53.326 -3.628 RESID 43 (A): CB 25.126 25.126 19.210 5.915 RESID 43 (A): H 9.080 9.080 8.057 1.023 RESID 44 (E): N 118.066 118.066 118.831 -0.765 RESID 44 (E): HA 5.370 5.370 4.209 1.161 RESID 44 (E): C 176.343 176.343 176.156 0.187 RESID 44 (E): CA 53.914 53.914 57.500 -3.586 RESID 44 (E): H 9.055 9.055 7.767 1.288 RESID 45 (N): N 118.721 118.721 117.167 1.554 RESID 45 (N): HA 4.820 4.820 4.815 0.005 RESID 45 (N): C 175.581 175.581 174.735 0.846 RESID 45 (N): CA 52.001 52.001 53.791 -1.790 RESID 45 (N): CB 37.767 37.767 39.332 -1.565 RESID 45 (N): H 8.342 8.342 8.347 -0.005 RESID 46 (E): N 120.491 120.491 122.000 -1.509 RESID 46 (E): HA 3.950 3.950 4.618 -0.668 RESID 46 (E): C 177.658 177.658 174.592 3.066 RESID 46 (E): CA 60.138 60.138 55.859 4.279 RESID 46 (E): CB 29.508 29.508 31.814 -2.306 RESID 46 (E): H 8.521 8.521 7.802 0.719 RESID 47 (S): N 109.172 109.172 120.507 -11.335 RESID 47 (S): HA 4.376 4.376 5.044 -0.668 RESID 47 (S): C 175.760 175.760 173.719 2.041 RESID 47 (S): CA 58.349 58.349 57.156 1.193 RESID 47 (S): CB 63.906 63.906 66.530 -2.624 RESID 47 (S): H 8.029 8.029 8.585 -0.556 RESID 48 (G): N 112.365 112.365 111.715 0.650 RESID 48 (G): C 174.289 174.289 171.885 2.404 RESID 48 (G): CA 45.946 45.946 45.088 0.858 RESID 48 (G): H 8.002 8.002 8.964 -0.962 RESID 49 (S): N 116.280 116.280 115.538 0.742 RESID 49 (S): HA 4.387 4.387 4.995 -0.608 RESID 49 (S): C 174.474 174.474 174.248 0.226 RESID 49 (S): CA 58.778 58.778 57.576 1.202 RESID 49 (S): CB 64.138 64.138 65.053 -0.915 RESID 49 (S): H 8.529 8.529 8.022 0.507 RESID 50 (K): N 122.336 122.336 116.448 5.888 RESID 50 (K): HA 4.677 4.677 5.322 -0.645 RESID 50 (K): C 173.788 173.788 174.124 -0.336 RESID 50 (K): CA 55.921 55.921 52.049 3.872 RESID 50 (K): CB 36.662 36.662 35.566 1.096 RESID 50 (K): H 7.879 7.879 9.318 -1.439 RESID 51 (T): HA 5.465 5.465 4.009 1.456 RESID 51 (T): C 173.478 173.478 173.915 -0.437 RESID 51 (T): CA 59.703 59.703 61.503 -1.800 RESID 51 (T): CB 71.505 71.505 69.266 2.239 RESID 52 (G): N 110.609 110.609 110.232 0.377 RESID 52 (G): C 170.386 170.386 176.617 -6.231 RESID 52 (G): CA 45.377 45.377 46.867 -1.490 RESID 52 (G): H 9.039 9.039 8.361 0.678 RESID 53 (L): N 120.239 120.239 119.944 0.295 RESID 53 (L): HA 5.199 5.199 4.244 0.955 RESID 53 (L): C 177.929 177.929 176.364 1.565 RESID 53 (L): CA 54.618 54.618 55.750 -1.132 RESID 53 (L): CB 44.044 44.044 41.365 2.679 RESID 53 (L): H 9.169 9.169 8.461 0.708 RESID 54 (V): N 111.925 111.925 115.672 -3.747 RESID 54 (V): HA 4.840 4.840 4.535 0.305 RESID 54 (V): C 172.319 172.319 174.484 -2.165 RESID 54 (V): CA 57.190 57.190 60.655 -3.465 RESID 54 (V): CB 34.202 34.202 33.461 0.742 RESID 54 (V): H 9.191 9.191 7.739 1.452 RESID 55 (P): HA 4.113 4.113 5.292 -1.179 RESID 55 (P): C 178.107 178.107 176.002 2.105 RESID 55 (P): CA 61.036 61.036 60.341 0.695 RESID 55 (P): CB 31.430 31.430 35.475 -4.045 RESID 56 (E): N 126.923 126.923 120.770 6.153 RESID 56 (E): HA 3.756 3.756 4.659 -0.903 RESID 56 (E): C 177.586 177.586 176.039 1.547 RESID 56 (E): CA 59.052 59.052 54.915 4.137 RESID 56 (E): CB 30.213 30.213 31.487 -1.274 RESID 56 (E): H 8.503 8.503 8.702 -0.199 RESID 57 (E): N 113.138 113.138 127.656 -14.518 RESID 57 (E): HA 4.335 4.335 4.303 0.032 RESID 57 (E): C 175.950 175.950 177.097 -1.147 RESID 57 (E): CA 57.634 57.634 58.127 -0.492 RESID 57 (E): CB 29.815 29.815 29.227 0.588 RESID 57 (E): H 8.743 8.743 8.983 -0.240 RESID 58 (F): N 116.994 116.994 124.544 -7.550 RESID 58 (F): HA 4.787 4.787 4.587 0.200 RESID 58 (F): C 174.773 174.773 174.997 -0.224 RESID 58 (F): CB 38.671 38.671 40.021 -1.350 RESID 58 (F): H 8.002 8.002 7.932 0.070 RESID 59 (V): N 110.037 110.037 122.551 -12.514 RESID 59 (V): HA 5.410 5.410 4.432 0.978 RESID 59 (V): C 173.781 173.781 174.276 -0.495 RESID 59 (V): CA 57.922 57.922 59.826 -1.904 RESID 59 (V): CB 35.172 35.172 34.509 0.663 RESID 59 (V): H 7.328 7.328 8.246 -0.918 RESID 60 (S): HA 4.711 4.711 4.443 0.268 RESID 60 (S): C 174.901 174.901 173.954 0.947 RESID 60 (S): CA 55.416 55.416 59.578 -4.162 RESID 60 (S): CB 64.846 64.846 63.874 0.972 RESID 61 (Y): N 126.709 126.709 115.904 10.805 RESID 61 (Y): HA 4.574 4.574 4.670 -0.096 RESID 61 (Y): C 176.232 176.232 174.285 1.947 RESID 61 (Y): CA 59.240 59.240 58.188 1.052 RESID 61 (Y): CB 37.986 37.986 39.154 -1.168 RESID 61 (Y): H 8.560 8.560 8.102 0.458 RESID 62 (I): N 122.059 122.059 118.911 3.148 RESID 62 (I): HA 4.243 4.243 4.402 -0.159 RESID 62 (I): C 175.812 175.812 175.718 0.094 RESID 62 (I): CA 60.630 60.630 61.332 -0.702 RESID 62 (I): CB 39.160 39.160 37.936 1.224 RESID 62 (I): H 8.303 8.303 7.907 0.396 N HA C CA CB H RESID 3 (F): -1.987 -0.705 1.061 0.904 -0.930 -0.550 RESID 4 (I): 6.405 -0.401 2.323 1.281 -2.147 -1.133 RESID 5 (P): 2.444 -1.243 0.957 3.929 -4.954 -0.441 RESID 6 (S): -7.953 -0.331 -1.367 0.577 3.502 0.302 RESID 7 (R): -0.503 1.109 -0.338 -1.751 2.520 -1.036 RESID 8 (A): 8.805 0.743 -2.451 1.583 2.161 1.925 RESID 9 (A): -1.359 -0.792 0.042 -4.535 3.261 0.396 RESID 10 (P): 1.922 -0.415 3.424 0.851 -3.511 0.440 RESID 11 (K): 1.493 0.096 1.260 5.644 -0.191 0.250 RESID 12 (P): ----- -0.660 -0.504 ----- 2.870 ----- RESID 13 (P): -2.406 -0.040 0.375 -0.041 0.187 -0.161 RESID 14 (S): 3.393 -0.205 -2.702 -0.803 2.868 0.356 RESID 15 (E): 9.965 0.268 -2.562 -5.738 0.979 -0.365 RESID 16 (A): ----- -0.007 1.226 -0.020 1.823 0.428 RESID 17 (E): -0.229 -0.273 -0.270 0.046 0.143 1.451 RESID 18 (N): -6.252 -0.251 0.860 0.350 1.966 -1.885 RESID 19 (D): -1.559 -0.263 0.063 1.893 -0.979 0.330 RESID 20 (N): -3.945 -0.365 0.525 ----- -5.756 -0.965 RESID 21 (E): -3.333 0.170 -0.017 -0.392 0.146 -0.875 RESID 22 (L): -0.016 0.476 -4.741 -3.043 2.837 -0.084 RESID 23 (R): -4.289 0.328 0.330 1.404 ----- -0.949 RESID 24 (L): -0.311 0.504 0.461 -1.932 2.887 0.607 RESID 25 (A): 3.846 0.350 0.393 -0.954 1.275 0.316 RESID 26 (E): 4.789 -1.724 2.878 5.430 -3.521 0.022 RESID 27 (G): 6.360 ----- -0.301 1.749 ----- 0.374 RESID 28 (D): -2.530 -0.172 -2.163 2.695 4.020 -0.225 RESID 29 (I): -8.666 0.852 1.350 -6.503 -1.426 -0.204 RESID 30 (V): 4.989 0.481 0.098 -2.693 2.472 1.380 RESID 31 (F): -4.156 0.339 1.027 -1.287 1.224 0.106 RESID 32 (I): -1.787 -0.128 0.060 -1.858 -5.610 0.766 RESID 33 (S): 9.096 0.488 0.880 0.893 ----- 1.101 RESID 34 (Y): -1.853 0.572 -3.327 -1.978 3.739 -1.269 RESID 35 (K): 7.016 0.958 0.535 -0.497 ----- 0.151 RESID 36 (H): 10.135 -0.169 2.115 3.712 0.780 0.412 RESID 37 (G): -3.668 ----- -0.108 -0.248 ----- -1.277 RESID 38 (Q): -9.769 -0.640 0.697 0.910 0.115 1.187 RESID 39 (G): -11.774 ----- 2.299 2.622 ----- -0.213 RESID 40 (W): -0.264 -0.179 -0.419 1.842 0.455 -0.341 RESID 41 (L): -0.245 0.808 -2.743 -1.612 1.220 1.205 RESID 42 (V): 1.823 0.316 -3.627 -1.319 -0.011 0.058 RESID 43 (A): 10.090 1.392 -3.742 -3.628 5.915 1.023 RESID 44 (E): -0.765 1.161 0.187 -3.586 ----- 1.288 RESID 45 (N): 1.554 0.005 0.846 -1.790 -1.565 -0.005 RESID 46 (E): -1.509 -0.668 3.066 4.279 -2.306 0.719 RESID 47 (S): -11.335 -0.668 2.041 1.193 -2.624 -0.556 RESID 48 (G): 0.650 ----- 2.404 0.858 ----- -0.962 RESID 49 (S): 0.742 -0.608 0.226 1.202 -0.915 0.507 RESID 50 (K): 5.888 -0.645 -0.336 3.872 1.096 -1.439 RESID 51 (T): ----- 1.456 -0.437 -1.800 2.239 ----- RESID 52 (G): 0.377 ----- -6.231 -1.490 ----- 0.678 RESID 53 (L): 0.295 0.955 1.565 -1.132 2.679 0.708 RESID 54 (V): -3.747 0.305 -2.165 -3.465 0.742 1.452 RESID 55 (P): ----- -1.179 2.105 0.695 -4.045 ----- RESID 56 (E): 6.153 -0.903 1.547 4.137 -1.274 -0.199 RESID 57 (E): -14.518 0.032 -1.147 -0.492 0.588 -0.240 RESID 58 (F): -7.550 0.200 -0.224 ----- -1.350 0.070 RESID 59 (V): -12.514 0.978 -0.495 -1.904 0.663 -0.918 RESID 60 (S): ----- 0.268 0.947 -4.162 0.972 ----- RESID 61 (Y): 10.805 -0.096 1.947 1.052 -1.168 0.458 RESID 62 (I): 3.148 -0.159 0.094 -0.702 1.224 0.396 DATA CS_STAT_INFO N RMS: 5.937 ppm Count: 56 Average Difference: 0.127 +/- 5.989 ppm DATA CS_STAT_INFO HA RMS: 0.643 ppm Count: 79 Average Difference: 0.047 +/- 0.646 ppm DATA CS_STAT_INFO C RMS: 1.905 ppm Count: 61 Average Difference: -0.004 +/- 1.921 ppm DATA CS_STAT_INFO CA RMS: 2.575 ppm Count: 58 Average Difference: 0.090 +/- 2.596 ppm DATA CS_STAT_INFO CB RMS: 2.516 ppm Count: 52 Average Difference: -0.272 +/- 2.525 ppm DATA CS_STAT_INFO HN RMS: 0.818 ppm Count: 65 Average Difference: -0.111 +/- 0.817 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.410 125.410 124.047 1.363 RESID 2 (K): HA 4.118 4.118 4.622 -0.504 RESID 2 (K): C 176.439 176.439 176.102 0.337 RESID 2 (K): CA 51.573 51.573 50.898 0.675 RESID 2 (K): CB 20.200 20.200 21.193 -0.993 RESID 2 (K): H 8.079 8.079 7.870 0.209 RESID 3 (F): N 123.092 123.092 125.091 -1.999 RESID 3 (F): HA 4.421 4.421 4.989 -0.568 RESID 3 (F): C 175.856 175.856 174.803 1.053 RESID 3 (F): CA 61.665 61.665 61.080 0.585 RESID 3 (F): CB 38.611 38.611 39.370 -0.759 RESID 3 (F): H 8.251 8.251 8.814 -0.563 RESID 4 (I): N 125.149 125.149 118.884 6.265 RESID 4 (I): HA 4.215 4.215 4.475 -0.260 RESID 4 (I): C 175.190 175.190 172.831 2.359 RESID 4 (I): CA 62.779 62.779 61.547 1.232 RESID 4 (I): CB 33.532 33.532 35.714 -2.182 RESID 4 (I): H 7.775 7.775 8.902 -1.127 RESID 5 (P): N 121.258 121.258 119.679 1.579 RESID 5 (P): HA 3.759 3.759 5.231 -1.472 RESID 5 (P): C 174.455 174.455 173.530 0.925 RESID 5 (P): CA 53.340 53.340 49.340 4.000 RESID 5 (P): CB 37.870 37.870 42.633 -4.763 RESID 5 (P): H 8.238 8.238 8.577 -0.339 RESID 6 (S): N 118.930 118.930 127.344 -8.414 RESID 6 (S): HA 4.439 4.439 4.851 -0.412 RESID 6 (S): C 174.756 174.756 175.999 -1.243 RESID 6 (S): CA 55.269 55.269 54.896 0.373 RESID 6 (S): CB 31.970 31.970 29.263 2.707 RESID 6 (S): H 9.042 9.042 8.679 0.363 RESID 7 (R): N 124.908 124.908 122.891 2.017 RESID 7 (R): HA 4.998 4.998 4.112 0.886 RESID 7 (R): C 175.313 175.313 175.652 -0.339 RESID 7 (R): CA 56.469 56.469 56.805 -0.336 RESID 7 (R): CB 32.540 32.540 30.271 2.268 RESID 7 (R): H 7.601 7.601 8.568 -0.967 RESID 8 (A): N 126.210 126.210 118.436 7.774 RESID 8 (A): HA 4.990 4.990 4.206 0.784 RESID 8 (A): C 173.314 173.314 175.636 -2.322 RESID 8 (A): CA 50.770 50.770 49.832 0.938 RESID 8 (A): CB 23.215 23.215 21.026 2.189 RESID 8 (A): H 9.198 9.198 7.038 2.160 RESID 9 (A): N 117.480 117.480 120.923 -3.443 RESID 9 (A): HA 3.604 3.604 4.395 -0.791 RESID 9 (A): C 174.805 174.805 175.024 -0.219 RESID 9 (A): CA 57.825 57.825 63.002 -5.177 RESID 9 (A): CB 35.157 35.157 32.142 3.015 RESID 9 (A): H 8.571 8.571 8.130 0.441 RESID 10 (P): N 127.491 127.491 125.694 1.797 RESID 10 (P): HA 4.469 4.469 4.890 -0.421 RESID 10 (P): C 178.703 178.703 175.183 3.520 RESID 10 (P): CA 51.821 51.821 51.069 0.752 RESID 10 (P): CB 20.197 20.197 23.727 -3.530 RESID 10 (P): H 9.208 9.208 8.753 0.455 RESID 11 (K): N 127.224 127.224 125.698 1.526 RESID 11 (K): HA 4.547 4.547 4.497 0.050 RESID 11 (K): C 175.084 175.084 173.841 1.243 RESID 11 (K): CA 55.345 55.345 49.653 5.692 RESID 11 (K): CB 43.437 43.437 43.636 -0.199 RESID 11 (K): H 8.270 8.270 7.934 0.336 RESID 12 (P): HA 3.755 3.755 4.450 -0.695 RESID 12 (P): C 173.503 173.503 174.090 -0.587 RESID 12 (P): CB 42.787 42.787 39.798 2.989 RESID 13 (P): N 117.819 117.819 119.667 -1.848 RESID 13 (P): HA 4.318 4.318 4.466 -0.148 RESID 13 (P): C 175.940 175.940 175.522 0.418 RESID 13 (P): CA 54.569 54.569 54.054 0.515 RESID 13 (P): CB 41.489 41.489 41.349 0.140 RESID 13 (P): H 8.361 8.361 8.514 -0.153 RESID 14 (S): N 122.300 122.300 118.970 3.330 RESID 14 (S): HA 4.361 4.361 4.647 -0.286 RESID 14 (S): C 172.522 172.522 175.355 -2.833 RESID 14 (S): CA 56.389 56.389 57.149 -0.760 RESID 14 (S): CB 42.864 42.864 40.384 2.480 RESID 14 (S): H 8.138 8.138 7.738 0.400 RESID 15 (E): N 128.991 128.991 119.343 9.648 RESID 15 (E): HA 4.687 4.687 4.418 0.269 RESID 15 (E): C 172.941 172.941 175.591 -2.650 RESID 15 (E): CA 51.415 51.415 57.189 -5.774 RESID 15 (E): CB 30.190 30.190 29.262 0.928 RESID 15 (E): H 8.234 8.234 8.571 -0.337 RESID 16 (A): HA 4.301 4.301 4.304 -0.003 RESID 16 (A): C 177.175 177.175 176.012 1.163 RESID 16 (A): CA 62.599 62.599 62.422 0.177 RESID 16 (A): CB 34.485 34.485 32.372 2.113 RESID 16 (A): H 8.263 8.263 7.861 0.402 RESID 17 (E): N 119.882 119.882 120.088 -0.206 RESID 17 (E): HA 4.379 4.379 4.710 -0.332 RESID 17 (E): C 175.065 175.065 175.210 -0.145 RESID 17 (E): CA 55.581 55.581 55.138 0.443 RESID 17 (E): CB 31.777 31.777 32.050 -0.273 RESID 17 (E): H 8.952 8.952 7.574 1.378 RESID 18 (N): N 114.565 114.565 119.686 -5.121 RESID 18 (N): HA 4.870 4.870 5.108 -0.238 RESID 18 (N): C 175.256 175.256 174.484 0.772 RESID 18 (N): CA 51.950 51.950 51.626 0.324 RESID 18 (N): CB 43.446 43.446 41.264 2.182 RESID 18 (N): H 7.177 7.177 9.010 -1.833 RESID 19 (D): N 120.622 120.622 121.545 -0.923 RESID 19 (D): HA 4.512 4.512 4.697 -0.185 RESID 19 (D): C 175.848 175.848 175.460 0.388 RESID 19 (D): CA 56.450 56.450 54.272 2.178 RESID 19 (D): CB 40.659 40.659 41.821 -1.161 RESID 19 (D): H 8.753 8.753 8.492 0.261 RESID 20 (N): N 115.197 115.197 117.676 -2.479 RESID 20 (N): HA 4.765 4.765 5.160 -0.395 RESID 20 (N): C 174.017 174.017 173.981 0.036 RESID 20 (N): CB 37.418 37.418 43.448 -6.030 RESID 20 (N): H 8.124 8.124 8.692 -0.568 RESID 21 (E): N 119.591 119.591 124.044 -4.453 RESID 21 (E): HA 4.849 4.849 4.785 0.064 RESID 21 (E): C 174.638 174.638 174.640 -0.002 RESID 21 (E): CA 54.545 54.545 55.303 -0.758 RESID 21 (E): CB 31.708 31.708 32.063 -0.355 RESID 21 (E): H 7.453 7.453 8.773 -1.320 RESID 22 (L): N 126.694 126.694 125.987 0.707 RESID 22 (L): HA 4.355 4.355 3.866 0.489 RESID 22 (L): C 173.258 173.258 177.546 -4.288 RESID 22 (L): CA 53.448 53.448 56.610 -3.162 RESID 22 (L): CB 44.350 44.350 41.616 2.734 RESID 22 (L): H 8.765 8.765 8.747 0.018 RESID 23 (R): N 123.640 123.640 127.175 -3.535 RESID 23 (R): HA 4.176 4.176 3.806 0.370 RESID 23 (R): C 176.038 176.038 175.932 0.106 RESID 23 (R): CA 57.119 57.119 55.772 1.347 RESID 23 (R): H 8.023 8.023 8.856 -0.833 RESID 24 (L): N 122.047 122.047 121.453 0.594 RESID 24 (L): HA 4.926 4.926 4.408 0.518 RESID 24 (L): C 176.320 176.320 175.438 0.882 RESID 24 (L): CA 53.589 53.589 54.482 -0.893 RESID 24 (L): CB 45.841 45.841 43.449 2.392 RESID 24 (L): H 8.686 8.686 7.898 0.788 RESID 25 (A): N 127.826 127.826 124.334 3.492 RESID 25 (A): HA 5.050 5.050 4.424 0.626 RESID 25 (A): C 176.497 176.497 176.330 0.167 RESID 25 (A): CA 49.736 49.736 50.254 -0.518 RESID 25 (A): CB 20.767 20.767 19.038 1.729 RESID 25 (A): H 8.747 8.747 8.359 0.388 RESID 26 (E): N 121.396 121.396 120.856 0.540 RESID 26 (E): HA 3.191 3.191 4.921 -1.730 RESID 26 (E): C 177.095 177.095 174.141 2.954 RESID 26 (E): CA 58.455 58.455 53.077 5.378 RESID 26 (E): CB 29.440 29.440 32.823 -3.383 RESID 26 (E): H 8.756 8.756 8.742 0.014 RESID 27 (G): N 115.237 115.237 109.521 5.716 RESID 27 (G): C 174.571 174.571 174.646 -0.075 RESID 27 (G): CA 44.776 44.776 43.044 1.732 RESID 27 (G): H 8.878 8.878 8.471 0.407 RESID 28 (D): N 122.805 122.805 125.311 -2.506 RESID 28 (D): HA 4.482 4.482 4.636 -0.154 RESID 28 (D): C 174.781 174.781 176.846 -2.065 RESID 28 (D): CA 55.493 55.493 52.762 2.731 RESID 28 (D): CB 41.734 41.734 37.843 3.891 RESID 28 (D): H 8.655 8.655 8.859 -0.204 RESID 29 (I): N 120.912 120.912 129.573 -8.661 RESID 29 (I): HA 4.909 4.909 4.068 0.841 RESID 29 (I): C 176.392 176.392 174.935 1.457 RESID 29 (I): CA 58.935 58.935 65.764 -6.830 RESID 29 (I): CB 37.610 37.610 39.069 -1.459 RESID 29 (I): H 8.484 8.484 8.773 -0.289 RESID 30 (V): N 118.766 118.766 114.106 4.660 RESID 30 (V): HA 4.844 4.844 4.376 0.468 RESID 30 (V): C 173.455 173.455 173.504 -0.049 RESID 30 (V): CA 58.135 58.135 60.984 -2.849 RESID 30 (V): CB 35.470 35.470 33.234 2.236 RESID 30 (V): H 8.840 8.840 7.482 1.358 RESID 31 (F): N 118.993 118.993 124.575 -5.582 RESID 31 (F): HA 4.966 4.966 4.556 0.410 RESID 31 (F): C 175.600 175.600 174.590 1.010 RESID 31 (F): CA 56.697 56.697 58.107 -1.410 RESID 31 (F): CB 41.170 41.170 39.816 1.354 RESID 31 (F): H 8.961 8.961 8.660 0.301 RESID 32 (I): N 124.714 124.714 126.149 -1.435 RESID 32 (I): HA 4.370 4.370 4.464 -0.094 RESID 32 (I): C 175.776 175.776 175.644 0.132 RESID 32 (I): CA 58.549 58.549 60.457 -1.908 RESID 32 (I): CB 36.035 36.035 41.627 -5.593 RESID 32 (I): H 9.043 9.043 8.210 0.833 RESID 33 (S): N 124.251 124.251 115.528 8.723 RESID 33 (S): HA 4.630 4.630 4.129 0.501 RESID 33 (S): C 175.353 175.353 174.511 0.842 RESID 33 (S): CA 59.396 59.396 58.646 0.750 RESID 33 (S): H 9.128 9.128 8.088 1.040 RESID 34 (Y): N 114.956 114.956 116.813 -1.857 RESID 34 (Y): HA 4.848 4.848 4.283 0.565 RESID 34 (Y): C 172.582 172.582 175.940 -3.358 RESID 34 (Y): CA 57.122 57.122 59.071 -1.949 RESID 34 (Y): CB 40.260 40.260 36.468 3.792 RESID 34 (Y): H 7.457 7.457 8.726 -1.269 RESID 35 (K): N 122.237 122.237 115.100 7.137 RESID 35 (K): HA 4.599 4.599 3.635 0.964 RESID 35 (K): C 175.174 175.174 174.645 0.529 RESID 35 (K): CA 55.747 55.747 56.251 -0.504 RESID 35 (K): H 8.697 8.697 8.534 0.163 RESID 36 (H): N 127.413 127.413 117.416 9.997 RESID 36 (H): HA 4.652 4.652 4.835 -0.183 RESID 36 (H): C 175.918 175.918 173.818 2.100 RESID 36 (H): CA 58.334 58.334 54.635 3.699 RESID 36 (H): CB 32.782 32.782 31.957 0.825 RESID 36 (H): H 8.122 8.122 7.694 0.428 RESID 37 (G): N 105.500 105.500 109.127 -3.627 RESID 37 (G): C 174.073 174.073 174.154 -0.081 RESID 37 (G): CA 43.784 43.784 43.990 -0.207 RESID 37 (G): H 8.000 8.000 9.259 -1.259 RESID 38 (Q): N 114.228 114.228 123.742 -9.514 RESID 38 (Q): HA 4.091 4.091 4.585 -0.494 RESID 38 (Q): C 175.546 175.546 174.844 0.702 RESID 38 (Q): CA 56.938 56.938 56.155 0.783 RESID 38 (Q): CB 27.560 27.560 27.327 0.233 RESID 38 (Q): H 9.025 9.025 7.765 1.260 RESID 39 (G): N 104.000 104.000 116.072 -12.072 RESID 39 (G): C 174.892 174.892 172.591 2.301 RESID 39 (G): CA 45.610 45.610 42.808 2.802 RESID 39 (G): H 8.664 8.664 8.979 -0.315 RESID 40 (W): N 120.355 120.355 118.993 1.362 RESID 40 (W): HA 5.251 5.251 5.484 -0.233 RESID 40 (W): C 175.702 175.702 176.474 -0.772 RESID 40 (W): CA 56.599 56.599 54.600 1.999 RESID 40 (W): CB 33.358 33.358 32.913 0.445 RESID 40 (W): H 7.938 7.938 8.323 -0.385 RESID 41 (L): N 121.736 121.736 123.227 -1.491 RESID 41 (L): HA 4.967 4.967 4.072 0.895 RESID 41 (L): C 174.893 174.893 177.360 -2.467 RESID 41 (L): CA 52.939 52.939 54.564 -1.625 RESID 41 (L): CB 44.656 44.656 42.308 2.348 RESID 41 (L): H 9.626 9.626 8.682 0.944 RESID 42 (V): N 120.248 120.248 118.917 1.331 RESID 42 (V): HA 4.108 4.108 3.756 0.352 RESID 42 (V): C 173.905 173.905 177.260 -3.355 RESID 42 (V): CA 63.299 63.299 64.895 -1.597 RESID 42 (V): CB 31.762 31.762 31.771 -0.009 RESID 42 (V): H 8.593 8.593 8.620 -0.027 RESID 43 (A): N 130.238 130.238 119.995 10.243 RESID 43 (A): HA 5.489 5.489 4.198 1.291 RESID 43 (A): C 174.736 174.736 178.292 -3.556 RESID 43 (A): CA 49.698 49.698 52.766 -3.068 RESID 43 (A): CB 25.126 25.126 19.280 5.846 RESID 43 (A): H 9.080 9.080 7.930 1.150 RESID 44 (E): N 118.066 118.066 119.951 -1.885 RESID 44 (E): HA 5.370 5.370 4.152 1.218 RESID 44 (E): C 176.343 176.343 176.283 0.060 RESID 44 (E): CA 53.914 53.914 56.870 -2.956 RESID 44 (E): H 9.055 9.055 8.204 0.851 RESID 45 (N): N 118.721 118.721 117.684 1.037 RESID 45 (N): HA 4.820 4.820 4.808 0.012 RESID 45 (N): C 175.581 175.581 174.556 1.025 RESID 45 (N): CA 52.001 52.001 53.337 -1.336 RESID 45 (N): CB 37.767 37.767 39.805 -2.038 RESID 45 (N): H 8.342 8.342 8.173 0.169 RESID 46 (E): N 120.491 120.491 122.227 -1.736 RESID 46 (E): HA 3.950 3.950 4.636 -0.686 RESID 46 (E): C 177.658 177.658 174.715 2.943 RESID 46 (E): CA 60.138 60.138 55.739 4.399 RESID 46 (E): CB 29.508 29.508 32.176 -2.668 RESID 46 (E): H 8.521 8.521 8.115 0.406 RESID 47 (S): N 109.172 109.172 120.534 -11.362 RESID 47 (S): HA 4.376 4.376 5.102 -0.726 RESID 47 (S): C 175.760 175.760 173.825 1.935 RESID 47 (S): CA 58.349 58.349 57.095 1.254 RESID 47 (S): CB 63.906 63.906 66.680 -2.774 RESID 47 (S): H 8.029 8.029 8.559 -0.530 RESID 48 (G): N 112.365 112.365 110.073 2.292 RESID 48 (G): C 174.289 174.289 171.812 2.477 RESID 48 (G): CA 45.946 45.946 45.446 0.500 RESID 48 (G): H 8.002 8.002 9.070 -1.068 RESID 49 (S): N 116.280 116.280 115.376 0.904 RESID 49 (S): HA 4.387 4.387 5.011 -0.624 RESID 49 (S): C 174.474 174.474 174.253 0.221 RESID 49 (S): CA 58.778 58.778 57.867 0.911 RESID 49 (S): CB 64.138 64.138 64.606 -0.468 RESID 49 (S): H 8.529 8.529 8.093 0.436 RESID 50 (K): N 122.336 122.336 117.122 5.214 RESID 50 (K): HA 4.677 4.677 5.264 -0.587 RESID 50 (K): C 173.788 173.788 173.952 -0.164 RESID 50 (K): CA 55.921 55.921 51.887 4.034 RESID 50 (K): CB 36.662 36.662 35.008 1.655 RESID 50 (K): H 7.879 7.879 9.311 -1.432 RESID 51 (T): HA 5.465 5.465 4.031 1.434 RESID 51 (T): C 173.478 173.478 173.968 -0.490 RESID 51 (T): CA 59.703 59.703 61.435 -1.732 RESID 51 (T): CB 71.505 71.505 69.397 2.108 RESID 52 (G): N 110.609 110.609 110.818 -0.209 RESID 52 (G): C 170.386 170.386 176.819 -6.433 RESID 52 (G): CA 45.377 45.377 46.876 -1.499 RESID 52 (G): H 9.039 9.039 8.240 0.799 RESID 53 (L): N 120.239 120.239 119.175 1.064 RESID 53 (L): HA 5.199 5.199 4.293 0.906 RESID 53 (L): C 177.929 177.929 177.302 0.627 RESID 53 (L): CA 54.618 54.618 56.101 -1.483 RESID 53 (L): CB 44.044 44.044 41.698 2.346 RESID 53 (L): H 9.169 9.169 8.431 0.738 RESID 54 (V): N 111.925 111.925 115.757 -3.832 RESID 54 (V): HA 4.840 4.840 4.525 0.315 RESID 54 (V): C 172.319 172.319 174.264 -1.945 RESID 54 (V): CA 57.190 57.190 60.483 -3.293 RESID 54 (V): CB 34.202 34.202 33.074 1.128 RESID 54 (V): H 9.191 9.191 7.790 1.401 RESID 55 (P): HA 4.113 4.113 5.341 -1.228 RESID 55 (P): C 178.107 178.107 175.827 2.280 RESID 55 (P): CA 61.036 61.036 60.396 0.640 RESID 55 (P): CB 31.430 31.430 35.730 -4.300 RESID 56 (E): N 126.923 126.923 120.705 6.218 RESID 56 (E): HA 3.756 3.756 4.749 -0.993 RESID 56 (E): C 177.586 177.586 176.264 1.322 RESID 56 (E): CA 59.052 59.052 54.657 4.395 RESID 56 (E): CB 30.213 30.213 31.572 -1.359 RESID 56 (E): H 8.503 8.503 8.814 -0.311 RESID 57 (E): N 113.138 113.138 127.481 -14.343 RESID 57 (E): HA 4.335 4.335 4.154 0.181 RESID 57 (E): C 175.950 175.950 177.111 -1.161 RESID 57 (E): CA 57.634 57.634 58.153 -0.519 RESID 57 (E): CB 29.815 29.815 29.690 0.125 RESID 57 (E): H 8.743 8.743 8.996 -0.253 RESID 58 (F): N 116.994 116.994 124.147 -7.153 RESID 58 (F): HA 4.787 4.787 4.621 0.166 RESID 58 (F): C 174.773 174.773 174.697 0.076 RESID 58 (F): CB 38.671 38.671 40.102 -1.431 RESID 58 (F): H 8.002 8.002 7.963 0.039 RESID 59 (V): N 110.037 110.037 122.097 -12.060 RESID 59 (V): HA 5.410 5.410 4.450 0.960 RESID 59 (V): C 173.781 173.781 174.304 -0.523 RESID 59 (V): CA 57.922 57.922 59.864 -1.942 RESID 59 (V): CB 35.172 35.172 34.416 0.756 RESID 59 (V): H 7.328 7.328 8.265 -0.937 RESID 60 (S): HA 4.711 4.711 4.431 0.280 RESID 60 (S): C 174.901 174.901 174.303 0.598 RESID 60 (S): CA 55.416 55.416 59.776 -4.360 RESID 60 (S): CB 64.846 64.846 63.935 0.911 RESID 61 (Y): N 126.709 126.709 116.699 10.010 RESID 61 (Y): HA 4.574 4.574 4.688 -0.114 RESID 61 (Y): C 176.232 176.232 173.920 2.312 RESID 61 (Y): CA 59.240 59.240 57.774 1.466 RESID 61 (Y): CB 37.986 37.986 38.702 -0.716 RESID 61 (Y): H 8.560 8.560 8.238 0.322 RESID 62 (I): N 122.059 122.059 119.676 2.383 RESID 62 (I): HA 4.243 4.243 4.519 -0.276 RESID 62 (I): C 175.812 175.812 175.112 0.700 RESID 62 (I): CA 60.630 60.630 60.336 0.294 RESID 62 (I): CB 39.160 39.160 39.345 -0.185 RESID 62 (I): H 8.303 8.303 7.702 0.601 N HA C CA CB H RESID 3 (F): -1.999 -0.568 1.053 0.585 -0.759 -0.563 RESID 4 (I): 6.265 -0.260 2.359 1.232 -2.182 -1.127 RESID 5 (P): 1.579 -1.472 0.925 4.000 -4.763 -0.339 RESID 6 (S): -8.414 -0.412 -1.243 0.373 2.707 0.363 RESID 7 (R): 2.017 0.886 -0.339 -0.336 2.268 -0.967 RESID 8 (A): 7.774 0.784 -2.322 0.938 2.189 2.160 RESID 9 (A): -3.443 -0.791 -0.219 -5.177 3.015 0.441 RESID 10 (P): 1.797 -0.421 3.520 0.752 -3.530 0.455 RESID 11 (K): 1.526 0.050 1.243 5.692 -0.199 0.336 RESID 12 (P): ----- -0.695 -0.587 ----- 2.989 ----- RESID 13 (P): -1.848 -0.148 0.418 0.515 0.140 -0.153 RESID 14 (S): 3.330 -0.286 -2.833 -0.760 2.480 0.400 RESID 15 (E): 9.648 0.269 -2.650 -5.774 0.928 -0.337 RESID 16 (A): ----- -0.003 1.163 0.177 2.113 0.402 RESID 17 (E): -0.206 -0.332 -0.145 0.443 -0.273 1.378 RESID 18 (N): -5.121 -0.238 0.772 0.324 2.182 -1.833 RESID 19 (D): -0.923 -0.185 0.388 2.178 -1.161 0.261 RESID 20 (N): -2.479 -0.395 0.036 ----- -6.030 -0.568 RESID 21 (E): -4.453 0.064 -0.002 -0.758 -0.355 -1.320 RESID 22 (L): 0.707 0.489 -4.288 -3.162 2.734 0.018 RESID 23 (R): -3.535 0.370 0.106 1.347 ----- -0.833 RESID 24 (L): 0.594 0.518 0.882 -0.893 2.392 0.788 RESID 25 (A): 3.492 0.626 0.167 -0.518 1.729 0.388 RESID 26 (E): 0.540 -1.730 2.954 5.378 -3.383 0.014 RESID 27 (G): 5.716 ----- -0.075 1.732 ----- 0.407 RESID 28 (D): -2.506 -0.154 -2.065 2.731 3.891 -0.204 RESID 29 (I): -8.661 0.841 1.457 -6.830 -1.459 -0.289 RESID 30 (V): 4.660 0.468 -0.049 -2.849 2.236 1.358 RESID 31 (F): -5.582 0.410 1.010 -1.410 1.354 0.301 RESID 32 (I): -1.435 -0.094 0.132 -1.908 -5.593 0.833 RESID 33 (S): 8.723 0.501 0.842 0.750 ----- 1.040 RESID 34 (Y): -1.857 0.565 -3.358 -1.949 3.792 -1.269 RESID 35 (K): 7.137 0.964 0.529 -0.504 ----- 0.163 RESID 36 (H): 9.997 -0.183 2.100 3.699 0.825 0.428 RESID 37 (G): -3.627 ----- -0.081 -0.207 ----- -1.259 RESID 38 (Q): -9.514 -0.494 0.702 0.783 0.233 1.260 RESID 39 (G): -12.072 ----- 2.301 2.802 ----- -0.315 RESID 40 (W): 1.362 -0.233 -0.772 1.999 0.445 -0.385 RESID 41 (L): -1.491 0.895 -2.467 -1.625 2.348 0.944 RESID 42 (V): 1.331 0.352 -3.355 -1.597 -0.009 -0.027 RESID 43 (A): 10.243 1.291 -3.556 -3.068 5.846 1.150 RESID 44 (E): -1.885 1.218 0.060 -2.956 ----- 0.851 RESID 45 (N): 1.037 0.012 1.025 -1.336 -2.038 0.169 RESID 46 (E): -1.736 -0.686 2.943 4.399 -2.668 0.406 RESID 47 (S): -11.362 -0.726 1.935 1.254 -2.774 -0.530 RESID 48 (G): 2.292 ----- 2.477 0.500 ----- -1.068 RESID 49 (S): 0.904 -0.624 0.221 0.911 -0.468 0.436 RESID 50 (K): 5.214 -0.587 -0.164 4.034 1.655 -1.432 RESID 51 (T): ----- 1.434 -0.490 -1.732 2.108 ----- RESID 52 (G): -0.209 ----- -6.433 -1.499 ----- 0.799 RESID 53 (L): 1.064 0.906 0.627 -1.483 2.346 0.738 RESID 54 (V): -3.832 0.315 -1.945 -3.293 1.128 1.401 RESID 55 (P): ----- -1.228 2.280 0.640 -4.300 ----- RESID 56 (E): 6.218 -0.993 1.322 4.395 -1.359 -0.311 RESID 57 (E): -14.343 0.181 -1.161 -0.519 0.125 -0.253 RESID 58 (F): -7.153 0.166 0.076 ----- -1.431 0.039 RESID 59 (V): -12.060 0.960 -0.523 -1.942 0.756 -0.937 RESID 60 (S): ----- 0.280 0.598 -4.360 0.911 ----- RESID 61 (Y): 10.010 -0.114 2.312 1.466 -0.716 0.322 RESID 62 (I): 2.383 -0.276 0.700 0.294 -0.185 0.601 DATA CS_STAT_INFO N RMS: 5.793 ppm Count: 56 Average Difference: 0.229 +/- 5.840 ppm DATA CS_STAT_INFO HA RMS: 0.649 ppm Count: 79 Average Difference: 0.055 +/- 0.651 ppm DATA CS_STAT_INFO C RMS: 1.877 ppm Count: 61 Average Difference: -0.014 +/- 1.893 ppm DATA