For BMRB entry 18018: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 119.591 2.957 RESID 4 (F): HA 4.683 4.683 4.632 0.051 RESID 4 (F): CA 57.607 57.607 57.121 0.485 RESID 4 (F): CB 38.895 38.895 38.194 0.701 RESID 4 (F): H 8.328 8.328 7.658 0.670 RESID 7 (R): N 121.962 121.962 120.817 1.145 RESID 7 (R): HA 4.256 4.256 4.427 -0.171 RESID 7 (R): C 176.683 176.683 176.236 0.447 RESID 7 (R): CA 57.087 57.087 55.898 1.189 RESID 7 (R): CB 29.362 29.362 30.201 -0.839 RESID 7 (R): H 8.321 8.321 8.543 -0.222 RESID 8 (E): N 121.095 121.095 120.483 0.612 RESID 8 (E): HA 4.251 4.251 4.215 0.036 RESID 8 (E): C 176.964 176.964 177.328 -0.364 RESID 8 (E): CA 56.933 56.933 58.415 -1.482 RESID 8 (E): CB 28.855 28.855 30.291 -1.436 RESID 8 (E): H 8.388 8.388 7.715 0.673 RESID 9 (R): N 121.310 121.310 116.607 4.703 RESID 9 (R): HA 4.340 4.340 4.542 -0.202 RESID 9 (R): C 176.563 176.563 176.321 0.242 RESID 9 (R): CA 56.413 56.413 54.723 1.690 RESID 9 (R): CB 29.669 29.669 30.431 -0.762 RESID 9 (R): H 8.268 8.268 8.177 0.091 RESID 10 (A): N 124.224 124.224 121.016 3.208 RESID 10 (A): HA 4.318 4.318 4.164 0.154 RESID 10 (A): C 178.129 178.129 176.320 1.809 RESID 10 (A): CA 52.947 52.947 52.855 0.092 RESID 10 (A): CB 17.756 17.756 19.051 -1.295 RESID 10 (A): H 8.222 8.222 8.140 0.082 RESID 11 (H): N 118.081 118.081 114.786 3.295 RESID 11 (H): HA 4.699 4.699 4.014 0.685 RESID 11 (H): C 175.013 175.013 176.543 -1.530 RESID 11 (H): CA 56.255 56.255 57.406 -1.151 RESID 11 (H): CB 28.767 28.767 31.261 -2.494 RESID 11 (H): H 8.486 8.486 7.962 0.524 RESID 12 (E): N 121.492 121.492 121.335 0.157 RESID 12 (E): HA 4.278 4.278 4.174 0.104 RESID 12 (E): C 176.808 176.808 176.678 0.130 RESID 12 (E): CA 57.621 57.621 59.182 -1.561 RESID 12 (E): CB 28.853 28.853 29.439 -0.586 RESID 12 (E): H 8.370 8.370 8.839 -0.469 RESID 13 (A): N 123.583 123.583 121.174 2.409 RESID 13 (A): HA 4.304 4.304 4.426 -0.122 RESID 13 (A): C 178.197 178.197 178.325 -0.128 RESID 13 (A): CA 54.051 54.051 53.582 0.469 RESID 13 (A): CB 17.788 17.788 19.386 -1.597 RESID 13 (A): H 8.426 8.426 7.815 0.611 RESID 14 (K): N 119.772 119.772 119.028 0.744 RESID 14 (K): HA 4.218 4.218 3.536 0.682 RESID 14 (K): C 176.757 176.757 177.188 -0.431 RESID 14 (K): CA 57.110 57.110 58.351 -1.241 RESID 14 (K): CB 31.743 31.743 31.890 -0.147 RESID 14 (K): H 8.073 8.073 7.562 0.511 RESID 15 (F): N 118.073 118.073 113.537 4.536 RESID 15 (F): HA 4.444 4.444 4.614 -0.170 RESID 15 (F): C 175.635 175.635 177.447 -1.812 RESID 15 (F): CA 59.001 59.001 56.028 2.973 RESID 15 (F): CB 38.491 38.491 38.801 -0.310 RESID 15 (F): H 7.926 7.926 7.990 -0.064 RESID 16 (A): N 122.453 122.453 123.005 -0.552 RESID 16 (A): HA 4.306 4.306 4.176 0.130 RESID 16 (A): C 177.641 177.641 178.023 -0.382 RESID 16 (A): CA 53.052 53.052 54.399 -1.347 RESID 16 (A): CB 18.021 18.021 18.530 -0.509 RESID 16 (A): H 8.137 8.137 7.650 0.487 RESID 17 (H): N 115.587 115.587 114.137 1.450 RESID 17 (H): HA 4.825 4.825 4.878 -0.053 RESID 17 (H): CA 55.095 55.095 54.252 0.843 RESID 17 (H): CB 28.958 28.958 29.435 -0.477 RESID 17 (H): H 8.051 8.051 7.725 0.326 RESID 18 (D): N 121.432 121.432 120.217 1.215 RESID 18 (D): HA 4.790 4.790 4.212 0.578 RESID 18 (D): CA 53.582 53.582 55.490 -1.909 RESID 18 (D): CB 40.787 40.787 40.074 0.713 RESID 18 (D): H 7.913 7.913 7.788 0.125 RESID 19 (A): N 126.983 126.983 121.510 5.473 RESID 19 (A): HA 4.296 4.296 3.903 0.393 RESID 19 (A): CA 54.047 54.047 54.644 -0.597 RESID 19 (A): CB 17.859 17.859 17.409 0.450 RESID 19 (A): H 8.599 8.599 8.588 0.011 RESID 20 (E): N 119.997 119.997 120.193 -0.196 RESID 20 (E): HA 4.329 4.329 4.178 0.151 RESID 20 (E): CA 58.378 58.378 59.018 -0.640 RESID 20 (E): CB 28.877 28.877 29.770 -0.893 RESID 20 (E): H 8.377 8.377 8.025 0.352 RESID 21 (L): N 122.484 122.484 119.310 3.174 RESID 21 (L): HA 4.163 4.163 3.998 0.165 RESID 21 (L): CA 57.125 57.125 57.738 -0.613 RESID 21 (L): CB 41.030 41.030 41.891 -0.861 RESID 21 (L): H 8.117 8.117 7.632 0.485 RESID 22 (N): N 117.879 117.879 117.702 0.177 RESID 22 (N): HA 4.692 4.692 4.396 0.296 RESID 22 (N): CA 56.338 56.338 56.919 -0.580 RESID 22 (N): CB 40.138 40.138 38.053 2.084 RESID 22 (N): H 8.507 8.507 7.646 0.861 RESID 23 (F): N 121.096 121.096 121.363 -0.267 RESID 23 (F): HA 4.463 4.463 4.212 0.251 RESID 23 (F): CA 60.239 60.239 61.704 -1.465 RESID 23 (F): CB 38.032 38.032 39.226 -1.194 RESID 23 (F): H 8.465 8.465 7.844 0.621 RESID 24 (K): N 120.580 120.580 118.299 2.281 RESID 24 (K): HA 4.171 4.171 3.950 0.221 RESID 24 (K): C 179.309 179.309 178.283 1.026 RESID 24 (K): CA 59.041 59.041 59.157 -0.116 RESID 24 (K): CB 32.387 32.387 32.157 0.230 RESID 24 (K): H 8.427 8.427 7.710 0.717 RESID 25 (A): N 123.682 123.682 120.824 2.858 RESID 25 (A): HA 4.121 4.121 4.068 0.053 RESID 25 (A): C 178.243 178.243 179.015 -0.772 RESID 25 (A): CA 54.465 54.465 54.584 -0.119 RESID 25 (A): CB 17.699 17.699 19.131 -1.432 RESID 25 (A): H 8.768 8.768 7.977 0.791 RESID 26 (E): N 122.051 122.051 119.554 2.497 RESID 26 (E): HA 4.021 4.021 3.906 0.115 RESID 26 (E): C 177.265 177.265 178.235 -0.970 RESID 26 (E): CA 58.461 58.461 59.444 -0.983 RESID 26 (E): CB 28.762 28.762 29.639 -0.877 RESID 26 (E): H 8.532 8.532 8.301 0.231 RESID 27 (A): N 122.124 122.124 116.559 5.565 RESID 27 (A): HA 4.325 4.325 4.165 0.160 RESID 27 (A): C 180.552 180.552 177.604 2.948 RESID 27 (A): CA 54.169 54.169 53.061 1.108 RESID 27 (A): CB 17.109 17.109 18.265 -1.156 RESID 27 (A): H 8.048 8.048 7.621 0.427 RESID 28 (R): N 120.501 120.501 118.451 2.050 RESID 28 (R): HA 4.412 4.412 4.454 -0.042 RESID 28 (R): C 176.309 176.309 177.942 -1.633 RESID 28 (R): CA 55.969 55.969 57.371 -1.402 RESID 28 (R): CB 26.915 26.915 31.247 -4.332 RESID 28 (R): H 8.046 8.046 7.804 0.242 RESID 29 (R): N 122.842 122.842 120.473 2.369 RESID 29 (R): HA 3.698 3.698 3.909 -0.211 RESID 29 (R): CA 59.416 59.416 59.642 -0.227 RESID 29 (R): CB 28.148 28.148 29.145 -0.997 RESID 29 (R): H 8.908 8.908 8.671 0.237 RESID 30 (N): N 120.150 120.150 118.269 1.881 RESID 30 (N): HA 4.634 4.634 4.470 0.164 RESID 30 (N): C 175.888 175.888 177.525 -1.637 RESID 30 (N): CA 55.407 55.407 55.885 -0.478 RESID 30 (N): CB 35.935 35.935 37.795 -1.860 RESID 30 (N): H 8.402 8.402 7.906 0.496 RESID 31 (R): N 123.400 123.400 121.360 2.040 RESID 31 (R): HA 4.282 4.282 4.292 -0.010 RESID 31 (R): C 177.804 177.804 178.351 -0.547 RESID 31 (R): CA 58.950 58.950 58.922 0.028 RESID 31 (R): CB 29.121 29.121 29.722 -0.601 RESID 31 (R): H 7.996 7.996 7.688 0.308 RESID 32 (L): N 119.872 119.872 120.073 -0.201 RESID 32 (L): HA 4.291 4.291 4.331 -0.040 RESID 32 (L): C 180.602 180.602 179.860 0.742 RESID 32 (L): CA 57.246 57.246 58.184 -0.938 RESID 32 (L): CB 41.170 41.170 41.607 -0.437 RESID 32 (L): H 8.742 8.742 7.999 0.743 RESID 33 (L): N 124.468 124.468 119.675 4.793 RESID 33 (L): HA 4.301 4.301 4.249 0.052 RESID 33 (L): C 177.992 177.992 179.101 -1.109 RESID 33 (L): CA 57.015 57.015 58.884 -1.869 RESID 33 (L): CB 42.239 42.239 41.886 0.353 RESID 33 (L): H 9.249 9.249 8.218 1.031 RESID 34 (G): N 109.045 109.045 107.351 1.694 RESID 34 (G): C 174.530 174.530 175.929 -1.399 RESID 34 (G): CA 47.447 47.447 47.766 -0.319 RESID 34 (G): H 8.873 8.873 8.599 0.274 RESID 35 (E): N 123.414 123.414 122.181 1.233 RESID 35 (E): HA 4.177 4.177 4.190 -0.013 RESID 35 (E): C 178.866 178.866 178.636 0.230 RESID 35 (E): CA 59.031 59.031 58.446 0.585 RESID 35 (E): CB 28.963 28.963 29.026 -0.063 RESID 35 (E): H 8.920 8.920 8.389 0.531 RESID 36 (W): N 124.774 124.774 123.232 1.542 RESID 36 (W): HA 4.583 4.583 4.265 0.318 RESID 36 (W): C 177.618 177.618 178.446 -0.828 RESID 36 (W): CA 59.618 59.618 60.617 -0.999 RESID 36 (W): CB 26.594 26.594 29.329 -2.736 RESID 36 (W): H 8.510 8.510 7.623 0.887 RESID 37 (A): N 123.777 123.777 120.974 2.803 RESID 37 (A): HA 3.377 3.377 3.105 0.272 RESID 37 (A): C 177.427 177.427 178.977 -1.550 RESID 37 (A): CA 53.849 53.849 54.394 -0.545 RESID 37 (A): CB 19.046 19.046 17.641 1.405 RESID 37 (A): H 9.122 9.122 8.414 0.708 RESID 38 (A): N 119.259 119.259 119.767 -0.508 RESID 38 (A): HA 3.494 3.494 3.570 -0.076 RESID 38 (A): C 178.670 178.670 179.292 -0.622 RESID 38 (A): CA 54.443 54.443 54.767 -0.324 RESID 38 (A): CB 17.689 17.689 18.202 -0.513 RESID 38 (A): H 8.772 8.772 8.557 0.215 RESID 39 (G): N 104.027 104.027 103.670 0.357 RESID 39 (G): C 177.232 177.232 175.041 2.191 RESID 39 (G): CA 46.422 46.422 45.689 0.733 RESID 39 (G): H 7.733 7.733 7.706 0.027 RESID 40 (L): N 125.448 125.448 119.822 5.626 RESID 40 (L): HA 4.085 4.085 4.297 -0.212 RESID 40 (L): C 178.203 178.203 177.632 0.571 RESID 40 (L): CA 56.718 56.718 55.321 1.397 RESID 40 (L): CB 41.339 41.339 42.659 -1.320 RESID 40 (L): H 7.492 7.492 7.084 0.408 RESID 41 (L): N 117.234 117.234 117.259 -0.025 RESID 41 (L): HA 4.107 4.107 3.891 0.216 RESID 41 (L): C 176.119 176.119 177.854 -1.735 RESID 41 (L): CA 53.882 53.882 56.947 -3.066 RESID 41 (L): CB 41.653 41.653 42.331 -0.678 RESID 41 (L): H 7.676 7.676 7.959 -0.283 RESID 42 (G): N 109.595 109.595 103.100 6.495 RESID 42 (G): C 173.775 173.775 174.846 -1.071 RESID 42 (G): CA 45.248 45.248 44.458 0.790 RESID 42 (G): H 7.869 7.869 7.681 0.188 RESID 43 (K): N 119.965 119.965 121.211 -1.246 RESID 43 (K): HA 4.712 4.712 4.498 0.214 RESID 43 (K): C 175.246 175.246 176.171 -0.925 RESID 43 (K): CA 54.770 54.770 56.254 -1.484 RESID 43 (K): CB 33.771 33.771 33.287 0.484 RESID 43 (K): H 8.079 8.079 7.912 0.167 RESID 44 (T): N 114.199 114.199 109.672 4.527 RESID 44 (T): HA 4.749 4.749 4.498 0.251 RESID 44 (T): C 174.392 174.392 174.364 0.028 RESID 44 (T): CA 58.992 58.992 60.429 -1.437 RESID 44 (T): CB 71.762 71.762 71.929 -0.167 RESID 44 (T): H 8.934 8.934 7.979 0.955 RESID 45 (G): N 109.657 109.657 109.898 -0.241 RESID 45 (G): C 175.330 175.330 174.851 0.479 RESID 45 (G): CA 46.145 46.145 45.894 0.251 RESID 45 (G): H 8.862 8.862 8.434 0.428 RESID 46 (D): N 128.403 128.403 123.054 5.349 RESID 46 (D): HA 4.533 4.533 4.722 -0.189 RESID 46 (D): C 177.343 177.343 177.589 -0.246 RESID 46 (D): CA 56.485 56.485 55.562 0.923 RESID 46 (D): CB 39.878 39.878 41.032 -1.154 RESID 46 (D): H 9.283 9.283 8.531 0.752 RESID 47 (D): N 121.367 121.367 121.531 -0.164 RESID 47 (D): HA 4.636 4.636 4.481 0.155 RESID 47 (D): CA 56.140 56.140 57.546 -1.406 RESID 47 (D): CB 39.976 39.976 40.684 -0.708 RESID 47 (D): H 8.488 8.488 8.002 0.486 RESID 48 (A): N 123.210 123.210 121.509 1.701 RESID 48 (A): HA 3.917 3.917 3.966 -0.049 RESID 48 (A): CA 54.047 54.047 55.305 -1.258 RESID 48 (A): CB 16.642 16.642 18.694 -2.052 RESID 48 (A): H 7.235 7.235 7.572 -0.337 RESID 49 (R): N 120.088 120.088 119.461 0.627 RESID 49 (R): HA 4.108 4.108 4.008 0.100 RESID 49 (R): CA 58.700 58.700 59.009 -0.309 RESID 49 (R): CB 29.565 29.565 30.138 -0.573 RESID 49 (R): H 7.777 7.777 7.913 -0.136 RESID 50 (A): N 120.988 120.988 121.623 -0.635 RESID 50 (A): HA 4.191 4.191 4.101 0.090 RESID 50 (A): CA 54.083 54.083 54.781 -0.698 RESID 50 (A): CB 17.279 17.279 18.425 -1.146 RESID 50 (A): H 8.350 8.350 8.321 0.029 RESID 51 (Y): N 119.264 119.264 118.822 0.442 RESID 51 (Y): HA 4.201 4.201 4.166 0.035 RESID 51 (Y): C 178.335 178.335 176.615 1.720 RESID 51 (Y): CA 61.087 61.087 61.260 -0.173 RESID 51 (Y): CB 37.840 37.840 38.560 -0.720 RESID 51 (Y): H 8.054 8.054 7.983 0.071 RESID 52 (A): N 124.002 124.002 119.667 4.335 RESID 52 (A): HA 3.867 3.867 4.269 -0.402 RESID 52 (A): C 178.352 178.352 177.228 1.124 RESID 52 (A): CA 55.070 55.070 53.684 1.386 RESID 52 (A): CB 16.835 16.835 19.145 -2.311 RESID 52 (A): H 8.611 8.611 7.605 1.006 RESID 53 (L): N 116.323 116.323 116.224 0.099 RESID 53 (L): HA 4.284 4.284 4.588 -0.304 RESID 53 (L): C 177.452 177.452 176.206 1.246 RESID 53 (L): CA 55.862 55.862 54.353 1.509 RESID 53 (L): CB 41.275 41.275 40.551 0.724 RESID 53 (L): H 7.591 7.591 7.534 0.057 RESID 54 (T): N 110.782 110.782 114.821 -4.039 RESID 54 (T): HA 4.392 4.392 4.350 0.042 RESID 54 (T): CA 62.390 62.390 62.906 -0.516 RESID 54 (T): H 7.947 7.947 7.514 0.433 RESID 55 (V): N 123.763 123.763 120.760 3.003 RESID 55 (V): HA 3.882 3.882 3.874 0.008 RESID 55 (V): CA 62.744 62.744 63.656 -0.912 RESID 55 (V): CB 29.871 29.871 30.776 -0.905 RESID 55 (V): H 7.171 7.171 8.251 -1.080 RESID 56 (V): N 118.917 118.917 118.528 0.389 RESID 56 (V): HA 4.390 4.390 4.273 0.117 RESID 56 (V): CA 60.780 60.780 60.598 0.182 RESID 56 (V): CB 33.490 33.490 33.564 -0.074 RESID 56 (V): H 7.409 7.409 7.557 -0.148 RESID 57 (T): N 115.599 115.599 121.884 -6.285 RESID 57 (T): HA 4.532 4.532 3.784 0.748 RESID 57 (T): CA 60.614 60.614 64.608 -3.994 RESID 57 (T): CB 68.892 68.892 68.525 0.367 RESID 57 (T): H 7.916 7.916 8.791 -0.875 RESID 58 (S): N 120.007 120.007 116.576 3.431 RESID 58 (S): HA 4.547 4.547 4.153 0.394 RESID 58 (S): CA 57.770 57.770 59.841 -2.071 RESID 58 (S): CB 63.162 63.162 62.711 0.451 RESID 58 (S): H 8.580 8.580 8.072 0.508 RESID 59 (D): N 122.731 122.731 120.402 2.329 RESID 59 (D): HA 4.690 4.690 4.733 -0.043 RESID 59 (D): CA 53.456 53.456 53.352 0.104 RESID 59 (D): CB 40.748 40.748 41.656 -0.908 RESID 59 (D): H 8.399 8.399 8.289 0.110 RESID 60 (F): HA 4.168 4.168 4.473 -0.305 RESID 60 (F): CA 60.054 60.054 58.522 1.532 RESID 60 (F): CB 35.813 35.813 38.854 -3.041 RESID 63 (P): HA 4.596 4.596 4.700 -0.104 RESID 63 (P): CA 62.948 62.948 62.225 0.723 RESID 63 (P): CB 31.527 31.527 32.990 -1.463 RESID 64 (G): N 110.688 110.688 107.704 2.984 RESID 64 (G): CA 44.670 44.670 45.953 -1.283 RESID 64 (G): H 8.725 8.725 8.393 0.332 RESID 65 (D): N 122.028 122.028 121.788 0.240 RESID 65 (D): HA 4.663 4.663 4.234 0.429 RESID 65 (D): CA 55.765 55.765 57.050 -1.286 RESID 65 (D): CB 40.462 40.462 40.003 0.459 RESID 65 (D): H 8.649 8.649 8.640 0.009 RESID 67 (D): N 120.095 120.095 121.772 -1.677 RESID 67 (D): HA 4.581 4.581 4.510 0.071 RESID 67 (D): CA 56.553 56.553 57.460 -0.907 RESID 67 (D): CB 39.871 39.871 40.891 -1.020 RESID 67 (D): H 8.181 8.181 7.858 0.323 RESID 68 (V): N 123.206 123.206 120.207 2.999 RESID 68 (V): HA 3.817 3.817 3.673 0.144 RESID 68 (V): CA 65.715 65.715 65.706 0.009 RESID 68 (V): CB 31.425 31.425 31.980 -0.555 RESID 68 (V): H 8.014 8.014 7.781 0.233 RESID 69 (F): N 120.318 120.318 120.075 0.243 RESID 69 (F): HA 4.122 4.122 4.236 -0.114 RESID 69 (F): CA 61.742 61.742 62.149 -0.407 RESID 69 (F): CB 38.241 38.241 38.836 -0.595 RESID 69 (F): H 8.501 8.501 7.902 0.599 RESID 70 (R): N 117.820 117.820 119.070 -1.250 RESID 70 (R): HA 3.712 3.712 3.790 -0.078 RESID 70 (R): C 178.813 178.813 178.592 0.221 RESID 70 (R): CA 58.846 58.846 59.689 -0.843 RESID 70 (R): CB 29.782 29.782 29.429 0.353 RESID 70 (R): H 8.598 8.598 8.006 0.592 RESID 71 (K): N 121.726 121.726 120.166 1.560 RESID 71 (K): HA 4.223 4.223 4.075 0.148 RESID 71 (K): C 177.020 177.020 178.491 -1.471 RESID 71 (K): CA 58.490 58.490 58.875 -0.385 RESID 71 (K): CB 31.886 31.886 31.964 -0.078 RESID 71 (K): H 7.658 7.658 8.217 -0.559 RESID 72 (L): N 119.355 119.355 118.715 0.640 RESID 72 (L): HA 4.025 4.025 4.254 -0.229 RESID 72 (L): C 177.378 177.378 178.918 -1.540 RESID 72 (L): CA 56.986 56.986 57.743 -0.757 RESID 72 (L): CB 41.846 41.846 41.820 0.026 RESID 72 (L): H 8.173 8.173 7.908 0.265 RESID 73 (A): N 121.169 121.169 122.874 -1.705 RESID 73 (A): HA 3.732 3.732 3.836 -0.104 RESID 73 (A): C 179.644 179.644 179.153 0.491 RESID 73 (A): CA 53.824 53.824 54.795 -0.971 RESID 73 (A): CB 16.536 16.536 18.061 -1.525 RESID 73 (A): H 9.151 9.151 8.406 0.745 RESID 74 (A): N 119.383 119.383 117.086 2.297 RESID 74 (A): HA 4.363 4.363 4.001 0.362 RESID 74 (A): C 179.752 179.752 178.064 1.688 RESID 74 (A): CA 53.524 53.524 53.854 -0.330 RESID 74 (A): CB 17.644 17.644 18.510 -0.866 RESID 74 (A): H 7.379 7.379 8.107 -0.728 RESID 75 (D): N 120.226 120.226 118.129 2.097 RESID 75 (D): HA 4.495 4.495 4.773 -0.278 RESID 75 (D): C 177.704 177.704 177.601 0.103 RESID 75 (D): CA 55.987 55.987 55.447 0.540 RESID 75 (D): CB 38.944 38.944 43.037 -4.093 RESID 75 (D): H 8.474 8.474 7.648 0.826 RESID 76 (L): N 115.468 115.468 119.170 -3.702 RESID 76 (L): HA 4.392 4.392 4.356 0.036 RESID 76 (L): C 174.790 174.790 176.240 -1.450 RESID 76 (L): CA 52.624 52.624 54.247 -1.623 RESID 76 (L): CB 40.199 40.199 42.037 -1.838 RESID 76 (L): H 8.599 8.599 8.220 0.380 RESID 77 (E): N 124.833 124.833 121.179 3.654 RESID 77 (E): HA 4.340 4.340 3.854 0.486 RESID 77 (E): C 176.953 176.953 177.149 -0.196 RESID 77 (E): CA 58.311 58.311 58.686 -0.375 RESID 77 (E): CB 28.615 28.615 29.755 -1.140 RESID 77 (E): H 7.115 7.115 7.609 -0.494 RESID 78 (G): N 118.193 118.193 113.886 4.307 RESID 78 (G): C 173.075 173.075 174.547 -1.472 RESID 78 (G): CA 45.105 45.105 45.856 -0.751 RESID 78 (G): H 9.371 9.371 8.947 0.424 RESID 79 (K): N 120.237 120.237 119.263 0.974 RESID 79 (K): HA 4.631 4.631 4.477 0.154 RESID 79 (K): C 175.050 175.050 175.178 -0.128 RESID 79 (K): CA 55.225 55.225 55.948 -0.723 RESID 79 (K): CB 34.062 34.062 34.759 -0.697 RESID 79 (K): H 8.799 8.799 8.251 0.548 RESID 80 (A): N 121.135 121.135 122.940 -1.805 RESID 80 (A): HA 4.864 4.864 4.619 0.245 RESID 80 (A): C 174.051 174.051 175.025 -0.974 RESID 80 (A): CA 50.871 50.871 52.344 -1.473 RESID 80 (A): CB 21.127 21.127 20.391 0.736 RESID 80 (A): H 8.126 8.126 7.850 0.276 RESID 81 (D): N 121.569 121.569 123.612 -2.043 RESID 81 (D): HA 4.868 4.868 4.782 0.086 RESID 81 (D): CA 50.969 50.969 52.726 -1.757 RESID 81 (D): CB 41.286 41.286 42.055 -0.769 RESID 81 (D): H 8.283 8.283 8.220 0.063 RESID 82 (E): N 120.044 120.044 121.392 -1.348 RESID 82 (E): HA 4.166 4.166 4.240 -0.074 RESID 82 (E): C 177.350 177.350 178.629 -1.279 RESID 82 (E): CA 60.218 60.218 60.432 -0.214 RESID 82 (E): CB 28.625 28.625 29.756 -1.131 RESID 82 (E): H 8.891 8.891 8.837 0.054 RESID 83 (E): N 119.348 119.348 117.747 1.601 RESID 83 (E): HA 4.147 4.147 4.119 0.028 RESID 83 (E): C 178.794 178.794 178.011 0.783 RESID 83 (E): CA 59.082 59.082 58.955 0.127 RESID 83 (E): CB 28.375 28.375 29.461 -1.086 RESID 83 (E): H 8.827 8.827 8.684 0.143 RESID 84 (T): N 119.678 119.678 112.376 7.302 RESID 84 (T): HA 4.131 4.131 4.446 -0.315 RESID 84 (T): C 176.165 176.165 175.805 0.360 RESID 84 (T): CA 66.422 66.422 64.097 2.325 RESID 84 (T): CB 65.645 65.645 70.488 -4.843 RESID 84 (T): H 8.552 8.552 7.923 0.629 RESID 85 (I): N 123.677 123.677 123.376 0.301 RESID 85 (I): HA 3.819 3.819 3.751 0.068 RESID 85 (I): C 174.809 174.809 177.973 -3.164 RESID 85 (I): CA 65.583 65.583 66.393 -0.810 RESID 85 (I): CB 38.490 38.490 37.885 0.605 RESID 85 (I): H 8.571 8.571 8.324 0.247 RESID 86 (R): N 119.556 119.556 118.782 0.774 RESID 86 (R): HA 4.171 4.171 4.114 0.057 RESID 86 (R): CA 59.619 59.619 59.294 0.325 RESID 86 (R): CB 28.858 28.858 29.956 -1.098 RESID 86 (R): H 9.093 9.093 7.943 1.150 RESID 87 (A): N 121.431 121.431 123.490 -2.059 RESID 87 (A): HA 4.288 4.288 3.995 0.293 RESID 87 (A): CA 54.155 54.155 55.347 -1.192 RESID 87 (A): CB 17.072 17.072 18.001 -0.929 RESID 87 (A): H 8.206 8.206 7.686 0.520 RESID 88 (K): N 122.850 122.850 118.220 4.630 RESID 88 (K): HA 3.982 3.982 3.756 0.226 RESID 88 (K): CA 55.873 55.873 58.540 -2.667 RESID 88 (K): CB 29.823 29.823 31.411 -1.588 RESID 88 (K): H 8.145 8.145 8.223 -0.078 RESID 89 (M): N 118.786 118.786 117.926 0.860 RESID 89 (M): HA 3.810 3.810 4.125 -0.315 RESID 89 (M): CA 60.096 60.096 58.344 1.752 RESID 89 (M): CB 32.329 32.329 32.450 -0.121 RESID 89 (M): H 8.468 8.468 7.686 0.782 RESID 90 (V): N 120.770 120.770 116.139 4.631 RESID 90 (V): HA 3.827 3.827 3.866 -0.039 RESID 90 (V): C 178.017 178.017 178.556 -0.539 RESID 90 (V): CA 65.625 65.625 65.431 0.194 RESID 90 (V): CB 31.739 31.739 32.099 -0.360 RESID 90 (V): H 7.504 7.504 7.969 -0.465 RESID 91 (E): N 124.409 124.409 120.921 3.488 RESID 91 (E): HA 3.788 3.788 4.067 -0.279 RESID 91 (E): C 177.612 177.612 177.831 -0.219 RESID 91 (E): CA 58.414 58.414 58.708 -0.294 RESID 91 (E): CB 31.444 31.444 29.257 2.187 RESID 91 (E): H 8.486 8.486 8.646 -0.160 RESID 92 (L): N 114.680 114.680 117.717 -3.037 RESID 92 (L): HA 4.390 4.390 4.489 -0.099 RESID 92 (L): C 177.928 177.928 178.650 -0.722 RESID 92 (L): CA 55.634 55.634 55.154 0.480 RESID 92 (L): CB 40.341 40.341 41.918 -1.577 RESID 92 (L): H 8.823 8.823 7.787 1.036 RESID 93 (R): N 123.603 123.603 121.945 1.658 RESID 93 (R): HA 3.943 3.943 4.101 -0.158 RESID 93 (R): C 176.350 176.350 178.093 -1.743 RESID 93 (R): CA 59.581 59.581 58.975 0.606 RESID 93 (R): CB 28.903 28.903 29.673 -0.770 RESID 93 (R): H 7.690 7.690 8.285 -0.595 RESID 94 (A): N 122.480 122.480 120.376 2.104 RESID 94 (A): HA 4.261 4.261 4.218 0.043 RESID 94 (A): C 179.805 179.805 179.163 0.642 RESID 94 (A): CA 54.529 54.529 55.370 -0.841 RESID 94 (A): CB 16.936 16.936 17.912 -0.976 RESID 94 (A): H 7.269 7.269 7.781 -0.512 RESID 95 (T): N 116.936 116.936 115.365 1.571 RESID 95 (T): HA 4.045 4.045 3.927 0.118 RESID 95 (T): C 175.007 175.007 176.472 -1.465 RESID 95 (T): CA 65.569 65.569 66.745 -1.176 RESID 95 (T): CB 68.334 68.334 68.482 -0.148 RESID 95 (T): H 8.282 8.282 7.882 0.400 RESID 96 (A): N 124.095 124.095 123.646 0.449 RESID 96 (A): HA 3.862 3.862 3.950 -0.088 RESID 96 (A): C 178.184 178.184 179.558 -1.374 RESID 96 (A): CA 54.749 54.749 54.934 -0.185 RESID 96 (A): CB 18.770 18.770 18.262 0.508 RESID 96 (A): H 8.681 8.681 7.973 0.708 RESID 97 (R): N 117.328 117.328 118.401 -1.073 RESID 97 (R): HA 3.786 3.786 3.895 -0.109 RESID 97 (R): C 176.770 176.770 179.274 -2.504 RESID 97 (R): CA 59.561 59.561 59.406 0.156 RESID 97 (R): CB 29.616 29.616 30.062 -0.446 RESID 97 (R): H 8.070 8.070 7.551 0.519 RESID 98 (E): N 118.245 118.245 119.358 -1.113 RESID 98 (E): HA 4.115 4.115 4.115 0.000 RESID 98 (E): C 178.865 178.865 178.933 -0.068 RESID 98 (E): CA 58.489 58.489 58.755 -0.266 RESID 98 (E): CB 28.512 28.512 29.161 -0.649 RESID 98 (E): H 7.855 7.855 7.948 -0.093 RESID 99 (Q): N 119.735 119.735 118.403 1.332 RESID 99 (Q): HA 4.171 4.171 4.030 0.141 RESID 99 (Q): C 178.146 178.146 178.453 -0.307 RESID 99 (Q): CA 58.245 58.245 58.535 -0.290 RESID 99 (Q): CB 27.094 27.094 28.423 -1.329 RESID 99 (Q): H 8.312 8.312 8.502 -0.190 RESID 100 (I): N 119.864 119.864 119.555 0.309 RESID 100 (I): HA 3.950 3.950 3.713 0.237 RESID 100 (I): C 178.315 178.315 177.866 0.449 RESID 100 (I): CA 61.604 61.604 63.979 -2.375 RESID 100 (I): CB 35.496 35.496 36.949 -1.453 RESID 100 (I): H 8.445 8.445 7.545 0.900 RESID 101 (I): N 120.514 120.514 116.994 3.520 RESID 101 (I): HA 4.012 4.012 3.869 0.143 RESID 101 (I): C 177.006 177.006 178.778 -1.772 RESID 101 (I): CA 62.977 62.977 62.382 0.595 RESID 101 (I): CB 36.661 36.661 37.477 -0.816 RESID 101 (I): H 8.329 8.329 7.567 0.762 RESID 102 (S): N 116.172 116.172 115.854 0.318 RESID 102 (S): HA 4.562 4.562 4.244 0.318 RESID 102 (S): C 173.845 173.845 175.748 -1.903 RESID 102 (S): CA 59.502 59.502 60.945 -1.443 RESID 102 (S): CB 63.012 63.012 63.246 -0.234 RESID 102 (S): H 7.882 7.882 8.203 -0.321 RESID 103 (E): N 122.642 122.642 119.327 3.315 RESID 103 (E): HA 4.440 4.440 4.278 0.162 RESID 103 (E): C 175.095 175.095 177.159 -2.064 RESID 103 (E): CA 55.628 55.628 56.747 -1.119 RESID 103 (E): CB 29.813 29.813 30.094 -0.281 RESID 103 (E): H 7.735 7.735 7.877 -0.142 N HA C CA CB H RESID 7 (R): 1.145 -0.171 0.447 1.189 -0.839 -0.222 RESID 8 (E): 0.612 0.036 -0.364 -1.482 -1.436 0.673 RESID 9 (R): 4.703 -0.202 0.242 1.690 -0.762 0.091 RESID 10 (A): 3.208 0.154 1.809 0.092 -1.295 0.082 RESID 11 (H): 3.295 0.685 -1.530 -1.151 -2.494 0.524 RESID 12 (E): 0.157 0.104 0.130 -1.561 -0.586 -0.469 RESID 13 (A): 2.409 -0.122 -0.128 0.469 -1.597 0.611 RESID 14 (K): 0.744 0.682 -0.431 -1.241 -0.147 0.511 RESID 15 (F): 4.536 -0.170 -1.812 2.973 -0.310 -0.064 RESID 16 (A): -0.552 0.130 -0.382 -1.347 -0.509 0.487 RESID 17 (H): 1.450 -0.053 ----- 0.843 -0.477 0.326 RESID 18 (D): 1.215 0.578 ----- -1.909 0.713 0.125 RESID 19 (A): 5.473 0.393 ----- -0.597 0.450 0.011 RESID 20 (E): -0.196 0.151 ----- -0.640 -0.893 0.352 RESID 21 (L): 3.174 0.165 ----- -0.613 -0.861 0.485 RESID 22 (N): 0.177 0.296 ----- -0.580 2.084 0.861 RESID 23 (F): -0.267 0.251 ----- -1.465 -1.194 0.621 RESID 24 (K): 2.281 0.221 1.026 -0.116 0.230 0.717 RESID 25 (A): 2.858 0.053 -0.772 -0.119 -1.432 0.791 RESID 26 (E): 2.497 0.115 -0.970 -0.983 -0.877 0.231 RESID 27 (A): 5.565 0.160 2.948 1.108 -1.156 0.427 RESID 28 (R): 2.050 -0.042 -1.633 -1.402 -4.332 0.242 RESID 29 (R): 2.369 -0.211 ----- -0.227 -0.997 0.237 RESID 30 (N): 1.881 0.164 -1.637 -0.478 -1.860 0.496 RESID 31 (R): 2.040 -0.010 -0.547 0.028 -0.601 0.308 RESID 32 (L): -0.201 -0.040 0.742 -0.938 -0.437 0.743 RESID 33 (L): 4.793 0.052 -1.109 -1.869 0.353 1.031 RESID 34 (G): 1.694 ----- -1.399 -0.319 ----- 0.274 RESID 35 (E): 1.233 -0.013 0.230 0.585 -0.063 0.531 RESID 36 (W): 1.542 0.318 -0.828 -0.999 -2.736 0.887 RESID 37 (A): 2.803 0.272 -1.550 -0.545 1.405 0.708 RESID 38 (A): -0.508 -0.076 -0.622 -0.324 -0.513 0.215 RESID 39 (G): 0.357 ----- 2.191 0.733 ----- 0.027 RESID 40 (L): 5.626 -0.212 0.571 1.397 -1.320 0.408 RESID 41 (L): -0.025 0.216 -1.735 -3.066 -0.678 -0.283 RESID 42 (G): 6.495 ----- -1.071 0.790 ----- 0.188 RESID 43 (K): -1.246 0.214 -0.925 -1.484 0.484 0.167 RESID 44 (T): 4.527 0.251 0.028 -1.437 -0.167 0.955 RESID 45 (G): -0.241 ----- 0.479 0.251 ----- 0.428 RESID 46 (D): 5.349 -0.189 -0.246 0.923 -1.154 0.752 RESID 47 (D): -0.164 0.155 ----- -1.406 -0.708 0.486 RESID 48 (A): 1.701 -0.049 ----- -1.258 -2.052 -0.337 RESID 49 (R): 0.627 0.100 ----- -0.309 -0.573 -0.136 RESID 50 (A): -0.635 0.090 ----- -0.698 -1.146 0.029 RESID 51 (Y): 0.442 0.035 1.720 -0.173 -0.720 0.071 RESID 52 (A): 4.335 -0.402 1.124 1.386 -2.311 1.006 RESID 53 (L): 0.099 -0.304 1.246 1.509 0.724 0.057 RESID 54 (T): -4.039 0.042 ----- -0.516 ----- 0.433 RESID 55 (V): 3.003 0.008 ----- -0.912 -0.905 -1.080 RESID 56 (V): 0.389 0.117 ----- 0.182 -0.074 -0.148 RESID 57 (T): -6.285 0.748 ----- -3.994 0.367 -0.875 RESID 58 (S): 3.431 0.394 ----- -2.071 0.451 0.508 RESID 59 (D): 2.329 -0.043 ----- 0.104 -0.908 0.110 RESID 60 (F): ----- -0.305 ----- 1.532 -3.041 ----- RESID 63 (P): ----- -0.104 ----- 0.723 -1.463 ----- RESID 64 (G): 2.984 ----- ----- -1.283 ----- 0.332 RESID 65 (D): 0.240 0.429 ----- -1.286 0.459 0.009 RESID 67 (D): -1.677 0.071 ----- -0.907 -1.020 0.323 RESID 68 (V): 2.999 0.144 ----- 0.009 -0.555 0.233 RESID 69 (F): 0.243 -0.114 ----- -0.407 -0.595 0.599 RESID 70 (R): -1.250 -0.078 0.221 -0.843 0.353 0.592 RESID 71 (K): 1.560 0.148 -1.471 -0.385 -0.078 -0.559 RESID 72 (L): 0.640 -0.229 -1.540 -0.757 0.026 0.265 RESID 73 (A): -1.705 -0.104 0.491 -0.971 -1.525 0.745 RESID 74 (A): 2.297 0.362 1.688 -0.330 -0.866 -0.728 RESID 75 (D): 2.097 -0.278 0.103 0.540 -4.093 0.826 RESID 76 (L): -3.702 0.036 -1.450 -1.623 -1.838 0.380 RESID 77 (E): 3.654 0.486 -0.196 -0.375 -1.140 -0.494 RESID 78 (G): 4.307 ----- -1.472 -0.751 ----- 0.424 RESID 79 (K): 0.974 0.154 -0.128 -0.723 -0.697 0.548 RESID 80 (A): -1.805 0.245 -0.974 -1.473 0.736 0.276 RESID 81 (D): -2.043 0.086 ----- -1.757 -0.769 0.063 RESID 82 (E): -1.348 -0.074 -1.279 -0.214 -1.131 0.054 RESID 83 (E): 1.601 0.028 0.783 0.127 -1.086 0.143 RESID 84 (T): 7.302 -0.315 0.360 2.325 -4.843 0.629 RESID 85 (I): 0.301 0.068 -3.164 -0.810 0.605 0.247 RESID 86 (R): 0.774 0.057 ----- 0.325 -1.098 1.150 RESID 87 (A): -2.059 0.293 ----- -1.192 -0.929 0.520 RESID 88 (K): 4.630 0.226 ----- -2.667 -1.588 -0.078 RESID 89 (M): 0.860 -0.315 ----- 1.752 -0.121 0.782 RESID 90 (V): 4.631 -0.039 -0.539 0.194 -0.360 -0.465 RESID 91 (E): 3.488 -0.279 -0.219 -0.294 2.187 -0.160 RESID 92 (L): -3.037 -0.099 -0.722 0.480 -1.577 1.036 RESID 93 (R): 1.658 -0.158 -1.743 0.606 -0.770 -0.595 RESID 94 (A): 2.104 0.043 0.642 -0.841 -0.976 -0.512 RESID 95 (T): 1.571 0.118 -1.465 -1.176 -0.148 0.400 RESID 96 (A): 0.449 -0.088 -1.374 -0.185 0.508 0.708 RESID 97 (R): -1.073 -0.109 -2.504 0.156 -0.446 0.519 RESID 98 (E): -1.113 0.000 -0.068 -0.266 -0.649 -0.093 RESID 99 (Q): 1.332 0.141 -0.307 -0.290 -1.329 -0.190 RESID 100 (I): 0.309 0.237 0.449 -2.375 -1.453 0.900 RESID 101 (I): 3.520 0.143 -1.772 0.595 -0.816 0.762 RESID 102 (S): 0.318 0.318 -1.903 -1.443 -0.234 -0.321 RESID 103 (E): 3.315 0.162 -2.064 -1.119 -0.281 -0.142 DATA CS_STAT_INFO N RMS: 2.777 ppm Count: 93 Average Difference: -1.425 +/- 2.396 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 89 Average Difference: -0.072 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 1.258 ppm Count: 64 Average Difference: 0.412 +/- 1.198 ppm DATA CS_STAT_INFO CA RMS: 1.206 ppm Count: 95 Average Difference: 0.409 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 1.368 ppm Count: 88 Average Difference: 0.748 +/- 1.152 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 93 Average Difference: -0.273 +/- 0.456 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 119.736 2.812 RESID 4 (F): HA 4.683 4.683 4.697 -0.014 RESID 4 (F): CA 57.607 57.607 58.519 -0.912 RESID 4 (F): CB 38.895 38.895 41.122 -2.227 RESID 4 (F): H 8.328 8.328 8.345 -0.017 RESID 7 (R): N 121.962 121.962 117.625 4.337 RESID 7 (R): HA 4.256 4.256 4.619 -0.363 RESID 7 (R): C 176.683 176.683 174.902 1.781 RESID 7 (R): CA 57.087 57.087 54.713 2.374 RESID 7 (R): CB 29.362 29.362 33.323 -3.961 RESID 7 (R): H 8.321 8.321 7.676 0.645 RESID 8 (E): N 121.095 121.095 120.423 0.672 RESID 8 (E): HA 4.251 4.251 4.038 0.213 RESID 8 (E): C 176.964 176.964 176.136 0.828 RESID 8 (E): CA 56.933 56.933 57.492 -0.559 RESID 8 (E): CB 28.855 28.855 29.328 -0.473 RESID 8 (E): H 8.388 8.388 8.743 -0.355 RESID 9 (R): N 121.310 121.310 116.845 4.465 RESID 9 (R): HA 4.340 4.340 3.893 0.447 RESID 9 (R): C 176.563 176.563 174.520 2.043 RESID 9 (R): CA 56.413 56.413 57.950 -1.537 RESID 9 (R): CB 29.669 29.669 29.082 0.587 RESID 9 (R): H 8.268 8.268 8.742 -0.474 RESID 10 (A): N 124.224 124.224 117.875 6.349 RESID 10 (A): HA 4.318 4.318 4.067 0.251 RESID 10 (A): C 178.129 178.129 176.622 1.507 RESID 10 (A): CA 52.947 52.947 51.900 1.047 RESID 10 (A): CB 17.756 17.756 20.198 -2.442 RESID 10 (A): H 8.222 8.222 7.812 0.410 RESID 11 (H): N 118.081 118.081 116.345 1.736 RESID 11 (H): HA 4.699 4.699 4.929 -0.230 RESID 11 (H): C 175.013 175.013 175.460 -0.447 RESID 11 (H): CA 56.255 56.255 55.612 0.643 RESID 11 (H): CB 28.767 28.767 32.158 -3.391 RESID 11 (H): H 8.486 8.486 8.177 0.309 RESID 12 (E): N 121.492 121.492 119.588 1.904 RESID 12 (E): HA 4.278 4.278 3.988 0.290 RESID 12 (E): C 176.808 176.808 176.660 0.148 RESID 12 (E): CA 57.621 57.621 58.980 -1.359 RESID 12 (E): CB 28.853 28.853 29.501 -0.648 RESID 12 (E): H 8.370 8.370 9.307 -0.937 RESID 13 (A): N 123.583 123.583 120.838 2.745 RESID 13 (A): HA 4.304 4.304 4.227 0.077 RESID 13 (A): C 178.197 178.197 178.767 -0.570 RESID 13 (A): CA 54.051 54.051 54.613 -0.562 RESID 13 (A): CB 17.788 17.788 18.943 -1.155 RESID 13 (A): H 8.426 8.426 8.109 0.317 RESID 14 (K): N 119.772 119.772 119.285 0.487 RESID 14 (K): HA 4.218 4.218 3.860 0.358 RESID 14 (K): C 176.757 176.757 177.769 -1.012 RESID 14 (K): CA 57.110 57.110 58.641 -1.531 RESID 14 (K): CB 31.743 31.743 31.812 -0.070 RESID 14 (K): H 8.073 8.073 8.562 -0.489 RESID 15 (F): N 118.073 118.073 114.439 3.634 RESID 15 (F): HA 4.444 4.444 4.603 -0.159 RESID 15 (F): C 175.635 175.635 177.962 -2.327 RESID 15 (F): CA 59.001 59.001 60.008 -1.006 RESID 15 (F): CB 38.491 38.491 38.481 0.010 RESID 15 (F): H 7.926 7.926 7.929 -0.003 RESID 16 (A): N 122.453 122.453 123.757 -1.304 RESID 16 (A): HA 4.306 4.306 4.065 0.241 RESID 16 (A): C 177.641 177.641 178.900 -1.259 RESID 16 (A): CA 53.052 53.052 54.489 -1.437 RESID 16 (A): CB 18.021 18.021 18.025 -0.004 RESID 16 (A): H 8.137 8.137 7.637 0.500 RESID 17 (H): N 115.587 115.587 115.435 0.152 RESID 17 (H): HA 4.825 4.825 4.324 0.501 RESID 17 (H): CA 55.095 55.095 57.954 -2.859 RESID 17 (H): CB 28.958 28.958 29.604 -0.646 RESID 17 (H): H 8.051 8.051 7.881 0.170 RESID 18 (D): N 121.432 121.432 118.281 3.151 RESID 18 (D): HA 4.790 4.790 4.350 0.440 RESID 18 (D): CA 53.582 53.582 55.678 -2.096 RESID 18 (D): CB 40.787 40.787 39.748 1.039 RESID 18 (D): H 7.913 7.913 7.989 -0.076 RESID 19 (A): N 126.983 126.983 123.039 3.944 RESID 19 (A): HA 4.296 4.296 3.852 0.444 RESID 19 (A): CA 54.047 54.047 54.728 -0.681 RESID 19 (A): CB 17.859 17.859 17.513 0.346 RESID 19 (A): H 8.599 8.599 8.485 0.114 RESID 20 (E): N 119.997 119.997 120.343 -0.346 RESID 20 (E): HA 4.329 4.329 4.228 0.101 RESID 20 (E): CA 58.378 58.378 59.025 -0.647 RESID 20 (E): CB 28.877 28.877 29.846 -0.969 RESID 20 (E): H 8.377 8.377 8.081 0.296 RESID 21 (L): N 122.484 122.484 121.101 1.383 RESID 21 (L): HA 4.163 4.163 4.285 -0.122 RESID 21 (L): CA 57.125 57.125 58.924 -1.799 RESID 21 (L): CB 41.030 41.030 41.774 -0.744 RESID 21 (L): H 8.117 8.117 7.677 0.440 RESID 22 (N): N 117.879 117.879 118.072 -0.193 RESID 22 (N): HA 4.692 4.692 4.422 0.270 RESID 22 (N): CA 56.338 56.338 56.408 -0.070 RESID 22 (N): CB 40.138 40.138 37.809 2.329 RESID 22 (N): H 8.507 8.507 8.283 0.224 RESID 23 (F): N 121.096 121.096 121.642 -0.546 RESID 23 (F): HA 4.463 4.463 4.461 0.002 RESID 23 (F): CA 60.239 60.239 59.647 0.592 RESID 23 (F): CB 38.032 38.032 39.203 -1.171 RESID 23 (F): H 8.465 8.465 8.476 -0.011 RESID 24 (K): N 120.580 120.580 120.198 0.382 RESID 24 (K): HA 4.171 4.171 3.790 0.381 RESID 24 (K): C 179.309 179.309 178.928 0.381 RESID 24 (K): CA 59.041 59.041 58.921 0.120 RESID 24 (K): CB 32.387 32.387 31.921 0.466 RESID 24 (K): H 8.427 8.427 8.562 -0.135 RESID 25 (A): N 123.682 123.682 122.380 1.302 RESID 25 (A): HA 4.121 4.121 4.037 0.084 RESID 25 (A): C 178.243 178.243 179.063 -0.820 RESID 25 (A): CA 54.465 54.465 55.117 -0.652 RESID 25 (A): CB 17.699 17.699 18.345 -0.646 RESID 25 (A): H 8.768 8.768 8.448 0.320 RESID 26 (E): N 122.051 122.051 119.579 2.472 RESID 26 (E): HA 4.021 4.021 3.956 0.065 RESID 26 (E): C 177.265 177.265 178.477 -1.212 RESID 26 (E): CA 58.461 58.461 59.475 -1.014 RESID 26 (E): CB 28.762 28.762 29.559 -0.797 RESID 26 (E): H 8.532 8.532 7.748 0.784 RESID 27 (A): N 122.124 122.124 119.442 2.682 RESID 27 (A): HA 4.325 4.325 4.157 0.168 RESID 27 (A): C 180.552 180.552 180.052 0.500 RESID 27 (A): CA 54.169 54.169 54.437 -0.268 RESID 27 (A): CB 17.109 17.109 18.264 -1.155 RESID 27 (A): H 8.048 8.048 7.531 0.517 RESID 28 (R): N 120.501 120.501 118.907 1.594 RESID 28 (R): HA 4.412 4.412 4.061 0.351 RESID 28 (R): C 176.309 176.309 178.698 -2.389 RESID 28 (R): CA 55.969 55.969 58.363 -2.394 RESID 28 (R): CB 26.915 26.915 29.955 -3.040 RESID 28 (R): H 8.046 8.046 7.791 0.255 RESID 29 (R): N 122.842 122.842 118.424 4.418 RESID 29 (R): HA 3.698 3.698 3.976 -0.278 RESID 29 (R): CA 59.416 59.416 59.779 -0.363 RESID 29 (R): CB 28.148 28.148 29.610 -1.462 RESID 29 (R): H 8.908 8.908 8.188 0.720 RESID 30 (N): N 120.150 120.150 117.221 2.929 RESID 30 (N): HA 4.634 4.634 4.513 0.121 RESID 30 (N): C 175.888 175.888 177.502 -1.614 RESID 30 (N): CA 55.407 55.407 55.987 -0.580 RESID 30 (N): CB 35.935 35.935 38.189 -2.254 RESID 30 (N): H 8.402 8.402 7.806 0.596 RESID 31 (R): N 123.400 123.400 121.168 2.232 RESID 31 (R): HA 4.282 4.282 4.251 0.031 RESID 31 (R): C 177.804 177.804 178.697 -0.893 RESID 31 (R): CA 58.950 58.950 59.347 -0.397 RESID 31 (R): CB 29.121 29.121 30.055 -0.934 RESID 31 (R): H 7.996 7.996 7.632 0.364 RESID 32 (L): N 119.872 119.872 119.645 0.227 RESID 32 (L): HA 4.291 4.291 4.017 0.274 RESID 32 (L): C 180.602 180.602 179.490 1.112 RESID 32 (L): CA 57.246 57.246 57.853 -0.607 RESID 32 (L): CB 41.170 41.170 41.613 -0.443 RESID 32 (L): H 8.742 8.742 7.658 1.084 RESID 33 (L): N 124.468 124.468 118.870 5.598 RESID 33 (L): HA 4.301 4.301 4.153 0.148 RESID 33 (L): C 177.992 177.992 179.339 -1.347 RESID 33 (L): CA 57.015 57.015 57.760 -0.745 RESID 33 (L): CB 42.239 42.239 41.662 0.577 RESID 33 (L): H 9.249 9.249 7.585 1.664 RESID 34 (G): N 109.045 109.045 107.724 1.321 RESID 34 (G): C 174.530 174.530 176.181 -1.651 RESID 34 (G): CA 47.447 47.447 47.585 -0.138 RESID 34 (G): H 8.873 8.873 8.296 0.577 RESID 35 (E): N 123.414 123.414 121.704 1.710 RESID 35 (E): HA 4.177 4.177 4.182 -0.005 RESID 35 (E): C 178.866 178.866 179.187 -0.321 RESID 35 (E): CA 59.031 59.031 59.374 -0.343 RESID 35 (E): CB 28.963 28.963 29.350 -0.387 RESID 35 (E): H 8.920 8.920 8.598 0.322 RESID 36 (W): N 124.774 124.774 121.960 2.814 RESID 36 (W): HA 4.583 4.583 4.323 0.260 RESID 36 (W): C 177.618 177.618 178.016 -0.398 RESID 36 (W): CA 59.618 59.618 60.583 -0.965 RESID 36 (W): CB 26.594 26.594 29.337 -2.743 RESID 36 (W): H 8.510 8.510 7.666 0.844 RESID 37 (A): N 123.777 123.777 121.222 2.555 RESID 37 (A): HA 3.377 3.377 3.103 0.274 RESID 37 (A): C 177.427 177.427 178.909 -1.482 RESID 37 (A): CA 53.849 53.849 54.347 -0.498 RESID 37 (A): CB 19.046 19.046 17.582 1.464 RESID 37 (A): H 9.122 9.122 8.540 0.582 RESID 38 (A): N 119.259 119.259 120.823 -1.564 RESID 38 (A): HA 3.494 3.494 3.293 0.201 RESID 38 (A): C 178.670 178.670 179.023 -0.353 RESID 38 (A): CA 54.443 54.443 54.838 -0.395 RESID 38 (A): CB 17.689 17.689 18.137 -0.449 RESID 38 (A): H 8.772 8.772 8.416 0.356 RESID 39 (G): N 104.027 104.027 103.587 0.440 RESID 39 (G): C 177.232 177.232 175.514 1.718 RESID 39 (G): CA 46.422 46.422 45.887 0.535 RESID 39 (G): H 7.733 7.733 7.865 -0.132 RESID 40 (L): N 125.448 125.448 120.062 5.386 RESID 40 (L): HA 4.085 4.085 4.243 -0.158 RESID 40 (L): C 178.203 178.203 177.136 1.067 RESID 40 (L): CA 56.718 56.718 55.501 1.217 RESID 40 (L): CB 41.339 41.339 42.419 -1.080 RESID 40 (L): H 7.492 7.492 7.320 0.172 RESID 41 (L): N 117.234 117.234 115.407 1.827 RESID 41 (L): HA 4.107 4.107 4.020 0.087 RESID 41 (L): C 176.119 176.119 177.936 -1.817 RESID 41 (L): CA 53.882 53.882 55.877 -1.995 RESID 41 (L): CB 41.653 41.653 42.143 -0.490 RESID 41 (L): H 7.676 7.676 7.605 0.071 RESID 42 (G): N 109.595 109.595 105.814 3.781 RESID 42 (G): C 173.775 173.775 173.028 0.747 RESID 42 (G): CA 45.248 45.248 44.585 0.663 RESID 42 (G): H 7.869 7.869 8.047 -0.178 RESID 43 (K): N 119.965 119.965 120.568 -0.603 RESID 43 (K): HA 4.712 4.712 4.684 0.028 RESID 43 (K): C 175.246 175.246 174.436 0.810 RESID 43 (K): CA 54.770 54.770 55.026 -0.256 RESID 43 (K): CB 33.771 33.771 34.745 -0.974 RESID 43 (K): H 8.079 8.079 7.996 0.083 RESID 44 (T): N 114.199 114.199 110.779 3.420 RESID 44 (T): HA 4.749 4.749 4.537 0.212 RESID 44 (T): C 174.392 174.392 175.495 -1.103 RESID 44 (T): CA 58.992 58.992 60.697 -1.706 RESID 44 (T): CB 71.762 71.762 71.551 0.211 RESID 44 (T): H 8.934 8.934 8.134 0.800 RESID 45 (G): N 109.657 109.657 110.049 -0.392 RESID 45 (G): C 175.330 175.330 174.528 0.802 RESID 45 (G): CA 46.145 46.145 47.162 -1.017 RESID 45 (G): H 8.862 8.862 8.637 0.225 RESID 46 (D): N 128.403 128.403 122.394 6.009 RESID 46 (D): HA 4.533 4.533 4.718 -0.185 RESID 46 (D): C 177.343 177.343 177.583 -0.240 RESID 46 (D): CA 56.485 56.485 54.706 1.779 RESID 46 (D): CB 39.878 39.878 42.242 -2.364 RESID 46 (D): H 9.283 9.283 8.047 1.236 RESID 47 (D): N 121.367 121.367 121.756 -0.389 RESID 47 (D): HA 4.636 4.636 4.389 0.247 RESID 47 (D): CA 56.140 56.140 57.479 -1.339 RESID 47 (D): CB 39.976 39.976 40.972 -0.996 RESID 47 (D): H 8.488 8.488 8.107 0.381 RESID 48 (A): N 123.210 123.210 121.300 1.910 RESID 48 (A): HA 3.917 3.917 4.003 -0.086 RESID 48 (A): CA 54.047 54.047 54.915 -0.868 RESID 48 (A): CB 16.642 16.642 18.788 -2.147 RESID 48 (A): H 7.235 7.235 7.734 -0.499 RESID 49 (R): N 120.088 120.088 119.353 0.735 RESID 49 (R): HA 4.108 4.108 4.000 0.108 RESID 49 (R): CA 58.700 58.700 59.380 -0.680 RESID 49 (R): CB 29.565 29.565 30.157 -0.592 RESID 49 (R): H 7.777 7.777 7.716 0.061 RESID 50 (A): N 120.988 120.988 122.201 -1.213 RESID 50 (A): HA 4.191 4.191 3.999 0.192 RESID 50 (A): CA 54.083 54.083 55.119 -1.036 RESID 50 (A): CB 17.279 17.279 18.006 -0.727 RESID 50 (A): H 8.350 8.350 7.551 0.799 RESID 51 (Y): N 119.264 119.264 120.518 -1.254 RESID 51 (Y): HA 4.201 4.201 4.134 0.067 RESID 51 (Y): C 178.335 178.335 177.854 0.481 RESID 51 (Y): CA 61.087 61.087 61.553 -0.466 RESID 51 (Y): CB 37.840 37.840 38.326 -0.486 RESID 51 (Y): H 8.054 8.054 7.571 0.483 RESID 52 (A): N 124.002 124.002 120.797 3.205 RESID 52 (A): HA 3.867 3.867 4.118 -0.251 RESID 52 (A): C 178.352 178.352 179.338 -0.986 RESID 52 (A): CA 55.070 55.070 54.814 0.256 RESID 52 (A): CB 16.835 16.835 18.614 -1.780 RESID 52 (A): H 8.611 8.611 8.114 0.497 RESID 53 (L): N 116.323 116.323 115.702 0.621 RESID 53 (L): HA 4.284 4.284 4.222 0.062 RESID 53 (L): C 177.452 177.452 179.311 -1.859 RESID 53 (L): CA 55.862 55.862 56.773 -0.911 RESID 53 (L): CB 41.275 41.275 42.249 -0.974 RESID 53 (L): H 7.591 7.591 7.939 -0.348 RESID 54 (T): N 110.782 110.782 112.411 -1.629 RESID 54 (T): HA 4.392 4.392 4.036 0.356 RESID 54 (T): CA 62.390 62.390 65.288 -2.898 RESID 54 (T): H 7.947 7.947 7.852 0.095 RESID 55 (V): N 123.763 123.763 119.945 3.818 RESID 55 (V): HA 3.882 3.882 3.941 -0.059 RESID 55 (V): CA 62.744 62.744 62.208 0.536 RESID 55 (V): CB 29.871 29.871 31.866 -1.994 RESID 55 (V): H 7.171 7.171 7.190 -0.019 RESID 56 (V): N 118.917 118.917 120.225 -1.308 RESID 56 (V): HA 4.390 4.390 3.909 0.481 RESID 56 (V): CA 60.780 60.780 63.910 -3.130 RESID 56 (V): CB 33.490 33.490 31.910 1.580 RESID 56 (V): H 7.409 7.409 7.249 0.160 RESID 57 (T): N 115.599 115.599 108.503 7.096 RESID 57 (T): HA 4.532 4.532 4.031 0.501 RESID 57 (T): CA 60.614 60.614 63.701 -3.087 RESID 57 (T): CB 68.892 68.892 68.063 0.829 RESID 57 (T): H 7.916 7.916 8.245 -0.329 RESID 58 (S): N 120.007 120.007 115.511 4.496 RESID 58 (S): HA 4.547 4.547 4.275 0.272 RESID 58 (S): CA 57.770 57.770 60.069 -2.299 RESID 58 (S): CB 63.162 63.162 63.355 -0.193 RESID 58 (S): H 8.580 8.580 8.123 0.457 RESID 59 (D): N 122.731 122.731 116.978 5.753 RESID 59 (D): HA 4.690 4.690 4.641 0.049 RESID 59 (D): CA 53.456 53.456 53.148 0.309 RESID 59 (D): CB 40.748 40.748 42.375 -1.627 RESID 59 (D): H 8.399 8.399 7.624 0.775 RESID 60 (F): HA 4.168 4.168 4.915 -0.747 RESID 60 (F): CA 60.054 60.054 57.174 2.880 RESID 60 (F): CB 35.813 35.813 40.782 -4.969 RESID 63 (P): HA 4.596 4.596 4.359 0.237 RESID 63 (P): CA 62.948 62.948 62.938 0.010 RESID 63 (P): CB 31.527 31.527 31.303 0.224 RESID 64 (G): N 110.688 110.688 111.715 -1.027 RESID 64 (G): CA 44.670 44.670 44.133 0.537 RESID 64 (G): H 8.725 8.725 7.905 0.820 RESID 65 (D): N 122.028 122.028 121.308 0.720 RESID 65 (D): HA 4.663 4.663 4.413 0.250 RESID 65 (D): CA 55.765 55.765 55.649 0.116 RESID 65 (D): CB 40.462 40.462 41.312 -0.850 RESID 65 (D): H 8.649 8.649 8.643 0.006 RESID 67 (D): N 120.095 120.095 121.908 -1.813 RESID 67 (D): HA 4.581 4.581 4.789 -0.208 RESID 67 (D): CA 56.553 56.553 55.003 1.550 RESID 67 (D): CB 39.871 39.871 42.487 -2.616 RESID 67 (D): H 8.181 8.181 8.679 -0.498 RESID 68 (V): N 123.206 123.206 121.779 1.427 RESID 68 (V): HA 3.817 3.817 3.755 0.062 RESID 68 (V): CA 65.715 65.715 65.246 0.469 RESID 68 (V): CB 31.425 31.425 31.672 -0.247 RESID 68 (V): H 8.014 8.014 8.347 -0.333 RESID 69 (F): N 120.318 120.318 121.042 -0.724 RESID 69 (F): HA 4.122 4.122 4.139 -0.017 RESID 69 (F): CA 61.742 61.742 61.978 -0.236 RESID 69 (F): CB 38.241 38.241 38.746 -0.505 RESID 69 (F): H 8.501 8.501 8.350 0.151 RESID 70 (R): N 117.820 117.820 119.299 -1.479 RESID 70 (R): HA 3.712 3.712 3.821 -0.109 RESID 70 (R): C 178.813 178.813 178.557 0.256 RESID 70 (R): CA 58.846 58.846 59.260 -0.414 RESID 70 (R): CB 29.782 29.782 29.427 0.355 RESID 70 (R): H 8.598 8.598 8.791 -0.193 RESID 71 (K): N 121.726 121.726 119.001 2.725 RESID 71 (K): HA 4.223 4.223 4.085 0.138 RESID 71 (K): C 177.020 177.020 178.090 -1.070 RESID 71 (K): CA 58.490 58.490 58.555 -0.065 RESID 71 (K): CB 31.886 31.886 32.255 -0.369 RESID 71 (K): H 7.658 7.658 7.442 0.216 RESID 72 (L): N 119.355 119.355 119.225 0.130 RESID 72 (L): HA 4.025 4.025 4.148 -0.123 RESID 72 (L): C 177.378 177.378 178.311 -0.933 RESID 72 (L): CA 56.986 56.986 57.286 -0.300 RESID 72 (L): CB 41.846 41.846 41.788 0.058 RESID 72 (L): H 8.173 8.173 7.463 0.710 RESID 73 (A): N 121.169 121.169 121.645 -0.476 RESID 73 (A): HA 3.732 3.732 3.809 -0.077 RESID 73 (A): C 179.644 179.644 178.352 1.292 RESID 73 (A): CA 53.824 53.824 54.516 -0.692 RESID 73 (A): CB 16.536 16.536 18.157 -1.621 RESID 73 (A): H 9.151 9.151 8.153 0.998 RESID 74 (A): N 119.383 119.383 116.787 2.596 RESID 74 (A): HA 4.363 4.363 4.235 0.128 RESID 74 (A): C 179.752 179.752 177.791 1.961 RESID 74 (A): CA 53.524 53.524 53.165 0.359 RESID 74 (A): CB 17.644 17.644 18.762 -1.117 RESID 74 (A): H 7.379 7.379 7.516 -0.137 RESID 75 (D): N 120.226 120.226 118.829 1.397 RESID 75 (D): HA 4.495 4.495 4.702 -0.207 RESID 75 (D): C 177.704 177.704 177.997 -0.293 RESID 75 (D): CA 55.987 55.987 55.874 0.113 RESID 75 (D): CB 38.944 38.944 42.567 -3.623 RESID 75 (D): H 8.474 8.474 7.732 0.742 RESID 76 (L): N 115.468 115.468 120.175 -4.707 RESID 76 (L): HA 4.392 4.392 4.378 0.014 RESID 76 (L): C 174.790 174.790 175.621 -0.831 RESID 76 (L): CA 52.624 52.624 52.528 0.096 RESID 76 (L): CB 40.199 40.199 38.701 1.498 RESID 76 (L): H 8.599 8.599 8.123 0.476 RESID 77 (E): N 124.833 124.833 122.167 2.666 RESID 77 (E): HA 4.340 4.340 4.128 0.212 RESID 77 (E): C 176.953 176.953 177.296 -0.343 RESID 77 (E): CA 58.311 58.311 57.270 1.041 RESID 77 (E): CB 28.615 28.615 28.776 -0.161 RESID 77 (E): H 7.115 7.115 7.363 -0.248 RESID 78 (G): N 118.193 118.193 112.737 5.456 RESID 78 (G): C 173.075 173.075 174.571 -1.496 RESID 78 (G): CA 45.105 45.105 45.822 -0.717 RESID 78 (G): H 9.371 9.371 8.411 0.960 RESID 79 (K): N 120.237 120.237 118.826 1.411 RESID 79 (K): HA 4.631 4.631 4.468 0.163 RESID 79 (K): C 175.050 175.050 175.305 -0.255 RESID 79 (K): CA 55.225 55.225 56.018 -0.793 RESID 79 (K): CB 34.062 34.062 34.779 -0.717 RESID 79 (K): H 8.799 8.799 8.346 0.453 RESID 80 (A): N 121.135 121.135 121.373 -0.238 RESID 80 (A): HA 4.864 4.864 4.643 0.221 RESID 80 (A): C 174.051 174.051 174.790 -0.739 RESID 80 (A): CA 50.871 50.871 51.544 -0.673 RESID 80 (A): CB 21.127 21.127 21.940 -0.813 RESID 80 (A): H 8.126 8.126 7.728 0.398 RESID 81 (D): N 121.569 121.569 122.271 -0.702 RESID 81 (D): HA 4.868 4.868 4.919 -0.051 RESID 81 (D): CA 50.969 50.969 53.150 -2.181 RESID 81 (D): CB 41.286 41.286 43.323 -2.037 RESID 81 (D): H 8.283 8.283 8.456 -0.173 RESID 82 (E): N 120.044 120.044 121.100 -1.056 RESID 82 (E): HA 4.166 4.166 4.341 -0.175 RESID 82 (E): C 177.350 177.350 178.821 -1.471 RESID 82 (E): CA 60.218 60.218 60.385 -0.167 RESID 82 (E): CB 28.625 28.625 29.914 -1.289 RESID 82 (E): H 8.891 8.891 8.768 0.123 RESID 83 (E): N 119.348 119.348 115.624 3.724 RESID 83 (E): HA 4.147 4.147 4.143 0.004 RESID 83 (E): C 178.794 178.794 177.472 1.322 RESID 83 (E): CA 59.082 59.082 58.542 0.540 RESID 83 (E): CB 28.375 28.375 29.489 -1.114 RESID 83 (E): H 8.827 8.827 8.844 -0.017 RESID 84 (T): N 119.678 119.678 113.358 6.320 RESID 84 (T): HA 4.131 4.131 4.508 -0.377 RESID 84 (T): C 176.165 176.165 175.523 0.642 RESID 84 (T): CA 66.422 66.422 64.379 2.043 RESID 84 (T): CB 65.645 65.645 70.905 -5.260 RESID 84 (T): H 8.552 8.552 7.709 0.843 RESID 85 (I): N 123.677 123.677 123.339 0.338 RESID 85 (I): HA 3.819 3.819 3.747 0.072 RESID 85 (I): C 174.809 174.809 177.869 -3.060 RESID 85 (I): CA 65.583 65.583 66.498 -0.915 RESID 85 (I): CB 38.490 38.490 37.876 0.614 RESID 85 (I): H 8.571 8.571 9.064 -0.493 RESID 86 (R): N 119.556 119.556 119.205 0.351 RESID 86 (R): HA 4.171 4.171 4.088 0.083 RESID 86 (R): CA 59.619 59.619 59.689 -0.070 RESID 86 (R): CB 28.858 28.858 29.759 -0.901 RESID 86 (R): H 9.093 9.093 8.123 0.970 RESID 87 (A): N 121.431 121.431 122.950 -1.519 RESID 87 (A): HA 4.288 4.288 4.026 0.262 RESID 87 (A): CA 54.155 54.155 55.201 -1.046 RESID 87 (A): CB 17.072 17.072 18.071 -0.999 RESID 87 (A): H 8.206 8.206 7.835 0.371 RESID 88 (K): N 122.850 122.850 118.550 4.300 RESID 88 (K): HA 3.982 3.982 3.822 0.160 RESID 88 (K): CA 55.873 55.873 59.096 -3.223 RESID 88 (K): CB 29.823 29.823 31.866 -2.043 RESID 88 (K): H 8.145 8.145 7.880 0.265 RESID 89 (M): N 118.786 118.786 120.009 -1.223 RESID 89 (M): HA 3.810 3.810 4.042 -0.232 RESID 89 (M): CA 60.096 60.096 59.040 1.056 RESID 89 (M): CB 32.329 32.329 32.643 -0.314 RESID 89 (M): H 8.468 8.468 8.119 0.349 RESID 90 (V): N 120.770 120.770 119.604 1.166 RESID 90 (V): HA 3.827 3.827 3.644 0.183 RESID 90 (V): C 178.017 178.017 178.232 -0.215 RESID 90 (V): CA 65.625 65.625 66.654 -1.029 RESID 90 (V): CB 31.739 31.739 31.071 0.668 RESID 90 (V): H 7.504 7.504 8.080 -0.576 RESID 91 (E): N 124.409 124.409 119.095 5.314 RESID 91 (E): HA 3.788 3.788 4.122 -0.334 RESID 91 (E): C 177.612 177.612 177.848 -0.236 RESID 91 (E): CA 58.414 58.414 58.684 -0.271 RESID 91 (E): CB 31.444 31.444 29.462 1.982 RESID 91 (E): H 8.486 8.486 8.269 0.217 RESID 92 (L): N 114.680 114.680 117.803 -3.123 RESID 92 (L): HA 4.390 4.390 4.478 -0.088 RESID 92 (L): C 177.928 177.928 178.135 -0.207 RESID 92 (L): CA 55.634 55.634 55.010 0.624 RESID 92 (L): CB 40.341 40.341 42.697 -2.356 RESID 92 (L): H 8.823 8.823 7.589 1.234 RESID 93 (R): N 123.603 123.603 121.479 2.124 RESID 93 (R): HA 3.943 3.943 4.026 -0.083 RESID 93 (R): C 176.350 176.350 177.911 -1.561 RESID 93 (R): CA 59.581 59.581 58.750 0.831 RESID 93 (R): CB 28.903 28.903 29.935 -1.032 RESID 93 (R): H 7.690 7.690 8.489 -0.799 RESID 94 (A): N 122.480 122.480 119.343 3.137 RESID 94 (A): HA 4.261 4.261 4.124 0.137 RESID 94 (A): C 179.805 179.805 179.626 0.179 RESID 94 (A): CA 54.529 54.529 54.962 -0.433 RESID 94 (A): CB 16.936 16.936 18.019 -1.083 RESID 94 (A): H 7.269 7.269 7.643 -0.374 RESID 95 (T): N 116.936 116.936 114.216 2.720 RESID 95 (T): HA 4.045 4.045 4.043 0.002 RESID 95 (T): C 175.007 175.007 176.057 -1.050 RESID 95 (T): CA 65.569 65.569 66.143 -0.574 RESID 95 (T): CB 68.334 68.334 68.588 -0.254 RESID 95 (T): H 8.282 8.282 7.958 0.324 RESID 96 (A): N 124.095 124.095 122.594 1.501 RESID 96 (A): HA 3.862 3.862 4.345 -0.483 RESID 96 (A): C 178.184 178.184 179.055 -0.871 RESID 96 (A): CA 54.749 54.749 53.168 1.581 RESID 96 (A): CB 18.770 18.770 17.916 0.854 RESID 96 (A): H 8.681 8.681 7.990 0.691 RESID 97 (R): N 117.328 117.328 119.721 -2.393 RESID 97 (R): HA 3.786 3.786 4.189 -0.403 RESID 97 (R): C 176.770 176.770 178.187 -1.417 RESID 97 (R): CA 59.561 59.561 59.171 0.390 RESID 97 (R): CB 29.616 29.616 30.475 -0.859 RESID 97 (R): H 8.070 8.070 7.541 0.529 RESID 98 (E): N 118.245 118.245 120.451 -2.206 RESID 98 (E): HA 4.115 4.115 4.051 0.064 RESID 98 (E): C 178.865 178.865 179.099 -0.234 RESID 98 (E): CA 58.489 58.489 59.295 -0.806 RESID 98 (E): CB 28.512 28.512 29.395 -0.883 RESID 98 (E): H 7.855 7.855 7.827 0.028 RESID 99 (Q): N 119.735 119.735 117.468 2.267 RESID 99 (Q): HA 4.171 4.171 4.047 0.124 RESID 99 (Q): C 178.146 178.146 177.958 0.188 RESID 99 (Q): CA 58.245 58.245 57.696 0.549 RESID 99 (Q): CB 27.094 27.094 28.288 -1.194 RESID 99 (Q): H 8.312 8.312 8.234 0.078 RESID 100 (I): N 119.864 119.864 119.226 0.638 RESID 100 (I): HA 3.950 3.950 3.743 0.207 RESID 100 (I): C 178.315 178.315 178.433 -0.118 RESID 100 (I): CA 61.604 61.604 62.882 -1.278 RESID 100 (I): CB 35.496 35.496 37.341 -1.845 RESID 100 (I): H 8.445 8.445 7.720 0.725 RESID 101 (I): N 120.514 120.514 119.668 0.846 RESID 101 (I): HA 4.012 4.012 3.768 0.244 RESID 101 (I): C 177.006 177.006 178.686 -1.680 RESID 101 (I): CA 62.977 62.977 63.474 -0.497 RESID 101 (I): CB 36.661 36.661 36.684 -0.023 RESID 101 (I): H 8.329 8.329 7.878 0.451 RESID 102 (S): N 116.172 116.172 114.804 1.368 RESID 102 (S): HA 4.562 4.562 4.281 0.281 RESID 102 (S): C 173.845 173.845 175.386 -1.541 RESID 102 (S): CA 59.502 59.502 60.587 -1.085 RESID 102 (S): CB 63.012 63.012 63.149 -0.137 RESID 102 (S): H 7.882 7.882 7.846 0.036 RESID 103 (E): N 122.642 122.642 119.858 2.784 RESID 103 (E): HA 4.440 4.440 4.277 0.163 RESID 103 (E): C 175.095 175.095 176.657 -1.562 RESID 103 (E): CA 55.628 55.628 56.253 -0.625 RESID 103 (E): CB 29.813 29.813 30.361 -0.548 RESID 103 (E): H 7.735 7.735 7.570 0.165 N HA C CA CB H RESID 7 (R): 4.337 -0.363 1.781 2.374 -3.961 0.645 RESID 8 (E): 0.672 0.213 0.828 -0.559 -0.473 -0.355 RESID 9 (R): 4.465 0.447 2.043 -1.537 0.587 -0.474 RESID 10 (A): 6.349 0.251 1.507 1.047 -2.442 0.410 RESID 11 (H): 1.736 -0.230 -0.447 0.643 -3.391 0.309 RESID 12 (E): 1.904 0.290 0.148 -1.359 -0.648 -0.937 RESID 13 (A): 2.745 0.077 -0.570 -0.562 -1.155 0.317 RESID 14 (K): 0.487 0.358 -1.012 -1.531 -0.070 -0.489 RESID 15 (F): 3.634 -0.159 -2.327 -1.006 0.010 -0.003 RESID 16 (A): -1.304 0.241 -1.259 -1.437 -0.004 0.500 RESID 17 (H): 0.152 0.501 ----- -2.859 -0.646 0.170 RESID 18 (D): 3.151 0.440 ----- -2.096 1.039 -0.076 RESID 19 (A): 3.944 0.444 ----- -0.681 0.346 0.114 RESID 20 (E): -0.346 0.101 ----- -0.647 -0.969 0.296 RESID 21 (L): 1.383 -0.122 ----- -1.799 -0.744 0.440 RESID 22 (N): -0.193 0.270 ----- -0.070 2.329 0.224 RESID 23 (F): -0.546 0.002 ----- 0.592 -1.171 -0.011 RESID 24 (K): 0.382 0.381 0.381 0.120 0.466 -0.135 RESID 25 (A): 1.302 0.084 -0.820 -0.652 -0.646 0.320 RESID 26 (E): 2.472 0.065 -1.212 -1.014 -0.797 0.784 RESID 27 (A): 2.682 0.168 0.500 -0.268 -1.155 0.517 RESID 28 (R): 1.594 0.351 -2.389 -2.394 -3.040 0.255 RESID 29 (R): 4.418 -0.278 ----- -0.363 -1.462 0.720 RESID 30 (N): 2.929 0.121 -1.614 -0.580 -2.254 0.596 RESID 31 (R): 2.232 0.031 -0.893 -0.397 -0.934 0.364 RESID 32 (L): 0.227 0.274 1.112 -0.607 -0.443 1.084 RESID 33 (L): 5.598 0.148 -1.347 -0.745 0.577 1.664 RESID 34 (G): 1.321 ----- -1.651 -0.138 ----- 0.577 RESID 35 (E): 1.710 -0.005 -0.321 -0.343 -0.387 0.322 RESID 36 (W): 2.814 0.260 -0.398 -0.965 -2.743 0.844 RESID 37 (A): 2.555 0.274 -1.482 -0.498 1.464 0.582 RESID 38 (A): -1.564 0.201 -0.353 -0.395 -0.449 0.356 RESID 39 (G): 0.440 ----- 1.718 0.535 ----- -0.132 RESID 40 (L): 5.386 -0.158 1.067 1.217 -1.080 0.172 RESID 41 (L): 1.827 0.087 -1.817 -1.995 -0.490 0.071 RESID 42 (G): 3.781 ----- 0.747 0.663 ----- -0.178 RESID 43 (K): -0.603 0.028 0.810 -0.256 -0.974 0.083 RESID 44 (T): 3.420 0.212 -1.103 -1.706 0.211 0.800 RESID 45 (G): -0.392 ----- 0.802 -1.017 ----- 0.225 RESID 46 (D): 6.009 -0.185 -0.240 1.779 -2.364 1.236 RESID 47 (D): -0.389 0.247 ----- -1.339 -0.996 0.381 RESID 48 (A): 1.910 -0.086 ----- -0.868 -2.147 -0.499 RESID 49 (R): 0.735 0.108 ----- -0.680 -0.592 0.061 RESID 50 (A): -1.213 0.192 ----- -1.036 -0.727 0.799 RESID 51 (Y): -1.254 0.067 0.481 -0.466 -0.486 0.483 RESID 52 (A): 3.205 -0.251 -0.986 0.256 -1.780 0.497 RESID 53 (L): 0.621 0.062 -1.859 -0.911 -0.974 -0.348 RESID 54 (T): -1.629 0.356 ----- -2.898 ----- 0.095 RESID 55 (V): 3.818 -0.059 ----- 0.536 -1.994 -0.019 RESID 56 (V): -1.308 0.481 ----- -3.130 1.580 0.160 RESID 57 (T): 7.096 0.501 ----- -3.087 0.829 -0.329 RESID 58 (S): 4.496 0.272 ----- -2.299 -0.193 0.457 RESID 59 (D): 5.753 0.049 ----- 0.309 -1.627 0.775 RESID 60 (F): ----- -0.747 ----- 2.880 -4.969 ----- RESID 63 (P): ----- 0.237 ----- 0.010 0.224 ----- RESID 64 (G): -1.027 ----- ----- 0.537 ----- 0.820 RESID 65 (D): 0.720 0.250 ----- 0.116 -0.850 0.006 RESID 67 (D): -1.813 -0.208 ----- 1.550 -2.616 -0.498 RESID 68 (V): 1.427 0.062 ----- 0.469 -0.247 -0.333 RESID 69 (F): -0.724 -0.017 ----- -0.236 -0.505 0.151 RESID 70 (R): -1.479 -0.109 0.256 -0.414 0.355 -0.193 RESID 71 (K): 2.725 0.138 -1.070 -0.065 -0.369 0.216 RESID 72 (L): 0.130 -0.123 -0.933 -0.300 0.058 0.710 RESID 73 (A): -0.476 -0.077 1.292 -0.692 -1.621 0.998 RESID 74 (A): 2.596 0.128 1.961 0.359 -1.117 -0.137 RESID 75 (D): 1.397 -0.207 -0.293 0.113 -3.623 0.742 RESID 76 (L): -4.707 0.014 -0.831 0.096 1.498 0.476 RESID 77 (E): 2.666 0.212 -0.343 1.041 -0.161 -0.248 RESID 78 (G): 5.456 ----- -1.496 -0.717 ----- 0.960 RESID 79 (K): 1.411 0.163 -0.255 -0.793 -0.717 0.453 RESID 80 (A): -0.238 0.221 -0.739 -0.673 -0.813 0.398 RESID 81 (D): -0.702 -0.051 ----- -2.181 -2.037 -0.173 RESID 82 (E): -1.056 -0.175 -1.471 -0.167 -1.289 0.123 RESID 83 (E): 3.724 0.004 1.322 0.540 -1.114 -0.017 RESID 84 (T): 6.320 -0.377 0.642 2.043 -5.260 0.843 RESID 85 (I): 0.338 0.072 -3.060 -0.915 0.614 -0.493 RESID 86 (R): 0.351 0.083 ----- -0.070 -0.901 0.970 RESID 87 (A): -1.519 0.262 ----- -1.046 -0.999 0.371 RESID 88 (K): 4.300 0.160 ----- -3.223 -2.043 0.265 RESID 89 (M): -1.223 -0.232 ----- 1.056 -0.314 0.349 RESID 90 (V): 1.166 0.183 -0.215 -1.029 0.668 -0.576 RESID 91 (E): 5.314 -0.334 -0.236 -0.271 1.982 0.217 RESID 92 (L): -3.123 -0.088 -0.207 0.624 -2.356 1.234 RESID 93 (R): 2.124 -0.083 -1.561 0.831 -1.032 -0.799 RESID 94 (A): 3.137 0.137 0.179 -0.433 -1.083 -0.374 RESID 95 (T): 2.720 0.002 -1.050 -0.574 -0.254 0.324 RESID 96 (A): 1.501 -0.483 -0.871 1.581 0.854 0.691 RESID 97 (R): -2.393 -0.403 -1.417 0.390 -0.859 0.529 RESID 98 (E): -2.206 0.064 -0.234 -0.806 -0.883 0.028 RESID 99 (Q): 2.267 0.124 0.188 0.549 -1.194 0.078 RESID 100 (I): 0.638 0.207 -0.118 -1.278 -1.845 0.725 RESID 101 (I): 0.846 0.244 -1.680 -0.497 -0.023 0.451 RESID 102 (S): 1.368 0.281 -1.541 -1.085 -0.137 0.036 RESID 103 (E): 2.784 0.163 -1.562 -0.625 -0.548 0.165 DATA CS_STAT_INFO N RMS: 2.819 ppm Count: 93 Average Difference: -1.532 +/- 2.379 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 89 Average Difference: -0.072 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 1.207 ppm Count: 64 Average Difference: 0.399 +/- 1.149 ppm DATA CS_STAT_INFO CA RMS: 1.235 ppm Count: 95 Average Difference: 0.435 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.594 ppm Count: 88 Average Difference: 0.849 +/- 1.357 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 93 Average Difference: -0.260 +/- 0.472 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 122.519 0.029 RESID 4 (F): HA 4.683 4.683 4.442 0.241 RESID 4 (F): CA 57.607 57.607 58.291 -0.684 RESID 4 (F): CB 38.895 38.895 39.552 -0.657 RESID 4 (F): H 8.328 8.328 7.690 0.638 RESID 7 (R): N 121.962 121.962 118.017 3.945 RESID 7 (R): HA 4.256 4.256 4.403 -0.147 RESID 7 (R): C 176.683 176.683 174.838 1.845 RESID 7 (R): CA 57.087 57.087 54.809 2.278 RESID 7 (R): CB 29.362 29.362 33.419 -4.056 RESID 7 (R): H 8.321 8.321 7.510 0.811 RESID 8 (E): N 121.095 121.095 120.047 1.048 RESID 8 (E): HA 4.251 4.251 4.040 0.211 RESID 8 (E): C 176.964 176.964 175.706 1.258 RESID 8 (E): CA 56.933 56.933 57.020 -0.087 RESID 8 (E): CB 28.855 28.855 30.151 -1.296 RESID 8 (E): H 8.388 8.388 8.627 -0.239 RESID 9 (R): N 121.310 121.310 117.042 4.268 RESID 9 (R): HA 4.340 4.340 3.894 0.446 RESID 9 (R): C 176.563 176.563 175.713 0.850 RESID 9 (R): CA 56.413 56.413 57.516 -1.103 RESID 9 (R): CB 29.669 29.669 28.399 1.270 RESID 9 (R): H 8.268 8.268 8.694 -0.426 RESID 10 (A): N 124.224 124.224 117.947 6.277 RESID 10 (A): HA 4.318 4.318 4.135 0.183 RESID 10 (A): C 178.129 178.129 177.642 0.487 RESID 10 (A): CA 52.947 52.947 52.674 0.273 RESID 10 (A): CB 17.756 17.756 19.673 -1.917 RESID 10 (A): H 8.222 8.222 8.228 -0.006 RESID 11 (H): N 118.081 118.081 116.005 2.076 RESID 11 (H): HA 4.699 4.699 5.039 -0.340 RESID 11 (H): C 175.013 175.013 177.134 -2.121 RESID 11 (H): CA 56.255 56.255 57.298 -1.043 RESID 11 (H): CB 28.767 28.767 31.193 -2.426 RESID 11 (H): H 8.486 8.486 8.101 0.385 RESID 12 (E): N 121.492 121.492 121.761 -0.269 RESID 12 (E): HA 4.278 4.278 4.232 0.046 RESID 12 (E): C 176.808 176.808 177.329 -0.521 RESID 12 (E): CA 57.621 57.621 59.403 -1.782 RESID 12 (E): CB 28.853 28.853 29.977 -1.124 RESID 12 (E): H 8.370 8.370 8.891 -0.521 RESID 13 (A): N 123.583 123.583 119.890 3.693 RESID 13 (A): HA 4.304 4.304 4.605 -0.301 RESID 13 (A): C 178.197 178.197 178.347 -0.150 RESID 13 (A): CA 54.051 54.051 52.671 1.380 RESID 13 (A): CB 17.788 17.788 19.137 -1.349 RESID 13 (A): H 8.426 8.426 7.886 0.540 RESID 14 (K): N 119.772 119.772 119.619 0.153 RESID 14 (K): HA 4.218 4.218 3.780 0.438 RESID 14 (K): C 176.757 176.757 176.547 0.210 RESID 14 (K): CA 57.110 57.110 58.391 -1.281 RESID 14 (K): CB 31.743 31.743 31.559 0.184 RESID 14 (K): H 8.073 8.073 8.296 -0.223 RESID 15 (F): N 118.073 118.073 114.423 3.650 RESID 15 (F): HA 4.444 4.444 4.675 -0.231 RESID 15 (F): C 175.635 175.635 177.893 -2.258 RESID 15 (F): CA 59.001 59.001 58.513 0.488 RESID 15 (F): CB 38.491 38.491 39.354 -0.863 RESID 15 (F): H 7.926 7.926 7.622 0.304 RESID 16 (A): N 122.453 122.453 124.596 -2.143 RESID 16 (A): HA 4.306 4.306 4.009 0.297 RESID 16 (A): C 177.641 177.641 178.840 -1.199 RESID 16 (A): CA 53.052 53.052 54.362 -1.310 RESID 16 (A): CB 18.021 18.021 18.139 -0.118 RESID 16 (A): H 8.137 8.137 8.024 0.113 RESID 17 (H): N 115.587 115.587 116.585 -0.998 RESID 17 (H): HA 4.825 4.825 4.546 0.279 RESID 17 (H): CA 55.095 55.095 57.313 -2.218 RESID 17 (H): CB 28.958 28.958 28.683 0.275 RESID 17 (H): H 8.051 8.051 7.938 0.113 RESID 18 (D): N 121.432 121.432 118.080 3.352 RESID 18 (D): HA 4.790 4.790 4.317 0.473 RESID 18 (D): CA 53.582 53.582 55.523 -1.940 RESID 18 (D): CB 40.787 40.787 39.843 0.944 RESID 18 (D): H 7.913 7.913 7.725 0.188 RESID 19 (A): N 126.983 126.983 124.249 2.734 RESID 19 (A): HA 4.296 4.296 3.853 0.443 RESID 19 (A): CA 54.047 54.047 54.718 -0.671 RESID 19 (A): CB 17.859 17.859 17.360 0.498 RESID 19 (A): H 8.599 8.599 8.490 0.109 RESID 20 (E): N 119.997 119.997 119.889 0.108 RESID 20 (E): HA 4.329 4.329 4.218 0.111 RESID 20 (E): CA 58.378 58.378 58.601 -0.223 RESID 20 (E): CB 28.877 28.877 29.740 -0.863 RESID 20 (E): H 8.377 8.377 8.139 0.238 RESID 21 (L): N 122.484 122.484 121.160 1.324 RESID 21 (L): HA 4.163 4.163 4.232 -0.069 RESID 21 (L): CA 57.125 57.125 59.078 -1.953 RESID 21 (L): CB 41.030 41.030 42.256 -1.226 RESID 21 (L): H 8.117 8.117 7.540 0.577 RESID 22 (N): N 117.879 117.879 114.812 3.067 RESID 22 (N): HA 4.692 4.692 4.599 0.093 RESID 22 (N): CA 56.338 56.338 54.578 1.760 RESID 22 (N): CB 40.138 40.138 37.456 2.682 RESID 22 (N): H 8.507 8.507 8.688 -0.181 RESID 23 (F): N 121.096 121.096 117.307 3.789 RESID 23 (F): HA 4.463 4.463 4.719 -0.256 RESID 23 (F): CA 60.239 60.239 57.773 2.466 RESID 23 (F): CB 38.032 38.032 40.873 -2.841 RESID 23 (F): H 8.465 8.465 7.662 0.803 RESID 24 (K): N 120.580 120.580 119.916 0.664 RESID 24 (K): HA 4.171 4.171 4.511 -0.340 RESID 24 (K): C 179.309 179.309 177.128 2.181 RESID 24 (K): CA 59.041 59.041 57.149 1.892 RESID 24 (K): CB 32.387 32.387 33.845 -1.458 RESID 24 (K): H 8.427 8.427 8.075 0.352 RESID 25 (A): N 123.682 123.682 122.668 1.014 RESID 25 (A): HA 4.121 4.121 4.020 0.101 RESID 25 (A): C 178.243 178.243 179.211 -0.968 RESID 25 (A): CA 54.465 54.465 55.427 -0.962 RESID 25 (A): CB 17.699 17.699 18.359 -0.660 RESID 25 (A): H 8.768 8.768 8.120 0.648 RESID 26 (E): N 122.051 122.051 118.224 3.827 RESID 26 (E): HA 4.021 4.021 3.951 0.070 RESID 26 (E): C 177.265 177.265 178.033 -0.768 RESID 26 (E): CA 58.461 58.461 58.962 -0.501 RESID 26 (E): CB 28.762 28.762 28.388 0.374 RESID 26 (E): H 8.532 8.532 8.420 0.112 RESID 27 (A): N 122.124 122.124 122.399 -0.275 RESID 27 (A): HA 4.325 4.325 4.167 0.158 RESID 27 (A): C 180.552 180.552 179.877 0.675 RESID 27 (A): CA 54.169 54.169 53.874 0.295 RESID 27 (A): CB 17.109 17.109 18.722 -1.613 RESID 27 (A): H 8.048 8.048 7.320 0.728 RESID 28 (R): N 120.501 120.501 119.540 0.961 RESID 28 (R): HA 4.412 4.412 4.010 0.403 RESID 28 (R): C 176.309 176.309 179.340 -3.031 RESID 28 (R): CA 55.969 55.969 58.718 -2.749 RESID 28 (R): CB 26.915 26.915 29.961 -3.046 RESID 28 (R): H 8.046 8.046 8.226 -0.180 RESID 29 (R): N 122.842 122.842 118.282 4.560 RESID 29 (R): HA 3.698 3.698 3.965 -0.267 RESID 29 (R): CA 59.416 59.416 59.518 -0.102 RESID 29 (R): CB 28.148 28.148 29.273 -1.125 RESID 29 (R): H 8.908 8.908 8.566 0.342 RESID 30 (N): N 120.150 120.150 117.370 2.780 RESID 30 (N): HA 4.634 4.634 4.615 0.019 RESID 30 (N): C 175.888 175.888 177.138 -1.250 RESID 30 (N): CA 55.407 55.407 55.189 0.218 RESID 30 (N): CB 35.935 35.935 38.126 -2.191 RESID 30 (N): H 8.402 8.402 8.053 0.349 RESID 31 (R): N 123.400 123.400 119.413 3.987 RESID 31 (R): HA 4.282 4.282 4.254 0.028 RESID 31 (R): C 177.804 177.804 176.555 1.249 RESID 31 (R): CA 58.950 58.950 57.477 1.473 RESID 31 (R): CB 29.121 29.121 29.920 -0.799 RESID 31 (R): H 7.996 7.996 7.880 0.116 RESID 32 (L): N 119.872 119.872 117.403 2.469 RESID 32 (L): HA 4.291 4.291 4.477 -0.186 RESID 32 (L): C 180.602 180.602 178.241 2.361 RESID 32 (L): CA 57.246 57.246 55.512 1.734 RESID 32 (L): CB 41.170 41.170 42.952 -1.782 RESID 32 (L): H 8.742 8.742 7.607 1.135 RESID 33 (L): N 124.468 124.468 121.057 3.411 RESID 33 (L): HA 4.301 4.301 4.238 0.063 RESID 33 (L): C 177.992 177.992 178.932 -0.940 RESID 33 (L): CA 57.015 57.015 59.184 -2.168 RESID 33 (L): CB 42.239 42.239 42.096 0.143 RESID 33 (L): H 9.249 9.249 7.936 1.313 RESID 34 (G): N 109.045 109.045 105.321 3.724 RESID 34 (G): C 174.530 174.530 175.784 -1.254 RESID 34 (G): CA 47.447 47.447 47.218 0.229 RESID 34 (G): H 8.873 8.873 8.217 0.656 RESID 35 (E): N 123.414 123.414 122.092 1.322 RESID 35 (E): HA 4.177 4.177 4.142 0.035 RESID 35 (E): C 178.866 178.866 178.339 0.527 RESID 35 (E): CA 59.031 59.031 58.967 0.064 RESID 35 (E): CB 28.963 28.963 29.122 -0.159 RESID 35 (E): H 8.920 8.920 8.436 0.484 RESID 36 (W): N 124.774 124.774 122.407 2.367 RESID 36 (W): HA 4.583 4.583 4.336 0.247 RESID 36 (W): C 177.618 177.618 177.989 -0.371 RESID 36 (W): CA 59.618 59.618 60.637 -1.019 RESID 36 (W): CB 26.594 26.594 29.376 -2.782 RESID 36 (W): H 8.510 8.510 7.805 0.705 RESID 37 (A): N 123.777 123.777 121.152 2.625 RESID 37 (A): HA 3.377 3.377 3.110 0.267 RESID 37 (A): C 177.427 177.427 178.969 -1.542 RESID 37 (A): CA 53.849 53.849 54.550 -0.701 RESID 37 (A): CB 19.046 19.046 17.580 1.466 RESID 37 (A): H 9.122 9.122 8.404 0.718 RESID 38 (A): N 119.259 119.259 120.058 -0.799 RESID 38 (A): HA 3.494 3.494 3.574 -0.080 RESID 38 (A): C 178.670 178.670 179.480 -0.810 RESID 38 (A): CA 54.443 54.443 54.984 -0.541 RESID 38 (A): CB 17.689 17.689 18.120 -0.431 RESID 38 (A): H 8.772 8.772 8.444 0.328 RESID 39 (G): N 104.027 104.027 104.935 -0.908 RESID 39 (G): C 177.232 177.232 176.132 1.100 RESID 39 (G): CA 46.422 46.422 46.446 -0.024 RESID 39 (G): H 7.733 7.733 7.889 -0.156 RESID 40 (L): N 125.448 125.448 121.247 4.201 RESID 40 (L): HA 4.085 4.085 4.017 0.068 RESID 40 (L): C 178.203 178.203 177.793 0.410 RESID 40 (L): CA 56.718 56.718 56.057 0.661 RESID 40 (L): CB 41.339 41.339 42.043 -0.704 RESID 40 (L): H 7.492 7.492 7.104 0.388 RESID 41 (L): N 117.234 117.234 114.873 2.361 RESID 41 (L): HA 4.107 4.107 3.905 0.202 RESID 41 (L): C 176.119 176.119 177.820 -1.701 RESID 41 (L): CA 53.882 53.882 56.459 -2.576 RESID 41 (L): CB 41.653 41.653 42.131 -0.478 RESID 41 (L): H 7.676 7.676 7.778 -0.102 RESID 42 (G): N 109.595 109.595 104.902 4.693 RESID 42 (G): C 173.775 173.775 174.614 -0.839 RESID 42 (G): CA 45.248 45.248 44.914 0.334 RESID 42 (G): H 7.869 7.869 7.633 0.236 RESID 43 (K): N 119.965 119.965 121.925 -1.960 RESID 43 (K): HA 4.712 4.712 4.447 0.265 RESID 43 (K): C 175.246 175.246 175.950 -0.704 RESID 43 (K): CA 54.770 54.770 55.726 -0.956 RESID 43 (K): CB 33.771 33.771 33.248 0.522 RESID 43 (K): H 8.079 8.079 8.367 -0.288 RESID 44 (T): N 114.199 114.199 110.964 3.235 RESID 44 (T): HA 4.749 4.749 4.360 0.389 RESID 44 (T): C 174.392 174.392 175.022 -0.630 RESID 44 (T): CA 58.992 58.992 61.320 -2.328 RESID 44 (T): CB 71.762 71.762 71.731 0.031 RESID 44 (T): H 8.934 8.934 7.962 0.972 RESID 45 (G): N 109.657 109.657 114.912 -5.255 RESID 45 (G): C 175.330 175.330 175.176 0.154 RESID 45 (G): CA 46.145 46.145 45.508 0.637 RESID 45 (G): H 8.862 8.862 8.430 0.432 RESID 46 (D): N 128.403 128.403 123.823 4.580 RESID 46 (D): HA 4.533 4.533 4.579 -0.046 RESID 46 (D): C 177.343 177.343 177.256 0.087 RESID 46 (D): CA 56.485 56.485 55.836 0.650 RESID 46 (D): CB 39.878 39.878 40.824 -0.946 RESID 46 (D): H 9.283 9.283 8.691 0.592 RESID 47 (D): N 121.367 121.367 120.355 1.012 RESID 47 (D): HA 4.636 4.636 4.340 0.296 RESID 47 (D): CA 56.140 56.140 57.603 -1.463 RESID 47 (D): CB 39.976 39.976 41.065 -1.089 RESID 47 (D): H 8.488 8.488 7.754 0.734 RESID 48 (A): N 123.210 123.210 121.870 1.340 RESID 48 (A): HA 3.917 3.917 3.975 -0.058 RESID 48 (A): CA 54.047 54.047 55.151 -1.104 RESID 48 (A): CB 16.642 16.642 18.667 -2.025 RESID 48 (A): H 7.235 7.235 7.802 -0.567 RESID 49 (R): N 120.088 120.088 119.558 0.530 RESID 49 (R): HA 4.108 4.108 3.947 0.161 RESID 49 (R): CA 58.700 58.700 59.502 -0.802 RESID 49 (R): CB 29.565 29.565 30.128 -0.563 RESID 49 (R): H 7.777 7.777 7.539 0.238 RESID 50 (A): N 120.988 120.988 121.357 -0.369 RESID 50 (A): HA 4.191 4.191 4.009 0.182 RESID 50 (A): CA 54.083 54.083 54.894 -0.811 RESID 50 (A): CB 17.279 17.279 18.523 -1.244 RESID 50 (A): H 8.350 8.350 8.012 0.338 RESID 51 (Y): N 119.264 119.264 118.345 0.919 RESID 51 (Y): HA 4.201 4.201 4.124 0.077 RESID 51 (Y): C 178.335 178.335 178.140 0.195 RESID 51 (Y): CA 61.087 61.087 61.161 -0.074 RESID 51 (Y): CB 37.840 37.840 38.758 -0.918 RESID 51 (Y): H 8.054 8.054 7.846 0.208 RESID 52 (A): N 124.002 124.002 120.997 3.005 RESID 52 (A): HA 3.867 3.867 4.186 -0.319 RESID 52 (A): C 178.352 178.352 177.881 0.471 RESID 52 (A): CA 55.070 55.070 54.717 0.353 RESID 52 (A): CB 16.835 16.835 18.966 -2.131 RESID 52 (A): H 8.611 8.611 8.408 0.203 RESID 53 (L): N 116.323 116.323 114.101 2.222 RESID 53 (L): HA 4.284 4.284 4.525 -0.241 RESID 53 (L): C 177.452 177.452 177.290 0.162 RESID 53 (L): CA 55.862 55.862 55.186 0.676 RESID 53 (L): CB 41.275 41.275 42.092 -0.817 RESID 53 (L): H 7.591 7.591 7.831 -0.240 RESID 54 (T): N 110.782 110.782 115.334 -4.552 RESID 54 (T): HA 4.392 4.392 4.380 0.012 RESID 54 (T): CA 62.390 62.390 63.389 -0.999 RESID 54 (T): H 7.947 7.947 7.611 0.336 RESID 55 (V): N 123.763 123.763 118.321 5.442 RESID 55 (V): HA 3.882 3.882 4.188 -0.306 RESID 55 (V): CA 62.744 62.744 63.276 -0.532 RESID 55 (V): CB 29.871 29.871 31.553 -1.682 RESID 55 (V): H 7.171 7.171 7.524 -0.353 RESID 56 (V): N 118.917 118.917 119.068 -0.151 RESID 56 (V): HA 4.390 4.390 4.137 0.253 RESID 56 (V): CA 60.780 60.780 62.678 -1.898 RESID 56 (V): CB 33.490 33.490 28.932 4.558 RESID 56 (V): H 7.409 7.409 7.883 -0.474 RESID 57 (T): N 115.599 115.599 114.591 1.008 RESID 57 (T): HA 4.532 4.532 4.375 0.157 RESID 57 (T): CA 60.614 60.614 63.048 -2.434 RESID 57 (T): CB 68.892 68.892 69.295 -0.403 RESID 57 (T): H 7.916 7.916 8.159 -0.243 RESID 58 (S): N 120.007 120.007 118.220 1.787 RESID 58 (S): HA 4.547 4.547 4.213 0.334 RESID 58 (S): CA 57.770 57.770 61.445 -3.675 RESID 58 (S): CB 63.162 63.162 63.741 -0.579 RESID 58 (S): H 8.580 8.580 8.390 0.190 RESID 59 (D): N 122.731 122.731 119.471 3.260 RESID 59 (D): HA 4.690 4.690 4.787 -0.097 RESID 59 (D): CA 53.456 53.456 53.928 -0.472 RESID 59 (D): CB 40.748 40.748 41.313 -0.565 RESID 59 (D): H 8.399 8.399 7.504 0.895 RESID 60 (F): HA 4.168 4.168 4.735 -0.567 RESID 60 (F): CA 60.054 60.054 58.284 1.770 RESID 60 (F): CB 35.813 35.813 41.785 -5.972 RESID 63 (P): HA 4.596 4.596 4.546 0.050 RESID 63 (P): CA 62.948 62.948 62.802 0.146 RESID 63 (P): CB 31.527 31.527 31.122 0.405 RESID 64 (G): N 110.688 110.688 114.885 -4.197 RESID 64 (G): CA 44.670 44.670 44.588 0.082 RESID 64 (G): H 8.725 8.725 7.751 0.974 RESID 65 (D): N 122.028 122.028 121.483 0.545 RESID 65 (D): HA 4.663 4.663 4.588 0.075 RESID 65 (D): CA 55.765 55.765 55.711 0.054 RESID 65 (D): CB 40.462 40.462 41.222 -0.760 RESID 65 (D): H 8.649 8.649 8.569 0.080 RESID 67 (D): N 120.095 120.095 121.236 -1.141 RESID 67 (D): HA 4.581 4.581 4.724 -0.143 RESID 67 (D): CA 56.553 56.553 54.906 1.647 RESID 67 (D): CB 39.871 39.871 42.062 -2.191 RESID 67 (D): H 8.181 8.181 8.510 -0.329 RESID 68 (V): N 123.206 123.206 121.488 1.718 RESID 68 (V): HA 3.817 3.817 3.800 0.017 RESID 68 (V): CA 65.715 65.715 65.543 0.172 RESID 68 (V): CB 31.425 31.425 31.745 -0.320 RESID 68 (V): H 8.014 8.014 7.894 0.120 RESID 69 (F): N 120.318 120.318 120.670 -0.352 RESID 69 (F): HA 4.122 4.122 4.072 0.050 RESID 69 (F): CA 61.742 61.742 62.030 -0.288 RESID 69 (F): CB 38.241 38.241 38.648 -0.407 RESID 69 (F): H 8.501 8.501 7.845 0.656 RESID 70 (R): N 