For BMRB entry 25287: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.280 4.280 4.352 -0.072 RESID 2 (A): C 173.689 173.689 177.436 -3.747 RESID 2 (A): CA 52.026 52.026 52.660 -0.634 RESID 2 (A): CB 20.087 20.087 18.846 1.241 RESID 3 (T): N 117.470 117.470 121.624 -4.154 RESID 3 (T): HA 4.386 4.386 4.364 0.022 RESID 3 (T): C 172.917 172.917 173.414 -0.497 RESID 3 (T): CA 62.723 62.723 61.887 0.836 RESID 3 (T): CB 69.857 69.857 68.745 1.112 RESID 3 (T): H 8.666 8.666 8.397 0.269 RESID 4 (L): N 124.455 124.455 127.418 -2.963 RESID 4 (L): HA 4.360 4.360 4.080 0.280 RESID 4 (L): C 177.201 177.201 177.137 0.064 RESID 4 (L): CA 54.852 54.852 54.786 0.066 RESID 4 (L): CB 42.706 42.706 42.272 0.434 RESID 4 (L): H 8.154 8.154 8.067 0.087 RESID 5 (L): N 124.433 124.433 121.376 3.057 RESID 5 (L): HA 4.544 4.544 4.607 -0.063 RESID 5 (L): C 177.915 177.915 177.256 0.659 RESID 5 (L): CA 55.376 55.376 54.531 0.845 RESID 5 (L): CB 42.862 42.862 42.654 0.208 RESID 5 (L): H 9.421 9.421 7.839 1.582 RESID 6 (T): N 114.654 114.654 110.747 3.907 RESID 6 (T): HA 4.795 4.795 4.578 0.217 RESID 6 (T): C 175.951 175.951 175.860 0.091 RESID 6 (T): CA 60.542 60.542 60.901 -0.359 RESID 6 (T): CB 72.503 72.503 70.108 2.395 RESID 6 (T): H 9.044 9.044 8.281 0.763 RESID 7 (T): N 115.400 115.400 115.114 0.286 RESID 7 (T): HA 3.865 3.865 4.276 -0.411 RESID 7 (T): C 176.562 176.562 176.225 0.337 RESID 7 (T): CA 67.278 67.278 65.022 2.256 RESID 7 (T): CB 68.436 68.436 68.981 -0.545 RESID 7 (T): H 8.840 8.840 8.377 0.463 RESID 8 (D): N 119.982 119.982 121.787 -1.805 RESID 8 (D): HA 4.618 4.618 4.541 0.077 RESID 8 (D): C 178.508 178.508 177.861 0.647 RESID 8 (D): CA 57.797 57.797 57.431 0.366 RESID 8 (D): CB 41.334 41.334 40.965 0.369 RESID 8 (D): H 8.239 8.239 8.368 -0.129 RESID 9 (D): N 120.252 120.252 120.299 -0.047 RESID 9 (D): HA 4.543 4.543 4.448 0.095 RESID 9 (D): C 179.377 179.377 178.362 1.015 RESID 9 (D): CA 57.690 57.690 57.071 0.619 RESID 9 (D): CB 41.697 41.697 41.192 0.505 RESID 9 (D): H 7.891 7.891 7.613 0.278 RESID 10 (L): N 121.161 121.161 121.069 0.092 RESID 10 (L): HA 4.205 4.205 4.046 0.159 RESID 10 (L): C 177.462 177.462 178.161 -0.699 RESID 10 (L): CA 57.960 57.960 58.032 -0.072 RESID 10 (L): CB 42.043 42.043 41.907 0.136 RESID 10 (L): H 8.047 8.047 7.562 0.485 RESID 11 (R): N 119.706 119.706 118.660 1.046 RESID 11 (R): HA 3.551 3.551 3.482 0.069 RESID 11 (R): C 177.728 177.728 178.600 -0.872 RESID 11 (R): CA 60.583 60.583 59.459 1.124 RESID 11 (R): CB 30.595 30.595 29.973 0.622 RESID 11 (R): H 8.827 8.827 8.100 0.727 RESID 12 (R): N 115.595 115.595 118.563 -2.968 RESID 12 (R): HA 4.028 4.028 4.035 -0.007 RESID 12 (R): C 178.374 178.374 178.654 -0.280 RESID 12 (R): CA 59.735 59.735 58.935 0.800 RESID 12 (R): CB 30.436 30.436 30.187 0.249 RESID 12 (R): H 8.017 8.017 7.793 0.224 RESID 13 (A): N 119.879 119.879 121.961 -2.082 RESID 13 (A): HA 4.376 4.376 4.411 -0.035 RESID 13 (A): C 180.021 180.021 179.646 0.375 RESID 13 (A): CA 55.034 55.034 54.442 0.592 RESID 13 (A): CB 18.637 18.637 18.631 0.006 RESID 13 (A): H 7.718 7.718 8.370 -0.652 RESID 14 (L): N 119.118 119.118 117.713 1.405 RESID 14 (L): HA 4.370 4.370 4.127 0.243 RESID 14 (L): C 180.305 180.305 177.911 2.394 RESID 14 (L): CA 57.631 57.631 56.919 0.712 RESID 14 (L): CB 41.789 41.789 42.147 -0.357 RESID 14 (L): H 8.381 8.381 7.539 0.842 RESID 15 (V): N 120.187 120.187 119.141 1.046 RESID 15 (V): HA 3.923 3.923 3.857 0.066 RESID 15 (V): C 178.980 178.980 178.280 0.700 RESID 15 (V): CA 65.976 65.976 65.445 0.531 RESID 15 (V): CB 32.062 32.062 31.607 0.455 RESID 15 (V): H 8.465 8.465 7.467 0.998 RESID 16 (E): N 119.725 119.725 118.771 0.954 RESID 16 (E): HA 4.206 4.206 4.037 0.169 RESID 16 (E): C 178.468 178.468 177.581 0.887 RESID 16 (E): CA 58.858 58.858 59.057 -0.199 RESID 16 (E): CB 29.824 29.824 29.032 0.792 RESID 16 (E): H 8.244 8.244 7.530 0.714 RESID 17 (S): N 113.737 113.737 112.091 1.646 RESID 17 (S): HA 4.559 4.559 4.402 0.157 RESID 17 (S): C 174.220 174.220 174.534 -0.314 RESID 17 (S): CA 59.836 59.836 58.916 0.920 RESID 17 (S): CB 64.116 64.116 63.013 1.103 RESID 17 (S): H 7.801 7.801 8.320 -0.519 RESID 18 (A): N 123.111 123.111 122.748 0.363 RESID 18 (A): HA 4.358 4.358 4.487 -0.129 RESID 18 (A): C 178.204 178.204 176.900 1.304 RESID 18 (A): CA 52.997 52.997 52.895 0.102 RESID 18 (A): CB 19.943 19.943 19.883 0.060 RESID 18 (A): H 7.840 7.840 7.691 0.149 RESID 19 (G): N 107.422 107.422 106.119 1.303 RESID 19 (G): C 174.345 174.345 173.588 0.757 RESID 19 (G): CA 45.614 45.614 46.001 -0.387 RESID 19 (G): H 8.241 8.241 7.928 0.313 RESID 20 (E): N 120.167 120.167 119.149 1.018 RESID 20 (E): HA 4.476 4.476 4.583 -0.107 RESID 20 (E): C 176.751 176.751 176.965 -0.214 RESID 20 (E): CA 56.694 56.694 57.612 -0.918 RESID 20 (E): CB 29.981 29.981 31.107 -1.126 RESID 20 (E): H 8.465 8.465 9.309 -0.844 RESID 21 (T): N 113.985 113.985 114.139 -0.154 RESID 21 (T): HA 4.506 4.506 4.468 0.038 RESID 21 (T): C 174.502 174.502 173.750 0.752 RESID 21 (T): CA 61.751 61.751 62.733 -0.982 RESID 21 (T): CB 70.068 70.068 67.144 2.924 RESID 21 (T): H 8.249 8.249 8.332 -0.083 RESID 22 (D): N 122.104 122.104 119.696 2.408 RESID 22 (D): HA 4.724 4.724 4.740 -0.016 RESID 22 (D): C 176.791 176.791 175.652 1.139 RESID 22 (D): CA 54.670 54.670 54.218 0.452 RESID 22 (D): CB 40.849 40.849 42.255 -1.407 RESID 22 (D): H 8.485 8.485 7.916 0.569 RESID 23 (G): N 109.344 109.344 108.470 0.874 RESID 23 (G): C 174.744 174.744 173.434 1.310 RESID 23 (G): CA 45.807 45.807 44.783 1.024 RESID 23 (G): H 8.489 8.489 7.545 0.944 RESID 24 (T): N 115.594 115.594 113.215 2.379 RESID 24 (T): HA 4.332 4.332 4.567 -0.235 RESID 24 (T): C 174.200 174.200 174.523 -0.323 RESID 24 (T): CA 62.961 62.961 60.218 2.743 RESID 24 (T): CB 69.827 69.827 70.280 -0.453 RESID 24 (T): H 8.106 8.106 8.297 -0.191 RESID 25 (D): N 123.567 123.567 123.258 0.309 RESID 25 (D): HA 4.713 4.713 4.859 -0.146 RESID 25 (D): C 176.115 176.115 175.735 0.380 RESID 25 (D): CA 54.341 54.341 53.907 0.434 RESID 25 (D): CB 40.939 40.939 41.119 -0.180 RESID 25 (D): H 8.590 8.590 8.528 0.062 RESID 26 (L): N 123.589 123.589 127.787 -4.198 RESID 26 (L): HA 4.361 4.361 4.348 0.013 RESID 26 (L): C 176.463 176.463 175.790 0.673 RESID 26 (L): CA 54.279 54.279 54.864 -0.585 RESID 26 (L): CB 41.150 41.150 40.234 0.916 RESID 26 (L): H 8.448 8.448 8.692 -0.244 RESID 27 (S): N 115.188 115.188 116.973 -1.785 RESID 27 (S): HA 4.320 4.320 4.674 -0.354 RESID 27 (S): C 175.108 175.108 175.348 -0.240 RESID 27 (S): CA 59.694 59.694 57.446 2.248 RESID 27 (S): CB 64.214 64.214 65.336 -1.122 RESID 27 (S): H 8.248 8.248 8.011 0.237 RESID 28 (G): N 111.343 111.343 113.444 -2.101 RESID 28 (G): C 174.255 174.255 173.511 0.744 RESID 28 (G): CA 45.416 45.416 45.823 -0.407 RESID 28 (G): H 8.568 8.568 8.762 -0.194 RESID 29 (D): N 122.959 122.959 120.346 2.613 RESID 29 (D): HA 4.845 4.845 4.767 0.078 RESID 29 (D): C 176.437 176.437 174.871 1.566 RESID 29 (D): CA 54.266 54.266 53.233 1.033 RESID 29 (D): CB 39.632 39.632 42.905 -3.273 RESID 29 (D): H 8.663 8.663 7.918 0.745 RESID 30 (F): N 121.956 121.956 118.039 3.917 RESID 30 (F): HA 4.723 4.723 4.813 -0.090 RESID 30 (F): C 175.418 175.418 174.154 1.264 RESID 30 (F): CA 57.743 57.743 57.429 0.314 RESID 30 (F): CB 40.403 40.403 40.034 0.369 RESID 30 (F): H 8.048 8.048 8.055 -0.007 RESID 31 (L): N 118.664 118.664 120.153 -1.489 RESID 31 (L): HA 3.323 3.323 3.896 -0.573 RESID 31 (L): C 176.455 176.455 177.333 -0.878 RESID 31 (L): CA 57.861 57.861 56.416 1.445 RESID 31 (L): CB 42.167 42.167 42.352 -0.185 RESID 31 (L): H 7.525 7.525 8.115 -0.590 RESID 32 (D): N 111.809 111.809 119.044 -7.235 RESID 32 (D): HA 5.049 5.049 4.570 0.479 RESID 32 (D): C 175.876 175.876 175.653 0.223 RESID 32 (D): CA 53.700 53.700 54.420 -0.720 RESID 32 (D): CB 41.780 41.780 41.368 0.411 RESID 32 (D): H 8.025 8.025 7.996 0.029 RESID 33 (L): N 122.121 122.121 116.153 5.968 RESID 33 (L): HA 4.333 4.333 4.804 -0.471 RESID 33 (L): C 174.910 174.910 175.265 -0.355 RESID 33 (L): CA 54.333 54.333 53.176 1.157 RESID 33 (L): CB 42.451 42.451 44.476 -2.025 RESID 33 (L): H 7.213 7.213 7.300 -0.087 RESID 34 (R): N 116.262 116.262 117.196 -0.934 RESID 34 (R): HA 4.731 4.731 4.747 -0.016 RESID 34 (R): C 180.010 180.010 177.780 2.230 RESID 34 (R): CA 55.394 55.394 55.445 -0.051 RESID 34 (R): CB 30.203 30.203 31.436 -1.233 RESID 34 (R): H 8.434 8.434 8.071 0.363 RESID 35 (F): N 122.494 122.494 119.692 2.802 RESID 35 (F): HA 4.368 4.368 4.371 -0.003 RESID 35 (F): C 178.684 178.684 177.859 0.825 RESID 35 (F): CA 62.854 62.854 62.064 0.790 RESID 35 (F): CB 38.035 38.035 38.823 -0.788 RESID 35 (F): H 8.372 8.372 8.190 0.182 RESID 36 (E): N 116.928 116.928 120.582 -3.654 RESID 36 (E): HA 4.359 4.359 4.071 0.288 RESID 36 (E): C 178.439 178.439 178.772 -0.333 RESID 36 (E): CA 59.213 59.213 59.721 -0.507 RESID 36 (E): CB 29.371 29.371 29.007 0.364 RESID 36 (E): H 9.628 9.628 8.701 0.927 RESID 37 (D): N 118.437 118.437 118.194 0.243 RESID 37 (D): HA 4.803 4.803 4.508 0.295 RESID 37 (D): C 177.830 177.830 177.264 0.566 RESID 37 (D): CA 56.451 56.451 56.295 0.156 RESID 37 (D): CB 41.326 41.326 40.820 0.506 RESID 37 (D): H 7.590 7.590 8.391 -0.801 RESID 38 (I): N 113.604 113.604 112.609 0.995 RESID 38 (I): HA 4.576 4.576 4.629 -0.053 RESID 38 (I): C 176.099 176.099 176.148 -0.049 RESID 38 (I): CA 62.157 62.157 60.318 1.839 RESID 38 (I): CB 38.774 38.774 38.205 0.569 RESID 38 (I): H 7.705 7.705 7.460 0.245 RESID 39 (G): N 106.766 106.766 108.384 -1.618 RESID 39 (G): C 176.099 176.099 174.003 2.096 RESID 39 (G): CA 46.338 46.338 45.585 0.753 RESID 39 (G): H 7.736 7.736 7.577 0.159 RESID 40 (Y): N 121.301 121.301 119.447 1.854 RESID 40 (Y): HA 4.587 4.587 4.686 -0.099 RESID 40 (Y): C 174.516 174.516 174.852 -0.336 RESID 40 (Y): CA 58.402 58.402 57.569 0.833 RESID 40 (Y): CB 40.246 40.246 40.457 -0.211 RESID 40 (Y): H 7.985 7.985 8.117 -0.132 RESID 41 (D): N 123.242 123.242 124.162 -0.920 RESID 41 (D): HA 4.748 4.748 4.620 0.128 RESID 41 (D): C 175.766 175.766 176.407 -0.641 RESID 41 (D): CA 52.574 52.574 56.013 -3.439 RESID 41 (D): CB 41.752 41.752 41.631 0.121 RESID 41 (D): H 8.032 8.032 8.707 -0.675 RESID 42 (S): N 114.147 114.147 112.829 1.318 RESID 42 (S): HA 4.203 4.203 4.389 -0.186 RESID 42 (S): C 175.951 175.951 175.940 0.011 RESID 42 (S): CA 60.495 60.495 58.587 1.908 RESID 42 (S): CB 65.773 65.773 63.245 2.528 RESID 43 (L): N 124.030 124.030 124.550 -0.520 RESID 43 (L): HA 4.253 4.253 4.028 0.225 RESID 43 (L): C 178.993 178.993 177.832 1.161 RESID 43 (L): CA 58.450 58.450 58.133 0.317 RESID 43 (L): CB 41.124 41.124 41.857 -0.733 RESID 43 (L): H 7.823 7.823 8.286 -0.463 RESID 44 (A): N 123.003 123.003 119.817 3.186 RESID 44 (A): HA 4.292 4.292 4.116 0.176 RESID 44 (A): C 181.850 181.850 179.752 2.098 RESID 44 (A): CA 55.114 55.114 54.519 0.595 RESID 44 (A): CB 18.739 18.739 18.130 0.609 RESID 44 (A): H 8.122 8.122 8.285 -0.163 RESID 45 (L): N 120.894 120.894 120.272 0.622 RESID 45 (L): HA 3.889 3.889 3.978 -0.089 RESID 45 (L): C 178.320 178.320 178.652 -0.332 RESID 45 (L): CA 58.231 58.231 57.252 0.979 RESID 45 (L): CB 41.328 41.328 42.057 -0.729 RESID 45 (L): H 8.399 8.399 7.982 0.417 RESID 46 (M): N 119.837 119.837 118.315 1.522 RESID 46 (M): HA 4.195 4.195 3.965 0.230 RESID 46 (M): C 179.596 179.596 178.329 1.267 RESID 46 (M): CA 58.925 58.925 59.454 -0.529 RESID 46 (M): CB 32.262 32.262 32.190 0.073 RESID 46 (M): H 8.240 8.240 8.698 -0.458 RESID 47 (E): N 120.516 120.516 119.420 1.096 RESID 47 (E): HA 4.196 4.196 4.034 0.162 RESID 47 (E): C 179.213 179.213 179.253 -0.040 RESID 47 (E): CA 59.435 59.435 59.770 -0.335 RESID 47 (E): CB 29.094 29.094 29.130 -0.036 RESID 47 (E): H 8.460 8.460 7.936 0.524 RESID 48 (T): N 118.558 118.558 116.004 2.554 RESID 48 (T): HA 3.939 3.939 4.027 -0.088 RESID 48 (T): C 176.261 176.261 176.279 -0.018 RESID 48 (T): CA 67.890 67.890 66.334 1.556 RESID 48 (T): CB 68.201 68.201 68.484 -0.283 RESID 48 (T): H 8.292 8.292 7.370 0.922 RESID 49 (A): N 123.758 123.758 123.409 0.349 RESID 49 (A): HA 3.923 3.923 4.028 -0.105 RESID 49 (A): C 178.716 178.716 179.299 -0.583 RESID 49 (A): CA 56.172 56.172 55.068 1.104 RESID 49 (A): CB 17.592 17.592 18.088 -0.496 RESID 49 (A): H 8.701 8.701 7.898 0.803 RESID 50 (A): N 119.554 119.554 120.719 -1.165 RESID 50 (A): HA 4.260 4.260 4.376 -0.116 RESID 50 (A): C 181.260 181.260 179.412 1.848 RESID 50 (A): CA 55.470 55.470 54.350 1.120 RESID 50 (A): CB 18.200 18.200 18.425 -0.225 RESID 50 (A): H 8.186 8.186 8.496 -0.310 RESID 51 (R): N 119.700 119.700 118.895 0.805 RESID 51 (R): HA 4.238 4.238 4.083 0.155 RESID 51 (R): C 179.596 179.596 178.693 0.903 RESID 51 (R): CA 59.234 59.234 58.754 0.480 RESID 51 (R): CB 30.561 30.561 29.936 0.625 RESID 51 (R): H 8.148 8.148 7.781 0.367 RESID 52 (L): N 120.257 120.257 119.256 1.001 RESID 52 (L): HA 4.313 4.313 4.207 0.106 RESID 52 (L): C 179.220 179.220 178.677 0.543 RESID 52 (L): CA 58.230 58.230 57.539 0.691 RESID 52 (L): CB 42.589 42.589 41.861 0.728 RESID 52 (L): H 8.461 8.461 7.663 0.798 RESID 53 (E): N 119.122 119.122 120.483 -1.361 RESID 53 (E): HA 4.114 4.114 3.950 0.164 RESID 53 (E): C 179.290 179.290 179.617 -0.327 RESID 53 (E): CA 60.110 60.110 60.153 -0.043 RESID 53 (E): CB 29.130 29.130 29.393 -0.263 RESID 53 (E): H 8.879 8.879 8.764 0.115 RESID 54 (S): N 112.922 112.922 113.640 -0.718 RESID 54 (S): HA 4.382 4.382 4.248 0.134 RESID 54 (S): C 176.971 176.971 175.546 1.425 RESID 54 (S): CA 61.234 61.234 61.701 -0.467 RESID 54 (S): CB 63.087 63.087 63.144 -0.057 RESID 54 (S): H 8.072 8.072 8.110 -0.038 RESID 55 (R): N 120.579 120.579 120.452 0.127 RESID 55 (R): HA 4.093 4.093 4.098 -0.005 RESID 55 (R): C 177.858 177.858 177.580 0.278 RESID 55 (R): CA 58.856 58.856 58.266 0.590 RESID 55 (R): CB 30.834 30.834 30.328 0.506 RESID 55 (R): H 8.170 8.170 7.456 0.714 RESID 56 (Y): N 113.335 113.335 115.864 -2.529 RESID 56 (Y): HA 4.696 4.696 4.487 0.209 RESID 56 (Y): C 175.981 175.981 175.787 0.194 RESID 56 (Y): CA 58.944 58.944 58.482 0.462 RESID 56 (Y): CB 39.341 39.341 39.261 0.080 RESID 56 (Y): H 8.063 8.063 8.017 0.046 RESID 57 (G): N 109.507 109.507 108.684 0.823 RESID 57 (G): C 174.616 174.616 174.035 0.581 RESID 57 (G): CA 47.315 47.315 45.140 2.175 RESID 57 (G): H 7.946 7.946 7.990 -0.044 RESID 58 (V): N 112.695 112.695 115.699 -3.004 RESID 58 (V): HA 4.648 4.648 4.854 -0.206 RESID 58 (V): C 174.098 174.098 173.908 0.190 RESID 58 (V): CA 59.427 59.427 59.706 -0.279 RESID 58 (V): CB 34.672 34.672 33.933 0.739 RESID 58 (V): H 7.500 7.500 8.020 -0.520 RESID 59 (S): N 117.143 117.143 115.576 1.567 RESID 59 (S): HA 4.812 4.812 4.895 -0.083 RESID 59 (S): C 173.610 173.610 173.784 -0.174 RESID 59 (S): CA 56.928 56.928 57.122 -0.194 RESID 59 (S): CB 64.255 64.255 64.568 -0.313 RESID 59 (S): H 8.480 8.480 8.173 0.307 RESID 60 (I): N 125.672 125.672 127.809 -2.137 RESID 60 (I): HA 4.594 4.594 4.332 0.262 RESID 60 (I): CA 57.845 57.845 58.008 -0.163 RESID 60 (I): CB 39.892 39.892 37.153 2.739 RESID 60 (I): H 8.243 8.243 9.277 -1.034 RESID 61 (P): HA 4.542 4.542 4.662 -0.120 RESID 61 (P): C 177.212 177.212 177.251 -0.039 RESID 61 (P): CA 63.301 63.301 62.014 1.286 RESID 61 (P): CB 32.700 32.700 32.699 0.001 RESID 62 (D): N 122.080 122.080 122.816 -0.736 RESID 62 (D): HA 4.447 4.447 4.282 0.165 RESID 62 (D): C 177.266 177.266 177.775 -0.509 RESID 62 (D): CA 56.794 56.794 56.992 -0.198 RESID 62 (D): CB 40.598 40.598 40.235 0.363 RESID 62 (D): H 8.739 8.739 8.661 0.078 RESID 63 (D): N 116.637 116.637 120.464 -3.827 RESID 63 (D): HA 4.536 4.536 4.465 0.071 RESID 63 (D): C 177.138 177.138 177.901 -0.763 RESID 63 (D): CA 54.719 54.719 56.728 -2.009 RESID 63 (D): CB 39.679 39.679 40.433 -0.754 RESID 63 (D): H 8.542 8.542 8.929 -0.387 RESID 64 (V): N 118.521 118.521 118.342 0.179 RESID 64 (V): HA 3.885 3.885 3.929 -0.044 RESID 64 (V): C 177.138 177.138 177.177 -0.039 RESID 64 (V): CA 64.438 64.438 64.638 -0.200 RESID 64 (V): CB 32.334 32.334 31.578 0.756 RESID 64 (V): H 7.442 7.442 7.798 -0.356 RESID 65 (A): N 122.937 122.937 122.855 0.082 RESID 65 (A): HA 4.019 4.019 4.283 -0.264 RESID 65 (A): C 178.120 178.120 179.113 -0.993 RESID 65 (A): CA 54.601 54.601 54.658 -0.057 RESID 65 (A): CB 18.562 18.562 18.322 0.240 RESID 65 (A): H 8.178 8.178 7.644 0.534 RESID 66 (G): N 102.206 102.206 104.327 -2.121 RESID 66 (G): C 174.236 174.236 174.922 -0.686 RESID 66 (G): CA 45.774 45.774 45.459 0.315 RESID 66 (G): H 8.044 8.044 7.772 0.272 RESID 67 (R): N 117.369 117.369 120.022 -2.653 RESID 67 (R): HA 4.598 4.598 4.528 0.070 RESID 67 (R): C 176.280 176.280 175.348 0.932 RESID 67 (R): CA 55.833 55.833 54.953 0.880 RESID 67 (R): CB 31.786 31.786 30.443 1.343 RESID 67 (R): H 7.648 7.648 7.691 -0.043 RESID 68 (V): N 116.597 116.597 116.803 -0.206 RESID 68 (V): HA 4.430 4.430 4.424 0.006 RESID 68 (V): C 175.025 175.025 175.169 -0.144 RESID 68 (V): CA 61.764 61.764 61.496 0.268 RESID 68 (V): CB 33.350 33.350 32.744 0.606 RESID 68 (V): H 7.545 7.545 7.278 0.267 RESID 69 (D): N 120.888 120.888 126.791 -5.903 RESID 69 (D): HA 5.290 5.290 5.041 0.249 RESID 69 (D): C 176.162 176.162 176.142 0.020 RESID 69 (D): CA 55.378 55.378 56.593 -1.215 RESID 69 (D): CB 43.861 43.861 42.631 1.230 RESID 69 (D): H 9.059 9.059 9.406 -0.347 RESID 70 (T): N 108.220 108.220 111.230 -3.010 RESID 70 (T): HA 4.946 4.946 4.866 0.080 RESID 70 (T): CA 57.688 57.688 58.498 -0.810 RESID 70 (T): CB 71.200 71.200 70.419 0.781 RESID 70 (T): H 7.454 7.454 8.304 -0.850 RESID 71 (P): HA 4.223 4.223 4.345 -0.122 RESID 71 (P): C 177.322 177.322 178.019 -0.697 RESID 71 (P): CA 65.754 65.754 65.575 0.179 RESID 71 (P): CB 32.774 32.774 31.745 1.029 RESID 72 (R): N 117.563 117.563 118.472 -0.909 RESID 72 (R): HA 3.609 3.609 3.828 -0.219 RESID 72 (R): C 177.718 177.718 178.114 -0.396 RESID 72 (R): CA 60.156 60.156 59.859 0.297 RESID 72 (R): CB 30.532 30.532 29.983 0.549 RESID 72 (R): H 9.024 9.024 7.697 1.327 RESID 73 (E): N 116.378 116.378 118.953 -2.575 RESID 73 (E): HA 4.237 4.237 4.100 0.137 RESID 73 (E): C 179.996 179.996 179.057 0.939 RESID 73 (E): CA 58.893 58.893 58.850 0.043 RESID 73 (E): CB 29.721 29.721 29.399 0.322 RESID 73 (E): H 7.831 7.831 7.659 0.172 RESID 74 (L): N 120.607 120.607 121.791 -1.184 RESID 74 (L): HA 4.272 4.272 4.075 0.197 RESID 74 (L): C 177.033 177.033 178.146 -1.113 RESID 74 (L): CA 58.208 58.208 57.736 0.472 RESID 74 (L): CB 42.252 42.252 42.169 0.083 RESID 74 (L): H 7.764 7.764 7.529 0.235 RESID 75 (L): N 120.986 120.986 120.299 0.687 RESID 75 (L): HA 3.882 3.882 3.891 -0.009 RESID 75 (L): C 178.091 178.091 178.086 0.005 RESID 75 (L): CA 58.433 58.433 58.177 0.256 RESID 75 (L): CB 42.313 42.313 41.435 0.878 RESID 75 (L): H 8.725 8.725 8.353 0.372 RESID 76 (D): N 117.485 117.485 119.690 -2.205 RESID 76 (D): HA 4.473 4.473 4.256 0.217 RESID 76 (D): C 179.996 179.996 178.520 1.476 RESID 76 (D): CA 57.337 57.337 57.815 -0.478 RESID 76 (D): CB 39.834 39.834 41.057 -1.223 RESID 76 (D): H 8.664 8.664 7.733 0.931 RESID 77 (L): N 122.846 122.846 121.438 1.408 RESID 77 (L): HA 4.275 4.275 3.996 0.279 RESID 77 (L): C 179.837 179.837 178.770 1.067 RESID 77 (L): CA 58.235 58.235 57.997 0.238 RESID 77 (L): CB 42.736 42.736 41.909 0.827 RESID 77 (L): H 7.977 7.977 7.889 0.088 RESID 78 (I): N 119.793 119.793 118.454 1.339 RESID 78 (I): HA 3.740 3.740 3.522 0.218 RESID 78 (I): C 177.681 177.681 178.007 -0.326 RESID 78 (I): CA 64.715 64.715 65.604 -0.889 RESID 78 (I): CB 37.440 37.440 37.332 0.108 RESID 78 (I): H 8.303 8.303 7.846 0.457 RESID 79 (N): N 107.820 107.820 118.778 -10.958 RESID 79 (N): HA 4.900 4.900 4.342 0.558 RESID 79 (N): C 179.380 179.380 178.091 1.289 RESID 79 (N): CA 55.417 55.417 56.546 -1.129 RESID 79 (N): CB 37.201 37.201 38.431 -1.230 RESID 79 (N): H 8.873 8.873 8.663 0.210 RESID 80 (G): N 109.976 109.976 107.521 2.455 RESID 80 (G): C 175.704 175.704 175.327 0.377 RESID 80 (G): CA 47.052 47.052 46.722 0.330 RESID 80 (G): H 8.383 8.383 8.548 -0.165 RESID 81 (A): N 124.020 124.020 124.590 -0.570 RESID 81 (A): HA 4.452 4.452 4.124 0.328 RESID 81 (A): C 180.467 180.467 179.686 0.781 RESID 81 (A): CA 54.255 54.255 54.513 -0.258 RESID 81 (A): CB 18.615 18.615 18.263 0.352 RESID 81 (A): H 7.620 7.620 7.813 -0.193 RESID 82 (L): N 119.821 119.821 118.781 1.040 RESID 82 (L): HA 4.223 4.223 3.829 0.394 RESID 82 (L): C 178.768 178.768 178.871 -0.103 RESID 82 (L): CA 56.948 56.948 57.751 -0.803 RESID 82 (L): CB 42.595 42.595 41.699 0.896 RESID 82 (L): H 8.273 8.273 8.078 0.195 RESID 83 (A): N 121.346 121.346 119.273 2.073 RESID 83 (A): HA 4.283 4.283 4.039 0.244 RESID 83 (A): C 178.632 178.632 178.614 0.018 RESID 83 (A): CA 53.920 53.920 54.676 -0.756 RESID 83 (A): CB 18.994 18.994 18.283 0.711 RESID 83 (A): H 7.964 7.964 7.478 0.486 RESID 84 (E): N 117.086 117.086 117.371 -0.285 RESID 84 (E): HA 4.382 4.382 4.246 0.136 RESID 84 (E): C 176.261 176.261 176.948 -0.687 RESID 84 (E): CA 56.611 56.611 56.960 -0.349 RESID 84 (E): CB 29.936 29.936 29.919 0.017 RESID 84 (E): H 7.761 7.761 7.688 0.073 RESID 85 (A): N 124.161 124.161 120.991 3.170 RESID 85 (A): HA 4.489 4.489 4.304 0.185 RESID 85 (A): C 176.530 176.530 176.700 -0.170 RESID 85 (A): CA 52.626 52.626 51.831 0.795 RESID 85 (A): CB 19.492 19.492 19.505 -0.013 RESID 85 (A): H 7.840 7.840 7.406 0.434 N HA C CA CB H RESID 3 (T): -4.154 0.022 -0.497 0.836 1.112 0.269 RESID 4 (L): -2.963 0.280 0.064 0.066 0.434 0.087 RESID 5 (L): 3.057 -0.063 0.659 0.845 0.208 1.582 RESID 6 (T): 3.907 0.217 0.091 -0.359 2.395 0.763 RESID 7 (T): 0.286 -0.411 0.337 2.256 -0.545 0.463 RESID 8 (D): -1.805 0.077 0.647 0.366 0.369 -0.129 RESID 9 (D): -0.047 0.095 1.015 0.619 0.505 0.278 RESID 10 (L): 0.092 0.159 -0.699 -0.072 0.136 0.485 RESID 11 (R): 1.046 0.069 -0.872 1.124 0.622 0.727 RESID 12 (R): -2.968 -0.007 -0.280 0.800 0.249 0.224 RESID 13 (A): -2.082 -0.035 0.375 0.592 0.006 -0.652 RESID 14 (L): 1.405 0.243 2.394 0.712 -0.357 0.842 RESID 15 (V): 1.046 0.066 0.700 0.531 0.455 0.998 RESID 16 (E): 0.954 0.169 0.887 -0.199 0.792 0.714 RESID 17 (S): 1.646 0.157 -0.314 0.920 1.103 -0.519 RESID 18 (A): 0.363 -0.129 1.304 0.102 0.060 0.149 RESID 19 (G): 1.303 ----- 0.757 -0.387 ----- 0.313 RESID 20 (E): 1.018 -0.107 -0.214 -0.918 -1.126 -0.844 RESID 21 (T): -0.154 0.038 0.752 -0.982 2.924 -0.083 RESID 22 (D): 2.408 -0.016 1.139 0.452 -1.407 0.569 RESID 23 (G): 0.874 ----- 1.310 1.024 ----- 0.944 RESID 24 (T): 2.379 -0.235 -0.323 2.743 -0.453 -0.191 RESID 25 (D): 0.309 -0.146 0.380 0.434 -0.180 0.062 RESID 26 (L): -4.198 0.013 0.673 -0.585 0.916 -0.244 RESID 27 (S): -1.785 -0.354 -0.240 2.248 -1.122 0.237 RESID 28 (G): -2.101 ----- 0.744 -0.407 ----- -0.194 RESID 29 (D): 2.613 0.078 1.566 1.033 -3.273 0.745 RESID 30 (F): 3.917 -0.090 1.264 0.314 0.369 -0.007 RESID 31 (L): -1.489 -0.573 -0.878 1.445 -0.185 -0.590 RESID 32 (D): -7.235 0.479 0.223 -0.720 0.411 0.029 RESID 33 (L): 5.968 -0.471 -0.355 1.157 -2.025 -0.087 RESID 34 (R): -0.934 -0.016 2.230 -0.051 -1.233 0.363 RESID 35 (F): 2.802 -0.003 0.825 0.790 -0.788 0.182 RESID 36 (E): -3.654 0.288 -0.333 -0.507 0.364 0.927 RESID 37 (D): 0.243 0.295 0.566 0.156 0.506 -0.801 RESID 38 (I): 0.995 -0.053 -0.049 1.839 0.569 0.245 RESID 39 (G): -1.618 ----- 2.096 0.753 ----- 0.159 RESID 40 (Y): 1.854 -0.099 -0.336 0.833 -0.211 -0.132 RESID 41 (D): -0.920 0.128 -0.641 -3.439 0.121 -0.675 RESID 42 (S): 1.318 -0.186 0.011 1.908 2.528 ----- RESID 43 (L): -0.520 0.225 1.161 0.317 -0.733 -0.463 RESID 44 (A): 3.186 0.176 2.098 0.595 0.609 -0.163 RESID 45 (L): 0.622 -0.089 -0.332 0.979 -0.729 0.417 RESID 46 (M): 1.522 0.230 1.267 -0.529 0.073 -0.458 RESID 47 (E): 1.096 0.162 -0.040 -0.335 -0.036 0.524 RESID 48 (T): 2.554 -0.088 -0.018 1.556 -0.283 0.922 RESID 49 (A): 0.349 -0.105 -0.583 1.104 -0.496 0.803 RESID 50 (A): -1.165 -0.116 1.848 1.120 -0.225 -0.310 RESID 51 (R): 0.805 0.155 0.903 0.480 0.625 0.367 RESID 52 (L): 1.001 0.106 0.543 0.691 0.728 0.798 RESID 53 (E): -1.361 0.164 -0.327 -0.043 -0.263 0.115 RESID 54 (S): -0.718 0.134 1.425 -0.467 -0.057 -0.038 RESID 55 (R): 0.127 -0.005 0.278 0.590 0.506 0.714 RESID 56 (Y): -2.529 0.209 0.194 0.462 0.080 0.046 RESID 57 (G): 0.823 ----- 0.581 2.175 ----- -0.044 RESID 58 (V): -3.004 -0.206 0.190 -0.279 0.739 -0.520 RESID 59 (S): 1.567 -0.083 -0.174 -0.194 -0.313 0.307 RESID 60 (I): -2.137 0.262 ----- -0.163 2.739 -1.034 RESID 61 (P): ----- -0.120 -0.039 1.286 0.001 ----- RESID 62 (D): -0.736 0.165 -0.509 -0.198 0.363 0.078 RESID 63 (D): -3.827 0.071 -0.763 -2.009 -0.754 -0.387 RESID 64 (V): 0.179 -0.044 -0.039 -0.200 0.756 -0.356 RESID 65 (A): 0.082 -0.264 -0.993 -0.057 0.240 0.534 RESID 66 (G): -2.121 ----- -0.686 0.315 ----- 0.272 RESID 67 (R): -2.653 0.070 0.932 0.880 1.343 -0.043 RESID 68 (V): -0.206 0.006 -0.144 0.268 0.606 0.267 RESID 69 (D): -5.903 0.249 0.020 -1.215 1.230 -0.347 RESID 70 (T): -3.010 0.080 ----- -0.810 0.781 -0.850 RESID 71 (P): ----- -0.122 -0.697 0.179 1.029 ----- RESID 72 (R): -0.909 -0.219 -0.396 0.297 0.549 1.327 RESID 73 (E): -2.575 0.137 0.939 0.043 0.322 0.172 RESID 74 (L): -1.184 0.197 -1.113 0.472 0.083 0.235 RESID 75 (L): 0.687 -0.009 0.005 0.256 0.878 0.372 RESID 76 (D): -2.205 0.217 1.476 -0.478 -1.223 0.931 RESID 77 (L): 1.408 0.279 1.067 0.238 0.827 0.088 RESID 78 (I): 1.339 0.218 -0.326 -0.889 0.108 0.457 RESID 79 (N): -10.958 0.558 1.289 -1.129 -1.230 0.210 RESID 80 (G): 2.455 ----- 0.377 0.330 ----- -0.165 RESID 81 (A): -0.570 0.328 0.781 -0.258 0.352 -0.193 RESID 82 (L): 1.040 0.394 -0.103 -0.803 0.896 0.195 RESID 83 (A): 2.073 0.244 0.018 -0.756 0.711 0.486 RESID 84 (E): -0.285 0.136 -0.687 -0.349 0.017 0.073 RESID 85 (A): 3.170 0.185 -0.170 0.795 -0.013 0.434 DATA CS_STAT_INFO N RMS: 2.581 ppm Count: 81 Average Difference: 0.232 +/- 2.587 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 91 Average Difference: -0.071 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.959 ppm Count: 82 Average Difference: -0.274 +/- 0.924 ppm DATA CS_STAT_INFO CA RMS: 0.982 ppm Count: 84 Average Difference: -0.261 +/- 0.952 ppm DATA CS_STAT_INFO CB RMS: 0.986 ppm Count: 77 Average Difference: -0.212 +/- 0.969 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 80 Average Difference: -0.162 +/- 0.514 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.280 4.280 4.609 -0.329 RESID 2 (A): C 173.689 173.689 177.489 -3.800 RESID 2 (A): CA 52.026 52.026 51.648 0.378 RESID 2 (A): CB 20.087 20.087 19.375 0.712 RESID 3 (T): N 117.470 117.470 122.411 -4.941 RESID 3 (T): HA 4.386 4.386 4.207 0.179 RESID 3 (T): C 172.917 172.917 173.695 -0.778 RESID 3 (T): CA 62.723 62.723 62.316 0.407 RESID 3 (T): CB 69.857 69.857 68.596 1.261 RESID 3 (T): H 8.666 8.666 8.550 0.116 RESID 4 (L): N 124.455 124.455 126.465 -2.010 RESID 4 (L): HA 4.360 4.360 4.232 0.128 RESID 4 (L): C 177.201 177.201 176.121 1.080 RESID 4 (L): CA 54.852 54.852 54.893 -0.041 RESID 4 (L): CB 42.706 42.706 42.897 -0.191 RESID 4 (L): H 8.154 8.154 7.952 0.202 RESID 5 (L): N 124.433 124.433 120.366 4.067 RESID 5 (L): HA 4.544 4.544 4.653 -0.109 RESID 5 (L): C 177.915 177.915 176.174 1.741 RESID 5 (L): CA 55.376 55.376 53.633 1.743 RESID 5 (L): CB 42.862 42.862 43.449 -0.587 RESID 5 (L): H 9.421 9.421 7.977 1.444 RESID 6 (T): N 114.654 114.654 110.648 4.006 RESID 6 (T): HA 4.795 4.795 4.722 0.073 RESID 6 (T): C 175.951 175.951 175.552 0.399 RESID 6 (T): CA 60.542 60.542 60.188 0.354 RESID 6 (T): CB 72.503 72.503 70.878 1.625 RESID 6 (T): H 9.044 9.044 9.443 -0.399 RESID 7 (T): N 115.400 115.400 114.361 1.039 RESID 7 (T): HA 3.865 3.865 4.053 -0.188 RESID 7 (T): C 176.562 176.562 176.095 0.467 RESID 7 (T): CA 67.278 67.278 67.062 0.216 RESID 7 (T): CB 68.436 68.436 68.479 -0.043 RESID 7 (T): H 8.840 8.840 8.410 0.430 RESID 8 (D): N 119.982 119.982 119.803 0.179 RESID 8 (D): HA 4.618 4.618 4.526 0.092 RESID 8 (D): C 178.508 178.508 177.801 0.707 RESID 8 (D): CA 57.797 57.797 58.537 -0.740 RESID 8 (D): CB 41.334 41.334 40.648 0.686 RESID 8 (D): H 8.239 8.239 8.585 -0.346 RESID 9 (D): N 120.252 120.252 120.378 -0.126 RESID 9 (D): HA 4.543 4.543 4.470 0.073 RESID 9 (D): C 179.377 179.377 178.367 1.010 RESID 9 (D): CA 57.690 57.690 57.328 0.362 RESID 9 (D): CB 41.697 41.697 40.906 0.791 RESID 9 (D): H 7.891 7.891 8.075 -0.184 RESID 10 (L): N 121.161 121.161 121.082 0.079 RESID 10 (L): HA 4.205 4.205 4.156 0.049 RESID 10 (L): C 177.462 177.462 178.135 -0.673 RESID 10 (L): CA 57.960 57.960 57.811 0.149 RESID 10 (L): CB 42.043 42.043 42.015 0.028 RESID 10 (L): H 8.047 8.047 7.607 0.440 RESID 11 (R): N 119.706 119.706 118.098 1.608 RESID 11 (R): HA 3.551 3.551 3.791 -0.240 RESID 11 (R): C 177.728 177.728 178.812 -1.084 RESID 11 (R): CA 60.583 60.583 59.140 1.443 RESID 11 (R): CB 30.595 30.595 29.472 1.123 RESID 11 (R): H 8.827 8.827 8.583 0.244 RESID 12 (R): N 115.595 115.595 119.391 -3.796 RESID 12 (R): HA 4.028 4.028 3.991 0.037 RESID 12 (R): C 178.374 178.374 178.288 0.086 RESID 12 (R): CA 59.735 59.735 59.330 0.405 RESID 12 (R): CB 30.436 30.436 30.150 0.286 RESID 12 (R): H 8.017 8.017 7.913 0.104 RESID 13 (A): N 119.879 119.879 122.194 -2.315 RESID 13 (A): HA 4.376 4.376 4.186 0.190 RESID 13 (A): C 180.021 180.021 179.635 0.386 RESID 13 (A): CA 55.034 55.034 54.713 0.321 RESID 13 (A): CB 18.637 18.637 18.409 0.228 RESID 13 (A): H 7.718 7.718 7.786 -0.068 RESID 14 (L): N 119.118 119.118 118.507 0.611 RESID 14 (L): HA 4.370 4.370 4.135 0.235 RESID 14 (L): C 180.305 180.305 178.131 2.174 RESID 14 (L): CA 57.631 57.631 56.979 0.652 RESID 14 (L): CB 41.789 41.789 42.220 -0.431 RESID 14 (L): H 8.381 8.381 7.943 0.438 RESID 15 (V): N 120.187 120.187 118.996 1.191 RESID 15 (V): HA 3.923 3.923 3.797 0.126 RESID 15 (V): C 178.980 178.980 178.116 0.864 RESID 15 (V): CA 65.976 65.976 65.373 0.603 RESID 15 (V): CB 32.062 32.062 30.896 1.166 RESID 15 (V): H 8.465 8.465 7.546 0.919 RESID 16 (E): N 119.725 119.725 119.853 -0.128 RESID 16 (E): HA 4.206 4.206 4.044 0.162 RESID 16 (E): C 178.468 178.468 178.417 0.051 RESID 16 (E): CA 58.858 58.858 59.224 -0.366 RESID 16 (E): CB 29.824 29.824 29.267 0.557 RESID 16 (E): H 8.244 8.244 7.637 0.607 RESID 17 (S): N 113.737 113.737 112.145 1.592 RESID 17 (S): HA 4.559 4.559 4.333 0.226 RESID 17 (S): C 174.220 174.220 175.461 -1.241 RESID 17 (S): CA 59.836 59.836 59.973 -0.137 RESID 17 (S): CB 64.116 64.116 63.384 0.732 RESID 17 (S): H 7.801 7.801 7.770 0.031 RESID 18 (A): N 123.111 123.111 124.231 -1.120 RESID 18 (A): HA 4.358 4.358 4.422 -0.064 RESID 18 (A): C 178.204 178.204 178.015 0.189 RESID 18 (A): CA 52.997 52.997 53.353 -0.356 RESID 18 (A): CB 19.943 19.943 19.878 0.065 RESID 18 (A): H 7.840 7.840 7.533 0.307 RESID 19 (G): N 107.422 107.422 106.214 1.208 RESID 19 (G): C 174.345 174.345 173.675 0.670 RESID 19 (G): CA 45.614 45.614 45.071 0.543 RESID 19 (G): H 8.241 8.241 7.847 0.394 RESID 20 (E): N 120.167 120.167 121.317 -1.150 RESID 20 (E): HA 4.476 4.476 4.280 0.196 RESID 20 (E): C 176.751 176.751 176.341 0.410 RESID 20 (E): CA 56.694 56.694 57.748 -1.054 RESID 20 (E): CB 29.981 29.981 30.044 -0.063 RESID 20 (E): H 8.465 8.465 8.590 -0.125 RESID 21 (T): N 113.985 113.985 110.471 3.514 RESID 21 (T): HA 4.506 4.506 4.476 0.030 RESID 21 (T): C 174.502 174.502 174.000 0.502 RESID 21 (T): CA 61.751 61.751 60.849 0.902 RESID 21 (T): CB 70.068 70.068 71.018 -0.950 RESID 21 (T): H 8.249 8.249 7.660 0.589 RESID 22 (D): N 122.104 122.104 122.126 -0.022 RESID 22 (D): HA 4.724 4.724 4.627 0.097 RESID 22 (D): C 176.791 176.791 176.565 0.226 RESID 22 (D): CA 54.670 54.670 54.682 -0.012 RESID 22 (D): CB 40.849 40.849 39.543 1.306 RESID 22 (D): H 8.485 8.485 8.535 -0.050 RESID 23 (G): N 109.344 109.344 110.901 -1.557 RESID 23 (G): C 174.744 174.744 174.639 0.105 RESID 23 (G): CA 45.807 45.807 45.976 -0.169 RESID 23 (G): H 8.489 8.489 8.221 0.268 RESID 24 (T): N 115.594 115.594 113.951 1.643 RESID 24 (T): HA 4.332 4.332 4.426 -0.094 RESID 24 (T): C 174.200 174.200 173.761 0.439 RESID 24 (T): CA 62.961 62.961 60.722 2.239 RESID 24 (T): CB 69.827 69.827 69.813 0.014 RESID 24 (T): H 8.106 8.106 7.610 0.496 RESID 25 (D): N 123.567 123.567 127.077 -3.510 RESID 25 (D): HA 4.713 4.713 4.500 0.213 RESID 25 (D): C 176.115 176.115 175.696 0.419 RESID 25 (D): CA 54.341 54.341 54.712 -0.371 RESID 25 (D): CB 40.939 40.939 40.308 0.631 RESID 25 (D): H 8.590 8.590 8.713 -0.123 RESID 26 (L): N 123.589 123.589 126.231 -2.642 RESID 26 (L): HA 4.361 4.361 4.536 -0.175 RESID 26 (L): C 176.463 176.463 175.965 0.498 RESID 26 (L): CA 54.279 54.279 54.415 -0.136 RESID 26 (L): CB 41.150 41.150 42.767 -1.617 RESID 26 (L): H 8.448 8.448 7.985 0.463 RESID 27 (S): N 115.188 115.188 114.746 0.442 RESID 27 (S): HA 4.320 4.320 4.565 -0.245 RESID 27 (S): C 175.108 175.108 174.896 0.212 RESID 27 (S): CA 59.694 59.694 58.539 1.155 RESID 27 (S): CB 64.214 64.214 63.170 1.044 RESID 27 (S): H 8.248 8.248 8.057 0.191 RESID 28 (G): N 111.343 111.343 109.080 2.263 RESID 28 (G): C 174.255 174.255 172.958 1.297 RESID 28 (G): CA 45.416 45.416 44.539 0.877 RESID 28 (G): H 8.568 8.568 7.744 0.824 RESID 29 (D): N 122.959 122.959 122.507 0.452 RESID 29 (D): HA 4.845 4.845 4.639 0.206 RESID 29 (D): C 176.437 176.437 176.149 0.288 RESID 29 (D): CA 54.266 54.266 54.818 -0.552 RESID 29 (D): CB 39.632 39.632 39.943 -0.311 RESID 29 (D): H 8.663 8.663 8.651 0.012 RESID 30 (F): N 121.956 121.956 121.966 -0.010 RESID 30 (F): HA 4.723 4.723 4.565 0.158 RESID 30 (F): C 175.418 175.418 176.064 -0.646 RESID 30 (F): CA 57.743 57.743 57.898 -0.155 RESID 30 (F): CB 40.403 40.403 38.514 1.889 RESID 30 (F): H 8.048 8.048 8.058 -0.010 RESID 31 (L): N 118.664 118.664 120.011 -1.347 RESID 31 (L): HA 3.323 3.323 3.723 -0.400 RESID 31 (L): C 176.455 176.455 177.195 -0.740 RESID 31 (L): CA 57.861 57.861 56.449 1.412 RESID 31 (L): CB 42.167 42.167 41.030 1.137 RESID 31 (L): H 7.525 7.525 7.340 0.185 RESID 32 (D): N 111.809 111.809 116.464 -4.655 RESID 32 (D): HA 5.049 5.049 4.624 0.425 RESID 32 (D): C 175.876 175.876 176.152 -0.276 RESID 32 (D): CA 53.700 53.700 53.216 0.484 RESID 32 (D): CB 41.780 41.780 41.595 0.185 RESID 32 (D): H 8.025 8.025 7.627 0.398 RESID 33 (L): N 122.121 122.121 120.821 1.300 RESID 33 (L): HA 4.333 4.333 4.503 -0.170 RESID 33 (L): C 174.910 174.910 175.724 -0.814 RESID 33 (L): CA 54.333 54.333 54.077 0.256 RESID 33 (L): CB 42.451 42.451 44.006 -1.555 RESID 33 (L): H 7.213 7.213 7.359 -0.146 RESID 34 (R): N 116.262 116.262 117.564 -1.302 RESID 34 (R): HA 4.731 4.731 4.588 0.143 RESID 34 (R): C 180.010 180.010 178.028 1.982 RESID 34 (R): CA 55.394 55.394 55.041 0.353 RESID 34 (R): CB 30.203 30.203 31.607 -1.404 RESID 34 (R): H 8.434 8.434 8.243 0.191 RESID 35 (F): N 122.494 122.494 121.747 0.747 RESID 35 (F): HA 4.368 4.368 4.243 0.125 RESID 35 (F): C 178.684 178.684 177.688 0.996 RESID 35 (F): CA 62.854 62.854 61.991 0.863 RESID 35 (F): CB 38.035 38.035 38.453 -0.418 RESID 35 (F): H 8.372 8.372 8.072 0.300 RESID 36 (E): N 116.928 116.928 119.176 -2.248 RESID 36 (E): HA 4.359 4.359 4.008 0.351 RESID 36 (E): C 178.439 178.439 179.071 -0.632 RESID 36 (E): CA 59.213 59.213 59.600 -0.387 RESID 36 (E): CB 29.371 29.371 29.167 0.204 RESID 36 (E): H 9.628 9.628 8.718 0.910 RESID 37 (D): N 118.437 118.437 120.194 -1.757 RESID 37 (D): HA 4.803 4.803 4.495 0.308 RESID 37 (D): C 177.830 177.830 177.741 0.089 RESID 37 (D): CA 56.451 56.451 56.562 -0.112 RESID 37 (D): CB 41.326 41.326 40.940 0.386 RESID 37 (D): H 7.590 7.590 7.715 -0.125 RESID 38 (I): N 113.604 113.604 114.716 -1.112 RESID 38 (I): HA 4.576 4.576 4.492 0.084 RESID 38 (I): C 176.099 176.099 176.555 -0.456 RESID 38 (I): CA 62.157 62.157 60.998 1.159 RESID 38 (I): CB 38.774 38.774 37.827 0.947 RESID 38 (I): H 7.705 7.705 7.449 0.256 RESID 39 (G): N 106.766 106.766 108.846 -2.080 RESID 39 (G): C 176.099 176.099 173.706 2.393 RESID 39 (G): CA 46.338 46.338 45.623 0.715 RESID 39 (G): H 7.736 7.736 7.707 0.029 RESID 40 (Y): N 121.301 121.301 120.157 1.144 RESID 40 (Y): HA 4.587 4.587 4.559 0.028 RESID 40 (Y): C 174.516 174.516 174.845 -0.329 RESID 40 (Y): CA 58.402 58.402 57.462 0.940 RESID 40 (Y): CB 40.246 40.246 39.865 0.380 RESID 40 (Y): H 7.985 7.985 8.270 -0.285 RESID 41 (D): N 123.242 123.242 124.273 -1.031 RESID 41 (D): HA 4.748 4.748 4.809 -0.061 RESID 41 (D): C 175.766 175.766 176.962 -1.196 RESID 41 (D): CA 52.574 52.574 53.877 -1.303 RESID 41 (D): CB 41.752 41.752 42.329 -0.577 RESID 41 (D): H 8.032 8.032 8.274 -0.242 RESID 42 (S): N 114.147 114.147 115.705 -1.558 RESID 42 (S): HA 4.203 4.203 4.176 0.027 RESID 42 (S): C 175.951 175.951 176.580 -0.629 RESID 42 (S): CA 60.495 60.495 61.079 -0.584 RESID 42 (S): CB 65.773 65.773 62.717 3.056 RESID 43 (L): N 124.030 124.030 122.303 1.727 RESID 43 (L): HA 4.253 4.253 4.046 0.207 RESID 43 (L): C 178.993 178.993 178.132 0.861 RESID 43 (L): CA 58.450 58.450 57.838 0.612 RESID 43 (L): CB 41.124 41.124 41.655 -0.531 RESID 43 (L): H 7.823 7.823 8.060 -0.237 RESID 44 (A): N 123.003 123.003 119.384 3.619 RESID 44 (A): HA 4.292 4.292 4.122 0.170 RESID 44 (A): C 181.850 181.850 179.584 2.266 RESID 44 (A): CA 55.114 55.114 54.350 0.764 RESID 44 (A): CB 18.739 18.739 18.286 0.453 RESID 44 (A): H 8.122 8.122 7.700 0.422 RESID 45 (L): N 120.894 120.894 120.802 0.092 RESID 45 (L): HA 3.889 3.889 3.978 -0.089 RESID 45 (L): C 178.320 178.320 178.525 -0.205 RESID 45 (L): CA 58.231 58.231 57.229 1.002 RESID 45 (L): CB 41.328 41.328 41.981 -0.653 RESID 45 (L): H 8.399 8.399 7.661 0.738 RESID 46 (M): N 119.837 119.837 118.096 1.741 RESID 46 (M): HA 4.195 4.195 3.889 0.306 RESID 46 (M): C 179.596 179.596 178.330 1.266 RESID 46 (M): CA 58.925 58.925 59.602 -0.677 RESID 46 (M): CB 32.262 32.262 32.035 0.227 RESID 46 (M): H 8.240 8.240 8.417 -0.177 RESID 47 (E): N 120.516 120.516 118.306 2.210 RESID 47 (E): HA 4.196 4.196 4.054 0.142 RESID 47 (E): C 179.213 179.213 179.339 -0.126 RESID 47 (E): CA 59.435 59.435 59.278 0.157 RESID 47 (E): CB 29.094 29.094 29.049 0.045 RESID 47 (E): H 8.460 8.460 8.061 0.399 RESID 48 (T): N 118.558 118.558 116.643 1.915 RESID 48 (T): HA 3.939 3.939 3.998 -0.059 RESID 48 (T): C 176.261 176.261 176.328 -0.067 RESID 48 (T): CA 67.890 67.890 66.362 1.528 RESID 48 (T): CB 68.201 68.201 68.764 -0.563 RESID 48 (T): H 8.292 8.292 7.547 0.745 RESID 49 (A): N 123.758 123.758 123.084 0.674 RESID 49 (A): HA 3.923 3.923 