CS_STAT_INFO CA RMS: 2.590 ppm Count: 58 Average Difference: 0.025 +/- 2.613 ppm DATA CS_STAT_INFO CB RMS: 2.506 ppm Count: 52 Average Difference: -0.216 +/- 2.521 ppm DATA CS_STAT_INFO HN RMS: 0.821 ppm Count: 65 Average Difference: -0.117 +/- 0.819 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.410 125.410 123.847 1.563 RESID 2 (K): HA 4.118 4.118 4.564 -0.446 RESID 2 (K): C 176.439 176.439 176.176 0.263 RESID 2 (K): CA 51.573 51.573 51.001 0.572 RESID 2 (K): CB 20.200 20.200 20.658 -0.458 RESID 2 (K): H 8.079 8.079 7.773 0.306 RESID 3 (F): N 123.092 123.092 125.328 -2.236 RESID 3 (F): HA 4.421 4.421 5.137 -0.716 RESID 3 (F): C 175.856 175.856 174.917 0.939 RESID 3 (F): CA 61.665 61.665 61.096 0.570 RESID 3 (F): CB 38.611 38.611 39.310 -0.699 RESID 3 (F): H 8.251 8.251 8.810 -0.559 RESID 4 (I): N 125.149 125.149 118.425 6.724 RESID 4 (I): HA 4.215 4.215 4.612 -0.397 RESID 4 (I): C 175.190 175.190 172.869 2.321 RESID 4 (I): CA 62.779 62.779 61.534 1.245 RESID 4 (I): CB 33.532 33.532 35.680 -2.148 RESID 4 (I): H 7.775 7.775 8.782 -1.007 RESID 5 (P): N 121.258 121.258 118.993 2.265 RESID 5 (P): HA 3.759 3.759 4.962 -1.203 RESID 5 (P): C 174.455 174.455 173.458 0.997 RESID 5 (P): CA 53.340 53.340 50.333 3.007 RESID 5 (P): CB 37.870 37.870 43.002 -5.132 RESID 5 (P): H 8.238 8.238 8.458 -0.220 RESID 6 (S): N 118.930 118.930 126.173 -7.243 RESID 6 (S): HA 4.439 4.439 4.779 -0.340 RESID 6 (S): C 174.756 174.756 176.009 -1.253 RESID 6 (S): CA 55.269 55.269 54.696 0.573 RESID 6 (S): CB 31.970 31.970 28.370 3.600 RESID 6 (S): H 9.042 9.042 8.687 0.355 RESID 7 (R): N 124.908 124.908 125.095 -0.187 RESID 7 (R): HA 4.998 4.998 3.856 1.142 RESID 7 (R): C 175.313 175.313 175.624 -0.311 RESID 7 (R): CA 56.469 56.469 58.260 -1.790 RESID 7 (R): CB 32.540 32.540 29.958 2.582 RESID 7 (R): H 7.601 7.601 8.660 -1.059 RESID 8 (A): N 126.210 126.210 116.146 10.064 RESID 8 (A): HA 4.990 4.990 4.327 0.663 RESID 8 (A): C 173.314 173.314 176.079 -2.765 RESID 8 (A): CA 50.770 50.770 48.967 1.803 RESID 8 (A): CB 23.215 23.215 21.246 1.969 RESID 8 (A): H 9.198 9.198 7.141 2.057 RESID 9 (A): N 117.480 117.480 118.892 -1.412 RESID 9 (A): HA 3.604 3.604 4.513 -0.909 RESID 9 (A): C 174.805 174.805 175.067 -0.262 RESID 9 (A): CA 57.825 57.825 62.489 -4.664 RESID 9 (A): CB 35.157 35.157 32.364 2.793 RESID 9 (A): H 8.571 8.571 7.925 0.646 RESID 10 (P): N 127.491 127.491 125.085 2.406 RESID 10 (P): HA 4.469 4.469 4.847 -0.378 RESID 10 (P): C 178.703 178.703 175.136 3.567 RESID 10 (P): CA 51.821 51.821 51.104 0.717 RESID 10 (P): CB 20.197 20.197 22.942 -2.745 RESID 10 (P): H 9.208 9.208 8.701 0.507 RESID 11 (K): N 127.224 127.224 126.315 0.909 RESID 11 (K): HA 4.547 4.547 4.485 0.062 RESID 11 (K): C 175.084 175.084 173.866 1.218 RESID 11 (K): CA 55.345 55.345 50.678 4.667 RESID 11 (K): CB 43.437 43.437 43.495 -0.058 RESID 11 (K): H 8.270 8.270 7.766 0.504 RESID 12 (P): HA 3.755 3.755 4.634 -0.879 RESID 12 (P): C 173.503 173.503 174.299 -0.796 RESID 12 (P): CB 42.787 42.787 39.935 2.852 RESID 13 (P): N 117.819 117.819 121.071 -3.252 RESID 13 (P): HA 4.318 4.318 4.390 -0.072 RESID 13 (P): C 175.940 175.940 175.578 0.362 RESID 13 (P): CA 54.569 54.569 54.930 -0.361 RESID 13 (P): CB 41.489 41.489 41.359 0.130 RESID 13 (P): H 8.361 8.361 8.687 -0.326 RESID 14 (S): N 122.300 122.300 118.320 3.980 RESID 14 (S): HA 4.361 4.361 4.598 -0.237 RESID 14 (S): C 172.522 172.522 175.027 -2.505 RESID 14 (S): CA 56.389 56.389 57.161 -0.772 RESID 14 (S): CB 42.864 42.864 40.308 2.556 RESID 14 (S): H 8.138 8.138 7.794 0.344 RESID 15 (E): N 128.991 128.991 119.009 9.982 RESID 15 (E): HA 4.687 4.687 4.417 0.270 RESID 15 (E): C 172.941 172.941 175.487 -2.546 RESID 15 (E): CA 51.415 51.415 57.291 -5.876 RESID 15 (E): CB 30.190 30.190 29.072 1.118 RESID 15 (E): H 8.234 8.234 8.602 -0.368 RESID 16 (A): HA 4.301 4.301 4.324 -0.023 RESID 16 (A): C 177.175 177.175 175.974 1.201 RESID 16 (A): CA 62.599 62.599 62.655 -0.056 RESID 16 (A): CB 34.485 34.485 32.755 1.730 RESID 16 (A): H 8.263 8.263 7.906 0.357 RESID 17 (E): N 119.882 119.882 120.375 -0.493 RESID 17 (E): HA 4.379 4.379 4.703 -0.324 RESID 17 (E): C 175.065 175.065 174.868 0.197 RESID 17 (E): CA 55.581 55.581 55.557 0.024 RESID 17 (E): CB 31.777 31.777 31.896 -0.119 RESID 17 (E): H 8.952 8.952 7.480 1.472 RESID 18 (N): N 114.565 114.565 119.363 -4.798 RESID 18 (N): HA 4.870 4.870 5.080 -0.210 RESID 18 (N): C 175.256 175.256 174.487 0.769 RESID 18 (N): CA 51.950 51.950 51.954 -0.004 RESID 18 (N): CB 43.446 43.446 41.543 1.903 RESID 18 (N): H 7.177 7.177 8.699 -1.522 RESID 19 (D): N 120.622 120.622 120.524 0.098 RESID 19 (D): HA 4.512 4.512 5.020 -0.508 RESID 19 (D): C 175.848 175.848 175.332 0.516 RESID 19 (D): CA 56.450 56.450 53.386 3.064 RESID 19 (D): CB 40.659 40.659 41.965 -1.306 RESID 19 (D): H 8.753 8.753 8.407 0.346 RESID 20 (N): N 115.197 115.197 119.647 -4.450 RESID 20 (N): HA 4.765 4.765 5.130 -0.365 RESID 20 (N): C 174.017 174.017 173.557 0.460 RESID 20 (N): CB 37.418 37.418 43.118 -5.700 RESID 20 (N): H 8.124 8.124 9.351 -1.227 RESID 21 (E): N 119.591 119.591 122.867 -3.276 RESID 21 (E): HA 4.849 4.849 4.669 0.180 RESID 21 (E): C 174.638 174.638 174.581 0.057 RESID 21 (E): CA 54.545 54.545 55.059 -0.514 RESID 21 (E): CB 31.708 31.708 31.569 0.139 RESID 21 (E): H 7.453 7.453 8.318 -0.865 RESID 22 (L): N 126.694 126.694 126.591 0.103 RESID 22 (L): HA 4.355 4.355 3.912 0.443 RESID 22 (L): C 173.258 173.258 178.058 -4.800 RESID 22 (L): CA 53.448 53.448 56.456 -3.008 RESID 22 (L): CB 44.350 44.350 41.551 2.799 RESID 22 (L): H 8.765 8.765 8.829 -0.064 RESID 23 (R): N 123.640 123.640 127.877 -4.237 RESID 23 (R): HA 4.176 4.176 3.847 0.329 RESID 23 (R): C 176.038 176.038 175.601 0.437 RESID 23 (R): CA 57.119 57.119 55.738 1.381 RESID 23 (R): H 8.023 8.023 8.870 -0.847 RESID 24 (L): N 122.047 122.047 122.416 -0.369 RESID 24 (L): HA 4.926 4.926 4.528 0.398 RESID 24 (L): C 176.320 176.320 175.938 0.382 RESID 24 (L): CA 53.589 53.589 54.827 -1.238 RESID 24 (L): CB 45.841 45.841 43.115 2.725 RESID 24 (L): H 8.686 8.686 8.242 0.444 RESID 25 (A): N 127.826 127.826 123.343 4.483 RESID 25 (A): HA 5.050 5.050 4.794 0.256 RESID 25 (A): C 176.497 176.497 177.056 -0.559 RESID 25 (A): CA 49.736 49.736 50.351 -0.615 RESID 25 (A): CB 20.767 20.767 20.077 0.690 RESID 25 (A): H 8.747 8.747 8.220 0.527 RESID 26 (E): N 121.396 121.396 116.789 4.607 RESID 26 (E): HA 3.191 3.191 4.779 -1.588 RESID 26 (E): C 177.095 177.095 173.775 3.320 RESID 26 (E): CA 58.455 58.455 53.017 5.438 RESID 26 (E): CB 29.440 29.440 32.725 -3.285 RESID 26 (E): H 8.756 8.756 8.845 -0.089 RESID 27 (G): N 115.237 115.237 108.748 6.489 RESID 27 (G): C 174.571 174.571 174.765 -0.194 RESID 27 (G): CA 44.776 44.776 42.893 1.883 RESID 27 (G): H 8.878 8.878 8.399 0.479 RESID 28 (D): N 122.805 122.805 125.558 -2.753 RESID 28 (D): HA 4.482 4.482 4.653 -0.171 RESID 28 (D): C 174.781 174.781 176.985 -2.204 RESID 28 (D): CA 55.493 55.493 52.934 2.559 RESID 28 (D): CB 41.734 41.734 37.871 3.863 RESID 28 (D): H 8.655 8.655 8.961 -0.306 RESID 29 (I): N 120.912 120.912 129.149 -8.237 RESID 29 (I): HA 4.909 4.909 3.945 0.964 RESID 29 (I): C 176.392 176.392 175.132 1.260 RESID 29 (I): CA 58.935 58.935 65.056 -6.121 RESID 29 (I): CB 37.610 37.610 38.982 -1.372 RESID 29 (I): H 8.484 8.484 8.668 -0.184 RESID 30 (V): N 118.766 118.766 114.563 4.203 RESID 30 (V): HA 4.844 4.844 4.354 0.490 RESID 30 (V): C 173.455 173.455 173.434 0.021 RESID 30 (V): CA 58.135 58.135 60.950 -2.816 RESID 30 (V): CB 35.470 35.470 33.211 2.259 RESID 30 (V): H 8.840 8.840 7.403 1.437 RESID 31 (F): N 118.993 118.993 124.598 -5.605 RESID 31 (F): HA 4.966 4.966 4.574 0.392 RESID 31 (F): C 175.600 175.600 174.567 1.033 RESID 31 (F): CA 56.697 56.697 58.045 -1.348 RESID 31 (F): CB 41.170 41.170 39.836 1.334 RESID 31 (F): H 8.961 8.961 8.667 0.294 RESID 32 (I): N 124.714 124.714 126.239 -1.525 RESID 32 (I): HA 4.370 4.370 4.471 -0.101 RESID 32 (I): C 175.776 175.776 175.594 0.182 RESID 32 (I): CA 58.549 58.549 60.443 -1.894 RESID 32 (I): CB 36.035 36.035 41.669 -5.634 RESID 32 (I): H 9.043 9.043 8.213 0.830 RESID 33 (S): N 124.251 124.251 115.484 8.767 RESID 33 (S): HA 4.630 4.630 4.116 0.514 RESID 33 (S): C 175.353 175.353 174.289 1.064 RESID 33 (S): CA 59.396 59.396 58.577 0.819 RESID 33 (S): H 9.128 9.128 8.062 1.066 RESID 34 (Y): N 114.956 114.956 116.581 -1.625 RESID 34 (Y): HA 4.848 4.848 4.266 0.582 RESID 34 (Y): C 172.582 172.582 175.704 -3.122 RESID 34 (Y): CA 57.122 57.122 58.804 -1.683 RESID 34 (Y): CB 40.260 40.260 36.944 3.316 RESID 34 (Y): H 7.457 7.457 8.707 -1.250 RESID 35 (K): N 122.237 122.237 114.384 7.853 RESID 35 (K): HA 4.599 4.599 3.666 0.933 RESID 35 (K): C 175.174 175.174 174.920 0.254 RESID 35 (K): CA 55.747 55.747 56.079 -0.332 RESID 35 (K): H 8.697 8.697 8.439 0.258 RESID 36 (H): N 127.413 127.413 117.523 9.890 RESID 36 (H): HA 4.652 4.652 4.850 -0.198 RESID 36 (H): C 175.918 175.918 173.856 2.062 RESID 36 (H): CA 58.334 58.334 54.672 3.662 RESID 36 (H): CB 32.782 32.782 31.895 0.887 RESID 36 (H): H 8.122 8.122 7.685 0.437 RESID 37 (G): N 105.500 105.500 108.667 -3.167 RESID 37 (G): C 174.073 174.073 174.293 -0.220 RESID 37 (G): CA 43.784 43.784 43.971 -0.187 RESID 37 (G): H 8.000 8.000 9.287 -1.287 RESID 38 (Q): N 114.228 114.228 123.316 -9.088 RESID 38 (Q): HA 4.091 4.091 4.674 -0.583 RESID 38 (Q): C 175.546 175.546 174.736 0.810 RESID 38 (Q): CA 56.938 56.938 55.919 1.019 RESID 38 (Q): CB 27.560 27.560 27.788 -0.228 RESID 38 (Q): H 9.025 9.025 7.802 1.223 RESID 39 (G): N 104.000 104.000 116.066 -12.066 RESID 39 (G): C 174.892 174.892 172.730 2.162 RESID 39 (G): CA 45.610 45.610 42.782 2.828 RESID 39 (G): H 8.664 8.664 8.915 -0.251 RESID 40 (W): N 120.355 120.355 119.856 0.499 RESID 40 (W): HA 5.251 5.251 5.543 -0.292 RESID 40 (W): C 175.702 175.702 176.545 -0.843 RESID 40 (W): CA 56.599 56.599 54.586 2.013 RESID 40 (W): CB 33.358 33.358 32.846 0.512 RESID 40 (W): H 7.938 7.938 8.282 -0.344 RESID 41 (L): N 121.736 121.736 122.658 -0.922 RESID 41 (L): HA 4.967 4.967 4.040 0.927 RESID 41 (L): C 174.893 174.893 177.688 -2.795 RESID 41 (L): CA 52.939 52.939 54.476 -1.537 RESID 41 (L): CB 44.656 44.656 42.391 2.265 RESID 41 (L): H 9.626 9.626 8.796 0.830 RESID 42 (V): N 120.248 120.248 119.179 1.069 RESID 42 (V): HA 4.108 4.108 3.679 0.429 RESID 42 (V): C 173.905 173.905 177.255 -3.350 RESID 42 (V): CA 63.299 63.299 64.767 -1.468 RESID 42 (V): CB 31.762 31.762 31.354 0.408 RESID 42 (V): H 8.593 8.593 8.505 0.088 RESID 43 (A): N 130.238 130.238 120.438 9.800 RESID 43 (A): HA 5.489 5.489 4.227 1.262 RESID 43 (A): C 174.736 174.736 178.402 -3.666 RESID 43 (A): CA 49.698 49.698 52.577 -2.879 RESID 43 (A): CB 25.126 25.126 19.295 5.831 RESID 43 (A): H 9.080 9.080 7.871 1.209 RESID 44 (E): N 118.066 118.066 120.199 -2.133 RESID 44 (E): HA 5.370 5.370 4.181 1.189 RESID 44 (E): C 176.343 176.343 176.152 0.191 RESID 44 (E): CA 53.914 53.914 57.125 -3.211 RESID 44 (E): H 9.055 9.055 8.286 0.769 RESID 45 (N): N 118.721 118.721 117.020 1.701 RESID 45 (N): HA 4.820 4.820 4.762 0.058 RESID 45 (N): C 175.581 175.581 174.285 1.296 RESID 45 (N): CA 52.001 52.001 53.243 -1.242 RESID 45 (N): CB 37.767 37.767 39.997 -2.230 RESID 45 (N): H 8.342 8.342 8.277 0.065 RESID 46 (E): N 120.491 120.491 123.728 -3.237 RESID 46 (E): HA 3.950 3.950 4.608 -0.658 RESID 46 (E): C 177.658 177.658 174.475 3.183 RESID 46 (E): CA 60.138 60.138 55.741 4.397 RESID 46 (E): CB 29.508 29.508 31.670 -2.162 RESID 46 (E): H 8.521 8.521 8.140 0.381 RESID 47 (S): N 109.172 109.172 121.682 -12.510 RESID 47 (S): HA 4.376 4.376 5.105 -0.729 RESID 47 (S): C 175.760 175.760 173.742 2.018 RESID 47 (S): CA 58.349 58.349 57.067 1.282 RESID 47 (S): CB 63.906 63.906 66.637 -2.731 RESID 47 (S): H 8.029 8.029 8.608 -0.579 RESID 48 (G): N 112.365 112.365 110.691 1.674 RESID 48 (G): C 174.289 174.289 171.828 2.461 RESID 48 (G): CA 45.946 45.946 45.442 0.504 RESID 48 (G): H 8.002 8.002 8.802 -0.800 RESID 49 (S): N 116.280 116.280 115.346 0.934 RESID 49 (S): HA 4.387 4.387 5.145 -0.758 RESID 49 (S): C 174.474 174.474 174.519 -0.045 RESID 49 (S): CA 58.778 58.778 57.574 1.204 RESID 49 (S): CB 64.138 64.138 65.192 -1.054 RESID 49 (S): H 8.529 8.529 8.123 0.406 RESID 50 (K): N 122.336 122.336 115.252 7.084 RESID 50 (K): HA 4.677 4.677 5.246 -0.569 RESID 50 (K): C 173.788 173.788 173.949 -0.161 RESID 50 (K): CA 55.921 55.921 52.128 3.793 RESID 50 (K): CB 36.662 36.662 35.497 1.165 RESID 50 (K): H 7.879 7.879 9.368 -1.489 RESID 51 (T): HA 5.465 5.465 4.047 1.418 RESID 51 (T): C 173.478 173.478 173.728 -0.250 RESID 51 (T): CA 59.703 59.703 61.347 -1.644 RESID 51 (T): CB 71.505 71.505 69.132 2.373 RESID 52 (G): N 110.609 110.609 111.360 -0.751 RESID 52 (G): C 170.386 170.386 176.058 -5.672 RESID 52 (G): CA 45.377 45.377 47.028 -1.651 RESID 52 (G): H 9.039 9.039 8.239 0.800 RESID 53 (L): N 120.239 120.239 118.518 1.721 RESID 53 (L): HA 5.199 5.199 4.335 0.864 RESID 53 (L): C 177.929 177.929 176.793 1.136 RESID 53 (L): CA 54.618 54.618 56.131 -1.513 RESID 53 (L): CB 44.044 44.044 41.626 2.418 RESID 53 (L): H 9.169 9.169 8.472 0.697 RESID 54 (V): N 111.925 111.925 116.215 -4.290 RESID 54 (V): HA 4.840 4.840 4.415 0.425 RESID 54 (V): C 172.319 172.319 174.630 -2.311 RESID 54 (V): CA 57.190 57.190 61.310 -4.120 RESID 54 (V): CB 34.202 34.202 33.657 0.545 RESID 54 (V): H 9.191 9.191 7.607 1.584 RESID 55 (P): HA 4.113 4.113 5.419 -1.306 RESID 55 (P): C 178.107 178.107 176.185 1.922 RESID 55 (P): CA 61.036 61.036 60.256 0.780 RESID 55 (P): CB 31.430 31.430 35.090 -3.660 RESID 56 (E): N 126.923 126.923 120.739 6.184 RESID 56 (E): HA 3.756 3.756 4.662 -0.906 RESID 56 (E): C 177.586 177.586 176.181 1.405 RESID 56 (E): CA 59.052 59.052 54.646 4.406 RESID 56 (E): CB 30.213 30.213 31.558 -1.345 RESID 56 (E): H 8.503 8.503 8.594 -0.091 RESID 57 (E): N 113.138 113.138 127.621 -14.483 RESID 57 (E): HA 4.335 4.335 4.290 0.045 RESID 57 (E): C 175.950 175.950 177.096 -1.146 RESID 57 (E): CA 57.634 57.634 58.169 -0.535 RESID 57 (E): CB 29.815 29.815 29.627 0.188 RESID 57 (E): H 8.743 8.743 8.972 -0.229 RESID 58 (F): N 116.994 116.994 123.597 -6.603 RESID 58 (F): HA 4.787 4.787 4.684 0.103 RESID 58 (F): C 174.773 174.773 175.042 -0.269 RESID 58 (F): CB 38.671 38.671 40.291 -1.621 RESID 58 (F): H 8.002 8.002 8.010 -0.008 RESID 59 (V): N 110.037 110.037 123.047 -13.010 RESID 59 (V): HA 5.410 5.410 4.408 1.002 RESID 59 (V): C 173.781 173.781 174.327 -0.546 RESID 59 (V): CA 57.922 57.922 59.878 -1.956 RESID 59 (V): CB 35.172 35.172 31.523 3.649 RESID 59 (V): H 7.328 7.328 8.290 -0.962 RESID 60 (S): HA 4.711 4.711 4.356 0.355 RESID 60 (S): C 174.901 174.901 174.415 0.486 RESID 60 (S): CA 55.416 55.416 59.810 -4.394 RESID 60 (S): CB 64.846 64.846 63.666 1.180 RESID 61 (Y): N 126.709 126.709 116.547 10.162 RESID 61 (Y): HA 4.574 4.574 4.621 -0.047 RESID 61 (Y): C 176.232 176.232 174.509 1.723 RESID 61 (Y): CA 59.240 59.240 58.137 1.103 RESID 61 (Y): CB 37.986 37.986 38.139 -0.153 RESID 61 (Y): H 8.560 8.560 8.121 0.439 RESID 62 (I): N 122.059 122.059 119.534 2.525 RESID 62 (I): HA 4.243 4.243 4.757 -0.514 RESID 62 (I): C 175.812 175.812 175.739 0.073 RESID 62 (I): CA 60.630 60.630 60.629 0.001 RESID 62 (I): CB 39.160 39.160 40.424 -1.264 RESID 62 (I): H 8.303 8.303 7.960 0.343 N HA C CA CB H RESID 3 (F): -2.236 -0.716 0.939 0.570 -0.699 -0.559 RESID 4 (I): 6.724 -0.397 2.321 1.245 -2.148 -1.007 RESID 5 (P): 2.265 -1.203 0.997 3.007 -5.132 -0.220 RESID 6 (S): -7.243 -0.340 -1.253 0.573 3.600 0.355 RESID 7 (R): -0.187 1.142 -0.311 -1.790 2.582 -1.059 RESID 8 (A): 10.064 0.663 -2.765 1.803 1.969 2.057 RESID 9 (A): -1.412 -0.909 -0.262 -4.664 2.793 0.646 RESID 10 (P): 2.406 -0.378 3.567 0.717 -2.745 0.507 RESID 11 (K): 0.909 0.062 1.218 4.667 -0.058 0.504 RESID 12 (P): ----- -0.879 -0.796 ----- 2.852 ----- RESID 13 (P): -3.252 -0.072 0.362 -0.361 0.130 -0.326 RESID 14 (S): 3.980 -0.237 -2.505 -0.772 2.556 0.344 RESID 15 (E): 9.982 0.270 -2.546 -5.876 1.118 -0.368 RESID 16 (A): ----- -0.023 1.201 -0.056 1.730 0.357 RESID 17 (E): -0.493 -0.324 0.197 0.024 -0.119 1.472 RESID 18 (N): -4.798 -0.210 0.769 -0.004 1.903 -1.522 RESID 19 (D): 0.098 -0.508 0.516 3.064 -1.306 0.346 RESID 20 (N): -4.450 -0.365 0.460 ----- -5.700 -1.227 RESID 21 (E): -3.276 0.180 0.057 -0.514 0.139 -0.865 RESID 22 (L): 0.103 0.443 -4.800 -3.008 2.799 -0.064 RESID 23 (R): -4.237 0.329 0.437 1.381 ----- -0.847 RESID 24 (L): -0.369 0.398 0.382 -1.238 2.725 0.444 RESID 25 (A): 4.483 0.256 -0.559 -0.615 0.690 0.527 RESID 26 (E): 4.607 -1.588 3.320 5.438 -3.285 -0.089 RESID 27 (G): 6.489 ----- -0.194 1.883 ----- 0.479 RESID 28 (D): -2.753 -0.171 -2.204 2.559 3.863 -0.306 RESID 29 (I): -8.237 0.964 1.260 -6.121 -1.372 -0.184 RESID 30 (V): 4.203 0.490 0.021 -2.816 2.259 1.437 RESID 31 (F): -5.605 0.392 1.033 -1.348 1.334 0.294 RESID 32 (I): -1.525 -0.101 0.182 -1.894 -5.634 0.830 RESID 33 (S): 8.767 0.514 1.064 0.819 ----- 1.066 RESID 34 (Y): -1.625 0.582 -3.122 -1.683 3.316 -1.250 RESID 35 (K): 7.853 0.933 0.254 -0.332 ----- 0.258 RESID 36 (H): 9.890 -0.198 2.062 3.662 0.887 0.437 RESID 37 (G): -3.167 ----- -0.220 -0.187 ----- -1.287 RESID 38 (Q): -9.088 -0.583 0.810 1.019 -0.228 1.223 RESID 39 (G): -12.066 ----- 2.162 2.828 ----- -0.251 RESID 40 (W): 0.499 -0.292 -0.843 2.013 0.512 -0.344 RESID 41 (L): -0.922 0.927 -2.795 -1.537 2.265 0.830 RESID 42 (V): 1.069 0.429 -3.350 -1.468 0.408 0.088 RESID 43 (A): 9.800 1.262 -3.666 -2.879 5.831 1.209 RESID 44 (E): -2.133 1.189 0.191 -3.211 ----- 0.769 RESID 45 (N): 1.701 0.058 1.296 -1.242 -2.230 0.065 RESID 46 (E): -3.237 -0.658 3.183 4.397 -2.162 0.381 RESID 47 (S): -12.510 -0.729 2.018 1.282 -2.731 -0.579 RESID 48 (G): 1.674 ----- 2.461 0.504 ----- -0.800 RESID 49 (S): 0.934 -0.758 -0.045 1.204 -1.054 0.406 RESID 50 (K): 7.084 -0.569 -0.161 3.793 1.165 -1.489 RESID 51 (T): ----- 1.418 -0.250 -1.644 2.373 ----- RESID 52 (G): -0.751 ----- -5.672 -1.651 ----- 0.800 RESID 53 (L): 1.721 0.864 1.136 -1.513 2.418 0.697 RESID 54 (V): -4.290 0.425 -2.311 -4.120 0.545 1.584 RESID 55 (P): ----- -1.306 1.922 0.780 -3.660 ----- RESID 56 (E): 6.184 -0.906 1.405 4.406 -1.345 -0.091 RESID 57 (E): -14.483 0.045 -1.146 -0.535 0.188 -0.229 RESID 58 (F): -6.603 0.103 -0.269 ----- -1.621 -0.008 RESID 59 (V): -13.010 1.002 -0.546 -1.956 3.649 -0.962 RESID 60 (S): ----- 0.355 0.486 -4.394 1.180 ----- RESID 61 (Y): 10.162 -0.047 1.723 1.103 -0.153 0.439 RESID 62 (I): 2.525 -0.514 0.073 0.001 -1.264 0.343 DATA CS_STAT_INFO N RMS: 6.013 ppm Count: 56 Average Difference: 0.111 +/- 6.066 ppm DATA CS_STAT_INFO HA RMS: 0.648 ppm Count: 79 Average Difference: 0.056 +/- 0.650 ppm DATA CS_STAT_INFO C RMS: 1.875 ppm Count: 61 Average Difference: 0.014 +/- 1.891 ppm DATA CS_STAT_INFO CA RMS: 2.531 ppm Count: 58 Average Difference: 0.071 +/- 2.552 ppm DATA CS_STAT_INFO CB RMS: 2.505 ppm Count: 52 Average Difference: -0.282 +/- 2.513 ppm DATA CS_STAT_INFO HN RMS: 0.818 ppm Count: 65 Average Difference: -0.133 +/- 0.813 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.410 125.410 123.850 1.560 RESID 2 (K): HA 4.118 4.118 4.528 -0.410 RESID 2 (K): C 176.439 176.439 176.183 0.256 RESID 2 (K): CA 51.573 51.573 51.201 0.372 RESID 2 (K): CB 20.200 20.200 20.713 -0.513 RESID 2 (K): H 8.079 8.079 7.813 0.266 RESID 3 (F): N 123.092 123.092 125.283 -2.191 RESID 3 (F): HA 4.421 4.421 5.006 -0.585 RESID 3 (F): C 175.856 175.856 174.861 0.995 RESID 3 (F): CA 61.665 61.665 61.218 0.448 RESID 3 (F): CB 38.611 38.611 39.235 -0.624 RESID 3 (F): H 8.251 8.251 8.823 -0.572 RESID 4 (I): N 125.149 125.149 119.252 5.897 RESID 4 (I): HA 4.215 4.215 4.638 -0.423 RESID 4 (I): C 175.190 175.190 172.879 2.311 RESID 4 (I): CA 62.779 62.779 61.432 1.347 RESID 4 (I): CB 33.532 33.532 35.698 -2.166 RESID 4 (I): H 7.775 7.775 8.828 -1.053 RESID 5 (P): N 121.258 121.258 118.880 2.378 RESID 5 (P): HA 3.759 3.759 5.214 -1.455 RESID 5 (P): C 174.455 174.455 173.406 1.049 RESID 5 (P): CA 53.340 53.340 50.059 3.281 RESID 5 (P): CB 37.870 37.870 43.042 -5.172 RESID 5 (P): H 8.238 8.238 8.806 -0.568 RESID 6 (S): N 118.930 118.930 125.234 -6.304 RESID 6 (S): HA 4.439 4.439 4.987 -0.548 RESID 6 (S): C 174.756 174.756 175.926 -1.170 RESID 6 (S): CA 55.269 55.269 54.405 0.864 RESID 6 (S): CB 31.970 31.970 29.181 2.788 RESID 6 (S): H 9.042 9.042 8.910 0.132 RESID 7 (R): N 124.908 124.908 123.584 1.324 RESID 7 (R): HA 4.998 4.998 4.031 0.967 RESID 7 (R): C 175.313 175.313 175.685 -0.372 RESID 7 (R): CA 56.469 56.469 57.244 -0.775 RESID 7 (R): CB 32.540 32.540 30.216 2.324 RESID 7 (R): H 7.601 7.601 8.507 -0.906 RESID 8 (A): N 126.210 126.210 118.148 8.062 RESID 8 (A): HA 4.990 4.990 4.181 0.809 RESID 8 (A): C 173.314 173.314 175.565 -2.251 RESID 8 (A): CA 50.770 50.770 49.822 0.948 RESID 8 (A): CB 23.215 23.215 21.161 2.054 RESID 8 (A): H 9.198 9.198 7.085 2.113 RESID 9 (A): N 117.480 117.480 120.672 -3.192 RESID 9 (A): HA 3.604 3.604 4.399 -0.795 RESID 9 (A): C 174.805 174.805 174.801 0.004 RESID 9 (A): CA 57.825 57.825 62.807 -4.982 RESID 9 (A): CB 35.157 35.157 32.313 2.844 RESID 9 (A): H 8.571 8.571 8.185 0.386 RESID 10 (P): N 127.491 127.491 125.513 1.978 RESID 10 (P): HA 4.469 4.469 4.896 -0.427 RESID 10 (P): C 178.703 178.703 175.025 3.678 RESID 10 (P): CA 51.821 51.821 51.335 0.486 RESID 10 (P): CB 20.197 20.197 23.552 -3.355 RESID 10 (P): H 9.208 9.208 8.763 0.445 RESID 11 (K): N 127.224 127.224 125.581 1.643 RESID 11 (K): HA 4.547 4.547 4.504 0.043 RESID 11 (K): C 175.084 175.084 173.820 1.264 RESID 11 (K): CA 55.345 55.345 49.660 5.686 RESID 11 (K): CB 43.437 43.437 43.652 -0.215 RESID 11 (K): H 8.270 8.270 7.879 0.391 RESID 12 (P): HA 3.755 3.755 4.440 -0.685 RESID 12 (P): C 173.503 173.503 174.062 -0.559 RESID 12 (P): CB 42.787 42.787 39.592 3.195 RESID 13 (P): N 117.819 117.819 121.024 -3.205 RESID 13 (P): HA 4.318 4.318 4.358 -0.040 RESID 13 (P): C 175.940 175.940 175.863 0.077 RESID 13 (P): CA 54.569 54.569 54.043 0.526 RESID 13 (P): CB 41.489 41.489 41.963 -0.474 RESID 13 (P): H 8.361 8.361 8.643 -0.282 RESID 14 (S): N 122.300 122.300 118.768 3.532 RESID 14 (S): HA 4.361 4.361 4.650 -0.289 RESID 14 (S): C 172.522 172.522 175.043 -2.521 RESID 14 (S): CA 56.389 56.389 57.354 -0.965 RESID 14 (S): CB 42.864 42.864 40.939 1.925 RESID 14 (S): H 8.138 8.138 7.563 0.575 RESID 15 (E): N 128.991 128.991 119.589 9.402 RESID 15 (E): HA 4.687 4.687 4.312 0.375 RESID 15 (E): C 172.941 172.941 175.814 -2.873 RESID 15 (E): CA 51.415 51.415 58.023 -6.608 RESID 15 (E): CB 30.190 30.190 29.579 0.611 RESID 15 (E): H 8.234 8.234 8.592 -0.358 RESID 16 (A): HA 4.301 4.301 4.308 -0.007 RESID 16 (A): C 177.175 177.175 176.152 1.023 RESID 16 (A): CA 62.599 62.599 62.508 0.090 RESID 16 (A): CB 34.485 34.485 31.756 2.729 RESID 16 (A): H 8.263 8.263 7.967 0.296 RESID 17 (E): N 119.882 119.882 119.320 0.562 RESID 17 (E): HA 4.379 4.379 4.602 -0.223 RESID 17 (E): C 175.065 175.065 175.137 -0.072 RESID 17 (E): CA 55.581 55.581 55.523 0.058 RESID 17 (E): CB 31.777 31.777 32.331 -0.554 RESID 17 (E): H 8.952 8.952 7.467 1.485 RESID 18 (N): N 114.565 114.565 120.147 -5.582 RESID 18 (N): HA 4.870 4.870 5.111 -0.241 RESID 18 (N): C 175.256 175.256 174.123 1.133 RESID 18 (N): CA 51.950 51.950 50.993 0.957 RESID 18 (N): CB 43.446 43.446 41.369 2.077 RESID 18 (N): H 7.177 7.177 9.012 -1.835 RESID 19 (D): N 120.622 120.622 122.005 -1.383 RESID 19 (D): HA 4.512 4.512 4.814 -0.302 RESID 19 (D): C 175.848 175.848 175.513 0.335 RESID 19 (D): CA 56.450 56.450 54.174 2.276 RESID 19 (D): CB 40.659 40.659 41.876 -1.217 RESID 19 (D): H 8.753 8.753 8.383 0.370 RESID 20 (N): N 115.197 115.197 117.612 -2.415 RESID 20 (N): HA 4.765 4.765 5.150 -0.385 RESID 20 (N): C 174.017 174.017 173.801 0.216 RESID 20 (N): CB 37.418 37.418 43.457 -6.039 RESID 20 (N): H 8.124 8.124 8.729 -0.605 RESID 21 (E): N 119.591 119.591 124.042 -4.451 RESID 21 (E): HA 4.849 4.849 4.789 0.060 RESID 21 (E): C 174.638 174.638 174.696 -0.058 RESID 21 (E): CA 54.545 54.545 55.278 -0.733 RESID 21 (E): CB 31.708 31.708 32.033 -0.325 RESID 21 (E): H 7.453 7.453 8.789 -1.336 RESID 22 (L): N 126.694 126.694 126.344 0.350 RESID 22 (L): HA 4.355 4.355 3.805 0.550 RESID 22 (L): C 173.258 173.258 177.770 -4.512 RESID 22 (L): CA 53.448 53.448 56.551 -3.103 RESID 22 (L): CB 44.350 44.350 41.466 2.884 RESID 22 (L): H 8.765 8.765 8.818 -0.053 RESID 23 (R): N 123.640 123.640 127.136 -3.496 RESID 23 (R): HA 4.176 4.176 3.816 0.360 RESID 23 (R): C 176.038 176.038 176.000 0.038 RESID 23 (R): CA 57.119 57.119 55.687 1.432 RESID 23 (R): H 8.023 8.023 8.868 -0.845 RESID 24 (L): N 122.047 122.047 122.120 -0.073 RESID 24 (L): HA 4.926 4.926 4.329 0.597 RESID 24 (L): C 176.320 176.320 175.610 0.710 RESID 24 (L): CA 53.589 53.589 54.987 -1.398 RESID 24 (L): CB 45.841 45.841 43.216 2.625 RESID 24 (L): H 8.686 8.686 7.947 0.739 RESID 25 (A): N 127.826 127.826 123.857 3.969 RESID 25 (A): HA 5.050 5.050 4.697 0.353 RESID 25 (A): C 176.497 176.497 176.590 -0.093 RESID 25 (A): CA 49.736 49.736 50.746 -1.010 RESID 25 (A): CB 20.767 20.767 19.852 0.916 RESID 25 (A): H 8.747 8.747 7.976 0.771 RESID 26 (E): N 121.396 121.396 119.069 2.327 RESID 26 (E): HA 3.191 3.191 4.927 -1.736 RESID 26 (E): C 177.095 177.095 173.924 3.171 RESID 26 (E): CA 58.455 58.455 52.584 5.871 RESID 26 (E): CB 29.440 29.440 32.714 -3.273 RESID 26 (E): H 8.756 8.756 8.734 0.022 RESID 27 (G): N 115.237 115.237 107.992 7.245 RESID 27 (G): C 174.571 174.571 174.711 -0.140 RESID 27 (G): CA 44.776 44.776 42.933 1.843 RESID 27 (G): H 8.878 8.878 8.744 0.134 RESID 28 (D): N 122.805 122.805 125.533 -2.728 RESID 28 (D): HA 4.482 4.482 4.647 -0.165 RESID 28 (D): C 174.781 174.781 176.884 -2.103 RESID 28 (D): CA 55.493 55.493 53.012 2.481 RESID 28 (D): CB 41.734 41.734 37.835 3.899 RESID 28 (D): H 8.655 8.655 8.894 -0.239 RESID 29 (I): N 120.912 120.912 129.243 -8.331 RESID 29 (I): HA 4.909 4.909 3.968 0.941 RESID 29 (I): C 176.392 176.392 175.237 1.155 RESID 29 (I): CA 58.935 58.935 65.434 -6.499 RESID 29 (I): CB 37.610 37.610 39.023 -1.413 RESID 29 (I): H 8.484 8.484 8.677 -0.193 RESID 30 (V): N 118.766 118.766 113.399 5.367 RESID 30 (V): HA 4.844 4.844 4.364 0.480 RESID 30 (V): C 173.455 173.455 173.410 0.045 RESID 30 (V): CA 58.135 58.135 60.808 -2.673 RESID 30 (V): CB 35.470 35.470 32.911 2.559 RESID 30 (V): H 8.840 8.840 7.409 1.431 RESID 31 (F): N 118.993 118.993 121.876 -2.883 RESID 31 (F): HA 4.966 4.966 4.665 0.301 RESID 31 (F): C 175.600 175.600 174.554 1.046 RESID 31 (F): CA 56.697 56.697 57.745 -1.048 RESID 31 (F): CB 41.170 41.170 40.041 1.129 RESID 31 (F): H 8.961 8.961 8.782 0.179 RESID 32 (I): N 124.714 124.714 125.986 -1.272 RESID 32 (I): HA 4.370 4.370 4.470 -0.100 RESID 32 (I): C 175.776 175.776 175.637 0.139 RESID 32 (I): CA 58.549 58.549 60.506 -1.957 RESID 32 (I): CB 36.035 36.035 41.745 -5.710 RESID 32 (I): H 9.043 9.043 8.267 0.776 RESID 33 (S): N 124.251 124.251 115.295 8.956 RESID 33 (S): HA 4.630 4.630 4.155 0.475 RESID 33 (S): C 175.353 175.353 174.513 0.840 RESID 33 (S): CA 59.396 59.396 58.573 0.823 RESID 33 (S): H 9.128 9.128 8.035 1.093 RESID 34 (Y): N 114.956 114.956 116.792 -1.836 RESID 34 (Y): HA 4.848 4.848 4.301 0.547 RESID 34 (Y): C 172.582 172.582 175.992 -3.410 RESID 34 (Y): CA 57.122 57.122 59.081 -1.959 RESID 34 (Y): CB 40.260 40.260 36.459 3.801 RESID 34 (Y): H 7.457 7.457 8.743 -1.286 RESID 35 (K): N 122.237 122.237 115.251 6.986 RESID 35 (K): HA 4.599 4.599 3.670 0.929 RESID 35 (K): C 175.174 175.174 174.668 0.506 RESID 35 (K): CA 55.747 55.747 56.289 -0.542 RESID 35 (K): H 8.697 8.697 8.564 0.133 RESID 36 (H): N 127.413 127.413 117.181 10.232 RESID 36 (H): HA 4.652 4.652 4.790 -0.138 RESID 36 (H): C 175.918 175.918 173.701 2.217 RESID 36 (H): CA 58.334 58.334 54.810 3.524 RESID 36 (H): CB 32.782 32.782 32.033 0.749 RESID 36 (H): H 8.122 8.122 7.706 0.416 RESID 37 (G): N 105.500 105.500 108.940 -3.440 RESID 37 (G): C 174.073 174.073 174.143 -0.070 RESID 37 (G): CA 43.784 43.784 43.982 -0.198 RESID 37 (G): H 8.000 8.000 9.232 -1.232 RESID 38 (Q): N 114.228 114.228 123.649 -9.421 RESID 38 (Q): HA 4.091 4.091 4.653 -0.562 RESID 38 (Q): C 175.546 175.546 174.971 0.575 RESID 38 (Q): CA 56.938 56.938 55.130 1.808 RESID 38 (Q): CB 27.560 27.560 26.609 0.951 RESID 38 (Q): H 9.025 9.025 7.789 1.236 RESID 39 (G): N 104.000 104.000 115.871 -11.871 RESID 39 (G): C 174.892 174.892 172.553 2.339 RESID 39 (G): CA 45.610 45.610 43.148 2.462 RESID 39 (G): H 8.664 8.664 8.883 -0.219 RESID 40 (W): N 120.355 120.355 120.688 -0.333 RESID 40 (W): HA 5.251 5.251 5.458 -0.207 RESID 40 (W): C 175.702 175.702 176.035 -0.333 RESID 40 (W): CA 56.599 56.599 54.736 1.863 RESID 40 (W): CB 33.358 33.358 33.215 0.143 RESID 40 (W): H 7.938 7.938 8.320 -0.382 RESID 41 (L): N 121.736 121.736 122.922 -1.186 RESID 41 (L): HA 4.967 4.967 4.077 0.890 RESID 41 (L): C 174.893 174.893 177.400 -2.507 RESID 41 (L): CA 52.939 52.939 54.630 -1.691 RESID 41 (L): CB 44.656 44.656 43.088 1.568 RESID 41 (L): H 9.626 9.626 8.412 1.214 RESID 42 (V): N 120.248 120.248 118.733 1.515 RESID 42 (V): HA 4.108 4.108 3.858 0.250 RESID 42 (V): C 173.905 173.905 177.317 -3.412 RESID 42 (V): CA 63.299 63.299 64.729 -1.430 RESID 42 (V): CB 31.762 31.762 31.748 0.014 RESID 42 (V): H 8.593 8.593 8.593 0.000 RESID 43 (A): N 130.238 130.238 120.930 9.308 RESID 43 (A): HA 5.489 5.489 4.154 1.335 RESID 43 (A): C 174.736 174.736 178.438 -3.702 RESID 43 (A): CA 49.698 49.698 53.587 -3.889 RESID 43 (A): CB 25.126 25.126 19.155 5.971 RESID 43 (A): H 9.080 9.080 8.016 1.064 RESID 44 (E): N 118.066 118.066 119.629 -1.563 RESID 44 (E): HA 5.370 5.370 4.108 1.262 RESID 44 (E): C 176.343 176.343 175.914 0.429 RESID 44 (E): CA 53.914 53.914 57.333 -3.419 RESID 44 (E): H 9.055 9.055 7.798 1.257 RESID 45 (N): N 118.721 118.721 115.806 2.915 RESID 45 (N): HA 4.820 4.820 4.757 0.063 RESID 45 (N): C 175.581 175.581 174.805 0.776 RESID 45 (N): CA 52.001 52.001 53.240 -1.239 RESID 45 (N): CB 37.767 37.767 39.284 -1.517 RESID 45 (N): H 8.342 8.342 8.164 0.178 RESID 46 (E): N 120.491 120.491 122.620 -2.129 RESID 46 (E): HA 3.950 3.950 4.596 -0.646 RESID 46 (E): C 177.658 177.658 174.577 3.081 RESID 46 (E): CA 60.138 60.138 55.880 4.258 RESID 46 (E): CB 29.508 29.508 31.083 -1.575 RESID 46 (E): H 8.521 8.521 7.809 0.712 RESID 47 (S): N 109.172 109.172 122.471 -13.299 RESID 47 (S): HA 4.376 4.376 5.058 -0.682 RESID 47 (S): C 175.760 175.760 173.793 1.967 RESID 47 (S): CA 58.349 58.349 57.513 0.836 RESID 47 (S): CB 63.906 63.906 66.356 -2.450 RESID 47 (S): H 8.029 8.029 8.698 -0.669 RESID 48 (G): N 112.365 112.365 111.978 0.387 RESID 48 (G): C 174.289 174.289 171.775 2.514 RESID 48 (G): CA 45.946 45.946 44.664 1.282 RESID 48 (G): H 8.002 8.002 8.920 -0.918 RESID 49 (S): N 116.280 116.280 115.473 0.807 RESID 49 (S): HA 4.387 4.387 4.927 -0.540 RESID 49 (S): C 174.474 174.474 174.143 0.331 RESID 49 (S): CA 58.778 58.778 57.592 1.186 RESID 49 (S): CB 64.138 64.138 64.804 -0.666 RESID 49 (S): H 8.529 8.529 8.222 0.307 RESID 50 (K): N 122.336 122.336 117.535 4.801 RESID 50 (K): HA 4.677 4.677 5.274 -0.597 RESID 50 (K): C 173.788 173.788 174.161 -0.373 RESID 50 (K): CA 55.921 55.921 52.020 3.901 RESID 50 (K): CB 36.662 36.662 35.246 1.416 RESID 50 (K): H 7.879 7.879 9.385 -1.506 RESID 51 (T): HA 5.465 5.465 3.949 1.516 RESID 51 (T): C 173.478 173.478 173.855 -0.377 RESID 51 (T): CA 59.703 59.703 61.519 -1.816 RESID 51 (T): CB 71.505 71.505 69.326 2.179 RESID 52 (G): N 110.609 110.609 109.747 0.862 RESID 52 (G): C 170.386 170.386 176.578 -6.192 RESID 52 (G): CA 45.377 45.377 46.646 -1.269 RESID 52 (G): H 9.039 9.039 8.469 0.570 RESID 53 (L): N 120.239 120.239 119.290 0.949 RESID 53 (L): HA 5.199 5.199 4.294 0.905 RESID 53 (L): C 177.929 177.929 177.303 0.626 RESID 53 (L): CA 54.618 54.618 56.171 -1.553 RESID 53 (L): CB 44.044 44.044 41.605 2.439 RESID 53 (L): H 9.169 9.169 8.404 0.765 RESID 54 (V): N 111.925 111.925 115.637 -3.712 RESID 54 (V): HA 4.840 4.840 4.528 0.312 RESID 54 (V): C 172.319 172.319 174.327 -2.008 RESID 54 (V): CA 57.190 57.190 60.592 -3.402 RESID 54 (V): CB 34.202 34.202 33.125 1.077 RESID 54 (V): H 9.191 9.191 7.792 1.399 RESID 55 (P): HA 4.113 4.113 5.382 -1.269 RESID 55 (P): C 178.107 178.107 175.955 2.152 RESID 55 (P): CA 61.036 61.036 60.216 0.820 RESID 55 (P): CB 31.430 31.430 35.454 -4.024 RESID 56 (E): N 126.923 126.923 119.923 7.000 RESID 56 (E): HA 3.756 3.756 4.684 -0.928 RESID 56 (E): C 177.586 177.586 176.147 1.439 RESID 56 (E): CA 59.052 59.052 54.784 4.268 RESID 56 (E): CB 30.213 30.213 31.622 -1.409 RESID 56 (E): H 8.503 8.503 8.822 -0.319 RESID 57 (E): N 113.138 113.138 127.935 -14.797 RESID 57 (E): HA 4.335 4.335 4.196 0.139 RESID 57 (E): C 175.950 175.950 177.157 -1.207 RESID 57 (E): CA 57.634 57.634 58.069 -0.435 RESID 57 (E): CB 29.815 29.815 29.686 0.129 RESID 57 (E): H 8.743 8.743 8.944 -0.201 RESID 58 (F): N 116.994 116.994 124.159 -7.165 RESID 58 (F): HA 4.787 4.787 4.662 0.125 RESID 58 (F): C 174.773 174.773 174.654 0.119 RESID 58 (F): CB 38.671 38.671 40.473 -1.802 RESID 58 (F): H 8.002 8.002 8.071 -0.069 RESID 59 (V): N 110.037 110.037 122.295 -12.258 RESID 59 (V): HA 5.410 5.410 4.390 1.020 RESID 59 (V): C 173.781 173.781 174.310 -0.529 RESID 59 (V): CA 57.922 57.922 60.095 -2.173 RESID 59 (V): CB 35.172 35.172 34.209 0.963 RESID 59 (V): H 7.328 7.328 8.289 -0.961 RESID 60 (S): HA 4.711 4.711 4.411 0.300 RESID 60 (S): C 174.901 174.901 174.189 0.712 RESID 60 (S): CA 55.416 55.416 59.497 -4.081 RESID 60 (S): CB 64.846 64.846 63.978 0.868 RESID 61 (Y): N 126.709 126.709 117.171 9.538 RESID 61 (Y): HA 4.574 4.574 4.659 -0.085 RESID 61 (Y): C 176.232 176.232 173.893 2.339 RESID 61 (Y): CA 59.240 59.240 58.095 1.145 RESID 61 (Y): CB 37.986 37.986 38.735 -0.749 RESID 61 (Y): H 8.560 8.560 8.162 0.398 RESID 62 (I): N 122.059 122.059 119.405 2.654 RESID 62 (I): HA 4.243 4.243 4.564 -0.321 RESID 62 (I): C 175.812 175.812 175.283 0.529 RESID 62 (I): CA 60.630 60.630 60.366 0.264 RESID 62 (I): CB 39.160 39.160 39.839 -0.679 RESID 62 (I): H 8.303 8.303 7.578 0.725 N HA C CA CB H RESID 3 (F): -2.191 -0.585 0.995 0.448 -0.624 -0.572 RESID 4 (I): 5.897 -0.423 2.311 1.347 -2.166 -1.053 RESID 5 (P): 2.378 -1.455 1.049 3.281 -5.172 -0.568 RESID 6 (S): -6.304 -0.548 -1.170 0.864 2.788 0.132 RESID 7 (R): 1.324 0.967 -0.372 -0.775 2.324 -0.906 RESID 8 (A): 8.062 0.809 -2.251 0.948 2.054 2.113 RESID 9 (A): -3.192 -0.795 0.004 -4.982 2.844 0.386 RESID 10 (P): 1.978 -0.427 3.678 0.486 -3.355 0.445 RESID 11 (K): 1.643 0.043 1.264 5.686 -0.215 0.391 RESID 12 (P): ----- -0.685 -0.559 ----- 3.195 ----- RESID 13 (P): -3.205 -0.040 0.077 0.526 -0.474 -0.282 RESID 14 (S): 3.532 -0.289 -2.521 -0.965 1.925 0.575 RESID 15 (E): 9.402 0.375 -2.873 -6.608 0.611 -0.358 RESID 16 (A): ----- -0.007 1.023 0.090 2.729 0.296 RESID 17 (E): 0.562 -0.223 -0.072 0.058 -0.554 1.485 RESID 18 (N): -5.582 -0.241 1.133 0.957 2.077 -1.835 RESID 19 (D): -1.383 -0.302 0.335 2.276 -1.217 0.370 RESID 20 (N): -2.415 -0.385 0.216 ----- -6.039 -0.605 RESID 21 (E): -4.451 0.060 -0.058 -0.733 -0.325 -1.336 RESID 22 (L): 0.350 0.550 -4.512 -3.103 2.884 -0.053 RESID 23 (R): -3.496 0.360 0.038 1.432 ----- -0.845 RESID 24 (L): -0.073 0.597 0.710 -1.398 2.625 0.739 RESID 25 (A): 3.969 0.353 -0.093 -1.010 0.916 0.771 RESID 26 (E): 2.327 -1.736 3.171 5.871 -3.273 0.022 RESID 27 (G): 7.245 ----- -0.140 1.843 ----- 0.134 RESID 28 (D): -2.728 -0.165 -2.103 2.481 3.899 -0.239 RESID 29 (I): -8.331 0.941 1.155 -6.499 -1.413 -0.193 RESID 30 (V): 5.367 0.480 0.045 -2.673 2.559 1.431 RESID 31 (F): -2.883 0.301 1.046 -1.048 1.129 0.179 RESID 32 (I): -1.272 -0.100 0.139 -1.957 -5.710 0.776 RESID 33 (S): 8.956 0.475 0.840 0.823 ----- 1.093 RESID 34 (Y): -1.836 0.547 -3.410 -1.959 3.801 -1.286 RESID 35 (K): 6.986 0.929 0.506 -0.542 ----- 0.133 RESID 36 (H): 10.232 -0.138 2.217 3.524 0.749 0.416 RESID 37 (G): -3.440 ----- -0.070 -0.198 ----- -1.232 RESID 38 (Q): -9.421 -0.562 0.575 1.808 0.951 1.236 RESID 39 (G): -11.871 ----- 2.339 2.462 ----- -0.219 RESID 40 (W): -0.333 -0.207 -0.333 1.863 0.143 -0.382 RESID 41 (L): -1.186 0.890 -2.507 -1.691 1.568 1.214 RESID 42 (V): 1.515 0.250 -3.412 -1.430 0.014 0.000 RESID 43 (A): 9.308 1.335 -3.702 -3.889 5.971 1.064 RESID 44 (E): -1.563 1.262 0.429 -3.419 ----- 1.257 RESID 45 (N): 2.915 0.063 0.776 -1.239 -1.517 0.178 RESID 46 (E): -2.129 -0.646 3.081 4.258 -1.575 0.712 RESID 47 (S): -13.299 -0.682 1.967 0.836 -2.450 -0.669 RESID 48 (G): 0.387 ----- 2.514 1.282 ----- -0.918 RESID 49 (S): 0.807 -0.540 0.331 1.186 -0.666 0.307 RESID 50 (K): 4.801 -0.597 -0.373 3.901 1.416 -1.506 RESID 51 (T): ----- 1.516 -0.377 -1.816 2.179 ----- RESID 52 (G): 0.862 ----- -6.192 -1.269 ----- 0.570 RESID 53 (L): 0.949 0.905 0.626 -1.553 2.439 0.765 RESID 54 (V): -3.712 0.312 -2.008 -3.402 1.077 1.399 RESID 55 (P): ----- -1.269 2.152 0.820 -4.024 ----- RESID 56 (E): 7.000 -0.928 1.439 4.268 -1.409 -0.319 RESID 57 (E): -14.797 0.139 -1.207 -0.435 0.129 -0.201 RESID 58 (F): -7.165 0.125 0.119 ----- -1.802 -0.069 RESID 59 (V): -12.258 1.020 -0.529 -2.173 0.963 -0.961 RESID 60 (S): ----- 0.300 0.712 -4.081 0.868 ----- RESID 61 (Y): 9.538 -0.085 2.339 1.145 -0.749 0.398 RESID 62 (I): 2.654 -0.321 0.529 0.264 -0.679 0.725 DATA CS_STAT_INFO N RMS: 5.842 ppm Count: 56 Average Difference: 0.143 +/- 5.893 ppm DATA CS_STAT_INFO HA RMS: 0.658 ppm Count: 79 Average Difference: 0.058 +/- 0.660 ppm DATA CS_STAT_INFO C RMS: 1.890 ppm Count: 61 Average Difference: -0.021 +/- 1.905 ppm DATA CS_STAT_INFO CA RMS: 2.620 ppm Count: 58 Average Difference: 0.059 +/- 2.642 ppm DATA CS_STAT_INFO CB RMS: 2.485 ppm Count: 52 Average Difference: -0.210 +/- 2.501 ppm DATA CS_STAT_INFO HN RMS: 0.849 ppm Count: 65 Average Difference: -0.125 +/- 0.846 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.410 125.410 123.870 1.540 RESID 2 (K): HA 4.118 4.118 4.624 -0.506 RESID 2 (K): C 176.439 176.439 176.242 0.197 RESID 2 (K): CA 51.573 51.573 51.085 0.488 RESID 2 (K): CB 20.200 20.200 21.224 -1.024 RESID 2 (K): H 8.079 8.079 7.861 0.218 RESID 3 (F): N 123.092 123.092 123.935 -0.843 RESID 3 (F): HA 4.421 4.421 5.298 -0.877 RESID 3 (F): C 175.856 175.856 174.725 1.131 RESID 3 (F): CA 61.665 61.665 60.190 1.475 RESID 3 (F): CB 38.611 38.611 40.218 -1.607 RESID 3 (F): H 8.251 8.251 8.681 -0.430 RESID 4 (I): N 125.149 125.149 118.155 6.994 RESID 4 (I): HA 4.215 4.215 4.738 -0.523 RESID 4 (I): C 175.190 175.190 172.786 2.404 RESID 4 (I): CA 62.779 62.779 61.507 1.272 RESID 4 (I): CB 33.532 33.532 35.553 -2.021 RESID 4 (I): H 7.775 7.775 8.879 -1.104 RESID 5 (P): N 121.258 121.258 118.788 2.470 RESID 5 (P): HA 3.759 3.759 5.041 -1.282 RESID 5 (P): C 174.455 174.455 173.307 1.148 RESID 5 (P): CA 53.340 53.340 49.602 3.738 RESID 5 (P): CB 37.870 37.870 42.340 -4.470 RESID 5 (P): H 8.238 8.238 8.514 -0.276 RESID 6 (S): N 118.930 118.930 125.182 -6.252 RESID 6 (S): HA 4.439 4.439 4.720 -0.281 RESID 6 (S): C 174.756 174.756 175.774 -1.018 RESID 6 (S): CA 55.269 55.269 54.894 0.375 RESID 6 (S): CB 31.970 31.970 28.973 2.998 RESID 6 (S): H 9.042 9.042 8.645 0.397 RESID 7 (R): N 124.908 124.908 123.879 1.029 RESID 7 (R): HA 4.998 4.998 4.061 0.937 RESID 7 (R): C 175.313 175.313 175.838 -0.525 RESID 7 (R): CA 56.469 56.469 57.452 -0.983 RESID 7 (R): CB 32.540 32.540 30.143 2.397 RESID 7 (R): H 7.601 7.601 8.429 -0.828 RESID 8 (A): N 126.210 126.210 118.170 8.040 RESID 8 (A): HA 4.990 4.990 4.231 0.759 RESID 8 (A): C 173.314 173.314 175.721 -2.407 RESID 8 (A): CA 50.770 50.770 49.652 1.118 RESID 8 (A): CB 23.215 23.215 20.878 2.337 RESID 8 (A): H 9.198 9.198 7.046 2.152 RESID 9 (A): N 117.480 117.480 119.729 -2.249 RESID 9 (A): HA 3.604 3.604 4.324 -0.720 RESID 9 (A): C 174.805 174.805 175.142 -0.337 RESID 9 (A): CA 57.825 57.825 63.133 -5.309 RESID 9 (A): CB 35.157 35.157 31.988 3.169 RESID 9 (A): H 8.571 8.571 8.103 0.468 RESID 10 (P): N 127.491 127.491 125.492 1.999 RESID 10 (P): HA 4.469 4.469 4.875 -0.406 RESID 10 (P): C 178.703 178.703 175.171 3.532 RESID 10 (P): CA 51.821 51.821 51.035 0.786 RESID 10 (P): CB 20.197 20.197 23.029 -2.832 RESID 10 (P): H 9.208 9.208 8.678 0.530 RESID 11 (K): N 127.224 127.224 125.396 1.828 RESID 11 (K): HA 4.547 4.547 4.469 0.078 RESID 11 (K): C 175.084 175.084 173.800 1.284 RESID 11 (K): CA 55.345 55.345 50.348 4.997 RESID 11 (K): CB 43.437 43.437 43.757 -0.320 RESID 11 (K): H 8.270 8.270 7.768 0.502 RESID 12 (P): HA 3.755 3.755 4.489 -0.734 RESID 12 (P): C 173.503 173.503 174.624 -1.121 RESID 12 (P): CB 42.787 42.787 39.451 3.336 RESID 13 (P): N 117.819 117.819 122.527 -4.708 RESID 13 (P): HA 4.318 4.318 4.331 -0.013 RESID 13 (P): C 175.940 175.940 176.090 -0.150 RESID 13 (P): CA 54.569 54.569 54.123 0.446 RESID 13 (P): CB 41.489 41.489 41.789 -0.300 RESID 13 (P): H 8.361 8.361 8.702 -0.341 RESID 14 (S): N 122.300 122.300 119.578 2.722 RESID 14 (S): HA 4.361 4.361 4.624 -0.263 RESID 14 (S): C 172.522 172.522 174.931 -2.409 RESID 14 (S): CA 56.389 56.389 57.526 -1.137 RESID 14 (S): CB 42.864 42.864 40.282 2.583 RESID 14 (S): H 8.138 8.138 7.619 0.519 RESID 15 (E): N 128.991 128.991 119.045 9.946 RESID 15 (E): HA 4.687 4.687 4.410 0.277 RESID 15 (E): C 172.941 172.941 175.510 -2.569 RESID 15 (E): CA 51.415 51.415 57.151 -5.736 RESID 15 (E): CB 30.190 30.190 29.319 0.871 RESID 15 (E): H 8.234 8.234 8.565 -0.331 RESID 16 (A): HA 4.301 4.301 4.308 -0.007 RESID 16 (A): C 177.175 177.175 175.980 1.195 RESID 16 (A): CA 62.599 62.599 62.585 0.014 RESID 16 (A): CB 34.485 34.485 32.343 2.142 RESID 16 (A): H 8.263 8.263 7.871 0.392 RESID 17 (E): N 119.882 119.882 120.167 -0.285 RESID 17 (E): HA 4.379 4.379 4.697 -0.318 RESID 17 (E): C 175.065 175.065 174.966 0.099 RESID 17 (E): CA 55.581 55.581 55.488 0.093 RESID 17 (E): CB 31.777 31.777 32.044 -0.267 RESID 17 (E): H 8.952 8.952 7.470 1.482 RESID 18 (N): N 114.565 114.565 119.516 -4.951 RESID 18 (N): HA 4.870 4.870 5.029 -0.159 RESID 18 (N): C 175.256 175.256 173.929 1.327 RESID 18 (N): CA 51.950 51.950 52.069 -0.119 RESID 18 (N): CB 43.446 43.446 41.740 1.706 RESID 18 (N): H 7.177 7.177 8.862 -1.685 RESID 19 (D): N 120.622 120.622 120.011 0.611 RESID 19 (D): HA 4.512 4.512 5.109 -0.597 RESID 19 (D): C 175.848 175.848 175.405 0.443 RESID 19 (D): CA 56.450 56.450 52.884 3.566 RESID 19 (D): CB 40.659 40.659 41.709 -1.050 RESID 19 (D): H 8.753 8.753 8.393 0.360 RESID 20 (N): N 115.197 115.197 119.736 -4.539 RESID 20 (N): HA 4.765 4.765 5.128 -0.363 RESID 20 (N): C 174.017 174.017 173.543 0.474 RESID 20 (N): CB 37.418 37.418 43.161 -5.743 RESID 20 (N): H 8.124 8.124 9.367 -1.243 RESID 21 (E): N 119.591 119.591 122.736 -3.145 RESID 21 (E): HA 4.849 4.849 4.668 0.181 RESID 21 (E): C 174.638 174.638 174.616 0.022 RESID 21 (E): CA 54.545 54.545 55.028 -0.483 RESID 21 (E): CB 31.708 31.708 31.585 0.123 RESID 21 (E): H 7.453 7.453 8.315 -0.862 RESID 22 (L): N 126.694 126.694 126.494 0.200 RESID 22 (L): HA 4.355 4.355 3.859 0.496 RESID 22 (L): C 173.258 173.258 177.993 -4.735 RESID 22 (L): CA 53.448 53.448 56.514 -3.066 RESID 22 (L): CB 44.350 44.350 41.542 2.808 RESID 22 (L): H 8.765 8.765 8.805 -0.040 RESID 23 (R): N 123.640 123.640 127.876 -4.236 RESID 23 (R): HA 4.176 4.176 3.850 0.326 RESID 23 (R): C 176.038 176.038 175.674 0.364 RESID 23 (R): CA 57.119 57.119 55.733 1.386 RESID 23 (R): H 8.023 8.023 8.786 -0.763 RESID 24 (L): N 122.047 122.047 122.584 -0.537 RESID 24 (L): HA 4.926 4.926 4.508 0.418 RESID 24 (L): C 176.320 176.320 175.990 0.330 RESID 24 (L): CA 53.589 53.589 55.013 -1.423 RESID 24 (L): CB 45.841 45.841 43.011 2.830 RESID 24 (L): H 8.686 8.686 8.263 0.423 RESID 25 (A): N 127.826 127.826 123.248 4.578 RESID 25 (A): HA 5.050 5.050 4.748 0.302 RESID 25 (A): C 176.497 176.497 176.597 -0.100 RESID 25 (A): CA 49.736 49.736 50.503 -0.767 RESID 25 (A): CB 20.767 20.767 20.029 0.738 RESID 25 (A): H 8.747 8.747 8.233 0.514 RESID 26 (E): N 121.396 121.396 118.560 2.836 RESID 26 (E): HA 3.191 3.191 4.907 -1.716 RESID 26 (E): C 177.095 177.095 174.033 3.062 RESID 26 (E): CA 58.455 58.455 52.867 5.588 RESID 26 (E): CB 29.440 29.440 32.731 -3.291 RESID 26 (E): H 8.756 8.756 8.818 -0.062 RESID 27 (G): N 115.237 115.237 109.103 6.134 RESID 27 (G): C 174.571 174.571 174.853 -0.282 RESID 27 (G): CA 44.776 44.776 42.960 1.816 RESID 27 (G): H 8.878 8.878 8.451 0.427 RESID 28 (D): N 122.805 122.805 125.412 -2.607 RESID 28 (D): HA 4.482 4.482 4.642 -0.160 RESID 28 (D): C 174.781 174.781 176.662 -1.881 RESID 28 (D): CA 55.493 55.493 52.734 2.759 RESID 28 (D): CB 41.734 41.734 37.751 3.983 RESID 28 (D): H 8.655 8.655 8.814 -0.159 RESID 29 (I): N 120.912 120.912 128.270 -7.358 RESID 29 (I): HA 4.909 4.909 4.176 0.733 RESID 29 (I): C 176.392 176.392 175.287 1.105 RESID 29 (I): CA 58.935 58.935 65.342 -6.407 RESID 29 (I): CB 37.610 37.610 39.314 -1.704 RESID 29 (I): H 8.484 8.484 8.598 -0.114 RESID 30 (V): N 118.766 118.766 114.040 4.726 RESID 30 (V): HA 4.844 4.844 4.371 0.473 RESID 30 (V): C 173.455 173.455 173.539 -0.084 RESID 30 (V): CA 58.135 58.135 61.048 -2.913 RESID 30 (V): CB 35.470 35.470 33.238 2.232 RESID 30 (V): H 8.840 8.840 7.468 1.372 RESID 31 (F): N 118.993 118.993 124.478 -5.485 RESID 31 (F): HA 4.966 4.966 4.560 0.406 RESID 31 (F): C 175.600 175.600 174.565 1.035 RESID 31 (F): CA 56.697 56.697 58.078 -1.381 RESID 31 (F): CB 41.170 41.170 39.820 1.350 RESID 31 (F): H 8.961 8.961 8.657 0.304 RESID 32 (I): N 124.714 124.714 126.306 -1.592 RESID 32 (I): HA 4.370 4.370 4.476 -0.106 RESID 32 (I): C 175.776 175.776 175.684 0.092 RESID 32 (I): CA 58.549 58.549 60.434 -1.885 RESID 32 (I): CB 36.035 36.035 41.604 -5.569 RESID 32 (I): H 9.043 9.043 8.230 0.813 RESID 33 (S): N 124.251 124.251 115.435 8.816 RESID 33 (S): HA 4.630 4.630 4.133 0.497 RESID 33 (S): C 175.353 175.353 174.499 0.854 RESID 33 (S): CA 59.396 59.396 58.587 0.810 RESID 33 (S): H 9.128 9.128 8.074 1.054 RESID 34 (Y): N 114.956 114.956 116.799 -1.843 RESID 34 (Y): HA 4.848 4.848 4.282 0.566 RESID 34 (Y): C 172.582 172.582 175.927 -3.345 RESID 34 (Y): CA 57.122 57.122 59.113 -1.991 RESID 34 (Y): CB 40.260 40.260 36.522 3.738 RESID 34 (Y): H 7.457 7.457 8.728 -1.271 RESID 35 (K): N 122.237 122.237 115.282 6.955 RESID 35 (K): HA 4.599 4.599 3.651 0.948 RESID 35 (K): C 175.174 175.174 174.655 0.519 RESID 35 (K): CA 55.747 55.747 56.245 -0.498 RESID 35 (K): H 8.697 8.697 8.542 0.155 RESID 36 (H): N 127.413 127.413 117.351 10.062 RESID 36 (H): HA 4.652 4.652 4.826 -0.174 RESID 36 (H): C 175.918 175.918 173.819 2.099 RESID 36 (H): CA 58.334 58.334 54.632 3.702 RESID 36 (H): CB 32.782 32.782 31.921 0.861 RESID 36 (H): H 8.122 8.122 7.705 0.417 RESID 37 (G): N 105.500 105.500 108.748 -3.248 RESID 37 (G): C 174.073 174.073 174.291 -0.218 RESID 37 (G): CA 43.784 43.784 44.024 -0.240 RESID 37 (G): H 8.000 8.000 9.269 -1.269 RESID 38 (Q): N 114.228 114.228 123.642 -9.414 RESID 38 (Q): HA 4.091 4.091 4.696 -0.605 RESID 38 (Q): C 175.546 175.546 174.708 0.838 RESID 38 (Q): CA 56.938 56.938 56.020 0.918 RESID 38 (Q): CB 27.560 27.560 27.805 -0.245 RESID 38 (Q): H 9.025 9.025 7.873 1.152 RESID 39 (G): N 104.000 104.000 115.997 -11.997 RESID 39 (G): C 174.892 174.892 172.676 2.216 RESID 39 (G): CA 45.610 45.610 42.751 2.859 RESID 39 (G): H 8.664 8.664 8.927 -0.263 RESID 40 (W): N 120.355 120.355 120.250 0.105 RESID 40 (W): HA 5.251 5.251 5.491 -0.240 RESID 40 (W): C 175.702 175.702 176.152 -0.450 RESID 40 (W): CA 56.599 56.599 54.711 1.888 RESID 40 (W): CB 33.358 33.358 33.042 0.316 RESID 40 (W): H 7.938 7.938 8.255 -0.317 RESID 41 (L): N 121.736 121.736 121.643 0.093 RESID 41 (L): HA 4.967 4.967 4.109 0.858 RESID 41 (L): C 174.893 174.893 177.680 -2.787 RESID 41 (L): CA 52.939 52.939 54.633 -1.694 RESID 41 (L): CB 44.656 44.656 43.341 1.315 RESID 41 (L): H 9.626 9.626 8.693 0.933 RESID 42 (V): N 120.248 120.248 118.240 2.008 RESID 42 (V): HA 4.108 4.108 3.773 0.335 RESID 42 (V): C 173.905 173.905 177.466 -3.561 RESID 42 (V): CA 63.299 63.299 64.849 -1.550 RESID 42 (V): CB 31.762 31.762 31.556 0.206 RESID 42 (V): H 8.593 8.593 8.551 0.042 RESID 43 (A): N 130.238 130.238 119.892 10.346 RESID 43 (A): HA 5.489 5.489 4.115 1.374 RESID 43 (A): C 174.736 174.736 178.252 -3.516 RESID 43 (A): CA 49.698 49.698 53.281 -3.583 RESID 43 (A): CB 25.126 25.126 19.227 5.899 RESID 43 (A): H 9.080 9.080 8.091 0.989 RESID 44 (E): N 118.066 118.066 119.064 -0.998 RESID 44 (E): HA 5.370 5.370 4.212 1.158 RESID 44 (E): C 176.343 176.343 176.594 -0.251 RESID 44 (E): CA 53.914 53.914 57.007 -3.093 RESID 44 (E): H 9.055 9.055 7.654 1.401 RESID 45 (N): N 118.721 118.721 116.954 1.767 RESID 45 (N): HA 4.820 4.820 4.768 0.052 RESID 45 (N): C 175.581 175.581 175.268 0.313 RESID 45 (N): CA 52.001 52.001 53.286 -1.285 RESID 45 (N): CB 37.767 37.767 38.911 -1.144 RESID 45 (N): H 8.342 8.342 8.088 0.254 RESID 46 (E): N 120.491 120.491 122.322 -1.831 RESID 46 (E): HA 3.950 3.950 4.555 -0.605 RESID 46 (E): C 177.658 177.658 174.996 2.662 RESID 46 (E): CA 60.138 60.138 55.721 4.417 RESID 46 (E): CB 29.508 29.508 30.841 -1.333 RESID 46 (E): H 8.521 8.521 7.894 0.627 RESID 47 (S): N 109.172 109.172 122.441 -13.269 RESID 47 (S): HA 4.376 4.376 5.107 -0.731 RESID 47 (S): C 175.760 175.760 173.777 1.983 RESID 47 (S): CA 58.349 58.349 56.981 1.368 RESID 47 (S): CB 63.906 63.906 66.647 -2.741 RESID 47 (S): H 8.029 8.029 8.572 -0.543 RESID 48 (G): N 112.365 112.365 109.681 2.684 RESID 48 (G): C 174.289 174.289 171.835 2.454 RESID 48 (G): CA 45.946 45.946 45.516 0.430 RESID 48 (G): H 8.002 8.002 8.854 -0.852 RESID 49 (S): N 116.280 116.280 115.449 0.831 RESID 49 (S): HA 4.387 4.387 5.074 -0.687 RESID 49 (S): C 174.474 174.474 174.549 -0.075 RESID 49 (S): CA 58.778 58.778 57.667 1.111 RESID 49 (S): CB 64.138 64.138 64.704 -0.565 RESID 49 (S): H 8.529 8.529 8.102 0.427 RESID 50 (K): N 122.336 122.336 115.948 6.388 RESID 50 (K): HA 4.677 4.677 5.235 -0.558 RESID 50 (K): C 173.788 173.788 174.000 -0.212 RESID 50 (K): CA 55.921 55.921 52.196 3.725 RESID 50 (K): CB 36.662 36.662 35.458 1.204 RESID 50 (K): H 7.879 7.879 9.363 -1.484 RESID 51 (T): HA 5.465 5.465 4.061 1.404 RESID 51 (T): C 173.478 173.478 174.135 -0.657 RESID 51 (T): CA 59.703 59.703 61.464 -1.761 RESID 51 (T): CB 71.505 71.505 69.040 2.465 RESID 52 (G): N 110.609 110.609 111.490 -0.881 RESID 52 (G): C 170.386 170.386 175.730 -5.344 RESID 52 (G): CA 45.377 45.377 46.912 -1.535 RESID 52 (G): H 9.039 9.039 8.526 0.513 RESID 53 (L): N 120.239 120.239 119.586 0.653 RESID 53 (L): HA 5.199 5.199 4.306 0.893 RESID 53 (L): C 177.929 177.929 176.250 1.679 RESID 53 (L): CA 54.618 54.618 55.804 -1.186 RESID 53 (L): CB 44.044 44.044 41.262 2.782 RESID 53 (L): H 9.169 9.169 8.511 0.658 RESID 54 (V): N 111.925 111.925 115.613 -3.688 RESID 54 (V): HA 4.840 4.840 4.470 0.370 RESID 54 (V): C 172.319 172.319 174.566 -2.247 RESID 54 (V): CA 57.190 57.190 60.851 -3.661 RESID 54 (V): CB 34.202 34.202 33.870 0.332 RESID 54 (V): H 9.191 9.191 7.581 1.610 RESID 55 (P): HA 4.113 4.113 5.379 -1.266 RESID 55 (P): C 178.107 178.107 176.382 1.725 RESID 55 (P): CA 61.036 61.036 60.278 0.758 RESID 55 (P): CB 31.430 31.430 34.720 -3.290 RESID 56 (E): N 126.923 126.923 120.057 6.866 RESID 56 (E): HA 3.756 3.756 4.670 -0.914 RESID 56 (E): C 177.586 177.586 176.115 1.471 RESID 56 (E): CA 59.052 59.052 55.015 4.037 RESID 56 (E): CB 30.213 30.213 31.326 -1.113 RESID 56 (E): H 8.503 8.503 8.663 -0.160 RESID 57 (E): N 113.138 113.138 128.072 -14.934 RESID 57 (E): HA 4.335 4.335 4.303 0.032 RESID 57 (E): C 175.950 175.950 177.162 -1.212 RESID 57 (E): CA 57.634 57.634 58.069 -0.435 RESID 57 (E): CB 29.815 29.815 29.486 0.329 RESID 57 (E): H 8.743 8.743 8.951 -0.208 RESID 58 (F): N 116.994 116.994 124.753 -7.759 RESID 58 (F): HA 4.787 4.787 4.631 0.156 RESID 58 (F): C 174.773 174.773 174.760 0.013 RESID 58 (F): CB 38.671 38.671 40.104 -1.433 RESID 58 (F): H 8.002 8.002 8.036 -0.034 RESID 59 (V): N 110.037 110.037 123.151 -13.114 RESID 59 (V): HA 5.410 5.410 4.480 0.930 RESID 59 (V): C 173.781 173.781 174.171 -0.390 RESID 59 (V): CA 57.922 57.922 59.749 -1.827 RESID 59 (V): CB 35.172 35.172 34.408 0.764 RESID 59 (V): H 7.328 7.328 8.284 -0.956 RESID 60 (S): HA 4.711 4.711 4.429 0.282 RESID 60 (S): C 174.901 174.901 174.219 0.682 RESID 60 (S): CA 55.416 55.416 59.214 -3.798 RESID 60 (S): CB 64.846 64.846 63.816 1.030 RESID 61 (Y): N 126.709 126.709 118.015 8.694 RESID 61 (Y): HA 4.574 4.574 4.666 -0.092 RESID 61 (Y): C 176.232 176.232 174.478 1.754 RESID 61 (Y): CA 59.240 59.240 58.025 1.215 RESID 61 (Y): CB 37.986 37.986 38.433 -0.447 RESID 61 (Y): H 8.560 8.560 8.296 0.264 RESID 62 (I): N 122.059 122.059 117.376 4.683 RESID 62 (I): HA 4.243 4.243 4.671 -0.428 RESID 62 (I): C 175.812 175.812 174.229 1.583 RESID 62 (I): CA 60.630 60.630 60.515 0.115 RESID 62 (I): CB 39.160 39.160 39.864 -0.704 RESID 62 (I): H 8.303 8.303 7.449 0.854 N HA C CA CB H RESID 3 (F): -0.843 -0.877 1.131 1.475 -1.607 -0.430 RESID 4 (I): 6.994 -0.523 2.404 1.272 -2.021 -1.104 RESID 5 (P): 2.470 -1.282 1.148 3.738 -4.470 -0.276 RESID 6 (S): -6.252 -0.281 -1.018 0.375 2.998 0.397 RESID 7 (R): 1.029 0.937 -0.525 -0.983 2.397 -0.828 RESID 8 (A): 8.040 0.759 -2.407 1.118 2.337 2.152 RESID 9 (A): -2.249 -0.720 -0.337 -5.309 3.169 0.468 RESID 10 (P): 1.999 -0.406 3.532 0.786 -2.832 0.530 RESID 11 (K): 1.828 0.078 1.284 4.997 -0.320 0.502 RESID 12 (P): ----- -0.734 -1.121 ----- 3.336 ----- RESID 13 (P): -4.708 -0.013 -0.150 0.446 -0.300 -0.341 RESID 14 (S): 2.722 -0.263 -2.409 -1.137 2.583 0.519 RESID 15 (E): 9.946 0.277 -2.569 -5.736 0.871 -0.331 RESID 16 (A): ----- -0.007 1.195 0.014 2.142 0.392 RESID 17 (E): -0.285 -0.318 0.099 0.093 -0.267 1.482 RESID 18 (N): -4.951 -0.159 1.327 -0.119 1.706 -1.685 RESID 19 (D): 0.611 -0.597 0.443 3.566 -1.050 0.360 RESID 20 (N): -4.539 -0.363 0.474 ----- -5.743 -1.243 RESID 21 (E): -3.145 0.181 0.022 -0.483 0.123 -0.862 RESID 22 (L): 0.200 0.496 -4.735 -3.066 2.808 -0.040 RESID 23 (R): -4.236 0.326 0.364 1.386 ----- -0.763 RESID 24 (L): -0.537 0.418 0.330 -1.423 2.830 0.423 RESID 25 (A): 4.578 0.302 -0.100 -0.767 0.738 0.514 RESID 26 (E): 2.836 -1.716 3.062 5.588 -3.291 -0.062 RESID 27 (G): 6.134 ----- -0.282 1.816 ----- 0.427 RESID 28 (D): -2.607 -0.160 -1.881 2.759 3.983 -0.159 RESID 29 (I): -7.358 0.733 1.105 -6.407 -1.704 -0.114 RESID 30 (V): 4.726 0.473 -0.084 -2.913 2.232 1.372 RESID 31 (F): -5.485 0.406 1.035 -1.381 1.350 0.304 RESID 32 (I): -1.592 -0.106 0.092 -1.885 -5.569 0.813 RESID 33 (S): 8.816 0.497 0.854 0.810 ----- 1.054 RESID 34 (Y): -1.843 0.566 -3.345 -1.991 3.738 -1.271 RESID 35 (K): 6.955 0.948 0.519 -0.498 ----- 0.155 RESID 36 (H): 10.062 -0.174 2.099 3.702 0.861 0.417 RESID 37 (G): -3.248 ----- -0.218 -0.240 ----- -1.269 RESID 38 (Q): -9.414 -0.605 0.838 0.918 -0.245 1.152 RESID 39 (G): -11.997 ----- 2.216 2.859 ----- -0.263 RESID 40 (W): 0.105 -0.240 -0.450 1.888 0.316 -0.317 RESID 41 (L): 0.093 0.858 -2.787 -1.694 1.315 0.933 RESID 42 (V): 2.008 0.335 -3.561 -1.550 0.206 0.042 RESID 43 (A): 10.346 1.374 -3.516 -3.583 5.899 0.989 RESID 44 (E): -0.998 1.158 -0.251 -3.093 ----- 1.401 RESID 45 (N): 1.767 0.052 0.313 -1.285 -1.144 0.254 RESID 46 (E): -1.831 -0.605 2.662 4.417 -1.333 0.627 RESID 47 (S): -13.269 -0.731 1.983 1.368 -2.741 -0.543 RESID 48 (G): 2.684 ----- 2.454 0.430 ----- -0.852 RESID 49 (S): 0.831 -0.687 -0.075 1.111 -0.565 0.427 RESID 50 (K): 6.388 -0.558 -0.212 3.725 1.204 -1.484 RESID 51 (T): ----- 1.404 -0.657 -1.761 2.465 ----- RESID 52 (G): -0.881 ----- -5.344 -1.535 ----- 0.513 RESID 53 (L): 0.653 0.893 1.679 -1.186 2.782 0.658 RESID 54 (V): -3.688 0.370 -2.247 -3.661 0.332 1.610 RESID 55 (P): ----- -1.266 1.725 0.758 -3.290 ----- RESID 56 (E): 6.866 -0.914 1.471 4.037 -1.113 -0.160 RESID 57 (E): -14.934 0.032 -1.212 -0.435 0.329 -0.208 RESID 58 (F): -7.759 0.156 0.013 ----- -1.433 -0.034 RESID 59 (V): -13.114 0.930 -0.390 -1.827 0.764 -0.956 RESID 60 (S): ----- 0.282 0.682 -3.798 1.030 ----- RESID 61 (Y): 8.694 -0.092 1.754 1.215 -0.447 0.264 RESID 62 (I): 4.683 -0.428 1.583 0.115 -0.704 0.854 DATA CS_STAT_INFO N RMS: 5.964 ppm Count: 56 Average Difference: 0.092 +/- 6.017 ppm DATA CS_STAT_INFO HA RMS: 0.650 ppm Count: 79 Average Difference: 0.068 +/- 0.651 ppm DATA CS_STAT_INFO C RMS: 1.843 ppm Count: 61 Average Difference: -0.003 +/- 1.858 ppm DATA CS_STAT_INFO CA RMS: 2.581 ppm Count: 58 Average Difference: 0.043 +/- 2.603 ppm DATA CS_STAT_INFO CB RMS: 2.420 ppm Count: 52 Average Difference: -0.262 +/- 2.429 ppm DATA CS_STAT_INFO HN RMS: 0.834 ppm Count: 65 Average Difference: -0.153 +/- 0.826 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.410 125.410 124.211 1.199 RESID 2 (K): HA 4.118 4.118 4.620 -0.502 RESID 2 (K): C 176.439 176.439 176.136 0.303 RESID 2 (K): CA 51.573 51.573 50.674 0.899 RESID 2 (K): CB 20.200 20.200 20.786 -0.586 RESID 2 (K): H 8.079 8.079 7.877 0.202 RESID 3 (F): N 123.092 123.092 125.308 -2.216 RESID 3 (F): HA 4.421 4.421 5.070 -0.649 RESID 3 (F): C 175.856 175.856 174.846 1.010 RESID 3 (F): CA 61.665 61.665 61.048 0.617 RESID 3 (F): CB 38.611 38.611 39.386 -0.775 RESID 3 (F): H 8.251 8.251 8.799 -0.548 RESID 4 (I): N 125.149 125.149 118.537 6.612 RESID 4 (I): HA 4.215 4.215 4.584 -0.369 RESID 4 (I): C 175.190 175.190 172.810 2.380 RESID 4 (I): CA 62.779 62.779 61.448 1.331 RESID 4 (I): CB 33.532 33.532 35.864 -2.332 RESID 4 (I): H 7.775 7.775 8.862 -1.087 RESID 5 (P): N 121.258 121.258 119.281 1.977 RESID 5 (P): HA 3.759 3.759 5.015 -1.256 RESID 5 (P): C 174.455 174.455 173.484 0.971 RESID 5 (P): CA 53.340 53.340 50.308 3.032 RESID 5 (P): CB 37.870 37.870 42.961 -5.091 RESID 5 (P): H 8.238 8.238 8.410 -0.172 RESID 6 (S): N 118.930 118.930 126.764 -7.834 RESID 6 (S): HA 4.439 4.439 4.696 -0.257 RESID 6 (S): C 174.756 174.756 175.819 -1.063 RESID 6 (S): CA 55.269 55.269 55.260 0.009 RESID 6 (S): CB 31.970 31.970 28.945 3.026 RESID 6 (S): H 9.042 9.042 8.937 0.105 RESID 7 (R): N 124.908 124.908 124.826 0.082 RESID 7 (R): HA 4.998 4.998 4.014 0.984 RESID 7 (R): C 175.313 175.313 175.608 -0.295 RESID 7 (R): CA 56.469 56.469 57.596 -1.127 RESID 7 (R): CB 32.540 32.540 30.281 2.259 RESID 7 (R): H 7.601 7.601 8.869 -1.268 RESID 8 (A): N 126.210 126.210 116.854 9.356 RESID 8 (A): HA 4.990 4.990 4.302 0.688 RESID 8 (A): C 173.314 173.314 176.098 -2.784 RESID 8 (A): CA 50.770 50.770 49.419 1.351 RESID 8 (A): CB 23.215 23.215 21.430 1.786 RESID 8 (A): H 9.198 9.198 7.124 2.074 RESID 9 (A): N 117.480 117.480 120.925 -3.445 RESID 9 (A): HA 3.604 3.604 4.394 -0.790 RESID 9 (A): C 174.805 174.805 175.185 -0.380 RESID 9 (A): CA 57.825 57.825 63.477 -5.652 RESID 9 (A): CB 35.157 35.157 32.342 2.815 RESID 9 (A): H 8.571 8.571 8.081 0.490 RESID 10 (P): N 127.491 127.491 126.590 0.901 RESID 10 (P): HA 4.469 4.469 4.920 -0.451 RESID 10 (P): C 178.703 178.703 175.060 3.643 RESID 10 (P): CA 51.821 51.821 50.889 0.932 RESID 10 (P): CB 20.197 20.197 23.822 -3.625 RESID 10 (P): H 9.208 9.208 8.901 0.307 RESID 11 (K): N 127.224 127.224 125.773 1.451 RESID 11 (K): HA 4.547 4.547 4.477 0.070 RESID 11 (K): C 175.084 175.084 173.812 1.272 RESID 11 (K): CA 55.345 55.345 49.667 5.678 RESID 11 (K): CB 43.437 43.437 43.811 -0.374 RESID 11 (K): H 8.270 8.270 7.981 0.289 RESID 12 (P): HA 3.755 3.755 4.493 -0.738 RESID 12 (P): C 173.503 173.503 174.481 -0.978 RESID 12 (P): CB 42.787 42.787 39.703 3.084 RESID 13 (P): N 117.819 117.819 122.166 -4.347 RESID 13 (P): HA 4.318 4.318 4.455 -0.137 RESID 13 (P): C 175.940 175.940 175.401 0.539 RESID 13 (P): CA 54.569 54.569 53.039 1.530 RESID 13 (P): CB 41.489 41.489 41.864 -0.374 RESID 13 (P): H 8.361 8.361 8.641 -0.280 RESID 14 (S): N 122.300 122.300 118.675 3.625 RESID 14 (S): HA 4.361 4.361 4.622 -0.261 RESID 14 (S): C 172.522 172.522 174.772 -2.250 RESID 14 (S): CA 56.389 56.389 57.510 -1.121 RESID 14 (S): CB 42.864 42.864 40.850 2.014 RESID 14 (S): H 8.138 8.138 7.838 0.300 RESID 15 (E): N 128.991 128.991 117.612 11.379 RESID 15 (E): HA 4.687 4.687 4.330 0.357 RESID 15 (E): C 172.941 172.941 175.450 -2.509 RESID 15 (E): CA 51.415 51.415 57.119 -5.704 RESID 15 (E): CB 30.190 30.190 29.208 0.982 RESID 15 (E): H 8.234 8.234 8.619 -0.385 RESID 16 (A): HA 4.301 4.301 4.351 -0.050 RESID 16 (A): C 177.175 177.175 176.086 1.089 RESID 16 (A): CA 62.599 62.599 62.618 -0.019 RESID 16 (A): CB 34.485 34.485 32.851 1.634 RESID 16 (A): H 8.263 8.263 7.825 0.438 RESID 17 (E): N 119.882 119.882 119.620 0.262 RESID 17 (E): HA 4.379 4.379 4.614 -0.235 RESID 17 (E): C 175.065 175.065 174.706 0.359 RESID 17 (E): CA 55.581 55.581 55.659 -0.078 RESID 17 (E): CB 31.777 31.777 31.970 -0.193 RESID 17 (E): H 8.952 8.952 7.455 1.497 RESID 18 (N): N 114.565 114.565 119.708 -5.143 RESID 18 (N): HA 4.870 4.870 5.134 -0.264 RESID 18 (N): C 175.256 175.256 174.365 0.891 RESID 18 (N): CA 51.950 51.950 51.585 0.365 RESID 18 (N): CB 43.446 43.446 41.403 2.043 RESID 18 (N): H 7.177 7.177 8.842 -1.665 RESID 19 (D): N 120.622 120.622 120.667 -0.045 RESID 19 (D): HA 4.512 4.512 4.933 -0.421 RESID 19 (D): C 175.848 175.848 175.547 0.301 RESID 19 (D): CA 56.450 56.450 53.818 2.632 RESID 19 (D): CB 40.659 40.659 42.123 -1.464 RESID 19 (D): H 8.753 8.753 8.303 0.450 RESID 20 (N): N 115.197 115.197 117.670 -2.473 RESID 20 (N): HA 4.765 4.765 5.196 -0.431 RESID 20 (N): C 174.017 174.017 174.040 -0.023 RESID 20 (N): CB 37.418 37.418 43.470 -6.052 RESID 20 (N): H 8.124 8.124 8.849 -0.725 RESID 21 (E): N 119.591 119.591 123.795 -4.204 RESID 21 (E): HA 4.849 4.849 4.912 -0.063 RESID 21 (E): C 174.638 174.638 174.587 0.051 RESID 21 (E): CA 54.545 54.545 55.356 -0.811 RESID 21 (E): CB 31.708 31.708 31.993 -0.285 RESID 21 (E): H 7.453 7.453 8.874 -1.421 RESID 22 (L): N 126.694 126.694 126.668 0.026 RESID 22 (L): HA 4.355 4.355 3.817 0.538 RESID 22 (L): C 173.258 173.258 177.939 -4.681 RESID 22 (L): CA 53.448 53.448 56.533 -3.086 RESID 22 (L): CB 44.350 44.350 41.639 2.711 RESID 22 (L): H 8.765 8.765 8.583 0.182 RESID 23 (R): N 123.640 123.640 127.854 -4.214 RESID 23 (R): HA 4.176 4.176 3.843 0.333 RESID 23 (R): C 176.038 176.038 175.663 0.375 RESID 23 (R): CA 57.119 57.119 55.735 1.384 RESID 23 (R): H 8.023 8.023 8.744 -0.721 RESID 24 (L): N 122.047 122.047 122.621 -0.574 RESID 24 (L): HA 4.926 4.926 4.476 0.450 RESID 24 (L): C 176.320 176.320 176.129 0.191 RESID 24 (L): CA 53.589 53.589 54.924 -1.335 RESID 24 (L): CB 45.841 45.841 43.075 2.765 RESID 24 (L): H 8.686 8.686 8.122 0.564 RESID 25 (A): N 127.826 127.826 123.387 4.439 RESID 25 (A): HA 5.050 5.050 4.714 0.336 RESID 25 (A): C 176.497 176.497 176.859 -0.362 RESID 25 (A): CA 49.736 49.736 50.659 -0.923 RESID 25 (A): CB 20.767 20.767 19.647 1.120 RESID 25 (A): H 8.747 8.747 8.295 0.452 RESID 26 (E): N 121.396 121.396 117.737 3.659 RESID 26 (E): HA 3.191 3.191 4.956 -1.765 RESID 26 (E): C 177.095 177.095 174.349 2.746 RESID 26 (E): CA 58.455 58.455 53.531 4.924 RESID 26 (E): CB 29.440 29.440 33.574 -4.134 RESID 26 (E): H 8.756 8.756 8.806 -0.050 RESID 27 (G): N 115.237 115.237 109.145 6.092 RESID 27 (G): C 174.571 174.571 174.569 0.002 RESID 27 (G): CA 44.776 44.776 42.854 1.922 RESID 27 (G): H 8.878 8.878 8.704 0.174 RESID 28 (D): N 122.805 122.805 125.647 -2.842 RESID 28 (D): HA 4.482 4.482 4.691 -0.209 RESID 28 (D): C 174.781 174.781 176.997 -2.216 RESID 28 (D): CA 55.493 55.493 52.922 2.571 RESID 28 (D): CB 41.734 41.734 37.846 3.888 RESID 28 (D): H 8.655 8.655 8.949 -0.294 RESID 29 (I): N 120.912 120.912 129.061 -8.149 RESID 29 (I): HA 4.909 4.909 3.953 0.956 RESID 29 (I): C 176.392 176.392 175.140 1.252 RESID 29 (I): CA 58.935 58.935 65.122 -6.187 RESID 29 (I): CB 37.610 37.610 39.043 -1.433 RESID 29 (I): H 8.484 8.484 8.656 -0.172 RESID 30 (V): N 118.766 118.766 113.538 5.228 RESID 30 (V): HA 4.844 4.844 4.332 0.512 RESID 30 (V): C 173.455 173.455 173.266 0.189 RESID 30 (V): CA 58.135 58.135 60.798 -2.663 RESID 30 (V): CB 35.470 35.470 32.914 2.556 RESID 30 (V): H 8.840 8.840 7.429 1.411 RESID 31 (F): N 118.993 118.993 123.163 -4.170 RESID 31 (F): HA 4.966 4.966 4.638 0.328 RESID 31 (F): C 175.600 175.600 174.618 0.982 RESID 31 (F): CA 56.697 56.697 57.857 -1.160 RESID 31 (F): CB 41.170 41.170 40.077 1.093 RESID 31 (F): H 8.961 8.961 8.874 0.087 RESID 32 (I): N 124.714 124.714 126.374 -1.660 RESID 32 (I): HA 4.370 4.370 4.486 -0.116 RESID 32 (I): C 175.776 175.776 175.671 0.105 RESID 32 (I): CA 58.549 58.549 60.411 -1.862 RESID 32 (I): CB 36.035 36.035 41.626 -5.591 RESID 32 (I): H 9.043 9.043 8.247 0.796 RESID 33 (S): N 124.251 124.251 115.377 8.874 RESID 33 (S): HA 4.630 4.630 4.127 0.503 RESID 33 (S): C 175.353 175.353 174.486 0.867 RESID 33 (S): CA 59.396 59.396 58.582 0.814 RESID 33 (S): H 9.128 9.128 8.072 1.056 RESID 34 (Y): N 114.956 114.956 116.796 -1.840 RESID 34 (Y): HA 4.848 4.848 4.274 0.574 RESID 34 (Y): C 172.582 172.582 175.915 -3.333 RESID 34 (Y): CA 57.122 57.122 59.094 -1.972 RESID 34 (Y): CB 40.260 40.260 36.491 3.769 RESID 34 (Y): H 7.457 7.457 8.722 -1.265 RESID 35 (K): N 122.237 122.237 115.096 7.141 RESID 35 (K): HA 4.599 4.599 3.636 0.963 RESID 35 (K): C 175.174 175.174 174.630 0.544 RESID 35 (K): CA 55.747 55.747 56.236 -0.489 RESID 35 (K): H 8.697 8.697 8.534 0.163 RESID 36 (H): N 127.413 127.413 117.448 9.965 RESID 36 (H): HA 4.652 4.652 4.843 -0.191 RESID 36 (H): C 175.918 175.918 173.810 2.108 RESID 36 (H): CA 58.334 58.334 54.665 3.669 RESID 36 (H): CB 32.782 32.782 31.946 0.836 RESID 36 (H): H 8.122 8.122 7.705 0.417 RESID 37 (G): N 105.500 105.500 108.775 -3.275 RESID 37 (G): C 174.073 174.073 174.169 -0.096 RESID 37 (G): CA 43.784 43.784 44.025 -0.241 RESID 37 (G): H 8.000 8.000 9.289 -1.289 RESID 38 (Q): N 114.228 114.228 123.629 -9.401 RESID 38 (Q): HA 4.091 4.091 4.714 -0.623 RESID 38 (Q): C 175.546 175.546 174.775 0.771 RESID 38 (Q): CA 56.938 56.938 56.484 0.454 RESID 38 (Q): CB 27.560 27.560 28.152 -0.592 RESID 38 (Q): H 9.025 9.025 7.788 1.237 RESID 39 (G): N 104.000 104.000 115.620 -11.620 RESID 39 (G): C 174.892 174.892 172.599 2.293 RESID 39 (G): CA 45.610 45.610 42.971 2.639 RESID 39 (G): H 8.664 8.664 8.861 -0.197 RESID 40 (W): N 120.355 120.355 120.788 -0.433 RESID 40 (W): HA 5.251 5.251 5.447 -0.196 RESID 40 (W): C 175.702 175.702 175.907 -0.205 RESID 40 (W): CA 56.599 56.599 54.752 1.847 RESID 40 (W): CB 33.358 33.358 33.238 0.120 RESID 40 (W): H 7.938 7.938 8.282 -0.344 RESID 41 (L): N 121.736 121.736 121.484 0.252 RESID 41 (L): HA 4.967 4.967 4.172 0.795 RESID 41 (L): C 174.893 174.893 177.689 -2.796 RESID 41 (L): CA 52.939 52.939 54.519 -1.580 RESID 41 (L): CB 44.656 44.656 43.432 1.224 RESID 41 (L): H 9.626 9.626 8.488 1.138 RESID 42 (V): N 120.248 120.248 118.370 1.878 RESID 42 (V): HA 4.108 4.108 3.838 0.270 RESID 42 (V): C 173.905 173.905 177.483 -3.578 RESID 42 (V): CA 63.299 63.299 64.556 -1.257 RESID 42 (V): CB 31.762 31.762 31.793 -0.031 RESID 42 (V): H 8.593 8.593 8.545 0.048 RESID 43 (A): N 130.238 130.238 121.067 9.171 RESID 43 (A): HA 5.489 5.489 4.165 1.324 RESID 43 (A): C 174.736 174.736 178.648 -3.912 RESID 43 (A): CA 49.698 49.698 53.191 -3.494 RESID 43 (A): CB 25.126 25.126 19.203 5.923 RESID 43 (A): H 9.080 9.080 8.063 1.017 RESID 44 (E): N 118.066 118.066 119.541 -1.475 RESID 44 (E): HA 5.370 5.370 4.144 1.226 RESID 44 (E): C 176.343 176.343 175.979 0.364 RESID 44 (E): CA 53.914 53.914 57.380 -3.466 RESID 44 (E): H 9.055 9.055 7.779 1.276 RESID 45 (N): N 118.721 118.721 117.088 1.633 RESID 45 (N): HA 4.820 4.820 4.755 0.065 RESID 45 (N): C 175.581 175.581 174.468 1.113 RESID 45 (N): CA 52.001 52.001 53.316 -1.315 RESID 45 (N): CB 37.767 37.767 39.213 -1.446 RESID 45 (N): H 8.342 8.342 8.159 0.183 RESID 46 (E): N 120.491 120.491 122.910 -2.419 RESID 46 (E): HA 3.950 3.950 4.585 -0.635 RESID 46 (E): C 177.658 177.658 174.489 3.169 RESID 46 (E): CA 60.138 60.138 55.703 4.434 RESID 46 (E): CB 29.508 29.508 31.336 -1.828 RESID 46 (E): H 8.521 8.521 7.837 0.684 RESID 47 (S): N 109.172 109.172 122.306 -13.134 RESID 47 (S): HA 4.376 4.376 5.045 -0.669 RESID 47 (S): C 175.760 175.760 173.697 2.063 RESID 47 (S): CA 58.349 58.349 57.169 1.180 RESID 47 (S): CB 63.906 63.906 66.564 -2.658 RESID 47 (S): H 8.029 8.029 8.642 -0.613 RESID 48 (G): N 112.365 112.365 111.874 0.491 RESID 48 (G): C 174.289 174.289 171.904 2.385 RESID 48 (G): CA 45.946 45.946 44.957 0.989 RESID 48 (G): H 8.002 8.002 9.016 -1.014 RESID 49 (S): N 116.280 116.280 115.520 0.760 RESID 49 (S): HA 4.387 4.387 4.996 -0.609 RESID 49 (S): C 174.474 174.474 174.270 0.204 RESID 49 (S): CA 58.778 58.778 57.612 1.165 RESID 49 (S): CB 64.138 64.138 65.130 -0.992 RESID 49 (S): H 8.529 8.529 8.330 0.199 RESID 50 (K): N 122.336 122.336 116.838 5.498 RESID 50 (K): HA 4.677 4.677 5.361 -0.684 RESID 50 (K): C 173.788 173.788 174.161 -0.373 RESID 50 (K): CA 55.921 55.921 52.022 3.900 RESID 50 (K): CB 36.662 36.662 35.343 1.319 RESID 50 (K): H 7.879 7.879 9.363 -1.484 RESID 51 (T): HA 5.465 5.465 4.002 1.463 RESID 51 (T): C 173.478 173.478 173.803 -0.325 RESID 51 (T): CA 59.703 59.703 61.508 -1.805 RESID 51 (T): CB 71.505 71.505 69.220 2.285 RESID 52 (G): N 110.609 110.609 110.655 -0.046 RESID 52 (G): C 170.386 170.386 176.931 -6.545 RESID 52 (G): CA 45.377 45.377 46.711 -1.334 RESID 52 (G): H 9.039 9.039 8.175 0.864 RESID 53 (L): N 120.239 120.239 119.469 0.770 RESID 53 (L): HA 5.199 5.199 4.260 0.939 RESID 53 (L): C 177.929 177.929 176.668 1.261 RESID 53 (L): CA 54.618 54.618 56.788 -2.170 RESID 53 (L): CB 44.044 44.044 41.570 2.474 RESID 53 (L): H 9.169 9.169 8.439 0.730 RESID 54 (V): N 111.925 111.925 115.824 -3.899 RESID 54 (V): HA 4.840 4.840 4.585 0.255 RESID 54 (V): C 172.319 172.319 174.571 -2.252 RESID 54 (V): CA 57.190 57.190 61.097 -3.908 RESID 54 (V): CB 34.202 34.202 32.772 1.430 RESID 54 (V): H 9.191 9.191 7.925 1.266 RESID 55 (P): HA 4.113 4.113 5.384 -1.271 RESID 55 (P): C 178.107 178.107 176.055 2.052 RESID 55 (P): CA 61.036 61.036 60.109 0.927 RESID 55 (P): CB 31.430 31.430 35.560 -4.130 RESID 56 (E): N 126.923 126.923 120.255 6.668 RESID 56 (E): HA 3.756 3.756 4.668 -0.912 RESID 56 (E): C 177.586 177.586 176.307 1.279 RESID 56 (E): CA 59.052 59.052 54.963 4.089 RESID 56 (E): CB 30.213 30.213 31.301 -1.088 RESID 56 (E): H 8.503 8.503 8.619 -0.116 RESID 57 (E): N 113.138 113.138 127.739 -14.601 RESID 57 (E): HA 4.335 4.335 4.287 0.048 RESID 57 (E): C 175.950 175.950 177.098 -1.148 RESID 57 (E): CA 57.634 57.634 58.212 -0.578 RESID 57 (E): CB 29.815 29.815 29.770 0.045 RESID 57 (E): H 8.743 8.743 8.925 -0.182 RESID 58 (F): N 116.994 116.994 123.771 -6.777 RESID 58 (F): HA 4.787 4.787 4.660 0.127 RESID 58 (F): C 174.773 174.773 174.780 -0.007 RESID 58 (F): CB 38.671 38.671 40.309 -1.638 RESID 58 (F): H 8.002 8.002 7.910 0.092 RESID 59 (V): N 110.037 110.037 121.910 -11.873 RESID 59 (V): HA 5.410 5.410 4.495 0.915 RESID 59 (V): C 173.781 173.781 174.484 -0.703 RESID 59 (V): CA 57.922 57.922 59.942 -2.020 RESID 59 (V): CB 35.172 35.172 34.127 1.045 RESID 59 (V): H 7.328 7.328 8.240 -0.912 RESID 60 (S): HA 4.711 4.711 4.427 0.284 RESID 60 (S): C 174.901 174.901 173.955 0.946 RESID 60 (S): CA 55.416 55.416 59.626 -4.210 RESID 60 (S): CB 64.846 64.846 63.785 1.062 RESID 61 (Y): N 126.709 126.709 116.130 10.579 RESID 61 (Y): HA 4.574 4.574 4.623 -0.049 RESID 61 (Y): C 176.232 176.232 174.282 1.950 RESID 61 (Y): CA 59.240 59.240 58.027 1.213 RESID 61 (Y): CB 37.986 37.986 38.587 -0.601 RESID 61 (Y): H 8.560 8.560 8.277 0.283 RESID 62 (I): N 122.059 122.059 119.765 2.294 RESID 62 (I): HA 4.243 4.243 4.569 -0.326 RESID 62 (I): C 175.812 175.812 175.173 0.639 RESID 62 (I): CA 60.630 60.630 60.129 0.501 RESID 62 (I): CB 39.160 39.160 39.538 -0.377 RESID 62 (I): H 8.303 8.303 7.533 0.770 N HA C CA CB H RESID 3 (F): -2.216 -0.649 1.010 0.617 -0.775 -0.548 RESID 4 (I): 6.612 -0.369 2.380 1.331 -2.332 -1.087 RESID 5 (P): 1.977 -1.256 0.971 3.032 -5.091 -0.172 RESID 6 (S): -7.834 -0.257 -1.063 0.009 3.026 0.105 RESID 7 (R): 0.082 0.984 -0.295 -1.127 2.259 -1.268 RESID 8 (A): 9.356 0.688 -2.784 1.351 1.786 2.074 RESID 9 (A): -3.445 -0.790 -0.380 -5.652 2.815 0.490 RESID 10 (P): 0.901 -0.451 3.643 0.932 -3.625 0.307 RESID 11 (K): 1.451 0.070 1.272 5.678 -0.374 0.289 RESID 12 (P): ----- -0.738 -0.978 ----- 3.084 ----- RESID 13 (P): -4.347 -0.137 0.539 1.530 -0.374 -0.280 RESID 14 (S): 3.625 -0.261 -2.250 -1.121 2.014 0.300 RESID 15 (E): 11.379 0.357 -2.509 -5.704 0.982 -0.385 RESID 16 (A): ----- -0.050 1.089 -0.019 1.634 0.438 RESID 17 (E): 0.262 -0.235 0.359 -0.078 -0.193 1.497 RESID 18 (N): -5.143 -0.264 0.891 0.365 2.043 -1.665 RESID 19 (D): -0.045 -0.421 0.301 2.632 -1.464 0.450 RESID 20 (N): -2.473 -0.431 -0.023 ----- -6.052 -0.725 RESID 21 (E): -4.204 -0.063 0.051 -0.811 -0.285 -1.421 RESID 22 (L): 0.026 0.538 -4.681 -3.086 2.711 0.182 RESID 23 (R): -4.214 0.333 0.375 1.384 ----- -0.721 RESID 24 (L): -0.574 0.450 0.191 -1.335 2.765 0.564 RESID 25 (A): 4.439 0.336 -0.362 -0.923 1.120 0.452 RESID 26 (E): 3.659 -1.765 2.746 4.924 -4.134 -0.050 RESID 27 (G): 6.092 ----- 0.002 1.922 ----- 0.174 RESID 28 (D): -2.842 -0.209 -2.216 2.571 3.888 -0.294 RESID 29 (I): -8.149 0.956 1.252 -6.187 -1.433 -0.172 RESID 30 (V): 5.228 0.512 0.189 -2.663 2.556 1.411 RESID 31 (F): -4.170 0.328 0.982 -1.160 1.093 0.087 RESID 32 (I): -1.660 -0.116 0.105 -1.862 -5.591 0.796 RESID 33 (S): 8.874 0.503 0.867 0.814 ----- 1.056 RESID 34 (Y): -1.840 0.574 -3.333 -1.972 3.769 -1.265 RESID 35 (K): 7.141 0.963 0.544 -0.489 ----- 0.163 RESID 36 (H): 9.965 -0.191 2.108 3.669 0.836 0.417 RESID 37 (G): -3.275 ----- -0.096 -0.241 ----- -1.289 RESID 38 (Q): -9.401 -0.623 0.771 0.454 -0.592 1.237 RESID 39 (G): -11.620 ----- 2.293 2.639 ----- -0.197 RESID 40 (W): -0.433 -0.196 -0.205 1.847 0.120 -0.344 RESID 41 (L): 0.252 0.795 -2.796 -1.580 1.224 1.138 RESID 42 (V): 1.878 0.270 -3.578 -1.257 -0.031 0.048 RESID 43 (A): 9.171 1.324 -3.912 -3.494 5.923 1.017 RESID 44 (E): -1.475 1.226 0.364 -3.466 ----- 1.276 RESID 45 (N): 1.633 0.065 1.113 -1.315 -1.446 0.183 RESID 46 (E): -2.419 -0.635 3.169 4.434 -1.828 0.684 RESID 47 (S): -13.134 -0.669 2.063 1.180 -2.658 -0.613 RESID 48 (G): 0.491 ----- 2.385 0.989 ----- -1.014 RESID 49 (S): 0.760 -0.609 0.204 1.165 -0.992 0.199 RESID 50 (K): 5.498 -0.684 -0.373 3.900 1.319 -1.484 RESID 51 (T): ----- 1.463 -0.325 -1.805 2.285 ----- RESID 52 (G): -0.046 ----- -6.545 -1.334 ----- 0.864 RESID 53 (L): 0.770 0.939 1.261 -2.170 2.474 0.730 RESID 54 (V): -3.899 0.255 -2.252 -3.908 1.430 1.266 RESID 55 (P): ----- -1.271 2.052 0.927 -4.130 ----- RESID 56 (E): 6.668 -0.912 1.279 4.089 -1.088 -0.116 RESID 57 (E): -14.601 0.048 -1.148 -0.578 0.045 -0.182 RESID 58 (F): -6.777 0.127 -0.007 ----- -1.638 0.092 RESID 59 (V): -11.873 0.915 -0.703 -2.020 1.045 -0.912 RESID 60 (S): ----- 0.284 0.946 -4.210 1.062 ----- RESID 61 (Y): 10.579 -0.049 1.950 1.213 -0.601 0.283 RESID 62 (I): 2.294 -0.326 0.639 0.501 -0.377 0.770 DATA CS_STAT_INFO N RMS: 5.955 ppm Count: 56 Average Difference: 0.176 +/- 6.006 ppm DATA CS_STAT_INFO HA RMS: 0.645 ppm Count: 79 Average Difference: 0.063 +/- 0.646 ppm DATA CS_STAT_INFO C RMS: 1.925 ppm Count: 61 Average Difference: 0.003 +/- 1.941 ppm DATA CS_STAT_INFO CA RMS: 2.583 ppm Count: 58 Average Difference: 0.079 +/- 2.604 ppm DATA CS_STAT_INFO CB RMS: 2.500 ppm Count: 52 Average Difference: -0.146 +/- 2.520 ppm DATA CS_STAT_INFO HN RMS: 0.828 ppm Count: 65 Average Difference: -0.109 +/- 0.827 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.410 125.410 124.736 0.674 RESID 2 (K): HA 4.118 4.118 4.552 -0.434 RESID 2 (K): C 176.439 176.439 176.266 0.173 RESID 2 (K): CA 51.573 51.573 50.859 0.714 RESID 2 (K): CB 20.200 20.200 20.326 -0.126 RESID 2 (K): H 8.079 8.079 7.867 0.212 RESID 3 (F): N 123.092 123.092 124.976 -1.884 RESID 3 (F): HA 4.421 4.421 5.014 -0.593 RESID 3 (F): C 175.856 175.856 174.787 1.069 RESID 3 (F): CA 61.665 61.665 60.735 0.930 RESID 3 (F): CB 38.611 38.611 39.493 -0.882 RESID 3 (F): H 8.251 8.251 8.759 -0.508 RESID 4 (I): N 125.149 125.149 118.505 6.644 RESID 4 (I): HA 4.215 4.215 4.444 -0.229 RESID 4 (I): C 175.190 175.190 172.805 2.385 RESID 4 (I): CA 62.779 62.779 61.540 1.239 RESID 4 (I): CB 33.532 33.532 35.721 -2.188 RESID 4 (I): H 7.775 7.775 8.878 -1.103 RESID 5 (P): N 121.258 121.258 119.866 1.392 RESID 5 (P): HA 3.759 3.759 5.215 -1.456 RESID 5 (P): C 174.455 174.455 173.647 0.808 RESID 5 (P): CA 53.340 53.340 49.331 4.009 RESID 5 (P): CB 37.870 37.870 42.514 -4.644 RESID 5 (P): H 8.238 8.238 8.456 -0.218 RESID 6 (S): N 118.930 118.930 127.768 -8.838 RESID 6 (S): HA 4.439 4.439 4.804 -0.365 RESID 6 (S): C 174.756 174.756 175.973 -1.217 RESID 6 (S): CA 55.269 55.269 55.137 0.132 RESID 6 (S): CB 31.970 31.970 29.176 2.794 RESID 6 (S): H 9.042 9.042 8.731 0.311 RESID 7 (R): N 124.908 124.908 122.930 1.978 RESID 7 (R): HA 4.998 4.998 4.099 0.899 RESID 7 (R): C 175.313 175.313 175.649 -0.336 RESID 7 (R): CA 56.469 56.469 56.813 -0.344 RESID 7 (R): CB 32.540 32.540 30.264 2.276 RESID 7 (R): H 7.601 7.601 8.547 -0.946 RESID 8 (A): N 126.210 126.210 118.265 7.945 RESID 8 (A): HA 4.990 4.990 4.190 0.800 RESID 8 (A): C 173.314 173.314 175.797 -2.483 RESID 8 (A): CA 50.770 50.770 49.842 0.929 RESID 8 (A): CB 23.215 23.215 20.849 2.365 RESID 8 (A): H 9.198 9.198 7.024 2.174 RESID 9 (A): N 117.480 117.480 121.926 -4.446 RESID 9 (A): HA 3.604 3.604 4.414 -0.810 RESID 9 (A): C 174.805 174.805 175.022 -0.217 RESID 9 (A): CA 57.825 57.825 63.599 -5.774 RESID 9 (A): CB 35.157 35.157 32.731 2.426 RESID 9 (A): H 8.571 8.571 8.193 0.378 RESID 10 (P): N 127.491 127.491 126.752 0.739 RESID 10 (P): HA 4.469 4.469 4.782 -0.313 RESID 10 (P): C 178.703 178.703 174.829 3.874 RESID 10 (P): CA 51.821 51.821 51.343 0.478 RESID 10 (P): CB 20.197 20.197 22.750 -2.553 RESID 10 (P): H 9.208 9.208 8.882 0.326 RESID 11 (K): N 127.224 127.224 126.029 1.195 RESID 11 (K): HA 4.547 4.547 4.428 0.119 RESID 11 (K): C 175.084 175.084 173.390 1.694 RESID 11 (K): CA 55.345 55.345 49.945 5.400 RESID 11 (K): CB 43.437 43.437 44.561 -1.124 RESID 11 (K): H 8.270 8.270 7.931 0.339 RESID 12 (P): HA 3.755 3.755 4.438 -0.683 RESID 12 (P): C 173.503 173.503 174.428 -0.925 RESID 12 (P): CB 42.787 42.787 39.471 3.316 RESID 13 (P): N 117.819 117.819 120.283 -2.464 RESID 13 (P): HA 4.318 4.318 4.409 -0.091 RESID 13 (P): C 175.940 175.940 175.789 0.151 RESID 13 (P): CA 54.569 54.569 54.637 -0.068 RESID 13 (P): CB 41.489 41.489 41.130 0.359 RESID 13 (P): H 8.361 8.361 8.451 -0.090 RESID 14 (S): N 122.300 122.300 118.392 3.908 RESID 14 (S): HA 4.361 4.361 4.645 -0.284 RESID 14 (S): C 172.522 172.522 175.186 -2.664 RESID 14 (S): CA 56.389 56.389 57.241 -0.852 RESID 14 (S): CB 42.864 42.864 40.288 2.576 RESID 14 (S): H 8.138 8.138 7.747 0.391 RESID 15 (E): N 128.991 128.991 119.227 9.764 RESID 15 (E): HA 4.687 4.687 4.427 0.260 RESID 15 (E): C 172.941 172.941 175.513 -2.572 RESID 15 (E): CA 51.415 51.415 57.204 -5.789 RESID 15 (E): CB 30.190 30.190 29.165 1.025 RESID 15 (E): H 8.234 8.234 8.595 -0.361 RESID 16 (A): HA 4.301 4.301 4.307 -0.006 RESID 16 (A): C 177.175 177.175 176.073 1.102 RESID 16 (A): CA 62.599 62.599 62.459 0.140 RESID 16 (A): CB 34.485 34.485 32.599 1.886 RESID 16 (A): H 8.263 8.263 7.883 0.380 RESID 17 (E): N 119.882 119.882 119.935 -0.053 RESID 17 (E): HA 4.379 4.379 4.698 -0.319 RESID 17 (E): C 175.065 175.065 175.327 -0.262 RESID 17 (E): CA 55.581 55.581 55.470 0.111 RESID 17 (E): CB 31.777 31.777 31.772 0.005 RESID 17 (E): H 8.952 8.952 7.503 1.449 RESID 18 (N): N 114.565 114.565 119.879 -5.314 RESID 18 (N): HA 4.870 4.870 5.140 -0.270 RESID 18 (N): C 175.256 175.256 174.406 0.850 RESID 18 (N): CA 51.950 51.950 51.454 0.496 RESID 18 (N): CB 43.446 43.446 41.663 1.782 RESID 18 (N): H 7.177 7.177 8.901 -1.724 RESID 19 (D): N 120.622 120.622 122.673 -2.051 RESID 19 (D): HA 4.512 4.512 4.680 -0.168 RESID 19 (D): C 175.848 175.848 175.523 0.325 RESID 19 (D): CA 56.450 56.450 54.549 1.901 RESID 19 (D): CB 40.659 40.659 41.649 -0.990 RESID 19 (D): H 8.753 8.753 8.432 0.321 RESID 20 (N): N 115.197 115.197 117.561 -2.364 RESID 20 (N): HA 4.765 4.765 5.187 -0.422 RESID 20 (N): C 174.017 174.017 174.028 -0.011 RESID 20 (N): CB 37.418 37.418 43.238 -5.820 RESID 20 (N): H 8.124 8.124 8.765 -0.641 RESID 21 (E): N 119.591 119.591 123.339 -3.748 RESID 21 (E): HA 4.849 4.849 4.873 -0.024 RESID 21 (E): C 174.638 174.638 174.695 -0.057 RESID 21 (E): CA 54.545 54.545 55.039 -0.494 RESID 21 (E): CB 31.708 31.708 31.830 -0.122 RESID 21 (E): H 7.453 7.453 8.332 -0.879 RESID 22 (L): N 126.694 126.694 126.053 0.641 RESID 22 (L): HA 4.355 4.355 3.870 0.485 RESID 22 (L): C 173.258 173.258 177.549 -4.291 RESID 