117.820 117.820 119.131 -1.311 RESID 70 (R): HA 3.712 3.712 3.582 0.130 RESID 70 (R): C 178.813 178.813 178.150 0.663 RESID 70 (R): CA 58.846 58.846 59.112 -0.266 RESID 70 (R): CB 29.782 29.782 29.822 -0.040 RESID 70 (R): H 8.598 8.598 8.349 0.249 RESID 71 (K): N 121.726 121.726 120.485 1.241 RESID 71 (K): HA 4.223 4.223 4.037 0.186 RESID 71 (K): C 177.020 177.020 178.374 -1.354 RESID 71 (K): CA 58.490 58.490 59.183 -0.693 RESID 71 (K): CB 31.886 31.886 32.134 -0.248 RESID 71 (K): H 7.658 7.658 8.037 -0.379 RESID 72 (L): N 119.355 119.355 118.508 0.847 RESID 72 (L): HA 4.025 4.025 4.281 -0.256 RESID 72 (L): C 177.378 177.378 178.899 -1.521 RESID 72 (L): CA 56.986 56.986 57.275 -0.289 RESID 72 (L): CB 41.846 41.846 41.912 -0.066 RESID 72 (L): H 8.173 8.173 7.570 0.603 RESID 73 (A): N 121.169 121.169 122.318 -1.149 RESID 73 (A): HA 3.732 3.732 3.893 -0.161 RESID 73 (A): C 179.644 179.644 178.243 1.401 RESID 73 (A): CA 53.824 53.824 54.535 -0.711 RESID 73 (A): CB 16.536 16.536 18.187 -1.651 RESID 73 (A): H 9.151 9.151 8.355 0.795 RESID 74 (A): N 119.383 119.383 116.473 2.910 RESID 74 (A): HA 4.363 4.363 4.247 0.116 RESID 74 (A): C 179.752 179.752 177.206 2.546 RESID 74 (A): CA 53.524 53.524 52.895 0.629 RESID 74 (A): CB 17.644 17.644 18.590 -0.947 RESID 74 (A): H 7.379 7.379 7.519 -0.140 RESID 75 (D): N 120.226 120.226 117.809 2.417 RESID 75 (D): HA 4.495 4.495 4.777 -0.282 RESID 75 (D): C 177.704 177.704 177.112 0.592 RESID 75 (D): CA 55.987 55.987 55.108 0.878 RESID 75 (D): CB 38.944 38.944 43.864 -4.920 RESID 75 (D): H 8.474 8.474 7.770 0.704 RESID 76 (L): N 115.468 115.468 120.860 -5.392 RESID 76 (L): HA 4.392 4.392 4.266 0.126 RESID 76 (L): C 174.790 174.790 176.706 -1.916 RESID 76 (L): CA 52.624 52.624 53.126 -0.502 RESID 76 (L): CB 40.199 40.199 39.979 0.220 RESID 76 (L): H 8.599 8.599 8.091 0.508 RESID 77 (E): N 124.833 124.833 121.429 3.404 RESID 77 (E): HA 4.340 4.340 4.022 0.318 RESID 77 (E): C 176.953 176.953 177.432 -0.479 RESID 77 (E): CA 58.311 58.311 57.681 0.630 RESID 77 (E): CB 28.615 28.615 29.079 -0.464 RESID 77 (E): H 7.115 7.115 7.770 -0.655 RESID 78 (G): N 118.193 118.193 112.789 5.404 RESID 78 (G): C 173.075 173.075 174.608 -1.533 RESID 78 (G): CA 45.105 45.105 45.849 -0.744 RESID 78 (G): H 9.371 9.371 8.546 0.825 RESID 79 (K): N 120.237 120.237 118.657 1.580 RESID 79 (K): HA 4.631 4.631 4.400 0.231 RESID 79 (K): C 175.050 175.050 175.309 -0.259 RESID 79 (K): CA 55.225 55.225 56.296 -1.071 RESID 79 (K): CB 34.062 34.062 35.393 -1.331 RESID 79 (K): H 8.799 8.799 8.332 0.467 RESID 80 (A): N 121.135 121.135 124.133 -2.998 RESID 80 (A): HA 4.864 4.864 4.717 0.147 RESID 80 (A): C 174.051 174.051 174.749 -0.698 RESID 80 (A): CA 50.871 50.871 51.641 -0.770 RESID 80 (A): CB 21.127 21.127 20.968 0.159 RESID 80 (A): H 8.126 8.126 7.983 0.143 RESID 81 (D): N 121.569 121.569 123.636 -2.067 RESID 81 (D): HA 4.868 4.868 4.761 0.107 RESID 81 (D): CA 50.969 50.969 53.812 -2.842 RESID 81 (D): CB 41.286 41.286 42.233 -0.947 RESID 81 (D): H 8.283 8.283 8.502 -0.219 RESID 82 (E): N 120.044 120.044 121.157 -1.113 RESID 82 (E): HA 4.166 4.166 4.306 -0.140 RESID 82 (E): C 177.350 177.350 178.812 -1.462 RESID 82 (E): CA 60.218 60.218 60.558 -0.340 RESID 82 (E): CB 28.625 28.625 29.711 -1.086 RESID 82 (E): H 8.891 8.891 8.887 0.004 RESID 83 (E): N 119.348 119.348 117.319 2.029 RESID 83 (E): HA 4.147 4.147 4.140 0.007 RESID 83 (E): C 178.794 178.794 177.414 1.380 RESID 83 (E): CA 59.082 59.082 58.493 0.589 RESID 83 (E): CB 28.375 28.375 29.590 -1.216 RESID 83 (E): H 8.827 8.827 8.652 0.175 RESID 84 (T): N 119.678 119.678 112.154 7.524 RESID 84 (T): HA 4.131 4.131 4.435 -0.304 RESID 84 (T): C 176.165 176.165 175.398 0.767 RESID 84 (T): CA 66.422 66.422 63.659 2.763 RESID 84 (T): CB 65.645 65.645 70.142 -4.497 RESID 84 (T): H 8.552 8.552 7.898 0.654 RESID 85 (I): N 123.677 123.677 124.330 -0.653 RESID 85 (I): HA 3.819 3.819 3.720 0.099 RESID 85 (I): C 174.809 174.809 177.514 -2.705 RESID 85 (I): CA 65.583 65.583 66.755 -1.172 RESID 85 (I): CB 38.490 38.490 37.996 0.494 RESID 85 (I): H 8.571 8.571 8.779 -0.208 RESID 86 (R): N 119.556 119.556 119.067 0.489 RESID 86 (R): HA 4.171 4.171 4.038 0.133 RESID 86 (R): CA 59.619 59.619 59.170 0.449 RESID 86 (R): CB 28.858 28.858 29.650 -0.792 RESID 86 (R): H 9.093 9.093 7.993 1.100 RESID 87 (A): N 121.431 121.431 122.361 -0.930 RESID 87 (A): HA 4.288 4.288 4.020 0.268 RESID 87 (A): CA 54.155 54.155 55.191 -1.036 RESID 87 (A): CB 17.072 17.072 17.996 -0.924 RESID 87 (A): H 8.206 8.206 7.691 0.515 RESID 88 (K): N 122.850 122.850 118.209 4.641 RESID 88 (K): HA 3.982 3.982 3.720 0.262 RESID 88 (K): CA 55.873 55.873 59.046 -3.173 RESID 88 (K): CB 29.823 29.823 31.664 -1.841 RESID 88 (K): H 8.145 8.145 8.240 -0.095 RESID 89 (M): N 118.786 118.786 118.502 0.284 RESID 89 (M): HA 3.810 3.810 4.110 -0.300 RESID 89 (M): CA 60.096 60.096 58.740 1.356 RESID 89 (M): CB 32.329 32.329 32.480 -0.151 RESID 89 (M): H 8.468 8.468 8.248 0.220 RESID 90 (V): N 120.770 120.770 119.858 0.912 RESID 90 (V): HA 3.827 3.827 3.637 0.190 RESID 90 (V): C 178.017 178.017 177.973 0.044 RESID 90 (V): CA 65.625 65.625 66.702 -1.077 RESID 90 (V): CB 31.739 31.739 31.495 0.244 RESID 90 (V): H 7.504 7.504 7.497 0.007 RESID 91 (E): N 124.409 124.409 120.975 3.434 RESID 91 (E): HA 3.788 3.788 3.964 -0.176 RESID 91 (E): C 177.612 177.612 179.231 -1.619 RESID 91 (E): CA 58.414 58.414 59.695 -1.281 RESID 91 (E): CB 31.444 31.444 29.587 1.857 RESID 91 (E): H 8.486 8.486 8.315 0.171 RESID 92 (L): N 114.680 114.680 118.530 -3.850 RESID 92 (L): HA 4.390 4.390 4.137 0.253 RESID 92 (L): C 177.928 177.928 179.118 -1.190 RESID 92 (L): CA 55.634 55.634 56.831 -1.197 RESID 92 (L): CB 40.341 40.341 41.803 -1.462 RESID 92 (L): H 8.823 8.823 7.964 0.859 RESID 93 (R): N 123.603 123.603 120.343 3.260 RESID 93 (R): HA 3.943 3.943 4.014 -0.071 RESID 93 (R): C 176.350 176.350 178.392 -2.042 RESID 93 (R): CA 59.581 59.581 59.201 0.380 RESID 93 (R): CB 28.903 28.903 29.840 -0.937 RESID 93 (R): H 7.690 7.690 8.044 -0.354 RESID 94 (A): N 122.480 122.480 121.009 1.471 RESID 94 (A): HA 4.261 4.261 4.137 0.124 RESID 94 (A): C 179.805 179.805 179.727 0.078 RESID 94 (A): CA 54.529 54.529 54.986 -0.457 RESID 94 (A): CB 16.936 16.936 18.335 -1.399 RESID 94 (A): H 7.269 7.269 7.664 -0.395 RESID 95 (T): N 116.936 116.936 114.756 2.180 RESID 95 (T): HA 4.045 4.045 4.045 -0.000 RESID 95 (T): C 175.007 175.007 176.270 -1.263 RESID 95 (T): CA 65.569 65.569 66.575 -1.006 RESID 95 (T): CB 68.334 68.334 68.743 -0.409 RESID 95 (T): H 8.282 8.282 7.949 0.333 RESID 96 (A): N 124.095 124.095 124.197 -0.102 RESID 96 (A): HA 3.862 3.862 3.966 -0.104 RESID 96 (A): C 178.184 178.184 178.769 -0.585 RESID 96 (A): CA 54.749 54.749 55.131 -0.382 RESID 96 (A): CB 18.770 18.770 18.100 0.670 RESID 96 (A): H 8.681 8.681 8.139 0.542 RESID 97 (R): N 117.328 117.328 118.367 -1.039 RESID 97 (R): HA 3.786 3.786 3.878 -0.092 RESID 97 (R): C 176.770 176.770 178.357 -1.587 RESID 97 (R): CA 59.561 59.561 59.693 -0.132 RESID 97 (R): CB 29.616 29.616 29.800 -0.184 RESID 97 (R): H 8.070 8.070 7.788 0.282 RESID 98 (E): N 118.245 118.245 118.785 -0.540 RESID 98 (E): HA 4.115 4.115 4.029 0.086 RESID 98 (E): C 178.865 178.865 179.230 -0.365 RESID 98 (E): CA 58.489 58.489 59.365 -0.876 RESID 98 (E): CB 28.512 28.512 29.425 -0.913 RESID 98 (E): H 7.855 7.855 7.774 0.081 RESID 99 (Q): N 119.735 119.735 119.192 0.543 RESID 99 (Q): HA 4.171 4.171 3.971 0.200 RESID 99 (Q): C 178.146 178.146 178.753 -0.607 RESID 99 (Q): CA 58.245 58.245 58.833 -0.588 RESID 99 (Q): CB 27.094 27.094 28.610 -1.516 RESID 99 (Q): H 8.312 8.312 8.185 0.127 RESID 100 (I): N 119.864 119.864 119.066 0.798 RESID 100 (I): HA 3.950 3.950 3.739 0.211 RESID 100 (I): C 178.315 178.315 178.299 0.016 RESID 100 (I): CA 61.604 61.604 64.100 -2.496 RESID 100 (I): CB 35.496 35.496 36.908 -1.412 RESID 100 (I): H 8.445 8.445 8.027 0.418 RESID 101 (I): N 120.514 120.514 117.490 3.024 RESID 101 (I): HA 4.012 4.012 3.903 0.109 RESID 101 (I): C 177.006 177.006 179.121 -2.115 RESID 101 (I): CA 62.977 62.977 61.782 1.195 RESID 101 (I): CB 36.661 36.661 36.868 -0.207 RESID 101 (I): H 8.329 8.329 7.579 0.750 RESID 102 (S): N 116.172 116.172 115.819 0.353 RESID 102 (S): HA 4.562 4.562 4.301 0.261 RESID 102 (S): C 173.845 173.845 175.938 -2.093 RESID 102 (S): CA 59.502 59.502 60.752 -1.250 RESID 102 (S): CB 63.012 63.012 63.264 -0.251 RESID 102 (S): H 7.882 7.882 8.083 -0.201 RESID 103 (E): N 122.642 122.642 119.885 2.757 RESID 103 (E): HA 4.440 4.440 4.266 0.174 RESID 103 (E): C 175.095 175.095 176.576 -1.481 RESID 103 (E): CA 55.628 55.628 56.346 -0.718 RESID 103 (E): CB 29.813 29.813 30.142 -0.329 RESID 103 (E): H 7.735 7.735 7.723 0.012 N HA C CA CB H RESID 7 (R): 3.945 -0.147 1.845 2.278 -4.056 0.811 RESID 8 (E): 1.048 0.211 1.258 -0.087 -1.296 -0.239 RESID 9 (R): 4.268 0.446 0.850 -1.103 1.270 -0.426 RESID 10 (A): 6.277 0.183 0.487 0.273 -1.917 -0.006 RESID 11 (H): 2.076 -0.340 -2.121 -1.043 -2.426 0.385 RESID 12 (E): -0.269 0.046 -0.521 -1.782 -1.124 -0.521 RESID 13 (A): 3.693 -0.301 -0.150 1.380 -1.349 0.540 RESID 14 (K): 0.153 0.438 0.210 -1.281 0.184 -0.223 RESID 15 (F): 3.650 -0.231 -2.258 0.488 -0.863 0.304 RESID 16 (A): -2.143 0.297 -1.199 -1.310 -0.118 0.113 RESID 17 (H): -0.998 0.279 ----- -2.218 0.275 0.113 RESID 18 (D): 3.352 0.473 ----- -1.940 0.944 0.188 RESID 19 (A): 2.734 0.443 ----- -0.671 0.498 0.109 RESID 20 (E): 0.108 0.111 ----- -0.223 -0.863 0.238 RESID 21 (L): 1.324 -0.069 ----- -1.953 -1.226 0.577 RESID 22 (N): 3.067 0.093 ----- 1.760 2.682 -0.181 RESID 23 (F): 3.789 -0.256 ----- 2.466 -2.841 0.803 RESID 24 (K): 0.664 -0.340 2.181 1.892 -1.458 0.352 RESID 25 (A): 1.014 0.101 -0.968 -0.962 -0.660 0.648 RESID 26 (E): 3.827 0.070 -0.768 -0.501 0.374 0.112 RESID 27 (A): -0.275 0.158 0.675 0.295 -1.613 0.728 RESID 28 (R): 0.961 0.403 -3.031 -2.749 -3.046 -0.180 RESID 29 (R): 4.560 -0.267 ----- -0.102 -1.125 0.342 RESID 30 (N): 2.780 0.019 -1.250 0.218 -2.191 0.349 RESID 31 (R): 3.987 0.028 1.249 1.473 -0.799 0.116 RESID 32 (L): 2.469 -0.186 2.361 1.734 -1.782 1.135 RESID 33 (L): 3.411 0.063 -0.940 -2.168 0.143 1.313 RESID 34 (G): 3.724 ----- -1.254 0.229 ----- 0.656 RESID 35 (E): 1.322 0.035 0.527 0.064 -0.159 0.484 RESID 36 (W): 2.367 0.247 -0.371 -1.019 -2.782 0.705 RESID 37 (A): 2.625 0.267 -1.542 -0.701 1.466 0.718 RESID 38 (A): -0.799 -0.080 -0.810 -0.541 -0.431 0.328 RESID 39 (G): -0.908 ----- 1.100 -0.024 ----- -0.156 RESID 40 (L): 4.201 0.068 0.410 0.661 -0.704 0.388 RESID 41 (L): 2.361 0.202 -1.701 -2.576 -0.478 -0.102 RESID 42 (G): 4.693 ----- -0.839 0.334 ----- 0.236 RESID 43 (K): -1.960 0.265 -0.704 -0.956 0.522 -0.288 RESID 44 (T): 3.235 0.389 -0.630 -2.328 0.031 0.972 RESID 45 (G): -5.255 ----- 0.154 0.637 ----- 0.432 RESID 46 (D): 4.580 -0.046 0.087 0.650 -0.946 0.592 RESID 47 (D): 1.012 0.296 ----- -1.463 -1.089 0.734 RESID 48 (A): 1.340 -0.058 ----- -1.104 -2.025 -0.567 RESID 49 (R): 0.530 0.161 ----- -0.802 -0.563 0.238 RESID 50 (A): -0.369 0.182 ----- -0.811 -1.244 0.338 RESID 51 (Y): 0.919 0.077 0.195 -0.074 -0.918 0.208 RESID 52 (A): 3.005 -0.319 0.471 0.353 -2.131 0.203 RESID 53 (L): 2.222 -0.241 0.162 0.676 -0.817 -0.240 RESID 54 (T): -4.552 0.012 ----- -0.999 ----- 0.336 RESID 55 (V): 5.442 -0.306 ----- -0.532 -1.682 -0.353 RESID 56 (V): -0.151 0.253 ----- -1.898 4.558 -0.474 RESID 57 (T): 1.008 0.157 ----- -2.434 -0.403 -0.243 RESID 58 (S): 1.787 0.334 ----- -3.675 -0.579 0.190 RESID 59 (D): 3.260 -0.097 ----- -0.472 -0.565 0.895 RESID 60 (F): ----- -0.567 ----- 1.770 -5.972 ----- RESID 63 (P): ----- 0.050 ----- 0.146 0.405 ----- RESID 64 (G): -4.197 ----- ----- 0.082 ----- 0.974 RESID 65 (D): 0.545 0.075 ----- 0.054 -0.760 0.080 RESID 67 (D): -1.141 -0.143 ----- 1.647 -2.191 -0.329 RESID 68 (V): 1.718 0.017 ----- 0.172 -0.320 0.120 RESID 69 (F): -0.352 0.050 ----- -0.288 -0.407 0.656 RESID 70 (R): -1.311 0.130 0.663 -0.266 -0.040 0.249 RESID 71 (K): 1.241 0.186 -1.354 -0.693 -0.248 -0.379 RESID 72 (L): 0.847 -0.256 -1.521 -0.289 -0.066 0.603 RESID 73 (A): -1.149 -0.161 1.401 -0.711 -1.651 0.795 RESID 74 (A): 2.910 0.116 2.546 0.629 -0.947 -0.140 RESID 75 (D): 2.417 -0.282 0.592 0.878 -4.920 0.704 RESID 76 (L): -5.392 0.126 -1.916 -0.502 0.220 0.508 RESID 77 (E): 3.404 0.318 -0.479 0.630 -0.464 -0.655 RESID 78 (G): 5.404 ----- -1.533 -0.744 ----- 0.825 RESID 79 (K): 1.580 0.231 -0.259 -1.071 -1.331 0.467 RESID 80 (A): -2.998 0.147 -0.698 -0.770 0.159 0.143 RESID 81 (D): -2.067 0.107 ----- -2.842 -0.947 -0.219 RESID 82 (E): -1.113 -0.140 -1.462 -0.340 -1.086 0.004 RESID 83 (E): 2.029 0.007 1.380 0.589 -1.216 0.175 RESID 84 (T): 7.524 -0.304 0.767 2.763 -4.497 0.654 RESID 85 (I): -0.653 0.099 -2.705 -1.172 0.494 -0.208 RESID 86 (R): 0.489 0.133 ----- 0.449 -0.792 1.100 RESID 87 (A): -0.930 0.268 ----- -1.036 -0.924 0.515 RESID 88 (K): 4.641 0.262 ----- -3.173 -1.841 -0.095 RESID 89 (M): 0.284 -0.300 ----- 1.356 -0.151 0.220 RESID 90 (V): 0.912 0.190 0.044 -1.077 0.244 0.007 RESID 91 (E): 3.434 -0.176 -1.619 -1.281 1.857 0.171 RESID 92 (L): -3.850 0.253 -1.190 -1.197 -1.462 0.859 RESID 93 (R): 3.260 -0.071 -2.042 0.380 -0.937 -0.354 RESID 94 (A): 1.471 0.124 0.078 -0.457 -1.399 -0.395 RESID 95 (T): 2.180 -0.000 -1.263 -1.006 -0.409 0.333 RESID 96 (A): -0.102 -0.104 -0.585 -0.382 0.670 0.542 RESID 97 (R): -1.039 -0.092 -1.587 -0.132 -0.184 0.282 RESID 98 (E): -0.540 0.086 -0.365 -0.876 -0.913 0.081 RESID 99 (Q): 0.543 0.200 -0.607 -0.588 -1.516 0.127 RESID 100 (I): 0.798 0.211 0.016 -2.496 -1.412 0.418 RESID 101 (I): 3.024 0.109 -2.115 1.195 -0.207 0.750 RESID 102 (S): 0.353 0.261 -2.093 -1.250 -0.251 -0.201 RESID 103 (E): 2.757 0.174 -1.481 -0.718 -0.329 0.012 DATA CS_STAT_INFO N RMS: 2.806 ppm Count: 93 Average Difference: -1.313 +/- 2.494 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 89 Average Difference: -0.057 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 1.313 ppm Count: 64 Average Difference: 0.410 +/- 1.258 ppm DATA CS_STAT_INFO CA RMS: 1.321 ppm Count: 95 Average Difference: 0.399 +/- 1.266 ppm DATA CS_STAT_INFO CB RMS: 1.656 ppm Count: 88 Average Difference: 0.815 +/- 1.450 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 93 Average Difference: -0.256 +/- 0.430 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 119.433 3.115 RESID 4 (F): HA 4.683 4.683 4.730 -0.047 RESID 4 (F): CA 57.607 57.607 58.231 -0.624 RESID 4 (F): CB 38.895 38.895 40.762 -1.867 RESID 4 (F): H 8.328 8.328 8.086 0.242 RESID 7 (R): N 121.962 121.962 118.394 3.568 RESID 7 (R): HA 4.256 4.256 4.191 0.065 RESID 7 (R): C 176.683 176.683 177.414 -0.731 RESID 7 (R): CA 57.087 57.087 58.060 -0.973 RESID 7 (R): CB 29.362 29.362 30.164 -0.802 RESID 7 (R): H 8.321 8.321 8.522 -0.201 RESID 8 (E): N 121.095 121.095 120.029 1.066 RESID 8 (E): HA 4.251 4.251 4.286 -0.035 RESID 8 (E): C 176.964 176.964 178.105 -1.141 RESID 8 (E): CA 56.933 56.933 58.788 -1.855 RESID 8 (E): CB 28.855 28.855 29.922 -1.067 RESID 8 (E): H 8.388 8.388 8.150 0.238 RESID 9 (R): N 121.310 121.310 117.867 3.443 RESID 9 (R): HA 4.340 4.340 4.285 0.055 RESID 9 (R): C 176.563 176.563 176.596 -0.033 RESID 9 (R): CA 56.413 56.413 56.616 -0.203 RESID 9 (R): CB 29.669 29.669 29.576 0.093 RESID 9 (R): H 8.268 8.268 8.185 0.083 RESID 10 (A): N 124.224 124.224 119.863 4.361 RESID 10 (A): HA 4.318 4.318 4.327 -0.009 RESID 10 (A): C 178.129 178.129 177.186 0.943 RESID 10 (A): CA 52.947 52.947 52.724 0.223 RESID 10 (A): CB 17.756 17.756 20.098 -2.342 RESID 10 (A): H 8.222 8.222 7.391 0.831 RESID 11 (H): N 118.081 118.081 114.040 4.041 RESID 11 (H): HA 4.699 4.699 5.013 -0.314 RESID 11 (H): C 175.013 175.013 176.107 -1.094 RESID 11 (H): CA 56.255 56.255 57.029 -0.774 RESID 11 (H): CB 28.767 28.767 32.435 -3.668 RESID 11 (H): H 8.486 8.486 7.722 0.764 RESID 12 (E): N 121.492 121.492 119.449 2.043 RESID 12 (E): HA 4.278 4.278 4.536 -0.258 RESID 12 (E): C 176.808 176.808 176.769 0.039 RESID 12 (E): CA 57.621 57.621 57.508 0.113 RESID 12 (E): CB 28.853 28.853 31.654 -2.801 RESID 12 (E): H 8.370 8.370 8.378 -0.008 RESID 13 (A): N 123.583 123.583 121.731 1.852 RESID 13 (A): HA 4.304 4.304 4.298 0.006 RESID 13 (A): C 178.197 178.197 178.216 -0.019 RESID 13 (A): CA 54.051 54.051 53.743 0.308 RESID 13 (A): CB 17.788 17.788 19.674 -1.886 RESID 13 (A): H 8.426 8.426 8.403 0.023 RESID 14 (K): N 119.772 119.772 119.248 0.524 RESID 14 (K): HA 4.218 4.218 3.873 0.345 RESID 14 (K): C 176.757 176.757 177.818 -1.061 RESID 14 (K): CA 57.110 57.110 59.323 -2.213 RESID 14 (K): CB 31.743 31.743 32.069 -0.326 RESID 14 (K): H 8.073 8.073 8.265 -0.192 RESID 15 (F): N 118.073 118.073 115.483 2.590 RESID 15 (F): HA 4.444 4.444 4.377 0.067 RESID 15 (F): C 175.635 175.635 178.181 -2.546 RESID 15 (F): CA 59.001 59.001 60.451 -1.450 RESID 15 (F): CB 38.491 38.491 38.422 0.069 RESID 15 (F): H 7.926 7.926 7.962 -0.036 RESID 16 (A): N 122.453 122.453 121.642 0.811 RESID 16 (A): HA 4.306 4.306 3.992 0.314 RESID 16 (A): C 177.641 177.641 178.653 -1.012 RESID 16 (A): CA 53.052 53.052 54.402 -1.350 RESID 16 (A): CB 18.021 18.021 18.286 -0.265 RESID 16 (A): H 8.137 8.137 8.191 -0.054 RESID 17 (H): N 115.587 115.587 115.356 0.231 RESID 17 (H): HA 4.825 4.825 4.687 0.138 RESID 17 (H): CA 55.095 55.095 56.029 -0.934 RESID 17 (H): CB 28.958 28.958 29.235 -0.277 RESID 17 (H): H 8.051 8.051 7.848 0.203 RESID 18 (D): N 121.432 121.432 118.526 2.906 RESID 18 (D): HA 4.790 4.790 4.316 0.474 RESID 18 (D): CA 53.582 53.582 55.827 -2.244 RESID 18 (D): CB 40.787 40.787 40.462 0.325 RESID 18 (D): H 7.913 7.913 7.871 0.042 RESID 19 (A): N 126.983 126.983 121.185 5.798 RESID 19 (A): HA 4.296 4.296 3.895 0.401 RESID 19 (A): CA 54.047 54.047 54.691 -0.644 RESID 19 (A): CB 17.859 17.859 17.344 0.515 RESID 19 (A): H 8.599 8.599 8.616 -0.017 RESID 20 (E): N 119.997 119.997 119.428 0.569 RESID 20 (E): HA 4.329 4.329 4.162 0.167 RESID 20 (E): CA 58.378 58.378 59.464 -1.086 RESID 20 (E): CB 28.877 28.877 29.558 -0.681 RESID 20 (E): H 8.377 8.377 8.048 0.329 RESID 21 (L): N 122.484 122.484 117.448 5.036 RESID 21 (L): HA 4.163 4.163 4.397 -0.234 RESID 21 (L): CA 57.125 57.125 57.106 0.019 RESID 21 (L): CB 41.030 41.030 42.158 -1.128 RESID 21 (L): H 8.117 8.117 8.053 0.064 RESID 22 (N): N 117.879 117.879 118.599 -0.720 RESID 22 (N): HA 4.692 4.692 4.458 0.234 RESID 22 (N): CA 56.338 56.338 56.775 -0.437 RESID 22 (N): CB 40.138 40.138 38.593 1.544 RESID 22 (N): H 8.507 8.507 8.123 0.384 RESID 23 (F): N 121.096 121.096 121.403 -0.307 RESID 23 (F): HA 4.463 4.463 4.226 0.237 RESID 23 (F): CA 60.239 60.239 61.802 -1.563 RESID 23 (F): CB 38.032 38.032 39.125 -1.093 RESID 23 (F): H 8.465 8.465 7.923 0.542 RESID 24 (K): N 120.580 120.580 118.258 2.322 RESID 24 (K): HA 4.171 4.171 4.012 0.159 RESID 24 (K): C 179.309 179.309 178.501 0.808 RESID 24 (K): CA 59.041 59.041 59.342 -0.301 RESID 24 (K): CB 32.387 32.387 32.381 0.006 RESID 24 (K): H 8.427 8.427 7.775 0.652 RESID 25 (A): N 123.682 123.682 119.860 3.822 RESID 25 (A): HA 4.121 4.121 4.154 -0.033 RESID 25 (A): C 178.243 178.243 179.039 -0.796 RESID 25 (A): CA 54.465 54.465 54.568 -0.103 RESID 25 (A): CB 17.699 17.699 19.030 -1.331 RESID 25 (A): H 8.768 8.768 8.122 0.646 RESID 26 (E): N 122.051 122.051 119.569 2.482 RESID 26 (E): HA 4.021 4.021 4.026 -0.005 RESID 26 (E): C 177.265 177.265 178.632 -1.367 RESID 26 (E): CA 58.461 58.461 59.413 -0.952 RESID 26 (E): CB 28.762 28.762 29.714 -0.952 RESID 26 (E): H 8.532 8.532 7.969 0.563 RESID 27 (A): N 122.124 122.124 117.330 4.794 RESID 27 (A): HA 4.325 4.325 4.266 0.059 RESID 27 (A): C 180.552 180.552 177.575 2.977 RESID 27 (A): CA 54.169 54.169 53.325 0.844 RESID 27 (A): CB 17.109 17.109 18.557 -1.448 RESID 27 (A): H 8.048 8.048 7.808 0.240 RESID 28 (R): N 120.501 120.501 118.184 2.317 RESID 28 (R): HA 4.412 4.412 4.556 -0.144 RESID 28 (R): C 176.309 176.309 177.703 -1.394 RESID 28 (R): CA 55.969 55.969 57.023 -1.054 RESID 28 (R): CB 26.915 26.915 31.143 -4.228 RESID 28 (R): H 8.046 8.046 7.445 0.601 RESID 29 (R): N 122.842 122.842 121.400 1.442 RESID 29 (R): HA 3.698 3.698 3.937 -0.239 RESID 29 (R): CA 59.416 59.416 59.365 0.051 RESID 29 (R): CB 28.148 28.148 29.288 -1.140 RESID 29 (R): H 8.908 8.908 8.676 0.232 RESID 30 (N): N 120.150 120.150 118.832 1.318 RESID 30 (N): HA 4.634 4.634 4.362 0.272 RESID 30 (N): C 175.888 175.888 177.349 -1.461 RESID 30 (N): CA 55.407 55.407 55.984 -0.577 RESID 30 (N): CB 35.935 35.935 37.332 -1.397 RESID 30 (N): H 8.402 8.402 8.234 0.168 RESID 31 (R): N 123.400 123.400 121.585 1.815 RESID 31 (R): HA 4.282 4.282 4.291 -0.009 RESID 31 (R): C 177.804 177.804 178.687 -0.883 RESID 31 (R): CA 58.950 58.950 58.978 -0.028 RESID 31 (R): CB 29.121 29.121 30.177 -1.056 RESID 31 (R): H 7.996 7.996 7.553 0.443 RESID 32 (L): N 119.872 119.872 118.337 1.535 RESID 32 (L): HA 4.291 4.291 4.147 0.144 RESID 32 (L): C 180.602 180.602 179.376 1.226 RESID 32 (L): CA 57.246 57.246 57.621 -0.375 RESID 32 (L): CB 41.170 41.170 41.567 -0.397 RESID 32 (L): H 8.742 8.742 7.837 0.905 RESID 33 (L): N 124.468 124.468 119.315 5.153 RESID 33 (L): HA 4.301 4.301 4.622 -0.321 RESID 33 (L): C 177.992 177.992 178.069 -0.077 RESID 33 (L): CA 57.015 57.015 55.926 1.089 RESID 33 (L): CB 42.239 42.239 42.570 -0.331 RESID 33 (L): H 9.249 9.249 7.668 1.581 RESID 34 (G): N 109.045 109.045 108.429 0.616 RESID 34 (G): C 174.530 174.530 175.773 -1.243 RESID 34 (G): CA 47.447 47.447 47.805 -0.358 RESID 34 (G): H 8.873 8.873 8.317 0.556 RESID 35 (E): N 123.414 123.414 122.329 1.085 RESID 35 (E): HA 4.177 4.177 4.108 0.069 RESID 35 (E): C 178.866 178.866 178.348 0.518 RESID 35 (E): CA 59.031 59.031 58.876 0.155 RESID 35 (E): CB 28.963 28.963 28.912 0.051 RESID 35 (E): H 8.920 8.920 8.287 0.633 RESID 36 (W): N 124.774 124.774 122.957 1.817 RESID 36 (W): HA 4.583 4.583 4.189 0.394 RESID 36 (W): C 177.618 177.618 177.964 -0.346 RESID 36 (W): CA 59.618 59.618 60.511 -0.893 RESID 36 (W): CB 26.594 26.594 29.284 -2.690 RESID 36 (W): H 8.510 8.510 7.651 0.859 RESID 37 (A): N 123.777 123.777 119.116 4.661 RESID 37 (A): HA 3.377 3.377 3.092 0.285 RESID 37 (A): C 177.427 177.427 179.108 -1.681 RESID 37 (A): CA 53.849 53.849 54.197 -0.348 RESID 37 (A): CB 19.046 19.046 17.712 1.334 RESID 37 (A): H 9.122 9.122 8.230 0.892 RESID 38 (A): N 119.259 119.259 120.701 -1.442 RESID 38 (A): HA 3.494 3.494 3.480 0.014 RESID 38 (A): C 178.670 178.670 179.128 -0.458 RESID 38 (A): CA 54.443 54.443 54.681 -0.238 RESID 38 (A): CB 17.689 17.689 18.262 -0.574 RESID 38 (A): H 8.772 8.772 8.361 0.411 RESID 39 (G): N 104.027 104.027 104.304 -0.277 RESID 39 (G): C 177.232 177.232 175.223 2.009 RESID 39 (G): CA 46.422 46.422 46.138 0.284 RESID 39 (G): H 7.733 7.733 7.651 0.082 RESID 40 (L): N 125.448 125.448 118.995 6.453 RESID 40 (L): HA 4.085 4.085 4.233 -0.148 RESID 40 (L): C 178.203 178.203 177.501 0.702 RESID 40 (L): CA 56.718 56.718 54.830 1.888 RESID 40 (L): CB 41.339 41.339 42.775 -1.436 RESID 40 (L): H 7.492 7.492 7.233 0.259 RESID 41 (L): N 117.234 117.234 116.582 0.652 RESID 41 (L): HA 4.107 4.107 3.907 0.200 RESID 41 (L): C 176.119 176.119 177.860 -1.741 RESID 41 (L): CA 53.882 53.882 56.416 -2.534 RESID 41 (L): CB 41.653 41.653 41.783 -0.130 RESID 41 (L): H 7.676 7.676 7.954 -0.278 RESID 42 (G): N 109.595 109.595 104.100 5.495 RESID 42 (G): C 173.775 173.775 174.682 -0.907 RESID 42 (G): CA 45.248 45.248 44.568 0.680 RESID 42 (G): H 7.869 7.869 7.411 0.458 RESID 43 (K): N 119.965 119.965 120.841 -0.876 RESID 43 (K): HA 4.712 4.712 4.507 0.205 RESID 43 (K): C 175.246 175.246 175.597 -0.351 RESID 43 (K): CA 54.770 54.770 55.190 -0.420 RESID 43 (K): CB 33.771 33.771 32.917 0.854 RESID 43 (K): H 8.079 8.079 7.544 0.535 RESID 44 (T): N 114.199 114.199 110.088 4.111 RESID 44 (T): HA 4.749 4.749 4.366 0.383 RESID 44 (T): C 174.392 174.392 174.500 -0.108 RESID 44 (T): CA 58.992 58.992 61.078 -2.086 RESID 44 (T): CB 71.762 71.762 71.903 -0.141 RESID 44 (T): H 8.934 8.934 8.103 0.831 RESID 45 (G): N 109.657 109.657 111.614 -1.957 RESID 45 (G): C 175.330 175.330 175.354 -0.024 RESID 45 (G): CA 46.145 46.145 45.619 0.526 RESID 45 (G): H 8.862 8.862 8.330 0.532 RESID 46 (D): N 128.403 128.403 123.237 5.166 RESID 46 (D): HA 4.533 4.533 4.511 0.022 RESID 46 (D): C 177.343 177.343 177.846 -0.503 RESID 46 (D): CA 56.485 56.485 57.138 -0.653 RESID 46 (D): CB 39.878 39.878 40.765 -0.887 RESID 46 (D): H 9.283 9.283 8.572 0.711 RESID 47 (D): N 121.367 121.367 120.385 0.982 RESID 47 (D): HA 4.636 4.636 4.426 0.210 RESID 47 (D): CA 56.140 56.140 57.522 -1.382 RESID 47 (D): CB 39.976 39.976 40.595 -0.619 RESID 47 (D): H 8.488 8.488 7.944 0.544 RESID 48 (A): N 123.210 123.210 120.548 2.662 RESID 48 (A): HA 3.917 3.917 4.108 -0.191 RESID 48 (A): CA 54.047 54.047 54.859 -0.812 RESID 48 (A): CB 16.642 16.642 18.808 -2.166 RESID 48 (A): H 7.235 7.235 7.796 -0.561 RESID 49 (R): N 120.088 120.088 119.718 0.370 RESID 49 (R): HA 4.108 4.108 4.108 -0.000 RESID 49 (R): CA 58.700 58.700 58.834 -0.134 RESID 49 (R): CB 29.565 29.565 30.200 -0.635 RESID 49 (R): H 7.777 7.777 7.322 0.455 RESID 50 (A): N 120.988 120.988 121.525 -0.537 RESID 50 (A): HA 4.191 4.191 4.066 0.125 RESID 50 (A): CA 54.083 54.083 54.872 -0.789 RESID 50 (A): CB 17.279 17.279 18.368 -1.089 RESID 50 (A): H 8.350 8.350 8.318 0.032 RESID 51 (Y): N 119.264 119.264 120.134 -0.870 RESID 51 (Y): HA 4.201 4.201 4.102 0.099 RESID 51 (Y): C 178.335 178.335 177.488 0.847 RESID 51 (Y): CA 61.087 61.087 61.388 -0.300 RESID 51 (Y): CB 37.840 37.840 38.291 -0.451 RESID 51 (Y): H 8.054 8.054 8.154 -0.100 RESID 52 (A): N 124.002 124.002 118.658 5.344 RESID 52 (A): HA 3.867 3.867 4.168 -0.301 RESID 52 (A): C 178.352 178.352 177.054 1.298 RESID 52 (A): CA 55.070 55.070 54.042 1.028 RESID 52 (A): CB 16.835 16.835 18.395 -1.560 RESID 52 (A): H 8.611 8.611 8.082 0.529 RESID 53 (L): N 116.323 116.323 113.337 2.986 RESID 53 (L): HA 4.284 4.284 4.518 -0.234 RESID 53 (L): C 177.452 177.452 176.970 0.482 RESID 53 (L): CA 55.862 55.862 54.315 1.547 RESID 53 (L): CB 41.275 41.275 42.075 -0.800 RESID 53 (L): H 7.591 7.591 7.172 0.419 RESID 54 (T): N 110.782 110.782 114.172 -3.390 RESID 54 (T): HA 4.392 4.392 4.431 -0.039 RESID 54 (T): CA 62.390 62.390 62.750 -0.360 RESID 54 (T): H 7.947 7.947 7.430 0.517 RESID 55 (V): N 123.763 123.763 121.180 2.583 RESID 55 (V): HA 3.882 3.882 4.114 -0.232 RESID 55 (V): CA 62.744 62.744 61.526 1.218 RESID 55 (V): CB 29.871 29.871 31.728 -1.857 RESID 55 (V): H 7.171 7.171 7.787 -0.616 RESID 56 (V): N 118.917 118.917 117.233 1.684 RESID 56 (V): HA 4.390 4.390 4.275 0.115 RESID 56 (V): CA 60.780 60.780 61.117 -0.338 RESID 56 (V): CB 33.490 33.490 34.069 -0.579 RESID 56 (V): H 7.409 7.409 7.528 -0.119 RESID 57 (T): N 115.599 115.599 120.240 -4.641 RESID 57 (T): HA 4.532 4.532 3.940 0.592 RESID 57 (T): CA 60.614 60.614 64.888 -4.274 RESID 57 (T): CB 68.892 68.892 68.677 0.215 RESID 57 (T): H 7.916 7.916 8.977 -1.061 RESID 58 (S): N 120.007 120.007 117.210 2.797 RESID 58 (S): HA 4.547 4.547 4.130 0.417 RESID 58 (S): CA 57.770 57.770 60.887 -3.117 RESID 58 (S): CB 63.162 63.162 62.391 0.771 RESID 58 (S): H 8.580 8.580 8.401 0.179 RESID 59 (D): N 122.731 122.731 121.865 0.866 RESID 59 (D): HA 4.690 4.690 4.388 0.302 RESID 59 (D): CA 53.456 53.456 55.584 -2.127 RESID 59 (D): CB 40.748 40.748 39.896 0.852 RESID 59 (D): H 8.399 8.399 8.515 -0.116 RESID 60 (F): HA 4.168 4.168 4.769 -0.601 RESID 60 (F): CA 60.054 60.054 58.372 1.682 RESID 60 (F): CB 35.813 35.813 40.208 -4.395 RESID 63 (P): HA 4.596 4.596 4.547 0.049 RESID 63 (P): CA 62.948 62.948 62.657 0.291 RESID 63 (P): CB 31.527 31.527 32.491 -0.964 RESID 64 (G): N 110.688 110.688 110.700 -0.012 RESID 64 (G): CA 44.670 44.670 44.157 0.513 RESID 64 (G): H 8.725 8.725 8.246 0.479 RESID 65 (D): N 122.028 122.028 118.378 3.650 RESID 65 (D): HA 4.663 4.663 4.354 0.309 RESID 65 (D): CA 55.765 55.765 55.789 -0.025 RESID 65 (D): CB 40.462 40.462 40.910 -0.448 RESID 65 (D): H 8.649 8.649 8.676 -0.027 RESID 67 (D): N 120.095 120.095 122.088 -1.993 RESID 67 (D): HA 4.581 4.581 4.519 0.062 RESID 67 (D): CA 56.553 56.553 56.611 -0.058 RESID 67 (D): CB 39.871 39.871 41.061 -1.190 RESID 67 (D): H 8.181 8.181 7.764 0.417 RESID 68 (V): N 123.206 123.206 120.257 2.949 RESID 68 (V): HA 3.817 3.817 3.722 0.095 RESID 68 (V): CA 65.715 65.715 65.724 -0.009 RESID 68 (V): CB 31.425 31.425 31.596 -0.171 RESID 68 (V): H 8.014 8.014 7.740 0.274 RESID 69 (F): N 120.318 120.318 119.947 0.371 RESID 69 (F): HA 4.122 4.122 4.186 -0.064 RESID 69 (F): CA 61.742 61.742 62.284 -0.542 RESID 69 (F): CB 38.241 38.241 38.838 -0.597 RESID 69 (F): H 8.501 8.501 7.687 0.814 RESID 70 (R): N 117.820 117.820 119.316 -1.496 RESID 70 (R): HA 3.712 3.712 3.978 -0.266 RESID 70 (R): C 178.813 178.813 178.871 -0.058 RESID 70 (R): CA 58.846 58.846 60.024 -1.178 RESID 70 (R): CB 29.782 29.782 29.959 -0.177 RESID 70 (R): H 8.598 8.598 7.911 0.687 RESID 71 (K): N 121.726 121.726 120.487 1.239 RESID 71 (K): HA 4.223 4.223 4.063 0.160 RESID 71 (K): C 177.020 177.020 179.262 -2.242 RESID 71 (K): CA 58.490 58.490 59.567 -1.077 RESID 71 (K): CB 31.886 31.886 32.456 -0.570 RESID 71 (K): H 7.658 7.658 8.195 -0.537 RESID 72 (L): N 119.355 119.355 120.204 -0.849 RESID 72 (L): HA 4.025 4.025 4.131 -0.106 RESID 72 (L): C 177.378 177.378 179.218 -1.840 RESID 72 (L): CA 56.986 56.986 57.731 -0.745 RESID 72 (L): CB 41.846 41.846 41.285 0.561 RESID 72 (L): H 8.173 8.173 8.247 -0.074 RESID 73 (A): N 121.169 121.169 121.868 -0.699 RESID 73 (A): HA 3.732 3.732 3.789 -0.057 RESID 73 (A): C 179.644 179.644 179.078 0.566 RESID 73 (A): CA 53.824 53.824 54.819 -0.995 RESID 73 (A): CB 16.536 16.536 18.105 -1.569 RESID 73 (A): H 9.151 9.151 8.383 0.768 RESID 74 (A): N 119.383 119.383 118.413 0.970 RESID 74 (A): HA 4.363 4.363 4.097 0.266 RESID 74 (A): C 179.752 179.752 178.298 1.454 RESID 74 (A): CA 53.524 53.524 54.408 -0.884 RESID 74 (A): CB 17.644 17.644 18.478 -0.834 RESID 74 (A): H 7.379 7.379 7.901 -0.522 RESID 75 (D): N 120.226 120.226 117.360 2.866 RESID 75 (D): HA 4.495 4.495 4.779 -0.284 RESID 75 (D): C 177.704 177.704 176.630 1.074 RESID 75 (D): CA 55.987 55.987 55.608 0.378 RESID 75 (D): CB 38.944 38.944 42.573 -3.629 RESID 75 (D): H 8.474 8.474 7.667 0.807 RESID 76 (L): N 115.468 115.468 117.554 -2.086 RESID 76 (L): HA 4.392 4.392 4.427 -0.035 RESID 76 (L): C 174.790 174.790 175.857 -1.067 RESID 76 (L): CA 52.624 52.624 53.693 -1.069 RESID 76 (L): CB 40.199 40.199 42.649 -2.450 RESID 76 (L): H 8.599 8.599 7.842 0.757 RESID 77 (E): N 124.833 124.833 122.114 2.719 RESID 77 (E): HA 4.340 4.340 4.038 0.302 RESID 77 (E): C 176.953 176.953 177.214 -0.261 RESID 77 (E): CA 58.311 58.311 58.177 0.134 RESID 77 (E): CB 28.615 28.615 29.424 -0.809 RESID 77 (E): H 7.115 7.115 7.775 -0.660 RESID 78 (G): N 118.193 118.193 113.774 4.419 RESID 78 (G): C 173.075 173.075 174.957 -1.882 RESID 78 (G): CA 45.105 45.105 45.900 -0.795 RESID 78 (G): H 9.371 9.371 8.547 0.824 RESID 79 (K): N 120.237 120.237 120.311 -0.074 RESID 79 (K): HA 4.631 4.631 4.277 0.354 RESID 79 (K): C 175.050 175.050 175.456 -0.406 RESID 79 (K): CA 55.225 55.225 56.146 -0.921 RESID 79 (K): CB 34.062 34.062 33.916 0.146 RESID 79 (K): H 8.799 8.799 8.177 0.622 RESID 80 (A): N 121.135 121.135 122.111 -0.976 RESID 80 (A): HA 4.864 4.864 4.582 0.282 RESID 80 (A): C 174.051 174.051 175.415 -1.364 RESID 80 (A): CA 50.871 50.871 51.855 -0.984 RESID 80 (A): CB 21.127 21.127 20.616 0.512 RESID 80 (A): H 8.126 8.126 7.769 0.357 RESID 81 (D): N 121.569 121.569 122.777 -1.208 RESID 81 (D): HA 4.868 4.868 4.765 0.103 RESID 81 (D): CA 50.969 50.969 53.425 -2.455 RESID 81 (D): CB 41.286 41.286 42.191 -0.905 RESID 81 (D): H 8.283 8.283 8.548 -0.265 RESID 82 (E): N 120.044 120.044 121.160 -1.116 RESID 82 (E): HA 4.166 4.166 4.287 -0.121 RESID 82 (E): C 177.350 177.350 178.654 -1.304 RESID 82 (E): CA 60.218 60.218 60.065 0.153 RESID 82 (E): CB 28.625 28.625 29.908 -1.283 RESID 82 (E): H 8.891 8.891 8.891 -0.000 RESID 83 (E): N 119.348 119.348 117.670 1.678 RESID 83 (E): HA 4.147 4.147 4.140 0.007 RESID 83 (E): C 178.794 178.794 177.574 1.220 RESID 83 (E): CA 59.082 59.082 58.658 0.424 RESID 83 (E): CB 28.375 28.375 29.564 -1.189 RESID 83 (E): H 8.827 8.827 8.718 0.109 RESID 84 (T): N 119.678 119.678 112.041 7.637 RESID 84 (T): HA 4.131 4.131 4.304 -0.173 RESID 84 (T): C 176.165 176.165 175.441 0.724 RESID 84 (T): CA 66.422 66.422 64.051 2.371 RESID 84 (T): CB 65.645 65.645 69.763 -4.119 RESID 84 (T): H 8.552 8.552 7.857 0.695 RESID 85 (I): N 123.677 123.677 124.315 -0.638 RESID 85 (I): HA 3.819 3.819 3.602 0.217 RESID 85 (I): C 174.809 174.809 177.325 -2.516 RESID 85 (I): CA 65.583 65.583 66.593 -1.010 RESID 85 (I): CB 38.490 38.490 37.929 0.561 RESID 85 (I): H 8.571 8.571 8.655 -0.084 RESID 86 (R): N 119.556 119.556 118.909 0.647 RESID 86 (R): HA 4.171 4.171 4.062 0.109 RESID 86 (R): CA 59.619 59.619 59.281 0.338 RESID 86 (R): CB 28.858 28.858 29.799 -0.941 RESID 86 (R): H 9.093 9.093 8.040 1.053 RESID 87 (A): N 121.431 121.431 122.487 -1.056 RESID 87 (A): HA 4.288 4.288 4.006 0.282 RESID 87 (A): CA 54.155 54.155 55.269 -1.114 RESID 87 (A): CB 17.072 17.072 17.936 -0.864 RESID 87 (A): H 8.206 8.206 7.677 0.529 RESID 88 (K): N 122.850 122.850 118.445 4.405 RESID 88 (K): HA 3.982 3.982 3.750 0.232 RESID 88 (K): CA 55.873 55.873 58.826 -2.953 RESID 88 (K): CB 29.823 29.823 31.581 -1.758 RESID 88 (K): H 8.145 8.145 7.936 0.209 RESID 89 (M): N 118.786 118.786 118.922 -0.136 RESID 89 (M): HA 3.810 3.810 4.051 -0.241 RESID 89 (M): CA 60.096 60.096 58.880 1.216 RESID 89 (M): CB 32.329 32.329 32.652 -0.323 RESID 89 (M): H 8.468 8.468 7.710 0.758 RESID 90 (V): N 120.770 120.770 119.762 1.008 RESID 90 (V): HA 3.827 3.827 3.675 0.152 RESID 90 (V): C 178.017 178.017 178.350 -0.333 RESID 90 (V): CA 65.625 65.625 66.394 -0.769 RESID 90 (V): CB 31.739 31.739 30.954 0.785 RESID 90 (V): H 7.504 7.504 8.147 -0.643 RESID 91 (E): N 124.409 124.409 118.464 5.945 RESID 91 (E): HA 3.788 3.788 4.114 -0.326 RESID 91 (E): C 177.612 177.612 177.134 0.478 RESID 91 (E): CA 58.414 58.414 58.704 -0.290 RESID 91 (E): CB 31.444 31.444 29.340 2.104 RESID 91 (E): H 8.486 8.486 8.252 0.234 RESID 92 (L): N 114.680 114.680 116.993 -2.313 RESID 92 (L): HA 4.390 4.390 4.523 -0.133 RESID 92 (L): C 177.928 177.928 177.807 0.121 RESID 92 (L): CA 55.634 55.634 54.536 1.098 RESID 92 (L): CB 40.341 40.341 42.865 -2.524 RESID 92 (L): H 8.823 8.823 7.283 1.540 RESID 93 (R): N 123.603 123.603 121.775 1.828 RESID 93 (R): HA 3.943 3.943 4.155 -0.212 RESID 93 (R): C 176.350 176.350 177.790 -1.440 RESID 93 (R): CA 59.581 59.581 58.813 0.768 RESID 93 (R): CB 28.903 28.903 30.164 -1.261 RESID 93 (R): H 7.690 7.690 8.429 -0.739 RESID 94 (A): N 122.480 122.480 120.834 1.646 RESID 94 (A): HA 4.261 4.261 4.327 -0.066 RESID 94 (A): C 179.805 179.805 179.330 0.475 RESID 94 (A): CA 54.529 54.529 55.240 -0.711 RESID 94 (A): CB 16.936 16.936 18.145 -1.209 RESID 94 (A): H 7.269 7.269 7.607 -0.338 RESID 95 (T): N 116.936 116.936 114.363 2.573 RESID 95 (T): HA 4.045 4.045 3.943 0.102 RESID 95 (T): C 175.007 175.007 176.204 -1.197 RESID 95 (T): CA 65.569 65.569 66.638 -1.069 RESID 95 (T): CB 68.334 68.334 68.350 -0.016 RESID 95 (T): H 8.282 8.282 8.294 -0.012 RESID 96 (A): N 124.095 124.095 123.721 0.374 RESID 96 (A): HA 3.862 3.862 4.006 -0.144 RESID 96 (A): C 178.184 178.184 179.466 -1.282 RESID 96 (A): CA 54.749 54.749 55.096 -0.347 RESID 96 (A): CB 18.770 18.770 18.225 0.545 RESID 96 (A): H 8.681 8.681 7.875 0.806 RESID 97 (R): N 117.328 117.328 117.879 -0.551 RESID 97 (R): HA 3.786 3.786 3.984 -0.198 RESID 97 (R): C 176.770 176.770 178.883 -2.113 RESID 97 (R): CA 59.561 59.561 59.549 0.012 RESID 97 (R): CB 29.616 29.616 30.111 -0.495 RESID 97 (R): H 8.070 8.070 7.511 0.559 RESID 98 (E): N 118.245 118.245 118.809 -0.564 RESID 98 (E): HA 4.115 4.115 4.052 0.063 RESID 98 (E): C 178.865 178.865 178.983 -0.118 RESID 98 (E): CA 58.489 58.489 58.979 -0.490 RESID 98 (E): CB 28.512 28.512 29.562 -1.050 RESID 98 (E): H 7.855 7.855 7.804 0.051 RESID 99 (Q): N 119.735 119.735 118.734 1.001 RESID 99 (Q): HA 4.171 4.171 3.940 0.231 RESID 99 (Q): C 178.146 178.146 178.870 -0.724 RESID 99 (Q): CA 58.245 58.245 58.802 -0.557 RESID 99 (Q): CB 27.094 27.094 28.545 -1.451 RESID 99 (Q): H 8.312 8.312 8.403 -0.091 RESID 100 (I): N 119.864 119.864 119.793 0.071 RESID 100 (I): HA 3.950 3.950 3.659 0.291 RESID 100 (I): C 178.315 178.315 178.150 0.165 RESID 100 (I): CA 61.604 61.604 63.924 -2.320 RESID 100 (I): CB 35.496 35.496 36.309 -0.813 RESID 100 (I): H 8.445 8.445 7.588 0.857 RESID 101 (I): N 120.514 120.514 118.459 2.055 RESID 101 (I): HA 4.012 4.012 3.742 0.270 RESID 101 (I): C 177.006 177.006 178.538 -1.532 RESID 101 (I): CA 62.977 62.977 62.278 0.699 RESID 101 (I): CB 36.661 36.661 36.001 0.660 RESID 101 (I): H 8.329 8.329 7.874 0.455 RESID 102 (S): N 116.172 116.172 115.073 1.099 RESID 102 (S): HA 4.562 4.562 4.324 0.238 RESID 102 (S): C 173.845 173.845 175.212 -1.367 RESID 102 (S): CA 59.502 59.502 60.471 -0.969 RESID 102 (S): CB 63.012 63.012 63.299 -0.287 RESID 102 (S): H 7.882 7.882 7.917 -0.035 RESID 103 (E): N 122.642 122.642 118.922 3.720 RESID 103 (E): HA 4.440 4.440 4.388 0.052 RESID 103 (E): C 175.095 175.095 176.524 -1.429 RESID 103 (E): CA 55.628 55.628 55.668 -0.040 RESID 103 (E): CB 29.813 29.813 30.116 -0.303 RESID 103 (E): H 7.735 7.735 7.780 -0.045 N HA C CA CB H RESID 7 (R): 3.568 0.065 -0.731 -0.973 -0.802 -0.201 RESID 8 (E): 1.066 -0.035 -1.141 -1.855 -1.067 0.238 RESID 9 (R): 3.443 0.055 -0.033 -0.203 0.093 0.083 RESID 10 (A): 4.361 -0.009 0.943 0.223 -2.342 0.831 RESID 11 (H): 4.041 -0.314 -1.094 -0.774 -3.668 0.764 RESID 12 (E): 2.043 -0.258 0.039 0.113 -2.801 -0.008 RESID 13 (A): 1.852 0.006 -0.019 0.308 -1.886 0.023 RESID 14 (K): 0.524 0.345 -1.061 -2.213 -0.326 -0.192 RESID 15 (F): 2.590 0.067 -2.546 -1.450 0.069 -0.036 RESID 16 (A): 0.811 0.314 -1.012 -1.350 -0.265 -0.054 RESID 17 (H): 0.231 0.138 ----- -0.934 -0.277 0.203 RESID 18 (D): 2.906 0.474 ----- -2.244 0.325 0.042 RESID 19 (A): 5.798 0.401 ----- -0.644 0.515 -0.017 RESID 20 (E): 0.569 0.167 ----- -1.086 -0.681 0.329 RESID 21 (L): 5.036 -0.234 ----- 0.019 -1.128 0.064 RESID 22 (N): -0.720 0.234 ----- -0.437 1.544 0.384 RESID 23 (F): -0.307 0.237 ----- -1.563 -1.093 0.542 RESID 24 (K): 2.322 0.159 0.808 -0.301 0.006 0.652 RESID 25 (A): 3.822 -0.033 -0.796 -0.103 -1.331 0.646 RESID 26 (E): 2.482 -0.005 -1.367 -0.952 -0.952 0.563 RESID 27 (A): 4.794 0.059 2.977 0.844 -1.448 0.240 RESID 28 (R): 2.317 -0.144 -1.394 -1.054 -4.228 0.601 RESID 29 (R): 1.442 -0.239 ----- 0.051 -1.140 0.232 RESID 30 (N): 1.318 0.272 -1.461 -0.577 -1.397 0.168 RESID 31 (R): 1.815 -0.009 -0.883 -0.028 -1.056 0.443 RESID 32 (L): 1.535 0.144 1.226 -0.375 -0.397 0.905 RESID 33 (L): 5.153 -0.321 -0.077 1.089 -0.331 1.581 RESID 34 (G): 0.616 ----- -1.243 -0.358 ----- 0.556 RESID 35 (E): 1.085 0.069 0.518 0.155 0.051 0.633 RESID 36 (W): 1.817 0.394 -0.346 -0.893 -2.690 0.859 RESID 37 (A): 4.661 0.285 -1.681 -0.348 1.334 0.892 RESID 38 (A): -1.442 0.014 -0.458 -0.238 -0.574 0.411 RESID 39 (G): -0.277 ----- 2.009 0.284 ----- 0.082 RESID 40 (L): 6.453 -0.148 0.702 1.888 -1.436 0.259 RESID 41 (L): 0.652 0.200 -1.741 -2.534 -0.130 -0.278 RESID 42 (G): 5.495 ----- -0.907 0.680 ----- 0.458 RESID 43 (K): -0.876 0.205 -0.351 -0.420 0.854 0.535 RESID 44 (T): 4.111 0.383 -0.108 -2.086 -0.141 0.831 RESID 45 (G): -1.957 ----- -0.024 0.526 ----- 0.532 RESID 46 (D): 5.166 0.022 -0.503 -0.653 -0.887 0.711 RESID 47 (D): 0.982 0.210 ----- -1.382 -0.619 0.544 RESID 48 (A): 2.662 -0.191 ----- -0.812 -2.166 -0.561 RESID 49 (R): 0.370 -0.000 ----- -0.134 -0.635 0.455 RESID 50 (A): -0.537 0.125 ----- -0.789 -1.089 0.032 RESID 51 (Y): -0.870 0.099 0.847 -0.300 -0.451 -0.100 RESID 52 (A): 5.344 -0.301 1.298 1.028 -1.560 0.529 RESID 53 (L): 2.986 -0.234 0.482 1.547 -0.800 0.419 RESID 54 (T): -3.390 -0.039 ----- -0.360 ----- 0.517 RESID 55 (V): 2.583 -0.232 ----- 1.218 -1.857 -0.616 RESID 56 (V): 1.684 0.115 ----- -0.338 -0.579 -0.119 RESID 57 (T): -4.641 0.592 ----- -4.274 0.215 -1.061 RESID 58 (S): 2.797 0.417 ----- -3.117 0.771 0.179 RESID 59 (D): 0.866 0.302 ----- -2.127 0.852 -0.116 RESID 60 (F): ----- -0.601 ----- 1.682 -4.395 ----- RESID 63 (P): ----- 0.049 ----- 0.291 -0.964 ----- RESID 64 (G): -0.012 ----- ----- 0.513 ----- 0.479 RESID 65 (D): 3.650 0.309 ----- -0.025 -0.448 -0.027 RESID 67 (D): -1.993 0.062 ----- -0.058 -1.190 0.417 RESID 68 (V): 2.949 0.095 ----- -0.009 -0.171 0.274 RESID 69 (F): 0.371 -0.064 ----- -0.542 -0.597 0.814 RESID 70 (R): -1.496 -0.266 -0.058 -1.178 -0.177 0.687 RESID 71 (K): 1.239 0.160 -2.242 -1.077 -0.570 -0.537 RESID 72 (L): -0.849 -0.106 -1.840 -0.745 0.561 -0.074 RESID 73 (A): -0.699 -0.057 0.566 -0.995 -1.569 0.768 RESID 74 (A): 0.970 0.266 1.454 -0.884 -0.834 -0.522 RESID 75 (D): 2.866 -0.284 1.074 0.378 -3.629 0.807 RESID 76 (L): -2.086 -0.035 -1.067 -1.069 -2.450 0.757 RESID 77 (E): 2.719 0.302 -0.261 0.134 -0.809 -0.660 RESID 78 (G): 4.419 ----- -1.882 -0.795 ----- 0.824 RESID 79 (K): -0.074 0.354 -0.406 -0.921 0.146 0.622 RESID 80 (A): -0.976 0.282 -1.364 -0.984 0.512 0.357 RESID 81 (D): -1.208 0.103 ----- -2.455 -0.905 -0.265 RESID 82 (E): -1.116 -0.121 -1.304 0.153 -1.283 -0.000 RESID 83 (E): 1.678 0.007 1.220 0.424 -1.189 0.109 RESID 84 (T): 7.637 -0.173 0.724 2.371 -4.119 0.695 RESID 85 (I): -0.638 0.217 -2.516 -1.010 0.561 -0.084 RESID 86 (R): 0.647 0.109 ----- 0.338 -0.941 1.053 RESID 87 (A): -1.056 0.282 ----- -1.114 -0.864 0.529 RESID 88 (K): 4.405 0.232 ----- -2.953 -1.758 0.209 RESID 89 (M): -0.136 -0.241 ----- 1.216 -0.323 0.758 RESID 90 (V): 1.008 0.152 -0.333 -0.769 0.785 -0.643 RESID 91 (E): 5.945 -0.326 0.478 -0.290 2.104 0.234 RESID 92 (L): -2.313 -0.133 0.121 1.098 -2.524 1.540 RESID 93 (R): 1.828 -0.212 -1.440 0.768 -1.261 -0.739 RESID 94 (A): 1.646 -0.066 0.475 -0.711 -1.209 -0.338 RESID 95 (T): 2.573 0.102 -1.197 -1.069 -0.016 -0.012 RESID 96 (A): 0.374 -0.144 -1.282 -0.347 0.545 0.806 RESID 97 (R): -0.551 -0.198 -2.113 0.012 -0.495 0.559 RESID 98 (E): -0.564 0.063 -0.118 -0.490 -1.050 0.051 RESID 99 (Q): 1.001 0.231 -0.724 -0.557 -1.451 -0.091 RESID 100 (I): 0.071 0.291 0.165 -2.320 -0.813 0.857 RESID 101 (I): 2.055 0.270 -1.532 0.699 0.660 0.455 RESID 102 (S): 1.099 0.238 -1.367 -0.969 -0.287 -0.035 RESID 103 (E): 3.720 0.052 -1.429 -0.040 -0.303 -0.045 DATA CS_STAT_INFO N RMS: 2.792 ppm Count: 93 Average Difference: -1.542 +/- 2.341 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 89 Average Difference: -0.056 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 1.206 ppm Count: 64 Average Difference: 0.427 +/- 1.137 ppm DATA CS_STAT_INFO CA RMS: 1.192 ppm Count: 95 Average Difference: 0.476 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 1.464 ppm Count: 88 Average Difference: 0.820 +/- 1.219 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 93 Average Difference: -0.284 +/- 0.478 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 120.655 1.893 RESID 4 (F): HA 4.683 4.683 4.318 0.365 RESID 4 (F): CA 57.607 57.607 58.048 -0.441 RESID 4 (F): CB 38.895 38.895 40.013 -1.118 RESID 4 (F): H 8.328 8.328 8.904 -0.576 RESID 7 (R): N 121.962 121.962 117.792 4.170 RESID 7 (R): HA 4.256 4.256 3.946 0.310 RESID 7 (R): C 176.683 176.683 175.128 1.555 RESID 7 (R): CA 57.087 57.087 57.259 -0.172 RESID 7 (R): CB 29.362 29.362 28.604 0.758 RESID 7 (R): H 8.321 8.321 8.322 -0.001 RESID 8 (E): N 121.095 121.095 120.532 0.563 RESID 8 (E): HA 4.251 4.251 4.413 -0.162 RESID 8 (E): C 176.964 176.964 176.589 0.375 RESID 8 (E): CA 56.933 56.933 56.147 0.786 RESID 8 (E): CB 28.855 28.855 30.017 -1.163 RESID 8 (E): H 8.388 8.388 7.791 0.597 RESID 9 (R): N 121.310 121.310 121.508 -0.198 RESID 9 (R): HA 4.340 4.340 3.870 0.470 RESID 9 (R): C 176.563 176.563 174.867 1.696 RESID 9 (R): CA 56.413 56.413 57.099 -0.687 RESID 9 (R): CB 29.669 29.669 27.385 2.284 RESID 9 (R): H 8.268 8.268 8.705 -0.437 RESID 10 (A): N 124.224 124.224 119.971 4.253 RESID 10 (A): HA 4.318 4.318 4.187 0.131 RESID 10 (A): C 178.129 178.129 176.105 2.024 RESID 10 (A): CA 52.947 52.947 52.362 0.585 RESID 10 (A): CB 17.756 17.756 19.922 -2.166 RESID 10 (A): H 8.222 8.222 7.667 0.555 RESID 11 (H): N 118.081 118.081 116.950 1.131 RESID 11 (H): HA 4.699 4.699 4.849 -0.150 RESID 11 (H): C 175.013 175.013 175.973 -0.960 RESID 11 (H): CA 56.255 56.255 55.703 0.553 RESID 11 (H): CB 28.767 28.767 31.817 -3.050 RESID 11 (H): H 8.486 8.486 7.983 0.503 RESID 12 (E): N 121.492 121.492 121.166 0.326 RESID 12 (E): HA 4.278 4.278 3.996 0.282 RESID 12 (E): C 176.808 176.808 177.732 -0.924 RESID 12 (E): CA 57.621 57.621 59.376 -1.754 RESID 12 (E): CB 28.853 28.853 29.198 -0.345 RESID 12 (E): H 8.370 8.370 9.268 -0.898 RESID 13 (A): N 123.583 123.583 121.714 1.869 RESID 13 (A): HA 4.304 4.304 4.037 0.267 RESID 13 (A): C 178.197 178.197 178.982 -0.785 RESID 13 (A): CA 54.051 54.051 55.616 -1.565 RESID 13 (A): CB 17.788 17.788 18.643 -0.855 RESID 13 (A): H 8.426 8.426 8.065 0.361 RESID 14 (K): N 119.772 119.772 117.674 2.098 RESID 14 (K): HA 4.218 4.218 3.837 0.381 RESID 14 (K): C 176.757 176.757 178.586 -1.829 RESID 14 (K): CA 57.110 57.110 58.958 -1.848 RESID 14 (K): CB 31.743 31.743 31.769 -0.026 RESID 14 (K): H 8.073 8.073 8.240 -0.167 RESID 15 (F): N 118.073 118.073 117.624 0.449 RESID 15 (F): HA 4.444 4.444 4.458 -0.014 RESID 15 (F): C 175.635 175.635 178.037 -2.402 RESID 15 (F): CA 59.001 59.001 60.482 -1.481 RESID 15 (F): CB 38.491 38.491 38.777 -0.286 RESID 15 (F): H 7.926 7.926 7.382 0.544 RESID 16 (A): N 122.453 122.453 121.621 0.832 RESID 16 (A): HA 4.306 4.306 4.086 0.220 RESID 16 (A): C 177.641 177.641 178.822 -1.181 RESID 16 (A): CA 53.052 53.052 54.663 -1.611 RESID 16 (A): CB 18.021 18.021 18.546 -0.525 RESID 16 (A): H 8.137 8.137 8.859 -0.722 RESID 17 (H): N 115.587 115.587 115.324 0.263 RESID 17 (H): HA 4.825 4.825 4.595 0.230 RESID 17 (H): CA 55.095 55.095 56.194 -1.099 RESID 17 (H): CB 28.958 28.958 29.731 -0.773 RESID 17 (H): H 8.051 8.051 8.155 -0.104 RESID 18 (D): N 121.432 121.432 117.775 3.657 RESID 18 (D): HA 4.790 4.790 4.328 0.462 RESID 18 (D): CA 53.582 53.582 56.124 -2.542 RESID 18 (D): CB 40.787 40.787 40.133 0.654 RESID 18 (D): H 7.913 7.913 8.022 -0.109 RESID 19 (A): N 126.983 126.983 121.384 5.599 RESID 19 (A): HA 4.296 4.296 3.865 0.431 RESID 19 (A): CA 54.047 54.047 54.500 -0.453 RESID 19 (A): CB 17.859 17.859 17.305 0.554 RESID 19 (A): H 8.599 8.599 8.459 0.140 RESID 20 (E): N 119.997 119.997 120.158 -0.161 RESID 20 (E): HA 4.329 4.329 4.008 0.321 RESID 20 (E): CA 58.378 58.378 59.337 -0.959 RESID 20 (E): CB 28.877 28.877 29.327 -0.450 RESID 20 (E): H 8.377 8.377 7.914 0.463 RESID 21 (L): N 122.484 122.484 120.081 2.403 RESID 21 (L): HA 4.163 4.163 4.329 -0.166 RESID 21 (L): CA 57.125 57.125 58.765 -1.640 RESID 21 (L): CB 41.030 41.030 41.748 -0.718 RESID 21 (L): H 8.117 8.117 8.527 -0.410 RESID 22 (N): N 117.879 117.879 117.891 -0.012 RESID 22 (N): HA 4.692 4.692 4.426 0.266 RESID 22 (N): CA 56.338 56.338 56.572 -0.234 RESID 22 (N): CB 40.138 40.138 37.949 2.189 RESID 22 (N): H 8.507 8.507 8.388 0.119 RESID 23 (F): N 121.096 121.096 120.411 0.685 RESID 23 (F): HA 4.463 4.463 4.277 0.186 RESID 23 (F): CA 60.239 60.239 61.464 -1.225 RESID 23 (F): CB 38.032 38.032 38.995 -0.962 RESID 23 (F): H 8.465 8.465 8.260 0.205 RESID 24 (K): N 120.580 120.580 119.219 1.361 RESID 24 (K): HA 4.171 4.171 4.018 0.153 RESID 24 (K): C 179.309 179.309 179.059 0.250 RESID 24 (K): CA 59.041 59.041 59.751 -0.710 RESID 24 (K): CB 32.387 32.387 32.390 -0.003 RESID 24 (K): H 8.427 8.427 8.394 0.033 RESID 25 (A): N 123.682 123.682 120.639 3.043 RESID 25 (A): HA 4.121 4.121 4.157 -0.036 RESID 25 (A): C 178.243 178.243 179.529 -1.286 RESID 25 (A): CA 54.465 54.465 55.109 -0.644 RESID 25 (A): CB 17.699 17.699 18.351 -0.652 RESID 25 (A): H 8.768 8.768 8.547 0.221 RESID 26 (E): N 122.051 122.051 118.943 3.108 RESID 26 (E): HA 4.021 4.021 4.050 -0.029 RESID 26 (E): C 177.265 177.265 178.768 -1.503 RESID 26 (E): CA 58.461 58.461 59.423 -0.962 RESID 26 (E): CB 28.762 28.762 29.446 -0.684 RESID 26 (E): H 8.532 8.532 7.762 0.770 RESID 27 (A): N 122.124 122.124 122.260 -0.136 RESID 27 (A): HA 4.325 4.325 3.994 0.331 RESID 27 (A): C 180.552 180.552 179.741 0.811 RESID 27 (A): CA 54.169 54.169 55.045 -0.876 RESID 27 (A): CB 17.109 17.109 18.372 -1.262 RESID 27 (A): H 8.048 8.048 7.517 0.531 RESID 28 (R): N 120.501 120.501 118.964 1.537 RESID 28 (R): HA 4.412 4.412 4.029 0.383 RESID 28 (R): C 176.309 176.309 178.720 -2.411 RESID 28 (R): CA 55.969 55.969 59.073 -3.104 RESID 28 (R): CB 26.915 26.915 30.071 -3.156 RESID 28 (R): H 8.046 8.046 8.160 -0.114 RESID 29 (R): N 122.842 122.842 118.422 4.420 RESID 29 (R): HA 3.698 3.698 4.021 -0.323 RESID 29 (R): CA 59.416 59.416 59.096 0.320 RESID 29 (R): CB 28.148 28.148 28.879 -0.731 RESID 29 (R): H 8.908 8.908 8.261 0.647 RESID 30 (N): N 120.150 120.150 117.897 2.253 RESID 30 (N): HA 4.634 4.634 4.554 0.080 RESID 30 (N): C 175.888 175.888 177.708 -1.820 RESID 30 (N): CA 55.407 55.407 55.589 -0.182 RESID 30 (N): CB 35.935 35.935 38.083 -2.148 RESID 30 (N): H 8.402 8.402 7.969 0.433 RESID 31 (R): N 123.400 123.400 121.957 1.443 RESID 31 (R): HA 4.282 4.282 4.099 0.183 RESID 31 (R): C 177.804 177.804 178.284 -0.480 RESID 31 (R): CA 58.950 58.950 59.550 -0.600 RESID 31 (R): CB 29.121 29.121 30.206 -1.085 RESID 31 (R): H 7.996 7.996 7.714 0.282 RESID 32 (L): N 119.872 119.872 119.774 0.098 RESID 32 (L): HA 4.291 4.291 4.046 0.245 RESID 32 (L): C 180.602 180.602 179.455 1.147 RESID 32 (L): CA 57.246 57.246 57.971 -0.725 RESID 32 (L): CB 41.170 41.170 41.608 -0.439 RESID 32 (L): H 8.742 8.742 7.698 1.044 RESID 33 (L): N 124.468 124.468 118.991 5.477 RESID 33 (L): HA 4.301 4.301 4.261 0.040 RESID 33 (L): C 177.992 177.992 179.335 -1.343 RESID 33 (L): CA 57.015 57.015 58.195 -1.180 RESID 33 (L): CB 42.239 42.239 41.682 0.557 RESID 33 (L): H 9.249 9.249 7.981 1.268 RESID 34 (G): N 109.045 109.045 107.159 1.886 RESID 34 (G): C 174.530 174.530 176.149 -1.619 RESID 34 (G): CA 47.447 47.447 47.210 0.237 RESID 34 (G): H 8.873 8.873 7.944 0.929 RESID 35 (E): N 123.414 123.414 122.623 0.791 RESID 35 (E): HA 4.177 4.177 4.151 0.026 RESID 35 (E): C 178.866 178.866 178.958 -0.092 RESID 35 (E): CA 59.031 59.031 59.449 -0.418 RESID 35 (E): CB 28.963 28.963 29.392 -0.429 RESID 35 (E): H 8.920 8.920 8.680 0.240 RESID 36 (W): N 124.774 124.774 122.082 2.692 RESID 36 (W): HA 4.583 4.583 4.189 0.394 RESID 36 (W): C 177.618 177.618 177.873 -0.255 RESID 36 (W): CA 59.618 59.618 61.152 -1.534 RESID 36 (W): CB 26.594 26.594 29.012 -2.418 RESID 36 (W): H 8.510 8.510 8.503 0.007 RESID 37 (A): N 123.777 123.777 119.546 4.231 RESID 37 (A): HA 3.377 3.377 3.210 0.167 RESID 37 (A): C 177.427 177.427 179.105 -1.678 RESID 37 (A): CA 53.849 53.849 54.382 -0.533 RESID 37 (A): CB 19.046 19.046 17.602 1.444 RESID 37 (A): H 9.122 9.122 7.821 1.301 RESID 38 (A): N 119.259 119.259 119.600 -0.341 RESID 38 (A): HA 3.494 3.494 3.584 -0.090 RESID 38 (A): C 178.670 178.670 179.337 -0.667 RESID 38 (A): CA 54.443 54.443 54.991 -0.548 RESID 38 (A): CB 17.689 17.689 18.056 -0.367 RESID 38 (A): H 8.772 8.772 8.259 0.513 RESID 39 (G): N 104.027 104.027 105.412 -1.385 RESID 39 (G): C 177.232 177.232 176.129 1.103 RESID 39 (G): CA 46.422 46.422 46.629 -0.207 RESID 39 (G): H 7.733 7.733 7.761 -0.028 RESID 40 (L): N 125.448 125.448 120.933 4.515 RESID 40 (L): HA 4.085 4.085 3.953 0.132 RESID 40 (L): C 178.203 178.203 178.391 -0.188 RESID 40 (L): CA 56.718 56.718 56.106 0.612 RESID 40 (L): CB 41.339 41.339 41.905 -0.566 RESID 40 (L): H 7.492 7.492 7.056 0.436 RESID 41 (L): N 117.234 117.234 115.244 1.990 RESID 41 (L): HA 4.107 4.107 3.966 0.141 RESID 41 (L): C 176.119 176.119 177.776 -1.657 RESID 41 (L): CA 53.882 53.882 56.065 -2.183 RESID 41 (L): CB 41.653 41.653 41.899 -0.246 RESID 41 (L): H 7.676 7.676 7.823 -0.147 RESID 42 (G): N 109.595 109.595 105.145 4.450 RESID 42 (G): C 173.775 173.775 175.057 -1.282 RESID 42 (G): CA 45.248 45.248 45.266 -0.018 RESID 42 (G): H 7.869 7.869 7.322 0.547 RESID 43 (K): N 119.965 119.965 120.914 -0.949 RESID 43 (K): HA 4.712 4.712 4.374 0.338 RESID 43 (K): C 175.246 175.246 176.074 -0.828 RESID 43 (K): CA 54.770 54.770 55.828 -1.058 RESID 43 (K): CB 33.771 33.771 33.361 0.410 RESID 43 (K): H 8.079 8.079 8.127 -0.048 RESID 44 (T): N 114.199 114.199 109.484 4.715 RESID 44 (T): HA 4.749 4.749 4.425 0.324 RESID 44 (T): C 174.392 174.392 174.141 0.251 RESID 44 (T): CA 58.992 58.992 60.601 -1.609 RESID 44 (T): CB 71.762 71.762 71.751 0.011 RESID 44 (T): H 8.934 8.934 7.976 0.958 RESID 45 (G): N 109.657 109.657 111.407 -1.750 RESID 45 (G): C 175.330 175.330 175.107 0.223 RESID 45 (G): CA 46.145 46.145 45.659 0.486 RESID 45 (G): H 8.862 8.862 8.496 0.366 RESID 46 (D): N 128.403 128.403 124.645 3.758 RESID 46 (D): HA 4.533 4.533 4.609 -0.076 RESID 46 (D): C 177.343 177.343 177.721 -0.378 RESID 46 (D): CA 56.485 56.485 56.299 0.186 RESID 46 (D): CB 39.878 39.878 40.572 -0.694 RESID 46 (D): H 9.283 9.283 8.653 0.630 RESID 47 (D): N 121.367 121.367 120.794 0.573 RESID 47 (D): HA 4.636 4.636 4.354 0.282 RESID 47 (D): CA 56.140 56.140 57.669 -1.530 RESID 47 (D): CB 39.976 39.976 40.638 -0.662 RESID 47 (D): H 8.488 8.488 7.867 0.621 RESID 48 (A): N 123.210 123.210 122.534 0.676 RESID 48 (A): HA 3.917 3.917 3.996 -0.079 RESID 48 (A): CA 54.047 54.047 55.000 -0.953 RESID 48 (A): CB 16.642 16.642 18.671 -2.029 RESID 48 (A): H 7.235 7.235 7.676 -0.441 RESID 49 (R): N 120.088 120.088 119.354 0.734 RESID 49 (R): HA 4.108 4.108 3.965 0.143 RESID 49 (R): CA 58.700 58.700 59.664 -0.964 RESID 49 (R): CB 29.565 29.565 30.221 -0.656 RESID 49 (R): H 7.777 7.777 7.708 0.069 RESID 50 (A): N 120.988 120.988 122.200 -1.212 RESID 50 (A): HA 4.191 4.191 4.047 0.144 RESID 50 (A): CA 54.083 54.083 54.993 -0.910 RESID 50 (A): CB 17.279 17.279 18.141 -0.862 RESID 50 (A): H 8.350 8.350 8.157 0.193 RESID 51 (Y): N 119.264 119.264 119.885 -0.621 RESID 51 (Y): HA 4.201 4.201 4.023 0.178 RESID 51 (Y): C 178.335 178.335 178.285 0.050 RESID 51 (Y): CA 61.087 61.087 61.395 -0.308 RESID 51 (Y): CB 37.840 37.840 38.404 -0.564 RESID 51 (Y): H 8.054 8.054 8.046 0.008 RESID 52 (A): N 124.002 124.002 121.971 2.031 RESID 52 (A): HA 3.867 3.867 4.107 -0.240 RESID 52 (A): C 178.352 178.352 179.877 -1.525 RESID 52 (A): CA 55.070 55.070 55.070 0.000 RESID 52 (A): CB 16.835 16.835 18.694 -1.859 RESID 52 (A): H 8.611 8.611 8.435 0.176 RESID 53 (L): N 116.323 116.323 115.004 1.319 RESID 53 (L): HA 4.284 4.284 4.260 0.024 RESID 53 (L): C 177.452 177.452 178.449 -0.997 RESID 53 (L): CA 55.862 55.862 55.835 0.027 RESID 53 (L): CB 41.275 41.275 41.448 -0.173 RESID 53 (L): H 7.591 7.591 8.600 -1.009 RESID 54 (T): N 110.782 110.782 115.512 -4.730 RESID 54 (T): HA 4.392 4.392 4.106 0.286 RESID 54 (T): CA 62.390 62.390 65.156 -2.766 RESID 54 (T): H 7.947 7.947 7.687 0.260 RESID 55 (V): N 123.763 123.763 118.077 5.686 RESID 55 (V): HA 3.882 3.882 4.013 -0.131 RESID 55 (V): CA 62.744 62.744 62.839 -0.095 RESID 55 (V): CB 29.871 29.871 32.008 -2.137 RESID 55 (V): H 7.171 7.171 7.981 -0.810 RESID 56 (V): N 118.917 118.917 121.442 -2.525 RESID 56 (V): HA 4.390 4.390 3.949 0.441 RESID 56 (V): CA 60.780 60.780 63.045 -2.265 RESID 56 (V): CB 33.490 33.490 29.877 3.613 RESID 56 (V): H 7.409 7.409 7.456 -0.047 RESID 57 (T): N 115.599 115.599 117.330 -1.731 RESID 57 (T): HA 4.532 4.532 4.356 0.176 RESID 57 (T): CA 60.614 60.614 63.040 -2.426 RESID 57 (T): CB 68.892 68.892 69.450 -0.558 RESID 57 (T): H 7.916 7.916 8.552 -0.636 RESID 58 (S): N 120.007 120.007 118.548 1.459 RESID 58 (S): HA 4.547 4.547 4.084 0.463 RESID 58 (S): CA 57.770 57.770 60.905 -3.135 RESID 58 (S): CB 63.162 63.162 63.642 -0.481 RESID 58 (S): H 8.580 8.580 7.812 0.768 RESID 59 (D): N 122.731 122.731 119.209 3.522 RESID 59 (D): HA 4.690 4.690 4.279 0.411 RESID 59 (D): CA 53.456 53.456 54.822 -1.366 RESID 59 (D): CB 40.748 40.748 39.928 0.820 RESID 59 (D): H 8.399 8.399 8.535 -0.136 RESID 60 (F): HA 4.168 4.168 4.233 -0.065 RESID 60 (F): CA 60.054 60.054 60.617 -0.563 RESID 60 (F): CB 35.813 35.813 39.489 -3.676 RESID 63 (P): HA 4.596 4.596 4.250 0.346 RESID 63 (P): CA 62.948 62.948 63.257 -0.309 RESID 63 (P): CB 31.527 31.527 30.773 0.754 RESID 64 (G): N 110.688 110.688 113.881 -3.193 RESID 64 (G): CA 44.670 44.670 45.526 -0.856 RESID 64 (G): H 8.725 8.725 8.271 0.454 RESID 65 (D): N 122.028 122.028 121.978 0.050 RESID 65 (D): HA 4.663 4.663 4.364 0.299 RESID 65 (D): CA 55.765 55.765 54.183 1.582 RESID 65 (D): CB 40.462 40.462 40.569 -0.107 RESID 65 (D): H 8.649 8.649 8.270 0.379 RESID 67 (D): N 120.095 120.095 117.882 2.213 RESID 67 (D): HA 4.581 4.581 4.525 0.056 RESID 67 (D): CA 56.553 56.553 55.891 0.662 RESID 67 (D): CB 39.871 39.871 40.421 -0.550 RESID 67 (D): H 8.181 8.181 8.497 -0.316 RESID 68 (V): N 123.206 123.206 119.392 3.814 RESID 68 (V): HA 3.817 3.817 3.736 0.081 RESID 68 (V): CA 65.715 65.715 65.105 0.610 RESID 68 (V): CB 31.425 31.425 30.768 0.657 RESID 68 (V): H 8.014 8.014 7.954 0.060 RESID 69 (F): N 120.318 120.318 121.221 -0.903 RESID 69 (F): HA 4.122 4.122 4.056 0.066 RESID 69 (F): CA 61.742 61.742 62.100 -0.358 RESID 69 (F): CB 38.241 38.241 39.114 -0.873 RESID 69 (F): H 8.501 8.501 7.499 1.002 RESID 70 (R): N 117.820 117.820 118.199 -0.379 RESID 70 (R): HA 3.712 3.712 3.984 -0.272 RESID 70 (R): C 178.813 178.813 178.458 0.355 RESID 70 (R): CA 58.846 58.846 59.417 -0.571 RESID 70 (R): CB 29.782 29.782 30.105 -0.323 RESID 70 (R): H 8.598 8.598 8.176 0.422 RESID 71 (K): N 121.726 121.726 119.854 1.872 RESID 71 (K): HA 4.223 4.223 4.154 0.069 RESID 71 (K): C 177.020 177.020 178.531 -1.511 RESID 71 (K): CA 58.490 58.490 59.044 -0.554 RESID 71 (K): CB 31.886 31.886 32.295 -0.409 RESID 71 (K): H 7.658 7.658 7.434 0.224 RESID 72 (L): N 119.355 119.355 121.435 -2.080 RESID 72 (L): HA 4.025 4.025 4.119 -0.094 RESID 72 (L): C 177.378 177.378 179.025 -1.647 RESID 72 (L): CA 56.986 56.986 57.806 -0.820 RESID 72 (L): CB 41.846 41.846 41.838 0.008 RESID 72 (L): H 8.173 8.173 8.072 0.101 RESID 73 (A): N 121.169 121.169 119.851 1.318 RESID 73 (A): HA 3.732 3.732 3.790 -0.058 RESID 73 (A): C 179.644 179.644 178.181 1.463 RESID 73 (A): CA 53.824 53.824 54.278 -0.454 RESID 73 (A): CB 16.536 16.536 18.223 -1.687 RESID 73 (A): H 9.151 9.151 8.435 0.716 RESID 74 (A): N 119.383 119.383 119.586 -0.203 RESID 74 (A): HA 4.363 4.363 4.127 0.236 RESID 74 (A): C 179.752 179.752 180.100 -0.348 RESID 74 (A): CA 53.524 53.524 53.762 -0.238 RESID 74 (A): CB 17.644 17.644 18.622 -0.978 RESID 74 (A): H 7.379 7.379 7.317 0.062 RESID 75 (D): N 120.226 120.226 121.470 -1.244 RESID 75 (D): HA 4.495 4.495 4.464 0.031 RESID 75 (D): C 177.704 177.704 177.761 -0.057 RESID 75 (D): CA 55.987 55.987 56.828 -0.841 RESID 75 (D): CB 38.944 38.944 40.980 -2.036 RESID 75 (D): H 8.474 8.474 7.617 0.857 RESID 76 (L): N 115.468 115.468 117.091 -1.623 RESID 76 (L): HA 4.392 4.392 4.343 0.049 RESID 76 (L): C 174.790 174.790 176.169 -1.379 RESID 76 (L): CA 52.624 52.624 52.580 0.044 RESID 76 (L): CB 40.199 40.199 39.701 0.498 RESID 76 (L): H 8.599 8.599 8.094 0.505 RESID 77 (E): N 124.833 124.833 122.141 2.692 RESID 77 (E): HA 4.340 4.340 3.994 0.346 RESID 77 (E): C 176.953 176.953 177.306 -0.353 RESID 77 (E): CA 58.311 58.311 57.883 0.429 RESID 77 (E): CB 28.615 28.615 28.899 -0.284 RESID 77 (E): H 7.115 7.115 7.147 -0.032 RESID 78 (G): N 118.193 118.193 112.668 5.525 RESID 78 (G): C 173.075 173.075 174.718 -1.643 RESID 78 (G): CA 45.105 45.105 45.754 -0.649 RESID 78 (G): H 9.371 9.371 8.429 0.942 RESID 79 (K): N 120.237 120.237 119.832 0.405 RESID 79 (K): HA 4.631 4.631 4.339 0.292 RESID 79 (K): C 175.050 175.050 175.578 -0.528 RESID 79 (K): CA 55.225 55.225 56.051 -0.826 RESID 79 (K): CB 34.062 34.062 34.535 -0.473 RESID 79 (K): H 8.799 8.799 8.194 0.605 RESID 80 (A): N 121.135 121.135 121.764 -0.629 RESID 80 (A): HA 4.864 4.864 4.615 0.249 RESID 80 (A): C 174.051 174.051 175.261 -1.210 RESID 80 (A): CA 50.871 50.871 51.437 -0.566 RESID 80 (A): CB 21.127 21.127 21.345 -0.218 RESID 80 (A): H 8.126 8.126 7.585 0.541 RESID 81 (D): N 121.569 121.569 124.116 -2.547 RESID 81 (D): HA 4.868 4.868 4.613 0.255 RESID 81 (D): CA 50.969 50.969 53.463 -2.494 RESID 81 (D): CB 41.286 41.286 42.220 -0.934 RESID 81 (D): H 8.283 8.283 8.321 -0.038 RESID 82 (E): N 120.044 120.044 122.132 -2.088 RESID 82 (E): HA 4.166 4.166 4.066 0.100 RESID 82 (E): C 177.350 177.350 178.588 -1.238 RESID 82 (E): CA 60.218 60.218 60.577 -0.359 RESID 82 (E): CB 28.625 28.625 29.839 -1.214 RESID 82 (E): H 8.891 8.891 8.797 0.094 RESID 83 (E): N 119.348 119.348 117.161 2.187 RESID 83 (E): HA 4.147 4.147 4.169 -0.022 RESID 83 (E): C 178.794 178.794 177.740 1.054 RESID 83 (E): CA 59.082 59.082 58.698 0.384 RESID 83 (E): CB 28.375 28.375 29.556 -1.181 RESID 83 (E): H 8.827 8.827 8.886 -0.059 RESID 84 (T): N 119.678 119.678 113.649 6.029 RESID 84 (T): HA 4.131 4.131 4.354 -0.223 RESID 84 (T): C 176.165 176.165 175.825 0.340 RESID 84 (T): CA 66.422 66.422 65.752 0.669 RESID 84 (T): CB 65.645 65.645 70.481 -4.836 RESID 84 (T): H 8.552 8.552 7.878 0.674 RESID 85 (I): N 123.677 123.677 123.691 -0.014 RESID 85 (I): HA 3.819 3.819 3.921 -0.102 RESID 85 (I): C 174.809 174.809 177.678 -2.869 RESID 85 (I): CA 65.583 65.583 66.313 -0.730 RESID 85 (I): CB 38.490 38.490 37.862 0.628 RESID 85 (I): H 8.571 8.571 8.539 0.032 RESID 86 (R): N 119.556 119.556 119.567 -0.011 RESID 86 (R): HA 4.171 4.171 4.157 0.014 RESID 86 (R): CA 59.619 59.619 58.925 0.694 RESID 86 (R): CB 28.858 28.858 29.841 -0.983 RESID 86 (R): H 9.093 9.093 8.241 0.852 RESID 87 (A): N 121.431 121.431 121.865 -0.434 RESID 87 (A): HA 4.288 4.288 4.048 0.240 RESID 87 (A): CA 54.155 54.155 55.194 -1.039 RESID 87 (A): CB 17.072 17.072 18.114 -1.042 RESID 87 (A): H 8.206 8.206 7.773 0.433 RESID 88 (K): N 122.850 122.850 119.012 3.838 RESID 88 (K): HA 3.982 3.982 3.794 0.188 RESID 88 (K): CA 55.873 55.873 59.509 -3.636 RESID 88 (K): CB 29.823 29.823 32.006 -2.183 RESID 88 (K): H 8.145 8.145 8.006 0.139 RESID 89 (M): N 118.786 118.786 118.705 0.081 RESID 89 (M): HA 3.810 3.810 4.138 -0.328 RESID 89 (M): CA 60.096 60.096 58.531 1.565 RESID 89 (M): CB 32.329 32.329 32.776 -0.447 RESID 89 (M): H 8.468 8.468 8.093 0.375 RESID 90 (V): N 120.770 120.770 117.851 2.919 RESID 90 (V): HA 3.827 3.827 3.876 -0.049 RESID 90 (V): C 178.017 178.017 177.815 0.202 RESID 90 (V): CA 65.625 65.625 64.909 0.716 RESID 90 (V): CB 31.739 31.739 31.930 -0.191 RESID 90 (V): H 7.504 7.504 7.804 -0.300 RESID 91 (E): N 124.409 124.409 121.722 2.687 RESID 91 (E): HA 3.788 3.788 3.941 -0.153 RESID 91 (E): C 177.612 177.612 178.986 -1.374 RESID 91 (E): CA 58.414 58.414 60.001 -1.587 RESID 91 (E): CB 31.444 31.444 29.879 1.565 RESID 91 (E): H 8.486 8.486 8.482 0.004 RESID 92 (L): N 114.680 114.680 117.770 -3.090 RESID 92 (L): HA 4.390 4.390 4.183 0.207 RESID 92 (L): C 177.928 177.928 179.467 -1.539 RESID 92 (L): CA 55.634 55.634 56.792 -1.159 RESID 92 (L): CB 40.341 40.341 41.059 -0.718 RESID 92 (L): H 8.823 8.823 8.163 0.660 RESID 93 (R): N 123.603 123.603 118.593 5.010 RESID 93 (R): HA 3.943 3.943 4.122 -0.179 RESID 93 (R): C 176.350 176.350 176.889 -0.539 RESID 93 (R): CA 59.581 59.581 57.819 1.762 RESID 93 (R): CB 28.903 28.903 29.851 -0.948 RESID 93 (R): H 7.690 7.690 7.475 0.215 RESID 94 (A): N 122.480 122.480 119.493 2.987 RESID 94 (A): HA 4.261 4.261 4.574 -0.313 RESID 94 (A): C 179.805 179.805 179.528 0.277 RESID 94 (A): CA 54.529 54.529 54.312 0.216 RESID 94 (A): CB 16.936 16.936 19.309 -2.373 RESID 94 (A): H 7.269 7.269 7.672 -0.403 RESID 95 (T): N 116.936 116.936 117.026 -0.090 RESID 95 (T): HA 4.045 4.045 4.063 -0.018 RESID 95 (T): C 175.007 175.007 176.132 -1.125 RESID 95 (T): CA 65.569 65.569 67.074 -1.505 RESID 95 (T): CB 68.334 68.334 68.729 -0.395 RESID 95 (T): H 8.282 8.282 8.504 -0.222 RESID 96 (A): N 124.095 124.095 123.043 1.052 RESID 96 (A): HA 3.862 3.862 3.915 -0.053 RESID 96 (A): C 178.184 178.184 179.041 -0.857 RESID 96 (A): CA 54.749 54.749 55.191 -0.443 RESID 96 (A): CB 18.770 18.770 18.637 0.133 RESID 96 (A): H 8.681 8.681 7.998 0.683 RESID 97 (R): N 117.328 117.328 118.137 -0.809 RESID 97 (R): HA 3.786 3.786 3.949 -0.163 RESID 97 (R): C 176.770 176.770 179.094 -2.324 RESID 97 (R): CA 59.561 59.561 59.986 -0.425 RESID 97 (R): CB 29.616 29.616 29.701 -0.085 RESID 97 (R): H 8.070 8.070 8.146 -0.076 RESID 98 (E): N 118.245 118.245 119.714 -1.469 RESID 98 (E): HA 4.115 4.115 4.057 0.058 RESID 98 (E): C 178.865 178.865 179.177 -0.312 RESID 98 (E): CA 58.489 58.489 59.366 -0.877 RESID 98 (E): CB 28.512 28.512 29.158 -0.646 RESID 98 (E): H 7.855 7.855 8.104 -0.249 RESID 99 (Q): N 119.735 119.735 118.123 1.612 RESID 99 (Q): HA 4.171 4.171 4.025 0.146 RESID 99 (Q): C 178.146 178.146 178.274 -0.128 RESID 99 (Q): CA 58.245 58.245 58.204 0.041 RESID 99 (Q): CB 27.094 27.094 28.516 -1.422 RESID 99 (Q): H 8.312 8.312 8.360 -0.048 RESID 100 (I): N 119.864 119.864 119.877 -0.013 RESID 100 (I): HA 3.950 3.950 3.661 0.289 RESID 100 (I): C 178.315 178.315 178.370 -0.055 RESID 100 (I): CA 61.604 61.604 64.112 -2.508 RESID 100 (I): CB 35.496 35.496 36.943 -1.447 RESID 100 (I): H 8.445 8.445 7.448 0.997 RESID 101 (I): N 120.514 120.514 118.632 1.882 RESID 101 (I): HA 4.012 4.012 3.688 0.324 RESID 101 (I): C 177.006 177.006 177.677 -0.671 RESID 101 (I): CA 62.977 62.977 64.065 -1.088 RESID 101 (I): CB 36.661 36.661 37.517 -0.855 RESID 101 (I): H 8.329 8.329 7.801 0.528 RESID 102 (S): N 116.172 116.172 114.809 1.363 RESID 102 (S): HA 4.562 4.562 4.238 0.324 RESID 102 (S): C 173.845 173.845 175.495 -1.650 RESID 102 (S): CA 59.502 59.502 60.452 -0.950 RESID 102 (S): CB 63.012 63.012 63.375 -0.363 RESID 102 (S): H 7.882 7.882 7.801 0.081 RESID 103 (E): N 122.642 122.642 119.841 2.801 RESID 103 (E): HA 4.440 4.440 4.387 0.053 RESID 103 (E): C 175.095 175.095 176.870 -1.775 RESID 103 (E): CA 55.628 55.628 55.788 -0.160 RESID 103 (E): CB 29.813 29.813 30.999 -1.186 RESID 103 (E): H 7.735 7.735 7.635 0.100 N HA C CA CB H RESID 7 (R): 4.170 0.310 1.555 -0.172 0.758 -0.001 RESID 8 (E): 0.563 -0.162 0.375 0.786 -1.163 0.597 RESID 9 (R): -0.198 0.470 1.696 -0.687 2.284 -0.437 RESID 10 (A): 4.253 0.131 2.024 0.585 -2.166 0.555 RESID 11 (H): 1.131 -0.150 -0.960 0.553 -3.050 0.503 RESID 12 (E): 0.326 0.282 -0.924 -1.754 -0.345 -0.898 RESID 13 (A): 1.869 0.267 -0.785 -1.565 -0.855 0.361 RESID 14 (K): 2.098 0.381 -1.829 -1.848 -0.026 -0.167 RESID 15 (F): 0.449 -0.014 -2.402 -1.481 -0.286 0.544 RESID 16 (A): 0.832 0.220 -1.181 -1.611 -0.525 -0.722 RESID 17 (H): 0.263 0.230 ----- -1.099 -0.773 -0.104 RESID 18 (D): 3.657 0.462 ----- -2.542 0.654 -0.109 RESID 19 (A): 5.599 0.431 ----- -0.453 0.554 0.140 RESID 20 (E): -0.161 0.321 ----- -0.959 -0.450 0.463 RESID 21 (L): 2.403 -0.166 ----- -1.640 -0.718 -0.410 RESID 22 (N): -0.012 0.266 ----- -0.234 2.189 0.119 RESID 23 (F): 0.685 0.186 ----- -1.225 -0.962 0.205 RESID 24 (K): 1.361 0.153 0.250 -0.710 -0.003 0.033 RESID 25 (A): 3.043 -0.036 -1.286 -0.644 -0.652 0.221 RESID 26 (E): 3.108 -0.029 -1.503 -0.962 -0.684 0.770 RESID 27 (A): -0.136 0.331 0.811 -0.876 -1.262 0.531 RESID 28 (R): 1.537 0.383 -2.411 -3.104 -3.156 -0.114 RESID 29 (R): 4.420 -0.323 ----- 0.320 -0.731 0.647 RESID 30 (N): 2.253 0.080 -1.820 -0.182 -2.148 0.433 RESID 31 (R): 1.443 0.183 -0.480 -0.600 -1.085 0.282 RESID 32 (L): 0.098 0.245 1.147 -0.725 -0.439 1.044 RESID 33 (L): 5.477 0.040 -1.343 -1.180 0.557 1.268 RESID 34 (G): 1.886 ----- -1.619 0.237 ----- 0.929 RESID 35 (E): 0.791 0.026 -0.092 -0.418 -0.429 0.240 RESID 36 (W): 2.692 0.394 -0.255 -1.534 -2.418 0.007 RESID 37 (A): 4.231 0.167 -1.678 -0.533 1.444 1.301 RESID 38 (A): -0.341 -0.090 -0.667 -0.548 -0.367 0.513 RESID 39 (G): -1.385 ----- 1.103 -0.207 ----- -0.028 RESID 40 (L): 4.515 0.132 -0.188 0.612 -0.566 0.436 RESID 41 (L): 1.990 0.141 -1.657 -2.183 -0.246 -0.147 RESID 42 (G): 4.450 ----- -1.282 -0.018 ----- 0.547 RESID 43 (K): -0.949 0.338 -0.828 -1.058 0.410 -0.048 RESID 44 (T): 4.715 0.324 0.251 -1.609 0.011 0.958 RESID 45 (G): -1.750 ----- 0.223 0.486 ----- 0.366 RESID 46 (D): 3.758 -0.076 -0.378 0.186 -0.694 0.630 RESID 47 (D): 0.573 0.282 ----- -1.530 -0.662 0.621 RESID 48 (A): 0.676 -0.079 ----- -0.953 -2.029 -0.441 RESID 49 (R): 0.734 0.143 ----- -0.964 -0.656 0.069 RESID 50 (A): -1.212 0.144 ----- -0.910 -0.862 0.193 RESID 51 (Y): -0.621 0.178 0.050 -0.308 -0.564 0.008 RESID 52 (A): 2.031 -0.240 -1.525 0.000 -1.859 0.176 RESID 53 (L): 1.319 0.024 -0.997 0.027 -0.173 -1.009 RESID 54 (T): -4.730 0.286 ----- -2.766 ----- 0.260 RESID 55 (V): 5.686 -0.131 ----- -0.095 -2.137 -0.810 RESID 56 (V): -2.525 0.441 ----- -2.265 3.613 -0.047 RESID 57 (T): -1.731 0.176 ----- -2.426 -0.558 -0.636 RESID 58 (S): 1.459 0.463 ----- -3.135 -0.481 0.768 RESID 59 (D): 3.522 0.411 ----- -1.366 0.820 -0.136 RESID 60 (F): ----- -0.065 ----- -0.563 -3.676 ----- RESID 63 (P): ----- 0.346 ----- -0.309 0.754 ----- RESID 64 (G): -3.193 ----- ----- -0.856 ----- 0.454 RESID 65 (D): 0.050 0.299 ----- 1.582 -0.107 0.379 RESID 67 (D): 2.213 0.056 ----- 0.662 -0.550 -0.316 RESID 68 (V): 3.814 0.081 ----- 0.610 0.657 0.060 RESID 69 (F): -0.903 0.066 ----- -0.358 -0.873 1.002 RESID 70 (R): -0.379 -0.272 0.355 -0.571 -0.323 0.422 RESID 71 (K): 1.872 0.069 -1.511 -0.554 -0.409 0.224 RESID 72 (L): -2.080 -0.094 -1.647 -0.820 0.008 0.101 RESID 73 (A): 1.318 -0.058 1.463 -0.454 -1.687 0.716 RESID 74 (A): -0.203 0.236 -0.348 -0.238 -0.978 0.062 RESID 75 (D): -1.244 0.031 -0.057 -0.841 -2.036 0.857 RESID 76 (L): -1.623 0.049 -1.379 0.044 0.498 0.505 RESID 77 (E): 2.692 0.346 -0.353 0.429 -0.284 -0.032 RESID 78 (G): 5.525 ----- -1.643 -0.649 ----- 0.942 RESID 79 (K): 0.405 0.292 -0.528 -0.826 -0.473 0.605 RESID 80 (A): -0.629 0.249 -1.210 -0.566 -0.218 0.541 RESID 81 (D): -2.547 0.255 ----- -2.494 -0.934 -0.038 RESID 82 (E): -2.088 0.100 -1.238 -0.359 -1.214 0.094 RESID 83 (E): 2.187 -0.022 1.054 0.384 -1.181 -0.059 RESID 84 (T): 6.029 -0.223 0.340 0.669 -4.836 0.674 RESID 85 (I): -0.014 -0.102 -2.869 -0.730 0.628 0.032 RESID 86 (R): -0.011 0.014 ----- 0.694 -0.983 0.852 RESID 87 (A): -0.434 0.240 ----- -1.039 -1.042 0.433 RESID 88 (K): 3.838 0.188 ----- -3.636 -2.183 0.139 RESID 89 (M): 0.081 -0.328 ----- 1.565 -0.447 0.375 RESID 90 (V): 2.919 -0.049 0.202 0.716 -0.191 -0.300 RESID 91 (E): 2.687 -0.153 -1.374 -1.587 1.565 0.004 RESID 92 (L): -3.090 0.207 -1.539 -1.159 -0.718 0.660 RESID 93 (R): 5.010 -0.179 -0.539 1.762 -0.948 0.215 RESID 94 (A): 2.987 -0.313 0.277 0.216 -2.373 -0.403 RESID 95 (T): -0.090 -0.018 -1.125 -1.505 -0.395 -0.222 RESID 96 (A): 1.052 -0.053 -0.857 -0.443 0.133 0.683 RESID 97 (R): -0.809 -0.163 -2.324 -0.425 -0.085 -0.076 RESID 98 (E): -1.469 0.058 -0.312 -0.877 -0.646 -0.249 RESID 99 (Q): 1.612 0.146 -0.128 0.041 -1.422 -0.048 RESID 100 (I): -0.013 0.289 -0.055 -2.508 -1.447 0.997 RESID 101 (I): 1.882 0.324 -0.671 -1.088 -0.855 0.528 RESID 102 (S): 1.363 0.324 -1.650 -0.950 -0.363 0.081 RESID 103 (E): 2.801 0.053 -1.775 -0.160 -1.186 0.100 DATA CS_STAT_INFO N RMS: 2.567 ppm Count: 93 Average Difference: -1.223 +/- 2.269 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 89 Average Difference: -0.118 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 1.242 ppm Count: 64 Average Difference: 0.626 +/- 1.082 ppm DATA CS_STAT_INFO CA RMS: 1.230 ppm Count: 95 Average Difference: 0.683 +/- 1.028 ppm DATA CS_STAT_INFO CB RMS: 1.364 ppm Count: 88 Average Difference: 0.623 +/- 1.220 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 93 Average Difference: -0.225 +/- 0.472 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 