4.044 -0.121 RESID 49 (A): C 178.716 178.716 179.261 -0.545 RESID 49 (A): CA 56.172 56.172 54.902 1.270 RESID 49 (A): CB 17.592 17.592 18.189 -0.597 RESID 49 (A): H 8.701 8.701 7.925 0.776 RESID 50 (A): N 119.554 119.554 120.075 -0.521 RESID 50 (A): HA 4.260 4.260 4.336 -0.076 RESID 50 (A): C 181.260 181.260 179.457 1.803 RESID 50 (A): CA 55.470 55.470 54.738 0.732 RESID 50 (A): CB 18.200 18.200 18.479 -0.279 RESID 50 (A): H 8.186 8.186 8.504 -0.318 RESID 51 (R): N 119.700 119.700 117.720 1.980 RESID 51 (R): HA 4.238 4.238 4.135 0.103 RESID 51 (R): C 179.596 179.596 178.769 0.827 RESID 51 (R): CA 59.234 59.234 58.214 1.020 RESID 51 (R): CB 30.561 30.561 29.583 0.978 RESID 51 (R): H 8.148 8.148 7.758 0.390 RESID 52 (L): N 120.257 120.257 120.545 -0.288 RESID 52 (L): HA 4.313 4.313 4.186 0.127 RESID 52 (L): C 179.220 179.220 179.009 0.211 RESID 52 (L): CA 58.230 58.230 57.715 0.515 RESID 52 (L): CB 42.589 42.589 41.566 1.024 RESID 52 (L): H 8.461 8.461 7.593 0.868 RESID 53 (E): N 119.122 119.122 120.120 -0.998 RESID 53 (E): HA 4.114 4.114 3.995 0.119 RESID 53 (E): C 179.290 179.290 179.602 -0.312 RESID 53 (E): CA 60.110 60.110 59.946 0.164 RESID 53 (E): CB 29.130 29.130 29.424 -0.294 RESID 53 (E): H 8.879 8.879 8.591 0.288 RESID 54 (S): N 112.922 112.922 114.647 -1.725 RESID 54 (S): HA 4.382 4.382 4.281 0.101 RESID 54 (S): C 176.971 176.971 175.592 1.379 RESID 54 (S): CA 61.234 61.234 61.645 -0.411 RESID 54 (S): CB 63.087 63.087 63.120 -0.033 RESID 54 (S): H 8.072 8.072 8.130 -0.058 RESID 55 (R): N 120.579 120.579 120.176 0.403 RESID 55 (R): HA 4.093 4.093 4.050 0.043 RESID 55 (R): C 177.858 177.858 177.692 0.166 RESID 55 (R): CA 58.856 58.856 58.462 0.394 RESID 55 (R): CB 30.834 30.834 30.554 0.280 RESID 55 (R): H 8.170 8.170 7.681 0.489 RESID 56 (Y): N 113.335 113.335 115.492 -2.157 RESID 56 (Y): HA 4.696 4.696 4.628 0.068 RESID 56 (Y): C 175.981 175.981 175.996 -0.015 RESID 56 (Y): CA 58.944 58.944 58.629 0.315 RESID 56 (Y): CB 39.341 39.341 39.497 -0.156 RESID 56 (Y): H 8.063 8.063 7.806 0.257 RESID 57 (G): N 109.507 109.507 108.382 1.125 RESID 57 (G): C 174.616 174.616 173.873 0.743 RESID 57 (G): CA 47.315 47.315 45.114 2.201 RESID 57 (G): H 7.946 7.946 8.224 -0.278 RESID 58 (V): N 112.695 112.695 116.714 -4.019 RESID 58 (V): HA 4.648 4.648 4.563 0.085 RESID 58 (V): C 174.098 174.098 173.982 0.116 RESID 58 (V): CA 59.427 59.427 59.785 -0.358 RESID 58 (V): CB 34.672 34.672 33.827 0.845 RESID 58 (V): H 7.500 7.500 7.689 -0.189 RESID 59 (S): N 117.143 117.143 114.416 2.727 RESID 59 (S): HA 4.812 4.812 5.037 -0.225 RESID 59 (S): C 173.610 173.610 173.978 -0.368 RESID 59 (S): CA 56.928 56.928 57.215 -0.287 RESID 59 (S): CB 64.255 64.255 65.554 -1.299 RESID 59 (S): H 8.480 8.480 8.033 0.447 RESID 60 (I): N 125.672 125.672 126.912 -1.240 RESID 60 (I): HA 4.594 4.594 4.363 0.231 RESID 60 (I): CA 57.845 57.845 57.537 0.308 RESID 60 (I): CB 39.892 39.892 37.235 2.657 RESID 60 (I): H 8.243 8.243 9.377 -1.134 RESID 61 (P): HA 4.542 4.542 4.609 -0.067 RESID 61 (P): C 177.212 177.212 177.806 -0.594 RESID 61 (P): CA 63.301 63.301 62.438 0.863 RESID 61 (P): CB 32.700 32.700 32.312 0.388 RESID 62 (D): N 122.080 122.080 124.373 -2.293 RESID 62 (D): HA 4.447 4.447 4.184 0.263 RESID 62 (D): C 177.266 177.266 178.032 -0.766 RESID 62 (D): CA 56.794 56.794 57.548 -0.754 RESID 62 (D): CB 40.598 40.598 40.440 0.158 RESID 62 (D): H 8.739 8.739 8.775 -0.036 RESID 63 (D): N 116.637 116.637 118.901 -2.264 RESID 63 (D): HA 4.536 4.536 4.450 0.086 RESID 63 (D): C 177.138 177.138 177.931 -0.793 RESID 63 (D): CA 54.719 54.719 56.160 -1.442 RESID 63 (D): CB 39.679 39.679 40.833 -1.154 RESID 63 (D): H 8.542 8.542 8.630 -0.088 RESID 64 (V): N 118.521 118.521 119.351 -0.830 RESID 64 (V): HA 3.885 3.885 3.912 -0.027 RESID 64 (V): C 177.138 177.138 177.337 -0.199 RESID 64 (V): CA 64.438 64.438 64.093 0.345 RESID 64 (V): CB 32.334 32.334 32.226 0.108 RESID 64 (V): H 7.442 7.442 7.378 0.064 RESID 65 (A): N 122.937 122.937 123.289 -0.352 RESID 65 (A): HA 4.019 4.019 4.086 -0.067 RESID 65 (A): C 178.120 178.120 179.040 -0.920 RESID 65 (A): CA 54.601 54.601 55.106 -0.505 RESID 65 (A): CB 18.562 18.562 18.383 0.179 RESID 65 (A): H 8.178 8.178 8.053 0.125 RESID 66 (G): N 102.206 102.206 103.519 -1.313 RESID 66 (G): C 174.236 174.236 174.188 0.048 RESID 66 (G): CA 45.774 45.774 44.815 0.959 RESID 66 (G): H 8.044 8.044 8.432 -0.388 RESID 67 (R): N 117.369 117.369 119.256 -1.887 RESID 67 (R): HA 4.598 4.598 4.586 0.012 RESID 67 (R): C 176.280 176.280 175.497 0.783 RESID 67 (R): CA 55.833 55.833 55.462 0.371 RESID 67 (R): CB 31.786 31.786 31.569 0.217 RESID 67 (R): H 7.648 7.648 7.766 -0.118 RESID 68 (V): N 116.597 116.597 118.074 -1.477 RESID 68 (V): HA 4.430 4.430 4.471 -0.041 RESID 68 (V): C 175.025 175.025 175.462 -0.437 RESID 68 (V): CA 61.764 61.764 61.267 0.497 RESID 68 (V): CB 33.350 33.350 32.435 0.915 RESID 68 (V): H 7.545 7.545 7.466 0.079 RESID 69 (D): N 120.888 120.888 124.692 -3.804 RESID 69 (D): HA 5.290 5.290 5.016 0.274 RESID 69 (D): C 176.162 176.162 176.007 0.155 RESID 69 (D): CA 55.378 55.378 54.832 0.546 RESID 69 (D): CB 43.861 43.861 43.450 0.411 RESID 69 (D): H 9.059 9.059 9.509 -0.450 RESID 70 (T): N 108.220 108.220 111.850 -3.630 RESID 70 (T): HA 4.946 4.946 4.928 0.018 RESID 70 (T): CA 57.688 57.688 58.117 -0.429 RESID 70 (T): CB 71.200 71.200 71.059 0.141 RESID 70 (T): H 7.454 7.454 8.371 -0.917 RESID 71 (P): HA 4.223 4.223 4.418 -0.195 RESID 71 (P): C 177.322 177.322 177.894 -0.572 RESID 71 (P): CA 65.754 65.754 65.189 0.565 RESID 71 (P): CB 32.774 32.774 31.763 1.011 RESID 72 (R): N 117.563 117.563 118.691 -1.128 RESID 72 (R): HA 3.609 3.609 3.896 -0.287 RESID 72 (R): C 177.718 177.718 177.971 -0.253 RESID 72 (R): CA 60.156 60.156 59.786 0.370 RESID 72 (R): CB 30.532 30.532 29.980 0.552 RESID 72 (R): H 9.024 9.024 7.728 1.296 RESID 73 (E): N 116.378 116.378 119.345 -2.967 RESID 73 (E): HA 4.237 4.237 4.289 -0.052 RESID 73 (E): C 179.996 179.996 179.169 0.827 RESID 73 (E): CA 58.893 58.893 58.849 0.044 RESID 73 (E): CB 29.721 29.721 29.373 0.348 RESID 73 (E): H 7.831 7.831 7.747 0.084 RESID 74 (L): N 120.607 120.607 121.324 -0.717 RESID 74 (L): HA 4.272 4.272 4.166 0.106 RESID 74 (L): C 177.033 177.033 178.471 -1.438 RESID 74 (L): CA 58.208 58.208 57.852 0.356 RESID 74 (L): CB 42.252 42.252 42.022 0.230 RESID 74 (L): H 7.764 7.764 7.467 0.297 RESID 75 (L): N 120.986 120.986 120.973 0.013 RESID 75 (L): HA 3.882 3.882 3.914 -0.032 RESID 75 (L): C 178.091 178.091 177.923 0.168 RESID 75 (L): CA 58.433 58.433 58.536 -0.103 RESID 75 (L): CB 42.313 42.313 41.610 0.703 RESID 75 (L): H 8.725 8.725 7.898 0.827 RESID 76 (D): N 117.485 117.485 119.883 -2.398 RESID 76 (D): HA 4.473 4.473 4.243 0.230 RESID 76 (D): C 179.996 179.996 179.062 0.934 RESID 76 (D): CA 57.337 57.337 57.872 -0.535 RESID 76 (D): CB 39.834 39.834 40.471 -0.637 RESID 76 (D): H 8.664 8.664 8.382 0.282 RESID 77 (L): N 122.846 122.846 120.714 2.132 RESID 77 (L): HA 4.275 4.275 3.965 0.310 RESID 77 (L): C 179.837 179.837 178.712 1.125 RESID 77 (L): CA 58.235 58.235 58.134 0.101 RESID 77 (L): CB 42.736 42.736 42.117 0.619 RESID 77 (L): H 7.977 7.977 8.222 -0.245 RESID 78 (I): N 119.793 119.793 118.907 0.886 RESID 78 (I): HA 3.740 3.740 3.577 0.163 RESID 78 (I): C 177.681 177.681 177.870 -0.189 RESID 78 (I): CA 64.715 64.715 65.378 -0.663 RESID 78 (I): CB 37.440 37.440 37.683 -0.243 RESID 78 (I): H 8.303 8.303 7.570 0.733 RESID 79 (N): N 107.820 107.820 118.492 -10.672 RESID 79 (N): HA 4.900 4.900 4.344 0.556 RESID 79 (N): C 179.380 179.380 178.177 1.203 RESID 79 (N): CA 55.417 55.417 56.412 -0.995 RESID 79 (N): CB 37.201 37.201 38.225 -1.024 RESID 79 (N): H 8.873 8.873 8.630 0.243 RESID 80 (G): N 109.976 109.976 107.254 2.722 RESID 80 (G): C 175.704 175.704 175.197 0.507 RESID 80 (G): CA 47.052 47.052 46.195 0.857 RESID 80 (G): H 8.383 8.383 8.370 0.013 RESID 81 (A): N 124.020 124.020 124.443 -0.423 RESID 81 (A): HA 4.452 4.452 4.136 0.316 RESID 81 (A): C 180.467 180.467 180.241 0.226 RESID 81 (A): CA 54.255 54.255 54.316 -0.061 RESID 81 (A): CB 18.615 18.615 18.213 0.402 RESID 81 (A): H 7.620 7.620 7.925 -0.305 RESID 82 (L): N 119.821 119.821 119.453 0.368 RESID 82 (L): HA 4.223 4.223 3.945 0.278 RESID 82 (L): C 178.768 178.768 178.179 0.589 RESID 82 (L): CA 56.948 56.948 57.725 -0.777 RESID 82 (L): CB 42.595 42.595 41.595 1.000 RESID 82 (L): H 8.273 8.273 8.239 0.034 RESID 83 (A): N 121.346 121.346 117.480 3.866 RESID 83 (A): HA 4.283 4.283 4.239 0.044 RESID 83 (A): C 178.632 178.632 178.423 0.209 RESID 83 (A): CA 53.920 53.920 53.408 0.512 RESID 83 (A): CB 18.994 18.994 18.212 0.781 RESID 83 (A): H 7.964 7.964 7.484 0.480 RESID 84 (E): N 117.086 117.086 118.538 -1.452 RESID 84 (E): HA 4.382 4.382 4.284 0.098 RESID 84 (E): C 176.261 176.261 176.581 -0.320 RESID 84 (E): CA 56.611 56.611 56.970 -0.359 RESID 84 (E): CB 29.936 29.936 29.846 0.090 RESID 84 (E): H 7.761 7.761 7.666 0.095 RESID 85 (A): N 124.161 124.161 121.025 3.136 RESID 85 (A): HA 4.489 4.489 4.546 -0.057 RESID 85 (A): C 176.530 176.530 176.676 -0.146 RESID 85 (A): CA 52.626 52.626 52.393 0.233 RESID 85 (A): CB 19.492 19.492 20.598 -1.106 RESID 85 (A): H 7.840 7.840 7.525 0.315 N HA C CA CB H RESID 3 (T): -4.941 0.179 -0.778 0.407 1.261 0.116 RESID 4 (L): -2.010 0.128 1.080 -0.041 -0.191 0.202 RESID 5 (L): 4.067 -0.109 1.741 1.743 -0.587 1.444 RESID 6 (T): 4.006 0.073 0.399 0.354 1.625 -0.399 RESID 7 (T): 1.039 -0.188 0.467 0.216 -0.043 0.430 RESID 8 (D): 0.179 0.092 0.707 -0.740 0.686 -0.346 RESID 9 (D): -0.126 0.073 1.010 0.362 0.791 -0.184 RESID 10 (L): 0.079 0.049 -0.673 0.149 0.028 0.440 RESID 11 (R): 1.608 -0.240 -1.084 1.443 1.123 0.244 RESID 12 (R): -3.796 0.037 0.086 0.405 0.286 0.104 RESID 13 (A): -2.315 0.190 0.386 0.321 0.228 -0.068 RESID 14 (L): 0.611 0.235 2.174 0.652 -0.431 0.438 RESID 15 (V): 1.191 0.126 0.864 0.603 1.166 0.919 RESID 16 (E): -0.128 0.162 0.051 -0.366 0.557 0.607 RESID 17 (S): 1.592 0.226 -1.241 -0.137 0.732 0.031 RESID 18 (A): -1.120 -0.064 0.189 -0.356 0.065 0.307 RESID 19 (G): 1.208 ----- 0.670 0.543 ----- 0.394 RESID 20 (E): -1.150 0.196 0.410 -1.054 -0.063 -0.125 RESID 21 (T): 3.514 0.030 0.502 0.902 -0.950 0.589 RESID 22 (D): -0.022 0.097 0.226 -0.012 1.306 -0.050 RESID 23 (G): -1.557 ----- 0.105 -0.169 ----- 0.268 RESID 24 (T): 1.643 -0.094 0.439 2.239 0.014 0.496 RESID 25 (D): -3.510 0.213 0.419 -0.371 0.631 -0.123 RESID 26 (L): -2.642 -0.175 0.498 -0.136 -1.617 0.463 RESID 27 (S): 0.442 -0.245 0.212 1.155 1.044 0.191 RESID 28 (G): 2.263 ----- 1.297 0.877 ----- 0.824 RESID 29 (D): 0.452 0.206 0.288 -0.552 -0.311 0.012 RESID 30 (F): -0.010 0.158 -0.646 -0.155 1.889 -0.010 RESID 31 (L): -1.347 -0.400 -0.740 1.412 1.137 0.185 RESID 32 (D): -4.655 0.425 -0.276 0.484 0.185 0.398 RESID 33 (L): 1.300 -0.170 -0.814 0.256 -1.555 -0.146 RESID 34 (R): -1.302 0.143 1.982 0.353 -1.404 0.191 RESID 35 (F): 0.747 0.125 0.996 0.863 -0.418 0.300 RESID 36 (E): -2.248 0.351 -0.632 -0.387 0.204 0.910 RESID 37 (D): -1.757 0.308 0.089 -0.112 0.386 -0.125 RESID 38 (I): -1.112 0.084 -0.456 1.159 0.947 0.256 RESID 39 (G): -2.080 ----- 2.393 0.715 ----- 0.029 RESID 40 (Y): 1.144 0.028 -0.329 0.940 0.380 -0.285 RESID 41 (D): -1.031 -0.061 -1.196 -1.303 -0.577 -0.242 RESID 42 (S): -1.558 0.027 -0.629 -0.584 3.056 ----- RESID 43 (L): 1.727 0.207 0.861 0.612 -0.531 -0.237 RESID 44 (A): 3.619 0.170 2.266 0.764 0.453 0.422 RESID 45 (L): 0.092 -0.089 -0.205 1.002 -0.653 0.738 RESID 46 (M): 1.741 0.306 1.266 -0.677 0.227 -0.177 RESID 47 (E): 2.210 0.142 -0.126 0.157 0.045 0.399 RESID 48 (T): 1.915 -0.059 -0.067 1.528 -0.563 0.745 RESID 49 (A): 0.674 -0.121 -0.545 1.270 -0.597 0.776 RESID 50 (A): -0.521 -0.076 1.803 0.732 -0.279 -0.318 RESID 51 (R): 1.980 0.103 0.827 1.020 0.978 0.390 RESID 52 (L): -0.288 0.127 0.211 0.515 1.024 0.868 RESID 53 (E): -0.998 0.119 -0.312 0.164 -0.294 0.288 RESID 54 (S): -1.725 0.101 1.379 -0.411 -0.033 -0.058 RESID 55 (R): 0.403 0.043 0.166 0.394 0.280 0.489 RESID 56 (Y): -2.157 0.068 -0.015 0.315 -0.156 0.257 RESID 57 (G): 1.125 ----- 0.743 2.201 ----- -0.278 RESID 58 (V): -4.019 0.085 0.116 -0.358 0.845 -0.189 RESID 59 (S): 2.727 -0.225 -0.368 -0.287 -1.299 0.447 RESID 60 (I): -1.240 0.231 ----- 0.308 2.657 -1.134 RESID 61 (P): ----- -0.067 -0.594 0.863 0.388 ----- RESID 62 (D): -2.293 0.263 -0.766 -0.754 0.158 -0.036 RESID 63 (D): -2.264 0.086 -0.793 -1.442 -1.154 -0.088 RESID 64 (V): -0.830 -0.027 -0.199 0.345 0.108 0.064 RESID 65 (A): -0.352 -0.067 -0.920 -0.505 0.179 0.125 RESID 66 (G): -1.313 ----- 0.048 0.959 ----- -0.388 RESID 67 (R): -1.887 0.012 0.783 0.371 0.217 -0.118 RESID 68 (V): -1.477 -0.041 -0.437 0.497 0.915 0.079 RESID 69 (D): -3.804 0.274 0.155 0.546 0.411 -0.450 RESID 70 (T): -3.630 0.018 ----- -0.429 0.141 -0.917 RESID 71 (P): ----- -0.195 -0.572 0.565 1.011 ----- RESID 72 (R): -1.128 -0.287 -0.253 0.370 0.552 1.296 RESID 73 (E): -2.967 -0.052 0.827 0.044 0.348 0.084 RESID 74 (L): -0.717 0.106 -1.438 0.356 0.230 0.297 RESID 75 (L): 0.013 -0.032 0.168 -0.103 0.703 0.827 RESID 76 (D): -2.398 0.230 0.934 -0.535 -0.637 0.282 RESID 77 (L): 2.132 0.310 1.125 0.101 0.619 -0.245 RESID 78 (I): 0.886 0.163 -0.189 -0.663 -0.243 0.733 RESID 79 (N): -10.672 0.556 1.203 -0.995 -1.024 0.243 RESID 80 (G): 2.722 ----- 0.507 0.857 ----- 0.013 RESID 81 (A): -0.423 0.316 0.226 -0.061 0.402 -0.305 RESID 82 (L): 0.368 0.278 0.589 -0.777 1.000 0.034 RESID 83 (A): 3.866 0.044 0.209 0.512 0.781 0.480 RESID 84 (E): -1.452 0.098 -0.320 -0.359 0.090 0.095 RESID 85 (A): 3.136 -0.057 -0.146 0.233 -1.106 0.315 DATA CS_STAT_INFO N RMS: 2.396 ppm Count: 81 Average Difference: 0.377 +/- 2.381 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 91 Average Difference: -0.086 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 0.948 ppm Count: 82 Average Difference: -0.177 +/- 0.937 ppm DATA CS_STAT_INFO CA RMS: 0.764 ppm Count: 84 Average Difference: -0.258 +/- 0.724 ppm DATA CS_STAT_INFO CB RMS: 0.883 ppm Count: 77 Average Difference: -0.240 +/- 0.856 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 80 Average Difference: -0.182 +/- 0.435 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.280 4.280 4.688 -0.408 RESID 2 (A): C 173.689 173.689 177.007 -3.318 RESID 2 (A): CA 52.026 52.026 51.743 0.283 RESID 2 (A): CB 20.087 20.087 19.115 0.972 RESID 3 (T): N 117.470 117.470 119.850 -2.380 RESID 3 (T): HA 4.386 4.386 4.483 -0.097 RESID 3 (T): C 172.917 172.917 173.335 -0.418 RESID 3 (T): CA 62.723 62.723 61.925 0.798 RESID 3 (T): CB 69.857 69.857 69.771 0.086 RESID 3 (T): H 8.666 8.666 8.433 0.233 RESID 4 (L): N 124.455 124.455 125.628 -1.173 RESID 4 (L): HA 4.360 4.360 4.328 0.032 RESID 4 (L): C 177.201 177.201 176.470 0.731 RESID 4 (L): CA 54.852 54.852 53.792 1.060 RESID 4 (L): CB 42.706 42.706 42.576 0.130 RESID 4 (L): H 8.154 8.154 8.387 -0.233 RESID 5 (L): N 124.433 124.433 121.798 2.635 RESID 5 (L): HA 4.544 4.544 4.657 -0.113 RESID 5 (L): C 177.915 177.915 176.533 1.382 RESID 5 (L): CA 55.376 55.376 54.472 0.904 RESID 5 (L): CB 42.862 42.862 42.659 0.203 RESID 5 (L): H 9.421 9.421 7.995 1.426 RESID 6 (T): N 114.654 114.654 113.495 1.159 RESID 6 (T): HA 4.795 4.795 4.621 0.174 RESID 6 (T): C 175.951 175.951 175.264 0.687 RESID 6 (T): CA 60.542 60.542 60.233 0.309 RESID 6 (T): CB 72.503 72.503 70.432 2.071 RESID 6 (T): H 9.044 9.044 8.190 0.854 RESID 7 (T): N 115.400 115.400 115.025 0.375 RESID 7 (T): HA 3.865 3.865 4.050 -0.185 RESID 7 (T): C 176.562 176.562 176.233 0.329 RESID 7 (T): CA 67.278 67.278 67.033 0.245 RESID 7 (T): CB 68.436 68.436 68.556 -0.120 RESID 7 (T): H 8.840 8.840 8.477 0.363 RESID 8 (D): N 119.982 119.982 120.301 -0.319 RESID 8 (D): HA 4.618 4.618 4.385 0.233 RESID 8 (D): C 178.508 178.508 177.949 0.559 RESID 8 (D): CA 57.797 57.797 58.851 -1.054 RESID 8 (D): CB 41.334 41.334 40.417 0.917 RESID 8 (D): H 8.239 8.239 8.584 -0.345 RESID 9 (D): N 120.252 120.252 120.463 -0.211 RESID 9 (D): HA 4.543 4.543 4.460 0.083 RESID 9 (D): C 179.377 179.377 178.047 1.330 RESID 9 (D): CA 57.690 57.690 57.094 0.595 RESID 9 (D): CB 41.697 41.697 41.231 0.466 RESID 9 (D): H 7.891 7.891 7.556 0.335 RESID 10 (L): N 121.161 121.161 121.898 -0.737 RESID 10 (L): HA 4.205 4.205 4.067 0.138 RESID 10 (L): C 177.462 177.462 178.575 -1.113 RESID 10 (L): CA 57.960 57.960 58.012 -0.052 RESID 10 (L): CB 42.043 42.043 42.038 0.004 RESID 10 (L): H 8.047 8.047 8.114 -0.067 RESID 11 (R): N 119.706 119.706 118.484 1.222 RESID 11 (R): HA 3.551 3.551 3.670 -0.119 RESID 11 (R): C 177.728 177.728 178.549 -0.821 RESID 11 (R): CA 60.583 60.583 59.452 1.131 RESID 11 (R): CB 30.595 30.595 29.965 0.630 RESID 11 (R): H 8.827 8.827 8.356 0.471 RESID 12 (R): N 115.595 115.595 119.589 -3.994 RESID 12 (R): HA 4.028 4.028 4.109 -0.081 RESID 12 (R): C 178.374 178.374 178.426 -0.052 RESID 12 (R): CA 59.735 59.735 58.917 0.818 RESID 12 (R): CB 30.436 30.436 30.327 0.109 RESID 12 (R): H 8.017 8.017 7.664 0.353 RESID 13 (A): N 119.879 119.879 122.460 -2.581 RESID 13 (A): HA 4.376 4.376 4.317 0.059 RESID 13 (A): C 180.021 180.021 179.802 0.219 RESID 13 (A): CA 55.034 55.034 54.955 0.079 RESID 13 (A): CB 18.637 18.637 18.319 0.318 RESID 13 (A): H 7.718 7.718 8.572 -0.854 RESID 14 (L): N 119.118 119.118 118.790 0.328 RESID 14 (L): HA 4.370 4.370 4.106 0.264 RESID 14 (L): C 180.305 180.305 178.518 1.787 RESID 14 (L): CA 57.631 57.631 57.884 -0.253 RESID 14 (L): CB 41.789 41.789 41.904 -0.115 RESID 14 (L): H 8.381 8.381 7.649 0.732 RESID 15 (V): N 120.187 120.187 118.477 1.710 RESID 15 (V): HA 3.923 3.923 3.759 0.164 RESID 15 (V): C 178.980 178.980 178.229 0.751 RESID 15 (V): CA 65.976 65.976 66.096 -0.120 RESID 15 (V): CB 32.062 32.062 31.580 0.482 RESID 15 (V): H 8.465 8.465 7.245 1.220 RESID 16 (E): N 119.725 119.725 118.803 0.922 RESID 16 (E): HA 4.206 4.206 4.034 0.172 RESID 16 (E): C 178.468 178.468 178.081 0.387 RESID 16 (E): CA 58.858 58.858 59.215 -0.357 RESID 16 (E): CB 29.824 29.824 29.081 0.743 RESID 16 (E): H 8.244 8.244 8.288 -0.044 RESID 17 (S): N 113.737 113.737 114.636 -0.899 RESID 17 (S): HA 4.559 4.559 4.319 0.240 RESID 17 (S): C 174.220 174.220 176.105 -1.885 RESID 17 (S): CA 59.836 59.836 60.190 -0.354 RESID 17 (S): CB 64.116 64.116 63.318 0.798 RESID 17 (S): H 7.801 7.801 7.495 0.306 RESID 18 (A): N 123.111 123.111 122.194 0.917 RESID 18 (A): HA 4.358 4.358 4.151 0.207 RESID 18 (A): C 178.204 178.204 178.280 -0.076 RESID 18 (A): CA 52.997 52.997 53.942 -0.945 RESID 18 (A): CB 19.943 19.943 19.426 0.517 RESID 18 (A): H 7.840 7.840 7.491 0.349 RESID 19 (G): N 107.422 107.422 107.888 -0.466 RESID 19 (G): C 174.345 174.345 175.957 -1.612 RESID 19 (G): CA 45.614 45.614 46.728 -1.115 RESID 19 (G): H 8.241 8.241 8.534 -0.293 RESID 20 (E): N 120.167 120.167 123.875 -3.708 RESID 20 (E): HA 4.476 4.476 4.344 0.132 RESID 20 (E): C 176.751 176.751 177.391 -0.640 RESID 20 (E): CA 56.694 56.694 57.080 -0.386 RESID 20 (E): CB 29.981 29.981 30.034 -0.053 RESID 20 (E): H 8.465 8.465 8.191 0.274 RESID 21 (T): N 113.985 113.985 118.485 -4.500 RESID 21 (T): HA 4.506 4.506 4.304 0.202 RESID 21 (T): C 174.502 174.502 173.304 1.198 RESID 21 (T): CA 61.751 61.751 61.843 -0.092 RESID 21 (T): CB 70.068 70.068 68.507 1.561 RESID 21 (T): H 8.249 8.249 7.322 0.927 RESID 22 (D): N 122.104 122.104 126.226 -4.122 RESID 22 (D): HA 4.724 4.724 4.442 0.282 RESID 22 (D): C 176.791 176.791 176.701 0.090 RESID 22 (D): CA 54.670 54.670 54.654 0.016 RESID 22 (D): CB 40.849 40.849 41.548 -0.699 RESID 22 (D): H 8.485 8.485 7.942 0.543 RESID 23 (G): N 109.344 109.344 113.264 -3.920 RESID 23 (G): C 174.744 174.744 173.900 0.844 RESID 23 (G): CA 45.807 45.807 44.792 1.015 RESID 23 (G): H 8.489 8.489 8.322 0.167 RESID 24 (T): N 115.594 115.594 115.044 0.550 RESID 24 (T): HA 4.332 4.332 3.939 0.393 RESID 24 (T): C 174.200 174.200 173.587 0.613 RESID 24 (T): CA 62.961 62.961 63.083 -0.122 RESID 24 (T): CB 69.827 69.827 68.421 1.405 RESID 24 (T): H 8.106 8.106 7.973 0.133 RESID 25 (D): N 123.567 123.567 122.336 1.231 RESID 25 (D): HA 4.713 4.713 4.881 -0.168 RESID 25 (D): C 176.115 176.115 175.483 0.632 RESID 25 (D): CA 54.341 54.341 53.488 0.853 RESID 25 (D): CB 40.939 40.939 41.113 -0.174 RESID 25 (D): H 8.590 8.590 8.490 0.100 RESID 26 (L): N 123.589 123.589 120.886 2.703 RESID 26 (L): HA 4.361 4.361 5.171 -0.810 RESID 26 (L): C 176.463 176.463 176.565 -0.102 RESID 26 (L): CA 54.279 54.279 53.406 0.874 RESID 26 (L): CB 41.150 41.150 41.293 -0.143 RESID 26 (L): H 8.448 8.448 8.016 0.432 RESID 27 (S): N 115.188 115.188 118.298 -3.110 RESID 27 (S): HA 4.320 4.320 4.183 0.137 RESID 27 (S): C 175.108 175.108 176.467 -1.359 RESID 27 (S): CA 59.694 59.694 62.672 -2.978 RESID 27 (S): CB 64.214 64.214 63.323 0.891 RESID 27 (S): H 8.248 8.248 7.779 0.469 RESID 28 (G): N 111.343 111.343 106.589 4.754 RESID 28 (G): C 174.255 174.255 173.910 0.345 RESID 28 (G): CA 45.416 45.416 44.957 0.459 RESID 28 (G): H 8.568 8.568 8.803 -0.235 RESID 29 (D): N 122.959 122.959 118.661 4.298 RESID 29 (D): HA 4.845 4.845 4.820 0.025 RESID 29 (D): C 176.437 176.437 174.599 1.838 RESID 29 (D): CA 54.266 54.266 53.750 0.516 RESID 29 (D): CB 39.632 39.632 42.974 -3.342 RESID 29 (D): H 8.663 8.663 7.958 0.705 RESID 30 (F): N 121.956 121.956 115.024 6.932 RESID 30 (F): HA 4.723 4.723 4.716 0.007 RESID 30 (F): C 175.418 175.418 173.975 1.443 RESID 30 (F): CA 57.743 57.743 57.090 0.653 RESID 30 (F): CB 40.403 40.403 38.614 1.789 RESID 30 (F): H 8.048 8.048 8.134 -0.086 RESID 31 (L): N 118.664 118.664 119.832 -1.168 RESID 31 (L): HA 3.323 3.323 3.804 -0.481 RESID 31 (L): C 176.455 176.455 177.459 -1.004 RESID 31 (L): CA 57.861 57.861 56.483 1.378 RESID 31 (L): CB 42.167 42.167 41.930 0.237 RESID 31 (L): H 7.525 7.525 7.505 0.020 RESID 32 (D): N 111.809 111.809 116.417 -4.608 RESID 32 (D): HA 5.049 5.049 4.586 0.463 RESID 32 (D): C 175.876 175.876 175.374 0.502 RESID 32 (D): CA 53.700 53.700 54.506 -0.806 RESID 32 (D): CB 41.780 41.780 41.647 0.133 RESID 32 (D): H 8.025 8.025 8.329 -0.304 RESID 33 (L): N 122.121 122.121 121.529 0.592 RESID 33 (L): HA 4.333 4.333 4.285 0.048 RESID 33 (L): C 174.910 174.910 176.448 -1.538 RESID 33 (L): CA 54.333 54.333 54.577 -0.244 RESID 33 (L): CB 42.451 42.451 42.239 0.213 RESID 33 (L): H 7.213 7.213 7.521 -0.308 RESID 34 (R): N 116.262 116.262 120.920 -4.658 RESID 34 (R): HA 4.731 4.731 4.193 0.538 RESID 34 (R): C 180.010 180.010 177.466 2.544 RESID 34 (R): CA 55.394 55.394 55.624 -0.230 RESID 34 (R): CB 30.203 30.203 31.130 -0.927 RESID 34 (R): H 8.434 8.434 8.525 -0.091 RESID 35 (F): N 122.494 122.494 122.386 0.108 RESID 35 (F): HA 4.368 4.368 4.091 0.277 RESID 35 (F): C 178.684 178.684 177.750 0.934 RESID 35 (F): CA 62.854 62.854 63.249 -0.395 RESID 35 (F): CB 38.035 38.035 38.481 -0.446 RESID 35 (F): H 8.372 8.372 8.767 -0.395 RESID 36 (E): N 116.928 116.928 117.312 -0.384 RESID 36 (E): HA 4.359 4.359 4.231 0.128 RESID 36 (E): C 178.439 178.439 178.889 -0.450 RESID 36 (E): CA 59.213 59.213 58.608 0.606 RESID 36 (E): CB 29.371 29.371 29.012 0.358 RESID 36 (E): H 9.628 9.628 8.702 0.926 RESID 37 (D): N 118.437 118.437 122.104 -3.667 RESID 37 (D): HA 4.803 4.803 4.519 0.284 RESID 37 (D): C 177.830 177.830 177.767 0.063 RESID 37 (D): CA 56.451 56.451 56.338 0.113 RESID 37 (D): CB 41.326 41.326 41.120 0.206 RESID 37 (D): H 7.590 7.590 7.798 -0.208 RESID 38 (I): N 113.604 113.604 112.480 1.124 RESID 38 (I): HA 4.576 4.576 4.601 -0.025 RESID 38 (I): C 176.099 176.099 176.287 -0.188 RESID 38 (I): CA 62.157 62.157 61.017 1.140 RESID 38 (I): CB 38.774 38.774 37.460 1.314 RESID 38 (I): H 7.705 7.705 7.661 0.044 RESID 39 (G): N 106.766 106.766 108.820 -2.054 RESID 39 (G): C 176.099 176.099 173.881 2.218 RESID 39 (G): CA 46.338 46.338 45.377 0.961 RESID 39 (G): H 7.736 7.736 7.629 0.107 RESID 40 (Y): N 121.301 121.301 119.569 1.732 RESID 40 (Y): HA 4.587 4.587 4.699 -0.112 RESID 40 (Y): C 174.516 174.516 174.614 -0.098 RESID 40 (Y): CA 58.402 58.402 57.443 0.959 RESID 40 (Y): CB 40.246 40.246 40.526 -0.280 RESID 40 (Y): H 7.985 7.985 8.102 -0.117 RESID 41 (D): N 123.242 123.242 123.566 -0.324 RESID 41 (D): HA 4.748 4.748 4.946 -0.198 RESID 41 (D): C 175.766 175.766 176.825 -1.059 RESID 41 (D): CA 52.574 52.574 53.248 -0.674 RESID 41 (D): CB 41.752 41.752 43.685 -1.933 RESID 41 (D): H 8.032 8.032 8.422 -0.390 RESID 42 (S): N 114.147 114.147 115.411 -1.264 RESID 42 (S): HA 4.203 4.203 4.211 -0.008 RESID 42 (S): C 175.951 175.951 176.588 -0.637 RESID 42 (S): CA 60.495 60.495 61.071 -0.576 RESID 42 (S): CB 65.773 65.773 63.044 2.729 RESID 43 (L): N 124.030 124.030 123.531 0.499 RESID 43 (L): HA 4.253 4.253 4.045 0.208 RESID 43 (L): C 178.993 178.993 178.249 0.744 RESID 43 (L): CA 58.450 58.450 57.805 0.645 RESID 43 (L): CB 41.124 41.124 41.197 -0.073 RESID 43 (L): H 7.823 7.823 8.057 -0.234 RESID 44 (A): N 123.003 123.003 118.986 4.017 RESID 44 (A): HA 4.292 4.292 4.545 -0.253 RESID 44 (A): C 181.850 181.850 180.548 1.302 RESID 44 (A): CA 55.114 55.114 54.429 0.684 RESID 44 (A): CB 18.739 18.739 18.238 0.501 RESID 44 (A): H 8.122 8.122 8.274 -0.152 RESID 45 (L): N 120.894 120.894 121.186 -0.292 RESID 45 (L): HA 3.889 3.889 4.181 -0.292 RESID 45 (L): C 178.320 178.320 178.645 -0.325 RESID 45 (L): CA 58.231 58.231 57.518 0.713 RESID 45 (L): CB 41.328 41.328 42.265 -0.937 RESID 45 (L): H 8.399 8.399 7.743 0.656 RESID 46 (M): N 119.837 119.837 117.659 2.178 RESID 46 (M): HA 4.195 4.195 4.091 0.104 RESID 46 (M): C 179.596 179.596 178.521 1.075 RESID 46 (M): CA 58.925 58.925 59.345 -0.420 RESID 46 (M): CB 32.262 32.262 32.417 -0.155 RESID 46 (M): H 8.240 8.240 8.594 -0.354 RESID 47 (E): N 120.516 120.516 119.379 1.137 RESID 47 (E): HA 4.196 4.196 4.003 0.193 RESID 47 (E): C 179.213 179.213 178.816 0.397 RESID 47 (E): CA 59.435 59.435 59.577 -0.141 RESID 47 (E): CB 29.094 29.094 29.415 -0.321 RESID 47 (E): H 8.460 8.460 7.968 0.492 RESID 48 (T): N 118.558 118.558 116.660 1.898 RESID 48 (T): HA 3.939 3.939 4.061 -0.122 RESID 48 (T): C 176.261 176.261 176.684 -0.423 RESID 48 (T): CA 67.890 67.890 66.635 1.255 RESID 48 (T): CB 68.201 68.201 68.660 -0.459 RESID 48 (T): H 8.292 8.292 7.640 0.652 RESID 49 (A): N 123.758 123.758 123.771 -0.013 RESID 49 (A): HA 3.923 3.923 4.035 -0.112 RESID 49 (A): C 178.716 178.716 179.007 -0.291 RESID 49 (A): CA 56.172 56.172 55.088 1.084 RESID 49 (A): CB 17.592 17.592 17.992 -0.400 RESID 49 (A): H 8.701 8.701 8.229 0.472 RESID 50 (A): N 119.554 119.554 119.358 0.196 RESID 50 (A): HA 4.260 4.260 4.316 -0.056 RESID 50 (A): C 181.260 181.260 179.539 1.721 RESID 50 (A): CA 55.470 55.470 54.508 0.962 RESID 50 (A): CB 18.200 18.200 18.468 -0.268 RESID 50 (A): H 8.186 8.186 8.220 -0.034 RESID 51 (R): N 119.700 119.700 117.544 2.156 RESID 51 (R): HA 4.238 4.238 4.168 0.070 RESID 51 (R): C 179.596 179.596 178.594 1.002 RESID 51 (R): CA 59.234 59.234 57.909 1.325 RESID 51 (R): CB 30.561 30.561 29.734 0.827 RESID 51 (R): H 8.148 8.148 7.861 0.287 RESID 52 (L): N 120.257 120.257 120.625 -0.368 RESID 52 (L): HA 4.313 4.313 4.242 0.071 RESID 52 (L): C 179.220 179.220 178.916 0.304 RESID 52 (L): CA 58.230 58.230 57.728 0.502 RESID 52 (L): CB 42.589 42.589 41.819 0.770 RESID 52 (L): H 8.461 8.461 7.793 0.668 RESID 53 (E): N 119.122 119.122 119.728 -0.606 RESID 53 (E): HA 4.114 4.114 3.969 0.145 RESID 53 (E): C 179.290 179.290 179.383 -0.093 RESID 53 (E): CA 60.110 60.110 60.090 0.020 RESID 53 (E): CB 29.130 29.130 29.426 -0.296 RESID 53 (E): H 8.879 8.879 8.812 0.067 RESID 54 (S): N 112.922 112.922 112.938 -0.016 RESID 54 (S): HA 4.382 4.382 4.276 0.106 RESID 54 (S): C 176.971 176.971 175.445 1.526 RESID 54 (S): CA 61.234 61.234 61.403 -0.169 RESID 54 (S): CB 63.087 63.087 63.181 -0.094 RESID 54 (S): H 8.072 8.072 7.734 0.338 RESID 55 (R): N 120.579 120.579 120.238 0.341 RESID 55 (R): HA 4.093 4.093 4.037 0.056 RESID 55 (R): C 177.858 177.858 177.336 0.522 RESID 55 (R): CA 58.856 58.856 58.309 0.546 RESID 55 (R): CB 30.834 30.834 30.260 0.574 RESID 55 (R): H 8.170 8.170 7.440 0.730 RESID 56 (Y): N 113.335 113.335 115.561 -2.226 RESID 56 (Y): HA 4.696 4.696 4.604 0.092 RESID 56 (Y): C 175.981 175.981 176.197 -0.216 RESID 56 (Y): CA 58.944 58.944 58.847 0.097 RESID 56 (Y): CB 39.341 39.341 39.529 -0.188 RESID 56 (Y): H 8.063 8.063 7.781 0.282 RESID 57 (G): N 109.507 109.507 108.033 1.474 RESID 57 (G): C 174.616 174.616 173.593 1.023 RESID 57 (G): CA 47.315 47.315 45.000 2.315 RESID 57 (G): H 7.946 7.946 8.229 -0.283 RESID 58 (V): N 112.695 112.695 116.531 -3.836 RESID 58 (V): HA 4.648 4.648 4.645 0.003 RESID 58 (V): C 174.098 174.098 173.699 0.399 RESID 58 (V): CA 59.427 59.427 59.384 0.043 RESID 58 (V): CB 34.672 34.672 34.393 0.279 RESID 58 (V): H 7.500 7.500 7.776 -0.276 RESID 59 (S): N 117.143 117.143 115.211 1.932 RESID 59 (S): HA 4.812 4.812 5.093 -0.281 RESID 59 (S): C 173.610 173.610 173.274 0.336 RESID 59 (S): CA 56.928 56.928 57.083 -0.155 RESID 59 (S): CB 64.255 64.255 65.335 -1.080 RESID 59 (S): H 8.480 8.480 8.115 0.365 RESID 60 (I): N 125.672 125.672 125.873 -0.201 RESID 60 (I): HA 4.594 4.594 4.379 0.215 RESID 60 (I): CA 57.845 57.845 57.494 0.351 RESID 60 (I): CB 39.892 39.892 37.045 2.847 RESID 60 (I): H 8.243 8.243 9.166 -0.923 RESID 61 (P): HA 4.542 4.542 4.485 0.057 RESID 61 (P): C 177.212 177.212 176.883 0.329 RESID 61 (P): CA 63.301 63.301 62.591 0.710 RESID 61 (P): CB 32.700 32.700 32.597 0.103 RESID 62 (D): N 122.080 122.080 122.398 -0.318 RESID 62 (D): HA 4.447 4.447 4.229 0.218 RESID 62 (D): C 177.266 177.266 178.049 -0.783 RESID 62 (D): CA 56.794 56.794 57.757 -0.963 RESID 62 (D): CB 40.598 40.598 40.692 -0.094 RESID 62 (D): H 8.739 8.739 8.709 0.030 RESID 63 (D): N 116.637 116.637 119.159 -2.522 RESID 63 (D): HA 4.536 4.536 4.487 0.049 RESID 63 (D): C 177.138 177.138 178.684 -1.546 RESID 63 (D): CA 54.719 54.719 56.314 -1.595 RESID 63 (D): CB 39.679 39.679 40.599 -0.920 RESID 63 (D): H 8.542 8.542 8.491 0.051 RESID 64 (V): N 118.521 118.521 119.542 -1.021 RESID 64 (V): HA 3.885 3.885 3.793 0.092 RESID 64 (V): C 177.138 177.138 176.796 0.342 RESID 64 (V): CA 64.438 64.438 63.961 0.477 RESID 64 (V): CB 32.334 32.334 31.464 0.870 RESID 64 (V): H 7.442 7.442 7.715 -0.273 RESID 65 (A): N 122.937 122.937 122.550 0.387 RESID 65 (A): HA 4.019 4.019 4.208 -0.189 RESID 65 (A): C 178.120 178.120 178.579 -0.459 RESID 65 (A): CA 54.601 54.601 54.269 0.332 RESID 65 (A): CB 18.562 18.562 18.452 0.110 RESID 65 (A): H 8.178 8.178 7.706 0.472 RESID 66 (G): N 102.206 102.206 104.422 -2.216 RESID 66 (G): C 174.236 174.236 174.143 0.093 RESID 66 (G): CA 45.774 45.774 44.957 0.817 RESID 66 (G): H 8.044 8.044 7.696 0.348 RESID 67 (R): N 117.369 117.369 119.293 -1.924 RESID 67 (R): HA 4.598 4.598 4.602 -0.004 RESID 67 (R): C 176.280 176.280 175.710 0.570 RESID 67 (R): CA 55.833 55.833 54.978 0.855 RESID 67 (R): CB 31.786 31.786 31.360 0.426 RESID 67 (R): H 7.648 7.648 7.818 -0.170 RESID 68 (V): N 116.597 116.597 117.736 -1.139 RESID 68 (V): HA 4.430 4.430 4.486 -0.056 RESID 68 (V): C 175.025 175.025 174.942 0.083 RESID 68 (V): CA 61.764 61.764 61.527 0.237 RESID 68 (V): CB 33.350 33.350 32.189 1.161 RESID 68 (V): H 7.545 7.545 7.313 0.232 RESID 69 (D): N 120.888 120.888 126.238 -5.350 RESID 69 (D): HA 5.290 5.290 4.859 0.431 RESID 69 (D): C 176.162 176.162 176.011 0.151 RESID 69 (D): CA 55.378 55.378 55.654 -0.276 RESID 69 (D): CB 43.861 43.861 43.179 0.681 RESID 69 (D): H 9.059 9.059 9.708 -0.649 RESID 70 (T): N 108.220 108.220 108.404 -0.184 RESID 70 (T): HA 4.946 4.946 4.713 0.233 RESID 70 (T): CA 57.688 57.688 58.291 -0.603 RESID 70 (T): CB 71.200 71.200 70.474 0.726 RESID 70 (T): H 7.454 7.454 8.217 -0.763 RESID 71 (P): HA 4.223 4.223 4.272 -0.049 RESID 71 (P): C 177.322 177.322 177.737 -0.415 RESID 71 (P): CA 65.754 65.754 65.105 0.649 RESID 71 (P): CB 32.774 32.774 31.459 1.315 RESID 72 (R): N 117.563 117.563 118.857 -1.294 RESID 72 (R): HA 3.609 3.609 3.812 -0.203 RESID 72 (R): C 177.718 177.718 177.936 -0.218 RESID 72 (R): CA 60.156 60.156 59.883 0.273 RESID 72 (R): CB 30.532 30.532 29.983 0.549 RESID 72 (R): H 9.024 9.024 7.702 1.322 RESID 73 (E): N 116.378 116.378 118.968 -2.590 RESID 73 (E): HA 4.237 4.237 4.106 0.131 RESID 73 (E): C 179.996 179.996 179.099 0.897 RESID 73 (E): CA 58.893 58.893 58.739 0.154 RESID 73 (E): CB 29.721 29.721 29.296 0.425 RESID 73 (E): H 7.831 7.831 7.719 0.112 RESID 74 (L): N 120.607 120.607 121.947 -1.340 RESID 74 (L): HA 4.272 4.272 4.054 0.218 RESID 74 (L): C 177.033 177.033 178.031 -0.998 RESID 74 (L): CA 58.208 58.208 57.842 0.366 RESID 74 (L): CB 42.252 42.252 42.091 0.161 RESID 74 (L): H 7.764 7.764 7.460 0.304 RESID 75 (L): N 120.986 120.986 120.609 0.377 RESID 75 (L): HA 3.882 3.882 3.951 -0.069 RESID 75 (L): C 178.091 178.091 178.161 -0.070 RESID 75 (L): CA 58.433 58.433 58.340 0.093 RESID 75 (L): CB 42.313 42.313 41.633 0.680 RESID 75 (L): H 8.725 8.725 7.875 0.850 RESID 76 (D): N 117.485 117.485 119.516 -2.031 RESID 76 (D): HA 4.473 4.473 4.225 0.248 RESID 76 (D): C 179.996 179.996 178.736 1.260 RESID 76 (D): CA 57.337 57.337 58.456 -1.119 RESID 76 (D): CB 39.834 39.834 40.439 -0.605 RESID 76 (D): H 8.664 8.664 8.019 0.645 RESID 77 (L): N 122.846 122.846 120.393 2.453 RESID 77 (L): HA 4.275 4.275 4.041 0.234 RESID 77 (L): C 179.837 179.837 178.423 1.414 RESID 77 (L): CA 58.235 58.235 58.239 -0.004 RESID 77 (L): CB 42.736 42.736 41.980 0.756 RESID 77 (L): H 7.977 7.977 8.016 -0.039 RESID 78 (I): N 119.793 119.793 118.716 1.077 RESID 78 (I): HA 3.740 3.740 3.544 0.196 RESID 78 (I): C 177.681 177.681 177.894 -0.213 RESID 78 (I): CA 64.715 64.715 65.556 -0.841 RESID 78 (I): CB 37.440 37.440 37.468 -0.028 RESID 78 (I): H 8.303 8.303 7.700 0.603 RESID 79 (N): N 107.820 107.820 118.870 -11.050 RESID 79 (N): HA 4.900 4.900 4.349 0.551 RESID 79 (N): C 179.380 179.380 178.149 1.231 RESID 79 (N): CA 55.417 55.417 56.543 -1.126 RESID 79 (N): CB 37.201 37.201 38.215 -1.014 RESID 79 (N): H 8.873 8.873 8.740 0.133 RESID 80 (G): N 109.976 109.976 107.628 2.348 RESID 80 (G): C 175.704 175.704 175.368 0.336 RESID 80 (G): CA 47.052 47.052 46.632 0.420 RESID 80 (G): H 8.383 8.383 8.398 -0.015 RESID 81 (A): N 124.020 124.020 125.239 -1.219 RESID 81 (A): HA 4.452 4.452 4.100 0.352 RESID 81 (A): C 180.467 180.467 179.551 0.916 RESID 81 (A): CA 54.255 54.255 54.203 0.052 RESID 81 (A): CB 18.615 18.615 18.501 0.114 RESID 81 (A): H 7.620 7.620 7.855 -0.235 RESID 82 (L): N 119.821 119.821 117.864 1.957 RESID 82 (L): HA 4.223 4.223 3.983 0.240 RESID 82 (L): C 178.768 178.768 179.443 -0.675 RESID 82 (L): CA 56.948 56.948 57.445 -0.497 RESID 82 (L): CB 42.595 42.595 41.609 0.986 RESID 82 (L): H 8.273 8.273 8.251 0.022 RESID 83 (A): N 121.346 121.346 119.761 1.585 RESID 83 (A): HA 4.283 4.283 4.209 0.074 RESID 83 (A): C 178.632 178.632 179.441 -0.809 RESID 83 (A): CA 53.920 53.920 54.224 -0.304 RESID 83 (A): CB 18.994 18.994 18.162 0.832 RESID 83 (A): H 7.964 7.964 7.518 0.446 RESID 84 (E): N 117.086 117.086 119.743 -2.657 RESID 84 (E): HA 4.382 4.382 4.182 0.200 RESID 84 (E): C 176.261 176.261 176.843 -0.582 RESID 84 (E): CA 56.611 56.611 58.077 -1.466 RESID 84 (E): CB 29.936 29.936 29.368 0.568 RESID 84 (E): H 7.761 7.761 7.798 -0.037 RESID 85 (A): N 124.161 124.161 120.683 3.478 RESID 85 (A): HA 4.489 4.489 4.405 0.084 RESID 85 (A): C 176.530 176.530 176.671 -0.141 RESID 85 (A): CA 52.626 52.626 51.903 0.723 RESID 85 (A): CB 19.492 19.492 19.475 0.017 RESID 85 (A): H 7.840 7.840 7.541 0.299 N HA C CA CB H RESID 3 (T): -2.380 -0.097 -0.418 0.798 0.086 0.233 RESID 4 (L): -1.173 0.032 0.731 1.060 0.130 -0.233 RESID 5 (L): 2.635 -0.113 1.382 0.904 0.203 1.426 RESID 6 (T): 1.159 0.174 0.687 0.309 2.071 0.854 RESID 7 (T): 0.375 -0.185 0.329 0.245 -0.120 0.363 RESID 8 (D): -0.319 0.233 0.559 -1.054 0.917 -0.345 RESID 9 (D): -0.211 0.083 1.330 0.595 0.466 0.335 RESID 10 (L): -0.737 0.138 -1.113 -0.052 0.004 -0.067 RESID 11 (R): 1.222 -0.119 -0.821 1.131 0.630 0.471 RESID 12 (R): -3.994 -0.081 -0.052 0.818 0.109 0.353 RESID 13 (A): -2.581 0.059 0.219 0.079 0.318 -0.854 RESID 14 (L): 0.328 0.264 1.787 -0.253 -0.115 0.732 RESID 15 (V): 1.710 0.164 0.751 -0.120 0.482 1.220 RESID 16 (E): 0.922 0.172 0.387 -0.357 0.743 -0.044 RESID 17 (S): -0.899 0.240 -1.885 -0.354 0.798 0.306 RESID 18 (A): 0.917 0.207 -0.076 -0.945 0.517 0.349 RESID 19 (G): -0.466 ----- -1.612 -1.115 ----- -0.293 RESID 20 (E): -3.708 0.132 -0.640 -0.386 -0.053 0.274 RESID 21 (T): -4.500 0.202 1.198 -0.092 1.561 0.927 RESID 22 (D): -4.122 0.282 0.090 0.016 -0.699 0.543 RESID 23 (G): -3.920 ----- 0.844 1.015 ----- 0.167 RESID 24 (T): 0.550 0.393 0.613 -0.122 1.405 0.133 RESID 25 (D): 1.231 -0.168 0.632 0.853 -0.174 0.100 RESID 26 (L): 2.703 -0.810 -0.102 0.874 -0.143 0.432 RESID 27 (S): -3.110 0.137 -1.359 -2.978 0.891 0.469 RESID 28 (G): 4.754 ----- 0.345 0.459 ----- -0.235 RESID 29 (D): 4.298 0.025 1.838 0.516 -3.342 0.705 RESID 30 (F): 6.932 0.007 1.443 0.653 1.789 -0.086 RESID 31 (L): -1.168 -0.481 -1.004 1.378 0.237 0.020 RESID 32 (D): -4.608 0.463 0.502 -0.806 0.133 -0.304 RESID 33 (L): 0.592 0.048 -1.538 -0.244 0.213 -0.308 RESID 34 (R): -4.658 0.538 2.544 -0.230 -0.927 -0.091 RESID 35 (F): 0.108 0.277 0.934 -0.395 -0.446 -0.395 RESID 36 (E): -0.384 0.128 -0.450 0.606 0.358 0.926 RESID 37 (D): -3.667 0.284 0.063 0.113 0.206 -0.208 RESID 38 (I): 1.124 -0.025 -0.188 1.140 1.314 0.044 RESID 39 (G): -2.054 ----- 2.218 0.961 ----- 0.107 RESID 40 (Y): 1.732 -0.112 -0.098 0.959 -0.280 -0.117 RESID 41 (D): -0.324 -0.198 -1.059 -0.674 -1.933 -0.390 RESID 42 (S): -1.264 -0.008 -0.637 -0.576 2.729 ----- RESID 43 (L): 0.499 0.208 0.744 0.645 -0.073 -0.234 RESID 44 (A): 4.017 -0.253 1.302 0.684 0.501 -0.152 RESID 45 (L): -0.292 -0.292 -0.325 0.713 -0.937 0.656 RESID 46 (M): 2.178 0.104 1.075 -0.420 -0.155 -0.354 RESID 47 (E): 1.137 0.193 0.397 -0.141 -0.321 0.492 RESID 48 (T): 1.898 -0.122 -0.423 1.255 -0.459 0.652 RESID 49 (A): -0.013 -0.112 -0.291 1.084 -0.400 0.472 RESID 50 (A): 0.196 -0.056 1.721 0.962 -0.268 -0.034 RESID 51 (R): 2.156 0.070 1.002 1.325 0.827 0.287 RESID 52 (L): -0.368 0.071 0.304 0.502 0.770 0.668 RESID 53 (E): -0.606 0.145 -0.093 0.020 -0.296 0.067 RESID 54 (S): -0.016 0.106 1.526 -0.169 -0.094 0.338 RESID 55 (R): 0.341 0.056 0.522 0.546 0.574 0.730 RESID 56 (Y): -2.226 0.092 -0.216 0.097 -0.188 