22 (L): CA 53.448 53.448 56.620 -3.172 RESID 22 (L): CB 44.350 44.350 41.613 2.737 RESID 22 (L): H 8.765 8.765 8.748 0.017 RESID 23 (R): N 123.640 123.640 127.270 -3.630 RESID 23 (R): HA 4.176 4.176 3.806 0.370 RESID 23 (R): C 176.038 176.038 175.976 0.062 RESID 23 (R): CA 57.119 57.119 55.779 1.340 RESID 23 (R): H 8.023 8.023 8.867 -0.844 RESID 24 (L): N 122.047 122.047 122.204 -0.157 RESID 24 (L): HA 4.926 4.926 4.437 0.489 RESID 24 (L): C 176.320 176.320 175.763 0.557 RESID 24 (L): CA 53.589 53.589 53.795 -0.206 RESID 24 (L): CB 45.841 45.841 43.265 2.576 RESID 24 (L): H 8.686 8.686 7.912 0.774 RESID 25 (A): N 127.826 127.826 123.756 4.070 RESID 25 (A): HA 5.050 5.050 4.433 0.617 RESID 25 (A): C 176.497 176.497 176.588 -0.091 RESID 25 (A): CA 49.736 49.736 50.731 -0.995 RESID 25 (A): CB 20.767 20.767 19.123 1.644 RESID 25 (A): H 8.747 8.747 8.041 0.706 RESID 26 (E): N 121.396 121.396 119.611 1.785 RESID 26 (E): HA 3.191 3.191 5.080 -1.889 RESID 26 (E): C 177.095 177.095 174.364 2.731 RESID 26 (E): CA 58.455 58.455 52.843 5.612 RESID 26 (E): CB 29.440 29.440 33.330 -3.890 RESID 26 (E): H 8.756 8.756 8.746 0.010 RESID 27 (G): N 115.237 115.237 109.763 5.474 RESID 27 (G): C 174.571 174.571 174.817 -0.246 RESID 27 (G): CA 44.776 44.776 42.965 1.810 RESID 27 (G): H 8.878 8.878 8.581 0.297 RESID 28 (D): N 122.805 122.805 126.403 -3.598 RESID 28 (D): HA 4.482 4.482 4.640 -0.158 RESID 28 (D): C 174.781 174.781 176.746 -1.965 RESID 28 (D): CA 55.493 55.493 53.006 2.487 RESID 28 (D): CB 41.734 41.734 38.055 3.679 RESID 28 (D): H 8.655 8.655 8.867 -0.212 RESID 29 (I): N 120.912 120.912 127.780 -6.868 RESID 29 (I): HA 4.909 4.909 4.190 0.719 RESID 29 (I): C 176.392 176.392 175.400 0.992 RESID 29 (I): CA 58.935 58.935 64.611 -5.676 RESID 29 (I): CB 37.610 37.610 39.380 -1.770 RESID 29 (I): H 8.484 8.484 8.555 -0.071 RESID 30 (V): N 118.766 118.766 114.486 4.280 RESID 30 (V): HA 4.844 4.844 4.383 0.461 RESID 30 (V): C 173.455 173.455 173.388 0.067 RESID 30 (V): CA 58.135 58.135 60.982 -2.847 RESID 30 (V): CB 35.470 35.470 33.006 2.464 RESID 30 (V): H 8.840 8.840 7.505 1.335 RESID 31 (F): N 118.993 118.993 124.612 -5.619 RESID 31 (F): HA 4.966 4.966 4.543 0.423 RESID 31 (F): C 175.600 175.600 174.586 1.014 RESID 31 (F): CA 56.697 56.697 58.111 -1.414 RESID 31 (F): CB 41.170 41.170 39.821 1.349 RESID 31 (F): H 8.961 8.961 8.647 0.314 RESID 32 (I): N 124.714 124.714 125.929 -1.215 RESID 32 (I): HA 4.370 4.370 4.459 -0.089 RESID 32 (I): C 175.776 175.776 175.624 0.152 RESID 32 (I): CA 58.549 58.549 60.453 -1.904 RESID 32 (I): CB 36.035 36.035 41.680 -5.645 RESID 32 (I): H 9.043 9.043 8.204 0.839 RESID 33 (S): N 124.251 124.251 115.318 8.933 RESID 33 (S): HA 4.630 4.630 4.135 0.495 RESID 33 (S): C 175.353 175.353 174.501 0.852 RESID 33 (S): CA 59.396 59.396 58.599 0.797 RESID 33 (S): H 9.128 9.128 8.050 1.078 RESID 34 (Y): N 114.956 114.956 116.824 -1.868 RESID 34 (Y): HA 4.848 4.848 4.282 0.566 RESID 34 (Y): C 172.582 172.582 175.944 -3.362 RESID 34 (Y): CA 57.122 57.122 59.071 -1.949 RESID 34 (Y): CB 40.260 40.260 36.451 3.809 RESID 34 (Y): H 7.457 7.457 8.730 -1.273 RESID 35 (K): N 122.237 122.237 115.027 7.210 RESID 35 (K): HA 4.599 4.599 3.638 0.961 RESID 35 (K): C 175.174 175.174 174.652 0.522 RESID 35 (K): CA 55.747 55.747 56.258 -0.511 RESID 35 (K): H 8.697 8.697 8.544 0.153 RESID 36 (H): N 127.413 127.413 117.408 10.005 RESID 36 (H): HA 4.652 4.652 4.827 -0.175 RESID 36 (H): C 175.918 175.918 173.799 2.119 RESID 36 (H): CA 58.334 58.334 54.671 3.663 RESID 36 (H): CB 32.782 32.782 31.978 0.804 RESID 36 (H): H 8.122 8.122 7.708 0.414 RESID 37 (G): N 105.500 105.500 109.027 -3.527 RESID 37 (G): C 174.073 174.073 174.111 -0.038 RESID 37 (G): CA 43.784 43.784 43.975 -0.191 RESID 37 (G): H 8.000 8.000 9.281 -1.281 RESID 38 (Q): N 114.228 114.228 123.795 -9.567 RESID 38 (Q): HA 4.091 4.091 4.779 -0.688 RESID 38 (Q): C 175.546 175.546 175.021 0.525 RESID 38 (Q): CA 56.938 56.938 55.342 1.596 RESID 38 (Q): CB 27.560 27.560 26.886 0.674 RESID 38 (Q): H 9.025 9.025 7.747 1.278 RESID 39 (G): N 104.000 104.000 115.971 -11.971 RESID 39 (G): C 174.892 174.892 172.570 2.322 RESID 39 (G): CA 45.610 45.610 43.044 2.566 RESID 39 (G): H 8.664 8.664 8.893 -0.230 RESID 40 (W): N 120.355 120.355 120.056 0.299 RESID 40 (W): HA 5.251 5.251 5.462 -0.211 RESID 40 (W): C 175.702 175.702 176.086 -0.384 RESID 40 (W): CA 56.599 56.599 54.733 1.866 RESID 40 (W): CB 33.358 33.358 33.059 0.299 RESID 40 (W): H 7.938 7.938 8.281 -0.343 RESID 41 (L): N 121.736 121.736 122.280 -0.544 RESID 41 (L): HA 4.967 4.967 4.147 0.820 RESID 41 (L): C 174.893 174.893 177.335 -2.442 RESID 41 (L): CA 52.939 52.939 54.595 -1.656 RESID 41 (L): CB 44.656 44.656 43.353 1.303 RESID 41 (L): H 9.626 9.626 8.352 1.274 RESID 42 (V): N 120.248 120.248 118.542 1.706 RESID 42 (V): HA 4.108 4.108 3.798 0.310 RESID 42 (V): C 173.905 173.905 177.353 -3.448 RESID 42 (V): CA 63.299 63.299 64.634 -1.335 RESID 42 (V): CB 31.762 31.762 31.721 0.041 RESID 42 (V): H 8.593 8.593 8.646 -0.053 RESID 43 (A): N 130.238 130.238 120.582 9.656 RESID 43 (A): HA 5.489 5.489 4.140 1.349 RESID 43 (A): C 174.736 174.736 178.303 -3.567 RESID 43 (A): CA 49.698 49.698 53.401 -3.703 RESID 43 (A): CB 25.126 25.126 19.251 5.875 RESID 43 (A): H 9.080 9.080 7.899 1.181 RESID 44 (E): N 118.066 118.066 119.371 -1.305 RESID 44 (E): HA 5.370 5.370 4.114 1.256 RESID 44 (E): C 176.343 176.343 176.471 -0.128 RESID 44 (E): CA 53.914 53.914 57.066 -3.152 RESID 44 (E): H 9.055 9.055 7.751 1.304 RESID 45 (N): N 118.721 118.721 117.860 0.861 RESID 45 (N): HA 4.820 4.820 4.817 0.003 RESID 45 (N): C 175.581 175.581 174.960 0.621 RESID 45 (N): CA 52.001 52.001 53.386 -1.385 RESID 45 (N): CB 37.767 37.767 39.015 -1.248 RESID 45 (N): H 8.342 8.342 8.277 0.065 RESID 46 (E): N 120.491 120.491 120.645 -0.154 RESID 46 (E): HA 3.950 3.950 4.630 -0.680 RESID 46 (E): C 177.658 177.658 174.591 3.067 RESID 46 (E): CA 60.138 60.138 55.803 4.335 RESID 46 (E): CB 29.508 29.508 31.825 -2.317 RESID 46 (E): H 8.521 8.521 7.819 0.702 RESID 47 (S): N 109.172 109.172 120.444 -11.272 RESID 47 (S): HA 4.376 4.376 5.106 -0.730 RESID 47 (S): C 175.760 175.760 173.750 2.010 RESID 47 (S): CA 58.349 58.349 57.120 1.228 RESID 47 (S): CB 63.906 63.906 66.635 -2.729 RESID 47 (S): H 8.029 8.029 8.586 -0.557 RESID 48 (G): N 112.365 112.365 111.426 0.939 RESID 48 (G): C 174.289 174.289 171.866 2.423 RESID 48 (G): CA 45.946 45.946 45.199 0.747 RESID 48 (G): H 8.002 8.002 9.026 -1.024 RESID 49 (S): N 116.280 116.280 115.541 0.739 RESID 49 (S): HA 4.387 4.387 5.003 -0.616 RESID 49 (S): C 174.474 174.474 174.169 0.305 RESID 49 (S): CA 58.778 58.778 57.713 1.065 RESID 49 (S): CB 64.138 64.138 64.635 -0.497 RESID 49 (S): H 8.529 8.529 8.069 0.460 RESID 50 (K): N 122.336 122.336 118.502 3.834 RESID 50 (K): HA 4.677 4.677 5.278 -0.601 RESID 50 (K): C 173.788 173.788 174.075 -0.287 RESID 50 (K): CA 55.921 55.921 51.792 4.129 RESID 50 (K): CB 36.662 36.662 34.759 1.903 RESID 50 (K): H 7.879 7.879 9.279 -1.400 RESID 51 (T): HA 5.465 5.465 4.019 1.446 RESID 51 (T): C 173.478 173.478 173.968 -0.490 RESID 51 (T): CA 59.703 59.703 61.450 -1.747 RESID 51 (T): CB 71.505 71.505 69.434 2.071 RESID 52 (G): N 110.609 110.609 110.626 -0.017 RESID 52 (G): C 170.386 170.386 176.817 -6.431 RESID 52 (G): CA 45.377 45.377 46.842 -1.465 RESID 52 (G): H 9.039 9.039 8.222 0.817 RESID 53 (L): N 120.239 120.239 119.455 0.784 RESID 53 (L): HA 5.199 5.199 4.309 0.890 RESID 53 (L): C 177.929 177.929 176.659 1.270 RESID 53 (L): CA 54.618 54.618 56.771 -2.153 RESID 53 (L): CB 44.044 44.044 41.571 2.473 RESID 53 (L): H 9.169 9.169 8.493 0.676 RESID 54 (V): N 111.925 111.925 116.065 -4.140 RESID 54 (V): HA 4.840 4.840 4.574 0.266 RESID 54 (V): C 172.319 172.319 174.620 -2.301 RESID 54 (V): CA 57.190 57.190 60.994 -3.804 RESID 54 (V): CB 34.202 34.202 32.782 1.420 RESID 54 (V): H 9.191 9.191 7.882 1.309 RESID 55 (P): HA 4.113 4.113 5.318 -1.205 RESID 55 (P): C 178.107 178.107 175.787 2.320 RESID 55 (P): CA 61.036 61.036 60.419 0.617 RESID 55 (P): CB 31.430 31.430 35.821 -4.391 RESID 56 (E): N 126.923 126.923 120.864 6.059 RESID 56 (E): HA 3.756 3.756 4.724 -0.968 RESID 56 (E): C 177.586 177.586 176.298 1.288 RESID 56 (E): CA 59.052 59.052 54.574 4.478 RESID 56 (E): CB 30.213 30.213 31.444 -1.231 RESID 56 (E): H 8.503 8.503 8.774 -0.271 RESID 57 (E): N 113.138 113.138 127.642 -14.504 RESID 57 (E): HA 4.335 4.335 4.136 0.199 RESID 57 (E): C 175.950 175.950 177.038 -1.088 RESID 57 (E): CA 57.634 57.634 58.447 -0.813 RESID 57 (E): CB 29.815 29.815 29.710 0.105 RESID 57 (E): H 8.743 8.743 9.002 -0.259 RESID 58 (F): N 116.994 116.994 123.794 -6.800 RESID 58 (F): HA 4.787 4.787 4.657 0.130 RESID 58 (F): C 174.773 174.773 174.663 0.110 RESID 58 (F): CB 38.671 38.671 40.331 -1.660 RESID 58 (F): H 8.002 8.002 7.929 0.073 RESID 59 (V): N 110.037 110.037 122.174 -12.137 RESID 59 (V): HA 5.410 5.410 4.494 0.916 RESID 59 (V): C 173.781 173.781 174.473 -0.692 RESID 59 (V): CA 57.922 57.922 60.038 -2.116 RESID 59 (V): CB 35.172 35.172 34.051 1.121 RESID 59 (V): H 7.328 7.328 8.240 -0.912 RESID 60 (S): HA 4.711 4.711 4.450 0.261 RESID 60 (S): C 174.901 174.901 174.075 0.826 RESID 60 (S): CA 55.416 55.416 59.673 -4.258 RESID 60 (S): CB 64.846 64.846 63.878 0.968 RESID 61 (Y): N 126.709 126.709 115.831 10.878 RESID 61 (Y): HA 4.574 4.574 4.681 -0.107 RESID 61 (Y): C 176.232 176.232 173.889 2.343 RESID 61 (Y): CA 59.240 59.240 57.888 1.352 RESID 61 (Y): CB 37.986 37.986 39.184 -1.198 RESID 61 (Y): H 8.560 8.560 8.194 0.366 RESID 62 (I): N 122.059 122.059 120.283 1.776 RESID 62 (I): HA 4.243 4.243 4.491 -0.248 RESID 62 (I): C 175.812 175.812 175.502 0.310 RESID 62 (I): CA 60.630 60.630 60.214 0.416 RESID 62 (I): CB 39.160 39.160 39.064 0.096 RESID 62 (I): H 8.303 8.303 7.631 0.672 N HA C CA CB H RESID 3 (F): -1.884 -0.593 1.069 0.930 -0.882 -0.508 RESID 4 (I): 6.644 -0.229 2.385 1.239 -2.188 -1.103 RESID 5 (P): 1.392 -1.456 0.808 4.009 -4.644 -0.218 RESID 6 (S): -8.838 -0.365 -1.217 0.132 2.794 0.311 RESID 7 (R): 1.978 0.899 -0.336 -0.344 2.276 -0.946 RESID 8 (A): 7.945 0.800 -2.483 0.929 2.365 2.174 RESID 9 (A): -4.446 -0.810 -0.217 -5.774 2.426 0.378 RESID 10 (P): 0.739 -0.313 3.874 0.478 -2.553 0.326 RESID 11 (K): 1.195 0.119 1.694 5.400 -1.124 0.339 RESID 12 (P): ----- -0.683 -0.925 ----- 3.316 ----- RESID 13 (P): -2.464 -0.091 0.151 -0.068 0.359 -0.090 RESID 14 (S): 3.908 -0.284 -2.664 -0.852 2.576 0.391 RESID 15 (E): 9.764 0.260 -2.572 -5.789 1.025 -0.361 RESID 16 (A): ----- -0.006 1.102 0.140 1.886 0.380 RESID 17 (E): -0.053 -0.319 -0.262 0.111 0.005 1.449 RESID 18 (N): -5.314 -0.270 0.850 0.496 1.782 -1.724 RESID 19 (D): -2.051 -0.168 0.325 1.901 -0.990 0.321 RESID 20 (N): -2.364 -0.422 -0.011 ----- -5.820 -0.641 RESID 21 (E): -3.748 -0.024 -0.057 -0.494 -0.122 -0.879 RESID 22 (L): 0.641 0.485 -4.291 -3.172 2.737 0.017 RESID 23 (R): -3.630 0.370 0.062 1.340 ----- -0.844 RESID 24 (L): -0.157 0.489 0.557 -0.206 2.576 0.774 RESID 25 (A): 4.070 0.617 -0.091 -0.995 1.644 0.706 RESID 26 (E): 1.785 -1.889 2.731 5.612 -3.890 0.010 RESID 27 (G): 5.474 ----- -0.246 1.810 ----- 0.297 RESID 28 (D): -3.598 -0.158 -1.965 2.487 3.679 -0.212 RESID 29 (I): -6.868 0.719 0.992 -5.676 -1.770 -0.071 RESID 30 (V): 4.280 0.461 0.067 -2.847 2.464 1.335 RESID 31 (F): -5.619 0.423 1.014 -1.414 1.349 0.314 RESID 32 (I): -1.215 -0.089 0.152 -1.904 -5.645 0.839 RESID 33 (S): 8.933 0.495 0.852 0.797 ----- 1.078 RESID 34 (Y): -1.868 0.566 -3.362 -1.949 3.809 -1.273 RESID 35 (K): 7.210 0.961 0.522 -0.511 ----- 0.153 RESID 36 (H): 10.005 -0.175 2.119 3.663 0.804 0.414 RESID 37 (G): -3.527 ----- -0.038 -0.191 ----- -1.281 RESID 38 (Q): -9.567 -0.688 0.525 1.596 0.674 1.278 RESID 39 (G): -11.971 ----- 2.322 2.566 ----- -0.230 RESID 40 (W): 0.299 -0.211 -0.384 1.866 0.299 -0.343 RESID 41 (L): -0.544 0.820 -2.442 -1.656 1.303 1.274 RESID 42 (V): 1.706 0.310 -3.448 -1.335 0.041 -0.053 RESID 43 (A): 9.656 1.349 -3.567 -3.703 5.875 1.181 RESID 44 (E): -1.305 1.256 -0.128 -3.152 ----- 1.304 RESID 45 (N): 0.861 0.003 0.621 -1.385 -1.248 0.065 RESID 46 (E): -0.154 -0.680 3.067 4.335 -2.317 0.702 RESID 47 (S): -11.272 -0.730 2.010 1.228 -2.729 -0.557 RESID 48 (G): 0.939 ----- 2.423 0.747 ----- -1.024 RESID 49 (S): 0.739 -0.616 0.305 1.065 -0.497 0.460 RESID 50 (K): 3.834 -0.601 -0.287 4.129 1.903 -1.400 RESID 51 (T): ----- 1.446 -0.490 -1.747 2.071 ----- RESID 52 (G): -0.017 ----- -6.431 -1.465 ----- 0.817 RESID 53 (L): 0.784 0.890 1.270 -2.153 2.473 0.676 RESID 54 (V): -4.140 0.266 -2.301 -3.804 1.420 1.309 RESID 55 (P): ----- -1.205 2.320 0.617 -4.391 ----- RESID 56 (E): 6.059 -0.968 1.288 4.478 -1.231 -0.271 RESID 57 (E): -14.504 0.199 -1.088 -0.813 0.105 -0.259 RESID 58 (F): -6.800 0.130 0.110 ----- -1.660 0.073 RESID 59 (V): -12.137 0.916 -0.692 -2.116 1.121 -0.912 RESID 60 (S): ----- 0.261 0.826 -4.258 0.968 ----- RESID 61 (Y): 10.878 -0.107 2.343 1.352 -1.198 0.366 RESID 62 (I): 1.776 -0.248 0.310 0.416 0.096 0.672 DATA CS_STAT_INFO N RMS: 5.771 ppm Count: 56 Average Difference: 0.284 +/- 5.816 ppm DATA CS_STAT_INFO HA RMS: 0.650 ppm Count: 79 Average Difference: 0.055 +/- 0.652 ppm DATA CS_STAT_INFO C RMS: 1.893 ppm Count: 61 Average Difference: 0.012 +/- 1.909 ppm DATA CS_STAT_INFO CA RMS: 2.596 ppm Count: 58 Average Difference: 0.055 +/- 2.618 ppm DATA CS_STAT_INFO CB RMS: 2.473 ppm Count: 52 Average Difference: -0.254 +/- 2.484 ppm DATA CS_STAT_INFO HN RMS: 0.826 ppm Count: 65 Average Difference: -0.151 +/- 0.818 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.410 125.410 124.507 0.903 RESID 2 (K): HA 4.118 4.118 4.520 -0.402 RESID 2 (K): C 176.439 176.439 176.169 0.270 RESID 2 (K): CA 51.573 51.573 51.117 0.456 RESID 2 (K): CB 20.200 20.200 20.661 -0.461 RESID 2 (K): H 8.079 8.079 7.841 0.238 RESID 3 (F): N 123.092 123.092 124.718 -1.626 RESID 3 (F): HA 4.421 4.421 5.234 -0.813 RESID 3 (F): C 175.856 175.856 174.846 1.010 RESID 3 (F): CA 61.665 61.665 60.495 1.170 RESID 3 (F): CB 38.611 38.611 39.765 -1.154 RESID 3 (F): H 8.251 8.251 8.724 -0.473 RESID 4 (I): N 125.149 125.149 118.175 6.974 RESID 4 (I): HA 4.215 4.215 4.695 -0.480 RESID 4 (I): C 175.190 175.190 172.903 2.287 RESID 4 (I): CA 62.779 62.779 61.435 1.344 RESID 4 (I): CB 33.532 33.532 35.630 -2.099 RESID 4 (I): H 7.775 7.775 8.895 -1.120 RESID 5 (P): N 121.258 121.258 118.878 2.380 RESID 5 (P): HA 3.759 3.759 5.189 -1.430 RESID 5 (P): C 174.455 174.455 173.307 1.148 RESID 5 (P): CA 53.340 53.340 49.786 3.554 RESID 5 (P): CB 37.870 37.870 42.359 -4.489 RESID 5 (P): H 8.238 8.238 8.651 -0.413 RESID 6 (S): N 118.930 118.930 125.907 -6.977 RESID 6 (S): HA 4.439 4.439 4.745 -0.306 RESID 6 (S): C 174.756 174.756 175.779 -1.023 RESID 6 (S): CA 55.269 55.269 54.790 0.479 RESID 6 (S): CB 31.970 31.970 29.156 2.814 RESID 6 (S): H 9.042 9.042 8.933 0.109 RESID 7 (R): N 124.908 124.908 123.756 1.152 RESID 7 (R): HA 4.998 4.998 4.071 0.927 RESID 7 (R): C 175.313 175.313 175.821 -0.508 RESID 7 (R): CA 56.469 56.469 57.413 -0.944 RESID 7 (R): CB 32.540 32.540 30.093 2.447 RESID 7 (R): H 7.601 7.601 8.429 -0.828 RESID 8 (A): N 126.210 126.210 118.189 8.021 RESID 8 (A): HA 4.990 4.990 4.227 0.763 RESID 8 (A): C 173.314 173.314 175.684 -2.370 RESID 8 (A): CA 50.770 50.770 49.663 1.107 RESID 8 (A): CB 23.215 23.215 20.887 2.328 RESID 8 (A): H 9.198 9.198 7.039 2.159 RESID 9 (A): N 117.480 117.480 121.252 -3.772 RESID 9 (A): HA 3.604 3.604 4.323 -0.719 RESID 9 (A): C 174.805 174.805 175.060 -0.255 RESID 9 (A): CA 57.825 57.825 63.041 -5.216 RESID 9 (A): CB 35.157 35.157 32.157 3.000 RESID 9 (A): H 8.571 8.571 8.165 0.406 RESID 10 (P): N 127.491 127.491 126.590 0.901 RESID 10 (P): HA 4.469 4.469 4.924 -0.455 RESID 10 (P): C 178.703 178.703 175.372 3.331 RESID 10 (P): CA 51.821 51.821 50.950 0.870 RESID 10 (P): CB 20.197 20.197 23.641 -3.444 RESID 10 (P): H 9.208 9.208 8.672 0.536 RESID 11 (K): N 127.224 127.224 125.679 1.545 RESID 11 (K): HA 4.547 4.547 4.475 0.072 RESID 11 (K): C 175.084 175.084 173.872 1.212 RESID 11 (K): CA 55.345 55.345 49.688 5.657 RESID 11 (K): CB 43.437 43.437 43.768 -0.331 RESID 11 (K): H 8.270 8.270 8.028 0.242 RESID 12 (P): HA 3.755 3.755 4.383 -0.628 RESID 12 (P): C 173.503 173.503 174.302 -0.799 RESID 12 (P): CB 42.787 42.787 39.746 3.041 RESID 13 (P): N 117.819 117.819 120.404 -2.585 RESID 13 (P): HA 4.318 4.318 4.413 -0.095 RESID 13 (P): C 175.940 175.940 175.292 0.648 RESID 13 (P): CA 54.569 54.569 53.678 0.891 RESID 13 (P): CB 41.489 41.489 41.181 0.308 RESID 13 (P): H 8.361 8.361 8.530 -0.169 RESID 14 (S): N 122.300 122.300 118.493 3.807 RESID 14 (S): HA 4.361 4.361 4.546 -0.185 RESID 14 (S): C 172.522 172.522 174.739 -2.217 RESID 14 (S): CA 56.389 56.389 57.370 -0.981 RESID 14 (S): CB 42.864 42.864 40.348 2.516 RESID 14 (S): H 8.138 8.138 7.803 0.335 RESID 15 (E): N 128.991 128.991 117.237 11.754 RESID 15 (E): HA 4.687 4.687 4.371 0.316 RESID 15 (E): C 172.941 172.941 175.562 -2.621 RESID 15 (E): CA 51.415 51.415 56.647 -5.231 RESID 15 (E): CB 30.190 30.190 29.086 1.104 RESID 15 (E): H 8.234 8.234 8.567 -0.333 RESID 16 (A): HA 4.301 4.301 4.306 -0.005 RESID 16 (A): C 177.175 177.175 176.056 1.119 RESID 16 (A): CA 62.599 62.599 62.432 0.167 RESID 16 (A): CB 34.485 34.485 32.656 1.829 RESID 16 (A): H 8.263 8.263 7.790 0.473 RESID 17 (E): N 119.882 119.882 119.763 0.119 RESID 17 (E): HA 4.379 4.379 4.735 -0.356 RESID 17 (E): C 175.065 175.065 175.284 -0.219 RESID 17 (E): CA 55.581 55.581 55.308 0.273 RESID 17 (E): CB 31.777 31.777 32.068 -0.291 RESID 17 (E): H 8.952 8.952 7.528 1.424 RESID 18 (N): N 114.565 114.565 119.992 -5.427 RESID 18 (N): HA 4.870 4.870 5.141 -0.271 RESID 18 (N): C 175.256 175.256 174.358 0.898 RESID 18 (N): CA 51.950 51.950 51.568 0.382 RESID 18 (N): CB 43.446 43.446 41.554 1.892 RESID 18 (N): H 7.177 7.177 9.100 -1.923 RESID 19 (D): N 120.622 120.622 122.470 -1.848 RESID 19 (D): HA 4.512 4.512 4.834 -0.322 RESID 19 (D): C 175.848 175.848 175.793 0.055 RESID 19 (D): CA 56.450 56.450 54.666 1.784 RESID 19 (D): CB 40.659 40.659 41.585 -0.926 RESID 19 (D): H 8.753 8.753 8.434 0.319 RESID 20 (N): N 115.197 115.197 119.128 -3.931 RESID 20 (N): HA 4.765 4.765 5.125 -0.359 RESID 20 (N): C 174.017 174.017 173.633 0.384 RESID 20 (N): CB 37.418 37.418 43.145 -5.727 RESID 20 (N): H 8.124 8.124 9.160 -1.036 RESID 21 (E): N 119.591 119.591 122.726 -3.135 RESID 21 (E): HA 4.849 4.849 4.667 0.182 RESID 21 (E): C 174.638 174.638 174.688 -0.050 RESID 21 (E): CA 54.545 54.545 54.927 -0.382 RESID 21 (E): CB 31.708 31.708 31.578 0.130 RESID 21 (E): H 7.453 7.453 8.355 -0.902 RESID 22 (L): N 126.694 126.694 126.499 0.195 RESID 22 (L): HA 4.355 4.355 3.848 0.507 RESID 22 (L): C 173.258 173.258 177.995 -4.737 RESID 22 (L): CA 53.448 53.448 56.565 -3.117 RESID 22 (L): CB 44.350 44.350 41.582 2.768 RESID 22 (L): H 8.765 8.765 8.805 -0.040 RESID 23 (R): N 123.640 123.640 127.513 -3.873 RESID 23 (R): HA 4.176 4.176 3.848 0.328 RESID 23 (R): C 176.038 176.038 176.188 -0.150 RESID 23 (R): CA 57.119 57.119 55.810 1.309 RESID 23 (R): H 8.023 8.023 8.955 -0.932 RESID 24 (L): N 122.047 122.047 123.568 -1.521 RESID 24 (L): HA 4.926 4.926 4.351 0.575 RESID 24 (L): C 176.320 176.320 175.403 0.917 RESID 24 (L): CA 53.589 53.589 56.029 -2.440 RESID 24 (L): CB 45.841 45.841 42.717 3.124 RESID 24 (L): H 8.686 8.686 7.987 0.699 RESID 25 (A): N 127.826 127.826 124.075 3.751 RESID 25 (A): HA 5.050 5.050 4.777 0.273 RESID 25 (A): C 176.497 176.497 176.256 0.241 RESID 25 (A): CA 49.736 49.736 50.960 -1.224 RESID 25 (A): CB 20.767 20.767 19.673 1.094 RESID 25 (A): H 8.747 8.747 8.092 0.655 RESID 26 (E): N 121.396 121.396 120.041 1.355 RESID 26 (E): HA 3.191 3.191 4.858 -1.667 RESID 26 (E): C 177.095 177.095 174.416 2.679 RESID 26 (E): CA 58.455 58.455 52.902 5.553 RESID 26 (E): CB 29.440 29.440 32.698 -3.258 RESID 26 (E): H 8.756 8.756 8.760 -0.004 RESID 27 (G): N 115.237 115.237 108.219 7.018 RESID 27 (G): C 174.571 174.571 174.801 -0.230 RESID 27 (G): CA 44.776 44.776 42.813 1.963 RESID 27 (G): H 8.878 8.878 8.566 0.312 RESID 28 (D): N 122.805 122.805 126.450 -3.645 RESID 28 (D): HA 4.482 4.482 4.635 -0.153 RESID 28 (D): C 174.781 174.781 176.776 -1.995 RESID 28 (D): CA 55.493 55.493 53.061 2.432 RESID 28 (D): CB 41.734 41.734 37.975 3.759 RESID 28 (D): H 8.655 8.655 8.875 -0.220 RESID 29 (I): N 120.912 120.912 127.707 -6.795 RESID 29 (I): HA 4.909 4.909 4.217 0.692 RESID 29 (I): C 176.392 176.392 175.453 0.939 RESID 29 (I): CA 58.935 58.935 64.375 -5.440 RESID 29 (I): CB 37.610 37.610 39.351 -1.741 RESID 29 (I): H 8.484 8.484 8.540 -0.056 RESID 30 (V): N 118.766 118.766 114.521 4.245 RESID 30 (V): HA 4.844 4.844 4.389 0.455 RESID 30 (V): C 173.455 173.455 173.409 0.046 RESID 30 (V): CA 58.135 58.135 60.955 -2.820 RESID 30 (V): CB 35.470 35.470 32.944 2.526 RESID 30 (V): H 8.840 8.840 7.454 1.386 RESID 31 (F): N 118.993 118.993 124.567 -5.574 RESID 31 (F): HA 4.966 4.966 4.581 0.385 RESID 31 (F): C 175.600 175.600 174.607 0.993 RESID 31 (F): CA 56.697 56.697 58.100 -1.403 RESID 31 (F): CB 41.170 41.170 39.838 1.332 RESID 31 (F): H 8.961 8.961 8.658 0.303 RESID 32 (I): N 124.714 124.714 126.171 -1.457 RESID 32 (I): HA 4.370 4.370 4.487 -0.117 RESID 32 (I): C 175.776 175.776 175.677 0.099 RESID 32 (I): CA 58.549 58.549 60.444 -1.895 RESID 32 (I): CB 36.035 36.035 41.711 -5.676 RESID 32 (I): H 9.043 9.043 8.262 0.781 RESID 33 (S): N 124.251 124.251 115.103 9.148 RESID 33 (S): HA 4.630 4.630 4.145 0.485 RESID 33 (S): C 175.353 175.353 174.485 0.868 RESID 33 (S): CA 59.396 59.396 58.477 0.919 RESID 33 (S): H 9.128 9.128 8.035 1.093 RESID 34 (Y): N 114.956 114.956 115.429 -0.473 RESID 34 (Y): HA 4.848 4.848 4.237 0.611 RESID 34 (Y): C 172.582 172.582 175.975 -3.393 RESID 34 (Y): CA 57.122 57.122 59.362 -2.240 RESID 34 (Y): CB 40.260 40.260 36.894 3.366 RESID 34 (Y): H 7.457 7.457 8.805 -1.348 RESID 35 (K): N 122.237 122.237 113.864 8.373 RESID 35 (K): HA 4.599 4.599 3.738 0.861 RESID 35 (K): C 175.174 175.174 175.029 0.145 RESID 35 (K): CA 55.747 55.747 56.297 -0.550 RESID 35 (K): H 8.697 8.697 8.488 0.209 RESID 36 (H): N 127.413 127.413 117.337 10.076 RESID 36 (H): HA 4.652 4.652 4.830 -0.178 RESID 36 (H): C 175.918 175.918 173.761 2.157 RESID 36 (H): CA 58.334 58.334 54.686 3.648 RESID 36 (H): CB 32.782 32.782 32.057 0.725 RESID 36 (H): H 8.122 8.122 7.736 0.386 RESID 37 (G): N 105.500 105.500 108.811 -3.311 RESID 37 (G): C 174.073 174.073 174.105 -0.032 RESID 37 (G): CA 43.784 43.784 44.028 -0.244 RESID 37 (G): H 8.000 8.000 9.326 -1.326 RESID 38 (Q): N 114.228 114.228 123.852 -9.624 RESID 38 (Q): HA 4.091 4.091 4.634 -0.543 RESID 38 (Q): C 175.546 175.546 174.822 0.724 RESID 38 (Q): CA 56.938 56.938 56.292 0.646 RESID 38 (Q): CB 27.560 27.560 27.563 -0.003 RESID 38 (Q): H 9.025 9.025 7.785 1.240 RESID 39 (G): N 104.000 104.000 115.815 -11.815 RESID 39 (G): C 174.892 174.892 172.606 2.286 RESID 39 (G): CA 45.610 45.610 42.897 2.713 RESID 39 (G): H 8.664 8.664 8.886 -0.222 RESID 40 (W): N 120.355 120.355 119.550 0.805 RESID 40 (W): HA 5.251 5.251 5.462 -0.211 RESID 40 (W): C 175.702 175.702 176.353 -0.651 RESID 40 (W): CA 56.599 56.599 54.559 2.040 RESID 40 (W): CB 33.358 33.358 32.926 0.432 RESID 40 (W): H 7.938 7.938 8.291 -0.353 RESID 41 (L): N 121.736 121.736 123.026 -1.290 RESID 41 (L): HA 4.967 4.967 3.941 1.026 RESID 41 (L): C 174.893 174.893 177.366 -2.473 RESID 41 (L): CA 52.939 52.939 54.706 -1.767 RESID 41 (L): CB 44.656 44.656 42.308 2.348 RESID 41 (L): H 9.626 9.626 8.679 0.947 RESID 42 (V): N 120.248 120.248 117.838 2.410 RESID 42 (V): HA 4.108 4.108 3.629 0.479 RESID 42 (V): C 173.905 173.905 177.389 -3.484 RESID 42 (V): CA 63.299 63.299 64.172 -0.873 RESID 42 (V): CB 31.762 31.762 31.858 -0.096 RESID 42 (V): H 8.593 8.593 8.525 0.068 RESID 43 (A): N 130.238 130.238 120.503 9.735 RESID 43 (A): HA 5.489 5.489 4.196 1.293 RESID 43 (A): C 174.736 174.736 177.987 -3.251 RESID 43 (A): CA 49.698 49.698 53.089 -3.391 RESID 43 (A): CB 25.126 25.126 19.264 5.862 RESID 43 (A): H 9.080 9.080 7.903 1.177 RESID 44 (E): N 118.066 118.066 120.674 -2.608 RESID 44 (E): HA 5.370 5.370 4.175 1.195 RESID 44 (E): C 176.343 176.343 176.317 0.026 RESID 44 (E): CA 53.914 53.914 57.023 -3.109 RESID 44 (E): H 9.055 9.055 8.257 0.798 RESID 45 (N): N 118.721 118.721 117.264 1.457 RESID 45 (N): HA 4.820 4.820 4.801 0.019 RESID 45 (N): C 175.581 175.581 174.618 0.963 RESID 45 (N): CA 52.001 52.001 53.831 -1.830 RESID 45 (N): CB 37.767 37.767 39.755 -1.988 RESID 45 (N): H 8.342 8.342 8.223 0.119 RESID 46 (E): N 120.491 120.491 122.156 -1.665 RESID 46 (E): HA 3.950 3.950 4.600 -0.650 RESID 46 (E): C 177.658 177.658 174.561 3.097 RESID 46 (E): CA 60.138 60.138 55.699 4.439 RESID 46 (E): CB 29.508 29.508 32.200 -2.692 RESID 46 (E): H 8.521 8.521 8.055 0.466 RESID 47 (S): N 109.172 109.172 120.556 -11.384 RESID 47 (S): HA 4.376 4.376 5.041 -0.665 RESID 47 (S): C 175.760 175.760 173.693 2.067 RESID 47 (S): CA 58.349 58.349 57.263 1.086 RESID 47 (S): CB 63.906 63.906 66.622 -2.716 RESID 47 (S): H 8.029 8.029 8.574 -0.545 RESID 48 (G): N 112.365 112.365 111.044 1.321 RESID 48 (G): C 174.289 174.289 171.767 2.522 RESID 48 (G): CA 45.946 45.946 45.300 0.646 RESID 48 (G): H 8.002 8.002 9.040 -1.038 RESID 49 (S): N 116.280 116.280 115.277 1.003 RESID 49 (S): HA 4.387 4.387 4.921 -0.534 RESID 49 (S): C 174.474 174.474 174.036 0.438 RESID 49 (S): CA 58.778 58.778 57.815 0.963 RESID 49 (S): CB 64.138 64.138 64.957 -0.819 RESID 49 (S): H 8.529 8.529 8.154 0.375 RESID 50 (K): N 122.336 122.336 118.301 4.035 RESID 50 (K): HA 4.677 4.677 5.304 -0.627 RESID 50 (K): C 173.788 173.788 174.151 -0.363 RESID 50 (K): CA 55.921 55.921 52.446 3.475 RESID 50 (K): CB 36.662 36.662 35.553 1.109 RESID 50 (K): H 7.879 7.879 9.238 -1.359 RESID 51 (T): HA 5.465 5.465 3.996 1.469 RESID 51 (T): C 173.478 173.478 173.898 -0.420 RESID 51 (T): CA 59.703 59.703 61.605 -1.902 RESID 51 (T): CB 71.505 71.505 69.554 1.951 RESID 52 (G): N 110.609 110.609 110.531 0.078 RESID 52 (G): C 170.386 170.386 176.639 -6.253 RESID 52 (G): CA 45.377 45.377 46.601 -1.224 RESID 52 (G): H 9.039 9.039 8.205 0.834 RESID 53 (L): N 120.239 120.239 118.937 1.302 RESID 53 (L): HA 5.199 5.199 4.306 0.893 RESID 53 (L): C 177.929 177.929 177.282 0.647 RESID 53 (L): CA 54.618 54.618 56.128 -1.510 RESID 53 (L): CB 44.044 44.044 41.741 2.303 RESID 53 (L): H 9.169 9.169 8.426 0.743 RESID 54 (V): N 111.925 111.925 115.823 -3.898 RESID 54 (V): HA 4.840 4.840 4.421 0.419 RESID 54 (V): C 172.319 172.319 174.282 -1.963 RESID 54 (V): CA 57.190 57.190 60.923 -3.733 RESID 54 (V): CB 34.202 34.202 33.456 0.746 RESID 54 (V): H 9.191 9.191 7.769 1.422 RESID 55 (P): HA 4.113 4.113 5.447 -1.334 RESID 55 (P): C 178.107 178.107 176.166 1.941 RESID 55 (P): CA 61.036 61.036 60.039 0.997 RESID 55 (P): CB 31.430 