123.248 -0.700 RESID 4 (F): HA 4.683 4.683 4.762 -0.079 RESID 4 (F): CA 57.607 57.607 58.175 -0.568 RESID 4 (F): CB 38.895 38.895 42.166 -3.271 RESID 4 (F): H 8.328 8.328 7.798 0.530 RESID 7 (R): N 121.962 121.962 118.893 3.069 RESID 7 (R): HA 4.256 4.256 4.071 0.185 RESID 7 (R): C 176.683 176.683 175.736 0.947 RESID 7 (R): CA 57.087 57.087 57.239 -0.152 RESID 7 (R): CB 29.362 29.362 29.055 0.307 RESID 7 (R): H 8.321 8.321 8.575 -0.254 RESID 8 (E): N 121.095 121.095 118.808 2.287 RESID 8 (E): HA 4.251 4.251 3.979 0.272 RESID 8 (E): C 176.964 176.964 177.463 -0.499 RESID 8 (E): CA 56.933 56.933 59.168 -2.235 RESID 8 (E): CB 28.855 28.855 29.553 -0.698 RESID 8 (E): H 8.388 8.388 8.485 -0.097 RESID 9 (R): N 121.310 121.310 115.414 5.896 RESID 9 (R): HA 4.340 4.340 4.361 -0.021 RESID 9 (R): C 176.563 176.563 174.529 2.034 RESID 9 (R): CA 56.413 56.413 56.043 0.370 RESID 9 (R): CB 29.669 29.669 31.430 -1.762 RESID 9 (R): H 8.268 8.268 8.273 -0.005 RESID 10 (A): N 124.224 124.224 120.489 3.735 RESID 10 (A): HA 4.318 4.318 4.242 0.076 RESID 10 (A): C 178.129 178.129 176.192 1.937 RESID 10 (A): CA 52.947 52.947 52.356 0.591 RESID 10 (A): CB 17.756 17.756 19.949 -2.193 RESID 10 (A): H 8.222 8.222 7.711 0.511 RESID 11 (H): N 118.081 118.081 117.212 0.869 RESID 11 (H): HA 4.699 4.699 4.925 -0.226 RESID 11 (H): C 175.013 175.013 175.975 -0.962 RESID 11 (H): CA 56.255 56.255 55.127 1.128 RESID 11 (H): CB 28.767 28.767 31.285 -2.518 RESID 11 (H): H 8.486 8.486 8.058 0.428 RESID 12 (E): N 121.492 121.492 119.686 1.806 RESID 12 (E): HA 4.278 4.278 4.044 0.234 RESID 12 (E): C 176.808 176.808 175.397 1.411 RESID 12 (E): CA 57.621 57.621 58.543 -0.922 RESID 12 (E): CB 28.853 28.853 28.841 0.012 RESID 12 (E): H 8.370 8.370 9.250 -0.880 RESID 13 (A): N 123.583 123.583 118.422 5.161 RESID 13 (A): HA 4.304 4.304 4.495 -0.191 RESID 13 (A): C 178.197 178.197 178.282 -0.085 RESID 13 (A): CA 54.051 54.051 52.829 1.222 RESID 13 (A): CB 17.788 17.788 20.043 -2.255 RESID 13 (A): H 8.426 8.426 8.096 0.330 RESID 14 (K): N 119.772 119.772 119.886 -0.114 RESID 14 (K): HA 4.218 4.218 3.936 0.282 RESID 14 (K): C 176.757 176.757 178.230 -1.473 RESID 14 (K): CA 57.110 57.110 59.207 -2.097 RESID 14 (K): CB 31.743 31.743 31.899 -0.156 RESID 14 (K): H 8.073 8.073 8.210 -0.137 RESID 15 (F): N 118.073 118.073 116.821 1.252 RESID 15 (F): HA 4.444 4.444 4.450 -0.006 RESID 15 (F): C 175.635 175.635 178.184 -2.549 RESID 15 (F): CA 59.001 59.001 60.650 -1.649 RESID 15 (F): CB 38.491 38.491 37.914 0.577 RESID 15 (F): H 7.926 7.926 8.143 -0.217 RESID 16 (A): N 122.453 122.453 120.831 1.622 RESID 16 (A): HA 4.306 4.306 4.098 0.208 RESID 16 (A): C 177.641 177.641 178.253 -0.612 RESID 16 (A): CA 53.052 53.052 54.219 -1.167 RESID 16 (A): CB 18.021 18.021 18.009 0.011 RESID 16 (A): H 8.137 8.137 8.545 -0.408 RESID 17 (H): N 115.587 115.587 116.584 -0.997 RESID 17 (H): HA 4.825 4.825 4.588 0.237 RESID 17 (H): CA 55.095 55.095 56.562 -1.467 RESID 17 (H): CB 28.958 28.958 29.023 -0.065 RESID 17 (H): H 8.051 8.051 7.937 0.114 RESID 18 (D): N 121.432 121.432 118.247 3.185 RESID 18 (D): HA 4.790 4.790 4.299 0.491 RESID 18 (D): CA 53.582 53.582 55.862 -2.280 RESID 18 (D): CB 40.787 40.787 40.057 0.730 RESID 18 (D): H 7.913 7.913 7.921 -0.008 RESID 19 (A): N 126.983 126.983 121.750 5.233 RESID 19 (A): HA 4.296 4.296 3.938 0.358 RESID 19 (A): CA 54.047 54.047 54.611 -0.564 RESID 19 (A): CB 17.859 17.859 17.290 0.569 RESID 19 (A): H 8.599 8.599 8.615 -0.016 RESID 20 (E): N 119.997 119.997 120.828 -0.831 RESID 20 (E): HA 4.329 4.329 4.244 0.085 RESID 20 (E): CA 58.378 58.378 58.897 -0.519 RESID 20 (E): CB 28.877 28.877 29.686 -0.809 RESID 20 (E): H 8.377 8.377 8.117 0.260 RESID 21 (L): N 122.484 122.484 119.205 3.279 RESID 21 (L): HA 4.163 4.163 4.510 -0.347 RESID 21 (L): CA 57.125 57.125 56.965 0.160 RESID 21 (L): CB 41.030 41.030 42.194 -1.164 RESID 21 (L): H 8.117 8.117 7.621 0.496 RESID 22 (N): N 117.879 117.879 119.096 -1.217 RESID 22 (N): HA 4.692 4.692 4.434 0.258 RESID 22 (N): CA 56.338 56.338 56.505 -0.167 RESID 22 (N): CB 40.138 40.138 38.099 2.039 RESID 22 (N): H 8.507 8.507 7.756 0.751 RESID 23 (F): N 121.096 121.096 120.029 1.067 RESID 23 (F): HA 4.463 4.463 4.130 0.333 RESID 23 (F): CA 60.239 60.239 62.658 -2.419 RESID 23 (F): CB 38.032 38.032 38.946 -0.914 RESID 23 (F): H 8.465 8.465 7.685 0.780 RESID 24 (K): N 120.580 120.580 118.614 1.966 RESID 24 (K): HA 4.171 4.171 4.045 0.126 RESID 24 (K): C 179.309 179.309 179.062 0.247 RESID 24 (K): CA 59.041 59.041 60.066 -1.026 RESID 24 (K): CB 32.387 32.387 32.317 0.070 RESID 24 (K): H 8.427 8.427 7.875 0.552 RESID 25 (A): N 123.682 123.682 121.872 1.810 RESID 25 (A): HA 4.121 4.121 4.355 -0.234 RESID 25 (A): C 178.243 178.243 179.923 -1.680 RESID 25 (A): CA 54.465 54.465 54.706 -0.241 RESID 25 (A): CB 17.699 17.699 18.393 -0.694 RESID 25 (A): H 8.768 8.768 8.434 0.334 RESID 26 (E): N 122.051 122.051 119.384 2.667 RESID 26 (E): HA 4.021 4.021 3.965 0.056 RESID 26 (E): C 177.265 177.265 178.694 -1.429 RESID 26 (E): CA 58.461 58.461 59.424 -0.963 RESID 26 (E): CB 28.762 28.762 29.665 -0.903 RESID 26 (E): H 8.532 8.532 8.057 0.475 RESID 27 (A): N 122.124 122.124 121.987 0.137 RESID 27 (A): HA 4.325 4.325 4.446 -0.121 RESID 27 (A): C 180.552 180.552 180.135 0.417 RESID 27 (A): CA 54.169 54.169 54.679 -0.510 RESID 27 (A): CB 17.109 17.109 18.769 -1.660 RESID 27 (A): H 8.048 8.048 7.871 0.177 RESID 28 (R): N 120.501 120.501 119.451 1.050 RESID 28 (R): HA 4.412 4.412 4.077 0.335 RESID 28 (R): C 176.309 176.309 178.453 -2.144 RESID 28 (R): CA 55.969 55.969 58.483 -2.514 RESID 28 (R): CB 26.915 26.915 30.056 -3.141 RESID 28 (R): H 8.046 8.046 8.269 -0.223 RESID 29 (R): N 122.842 122.842 118.199 4.643 RESID 29 (R): HA 3.698 3.698 3.988 -0.290 RESID 29 (R): CA 59.416 59.416 59.343 0.073 RESID 29 (R): CB 28.148 28.148 29.040 -0.892 RESID 29 (R): H 8.908 8.908 8.036 0.872 RESID 30 (N): N 120.150 120.150 119.012 1.138 RESID 30 (N): HA 4.634 4.634 4.485 0.149 RESID 30 (N): C 175.888 175.888 177.626 -1.738 RESID 30 (N): CA 55.407 55.407 56.087 -0.680 RESID 30 (N): CB 35.935 35.935 37.711 -1.776 RESID 30 (N): H 8.402 8.402 8.116 0.286 RESID 31 (R): N 123.400 123.400 120.998 2.402 RESID 31 (R): HA 4.282 4.282 4.317 -0.035 RESID 31 (R): C 177.804 177.804 178.641 -0.837 RESID 31 (R): CA 58.950 58.950 58.980 -0.030 RESID 31 (R): CB 29.121 29.121 30.014 -0.893 RESID 31 (R): H 7.996 7.996 7.363 0.633 RESID 32 (L): N 119.872 119.872 119.562 0.310 RESID 32 (L): HA 4.291 4.291 4.077 0.214 RESID 32 (L): C 180.602 180.602 179.603 0.999 RESID 32 (L): CA 57.246 57.246 57.722 -0.476 RESID 32 (L): CB 41.170 41.170 41.688 -0.518 RESID 32 (L): H 8.742 8.742 7.787 0.955 RESID 33 (L): N 124.468 124.468 119.012 5.456 RESID 33 (L): HA 4.301 4.301 4.155 0.146 RESID 33 (L): C 177.992 177.992 178.832 -0.840 RESID 33 (L): CA 57.015 57.015 57.355 -0.340 RESID 33 (L): CB 42.239 42.239 41.461 0.778 RESID 33 (L): H 9.249 9.249 8.502 0.747 RESID 34 (G): N 109.045 109.045 107.275 1.770 RESID 34 (G): C 174.530 174.530 175.819 -1.289 RESID 34 (G): CA 47.447 47.447 47.730 -0.283 RESID 34 (G): H 8.873 8.873 8.360 0.513 RESID 35 (E): N 123.414 123.414 122.584 0.830 RESID 35 (E): HA 4.177 4.177 4.219 -0.042 RESID 35 (E): C 178.866 178.866 178.498 0.368 RESID 35 (E): CA 59.031 59.031 58.321 0.710 RESID 35 (E): CB 28.963 28.963 28.927 0.036 RESID 35 (E): H 8.920 8.920 7.979 0.941 RESID 36 (W): N 124.774 124.774 122.872 1.902 RESID 36 (W): HA 4.583 4.583 4.240 0.343 RESID 36 (W): C 177.618 177.618 178.123 -0.505 RESID 36 (W): CA 59.618 59.618 60.819 -1.201 RESID 36 (W): CB 26.594 26.594 29.503 -2.909 RESID 36 (W): H 8.510 8.510 7.546 0.964 RESID 37 (A): N 123.777 123.777 120.973 2.804 RESID 37 (A): HA 3.377 3.377 3.138 0.239 RESID 37 (A): C 177.427 177.427 178.959 -1.532 RESID 37 (A): CA 53.849 53.849 54.568 -0.719 RESID 37 (A): CB 19.046 19.046 17.747 1.298 RESID 37 (A): H 9.122 9.122 8.532 0.590 RESID 38 (A): N 119.259 119.259 120.616 -1.357 RESID 38 (A): HA 3.494 3.494 3.397 0.097 RESID 38 (A): C 178.670 178.670 179.097 -0.427 RESID 38 (A): CA 54.443 54.443 54.948 -0.505 RESID 38 (A): CB 17.689 17.689 18.281 -0.592 RESID 38 (A): H 8.772 8.772 8.470 0.302 RESID 39 (G): N 104.027 104.027 103.401 0.626 RESID 39 (G): C 177.232 177.232 175.535 1.697 RESID 39 (G): CA 46.422 46.422 45.737 0.685 RESID 39 (G): H 7.733 7.733 7.837 -0.104 RESID 40 (L): N 125.448 125.448 120.503 4.945 RESID 40 (L): HA 4.085 4.085 4.158 -0.073 RESID 40 (L): C 178.203 178.203 177.456 0.747 RESID 40 (L): CA 56.718 56.718 55.961 0.757 RESID 40 (L): CB 41.339 41.339 42.157 -0.818 RESID 40 (L): H 7.492 7.492 7.431 0.061 RESID 41 (L): N 117.234 117.234 119.167 -1.933 RESID 41 (L): HA 4.107 4.107 4.029 0.078 RESID 41 (L): C 176.119 176.119 178.210 -2.091 RESID 41 (L): CA 53.882 53.882 56.337 -2.454 RESID 41 (L): CB 41.653 41.653 41.676 -0.023 RESID 41 (L): H 7.676 7.676 7.787 -0.111 RESID 42 (G): N 109.595 109.595 104.758 4.837 RESID 42 (G): C 173.775 173.775 174.628 -0.853 RESID 42 (G): CA 45.248 45.248 44.696 0.552 RESID 42 (G): H 7.869 7.869 7.726 0.143 RESID 43 (K): N 119.965 119.965 120.723 -0.758 RESID 43 (K): HA 4.712 4.712 4.338 0.374 RESID 43 (K): C 175.246 175.246 176.217 -0.971 RESID 43 (K): CA 54.770 54.770 55.503 -0.733 RESID 43 (K): CB 33.771 33.771 33.129 0.642 RESID 43 (K): H 8.079 8.079 8.080 -0.001 RESID 44 (T): N 114.199 114.199 108.201 5.998 RESID 44 (T): HA 4.749 4.749 4.401 0.348 RESID 44 (T): C 174.392 174.392 174.247 0.145 RESID 44 (T): CA 58.992 58.992 60.590 -1.598 RESID 44 (T): CB 71.762 71.762 72.146 -0.384 RESID 44 (T): H 8.934 8.934 7.961 0.973 RESID 45 (G): N 109.657 109.657 112.360 -2.703 RESID 45 (G): C 175.330 175.330 175.269 0.061 RESID 45 (G): CA 46.145 46.145 46.719 -0.574 RESID 45 (G): H 8.862 8.862 8.475 0.387 RESID 46 (D): N 128.403 128.403 124.282 4.121 RESID 46 (D): HA 4.533 4.533 4.789 -0.256 RESID 46 (D): C 177.343 177.343 177.701 -0.358 RESID 46 (D): CA 56.485 56.485 55.575 0.910 RESID 46 (D): CB 39.878 39.878 41.192 -1.314 RESID 46 (D): H 9.283 9.283 8.432 0.851 RESID 47 (D): N 121.367 121.367 120.373 0.994 RESID 47 (D): HA 4.636 4.636 4.505 0.131 RESID 47 (D): CA 56.140 56.140 56.984 -0.844 RESID 47 (D): CB 39.976 39.976 40.536 -0.560 RESID 47 (D): H 8.488 8.488 8.254 0.234 RESID 48 (A): N 123.210 123.210 121.881 1.329 RESID 48 (A): HA 3.917 3.917 4.121 -0.204 RESID 48 (A): CA 54.047 54.047 55.003 -0.956 RESID 48 (A): CB 16.642 16.642 18.808 -2.166 RESID 48 (A): H 7.235 7.235 7.555 -0.320 RESID 49 (R): N 120.088 120.088 119.780 0.308 RESID 49 (R): HA 4.108 4.108 4.033 0.075 RESID 49 (R): CA 58.700 58.700 59.094 -0.394 RESID 49 (R): CB 29.565 29.565 30.201 -0.636 RESID 49 (R): H 7.777 7.777 7.869 -0.092 RESID 50 (A): N 120.988 120.988 121.574 -0.586 RESID 50 (A): HA 4.191 4.191 4.036 0.155 RESID 50 (A): CA 54.083 54.083 54.980 -0.897 RESID 50 (A): CB 17.279 17.279 18.160 -0.881 RESID 50 (A): H 8.350 8.350 8.441 -0.091 RESID 51 (Y): N 119.264 119.264 119.529 -0.265 RESID 51 (Y): HA 4.201 4.201 4.042 0.159 RESID 51 (Y): C 178.335 178.335 177.273 1.062 RESID 51 (Y): CA 61.087 61.087 61.567 -0.480 RESID 51 (Y): CB 37.840 37.840 38.405 -0.565 RESID 51 (Y): H 8.054 8.054 7.799 0.255 RESID 52 (A): N 124.002 124.002 118.589 5.413 RESID 52 (A): HA 3.867 3.867 4.138 -0.271 RESID 52 (A): C 178.352 178.352 177.714 0.638 RESID 52 (A): CA 55.070 55.070 54.159 0.911 RESID 52 (A): CB 16.835 16.835 18.838 -2.003 RESID 52 (A): H 8.611 8.611 7.899 0.712 RESID 53 (L): N 116.323 116.323 114.730 1.593 RESID 53 (L): HA 4.284 4.284 4.433 -0.149 RESID 53 (L): C 177.452 177.452 178.477 -1.025 RESID 53 (L): CA 55.862 55.862 55.130 0.732 RESID 53 (L): CB 41.275 41.275 42.484 -1.209 RESID 53 (L): H 7.591 7.591 7.572 0.019 RESID 54 (T): N 110.782 110.782 115.811 -5.029 RESID 54 (T): HA 4.392 4.392 4.153 0.239 RESID 54 (T): CA 62.390 62.390 65.256 -2.866 RESID 54 (T): H 7.947 7.947 7.565 0.382 RESID 55 (V): N 123.763 123.763 122.827 0.936 RESID 55 (V): HA 3.882 3.882 4.207 -0.325 RESID 55 (V): CA 62.744 62.744 62.326 0.418 RESID 55 (V): CB 29.871 29.871 30.776 -0.905 RESID 55 (V): H 7.171 7.171 8.203 -1.032 RESID 56 (V): N 118.917 118.917 119.188 -0.271 RESID 56 (V): HA 4.390 4.390 4.283 0.107 RESID 56 (V): CA 60.780 60.780 60.284 0.496 RESID 56 (V): CB 33.490 33.490 35.075 -1.585 RESID 56 (V): H 7.409 7.409 7.396 0.013 RESID 57 (T): N 115.599 115.599 119.370 -3.771 RESID 57 (T): HA 4.532 4.532 4.525 0.007 RESID 57 (T): CA 60.614 60.614 61.574 -0.960 RESID 57 (T): CB 68.892 68.892 68.963 -0.071 RESID 57 (T): H 7.916 7.916 8.290 -0.374 RESID 58 (S): N 120.007 120.007 113.119 6.888 RESID 58 (S): HA 4.547 4.547 4.019 0.528 RESID 58 (S): CA 57.770 57.770 60.086 -2.316 RESID 58 (S): CB 63.162 63.162 61.624 1.538 RESID 58 (S): H 8.580 8.580 8.417 0.163 RESID 59 (D): N 122.731 122.731 121.457 1.274 RESID 59 (D): HA 4.690 4.690 4.648 0.042 RESID 59 (D): CA 53.456 53.456 52.509 0.947 RESID 59 (D): CB 40.748 40.748 42.442 -1.694 RESID 59 (D): H 8.399 8.399 7.758 0.641 RESID 60 (F): HA 4.168 4.168 4.410 -0.242 RESID 60 (F): CA 60.054 60.054 57.973 2.081 RESID 60 (F): CB 35.813 35.813 38.494 -2.681 RESID 63 (P): HA 4.596 4.596 4.385 0.211 RESID 63 (P): CA 62.948 62.948 62.577 0.372 RESID 63 (P): CB 31.527 31.527 32.643 -1.116 RESID 64 (G): N 110.688 110.688 107.460 3.228 RESID 64 (G): CA 44.670 44.670 45.340 -0.670 RESID 64 (G): H 8.725 8.725 8.679 0.046 RESID 65 (D): N 122.028 122.028 122.541 -0.513 RESID 65 (D): HA 4.663 4.663 4.365 0.298 RESID 65 (D): CA 55.765 55.765 55.976 -0.211 RESID 65 (D): CB 40.462 40.462 41.670 -1.208 RESID 65 (D): H 8.649 8.649 8.243 0.406 RESID 67 (D): N 120.095 120.095 122.554 -2.459 RESID 67 (D): HA 4.581 4.581 4.566 0.015 RESID 67 (D): CA 56.553 56.553 56.630 -0.077 RESID 67 (D): CB 39.871 39.871 40.997 -1.126 RESID 67 (D): H 8.181 8.181 8.618 -0.437 RESID 68 (V): N 123.206 123.206 121.050 2.156 RESID 68 (V): HA 3.817 3.817 3.750 0.067 RESID 68 (V): CA 65.715 65.715 65.039 0.676 RESID 68 (V): CB 31.425 31.425 31.316 0.109 RESID 68 (V): H 8.014 8.014 7.911 0.103 RESID 69 (F): N 120.318 120.318 121.102 -0.784 RESID 69 (F): HA 4.122 4.122 4.042 0.080 RESID 69 (F): CA 61.742 61.742 62.615 -0.873 RESID 69 (F): CB 38.241 38.241 38.972 -0.731 RESID 69 (F): H 8.501 8.501 8.640 -0.139 RESID 70 (R): N 117.820 117.820 119.223 -1.403 RESID 70 (R): HA 3.712 3.712 3.815 -0.103 RESID 70 (R): C 178.813 178.813 178.461 0.352 RESID 70 (R): CA 58.846 58.846 59.377 -0.531 RESID 70 (R): CB 29.782 29.782 29.974 -0.192 RESID 70 (R): H 8.598 8.598 8.711 -0.113 RESID 71 (K): N 121.726 121.726 119.976 1.750 RESID 71 (K): HA 4.223 4.223 4.096 0.128 RESID 71 (K): C 177.020 177.020 178.993 -1.973 RESID 71 (K): CA 58.490 58.490 59.392 -0.902 RESID 71 (K): CB 31.886 31.886 32.458 -0.572 RESID 71 (K): H 7.658 7.658 7.766 -0.108 RESID 72 (L): N 119.355 119.355 119.149 0.206 RESID 72 (L): HA 4.025 4.025 4.191 -0.166 RESID 72 (L): C 177.378 177.378 179.291 -1.913 RESID 72 (L): CA 56.986 56.986 57.657 -0.671 RESID 72 (L): CB 41.846 41.846 41.344 0.502 RESID 72 (L): H 8.173 8.173 8.141 0.032 RESID 73 (A): N 121.169 121.169 121.110 0.059 RESID 73 (A): HA 3.732 3.732 3.843 -0.111 RESID 73 (A): C 179.644 179.644 178.505 1.139 RESID 73 (A): CA 53.824 53.824 54.583 -0.759 RESID 73 (A): CB 16.536 16.536 17.983 -1.448 RESID 73 (A): H 9.151 9.151 8.416 0.735 RESID 74 (A): N 119.383 119.383 120.728 -1.345 RESID 74 (A): HA 4.363 4.363 3.936 0.427 RESID 74 (A): C 179.752 179.752 180.108 -0.356 RESID 74 (A): CA 53.524 53.524 54.766 -1.242 RESID 74 (A): CB 17.644 17.644 18.162 -0.518 RESID 74 (A): H 7.379 7.379 7.418 -0.039 RESID 75 (D): N 120.226 120.226 118.559 1.667 RESID 75 (D): HA 4.495 4.495 4.478 0.017 RESID 75 (D): C 177.704 177.704 177.175 0.529 RESID 75 (D): CA 55.987 55.987 56.871 -0.884 RESID 75 (D): CB 38.944 38.944 41.120 -2.176 RESID 75 (D): H 8.474 8.474 7.777 0.697 RESID 76 (L): N 115.468 115.468 116.586 -1.118 RESID 76 (L): HA 4.392 4.392 4.498 -0.106 RESID 76 (L): C 174.790 174.790 175.452 -0.662 RESID 76 (L): CA 52.624 52.624 53.030 -0.406 RESID 76 (L): CB 40.199 40.199 41.967 -1.768 RESID 76 (L): H 8.599 8.599 7.334 1.265 RESID 77 (E): N 124.833 124.833 122.511 2.322 RESID 77 (E): HA 4.340 4.340 3.989 0.351 RESID 77 (E): C 176.953 176.953 177.195 -0.242 RESID 77 (E): CA 58.311 58.311 58.189 0.122 RESID 77 (E): CB 28.615 28.615 29.401 -0.786 RESID 77 (E): H 7.115 7.115 7.388 -0.273 RESID 78 (G): N 118.193 118.193 113.451 4.742 RESID 78 (G): C 173.075 173.075 174.682 -1.607 RESID 78 (G): CA 45.105 45.105 45.753 -0.648 RESID 78 (G): H 9.371 9.371 8.697 0.674 RESID 79 (K): N 120.237 120.237 119.221 1.016 RESID 79 (K): HA 4.631 4.631 4.465 0.166 RESID 79 (K): C 175.050 175.050 175.172 -0.122 RESID 79 (K): CA 55.225 55.225 55.893 -0.668 RESID 79 (K): CB 34.062 34.062 34.695 -0.633 RESID 79 (K): H 8.799 8.799 8.305 0.494 RESID 80 (A): N 121.135 121.135 121.422 -0.287 RESID 80 (A): HA 4.864 4.864 4.588 0.276 RESID 80 (A): C 174.051 174.051 175.412 -1.361 RESID 80 (A): CA 50.871 50.871 51.796 -0.925 RESID 80 (A): CB 21.127 21.127 21.004 0.123 RESID 80 (A): H 8.126 8.126 7.840 0.286 RESID 81 (D): N 121.569 121.569 124.727 -3.158 RESID 81 (D): HA 4.868 4.868 4.817 0.051 RESID 81 (D): CA 50.969 50.969 53.516 -2.547 RESID 81 (D): CB 41.286 41.286 42.219 -0.934 RESID 81 (D): H 8.283 8.283 8.726 -0.443 RESID 82 (E): N 120.044 120.044 121.506 -1.462 RESID 82 (E): HA 4.166 4.166 4.255 -0.089 RESID 82 (E): C 177.350 177.350 178.542 -1.192 RESID 82 (E): CA 60.218 60.218 60.711 -0.493 RESID 82 (E): CB 28.625 28.625 29.915 -1.290 RESID 82 (E): H 8.891 8.891 8.838 0.053 RESID 83 (E): N 119.348 119.348 117.326 2.022 RESID 83 (E): HA 4.147 4.147 4.147 0.000 RESID 83 (E): C 178.794 178.794 177.697 1.097 RESID 83 (E): CA 59.082 59.082 58.913 0.169 RESID 83 (E): CB 28.375 28.375 29.488 -1.113 RESID 83 (E): H 8.827 8.827 8.930 -0.103 RESID 84 (T): N 119.678 119.678 113.468 6.210 RESID 84 (T): HA 4.131 4.131 4.296 -0.165 RESID 84 (T): C 176.165 176.165 175.919 0.246 RESID 84 (T): CA 66.422 66.422 65.684 0.738 RESID 84 (T): CB 65.645 65.645 70.642 -4.998 RESID 84 (T): H 8.552 8.552 7.736 0.816 RESID 85 (I): N 123.677 123.677 124.112 -0.435 RESID 85 (I): HA 3.819 3.819 3.579 0.240 RESID 85 (I): C 174.809 174.809 177.496 -2.687 RESID 85 (I): CA 65.583 65.583 66.387 -0.804 RESID 85 (I): CB 38.490 38.490 37.868 0.622 RESID 85 (I): H 8.571 8.571 8.730 -0.159 RESID 86 (R): N 119.556 119.556 118.923 0.633 RESID 86 (R): HA 4.171 4.171 4.081 0.090 RESID 86 (R): CA 59.619 59.619 58.834 0.785 RESID 86 (R): CB 28.858 28.858 29.521 -0.663 RESID 86 (R): H 9.093 9.093 8.624 0.469 RESID 87 (A): N 121.431 121.431 123.052 -1.621 RESID 87 (A): HA 4.288 4.288 4.097 0.191 RESID 87 (A): CA 54.155 54.155 54.995 -0.841 RESID 87 (A): CB 17.072 17.072 18.177 -1.105 RESID 87 (A): H 8.206 8.206 7.739 0.467 RESID 88 (K): N 122.850 122.850 119.027 3.823 RESID 88 (K): HA 3.982 3.982 3.858 0.124 RESID 88 (K): CA 55.873 55.873 58.960 -3.087 RESID 88 (K): CB 29.823 29.823 31.928 -2.105 RESID 88 (K): H 8.145 8.145 7.779 0.366 RESID 89 (M): N 118.786 118.786 116.543 2.243 RESID 89 (M): HA 3.810 3.810 4.168 -0.358 RESID 89 (M): CA 60.096 60.096 58.617 1.480 RESID 89 (M): CB 32.329 32.329 32.474 -0.145 RESID 89 (M): H 8.468 8.468 8.357 0.111 RESID 90 (V): N 120.770 120.770 119.995 0.775 RESID 90 (V): HA 3.827 3.827 3.592 0.235 RESID 90 (V): C 178.017 178.017 178.213 -0.196 RESID 90 (V): CA 65.625 65.625 65.456 0.169 RESID 90 (V): CB 31.739 31.739 31.817 -0.078 RESID 90 (V): H 7.504 7.504 7.551 -0.047 RESID 91 (E): N 124.409 124.409 121.266 3.143 RESID 91 (E): HA 3.788 3.788 3.933 -0.145 RESID 91 (E): C 177.612 177.612 178.825 -1.213 RESID 91 (E): CA 58.414 58.414 59.514 -1.100 RESID 91 (E): CB 31.444 31.444 29.733 1.712 RESID 91 (E): H 8.486 8.486 8.192 0.294 RESID 92 (L): N 114.680 114.680 117.488 -2.808 RESID 92 (L): HA 4.390 4.390 4.220 0.170 RESID 92 (L): C 177.928 177.928 178.735 -0.807 RESID 92 (L): CA 55.634 55.634 55.823 -0.189 RESID 92 (L): CB 40.341 40.341 41.590 -1.249 RESID 92 (L): H 8.823 8.823 8.033 0.790 RESID 93 (R): N 123.603 123.603 121.299 2.304 RESID 93 (R): HA 3.943 3.943 4.123 -0.180 RESID 93 (R): C 176.350 176.350 178.093 -1.743 RESID 93 (R): CA 59.581 59.581 58.652 0.929 RESID 93 (R): CB 28.903 28.903 29.889 -0.986 RESID 93 (R): H 7.690 7.690 8.091 -0.401 RESID 94 (A): N 122.480 122.480 120.067 2.413 RESID 94 (A): HA 4.261 4.261 4.056 0.205 RESID 94 (A): C 179.805 179.805 179.605 0.200 RESID 94 (A): CA 54.529 54.529 55.032 -0.503 RESID 94 (A): CB 16.936 16.936 18.164 -1.228 RESID 94 (A): H 7.269 7.269 7.675 -0.406 RESID 95 (T): N 116.936 116.936 113.946 2.990 RESID 95 (T): HA 4.045 4.045 4.109 -0.064 RESID 95 (T): C 175.007 175.007 176.279 -1.272 RESID 95 (T): CA 65.569 65.569 65.773 -0.204 RESID 95 (T): CB 68.334 68.334 68.966 -0.632 RESID 95 (T): H 8.282 8.282 7.574 0.708 RESID 96 (A): N 124.095 124.095 123.788 0.307 RESID 96 (A): HA 3.862 3.862 3.983 -0.121 RESID 96 (A): C 178.184 178.184 179.115 -0.931 RESID 96 (A): CA 54.749 54.749 54.489 0.260 RESID 96 (A): CB 18.770 18.770 18.213 0.557 RESID 96 (A): H 8.681 8.681 8.435 0.246 RESID 97 (R): N 117.328 117.328 118.538 -1.210 RESID 97 (R): HA 3.786 3.786 4.018 -0.232 RESID 97 (R): C 176.770 176.770 178.937 -2.167 RESID 97 (R): CA 59.561 59.561 59.459 0.102 RESID 97 (R): CB 29.616 29.616 30.134 -0.517 RESID 97 (R): H 8.070 8.070 7.652 0.418 RESID 98 (E): N 118.245 118.245 120.233 -1.988 RESID 98 (E): HA 4.115 4.115 4.070 0.045 RESID 98 (E): C 178.865 178.865 178.881 -0.016 RESID 98 (E): CA 58.489 58.489 58.948 -0.459 RESID 98 (E): CB 28.512 28.512 29.246 -0.734 RESID 98 (E): H 7.855 7.855 7.904 -0.049 RESID 99 (Q): N 119.735 119.735 118.058 1.677 RESID 99 (Q): HA 4.171 4.171 4.050 0.121 RESID 99 (Q): C 178.146 178.146 177.846 0.300 RESID 99 (Q): CA 58.245 58.245 57.656 0.589 RESID 99 (Q): CB 27.094 27.094 28.129 -1.035 RESID 99 (Q): H 8.312 8.312 8.343 -0.031 RESID 100 (I): N 119.864 119.864 120.952 -1.088 RESID 100 (I): HA 3.950 3.950 3.753 0.197 RESID 100 (I): C 178.315 178.315 178.126 0.189 RESID 100 (I): CA 61.604 61.604 63.114 -1.510 RESID 100 (I): CB 35.496 35.496 36.818 -1.322 RESID 100 (I): H 8.445 8.445 7.576 0.869 RESID 101 (I): N 120.514 120.514 120.453 0.061 RESID 101 (I): HA 4.012 4.012 3.756 0.256 RESID 101 (I): C 177.006 177.006 178.934 -1.928 RESID 101 (I): CA 62.977 62.977 63.908 -0.931 RESID 101 (I): CB 36.661 36.661 36.797 -0.137 RESID 101 (I): H 8.329 8.329 7.813 0.516 RESID 102 (S): N 116.172 116.172 114.292 1.880 RESID 102 (S): HA 4.562 4.562 4.319 0.243 RESID 102 (S): C 173.845 173.845 175.006 -1.161 RESID 102 (S): CA 59.502 59.502 59.848 -0.346 RESID 102 (S): CB 63.012 63.012 62.786 0.226 RESID 102 (S): H 7.882 7.882 8.363 -0.481 RESID 103 (E): N 122.642 122.642 119.876 2.766 RESID 103 (E): HA 4.440 4.440 4.342 0.098 RESID 103 (E): C 175.095 175.095 176.561 -1.466 RESID 103 (E): CA 55.628 55.628 56.224 -0.596 RESID 103 (E): CB 29.813 29.813 30.467 -0.654 RESID 103 (E): H 7.735 7.735 7.758 -0.023 N HA C CA CB H RESID 7 (R): 3.069 0.185 0.947 -0.152 0.307 -0.254 RESID 8 (E): 2.287 0.272 -0.499 -2.235 -0.698 -0.097 RESID 9 (R): 5.896 -0.021 2.034 0.370 -1.762 -0.005 RESID 10 (A): 3.735 0.076 1.937 0.591 -2.193 0.511 RESID 11 (H): 0.869 -0.226 -0.962 1.128 -2.518 0.428 RESID 12 (E): 1.806 0.234 1.411 -0.922 0.012 -0.880 RESID 13 (A): 5.161 -0.191 -0.085 1.222 -2.255 0.330 RESID 14 (K): -0.114 0.282 -1.473 -2.097 -0.156 -0.137 RESID 15 (F): 1.252 -0.006 -2.549 -1.649 0.577 -0.217 RESID 16 (A): 1.622 0.208 -0.612 -1.167 0.011 -0.408 RESID 17 (H): -0.997 0.237 ----- -1.467 -0.065 0.114 RESID 18 (D): 3.185 0.491 ----- -2.280 0.730 -0.008 RESID 19 (A): 5.233 0.358 ----- -0.564 0.569 -0.016 RESID 20 (E): -0.831 0.085 ----- -0.519 -0.809 0.260 RESID 21 (L): 3.279 -0.347 ----- 0.160 -1.164 0.496 RESID 22 (N): -1.217 0.258 ----- -0.167 2.039 0.751 RESID 23 (F): 1.067 0.333 ----- -2.419 -0.914 0.780 RESID 24 (K): 1.966 0.126 0.247 -1.026 0.070 0.552 RESID 25 (A): 1.810 -0.234 -1.680 -0.241 -0.694 0.334 RESID 26 (E): 2.667 0.056 -1.429 -0.963 -0.903 0.475 RESID 27 (A): 0.137 -0.121 0.417 -0.510 -1.660 0.177 RESID 28 (R): 1.050 0.335 -2.144 -2.514 -3.141 -0.223 RESID 29 (R): 4.643 -0.290 ----- 0.073 -0.892 0.872 RESID 30 (N): 1.138 0.149 -1.738 -0.680 -1.776 0.286 RESID 31 (R): 2.402 -0.035 -0.837 -0.030 -0.893 0.633 RESID 32 (L): 0.310 0.214 0.999 -0.476 -0.518 0.955 RESID 33 (L): 5.456 0.146 -0.840 -0.340 0.778 0.747 RESID 34 (G): 1.770 ----- -1.289 -0.283 ----- 0.513 RESID 35 (E): 0.830 -0.042 0.368 0.710 0.036 0.941 RESID 36 (W): 1.902 0.343 -0.505 -1.201 -2.909 0.964 RESID 37 (A): 2.804 0.239 -1.532 -0.719 1.298 0.590 RESID 38 (A): -1.357 0.097 -0.427 -0.505 -0.592 0.302 RESID 39 (G): 0.626 ----- 1.697 0.685 ----- -0.104 RESID 40 (L): 4.945 -0.073 0.747 0.757 -0.818 0.061 RESID 41 (L): -1.933 0.078 -2.091 -2.454 -0.023 -0.111 RESID 42 (G): 4.837 ----- -0.853 0.552 ----- 0.143 RESID 43 (K): -0.758 0.374 -0.971 -0.733 0.642 -0.001 RESID 44 (T): 5.998 0.348 0.145 -1.598 -0.384 0.973 RESID 45 (G): -2.703 ----- 0.061 -0.574 ----- 0.387 RESID 46 (D): 4.121 -0.256 -0.358 0.910 -1.314 0.851 RESID 47 (D): 0.994 0.131 ----- -0.844 -0.560 0.234 RESID 48 (A): 1.329 -0.204 ----- -0.956 -2.166 -0.320 RESID 49 (R): 0.308 0.075 ----- -0.394 -0.636 -0.092 RESID 50 (A): -0.586 0.155 ----- -0.897 -0.881 -0.091 RESID 51 (Y): -0.265 0.159 1.062 -0.480 -0.565 0.255 RESID 52 (A): 5.413 -0.271 0.638 0.911 -2.003 0.712 RESID 53 (L): 1.593 -0.149 -1.025 0.732 -1.209 0.019 RESID 54 (T): -5.029 0.239 ----- -2.866 ----- 0.382 RESID 55 (V): 0.936 -0.325 ----- 0.418 -0.905 -1.032 RESID 56 (V): -0.271 0.107 ----- 0.496 -1.585 0.013 RESID 57 (T): -3.771 0.007 ----- -0.960 -0.071 -0.374 RESID 58 (S): 6.888 0.528 ----- -2.316 1.538 0.163 RESID 59 (D): 1.274 0.042 ----- 0.947 -1.694 0.641 RESID 60 (F): ----- -0.242 ----- 2.081 -2.681 ----- RESID 63 (P): ----- 0.211 ----- 0.372 -1.116 ----- RESID 64 (G): 3.228 ----- ----- -0.670 ----- 0.046 RESID 65 (D): -0.513 0.298 ----- -0.211 -1.208 0.406 RESID 67 (D): -2.459 0.015 ----- -0.077 -1.126 -0.437 RESID 68 (V): 2.156 0.067 ----- 0.676 0.109 0.103 RESID 69 (F): -0.784 0.080 ----- -0.873 -0.731 -0.139 RESID 70 (R): -1.403 -0.103 0.352 -0.531 -0.192 -0.113 RESID 71 (K): 1.750 0.128 -1.973 -0.902 -0.572 -0.108 RESID 72 (L): 0.206 -0.166 -1.913 -0.671 0.502 0.032 RESID 73 (A): 0.059 -0.111 1.139 -0.759 -1.448 0.735 RESID 74 (A): -1.345 0.427 -0.356 -1.242 -0.518 -0.039 RESID 75 (D): 1.667 0.017 0.529 -0.884 -2.176 0.697 RESID 76 (L): -1.118 -0.106 -0.662 -0.406 -1.768 1.265 RESID 77 (E): 2.322 0.351 -0.242 0.122 -0.786 -0.273 RESID 78 (G): 4.742 ----- -1.607 -0.648 ----- 0.674 RESID 79 (K): 1.016 0.166 -0.122 -0.668 -0.633 0.494 RESID 80 (A): -0.287 0.276 -1.361 -0.925 0.123 0.286 RESID 81 (D): -3.158 0.051 ----- -2.547 -0.934 -0.443 RESID 82 (E): -1.462 -0.089 -1.192 -0.493 -1.290 0.053 RESID 83 (E): 2.022 0.000 1.097 0.169 -1.113 -0.103 RESID 84 (T): 6.210 -0.165 0.246 0.738 -4.998 0.816 RESID 85 (I): -0.435 0.240 -2.687 -0.804 0.622 -0.159 RESID 86 (R): 0.633 0.090 ----- 0.785 -0.663 0.469 RESID 87 (A): -1.621 0.191 ----- -0.841 -1.105 0.467 RESID 88 (K): 3.823 0.124 ----- -3.087 -2.105 0.366 RESID 89 (M): 2.243 -0.358 ----- 1.480 -0.145 0.111 RESID 90 (V): 0.775 0.235 -0.196 0.169 -0.078 -0.047 RESID 91 (E): 3.143 -0.145 -1.213 -1.100 1.712 0.294 RESID 92 (L): -2.808 0.170 -0.807 -0.189 -1.249 0.790 RESID 93 (R): 2.304 -0.180 -1.743 0.929 -0.986 -0.401 RESID 94 (A): 2.413 0.205 0.200 -0.503 -1.228 -0.406 RESID 95 (T): 2.990 -0.064 -1.272 -0.204 -0.632 0.708 RESID 96 (A): 0.307 -0.121 -0.931 0.260 0.557 0.246 RESID 97 (R): -1.210 -0.232 -2.167 0.102 -0.517 0.418 RESID 98 (E): -1.988 0.045 -0.016 -0.459 -0.734 -0.049 RESID 99 (Q): 1.677 0.121 0.300 0.589 -1.035 -0.031 RESID 100 (I): -1.088 0.197 0.189 -1.510 -1.322 0.869 RESID 101 (I): 0.061 0.256 -1.928 -0.931 -0.137 0.516 RESID 102 (S): 1.880 0.243 -1.161 -0.346 0.226 -0.481 RESID 103 (E): 2.766 0.098 -1.466 -0.596 -0.654 -0.023 DATA CS_STAT_INFO N RMS: 2.701 ppm Count: 93 Average Difference: -1.234 +/- 2.415 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 89 Average Difference: -0.071 +/- 0.204 ppm DATA CS_STAT_INFO C RMS: 1.231 ppm Count: 64 Average Difference: 0.502 +/- 1.132 ppm DATA CS_STAT_INFO CA RMS: 1.104 ppm Count: 95 Average Difference: 0.471 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 1.361 ppm Count: 88 Average Difference: 0.773 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 93 Average Difference: -0.222 +/- 0.438 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 122.025 0.523 RESID 4 (F): HA 4.683 4.683 5.026 -0.343 RESID 4 (F): CA 57.607 57.607 58.153 -0.546 RESID 4 (F): CB 38.895 38.895 40.981 -2.086 RESID 4 (F): H 8.328 8.328 8.036 0.292 RESID 7 (R): N 121.962 121.962 118.393 3.569 RESID 7 (R): HA 4.256 4.256 3.993 0.263 RESID 7 (R): C 176.683 176.683 175.772 0.911 RESID 7 (R): CA 57.087 57.087 58.043 -0.956 RESID 7 (R): CB 29.362 29.362 30.005 -0.643 RESID 7 (R): H 8.321 8.321 8.329 -0.008 RESID 8 (E): N 121.095 121.095 120.335 0.760 RESID 8 (E): HA 4.251 4.251 4.147 0.104 RESID 8 (E): C 176.964 176.964 176.594 0.370 RESID 8 (E): CA 56.933 56.933 57.347 -0.414 RESID 8 (E): CB 28.855 28.855 28.445 0.410 RESID 8 (E): H 8.388 8.388 8.197 0.191 RESID 9 (R): N 121.310 121.310 119.997 1.313 RESID 9 (R): HA 4.340 4.340 3.902 0.438 RESID 9 (R): C 176.563 176.563 175.466 1.097 RESID 9 (R): CA 56.413 56.413 57.357 -0.944 RESID 9 (R): CB 29.669 29.669 26.971 2.698 RESID 9 (R): H 8.268 8.268 9.179 -0.911 RESID 10 (A): N 124.224 124.224 119.744 4.480 RESID 10 (A): HA 4.318 4.318 4.160 0.158 RESID 10 (A): C 178.129 178.129 177.796 0.333 RESID 10 (A): CA 52.947 52.947 52.926 0.021 RESID 10 (A): CB 17.756 17.756 19.827 -2.071 RESID 10 (A): H 8.222 8.222 7.856 0.366 RESID 11 (H): N 118.081 118.081 116.363 1.718 RESID 11 (H): HA 4.699 4.699 4.853 -0.154 RESID 11 (H): C 175.013 175.013 177.251 -2.238 RESID 11 (H): CA 56.255 56.255 58.553 -2.298 RESID 11 (H): CB 28.767 28.767 30.682 -1.915 RESID 11 (H): H 8.486 8.486 7.668 0.818 RESID 12 (E): N 121.492 121.492 119.393 2.099 RESID 12 (E): HA 4.278 4.278 4.412 -0.134 RESID 12 (E): C 176.808 176.808 176.834 -0.026 RESID 12 (E): CA 57.621 57.621 58.471 -0.850 RESID 12 (E): CB 28.853 28.853 30.713 -1.861 RESID 12 (E): H 8.370 8.370 7.727 0.643 RESID 13 (A): N 123.583 123.583 119.205 4.378 RESID 13 (A): HA 4.304 4.304 4.680 -0.376 RESID 13 (A): C 178.197 178.197 176.644 1.553 RESID 13 (A): CA 54.051 54.051 51.705 2.346 RESID 13 (A): CB 17.788 17.788 19.230 -1.442 RESID 13 (A): H 8.426 8.426 8.284 0.142 RESID 14 (K): N 119.772 119.772 119.202 0.570 RESID 14 (K): HA 4.218 4.218 3.980 0.238 RESID 14 (K): C 176.757 176.757 176.556 0.201 RESID 14 (K): CA 57.110 57.110 58.249 -1.139 RESID 14 (K): CB 31.743 31.743 32.572 -0.829 RESID 14 (K): H 8.073 8.073 7.972 0.101 RESID 15 (F): N 118.073 118.073 113.928 4.145 RESID 15 (F): HA 4.444 4.444 4.602 -0.158 RESID 15 (F): C 175.635 175.635 176.974 -1.339 RESID 15 (F): CA 59.001 59.001 59.353 -0.352 RESID 15 (F): CB 38.491 38.491 39.455 -0.964 RESID 15 (F): H 7.926 7.926 7.994 -0.068 RESID 16 (A): N 122.453 122.453 121.731 0.722 RESID 16 (A): HA 4.306 4.306 4.144 0.162 RESID 16 (A): C 177.641 177.641 177.737 -0.096 RESID 16 (A): CA 53.052 53.052 54.411 -1.359 RESID 16 (A): CB 18.021 18.021 18.720 -0.699 RESID 16 (A): H 8.137 8.137 7.864 0.273 RESID 17 (H): N 115.587 115.587 119.140 -3.553 RESID 17 (H): HA 4.825 4.825 4.462 0.363 RESID 17 (H): CA 55.095 55.095 55.546 -0.451 RESID 17 (H): CB 28.958 28.958 28.754 0.204 RESID 17 (H): H 8.051 8.051 8.357 -0.306 RESID 18 (D): N 121.432 121.432 121.965 -0.533 RESID 18 (D): HA 4.790 4.790 4.640 0.150 RESID 18 (D): CA 53.582 53.582 55.953 -2.371 RESID 18 (D): CB 40.787 40.787 40.323 0.464 RESID 18 (D): H 7.913 7.913 8.195 -0.282 RESID 19 (A): N 126.983 126.983 119.658 7.325 RESID 19 (A): HA 4.296 4.296 4.475 -0.179 RESID 19 (A): CA 54.047 54.047 53.062 0.985 RESID 19 (A): CB 17.859 17.859 18.350 -0.491 RESID 19 (A): H 8.599 8.599 7.420 1.179 RESID 20 (E): N 119.997 119.997 116.763 3.234 RESID 20 (E): HA 4.329 4.329 4.356 -0.027 RESID 20 (E): CA 58.378 58.378 56.800 1.578 RESID 20 (E): CB 28.877 28.877 30.765 -1.888 RESID 20 (E): H 8.377 8.377 8.162 0.215 RESID 21 (L): N 122.484 122.484 122.867 -0.383 RESID 21 (L): HA 4.163 4.163 4.526 -0.363 RESID 21 (L): CA 57.125 57.125 57.623 -0.498 RESID 21 (L): CB 41.030 41.030 42.166 -1.136 RESID 21 (L): H 8.117 8.117 8.132 -0.015 RESID 22 (N): N 117.879 117.879 118.259 -0.380 RESID 22 (N): HA 4.692 4.692 4.339 0.353 RESID 22 (N): CA 56.338 56.338 57.023 -0.685 RESID 22 (N): CB 40.138 40.138 37.945 2.193 RESID 22 (N): H 8.507 8.507 7.956 0.551 RESID 23 (F): N 121.096 121.096 119.429 1.667 RESID 23 (F): HA 4.463 4.463 4.296 0.167 RESID 23 (F): CA 60.239 60.239 61.380 -1.141 RESID 23 (F): CB 38.032 38.032 39.352 -1.320 RESID 23 (F): H 8.465 8.465 8.736 -0.271 RESID 24 (K): N 120.580 120.580 118.761 1.819 RESID 24 (K): HA 4.171 4.171 4.187 -0.016 RESID 24 (K): C 179.309 179.309 178.759 0.550 RESID 24 (K): CA 59.041 59.041 58.670 0.371 RESID 24 (K): CB 32.387 32.387 32.465 -0.078 RESID 24 (K): H 8.427 8.427 7.768 0.659 RESID 25 (A): N 123.682 123.682 122.662 1.020 RESID 25 (A): HA 4.121 4.121 4.118 0.003 RESID 25 (A): C 178.243 178.243 179.474 -1.231 RESID 25 (A): CA 54.465 54.465 55.136 -0.672 RESID 25 (A): CB 17.699 17.699 18.485 -0.786 RESID 25 (A): H 8.768 8.768 8.757 0.011 RESID 26 (E): N 122.051 122.051 118.194 3.857 RESID 26 (E): HA 4.021 4.021 3.937 0.084 RESID 26 (E): C 177.265 177.265 178.284 -1.019 RESID 26 (E): CA 58.461 58.461 59.308 -0.847 RESID 26 (E): CB 28.762 28.762 28.865 -0.103 RESID 26 (E): H 8.532 8.532 8.625 -0.093 RESID 27 (A): N 122.124 122.124 122.217 -0.093 RESID 27 (A): HA 4.325 4.325 4.056 0.269 RESID 27 (A): C 180.552 180.552 179.339 1.213 RESID 27 (A): CA 54.169 54.169 54.507 -0.338 RESID 27 (A): CB 17.109 17.109 18.439 -1.331 RESID 27 (A): H 8.048 8.048 7.256 0.792 RESID 28 (R): N 120.501 120.501 119.620 0.881 RESID 28 (R): HA 4.412 4.412 4.047 0.365 RESID 28 (R): C 176.309 176.309 178.700 -2.391 RESID 28 (R): CA 55.969 55.969 58.880 -2.912 RESID 28 (R): CB 26.915 26.915 30.255 -3.340 RESID 28 (R): H 8.046 8.046 7.904 0.142 RESID 29 (R): N 122.842 122.842 117.009 5.833 RESID 29 (R): HA 3.698 3.698 3.993 -0.295 RESID 29 (R): CA 59.416 59.416 59.496 -0.080 RESID 29 (R): CB 28.148 28.148 29.175 -1.027 RESID 29 (R): H 8.908 8.908 8.657 0.251 RESID 30 (N): N 120.150 120.150 119.123 1.027 RESID 30 (N): HA 4.634 4.634 4.499 0.135 RESID 30 (N): C 175.888 175.888 177.482 -1.594 RESID 30 (N): CA 55.407 55.407 56.122 -0.715 RESID 30 (N): CB 35.935 35.935 37.798 -1.863 RESID 30 (N): H 8.402 8.402 8.008 0.394 RESID 31 (R): N 123.400 123.400 121.053 2.347 RESID 31 (R): HA 4.282 4.282 4.315 -0.033 RESID 31 (R): C 177.804 177.804 179.016 -1.212 RESID 31 (R): CA 58.950 58.950 59.249 -0.299 RESID 31 (R): CB 29.121 29.121 30.112 -0.991 RESID 31 (R): H 7.996 7.996 7.647 0.349 RESID 32 (L): N 119.872 119.872 119.147 0.725 RESID 32 (L): HA 4.291 4.291 4.088 0.203 RESID 32 (L): C 180.602 180.602 179.575 1.027 RESID 32 (L): CA 57.246 57.246 57.637 -0.391 RESID 32 (L): CB 41.170 41.170 41.753 -0.583 RESID 32 (L): H 8.742 8.742 7.491 1.251 RESID 33 (L): N 124.468 124.468 120.548 3.920 RESID 33 (L): HA 4.301 4.301 4.166 0.135 RESID 33 (L): C 177.992 177.992 179.059 -1.067 RESID 33 (L): CA 57.015 57.015 57.422 -0.407 RESID 33 (L): CB 42.239 42.239 41.607 0.632 RESID 33 (L): H 9.249 9.249 8.505 0.744 RESID 34 (G): N 109.045 109.045 106.560 2.485 RESID 34 (G): C 174.530 174.530 175.864 -1.334 RESID 34 (G): CA 47.447 47.447 47.545 -0.099 RESID 34 (G): H 8.873 8.873 8.966 -0.093 RESID 35 (E): N 123.414 123.414 120.873 2.541 RESID 35 (E): HA 4.177 4.177 4.301 -0.124 RESID 35 (E): C 178.866 178.866 178.036 0.830 RESID 35 (E): CA 59.031 59.031 57.737 1.294 RESID 35 (E): CB 28.963 28.963 29.713 -0.750 RESID 35 (E): H 8.920 8.920 8.093 0.827 RESID 36 (W): N 124.774 124.774 122.000 2.774 RESID 36 (W): HA 4.583 4.583 4.445 0.138 RESID 36 (W): C 177.618 177.618 177.586 0.032 RESID 36 (W): CA 59.618 59.618 60.255 -0.637 RESID 36 (W): CB 26.594 26.594 30.048 -3.454 RESID 36 (W): H 8.510 8.510 7.580 0.930 RESID 37 (A): N 123.777 123.777 121.590 2.187 RESID 37 (A): HA 3.377 3.377 3.188 0.189 RESID 37 (A): C 177.427 177.427 179.003 -1.576 RESID 37 (A): CA 53.849 53.849 54.619 -0.770 RESID 37 (A): CB 19.046 19.046 17.896 1.149 RESID 37 (A): H 9.122 9.122 8.618 0.504 RESID 38 (A): N 119.259 119.259 120.434 -1.175 RESID 38 (A): HA 3.494 3.494 3.083 0.411 RESID 38 (A): C 178.670 178.670 179.092 -0.422 RESID 38 (A): CA 54.443 54.443 54.892 -0.449 RESID 38 (A): CB 17.689 17.689 18.121 -0.432 RESID 38 (A): H 8.772 8.772 8.386 0.386 RESID 39 (G): N 104.027 104.027 104.966 -0.939 RESID 39 (G): C 177.232 177.232 176.065 1.167 RESID 39 (G): CA 46.422 46.422 46.418 0.004 RESID 39 (G): H 7.733 7.733 7.761 -0.028 RESID 40 (L): N 125.448 125.448 120.751 4.697 RESID 40 (L): HA 4.085 4.085 4.024 0.061 RESID 40 (L): C 178.203 178.203 177.772 0.431 RESID 40 (L): CA 56.718 56.718 56.481 0.237 RESID 40 (L): CB 41.339 41.339 41.767 -0.429 RESID 40 (L): H 7.492 7.492 7.373 0.119 RESID 41 (L): N 117.234 117.234 116.522 0.712 RESID 41 (L): HA 4.107 4.107 4.007 0.100 RESID 41 (L): C 176.119 176.119 178.113 -1.994 RESID 41 (L): CA 53.882 53.882 56.189 -2.307 RESID 41 (L): CB 41.653 41.653 41.750 -0.097 RESID 41 (L): H 7.676 7.676 7.622 0.054 RESID 42 (G): N 109.595 109.595 103.795 5.800 RESID 42 (G): C 173.775 173.775 174.878 -1.103 RESID 42 (G): CA 45.248 45.248 44.770 0.478 RESID 42 (G): H 7.869 7.869 7.617 0.252 RESID 43 (K): N 119.965 119.965 120.389 -0.424 RESID 43 (K): HA 4.712 4.712 4.319 0.393 RESID 43 (K): C 175.246 175.246 176.249 -1.003 RESID 43 (K): CA 54.770 54.770 56.514 -1.744 RESID 43 (K): CB 33.771 33.771 33.128 0.643 RESID 43 (K): H 8.079 8.079 7.924 0.155 RESID 44 (T): N 114.199 114.199 109.945 4.254 RESID 44 (T): HA 4.749 4.749 4.449 0.300 RESID 44 (T): C 174.392 174.392 174.902 -0.510 RESID 44 (T): CA 58.992 58.992 60.364 -1.372 RESID 44 (T): CB 71.762 71.762 72.612 -0.850 RESID 44 (T): H 8.934 8.934 8.058 0.876 RESID 45 (G): N 109.657 109.657 113.262 -3.605 RESID 45 (G): C 175.330 175.330 174.149 1.181 RESID 45 (G): CA 46.145 46.145 46.683 -0.538 RESID 45 (G): H 8.862 8.862 8.627 0.235 RESID 46 (D): N 128.403 128.403 122.686 5.717 RESID 46 (D): HA 4.533 4.533 4.856 -0.323 RESID 46 (D): C 177.343 177.343 177.390 -0.047 RESID 46 (D): CA 56.485 56.485 53.962 2.523 RESID 46 (D): CB 39.878 39.878 42.086 -2.208 RESID 46 (D): H 9.283 9.283 8.074 1.209 RESID 47 (D): N 121.367 121.367 122.093 -0.726 RESID 47 (D): HA 4.636 4.636 4.411 0.225 RESID 47 (D): CA 56.140 56.140 57.297 -1.157 RESID 47 (D): CB 39.976 39.976 40.645 -0.669 RESID 47 (D): H 8.488 8.488 8.008 0.480 RESID 48 (A): N 123.210 123.210 121.386 1.824 RESID 48 (A): HA 3.917 3.917 4.027 -0.110 RESID 48 (A): CA 54.047 54.047 55.227 -1.179 RESID 48 (A): CB 16.642 16.642 18.541 -1.899 RESID 48 (A): H 7.235 7.235 8.401 -1.166 RESID 49 (R): N 120.088 120.088 118.740 1.348 RESID 49 (R): HA 4.108 4.108 3.918 0.190 RESID 49 (R): CA 58.700 58.700 59.527 -0.827 RESID 49 (R): CB 29.565 29.565 30.051 -0.486 RESID 49 (R): H 7.777 7.777 8.299 -0.522 RESID 50 (A): N 120.988 120.988 121.662 -0.674 RESID 50 (A): HA 4.191 4.191 4.064 0.127 RESID 50 (A): CA 54.083 54.083 55.038 -0.955 RESID 50 (A): CB 17.279 17.279 18.120 -0.841 RESID 50 (A): H 8.350 8.350 8.018 0.332 RESID 51 (Y): N 119.264 119.264 120.243 -0.979 RESID 51 (Y): HA 4.201 4.201 4.012 0.189 RESID 51 (Y): C 178.335 178.335 177.346 0.989 RESID 51 (Y): CA 61.087 61.087 61.695 -0.608 RESID 51 (Y): CB 37.840 37.840 38.346 -0.506 RESID 51 (Y): H 8.054 8.054 8.186 -0.132 RESID 52 (A): N 124.002 124.002 119.430 4.572 RESID 52 (A): HA 3.867 3.867 4.157 -0.290 RESID 52 (A): C 178.352 178.352 178.466 -0.114 RESID 52 (A): CA 55.070 55.070 54.677 0.393 RESID 52 (A): CB 16.835 16.835 18.546 -1.711 RESID 52 (A): H 8.611 8.611 8.457 0.154 RESID 53 (L): N 116.323 116.323 116.747 -0.424 RESID 53 (L): HA 4.284 4.284 4.308 -0.024 RESID 53 (L): C 177.452 177.452 179.208 -1.756 RESID 53 (L): CA 55.862 55.862 56.758 -0.896 RESID 53 (L): CB 41.275 41.275 42.352 -1.077 RESID 53 (L): H 7.591 7.591 7.641 -0.050 RESID 54 (T): N 110.782 110.782 116.056 -5.274 RESID 54 (T): HA 4.392 4.392 3.920 0.472 RESID 54 (T): CA 62.390 62.390 65.933 -3.543 RESID 54 (T): H 7.947 7.947 8.133 -0.186 RESID 55 (V): N 123.763 123.763 119.020 4.743 RESID 55 (V): HA 3.882 3.882 3.937 -0.055 RESID 55 (V): CA 62.744 62.744 64.475 -1.731 RESID 55 (V): CB 29.871 29.871 31.980 -2.108 RESID 55 (V): H 7.171 7.171 7.618 -0.447 RESID 56 (V): N 118.917 118.917 117.931 0.986 RESID 56 (V): HA 4.390 4.390 4.275 0.115 RESID 56 (V): CA 60.780 60.780 62.347 -1.567 RESID 56 (V): CB 33.490 33.490 28.963 4.527 RESID 56 (V): H 7.409 7.409 7.767 -0.358 RESID 57 (T): N 115.599 115.599 119.143 -3.544 RESID 57 (T): HA 4.532 4.532 4.404 0.128 RESID 57 (T): CA 60.614 60.614 61.663 -1.049 RESID 57 (T): CB 68.892 68.892 69.770 -0.878 RESID 57 (T): H 7.916 7.916 7.889 0.027 RESID 58 (S): N 120.007 120.007 116.124 3.883 RESID 58 (S): HA 4.547 4.547 4.236 0.311 RESID 58 (S): CA 57.770 57.770 59.974 -2.204 RESID 58 (S): CB 63.162 63.162 63.018 0.144 RESID 58 (S): H 8.580 8.580 8.187 0.393 RESID 59 (D): N 122.731 122.731 119.245 3.486 RESID 59 (D): HA 4.690 4.690 4.805 -0.115 RESID 59 (D): CA 53.456 53.456 53.451 0.005 RESID 59 (D): CB 40.748 40.748 41.749 -1.002 RESID 59 (D): H 8.399 8.399 8.011 0.388 RESID 60 (F): HA 4.168 4.168 4.248 -0.080 RESID 60 (F): CA 60.054 60.054 60.606 -0.552 RESID 60 (F): CB 35.813 35.813 38.895 -3.082 RESID 63 (P): HA 4.596 4.596 4.523 0.073 RESID 63 (P): CA 62.948 62.948 62.749 0.199 RESID 63 (P): CB 31.527 31.527 32.322 -0.795 RESID 64 (G): N 110.688 110.688 108.050 2.638 RESID 64 (G): CA 44.670 44.670 43.912 0.758 RESID 64 (G): H 8.725 8.725 8.137 0.588 RESID 65 (D): N 122.028 122.028 118.724 3.304 RESID 65 (D): HA 4.663 4.663 4.383 0.280 RESID 65 (D): CA 55.765 55.765 56.762 -0.997 RESID 65 (D): CB 40.462 40.462 41.175 -0.713 RESID 65 (D): H 8.649 8.649 8.493 0.156 RESID 67 (D): N 120.095 120.095 121.863 -1.768 RESID 67 (D): HA 4.581 4.581 4.605 -0.024 RESID 67 (D): CA 56.553 56.553 56.550 0.004 RESID 67 (D): CB 39.871 39.871 40.512 -0.641 RESID 67 (D): H 8.181 8.181 8.697 -0.516 RESID 68 (V): N 123.206 123.206 119.330 3.876 RESID 68 (V): HA 3.817 3.817 3.752 0.065 RESID 68 (V): CA 65.715 65.715 65.098 0.617 RESID 68 (V): CB 31.425 31.425 31.716 -0.291 RESID 68 (V): H 8.014 8.014 7.825 0.189 RESID 69 (F): N 120.318 120.318 121.567 -1.249 RESID 69 (F): HA 4.122 4.122 4.098 0.024 RESID 69 (F): CA 61.742 61.742 62.365 -0.623 RESID 69 (F): CB 38.241 38.241 39.186 -0.945 RESID 69 (F): H 8.501 8.501 8.100 0.401 RESID 70 (R): N 117.820 117.820 119.400 -1.580 RESID 70 (R): HA 3.712 3.712 3.832 -0.120 RESID 70 (R): C 178.813 178.813 178.473 0.340 RESID 70 (R): CA 58.846 58.846 59.547 -0.701 RESID 70 (R): CB 29.782 29.782 29.849 -0.067 RESID 70 (R): H 8.598 8.598 8.223 0.375 RESID 71 (K): N 121.726 121.726 119.515 2.211 RESID 71 (K): HA 4.223 4.223 4.032 0.191 RESID 71 (K): C 177.020 177.020 178.965 -1.945 RESID 71 (K): CA 58.490 58.490 59.565 -1.075 RESID 71 (K): CB 31.886 31.886 32.264 -0.378 RESID 71 (K): H 7.658 7.658 7.805 -0.147 RESID 72 (L): N 119.355 119.355 119.616 -0.261 RESID 72 (L): HA 4.025 4.025 4.225 -0.200 RESID 72 (L): C 177.378 177.378 178.895 -1.517 RESID 72 (L): CA 56.986 56.986 57.505 -0.519 RESID 72 (L): CB 41.846 41.846 41.396 0.450 RESID 72 (L): H 8.173 8.173 7.542 0.631 RESID 73 (A): N 121.169 121.169 121.951 -0.782 RESID 73 (A): HA 3.732 3.732 3.883 -0.151 RESID 73 (A): C 179.644 179.644 178.554 1.090 RESID 73 (A): CA 53.824 53.824 54.445 -0.621 RESID 73 (A): CB 16.536 16.536 18.222 -1.686 RESID 73 (A): H 9.151 9.151 8.189 0.962 RESID 74 (A): N 119.383 119.383 119.118 0.265 RESID 74 (A): HA 4.363 4.363 4.055 0.308 RESID 74 (A): C 179.752 179.752 180.186 -0.434 RESID 74 (A): CA 53.524 53.524 54.759 -1.235 RESID 74 (A): CB 17.644 17.644 18.501 -0.857 RESID 74 (A): H 7.379 7.379 7.991 -0.612 RESID 75 (D): N 120.226 120.226 120.473 -0.247 RESID 75 (D): HA 4.495 4.495 4.547 -0.052 RESID 75 (D): C 177.704 177.704 177.767 -0.063 RESID 75 (D): CA 55.987 55.987 56.545 -0.559 RESID 75 (D): CB 38.944 38.944 41.071 -2.127 RESID 75 (D): H 8.474 8.474 7.444 1.030 RESID 76 (L): N 115.468 115.468 119.259 -3.791 RESID 76 (L): HA 4.392 4.392 4.341 0.051 RESID 76 (L): C 174.790 174.790 175.845 -1.055 RESID 76 (L): CA 52.624 52.624 53.147 -0.523 RESID 76 (L): CB 40.199 40.199 39.499 0.700 RESID 76 (L): H 8.599 8.599 7.714 0.885 RESID 77 (E): N 124.833 124.833 121.688 3.145 RESID 77 (E): HA 4.340 4.340 4.044 0.296 RESID 77 (E): C 176.953 176.953 177.599 -0.646 RESID 77 (E): CA 58.311 58.311 57.917 0.394 RESID 77 (E): CB 28.615 28.615 29.819 -1.204 RESID 77 (E): H 7.115 7.115 7.294 -0.179 RESID 78 (G): N 118.193 118.193 114.094 4.099 RESID 78 (G): C 173.075 173.075 174.797 -1.722 RESID 78 (G): CA 45.105 45.105 45.927 -0.822 RESID 78 (G): H 9.371 9.371 8.757 0.614 RESID 79 (K): N 120.237 120.237 119.824 0.413 RESID 79 (K): HA 4.631 4.631 4.413 0.218 RESID 79 (K): C 175.050 175.050 175.646 -0.596 RESID 79 (K): CA 55.225 55.225 56.609 -1.384 RESID 79 (K): CB 34.062 34.062 34.808 -0.746 RESID 79 (K): H 8.799 8.799 8.262 0.537 RESID 80 (A): N 121.135 121.135 123.739 -2.604 RESID 80 (A): HA 4.864 4.864 4.681 0.183 RESID 80 (A): C 174.051 174.051 174.931 -0.880 RESID 80 (A): CA 50.871 50.871 51.409 -0.538 RESID 80 (A): CB 21.127 21.127 21.316 -0.189 RESID 80 (A): H 8.126 8.126 7.976 0.150 RESID 81 (D): N 121.569 121.569 125.487 -3.918 RESID 81 (D): HA 4.868 4.868 4.616 0.252 RESID 81 (D): CA 50.969 50.969 53.894 -2.925 RESID 81 (D): CB 41.286 41.286 42.195 -0.909 RESID 81 (D): H 8.283 8.283 8.741 -0.458 RESID 82 (E): N 120.044 120.044 121.807 -1.763 RESID 82 (E): HA 4.166 4.166 4.103 0.063 RESID 82 (E): C 177.350 177.350 178.555 -1.205 RESID 82 (E): CA 60.218 60.218 60.682 -0.465 RESID 82 (E): CB 28.625 28.625 30.003 -1.379 RESID 82 (E): H 8.891 8.891 8.797 0.094 RESID 83 (E): N 119.348 119.348 117.505 1.843 RESID 83 (E): HA 4.147 4.147 4.136 0.011 RESID 83 (E): C 178.794 178.794 177.931 0.863 RESID 83 (E): CA 59.082 59.082 59.171 -0.089 RESID 83 (E): CB 28.375 28.375 29.426 -1.051 RESID 83 (E): H 8.827 8.827 8.875 -0.048 RESID 84 (T): N 119.678 119.678 114.392 5.286 RESID 84 (T): HA 4.131 4.131 4.264 -0.133 RESID 84 (T): C 176.165 176.165 176.343 -0.178 RESID 84 (T): CA 66.422 66.422 65.026 1.396 RESID 84 (T): CB 65.645 65.645 69.669 -4.024 RESID 84 (T): H 8.552 8.552 7.795 0.757 RESID 85 (I): N 123.677 123.677 123.795 -0.118 RESID 85 (I): HA 3.819 3.819 3.492 0.327 RESID 85 (I): C 174.809 174.809 177.666 -2.857 RESID 85 (I): CA 65.583 65.583 66.074 -0.491 RESID 85 (I): CB 38.490 38.490 37.681 0.809 RESID 85 (I): H 8.571 8.571 8.475 0.096 RESID 86 (R): N 119.556 119.556 118.498 1.058 RESID 86 (R): HA 4.171 4.171 4.076 0.095 RESID 86 (R): CA 59.619 59.619 58.533 1.086 RESID 86 (R): CB 28.858 28.858 29.365 -0.507 RESID 86 (R): H 9.093 9.093 8.613 0.480 RESID 87 (A): N 121.431 121.431 123.218 -1.787 RESID 87 (A): HA 4.288 4.288 4.146 0.142 RESID 87 (A): CA 54.155 54.155 54.821 -0.666 RESID 87 (A): CB 17.072 17.072 18.302 -1.230 RESID 87 (A): H 8.206 8.206 7.774 0.432 RESID 88 (K): N 122.850 122.850 118.857 3.993 RESID 88 (K): HA 3.982 3.982 3.816 0.166 RESID 88 (K): CA 55.873 55.873 58.415 -2.542 RESID 88 (K): CB 29.823 29.823 31.624 -1.801 RESID 88 (K): H 8.145 8.145 7.772 0.373 RESID 89 (M): N 118.786 118.786 117.370 1.416 RESID 89 (M): HA 3.810 3.810 4.058 -0.248 RESID 89 (M): CA 60.096 60.096 58.974 1.122 RESID 89 (M): CB 32.329 32.329 32.231 0.098 RESID 89 (M): H 8.468 8.468 8.272 0.196 RESID 90 (V): N 120.770 120.770 120.921 -0.151 RESID 90 (V): HA 3.827 3.827 3.655 0.172 RESID 90 (V): C 178.017 178.017 178.232 -0.215 RESID 90 (V): CA 65.625 65.625 66.349 -0.724 RESID 90 (V): CB 31.739 31.739 31.312 0.427 RESID 90 (V): H 7.504 7.504 7.626 -0.122 RESID 91 (E): N 124.409 124.409 119.566 4.843 RESID 91 (E): HA 3.788 3.788 4.061 -0.273 RESID 91 (E): C 177.612 177.612 177.062 0.550 RESID 91 (E): CA 58.414 58.414 58.630 -0.216 RESID 91 (E): CB 31.444 31.444 29.491 1.953 RESID 91 (E): H 8.486 8.486 8.134 0.352 RESID 92 (L): N 114.680 114.680 117.298 -2.618 RESID 92 (L): HA 4.390 4.390 4.478 -0.088 RESID 92 (L): C 177.928 177.928 178.408 -0.480 RESID 92 (L): CA 55.634 55.634 54.757 0.877 RESID 92 (L): CB 40.341 40.341 42.311 -1.970 RESID 92 (L): H 8.823 8.823 7.301 1.522 RESID 93 (R): N 123.603 123.603 121.924 1.679 RESID 93 (R): HA 3.943 3.943 4.008 -0.065 RESID 93 (R): C 176.350 176.350 178.043 -1.693 RESID 93 (R): CA 59.581 59.581 59.421 0.160 RESID 93 (R): CB 28.903 28.903 29.785 -0.882 RESID 93 (R): H 7.690 7.690 8.269 -0.579 RESID 94 (A): N 122.480 122.480 120.403 2.077 RESID 94 (A): HA 4.261 4.261 3.955 0.306 RESID 94 (A): C 179.805 179.805 179.147 0.658 RESID 94 (A): CA 54.529 54.529 55.439 -0.910 RESID 94 (A): CB 16.936 16.936 18.067 -1.131 RESID 94 (A): H 7.269 7.269 7.615 -0.346 RESID 95 (T): N 116.936 116.936 114.258 2.678 RESID 95 (T): HA 4.045 4.045 3.941 0.104 RESID 95 (T): C 175.007 175.007 176.329 -1.322 RESID 95 (T): CA 65.569 65.569 66.494 -0.925 RESID 95 (T): CB 68.334 68.334 68.471 -0.137 RESID 95 (T): H 8.282 8.282 8.003 0.279 RESID 96 (A): N 124.095 124.095 124.485 -0.390 RESID 96 (A): HA 3.862 3.862 4.252 -0.390 RESID 96 (A): C 178.184 178.184 179.557 -1.373 RESID 96 (A): CA 54.749 54.749 54.788 -0.039 RESID 96 (A): CB 18.770 18.770 18.257 0.513 RESID 96 (A): H 8.681 8.681 7.963 0.718 RESID 97 (R): N 117.328 117.328 118.576 -1.248 RESID 97 (R): HA 3.786 3.786 3.978 -0.192 RESID 97 (R): C 176.770 176.770 178.008 -1.238 RESID 97 (R): CA 59.561 59.561 59.128 0.433 RESID 97 (R): CB 29.616 29.616 30.257 -0.641 RESID 97 (R): H 8.070 8.070 7.594 0.476 RESID 98 (E): N 118.245 118.245 118.338 -0.093 RESID 98 (E): HA 4.115 4.115 4.065 0.050 RESID 98 (E): C 178.865 178.865 179.109 -0.244 RESID 98 (E): CA 58.489 58.489 58.595 -0.106 RESID 98 (E): CB 28.512 28.512 29.273 -0.761 RESID 98 (E): H 7.855 7.855 7.618 0.237 RESID 99 (Q): N 119.735 119.735 119.011 0.724 RESID 99 (Q): HA 4.171 4.171 3.957 0.214 RESID 99 (Q): C 178.146 178.146 178.836 -0.690 RESID 99 (Q): CA 58.245 58.245 58.680 -0.435 RESID 99 (Q): CB 27.094 27.094 28.491 -1.397 RESID 99 (Q): H 8.312 8.312 8.382 -0.070 RESID 100 (I): N 119.864 119.864 120.314 -0.450 RESID 100 (I): HA 3.950 3.950 3.680 0.270 RESID 100 (I): C 178.315 178.315 178.104 0.211 RESID 100 (I): CA 61.604 61.604 64.421 -2.817 RESID 100 (I): CB 35.496 35.496 37.010 -1.514 RESID 100 (I): H 8.445 8.445 7.422 1.023 RESID 101 (I): N 120.514 120.514 116.983 3.531 RESID 101 (I): HA 4.012 4.012 3.668 0.344 RESID 101 (I): C 177.006 177.006 178.628 -1.622 RESID 101 (I): CA 62.977 62.977 63.861 -0.884 RESID 101 (I): CB 36.661 36.661 36.772 -0.111 RESID 101 (I): H 8.329 8.329 7.691 0.638 RESID 102 (S): N 116.172 116.172 115.668 0.504 RESID 102 (S): HA 4.562 4.562 4.299 0.263 RESID 102 (S): C 173.845 173.845 175.944 -2.099 RESID 102 (S): CA 59.502 59.502 60.854 -1.352 RESID 102 (S): CB 63.012 63.012 63.084 -0.072 RESID 102 (S): H 7.882 7.882 7.999 -0.117 RESID 103 (E): N 122.642 122.642 119.319 3.323 RESID 103 (E): HA 4.440 4.440 4.243 0.197 RESID 103 (E): C 175.095 175.095 176.897 -1.802 RESID 103 (E): CA 55.628 55.628 56.638 -1.010 RESID 103 (E): CB 29.813 29.813 29.703 0.111 RESID 103 (E): H 7.735 7.735 7.707 0.028 N HA C CA CB H RESID 7 (R): 3.569 0.263 0.911 -0.956 -0.643 -0.008 RESID 8 (E): 0.760 0.104 0.370 -0.414 0.410 0.191 RESID 9 (R): 1.313 0.438 1.097 -0.944 2.698 -0.911 RESID 10 (A): 4.480 0.158 0.333 0.021 -2.071 0.366 RESID 11 (H): 1.718 -0.154 -2.238 -2.298 -1.915 0.818 RESID 12 (E): 2.099 -0.134 -0.026 -0.850 -1.861 0.643 RESID 13 (A): 4.378 -0.376 1.553 2.346 -1.442 0.142 RESID 14 (K): 0.570 0.238 0.201 -1.139 -0.829 0.101 RESID 15 (F): 4.145 -0.158 -1.339 -0.352 -0.964 -0.068 RESID 16 (A): 0.722 0.162 -0.096 -1.359 -0.699 0.273 RESID 17 (H): -3.553 0.363 ----- -0.451 0.204 -0.306 RESID 18 (D): -0.533 0.150 ----- -2.371 0.464 -0.282 RESID 19 (A): 7.325 -0.179 ----- 0.985 -0.491 1.179 RESID 20 (E): 3.234 -0.027 ----- 1.578 -1.888 0.215 RESID 21 (L): -0.383 -0.363 ----- -0.498 -1.136 -0.015 RESID 22 (N): -0.380 0.353 ----- -0.685 2.193 0.551 RESID 23 (F): 1.667 0.167 ----- -1.141 -1.320 -0.271 RESID 24 (K): 1.819 -0.016 0.550 0.371 -0.078 0.659 RESID 25 (A): 1.020 0.003 -1.231 -0.672 -0.786 0.011 RESID 26 (E): 3.857 0.084 -1.019 -0.847 -0.103 -0.093 RESID 27 (A): -0.093 0.269 1.213 -0.338 -1.331 0.792 RESID 28 (R): 0.881 0.365 -2.391 -2.912 -3.340 0.142 RESID 29 (R): 5.833 -0.295 ----- -0.080 -1.027 0.251 RESID 30 (N): 1.027 0.135 -1.594 -0.715 -1.863 0.394 RESID 31 (R): 2.347 -0.033 -1.212 -0.299 -0.991 0.349 RESID 32 (L): 0.725 0.203 1.027 -0.391 -0.583 1.251 RESID 33 (L): 3.920 0.135 -1.067 -0.407 0.632 0.744 RESID 34 (G): 2.485 ----- -1.334 -0.099 ----- -0.093 RESID 35 (E): 2.541 -0.124 0.830 1.294 -0.750 0.827 RESID 36 (W): 2.774 0.138 0.032 -0.637 -3.454 0.930 RESID 37 (A): 2.187 0.189 -1.576 -0.770 1.149 0.504 RESID 38 (A): -1.175 0.411 -0.422 -0.449 -0.432 0.386 RESID 39 (G): -0.939 ----- 1.167 0.004 ----- -0.028 RESID 40 (L): 4.697 0.061 0.431 0.237 -0.429 0.119 RESID 41 (L): 0.712 0.100 -1.994 -2.307 -0.097 0.054 RESID 42 (G): 5.800 ----- -1.103 0.478 ----- 0.252 RESID 43 (K): -0.424 0.393 -1.003 -1.744 0.643 0.155 RESID 44 (T): 4.254 0.300 -0.510 -1.372 -0.850 0.876 RESID 45 (G): -3.605 ----- 1.181 -0.538 ----- 0.235 RESID 46 (D): 5.717 -0.323 -0.047 2.523 -2.208 1.209 RESID 47 (D): -0.726 0.225 ----- -1.157 -0.669 0.480 RESID 48 (A): 1.824 -0.110 ----- -1.179 -1.899 -1.166 RESID 49 (R): 1.348 0.190 ----- -0.827 -0.486 -0.522 RESID 50 (A): -0.674 0.127 ----- -0.955 -0.841 0.332 RESID 51 (Y): -0.979 0.189 0.989 -0.608 -0.506 -0.132 RESID 52 (A): 4.572 -0.290 -0.114 0.393 -1.711 0.154 RESID 53 (L): -0.424 -0.024 -1.756 -0.896 -1.077 -0.050 RESID 54 (T): -5.274 0.472 ----- -3.543 ----- -0.186 RESID 55 (V): 4.743 -0.055 ----- -1.731 -2.108 -0.447 RESID 56 (V): 0.986 0.115 ----- -1.567 4.527 -0.358 RESID 57 (T): -3.544 0.128 ----- -1.049 -0.878 0.027 RESID 58 (S): 3.883 0.311 ----- -2.204 0.144 0.393 RESID 59 (D): 3.486 -0.115 ----- 0.005 -1.002 0.388 RESID 60 (F): ----- -0.080 ----- -0.552 -3.082 ----- RESID 63 (P): ----- 0.073 ----- 0.199 -0.795 ----- RESID 64 (G): 2.638 ----- ----- 0.758 ----- 0.588 RESID 65 (D): 3.304 0.280 ----- -0.997 -0.713 0.156 RESID 67 (D): -1.768 -0.024 ----- 0.004 -0.641 -0.516 RESID 68 (V): 3.876 0.065 ----- 0.617 -0.291 0.189 RESID 69 (F): -1.249 0.024 ----- -0.623 -0.945 0.401 RESID 70 (R): -1.580 -0.120 0.340 -0.701 -0.067 0.375 RESID 71 (K): 2.211 0.191 -1.945 -1.075 -0.378 -0.147 RESID 72 (L): -0.261 -0.200 -1.517 -0.519 0.450 0.631 RESID 73 (A): -0.782 -0.151 1.090 -0.621 -1.686 0.962 RESID 74 (A): 0.265 0.308 -0.434 -1.235 -0.857 -0.612 RESID 75 (D): -0.247 -0.052 -0.063 -0.559 -2.127 1.030 RESID 76 (L): -3.791 0.051 -1.055 -0.523 0.700 0.885 RESID 77 (E): 3.145 0.296 -0.646 0.394 -1.204 -0.179 RESID 78 (G): 4.099 ----- -1.722 -0.822 ----- 0.614 RESID 79 (K): 0.413 0.218 -0.596 -1.384 -0.746 0.537 RESID 80 (A): -2.604 0.183 -0.880 -0.538 -0.189 0.150 RESID 81 (D): -3.918 0.252 ----- -2.925 -0.909 -0.458 RESID 82 (E): -1.763 0.063 -1.205 -0.465 -1.379 0.094 RESID 83 (E): 1.843 0.011 0.863 -0.089 -1.051 -0.048 RESID 84 (T): 5.286 -0.133 -0.178 1.396 -4.024 0.757 RESID 85 (I): -0.118 0.327 -2.857 -0.491 0.809 0.096 RESID 86 (R): 1.058 0.095 ----- 1.086 -0.507 0.480 RESID 87 (A): -1.787 0.142 ----- -0.666 -1.230 0.432 RESID 88 (K): 3.993 0.166 ----- -2.542 -1.801 0.373 RESID 89 (M): 1.416 -0.248 ----- 1.122 0.098 0.196 RESID 90 (V): -0.151 0.172 -0.215 -0.724 0.427 -0.122 RESID 91 (E): 4.843 -0.273 0.550 -0.216 1.953 0.352 RESID 92 (L): -2.618 -0.088 -0.480 0.877 -1.970 1.522 RESID 93 (R): 1.679 -0.065 -1.693 0.160 -0.882 -0.579 RESID 94 (A): 2.077 0.306 0.658 -0.910 -1.131 -0.346 RESID 95 (T): 2.678 0.104 -1.322 -0.925 -0.137 0.279 RESID 96 (A): -0.390 -0.390 -1.373 -0.039 0.513 0.718 RESID 97 (R): -1.248 -0.192 -1.238 0.433 -0.641 0.476 RESID 98 (E): -0.093 0.050 -0.244 -0.106 -0.761 0.237 RESID 99 (Q): 0.724 0.214 -0.690 -0.435 -1.397 -0.070 RESID 100 (I): -0.450 0.270 0.211 -2.817 -1.514 1.023 RESID 101 (I): 3.531 0.344 -1.622 -0.884 -0.111 0.638 RESID 102 (S): 0.504 0.263 -2.099 -1.352 -0.072 -0.117 RESID 103 (E): 3.323 0.197 -1.802 -1.010 0.111 0.028 DATA CS_STAT_INFO N RMS: 2.821 ppm Count: 93 Average Difference: -1.240 +/- 2.547 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 89 Average Difference: -0.073 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 1.185 ppm Count: 64 Average Difference: 0.505 +/- 1.081 ppm DATA CS_STAT_INFO CA RMS: 1.189 ppm Count: 95 Average Difference: 0.566 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 1.430 ppm Count: 88 Average Difference: 0.704 +/- 1.252 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 93 Average Difference: -0.245 +/- 0.480 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 119.587 2.961 RESID 4 (F): HA 4.683 4.683 4.799 -0.116 RESID 4 (F): CA 57.607 57.607 57.350 0.257 RESID 4 (F): CB 38.895 38.895 41.604 -2.709 RESID 4 (F): H 8.328 8.328 8.658 -0.330 RESID 7 (R): N 121.962 121.962 118.164 3.798 RESID 7 (R): HA 4.256 4.256 4.578 -0.322 RESID 7 (R): C 176.683 176.683 177.648 -0.965 RESID 7 (R): CA 57.087 57.087 56.138 0.949 RESID 7 (R): CB 29.362 29.362 31.537 -2.175 RESID 7 (R): H 8.321 8.321 8.402 -0.081 RESID 8 (E): N 121.095 121.095 121.069 0.026 RESID 8 (E): HA 4.251 4.251 4.109 0.142 RESID 8 (E): C 176.964 176.964 176.246 0.718 RESID 8 (E): CA 56.933 56.933 58.907 -1.974 RESID 8 (E): CB 28.855 28.855 29.472 -0.617 RESID 8 (E): H 8.388 8.388 8.550 -0.162 RESID 9 (R): N 121.310 121.310 113.601 7.709 RESID 9 (R): HA 4.340 4.340 4.495 -0.155 RESID 9 (R): C 176.563 176.563 174.111 2.452 RESID 9 (R): CA 56.413 56.413 55.333 1.080 RESID 9 (R): CB 29.669 29.669 29.133 0.536 RESID 9 (R): H 8.268 8.268 7.865 0.403 RESID 10 (A): N 124.224 124.224 121.457 2.767 RESID 10 (A): HA 4.318 4.318 4.544 -0.226 RESID 10 (A): C 178.129 178.129 177.076 1.053 RESID 10 (A): CA 52.947 52.947 52.982 -0.035 RESID 10 (A): CB 17.756 17.756 21.044 -3.288 RESID 10 (A): H 8.222 8.222 8.394 -0.172 RESID 11 (H): N 118.081 118.081 114.875 3.206 RESID 11 (H): HA 4.699 4.699 5.117 -0.418 RESID 11 (H): C 175.013 175.013 175.736 -0.723 RESID 11 (H): CA 56.255 56.255 56.821 -0.566 RESID 11 (H): CB 28.767 28.767 32.507 -3.740 RESID 11 (H): H 8.486 8.486 8.077 0.409 RESID 12 (E): N 121.492 121.492 119.391 2.101 RESID 12 (E): HA 4.278 4.278 4.646 -0.368 RESID 12 (E): C 176.808 176.808 177.908 -1.100 RESID 12 (E): CA 57.621 57.621 57.994 -0.373 RESID 12 (E): CB 28.853 28.853 30.814 -1.962 RESID 12 (E): H 8.370 8.370 7.578 0.792 RESID 13 (A): N 123.583 123.583 122.911 0.672 RESID 13 (A): HA 4.304 4.304 4.167 0.137 RESID 13 (A): C 178.197 178.197 179.323 -1.126 RESID 13 (A): CA 54.051 54.051 55.646 -1.595 RESID 13 (A): CB 17.788 17.788 18.429 -0.641 RESID 13 (A): H 8.426 8.426 8.481 -0.055 RESID 14 (K): N 119.772 119.772 118.129 1.643 RESID 14 (K): HA 4.218 4.218 3.837 0.381 RESID 14 (K): C 176.757 176.757 177.982 -1.225 RESID 14 (K): CA 57.110 57.110 58.917 -1.807 RESID 14 (K): CB 31.743 31.743 31.620 0.123 RESID 14 (K): H 8.073 8.073 8.301 -0.228 RESID 15 (F): N 118.073 118.073 117.262 0.811 RESID 15 (F): HA 4.444 4.444 4.413 0.031 RESID 15 (F): C 175.635 175.635 178.112 -2.477 RESID 15 (F): CA 59.001 59.001 60.594 -1.593 RESID 15 (F): CB 38.491 38.491 38.461 0.030 RESID 15 (F): H 7.926 7.926 7.288 0.638 RESID 16 (A): N 122.453 122.453 122.371 0.082 RESID 16 (A): HA 4.306 4.306 3.986 0.320 RESID 16 (A): C 177.641 177.641 178.610 -0.969 RESID 16 (A): CA 53.052 53.052 54.763 -1.711 RESID 16 (A): CB 18.021 18.021 18.435 -0.414 RESID 16 (A): H 8.137 8.137 7.793 0.344 RESID 17 (H): N 115.587 115.587 115.256 0.331 RESID 17 (H): HA 4.825 4.825 4.498 0.327 RESID 17 (H): CA 55.095 55.095 56.809 -1.714 RESID 17 (H): CB 28.958 28.958 29.459 -0.501 RESID 17 (H): H 8.051 8.051 8.315 -0.264 RESID 18 (D): N 121.432 121.432 119.232 2.200 RESID 18 (D): HA 4.790 4.790 4.250 0.540 RESID 18 (D): CA 53.582 53.582 55.733 -2.151 RESID 18 (D): CB 40.787 40.787 39.942 0.845 RESID 18 (D): H 7.913 7.913 7.843 0.070 RESID 19 (A): N 126.983 126.983 122.193 4.790 RESID 19 (A): HA 4.296 4.296 3.478 0.818 RESID 19 (A): CA 54.047 54.047 54.138 -0.091 RESID 19 (A): CB 17.859 17.859 17.442 0.417 RESID 19 (A): H 8.599 8.599 8.291 0.308 RESID 20 (E): N 119.997 119.997 120.008 -0.011 RESID 20 (E): HA 4.329 4.329 3.981 0.348 RESID 20 (E): CA 58.378 58.378 58.913 -0.535 RESID 20 (E): CB 28.877 28.877 29.423 -0.546 RESID 20 (E): H 8.377 8.377 7.744 0.633 RESID 21 (L): N 122.484 122.484 118.781 3.703 RESID 21 (L): HA 4.163 4.163 4.300 -0.137 RESID 21 (L): CA 57.125 57.125 58.056 -0.931 RESID 21 (L): CB 41.030 41.030 42.003 -0.973 RESID 21 (L): H 8.117 8.117 8.238 -0.121 RESID 22 (N): N 117.879 117.879 117.171 0.708 RESID 22 (N): HA 4.692 4.692 4.470 0.222 RESID 22 (N): CA 56.338 56.338 55.756 0.582 RESID 22 (N): CB 40.138 40.138 37.813 2.325 RESID 22 (N): H 8.507 8.507 7.803 0.704 RESID 23 (F): N 121.096 121.096 119.798 1.298 RESID 23 (F): HA 4.463 4.463 4.400 0.063 RESID 23 (F): CA 60.239 60.239 59.791 0.448 RESID 23 (F): CB 38.032 38.032 38.575 -0.543 RESID 23 (F): H 8.465 8.465 7.285 1.180 RESID 24 (K): N 120.580 120.580 118.943 1.637 RESID 24 (K): HA 4.171 4.171 4.120 0.051 RESID 24 (K): C 179.309 179.309 179.179 0.130 RESID 24 (K): CA 59.041 59.041 58.126 0.915 RESID 24 (K): CB 32.387 32.387 32.148 0.239 RESID 24 (K): H 8.427 8.427 7.747 0.680 RESID 25 (A): N 123.682 123.682 121.185 2.497 RESID 25 (A): HA 4.121 4.121 4.277 -0.156 RESID 25 (A): C 178.243 178.243 179.201 -0.958 RESID 25 (A): CA 54.465 54.465 54.771 -0.306 RESID 25 (A): CB 17.699 17.699 18.511 -0.812 RESID 25 (A): H 8.768 8.768 8.489 0.279 RESID 26 (E): N 122.051 122.051 119.890 2.161 RESID 26 (E): HA 4.021 4.021 4.025 -0.004 RESID 26 (E): C 177.265 177.265 177.858 -0.593 RESID 26 (E): CA 58.461 58.461 59.121 -0.660 RESID 26 (E): CB 28.762 28.762 28.580 0.182 RESID 26 (E): H 8.532 8.532 8.075 0.457 RESID 27 (A): N 122.124 122.124 119.491 2.633 RESID 27 (A): HA 4.325 4.325 4.284 0.041 RESID 27 (A): C 180.552 180.552 178.015 2.537 RESID 27 (A): CA 54.169 54.169 53.061 1.108 RESID 27 (A): CB 17.109 17.109 18.562 -1.453 RESID 27 (A): H 8.048 8.048 7.781 0.267 RESID 28 (R): N 120.501 120.501 118.288 2.213 RESID 28 (R): HA 4.412 4.412 4.485 -0.073 RESID 28 (R): C 176.309 176.309 177.769 -1.460 RESID 28 (R): CA 55.969 55.969 57.162 -1.193 RESID 28 (R): CB 26.915 26.915 31.078 -4.163 RESID 28 (R): H 8.046 8.046 7.655 0.391 RESID 29 (R): N 122.842 122.842 121.185 1.657 RESID 29 (R): HA 3.698 3.698 4.122 -0.424 RESID 29 (R): CA 59.416 59.416 59.435 -0.019 RESID 29 (R): CB 28.148 28.148 29.570 -1.422 RESID 29 (R): H 8.908 8.908 8.679 0.229 RESID 30 (N): N 120.150 120.150 117.849 2.301 RESID 30 (N): HA 4.634 4.634 4.675 -0.041 RESID 30 (N): C 175.888 175.888 177.423 -1.535 RESID 30 (N): CA 55.407 55.407 55.494 -0.087 RESID 30 (N): CB 35.935 35.935 37.887 -1.952 RESID 30 (N): H 8.402 8.402 8.175 0.227 RESID 31 (R): N 123.400 123.400 122.186 1.214 RESID 31 (R): HA 4.282 4.282 4.119 0.164 RESID 31 (R): C 177.804 177.804 178.073 -0.269 RESID 31 (R): CA 58.950 58.950 58.911 0.039 RESID 31 (R): CB 29.121 29.121 29.734 -0.613 RESID 31 (R): H 7.996 7.996 7.833 0.163 RESID 32 (L): N 119.872 119.872 118.797 1.075 RESID 32 (L): HA 4.291 4.291 4.145 0.146 RESID 32 (L): C 180.602 180.602 179.510 1.092 RESID 32 (L): CA 57.246 57.246 58.337 -1.091 RESID 32 (L): CB 41.170 41.170 41.498 -0.328 RESID 32 (L): H 8.742 8.742 8.615 0.127 RESID 33 (L): N 124.468 124.468 119.737 4.731 RESID 33 (L): HA 4.301 4.301 4.232 0.069 RESID 33 (L): C 177.992 177.992 178.901 -0.909 RESID 33 (L): CA 57.015 57.015 57.633 -0.618 RESID 33 (L): CB 42.239 42.239 41.777 0.462 RESID 33 (L): H 9.249 9.249 7.394 1.855 RESID 34 (G): N 109.045 109.045 107.512 1.533 RESID 34 (G): C 174.530 174.530 176.150 -1.620 RESID 34 (G): CA 47.447 47.447 47.442 0.005 RESID 34 (G): H 8.873 8.873 8.518 0.355 RESID 35 (E): N 123.414 123.414 122.090 1.324 RESID 35 (E): HA 4.177 4.177 4.206 -0.029 RESID 35 (E): C 178.866 178.866 178.734 0.132 RESID 35 (E): CA 59.031 59.031 58.309 0.723 RESID 35 (E): CB 28.963 28.963 29.697 -0.734 RESID 35 (E): H 8.920 8.920 8.267 0.653 RESID 36 (W): N 124.774 124.774 121.964 2.810 RESID 36 (W): HA 4.583 4.583 4.233 0.350 RESID 36 (W): C 177.618 177.618 178.240 -0.622 RESID 36 (W): CA 59.618 59.618 60.891 -1.273 RESID 36 (W): CB 26.594 26.594 29.230 -2.636 RESID 36 (W): H 8.510 8.510 7.610 0.900 RESID 37 (A): N 123.777 123.777 120.981 2.796 RESID 37 (A): HA 3.377 3.377 3.092 0.285 RESID 37 (A): C 177.427 177.427 178.891 -1.464 RESID 37 (A): CA 53.849 53.849 54.471 -0.622 RESID 37 (A): CB 19.046 19.046 17.564 1.482 RESID 37 (A): H 9.122 9.122 7.895 1.227 RESID 38 (A): N 119.259 119.259 119.390 -0.131 RESID 38 (A): HA 3.494 3.494 3.502 -0.008 RESID 38 (A): C 178.670 178.670 179.351 -0.681 RESID 38 (A): CA 54.443 54.443 54.767 -0.325 RESID 38 (A): CB 17.689 17.689 18.090 -0.402 RESID 38 (A): H 8.772 8.772 7.942 0.830 RESID 39 (G): N 104.027 104.027 104.593 -0.566 RESID 39 (G): C 177.232 177.232 175.403 1.829 RESID 39 (G): CA 46.422 46.422 46.210 0.212 RESID 39 (G): H 7.733 7.733 7.725 0.008 RESID 40 (L): N 125.448 125.448 119.589 5.859 RESID 40 (L): HA 4.085 4.085 4.145 -0.060 RESID 40 (L): C 178.203 178.203 177.308 0.895 RESID 40 (L): CA 56.718 56.718 55.331 1.387 RESID 40 (L): CB 41.339 41.339 42.337 -0.998 RESID 40 (L): H 7.492 7.492 7.110 0.382 RESID 41 (L): N 117.234 117.234 114.986 2.248 RESID 41 (L): HA 4.107 4.107 4.087 0.020 RESID 41 (L): C 176.119 176.119 177.165 -1.046 RESID 41 (L): CA 53.882 53.882 55.408 -1.526 RESID 41 (L): CB 41.653 41.653 42.256 -0.603 RESID 41 (L): H 7.676 7.676 7.423 0.253 RESID 42 (G): N 109.595 109.595 106.685 2.910 RESID 42 (G): C 173.775 173.775 174.794 -1.019 RESID 42 (G): CA 45.248 45.248 45.488 -0.240 RESID 42 (G): H 7.869 7.869 7.479 0.390 RESID 43 (K): N 119.965 119.965 120.561 -0.596 RESID 43 (K): HA 4.712 4.712 4.497 0.215 RESID 43 (K): C 175.246 175.246 175.634 -0.388 RESID 43 (K): CA 54.770 54.770 55.217 -0.446 RESID 43 (K): CB 33.771 33.771 33.615 0.156 RESID 43 (K): H 8.079 8.079 7.993 0.086 RESID 44 (T): N 114.199 114.199 108.320 5.879 RESID 44 (T): HA 4.749 4.749 4.466 0.283 RESID 44 (T): C 174.392 174.392 174.820 -0.428 RESID 44 (T): CA 58.992 58.992 60.319 -1.327 RESID 44 (T): CB 71.762 71.762 72.223 -0.461 RESID 44 (T): H 8.934 8.934 7.835 1.099 RESID 45 (G): N 109.657 109.657 110.377 -0.720 RESID 45 (G): C 175.330 175.330 174.273 1.057 RESID 45 (G): CA 46.145 46.145 47.222 -1.077 RESID 45 (G): H 8.862 8.862 8.607 0.255 RESID 46 (D): N 128.403 128.403 121.801 6.602 RESID 46 (D): HA 4.533 4.533 4.865 -0.332 RESID 46 (D): C 177.343 177.343 177.310 0.033 RESID 46 (D): CA 56.485 56.485 54.890 1.595 RESID 46 (D): CB 39.878 39.878 42.233 -2.355 RESID 46 (D): H 9.283 9.283 8.272 1.011 RESID 47 (D): N 121.367 121.367 122.526 -1.159 RESID 47 (D): HA 4.636 4.636 4.375 0.261 RESID 47 (D): CA 56.140 56.140 58.209 -2.069 RESID 47 (D): CB 39.976 39.976 40.590 -0.614 RESID 47 (D): H 8.488 8.488 8.205 0.283 RESID 48 (A): N 123.210 123.210 120.749 2.461 RESID 48 (A): HA 3.917 3.917 4.042 -0.125 RESID 48 (A): CA 54.047 54.047 55.266 -1.218 RESID 48 (A): CB 16.642 16.642 18.834 -2.192 RESID 48 (A): H 7.235 7.235 7.760 -0.525 RESID 49 (R): N 120.088 120.088 118.802 1.286 RESID 49 (R): HA 4.108 4.108 4.038 0.070 RESID 49 (R): CA 58.700 58.700 59.257 -0.557 RESID 49 (R): CB 29.565 29.565 30.146 -0.581 RESID 49 (R): H 7.777 7.777 7.368 0.409 RESID 50 (A): N 120.988 120.988 121.740 -0.752 RESID 50 (A): HA 4.191 4.191 4.087 0.104 RESID 50 (A): CA 54.083 54.083 54.679 -0.596 RESID 50 (A): CB 17.279 17.279 18.449 -1.170 RESID 50 (A): H 8.350 8.350 8.139 0.211 RESID 51 (Y): N 119.264 119.264 119.150 0.114 RESID 51 (Y): HA 4.201 4.201 4.131 0.070 RESID 51 (Y): C 178.335 178.335 177.047 1.288 RESID 51 (Y): CA 61.087 61.087 61.451 -0.364 RESID 51 (Y): CB 37.840 37.840 38.570 -0.730 RESID 51 (Y): H 8.054 8.054 8.466 -0.412 RESID 52 (A): N 124.002 124.002 120.211 3.791 RESID 52 (A): HA 3.867 3.867 4.204 -0.337 RESID 52 (A): C 178.352 178.352 179.030 -0.678 RESID 52 (A): CA 55.070 55.070 54.149 0.921 RESID 52 (A): CB 16.835 16.835 18.687 -1.852 RESID 52 (A): H 8.611 8.611 7.712 0.899 RESID 53 (L): N 116.323 116.323 118.659 -2.336 RESID 53 (L): HA 4.284 4.284 4.320 -0.036 RESID 53 (L): C 177.452 177.452 176.539 0.913 RESID 53 (L): CA 55.862 55.862 54.786 1.076 RESID 53 (L): CB 41.275 41.275 40.233 1.042 RESID 53 (L): H 7.591 7.591 7.643 -0.052 RESID 54 (T): N 110.782 110.782 112.601 -1.819 RESID 54 (T): HA 4.392 4.392 4.412 -0.020 RESID 54 (T): CA 62.390 62.390 61.490 0.899 RESID 54 (T): H 7.947 7.947 7.971 -0.024 RESID 55 (V): N 123.763 123.763 122.492 1.271 RESID 55 (V): HA 3.882 3.882 4.277 -0.395 RESID 55 (V): CA 62.744 62.744 62.050 0.694 RESID 55 (V): CB 29.871 29.871 32.366 -2.495 RESID 55 (V): H 7.171 7.171 7.300 -0.129 RESID 56 (V): N 118.917 118.917 118.612 0.305 RESID 56 (V): HA 4.390 4.390 4.373 0.017 RESID 56 (V): CA 60.780 60.780 60.455 0.326 RESID 56 (V): CB 33.490 33.490 34.737 -1.247 RESID 56 (V): H 7.409 7.409 7.680 -0.271 RESID 57 (T): N 115.599 115.599 114.544 1.055 RESID 57 (T): HA 4.532 4.532 3.956 0.576 RESID 57 (T): CA 60.614 60.614 64.228 -3.614 RESID 57 (T): CB 68.892 68.892 68.355 0.537 RESID 57 (T): H 7.916 7.916 9.679 -1.763 RESID 58 (S): N 120.007 120.007 117.675 2.332 RESID 58 (S): HA 4.547 4.547 4.223 0.324 RESID 58 (S): CA 57.770 57.770 59.396 -1.626 RESID 58 (S): CB 63.162 63.162 62.889 0.273 RESID 58 (S): H 8.580 8.580 8.332 0.248 RESID 59 (D): N 122.731 122.731 120.821 1.910 RESID 59 (D): HA 4.690 4.690 4.733 -0.043 RESID 59 (D): CA 53.456 53.456 55.000 -1.544 RESID 59 (D): CB 40.748 40.748 40.215 0.533 RESID 59 (D): H 8.399 8.399 9.090 -0.691 RESID 60 (F): HA 4.168 4.168 4.637 -0.469 RESID 60 (F): CA 60.054 60.054 55.897 4.157 RESID 60 (F): CB 35.813 35.813 39.700 -3.887 RESID 63 (P): HA 4.596 4.596 4.475 0.121 RESID 63 (P): CA 62.948 62.948 63.018 -0.070 RESID 63 (P): CB 31.527 31.527 31.007 0.520 RESID 64 (G): N 110.688 110.688 112.750 -2.062 RESID 64 (G): CA 44.670 44.670 44.591 0.079 RESID 64 (G): H 8.725 8.725 8.469 0.256 RESID 65 (D): N 122.028 122.028 119.100 2.928 RESID 65 (D): HA 4.663 4.663 4.146 0.517 RESID 65 (D): CA 55.765 55.765 57.209 -1.444 RESID 65 (D): CB 40.462 40.462 39.469 0.993 RESID 65 (D): H 8.649 8.649 8.372 0.277 RESID 67 (D): N 120.095 120.095 118.889 1.206 RESID 67 (D): HA 4.581 4.581 4.525 0.056 RESID 67 (D): CA 56.553 56.553 56.596 -0.043 RESID 67 (D): CB 39.871 39.871 40.476 -0.605 RESID 67 (D): H 8.181 8.181 8.339 -0.158 RESID 68 (V): N 123.206 123.206 119.750 3.456 RESID 68 (V): HA 3.817 3.817 3.698 0.119 RESID 68 (V): CA 65.715 65.715 65.725 -0.010 RESID 68 (V): CB 31.425 31.425 31.986 -0.561 RESID 68 (V): H 8.014 8.014 7.439 0.575 RESID 69 (F): N 120.318 120.318 120.059 0.259 RESID 69 (F): HA 4.122 4.122 4.221 -0.099 RESID 69 (F): CA 61.742 61.742 62.064 -0.322 RESID 69 (F): CB 38.241 38.241 38.957 -0.716 RESID 69 (F): H 8.501 8.501 7.596 0.905 RESID 70 (R): N 