0.282 RESID 57 (G): 1.474 ----- 1.023 2.315 ----- -0.283 RESID 58 (V): -3.836 0.003 0.399 0.043 0.279 -0.276 RESID 59 (S): 1.932 -0.281 0.336 -0.155 -1.080 0.365 RESID 60 (I): -0.201 0.215 ----- 0.351 2.847 -0.923 RESID 61 (P): ----- 0.057 0.329 0.710 0.103 ----- RESID 62 (D): -0.318 0.218 -0.783 -0.963 -0.094 0.030 RESID 63 (D): -2.522 0.049 -1.546 -1.595 -0.920 0.051 RESID 64 (V): -1.021 0.092 0.342 0.477 0.870 -0.273 RESID 65 (A): 0.387 -0.189 -0.459 0.332 0.110 0.472 RESID 66 (G): -2.216 ----- 0.093 0.817 ----- 0.348 RESID 67 (R): -1.924 -0.004 0.570 0.855 0.426 -0.170 RESID 68 (V): -1.139 -0.056 0.083 0.237 1.161 0.232 RESID 69 (D): -5.350 0.431 0.151 -0.276 0.681 -0.649 RESID 70 (T): -0.184 0.233 ----- -0.603 0.726 -0.763 RESID 71 (P): ----- -0.049 -0.415 0.649 1.315 ----- RESID 72 (R): -1.294 -0.203 -0.218 0.273 0.549 1.322 RESID 73 (E): -2.590 0.131 0.897 0.154 0.425 0.112 RESID 74 (L): -1.340 0.218 -0.998 0.366 0.161 0.304 RESID 75 (L): 0.377 -0.069 -0.070 0.093 0.680 0.850 RESID 76 (D): -2.031 0.248 1.260 -1.119 -0.605 0.645 RESID 77 (L): 2.453 0.234 1.414 -0.004 0.756 -0.039 RESID 78 (I): 1.077 0.196 -0.213 -0.841 -0.028 0.603 RESID 79 (N): -11.050 0.551 1.231 -1.126 -1.014 0.133 RESID 80 (G): 2.348 ----- 0.336 0.420 ----- -0.015 RESID 81 (A): -1.219 0.352 0.916 0.052 0.114 -0.235 RESID 82 (L): 1.957 0.240 -0.675 -0.497 0.986 0.022 RESID 83 (A): 1.585 0.074 -0.809 -0.304 0.832 0.446 RESID 84 (E): -2.657 0.200 -0.582 -1.466 0.568 -0.037 RESID 85 (A): 3.478 0.084 -0.141 0.723 0.017 0.299 DATA CS_STAT_INFO N RMS: 2.649 ppm Count: 81 Average Difference: 0.394 +/- 2.635 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 91 Average Difference: -0.093 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 1.001 ppm Count: 82 Average Difference: -0.180 +/- 0.990 ppm DATA CS_STAT_INFO CA RMS: 0.807 ppm Count: 84 Average Difference: -0.143 +/- 0.799 ppm DATA CS_STAT_INFO CB RMS: 0.930 ppm Count: 77 Average Difference: -0.265 +/- 0.898 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 80 Average Difference: -0.174 +/- 0.464 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.280 4.280 4.446 -0.166 RESID 2 (A): C 173.689 173.689 178.218 -4.529 RESID 2 (A): CA 52.026 52.026 51.920 0.106 RESID 2 (A): CB 20.087 20.087 19.741 0.346 RESID 3 (T): N 117.470 117.470 120.120 -2.650 RESID 3 (T): HA 4.386 4.386 4.191 0.195 RESID 3 (T): C 172.917 172.917 173.455 -0.538 RESID 3 (T): CA 62.723 62.723 62.464 0.259 RESID 3 (T): CB 69.857 69.857 67.574 2.283 RESID 3 (T): H 8.666 8.666 8.567 0.099 RESID 4 (L): N 124.455 124.455 126.514 -2.059 RESID 4 (L): HA 4.360 4.360 4.090 0.270 RESID 4 (L): C 177.201 177.201 176.732 0.469 RESID 4 (L): CA 54.852 54.852 54.546 0.306 RESID 4 (L): CB 42.706 42.706 41.129 1.577 RESID 4 (L): H 8.154 8.154 7.801 0.353 RESID 5 (L): N 124.433 124.433 123.452 0.981 RESID 5 (L): HA 4.544 4.544 4.014 0.530 RESID 5 (L): C 177.915 177.915 177.063 0.852 RESID 5 (L): CA 55.376 55.376 54.812 0.564 RESID 5 (L): CB 42.862 42.862 41.410 1.452 RESID 5 (L): H 9.421 9.421 7.704 1.717 RESID 6 (T): N 114.654 114.654 111.617 3.037 RESID 6 (T): HA 4.795 4.795 4.448 0.347 RESID 6 (T): C 175.951 175.951 175.709 0.242 RESID 6 (T): CA 60.542 60.542 60.746 -0.204 RESID 6 (T): CB 72.503 72.503 70.110 2.393 RESID 6 (T): H 9.044 9.044 9.249 -0.205 RESID 7 (T): N 115.400 115.400 114.646 0.754 RESID 7 (T): HA 3.865 3.865 4.304 -0.439 RESID 7 (T): C 176.562 176.562 176.446 0.116 RESID 7 (T): CA 67.278 67.278 66.113 1.165 RESID 7 (T): CB 68.436 68.436 68.372 0.064 RESID 7 (T): H 8.840 8.840 8.514 0.326 RESID 8 (D): N 119.982 119.982 122.661 -2.679 RESID 8 (D): HA 4.618 4.618 4.429 0.189 RESID 8 (D): C 178.508 178.508 177.890 0.618 RESID 8 (D): CA 57.797 57.797 58.297 -0.500 RESID 8 (D): CB 41.334 41.334 40.952 0.382 RESID 8 (D): H 8.239 8.239 8.582 -0.343 RESID 9 (D): N 120.252 120.252 120.265 -0.013 RESID 9 (D): HA 4.543 4.543 4.427 0.116 RESID 9 (D): C 179.377 179.377 178.482 0.895 RESID 9 (D): CA 57.690 57.690 57.742 -0.053 RESID 9 (D): CB 41.697 41.697 41.109 0.587 RESID 9 (D): H 7.891 7.891 7.740 0.151 RESID 10 (L): N 121.161 121.161 121.232 -0.071 RESID 10 (L): HA 4.205 4.205 4.127 0.078 RESID 10 (L): C 177.462 177.462 178.265 -0.803 RESID 10 (L): CA 57.960 57.960 57.898 0.062 RESID 10 (L): CB 42.043 42.043 42.123 -0.081 RESID 10 (L): H 8.047 8.047 7.770 0.277 RESID 11 (R): N 119.706 119.706 118.661 1.045 RESID 11 (R): HA 3.551 3.551 3.284 0.267 RESID 11 (R): C 177.728 177.728 178.570 -0.842 RESID 11 (R): CA 60.583 60.583 59.518 1.065 RESID 11 (R): CB 30.595 30.595 29.855 0.740 RESID 11 (R): H 8.827 8.827 8.306 0.521 RESID 12 (R): N 115.595 115.595 118.770 -3.175 RESID 12 (R): HA 4.028 4.028 4.032 -0.004 RESID 12 (R): C 178.374 178.374 178.489 -0.115 RESID 12 (R): CA 59.735 59.735 59.021 0.714 RESID 12 (R): CB 30.436 30.436 30.083 0.353 RESID 12 (R): H 8.017 8.017 7.959 0.058 RESID 13 (A): N 119.879 119.879 123.719 -3.840 RESID 13 (A): HA 4.376 4.376 4.037 0.339 RESID 13 (A): C 180.021 180.021 179.384 0.637 RESID 13 (A): CA 55.034 55.034 55.449 -0.415 RESID 13 (A): CB 18.637 18.637 18.272 0.365 RESID 13 (A): H 7.718 7.718 8.364 -0.646 RESID 14 (L): N 119.118 119.118 118.329 0.789 RESID 14 (L): HA 4.370 4.370 4.206 0.164 RESID 14 (L): C 180.305 180.305 179.721 0.584 RESID 14 (L): CA 57.631 57.631 57.212 0.419 RESID 14 (L): CB 41.789 41.789 40.585 1.204 RESID 14 (L): H 8.381 8.381 7.714 0.667 RESID 15 (V): N 120.187 120.187 119.938 0.249 RESID 15 (V): HA 3.923 3.923 3.717 0.206 RESID 15 (V): C 178.980 178.980 178.595 0.385 RESID 15 (V): CA 65.976 65.976 66.648 -0.672 RESID 15 (V): CB 32.062 32.062 31.247 0.815 RESID 15 (V): H 8.465 8.465 7.494 0.971 RESID 16 (E): N 119.725 119.725 117.610 2.115 RESID 16 (E): HA 4.206 4.206 4.068 0.138 RESID 16 (E): C 178.468 178.468 177.539 0.929 RESID 16 (E): CA 58.858 58.858 59.036 -0.178 RESID 16 (E): CB 29.824 29.824 29.337 0.487 RESID 16 (E): H 8.244 8.244 8.610 -0.366 RESID 17 (S): N 113.737 113.737 112.974 0.763 RESID 17 (S): HA 4.559 4.559 4.457 0.102 RESID 17 (S): C 174.220 174.220 175.426 -1.206 RESID 17 (S): CA 59.836 59.836 60.247 -0.411 RESID 17 (S): CB 64.116 64.116 64.142 -0.026 RESID 17 (S): H 7.801 7.801 7.708 0.093 RESID 18 (A): N 123.111 123.111 123.887 -0.776 RESID 18 (A): HA 4.358 4.358 4.116 0.242 RESID 18 (A): C 178.204 178.204 178.129 0.075 RESID 18 (A): CA 52.997 52.997 53.579 -0.582 RESID 18 (A): CB 19.943 19.943 19.397 0.546 RESID 18 (A): H 7.840 7.840 8.092 -0.252 RESID 19 (G): N 107.422 107.422 107.289 0.133 RESID 19 (G): C 174.345 174.345 172.672 1.673 RESID 19 (G): CA 45.614 45.614 44.831 0.783 RESID 19 (G): H 8.241 8.241 7.927 0.314 RESID 20 (E): N 120.167 120.167 119.633 0.534 RESID 20 (E): HA 4.476 4.476 4.509 -0.033 RESID 20 (E): C 176.751 176.751 176.055 0.696 RESID 20 (E): CA 56.694 56.694 56.725 -0.031 RESID 20 (E): CB 29.981 29.981 29.915 0.066 RESID 20 (E): H 8.465 8.465 8.641 -0.176 RESID 21 (T): N 113.985 113.985 113.988 -0.003 RESID 21 (T): HA 4.506 4.506 4.492 0.014 RESID 21 (T): C 174.502 174.502 173.204 1.298 RESID 21 (T): CA 61.751 61.751 60.760 0.992 RESID 21 (T): CB 70.068 70.068 70.052 0.016 RESID 21 (T): H 8.249 8.249 7.508 0.741 RESID 22 (D): N 122.104 122.104 120.412 1.692 RESID 22 (D): HA 4.724 4.724 4.661 0.063 RESID 22 (D): C 176.791 176.791 176.373 0.418 RESID 22 (D): CA 54.670 54.670 54.667 0.003 RESID 22 (D): CB 40.849 40.849 41.245 -0.396 RESID 22 (D): H 8.485 8.485 8.401 0.084 RESID 23 (G): N 109.344 109.344 111.148 -1.804 RESID 23 (G): C 174.744 174.744 174.336 0.408 RESID 23 (G): CA 45.807 45.807 44.413 1.394 RESID 23 (G): H 8.489 8.489 8.209 0.280 RESID 24 (T): N 115.594 115.594 114.767 0.827 RESID 24 (T): HA 4.332 4.332 4.217 0.115 RESID 24 (T): C 174.200 174.200 174.201 -0.001 RESID 24 (T): CA 62.961 62.961 62.975 -0.014 RESID 24 (T): CB 69.827 69.827 68.847 0.980 RESID 24 (T): H 8.106 8.106 8.286 -0.180 RESID 25 (D): N 123.567 123.567 126.381 -2.814 RESID 25 (D): HA 4.713 4.713 4.490 0.223 RESID 25 (D): C 176.115 176.115 175.891 0.224 RESID 25 (D): CA 54.341 54.341 54.537 -0.196 RESID 25 (D): CB 40.939 40.939 40.998 -0.059 RESID 25 (D): H 8.590 8.590 8.570 0.020 RESID 26 (L): N 123.589 123.589 126.430 -2.841 RESID 26 (L): HA 4.361 4.361 4.670 -0.309 RESID 26 (L): C 176.463 176.463 176.464 -0.001 RESID 26 (L): CA 54.279 54.279 53.420 0.859 RESID 26 (L): CB 41.150 41.150 41.144 0.006 RESID 26 (L): H 8.448 8.448 8.321 0.127 RESID 27 (S): N 115.188 115.188 116.170 -0.982 RESID 27 (S): HA 4.320 4.320 4.289 0.031 RESID 27 (S): C 175.108 175.108 175.761 -0.653 RESID 27 (S): CA 59.694 59.694 60.541 -0.847 RESID 27 (S): CB 64.214 64.214 63.497 0.717 RESID 27 (S): H 8.248 8.248 7.970 0.278 RESID 28 (G): N 111.343 111.343 110.244 1.099 RESID 28 (G): C 174.255 174.255 173.294 0.961 RESID 28 (G): CA 45.416 45.416 44.984 0.432 RESID 28 (G): H 8.568 8.568 8.135 0.433 RESID 29 (D): N 122.959 122.959 119.962 2.997 RESID 29 (D): HA 4.845 4.845 4.773 0.072 RESID 29 (D): C 176.437 176.437 175.005 1.432 RESID 29 (D): CA 54.266 54.266 53.519 0.747 RESID 29 (D): CB 39.632 39.632 42.288 -2.656 RESID 29 (D): H 8.663 8.663 8.153 0.510 RESID 30 (F): N 121.956 121.956 118.795 3.161 RESID 30 (F): HA 4.723 4.723 4.755 -0.032 RESID 30 (F): C 175.418 175.418 174.307 1.111 RESID 30 (F): CA 57.743 57.743 57.021 0.722 RESID 30 (F): CB 40.403 40.403 39.001 1.402 RESID 30 (F): H 8.048 8.048 8.189 -0.141 RESID 31 (L): N 118.664 118.664 120.159 -1.495 RESID 31 (L): HA 3.323 3.323 3.774 -0.451 RESID 31 (L): C 176.455 176.455 177.423 -0.968 RESID 31 (L): CA 57.861 57.861 56.313 1.548 RESID 31 (L): CB 42.167 42.167 42.005 0.162 RESID 31 (L): H 7.525 7.525 7.253 0.272 RESID 32 (D): N 111.809 111.809 118.193 -6.384 RESID 32 (D): HA 5.049 5.049 4.542 0.507 RESID 32 (D): C 175.876 175.876 175.594 0.282 RESID 32 (D): CA 53.700 53.700 54.309 -0.609 RESID 32 (D): CB 41.780 41.780 41.429 0.351 RESID 32 (D): H 8.025 8.025 8.100 -0.075 RESID 33 (L): N 122.121 122.121 120.691 1.430 RESID 33 (L): HA 4.333 4.333 4.319 0.014 RESID 33 (L): C 174.910 174.910 176.150 -1.240 RESID 33 (L): CA 54.333 54.333 54.390 -0.057 RESID 33 (L): CB 42.451 42.451 42.553 -0.102 RESID 33 (L): H 7.213 7.213 7.619 -0.406 RESID 34 (R): N 116.262 116.262 121.764 -5.502 RESID 34 (R): HA 4.731 4.731 4.603 0.128 RESID 34 (R): C 180.010 180.010 177.867 2.143 RESID 34 (R): CA 55.394 55.394 55.516 -0.122 RESID 34 (R): CB 30.203 30.203 31.037 -0.834 RESID 34 (R): H 8.434 8.434 8.611 -0.177 RESID 35 (F): N 122.494 122.494 122.811 -0.317 RESID 35 (F): HA 4.368 4.368 4.189 0.179 RESID 35 (F): C 178.684 178.684 177.772 0.912 RESID 35 (F): CA 62.854 62.854 62.179 0.675 RESID 35 (F): CB 38.035 38.035 38.316 -0.281 RESID 35 (F): H 8.372 8.372 8.379 -0.007 RESID 36 (E): N 116.928 116.928 117.982 -1.054 RESID 36 (E): HA 4.359 4.359 4.031 0.328 RESID 36 (E): C 178.439 178.439 178.283 0.156 RESID 36 (E): CA 59.213 59.213 59.233 -0.020 RESID 36 (E): CB 29.371 29.371 29.073 0.298 RESID 36 (E): H 9.628 9.628 8.687 0.941 RESID 37 (D): N 118.437 118.437 118.653 -0.216 RESID 37 (D): HA 4.803 4.803 4.608 0.195 RESID 37 (D): C 177.830 177.830 178.182 -0.352 RESID 37 (D): CA 56.451 56.451 55.808 0.643 RESID 37 (D): CB 41.326 41.326 41.560 -0.234 RESID 37 (D): H 7.590 7.590 7.650 -0.060 RESID 38 (I): N 113.604 113.604 113.448 0.156 RESID 38 (I): HA 4.576 4.576 4.517 0.059 RESID 38 (I): C 176.099 176.099 176.298 -0.199 RESID 38 (I): CA 62.157 62.157 61.111 1.046 RESID 38 (I): CB 38.774 38.774 37.451 1.323 RESID 38 (I): H 7.705 7.705 7.714 -0.009 RESID 39 (G): N 106.766 106.766 108.088 -1.322 RESID 39 (G): C 176.099 176.099 174.199 1.900 RESID 39 (G): CA 46.338 46.338 45.565 0.773 RESID 39 (G): H 7.736 7.736 7.664 0.072 RESID 40 (Y): N 121.301 121.301 120.352 0.949 RESID 40 (Y): HA 4.587 4.587 4.665 -0.078 RESID 40 (Y): C 174.516 174.516 174.599 -0.083 RESID 40 (Y): CA 58.402 58.402 57.688 0.715 RESID 40 (Y): CB 40.246 40.246 39.996 0.250 RESID 40 (Y): H 7.985 7.985 8.552 -0.567 RESID 41 (D): N 123.242 123.242 123.294 -0.052 RESID 41 (D): HA 4.748 4.748 5.010 -0.262 RESID 41 (D): C 175.766 175.766 177.060 -1.294 RESID 41 (D): CA 52.574 52.574 53.563 -0.989 RESID 41 (D): CB 41.752 41.752 43.949 -2.197 RESID 41 (D): H 8.032 8.032 8.333 -0.301 RESID 42 (S): N 114.147 114.147 115.592 -1.445 RESID 42 (S): HA 4.203 4.203 4.214 -0.011 RESID 42 (S): C 175.951 175.951 176.632 -0.681 RESID 42 (S): CA 60.495 60.495 61.466 -0.971 RESID 42 (S): CB 65.773 65.773 62.788 2.985 RESID 43 (L): N 124.030 124.030 123.450 0.580 RESID 43 (L): HA 4.253 4.253 4.083 0.170 RESID 43 (L): C 178.993 178.993 178.117 0.876 RESID 43 (L): CA 58.450 58.450 57.672 0.778 RESID 43 (L): CB 41.124 41.124 41.553 -0.430 RESID 43 (L): H 7.823 7.823 8.100 -0.277 RESID 44 (A): N 123.003 123.003 119.563 3.440 RESID 44 (A): HA 4.292 4.292 4.406 -0.114 RESID 44 (A): C 181.850 181.850 179.928 1.922 RESID 44 (A): CA 55.114 55.114 54.363 0.751 RESID 44 (A): CB 18.739 18.739 18.248 0.491 RESID 44 (A): H 8.122 8.122 7.710 0.412 RESID 45 (L): N 120.894 120.894 121.071 -0.177 RESID 45 (L): HA 3.889 3.889 4.036 -0.147 RESID 45 (L): C 178.320 178.320 178.695 -0.375 RESID 45 (L): CA 58.231 58.231 57.315 0.916 RESID 45 (L): CB 41.328 41.328 42.059 -0.731 RESID 45 (L): H 8.399 8.399 7.900 0.499 RESID 46 (M): N 119.837 119.837 117.881 1.956 RESID 46 (M): HA 4.195 4.195 3.894 0.301 RESID 46 (M): C 179.596 179.596 178.357 1.239 RESID 46 (M): CA 58.925 58.925 59.777 -0.852 RESID 46 (M): CB 32.262 32.262 32.206 0.056 RESID 46 (M): H 8.240 8.240 8.801 -0.561 RESID 47 (E): N 120.516 120.516 119.108 1.408 RESID 47 (E): HA 4.196 4.196 3.980 0.216 RESID 47 (E): C 179.213 179.213 179.320 -0.107 RESID 47 (E): CA 59.435 59.435 59.368 0.067 RESID 47 (E): CB 29.094 29.094 29.406 -0.312 RESID 47 (E): H 8.460 8.460 7.801 0.659 RESID 48 (T): N 118.558 118.558 116.523 2.035 RESID 48 (T): HA 3.939 3.939 4.185 -0.246 RESID 48 (T): C 176.261 176.261 176.331 -0.070 RESID 48 (T): CA 67.890 67.890 66.594 1.296 RESID 48 (T): CB 68.201 68.201 68.677 -0.476 RESID 48 (T): H 8.292 8.292 7.673 0.619 RESID 49 (A): N 123.758 123.758 123.251 0.507 RESID 49 (A): HA 3.923 3.923 4.084 -0.161 RESID 49 (A): C 178.716 178.716 179.380 -0.664 RESID 49 (A): CA 56.172 56.172 55.097 1.075 RESID 49 (A): CB 17.592 17.592 18.171 -0.579 RESID 49 (A): H 8.701 8.701 8.059 0.642 RESID 50 (A): N 119.554 119.554 120.284 -0.730 RESID 50 (A): HA 4.260 4.260 4.343 -0.083 RESID 50 (A): C 181.260 181.260 179.278 1.982 RESID 50 (A): CA 55.470 55.470 54.315 1.155 RESID 50 (A): CB 18.200 18.200 18.393 -0.193 RESID 50 (A): H 8.186 8.186 8.444 -0.258 RESID 51 (R): N 119.700 119.700 119.039 0.661 RESID 51 (R): HA 4.238 4.238 4.103 0.135 RESID 51 (R): C 179.596 179.596 178.560 1.036 RESID 51 (R): CA 59.234 59.234 58.909 0.325 RESID 51 (R): CB 30.561 30.561 29.914 0.647 RESID 51 (R): H 8.148 8.148 7.660 0.488 RESID 52 (L): N 120.257 120.257 119.742 0.515 RESID 52 (L): HA 4.313 4.313 4.129 0.184 RESID 52 (L): C 179.220 179.220 178.903 0.317 RESID 52 (L): CA 58.230 58.230 57.671 0.559 RESID 52 (L): CB 42.589 42.589 41.717 0.872 RESID 52 (L): H 8.461 8.461 7.682 0.779 RESID 53 (E): N 119.122 119.122 120.399 -1.277 RESID 53 (E): HA 4.114 4.114 3.986 0.128 RESID 53 (E): C 179.290 179.290 179.480 -0.190 RESID 53 (E): CA 60.110 60.110 59.938 0.173 RESID 53 (E): CB 29.130 29.130 29.421 -0.291 RESID 53 (E): H 8.879 8.879 8.695 0.184 RESID 54 (S): N 112.922 112.922 114.124 -1.202 RESID 54 (S): HA 4.382 4.382 4.335 0.047 RESID 54 (S): C 176.971 176.971 175.640 1.331 RESID 54 (S): CA 61.234 61.234 61.492 -0.258 RESID 54 (S): CB 63.087 63.087 63.207 -0.120 RESID 54 (S): H 8.072 8.072 8.158 -0.086 RESID 55 (R): N 120.579 120.579 120.182 0.397 RESID 55 (R): HA 4.093 4.093 4.057 0.036 RESID 55 (R): C 177.858 177.858 177.411 0.447 RESID 55 (R): CA 58.856 58.856 58.402 0.454 RESID 55 (R): CB 30.834 30.834 30.811 0.023 RESID 55 (R): H 8.170 8.170 7.554 0.616 RESID 56 (Y): N 113.335 113.335 115.009 -1.674 RESID 56 (Y): HA 4.696 4.696 4.628 0.068 RESID 56 (Y): C 175.981 175.981 174.952 1.029 RESID 56 (Y): CA 58.944 58.944 57.530 1.414 RESID 56 (Y): CB 39.341 39.341 39.493 -0.152 RESID 56 (Y): H 8.063 8.063 8.047 0.016 RESID 57 (G): N 109.507 109.507 109.449 0.058 RESID 57 (G): C 174.616 174.616 173.957 0.659 RESID 57 (G): CA 47.315 47.315 45.276 2.039 RESID 57 (G): H 7.946 7.946 7.930 0.016 RESID 58 (V): N 112.695 112.695 116.950 -4.255 RESID 58 (V): HA 4.648 4.648 4.764 -0.116 RESID 58 (V): C 174.098 174.098 174.399 -0.301 RESID 58 (V): CA 59.427 59.427 59.598 -0.171 RESID 58 (V): CB 34.672 34.672 34.484 0.188 RESID 58 (V): H 7.500 7.500 7.525 -0.025 RESID 59 (S): N 117.143 117.143 115.684 1.459 RESID 59 (S): HA 4.812 4.812 4.889 -0.077 RESID 59 (S): C 173.610 173.610 174.183 -0.573 RESID 59 (S): CA 56.928 56.928 57.217 -0.289 RESID 59 (S): CB 64.255 64.255 65.237 -0.983 RESID 59 (S): H 8.480 8.480 8.054 0.426 RESID 60 (I): N 125.672 125.672 125.579 0.093 RESID 60 (I): HA 4.594 4.594 4.336 0.258 RESID 60 (I): CA 57.845 57.845 58.058 -0.213 RESID 60 (I): CB 39.892 39.892 37.443 2.449 RESID 60 (I): H 8.243 8.243 9.266 -1.023 RESID 61 (P): HA 4.542 4.542 4.595 -0.053 RESID 61 (P): C 177.212 177.212 176.950 0.262 RESID 61 (P): CA 63.301 63.301 62.522 0.779 RESID 61 (P): CB 32.700 32.700 32.306 0.394 RESID 62 (D): N 122.080 122.080 124.120 -2.040 RESID 62 (D): HA 4.447 4.447 4.223 0.224 RESID 62 (D): C 177.266 177.266 177.177 0.089 RESID 62 (D): CA 56.794 56.794 56.962 -0.168 RESID 62 (D): CB 40.598 40.598 40.387 0.211 RESID 62 (D): H 8.739 8.739 8.871 -0.132 RESID 63 (D): N 116.637 116.637 119.354 -2.717 RESID 63 (D): HA 4.536 4.536 4.501 0.035 RESID 63 (D): C 177.138 177.138 178.514 -1.376 RESID 63 (D): CA 54.719 54.719 56.351 -1.632 RESID 63 (D): CB 39.679 39.679 40.602 -0.923 RESID 63 (D): H 8.542 8.542 8.629 -0.087 RESID 64 (V): N 118.521 118.521 119.988 -1.467 RESID 64 (V): HA 3.885 3.885 3.953 -0.068 RESID 64 (V): C 177.138 177.138 177.367 -0.229 RESID 64 (V): CA 64.438 64.438 63.928 0.510 RESID 64 (V): CB 32.334 32.334 31.810 0.524 RESID 64 (V): H 7.442 7.442 7.640 -0.198 RESID 65 (A): N 122.937 122.937 123.437 -0.500 RESID 65 (A): HA 4.019 4.019 4.162 -0.143 RESID 65 (A): C 178.120 178.120 178.962 -0.842 RESID 65 (A): CA 54.601 54.601 55.047 -0.446 RESID 65 (A): CB 18.562 18.562 18.333 0.229 RESID 65 (A): H 8.178 8.178 7.637 0.541 RESID 66 (G): N 102.206 102.206 103.748 -1.542 RESID 66 (G): C 174.236 174.236 174.849 -0.613 RESID 66 (G): CA 45.774 45.774 45.150 0.624 RESID 66 (G): H 8.044 8.044 8.025 0.019 RESID 67 (R): N 117.369 117.369 119.600 -2.231 RESID 67 (R): HA 4.598 4.598 4.616 -0.018 RESID 67 (R): C 176.280 176.280 175.473 0.807 RESID 67 (R): CA 55.833 55.833 55.570 0.263 RESID 67 (R): CB 31.786 31.786 31.659 0.127 RESID 67 (R): H 7.648 7.648 7.728 -0.080 RESID 68 (V): N 116.597 116.597 117.894 -1.297 RESID 68 (V): HA 4.430 4.430 4.451 -0.021 RESID 68 (V): C 175.025 175.025 175.759 -0.734 RESID 68 (V): CA 61.764 61.764 61.422 0.342 RESID 68 (V): CB 33.350 33.350 31.782 1.568 RESID 68 (V): H 7.545 7.545 7.418 0.127 RESID 69 (D): N 120.888 120.888 123.598 -2.710 RESID 69 (D): HA 5.290 5.290 4.998 0.292 RESID 69 (D): C 176.162 176.162 175.601 0.561 RESID 69 (D): CA 55.378 55.378 54.521 0.857 RESID 69 (D): CB 43.861 43.861 42.999 0.862 RESID 69 (D): H 9.059 9.059 9.455 -0.396 RESID 70 (T): N 108.220 108.220 112.329 -4.109 RESID 70 (T): HA 4.946 4.946 4.827 0.119 RESID 70 (T): CA 57.688 57.688 58.593 -0.905 RESID 70 (T): CB 71.200 71.200 70.885 0.315 RESID 70 (T): H 7.454 7.454 8.316 -0.862 RESID 71 (P): HA 4.223 4.223 4.296 -0.073 RESID 71 (P): C 177.322 177.322 177.902 -0.580 RESID 71 (P): CA 65.754 65.754 65.649 0.105 RESID 71 (P): CB 32.774 32.774 31.567 1.207 RESID 72 (R): N 117.563 117.563 118.123 -0.560 RESID 72 (R): HA 3.609 3.609 3.756 -0.147 RESID 72 (R): C 177.718 177.718 178.043 -0.325 RESID 72 (R): CA 60.156 60.156 59.924 0.232 RESID 72 (R): CB 30.532 30.532 29.943 0.589 RESID 72 (R): H 9.024 9.024 7.640 1.384 RESID 73 (E): N 116.378 116.378 118.961 -2.583 RESID 73 (E): HA 4.237 4.237 4.084 0.153 RESID 73 (E): C 179.996 179.996 179.126 0.870 RESID 73 (E): CA 58.893 58.893 58.921 -0.028 RESID 73 (E): CB 29.721 29.721 29.429 0.292 RESID 73 (E): H 7.831 7.831 7.861 -0.030 RESID 74 (L): N 120.607 120.607 121.485 -0.878 RESID 74 (L): HA 4.272 4.272 4.104 0.168 RESID 74 (L): C 177.033 177.033 178.695 -1.662 RESID 74 (L): CA 58.208 58.208 57.688 0.520 RESID 74 (L): CB 42.252 42.252 42.284 -0.032 RESID 74 (L): H 7.764 7.764 7.398 0.366 RESID 75 (L): N 120.986 120.986 120.344 0.642 RESID 75 (L): HA 3.882 3.882 3.950 -0.068 RESID 75 (L): C 178.091 178.091 177.888 0.203 RESID 75 (L): CA 58.433 58.433 58.339 0.094 RESID 75 (L): CB 42.313 42.313 41.681 0.632 RESID 75 (L): H 8.725 8.725 8.585 0.140 RESID 76 (D): N 117.485 117.485 118.946 -1.461 RESID 76 (D): HA 4.473 4.473 4.292 0.181 RESID 76 (D): C 179.996 179.996 178.412 1.584 RESID 76 (D): CA 57.337 57.337 57.721 -0.384 RESID 76 (D): CB 39.834 39.834 40.858 -1.024 RESID 76 (D): H 8.664 8.664 8.129 0.535 RESID 77 (L): N 122.846 122.846 120.852 1.994 RESID 77 (L): HA 4.275 4.275 4.060 0.215 RESID 77 (L): C 179.837 179.837 178.347 1.490 RESID 77 (L): CA 58.235 58.235 58.114 0.121 RESID 77 (L): CB 42.736 42.736 41.978 0.758 RESID 77 (L): H 7.977 7.977 7.861 0.116 RESID 78 (I): N 119.793 119.793 119.823 -0.030 RESID 78 (I): HA 3.740 3.740 3.550 0.190 RESID 78 (I): C 177.681 177.681 177.866 -0.185 RESID 78 (I): CA 64.715 64.715 65.884 -1.169 RESID 78 (I): CB 37.440 37.440 37.527 -0.087 RESID 78 (I): H 8.303 8.303 7.666 0.637 RESID 79 (N): N 107.820 107.820 118.502 -10.682 RESID 79 (N): HA 4.900 4.900 4.343 0.557 RESID 79 (N): C 179.380 179.380 178.176 1.204 RESID 79 (N): CA 55.417 55.417 56.453 -1.036 RESID 79 (N): CB 37.201 37.201 38.232 -1.031 RESID 79 (N): H 8.873 8.873 8.811 0.062 RESID 80 (G): N 109.976 109.976 107.282 2.694 RESID 80 (G): C 175.704 175.704 175.297 0.407 RESID 80 (G): CA 47.052 47.052 46.625 0.427 RESID 80 (G): H 8.383 8.383 8.206 0.177 RESID 81 (A): N 124.020 124.020 125.305 -1.285 RESID 81 (A): HA 4.452 4.452 4.072 0.380 RESID 81 (A): C 180.467 180.467 179.964 0.503 RESID 81 (A): CA 54.255 54.255 54.313 -0.058 RESID 81 (A): CB 18.615 18.615 18.638 -0.023 RESID 81 (A): H 7.620 7.620 7.839 -0.219 RESID 82 (L): N 119.821 119.821 117.655 2.166 RESID 82 (L): HA 4.223 4.223 3.907 0.316 RESID 82 (L): C 178.768 178.768 178.327 0.441 RESID 82 (L): CA 56.948 56.948 57.367 -0.419 RESID 82 (L): CB 42.595 42.595 41.700 0.895 RESID 82 (L): H 8.273 8.273 8.493 -0.220 RESID 83 (A): N 121.346 121.346 119.675 1.671 RESID 83 (A): HA 4.283 4.283 4.084 0.199 RESID 83 (A): C 178.632 178.632 179.380 -0.748 RESID 83 (A): CA 53.920 53.920 54.535 -0.615 RESID 83 (A): CB 18.994 18.994 18.622 0.372 RESID 83 (A): H 7.964 7.964 7.477 0.487 RESID 84 (E): N 117.086 117.086 117.427 -0.341 RESID 84 (E): HA 4.382 4.382 4.312 0.070 RESID 84 (E): C 176.261 176.261 177.133 -0.872 RESID 84 (E): CA 56.611 56.611 57.178 -0.567 RESID 84 (E): CB 29.936 29.936 29.900 0.036 RESID 84 (E): H 7.761 7.761 7.874 -0.113 RESID 85 (A): N 124.161 124.161 120.410 3.751 RESID 85 (A): HA 4.489 4.489 4.390 0.099 RESID 85 (A): C 176.530 176.530 176.347 0.183 RESID 85 (A): CA 52.626 52.626 51.950 0.676 RESID 85 (A): CB 19.492 19.492 19.114 0.378 RESID 85 (A): H 7.840 7.840 7.452 0.388 N HA C CA CB H RESID 3 (T): -2.650 0.195 -0.538 0.259 2.283 0.099 RESID 4 (L): -2.059 0.270 0.469 0.306 1.577 0.353 RESID 5 (L): 0.981 0.530 0.852 0.564 1.452 1.717 RESID 6 (T): 3.037 0.347 0.242 -0.204 2.393 -0.205 RESID 7 (T): 0.754 -0.439 0.116 1.165 0.064 0.326 RESID 8 (D): -2.679 0.189 0.618 -0.500 0.382 -0.343 RESID 9 (D): -0.013 0.116 0.895 -0.053 0.587 0.151 RESID 10 (L): -0.071 0.078 -0.803 0.062 -0.081 0.277 RESID 11 (R): 1.045 0.267 -0.842 1.065 0.740 0.521 RESID 12 (R): -3.175 -0.004 -0.115 0.714 0.353 0.058 RESID 13 (A): -3.840 0.339 0.637 -0.415 0.365 -0.646 RESID 14 (L): 0.789 0.164 0.584 0.419 1.204 0.667 RESID 15 (V): 0.249 0.206 0.385 -0.672 0.815 0.971 RESID 16 (E): 2.115 0.138 0.929 -0.178 0.487 -0.366 RESID 17 (S): 0.763 0.102 -1.206 -0.411 -0.026 0.093 RESID 18 (A): -0.776 0.242 0.075 -0.582 0.546 -0.252 RESID 19 (G): 0.133 ----- 1.673 0.783 ----- 0.314 RESID 20 (E): 0.534 -0.033 0.696 -0.031 0.066 -0.176 RESID 21 (T): -0.003 0.014 1.298 0.992 0.016 0.741 RESID 22 (D): 1.692 0.063 0.418 0.003 -0.396 0.084 RESID 23 (G): -1.804 ----- 0.408 1.394 ----- 0.280 RESID 24 (T): 0.827 0.115 -0.001 -0.014 0.980 -0.180 RESID 25 (D): -2.814 0.223 0.224 -0.196 -0.059 0.020 RESID 26 (L): -2.841 -0.309 -0.001 0.859 0.006 0.127 RESID 27 (S): -0.982 0.031 -0.653 -0.847 0.717 0.278 RESID 28 (G): 1.099 ----- 0.961 0.432 ----- 0.433 RESID 29 (D): 2.997 0.072 1.432 0.747 -2.656 0.510 RESID 30 (F): 3.161 -0.032 1.111 0.722 1.402 -0.141 RESID 31 (L): -1.495 -0.451 -0.968 1.548 0.162 0.272 RESID 32 (D): -6.384 0.507 0.282 -0.609 0.351 -0.075 RESID 33 (L): 1.430 0.014 -1.240 -0.057 -0.102 -0.406 RESID 34 (R): -5.502 0.128 2.143 -0.122 -0.834 -0.177 RESID 35 (F): -0.317 0.179 0.912 0.675 -0.281 -0.007 RESID 36 (E): -1.054 0.328 0.156 -0.020 0.298 0.941 RESID 37 (D): -0.216 0.195 -0.352 0.643 -0.234 -0.060 RESID 38 (I): 0.156 0.059 -0.199 1.046 1.323 -0.009 RESID 39 (G): -1.322 ----- 1.900 0.773 ----- 0.072 RESID 40 (Y): 0.949 -0.078 -0.083 0.715 0.250 -0.567 RESID 41 (D): -0.052 -0.262 -1.294 -0.989 -2.197 -0.301 RESID 42 (S): -1.445 -0.011 -0.681 -0.971 2.985 ----- RESID 43 (L): 0.580 0.170 0.876 0.778 -0.430 -0.277 RESID 44 (A): 3.440 -0.114 1.922 0.751 0.491 0.412 RESID 45 (L): -0.177 -0.147 -0.375 0.916 -0.731 0.499 RESID 46 (M): 1.956 0.301 1.239 -0.852 0.056 -0.561 RESID 47 (E): 1.408 0.216 -0.107 0.067 -0.312 0.659 RESID 48 (T): 2.035 -0.246 -0.070 1.296 -0.476 0.619 RESID 49 (A): 0.507 -0.161 -0.664 1.075 -0.579 0.642 RESID 50 (A): -0.730 -0.083 1.982 1.155 -0.193 -0.258 RESID 51 (R): 0.661 0.135 1.036 0.325 0.647 0.488 RESID 52 (L): 0.515 0.184 0.317 0.559 0.872 0.779 RESID 53 (E): -1.277 0.128 -0.190 0.173 -0.291 0.184 RESID 54 (S): -1.202 0.047 1.331 -0.258 -0.120 -0.086 RESID 55 (R): 0.397 0.036 0.447 0.454 0.023 0.616 RESID 56 (Y): -1.674 0.068 1.029 1.414 -0.152 0.016 RESID 57 (G): 0.058 ----- 0.659 2.039 ----- 0.016 RESID 58 (V): -4.255 -0.116 -0.301 -0.171 0.188 -0.025 RESID 59 (S): 1.459 -0.077 -0.573 -0.289 -0.983 0.426 RESID 60 (I): 0.093 0.258 ----- -0.213 2.449 -1.023 RESID 61 (P): ----- -0.053 0.262 0.779 0.394 ----- RESID 62 (D): -2.040 0.224 0.089 -0.168 0.211 -0.132 RESID 63 (D): -2.717 0.035 -1.376 -1.632 -0.923 -0.087 RESID 64 (V): -1.467 -0.068 -0.229 0.510 0.524 -0.198 RESID 65 (A): -0.500 -0.143 -0.842 -0.446 0.229 0.541 RESID 66 (G): -1.542 ----- -0.613 0.624 ----- 0.019 RESID 67 (R): -2.231 -0.018 0.807 0.263 0.127 -0.080 RESID 68 (V): -1.297 -0.021 -0.734 0.342 1.568 0.127 RESID 69 (D): -2.710 0.292 0.561 0.857 0.862 -0.396 RESID 70 (T): -4.109 0.119 ----- -0.905 0.315 -0.862 RESID 71 (P): ----- -0.073 -0.580 0.105 1.207 ----- RESID 72 (R): -0.560 -0.147 -0.325 0.232 0.589 1.384 RESID 73 (E): -2.583 0.153 0.870 -0.028 0.292 -0.030 RESID 74 (L): -0.878 0.168 -1.662 0.520 -0.032 0.366 RESID 75 (L): 0.642 -0.068 0.203 0.094 0.632 0.140 RESID 76 (D): -1.461 0.181 1.584 -0.384 -1.024 0.535 RESID 77 (L): 1.994 0.215 1.490 0.121 0.758 0.116 RESID 78 (I): -0.030 0.190 -0.185 -1.169 -0.087 0.637 RESID 79 (N): -10.682 0.557 1.204 -1.036 -1.031 0.062 RESID 80 (G): 2.694 ----- 0.407 0.427 ----- 0.177 RESID 81 (A): -1.285 0.380 0.503 -0.058 -0.023 -0.219 RESID 82 (L): 2.166 0.316 0.441 -0.419 0.895 -0.220 RESID 83 (A): 1.671 0.199 -0.748 -0.615 0.372 0.487 RESID 84 (E): -0.341 0.070 -0.872 -0.567 0.036 -0.113 RESID 85 (A): 3.751 0.099 0.183 0.676 0.378 0.388 DATA CS_STAT_INFO N RMS: 2.339 ppm Count: 81 Average Difference: 0.475 +/- 2.304 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 91 Average Difference: -0.094 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 1.012 ppm Count: 82 Average Difference: -0.182 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 0.720 ppm Count: 84 Average Difference: -0.196 +/- 0.697 ppm DATA CS_STAT_INFO CB RMS: 0.937 ppm Count: 77 Average Difference: -0.286 +/- 0.898 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 80 Average Difference: -0.140 +/- 0.454 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.280 4.280 4.844 -0.564 RESID 2 (A): C 173.689 173.689 176.743 -3.054 RESID 2 (A): CA 52.026 52.026 51.984 0.042 RESID 2 (A): CB 20.087 20.087 19.326 0.761 RESID 3 (T): N 117.470 117.470 118.731 -1.261 RESID 3 (T): HA 4.386 4.386 4.366 0.020 RESID 3 (T): C 172.917 172.917 173.228 -0.311 RESID 3 (T): CA 62.723 62.723 61.954 0.769 RESID 3 (T): CB 69.857 69.857 69.517 0.340 RESID 3 (T): H 8.666 8.666 8.480 0.186 RESID 4 (L): N 124.455 124.455 124.952 -0.497 RESID 4 (L): HA 4.360 4.360 4.432 -0.072 RESID 4 (L): C 177.201 177.201 176.025 1.176 RESID 4 (L): CA 54.852 54.852 53.377 1.475 RESID 4 (L): CB 42.706 42.706 42.685 0.021 RESID 4 (L): H 8.154 8.154 7.970 0.184 RESID 5 (L): N 124.433 124.433 119.546 4.887 RESID 5 (L): HA 4.544 4.544 4.480 0.064 RESID 5 (L): C 177.915 177.915 176.730 1.185 RESID 5 (L): CA 55.376 55.376 54.379 0.997 RESID 5 (L): CB 42.862 42.862 42.443 0.419 RESID 5 (L): H 9.421 9.421 7.929 1.492 RESID 6 (T): N 114.654 114.654 111.241 3.413 RESID 6 (T): HA 4.795 4.795 4.745 0.050 RESID 6 (T): C 175.951 175.951 175.906 0.045 RESID 6 (T): CA 60.542 60.542 60.054 0.487 RESID 6 (T): CB 72.503 72.503 70.509 1.994 RESID 6 (T): H 9.044 9.044 9.380 -0.336 RESID 7 (T): N 115.400 115.400 114.159 1.241 RESID 7 (T): HA 3.865 3.865 4.230 -0.365 RESID 7 (T): C 176.562 176.562 176.058 0.504 RESID 7 (T): CA 67.278 67.278 65.975 1.303 RESID 7 (T): CB 68.436 68.436 68.279 0.157 RESID 7 (T): H 8.840 8.840 8.470 0.370 RESID 8 (D): N 119.982 119.982 122.506 -2.524 RESID 8 (D): HA 4.618 4.618 4.468 0.150 RESID 8 (D): C 178.508 178.508 177.831 0.677 RESID 8 (D): CA 57.797 57.797 58.552 -0.755 RESID 8 (D): CB 41.334 41.334 40.922 0.412 RESID 8 (D): H 8.239 8.239 7.710 0.529 RESID 9 (D): N 120.252 120.252 121.322 -1.070 RESID 9 (D): HA 4.543 4.543 4.443 0.100 RESID 9 (D): C 179.377 179.377 178.604 0.773 RESID 9 (D): CA 57.690 57.690 57.524 0.166 RESID 9 (D): CB 41.697 41.697 40.692 1.005 RESID 9 (D): H 7.891 7.891 7.698 0.193 RESID 10 (L): N 121.161 121.161 120.919 0.242 RESID 10 (L): HA 4.205 4.205 4.124 0.081 RESID 10 (L): C 177.462 177.462 178.178 -0.716 RESID 10 (L): CA 57.960 57.960 58.240 -0.280 RESID 10 (L): CB 42.043 42.043 42.051 -0.008 RESID 10 (L): H 8.047 8.047 7.760 0.287 RESID 11 (R): N 119.706 119.706 118.884 0.822 RESID 11 (R): HA 3.551 3.551 3.804 -0.253 RESID 11 (R): C 177.728 177.728 178.444 -0.716 RESID 11 (R): CA 60.583 60.583 59.492 1.091 RESID 11 (R): CB 30.595 30.595 30.119 0.476 RESID 11 (R): H 8.827 8.827 8.117 0.709 RESID 12 (R): N 115.595 115.595 120.074 -4.479 RESID 12 (R): HA 4.028 4.028 4.052 -0.024 RESID 12 (R): C 178.374 178.374 178.533 -0.159 RESID 12 (R): CA 59.735 59.735 58.588 1.147 RESID 12 (R): CB 30.436 30.436 29.663 0.773 RESID 12 (R): H 8.017 8.017 8.205 -0.188 RESID 13 (A): N 119.879 119.879 121.114 -1.235 RESID 13 (A): HA 4.376 4.376 4.365 0.011 RESID 13 (A): C 180.021 180.021 179.810 0.211 RESID 13 (A): CA 55.034 55.034 54.645 0.389 RESID 13 (A): CB 18.637 18.637 18.456 0.181 RESID 13 (A): H 7.718 7.718 8.092 -0.374 RESID 14 (L): N 119.118 119.118 118.109 1.009 RESID 14 (L): HA 4.370 4.370 4.242 0.128 RESID 14 (L): C 180.305 180.305 178.328 1.977 RESID 14 (L): CA 57.631 57.631 57.530 0.101 RESID 14 (L): CB 41.789 41.789 42.161 -0.372 RESID 14 (L): H 8.381 8.381 7.811 0.570 RESID 15 (V): N 120.187 120.187 117.901 2.286 RESID 15 (V): HA 3.923 3.923 3.810 0.113 RESID 15 (V): C 178.980 178.980 177.331 1.649 RESID 15 (V): CA 65.976 65.976 65.404 0.572 RESID 15 (V): CB 32.062 32.062 31.626 0.436 RESID 15 (V): H 8.465 8.465 7.460 1.005 RESID 16 (E): N 119.725 119.725 118.842 0.883 RESID 16 (E): HA 4.206 4.206 4.099 0.107 RESID 16 (E): C 178.468 178.468 178.442 0.026 RESID 16 (E): CA 58.858 58.858 58.930 -0.072 RESID 16 (E): CB 29.824 29.824 29.326 0.498 RESID 16 (E): H 8.244 8.244 7.679 0.565 RESID 17 (S): N 113.737 113.737 114.043 -0.306 RESID 17 (S): HA 4.559 4.559 4.420 0.139 RESID 17 (S): C 174.220 174.220 174.959 -0.739 RESID 17 (S): CA 59.836 59.836 60.030 -0.194 RESID 17 (S): CB 64.116 64.116 64.033 0.083 RESID 17 (S): H 7.801 7.801 7.636 0.165 RESID 18 (A): N 123.111 123.111 124.192 -1.081 RESID 18 (A): HA 4.358 4.358 4.623 -0.265 RESID 18 (A): C 178.204 178.204 176.306 1.898 RESID 18 (A): CA 52.997 52.997 51.420 1.577 RESID 18 (A): CB 19.943 19.943 19.093 0.850 RESID 18 (A): H 7.840 7.840 7.486 0.354 RESID 19 (G): N 107.422 107.422 108.180 -0.758 RESID 19 (G): C 174.345 174.345 175.091 -0.746 RESID 19 (G): CA 45.614 45.614 45.197 0.417 RESID 19 (G): H 8.241 8.241 8.353 -0.112 RESID 20 (E): N 120.167 120.167 119.384 0.783 RESID 20 (E): HA 4.476 4.476 4.433 0.043 RESID 20 (E): C 176.751 176.751 176.211 0.540 RESID 20 (E): CA 56.694 56.694 57.037 -0.343 RESID 20 (E): CB 29.981 29.981 29.660 0.321 RESID 20 (E): H 8.465 8.465 8.616 -0.151 RESID 21 (T): N 113.985 113.985 111.315 2.670 RESID 21 (T): HA 4.506 4.506 4.622 -0.116 RESID 21 (T): C 174.502 174.502 174.477 0.025 RESID 21 (T): CA 61.751 61.751 60.157 1.594 RESID 21 (T): CB 70.068 70.068 70.725 -0.657 RESID 21 (T): H 8.249 8.249 7.378 0.871 RESID 22 (D): N 122.104 122.104 119.183 2.921 RESID 22 (D): HA 4.724 4.724 4.539 0.185 RESID 22 (D): C 176.791 176.791 177.471 -0.680 RESID 22 (D): CA 54.670 54.670 55.096 -0.426 RESID 22 (D): CB 40.849 40.849 40.712 0.137 RESID 22 (D): H 8.485 8.485 8.451 0.034 RESID 23 (G): N 109.344 109.344 106.184 3.160 RESID 23 (G): C 174.744 174.744 173.966 0.778 RESID 23 (G): CA 45.807 45.807 44.860 0.947 RESID 23 (G): H 8.489 8.489 7.879 0.610 RESID 24 (T): N 115.594 115.594 110.949 4.645 RESID 24 (T): HA 4.332 4.332 4.039 0.293 RESID 24 (T): C 174.200 174.200 173.856 0.344 RESID 24 (T): CA 62.961 62.961 62.254 0.707 RESID 24 (T): CB 69.827 69.827 67.744 2.083 RESID 24 (T): H 8.106 8.106 7.937 0.169 RESID 25 (D): N 123.567 123.567 119.649 3.918 RESID 25 (D): HA 4.713 4.713 4.343 0.370 RESID 25 (D): C 176.115 176.115 174.372 1.743 RESID 25 (D): CA 54.341 54.341 55.330 -0.989 RESID 25 (D): CB 40.939 40.939 41.215 -0.276 RESID 25 (D): H 8.590 8.590 8.181 0.409 RESID 26 (L): N 123.589 123.589 121.185 2.404 RESID 26 (L): HA 4.361 4.361 4.396 -0.035 RESID 26 (L): C 176.463 176.463 175.631 0.832 RESID 26 (L): CA 54.279 54.279 57.109 -2.830 RESID 26 (L): CB 41.150 41.150 42.750 -1.600 RESID 26 (L): H 8.448 8.448 8.455 -0.007 RESID 27 (S): N 115.188 115.188 115.033 0.155 RESID 27 (S): HA 4.320 4.320 4.157 0.163 RESID 27 (S): C 175.108 175.108 175.280 -0.172 RESID 27 (S): CA 59.694 59.694 61.135 -1.440 RESID 27 (S): CB 64.214 64.214 62.293 1.921 RESID 27 (S): H 8.248 8.248 8.458 -0.210 RESID 28 (G): N 111.343 111.343 107.527 3.816 RESID 28 (G): C 174.255 174.255 173.694 0.561 RESID 28 (G): CA 45.416 45.416 45.789 -0.373 RESID 28 (G): H 8.568 8.568 8.658 -0.090 RESID 29 (D): N 122.959 122.959 120.360 2.599 RESID 29 (D): HA 4.845 4.845 4.817 0.028 RESID 29 (D): C 176.437 176.437 176.078 0.359 RESID 29 (D): CA 54.266 54.266 53.964 0.302 RESID 29 (D): CB 39.632 39.632 41.742 -2.110 RESID 29 (D): H 8.663 8.663 8.071 0.592 RESID 30 (F): N 121.956 121.956 115.080 6.876 RESID 30 (F): HA 4.723 4.723 4.711 0.012 RESID 30 (F): C 175.418 175.418 175.059 0.359 RESID 30 (F): CA 57.743 57.743 56.975 0.768 RESID 30 (F): CB 40.403 40.403 38.800 1.603 RESID 30 (F): H 8.048 8.048 7.671 0.377 RESID 31 (L): N 118.664 118.664 118.799 -0.135 RESID 31 (L): HA 3.323 3.323 3.892 -0.569 RESID 31 (L): C 176.455 176.455 177.708 -1.253 RESID 31 (L): CA 57.861 57.861 56.158 1.703 RESID 31 (L): CB 42.167 42.167 41.661 0.506 RESID 31 (L): H 7.525 7.525 7.360 0.165 RESID 32 (D): N 111.809 111.809 117.289 -5.480 RESID 32 (D): HA 5.049 5.049 4.534 0.515 RESID 32 (D): C 175.876 175.876 176.101 -0.225 RESID 32 (D): CA 53.700 53.700 55.363 -1.663 RESID 32 (D): CB 41.780 41.780 41.190 0.590 RESID 32 (D): H 8.025 8.025 8.074 -0.049 RESID 33 (L): N 122.121 122.121 116.795 5.326 RESID 33 (L): HA 4.333 4.333 4.633 -0.300 RESID 33 (L): C 174.910 174.910 175.383 -0.473 RESID 33 (L): CA 54.333 54.333 53.449 0.884 RESID 33 (L): CB 42.451 42.451 43.141 -0.690 RESID 33 (L): H 7.213 7.213 7.130 0.083 RESID 34 (R): N 116.262 116.262 117.498 -1.236 RESID 34 (R): HA 4.731 4.731 4.733 -0.002 RESID 34 (R): C 180.010 180.010 177.859 2.151 RESID 34 (R): CA 55.394 55.394 55.238 0.156 RESID 34 (R): CB 30.203 30.203 31.485 -1.282 RESID 34 (R): H 8.434 8.434 8.030 0.404 RESID 35 (F): N 122.494 122.494 119.971 2.523 RESID 35 (F): HA 4.368 4.368 4.218 0.150 RESID 35 (F): C 178.684 178.684 177.676 1.008 RESID 35 (F): CA 62.854 62.854 62.458 0.396 RESID 35 (F): CB 38.035 38.035 38.611 -0.577 RESID 35 (F): H 8.372 8.372 8.066 0.306 RESID 36 (E): N 116.928 116.928 119.553 -2.625 RESID 36 (E): HA 4.359 4.359 4.042 0.317 RESID 36 (E): C 178.439 178.439 178.863 -0.424 RESID 36 (E): CA 59.213 59.213 59.920 -0.707 RESID 36 (E): CB 29.371 29.371 29.025 0.346 RESID 36 (E): H 9.628 9.628 8.679 0.949 RESID 37 (D): N 118.437 118.437 117.509 0.928 RESID 37 (D): HA 4.803 4.803 4.476 0.327 RESID 37 (D): C 177.830 177.830 177.112 0.718 RESID 37 (D): CA 56.451 56.451 56.611 -0.160 RESID 37 (D): CB 41.326 41.326 40.935 0.390 RESID 37 (D): H 7.590 7.590 8.430 -0.840 RESID 38 (I): N 113.604 113.604 113.014 0.590 RESID 38 (I): HA 4.576 4.576 4.596 -0.020 RESID 38 (I): C 176.099 176.099 176.137 -0.038 RESID 38 (I): CA 62.157 62.157 60.373 1.784 RESID 38 (I): CB 38.774 38.774 37.983 0.791 RESID 38 (I): H 7.705 7.705 7.197 0.508 RESID 39 (G): N 106.766 106.766 109.169 -2.403 RESID 39 (G): C 176.099 176.099 174.436 1.663 RESID 39 (G): CA 46.338 46.338 46.103 0.235 RESID 39 (G): H 7.736 7.736 7.793 -0.057 RESID 40 (Y): N 121.301 121.301 121.003 0.298 RESID 40 (Y): HA 4.587 4.587 4.505 0.082 RESID 40 (Y): C 174.516 174.516 175.528 -1.012 RESID 40 (Y): CA 58.402 58.402 58.602 -0.200 RESID 40 (Y): CB 40.246 40.246 37.961 2.285 RESID 40 (Y): H 7.985 7.985 8.096 -0.111 RESID 41 (D): N 123.242 123.242 124.796 -1.554 RESID 41 (D): HA 4.748 4.748 