31.430 35.181 -3.751 RESID 56 (E): N 126.923 126.923 120.695 6.228 RESID 56 (E): HA 3.756 3.756 4.587 -0.831 RESID 56 (E): C 177.586 177.586 176.083 1.503 RESID 56 (E): CA 59.052 59.052 55.026 4.026 RESID 56 (E): CB 30.213 30.213 31.538 -1.325 RESID 56 (E): H 8.503 8.503 8.701 -0.198 RESID 57 (E): N 113.138 113.138 127.992 -14.854 RESID 57 (E): HA 4.335 4.335 4.280 0.055 RESID 57 (E): C 175.950 175.950 177.106 -1.156 RESID 57 (E): CA 57.634 57.634 58.309 -0.675 RESID 57 (E): CB 29.815 29.815 29.152 0.663 RESID 57 (E): H 8.743 8.743 8.922 -0.179 RESID 58 (F): N 116.994 116.994 123.598 -6.604 RESID 58 (F): HA 4.787 4.787 4.651 0.136 RESID 58 (F): C 174.773 174.773 175.332 -0.559 RESID 58 (F): CB 38.671 38.671 40.191 -1.520 RESID 58 (F): H 8.002 8.002 8.052 -0.050 RESID 59 (V): N 110.037 110.037 123.351 -13.314 RESID 59 (V): HA 5.410 5.410 4.389 1.021 RESID 59 (V): C 173.781 173.781 174.493 -0.712 RESID 59 (V): CA 57.922 57.922 60.093 -2.171 RESID 59 (V): CB 35.172 35.172 31.563 3.609 RESID 59 (V): H 7.328 7.328 8.286 -0.958 RESID 60 (S): HA 4.711 4.711 4.410 0.301 RESID 60 (S): C 174.901 174.901 174.284 0.617 RESID 60 (S): CA 55.416 55.416 59.581 -4.165 RESID 60 (S): CB 64.846 64.846 63.777 1.069 RESID 61 (Y): N 126.709 126.709 116.431 10.278 RESID 61 (Y): HA 4.574 4.574 4.620 -0.046 RESID 61 (Y): C 176.232 176.232 174.161 2.071 RESID 61 (Y): CA 59.240 59.240 58.028 1.212 RESID 61 (Y): CB 37.986 37.986 38.714 -0.728 RESID 61 (Y): H 8.560 8.560 8.101 0.459 RESID 62 (I): N 122.059 122.059 120.234 1.825 RESID 62 (I): HA 4.243 4.243 4.444 -0.201 RESID 62 (I): C 175.812 175.812 175.647 0.165 RESID 62 (I): CA 60.630 60.630 60.917 -0.287 RESID 62 (I): CB 39.160 39.160 39.174 -0.014 RESID 62 (I): H 8.303 8.303 7.666 0.637 N HA C CA CB H RESID 3 (F): -1.626 -0.813 1.010 1.170 -1.154 -0.473 RESID 4 (I): 6.974 -0.480 2.287 1.344 -2.099 -1.120 RESID 5 (P): 2.380 -1.430 1.148 3.554 -4.489 -0.413 RESID 6 (S): -6.977 -0.306 -1.023 0.479 2.814 0.109 RESID 7 (R): 1.152 0.927 -0.508 -0.944 2.447 -0.828 RESID 8 (A): 8.021 0.763 -2.370 1.107 2.328 2.159 RESID 9 (A): -3.772 -0.719 -0.255 -5.216 3.000 0.406 RESID 10 (P): 0.901 -0.455 3.331 0.870 -3.444 0.536 RESID 11 (K): 1.545 0.072 1.212 5.657 -0.331 0.242 RESID 12 (P): ----- -0.628 -0.799 ----- 3.041 ----- RESID 13 (P): -2.585 -0.095 0.648 0.891 0.308 -0.169 RESID 14 (S): 3.807 -0.185 -2.217 -0.981 2.516 0.335 RESID 15 (E): 11.754 0.316 -2.621 -5.231 1.104 -0.333 RESID 16 (A): ----- -0.005 1.119 0.167 1.829 0.473 RESID 17 (E): 0.119 -0.356 -0.219 0.273 -0.291 1.424 RESID 18 (N): -5.427 -0.271 0.898 0.382 1.892 -1.923 RESID 19 (D): -1.848 -0.322 0.055 1.784 -0.926 0.319 RESID 20 (N): -3.931 -0.359 0.384 ----- -5.727 -1.036 RESID 21 (E): -3.135 0.182 -0.050 -0.382 0.130 -0.902 RESID 22 (L): 0.195 0.507 -4.737 -3.117 2.768 -0.040 RESID 23 (R): -3.873 0.328 -0.150 1.309 ----- -0.932 RESID 24 (L): -1.521 0.575 0.917 -2.440 3.124 0.699 RESID 25 (A): 3.751 0.273 0.241 -1.224 1.094 0.655 RESID 26 (E): 1.355 -1.667 2.679 5.553 -3.258 -0.004 RESID 27 (G): 7.018 ----- -0.230 1.963 ----- 0.312 RESID 28 (D): -3.645 -0.153 -1.995 2.432 3.759 -0.220 RESID 29 (I): -6.795 0.692 0.939 -5.440 -1.741 -0.056 RESID 30 (V): 4.245 0.455 0.046 -2.820 2.526 1.386 RESID 31 (F): -5.574 0.385 0.993 -1.403 1.332 0.303 RESID 32 (I): -1.457 -0.117 0.099 -1.895 -5.676 0.781 RESID 33 (S): 9.148 0.485 0.868 0.919 ----- 1.093 RESID 34 (Y): -0.473 0.611 -3.393 -2.240 3.366 -1.348 RESID 35 (K): 8.373 0.861 0.145 -0.550 ----- 0.209 RESID 36 (H): 10.076 -0.178 2.157 3.648 0.725 0.386 RESID 37 (G): -3.311 ----- -0.032 -0.244 ----- -1.326 RESID 38 (Q): -9.624 -0.543 0.724 0.646 -0.003 1.240 RESID 39 (G): -11.815 ----- 2.286 2.713 ----- -0.222 RESID 40 (W): 0.805 -0.211 -0.651 2.040 0.432 -0.353 RESID 41 (L): -1.290 1.026 -2.473 -1.767 2.348 0.947 RESID 42 (V): 2.410 0.479 -3.484 -0.873 -0.096 0.068 RESID 43 (A): 9.735 1.293 -3.251 -3.391 5.862 1.177 RESID 44 (E): -2.608 1.195 0.026 -3.109 ----- 0.798 RESID 45 (N): 1.457 0.019 0.963 -1.830 -1.988 0.119 RESID 46 (E): -1.665 -0.650 3.097 4.439 -2.692 0.466 RESID 47 (S): -11.384 -0.665 2.067 1.086 -2.716 -0.545 RESID 48 (G): 1.321 ----- 2.522 0.646 ----- -1.038 RESID 49 (S): 1.003 -0.534 0.438 0.963 -0.819 0.375 RESID 50 (K): 4.035 -0.627 -0.363 3.475 1.109 -1.359 RESID 51 (T): ----- 1.469 -0.420 -1.902 1.951 ----- RESID 52 (G): 0.078 ----- -6.253 -1.224 ----- 0.834 RESID 53 (L): 1.302 0.893 0.647 -1.510 2.303 0.743 RESID 54 (V): -3.898 0.419 -1.963 -3.733 0.746 1.422 RESID 55 (P): ----- -1.334 1.941 0.997 -3.751 ----- RESID 56 (E): 6.228 -0.831 1.503 4.026 -1.325 -0.198 RESID 57 (E): -14.854 0.055 -1.156 -0.675 0.663 -0.179 RESID 58 (F): -6.604 0.136 -0.559 ----- -1.520 -0.050 RESID 59 (V): -13.314 1.021 -0.712 -2.171 3.609 -0.958 RESID 60 (S): ----- 0.301 0.617 -4.165 1.069 ----- RESID 61 (Y): 10.278 -0.046 2.071 1.212 -0.728 0.459 RESID 62 (I): 1.825 -0.201 0.165 -0.287 -0.014 0.637 DATA CS_STAT_INFO N RMS: 5.929 ppm Count: 56 Average Difference: 0.193 +/- 5.979 ppm DATA CS_STAT_INFO HA RMS: 0.652 ppm Count: 79 Average Difference: 0.054 +/- 0.654 ppm DATA CS_STAT_INFO C RMS: 1.849 ppm Count: 61 Average Difference: 0.022 +/- 1.864 ppm DATA CS_STAT_INFO CA RMS: 2.527 ppm Count: 58 Average Difference: 0.079 +/- 2.548 ppm DATA CS_STAT_INFO CB RMS: 2.504 ppm Count: 52 Average Difference: -0.287 +/- 2.512 ppm DATA CS_STAT_INFO HN RMS: 0.824 ppm Count: 65 Average Difference: -0.120 +/- 0.822 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.410 125.410 123.589 1.821 RESID 2 (K): HA 4.118 4.118 4.597 -0.479 RESID 2 (K): C 176.439 176.439 175.989 0.450 RESID 2 (K): CA 51.573 51.573 51.098 0.475 RESID 2 (K): CB 20.200 20.200 20.971 -0.771 RESID 2 (K): H 8.079 8.079 7.718 0.361 RESID 3 (F): N 123.092 123.092 124.469 -1.377 RESID 3 (F): HA 4.421 4.421 5.214 -0.793 RESID 3 (F): C 175.856 175.856 174.830 1.026 RESID 3 (F): CA 61.665 61.665 60.619 1.046 RESID 3 (F): CB 38.611 38.611 39.716 -1.105 RESID 3 (F): H 8.251 8.251 8.728 -0.477 RESID 4 (I): N 125.149 125.149 118.658 6.491 RESID 4 (I): HA 4.215 4.215 4.626 -0.411 RESID 4 (I): C 175.190 175.190 172.825 2.365 RESID 4 (I): CA 62.779 62.779 61.472 1.307 RESID 4 (I): CB 33.532 33.532 35.718 -2.186 RESID 4 (I): H 7.775 7.775 8.848 -1.073 RESID 5 (P): N 121.258 121.258 119.412 1.846 RESID 5 (P): HA 3.759 3.759 4.966 -1.207 RESID 5 (P): C 174.455 174.455 173.433 1.022 RESID 5 (P): CA 53.340 53.340 50.325 3.015 RESID 5 (P): CB 37.870 37.870 42.970 -5.100 RESID 5 (P): H 8.238 8.238 8.554 -0.316 RESID 6 (S): N 118.930 118.930 126.572 -7.642 RESID 6 (S): HA 4.439 4.439 4.743 -0.304 RESID 6 (S): C 174.756 174.756 175.894 -1.138 RESID 6 (S): CA 55.269 55.269 54.876 0.393 RESID 6 (S): CB 31.970 31.970 28.538 3.432 RESID 6 (S): H 9.042 9.042 8.833 0.209 RESID 7 (R): N 124.908 124.908 124.119 0.789 RESID 7 (R): HA 4.998 4.998 3.946 1.052 RESID 7 (R): C 175.313 175.313 175.813 -0.500 RESID 7 (R): CA 56.469 56.469 57.864 -1.395 RESID 7 (R): CB 32.540 32.540 29.957 2.583 RESID 7 (R): H 7.601 7.601 8.392 -0.791 RESID 8 (A): N 126.210 126.210 117.773 8.437 RESID 8 (A): HA 4.990 4.990 4.216 0.774 RESID 8 (A): C 173.314 173.314 175.682 -2.368 RESID 8 (A): CA 50.770 50.770 49.595 1.175 RESID 8 (A): CB 23.215 23.215 21.167 2.048 RESID 8 (A): H 9.198 9.198 7.099 2.099 RESID 9 (A): N 117.480 117.480 120.649 -3.169 RESID 9 (A): HA 3.604 3.604 4.432 -0.828 RESID 9 (A): C 174.805 174.805 174.753 0.052 RESID 9 (A): CA 57.825 57.825 62.681 -4.856 RESID 9 (A): CB 35.157 35.157 32.238 2.919 RESID 9 (A): H 8.571 8.571 8.189 0.382 RESID 10 (P): N 127.491 127.491 125.906 1.585 RESID 10 (P): HA 4.469 4.469 4.916 -0.447 RESID 10 (P): C 178.703 178.703 175.104 3.599 RESID 10 (P): CA 51.821 51.821 51.540 0.281 RESID 10 (P): CB 20.197 20.197 23.422 -3.225 RESID 10 (P): H 9.208 9.208 8.784 0.424 RESID 11 (K): N 127.224 127.224 125.763 1.461 RESID 11 (K): HA 4.547 4.547 4.466 0.081 RESID 11 (K): C 175.084 175.084 173.702 1.382 RESID 11 (K): CA 55.345 55.345 49.683 5.662 RESID 11 (K): CB 43.437 43.437 44.195 -0.758 RESID 11 (K): H 8.270 8.270 7.840 0.430 RESID 12 (P): HA 3.755 3.755 4.384 -0.629 RESID 12 (P): C 173.503 173.503 174.532 -1.029 RESID 12 (P): CB 42.787 42.787 39.366 3.421 RESID 13 (P): N 117.819 117.819 121.870 -4.051 RESID 13 (P): HA 4.318 4.318 4.405 -0.087 RESID 13 (P): C 175.940 175.940 176.199 -0.259 RESID 13 (P): CA 54.569 54.569 53.925 0.644 RESID 13 (P): CB 41.489 41.489 41.918 -0.429 RESID 13 (P): H 8.361 8.361 9.359 -0.998 RESID 14 (S): N 122.300 122.300 119.519 2.781 RESID 14 (S): HA 4.361 4.361 4.658 -0.297 RESID 14 (S): C 172.522 172.522 175.042 -2.520 RESID 14 (S): CA 56.389 56.389 57.218 -0.829 RESID 14 (S): CB 42.864 42.864 40.983 1.881 RESID 14 (S): H 8.138 8.138 7.615 0.523 RESID 15 (E): N 128.991 128.991 119.310 9.681 RESID 15 (E): HA 4.687 4.687 4.418 0.269 RESID 15 (E): C 172.941 172.941 175.428 -2.487 RESID 15 (E): CA 51.415 51.415 57.265 -5.850 RESID 15 (E): CB 30.190 30.190 29.257 0.933 RESID 15 (E): H 8.234 8.234 8.578 -0.344 RESID 16 (A): HA 4.301 4.301 4.334 -0.033 RESID 16 (A): C 177.175 177.175 176.051 1.124 RESID 16 (A): CA 62.599 62.599 62.565 0.034 RESID 16 (A): CB 34.485 34.485 32.449 2.037 RESID 16 (A): H 8.263 8.263 7.868 0.395 RESID 17 (E): N 119.882 119.882 119.639 0.243 RESID 17 (E): HA 4.379 4.379 4.736 -0.357 RESID 17 (E): C 175.065 175.065 175.227 -0.162 RESID 17 (E): CA 55.581 55.581 55.494 0.087 RESID 17 (E): CB 31.777 31.777 32.143 -0.366 RESID 17 (E): H 8.952 8.952 7.544 1.408 RESID 18 (N): N 114.565 114.565 119.429 -4.864 RESID 18 (N): HA 4.870 4.870 5.128 -0.258 RESID 18 (N): C 175.256 175.256 174.358 0.898 RESID 18 (N): CA 51.950 51.950 51.470 0.480 RESID 18 (N): CB 43.446 43.446 41.847 1.599 RESID 18 (N): H 7.177 7.177 9.026 -1.849 RESID 19 (D): N 120.622 120.622 121.549 -0.927 RESID 19 (D): HA 4.512 4.512 5.023 -0.511 RESID 19 (D): C 175.848 175.848 175.791 0.057 RESID 19 (D): CA 56.450 56.450 53.819 2.631 RESID 19 (D): CB 40.659 40.659 41.828 -1.169 RESID 19 (D): H 8.753 8.753 8.438 0.315 RESID 20 (N): N 115.197 115.197 118.154 -2.957 RESID 20 (N): HA 4.765 4.765 5.148 -0.383 RESID 20 (N): C 174.017 174.017 173.438 0.579 RESID 20 (N): CB 37.418 37.418 43.335 -5.917 RESID 20 (N): H 8.124 8.124 8.996 -0.872 RESID 21 (E): N 119.591 119.591 123.904 -4.313 RESID 21 (E): HA 4.849 4.849 4.777 0.072 RESID 21 (E): C 174.638 174.638 174.634 0.004 RESID 21 (E): CA 54.545 54.545 55.388 -0.843 RESID 21 (E): CB 31.708 31.708 32.020 -0.312 RESID 21 (E): H 7.453 7.453 8.771 -1.318 RESID 22 (L): N 126.694 126.694 126.662 0.032 RESID 22 (L): HA 4.355 4.355 3.898 0.457 RESID 22 (L): C 173.258 173.258 178.050 -4.792 RESID 22 (L): CA 53.448 53.448 56.490 -3.042 RESID 22 (L): CB 44.350 44.350 41.586 2.764 RESID 22 (L): H 8.765 8.765 8.839 -0.074 RESID 23 (R): N 123.640 123.640 127.952 -4.312 RESID 23 (R): HA 4.176 4.176 3.841 0.335 RESID 23 (R): C 176.038 176.038 175.713 0.325 RESID 23 (R): CA 57.119 57.119 55.743 1.376 RESID 23 (R): H 8.023 8.023 8.954 -0.931 RESID 24 (L): N 122.047 122.047 122.714 -0.667 RESID 24 (L): HA 4.926 4.926 4.443 0.483 RESID 24 (L): C 176.320 176.320 176.141 0.179 RESID 24 (L): CA 53.589 53.589 55.116 -1.527 RESID 24 (L): CB 45.841 45.841 42.955 2.886 RESID 24 (L): H 8.686 8.686 8.132 0.554 RESID 25 (A): N 127.826 127.826 123.182 4.644 RESID 25 (A): HA 5.050 5.050 4.679 0.371 RESID 25 (A): C 176.497 176.497 176.800 -0.303 RESID 25 (A): CA 49.736 49.736 50.635 -0.899 RESID 25 (A): CB 20.767 20.767 19.724 1.043 RESID 25 (A): H 8.747 8.747 8.238 0.509 RESID 26 (E): N 121.396 121.396 117.144 4.252 RESID 26 (E): HA 3.191 3.191 4.938 -1.747 RESID 26 (E): C 177.095 177.095 174.275 2.820 RESID 26 (E): CA 58.455 58.455 53.432 5.023 RESID 26 (E): CB 29.440 29.440 33.582 -4.142 RESID 26 (E): H 8.756 8.756 8.781 -0.025 RESID 27 (G): N 115.237 115.237 108.847 6.390 RESID 27 (G): C 174.571 174.571 174.826 -0.255 RESID 27 (G): CA 44.776 44.776 42.739 2.037 RESID 27 (G): H 8.878 8.878 8.485 0.393 RESID 28 (D): N 122.805 122.805 125.684 -2.879 RESID 28 (D): HA 4.482 4.482 4.674 -0.192 RESID 28 (D): C 174.781 174.781 176.828 -2.047 RESID 28 (D): CA 55.493 55.493 52.688 2.805 RESID 28 (D): CB 41.734 41.734 37.769 3.966 RESID 28 (D): H 8.655 8.655 8.882 -0.227 RESID 29 (I): N 120.912 120.912 129.433 -8.521 RESID 29 (I): HA 4.909 4.909 4.070 0.839 RESID 29 (I): C 176.392 176.392 174.840 1.552 RESID 29 (I): CA 58.935 58.935 65.424 -6.489 RESID 29 (I): CB 37.610 37.610 38.980 -1.370 RESID 29 (I): H 8.484 8.484 8.718 -0.234 RESID 30 (V): N 118.766 118.766 113.815 4.951 RESID 30 (V): HA 4.844 4.844 4.384 0.460 RESID 30 (V): C 173.455 173.455 173.412 0.043 RESID 30 (V): CA 58.135 58.135 60.810 -2.675 RESID 30 (V): CB 35.470 35.470 32.941 2.529 RESID 30 (V): H 8.840 8.840 7.349 1.491 RESID 31 (F): N 118.993 118.993 123.367 -4.374 RESID 31 (F): HA 4.966 4.966 4.637 0.329 RESID 31 (F): C 175.600 175.600 174.587 1.013 RESID 31 (F): CA 56.697 56.697 58.072 -1.375 RESID 31 (F): CB 41.170 41.170 39.892 1.278 RESID 31 (F): H 8.961 8.961 8.836 0.124 RESID 32 (I): N 124.714 124.714 126.348 -1.634 RESID 32 (I): HA 4.370 4.370 4.490 -0.120 RESID 32 (I): C 175.776 175.776 175.709 0.067 RESID 32 (I): CA 58.549 58.549 60.489 -1.940 RESID 32 (I): CB 36.035 36.035 41.644 -5.609 RESID 32 (I): H 9.043 9.043 8.270 0.773 RESID 33 (S): N 124.251 124.251 115.496 8.755 RESID 33 (S): HA 4.630 4.630 4.141 0.489 RESID 33 (S): C 175.353 175.353 174.513 0.840 RESID 33 (S): CA 59.396 59.396 58.575 0.821 RESID 33 (S): H 9.128 9.128 8.092 1.036 RESID 34 (Y): N 114.956 114.956 116.811 -1.855 RESID 34 (Y): HA 4.848 4.848 4.280 0.568 RESID 34 (Y): C 172.582 172.582 175.897 -3.315 RESID 34 (Y): CA 57.122 57.122 59.146 -2.024 RESID 34 (Y): CB 40.260 40.260 36.618 3.642 RESID 34 (Y): H 7.457 7.457 8.733 -1.276 RESID 35 (K): N 122.237 122.237 115.351 6.886 RESID 35 (K): HA 4.599 4.599 3.648 0.951 RESID 35 (K): C 175.174 175.174 174.642 0.532 RESID 35 (K): CA 55.747 55.747 56.237 -0.490 RESID 35 (K): H 8.697 8.697 8.541 0.156 RESID 36 (H): N 127.413 127.413 117.301 10.112 RESID 36 (H): HA 4.652 4.652 4.827 -0.175 RESID 36 (H): C 175.918 175.918 173.797 2.121 RESID 36 (H): CA 58.334 58.334 54.623 3.711 RESID 36 (H): CB 32.782 32.782 31.978 0.804 RESID 36 (H): H 8.122 8.122 7.705 0.417 RESID 37 (G): N 105.500 105.500 109.077 -3.577 RESID 37 (G): C 174.073 174.073 174.125 -0.052 RESID 37 (G): CA 43.784 43.784 44.015 -0.231 RESID 37 (G): H 8.000 8.000 9.226 -1.226 RESID 38 (Q): N 114.228 114.228 123.878 -9.650 RESID 38 (Q): HA 4.091 4.091 4.712 -0.621 RESID 38 (Q): C 175.546 175.546 174.691 0.855 RESID 38 (Q): CA 56.938 56.938 55.922 1.016 RESID 38 (Q): CB 27.560 27.560 27.302 0.258 RESID 38 (Q): H 9.025 9.025 7.880 1.145 RESID 39 (G): N 104.000 104.000 116.007 -12.007 RESID 39 (G): C 174.892 174.892 172.720 2.172 RESID 39 (G): CA 45.610 45.610 42.687 2.923 RESID 39 (G): H 8.664 8.664 8.870 -0.206 RESID 40 (W): N 120.355 120.355 120.772 -0.417 RESID 40 (W): HA 5.251 5.251 5.503 -0.252 RESID 40 (W): C 175.702 175.702 176.133 -0.431 RESID 40 (W): CA 56.599 56.599 54.659 1.940 RESID 40 (W): CB 33.358 33.358 32.974 0.384 RESID 40 (W): H 7.938 7.938 8.230 -0.292 RESID 41 (L): N 121.736 121.736 121.930 -0.194 RESID 41 (L): HA 4.967 4.967 4.123 0.844 RESID 41 (L): C 174.893 174.893 177.631 -2.738 RESID 41 (L): CA 52.939 52.939 54.569 -1.630 RESID 41 (L): CB 44.656 44.656 43.362 1.294 RESID 41 (L): H 9.626 9.626 8.604 1.022 RESID 42 (V): N 120.248 120.248 118.426 1.822 RESID 42 (V): HA 4.108 4.108 3.784 0.324 RESID 42 (V): C 173.905 173.905 177.451 -3.546 RESID 42 (V): CA 63.299 63.299 64.584 -1.285 RESID 42 (V): CB 31.762 31.762 31.761 0.001 RESID 42 (V): H 8.593 8.593 8.526 0.067 RESID 43 (A): N 130.238 130.238 120.448 9.790 RESID 43 (A): HA 5.489 5.489 4.127 1.362 RESID 43 (A): C 174.736 174.736 178.494 -3.758 RESID 43 (A): CA 49.698 49.698 53.605 -3.907 RESID 43 (A): CB 25.126 25.126 19.266 5.860 RESID 43 (A): H 9.080 9.080 7.974 1.106 RESID 44 (E): N 118.066 118.066 119.826 -1.760 RESID 44 (E): HA 5.370 5.370 4.128 1.242 RESID 44 (E): C 176.343 176.343 175.926 0.417 RESID 44 (E): CA 53.914 53.914 57.096 -3.182 RESID 44 (E): H 9.055 9.055 7.870 1.185 RESID 45 (N): N 118.721 118.721 116.937 1.784 RESID 45 (N): HA 4.820 4.820 4.761 0.059 RESID 45 (N): C 175.581 175.581 174.994 0.587 RESID 45 (N): CA 52.001 52.001 53.521 -1.520 RESID 45 (N): CB 37.767 37.767 39.359 -1.592 RESID 45 (N): H 8.342 8.342 7.997 0.345 RESID 46 (E): N 120.491 120.491 122.188 -1.697 RESID 46 (E): HA 3.950 3.950 4.573 -0.623 RESID 46 (E): C 177.658 177.658 174.842 2.816 RESID 46 (E): CA 60.138 60.138 55.822 4.316 RESID 46 (E): CB 29.508 29.508 30.938 -1.430 RESID 46 (E): H 8.521 8.521 7.874 0.647 RESID 47 (S): N 109.172 109.172 122.541 -13.369 RESID 47 (S): HA 4.376 4.376 5.040 -0.664 RESID 47 (S): C 175.760 175.760 173.681 2.079 RESID 47 (S): CA 58.349 58.349 57.136 1.213 RESID 47 (S): CB 63.906 63.906 66.333 -2.427 RESID 47 (S): H 8.029 8.029 8.643 -0.614 RESID 48 (G): N 112.365 112.365 112.419 -0.054 RESID 48 (G): C 174.289 174.289 171.870 2.419 RESID 48 (G): CA 45.946 45.946 44.840 1.106 RESID 48 (G): H 8.002 8.002 8.982 -0.980 RESID 49 (S): N 116.280 116.280 114.751 1.529 RESID 49 (S): HA 4.387 4.387 5.058 -0.671 RESID 49 (S): C 174.474 174.474 174.244 0.230 RESID 49 (S): CA 58.778 58.778 57.752 1.026 RESID 49 (S): CB 64.138 64.138 64.735 -0.597 RESID 49 (S): H 8.529 8.529 8.215 0.314 RESID 50 (K): N 122.336 122.336 116.773 5.563 RESID 50 (K): HA 4.677 4.677 5.202 -0.525 RESID 50 (K): C 173.788 173.788 174.035 -0.247 RESID 50 (K): CA 55.921 55.921 52.606 3.314 RESID 50 (K): CB 36.662 36.662 35.802 0.860 RESID 50 (K): H 7.879 7.879 9.250 -1.371 RESID 51 (T): HA 5.465 5.465 4.060 1.405 RESID 51 (T): C 173.478 173.478 174.203 -0.725 RESID 51 (T): CA 59.703 59.703 61.552 -1.849 RESID 51 (T): CB 71.505 71.505 69.066 2.439 RESID 52 (G): N 110.609 110.609 111.266 -0.657 RESID 52 (G): C 170.386 170.386 175.867 -5.481 RESID 52 (G): CA 45.377 45.377 46.904 -1.527 RESID 52 (G): H 9.039 9.039 8.582 0.457 RESID 53 (L): N 120.239 120.239 118.649 1.590 RESID 53 (L): HA 5.199 5.199 4.297 0.902 RESID 53 (L): C 177.929 177.929 176.802 1.127 RESID 53 (L): CA 54.618 54.618 56.326 -1.708 RESID 53 (L): CB 44.044 44.044 41.658 2.386 RESID 53 (L): H 9.169 9.169 8.378 0.791 RESID 54 (V): N 111.925 111.925 116.277 -4.352 RESID 54 (V): HA 4.840 4.840 4.449 0.391 RESID 54 (V): C 172.319 172.319 174.544 -2.225 RESID 54 (V): CA 57.190 57.190 61.102 -3.912 RESID 54 (V): CB 34.202 34.202 33.651 0.551 RESID 54 (V): H 9.191 9.191 7.636 1.555 RESID 55 (P): HA 4.113 4.113 5.293 -1.180 RESID 55 (P): C 178.107 178.107 176.131 1.976 RESID 55 (P): CA 61.036 61.036 60.332 0.704 RESID 55 (P): CB 31.430 31.430 35.284 -3.854 RESID 56 (E): N 126.923 126.923 120.810 6.113 RESID 56 (E): HA 3.756 3.756 4.663 -0.907 RESID 56 (E): C 177.586 177.586 176.025 1.561 RESID 56 (E): CA 59.052 59.052 54.950 4.102 RESID 56 (E): CB 30.213 30.213 31.437 -1.224 RESID 56 (E): H 8.503 8.503 8.752 -0.249 RESID 57 (E): N 113.138 113.138 127.844 -14.706 RESID 57 (E): HA 4.335 4.335 4.307 0.028 RESID 57 (E): C 175.950 175.950 177.120 -1.170 RESID 57 (E): CA 57.634 57.634 58.195 -0.561 RESID 57 (E): CB 29.815 29.815 29.154 0.661 RESID 57 (E): H 8.743 8.743 8.974 -0.231 RESID 58 (F): N 116.994 116.994 124.150 -7.156 RESID 58 (F): HA 4.787 4.787 4.581 0.206 RESID 58 (F): C 174.773 174.773 175.225 -0.452 RESID 58 (F): CB 38.671 38.671 39.783 -1.112 RESID 58 (F): H 8.002 8.002 7.959 0.043 RESID 59 (V): N 110.037 110.037 122.752 -12.715 RESID 59 (V): HA 5.410 5.410 4.557 0.853 RESID 59 (V): C 173.781 173.781 174.466 -0.685 RESID 59 (V): CA 57.922 57.922 59.679 -1.757 RESID 59 (V): CB 35.172 35.172 31.691 3.481 RESID 59 (V): H 7.328 7.328 8.217 -0.889 RESID 60 (S): HA 4.711 4.711 4.381 0.330 RESID 60 (S): C 174.901 174.901 174.464 0.437 RESID 60 (S): CA 55.416 55.416 59.869 -4.453 RESID 60 (S): CB 64.846 64.846 63.518 1.328 RESID 61 (Y): N 126.709 126.709 117.469 9.240 RESID 61 (Y): HA 4.574 4.574 4.681 -0.107 RESID 61 (Y): C 176.232 176.232 174.789 1.443 RESID 61 (Y): CA 59.240 59.240 58.026 1.214 RESID 61 (Y): CB 37.986 37.986 38.514 -0.527 RESID 61 (Y): H 8.560 8.560 8.288 0.272 RESID 62 (I): N 122.059 122.059 116.105 5.954 RESID 62 (I): HA 4.243 4.243 4.937 -0.694 RESID 62 (I): C 175.812 175.812 174.976 0.836 RESID 62 (I): CA 60.630 60.630 59.917 0.713 RESID 62 (I): CB 39.160 39.160 40.384 -1.224 RESID 62 (I): H 8.303 8.303 7.865 0.438 N HA C CA CB H RESID 3 (F): -1.377 -0.793 1.026 1.046 -1.105 -0.477 RESID 4 (I): 6.491 -0.411 2.365 1.307 -2.186 -1.073 RESID 5 (P): 1.846 -1.207 1.022 3.015 -5.100 -0.316 RESID 6 (S): -7.642 -0.304 -1.138 0.393 3.432 0.209 RESID 7 (R): 0.789 1.052 -0.500 -1.395 2.583 -0.791 RESID 8 (A): 8.437 0.774 -2.368 1.175 2.048 2.099 RESID 9 (A): -3.169 -0.828 0.052 -4.856 2.919 0.382 RESID 10 (P): 1.585 -0.447 3.599 0.281 -3.225 0.424 RESID 11 (K): 1.461 0.081 1.382 5.662 -0.758 0.430 RESID 12 (P): ----- -0.629 -1.029 ----- 3.421 ----- RESID 13 (P): -4.051 -0.087 -0.259 0.644 -0.429 -0.998 RESID 14 (S): 2.781 -0.297 -2.520 -0.829 1.881 0.523 RESID 15 (E): 9.681 0.269 -2.487 -5.850 0.933 -0.344 RESID 16 (A): ----- -0.033 1.124 0.034 2.037 0.395 RESID 17 (E): 0.243 -0.357 -0.162 0.087 -0.366 1.408 RESID 18 (N): -4.864 -0.258 0.898 0.480 1.599 -1.849 RESID 19 (D): -0.927 -0.511 0.057 2.631 -1.169 0.315 RESID 20 (N): -2.957 -0.383 0.579 ----- -5.917 -0.872 RESID 21 (E): -4.313 0.072 0.004 -0.843 -0.312 -1.318 RESID 22 (L): 0.032 0.457 -4.792 -3.042 2.764 -0.074 RESID 23 (R): -4.312 0.335 0.325 1.376 ----- -0.931 RESID 24 (L): -0.667 0.483 0.179 -1.527 2.886 0.554 RESID 25 (A): 4.644 0.371 -0.303 -0.899 1.043 0.509 RESID 26 (E): 4.252 -1.747 2.820 5.023 -4.142 -0.025 RESID 27 (G): 6.390 ----- -0.255 2.037 ----- 0.393 RESID 28 (D): -2.879 -0.192 -2.047 2.805 3.966 -0.227 RESID 29 (I): -8.521 0.839 1.552 -6.489 -1.370 -0.234 RESID 30 (V): 4.951 0.460 0.043 -2.675 2.529 1.491 RESID 31 (F): -4.374 0.329 1.013 -1.375 1.278 0.124 RESID 32 (I): -1.634 -0.120 0.067 -1.940 -5.609 0.773 RESID 33 (S): 8.755 0.489 0.840 0.821 ----- 1.036 RESID 34 (Y): -1.855 0.568 -3.315 -2.024 3.642 -1.276 RESID 35 (K): 6.886 0.951 0.532 -0.490 ----- 0.156 RESID 36 (H): 10.112 -0.175 2.121 3.711 0.804 0.417 RESID 37 (G): -3.577 ----- -0.052 -0.231 ----- -1.226 RESID 38 (Q): -9.650 -0.621 0.855 1.016 0.258 1.145 RESID 39 (G): -12.007 ----- 2.172 2.923 ----- -0.206 RESID 40 (W): -0.417 -0.252 -0.431 1.940 0.384 -0.292 RESID 41 (L): -0.194 0.844 -2.738 -1.630 1.294 1.022 RESID 42 (V): 1.822 0.324 -3.546 -1.285 0.001 0.067 RESID 43 (A): 9.790 1.362 -3.758 -3.907 5.860 1.106 RESID 44 (E): -1.760 1.242 0.417 -3.182 ----- 1.185 RESID 45 (N): 1.784 0.059 0.587 -1.520 -1.592 0.345 RESID 46 (E): -1.697 -0.623 2.816 4.316 -1.430 0.647 RESID 47 (S): -13.369 -0.664 2.079 1.213 -2.427 -0.614 RESID 48 (G): -0.054 ----- 2.419 1.106 ----- -0.980 RESID 49 (S): 1.529 -0.671 0.230 1.026 -0.597 0.314 RESID 50 (K): 5.563 -0.525 -0.247 3.314 0.860 -1.371 RESID 51 (T): ----- 1.405 -0.725 -1.849 2.439 ----- RESID 52 (G): -0.657 ----- -5.481 -1.527 ----- 0.457 RESID 53 (L): 1.590 0.902 1.127 -1.708 2.386 0.791 RESID 54 (V): -4.352 0.391 -2.225 -3.912 0.551 1.555 RESID 55 (P): ----- -1.180 1.976 0.704 -3.854 ----- RESID 56 (E): 6.113 -0.907 1.561 4.102 -1.224 -0.249 RESID 57 (E): -14.706 0.028 -1.170 -0.561 0.661 -0.231 RESID 58 (F): -7.156 0.206 -0.452 ----- -1.112 0.043 RESID 59 (V): -12.715 0.853 -0.685 -1.757 3.481 -0.889 RESID 60 (S): ----- 0.330 0.437 -4.453 1.328 ----- RESID 61 (Y): 9.240 -0.107 1.443 1.214 -0.527 0.272 RESID 62 (I): 5.954 -0.694 0.836 0.713 -1.224 0.438 DATA CS_STAT_INFO N RMS: 5.979 ppm Count: 56 Average Difference: 0.202 +/- 6.030 ppm DATA CS_STAT_INFO HA RMS: 0.649 ppm Count: 79 Average Difference: 0.067 +/- 0.650 ppm DATA CS_STAT_INFO C RMS: 1.847 ppm Count: 61 Average Difference: 0.028 +/- 1.862 ppm DATA CS_STAT_INFO CA RMS: 2.576 ppm Count: 58 Average Difference: 0.089 +/- 2.597 ppm DATA CS_STAT_INFO CB RMS: 2.530 ppm Count: 52 Average Difference: -0.247 +/- 2.543 ppm DATA CS_STAT_INFO HN RMS: 0.840 ppm Count: 65 Average Difference: -0.118 +/- 0.838 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.410 125.410 124.733 0.677 RESID 2 (K): HA 4.118 4.118 4.528 -0.410 RESID 2 (K): C 176.439 176.439 176.449 -0.010 RESID 2 (K): CA 51.573 51.573 51.025 0.548 RESID 2 (K): CB 20.200 20.200 20.498 -0.298 RESID 2 (K): H 8.079 8.079 7.855 0.224 RESID 3 (F): N 123.092 123.092 124.768 -1.676 RESID 3 (F): HA 4.421 4.421 5.199 -0.778 RESID 3 (F): C 175.856 175.856 174.836 1.020 RESID 3 (F): CA 61.665 61.665 60.576 1.089 RESID 3 (F): CB 38.611 38.611 39.722 -1.111 RESID 3 (F): H 8.251 8.251 8.738 -0.487 RESID 4 (I): N 125.149 125.149 118.155 6.994 RESID 4 (I): HA 4.215 4.215 4.536 -0.321 RESID 4 (I): C 175.190 175.190 172.954 2.236 RESID 4 (I): CA 62.779 62.779 61.519 1.260 RESID 4 (I): CB 33.532 33.532 35.632 -2.100 RESID 4 (I): H 7.775 7.775 8.844 -1.069 RESID 5 (P): N 121.258 121.258 118.853 2.405 RESID 5 (P): HA 3.759 3.759 5.201 -1.442 RESID 5 (P): C 174.455 174.455 173.497 0.958 RESID 5 (P): CA 53.340 53.340 49.408 3.932 RESID 5 (P): CB 37.870 37.870 42.849 -4.979 RESID 5 (P): H 8.238 8.238 8.487 -0.249 RESID 6 (S): N 118.930 118.930 126.078 -7.148 RESID 6 (S): HA 4.439 4.439 4.767 -0.328 RESID 6 (S): C 174.756 174.756 176.010 -1.254 RESID 6 (S): CA 55.269 55.269 54.575 0.694 RESID 6 (S): CB 31.970 31.970 28.847 3.123 RESID 6 (S): H 9.042 9.042 8.779 0.263 RESID 7 (R): N 124.908 124.908 123.781 1.127 RESID 7 (R): HA 4.998 4.998 4.032 0.966 RESID 7 (R): C 175.313 175.313 175.783 -0.470 RESID 7 (R): CA 56.469 56.469 57.523 -1.054 RESID 7 (R): CB 32.540 32.540 30.058 2.482 RESID 7 (R): H 7.601 7.601 8.526 -0.925 RESID 8 (A): N 126.210 126.210 118.239 7.971 RESID 8 (A): HA 4.990 4.990 4.204 0.786 RESID 8 (A): C 173.314 173.314 175.749 -2.435 RESID 8 (A): CA 50.770 50.770 49.631 1.139 RESID 8 (A): CB 23.215 23.215 20.913 2.302 RESID 8 (A): H 9.198 9.198 7.047 2.151 RESID 9 (A): N 117.480 117.480 121.094 -3.614 RESID 9 (A): HA 3.604 3.604 4.358 -0.754 RESID 9 (A): C 174.805 174.805 174.836 -0.031 RESID 9 (A): CA 57.825 57.825 62.970 -5.145 RESID 9 (A): CB 35.157 35.157 32.136 3.021 RESID 9 (A): H 8.571 8.571 8.225 0.346 RESID 10 (P): N 127.491 127.491 126.098 1.393 RESID 10 (P): HA 4.469 4.469 4.920 -0.451 RESID 10 (P): C 178.703 178.703 175.114 3.589 RESID 10 (P): CA 51.821 51.821 51.460 0.361 RESID 10 (P): CB 20.197 20.197 23.458 -3.261 RESID 10 (P): H 9.208 9.208 8.724 0.484 RESID 11 (K): N 127.224 127.224 125.585 1.639 RESID 11 (K): HA 4.547 4.547 4.494 0.053 RESID 11 (K): C 175.084 175.084 173.729 1.355 RESID 11 (K): CA 55.345 55.345 49.652 5.693 RESID 11 (K): CB 43.437 43.437 44.294 -0.857 RESID 11 (K): H 