117.820 117.820 119.570 -1.750 RESID 70 (R): HA 3.712 3.712 3.893 -0.181 RESID 70 (R): C 178.813 178.813 178.567 0.246 RESID 70 (R): CA 58.846 58.846 59.026 -0.180 RESID 70 (R): CB 29.782 29.782 29.447 0.335 RESID 70 (R): H 8.598 8.598 7.990 0.608 RESID 71 (K): N 121.726 121.726 119.834 1.892 RESID 71 (K): HA 4.223 4.223 4.075 0.148 RESID 71 (K): C 177.020 177.020 179.462 -2.442 RESID 71 (K): CA 58.490 58.490 59.158 -0.668 RESID 71 (K): CB 31.886 31.886 32.241 -0.355 RESID 71 (K): H 7.658 7.658 7.410 0.248 RESID 72 (L): N 119.355 119.355 121.139 -1.784 RESID 72 (L): HA 4.025 4.025 3.925 0.100 RESID 72 (L): C 177.378 177.378 178.729 -1.351 RESID 72 (L): CA 56.986 56.986 58.393 -1.407 RESID 72 (L): CB 41.846 41.846 42.023 -0.177 RESID 72 (L): H 8.173 8.173 8.068 0.105 RESID 73 (A): N 121.169 121.169 119.651 1.518 RESID 73 (A): HA 3.732 3.732 3.881 -0.149 RESID 73 (A): C 179.644 179.644 178.055 1.589 RESID 73 (A): CA 53.824 53.824 54.316 -0.492 RESID 73 (A): CB 16.536 16.536 18.378 -1.842 RESID 73 (A): H 9.151 9.151 8.152 0.999 RESID 74 (A): N 119.383 119.383 115.505 3.878 RESID 74 (A): HA 4.363 4.363 4.217 0.146 RESID 74 (A): C 179.752 179.752 177.557 2.195 RESID 74 (A): CA 53.524 53.524 52.732 0.792 RESID 74 (A): CB 17.644 17.644 18.628 -0.985 RESID 74 (A): H 7.379 7.379 7.407 -0.028 RESID 75 (D): N 120.226 120.226 119.816 0.410 RESID 75 (D): HA 4.495 4.495 4.743 -0.248 RESID 75 (D): C 177.704 177.704 177.485 0.219 RESID 75 (D): CA 55.987 55.987 55.347 0.640 RESID 75 (D): CB 38.944 38.944 43.410 -4.466 RESID 75 (D): H 8.474 8.474 7.867 0.607 RESID 76 (L): N 115.468 115.468 121.160 -5.692 RESID 76 (L): HA 4.392 4.392 4.269 0.123 RESID 76 (L): C 174.790 174.790 176.356 -1.566 RESID 76 (L): CA 52.624 52.624 53.524 -0.900 RESID 76 (L): CB 40.199 40.199 40.329 -0.130 RESID 76 (L): H 8.599 8.599 7.989 0.610 RESID 77 (E): N 124.833 124.833 120.976 3.857 RESID 77 (E): HA 4.340 4.340 3.986 0.354 RESID 77 (E): C 176.953 176.953 177.232 -0.279 RESID 77 (E): CA 58.311 58.311 58.315 -0.004 RESID 77 (E): CB 28.615 28.615 29.109 -0.494 RESID 77 (E): H 7.115 7.115 8.074 -0.959 RESID 78 (G): N 118.193 118.193 113.709 4.484 RESID 78 (G): C 173.075 173.075 174.752 -1.677 RESID 78 (G): CA 45.105 45.105 45.527 -0.422 RESID 78 (G): H 9.371 9.371 8.495 0.876 RESID 79 (K): N 120.237 120.237 119.456 0.781 RESID 79 (K): HA 4.631 4.631 4.399 0.232 RESID 79 (K): C 175.050 175.050 175.565 -0.515 RESID 79 (K): CA 55.225 55.225 56.469 -1.244 RESID 79 (K): CB 34.062 34.062 34.542 -0.480 RESID 79 (K): H 8.799 8.799 8.260 0.539 RESID 80 (A): N 121.135 121.135 124.732 -3.597 RESID 80 (A): HA 4.864 4.864 4.712 0.152 RESID 80 (A): C 174.051 174.051 175.061 -1.010 RESID 80 (A): CA 50.871 50.871 51.330 -0.459 RESID 80 (A): CB 21.127 21.127 21.156 -0.029 RESID 80 (A): H 8.126 8.126 7.854 0.272 RESID 81 (D): N 121.569 121.569 124.744 -3.175 RESID 81 (D): HA 4.868 4.868 4.655 0.213 RESID 81 (D): CA 50.969 50.969 52.950 -1.981 RESID 81 (D): CB 41.286 41.286 41.984 -0.698 RESID 81 (D): H 8.283 8.283 8.627 -0.344 RESID 82 (E): N 120.044 120.044 121.950 -1.906 RESID 82 (E): HA 4.166 4.166 4.168 -0.002 RESID 82 (E): C 177.350 177.350 178.542 -1.192 RESID 82 (E): CA 60.218 60.218 60.338 -0.120 RESID 82 (E): CB 28.625 28.625 29.941 -1.316 RESID 82 (E): H 8.891 8.891 8.845 0.046 RESID 83 (E): N 119.348 119.348 117.522 1.826 RESID 83 (E): HA 4.147 4.147 4.162 -0.015 RESID 83 (E): C 178.794 178.794 177.761 1.033 RESID 83 (E): CA 59.082 59.082 58.672 0.410 RESID 83 (E): CB 28.375 28.375 29.606 -1.231 RESID 83 (E): H 8.827 8.827 8.658 0.169 RESID 84 (T): N 119.678 119.678 113.097 6.581 RESID 84 (T): HA 4.131 4.131 4.451 -0.320 RESID 84 (T): C 176.165 176.165 175.590 0.575 RESID 84 (T): CA 66.422 66.422 63.634 2.788 RESID 84 (T): CB 65.645 65.645 70.000 -4.355 RESID 84 (T): H 8.552 8.552 8.020 0.532 RESID 85 (I): N 123.677 123.677 124.222 -0.545 RESID 85 (I): HA 3.819 3.819 3.679 0.140 RESID 85 (I): C 174.809 174.809 177.592 -2.783 RESID 85 (I): CA 65.583 65.583 66.537 -0.954 RESID 85 (I): CB 38.490 38.490 37.900 0.590 RESID 85 (I): H 8.571 8.571 8.644 -0.073 RESID 86 (R): N 119.556 119.556 118.973 0.583 RESID 86 (R): HA 4.171 4.171 4.062 0.109 RESID 86 (R): CA 59.619 59.619 59.218 0.402 RESID 86 (R): CB 28.858 28.858 29.602 -0.744 RESID 86 (R): H 9.093 9.093 8.247 0.846 RESID 87 (A): N 121.431 121.431 122.388 -0.957 RESID 87 (A): HA 4.288 4.288 4.045 0.243 RESID 87 (A): CA 54.155 54.155 55.214 -1.059 RESID 87 (A): CB 17.072 17.072 18.051 -0.979 RESID 87 (A): H 8.206 8.206 7.914 0.292 RESID 88 (K): N 122.850 122.850 118.708 4.142 RESID 88 (K): HA 3.982 3.982 3.769 0.213 RESID 88 (K): CA 55.873 55.873 59.420 -3.547 RESID 88 (K): CB 29.823 29.823 32.014 -2.191 RESID 88 (K): H 8.145 8.145 8.206 -0.061 RESID 89 (M): N 118.786 118.786 120.297 -1.511 RESID 89 (M): HA 3.810 3.810 3.978 -0.168 RESID 89 (M): CA 60.096 60.096 59.308 0.788 RESID 89 (M): CB 32.329 32.329 32.625 -0.296 RESID 89 (M): H 8.468 8.468 8.089 0.379 RESID 90 (V): N 120.770 120.770 119.411 1.359 RESID 90 (V): HA 3.827 3.827 3.466 0.361 RESID 90 (V): C 178.017 178.017 178.137 -0.120 RESID 90 (V): CA 65.625 65.625 67.074 -1.449 RESID 90 (V): CB 31.739 31.739 31.194 0.545 RESID 90 (V): H 7.504 7.504 8.127 -0.623 RESID 91 (E): N 124.409 124.409 118.955 5.454 RESID 91 (E): HA 3.788 3.788 3.953 -0.165 RESID 91 (E): C 177.612 177.612 179.331 -1.719 RESID 91 (E): CA 58.414 58.414 59.872 -1.458 RESID 91 (E): CB 31.444 31.444 29.629 1.815 RESID 91 (E): H 8.486 8.486 8.093 0.393 RESID 92 (L): N 114.680 114.680 118.680 -4.000 RESID 92 (L): HA 4.390 4.390 4.152 0.238 RESID 92 (L): C 177.928 177.928 179.509 -1.581 RESID 92 (L): CA 55.634 55.634 57.057 -1.423 RESID 92 (L): CB 40.341 40.341 41.498 -1.157 RESID 92 (L): H 8.823 8.823 8.137 0.686 RESID 93 (R): N 123.603 123.603 119.990 3.613 RESID 93 (R): HA 3.943 3.943 4.056 -0.113 RESID 93 (R): C 176.350 176.350 178.514 -2.164 RESID 93 (R): CA 59.581 59.581 58.519 1.062 RESID 93 (R): CB 28.903 28.903 29.201 -0.298 RESID 93 (R): H 7.690 7.690 7.836 -0.146 RESID 94 (A): N 122.480 122.480 121.646 0.834 RESID 94 (A): HA 4.261 4.261 4.422 -0.161 RESID 94 (A): C 179.805 179.805 179.637 0.168 RESID 94 (A): CA 54.529 54.529 55.066 -0.537 RESID 94 (A): CB 16.936 16.936 18.335 -1.399 RESID 94 (A): H 7.269 7.269 7.842 -0.573 RESID 95 (T): N 116.936 116.936 116.289 0.647 RESID 95 (T): HA 4.045 4.045 3.975 0.070 RESID 95 (T): C 175.007 175.007 176.058 -1.051 RESID 95 (T): CA 65.569 65.569 66.925 -1.356 RESID 95 (T): CB 68.334 68.334 68.783 -0.449 RESID 95 (T): H 8.282 8.282 8.383 -0.101 RESID 96 (A): N 124.095 124.095 121.691 2.404 RESID 96 (A): HA 3.862 3.862 4.121 -0.259 RESID 96 (A): C 178.184 178.184 178.711 -0.527 RESID 96 (A): CA 54.749 54.749 53.796 0.953 RESID 96 (A): CB 18.770 18.770 18.194 0.576 RESID 96 (A): H 8.681 8.681 7.694 0.987 RESID 97 (R): N 117.328 117.328 118.522 -1.194 RESID 97 (R): HA 3.786 3.786 4.067 -0.281 RESID 97 (R): C 176.770 176.770 178.894 -2.124 RESID 97 (R): CA 59.561 59.561 59.240 0.321 RESID 97 (R): CB 29.616 29.616 30.136 -0.520 RESID 97 (R): H 8.070 8.070 7.528 0.542 RESID 98 (E): N 118.245 118.245 120.737 -2.492 RESID 98 (E): HA 4.115 4.115 4.005 0.110 RESID 98 (E): C 178.865 178.865 178.727 0.138 RESID 98 (E): CA 58.489 58.489 59.280 -0.791 RESID 98 (E): CB 28.512 28.512 29.207 -0.695 RESID 98 (E): H 7.855 7.855 7.978 -0.123 RESID 99 (Q): N 119.735 119.735 118.108 1.627 RESID 99 (Q): HA 4.171 4.171 3.999 0.172 RESID 99 (Q): C 178.146 178.146 178.367 -0.221 RESID 99 (Q): CA 58.245 58.245 58.433 -0.188 RESID 99 (Q): CB 27.094 27.094 28.464 -1.370 RESID 99 (Q): H 8.312 8.312 8.001 0.311 RESID 100 (I): N 119.864 119.864 119.055 0.809 RESID 100 (I): HA 3.950 3.950 3.659 0.291 RESID 100 (I): C 178.315 178.315 178.672 -0.357 RESID 100 (I): CA 61.604 61.604 63.616 -2.012 RESID 100 (I): CB 35.496 35.496 36.770 -1.274 RESID 100 (I): H 8.445 8.445 7.359 1.086 RESID 101 (I): N 120.514 120.514 118.108 2.406 RESID 101 (I): HA 4.012 4.012 3.780 0.232 RESID 101 (I): C 177.006 177.006 178.083 -1.077 RESID 101 (I): CA 62.977 62.977 62.966 0.011 RESID 101 (I): CB 36.661 36.661 36.522 0.139 RESID 101 (I): H 8.329 8.329 7.818 0.511 RESID 102 (S): N 116.172 116.172 113.852 2.320 RESID 102 (S): HA 4.562 4.562 4.329 0.233 RESID 102 (S): C 173.845 173.845 175.031 -1.186 RESID 102 (S): CA 59.502 59.502 60.346 -0.844 RESID 102 (S): CB 63.012 63.012 63.301 -0.289 RESID 102 (S): H 7.882 7.882 7.728 0.154 RESID 103 (E): N 122.642 122.642 119.437 3.205 RESID 103 (E): HA 4.440 4.440 4.292 0.148 RESID 103 (E): C 175.095 175.095 176.718 -1.623 RESID 103 (E): CA 55.628 55.628 56.491 -0.863 RESID 103 (E): CB 29.813 29.813 30.469 -0.656 RESID 103 (E): H 7.735 7.735 7.693 0.042 N HA C CA CB H RESID 7 (R): 3.798 -0.322 -0.965 0.949 -2.175 -0.081 RESID 8 (E): 0.026 0.142 0.718 -1.974 -0.617 -0.162 RESID 9 (R): 7.709 -0.155 2.452 1.080 0.536 0.403 RESID 10 (A): 2.767 -0.226 1.053 -0.035 -3.288 -0.172 RESID 11 (H): 3.206 -0.418 -0.723 -0.566 -3.740 0.409 RESID 12 (E): 2.101 -0.368 -1.100 -0.373 -1.962 0.792 RESID 13 (A): 0.672 0.137 -1.126 -1.595 -0.641 -0.055 RESID 14 (K): 1.643 0.381 -1.225 -1.807 0.123 -0.228 RESID 15 (F): 0.811 0.031 -2.477 -1.593 0.030 0.638 RESID 16 (A): 0.082 0.320 -0.969 -1.711 -0.414 0.344 RESID 17 (H): 0.331 0.327 ----- -1.714 -0.501 -0.264 RESID 18 (D): 2.200 0.540 ----- -2.151 0.845 0.070 RESID 19 (A): 4.790 0.818 ----- -0.091 0.417 0.308 RESID 20 (E): -0.011 0.348 ----- -0.535 -0.546 0.633 RESID 21 (L): 3.703 -0.137 ----- -0.931 -0.973 -0.121 RESID 22 (N): 0.708 0.222 ----- 0.582 2.325 0.704 RESID 23 (F): 1.298 0.063 ----- 0.448 -0.543 1.180 RESID 24 (K): 1.637 0.051 0.130 0.915 0.239 0.680 RESID 25 (A): 2.497 -0.156 -0.958 -0.306 -0.812 0.279 RESID 26 (E): 2.161 -0.004 -0.593 -0.660 0.182 0.457 RESID 27 (A): 2.633 0.041 2.537 1.108 -1.453 0.267 RESID 28 (R): 2.213 -0.073 -1.460 -1.193 -4.163 0.391 RESID 29 (R): 1.657 -0.424 ----- -0.019 -1.422 0.229 RESID 30 (N): 2.301 -0.041 -1.535 -0.087 -1.952 0.227 RESID 31 (R): 1.214 0.164 -0.269 0.039 -0.613 0.163 RESID 32 (L): 1.075 0.146 1.092 -1.091 -0.328 0.127 RESID 33 (L): 4.731 0.069 -0.909 -0.618 0.462 1.855 RESID 34 (G): 1.533 ----- -1.620 0.005 ----- 0.355 RESID 35 (E): 1.324 -0.029 0.132 0.723 -0.734 0.653 RESID 36 (W): 2.810 0.350 -0.622 -1.273 -2.636 0.900 RESID 37 (A): 2.796 0.285 -1.464 -0.622 1.482 1.227 RESID 38 (A): -0.131 -0.008 -0.681 -0.325 -0.402 0.830 RESID 39 (G): -0.566 ----- 1.829 0.212 ----- 0.008 RESID 40 (L): 5.859 -0.060 0.895 1.387 -0.998 0.382 RESID 41 (L): 2.248 0.020 -1.046 -1.526 -0.603 0.253 RESID 42 (G): 2.910 ----- -1.019 -0.240 ----- 0.390 RESID 43 (K): -0.596 0.215 -0.388 -0.446 0.156 0.086 RESID 44 (T): 5.879 0.283 -0.428 -1.327 -0.461 1.099 RESID 45 (G): -0.720 ----- 1.057 -1.077 ----- 0.255 RESID 46 (D): 6.602 -0.332 0.033 1.595 -2.355 1.011 RESID 47 (D): -1.159 0.261 ----- -2.069 -0.614 0.283 RESID 48 (A): 2.461 -0.125 ----- -1.218 -2.192 -0.525 RESID 49 (R): 1.286 0.070 ----- -0.557 -0.581 0.409 RESID 50 (A): -0.752 0.104 ----- -0.596 -1.170 0.211 RESID 51 (Y): 0.114 0.070 1.288 -0.364 -0.730 -0.412 RESID 52 (A): 3.791 -0.337 -0.678 0.921 -1.852 0.899 RESID 53 (L): -2.336 -0.036 0.913 1.076 1.042 -0.052 RESID 54 (T): -1.819 -0.020 ----- 0.899 ----- -0.024 RESID 55 (V): 1.271 -0.395 ----- 0.694 -2.495 -0.129 RESID 56 (V): 0.305 0.017 ----- 0.326 -1.247 -0.271 RESID 57 (T): 1.055 0.576 ----- -3.614 0.537 -1.763 RESID 58 (S): 2.332 0.324 ----- -1.626 0.273 0.248 RESID 59 (D): 1.910 -0.043 ----- -1.544 0.533 -0.691 RESID 60 (F): ----- -0.469 ----- 4.157 -3.887 ----- RESID 63 (P): ----- 0.121 ----- -0.070 0.520 ----- RESID 64 (G): -2.062 ----- ----- 0.079 ----- 0.256 RESID 65 (D): 2.928 0.517 ----- -1.444 0.993 0.277 RESID 67 (D): 1.206 0.056 ----- -0.043 -0.605 -0.158 RESID 68 (V): 3.456 0.119 ----- -0.010 -0.561 0.575 RESID 69 (F): 0.259 -0.099 ----- -0.322 -0.716 0.905 RESID 70 (R): -1.750 -0.181 0.246 -0.180 0.335 0.608 RESID 71 (K): 1.892 0.148 -2.442 -0.668 -0.355 0.248 RESID 72 (L): -1.784 0.100 -1.351 -1.407 -0.177 0.105 RESID 73 (A): 1.518 -0.149 1.589 -0.492 -1.842 0.999 RESID 74 (A): 3.878 0.146 2.195 0.792 -0.985 -0.028 RESID 75 (D): 0.410 -0.248 0.219 0.640 -4.466 0.607 RESID 76 (L): -5.692 0.123 -1.566 -0.900 -0.130 0.610 RESID 77 (E): 3.857 0.354 -0.279 -0.004 -0.494 -0.959 RESID 78 (G): 4.484 ----- -1.677 -0.422 ----- 0.876 RESID 79 (K): 0.781 0.232 -0.515 -1.244 -0.480 0.539 RESID 80 (A): -3.597 0.152 -1.010 -0.459 -0.029 0.272 RESID 81 (D): -3.175 0.213 ----- -1.981 -0.698 -0.344 RESID 82 (E): -1.906 -0.002 -1.192 -0.120 -1.316 0.046 RESID 83 (E): 1.826 -0.015 1.033 0.410 -1.231 0.169 RESID 84 (T): 6.581 -0.320 0.575 2.788 -4.355 0.532 RESID 85 (I): -0.545 0.140 -2.783 -0.954 0.590 -0.073 RESID 86 (R): 0.583 0.109 ----- 0.402 -0.744 0.846 RESID 87 (A): -0.957 0.243 ----- -1.059 -0.979 0.292 RESID 88 (K): 4.142 0.213 ----- -3.547 -2.191 -0.061 RESID 89 (M): -1.511 -0.168 ----- 0.788 -0.296 0.379 RESID 90 (V): 1.359 0.361 -0.120 -1.449 0.545 -0.623 RESID 91 (E): 5.454 -0.165 -1.719 -1.458 1.815 0.393 RESID 92 (L): -4.000 0.238 -1.581 -1.423 -1.157 0.686 RESID 93 (R): 3.613 -0.113 -2.164 1.062 -0.298 -0.146 RESID 94 (A): 0.834 -0.161 0.168 -0.537 -1.399 -0.573 RESID 95 (T): 0.647 0.070 -1.051 -1.356 -0.449 -0.101 RESID 96 (A): 2.404 -0.259 -0.527 0.953 0.576 0.987 RESID 97 (R): -1.194 -0.281 -2.124 0.321 -0.520 0.542 RESID 98 (E): -2.492 0.110 0.138 -0.791 -0.695 -0.123 RESID 99 (Q): 1.627 0.172 -0.221 -0.188 -1.370 0.311 RESID 100 (I): 0.809 0.291 -0.357 -2.012 -1.274 1.086 RESID 101 (I): 2.406 0.232 -1.077 0.011 0.139 0.511 RESID 102 (S): 2.320 0.233 -1.186 -0.844 -0.289 0.154 RESID 103 (E): 3.205 0.148 -1.623 -0.863 -0.656 0.042 DATA CS_STAT_INFO N RMS: 2.780 ppm Count: 93 Average Difference: -1.410 +/- 2.408 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 89 Average Difference: -0.053 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 1.279 ppm Count: 64 Average Difference: 0.446 +/- 1.208 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 95 Average Difference: 0.401 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 1.502 ppm Count: 88 Average Difference: 0.771 +/- 1.296 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 93 Average Difference: -0.269 +/- 0.518 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 125.240 -2.692 RESID 4 (F): HA 4.683 4.683 3.974 0.709 RESID 4 (F): CA 57.607 57.607 60.656 -3.049 RESID 4 (F): CB 38.895 38.895 38.344 0.551 RESID 4 (F): H 8.328 8.328 8.923 -0.595 RESID 7 (R): N 121.962 121.962 119.331 2.631 RESID 7 (R): HA 4.256 4.256 4.459 -0.203 RESID 7 (R): C 176.683 176.683 176.410 0.273 RESID 7 (R): CA 57.087 57.087 57.209 -0.122 RESID 7 (R): CB 29.362 29.362 30.270 -0.908 RESID 7 (R): H 8.321 8.321 8.749 -0.428 RESID 8 (E): N 121.095 121.095 119.806 1.289 RESID 8 (E): HA 4.251 4.251 4.345 -0.094 RESID 8 (E): C 176.964 176.964 176.790 0.174 RESID 8 (E): CA 56.933 56.933 58.096 -1.163 RESID 8 (E): CB 28.855 28.855 30.670 -1.815 RESID 8 (E): H 8.388 8.388 8.181 0.207 RESID 9 (R): N 121.310 121.310 117.075 4.235 RESID 9 (R): HA 4.340 4.340 4.526 -0.186 RESID 9 (R): C 176.563 176.563 175.952 0.611 RESID 9 (R): CA 56.413 56.413 54.860 1.553 RESID 9 (R): CB 29.669 29.669 28.613 1.056 RESID 9 (R): H 8.268 8.268 8.649 -0.381 RESID 10 (A): N 124.224 124.224 119.194 5.030 RESID 10 (A): HA 4.318 4.318 4.375 -0.057 RESID 10 (A): C 178.129 178.129 177.247 0.882 RESID 10 (A): CA 52.947 52.947 52.953 -0.006 RESID 10 (A): CB 17.756 17.756 20.286 -2.530 RESID 10 (A): H 8.222 8.222 7.808 0.414 RESID 11 (H): N 118.081 118.081 114.891 3.190 RESID 11 (H): HA 4.699 4.699 5.028 -0.329 RESID 11 (H): C 175.013 175.013 175.154 -0.141 RESID 11 (H): CA 56.255 56.255 56.251 0.004 RESID 11 (H): CB 28.767 28.767 32.766 -3.999 RESID 11 (H): H 8.486 8.486 8.016 0.470 RESID 12 (E): N 121.492 121.492 120.036 1.456 RESID 12 (E): HA 4.278 4.278 4.552 -0.274 RESID 12 (E): C 176.808 176.808 177.252 -0.444 RESID 12 (E): CA 57.621 57.621 57.120 0.501 RESID 12 (E): CB 28.853 28.853 31.939 -3.087 RESID 12 (E): H 8.370 8.370 7.827 0.543 RESID 13 (A): N 123.583 123.583 123.304 0.279 RESID 13 (A): HA 4.304 4.304 4.158 0.146 RESID 13 (A): C 178.197 178.197 179.123 -0.926 RESID 13 (A): CA 54.051 54.051 54.979 -0.928 RESID 13 (A): CB 17.788 17.788 18.684 -0.896 RESID 13 (A): H 8.426 8.426 8.450 -0.024 RESID 14 (K): N 119.772 119.772 119.708 0.064 RESID 14 (K): HA 4.218 4.218 3.880 0.338 RESID 14 (K): C 176.757 176.757 178.334 -1.577 RESID 14 (K): CA 57.110 57.110 59.215 -2.105 RESID 14 (K): CB 31.743 31.743 32.067 -0.324 RESID 14 (K): H 8.073 8.073 8.479 -0.406 RESID 15 (F): N 118.073 118.073 114.891 3.182 RESID 15 (F): HA 4.444 4.444 4.450 -0.006 RESID 15 (F): C 175.635 175.635 177.482 -1.847 RESID 15 (F): CA 59.001 59.001 60.439 -1.438 RESID 15 (F): CB 38.491 38.491 38.318 0.173 RESID 15 (F): H 7.926 7.926 7.766 0.160 RESID 16 (A): N 122.453 122.453 120.431 2.022 RESID 16 (A): HA 4.306 4.306 3.923 0.383 RESID 16 (A): C 177.641 177.641 179.064 -1.423 RESID 16 (A): CA 53.052 53.052 54.146 -1.094 RESID 16 (A): CB 18.021 18.021 18.533 -0.512 RESID 16 (A): H 8.137 8.137 7.983 0.154 RESID 17 (H): N 115.587 115.587 117.596 -2.009 RESID 17 (H): HA 4.825 4.825 4.389 0.436 RESID 17 (H): CA 55.095 55.095 58.602 -3.507 RESID 17 (H): CB 28.958 28.958 30.643 -1.685 RESID 17 (H): H 8.051 8.051 7.898 0.153 RESID 18 (D): N 121.432 121.432 114.410 7.022 RESID 18 (D): HA 4.790 4.790 4.709 0.081 RESID 18 (D): CA 53.582 53.582 53.901 -0.319 RESID 18 (D): CB 40.787 40.787 42.341 -1.554 RESID 18 (D): H 7.913 7.913 7.735 0.178 RESID 19 (A): N 126.983 126.983 122.031 4.952 RESID 19 (A): HA 4.296 4.296 3.849 0.447 RESID 19 (A): CA 54.047 54.047 54.591 -0.544 RESID 19 (A): CB 17.859 17.859 17.429 0.430 RESID 19 (A): H 8.599 8.599 8.690 -0.091 RESID 20 (E): N 119.997 119.997 118.824 1.173 RESID 20 (E): HA 4.329 4.329 4.259 0.070 RESID 20 (E): CA 58.378 58.378 59.140 -0.762 RESID 20 (E): CB 28.877 28.877 29.616 -0.739 RESID 20 (E): H 8.377 8.377 8.330 0.047 RESID 21 (L): N 122.484 122.484 118.978 3.506 RESID 21 (L): HA 4.163 4.163 4.300 -0.137 RESID 21 (L): CA 57.125 57.125 57.889 -0.764 RESID 21 (L): CB 41.030 41.030 41.776 -0.746 RESID 21 (L): H 8.117 8.117 7.613 0.504 RESID 22 (N): N 117.879 117.879 118.235 -0.356 RESID 22 (N): HA 4.692 4.692 4.350 0.342 RESID 22 (N): CA 56.338 56.338 56.123 0.215 RESID 22 (N): CB 40.138 40.138 37.342 2.796 RESID 22 (N): H 8.507 8.507 8.023 0.484 RESID 23 (F): N 121.096 121.096 119.328 1.768 RESID 23 (F): HA 4.463 4.463 4.129 0.334 RESID 23 (F): CA 60.239 60.239 61.591 -1.352 RESID 23 (F): CB 38.032 38.032 38.814 -0.782 RESID 23 (F): H 8.465 8.465 8.143 0.322 RESID 24 (K): N 120.580 120.580 118.756 1.824 RESID 24 (K): HA 4.171 4.171 4.059 0.112 RESID 24 (K): C 179.309 179.309 178.696 0.613 RESID 24 (K): CA 59.041 59.041 58.745 0.296 RESID 24 (K): CB 32.387 32.387 32.564 -0.177 RESID 24 (K): H 8.427 8.427 7.658 0.769 RESID 25 (A): N 123.682 123.682 122.612 1.070 RESID 25 (A): HA 4.121 4.121 3.997 0.124 RESID 25 (A): C 178.243 178.243 179.690 -1.447 RESID 25 (A): CA 54.465 54.465 55.261 -0.796 RESID 25 (A): CB 17.699 17.699 18.331 -0.632 RESID 25 (A): H 8.768 8.768 8.510 0.258 RESID 26 (E): N 122.051 122.051 116.713 5.338 RESID 26 (E): HA 4.021 4.021 4.107 -0.086 RESID 26 (E): C 177.265 177.265 178.277 -1.012 RESID 26 (E): CA 58.461 58.461 58.310 0.151 RESID 26 (E): CB 28.762 28.762 29.220 -0.458 RESID 26 (E): H 8.532 8.532 8.181 0.351 RESID 27 (A): N 122.124 122.124 119.334 2.790 RESID 27 (A): HA 4.325 4.325 4.334 -0.009 RESID 27 (A): C 180.552 180.552 178.483 2.069 RESID 27 (A): CA 54.169 54.169 53.203 0.966 RESID 27 (A): CB 17.109 17.109 18.805 -1.696 RESID 27 (A): H 8.048 8.048 7.301 0.747 RESID 28 (R): N 120.501 120.501 117.893 2.608 RESID 28 (R): HA 4.412 4.412 4.584 -0.172 RESID 28 (R): C 176.309 176.309 178.247 -1.938 RESID 28 (R): CA 55.969 55.969 57.117 -1.148 RESID 28 (R): CB 26.915 26.915 31.217 -4.302 RESID 28 (R): H 8.046 8.046 7.973 0.073 RESID 29 (R): N 122.842 122.842 119.419 3.423 RESID 29 (R): HA 3.698 3.698 4.012 -0.314 RESID 29 (R): CA 59.416 59.416 60.012 -0.596 RESID 29 (R): CB 28.148 28.148 29.725 -1.577 RESID 29 (R): H 8.908 8.908 8.393 0.515 RESID 30 (N): N 120.150 120.150 117.499 2.651 RESID 30 (N): HA 4.634 4.634 4.350 0.284 RESID 30 (N): C 175.888 175.888 177.146 -1.258 RESID 30 (N): CA 55.407 55.407 56.565 -1.158 RESID 30 (N): CB 35.935 35.935 37.939 -2.004 RESID 30 (N): H 8.402 8.402 8.097 0.305 RESID 31 (R): N 123.400 123.400 120.040 3.360 RESID 31 (R): HA 4.282 4.282 4.063 0.219 RESID 31 (R): C 177.804 177.804 178.423 -0.619 RESID 31 (R): CA 58.950 58.950 59.490 -0.541 RESID 31 (R): CB 29.121 29.121 30.038 -0.917 RESID 31 (R): H 7.996 7.996 8.530 -0.534 RESID 32 (L): N 119.872 119.872 118.861 1.011 RESID 32 (L): HA 4.291 4.291 4.117 0.174 RESID 32 (L): C 180.602 180.602 179.727 0.875 RESID 32 (L): CA 57.246 57.246 57.665 -0.419 RESID 32 (L): CB 41.170 41.170 41.738 -0.568 RESID 32 (L): H 8.742 8.742 7.694 1.048 RESID 33 (L): N 124.468 124.468 119.699 4.769 RESID 33 (L): HA 4.301 4.301 4.299 0.002 RESID 33 (L): C 177.992 177.992 179.143 -1.151 RESID 33 (L): CA 57.015 57.015 57.419 -0.404 RESID 33 (L): CB 42.239 42.239 41.820 0.419 RESID 33 (L): H 9.249 9.249 7.634 1.615 RESID 34 (G): N 109.045 109.045 107.982 1.063 RESID 34 (G): C 174.530 174.530 175.933 -1.403 RESID 34 (G): CA 47.447 47.447 47.612 -0.166 RESID 34 (G): H 8.873 8.873 8.971 -0.098 RESID 35 (E): N 123.414 123.414 122.367 1.047 RESID 35 (E): HA 4.177 4.177 4.209 -0.032 RESID 35 (E): C 178.866 178.866 178.906 -0.040 RESID 35 (E): CA 59.031 59.031 58.325 0.706 RESID 35 (E): CB 28.963 28.963 29.665 -0.702 RESID 35 (E): H 8.920 8.920 8.318 0.602 RESID 36 (W): N 124.774 124.774 121.904 2.870 RESID 36 (W): HA 4.583 4.583 4.311 0.272 RESID 36 (W): C 177.618 177.618 177.904 -0.286 RESID 36 (W): CA 59.618 59.618 60.777 -1.159 RESID 36 (W): CB 26.594 26.594 29.472 -2.878 RESID 36 (W): H 8.510 8.510 7.664 0.846 RESID 37 (A): N 123.777 123.777 121.343 2.434 RESID 37 (A): HA 3.377 3.377 3.139 0.238 RESID 37 (A): C 177.427 177.427 178.983 -1.556 RESID 37 (A): CA 53.849 53.849 54.548 -0.699 RESID 37 (A): CB 19.046 19.046 17.597 1.449 RESID 37 (A): H 9.122 9.122 8.427 0.695 RESID 38 (A): N 119.259 119.259 120.418 -1.159 RESID 38 (A): HA 3.494 3.494 3.453 0.041 RESID 38 (A): C 178.670 178.670 179.274 -0.604 RESID 38 (A): CA 54.443 54.443 54.950 -0.507 RESID 38 (A): CB 17.689 17.689 18.114 -0.425 RESID 38 (A): H 8.772 8.772 8.193 0.579 RESID 39 (G): N 104.027 104.027 104.921 -0.894 RESID 39 (G): C 177.232 177.232 176.244 0.988 RESID 39 (G): CA 46.422 46.422 46.532 -0.110 RESID 39 (G): H 7.733 7.733 7.911 -0.178 RESID 40 (L): N 125.448 125.448 122.084 3.364 RESID 40 (L): HA 4.085 4.085 3.955 0.130 RESID 40 (L): C 178.203 178.203 178.165 0.038 RESID 40 (L): CA 56.718 56.718 56.551 0.167 RESID 40 (L): CB 41.339 41.339 41.770 -0.431 RESID 40 (L): H 7.492 7.492 7.197 0.295 RESID 41 (L): N 117.234 117.234 116.420 0.814 RESID 41 (L): HA 4.107 4.107 3.866 0.241 RESID 41 (L): C 176.119 176.119 177.441 -1.322 RESID 41 (L): CA 53.882 53.882 57.031 -3.149 RESID 41 (L): CB 41.653 41.653 42.217 -0.564 RESID 41 (L): H 7.676 7.676 7.886 -0.210 RESID 42 (G): N 109.595 109.595 104.277 5.318 RESID 42 (G): C 173.775 173.775 174.129 -0.354 RESID 42 (G): CA 45.248 45.248 44.538 0.710 RESID 42 (G): H 7.869 7.869 7.891 -0.022 RESID 43 (K): N 119.965 119.965 119.973 -0.008 RESID 43 (K): HA 4.712 4.712 4.804 -0.092 RESID 43 (K): C 175.246 175.246 175.163 0.083 RESID 43 (K): CA 54.770 54.770 54.296 0.474 RESID 43 (K): CB 33.771 33.771 35.242 -1.471 RESID 43 (K): H 8.079 8.079 8.258 -0.179 RESID 44 (T): N 114.199 114.199 109.210 4.989 RESID 44 (T): HA 4.749 4.749 4.467 0.282 RESID 44 (T): C 174.392 174.392 174.668 -0.276 RESID 44 (T): CA 58.992 58.992 60.596 -1.604 RESID 44 (T): CB 71.762 71.762 71.683 0.079 RESID 44 (T): H 8.934 8.934 8.005 0.929 RESID 45 (G): N 109.657 109.657 109.564 0.093 RESID 45 (G): C 175.330 175.330 174.269 1.061 RESID 45 (G): CA 46.145 46.145 47.104 -0.959 RESID 45 (G): H 8.862 8.862 8.526 0.336 RESID 46 (D): N 128.403 128.403 123.605 4.798 RESID 46 (D): HA 4.533 4.533 4.969 -0.436 RESID 46 (D): C 177.343 177.343 177.146 0.197 RESID 46 (D): CA 56.485 56.485 53.887 2.598 RESID 46 (D): CB 39.878 39.878 42.037 -2.159 RESID 46 (D): H 9.283 9.283 8.243 1.040 RESID 47 (D): N 121.367 121.367 122.024 -0.657 RESID 47 (D): HA 4.636 4.636 4.418 0.218 RESID 47 (D): CA 56.140 56.140 57.571 -1.431 RESID 47 (D): CB 39.976 39.976 40.938 -0.962 RESID 47 (D): H 8.488 8.488 8.232 0.256 RESID 48 (A): N 123.210 123.210 121.385 1.825 RESID 48 (A): HA 3.917 3.917 3.959 -0.042 RESID 48 (A): CA 54.047 54.047 55.195 -1.148 RESID 48 (A): CB 16.642 16.642 18.669 -2.027 RESID 48 (A): H 7.235 7.235 7.836 -0.601 RESID 49 (R): N 120.088 120.088 118.708 1.380 RESID 49 (R): HA 4.108 4.108 3.968 0.140 RESID 49 (R): CA 58.700 58.700 59.365 -0.665 RESID 49 (R): CB 29.565 29.565 30.057 -0.492 RESID 49 (R): H 7.777 7.777 8.121 -0.344 RESID 50 (A): N 120.988 120.988 121.831 -0.843 RESID 50 (A): HA 4.191 4.191 4.029 0.162 RESID 50 (A): CA 54.083 54.083 54.906 -0.823 RESID 50 (A): CB 17.279 17.279 18.441 -1.162 RESID 50 (A): H 8.350 8.350 8.213 0.137 RESID 51 (Y): N 119.264 119.264 118.217 1.047 RESID 51 (Y): HA 4.201 4.201 4.105 0.096 RESID 51 (Y): C 178.335 178.335 177.776 0.559 RESID 51 (Y): CA 61.087 61.087 61.194 -0.107 RESID 51 (Y): CB 37.840 37.840 38.576 -0.736 RESID 51 (Y): H 8.054 8.054 7.819 0.235 RESID 52 (A): N 124.002 124.002 122.047 1.955 RESID 52 (A): HA 3.867 3.867 4.084 -0.217 RESID 52 (A): C 178.352 178.352 179.353 -1.001 RESID 52 (A): CA 55.070 55.070 54.813 0.257 RESID 52 (A): CB 16.835 16.835 18.436 -1.601 RESID 52 (A): H 8.611 8.611 7.913 0.698 RESID 53 (L): N 116.323 116.323 116.339 -0.016 RESID 53 (L): HA 4.284 4.284 4.074 0.210 RESID 53 (L): C 177.452 177.452 178.515 -1.063 RESID 53 (L): CA 55.862 55.862 56.913 -1.051 RESID 53 (L): CB 41.275 41.275 41.428 -0.153 RESID 53 (L): H 7.591 7.591 7.808 -0.217 RESID 54 (T): N 110.782 110.782 114.183 -3.401 RESID 54 (T): HA 4.392 4.392 4.260 0.132 RESID 54 (T): CA 62.390 62.390 64.366 -1.976 RESID 54 (T): H 7.947 7.947 7.485 0.462 RESID 55 (V): N 123.763 123.763 120.092 3.671 RESID 55 (V): HA 3.882 3.882 4.024 -0.142 RESID 55 (V): CA 62.744 62.744 63.661 -0.917 RESID 55 (V): CB 29.871 29.871 32.080 -2.209 RESID 55 (V): H 7.171 7.171 7.525 -0.354 RESID 56 (V): N 118.917 118.917 120.996 -2.079 RESID 56 (V): HA 4.390 4.390 3.955 0.435 RESID 56 (V): CA 60.780 60.780 63.634 -2.854 RESID 56 (V): CB 33.490 33.490 28.559 4.931 RESID 56 (V): H 7.409 7.409 7.914 -0.505 RESID 57 (T): N 115.599 115.599 116.492 -0.893 RESID 57 (T): HA 4.532 4.532 4.639 -0.107 RESID 57 (T): CA 60.614 60.614 62.560 -1.946 RESID 57 (T): CB 68.892 68.892 69.624 -0.732 RESID 57 (T): H 7.916 7.916 8.735 -0.819 RESID 58 (S): N 120.007 120.007 120.135 -0.128 RESID 58 (S): HA 4.547 4.547 4.447 0.100 RESID 58 (S): CA 57.770 57.770 60.761 -2.991 RESID 58 (S): CB 63.162 63.162 62.460 0.702 RESID 58 (S): H 8.580 8.580 8.062 0.518 RESID 59 (D): N 122.731 122.731 122.805 -0.074 RESID 59 (D): HA 4.690 4.690 4.781 -0.091 RESID 59 (D): CA 53.456 53.456 55.375 -1.919 RESID 59 (D): CB 40.748 40.748 42.676 -1.928 RESID 59 (D): H 8.399 8.399 8.242 0.157 RESID 60 (F): HA 4.168 4.168 4.936 -0.768 RESID 60 (F): CA 60.054 60.054 57.241 2.813 RESID 60 (F): CB 35.813 35.813 40.243 -4.430 RESID 63 (P): HA 4.596 4.596 4.409 0.187 RESID 63 (P): CA 62.948 62.948 63.594 -0.646 RESID 63 (P): CB 31.527 31.527 30.446 1.081 RESID 64 (G): N 110.688 110.688 115.316 -4.628 RESID 64 (G): CA 44.670 44.670 45.250 -0.580 RESID 64 (G): H 8.725 8.725 8.287 0.438 RESID 65 (D): N 122.028 122.028 121.059 0.969 RESID 65 (D): HA 4.663 4.663 4.270 0.393 RESID 65 (D): CA 55.765 55.765 56.075 -0.310 RESID 65 (D): CB 40.462 40.462 39.823 0.639 RESID 65 (D): H 8.649 8.649 8.323 0.326 RESID 67 (D): N 120.095 120.095 118.290 1.805 RESID 67 (D): HA 4.581 4.581 4.517 0.064 RESID 67 (D): CA 56.553 56.553 56.979 -0.426 RESID 67 (D): CB 39.871 39.871 41.186 -1.315 RESID 67 (D): H 8.181 8.181 8.490 -0.309 RESID 68 (V): N 123.206 123.206 119.506 3.700 RESID 68 (V): HA 3.817 3.817 3.672 0.145 RESID 68 (V): CA 65.715 65.715 65.185 0.530 RESID 68 (V): CB 31.425 31.425 31.552 -0.127 RESID 68 (V): H 8.014 8.014 7.556 0.458 RESID 69 (F): N 120.318 120.318 120.665 -0.347 RESID 69 (F): HA 4.122 4.122 4.221 -0.099 RESID 69 (F): CA 61.742 61.742 61.329 0.413 RESID 69 (F): CB 38.241 38.241 39.090 -0.849 RESID 69 (F): H 8.501 8.501 7.509 0.992 RESID 70 (R): N 117.820 117.820 119.749 -1.929 RESID 70 (R): HA 3.712 3.712 3.670 0.042 RESID 70 (R): C 178.813 178.813 178.617 0.196 RESID 70 (R): CA 58.846 58.846 58.774 0.072 RESID 70 (R): CB 29.782 29.782 29.616 0.166 RESID 70 (R): H 8.598 8.598 7.975 0.623 RESID 71 (K): N 121.726 121.726 118.418 3.308 RESID 71 (K): HA 4.223 4.223 3.984 0.239 RESID 71 (K): C 177.020 177.020 178.307 -1.287 RESID 71 (K): CA 58.490 58.490 59.493 -1.003 RESID 71 (K): CB 31.886 31.886 32.189 -0.303 RESID 71 (K): H 7.658 7.658 8.152 -0.494 RESID 72 (L): N 119.355 119.355 118.297 1.058 RESID 72 (L): HA 4.025 4.025 4.197 -0.172 RESID 72 (L): C 177.378 177.378 178.574 -1.196 RESID 72 (L): CA 56.986 56.986 57.351 -0.365 RESID 72 (L): CB 41.846 41.846 42.108 -0.261 RESID 72 (L): H 8.173 8.173 7.629 0.544 RESID 73 (A): N 121.169 121.169 121.355 -0.186 RESID 73 (A): HA 3.732 3.732 3.976 -0.244 RESID 73 (A): C 179.644 179.644 178.217 1.427 RESID 73 (A): CA 53.824 53.824 54.277 -0.453 RESID 73 (A): CB 16.536 16.536 18.316 -1.780 RESID 73 (A): H 9.151 9.151 8.088 1.063 RESID 74 (A): N 119.383 119.383 115.609 3.774 RESID 74 (A): HA 4.363 4.363 4.223 0.140 RESID 74 (A): C 179.752 179.752 177.077 2.675 RESID 74 (A): CA 53.524 53.524 52.586 0.938 RESID 74 (A): CB 17.644 17.644 18.373 -0.729 RESID 74 (A): H 7.379 7.379 7.500 -0.121 RESID 75 (D): N 120.226 120.226 119.210 1.016 RESID 75 (D): HA 4.495 4.495 4.774 -0.279 RESID 75 (D): C 177.704 177.704 177.535 0.169 RESID 75 (D): CA 55.987 55.987 55.318 0.669 RESID 75 (D): CB 38.944 38.944 43.044 -4.100 RESID 75 (D): H 8.474 8.474 7.662 0.812 RESID 76 (L): N 115.468 115.468 120.949 -5.481 RESID 76 (L): HA 4.392 4.392 4.382 0.010 RESID 76 (L): C 174.790 174.790 175.903 -1.113 RESID 76 (L): CA 52.624 52.624 53.366 -0.742 RESID 76 (L): CB 40.199 40.199 39.439 0.760 RESID 76 (L): H 8.599 8.599 8.048 0.551 RESID 77 (E): N 124.833 124.833 121.493 3.340 RESID 77 (E): HA 4.340 4.340 4.025 0.315 RESID 77 (E): C 176.953 176.953 177.592 -0.639 RESID 77 (E): CA 58.311 58.311 57.577 0.734 RESID 77 (E): CB 28.615 28.615 28.777 -0.162 RESID 77 (E): H 7.115 7.115 7.288 -0.173 RESID 78 (G): N 118.193 118.193 114.795 3.398 RESID 78 (G): C 173.075 173.075 174.743 -1.668 RESID 78 (G): CA 45.105 45.105 45.300 -0.195 RESID 78 (G): H 9.371 9.371 8.588 0.783 RESID 79 (K): N 120.237 120.237 118.327 1.910 RESID 79 (K): HA 4.631 4.631 4.455 0.176 RESID 79 (K): C 175.050 175.050 175.317 -0.267 RESID 79 (K): CA 55.225 55.225 56.000 -0.775 RESID 79 (K): CB 34.062 34.062 35.373 -1.311 RESID 79 (K): H 8.799 8.799 8.286 0.513 RESID 80 (A): N 121.135 121.135 122.158 -1.023 RESID 80 (A): HA 4.864 4.864 4.568 0.296 RESID 80 (A): C 174.051 174.051 174.869 -0.818 RESID 80 (A): CA 50.871 50.871 51.628 -0.757 RESID 80 (A): CB 21.127 21.127 21.815 -0.688 RESID 80 (A): H 8.126 8.126 7.812 0.314 RESID 81 (D): N 121.569 121.569 123.838 -2.269 RESID 81 (D): HA 4.868 4.868 4.827 0.041 RESID 81 (D): CA 50.969 50.969 53.173 -2.204 RESID 81 (D): CB 41.286 41.286 42.466 -1.180 RESID 81 (D): H 8.283 8.283 8.320 -0.037 RESID 82 (E): N 120.044 120.044 121.791 -1.747 RESID 82 (E): HA 4.166 4.166 4.294 -0.128 RESID 82 (E): C 177.350 177.350 178.705 -1.355 RESID 82 (E): CA 60.218 60.218 60.801 -0.583 RESID 82 (E): CB 28.625 28.625 29.746 -1.121 RESID 82 (E): H 8.891 8.891 8.885 0.006 RESID 83 (E): N 119.348 119.348 116.770 2.578 RESID 83 (E): HA 4.147 4.147 4.146 0.001 RESID 83 (E): C 178.794 178.794 177.395 1.399 RESID 83 (E): CA 59.082 59.082 58.713 0.369 RESID 83 (E): CB 28.375 28.375 29.528 -1.153 RESID 83 (E): H 8.827 8.827 8.949 -0.122 RESID 84 (T): N 119.678 119.678 113.469 6.209 RESID 84 (T): HA 4.131 4.131 4.444 -0.313 RESID 84 (T): C 176.165 176.165 176.026 0.139 RESID 84 (T): CA 66.422 66.422 64.902 1.520 RESID 84 (T): CB 65.645 65.645 70.357 -4.712 RESID 84 (T): H 8.552 8.552 7.816 0.736 RESID 85 (I): N 123.677 123.677 123.646 0.031 RESID 85 (I): HA 3.819 3.819 3.703 0.116 RESID 85 (I): C 174.809 174.809 177.675 -2.866 RESID 85 (I): CA 65.583 65.583 66.635 -1.052 RESID 85 (I): CB 38.490 38.490 37.934 0.556 RESID 85 (I): H 8.571 8.571 8.973 -0.402 RESID 86 (R): N 119.556 119.556 118.938 0.618 RESID 86 (R): HA 4.171 4.171 4.037 0.134 RESID 86 (R): CA 59.619 59.619 59.261 0.358 RESID 86 (R): CB 28.858 28.858 29.671 -0.813 RESID 86 (R): H 9.093 9.093 7.961 1.132 RESID 87 (A): N 121.431 121.431 122.741 -1.310 RESID 87 (A): HA 4.288 4.288 4.028 0.260 RESID 87 (A): CA 54.155 54.155 55.188 -1.033 RESID 87 (A): CB 17.072 17.072 18.017 -0.945 RESID 87 (A): H 8.206 8.206 7.903 0.303 RESID 88 (K): N 122.850 122.850 118.973 3.877 RESID 88 (K): HA 3.982 3.982 3.788 0.194 RESID 88 (K): CA 55.873 55.873 58.584 -2.711 RESID 88 (K): CB 29.823 29.823 31.488 -1.665 RESID 88 (K): H 8.145 8.145 8.226 -0.081 RESID 89 (M): N 118.786 118.786 118.760 0.026 RESID 89 (M): HA 3.810 3.810 4.071 -0.261 RESID 89 (M): CA 60.096 60.096 58.861 1.235 RESID 89 (M): CB 32.329 32.329 32.473 -0.144 RESID 89 (M): H 8.468 8.468 8.147 0.321 RESID 90 (V): N 120.770 120.770 120.755 0.015 RESID 90 (V): HA 3.827 3.827 3.663 0.164 RESID 90 (V): C 178.017 178.017 178.024 -0.007 RESID 90 (V): CA 65.625 65.625 66.746 -1.121 RESID 90 (V): CB 31.739 31.739 31.333 0.406 RESID 90 (V): H 7.504 7.504 7.823 -0.319 RESID 91 (E): N 124.409 124.409 120.195 4.214 RESID 91 (E): HA 3.788 3.788 4.055 -0.267 RESID 91 (E): C 177.612 177.612 177.535 0.077 RESID 91 (E): CA 58.414 58.414 58.956 -0.542 RESID 91 (E): CB 31.444 31.444 29.440 2.004 RESID 91 (E): H 8.486 8.486 8.293 0.193 RESID 92 (L): N 114.680 114.680 117.286 -2.606 RESID 92 (L): HA 4.390 4.390 4.463 -0.073 RESID 92 (L): C 177.928 177.928 178.161 -0.233 RESID 92 (L): CA 55.634 55.634 54.915 0.719 RESID 92 (L): CB 40.341 40.341 42.566 -2.225 RESID 92 (L): H 8.823 8.823 7.525 1.298 RESID 93 (R): N 123.603 123.603 121.955 1.648 RESID 93 (R): HA 3.943 3.943 4.083 -0.140 RESID 93 (R): C 176.350 176.350 177.875 -1.525 RESID 93 (R): CA 59.581 59.581 59.187 0.394 RESID 93 (R): CB 28.903 28.903 30.015 -1.112 RESID 93 (R): H 7.690 7.690 8.352 -0.662 RESID 94 (A): N 122.480 122.480 118.229 4.251 RESID 94 (A): HA 4.261 4.261 4.344 -0.083 RESID 94 (A): C 179.805 179.805 178.807 0.998 RESID 94 (A): CA 54.529 54.529 53.991 0.538 RESID 94 (A): CB 16.936 16.936 18.056 -1.120 RESID 94 (A): H 7.269 7.269 7.655 -0.386 RESID 95 (T): N 116.936 116.936 114.402 2.534 RESID 95 (T): HA 4.045 4.045 4.296 -0.251 RESID 95 (T): C 175.007 175.007 176.198 -1.191 RESID 95 (T): CA 65.569 65.569 65.060 0.509 RESID 95 (T): CB 68.334 68.334 69.489 -1.155 RESID 95 (T): H 8.282 8.282 7.648 0.634 RESID 96 (A): N 124.095 124.095 124.029 0.066 RESID 96 (A): HA 3.862 3.862 4.037 -0.175 RESID 96 (A): C 178.184 178.184 179.247 -1.063 RESID 96 (A): CA 54.749 54.749 54.613 0.136 RESID 96 (A): CB 18.770 18.770 18.402 0.368 RESID 96 (A): H 8.681 8.681 8.068 0.613 RESID 97 (R): N 117.328 117.328 117.956 -0.628 RESID 97 (R): HA 3.786 3.786 3.903 -0.117 RESID 97 (R): C 176.770 176.770 179.135 -2.365 RESID 97 (R): CA 59.561 59.561 59.722 -0.161 RESID 97 (R): CB 29.616 29.616 29.825 -0.209 RESID 97 (R): H 8.070 8.070 7.587 0.483 RESID 98 (E): N 118.245 118.245 119.259 -1.014 RESID 98 (E): HA 4.115 4.115 4.079 0.036 RESID 98 (E): C 178.865 178.865 179.045 -0.180 RESID 98 (E): CA 58.489 58.489 58.929 -0.440 RESID 98 (E): CB 28.512 28.512 28.668 -0.156 RESID 98 (E): H 7.855 7.855 8.065 -0.210 RESID 99 (Q): N 119.735 119.735 118.453 1.282 RESID 99 (Q): HA 4.171 4.171 4.022 0.149 RESID 99 (Q): C 178.146 178.146 178.413 -0.267 RESID 99 (Q): CA 58.245 58.245 58.284 -0.039 RESID 99 (Q): CB 27.094 27.094 28.453 -1.359 RESID 99 (Q): H 8.312 8.312 7.875 0.437 RESID 100 (I): N 119.864 119.864 119.814 0.050 RESID 100 (I): HA 3.950 3.950 3.689 0.261 RESID 100 (I): C 178.315 178.315 178.462 -0.147 RESID 100 (I): CA 61.604 61.604 63.977 -2.373 RESID 100 (I): CB 35.496 35.496 36.837 -1.341 RESID 100 (I): H 8.445 8.445 7.707 0.738 RESID 101 (I): N 120.514 120.514 119.469 1.045 RESID 101 (I): HA 4.012 4.012 3.779 0.233 RESID 101 (I): C 177.006 177.006 178.554 -1.548 RESID 101 (I): CA 62.977 62.977 62.333 0.644 RESID 101 (I): CB 36.661 36.661 36.260 0.401 RESID 101 (I): H 8.329 8.329 7.676 0.653 RESID 102 (S): N 116.172 116.172 115.537 0.635 RESID 102 (S): HA 4.562 4.562 4.275 0.287 RESID 102 (S): C 173.845 173.845 175.631 -1.786 RESID 102 (S): CA 59.502 59.502 60.911 -1.409 RESID 102 (S): CB 63.012 63.012 62.974 0.038 RESID 102 (S): H 7.882 7.882 7.837 0.045 RESID 103 (E): N 122.642 122.642 119.991 2.651 RESID 103 (E): HA 4.440 4.440 4.307 0.133 RESID 103 (E): C 175.095 175.095 176.569 -1.474 RESID 103 (E): CA 55.628 55.628 56.451 -0.823 RESID 103 (E): CB 29.813 29.813 29.755 0.058 RESID 103 (E): H 7.735 7.735 7.594 0.141 N HA C CA CB H RESID 7 (R): 2.631 -0.203 0.273 -0.122 -0.908 -0.428 RESID 8 (E): 1.289 -0.094 0.174 -1.163 -1.815 0.207 RESID 9 (R): 4.235 -0.186 0.611 1.553 1.056 -0.381 RESID 10 (A): 5.030 -0.057 0.882 -0.006 -2.530 0.414 RESID 11 (H): 3.190 -0.329 -0.141 0.004 -3.999 0.470 RESID 12 (E): 1.456 -0.274 -0.444 0.501 -3.087 0.543 RESID 13 (A): 0.279 0.146 -0.926 -0.928 -0.896 -0.024 RESID 14 (K): 0.064 0.338 -1.577 -2.105 -0.324 -0.406 RESID 15 (F): 3.182 -0.006 -1.847 -1.438 0.173 0.160 RESID 16 (A): 2.022 0.383 -1.423 -1.094 -0.512 0.154 RESID 17 (H): -2.009 0.436 ----- -3.507 -1.685 0.153 RESID 18 (D): 7.022 0.081 ----- -0.319 -1.554 0.178 RESID 19 (A): 4.952 0.447 ----- -0.544 0.430 -0.091 RESID 20 (E): 1.173 0.070 ----- -0.762 -0.739 0.047 RESID 21 (L): 3.506 -0.137 ----- -0.764 -0.746 0.504 RESID 22 (N): -0.356 0.342 ----- 0.215 2.796 0.484 RESID 23 (F): 1.768 0.334 ----- -1.352 -0.782 0.322 RESID 24 (K): 1.824 0.112 0.613 0.296 -0.177 0.769 RESID 25 (A): 1.070 0.124 -1.447 -0.796 -0.632 0.258 RESID 26 (E): 5.338 -0.086 -1.012 0.151 -0.458 0.351 RESID 27 (A): 2.790 -0.009 2.069 0.966 -1.696 0.747 RESID 28 (R): 2.608 -0.172 -1.938 -1.148 -4.302 0.073 RESID 29 (R): 3.423 -0.314 ----- -0.596 -1.577 0.515 RESID 30 (N): 2.651 0.284 -1.258 -1.158 -2.004 0.305 RESID 31 (R): 3.360 0.219 -0.619 -0.541 -0.917 -0.534 RESID 32 (L): 1.011 0.174 0.875 -0.419 -0.568 1.048 RESID 33 (L): 4.769 0.002 -1.151 -0.404 0.419 1.615 RESID 34 (G): 1.063 ----- -1.403 -0.166 ----- -0.098 RESID 35 (E): 1.047 -0.032 -0.040 0.706 -0.702 0.602 RESID 36 (W): 2.870 0.272 -0.286 -1.159 -2.878 0.846 RESID 37 (A): 2.434 0.238 -1.556 -0.699 1.449 0.695 RESID 38 (A): -1.159 0.041 -0.604 -0.507 -0.425 0.579 RESID 39 (G): -0.894 ----- 0.988 -0.110 ----- -0.178 RESID 40 (L): 3.364 0.130 0.038 0.167 -0.431 0.295 RESID 41 (L): 0.814 0.241 -1.322 -3.149 -0.564 -0.210 RESID 42 (G): 5.318 ----- -0.354 0.710 ----- -0.022 RESID 43 (K): -0.008 -0.092 0.083 0.474 -1.471 -0.179 RESID 44 (T): 4.989 0.282 -0.276 -1.604 0.079 0.929 RESID 45 (G): 0.093 ----- 1.061 -0.959 ----- 0.336 RESID 46 (D): 4.798 -0.436 0.197 2.598 -2.159 1.040 RESID 47 (D): -0.657 0.218 ----- -1.431 -0.962 0.256 RESID 48 (A): 1.825 -0.042 ----- -1.148 -2.027 -0.601 RESID 49 (R): 1.380 0.140 ----- -0.665 -0.492 -0.344 RESID 50 (A): -0.843 0.162 ----- -0.823 -1.162 0.137 RESID 51 (Y): 1.047 0.096 0.559 -0.107 -0.736 0.235 RESID 52 (A): 1.955 -0.217 -1.001 0.257 -1.601 0.698 RESID 53 (L): -0.016 0.210 -1.063 -1.051 -0.153 -0.217 RESID 54 (T): -3.401 0.132 ----- -1.976 ----- 0.462 RESID 55 (V): 3.671 -0.142 ----- -0.917 -2.209 -0.354 RESID 56 (V): -2.079 0.435 ----- -2.854 4.931 -0.505 RESID 57 (T): -0.893 -0.107 ----- -1.946 -0.732 -0.819 RESID 58 (S): -0.128 0.100 ----- -2.991 0.702 0.518 RESID 59 (D): -0.074 -0.091 ----- -1.919 -1.928 0.157 RESID 60 (F): ----- -0.768 ----- 2.813 -4.430 ----- RESID 63 (P): ----- 0.187 ----- -0.646 1.081 ----- RESID 64 (G): -4.628 ----- ----- -0.580 ----- 0.438 RESID 65 (D): 0.969 0.393 ----- -0.310 0.639 0.326 RESID 67 (D): 1.805 0.064 ----- -0.426 -1.315 -0.309 RESID 68 (V): 3.700 0.145 ----- 0.530 -0.127 0.458 RESID 69 (F): -0.347 -0.099 ----- 0.413 -0.849 0.992 RESID 70 (R): -1.929 0.042 0.196 0.072 0.166 0.623 RESID 71 (K): 3.308 0.239 -1.287 -1.003 -0.303 -0.494 RESID 72 (L): 1.058 -0.172 -1.196 -0.365 -0.261 0.544 RESID 73 (A): -0.186 -0.244 1.427 -0.453 -1.780 1.063 RESID 74 (A): 3.774 0.140 2.675 0.938 -0.729 -0.121 RESID 75 (D): 1.016 -0.279 0.169 0.669 -4.100 0.812 RESID 76 (L): -5.481 0.010 -1.113 -0.742 0.760 0.551 RESID 77 (E): 3.340 0.315 -0.639 0.734 -0.162 -0.173 RESID 78 (G): 3.398 ----- -1.668 -0.195 ----- 0.783 RESID 79 (K): 1.910 0.176 -0.267 -0.775 -1.311 0.513 RESID 80 (A): -1.023 0.296 -0.818 -0.757 -0.688 0.314 RESID 81 (D): -2.269 0.041 ----- -2.204 -1.180 -0.037 RESID 82 (E): -1.747 -0.128 -1.355 -0.583 -1.121 0.006 RESID 83 (E): 2.578 0.001 1.399 0.369 -1.153 -0.122 RESID 84 (T): 6.209 -0.313 0.139 1.520 -4.712 0.736 RESID 85 (I): 0.031 0.116 -2.866 -1.052 0.556 -0.402 RESID 86 (R): 0.618 0.134 ----- 0.358 -0.813 1.132 RESID 87 (A): -1.310 0.260 ----- -1.033 -0.945 0.303 RESID 88 (K): 3.877 0.194 ----- -2.711 -1.665 -0.081 RESID 89 (M): 0.026 -0.261 ----- 1.235 -0.144 0.321 RESID 90 (V): 0.015 0.164 -0.007 -1.121 0.406 -0.319 RESID 91 (E): 4.214 -0.267 0.077 -0.542 2.004 0.193 RESID 92 (L): -2.606 -0.073 -0.233 0.719 -2.225 1.298 RESID 93 (R): 1.648 -0.140 -1.525 0.394 -1.112 -0.662 RESID 94 (A): 4.251 -0.083 0.998 0.538 -1.120 -0.386 RESID 95 (T): 2.534 -0.251 -1.191 0.509 -1.155 0.634 RESID 96 (A): 0.066 -0.175 -1.063 0.136 0.368 0.613 RESID 97 (R): -0.628 -0.117 -2.365 -0.161 -0.209 0.483 RESID 98 (E): -1.014 0.036 -0.180 -0.440 -0.156 -0.210 RESID 99 (Q): 1.282 0.149 -0.267 -0.039 -1.359 0.437 RESID 100 (I): 0.050 0.261 -0.147 -2.373 -1.341 0.738 RESID 101 (I): 1.045 0.233 -1.548 0.644 0.401 0.653 RESID 102 (S): 0.635 0.287 -1.786 -1.409 0.038 0.045 RESID 103 (E): 2.651 0.133 -1.474 -0.823 0.058 0.141 DATA CS_STAT_INFO N RMS: 2.727 ppm Count: 93 Average Difference: -1.343 +/- 2.386 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 89 Average Difference: -0.051 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 1.160 ppm Count: 64 Average Difference: 0.456 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 1.241 ppm Count: 95 Average Difference: 0.505 +/- 1.140 ppm DATA CS_STAT_INFO CB RMS: 1.653 ppm Count: 88 Average Difference: 0.795 +/- 1.458 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 93 Average Difference: -0.247 +/- 0.485 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 122.739 -0.191 RESID 4 (F): HA 4.683 4.683 4.701 -0.018 RESID 4 (F): CA 57.607 57.607 57.998 -0.391 RESID 4 (F): CB 38.895 38.895 40.163 -1.268 RESID 4 (F): H 8.328 8.328 8.662 -0.334 RESID 7 (R): N 121.962 121.962 117.041 4.921 RESID 7 (R): HA 4.256 4.256 3.820 0.436 RESID 7 (R): C 176.683 176.683 175.506 1.177 RESID 7 (R): CA 57.087 57.087 57.874 -0.787 RESID 7 (R): CB 29.362 29.362 29.408 -0.046 RESID 7 (R): H 8.321 8.321 8.079 0.242 RESID 8 (E): N 121.095 121.095 120.090 1.005 RESID 8 (E): HA 4.251 4.251 4.224 0.027 RESID 8 (E): C 176.964 176.964 177.098 -0.134 RESID 8 (E): CA 56.933 56.933 57.693 -0.760 RESID 8 (E): CB 28.855 28.855 29.199 -0.344 RESID 8 (E): H 8.388 8.388 8.115 0.273 RESID 9 (R): N 121.310 121.310 121.374 -0.064 RESID 9 (R): HA 4.340 4.340 3.941 0.399 RESID 9 (R): C 176.563 176.563 175.378 1.185 RESID 9 (R): CA 56.413 56.413 57.495 -1.081 RESID 9 (R): CB 29.669 29.669 28.166 1.503 RESID 9 (R): H 8.268 8.268 9.125 -0.857 RESID 10 (A): N 124.224 124.224 118.540 5.684 RESID 10 (A): HA 4.318 4.318 4.530 -0.212 RESID 10 (A): C 178.129 178.129 176.931 1.198 RESID 10 (A): CA 52.947 52.947 52.849 0.098 RESID 10 (A): CB 17.756 17.756 19.801 -2.045 RESID 10 (A): H 8.222 8.222 8.158 0.064 RESID 11 (H): N 118.081 118.081 117.102 0.979 RESID 11 (H): HA 4.699 4.699 4.886 -0.187 RESID 11 (H): C 175.013 175.013 176.726 -1.713 RESID 11 (H): CA 56.255 56.255 56.356 -0.101 RESID 11 (H): CB 28.767 28.767 30.549 -1.782 RESID 11 (H): H 8.486 8.486 8.022 0.464 RESID 12 (E): N 121.492 121.492 120.487 1.005 RESID 12 (E): HA 4.278 4.278 3.945 0.333 RESID 12 (E): C 176.808 176.808 177.263 -0.455 RESID 12 (E): CA 57.621 57.621 58.135 -0.514 RESID 12 (E): CB 28.853 28.853 28.965 -0.112 RESID 12 (E): H 8.370 8.370 8.013 0.357 RESID 13 (A): N 123.583 123.583 122.465 1.118 RESID 13 (A): HA 4.304 4.304 4.327 -0.023 RESID 13 (A): C 178.197 178.197 178.661 -0.464 RESID 13 (A): CA 54.051 54.051 53.880 0.170 RESID 13 (A): CB 17.788 17.788 19.297 -1.509 RESID 13 (A): H 8.426 8.426 8.363 0.063 RESID 14 (K): N 119.772 119.772 118.558 1.214 RESID 14 (K): HA 4.218 4.218 3.852 0.366 RESID 14 (K): C 176.757 176.757 177.403 -0.646 RESID 14 (K): CA 57.110 57.110 58.603 -1.493 RESID 14 (K): CB 31.743 31.743 31.670 0.073 RESID 14 (K): H 8.073 8.073 8.525 -0.452 RESID 15 (F): N 118.073 118.073 115.342 2.731 RESID 15 (F): HA 4.444 4.444 4.729 -0.285 RESID 15 (F): C 175.635 175.635 177.916 -2.281 RESID 15 (F): CA 59.001 59.001 59.020 -0.020 RESID 15 (F): CB 38.491 38.491 39.513 -1.022 RESID 15 (F): H 7.926 7.926 7.648 0.278 RESID 16 (A): N 122.453 122.453 122.814 -0.361 RESID 16 (A): HA 4.306 4.306 4.081 0.225 RESID 16 (A): C 177.641 177.641 178.792 -1.151 RESID 16 (A): CA 53.052 53.052 54.467 -1.415 RESID 16 (A): CB 18.021 18.021 18.310 -0.289 RESID 16 (A): H 8.137 8.137 8.164 -0.027 RESID 17 (H): N 115.587 115.587 115.280 0.307 RESID 17 (H): HA 4.825 4.825 4.404 0.421 RESID 17 (H): CA 55.095 55.095 57.596 -2.501 RESID 17 (H): CB 28.958 28.958 30.025 -1.067 RESID 17 (H): H 8.051 8.051 8.145 -0.094 RESID 18 (D): N 121.432 121.432 118.085 3.347 RESID 18 (D): HA 4.790 4.790 4.409 0.381 RESID 18 (D): CA 53.582 53.582 55.636 -2.054 RESID 18 (D): CB 40.787 40.787 39.698 1.089 RESID 18 (D): H 7.913 7.913 7.806 0.107 RESID 19 (A): N 126.983 126.983 122.974 4.009 RESID 19 (A): HA 4.296 4.296 3.787 0.509 RESID 19 (A): CA 54.047 54.047 54.817 -0.770 RESID 19 (A): CB 17.859 17.859 17.444 0.415 RESID 19 (A): H 8.599 8.599 8.594 0.005 RESID 20 (E): N 119.997 119.997 119.722 0.275 RESID 20 (E): HA 4.329 4.329 4.007 0.322 RESID 20 (E): CA 58.378 58.378 59.158 -0.780 RESID 20 (E): CB 28.877 28.877 29.465 -0.588 RESID 20 (E): H 8.377 8.377 8.039 0.338 RESID 21 (L): N 122.484 122.484 121.162 1.322 RESID 21 (L): HA 4.163 4.163 4.265 -0.102 RESID 21 (L): CA 57.125 57.125 59.399 -2.274 RESID 21 (L): CB 41.030 41.030 41.955 -0.925 RESID 21 (L): H 8.117 8.117 7.714 0.403 RESID 22 (N): N 117.879 117.879 117.779 0.100 RESID 22 (N): HA 4.692 4.692 4.451 0.241 RESID 22 (N): CA 56.338 56.338 56.319 0.020 RESID 22 (N): CB 40.138 40.138 37.566 2.572 RESID 22 (N): H 8.507 8.507 8.218 0.289 RESID 23 (F): N 121.096 121.096 122.072 -0.976 RESID 23 (F): HA 4.463 4.463 4.222 0.241 RESID 23 (F): CA 60.239 60.239 61.157 -0.918 RESID 23 (F): CB 38.032 38.032 38.834 -0.802 RESID 23 (F): H 8.465 8.465 8.411 0.054 RESID 24 (K): N 120.580 120.580 118.933 1.647 RESID 24 (K): HA 4.171 4.171 3.931 0.240 RESID 24 (K): C 179.309 179.309 178.961 0.348 RESID 24 (K): CA 59.041 59.041 59.614 -0.573 RESID 24 (K): CB 32.387 32.387 32.174 0.213 RESID 24 (K): H 8.427 8.427 7.867 0.560 RESID 25 (A): N 123.682 123.682 121.954 1.728 RESID 25 (A): HA 4.121 4.121 4.098 0.023 RESID 25 (A): C 178.243 178.243 179.726 -1.483 RESID 25 (A): CA 54.465 54.465 55.111 -0.646 RESID 25 (A): CB 17.699 17.699 18.302 -0.603 RESID 25 (A): H 8.768 8.768 8.715 0.053 RESID 26 (E): N 122.051 122.051 119.299 2.752 RESID 26 (E): HA 4.021 4.021 3.931 0.090 RESID 26 (E): C 177.265 177.265 178.656 -1.391 RESID 26 (E): CA 58.461 58.461 59.657 -1.196 RESID 26 (E): CB 28.762 28.762 29.452 -0.690 RESID 26 (E): H 8.532 8.532 8.374 0.158 RESID 27 (A): N 122.124 122.124 121.855 0.269 RESID 27 (A): HA 4.325 4.325 3.913 0.412 RESID 27 (A): C 180.552 180.552 179.863 0.689 RESID 27 (A): CA 54.169 54.169 55.205 -1.036 RESID 27 (A): CB 17.109 17.109 18.418 -1.309 RESID 27 (A): H 8.048 8.048 7.501 0.547 RESID 28 (R): N 120.501 120.501 118.735 1.766 RESID 28 (R): HA 4.412 4.412 3.994 0.418 RESID 28 (R): C 176.309 176.309 178.847 -2.538 RESID 28 (R): CA 55.969 55.969 59.108 -3.139 RESID 28 (R): CB 26.915 26.915 29.957 -3.042 RESID 28 (R): H 8.046 8.046 8.332 -0.286 RESID 29 (R): N 122.842 122.842 118.250 4.592 RESID 29 (R): HA 3.698 3.698 4.009 -0.311 RESID 29 (R): CA 59.416 59.416 59.426 -0.010 RESID 29 (R): CB 28.148 28.148 29.427 -1.279 RESID 29 (R): H 8.908 8.908 8.624 0.284 RESID 30 (N): N 120.150 120.150 118.794 1.356 RESID 30 (N): HA 4.634 4.634 4.565 0.069 RESID 30 (N): C 175.888 175.888 177.570 -1.682 RESID 30 (N): CA 55.407 55.407 56.166 -0.759 RESID 30 (N): CB 35.935 35.935 38.345 -2.410 RESID 30 (N): H 8.402 8.402 7.660 0.742 RESID 31 (R): N 123.400 123.400 121.418 1.982 RESID 31 (R): HA 4.282 4.282 4.041 0.241 RESID 31 (R): C 177.804 177.804 178.779 -0.975 RESID 31 (R): CA 58.950 58.950 59.452 -0.502 RESID 31 (R): CB 29.121 29.121 30.242 -1.121 RESID 31 (R): H 7.996 7.996 8.157 -0.161 RESID 32 (L): N 119.872 119.872 120.559 -0.687 RESID 32 (L): HA 4.291 4.291 4.080 0.211 RESID 32 (L): C 180.602 180.602 179.238 1.364 RESID 32 (L): CA 57.246 57.246 58.799 -1.553 RESID 32 (L): CB 41.170 41.170 41.562 -0.393 RESID 32 (L): H 8.742 8.742 8.369 0.373 RESID 33 (L): N 124.468 124.468 118.445 6.023 RESID 33 (L): HA 4.301 4.301 4.238 0.063 RESID 33 (L): C 177.992 177.992 179.232 -1.240 RESID 33 (L): CA 57.015 57.015 58.120 -1.105 RESID 33 (L): CB 42.239 42.239 41.692 0.547 RESID 33 (L): H 9.249 9.249 7.633 1.616 RESID 34 (G): N 109.045 109.045 108.261 0.784 RESID 34 (G): C 174.530 174.530 175.911 -1.381 RESID 34 (G): CA 47.447 47.447 47.458 -0.011 RESID 34 (G): H 8.873 8.873 8.449 0.424 RESID 35 (E): N 123.414 123.414 120.600 2.814 RESID 35 (E): HA 4.177 4.177 4.311 -0.134 RESID 35 (E): C 178.866 178.866 177.489 1.377 RESID 35 (E): CA 59.031 59.031 57.216 1.815 RESID 35 (E): CB 28.963 28.963 29.587 -0.624 RESID 35 (E): H 8.920 8.920 8.307 0.613 RESID 36 (W): N 124.774 124.774 121.133 3.641 RESID 36 (W): HA 4.583 4.583 4.443 0.140 RESID 36 (W): C 177.618 177.618 177.375 0.243 RESID 36 (W): CA 59.618 59.618 59.719 -0.101 RESID 36 (W): CB 26.594 26.594 29.898 -3.304 RESID 36 (W): H 8.510 8.510 7.534 0.976 RESID 37 (A): N 123.777 123.777 121.697 2.080 RESID 37 (A): HA 3.377 3.377 2.851 0.526 RESID 37 (A): C 177.427 177.427 178.988 -1.561 RESID 37 (A): CA 53.849 53.849 54.422 -0.573 RESID 37 (A): CB 19.046 19.046 17.462 1.584 RESID 37 (A): H 9.122 9.122 8.313 0.809 RESID 38 (A): N 119.259 119.259 120.433 -1.174 RESID 38 (A): HA 3.494 3.494 3.550 -0.056 RESID 38 (A): C 178.670 178.670 179.071 -0.401 RESID 38 (A): CA 54.443 54.443 54.810 -0.367 RESID 38 (A): CB 17.689 17.689 18.305 -0.616 RESID 38 (A): H 8.772 8.772 8.361 0.411 RESID 39 (G): N 104.027 104.027 103.782 0.245 RESID 39 (G): C 177.232 177.232 175.320 1.912 RESID 39 (G): CA 46.422 46.422 45.849 0.573 RESID 39 (G): H 7.733 7.733 7.831 -0.098 RESID 40 (L): N 125.448 125.448 119.725 5.723 RESID 40 (L): HA 4.085 4.085 4.273 -0.188 RESID 40 (L): C 178.203 178.203 177.310 0.893 RESID 40 (L): CA 56.718 56.718 55.238 1.480 RESID 40 (L): CB 41.339 41.339 42.590 -1.251 RESID 40 (L): H 7.492 7.492 7.310 0.182 RESID 41 (L): N 117.234 117.234 115.530 1.704 RESID 41 (L): HA 4.107 4.107 3.900 0.207 RESID 41 (L): C 176.119 176.119 178.069 -1.950 RESID 41 (L): CA 53.882 53.882 56.192 -2.310 RESID 41 (L): CB 41.653 41.653 41.954 -0.301 RESID 41 (L): H 7.676 7.676 7.758 -0.082 RESID 42 (G): N 109.595 109.595 103.416 6.179 RESID 42 (G): C 173.775 173.775 174.688 -0.913 RESID 42 (G): CA 45.248 45.248 44.397 0.851 RESID 42 (G): H 7.869 7.869 7.417 0.452 RESID 43 (K): N 119.965 119.965 121.251 -1.286 RESID 43 (K): HA 4.712 4.712 4.400 0.312 RESID 43 (K): C 175.246 175.246 175.765 -0.519 RESID 43 (K): CA 54.770 54.770 56.076 -1.306 RESID 43 (K): CB 33.771 33.771 32.761 1.010 RESID 43 (K): H 8.079 8.079 7.572 0.507 RESID 44 (T): N 114.199 114.199 108.644 5.555 RESID 44 (T): HA 4.749 4.749 4.374 0.375 RESID 44 (T): C 174.392 174.392 174.799 -0.407 RESID 44 (T): CA 58.992 58.992 60.960 -1.968 RESID 44 (T): CB 71.762 71.762 71.977 -0.215 RESID 44 (T): H 8.934 8.934 8.080 0.854 RESID 45 (G): N 109.657 109.657 110.653 -0.996 RESID 45 (G): C 175.330 175.330 175.034 0.296 RESID 45 (G): CA 46.145 46.145 45.431 0.714 RESID 45 (G): H 8.862 8.862 8.389 0.473 RESID 46 (D): N 128.403 128.403 123.453 4.950 RESID 46 (D): HA 4.533 4.533 4.434 0.099 RESID 46 (D): C 177.343 177.343 177.770 -0.427 RESID 46 (D): CA 56.485 56.485 56.193 0.292 RESID 46 (D): CB 39.878 39.878 40.447 -0.570 RESID 46 (D): H 9.283 9.283 8.642 0.641 RESID 47 (D): N 121.367 121.367 120.875 0.492 RESID 47 (D): HA 4.636 4.636 4.423 0.213 RESID 47 (D): CA 56.140 56.140 57.651 -1.511 RESID 47 (D): CB 39.976 39.976 40.693 -0.717 RESID 47 (D): H 8.488 8.488 8.003 0.485 RESID 48 (A): N 123.210 123.210 121.715 1.495 RESID 48 (A): HA 3.917 3.917 3.982 -0.065 RESID 48 (A): CA 54.047 54.047 55.063 -1.016 RESID 48 (A): CB 16.642 16.642 18.700 -2.058 RESID 48 (A): H 7.235 7.235 7.448 -0.213 RESID 49 (R): N 120.088 120.088 118.342 1.746 RESID 49 (R): HA 4.108 4.108 4.041 0.067 RESID 49 (R): CA 58.700 58.700 59.055 -0.355 RESID 49 (R): CB 29.565 29.565 30.288 -0.723 RESID 49 (R): H 7.777 7.777 7.464 0.313 RESID 50 (A): N 120.988 120.988 122.444 -1.456 RESID 50 (A): HA 4.191 4.191 4.033 0.158 RESID 50 (A): CA 54.083 54.083 54.944 -0.861 RESID 50 (A): CB 17.279 17.279 18.080 -0.801 RESID 50 (A): H 8.350 8.350 8.216 0.134 RESID 51 (Y): N 119.264 119.264 118.924 0.340 RESID 51 (Y): HA 4.201 4.201 4.001 0.200 RESID 51 (Y): C 178.335 178.335 176.984 1.351 RESID 51 (Y): CA 61.087 61.087 61.525 -0.438 RESID 51 (Y): CB 37.840 37.840 38.400 -0.560 RESID 51 (Y): H 8.054 8.054 8.106 -0.052 RESID 52 (A): N 124.002 124.002 120.170 3.832 RESID 52 (A): HA 3.867 3.867 4.030 -0.163 RESID 52 (A): C 178.352 178.352 179.010 -0.658 RESID 52 (A): CA 55.070 55.070 54.715 0.355 RESID 52 (A): CB 16.835 16.835 18.363 -1.528 RESID 52 (A): H 8.611 8.611 7.782 0.829 RESID 53 (L): N 116.323 116.323 115.160 1.163 RESID 53 (L): HA 4.284 4.284 4.111 0.173 RESID 53 (L): C 177.452 177.452 178.503 -1.051 RESID 53 (L): CA 55.862 55.862 56.716 -0.854 RESID 53 (L): CB 41.275 41.275 41.737 -0.462 RESID 53 (L): H 7.591 7.591 7.381 0.210 RESID 54 (T): N 110.782 110.782 111.904 -1.122 RESID 54 (T): HA 4.392 4.392 4.154 0.238 RESID 54 (T): CA 62.390 62.390 63.693 -1.303 RESID 54 (T): H 7.947 7.947 7.462 0.485 RESID 55 (V): N 123.763 123.763 119.439 4.324 RESID 55 (V): HA 3.882 3.882 4.128 -0.246 RESID 55 (V): CA 62.744 62.744 61.659 1.085 RESID 55 (V): CB 29.871 29.871 33.142 -3.272 RESID 55 (V): H 7.171 7.171 7.163 0.008 RESID 56 (V): N 118.917 118.917 119.309 -0.392 RESID 56 (V): HA 4.390 4.390 3.938 0.452 RESID 56 (V): CA 60.780 60.780 63.638 -2.858 RESID 56 (V): CB 33.490 33.490 32.277 1.213 RESID 56 (V): H 7.409 7.409 7.529 -0.120 RESID 57 (T): N 115.599 115.599 118.803 -3.204 RESID 57 (T): HA 4.532 4.532 3.911 0.621 RESID 57 (T): CA 60.614 60.614 65.064 -4.450 RESID 57 (T): CB 68.892 68.892 67.449 1.443 RESID 57 (T): H 7.916 7.916 9.042 -1.126 RESID 58 (S): N 120.007 120.007 118.367 1.640 RESID 58 (S): HA 4.547 4.547 4.196 0.351 RESID 58 (S): CA 57.770 57.770 59.555 -1.785 RESID 58 (S): CB 63.162 63.162 62.444 0.718 RESID 58 (S): H 8.580 8.580 8.269 0.311 RESID 59 (D): N 122.731 122.731 116.499 6.232 RESID 59 (D): HA 4.690 4.690 4.241 0.449 RESID 59 (D): CA 53.456 53.456 56.013 -2.557 RESID 59 (D): CB 40.748 40.748 40.294 0.454 RESID 59 (D): H 8.399 8.399 8.323 0.076 RESID 60 (F): HA 4.168 4.168 4.530 -0.362 RESID 60 (F): CA 60.054 60.054 59.636 0.418 RESID 60 (F): CB 35.813 35.813 40.347 -4.534 RESID 63 (P): HA 4.596 4.596 4.403 0.193 RESID 63 (P): CA 62.948 62.948 62.937 0.011 RESID 63 (P): CB 31.527 31.527 32.221 -0.694 RESID 64 (G): N 110.688 110.688 107.984 2.704 RESID 64 (G): CA 44.670 44.670 45.705 -1.035 RESID 64 (G): H 8.725 8.725 8.584 0.141 RESID 65 (D): N 122.028 122.028 117.996 4.032 RESID 65 (D): HA 4.663 4.663 4.192 0.471 RESID 65 (D): CA 55.765 55.765 56.232 -0.467 RESID 65 (D): CB 40.462 40.462 40.269 0.194 RESID 65 (D): H 8.649 8.649 8.663 -0.014 RESID 67 (D): N 120.095 120.095 117.841 2.254 RESID 67 (D): HA 4.581 4.581 4.953 -0.372 RESID 67 (D): CA 56.553 56.553 54.866 1.687 RESID 67 (D): CB 39.871 39.871 43.129 -3.258 RESID 67 (D): H 8.181 8.181 8.475 -0.294 RESID 68 (V): N 123.206 123.206 121.665 1.541 RESID 68 (V): HA 3.817 3.817 3.794 0.023 RESID 68 (V): CA 65.715 65.715 64.661 1.054 RESID 68 (V): CB 31.425 31.425 31.990 -0.565 RESID 68 (V): H 8.014 8.014 7.675 0.339 RESID 69 (F): N 120.318 120.318 120.624 -0.306 RESID 69 (F): HA 4.122 4.122 4.122 -0.000 RESID 69 (F): CA 61.742 61.742 61.843 -0.101 RESID 69 (F): CB 38.241 38.241 38.723 -0.482 RESID 69 (F): H 8.501 8.501 8.404 0.097 RESID 70 (R): N 117.820 117.820 119.004 -1.184 RESID 70 (R): HA 3.712 3.712 3.728 -0.016 RESID 70 (R): C 178.813 178.813 178.646 0.167 RESID 70 (R): CA 58.846 58.846 58.577 0.269 RESID 70 (R): CB 29.782 29.782 29.698 0.084 RESID 70 (R): H 8.598 8.598 7.935 0.663 RESID 71 (K): N 121.726 121.726 120.328 1.398 RESID 71 (K): HA 4.223 4.223 4.105 0.118 RESID 71 (K): C 177.020 177.020 179.506 -2.486 RESID 71 (K): CA 58.490 58.490 59.220 -0.730 RESID 71 (K): CB 31.886 31.886 32.331 -0.445 RESID 71 (K): H 7.658 7.658 7.524 0.134 RESID 72 (L): N 119.355 119.355 120.631 -1.276 RESID 72 (L): HA 4.025 4.025 4.048 -0.023 RESID 72 (L): C 177.378 177.378 178.424 -1.046 RESID 72 (L): CA 56.986 56.986 57.997 -1.011 RESID 72 (L): CB 41.846 41.846 42.138 -0.292 RESID 72 (L): H 8.173 8.173 8.431 -0.258 RESID 73 (A): N 121.169 121.169 119.709 1.460 RESID 73 (A): HA 3.732 3.732 3.955 -0.223 RESID 73 (A): C 179.644 179.644 178.061 1.583 RESID 73 (A): CA 53.824 53.824 53.957 -0.133 RESID 73 (A): CB 16.536 16.536 18.206 -1.670 RESID 73 (A): H 9.151 9.151 8.310 0.841 RESID 74 (A): N 119.383 119.383 118.371 1.012 RESID 74 (A): HA 4.363 4.363 4.220 0.143 RESID 74 (A): C 179.752 179.752 178.579 1.173 RESID 74 (A): CA 53.524 53.524 53.872 -0.348 RESID 74 (A): CB 17.644 17.644 18.549 -0.905 RESID 74 (A): H 7.379 7.379 7.401 -0.022 RESID 75 (D): N 120.226 120.226 119.468 0.758 RESID 75 (D): HA 4.495 4.495 4.655 -0.160 RESID 75 (D): C 177.704 177.704 178.052 -0.348 RESID 75 (D): CA 55.987 55.987 56.212 -0.225 RESID 75 (D): CB 38.944 38.944 41.738 -2.794 RESID 75 (D): H 8.474 8.474 7.684 0.790 RESID 76 (L): N 115.468 115.468 119.530 -4.062 RESID 76 (L): HA 4.392 4.392 4.317 0.075 RESID 76 (L): C 174.790 174.790 175.702 -0.912 RESID 76 (L): CA 52.624 52.624 52.836 -0.212 RESID 76 (L): CB 40.199 40.199 39.085 1.114 RESID 76 (L): H 8.599 8.599 8.258 0.341 RESID 77 (E): N 124.833 124.833 122.135 2.698 RESID 77 (E): HA 4.340 4.340 4.063 0.277 RESID 77 (E): C 176.953 176.953 177.387 -0.434 RESID 77 (E): CA 58.311 58.311 57.465 0.846 RESID 77 (E): CB 28.615 28.615 28.597 0.018 RESID 77 (E): H 7.115 7.115 7.202 -0.087 RESID 78 (G): N 118.193 118.193 113.040 5.153 RESID 78 (G): C 173.075 173.075 174.559 -1.484 RESID 78 (G): CA 45.105 45.105 45.630 -0.525 RESID 78 (G): H 9.371 9.371 8.451 0.920 RESID 79 (K): N 120.237 120.237 119.390 0.847 RESID 79 (K): HA 4.631 4.631 4.395 0.236 RESID 79 (K): C 175.050 175.050 175.240 -0.190 RESID 79 (K): CA 55.225 55.225 56.095 -0.870 RESID 79 (K): CB 34.062 34.062 35.115 -1.053 RESID 79 (K): H 8.799 8.799 8.295 0.504 RESID 80 (A): N 121.135 121.135 121.711 -0.576 RESID 80 (A): HA 4.864 4.864 4.672 0.192 RESID 80 (A): C 174.051 174.051 175.633 -1.582 RESID 80 (A): CA 50.871 50.871 51.467 -0.596 RESID 80 (A): CB 21.127 21.127 20.935 0.192 RESID 80 (A): H 8.126 8.126 7.823 0.303 RESID 81 (D): N 121.569 121.569 125.059 -3.490 RESID 81 (D): HA 4.868 4.868 4.739 0.129 RESID 81 (D): CA 50.969 50.969 53.595 -2.626 RESID 81 (D): CB 41.286 41.286 41.985 -0.699 RESID 81 (D): H 8.283 8.283 8.620 -0.337 RESID 82 (E): N 120.044 120.044 121.392 -1.348 RESID 82 (E): HA 4.166 4.166 4.335 -0.169 RESID 82 (E): C 177.350 177.350 178.720 -1.370 RESID 82 (E): CA 60.218 60.218 60.775 -0.557 RESID 82 (E): CB 28.625 28.625 29.686 -1.061 RESID 82 (E): H 8.891 8.891 8.867 0.024 RESID 83 (E): N 119.348 119.348 116.721 2.627 RESID 83 (E): HA 4.147 4.147 4.140 0.007 RESID 83 (E): C 178.794 178.794 177.391 1.403 RESID 83 (E): CA 59.082 59.082 58.494 0.588 RESID 83 (E): CB 28.375 28.375 29.446 -1.071 RESID 83 (E): H 8.827 8.827 8.871 -0.044 RESID 84 (T): N 119.678 119.678 114.140 5.538 RESID 84 (T): HA 4.131 4.131 4.322 -0.191 RESID 84 (T): C 176.165 176.165 175.787 0.378 RESID 84 (T): CA 66.422 66.422 65.762 0.660 RESID 84 (T): CB 65.645 65.645 70.338 -4.692 RESID 84 (T): H 8.552 8.552 7.805 0.747 RESID 85 (I): N 123.677 123.677 123.776 -0.099 RESID 85 (I): HA 3.819 3.819 3.749 0.070 RESID 85 (I): C 174.809 174.809 177.833 -3.024 RESID 85 (I): CA 65.583 65.583 66.499 -0.916 RESID 85 (I): CB 38.490 38.490 37.985 0.505 RESID 85 (I): H 8.571 8.571 8.843 -0.272 RESID 86 (R): N 119.556 119.556 118.747 0.809 RESID 86 (R): HA 4.171 4.171 4.057 0.114 RESID 86 (R): CA 59.619 59.619 59.136 0.483 RESID 86 (R): CB 28.858 28.858 29.642 -0.784 RESID 86 (R): H 9.093 9.093 8.475 0.618 RESID 87 (A): N 121.431 121.431 123.107 -1.676 RESID 87 (A): HA 4.288 4.288 4.021 0.267 RESID 87 (A): CA 54.155 54.155 55.328 -1.173 RESID 87 (A): CB 17.072 17.072 17.971 -0.899 RESID 87 (A): H 8.206 8.206 7.742 0.464 RESID 88 (K): N 122.850 122.850 118.049 4.801 RESID 88 (K): HA 3.982 3.982 3.738 0.244 RESID 88 (K): CA 55.873 55.873 58.525 -2.652 RESID 88 (K): CB 29.823 29.823 31.540 -1.717 RESID 88 (K): H 8.145 8.145 8.060 0.085 RESID 89 (M): N 118.786 118.786 120.260 -1.474 RESID 89 (M): HA 3.810 3.810 3.988 -0.178 RESID 89 (M): CA 60.096 60.096 59.333 0.763 RESID 89 (M): CB 32.329 32.329 32.673 -0.344 RESID 89 (M): H 8.468 8.468 7.867 0.601 RESID 90 (V): N 120.770 120.770 119.278 1.492 RESID 90 (V): HA 3.827 3.827 3.430 0.397 RESID 90 (V): C 178.017 178.017 177.985 0.032 RESID 90 (V): CA 65.625 65.625 66.797 -1.173 RESID 90 (V): CB 31.739 31.739 31.557 0.182 RESID 90 (V): H 7.504 7.504 8.203 -0.699 RESID 91 (E): N 124.409 124.409 116.308 8.101 RESID 91 (E): HA 3.788 3.788 4.047 -0.259 RESID 91 (E): C 177.612 177.612 176.711 0.901 RESID 91 (E): CA 58.414 58.414 58.433 -0.019 RESID 91 (E): CB 31.444 31.444 29.568 1.876 RESID 91 (E): H 8.486 8.486 8.159 0.327 RESID 92 (L): N 114.680 114.680 116.578 -1.898 RESID 92 (L): HA 4.390 4.390 4.444 -0.054 RESID 92 (L): C 177.928 177.928 178.779 -0.851 RESID 92 (L): CA 55.634 55.634 55.108 0.526 RESID 92 (L): CB 40.341 40.341 42.708 -2.367 RESID 92 (L): H 8.823 8.823 7.510 1.313 RESID 93 (R): N 123.603 123.603 121.418 2.185 RESID 93 (R): HA 3.943 3.943 4.074 -0.131 RESID 93 (R): C 176.350 176.350 178.637 -2.287 RESID 93 (R): CA 59.581 59.581 58.340 1.241 RESID 93 (R): CB 28.903 28.903 29.297 -0.394 RESID 93 (R): H 7.690 7.690 7.965 -0.275 RESID 94 (A): N 122.480 122.480 120.577 1.903 RESID 94 (A): HA 4.261 4.261 4.219 0.042 RESID 94 (A): C 179.805 179.805 179.447 0.358 RESID 94 (A): CA 54.529 54.529 54.933 -0.404 RESID 94 (A): CB 16.936 16.936 18.257 -1.321 RESID 94 (A): H 7.269 7.269 7.464 -0.195 RESID 95 (T): N 116.936 116.936 113.825 3.111 RESID 95 (T): HA 4.045 4.045 4.068 -0.023 RESID 95 (T): C 175.007 175.007 176.165 -1.158 RESID 95 (T): CA 65.569 65.569 66.178 -0.609 RESID 95 (T): CB 68.334 68.334 68.656 -0.322 RESID 95 (T): H 8.282 8.282 8.082 0.200 RESID 96 (A): N 124.095 124.095 122.955 1.140 RESID 96 (A): HA 3.862 3.862 4.056 -0.194 RESID 96 (A): C 178.184 178.184 179.572 -1.388 RESID 96 (A): CA 54.749 54.749 54.836 -0.087 RESID 96 (A): CB 18.770 18.770 18.418 0.353 RESID 96 (A): H 8.681 8.681 7.756 0.925 RESID 97 (R): N 117.328 117.328 117.699 -0.371 RESID 97 (R): HA 3.786 3.786 4.021 -0.235 RESID 97 (R): C 176.770 176.770 178.572 -1.802 RESID 97 (R): CA 59.561 59.561 59.480 0.081 RESID 97 (R): CB 29.616 29.616 29.959 -0.343 RESID 97 (R): H 8.070 8.070 7.912 0.158 RESID 98 (E): N 118.245 118.245 120.550 -2.305 RESID 98 (E): HA 4.115 4.115 4.091 0.024 RESID 98 (E): C 178.865 178.865 178.641 0.224 RESID 98 (E): CA 58.489 58.489 58.829 -0.340 RESID 98 (E): CB 28.512 28.512 28.905 -0.393 RESID 98 (E): H 7.855 7.855 7.930 -0.075 RESID 99 (Q): N 119.735 119.735 117.519 2.216 RESID 99 (Q): HA 4.171 4.171 4.058 0.113 RESID 99 (Q): C 178.146 178.146 176.960 1.186 RESID 99 (Q): CA 58.245 58.245 57.618 0.627 RESID 99 (Q): CB 27.094 27.094 28.268 -1.175 RESID 99 (Q): H 8.312 8.312 8.188 0.124 RESID 100 (I): N 119.864 119.864 119.106 0.758 RESID 100 (I): HA 3.950 3.950 3.839 0.111 RESID 100 (I): C 178.315 178.315 178.184 0.131 RESID 100 (I): CA 61.604 61.604 62.530 -0.926 RESID 100 (I): CB 35.496 35.496 37.381 -1.885 RESID 100 (I): H 8.445 8.445 7.589 0.856 RESID 101 (I): N 120.514 120.514 120.227 0.287 RESID 101 (I): HA 4.012 4.012 3.671 0.341 RESID 101 (I): C 177.006 177.006 178.912 -1.906 RESID 101 (I): CA 62.977 62.977 62.677 0.300 RESID 101 (I): CB 36.661 36.661 36.236 0.425 RESID 101 (I): H 8.329 8.329 7.747 0.582 RESID 102 (S): N 116.172 116.172 115.022 1.150 RESID 102 (S): HA 4.562 4.562 4.219 0.343 RESID 102 (S): C 173.845 173.845 175.395 -1.550 RESID 102 (S): CA 59.502 59.502 60.583 -1.081 RESID 102 (S): CB 63.012 63.012 63.275 -0.263 RESID 102 (S): H 7.882 7.882 8.092 -0.210 RESID 103 (E): N 122.642 122.642 120.186 2.456 RESID 103 (E): HA 4.440 4.440 4.384 0.056 RESID 103 (E): C 175.095 175.095 177.046 -1.951 RESID 103 (E): CA 55.628 55.628 56.281 -0.653 RESID 103 (E): CB 29.813 29.813 30.333 -0.520 RESID 103 (E): H 7.735 7.735 7.746 -0.011 N HA C CA CB H RESID 7 (R): 4.921 0.436 1.177 -0.787 -0.046 0.242 RESID 8 (E): 1.005 0.027 -0.134 -0.760 -0.344 0.273 RESID 9 (R): -0.064 0.399 1.185 -1.081 1.503 -0.857 RESID 10 (A): 5.684 -0.212 1.198 0.098 -2.045 0.064 RESID 11 (H): 0.979 -0.187 -1.713 -0.101 -1.782 0.464 RESID 12 (E): 1.005 0.333 -0.455 -0.514 -0.112 0.357 RESID 13 (A): 1.118 -0.023 -0.464 0.170 -1.509 0.063 RESID 14 (K): 1.214 0.366 -0.646 -1.493 0.073 -0.452 RESID 15 (F): 2.731 -0.285 -2.281 -0.020 -1.022 0.278 RESID 16 (A): -0.361 0.225 -1.151 -1.415 -0.289 -0.027 RESID 17 (H): 0.307 0.421 ----- -2.501 -1.067 -0.094 RESID 18 (D): 3.347 0.381 ----- -2.054 1.089 0.107 RESID 19 (A): 4.009 0.509 ----- -0.770 0.415 0.005 RESID 20 (E): 0.275 0.322 ----- -0.780 -0.588 0.338 RESID 21 (L): 1.322 -0.102 ----- -2.274 -0.925 0.403 RESID 22 (N): 0.100 0.241 ----- 0.020 2.572 0.289 RESID 23 (F): -0.976 0.241 ----- -0.918 -0.802 0.054 RESID 24 (K): 1.647 0.240 0.348 -0.573 0.213 0.560 RESID 25 (A): 1.728 0.023 -1.483 -0.646 -0.603 0.053 RESID 26 (E): 2.752 0.090 -1.391 -1.196 -0.690 0.158 RESID 27 (A): 0.269 0.412 0.689 -1.036 -1.309 0.547 RESID 28 (R): 1.766 0.418 -2.538 -3.139 -3.042 -0.286 RESID 29 (R): 4.592 -0.311 ----- -0.010 -1.279 0.284 RESID 30 (N): 1.356 0.069 -1.682 -0.759 -2.410 0.742 RESID 31 (R): 1.982 0.241 -0.975 -0.502 -1.121 -0.161 RESID 32 (L): -0.687 0.211 1.364 -1.553 -0.393 0.373 RESID 33 (L): 6.023 0.063 -1.240 -1.105 0.547 1.616 RESID 34 (G): 0.784 ----- -1.381 -0.011 ----- 0.424 RESID 35 (E): 2.814 -0.134 1.377 1.815 -0.624 0.613 RESID 36 (W): 3.641 0.140 0.243 -0.101 -3.304 0.976 RESID 37 (A): 2.080 0.526 -1.561 -0.573 1.584 0.809 RESID 38 (A): -1.174 -0.056 -0.401 -0.367 -0.616 0.411 RESID 39 (G): 0.245 ----- 1.912 0.573 ----- -0.098 RESID 40 (L): 5.723 -0.188 0.893 1.480 -1.251 0.182 RESID 41 (L): 1.704 0.207 -1.950 -2.310 -0.301 -0.082 RESID 42 (G): 6.179 ----- -0.913 0.851 ----- 0.452 RESID 43 (K): -1.286 0.312 -0.519 -1.306 1.010 0.507 RESID 44 (T): 5.555 0.375 -0.407 -1.968 -0.215 0.854 RESID 45 (G): -0.996 ----- 0.296 0.714 ----- 0.473 RESID 46 (D): 4.950 0.099 -0.427 0.292 -0.570 0.641 RESID 47 (D): 0.492 0.213 ----- -1.511 -0.717 0.485 RESID 48 (A): 1.495 -0.065 ----- -1.016 -2.058 -0.213 RESID 49 (R): 1.746 0.067 ----- -0.355 -0.723 0.313 RESID 50 (A): -1.456 0.158 ----- -0.861 -0.801 0.134 RESID 51 (Y): 0.340 0.200 1.351 -0.438 -0.560 -0.052 RESID 52 (A): 3.832 -0.163 -0.658 0.355 -1.528 0.829 RESID 53 (L): 1.163 0.173 -1.051 -0.854 -0.462 0.210 RESID 54 (T): -1.122 0.238 ----- -1.303 ----- 0.485 RESID 55 (V): 4.324 -0.246 ----- 1.085 -3.272 0.008 RESID 56 (V): -0.392 0.452 ----- -2.858 1.213 -0.120 RESID 57 (T): -3.204 0.621 ----- -4.450 1.443 -1.126 RESID 58 (S): 1.640 0.351 ----- -1.785 0.718 0.311 RESID 59 (D): 6.232 0.449 ----- -2.557 0.454 0.076 RESID 60 (F): ----- -0.362 ----- 0.418 -4.534 ----- RESID 63 (P): ----- 0.193 ----- 0.011 -0.694 ----- RESID 64 (G): 2.704 ----- ----- -1.035 ----- 0.141 RESID 65 (D): 4.032 0.471 ----- -0.467 0.194 -0.014 RESID 67 (D): 2.254 -0.372 ----- 1.687 -3.258 -0.294 RESID 68 (V): 1.541 0.023 ----- 1.054 -0.565 0.339 RESID 69 (F): -0.306 -0.000 ----- -0.101 -0.482 0.097 RESID 70 (R): -1.184 -0.016 0.167 0.269 0.084 0.663 RESID 71 (K): 1.398 0.118 -2.486 -0.730 -0.445 0.134 RESID 72 (L): -1.276 -0.023 -1.046 -1.011 -0.292 -0.258 RESID 73 (A): 1.460 -0.223 1.583 -0.133 -1.670 0.841 RESID 74 (A): 1.012 0.143 1.173 -0.348 -0.905 -0.022 RESID 75 (D): 0.758 -0.160 -0.348 -0.225 -2.794 0.790 RESID 76 (L): -4.062 0.075 -0.912 -0.212 1.114 0.341 RESID 77 (E): 2.698 0.277 -0.434 0.846 0.018 -0.087 RESID 78 (G): 5.153 ----- -1.484 -0.525 ----- 0.920 RESID 79 (K): 0.847 0.236 -0.190 -0.870 -1.053 0.504 RESID 80 (A): -0.576 0.192 -1.582 -0.596 0.192 0.303 RESID 81 (D): -3.490 0.129 ----- -2.626 -0.699 -0.337 RESID 82 (E): -1.348 -0.169 -1.370 -0.557 -1.061 0.024 RESID 83 (E): 2.627 0.007 1.403 0.588 -1.071 -0.044 RESID 84 (T): 5.538 -0.191 0.378 0.660 -4.692 0.747 RESID 85 (I): -0.099 0.070 -3.024 -0.916 0.505 -0.272 RESID 86 (R): 0.809 0.114 ----- 0.483 -0.784 0.618 RESID 87 (A): -1.676 0.267 ----- -1.173 -0.899 0.464 RESID 88 (K): 4.801 0.244 ----- -2.652 -1.717 0.085 RESID 89 (M): -1.474 -0.178 ----- 0.763 -0.344 0.601 RESID 90 (V): 1.492 0.397 0.032 -1.173 0.182 -0.699 RESID 91 (E): 8.101 -0.259 0.901 -0.019 1.876 0.327 RESID 92 (L): -1.898 -0.054 -0.851 0.526 -2.367 1.313 RESID 93 (R): 2.185 -0.131 -2.287 1.241 -0.394 -0.275 RESID 94 (A): 1.903 0.042 0.358 -0.404 -1.321 -0.195 RESID 95 (T): 3.111 -0.023 -1.158 -0.609 -0.322 0.200 RESID 96 (A): 1.140 -0.194 -1.388 -0.087 0.353 0.925 RESID 97 (R): -0.371 -0.235 -1.802 0.081 -0.343 0.158 RESID 98 (E): -2.305 0.024 0.224 -0.340 -0.393 -0.075 RESID 99 (Q): 2.216 0.113 1.186 0.627 -1.175 0.124 RESID 100 (I): 0.758 0.111 0.131 -0.926 -1.885 0.856 RESID 101 (I): 0.287 0.341 -1.906 0.300 0.425 0.582 RESID 102 (S): 1.150 0.343 -1.550 -1.081 -0.263 -0.210 RESID 103 (E): 2.456 0.056 -1.951 -0.653 -0.520 -0.011 DATA CS_STAT_INFO N RMS: 2.774 ppm Count: 93 Average Difference: -1.457 +/- 2.374 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 89 Average Difference: -0.109 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 1.296 ppm Count: 64 Average Difference: 0.494 +/- 1.207 ppm DATA CS_STAT_INFO CA RMS: 1.218 ppm Count: 95 Average Difference: 0.563 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 1.433 ppm Count: 88 Average Difference: 0.668 +/- 1.274 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 93 Average Difference: -0.235 +/- 0.437 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 