4.742 0.006 RESID 41 (D): C 175.766 175.766 177.177 -1.411 RESID 41 (D): CA 52.574 52.574 54.618 -2.044 RESID 41 (D): CB 41.752 41.752 42.466 -0.714 RESID 41 (D): H 8.032 8.032 8.289 -0.257 RESID 42 (S): N 114.147 114.147 115.380 -1.233 RESID 42 (S): HA 4.203 4.203 4.231 -0.028 RESID 42 (S): C 175.951 175.951 176.570 -0.619 RESID 42 (S): CA 60.495 60.495 61.355 -0.860 RESID 42 (S): CB 65.773 65.773 62.920 2.853 RESID 43 (L): N 124.030 124.030 123.189 0.841 RESID 43 (L): HA 4.253 4.253 4.040 0.213 RESID 43 (L): C 178.993 178.993 177.928 1.065 RESID 43 (L): CA 58.450 58.450 57.804 0.646 RESID 43 (L): CB 41.124 41.124 41.631 -0.507 RESID 43 (L): H 7.823 7.823 8.136 -0.313 RESID 44 (A): N 123.003 123.003 119.861 3.142 RESID 44 (A): HA 4.292 4.292 4.009 0.283 RESID 44 (A): C 181.850 181.850 179.456 2.394 RESID 44 (A): CA 55.114 55.114 54.580 0.534 RESID 44 (A): CB 18.739 18.739 17.794 0.945 RESID 44 (A): H 8.122 8.122 7.905 0.217 RESID 45 (L): N 120.894 120.894 120.948 -0.054 RESID 45 (L): HA 3.889 3.889 4.111 -0.222 RESID 45 (L): C 178.320 178.320 178.658 -0.338 RESID 45 (L): CA 58.231 58.231 57.539 0.692 RESID 45 (L): CB 41.328 41.328 42.153 -0.825 RESID 45 (L): H 8.399 8.399 7.993 0.406 RESID 46 (M): N 119.837 119.837 118.174 1.663 RESID 46 (M): HA 4.195 4.195 3.925 0.270 RESID 46 (M): C 179.596 179.596 178.392 1.204 RESID 46 (M): CA 58.925 58.925 59.583 -0.658 RESID 46 (M): CB 32.262 32.262 32.228 0.034 RESID 46 (M): H 8.240 8.240 8.482 -0.242 RESID 47 (E): N 120.516 120.516 118.366 2.150 RESID 47 (E): HA 4.196 4.196 4.032 0.164 RESID 47 (E): C 179.213 179.213 179.397 -0.184 RESID 47 (E): CA 59.435 59.435 59.425 0.010 RESID 47 (E): CB 29.094 29.094 29.065 0.029 RESID 47 (E): H 8.460 8.460 7.834 0.626 RESID 48 (T): N 118.558 118.558 116.308 2.250 RESID 48 (T): HA 3.939 3.939 4.087 -0.148 RESID 48 (T): C 176.261 176.261 176.380 -0.119 RESID 48 (T): CA 67.890 67.890 66.287 1.603 RESID 48 (T): CB 68.201 68.201 68.683 -0.482 RESID 48 (T): H 8.292 8.292 7.567 0.725 RESID 49 (A): N 123.758 123.758 123.283 0.475 RESID 49 (A): HA 3.923 3.923 4.018 -0.095 RESID 49 (A): C 178.716 178.716 179.351 -0.635 RESID 49 (A): CA 56.172 56.172 55.088 1.084 RESID 49 (A): CB 17.592 17.592 18.144 -0.552 RESID 49 (A): H 8.701 8.701 7.971 0.730 RESID 50 (A): N 119.554 119.554 119.232 0.322 RESID 50 (A): HA 4.260 4.260 4.320 -0.060 RESID 50 (A): C 181.260 181.260 179.554 1.706 RESID 50 (A): CA 55.470 55.470 54.507 0.964 RESID 50 (A): CB 18.200 18.200 18.479 -0.279 RESID 50 (A): H 8.186 8.186 8.170 0.016 RESID 51 (R): N 119.700 119.700 117.810 1.890 RESID 51 (R): HA 4.238 4.238 4.169 0.069 RESID 51 (R): C 179.596 179.596 178.692 0.904 RESID 51 (R): CA 59.234 59.234 58.213 1.021 RESID 51 (R): CB 30.561 30.561 29.554 1.007 RESID 51 (R): H 8.148 8.148 7.686 0.462 RESID 52 (L): N 120.257 120.257 120.445 -0.188 RESID 52 (L): HA 4.313 4.313 4.118 0.195 RESID 52 (L): C 179.220 179.220 179.051 0.169 RESID 52 (L): CA 58.230 58.230 57.710 0.520 RESID 52 (L): CB 42.589 42.589 41.629 0.960 RESID 52 (L): H 8.461 8.461 7.754 0.707 RESID 53 (E): N 119.122 119.122 119.320 -0.198 RESID 53 (E): HA 4.114 4.114 3.999 0.115 RESID 53 (E): C 179.290 179.290 179.631 -0.341 RESID 53 (E): CA 60.110 60.110 59.867 0.243 RESID 53 (E): CB 29.130 29.130 29.496 -0.366 RESID 53 (E): H 8.879 8.879 8.319 0.560 RESID 54 (S): N 112.922 112.922 115.052 -2.130 RESID 54 (S): HA 4.382 4.382 4.262 0.120 RESID 54 (S): C 176.971 176.971 175.739 1.232 RESID 54 (S): CA 61.234 61.234 61.441 -0.207 RESID 54 (S): CB 63.087 63.087 63.281 -0.194 RESID 54 (S): H 8.072 8.072 7.985 0.087 RESID 55 (R): N 120.579 120.579 121.366 -0.787 RESID 55 (R): HA 4.093 4.093 3.952 0.141 RESID 55 (R): C 177.858 177.858 177.680 0.178 RESID 55 (R): CA 58.856 58.856 58.360 0.496 RESID 55 (R): CB 30.834 30.834 30.512 0.323 RESID 55 (R): H 8.170 8.170 7.741 0.429 RESID 56 (Y): N 113.335 113.335 115.053 -1.718 RESID 56 (Y): HA 4.696 4.696 4.605 0.091 RESID 56 (Y): C 175.981 175.981 175.312 0.669 RESID 56 (Y): CA 58.944 58.944 57.379 1.565 RESID 56 (Y): CB 39.341 39.341 39.203 0.138 RESID 56 (Y): H 8.063 8.063 7.670 0.393 RESID 57 (G): N 109.507 109.507 108.982 0.525 RESID 57 (G): C 174.616 174.616 174.178 0.438 RESID 57 (G): CA 47.315 47.315 45.275 2.040 RESID 57 (G): H 7.946 7.946 7.799 0.147 RESID 58 (V): N 112.695 112.695 117.173 -4.478 RESID 58 (V): HA 4.648 4.648 4.674 -0.026 RESID 58 (V): C 174.098 174.098 173.386 0.712 RESID 58 (V): CA 59.427 59.427 59.962 -0.535 RESID 58 (V): CB 34.672 34.672 34.929 -0.257 RESID 58 (V): H 7.500 7.500 8.058 -0.558 RESID 59 (S): N 117.143 117.143 114.261 2.882 RESID 59 (S): HA 4.812 4.812 5.247 -0.435 RESID 59 (S): C 173.610 173.610 173.690 -0.080 RESID 59 (S): CA 56.928 56.928 57.249 -0.321 RESID 59 (S): CB 64.255 64.255 65.208 -0.953 RESID 59 (S): H 8.480 8.480 8.127 0.353 RESID 60 (I): N 125.672 125.672 125.264 0.408 RESID 60 (I): HA 4.594 4.594 4.440 0.154 RESID 60 (I): CA 57.845 57.845 58.687 -0.842 RESID 60 (I): CB 39.892 39.892 38.303 1.589 RESID 60 (I): H 8.243 8.243 9.168 -0.925 RESID 61 (P): HA 4.542 4.542 4.575 -0.033 RESID 61 (P): C 177.212 177.212 177.165 0.047 RESID 61 (P): CA 63.301 63.301 62.142 1.159 RESID 61 (P): CB 32.700 32.700 32.528 0.172 RESID 62 (D): N 122.080 122.080 121.374 0.706 RESID 62 (D): HA 4.447 4.447 4.214 0.233 RESID 62 (D): C 177.266 177.266 177.568 -0.302 RESID 62 (D): CA 56.794 56.794 57.128 -0.334 RESID 62 (D): CB 40.598 40.598 40.708 -0.110 RESID 62 (D): H 8.739 8.739 8.664 0.075 RESID 63 (D): N 116.637 116.637 119.604 -2.967 RESID 63 (D): HA 4.536 4.536 4.451 0.085 RESID 63 (D): C 177.138 177.138 178.392 -1.254 RESID 63 (D): CA 54.719 54.719 56.303 -1.584 RESID 63 (D): CB 39.679 39.679 40.655 -0.976 RESID 63 (D): H 8.542 8.542 8.654 -0.112 RESID 64 (V): N 118.521 118.521 119.918 -1.397 RESID 64 (V): HA 3.885 3.885 3.903 -0.018 RESID 64 (V): C 177.138 177.138 177.853 -0.715 RESID 64 (V): CA 64.438 64.438 64.305 0.133 RESID 64 (V): CB 32.334 32.334 31.962 0.372 RESID 64 (V): H 7.442 7.442 7.421 0.021 RESID 65 (A): N 122.937 122.937 123.549 -0.612 RESID 65 (A): HA 4.019 4.019 4.148 -0.129 RESID 65 (A): C 178.120 178.120 179.252 -1.132 RESID 65 (A): CA 54.601 54.601 55.069 -0.468 RESID 65 (A): CB 18.562 18.562 18.280 0.282 RESID 65 (A): H 8.178 8.178 7.894 0.284 RESID 66 (G): N 102.206 102.206 104.085 -1.879 RESID 66 (G): C 174.236 174.236 174.724 -0.488 RESID 66 (G): CA 45.774 45.774 45.014 0.760 RESID 66 (G): H 8.044 8.044 7.787 0.257 RESID 67 (R): N 117.369 117.369 120.715 -3.346 RESID 67 (R): HA 4.598 4.598 4.458 0.140 RESID 67 (R): C 176.280 176.280 175.888 0.392 RESID 67 (R): CA 55.833 55.833 55.775 0.058 RESID 67 (R): CB 31.786 31.786 30.721 1.065 RESID 67 (R): H 7.648 7.648 7.788 -0.140 RESID 68 (V): N 116.597 116.597 114.676 1.921 RESID 68 (V): HA 4.430 4.430 4.383 0.047 RESID 68 (V): C 175.025 175.025 173.931 1.094 RESID 68 (V): CA 61.764 61.764 60.668 1.096 RESID 68 (V): CB 33.350 33.350 33.836 -0.486 RESID 68 (V): H 7.545 7.545 7.176 0.369 RESID 69 (D): N 120.888 120.888 119.679 1.209 RESID 69 (D): HA 5.290 5.290 5.160 0.130 RESID 69 (D): C 176.162 176.162 175.739 0.423 RESID 69 (D): CA 55.378 55.378 55.278 0.100 RESID 69 (D): CB 43.861 43.861 44.015 -0.154 RESID 69 (D): H 9.059 9.059 9.613 -0.554 RESID 70 (T): N 108.220 108.220 112.452 -4.232 RESID 70 (T): HA 4.946 4.946 4.938 0.008 RESID 70 (T): CA 57.688 57.688 58.527 -0.839 RESID 70 (T): CB 71.200 71.200 70.185 1.015 RESID 70 (T): H 7.454 7.454 8.850 -1.396 RESID 71 (P): HA 4.223 4.223 4.415 -0.192 RESID 71 (P): C 177.322 177.322 177.778 -0.456 RESID 71 (P): CA 65.754 65.754 65.488 0.266 RESID 71 (P): CB 32.774 32.774 31.723 1.051 RESID 72 (R): N 117.563 117.563 118.403 -0.840 RESID 72 (R): HA 3.609 3.609 3.873 -0.264 RESID 72 (R): C 177.718 177.718 177.912 -0.194 RESID 72 (R): CA 60.156 60.156 59.720 0.436 RESID 72 (R): CB 30.532 30.532 29.922 0.610 RESID 72 (R): H 9.024 9.024 7.704 1.320 RESID 73 (E): N 116.378 116.378 118.456 -2.078 RESID 73 (E): HA 4.237 4.237 4.096 0.141 RESID 73 (E): C 179.996 179.996 179.072 0.924 RESID 73 (E): CA 58.893 58.893 58.971 -0.078 RESID 73 (E): CB 29.721 29.721 29.329 0.392 RESID 73 (E): H 7.831 7.831 7.831 0.000 RESID 74 (L): N 120.607 120.607 120.503 0.104 RESID 74 (L): HA 4.272 4.272 4.192 0.080 RESID 74 (L): C 177.033 177.033 178.302 -1.269 RESID 74 (L): CA 58.208 58.208 57.213 0.995 RESID 74 (L): CB 42.252 42.252 42.097 0.155 RESID 74 (L): H 7.764 7.764 7.239 0.525 RESID 75 (L): N 120.986 120.986 121.247 -0.261 RESID 75 (L): HA 3.882 3.882 3.936 -0.054 RESID 75 (L): C 178.091 178.091 177.984 0.107 RESID 75 (L): CA 58.433 58.433 58.340 0.093 RESID 75 (L): CB 42.313 42.313 41.758 0.555 RESID 75 (L): H 8.725 8.725 7.623 1.102 RESID 76 (D): N 117.485 117.485 119.287 -1.802 RESID 76 (D): HA 4.473 4.473 4.271 0.202 RESID 76 (D): C 179.996 179.996 178.772 1.224 RESID 76 (D): CA 57.337 57.337 57.938 -0.601 RESID 76 (D): CB 39.834 39.834 40.710 -0.876 RESID 76 (D): H 8.664 8.664 7.952 0.712 RESID 77 (L): N 122.846 122.846 121.163 1.683 RESID 77 (L): HA 4.275 4.275 4.045 0.230 RESID 77 (L): C 179.837 179.837 178.514 1.323 RESID 77 (L): CA 58.235 58.235 58.091 0.144 RESID 77 (L): CB 42.736 42.736 41.997 0.739 RESID 77 (L): H 7.977 7.977 7.674 0.303 RESID 78 (I): N 119.793 119.793 118.537 1.256 RESID 78 (I): HA 3.740 3.740 3.553 0.187 RESID 78 (I): C 177.681 177.681 177.853 -0.172 RESID 78 (I): CA 64.715 64.715 65.540 -0.825 RESID 78 (I): CB 37.440 37.440 37.428 0.012 RESID 78 (I): H 8.303 8.303 7.654 0.649 RESID 79 (N): N 107.820 107.820 119.330 -11.510 RESID 79 (N): HA 4.900 4.900 4.264 0.636 RESID 79 (N): C 179.380 179.380 177.904 1.476 RESID 79 (N): CA 55.417 55.417 56.609 -1.192 RESID 79 (N): CB 37.201 37.201 38.194 -0.993 RESID 79 (N): H 8.873 8.873 8.478 0.395 RESID 80 (G): N 109.976 109.976 107.315 2.661 RESID 80 (G): C 175.704 175.704 175.316 0.388 RESID 80 (G): CA 47.052 47.052 46.556 0.496 RESID 80 (G): H 8.383 8.383 8.494 -0.111 RESID 81 (A): N 124.020 124.020 124.456 -0.436 RESID 81 (A): HA 4.452 4.452 4.185 0.267 RESID 81 (A): C 180.467 180.467 180.222 0.245 RESID 81 (A): CA 54.255 54.255 54.309 -0.054 RESID 81 (A): CB 18.615 18.615 18.320 0.295 RESID 81 (A): H 7.620 7.620 7.834 -0.214 RESID 82 (L): N 119.821 119.821 120.205 -0.384 RESID 82 (L): HA 4.223 4.223 3.882 0.341 RESID 82 (L): C 178.768 178.768 178.303 0.465 RESID 82 (L): CA 56.948 56.948 58.012 -1.064 RESID 82 (L): CB 42.595 42.595 41.769 0.826 RESID 82 (L): H 8.273 8.273 8.567 -0.294 RESID 83 (A): N 121.346 121.346 119.259 2.087 RESID 83 (A): HA 4.283 4.283 4.163 0.120 RESID 83 (A): C 178.632 178.632 178.252 0.380 RESID 83 (A): CA 53.920 53.920 54.320 -0.400 RESID 83 (A): CB 18.994 18.994 18.316 0.678 RESID 83 (A): H 7.964 7.964 7.641 0.323 RESID 84 (E): N 117.086 117.086 118.068 -0.982 RESID 84 (E): HA 4.382 4.382 4.292 0.090 RESID 84 (E): C 176.261 176.261 176.477 -0.216 RESID 84 (E): CA 56.611 56.611 56.380 0.231 RESID 84 (E): CB 29.936 29.936 30.225 -0.289 RESID 84 (E): H 7.761 7.761 7.928 -0.167 RESID 85 (A): N 124.161 124.161 121.746 2.415 RESID 85 (A): HA 4.489 4.489 4.432 0.057 RESID 85 (A): C 176.530 176.530 176.822 -0.292 RESID 85 (A): CA 52.626 52.626 52.037 0.589 RESID 85 (A): CB 19.492 19.492 20.120 -0.628 RESID 85 (A): H 7.840 7.840 7.381 0.459 N HA C CA CB H RESID 3 (T): -1.261 0.020 -0.311 0.769 0.340 0.186 RESID 4 (L): -0.497 -0.072 1.176 1.475 0.021 0.184 RESID 5 (L): 4.887 0.064 1.185 0.997 0.419 1.492 RESID 6 (T): 3.413 0.050 0.045 0.487 1.994 -0.336 RESID 7 (T): 1.241 -0.365 0.504 1.303 0.157 0.370 RESID 8 (D): -2.524 0.150 0.677 -0.755 0.412 0.529 RESID 9 (D): -1.070 0.100 0.773 0.166 1.005 0.193 RESID 10 (L): 0.242 0.081 -0.716 -0.280 -0.008 0.287 RESID 11 (R): 0.822 -0.253 -0.716 1.091 0.476 0.709 RESID 12 (R): -4.479 -0.024 -0.159 1.147 0.773 -0.188 RESID 13 (A): -1.235 0.011 0.211 0.389 0.181 -0.374 RESID 14 (L): 1.009 0.128 1.977 0.101 -0.372 0.570 RESID 15 (V): 2.286 0.113 1.649 0.572 0.436 1.005 RESID 16 (E): 0.883 0.107 0.026 -0.072 0.498 0.565 RESID 17 (S): -0.306 0.139 -0.739 -0.194 0.083 0.165 RESID 18 (A): -1.081 -0.265 1.898 1.577 0.850 0.354 RESID 19 (G): -0.758 ----- -0.746 0.417 ----- -0.112 RESID 20 (E): 0.783 0.043 0.540 -0.343 0.321 -0.151 RESID 21 (T): 2.670 -0.116 0.025 1.594 -0.657 0.871 RESID 22 (D): 2.921 0.185 -0.680 -0.426 0.137 0.034 RESID 23 (G): 3.160 ----- 0.778 0.947 ----- 0.610 RESID 24 (T): 4.645 0.293 0.344 0.707 2.083 0.169 RESID 25 (D): 3.918 0.370 1.743 -0.989 -0.276 0.409 RESID 26 (L): 2.404 -0.035 0.832 -2.830 -1.600 -0.007 RESID 27 (S): 0.155 0.163 -0.172 -1.440 1.921 -0.210 RESID 28 (G): 3.816 ----- 0.561 -0.373 ----- -0.090 RESID 29 (D): 2.599 0.028 0.359 0.302 -2.110 0.592 RESID 30 (F): 6.876 0.012 0.359 0.768 1.603 0.377 RESID 31 (L): -0.135 -0.569 -1.253 1.703 0.506 0.165 RESID 32 (D): -5.480 0.515 -0.225 -1.663 0.590 -0.049 RESID 33 (L): 5.326 -0.300 -0.473 0.884 -0.690 0.083 RESID 34 (R): -1.236 -0.002 2.151 0.156 -1.282 0.404 RESID 35 (F): 2.523 0.150 1.008 0.396 -0.577 0.306 RESID 36 (E): -2.625 0.317 -0.424 -0.707 0.346 0.949 RESID 37 (D): 0.928 0.327 0.718 -0.160 0.390 -0.840 RESID 38 (I): 0.590 -0.020 -0.038 1.784 0.791 0.508 RESID 39 (G): -2.403 ----- 1.663 0.235 ----- -0.057 RESID 40 (Y): 0.298 0.082 -1.012 -0.200 2.285 -0.111 RESID 41 (D): -1.554 0.006 -1.411 -2.044 -0.714 -0.257 RESID 42 (S): -1.233 -0.028 -0.619 -0.860 2.853 ----- RESID 43 (L): 0.841 0.213 1.065 0.646 -0.507 -0.313 RESID 44 (A): 3.142 0.283 2.394 0.534 0.945 0.217 RESID 45 (L): -0.054 -0.222 -0.338 0.692 -0.825 0.406 RESID 46 (M): 1.663 0.270 1.204 -0.658 0.034 -0.242 RESID 47 (E): 2.150 0.164 -0.184 0.010 0.029 0.626 RESID 48 (T): 2.250 -0.148 -0.119 1.603 -0.482 0.725 RESID 49 (A): 0.475 -0.095 -0.635 1.084 -0.552 0.730 RESID 50 (A): 0.322 -0.060 1.706 0.964 -0.279 0.016 RESID 51 (R): 1.890 0.069 0.904 1.021 1.007 0.462 RESID 52 (L): -0.188 0.195 0.169 0.520 0.960 0.707 RESID 53 (E): -0.198 0.115 -0.341 0.243 -0.366 0.560 RESID 54 (S): -2.130 0.120 1.232 -0.207 -0.194 0.087 RESID 55 (R): -0.787 0.141 0.178 0.496 0.323 0.429 RESID 56 (Y): -1.718 0.091 0.669 1.565 0.138 0.393 RESID 57 (G): 0.525 ----- 0.438 2.040 ----- 0.147 RESID 58 (V): -4.478 -0.026 0.712 -0.535 -0.257 -0.558 RESID 59 (S): 2.882 -0.435 -0.080 -0.321 -0.953 0.353 RESID 60 (I): 0.408 0.154 ----- -0.842 1.589 -0.925 RESID 61 (P): ----- -0.033 0.047 1.159 0.172 ----- RESID 62 (D): 0.706 0.233 -0.302 -0.334 -0.110 0.075 RESID 63 (D): -2.967 0.085 -1.254 -1.584 -0.976 -0.112 RESID 64 (V): -1.397 -0.018 -0.715 0.133 0.372 0.021 RESID 65 (A): -0.612 -0.129 -1.132 -0.468 0.282 0.284 RESID 66 (G): -1.879 ----- -0.488 0.760 ----- 0.257 RESID 67 (R): -3.346 0.140 0.392 0.058 1.065 -0.140 RESID 68 (V): 1.921 0.047 1.094 1.096 -0.486 0.369 RESID 69 (D): 1.209 0.130 0.423 0.100 -0.154 -0.554 RESID 70 (T): -4.232 0.008 ----- -0.839 1.015 -1.396 RESID 71 (P): ----- -0.192 -0.456 0.266 1.051 ----- RESID 72 (R): -0.840 -0.264 -0.194 0.436 0.610 1.320 RESID 73 (E): -2.078 0.141 0.924 -0.078 0.392 0.000 RESID 74 (L): 0.104 0.080 -1.269 0.995 0.155 0.525 RESID 75 (L): -0.261 -0.054 0.107 0.093 0.555 1.102 RESID 76 (D): -1.802 0.202 1.224 -0.601 -0.876 0.712 RESID 77 (L): 1.683 0.230 1.323 0.144 0.739 0.303 RESID 78 (I): 1.256 0.187 -0.172 -0.825 0.012 0.649 RESID 79 (N): -11.510 0.636 1.476 -1.192 -0.993 0.395 RESID 80 (G): 2.661 ----- 0.388 0.496 ----- -0.111 RESID 81 (A): -0.436 0.267 0.245 -0.054 0.295 -0.214 RESID 82 (L): -0.384 0.341 0.465 -1.064 0.826 -0.294 RESID 83 (A): 2.087 0.120 0.380 -0.400 0.678 0.323 RESID 84 (E): -0.982 0.090 -0.216 0.231 -0.289 -0.167 RESID 85 (A): 2.415 0.057 -0.292 0.589 -0.628 0.459 DATA CS_STAT_INFO N RMS: 2.668 ppm Count: 81 Average Difference: -0.232 +/- 2.674 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 91 Average Difference: -0.059 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.961 ppm Count: 82 Average Difference: -0.237 +/- 0.937 ppm DATA CS_STAT_INFO CA RMS: 0.923 ppm Count: 84 Average Difference: -0.174 +/- 0.912 ppm DATA CS_STAT_INFO CB RMS: 0.898 ppm Count: 77 Average Difference: -0.237 +/- 0.872 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 80 Average Difference: -0.212 +/- 0.477 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.280 4.280 4.643 -0.363 RESID 2 (A): C 173.689 173.689 176.839 -3.150 RESID 2 (A): CA 52.026 52.026 52.638 -0.612 RESID 2 (A): CB 20.087 20.087 20.867 -0.780 RESID 3 (T): N 117.470 117.470 119.107 -1.637 RESID 3 (T): HA 4.386 4.386 4.368 0.018 RESID 3 (T): C 172.917 172.917 173.380 -0.463 RESID 3 (T): CA 62.723 62.723 62.314 0.409 RESID 3 (T): CB 69.857 69.857 67.765 2.092 RESID 3 (T): H 8.666 8.666 8.373 0.293 RESID 4 (L): N 124.455 124.455 125.638 -1.183 RESID 4 (L): HA 4.360 4.360 4.345 0.015 RESID 4 (L): C 177.201 177.201 176.217 0.984 RESID 4 (L): CA 54.852 54.852 53.195 1.657 RESID 4 (L): CB 42.706 42.706 42.142 0.564 RESID 4 (L): H 8.154 8.154 7.776 0.378 RESID 5 (L): N 124.433 124.433 122.050 2.383 RESID 5 (L): HA 4.544 4.544 4.429 0.115 RESID 5 (L): C 177.915 177.915 177.117 0.798 RESID 5 (L): CA 55.376 55.376 54.504 0.872 RESID 5 (L): CB 42.862 42.862 42.182 0.680 RESID 5 (L): H 9.421 9.421 8.106 1.315 RESID 6 (T): N 114.654 114.654 112.174 2.480 RESID 6 (T): HA 4.795 4.795 4.546 0.249 RESID 6 (T): C 175.951 175.951 175.665 0.286 RESID 6 (T): CA 60.542 60.542 60.549 -0.007 RESID 6 (T): CB 72.503 72.503 70.278 2.225 RESID 6 (T): H 9.044 9.044 9.400 -0.356 RESID 7 (T): N 115.400 115.400 114.952 0.448 RESID 7 (T): HA 3.865 3.865 4.135 -0.270 RESID 7 (T): C 176.562 176.562 176.440 0.122 RESID 7 (T): CA 67.278 67.278 66.775 0.503 RESID 7 (T): CB 68.436 68.436 68.332 0.104 RESID 7 (T): H 8.840 8.840 8.549 0.291 RESID 8 (D): N 119.982 119.982 120.731 -0.749 RESID 8 (D): HA 4.618 4.618 4.519 0.099 RESID 8 (D): C 178.508 178.508 178.158 0.350 RESID 8 (D): CA 57.797 57.797 58.229 -0.432 RESID 8 (D): CB 41.334 41.334 40.434 0.900 RESID 8 (D): H 8.239 8.239 8.780 -0.541 RESID 9 (D): N 120.252 120.252 121.364 -1.112 RESID 9 (D): HA 4.543 4.543 4.532 0.011 RESID 9 (D): C 179.377 179.377 178.668 0.709 RESID 9 (D): CA 57.690 57.690 57.452 0.238 RESID 9 (D): CB 41.697 41.697 40.928 0.769 RESID 9 (D): H 7.891 7.891 7.614 0.277 RESID 10 (L): N 121.161 121.161 122.072 -0.911 RESID 10 (L): HA 4.205 4.205 4.111 0.094 RESID 10 (L): C 177.462 177.462 177.967 -0.505 RESID 10 (L): CA 57.960 57.960 58.035 -0.075 RESID 10 (L): CB 42.043 42.043 41.941 0.102 RESID 10 (L): H 8.047 8.047 7.892 0.155 RESID 11 (R): N 119.706 119.706 119.184 0.522 RESID 11 (R): HA 3.551 3.551 3.662 -0.111 RESID 11 (R): C 177.728 177.728 178.460 -0.732 RESID 11 (R): CA 60.583 60.583 59.958 0.625 RESID 11 (R): CB 30.595 30.595 29.991 0.605 RESID 11 (R): H 8.827 8.827 8.597 0.230 RESID 12 (R): N 115.595 115.595 118.738 -3.143 RESID 12 (R): HA 4.028 4.028 4.014 0.014 RESID 12 (R): C 178.374 178.374 178.624 -0.250 RESID 12 (R): CA 59.735 59.735 59.216 0.519 RESID 12 (R): CB 30.436 30.436 30.143 0.293 RESID 12 (R): H 8.017 8.017 8.423 -0.406 RESID 13 (A): N 119.879 119.879 123.469 -3.590 RESID 13 (A): HA 4.376 4.376 4.435 -0.059 RESID 13 (A): C 180.021 180.021 179.815 0.206 RESID 13 (A): CA 55.034 55.034 54.909 0.125 RESID 13 (A): CB 18.637 18.637 18.629 0.008 RESID 13 (A): H 7.718 7.718 8.409 -0.691 RESID 14 (L): N 119.118 119.118 119.977 -0.859 RESID 14 (L): HA 4.370 4.370 4.256 0.114 RESID 14 (L): C 180.305 180.305 179.127 1.178 RESID 14 (L): CA 57.631 57.631 57.480 0.152 RESID 14 (L): CB 41.789 41.789 42.122 -0.333 RESID 14 (L): H 8.381 8.381 8.182 0.199 RESID 15 (V): N 120.187 120.187 120.010 0.177 RESID 15 (V): HA 3.923 3.923 3.639 0.284 RESID 15 (V): C 178.980 178.980 178.298 0.682 RESID 15 (V): CA 65.976 65.976 66.614 -0.638 RESID 15 (V): CB 32.062 32.062 31.760 0.302 RESID 15 (V): H 8.465 8.465 7.754 0.711 RESID 16 (E): N 119.725 119.725 119.682 0.043 RESID 16 (E): HA 4.206 4.206 4.041 0.165 RESID 16 (E): C 178.468 178.468 178.989 -0.521 RESID 16 (E): CA 58.858 58.858 59.200 -0.342 RESID 16 (E): CB 29.824 29.824 29.478 0.346 RESID 16 (E): H 8.244 8.244 8.537 -0.293 RESID 17 (S): N 113.737 113.737 114.466 -0.729 RESID 17 (S): HA 4.559 4.559 4.335 0.224 RESID 17 (S): C 174.220 174.220 175.227 -1.007 RESID 17 (S): CA 59.836 59.836 60.861 -1.024 RESID 17 (S): CB 64.116 64.116 63.023 1.093 RESID 17 (S): H 7.801 7.801 7.920 -0.119 RESID 18 (A): N 123.111 123.111 122.035 1.076 RESID 18 (A): HA 4.358 4.358 4.381 -0.023 RESID 18 (A): C 178.204 178.204 178.132 0.072 RESID 18 (A): CA 52.997 52.997 52.800 0.198 RESID 18 (A): CB 19.943 19.943 19.670 0.273 RESID 18 (A): H 7.840 7.840 7.604 0.236 RESID 19 (G): N 107.422 107.422 107.312 0.110 RESID 19 (G): C 174.345 174.345 173.018 1.327 RESID 19 (G): CA 45.614 45.614 44.589 1.025 RESID 19 (G): H 8.241 8.241 7.903 0.338 RESID 20 (E): N 120.167 120.167 121.619 -1.452 RESID 20 (E): HA 4.476 4.476 4.630 -0.154 RESID 20 (E): C 176.751 176.751 175.995 0.756 RESID 20 (E): CA 56.694 56.694 55.331 1.363 RESID 20 (E): CB 29.981 29.981 28.577 1.404 RESID 20 (E): H 8.465 8.465 8.651 -0.186 RESID 21 (T): N 113.985 113.985 114.539 -0.554 RESID 21 (T): HA 4.506 4.506 4.661 -0.155 RESID 21 (T): C 174.502 174.502 174.922 -0.420 RESID 21 (T): CA 61.751 61.751 61.259 0.492 RESID 21 (T): CB 70.068 70.068 70.219 -0.151 RESID 21 (T): H 8.249 8.249 7.831 0.418 RESID 22 (D): N 122.104 122.104 120.060 2.044 RESID 22 (D): HA 4.724 4.724 4.579 0.145 RESID 22 (D): C 176.791 176.791 177.230 -0.439 RESID 22 (D): CA 54.670 54.670 54.414 0.256 RESID 22 (D): CB 40.849 40.849 40.830 0.019 RESID 22 (D): H 8.485 8.485 8.339 0.146 RESID 23 (G): N 109.344 109.344 108.057 1.287 RESID 23 (G): C 174.744 174.744 173.692 1.052 RESID 23 (G): CA 45.807 45.807 44.617 1.190 RESID 23 (G): H 8.489 8.489 7.850 0.639 RESID 24 (T): N 115.594 115.594 116.402 -0.808 RESID 24 (T): HA 4.332 4.332 4.434 -0.102 RESID 24 (T): C 174.200 174.200 173.307 0.893 RESID 24 (T): CA 62.961 62.961 62.194 0.767 RESID 24 (T): CB 69.827 69.827 69.426 0.401 RESID 24 (T): H 8.106 8.106 8.234 -0.128 RESID 25 (D): N 123.567 123.567 125.559 -1.992 RESID 25 (D): HA 4.713 4.713 4.402 0.311 RESID 25 (D): C 176.115 176.115 176.273 -0.158 RESID 25 (D): CA 54.341 54.341 55.081 -0.740 RESID 25 (D): CB 40.939 40.939 40.739 0.200 RESID 25 (D): H 8.590 8.590 8.615 -0.025 RESID 26 (L): N 123.589 123.589 115.359 8.230 RESID 26 (L): HA 4.361 4.361 4.057 0.304 RESID 26 (L): C 176.463 176.463 176.925 -0.462 RESID 26 (L): CA 54.279 54.279 55.735 -1.456 RESID 26 (L): CB 41.150 41.150 40.303 0.847 RESID 26 (L): H 8.448 8.448 8.632 -0.184 RESID 27 (S): N 115.188 115.188 115.179 0.009 RESID 27 (S): HA 4.320 4.320 4.399 -0.079 RESID 27 (S): C 175.108 175.108 176.530 -1.422 RESID 27 (S): CA 59.694 59.694 61.101 -1.407 RESID 27 (S): CB 64.214 64.214 63.247 0.967 RESID 27 (S): H 8.248 8.248 8.077 0.171 RESID 28 (G): N 111.343 111.343 109.727 1.616 RESID 28 (G): C 174.255 174.255 173.931 0.324 RESID 28 (G): CA 45.416 45.416 44.420 0.996 RESID 28 (G): H 8.568 8.568 8.384 0.184 RESID 29 (D): N 122.959 122.959 121.106 1.853 RESID 29 (D): HA 4.845 4.845 4.400 0.445 RESID 29 (D): C 176.437 176.437 174.436 2.001 RESID 29 (D): CA 54.266 54.266 56.303 -2.037 RESID 29 (D): CB 39.632 39.632 41.059 -1.427 RESID 29 (D): H 8.663 8.663 7.936 0.727 RESID 30 (F): N 121.956 121.956 112.431 9.525 RESID 30 (F): HA 4.723 4.723 4.517 0.206 RESID 30 (F): C 175.418 175.418 174.844 0.574 RESID 30 (F): CA 57.743 57.743 58.424 -0.681 RESID 30 (F): CB 40.403 40.403 38.652 1.751 RESID 30 (F): H 8.048 8.048 8.176 -0.128 RESID 31 (L): N 118.664 118.664 123.825 -5.161 RESID 31 (L): HA 3.323 3.323 3.563 -0.240 RESID 31 (L): C 176.455 176.455 177.449 -0.994 RESID 31 (L): CA 57.861 57.861 57.978 -0.117 RESID 31 (L): CB 42.167 42.167 41.504 0.663 RESID 31 (L): H 7.525 7.525 8.307 -0.782 RESID 32 (D): N 111.809 111.809 116.505 -4.696 RESID 32 (D): HA 5.049 5.049 4.553 0.496 RESID 32 (D): C 175.876 175.876 175.576 0.300 RESID 32 (D): CA 53.700 53.700 53.868 -0.168 RESID 32 (D): CB 41.780 41.780 40.973 0.807 RESID 32 (D): H 8.025 8.025 7.688 0.337 RESID 33 (L): N 122.121 122.121 119.902 2.219 RESID 33 (L): HA 4.333 4.333 4.511 -0.178 RESID 33 (L): C 174.910 174.910 175.795 -0.885 RESID 33 (L): CA 54.333 54.333 53.591 0.742 RESID 33 (L): CB 42.451 42.451 43.901 -1.450 RESID 33 (L): H 7.213 7.213 6.975 0.238 RESID 34 (R): N 116.262 116.262 118.308 -2.046 RESID 34 (R): HA 4.731 4.731 4.626 0.105 RESID 34 (R): C 180.010 180.010 178.095 1.915 RESID 34 (R): CA 55.394 55.394 55.306 0.088 RESID 34 (R): CB 30.203 30.203 31.396 -1.193 RESID 34 (R): H 8.434 8.434 8.266 0.168 RESID 35 (F): N 122.494 122.494 120.952 1.542 RESID 35 (F): HA 4.368 4.368 4.248 0.120 RESID 35 (F): C 178.684 178.684 177.678 1.006 RESID 35 (F): CA 62.854 62.854 62.186 0.668 RESID 35 (F): CB 38.035 38.035 38.464 -0.429 RESID 35 (F): H 8.372 8.372 8.576 -0.204 RESID 36 (E): N 116.928 116.928 119.067 -2.139 RESID 36 (E): HA 4.359 4.359 4.007 0.352 RESID 36 (E): C 178.439 178.439 179.125 -0.686 RESID 36 (E): CA 59.213 59.213 59.790 -0.577 RESID 36 (E): CB 29.371 29.371 28.562 0.809 RESID 36 (E): H 9.628 9.628 8.583 1.045 RESID 37 (D): N 118.437 118.437 119.192 -0.755 RESID 37 (D): HA 4.803 4.803 4.499 0.304 RESID 37 (D): C 177.830 177.830 178.100 -0.270 RESID 37 (D): CA 56.451 56.451 56.795 -0.344 RESID 37 (D): CB 41.326 41.326 40.988 0.338 RESID 37 (D): H 7.590 7.590 8.171 -0.581 RESID 38 (I): N 113.604 113.604 112.827 0.777 RESID 38 (I): HA 4.576 4.576 4.509 0.067 RESID 38 (I): C 176.099 176.099 176.516 -0.417 RESID 38 (I): CA 62.157 62.157 61.100 1.057 RESID 38 (I): CB 38.774 38.774 37.844 0.929 RESID 38 (I): H 7.705 7.705 7.579 0.126 RESID 39 (G): N 106.766 106.766 109.261 -2.495 RESID 39 (G): C 176.099 176.099 174.088 2.011 RESID 39 (G): CA 46.338 46.338 45.869 0.469 RESID 39 (G): H 7.736 7.736 7.595 0.141 RESID 40 (Y): N 121.301 121.301 120.846 0.455 RESID 40 (Y): HA 4.587 4.587 4.624 -0.037 RESID 40 (Y): C 174.516 174.516 175.036 -0.520 RESID 40 (Y): CA 58.402 58.402 58.324 0.078 RESID 40 (Y): CB 40.246 40.246 39.440 0.806 RESID 40 (Y): H 7.985 7.985 8.575 -0.590 RESID 41 (D): N 123.242 123.242 124.007 -0.765 RESID 41 (D): HA 4.748 4.748 4.883 -0.135 RESID 41 (D): C 175.766 175.766 177.196 -1.430 RESID 41 (D): CA 52.574 52.574 54.154 -1.580 RESID 41 (D): CB 41.752 41.752 43.062 -1.310 RESID 41 (D): H 8.032 8.032 8.385 -0.353 RESID 42 (S): N 114.147 114.147 115.616 -1.469 RESID 42 (S): HA 4.203 4.203 4.205 -0.002 RESID 42 (S): C 175.951 175.951 176.609 -0.658 RESID 42 (S): CA 60.495 60.495 61.328 -0.833 RESID 42 (S): CB 65.773 65.773 62.820 2.953 RESID 43 (L): N 124.030 124.030 123.717 0.313 RESID 43 (L): HA 4.253 4.253 4.008 0.245 RESID 43 (L): C 178.993 178.993 178.094 0.899 RESID 43 (L): CA 58.450 58.450 57.862 0.588 RESID 43 (L): CB 41.124 41.124 41.565 -0.441 RESID 43 (L): H 7.823 7.823 8.140 -0.317 RESID 44 (A): N 123.003 123.003 119.837 3.166 RESID 44 (A): HA 4.292 4.292 4.111 0.181 RESID 44 (A): C 181.850 181.850 179.930 1.920 RESID 44 (A): CA 55.114 55.114 54.510 0.604 RESID 44 (A): CB 18.739 18.739 18.398 0.341 RESID 44 (A): H 8.122 8.122 7.474 0.648 RESID 45 (L): N 120.894 120.894 120.665 0.229 RESID 45 (L): HA 3.889 3.889 3.961 -0.072 RESID 45 (L): C 178.320 178.320 178.917 -0.597 RESID 45 (L): CA 58.231 58.231 57.699 0.532 RESID 45 (L): CB 41.328 41.328 42.141 -0.813 RESID 45 (L): H 8.399 8.399 7.836 0.563 RESID 46 (M): N 119.837 119.837 116.520 3.317 RESID 46 (M): HA 4.195 4.195 4.058 0.137 RESID 46 (M): C 179.596 179.596 178.402 1.194 RESID 46 (M): CA 58.925 58.925 59.195 -0.270 RESID 46 (M): CB 32.262 32.262 32.387 -0.125 RESID 46 (M): H 8.240 8.240 8.672 -0.432 RESID 47 (E): N 120.516 120.516 119.401 1.115 RESID 47 (E): HA 4.196 4.196 4.118 0.078 RESID 47 (E): C 179.213 179.213 179.180 0.033 RESID 47 (E): CA 59.435 59.435 59.271 0.164 RESID 47 (E): CB 29.094 29.094 28.922 0.173 RESID 47 (E): H 8.460 8.460 7.917 0.543 RESID 48 (T): N 118.558 118.558 117.875 0.683 RESID 48 (T): HA 3.939 3.939 4.105 -0.166 RESID 48 (T): C 176.261 176.261 176.256 0.005 RESID 48 (T): CA 67.890 67.890 66.642 1.248 RESID 48 (T): CB 68.201 68.201 68.828 -0.627 RESID 48 (T): H 8.292 8.292 7.609 0.683 RESID 49 (A): N 123.758 123.758 123.609 0.149 RESID 49 (A): HA 3.923 3.923 4.036 -0.113 RESID 49 (A): C 178.716 178.716 179.185 -0.469 RESID 49 (A): CA 56.172 56.172 55.174 0.998 RESID 49 (A): CB 17.592 17.592 18.047 -0.455 RESID 49 (A): H 8.701 8.701 7.681 1.020 RESID 50 (A): N 119.554 119.554 121.411 -1.857 RESID 50 (A): HA 4.260 4.260 4.309 -0.049 RESID 50 (A): C 181.260 181.260 179.437 1.823 RESID 50 (A): CA 55.470 55.470 54.678 0.792 RESID 50 (A): CB 18.200 18.200 18.448 -0.248 RESID 50 (A): H 8.186 8.186 8.241 -0.055 RESID 51 (R): N 119.700 119.700 119.577 0.123 RESID 51 (R): HA 4.238 4.238 4.082 0.156 RESID 51 (R): C 179.596 179.596 178.726 0.870 RESID 51 (R): CA 59.234 59.234 58.546 0.688 RESID 51 (R): CB 30.561 30.561 29.746 0.815 RESID 51 (R): H 8.148 8.148 7.982 0.166 RESID 52 (L): N 120.257 120.257 119.618 0.639 RESID 52 (L): HA 4.313 4.313 4.080 0.233 RESID 52 (L): C 179.220 179.220 179.007 0.213 RESID 52 (L): CA 58.230 58.230 58.220 0.010 RESID 52 (L): CB 42.589 42.589 41.738 0.851 RESID 52 (L): H 8.461 8.461 8.363 0.098 RESID 53 (E): N 119.122 119.122 119.594 -0.472 RESID 53 (E): HA 4.114 4.114 4.004 0.110 RESID 53 (E): C 179.290 179.290 179.482 -0.192 RESID 53 (E): CA 60.110 60.110 59.716 0.394 RESID 53 (E): CB 29.130 29.130 29.421 -0.291 RESID 53 (E): H 8.879 8.879 8.687 0.192 RESID 54 (S): N 112.922 112.922 114.464 -1.542 RESID 54 (S): HA 4.382 4.382 4.285 0.097 RESID 54 (S): C 176.971 176.971 175.749 1.222 RESID 54 (S): CA 61.234 61.234 60.825 0.409 RESID 54 (S): CB 63.087 63.087 63.122 -0.035 RESID 54 (S): H 8.072 8.072 8.447 -0.375 RESID 55 (R): N 120.579 120.579 120.658 -0.079 RESID 55 (R): HA 4.093 4.093 4.058 0.035 RESID 55 (R): C 177.858 177.858 177.978 -0.120 RESID 55 (R): CA 58.856 58.856 58.348 0.508 RESID 55 (R): CB 30.834 30.834 30.663 0.171 RESID 55 (R): H 8.170 8.170 7.858 0.312 RESID 56 (Y): N 113.335 113.335 115.327 -1.992 RESID 56 (Y): HA 4.696 4.696 4.535 0.161 RESID 56 (Y): C 175.981 175.981 175.661 0.320 RESID 56 (Y): CA 58.944 58.944 58.316 0.629 RESID 56 (Y): CB 39.341 39.341 39.469 -0.128 RESID 56 (Y): H 8.063 8.063 7.938 0.125 RESID 57 (G): N 109.507 109.507 109.106 0.401 RESID 57 (G): C 174.616 174.616 174.221 0.395 RESID 57 (G): CA 47.315 47.315 45.244 2.071 RESID 57 (G): H 7.946 7.946 8.121 -0.175 RESID 58 (V): N 112.695 112.695 117.715 -5.020 RESID 58 (V): HA 4.648 4.648 4.618 0.030 RESID 58 (V): C 174.098 174.098 173.911 0.187 RESID 58 (V): CA 59.427 59.427 59.333 0.094 RESID 58 (V): CB 34.672 34.672 34.631 0.041 RESID 58 (V): H 7.500 7.500 7.518 -0.018 RESID 59 (S): N 117.143 117.143 113.666 3.477 RESID 59 (S): HA 4.812 4.812 5.004 -0.192 RESID 59 (S): C 173.610 173.610 173.617 -0.007 RESID 59 (S): CA 56.928 56.928 57.486 -0.557 RESID 59 (S): CB 64.255 64.255 65.103 -0.848 RESID 59 (S): H 8.480 8.480 8.185 0.295 RESID 60 (I): N 125.672 125.672 125.261 0.411 RESID 60 (I): HA 4.594 4.594 4.400 0.194 RESID 60 (I): CA 57.845 57.845 59.025 -1.180 RESID 60 (I): CB 39.892 39.892 38.245 1.647 RESID 60 (I): H 8.243 8.243 9.317 -1.074 RESID 61 (P): HA 4.542 4.542 4.554 -0.012 RESID 61 (P): C 177.212 177.212 177.346 -0.134 RESID 61 (P): CA 63.301 63.301 62.398 0.903 RESID 61 (P): CB 32.700 32.700 32.435 0.265 RESID 62 (D): N 122.080 122.080 123.207 -1.127 RESID 62 (D): HA 4.447 4.447 4.177 0.270 RESID 62 (D): C 177.266 177.266 178.259 -0.993 RESID 62 (D): CA 56.794 56.794 57.227 -0.433 RESID 62 (D): CB 40.598 40.598 40.837 -0.238 RESID 62 (D): H 8.739 8.739 8.833 -0.094 RESID 63 (D): N 116.637 116.637 118.781 -2.144 RESID 63 (D): HA 4.536 4.536 4.431 0.105 RESID 63 (D): C 177.138 177.138 178.433 -1.295 RESID 63 (D): CA 54.719 54.719 56.763 -2.044 RESID 63 (D): CB 39.679 39.679 40.670 -0.991 RESID 63 (D): H 8.542 8.542 8.783 -0.241 RESID 64 (V): N 118.521 118.521 119.249 -0.728 RESID 64 (V): HA 3.885 3.885 3.802 0.083 RESID 64 (V): C 177.138 177.138 177.101 0.037 RESID 64 (V): CA 64.438 64.438 64.120 0.318 RESID 64 (V): CB 32.334 32.334 31.532 0.802 RESID 64 (V): H 7.442 7.442 7.716 -0.274 RESID 65 (A): N 122.937 122.937 123.274 -0.337 RESID 65 (A): HA 4.019 4.019 4.144 -0.125 RESID 65 (A): C 178.120 178.120 178.879 -0.759 RESID 65 (A): CA 54.601 54.601 54.947 -0.346 RESID 65 (A): CB 18.562 18.562 18.434 0.128 RESID 65 (A): H 8.178 8.178 7.535 0.643 RESID 66 (G): N 102.206 102.206 103.565 -1.359 RESID 66 (G): C 174.236 174.236 174.619 -0.383 RESID 66 (G): CA 45.774 45.774 45.166 0.607 RESID 66 (G): H 8.044 8.044 7.751 0.293 RESID 67 (R): N 117.369 117.369 119.849 -2.480 RESID 67 (R): HA 4.598 4.598 4.543 0.055 RESID 67 (R): C 176.280 176.280 175.544 0.736 RESID 67 (R): CA 55.833 55.833 55.096 0.737 RESID 67 (R): CB 31.786 31.786 30.797 0.989 RESID 67 (R): H 7.648 7.648 7.659 -0.011 RESID 68 (V): N 116.597 116.597 115.890 0.707 RESID 68 (V): HA 4.430 4.430 4.705 -0.275 RESID 68 (V): C 175.025 175.025 174.571 0.454 RESID 68 (V): CA 61.764 61.764 60.466 1.298 RESID 68 (V): CB 33.350 33.350 34.708 -1.357 RESID 68 (V): H 7.545 7.545 7.353 0.192 RESID 69 (D): N 120.888 120.888 119.981 0.907 RESID 69 (D): HA 5.290 5.290 5.202 0.088 RESID 69 (D): C 176.162 176.162 175.421 0.741 RESID 69 (D): CA 55.378 55.378 54.055 1.323 RESID 69 (D): CB 43.861 43.861 43.094 0.767 RESID 69 (D): H 9.059 9.059 9.432 -0.373 RESID 70 (T): N 108.220 108.220 111.070 -2.850 RESID 70 (T): HA 4.946 4.946 4.768 0.178 RESID 70 (T): CA 57.688 57.688 58.352 -0.664 RESID 70 (T): CB 71.200 71.200 70.999 0.201 RESID 70 (T): H 7.454 7.454 8.147 -0.693 RESID 71 (P): HA 4.223 4.223 4.324 -0.101 RESID 71 (P): C 177.322 177.322 177.855 -0.533 RESID 71 (P): CA 65.754 65.754 64.913 0.841 RESID 71 (P): CB 32.774 32.774 31.505 1.269 RESID 72 (R): N 117.563 117.563 118.926 -1.363 RESID 72 (R): HA 3.609 3.609 3.771 -0.162 RESID 72 (R): C 177.718 177.718 178.022 -0.304 RESID 72 (R): CA 60.156 60.156 59.895 0.261 RESID 72 (R): CB 30.532 30.532 30.000 0.531 RESID 72 (R): H 9.024 9.024 8.102 0.922 RESID 73 (E): N 116.378 116.378 118.717 -2.339 RESID 73 (E): HA 4.237 4.237 4.102 0.135 RESID 73 (E): C 179.996 179.996 179.132 0.864 RESID 73 (E): CA 58.893 58.893 58.778 0.115 RESID 73 (E): CB 29.721 29.721 29.422 0.298 RESID 73 (E): H 7.831 7.831 7.700 0.131 RESID 74 (L): N 120.607 120.607 121.462 -0.855 RESID 74 (L): HA 4.272 4.272 4.108 0.164 RESID 74 (L): C 177.033 177.033 178.611 -1.578 RESID 74 (L): CA 58.208 58.208 57.712 0.496 RESID 74 (L): CB 42.252 42.252 42.282 -0.031 RESID 74 (L): H 7.764 7.764 7.375 0.389 RESID 75 (L): N 120.986 120.986 120.298 0.688 RESID 75 (L): HA 3.882 3.882 3.889 -0.007 RESID 75 (L): C 178.091 178.091 177.748 0.343 RESID 75 (L): CA 58.433 58.433 58.330 0.103 RESID 75 (L): CB 42.313 42.313 41.592 0.721 RESID 75 (L): H 8.725 8.725 8.424 0.301 RESID 76 (D): N 117.485 117.485 119.332 -1.847 RESID 76 (D): HA 4.473 4.473 4.235 0.238 RESID 76 (D): C 179.996 179.996 178.424 1.572 RESID 76 (D): CA 57.337 57.337 57.863 -0.526 RESID 76 (D): CB 39.834 39.834 41.085 -1.251 RESID 76 (D): H 8.664 8.664 8.118 0.546 RESID 77 (L): N 122.846 122.846 120.779 2.067 RESID 77 (L): HA 4.275 4.275 4.056 0.219 RESID 77 (L): C 179.837 179.837 178.874 0.963 RESID 77 (L): CA 58.235 58.235 57.799 0.436 RESID 77 (L): CB 42.736 42.736 42.086 0.651 RESID 77 (L): H 7.977 7.977 7.837 0.140 RESID 78 (I): N 119.793 119.793 118.948 0.845 RESID 78 (I): HA 3.740 3.740 3.513 0.227 RESID 78 (I): C 177.681 177.681 177.819 -0.138 RESID 78 (I): CA 64.715 64.715 65.613 -0.898 RESID 78 (I): CB 37.440 37.440 37.445 -0.005 RESID 78 (I): H 8.303 8.303 7.651 0.652 RESID 79 (N): N 107.820 107.820 119.083 -11.263 RESID 79 (N): HA 4.900 4.900 4.245 0.655 RESID 79 (N): C 179.380 179.380 177.946 1.434 RESID 79 (N): CA 55.417 55.417 56.525 -1.108 RESID 79 (N): CB 37.201 37.201 38.218 -1.017 RESID 79 (N): H 8.873 8.873 8.713 0.160 RESID 80 (G): N 109.976 109.976 107.213 2.763 RESID 80 (G): C 175.704 175.704 174.998 0.706 RESID 80 (G): CA 47.052 47.052 46.758 0.293 RESID 80 (G): H 8.383 8.383 8.392 -0.009 RESID 81 (A): N 124.020 124.020 124.099 -0.079 RESID 81 (A): HA 4.452 4.452 4.134 0.318 RESID 81 (A): C 180.467 180.467 180.035 0.432 RESID 81 (A): CA 54.255 54.255 53.891 0.364 RESID 81 (A): CB 18.615 18.615 18.772 -0.157 RESID 81 (A): H 7.620 7.620 7.421 0.199 RESID 82 (L): N 119.821 119.821 120.073 -0.252 RESID 82 (L): HA 4.223 4.223 3.904 0.319 RESID 82 (L): C 178.768 178.768 178.445 0.323 RESID 82 (L): CA 56.948 56.948 57.688 -0.740 RESID 82 (L): CB 42.595 42.595 41.435 1.160 RESID 82 (L): H 8.273 8.273 8.428 -0.155 RESID 83 (A): N 121.346 121.346 119.720 1.626 RESID 83 (A): HA 4.283 4.283 4.146 0.137 RESID 83 (A): C 178.632 178.632 178.223 0.409 RESID 83 (A): CA 53.920 53.920 54.401 -0.481 RESID 83 (A): CB 18.994 18.994 18.308 0.686 RESID 83 (A): H 7.964 7.964 7.649 0.315 RESID 84 (E): N 117.086 117.086 117.709 -0.623 RESID 84 (E): HA 4.382 4.382 4.351 0.031 RESID 84 (E): C 176.261 176.261 176.264 -0.003 RESID 84 (E): CA 56.611 56.611 56.108 0.503 RESID 84 (E): CB 29.936 29.936 30.311 -0.375 RESID 84 (E): H 7.761 7.761 7.878 -0.117 RESID 85 (A): N 124.161 124.161 121.625 2.536 RESID 85 (A): HA 4.489 4.489 4.499 -0.010 RESID 85 (A): C 176.530 176.530 176.638 -0.108 RESID 85 (A): CA 52.626 52.626 51.988 0.638 RESID 85 (A): CB 19.492 19.492 20.519 -1.027 RESID 85 (A): H 7.840 7.840 7.604 0.236 N HA C CA CB H RESID 3 (T): -1.637 0.018 -0.463 0.409 2.092 0.293 RESID 4 (L): -1.183 0.015 0.984 1.657 0.564 0.378 RESID 5 (L): 2.383 0.115 0.798 0.872 0.680 1.315 RESID 6 (T): 2.480 0.249 0.286 -0.007 2.225 -0.356 RESID 7 (T): 0.448 -0.270 0.122 0.503 0.104 0.291 RESID 8 (D): -0.749 0.099 0.350 -0.432 0.900 -0.541 RESID 9 (D): -1.112 0.011 0.709 0.238 0.769 0.277 RESID 10 (L): -0.911 0.094 -0.505 -0.075 0.102 0.155 RESID 11 (R): 0.522 -0.111 -0.732 0.625 0.605 0.230 RESID 12 (R): -3.143 0.014 -0.250 0.519 0.293 -0.406 RESID 13 (A): -3.590 -0.059 0.206 0.125 0.008 -0.691 RESID 14 (L): -0.859 0.114 1.178 0.152 -0.333 0.199 RESID 15 (V): 0.177 0.284 0.682 -0.638 0.302 0.711 RESID 16 (E): 0.043 0.165 -0.521 -0.342 0.346 -0.293 RESID 17 (S): -0.729 0.224 -1.007 -1.024 