8.270 8.270 7.811 0.459 RESID 12 (P): HA 3.755 3.755 4.645 -0.890 RESID 12 (P): C 173.503 173.503 174.680 -1.177 RESID 12 (P): CB 42.787 42.787 39.360 3.427 RESID 13 (P): N 117.819 117.819 123.802 -5.983 RESID 13 (P): HA 4.318 4.318 4.284 0.034 RESID 13 (P): C 175.940 175.940 176.079 -0.139 RESID 13 (P): CA 54.569 54.569 54.311 0.258 RESID 13 (P): CB 41.489 41.489 41.519 -0.030 RESID 13 (P): H 8.361 8.361 9.066 -0.705 RESID 14 (S): N 122.300 122.300 118.477 3.823 RESID 14 (S): HA 4.361 4.361 4.585 -0.224 RESID 14 (S): C 172.522 172.522 174.923 -2.401 RESID 14 (S): CA 56.389 56.389 57.383 -0.994 RESID 14 (S): CB 42.864 42.864 40.590 2.274 RESID 14 (S): H 8.138 8.138 7.498 0.640 RESID 15 (E): N 128.991 128.991 119.259 9.732 RESID 15 (E): HA 4.687 4.687 4.359 0.328 RESID 15 (E): C 172.941 172.941 175.490 -2.549 RESID 15 (E): CA 51.415 51.415 57.707 -6.292 RESID 15 (E): CB 30.190 30.190 29.688 0.502 RESID 15 (E): H 8.234 8.234 8.573 -0.339 RESID 16 (A): HA 4.301 4.301 4.360 -0.059 RESID 16 (A): C 177.175 177.175 175.875 1.300 RESID 16 (A): CA 62.599 62.599 62.508 0.091 RESID 16 (A): CB 34.485 34.485 32.191 2.294 RESID 16 (A): H 8.263 8.263 7.943 0.320 RESID 17 (E): N 119.882 119.882 120.012 -0.130 RESID 17 (E): HA 4.379 4.379 4.706 -0.327 RESID 17 (E): C 175.065 175.065 175.244 -0.179 RESID 17 (E): CA 55.581 55.581 55.437 0.144 RESID 17 (E): CB 31.777 31.777 32.268 -0.491 RESID 17 (E): H 8.952 8.952 7.560 1.392 RESID 18 (N): N 114.565 114.565 120.213 -5.648 RESID 18 (N): HA 4.870 4.870 5.093 -0.223 RESID 18 (N): C 175.256 175.256 174.528 0.728 RESID 18 (N): CA 51.950 51.950 52.034 -0.084 RESID 18 (N): CB 43.446 43.446 41.615 1.831 RESID 18 (N): H 7.177 7.177 9.070 -1.893 RESID 19 (D): N 120.622 120.622 120.826 -0.204 RESID 19 (D): HA 4.512 4.512 5.009 -0.497 RESID 19 (D): C 175.848 175.848 175.469 0.379 RESID 19 (D): CA 56.450 56.450 53.822 2.627 RESID 19 (D): CB 40.659 40.659 41.852 -1.193 RESID 19 (D): H 8.753 8.753 8.410 0.343 RESID 20 (N): N 115.197 115.197 119.244 -4.047 RESID 20 (N): HA 4.765 4.765 5.131 -0.366 RESID 20 (N): C 174.017 174.017 173.619 0.398 RESID 20 (N): CB 37.418 37.418 43.247 -5.829 RESID 20 (N): H 8.124 8.124 9.307 -1.183 RESID 21 (E): N 119.591 119.591 122.766 -3.175 RESID 21 (E): HA 4.849 4.849 4.669 0.180 RESID 21 (E): C 174.638 174.638 174.634 0.004 RESID 21 (E): CA 54.545 54.545 54.980 -0.435 RESID 21 (E): CB 31.708 31.708 31.610 0.097 RESID 21 (E): H 7.453 7.453 8.317 -0.864 RESID 22 (L): N 126.694 126.694 126.410 0.284 RESID 22 (L): HA 4.355 4.355 3.850 0.505 RESID 22 (L): C 173.258 173.258 177.978 -4.720 RESID 22 (L): CA 53.448 53.448 56.529 -3.081 RESID 22 (L): CB 44.350 44.350 41.522 2.828 RESID 22 (L): H 8.765 8.765 8.804 -0.039 RESID 23 (R): N 123.640 123.640 127.895 -4.255 RESID 23 (R): HA 4.176 4.176 3.847 0.329 RESID 23 (R): C 176.038 176.038 175.816 0.222 RESID 23 (R): CA 57.119 57.119 55.700 1.419 RESID 23 (R): H 8.023 8.023 8.900 -0.877 RESID 24 (L): N 122.047 122.047 122.753 -0.706 RESID 24 (L): HA 4.926 4.926 4.411 0.515 RESID 24 (L): C 176.320 176.320 175.861 0.459 RESID 24 (L): CA 53.589 53.589 55.500 -1.911 RESID 24 (L): CB 45.841 45.841 43.050 2.791 RESID 24 (L): H 8.686 8.686 8.283 0.403 RESID 25 (A): N 127.826 127.826 123.385 4.441 RESID 25 (A): HA 5.050 5.050 4.813 0.237 RESID 25 (A): C 176.497 176.497 176.482 0.015 RESID 25 (A): CA 49.736 49.736 50.793 -1.057 RESID 25 (A): CB 20.767 20.767 20.233 0.534 RESID 25 (A): H 8.747 8.747 8.035 0.712 RESID 26 (E): N 121.396 121.396 120.096 1.300 RESID 26 (E): HA 3.191 3.191 4.821 -1.630 RESID 26 (E): C 177.095 177.095 174.379 2.716 RESID 26 (E): CA 58.455 58.455 53.046 5.409 RESID 26 (E): CB 29.440 29.440 32.815 -3.375 RESID 26 (E): H 8.756 8.756 8.749 0.007 RESID 27 (G): N 115.237 115.237 108.178 7.059 RESID 27 (G): C 174.571 174.571 174.734 -0.163 RESID 27 (G): CA 44.776 44.776 42.892 1.884 RESID 27 (G): H 8.878 8.878 8.368 0.510 RESID 28 (D): N 122.805 122.805 125.588 -2.783 RESID 28 (D): HA 4.482 4.482 4.611 -0.129 RESID 28 (D): C 174.781 174.781 176.636 -1.855 RESID 28 (D): CA 55.493 55.493 52.825 2.667 RESID 28 (D): CB 41.734 41.734 37.830 3.904 RESID 28 (D): H 8.655 8.655 8.812 -0.157 RESID 29 (I): N 120.912 120.912 128.195 -7.283 RESID 29 (I): HA 4.909 4.909 4.188 0.721 RESID 29 (I): C 176.392 176.392 175.077 1.315 RESID 29 (I): CA 58.935 58.935 65.428 -6.494 RESID 29 (I): CB 37.610 37.610 39.322 -1.712 RESID 29 (I): H 8.484 8.484 8.626 -0.142 RESID 30 (V): N 118.766 118.766 113.840 4.926 RESID 30 (V): HA 4.844 4.844 4.379 0.465 RESID 30 (V): C 173.455 173.455 173.516 -0.061 RESID 30 (V): CA 58.135 58.135 61.014 -2.879 RESID 30 (V): CB 35.470 35.470 33.120 2.350 RESID 30 (V): H 8.840 8.840 7.434 1.406 RESID 31 (F): N 118.993 118.993 124.753 -5.760 RESID 31 (F): HA 4.966 4.966 4.558 0.408 RESID 31 (F): C 175.600 175.600 174.589 1.011 RESID 31 (F): CA 56.697 56.697 58.137 -1.440 RESID 31 (F): CB 41.170 41.170 39.784 1.386 RESID 31 (F): H 8.961 8.961 8.672 0.289 RESID 32 (I): N 124.714 124.714 126.341 -1.627 RESID 32 (I): HA 4.370 4.370 4.474 -0.104 RESID 32 (I): C 175.776 175.776 175.692 0.084 RESID 32 (I): CA 58.549 58.549 60.452 -1.903 RESID 32 (I): CB 36.035 36.035 41.638 -5.603 RESID 32 (I): H 9.043 9.043 8.214 0.829 RESID 33 (S): N 124.251 124.251 115.366 8.885 RESID 33 (S): HA 4.630 4.630 4.148 0.482 RESID 33 (S): C 175.353 175.353 174.525 0.828 RESID 33 (S): CA 59.396 59.396 58.556 0.840 RESID 33 (S): H 9.128 9.128 8.102 1.026 RESID 34 (Y): N 114.956 114.956 116.893 -1.937 RESID 34 (Y): HA 4.848 4.848 4.268 0.580 RESID 34 (Y): C 172.582 172.582 175.867 -3.285 RESID 34 (Y): CA 57.122 57.122 59.190 -2.068 RESID 34 (Y): CB 40.260 40.260 36.754 3.506 RESID 34 (Y): H 7.457 7.457 8.745 -1.288 RESID 35 (K): N 122.237 122.237 115.162 7.075 RESID 35 (K): HA 4.599 4.599 3.651 0.948 RESID 35 (K): C 175.174 175.174 174.656 0.518 RESID 35 (K): CA 55.747 55.747 56.241 -0.494 RESID 35 (K): H 8.697 8.697 8.536 0.161 RESID 36 (H): N 127.413 127.413 117.463 9.950 RESID 36 (H): HA 4.652 4.652 4.833 -0.181 RESID 36 (H): C 175.918 175.918 173.849 2.069 RESID 36 (H): CA 58.334 58.334 54.612 3.721 RESID 36 (H): CB 32.782 32.782 31.920 0.862 RESID 36 (H): H 8.122 8.122 7.740 0.382 RESID 37 (G): N 105.500 105.500 109.196 -3.696 RESID 37 (G): C 174.073 174.073 174.146 -0.073 RESID 37 (G): CA 43.784 43.784 43.987 -0.203 RESID 37 (G): H 8.000 8.000 9.241 -1.241 RESID 38 (Q): N 114.228 114.228 123.881 -9.653 RESID 38 (Q): HA 4.091 4.091 4.614 -0.523 RESID 38 (Q): C 175.546 175.546 174.768 0.778 RESID 38 (Q): CA 56.938 56.938 56.072 0.866 RESID 38 (Q): CB 27.560 27.560 27.278 0.282 RESID 38 (Q): H 9.025 9.025 7.793 1.232 RESID 39 (G): N 104.000 104.000 116.093 -12.093 RESID 39 (G): C 174.892 174.892 172.729 2.163 RESID 39 (G): CA 45.610 45.610 42.731 2.879 RESID 39 (G): H 8.664 8.664 8.903 -0.239 RESID 40 (W): N 120.355 120.355 119.632 0.723 RESID 40 (W): HA 5.251 5.251 5.445 -0.194 RESID 40 (W): C 175.702 175.702 176.468 -0.766 RESID 40 (W): CA 56.599 56.599 54.627 1.972 RESID 40 (W): CB 33.358 33.358 32.800 0.559 RESID 40 (W): H 7.938 7.938 8.292 -0.354 RESID 41 (L): N 121.736 121.736 122.998 -1.262 RESID 41 (L): HA 4.967 4.967 3.966 1.001 RESID 41 (L): C 174.893 174.893 177.515 -2.622 RESID 41 (L): CA 52.939 52.939 54.590 -1.651 RESID 41 (L): CB 44.656 44.656 42.334 2.322 RESID 41 (L): H 9.626 9.626 8.787 0.839 RESID 42 (V): N 120.248 120.248 118.287 1.961 RESID 42 (V): HA 4.108 4.108 3.740 0.368 RESID 42 (V): C 173.905 173.905 177.613 -3.708 RESID 42 (V): CA 63.299 63.299 64.648 -1.349 RESID 42 (V): CB 31.762 31.762 31.743 0.019 RESID 42 (V): H 8.593 8.593 8.602 -0.009 RESID 43 (A): N 130.238 130.238 120.587 9.651 RESID 43 (A): HA 5.489 5.489 4.196 1.293 RESID 43 (A): C 174.736 174.736 177.888 -3.152 RESID 43 (A): CA 49.698 49.698 52.956 -3.258 RESID 43 (A): CB 25.126 25.126 19.290 5.836 RESID 43 (A): H 9.080 9.080 7.829 1.251 RESID 44 (E): N 118.066 118.066 120.427 -2.361 RESID 44 (E): HA 5.370 5.370 4.161 1.209 RESID 44 (E): C 176.343 176.343 175.897 0.446 RESID 44 (E): CA 53.914 53.914 56.961 -3.047 RESID 44 (E): H 9.055 9.055 8.291 0.764 RESID 45 (N): N 118.721 118.721 117.966 0.755 RESID 45 (N): HA 4.820 4.820 4.772 0.048 RESID 45 (N): C 175.581 175.581 175.089 0.492 RESID 45 (N): CA 52.001 52.001 53.214 -1.213 RESID 45 (N): CB 37.767 37.767 39.611 -1.844 RESID 45 (N): H 8.342 8.342 8.413 -0.071 RESID 46 (E): N 120.491 120.491 122.257 -1.766 RESID 46 (E): HA 3.950 3.950 4.652 -0.702 RESID 46 (E): C 177.658 177.658 174.596 3.062 RESID 46 (E): CA 60.138 60.138 55.837 4.301 RESID 46 (E): CB 29.508 29.508 32.385 -2.877 RESID 46 (E): H 8.521 8.521 8.108 0.413 RESID 47 (S): N 109.172 109.172 119.950 -10.778 RESID 47 (S): HA 4.376 4.376 5.058 -0.682 RESID 47 (S): C 175.760 175.760 173.679 2.081 RESID 47 (S): CA 58.349 58.349 56.977 1.372 RESID 47 (S): CB 63.906 63.906 66.656 -2.750 RESID 47 (S): H 8.029 8.029 8.564 -0.535 RESID 48 (G): N 112.365 112.365 110.211 2.154 RESID 48 (G): C 174.289 174.289 171.781 2.508 RESID 48 (G): CA 45.946 45.946 45.451 0.495 RESID 48 (G): H 8.002 8.002 8.814 -0.812 RESID 49 (S): N 116.280 116.280 114.926 1.354 RESID 49 (S): HA 4.387 4.387 5.085 -0.698 RESID 49 (S): C 174.474 174.474 174.274 0.200 RESID 49 (S): CA 58.778 58.778 57.657 1.121 RESID 49 (S): CB 64.138 64.138 64.905 -0.767 RESID 49 (S): H 8.529 8.529 8.106 0.423 RESID 50 (K): N 122.336 122.336 116.063 6.273 RESID 50 (K): HA 4.677 4.677 5.161 -0.484 RESID 50 (K): C 173.788 173.788 173.999 -0.211 RESID 50 (K): CA 55.921 55.921 52.651 3.269 RESID 50 (K): CB 36.662 36.662 35.665 0.997 RESID 50 (K): H 7.879 7.879 9.184 -1.305 RESID 51 (T): HA 5.465 5.465 4.046 1.419 RESID 51 (T): C 173.478 173.478 173.900 -0.422 RESID 51 (T): CA 59.703 59.703 61.464 -1.761 RESID 51 (T): CB 71.505 71.505 69.268 2.237 RESID 52 (G): N 110.609 110.609 110.533 0.076 RESID 52 (G): C 170.386 170.386 175.193 -4.807 RESID 52 (G): CA 45.377 45.377 46.586 -1.209 RESID 52 (G): H 9.039 9.039 8.229 0.810 RESID 53 (L): N 120.239 120.239 117.901 2.338 RESID 53 (L): HA 5.199 5.199 4.282 0.917 RESID 53 (L): C 177.929 177.929 176.853 1.076 RESID 53 (L): CA 54.618 54.618 56.137 -1.519 RESID 53 (L): CB 44.044 44.044 41.894 2.150 RESID 53 (L): H 9.169 9.169 8.369 0.800 RESID 54 (V): N 111.925 111.925 116.397 -4.472 RESID 54 (V): HA 4.840 4.840 4.397 0.443 RESID 54 (V): C 172.319 172.319 174.599 -2.280 RESID 54 (V): CA 57.190 57.190 61.412 -4.222 RESID 54 (V): CB 34.202 34.202 33.595 0.607 RESID 54 (V): H 9.191 9.191 7.651 1.540 RESID 55 (P): HA 4.113 4.113 5.443 -1.330 RESID 55 (P): C 178.107 178.107 176.280 1.827 RESID 55 (P): CA 61.036 61.036 60.261 0.774 RESID 55 (P): CB 31.430 31.430 35.233 -3.803 RESID 56 (E): N 126.923 126.923 120.603 6.320 RESID 56 (E): HA 3.756 3.756 4.613 -0.857 RESID 56 (E): C 177.586 177.586 176.018 1.568 RESID 56 (E): CA 59.052 59.052 55.152 3.900 RESID 56 (E): CB 30.213 30.213 31.618 -1.405 RESID 56 (E): H 8.503 8.503 8.581 -0.078 RESID 57 (E): N 113.138 113.138 127.251 -14.113 RESID 57 (E): HA 4.335 4.335 4.286 0.049 RESID 57 (E): C 175.950 175.950 177.067 -1.117 RESID 57 (E): CA 57.634 57.634 58.255 -0.621 RESID 57 (E): CB 29.815 29.815 29.492 0.323 RESID 57 (E): H 8.743 8.743 8.968 -0.225 RESID 58 (F): N 116.994 116.994 124.345 -7.351 RESID 58 (F): HA 4.787 4.787 4.672 0.115 RESID 58 (F): C 174.773 174.773 174.593 0.180 RESID 58 (F): CB 38.671 38.671 40.384 -1.713 RESID 58 (F): H 8.002 8.002 8.045 -0.043 RESID 59 (V): N 110.037 110.037 123.223 -13.186 RESID 59 (V): HA 5.410 5.410 4.453 0.957 RESID 59 (V): C 173.781 173.781 174.362 -0.581 RESID 59 (V): CA 57.922 57.922 59.986 -2.064 RESID 59 (V): CB 35.172 35.172 34.135 1.037 RESID 59 (V): H 7.328 7.328 8.322 -0.994 RESID 60 (S): HA 4.711 4.711 4.432 0.279 RESID 60 (S): C 174.901 174.901 174.133 0.768 RESID 60 (S): CA 55.416 55.416 59.184 -3.768 RESID 60 (S): CB 64.846 64.846 63.852 0.994 RESID 61 (Y): N 126.709 126.709 118.023 8.686 RESID 61 (Y): HA 4.574 4.574 4.712 -0.138 RESID 61 (Y): C 176.232 176.232 174.267 1.965 RESID 61 (Y): CA 59.240 59.240 57.954 1.286 RESID 61 (Y): CB 37.986 37.986 38.416 -0.430 RESID 61 (Y): H 8.560 8.560 8.219 0.341 RESID 62 (I): N 122.059 122.059 120.131 1.928 RESID 62 (I): HA 4.243 4.243 4.592 -0.349 RESID 62 (I): C 175.812 175.812 175.140 0.672 RESID 62 (I): CA 60.630 60.630 60.640 -0.010 RESID 62 (I): CB 39.160 39.160 39.574 -0.414 RESID 62 (I): H 8.303 8.303 7.597 0.706 N HA C CA CB H RESID 3 (F): -1.676 -0.778 1.020 1.089 -1.111 -0.487 RESID 4 (I): 6.994 -0.321 2.236 1.260 -2.100 -1.069 RESID 5 (P): 2.405 -1.442 0.958 3.932 -4.979 -0.249 RESID 6 (S): -7.148 -0.328 -1.254 0.694 3.123 0.263 RESID 7 (R): 1.127 0.966 -0.470 -1.054 2.482 -0.925 RESID 8 (A): 7.971 0.786 -2.435 1.139 2.302 2.151 RESID 9 (A): -3.614 -0.754 -0.031 -5.145 3.021 0.346 RESID 10 (P): 1.393 -0.451 3.589 0.361 -3.261 0.484 RESID 11 (K): 1.639 0.053 1.355 5.693 -0.857 0.459 RESID 12 (P): ----- -0.890 -1.177 ----- 3.427 ----- RESID 13 (P): -5.983 0.034 -0.139 0.258 -0.030 -0.705 RESID 14 (S): 3.823 -0.224 -2.401 -0.994 2.274 0.640 RESID 15 (E): 9.732 0.328 -2.549 -6.292 0.502 -0.339 RESID 16 (A): ----- -0.059 1.300 0.091 2.294 0.320 RESID 17 (E): -0.130 -0.327 -0.179 0.144 -0.491 1.392 RESID 18 (N): -5.648 -0.223 0.728 -0.084 1.831 -1.893 RESID 19 (D): -0.204 -0.497 0.379 2.627 -1.193 0.343 RESID 20 (N): -4.047 -0.366 0.398 ----- -5.829 -1.183 RESID 21 (E): -3.175 0.180 0.004 -0.435 0.097 -0.864 RESID 22 (L): 0.284 0.505 -4.720 -3.081 2.828 -0.039 RESID 23 (R): -4.255 0.329 0.222 1.419 ----- -0.877 RESID 24 (L): -0.706 0.515 0.459 -1.911 2.791 0.403 RESID 25 (A): 4.441 0.237 0.015 -1.057 0.534 0.712 RESID 26 (E): 1.300 -1.630 2.716 5.409 -3.375 0.007 RESID 27 (G): 7.059 ----- -0.163 1.884 ----- 0.510 RESID 28 (D): -2.783 -0.129 -1.855 2.667 3.904 -0.157 RESID 29 (I): -7.283 0.721 1.315 -6.494 -1.712 -0.142 RESID 30 (V): 4.926 0.465 -0.061 -2.879 2.350 1.406 RESID 31 (F): -5.760 0.408 1.011 -1.440 1.386 0.289 RESID 32 (I): -1.627 -0.104 0.084 -1.903 -5.603 0.829 RESID 33 (S): 8.885 0.482 0.828 0.840 ----- 1.026 RESID 34 (Y): -1.937 0.580 -3.285 -2.068 3.506 -1.288 RESID 35 (K): 7.075 0.948 0.518 -0.494 ----- 0.161 RESID 36 (H): 9.950 -0.181 2.069 3.721 0.862 0.382 RESID 37 (G): -3.696 ----- -0.073 -0.203 ----- -1.241 RESID 38 (Q): -9.653 -0.523 0.778 0.866 0.282 1.232 RESID 39 (G): -12.093 ----- 2.163 2.879 ----- -0.239 RESID 40 (W): 0.723 -0.194 -0.766 1.972 0.559 -0.354 RESID 41 (L): -1.262 1.001 -2.622 -1.651 2.322 0.839 RESID 42 (V): 1.961 0.368 -3.708 -1.349 0.019 -0.009 RESID 43 (A): 9.651 1.293 -3.152 -3.258 5.836 1.251 RESID 44 (E): -2.361 1.209 0.446 -3.047 ----- 0.764 RESID 45 (N): 0.755 0.048 0.492 -1.213 -1.844 -0.071 RESID 46 (E): -1.766 -0.702 3.062 4.301 -2.877 0.413 RESID 47 (S): -10.778 -0.682 2.081 1.372 -2.750 -0.535 RESID 48 (G): 2.154 ----- 2.508 0.495 ----- -0.812 RESID 49 (S): 1.354 -0.698 0.200 1.121 -0.767 0.423 RESID 50 (K): 6.273 -0.484 -0.211 3.269 0.997 -1.305 RESID 51 (T): ----- 1.419 -0.422 -1.761 2.237 ----- RESID 52 (G): 0.076 ----- -4.807 -1.209 ----- 0.810 RESID 53 (L): 2.338 0.917 1.076 -1.519 2.150 0.800 RESID 54 (V): -4.472 0.443 -2.280 -4.222 0.607 1.540 RESID 55 (P): ----- -1.330 1.827 0.774 -3.803 ----- RESID 56 (E): 6.320 -0.857 1.568 3.900 -1.405 -0.078 RESID 57 (E): -14.113 0.049 -1.117 -0.621 0.323 -0.225 RESID 58 (F): -7.351 0.115 0.180 ----- -1.713 -0.043 RESID 59 (V): -13.186 0.957 -0.581 -2.064 1.037 -0.994 RESID 60 (S): ----- 0.279 0.768 -3.768 0.994 ----- RESID 61 (Y): 8.686 -0.138 1.965 1.286 -0.430 0.341 RESID 62 (I): 1.928 -0.349 0.672 -0.010 -0.414 0.706 DATA CS_STAT_INFO N RMS: 5.875 ppm Count: 56 Average Difference: 0.264 +/- 5.922 ppm DATA CS_STAT_INFO HA RMS: 0.653 ppm Count: 79 Average Difference: 0.058 +/- 0.654 ppm DATA CS_STAT_INFO C RMS: 1.796 ppm Count: 61 Average Difference: -0.009 +/- 1.811 ppm DATA CS_STAT_INFO CA RMS: 2.600 ppm Count: 58 Average Difference: 0.090 +/- 2.621 ppm DATA CS_STAT_INFO CB RMS: 2.495 ppm Count: 52 Average Difference: -0.193 +/- 2.512 ppm DATA CS_STAT_INFO HN RMS: 0.834 ppm Count: 65 Average Difference: -0.129 +/- 0.831 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.410 125.410 124.164 1.246 RESID 2 (K): HA 4.118 4.118 4.508 -0.390 RESID 2 (K): C 176.439 176.439 176.041 0.398 RESID 2 (K): CA 51.573 51.573 51.429 0.144 RESID 2 (K): CB 20.200 20.200 20.611 -0.411 RESID 2 (K): H 8.079 8.079 7.723 0.356 RESID 3 (F): N 123.092 123.092 124.700 -1.608 RESID 3 (F): HA 4.421 4.421 5.150 -0.729 RESID 3 (F): C 175.856 175.856 174.841 1.015 RESID 3 (F): CA 61.665 61.665 60.701 0.964 RESID 3 (F): CB 38.611 38.611 39.706 -1.095 RESID 3 (F): H 8.251 8.251 8.732 -0.481 RESID 4 (I): N 125.149 125.149 118.319 6.830 RESID 4 (I): HA 4.215 4.215 4.641 -0.426 RESID 4 (I): C 175.190 175.190 172.829 2.361 RESID 4 (I): CA 62.779 62.779 61.504 1.275 RESID 4 (I): CB 33.532 33.532 35.676 -2.144 RESID 4 (I): H 7.775 7.775 8.764 -0.989 RESID 5 (P): N 121.258 121.258 118.758 2.500 RESID 5 (P): HA 3.759 3.759 5.013 -1.254 RESID 5 (P): C 174.455 174.455 173.425 1.030 RESID 5 (P): CA 53.340 53.340 50.207 3.133 RESID 5 (P): CB 37.870 37.870 43.070 -5.200 RESID 5 (P): H 8.238 8.238 8.633 -0.395 RESID 6 (S): N 118.930 118.930 125.520 -6.590 RESID 6 (S): HA 4.439 4.439 4.835 -0.396 RESID 6 (S): C 174.756 174.756 175.923 -1.167 RESID 6 (S): CA 55.269 55.269 54.555 0.714 RESID 6 (S): CB 31.970 31.970 28.689 3.280 RESID 6 (S): H 9.042 9.042 8.659 0.383 RESID 7 (R): N 124.908 124.908 124.096 0.812 RESID 7 (R): HA 4.998 4.998 3.975 1.023 RESID 7 (R): C 175.313 175.313 175.821 -0.508 RESID 7 (R): CA 56.469 56.469 57.758 -1.290 RESID 7 (R): CB 32.540 32.540 30.044 2.495 RESID 7 (R): H 7.601 7.601 8.359 -0.758 RESID 8 (A): N 126.210 126.210 117.860 8.350 RESID 8 (A): HA 4.990 4.990 4.204 0.786 RESID 8 (A): C 173.314 173.314 175.654 -2.340 RESID 8 (A): CA 50.770 50.770 49.601 1.169 RESID 8 (A): CB 23.215 23.215 21.162 2.054 RESID 8 (A): H 9.198 9.198 7.109 2.089 RESID 9 (A): N 117.480 117.480 120.309 -2.829 RESID 9 (A): HA 3.604 3.604 4.354 -0.750 RESID 9 (A): C 174.805 174.805 174.729 0.076 RESID 9 (A): CA 57.825 57.825 62.794 -4.969 RESID 9 (A): CB 35.157 35.157 32.195 2.962 RESID 9 (A): H 8.571 8.571 8.145 0.426 RESID 10 (P): N 127.491 127.491 126.533 0.958 RESID 10 (P): HA 4.469 4.469 4.909 -0.440 RESID 10 (P): C 178.703 178.703 175.149 3.554 RESID 10 (P): CA 51.821 51.821 51.355 0.466 RESID 10 (P): CB 20.197 20.197 23.480 -3.284 RESID 10 (P): H 9.208 9.208 8.683 0.525 RESID 11 (K): N 127.224 127.224 125.810 1.414 RESID 11 (K): HA 4.547 4.547 4.500 0.047 RESID 11 (K): C 175.084 175.084 173.712 1.372 RESID 11 (K): CA 55.345 55.345 49.595 5.750 RESID 11 (K): CB 43.437 43.437 43.021 0.416 RESID 11 (K): H 8.270 8.270 7.843 0.427 RESID 12 (P): HA 3.755 3.755 4.349 -0.594 RESID 12 (P): C 173.503 173.503 174.243 -0.740 RESID 12 (P): CB 42.787 42.787 39.773 3.014 RESID 13 (P): N 117.819 117.819 121.693 -3.874 RESID 13 (P): HA 4.318 4.318 4.355 -0.037 RESID 13 (P): C 175.940 175.940 175.792 0.148 RESID 13 (P): CA 54.569 54.569 53.958 0.611 RESID 13 (P): CB 41.489 41.489 41.814 -0.325 RESID 13 (P): H 8.361 8.361 8.661 -0.300 RESID 14 (S): N 122.300 122.300 119.493 2.807 RESID 14 (S): HA 4.361 4.361 4.637 -0.276 RESID 14 (S): C 172.522 172.522 175.321 -2.799 RESID 14 (S): CA 56.389 56.389 57.370 -0.981 RESID 14 (S): CB 42.864 42.864 40.050 2.814 RESID 14 (S): H 8.138 8.138 7.574 0.564 RESID 15 (E): N 128.991 128.991 119.034 9.957 RESID 15 (E): HA 4.687 4.687 4.371 0.316 RESID 15 (E): C 172.941 172.941 175.723 -2.782 RESID 15 (E): CA 51.415 51.415 57.417 -6.002 RESID 15 (E): CB 30.190 30.190 29.480 0.710 RESID 15 (E): H 8.234 8.234 8.573 -0.339 RESID 16 (A): HA 4.301 4.301 4.312 -0.011 RESID 16 (A): C 177.175 177.175 176.077 1.098 RESID 16 (A): CA 62.599 62.599 62.498 0.101 RESID 16 (A): CB 34.485 34.485 32.059 2.425 RESID 16 (A): H 8.263 8.263 7.938 0.325 RESID 17 (E): N 119.882 119.882 119.954 -0.072 RESID 17 (E): HA 4.379 4.379 4.697 -0.318 RESID 17 (E): C 175.065 175.065 174.657 0.408 RESID 17 (E): CA 55.581 55.581 55.318 0.263 RESID 17 (E): CB 31.777 31.777 32.189 -0.412 RESID 17 (E): H 8.952 8.952 7.399 1.553 RESID 18 (N): N 114.565 114.565 120.036 -5.471 RESID 18 (N): HA 4.870 4.870 5.109 -0.239 RESID 18 (N): C 175.256 175.256 174.459 0.797 RESID 18 (N): CA 51.950 51.950 52.198 -0.248 RESID 18 (N): CB 43.446 43.446 41.342 2.104 RESID 18 (N): H 7.177 7.177 8.731 -1.554 RESID 19 (D): N 120.622 120.622 120.838 -0.216 RESID 19 (D): HA 4.512 4.512 4.978 -0.466 RESID 19 (D): C 175.848 175.848 175.582 0.266 RESID 19 (D): CA 56.450 56.450 54.150 2.300 RESID 19 (D): CB 40.659 40.659 41.897 -1.238 RESID 19 (D): H 8.753 8.753 8.431 0.322 RESID 20 (N): N 115.197 115.197 118.871 -3.674 RESID 20 (N): HA 4.765 4.765 5.134 -0.369 RESID 20 (N): C 174.017 174.017 173.554 0.463 RESID 20 (N): CB 37.418 37.418 43.195 -5.777 RESID 20 (N): H 8.124 8.124 9.216 -1.092 RESID 21 (E): N 119.591 119.591 122.778 -3.187 RESID 21 (E): HA 4.849 4.849 4.672 0.177 RESID 21 (E): C 174.638 174.638 174.616 0.022 RESID 21 (E): CA 54.545 54.545 54.941 -0.396 RESID 21 (E): CB 31.708 31.708 31.585 0.123 RESID 21 (E): H 7.453 7.453 8.314 -0.861 RESID 22 (L): N 126.694 126.694 126.502 0.192 RESID 22 (L): HA 4.355 4.355 3.870 0.485 RESID 22 (L): C 173.258 173.258 178.007 -4.749 RESID 22 (L): CA 53.448 53.448 56.475 -3.027 RESID 22 (L): CB 44.350 44.350 41.549 2.801 RESID 22 (L): H 8.765 8.765 8.795 -0.030 RESID 23 (R): N 123.640 123.640 127.852 -4.212 RESID 23 (R): HA 4.176 4.176 3.844 0.332 RESID 23 (R): C 176.038 176.038 175.602 0.436 RESID 23 (R): CA 57.119 57.119 55.736 1.383 RESID 23 (R): H 8.023 8.023 8.901 -0.878 RESID 24 (L): N 122.047 122.047 122.427 -0.380 RESID 24 (L): HA 4.926 4.926 4.524 0.402 RESID 24 (L): C 176.320 176.320 175.940 0.380 RESID 24 (L): CA 53.589 53.589 54.836 -1.247 RESID 24 (L): CB 45.841 45.841 43.099 2.742 RESID 24 (L): H 8.686 8.686 8.306 0.380 RESID 25 (A): N 127.826 127.826 124.036 3.790 RESID 25 (A): HA 5.050 5.050 4.724 0.326 RESID 25 (A): C 176.497 176.497 176.249 0.248 RESID 25 (A): CA 49.736 49.736 50.478 -0.742 RESID 25 (A): CB 20.767 20.767 19.816 0.951 RESID 25 (A): H 8.747 8.747 8.239 0.508 RESID 26 (E): N 121.396 121.396 116.463 4.933 RESID 26 (E): HA 3.191 3.191 4.912 -1.721 RESID 26 (E): C 177.095 177.095 174.229 2.866 RESID 26 (E): CA 58.455 58.455 53.058 5.397 RESID 26 (E): CB 29.440 29.440 33.109 -3.669 RESID 26 (E): H 8.756 8.756 8.747 0.009 RESID 27 (G): N 115.237 115.237 108.321 6.916 RESID 27 (G): C 174.571 174.571 174.817 -0.246 RESID 27 (G): CA 44.776 44.776 43.020 1.756 RESID 27 (G): H 8.878 8.878 8.498 0.380 RESID 28 (D): N 122.805 122.805 126.037 -3.232 RESID 28 (D): HA 4.482 4.482 4.627 -0.145 RESID 28 (D): C 174.781 174.781 176.791 -2.010 RESID 28 (D): CA 55.493 55.493 53.032 2.461 RESID 28 (D): CB 41.734 41.734 38.024 3.710 RESID 28 (D): H 8.655 8.655 8.939 -0.284 RESID 29 (I): N 120.912 120.912 128.944 -8.032 RESID 29 (I): HA 4.909 4.909 4.038 0.871 RESID 29 (I): C 176.392 176.392 175.302 1.090 RESID 29 (I): CA 58.935 58.935 65.411 -6.476 RESID 29 (I): CB 37.610 37.610 39.175 -1.565 RESID 29 (I): H 8.484 8.484 8.604 -0.120 RESID 30 (V): N 118.766 118.766 114.231 4.535 RESID 30 (V): HA 4.844 4.844 4.333 0.511 RESID 30 (V): C 173.455 173.455 173.308 0.147 RESID 30 (V): CA 58.135 58.135 60.756 -2.621 RESID 30 (V): CB 35.470 35.470 32.874 2.596 RESID 30 (V): H 8.840 8.840 7.387 1.453 RESID 31 (F): N 118.993 118.993 123.261 -4.268 RESID 31 (F): HA 4.966 4.966 4.527 0.439 RESID 31 (F): C 175.600 175.600 174.308 1.292 RESID 31 (F): CA 56.697 56.697 58.281 -1.584 RESID 31 (F): CB 41.170 41.170 40.071 1.099 RESID 31 (F): H 8.961 8.961 8.848 0.113 RESID 32 (I): N 124.714 124.714 126.663 -1.949 RESID 32 (I): HA 4.370 4.370 4.524 -0.154 RESID 32 (I): C 175.776 175.776 176.353 -0.577 RESID 32 (I): CA 58.549 58.549 60.650 -2.101 RESID 32 (I): CB 36.035 36.035 42.293 -6.258 RESID 32 (I): H 9.043 9.043 8.237 0.806 RESID 33 (S): N 124.251 124.251 115.238 9.013 RESID 33 (S): HA 4.630 4.630 4.153 0.477 RESID 33 (S): C 175.353 175.353 174.414 0.939 RESID 33 (S): CA 59.396 59.396 58.356 1.040 RESID 33 (S): H 9.128 9.128 8.109 1.019 RESID 34 (Y): N 114.956 114.956 116.679 -1.723 RESID 34 (Y): HA 4.848 4.848 4.233 0.615 RESID 34 (Y): C 172.582 172.582 175.707 -3.125 RESID 34 (Y): CA 57.122 57.122 59.054 -1.932 RESID 34 (Y): CB 40.260 40.260 37.040 3.220 RESID 34 (Y): H 7.457 7.457 8.742 -1.285 RESID 35 (K): N 122.237 122.237 115.349 6.888 RESID 35 (K): HA 4.599 4.599 3.676 0.923 RESID 35 (K): C 175.174 175.174 174.680 0.494 RESID 35 (K): CA 55.747 55.747 56.126 -0.379 RESID 35 (K): H 8.697 8.697 8.506 0.191 RESID 36 (H): N 127.413 127.413 117.344 10.069 RESID 36 (H): HA 4.652 4.652 4.811 -0.159 RESID 36 (H): C 175.918 175.918 173.805 2.113 RESID 36 (H): CA 58.334 58.334 54.667 3.667 RESID 36 (H): CB 32.782 32.782 31.926 0.856 RESID 36 (H): H 8.122 8.122 7.698 0.424 RESID 37 (G): N 105.500 105.500 109.016 -3.516 RESID 37 (G): C 174.073 174.073 174.261 -0.188 RESID 37 (G): CA 43.784 43.784 43.968 -0.184 RESID 37 (G): H 8.000 8.000 9.298 -1.298 RESID 38 (Q): N 114.228 114.228 123.356 -9.128 RESID 38 (Q): HA 4.091 4.091 4.728 -0.637 RESID 38 (Q): C 175.546 175.546 174.836 0.710 RESID 38 (Q): CA 56.938 56.938 55.598 1.340 RESID 38 (Q): CB 27.560 27.560 26.723 0.837 RESID 38 (Q): H 9.025 9.025 7.843 1.182 RESID 39 (G): N 104.000 104.000 116.238 -12.238 RESID 39 (G): C 174.892 174.892 172.690 2.202 RESID 39 (G): CA 45.610 45.610 42.959 2.651 RESID 39 (G): H 8.664 8.664 8.971 -0.307 RESID 40 (W): N 120.355 120.355 120.118 0.237 RESID 40 (W): HA 5.251 5.251 5.486 -0.235 RESID 40 (W): C 175.702 175.702 176.168 -0.466 RESID 40 (W): CA 56.599 56.599 54.720 1.879 RESID 40 (W): CB 33.358 33.358 33.057 0.301 RESID 40 (W): H 7.938 7.938 8.235 -0.297 RESID 41 (L): N 121.736 121.736 122.245 -0.509 RESID 41 (L): HA 4.967 4.967 4.103 0.864 RESID 41 (L): C 174.893 174.893 177.646 -2.753 RESID 41 (L): CA 52.939 52.939 54.689 -1.750 RESID 41 (L): CB 44.656 44.656 43.227 1.429 RESID 41 (L): H 9.626 9.626 8.651 0.975 RESID 42 (V): N 120.248 120.248 118.167 2.081 RESID 42 (V): HA 4.108 4.108 3.783 0.325 RESID 42 (V): C 173.905 173.905 177.534 -3.629 RESID 42 (V): CA 63.299 63.299 64.710 -1.411 RESID 42 (V): CB 31.762 31.762 31.772 -0.010 RESID 42 (V): H 8.593 8.593 8.616 -0.023 RESID 43 (A): N 130.238 130.238 120.072 10.166 RESID 43 (A): HA 5.489 5.489 4.114 1.375 RESID 43 (A): C 174.736 174.736 178.205 -3.469 RESID 43 (A): CA 49.698 49.698 53.658 -3.960 RESID 43 (A): CB 25.126 25.126 19.310 5.816 RESID 43 (A): H 9.080 9.080 8.018 1.062 RESID 44 (E): N 118.066 118.066 118.184 -0.118 RESID 44 (E): HA 5.370 5.370 4.157 1.213 RESID 44 (E): C 176.343 176.343 176.130 0.213 RESID 44 (E): CA 53.914 53.914 57.385 -3.471 RESID 44 (E): H 9.055 9.055 7.792 1.263 RESID 45 (N): N 118.721 118.721 117.346 1.375 RESID 45 (N): HA 4.820 4.820 4.755 0.065 RESID 45 (N): C 175.581 175.581 174.509 1.072 RESID 45 (N): CA 52.001 52.001 53.413 -1.412 RESID 45 (N): CB 37.767 37.767 39.189 -1.422 RESID 45 (N): H 8.342 8.342 8.079 0.263 RESID 46 (E): N 120.491 120.491 122.961 -2.470 RESID 46 (E): HA 3.950 3.950 4.534 -0.584 RESID 46 (E): C 177.658 177.658 174.895 2.763 RESID 46 (E): CA 60.138 60.138 55.713 4.425 RESID 46 (E): CB 29.508 29.508 30.920 -1.412 RESID 46 (E): H 8.521 8.521 7.877 0.644 RESID 47 (S): N 109.172 109.172 122.461 -13.289 RESID 47 (S): HA 4.376 4.376 5.083 -0.707 RESID 47 (S): C 175.760 175.760 173.732 2.028 RESID 47 (S): CA 58.349 58.349 56.982 1.367 RESID 47 (S): CB 63.906 63.906 66.565 -2.659 RESID 47 (S): H 8.029 8.029 8.564 -0.535 RESID 48 (G): N 112.365 112.365 109.693 2.672 RESID 48 (G): C 174.289 174.289 171.827 2.462 RESID 48 (G): CA 45.946 45.946 45.494 0.452 RESID 48 (G): H 8.002 8.002 8.866 -0.864 RESID 49 (S): N 116.280 116.280 115.515 0.765 RESID 49 (S): HA 4.387 4.387 5.073 -0.686 RESID 49 (S): C 174.474 174.474 174.527 -0.053 RESID 49 (S): CA 58.778 58.778 57.667 1.111 RESID 49 (S): CB 64.138 64.138 64.749 -0.611 RESID 49 (S): H 8.529 8.529 8.086 0.443 RESID 50 (K): N 122.336 122.336 116.530 5.806 RESID 50 (K): HA 4.677 4.677 5.235 -0.558 RESID 50 (K): C 173.788 173.788 173.994 -0.206 RESID 50 (K): CA 55.921 55.921 52.078 3.843 RESID 50 (K): CB 36.662 36.662 35.528 1.134 RESID 50 (K): H 7.879 7.879 9.423 -1.544 RESID 51 (T): HA 5.465 5.465 4.056 1.409 RESID 51 (T): C 173.478 173.478 174.079 -0.601 RESID 51 (T): CA 59.703 59.703 61.499 -1.796 RESID 51 (T): CB 71.505 71.505 69.060 2.445 RESID 52 (G): N 110.609 110.609 111.122 -0.513 RESID 52 (G): C 170.386 170.386 175.954 -5.568 RESID 52 (G): CA 45.377 45.377 46.946 -1.569 RESID 52 (G): H 9.039 9.039 8.529 0.510 RESID 53 (L): N 120.239 120.239 119.235 1.004 RESID 53 (L): HA 5.199 5.199 4.300 0.899 RESID 53 (L): C 177.929 177.929 176.772 1.157 RESID 53 (L): CA 54.618 54.618 56.053 -1.435 RESID 53 (L): CB 44.044 44.044 41.148 2.896 RESID 53 (L): H 9.169 9.169 8.414 0.755 RESID 54 (V): N 111.925 111.925 116.786 -4.861 RESID 54 (V): HA 4.840 4.840 4.454 0.386 RESID 54 (V): C 172.319 172.319 174.714 -2.395 RESID 54 (V): CA 57.190 57.190 60.690 -3.500 RESID 54 (V): CB 34.202 34.202 33.270 0.932 RESID 54 (V): H 9.191 9.191 7.638 1.553 RESID 55 (P): HA 4.113 4.113 5.448 -1.335 RESID 55 (P): C 178.107 178.107 176.139 1.968 RESID 55 (P): CA 61.036 61.036 59.107 1.929 RESID 55 (P): CB 31.430 31.430 35.129 -3.699 RESID 56 (E): N 126.923 126.923 120.523 6.400 RESID 56 (E): HA 3.756 3.756 4.576 -0.820 RESID 56 (E): C 177.586 177.586 175.988 1.598 RESID 56 (E): CA 59.052 59.052 55.083 3.969 RESID 56 (E): CB 30.213 30.213 31.224 -1.011 RESID 56 (E): H 8.503 8.503 8.674 -0.171 RESID 57 (E): N 113.138 113.138 127.638 -14.500 RESID 57 (E): HA 4.335 4.335 4.319 0.016 RESID 57 (E): C 175.950 175.950 177.105 -1.155 RESID 57 (E): CA 57.634 57.634 58.175 -0.541 RESID 57 (E): CB 29.815 29.815 29.449 0.366 RESID 57 (E): H 8.743 8.743 8.948 -0.205 RESID 58 (F): N 116.994 116.994 124.282 -7.288 RESID 58 (F): HA 4.787 4.787 4.667 0.120 RESID 58 (F): C 174.773 174.773 174.786 -0.013 RESID 58 (F): CB 38.671 38.671 40.321 -1.650 RESID 58 (F): H 8.002 8.002 7.957 0.045 RESID 59 (V): N 110.037 110.037 122.905 -12.868 RESID 59 (V): HA 5.410 5.410 4.490 0.920 RESID 59 (V): C 173.781 173.781 174.233 -0.452 RESID 59 (V): CA 57.922 57.922 59.788 -1.866 RESID 59 (V): CB 35.172 35.172 34.291 0.881 RESID 59 (V): H 7.328 7.328 8.295 -0.967 RESID 60 (S): HA 4.711 4.711 4.459 0.252 RESID 60 (S): C 174.901 174.901 174.084 0.817 RESID 60 (S): CA 55.416 55.416 59.321 -3.905 RESID 60 (S): CB 64.846 64.846 63.776 1.070 RESID 61 (Y): N 126.709 126.709 117.266 9.443 RESID 61 (Y): HA 4.574 4.574 4.681 -0.107 RESID 61 (Y): C 176.232 176.232 174.421 1.811 RESID 61 (Y): CA 59.240 59.240 58.083 1.157 RESID 61 (Y): CB 37.986 37.986 38.652 -0.666 RESID 61 (Y): H 8.560 8.560 8.293 0.267 RESID 62 (I): N 122.059 122.059 115.591 6.468 RESID 62 (I): HA 4.243 4.243 4.935 -0.692 RESID 62 (I): C 175.812 175.812 174.699 1.113 RESID 62 (I): CA 60.630 60.630 59.979 0.651 RESID 62 (I): CB 39.160 39.160 40.997 -1.837 RESID 62 (I): H 8.303 8.303 7.765 0.538 N HA C CA CB H RESID 3 (F): -1.608 -0.729 1.015 0.964 -1.095 -0.481 RESID 4 (I): 6.830 -0.426 2.361 1.275 -2.144 -0.989 RESID 5 (P): 2.500 -1.254 1.030 3.133 -5.200 -0.395 RESID 6 (S): -6.590 -0.396 -1.167 0.714 3.280 0.383 RESID 7 (R): 0.812 1.023 -0.508 -1.290 2.495 -0.758 RESID 8 (A): 8.350 0.786 -2.340 1.169 2.054 2.089 RESID 9 (A): -2.829 -0.750 0.076 -4.969 2.962 0.426 RESID 10 (P): 0.958 -0.440 3.554 0.466 -3.284 0.525 RESID 11 (K): 1.414 0.047 1.372 5.750 0.416 0.427 RESID 12 (P): ----- -0.594 -0.740 ----- 3.014 ----- RESID 13 (P): -3.874 -0.037 0.148 0.611 -0.325 -0.300 RESID 14 (S): 2.807 -0.276 -2.799 -0.981 2.814 0.564 RESID 15 (E): 9.957 0.316 -2.782 -6.002 0.710 -0.339 RESID 16 (A): ----- -0.011 1.098 0.101 2.425 0.325 RESID 17 (E): -0.072 -0.318 0.408 0.263 -0.412 1.553 RESID 18 (N): -5.471 -0.239 0.797 -0.248 2.104 -1.554 RESID 19 (D): -0.216 -0.466 0.266 2.300 -1.238 0.322 RESID 20 (N): -3.674 -0.369 0.463 ----- -5.777 -1.092 RESID 21 (E): -3.187 0.177 0.022 -0.396 0.123 -0.861 RESID 22 (L): 0.192 0.485 -4.749 -3.027 2.801 -0.030 RESID 23 (R): -4.212 0.332 0.436 1.383 ----- -0.878 RESID 24 (L): -0.380 0.402 0.380 -1.247 2.742 0.380 RESID 25 (A): 3.790 0.326 0.248 -0.742 0.951 0.508 RESID 26 (E): 4.933 -1.721 2.866 5.397 -3.669 0.009 RESID 27 (G): 6.916 ----- -0.246 1.756 ----- 0.380 RESID 28 (D): -3.232 -0.145 -2.010 2.461 3.710 -0.284 RESID 29 (I): -8.032 0.871 1.090 -6.476 -1.565 -0.120 RESID 30 (V): 4.535 0.511 0.147 -2.621 2.596 1.453 RESID 31 (F): -4.268 0.439 1.292 -1.584 1.099 0.113 RESID 32 (I): -1.949 -0.154 -0.577 -2.101 -6.258 0.806 RESID 33 (S): 9.013 0.477 0.939 1.040 ----- 1.019 RESID 34 (Y): -1.723 0.615 -3.125 -1.932 3.220 -1.285 RESID 35 (K): 6.888 0.923 0.494 -0.379 ----- 0.191 RESID 36 (H): 10.069 -0.159 2.113 3.667 0.856 0.424 RESID 37 (G): -3.516 ----- -0.188 -0.184 ----- -1.298 RESID 38 (Q): -9.128 -0.637 0.710 1.340 0.837 1.182 RESID 39 (G): -12.238 ----- 2.202 2.651 ----- -0.307 RESID 40 (W): 0.237 -0.235 -0.466 1.879 0.301 -0.297 RESID 41 (L): -0.509 0.864 -2.753 -1.750 1.429 0.975 RESID 42 (V): 2.081 0.325 -3.629 -1.411 -0.010 -0.023 RESID 43 (A): 10.166 1.375 -3.469 -3.960 5.816 1.062 RESID 44 (E): -0.118 1.213 0.213 -3.471 ----- 1.263 RESID 45 (N): 1.375 0.065 1.072 -1.412 -1.422 0.263 RESID 46 (E): -2.470 -0.584 2.763 4.425 -1.412 0.644 RESID 47 (S): -13.289 -0.707 2.028 1.367 -2.659 -0.535 RESID 48 (G): 2.672 ----- 2.462 0.452 ----- -0.864 RESID 49 (S): 0.765 -0.686 -0.053 1.111 -0.611 0.443 RESID 50 (K): 5.806 -0.558 -0.206 3.843 1.134 -1.544 RESID 51 (T): ----- 1.409 -0.601 -1.796 2.445 ----- RESID 52 (G): -0.513 ----- -5.568 -1.569 ----- 0.510 RESID 53 (L): 1.004 0.899 1.157 -1.435 2.896 0.755 RESID 54 (V): -4.861 0.386 -2.395 -3.500 0.932 1.553 RESID 55 (P): ----- -1.335 1.968 1.929 -3.699 ----- RESID 56 (E): 6.400 -0.820 1.598 3.969 -1.011 -0.171 RESID 57 (E): -14.500 0.016 -1.155 -0.541 0.366 -0.205 RESID 58 (F): -7.288 0.120 -0.013 ----- -1.650 0.045 RESID 59 (V): -12.868 0.920 -0.452 -1.866 0.881 -0.967 RESID 60 (S): ----- 0.252 0.817 -3.905 1.070 ----- RESID 61 (Y): 9.443 -0.107 1.811 1.157 -0.666 0.267 RESID 62 (I): 6.468 -0.692 1.113 0.651 -1.837 0.538 DATA CS_STAT_INFO N RMS: 6.003 ppm Count: 56 Average Difference: 0.089 +/- 6.056 ppm DATA CS_STAT_INFO HA RMS: 0.649 ppm Count: 79 Average Difference: 0.056 +/- 0.651 ppm DATA CS_STAT_INFO C RMS: 1.859 ppm Count: 61 Average Difference: -0.015 +/- 1.874 ppm DATA CS_STAT_INFO CA RMS: 2.585 ppm Count: 58 Average Difference: 0.059 +/- 2.607 ppm DATA CS_STAT_INFO CB RMS: 2.516 ppm Count: 52 Average Difference: -0.233 +/- 2.529 ppm DATA CS_STAT_INFO HN RMS: 0.824 ppm Count: 65 Average Difference: -0.149 +/- 0.817 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.410 125.410 124.014 1.396 RESID 2 (K): HA 4.118 4.118 4.599 -0.481 RESID 2 (K): C 176.439 176.439 176.113 0.326 RESID 2 (K): CA 51.573 51.573 50.927 0.646 RESID 2 (K): CB 20.200 20.200 20.912 -0.712 RESID 2 (K): H 8.079 8.079 7.797 0.282 RESID 3 (F): N 123.092 123.092 125.089 -1.997 RESID 3 (F): HA 4.421 4.421 5.125 -0.704 RESID 3 (F): C 175.856 175.856 174.834 1.022 RESID 3 (F): CA 61.665 61.665 60.830 0.835 RESID 3 (F): CB 38.611 38.611 39.483 -0.872 RESID 3 (F): H 8.251 8.251 8.817 -0.566 RESID 4 (I): N 125.149 125.149 118.683 6.466 RESID 4 (I): HA 4.215 4.215 4.638 -0.423 RESID 4 (I): C 175.190 175.190 172.808 2.382 RESID 4 (I): CA 62.779 62.779 61.529 1.250 RESID 4 (I): CB 33.532 33.532 35.679 -2.147 RESID 4 (I): H 7.775 7.775 8.854 -1.079 RESID 5 (P): N 121.258 121.258 118.843 2.415 RESID 5 (P): HA 3.759 3.759 4.995 -1.236 RESID 5 (P): C 174.455 174.455 173.431 1.024 RESID 5 (P): CA 53.340 53.340 50.212 3.128 RESID 5 (P): CB 37.870 37.870 43.140 -5.270 RESID 5 (P): H 8.238 8.238 8.447 -0.209 RESID 6 (S): N 118.930 118.930 125.894 -6.964 RESID 6 (S): HA 4.439 4.439 4.805 -0.366 RESID 6 (S): C 174.756 174.756 175.981 -1.225 RESID 6 (S): CA 55.269 55.269 54.632 0.637 RESID 6 (S): CB 31.970 31.970 28.574 3.396 RESID 6 (S): H 9.042 9.042 8.677 0.365 RESID 7 (R): N 124.908 124.908 126.320 -1.412 RESID 7 (R): HA 4.998 4.998 3.920 1.078 RESID 7 (R): C 175.313 175.313 175.706 -0.393 RESID 7 (R): CA 56.469 56.469 57.922 -1.452 RESID 7 (R): CB 32.540 32.540 30.051 2.489 RESID 7 (R): H 7.601 7.601 8.666 -1.065 RESID 8 (A): N 126.210 126.210 116.584 9.626 RESID 8 (A): HA 4.990 4.990 4.279 0.711 RESID 8 (A): C 173.314 173.314 176.014 -2.700 RESID 8 (A): CA 50.770 50.770 48.813 1.956 RESID 8 (A): CB 23.215 23.215 21.205 2.010 RESID 8 (A): H 9.198 9.198 7.195 2.003 RESID 9 (A): N 117.480 117.480 119.784 -2.304 RESID 9 (A): HA 3.604 3.604 4.353 -0.749 RESID 9 (A): C 174.805 174.805 174.825 -0.020 RESID 9 (A): CA 57.825 57.825 62.773 -4.948 RESID 9 (A): CB 35.157 35.157 32.135 3.022 RESID 9 (A): H 8.571 8.571 8.059 0.512 RESID 10 (P): N 127.491 127.491 125.656 1.835 RESID 10 (P): HA 4.469 4.469 4.906 -0.437 RESID 10 (P): C 178.703 178.703 175.140 3.563 RESID 10 (P): CA 51.821 51.821 50.901 0.920 RESID 10 (P): CB 20.197 20.197 23.459 -3.261 RESID 10 (P): H 9.208 9.208 8.583 0.625 RESID 11 (K): N 127.224 127.224 125.558 1.666 RESID 11 (K): HA 4.547 4.547 4.450 0.097 RESID 11 (K): C 175.084 175.084 173.812 1.272 RESID 11 (K): CA 55.345 55.345 49.601 5.744 RESID 11 (K): CB 43.437 43.437 43.697 -0.260 RESID 11 (K): H 8.270 8.270 7.943 0.327 RESID 12 (P): HA 3.755 3.755 4.709 -0.954 RESID 12 (P): C 173.503 173.503 174.430 -0.927 RESID 12 (P): CB 42.787 42.787 39.734 3.053 RESID 13 (P): N 117.819 117.819 120.819 -3.000 RESID 13 (P): HA 4.318 4.318 4.550 -0.232 RESID 13 (P): C 175.940 175.940 175.729 0.211 RESID 13 (P): CA 54.569 54.569 53.132 1.437 RESID 13 (P): CB 41.489 41.489 42.158 -0.669 RESID 13 (P): H 8.361 8.361 9.189 -0.828 RESID 14 (S): N 122.300 122.300 119.316 2.984 RESID 14 (S): HA 4.361 4.361 4.644 -0.283 RESID 14 (S): C 172.522 172.522 175.044 -2.522 RESID 14 (S): CA 56.389 56.389 57.414 -1.025 RESID 14 (S): CB 42.864 42.864 41.005 1.859 RESID 14 (S): H 8.138 8.138 7.659 0.479 RESID 15 (E): N 128.991 128.991 117.662 11.329 RESID 15 (E): HA 4.687 4.687 4.321 0.366 RESID 15 (E): C 172.941 172.941 175.400 -2.459 RESID 15 (E): CA 51.415 51.415 57.162 -5.747 RESID 15 (E): CB 30.190 30.190 29.101 1.089 RESID 15 (E): H 8.234 8.234 8.596 -0.362 RESID 16 (A): HA 4.301 4.301 4.359 -0.058 RESID 16 (A): C 177.175 177.175 176.060 1.115 RESID 16 (A): CA 62.599 62.599 62.566 0.034 RESID 16 (A): CB 34.485 34.485 32.755 1.730 RESID 16 (A): H 8.263 8.263 7.829 0.434 RESID 17 (E): N 119.882 119.882 119.756 0.126 RESID 17 (E): HA 4.379 4.379 4.692 -0.313 RESID 17 (E): C 175.065 175.065 175.258 -0.193 RESID 17 (E): CA 55.581 55.581 55.605 -0.024 RESID 17 (E): CB 31.777 31.777 31.904 -0.126 RESID 17 (E): H 8.952 8.952 7.528 1.424 RESID 18 (N): N 114.565 114.565 119.632 -5.067 RESID 18 (N): HA 4.870 4.870 5.153 -0.283 RESID 18 (N): C 175.256 175.256 174.390 0.866 RESID 18 (N): CA 51.950 51.950 51.481 0.469 RESID 18 (N): CB 43.446 43.446 41.840 1.606 RESID 18 (N): H 7.177 7.177 8.953 -1.776 RESID 19 (D): N 120.622 120.622 121.930 -1.308 RESID 19 (D): HA 4.512 4.512 4.968 -0.456 RESID 19 (D): C 175.848 175.848 175.680 0.168 RESID 19 (D): CA 56.450 56.450 54.104 2.346 RESID 19 (D): CB 40.659 40.659 41.770 -1.111 RESID 19 (D): H 8.753 8.753 8.420 0.333 RESID 20 (N): N 115.197 115.197 118.718 -3.521 RESID 20 (N): HA 4.765 4.765 5.117 -0.352 RESID 20 (N): C 174.017 174.017 173.527 0.490 RESID 20 (N): CB 37.418 37.418 43.226 -5.808 RESID 20 (N): H 8.124 8.124 9.155 -1.031 RESID 21 (E): N 119.591 119.591 123.009 -3.418 RESID 21 (E): HA 4.849 4.849 4.679 0.170 RESID 21 (E): C 174.638 174.638 174.697 -0.059 RESID 21 (E): CA 54.545 54.545 54.895 -0.350 RESID 21 (E): CB 31.708 31.708 31.581 0.127 RESID 21 (E): H 7.453 7.453 8.317 -0.864 RESID 22 (L): N 126.694 126.694 126.633 0.061 RESID 22 (L): HA 4.355 4.355 3.887 0.468 RESID 22 (L): C 173.258 173.258 178.023 -4.765 RESID 22 (L): CA 53.448 53.448 56.494 -3.046 RESID 22 (L): CB 44.350 44.350 41.547 2.803 RESID 22 (L): H 8.765 8.765 8.844 -0.079 RESID 23 (R): N 123.640 123.640 128.004 -4.364 RESID 23 (R): HA 4.176 4.176 3.849 0.327 RESID 23 (R): C 176.038 176.038 175.728 0.310 RESID 23 (R): CA 57.119 57.119 55.720 1.399 RESID 23 (R): H 8.023 8.023 8.972 -0.949 RESID 24 (L): N 122.047 122.047 122.249 -0.202 RESID 24 (L): HA 4.926 4.926 4.427 0.499 RESID 24 (L): C 176.320 176.320 175.848 0.472 RESID 24 (L): CA 53.589 53.589 55.276 -1.687 RESID 24 (L): CB 45.841 45.841 42.908 2.933 RESID 24 (L): H 8.686 8.686 8.068 0.618 RESID 25 (A): N 127.826 127.826 123.139 4.687 RESID 25 (A): HA 5.050 5.050 4.668 0.382 RESID 25 (A): C 176.497 176.497 176.695 -0.198 RESID 25 (A): CA 49.736 49.736 50.743 -1.007 RESID 25 (A): CB 20.767 20.767 19.414 1.353 RESID 25 (A): H 8.747 8.747 8.440 0.307 RESID 26 (E): N 121.396 121.396 117.196 4.200 RESID 26 (E): HA 3.191 3.191 4.931 -1.740 RESID 26 (E): C 177.095 177.095 174.248 2.847 RESID 26 (E): CA 58.455 58.455 53.416 5.039 RESID 26 (E): CB 29.440 29.440 33.578 -4.138 RESID 26 (E): H 8.756 8.756 8.777 -0.021 RESID 27 (G): N 115.237 115.237 108.791 6.446 RESID 27 (G): C 174.571 174.571 174.733 -0.162 RESID 27 (G): CA 44.776 44.776 42.830 1.946 RESID 27 (G): H 8.878 8.878 8.468 0.410 RESID 28 (D): N 122.805 122.805 126.157 -3.352 RESID 28 (D): HA 4.482 4.482 4.655 -0.173 RESID 28 (D): C 174.781 174.781 176.993 -2.212 RESID 28 (D): CA 55.493 55.493 53.138 2.356 RESID 28 (D): CB 41.734 41.734 38.020 3.714 RESID 28 (D): H 8.655 8.655 8.966 -0.311 RESID 29 (I): N 120.912 120.912 129.192 -8.280 RESID 29 (I): HA 4.909 4.909 4.068 0.841 RESID 29 (I): C 176.392 176.392 175.336 1.056 RESID 29 (I): CA 58.935 58.935 65.218 -6.283 RESID 29 (I): CB 37.610 37.610 39.159 -1.549 RESID 29 (I): H 8.484 8.484 8.662 -0.178 RESID 30 (V): N 118.766 118.766 113.233 5.533 RESID 30 (V): HA 4.844 4.844 4.335 0.509 RESID 30 (V): C 173.455 173.455 172.957 0.498 RESID 30 (V): CA 58.135 58.135 60.648 -2.513 RESID 30 (V): CB 35.470 35.470 32.487 2.983 RESID 30 (V): H 8.840 8.840 7.453 1.387 RESID 31 (F): N 118.993 118.993 122.813 -3.820 RESID 31 (F): HA 4.966 4.966 4.599 0.367 RESID 31 (F): C 175.600 175.600 174.859 0.741 RESID 31 (F): CA 56.697 56.697 57.805 -1.108 RESID 31 (F): CB 41.170 41.170 39.875 1.295 RESID 31 (F): H 8.961 8.961 8.681 0.280 RESID 32 (I): N 124.714 124.714 126.668 -1.954 RESID 32 (I): HA 4.370 4.370 4.495 -0.125 RESID 32 (I): C 175.776 175.776 175.727 0.049 RESID 32 (I): CA 58.549 58.549 60.416 -1.867 RESID 32 (I): CB 36.035 36.035 41.630 -5.595 RESID 32 (I): H 9.043 9.043 8.259 0.784 RESID 33 (S): N 124.251 124.251 115.282 8.969 RESID 33 (S): HA 4.630 4.630 4.140 0.490 RESID 33 (S): C 175.353 175.353 174.483 0.870 RESID 33 (S): CA 59.396 59.396 58.551 0.845 RESID 33 (S): H 9.128 9.128 8.035 1.093 RESID 34 (Y): N 114.956 114.956 116.820 -1.864 RESID 34 (Y): HA 4.848 4.848 4.288 0.560 RESID 34 (Y): C 172.582 172.582 175.935 -3.353 RESID 34 (Y): CA 57.122 57.122 59.060 -1.938 RESID 34 (Y): CB 40.260 40.260 36.468 3.792 RESID 34 (Y): H 7.457 7.457 8.723 -1.266 RESID 35 (K): N 122.237 122.237 115.210 7.027 RESID 35 (K): HA 4.599 4.599 3.640 0.959 RESID 35 (K): C 175.174 175.174 174.660 0.514 RESID 35 (K): CA 55.747 55.747 56.246 -0.499 RESID 35 (K): H 8.697 8.697 8.544 0.153 RESID 36 (H): N 127.413 127.413 117.323 10.090 RESID 36 (H): HA 4.652 4.652 4.808 -0.156 RESID 36 (H): C 175.918 175.918 173.802 2.116 RESID 36 (H): CA 58.334 58.334 54.613 3.721 RESID 36 (H): CB 32.782 32.782 31.972 0.810 RESID 36 (H): H 8.122 8.122 7.709 0.413 RESID 37 (G): N 105.500 105.500 108.847 -3.347 RESID 37 (G): C 174.073 174.073 174.267 -0.194 RESID 37 (G): CA 43.784 43.784 44.059 -0.275 RESID 37 (G): H 8.000 8.000 9.236 -1.236 RESID 38 (Q): N 114.228 114.228 123.842 -9.614 RESID 38 (Q): HA 4.091 4.091 4.695 -0.604 RESID 38 (Q): C 175.546 175.546 174.731 0.815 RESID 38 (Q): CA 56.938 56.938 56.203 0.736 RESID 38 (Q): CB 27.560 27.560 27.887 -0.327 RESID 38 (Q): H 9.025 9.025 7.836 1.189 RESID 39 (G): N 104.000 104.000 115.832 -11.832 RESID 39 (G): C 174.892 174.892 172.635 2.257 RESID 39 (G): CA 45.610 45.610 42.847 2.763 RESID 39 (G): H 8.664 8.664 8.809 -0.145 RESID 40 (W): N 120.355 120.355 120.808 -0.453 RESID 40 (W): HA 5.251 5.251 5.405 -0.154 RESID 40 (W): C 175.702 175.702 176.114 -0.412 RESID 40 (W): CA 56.599 56.599 54.761 1.838 RESID 40 (W): CB 33.358 33.358 32.888 0.470 RESID 40 (W): H 7.938 7.938 8.255 -0.317 RESID 41 (L): N 121.736 121.736 122.195 -0.459 RESID 41 (L): HA 4.967 4.967 4.132 0.835 RESID 41 (L): C 174.893 174.893 177.647 -2.754 RESID 41 (L): CA 52.939 52.939 54.576 -1.637 RESID 41 (L): CB 44.656 44.656 43.352 1.304 RESID 41 (L): H 9.626 9.626 8.425 1.201 RESID 42 (V): N 120.248 120.248 118.393 1.855 RESID 42 (V): HA 4.108 4.108 3.795 0.313 RESID 42 (V): C 173.905 173.905 177.418 -3.513 RESID 42 (V): CA 63.299 63.299 64.672 -1.373 RESID 42 (V): CB 31.762 31.762 31.802 -0.040 RESID 42 (V): H 8.593 8.593 8.591 0.002 RESID 43 (A): N 130.238 130.238 120.037 10.201 RESID 43 (A): HA 5.489 5.489 4.135 1.354 RESID 43 (A): C 174.736 174.736 178.470 -3.734 RESID 43 (A): CA 49.698 49.698 53.838 -4.140 RESID 43 (A): CB 25.126 25.126 19.245 5.881 RESID 43 (A): H 9.080 9.080 8.112 0.968 RESID 44 (E): N 118.066 118.066 119.739 -1.673 RESID 44 (E): HA 5.370 5.370 4.195 1.175 RESID 44 (E): C 176.343 176.343 175.820 0.523 RESID 44 (E): CA 53.914 53.914 57.134 -3.220 RESID 44 (E): H 9.055 9.055 7.639 1.416 RESID 45 (N): N 118.721 118.721 117.653 1.068 RESID 45 (N): HA 4.820 4.820 4.836 -0.016 RESID 45 (N): C 175.581 175.581 174.741 0.840 RESID 45 (N): CA 52.001 52.001 53.016 -1.015 RESID 45 (N): CB 37.767 37.767 38.985 -1.218 RESID 45 (N): H 8.342 8.342 8.100 0.242 RESID 46 (E): N 120.491 120.491 121.087 -0.596 RESID 46 (E): HA 3.950 3.950 4.615 -0.665 RESID 46 (E): C 177.658 177.658 174.755 2.903 RESID 46 (E): CA 60.138 60.138 55.727 4.411 RESID 46 (E): CB 29.508 29.508 31.893 -2.385 RESID 46 (E): H 8.521 8.521 7.848 0.673 RESID 47 (S): N 109.172 109.172 120.414 -11.242 RESID 47 (S): HA 4.376 4.376 5.037 -0.661 RESID 47 (S): C 175.760 175.760 173.687 2.073 RESID 47 (S): CA 58.349 58.349 57.145 1.204 RESID 47 (S): CB 63.906 63.906 66.546 -2.639 RESID 47 (S): H 8.029 8.029 8.581 -0.552 RESID 48 (G): N 112.365 112.365 111.735 0.630 RESID 48 (G): C 174.289 174.289 171.873 2.416 RESID 48 (G): CA 45.946 45.946 45.017 0.929 RESID 48 (G): H 8.002 8.002 8.954 -0.952 RESID 49 (S): N 116.280 116.280 115.215 1.065 RESID 49 (S): HA 4.387 4.387 5.045 -0.658 RESID 49 (S): C 174.474 174.474 174.212 0.262 RESID 49 (S): CA 58.778 58.778 57.656 1.122 RESID 49 (S): CB 64.138 64.138 64.647 -0.509 RESID 49 (S): H 8.529 8.529 8.122 0.407 RESID 50 (K): N 122.336 122.336 118.215 4.121 RESID 50 (K): HA 4.677 4.677 5.131 -0.454 RESID 50 (K): C 173.788 173.788 173.944 -0.156 RESID 50 (K): CA 55.921 55.921 51.733 4.188 RESID 50 (K): CB 36.662 36.662 34.908 1.754 RESID 50 (K): H 7.879 7.879 9.286 -1.407 RESID 51 (T): HA 5.465 5.465 4.050 1.415 RESID 51 (T): C 173.478 173.478 174.145 -0.667 RESID 51 (T): CA 59.703 59.703 61.339 -1.636 RESID 51 (T): CB 71.505 71.505 69.147 2.358 RESID 52 (G): N 110.609 110.609 111.194 -0.585 RESID 52 (G): C 170.386 170.386 175.927 -5.541 RESID 52 (G): CA 45.377 45.377 46.978 -1.601 RESID 52 (G): H 9.039 9.039 8.518 0.521 RESID 53 (L): N 120.239 120.239 119.728 0.511 RESID 53 (L): HA 5.199 5.199 4.287 0.912 RESID 53 (L): C 177.929 177.929 176.159 1.770 RESID 53 (L): CA 54.618 54.618 55.731 -1.113 RESID 53 (L): CB 44.044 44.044 41.131 2.913 RESID 53 (L): H 9.169 9.169 8.529 0.640 RESID 54 (V): N 111.925 111.925 115.567 -3.642 RESID 54 (V): HA 4.840 4.840 4.485 0.355 RESID 54 (V): C 172.319 172.319 174.534 -2.215 RESID 54 (V): CA 57.190 57.190 60.911 -3.721 RESID 54 (V): CB 34.202 34.202 33.773 0.430 RESID 54 (V): H 9.191 9.191 7.545 1.645 RESID 55 (P): HA 4.113 4.113 5.408 -1.295 RESID 55 (P): C 178.107 178.107 176.219 1.888 RESID 55 (P): CA 61.036 61.036 59.021 2.015 RESID 55 (P): CB 31.430 31.430 34.638 -3.208 RESID 56 (E): N 126.923 126.923 120.418 6.505 RESID 56 (E): HA 3.756 3.756 4.628 -0.872 RESID 56 (E): C 177.586 177.586 176.168 1.418 RESID 56 (E): CA 59.052 59.052 55.015 4.037 RESID 56 (E): CB 30.213 30.213 31.261 -1.048 RESID 56 (E): H 8.503 8.503 8.695 -0.192 RESID 57 (E): N 113.138 113.138 127.813 -14.675 RESID 57 (E): HA 4.335 4.335 4.279 0.056 RESID 57 (E): C 175.950 175.950 177.121 -1.171 RESID 57 (E): CA 57.634 57.634 58.118 -0.484 RESID 57 (E): CB 29.815 29.815 29.540 0.275 RESID 57 (E): H 8.743 8.743 8.974 -0.231 RESID 58 (F): N 116.994 116.994 123.736 -6.742 RESID 58 (F): HA 4.787 4.787 4.658 0.129 RESID 58 (F): C 174.773 174.773 174.847 -0.074 RESID 58 (F): CB 38.671 38.671 40.134 -1.463 RESID 58 (F): H 8.002 8.002 8.076 -0.074 RESID 59 (V): N 110.037 110.037 123.463 -13.426 RESID 59 (V): HA 5.410 5.410 4.520 0.890 RESID 59 (V): C 173.781 173.781 174.195 -0.414 RESID 59 (V): CA 57.922 57.922 59.529 -1.607 RESID 59 (V): CB 35.172 35.172 32.323 2.849 RESID 59 (V): H 7.328 7.328 8.236 -0.907 RESID 60 (S): HA 4.711 4.711 4.441 0.270 RESID 60 (S): C 174.901 174.901 174.209 0.692 RESID 60 (S): CA 55.416 55.416 59.184 -3.768 RESID 60 (S): CB 64.846 64.846 63.708 1.138 RESID 61 (Y): N 126.709 126.709 118.092 8.617 RESID 61 (Y): HA 4.574 4.574 4.760 -0.186 RESID 61 (Y): C 176.232 176.232 174.209 2.023 RESID 61 (Y): CA 59.240 59.240 57.745 1.495 RESID 61 (Y): CB 37.986 37.986 38.817 -0.831 RESID 61 (Y): H 8.560 8.560 8.321 0.239 RESID 62 (I): N 122.059 122.059 120.253 1.806 RESID 62 (I): HA 4.243 4.243 4.409 -0.166 RESID 62 (I): C 175.812 175.812 176.011 -0.199 RESID 62 (I): CA 60.630 60.630 61.077 -0.447 RESID 62 (I): CB 39.160 39.160 38.776 0.384 RESID 62 (I): H 8.303 8.303 7.761 0.542 N HA C CA CB H RESID 3 (F): -1.997 -0.704 1.022 0.835 -0.872 -0.566 RESID 4 (I): 6.466 -0.423 2.382 1.250 -2.147 -1.079 RESID 5 (P): 2.415 -1.236 1.024 3.128 -5.270 -0.209 RESID 6 (S): -6.964 -0.366 -1.225 0.637 3.396 0.365 RESID 7 (R): -1.412 1.078 -0.393 -1.452 2.489 -1.065 RESID 8 (A): 9.626 0.711 -2.700 1.956 2.010 2.003 RESID 9 (A): -2.304 -0.749 -0.020 -4.948 3.022 0.512 RESID 10 (P): 1.835 -0.437 3.563 0.920 -3.261 0.625 RESID 11 (K): 1.666 0.097 1.272 5.744 -0.260 0.327 RESID 12 (P): ----- -0.954 -0.927 ----- 3.053 ----- RESID 13 (P): -3.000 -0.232 0.211 1.437 -0.669 -0.828 RESID 14 (S): 2.984 -0.283 -2.522 -1.025 1.859 0.479 RESID 15 (E): 11.329 0.366 -2.459 -5.747 1.089 -0.362 RESID 16 (A): ----- -0.058 1.115 0.034 1.730 0.434 RESID 17 (E): 0.126 -0.313 -0.193 -0.024 -0.126 1.424 RESID 18 (N): -5.067 -0.283 0.866 0.469 1.606 -1.776 RESID 19 (D): -1.308 -0.456 0.168 2.346 -1.111 0.333 RESID 20 (N): -3.521 -0.352 0.490 ----- -5.808 -1.031 RESID 21 (E): -3.418 0.170 -0.059 -0.350 0.127 -0.864 RESID 22 (L): 0.061 0.468 -4.765 -3.046 2.803 -0.079 RESID 23 (R): -4.364 0.327 0.310 1.399 ----- -0.949 RESID 24 (L): -0.202 0.499 0.472 -1.687 2.933 0.618 RESID 25 (A): 4.687 0.382 -0.198 -1.007 1.353 0.307 RESID 26 (E): 4.200 -1.740 2.847 5.039 -4.138 -0.021 RESID 27 (G): 6.446 ----- -0.162 1.946 ----- 0.410 RESID 28 (D): -3.352 -0.173 -2.212 2.356 3.714 -0.311 RESID 29 (I): -8.280 0.841 1.056 -6.283 -1.549 -0.178 RESID 30 (V): 5.533 0.509 0.498 -2.513 2.983 1.387 RESID 31 (F): -3.820 0.367 0.741 -1.108 1.295 0.280 RESID 32 (I): -1.954 -0.125 0.049 -1.867 -5.595 0.784 RESID 33 (S): 8.969 0.490 0.870 0.845 ----- 1.093 RESID 34 (Y): -1.864 0.560 -3.353 -1.938 3.792 -1.266 RESID 35 (K): 7.027 0.959 0.514 -0.499 ----- 0.153 RESID 36 (H): 10.090 -0.156 2.116 3.721 0.810 0.413 RESID 37 (G): -3.347 ----- -0.194 -0.275 ----- -1.236 RESID 38 (Q): -9.614 -0.604 0.815 0.736 -0.327 1.189 RESID 39 (G): -11.832 ----- 2.257 2.763 ----- -0.145 RESID 40 (W): -0.453 -0.154 -0.412 1.838 0.470 -0.317 RESID 41 (L): -0.459 0.835 -2.754 -1.637 1.304 1.201 RESID 42 (V): 1.855 0.313 -3.513 -1.373 -0.040 0.002 RESID 43 (A): 10.201 1.354 -3.734 -4.140 5.881 0.968 RESID 44 (E): -1.673 1.175 0.523 -3.220 ----- 1.416 RESID 45 (N): 1.068 -0.016 0.840 -1.015 -1.218 0.242 RESID 46 (E): -0.596 -0.665 2.903 4.411 -2.385 0.673 RESID 47 (S): -11.242 -0.661 2.073 1.204 -2.639 -0.552 RESID 48 (G): 0.630 ----- 2.416 0.929 ----- -0.952 RESID 49 (S): 1.065 -0.658 0.262 1.122 -0.509 0.407 RESID 50 (K): 4.121 -0.454 -0.156 4.188 1.754 -1.407 RESID 51 (T): ----- 1.415 -0.667 -1.636 2.358 ----- RESID 52 (G): -0.585 ----- -5.541 -1.601 ----- 0.521 RESID 53 (L): 0.511 0.912 1.770 -1.113 2.913 0.640 RESID 54 (V): -3.642 0.355 -2.215 -3.721 0.430 1.645 RESID 55 (P): ----- -1.295 1.888 2.015 -3.208 ----- RESID 56 (E): 6.505 -0.872 1.418 4.037 -1.048 -0.192 RESID 57 (E): -14.675 0.056 -1.171 -0.484 0.275 -0.231 RESID 58 (F): -6.742 0.129 -0.074 ----- -1.463 -0.074 RESID 59 (V): -13.426 0.890 -0.414 -1.607 2.849 -0.907 RESID 60 (S): ----- 0.270 0.692 -3.768 1.138 ----- RESID 61 (Y): 8.617 -0.186 2.023 1.495 -0.831 0.239 RESID 62 (I): 1.806 -0.166 -0.199 -0.447 0.384 0.542 DATA CS_STAT_INFO N RMS: 5.894 ppm Count: 56 Average Difference: 0.176 +/- 5.945 ppm DATA CS_STAT_INFO HA RMS: 0.648 ppm Count: 79 Average Difference: 0.066 +/- 0.649 ppm DATA CS_STAT_INFO C RMS: 1.864 ppm Count: 61 Average Difference: 0.007 +/- 1.879 ppm DATA CS_STAT_INFO CA RMS: 2.571 ppm Count: 58 Average Difference: 0.001 +/- 2.594 ppm DATA CS_STAT_INFO CB RMS: 2.523 ppm Count: 52 Average Difference: -0.281 +/- 2.531 ppm DATA CS_STAT_INFO HN RMS: 0.836 ppm Count: 65 Average Difference: -0.125 +/- 0.833 ppm