123.910 -1.362 RESID 4 (F): HA 4.683 4.683 4.722 -0.039 RESID 4 (F): CA 57.607 57.607 57.872 -0.265 RESID 4 (F): CB 38.895 38.895 40.044 -1.149 RESID 4 (F): H 8.328 8.328 7.852 0.476 RESID 7 (R): N 121.962 121.962 118.017 3.945 RESID 7 (R): HA 4.256 4.256 4.648 -0.392 RESID 7 (R): C 176.683 176.683 177.257 -0.574 RESID 7 (R): CA 57.087 57.087 56.476 0.611 RESID 7 (R): CB 29.362 29.362 30.516 -1.154 RESID 7 (R): H 8.321 8.321 8.497 -0.176 RESID 8 (E): N 121.095 121.095 121.159 -0.064 RESID 8 (E): HA 4.251 4.251 4.116 0.135 RESID 8 (E): C 176.964 176.964 177.616 -0.652 RESID 8 (E): CA 56.933 56.933 58.972 -2.039 RESID 8 (E): CB 28.855 28.855 29.677 -0.822 RESID 8 (E): H 8.388 8.388 7.898 0.490 RESID 9 (R): N 121.310 121.310 115.419 5.891 RESID 9 (R): HA 4.340 4.340 4.436 -0.096 RESID 9 (R): C 176.563 176.563 174.423 2.140 RESID 9 (R): CA 56.413 56.413 54.618 1.795 RESID 9 (R): CB 29.669 29.669 30.092 -0.423 RESID 9 (R): H 8.268 8.268 8.411 -0.143 RESID 10 (A): N 124.224 124.224 121.520 2.704 RESID 10 (A): HA 4.318 4.318 4.492 -0.174 RESID 10 (A): C 178.129 178.129 176.775 1.354 RESID 10 (A): CA 52.947 52.947 51.105 1.842 RESID 10 (A): CB 17.756 17.756 20.322 -2.566 RESID 10 (A): H 8.222 8.222 7.073 1.149 RESID 11 (H): N 118.081 118.081 118.916 -0.835 RESID 11 (H): HA 4.699 4.699 4.284 0.415 RESID 11 (H): C 175.013 175.013 175.861 -0.848 RESID 11 (H): CA 56.255 56.255 59.248 -2.993 RESID 11 (H): CB 28.767 28.767 28.276 0.491 RESID 11 (H): H 8.486 8.486 8.862 -0.376 RESID 12 (E): N 121.492 121.492 118.938 2.554 RESID 12 (E): HA 4.278 4.278 4.540 -0.262 RESID 12 (E): C 176.808 176.808 176.312 0.496 RESID 12 (E): CA 57.621 57.621 57.190 0.431 RESID 12 (E): CB 28.853 28.853 30.482 -1.629 RESID 12 (E): H 8.370 8.370 8.052 0.318 RESID 13 (A): N 123.583 123.583 120.899 2.684 RESID 13 (A): HA 4.304 4.304 4.578 -0.274 RESID 13 (A): C 178.197 178.197 178.173 0.024 RESID 13 (A): CA 54.051 54.051 52.662 1.389 RESID 13 (A): CB 17.788 17.788 19.612 -1.824 RESID 13 (A): H 8.426 8.426 8.046 0.380 RESID 14 (K): N 119.772 119.772 119.841 -0.069 RESID 14 (K): HA 4.218 4.218 3.809 0.409 RESID 14 (K): C 176.757 176.757 177.213 -0.456 RESID 14 (K): CA 57.110 57.110 58.682 -1.572 RESID 14 (K): CB 31.743 31.743 31.846 -0.103 RESID 14 (K): H 8.073 8.073 8.494 -0.421 RESID 15 (F): N 118.073 118.073 115.745 2.328 RESID 15 (F): HA 4.444 4.444 4.403 0.041 RESID 15 (F): C 175.635 175.635 177.921 -2.286 RESID 15 (F): CA 59.001 59.001 60.866 -1.865 RESID 15 (F): CB 38.491 38.491 38.666 -0.175 RESID 15 (F): H 7.926 7.926 7.910 0.016 RESID 16 (A): N 122.453 122.453 120.724 1.729 RESID 16 (A): HA 4.306 4.306 4.086 0.220 RESID 16 (A): C 177.641 177.641 178.974 -1.333 RESID 16 (A): CA 53.052 53.052 54.476 -1.424 RESID 16 (A): CB 18.021 18.021 18.370 -0.349 RESID 16 (A): H 8.137 8.137 8.436 -0.299 RESID 17 (H): N 115.587 115.587 115.685 -0.098 RESID 17 (H): HA 4.825 4.825 4.426 0.399 RESID 17 (H): CA 55.095 55.095 57.280 -2.185 RESID 17 (H): CB 28.958 28.958 30.136 -1.178 RESID 17 (H): H 8.051 8.051 8.022 0.029 RESID 18 (D): N 121.432 121.432 116.235 5.197 RESID 18 (D): HA 4.790 4.790 4.339 0.451 RESID 18 (D): CA 53.582 53.582 55.935 -2.353 RESID 18 (D): CB 40.787 40.787 40.208 0.579 RESID 18 (D): H 7.913 7.913 8.086 -0.173 RESID 19 (A): N 126.983 126.983 121.682 5.301 RESID 19 (A): HA 4.296 4.296 3.765 0.531 RESID 19 (A): CA 54.047 54.047 54.526 -0.479 RESID 19 (A): CB 17.859 17.859 17.296 0.563 RESID 19 (A): H 8.599 8.599 8.709 -0.110 RESID 20 (E): N 119.997 119.997 120.385 -0.388 RESID 20 (E): HA 4.329 4.329 4.138 0.191 RESID 20 (E): CA 58.378 58.378 59.151 -0.774 RESID 20 (E): CB 28.877 28.877 29.582 -0.705 RESID 20 (E): H 8.377 8.377 7.982 0.395 RESID 21 (L): N 122.484 122.484 120.196 2.288 RESID 21 (L): HA 4.163 4.163 4.340 -0.177 RESID 21 (L): CA 57.125 57.125 58.398 -1.273 RESID 21 (L): CB 41.030 41.030 41.675 -0.645 RESID 21 (L): H 8.117 8.117 8.134 -0.017 RESID 22 (N): N 117.879 117.879 118.253 -0.374 RESID 22 (N): HA 4.692 4.692 4.397 0.295 RESID 22 (N): CA 56.338 56.338 56.847 -0.509 RESID 22 (N): CB 40.138 40.138 37.494 2.644 RESID 22 (N): H 8.507 8.507 8.476 0.031 RESID 23 (F): N 121.096 121.096 119.300 1.796 RESID 23 (F): HA 4.463 4.463 4.380 0.083 RESID 23 (F): CA 60.239 60.239 60.299 -0.060 RESID 23 (F): CB 38.032 38.032 39.345 -1.313 RESID 23 (F): H 8.465 8.465 7.963 0.502 RESID 24 (K): N 120.580 120.580 119.308 1.272 RESID 24 (K): HA 4.171 4.171 3.900 0.271 RESID 24 (K): C 179.309 179.309 178.388 0.921 RESID 24 (K): CA 59.041 59.041 58.966 0.075 RESID 24 (K): CB 32.387 32.387 32.481 -0.094 RESID 24 (K): H 8.427 8.427 7.668 0.759 RESID 25 (A): N 123.682 123.682 122.246 1.436 RESID 25 (A): HA 4.121 4.121 4.011 0.110 RESID 25 (A): C 178.243 178.243 179.364 -1.121 RESID 25 (A): CA 54.465 54.465 55.227 -0.762 RESID 25 (A): CB 17.699 17.699 18.433 -0.734 RESID 25 (A): H 8.768 8.768 8.709 0.059 RESID 26 (E): N 122.051 122.051 118.408 3.643 RESID 26 (E): HA 4.021 4.021 3.970 0.051 RESID 26 (E): C 177.265 177.265 178.595 -1.330 RESID 26 (E): CA 58.461 58.461 59.404 -0.943 RESID 26 (E): CB 28.762 28.762 28.953 -0.191 RESID 26 (E): H 8.532 8.532 8.751 -0.219 RESID 27 (A): N 122.124 122.124 122.651 -0.527 RESID 27 (A): HA 4.325 4.325 4.149 0.176 RESID 27 (A): C 180.552 180.552 179.652 0.900 RESID 27 (A): CA 54.169 54.169 54.432 -0.263 RESID 27 (A): CB 17.109 17.109 18.337 -1.228 RESID 27 (A): H 8.048 8.048 7.438 0.610 RESID 28 (R): N 120.501 120.501 119.871 0.630 RESID 28 (R): HA 4.412 4.412 3.977 0.435 RESID 28 (R): C 176.309 176.309 178.443 -2.134 RESID 28 (R): CA 55.969 55.969 59.105 -3.136 RESID 28 (R): CB 26.915 26.915 29.941 -3.026 RESID 28 (R): H 8.046 8.046 7.943 0.103 RESID 29 (R): N 122.842 122.842 117.302 5.540 RESID 29 (R): HA 3.698 3.698 3.891 -0.193 RESID 29 (R): CA 59.416 59.416 60.037 -0.621 RESID 29 (R): CB 28.148 28.148 29.515 -1.367 RESID 29 (R): H 8.908 8.908 8.656 0.252 RESID 30 (N): N 120.150 120.150 118.734 1.416 RESID 30 (N): HA 4.634 4.634 4.488 0.146 RESID 30 (N): C 175.888 175.888 177.276 -1.388 RESID 30 (N): CA 55.407 55.407 55.659 -0.252 RESID 30 (N): CB 35.935 35.935 37.681 -1.746 RESID 30 (N): H 8.402 8.402 7.701 0.701 RESID 31 (R): N 123.400 123.400 121.584 1.816 RESID 31 (R): HA 4.282 4.282 4.072 0.210 RESID 31 (R): C 177.804 177.804 178.597 -0.793 RESID 31 (R): CA 58.950 58.950 59.476 -0.526 RESID 31 (R): CB 29.121 29.121 30.154 -1.033 RESID 31 (R): H 7.996 7.996 8.255 -0.259 RESID 32 (L): N 119.872 119.872 118.333 1.539 RESID 32 (L): HA 4.291 4.291 4.302 -0.011 RESID 32 (L): C 180.602 180.602 179.570 1.032 RESID 32 (L): CA 57.246 57.246 57.621 -0.375 RESID 32 (L): CB 41.170 41.170 41.453 -0.283 RESID 32 (L): H 8.742 8.742 8.277 0.465 RESID 33 (L): N 124.468 124.468 119.752 4.716 RESID 33 (L): HA 4.301 4.301 4.296 0.005 RESID 33 (L): C 177.992 177.992 179.003 -1.011 RESID 33 (L): CA 57.015 57.015 57.351 -0.336 RESID 33 (L): CB 42.239 42.239 41.569 0.670 RESID 33 (L): H 9.249 9.249 7.424 1.825 RESID 34 (G): N 109.045 109.045 107.527 1.518 RESID 34 (G): C 174.530 174.530 175.819 -1.289 RESID 34 (G): CA 47.447 47.447 47.789 -0.343 RESID 34 (G): H 8.873 8.873 8.514 0.359 RESID 35 (E): N 123.414 123.414 122.455 0.959 RESID 35 (E): HA 4.177 4.177 4.206 -0.029 RESID 35 (E): C 178.866 178.866 178.710 0.156 RESID 35 (E): CA 59.031 59.031 58.091 0.940 RESID 35 (E): CB 28.963 28.963 28.796 0.167 RESID 35 (E): H 8.920 8.920 8.366 0.554 RESID 36 (W): N 124.774 124.774 122.991 1.783 RESID 36 (W): HA 4.583 4.583 4.222 0.361 RESID 36 (W): C 177.618 177.618 177.697 -0.079 RESID 36 (W): CA 59.618 59.618 61.294 -1.676 RESID 36 (W): CB 26.594 26.594 29.382 -2.788 RESID 36 (W): H 8.510 8.510 7.816 0.694 RESID 37 (A): N 123.777 123.777 119.902 3.875 RESID 37 (A): HA 3.377 3.377 3.182 0.195 RESID 37 (A): C 177.427 177.427 179.081 -1.654 RESID 37 (A): CA 53.849 53.849 54.358 -0.509 RESID 37 (A): CB 19.046 19.046 17.696 1.350 RESID 37 (A): H 9.122 9.122 7.743 1.379 RESID 38 (A): N 119.259 119.259 119.982 -0.723 RESID 38 (A): HA 3.494 3.494 3.399 0.095 RESID 38 (A): C 178.670 178.670 179.040 -0.370 RESID 38 (A): CA 54.443 54.443 54.974 -0.531 RESID 38 (A): CB 17.689 17.689 18.061 -0.372 RESID 38 (A): H 8.772 8.772 8.098 0.674 RESID 39 (G): N 104.027 104.027 106.062 -2.035 RESID 39 (G): C 177.232 177.232 176.720 0.512 RESID 39 (G): CA 46.422 46.422 46.848 -0.426 RESID 39 (G): H 7.733 7.733 7.691 0.042 RESID 40 (L): N 125.448 125.448 121.267 4.181 RESID 40 (L): HA 4.085 4.085 3.871 0.214 RESID 40 (L): C 178.203 178.203 178.271 -0.068 RESID 40 (L): CA 56.718 56.718 56.224 0.494 RESID 40 (L): CB 41.339 41.339 41.813 -0.474 RESID 40 (L): H 7.492 7.492 6.885 0.607 RESID 41 (L): N 117.234 117.234 114.337 2.897 RESID 41 (L): HA 4.107 4.107 3.983 0.124 RESID 41 (L): C 176.119 176.119 177.550 -1.431 RESID 41 (L): CA 53.882 53.882 55.418 -1.536 RESID 41 (L): CB 41.653 41.653 41.686 -0.033 RESID 41 (L): H 7.676 7.676 7.634 0.042 RESID 42 (G): N 109.595 109.595 105.832 3.763 RESID 42 (G): C 173.775 173.775 175.110 -1.335 RESID 42 (G): CA 45.248 45.248 45.314 -0.066 RESID 42 (G): H 7.869 7.869 7.387 0.482 RESID 43 (K): N 119.965 119.965 120.588 -0.623 RESID 43 (K): HA 4.712 4.712 4.446 0.266 RESID 43 (K): C 175.246 175.246 176.354 -1.108 RESID 43 (K): CA 54.770 54.770 55.526 -0.756 RESID 43 (K): CB 33.771 33.771 33.394 0.377 RESID 43 (K): H 8.079 8.079 7.785 0.294 RESID 44 (T): N 114.199 114.199 110.310 3.889 RESID 44 (T): HA 4.749 4.749 4.458 0.291 RESID 44 (T): C 174.392 174.392 175.198 -0.806 RESID 44 (T): CA 58.992 58.992 60.683 -1.691 RESID 44 (T): CB 71.762 71.762 72.129 -0.367 RESID 44 (T): H 8.934 8.934 8.044 0.890 RESID 45 (G): N 109.657 109.657 111.084 -1.427 RESID 45 (G): C 175.330 175.330 174.127 1.203 RESID 45 (G): CA 46.145 46.145 47.287 -1.142 RESID 45 (G): H 8.862 8.862 8.628 0.234 RESID 46 (D): N 128.403 128.403 121.477 6.926 RESID 46 (D): HA 4.533 4.533 4.783 -0.250 RESID 46 (D): C 177.343 177.343 177.406 -0.063 RESID 46 (D): CA 56.485 56.485 54.267 2.218 RESID 46 (D): CB 39.878 39.878 42.085 -2.207 RESID 46 (D): H 9.283 9.283 7.976 1.307 RESID 47 (D): N 121.367 121.367 122.244 -0.877 RESID 47 (D): HA 4.636 4.636 4.369 0.267 RESID 47 (D): CA 56.140 56.140 57.815 -1.675 RESID 47 (D): CB 39.976 39.976 41.106 -1.130 RESID 47 (D): H 8.488 8.488 8.031 0.457 RESID 48 (A): N 123.210 123.210 121.764 1.446 RESID 48 (A): HA 3.917 3.917 3.924 -0.007 RESID 48 (A): CA 54.047 54.047 55.467 -1.420 RESID 48 (A): CB 16.642 16.642 18.602 -1.960 RESID 48 (A): H 7.235 7.235 7.917 -0.682 RESID 49 (R): N 120.088 120.088 119.351 0.737 RESID 49 (R): HA 4.108 4.108 4.010 0.098 RESID 49 (R): CA 58.700 58.700 59.044 -0.344 RESID 49 (R): CB 29.565 29.565 30.107 -0.542 RESID 49 (R): H 7.777 7.777 8.158 -0.381 RESID 50 (A): N 120.988 120.988 122.296 -1.308 RESID 50 (A): HA 4.191 4.191 4.027 0.164 RESID 50 (A): CA 54.083 54.083 55.112 -1.029 RESID 50 (A): CB 17.279 17.279 18.082 -0.803 RESID 50 (A): H 8.350 8.350 8.260 0.090 RESID 51 (Y): N 119.264 119.264 119.950 -0.686 RESID 51 (Y): HA 4.201 4.201 4.029 0.172 RESID 51 (Y): C 178.335 178.335 177.440 0.895 RESID 51 (Y): CA 61.087 61.087 61.501 -0.414 RESID 51 (Y): CB 37.840 37.840 38.363 -0.523 RESID 51 (Y): H 8.054 8.054 8.013 0.041 RESID 52 (A): N 124.002 124.002 119.095 4.907 RESID 52 (A): HA 3.867 3.867 4.146 -0.279 RESID 52 (A): C 178.352 178.352 178.271 0.081 RESID 52 (A): CA 55.070 55.070 54.415 0.655 RESID 52 (A): CB 16.835 16.835 18.755 -1.920 RESID 52 (A): H 8.611 8.611 8.124 0.487 RESID 53 (L): N 116.323 116.323 115.348 0.975 RESID 53 (L): HA 4.284 4.284 4.415 -0.131 RESID 53 (L): C 177.452 177.452 179.005 -1.553 RESID 53 (L): CA 55.862 55.862 55.964 -0.102 RESID 53 (L): CB 41.275 41.275 42.593 -1.318 RESID 53 (L): H 7.591 7.591 7.700 -0.109 RESID 54 (T): N 110.782 110.782 116.320 -5.538 RESID 54 (T): HA 4.392 4.392 4.107 0.285 RESID 54 (T): CA 62.390 62.390 65.487 -3.097 RESID 54 (T): H 7.947 7.947 8.093 -0.146 RESID 55 (V): N 123.763 123.763 119.904 3.859 RESID 55 (V): HA 3.882 3.882 4.004 -0.122 RESID 55 (V): CA 62.744 62.744 62.066 0.678 RESID 55 (V): CB 29.871 29.871 31.956 -2.085 RESID 55 (V): H 7.171 7.171 7.903 -0.732 RESID 56 (V): N 118.917 118.917 121.176 -2.259 RESID 56 (V): HA 4.390 4.390 3.948 0.442 RESID 56 (V): CA 60.780 60.780 63.804 -3.024 RESID 56 (V): CB 33.490 33.490 31.826 1.663 RESID 56 (V): H 7.409 7.409 7.309 0.100 RESID 57 (T): N 115.599 115.599 116.648 -1.049 RESID 57 (T): HA 4.532 4.532 3.990 0.542 RESID 57 (T): CA 60.614 60.614 64.163 -3.549 RESID 57 (T): CB 68.892 68.892 68.613 0.279 RESID 57 (T): H 7.916 7.916 8.719 -0.803 RESID 58 (S): N 120.007 120.007 118.026 1.981 RESID 58 (S): HA 4.547 4.547 4.646 -0.099 RESID 58 (S): CA 57.770 57.770 58.367 -0.597 RESID 58 (S): CB 63.162 63.162 62.738 0.424 RESID 58 (S): H 8.580 8.580 7.501 1.079 RESID 59 (D): N 122.731 122.731 122.808 -0.077 RESID 59 (D): HA 4.690 4.690 4.906 -0.216 RESID 59 (D): CA 53.456 53.456 53.336 0.120 RESID 59 (D): CB 40.748 40.748 42.882 -2.134 RESID 59 (D): H 8.399 8.399 7.752 0.647 RESID 60 (F): HA 4.168 4.168 4.408 -0.240 RESID 60 (F): CA 60.054 60.054 60.054 -0.000 RESID 60 (F): CB 35.813 35.813 39.895 -4.082 RESID 63 (P): HA 4.596 4.596 4.472 0.124 RESID 63 (P): CA 62.948 62.948 62.980 -0.032 RESID 63 (P): CB 31.527 31.527 32.388 -0.861 RESID 64 (G): N 110.688 110.688 111.194 -0.506 RESID 64 (G): CA 44.670 44.670 44.837 -0.167 RESID 64 (G): H 8.725 8.725 8.265 0.460 RESID 65 (D): N 122.028 122.028 122.093 -0.065 RESID 65 (D): HA 4.663 4.663 4.713 -0.050 RESID 65 (D): CA 55.765 55.765 53.824 1.941 RESID 65 (D): CB 40.462 40.462 42.218 -1.756 RESID 65 (D): H 8.649 8.649 8.200 0.450 RESID 67 (D): N 120.095 120.095 117.991 2.104 RESID 67 (D): HA 4.581 4.581 4.427 0.154 RESID 67 (D): CA 56.553 56.553 56.776 -0.223 RESID 67 (D): CB 39.871 39.871 40.740 -0.869 RESID 67 (D): H 8.181 8.181 8.227 -0.046 RESID 68 (V): N 123.206 123.206 119.094 4.112 RESID 68 (V): HA 3.817 3.817 3.780 0.037 RESID 68 (V): CA 65.715 65.715 65.278 0.437 RESID 68 (V): CB 31.425 31.425 31.727 -0.302 RESID 68 (V): H 8.014 8.014 7.793 0.221 RESID 69 (F): N 120.318 120.318 120.624 -0.306 RESID 69 (F): HA 4.122 4.122 4.158 -0.036 RESID 69 (F): CA 61.742 61.742 61.870 -0.128 RESID 69 (F): CB 38.241 38.241 39.024 -0.783 RESID 69 (F): H 8.501 8.501 7.656 0.845 RESID 70 (R): N 117.820 117.820 118.236 -0.416 RESID 70 (R): HA 3.712 3.712 3.972 -0.260 RESID 70 (R): C 178.813 178.813 178.691 0.122 RESID 70 (R): CA 58.846 58.846 59.275 -0.429 RESID 70 (R): CB 29.782 29.782 29.865 -0.083 RESID 70 (R): H 8.598 8.598 7.862 0.736 RESID 71 (K): N 121.726 121.726 120.408 1.318 RESID 71 (K): HA 4.223 4.223 4.167 0.056 RESID 71 (K): C 177.020 177.020 178.486 -1.466 RESID 71 (K): CA 58.490 58.490 58.069 0.421 RESID 71 (K): CB 31.886 31.886 32.269 -0.383 RESID 71 (K): H 7.658 7.658 7.343 0.315 RESID 72 (L): N 119.355 119.355 120.307 -0.952 RESID 72 (L): HA 4.025 4.025 4.106 -0.081 RESID 72 (L): C 177.378 177.378 179.105 -1.727 RESID 72 (L): CA 56.986 56.986 58.290 -1.304 RESID 72 (L): CB 41.846 41.846 40.957 0.889 RESID 72 (L): H 8.173 8.173 8.491 -0.318 RESID 73 (A): N 121.169 121.169 120.829 0.340 RESID 73 (A): HA 3.732 3.732 3.880 -0.148 RESID 73 (A): C 179.644 179.644 178.404 1.240 RESID 73 (A): CA 53.824 53.824 54.653 -0.829 RESID 73 (A): CB 16.536 16.536 18.116 -1.580 RESID 73 (A): H 9.151 9.151 8.163 0.988 RESID 74 (A): N 119.383 119.383 119.642 -0.259 RESID 74 (A): HA 4.363 4.363 4.025 0.338 RESID 74 (A): C 179.752 179.752 180.171 -0.419 RESID 74 (A): CA 53.524 53.524 54.257 -0.733 RESID 74 (A): CB 17.644 17.644 18.463 -0.819 RESID 74 (A): H 7.379 7.379 7.556 -0.177 RESID 75 (D): N 120.226 120.226 120.685 -0.459 RESID 75 (D): HA 4.495 4.495 4.452 0.043 RESID 75 (D): C 177.704 177.704 177.825 -0.121 RESID 75 (D): CA 55.987 55.987 56.702 -0.715 RESID 75 (D): CB 38.944 38.944 40.882 -1.938 RESID 75 (D): H 8.474 8.474 8.111 0.363 RESID 76 (L): N 115.468 115.468 118.367 -2.899 RESID 76 (L): HA 4.392 4.392 4.340 0.052 RESID 76 (L): C 174.790 174.790 176.140 -1.350 RESID 76 (L): CA 52.624 52.624 53.647 -1.023 RESID 76 (L): CB 40.199 40.199 41.509 -1.310 RESID 76 (L): H 8.599 8.599 7.978 0.621 RESID 77 (E): N 124.833 124.833 121.880 2.953 RESID 77 (E): HA 4.340 4.340 4.014 0.326 RESID 77 (E): C 176.953 176.953 177.356 -0.403 RESID 77 (E): CA 58.311 58.311 57.729 0.582 RESID 77 (E): CB 28.615 28.615 29.232 -0.617 RESID 77 (E): H 7.115 7.115 7.483 -0.368 RESID 78 (G): N 118.193 118.193 114.140 4.053 RESID 78 (G): C 173.075 173.075 174.605 -1.530 RESID 78 (G): CA 45.105 45.105 45.707 -0.602 RESID 78 (G): H 9.371 9.371 8.675 0.696 RESID 79 (K): N 120.237 120.237 117.896 2.341 RESID 79 (K): HA 4.631 4.631 4.438 0.193 RESID 79 (K): C 175.050 175.050 175.052 -0.002 RESID 79 (K): CA 55.225 55.225 56.043 -0.818 RESID 79 (K): CB 34.062 34.062 35.513 -1.451 RESID 79 (K): H 8.799 8.799 8.338 0.461 RESID 80 (A): N 121.135 121.135 122.637 -1.502 RESID 80 (A): HA 4.864 4.864 4.637 0.227 RESID 80 (A): C 174.051 174.051 175.167 -1.116 RESID 80 (A): CA 50.871 50.871 51.870 -0.999 RESID 80 (A): CB 21.127 21.127 20.969 0.158 RESID 80 (A): H 8.126 8.126 7.784 0.342 RESID 81 (D): N 121.569 121.569 123.452 -1.883 RESID 81 (D): HA 4.868 4.868 4.628 0.240 RESID 81 (D): CA 50.969 50.969 53.139 -2.170 RESID 81 (D): CB 41.286 41.286 41.838 -0.552 RESID 81 (D): H 8.283 8.283 8.207 0.076 RESID 82 (E): N 120.044 120.044 121.690 -1.646 RESID 82 (E): HA 4.166 4.166 4.262 -0.096 RESID 82 (E): C 177.350 177.350 178.687 -1.337 RESID 82 (E): CA 60.218 60.218 60.657 -0.439 RESID 82 (E): CB 28.625 28.625 29.921 -1.296 RESID 82 (E): H 8.891 8.891 8.828 0.063 RESID 83 (E): N 119.348 119.348 116.980 2.368 RESID 83 (E): HA 4.147 4.147 4.113 0.034 RESID 83 (E): C 178.794 178.794 177.721 1.073 RESID 83 (E): CA 59.082 59.082 58.792 0.290 RESID 83 (E): CB 28.375 28.375 29.531 -1.156 RESID 83 (E): H 8.827 8.827 8.752 0.075 RESID 84 (T): N 119.678 119.678 111.497 8.181 RESID 84 (T): HA 4.131 4.131 4.489 -0.358 RESID 84 (T): C 176.165 176.165 175.879 0.286 RESID 84 (T): CA 66.422 66.422 63.851 2.571 RESID 84 (T): CB 65.645 65.645 70.293 -4.648 RESID 84 (T): H 8.552 8.552 7.630 0.922 RESID 85 (I): N 123.677 123.677 124.348 -0.671 RESID 85 (I): HA 3.819 3.819 3.809 0.010 RESID 85 (I): C 174.809 174.809 177.642 -2.833 RESID 85 (I): CA 65.583 65.583 66.528 -0.945 RESID 85 (I): CB 38.490 38.490 38.020 0.470 RESID 85 (I): H 8.571 8.571 8.680 -0.109 RESID 86 (R): N 119.556 119.556 119.229 0.327 RESID 86 (R): HA 4.171 4.171 4.116 0.055 RESID 86 (R): CA 59.619 59.619 59.052 0.567 RESID 86 (R): CB 28.858 28.858 29.634 -0.776 RESID 86 (R): H 9.093 9.093 8.404 0.689 RESID 87 (A): N 121.431 121.431 122.827 -1.396 RESID 87 (A): HA 4.288 4.288 4.003 0.285 RESID 87 (A): CA 54.155 54.155 55.427 -1.272 RESID 87 (A): CB 17.072 17.072 17.997 -0.925 RESID 87 (A): H 8.206 8.206 7.880 0.326 RESID 88 (K): N 122.850 122.850 117.941 4.909 RESID 88 (K): HA 3.982 3.982 3.813 0.169 RESID 88 (K): CA 55.873 55.873 58.087 -2.214 RESID 88 (K): CB 29.823 29.823 31.375 -1.552 RESID 88 (K): H 8.145 8.145 8.066 0.079 RESID 89 (M): N 118.786 118.786 120.901 -2.115 RESID 89 (M): HA 3.810 3.810 3.970 -0.160 RESID 89 (M): CA 60.096 60.096 59.434 0.662 RESID 89 (M): CB 32.329 32.329 32.724 -0.395 RESID 89 (M): H 8.468 8.468 8.306 0.163 RESID 90 (V): N 120.770 120.770 119.345 1.425 RESID 90 (V): HA 3.827 3.827 3.623 0.204 RESID 90 (V): C 178.017 178.017 178.784 -0.767 RESID 90 (V): CA 65.625 65.625 66.660 -1.035 RESID 90 (V): CB 31.739 31.739 30.918 0.821 RESID 90 (V): H 7.504 7.504 8.209 -0.705 RESID 91 (E): N 124.409 124.409 117.323 7.086 RESID 91 (E): HA 3.788 3.788 4.156 -0.368 RESID 91 (E): C 177.612 177.612 177.592 0.020 RESID 91 (E): CA 58.414 58.414 58.066 0.348 RESID 91 (E): CB 31.444 31.444 28.439 3.005 RESID 91 (E): H 8.486 8.486 8.454 0.032 RESID 92 (L): N 114.680 114.680 118.500 -3.820 RESID 92 (L): HA 4.390 4.390 4.483 -0.093 RESID 92 (L): C 177.928 177.928 178.719 -0.791 RESID 92 (L): CA 55.634 55.634 55.974 -0.340 RESID 92 (L): CB 40.341 40.341 42.514 -2.173 RESID 92 (L): H 8.823 8.823 7.213 1.610 RESID 93 (R): N 123.603 123.603 120.982 2.621 RESID 93 (R): HA 3.943 3.943 4.061 -0.118 RESID 93 (R): C 176.350 176.350 178.581 -2.231 RESID 93 (R): CA 59.581 59.581 58.460 1.121 RESID 93 (R): CB 28.903 28.903 29.433 -0.530 RESID 93 (R): H 7.690 7.690 8.118 -0.428 RESID 94 (A): N 122.480 122.480 120.109 2.371 RESID 94 (A): HA 4.261 4.261 4.291 -0.030 RESID 94 (A): C 179.805 179.805 179.268 0.537 RESID 94 (A): CA 54.529 54.529 54.753 -0.224 RESID 94 (A): CB 16.936 16.936 18.194 -1.258 RESID 94 (A): H 7.269 7.269 7.445 -0.176 RESID 95 (T): N 116.936 116.936 115.105 1.831 RESID 95 (T): HA 4.045 4.045 3.935 0.110 RESID 95 (T): C 175.007 175.007 176.527 -1.520 RESID 95 (T): CA 65.569 65.569 66.495 -0.926 RESID 95 (T): CB 68.334 68.334 68.637 -0.303 RESID 95 (T): H 8.282 8.282 7.844 0.438 RESID 96 (A): N 124.095 124.095 123.169 0.926 RESID 96 (A): HA 3.862 3.862 4.058 -0.196 RESID 96 (A): C 178.184 178.184 179.297 -1.113 RESID 96 (A): CA 54.749 54.749 55.144 -0.395 RESID 96 (A): CB 18.770 18.770 18.174 0.596 RESID 96 (A): H 8.681 8.681 8.177 0.504 RESID 97 (R): N 117.328 117.328 117.105 0.223 RESID 97 (R): HA 3.786 3.786 4.053 -0.267 RESID 97 (R): C 176.770 176.770 178.378 -1.608 RESID 97 (R): CA 59.561 59.561 59.248 0.313 RESID 97 (R): CB 29.616 29.616 30.123 -0.507 RESID 97 (R): H 8.070 8.070 7.732 0.338 RESID 98 (E): N 118.245 118.245 116.898 1.347 RESID 98 (E): HA 4.115 4.115 4.326 -0.211 RESID 98 (E): C 178.865 178.865 177.839 1.026 RESID 98 (E): CA 58.489 58.489 57.884 0.605 RESID 98 (E): CB 28.512 28.512 30.199 -1.687 RESID 98 (E): H 7.855 7.855 7.937 -0.082 RESID 99 (Q): N 119.735 119.735 118.520 1.215 RESID 99 (Q): HA 4.171 4.171 4.194 -0.023 RESID 99 (Q): C 178.146 178.146 178.511 -0.365 RESID 99 (Q): CA 58.245 58.245 58.277 -0.032 RESID 99 (Q): CB 27.094 27.094 29.178 -2.084 RESID 99 (Q): H 8.312 8.312 7.919 0.393 RESID 100 (I): N 119.864 119.864 121.947 -2.083 RESID 100 (I): HA 3.950 3.950 3.867 0.083 RESID 100 (I): C 178.315 178.315 178.274 0.041 RESID 100 (I): CA 61.604 61.604 64.234 -2.630 RESID 100 (I): CB 35.496 35.496 36.571 -1.075 RESID 100 (I): H 8.445 8.445 8.076 0.369 RESID 101 (I): N 120.514 120.514 116.321 4.193 RESID 101 (I): HA 4.012 4.012 3.859 0.153 RESID 101 (I): C 177.006 177.006 177.615 -0.609 RESID 101 (I): CA 62.977 62.977 62.411 0.566 RESID 101 (I): CB 36.661 36.661 36.270 0.390 RESID 101 (I): H 8.329 8.329 8.214 0.115 RESID 102 (S): N 116.172 116.172 114.857 1.315 RESID 102 (S): HA 4.562 4.562 4.352 0.210 RESID 102 (S): C 173.845 173.845 175.336 -1.491 RESID 102 (S): CA 59.502 59.502 59.891 -0.389 RESID 102 (S): CB 63.012 63.012 63.174 -0.162 RESID 102 (S): H 7.882 7.882 7.957 -0.075 RESID 103 (E): N 122.642 122.642 119.104 3.538 RESID 103 (E): HA 4.440 4.440 4.283 0.157 RESID 103 (E): C 175.095 175.095 176.550 -1.455 RESID 103 (E): CA 55.628 55.628 56.633 -1.005 RESID 103 (E): CB 29.813 29.813 30.343 -0.530 RESID 103 (E): H 7.735 7.735 7.951 -0.216 N HA C CA CB H RESID 7 (R): 3.945 -0.392 -0.574 0.611 -1.154 -0.176 RESID 8 (E): -0.064 0.135 -0.652 -2.039 -0.822 0.490 RESID 9 (R): 5.891 -0.096 2.140 1.795 -0.423 -0.143 RESID 10 (A): 2.704 -0.174 1.354 1.842 -2.566 1.149 RESID 11 (H): -0.835 0.415 -0.848 -2.993 0.491 -0.376 RESID 12 (E): 2.554 -0.262 0.496 0.431 -1.629 0.318 RESID 13 (A): 2.684 -0.274 0.024 1.389 -1.824 0.380 RESID 14 (K): -0.069 0.409 -0.456 -1.572 -0.103 -0.421 RESID 15 (F): 2.328 0.041 -2.286 -1.865 -0.175 0.016 RESID 16 (A): 1.729 0.220 -1.333 -1.424 -0.349 -0.299 RESID 17 (H): -0.098 0.399 ----- -2.185 -1.178 0.029 RESID 18 (D): 5.197 0.451 ----- -2.353 0.579 -0.173 RESID 19 (A): 5.301 0.531 ----- -0.479 0.563 -0.110 RESID 20 (E): -0.388 0.191 ----- -0.774 -0.705 0.395 RESID 21 (L): 2.288 -0.177 ----- -1.273 -0.645 -0.017 RESID 22 (N): -0.374 0.295 ----- -0.509 2.644 0.031 RESID 23 (F): 1.796 0.083 ----- -0.060 -1.313 0.502 RESID 24 (K): 1.272 0.271 0.921 0.075 -0.094 0.759 RESID 25 (A): 1.436 0.110 -1.121 -0.762 -0.734 0.059 RESID 26 (E): 3.643 0.051 -1.330 -0.943 -0.191 -0.219 RESID 27 (A): -0.527 0.176 0.900 -0.263 -1.228 0.610 RESID 28 (R): 0.630 0.435 -2.134 -3.136 -3.026 0.103 RESID 29 (R): 5.540 -0.193 ----- -0.621 -1.367 0.252 RESID 30 (N): 1.416 0.146 -1.388 -0.252 -1.746 0.701 RESID 31 (R): 1.816 0.210 -0.793 -0.526 -1.033 -0.259 RESID 32 (L): 1.539 -0.011 1.032 -0.375 -0.283 0.465 RESID 33 (L): 4.716 0.005 -1.011 -0.336 0.670 1.825 RESID 34 (G): 1.518 ----- -1.289 -0.343 ----- 0.359 RESID 35 (E): 0.959 -0.029 0.156 0.940 0.167 0.554 RESID 36 (W): 1.783 0.361 -0.079 -1.676 -2.788 0.694 RESID 37 (A): 3.875 0.195 -1.654 -0.509 1.350 1.379 RESID 38 (A): -0.723 0.095 -0.370 -0.531 -0.372 0.674 RESID 39 (G): -2.035 ----- 0.512 -0.426 ----- 0.042 RESID 40 (L): 4.181 0.214 -0.068 0.494 -0.474 0.607 RESID 41 (L): 2.897 0.124 -1.431 -1.536 -0.033 0.042 RESID 42 (G): 3.763 ----- -1.335 -0.066 ----- 0.482 RESID 43 (K): -0.623 0.266 -1.108 -0.756 0.377 0.294 RESID 44 (T): 3.889 0.291 -0.806 -1.691 -0.367 0.890 RESID 45 (G): -1.427 ----- 1.203 -1.142 ----- 0.234 RESID 46 (D): 6.926 -0.250 -0.063 2.218 -2.207 1.307 RESID 47 (D): -0.877 0.267 ----- -1.675 -1.130 0.457 RESID 48 (A): 1.446 -0.007 ----- -1.420 -1.960 -0.682 RESID 49 (R): 0.737 0.098 ----- -0.344 -0.542 -0.381 RESID 50 (A): -1.308 0.164 ----- -1.029 -0.803 0.090 RESID 51 (Y): -0.686 0.172 0.895 -0.414 -0.523 0.041 RESID 52 (A): 4.907 -0.279 0.081 0.655 -1.920 0.487 RESID 53 (L): 0.975 -0.131 -1.553 -0.102 -1.318 -0.109 RESID 54 (T): -5.538 0.285 ----- -3.097 ----- -0.146 RESID 55 (V): 3.859 -0.122 ----- 0.678 -2.085 -0.732 RESID 56 (V): -2.259 0.442 ----- -3.024 1.663 0.100 RESID 57 (T): -1.049 0.542 ----- -3.549 0.279 -0.803 RESID 58 (S): 1.981 -0.099 ----- -0.597 0.424 1.079 RESID 59 (D): -0.077 -0.216 ----- 0.120 -2.134 0.647 RESID 60 (F): ----- -0.240 ----- -0.000 -4.082 ----- RESID 63 (P): ----- 0.124 ----- -0.032 -0.861 ----- RESID 64 (G): -0.506 ----- ----- -0.167 ----- 0.460 RESID 65 (D): -0.065 -0.050 ----- 1.941 -1.756 0.450 RESID 67 (D): 2.104 0.154 ----- -0.223 -0.869 -0.046 RESID 68 (V): 4.112 0.037 ----- 0.437 -0.302 0.221 RESID 69 (F): -0.306 -0.036 ----- -0.128 -0.783 0.845 RESID 70 (R): -0.416 -0.260 0.122 -0.429 -0.083 0.736 RESID 71 (K): 1.318 0.056 -1.466 0.421 -0.383 0.315 RESID 72 (L): -0.952 -0.081 -1.727 -1.304 0.889 -0.318 RESID 73 (A): 0.340 -0.148 1.240 -0.829 -1.580 0.988 RESID 74 (A): -0.259 0.338 -0.419 -0.733 -0.819 -0.177 RESID 75 (D): -0.459 0.043 -0.121 -0.715 -1.938 0.363 RESID 76 (L): -2.899 0.052 -1.350 -1.023 -1.310 0.621 RESID 77 (E): 2.953 0.326 -0.403 0.582 -0.617 -0.368 RESID 78 (G): 4.053 ----- -1.530 -0.602 ----- 0.696 RESID 79 (K): 2.341 0.193 -0.002 -0.818 -1.451 0.461 RESID 80 (A): -1.502 0.227 -1.116 -0.999 0.158 0.342 RESID 81 (D): -1.883 0.240 ----- -2.170 -0.552 0.076 RESID 82 (E): -1.646 -0.096 -1.337 -0.439 -1.296 0.063 RESID 83 (E): 2.368 0.034 1.073 0.290 -1.156 0.075 RESID 84 (T): 8.181 -0.358 0.286 2.571 -4.648 0.922 RESID 85 (I): -0.671 0.010 -2.833 -0.945 0.470 -0.109 RESID 86 (R): 0.327 0.055 ----- 0.567 -0.776 0.689 RESID 87 (A): -1.396 0.285 ----- -1.272 -0.925 0.326 RESID 88 (K): 4.909 0.169 ----- -2.214 -1.552 0.079 RESID 89 (M): -2.115 -0.160 ----- 0.662 -0.395 0.163 RESID 90 (V): 1.425 0.204 -0.767 -1.035 0.821 -0.705 RESID 91 (E): 7.086 -0.368 0.020 0.348 3.005 0.032 RESID 92 (L): -3.820 -0.093 -0.791 -0.340 -2.173 1.610 RESID 93 (R): 2.621 -0.118 -2.231 1.121 -0.530 -0.428 RESID 94 (A): 2.371 -0.030 0.537 -0.224 -1.258 -0.176 RESID 95 (T): 1.831 0.110 -1.520 -0.926 -0.303 0.438 RESID 96 (A): 0.926 -0.196 -1.113 -0.395 0.596 0.504 RESID 97 (R): 0.223 -0.267 -1.608 0.313 -0.507 0.338 RESID 98 (E): 1.347 -0.211 1.026 0.605 -1.687 -0.082 RESID 99 (Q): 1.215 -0.023 -0.365 -0.032 -2.084 0.393 RESID 100 (I): -2.083 0.083 0.041 -2.630 -1.075 0.369 RESID 101 (I): 4.193 0.153 -0.609 0.566 0.390 0.115 RESID 102 (S): 1.315 0.210 -1.491 -0.389 -0.162 -0.075 RESID 103 (E): 3.538 0.157 -1.455 -1.005 -0.530 -0.216 DATA CS_STAT_INFO N RMS: 2.824 ppm Count: 93 Average Difference: -1.311 +/- 2.514 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 89 Average Difference: -0.066 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 1.162 ppm Count: 64 Average Difference: 0.529 +/- 1.043 ppm DATA CS_STAT_INFO CA RMS: 1.276 ppm Count: 95 Average Difference: 0.519 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 1.405 ppm Count: 88 Average Difference: 0.742 +/- 1.200 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 93 Average Difference: -0.258 +/- 0.494 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 121.977 0.571 RESID 4 (F): HA 4.683 4.683 4.842 -0.159 RESID 4 (F): CA 57.607 57.607 57.380 0.226 RESID 4 (F): CB 38.895 38.895 39.499 -0.604 RESID 4 (F): H 8.328 8.328 8.188 0.140 RESID 7 (R): N 121.962 121.962 117.581 4.381 RESID 7 (R): HA 4.256 4.256 4.503 -0.247 RESID 7 (R): C 176.683 176.683 175.262 1.421 RESID 7 (R): CA 57.087 57.087 55.541 1.546 RESID 7 (R): CB 29.362 29.362 32.117 -2.755 RESID 7 (R): H 8.321 8.321 8.350 -0.029 RESID 8 (E): N 121.095 121.095 121.032 0.063 RESID 8 (E): HA 4.251 4.251 4.508 -0.257 RESID 8 (E): C 176.964 176.964 175.876 1.088 RESID 8 (E): CA 56.933 56.933 55.370 1.562 RESID 8 (E): CB 28.855 28.855 29.378 -0.523 RESID 8 (E): H 8.388 8.388 8.737 -0.349 RESID 9 (R): N 121.310 121.310 121.529 -0.219 RESID 9 (R): HA 4.340 4.340 3.855 0.485 RESID 9 (R): C 176.563 176.563 175.077 1.486 RESID 9 (R): CA 56.413 56.413 56.587 -0.174 RESID 9 (R): CB 29.669 29.669 27.341 2.328 RESID 9 (R): H 8.268 8.268 8.715 -0.447 RESID 10 (A): N 124.224 124.224 119.386 4.838 RESID 10 (A): HA 4.318 4.318 4.238 0.080 RESID 10 (A): C 178.129 178.129 176.847 1.282 RESID 10 (A): CA 52.947 52.947 52.643 0.304 RESID 10 (A): CB 17.756 17.756 20.192 -2.436 RESID 10 (A): H 8.222 8.222 8.090 0.132 RESID 11 (H): N 118.081 118.081 115.325 2.756 RESID 11 (H): HA 4.699 4.699 4.771 -0.072 RESID 11 (H): C 175.013 175.013 175.554 -0.541 RESID 11 (H): CA 56.255 56.255 56.716 -0.461 RESID 11 (H): CB 28.767 28.767 32.476 -3.709 RESID 11 (H): H 8.486 8.486 8.410 0.076 RESID 12 (E): N 121.492 121.492 120.208 1.284 RESID 12 (E): HA 4.278 4.278 4.297 -0.019 RESID 12 (E): C 176.808 176.808 176.477 0.331 RESID 12 (E): CA 57.621 57.621 58.390 -0.769 RESID 12 (E): CB 28.853 28.853 30.187 -1.334 RESID 12 (E): H 8.370 8.370 8.454 -0.084 RESID 13 (A): N 123.583 123.583 121.426 2.157 RESID 13 (A): HA 4.304 4.304 4.239 0.065 RESID 13 (A): C 178.197 178.197 178.745 -0.548 RESID 13 (A): CA 54.051 54.051 53.801 0.250 RESID 13 (A): CB 17.788 17.788 18.729 -0.941 RESID 13 (A): H 8.426 8.426 8.288 0.138 RESID 14 (K): N 119.772 119.772 120.050 -0.278 RESID 14 (K): HA 4.218 4.218 3.876 0.342 RESID 14 (K): C 176.757 176.757 178.352 -1.595 RESID 14 (K): CA 57.110 57.110 59.054 -1.944 RESID 14 (K): CB 31.743 31.743 31.765 -0.022 RESID 14 (K): H 8.073 8.073 8.203 -0.130 RESID 15 (F): N 118.073 118.073 114.965 3.108 RESID 15 (F): HA 4.444 4.444 4.464 -0.020 RESID 15 (F): C 175.635 175.635 176.667 -1.032 RESID 15 (F): CA 59.001 59.001 59.487 -0.486 RESID 15 (F): CB 38.491 38.491 38.113 0.378 RESID 15 (F): H 7.926 7.926 7.761 0.165 RESID 16 (A): N 122.453 122.453 120.495 1.958 RESID 16 (A): HA 4.306 4.306 4.051 0.255 RESID 16 (A): C 177.641 177.641 178.399 -0.758 RESID 16 (A): CA 53.052 53.052 53.281 -0.229 RESID 16 (A): CB 18.021 18.021 17.678 0.343 RESID 16 (A): H 8.137 8.137 7.156 0.981 RESID 17 (H): N 115.587 115.587 117.362 -1.775 RESID 17 (H): HA 4.825 4.825 4.269 0.556 RESID 17 (H): CA 55.095 55.095 58.015 -2.920 RESID 17 (H): CB 28.958 28.958 30.076 -1.118 RESID 17 (H): H 8.051 8.051 7.782 0.270 RESID 18 (D): N 121.432 121.432 119.141 2.291 RESID 18 (D): HA 4.790 4.790 4.668 0.122 RESID 18 (D): CA 53.582 53.582 54.304 -0.722 RESID 18 (D): CB 40.787 40.787 42.101 -1.314 RESID 18 (D): H 7.913 7.913 7.902 0.011 RESID 19 (A): N 126.983 126.983 122.803 4.180 RESID 19 (A): HA 4.296 4.296 4.367 -0.071 RESID 19 (A): CA 54.047 54.047 54.914 -0.867 RESID 19 (A): CB 17.859 17.859 19.785 -1.926 RESID 19 (A): H 8.599 8.599 8.487 0.112 RESID 20 (E): N 119.997 119.997 119.281 0.716 RESID 20 (E): HA 4.329 4.329 4.028 0.301 RESID 20 (E): CA 58.378 58.378 59.211 -0.833 RESID 20 (E): CB 28.877 28.877 28.797 0.081 RESID 20 (E): H 8.377 8.377 8.119 0.258 RESID 21 (L): N 122.484 122.484 117.800 4.684 RESID 21 (L): HA 4.163 4.163 4.311 -0.148 RESID 21 (L): CA 57.125 57.125 56.171 0.954 RESID 21 (L): CB 41.030 41.030 40.751 0.279 RESID 21 (L): H 8.117 8.117 8.417 -0.300 RESID 22 (N): N 117.879 117.879 118.121 -0.242 RESID 22 (N): HA 4.692 4.692 4.936 -0.244 RESID 22 (N): CA 56.338 56.338 56.068 0.270 RESID 22 (N): CB 40.138 40.138 39.651 0.487 RESID 22 (N): H 8.507 8.507 8.694 -0.187 RESID 23 (F): N 121.096 121.096 120.364 0.732 RESID 23 (F): HA 4.463 4.463 4.328 0.135 RESID 23 (F): CA 60.239 60.239 61.227 -0.988 RESID 23 (F): CB 38.032 38.032 38.702 -0.670 RESID 23 (F): H 8.465 8.465 8.178 0.287 RESID 24 (K): N 120.580 120.580 119.266 1.314 RESID 24 (K): HA 4.171 4.171 3.910 0.261 RESID 24 (K): C 179.309 179.309 179.075 0.234 RESID 24 (K): CA 59.041 59.041 59.485 -0.444 RESID 24 (K): CB 32.387 32.387 31.434 0.953 RESID 24 (K): H 8.427 8.427 7.867 0.560 RESID 25 (A): N 123.682 123.682 122.710 0.972 RESID 25 (A): HA 4.121 4.121 4.085 0.036 RESID 25 (A): C 178.243 178.243 179.005 -0.762 RESID 25 (A): CA 54.465 54.465 54.626 -0.161 RESID 25 (A): CB 17.699 17.699 18.242 -0.543 RESID 25 (A): H 8.768 8.768 7.804 0.964 RESID 26 (E): N 122.051 122.051 117.300 4.751 RESID 26 (E): HA 4.021 4.021 4.117 -0.096 RESID 26 (E): C 177.265 177.265 176.834 0.431 RESID 26 (E): CA 58.461 58.461 58.089 0.372 RESID 26 (E): CB 28.762 28.762 29.631 -0.869 RESID 26 (E): H 8.532 8.532 7.782 0.750 RESID 27 (A): N 122.124 122.124 118.254 3.870 RESID 27 (A): HA 4.325 4.325 4.558 -0.233 RESID 27 (A): C 180.552 180.552 176.667 3.885 RESID 27 (A): CA 54.169 54.169 51.584 2.585 RESID 27 (A): CB 17.109 17.109 19.483 -2.374 RESID 27 (A): H 8.048 8.048 7.409 0.639 RESID 28 (R): N 120.501 120.501 119.089 1.412 RESID 28 (R): HA 4.412 4.412 4.522 -0.110 RESID 28 (R): C 176.309 176.309 178.117 -1.808 RESID 28 (R): CA 55.969 55.969 56.990 -1.021 RESID 28 (R): CB 26.915 26.915 31.930 -5.015 RESID 28 (R): H 8.046 8.046 8.057 -0.011 RESID 29 (R): N 122.842 122.842 119.404 3.438 RESID 29 (R): HA 3.698 3.698 4.013 -0.315 RESID 29 (R): CA 59.416 59.416 59.734 -0.318 RESID 29 (R): CB 28.148 28.148 29.281 -1.133 RESID 29 (R): H 8.908 8.908 8.236 0.672 RESID 30 (N): N 120.150 120.150 117.656 2.494 RESID 30 (N): HA 4.634 4.634 4.506 0.128 RESID 30 (N): C 175.888 175.888 177.442 -1.554 RESID 30 (N): CA 55.407 55.407 56.176 -0.769 RESID 30 (N): CB 35.935 35.935 37.714 -1.779 RESID 30 (N): H 8.402 8.402 8.464 -0.062 RESID 31 (R): N 123.400 123.400 120.894 2.506 RESID 31 (R): HA 4.282 4.282 4.248 0.034 RESID 31 (R): C 177.804 177.804 178.771 -0.967 RESID 31 (R): CA 58.950 58.950 59.269 -0.319 RESID 31 (R): CB 29.121 29.121 30.062 -0.941 RESID 31 (R): H 7.996 7.996 8.116 -0.120 RESID 32 (L): N 119.872 119.872 118.803 1.069 RESID 32 (L): HA 4.291 4.291 4.142 0.149 RESID 32 (L): C 180.602 180.602 179.086 1.516 RESID 32 (L): CA 57.246 57.246 58.254 -1.008 RESID 32 (L): CB 41.170 41.170 41.827 -0.657 RESID 32 (L): H 8.742 8.742 7.944 0.798 RESID 33 (L): N 124.468 124.468 118.827 5.641 RESID 33 (L): HA 4.301 4.301 4.206 0.095 RESID 33 (L): C 177.992 177.992 178.532 -0.540 RESID 33 (L): CA 57.015 57.015 57.090 -0.075 RESID 33 (L): CB 42.239 42.239 41.949 0.290 RESID 33 (L): H 9.249 9.249 7.956 1.293 RESID 34 (G): N 109.045 109.045 107.460 1.585 RESID 34 (G): C 174.530 174.530 175.869 -1.339 RESID 34 (G): CA 47.447 47.447 47.734 -0.287 RESID 34 (G): H 8.873 8.873 8.601 0.272 RESID 35 (E): N 123.414 123.414 121.223 2.191 RESID 35 (E): HA 4.177 4.177 4.158 0.019 RESID 35 (E): C 178.866 178.866 178.584 0.282 RESID 35 (E): CA 59.031 59.031 58.535 0.496 RESID 35 (E): CB 28.963 28.963 29.061 -0.098 RESID 35 (E): H 8.920 8.920 8.461 0.459 RESID 36 (W): N 124.774 124.774 122.188 2.586 RESID 36 (W): HA 4.583 4.583 4.342 0.241 RESID 36 (W): C 177.618 177.618 177.885 -0.267 RESID 36 (W): CA 59.618 59.618 59.915 -0.297 RESID 36 (W): CB 26.594 26.594 29.513 -2.919 RESID 36 (W): H 8.510 8.510 7.334 1.176 RESID 37 (A): N 123.777 123.777 121.228 2.549 RESID 37 (A): HA 3.377 3.377 2.993 0.384 RESID 37 (A): C 177.427 177.427 178.823 -1.396 RESID 37 (A): CA 53.849 53.849 54.346 -0.497 RESID 37 (A): CB 19.046 19.046 17.459 1.587 RESID 37 (A): H 9.122 9.122 8.037 1.085 RESID 38 (A): N 119.259 119.259 120.287 -1.028 RESID 38 (A): HA 3.494 3.494 3.256 0.238 RESID 38 (A): C 178.670 178.670 179.139 -0.469 RESID 38 (A): CA 54.443 54.443 54.770 -0.327 RESID 38 (A): CB 17.689 17.689 18.088 -0.399 RESID 38 (A): H 8.772 8.772 7.957 0.815 RESID 39 (G): N 104.027 104.027 105.478 -1.451 RESID 39 (G): C 177.232 177.232 176.146 1.086 RESID 39 (G): CA 46.422 46.422 46.701 -0.279 RESID 39 (G): H 7.733 7.733 7.946 -0.213 RESID 40 (L): N 125.448 125.448 120.795 4.653 RESID 40 (L): HA 4.085 4.085 3.981 0.104 RESID 40 (L): C 178.203 178.203 177.659 0.544 RESID 40 (L): CA 56.718 56.718 56.239 0.478 RESID 40 (L): CB 41.339 41.339 41.938 -0.599 RESID 40 (L): H 7.492 7.492 7.165 0.327 RESID 41 (L): N 117.234 117.234 113.978 3.256 RESID 41 (L): HA 4.107 4.107 4.009 0.098 RESID 41 (L): C 176.119 176.119 177.976 -1.857 RESID 41 (L): CA 53.882 53.882 55.980 -2.098 RESID 41 (L): CB 41.653 41.653 41.890 -0.237 RESID 41 (L): H 7.676 7.676 7.424 0.252 RESID 42 (G): N 109.595 109.595 105.466 4.129 RESID 42 (G): C 173.775 173.775 174.328 -0.553 RESID 42 (G): CA 45.248 45.248 44.658 0.590 RESID 42 (G): H 7.869 7.869 7.601 0.268 RESID 43 (K): N 119.965 119.965 120.519 -0.554 RESID 43 (K): HA 4.712 4.712 4.700 0.012 RESID 43 (K): C 175.246 175.246 175.333 -0.087 RESID 43 (K): CA 54.770 54.770 54.105 0.665 RESID 43 (K): CB 33.771 33.771 34.476 -0.705 RESID 43 (K): H 8.079 8.079 8.221 -0.142 RESID 44 (T): N 114.199 114.199 108.747 5.452 RESID 44 (T): HA 4.749 4.749 4.419 0.330 RESID 44 (T): C 174.392 174.392 174.495 -0.103 RESID 44 (T): CA 58.992 58.992 60.622 -1.630 RESID 44 (T): CB 71.762 71.762 71.855 -0.093 RESID 44 (T): H 8.934 8.934 8.023 0.911 RESID 45 (G): N 109.657 109.657 111.909 -2.252 RESID 45 (G): C 175.330 175.330 174.922 0.408 RESID 45 (G): CA 46.145 46.145 46.287 -0.142 RESID 45 (G): H 8.862 8.862 8.581 0.281 RESID 46 (D): N 128.403 128.403 122.606 5.797 RESID 46 (D): HA 4.533 4.533 4.450 0.083 RESID 46 (D): C 177.343 177.343 177.569 -0.226 RESID 46 (D): CA 56.485 56.485 55.958 0.527 RESID 46 (D): CB 39.878 39.878 40.561 -0.683 RESID 46 (D): H 9.283 9.283 8.558 0.725 RESID 47 (D): N 121.367 121.367 120.912 0.455 RESID 47 (D): HA 4.636 4.636 4.379 0.257 RESID 47 (D): CA 56.140 56.140 57.447 -1.307 RESID 47 (D): CB 39.976 39.976 41.045 -1.069 RESID 47 (D): H 8.488 8.488 7.962 0.526 RESID 48 (A): N 123.210 123.210 122.148 1.062 RESID 48 (A): HA 3.917 3.917 4.052 -0.135 RESID 48 (A): CA 54.047 54.047 54.715 -0.667 RESID 48 (A): CB 16.642 16.642 18.766 -2.124 RESID 48 (A): H 7.235 7.235 7.546 -0.311 RESID 49 (R): N 120.088 120.088 119.448 0.640 RESID 49 (R): HA 4.108 4.108 3.974 0.134 RESID 49 (R): CA 58.700 58.700 59.277 -0.577 RESID 49 (R): CB 29.565 29.565 30.223 -0.658 RESID 49 (R): H 7.777 7.777 7.959 -0.182 RESID 50 (A): N 120.988 120.988 121.686 -0.698 RESID 50 (A): HA 4.191 4.191 4.012 0.179 RESID 50 (A): CA 54.083 54.083 55.064 -0.981 RESID 50 (A): CB 17.279 17.279 18.108 -0.830 RESID 50 (A): H 8.350 8.350 7.915 0.435 RESID 51 (Y): N 119.264 119.264 119.950 -0.686 RESID 51 (Y): HA 4.201 4.201 4.021 0.180 RESID 51 (Y): C 178.335 178.335 177.336 0.999 RESID 51 (Y): CA 61.087 61.087 61.515 -0.428 RESID 51 (Y): CB 37.840 37.840 38.321 -0.481 RESID 51 (Y): H 8.054 8.054 7.607 0.447 RESID 52 (A): N 124.002 124.002 118.848 5.154 RESID 52 (A): HA 3.867 3.867 4.141 -0.274 RESID 52 (A): C 178.352 178.352 178.316 0.036 RESID 52 (A): CA 55.070 55.070 54.413 0.657 RESID 52 (A): CB 16.835 16.835 18.635 -1.800 RESID 52 (A): H 8.611 8.611 7.844 0.767 RESID 53 (L): N 116.323 116.323 116.204 0.119 RESID 53 (L): HA 4.284 4.284 4.440 -0.156 RESID 53 (L): C 177.452 177.452 179.066 -1.614 RESID 53 (L): CA 55.862 55.862 56.281 -0.419 RESID 53 (L): CB 41.275 41.275 42.506 -1.231 RESID 53 (L): H 7.591 7.591 7.544 0.047 RESID 54 (T): N 110.782 110.782 115.752 -4.970 RESID 54 (T): HA 4.392 4.392 4.061 0.331 RESID 54 (T): CA 62.390 62.390 65.438 -3.048 RESID 54 (T): H 7.947 7.947 8.030 -0.083 RESID 55 (V): N 123.763 123.763 119.005 4.758 RESID 55 (V): HA 3.882 3.882 3.976 -0.094 RESID 55 (V): CA 62.744 62.744 63.298 -0.554 RESID 55 (V): CB 29.871 29.871 31.965 -2.094 RESID 55 (V): H 7.171 7.171 7.714 -0.543 RESID 56 (V): N 118.917 118.917 117.435 1.482 RESID 56 (V): HA 4.390 4.390 4.398 -0.008 RESID 56 (V): CA 60.780 60.780 61.612 -0.832 RESID 56 (V): CB 33.490 33.490 31.043 2.447 RESID 56 (V): H 7.409 7.409 7.343 0.066 RESID 57 (T): N 115.599 115.599 119.918 -4.319 RESID 57 (T): HA 4.532 4.532 4.504 0.028 RESID 57 (T): CA 60.614 60.614 63.247 -2.633 RESID 57 (T): CB 68.892 68.892 69.479 -0.587 RESID 57 (T): H 7.916 7.916 8.605 -0.689 RESID 58 (S): N 120.007 120.007 116.488 3.519 RESID 58 (S): HA 4.547 4.547 4.621 -0.074 RESID 58 (S): CA 57.770 57.770 58.535 -0.765 RESID 58 (S): CB 63.162 63.162 64.526 -1.364 RESID 58 (S): H 8.580 8.580 7.983 0.597 RESID 59 (D): N 122.731 122.731 123.400 -0.669 RESID 59 (D): HA 4.690 4.690 4.379 0.311 RESID 59 (D): CA 53.456 53.456 54.512 -1.056 RESID 59 (D): CB 40.748 40.748 40.428 0.320 RESID 59 (D): H 8.399 8.399 8.157 0.242 RESID 60 (F): HA 4.168 4.168 4.880 -0.712 RESID 60 (F): CA 60.054 60.054 57.495 2.559 RESID 60 (F): CB 35.813 35.813 40.024 -4.211 RESID 63 (P): HA 4.596 4.596 4.547 0.049 RESID 63 (P): CA 62.948 62.948 62.679 0.269 RESID 63 (P): CB 31.527 31.527 32.630 -1.103 RESID 64 (G): N 110.688 110.688 109.334 1.354 RESID 64 (G): CA 44.670 44.670 45.284 -0.614 RESID 64 (G): H 8.725 8.725 8.293 0.432 RESID 65 (D): N 122.028 122.028 121.260 0.768 RESID 65 (D): HA 4.663 4.663 4.218 0.445 RESID 65 (D): CA 55.765 55.765 56.881 -1.116 RESID 65 (D): CB 40.462 40.462 40.125 0.337 RESID 65 (D): H 8.649 8.649 8.518 0.131 RESID 67 (D): N 120.095 120.095 121.161 -1.066 RESID 67 (D): HA 4.581 4.581 4.460 0.121 RESID 67 (D): CA 56.553 56.553 57.416 -0.862 RESID 67 (D): CB 39.871 39.871 40.968 -1.097 RESID 67 (D): H 8.181 8.181 8.240 -0.059 RESID 68 (V): N 123.206 123.206 118.598 4.608 RESID 68 (V): HA 3.817 3.817 3.823 -0.006 RESID 68 (V): CA 65.715 65.715 64.358 1.357 RESID 68 (V): CB 31.425 31.425 31.729 -0.304 RESID 68 (V): H 8.014 8.014 7.695 0.319 RESID 69 (F): N 120.318 120.318 122.311 -1.993 RESID 69 (F): HA 4.122 4.122 4.176 -0.054 RESID 69 (F): CA 61.742 61.742 62.049 -0.307 RESID 69 (F): CB 38.241 38.241 39.353 -1.113 RESID 69 (F): H 8.501 8.501 8.188 0.313 RESID 70 (R): N 117.820 117.820 119.058 -1.238 RESID 70 (R): HA 3.712 3.712 3.875 -0.163 RESID 70 (R): C 178.813 178.813 178.491 0.322 RESID 70 (R): CA 58.846 58.846 58.990 -0.144 RESID 70 (R): CB 29.782 29.782 29.687 0.095 RESID 70 (R): H 8.598 8.598 7.966 0.632 RESID 71 (K): N 121.726 121.726 120.178 1.548 RESID 71 (K): HA 4.223 4.223 4.026 0.197 RESID 71 (K): C 177.020 177.020 178.765 -1.745 RESID 71 (K): CA 58.490 58.490 59.429 -0.939 RESID 71 (K): CB 31.886 31.886 32.244 -0.358 RESID 71 (K): H 7.658 7.658 7.238 0.420 RESID 72 (L): N 119.355 119.355 120.262 -0.907 RESID 72 (L): HA 4.025 4.025 3.951 0.074 RESID 72 (L): C 177.378 177.378 178.938 -1.560 RESID 72 (L): CA 56.986 56.986 58.084 -1.098 RESID 72 (L): CB 41.846 41.846 42.020 -0.173 RESID 72 (L): H 8.173 8.173 7.947 0.226 RESID 73 (A): N 121.169 121.169 119.611 1.558 RESID 73 (A): HA 3.732 3.732 3.817 -0.085 RESID 73 (A): C 179.644 179.644 178.346 1.298 RESID 73 (A): CA 53.824 53.824 54.241 -0.417 RESID 73 (A): CB 16.536 16.536 18.070 -1.534 RESID 73 (A): H 9.151 9.151 8.333 0.818 RESID 74 (A): N 119.383 119.383 118.712 0.671 RESID 74 (A): HA 4.363 4.363 4.098 0.265 RESID 74 (A): C 179.752 179.752 179.580 0.172 RESID 74 (A): CA 53.524 53.524 54.145 -0.621 RESID 74 (A): CB 17.644 17.644 18.361 -0.717 RESID 74 (A): H 7.379 7.379 7.430 -0.051 RESID 75 (D): N 120.226 120.226 120.685 -0.459 RESID 75 (D): HA 4.495 4.495 4.554 -0.059 RESID 75 (D): C 177.704 177.704 177.755 -0.051 RESID 75 (D): CA 55.987 55.987 56.822 -0.835 RESID 75 (D): CB 38.944 38.944 41.189 -2.245 RESID 75 (D): H 8.474 8.474 7.400 1.074 RESID 76 (L): N 115.468 115.468 118.224 -2.756 RESID 76 (L): HA 4.392 4.392 4.281 0.111 RESID 76 (L): C 174.790 174.790 176.270 -1.480 RESID 76 (L): CA 52.624 52.624 53.273 -0.649 RESID 76 (L): CB 40.199 40.199 39.549 0.650 RESID 76 (L): H 8.599 8.599 7.972 0.627 RESID 77 (E): N 124.833 124.833 121.400 3.433 RESID 77 (E): HA 4.340 4.340 4.038 0.302 RESID 77 (E): C 176.953 176.953 177.249 -0.296 RESID 77 (E): CA 58.311 58.311 58.003 0.308 RESID 77 (E): CB 28.615 28.615 28.926 -0.311 RESID 77 (E): H 7.115 7.115 7.420 -0.305 RESID 78 (G): N 118.193 118.193 113.538 4.655 RESID 78 (G): C 173.075 173.075 174.972 -1.897 RESID 78 (G): CA 45.105 45.105 45.576 -0.471 RESID 78 (G): H 9.371 9.371 8.333 1.038 RESID 79 (K): N 120.237 120.237 118.748 1.489 RESID 79 (K): HA 4.631 4.631 4.424 0.207 RESID 79 (K): C 175.050 175.050 175.920 -0.870 RESID 79 (K): CA 55.225 55.225 55.968 -0.743 RESID 79 (K): CB 34.062 34.062 34.673 -0.611 RESID 79 (K): H 8.799 8.799 8.304 0.495 RESID 80 (A): N 121.135 121.135 122.587 -1.452 RESID 80 (A): HA 4.864 4.864 4.605 0.259 RESID 80 (A): C 174.051 174.051 175.524 -1.473 RESID 80 (A): CA 50.871 50.871 51.273 -0.402 RESID 80 (A): CB 21.127 21.127 21.524 -0.397 RESID 80 (A): H 8.126 8.126 7.793 0.333 RESID 81 (D): N 121.569 121.569 124.534 -2.965 RESID 81 (D): HA 4.868 4.868 4.769 0.100 RESID 81 (D): CA 50.969 50.969 53.954 -2.985 RESID 81 (D): CB 41.286 41.286 42.414 -1.128 RESID 81 (D): H 8.283 8.283 8.124 0.159 RESID 82 (E): N 120.044 120.044 121.892 -1.848 RESID 82 (E): HA 4.166 4.166 4.432 -0.266 RESID 82 (E): C 177.350 177.350 178.685 -1.335 RESID 82 (E): CA 60.218 60.218 61.078 -0.860 RESID 82 (E): CB 28.625 28.625 29.672 -1.047 RESID 82 (E): H 8.891 8.891 8.870 0.021 RESID 83 (E): N 119.348 119.348 117.379 1.969 RESID 83 (E): HA 4.147 4.147 4.068 0.079 RESID 83 (E): C 178.794 178.794 178.854 -0.060 RESID 83 (E): CA 59.082 59.082 59.995 -0.913 RESID 83 (E): CB 28.375 28.375 29.290 -0.915 RESID 83 (E): H 8.827 8.827 8.980 -0.153 RESID 84 (T): N 119.678 119.678 115.743 3.935 RESID 84 (T): HA 4.131 4.131 4.109 0.022 RESID 84 (T): C 176.165 176.165 176.587 -0.422 RESID 84 (T): CA 66.422 66.422 66.975 -0.553 RESID 84 (T): CB 65.645 65.645 68.749 -3.104 RESID 84 (T): H 8.552 8.552 7.375 1.177 RESID 85 (I): N 123.677 123.677 122.791 0.886 RESID 85 (I): HA 3.819 3.819 3.760 0.059 RESID 85 (I): C 174.809 174.809 177.915 -3.106 RESID 85 (I): CA 65.583 65.583 65.997 -0.414 RESID 85 (I): CB 38.490 38.490 37.746 0.744 RESID 85 (I): H 8.571 8.571 8.630 -0.059 RESID 86 (R): N 119.556 119.556 118.885 0.671 RESID 86 (R): HA 4.171 4.171 4.082 0.089 RESID 86 (R): CA 59.619 59.619 59.309 0.310 RESID 86 (R): CB 28.858 28.858 29.737 -0.879 RESID 86 (R): H 9.093 9.093 8.691 0.402 RESID 87 (A): N 121.431 121.431 123.256 -1.825 RESID 87 (A): HA 4.288 4.288 3.950 0.338 RESID 87 (A): CA 54.155 54.155 55.378 -1.223 RESID 87 (A): CB 17.072 17.072 18.252 -1.180 RESID 87 (A): H 8.206 8.206 8.061 0.145 RESID 88 (K): N 122.850 122.850 118.498 4.352 RESID 88 (K): HA 3.982 3.982 3.705 0.277 RESID 88 (K): CA 55.873 55.873 58.927 -3.054 RESID 88 (K): CB 29.823 29.823 31.663 -1.839 RESID 88 (K): H 8.145 8.145 7.758 0.387 RESID 89 (M): N 118.786 118.786 119.380 -0.594 RESID 89 (M): HA 3.810 3.810 4.075 -0.265 RESID 89 (M): CA 60.096 60.096 58.051 2.045 RESID 89 (M): CB 32.329 32.329 32.284 0.045 RESID 89 (M): H 8.468 8.468 8.040 0.428 RESID 90 (V): N 120.770 120.770 119.121 1.649 RESID 90 (V): HA 3.827 3.827 3.519 0.308 RESID 90 (V): C 178.017 178.017 178.447 -0.430 RESID 90 (V): CA 65.625 65.625 66.531 -0.906 RESID 90 (V): CB 31.739 31.739 31.721 0.018 RESID 90 (V): H 7.504 7.504 7.934 -0.430 RESID 91 (E): N 124.409 124.409 118.487 5.922 RESID 91 (E): HA 3.788 3.788 4.084 -0.296 RESID 91 (E): C 177.612 177.612 178.178 -0.566 RESID 91 (E): CA 58.414 58.414 58.781 -0.366 RESID 91 (E): CB 31.444 31.444 29.176 2.268 RESID 91 (E): H 8.486 8.486 8.514 -0.028 RESID 92 (L): N 114.680 114.680 118.304 -3.624 RESID 92 (L): HA 4.390 4.390 4.464 -0.074 RESID 92 (L): C 177.928 177.928 178.519 -0.591 RESID 92 (L): CA 55.634 55.634 55.508 0.126 RESID 92 (L): CB 40.341 40.341 42.073 -1.732 RESID 92 (L): H 8.823 8.823 7.596 1.226 RESID 93 (R): N 123.603 123.603 121.673 1.930 RESID 93 (R): HA 3.943 3.943 4.061 -0.118 RESID 93 (R): C 176.350 176.350 177.972 -1.622 RESID 93 (R): CA 59.581 59.581 58.546 1.035 RESID 93 (R): CB 28.903 28.903 29.331 -0.428 RESID 93 (R): H 7.690 7.690 8.333 -0.643 RESID 94 (A): N 122.480 122.480 119.995 2.485 RESID 94 (A): HA 4.261 4.261 4.185 0.076 RESID 94 (A): C 179.805 179.805 179.684 0.121 RESID 94 (A): CA 54.529 54.529 54.882 -0.353 RESID 94 (A): CB 16.936 16.936 18.070 -1.134 RESID 94 (A): H 7.269 7.269 7.860 -0.591 RESID 95 (T): N 116.936 116.936 115.763 1.173 RESID 95 (T): HA 4.045 4.045 3.870 0.175 RESID 95 (T): C 175.007 175.007 176.181 -1.174 RESID 95 (T): CA 65.569 65.569 67.454 -1.885 RESID 95 (T): CB 68.334 68.334 68.342 -0.008 RESID 95 (T): H 8.282 8.282 8.098 0.184 RESID 96 (A): N 124.095 124.095 123.989 0.106 RESID 96 (A): HA 3.862 3.862 3.968 -0.106 RESID 96 (A): C 178.184 178.184 179.238 -1.054 RESID 96 (A): CA 54.749 54.749 54.986 -0.237 RESID 96 (A): CB 18.770 18.770 18.258 0.512 RESID 96 (A): H 8.681 8.681 7.837 0.844 RESID 97 (R): N 117.328 117.328 117.737 -0.409 RESID 97 (R): HA 3.786 3.786 3.870 -0.084 RESID 97 (R): C 176.770 176.770 178.047 -1.277 RESID 97 (R): CA 59.561 59.561 59.418 0.143 RESID 97 (R): CB 29.616 29.616 30.085 -0.469 RESID 97 (R): H 8.070 8.070 7.743 0.327 RESID 98 (E): N 118.245 118.245 118.595 -0.350 RESID 98 (E): HA 4.115 4.115 4.361 -0.246 RESID 98 (E): C 178.865 178.865 178.809 0.056 RESID 98 (E): CA 58.489 58.489 58.266 0.223 RESID 98 (E): CB 28.512 28.512 29.876 -1.364 RESID 98 (E): H 7.855 7.855 7.782 0.073 RESID 99 (Q): N 119.735 119.735 119.761 -0.026 RESID 99 (Q): HA 4.171 4.171 4.034 0.137 RESID 99 (Q): C 178.146 178.146 178.616 -0.470 RESID 99 (Q): CA 58.245 58.245 58.707 -0.462 RESID 99 (Q): CB 27.094 27.094 28.420 -1.326 RESID 99 (Q): H 8.312 8.312 8.357 -0.045 RESID 100 (I): N 119.864 119.864 120.217 -0.353 RESID 100 (I): HA 3.950 3.950 3.668 0.282 RESID 100 (I): C 178.315 178.315 178.134 0.181 RESID 100 (I): CA 61.604 61.604 64.620 -3.016 RESID 100 (I): CB 35.496 35.496 36.825 -1.329 RESID 100 (I): H 8.445 8.445 7.607 0.838 RESID 101 (I): N 120.514 120.514 119.417 1.097 RESID 101 (I): HA 4.012 4.012 3.762 0.250 RESID 101 (I): C 177.006 177.006 177.976 -0.970 RESID 101 (I): CA 62.977 62.977 64.431 -1.454 RESID 101 (I): CB 36.661 36.661 37.575 -0.914 RESID 101 (I): H 8.329 8.329 7.847 0.482 RESID 102 (S): N 116.172 116.172 115.042 1.130 RESID 102 (S): HA 4.562 4.562 4.198 0.364 RESID 102 (S): C 173.845 173.845 176.149 -2.304 RESID 102 (S): CA 59.502 59.502 61.163 -1.661 RESID 102 (S): CB 63.012 63.012 63.365 -0.353 RESID 102 (S): H 7.882 7.882 7.812 0.070 RESID 103 (E): N 122.642 122.642 120.390 2.252 RESID 103 (E): HA 4.440 4.440 4.285 0.155 RESID 103 (E): C 175.095 175.095 176.992 -1.897 RESID 103 (E): CA 55.628 55.628 56.687 -1.059 RESID 103 (E): CB 29.813 29.813 30.215 -0.402 RESID 103 (E): H 7.735 7.735 7.620 0.115 N HA C CA CB H RESID 7 (R): 4.381 -0.247 1.421 1.546 -2.755 -0.029 RESID 8 (E): 0.063 -0.257 1.088 1.562 -0.523 -0.349 RESID 9 (R): -0.219 0.485 1.486 -0.174 2.328 -0.447 RESID 10 (A): 4.838 0.080 1.282 0.304 -2.436 0.132 RESID 11 (H): 2.756 -0.072 -0.541 -0.461 -3.709 0.076 RESID 12 (E): 1.284 -0.019 0.331 -0.769 -1.334 -0.084 RESID 13 (A): 2.157 0.065 -0.548 0.250 -0.941 0.138 RESID 14 (K): -0.278 0.342 -1.595 -1.944 -0.022 -0.130 RESID 15 (F): 3.108 -0.020 -1.032 -0.486 0.378 0.165 RESID 16 (A): 1.958 0.255 -0.758 -0.229 0.343 0.981 RESID 17 (H): -1.775 0.556 ----- -2.920 -1.118 0.270 RESID 18 (D): 2.291 0.122 ----- -0.722 -1.314 0.011 RESID 19 (A): 4.180 -0.071 ----- -0.867 -1.926 0.112 RESID 20 (E): 0.716 0.301 ----- -0.833 0.081 0.258 RESID 21 (L): 4.684 -0.148 ----- 0.954 0.279 -0.300 RESID 22 (N): -0.242 -0.244 ----- 0.270 0.487 -0.187 RESID 23 (F): 0.732 0.135 ----- -0.988 -0.670 0.287 RESID 24 (K): 1.314 0.261 0.234 -0.444 0.953 0.560 RESID 25 (A): 0.972 0.036 -0.762 -0.161 -0.543 0.964 RESID 26 (E): 4.751 -0.096 0.431 0.372 -0.869 0.750 RESID 27 (A): 3.870 -0.233 3.885 2.585 -2.374 0.639 RESID 28 (R): 1.412 -0.110 -1.808 -1.021 -5.015 -0.011 RESID 29 (R): 3.438 -0.315 ----- -0.318 -1.133 0.672 RESID 30 (N): 2.494 0.128 -1.554 -0.769 -1.779 -0.062 RESID 31 (R): 2.506 0.034 -0.967 -0.319 -0.941 -0.120 RESID 32 (L): 1.069 0.149 1.516 -1.008 -0.657 0.798 RESID 33 (L): 5.641 0.095 -0.540 -0.075 0.290 1.293 RESID 34 (G): 1.585 ----- -1.339 -0.287 ----- 0.272 RESID 35 (E): 2.191 0.019 0.282 0.496 -0.098 0.459 RESID 36 (W): 2.586 0.241 -0.267 -0.297 -2.919 1.176 RESID 37 (A): 2.549 0.384 -1.396 -0.497 1.587 1.085 RESID 38 (A): -1.028 0.238 -0.469 -0.327 -0.399 0.815 RESID 39 (G): -1.451 ----- 1.086 -0.279 ----- -0.213 RESID 40 (L): 4.653 0.104 0.544 0.478 -0.599 0.327 RESID 41 (L): 3.256 0.098 -1.857 -2.098 -0.237 0.252 RESID 42 (G): 4.129 ----- -0.553 0.590 ----- 0.268 RESID 43 (K): -0.554 0.012 -0.087 0.665 -0.705 -0.142 RESID 44 (T): 5.452 0.330 -0.103 -1.630 -0.093 0.911 RESID 45 (G): -2.252 ----- 0.408 -0.142 ----- 0.281 RESID 46 (D): 5.797 0.083 -0.226 0.527 -0.683 0.725 RESID 47 (D): 0.455 0.257 ----- -1.307 -1.069 0.526 RESID 48 (A): 1.062 -0.135 ----- -0.667 -2.124 -0.311 RESID 49 (R): 0.640 0.134 ----- -0.577 -0.658 -0.182 RESID 50 (A): -0.698 0.179 ----- -0.981 -0.830 0.435 RESID 51 (Y): -0.686 0.180 0.999 -0.428 -0.481 0.447 RESID 52 (A): 5.154 -0.274 0.036 0.657 -1.800 0.767 RESID 53 (L): 0.119 -0.156 -1.614 -0.419 -1.231 0.047 RESID 54 (T): -4.970 0.331 ----- -3.048 ----- -0.083 RESID 55 (V): 4.758 -0.094 ----- -0.554 -2.094 -0.543 RESID 56 (V): 1.482 -0.008 ----- -0.832 2.447 0.066 RESID 57 (T): -4.319 0.028 ----- -2.633 -0.587 -0.689 RESID 58 (S): 3.519 -0.074 ----- -0.765 -1.364 0.597 RESID 59 (D): -0.669 0.311 ----- -1.056 0.320 0.242 RESID 60 (F): ----- -0.712 ----- 2.559 -4.211 ----- RESID 63 (P): ----- 0.049 ----- 0.269 -1.103 ----- RESID 64 (G): 1.354 ----- ----- -0.614 ----- 0.432 RESID 65 (D): 0.768 0.445 ----- -1.116 0.337 0.131 RESID 67 (D): -1.066 0.121 ----- -0.862 -1.097 -0.059 RESID 68 (V): 4.608 -0.006 ----- 1.357 -0.304 0.319 RESID 69 (F): -1.993 -0.054 ----- -0.307 -1.113 0.313 RESID 70 (R): -1.238 -0.163 0.322 -0.144 0.095 0.632 RESID 71 (K): 1.548 0.197 -1.745 -0.939 -0.358 0.420 RESID 72 (L): -0.907 0.074 -1.560 -1.098 -0.173 0.226 RESID 73 (A): 1.558 -0.085 1.298 -0.417 -1.534 0.818 RESID 74 (A): 0.671 0.265 0.172 -0.621 -0.717 -0.051 RESID 75 (D): -0.459 -0.059 -0.051 -0.835 -2.245 1.074 RESID 76 (L): -2.756 0.111 -1.480 -0.649 0.650 0.627 RESID 77 (E): 3.433 0.302 -0.296 0.308 -0.311 -0.305 RESID 78 (G): 4.655 ----- -1.897 -0.471 ----- 1.038 RESID 79 (K): 1.489 0.207 -0.870 -0.743 -0.611 0.495 RESID 80 (A): -1.452 0.259 -1.473 -0.402 -0.397 0.333 RESID 81 (D): -2.965 0.100 ----- -2.985 -1.128 0.159 RESID 82 (E): -1.848 -0.266 -1.335 -0.860 -1.047 0.021 RESID 83 (E): 1.969 0.079 -0.060 -0.913 -0.915 -0.153 RESID 84 (T): 3.935 0.022 -0.422 -0.553 -3.104 1.177 RESID 85 (I): 0.886 0.059 -3.106 -0.414 0.744 -0.059 RESID 86 (R): 0.671 0.089 ----- 0.310 -0.879 0.402 RESID 87 (A): -1.825 0.338 ----- -1.223 -1.180 0.145 RESID 88 (K): 4.352 0.277 ----- -3.054 -1.839 0.387 RESID 89 (M): -0.594 -0.265 ----- 2.045 0.045 0.428 RESID 90 (V): 1.649 0.308 -0.430 -0.906 0.018 -0.430 RESID 91 (E): 5.922 -0.296 -0.566 -0.366 2.268 -0.028 RESID 92 (L): -3.624 -0.074 -0.591 0.126 -1.732 1.226 RESID 93 (R): 1.930 -0.118 -1.622 1.035 -0.428 -0.643 RESID 94 (A): 2.485 0.076 0.121 -0.353 -1.134 -0.591 RESID 95 (T): 1.173 0.175 -1.174 -1.885 -0.008 0.184 RESID 96 (A): 0.106 -0.106 -1.054 -0.237 0.512 0.844 RESID 97 (R): -0.409 -0.084 -1.277 0.143 -0.469 0.327 RESID 98 (E): -0.350 -0.246 0.056 0.223 -1.364 0.073 RESID 99 (Q): -0.026 0.137 -0.470 -0.462 -1.326 -0.045 RESID 100 (I): -0.353 0.282 0.181 -3.016 -1.329 0.838 RESID 101 (I): 1.097 0.250 -0.970 -1.454 -0.914 0.482 RESID 102 (S): 1.130 0.364 -2.304 -1.661 -0.353 0.070 RESID 103 (E): 2.252 0.155 -1.897 -1.059 -0.402 0.115 DATA CS_STAT_INFO N RMS: 2.701 ppm Count: 93 Average Difference: -1.282 +/- 2.390 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 89 Average Difference: -0.061 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 1.223 ppm Count: 64 Average Difference: 0.429 +/- 1.154 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 95 Average Difference: 0.464 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 1.452 ppm Count: 88 Average Difference: 0.775 +/- 1.235 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 93 Average Difference: -0.273 +/- 0.450 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 123.425 -0.877 RESID 4 (F): HA 4.683 4.683 4.730 -0.047 RESID 4 (F): CA 57.607 57.607 57.659 -0.052 RESID 4 (F): CB 38.895 38.895 40.876 -1.981 RESID 4 (F): H 8.328 8.328 8.196 0.132 RESID 7 (R): N 121.962 121.962 121.987 -0.025 RESID 7 (R): HA 4.256 4.256 4.171 0.085 RESID 7 (R): C 176.683 176.683 176.636 0.047 RESID 7 (R): CA 57.087 57.087 56.283 0.804 RESID 7 (R): CB 29.362 29.362 29.819 -0.457 RESID 7 (R): H 8.321 8.321 8.422 -0.101 RESID 8 (E): N 121.095 121.095 122.343 -1.248 RESID 8 (E): HA 4.251 4.251 4.188 0.063 RESID 8 (E): C 176.964 176.964 176.073 0.891 RESID 8 (E): CA 56.933 56.933 57.597 -0.664 RESID 8 (E): CB 28.855 28.855 29.834 -0.979 RESID 8 (E): H 8.388 8.388 8.199 0.189 RESID 9 (R): N 121.310 121.310 122.076 -0.766 RESID 9 (R): HA 4.340 4.340 4.039 0.301 RESID 9 (R): C 176.563 176.563 175.342 1.221 RESID 9 (R): CA 56.413 56.413 57.312 -0.899 RESID 9 (R): CB 29.669 29.669 27.784 1.885 RESID 9 (R): H 8.268 8.268 8.956 -0.688 RESID 10 (A): N 124.224 124.224 119.335 4.889 RESID 10 (A): HA 4.318 4.318 4.527 -0.209 RESID 10 (A): C 178.129 178.129 177.048 1.081 RESID 10 (A): CA 52.947 52.947 53.291 -0.344 RESID 10 (A): CB 17.756 17.756 20.666 -2.910 RESID 10 (A): H 8.222 8.222 7.641 0.581 RESID 11 (H): N 118.081 118.081 114.891 3.190 RESID 11 (H): HA 4.699 4.699 4.821 -0.122 RESID 11 (H): C 175.013 175.013 176.234 -1.221 RESID 11 (H): CA 56.255 56.255 56.740 -0.485 RESID 11 (H): CB 28.767 28.767 31.607 -2.840 RESID 11 (H): H 8.486 8.486 8.207 0.279 RESID 12 (E): N 121.492 121.492 118.436 3.056 RESID 12 (E): HA 4.278 4.278 4.196 0.082 RESID 12 (E): C 176.808 176.808 176.445 0.363 RESID 12 (E): CA 57.621 57.621 56.727 0.894 RESID 12 (E): CB 28.853 28.853 29.201 -0.348 RESID 12 (E): H 8.370 8.370 8.476 -0.106 RESID 13 (A): N 123.583 123.583 121.870 1.713 RESID 13 (A): HA 4.304 4.304 4.500 -0.196 RESID 13 (A): C 178.197 178.197 177.857 0.340 RESID 13 (A): CA 54.051 54.051 52.385 1.666 RESID 13 (A): CB 17.788 17.788 19.424 -1.636 RESID 13 (A): H 8.426 8.426 8.405 0.021 RESID 14 (K): N 119.772 119.772 119.825 -0.053 RESID 14 (K): HA 4.218 4.218 3.974 0.244 RESID 14 (K): C 176.757 176.757 178.480 -1.723 RESID 14 (K): CA 57.110 57.110 59.057 -1.947 RESID 14 (K): CB 31.743 31.743 32.416 -0.673 RESID 14 (K): H 8.073 8.073 8.300 -0.227 RESID 15 (F): N 118.073 118.073 117.670 0.403 RESID 15 (F): HA 4.444 4.444 4.510 -0.066 RESID 15 (F): C 175.635 175.635 177.500 -1.865 RESID 15 (F): CA 59.001 59.001 61.051 -2.050 RESID 15 (F): CB 38.491 38.491 38.645 -0.154 RESID 15 (F): H 7.926 7.926 8.399 -0.473 RESID 16 (A): N 122.453 122.453 119.798 2.655 RESID 16 (A): HA 4.306 4.306 4.230 0.076 RESID 16 (A): C 177.641 177.641 177.746 -0.105 RESID 16 (A): CA 53.052 53.052 53.975 -0.923 RESID 16 (A): CB 18.021 18.021 17.707 0.314 RESID 16 (A): H 8.137 8.137 8.617 -0.480 RESID 17 (H): N 115.587 115.587 116.831 -1.244 RESID 17 (H): HA 4.825 4.825 4.566 0.259 RESID 17 (H): CA 55.095 55.095 56.049 -0.954 RESID 17 (H): CB 28.958 28.958 29.422 -0.464 RESID 17 (H): H 8.051 8.051 8.129 -0.078 RESID 18 (D): N 121.432 121.432 119.777 1.655 RESID 18 (D): HA 4.790 4.790 4.414 0.376 RESID 18 (D): CA 53.582 53.582 56.256 -2.674 RESID 18 (D): CB 40.787 40.787 40.247 0.540 RESID 18 (D): H 7.913 7.913 7.960 -0.047 RESID 19 (A): N 126.983 126.983 120.774 6.209 RESID 19 (A): HA 4.296 4.296 4.285 0.011 RESID 19 (A): CA 54.047 54.047 53.889 0.158 RESID 19 (A): CB 17.859 17.859 18.370 -0.511 RESID 19 (A): H 8.599 8.599 8.726 -0.127 RESID 20 (E): N 119.997 119.997 116.112 3.885 RESID 20 (E): HA 4.329 4.329 4.348 -0.019 RESID 20 (E): CA 58.378 58.378 57.163 1.216 RESID 20 (E): CB 28.877 28.877 30.425 -1.548 RESID 20 (E): H 8.377 8.377 8.254 0.123 RESID 21 (L): N 122.484 122.484 121.484 1.000 RESID 21 (L): HA 4.163 4.163 4.300 -0.137 RESID 21 (L): CA 57.125 57.125 59.356 -2.231 RESID 21 (L): CB 41.030 41.030 41.735 -0.705 RESID 21 (L): H 8.117 8.117 8.150 -0.033 RESID 22 (N): N 117.879 117.879 115.973 1.906 RESID 22 (N): HA 4.692 4.692 4.431 0.261 RESID 22 (N): CA 56.338 56.338 55.803 0.535 RESID 22 (N): CB 40.138 40.138 37.844 2.294 RESID 22 (N): H 8.507 8.507 8.753 -0.246 RESID 23 (F): N 121.096 121.096 119.511 1.585 RESID 23 (F): HA 4.463 4.463 4.544 -0.081 RESID 23 (F): CA 60.239 60.239 60.810 -0.571 RESID 23 (F): CB 38.032 38.032 39.508 -1.476 RESID 23 (F): H 8.465 8.465 8.115 0.350 RESID 24 (K): N 120.580 120.580 119.975 0.605 RESID 24 (K): HA 4.171 4.171 3.900 0.271 RESID 24 (K): C 179.309 179.309 178.737 0.572 RESID 24 (K): CA 59.041 59.041 58.809 0.232 RESID 24 (K): CB 32.387 32.387 31.834 0.553 RESID 24 (K): H 8.427 8.427 7.966 0.461 RESID 25 (A): N 123.682 123.682 118.873 4.809 RESID 25 (A): HA 4.121 4.121 4.247 -0.126 RESID 25 (A): C 178.243 178.243 177.562 0.681 RESID 25 (A): CA 54.465 54.465 52.979 1.486 RESID 25 (A): CB 17.699 17.699 18.030 -0.331 RESID 25 (A): H 8.768 8.768 7.867 0.901 RESID 26 (E): N 122.051 122.051 119.384 2.667 RESID 26 (E): HA 4.021 4.021 4.242 -0.221 RESID 26 (E): C 177.265 177.265 178.335 -1.070 RESID 26 (E): CA 58.461 58.461 58.807 -0.346 RESID 26 (E): CB 28.762 28.762 29.797 -1.035 RESID 26 (E): H 8.532 8.532 8.219 0.313 RESID 27 (A): N 122.124 122.124 121.654 0.470 RESID 27 (A): HA 4.325 4.325 4.106 0.219 RESID 27 (A): C 180.552 180.552 179.629 0.923 RESID 27 (A): CA 54.169 54.169 54.806 -0.637 RESID 27 (A): CB 17.109 17.109 18.059 -0.950 RESID 27 (A): H 8.048 8.048 8.452 -0.404 RESID 28 (R): N 120.501 120.501 117.400 3.101 RESID 28 (R): HA 4.412 4.412 4.156 0.256 RESID 28 (R): C 176.309 176.309 178.317 -2.008 RESID 28 (R): CA 55.969 55.969 58.881 -2.912 RESID 28 (R): CB 26.915 26.915 30.513 -3.598 RESID 28 (R): H 8.046 8.046 7.706 0.340 RESID 29 (R): N 122.842 122.842 119.465 3.377 RESID 29 (R): HA 3.698 3.698 4.043 -0.345 RESID 29 (R): CA 59.416 59.416 59.505 -0.089 RESID 29 (R): CB 28.148 28.148 29.267 -1.119 RESID 29 (R): H 8.908 8.908 8.016 0.892 RESID 30 (N): N 120.150 120.150 117.909 2.241 RESID 30 (N): HA 4.634 4.634 4.448 0.186 RESID 30 (N): C 175.888 175.888 177.280 -1.392 RESID 30 (N): CA 55.407 55.407 56.425 -1.018 RESID 30 (N): CB 35.935 35.935 37.992 -2.057 RESID 30 (N): H 8.402 8.402 7.727 0.675 RESID 31 (R): N 123.400 123.400 120.807 2.593 RESID 31 (R): HA 4.282 4.282 4.122 0.160 RESID 31 (R): C 177.804 177.804 178.658 -0.854 RESID 31 (R): CA 58.950 58.950 58.634 0.316 RESID 31 (R): CB 29.121 29.121 29.831 -0.710 RESID 31 (R): H 7.996 7.996 7.650 0.346 RESID 32 (L): N 119.872 119.872 119.964 -0.092 RESID 32 (L): HA 4.291 4.291 4.098 0.193 RESID 32 (L): C 180.602 180.602 179.914 0.688 RESID 32 (L): CA 57.246 57.246 58.241 -0.995 RESID 32 (L): CB 41.170 41.170 41.633 -0.463 RESID 32 (L): H 8.742 8.742 8.290 0.452 RESID 33 (L): N 124.468 124.468 118.881 5.587 RESID 33 (L): HA 4.301 4.301 4.320 -0.019 RESID 33 (L): C 177.992 177.992 179.045 -1.053 RESID 33 (L): CA 57.015 57.015 57.863 -0.848 RESID 33 (L): CB 42.239 42.239 41.764 0.475 RESID 33 (L): H 9.249 9.249 8.552 0.697 RESID 34 (G): N 109.045 109.045 107.927 1.118 RESID 34 (G): C 174.530 174.530 175.856 -1.326 RESID 34 (G): CA 47.447 47.447 47.730 -0.283 RESID 34 (G): H 8.873 8.873 8.395 0.478 RESID 35 (E): N 123.414 123.414 121.602 1.812 RESID 35 (E): HA 4.177 4.177 4.194 -0.017 RESID 35 (E): C 178.866 178.866 178.768 0.098 RESID 35 (E): CA 59.031 59.031 58.057 0.974 RESID 35 (E): CB 28.963 28.963 29.238 -0.275 RESID 35 (E): H 8.920 8.920 8.380 0.540 RESID 36 (W): N 124.774 124.774 123.159 1.615 RESID 36 (W): HA 4.583 4.583 4.281 0.302 RESID 36 (W): C 177.618 177.618 177.844 -0.226 RESID 36 (W): CA 59.618 59.618 60.297 -0.679 RESID 36 (W): CB 26.594 26.594 29.405 -2.812 RESID 36 (W): H 8.510 8.510 7.447 1.063 RESID 37 (A): N 123.777 123.777 121.021 2.756 RESID 37 (A): HA 3.377 3.377 3.108 0.269 RESID 37 (A): C 177.427 177.427 179.027 -1.600 RESID 37 (A): CA 53.849 53.849 54.494 -0.645 RESID 37 (A): CB 19.046 19.046 17.599 1.447 RESID 37 (A): H 9.122 9.122 8.460 0.662 RESID 38 (A): N 119.259 119.259 120.394 -1.135 RESID 38 (A): HA 3.494 3.494 3.087 0.407 RESID 38 (A): C 178.670 178.670 179.071 -0.401 RESID 38 (A): CA 54.443 54.443 54.788 -0.345 RESID 38 (A): CB 17.689 17.689 18.154 -0.465 RESID 38 (A): H 8.772 8.772 8.521 0.251 RESID 39 (G): N 104.027 104.027 103.754 0.273 RESID 39 (G): C 177.232 177.232 175.916 1.316 RESID 39 (G): CA 46.422 46.422 45.836 0.586 RESID 39 (G): H 7.733 7.733 7.788 -0.055 RESID 40 (L): N 125.448 125.448 120.644 4.804 RESID 40 (L): HA 4.085 4.085 4.172 -0.087 RESID 40 (L): C 178.203 178.203 177.547 0.656 RESID 40 (L): CA 56.718 56.718 55.819 0.899 RESID 40 (L): CB 41.339 41.339 42.121 -0.782 RESID 40 (L): H 7.492 7.492 7.413 0.079 RESID 41 (L): N 117.234 117.234 115.360 1.874 RESID 41 (L): HA 4.107 4.107 3.972 0.135 RESID 41 (L): C 176.119 176.119 177.832 -1.713 RESID 41 (L): CA 53.882 53.882 56.064 -2.182 RESID 41 (L): CB 41.653 41.653 41.987 -0.334 RESID 41 (L): H 7.676 7.676 7.644 0.032 RESID 42 (G): N 109.595 109.595 102.838 6.757 RESID 42 (G): C 173.775 173.775 174.746 -0.971 RESID 42 (G): CA 45.248 45.248 44.530 0.718 RESID 42 (G): H 7.869 7.869 7.511 0.358 RESID 43 (K): N 119.965 119.965 121.941 -1.976 RESID 43 (K): HA 4.712 4.712 4.455 0.257 RESID 43 (K): C 175.246 175.246 175.822 -0.576 RESID 43 (K): CA 54.770 54.770 55.953 -1.183 RESID 43 (K): CB 33.771 33.771 33.313 0.458 RESID 43 (K): H 8.079 8.079 8.005 0.074 RESID 44 (T): N 114.199 114.199 109.203 4.996 RESID 44 (T): HA 4.749 4.749 4.391 0.358 RESID 44 (T): C 174.392 174.392 175.085 -0.693 RESID 44 (T): CA 58.992 58.992 60.836 -1.844 RESID 44 (T): CB 71.762 71.762 72.564 -0.802 RESID 44 (T): H 8.934 8.934 8.039 0.895 RESID 45 (G): N 109.657 109.657 114.699 -5.042 RESID 45 (G): C 175.330 175.330 174.402 0.928 RESID 45 (G): CA 46.145 46.145 46.715 -0.570 RESID 45 (G): H 8.862 8.862 8.615 0.247 RESID 46 (D): N 128.403 128.403 122.905 5.498 RESID 46 (D): HA 4.533 4.533 4.836 -0.303 RESID 46 (D): C 177.343 177.343 177.398 -0.055 RESID 46 (D): CA 56.485 56.485 54.193 2.292 RESID 46 (D): CB 39.878 39.878 41.758 -1.880 RESID 46 (D): H 9.283 9.283 8.158 1.125 RESID 47 (D): N 121.367 121.367 121.560 -0.193 RESID 47 (D): HA 4.636 4.636 4.363 0.273 RESID 47 (D): CA 56.140 56.140 57.715 -1.575 RESID 47 (D): CB 39.976 39.976 40.959 -0.982 RESID 47 (D): H 8.488 8.488 8.083 0.405 RESID 48 (A): N 123.210 123.210 121.044 2.166 RESID 48 (A): HA 3.917 3.917 4.000 -0.083 RESID 48 (A): CA 54.047 54.047 55.297 -1.250 RESID 48 (A): CB 16.642 16.642 18.767 -2.125 RESID 48 (A): H 7.235 7.235 7.601 -0.366 RESID 49 (R): N 120.088 120.088 119.278 0.810 RESID 49 (R): HA 4.108 4.108 4.049 0.059 RESID 49 (R): CA 58.700 58.700 58.859 -0.159 RESID 49 (R): CB 29.565 29.565 30.077 -0.512 RESID 49 (R): H 7.777 7.777 7.969 -0.192 RESID 50 (A): N 120.988 120.988 122.003 -1.015 RESID 50 (A): HA 4.191 4.191 4.034 0.157 RESID 50 (A): CA 54.083 54.083 55.080 -0.997 RESID 50 (A): CB 17.279 17.279 18.350 -1.071 RESID 50 (A): H 8.350 8.350 8.242 0.108 RESID 51 (Y): N 119.264 119.264 121.042 -1.778 RESID 51 (Y): HA 4.201 4.201 4.035 0.166 RESID 51 (Y): C 178.335 178.335 177.183 1.152 RESID 51 (Y): CA 61.087 61.087 61.291 -0.204 RESID 51 (Y): CB 37.840 37.840 38.412 -0.572 RESID 51 (Y): H 8.054 8.054 8.246 -0.192 RESID 52 (A): N 124.002 124.002 118.562 5.440 RESID 52 (A): HA 3.867 3.867 4.320 -0.453 RESID 52 (A): C 178.352 178.352 176.498 1.854 RESID 52 (A): CA 55.070 55.070 53.359 1.711 RESID 52 (A): CB 16.835 16.835 18.562 -1.727 RESID 52 (A): H 8.611 8.611 8.312 0.299 RESID 53 (L): N 116.323 116.323 116.542 -0.219 RESID 53 (L): HA 4.284 4.284 4.648 -0.364 RESID 53 (L): C 177.452 177.452 176.743 0.709 RESID 53 (L): CA 55.862 55.862 54.435 1.427 RESID 53 (L): CB 41.275 41.275 41.282 -0.007 RESID 53 (L): H 7.591 7.591 7.778 -0.187 RESID 54 (T): N 110.782 110.782 112.782 -2.000 RESID 54 (T): HA 4.392 4.392 4.452 -0.060 RESID 54 (T): CA 62.390 62.390 63.272 -0.882 RESID 54 (T): H 7.947 7.947 7.811 0.136 RESID 55 (V): N 123.763 123.763 120.367 3.396 RESID 55 (V): HA 3.882 3.882 4.196 -0.314 RESID 55 (V): CA 62.744 62.744 62.488 0.256 RESID 55 (V): CB 29.871 29.871 30.110 -0.239 RESID 55 (V): H 7.171 7.171 8.204 -1.033 RESID 56 (V): N 118.917 118.917 119.798 -0.881 RESID 56 (V): HA 4.390 4.390 4.490 -0.100 RESID 56 (V): CA 60.780 60.780 62.841 -2.061 RESID 56 (V): CB 33.490 33.490 32.434 1.056 RESID 56 (V): H 7.409 7.409 7.754 -0.345 RESID 57 (T): N 115.599 115.599 119.621 -4.022 RESID 57 (T): HA 4.532 4.532 4.558 -0.026 RESID 57 (T): CA 60.614 60.614 61.928 -1.314 RESID 57 (T): CB 68.892 68.892 69.725 -0.833 RESID 57 (T): H 7.916 7.916 8.503 -0.587 RESID 58 (S): N 120.007 120.007 118.969 1.038 RESID 58 (S): HA 4.547 4.547 4.485 0.062 RESID 58 (S): CA 57.770 57.770 57.645 0.126 RESID 58 (S): CB 63.162 63.162 64.029 -0.867 RESID 58 (S): H 8.580 8.580 8.159 0.421 RESID 59 (D): N 122.731 122.731 119.966 2.765 RESID 59 (D): HA 4.690 4.690 4.283 0.407 RESID 59 (D): CA 53.456 53.456 54.222 -0.766 RESID 59 (D): CB 40.748 40.748 40.806 -0.057 RESID 59 (D): H 8.399 8.399 8.402 -0.003 RESID 60 (F): HA 4.168 4.168 4.393 -0.225 RESID 60 (F): CA 60.054 60.054 57.662 2.392 RESID 60 (F): CB 35.813 35.813 39.245 -3.432 RESID 63 (P): HA 4.596 4.596 4.485 0.111 RESID 63 (P): CA 62.948 62.948 62.523 0.425 RESID 63 (P): CB 31.527 31.527 30.270 1.257 RESID 64 (G): N 110.688 110.688 111.949 -1.261 RESID 64 (G): CA 44.670 44.670 44.933 -0.263 RESID 64 (G): H 8.725 8.725 8.437 0.288 RESID 65 (D): N 122.028 122.028 124.691 -2.663 RESID 65 (D): HA 4.663 4.663 4.750 -0.087 RESID 65 (D): CA 55.765 55.765 55.791 -0.026 RESID 65 (D): CB 40.462 40.462 41.669 -1.207 RESID 65 (D): H 8.649 8.649 8.008 0.641 RESID 67 (D): N 120.095 120.095 120.346 -0.251 RESID 67 (D): HA 4.581 4.581 4.544 0.037 RESID 67 (D): CA 56.553 56.553 57.448 -0.895 RESID 67 (D): CB 39.871 39.871 40.700 -0.830 RESID 67 (D): H 8.181 8.181 8.347 -0.166 RESID 68 (V): N 123.206 123.206 118.632 4.574 RESID 68 (V): HA 3.817 3.817 3.794 0.023 RESID 68 (V): CA 65.715 65.715 66.292 -0.577 RESID 68 (V): CB 31.425 31.425 31.390 0.035 RESID 68 (V): H 8.014 8.014 8.206 -0.192 RESID 69 (F): N 120.318 120.318 122.174 -1.856 RESID 69 (F): HA 4.122 4.122 4.125 -0.003 RESID 69 (F): CA 61.742 61.742 61.937 -0.195 RESID 69 (F): CB 38.241 38.241 39.087 -0.845 RESID 69 (F): H 8.501 8.501 7.297 1.204 RESID 70 (R): N 117.820 117.820 119.283 -1.463 RESID 70 (R): HA 3.712 3.712 3.869 -0.157 RESID 70 (R): C 178.813 178.813 178.614 0.199 RESID 70 (R): CA 58.846 58.846 59.527 -0.681 RESID 70 (R): CB 29.782 29.782 30.228 -0.446 RESID 70 (R): H 8.598 8.598 8.292 0.306 RESID 71 (K): N 121.726 121.726 120.786 0.940 RESID 71 (K): HA 4.223 4.223 4.042 0.181 RESID 71 (K): C 177.020 177.020 179.583 -2.563 RESID 71 (K): CA 58.490 58.490 59.370 -0.880 RESID 71 (K): CB 31.886 31.886 32.128 -0.242 RESID 71 (K): H 7.658 7.658 7.917 -0.259 RESID 72 (L): N 119.355 119.355 119.388 -0.033 RESID 72 (L): HA 4.025 4.025 4.139 -0.114 RESID 72 (L): C 177.378 177.378 178.497 -1.119 RESID 72 (L): CA 56.986 56.986 57.239 -0.253 RESID 72 (L): CB 41.846 41.846 41.251 0.595 RESID 72 (L): H 8.173 8.173 8.172 0.001 RESID 73 (A): N 121.169 121.169 121.347 -0.178 RESID 73 (A): HA 3.732 3.732 3.953 -0.221 RESID 73 (A): C 179.644 179.644 178.106 1.538 RESID 73 (A): CA 53.824 53.824 54.228 -0.404 RESID 73 (A): CB 16.536 16.536 18.252 -1.716 RESID 73 (A): H 9.151 9.151 8.052 1.099 RESID 74 (A): N 119.383 119.383 119.380 0.003 RESID 74 (A): HA 4.363 4.363 4.305 0.058 RESID 74 (A): C 179.752 179.752 177.062 2.690 RESID 74 (A): CA 53.524 53.524 53.050 0.474 RESID 74 (A): CB 17.644 17.644 18.711 -1.067 RESID 74 (A): H 7.379 7.379 7.602 -0.223 RESID 75 (D): N 120.226 120.226 119.501 0.725 RESID 75 (D): HA 4.495 4.495 4.729 -0.234 RESID 75 (D): C 177.704 177.704 177.513 0.191 RESID 75 (D): CA 55.987 55.987 55.142 0.845 RESID 75 (D): CB 38.944 38.944 42.912 -3.968 RESID 75 (D): H 8.474 8.474 7.581 0.893 RESID 76 (L): N 115.468 115.468 120.815 -5.347 RESID 76 (L): HA 4.392 4.392 4.384 0.008 RESID 76 (L): C 174.790 174.790 175.902 -1.112 RESID 76 (L): CA 52.624 52.624 53.062 -0.438 RESID 76 (L): CB 40.199 40.199 39.552 0.647 RESID 76 (L): H 8.599 8.599 7.931 0.668 RESID 77 (E): N 124.833 124.833 121.276 3.557 RESID 77 (E): HA 4.340 4.340 3.993 0.347 RESID 77 (E): C 176.953 176.953 177.440 -0.487 RESID 77 (E): CA 58.311 58.311 57.850 0.461 RESID 77 (E): CB 28.615 28.615 29.580 -0.965 RESID 77 (E): H 7.115 7.115 7.241 -0.126 RESID 78 (G): N 118.193 118.193 114.132 4.061 RESID 78 (G): C 173.075 173.075 174.859 -1.784 RESID 78 (G): CA 45.105 45.105 45.944 -0.839 RESID 78 (G): H 9.371 9.371 8.706 0.665 RESID 79 (K): N 120.237 120.237 118.720 1.517 RESID 79 (K): HA 4.631 4.631 4.405 0.226 RESID 79 (K): C 175.050 175.050 175.755 -0.705 RESID 79 (K): CA 55.225 55.225 56.059 -0.834 RESID 79 (K): CB 34.062 34.062 34.791 -0.729 RESID 79 (K): H 8.799 8.799 8.180 0.619 RESID 80 (A): N 121.135 121.135 122.180 -1.045 RESID 80 (A): HA 4.864 4.864 4.542 0.322 RESID 80 (A): C 174.051 174.051 174.812 -0.761 RESID 80 (A): CA 50.871 50.871 51.746 -0.875 RESID 80 (A): CB 21.127 21.127 21.538 -0.411 RESID 80 (A): H 8.126 8.126 7.987 0.139 RESID 81 (D): N 121.569 121.569 124.130 -2.561 RESID 81 (D): HA 4.868 4.868 4.796 0.072 RESID 81 (D): CA 50.969 50.969 53.197 -2.228 RESID 81 (D): CB 41.286 41.286 42.182 -0.896 RESID 81 (D): H 8.283 8.283 8.634 -0.351 RESID 82 (E): N 120.044 120.044 121.356 -1.312 RESID 82 (E): HA 4.166 4.166 4.276 -0.110 RESID 82 (E): C 177.350 177.350 178.781 -1.431 RESID 82 (E): CA 60.218 60.218 60.834 -0.616 RESID 82 (E): CB 28.625 28.625 29.691 -1.066 RESID 82 (E): H 8.891 8.891 8.833 0.058 RESID 83 (E): N 119.348 119.348 116.514 2.834 RESID 83 (E): HA 4.147 4.147 4.165 -0.018 RESID 83 (E): C 178.794 178.794 177.558 1.236 RESID 83 (E): CA 59.082 59.082 58.581 0.501 RESID 83 (E): CB 28.375 28.375 29.559 -1.184 RESID 83 (E): H 8.827 8.827 8.857 -0.030 RESID 84 (T): N 119.678 119.678 113.689 5.989 RESID 84 (T): HA 4.131 4.131 4.460 -0.329 RESID 84 (T): C 176.165 176.165 176.392 -0.227 RESID 84 (T): CA 66.422 66.422 64.177 2.245 RESID 84 (T): CB 65.645 65.645 70.558 -4.913 RESID 84 (T): H 8.552 8.552 7.869 0.683 RESID 85 (I): N 123.677 123.677 124.247 -0.570 RESID 85 (I): HA 3.819 3.819 3.904 -0.085 RESID 85 (I): C 174.809 174.809 177.921 -3.112 RESID 85 (I): CA 65.583 65.583 66.635 -1.052 RESID 85 (I): CB 38.490 38.490 37.805 0.685 RESID 85 (I): H 8.571 8.571 8.935 -0.364 RESID 86 (R): N 119.556 119.556 118.720 0.836 RESID 86 (R): HA 4.171 4.171 4.073 0.098 RESID 86 (R): CA 59.619 59.619 59.201 0.418 RESID 86 (R): CB 28.858 28.858 29.951 -1.093 RESID 86 (R): H 9.093 9.093 8.404 0.689 RESID 87 (A): N 121.431 121.431 122.443 -1.012 RESID 87 (A): HA 4.288 4.288 3.950 0.338 RESID 87 (A): CA 54.155 54.155 55.282 -1.127 RESID 87 (A): CB 17.072 17.072 18.229 -1.157 RESID 87 (A): H 8.206 8.206 7.715 0.491 RESID 88 (K): N 122.850 122.850 118.275 4.575 RESID 88 (K): HA 3.982 3.982 3.731 0.251 RESID 88 (K): CA 55.873 55.873 59.004 -3.131 RESID 88 (K): CB 29.823 29.823 31.832 -2.009 RESID 88 (K): H 8.145 8.145 8.173 -0.028 RESID 89 (M): N 118.786 118.786 117.911 0.875 RESID 89 (M): HA 3.810 3.810 4.202 -0.392 RESID 89 (M): CA 60.096 60.096 58.300 1.796 RESID 89 (M): CB 32.329 32.329 32.540 -0.211 RESID 89 (M): H 8.468 8.468 7.759 0.709 RESID 90 (V): N 120.770 120.770 120.168 0.602 RESID 90 (V): HA 3.827 3.827 3.721 0.106 RESID 90 (V): C 178.017 178.017 178.126 -0.109 RESID 90 (V): CA 65.625 65.625 66.644 -1.018 RESID 90 (V): CB 31.739 31.739 31.696 0.043 RESID 90 (V): H 7.504 7.504 7.774 -0.270 RESID 91 (E): N 124.409 124.409 119.280 5.129 RESID 91 (E): HA 3.788 3.788 4.116 -0.328 RESID 91 (E): C 177.612 177.612 176.609 1.003 RESID 91 (E): CA 58.414 58.414 58.105 0.309 RESID 91 (E): CB 31.444 31.444 28.907 2.537 RESID 91 (E): H 8.486 8.486 8.272 0.214 RESID 92 (L): N 114.680 114.680 116.240 -1.560 RESID 92 (L): HA 4.390 4.390 4.435 -0.045 RESID 92 (L): C 177.928 177.928 178.113 -0.185 RESID 92 (L): CA 55.634 55.634 54.761 0.872 RESID 92 (L): CB 40.341 40.341 42.703 -2.362 RESID 92 (L): H 8.823 8.823 7.387 1.436 RESID 93 (R): N 123.603 123.603 122.441 1.162 RESID 93 (R): HA 3.943 3.943 4.197 -0.254 RESID 93 (R): C 176.350 176.350 178.055 -1.705 RESID 93 (R): CA 59.581 59.581 58.810 0.771 RESID 93 (R): CB 28.903 28.903 30.050 -1.147 RESID 93 (R): H 7.690 7.690 8.487 -0.797 RESID 94 (A): N 122.480 122.480 119.950 2.530 RESID 94 (A): HA 4.261 4.261 4.026 0.235 RESID 94 (A): C 179.805 179.805 179.322 0.483 RESID 94 (A): CA 54.529 54.529 55.204 -0.675 RESID 94 (A): CB 16.936 16.936 18.212 -1.276 RESID 94 (A): H 7.269 7.269 7.797 -0.528 RESID 95 (T): N 116.936 116.936 114.406 2.530 RESID 95 (T): HA 4.045 4.045 3.889 0.156 RESID 95 (T): C 175.007 175.007 176.277 -1.270 RESID 95 (T): CA 65.569 65.569 67.147 -1.578 RESID 95 (T): CB 68.334 68.334 68.199 0.135 RESID 95 (T): H 8.282 8.282 8.142 0.140 RESID 96 (A): N 124.095 124.095 123.266 0.829 RESID 96 (A): HA 3.862 3.862 4.096 -0.234 RESID 96 (A): C 178.184 178.184 179.540 -1.356 RESID 96 (A): CA 54.749 54.749 54.585 0.164 RESID 96 (A): CB 18.770 18.770 18.286 0.484 RESID 96 (A): H 8.681 8.681 7.768 0.913 RESID 97 (R): N 117.328 117.328 116.411 0.917 RESID 97 (R): HA 3.786 3.786 4.094 -0.308 RESID 97 (R): C 176.770 176.770 177.745 -0.975 RESID 97 (R): CA 59.561 59.561 58.743 0.818 RESID 97 (R): CB 29.616 29.616 30.356 -0.740 RESID 97 (R): H 8.070 8.070 7.499 0.571 RESID 98 (E): N 118.245 118.245 118.590 -0.345 RESID 98 (E): HA 4.115 4.115 4.157 -0.042 RESID 98 (E): C 178.865 178.865 178.739 0.126 RESID 98 (E): CA 58.489 58.489 58.991 -0.502 RESID 98 (E): CB 28.512 28.512 29.805 -1.293 RESID 98 (E): H 7.855 7.855 7.640 0.215 RESID 99 (Q): N 119.735 119.735 119.521 0.214 RESID 99 (Q): HA 4.171 4.171 3.897 0.274 RESID 99 (Q): C 178.146 178.146 178.511 -0.365 RESID 99 (Q): CA 58.245 58.245 59.025 -0.780 RESID 99 (Q): CB 27.094 27.094 28.632 -1.538 RESID 99 (Q): H 8.312 8.312 7.955 0.357 RESID 100 (I): N 119.864 119.864 119.175 0.689 RESID 100 (I): HA 3.950 3.950 3.711 0.239 RESID 100 (I): C 178.315 178.315 178.215 0.100 RESID 100 (I): CA 61.604 61.604 63.597 -1.994 RESID 100 (I): CB 35.496 35.496 36.552 -1.056 RESID 100 (I): H 8.445 8.445 7.426 1.019 RESID 101 (I): N 120.514 120.514 119.717 0.797 RESID 101 (I): HA 4.012 4.012 3.394 0.618 RESID 101 (I): C 177.006 177.006 178.028 -1.022 RESID 101 (I): CA 62.977 62.977 64.908 -1.931 RESID 101 (I): CB 36.661 36.661 37.125 -0.464 RESID 101 (I): H 8.329 8.329 8.312 0.017 RESID 102 (S): N 116.172 116.172 115.122 1.050 RESID 102 (S): HA 4.562 4.562 4.274 0.288 RESID 102 (S): C 173.845 173.845 174.924 -1.079 RESID 102 (S): CA 59.502 59.502 60.661 -1.159 RESID 102 (S): CB 63.012 63.012 62.819 0.193 RESID 102 (S): H 7.882 7.882 7.681 0.201 RESID 103 (E): N 122.642 122.642 118.251 4.391 RESID 103 (E): HA 4.440 4.440 4.445 -0.005 RESID 103 (E): C 175.095 175.095 176.445 -1.350 RESID 103 (E): CA 55.628 55.628 55.516 0.112 RESID 103 (E): CB 29.813 29.813 30.622 -0.808 RESID 103 (E): H 7.735 7.735 7.687 0.048 N HA C CA CB H RESID 7 (R): -0.025 0.085 0.047 0.804 -0.457 -0.101 RESID 8 (E): -1.248 0.063 0.891 -0.664 -0.979 0.189 RESID 9 (R): -0.766 0.301 1.221 -0.899 1.885 -0.688 RESID 10 (A): 4.889 -0.209 1.081 -0.344 -2.910 0.581 RESID 11 (H): 3.190 -0.122 -1.221 -0.485 -2.840 0.279 RESID 12 (E): 3.056 0.082 0.363 0.894 -0.348 -0.106 RESID 13 (A): 1.713 -0.196 0.340 1.666 -1.636 0.021 RESID 14 (K): -0.053 0.244 -1.723 -1.947 -0.673 -0.227 RESID 15 (F): 0.403 -0.066 -1.865 -2.050 -0.154 -0.473 RESID 16 (A): 2.655 0.076 -0.105 -0.923 0.314 -0.480 RESID 17 (H): -1.244 0.259 ----- -0.954 -0.464 -0.078 RESID 18 (D): 1.655 0.376 ----- -2.674 0.540 -0.047 RESID 19 (A): 6.209 0.011 ----- 0.158 -0.511 -0.127 RESID 20 (E): 3.885 -0.019 ----- 1.216 -1.548 0.123 RESID 21 (L): 1.000 -0.137 ----- -2.231 -0.705 -0.033 RESID 22 (N): 1.906 0.261 ----- 0.535 2.294 -0.246 RESID 23 (F): 1.585 -0.081 ----- -0.571 -1.476 0.350 RESID 24 (K): 0.605 0.271 0.572 0.232 0.553 0.461 RESID 25 (A): 4.809 -0.126 0.681 1.486 -0.331 0.901 RESID 26 (E): 2.667 -0.221 -1.070 -0.346 -1.035 0.313 RESID 27 (A): 0.470 0.219 0.923 -0.637 -0.950 -0.404 RESID 28 (R): 3.101 0.256 -2.008 -2.912 -3.598 0.340 RESID 29 (R): 3.377 -0.345 ----- -0.089 -1.119 0.892 RESID 30 (N): 2.241 0.186 -1.392 -1.018 -2.057 0.675 RESID 31 (R): 2.593 0.160 -0.854 0.316 -0.710 0.346 RESID 32 (L): -0.092 0.193 0.688 -0.995 -0.463 0.452 RESID 33 (L): 5.587 -0.019 -1.053 -0.848 0.475 0.697 RESID 34 (G): 1.118 ----- -1.326 -0.283 ----- 0.478 RESID 35 (E): 1.812 -0.017 0.098 0.974 -0.275 0.540 RESID 36 (W): 1.615 0.302 -0.226 -0.679 -2.812 1.063 RESID 37 (A): 2.756 0.269 -1.600 -0.645 1.447 0.662 RESID 38 (A): -1.135 0.407 -0.401 -0.345 -0.465 0.251 RESID 39 (G): 0.273 ----- 1.316 0.586 ----- -0.055 RESID 40 (L): 4.804 -0.087 0.656 0.899 -0.782 0.079 RESID 41 (L): 1.874 0.135 -1.713 -2.182 -0.334 0.032 RESID 42 (G): 6.757 ----- -0.971 0.718 ----- 0.358 RESID 43 (K): -1.976 0.257 -0.576 -1.183 0.458 0.074 RESID 44 (T): 4.996 0.358 -0.693 -1.844 -0.802 0.895 RESID 45 (G): -5.042 ----- 0.928 -0.570 ----- 0.247 RESID 46 (D): 5.498 -0.303 -0.055 2.292 -1.880 1.125 RESID 47 (D): -0.193 0.273 ----- -1.575 -0.982 0.405 RESID 48 (A): 2.166 -0.083 ----- -1.250 -2.125 -0.366 RESID 49 (R): 0.810 0.059 ----- -0.159 -0.512 -0.192 RESID 50 (A): -1.015 0.157 ----- -0.997 -1.071 0.108 RESID 51 (Y): -1.778 0.166 1.152 -0.204 -0.572 -0.192 RESID 52 (A): 5.440 -0.453 1.854 1.711 -1.727 0.299 RESID 53 (L): -0.219 -0.364 0.709 1.427 -0.007 -0.187 RESID 54 (T): -2.000 -0.060 ----- -0.882 ----- 0.136 RESID 55 (V): 3.396 -0.314 ----- 0.256 -0.239 -1.033 RESID 56 (V): -0.881 -0.100 ----- -2.061 1.056 -0.345 RESID 57 (T): -4.022 -0.026 ----- -1.314 -0.833 -0.587 RESID 58 (S): 1.038 0.062 ----- 0.126 -0.867 0.421 RESID 59 (D): 2.765 0.407 ----- -0.766 -0.057 -0.003 RESID 60 (F): ----- -0.225 ----- 2.392 -3.432 ----- RESID 63 (P): ----- 0.111 ----- 0.425 1.257 ----- RESID 64 (G): -1.261 ----- ----- -0.263 ----- 0.288 RESID 65 (D): -2.663 -0.087 ----- -0.026 -1.207 0.641 RESID 67 (D): -0.251 0.037 ----- -0.895 -0.830 -0.166 RESID 68 (V): 4.574 0.023 ----- -0.577 0.035 -0.192 RESID 69 (F): -1.856 -0.003 ----- -0.195 -0.845 1.204 RESID 70 (R): -1.463 -0.157 0.199 -0.681 -0.446 0.306 RESID 71 (K): 0.940 0.181 -2.563 -0.880 -0.242 -0.259 RESID 72 (L): -0.033 -0.114 -1.119 -0.253 0.595 0.001 RESID 73 (A): -0.178 -0.221 1.538 -0.404 -1.716 1.099 RESID 74 (A): 0.003 0.058 2.690 0.474 -1.067 -0.223 RESID 75 (D): 0.725 -0.234 0.191 0.845 -3.968 0.893 RESID 76 (L): -5.347 0.008 -1.112 -0.438 0.647 0.668 RESID 77 (E): 3.557 0.347 -0.487 0.461 -0.965 -0.126 RESID 78 (G): 4.061 ----- -1.784 -0.839 ----- 0.665 RESID 79 (K): 1.517 0.226 -0.705 -0.834 -0.729 0.619 RESID 80 (A): -1.045 0.322 -0.761 -0.875 -0.411 0.139 RESID 81 (D): -2.561 0.072 ----- -2.228 -0.896 -0.351 RESID 82 (E): -1.312 -0.110 -1.431 -0.616 -1.066 0.058 RESID 83 (E): 2.834 -0.018 1.236 0.501 -1.184 -0.030 RESID 84 (T): 5.989 -0.329 -0.227 2.245 -4.913 0.683 RESID 85 (I): -0.570 -0.085 -3.112 -1.052 0.685 -0.364 RESID 86 (R): 0.836 0.098 ----- 0.418 -1.093 0.689 RESID 87 (A): -1.012 0.338 ----- -1.127 -1.157 0.491 RESID 88 (K): 4.575 0.251 ----- -3.131 -2.009 -0.028 RESID 89 (M): 0.875 -0.392 ----- 1.796 -0.211 0.709 RESID 90 (V): 0.602 0.106 -0.109 -1.018 0.043 -0.270 RESID 91 (E): 5.129 -0.328 1.003 0.309 2.537 0.214 RESID 92 (L): -1.560 -0.045 -0.185 0.872 -2.362 1.436 RESID 93 (R): 1.162 -0.254 -1.705 0.771 -1.147 -0.797 RESID 94 (A): 2.530 0.235 0.483 -0.675 -1.276 -0.528 RESID 95 (T): 2.530 0.156 -1.270 -1.578 0.135 0.140 RESID 96 (A): 0.829 -0.234 -1.356 0.164 0.484 0.913 RESID 97 (R): 0.917 -0.308 -0.975 0.818 -0.740 0.571 RESID 98 (E): -0.345 -0.042 0.126 -0.502 -1.293 0.215 RESID 99 (Q): 0.214 0.274 -0.365 -0.780 -1.538 0.357 RESID 100 (I): 0.689 0.239 0.100 -1.994 -1.056 1.019 RESID 101 (I): 0.797 0.618 -1.022 -1.931 -0.464 0.017 RESID 102 (S): 1.050 0.288 -1.079 -1.159 0.193 0.201 RESID 103 (E): 4.391 -0.005 -1.350 0.112 -0.808 0.048 DATA CS_STAT_INFO N RMS: 2.763 ppm Count: 93 Average Difference: -1.204 +/- 2.500 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 89 Average Difference: -0.037 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 1.183 ppm Count: 64 Average Difference: 0.320 +/- 1.148 ppm DATA CS_STAT_INFO CA RMS: 1.191 ppm Count: 95 Average Difference: 0.354 +/- 1.143 ppm DATA CS_STAT_INFO CB RMS: 1.449 ppm Count: 88 Average Difference: 0.758 +/- 1.242 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 93 Average Difference: -0.203 +/- 0.477 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 123.733 -1.185 RESID 4 (F): HA 4.683 4.683 4.827 -0.144 RESID 4 (F): CA 57.607 57.607 57.217 0.390 RESID 4 (F): CB 38.895 38.895 39.616 -0.721 RESID 4 (F): H 8.328 8.328 7.887 0.441 RESID 7 (R): N 121.962 121.962 121.982 -0.020 RESID 7 (R): HA 4.256 4.256 4.698 -0.442 RESID 7 (R): C 176.683 176.683 176.109 0.574 RESID 7 (R): CA 57.087 57.087 55.011 2.076 RESID 7 (R): CB 29.362 29.362 29.847 -0.485 RESID 7 (R): H 8.321 8.321 8.403 -0.082 RESID 8 (E): N 121.095 121.095 121.042 0.053 RESID 8 (E): HA 4.251 4.251 4.362 -0.111 RESID 8 (E): C 176.964 176.964 176.253 0.711 RESID 8 (E): CA 56.933 56.933 56.252 0.681 RESID 8 (E): CB 28.855 28.855 30.057 -1.202 RESID 8 (E): H 8.388 8.388 7.887 0.501 RESID 9 (R): N 121.310 121.310 124.060 -2.750 RESID 9 (R): HA 4.340 4.340 4.001 0.339 RESID 9 (R): C 176.563 176.563 174.870 1.693 RESID 9 (R): CA 56.413 56.413 56.899 -0.486 RESID 9 (R): CB 29.669 29.669 28.434 1.235 RESID 9 (R): H 8.268 8.268 9.044 -0.776 RESID 10 (A): N 124.224 124.224 117.576 6.648 RESID 10 (A): HA 4.318 4.318 4.408 -0.090 RESID 10 (A): C 178.129 178.129 176.696 1.433 RESID 10 (A): CA 52.947 52.947 52.069 0.877 RESID 10 (A): CB 17.756 17.756 19.838 -2.082 RESID 10 (A): H 8.222 8.222 8.029 0.193 RESID 11 (H): N 118.081 118.081 115.493 2.588 RESID 11 (H): HA 4.699 4.699 5.039 -0.340 RESID 11 (H): C 175.013 175.013 175.240 -0.227 RESID 11 (H): CA 56.255 56.255 56.843 -0.588 RESID 11 (H): CB 28.767 28.767 32.014 -3.247 RESID 11 (H): H 8.486 8.486 8.379 0.107 RESID 12 (E): N 121.492 121.492 119.748 1.744 RESID 12 (E): HA 4.278 4.278 4.504 -0.226 RESID 12 (E): C 176.808 176.808 176.548 0.260 RESID 12 (E): CA 57.621 57.621 56.630 0.991 RESID 12 (E): CB 28.853 28.853 30.284 -1.431 RESID 12 (E): H 8.370 8.370 8.635 -0.265 RESID 13 (A): N 123.583 123.583 123.111 0.472 RESID 13 (A): HA 4.304 4.304 4.380 -0.076 RESID 13 (A): C 178.197 178.197 179.512 -1.315 RESID 13 (A): CA 54.051 54.051 53.990 0.061 RESID 13 (A): CB 17.788 17.788 18.686 -0.897 RESID 13 (A): H 8.426 8.426 8.123 0.303 RESID 14 (K): N 119.772 119.772 119.669 0.103 RESID 14 (K): HA 4.218 4.218 3.976 0.242 RESID 14 (K): C 176.757 176.757 177.837 -1.080 RESID 14 (K): CA 57.110 57.110 59.090 -1.980 RESID 14 (K): CB 31.743 31.743 32.028 -0.285 RESID 14 (K): H 8.073 8.073 8.240 -0.167 RESID 15 (F): N 118.073 118.073 114.049 4.024 RESID 15 (F): HA 4.444 4.444 4.612 -0.168 RESID 15 (F): C 175.635 175.635 174.824 0.811 RESID 15 (F): CA 59.001 59.001 57.951 1.050 RESID 15 (F): CB 38.491 38.491 38.978 -0.487 RESID 15 (F): H 7.926 7.926 8.020 -0.094 RESID 16 (A): N 122.453 122.453 118.364 4.089 RESID 16 (A): HA 4.306 4.306 4.620 -0.314 RESID 16 (A): C 177.641 177.641 176.665 0.976 RESID 16 (A): CA 53.052 53.052 51.762 1.290 RESID 16 (A): CB 18.021 18.021 19.161 -1.140 RESID 16 (A): H 8.137 8.137 7.631 0.506 RESID 17 (H): N 115.587 115.587 117.182 -1.595 RESID 17 (H): HA 4.825 4.825 4.738 0.087 RESID 17 (H): CA 55.095 55.095 56.052 -0.957 RESID 17 (H): CB 28.958 28.958 30.335 -1.377 RESID 17 (H): H 8.051 8.051 8.171 -0.120 RESID 18 (D): N 121.432 121.432 119.684 1.748 RESID 18 (D): HA 4.790 4.790 4.804 -0.014 RESID 18 (D): CA 53.582 53.582 53.440 0.142 RESID 18 (D): CB 40.787 40.787 42.642 -1.855 RESID 18 (D): H 7.913 7.913 7.672 0.241 RESID 19 (A): N 126.983 126.983 121.886 5.097 RESID 19 (A): HA 4.296 4.296 4.366 -0.070 RESID 19 (A): CA 54.047 54.047 53.830 0.217 RESID 19 (A): CB 17.859 17.859 19.876 -2.017 RESID 19 (A): H 8.599 8.599 8.457 0.142 RESID 20 (E): N 119.997 119.997 118.890 1.107 RESID 20 (E): HA 4.329 4.329 4.127 0.202 RESID 20 (E): CA 58.378 58.378 59.035 -0.657 RESID 20 (E): CB 28.877 28.877 30.004 -1.127 RESID 20 (E): H 8.377 8.377 8.638 -0.261 RESID 21 (L): N 122.484 122.484 118.144 4.340 RESID 21 (L): HA 4.163 4.163 4.381 -0.218 RESID 21 (L): CA 57.125 57.125 57.391 -0.266 RESID 21 (L): CB 41.030 41.030 41.943 -0.913 RESID 21 (L): H 8.117 8.117 7.915 0.202 RESID 22 (N): N 117.879 117.879 117.788 0.091 RESID 22 (N): HA 4.692 4.692 4.738 -0.046 RESID 22 (N): CA 56.338 56.338 55.867 0.471 RESID 22 (N): CB 40.138 40.138 39.210 0.928 RESID 22 (N): H 8.507 8.507 7.616 0.891 RESID 23 (F): N 121.096 121.096 120.751 0.345 RESID 23 (F): HA 4.463 4.463 4.219 0.244 RESID 23 (F): CA 60.239 60.239 61.287 -1.048 RESID 23 (F): CB 38.032 38.032 38.667 -0.635 RESID 23 (F): H 8.465 8.465 7.690 0.775 RESID 24 (K): N 120.580 120.580 120.071 0.509 RESID 24 (K): HA 4.171 4.171 3.898 0.273 RESID 24 (K): C 179.309 179.309 178.425 0.884 RESID 24 (K): CA 59.041 59.041 59.386 -0.345 RESID 24 (K): CB 32.387 32.387 31.094 1.293 RESID 24 (K): H 8.427 8.427 8.105 0.322 RESID 25 (A): N 123.682 123.682 122.359 1.323 RESID 25 (A): HA 4.121 4.121 3.944 0.177 RESID 25 (A): C 178.243 178.243 179.239 -0.996 RESID 25 (A): CA 54.465 54.465 54.773 -0.308 RESID 25 (A): CB 17.699 17.699 18.217 -0.518 RESID 25 (A): H 8.768 8.768 7.550 1.218 RESID 26 (E): N 122.051 122.051 119.471 2.580 RESID 26 (E): HA 4.021 4.021 3.721 0.300 RESID 26 (E): C 177.265 177.265 178.482 -1.217 RESID 26 (E): CA 58.461 58.461 59.697 -1.236 RESID 26 (E): CB 28.762 28.762 29.290 -0.528 RESID 26 (E): H 8.532 8.532 7.626 0.906 RESID 27 (A): N 122.124 122.124 121.473 0.651 RESID 27 (A): HA 4.325 4.325 3.774 0.551 RESID 27 (A): C 180.552 180.552 179.362 1.190 RESID 27 (A): CA 54.169 54.169 55.617 -1.448 RESID 27 (A): CB 17.109 17.109 18.161 -1.052 RESID 27 (A): H 8.048 8.048 7.958 0.090 RESID 28 (R): N 120.501 120.501 117.986 2.515 RESID 28 (R): HA 4.412 4.412 4.083 0.329 RESID 28 (R): C 176.309 176.309 179.122 -2.813 RESID 28 (R): CA 55.969 55.969 58.308 -2.339 RESID 28 (R): CB 26.915 26.915 29.879 -2.964 RESID 28 (R): H 8.046 8.046 7.642 0.404 RESID 29 (R): N 122.842 122.842 119.176 3.666 RESID 29 (R): HA 3.698 3.698 4.094 -0.396 RESID 29 (R): CA 59.416 59.416 59.295 0.121 RESID 29 (R): CB 28.148 28.148 29.812 -1.665 RESID 29 (R): H 8.908 8.908 7.892 1.016 RESID 30 (N): N 120.150 120.150 118.564 1.586 RESID 30 (N): HA 4.634 4.634 4.457 0.177 RESID 30 (N): C 175.888 175.888 177.373 -1.485 RESID 30 (N): CA 55.407 55.407 55.782 -0.375 RESID 30 (N): CB 35.935 35.935 38.134 -2.199 RESID 30 (N): H 8.402 8.402 8.150 0.252 RESID 31 (R): N 123.400 123.400 120.927 2.473 RESID 31 (R): HA 4.282 4.282 3.977 0.305 RESID 31 (R): C 177.804 177.804 178.382 -0.578 RESID 31 (R): CA 58.950 58.950 59.857 -0.907 RESID 31 (R): CB 29.121 29.121 30.128 -1.007 RESID 31 (R): H 7.996 7.996 8.292 -0.296 RESID 32 (L): N 119.872 119.872 117.984 1.888 RESID 32 (L): HA 4.291 4.291 4.285 0.006 RESID 32 (L): C 180.602 180.602 179.647 0.955 RESID 32 (L): CA 57.246 57.246 57.570 -0.324 RESID 32 (L): CB 41.170 41.170 41.751 -0.581 RESID 32 (L): H 8.742 8.742 7.691 1.051 RESID 33 (L): N 124.468 124.468 120.344 4.124 RESID 33 (L): HA 4.301 4.301 4.141 0.160 RESID 33 (L): C 177.992 177.992 178.468 -0.476 RESID 33 (L): CA 57.015 57.015 57.970 -0.955 RESID 33 (L): CB 42.239 42.239 42.194 0.045 RESID 33 (L): H 9.249 9.249 7.687 1.562 RESID 34 (G): N 109.045 109.045 106.294 2.751 RESID 34 (G): C 174.530 174.530 175.907 -1.377 RESID 34 (G): CA 47.447 47.447 47.503 -0.056 RESID 34 (G): H 8.873 8.873 8.746 0.127 RESID 35 (E): N 123.414 123.414 122.818 0.596 RESID 35 (E): HA 4.177 4.177 4.148 0.029 RESID 35 (E): C 178.866 178.866 178.284 0.582 RESID 35 (E): CA 59.031 59.031 58.761 0.270 RESID 35 (E): CB 28.963 28.963 28.921 0.042 RESID 35 (E): H 8.920 8.920 8.269 0.651 RESID 36 (W): N 124.774 124.774 122.936 1.838 RESID 36 (W): HA 4.583 4.583 4.183 0.400 RESID 36 (W): C 177.618 177.618 178.019 -0.401 RESID 36 (W): CA 59.618 59.618 61.030 -1.412 RESID 36 (W): CB 26.594 26.594 29.371 -2.777 RESID 36 (W): H 8.510 8.510 7.572 0.938 RESID 37 (A): N 123.777 123.777 120.008 3.769 RESID 37 (A): HA 3.377 3.377 3.314 0.063 RESID 37 (A): C 177.427 177.427 179.036 -1.609 RESID 37 (A): CA 53.849 53.849 54.634 -0.785 RESID 37 (A): CB 19.046 19.046 17.803 1.243 RESID 37 (A): H 9.122 9.122 8.343 0.779 RESID 38 (A): N 119.259 119.259 120.757 -1.498 RESID 38 (A): HA 3.494 3.494 3.285 0.209 RESID 38 (A): C 178.670 178.670 179.200 -0.530 RESID 38 (A): CA 54.443 54.443 54.842 -0.399 RESID 38 (A): CB 17.689 17.689 18.212 -0.523 RESID 38 (A): H 8.772 8.772 8.194 0.578 RESID 39 (G): N 104.027 104.027 105.543 -1.516 RESID 39 (G): C 177.232 177.232 176.060 1.172 RESID 39 (G): CA 46.422 46.422 46.817 -0.395 RESID 39 (G): H 7.733 7.733 7.819 -0.086 RESID 40 (L): N 125.448 125.448 120.914 4.534 RESID 40 (L): HA 4.085 4.085 3.913 0.172 RESID 40 (L): C 178.203 178.203 177.906 0.297 RESID 40 (L): CA 56.718 56.718 56.120 0.598 RESID 40 (L): CB 41.339 41.339 41.794 -0.454 RESID 40 (L): H 7.492 7.492 7.061 0.431 RESID 41 (L): N 117.234 117.234 114.904 2.330 RESID 41 (L): HA 4.107 4.107 3.959 0.148 RESID 41 (L): C 176.119 176.119 177.948 -1.829 RESID 41 (L): CA 53.882 53.882 56.018 -2.136 RESID 41 (L): CB 41.653 41.653 41.656 -0.003 RESID 41 (L): H 7.676 7.676 7.495 0.181 RESID 42 (G): N 109.595 109.595 104.532 5.063 RESID 42 (G): C 173.775 173.775 174.722 -0.947 RESID 42 (G): CA 45.248 45.248 44.841 0.407 RESID 42 (G): H 7.869 7.869 7.430 0.439 RESID 43 (K): N 119.965 119.965 120.256 -0.291 RESID 43 (K): HA 4.712 4.712 4.598 0.114 RESID 43 (K): C 175.246 175.246 175.940 -0.694 RESID 43 (K): CA 54.770 54.770 55.001 -0.231 RESID 43 (K): CB 33.771 33.771 33.447 0.324 RESID 43 (K): H 8.079 8.079 8.063 0.016 RESID 44 (T): N 114.199 114.199 107.997 6.202 RESID 44 (T): HA 4.749 4.749 4.397 0.352 RESID 44 (T): C 174.392 174.392 174.298 0.094 RESID 44 (T): CA 58.992 58.992 60.514 -1.522 RESID 44 (T): CB 71.762 71.762 72.070 -0.308 RESID 44 (T): H 8.934 8.934 7.889 1.045 RESID 45 (G): N 109.657 109.657 109.704 -0.047 RESID 45 (G): C 175.330 175.330 174.220 1.110 RESID 45 (G): CA 46.145 46.145 46.689 -0.544 RESID 45 (G): H 8.862 8.862 8.635 0.227 RESID 46 (D): N 128.403 128.403 124.623 3.780 RESID 46 (D): HA 4.533 4.533 4.836 -0.303 RESID 46 (D): C 177.343 177.343 176.870 0.473 RESID 46 (D): CA 56.485 56.485 53.928 2.557 RESID 46 (D): CB 39.878 39.878 41.255 -1.377 RESID 46 (D): H 9.283 9.283 8.393 0.890 RESID 47 (D): N 121.367 121.367 121.456 -0.089 RESID 47 (D): HA 4.636 4.636 4.401 0.235 RESID 47 (D): CA 56.140 56.140 57.427 -1.287 RESID 47 (D): CB 39.976 39.976 40.882 -0.906 RESID 47 (D): H 8.488 8.488 8.245 0.243 RESID 48 (A): N 123.210 123.210 121.102 2.108 RESID 48 (A): HA 3.917 3.917 4.058 -0.141 RESID 48 (A): CA 54.047 54.047 54.780 -0.733 RESID 48 (A): CB 16.642 16.642 18.682 -2.040 RESID 48 (A): H 7.235 7.235 7.839 -0.604 RESID 49 (R): N 120.088 120.088 119.786 0.302 RESID 49 (R): HA 4.108 4.108 4.023 0.085 RESID 49 (R): CA 58.700 58.700 59.137 -0.437 RESID 49 (R): CB 29.565 29.565 30.177 -0.612 RESID 49 (R): H 7.777 7.777 7.594 0.183 RESID 50 (A): N 120.988 120.988 120.881 0.107 RESID 50 (A): HA 4.191 4.191 4.039 0.152 RESID 50 (A): CA 54.083 54.083 54.825 -0.742 RESID 50 (A): CB 17.279 17.279 18.389 -1.110 RESID 50 (A): H 8.350 8.350 7.536 0.814 RESID 51 (Y): N 119.264 119.264 118.127 1.137 RESID 51 (Y): HA 4.201 4.201 4.178 0.023 RESID 51 (Y): C 178.335 178.335 177.440 0.895 RESID 51 (Y): CA 61.087 61.087 60.934 0.153 RESID 51 (Y): CB 37.840 37.840 38.774 -0.934 RESID 51 (Y): H 8.054 8.054 7.818 0.236 RESID 52 (A): N 124.002 124.002 120.115 3.887 RESID 52 (A): HA 3.867 3.867 4.230 -0.363 RESID 52 (A): C 178.352 178.352 177.670 0.682 RESID 52 (A): CA 55.070 55.070 53.857 1.213 RESID 52 (A): CB 16.835 16.835 18.942 -2.107 RESID 52 (A): H 8.611 8.611 7.774 0.837 RESID 53 (L): N 116.323 116.323 114.804 1.519 RESID 53 (L): HA 4.284 4.284 4.490 -0.206 RESID 53 (L): C 177.452 177.452 176.644 0.808 RESID 53 (L): CA 55.862 55.862 54.654 1.208 RESID 53 (L): CB 41.275 41.275 41.081 0.194 RESID 53 (L): H 7.591 7.591 7.556 0.035 RESID 54 (T): N 110.782 110.782 113.197 -2.415 RESID 54 (T): HA 4.392 4.392 4.383 0.009 RESID 54 (T): CA 62.390 62.390 62.405 -0.015 RESID 54 (T): H 7.947 7.947 7.461 0.486 RESID 55 (V): N 123.763 123.763 121.342 2.421 RESID 55 (V): HA 3.882 3.882 3.928 -0.046 RESID 55 (V): CA 62.744 62.744 62.889 -0.145 RESID 55 (V): CB 29.871 29.871 32.429 -2.558 RESID 55 (V): H 7.171 7.171 7.715 -0.544 RESID 56 (V): N 118.917 118.917 117.505 1.412 RESID 56 (V): HA 4.390 4.390 4.202 0.188 RESID 56 (V): CA 60.780 60.780 61.392 -0.612 RESID 56 (V): CB 33.490 33.490 30.918 2.572 RESID 56 (V): H 7.409 7.409 7.597 -0.188 RESID 57 (T): N 115.599 115.599 122.218 -6.619 RESID 57 (T): HA 4.532 4.532 4.478 0.054 RESID 57 (T): CA 60.614 60.614 63.230 -2.616 RESID 57 (T): CB 68.892 68.892 69.412 -0.520 RESID 57 (T): H 7.916 7.916 8.794 -0.878 RESID 58 (S): N 120.007 120.007 115.799 4.208 RESID 58 (S): HA 4.547 4.547 4.508 0.038 RESID 58 (S): CA 57.770 57.770 58.424 -0.654 RESID 58 (S): CB 63.162 63.162 64.419 -1.257 RESID 58 (S): H 8.580 8.580 8.247 0.333 RESID 59 (D): N 122.731 122.731 123.362 -0.631 RESID 59 (D): HA 4.690 4.690 4.564 0.126 RESID 59 (D): CA 53.456 53.456 55.460 -2.004 RESID 59 (D): CB 40.748 40.748 41.087 -0.339 RESID 59 (D): H 8.399 8.399 7.916 0.483 RESID 60 (F): HA 4.168 4.168 4.494 -0.326 RESID 60 (F): CA 60.054 60.054 60.009 0.045 RESID 60 (F): CB 35.813 35.813 39.658 -3.845 RESID 63 (P): HA 4.596 4.596 4.428 0.168 RESID 63 (P): CA 62.948 62.948 62.917 0.031 RESID 63 (P): CB 31.527 31.527 32.432 -0.905 RESID 64 (G): N 110.688 110.688 107.578 3.110 RESID 64 (G): CA 44.670 44.670 44.456 0.213 RESID 64 (G): H 8.725 8.725 7.808 0.917 RESID 65 (D): N 122.028 122.028 123.720 -1.692 RESID 65 (D): HA 4.663 4.663 4.789 -0.126 RESID 65 (D): CA 55.765 55.765 52.798 2.966 RESID 65 (D): CB 40.462 40.462 39.798 0.664 RESID 65 (D): H 8.649 8.649 8.639 0.010 RESID 67 (D): N 120.095 120.095 120.197 -0.102 RESID 67 (D): HA 4.581 4.581 4.587 -0.006 RESID 67 (D): CA 56.553 56.553 56.213 0.340 RESID 67 (D): CB 39.871 39.871 40.713 -0.842 RESID 67 (D): H 8.181 8.181 8.014 0.167 RESID 68 (V): N 123.206 123.206 120.292 2.914 RESID 68 (V): HA 3.817 3.817 3.745 0.072 RESID 68 (V): CA 65.715 65.715 65.627 0.088 RESID 68 (V): CB 31.425 31.425 31.771 -0.346 RESID 68 (V): H 8.014 8.014 8.097 -0.083 RESID 69 (F): N 120.318 120.318 120.162 0.156 RESID 69 (F): HA 4.122 4.122 4.266 -0.144 RESID 69 (F): CA 61.742 61.742 61.807 -0.065 RESID 69 (F): CB 38.241 38.241 39.128 -0.887 RESID 69 (F): H 8.501 8.501 7.872 0.629 RESID 70 (R): N 117.820 117.820 119.399 -1.579 RESID 70 (R): HA 3.712 3.712 4.073 -0.361 RESID 70 (R): C 178.813 178.813 178.723 0.090 RESID 70 (R): CA 58.846 58.846 58.818 0.028 RESID 70 (R): CB 29.782 29.782 29.702 0.080 RESID 70 (R): H 8.598 8.598 7.873 0.725 RESID 71 (K): N 121.726 121.726 120.327 1.399 RESID 71 (K): HA 4.223 4.223 4.170 0.053 RESID 71 (K): C 177.020 177.020 178.754 -1.734 RESID 71 (K): CA 58.490 58.490 59.188 -0.698 RESID 71 (K): CB 31.886 31.886 32.628 -0.742 RESID 71 (K): H 7.658 7.658 7.829 -0.171 RESID 72 (L): N 119.355 119.355 120.561 -1.206 RESID 72 (L): HA 4.025 4.025 3.984 0.041 RESID 72 (L): C 177.378 177.378 179.122 -1.744 RESID 72 (L): CA 56.986 56.986 58.436 -1.450 RESID 72 (L): CB 41.846 41.846 41.189 0.657 RESID 72 (L): H 8.173 8.173 8.225 -0.052 RESID 73 (A): N 121.169 121.169 120.955 0.214 RESID 73 (A): HA 3.732 3.732 3.713 0.019 RESID 73 (A): C 179.644 179.644 178.903 0.741 RESID 73 (A): CA 53.824 53.824 54.949 -1.125 RESID 73 (A): CB 16.536 16.536 18.018 -1.482 RESID 73 (A): H 9.151 9.151 8.339 0.812 RESID 74 (A): N 119.383 119.383 119.242 0.141 RESID 74 (A): HA 4.363 4.363 4.087 0.276 RESID 74 (A): C 179.752 179.752 179.667 0.085 RESID 74 (A): CA 53.524 53.524 54.199 -0.675 RESID 74 (A): CB 17.644 17.644 18.324 -0.680 RESID 74 (A): H 7.379 7.379 7.451 -0.072 RESID 75 (D): N 120.226 120.226 118.966 1.260 RESID 75 (D): HA 4.495 4.495 4.558 -0.063 RESID 75 (D): C 177.704 177.704 177.290 0.414 RESID 75 (D): CA 55.987 55.987 57.314 -1.327 RESID 75 (D): CB 38.944 38.944 41.513 -2.569 RESID 75 (D): H 8.474 8.474 7.734 0.740 RESID 76 (L): N 115.468 115.468 116.451 -0.983 RESID 76 (L): HA 4.392 4.392 4.432 -0.040 RESID 76 (L): C 174.790 174.790 175.932 -1.142 RESID 76 (L): CA 52.624 52.624 53.497 -0.873 RESID 76 (L): CB 40.199 40.199 42.356 -2.158 RESID 76 (L): H 8.599 8.599 7.700 0.899 RESID 77 (E): N 124.833 124.833 121.440 3.393 RESID 77 (E): HA 4.340 4.340 3.873 0.467 RESID 77 (E): C 176.953 176.953 176.790 0.163 RESID 77 (E): CA 58.311 58.311 58.402 -0.091 RESID 77 (E): CB 28.615 28.615 29.191 -0.576 RESID 77 (E): H 7.115 7.115 7.642 -0.527 RESID 78 (G): N 118.193 118.193 114.578 3.615 RESID 78 (G): C 173.075 173.075 175.435 -2.360 RESID 78 (G): CA 45.105 45.105 45.823 -0.718 RESID 78 (G): H 9.371 9.371 8.507 0.864 RESID 79 (K): N 120.237 120.237 121.658 -1.421 RESID 79 (K): HA 4.631 4.631 4.087 0.544 RESID 79 (K): C 175.050 175.050 175.714 -0.664 RESID 79 (K): CA 55.225 55.225 57.043 -1.818 RESID 79 (K): CB 34.062 34.062 32.779 1.283 RESID 79 (K): H 8.799 8.799 7.958 0.841 RESID 80 (A): N 121.135 121.135 120.076 1.059 RESID 80 (A): HA 4.864 4.864 4.568 0.296 RESID 80 (A): C 174.051 174.051 174.715 -0.664 RESID 80 (A): CA 50.871 50.871 51.362 -0.492 RESID 80 (A): CB 21.127 21.127 21.398 -0.271 RESID 80 (A): H 8.126 8.126 7.306 0.820 RESID 81 (D): N 121.569 121.569 122.110 -0.541 RESID 81 (D): HA 4.868 4.868 4.861 0.007 RESID 81 (D): CA 50.969 50.969 53.001 -2.032 RESID 81 (D): CB 41.286 41.286 43.400 -2.114 RESID 81 (D): H 8.283 8.283 8.273 0.010 RESID 82 (E): N 120.044 120.044 122.159 -2.115 RESID 82 (E): HA 4.166 4.166 4.277 -0.111 RESID 82 (E): C 177.350 177.350 178.374 -1.024 RESID 82 (E): CA 60.218 60.218 61.036 -0.819 RESID 82 (E): CB 28.625 28.625 29.872 -1.247 RESID 82 (E): H 8.891 8.891 8.916 -0.025 RESID 83 (E): N 119.348 119.348 118.399 0.949 RESID 83 (E): HA 4.147 4.147 4.077 0.070 RESID 83 (E): C 178.794 178.794 179.180 -0.386 RESID 83 (E): CA 59.082 59.082 59.635 -0.553 RESID 83 (E): CB 28.375 28.375 29.213 -0.838 RESID 83 (E): H 8.827 8.827 8.776 0.051 RESID 84 (T): N 119.678 119.678 114.881 4.797 RESID 84 (T): HA 4.131 4.131 4.186 -0.056 RESID 84 (T): C 176.165 176.165 176.735 -0.570 RESID 84 (T): CA 66.422 66.422 65.457 0.965 RESID 84 (T): CB 65.645 65.645 68.797 -3.152 RESID 84 (T): H 8.552 8.552 7.641 0.911 RESID 85 (I): N 123.677 123.677 123.427 0.250 RESID 85 (I): HA 3.819 3.819 3.685 0.134 RESID 85 (I): C 174.809 174.809 177.806 -2.997 RESID 85 (I): CA 65.583 65.583 65.961 -0.378 RESID 85 (I): CB 38.490 38.490 37.783 0.707 RESID 85 (I): H 8.571 8.571 8.127 0.444 RESID 86 (R): N 119.556 119.556 119.273 0.283 RESID 86 (R): HA 4.171 4.171 4.107 0.064 RESID 86 (R): CA 59.619 59.619 59.195 0.424 RESID 86 (R): CB 28.858 28.858 29.651 -0.793 RESID 86 (R): H 9.093 9.093 8.889 0.204 RESID 87 (A): N 121.431 121.431 122.722 -1.291 RESID 87 (A): HA 4.288 4.288 4.030 0.258 RESID 87 (A): CA 54.155 54.155 55.322 -1.167 RESID 87 (A): CB 17.072 17.072 17.983 -0.911 RESID 87 (A): H 8.206 8.206 7.620 0.586 RESID 88 (K): N 122.850 122.850 118.319 4.531 RESID 88 (K): HA 3.982 3.982 3.760 0.222 RESID 88 (K): CA 55.873 55.873 58.763 -2.890 RESID 88 (K): CB 29.823 29.823 31.459 -1.637 RESID 88 (K): H 8.145 8.145 7.923 0.222 RESID 89 (M): N 118.786 118.786 119.216 -0.430 RESID 89 (M): HA 3.810 3.810 4.041 -0.231 RESID 89 (M): CA 60.096 60.096 58.824 1.272 RESID 89 (M): CB 32.329 32.329 32.584 -0.255 RESID 89 (M): H 8.468 8.468 8.070 0.398 RESID 90 (V): N 120.770 120.770 117.597 3.173 RESID 90 (V): HA 3.827 3.827 3.577 0.250 RESID 90 (V): C 178.017 178.017 177.499 0.518 RESID 90 (V): CA 65.625 65.625 66.064 -0.439 RESID 90 (V): CB 31.739 31.739 31.878 -0.139 RESID 90 (V): H 7.504 7.504 8.201 -0.697 RESID 91 (E): N 124.409 124.409 120.628 3.781 RESID 91 (E): HA 3.788 3.788 3.971 -0.183 RESID 91 (E): C 177.612 177.612 179.325 -1.713 RESID 91 (E): CA 58.414 58.414 59.563 -1.149 RESID 91 (E): CB 31.444 31.444 29.779 1.665 RESID 91 (E): H 8.486 8.486 8.194 0.292 RESID 92 (L): N 114.680 114.680 117.826 -3.146 RESID 92 (L): HA 4.390 4.390 4.211 0.179 RESID 92 (L): C 177.928 177.928 179.572 -1.644 RESID 92 (L): CA 55.634 55.634 56.491 -0.857 RESID 92 (L): CB 40.341 40.341 40.358 -0.018 RESID 92 (L): H 8.823 8.823 7.978 0.845 RESID 93 (R): N 123.603 123.603 120.620 2.983 RESID 93 (R): HA 3.943 3.943 4.029 -0.086 RESID 93 (R): C 176.350 176.350 178.183 -1.833 RESID 93 (R): CA 59.581 59.581 58.880 0.701 RESID 93 (R): CB 28.903 28.903 29.531 -0.628 RESID 93 (R): H 7.690 7.690 7.515 0.175 RESID 94 (A): N 122.480 122.480 120.621 1.859 RESID 94 (A): HA 4.261 4.261 4.139 0.122 RESID 94 (A): C 179.805 179.805 179.800 0.005 RESID 94 (A): CA 54.529 54.529 55.040 -0.511 RESID 94 (A): CB 16.936 16.936 18.404 -1.468 RESID 94 (A): H 7.269 7.269 8.007 -0.738 RESID 95 (T): N 116.936 116.936 113.700 3.236 RESID 95 (T): HA 4.045 4.045 4.114 -0.069 RESID 95 (T): C 175.007 175.007 176.131 -1.124 RESID 95 (T): CA 65.569 65.569 66.348 -0.779 RESID 95 (T): CB 68.334 68.334 68.848 -0.514 RESID 95 (T): H 8.282 8.282 8.059 0.223 RESID 96 (A): N 124.095 124.095 123.357 0.738 RESID 96 (A): HA 3.862 3.862 3.888 -0.026 RESID 96 (A): C 178.184 178.184 178.783 -0.599 RESID 96 (A): CA 54.749 54.749 54.974 -0.225 RESID 96 (A): CB 18.770 18.770 18.446 0.324 RESID 96 (A): H 8.681 8.681 7.697 0.984 RESID 97 (R): N 117.328 117.328 118.736 -1.408 RESID 97 (R): HA 3.786 3.786 3.896 -0.110 RESID 97 (R): C 176.770 176.770 178.447 -1.677 RESID 97 (R): CA 59.561 59.561 59.522 0.039 RESID 97 (R): CB 29.616 29.616 29.666 -0.050 RESID 97 (R): H 8.070 8.070 7.852 0.218 RESID 98 (E): N 118.245 118.245 118.825 -0.580 RESID 98 (E): HA 4.115 4.115 4.072 0.043 RESID 98 (E): C 178.865 178.865 179.078 -0.213 RESID 98 (E): CA 58.489 58.489 59.070 -0.581 RESID 98 (E): CB 28.512 28.512 29.505 -0.993 RESID 98 (E): H 7.855 7.855 7.778 0.077 RESID 99 (Q): N 119.735 119.735 119.328 0.407 RESID 99 (Q): HA 4.171 4.171 4.018 0.153 RESID 99 (Q): C 178.146 178.146 178.691 -0.545 RESID 99 (Q): CA 58.245 58.245 58.648 -0.403 RESID 99 (Q): CB 27.094 27.094 28.451 -1.357 RESID 99 (Q): H 8.312 8.312 7.794 0.518 RESID 100 (I): N 119.864 119.864 119.193 0.671 RESID 100 (I): HA 3.950 3.950 3.744 0.206 RESID 100 (I): C 178.315 178.315 178.032 0.283 RESID 100 (I): CA 61.604 61.604 64.196 -2.592 RESID 100 (I): CB 35.496 35.496 37.013 -1.517 RESID 100 (I): H 8.445 8.445 7.821 0.624 RESID 101 (I): N 120.514 120.514 118.504 2.010 RESID 101 (I): HA 4.012 4.012 4.063 -0.051 RESID 101 (I): C 177.006 177.006 178.601 -1.595 RESID 101 (I): CA 62.977 62.977 63.065 -0.088 RESID 101 (I): CB 36.661 36.661 37.380 -0.719 RESID 101 (I): H 8.329 8.329 7.914 0.415 RESID 102 (S): N 116.172 116.172 116.080 0.092 RESID 102 (S): HA 4.562 4.562 4.267 0.295 RESID 102 (S): C 173.845 173.845 175.814 -1.969 RESID 102 (S): CA 59.502 59.502 60.942 -1.440 RESID 102 (S): CB 63.012 63.012 62.943 0.069 RESID 102 (S): H 7.882 7.882 8.014 -0.132 RESID 103 (E): N 122.642 122.642 119.827 2.815 RESID 103 (E): HA 4.440 4.440 4.384 0.056 RESID 103 (E): C 175.095 175.095 176.261 -1.166 RESID 103 (E): CA 55.628 55.628 55.731 -0.103 RESID 103 (E): CB 29.813 29.813 30.030 -0.217 RESID 103 (E): H 7.735 7.735 7.639 0.096 N HA C CA CB H RESID 7 (R): -0.020 -0.442 0.574 2.076 -0.485 -0.082 RESID 8 (E): 0.053 -0.111 0.711 0.681 -1.202 0.501 RESID 9 (R): -2.750 0.339 1.693 -0.486 1.235 -0.776 RESID 10 (A): 6.648 -0.090 1.433 0.877 -2.082 0.193 RESID 11 (H): 2.588 -0.340 -0.227 -0.588 -3.247 0.107 RESID 12 (E): 1.744 -0.226 0.260 0.991 -1.431 -0.265 RESID 13 (A): 0.472 -0.076 -1.315 0.061 -0.897 0.303 RESID 14 (K): 0.103 0.242 -1.080 -1.980 -0.285 -0.167 RESID 15 (F): 4.024 -0.168 0.811 1.050 -0.487 -0.094 RESID 16 (A): 4.089 -0.314 0.976 1.290 -1.140 0.506 RESID 17 (H): -1.595 0.087 ----- -0.957 -1.377 -0.120 RESID 18 (D): 1.748 -0.014 ----- 0.142 -1.855 0.241 RESID 19 (A): 5.097 -0.070 ----- 0.217 -2.017 0.142 RESID 20 (E): 1.107 0.202 ----- -0.657 -1.127 -0.261 RESID 21 (L): 4.340 -0.218 ----- -0.266 -0.913 0.202 RESID 22 (N): 0.091 -0.046 ----- 0.471 0.928 0.891 RESID 23 (F): 0.345 0.244 ----- -1.048 -0.635 0.775 RESID 24 (K): 0.509 0.273 0.884 -0.345 1.293 0.322 RESID 25 (A): 1.323 0.177 -0.996 -0.308 -0.518 1.218 RESID 26 (E): 2.580 0.300 -1.217 -1.236 -0.528 0.906 RESID 27 (A): 0.651 0.551 1.190 -1.448 -1.052 0.090 RESID 28 (R): 2.515 0.329 -2.813 -2.339 -2.964 0.404 RESID 29 (R): 3.666 -0.396 ----- 0.121 -1.665 1.016 RESID 30 (N): 1.586 0.177 -1.485 -0.375 -2.199 0.252 RESID 31 (R): 2.473 0.305 -0.578 -0.907 -1.007 -0.296 RESID 32 (L): 1.888 0.006 0.955 -0.324 -0.581 1.051 RESID 33 (L): 4.124 0.160 -0.476 -0.955 0.045 1.562 RESID 34 (G): 2.751 ----- -1.377 -0.056 ----- 0.127 RESID 35 (E): 0.596 0.029 0.582 0.270 0.042 0.651 RESID 36 (W): 1.838 0.400 -0.401 -1.412 -2.777 0.938 RESID 37 (A): 3.769 0.063 -1.609 -0.785 1.243 0.779 RESID 38 (A): -1.498 0.209 -0.530 -0.399 -0.523 0.578 RESID 39 (G): -1.516 ----- 1.172 -0.395 ----- -0.086 RESID 40 (L): 4.534 0.172 0.297 0.598 -0.454 0.431 RESID 41 (L): 2.330 0.148 -1.829 -2.136 -0.003 0.181 RESID 42 (G): 5.063 ----- -0.947 0.407 ----- 0.439 RESID 43 (K): -0.291 0.114 -0.694 -0.231 0.324 0.016 RESID 44 (T): 6.202 0.352 0.094 -1.522 -0.308 1.045 RESID 45 (G): -0.047 ----- 1.110 -0.544 ----- 0.227 RESID 46 (D): 3.780 -0.303 0.473 2.557 -1.377 0.890 RESID 47 (D): -0.089 0.235 ----- -1.287 -0.906 0.243 RESID 48 (A): 2.108 -0.141 ----- -0.733 -2.040 -0.604 RESID 49 (R): 0.302 0.085 ----- -0.437 -0.612 0.183 RESID 50 (A): 0.107 0.152 ----- -0.742 -1.110 0.814 RESID 51 (Y): 1.137 0.023 0.895 0.153 -0.934 0.236 RESID 52 (A): 3.887 -0.363 0.682 1.213 -2.107 0.837 RESID 53 (L): 1.519 -0.206 0.808 1.208 0.194 0.035 RESID 54 (T): -2.415 0.009 ----- -0.015 ----- 0.486 RESID 55 (V): 2.421 -0.046 ----- -0.145 -2.558 -0.544 RESID 56 (V): 1.412 0.188 ----- -0.612 2.572 -0.188 RESID 57 (T): -6.619 0.054 ----- -2.616 -0.520 -0.878 RESID 58 (S): 4.208 0.038 ----- -0.654 -1.257 0.333 RESID 59 (D): -0.631 0.126 ----- -2.004 -0.339 0.483 RESID 60 (F): ----- -0.326 ----- 0.045 -3.845 ----- RESID 63 (P): ----- 0.168 ----- 0.031 -0.905 ----- RESID 64 (G): 3.110 ----- ----- 0.213 ----- 0.917 RESID 65 (D): -1.692 -0.126 ----- 2.966 0.664 0.010 RESID 67 (D): -0.102 -0.006 ----- 0.340 -0.842 0.167 RESID 68 (V): 2.914 0.072 ----- 0.088 -0.346 -0.083 RESID 69 (F): 0.156 -0.144 ----- -0.065 -0.887 0.629 RESID 70 (R): -1.579 -0.361 0.090 0.028 0.080 0.725 RESID 71 (K): 1.399 0.053 -1.734 -0.698 -0.742 -0.171 RESID 72 (L): -1.206 0.041 -1.744 -1.450 0.657 -0.052 RESID 73 (A): 0.214 0.019 0.741 -1.125 -1.482 0.812 RESID 74 (A): 0.141 0.276 0.085 -0.675 -0.680 -0.072 RESID 75 (D): 1.260 -0.063 0.414 -1.327 -2.569 0.740 RESID 76 (L): -0.983 -0.040 -1.142 -0.873 -2.158 0.899 RESID 77 (E): 3.393 0.467 0.163 -0.091 -0.576 -0.527 RESID 78 (G): 3.615 ----- -2.360 -0.718 ----- 0.864 RESID 79 (K): -1.421 0.544 -0.664 -1.818 1.283 0.841 RESID 80 (A): 1.059 0.296 -0.664 -0.492 -0.271 0.820 RESID 81 (D): -0.541 0.007 ----- -2.032 -2.114 0.010 RESID 82 (E): -2.115 -0.111 -1.024 -0.819 -1.247 -0.025 RESID 83 (E): 0.949 0.070 -0.386 -0.553 -0.838 0.051 RESID 84 (T): 4.797 -0.056 -0.570 0.965 -3.152 0.911 RESID 85 (I): 0.250 0.134 -2.997 -0.378 0.707 0.444 RESID 86 (R): 0.283 0.064 ----- 0.424 -0.793 0.204 RESID 87 (A): -1.291 0.258 ----- -1.167 -0.911 0.586 RESID 88 (K): 4.531 0.222 ----- -2.890 -1.637 0.222 RESID 89 (M): -0.430 -0.231 ----- 1.272 -0.255 0.398 RESID 90 (V): 3.173 0.250 0.518 -0.439 -0.139 -0.697 RESID 91 (E): 3.781 -0.183 -1.713 -1.149 1.665 0.292 RESID 92 (L): -3.146 0.179 -1.644 -0.857 -0.018 0.845 RESID 93 (R): 2.983 -0.086 -1.833 0.701 -0.628 0.175 RESID 94 (A): 1.859 0.122 0.005 -0.511 -1.468 -0.738 RESID 95 (T): 3.236 -0.069 -1.124 -0.779 -0.514 0.223 RESID 96 (A): 0.738 -0.026 -0.599 -0.225 0.324 0.984 RESID 97 (R): -1.408 -0.110 -1.677 0.039 -0.050 0.218 RESID 98 (E): -0.580 0.043 -0.213 -0.581 -0.993 0.077 RESID 99 (Q): 0.407 0.153 -0.545 -0.403 -1.357 0.518 RESID 100 (I): 0.671 0.206 0.283 -2.592 -1.517 0.624 RESID 101 (I): 2.010 -0.051 -1.595 -0.088 -0.719 0.415 RESID 102 (S): 0.092 0.295 -1.969 -1.440 0.069 -0.132 RESID 103 (E): 2.815 0.056 -1.166 -0.103 -0.217 0.096 DATA CS_STAT_INFO N RMS: 2.583 ppm Count: 93 Average Difference: -1.252 +/- 2.271 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 89 Average Difference: -0.046 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 1.176 ppm Count: 64 Average Difference: 0.422 +/- 1.106 ppm DATA CS_STAT_INFO CA RMS: 1.093 ppm Count: 95 Average Difference: 0.373 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 1.362 ppm Count: 88 Average Difference: 0.782 +/- 1.122 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 93 Average Difference: -0.311 +/- 0.481 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 120.871 1.677 RESID 4 (F): HA 4.683 4.683 4.448 0.235 RESID 4 (F): CA 57.607 57.607 58.731 -1.124 RESID 4 (F): CB 38.895 38.895 38.532 0.363 RESID 4 (F): H 8.328 8.328 8.295 0.033 RESID 7 (R): N 121.962 121.962 115.291 6.671 RESID 7 (R): HA 4.256 4.256 4.075 0.181 RESID 7 (R): C 176.683 176.683 175.375 1.308 RESID 7 (R): CA 57.087 57.087 57.614 -0.527 RESID 7 (R): CB 29.362 29.362 29.978 -0.616 RESID 7 (R): H 8.321 8.321 8.620 -0.299 RESID 8 (E): N 121.095 121.095 120.797 0.298 RESID 8 (E): HA 4.251 4.251 4.250 0.001 RESID 8 (E): C 176.964 176.964 176.827 0.137 RESID 8 (E): CA 56.933 56.933 57.193 -0.260 RESID 8 (E): CB 28.855 28.855 29.811 -0.956 RESID 8 (E): H 8.388 8.388 8.239 0.149 RESID 9 (R): N 121.310 121.310 122.926 -1.616 RESID 9 (R): HA 4.340 4.340 4.015 0.325 RESID 9 (R): C 176.563 176.563 175.322 1.241 RESID 9 (R): CA 56.413 56.413 57.507 -1.094 RESID 9 (R): CB 29.669 29.669 27.891 1.778 RESID 9 (R): H 8.268 8.268 8.792 -0.524 RESID 10 (A): N 124.224 124.224 117.683 6.541 RESID 10 (A): HA 4.318 4.318 4.350 -0.032 RESID 10 (A): C 178.129 178.129 177.111 1.018 RESID 10 (A): CA 52.947 52.947 52.627 0.320 RESID 10 (A): CB 17.756 17.756 20.427 -2.671 RESID 10 (A): H 8.222 8.222 7.657 0.565 RESID 11 (H): N 118.081 118.081 113.735 4.346 RESID 11 (H): HA 4.699 4.699 4.618 0.081 RESID 11 (H): C 175.013 175.013 176.202 -1.189 RESID 11 (H): CA 56.255 56.255 56.027 0.228 RESID 11 (H): CB 28.767 28.767 32.720 -3.953 RESID 11 (H): H 8.486 8.486 7.898 0.588 RESID 12 (E): N 121.492 121.492 119.629 1.863 RESID 12 (E): HA 4.278 4.278 4.375 -0.096 RESID 12 (E): C 176.808 176.808 176.756 0.052 RESID 12 (E): CA 57.621 57.621 58.236 -0.615 RESID 12 (E): CB 28.853 28.853 30.550 -1.697 RESID 12 (E): H 8.370 8.370 7.806 0.564 RESID 13 (A): N 123.583 123.583 120.990 2.593 RESID 13 (A): HA 4.304 4.304 4.423 -0.119 RESID 13 (A): C 178.197 178.197 178.237 -0.040 RESID 13 (A): CA 54.051 54.051 52.740 1.311 RESID 13 (A): CB 17.788 17.788 19.257 -1.469 RESID 13 (A): H 8.426 8.426 8.187 0.239 RESID 14 (K): N 119.772 119.772 118.436 1.336 RESID 14 (K): HA 4.218 4.218 3.790 0.428 RESID 14 (K): C 176.757 176.757 175.397 1.360 RESID 14 (K): CA 57.110 57.110 57.467 -0.356 RESID 14 (K): CB 31.743 31.743 31.772 -0.029 RESID 14 (K): H 8.073 8.073 8.431 -0.358 RESID 15 (F): N 118.073 118.073 112.552 5.521 RESID 15 (F): HA 4.444 4.444 4.605 -0.161 RESID 15 (F): C 175.635 175.635 177.509 -1.874 RESID 15 (F): CA 59.001 59.001 56.907 2.094 RESID 15 (F): CB 38.491 38.491 39.096 -0.605 RESID 15 (F): H 7.926 7.926 7.624 0.302 RESID 16 (A): N 122.453 122.453 124.663 -2.210 RESID 16 (A): HA 4.306 4.306 4.095 0.211 RESID 16 (A): C 177.641 177.641 178.136 -0.495 RESID 16 (A): CA 53.052 53.052 54.557 -1.505 RESID 16 (A): CB 18.021 18.021 18.662 -0.641 RESID 16 (A): H 8.137 8.137 7.378 0.759 RESID 17 (H): N 115.587 115.587 114.865 0.722 RESID 17 (H): HA 4.825 4.825 4.745 0.080 RESID 17 (H): CA 55.095 55.095 53.460 1.635 RESID 17 (H): CB 28.958 28.958 28.815 0.143 RESID 17 (H): H 8.051 8.051 7.658 0.393 RESID 18 (D): N 121.432 121.432 119.737 1.695 RESID 18 (D): HA 4.790 4.790 4.184 0.606 RESID 18 (D): CA 53.582 53.582 56.141 -2.559 RESID 18 (D): CB 40.787 40.787 40.438 0.349 RESID 18 (D): H 7.913 7.913 7.666 0.247 RESID 19 (A): N 126.983 126.983 120.401 6.582 RESID 19 (A): HA 4.296 4.296 3.891 0.405 RESID 19 (A): CA 54.047 54.047 54.553 -0.506 RESID 19 (A): CB 17.859 17.859 17.344 0.515 RESID 19 (A): H 8.599 8.599 8.545 0.054 RESID 20 (E): N 119.997 119.997 119.684 0.313 RESID 20 (E): HA 4.329 4.329 4.455 -0.126 RESID 20 (E): CA 58.378 58.378 58.288 0.090 RESID 20 (E): CB 28.877 28.877 30.087 -1.210 RESID 20 (E): H 8.377 8.377 8.194 0.183 RESID 21 (L): N 122.484 122.484 120.637 1.847 RESID 21 (L): HA 4.163 4.163 4.112 0.051 RESID 21 (L): CA 57.125 57.125 57.370 -0.244 RESID 21 (L): CB 41.030 41.030 41.967 -0.937 RESID 21 (L): H 8.117 8.117 7.690 0.427 RESID 22 (N): N 117.879 117.879 117.400 0.479 RESID 22 (N): HA 4.692 4.692 4.358 0.334 RESID 22 (N): CA 56.338 56.338 56.863 -0.525 RESID 22 (N): CB 40.138 40.138 38.157 1.981 RESID 22 (N): H 8.507 8.507 7.522 0.985 RESID 23 (F): N 121.096 121.096 119.831 1.265 RESID 23 (F): HA 4.463 4.463 4.212 0.251 RESID 23 (F): CA 60.239 60.239 61.388 -1.149 RESID 23 (F): CB 38.032 38.032 38.743 -0.711 RESID 23 (F): H 8.465 8.465 7.827 0.638 RESID 24 (K): N 120.580 120.580 118.625 1.955 RESID 24 (K): HA 4.171 4.171 3.893 0.278 RESID 24 (K): C 179.309 179.309 178.594 0.715 RESID 24 (K): CA 59.041 59.041 58.829 0.212 RESID 24 (K): CB 32.387 32.387 31.556 0.831 RESID 24 (K): H 8.427 8.427 7.691 0.736 RESID 25 (A): N 123.682 123.682 118.953 4.729 RESID 25 (A): HA 4.121 4.121 4.204 -0.083 RESID 25 (A): C 178.243 178.243 179.208 -0.965 RESID 25 (A): CA 54.465 54.465 53.726 0.739 RESID 25 (A): CB 17.699 17.699 18.132 -0.433 RESID 25 (A): H 8.768 8.768 8.320 0.448 RESID 26 (E): N 122.051 122.051 121.371 0.680 RESID 26 (E): HA 4.021 4.021 4.050 -0.029 RESID 26 (E): C 177.265 177.265 178.143 -0.878 RESID 26 (E): CA 58.461 58.461 59.486 -1.025 RESID 26 (E): CB 28.762 28.762 29.472 -0.710 RESID 26 (E): H 8.532 8.532 7.964 0.568 RESID 27 (A): N 122.124 122.124 121.891 0.233 RESID 27 (A): HA 4.325 4.325 4.030 0.295 RESID 27 (A): C 180.552 180.552 180.334 0.218 RESID 27 (A): CA 54.169 54.169 55.168 -0.999 RESID 27 (A): CB 17.109 17.109 18.181 -1.072 RESID 27 (A): H 8.048 8.048 7.666 0.382 RESID 28 (R): N 120.501 120.501 117.996 2.505 RESID 28 (R): HA 4.412 4.412 4.101 0.311 RESID 28 (R): C 176.309 176.309 178.656 -2.347 RESID 28 (R): CA 55.969 55.969 58.433 -2.464 RESID 28 (R): CB 26.915 26.915 29.837 -2.922 RESID 28 (R): H 8.046 8.046 7.711 0.335 RESID 29 (R): N 122.842 122.842 119.080 3.762 RESID 29 (R): HA 3.698 3.698 3.948 -0.250 RESID 29 (R): CA 59.416 59.416 59.239 0.177 RESID 29 (R): CB 28.148 28.148 29.225 -1.077 RESID 29 (R): H 8.908 8.908 7.874 1.034 RESID 30 (N): N 120.150 120.150 118.929 1.221 RESID 30 (N): HA 4.634 4.634 4.521 0.113 RESID 30 (N): C 175.888 175.888 177.534 -1.646 RESID 30 (N): CA 55.407 55.407 56.146 -0.739 RESID 30 (N): CB 35.935 35.935 37.812 -1.877 RESID 30 (N): H 8.402 8.402 8.605 -0.203 RESID 31 (R): N 123.400 123.400 120.357 3.043 RESID 31 (R): HA 4.282 4.282 4.129 0.153 RESID 31 (R): C 177.804 177.804 178.835 -1.031 RESID 31 (R): CA 58.950 58.950 58.659 0.291 RESID 31 (R): CB 29.121 29.121 29.681 -0.560 RESID 31 (R): H 7.996 7.996 7.630 0.366 RESID 32 (L): N 119.872 119.872 119.480 0.392 RESID 32 (L): HA 4.291 4.291 4.120 0.171 RESID 32 (L): C 180.602 180.602 179.332 1.270 RESID 32 (L): CA 57.246 57.246 57.507 -0.261 RESID 32 (L): CB 41.170 41.170 41.754 -0.584 RESID 32 (L): H 8.742 8.742 8.167 0.575 RESID 33 (L): N 124.468 124.468 119.486 4.982 RESID 33 (L): HA 4.301 4.301 4.144 0.157 RESID 33 (L): C 177.992 177.992 179.182 -1.190 RESID 33 (L): CA 57.015 57.015 57.640 -0.625 RESID 33 (L): CB 42.239 42.239 41.872 0.367 RESID 33 (L): H 9.249 9.249 7.708 1.541 RESID 34 (G): N 109.045 109.045 106.783 2.262 RESID 34 (G): C 174.530 174.530 176.090 -1.560 RESID 34 (G): CA 47.447 47.447 47.632 -0.185 RESID 34 (G): H 8.873 8.873 8.461 0.412 RESID 35 (E): N 123.414 123.414 121.034 2.380 RESID 35 (E): HA 4.177 4.177 4.215 -0.038 RESID 35 (E): C 178.866 178.866 178.837 0.029 RESID 35 (E): CA 59.031 59.031 59.088 -0.057 RESID 35 (E): CB 28.963 28.963 29.317 -0.354 RESID 35 (E): H 8.920 8.920 7.961 0.959 RESID 36 (W): N 124.774 124.774 122.714 2.060 RESID 36 (W): HA 4.583 4.583 4.324 0.259 RESID 36 (W): C 177.618 177.618 177.692 -0.074 RESID 36 (W): CA 59.618 59.618 60.864 -1.246 RESID 36 (W): CB 26.594 26.594 29.163 -2.569 RESID 36 (W): H 8.510 8.510 7.706 0.804 RESID 37 (A): N 123.777 123.777 120.303 3.474 RESID 37 (A): HA 3.377 3.377 3.146 0.231 RESID 37 (A): C 177.427 177.427 179.098 -1.671 RESID 37 (A): CA 53.849 53.849 54.405 -0.556 RESID 37 (A): CB 19.046 19.046 17.623 1.423 RESID 37 (A): H 9.122 9.122 7.986 1.137 RESID 38 (A): N 119.259 119.259 120.556 -1.297 RESID 38 (A): HA 3.494 3.494 3.578 -0.084 RESID 38 (A): C 178.670 178.670 179.577 -0.907 RESID 38 (A): CA 54.443 54.443 55.001 -0.558 RESID 38 (A): CB 17.689 17.689 18.134 -0.445 RESID 38 (A): H 8.772 8.772 8.418 0.354 RESID 39 (G): N 104.027 104.027 104.381 -0.354 RESID 39 (G): C 177.232 177.232 175.463 1.769 RESID 39 (G): CA 46.422 46.422 46.263 0.159 RESID 39 (G): H 7.733 7.733 7.756 -0.023 RESID 40 (L): N 125.448 125.448 119.612 5.836 RESID 40 (L): HA 4.085 4.085 4.147 -0.062 RESID 40 (L): C 178.203 178.203 178.080 0.123 RESID 40 (L): CA 56.718 56.718 55.542 1.175 RESID 40 (L): CB 41.339 41.339 42.250 -0.911 RESID 40 (L): H 7.492 7.492 7.035 0.457 RESID 41 (L): N 117.234 117.234 116.218 1.016 RESID 41 (L): HA 4.107 4.107 3.904 0.203 RESID 41 (L): C 176.119 176.119 177.904 -1.785 RESID 41 (L): CA 53.882 53.882 56.378 -2.496 RESID 41 (L): CB 41.653 41.653 42.025 -0.372 RESID 41 (L): H 7.676 7.676 8.077 -0.401 RESID 42 (G): N 109.595 109.595 104.726 4.869 RESID 42 (G): C 173.775 173.775 174.702 -0.927 RESID 42 (G): CA 45.248 45.248 44.863 0.385 RESID 42 (G): H 7.869 7.869 7.810 0.059 RESID 43 (K): N 119.965 119.965 120.437 -0.472 RESID 43 (K): HA 4.712 4.712 4.363 0.349 RESID 43 (K): C 175.246 175.246 176.057 -0.811 RESID 43 (K): CA 54.770 54.770 56.010 -1.240 RESID 43 (K): CB 33.771 33.771 33.139 0.632 RESID 43 (K): H 8.079 8.079 8.103 -0.024 RESID 44 (T): N 114.199 114.199 109.353 4.846 RESID 44 (T): HA 4.749 4.749 4.495 0.254 RESID 44 (T): C 174.392 174.392 175.756 -1.364 RESID 44 (T): CA 58.992 58.992 60.330 -1.338 RESID 44 (T): CB 71.762 71.762 71.923 -0.161 RESID 44 (T): H 8.934 8.934 7.888 1.046 RESID 45 (G): N 109.657 109.657 107.308 2.349 RESID 45 (G): C 175.330 175.330 174.537 0.793 RESID 45 (G): CA 46.145 46.145 46.574 -0.429 RESID 45 (G): H 8.862 8.862 8.664 0.198 RESID 46 (D): N 128.403 128.403 115.903 12.500 RESID 46 (D): HA 4.533 4.533 4.698 -0.165 RESID 46 (D): C 177.343 177.343 176.791 0.552 RESID 46 (D): CA 56.485 56.485 54.499 1.986 RESID 46 (D): CB 39.878 39.878 41.888 -2.010 RESID 46 (D): H 9.283 9.283 8.072 1.211 RESID 47 (D): N 121.367 121.367 122.474 -1.107 RESID 47 (D): HA 4.636 4.636 4.539 0.097 RESID 47 (D): CA 56.140 56.140 57.288 -1.149 RESID 47 (D): CB 39.976 39.976 41.204 -1.228 RESID 47 (D): H 8.488 8.488 7.877 0.611 RESID 48 (A): N 123.210 123.210 122.289 0.921 RESID 48 (A): HA 3.917 3.917 4.004 -0.087 RESID 48 (A): CA 54.047 54.047 55.330 -1.283 RESID 48 (A): CB 16.642 16.642 18.549 -1.907 RESID 48 (A): H 7.235 7.235 8.662 -1.427 RESID 49 (R): N 120.088 120.088 119.040 1.048 RESID 49 (R): HA 4.108 4.108 3.937 0.171 RESID 49 (R): CA 58.700 58.700 59.421 -0.721 RESID 49 (R): CB 29.565 29.565 30.128 -0.563 RESID 49 (R): H 7.777 7.777 8.096 -0.319 RESID 50 (A): N 120.988 120.988 121.116 -0.128 RESID 50 (A): HA 4.191 4.191 4.043 0.148 RESID 50 (A): CA 54.083 54.083 54.915 -0.832 RESID 50 (A): CB 17.279 17.279 18.337 -1.058 RESID 50 (A): H 8.350 8.350 7.495 0.855 RESID 51 (Y): N 119.264 119.264 120.714 -1.450 RESID 51 (Y): HA 4.201 4.201 4.090 0.111 RESID 51 (Y): C 178.335 178.335 177.381 0.954 RESID 51 (Y): CA 61.087 61.087 61.382 -0.294 RESID 51 (Y): CB 37.840 37.840 38.573 -0.733 RESID 51 (Y): H 8.054 8.054 8.256 -0.202 RESID 52 (A): N 124.002 124.002 118.221 5.781 RESID 52 (A): HA 3.867 3.867 4.290 -0.423 RESID 52 (A): C 178.352 178.352 176.310 2.042 RESID 52 (A): CA 55.070 55.070 52.785 2.285 RESID 52 (A): CB 16.835 16.835 19.201 -2.366 RESID 52 (A): H 8.611 8.611 8.233 0.378 RESID 53 (L): N 116.323 116.323 115.369 0.954 RESID 53 (L): HA 4.284 4.284 4.567 -0.283 RESID 53 (L): C 177.452 177.452 176.285 1.167 RESID 53 (L): CA 55.862 55.862 54.611 1.251 RESID 53 (L): CB 41.275 41.275 41.533 -0.258 RESID 53 (L): H 7.591 7.591 7.456 0.135 RESID 54 (T): N 110.782 110.782 112.988 -2.206 RESID 54 (T): HA 4.392 4.392 4.385 0.007 RESID 54 (T): CA 62.390 62.390 61.634 0.756 RESID 54 (T): H 7.947 7.947 8.116 -0.169 RESID 55 (V): N 123.763 123.763 120.824 2.939 RESID 55 (V): HA 3.882 3.882 4.088 -0.206 RESID 55 (V): CA 62.744 62.744 62.663 0.081 RESID 55 (V): CB 29.871 29.871 32.810 -2.939 RESID 55 (V): H 7.171 7.171 7.822 -0.651 RESID 56 (V): N 118.917 118.917 118.729 0.188 RESID 56 (V): HA 4.390 4.390 3.859 0.531 RESID 56 (V): CA 60.780 60.780 63.861 -3.081 RESID 56 (V): CB 33.490 33.490 31.691 1.799 RESID 56 (V): H 7.409 7.409 7.970 -0.561 RESID 57 (T): N 115.599 115.599 118.666 -3.067 RESID 57 (T): HA 4.532 4.532 3.993 0.539 RESID 57 (T): CA 60.614 60.614 63.893 -3.279 RESID 57 (T): CB 68.892 68.892 68.501 0.390 RESID 57 (T): H 7.916 7.916 8.820 -0.904 RESID 58 (S): N 120.007 120.007 115.849 4.158 RESID 58 (S): HA 4.547 4.547 4.431 0.116 RESID 58 (S): CA 57.770 57.770 60.262 -2.492 RESID 58 (S): CB 63.162 63.162 63.936 -0.774 RESID 58 (S): H 8.580 8.580 7.754 0.826 RESID 59 (D): N 122.731 122.731 122.050 0.681 RESID 59 (D): HA 4.690 4.690 4.755 -0.065 RESID 59 (D): CA 53.456 53.456 54.287 -0.831 RESID 59 (D): CB 40.748 40.748 41.586 -0.838 RESID 59 (D): H 8.399 8.399 8.124 0.275 RESID 60 (F): HA 4.168 4.168 4.544 -0.376 RESID 60 (F): CA 60.054 60.054 58.708 1.346 RESID 60 (F): CB 35.813 35.813 39.544 -3.731 RESID 63 (P): HA 4.596 4.596 4.660 -0.064 RESID 63 (P): CA 62.948 62.948 62.475 0.473 RESID 63 (P): CB 31.527 31.527 32.320 -0.793 RESID 64 (G): N 110.688 110.688 110.802 -0.114 RESID 64 (G): CA 44.670 44.670 44.825 -0.155 RESID 64 (G): H 8.725 8.725 8.036 0.689 RESID 65 (D): N 122.028 122.028 120.388 1.640 RESID 65 (D): HA 4.663 4.663 4.274 0.389 RESID 65 (D): CA 55.765 55.765 54.787 0.978 RESID 65 (D): CB 40.462 40.462 40.714 -0.251 RESID 65 (D): H 8.649 8.649 8.360 0.289 RESID 67 (D): N 120.095 120.095 118.773 1.322 RESID 67 (D): HA 4.581 4.581 4.620 -0.039 RESID 67 (D): CA 56.553 56.553 55.182 1.371 RESID 67 (D): CB 39.871 39.871 41.255 -1.384 RESID 67 (D): H 8.181 8.181 8.479 -0.298 RESID 68 (V): N 123.206 123.206 120.070 3.136 RESID 68 (V): HA 3.817 3.817 3.825 -0.008 RESID 68 (V): CA 65.715 65.715 64.706 1.009 RESID 68 (V): CB 31.425 31.425 31.865 -0.440 RESID 68 (V): H 8.014 8.014 7.691 0.323 RESID 69 (F): N 120.318 120.318 120.777 -0.459 RESID 69 (F): HA 4.122 4.122 4.081 0.041 RESID 69 (F): CA 61.742 61.742 62.102 -0.360 RESID 69 (F): CB 38.241 38.241 38.726 -0.485 RESID 69 (F): H 8.501 8.501 8.617 -0.116 RESID 70 (R): N 117.820 117.820 118.282 -0.462 RESID 70 (R): HA 3.712 3.712 3.783 -0.071 RESID 70 (R): C 178.813 178.813 177.410 1.403 RESID 70 (R): CA 58.846 58.846 58.835 0.011 RESID 70 (R): CB 29.782 29.782 29.846 -0.064 RESID 70 (R): H 8.598 8.598 8.581 0.017 RESID 71 (K): N 121.726 121.726 118.805 2.921 RESID 71 (K): HA 4.223 4.223 4.137 0.086 RESID 71 (K): C 177.020 177.020 179.240 -2.220 RESID 71 (K): CA 58.490 58.490 58.592 -0.101 RESID 71 (K): CB 31.886 31.886 32.783 -0.897 RESID 71 (K): H 7.658 7.658 7.466 0.192 RESID 72 (L): N 119.355 119.355 121.579 -2.224 RESID 72 (L): HA 4.025 4.025 4.093 -0.068 RESID 72 (L): C 177.378 177.378 178.824 -1.446 RESID 72 (L): CA 56.986 56.986 58.166 -1.180 RESID 72 (L): CB 41.846 41.846 41.294 0.552 RESID 72 (L): H 8.173 8.173 8.294 -0.121 RESID 73 (A): N 121.169 121.169 119.452 1.717 RESID 73 (A): HA 3.732 3.732 3.973 -0.241 RESID 73 (A): C 179.644 179.644 178.137 1.507 RESID 73 (A): CA 53.824 53.824 53.759 0.065 RESID 73 (A): CB 16.536 16.536 18.160 -1.624 RESID 73 (A): H 9.151 9.151 8.308 0.843 RESID 74 (A): N 119.383 119.383 118.643 0.740 RESID 74 (A): HA 4.363 4.363 4.173 0.190 RESID 74 (A): C 179.752 179.752 178.975 0.777 RESID 74 (A): CA 53.524 53.524 54.086 -0.562 RESID 74 (A): CB 17.644 17.644 18.435 -0.791 RESID 74 (A): H 7.379 7.379 7.514 -0.135 RESID 75 (D): N 120.226 120.226 119.963 0.263 RESID 75 (D): HA 4.495 4.495 4.606 -0.111 RESID 75 (D): C 177.704 177.704 177.670 0.034 RESID 75 (D): CA 55.987 55.987 56.154 -0.167 RESID 75 (D): CB 38.944 38.944 41.527 -2.583 RESID 75 (D): H 8.474 8.474 7.551 0.923 RESID 76 (L): N 115.468 115.468 119.729 -4.261 RESID 76 (L): HA 4.392 4.392 4.395 -0.003 RESID 76 (L): C 174.790 174.790 175.805 -1.015 RESID 76 (L): CA 52.624 52.624 53.135 -0.511 RESID 76 (L): CB 40.199 40.199 39.246 0.953 RESID 76 (L): H 8.599 8.599 7.586 1.013 RESID 77 (E): N 124.833 124.833 122.113 2.720 RESID 77 (E): HA 4.340 4.340 4.036 0.304 RESID 77 (E): C 176.953 176.953 177.705 -0.752 RESID 77 (E): CA 58.311 58.311 57.630 0.681 RESID 77 (E): CB 28.615 28.615 28.830 -0.215 RESID 77 (E): H 7.115 7.115 7.142 -0.027 RESID 78 (G): N 118.193 118.193 113.059 5.134 RESID 78 (G): C 173.075 173.075 174.536 -1.461 RESID 78 (G): CA 45.105 45.105 45.923 -0.818 RESID 78 (G): H 9.371 9.371 8.582 0.789 RESID 79 (K): N 120.237 120.237 120.264 -0.027 RESID 79 (K): HA 4.631 4.631 4.319 0.312 RESID 79 (K): C 175.050 175.050 175.386 -0.336 RESID 79 (K): CA 55.225 55.225 56.468 -1.243 RESID 79 (K): CB 34.062 34.062 34.565 -0.503 RESID 79 (K): H 8.799 8.799 8.011 0.788 RESID 80 (A): N 121.135 121.135 124.024 -2.889 RESID 80 (A): HA 4.864 4.864 4.671 0.193 RESID 80 (A): C 174.051 174.051 175.111 -1.060 RESID 80 (A): CA 50.871 50.871 51.738 -0.867 RESID 80 (A): CB 21.127 21.127 20.739 0.388 RESID 80 (A): H 8.126 8.126 7.744 0.382 RESID 81 (D): N 121.569 121.569 124.569 -3.000 RESID 81 (D): HA 4.868 4.868 4.742 0.126 RESID 81 (D): CA 50.969 50.969 53.447 -2.478 RESID 81 (D): CB 41.286 41.286 42.424 -1.138 RESID 81 (D): H 8.283 8.283 8.612 -0.329 RESID 82 (E): N 120.044 120.044 121.460 -1.416 RESID 82 (E): HA 4.166 4.166 4.279 -0.113 RESID 82 (E): C 177.350 177.350 178.565 -1.215 RESID 82 (E): CA 60.218 60.218 60.068 0.150 RESID 82 (E): CB 28.625 28.625 29.838 -1.213 RESID 82 (E): H 8.891 8.891 8.895 -0.004 RESID 83 (E): N 119.348 119.348 118.302 1.046 RESID 83 (E): HA 4.147 4.147 4.106 0.041 RESID 83 (E): C 178.794 178.794 177.845 0.949 RESID 83 (E): CA 59.082 59.082 58.951 0.131 RESID 83 (E): CB 28.375 28.375 29.521 -1.146 RESID 83 (E): H 8.827 8.827 8.681 0.146 RESID 84 (T): N 119.678 119.678 112.583 7.095 RESID 84 (T): HA 4.131 4.131 4.403 -0.272 RESID 84 (T): C 176.165 176.165 176.153 0.012 RESID 84 (T): CA 66.422 66.422 64.228 2.193 RESID 84 (T): CB 65.645 65.645 69.887 -4.242 RESID 84 (T): H 8.552 8.552 7.916 0.636 RESID 85 (I): N 123.677 123.677 123.914 -0.237 RESID 85 (I): HA 3.819 3.819 3.812 0.007 RESID 85 (I): C 174.809 174.809 177.665 -2.856 RESID 85 (I): CA 65.583 65.583 66.486 -0.903 RESID 85 (I): CB 38.490 38.490 38.052 0.438 RESID 85 (I): H 8.571 8.571 8.402 0.169 RESID 86 (R): N 119.556 119.556 119.075 0.481 RESID 86 (R): HA 4.171 4.171 4.049 0.122 RESID 86 (R): CA 59.619 59.619 59.329 0.290 RESID 86 (R): CB 28.858 28.858 29.714 -0.856 RESID 86 (R): H 9.093 9.093 8.237 0.856 RESID 87 (A): N 121.431 121.431 123.044 -1.613 RESID 87 (A): HA 4.288 4.288 3.997 0.291 RESID 87 (A): CA 54.155 54.155 55.294 -1.139 RESID 87 (A): CB 17.072 17.072 17.917 -0.845 RESID 87 (A): H 8.206 8.206 7.761 0.445 RESID 88 (K): N 122.850 122.850 118.745 4.105 RESID 88 (K): HA 3.982 3.982 3.741 0.241 RESID 88 (K): CA 55.873 55.873 58.879 -3.006 RESID 88 (K): CB 29.823 29.823 31.685 -1.862 RESID 88 (K): H 8.145 8.145 8.240 -0.095 RESID 89 (M): N 118.786 118.786 119.101 -0.315 RESID 89 (M): HA 3.810 3.810 4.055 -0.245 RESID 89 (M): CA 60.096 60.096 59.116 0.980 RESID 89 (M): CB 32.329 32.329 32.679 -0.350 RESID 89 (M): H 8.468 8.468 8.056 0.412 RESID 90 (V): N 120.770 120.770 119.133 1.637 RESID 90 (V): HA 3.827 3.827 3.544 0.283 RESID 90 (V): C 178.017 178.017 178.555 -0.538 RESID 90 (V): CA 65.625 65.625 67.070 -1.445 RESID 90 (V): CB 31.739 31.739 31.446 0.293 RESID 90 (V): H 7.504 7.504 7.988 -0.484 RESID 91 (E): N 124.409 124.409 117.757 6.652 RESID 91 (E): HA 3.788 3.788 4.059 -0.271 RESID 91 (E): C 177.612 177.612 177.252 0.360 RESID 91 (E): CA 58.414 58.414 58.759 -0.345 RESID 91 (E): CB 31.444 31.444 29.528 1.916 RESID 91 (E): H 8.486 8.486 8.265 0.221 RESID 92 (L): N 114.680 114.680 116.156 -1.476 RESID 92 (L): HA 4.390 4.390 4.503 -0.113 RESID 92 (L): C 177.928 177.928 178.144 -0.216 RESID 92 (L): CA 55.634 55.634 54.723 0.911 RESID 92 (L): CB 40.341 40.341 42.749 -2.408 RESID 92 (L): H 8.823 8.823 7.295 1.528 RESID 93 (R): N 123.603 123.603 121.833 1.770 RESID 93 (R): HA 3.943 3.943 4.005 -0.062 RESID 93 (R): C 176.350 176.350 178.280 -1.930 RESID 93 (R): CA 59.581 59.581 59.643 -0.062 RESID 93 (R): CB 28.903 28.903 29.808 -0.905 RESID 93 (R): H 7.690 7.690 7.819 -0.129 RESID 94 (A): N 122.480 122.480 119.804 2.676 RESID 94 (A): HA 4.261 4.261 4.166 0.095 RESID 94 (A): C 179.805 179.805 178.975 0.830 RESID 94 (A): CA 54.529 54.529 55.206 -0.677 RESID 94 (A): CB 16.936 16.936 18.067 -1.131 RESID 94 (A): H 7.269 7.269 7.659 -0.390 RESID 95 (T): N 116.936 116.936 113.989 2.947 RESID 95 (T): HA 4.045 4.045 4.038 0.007 RESID 95 (T): C 175.007 175.007 176.409 -1.402 RESID 95 (T): CA 65.569 65.569 66.332 -0.763 RESID 95 (T): CB 68.334 68.334 68.740 -0.406 RESID 95 (T): H 8.282 8.282 7.794 0.488 RESID 96 (A): N 124.095 124.095 123.782 0.313 RESID 96 (A): HA 3.862 3.862 4.034 -0.172 RESID 96 (A): C 178.184 178.184 179.245 -1.061 RESID 96 (A): CA 54.749 54.749 54.835 -0.086 RESID 96 (A): CB 18.770 18.770 18.310 0.460 RESID 96 (A): H 8.681 8.681 7.762 0.919 RESID 97 (R): N 117.328 117.328 114.276 3.052 RESID 97 (R): HA 3.786 3.786 4.076 -0.290 RESID 97 (R): C 176.770 176.770 176.636 0.134 RESID 97 (R): CA 59.561 59.561 58.255 1.306 RESID 97 (R): CB 29.616 29.616 30.038 -0.422 RESID 97 (R): H 8.070 8.070 7.544 0.526 RESID 98 (E): N 118.245 118.245 117.140 1.105 RESID 98 (E): HA 4.115 4.115 4.566 -0.451 RESID 98 (E): C 178.865 178.865 178.227 0.638 RESID 98 (E): CA 58.489 58.489 56.876 1.613 RESID 98 (E): CB 28.512 28.512 30.952 -2.440 RESID 98 (E): H 7.855 7.855 7.945 -0.090 RESID 99 (Q): N 119.735 119.735 120.048 -0.313 RESID 99 (Q): HA 4.171 4.171 4.083 0.088 RESID 99 (Q): C 178.146 178.146 177.947 0.199 RESID 99 (Q): CA 58.245 58.245 58.358 -0.113 RESID 99 (Q): CB 27.094 27.094 28.511 -1.417 RESID 99 (Q): H 8.312 8.312 8.400 -0.088 RESID 100 (I): N 119.864 119.864 119.400 0.464 RESID 100 (I): HA 3.950 3.950 3.812 0.138 RESID 100 (I): C 178.315 178.315 177.979 0.336 RESID 100 (I): CA 61.604 61.604 63.086 -1.482 RESID 100 (I): CB 35.496 35.496 37.268 -1.772 RESID 100 (I): H 8.445 8.445 7.408 1.037 RESID 101 (I): N 120.514 120.514 119.811 0.703 RESID 101 (I): HA 4.012 4.012 3.932 0.080 RESID 101 (I): C 177.006 177.006 178.767 -1.761 RESID 101 (I): CA 62.977 62.977 62.780 0.197 RESID 101 (I): CB 36.661 36.661 36.618 0.043 RESID 101 (I): H 8.329 8.329 7.628 0.701 RESID 102 (S): N 116.172 116.172 115.790 0.382 RESID 102 (S): HA 4.562 4.562 4.248 0.314 RESID 102 (S): C 173.845 173.845 175.773 -1.928 RESID 102 (S): CA 59.502 59.502 61.211 -1.709 RESID 102 (S): CB 63.012 63.012 63.376 -0.364 RESID 102 (S): H 7.882 7.882 8.438 -0.556 RESID 103 (E): N 122.642 122.642 119.805 2.837 RESID 103 (E): HA 4.440 4.440 4.318 0.122 RESID 103 (E): C 175.095 175.095 176.452 -1.357 RESID 103 (E): CA 55.628 55.628 56.026 -0.398 RESID 103 (E): CB 29.813 29.813 30.120 -0.307 RESID 103 (E): H 7.735 7.735 7.598 0.137 N HA C CA CB H RESID 7 (R): 6.671 0.181 1.308 -0.527 -0.616 -0.299 RESID 8 (E): 0.298 0.001 0.137 -0.260 -0.956 0.149 RESID 9 (R): -1.616 0.325 1.241 -1.094 1.778 -0.524 RESID 10 (A): 6.541 -0.032 1.018 0.320 -2.671 0.565 RESID 11 (H): 4.346 0.081 -1.189 0.228 -3.953 0.588 RESID 12 (E): 1.863 -0.096 0.052 -0.615 -1.697 0.564 RESID 13 (A): 2.593 -0.119 -0.040 1.311 -1.469 0.239 RESID 14 (K): 1.336 0.428 1.360 -0.356 -0.029 -0.358 RESID 15 (F): 5.521 -0.161 -1.874 2.094 -0.605 0.302 RESID 16 (A): -2.210 0.211 -0.495 -1.505 -0.641 0.759 RESID 17 (H): 0.722 0.080 ----- 1.635 0.143 0.393 RESID 18 (D): 1.695 0.606 ----- -2.559 0.349 0.247 RESID 19 (A): 6.582 0.405 ----- -0.506 0.515 0.054 RESID 20 (E): 0.313 -0.126 ----- 0.090 -1.210 0.183 RESID 21 (L): 1.847 0.051 ----- -0.244 -0.937 0.427 RESID 22 (N): 0.479 0.334 ----- -0.525 1.981 0.985 RESID 23 (F): 1.265 0.251 ----- -1.149 -0.711 0.638 RESID 24 (K): 1.955 0.278 0.715 0.212 0.831 0.736 RESID 25 (A): 4.729 -0.083 -0.965 0.739 -0.433 0.448 RESID 26 (E): 0.680 -0.029 -0.878 -1.025 -0.710 0.568 RESID 27 (A): 0.233 0.295 0.218 -0.999 -1.072 0.382 RESID 28 (R): 2.505 0.311 -2.347 -2.464 -2.922 0.335 RESID 29 (R): 3.762 -0.250 ----- 0.177 -1.077 1.034 RESID 30 (N): 1.221 0.113 -1.646 -0.739 -1.877 -0.203 RESID 31 (R): 3.043 0.153 -1.031 0.291 -0.560 0.366 RESID 32 (L): 0.392 0.171 1.270 -0.261 -0.584 0.575 RESID 33 (L): 4.982 0.157 -1.190 -0.625 0.367 1.541 RESID 34 (G): 2.262 ----- -1.560 -0.185 ----- 0.412 RESID 35 (E): 2.380 -0.038 0.029 -0.057 -0.354 0.959 RESID 36 (W): 2.060 0.259 -0.074 -1.246 -2.569 0.804 RESID 37 (A): 3.474 0.231 -1.671 -0.556 1.423 1.137 RESID 38 (A): -1.297 -0.084 -0.907 -0.558 -0.445 0.354 RESID 39 (G): -0.354 ----- 1.769 0.159 ----- -0.023 RESID 40 (L): 5.836 -0.062 0.123 1.175 -0.911 0.457 RESID 41 (L): 1.016 0.203 -1.785 -2.496 -0.372 -0.401 RESID 42 (G): 4.869 ----- -0.927 0.385 ----- 0.059 RESID 43 (K): -0.472 0.349 -0.811 -1.240 0.632 -0.024 RESID 44 (T): 4.846 0.254 -1.364 -1.338 -0.161 1.046 RESID 45 (G): 2.349 ----- 0.793 -0.429 ----- 0.198 RESID 46 (D): 12.500 -0.165 0.552 1.986 -2.010 1.211 RESID 47 (D): -1.107 0.097 ----- -1.149 -1.228 0.611 RESID 48 (A): 0.921 -0.087 ----- -1.283 -1.907 -1.427 RESID 49 (R): 1.048 0.171 ----- -0.721 -0.563 -0.319 RESID 50 (A): -0.128 0.148 ----- -0.832 -1.058 0.855 RESID 51 (Y): -1.450 0.111 0.954 -0.294 -0.733 -0.202 RESID 52 (A): 5.781 -0.423 2.042 2.285 -2.366 0.378 RESID 53 (L): 0.954 -0.283 1.167 1.251 -0.258 0.135 RESID 54 (T): -2.206 0.007 ----- 0.756 ----- -0.169 RESID 55 (V): 2.939 -0.206 ----- 0.081 -2.939 -0.651 RESID 56 (V): 0.188 0.531 ----- -3.081 1.799 -0.561 RESID 57 (T): -3.067 0.539 ----- -3.279 0.390 -0.904 RESID 58 (S): 4.158 0.116 ----- -2.492 -0.774 0.826 RESID 59 (D): 0.681 -0.065 ----- -0.831 -0.838 0.275 RESID 60 (F): ----- -0.376 ----- 1.346 -3.731 ----- RESID 63 (P): ----- -0.064 ----- 0.473 -0.793 ----- RESID 64 (G): -0.114 ----- ----- -0.155 ----- 0.689 RESID 65 (D): 1.640 0.389 ----- 0.978 -0.251 0.289 RESID 67 (D): 1.322 -0.039 ----- 1.371 -1.384 -0.298 RESID 68 (V): 3.136 -0.008 ----- 1.009 -0.440 0.323 RESID 69 (F): -0.459 0.041 ----- -0.360 -0.485 -0.116 RESID 70 (R): -0.462 -0.071 1.403 0.011 -0.064 0.017 RESID 71 (K): 2.921 0.086 -2.220 -0.101 -0.897 0.192 RESID 72 (L): -2.224 -0.068 -1.446 -1.180 0.552 -0.121 RESID 73 (A): 1.717 -0.241 1.507 0.065 -1.624 0.843 RESID 74 (A): 0.740 0.190 0.777 -0.562 -0.791 -0.135 RESID 75 (D): 0.263 -0.111 0.034 -0.167 -2.583 0.923 RESID 76 (L): -4.261 -0.003 -1.015 -0.511 0.953 1.013 RESID 77 (E): 2.720 0.304 -0.752 0.681 -0.215 -0.027 RESID 78 (G): 5.134 ----- -1.461 -0.818 ----- 0.789 RESID 79 (K): -0.027 0.312 -0.336 -1.243 -0.503 0.788 RESID 80 (A): -2.889 0.193 -1.060 -0.867 0.388 0.382 RESID 81 (D): -3.000 0.126 ----- -2.478 -1.138 -0.329 RESID 82 (E): -1.416 -0.113 -1.215 0.150 -1.213 -0.004 RESID 83 (E): 1.046 0.041 0.949 0.131 -1.146 0.146 RESID 84 (T): 7.095 -0.272 0.012 2.193 -4.242 0.636 RESID 85 (I): -0.237 0.007 -2.856 -0.903 0.438 0.169 RESID 86 (R): 0.481 0.122 ----- 0.290 -0.856 0.856 RESID 87 (A): -1.613 0.291 ----- -1.139 -0.845 0.445 RESID 88 (K): 4.105 0.241 ----- -3.006 -1.862 -0.095 RESID 89 (M): -0.315 -0.245 ----- 0.980 -0.350 0.412 RESID 90 (V): 1.637 0.283 -0.538 -1.445 0.293 -0.484 RESID 91 (E): 6.652 -0.271 0.360 -0.345 1.916 0.221 RESID 92 (L): -1.476 -0.113 -0.216 0.911 -2.408 1.528 RESID 93 (R): 1.770 -0.062 -1.930 -0.062 -0.905 -0.129 RESID 94 (A): 2.676 0.095 0.830 -0.677 -1.131 -0.390 RESID 95 (T): 2.947 0.007 -1.402 -0.763 -0.406 0.488 RESID 96 (A): 0.313 -0.172 -1.061 -0.086 0.460 0.919 RESID 97 (R): 3.052 -0.290 0.134 1.306 -0.422 0.526 RESID 98 (E): 1.105 -0.451 0.638 1.613 -2.440 -0.090 RESID 99 (Q): -0.313 0.088 0.199 -0.113 -1.417 -0.088 RESID 100 (I): 0.464 0.138 0.336 -1.482 -1.772 1.037 RESID 101 (I): 0.703 0.080 -1.761 0.197 0.043 0.701 RESID 102 (S): 0.382 0.314 -1.928 -1.709 -0.364 -0.556 RESID 103 (E): 2.837 0.122 -1.357 -0.398 -0.307 0.137 DATA CS_STAT_INFO N RMS: 3.127 ppm Count: 93 Average Difference: -1.609 +/- 2.696 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 89 Average Difference: -0.066 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 1.209 ppm Count: 64 Average Difference: 0.334 +/- 1.172 ppm DATA CS_STAT_INFO CA RMS: 1.203 ppm Count: 95 Average Difference: 0.319 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 1.421 ppm Count: 88 Average Difference: 0.745 +/- 1.216 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 93 Average Difference: -0.294 +/- 0.529 