1.093 -0.119 RESID 18 (A): 1.076 -0.023 0.072 0.198 0.273 0.236 RESID 19 (G): 0.110 ----- 1.327 1.025 ----- 0.338 RESID 20 (E): -1.452 -0.154 0.756 1.363 1.404 -0.186 RESID 21 (T): -0.554 -0.155 -0.420 0.492 -0.151 0.418 RESID 22 (D): 2.044 0.145 -0.439 0.256 0.019 0.146 RESID 23 (G): 1.287 ----- 1.052 1.190 ----- 0.639 RESID 24 (T): -0.808 -0.102 0.893 0.767 0.401 -0.128 RESID 25 (D): -1.992 0.311 -0.158 -0.740 0.200 -0.025 RESID 26 (L): 8.230 0.304 -0.462 -1.456 0.847 -0.184 RESID 27 (S): 0.009 -0.079 -1.422 -1.407 0.967 0.171 RESID 28 (G): 1.616 ----- 0.324 0.996 ----- 0.184 RESID 29 (D): 1.853 0.445 2.001 -2.037 -1.427 0.727 RESID 30 (F): 9.525 0.206 0.574 -0.681 1.751 -0.128 RESID 31 (L): -5.161 -0.240 -0.994 -0.117 0.663 -0.782 RESID 32 (D): -4.696 0.496 0.300 -0.168 0.807 0.337 RESID 33 (L): 2.219 -0.178 -0.885 0.742 -1.450 0.238 RESID 34 (R): -2.046 0.105 1.915 0.088 -1.193 0.168 RESID 35 (F): 1.542 0.120 1.006 0.668 -0.429 -0.204 RESID 36 (E): -2.139 0.352 -0.686 -0.577 0.809 1.045 RESID 37 (D): -0.755 0.304 -0.270 -0.344 0.338 -0.581 RESID 38 (I): 0.777 0.067 -0.417 1.057 0.929 0.126 RESID 39 (G): -2.495 ----- 2.011 0.469 ----- 0.141 RESID 40 (Y): 0.455 -0.037 -0.520 0.078 0.806 -0.590 RESID 41 (D): -0.765 -0.135 -1.430 -1.580 -1.310 -0.353 RESID 42 (S): -1.469 -0.002 -0.658 -0.833 2.953 ----- RESID 43 (L): 0.313 0.245 0.899 0.588 -0.441 -0.317 RESID 44 (A): 3.166 0.181 1.920 0.604 0.341 0.648 RESID 45 (L): 0.229 -0.072 -0.597 0.532 -0.813 0.563 RESID 46 (M): 3.317 0.137 1.194 -0.270 -0.125 -0.432 RESID 47 (E): 1.115 0.078 0.033 0.164 0.173 0.543 RESID 48 (T): 0.683 -0.166 0.005 1.248 -0.627 0.683 RESID 49 (A): 0.149 -0.113 -0.469 0.998 -0.455 1.020 RESID 50 (A): -1.857 -0.049 1.823 0.792 -0.248 -0.055 RESID 51 (R): 0.123 0.156 0.870 0.688 0.815 0.166 RESID 52 (L): 0.639 0.233 0.213 0.010 0.851 0.098 RESID 53 (E): -0.472 0.110 -0.192 0.394 -0.291 0.192 RESID 54 (S): -1.542 0.097 1.222 0.409 -0.035 -0.375 RESID 55 (R): -0.079 0.035 -0.120 0.508 0.171 0.312 RESID 56 (Y): -1.992 0.161 0.320 0.629 -0.128 0.125 RESID 57 (G): 0.401 ----- 0.395 2.071 ----- -0.175 RESID 58 (V): -5.020 0.030 0.187 0.094 0.041 -0.018 RESID 59 (S): 3.477 -0.192 -0.007 -0.557 -0.848 0.295 RESID 60 (I): 0.411 0.194 ----- -1.180 1.647 -1.074 RESID 61 (P): ----- -0.012 -0.134 0.903 0.265 ----- RESID 62 (D): -1.127 0.270 -0.993 -0.433 -0.238 -0.094 RESID 63 (D): -2.144 0.105 -1.295 -2.044 -0.991 -0.241 RESID 64 (V): -0.728 0.083 0.037 0.318 0.802 -0.274 RESID 65 (A): -0.337 -0.125 -0.759 -0.346 0.128 0.643 RESID 66 (G): -1.359 ----- -0.383 0.607 ----- 0.293 RESID 67 (R): -2.480 0.055 0.736 0.737 0.989 -0.011 RESID 68 (V): 0.707 -0.275 0.454 1.298 -1.357 0.192 RESID 69 (D): 0.907 0.088 0.741 1.323 0.767 -0.373 RESID 70 (T): -2.850 0.178 ----- -0.664 0.201 -0.693 RESID 71 (P): ----- -0.101 -0.533 0.841 1.269 ----- RESID 72 (R): -1.363 -0.162 -0.304 0.261 0.531 0.922 RESID 73 (E): -2.339 0.135 0.864 0.115 0.298 0.131 RESID 74 (L): -0.855 0.164 -1.578 0.496 -0.031 0.389 RESID 75 (L): 0.688 -0.007 0.343 0.103 0.721 0.301 RESID 76 (D): -1.847 0.238 1.572 -0.526 -1.251 0.546 RESID 77 (L): 2.067 0.219 0.963 0.436 0.651 0.140 RESID 78 (I): 0.845 0.227 -0.138 -0.898 -0.005 0.652 RESID 79 (N): -11.263 0.655 1.434 -1.108 -1.017 0.160 RESID 80 (G): 2.763 ----- 0.706 0.293 ----- -0.009 RESID 81 (A): -0.079 0.318 0.432 0.364 -0.157 0.199 RESID 82 (L): -0.252 0.319 0.323 -0.740 1.160 -0.155 RESID 83 (A): 1.626 0.137 0.409 -0.481 0.686 0.315 RESID 84 (E): -0.623 0.031 -0.003 0.503 -0.375 -0.117 RESID 85 (A): 2.536 -0.010 -0.108 0.638 -1.027 0.236 DATA CS_STAT_INFO N RMS: 2.612 ppm Count: 81 Average Difference: 0.196 +/- 2.621 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 91 Average Difference: -0.103 +/- 0.192 ppm DATA CS_STAT_INFO C RMS: 0.919 ppm Count: 82 Average Difference: -0.154 +/- 0.911 ppm DATA CS_STAT_INFO CA RMS: 0.813 ppm Count: 84 Average Difference: -0.133 +/- 0.807 ppm DATA CS_STAT_INFO CB RMS: 0.891 ppm Count: 77 Average Difference: -0.237 +/- 0.864 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 80 Average Difference: -0.107 +/- 0.437 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.280 4.280 4.452 -0.172 RESID 2 (A): C 173.689 173.689 177.204 -3.515 RESID 2 (A): CA 52.026 52.026 52.264 -0.238 RESID 2 (A): CB 20.087 20.087 19.421 0.666 RESID 3 (T): N 117.470 117.470 118.410 -0.940 RESID 3 (T): HA 4.386 4.386 4.430 -0.044 RESID 3 (T): C 172.917 172.917 173.151 -0.234 RESID 3 (T): CA 62.723 62.723 61.729 0.994 RESID 3 (T): CB 69.857 69.857 69.349 0.508 RESID 3 (T): H 8.666 8.666 8.344 0.322 RESID 4 (L): N 124.455 124.455 125.707 -1.252 RESID 4 (L): HA 4.360 4.360 4.178 0.182 RESID 4 (L): C 177.201 177.201 176.745 0.456 RESID 4 (L): CA 54.852 54.852 54.626 0.226 RESID 4 (L): CB 42.706 42.706 41.825 0.881 RESID 4 (L): H 8.154 8.154 8.333 -0.179 RESID 5 (L): N 124.433 124.433 121.859 2.574 RESID 5 (L): HA 4.544 4.544 4.536 0.008 RESID 5 (L): C 177.915 177.915 176.367 1.548 RESID 5 (L): CA 55.376 55.376 54.353 1.022 RESID 5 (L): CB 42.862 42.862 42.743 0.119 RESID 5 (L): H 9.421 9.421 7.940 1.481 RESID 6 (T): N 114.654 114.654 111.723 2.931 RESID 6 (T): HA 4.795 4.795 4.640 0.155 RESID 6 (T): C 175.951 175.951 175.460 0.491 RESID 6 (T): CA 60.542 60.542 60.036 0.506 RESID 6 (T): CB 72.503 72.503 70.665 1.838 RESID 6 (T): H 9.044 9.044 8.140 0.904 RESID 7 (T): N 115.400 115.400 115.766 -0.366 RESID 7 (T): HA 3.865 3.865 4.062 -0.197 RESID 7 (T): C 176.562 176.562 176.160 0.402 RESID 7 (T): CA 67.278 67.278 66.674 0.604 RESID 7 (T): CB 68.436 68.436 68.514 -0.078 RESID 7 (T): H 8.840 8.840 8.495 0.345 RESID 8 (D): N 119.982 119.982 119.933 0.049 RESID 8 (D): HA 4.618 4.618 4.464 0.154 RESID 8 (D): C 178.508 178.508 178.197 0.311 RESID 8 (D): CA 57.797 57.797 57.280 0.517 RESID 8 (D): CB 41.334 41.334 39.924 1.410 RESID 8 (D): H 8.239 8.239 8.637 -0.398 RESID 9 (D): N 120.252 120.252 120.118 0.134 RESID 9 (D): HA 4.543 4.543 4.568 -0.025 RESID 9 (D): C 179.377 179.377 178.159 1.218 RESID 9 (D): CA 57.690 57.690 56.365 1.325 RESID 9 (D): CB 41.697 41.697 41.167 0.530 RESID 9 (D): H 7.891 7.891 7.910 -0.019 RESID 10 (L): N 121.161 121.161 122.096 -0.935 RESID 10 (L): HA 4.205 4.205 4.063 0.142 RESID 10 (L): C 177.462 177.462 178.161 -0.699 RESID 10 (L): CA 57.960 57.960 58.097 -0.137 RESID 10 (L): CB 42.043 42.043 41.983 0.060 RESID 10 (L): H 8.047 8.047 7.929 0.118 RESID 11 (R): N 119.706 119.706 118.893 0.813 RESID 11 (R): HA 3.551 3.551 3.749 -0.198 RESID 11 (R): C 177.728 177.728 178.335 -0.607 RESID 11 (R): CA 60.583 60.583 59.884 0.699 RESID 11 (R): CB 30.595 30.595 29.982 0.613 RESID 11 (R): H 8.827 8.827 8.603 0.224 RESID 12 (R): N 115.595 115.595 118.469 -2.874 RESID 12 (R): HA 4.028 4.028 4.015 0.013 RESID 12 (R): C 178.374 178.374 178.465 -0.091 RESID 12 (R): CA 59.735 59.735 59.498 0.237 RESID 12 (R): CB 30.436 30.436 30.066 0.370 RESID 12 (R): H 8.017 8.017 7.681 0.336 RESID 13 (A): N 119.879 119.879 122.419 -2.540 RESID 13 (A): HA 4.376 4.376 4.197 0.179 RESID 13 (A): C 180.021 180.021 179.686 0.335 RESID 13 (A): CA 55.034 55.034 54.904 0.130 RESID 13 (A): CB 18.637 18.637 18.441 0.196 RESID 13 (A): H 7.718 7.718 7.975 -0.257 RESID 14 (L): N 119.118 119.118 120.580 -1.462 RESID 14 (L): HA 4.370 4.370 4.106 0.264 RESID 14 (L): C 180.305 180.305 179.486 0.819 RESID 14 (L): CA 57.631 57.631 57.506 0.125 RESID 14 (L): CB 41.789 41.789 41.945 -0.156 RESID 14 (L): H 8.381 8.381 8.112 0.269 RESID 15 (V): N 120.187 120.187 120.801 -0.614 RESID 15 (V): HA 3.923 3.923 3.581 0.342 RESID 15 (V): C 178.980 178.980 178.058 0.922 RESID 15 (V): CA 65.976 65.976 66.879 -0.903 RESID 15 (V): CB 32.062 32.062 31.544 0.518 RESID 15 (V): H 8.465 8.465 8.348 0.117 RESID 16 (E): N 119.725 119.725 117.855 1.870 RESID 16 (E): HA 4.206 4.206 4.102 0.104 RESID 16 (E): C 178.468 178.468 178.248 0.220 RESID 16 (E): CA 58.858 58.858 58.698 0.160 RESID 16 (E): CB 29.824 29.824 28.940 0.884 RESID 16 (E): H 8.244 8.244 8.010 0.234 RESID 17 (S): N 113.737 113.737 114.007 -0.270 RESID 17 (S): HA 4.559 4.559 4.354 0.205 RESID 17 (S): C 174.220 174.220 175.099 -0.879 RESID 17 (S): CA 59.836 59.836 60.680 -0.844 RESID 17 (S): CB 64.116 64.116 63.744 0.372 RESID 17 (S): H 7.801 7.801 7.632 0.169 RESID 18 (A): N 123.111 123.111 121.270 1.841 RESID 18 (A): HA 4.358 4.358 4.562 -0.204 RESID 18 (A): C 178.204 178.204 177.850 0.354 RESID 18 (A): CA 52.997 52.997 52.402 0.595 RESID 18 (A): CB 19.943 19.943 20.295 -0.352 RESID 18 (A): H 7.840 7.840 7.521 0.319 RESID 19 (G): N 107.422 107.422 107.964 -0.542 RESID 19 (G): C 174.345 174.345 174.022 0.323 RESID 19 (G): CA 45.614 45.614 44.523 1.091 RESID 19 (G): H 8.241 8.241 8.227 0.014 RESID 20 (E): N 120.167 120.167 120.781 -0.614 RESID 20 (E): HA 4.476 4.476 4.260 0.216 RESID 20 (E): C 176.751 176.751 176.107 0.644 RESID 20 (E): CA 56.694 56.694 57.647 -0.953 RESID 20 (E): CB 29.981 29.981 29.989 -0.008 RESID 20 (E): H 8.465 8.465 8.777 -0.312 RESID 21 (T): N 113.985 113.985 114.546 -0.561 RESID 21 (T): HA 4.506 4.506 4.621 -0.115 RESID 21 (T): C 174.502 174.502 173.636 0.866 RESID 21 (T): CA 61.751 61.751 62.392 -0.642 RESID 21 (T): CB 70.068 70.068 69.323 0.745 RESID 21 (T): H 8.249 8.249 7.792 0.457 RESID 22 (D): N 122.104 122.104 125.310 -3.206 RESID 22 (D): HA 4.724 4.724 4.729 -0.005 RESID 22 (D): C 176.791 176.791 175.556 1.235 RESID 22 (D): CA 54.670 54.670 54.837 -0.167 RESID 22 (D): CB 40.849 40.849 42.973 -2.124 RESID 22 (D): H 8.485 8.485 8.604 -0.119 RESID 23 (G): N 109.344 109.344 109.634 -0.290 RESID 23 (G): C 174.744 174.744 174.048 0.696 RESID 23 (G): CA 45.807 45.807 45.465 0.342 RESID 23 (G): H 8.489 8.489 8.427 0.062 RESID 24 (T): N 115.594 115.594 117.906 -2.312 RESID 24 (T): HA 4.332 4.332 4.276 0.056 RESID 24 (T): C 174.200 174.200 173.657 0.543 RESID 24 (T): CA 62.961 62.961 62.575 0.386 RESID 24 (T): CB 69.827 69.827 68.598 1.229 RESID 24 (T): H 8.106 8.106 8.000 0.106 RESID 25 (D): N 123.567 123.567 126.638 -3.071 RESID 25 (D): HA 4.713 4.713 4.835 -0.122 RESID 25 (D): C 176.115 176.115 175.314 0.801 RESID 25 (D): CA 54.341 54.341 53.549 0.792 RESID 25 (D): CB 40.939 40.939 40.893 0.046 RESID 25 (D): H 8.590 8.590 8.186 0.404 RESID 26 (L): N 123.589 123.589 118.160 5.429 RESID 26 (L): HA 4.361 4.361 4.843 -0.482 RESID 26 (L): C 176.463 176.463 176.225 0.238 RESID 26 (L): CA 54.279 54.279 54.119 0.160 RESID 26 (L): CB 41.150 41.150 42.123 -0.973 RESID 26 (L): H 8.448 8.448 7.562 0.886 RESID 27 (S): N 115.188 115.188 117.566 -2.378 RESID 27 (S): HA 4.320 4.320 4.394 -0.074 RESID 27 (S): C 175.108 175.108 175.371 -0.263 RESID 27 (S): CA 59.694 59.694 59.335 0.359 RESID 27 (S): CB 64.214 64.214 62.455 1.759 RESID 27 (S): H 8.248 8.248 8.062 0.186 RESID 28 (G): N 111.343 111.343 116.793 -5.450 RESID 28 (G): C 174.255 174.255 173.234 1.021 RESID 28 (G): CA 45.416 45.416 44.761 0.655 RESID 28 (G): H 8.568 8.568 8.209 0.359 RESID 29 (D): N 122.959 122.959 125.597 -2.638 RESID 29 (D): HA 4.845 4.845 4.996 -0.151 RESID 29 (D): C 176.437 176.437 175.795 0.642 RESID 29 (D): CA 54.266 54.266 54.351 -0.085 RESID 29 (D): CB 39.632 39.632 41.145 -1.513 RESID 29 (D): H 8.663 8.663 8.589 0.074 RESID 30 (F): N 121.956 121.956 120.385 1.571 RESID 30 (F): HA 4.723 4.723 4.778 -0.055 RESID 30 (F): C 175.418 175.418 174.416 1.002 RESID 30 (F): CA 57.743 57.743 57.757 -0.014 RESID 30 (F): CB 40.403 40.403 39.016 1.387 RESID 30 (F): H 8.048 8.048 8.059 -0.011 RESID 31 (L): N 118.664 118.664 121.251 -2.587 RESID 31 (L): HA 3.323 3.323 3.927 -0.604 RESID 31 (L): C 176.455 176.455 177.228 -0.773 RESID 31 (L): CA 57.861 57.861 56.609 1.252 RESID 31 (L): CB 42.167 42.167 41.623 0.544 RESID 31 (L): H 7.525 7.525 7.484 0.041 RESID 32 (D): N 111.809 111.809 116.683 -4.874 RESID 32 (D): HA 5.049 5.049 4.613 0.436 RESID 32 (D): C 175.876 175.876 175.539 0.337 RESID 32 (D): CA 53.700 53.700 53.304 0.396 RESID 32 (D): CB 41.780 41.780 40.615 1.165 RESID 32 (D): H 8.025 8.025 8.242 -0.217 RESID 33 (L): N 122.121 122.121 116.964 5.157 RESID 33 (L): HA 4.333 4.333 4.694 -0.361 RESID 33 (L): C 174.910 174.910 175.375 -0.465 RESID 33 (L): CA 54.333 54.333 53.051 1.282 RESID 33 (L): CB 42.451 42.451 43.567 -1.116 RESID 33 (L): H 7.213 7.213 7.071 0.142 RESID 34 (R): N 116.262 116.262 117.717 -1.455 RESID 34 (R): HA 4.731 4.731 4.455 0.276 RESID 34 (R): C 180.010 180.010 177.763 2.247 RESID 34 (R): CA 55.394 55.394 55.209 0.185 RESID 34 (R): CB 30.203 30.203 31.282 -1.079 RESID 34 (R): H 8.434 8.434 8.054 0.380 RESID 35 (F): N 122.494 122.494 121.594 0.900 RESID 35 (F): HA 4.368 4.368 4.100 0.268 RESID 35 (F): C 178.684 178.684 178.058 0.626 RESID 35 (F): CA 62.854 62.854 62.650 0.204 RESID 35 (F): CB 38.035 38.035 38.556 -0.521 RESID 35 (F): H 8.372 8.372 7.736 0.636 RESID 36 (E): N 116.928 116.928 116.713 0.215 RESID 36 (E): HA 4.359 4.359 4.317 0.042 RESID 36 (E): C 178.439 178.439 177.538 0.901 RESID 36 (E): CA 59.213 59.213 58.074 1.139 RESID 36 (E): CB 29.371 29.371 28.903 0.468 RESID 36 (E): H 9.628 9.628 8.866 0.762 RESID 37 (D): N 118.437 118.437 119.806 -1.369 RESID 37 (D): HA 4.803 4.803 4.524 0.279 RESID 37 (D): C 177.830 177.830 177.351 0.479 RESID 37 (D): CA 56.451 56.451 56.120 0.331 RESID 37 (D): CB 41.326 41.326 41.278 0.048 RESID 37 (D): H 7.590 7.590 7.595 -0.005 RESID 38 (I): N 113.604 113.604 114.571 -0.967 RESID 38 (I): HA 4.576 4.576 4.557 0.019 RESID 38 (I): C 176.099 176.099 176.062 0.037 RESID 38 (I): CA 62.157 62.157 60.500 1.657 RESID 38 (I): CB 38.774 38.774 37.478 1.296 RESID 38 (I): H 7.705 7.705 7.383 0.322 RESID 39 (G): N 106.766 106.766 108.078 -1.312 RESID 39 (G): C 176.099 176.099 174.093 2.006 RESID 39 (G): CA 46.338 46.338 45.268 1.070 RESID 39 (G): H 7.736 7.736 7.684 0.052 RESID 40 (Y): N 121.301 121.301 120.332 0.969 RESID 40 (Y): HA 4.587 4.587 4.731 -0.144 RESID 40 (Y): C 174.516 174.516 174.773 -0.257 RESID 40 (Y): CA 58.402 58.402 57.937 0.465 RESID 40 (Y): CB 40.246 40.246 39.913 0.333 RESID 40 (Y): H 7.985 7.985 7.842 0.143 RESID 41 (D): N 123.242 123.242 123.938 -0.696 RESID 41 (D): HA 4.748 4.748 4.905 -0.157 RESID 41 (D): C 175.766 175.766 176.899 -1.133 RESID 41 (D): CA 52.574 52.574 53.575 -1.001 RESID 41 (D): CB 41.752 41.752 43.294 -1.542 RESID 41 (D): H 8.032 8.032 8.553 -0.521 RESID 42 (S): N 114.147 114.147 115.314 -1.167 RESID 42 (S): HA 4.203 4.203 4.253 -0.050 RESID 42 (S): C 175.951 175.951 176.532 -0.581 RESID 42 (S): CA 60.495 60.495 60.862 -0.367 RESID 42 (S): CB 65.773 65.773 63.079 2.694 RESID 43 (L): N 124.030 124.030 123.095 0.935 RESID 43 (L): HA 4.253 4.253 4.065 0.188 RESID 43 (L): C 178.993 178.993 178.123 0.870 RESID 43 (L): CA 58.450 58.450 58.105 0.345 RESID 43 (L): CB 41.124 41.124 41.091 0.033 RESID 43 (L): H 7.823 7.823 8.170 -0.347 RESID 44 (A): N 123.003 123.003 119.849 3.154 RESID 44 (A): HA 4.292 4.292 4.072 0.220 RESID 44 (A): C 181.850 181.850 179.649 2.201 RESID 44 (A): CA 55.114 55.114 54.402 0.712 RESID 44 (A): CB 18.739 18.739 18.225 0.514 RESID 44 (A): H 8.122 8.122 7.980 0.142 RESID 45 (L): N 120.894 120.894 120.431 0.463 RESID 45 (L): HA 3.889 3.889 3.991 -0.102 RESID 45 (L): C 178.320 178.320 178.594 -0.274 RESID 45 (L): CA 58.231 58.231 57.258 0.973 RESID 45 (L): CB 41.328 41.328 42.051 -0.723 RESID 45 (L): H 8.399 8.399 7.473 0.925 RESID 46 (M): N 119.837 119.837 117.834 2.003 RESID 46 (M): HA 4.195 4.195 3.923 0.272 RESID 46 (M): C 179.596 179.596 178.400 1.196 RESID 46 (M): CA 58.925 58.925 59.686 -0.761 RESID 46 (M): CB 32.262 32.262 32.309 -0.047 RESID 46 (M): H 8.240 8.240 8.422 -0.182 RESID 47 (E): N 120.516 120.516 118.328 2.188 RESID 47 (E): HA 4.196 4.196 4.052 0.144 RESID 47 (E): C 179.213 179.213 178.785 0.428 RESID 47 (E): CA 59.435 59.435 59.280 0.155 RESID 47 (E): CB 29.094 29.094 29.366 -0.272 RESID 47 (E): H 8.460 8.460 7.839 0.621 RESID 48 (T): N 118.558 118.558 116.367 2.191 RESID 48 (T): HA 3.939 3.939 4.119 -0.180 RESID 48 (T): C 176.261 176.261 175.845 0.416 RESID 48 (T): CA 67.890 67.890 66.487 1.403 RESID 48 (T): CB 68.201 68.201 68.635 -0.434 RESID 48 (T): H 8.292 8.292 7.276 1.016 RESID 49 (A): N 123.758 123.758 123.384 0.374 RESID 49 (A): HA 3.923 3.923 4.017 -0.094 RESID 49 (A): C 178.716 178.716 179.281 -0.565 RESID 49 (A): CA 56.172 56.172 55.102 1.070 RESID 49 (A): CB 17.592 17.592 18.075 -0.483 RESID 49 (A): H 8.701 8.701 7.820 0.881 RESID 50 (A): N 119.554 119.554 119.542 0.012 RESID 50 (A): HA 4.260 4.260 4.127 0.133 RESID 50 (A): C 181.260 181.260 179.192 2.068 RESID 50 (A): CA 55.470 55.470 54.220 1.250 RESID 50 (A): CB 18.200 18.200 18.442 -0.242 RESID 50 (A): H 8.186 8.186 8.210 -0.024 RESID 51 (R): N 119.700 119.700 119.057 0.643 RESID 51 (R): HA 4.238 4.238 4.175 0.063 RESID 51 (R): C 179.596 179.596 178.328 1.268 RESID 51 (R): CA 59.234 59.234 58.356 0.878 RESID 51 (R): CB 30.561 30.561 29.950 0.611 RESID 51 (R): H 8.148 8.148 7.636 0.512 RESID 52 (L): N 120.257 120.257 119.532 0.725 RESID 52 (L): HA 4.313 4.313 4.243 0.070 RESID 52 (L): C 179.220 179.220 178.658 0.562 RESID 52 (L): CA 58.230 58.230 57.548 0.682 RESID 52 (L): CB 42.589 42.589 41.977 0.612 RESID 52 (L): H 8.461 8.461 7.586 0.875 RESID 53 (E): N 119.122 119.122 119.558 -0.436 RESID 53 (E): HA 4.114 4.114 4.002 0.112 RESID 53 (E): C 179.290 179.290 179.663 -0.373 RESID 53 (E): CA 60.110 60.110 59.742 0.368 RESID 53 (E): CB 29.130 29.130 29.506 -0.376 RESID 53 (E): H 8.879 8.879 8.583 0.296 RESID 54 (S): N 112.922 112.922 113.675 -0.753 RESID 54 (S): HA 4.382 4.382 4.315 0.067 RESID 54 (S): C 176.971 176.971 175.752 1.219 RESID 54 (S): CA 61.234 61.234 61.399 -0.165 RESID 54 (S): CB 63.087 63.087 63.198 -0.111 RESID 54 (S): H 8.072 8.072 8.357 -0.285 RESID 55 (R): N 120.579 120.579 121.041 -0.462 RESID 55 (R): HA 4.093 4.093 4.150 -0.057 RESID 55 (R): C 177.858 177.858 177.658 0.200 RESID 55 (R): CA 58.856 58.856 57.986 0.870 RESID 55 (R): CB 30.834 30.834 30.976 -0.142 RESID 55 (R): H 8.170 8.170 7.465 0.705 RESID 56 (Y): N 113.335 113.335 116.014 -2.679 RESID 56 (Y): HA 4.696 4.696 4.514 0.182 RESID 56 (Y): C 175.981 175.981 175.630 0.351 RESID 56 (Y): CA 58.944 58.944 58.364 0.580 RESID 56 (Y): CB 39.341 39.341 39.513 -0.172 RESID 56 (Y): H 8.063 8.063 7.889 0.174 RESID 57 (G): N 109.507 109.507 109.139 0.368 RESID 57 (G): C 174.616 174.616 174.219 0.397 RESID 57 (G): CA 47.315 47.315 44.997 2.318 RESID 57 (G): H 7.946 7.946 7.959 -0.013 RESID 58 (V): N 112.695 112.695 117.549 -4.854 RESID 58 (V): HA 4.648 4.648 4.600 0.048 RESID 58 (V): C 174.098 174.098 174.105 -0.007 RESID 58 (V): CA 59.427 59.427 59.331 0.096 RESID 58 (V): CB 34.672 34.672 34.248 0.423 RESID 58 (V): H 7.500 7.500 7.376 0.124 RESID 59 (S): N 117.143 117.143 116.153 0.990 RESID 59 (S): HA 4.812 4.812 4.722 0.090 RESID 59 (S): C 173.610 173.610 174.293 -0.683 RESID 59 (S): CA 56.928 56.928 57.618 -0.690 RESID 59 (S): CB 64.255 64.255 64.141 0.114 RESID 59 (S): H 8.480 8.480 8.200 0.280 RESID 60 (I): N 125.672 125.672 128.456 -2.784 RESID 60 (I): HA 4.594 4.594 4.401 0.193 RESID 60 (I): CA 57.845 57.845 57.715 0.131 RESID 60 (I): CB 39.892 39.892 37.457 2.435 RESID 60 (I): H 8.243 8.243 8.748 -0.505 RESID 61 (P): HA 4.542 4.542 4.613 -0.071 RESID 61 (P): C 177.212 177.212 177.460 -0.248 RESID 61 (P): CA 63.301 63.301 62.275 1.026 RESID 61 (P): CB 32.700 32.700 32.660 0.040 RESID 62 (D): N 122.080 122.080 124.142 -2.062 RESID 62 (D): HA 4.447 4.447 4.120 0.327 RESID 62 (D): C 177.266 177.266 177.944 -0.678 RESID 62 (D): CA 56.794 56.794 58.168 -1.374 RESID 62 (D): CB 40.598 40.598 41.006 -0.408 RESID 62 (D): H 8.739 8.739 8.798 -0.059 RESID 63 (D): N 116.637 116.637 117.566 -0.929 RESID 63 (D): HA 4.536 4.536 4.438 0.098 RESID 63 (D): C 177.138 177.138 178.671 -1.533 RESID 63 (D): CA 54.719 54.719 56.490 -1.771 RESID 63 (D): CB 39.679 39.679 40.756 -1.077 RESID 63 (D): H 8.542 8.542 8.732 -0.190 RESID 64 (V): N 118.521 118.521 119.999 -1.478 RESID 64 (V): HA 3.885 3.885 3.909 -0.024 RESID 64 (V): C 177.138 177.138 177.118 0.020 RESID 64 (V): CA 64.438 64.438 64.229 0.209 RESID 64 (V): CB 32.334 32.334 31.668 0.666 RESID 64 (V): H 7.442 7.442 7.501 -0.059 RESID 65 (A): N 122.937 122.937 123.844 -0.907 RESID 65 (A): HA 4.019 4.019 4.205 -0.186 RESID 65 (A): C 178.120 178.120 178.953 -0.833 RESID 65 (A): CA 54.601 54.601 54.921 -0.320 RESID 65 (A): CB 18.562 18.562 18.404 0.158 RESID 65 (A): H 8.178 8.178 7.614 0.564 RESID 66 (G): N 102.206 102.206 104.135 -1.929 RESID 66 (G): C 174.236 174.236 174.164 0.072 RESID 66 (G): CA 45.774 45.774 44.810 0.964 RESID 66 (G): H 8.044 8.044 8.087 -0.043 RESID 67 (R): N 117.369 117.369 118.920 -1.551 RESID 67 (R): HA 4.598 4.598 4.515 0.083 RESID 67 (R): C 176.280 176.280 175.961 0.319 RESID 67 (R): CA 55.833 55.833 55.685 0.148 RESID 67 (R): CB 31.786 31.786 31.540 0.246 RESID 67 (R): H 7.648 7.648 7.826 -0.178 RESID 68 (V): N 116.597 116.597 116.793 -0.196 RESID 68 (V): HA 4.430 4.430 4.267 0.163 RESID 68 (V): C 175.025 175.025 174.396 0.629 RESID 68 (V): CA 61.764 61.764 61.549 0.215 RESID 68 (V): CB 33.350 33.350 33.480 -0.130 RESID 68 (V): H 7.545 7.545 7.363 0.182 RESID 69 (D): N 120.888 120.888 121.155 -0.267 RESID 69 (D): HA 5.290 5.290 4.989 0.301 RESID 69 (D): C 176.162 176.162 175.541 0.621 RESID 69 (D): CA 55.378 55.378 54.883 0.495 RESID 69 (D): CB 43.861 43.861 43.795 0.066 RESID 69 (D): H 9.059 9.059 9.269 -0.210 RESID 70 (T): N 108.220 108.220 111.682 -3.462 RESID 70 (T): HA 4.946 4.946 4.707 0.239 RESID 70 (T): CA 57.688 57.688 58.450 -0.762 RESID 70 (T): CB 71.200 71.200 70.162 1.038 RESID 70 (T): H 7.454 7.454 8.495 -1.041 RESID 71 (P): HA 4.223 4.223 4.362 -0.139 RESID 71 (P): C 177.322 177.322 178.181 -0.859 RESID 71 (P): CA 65.754 65.754 65.641 0.113 RESID 71 (P): CB 32.774 32.774 31.736 1.038 RESID 72 (R): N 117.563 117.563 118.314 -0.751 RESID 72 (R): HA 3.609 3.609 3.865 -0.256 RESID 72 (R): C 177.718 177.718 178.123 -0.405 RESID 72 (R): CA 60.156 60.156 59.849 0.307 RESID 72 (R): CB 30.532 30.532 30.003 0.529 RESID 72 (R): H 9.024 9.024 7.754 1.270 RESID 73 (E): N 116.378 116.378 119.402 -3.024 RESID 73 (E): HA 4.237 4.237 4.083 0.154 RESID 73 (E): C 179.996 179.996 178.972 1.024 RESID 73 (E): CA 58.893 58.893 59.078 -0.184 RESID 73 (E): CB 29.721 29.721 29.454 0.267 RESID 73 (E): H 7.831 7.831 7.645 0.186 RESID 74 (L): N 120.607 120.607 121.766 -1.159 RESID 74 (L): HA 4.272 4.272 4.022 0.250 RESID 74 (L): C 177.033 177.033 178.357 -1.324 RESID 74 (L): CA 58.208 58.208 57.979 0.229 RESID 74 (L): CB 42.252 42.252 42.202 0.050 RESID 74 (L): H 7.764 7.764 7.753 0.011 RESID 75 (L): N 120.986 120.986 119.921 1.065 RESID 75 (L): HA 3.882 3.882 3.953 -0.071 RESID 75 (L): C 178.091 178.091 178.045 0.046 RESID 75 (L): CA 58.433 58.433 58.393 0.040 RESID 75 (L): CB 42.313 42.313 41.666 0.647 RESID 75 (L): H 8.725 8.725 8.333 0.392 RESID 76 (D): N 117.485 117.485 119.008 -1.523 RESID 76 (D): HA 4.473 4.473 4.466 0.007 RESID 76 (D): C 179.996 179.996 178.488 1.508 RESID 76 (D): CA 57.337 57.337 57.220 0.117 RESID 76 (D): CB 39.834 39.834 40.816 -0.982 RESID 76 (D): H 8.664 8.664 8.217 0.447 RESID 77 (L): N 122.846 122.846 120.945 1.901 RESID 77 (L): HA 4.275 4.275 4.093 0.182 RESID 77 (L): C 179.837 179.837 178.505 1.332 RESID 77 (L): CA 58.235 58.235 58.058 0.177 RESID 77 (L): CB 42.736 42.736 42.023 0.713 RESID 77 (L): H 7.977 7.977 8.245 -0.268 RESID 78 (I): N 119.793 119.793 119.928 -0.135 RESID 78 (I): HA 3.740 3.740 3.521 0.219 RESID 78 (I): C 177.681 177.681 177.681 0.000 RESID 78 (I): CA 64.715 64.715 65.714 -0.999 RESID 78 (I): CB 37.440 37.440 37.416 0.024 RESID 78 (I): H 8.303 8.303 7.784 0.519 RESID 79 (N): N 107.820 107.820 118.931 -11.111 RESID 79 (N): HA 4.900 4.900 4.345 0.555 RESID 79 (N): C 179.380 179.380 178.065 1.315 RESID 79 (N): CA 55.417 55.417 56.639 -1.222 RESID 79 (N): CB 37.201 37.201 38.151 -0.950 RESID 79 (N): H 8.873 8.873 8.619 0.254 RESID 80 (G): N 109.976 109.976 107.540 2.436 RESID 80 (G): C 175.704 175.704 175.409 0.295 RESID 80 (G): CA 47.052 47.052 46.802 0.250 RESID 80 (G): H 8.383 8.383 8.521 -0.138 RESID 81 (A): N 124.020 124.020 124.647 -0.627 RESID 81 (A): HA 4.452 4.452 4.156 0.296 RESID 81 (A): C 180.467 180.467 179.737 0.730 RESID 81 (A): CA 54.255 54.255 54.481 -0.226 RESID 81 (A): CB 18.615 18.615 18.253 0.362 RESID 81 (A): H 7.620 7.620 7.831 -0.211 RESID 82 (L): N 119.821 119.821 119.255 0.566 RESID 82 (L): HA 4.223 4.223 3.837 0.386 RESID 82 (L): C 178.768 178.768 178.780 -0.012 RESID 82 (L): CA 56.948 56.948 58.011 -1.063 RESID 82 (L): CB 42.595 42.595 41.562 1.032 RESID 82 (L): H 8.273 8.273 8.289 -0.016 RESID 83 (A): N 121.346 121.346 121.115 0.231 RESID 83 (A): HA 4.283 4.283 4.078 0.205 RESID 83 (A): C 178.632 178.632 179.286 -0.654 RESID 83 (A): CA 53.920 53.920 54.780 -0.860 RESID 83 (A): CB 18.994 18.994 18.180 0.813 RESID 83 (A): H 7.964 7.964 7.678 0.286 RESID 84 (E): N 117.086 117.086 118.079 -0.993 RESID 84 (E): HA 4.382 4.382 4.220 0.162 RESID 84 (E): C 176.261 176.261 177.100 -0.839 RESID 84 (E): CA 56.611 56.611 57.288 -0.677 RESID 84 (E): CB 29.936 29.936 29.912 0.024 RESID 84 (E): H 7.761 7.761 8.051 -0.290 RESID 85 (A): N 124.161 124.161 121.299 2.862 RESID 85 (A): HA 4.489 4.489 4.369 0.120 RESID 85 (A): C 176.530 176.530 176.783 -0.253 RESID 85 (A): CA 52.626 52.626 52.069 0.557 RESID 85 (A): CB 19.492 19.492 19.923 -0.431 RESID 85 (A): H 7.840 7.840 7.321 0.519 N HA C CA CB H RESID 3 (T): -0.940 -0.044 -0.234 0.994 0.508 0.322 RESID 4 (L): -1.252 0.182 0.456 0.226 0.881 -0.179 RESID 5 (L): 2.574 0.008 1.548 1.022 0.119 1.481 RESID 6 (T): 2.931 0.155 0.491 0.506 1.838 0.904 RESID 7 (T): -0.366 -0.197 0.402 0.604 -0.078 0.345 RESID 8 (D): 0.049 0.154 0.311 0.517 1.410 -0.398 RESID 9 (D): 0.134 -0.025 1.218 1.325 0.530 -0.019 RESID 10 (L): -0.935 0.142 -0.699 -0.137 0.060 0.118 RESID 11 (R): 0.813 -0.198 -0.607 0.699 0.613 0.224 RESID 12 (R): -2.874 0.013 -0.091 0.237 0.370 0.336 RESID 13 (A): -2.540 0.179 0.335 0.130 0.196 -0.257 RESID 14 (L): -1.462 0.264 0.819 0.125 -0.156 0.269 RESID 15 (V): -0.614 0.342 0.922 -0.903 0.518 0.117 RESID 16 (E): 1.870 0.104 0.220 0.160 0.884 0.234 RESID 17 (S): -0.270 0.205 -0.879 -0.844 0.372 0.169 RESID 18 (A): 1.841 -0.204 0.354 0.595 -0.352 0.319 RESID 19 (G): -0.542 ----- 0.323 1.091 ----- 0.014 RESID 20 (E): -0.614 0.216 0.644 -0.953 -0.008 -0.312 RESID 21 (T): -0.561 -0.115 0.866 -0.642 0.745 0.457 RESID 22 (D): -3.206 -0.005 1.235 -0.167 -2.124 -0.119 RESID 23 (G): -0.290 ----- 0.696 0.342 ----- 0.062 RESID 24 (T): -2.312 0.056 0.543 0.386 1.229 0.106 RESID 25 (D): -3.071 -0.122 0.801 0.792 0.046 0.404 RESID 26 (L): 5.429 -0.482 0.238 0.160 -0.973 0.886 RESID 27 (S): -2.378 -0.074 -0.263 0.359 1.759 0.186 RESID 28 (G): -5.450 ----- 1.021 0.655 ----- 0.359 RESID 29 (D): -2.638 -0.151 0.642 -0.085 -1.513 0.074 RESID 30 (F): 1.571 -0.055 1.002 -0.014 1.387 -0.011 RESID 31 (L): -2.587 -0.604 -0.773 1.252 0.544 0.041 RESID 32 (D): -4.874 0.436 0.337 0.396 1.165 -0.217 RESID 33 (L): 5.157 -0.361 -0.465 1.282 -1.116 0.142 RESID 34 (R): -1.455 0.276 2.247 0.185 -1.079 0.380 RESID 35 (F): 0.900 0.268 0.626 0.204 -0.521 0.636 RESID 36 (E): 0.215 0.042 0.901 1.139 0.468 0.762 RESID 37 (D): -1.369 0.279 0.479 0.331 0.048 -0.005 RESID 38 (I): -0.967 0.019 0.037 1.657 1.296 0.322 RESID 39 (G): -1.312 ----- 2.006 1.070 ----- 0.052 RESID 40 (Y): 0.969 -0.144 -0.257 0.465 0.333 0.143 RESID 41 (D): -0.696 -0.157 -1.133 -1.001 -1.542 -0.521 RESID 42 (S): -1.167 -0.050 -0.581 -0.367 2.694 ----- RESID 43 (L): 0.935 0.188 0.870 0.345 0.033 -0.347 RESID 44 (A): 3.154 0.220 2.201 0.712 0.514 0.142 RESID 45 (L): 0.463 -0.102 -0.274 0.973 -0.723 0.925 RESID 46 (M): 2.003 0.272 1.196 -0.761 -0.047 -0.182 RESID 47 (E): 2.188 0.144 0.428 0.155 -0.272 0.621 RESID 48 (T): 2.191 -0.180 0.416 1.403 -0.434 1.016 RESID 49 (A): 0.374 -0.094 -0.565 1.070 -0.483 0.881 RESID 50 (A): 0.012 0.133 2.068 1.250 -0.242 -0.024 RESID 51 (R): 0.643 0.063 1.268 0.878 0.611 0.512 RESID 52 (L): 0.725 0.070 0.562 0.682 0.612 0.875 RESID 53 (E): -0.436 0.112 -0.373 0.368 -0.376 0.296 RESID 54 (S): -0.753 0.067 1.219 -0.165 -0.111 -0.285 RESID 55 (R): -0.462 -0.057 0.200 0.870 -0.142 0.705 RESID 56 (Y): -2.679 0.182 0.351 0.580 -0.172 0.174 RESID 57 (G): 0.368 ----- 0.397 2.318 ----- -0.013 RESID 58 (V): -4.854 0.048 -0.007 0.096 0.423 0.124 RESID 59 (S): 0.990 0.090 -0.683 -0.690 0.114 0.280 RESID 60 (I): -2.784 0.193 ----- 0.131 2.435 -0.505 RESID 61 (P): ----- -0.071 -0.248 1.026 0.040 ----- RESID 62 (D): -2.062 0.327 -0.678 -1.374 -0.408 -0.059 RESID 63 (D): -0.929 0.098 -1.533 -1.771 -1.077 -0.190 RESID 64 (V): -1.478 -0.024 0.020 0.209 0.666 -0.059 RESID 65 (A): -0.907 -0.186 -0.833 -0.320 0.158 0.564 RESID 66 (G): -1.929 ----- 0.072 0.964 ----- -0.043 RESID 67 (R): -1.551 0.083 0.319 0.148 0.246 -0.178 RESID 68 (V): -0.196 0.163 0.629 0.215 -0.130 0.182 RESID 69 (D): -0.267 0.301 0.621 0.495 0.066 -0.210 RESID 70 (T): -3.462 0.239 ----- -0.762 1.038 -1.041 RESID 71 (P): ----- -0.139 -0.859 0.113 1.038 ----- RESID 72 (R): -0.751 -0.256 -0.405 0.307 0.529 1.270 RESID 73 (E): -3.024 0.154 1.024 -0.184 0.267 0.186 RESID 74 (L): -1.159 0.250 -1.324 0.229 0.050 0.011 RESID 75 (L): 1.065 -0.071 0.046 0.040 0.647 0.392 RESID 76 (D): -1.523 0.007 1.508 0.117 -0.982 0.447 RESID 77 (L): 1.901 0.182 1.332 0.177 0.713 -0.268 RESID 78 (I): -0.135 0.219 0.000 -0.999 0.024 0.519 RESID 79 (N): -11.111 0.555 1.315 -1.222 -0.950 0.254 RESID 80 (G): 2.436 ----- 0.295 0.250 ----- -0.138 RESID 81 (A): -0.627 0.296 0.730 -0.226 0.362 -0.211 RESID 82 (L): 0.566 0.386 -0.012 -1.063 1.032 -0.016 RESID 83 (A): 0.231 0.205 -0.654 -0.860 0.813 0.286 RESID 84 (E): -0.993 0.162 -0.839 -0.677 0.024 -0.290 RESID 85 (A): 2.862 0.120 -0.253 0.557 -0.431 0.519 DATA CS_STAT_INFO N RMS: 2.387 ppm Count: 81 Average Difference: 0.534 +/- 2.341 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 91 Average Difference: -0.087 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.940 ppm Count: 82 Average Difference: -0.265 +/- 0.908 ppm DATA CS_STAT_INFO CA RMS: 0.773 ppm Count: 84 Average Difference: -0.228 +/- 0.743 ppm DATA CS_STAT_INFO CB RMS: 0.864 ppm Count: 77 Average Difference: -0.217 +/- 0.842 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 80 Average Difference: -0.187 +/- 0.420 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.280 4.280 4.357 -0.077 RESID 2 (A): C 173.689 173.689 177.140 -3.451 RESID 2 (A): CA 52.026 52.026 53.340 -1.314 RESID 2 (A): CB 20.087 20.087 19.162 0.925 RESID 3 (T): N 117.470 117.470 118.596 -1.126 RESID 3 (T): HA 4.386 4.386 4.422 -0.036 RESID 3 (T): C 172.917 172.917 173.288 -0.371 RESID 3 (T): CA 62.723 62.723 62.039 0.684 RESID 3 (T): CB 69.857 69.857 69.836 0.021 RESID 3 (T): H 8.666 8.666 8.192 0.474 RESID 4 (L): N 124.455 124.455 123.490 0.965 RESID 4 (L): HA 4.360 4.360 4.451 -0.091 RESID 4 (L): C 177.201 177.201 176.661 0.540 RESID 4 (L): CA 54.852 54.852 53.528 1.324 RESID 4 (L): CB 42.706 42.706 43.150 -0.444 RESID 4 (L): H 8.154 8.154 7.938 0.216 RESID 5 (L): N 124.433 124.433 119.296 5.137 RESID 5 (L): HA 4.544 4.544 4.717 -0.173 RESID 5 (L): C 177.915 177.915 176.744 1.171 RESID 5 (L): CA 55.376 55.376 53.523 1.853 RESID 5 (L): CB 42.862 42.862 42.703 0.159 RESID 5 (L): H 9.421 9.421 8.554 0.867 RESID 6 (T): N 114.654 114.654 109.294 5.360 RESID 6 (T): HA 4.795 4.795 4.657 0.138 RESID 6 (T): C 175.951 175.951 175.644 0.307 RESID 6 (T): CA 60.542 60.542 60.245 0.297 RESID 6 (T): CB 72.503 72.503 70.489 2.014 RESID 6 (T): H 9.044 9.044 7.946 1.098 RESID 7 (T): N 115.400 115.400 114.208 1.192 RESID 7 (T): HA 3.865 3.865 4.212 -0.347 RESID 7 (T): C 176.562 176.562 175.914 0.648 RESID 7 (T): CA 67.278 67.278 66.737 0.540 RESID 7 (T): CB 68.436 68.436 68.354 0.082 RESID 7 (T): H 8.840 8.840 8.498 0.342 RESID 8 (D): N 119.982 119.982 121.989 -2.007 RESID 8 (D): HA 4.618 4.618 4.467 0.151 RESID 8 (D): C 178.508 178.508 177.628 0.880 RESID 8 (D): CA 57.797 57.797 57.595 0.202 RESID 8 (D): CB 41.334 41.334 40.961 0.373 RESID 8 (D): H 8.239 8.239 7.757 0.482 RESID 9 (D): N 120.252 120.252 120.408 -0.156 RESID 9 (D): HA 4.543 4.543 4.406 0.137 RESID 9 (D): C 179.377 179.377 178.429 0.948 RESID 9 (D): CA 57.690 57.690 57.427 0.263 RESID 9 (D): CB 41.697 41.697 41.336 0.361 RESID 9 (D): H 7.891 7.891 7.804 0.087 RESID 10 (L): N 121.161 121.161 120.625 0.536 RESID 10 (L): HA 4.205 4.205 4.074 0.131 RESID 10 (L): C 177.462 177.462 178.043 -0.581 RESID 10 (L): CA 57.960 57.960 58.086 -0.126 RESID 10 (L): CB 42.043 42.043 41.970 0.073 RESID 10 (L): H 8.047 8.047 7.882 0.165 RESID 11 (R): N 119.706 119.706 118.012 1.694 RESID 11 (R): HA 3.551 3.551 3.692 -0.141 RESID 11 (R): C 177.728 177.728 178.601 -0.873 RESID 11 (R): CA 60.583 60.583 59.127 1.456 RESID 11 (R): CB 30.595 30.595 29.372 1.223 RESID 11 (R): H 8.827 8.827 8.394 0.433 RESID 12 (R): N 115.595 115.595 120.364 -4.769 RESID 12 (R): HA 4.028 4.028 4.039 -0.011 RESID 12 (R): C 178.374 178.374 178.650 -0.276 RESID 12 (R): CA 59.735 59.735 59.076 0.659 RESID 12 (R): CB 30.436 30.436 29.932 0.504 RESID 12 (R): H 8.017 8.017 7.944 0.073 RESID 13 (A): N 119.879 119.879 122.871 -2.992 RESID 13 (A): HA 4.376 4.376 4.318 0.058 RESID 13 (A): C 180.021 180.021 179.744 0.277 RESID 13 (A): CA 55.034 55.034 54.915 0.119 RESID 13 (A): CB 18.637 18.637 18.508 0.129 RESID 13 (A): H 7.718 7.718 7.763 -0.045 RESID 14 (L): N 119.118 119.118 118.994 0.124 RESID 14 (L): HA 4.370 4.370 4.215 0.155 RESID 14 (L): C 180.305 180.305 178.985 1.320 RESID 14 (L): CA 57.631 57.631 57.874 -0.243 RESID 14 (L): CB 41.789 41.789 42.016 -0.227 RESID 14 (L): H 8.381 8.381 7.818 0.563 RESID 15 (V): N 120.187 120.187 118.513 1.674 RESID 15 (V): HA 3.923 3.923 3.822 0.101 RESID 15 (V): C 178.980 178.980 178.664 0.316 RESID 15 (V): CA 65.976 65.976 65.750 0.226 RESID 15 (V): CB 32.062 32.062 31.955 0.107 RESID 15 (V): H 8.465 8.465 7.419 1.046 RESID 16 (E): N 119.725 119.725 119.950 -0.225 RESID 16 (E): HA 4.206 4.206 4.098 0.108 RESID 16 (E): C 178.468 178.468 177.575 0.893 RESID 16 (E): CA 58.858 58.858 58.814 0.044 RESID 16 (E): CB 29.824 29.824 29.503 0.321 RESID 16 (E): H 8.244 8.244 8.587 -0.343 RESID 17 (S): N 113.737 113.737 112.950 0.787 RESID 17 (S): HA 4.559 4.559 4.570 -0.011 RESID 17 (S): C 174.220 174.220 174.263 -0.043 RESID 17 (S): CA 59.836 59.836 58.199 1.637 RESID 17 (S): CB 64.116 64.116 63.674 0.442 RESID 17 (S): H 7.801 7.801 7.577 0.224 RESID 18 (A): N 123.111 123.111 123.663 -0.552 RESID 18 (A): HA 4.358 4.358 4.174 0.184 RESID 18 (A): C 178.204 178.204 177.636 0.568 RESID 18 (A): CA 52.997 52.997 53.300 -0.302 RESID 18 (A): CB 19.943 19.943 19.406 0.537 RESID 18 (A): H 7.840 7.840 7.557 0.283 RESID 19 (G): N 107.422 107.422 106.892 0.530 RESID 19 (G): C 174.345 174.345 173.861 0.484 RESID 19 (G): CA 45.614 45.614 44.688 0.926 RESID 19 (G): H 8.241 8.241 7.842 0.399 RESID 20 (E): N 120.167 120.167 122.876 -2.709 RESID 20 (E): HA 4.476 4.476 4.660 -0.184 RESID 20 (E): C 176.751 176.751 176.556 0.195 RESID 20 (E): CA 56.694 56.694 55.771 0.923 RESID 20 (E): CB 29.981 29.981 29.657 0.324 RESID 20 (E): H 8.465 8.465 8.592 -0.127 RESID 21 (T): N 113.985 113.985 113.706 0.279 RESID 21 (T): HA 4.506 4.506 4.381 0.125 RESID 21 (T): C 174.502 174.502 174.607 -0.105 RESID 21 (T): CA 61.751 61.751 61.854 -0.103 RESID 21 (T): CB 70.068 70.068 69.791 0.277 RESID 21 (T): H 8.249 8.249 7.503 0.746 RESID 22 (D): N 122.104 122.104 118.291 3.813 RESID 22 (D): HA 4.724 4.724 4.534 0.190 RESID 22 (D): C 176.791 176.791 176.833 -0.042 RESID 22 (D): CA 54.670 54.670 54.059 0.611 RESID 22 (D): CB 40.849 40.849 40.974 -0.125 RESID 22 (D): H 8.485 8.485 8.396 0.089 RESID 23 (G): N 109.344 109.344 108.558 0.786 RESID 23 (G): C 174.744 174.744 173.092 1.652 RESID 23 (G): CA 45.807 45.807 44.642 1.165 RESID 23 (G): H 8.489 8.489 7.949 0.540 RESID 24 (T): N 115.594 115.594 114.210 1.384 RESID 24 (T): HA 4.332 4.332 4.475 -0.143 RESID 24 (T): C 174.200 174.200 172.927 1.273 RESID 24 (T): CA 62.961 62.961 60.246 2.715 RESID 24 (T): CB 69.827 69.827 70.065 -0.238 RESID 24 (T): H 8.106 8.106 8.081 0.025 RESID 25 (D): N 123.567 123.567 124.320 -0.753 RESID 25 (D): HA 4.713 4.713 4.993 -0.280 RESID 25 (D): C 176.115 176.115 175.174 0.941 RESID 25 (D): CA 54.341 54.341 53.610 0.731 RESID 25 (D): CB 40.939 40.939 42.581 -1.642 RESID 25 (D): H 8.590 8.590 8.500 0.090 RESID 26 (L): N 123.589 123.589 122.938 0.651 RESID 26 (L): HA 4.361 4.361 4.607 -0.246 RESID 26 (L): C 176.463 176.463 178.156 -1.693 RESID 26 (L): CA 54.279 54.279 54.785 -0.506 RESID 26 (L): CB 41.150 41.150 43.150 -2.000 RESID 26 (L): H 8.448 8.448 8.573 -0.125 RESID 27 (S): N 115.188 115.188 112.465 2.723 RESID 27 (S): HA 4.320 4.320 4.005 0.315 RESID 27 (S): C 175.108 175.108 175.872 -0.764 RESID 27 (S): CA 59.694 59.694 60.140 -0.446 RESID 27 (S): CB 64.214 64.214 62.615 1.599 RESID 27 (S): H 8.248 8.248 8.455 -0.207 RESID 28 (G): N 111.343 111.343 107.123 4.220 RESID 28 (G): C 174.255 174.255 173.355 0.900 RESID 28 (G): CA 45.416 45.416 45.798 -0.382 RESID 28 (G): H 8.568 8.568 8.314 0.254 RESID 29 (D): N 122.959 122.959 125.383 -2.424 RESID 29 (D): HA 4.845 4.845 4.668 0.177 RESID 29 (D): C 176.437 176.437 175.440 0.997 RESID 29 (D): CA 54.266 54.266 55.463 -1.197 RESID 29 (D): CB 39.632 39.632 39.818 -0.186 RESID 29 (D): H 8.663 8.663 7.987 0.676 RESID 30 (F): N 121.956 121.956 118.758 3.198 RESID 30 (F): HA 4.723 4.723 4.671 0.052 RESID 30 (F): C 175.418 175.418 174.747 0.671 RESID 30 (F): CA 57.743 57.743 58.508 -0.765 RESID 30 (F): CB 40.403 40.403 39.426 0.977 RESID 30 (F): H 8.048 8.048 7.833 0.215 RESID 31 (L): N 118.664 118.664 122.889 -4.225 RESID 31 (L): HA 3.323 3.323 3.545 -0.222 RESID 31 (L): C 176.455 176.455 177.562 -1.107 RESID 31 (L): CA 57.861 57.861 57.983 -0.122 RESID 31 (L): CB 42.167 42.167 41.308 0.859 RESID 31 (L): H 7.525 7.525 6.719 0.806 RESID 32 (D): N 111.809 111.809 115.575 -3.766 RESID 32 (D): HA 5.049 5.049 4.588 0.461 RESID 32 (D): C 175.876 175.876 175.693 0.183 RESID 32 (D): CA 53.700 53.700 54.114 -0.414 RESID 32 (D): CB 41.780 41.780 40.205 1.575 RESID 32 (D): H 8.025 8.025 8.199 -0.174 RESID 33 (L): N 122.121 122.121 118.424 3.697 RESID 33 (L): HA 4.333 4.333 4.556 -0.223 RESID 33 (L): C 174.910 174.910 175.301 -0.391 RESID 33 (L): CA 54.333 54.333 53.170 1.163 RESID 33 (L): CB 42.451 42.451 44.950 -2.499 RESID 33 (L): H 7.213 7.213 7.372 -0.159 RESID 34 (R): N 116.262 116.262 117.258 -0.996 RESID 34 (R): HA 4.731 4.731 4.444 0.287 RESID 34 (R): C 180.010 180.010 177.815 2.195 RESID 34 (R): CA 55.394 55.394 55.040 0.354 RESID 34 (R): CB 30.203 30.203 32.091 -1.888 RESID 34 (R): H 8.434 8.434 8.277 0.157 RESID 35 (F): N 122.494 122.494 120.954 1.540 RESID 35 (F): HA 4.368 4.368 4.235 0.133 RESID 35 (F): C 178.684 178.684 177.703 0.981 RESID 35 (F): CA 62.854 62.854 62.794 0.061 RESID 35 (F): CB 38.035 38.035 38.726 -0.691 RESID 35 (F): H 8.372 8.372 8.573 -0.201 RESID 36 (E): N 116.928 116.928 118.498 -1.570 RESID 36 (E): HA 4.359 4.359 4.154 0.205 RESID 36 (E): C 178.439 178.439 177.990 0.449 RESID 36 (E): CA 59.213 59.213 59.923 -0.710 RESID 36 (E): CB 29.371 29.371 28.646 0.725 RESID 36 (E): H 9.628 9.628 8.701 0.927 RESID 37 (D): N 118.437 118.437 118.214 0.223 RESID 37 (D): HA 4.803 4.803 4.483 0.320 RESID 37 (D): C 177.830 177.830 177.606 0.224 RESID 37 (D): CA 56.451 56.451 56.336 0.115 RESID 37 (D): CB 41.326 41.326 40.963 0.363 RESID 37 (D): H 7.590 7.590 7.984 -0.394 RESID 38 (I): N 113.604 113.604 112.949 0.655 RESID 38 (I): HA 4.576 4.576 4.591 -0.015 RESID 38 (I): C 176.099 176.099 176.446 -0.347 RESID 38 (I): CA 62.157 62.157 60.944 1.213 RESID 38 (I): CB 38.774 38.774 37.892 0.882 RESID 38 (I): H 7.705 7.705 7.600 0.105 RESID 39 (G): N 106.766 106.766 108.700 -1.934 RESID 39 (G): C 176.099 176.099 174.093 2.006 RESID 39 (G): CA 46.338 46.338 45.471 0.868 RESID 39 (G): H 7.736 7.736 7.610 0.126 RESID 40 (Y): N 121.301 121.301 120.426 0.875 RESID 40 (Y): HA 4.587 4.587 4.705 -0.118 RESID 40 (Y): C 174.516 174.516 174.910 -0.394 RESID 40 (Y): CA 58.402 58.402 57.491 0.911 RESID 40 (Y): CB 40.246 40.246 39.199 1.047 RESID 40 (Y): H 7.985 7.985 8.420 -0.435 RESID 41 (D): N 123.242 123.242 124.296 -1.054 RESID 41 (D): HA 4.748 4.748 4.917 -0.169 RESID 41 (D): C 175.766 175.766 177.128 -1.362 RESID 41 (D): CA 52.574 52.574 53.977 -1.403 RESID 41 (D): CB 41.752 41.752 43.285 -1.533 RESID 41 (D): H 8.032 8.032 8.392 -0.360 RESID 42 (S): N 114.147 114.147 115.826 -1.679 RESID 42 (S): HA 4.203 4.203 4.177 0.026 RESID 42 (S): C 175.951 175.951 176.627 -0.676 RESID 42 (S): CA 60.495 60.495 61.588 -1.093 RESID 42 (S): CB 65.773 65.773 62.693 3.080 RESID 43 (L): N 124.030 124.030 123.664 0.366 RESID 43 (L): HA 4.253 4.253 3.997 0.256 RESID 43 (L): C 178.993 178.993 178.135 0.858 RESID 43 (L): CA 58.450 58.450 57.899 0.551 RESID 43 (L): CB 41.124 41.124 41.644 -0.520 RESID 43 (L): H 7.823 7.823 8.116 -0.293 RESID 44 (A): N 123.003 123.003 120.162 2.841 RESID 44 (A): HA 4.292 4.292 4.162 0.130 RESID 44 (A): C 181.850 181.850 179.827 2.023 RESID 44 (A): CA 55.114 55.114 54.303 0.810 RESID 44 (A): CB 18.739 18.739 18.451 0.288 RESID 44 (A): H 8.122 8.122 7.594 0.528 RESID 45 (L): N 120.894 120.894 121.471 -0.577 RESID 45 (L): HA 3.889 3.889 4.151 -0.262 RESID 45 (L): C 178.320 178.320 178.569 -0.249 RESID 45 (L): CA 58.231 58.231 57.899 0.332 RESID 45 (L): CB 41.328 41.328 42.343 -1.014 RESID 45 (L): H 8.399 8.399 8.018 0.381 RESID 46 (M): N 119.837 119.837 117.096 2.741 RESID 46 (M): HA 4.195 4.195 4.032 0.163 RESID 46 (M): C 179.596 179.596 178.397 1.199 RESID 46 (M): CA 58.925 58.925 59.257 -0.332 RESID 46 (M): CB 32.262 32.262 32.281 -0.019 RESID 46 (M): H 8.240 8.240 8.651 -0.411 RESID 47 (E): N 120.516 120.516 119.797 0.719 RESID 47 (E): HA 4.196 4.196 4.030 0.166 RESID 47 (E): C 179.213 179.213 179.255 -0.042 RESID 47 (E): CA 59.435 59.435 59.688 -0.253 RESID 47 (E): CB 29.094 29.094 29.144 -0.050 RESID 47 (E): H 8.460 8.460 7.801 0.659 RESID 48 (T): N 118.558 118.558 115.892 2.666 RESID 48 (T): HA 3.939 3.939 4.076 -0.137 RESID 48 (T): C 176.261 176.261 176.473 -0.212 RESID 48 (T): CA 67.890 67.890 66.226 1.664 RESID 48 (T): CB 68.201 68.201 68.606 -0.405 RESID 48 (T): H 8.292 8.292 7.724 0.568 RESID 49 (A): N 123.758 123.758 123.227 0.531 RESID 49 (A): HA 3.923 3.923 3.992 -0.069 RESID 49 (A): C 178.716 178.716 179.365 -0.649 RESID 49 (A): CA 56.172 56.172 55.136 1.036 RESID 49 (A): CB 17.592 17.592 18.099 -0.507 RESID 49 (A): H 8.701 8.701 7.750 0.951 RESID 50 (A): N 119.554 119.554 120.229 -0.675 RESID 50 (A): HA 4.260 4.260 4.037 0.223 RESID 50 (A): C 181.260 181.260 179.632 1.628 RESID 50 (A): CA 55.470 55.470 54.699 0.771 RESID 50 (A): CB 18.200 18.200 18.387 -0.187 RESID 50 (A): H 8.186 8.186 8.052 0.134 RESID 51 (R): N 119.700 119.700 117.423 2.277 RESID 51 (R): HA 4.238 4.238 4.134 0.104 RESID 51 (R): C 179.596 179.596 178.928 0.668 RESID 51 (R): CA 59.234 59.234 58.168 1.066 RESID 51 (R): CB 30.561 30.561 29.705 0.856 RESID 51 (R): H 8.148 8.148 7.798 0.350 RESID 52 (L): N 120.257 120.257 120.353 -0.096 RESID 52 (L): HA 4.313 4.313 4.330 -0.017 RESID 52 (L): C 179.220 179.220 178.907 0.313 RESID 52 (L): CA 58.230 58.230 57.617 0.613 RESID 52 (L): CB 42.589 42.589 41.903 0.686 RESID 52 (L): H 8.461 8.461 7.770 0.691 RESID 53 (E): N 119.122 119.122 120.095 -0.973 RESID 53 (E): HA 4.114 4.114 4.013 0.102 RESID 53 (E): C 179.290 179.290 179.493 -0.203 RESID 53 (E): CA 60.110 60.110 59.791 0.319 RESID 53 (E): CB 29.130 29.130 29.442 -0.312 RESID 53 (E): H 8.879 8.879 8.465 0.414 RESID 54 (S): N 112.922 112.922 113.682 -0.760 RESID 54 (S): HA 4.382 4.382 4.268 0.114 RESID 54 (S): C 176.971 176.971 175.532 1.439 RESID 54 (S): CA 61.234 61.234 60.965 0.269 RESID 54 (S): CB 63.087 63.087 63.063 0.024 RESID 54 (S): H 8.072 8.072 8.493 -0.421 RESID 55 (R): N 120.579 120.579 120.377 0.202 RESID 55 (R): HA 4.093 4.093 4.180 -0.087 RESID 55 (R): C 177.858 177.858 178.035 -0.177 RESID 55 (R): CA 58.856 58.856 58.180 0.676 RESID 55 (R): CB 30.834 30.834 30.813 0.021 RESID 55 (R): H 8.170 8.170 7.628 0.542 RESID 56 (Y): N 113.335 113.335 116.604 -3.269 RESID 56 (Y): HA 4.696 4.696 4.541 0.155 RESID 56 (Y): C 175.981 175.981 176.150 -0.169 RESID 56 (Y): CA 58.944 58.944 59.173 -0.229 RESID 56 (Y): CB 39.341 39.341 39.284 0.057 RESID 56 (Y): H 8.063 8.063 8.265 -0.202 RESID 57 (G): N 109.507 109.507 108.672 0.835 RESID 57 (G): C 174.616 174.616 174.116 0.500 RESID 57 (G): CA 47.315 47.315 45.103 2.212 RESID 57 (G): H 7.946 7.946 8.215 -0.269 RESID 58 (V): N 112.695 112.695 117.409 -4.714 RESID 58 (V): HA 4.648 4.648 4.774 -0.126 RESID 58 (V): C 174.098 174.098 175.127 -1.029 RESID 58 (V): CA 59.427 59.427 60.234 -0.807 RESID 58 (V): CB 34.672 34.672 33.422 1.250 RESID 58 (V): H 7.500 7.500 7.724 -0.224 RESID 59 (S): N 117.143 117.143 116.648 0.495 RESID 59 (S): HA 4.812 4.812 4.744 0.068 RESID 59 (S): C 173.610 173.610 173.333 0.277 RESID 59 (S): CA 56.928 56.928 57.909 -0.981 RESID 59 (S): CB 64.255 64.255 64.165 0.090 RESID 59 (S): H 8.480 8.480 8.215 0.265 RESID 60 (I): N 125.672 125.672 127.832 -2.160 RESID 60 (I): HA 4.594 4.594 4.324 0.270 RESID 60 (I): CA 57.845 57.845 58.926 -1.081 RESID 60 (I): CB 39.892 39.892 38.205 1.687 RESID 60 (I): H 8.243 8.243 9.118 -0.875 RESID 61 (P): HA 4.542 4.542 4.621 -0.079 RESID 61 (P): C 177.212 177.212 177.519 -0.307 RESID 61 (P): CA 63.301 63.301 62.198 1.103 RESID 61 (P): CB 32.700 32.700 32.503 0.197 RESID 62 (D): N 122.080 122.080 121.138 0.942 RESID 62 (D): HA 4.447 4.447 4.250 0.197 RESID 62 (D): C 177.266 177.266 177.903 -0.637 RESID 62 (D): CA 56.794 56.794 57.605 -0.811 RESID 62 (D): CB 40.598 40.598 40.501 0.097 RESID 62 (D): H 8.739 8.739 8.732 0.007 RESID 63 (D): N 116.637 116.637 118.474 -1.837 RESID 63 (D): HA 4.536 4.536 4.434 0.102 RESID 63 (D): C 177.138 177.138 178.157 -1.019 RESID 63 (D): CA 54.719 54.719 56.695 -1.976 RESID 63 (D): CB 39.679 39.679 40.408 -0.729 RESID 63 (D): H 8.542 8.542 8.798 -0.256 RESID 64 (V): N 118.521 118.521 119.400 -0.879 RESID 64 (V): HA 3.885 3.885 3.959 -0.074 RESID 64 (V): C 177.138 177.138 176.987 0.151 RESID 64 (V): CA 64.438 64.438 63.938 0.500 RESID 64 (V): CB 32.334 32.334 31.312 1.022 RESID 64 (V): H 7.442 7.442 7.607 -0.165 RESID 65 (A): N 122.937 122.937 123.233 -0.296 RESID 65 (A): HA 4.019 4.019 4.194 -0.175 RESID 65 (A): C 178.120 178.120 178.345 -0.225 RESID 65 (A): CA 54.601 54.601 54.628 -0.027 RESID 65 (A): CB 18.562 18.562 18.492 0.070 RESID 65 (A): H 8.178 8.178 7.462 0.716 RESID 66 (G): N 102.206 102.206 104.139 -1.933 RESID 66 (G): C 174.236 174.236 174.699 -0.463 RESID 66 (G): CA 45.774 45.774 44.902 0.872 RESID 66 (G): H 8.044 8.044 7.576 0.468 RESID 67 (R): N 117.369 117.369 119.313 -1.944 RESID 67 (R): HA 4.598 4.598 4.596 0.002 RESID 67 (R): C 176.280 176.280 175.344 0.936 RESID 67 (R): CA 55.833 55.833 54.447 1.386 RESID 67 (R): CB 31.786 31.786 31.100 0.686 RESID 67 (R): H 7.648 7.648 7.927 -0.279 RESID 68 (V): N 116.597 116.597 117.806 -1.209 RESID 68 (V): HA 4.430 4.430 4.378 0.052 RESID 68 (V): C 175.025 175.025 175.308 -0.283 RESID 68 (V): CA 61.764 61.764 61.307 0.457 RESID 68 (V): CB 33.350 33.350 31.983 1.367 RESID 68 (V): H 7.545 7.545 7.448 0.097 RESID 69 (D): N 120.888 120.888 127.640 -6.752 RESID 69 (D): HA 5.290 5.290 4.958 0.332 RESID 69 (D): C 176.162 176.162 175.897 0.265 RESID 69 (D): CA 55.378 55.378 57.279 -1.901 RESID 69 (D): CB 43.861 43.861 42.318 1.543 RESID 69 (D): H 9.059 9.059 8.766 0.293 RESID 70 (T): N 108.220 108.220 108.847 -0.627 RESID 70 (T): HA 4.946 4.946 4.825 0.121 RESID 70 (T): CA 57.688 57.688 58.373 -0.685 RESID 70 (T): CB 71.200 71.200 70.315 0.885 RESID 70 (T): H 7.454 7.454 8.225 -0.771 RESID 71 (P): HA 4.223 4.223 4.288 -0.065 RESID 71 (P): C 177.322 177.322 177.907 -0.585 RESID 71 (P): CA 65.754 65.754 65.192 0.562 RESID 71 (P): CB 32.774 32.774 31.645 1.129 RESID 72 (R): N 117.563 117.563 118.589 -1.026 RESID 72 (R): HA 3.609 3.609 3.822 -0.213 RESID 72 (R): C 177.718 177.718 177.979 -0.261 RESID 72 (R): CA 60.156 60.156 59.873 0.283 RESID 72 (R): CB 30.532 30.532 29.971 0.561 RESID 72 (R): H 9.024 9.024 7.652 1.372 RESID 73 (E): N 116.378 116.378 118.421 -2.043 RESID 73 (E): HA 4.237 4.237 4.122 0.115 RESID 73 (E): C 179.996 179.996 179.001 0.995 RESID 73 (E): CA 58.893 58.893 58.806 0.087 RESID 73 (E): CB 29.721 29.721 29.426 0.295 RESID 73 (E): H 7.831 7.831 7.672 0.159 RESID 74 (L): N 120.607 120.607 121.456 -0.849 RESID 74 (L): HA 4.272 4.272 4.121 0.151 RESID 74 (L): C 177.033 177.033 177.920 -0.887 RESID 74 (L): CA 58.208 58.208 57.433 0.775 RESID 74 (L): CB 42.252 42.252 42.176 0.076 RESID 74 (L): H 7.764 7.764 7.409 0.355 RESID 75 (L): N 120.986 120.986 120.979 0.007 RESID 75 (L): HA 3.882 3.882 3.881 0.001 RESID 75 (L): C 178.091 178.091 177.986 0.105 RESID 75 (L): CA 58.433 58.433 58.358 0.075 RESID 75 (L): CB 42.313 42.313 41.636 0.677 RESID 75 (L): H 8.725 8.725 8.246 0.479 RESID 76 (D): N 117.485 117.485 119.013 -1.528 RESID 76 (D): HA 4.473 4.473 4.336 0.137 RESID 76 (D): C 179.996 179.996 179.122 0.874 RESID 76 (D): CA 57.337 57.337 57.532 -0.195 RESID 76 (D): CB 39.834 39.834 40.547 -0.713 RESID 76 (D): H 8.664 8.664 7.873 0.791 RESID 77 (L): N 122.846 122.846 121.430 1.416 RESID 77 (L): HA 4.275 4.275 4.090 0.185 RESID 77 (L): C 179.837 179.837 178.698 1.139 RESID 77 (L): CA 58.235 58.235 57.936 0.299 RESID 77 (L): CB 42.736 42.736 41.559 1.177 RESID 77 (L): H 7.977 7.977 7.436 0.541 RESID 78 (I): N 119.793 119.793 120.267 -0.474 RESID 78 (I): HA 3.740 3.740 3.548 0.192 RESID 78 (I): C 177.681 177.681 177.897 -0.216 RESID 78 (I): CA 64.715 64.715 65.796 -1.081 RESID 78 (I): CB 37.440 37.440 37.652 -0.212 RESID 78 (I): H 8.303 8.303 7.981 0.322 RESID 79 (N): N 107.820 107.820 117.799 -9.979 RESID 79 (N): HA 4.900 4.900 4.443 0.457 RESID 79 (N): C 179.380 179.380 178.179 1.201 RESID 79 (N): CA 55.417 55.417 55.806 -0.389 RESID 79 (N): CB 37.201 37.201 37.858 -0.657 RESID 79 (N): H 8.873 8.873 8.171 0.702 RESID 80 (G): N 109.976 109.976 108.363 1.613 RESID 80 (G): C 175.704 175.704 175.277 0.427 RESID 80 (G): CA 47.052 47.052 46.519 0.533 RESID 80 (G): H 8.383 8.383 8.278 0.105 RESID 81 (A): N 124.020 124.020 125.102 -1.082 RESID 81 (A): HA 4.452 4.452 4.029 0.423 RESID 81 (A): C 180.467 180.467 179.544 0.923 RESID 81 (A): CA 54.255 54.255 54.448 -0.193 RESID 81 (A): CB 18.615 18.615 18.502 0.113 RESID 81 (A): H 7.620 7.620 7.673 -0.053 RESID 82 (L): N 119.821 119.821 118.853 0.968 RESID 82 (L): HA 4.223 4.223 3.909 0.314 RESID 82 (L): C 178.768 178.768 178.860 -0.092 RESID 82 (L): CA 56.948 56.948 57.908 -0.960 RESID 82 (L): CB 42.595 42.595 41.604 0.991 RESID 82 (L): H 8.273 8.273 8.438 -0.165 RESID 83 (A): N 121.346 121.346 118.775 2.571 RESID 83 (A): HA 4.283 4.283 4.194 0.089 RESID 83 (A): C 178.632 178.632 178.160 0.472 RESID 83 (A): CA 53.920 53.920 54.098 -0.178 RESID 83 (A): CB 18.994 18.994 18.222 0.772 RESID 83 (A): H 7.964 7.964 7.723 0.241 RESID 84 (E): N 117.086 117.086 119.155 -2.069 RESID 84 (E): HA 4.382 4.382 4.235 0.147 RESID 84 (E): C 176.261 176.261 177.478 -1.217 RESID 84 (E): CA 56.611 56.611 56.853 -0.242 RESID 84 (E): CB 29.936 29.936 30.243 -0.307 RESID 84 (E): H 7.761 7.761 7.819 -0.058 RESID 85 (A): N 124.161 124.161 121.501 2.660 RESID 85 (A): HA 4.489 4.489 4.289 0.200 RESID 85 (A): C 176.530 176.530 176.984 -0.454 RESID 85 (A): CA 52.626 52.626 52.373 0.253 RESID 85 (A): CB 19.492 19.492 19.771 -0.279 RESID 85 (A): H 7.840 7.840 7.531 0.309 N HA C CA CB H RESID 3 (T): -1.126 -0.036 -0.371 0.684 0.021 0.474 RESID 4 (L): 0.965 -0.091 0.540 1.324 -0.444 0.216 RESID 5 (L): 5.137 -0.173 1.171 1.853 0.159 0.867 RESID 6 (T): 5.360 0.138 0.307 0.297 2.014 1.098 RESID 7 (T): 1.192 -0.347 0.648 0.540 0.082 0.342 RESID 8 (D): -2.007 0.151 0.880 0.202 0.373 0.482 RESID 9 (D): -0.156 0.137 0.948 0.263 0.361 0.087 RESID 10 (L): 0.536 0.131 -0.581 -0.126 0.073 0.165 RESID 11 (R): 1.694 -0.141 -0.873 1.456 1.223 0.433 RESID 12 (R): -4.769 -0.011 -0.276 0.659 0.504 0.073 RESID 13 (A): -2.992 0.058 0.277 0.119 0.129 -0.045 RESID 14 (L): 0.124 0.155 1.320 -0.243 -0.227 0.563 RESID 15 (V): 1.674 0.101 0.316 0.226 0.107 1.046 RESID 16 (E): -0.225 0.108 0.893 0.044 0.321 -0.343 RESID 17 (S): 0.787 -0.011 -0.043 1.637 0.442 0.224 RESID 18 (A): -0.552 0.184 0.568 -0.302 0.537 0.283 RESID 19 (G): 0.530 ----- 0.484 0.926 ----- 0.399 RESID 20 (E): -2.709 -0.184 0.195 0.923 0.324 -0.127 RESID 21 (T): 0.279 0.125 -0.105 -0.103 0.277 0.746 RESID 22 (D): 3.813 0.190 -0.042 0.611 -0.125 0.089 RESID 23 (G): 0.786 ----- 1.652 1.165 ----- 0.540 RESID 24 (T): 1.384 -0.143 1.273 2.715 -0.238 0.025 RESID 25 (D): -0.753 -0.280 0.941 0.731 -1.642 0.090 RESID 26 (L): 0.651 -0.246 -1.693 -0.506 -2.000 -0.125 RESID 27 (S): 2.723 0.315 -0.764 -0.446 1.599 -0.207 RESID 28 (G): 4.220 ----- 0.900 -0.382 ----- 0.254 RESID 29 (D): -2.424 0.177 0.997 -1.197 -0.186 0.676 RESID 30 (F): 3.198 0.052 0.671 -0.765 0.977 0.215 RESID 31 (L): -4.225 -0.222 -1.107 -0.122 0.859 0.806 RESID 32 (D): -3.766 0.461 0.183 -0.414 1.575 -0.174 RESID 33 (L): 3.697 -0.223 -0.391 1.163 -2.499 -0.159 RESID 34 (R): -0.996 0.287 2.195 0.354 -1.888 0.157 RESID 35 (F): 1.540 0.133 0.981 0.061 -0.691 -0.201 RESID 36 (E): -1.570 0.205 0.449 -0.710 0.725 0.927 RESID 37 (D): 0.223 0.320 0.224 0.115 0.363 -0.394 RESID 38 (I): 0.655 -0.015 -0.347 1.213 0.882 0.105 RESID 39 (G): -1.934 ----- 2.006 0.868 ----- 0.126 RESID 40 (Y): 0.875 -0.118 -0.394 0.911 1.047 -0.435 RESID 41 (D): -1.054 -0.169 -1.362 -1.403 -1.533 -0.360 RESID 42 (S): -1.679 0.026 -0.676 -1.093 3.080 ----- RESID 43 (L): 0.366 0.256 0.858 0.551 -0.520 -0.293 RESID 44 (A): 2.841 0.130 2.023 0.810 0.288 0.528 RESID 45 (L): -0.577 -0.262 -0.249 0.332 -1.014 0.381 RESID 46 (M): 2.741 0.163 1.199 -0.332 -0.019 -0.411 RESID 47 (E): 0.719 0.166 -0.042 -0.253 -0.050 0.659 RESID 48 (T): 2.666 -0.137 -0.212 1.664 -0.405 0.568 RESID 49 (A): 0.531 -0.069 -0.649 1.036 -0.507 0.951 RESID 50 (A): -0.675 0.223 1.628 0.771 -0.187 0.134 RESID 51 (R): 2.277 0.104 0.668 1.066 0.856 0.350 RESID 52 (L): -0.096 -0.017 0.313 0.613 0.686 0.691 RESID 53 (E): -0.973 0.102 -0.203 0.319 -0.312 0.414 RESID 54 (S): -0.760 0.114 1.439 0.269 0.024 -0.421 RESID 55 (R): 0.202 -0.087 -0.177 0.676 0.021 0.542 RESID 56 (Y): -3.269 0.155 -0.169 -0.229 0.057 -0.202 RESID 57 (G): 0.835 ----- 0.500 2.212 ----- -0.269 RESID 58 (V): -4.714 -0.126 -1.029 -0.807 1.250 -0.224 RESID 59 (S): 0.495 0.068 0.277 -0.981 0.090 0.265 RESID 60 (I): -2.160 0.270 ----- -1.081 1.687 -0.875 RESID 61 (P): ----- -0.079 -0.307 1.103 0.197 ----- RESID 62 (D): 0.942 0.197 -0.637 -0.811 0.097 0.007 RESID 63 (D): -1.837 0.102 -1.019 -1.976 -0.729 -0.256 RESID 64 (V): -0.879 -0.074 0.151 0.500 1.022 -0.165 RESID 65 (A): -0.296 -0.175 -0.225 -0.027 0.070 0.716 RESID 66 (G): -1.933 ----- -0.463 0.872 ----- 0.468 RESID 67 (R): -1.944 0.002 0.936 1.386 0.686 -0.279 RESID 68 (V): -1.209 0.052 -0.283 0.457 1.367 0.097 RESID 69 (D): -6.752 0.332 0.265 -1.901 1.543 0.293 RESID 70 (T): -0.627 0.121 ----- -0.685 0.885 -0.771 RESID 71 (P): ----- -0.065 -0.585 0.562 1.129 ----- RESID 72 (R): -1.026 -0.213 -0.261 0.283 0.561 1.372 RESID 73 (E): -2.043 0.115 0.995 0.087 0.295 0.159 RESID 74 (L): -0.849 0.151 -0.887 0.775 0.076 0.355 RESID 75 (L): 0.007 0.001 0.105 0.075 0.677 0.479 RESID 76 (D): -1.528 0.137 0.874 -0.195 -0.713 0.791 RESID 77 (L): 1.416 0.185 1.139 0.299 1.177 0.541 RESID 78 (I): -0.474 0.192 -0.216 -1.081 -0.212 0.322 RESID 79 (N): -9.979 0.457 1.201 -0.389 -0.657 0.702 RESID 80 (G): 1.613 ----- 0.427 0.533 ----- 0.105 RESID 81 (A): -1.082 0.423 0.923 -0.193 0.113 -0.053 RESID 82 (L): 0.968 0.314 -0.092 -0.960 0.991 -0.165 RESID 83 (A): 2.571 0.089 0.472 -0.178 0.772 0.241 RESID 84 (E): -2.069 0.147 -1.217 -0.242 -0.307 -0.058 RESID 85 (A): 2.660 0.200 -0.454 0.253 -0.279 0.309 DATA CS_STAT_INFO N RMS: 2.463 ppm Count: 81 Average Difference: 0.183 +/- 2.472 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 91 Average Difference: -0.081 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 82 Average Difference: -0.190 +/- 0.913 ppm DATA CS_STAT_INFO CA RMS: 0.901 ppm Count: 84 Average Difference: -0.204 +/- 0.882 ppm DATA CS_STAT_INFO CB RMS: 0.934 ppm Count: 77 Average Difference: -0.237 +/- 0.910 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 80 Average Difference: -0.212 +/- 0.433 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.280 4.280 4.840 -0.560 RESID 2 (A): C 173.689 173.689 176.939 -3.250 RESID 2 (A): CA 52.026 52.026 52.029 -0.003 RESID 2 (A): CB 20.087 20.087 20.553 -0.466 RESID 3 (T): N 117.470 117.470 117.792 -0.322 RESID 3 (T): HA 4.386 4.386 4.476 -0.090 RESID 3 (T): C 172.917 172.917 173.651 -0.734 RESID 3 (T): CA 62.723 62.723 62.236 0.487 RESID 3 (T): CB 69.857 69.857 69.051 0.806 RESID 3 (T): H 8.666 8.666 8.391 0.275 RESID 4 (L): N 124.455 124.455 126.091 -1.636 RESID 4 (L): HA 4.360 4.360 4.545 -0.185 RESID 4 (L): C 177.201 177.201 176.541 0.660 RESID 4 (L): CA 54.852 54.852 53.573 1.279 RESID 4 (L): CB 42.706 42.706 42.320 0.386 RESID 4 (L): H 8.154 8.154 8.497 -0.343 RESID 5 (L): N 124.433 124.433 123.301 1.132 RESID 5 (L): HA 4.544 4.544 4.463 0.081 RESID 5 (L): C 177.915 177.915 176.449 1.466 RESID 5 (L): CA 55.376 55.376 55.267 0.109 RESID 5 (L): CB 42.862 42.862 42.371 0.491 RESID 5 (L): H 9.421 9.421 8.171 1.250 RESID 6 (T): N 114.654 114.654 110.409 4.245 RESID 6 (T): HA 4.795 4.795 4.510 0.285 RESID 6 (T): C 175.951 175.951 175.687 0.264 RESID 6 (T): CA 60.542 60.542 60.511 0.031 RESID 6 (T): CB 72.503 72.503 70.241 2.262 RESID 6 (T): H 9.044 9.044 8.025 1.019 RESID 7 (T): N 115.400 115.400 114.197 1.203 RESID 7 (T): HA 3.865 3.865 4.130 -0.265 RESID 7 (T): C 176.562 176.562 176.033 0.529 RESID 7 (T): CA 67.278 67.278 66.535 0.743 RESID 7 (T): CB 68.436 68.436 68.243 0.193 RESID 7 (T): H 8.840 8.840 8.534 0.306 RESID 8 (D): N 119.982 119.982 121.458 -1.476 RESID 8 (D): HA 4.618 4.618 4.496 0.122 RESID 8 (D): C 178.508 178.508 177.878 0.630 RESID 8 (D): CA 57.797 57.797 58.298 -0.501 RESID 8 (D): CB 41.334 41.334 40.508 0.826 RESID 8 (D): H 8.239 8.239 7.824 0.415 RESID 9 (D): N 120.252 120.252 120.258 -0.006 RESID 9 (D): HA 4.543 4.543 4.533 0.010 RESID 9 (D): C 179.377 179.377 178.108 1.269 RESID 9 (D): CA 57.690 57.690 56.910 0.780 RESID 9 (D): CB 41.697 41.697 41.281 0.416 RESID 9 (D): H 7.891 7.891 7.530 0.361 RESID 10 (L): N 121.161 121.161 121.372 -0.211 RESID 10 (L): HA 4.205 4.205 4.043 0.162 RESID 10 (L): C 177.462 177.462 178.189 -0.727 RESID 10 (L): CA 57.960 57.960 58.156 -0.196 RESID 10 (L): CB 42.043 42.043 41.938 0.105 RESID 10 (L): H 8.047 8.047 7.630 0.417 RESID 11 (R): N 119.706 119.706 118.858 0.848 RESID 11 (R): HA 3.551 3.551 3.598 -0.047 RESID 11 (R): C 177.728 177.728 178.563 -0.835 RESID 11 (R): CA 60.583 60.583 59.740 0.843 RESID 11 (R): CB 30.595 30.595 30.065 0.530 RESID 11 (R): H 8.827 8.827 8.437 0.390 RESID 12 (R): N 115.595 115.595 118.466 -2.871 RESID 12 (R): HA 4.028 4.028 4.064 -0.036 RESID 12 (R): C 178.374 178.374 178.509 -0.135 RESID 12 (R): CA 59.735 59.735 59.031 0.704 RESID 12 (R): CB 30.436 30.436 30.184 0.252 RESID 12 (R): H 8.017 8.017 7.558 0.459 RESID 13 (A): N 119.879 119.879 122.041 -2.162 RESID 13 (A): HA 4.376 4.376 4.161 0.215 RESID 13 (A): C 180.021 180.021 179.747 0.274 RESID 13 (A): CA 55.034 55.034 54.780 0.254 RESID 13 (A): CB 18.637 18.637 18.430 0.207 RESID 13 (A): H 7.718 7.718 8.185 -0.467 RESID 14 (L): N 119.118 119.118 118.141 0.977 RESID 14 (L): HA 4.370 4.370 4.046 0.324 RESID 14 (L): C 180.305 180.305 178.637 1.668 RESID 14 (L): CA 57.631 57.631 57.460 0.171 RESID 14 (L): CB 41.789 41.789 41.989 -0.200 RESID 14 (L): H 8.381 8.381 7.981 0.400 RESID 15 (V): N 120.187 120.187 118.746 1.441 RESID 15 (V): HA 3.923 3.923 3.832 0.091 RESID 15 (V): C 178.980 178.980 177.448 1.532 RESID 15 (V): CA 65.976 65.976 65.472 0.505 RESID 15 (V): CB 32.062 32.062 31.481 0.581 RESID 15 (V): H 8.465 8.465 7.385 1.080 RESID 16 (E): N 119.725 119.725 118.034 1.691 RESID 16 (E): HA 4.206 4.206 4.062 0.144 RESID 16 (E): C 178.468 178.468 178.212 0.256 RESID 16 (E): CA 58.858 58.858 58.676 0.182 RESID 16 (E): CB 29.824 29.824 29.152 0.672 RESID 16 (E): H 8.244 8.244 7.587 0.657 RESID 17 (S): N 113.737 113.737 115.415 -1.678 RESID 17 (S): HA 4.559 4.559 4.388 0.171 RESID 17 (S): C 174.220 174.220 175.484 -1.264 RESID 17 (S): CA 59.836 59.836 60.398 -0.562 RESID 17 (S): CB 64.116 64.116 63.615 0.501 RESID 17 (S): H 7.801 7.801 7.766 0.035 RESID 18 (A): N 123.111 123.111 121.484 1.627 RESID 18 (A): HA 4.358 4.358 4.426 -0.068 RESID 18 (A): C 178.204 178.204 177.790 0.414 RESID 18 (A): CA 52.997 52.997 51.719 1.278 RESID 18 (A): CB 19.943 19.943 18.958 0.985 RESID 18 (A): H 7.840 7.840 8.069 -0.229 RESID 19 (G): N 107.422 107.422 107.831 -0.409 RESID 19 (G): C 174.345 174.345 174.707 -0.362 RESID 19 (G): CA 45.614 45.614 44.855 0.759 RESID 19 (G): H 8.241 8.241 8.022 0.219 RESID 20 (E): N 120.167 120.167 120.994 -0.827 RESID 20 (E): HA 4.476 4.476 4.295 0.181 RESID 20 (E): C 176.751 176.751 177.511 -0.760 RESID 20 (E): CA 56.694 56.694 58.100 -1.406 RESID 20 (E): CB 29.981 29.981 30.203 -0.222 RESID 20 (E): H 8.465 8.465 8.123 0.342 RESID 21 (T): N 113.985 113.985 111.474 2.511 RESID 21 (T): HA 4.506 4.506 4.506 0.000 RESID 21 (T): C 174.502 174.502 173.635 0.867 RESID 21 (T): CA 61.751 61.751 62.463 -0.712 RESID 21 (T): CB 70.068 70.068 68.339 1.729 RESID 21 (T): H 8.249 8.249 8.191 0.058 RESID 22 (D): N 122.104 122.104 119.575 2.529 RESID 22 (D): HA 4.724 4.724 4.791 -0.067 RESID 22 (D): C 176.791 176.791 176.960 -0.169 RESID 22 (D): CA 54.670 54.670 54.355 0.315 RESID 22 (D): CB 40.849 40.849 42.069 -1.220 RESID 22 (D): H 8.485 8.485 8.347 0.138 RESID 23 (G): N 109.344 109.344 111.435 -2.091 RESID 23 (G): C 174.744 174.744 173.214 1.530 RESID 23 (G): CA 45.807 45.807 44.676 1.131 RESID 23 (G): H 8.489 8.489 8.244 0.245 RESID 24 (T): N 115.594 115.594 114.856 0.738 RESID 24 (T): HA 4.332 4.332 4.564 -0.232 RESID 24 (T): C 174.200 174.200 172.138 2.062 RESID 24 (T): CA 62.961 62.961 61.627 1.335 RESID 24 (T): CB 69.827 69.827 70.678 -0.851 RESID 24 (T): H 8.106 8.106 8.184 -0.078 RESID 25 (D): N 123.567 123.567 120.409 3.158 RESID 25 (D): HA 4.713 4.713 4.829 -0.116 RESID 25 (D): C 176.115 176.115 174.640 1.475 RESID 25 (D): CA 54.341 54.341 53.759 0.582 RESID 25 (D): CB 40.939 40.939 42.176 -1.237 RESID 25 (D): H 8.590 8.590 8.415 0.175 RESID 26 (L): N 123.589 123.589 121.611 1.978 RESID 26 (L): HA 4.361 4.361 4.589 -0.228 RESID 26 (L): C 176.463 176.463 177.491 -1.028 RESID 26 (L): CA 54.279 54.279 54.774 -0.495 RESID 26 (L): CB 41.150 41.150 42.237 -1.087 RESID 26 (L): H 8.448 8.448 8.508 -0.060 RESID 27 (S): N 115.188 115.188 113.827 1.361 RESID 27 (S): HA 4.320 4.320 4.064 0.256 RESID 27 (S): C 175.108 175.108 174.422 0.686 RESID 27 (S): CA 59.694 59.694 60.843 -1.149 RESID 27 (S): CB 64.214 64.214 62.319 1.895 RESID 27 (S): H 8.248 8.248 8.084 0.164 RESID 28 (G): N 111.343 111.343 107.784 3.559 RESID 28 (G): C 174.255 174.255 172.647 1.608 RESID 28 (G): CA 45.416 45.416 45.013 0.404 RESID 28 (G): H 8.568 8.568 7.854 0.714 RESID 29 (D): N 122.959 122.959 118.874 4.085 RESID 29 (D): HA 4.845 4.845 4.104 0.741 RESID 29 (D): C 176.437 176.437 176.244 0.193 RESID 29 (D): CA 54.266 54.266 54.973 -0.707 RESID 29 (D): CB 39.632 39.632 40.144 -0.512 RESID 29 (D): H 8.663 8.663 8.789 -0.126 RESID 30 (F): N 121.956 121.956 114.318 7.638 RESID 30 (F): HA 4.723 4.723 4.481 0.242 RESID 30 (F): C 175.418 175.418 176.073 -0.655 RESID 30 (F): CA 57.743 57.743 57.629 0.114 RESID 30 (F): CB 40.403 40.403 38.836 1.567 RESID 30 (F): H 8.048 8.048 8.106 -0.058 RESID 31 (L): N 118.664 118.664 120.289 -1.625 RESID 31 (L): HA 3.323 3.323 3.848 -0.525 RESID 31 (L): C 176.455 176.455 177.434 -0.979 RESID 31 (L): CA 57.861 57.861 56.578 1.283 RESID 31 (L): CB 42.167 42.167 41.211 0.956 RESID 31 (L): H 7.525 7.525 7.325 0.200 RESID 32 (D): N 111.809 111.809 116.407 -4.598 RESID 32 (D): HA 5.049 5.049 4.613 0.436 RESID 32 (D): C 175.876 175.876 175.416 0.460 RESID 32 (D): CA 53.700 53.700 54.515 -0.815 RESID 32 (D): CB 41.780 41.780 41.187 0.593 RESID 32 (D): H 8.025 8.025 7.735 0.290 RESID 33 (L): N 122.121 122.121 120.922 1.199 RESID 33 (L): HA 4.333 4.333 4.353 -0.020 RESID 33 (L): C 174.910 174.910 176.157 -1.247 RESID 33 (L): CA 54.333 54.333 54.407 -0.075 RESID 33 (L): CB 42.451 42.451 43.093 -0.642 RESID 33 (L): H 7.213 7.213 7.076 0.137 RESID 34 (R): N 116.262 116.262 120.400 -4.138 RESID 34 (R): HA 4.731 4.731 4.486 0.245 RESID 34 (R): C 180.010 180.010 177.748 2.262 RESID 34 (R): CA 55.394 55.394 55.810 -0.416 RESID 34 (R): CB 30.203 30.203 31.090 -0.887 RESID 34 (R): H 8.434 8.434 8.430 0.004 RESID 35 (F): N 122.494 122.494 122.465 0.029 RESID 35 (F): HA 4.368 4.368 4.197 0.171 RESID 35 (F): C 178.684 178.684 177.898 0.786 RESID 35 (F): CA 62.854 62.854 63.052 -0.198 RESID 35 (F): CB 38.035 38.035 38.600 -0.565 RESID 35 (F): H 8.372 8.372 8.010 0.362 RESID 36 (E): N 116.928 116.928 120.793 -3.865 RESID 36 (E): HA 4.359 4.359 3.964 0.395 RESID 36 (E): C 178.439 178.439 178.835 -0.396 RESID 36 (E): CA 59.213 59.213 60.122 -0.909 RESID 36 (E): CB 29.371 29.371 29.065 0.306 RESID 36 (E): H 9.628 9.628 8.846 0.782 RESID 37 (D): N 118.437 118.437 119.062 -0.625 RESID 37 (D): HA 4.803 4.803 4.484 0.319 RESID 37 (D): C 177.830 177.830 177.762 0.068 RESID 37 (D): CA 56.451 56.451 56.786 -0.335 RESID 37 (D): CB 41.326 41.326 40.942 0.384 RESID 37 (D): H 7.590 7.590 8.272 -0.682 RESID 38 (I): N 113.604 113.604 113.021 0.583 RESID 38 (I): HA 4.576 4.576 4.495 0.081 RESID 38 (I): C 176.099 176.099 175.760 0.339 RESID 38 (I): CA 62.157 62.157 60.465 1.692 RESID 38 (I): CB 38.774 38.774 37.271 1.503 RESID 38 (I): H 7.705 7.705 7.411 0.294 RESID 39 (G): N 106.766 106.766 108.701 -1.935 RESID 39 (G): C 176.099 176.099 173.867 2.232 RESID 39 (G): CA 46.338 46.338 45.354 0.984 RESID 39 (G): H 7.736 7.736 7.784 -0.048 RESID 40 (Y): N 121.301 121.301 119.753 1.548 RESID 40 (Y): HA 4.587 4.587 4.640 -0.053 RESID 40 (Y): C 174.516 174.516 174.867 -0.351 RESID 40 (Y): CA 58.402 58.402 57.339 1.063 RESID 40 (Y): CB 40.246 40.246 39.250 0.996 RESID 40 (Y): H 7.985 7.985 8.185 -0.200 RESID 41 (D): N 123.242 123.242 124.970 -1.728 RESID 41 (D): HA 4.748 4.748 4.581 0.167 RESID 41 (D): C 175.766 175.766 176.286 -0.520 RESID 41 (D): CA 52.574 52.574 56.005 -3.431 RESID 41 (D): CB 41.752 41.752 41.611 0.141 RESID 41 (D): H 8.032 8.032 8.681 -0.649 RESID 42 (S): N 114.147 114.147 112.071 2.076 RESID 42 (S): HA 4.203 4.203 4.471 -0.268 RESID 42 (S): C 175.951 175.951 175.607 0.344 RESID 42 (S): CA 60.495 60.495 59.044 1.451 RESID 42 (S): CB 65.773 65.773 63.310 2.463 RESID 43 (L): N 124.030 124.030 123.764 0.266 RESID 43 (L): HA 4.253 4.253 4.162 0.091 RESID 43 (L): C 178.993 178.993 178.254 0.739 RESID 43 (L): CA 58.450 58.450 57.453 0.997 RESID 43 (L): CB 41.124 41.124 41.090 0.034 RESID 43 (L): H 7.823 7.823 8.211 -0.388 RESID 44 (A): N 123.003 123.003 118.275 4.728 RESID 44 (A): HA 4.292 4.292 4.294 -0.002 RESID 44 (A): C 181.850 181.850 180.056 1.794 RESID 44 (A): CA 55.114 55.114 54.398 0.716 RESID 44 (A): CB 18.739 18.739 18.244 0.495 RESID 44 (A): H 8.122 8.122 8.510 -0.388 RESID 45 (L): N 120.894 120.894 121.025 -0.131 RESID 45 (L): HA 3.889 3.889 4.083 -0.194 RESID 45 (L): C 178.320 178.320 178.519 -0.199 RESID 45 (L): CA 58.231 58.231 56.999 1.232 RESID 45 (L): CB 41.328 41.328 42.285 -0.957 RESID 45 (L): H 8.399 8.399 7.581 0.818 RESID 46 (M): N 119.837 119.837 118.116 1.721 RESID 46 (M): HA 4.195 4.195 3.941 0.254 RESID 46 (M): C 179.596 179.596 178.305 1.291 RESID 46 (M): CA 58.925 58.925 59.486 -0.561 RESID 46 (M): CB 32.262 32.262 32.248 0.014 RESID 46 (M): H 8.240 8.240 8.658 -0.418 RESID 47 (E): N 120.516 120.516 118.264 2.252 RESID 47 (E): HA 4.196 4.196 4.068 0.128 RESID 47 (E): C 179.213 179.213 179.162 0.051 RESID 47 (E): CA 59.435 59.435 59.565 -0.129 RESID 47 (E): CB 29.094 29.094 29.030 0.064 RESID 47 (E): H 8.460 8.460 8.021 0.439 RESID 48 (T): N 118.558 118.558 116.440 2.118 RESID 48 (T): HA 3.939 3.939 4.073 -0.134 RESID 48 (T): C 176.261 176.261 176.027 0.234 RESID 48 (T): CA 67.890 67.890 66.049 1.841 RESID 48 (T): CB 68.201 68.201 68.579 -0.378 RESID 48 (T): H 8.292 8.292 7.557 0.735 RESID 49 (A): N 123.758 123.758 123.378 0.380 RESID 49 (A): HA 3.923 3.923 4.041 -0.118 RESID 49 (A): C 178.716 178.716 179.306 -0.590 RESID 49 (A): CA 56.172 56.172 55.041 1.131 RESID 49 (A): CB 17.592 17.592 18.102 -0.510 RESID 49 (A): H 8.701 8.701 7.614 1.087 RESID 50 (A): N 119.554 119.554 120.348 -0.794 RESID 50 (A): HA 4.260 4.260 4.428 -0.168 RESID 50 (A): C 181.260 181.260 179.382 1.878 RESID 50 (A): CA 55.470 55.470 54.307 1.163 RESID 50 (A): CB 18.200 18.200 18.491 -0.291 RESID 50 (A): H 8.186 8.186 8.515 -0.329 RESID 51 (R): N 119.700 119.700 118.977 0.723 RESID 51 (R): HA 4.238 4.238 4.199 0.039 RESID 51 (R): C 179.596 179.596 178.450 1.146 RESID 51 (R): CA 59.234 59.234 58.234 1.000 RESID 51 (R): CB 30.561 30.561 29.944 0.617 RESID 51 (R): H 8.148 8.148 7.681 0.467 RESID 52 (L): N 120.257 120.257 119.820 0.437 RESID 52 (L): HA 4.313 4.313 4.313 0.000 RESID 52 (L): C 179.220 179.220 178.654 0.566 RESID 52 (L): CA 58.230 58.230 57.583 0.647 RESID 52 (L): CB 42.589 42.589 41.941 0.648 RESID 52 (L): H 8.461 8.461 7.769 0.692 RESID 53 (E): N 119.122 119.122 119.856 -0.734 RESID 53 (E): HA 4.114 4.114 3.986 0.128 RESID 53 (E): C 179.290 179.290 179.768 -0.478 RESID 53 (E): CA 60.110 60.110 59.941 0.169 RESID 53 (E): CB 29.130 29.130 29.468 -0.338 RESID 53 (E): H 8.879 8.879 8.488 0.391 RESID 54 (S): N 112.922 112.922 113.663 -0.741 RESID 54 (S): HA 4.382 4.382 4.289 0.093 RESID 54 (S): C 176.971 176.971 175.589 1.382 RESID 54 (S): CA 61.234 61.234 61.473 -0.239 RESID 54 (S): CB 63.087 63.087 63.294 -0.207 RESID 54 (S): H 8.072 8.072 8.217 -0.145 RESID 55 (R): N 120.579 120.579 121.442 -0.863 RESID 55 (R): HA 4.093 4.093 4.173 -0.080 RESID 55 (R): C 177.858 177.858 177.781 0.077 RESID 55 (R): CA 58.856 58.856 57.773 1.083 RESID 55 (R): CB 30.834 30.834 30.678 0.156 RESID 55 (R): H 8.170 8.170 7.471 0.699 RESID 56 (Y): N 113.335 113.335 116.427 -3.092 RESID 56 (Y): HA 4.696 4.696 4.501 0.195 RESID 56 (Y): C 175.981 175.981 175.978 0.003 RESID 56 (Y): CA 58.944 58.944 59.027 -0.083 RESID 56 (Y): CB 39.341 39.341 39.034 0.307 RESID 56 (Y): H 8.063 8.063 8.364 -0.301 RESID 57 (G): N 109.507 109.507 109.153 0.354 RESID 57 (G): C 174.616 174.616 173.821 0.795 RESID 57 (G): CA 47.315 47.315 45.182 2.133 RESID 57 (G): H 7.946 7.946 7.963 -0.017 RESID 58 (V): N 112.695 112.695 116.782 -4.087 RESID 58 (V): HA 4.648 4.648 4.584 0.064 RESID 58 (V): C 174.098 174.098 173.650 0.448 RESID 58 (V): CA 59.427 59.427 59.083 0.344 RESID 58 (V): CB 34.672 34.672 34.602 0.070 RESID 58 (V): H 7.500 7.500 7.608 -0.108 RESID 59 (S): N 117.143 117.143 114.956 2.187 RESID 59 (S): HA 4.812 4.812 4.924 -0.112 RESID 59 (S): C 173.610 173.610 173.718 -0.108 RESID 59 (S): CA 56.928 56.928 57.125 -0.197 RESID 59 (S): CB 64.255 64.255 64.624 -0.369 RESID 59 (S): H 8.480 8.480 8.165 0.315 RESID 60 (I): N 125.672 125.672 128.004 -2.332 RESID 60 (I): HA 4.594 4.594 4.398 0.196 RESID 60 (I): CA 57.845 57.845 57.729 0.116 RESID 60 (I): CB 39.892 39.892 37.611 2.281 RESID 60 (I): H 8.243 8.243 9.129 -0.886 RESID 61 (P): HA 4.542 4.542 4.623 -0.081 RESID 61 (P): C 177.212 177.212 177.527 -0.315 RESID 61 (P): CA 63.301 63.301 62.476 0.825 RESID 61 (P): CB 32.700 32.700 32.450 0.250 RESID 62 (D): N 122.080 122.080 124.671 -2.591 RESID 62 (D): HA 4.447 4.447 4.160 0.287 RESID 62 (D): C 177.266 177.266 178.182 -0.916 RESID 62 (D): CA 56.794 56.794 58.248 -1.454 RESID 62 (D): CB 40.598 40.598 40.358 0.240 RESID 62 (D): H 8.739 8.739 8.841 -0.102 RESID 63 (D): N 116.637 116.637 118.235 -1.598 RESID 63 (D): HA 4.536 4.536 4.374 0.162 RESID 63 (D): C 177.138 177.138 178.429 -1.291 RESID 63 (D): CA 54.719 54.719 57.446 -2.727 RESID 63 (D): CB 39.679 39.679 40.378 -0.699 RESID 63 (D): H 8.542 8.542 8.575 -0.033 RESID 64 (V): N 118.521 118.521 119.604 -1.083 RESID 64 (V): HA 3.885 3.885 3.792 0.093 RESID 64 (V): C 177.138 177.138 177.602 -0.464 RESID 64 (V): CA 64.438 64.438 65.100 -0.662 RESID 64 (V): CB 32.334 32.334 31.873 0.461 RESID 64 (V): H 7.442 7.442 7.457 -0.015 RESID 65 (A): N 122.937 122.937 122.524 0.413 RESID 65 (A): HA 4.019 4.019 4.152 -0.133 RESID 65 (A): C 178.120 178.120 179.685 -1.565 RESID 65 (A): CA 54.601 54.601 54.786 -0.185 RESID 65 (A): CB 18.562 18.562 18.527 0.035 RESID 65 (A): H 8.178 8.178 8.211 -0.033 RESID 66 (G): N 102.206 102.206 104.427 -2.221 RESID 66 (G): C 174.236 174.236 174.604 -0.368 RESID 66 (G): CA 45.774 45.774 44.711 1.063 RESID 66 (G): H 8.044 8.044 7.729 0.315 RESID 67 (R): N 117.369 117.369 119.645 -2.276 RESID 67 (R): HA 4.598 4.598 4.554 0.044 RESID 67 (R): C 176.280 176.280 175.796 0.484 RESID 67 (R): CA 55.833 55.833 55.305 0.528 RESID 67 (R): CB 31.786 31.786 31.568 0.218 RESID 67 (R): H 7.648 7.648 7.854 -0.206 RESID 68 (V): N 116.597 116.597 118.094 -1.497 RESID 68 (V): HA 4.430 4.430 4.499 -0.069 RESID 68 (V): C 175.025 175.025 175.333 -0.308 RESID 68 (V): CA 61.764 61.764 61.096 0.667 RESID 68 (V): CB 33.350 33.350 32.938 0.412 RESID 68 (V): H 7.545 7.545 7.468 0.077 RESID 69 (D): N 120.888 120.888 123.809 -2.921 RESID 69 (D): HA 5.290 5.290 5.066 0.224 RESID 69 (D): C 176.162 176.162 176.199 -0.037 RESID 69 (D): CA 55.378 55.378 54.708 0.670 RESID 69 (D): CB 43.861 43.861 42.919 0.942 RESID 69 (D): H 9.059 9.059 9.169 -0.110 RESID 70 (T): N 108.220 108.220 112.408 -4.188 RESID 70 (T): HA 4.946 4.946 4.769 0.177 RESID 70 (T): CA 57.688 57.688 58.688 -1.000 RESID 70 (T): CB 71.200 71.200 71.073 0.127 RESID 70 (T): H 7.454 7.454 8.297 -0.843 RESID 71 (P): HA 4.223 4.223 4.451 -0.228 RESID 71 (P): C 177.322 177.322 177.892 -0.570 RESID 71 (P): CA 65.754 65.754 64.837 0.917 RESID 71 (P): CB 32.774 32.774 31.689 1.085 RESID 72 (R): N 117.563 117.563 118.755 -1.192 RESID 72 (R): HA 3.609 3.609 3.884 -0.275 RESID 72 (R): C 177.718 177.718 177.985 -0.267 RESID 72 (R): CA 60.156 60.156 59.860 0.296 RESID 72 (R): CB 30.532 30.532 30.054 0.478 RESID 72 (R): H 9.024 9.024 7.812 1.212 RESID 73 (E): N 116.378 116.378 118.754 -2.376 RESID 73 (E): HA 4.237 4.237 4.085 0.152 RESID 73 (E): C 179.996 179.996 178.967 1.029 RESID 73 (E): CA 58.893 58.893 58.909 -0.016 RESID 73 (E): CB 29.721 29.721 29.395 0.326 RESID 73 (E): H 7.831 7.831 7.663 0.168 RESID 74 (L): N 120.607 120.607 120.947 -0.340 RESID 74 (L): HA 4.272 4.272 4.142 0.130 RESID 74 (L): C 177.033 177.033 178.376 -1.343 RESID 74 (L): CA 58.208 58.208 57.428 0.779 RESID 74 (L): CB 42.252 42.252 42.273 -0.021 RESID 74 (L): H 7.764 7.764 7.377 0.387 RESID 75 (L): N 120.986 120.986 120.971 0.015 RESID 75 (L): HA 3.882 3.882 3.871 0.011 RESID 75 (L): C 178.091 178.091 177.901 0.190 RESID 75 (L): CA 58.433 58.433 58.445 -0.012 RESID 75 (L): CB 42.313 42.313 41.570 0.743 RESID 75 (L): H 8.725 8.725 8.074 0.651 RESID 76 (D): N 117.485 117.485 119.267 -1.782 RESID 76 (D): HA 4.473 4.473 4.278 0.195 RESID 76 (D): C 179.996 179.996 178.954 1.042 RESID 76 (D): CA 57.337 57.337 58.073 -0.736 RESID 76 (D): CB 39.834 39.834 40.620 -0.786 RESID 76 (D): H 8.664 8.664 7.703 0.961 RESID 77 (L): N 122.846 122.846 121.124 1.722 RESID 77 (L): HA 4.275 4.275 4.018 0.257 RESID 77 (L): C 179.837 179.837 178.823 1.014 RESID 77 (L): CA 58.235 58.235 57.859 0.376 RESID 77 (L): CB 42.736 42.736 42.161 0.575 RESID 77 (L): H 7.977 7.977 7.352 0.625 RESID 78 (I): N 119.793 119.793 119.062 0.731 RESID 78 (I): HA 3.740 3.740 3.593 0.147 RESID 78 (I): C 177.681 177.681 178.164 -0.483 RESID 78 (I): CA 64.715 64.715 64.064 0.651 RESID 78 (I): CB 37.440 37.440 36.652 0.788 RESID 78 (I): H 8.303 8.303 7.998 0.305 RESID 79 (N): N 107.820 107.820 118.664 -10.844 RESID 79 (N): HA 4.900 4.900 4.231 0.669 RESID 79 (N): C 179.380 179.380 178.024 1.356 RESID 79 (N): CA 55.417 55.417 56.289 -0.872 RESID 79 (N): CB 37.201 37.201 38.269 -1.068 RESID 79 (N): H 8.873 8.873 8.707 0.166 RESID 80 (G): N 109.976 109.976 106.912 3.064 RESID 80 (G): C 175.704 175.704 175.349 0.355 RESID 80 (G): CA 47.052 47.052 46.447 0.605 RESID 80 (G): H 8.383 8.383 8.282 0.101 RESID 81 (A): N 124.020 124.020 124.768 -0.748 RESID 81 (A): HA 4.452 4.452 4.125 0.327 RESID 81 (A): C 180.467 180.467 179.653 0.814 RESID 81 (A): CA 54.255 54.255 54.482 -0.227 RESID 81 (A): CB 18.615 18.615 18.187 0.428 RESID 81 (A): H 7.620 7.620 7.661 -0.041 RESID 82 (L): N 119.821 119.821 118.024 1.797 RESID 82 (L): HA 4.223 4.223 3.932 0.291 RESID 82 (L): C 178.768 178.768 178.759 0.009 RESID 82 (L): CA 56.948 56.948 57.689 -0.741 RESID 82 (L): CB 42.595 42.595 41.438 1.157 RESID 82 (L): H 8.273 8.273 8.039 0.234 RESID 83 (A): N 121.346 121.346 120.920 0.426 RESID 83 (A): HA 4.283 4.283 4.137 0.146 RESID 83 (A): C 178.632 178.632 179.266 -0.634 RESID 83 (A): CA 53.920 53.920 54.682 -0.762 RESID 83 (A): CB 18.994 18.994 18.344 0.650 RESID 83 (A): H 7.964 7.964 7.605 0.359 RESID 84 (E): N 117.086 117.086 118.231 -1.145 RESID 84 (E): HA 4.382 4.382 4.281 0.101 RESID 84 (E): C 176.261 176.261 177.883 -1.622 RESID 84 (E): CA 56.611 56.611 57.055 -0.444 RESID 84 (E): CB 29.936 29.936 29.699 0.237 RESID 84 (E): H 7.761 7.761 7.883 -0.122 RESID 85 (A): N 124.161 124.161 121.146 3.015 RESID 85 (A): HA 4.489 4.489 4.274 0.215 RESID 85 (A): C 176.530 176.530 177.216 -0.686 RESID 85 (A): CA 52.626 52.626 52.280 0.346 RESID 85 (A): CB 19.492 19.492 19.567 -0.075 RESID 85 (A): H 7.840 7.840 7.522 0.318 N HA C CA CB H RESID 3 (T): -0.322 -0.090 -0.734 0.487 0.806 0.275 RESID 4 (L): -1.636 -0.185 0.660 1.279 0.386 -0.343 RESID 5 (L): 1.132 0.081 1.466 0.109 0.491 1.250 RESID 6 (T): 4.245 0.285 0.264 0.031 2.262 1.019 RESID 7 (T): 1.203 -0.265 0.529 0.743 0.193 0.306 RESID 8 (D): -1.476 0.122 0.630 -0.501 0.826 0.415 RESID 9 (D): -0.006 0.010 1.269 0.780 0.416 0.361 RESID 10 (L): -0.211 0.162 -0.727 -0.196 0.105 0.417 RESID 11 (R): 0.848 -0.047 -0.835 0.843 0.530 0.390 RESID 12 (R): -2.871 -0.036 -0.135 0.704 0.252 0.459 RESID 13 (A): -2.162 0.215 0.274 0.254 0.207 -0.467 RESID 14 (L): 0.977 0.324 1.668 0.171 -0.200 0.400 RESID 15 (V): 1.441 0.091 1.532 0.505 0.581 1.080 RESID 16 (E): 1.691 0.144 0.256 0.182 0.672 0.657 RESID 17 (S): -1.678 0.171 -1.264 -0.562 0.501 0.035 RESID 18 (A): 1.627 -0.068 0.414 1.278 0.985 -0.229 RESID 19 (G): -0.409 ----- -0.362 0.759 ----- 0.219 RESID 20 (E): -0.827 0.181 -0.760 -1.406 -0.222 0.342 RESID 21 (T): 2.511 0.000 0.867 -0.712 1.729 0.058 RESID 22 (D): 2.529 -0.067 -0.169 0.315 -1.220 0.138 RESID 23 (G): -2.091 ----- 1.530 1.131 ----- 0.245 RESID 24 (T): 0.738 -0.232 2.062 1.335 -0.851 -0.078 RESID 25 (D): 3.158 -0.116 1.475 0.582 -1.237 0.175 RESID 26 (L): 1.978 -0.228 -1.028 -0.495 -1.087 -0.060 RESID 27 (S): 1.361 0.256 0.686 -1.149 1.895 0.164 RESID 28 (G): 3.559 ----- 1.608 0.404 ----- 0.714 RESID 29 (D): 4.085 0.741 0.193 -0.707 -0.512 -0.126 RESID 30 (F): 7.638 0.242 -0.655 0.114 1.567 -0.058 RESID 31 (L): -1.625 -0.525 -0.979 1.283 0.956 0.200 RESID 32 (D): -4.598 0.436 0.460 -0.815 0.593 0.290 RESID 33 (L): 1.199 -0.020 -1.247 -0.075 -0.642 0.137 RESID 34 (R): -4.138 0.245 2.262 -0.416 -0.887 0.004 RESID 35 (F): 0.029 0.171 0.786 -0.198 -0.565 0.362 RESID 36 (E): -3.865 0.395 -0.396 -0.909 0.306 0.782 RESID 37 (D): -0.625 0.319 0.068 -0.335 0.384 -0.682 RESID 38 (I): 0.583 0.081 0.339 1.692 1.503 0.294 RESID 39 (G): -1.935 ----- 2.232 0.984 ----- -0.048 RESID 40 (Y): 1.548 -0.053 -0.351 1.063 0.996 -0.200 RESID 41 (D): -1.728 0.167 -0.520 -3.431 0.141 -0.649 RESID 42 (S): 2.076 -0.268 0.344 1.451 2.463 ----- RESID 43 (L): 0.266 0.091 0.739 0.997 0.034 -0.388 RESID 44 (A): 4.728 -0.002 1.794 0.716 0.495 -0.388 RESID 45 (L): -0.131 -0.194 -0.199 1.232 -0.957 0.818 RESID 46 (M): 1.721 0.254 1.291 -0.561 0.014 -0.418 RESID 47 (E): 2.252 0.128 0.051 -0.129 0.064 0.439 RESID 48 (T): 2.118 -0.134 0.234 1.841 -0.378 0.735 RESID 49 (A): 0.380 -0.118 -0.590 1.131 -0.510 1.087 RESID 50 (A): -0.794 -0.168 1.878 1.163 -0.291 -0.329 RESID 51 (R): 0.723 0.039 1.146 1.000 0.617 0.467 RESID 52 (L): 0.437 0.000 0.566 0.647 0.648 0.692 RESID 53 (E): -0.734 0.128 -0.478 0.169 -0.338 0.391 RESID 54 (S): -0.741 0.093 1.382 -0.239 -0.207 -0.145 RESID 55 (R): -0.863 -0.080 0.077 1.083 0.156 0.699 RESID 56 (Y): -3.092 0.195 0.003 -0.083 0.307 -0.301 RESID 57 (G): 0.354 ----- 0.795 2.133 ----- -0.017 RESID 58 (V): -4.087 0.064 0.448 0.344 0.070 -0.108 RESID 59 (S): 2.187 -0.112 -0.108 -0.197 -0.369 0.315 RESID 60 (I): -2.332 0.196 ----- 0.116 2.281 -0.886 RESID 61 (P): ----- -0.081 -0.315 0.825 0.250 ----- RESID 62 (D): -2.591 0.287 -0.916 -1.454 0.240 -0.102 RESID 63 (D): -1.598 0.162 -1.291 -2.727 -0.699 -0.033 RESID 64 (V): -1.083 0.093 -0.464 -0.662 0.461 -0.015 RESID 65 (A): 0.413 -0.133 -1.565 -0.185 0.035 -0.033 RESID 66 (G): -2.221 ----- -0.368 1.063 ----- 0.315 RESID 67 (R): -2.276 0.044 0.484 0.528 0.218 -0.206 RESID 68 (V): -1.497 -0.069 -0.308 0.667 0.412 0.077 RESID 69 (D): -2.921 0.224 -0.037 0.670 0.942 -0.110 RESID 70 (T): -4.188 0.177 ----- -1.000 0.127 -0.843 RESID 71 (P): ----- -0.228 -0.570 0.917 1.085 ----- RESID 72 (R): -1.192 -0.275 -0.267 0.296 0.478 1.212 RESID 73 (E): -2.376 0.152 1.029 -0.016 0.326 0.168 RESID 74 (L): -0.340 0.130 -1.343 0.779 -0.021 0.387 RESID 75 (L): 0.015 0.011 0.190 -0.012 0.743 0.651 RESID 76 (D): -1.782 0.195 1.042 -0.736 -0.786 0.961 RESID 77 (L): 1.722 0.257 1.014 0.376 0.575 0.625 RESID 78 (I): 0.731 0.147 -0.483 0.651 0.788 0.305 RESID 79 (N): -10.844 0.669 1.356 -0.872 -1.068 0.166 RESID 80 (G): 3.064 ----- 0.355 0.605 ----- 0.101 RESID 81 (A): -0.748 0.327 0.814 -0.227 0.428 -0.041 RESID 82 (L): 1.797 0.291 0.009 -0.741 1.157 0.234 RESID 83 (A): 0.426 0.146 -0.634 -0.762 0.650 0.359 RESID 84 (E): -1.145 0.101 -1.622 -0.444 0.237 -0.122 RESID 85 (A): 3.015 0.215 -0.686 0.346 -0.075 0.318 DATA CS_STAT_INFO N RMS: 2.542 ppm Count: 81 Average Difference: 0.114 +/- 2.555 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 91 Average Difference: -0.087 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 1.018 ppm Count: 82 Average Difference: -0.182 +/- 1.007 ppm DATA CS_STAT_INFO CA RMS: 0.939 ppm Count: 84 Average Difference: -0.188 +/- 0.925 ppm DATA CS_STAT_INFO CB RMS: 0.831 ppm Count: 77 Average Difference: -0.286 +/- 0.785 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 80 Average Difference: -0.191 +/- 0.447 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.280 4.280 4.547 -0.267 RESID 2 (A): C 173.689 173.689 177.272 -3.583 RESID 2 (A): CA 52.026 52.026 52.055 -0.029 RESID 2 (A): CB 20.087 20.087 18.300 1.787 RESID 3 (T): N 117.470 117.470 117.299 0.171 RESID 3 (T): HA 4.386 4.386 4.476 -0.090 RESID 3 (T): C 172.917 172.917 173.848 -0.931 RESID 3 (T): CA 62.723 62.723 61.151 1.572 RESID 3 (T): CB 69.857 69.857 69.339 0.518 RESID 3 (T): H 8.666 8.666 8.076 0.590 RESID 4 (L): N 124.455 124.455 121.431 3.024 RESID 4 (L): HA 4.360 4.360 4.270 0.090 RESID 4 (L): C 177.201 177.201 176.601 0.600 RESID 4 (L): CA 54.852 54.852 53.804 1.048 RESID 4 (L): CB 42.706 42.706 42.626 0.080 RESID 4 (L): H 8.154 8.154 7.478 0.676 RESID 5 (L): N 124.433 124.433 121.825 2.608 RESID 5 (L): HA 4.544 4.544 4.470 0.074 RESID 5 (L): C 177.915 177.915 177.044 0.871 RESID 5 (L): CA 55.376 55.376 53.361 2.015 RESID 5 (L): CB 42.862 42.862 42.462 0.400 RESID 5 (L): H 9.421 9.421 8.784 0.637 RESID 6 (T): N 114.654 114.654 109.826 4.828 RESID 6 (T): HA 4.795 4.795 4.711 0.084 RESID 6 (T): C 175.951 175.951 175.599 0.352 RESID 6 (T): CA 60.542 60.542 60.725 -0.183 RESID 6 (T): CB 72.503 72.503 70.451 2.051 RESID 6 (T): H 9.044 9.044 9.536 -0.492 RESID 7 (T): N 115.400 115.400 114.319 1.081 RESID 7 (T): HA 3.865 3.865 4.214 -0.349 RESID 7 (T): C 176.562 176.562 175.974 0.588 RESID 7 (T): CA 67.278 67.278 66.268 1.010 RESID 7 (T): CB 68.436 68.436 68.350 0.086 RESID 7 (T): H 8.840 8.840 8.432 0.408 RESID 8 (D): N 119.982 119.982 122.315 -2.333 RESID 8 (D): HA 4.618 4.618 4.558 0.060 RESID 8 (D): C 178.508 178.508 178.340 0.168 RESID 8 (D): CA 57.797 57.797 58.045 -0.248 RESID 8 (D): CB 41.334 41.334 40.490 0.844 RESID 8 (D): H 8.239 8.239 8.593 -0.354 RESID 9 (D): N 120.252 120.252 120.996 -0.744 RESID 9 (D): HA 4.543 4.543 4.460 0.083 RESID 9 (D): C 179.377 179.377 178.687 0.690 RESID 9 (D): CA 57.690 57.690 57.311 0.379 RESID 9 (D): CB 41.697 41.697 40.681 1.016 RESID 9 (D): H 7.891 7.891 7.809 0.082 RESID 10 (L): N 121.161 121.161 121.223 -0.062 RESID 10 (L): HA 4.205 4.205 4.142 0.063 RESID 10 (L): C 177.462 177.462 178.210 -0.748 RESID 10 (L): CA 57.960 57.960 57.796 0.164 RESID 10 (L): CB 42.043 42.043 41.987 0.056 RESID 10 (L): H 8.047 8.047 7.596 0.451 RESID 11 (R): N 119.706 119.706 119.176 0.530 RESID 11 (R): HA 3.551 3.551 3.594 -0.043 RESID 11 (R): C 177.728 177.728 178.556 -0.828 RESID 11 (R): CA 60.583 60.583 59.833 0.750 RESID 11 (R): CB 30.595 30.595 30.052 0.543 RESID 11 (R): H 8.827 8.827 8.317 0.510 RESID 12 (R): N 115.595 115.595 118.699 -3.104 RESID 12 (R): HA 4.028 4.028 4.065 -0.037 RESID 12 (R): C 178.374 178.374 178.569 -0.195 RESID 12 (R): CA 59.735 59.735 59.087 0.648 RESID 12 (R): CB 30.436 30.436 30.210 0.226 RESID 12 (R): H 8.017 8.017 8.127 -0.110 RESID 13 (A): N 119.879 119.879 122.880 -3.001 RESID 13 (A): HA 4.376 4.376 4.121 0.255 RESID 13 (A): C 180.021 180.021 179.577 0.444 RESID 13 (A): CA 55.034 55.034 55.076 -0.042 RESID 13 (A): CB 18.637 18.637 18.256 0.381 RESID 13 (A): H 7.718 7.718 8.432 -0.714 RESID 14 (L): N 119.118 119.118 119.881 -0.763 RESID 14 (L): HA 4.370 4.370 4.093 0.277 RESID 14 (L): C 180.305 180.305 179.413 0.892 RESID 14 (L): CA 57.631 57.631 57.574 0.057 RESID 14 (L): CB 41.789 41.789 42.066 -0.277 RESID 14 (L): H 8.381 8.381 7.826 0.555 RESID 15 (V): N 120.187 120.187 120.103 0.084 RESID 15 (V): HA 3.923 3.923 3.795 0.128 RESID 15 (V): C 178.980 178.980 178.100 0.880 RESID 15 (V): CA 65.976 65.976 66.199 -0.223 RESID 15 (V): CB 32.062 32.062 31.498 0.564 RESID 15 (V): H 8.465 8.465 7.455 1.010 RESID 16 (E): N 119.725 119.725 119.178 0.547 RESID 16 (E): HA 4.206 4.206 4.136 0.070 RESID 16 (E): C 178.468 178.468 178.364 0.104 RESID 16 (E): CA 58.858 58.858 58.789 0.069 RESID 16 (E): CB 29.824 29.824 28.782 1.042 RESID 16 (E): H 8.244 8.244 8.651 -0.407 RESID 17 (S): N 113.737 113.737 113.948 -0.211 RESID 17 (S): HA 4.559 4.559 4.379 0.180 RESID 17 (S): C 174.220 174.220 174.571 -0.351 RESID 17 (S): CA 59.836 59.836 60.179 -0.343 RESID 17 (S): CB 64.116 64.116 63.364 0.752 RESID 17 (S): H 7.801 7.801 7.734 0.067 RESID 18 (A): N 123.111 123.111 121.597 1.514 RESID 18 (A): HA 4.358 4.358 4.436 -0.078 RESID 18 (A): C 178.204 178.204 178.588 -0.384 RESID 18 (A): CA 52.997 52.997 52.903 0.094 RESID 18 (A): CB 19.943 19.943 19.535 0.408 RESID 18 (A): H 7.840 7.840 7.590 0.250 RESID 19 (G): N 107.422 107.422 108.695 -1.273 RESID 19 (G): C 174.345 174.345 174.752 -0.407 RESID 19 (G): CA 45.614 45.614 45.826 -0.212 RESID 19 (G): H 8.241 8.241 8.821 -0.580 RESID 20 (E): N 120.167 120.167 123.704 -3.537 RESID 20 (E): HA 4.476 4.476 4.523 -0.047 RESID 20 (E): C 176.751 176.751 176.202 0.549 RESID 20 (E): CA 56.694 56.694 56.288 0.406 RESID 20 (E): CB 29.981 29.981 30.399 -0.418 RESID 20 (E): H 8.465 8.465 8.139 0.326 RESID 21 (T): N 113.985 113.985 115.851 -1.866 RESID 21 (T): HA 4.506 4.506 4.472 0.034 RESID 21 (T): C 174.502 174.502 174.307 0.195 RESID 21 (T): CA 61.751 61.751 61.373 0.378 RESID 21 (T): CB 70.068 70.068 69.696 0.372 RESID 21 (T): H 8.249 8.249 8.244 0.005 RESID 22 (D): N 122.104 122.104 119.284 2.820 RESID 22 (D): HA 4.724 4.724 4.330 0.394 RESID 22 (D): C 176.791 176.791 176.495 0.296 RESID 22 (D): CA 54.670 54.670 54.631 0.039 RESID 22 (D): CB 40.849 40.849 40.846 0.003 RESID 22 (D): H 8.485 8.485 8.546 -0.061 RESID 23 (G): N 109.344 109.344 112.221 -2.877 RESID 23 (G): C 174.744 174.744 174.497 0.247 RESID 23 (G): CA 45.807 45.807 45.272 0.535 RESID 23 (G): H 8.489 8.489 8.214 0.275 RESID 24 (T): N 115.594 115.594 119.999 -4.405 RESID 24 (T): HA 4.332 4.332 4.488 -0.156 RESID 24 (T): C 174.200 174.200 173.420 0.780 RESID 24 (T): CA 62.961 62.961 62.421 0.540 RESID 24 (T): CB 69.827 69.827 68.388 1.439 RESID 24 (T): H 8.106 8.106 8.085 0.021 RESID 25 (D): N 123.567 123.567 124.563 -0.996 RESID 25 (D): HA 4.713 4.713 4.682 0.031 RESID 25 (D): C 176.115 176.115 176.110 0.005 RESID 25 (D): CA 54.341 54.341 53.931 0.410 RESID 25 (D): CB 40.939 40.939 40.754 0.185 RESID 25 (D): H 8.590 8.590 8.121 0.469 RESID 26 (L): N 123.589 123.589 118.570 5.019 RESID 26 (L): HA 4.361 4.361 4.831 -0.470 RESID 26 (L): C 176.463 176.463 176.191 0.272 RESID 26 (L): CA 54.279 54.279 54.278 0.001 RESID 26 (L): CB 41.150 41.150 42.899 -1.749 RESID 26 (L): H 8.448 8.448 7.517 0.931 RESID 27 (S): N 115.188 115.188 116.301 -1.113 RESID 27 (S): HA 4.320 4.320 4.343 -0.023 RESID 27 (S): C 175.108 175.108 175.248 -0.140 RESID 27 (S): CA 59.694 59.694 59.818 -0.124 RESID 27 (S): CB 64.214 64.214 62.511 1.703 RESID 27 (S): H 8.248 8.248 7.955 0.293 RESID 28 (G): N 111.343 111.343 116.862 -5.519 RESID 28 (G): C 174.255 174.255 173.017 1.238 RESID 28 (G): CA 45.416 45.416 44.860 0.556 RESID 28 (G): H 8.568 8.568 8.382 0.186 RESID 29 (D): N 122.959 122.959 122.437 0.522 RESID 29 (D): HA 4.845 4.845 4.901 -0.056 RESID 29 (D): C 176.437 176.437 175.064 1.373 RESID 29 (D): CA 54.266 54.266 53.765 0.501 RESID 29 (D): CB 39.632 39.632 41.910 -2.278 RESID 29 (D): H 8.663 8.663 8.495 0.168 RESID 30 (F): N 121.956 121.956 120.100 1.856 RESID 30 (F): HA 4.723 4.723 4.804 -0.081 RESID 30 (F): C 175.418 175.418 174.382 1.036 RESID 30 (F): CA 57.743 57.743 56.449 1.294 RESID 30 (F): CB 40.403 40.403 39.071 1.332 RESID 30 (F): H 8.048 8.048 8.122 -0.074 RESID 31 (L): N 118.664 118.664 120.356 -1.692 RESID 31 (L): HA 3.323 3.323 3.788 -0.465 RESID 31 (L): C 176.455 176.455 177.570 -1.115 RESID 31 (L): CA 57.861 57.861 56.644 1.218 RESID 31 (L): CB 42.167 42.167 42.207 -0.040 RESID 31 (L): H 7.525 7.525 7.310 0.215 RESID 32 (D): N 111.809 111.809 117.847 -6.038 RESID 32 (D): HA 5.049 5.049 4.412 0.637 RESID 32 (D): C 175.876 175.876 175.935 -0.059 RESID 32 (D): CA 53.700 53.700 54.032 -0.332 RESID 32 (D): CB 41.780 41.780 40.673 1.107 RESID 32 (D): H 8.025 8.025 7.976 0.049 RESID 33 (L): N 122.121 122.121 121.119 1.002 RESID 33 (L): HA 4.333 4.333 4.314 0.019 RESID 33 (L): C 174.910 174.910 176.326 -1.416 RESID 33 (L): CA 54.333 54.333 54.681 -0.348 RESID 33 (L): CB 42.451 42.451 42.815 -0.364 RESID 33 (L): H 7.213 7.213 7.444 -0.231 RESID 34 (R): N 116.262 116.262 119.883 -3.621 RESID 34 (R): HA 4.731 4.731 4.152 0.579 RESID 34 (R): C 180.010 180.010 177.894 2.116 RESID 34 (R): CA 55.394 55.394 56.368 -0.974 RESID 34 (R): CB 30.203 30.203 31.060 -0.857 RESID 34 (R): H 8.434 8.434 8.311 0.123 RESID 35 (F): N 122.494 122.494 121.938 0.556 RESID 35 (F): HA 4.368 4.368 4.224 0.144 RESID 35 (F): C 178.684 178.684 178.065 0.619 RESID 35 (F): CA 62.854 62.854 62.735 0.119 RESID 35 (F): CB 38.035 38.035 38.576 -0.541 RESID 35 (F): H 8.372 8.372 7.954 0.418 RESID 36 (E): N 116.928 116.928 119.251 -2.323 RESID 36 (E): HA 4.359 4.359 4.268 0.091 RESID 36 (E): C 178.439 178.439 179.025 -0.586 RESID 36 (E): CA 59.213 59.213 59.506 -0.293 RESID 36 (E): CB 29.371 29.371 29.121 0.250 RESID 36 (E): H 9.628 9.628 8.701 0.927 RESID 37 (D): N 118.437 118.437 118.602 -0.165 RESID 37 (D): HA 4.803 4.803 4.504 0.299 RESID 37 (D): C 177.830 177.830 177.901 -0.071 RESID 37 (D): CA 56.451 56.451 56.496 -0.045 RESID 37 (D): CB 41.326 41.326 40.776 0.550 RESID 37 (D): H 7.590 7.590 8.394 -0.804 RESID 38 (I): N 113.604 113.604 112.351 1.253 RESID 38 (I): HA 4.576 4.576 4.496 0.080 RESID 38 (I): C 176.099 176.099 175.984 0.115 RESID 38 (I): CA 62.157 62.157 60.749 1.408 RESID 38 (I): CB 38.774 38.774 37.108 1.666 RESID 38 (I): H 7.705 7.705 7.607 0.098 RESID 39 (G): N 106.766 106.766 108.694 -1.928 RESID 39 (G): C 176.099 176.099 173.711 2.388 RESID 39 (G): CA 46.338 46.338 45.375 0.963 RESID 39 (G): H 7.736 7.736 7.748 -0.012 RESID 40 (Y): N 121.301 121.301 119.370 1.931 RESID 40 (Y): HA 4.587 4.587 4.756 -0.169 RESID 40 (Y): C 174.516 174.516 174.899 -0.383 RESID 40 (Y): CA 58.402 58.402 57.968 0.434 RESID 40 (Y): CB 40.246 40.246 40.805 -0.559 RESID 40 (Y): H 7.985 7.985 8.210 -0.225 RESID 41 (D): N 123.242 123.242 123.184 0.058 RESID 41 (D): HA 4.748 4.748 4.743 0.005 RESID 41 (D): C 175.766 175.766 176.372 -0.606 RESID 41 (D): CA 52.574 52.574 55.592 -3.018 RESID 41 (D): CB 41.752 41.752 41.842 -0.090 RESID 41 (D): H 8.032 8.032 8.788 -0.756 RESID 42 (S): N 114.147 114.147 113.315 0.832 RESID 42 (S): HA 4.203 4.203 4.433 -0.230 RESID 42 (S): C 175.951 175.951 175.848 0.103 RESID 42 (S): CA 60.495 60.495 58.606 1.889 RESID 42 (S): CB 65.773 65.773 63.568 2.205 RESID 43 (L): N 124.030 124.030 124.311 -0.281 RESID 43 (L): HA 4.253 4.253 4.082 0.171 RESID 43 (L): C 178.993 178.993 177.666 1.327 RESID 43 (L): CA 58.450 58.450 57.931 0.519 RESID 43 (L): CB 41.124 41.124 41.709 -0.585 RESID 43 (L): H 7.823 7.823 8.164 -0.341 RESID 44 (A): N 123.003 123.003 119.143 3.860 RESID 44 (A): HA 4.292 4.292 4.311 -0.019 RESID 44 (A): C 181.850 181.850 179.203 2.647 RESID 44 (A): CA 55.114 55.114 54.446 0.668 RESID 44 (A): CB 18.739 18.739 18.332 0.407 RESID 44 (A): H 8.122 8.122 8.260 -0.138 RESID 45 (L): N 120.894 120.894 119.154 1.740 RESID 45 (L): HA 3.889 3.889 3.891 -0.002 RESID 45 (L): C 178.320 178.320 178.815 -0.495 RESID 45 (L): CA 58.231 58.231 57.124 1.107 RESID 45 (L): CB 41.328 41.328 42.020 -0.692 RESID 45 (L): H 8.399 8.399 7.803 0.596 RESID 46 (M): N 119.837 119.837 118.104 1.733 RESID 46 (M): HA 4.195 4.195 3.887 0.308 RESID 46 (M): C 179.596 179.596 178.526 1.070 RESID 46 (M): CA 58.925 58.925 59.802 -0.877 RESID 46 (M): CB 32.262 32.262 32.411 -0.149 RESID 46 (M): H 8.240 8.240 8.731 -0.491 RESID 47 (E): N 120.516 120.516 118.098 2.418 RESID 47 (E): HA 4.196 4.196 4.062 0.134 RESID 47 (E): C 179.213 179.213 178.739 0.474 RESID 47 (E): CA 59.435 59.435 59.160 0.275 RESID 47 (E): CB 29.094 29.094 29.226 -0.132 RESID 47 (E): H 8.460 8.460 8.030 0.430 RESID 48 (T): N 118.558 118.558 117.278 1.280 RESID 48 (T): HA 3.939 3.939 4.110 -0.171 RESID 48 (T): C 176.261 176.261 175.929 0.332 RESID 48 (T): CA 67.890 67.890 66.714 1.176 RESID 48 (T): CB 68.201 68.201 68.614 -0.413 RESID 48 (T): H 8.292 8.292 7.307 0.985 RESID 49 (A): N 123.758 123.758 123.052 0.706 RESID 49 (A): HA 3.923 3.923 4.034 -0.111 RESID 49 (A): C 178.716 178.716 179.219 -0.503 RESID 49 (A): CA 56.172 56.172 54.931 1.241 RESID 49 (A): CB 17.592 17.592 18.067 -0.475 RESID 49 (A): H 8.701 8.701 7.725 0.976 RESID 50 (A): N 119.554 119.554 119.994 -0.440 RESID 50 (A): HA 4.260 4.260 4.010 0.250 RESID 50 (A): C 181.260 181.260 179.515 1.745 RESID 50 (A): CA 55.470 55.470 54.930 0.540 RESID 50 (A): CB 18.200 18.200 18.375 -0.175 RESID 50 (A): H 8.186 8.186 8.437 -0.251 RESID 51 (R): N 119.700 119.700 118.438 1.262 RESID 51 (R): HA 4.238 4.238 4.081 0.157 RESID 51 (R): C 179.596 179.596 178.685 0.911 RESID 51 (R): CA 59.234 59.234 58.607 0.627 RESID 51 (R): CB 30.561 30.561 29.318 1.243 RESID 51 (R): H 8.148 8.148 7.776 0.372 RESID 52 (L): N 120.257 120.257 120.471 -0.214 RESID 52 (L): HA 4.313 4.313 4.202 0.111 RESID 52 (L): C 179.220 179.220 179.285 -0.065 RESID 52 (L): CA 58.230 58.230 57.970 0.260 RESID 52 (L): CB 42.589 42.589 41.379 1.210 RESID 52 (L): H 8.461 8.461 7.564 0.897 RESID 53 (E): N 119.122 119.122 119.775 -0.653 RESID 53 (E): HA 4.114 4.114 4.080 0.034 RESID 53 (E): C 179.290 179.290 179.704 -0.414 RESID 53 (E): CA 60.110 60.110 59.791 0.319 RESID 53 (E): CB 29.130 29.130 29.420 -0.290 RESID 53 (E): H 8.879 8.879 8.730 0.149 RESID 54 (S): N 112.922 112.922 114.924 -2.002 RESID 54 (S): HA 4.382 4.382 4.354 0.028 RESID 54 (S): C 176.971 176.971 175.475 1.496 RESID 54 (S): CA 61.234 61.234 61.540 -0.306 RESID 54 (S): CB 63.087 63.087 63.322 -0.235 RESID 54 (S): H 8.072 8.072 8.268 -0.196 RESID 55 (R): N 120.579 120.579 120.522 0.057 RESID 55 (R): HA 4.093 4.093 4.058 0.035 RESID 55 (R): C 177.858 177.858 177.936 -0.078 RESID 55 (R): CA 58.856 58.856 58.528 0.328 RESID 55 (R): CB 30.834 30.834 30.567 0.267 RESID 55 (R): H 8.170 8.170 8.102 0.068 RESID 56 (Y): N 113.335 113.335 116.489 -3.154 RESID 56 (Y): HA 4.696 4.696 4.535 0.161 RESID 56 (Y): C 175.981 175.981 176.352 -0.371 RESID 56 (Y): CA 58.944 58.944 59.190 -0.245 RESID 56 (Y): CB 39.341 39.341 39.336 0.005 RESID 56 (Y): H 8.063 8.063 8.055 0.008 RESID 57 (G): N 109.507 109.507 108.830 0.677 RESID 57 (G): C 174.616 174.616 173.816 0.800 RESID 57 (G): CA 47.315 47.315 44.799 2.516 RESID 57 (G): H 7.946 7.946 7.836 0.110 RESID 58 (V): N 112.695 112.695 116.012 -3.317 RESID 58 (V): HA 4.648 4.648 4.587 0.061 RESID 58 (V): C 174.098 174.098 174.049 0.049 RESID 58 (V): CA 59.427 59.427 59.358 0.069 RESID 58 (V): CB 34.672 34.672 34.428 0.244 RESID 58 (V): H 7.500 7.500 7.492 0.008 RESID 59 (S): N 117.143 117.143 116.083 1.060 RESID 59 (S): HA 4.812 4.812 4.964 -0.152 RESID 59 (S): C 173.610 173.610 173.506 0.104 RESID 59 (S): CA 56.928 56.928 57.723 -0.795 RESID 59 (S): CB 64.255 64.255 64.822 -0.567 RESID 59 (S): H 8.480 8.480 8.123 0.357 RESID 60 (I): N 125.672 125.672 126.844 -1.172 RESID 60 (I): HA 4.594 4.594 4.406 0.188 RESID 60 (I): CA 57.845 57.845 57.349 0.496 RESID 60 (I): CB 39.892 39.892 37.188 2.704 RESID 60 (I): H 8.243 8.243 9.074 -0.831 RESID 61 (P): HA 4.542 4.542 4.624 -0.082 RESID 61 (P): C 177.212 177.212 177.781 -0.569 RESID 61 (P): CA 63.301 63.301 62.282 1.019 RESID 61 (P): CB 32.700 32.700 32.431 0.269 RESID 62 (D): N 122.080 122.080 122.464 -0.384 RESID 62 (D): HA 4.447 4.447 4.244 0.203 RESID 62 (D): C 177.266 177.266 176.915 0.351 RESID 62 (D): CA 56.794 56.794 57.188 -0.394 RESID 62 (D): CB 40.598 40.598 40.624 -0.026 RESID 62 (D): H 8.739 8.739 8.770 -0.031 RESID 63 (D): N 116.637 116.637 117.699 -1.062 RESID 63 (D): HA 4.536 4.536 4.418 0.118 RESID 63 (D): C 177.138 177.138 177.500 -0.362 RESID 63 (D): CA 54.719 54.719 56.150 -1.431 RESID 63 (D): CB 39.679 39.679 40.195 -0.516 RESID 63 (D): H 8.542 8.542 8.587 -0.045 RESID 64 (V): N 118.521 118.521 119.590 -1.069 RESID 64 (V): HA 3.885 3.885 3.980 -0.095 RESID 64 (V): C 177.138 177.138 177.864 -0.726 RESID 64 (V): CA 64.438 64.438 63.360 1.078 RESID 64 (V): CB 32.334 32.334 31.496 0.838 RESID 64 (V): H 7.442 7.442 7.451 -0.009 RESID 65 (A): N 122.937 122.937 123.084 -0.147 RESID 65 (A): HA 4.019 4.019 4.211 -0.192 RESID 65 (A): C 178.120 178.120 178.977 -0.857 RESID 65 (A): CA 54.601 54.601 54.807 -0.206 RESID 65 (A): CB 18.562 18.562 18.624 -0.062 RESID 65 (A): H 8.178 8.178 8.005 0.173 RESID 66 (G): N 102.206 102.206 104.111 -1.905 RESID 66 (G): C 174.236 174.236 174.108 0.128 RESID 66 (G): CA 45.774 45.774 44.921 0.853 RESID 66 (G): H 8.044 8.044 7.831 0.213 RESID 67 (R): N 117.369 117.369 118.895 -1.526 RESID 67 (R): HA 4.598 4.598 4.533 0.065 RESID 67 (R): C 176.280 176.280 175.389 0.891 RESID 67 (R): CA 55.833 55.833 55.459 0.374 RESID 67 (R): CB 31.786 31.786 31.669 0.117 RESID 67 (R): H 7.648 7.648 7.839 -0.191 RESID 68 (V): N 116.597 116.597 119.213 -2.616 RESID 68 (V): HA 4.430 4.430 4.329 0.101 RESID 68 (V): C 175.025 175.025 174.899 0.126 RESID 68 (V): CA 61.764 61.764 61.588 0.176 RESID 68 (V): CB 33.350 33.350 32.111 1.239 RESID 68 (V): H 7.545 7.545 7.374 0.171 RESID 69 (D): N 120.888 120.888 127.350 -6.462 RESID 69 (D): HA 5.290 5.290 4.797 0.493 RESID 69 (D): C 176.162 176.162 175.821 0.341 RESID 69 (D): CA 55.378 55.378 56.897 -1.519 RESID 69 (D): CB 43.861 43.861 42.238 1.623 RESID 69 (D): H 9.059 9.059 9.069 -0.010 RESID 70 (T): N 108.220 108.220 108.138 0.082 RESID 70 (T): HA 4.946 4.946 4.548 0.398 RESID 70 (T): CA 57.688 57.688 58.261 -0.574 RESID 70 (T): CB 71.200 71.200 70.133 1.067 RESID 70 (T): H 7.454 7.454 7.752 -0.298 RESID 71 (P): HA 4.223 4.223 4.274 -0.051 RESID 71 (P): C 177.322 177.322 178.017 -0.695 RESID 71 (P): CA 65.754 65.754 65.358 0.396 RESID 71 (P): CB 32.774 32.774 31.591 1.183 RESID 72 (R): N 117.563 117.563 119.164 -1.601 RESID 72 (R): HA 3.609 3.609 3.824 -0.215 RESID 72 (R): C 177.718 177.718 178.098 -0.380 RESID 72 (R): CA 60.156 60.156 59.958 0.198 RESID 72 (R): CB 30.532 30.532 29.960 0.572 RESID 72 (R): H 9.024 9.024 7.732 1.292 RESID 73 (E): N 116.378 116.378 119.386 -3.008 RESID 73 (E): HA 4.237 4.237 4.044 0.193 RESID 73 (E): C 179.996 179.996 179.391 0.605 RESID 73 (E): CA 58.893 58.893 59.477 -0.584 RESID 73 (E): CB 29.721 29.721 29.043 0.678 RESID 73 (E): H 7.831 7.831 7.577 0.254 RESID 74 (L): N 120.607 120.607 121.120 -0.513 RESID 74 (L): HA 4.272 4.272 4.127 0.145 RESID 74 (L): C 177.033 177.033 178.161 -1.128 RESID 74 (L): CA 58.208 58.208 57.483 0.725 RESID 74 (L): CB 42.252 42.252 41.601 0.651 RESID 74 (L): H 7.764 7.764 7.805 -0.041 RESID 75 (L): N 120.986 120.986 120.892 0.094 RESID 75 (L): HA 3.882 3.882 3.987 -0.105 RESID 75 (L): C 178.091 178.091 178.201 -0.110 RESID 75 (L): CA 58.433 58.433 58.402 0.031 RESID 75 (L): CB 42.313 42.313 41.677 0.636 RESID 75 (L): H 8.725 8.725 8.652 0.073 RESID 76 (D): N 117.485 117.485 118.325 -0.840 RESID 76 (D): HA 4.473 4.473 4.394 0.079 RESID 76 (D): C 179.996 179.996 178.306 1.690 RESID 76 (D): CA 57.337 57.337 56.931 0.406 RESID 76 (D): CB 39.834 39.834 41.085 -1.251 RESID 76 (D): H 8.664 8.664 8.123 0.541 RESID 77 (L): N 122.846 122.846 120.838 2.008 RESID 77 (L): HA 4.275 4.275 4.139 0.136 RESID 77 (L): C 179.837 179.837 178.366 1.471 RESID 77 (L): CA 58.235 58.235 57.934 0.302 RESID 77 (L): CB 42.736 42.736 41.948 0.788 RESID 77 (L): H 7.977 7.977 7.679 0.298 RESID 78 (I): N 119.793 119.793 120.059 -0.266 RESID 78 (I): HA 3.740 3.740 3.604 0.136 RESID 78 (I): C 177.681 177.681 178.248 -0.567 RESID 78 (I): CA 64.715 64.715 64.630 0.085 RESID 78 (I): CB 37.440 37.440 36.392 1.048 RESID 78 (I): H 8.303 8.303 8.187 0.116 RESID 79 (N): N 107.820 107.820 117.780 -9.960 RESID 79 (N): HA 4.900 4.900 4.511 0.389 RESID 79 (N): C 179.380 179.380 178.107 1.273 RESID 79 (N): CA 55.417 55.417 55.768 -0.351 RESID 79 (N): CB 37.201 37.201 37.729 -0.528 RESID 79 (N): H 8.873 8.873 8.057 0.816 RESID 80 (G): N 109.976 109.976 108.975 1.001 RESID 80 (G): C 175.704 175.704 175.193 0.511 RESID 80 (G): CA 47.052 47.052 46.305 0.747 RESID 80 (G): H 8.383 8.383 7.450 0.933 RESID 81 (A): N 124.020 124.020 124.861 -0.841 RESID 81 (A): HA 4.452 4.452 4.107 0.345 RESID 81 (A): C 180.467 180.467 179.587 0.880 RESID 81 (A): CA 54.255 54.255 54.654 -0.399 RESID 81 (A): CB 18.615 18.615 18.168 0.447 RESID 81 (A): H 7.620 7.620 8.036 -0.416 RESID 82 (L): N 119.821 119.821 118.456 1.365 RESID 82 (L): HA 4.223 4.223 3.853 0.370 RESID 82 (L): C 178.768 178.768 178.920 -0.152 RESID 82 (L): CA 56.948 56.948 57.879 -0.931 RESID 82 (L): CB 42.595 42.595 41.830 0.765 RESID 82 (L): H 8.273 8.273 8.276 -0.003 RESID 83 (A): N 121.346 121.346 116.027 5.319 RESID 83 (A): HA 4.283 4.283 4.229 0.054 RESID 83 (A): C 178.632 178.632 177.938 0.694 RESID 83 (A): CA 53.920 53.920 53.076 0.844 RESID 83 (A): CB 18.994 18.994 18.665 0.329 RESID 83 (A): H 7.964 7.964 7.640 0.324 RESID 84 (E): N 117.086 117.086 119.813 -2.727 RESID 84 (E): HA 4.382 4.382 4.194 0.188 RESID 84 (E): C 176.261 176.261 177.952 -1.691 RESID 84 (E): CA 56.611 56.611 57.411 -0.800 RESID 84 (E): CB 29.936 29.936 30.337 -0.401 RESID 84 (E): H 7.761 7.761 7.658 0.103 RESID 85 (A): N 124.161 124.161 121.251 2.910 RESID 85 (A): HA 4.489 4.489 4.292 0.197 RESID 85 (A): C 176.530 176.530 177.514 -0.984 RESID 85 (A): CA 52.626 52.626 52.301 0.325 RESID 85 (A): CB 19.492 19.492 19.223 0.269 RESID 85 (A): H 7.840 7.840 7.881 -0.041 N HA C CA CB H RESID 3 (T): 0.171 -0.090 -0.931 1.572 0.518 0.590 RESID 4 (L): 3.024 0.090 0.600 1.048 0.080 0.676 RESID 5 (L): 2.608 0.074 0.871 2.015 0.400 0.637 RESID 6 (T): 4.828 0.084 0.352 -0.183 2.051 -0.492 RESID 7 (T): 1.081 -0.349 0.588 1.010 0.086 0.408 RESID 8 (D): -2.333 0.060 0.168 -0.248 0.844 -0.354 RESID 9 (D): -0.744 0.083 0.690 0.379 1.016 0.082 RESID 10 (L): -0.062 0.063 -0.748 0.164 0.056 0.451 RESID 11 (R): 0.530 -0.043 -0.828 0.750 0.543 0.510 RESID 12 (R): -3.104 -0.037 -0.195 0.648 0.226 -0.110 RESID 13 (A): -3.001 0.255 0.444 -0.042 0.381 -0.714 RESID 14 (L): -0.763 0.277 0.892 0.057 -0.277 0.555 RESID 15 (V): 0.084 0.128 0.880 -0.223 0.564 1.010 RESID 16 (E): 0.547 0.070 0.104 0.069 1.042 -0.407 RESID 17 (S): -0.211 0.180 -0.351 -0.343 0.752 0.067 RESID 18 (A): 1.514 -0.078 -0.384 0.094 0.408 0.250 RESID 19 (G): -1.273 ----- -0.407 -0.212 ----- -0.580 RESID 20 (E): -3.537 -0.047 0.549 0.406 -0.418 0.326 RESID 21 (T): -1.866 0.034 0.195 0.378 0.372 0.005 RESID 22 (D): 2.820 0.394 0.296 0.039 0.003 -0.061 RESID 23 (G): -2.877 ----- 0.247 0.535 ----- 0.275 RESID 24 (T): -4.405 -0.156 0.780 0.540 1.439 0.021 RESID 25 (D): -0.996 0.031 0.005 0.410 0.185 0.469 RESID 26 (L): 5.019 -0.470 0.272 0.001 -1.749 0.931 RESID 27 (S): -1.113 -0.023 -0.140 -0.124 1.703 0.293 RESID 28 (G): -5.519 ----- 1.238 0.556 ----- 0.186 RESID 29 (D): 0.522 -0.056 1.373 0.501 -2.278 0.168 RESID 30 (F): 1.856 -0.081 1.036 1.294 1.332 -0.074 RESID 31 (L): -1.692 -0.465 -1.115 1.218 -0.040 0.215 RESID 32 (D): -6.038 0.637 -0.059 -0.332 1.107 0.049 RESID 33 (L): 1.002 0.019 -1.416 -0.348 -0.364 -0.231 RESID 34 (R): -3.621 0.579 2.116 -0.974 -0.857 0.123 RESID 35 (F): 0.556 0.144 0.619 0.119 -0.541 0.418 RESID 36 (E): -2.323 0.091 -0.586 -0.293 0.250 0.927 RESID 37 (D): -0.165 0.299 -0.071 -0.045 0.550 -0.804 RESID 38 (I): 1.253 0.080 0.115 1.408 1.666 0.098 RESID 39 (G): -1.928 ----- 2.388 0.963 ----- -0.012 RESID 40 (Y): 1.931 -0.169 -0.383 0.434 -0.559 -0.225 RESID 41 (D): 0.058 0.005 -0.606 -3.018 -0.090 -0.756 RESID 42 (S): 0.832 -0.230 0.103 1.889 2.205 ----- RESID 43 (L): -0.281 0.171 1.327 0.519 -0.585 -0.341 RESID 44 (A): 3.860 -0.019 2.647 0.668 0.407 -0.138 RESID 45 (L): 1.740 -0.002 -0.495 1.107 -0.692 0.596 RESID 46 (M): 1.733 0.308 1.070 -0.877 -0.149 -0.491 RESID 47 (E): 2.418 0.134 0.474 0.275 -0.132 0.430 RESID 48 (T): 1.280 -0.171 0.332 1.176 -0.413 0.985 RESID 49 (A): 0.706 -0.111 -0.503 1.241 -0.475 0.976 RESID 50 (A): -0.440 0.250 1.745 0.540 -0.175 -0.251 RESID 51 (R): 1.262 0.157 0.911 0.627 1.243 0.372 RESID 52 (L): -0.214 0.111 -0.065 0.260 1.210 0.897 RESID 53 (E): -0.653 0.034 -0.414 0.319 -0.290 0.149 RESID 54 (S): -2.002 0.028 1.496 -0.306 -0.235 -0.196 RESID 55 (R): 0.057 0.035 -0.078 0.328 0.267 0.068 RESID 56 (Y): -3.154 0.161 -0.371 -0.245 0.005 0.008 RESID 57 (G): 0.677 ----- 0.800 2.516 ----- 0.110 RESID 58 (V): -3.317 0.061 0.049 0.069 0.244 0.008 RESID 59 (S): 1.060 -0.152 0.104 -0.795 -0.567 0.357 RESID 60 (I): -1.172 0.188 ----- 0.496 2.704 -0.831 RESID 61 (P): ----- -0.082 -0.569 1.019 0.269 ----- RESID 62 (D): -0.384 0.203 0.351 -0.394 -0.026 -0.031 RESID 63 (D): -1.062 0.118 -0.362 -1.431 -0.516 -0.045 RESID 64 (V): -1.069 -0.095 -0.726 1.078 0.838 -0.009 RESID 65 (A): -0.147 -0.192 -0.857 -0.206 -0.062 0.173 RESID 66 (G): -1.905 ----- 0.128 0.853 ----- 0.213 RESID 67 (R): -1.526 0.065 0.891 0.374 0.117 -0.191 RESID 68 (V): -2.616 0.101 0.126 0.176 1.239 0.171 RESID 69 (D): -6.462 0.493 0.341 -1.519 1.623 -0.010 RESID 70 (T): 0.082 0.398 ----- -0.574 1.067 -0.298 RESID 71 (P): ----- -0.051 -0.695 0.396 1.183 ----- RESID 72 (R): -1.601 -0.215 -0.380 0.198 0.572 1.292 RESID 73 (E): -3.008 0.193 0.605 -0.584 0.678 0.254 RESID 74 (L): -0.513 0.145 -1.128 0.725 0.651 -0.041 RESID 75 (L): 0.094 -0.105 -0.110 0.031 0.636 0.073 RESID 76 (D): -0.840 0.079 1.690 0.406 -1.251 0.541 RESID 77 (L): 2.008 0.136 1.471 0.302 0.788 0.298 RESID 78 (I): -0.266 0.136 -0.567 0.085 1.048 0.116 RESID 79 (N): -9.960 0.389 1.273 -0.351 -0.528 0.816 RESID 80 (G): 1.001 ----- 0.511 0.747 ----- 0.933 RESID 81 (A): -0.841 0.345 0.880 -0.399 0.447 -0.416 RESID 82 (L): 1.365 0.370 -0.152 -0.931 0.765 -0.003 RESID 83 (A): 5.319 0.054 0.694 0.844 0.329 0.324 RESID 84 (E): -2.727 0.188 -1.691 -0.800 -0.401 0.103 RESID 85 (A): 2.910 0.197 -0.984 0.325 0.269 -0.041 DATA CS_STAT_INFO N RMS: 2.563 ppm Count: 81 Average Difference: 0.443 +/- 2.540 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 91 Average Difference: -0.107 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.956 ppm Count: 82 Average Difference: -0.182 +/- 0.944 ppm DATA CS_STAT_INFO CA RMS: 0.834 ppm Count: 84 Average Difference: -0.242 +/- 0.803 ppm DATA CS_STAT_INFO CB RMS: 0.917 ppm Count: 77 Average Difference: -0.344 +/- 0.856 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 80 Average Difference: -0.148 +/- 0.445 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.280 4.280 4.672 -0.392 RESID 2 (A): C 173.689 173.689 177.002 -3.313 RESID 2 (A): CA 52.026 52.026 51.860 0.166 RESID 2 (A): CB 20.087 20.087 19.519 0.568 RESID 3 (T): N 117.470 117.470 115.795 1.675 RESID 3 (T): HA 4.386 4.386 4.397 -0.011 RESID 3 (T): C 172.917 172.917 173.518 -0.601 RESID 3 (T): CA 62.723 62.723 61.925 0.798 RESID 3 (T): CB 69.857 69.857 69.082 0.775 RESID 3 (T): H 8.666 8.666 8.230 0.436 RESID 4 (L): N 124.455 124.455 127.650 -3.195 RESID 4 (L): HA 4.360 4.360 4.566 -0.206 RESID 4 (L): C 177.201 177.201 176.876 0.325 RESID 4 (L): CA 54.852 54.852 53.434 1.419 RESID 4 (L): CB 42.706 42.706 42.437 0.269 RESID 4 (L): H 8.154 8.154 8.341 -0.187 RESID 5 (L): N 124.433 124.433 123.897 0.536 RESID 5 (L): HA 4.544 4.544 4.419 0.125 RESID 5 (L): C 177.915 177.915 176.304 1.611 RESID 5 (L): CA 55.376 55.376 55.321 0.055 RESID 5 (L): CB 42.862 42.862 42.058 0.804 RESID 5 (L): H 9.421 9.421 8.208 1.213 RESID 6 (T): N 114.654 114.654 111.278 3.376 RESID 6 (T): HA 4.795 4.795 4.478 0.317 RESID 6 (T): C 175.951 175.951 175.563 0.388 RESID 6 (T): CA 60.542 60.542 60.213 0.329 RESID 6 (T): CB 72.503 72.503 70.378 2.125 RESID 6 (T): H 9.044 9.044 7.894 1.150 RESID 7 (T): N 115.400 115.400 115.103 0.297 RESID 7 (T): HA 3.865 3.865 4.136 -0.271 RESID 7 (T): C 176.562 176.562 176.378 0.184 RESID 7 (T): CA 67.278 67.278 66.569 0.709 RESID 7 (T): CB 68.436 68.436 68.210 0.226 RESID 7 (T): H 8.840 8.840 8.539 0.301 RESID 8 (D): N 119.982 119.982 121.731 -1.749 RESID 8 (D): HA 4.618 4.618 4.420 0.198 RESID 8 (D): C 178.508 178.508 178.032 0.476 RESID 8 (D): CA 57.797 57.797 58.506 -0.709 RESID 8 (D): CB 41.334 41.334 40.454 0.880 RESID 8 (D): H 8.239 8.239 7.908 0.331 RESID 9 (D): N 120.252 120.252 119.767 0.485 RESID 9 (D): HA 4.543 4.543 4.579 -0.036 RESID 9 (D): C 179.377 179.377 178.121 1.256 RESID 9 (D): CA 57.690 57.690 56.594 1.095 RESID 9 (D): CB 41.697 41.697 41.292 0.405 RESID 9 (D): H 7.891 7.891 7.660 0.231 RESID 10 (L): N 121.161 121.161 121.907 -0.746 RESID 10 (L): HA 4.205 4.205 4.057 0.148 RESID 10 (L): C 177.462 177.462 178.212 -0.750 RESID 10 (L): CA 57.960 57.960 58.126 -0.166 RESID 10 (L): CB 42.043 42.043 42.043 0.000 RESID 10 (L): H 8.047 8.047 7.716 0.331 RESID 11 (R): N 119.706 119.706 118.524 1.182 RESID 11 (R): HA 3.551 3.551 3.776 -0.225 RESID 11 (R): C 177.728 177.728 178.439 -0.711 RESID 11 (R): CA 60.583 60.583 59.938 0.645 RESID 11 (R): CB 30.595 30.595 30.050 0.545 RESID 11 (R): H 8.827 8.827 8.390 0.437 RESID 12 (R): N 115.595 115.595 118.396 -2.801 RESID 12 (R): HA 4.028 4.028 4.090 -0.062 RESID 12 (R): C 178.374 178.374 178.352 0.022 RESID 12 (R): CA 59.735 59.735 58.864 0.871 RESID 12 (R): CB 30.436 30.436 30.098 0.338 RESID 12 (R): H 8.017 8.017 7.360 0.657 RESID 13 (A): N 119.879 119.879 122.383 -2.504 RESID 13 (A): HA 4.376 4.376 4.170 0.206 RESID 13 (A): C 180.021 180.021 179.821 0.200 RESID 13 (A): CA 55.034 55.034 54.911 0.123 RESID 13 (A): CB 18.637 18.637 18.515 0.122 RESID 13 (A): H 7.718 7.718 8.293 -0.575 RESID 14 (L): N 119.118 119.118 118.563 0.555 RESID 14 (L): HA 4.370 4.370 4.145 0.225 RESID 14 (L): C 180.305 180.305 178.903 1.402 RESID 14 (L): CA 57.631 57.631 57.783 -0.152 RESID 14 (L): CB 41.789 41.789 41.989 -0.200 RESID 14 (L): H 8.381 8.381 8.021 0.360 RESID 15 (V): N 120.187 120.187 117.974 2.213 RESID 15 (V): HA 3.923 3.923 3.838 0.085 RESID 15 (V): C 178.980 178.980 177.549 1.431 RESID 15 (V): CA 65.976 65.976 65.850 0.126 RESID 15 (V): CB 32.062 32.062 31.297 0.764 RESID 15 (V): H 8.465 8.465 7.365 1.100 RESID 16 (E): N 119.725 119.725 118.395 1.330 RESID 16 (E): HA 4.206 4.206 4.181 0.025 RESID 16 (E): C 178.468 178.468 177.486 0.982 RESID 16 (E): CA 58.858 58.858 58.752 0.106 RESID 16 (E): CB 29.824 29.824 29.179 0.645 RESID 16 (E): H 8.244 8.244 7.672 0.572 RESID 17 (S): N 113.737 113.737 113.148 0.589 RESID 17 (S): HA 4.559 4.559 4.626 -0.067 RESID 17 (S): C 174.220 174.220 173.907 0.313 RESID 17 (S): CA 59.836 59.836 58.305 1.531 RESID 17 (S): CB 64.116 64.116 63.751 0.365 RESID 17 (S): H 7.801 7.801 7.777 0.024 RESID 18 (A): N 123.111 123.111 121.738 1.373 RESID 18 (A): HA 4.358 4.358 4.412 -0.054 RESID 18 (A): C 178.204 178.204 177.853 0.351 RESID 18 (A): CA 52.997 52.997 52.804 0.193 RESID 18 (A): CB 19.943 19.943 20.477 -0.534 RESID 18 (A): H 7.840 7.840 7.598 0.242 RESID 19 (G): N 107.422 107.422 109.534 -2.112 RESID 19 (G): C 174.345 174.345 174.904 -0.559 RESID 19 (G): CA 45.614 45.614 46.005 -0.391 RESID 19 (G): H 8.241 8.241 8.148 0.093 RESID 20 (E): N 120.167 120.167 123.940 -3.773 RESID 20 (E): HA 4.476 4.476 4.705 -0.229 RESID 20 (E): C 176.751 176.751 175.321 1.430 RESID 20 (E): CA 56.694 56.694 55.809 0.885 RESID 20 (E): CB 29.981 29.981 31.549 -1.568 RESID 20 (E): H 8.465 8.465 8.288 0.177 RESID 21 (T): N 113.985 113.985 114.959 -0.974 RESID 21 (T): HA 4.506 4.506 4.649 -0.143 RESID 21 (T): C 174.502 174.502 174.072 0.430 RESID 21 (T): CA 61.751 61.751 61.410 0.341 RESID 21 (T): CB 70.068 70.068 69.886 0.182 RESID 21 (T): H 8.249 8.249 8.058 0.191 RESID 22 (D): N 122.104 122.104 119.989 2.115 RESID 22 (D): HA 4.724 4.724 4.712 0.012 RESID 22 (D): C 176.791 176.791 175.252 1.539 RESID 22 (D): CA 54.670 54.670 54.003 0.667 RESID 22 (D): CB 40.849 40.849 41.059 -0.210 RESID 22 (D): H 8.485 8.485 8.836 -0.351 RESID 23 (G): N 109.344 109.344 108.764 0.580 RESID 23 (G): C 174.744 174.744 173.815 0.929 RESID 23 (G): CA 45.807 45.807 44.818 0.989 RESID 23 (G): H 8.489 8.489 7.584 0.905 RESID 24 (T): N 115.594 115.594 114.513 1.081 RESID 24 (T): HA 4.332 4.332 4.556 -0.224 RESID 24 (T): C 174.200 174.200 173.021 1.179 RESID 24 (T): CA 62.961 62.961 60.869 2.092 RESID 24 (T): CB 69.827 69.827 70.388 -0.561 RESID 24 (T): H 8.106 8.106 7.911 0.195 RESID 25 (D): N 123.567 123.567 121.295 2.272 RESID 25 (D): HA 4.713 4.713 4.859 -0.146 RESID 25 (D): C 176.115 176.115 