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 120.475 2.073 RESID 4 (F): HA 4.683 4.683 4.722 -0.039 RESID 4 (F): CA 57.607 57.607 57.633 -0.026 RESID 4 (F): CB 38.895 38.895 41.137 -2.242 RESID 4 (F): H 8.328 8.328 8.363 -0.035 RESID 7 (R): N 121.962 121.962 116.589 5.373 RESID 7 (R): HA 4.256 4.256 3.976 0.280 RESID 7 (R): C 176.683 176.683 174.857 1.826 RESID 7 (R): CA 57.087 57.087 56.478 0.609 RESID 7 (R): CB 29.362 29.362 29.192 0.171 RESID 7 (R): H 8.321 8.321 8.382 -0.061 RESID 8 (E): N 121.095 121.095 117.593 3.502 RESID 8 (E): HA 4.251 4.251 4.183 0.068 RESID 8 (E): C 176.964 176.964 176.826 0.138 RESID 8 (E): CA 56.933 56.933 56.894 0.039 RESID 8 (E): CB 28.855 28.855 30.091 -1.236 RESID 8 (E): H 8.388 8.388 8.072 0.316 RESID 9 (R): N 121.310 121.310 120.415 0.895 RESID 9 (R): HA 4.340 4.340 4.134 0.206 RESID 9 (R): C 176.563 176.563 174.878 1.685 RESID 9 (R): CA 56.413 56.413 57.382 -0.969 RESID 9 (R): CB 29.669 29.669 28.026 1.643 RESID 9 (R): H 8.268 8.268 8.701 -0.433 RESID 10 (A): N 124.224 124.224 123.487 0.737 RESID 10 (A): HA 4.318 4.318 4.425 -0.107 RESID 10 (A): C 178.129 178.129 177.495 0.634 RESID 10 (A): CA 52.947 52.947 52.930 0.017 RESID 10 (A): CB 17.756 17.756 19.678 -1.922 RESID 10 (A): H 8.222 8.222 8.615 -0.393 RESID 11 (H): N 118.081 118.081 118.752 -0.671 RESID 11 (H): HA 4.699 4.699 4.723 -0.024 RESID 11 (H): C 175.013 175.013 177.743 -2.730 RESID 11 (H): CA 56.255 56.255 59.665 -3.410 RESID 11 (H): CB 28.767 28.767 30.458 -1.691 RESID 11 (H): H 8.486 8.486 7.822 0.664 RESID 12 (E): N 121.492 121.492 118.290 3.202 RESID 12 (E): HA 4.278 4.278 4.262 0.016 RESID 12 (E): C 176.808 176.808 175.684 1.124 RESID 12 (E): CA 57.621 57.621 57.895 -0.274 RESID 12 (E): CB 28.853 28.853 28.499 0.354 RESID 12 (E): H 8.370 8.370 8.844 -0.474 RESID 13 (A): N 123.583 123.583 119.222 4.361 RESID 13 (A): HA 4.304 4.304 4.343 -0.039 RESID 13 (A): C 178.197 178.197 178.030 0.167 RESID 13 (A): CA 54.051 54.051 53.263 0.788 RESID 13 (A): CB 17.788 17.788 20.138 -2.350 RESID 13 (A): H 8.426 8.426 7.603 0.823 RESID 14 (K): N 119.772 119.772 121.508 -1.736 RESID 14 (K): HA 4.218 4.218 4.013 0.205 RESID 14 (K): C 176.757 176.757 179.100 -2.343 RESID 14 (K): CA 57.110 57.110 58.938 -1.828 RESID 14 (K): CB 31.743 31.743 31.843 -0.100 RESID 14 (K): H 8.073 8.073 7.563 0.510 RESID 15 (F): N 118.073 118.073 116.799 1.274 RESID 15 (F): HA 4.444 4.444 4.434 0.010 RESID 15 (F): C 175.635 175.635 177.963 -2.328 RESID 15 (F): CA 59.001 59.001 60.221 -1.220 RESID 15 (F): CB 38.491 38.491 38.274 0.217 RESID 15 (F): H 7.926 7.926 7.200 0.726 RESID 16 (A): N 122.453 122.453 120.585 1.868 RESID 16 (A): HA 4.306 4.306 4.108 0.198 RESID 16 (A): C 177.641 177.641 178.368 -0.727 RESID 16 (A): CA 53.052 53.052 54.197 -1.145 RESID 16 (A): CB 18.021 18.021 18.281 -0.260 RESID 16 (A): H 8.137 8.137 7.999 0.138 RESID 17 (H): N 115.587 115.587 116.954 -1.367 RESID 17 (H): HA 4.825 4.825 4.828 -0.003 RESID 17 (H): CA 55.095 55.095 55.276 -0.181 RESID 17 (H): CB 28.958 28.958 29.101 -0.143 RESID 17 (H): H 8.051 8.051 7.839 0.212 RESID 18 (D): N 121.432 121.432 118.688 2.744 RESID 18 (D): HA 4.790 4.790 4.236 0.554 RESID 18 (D): CA 53.582 53.582 55.644 -2.062 RESID 18 (D): CB 40.787 40.787 40.204 0.583 RESID 18 (D): H 7.913 7.913 7.703 0.210 RESID 19 (A): N 126.983 126.983 121.253 5.730 RESID 19 (A): HA 4.296 4.296 3.862 0.434 RESID 19 (A): CA 54.047 54.047 54.657 -0.610 RESID 19 (A): CB 17.859 17.859 17.098 0.761 RESID 19 (A): H 8.599 8.599 8.571 0.028 RESID 20 (E): N 119.997 119.997 119.747 0.250 RESID 20 (E): HA 4.329 4.329 4.190 0.139 RESID 20 (E): CA 58.378 58.378 58.982 -0.604 RESID 20 (E): CB 28.877 28.877 29.718 -0.841 RESID 20 (E): H 8.377 8.377 8.115 0.262 RESID 21 (L): N 122.484 122.484 121.115 1.369 RESID 21 (L): HA 4.163 4.163 4.180 -0.017 RESID 21 (L): CA 57.125 57.125 58.455 -1.330 RESID 21 (L): CB 41.030 41.030 41.829 -0.799 RESID 21 (L): H 8.117 8.117 7.529 0.588 RESID 22 (N): N 117.879 117.879 117.523 0.356 RESID 22 (N): HA 4.692 4.692 4.360 0.332 RESID 22 (N): CA 56.338 56.338 56.446 -0.108 RESID 22 (N): CB 40.138 40.138 37.878 2.260 RESID 22 (N): H 8.507 8.507 8.026 0.481 RESID 23 (F): N 121.096 121.096 121.630 -0.534 RESID 23 (F): HA 4.463 4.463 4.228 0.235 RESID 23 (F): CA 60.239 60.239 61.545 -1.306 RESID 23 (F): CB 38.032 38.032 39.356 -1.324 RESID 23 (F): H 8.465 8.465 7.945 0.520 RESID 24 (K): N 120.580 120.580 118.466 2.114 RESID 24 (K): HA 4.171 4.171 3.816 0.355 RESID 24 (K): C 179.309 179.309 178.898 0.411 RESID 24 (K): CA 59.041 59.041 59.201 -0.160 RESID 24 (K): CB 32.387 32.387 31.942 0.445 RESID 24 (K): H 8.427 8.427 7.916 0.511 RESID 25 (A): N 123.682 123.682 120.589 3.093 RESID 25 (A): HA 4.121 4.121 4.259 -0.138 RESID 25 (A): C 178.243 178.243 179.378 -1.135 RESID 25 (A): CA 54.465 54.465 54.853 -0.388 RESID 25 (A): CB 17.699 17.699 18.278 -0.579 RESID 25 (A): H 8.768 8.768 8.429 0.339 RESID 26 (E): N 122.051 122.051 119.824 2.227 RESID 26 (E): HA 4.021 4.021 3.944 0.077 RESID 26 (E): C 177.265 177.265 178.081 -0.816 RESID 26 (E): CA 58.461 58.461 59.194 -0.733 RESID 26 (E): CB 28.762 28.762 29.215 -0.453 RESID 26 (E): H 8.532 8.532 7.630 0.902 RESID 27 (A): N 122.124 122.124 121.741 0.383 RESID 27 (A): HA 4.325 4.325 3.973 0.352 RESID 27 (A): C 180.552 180.552 179.372 1.180 RESID 27 (A): CA 54.169 54.169 54.634 -0.465 RESID 27 (A): CB 17.109 17.109 18.517 -1.408 RESID 27 (A): H 8.048 8.048 7.192 0.856 RESID 28 (R): N 120.501 120.501 119.071 1.430 RESID 28 (R): HA 4.412 4.412 3.945 0.467 RESID 28 (R): C 176.309 176.309 178.599 -2.290 RESID 28 (R): CA 55.969 55.969 59.578 -3.610 RESID 28 (R): CB 26.915 26.915 30.131 -3.216 RESID 28 (R): H 8.046 8.046 7.942 0.104 RESID 29 (R): N 122.842 122.842 117.124 5.718 RESID 29 (R): HA 3.698 3.698 3.966 -0.268 RESID 29 (R): CA 59.416 59.416 59.317 0.099 RESID 29 (R): CB 28.148 28.148 29.602 -1.454 RESID 29 (R): H 8.908 8.908 8.335 0.573 RESID 30 (N): N 120.150 120.150 118.534 1.616 RESID 30 (N): HA 4.634 4.634 4.502 0.132 RESID 30 (N): C 175.888 175.888 177.162 -1.274 RESID 30 (N): CA 55.407 55.407 55.834 -0.427 RESID 30 (N): CB 35.935 35.935 38.222 -2.287 RESID 30 (N): H 8.402 8.402 7.757 0.645 RESID 31 (R): N 123.400 123.400 121.187 2.213 RESID 31 (R): HA 4.282 4.282 4.097 0.185 RESID 31 (R): C 177.804 177.804 178.381 -0.577 RESID 31 (R): CA 58.950 58.950 58.941 0.009 RESID 31 (R): CB 29.121 29.121 29.900 -0.779 RESID 31 (R): H 7.996 7.996 8.184 -0.188 RESID 32 (L): N 119.872 119.872 119.965 -0.093 RESID 32 (L): HA 4.291 4.291 4.061 0.230 RESID 32 (L): C 180.602 180.602 179.555 1.047 RESID 32 (L): CA 57.246 57.246 58.347 -1.101 RESID 32 (L): CB 41.170 41.170 40.953 0.217 RESID 32 (L): H 8.742 8.742 8.233 0.509 RESID 33 (L): N 124.468 124.468 119.370 5.098 RESID 33 (L): HA 4.301 4.301 4.204 0.097 RESID 33 (L): C 177.992 177.992 179.000 -1.008 RESID 33 (L): CA 57.015 57.015 57.686 -0.671 RESID 33 (L): CB 42.239 42.239 41.486 0.753 RESID 33 (L): H 9.249 9.249 7.402 1.847 RESID 34 (G): N 109.045 109.045 107.361 1.684 RESID 34 (G): C 174.530 174.530 176.142 -1.612 RESID 34 (G): CA 47.447 47.447 47.519 -0.072 RESID 34 (G): H 8.873 8.873 8.678 0.195 RESID 35 (E): N 123.414 123.414 121.738 1.676 RESID 35 (E): HA 4.177 4.177 4.144 0.033 RESID 35 (E): C 178.866 178.866 178.993 -0.127 RESID 35 (E): CA 59.031 59.031 59.076 -0.045 RESID 35 (E): CB 28.963 28.963 29.495 -0.532 RESID 35 (E): H 8.920 8.920 8.533 0.387 RESID 36 (W): N 124.774 124.774 122.525 2.249 RESID 36 (W): HA 4.583 4.583 4.206 0.377 RESID 36 (W): C 177.618 177.618 177.693 -0.075 RESID 36 (W): CA 59.618 59.618 61.371 -1.753 RESID 36 (W): CB 26.594 26.594 29.133 -2.539 RESID 36 (W): H 8.510 8.510 8.238 0.272 RESID 37 (A): N 123.777 123.777 119.919 3.858 RESID 37 (A): HA 3.377 3.377 3.135 0.242 RESID 37 (A): C 177.427 177.427 179.093 -1.666 RESID 37 (A): CA 53.849 53.849 54.362 -0.513 RESID 37 (A): CB 19.046 19.046 17.701 1.345 RESID 37 (A): H 9.122 9.122 7.726 1.396 RESID 38 (A): N 119.259 119.259 119.370 -0.111 RESID 38 (A): HA 3.494 3.494 3.370 0.124 RESID 38 (A): C 178.670 178.670 178.916 -0.246 RESID 38 (A): CA 54.443 54.443 54.653 -0.210 RESID 38 (A): CB 17.689 17.689 18.055 -0.366 RESID 38 (A): H 8.772 8.772 8.024 0.748 RESID 39 (G): N 104.027 104.027 107.215 -3.188 RESID 39 (G): C 177.232 177.232 176.653 0.579 RESID 39 (G): CA 46.422 46.422 46.799 -0.377 RESID 39 (G): H 7.733 7.733 7.497 0.236 RESID 40 (L): N 125.448 125.448 122.225 3.223 RESID 40 (L): HA 4.085 4.085 3.841 0.244 RESID 40 (L): C 178.203 178.203 177.994 0.209 RESID 40 (L): CA 56.718 56.718 56.828 -0.110 RESID 40 (L): CB 41.339 41.339 41.679 -0.340 RESID 40 (L): H 7.492 7.492 7.117 0.375 RESID 41 (L): N 117.234 117.234 113.692 3.542 RESID 41 (L): HA 4.107 4.107 4.032 0.075 RESID 41 (L): C 176.119 176.119 176.938 -0.819 RESID 41 (L): CA 53.882 53.882 55.046 -1.164 RESID 41 (L): CB 41.653 41.653 41.869 -0.216 RESID 41 (L): H 7.676 7.676 7.756 -0.080 RESID 42 (G): N 109.595 109.595 105.720 3.875 RESID 42 (G): C 173.775 173.775 174.884 -1.109 RESID 42 (G): CA 45.248 45.248 45.328 -0.080 RESID 42 (G): H 7.869 7.869 7.438 0.431 RESID 43 (K): N 119.965 119.965 120.761 -0.796 RESID 43 (K): HA 4.712 4.712 4.389 0.323 RESID 43 (K): C 175.246 175.246 176.323 -1.077 RESID 43 (K): CA 54.770 54.770 55.669 -0.899 RESID 43 (K): CB 33.771 33.771 33.482 0.289 RESID 43 (K): H 8.079 8.079 7.927 0.152 RESID 44 (T): N 114.199 114.199 108.661 5.538 RESID 44 (T): HA 4.749 4.749 4.427 0.322 RESID 44 (T): C 174.392 174.392 174.252 0.140 RESID 44 (T): CA 58.992 58.992 60.711 -1.719 RESID 44 (T): CB 71.762 71.762 71.796 -0.034 RESID 44 (T): H 8.934 8.934 7.878 1.056 RESID 45 (G): N 109.657 109.657 110.708 -1.051 RESID 45 (G): C 175.330 175.330 173.787 1.543 RESID 45 (G): CA 46.145 46.145 46.478 -0.333 RESID 45 (G): H 8.862 8.862 8.519 0.343 RESID 46 (D): N 128.403 128.403 124.178 4.225 RESID 46 (D): HA 4.533 4.533 4.993 -0.460 RESID 46 (D): C 177.343 177.343 176.999 0.344 RESID 46 (D): CA 56.485 56.485 54.006 2.479 RESID 46 (D): CB 39.878 39.878 42.365 -2.487 RESID 46 (D): H 9.283 9.283 8.344 0.939 RESID 47 (D): N 121.367 121.367 121.440 -0.073 RESID 47 (D): HA 4.636 4.636 4.443 0.193 RESID 47 (D): CA 56.140 56.140 57.342 -1.202 RESID 47 (D): CB 39.976 39.976 40.678 -0.702 RESID 47 (D): H 8.488 8.488 8.037 0.451 RESID 48 (A): N 123.210 123.210 121.472 1.738 RESID 48 (A): HA 3.917 3.917 4.043 -0.126 RESID 48 (A): CA 54.047 54.047 54.972 -0.925 RESID 48 (A): CB 16.642 16.642 18.772 -2.130 RESID 48 (A): H 7.235 7.235 7.802 -0.567 RESID 49 (R): N 120.088 120.088 119.820 0.268 RESID 49 (R): HA 4.108 4.108 4.012 0.096 RESID 49 (R): CA 58.700 58.700 59.005 -0.305 RESID 49 (R): CB 29.565 29.565 30.105 -0.540 RESID 49 (R): H 7.777 7.777 7.466 0.311 RESID 50 (A): N 120.988 120.988 121.298 -0.310 RESID 50 (A): HA 4.191 4.191 4.032 0.159 RESID 50 (A): CA 54.083 54.083 55.041 -0.958 RESID 50 (A): CB 17.279 17.279 18.300 -1.021 RESID 50 (A): H 8.350 8.350 7.986 0.364 RESID 51 (Y): N 119.264 119.264 120.585 -1.321 RESID 51 (Y): HA 4.201 4.201 4.093 0.108 RESID 51 (Y): C 178.335 178.335 177.541 0.794 RESID 51 (Y): CA 61.087 61.087 61.432 -0.345 RESID 51 (Y): CB 37.840 37.840 38.456 -0.616 RESID 51 (Y): H 8.054 8.054 7.676 0.378 RESID 52 (A): N 124.002 124.002 118.992 5.010 RESID 52 (A): HA 3.867 3.867 4.292 -0.425 RESID 52 (A): C 178.352 178.352 177.449 0.903 RESID 52 (A): CA 55.070 55.070 53.487 1.583 RESID 52 (A): CB 16.835 16.835 19.039 -2.204 RESID 52 (A): H 8.611 8.611 7.709 0.902 RESID 53 (L): N 116.323 116.323 116.500 -0.177 RESID 53 (L): HA 4.284 4.284 4.558 -0.274 RESID 53 (L): C 177.452 177.452 176.514 0.938 RESID 53 (L): CA 55.862 55.862 54.301 1.561 RESID 53 (L): CB 41.275 41.275 41.606 -0.331 RESID 53 (L): H 7.591 7.591 7.427 0.164 RESID 54 (T): N 110.782 110.782 114.534 -3.752 RESID 54 (T): HA 4.392 4.392 4.462 -0.070 RESID 54 (T): CA 62.390 62.390 62.479 -0.089 RESID 54 (T): H 7.947 7.947 7.977 -0.030 RESID 55 (V): N 123.763 123.763 117.046 6.717 RESID 55 (V): HA 3.882 3.882 4.451 -0.569 RESID 55 (V): CA 62.744 62.744 61.295 1.449 RESID 55 (V): CB 29.871 29.871 31.901 -2.030 RESID 55 (V): H 7.171 7.171 7.559 -0.388 RESID 56 (V): N 118.917 118.917 118.060 0.857 RESID 56 (V): HA 4.390 4.390 4.429 -0.039 RESID 56 (V): CA 60.780 60.780 62.124 -1.345 RESID 56 (V): CB 33.490 33.490 32.348 1.142 RESID 56 (V): H 7.409 7.409 7.833 -0.424 RESID 57 (T): N 115.599 115.599 114.200 1.399 RESID 57 (T): HA 4.532 4.532 4.399 0.133 RESID 57 (T): CA 60.614 60.614 62.886 -2.272 RESID 57 (T): CB 68.892 68.892 69.187 -0.295 RESID 57 (T): H 7.916 7.916 7.733 0.183 RESID 58 (S): N 120.007 120.007 119.920 0.087 RESID 58 (S): HA 4.547 4.547 4.627 -0.080 RESID 58 (S): CA 57.770 57.770 58.947 -1.177 RESID 58 (S): CB 63.162 63.162 64.087 -0.925 RESID 58 (S): H 8.580 8.580 8.314 0.266 RESID 59 (D): N 122.731 122.731 117.755 4.976 RESID 59 (D): HA 4.690 4.690 4.732 -0.042 RESID 59 (D): CA 53.456 53.456 54.270 -0.814 RESID 59 (D): CB 40.748 40.748 41.003 -0.255 RESID 59 (D): H 8.399 8.399 8.337 0.062 RESID 60 (F): HA 4.168 4.168 4.779 -0.611 RESID 60 (F): CA 60.054 60.054 58.391 1.663 RESID 60 (F): CB 35.813 35.813 40.665 -4.852 RESID 63 (P): HA 4.596 4.596 4.449 0.147 RESID 63 (P): CA 62.948 62.948 62.822 0.126 RESID 63 (P): CB 31.527 31.527 32.328 -0.801 RESID 64 (G): N 110.688 110.688 108.930 1.758 RESID 64 (G): CA 44.670 44.670 45.313 -0.643 RESID 64 (G): H 8.725 8.725 8.588 0.137 RESID 65 (D): N 122.028 122.028 121.856 0.172 RESID 65 (D): HA 4.663 4.663 4.304 0.359 RESID 65 (D): CA 55.765 55.765 54.731 1.034 RESID 65 (D): CB 40.462 40.462 40.278 0.184 RESID 65 (D): H 8.649 8.649 8.278 0.371 RESID 67 (D): N 120.095 120.095 118.869 1.226 RESID 67 (D): HA 4.581 4.581 4.652 -0.071 RESID 67 (D): CA 56.553 56.553 56.657 -0.104 RESID 67 (D): CB 39.871 39.871 41.209 -1.338 RESID 67 (D): H 8.181 8.181 8.409 -0.228 RESID 68 (V): N 123.206 123.206 119.762 3.444 RESID 68 (V): HA 3.817 3.817 3.757 0.060 RESID 68 (V): CA 65.715 65.715 65.382 0.333 RESID 68 (V): CB 31.425 31.425 31.397 0.028 RESID 68 (V): H 8.014 8.014 7.878 0.136 RESID 69 (F): N 120.318 120.318 120.936 -0.618 RESID 69 (F): HA 4.122 4.122 4.063 0.059 RESID 69 (F): CA 61.742 61.742 62.364 -0.622 RESID 69 (F): CB 38.241 38.241 38.962 -0.721 RESID 69 (F): H 8.501 8.501 7.990 0.511 RESID 70 (R): N 117.820 117.820 118.080 -0.260 RESID 70 (R): HA 3.712 3.712 3.975 -0.263 RESID 70 (R): C 178.813 178.813 178.779 0.034 RESID 70 (R): CA 58.846 58.846 58.788 0.058 RESID 70 (R): CB 29.782 29.782 29.640 0.142 RESID 70 (R): H 8.598 8.598 8.349 0.249 RESID 71 (K): N 121.726 121.726 119.950 1.776 RESID 71 (K): HA 4.223 4.223 4.126 0.097 RESID 71 (K): C 177.020 177.020 178.984 -1.964 RESID 71 (K): CA 58.490 58.490 59.138 -0.648 RESID 71 (K): CB 31.886 31.886 32.478 -0.592 RESID 71 (K): H 7.658 7.658 7.420 0.238 RESID 72 (L): N 119.355 119.355 119.579 -0.224 RESID 72 (L): HA 4.025 4.025 4.443 -0.418 RESID 72 (L): C 177.378 177.378 178.357 -0.979 RESID 72 (L): CA 56.986 56.986 56.331 0.655 RESID 72 (L): CB 41.846 41.846 41.648 0.198 RESID 72 (L): H 8.173 8.173 8.052 0.121 RESID 73 (A): N 121.169 121.169 120.748 0.421 RESID 73 (A): HA 3.732 3.732 3.946 -0.214 RESID 73 (A): C 179.644 179.644 177.666 1.978 RESID 73 (A): CA 53.824 53.824 53.955 -0.131 RESID 73 (A): CB 16.536 16.536 18.131 -1.595 RESID 73 (A): H 9.151 9.151 8.287 0.864 RESID 74 (A): N 119.383 119.383 120.026 -0.643 RESID 74 (A): HA 4.363 4.363 4.092 0.271 RESID 74 (A): C 179.752 179.752 180.109 -0.357 RESID 74 (A): CA 53.524 53.524 54.500 -0.976 RESID 74 (A): CB 17.644 17.644 18.604 -0.960 RESID 74 (A): H 7.379 7.379 7.581 -0.202 RESID 75 (D): N 120.226 120.226 119.644 0.582 RESID 75 (D): HA 4.495 4.495 4.518 -0.023 RESID 75 (D): C 177.704 177.704 177.568 0.136 RESID 75 (D): CA 55.987 55.987 56.442 -0.455 RESID 75 (D): CB 38.944 38.944 41.009 -2.065 RESID 75 (D): H 8.474 8.474 7.696 0.778 RESID 76 (L): N 115.468 115.468 117.312 -1.844 RESID 76 (L): HA 4.392 4.392 4.308 0.084 RESID 76 (L): C 174.790 174.790 176.214 -1.424 RESID 76 (L): CA 52.624 52.624 53.053 -0.429 RESID 76 (L): CB 40.199 40.199 40.143 0.056 RESID 76 (L): H 8.599 8.599 8.093 0.506 RESID 77 (E): N 124.833 124.833 121.660 3.173 RESID 77 (E): HA 4.340 4.340 4.027 0.313 RESID 77 (E): C 176.953 176.953 177.275 -0.322 RESID 77 (E): CA 58.311 58.311 58.217 0.094 RESID 77 (E): CB 28.615 28.615 28.982 -0.367 RESID 77 (E): H 7.115 7.115 7.217 -0.102 RESID 78 (G): N 118.193 118.193 113.361 4.832 RESID 78 (G): C 173.075 173.075 174.752 -1.677 RESID 78 (G): CA 45.105 45.105 45.664 -0.560 RESID 78 (G): H 9.371 9.371 8.376 0.995 RESID 79 (K): N 120.237 120.237 119.440 0.797 RESID 79 (K): HA 4.631 4.631 4.429 0.202 RESID 79 (K): C 175.050 175.050 175.601 -0.551 RESID 79 (K): CA 55.225 55.225 56.347 -1.122 RESID 79 (K): CB 34.062 34.062 34.726 -0.664 RESID 79 (K): H 8.799 8.799 8.297 0.502 RESID 80 (A): N 121.135 121.135 123.507 -2.372 RESID 80 (A): HA 4.864 4.864 4.622 0.242 RESID 80 (A): C 174.051 174.051 174.951 -0.900 RESID 80 (A): CA 50.871 50.871 51.612 -0.741 RESID 80 (A): CB 21.127 21.127 21.302 -0.175 RESID 80 (A): H 8.126 8.126 8.044 0.082 RESID 81 (D): N 121.569 121.569 125.385 -3.816 RESID 81 (D): HA 4.868 4.868 4.742 0.126 RESID 81 (D): CA 50.969 50.969 53.933 -2.964 RESID 81 (D): CB 41.286 41.286 42.411 -1.125 RESID 81 (D): H 8.283 8.283 8.771 -0.488 RESID 82 (E): N 120.044 120.044 121.440 -1.396 RESID 82 (E): HA 4.166 4.166 4.300 -0.134 RESID 82 (E): C 177.350 177.350 178.606 -1.256 RESID 82 (E): CA 60.218 60.218 60.865 -0.647 RESID 82 (E): CB 28.625 28.625 29.878 -1.253 RESID 82 (E): H 8.891 8.891 8.851 0.040 RESID 83 (E): N 119.348 119.348 117.163 2.185 RESID 83 (E): HA 4.147 4.147 4.162 -0.015 RESID 83 (E): C 178.794 178.794 177.593 1.201 RESID 83 (E): CA 59.082 59.082 58.786 0.296 RESID 83 (E): CB 28.375 28.375 29.508 -1.133 RESID 83 (E): H 8.827 8.827 8.903 -0.076 RESID 84 (T): N 119.678 119.678 114.765 4.913 RESID 84 (T): HA 4.131 4.131 4.335 -0.204 RESID 84 (T): C 176.165 176.165 176.033 0.132 RESID 84 (T): CA 66.422 66.422 65.219 1.203 RESID 84 (T): CB 65.645 65.645 69.946 -4.301 RESID 84 (T): H 8.552 8.552 7.855 0.697 RESID 85 (I): N 123.677 123.677 123.451 0.226 RESID 85 (I): HA 3.819 3.819 3.471 0.348 RESID 85 (I): C 174.809 174.809 177.771 -2.962 RESID 85 (I): CA 65.583 65.583 66.377 -0.794 RESID 85 (I): CB 38.490 38.490 37.809 0.681 RESID 85 (I): H 8.571 8.571 8.715 -0.144 RESID 86 (R): N 119.556 119.556 118.463 1.093 RESID 86 (R): HA 4.171 4.171 3.934 0.237 RESID 86 (R): CA 59.619 59.619 60.043 -0.424 RESID 86 (R): CB 28.858 28.858 29.958 -1.100 RESID 86 (R): H 9.093 9.093 8.368 0.725 RESID 87 (A): N 121.431 121.431 122.869 -1.438 RESID 87 (A): HA 4.288 4.288 4.053 0.235 RESID 87 (A): CA 54.155 54.155 55.125 -0.970 RESID 87 (A): CB 17.072 17.072 17.960 -0.888 RESID 87 (A): H 8.206 8.206 7.421 0.785 RESID 88 (K): N 122.850 122.850 118.211 4.639 RESID 88 (K): HA 3.982 3.982 3.742 0.240 RESID 88 (K): CA 55.873 55.873 58.484 -2.611 RESID 88 (K): CB 29.823 29.823 31.458 -1.635 RESID 88 (K): H 8.145 8.145 8.148 -0.003 RESID 89 (M): N 118.786 118.786 119.197 -0.411 RESID 89 (M): HA 3.810 3.810 4.002 -0.192 RESID 89 (M): CA 60.096 60.096 59.039 1.056 RESID 89 (M): CB 32.329 32.329 32.801 -0.472 RESID 89 (M): H 8.468 8.468 7.933 0.535 RESID 90 (V): N 120.770 120.770 119.806 0.964 RESID 90 (V): HA 3.827 3.827 3.544 0.283 RESID 90 (V): C 178.017 178.017 177.432 0.585 RESID 90 (V): CA 65.625 65.625 67.379 -1.754 RESID 90 (V): CB 31.739 31.739 31.526 0.212 RESID 90 (V): H 7.504 7.504 8.338 -0.834 RESID 91 (E): N 124.409 124.409 117.566 6.843 RESID 91 (E): HA 3.788 3.788 4.200 -0.412 RESID 91 (E): C 177.612 177.612 176.417 1.195 RESID 91 (E): CA 58.414 58.414 57.278 1.136 RESID 91 (E): CB 31.444 31.444 29.160 2.284 RESID 91 (E): H 8.486 8.486 8.160 0.326 RESID 92 (L): N 114.680 114.680 117.493 -2.813 RESID 92 (L): HA 4.390 4.390 4.508 -0.118 RESID 92 (L): C 177.928 177.928 178.369 -0.441 RESID 92 (L): CA 55.634 55.634 55.716 -0.082 RESID 92 (L): CB 40.341 40.341 42.905 -2.564 RESID 92 (L): H 8.823 8.823 7.271 1.552 RESID 93 (R): N 123.603 123.603 120.915 2.688 RESID 93 (R): HA 3.943 3.943 4.026 -0.083 RESID 93 (R): C 176.350 176.350 178.708 -2.358 RESID 93 (R): CA 59.581 59.581 58.279 1.302 RESID 93 (R): CB 28.903 28.903 29.345 -0.442 RESID 93 (R): H 7.690 7.690 8.679 -0.989 RESID 94 (A): N 122.480 122.480 118.496 3.984 RESID 94 (A): HA 4.261 4.261 4.479 -0.218 RESID 94 (A): C 179.805 179.805 178.322 1.483 RESID 94 (A): CA 54.529 54.529 54.297 0.232 RESID 94 (A): CB 16.936 16.936 18.515 -1.579 RESID 94 (A): H 7.269 7.269 8.186 -0.917 RESID 95 (T): N 116.936 116.936 113.902 3.034 RESID 95 (T): HA 4.045 4.045 4.412 -0.367 RESID 95 (T): C 175.007 175.007 175.415 -0.408 RESID 95 (T): CA 65.569 65.569 63.807 1.762 RESID 95 (T): CB 68.334 68.334 70.202 -1.868 RESID 95 (T): H 8.282 8.282 7.281 1.001 RESID 96 (A): N 124.095 124.095 124.197 -0.102 RESID 96 (A): HA 3.862 3.862 4.001 -0.139 RESID 96 (A): C 178.184 178.184 178.741 -0.557 RESID 96 (A): CA 54.749 54.749 54.536 0.213 RESID 96 (A): CB 18.770 18.770 18.332 0.438 RESID 96 (A): H 8.681 8.681 8.036 0.645 RESID 97 (R): N 117.328 117.328 118.585 -1.257 RESID 97 (R): HA 3.786 3.786 4.021 -0.235 RESID 97 (R): C 176.770 176.770 178.978 -2.208 RESID 97 (R): CA 59.561 59.561 59.534 0.027 RESID 97 (R): CB 29.616 29.616 29.891 -0.275 RESID 97 (R): H 8.070 8.070 8.315 -0.245 RESID 98 (E): N 118.245 118.245 120.620 -2.375 RESID 98 (E): HA 4.115 4.115 3.975 0.140 RESID 98 (E): C 178.865 178.865 179.044 -0.179 RESID 98 (E): CA 58.489 58.489 59.582 -1.093 RESID 98 (E): CB 28.512 28.512 29.132 -0.620 RESID 98 (E): H 7.855 7.855 8.094 -0.239 RESID 99 (Q): N 119.735 119.735 117.893 1.842 RESID 99 (Q): HA 4.171 4.171 3.923 0.248 RESID 99 (Q): C 178.146 178.146 178.105 0.041 RESID 99 (Q): CA 58.245 58.245 58.742 -0.497 RESID 99 (Q): CB 27.094 27.094 28.587 -1.493 RESID 99 (Q): H 8.312 8.312 8.117 0.195 RESID 100 (I): N 119.864 119.864 120.001 -0.137 RESID 100 (I): HA 3.950 3.950 3.651 0.299 RESID 100 (I): C 178.315 178.315 178.279 0.036 RESID 100 (I): CA 61.604 61.604 64.612 -3.008 RESID 100 (I): CB 35.496 35.496 36.989 -1.492 RESID 100 (I): H 8.445 8.445 7.553 0.892 RESID 101 (I): N 120.514 120.514 117.377 3.137 RESID 101 (I): HA 4.012 4.012 3.934 0.078 RESID 101 (I): C 177.006 177.006 178.211 -1.205 RESID 101 (I): CA 62.977 62.977 62.396 0.581 RESID 101 (I): CB 36.661 36.661 37.161 -0.500 RESID 101 (I): H 8.329 8.329 7.611 0.718 RESID 102 (S): N 116.172 116.172 116.397 -0.225 RESID 102 (S): HA 4.562 4.562 4.170 0.392 RESID 102 (S): C 173.845 173.845 176.321 -2.476 RESID 102 (S): CA 59.502 59.502 61.266 -1.764 RESID 102 (S): CB 63.012 63.012 63.470 -0.458 RESID 102 (S): H 7.882 7.882 7.841 0.041 RESID 103 (E): N 122.642 122.642 120.370 2.272 RESID 103 (E): HA 4.440 4.440 4.238 0.202 RESID 103 (E): C 175.095 175.095 177.426 -2.331 RESID 103 (E): CA 55.628 55.628 56.952 -1.324 RESID 103 (E): CB 29.813 29.813 30.106 -0.293 RESID 103 (E): H 7.735 7.735 7.896 -0.161 N HA C CA CB H RESID 7 (R): 5.373 0.280 1.826 0.609 0.171 -0.061 RESID 8 (E): 3.502 0.068 0.138 0.039 -1.236 0.316 RESID 9 (R): 0.895 0.206 1.685 -0.969 1.643 -0.433 RESID 10 (A): 0.737 -0.107 0.634 0.017 -1.922 -0.393 RESID 11 (H): -0.671 -0.024 -2.730 -3.410 -1.691 0.664 RESID 12 (E): 3.202 0.016 1.124 -0.274 0.354 -0.474 RESID 13 (A): 4.361 -0.039 0.167 0.788 -2.350 0.823 RESID 14 (K): -1.736 0.205 -2.343 -1.828 -0.100 0.510 RESID 15 (F): 1.274 0.010 -2.328 -1.220 0.217 0.726 RESID 16 (A): 1.868 0.198 -0.727 -1.145 -0.260 0.138 RESID 17 (H): -1.367 -0.003 ----- -0.181 -0.143 0.212 RESID 18 (D): 2.744 0.554 ----- -2.062 0.583 0.210 RESID 19 (A): 5.730 0.434 ----- -0.610 0.761 0.028 RESID 20 (E): 0.250 0.139 ----- -0.604 -0.841 0.262 RESID 21 (L): 1.369 -0.017 ----- -1.330 -0.799 0.588 RESID 22 (N): 0.356 0.332 ----- -0.108 2.260 0.481 RESID 23 (F): -0.534 0.235 ----- -1.306 -1.324 0.520 RESID 24 (K): 2.114 0.355 0.411 -0.160 0.445 0.511 RESID 25 (A): 3.093 -0.138 -1.135 -0.388 -0.579 0.339 RESID 26 (E): 2.227 0.077 -0.816 -0.733 -0.453 0.902 RESID 27 (A): 0.383 0.352 1.180 -0.465 -1.408 0.856 RESID 28 (R): 1.430 0.467 -2.290 -3.610 -3.216 0.104 RESID 29 (R): 5.718 -0.268 ----- 0.099 -1.454 0.573 RESID 30 (N): 1.616 0.132 -1.274 -0.427 -2.287 0.645 RESID 31 (R): 2.213 0.185 -0.577 0.009 -0.779 -0.188 RESID 32 (L): -0.093 0.230 1.047 -1.101 0.217 0.509 RESID 33 (L): 5.098 0.097 -1.008 -0.671 0.753 1.847 RESID 34 (G): 1.684 ----- -1.612 -0.072 ----- 0.195 RESID 35 (E): 1.676 0.033 -0.127 -0.045 -0.532 0.387 RESID 36 (W): 2.249 0.377 -0.075 -1.753 -2.539 0.272 RESID 37 (A): 3.858 0.242 -1.666 -0.513 1.345 1.396 RESID 38 (A): -0.111 0.124 -0.246 -0.210 -0.366 0.748 RESID 39 (G): -3.188 ----- 0.579 -0.377 ----- 0.236 RESID 40 (L): 3.223 0.244 0.209 -0.110 -0.340 0.375 RESID 41 (L): 3.542 0.075 -0.819 -1.164 -0.216 -0.080 RESID 42 (G): 3.875 ----- -1.109 -0.080 ----- 0.431 RESID 43 (K): -0.796 0.323 -1.077 -0.899 0.289 0.152 RESID 44 (T): 5.538 0.322 0.140 -1.719 -0.034 1.056 RESID 45 (G): -1.051 ----- 1.543 -0.333 ----- 0.343 RESID 46 (D): 4.225 -0.460 0.344 2.479 -2.487 0.939 RESID 47 (D): -0.073 0.193 ----- -1.202 -0.702 0.451 RESID 48 (A): 1.738 -0.126 ----- -0.925 -2.130 -0.567 RESID 49 (R): 0.268 0.096 ----- -0.305 -0.540 0.311 RESID 50 (A): -0.310 0.159 ----- -0.958 -1.021 0.364 RESID 51 (Y): -1.321 0.108 0.794 -0.345 -0.616 0.378 RESID 52 (A): 5.010 -0.425 0.903 1.583 -2.204 0.902 RESID 53 (L): -0.177 -0.274 0.938 1.561 -0.331 0.164 RESID 54 (T): -3.752 -0.070 ----- -0.089 ----- -0.030 RESID 55 (V): 6.717 -0.569 ----- 1.449 -2.030 -0.388 RESID 56 (V): 0.857 -0.039 ----- -1.345 1.142 -0.424 RESID 57 (T): 1.399 0.133 ----- -2.272 -0.295 0.183 RESID 58 (S): 0.087 -0.080 ----- -1.177 -0.925 0.266 RESID 59 (D): 4.976 -0.042 ----- -0.814 -0.255 0.062 RESID 60 (F): ----- -0.611 ----- 1.663 -4.852 ----- RESID 63 (P): ----- 0.147 ----- 0.126 -0.801 ----- RESID 64 (G): 1.758 ----- ----- -0.643 ----- 0.137 RESID 65 (D): 0.172 0.359 ----- 1.034 0.184 0.371 RESID 67 (D): 1.226 -0.071 ----- -0.104 -1.338 -0.228 RESID 68 (V): 3.444 0.060 ----- 0.333 0.028 0.136 RESID 69 (F): -0.618 0.059 ----- -0.622 -0.721 0.511 RESID 70 (R): -0.260 -0.263 0.034 0.058 0.142 0.249 RESID 71 (K): 1.776 0.097 -1.964 -0.648 -0.592 0.238 RESID 72 (L): -0.224 -0.418 -0.979 0.655 0.198 0.121 RESID 73 (A): 0.421 -0.214 1.978 -0.131 -1.595 0.864 RESID 74 (A): -0.643 0.271 -0.357 -0.976 -0.960 -0.202 RESID 75 (D): 0.582 -0.023 0.136 -0.455 -2.065 0.778 RESID 76 (L): -1.844 0.084 -1.424 -0.429 0.056 0.506 RESID 77 (E): 3.173 0.313 -0.322 0.094 -0.367 -0.102 RESID 78 (G): 4.832 ----- -1.677 -0.560 ----- 0.995 RESID 79 (K): 0.797 0.202 -0.551 -1.122 -0.664 0.502 RESID 80 (A): -2.372 0.242 -0.900 -0.741 -0.175 0.082 RESID 81 (D): -3.816 0.126 ----- -2.964 -1.125 -0.488 RESID 82 (E): -1.396 -0.134 -1.256 -0.647 -1.253 0.040 RESID 83 (E): 2.185 -0.015 1.201 0.296 -1.133 -0.076 RESID 84 (T): 4.913 -0.204 0.132 1.203 -4.301 0.697 RESID 85 (I): 0.226 0.348 -2.962 -0.794 0.681 -0.144 RESID 86 (R): 1.093 0.237 ----- -0.424 -1.100 0.725 RESID 87 (A): -1.438 0.235 ----- -0.970 -0.888 0.785 RESID 88 (K): 4.639 0.240 ----- -2.611 -1.635 -0.003 RESID 89 (M): -0.411 -0.192 ----- 1.056 -0.472 0.535 RESID 90 (V): 0.964 0.283 0.585 -1.754 0.212 -0.834 RESID 91 (E): 6.843 -0.412 1.195 1.136 2.284 0.326 RESID 92 (L): -2.813 -0.118 -0.441 -0.082 -2.564 1.552 RESID 93 (R): 2.688 -0.083 -2.358 1.302 -0.442 -0.989 RESID 94 (A): 3.984 -0.218 1.483 0.232 -1.579 -0.917 RESID 95 (T): 3.034 -0.367 -0.408 1.762 -1.868 1.001 RESID 96 (A): -0.102 -0.139 -0.557 0.213 0.438 0.645 RESID 97 (R): -1.257 -0.235 -2.208 0.027 -0.275 -0.245 RESID 98 (E): -2.375 0.140 -0.179 -1.093 -0.620 -0.239 RESID 99 (Q): 1.842 0.248 0.041 -0.497 -1.493 0.195 RESID 100 (I): -0.137 0.299 0.036 -3.008 -1.492 0.892 RESID 101 (I): 3.137 0.078 -1.205 0.581 -0.500 0.718 RESID 102 (S): -0.225 0.392 -2.476 -1.764 -0.458 0.041 RESID 103 (E): 2.272 0.202 -2.331 -1.324 -0.293 -0.161 DATA CS_STAT_INFO N RMS: 2.754 ppm Count: 93 Average Difference: -1.392 +/- 2.390 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 89 Average Difference: -0.059 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 1.300 ppm Count: 64 Average Difference: 0.407 +/- 1.245 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 95 Average Difference: 0.456 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 1.400 ppm Count: 88 Average Difference: 0.726 +/- 1.204 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 93 Average Difference: -0.294 +/- 0.501 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 119.696 2.852 RESID 4 (F): HA 4.683 4.683 4.374 0.309 RESID 4 (F): CA 57.607 57.607 59.008 -1.401 RESID 4 (F): CB 38.895 38.895 36.767 2.128 RESID 4 (F): H 8.328 8.328 9.020 -0.692 RESID 7 (R): N 121.962 121.962 118.778 3.184 RESID 7 (R): HA 4.256 4.256 4.328 -0.072 RESID 7 (R): C 176.683 176.683 177.959 -1.276 RESID 7 (R): CA 57.087 57.087 57.300 -0.213 RESID 7 (R): CB 29.362 29.362 30.614 -1.252 RESID 7 (R): H 8.321 8.321 8.654 -0.333 RESID 8 (E): N 121.095 121.095 120.555 0.540 RESID 8 (E): HA 4.251 4.251 4.130 0.121 RESID 8 (E): C 176.964 176.964 176.997 -0.033 RESID 8 (E): CA 56.933 56.933 58.319 -1.386 RESID 8 (E): CB 28.855 28.855 29.741 -0.886 RESID 8 (E): H 8.388 8.388 8.370 0.018 RESID 9 (R): N 121.310 121.310 118.466 2.844 RESID 9 (R): HA 4.340 4.340 4.529 -0.189 RESID 9 (R): C 176.563 176.563 174.211 2.352 RESID 9 (R): CA 56.413 56.413 55.081 1.332 RESID 9 (R): CB 29.669 29.669 28.666 1.003 RESID 9 (R): H 8.268 8.268 8.083 0.185 RESID 10 (A): N 124.224 124.224 121.285 2.939 RESID 10 (A): HA 4.318 4.318 4.415 -0.097 RESID 10 (A): C 178.129 178.129 175.712 2.417 RESID 10 (A): CA 52.947 52.947 52.576 0.371 RESID 10 (A): CB 17.756 17.756 19.963 -2.207 RESID 10 (A): H 8.222 8.222 7.759 0.463 RESID 11 (H): N 118.081 118.081 118.220 -0.139 RESID 11 (H): HA 4.699 4.699 4.801 -0.102 RESID 11 (H): C 175.013 175.013 176.622 -1.609 RESID 11 (H): CA 56.255 56.255 55.798 0.457 RESID 11 (H): CB 28.767 28.767 29.882 -1.115 RESID 11 (H): H 8.486 8.486 8.459 0.027 RESID 12 (E): N 121.492 121.492 118.371 3.121 RESID 12 (E): HA 4.278 4.278 4.057 0.221 RESID 12 (E): C 176.808 176.808 175.428 1.380 RESID 12 (E): CA 57.621 57.621 58.558 -0.937 RESID 12 (E): CB 28.853 28.853 29.047 -0.194 RESID 12 (E): H 8.370 8.370 9.200 -0.831 RESID 13 (A): N 123.583 123.583 119.207 4.376 RESID 13 (A): HA 4.304 4.304 4.468 -0.164 RESID 13 (A): C 178.197 178.197 177.603 0.594 RESID 13 (A): CA 54.051 54.051 53.709 0.342 RESID 13 (A): CB 17.788 17.788 20.259 -2.471 RESID 13 (A): H 8.426 8.426 8.250 0.176 RESID 14 (K): N 119.772 119.772 121.102 -1.330 RESID 14 (K): HA 4.218 4.218 3.716 0.502 RESID 14 (K): C 176.757 176.757 178.065 -1.308 RESID 14 (K): CA 57.110 57.110 59.762 -2.652 RESID 14 (K): CB 31.743 31.743 32.025 -0.282 RESID 14 (K): H 8.073 8.073 7.737 0.336 RESID 15 (F): N 118.073 118.073 116.176 1.897 RESID 15 (F): HA 4.444 4.444 4.486 -0.042 RESID 15 (F): C 175.635 175.635 177.555 -1.920 RESID 15 (F): CA 59.001 59.001 59.880 -0.879 RESID 15 (F): CB 38.491 38.491 38.710 -0.219 RESID 15 (F): H 7.926 7.926 8.116 -0.190 RESID 16 (A): N 122.453 122.453 120.152 2.301 RESID 16 (A): HA 4.306 4.306 4.075 0.231 RESID 16 (A): C 177.641 177.641 178.782 -1.141 RESID 16 (A): CA 53.052 53.052 54.194 -1.142 RESID 16 (A): CB 18.021 18.021 18.475 -0.454 RESID 16 (A): H 8.137 8.137 7.762 0.375 RESID 17 (H): N 115.587 115.587 116.359 -0.772 RESID 17 (H): HA 4.825 4.825 4.497 0.328 RESID 17 (H): CA 55.095 55.095 57.556 -2.461 RESID 17 (H): CB 28.958 28.958 30.790 -1.832 RESID 17 (H): H 8.051 8.051 8.254 -0.203 RESID 18 (D): N 121.432 121.432 114.000 7.432 RESID 18 (D): HA 4.790 4.790 4.736 0.054 RESID 18 (D): CA 53.582 53.582 54.411 -0.829 RESID 18 (D): CB 40.787 40.787 42.118 -1.331 RESID 18 (D): H 7.913 7.913 7.804 0.109 RESID 19 (A): N 126.983 126.983 121.944 5.039 RESID 19 (A): HA 4.296 4.296 3.923 0.373 RESID 19 (A): CA 54.047 54.047 54.911 -0.864 RESID 19 (A): CB 17.859 17.859 17.627 0.232 RESID 19 (A): H 8.599 8.599 8.575 0.024 RESID 20 (E): N 119.997 119.997 119.723 0.274 RESID 20 (E): HA 4.329 4.329 4.138 0.191 RESID 20 (E): CA 58.378 58.378 58.608 -0.230 RESID 20 (E): CB 28.877 28.877 29.623 -0.746 RESID 20 (E): H 8.377 8.377 7.983 0.394 RESID 21 (L): N 122.484 122.484 120.389 2.095 RESID 21 (L): HA 4.163 4.163 4.374 -0.211 RESID 21 (L): CA 57.125 57.125 58.679 -1.554 RESID 21 (L): CB 41.030 41.030 41.508 -0.478 RESID 21 (L): H 8.117 8.117 7.985 0.132 RESID 22 (N): N 117.879 117.879 115.792 2.087 RESID 22 (N): HA 4.692 4.692 4.545 0.147 RESID 22 (N): CA 56.338 56.338 56.034 0.304 RESID 22 (N): CB 40.138 40.138 37.632 2.506 RESID 22 (N): H 8.507 8.507 8.597 -0.090 RESID 23 (F): N 121.096 121.096 120.882 0.214 RESID 23 (F): HA 4.463 4.463 4.383 0.080 RESID 23 (F): CA 60.239 60.239 60.775 -0.536 RESID 23 (F): CB 38.032 38.032 39.111 -1.079 RESID 23 (F): H 8.465 8.465 7.645 0.820 RESID 24 (K): N 120.580 120.580 119.678 0.902 RESID 24 (K): HA 4.171 4.171 3.900 0.272 RESID 24 (K): C 179.309 179.309 179.133 0.176 RESID 24 (K): CA 59.041 59.041 60.009 -0.968 RESID 24 (K): CB 32.387 32.387 32.337 0.050 RESID 24 (K): H 8.427 8.427 8.057 0.370 RESID 25 (A): N 123.682 123.682 120.224 3.458 RESID 25 (A): HA 4.121 4.121 4.067 0.054 RESID 25 (A): C 178.243 178.243 179.626 -1.383 RESID 25 (A): CA 54.465 54.465 55.492 -1.027 RESID 25 (A): CB 17.699 17.699 18.359 -0.660 RESID 25 (A): H 8.768 8.768 8.606 0.162 RESID 26 (E): N 122.051 122.051 119.155 2.896 RESID 26 (E): HA 4.021 4.021 3.993 0.028 RESID 26 (E): C 177.265 177.265 178.849 -1.584 RESID 26 (E): CA 58.461 58.461 59.402 -0.941 RESID 26 (E): CB 28.762 28.762 29.064 -0.302 RESID 26 (E): H 8.532 8.532 8.164 0.368 RESID 27 (A): N 122.124 122.124 121.306 0.818 RESID 27 (A): HA 4.325 4.325 4.116 0.209 RESID 27 (A): C 180.552 180.552 180.041 0.511 RESID 27 (A): CA 54.169 54.169 54.812 -0.643 RESID 27 (A): CB 17.109 17.109 18.560 -1.451 RESID 27 (A): H 8.048 8.048 8.087 -0.039 RESID 28 (R): N 120.501 120.501 118.819 1.682 RESID 28 (R): HA 4.412 4.412 4.176 0.236 RESID 28 (R): C 176.309 176.309 178.626 -2.317 RESID 28 (R): CA 55.969 55.969 58.208 -2.239 RESID 28 (R): CB 26.915 26.915 30.111 -3.196 RESID 28 (R): H 8.046 8.046 7.843 0.203 RESID 29 (R): N 122.842 122.842 119.310 3.532 RESID 29 (R): HA 3.698 3.698 3.990 -0.292 RESID 29 (R): CA 59.416 59.416 59.644 -0.228 RESID 29 (R): CB 28.148 28.148 29.586 -1.438 RESID 29 (R): H 8.908 8.908 8.602 0.306 RESID 30 (N): N 120.150 120.150 117.521 2.629 RESID 30 (N): HA 4.634 4.634 4.505 0.129 RESID 30 (N): C 175.888 175.888 177.297 -1.409 RESID 30 (N): CA 55.407 55.407 56.135 -0.728 RESID 30 (N): CB 35.935 35.935 37.986 -2.051 RESID 30 (N): H 8.402 8.402 7.862 0.540 RESID 31 (R): N 123.400 123.400 120.188 3.212 RESID 31 (R): HA 4.282 4.282 4.118 0.164 RESID 31 (R): C 177.804 177.804 178.219 -0.415 RESID 31 (R): CA 58.950 58.950 59.324 -0.374 RESID 31 (R): CB 29.121 29.121 29.787 -0.666 RESID 31 (R): H 7.996 7.996 7.442 0.554 RESID 32 (L): N 119.872 119.872 119.437 0.435 RESID 32 (L): HA 4.291 4.291 4.086 0.205 RESID 32 (L): C 180.602 180.602 179.510 1.092 RESID 32 (L): CA 57.246 57.246 57.555 -0.309 RESID 32 (L): CB 41.170 41.170 41.575 -0.405 RESID 32 (L): H 8.742 8.742 7.571 1.171 RESID 33 (L): N 124.468 124.468 119.887 4.581 RESID 33 (L): HA 4.301 4.301 4.175 0.126 RESID 33 (L): C 177.992 177.992 179.225 -1.233 RESID 33 (L): CA 57.015 57.015 58.282 -1.267 RESID 33 (L): CB 42.239 42.239 41.819 0.420 RESID 33 (L): H 9.249 9.249 8.042 1.207 RESID 34 (G): N 109.045 109.045 106.784 2.261 RESID 34 (G): C 174.530 174.530 176.204 -1.674 RESID 34 (G): CA 47.447 47.447 47.381 0.066 RESID 34 (G): H 8.873 8.873 8.610 0.263 RESID 35 (E): N 123.414 123.414 122.316 1.098 RESID 35 (E): HA 4.177 4.177 4.133 0.044 RESID 35 (E): C 178.866 178.866 178.890 -0.024 RESID 35 (E): CA 59.031 59.031 59.786 -0.755 RESID 35 (E): CB 28.963 28.963 29.532 -0.569 RESID 35 (E): H 8.920 8.920 8.449 0.471 RESID 36 (W): N 124.774 124.774 122.065 2.709 RESID 36 (W): HA 4.583 4.583 4.272 0.311 RESID 36 (W): C 177.618 177.618 178.527 -0.909 RESID 36 (W): CA 59.618 59.618 61.003 -1.385 RESID 36 (W): CB 26.594 26.594 29.198 -2.604 RESID 36 (W): H 8.510 8.510 7.872 0.638 RESID 37 (A): N 123.777 123.777 120.477 3.300 RESID 37 (A): HA 3.377 3.377 3.051 0.326 RESID 37 (A): C 177.427 177.427 178.854 -1.427 RESID 37 (A): CA 53.849 53.849 54.033 -0.185 RESID 37 (A): CB 19.046 19.046 17.589 1.457 RESID 37 (A): H 9.122 9.122 7.778 1.344 RESID 38 (A): N 119.259 119.259 120.528 -1.269 RESID 38 (A): HA 3.494 3.494 3.432 0.062 RESID 38 (A): C 178.670 178.670 178.840 -0.170 RESID 38 (A): CA 54.443 54.443 54.769 -0.326 RESID 38 (A): CB 17.689 17.689 18.183 -0.494 RESID 38 (A): H 8.772 8.772 8.352 0.420 RESID 39 (G): N 104.027 104.027 103.688 0.339 RESID 39 (G): C 177.232 177.232 174.986 2.246 RESID 39 (G): CA 46.422 46.422 45.565 0.857 RESID 39 (G): H 7.733 7.733 7.713 0.020 RESID 40 (L): N 125.448 125.448 119.123 6.325 RESID 40 (L): HA 4.085 4.085 4.273 -0.188 RESID 40 (L): C 178.203 178.203 177.432 0.771 RESID 40 (L): CA 56.718 56.718 54.447 2.271 RESID 40 (L): CB 41.339 41.339 42.953 -1.614 RESID 40 (L): H 7.492 7.492 7.134 0.358 RESID 41 (L): N 117.234 117.234 116.679 0.555 RESID 41 (L): HA 4.107 4.107 4.059 0.048 RESID 41 (L): C 176.119 176.119 177.636 -1.517 RESID 41 (L): CA 53.882 53.882 55.639 -1.756 RESID 41 (L): CB 41.653 41.653 41.880 -0.227 RESID 41 (L): H 7.676 7.676 7.656 0.020 RESID 42 (G): N 109.595 109.595 106.079 3.516 RESID 42 (G): C 173.775 173.775 174.964 -1.189 RESID 42 (G): CA 45.248 45.248 45.340 -0.092 RESID 42 (G): H 7.869 7.869 7.410 0.459 RESID 43 (K): N 119.965 119.965 120.507 -0.542 RESID 43 (K): HA 4.712 4.712 4.314 0.398 RESID 43 (K): C 175.246 175.246 176.614 -1.368 RESID 43 (K): CA 54.770 54.770 55.169 -0.399 RESID 43 (K): CB 33.771 33.771 33.588 0.183 RESID 43 (K): H 8.079 8.079 8.101 -0.022 RESID 44 (T): N 114.199 114.199 108.223 5.976 RESID 44 (T): HA 4.749 4.749 4.496 0.253 RESID 44 (T): C 174.392 174.392 175.495 -1.103 RESID 44 (T): CA 58.992 58.992 60.942 -1.950 RESID 44 (T): CB 71.762 71.762 71.077 0.685 RESID 44 (T): H 8.934 8.934 7.770 1.164 RESID 45 (G): N 109.657 109.657 106.200 3.457 RESID 45 (G): C 175.330 175.330 175.242 0.088 RESID 45 (G): CA 46.145 46.145 46.896 -0.751 RESID 45 (G): H 8.862 8.862 8.627 0.235 RESID 46 (D): N 128.403 128.403 119.523 8.880 RESID 46 (D): HA 4.533 4.533 4.743 -0.210 RESID 46 (D): C 177.343 177.343 177.558 -0.215 RESID 46 (D): CA 56.485 56.485 56.640 -0.155 RESID 46 (D): CB 39.878 39.878 41.531 -1.653 RESID 46 (D): H 9.283 9.283 8.040 1.243 RESID 47 (D): N 121.367 121.367 121.382 -0.015 RESID 47 (D): HA 4.636 4.636 4.523 0.113 RESID 47 (D): CA 56.140 56.140 56.954 -0.814 RESID 47 (D): CB 39.976 39.976 40.715 -0.739 RESID 47 (D): H 8.488 8.488 7.981 0.507 RESID 48 (A): N 123.210 123.210 121.352 1.858 RESID 48 (A): HA 3.917 3.917 4.085 -0.168 RESID 48 (A): CA 54.047 54.047 54.961 -0.914 RESID 48 (A): CB 16.642 16.642 18.670 -2.028 RESID 48 (A): H 7.235 7.235 8.651 -1.416 RESID 49 (R): N 120.088 120.088 119.247 0.841 RESID 49 (R): HA 4.108 4.108 4.017 0.091 RESID 49 (R): CA 58.700 58.700 59.131 -0.431 RESID 49 (R): CB 29.565 29.565 30.387 -0.822 RESID 49 (R): H 7.777 7.777 7.598 0.179 RESID 50 (A): N 120.988 120.988 121.614 -0.626 RESID 50 (A): HA 4.191 4.191 4.075 0.116 RESID 50 (A): CA 54.083 54.083 54.961 -0.878 RESID 50 (A): CB 17.279 17.279 18.383 -1.104 RESID 50 (A): H 8.350 8.350 7.868 0.482 RESID 51 (Y): N 119.264 119.264 120.283 -1.019 RESID 51 (Y): HA 4.201 4.201 4.109 0.092 RESID 51 (Y): C 178.335 178.335 176.583 1.752 RESID 51 (Y): CA 61.087 61.087 61.427 -0.340 RESID 51 (Y): CB 37.840 37.840 38.646 -0.806 RESID 51 (Y): H 8.054 8.054 7.964 0.090 RESID 52 (A): N 124.002 124.002 117.733 6.269 RESID 52 (A): HA 3.867 3.867 4.292 -0.425 RESID 52 (A): C 178.352 178.352 176.266 2.086 RESID 52 (A): CA 55.070 55.070 52.549 2.521 RESID 52 (A): CB 16.835 16.835 19.089 -2.254 RESID 52 (A): H 8.611 8.611 7.810 0.801 RESID 53 (L): N 116.323 116.323 116.722 -0.399 RESID 53 (L): HA 4.284 4.284 4.571 -0.287 RESID 53 (L): C 177.452 177.452 175.952 1.500 RESID 53 (L): CA 55.862 55.862 54.779 1.083 RESID 53 (L): CB 41.275 41.275 41.463 -0.188 RESID 53 (L): H 7.591 7.591 7.363 0.228 RESID 54 (T): N 110.782 110.782 115.020 -4.238 RESID 54 (T): HA 4.392 4.392 4.472 -0.080 RESID 54 (T): CA 62.390 62.390 62.557 -0.167 RESID 54 (T): H 7.947 7.947 8.198 -0.251 RESID 55 (V): N 123.763 123.763 119.976 3.787 RESID 55 (V): HA 3.882 3.882 4.097 -0.215 RESID 55 (V): CA 62.744 62.744 63.006 -0.262 RESID 55 (V): CB 29.871 29.871 31.955 -2.084 RESID 55 (V): H 7.171 7.171 7.794 -0.623 RESID 56 (V): N 118.917 118.917 119.155 -0.238 RESID 56 (V): HA 4.390 4.390 4.245 0.145 RESID 56 (V): CA 60.780 60.780 62.092 -1.312 RESID 56 (V): CB 33.490 33.490 29.585 3.905 RESID 56 (V): H 7.409 7.409 7.637 -0.228 RESID 57 (T): N 115.599 115.599 118.459 -2.860 RESID 57 (T): HA 4.532 4.532 4.395 0.137 RESID 57 (T): CA 60.614 60.614 61.820 -1.206 RESID 57 (T): CB 68.892 68.892 69.659 -0.767 RESID 57 (T): H 7.916 7.916 8.343 -0.427 RESID 58 (S): N 120.007 120.007 116.368 3.639 RESID 58 (S): HA 4.547 4.547 4.110 0.437 RESID 58 (S): CA 57.770 57.770 59.382 -1.611 RESID 58 (S): CB 63.162 63.162 62.875 0.287 RESID 58 (S): H 8.580 8.580 8.203 0.377 RESID 59 (D): N 122.731 122.731 119.645 3.086 RESID 59 (D): HA 4.690 4.690 4.695 -0.005 RESID 59 (D): CA 53.456 53.456 53.016 0.440 RESID 59 (D): CB 40.748 40.748 42.581 -1.833 RESID 59 (D): H 8.399 8.399 8.131 0.268 RESID 60 (F): HA 4.168 4.168 4.614 -0.446 RESID 60 (F): CA 60.054 60.054 58.444 1.610 RESID 60 (F): CB 35.813 35.813 39.220 -3.407 RESID 63 (P): HA 4.596 4.596 4.438 0.158 RESID 63 (P): CA 62.948 62.948 63.032 -0.084 RESID 63 (P): CB 31.527 31.527 32.386 -0.859 RESID 64 (G): N 110.688 110.688 107.838 2.850 RESID 64 (G): CA 44.670 44.670 45.364 -0.694 RESID 64 (G): H 8.725 8.725 7.919 0.806 RESID 65 (D): N 122.028 122.028 121.626 0.402 RESID 65 (D): HA 4.663 4.663 4.435 0.228 RESID 65 (D): CA 55.765 55.765 56.051 -0.286 RESID 65 (D): CB 40.462 40.462 41.351 -0.889 RESID 65 (D): H 8.649 8.649 8.593 0.056 RESID 67 (D): N 120.095 120.095 120.842 -0.747 RESID 67 (D): HA 4.581 4.581 4.515 0.066 RESID 67 (D): CA 56.553 56.553 56.523 0.030 RESID 67 (D): CB 39.871 39.871 40.093 -0.222 RESID 67 (D): H 8.181 8.181 8.777 -0.596 RESID 68 (V): N 123.206 123.206 119.976 3.230 RESID 68 (V): HA 3.817 3.817 3.628 0.189 RESID 68 (V): CA 65.715 65.715 65.043 0.672 RESID 68 (V): CB 31.425 31.425 31.507 -0.082 RESID 68 (V): H 8.014 8.014 7.687 0.327 RESID 69 (F): N 120.318 120.318 120.591 -0.273 RESID 69 (F): HA 4.122 4.122 4.201 -0.079 RESID 69 (F): CA 61.742 61.742 61.748 -0.006 RESID 69 (F): CB 38.241 38.241 39.175 -0.934 RESID 69 (F): H 8.501 8.501 7.709 0.792 RESID 70 (R): N 117.820 117.820 118.268 -0.448 RESID 70 (R): HA 3.712 3.712 3.936 -0.224 RESID 70 (R): C 178.813 178.813 178.345 0.468 RESID 70 (R): CA 58.846 58.846 57.897 0.949 RESID 70 (R): CB 29.782 29.782 29.767 0.015 RESID 70 (R): H 8.598 8.598 8.079 0.519 RESID 71 (K): N 121.726 121.726 119.971 1.755 RESID 71 (K): HA 4.223 4.223 4.191 0.032 RESID 71 (K): C 177.020 177.020 178.193 -1.173 RESID 71 (K): CA 58.490 58.490 58.251 0.239 RESID 71 (K): CB 31.886 31.886 32.794 -0.908 RESID 71 (K): H 7.658 7.658 7.538 0.120 RESID 72 (L): N 119.355 119.355 120.177 -0.822 RESID 72 (L): HA 4.025 4.025 4.166 -0.141 RESID 72 (L): C 177.378 177.378 178.494 -1.116 RESID 72 (L): CA 56.986 56.986 57.728 -0.742 RESID 72 (L): CB 41.846 41.846 41.986 -0.140 RESID 72 (L): H 8.173 8.173 8.254 -0.081 RESID 73 (A): N 121.169 121.169 120.545 0.624 RESID 73 (A): HA 3.732 3.732 4.000 -0.268 RESID 73 (A): C 179.644 179.644 177.796 1.848 RESID 73 (A): CA 53.824 53.824 54.456 -0.632 RESID 73 (A): CB 16.536 16.536 18.380 -1.844 RESID 73 (A): H 9.151 9.151 7.692 1.459 RESID 74 (A): N 119.383 119.383 117.289 2.094 RESID 74 (A): HA 4.363 4.363 4.105 0.258 RESID 74 (A): C 179.752 179.752 177.628 2.124 RESID 74 (A): CA 53.524 53.524 53.031 0.493 RESID 74 (A): CB 17.644 17.644 18.746 -1.102 RESID 74 (A): H 7.379 7.379 7.899 -0.520 RESID 75 (D): N 120.226 120.226 119.276 0.950 RESID 75 (D): HA 4.495 4.495 4.779 -0.284 RESID 75 (D): C 177.704 177.704 177.437 0.267 RESID 75 (D): CA 55.987 55.987 55.621 0.366 RESID 75 (D): CB 38.944 38.944 43.301 -4.357 RESID 75 (D): H 8.474 8.474 7.733 0.741 RESID 76 (L): N 115.468 115.468 119.211 -3.743 RESID 76 (L): HA 4.392 4.392 4.379 0.013 RESID 76 (L): C 174.790 174.790 176.383 -1.593 RESID 76 (L): CA 52.624 52.624 52.745 -0.121 RESID 76 (L): CB 40.199 40.199 40.032 0.167 RESID 76 (L): H 8.599 8.599 7.913 0.686 RESID 77 (E): N 124.833 124.833 121.758 3.075 RESID 77 (E): HA 4.340 4.340 4.082 0.258 RESID 77 (E): C 176.953 176.953 177.265 -0.312 RESID 77 (E): CA 58.311 58.311 57.617 0.694 RESID 77 (E): CB 28.615 28.615 28.407 0.207 RESID 77 (E): H 7.115 7.115 7.353 -0.238 RESID 78 (G): N 118.193 118.193 113.228 4.965 RESID 78 (G): C 173.075 173.075 174.823 -1.748 RESID 78 (G): CA 45.105 45.105 45.209 -0.104 RESID 78 (G): H 9.371 9.371 8.283 1.088 RESID 79 (K): N 120.237 120.237 120.409 -0.172 RESID 79 (K): HA 4.631 4.631 4.329 0.302 RESID 79 (K): C 175.050 175.050 175.844 -0.794 RESID 79 (K): CA 55.225 55.225 56.905 -1.680 RESID 79 (K): CB 34.062 34.062 34.227 -0.165 RESID 79 (K): H 8.799 8.799 8.309 0.490 RESID 80 (A): N 121.135 121.135 123.616 -2.481 RESID 80 (A): HA 4.864 4.864 4.715 0.149 RESID 80 (A): C 174.051 174.051 175.219 -1.168 RESID 80 (A): CA 50.871 50.871 51.463 -0.592 RESID 80 (A): CB 21.127 21.127 20.992 0.135 RESID 80 (A): H 8.126 8.126 7.825 0.301 RESID 81 (D): N 121.569 121.569 125.524 -3.955 RESID 81 (D): HA 4.868 4.868 4.575 0.293 RESID 81 (D): CA 50.969 50.969 54.345 -3.376 RESID 81 (D): CB 41.286 41.286 41.937 -0.651 RESID 81 (D): H 8.283 8.283 8.521 -0.238 RESID 82 (E): N 120.044 120.044 120.896 -0.852 RESID 82 (E): HA 4.166 4.166 3.756 0.410 RESID 82 (E): C 177.350 177.350 178.820 -1.470 RESID 82 (E): CA 60.218 60.218 61.364 -1.146 RESID 82 (E): CB 28.625 28.625 29.669 -1.044 RESID 82 (E): H 8.891 8.891 8.926 -0.035 RESID 83 (E): N 119.348 119.348 116.920 2.428 RESID 83 (E): HA 4.147 4.147 4.179 -0.032 RESID 83 (E): C 178.794 178.794 178.498 0.296 RESID 83 (E): CA 59.082 59.082 59.263 -0.181 RESID 83 (E): CB 28.375 28.375 29.209 -0.834 RESID 83 (E): H 8.827 8.827 8.745 0.082 RESID 84 (T): N 119.678 119.678 113.258 6.420 RESID 84 (T): HA 4.131 4.131 4.262 -0.131 RESID 84 (T): C 176.165 176.165 176.358 -0.193 RESID 84 (T): CA 66.422 66.422 64.601 1.821 RESID 84 (T): CB 65.645 65.645 69.452 -3.807 RESID 84 (T): H 8.552 8.552 7.734 0.818 RESID 85 (I): N 123.677 123.677 123.516 0.161 RESID 85 (I): HA 3.819 3.819 3.473 0.346 RESID 85 (I): C 174.809 174.809 177.690 -2.881 RESID 85 (I): CA 65.583 65.583 65.761 -0.178 RESID 85 (I): CB 38.490 38.490 37.713 0.777 RESID 85 (I): H 8.571 8.571 8.116 0.455 RESID 86 (R): N 119.556 119.556 119.142 0.414 RESID 86 (R): HA 4.171 4.171 4.017 0.154 RESID 86 (R): CA 59.619 59.619 59.188 0.430 RESID 86 (R): CB 28.858 28.858 29.698 -0.840 RESID 86 (R): H 9.093 9.093 8.663 0.430 RESID 87 (A): N 121.431 121.431 121.715 -0.284 RESID 87 (A): HA 4.288 4.288 3.990 0.298 RESID 87 (A): CA 54.155 54.155 55.210 -1.055 RESID 87 (A): CB 17.072 17.072 18.370 -1.298 RESID 87 (A): H 8.206 8.206 7.908 0.298 RESID 88 (K): N 122.850 122.850 119.132 3.718 RESID 88 (K): HA 3.982 3.982 3.809 0.173 RESID 88 (K): CA 55.873 55.873 59.319 -3.446 RESID 88 (K): CB 29.823 29.823 31.802 -1.979 RESID 88 (K): H 8.145 8.145 7.296 0.849 RESID 89 (M): N 118.786 118.786 118.121 0.665 RESID 89 (M): HA 3.810 3.810 4.183 -0.373 RESID 89 (M): CA 60.096 60.096 58.010 2.086 RESID 89 (M): CB 32.329 32.329 32.460 -0.131 RESID 89 (M): H 8.468 8.468 8.302 0.166 RESID 90 (V): N 120.770 120.770 118.585 2.185 RESID 90 (V): HA 3.827 3.827 3.764 0.063 RESID 90 (V): C 178.017 178.017 178.160 -0.143 RESID 90 (V): CA 65.625 65.625 65.314 0.311 RESID 90 (V): CB 31.739 31.739 31.713 0.026 RESID 90 (V): H 7.504 7.504 7.622 -0.118 RESID 91 (E): N 124.409 124.409 120.041 4.368 RESID 91 (E): HA 3.788 3.788 3.945 -0.157 RESID 91 (E): C 177.612 177.612 179.465 -1.853 RESID 91 (E): CA 58.414 58.414 59.658 -1.244 RESID 91 (E): CB 31.444 31.444 29.606 1.838 RESID 91 (E): H 8.486 8.486 8.429 0.057 RESID 92 (L): N 114.680 114.680 116.433 -1.753 RESID 92 (L): HA 4.390 4.390 4.267 0.123 RESID 92 (L): C 177.928 177.928 179.448 -1.520 RESID 92 (L): CA 55.634 55.634 55.619 0.015 RESID 92 (L): CB 40.341 40.341 40.424 -0.083 RESID 92 (L): H 8.823 8.823 7.884 0.939 RESID 93 (R): N 123.603 123.603 119.726 3.877 RESID 93 (R): HA 3.943 3.943 4.088 -0.145 RESID 93 (R): C 176.350 176.350 177.643 -1.293 RESID 93 (R): CA 59.581 59.581 58.559 1.022 RESID 93 (R): CB 28.903 28.903 29.911 -1.008 RESID 93 (R): H 7.690 7.690 7.847 -0.157 RESID 94 (A): N 122.480 122.480 120.985 1.495 RESID 94 (A): HA 4.261 4.261 4.596 -0.335 RESID 94 (A): C 179.805 179.805 179.008 0.797 RESID 94 (A): CA 54.529 54.529 54.242 0.286 RESID 94 (A): CB 16.936 16.936 18.691 -1.755 RESID 94 (A): H 7.269 7.269 7.602 -0.333 RESID 95 (T): N 116.936 116.936 116.987 -0.051 RESID 95 (T): HA 4.045 4.045 3.875 0.170 RESID 95 (T): C 175.007 175.007 176.350 -1.343 RESID 95 (T): CA 65.569 65.569 67.221 -1.652 RESID 95 (T): CB 68.334 68.334 68.886 -0.552 RESID 95 (T): H 8.282 8.282 7.739 0.543 RESID 96 (A): N 124.095 124.095 122.731 1.364 RESID 96 (A): HA 3.862 3.862 4.011 -0.149 RESID 96 (A): C 178.184 178.184 179.385 -1.201 RESID 96 (A): CA 54.749 54.749 54.813 -0.064 RESID 96 (A): CB 18.770 18.770 18.267 0.503 RESID 96 (A): H 8.681 8.681 7.825 0.856 RESID 97 (R): N 117.328 117.328 118.394 -1.066 RESID 97 (R): HA 3.786 3.786 3.917 -0.131 RESID 97 (R): C 176.770 176.770 178.779 -2.009 RESID 97 (R): CA 59.561 59.561 59.522 0.039 RESID 97 (R): CB 29.616 29.616 29.872 -0.256 RESID 97 (R): H 8.070 8.070 8.293 -0.223 RESID 98 (E): N 118.245 118.245 118.946 -0.701 RESID 98 (E): HA 4.115 4.115 4.102 0.013 RESID 98 (E): C 178.865 178.865 178.791 0.074 RESID 98 (E): CA 58.489 58.489 58.677 -0.188 RESID 98 (E): CB 28.512 28.512 29.468 -0.957 RESID 98 (E): H 7.855 7.855 7.708 0.147 RESID 99 (Q): N 119.735 119.735 117.119 2.616 RESID 99 (Q): HA 4.171 4.171 4.201 -0.030 RESID 99 (Q): C 178.146 178.146 177.850 0.296 RESID 99 (Q): CA 58.245 58.245 56.850 1.395 RESID 99 (Q): CB 27.094 27.094 28.887 -1.794 RESID 99 (Q): H 8.312 8.312 8.018 0.294 RESID 100 (I): N 119.864 119.864 120.625 -0.761 RESID 100 (I): HA 3.950 3.950 3.646 0.304 RESID 100 (I): C 178.315 178.315 178.313 0.002 RESID 100 (I): CA 61.604 61.604 64.839 -3.235 RESID 100 (I): CB 35.496 35.496 37.123 -1.627 RESID 100 (I): H 8.445 8.445 7.621 0.824 RESID 101 (I): N 120.514 120.514 118.283 2.231 RESID 101 (I): HA 4.012 4.012 3.850 0.162 RESID 101 (I): C 177.006 177.006 178.480 -1.474 RESID 101 (I): CA 62.977 62.977 63.665 -0.688 RESID 101 (I): CB 36.661 36.661 36.627 0.034 RESID 101 (I): H 8.329 8.329 8.106 0.223 RESID 102 (S): N 116.172 116.172 114.648 1.524 RESID 102 (S): HA 4.562 4.562 4.287 0.275 RESID 102 (S): C 173.845 173.845 175.095 -1.250 RESID 102 (S): CA 59.502 59.502 60.592 -1.090 RESID 102 (S): CB 63.012 63.012 62.833 0.179 RESID 102 (S): H 7.882 7.882 8.255 -0.373 RESID 103 (E): N 122.642 122.642 119.991 2.651 RESID 103 (E): HA 4.440 4.440 4.416 0.024 RESID 103 (E): C 175.095 175.095 176.807 -1.712 RESID 103 (E): CA 55.628 55.628 55.602 0.026 RESID 103 (E): CB 29.813 29.813 30.581 -0.767 RESID 103 (E): H 7.735 7.735 7.487 0.248 N HA C CA CB H RESID 7 (R): 3.184 -0.072 -1.276 -0.213 -1.252 -0.333 RESID 8 (E): 0.540 0.121 -0.033 -1.386 -0.886 0.018 RESID 9 (R): 2.844 -0.189 2.352 1.332 1.003 0.185 RESID 10 (A): 2.939 -0.097 2.417 0.371 -2.207 0.463 RESID 11 (H): -0.139 -0.102 -1.609 0.457 -1.115 0.027 RESID 12 (E): 3.121 0.221 1.380 -0.937 -0.194 -0.831 RESID 13 (A): 4.376 -0.164 0.594 0.342 -2.471 0.176 RESID 14 (K): -1.330 0.502 -1.308 -2.652 -0.282 0.336 RESID 15 (F): 1.897 -0.042 -1.920 -0.879 -0.219 -0.190 RESID 16 (A): 2.301 0.231 -1.141 -1.142 -0.454 0.375 RESID 17 (H): -0.772 0.328 ----- -2.461 -1.832 -0.203 RESID 18 (D): 7.432 0.054 ----- -0.829 -1.331 0.109 RESID 19 (A): 5.039 0.373 ----- -0.864 0.232 0.024 RESID 20 (E): 0.274 0.191 ----- -0.230 -0.746 0.394 RESID 21 (L): 2.095 -0.211 ----- -1.554 -0.478 0.132 RESID 22 (N): 2.087 0.147 ----- 0.304 2.506 -0.090 RESID 23 (F): 0.214 0.080 ----- -0.536 -1.079 0.820 RESID 24 (K): 0.902 0.272 0.176 -0.968 0.050 0.370 RESID 25 (A): 3.458 0.054 -1.383 -1.027 -0.660 0.162 RESID 26 (E): 2.896 0.028 -1.584 -0.941 -0.302 0.368 RESID 27 (A): 0.818 0.209 0.511 -0.643 -1.451 -0.039 RESID 28 (R): 1.682 0.236 -2.317 -2.239 -3.196 0.203 RESID 29 (R): 3.532 -0.292 ----- -0.228 -1.438 0.306 RESID 30 (N): 2.629 0.129 -1.409 -0.728 -2.051 0.540 RESID 31 (R): 3.212 0.164 -0.415 -0.374 -0.666 0.554 RESID 32 (L): 0.435 0.205 1.092 -0.309 -0.405 1.171 RESID 33 (L): 4.581 0.126 -1.233 -1.267 0.420 1.207 RESID 34 (G): 2.261 ----- -1.674 0.066 ----- 0.263 RESID 35 (E): 1.098 0.044 -0.024 -0.755 -0.569 0.471 RESID 36 (W): 2.709 0.311 -0.909 -1.385 -2.604 0.638 RESID 37 (A): 3.300 0.326 -1.427 -0.185 1.457 1.344 RESID 38 (A): -1.269 0.062 -0.170 -0.326 -0.494 0.420 RESID 39 (G): 0.339 ----- 2.246 0.857 ----- 0.020 RESID 40 (L): 6.325 -0.188 0.771 2.271 -1.614 0.358 RESID 41 (L): 0.555 0.048 -1.517 -1.756 -0.227 0.020 RESID 42 (G): 3.516 ----- -1.189 -0.092 ----- 0.459 RESID 43 (K): -0.542 0.398 -1.368 -0.399 0.183 -0.022 RESID 44 (T): 5.976 0.253 -1.103 -1.950 0.685 1.164 RESID 45 (G): 3.457 ----- 0.088 -0.751 ----- 0.235 RESID 46 (D): 8.880 -0.210 -0.215 -0.155 -1.653 1.243 RESID 47 (D): -0.015 0.113 ----- -0.814 -0.739 0.507 RESID 48 (A): 1.858 -0.168 ----- -0.914 -2.028 -1.416 RESID 49 (R): 0.841 0.091 ----- -0.431 -0.822 0.179 RESID 50 (A): -0.626 0.116 ----- -0.878 -1.104 0.482 RESID 51 (Y): -1.019 0.092 1.752 -0.340 -0.806 0.090 RESID 52 (A): 6.269 -0.425 2.086 2.521 -2.254 0.801 RESID 53 (L): -0.399 -0.287 1.500 1.083 -0.188 0.228 RESID 54 (T): -4.238 -0.080 ----- -0.167 ----- -0.251 RESID 55 (V): 3.787 -0.215 ----- -0.262 -2.084 -0.623 RESID 56 (V): -0.238 0.145 ----- -1.312 3.905 -0.228 RESID 57 (T): -2.860 0.137 ----- -1.206 -0.767 -0.427 RESID 58 (S): 3.639 0.437 ----- -1.611 0.287 0.377 RESID 59 (D): 3.086 -0.005 ----- 0.440 -1.833 0.268 RESID 60 (F): ----- -0.446 ----- 1.610 -3.407 ----- RESID 63 (P): ----- 0.158 ----- -0.084 -0.859 ----- RESID 64 (G): 2.850 ----- ----- -0.694 ----- 0.806 RESID 65 (D): 0.402 0.228 ----- -0.286 -0.889 0.056 RESID 67 (D): -0.747 0.066 ----- 0.030 -0.222 -0.596 RESID 68 (V): 3.230 0.189 ----- 0.672 -0.082 0.327 RESID 69 (F): -0.273 -0.079 ----- -0.006 -0.934 0.792 RESID 70 (R): -0.448 -0.224 0.468 0.949 0.015 0.519 RESID 71 (K): 1.755 0.032 -1.173 0.239 -0.908 0.120 RESID 72 (L): -0.822 -0.141 -1.116 -0.742 -0.140 -0.081 RESID 73 (A): 0.624 -0.268 1.848 -0.632 -1.844 1.459 RESID 74 (A): 2.094 0.258 2.124 0.493 -1.102 -0.520 RESID 75 (D): 0.950 -0.284 0.267 0.366 -4.357 0.741 RESID 76 (L): -3.743 0.013 -1.593 -0.121 0.167 0.686 RESID 77 (E): 3.075 0.258 -0.312 0.694 0.207 -0.238 RESID 78 (G): 4.965 ----- -1.748 -0.104 ----- 1.088 RESID 79 (K): -0.172 0.302 -0.794 -1.680 -0.165 0.490 RESID 80 (A): -2.481 0.149 -1.168 -0.592 0.135 0.301 RESID 81 (D): -3.955 0.293 ----- -3.376 -0.651 -0.238 RESID 82 (E): -0.852 0.410 -1.470 -1.146 -1.044 -0.035 RESID 83 (E): 2.428 -0.032 0.296 -0.181 -0.834 0.082 RESID 84 (T): 6.420 -0.131 -0.193 1.821 -3.807 0.818 RESID 85 (I): 0.161 0.346 -2.881 -0.178 0.777 0.455 RESID 86 (R): 0.414 0.154 ----- 0.430 -0.840 0.430 RESID 87 (A): -0.284 0.298 ----- -1.055 -1.298 0.298 RESID 88 (K): 3.718 0.173 ----- -3.446 -1.979 0.849 RESID 89 (M): 0.665 -0.373 ----- 2.086 -0.131 0.166 RESID 90 (V): 2.185 0.063 -0.143 0.311 0.026 -0.118 RESID 91 (E): 4.368 -0.157 -1.853 -1.244 1.838 0.057 RESID 92 (L): -1.753 0.123 -1.520 0.015 -0.083 0.939 RESID 93 (R): 3.877 -0.145 -1.293 1.022 -1.008 -0.157 RESID 94 (A): 1.495 -0.335 0.797 0.286 -1.755 -0.333 RESID 95 (T): -0.051 0.170 -1.343 -1.652 -0.552 0.543 RESID 96 (A): 1.364 -0.149 -1.201 -0.064 0.503 0.856 RESID 97 (R): -1.066 -0.131 -2.009 0.039 -0.256 -0.223 RESID 98 (E): -0.701 0.013 0.074 -0.188 -0.957 0.147 RESID 99 (Q): 2.616 -0.030 0.296 1.395 -1.794 0.294 RESID 100 (I): -0.761 0.304 0.002 -3.235 -1.627 0.824 RESID 101 (I): 2.231 0.162 -1.474 -0.688 0.034 0.223 RESID 102 (S): 1.524 0.275 -1.250 -1.090 0.179 -0.373 RESID 103 (E): 2.651 0.024 -1.712 0.026 -0.767 0.248 DATA CS_STAT_INFO N RMS: 2.906 ppm Count: 93 Average Difference: -1.589 +/- 2.446 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 89 Average Difference: -0.060 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 1.361 ppm Count: 64 Average Difference: 0.443 +/- 1.297 ppm DATA CS_STAT_INFO CA RMS: 1.180 ppm Count: 95 Average Difference: 0.415 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 1.442 ppm Count: 88 Average Difference: 0.705 +/- 1.264 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 93 Average Difference: -0.257 +/- 0.497 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 122.163 0.385 RESID 4 (F): HA 4.683 4.683 4.236 0.447 RESID 4 (F): CA 57.607 57.607 57.791 -0.184 RESID 4 (F): CB 38.895 38.895 39.587 -0.692 RESID 4 (F): H 8.328 8.328 8.551 -0.223 RESID 7 (R): N 121.962 121.962 120.896 1.066 RESID 7 (R): HA 4.256 4.256 4.337 -0.081 RESID 7 (R): C 176.683 176.683 177.080 -0.397 RESID 7 (R): CA 57.087 57.087 57.089 -0.002 RESID 7 (R): CB 29.362 29.362 30.697 -1.335 RESID 7 (R): H 8.321 8.321 8.497 -0.176 RESID 8 (E): N 121.095 121.095 120.054 1.041 RESID 8 (E): HA 4.251 4.251 4.113 0.138 RESID 8 (E): C 176.964 176.964 177.818 -0.854 RESID 8 (E): CA 56.933 56.933 59.178 -2.244 RESID 8 (E): CB 28.855 28.855 29.436 -0.581 RESID 8 (E): H 8.388 8.388 8.503 -0.115 RESID 9 (R): N 121.310 121.310 114.890 6.420 RESID 9 (R): HA 4.340 4.340 4.923 -0.583 RESID 9 (R): C 176.563 176.563 175.609 0.954 RESID 9 (R): CA 56.413 56.413 55.684 0.729 RESID 9 (R): CB 29.669 29.669 30.512 -0.843 RESID 9 (R): H 8.268 8.268 8.177 0.091 RESID 10 (A): N 124.224 124.224 121.608 2.616 RESID 10 (A): HA 4.318 4.318 4.426 -0.108 RESID 10 (A): C 178.129 178.129 177.709 0.420 RESID 10 (A): CA 52.947 52.947 53.557 -0.610 RESID 10 (A): CB 17.756 17.756 19.841 -2.085 RESID 10 (A): H 8.222 8.222 7.536 0.686 RESID 11 (H): N 118.081 118.081 114.582 3.499 RESID 11 (H): HA 4.699 4.699 5.237 -0.538 RESID 11 (H): C 175.013 175.013 176.623 -1.610 RESID 11 (H): CA 56.255 56.255 57.574 -1.319 RESID 11 (H): CB 28.767 28.767 32.915 -4.148 RESID 11 (H): H 8.486 8.486 7.927 0.559 RESID 12 (E): N 121.492 121.492 120.032 1.460 RESID 12 (E): HA 4.278 4.278 4.325 -0.047 RESID 12 (E): C 176.808 176.808 176.964 -0.156 RESID 12 (E): CA 57.621 57.621 58.547 -0.927 RESID 12 (E): CB 28.853 28.853 29.792 -0.939 RESID 12 (E): H 8.370 8.370 7.889 0.481 RESID 13 (A): N 123.583 123.583 121.006 2.577 RESID 13 (A): HA 4.304 4.304 4.635 -0.331 RESID 13 (A): C 178.197 178.197 179.013 -0.816 RESID 13 (A): CA 54.051 54.051 52.919 1.132 RESID 13 (A): CB 17.788 17.788 19.374 -1.586 RESID 13 (A): H 8.426 8.426 8.246 0.180 RESID 14 (K): N 119.772 119.772 119.717 0.055 RESID 14 (K): HA 4.218 4.218 3.809 0.409 RESID 14 (K): C 176.757 176.757 177.858 -1.101 RESID 14 (K): CA 57.110 57.110 58.977 -1.867 RESID 14 (K): CB 31.743 31.743 31.879 -0.136 RESID 14 (K): H 8.073 8.073 7.778 0.295 RESID 15 (F): N 118.073 118.073 116.475 1.598 RESID 15 (F): HA 4.444 4.444 4.513 -0.069 RESID 15 (F): C 175.635 175.635 177.470 -1.835 RESID 15 (F): CA 59.001 59.001 60.491 -1.490 RESID 15 (F): CB 38.491 38.491 38.480 0.011 RESID 15 (F): H 7.926 7.926 7.726 0.200 RESID 16 (A): N 122.453 122.453 123.133 -0.680 RESID 16 (A): HA 4.306 4.306 4.045 0.261 RESID 16 (A): C 177.641 177.641 178.914 -1.273 RESID 16 (A): CA 53.052 53.052 54.769 -1.717 RESID 16 (A): CB 18.021 18.021 18.124 -0.103 RESID 16 (A): H 8.137 8.137 8.199 -0.062 RESID 17 (H): N 115.587 115.587 115.627 -0.040 RESID 17 (H): HA 4.825 4.825 4.312 0.513 RESID 17 (H): CA 55.095 55.095 59.157 -4.062 RESID 17 (H): CB 28.958 28.958 30.579 -1.621 RESID 17 (H): H 8.051 8.051 8.293 -0.242 RESID 18 (D): N 121.432 121.432 112.149 9.283 RESID 18 (D): HA 4.790 4.790 4.846 -0.056 RESID 18 (D): CA 53.582 53.582 54.817 -1.235 RESID 18 (D): CB 40.787 40.787 40.247 0.540 RESID 18 (D): H 7.913 7.913 7.943 -0.030 RESID 19 (A): N 126.983 126.983 121.858 5.125 RESID 19 (A): HA 4.296 4.296 4.316 -0.020 RESID 19 (A): CA 54.047 54.047 53.892 0.155 RESID 19 (A): CB 17.859 17.859 18.671 -0.812 RESID 19 (A): H 8.599 8.599 8.345 0.254 RESID 20 (E): N 119.997 119.997 117.029 2.968 RESID 20 (E): HA 4.329 4.329 4.564 -0.235 RESID 20 (E): CA 58.378 58.378 55.879 2.499 RESID 20 (E): CB 28.877 28.877 30.696 -1.819 RESID 20 (E): H 8.377 8.377 7.758 0.619 RESID 21 (L): N 122.484 122.484 123.269 -0.785 RESID 21 (L): HA 4.163 4.163 4.339 -0.176 RESID 21 (L): CA 57.125 57.125 58.236 -1.111 RESID 21 (L): CB 41.030 41.030 42.330 -1.300 RESID 21 (L): H 8.117 8.117 7.999 0.118 RESID 22 (N): N 117.879 117.879 117.393 0.486 RESID 22 (N): HA 4.692 4.692 4.390 0.302 RESID 22 (N): CA 56.338 56.338 56.158 0.180 RESID 22 (N): CB 40.138 40.138 37.744 2.394 RESID 22 (N): H 8.507 8.507 8.648 -0.141 RESID 23 (F): N 121.096 121.096 120.086 1.010 RESID 23 (F): HA 4.463 4.463 4.156 0.307 RESID 23 (F): CA 60.239 60.239 61.896 -1.657 RESID 23 (F): CB 38.032 38.032 38.924 -0.892 RESID 23 (F): H 8.465 8.465 8.596 -0.131 RESID 24 (K): N 120.580 120.580 119.242 1.338 RESID 24 (K): HA 4.171 4.171 4.064 0.107 RESID 24 (K): C 179.309 179.309 178.911 0.398 RESID 24 (K): CA 59.041 59.041 58.981 0.060 RESID 24 (K): CB 32.387 32.387 31.755 0.632 RESID 24 (K): H 8.427 8.427 7.739 0.688 RESID 25 (A): N 123.682 123.682 120.760 2.922 RESID 25 (A): HA 4.121 4.121 4.038 0.083 RESID 25 (A): C 178.243 178.243 179.545 -1.302 RESID 25 (A): CA 54.465 54.465 55.229 -0.764 RESID 25 (A): CB 17.699 17.699 18.229 -0.530 RESID 25 (A): H 8.768 8.768 8.650 0.118 RESID 26 (E): N 122.051 122.051 118.961 3.090 RESID 26 (E): HA 4.021 4.021 3.986 0.035 RESID 26 (E): C 177.265 177.265 178.751 -1.486 RESID 26 (E): CA 58.461 58.461 59.456 -0.995 RESID 26 (E): CB 28.762 28.762 29.670 -0.908 RESID 26 (E): H 8.532 8.532 7.739 0.793 RESID 27 (A): N 122.124 122.124 117.554 4.570 RESID 27 (A): HA 4.325 4.325 4.265 0.060 RESID 27 (A): C 180.552 180.552 178.089 2.463 RESID 27 (A): CA 54.169 54.169 53.502 0.667 RESID 27 (A): CB 17.109 17.109 18.462 -1.353 RESID 27 (A): H 8.048 8.048 7.655 0.393 RESID 28 (R): N 120.501 120.501 117.948 2.553 RESID 28 (R): HA 4.412 4.412 4.345 0.067 RESID 28 (R): C 176.309 176.309 178.469 -2.160 RESID 28 (R): CA 55.969 55.969 57.705 -1.736 RESID 28 (R): CB 26.915 26.915 30.816 -3.901 RESID 28 (R): H 8.046 8.046 7.325 0.721 RESID 29 (R): N 122.842 122.842 120.800 2.042 RESID 29 (R): HA 3.698 3.698 3.979 -0.281 RESID 29 (R): CA 59.416 59.416 58.853 0.563 RESID 29 (R): CB 28.148 28.148 29.019 -0.871 RESID 29 (R): H 8.908 8.908 8.702 0.206 RESID 30 (N): N 120.150 120.150 118.885 1.265 RESID 30 (N): HA 4.634 4.634 4.373 0.261 RESID 30 (N): C 175.888 175.888 177.432 -1.544 RESID 30 (N): CA 55.407 55.407 56.260 -0.853 RESID 30 (N): CB 35.935 35.935 37.734 -1.799 RESID 30 (N): H 8.402 8.402 8.012 0.390 RESID 31 (R): N 123.400 123.400 121.182 2.218 RESID 31 (R): HA 4.282 4.282 4.199 0.083 RESID 31 (R): C 177.804 177.804 178.362 -0.558 RESID 31 (R): CA 58.950 58.950 59.258 -0.308 RESID 31 (R): CB 29.121 29.121 30.352 -1.231 RESID 31 (R): H 7.996 7.996 7.875 0.121 RESID 32 (L): N 119.872 119.872 119.387 0.485 RESID 32 (L): HA 4.291 4.291 4.046 0.245 RESID 32 (L): C 180.602 180.602 179.527 1.075 RESID 32 (L): CA 57.246 57.246 57.777 -0.531 RESID 32 (L): CB 41.170 41.170 41.667 -0.497 RESID 32 (L): H 8.742 8.742 7.594 1.148 RESID 33 (L): N 124.468 124.468 119.141 5.327 RESID 33 (L): HA 4.301 4.301 4.322 -0.021 RESID 33 (L): C 177.992 177.992 178.997 -1.005 RESID 33 (L): CA 57.015 57.015 57.039 -0.024 RESID 33 (L): CB 42.239 42.239 41.965 0.274 RESID 33 (L): H 9.249 9.249 8.278 0.971 RESID 34 (G): N 109.045 109.045 107.938 1.107 RESID 34 (G): C 174.530 174.530 176.019 -1.489 RESID 34 (G): CA 47.447 47.447 47.574 -0.127 RESID 34 (G): H 8.873 8.873 8.751 0.122 RESID 35 (E): N 123.414 123.414 122.372 1.042 RESID 35 (E): HA 4.177 4.177 4.170 0.007 RESID 35 (E): C 178.866 178.866 178.773 0.093 RESID 35 (E): CA 59.031 59.031 58.600 0.431 RESID 35 (E): CB 28.963 28.963 29.657 -0.694 RESID 35 (E): H 8.920 8.920 8.470 0.450 RESID 36 (W): N 124.774 124.774 121.616 3.158 RESID 36 (W): HA 4.583 4.583 4.295 0.288 RESID 36 (W): C 177.618 177.618 177.938 -0.320 RESID 36 (W): CA 59.618 59.618 60.767 -1.149 RESID 36 (W): CB 26.594 26.594 29.460 -2.866 RESID 36 (W): H 8.510 8.510 7.466 1.044 RESID 37 (A): N 123.777 123.777 121.211 2.566 RESID 37 (A): HA 3.377 3.377 3.044 0.333 RESID 37 (A): C 177.427 177.427 178.847 -1.420 RESID 37 (A): CA 53.849 53.849 54.404 -0.555 RESID 37 (A): CB 19.046 19.046 17.665 1.381 RESID 37 (A): H 9.122 9.122 8.253 0.869 RESID 38 (A): N 119.259 119.259 120.298 -1.039 RESID 38 (A): HA 3.494 3.494 3.215 0.279 RESID 38 (A): C 178.670 178.670 179.180 -0.510 RESID 38 (A): CA 54.443 54.443 54.697 -0.254 RESID 38 (A): CB 17.689 17.689 18.159 -0.470 RESID 38 (A): H 8.772 8.772 8.299 0.473 RESID 39 (G): N 104.027 104.027 103.657 0.370 RESID 39 (G): C 177.232 177.232 175.616 1.616 RESID 39 (G): CA 46.422 46.422 45.877 0.545 RESID 39 (G): H 7.733 7.733 7.688 0.045 RESID 40 (L): N 125.448 125.448 120.142 5.306 RESID 40 (L): HA 4.085 4.085 4.187 -0.102 RESID 40 (L): C 178.203 178.203 177.425 0.778 RESID 40 (L): CA 56.718 56.718 55.903 0.815 RESID 40 (L): CB 41.339 41.339 42.107 -0.768 RESID 40 (L): H 7.492 7.492 7.354 0.138 RESID 41 (L): N 117.234 117.234 117.512 -0.278 RESID 41 (L): HA 4.107 4.107 4.164 -0.057 RESID 41 (L): C 176.119 176.119 177.720 -1.601 RESID 41 (L): CA 53.882 53.882 55.872 -1.990 RESID 41 (L): CB 41.653 41.653 41.979 -0.326 RESID 41 (L): H 7.676 7.676 7.598 0.078 RESID 42 (G): N 109.595 109.595 106.386 3.209 RESID 42 (G): C 173.775 173.775 174.018 -0.243 RESID 42 (G): CA 45.248 45.248 44.905 0.343 RESID 42 (G): H 7.869 7.869 7.664 0.205 RESID 43 (K): N 119.965 119.965 120.229 -0.264 RESID 43 (K): HA 4.712 4.712 4.684 0.028 RESID 43 (K): C 175.246 175.246 175.390 -0.144 RESID 43 (K): CA 54.770 54.770 54.230 0.540 RESID 43 (K): CB 33.771 33.771 34.908 -1.137 RESID 43 (K): H 8.079 8.079 7.890 0.189 RESID 44 (T): N 114.199 114.199 110.789 3.410 RESID 44 (T): HA 4.749 4.749 4.450 0.299 RESID 44 (T): C 174.392 174.392 174.274 0.118 RESID 44 (T): CA 58.992 58.992 60.714 -1.722 RESID 44 (T): CB 71.762 71.762 71.320 0.442 RESID 44 (T): H 8.934 8.934 8.018 0.916 RESID 45 (G): N 109.657 109.657 109.569 0.088 RESID 45 (G): C 175.330 175.330 173.922 1.408 RESID 45 (G): CA 46.145 46.145 46.758 -0.613 RESID 45 (G): H 8.862 8.862 8.559 0.303 RESID 46 (D): N 128.403 128.403 124.860 3.543 RESID 46 (D): HA 4.533 4.533 4.890 -0.357 RESID 46 (D): C 177.343 177.343 176.695 0.648 RESID 46 (D): CA 56.485 56.485 54.071 2.414 RESID 46 (D): CB 39.878 39.878 41.836 -1.958 RESID 46 (D): H 9.283 9.283 8.276 1.007 RESID 47 (D): N 121.367 121.367 122.934 -1.567 RESID 47 (D): HA 4.636 4.636 4.472 0.164 RESID 47 (D): CA 56.140 56.140 58.017 -1.877 RESID 47 (D): CB 39.976 39.976 40.923 -0.947 RESID 47 (D): H 8.488 8.488 8.396 0.092 RESID 48 (A): N 123.210 123.210 121.541 1.669 RESID 48 (A): HA 3.917 3.917 3.987 -0.070 RESID 48 (A): CA 54.047 54.047 55.390 -1.343 RESID 48 (A): CB 16.642 16.642 18.671 -2.029 RESID 48 (A): H 7.235 7.235 7.751 -0.516 RESID 49 (R): N 120.088 120.088 118.981 1.107 RESID 49 (R): HA 4.108 4.108 3.949 0.159 RESID 49 (R): CA 58.700 58.700 59.283 -0.583 RESID 49 (R): CB 29.565 29.565 29.935 -0.370 RESID 49 (R): H 7.777 7.777 8.263 -0.486 RESID 50 (A): N 120.988 120.988 121.826 -0.838 RESID 50 (A): HA 4.191 4.191 4.119 0.072 RESID 50 (A): CA 54.083 54.083 54.690 -0.606 RESID 50 (A): CB 17.279 17.279 18.097 -0.818 RESID 50 (A): H 8.350 8.350 8.022 0.328 RESID 51 (Y): N 119.264 119.264 118.929 0.335 RESID 51 (Y): HA 4.201 4.201 4.163 0.038 RESID 51 (Y): C 178.335 178.335 176.621 1.714 RESID 51 (Y): CA 61.087 61.087 60.985 0.102 RESID 51 (Y): CB 37.840 37.840 38.587 -0.747 RESID 51 (Y): H 8.054 8.054 8.167 -0.113 RESID 52 (A): N 124.002 124.002 119.411 4.591 RESID 52 (A): HA 3.867 3.867 4.349 -0.482 RESID 52 (A): C 178.352 178.352 177.803 0.549 RESID 52 (A): CA 55.070 55.070 53.550 1.520 RESID 52 (A): CB 16.835 16.835 19.121 -2.286 RESID 52 (A): H 8.611 8.611 8.044 0.567 RESID 53 (L): N 116.323 116.323 115.739 0.584 RESID 53 (L): HA 4.284 4.284 4.513 -0.229 RESID 53 (L): C 177.452 177.452 177.490 -0.038 RESID 53 (L): CA 55.862 55.862 55.292 0.570 RESID 53 (L): CB 41.275 41.275 40.823 0.452 RESID 53 (L): H 7.591 7.591 7.377 0.214 RESID 54 (T): N 110.782 110.782 115.377 -4.595 RESID 54 (T): HA 4.392 4.392 4.305 0.087 RESID 54 (T): CA 62.390 62.390 63.694 -1.304 RESID 54 (T): H 7.947 7.947 7.779 0.168 RESID 55 (V): N 123.763 123.763 120.573 3.190 RESID 55 (V): HA 3.882 3.882 4.025 -0.143 RESID 55 (V): CA 62.744 62.744 63.578 -0.834 RESID 55 (V): CB 29.871 29.871 31.435 -1.564 RESID 55 (V): H 7.171 7.171 8.256 -1.085 RESID 56 (V): N 118.917 118.917 119.739 -0.822 RESID 56 (V): HA 4.390 4.390 4.442 -0.052 RESID 56 (V): CA 60.780 60.780 61.656 -0.875 RESID 56 (V): CB 33.490 33.490 30.065 3.425 RESID 56 (V): H 7.409 7.409 7.592 -0.183 RESID 57 (T): N 115.599 115.599 118.876 -3.277 RESID 57 (T): HA 4.532 4.532 4.532 0.000 RESID 57 (T): CA 60.614 60.614 62.504 -1.890 RESID 57 (T): CB 68.892 68.892 69.628 -0.736 RESID 57 (T): H 7.916 7.916 8.230 -0.314 RESID 58 (S): N 120.007 120.007 118.959 1.048 RESID 58 (S): HA 4.547 4.547 4.752 -0.205 RESID 58 (S): CA 57.770 57.770 58.335 -0.565 RESID 58 (S): CB 63.162 63.162 62.858 0.304 RESID 58 (S): H 8.580 8.580 8.424 0.156 RESID 59 (D): N 122.731 122.731 121.201 1.530 RESID 59 (D): HA 4.690 4.690 4.887 -0.197 RESID 59 (D): CA 53.456 53.456 54.549 -1.093 RESID 59 (D): CB 40.748 40.748 43.376 -2.628 RESID 59 (D): H 8.399 8.399 8.135 0.264 RESID 60 (F): HA 4.168 4.168 4.466 -0.298 RESID 60 (F): CA 60.054 60.054 58.300 1.754 RESID 60 (F): CB 35.813 35.813 41.224 -5.411 RESID 63 (P): HA 4.596 4.596 4.331 0.265 RESID 63 (P): CA 62.948 62.948 63.360 -0.412 RESID 63 (P): CB 31.527 31.527 32.134 -0.607 RESID 64 (G): N 110.688 110.688 107.675 3.013 RESID 64 (G): CA 44.670 44.670 44.799 -0.129 RESID 64 (G): H 8.725 8.725 7.361 1.364 RESID 65 (D): N 122.028 122.028 121.127 0.901 RESID 65 (D): HA 4.663 4.663 4.276 0.387 RESID 65 (D): CA 55.765 55.765 56.034 -0.269 RESID 65 (D): CB 40.462 40.462 40.711 -0.249 RESID 65 (D): H 8.649 8.649 8.496 0.153 RESID 67 (D): N 120.095 120.095 118.055 2.040 RESID 67 (D): HA 4.581 4.581 4.528 0.053 RESID 67 (D): CA 56.553 56.553 55.566 0.987 RESID 67 (D): CB 39.871 39.871 40.742 -0.871 RESID 67 (D): H 8.181 8.181 8.404 -0.223 RESID 68 (V): N 123.206 123.206 120.340 2.866 RESID 68 (V): HA 3.817 3.817 3.703 0.114 RESID 68 (V): CA 65.715 65.715 65.659 0.056 RESID 68 (V): CB 31.425 31.425 31.610 -0.185 RESID 68 (V): H 8.014 8.014 7.678 0.336 RESID 69 (F): N 120.318 120.318 119.946 0.372 RESID 69 (F): HA 4.122 4.122 4.212 -0.090 RESID 69 (F): CA 61.742 61.742 61.949 -0.207 RESID 69 (F): CB 38.241 38.241 39.120 -0.879 RESID 69 (F): H 8.501 8.501 8.291 0.210 RESID 70 (R): N 117.820 117.820 118.922 -1.102 RESID 70 (R): HA 3.712 3.712 3.864 -0.152 RESID 70 (R): C 178.813 178.813 178.682 0.131 RESID 70 (R): CA 58.846 58.846 59.217 -0.371 RESID 70 (R): CB 29.782 29.782 29.697 0.085 RESID 70 (R): H 8.598 8.598 8.150 0.448 RESID 71 (K): N 121.726 121.726 120.989 0.737 RESID 71 (K): HA 4.223 4.223 4.079 0.144 RESID 71 (K): C 177.020 177.020 178.949 -1.929 RESID 71 (K): CA 58.490 58.490 59.202 -0.712 RESID 71 (K): CB 31.886 31.886 32.251 -0.365 RESID 71 (K): H 7.658 7.658 8.009 -0.351 RESID 72 (L): N 119.355 119.355 119.178 0.177 RESID 72 (L): HA 4.025 4.025 4.044 -0.019 RESID 72 (L): C 177.378 177.378 179.015 -1.637 RESID 72 (L): CA 56.986 56.986 58.128 -1.142 RESID 72 (L): CB 41.846 41.846 41.983 -0.137 RESID 72 (L): H 8.173 8.173 8.361 -0.188 RESID 73 (A): N 121.169 121.169 121.290 -0.121 RESID 73 (A): HA 3.732 3.732 3.813 -0.081 RESID 73 (A): C 179.644 179.644 178.729 0.915 RESID 73 (A): CA 53.824 53.824 54.734 -0.910 RESID 73 (A): CB 16.536 16.536 18.147 -1.611 RESID 73 (A): H 9.151 9.151 8.210 0.941 RESID 74 (A): N 119.383 119.383 117.385 1.998 RESID 74 (A): HA 4.363 4.363 4.050 0.313 RESID 74 (A): C 179.752 179.752 178.510 1.242 RESID 74 (A): CA 53.524 53.524 53.749 -0.225 RESID 74 (A): CB 17.644 17.644 18.506 -0.862 RESID 74 (A): H 7.379 7.379 7.540 -0.161 RESID 75 (D): N 120.226 120.226 118.197 2.029 RESID 75 (D): HA 4.495 4.495 4.628 -0.133 RESID 75 (D): C 177.704 177.704 177.100 0.604 RESID 75 (D): CA 55.987 55.987 56.210 -0.223 RESID 75 (D): CB 38.944 38.944 41.902 -2.958 RESID 75 (D): H 8.474 8.474 7.586 0.888 RESID 76 (L): N 115.468 115.468 117.637 -2.169 RESID 76 (L): HA 4.392 4.392 4.474 -0.082 RESID 76 (L): C 174.790 174.790 175.998 -1.208 RESID 76 (L): CA 52.624 52.624 53.529 -0.905 RESID 76 (L): CB 40.199 40.199 41.962 -1.764 RESID 76 (L): H 8.599 8.599 7.436 1.163 RESID 77 (E): N 124.833 124.833 121.947 2.886 RESID 77 (E): HA 4.340 4.340 4.049 0.291 RESID 77 (E): C 176.953 176.953 176.954 -0.001 RESID 77 (E): CA 58.311 58.311 57.861 0.450 RESID 77 (E): CB 28.615 28.615 29.086 -0.471 RESID 77 (E): H 7.115 7.115 7.735 -0.620 RESID 78 (G): N 118.193 118.193 113.397 4.796 RESID 78 (G): C 173.075 173.075 174.591 -1.516 RESID 78 (G): CA 45.105 45.105 45.905 -0.800 RESID 78 (G): H 9.371 9.371 8.925 0.446 RESID 79 (K): N 120.237 120.237 119.034 1.203 RESID 79 (K): HA 4.631 4.631 4.499 0.132 RESID 79 (K): C 175.050 175.050 175.280 -0.230 RESID 79 (K): CA 55.225 55.225 55.920 -0.695 RESID 79 (K): CB 34.062 34.062 34.699 -0.637 RESID 79 (K): H 8.799 8.799 8.426 0.373 RESID 80 (A): N 121.135 121.135 120.644 0.491 RESID 80 (A): HA 4.864 4.864 4.561 0.303 RESID 80 (A): C 174.051 174.051 174.705 -0.654 RESID 80 (A): CA 50.871 50.871 51.800 -0.929 RESID 80 (A): CB 21.127 21.127 21.525 -0.398 RESID 80 (A): H 8.126 8.126 7.703 0.423 RESID 81 (D): N 121.569 121.569 121.884 -0.315 RESID 81 (D): HA 4.868 4.868 4.951 -0.083 RESID 81 (D): CA 50.969 50.969 52.627 -1.658 RESID 81 (D): CB 41.286 41.286 42.922 -1.636 RESID 81 (D): H 8.283 8.283 8.565 -0.282 RESID 82 (E): N 120.044 120.044 121.259 -1.215 RESID 82 (E): HA 4.166 4.166 4.294 -0.128 RESID 82 (E): C 177.350 177.350 178.558 -1.208 RESID 82 (E): CA 60.218 60.218 60.665 -0.447 RESID 82 (E): CB 28.625 28.625 29.898 -1.272 RESID 82 (E): H 8.891 8.891 8.680 0.211 RESID 83 (E): N 119.348 119.348 117.116 2.232 RESID 83 (E): HA 4.147 4.147 4.155 -0.008 RESID 83 (E): C 178.794 178.794 177.443 1.351 RESID 83 (E): CA 59.082 59.082 58.547 0.535 RESID 83 (E): CB 28.375 28.375 29.435 -1.060 RESID 83 (E): H 8.827 8.827 8.871 -0.044 RESID 84 (T): N 119.678 119.678 113.762 5.916 RESID 84 (T): HA 4.131 4.131 4.434 -0.303 RESID 84 (T): C 176.165 176.165 175.926 0.239 RESID 84 (T): CA 66.422 66.422 65.190 1.232 RESID 84 (T): CB 65.645 65.645 70.533 -4.888 RESID 84 (T): H 8.552 8.552 7.985 0.567 RESID 85 (I): N 123.677 123.677 123.826 -0.149 RESID 85 (I): HA 3.819 3.819 3.585 0.234 RESID 85 (I): C 174.809 174.809 177.552 -2.743 RESID 85 (I): CA 65.583 65.583 66.387 -0.804 RESID 85 (I): CB 38.490 38.490 37.904 0.586 RESID 85 (I): H 8.571 8.571 8.847 -0.276 RESID 86 (R): N 119.556 119.556 119.249 0.307 RESID 86 (R): HA 4.171 4.171 4.027 0.144 RESID 86 (R): CA 59.619 59.619 59.259 0.360 RESID 86 (R): CB 28.858 28.858 29.702 -0.844 RESID 86 (R): H 9.093 9.093 8.457 0.636 RESID 87 (A): N 121.431 121.431 122.747 -1.316 RESID 87 (A): HA 4.288 4.288 4.023 0.265 RESID 87 (A): CA 54.155 54.155 55.358 -1.203 RESID 87 (A): CB 17.072 17.072 17.985 -0.913 RESID 87 (A): H 8.206 8.206 7.626 0.580 RESID 88 (K): N 122.850 122.850 118.494 4.356 RESID 88 (K): HA 3.982 3.982 3.821 0.161 RESID 88 (K): CA 55.873 55.873 58.526 -2.653 RESID 88 (K): CB 29.823 29.823 31.580 -1.757 RESID 88 (K): H 8.145 8.145 8.032 0.113 RESID 89 (M): N 118.786 118.786 119.756 -0.970 RESID 89 (M): HA 3.810 3.810 4.049 -0.239 RESID 89 (M): CA 60.096 60.096 58.894 1.202 RESID 89 (M): CB 32.329 32.329 32.523 -0.194 RESID 89 (M): H 8.468 8.468 8.038 0.430 RESID 90 (V): N 120.770 120.770 119.851 0.919 RESID 90 (V): HA 3.827 3.827 3.521 0.306 RESID 90 (V): C 178.017 178.017 177.756 0.261 RESID 90 (V): CA 65.625 65.625 66.369 -0.744 RESID 90 (V): CB 31.739 31.739 31.537 0.202 RESID 90 (V): H 7.504 7.504 8.237 -0.733 RESID 91 (E): N 124.409 124.409 119.517 4.892 RESID 91 (E): HA 3.788 3.788 4.103 -0.315 RESID 91 (E): C 177.612 177.612 176.558 1.054 RESID 91 (E): CA 58.414 58.414 58.438 -0.024 RESID 91 (E): CB 31.444 31.444 29.694 1.750 RESID 91 (E): H 8.486 8.486 8.311 0.175 RESID 92 (L): N 114.680 114.680 117.946 -3.266 RESID 92 (L): HA 4.390 4.390 4.492 -0.102 RESID 92 (L): C 177.928 177.928 176.213 1.715 RESID 92 (L): CA 55.634 55.634 54.083 1.551 RESID 92 (L): CB 40.341 40.341 42.420 -2.079 RESID 92 (L): H 8.823 8.823 7.275 1.548 RESID 93 (R): N 123.603 123.603 119.611 3.992 RESID 93 (R): HA 3.943 3.943 4.409 -0.466 RESID 93 (R): C 176.350 176.350 176.923 -0.573 RESID 93 (R): CA 59.581 59.581 57.215 2.366 RESID 93 (R): CB 28.903 28.903 31.770 -2.867 RESID 93 (R): H 7.690 7.690 8.125 -0.435 RESID 94 (A): N 122.480 122.480 122.207 0.273 RESID 94 (A): HA 4.261 4.261 3.976 0.285 RESID 94 (A): C 179.805 179.805 179.241 0.564 RESID 94 (A): CA 54.529 54.529 55.392 -0.863 RESID 94 (A): CB 16.936 16.936 18.273 -1.337 RESID 94 (A): H 7.269 7.269 8.111 -0.842 RESID 95 (T): N 116.936 116.936 113.657 3.279 RESID 95 (T): HA 4.045 4.045 3.939 0.106 RESID 95 (T): C 175.007 175.007 176.097 -1.090 RESID 95 (T): CA 65.569 65.569 66.308 -0.739 RESID 95 (T): CB 68.334 68.334 68.542 -0.208 RESID 95 (T): H 8.282 8.282 8.385 -0.103 RESID 96 (A): N 124.095 124.095 124.899 -0.804 RESID 96 (A): HA 3.862 3.862 3.864 -0.002 RESID 96 (A): C 178.184 178.184 178.955 -0.771 RESID 96 (A): CA 54.749 54.749 55.147 -0.398 RESID 96 (A): CB 18.770 18.770 18.271 0.499 RESID 96 (A): H 8.681 8.681 7.699 0.982 RESID 97 (R): N 117.328 117.328 119.030 -1.702 RESID 97 (R): HA 3.786 3.786 3.897 -0.111 RESID 97 (R): C 176.770 176.770 178.585 -1.815 RESID 97 (R): CA 59.561 59.561 59.604 -0.043 RESID 97 (R): CB 29.616 29.616 30.052 -0.436 RESID 97 (R): H 8.070 8.070 8.150 -0.080 RESID 98 (E): N 118.245 118.245 118.412 -0.167 RESID 98 (E): HA 4.115 4.115 4.071 0.044 RESID 98 (E): C 178.865 178.865 179.254 -0.389 RESID 98 (E): CA 58.489 58.489 59.114 -0.625 RESID 98 (E): CB 28.512 28.512 29.541 -1.030 RESID 98 (E): H 7.855 7.855 7.723 0.132 RESID 99 (Q): N 119.735 119.735 119.626 0.109 RESID 99 (Q): HA 4.171 4.171 3.978 0.193 RESID 99 (Q): C 178.146 178.146 178.637 -0.491 RESID 99 (Q): CA 58.245 58.245 58.896 -0.651 RESID 99 (Q): CB 27.094 27.094 28.549 -1.455 RESID 99 (Q): H 8.312 8.312 8.369 -0.057 RESID 100 (I): N 119.864 119.864 117.405 2.459 RESID 100 (I): HA 3.950 3.950 4.023 -0.073 RESID 100 (I): C 178.315 178.315 177.424 0.891 RESID 100 (I): CA 61.604 61.604 63.502 -1.898 RESID 100 (I): CB 35.496 35.496 37.051 -1.555 RESID 100 (I): H 8.445 8.445 7.758 0.687 RESID 101 (I): N 120.514 120.514 115.628 4.886 RESID 101 (I): HA 4.012 4.012 4.027 -0.015 RESID 101 (I): C 177.006 177.006 178.350 -1.344 RESID 101 (I): CA 62.977 62.977 61.899 1.078 RESID 101 (I): CB 36.661 36.661 38.461 -1.800 RESID 101 (I): H 8.329 8.329 7.585 0.744 RESID 102 (S): N 116.172 116.172 117.090 -0.918 RESID 102 (S): HA 4.562 4.562 4.232 0.330 RESID 102 (S): C 173.845 173.845 176.094 -2.249 RESID 102 (S): CA 59.502 59.502 61.241 -1.739 RESID 102 (S): CB 63.012 63.012 63.322 -0.310 RESID 102 (S): H 7.882 7.882 7.995 -0.113 RESID 103 (E): N 122.642 122.642 119.143 3.499 RESID 103 (E): HA 4.440 4.440 4.279 0.161 RESID 103 (E): C 175.095 175.095 176.672 -1.577 RESID 103 (E): CA 55.628 55.628 56.731 -1.103 RESID 103 (E): CB 29.813 29.813 30.014 -0.201 RESID 103 (E): H 7.735 7.735 7.960 -0.225 N HA C CA CB H RESID 7 (R): 1.066 -0.081 -0.397 -0.002 -1.335 -0.176 RESID 8 (E): 1.041 0.138 -0.854 -2.244 -0.581 -0.115 RESID 9 (R): 6.420 -0.583 0.954 0.729 -0.843 0.091 RESID 10 (A): 2.616 -0.108 0.420 -0.610 -2.085 0.686 RESID 11 (H): 3.499 -0.538 -1.610 -1.319 -4.148 0.559 RESID 12 (E): 1.460 -0.047 -0.156 -0.927 -0.939 0.481 RESID 13 (A): 2.577 -0.331 -0.816 1.132 -1.586 0.180 RESID 14 (K): 0.055 0.409 -1.101 -1.867 -0.136 0.295 RESID 15 (F): 1.598 -0.069 -1.835 -1.490 0.011 0.200 RESID 16 (A): -0.680 0.261 -1.273 -1.717 -0.103 -0.062 RESID 17 (H): -0.040 0.513 ----- -4.062 -1.621 -0.242 RESID 18 (D): 9.283 -0.056 ----- -1.235 0.540 -0.030 RESID 19 (A): 5.125 -0.020 ----- 0.155 -0.812 0.254 RESID 20 (E): 2.968 -0.235 ----- 2.499 -1.819 0.619 RESID 21 (L): -0.785 -0.176 ----- -1.111 -1.300 0.118 RESID 22 (N): 0.486 0.302 ----- 0.180 2.394 -0.141 RESID 23 (F): 1.010 0.307 ----- -1.657 -0.892 -0.131 RESID 24 (K): 1.338 0.107 0.398 0.060 0.632 0.688 RESID 25 (A): 2.922 0.083 -1.302 -0.764 -0.530 0.118 RESID 26 (E): 3.090 0.035 -1.486 -0.995 -0.908 0.793 RESID 27 (A): 4.570 0.060 2.463 0.667 -1.353 0.393 RESID 28 (R): 2.553 0.067 -2.160 -1.736 -3.901 0.721 RESID 29 (R): 2.042 -0.281 ----- 0.563 -0.871 0.206 RESID 30 (N): 1.265 0.261 -1.544 -0.853 -1.799 0.390 RESID 31 (R): 2.218 0.083 -0.558 -0.308 -1.231 0.121 RESID 32 (L): 0.485 0.245 1.075 -0.531 -0.497 1.148 RESID 33 (L): 5.327 -0.021 -1.005 -0.024 0.274 0.971 RESID 34 (G): 1.107 ----- -1.489 -0.127 ----- 0.122 RESID 35 (E): 1.042 0.007 0.093 0.431 -0.694 0.450 RESID 36 (W): 3.158 0.288 -0.320 -1.149 -2.866 1.044 RESID 37 (A): 2.566 0.333 -1.420 -0.555 1.381 0.869 RESID 38 (A): -1.039 0.279 -0.510 -0.254 -0.470 0.473 RESID 39 (G): 0.370 ----- 1.616 0.545 ----- 0.045 RESID 40 (L): 5.306 -0.102 0.778 0.815 -0.768 0.138 RESID 41 (L): -0.278 -0.057 -1.601 -1.990 -0.326 0.078 RESID 42 (G): 3.209 ----- -0.243 0.343 ----- 0.205 RESID 43 (K): -0.264 0.028 -0.144 0.540 -1.137 0.189 RESID 44 (T): 3.410 0.299 0.118 -1.722 0.442 0.916 RESID 45 (G): 0.088 ----- 1.408 -0.613 ----- 0.303 RESID 46 (D): 3.543 -0.357 0.648 2.414 -1.958 1.007 RESID 47 (D): -1.567 0.164 ----- -1.877 -0.947 0.092 RESID 48 (A): 1.669 -0.070 ----- -1.343 -2.029 -0.516 RESID 49 (R): 1.107 0.159 ----- -0.583 -0.370 -0.486 RESID 50 (A): -0.838 0.072 ----- -0.606 -0.818 0.328 RESID 51 (Y): 0.335 0.038 1.714 0.102 -0.747 -0.113 RESID 52 (A): 4.591 -0.482 0.549 1.520 -2.286 0.567 RESID 53 (L): 0.584 -0.229 -0.038 0.570 0.452 0.214 RESID 54 (T): -4.595 0.087 ----- -1.304 ----- 0.168 RESID 55 (V): 3.190 -0.143 ----- -0.834 -1.564 -1.085 RESID 56 (V): -0.822 -0.052 ----- -0.875 3.425 -0.183 RESID 57 (T): -3.277 0.000 ----- -1.890 -0.736 -0.314 RESID 58 (S): 1.048 -0.205 ----- -0.565 0.304 0.156 RESID 59 (D): 1.530 -0.197 ----- -1.093 -2.628 0.264 RESID 60 (F): ----- -0.298 ----- 1.754 -5.411 ----- RESID 63 (P): ----- 0.265 ----- -0.412 -0.607 ----- RESID 64 (G): 3.013 ----- ----- -0.129 ----- 1.364 RESID 65 (D): 0.901 0.387 ----- -0.269 -0.249 0.153 RESID 67 (D): 2.040 0.053 ----- 0.987 -0.871 -0.223 RESID 68 (V): 2.866 0.114 ----- 0.056 -0.185 0.336 RESID 69 (F): 0.372 -0.090 ----- -0.207 -0.879 0.210 RESID 70 (R): -1.102 -0.152 0.131 -0.371 0.085 0.448 RESID 71 (K): 0.737 0.144 -1.929 -0.712 -0.365 -0.351 RESID 72 (L): 0.177 -0.019 -1.637 -1.142 -0.137 -0.188 RESID 73 (A): -0.121 -0.081 0.915 -0.910 -1.611 0.941 RESID 74 (A): 1.998 0.313 1.242 -0.225 -0.862 -0.161 RESID 75 (D): 2.029 -0.133 0.604 -0.223 -2.958 0.888 RESID 76 (L): -2.169 -0.082 -1.208 -0.905 -1.764 1.163 RESID 77 (E): 2.886 0.291 -0.001 0.450 -0.471 -0.620 RESID 78 (G): 4.796 ----- -1.516 -0.800 ----- 0.446 RESID 79 (K): 1.203 0.132 -0.230 -0.695 -0.637 0.373 RESID 80 (A): 0.491 0.303 -0.654 -0.929 -0.398 0.423 RESID 81 (D): -0.315 -0.083 ----- -1.658 -1.636 -0.282 RESID 82 (E): -1.215 -0.128 -1.208 -0.447 -1.272 0.211 RESID 83 (E): 2.232 -0.008 1.351 0.535 -1.060 -0.044 RESID 84 (T): 5.916 -0.303 0.239 1.232 -4.888 0.567 RESID 85 (I): -0.149 0.234 -2.743 -0.804 0.586 -0.276 RESID 86 (R): 0.307 0.144 ----- 0.360 -0.844 0.636 RESID 87 (A): -1.316 0.265 ----- -1.203 -0.913 0.580 RESID 88 (K): 4.356 0.161 ----- -2.653 -1.757 0.113 RESID 89 (M): -0.970 -0.239 ----- 1.202 -0.194 0.430 RESID 90 (V): 0.919 0.306 0.261 -0.744 0.202 -0.733 RESID 91 (E): 4.892 -0.315 1.054 -0.024 1.750 0.175 RESID 92 (L): -3.266 -0.102 1.715 1.551 -2.079 1.548 RESID 93 (R): 3.992 -0.466 -0.573 2.366 -2.867 -0.435 RESID 94 (A): 0.273 0.285 0.564 -0.863 -1.337 -0.842 RESID 95 (T): 3.279 0.106 -1.090 -0.739 -0.208 -0.103 RESID 96 (A): -0.804 -0.002 -0.771 -0.398 0.499 0.982 RESID 97 (R): -1.702 -0.111 -1.815 -0.043 -0.436 -0.080 RESID 98 (E): -0.167 0.044 -0.389 -0.625 -1.030 0.132 RESID 99 (Q): 0.109 0.193 -0.491 -0.651 -1.455 -0.057 RESID 100 (I): 2.459 -0.073 0.891 -1.898 -1.555 0.687 RESID 101 (I): 4.886 -0.015 -1.344 1.078 -1.800 0.744 RESID 102 (S): -0.918 0.330 -2.249 -1.739 -0.310 -0.113 RESID 103 (E): 3.499 0.161 -1.577 -1.103 -0.201 -0.225 DATA CS_STAT_INFO N RMS: 2.712 ppm Count: 93 Average Difference: -1.457 +/- 2.300 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 89 Average Difference: -0.024 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 1.198 ppm Count: 64 Average Difference: 0.345 +/- 1.156 ppm DATA CS_STAT_INFO CA RMS: 1.179 ppm Count: 95 Average Difference: 0.418 +/- 1.109 ppm DATA CS_STAT_INFO CB RMS: 1.605 ppm Count: 88 Average Difference: 0.916 +/- 1.326 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 93 Average Difference: -0.233 +/- 0.485 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 118.594 3.954 RESID 4 (F): HA 4.683 4.683 4.710 -0.027 RESID 4 (F): CA 57.607 57.607 57.430 0.177 RESID 4 (F): CB 38.895 38.895 39.366 -0.471 RESID 4 (F): H 8.328 8.328 7.084 1.244 RESID 7 (R): N 121.962 121.962 117.040 4.922 RESID 7 (R): HA 4.256 4.256 3.977 0.279 RESID 7 (R): C 176.683 176.683 174.613 2.070 RESID 7 (R): CA 57.087 57.087 56.762 0.325 RESID 7 (R): CB 29.362 29.362 29.546 -0.184 RESID 7 (R): H 8.321 8.321 8.379 -0.058 RESID 8 (E): N 121.095 121.095 120.406 0.689 RESID 8 (E): HA 4.251 4.251 3.997 0.254 RESID 8 (E): C 176.964 176.964 176.477 0.487 RESID 8 (E): CA 56.933 56.933 56.822 0.111 RESID 8 (E): CB 28.855 28.855 29.539 -0.684 RESID 8 (E): H 8.388 8.388 8.308 0.080 RESID 9 (R): N 121.310 121.310 125.981 -4.671 RESID 9 (R): HA 4.340 4.340 3.832 0.508 RESID 9 (R): C 176.563 176.563 176.481 0.082 RESID 9 (R): CA 56.413 56.413 57.909 -1.496 RESID 9 (R): CB 29.669 29.669 28.957 0.712 RESID 9 (R): H 8.268 8.268 8.748 -0.480 RESID 10 (A): N 124.224 124.224 120.789 3.435 RESID 10 (A): HA 4.318 4.318 4.009 0.309 RESID 10 (A): C 178.129 178.129 176.879 1.250 RESID 10 (A): CA 52.947 52.947 53.854 -0.907 RESID 10 (A): CB 17.756 17.756 17.748 0.008 RESID 10 (A): H 8.222 8.222 8.550 -0.328 RESID 11 (H): N 118.081 118.081 116.122 1.959 RESID 11 (H): HA 4.699 4.699 4.938 -0.239 RESID 11 (H): C 175.013 175.013 176.747 -1.734 RESID 11 (H): CA 56.255 56.255 57.487 -1.232 RESID 11 (H): CB 28.767 28.767 31.862 -3.095 RESID 11 (H): H 8.486 8.486 8.201 0.285 RESID 12 (E): N 121.492 121.492 120.921 0.571 RESID 12 (E): HA 4.278 4.278 4.069 0.209 RESID 12 (E): C 176.808 176.808 178.002 -1.194 RESID 12 (E): CA 57.621 57.621 59.694 -2.073 RESID 12 (E): CB 28.853 28.853 28.970 -0.117 RESID 12 (E): H 8.370 8.370 8.965 -0.595 RESID 13 (A): N 123.583 123.583 120.154 3.429 RESID 13 (A): HA 4.304 4.304 4.357 -0.053 RESID 13 (A): C 178.197 178.197 179.217 -1.020 RESID 13 (A): CA 54.051 54.051 53.769 0.282 RESID 13 (A): CB 17.788 17.788 18.466 -0.678 RESID 13 (A): H 8.426 8.426 8.406 0.020 RESID 14 (K): N 119.772 119.772 120.030 -0.258 RESID 14 (K): HA 4.218 4.218 3.898 0.320 RESID 14 (K): C 176.757 176.757 178.203 -1.446 RESID 14 (K): CA 57.110 57.110 58.761 -1.651 RESID 14 (K): CB 31.743 31.743 31.898 -0.155 RESID 14 (K): H 8.073 8.073 7.648 0.425 RESID 15 (F): N 118.073 118.073 116.105 1.968 RESID 15 (F): HA 4.444 4.444 4.667 -0.223 RESID 15 (F): C 175.635 175.635 178.261 -2.626 RESID 15 (F): CA 59.001 59.001 59.846 -0.846 RESID 15 (F): CB 38.491 38.491 39.233 -0.742 RESID 15 (F): H 7.926 7.926 7.782 0.144 RESID 16 (A): N 122.453 122.453 122.500 -0.047 RESID 16 (A): HA 4.306 4.306 4.119 0.187 RESID 16 (A): C 177.641 177.641 178.821 -1.180 RESID 16 (A): CA 53.052 53.052 54.543 -1.491 RESID 16 (A): CB 18.021 18.021 18.471 -0.450 RESID 16 (A): H 8.137 8.137 7.903 0.234 RESID 17 (H): N 115.587 115.587 115.641 -0.054 RESID 17 (H): HA 4.825 4.825 4.526 0.299 RESID 17 (H): CA 55.095 55.095 56.315 -1.220 RESID 17 (H): CB 28.958 28.958 29.538 -0.580 RESID 17 (H): H 8.051 8.051 8.273 -0.222 RESID 18 (D): N 121.432 121.432 118.328 3.104 RESID 18 (D): HA 4.790 4.790 4.361 0.429 RESID 18 (D): CA 53.582 53.582 56.106 -2.524 RESID 18 (D): CB 40.787 40.787 40.237 0.550 RESID 18 (D): H 7.913 7.913 7.900 0.013 RESID 19 (A): N 126.983 126.983 121.893 5.090 RESID 19 (A): HA 4.296 4.296 3.879 0.417 RESID 19 (A): CA 54.047 54.047 54.745 -0.698 RESID 19 (A): CB 17.859 17.859 17.131 0.728 RESID 19 (A): H 8.599 8.599 8.573 0.026 RESID 20 (E): N 119.997 119.997 119.893 0.104 RESID 20 (E): HA 4.329 4.329 4.069 0.260 RESID 20 (E): CA 58.378 58.378 59.173 -0.795 RESID 20 (E): CB 28.877 28.877 29.480 -0.603 RESID 20 (E): H 8.377 8.377 8.062 0.315 RESID 21 (L): N 122.484 122.484 120.471 2.013 RESID 21 (L): HA 4.163 4.163 4.295 -0.132 RESID 21 (L): CA 57.125 57.125 57.949 -0.824 RESID 21 (L): CB 41.030 41.030 41.731 -0.701 RESID 21 (L): H 8.117 8.117 7.627 0.490 RESID 22 (N): N 117.879 117.879 118.024 -0.145 RESID 22 (N): HA 4.692 4.692 4.411 0.281 RESID 22 (N): CA 56.338 56.338 56.557 -0.219 RESID 22 (N): CB 40.138 40.138 37.639 2.499 RESID 22 (N): H 8.507 8.507 7.964 0.543 RESID 23 (F): N 121.096 121.096 122.098 -1.002 RESID 23 (F): HA 4.463 4.463 4.185 0.278 RESID 23 (F): CA 60.239 60.239 61.520 -1.281 RESID 23 (F): CB 38.032 38.032 39.297 -1.265 RESID 23 (F): H 8.465 8.465 8.415 0.050 RESID 24 (K): N 120.580 120.580 118.126 2.454 RESID 24 (K): HA 4.171 4.171 4.075 0.096 RESID 24 (K): C 179.309 179.309 178.986 0.323 RESID 24 (K): CA 59.041 59.041 59.842 -0.801 RESID 24 (K): CB 32.387 32.387 32.290 0.097 RESID 24 (K): H 8.427 8.427 8.543 -0.116 RESID 25 (A): N 123.682 123.682 120.593 3.089 RESID 25 (A): HA 4.121 4.121 4.364 -0.243 RESID 25 (A): C 178.243 178.243 179.744 -1.501 RESID 25 (A): CA 54.465 54.465 54.422 0.042 RESID 25 (A): CB 17.699 17.699 18.346 -0.647 RESID 25 (A): H 8.768 8.768 8.015 0.753 RESID 26 (E): N 122.051 122.051 119.915 2.136 RESID 26 (E): HA 4.021 4.021 3.981 0.040 RESID 26 (E): C 177.265 177.265 178.843 -1.578 RESID 26 (E): CA 58.461 58.461 59.193 -0.732 RESID 26 (E): CB 28.762 28.762 29.565 -0.803 RESID 26 (E): H 8.532 8.532 7.656 0.876 RESID 27 (A): N 122.124 122.124 122.971 -0.847 RESID 27 (A): HA 4.325 4.325 3.916 0.409 RESID 27 (A): C 180.552 180.552 179.372 1.180 RESID 27 (A): CA 54.169 54.169 55.360 -1.191 RESID 27 (A): CB 17.109 17.109 18.259 -1.150 RESID 27 (A): H 8.048 8.048 7.531 0.517 RESID 28 (R): N 120.501 120.501 118.990 1.511 RESID 28 (R): HA 4.412 4.412 4.019 0.393 RESID 28 (R): C 176.309 176.309 178.375 -2.066 RESID 28 (R): CA 55.969 55.969 59.042 -3.073 RESID 28 (R): CB 26.915 26.915 30.116 -3.200 RESID 28 (R): H 8.046 8.046 8.499 -0.453 RESID 29 (R): N 122.842 122.842 117.171 5.671 RESID 29 (R): HA 3.698 3.698 4.159 -0.461 RESID 29 (R): CA 59.416 59.416 58.800 0.616 RESID 29 (R): CB 28.148 28.148 28.870 -0.722 RESID 29 (R): H 8.908 8.908 8.125 0.783 RESID 30 (N): N 120.150 120.150 119.243 0.907 RESID 30 (N): HA 4.634 4.634 4.594 0.040 RESID 30 (N): C 175.888 175.888 177.511 -1.623 RESID 30 (N): CA 55.407 55.407 55.759 -0.352 RESID 30 (N): CB 35.935 35.935 38.157 -2.222 RESID 30 (N): H 8.402 8.402 7.877 0.525 RESID 31 (R): N 123.400 123.400 121.148 2.252 RESID 31 (R): HA 4.282 4.282 4.084 0.198 RESID 31 (R): C 177.804 177.804 178.671 -0.867 RESID 31 (R): CA 58.950 58.950 59.061 -0.111 RESID 31 (R): CB 29.121 29.121 29.571 -0.450 RESID 31 (R): H 7.996 7.996 7.684 0.312 RESID 32 (L): N 119.872 119.872 120.587 -0.715 RESID 32 (L): HA 4.291 4.291 4.044 0.247 RESID 32 (L): C 180.602 180.602 179.230 1.372 RESID 32 (L): CA 57.246 57.246 58.191 -0.945 RESID 32 (L): CB 41.170 41.170 41.506 -0.336 RESID 32 (L): H 8.742 8.742 7.896 0.846 RESID 33 (L): N 124.468 124.468 117.846 6.622 RESID 33 (L): HA 4.301 4.301 4.226 0.075 RESID 33 (L): C 177.992 177.992 179.125 -1.133 RESID 33 (L): CA 57.015 57.015 57.484 -0.469 RESID 33 (L): CB 42.239 42.239 41.979 0.260 RESID 33 (L): H 9.249 9.249 7.758 1.491 RESID 34 (G): N 109.045 109.045 108.011 1.034 RESID 34 (G): C 174.530 174.530 176.159 -1.629 RESID 34 (G): CA 47.447 47.447 47.605 -0.158 RESID 34 (G): H 8.873 8.873 8.486 0.387 RESID 35 (E): N 123.414 123.414 120.036 3.378 RESID 35 (E): HA 4.177 4.177 4.282 -0.105 RESID 35 (E): C 178.866 178.866 178.256 0.610 RESID 35 (E): CA 59.031 59.031 58.688 0.342 RESID 35 (E): CB 28.963 28.963 29.401 -0.438 RESID 35 (E): H 8.920 8.920 8.383 0.537 RESID 36 (W): N 124.774 124.774 121.763 3.011 RESID 36 (W): HA 4.583 4.583 4.551 0.032 RESID 36 (W): C 177.618 177.618 177.171 0.447 RESID 36 (W): CA 59.618 59.618 59.689 -0.071 RESID 36 (W): CB 26.594 26.594 30.203 -3.609 RESID 36 (W): H 8.510 8.510 7.603 0.907 RESID 37 (A): N 123.777 123.777 121.542 2.235 RESID 37 (A): HA 3.377 3.377 3.098 0.279 RESID 37 (A): C 177.427 177.427 178.986 -1.559 RESID 37 (A): CA 53.849 53.849 54.419 -0.570 RESID 37 (A): CB 19.046 19.046 17.642 1.403 RESID 37 (A): H 9.122 9.122 8.513 0.609 RESID 38 (A): N 119.259 119.259 121.044 -1.785 RESID 38 (A): HA 3.494 3.494 3.211 0.283 RESID 38 (A): C 178.670 178.670 179.205 -0.535 RESID 38 (A): CA 54.443 54.443 54.919 -0.476 RESID 38 (A): CB 17.689 17.689 18.170 -0.481 RESID 38 (A): H 8.772 8.772 8.330 0.442 RESID 39 (G): N 104.027 104.027 104.160 -0.133 RESID 39 (G): C 177.232 177.232 176.148 1.084 RESID 39 (G): CA 46.422 46.422 46.163 0.259 RESID 39 (G): H 7.733 7.733 7.859 -0.126 RESID 40 (L): N 125.448 125.448 121.152 4.296 RESID 40 (L): HA 4.085 4.085 4.012 0.073 RESID 40 (L): C 178.203 178.203 177.539 0.664 RESID 40 (L): CA 56.718 56.718 56.291 0.427 RESID 40 (L): CB 41.339 41.339 41.858 -0.519 RESID 40 (L): H 7.492 7.492 7.232 0.260 RESID 41 (L): N 117.234 117.234 114.325 2.909 RESID 41 (L): HA 4.107 4.107 3.939 0.168 RESID 41 (L): C 176.119 176.119 178.037 -1.918 RESID 41 (L): CA 53.882 53.882 55.923 -2.042 RESID 41 (L): CB 41.653 41.653 41.710 -0.057 RESID 41 (L): H 7.676 7.676 7.502 0.174 RESID 42 (G): N 109.595 109.595 103.650 5.945 RESID 42 (G): C 173.775 173.775 174.453 -0.678 RESID 42 (G): CA 45.248 45.248 44.397 0.851 RESID 42 (G): H 7.869 7.869 7.806 0.063 RESID 43 (K): N 119.965 119.965 120.517 -0.552 RESID 43 (K): HA 4.712 4.712 4.436 0.276 RESID 43 (K): C 175.246 175.246 175.742 -0.496 RESID 43 (K): CA 54.770 54.770 55.199 -0.429 RESID 43 (K): CB 33.771 33.771 33.022 0.749 RESID 43 (K): H 8.079 8.079 8.113 -0.034 RESID 44 (T): N 114.199 114.199 109.488 4.711 RESID 44 (T): HA 4.749 4.749 4.478 0.271 RESID 44 (T): C 174.392 174.392 174.207 0.185 RESID 44 (T): CA 58.992 58.992 60.535 -1.543 RESID 44 (T): CB 71.762 71.762 71.621 0.141 RESID 44 (T): H 8.934 8.934 8.065 0.870 RESID 45 (G): N 109.657 109.657 112.832 -3.175 RESID 45 (G): C 175.330 175.330 174.956 0.374 RESID 45 (G): CA 46.145 46.145 46.444 -0.299 RESID 45 (G): H 8.862 8.862 8.567 0.295 RESID 46 (D): N 128.403 128.403 123.527 4.876 RESID 46 (D): HA 4.533 4.533 4.498 0.035 RESID 46 (D): C 177.343 177.343 177.678 -0.335 RESID 46 (D): CA 56.485 56.485 56.126 0.359 RESID 46 (D): CB 39.878 39.878 40.421 -0.543 RESID 46 (D): H 9.283 9.283 8.595 0.688 RESID 47 (D): N 121.367 121.367 121.476 -0.109 RESID 47 (D): HA 4.636 4.636 4.435 0.201 RESID 47 (D): CA 56.140 56.140 57.183 -1.043 RESID 47 (D): CB 39.976 39.976 40.425 -0.449 RESID 47 (D): H 8.488 8.488 8.103 0.385 RESID 48 (A): N 123.210 123.210 122.304 0.906 RESID 48 (A): HA 3.917 3.917 4.062 -0.145 RESID 48 (A): CA 54.047 54.047 54.933 -0.886 RESID 48 (A): CB 16.642 16.642 18.804 -2.162 RESID 48 (A): H 7.235 7.235 7.295 -0.060 RESID 49 (R): N 120.088 120.088 119.605 0.483 RESID 49 (R): HA 4.108 4.108 3.995 0.113 RESID 49 (R): CA 58.700 58.700 59.358 -0.659 RESID 49 (R): CB 29.565 29.565 30.369 -0.804 RESID 49 (R): H 7.777 7.777 7.919 -0.142 RESID 50 (A): N 120.988 120.988 120.888 0.100 RESID 50 (A): HA 4.191 4.191 4.120 0.071 RESID 50 (A): CA 54.083 54.083 54.726 -0.643 RESID 50 (A): CB 17.279 17.279 18.409 -1.130 RESID 50 (A): H 8.350 8.350 8.337 0.013 RESID 51 (Y): N 119.264 119.264 120.569 -1.305 RESID 51 (Y): HA 4.201 4.201 4.100 0.101 RESID 51 (Y): C 178.335 178.335 176.670 1.665 RESID 51 (Y): CA 61.087 61.087 61.303 -0.216 RESID 51 (Y): CB 37.840 37.840 38.558 -0.718 RESID 51 (Y): H 8.054 8.054 7.807 0.247 RESID 52 (A): N 124.002 124.002 118.646 5.356 RESID 52 (A): HA 3.867 3.867 4.227 -0.360 RESID 52 (A): C 178.352 178.352 176.625 1.727 RESID 52 (A): CA 55.070 55.070 53.314 1.756 RESID 52 (A): CB 16.835 16.835 19.150 -2.315 RESID 52 (A): H 8.611 8.611 7.717 0.894 RESID 53 (L): N 116.323 116.323 116.828 -0.505 RESID 53 (L): HA 4.284 4.284 4.545 -0.261 RESID 53 (L): C 177.452 177.452 176.261 1.191 RESID 53 (L): CA 55.862 55.862 54.545 1.317 RESID 53 (L): CB 41.275 41.275 40.842 0.433 RESID 53 (L): H 7.591 7.591 7.185 0.406 RESID 54 (T): N 110.782 110.782 114.731 -3.949 RESID 54 (T): HA 4.392 4.392 4.406 -0.014 RESID 54 (T): CA 62.390 62.390 62.805 -0.415 RESID 54 (T): H 7.947 7.947 7.663 0.284 RESID 55 (V): N 123.763 123.763 123.095 0.668 RESID 55 (V): HA 3.882 3.882 3.865 0.017 RESID 55 (V): CA 62.744 62.744 63.734 -0.990 RESID 55 (V): CB 29.871 29.871 32.246 -2.375 RESID 55 (V): H 7.171 7.171 7.914 -0.743 RESID 56 (V): N 118.917 118.917 117.310 1.607 RESID 56 (V): HA 4.390 4.390 4.047 0.343 RESID 56 (V): CA 60.780 60.780 62.677 -1.897 RESID 56 (V): CB 33.490 33.490 28.747 4.742 RESID 56 (V): H 7.409 7.409 7.909 -0.500 RESID 57 (T): N 115.599 115.599 115.249 0.350 RESID 57 (T): HA 4.532 4.532 4.337 0.195 RESID 57 (T): CA 60.614 60.614 62.802 -2.188 RESID 57 (T): CB 68.892 68.892 70.293 -1.401 RESID 57 (T): H 7.916 7.916 8.429 -0.513 RESID 58 (S): N 120.007 120.007 117.995 2.012 RESID 58 (S): HA 4.547 4.547 4.174 0.373 RESID 58 (S): CA 57.770 57.770 60.420 -2.651 RESID 58 (S): CB 63.162 63.162 62.423 0.739 RESID 58 (S): H 8.580 8.580 7.836 0.744 RESID 59 (D): N 122.731 122.731 121.064 1.667 RESID 59 (D): HA 4.690 4.690 4.623 0.067 RESID 59 (D): CA 53.456 53.456 55.956 -2.501 RESID 59 (D): CB 40.748 40.748 41.256 -0.508 RESID 59 (D): H 8.399 8.399 8.554 -0.155 RESID 60 (F): HA 4.168 4.168 4.640 -0.472 RESID 60 (F): CA 60.054 60.054 57.601 2.453 RESID 60 (F): CB 35.813 35.813 40.187 -4.374 RESID 63 (P): HA 4.596 4.596 4.559 0.037 RESID 63 (P): CA 62.948 62.948 63.224 -0.276 RESID 63 (P): CB 31.527 31.527 32.583 -1.056 RESID 64 (G): N 110.688 110.688 108.094 2.594 RESID 64 (G): CA 44.670 44.670 44.438 0.232 RESID 64 (G): H 8.725 8.725 7.711 1.014 RESID 65 (D): N 122.028 122.028 119.987 2.041 RESID 65 (D): HA 4.663 4.663 4.467 0.196 RESID 65 (D): CA 55.765 55.765 56.358 -0.593 RESID 65 (D): CB 40.462 40.462 41.085 -0.623 RESID 65 (D): H 8.649 8.649 8.739 -0.089 RESID 67 (D): N 120.095 120.095 120.654 -0.559 RESID 67 (D): HA 4.581 4.581 4.677 -0.096 RESID 67 (D): CA 56.553 56.553 55.999 0.554 RESID 67 (D): CB 39.871 39.871 40.878 -1.007 RESID 67 (D): H 8.181 8.181 8.426 -0.245 RESID 68 (V): N 123.206 123.206 120.488 2.718 RESID 68 (V): HA 3.817 3.817 3.650 0.167 RESID 68 (V): CA 65.715 65.715 65.164 0.551 RESID 68 (V): CB 31.425 31.425 31.822 -0.397 RESID 68 (V): H 8.014 8.014 7.756 0.258 RESID 69 (F): N 120.318 120.318 120.117 0.201 RESID 69 (F): HA 4.122 4.122 4.139 -0.017 RESID 69 (F): CA 61.742 61.742 61.440 0.302 RESID 69 (F): CB 38.241 38.241 39.029 -0.788 RESID 69 (F): H 8.501 8.501 7.546 0.955 RESID 70 (R): N 117.820 117.820 118.625 -0.805 RESID 70 (R): HA 3.712 3.712 3.795 -0.083 RESID 70 (R): C 178.813 178.813 178.318 0.495 RESID 70 (R): CA 58.846 58.846 59.242 -0.396 RESID 70 (R): CB 29.782 29.782 30.029 -0.247 RESID 70 (R): H 8.598 8.598 8.259 0.339 RESID 71 (K): N 121.726 121.726 118.448 3.278 RESID 71 (K): HA 4.223 4.223 4.100 0.123 RESID 71 (K): C 177.020 177.020 177.564 -0.544 RESID 71 (K): CA 58.490 58.490 58.609 -0.119 RESID 71 (K): CB 31.886 31.886 32.332 -0.446 RESID 71 (K): H 7.658 7.658 7.390 0.268 RESID 72 (L): N 119.355 119.355 119.604 -0.249 RESID 72 (L): HA 4.025 4.025 4.197 -0.172 RESID 72 (L): C 177.378 177.378 178.268 -0.890 RESID 72 (L): CA 56.986 56.986 57.313 -0.327 RESID 72 (L): CB 41.846 41.846 41.941 -0.094 RESID 72 (L): H 8.173 8.173 7.481 0.692 RESID 73 (A): N 121.169 121.169 120.665 0.504 RESID 73 (A): HA 3.732 3.732 3.879 -0.147 RESID 73 (A): C 179.644 179.644 178.280 1.364 RESID 73 (A): CA 53.824 53.824 54.329 -0.505 RESID 73 (A): CB 16.536 16.536 18.062 -1.526 RESID 73 (A): H 9.151 9.151 8.200 0.951 RESID 74 (A): N 119.383 119.383 117.712 1.671 RESID 74 (A): HA 4.363 4.363 4.165 0.198 RESID 74 (A): C 179.752 179.752 178.204 1.548 RESID 74 (A): CA 53.524 53.524 53.646 -0.122 RESID 74 (A): CB 17.644 17.644 18.630 -0.986 RESID 74 (A): H 7.379 7.379 7.551 -0.172 RESID 75 (D): N 120.226 120.226 119.665 0.561 RESID 75 (D): HA 4.495 4.495 4.644 -0.149 RESID 75 (D): C 177.704 177.704 177.993 -0.289 RESID 75 (D): CA 55.987 55.987 56.008 -0.021 RESID 75 (D): CB 38.944 38.944 41.665 -2.721 RESID 75 (D): H 8.474 8.474 7.828 0.646 RESID 76 (L): N 115.468 115.468 119.757 -4.289 RESID 76 (L): HA 4.392 4.392 4.373 0.019 RESID 76 (L): C 174.790 174.790 175.766 -0.976 RESID 76 (L): CA 52.624 52.624 52.814 -0.190 RESID 76 (L): CB 40.199 40.199 39.111 1.089 RESID 76 (L): H 8.599 8.599 8.206 0.393 RESID 77 (E): N 124.833 124.833 122.110 2.723 RESID 77 (E): HA 4.340 4.340 4.015 0.325 RESID 77 (E): C 176.953 176.953 177.600 -0.647 RESID 77 (E): CA 58.311 58.311 57.867 0.444 RESID 77 (E): CB 28.615 28.615 29.396 -0.781 RESID 77 (E): H 7.115 7.115 7.136 -0.021 RESID 78 (G): N 118.193 118.193 112.826 5.367 RESID 78 (G): C 173.075 173.075 174.481 -1.406 RESID 78 (G): CA 45.105 45.105 45.955 -0.849 RESID 78 (G): H 9.371 9.371 8.745 0.626 RESID 79 (K): N 120.237 120.237 119.492 0.745 RESID 79 (K): HA 4.631 4.631 4.457 0.174 RESID 79 (K): C 175.050 175.050 175.457 -0.407 RESID 79 (K): CA 55.225 55.225 56.125 -0.900 RESID 79 (K): CB 34.062 34.062 34.697 -0.635 RESID 79 (K): H 8.799 8.799 8.328 0.471 RESID 80 (A): N 121.135 121.135 124.495 -3.360 RESID 80 (A): HA 4.864 4.864 4.712 0.152 RESID 80 (A): C 174.051 174.051 174.632 -0.581 RESID 80 (A): CA 50.871 50.871 51.645 -0.774 RESID 80 (A): CB 21.127 21.127 20.970 0.157 RESID 80 (A): H 8.126 8.126 7.952 0.174 RESID 81 (D): N 121.569 121.569 123.578 -2.009 RESID 81 (D): HA 4.868 4.868 4.785 0.083 RESID 81 (D): CA 50.969 50.969 53.439 -2.470 RESID 81 (D): CB 41.286 41.286 42.422 -1.136 RESID 81 (D): H 8.283 8.283 8.540 -0.257 RESID 82 (E): N 120.044 120.044 121.689 -1.645 RESID 82 (E): HA 4.166 4.166 4.285 -0.119 RESID 82 (E): C 177.350 177.350 178.740 -1.390 RESID 82 (E): CA 60.218 60.218 60.636 -0.418 RESID 82 (E): CB 28.625 28.625 29.747 -1.123 RESID 82 (E): H 8.891 8.891 8.887 0.004 RESID 83 (E): N 119.348 119.348 117.080 2.268 RESID 83 (E): HA 4.147 4.147 4.154 -0.007 RESID 83 (E): C 178.794 178.794 177.982 0.812 RESID 83 (E): CA 59.082 59.082 58.825 0.257 RESID 83 (E): CB 28.375 28.375 29.619 -1.244 RESID 83 (E): H 8.827 8.827 8.628 0.199 RESID 84 (T): N 119.678 119.678 112.957 6.721 RESID 84 (T): HA 4.131 4.131 4.447 -0.316 RESID 84 (T): C 176.165 176.165 176.100 0.065 RESID 84 (T): CA 66.422 66.422 63.512 2.910 RESID 84 (T): CB 65.645 65.645 70.221 -4.576 RESID 84 (T): H 8.552 8.552 7.859 0.693 RESID 85 (I): N 123.677 123.677 124.677 -1.000 RESID 85 (I): HA 3.819 3.819 3.796 0.023 RESID 85 (I): C 174.809 174.809 177.504 -2.695 RESID 85 (I): CA 65.583 65.583 66.647 -1.064 RESID 85 (I): CB 38.490 38.490 37.959 0.532 RESID 85 (I): H 8.571 8.571 8.891 -0.320 RESID 86 (R): N 119.556 119.556 118.933 0.623 RESID 86 (R): HA 4.171 4.171 4.052 0.119 RESID 86 (R): CA 59.619 59.619 59.627 -0.008 RESID 86 (R): CB 28.858 28.858 29.891 -1.033 RESID 86 (R): H 9.093 9.093 8.442 0.651 RESID 87 (A): N 121.431 121.431 122.543 -1.112 RESID 87 (A): HA 4.288 4.288 4.016 0.272 RESID 87 (A): CA 54.155 54.155 55.318 -1.163 RESID 87 (A): CB 17.072 17.072 17.923 -0.851 RESID 87 (A): H 8.206 8.206 7.779 0.427 RESID 88 (K): N 122.850 122.850 118.614 4.236 RESID 88 (K): HA 3.982 3.982 3.743 0.239 RESID 88 (K): CA 55.873 55.873 58.995 -3.122 RESID 88 (K): CB 29.823 29.823 31.795 -1.972 RESID 88 (K): H 8.145 8.145 8.025 0.120 RESID 89 (M): N 118.786 118.786 119.025 -0.239 RESID 89 (M): HA 3.810 3.810 4.146 -0.336 RESID 89 (M): CA 60.096 60.096 58.166 1.930 RESID 89 (M): CB 32.329 32.329 32.251 0.078 RESID 89 (M): H 8.468 8.468 8.247 0.221 RESID 90 (V): N 120.770 120.770 118.482 2.288 RESID 90 (V): HA 3.827 3.827 3.750 0.077 RESID 90 (V): C 178.017 178.017 178.587 -0.570 RESID 90 (V): CA 65.625 65.625 65.954 -0.329 RESID 90 (V): CB 31.739 31.739 31.007 0.732 RESID 90 (V): H 7.504 7.504 8.188 -0.684 RESID 91 (E): N 124.409 124.409 119.135 5.274 RESID 91 (E): HA 3.788 3.788 4.102 -0.314 RESID 91 (E): C 177.612 177.612 177.832 -0.220 RESID 91 (E): CA 58.414 58.414 58.924 -0.510 RESID 91 (E): CB 31.444 31.444 29.166 2.278 RESID 91 (E): H 8.486 8.486 8.429 0.057 RESID 92 (L): N 114.680 114.680 117.359 -2.679 RESID 92 (L): HA 4.390 4.390 4.578 -0.188 RESID 92 (L): C 177.928 177.928 176.644 1.284 RESID 92 (L): CA 55.634 55.634 54.103 1.531 RESID 92 (L): CB 40.341 40.341 41.494 -1.153 RESID 92 (L): H 8.823 8.823 7.751 1.072 RESID 93 (R): N 123.603 123.603 120.988 2.615 RESID 93 (R): HA 3.943 3.943 4.396 -0.453 RESID 93 (R): C 176.350 176.350 177.867 -1.517 RESID 93 (R): CA 59.581 59.581 56.949 2.632 RESID 93 (R): CB 28.903 28.903 30.067 -1.164 RESID 93 (R): H 7.690 7.690 8.064 -0.374 RESID 94 (A): N 122.480 122.480 121.464 1.016 RESID 94 (A): HA 4.261 4.261 4.063 0.198 RESID 94 (A): C 179.805 179.805 179.652 0.153 RESID 94 (A): CA 54.529 54.529 55.292 -0.763 RESID 94 (A): CB 16.936 16.936 18.017 -1.081 RESID 94 (A): H 7.269 7.269 8.205 -0.936 RESID 95 (T): N 116.936 116.936 113.424 3.512 RESID 95 (T): HA 4.045 4.045 4.027 0.018 RESID 95 (T): C 175.007 175.007 176.077 -1.070 RESID 95 (T): CA 65.569 65.569 66.529 -0.960 RESID 95 (T): CB 68.334 68.334 68.521 -0.187 RESID 95 (T): H 8.282 8.282 8.375 -0.093 RESID 96 (A): N 124.095 124.095 124.162 -0.067 RESID 96 (A): HA 3.862 3.862 4.038 -0.176 RESID 96 (A): C 178.184 178.184 179.501 -1.317 RESID 96 (A): CA 54.749 54.749 54.496 0.253 RESID 96 (A): CB 18.770 18.770 18.076 0.694 RESID 96 (A): H 8.681 8.681 7.584 1.097 RESID 97 (R): N 117.328 117.328 118.672 -1.344 RESID 97 (R): HA 3.786 3.786 4.042 -0.256 RESID 97 (R): C 176.770 176.770 178.983 -2.213 RESID 97 (R): CA 59.561 59.561 59.286 0.275 RESID 97 (R): CB 29.616 29.616 30.217 -0.601 RESID 97 (R): H 8.070 8.070 7.835 0.235 RESID 98 (E): N 118.245 118.245 119.869 -1.624 RESID 98 (E): HA 4.115 4.115 4.114 0.001 RESID 98 (E): C 178.865 178.865 178.874 -0.009 RESID 98 (E): CA 58.489 58.489 58.561 -0.072 RESID 98 (E): CB 28.512 28.512 29.127 -0.615 RESID 98 (E): H 7.855 7.855 7.809 0.046 RESID 99 (Q): N 119.735 119.735 117.753 1.982 RESID 99 (Q): HA 4.171 4.171 4.045 0.126 RESID 99 (Q): C 178.146 178.146 177.387 0.759 RESID 99 (Q): CA 58.245 58.245 58.148 0.097 RESID 99 (Q): CB 27.094 27.094 28.566 -1.472 RESID 99 (Q): H 8.312 8.312 8.250 0.062 RESID 100 (I): N 119.864 119.864 118.279 1.585 RESID 100 (I): HA 3.950 3.950 3.794 0.156 RESID 100 (I): C 178.315 178.315 178.204 0.111 RESID 100 (I): CA 61.604 61.604 63.214 -1.610 RESID 100 (I): CB 35.496 35.496 37.499 -2.003 RESID 100 (I): H 8.445 8.445 7.632 0.813 RESID 101 (I): N 120.514 120.514 119.048 1.466 RESID 101 (I): HA 4.012 4.012 3.709 0.303 RESID 101 (I): C 177.006 177.006 178.262 -1.256 RESID 101 (I): CA 62.977 62.977 62.445 0.532 RESID 101 (I): CB 36.661 36.661 36.335 0.326 RESID 101 (I): H 8.329 8.329 7.754 0.575 RESID 102 (S): N 116.172 116.172 112.962 3.210 RESID 102 (S): HA 4.562 4.562 4.222 0.340 RESID 102 (S): C 173.845 173.845 174.365 -0.520 RESID 102 (S): CA 59.502 59.502 59.315 0.187 RESID 102 (S): CB 63.012 63.012 62.774 0.238 RESID 102 (S): H 7.882 7.882 7.556 0.326 RESID 103 (E): N 122.642 122.642 119.545 3.097 RESID 103 (E): HA 4.440 4.440 4.424 0.016 RESID 103 (E): C 175.095 175.095 177.049 -1.954 RESID 103 (E): CA 55.628 55.628 56.229 -0.601 RESID 103 (E): CB 29.813 29.813 31.381 -1.568 RESID 103 (E): H 7.735 7.735 7.733 0.002 N HA C CA CB H RESID 7 (R): 4.922 0.279 2.070 0.325 -0.184 -0.058 RESID 8 (E): 0.689 0.254 0.487 0.111 -0.684 0.080 RESID 9 (R): -4.671 0.508 0.082 -1.496 0.712 -0.480 RESID 10 (A): 3.435 0.309 1.250 -0.907 0.008 -0.328 RESID 11 (H): 1.959 -0.239 -1.734 -1.232 -3.095 0.285 RESID 12 (E): 0.571 0.209 -1.194 -2.073 -0.117 -0.595 RESID 13 (A): 3.429 -0.053 -1.020 0.282 -0.678 0.020 RESID 14 (K): -0.258 0.320 -1.446 -1.651 -0.155 0.425 RESID 15 (F): 1.968 -0.223 -2.626 -0.846 -0.742 0.144 RESID 16 (A): -0.047 0.187 -1.180 -1.491 -0.450 0.234 RESID 17 (H): -0.054 0.299 ----- -1.220 -0.580 -0.222 RESID 18 (D): 3.104 0.429 ----- -2.524 0.550 0.013 RESID 19 (A): 5.090 0.417 ----- -0.698 0.728 0.026 RESID 20 (E): 0.104 0.260 ----- -0.795 -0.603 0.315 RESID 21 (L): 2.013 -0.132 ----- -0.824 -0.701 0.490 RESID 22 (N): -0.145 0.281 ----- -0.219 2.499 0.543 RESID 23 (F): -1.002 0.278 ----- -1.281 -1.265 0.050 RESID 24 (K): 2.454 0.096 0.323 -0.801 0.097 -0.116 RESID 25 (A): 3.089 -0.243 -1.501 0.042 -0.647 0.753 RESID 26 (E): 2.136 0.040 -1.578 -0.732 -0.803 0.876 RESID 27 (A): -0.847 0.409 1.180 -1.191 -1.150 0.517 RESID 28 (R): 1.511 0.393 -2.066 -3.073 -3.200 -0.453 RESID 29 (R): 5.671 -0.461 ----- 0.616 -0.722 0.783 RESID 30 (N): 0.907 0.040 -1.623 -0.352 -2.222 0.525 RESID 31 (R): 2.252 0.198 -0.867 -0.111 -0.450 0.312 RESID 32 (L): -0.715 0.247 1.372 -0.945 -0.336 0.846 RESID 33 (L): 6.622 0.075 -1.133 -0.469 0.260 1.491 RESID 34 (G): 1.034 ----- -1.629 -0.158 ----- 0.387 RESID 35 (E): 3.378 -0.105 0.610 0.342 -0.438 0.537 RESID 36 (W): 3.011 0.032 0.447 -0.071 -3.609 0.907 RESID 37 (A): 2.235 0.279 -1.559 -0.570 1.403 0.609 RESID 38 (A): -1.785 0.283 -0.535 -0.476 -0.481 0.442 RESID 39 (G): -0.133 ----- 1.084 0.259 ----- -0.126 RESID 40 (L): 4.296 0.073 0.664 0.427 -0.519 0.260 RESID 41 (L): 2.909 0.168 -1.918 -2.042 -0.057 0.174 RESID 42 (G): 5.945 ----- -0.678 0.851 ----- 0.063 RESID 43 (K): -0.552 0.276 -0.496 -0.429 0.749 -0.034 RESID 44 (T): 4.711 0.271 0.185 -1.543 0.141 0.870 RESID 45 (G): -3.175 ----- 0.374 -0.299 ----- 0.295 RESID 46 (D): 4.876 0.035 -0.335 0.359 -0.543 0.688 RESID 47 (D): -0.109 0.201 ----- -1.043 -0.449 0.385 RESID 48 (A): 0.906 -0.145 ----- -0.886 -2.162 -0.060 RESID 49 (R): 0.483 0.113 ----- -0.659 -0.804 -0.142 RESID 50 (A): 0.100 0.071 ----- -0.643 -1.130 0.013 RESID 51 (Y): -1.305 0.101 1.665 -0.216 -0.718 0.247 RESID 52 (A): 5.356 -0.360 1.727 1.756 -2.315 0.894 RESID 53 (L): -0.505 -0.261 1.191 1.317 0.433 0.406 RESID 54 (T): -3.949 -0.014 ----- -0.415 ----- 0.284 RESID 55 (V): 0.668 0.017 ----- -0.990 -2.375 -0.743 RESID 56 (V): 1.607 0.343 ----- -1.897 4.742 -0.500 RESID 57 (T): 0.350 0.195 ----- -2.188 -1.401 -0.513 RESID 58 (S): 2.012 0.373 ----- -2.651 0.739 0.744 RESID 59 (D): 1.667 0.067 ----- -2.501 -0.508 -0.155 RESID 60 (F): ----- -0.472 ----- 2.453 -4.374 ----- RESID 63 (P): ----- 0.037 ----- -0.276 -1.056 ----- RESID 64 (G): 2.594 ----- ----- 0.232 ----- 1.014 RESID 65 (D): 2.041 0.196 ----- -0.593 -0.623 -0.089 RESID 67 (D): -0.559 -0.096 ----- 0.554 -1.007 -0.245 RESID 68 (V): 2.718 0.167 ----- 0.551 -0.397 0.258 RESID 69 (F): 0.201 -0.017 ----- 0.302 -0.788 0.955 RESID 70 (R): -0.805 -0.083 0.495 -0.396 -0.247 0.339 RESID 71 (K): 3.278 0.123 -0.544 -0.119 -0.446 0.268 RESID 72 (L): -0.249 -0.172 -0.890 -0.327 -0.094 0.692 RESID 73 (A): 0.504 -0.147 1.364 -0.505 -1.526 0.951 RESID 74 (A): 1.671 0.198 1.548 -0.122 -0.986 -0.172 RESID 75 (D): 0.561 -0.149 -0.289 -0.021 -2.721 0.646 RESID 76 (L): -4.289 0.019 -0.976 -0.190 1.089 0.393 RESID 77 (E): 2.723 0.325 -0.647 0.444 -0.781 -0.021 RESID 78 (G): 5.367 ----- -1.406 -0.849 ----- 0.626 RESID 79 (K): 0.745 0.174 -0.407 -0.900 -0.635 0.471 RESID 80 (A): -3.360 0.152 -0.581 -0.774 0.157 0.174 RESID 81 (D): -2.009 0.083 ----- -2.470 -1.136 -0.257 RESID 82 (E): -1.645 -0.119 -1.390 -0.418 -1.123 0.004 RESID 83 (E): 2.268 -0.007 0.812 0.257 -1.244 0.199 RESID 84 (T): 6.721 -0.316 0.065 2.910 -4.576 0.693 RESID 85 (I): -1.000 0.023 -2.695 -1.064 0.532 -0.320 RESID 86 (R): 0.623 0.119 ----- -0.008 -1.033 0.651 RESID 87 (A): -1.112 0.272 ----- -1.163 -0.851 0.427 RESID 88 (K): 4.236 0.239 ----- -3.122 -1.972 0.120 RESID 89 (M): -0.239 -0.336 ----- 1.930 0.078 0.221 RESID 90 (V): 2.288 0.077 -0.570 -0.329 0.732 -0.684 RESID 91 (E): 5.274 -0.314 -0.220 -0.510 2.278 0.057 RESID 92 (L): -2.679 -0.188 1.284 1.531 -1.153 1.072 RESID 93 (R): 2.615 -0.453 -1.517 2.632 -1.164 -0.374 RESID 94 (A): 1.016 0.198 0.153 -0.763 -1.081 -0.936 RESID 95 (T): 3.512 0.018 -1.070 -0.960 -0.187 -0.093 RESID 96 (A): -0.067 -0.176 -1.317 0.253 0.694 1.097 RESID 97 (R): -1.344 -0.256 -2.213 0.275 -0.601 0.235 RESID 98 (E): -1.624 0.001 -0.009 -0.072 -0.615 0.046 RESID 99 (Q): 1.982 0.126 0.759 0.097 -1.472 0.062 RESID 100 (I): 1.585 0.156 0.111 -1.610 -2.003 0.813 RESID 101 (I): 1.466 0.303 -1.256 0.532 0.326 0.575 RESID 102 (S): 3.210 0.340 -0.520 0.187 0.238 0.326 RESID 103 (E): 3.097 0.016 -1.954 -0.601 -1.568 0.002 DATA CS_STAT_INFO N RMS: 2.776 ppm Count: 93 Average Difference: -1.328 +/- 2.451 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 89 Average Difference: -0.070 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 1.226 ppm Count: 64 Average Difference: 0.379 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 1.189 ppm Count: 95 Average Difference: 0.429 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 1.458 ppm Count: 88 Average Difference: 0.626 +/- 1.324 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 93 Average Difference: -0.256 +/- 0.470 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 118.936 3.612 RESID 4 (F): HA 4.683 4.683 4.205 0.478 RESID 4 (F): CA 57.607 57.607 58.618 -1.011 RESID 4 (F): CB 38.895 38.895 38.361 0.534 RESID 4 (F): H 8.328 8.328 7.965 0.363 RESID 7 (R): N 121.962 121.962 116.939 5.023 RESID 7 (R): HA 4.256 4.256 4.508 -0.252 RESID 7 (R): C 176.683 176.683 174.589 2.094 RESID 7 (R): CA 57.087 57.087 55.136 1.952 RESID 7 (R): CB 29.362 29.362 32.603 -3.241 RESID 7 (R): H 8.321 8.321 7.612 0.709 RESID 8 (E): N 121.095 121.095 119.517 1.578 RESID 8 (E): HA 4.251 4.251 4.085 0.166 RESID 8 (E): C 176.964 176.964 175.328 1.636 RESID 8 (E): CA 56.933 56.933 56.923 0.010 RESID 8 (E): CB 28.855 28.855 29.395 -0.540 RESID 8 (E): H 8.388 8.388 8.783 -0.395 RESID 9 (R): N 121.310 121.310 119.064 2.246 RESID 9 (R): HA 4.340 4.340 3.908 0.432 RESID 9 (R): C 176.563 176.563 174.731 1.832 RESID 9 (R): CA 56.413 56.413 57.560 -1.147 RESID 9 (R): CB 29.669 29.669 28.776 0.893 RESID 9 (R): H 8.268 8.268 8.589 -0.321 RESID 10 (A): N 124.224 124.224 116.640 7.584 RESID 10 (A): HA 4.318 4.318 4.132 0.186 RESID 10 (A): C 178.129 178.129 175.638 2.491 RESID 10 (A): CA 52.947 52.947 52.763 0.184 RESID 10 (A): CB 17.756 17.756 20.427 -2.671 RESID 10 (A): H 8.222 8.222 8.033 0.189 RESID 11 (H): N 118.081 118.081 115.414 2.667 RESID 11 (H): HA 4.699 4.699 5.025 -0.326 RESID 11 (H): C 175.013 175.013 177.765 -2.752 RESID 11 (H): CA 56.255 56.255 57.974 -1.719 RESID 11 (H): CB 28.767 28.767 31.999 -3.232 RESID 11 (H): H 8.486 8.486 8.163 0.323 RESID 12 (E): N 121.492 121.492 120.748 0.744 RESID 12 (E): HA 4.278 4.278 4.025 0.253 RESID 12 (E): C 176.808 176.808 178.287 -1.479 RESID 12 (E): CA 57.621 57.621 60.321 -2.700 RESID 12 (E): CB 28.853 28.853 29.327 -0.474 RESID 12 (E): H 8.370 8.370 8.963 -0.593 RESID 13 (A): N 123.583 123.583 120.801 2.782 RESID 13 (A): HA 4.304 4.304 4.151 0.153 RESID 13 (A): C 178.197 178.197 179.561 -1.364 RESID 13 (A): CA 54.051 54.051 54.720 -0.669 RESID 13 (A): CB 17.788 17.788 18.327 -0.539 RESID 13 (A): H 8.426 8.426 8.479 -0.053 RESID 14 (K): N 119.772 119.772 119.620 0.152 RESID 14 (K): HA 4.218 4.218 3.997 0.221 RESID 14 (K): C 176.757 176.757 179.248 -2.491 RESID 14 (K): CA 57.110 57.110 59.136 -2.026 RESID 14 (K): CB 31.743 31.743 32.060 -0.317 RESID 14 (K): H 8.073 8.073 7.453 0.620 RESID 15 (F): N 118.073 118.073 118.332 -0.259 RESID 15 (F): HA 4.444 4.444 4.387 0.057 RESID 15 (F): C 175.635 175.635 178.295 -2.660 RESID 15 (F): CA 59.001 59.001 61.432 -2.431 RESID 15 (F): CB 38.491 38.491 38.777 -0.286 RESID 15 (F): H 7.926 7.926 8.520 -0.594 RESID 16 (A): N 122.453 122.453 120.798 1.655 RESID 16 (A): HA 4.306 4.306 4.047 0.259 RESID 16 (A): C 177.641 177.641 178.505 -0.864 RESID 16 (A): CA 53.052 53.052 54.479 -1.427 RESID 16 (A): CB 18.021 18.021 18.280 -0.259 RESID 16 (A): H 8.137 8.137 8.026 0.111 RESID 17 (H): N 115.587 115.587 115.736 -0.149 RESID 17 (H): HA 4.825 4.825 4.568 0.257 RESID 17 (H): CA 55.095 55.095 56.915 -1.820 RESID 17 (H): CB 28.958 28.958 29.783 -0.825 RESID 17 (H): H 8.051 8.051 7.759 0.292 RESID 18 (D): N 121.432 121.432 118.534 2.898 RESID 18 (D): HA 4.790 4.790 4.314 0.476 RESID 18 (D): CA 53.582 53.582 55.992 -2.410 RESID 18 (D): CB 40.787 40.787 39.907 0.880 RESID 18 (D): H 7.913 7.913 7.799 0.114 RESID 19 (A): N 126.983 126.983 123.112 3.871 RESID 19 (A): HA 4.296 4.296 3.814 0.482 RESID 19 (A): CA 54.047 54.047 54.688 -0.640 RESID 19 (A): CB 17.859 17.859 17.365 0.494 RESID 19 (A): H 8.599 8.599 8.573 0.026 RESID 20 (E): N 119.997 119.997 120.298 -0.301 RESID 20 (E): HA 4.329 4.329 4.129 0.200 RESID 20 (E): CA 58.378 58.378 59.196 -0.818 RESID 20 (E): CB 28.877 28.877 29.370 -0.493 RESID 20 (E): H 8.377 8.377 7.901 0.476 RESID 21 (L): N 122.484 122.484 121.209 1.275 RESID 21 (L): HA 4.163 4.163 4.293 -0.130 RESID 21 (L): CA 57.125 57.125 58.858 -1.733 RESID 21 (L): CB 41.030 41.030 41.869 -0.839 RESID 21 (L): H 8.117 8.117 7.618 0.499 RESID 22 (N): N 117.879 117.879 117.055 0.824 RESID 22 (N): HA 4.692 4.692 4.444 0.248 RESID 22 (N): CA 56.338 56.338 56.764 -0.426 RESID 22 (N): CB 40.138 40.138 37.923 2.215 RESID 22 (N): H 8.507 8.507 8.458 0.049 RESID 23 (F): N 121.096 121.096 121.730 -0.634 RESID 23 (F): HA 4.463 4.463 4.301 0.162 RESID 23 (F): CA 60.239 60.239 61.507 -1.268 RESID 23 (F): CB 38.032 38.032 39.593 -1.561 RESID 23 (F): H 8.465 8.465 8.060 0.405 RESID 24 (K): N 120.580 120.580 118.987 1.593 RESID 24 (K): HA 4.171 4.171 4.049 0.122 RESID 24 (K): C 179.309 179.309 178.666 0.643 RESID 24 (K): CA 59.041 59.041 59.421 -0.380 RESID 24 (K): CB 32.387 32.387 32.593 -0.206 RESID 24 (K): H 8.427 8.427 8.621 -0.194 RESID 25 (A): N 123.682 123.682 121.683 1.999 RESID 25 (A): HA 4.121 4.121 4.074 0.047 RESID 25 (A): C 178.243 178.243 179.405 -1.162 RESID 25 (A): CA 54.465 54.465 55.178 -0.713 RESID 25 (A): CB 17.699 17.699 18.381 -0.682 RESID 25 (A): H 8.768 8.768 8.693 0.075 RESID 26 (E): N 122.051 122.051 119.088 2.963 RESID 26 (E): HA 4.021 4.021 3.985 0.036 RESID 26 (E): C 177.265 177.265 178.190 -0.925 RESID 26 (E): CA 58.461 58.461 59.251 -0.790 RESID 26 (E): CB 28.762 28.762 28.554 0.208 RESID 26 (E): H 8.532 8.532 8.047 0.485 RESID 27 (A): N 122.124 122.124 122.684 -0.560 RESID 27 (A): HA 4.325 4.325 4.062 0.263 RESID 27 (A): C 180.552 180.552 180.183 0.369 RESID 27 (A): CA 54.169 54.169 54.374 -0.205 RESID 27 (A): CB 17.109 17.109 18.338 -1.229 RESID 27 (A): H 8.048 8.048 7.397 0.651 RESID 28 (R): N 120.501 120.501 119.360 1.141 RESID 28 (R): HA 4.412 4.412 4.093 0.319 RESID 28 (R): C 176.309 176.309 178.910 -2.601 RESID 28 (R): CA 55.969 55.969 58.539 -2.570 RESID 28 (R): CB 26.915 26.915 29.999 -3.084 RESID 28 (R): H 8.046 8.046 8.374 -0.328 RESID 29 (R): N 122.842 122.842 117.637 5.205 RESID 29 (R): HA 3.698 3.698 4.173 -0.475 RESID 29 (R): CA 59.416 59.416 59.204 0.212 RESID 29 (R): CB 28.148 28.148 29.815 -1.667 RESID 29 (R): H 8.908 8.908 8.424 0.484 RESID 30 (N): N 120.150 120.150 119.122 1.028 RESID 30 (N): HA 4.634 4.634 4.572 0.062 RESID 30 (N): C 175.888 175.888 177.597 -1.709 RESID 30 (N): CA 55.407 55.407 55.616 -0.209 RESID 30 (N): CB 35.935 35.935 38.090 -2.155 RESID 30 (N): H 8.402 8.402 7.788 0.614 RESID 31 (R): N 123.400 123.400 120.359 3.041 RESID 31 (R): HA 4.282 4.282 4.201 0.081 RESID 31 (R): C 177.804 177.804 178.201 -0.397 RESID 31 (R): CA 58.950 58.950 59.294 -0.344 RESID 31 (R): CB 29.121 29.121 29.418 -0.297 RESID 31 (R): H 7.996 7.996 7.398 0.598 RESID 32 (L): N 119.872 119.872 119.534 0.338 RESID 32 (L): HA 4.291 4.291 4.397 -0.106 RESID 32 (L): C 180.602 180.602 179.684 0.918 RESID 32 (L): CA 57.246 57.246 57.178 0.068 RESID 32 (L): CB 41.170 41.170 41.452 -0.282 RESID 32 (L): H 8.742 8.742 7.868 0.874 RESID 33 (L): N 124.468 124.468 119.535 4.933 RESID 33 (L): HA 4.301 4.301 4.236 0.065 RESID 33 (L): C 177.992 177.992 178.988 -0.996 RESID 33 (L): CA 57.015 57.015 57.741 -0.726 RESID 33 (L): CB 42.239 42.239 41.510 0.729 RESID 33 (L): H 9.249 9.249 7.515 1.734 RESID 34 (G): N 109.045 109.045 106.961 2.084 RESID 34 (G): C 174.530 174.530 175.855 -1.325 RESID 34 (G): CA 47.447 47.447 47.727 -0.280 RESID 34 (G): H 8.873 8.873 8.046 0.827 RESID 35 (E): N 123.414 123.414 122.585 0.829 RESID 35 (E): HA 4.177 4.177 4.150 0.027 RESID 35 (E): C 178.866 178.866 178.664 0.202 RESID 35 (E): CA 59.031 59.031 58.086 0.945 RESID 35 (E): CB 28.963 28.963 29.187 -0.224 RESID 35 (E): H 8.920 8.920 8.188 0.732 RESID 36 (W): N 124.774 124.774 123.051 1.723 RESID 36 (W): HA 4.583 4.583 4.213 0.370 RESID 36 (W): C 177.618 177.618 177.703 -0.085 RESID 36 (W): CA 59.618 59.618 60.925 -1.307 RESID 36 (W): CB 26.594 26.594 29.362 -2.768 RESID 36 (W): H 8.510 8.510 7.755 0.755 RESID 37 (A): N 123.777 123.777 120.356 3.421 RESID 37 (A): HA 3.377 3.377 3.118 0.259 RESID 37 (A): C 177.427 177.427 179.017 -1.590 RESID 37 (A): CA 53.849 53.849 54.431 -0.582 RESID 37 (A): CB 19.046 19.046 17.655 1.391 RESID 37 (A): H 9.122 9.122 8.133 0.989 RESID 38 (A): N 119.259 119.259 120.419 -1.160 RESID 38 (A): HA 3.494 3.494 3.110 0.384 RESID 38 (A): C 178.670 178.670 179.110 -0.440 RESID 38 (A): CA 54.443 54.443 55.066 -0.623 RESID 38 (A): CB 17.689 17.689 18.000 -0.311 RESID 38 (A): H 8.772 8.772 8.259 0.513 RESID 39 (G): N 104.027 104.027 105.497 -1.470 RESID 39 (G): C 177.232 177.232 176.176 1.056 RESID 39 (G): CA 46.422 46.422 46.636 -0.214 RESID 39 (G): H 7.733 7.733 7.668 0.065 RESID 40 (L): N 125.448 125.448 122.047 3.401 RESID 40 (L): HA 4.085 4.085 3.825 0.260 RESID 40 (L): C 178.203 178.203 178.549 -0.346 RESID 40 (L): CA 56.718 56.718 57.119 -0.401 RESID 40 (L): CB 41.339 41.339 41.454 -0.115 RESID 40 (L): H 7.492 7.492 7.224 0.268 RESID 41 (L): N 117.234 117.234 117.165 0.069 RESID 41 (L): HA 4.107 4.107 3.932 0.175 RESID 41 (L): C 176.119 176.119 177.899 -1.780 RESID 41 (L): CA 53.882 53.882 56.556 -2.674 RESID 41 (L): CB 41.653 41.653 41.244 0.409 RESID 41 (L): H 7.676 7.676 8.096 -0.420 RESID 42 (G): N 109.595 109.595 104.099 5.496 RESID 42 (G): C 173.775 173.775 174.635 -0.860 RESID 42 (G): CA 45.248 45.248 44.830 0.418 RESID 42 (G): H 7.869 7.869 7.538 0.331 RESID 43 (K): N 119.965 119.965 120.938 -0.973 RESID 43 (K): HA 4.712 4.712 4.596 0.116 RESID 43 (K): C 175.246 175.246 175.910 -0.664 RESID 43 (K): CA 54.770 54.770 55.233 -0.463 RESID 43 (K): CB 33.771 33.771 33.052 0.719 RESID 43 (K): H 8.079 8.079 8.305 -0.226 RESID 44 (T): N 114.199 114.199 110.839 3.360 RESID 44 (T): HA 4.749 4.749 4.492 0.257 RESID 44 (T): C 174.392 174.392 174.884 -0.492 RESID 44 (T): CA 58.992 58.992 60.899 -1.907 RESID 44 (T): CB 71.762 71.762 71.967 -0.205 RESID 44 (T): H 8.934 8.934 8.098 0.836 RESID 45 (G): N 109.657 109.657 112.876 -3.219 RESID 45 (G): C 175.330 175.330 173.566 1.764 RESID 45 (G): CA 46.145 46.145 47.144 -0.999 RESID 45 (G): H 8.862 8.862 8.761 0.101 RESID 46 (D): N 128.403 128.403 122.679 5.724 RESID 46 (D): HA 4.533 4.533 4.956 -0.423 RESID 46 (D): C 177.343 177.343 177.329 0.014 RESID 46 (D): CA 56.485 56.485 54.379 2.106 RESID 46 (D): CB 39.878 39.878 42.621 -2.743 RESID 46 (D): H 9.283 9.283 8.072 1.211 RESID 47 (D): N 121.367 121.367 121.662 -0.295 RESID 47 (D): HA 4.636 4.636 4.515 0.121 RESID 47 (D): CA 56.140 56.140 57.503 -1.363 RESID 47 (D): CB 39.976 39.976 40.826 -0.850 RESID 47 (D): H 8.488 8.488 8.082 0.406 RESID 48 (A): N 123.210 123.210 120.688 2.522 RESID 48 (A): HA 3.917 3.917 4.065 -0.148 RESID 48 (A): CA 54.047 54.047 54.856 -0.809 RESID 48 (A): CB 16.642 16.642 18.712 -2.070 RESID 48 (A): H 7.235 7.235 7.981 -0.746 RESID 49 (R): N 120.088 120.088 119.273 0.815 RESID 49 (R): HA 4.108 4.108 4.144 -0.036 RESID 49 (R): CA 58.700 58.700 58.718 -0.018 RESID 49 (R): CB 29.565 29.565 30.399 -0.834 RESID 49 (R): H 7.777 7.777 7.607 0.170 RESID 50 (A): N 120.988 120.988 122.348 -1.360 RESID 50 (A): HA 4.191 4.191 4.066 0.125 RESID 50 (A): CA 54.083 54.083 54.980 -0.897 RESID 50 (A): CB 17.279 17.279 18.134 -0.855 RESID 50 (A): H 8.350 8.350 8.042 0.308 RESID 51 (Y): N 119.264 119.264 120.143 -0.879 RESID 51 (Y): HA 4.201 4.201 4.111 0.090 RESID 51 (Y): C 178.335 178.335 177.591 0.744 RESID 51 (Y): CA 61.087 61.087 61.188 -0.101 RESID 51 (Y): CB 37.840 37.840 38.441 -0.601 RESID 51 (Y): H 8.054 8.054 8.504 -0.450 RESID 52 (A): N 124.002 124.002 119.338 4.664 RESID 52 (A): HA 3.867 3.867 4.229 -0.362 RESID 52 (A): C 178.352 178.352 177.090 1.262 RESID 52 (A): CA 55.070 55.070 53.674 1.396 RESID 52 (A): CB 16.835 16.835 18.887 -2.052 RESID 52 (A): H 8.611 8.611 7.783 0.828 RESID 53 (L): N 116.323 116.323 114.378 1.945 RESID 53 (L): HA 4.284 4.284 4.553 -0.269 RESID 53 (L): C 177.452 177.452 177.310 0.142 RESID 53 (L): CA 55.862 55.862 54.941 0.921 RESID 53 (L): CB 41.275 41.275 42.115 -0.840 RESID 53 (L): H 7.591 7.591 7.526 0.065 RESID 54 (T): N 110.782 110.782 114.048 -3.266 RESID 54 (T): HA 4.392 4.392 4.307 0.085 RESID 54 (T): CA 62.390 62.390 64.449 -2.059 RESID 54 (T): H 7.947 7.947 7.908 0.039 RESID 55 (V): N 123.763 123.763 118.793 4.970 RESID 55 (V): HA 3.882 3.882 4.126 -0.244 RESID 55 (V): CA 62.744 62.744 63.111 -0.367 RESID 55 (V): CB 29.871 29.871 31.783 -1.912 RESID 55 (V): H 7.171 7.171 7.976 -0.805 RESID 56 (V): N 118.917 118.917 118.940 -0.023 RESID 56 (V): HA 4.390 4.390 4.302 0.088 RESID 56 (V): CA 60.780 60.780 61.485 -0.705 RESID 56 (V): CB 33.490 33.490 30.491 2.999 RESID 56 (V): H 7.409 7.409 7.448 -0.039 RESID 57 (T): N 115.599 115.599 117.696 -2.097 RESID 57 (T): HA 4.532 4.532 4.410 0.122 RESID 57 (T): CA 60.614 60.614 62.605 -1.991 RESID 57 (T): CB 68.892 68.892 70.159 -1.267 RESID 57 (T): H 7.916 7.916 8.312 -0.396 RESID 58 (S): N 120.007 120.007 119.403 0.604 RESID 58 (S): HA 4.547 4.547 4.427 0.120 RESID 58 (S): CA 57.770 57.770 58.989 -1.219 RESID 58 (S): CB 63.162 63.162 63.704 -0.542 RESID 58 (S): H 8.580 8.580 8.335 0.245 RESID 59 (D): N 122.731 122.731 127.453 -4.722 RESID 59 (D): HA 4.690 4.690 4.536 0.154 RESID 59 (D): CA 53.456 53.456 56.054 -2.598 RESID 59 (D): CB 40.748 40.748 41.205 -0.457 RESID 59 (D): H 8.399 8.399 8.998 -0.599 RESID 60 (F): HA 4.168 4.168 4.643 -0.475 RESID 60 (F): CA 60.054 60.054 59.083 0.971 RESID 60 (F): CB 35.813 35.813 39.976 -4.163 RESID 63 (P): HA 4.596 4.596 4.370 0.226 RESID 63 (P): CA 62.948 62.948 63.168 -0.220 RESID 63 (P): CB 31.527 31.527 31.141 0.386 RESID 64 (G): N 110.688 110.688 108.004 2.684 RESID 64 (G): CA 44.670 44.670 45.227 -0.557 RESID 64 (G): H 8.725 8.725 7.626 1.099 RESID 65 (D): N 122.028 122.028 118.869 3.159 RESID 65 (D): HA 4.663 4.663 4.277 0.386 RESID 65 (D): CA 55.765 55.765 56.345 -0.580 RESID 65 (D): CB 40.462 40.462 40.891 -0.429 RESID 65 (D): H 8.649 8.649 8.762 -0.113 RESID 67 (D): N 120.095 120.095 121.279 -1.184 RESID 67 (D): HA 4.581 4.581 4.659 -0.078 RESID 67 (D): CA 56.553 56.553 55.658 0.895 RESID 67 (D): CB 39.871 39.871 40.901 -1.030 RESID 67 (D): H 8.181 8.181 7.978 0.203 RESID 68 (V): N 123.206 123.206 121.087 2.119 RESID 68 (V): HA 3.817 3.817 3.708 0.109 RESID 68 (V): CA 65.715 65.715 66.216 -0.501 RESID 68 (V): CB 31.425 31.425 31.617 -0.192 RESID 68 (V): H 8.014 8.014 7.764 0.250 RESID 69 (F): N 120.318 120.318 119.607 0.711 RESID 69 (F): HA 4.122 4.122 4.182 -0.060 RESID 69 (F): CA 61.742 61.742 61.613 0.129 RESID 69 (F): CB 38.241 38.241 38.882 -0.641 RESID 69 (F): H 8.501 8.501 7.628 0.873 RESID 70 (R): N 117.820 117.820 119.187 -1.367 RESID 70 (R): HA 3.712 3.712 3.665 0.047 RESID 70 (R): C 178.813 178.813 178.255 0.558 RESID 70 (R): CA 58.846 58.846 59.364 -0.518 RESID 70 (R): CB 29.782 29.782 29.535 0.247 RESID 70 (R): H 8.598 8.598 8.463 0.135 RESID 71 (K): N 121.726 121.726 120.042 1.684 RESID 71 (K): HA 4.223 4.223 4.104 0.119 RESID 71 (K): C 177.020 177.020 179.227 -2.207 RESID 71 (K): CA 58.490 58.490 59.437 -0.947 RESID 71 (K): CB 31.886 31.886 32.263 -0.377 RESID 71 (K): H 7.658 7.658 8.000 -0.342 RESID 72 (L): N 119.355 119.355 120.239 -0.884 RESID 72 (L): HA 4.025 4.025 3.945 0.080 RESID 72 (L): C 177.378 177.378 178.761 -1.383 RESID 72 (L): CA 56.986 56.986 58.355 -1.369 RESID 72 (L): CB 41.846 41.846 41.916 -0.070 RESID 72 (L): H 8.173 8.173 8.254 -0.081 RESID 73 (A): N 121.169 121.169 121.863 -0.694 RESID 73 (A): HA 3.732 3.732 3.796 -0.064 RESID 73 (A): C 179.644 179.644 179.066 0.578 RESID 73 (A): CA 53.824 53.824 54.623 -0.799 RESID 73 (A): CB 16.536 16.536 18.126 -1.590 RESID 73 (A): H 9.151 9.151 8.186 0.965 RESID 74 (A): N 119.383 119.383 118.789 0.594 RESID 74 (A): HA 4.363 4.363 4.012 0.351 RESID 74 (A): C 179.752 179.752 179.748 0.004 RESID 74 (A): CA 53.524 53.524 54.372 -0.848 RESID 74 (A): CB 17.644 17.644 18.524 -0.880 RESID 74 (A): H 7.379 7.379 8.020 -0.641 RESID 75 (D): N 120.226 120.226 119.236 0.990 RESID 75 (D): HA 4.495 4.495 4.611 -0.116 RESID 75 (D): C 177.704 177.704 177.622 0.082 RESID 75 (D): CA 55.987 55.987 56.737 -0.750 RESID 75 (D): CB 38.944 38.944 41.661 -2.717 RESID 75 (D): H 8.474 8.474 7.617 0.857 RESID 76 (L): N 115.468 115.468 117.805 -2.337 RESID 76 (L): HA 4.392 4.392 4.403 -0.011 RESID 76 (L): C 174.790 174.790 176.392 -1.602 RESID 76 (L): CA 52.624 52.624 53.090 -0.466 RESID 76 (L): CB 40.199 40.199 40.567 -0.368 RESID 76 (L): H 8.599 8.599 7.833 0.766 RESID 77 (E): N 124.833 124.833 121.171 3.662 RESID 77 (E): HA 4.340 4.340 4.040 0.300 RESID 77 (E): C 176.953 176.953 177.161 -0.208 RESID 77 (E): CA 58.311 58.311 57.770 0.541 RESID 77 (E): CB 28.615 28.615 28.605 0.010 RESID 77 (E): H 7.115 7.115 7.957 -0.842 RESID 78 (G): N 118.193 118.193 114.045 4.148 RESID 78 (G): C 173.075 173.075 174.716 -1.641 RESID 78 (G): CA 45.105 45.105 45.023 0.082 RESID 78 (G): H 9.371 9.371 8.432 0.939 RESID 79 (K): N 120.237 120.237 118.907 1.330 RESID 79 (K): HA 4.631 4.631 4.446 0.185 RESID 79 (K): C 175.050 175.050 175.268 -0.218 RESID 79 (K): CA 55.225 55.225 56.086 -0.861 RESID 79 (K): CB 34.062 34.062 35.506 -1.444 RESID 79 (K): H 8.799 8.799 8.397 0.402 RESID 80 (A): N 121.135 121.135 122.614 -1.479 RESID 80 (A): HA 4.864 4.864 4.674 0.190 RESID 80 (A): C 174.051 174.051 175.680 -1.629 RESID 80 (A): CA 50.871 50.871 51.710 -0.839 RESID 80 (A): CB 21.127 21.127 20.844 0.283 RESID 80 (A): H 8.126 8.126 7.849 0.277 RESID 81 (D): N 121.569 121.569 123.612 -2.043 RESID 81 (D): HA 4.868 4.868 4.914 -0.046 RESID 81 (D): CA 50.969 50.969 53.356 -2.387 RESID 81 (D): CB 41.286 41.286 43.053 -1.767 RESID 81 (D): H 8.283 8.283 8.119 0.164 RESID 82 (E): N 120.044 120.044 121.014 -0.970 RESID 82 (E): HA 4.166 4.166 4.308 -0.142 RESID 82 (E): C 177.350 177.350 178.636 -1.286 RESID 82 (E): CA 60.218 60.218 60.208 0.010 RESID 82 (E): CB 28.625 28.625 29.817 -1.192 RESID 82 (E): H 8.891 8.891 8.869 0.022 RESID 83 (E): N 119.348 119.348 117.707 1.641 RESID 83 (E): HA 4.147 4.147 4.140 0.007 RESID 83 (E): C 178.794 178.794 177.636 1.158 RESID 83 (E): CA 59.082 59.082 58.685 0.397 RESID 83 (E): CB 28.375 28.375 29.577 -1.202 RESID 83 (E): H 8.827 8.827 8.727 0.100 RESID 84 (T): N 119.678 119.678 112.098 7.580 RESID 84 (T): HA 4.131 4.131 4.439 -0.308 RESID 84 (T): C 176.165 176.165 175.954 0.211 RESID 84 (T): CA 66.422 66.422 63.424 2.998 RESID 84 (T): CB 65.645 65.645 70.153 -4.508 RESID 84 (T): H 8.552 8.552 7.782 0.770 RESID 85 (I): N 123.677 123.677 124.071 -0.394 RESID 85 (I): HA 3.819 3.819 3.758 0.061 RESID 85 (I): C 174.809 174.809 177.233 -2.424 RESID 85 (I): CA 65.583 65.583 66.809 -1.226 RESID 85 (I): CB 38.490 38.490 38.122 0.368 RESID 85 (I): H 8.571 8.571 8.990 -0.419 RESID 86 (R): N 119.556 119.556 118.958 0.598 RESID 86 (R): HA 4.171 4.171 4.047 0.124 RESID 86 (R): CA 59.619 59.619 59.639 -0.020 RESID 86 (R): CB 28.858 28.858 29.872 -1.014 RESID 86 (R): H 9.093 9.093 7.854 1.239 RESID 87 (A): N 121.431 121.431 122.588 -1.157 RESID 87 (A): HA 4.288 4.288 3.900 0.388 RESID 87 (A): CA 54.155 54.155 55.393 -1.238 RESID 87 (A): CB 17.072 17.072 18.142 -1.070 RESID 87 (A): H 8.206 8.206 7.990 0.216 RESID 88 (K): N 122.850 122.850 118.048 4.802 RESID 88 (K): HA 3.982 3.982 3.761 0.221 RESID 88 (K): CA 55.873 55.873 58.724 -2.851 RESID 88 (K): CB 29.823 29.823 31.445 -1.622 RESID 88 (K): H 8.145 8.145 7.959 0.186 RESID 89 (M): N 118.786 118.786 120.039 -1.253 RESID 89 (M): HA 3.810 3.810 4.077 -0.267 RESID 89 (M): CA 60.096 60.096 57.780 2.316 RESID 89 (M): CB 32.329 32.329 32.200 0.129 RESID 89 (M): H 8.468 8.468 7.897 0.571 RESID 90 (V): N 120.770 120.770 119.740 1.030 RESID 90 (V): HA 3.827 3.827 3.406 0.421 RESID 90 (V): C 178.017 178.017 178.018 -0.001 RESID 90 (V): CA 65.625 65.625 66.886 -1.262 RESID 90 (V): CB 31.739 31.739 31.528 0.211 RESID 90 (V): H 7.504 7.504 8.426 -0.922 RESID 91 (E): N 124.409 124.409 119.252 5.157 RESID 91 (E): HA 3.788 3.788 3.988 -0.200 RESID 91 (E): C 177.612 177.612 178.667 -1.055 RESID 91 (E): CA 58.414 58.414 59.747 -1.333 RESID 91 (E): CB 31.444 31.444 29.569 1.875 RESID 91 (E): H 8.486 8.486 8.418 0.068 RESID 92 (L): N 114.680 114.680 117.600 -2.920 RESID 92 (L): HA 4.390 4.390 4.265 0.125 RESID 92 (L): C 177.928 177.928 179.232 -1.304 RESID 92 (L): CA 55.634 55.634 56.534 -0.900 RESID 92 (L): CB 40.341 40.341 41.887 -1.546 RESID 92 (L): H 8.823 8.823 7.494 1.329 RESID 93 (R): N 123.603 123.603 120.497 3.106 RESID 93 (R): HA 3.943 3.943 4.082 -0.139 RESID 93 (R): C 176.350 176.350 178.618 -2.268 RESID 93 (R): CA 59.581 59.581 58.554 1.027 RESID 93 (R): CB 28.903 28.903 29.213 -0.310 RESID 93 (R): H 7.690 7.690 7.607 0.083 RESID 94 (A): N 122.480 122.480 121.635 0.845 RESID 94 (A): HA 4.261 4.261 4.153 0.108 RESID 94 (A): C 179.805 179.805 179.777 0.028 RESID 94 (A): CA 54.529 54.529 55.315 -0.786 RESID 94 (A): CB 16.936 16.936 18.205 -1.269 RESID 94 (A): H 7.269 7.269 8.445 -1.176 RESID 95 (T): N 116.936 116.936 114.995 1.941 RESID 95 (T): HA 4.045 4.045 4.007 0.038 RESID 95 (T): C 175.007 175.007 176.393 -1.386 RESID 95 (T): CA 65.569 65.569 66.683 -1.114 RESID 95 (T): CB 68.334 68.334 68.657 -0.323 RESID 95 (T): H 8.282 8.282 8.020 0.262 RESID 96 (A): N 124.095 124.095 123.142 0.953 RESID 96 (A): HA 3.862 3.862 4.062 -0.200 RESID 96 (A): C 178.184 178.184 179.159 -0.975 RESID 96 (A): CA 54.749 54.749 55.345 -0.596 RESID 96 (A): CB 18.770 18.770 18.488 0.282 RESID 96 (A): H 8.681 8.681 8.161 0.520 RESID 97 (R): N 117.328 117.328 116.537 0.791 RESID 97 (R): HA 3.786 3.786 4.031 -0.245 RESID 97 (R): C 176.770 176.770 178.303 -1.533 RESID 97 (R): CA 59.561 59.561 59.714 -0.153 RESID 97 (R): CB 29.616 29.616 29.802 -0.186 RESID 97 (R): H 8.070 8.070 8.204 -0.134 RESID 98 (E): N 118.245 118.245 117.553 0.692 RESID 98 (E): HA 4.115 4.115 4.141 -0.026 RESID 98 (E): C 178.865 178.865 178.237 0.628 RESID 98 (E): CA 58.489 58.489 58.625 -0.136 RESID 98 (E): CB 28.512 28.512 29.689 -1.177 RESID 98 (E): H 7.855 7.855 7.845 0.010 RESID 99 (Q): N 119.735 119.735 117.499 2.236 RESID 99 (Q): HA 4.171 4.171 4.236 -0.065 RESID 99 (Q): C 178.146 178.146 178.564 -0.418 RESID 99 (Q): CA 58.245 58.245 57.977 0.268 RESID 99 (Q): CB 27.094 27.094 29.478 -2.384 RESID 99 (Q): H 8.312 8.312 7.950 0.362 RESID 100 (I): N 119.864 119.864 122.155 -2.291 RESID 100 (I): HA 3.950 3.950 3.669 0.281 RESID 100 (I): C 178.315 178.315 178.278 0.037 RESID 100 (I): CA 61.604 61.604 64.148 -2.544 RESID 100 (I): CB 35.496 35.496 36.912 -1.416 RESID 100 (I): H 8.445 8.445 8.119 0.326 RESID 101 (I): N 120.514 120.514 116.948 3.566 RESID 101 (I): HA 4.012 4.012 3.645 0.367 RESID 101 (I): C 177.006 177.006 177.694 -0.688 RESID 101 (I): CA 62.977 62.977 64.375 -1.398 RESID 101 (I): CB 36.661 36.661 37.449 -0.788 RESID 101 (I): H 8.329 8.329 8.331 -0.002 RESID 102 (S): N 116.172 116.172 114.319 1.853 RESID 102 (S): HA 4.562 4.562 4.323 0.239 RESID 102 (S): C 173.845 173.845 175.365 -1.520 RESID 102 (S): CA 59.502 59.502 60.757 -1.255 RESID 102 (S): CB 63.012 63.012 63.201 -0.189 RESID 102 (S): H 7.882 7.882 7.767 0.115 RESID 103 (E): N 122.642 122.642 119.180 3.462 RESID 103 (E): HA 4.440 4.440 4.344 0.096 RESID 103 (E): C 175.095 175.095 177.118 -2.023 RESID 103 (E): CA 55.628 55.628 55.964 -0.336 RESID 103 (E): CB 29.813 29.813 30.565 -0.752 RESID 103 (E): H 7.735 7.735 7.829 -0.094 N HA C CA CB H RESID 7 (R): 5.023 -0.252 2.094 1.952 -3.241 0.709 RESID 8 (E): 1.578 0.166 1.636 0.010 -0.540 -0.395 RESID 9 (R): 2.246 0.432 1.832 -1.147 0.893 -0.321 RESID 10 (A): 7.584 0.186 2.491 0.184 -2.671 0.189 RESID 11 (H): 2.667 -0.326 -2.752 -1.719 -3.232 0.323 RESID 12 (E): 0.744 0.253 -1.479 -2.700 -0.474 -0.593 RESID 13 (A): 2.782 0.153 -1.364 -0.669 -0.539 -0.053 RESID 14 (K): 0.152 0.221 -2.491 -2.026 -0.317 0.620 RESID 15 (F): -0.259 0.057 -2.660 -2.431 -0.286 -0.594 RESID 16 (A): 1.655 0.259 -0.864 -1.427 -0.259 0.111 RESID 17 (H): -0.149 0.257 ----- -1.820 -0.825 0.292 RESID 18 (D): 2.898 0.476 ----- -2.410 0.880 0.114 RESID 19 (A): 3.871 0.482 ----- -0.640 0.494 0.026 RESID 20 (E): -0.301 0.200 ----- -0.818 -0.493 0.476 RESID 21 (L): 1.275 -0.130 ----- -1.733 -0.839 0.499 RESID 22 (N): 0.824 0.248 ----- -0.426 2.215 0.049 RESID 23 (F): -0.634 0.162 ----- -1.268 -1.561 0.405 RESID 24 (K): 1.593 0.122 0.643 -0.380 -0.206 -0.194 RESID 25 (A): 1.999 0.047 -1.162 -0.713 -0.682 0.075 RESID 26 (E): 2.963 0.036 -0.925 -0.790 0.208 0.485 RESID 27 (A): -0.560 0.263 0.369 -0.205 -1.229 0.651 RESID 28 (R): 1.141 0.319 -2.601 -2.570 -3.084 -0.328 RESID 29 (R): 5.205 -0.475 ----- 0.212 -1.667 0.484 RESID 30 (N): 1.028 0.062 -1.709 -0.209 -2.155 0.614 RESID 31 (R): 3.041 0.081 -0.397 -0.344 -0.297 0.598 RESID 32 (L): 0.338 -0.106 0.918 0.068 -0.282 0.874 RESID 33 (L): 4.933 0.065 -0.996 -0.726 0.729 1.734 RESID 34 (G): 2.084 ----- -1.325 -0.280 ----- 0.827 RESID 35 (E): 0.829 0.027 0.202 0.945 -0.224 0.732 RESID 36 (W): 1.723 0.370 -0.085 -1.307 -2.768 0.755 RESID 37 (A): 3.421 0.259 -1.590 -0.582 1.391 0.989 RESID 38 (A): -1.160 0.384 -0.440 -0.623 -0.311 0.513 RESID 39 (G): -1.470 ----- 1.056 -0.214 ----- 0.065 RESID 40 (L): 3.401 0.260 -0.346 -0.401 -0.115 0.268 RESID 41 (L): 0.069 0.175 -1.780 -2.674 0.409 -0.420 RESID 42 (G): 5.496 ----- -0.860 0.418 ----- 0.331 RESID 43 (K): -0.973 0.116 -0.664 -0.463 0.719 -0.226 RESID 44 (T): 3.360 0.257 -0.492 -1.907 -0.205 0.836 RESID 45 (G): -3.219 ----- 1.764 -0.999 ----- 0.101 RESID 46 (D): 5.724 -0.423 0.014 2.106 -2.743 1.211 RESID 47 (D): -0.295 0.121 ----- -1.363 -0.850 0.406 RESID 48 (A): 2.522 -0.148 ----- -0.809 -2.070 -0.746 RESID 49 (R): 0.815 -0.036 ----- -0.018 -0.834 0.170 RESID 50 (A): -1.360 0.125 ----- -0.897 -0.855 0.308 RESID 51 (Y): -0.879 0.090 0.744 -0.101 -0.601 -0.450 RESID 52 (A): 4.664 -0.362 1.262 1.396 -2.052 0.828 RESID 53 (L): 1.945 -0.269 0.142 0.921 -0.840 0.065 RESID 54 (T): -3.266 0.085 ----- -2.059 ----- 0.039 RESID 55 (V): 4.970 -0.244 ----- -0.367 -1.912 -0.805 RESID 56 (V): -0.023 0.088 ----- -0.705 2.999 -0.039 RESID 57 (T): -2.097 0.122 ----- -1.991 -1.267 -0.396 RESID 58 (S): 0.604 0.120 ----- -1.219 -0.542 0.245 RESID 59 (D): -4.722 0.154 ----- -2.598 -0.457 -0.599 RESID 60 (F): ----- -0.475 ----- 0.971 -4.163 ----- RESID 63 (P): ----- 0.226 ----- -0.220 0.386 ----- RESID 64 (G): 2.684 ----- ----- -0.557 ----- 1.099 RESID 65 (D): 3.159 0.386 ----- -0.580 -0.429 -0.113 RESID 67 (D): -1.184 -0.078 ----- 0.895 -1.030 0.203 RESID 68 (V): 2.119 0.109 ----- -0.501 -0.192 0.250 RESID 69 (F): 0.711 -0.060 ----- 0.129 -0.641 0.873 RESID 70 (R): -1.367 0.047 0.558 -0.518 0.247 0.135 RESID 71 (K): 1.684 0.119 -2.207 -0.947 -0.377 -0.342 RESID 72 (L): -0.884 0.080 -1.383 -1.369 -0.070 -0.081 RESID 73 (A): -0.694 -0.064 0.578 -0.799 -1.590 0.965 RESID 74 (A): 0.594 0.351 0.004 -0.848 -0.880 -0.641 RESID 75 (D): 0.990 -0.116 0.082 -0.750 -2.717 0.857 RESID 76 (L): -2.337 -0.011 -1.602 -0.466 -0.368 0.766 RESID 77 (E): 3.662 0.300 -0.208 0.541 0.010 -0.842 RESID 78 (G): 4.148 ----- -1.641 0.082 ----- 0.939 RESID 79 (K): 1.330 0.185 -0.218 -0.861 -1.444 0.402 RESID 80 (A): -1.479 0.190 -1.629 -0.839 0.283 0.277 RESID 81 (D): -2.043 -0.046 ----- -2.387 -1.767 0.164 RESID 82 (E): -0.970 -0.142 -1.286 0.010 -1.192 0.022 RESID 83 (E): 1.641 0.007 1.158 0.397 -1.202 0.100 RESID 84 (T): 7.580 -0.308 0.211 2.998 -4.508 0.770 RESID 85 (I): -0.394 0.061 -2.424 -1.226 0.368 -0.419 RESID 86 (R): 0.598 0.124 ----- -0.020 -1.014 1.239 RESID 87 (A): -1.157 0.388 ----- -1.238 -1.070 0.216 RESID 88 (K): 4.802 0.221 ----- -2.851 -1.622 0.186 RESID 89 (M): -1.253 -0.267 ----- 2.316 0.129 0.571 RESID 90 (V): 1.030 0.421 -0.001 -1.262 0.211 -0.922 RESID 91 (E): 5.157 -0.200 -1.055 -1.333 1.875 0.068 RESID 92 (L): -2.920 0.125 -1.304 -0.900 -1.546 1.329 RESID 93 (R): 3.106 -0.139 -2.268 1.027 -0.310 0.083 RESID 94 (A): 0.845 0.108 0.028 -0.786 -1.269 -1.176 RESID 95 (T): 1.941 0.038 -1.386 -1.114 -0.323 0.262 RESID 96 (A): 0.953 -0.200 -0.975 -0.596 0.282 0.520 RESID 97 (R): 0.791 -0.245 -1.533 -0.153 -0.186 -0.134 RESID 98 (E): 0.692 -0.026 0.628 -0.136 -1.177 0.010 RESID 99 (Q): 2.236 -0.065 -0.418 0.268 -2.384 0.362 RESID 100 (I): -2.291 0.281 0.037 -2.544 -1.416 0.326 RESID 101 (I): 3.566 0.367 -0.688 -1.398 -0.788 -0.002 RESID 102 (S): 1.853 0.239 -1.520 -1.255 -0.189 0.115 RESID 103 (E): 3.462 0.096 -2.023 -0.336 -0.752 -0.094 DATA CS_STAT_INFO N RMS: 2.740 ppm Count: 93 Average Difference: -1.309 +/- 2.419 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 89 Average Difference: -0.079 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 1.354 ppm Count: 64 Average Difference: 0.536 +/- 1.253 ppm DATA CS_STAT_INFO CA RMS: 1.276 ppm Count: 95 Average Difference: 0.639 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 1.455 ppm Count: 88 Average Difference: 0.737 +/- 1.261 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 93 Average Difference: -0.221 +/- 0.537 ppm