174.795 1.320 RESID 25 (D): CA 54.341 54.341 54.075 0.266 RESID 25 (D): CB 40.939 40.939 42.357 -1.418 RESID 25 (D): H 8.590 8.590 8.441 0.149 RESID 26 (L): N 123.589 123.589 124.539 -0.950 RESID 26 (L): HA 4.361 4.361 4.470 -0.109 RESID 26 (L): C 176.463 176.463 176.633 -0.170 RESID 26 (L): CA 54.279 54.279 54.160 0.119 RESID 26 (L): CB 41.150 41.150 42.324 -1.174 RESID 26 (L): H 8.448 8.448 8.585 -0.137 RESID 27 (S): N 115.188 115.188 116.139 -0.951 RESID 27 (S): HA 4.320 4.320 4.423 -0.103 RESID 27 (S): C 175.108 175.108 175.790 -0.682 RESID 27 (S): CA 59.694 59.694 60.479 -0.785 RESID 27 (S): CB 64.214 64.214 63.705 0.509 RESID 27 (S): H 8.248 8.248 8.714 -0.466 RESID 28 (G): N 111.343 111.343 108.835 2.508 RESID 28 (G): C 174.255 174.255 173.299 0.956 RESID 28 (G): CA 45.416 45.416 44.319 1.097 RESID 28 (G): H 8.568 8.568 8.784 -0.216 RESID 29 (D): N 122.959 122.959 123.540 -0.581 RESID 29 (D): HA 4.845 4.845 4.719 0.126 RESID 29 (D): C 176.437 176.437 176.210 0.227 RESID 29 (D): CA 54.266 54.266 54.514 -0.248 RESID 29 (D): CB 39.632 39.632 39.378 0.254 RESID 29 (D): H 8.663 8.663 8.639 0.024 RESID 30 (F): N 121.956 121.956 120.546 1.410 RESID 30 (F): HA 4.723 4.723 4.511 0.212 RESID 30 (F): C 175.418 175.418 175.831 -0.413 RESID 30 (F): CA 57.743 57.743 57.964 -0.221 RESID 30 (F): CB 40.403 40.403 38.621 1.782 RESID 30 (F): H 8.048 8.048 8.022 0.026 RESID 31 (L): N 118.664 118.664 118.956 -0.292 RESID 31 (L): HA 3.323 3.323 3.791 -0.468 RESID 31 (L): C 176.455 176.455 177.092 -0.637 RESID 31 (L): CA 57.861 57.861 55.891 1.970 RESID 31 (L): CB 42.167 42.167 41.385 0.782 RESID 31 (L): H 7.525 7.525 7.343 0.182 RESID 32 (D): N 111.809 111.809 118.766 -6.957 RESID 32 (D): HA 5.049 5.049 4.621 0.428 RESID 32 (D): C 175.876 175.876 175.448 0.428 RESID 32 (D): CA 53.700 53.700 54.073 -0.373 RESID 32 (D): CB 41.780 41.780 41.651 0.129 RESID 32 (D): H 8.025 8.025 7.517 0.508 RESID 33 (L): N 122.121 122.121 116.610 5.511 RESID 33 (L): HA 4.333 4.333 4.678 -0.345 RESID 33 (L): C 174.910 174.910 174.730 0.180 RESID 33 (L): CA 54.333 54.333 53.118 1.215 RESID 33 (L): CB 42.451 42.451 44.279 -1.828 RESID 33 (L): H 7.213 7.213 7.047 0.166 RESID 34 (R): N 116.262 116.262 116.910 -0.648 RESID 34 (R): HA 4.731 4.731 4.454 0.277 RESID 34 (R): C 180.010 180.010 177.514 2.496 RESID 34 (R): CA 55.394 55.394 54.474 0.920 RESID 34 (R): CB 30.203 30.203 32.526 -2.324 RESID 34 (R): H 8.434 8.434 8.206 0.228 RESID 35 (F): N 122.494 122.494 120.173 2.321 RESID 35 (F): HA 4.368 4.368 4.292 0.076 RESID 35 (F): C 178.684 178.684 177.540 1.144 RESID 35 (F): CA 62.854 62.854 62.120 0.734 RESID 35 (F): CB 38.035 38.035 38.657 -0.622 RESID 35 (F): H 8.372 8.372 8.781 -0.409 RESID 36 (E): N 116.928 116.928 120.632 -3.704 RESID 36 (E): HA 4.359 4.359 4.014 0.345 RESID 36 (E): C 178.439 178.439 178.049 0.390 RESID 36 (E): CA 59.213 59.213 59.945 -0.732 RESID 36 (E): CB 29.371 29.371 29.079 0.292 RESID 36 (E): H 9.628 9.628 8.773 0.855 RESID 37 (D): N 118.437 118.437 118.558 -0.121 RESID 37 (D): HA 4.803 4.803 4.445 0.358 RESID 37 (D): C 177.830 177.830 178.004 -0.174 RESID 37 (D): CA 56.451 56.451 56.755 -0.304 RESID 37 (D): CB 41.326 41.326 40.551 0.775 RESID 37 (D): H 7.590 7.590 8.072 -0.482 RESID 38 (I): N 113.604 113.604 111.604 2.000 RESID 38 (I): HA 4.576 4.576 4.552 0.024 RESID 38 (I): C 176.099 176.099 176.489 -0.390 RESID 38 (I): CA 62.157 62.157 61.063 1.094 RESID 38 (I): CB 38.774 38.774 37.919 0.855 RESID 38 (I): H 7.705 7.705 7.463 0.242 RESID 39 (G): N 106.766 106.766 108.515 -1.749 RESID 39 (G): C 176.099 176.099 174.284 1.815 RESID 39 (G): CA 46.338 46.338 45.416 0.922 RESID 39 (G): H 7.736 7.736 7.604 0.132 RESID 40 (Y): N 121.301 121.301 120.304 0.997 RESID 40 (Y): HA 4.587 4.587 4.574 0.013 RESID 40 (Y): C 174.516 174.516 175.211 -0.695 RESID 40 (Y): CA 58.402 58.402 57.779 0.623 RESID 40 (Y): CB 40.246 40.246 38.274 1.972 RESID 40 (Y): H 7.985 7.985 8.333 -0.348 RESID 41 (D): N 123.242 123.242 124.605 -1.363 RESID 41 (D): HA 4.748 4.748 4.475 0.273 RESID 41 (D): C 175.766 175.766 176.495 -0.729 RESID 41 (D): CA 52.574 52.574 56.740 -4.167 RESID 41 (D): CB 41.752 41.752 41.527 0.225 RESID 41 (D): H 8.032 8.032 8.755 -0.723 RESID 42 (S): N 114.147 114.147 110.981 3.166 RESID 42 (S): HA 4.203 4.203 4.367 -0.164 RESID 42 (S): C 175.951 175.951 175.554 0.397 RESID 42 (S): CA 60.495 60.495 58.853 1.642 RESID 42 (S): CB 65.773 65.773 62.843 2.930 RESID 43 (L): N 124.030 124.030 124.224 -0.194 RESID 43 (L): HA 4.253 4.253 4.038 0.215 RESID 43 (L): C 178.993 178.993 177.553 1.440 RESID 43 (L): CA 58.450 58.450 58.066 0.384 RESID 43 (L): CB 41.124 41.124 41.856 -0.732 RESID 43 (L): H 7.823 7.823 8.294 -0.471 RESID 44 (A): N 123.003 123.003 119.676 3.327 RESID 44 (A): HA 4.292 4.292 4.024 0.268 RESID 44 (A): C 181.850 181.850 180.019 1.831 RESID 44 (A): CA 55.114 55.114 54.735 0.379 RESID 44 (A): CB 18.739 18.739 18.007 0.732 RESID 44 (A): H 8.122 8.122 8.293 -0.171 RESID 45 (L): N 120.894 120.894 119.603 1.291 RESID 45 (L): HA 3.889 3.889 4.167 -0.278 RESID 45 (L): C 178.320 178.320 178.760 -0.440 RESID 45 (L): CA 58.231 58.231 57.358 0.872 RESID 45 (L): CB 41.328 41.328 42.104 -0.776 RESID 45 (L): H 8.399 8.399 7.884 0.515 RESID 46 (M): N 119.837 119.837 117.831 2.006 RESID 46 (M): HA 4.195 4.195 4.049 0.146 RESID 46 (M): C 179.596 179.596 178.455 1.141 RESID 46 (M): CA 58.925 58.925 59.432 -0.507 RESID 46 (M): CB 32.262 32.262 32.510 -0.248 RESID 46 (M): H 8.240 8.240 8.612 -0.372 RESID 47 (E): N 120.516 120.516 119.601 0.915 RESID 47 (E): HA 4.196 4.196 4.020 0.176 RESID 47 (E): C 179.213 179.213 179.191 0.022 RESID 47 (E): CA 59.435 59.435 59.341 0.094 RESID 47 (E): CB 29.094 29.094 29.412 -0.318 RESID 47 (E): H 8.460 8.460 8.159 0.301 RESID 48 (T): N 118.558 118.558 116.467 2.091 RESID 48 (T): HA 3.939 3.939 4.063 -0.124 RESID 48 (T): C 176.261 176.261 176.214 0.047 RESID 48 (T): CA 67.890 67.890 66.391 1.499 RESID 48 (T): CB 68.201 68.201 68.716 -0.515 RESID 48 (T): H 8.292 8.292 7.460 0.832 RESID 49 (A): N 123.758 123.758 123.345 0.413 RESID 49 (A): HA 3.923 3.923 3.972 -0.049 RESID 49 (A): C 178.716 178.716 179.433 -0.717 RESID 49 (A): CA 56.172 56.172 55.126 1.046 RESID 49 (A): CB 17.592 17.592 18.103 -0.511 RESID 49 (A): H 8.701 8.701 7.589 1.112 RESID 50 (A): N 119.554 119.554 119.076 0.478 RESID 50 (A): HA 4.260 4.260 4.227 0.033 RESID 50 (A): C 181.260 181.260 179.526 1.734 RESID 50 (A): CA 55.470 55.470 54.610 0.860 RESID 50 (A): CB 18.200 18.200 18.456 -0.256 RESID 50 (A): H 8.186 8.186 8.102 0.084 RESID 51 (R): N 119.700 119.700 117.318 2.382 RESID 51 (R): HA 4.238 4.238 4.245 -0.007 RESID 51 (R): C 179.596 179.596 178.778 0.818 RESID 51 (R): CA 59.234 59.234 57.825 1.409 RESID 51 (R): CB 30.561 30.561 29.840 0.722 RESID 51 (R): H 8.148 8.148 7.785 0.363 RESID 52 (L): N 120.257 120.257 120.746 -0.489 RESID 52 (L): HA 4.313 4.313 4.307 0.006 RESID 52 (L): C 179.220 179.220 178.717 0.503 RESID 52 (L): CA 58.230 58.230 57.714 0.516 RESID 52 (L): CB 42.589 42.589 41.992 0.598 RESID 52 (L): H 8.461 8.461 7.887 0.574 RESID 53 (E): N 119.122 119.122 119.924 -0.802 RESID 53 (E): HA 4.114 4.114 3.952 0.162 RESID 53 (E): C 179.290 179.290 179.512 -0.222 RESID 53 (E): CA 60.110 60.110 60.041 0.069 RESID 53 (E): CB 29.130 29.130 29.543 -0.413 RESID 53 (E): H 8.879 8.879 8.459 0.420 RESID 54 (S): N 112.922 112.922 113.344 -0.422 RESID 54 (S): HA 4.382 4.382 4.205 0.177 RESID 54 (S): C 176.971 176.971 175.970 1.001 RESID 54 (S): CA 61.234 61.234 61.722 -0.488 RESID 54 (S): CB 63.087 63.087 63.113 -0.026 RESID 54 (S): H 8.072 8.072 8.159 -0.087 RESID 55 (R): N 120.579 120.579 121.745 -1.166 RESID 55 (R): HA 4.093 4.093 4.070 0.023 RESID 55 (R): C 177.858 177.858 177.995 -0.137 RESID 55 (R): CA 58.856 58.856 58.413 0.443 RESID 55 (R): CB 30.834 30.834 30.499 0.335 RESID 55 (R): H 8.170 8.170 7.544 0.626 RESID 56 (Y): N 113.335 113.335 115.981 -2.646 RESID 56 (Y): HA 4.696 4.696 4.537 0.159 RESID 56 (Y): C 175.981 175.981 176.110 -0.129 RESID 56 (Y): CA 58.944 58.944 58.998 -0.054 RESID 56 (Y): CB 39.341 39.341 39.311 0.030 RESID 56 (Y): H 8.063 8.063 8.060 0.003 RESID 57 (G): N 109.507 109.507 108.290 1.217 RESID 57 (G): C 174.616 174.616 173.802 0.814 RESID 57 (G): CA 47.315 47.315 45.015 2.300 RESID 57 (G): H 7.946 7.946 8.198 -0.252 RESID 58 (V): N 112.695 112.695 117.068 -4.373 RESID 58 (V): HA 4.648 4.648 4.908 -0.260 RESID 58 (V): C 174.098 174.098 174.075 0.023 RESID 58 (V): CA 59.427 59.427 59.586 -0.159 RESID 58 (V): CB 34.672 34.672 33.903 0.769 RESID 58 (V): H 7.500 7.500 8.040 -0.540 RESID 59 (S): N 117.143 117.143 115.496 1.647 RESID 59 (S): HA 4.812 4.812 4.989 -0.177 RESID 59 (S): C 173.610 173.610 173.635 -0.025 RESID 59 (S): CA 56.928 56.928 57.237 -0.309 RESID 59 (S): CB 64.255 64.255 64.215 0.040 RESID 59 (S): H 8.480 8.480 8.150 0.330 RESID 60 (I): N 125.672 125.672 128.522 -2.850 RESID 60 (I): HA 4.594 4.594 4.400 0.194 RESID 60 (I): CA 57.845 57.845 58.775 -0.930 RESID 60 (I): CB 39.892 39.892 38.458 1.434 RESID 60 (I): H 8.243 8.243 8.986 -0.743 RESID 61 (P): HA 4.542 4.542 4.653 -0.111 RESID 61 (P): C 177.212 177.212 177.028 0.184 RESID 61 (P): CA 63.301 63.301 62.057 1.244 RESID 61 (P): CB 32.700 32.700 32.345 0.355 RESID 62 (D): N 122.080 122.080 121.818 0.262 RESID 62 (D): HA 4.447 4.447 4.204 0.243 RESID 62 (D): C 177.266 177.266 177.800 -0.534 RESID 62 (D): CA 56.794 56.794 56.986 -0.192 RESID 62 (D): CB 40.598 40.598 40.357 0.241 RESID 62 (D): H 8.739 8.739 8.613 0.126 RESID 63 (D): N 116.637 116.637 119.609 -2.972 RESID 63 (D): HA 4.536 4.536 4.458 0.078 RESID 63 (D): C 177.138 177.138 178.177 -1.039 RESID 63 (D): CA 54.719 54.719 56.253 -1.534 RESID 63 (D): CB 39.679 39.679 40.634 -0.955 RESID 63 (D): H 8.542 8.542 8.666 -0.124 RESID 64 (V): N 118.521 118.521 120.160 -1.639 RESID 64 (V): HA 3.885 3.885 3.848 0.037 RESID 64 (V): C 177.138 177.138 177.014 0.124 RESID 64 (V): CA 64.438 64.438 64.475 -0.037 RESID 64 (V): CB 32.334 32.334 31.617 0.717 RESID 64 (V): H 7.442 7.442 7.524 -0.082 RESID 65 (A): N 122.937 122.937 122.934 0.003 RESID 65 (A): HA 4.019 4.019 4.194 -0.175 RESID 65 (A): C 178.120 178.120 178.894 -0.774 RESID 65 (A): CA 54.601 54.601 54.868 -0.267 RESID 65 (A): CB 18.562 18.562 18.528 0.034 RESID 65 (A): H 8.178 8.178 7.347 0.831 RESID 66 (G): N 102.206 102.206 103.916 -1.710 RESID 66 (G): C 174.236 174.236 174.743 -0.507 RESID 66 (G): CA 45.774 45.774 44.825 0.949 RESID 66 (G): H 8.044 8.044 7.741 0.303 RESID 67 (R): N 117.369 117.369 119.796 -2.427 RESID 67 (R): HA 4.598 4.598 4.573 0.025 RESID 67 (R): C 176.280 176.280 175.835 0.445 RESID 67 (R): CA 55.833 55.833 55.817 0.016 RESID 67 (R): CB 31.786 31.786 31.039 0.747 RESID 67 (R): H 7.648 7.648 7.721 -0.073 RESID 68 (V): N 116.597 116.597 115.648 0.949 RESID 68 (V): HA 4.430 4.430 4.374 0.056 RESID 68 (V): C 175.025 175.025 174.434 0.591 RESID 68 (V): CA 61.764 61.764 60.102 1.662 RESID 68 (V): CB 33.350 33.350 33.855 -0.506 RESID 68 (V): H 7.545 7.545 7.307 0.238 RESID 69 (D): N 120.888 120.888 120.604 0.284 RESID 69 (D): HA 5.290 5.290 5.086 0.204 RESID 69 (D): C 176.162 176.162 175.418 0.744 RESID 69 (D): CA 55.378 55.378 55.271 0.107 RESID 69 (D): CB 43.861 43.861 44.428 -0.567 RESID 69 (D): H 9.059 9.059 9.767 -0.708 RESID 70 (T): N 108.220 108.220 112.539 -4.319 RESID 70 (T): HA 4.946 4.946 4.782 0.164 RESID 70 (T): CA 57.688 57.688 58.652 -0.964 RESID 70 (T): CB 71.200 71.200 69.693 1.507 RESID 70 (T): H 7.454 7.454 8.488 -1.034 RESID 71 (P): HA 4.223 4.223 4.327 -0.104 RESID 71 (P): C 177.322 177.322 177.736 -0.414 RESID 71 (P): CA 65.754 65.754 65.270 0.483 RESID 71 (P): CB 32.774 32.774 31.499 1.275 RESID 72 (R): N 117.563 117.563 118.796 -1.233 RESID 72 (R): HA 3.609 3.609 3.836 -0.227 RESID 72 (R): C 177.718 177.718 177.962 -0.244 RESID 72 (R): CA 60.156 60.156 59.732 0.424 RESID 72 (R): CB 30.532 30.532 29.869 0.662 RESID 72 (R): H 9.024 9.024 7.891 1.133 RESID 73 (E): N 116.378 116.378 118.933 -2.555 RESID 73 (E): HA 4.237 4.237 4.273 -0.036 RESID 73 (E): C 179.996 179.996 179.204 0.792 RESID 73 (E): CA 58.893 58.893 58.800 0.093 RESID 73 (E): CB 29.721 29.721 29.240 0.481 RESID 73 (E): H 7.831 7.831 7.821 0.010 RESID 74 (L): N 120.607 120.607 121.259 -0.652 RESID 74 (L): HA 4.272 4.272 4.114 0.158 RESID 74 (L): C 177.033 177.033 178.343 -1.310 RESID 74 (L): CA 58.208 58.208 57.675 0.533 RESID 74 (L): CB 42.252 42.252 42.196 0.056 RESID 74 (L): H 7.764 7.764 7.357 0.407 RESID 75 (L): N 120.986 120.986 120.435 0.551 RESID 75 (L): HA 3.882 3.882 3.933 -0.051 RESID 75 (L): C 178.091 178.091 177.947 0.144 RESID 75 (L): CA 58.433 58.433 58.081 0.352 RESID 75 (L): CB 42.313 42.313 41.676 0.637 RESID 75 (L): H 8.725 8.725 7.602 1.123 RESID 76 (D): N 117.485 117.485 119.788 -2.303 RESID 76 (D): HA 4.473 4.473 4.241 0.232 RESID 76 (D): C 179.996 179.996 178.839 1.157 RESID 76 (D): CA 57.337 57.337 57.837 -0.500 RESID 76 (D): CB 39.834 39.834 40.511 -0.677 RESID 76 (D): H 8.664 8.664 8.394 0.270 RESID 77 (L): N 122.846 122.846 120.770 2.076 RESID 77 (L): HA 4.275 4.275 4.051 0.224 RESID 77 (L): C 179.837 179.837 178.839 0.998 RESID 77 (L): CA 58.235 58.235 58.199 0.036 RESID 77 (L): CB 42.736 42.736 41.588 1.148 RESID 77 (L): H 7.977 7.977 7.950 0.027 RESID 78 (I): N 119.793 119.793 118.995 0.798 RESID 78 (I): HA 3.740 3.740 3.538 0.202 RESID 78 (I): C 177.681 177.681 177.807 -0.126 RESID 78 (I): CA 64.715 64.715 65.555 -0.840 RESID 78 (I): CB 37.440 37.440 37.519 -0.079 RESID 78 (I): H 8.303 8.303 7.577 0.726 RESID 79 (N): N 107.820 107.820 118.573 -10.753 RESID 79 (N): HA 4.900 4.900 4.349 0.551 RESID 79 (N): C 179.380 179.380 178.179 1.201 RESID 79 (N): CA 55.417 55.417 56.417 -1.000 RESID 79 (N): CB 37.201 37.201 38.219 -1.018 RESID 79 (N): H 8.873 8.873 8.678 0.195 RESID 80 (G): N 109.976 109.976 107.219 2.757 RESID 80 (G): C 175.704 175.704 175.818 -0.114 RESID 80 (G): CA 47.052 47.052 46.369 0.683 RESID 80 (G): H 8.383 8.383 8.253 0.130 RESID 81 (A): N 124.020 124.020 125.663 -1.643 RESID 81 (A): HA 4.452 4.452 4.106 0.346 RESID 81 (A): C 180.467 180.467 179.475 0.992 RESID 81 (A): CA 54.255 54.255 54.527 -0.272 RESID 81 (A): CB 18.615 18.615 18.231 0.384 RESID 81 (A): H 7.620 7.620 7.920 -0.300 RESID 82 (L): N 119.821 119.821 117.737 2.084 RESID 82 (L): HA 4.223 4.223 3.955 0.268 RESID 82 (L): C 178.768 178.768 178.669 0.099 RESID 82 (L): CA 56.948 56.948 57.618 -0.670 RESID 82 (L): CB 42.595 42.595 41.414 1.181 RESID 82 (L): H 8.273 8.273 8.313 -0.040 RESID 83 (A): N 121.346 121.346 119.588 1.758 RESID 83 (A): HA 4.283 4.283 4.182 0.101 RESID 83 (A): C 178.632 178.632 178.638 -0.006 RESID 83 (A): CA 53.920 53.920 54.213 -0.293 RESID 83 (A): CB 18.994 18.994 18.359 0.635 RESID 83 (A): H 7.964 7.964 7.635 0.329 RESID 84 (E): N 117.086 117.086 118.950 -1.864 RESID 84 (E): HA 4.382 4.382 4.338 0.044 RESID 84 (E): C 176.261 176.261 177.602 -1.341 RESID 84 (E): CA 56.611 56.611 56.608 0.003 RESID 84 (E): CB 29.936 29.936 30.283 -0.347 RESID 84 (E): H 7.761 7.761 7.888 -0.127 RESID 85 (A): N 124.161 124.161 121.084 3.077 RESID 85 (A): HA 4.489 4.489 4.314 0.175 RESID 85 (A): C 176.530 176.530 176.983 -0.453 RESID 85 (A): CA 52.626 52.626 52.187 0.439 RESID 85 (A): CB 19.492 19.492 19.676 -0.184 RESID 85 (A): H 7.840 7.840 7.602 0.238 N HA C CA CB H RESID 3 (T): 1.675 -0.011 -0.601 0.798 0.775 0.436 RESID 4 (L): -3.195 -0.206 0.325 1.419 0.269 -0.187 RESID 5 (L): 0.536 0.125 1.611 0.055 0.804 1.213 RESID 6 (T): 3.376 0.317 0.388 0.329 2.125 1.150 RESID 7 (T): 0.297 -0.271 0.184 0.709 0.226 0.301 RESID 8 (D): -1.749 0.198 0.476 -0.709 0.880 0.331 RESID 9 (D): 0.485 -0.036 1.256 1.095 0.405 0.231 RESID 10 (L): -0.746 0.148 -0.750 -0.166 0.000 0.331 RESID 11 (R): 1.182 -0.225 -0.711 0.645 0.545 0.437 RESID 12 (R): -2.801 -0.062 0.022 0.871 0.338 0.657 RESID 13 (A): -2.504 0.206 0.200 0.123 0.122 -0.575 RESID 14 (L): 0.555 0.225 1.402 -0.152 -0.200 0.360 RESID 15 (V): 2.213 0.085 1.431 0.126 0.764 1.100 RESID 16 (E): 1.330 0.025 0.982 0.106 0.645 0.572 RESID 17 (S): 0.589 -0.067 0.313 1.531 0.365 0.024 RESID 18 (A): 1.373 -0.054 0.351 0.193 -0.534 0.242 RESID 19 (G): -2.112 ----- -0.559 -0.391 ----- 0.093 RESID 20 (E): -3.773 -0.229 1.430 0.885 -1.568 0.177 RESID 21 (T): -0.974 -0.143 0.430 0.341 0.182 0.191 RESID 22 (D): 2.115 0.012 1.539 0.667 -0.210 -0.351 RESID 23 (G): 0.580 ----- 0.929 0.989 ----- 0.905 RESID 24 (T): 1.081 -0.224 1.179 2.092 -0.561 0.195 RESID 25 (D): 2.272 -0.146 1.320 0.266 -1.418 0.149 RESID 26 (L): -0.950 -0.109 -0.170 0.119 -1.174 -0.137 RESID 27 (S): -0.951 -0.103 -0.682 -0.785 0.509 -0.466 RESID 28 (G): 2.508 ----- 0.956 1.097 ----- -0.216 RESID 29 (D): -0.581 0.126 0.227 -0.248 0.254 0.024 RESID 30 (F): 1.410 0.212 -0.413 -0.221 1.782 0.026 RESID 31 (L): -0.292 -0.468 -0.637 1.970 0.782 0.182 RESID 32 (D): -6.957 0.428 0.428 -0.373 0.129 0.508 RESID 33 (L): 5.511 -0.345 0.180 1.215 -1.828 0.166 RESID 34 (R): -0.648 0.277 2.496 0.920 -2.324 0.228 RESID 35 (F): 2.321 0.076 1.144 0.734 -0.622 -0.409 RESID 36 (E): -3.704 0.345 0.390 -0.732 0.292 0.855 RESID 37 (D): -0.121 0.358 -0.174 -0.304 0.775 -0.482 RESID 38 (I): 2.000 0.024 -0.390 1.094 0.855 0.242 RESID 39 (G): -1.749 ----- 1.815 0.922 ----- 0.132 RESID 40 (Y): 0.997 0.013 -0.695 0.623 1.972 -0.348 RESID 41 (D): -1.363 0.273 -0.729 -4.167 0.225 -0.723 RESID 42 (S): 3.166 -0.164 0.397 1.642 2.930 ----- RESID 43 (L): -0.194 0.215 1.440 0.384 -0.732 -0.471 RESID 44 (A): 3.327 0.268 1.831 0.379 0.732 -0.171 RESID 45 (L): 1.291 -0.278 -0.440 0.872 -0.776 0.515 RESID 46 (M): 2.006 0.146 1.141 -0.507 -0.248 -0.372 RESID 47 (E): 0.915 0.176 0.022 0.094 -0.318 0.301 RESID 48 (T): 2.091 -0.124 0.047 1.499 -0.515 0.832 RESID 49 (A): 0.413 -0.049 -0.717 1.046 -0.511 1.112 RESID 50 (A): 0.478 0.033 1.734 0.860 -0.256 0.084 RESID 51 (R): 2.382 -0.007 0.818 1.409 0.722 0.363 RESID 52 (L): -0.489 0.006 0.503 0.516 0.598 0.574 RESID 53 (E): -0.802 0.162 -0.222 0.069 -0.413 0.420 RESID 54 (S): -0.422 0.177 1.001 -0.488 -0.026 -0.087 RESID 55 (R): -1.166 0.023 -0.137 0.443 0.335 0.626 RESID 56 (Y): -2.646 0.159 -0.129 -0.054 0.030 0.003 RESID 57 (G): 1.217 ----- 0.814 2.300 ----- -0.252 RESID 58 (V): -4.373 -0.260 0.023 -0.159 0.769 -0.540 RESID 59 (S): 1.647 -0.177 -0.025 -0.309 0.040 0.330 RESID 60 (I): -2.850 0.194 ----- -0.930 1.434 -0.743 RESID 61 (P): ----- -0.111 0.184 1.244 0.355 ----- RESID 62 (D): 0.262 0.243 -0.534 -0.192 0.241 0.126 RESID 63 (D): -2.972 0.078 -1.039 -1.534 -0.955 -0.124 RESID 64 (V): -1.639 0.037 0.124 -0.037 0.717 -0.082 RESID 65 (A): 0.003 -0.175 -0.774 -0.267 0.034 0.831 RESID 66 (G): -1.710 ----- -0.507 0.949 ----- 0.303 RESID 67 (R): -2.427 0.025 0.445 0.016 0.747 -0.073 RESID 68 (V): 0.949 0.056 0.591 1.662 -0.506 0.238 RESID 69 (D): 0.284 0.204 0.744 0.107 -0.567 -0.708 RESID 70 (T): -4.319 0.164 ----- -0.964 1.507 -1.034 RESID 71 (P): ----- -0.104 -0.414 0.483 1.275 ----- RESID 72 (R): -1.233 -0.227 -0.244 0.424 0.662 1.133 RESID 73 (E): -2.555 -0.036 0.792 0.093 0.481 0.010 RESID 74 (L): -0.652 0.158 -1.310 0.533 0.056 0.407 RESID 75 (L): 0.551 -0.051 0.144 0.352 0.637 1.123 RESID 76 (D): -2.303 0.232 1.157 -0.500 -0.677 0.270 RESID 77 (L): 2.076 0.224 0.998 0.036 1.148 0.027 RESID 78 (I): 0.798 0.202 -0.126 -0.840 -0.079 0.726 RESID 79 (N): -10.753 0.551 1.201 -1.000 -1.018 0.195 RESID 80 (G): 2.757 ----- -0.114 0.683 ----- 0.130 RESID 81 (A): -1.643 0.346 0.992 -0.272 0.384 -0.300 RESID 82 (L): 2.084 0.268 0.099 -0.670 1.181 -0.040 RESID 83 (A): 1.758 0.101 -0.006 -0.293 0.635 0.329 RESID 84 (E): -1.864 0.044 -1.341 0.003 -0.347 -0.127 RESID 85 (A): 3.077 0.175 -0.453 0.439 -0.184 0.238 DATA CS_STAT_INFO N RMS: 2.453 ppm Count: 81 Average Difference: 0.176 +/- 2.461 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 91 Average Difference: -0.076 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.935 ppm Count: 82 Average Difference: -0.272 +/- 0.900 ppm DATA CS_STAT_INFO CA RMS: 0.942 ppm Count: 84 Average Difference: -0.278 +/- 0.905 ppm DATA CS_STAT_INFO CB RMS: 0.893 ppm Count: 77 Average Difference: -0.204 +/- 0.875 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 80 Average Difference: -0.171 +/- 0.479 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.280 4.280 4.605 -0.325 RESID 2 (A): C 173.689 173.689 176.779 -3.090 RESID 2 (A): CA 52.026 52.026 51.917 0.109 RESID 2 (A): CB 20.087 20.087 19.008 1.079 RESID 3 (T): N 117.470 117.470 119.956 -2.486 RESID 3 (T): HA 4.386 4.386 4.435 -0.049 RESID 3 (T): C 172.917 172.917 173.599 -0.682 RESID 3 (T): CA 62.723 62.723 61.273 1.450 RESID 3 (T): CB 69.857 69.857 68.908 0.949 RESID 3 (T): H 8.666 8.666 8.347 0.319 RESID 4 (L): N 124.455 124.455 127.164 -2.709 RESID 4 (L): HA 4.360 4.360 4.143 0.217 RESID 4 (L): C 177.201 177.201 176.728 0.473 RESID 4 (L): CA 54.852 54.852 55.407 -0.555 RESID 4 (L): CB 42.706 42.706 42.292 0.414 RESID 4 (L): H 8.154 8.154 8.369 -0.215 RESID 5 (L): N 124.433 124.433 122.869 1.564 RESID 5 (L): HA 4.544 4.544 4.517 0.027 RESID 5 (L): C 177.915 177.915 176.901 1.014 RESID 5 (L): CA 55.376 55.376 54.167 1.209 RESID 5 (L): CB 42.862 42.862 42.390 0.472 RESID 5 (L): H 9.421 9.421 7.952 1.469 RESID 6 (T): N 114.654 114.654 112.216 2.438 RESID 6 (T): HA 4.795 4.795 4.721 0.074 RESID 6 (T): C 175.951 175.951 175.784 0.167 RESID 6 (T): CA 60.542 60.542 60.394 0.148 RESID 6 (T): CB 72.503 72.503 70.578 1.925 RESID 6 (T): H 9.044 9.044 9.459 -0.415 RESID 7 (T): N 115.400 115.400 114.389 1.011 RESID 7 (T): HA 3.865 3.865 4.181 -0.316 RESID 7 (T): C 176.562 176.562 175.961 0.601 RESID 7 (T): CA 67.278 67.278 65.633 1.645 RESID 7 (T): CB 68.436 68.436 68.615 -0.179 RESID 7 (T): H 8.840 8.840 8.395 0.445 RESID 8 (D): N 119.982 119.982 122.374 -2.392 RESID 8 (D): HA 4.618 4.618 4.577 0.041 RESID 8 (D): C 178.508 178.508 177.650 0.858 RESID 8 (D): CA 57.797 57.797 56.910 0.887 RESID 8 (D): CB 41.334 41.334 40.989 0.346 RESID 8 (D): H 8.239 8.239 7.863 0.376 RESID 9 (D): N 120.252 120.252 121.646 -1.394 RESID 9 (D): HA 4.543 4.543 4.382 0.161 RESID 9 (D): C 179.377 179.377 178.323 1.054 RESID 9 (D): CA 57.690 57.690 58.456 -0.766 RESID 9 (D): CB 41.697 41.697 40.778 0.919 RESID 9 (D): H 7.891 7.891 7.717 0.174 RESID 10 (L): N 121.161 121.161 120.456 0.705 RESID 10 (L): HA 4.205 4.205 4.109 0.096 RESID 10 (L): C 177.462 177.462 178.201 -0.739 RESID 10 (L): CA 57.960 57.960 58.019 -0.059 RESID 10 (L): CB 42.043 42.043 42.090 -0.047 RESID 10 (L): H 8.047 8.047 7.642 0.405 RESID 11 (R): N 119.706 119.706 119.109 0.597 RESID 11 (R): HA 3.551 3.551 3.746 -0.195 RESID 11 (R): C 177.728 177.728 178.463 -0.735 RESID 11 (R): CA 60.583 60.583 59.825 0.758 RESID 11 (R): CB 30.595 30.595 30.069 0.526 RESID 11 (R): H 8.827 8.827 8.093 0.734 RESID 12 (R): N 115.595 115.595 118.989 -3.394 RESID 12 (R): HA 4.028 4.028 3.985 0.043 RESID 12 (R): C 178.374 178.374 178.571 -0.197 RESID 12 (R): CA 59.735 59.735 59.328 0.407 RESID 12 (R): CB 30.436 30.436 30.090 0.346 RESID 12 (R): H 8.017 8.017 8.364 -0.347 RESID 13 (A): N 119.879 119.879 122.554 -2.675 RESID 13 (A): HA 4.376 4.376 4.135 0.241 RESID 13 (A): C 180.021 180.021 179.577 0.444 RESID 13 (A): CA 55.034 55.034 55.001 0.033 RESID 13 (A): CB 18.637 18.637 18.535 0.102 RESID 13 (A): H 7.718 7.718 8.224 -0.506 RESID 14 (L): N 119.118 119.118 119.491 -0.373 RESID 14 (L): HA 4.370 4.370 4.007 0.363 RESID 14 (L): C 180.305 180.305 178.348 1.957 RESID 14 (L): CA 57.631 57.631 57.717 -0.086 RESID 14 (L): CB 41.789 41.789 41.932 -0.143 RESID 14 (L): H 8.381 8.381 8.047 0.334 RESID 15 (V): N 120.187 120.187 120.542 -0.355 RESID 15 (V): HA 3.923 3.923 3.641 0.282 RESID 15 (V): C 178.980 178.980 178.880 0.100 RESID 15 (V): CA 65.976 65.976 66.731 -0.755 RESID 15 (V): CB 32.062 32.062 31.778 0.284 RESID 15 (V): H 8.465 8.465 7.710 0.755 RESID 16 (E): N 119.725 119.725 119.211 0.514 RESID 16 (E): HA 4.206 4.206 4.060 0.146 RESID 16 (E): C 178.468 178.468 178.046 0.422 RESID 16 (E): CA 58.858 58.858 59.147 -0.289 RESID 16 (E): CB 29.824 29.824 29.515 0.308 RESID 16 (E): H 8.244 8.244 8.547 -0.303 RESID 17 (S): N 113.737 113.737 113.262 0.475 RESID 17 (S): HA 4.559 4.559 4.484 0.075 RESID 17 (S): C 174.220 174.220 174.910 -0.690 RESID 17 (S): CA 59.836 59.836 59.445 0.391 RESID 17 (S): CB 64.116 64.116 63.706 0.410 RESID 17 (S): H 7.801 7.801 7.667 0.134 RESID 18 (A): N 123.111 123.111 123.115 -0.004 RESID 18 (A): HA 4.358 4.358 4.363 -0.005 RESID 18 (A): C 178.204 178.204 177.803 0.401 RESID 18 (A): CA 52.997 52.997 53.477 -0.480 RESID 18 (A): CB 19.943 19.943 19.712 0.231 RESID 18 (A): H 7.840 7.840 7.941 -0.101 RESID 19 (G): N 107.422 107.422 106.578 0.844 RESID 19 (G): C 174.345 174.345 172.754 1.591 RESID 19 (G): CA 45.614 45.614 45.013 0.601 RESID 19 (G): H 8.241 8.241 7.537 0.704 RESID 20 (E): N 120.167 120.167 120.150 0.017 RESID 20 (E): HA 4.476 4.476 4.520 -0.044 RESID 20 (E): C 176.751 176.751 175.713 1.038 RESID 20 (E): CA 56.694 56.694 56.439 0.255 RESID 20 (E): CB 29.981 29.981 30.371 -0.390 RESID 20 (E): H 8.465 8.465 8.469 -0.004 RESID 21 (T): N 113.985 113.985 114.962 -0.977 RESID 21 (T): HA 4.506 4.506 4.558 -0.052 RESID 21 (T): C 174.502 174.502 173.169 1.333 RESID 21 (T): CA 61.751 61.751 61.958 -0.207 RESID 21 (T): CB 70.068 70.068 69.618 0.450 RESID 21 (T): H 8.249 8.249 7.883 0.366 RESID 22 (D): N 122.104 122.104 124.049 -1.945 RESID 22 (D): HA 4.724 4.724 4.580 0.144 RESID 22 (D): C 176.791 176.791 176.912 -0.121 RESID 22 (D): CA 54.670 54.670 55.206 -0.536 RESID 22 (D): CB 40.849 40.849 41.211 -0.362 RESID 22 (D): H 8.485 8.485 7.964 0.521 RESID 23 (G): N 109.344 109.344 110.145 -0.801 RESID 23 (G): C 174.744 174.744 174.221 0.523 RESID 23 (G): CA 45.807 45.807 45.821 -0.014 RESID 23 (G): H 8.489 8.489 8.948 -0.459 RESID 24 (T): N 115.594 115.594 111.354 4.240 RESID 24 (T): HA 4.332 4.332 4.574 -0.242 RESID 24 (T): C 174.200 174.200 173.120 1.080 RESID 24 (T): CA 62.961 62.961 60.276 2.685 RESID 24 (T): CB 69.827 69.827 70.726 -0.899 RESID 24 (T): H 8.106 8.106 7.398 0.708 RESID 25 (D): N 123.567 123.567 119.903 3.664 RESID 25 (D): HA 4.713 4.713 4.818 -0.105 RESID 25 (D): C 176.115 176.115 174.810 1.305 RESID 25 (D): CA 54.341 54.341 53.794 0.547 RESID 25 (D): CB 40.939 40.939 42.234 -1.295 RESID 25 (D): H 8.590 8.590 8.462 0.128 RESID 26 (L): N 123.589 123.589 119.011 4.578 RESID 26 (L): HA 4.361 4.361 4.914 -0.553 RESID 26 (L): C 176.463 176.463 176.354 0.109 RESID 26 (L): CA 54.279 54.279 54.352 -0.073 RESID 26 (L): CB 41.150 41.150 41.389 -0.239 RESID 26 (L): H 8.448 8.448 8.177 0.271 RESID 27 (S): N 115.188 115.188 116.647 -1.459 RESID 27 (S): HA 4.320 4.320 4.450 -0.130 RESID 27 (S): C 175.108 175.108 174.840 0.268 RESID 27 (S): CA 59.694 59.694 60.094 -0.400 RESID 27 (S): CB 64.214 64.214 63.286 0.928 RESID 27 (S): H 8.248 8.248 8.905 -0.657 RESID 28 (G): N 111.343 111.343 109.391 1.952 RESID 28 (G): C 174.255 174.255 172.759 1.496 RESID 28 (G): CA 45.416 45.416 44.823 0.593 RESID 28 (G): H 8.568 8.568 7.850 0.718 RESID 29 (D): N 122.959 122.959 121.687 1.272 RESID 29 (D): HA 4.845 4.845 4.810 0.035 RESID 29 (D): C 176.437 176.437 175.302 1.135 RESID 29 (D): CA 54.266 54.266 53.581 0.685 RESID 29 (D): CB 39.632 39.632 41.516 -1.884 RESID 29 (D): H 8.663 8.663 8.444 0.219 RESID 30 (F): N 121.956 121.956 120.350 1.606 RESID 30 (F): HA 4.723 4.723 4.803 -0.080 RESID 30 (F): C 175.418 175.418 174.408 1.010 RESID 30 (F): CA 57.743 57.743 56.764 0.980 RESID 30 (F): CB 40.403 40.403 39.106 1.297 RESID 30 (F): H 8.048 8.048 8.319 -0.271 RESID 31 (L): N 118.664 118.664 120.552 -1.888 RESID 31 (L): HA 3.323 3.323 3.885 -0.562 RESID 31 (L): C 176.455 176.455 177.888 -1.433 RESID 31 (L): CA 57.861 57.861 56.349 1.512 RESID 31 (L): CB 42.167 42.167 42.045 0.122 RESID 31 (L): H 7.525 7.525 7.926 -0.401 RESID 32 (D): N 111.809 111.809 118.777 -6.968 RESID 32 (D): HA 5.049 5.049 4.509 0.540 RESID 32 (D): C 175.876 175.876 176.618 -0.742 RESID 32 (D): CA 53.700 53.700 54.901 -1.200 RESID 32 (D): CB 41.780 41.780 41.351 0.429 RESID 32 (D): H 8.025 8.025 8.500 -0.475 RESID 33 (L): N 122.121 122.121 120.845 1.276 RESID 33 (L): HA 4.333 4.333 4.396 -0.063 RESID 33 (L): C 174.910 174.910 175.699 -0.789 RESID 33 (L): CA 54.333 54.333 54.378 -0.045 RESID 33 (L): CB 42.451 42.451 43.553 -1.101 RESID 33 (L): H 7.213 7.213 7.721 -0.508 RESID 34 (R): N 116.262 116.262 116.730 -0.468 RESID 34 (R): HA 4.731 4.731 4.377 0.354 RESID 34 (R): C 180.010 180.010 177.742 2.268 RESID 34 (R): CA 55.394 55.394 55.040 0.354 RESID 34 (R): CB 30.203 30.203 31.876 -1.673 RESID 34 (R): H 8.434 8.434 8.169 0.265 RESID 35 (F): N 122.494 122.494 121.131 1.363 RESID 35 (F): HA 4.368 4.368 4.280 0.088 RESID 35 (F): C 178.684 178.684 177.439 1.245 RESID 35 (F): CA 62.854 62.854 62.750 0.104 RESID 35 (F): CB 38.035 38.035 38.679 -0.644 RESID 35 (F): H 8.372 8.372 9.011 -0.640 RESID 36 (E): N 116.928 116.928 118.062 -1.134 RESID 36 (E): HA 4.359 4.359 4.127 0.232 RESID 36 (E): C 178.439 178.439 177.961 0.478 RESID 36 (E): CA 59.213 59.213 59.938 -0.725 RESID 36 (E): CB 29.371 29.371 28.511 0.860 RESID 36 (E): H 9.628 9.628 8.664 0.964 RESID 37 (D): N 118.437 118.437 119.020 -0.583 RESID 37 (D): HA 4.803 4.803 4.469 0.334 RESID 37 (D): C 177.830 177.830 177.700 0.130 RESID 37 (D): CA 56.451 56.451 56.206 0.245 RESID 37 (D): CB 41.326 41.326 40.656 0.670 RESID 37 (D): H 7.590 7.590 7.842 -0.252 RESID 38 (I): N 113.604 113.604 112.835 0.769 RESID 38 (I): HA 4.576 4.576 4.228 0.348 RESID 38 (I): C 176.099 176.099 176.586 -0.487 RESID 38 (I): CA 62.157 62.157 61.957 0.200 RESID 38 (I): CB 38.774 38.774 38.337 0.437 RESID 38 (I): H 7.705 7.705 7.837 -0.132 RESID 39 (G): N 106.766 106.766 108.197 -1.431 RESID 39 (G): C 176.099 176.099 173.825 2.274 RESID 39 (G): CA 46.338 46.338 44.992 1.346 RESID 39 (G): H 7.736 7.736 7.696 0.041 RESID 40 (Y): N 121.301 121.301 119.855 1.446 RESID 40 (Y): HA 4.587 4.587 4.603 -0.016 RESID 40 (Y): C 174.516 174.516 174.910 -0.394 RESID 40 (Y): CA 58.402 58.402 57.703 0.700 RESID 40 (Y): CB 40.246 40.246 39.397 0.849 RESID 40 (Y): H 7.985 7.985 8.306 -0.321 RESID 41 (D): N 123.242 123.242 125.100 -1.858 RESID 41 (D): HA 4.748 4.748 4.553 0.195 RESID 41 (D): C 175.766 175.766 176.298 -0.532 RESID 41 (D): CA 52.574 52.574 56.837 -4.263 RESID 41 (D): CB 41.752 41.752 41.521 0.231 RESID 41 (D): H 8.032 8.032 8.798 -0.766 RESID 42 (S): N 114.147 114.147 112.112 2.035 RESID 42 (S): HA 4.203 4.203 4.411 -0.208 RESID 42 (S): C 175.951 175.951 175.358 0.593 RESID 42 (S): CA 60.495 60.495 58.533 1.962 RESID 42 (S): CB 65.773 65.773 63.155 2.618 RESID 43 (L): N 124.030 124.030 124.416 -0.386 RESID 43 (L): HA 4.253 4.253 4.120 0.133 RESID 43 (L): C 178.993 178.993 177.884 1.109 RESID 43 (L): CA 58.450 58.450 58.272 0.178 RESID 43 (L): CB 41.124 41.124 40.662 0.462 RESID 43 (L): H 7.823 7.823 8.267 -0.444 RESID 44 (A): N 123.003 123.003 120.807 2.196 RESID 44 (A): HA 4.292 4.292 4.194 0.097 RESID 44 (A): C 181.850 181.850 179.764 2.086 RESID 44 (A): CA 55.114 55.114 54.663 0.451 RESID 44 (A): CB 18.739 18.739 18.110 0.629 RESID 44 (A): H 8.122 8.122 8.421 -0.299 RESID 45 (L): N 120.894 120.894 120.100 0.794 RESID 45 (L): HA 3.889 3.889 4.073 -0.184 RESID 45 (L): C 178.320 178.320 178.769 -0.449 RESID 45 (L): CA 58.231 58.231 57.269 0.962 RESID 45 (L): CB 41.328 41.328 42.135 -0.807 RESID 45 (L): H 8.399 8.399 7.911 0.488 RESID 46 (M): N 119.837 119.837 118.054 1.783 RESID 46 (M): HA 4.195 4.195 3.970 0.225 RESID 46 (M): C 179.596 179.596 178.420 1.176 RESID 46 (M): CA 58.925 58.925 59.579 -0.654 RESID 46 (M): CB 32.262 32.262 32.247 0.015 RESID 46 (M): H 8.240 8.240 8.654 -0.414 RESID 47 (E): N 120.516 120.516 118.920 1.596 RESID 47 (E): HA 4.196 4.196 4.082 0.114 RESID 47 (E): C 179.213 179.213 178.776 0.437 RESID 47 (E): CA 59.435 59.435 59.890 -0.455 RESID 47 (E): CB 29.094 29.094 29.194 -0.100 RESID 47 (E): H 8.460 8.460 7.932 0.528 RESID 48 (T): N 118.558 118.558 116.204 2.354 RESID 48 (T): HA 3.939 3.939 4.166 -0.227 RESID 48 (T): C 176.261 176.261 176.874 -0.613 RESID 48 (T): CA 67.890 67.890 65.741 2.149 RESID 48 (T): CB 68.201 68.201 68.684 -0.483 RESID 48 (T): H 8.292 8.292 7.279 1.013 RESID 49 (A): N 123.758 123.758 124.110 -0.352 RESID 49 (A): HA 3.923 3.923 4.039 -0.116 RESID 49 (A): C 178.716 178.716 179.099 -0.383 RESID 49 (A): CA 56.172 56.172 55.011 1.161 RESID 49 (A): CB 17.592 17.592 18.078 -0.486 RESID 49 (A): H 8.701 8.701 7.919 0.782 RESID 50 (A): N 119.554 119.554 119.823 -0.269 RESID 50 (A): HA 4.260 4.260 4.409 -0.149 RESID 50 (A): C 181.260 181.260 179.487 1.773 RESID 50 (A): CA 55.470 55.470 54.667 0.803 RESID 50 (A): CB 18.200 18.200 18.489 -0.289 RESID 50 (A): H 8.186 8.186 8.376 -0.190 RESID 51 (R): N 119.700 119.700 117.727 1.973 RESID 51 (R): HA 4.238 4.238 4.129 0.109 RESID 51 (R): C 179.596 179.596 178.772 0.824 RESID 51 (R): CA 59.234 59.234 58.145 1.089 RESID 51 (R): CB 30.561 30.561 29.559 1.002 RESID 51 (R): H 8.148 8.148 7.787 0.361 RESID 52 (L): N 120.257 120.257 120.559 -0.302 RESID 52 (L): HA 4.313 4.313 4.178 0.135 RESID 52 (L): C 179.220 179.220 178.972 0.248 RESID 52 (L): CA 58.230 58.230 57.795 0.435 RESID 52 (L): CB 42.589 42.589 41.560 1.029 RESID 52 (L): H 8.461 8.461 7.697 0.764 RESID 53 (E): N 119.122 119.122 120.149 -1.027 RESID 53 (E): HA 4.114 4.114 3.970 0.144 RESID 53 (E): C 179.290 179.290 179.458 -0.168 RESID 53 (E): CA 60.110 60.110 59.887 0.223 RESID 53 (E): CB 29.130 29.130 29.398 -0.269 RESID 53 (E): H 8.879 8.879 8.521 0.358 RESID 54 (S): N 112.922 112.922 113.914 -0.992 RESID 54 (S): HA 4.382 4.382 4.266 0.116 RESID 54 (S): C 176.971 176.971 175.477 1.494 RESID 54 (S): CA 61.234 61.234 61.535 -0.301 RESID 54 (S): CB 63.087 63.087 63.113 -0.026 RESID 54 (S): H 8.072 8.072 8.208 -0.136 RESID 55 (R): N 120.579 120.579 119.882 0.697 RESID 55 (R): HA 4.093 4.093 4.062 0.031 RESID 55 (R): C 177.858 177.858 177.540 0.318 RESID 55 (R): CA 58.856 58.856 58.238 0.618 RESID 55 (R): CB 30.834 30.834 30.706 0.128 RESID 55 (R): H 8.170 8.170 7.493 0.677 RESID 56 (Y): N 113.335 113.335 115.810 -2.475 RESID 56 (Y): HA 4.696 4.696 4.572 0.124 RESID 56 (Y): C 175.981 175.981 175.465 0.516 RESID 56 (Y): CA 58.944 58.944 57.740 1.204 RESID 56 (Y): CB 39.341 39.341 39.103 0.237 RESID 56 (Y): H 8.063 8.063 8.012 0.051 RESID 57 (G): N 109.507 109.507 109.235 0.272 RESID 57 (G): C 174.616 174.616 174.174 0.442 RESID 57 (G): CA 47.315 47.315 45.455 1.860 RESID 57 (G): H 7.946 7.946 7.987 -0.041 RESID 58 (V): N 112.695 112.695 115.960 -3.265 RESID 58 (V): HA 4.648 4.648 4.792 -0.144 RESID 58 (V): C 174.098 174.098 174.399 -0.301 RESID 58 (V): CA 59.427 59.427 59.534 -0.107 RESID 58 (V): CB 34.672 34.672 34.133 0.539 RESID 58 (V): H 7.500 7.500 7.670 -0.170 RESID 59 (S): N 117.143 117.143 115.912 1.231 RESID 59 (S): HA 4.812 4.812 4.916 -0.104 RESID 59 (S): C 173.610 173.610 173.739 -0.129 RESID 59 (S): CA 56.928 56.928 57.340 -0.412 RESID 59 (S): CB 64.255 64.255 64.786 -0.531 RESID 59 (S): H 8.480 8.480 8.199 0.281 RESID 60 (I): N 125.672 125.672 128.010 -2.338 RESID 60 (I): HA 4.594 4.594 4.427 0.167 RESID 60 (I): CA 57.845 57.845 57.752 0.093 RESID 60 (I): CB 39.892 39.892 37.644 2.248 RESID 60 (I): H 8.243 8.243 9.109 -0.866 RESID 61 (P): HA 4.542 4.542 4.666 -0.124 RESID 61 (P): C 177.212 177.212 177.556 -0.344 RESID 61 (P): CA 63.301 63.301 62.351 0.950 RESID 61 (P): CB 32.700 32.700 32.626 0.074 RESID 62 (D): N 122.080 122.080 123.633 -1.553 RESID 62 (D): HA 4.447 4.447 4.160 0.287 RESID 62 (D): C 177.266 177.266 178.114 -0.848 RESID 62 (D): CA 56.794 56.794 58.240 -1.446 RESID 62 (D): CB 40.598 40.598 40.584 0.014 RESID 62 (D): H 8.739 8.739 8.779 -0.040 RESID 63 (D): N 116.637 116.637 117.555 -0.918 RESID 63 (D): HA 4.536 4.536 4.392 0.144 RESID 63 (D): C 177.138 177.138 177.786 -0.648 RESID 63 (D): CA 54.719 54.719 56.817 -2.098 RESID 63 (D): CB 39.679 39.679 40.864 -1.185 RESID 63 (D): H 8.542 8.542 8.516 0.026 RESID 64 (V): N 118.521 118.521 119.112 -0.591 RESID 64 (V): HA 3.885 3.885 3.901 -0.016 RESID 64 (V): C 177.138 177.138 177.923 -0.785 RESID 64 (V): CA 64.438 64.438 64.585 -0.147 RESID 64 (V): CB 32.334 32.334 31.867 0.467 RESID 64 (V): H 7.442 7.442 7.359 0.083 RESID 65 (A): N 122.937 122.937 122.865 0.072 RESID 65 (A): HA 4.019 4.019 4.207 -0.188 RESID 65 (A): C 178.120 178.120 179.549 -1.429 RESID 65 (A): CA 54.601 54.601 54.799 -0.198 RESID 65 (A): CB 18.562 18.562 18.090 0.472 RESID 65 (A): H 8.178 8.178 8.374 -0.196 RESID 66 (G): N 102.206 102.206 104.579 -2.373 RESID 66 (G): C 174.236 174.236 174.892 -0.656 RESID 66 (G): CA 45.774 45.774 45.308 0.466 RESID 66 (G): H 8.044 8.044 7.853 0.191 RESID 67 (R): N 117.369 117.369 119.696 -2.327 RESID 67 (R): HA 4.598 4.598 4.583 0.015 RESID 67 (R): C 176.280 176.280 175.468 0.812 RESID 67 (R): CA 55.833 55.833 55.344 0.488 RESID 67 (R): CB 31.786 31.786 31.088 0.698 RESID 67 (R): H 7.648 7.648 7.711 -0.063 RESID 68 (V): N 116.597 116.597 118.680 -2.083 RESID 68 (V): HA 4.430 4.430 4.248 0.182 RESID 68 (V): C 175.025 175.025 174.870 0.155 RESID 68 (V): CA 61.764 61.764 61.856 -0.092 RESID 68 (V): CB 33.350 33.350 31.923 1.427 RESID 68 (V): H 7.545 7.545 7.288 0.257 RESID 69 (D): N 120.888 120.888 127.063 -6.175 RESID 69 (D): HA 5.290 5.290 4.820 0.470 RESID 69 (D): C 176.162 176.162 175.897 0.265 RESID 69 (D): CA 55.378 55.378 56.408 -1.030 RESID 69 (D): CB 43.861 43.861 42.549 1.312 RESID 69 (D): H 9.059 9.059 8.924 0.135 RESID 70 (T): N 108.220 108.220 109.556 -1.336 RESID 70 (T): HA 4.946 4.946 4.723 0.223 RESID 70 (T): CA 57.688 57.688 58.217 -0.529 RESID 70 (T): CB 71.200 71.200 70.300 0.900 RESID 70 (T): H 7.454 7.454 8.257 -0.803 RESID 71 (P): HA 4.223 4.223 4.267 -0.044 RESID 71 (P): C 177.322 177.322 177.812 -0.490 RESID 71 (P): CA 65.754 65.754 65.623 0.131 RESID 71 (P): CB 32.774 32.774 31.517 1.257 RESID 72 (R): N 117.563 117.563 118.403 -0.840 RESID 72 (R): HA 3.609 3.609 3.833 -0.224 RESID 72 (R): C 177.718 177.718 177.941 -0.223 RESID 72 (R): CA 60.156 60.156 59.800 0.356 RESID 72 (R): CB 30.532 30.532 29.837 0.695 RESID 72 (R): H 9.024 9.024 7.886 1.138 RESID 73 (E): N 116.378 116.378 119.172 -2.794 RESID 73 (E): HA 4.237 4.237 4.314 -0.077 RESID 73 (E): C 179.996 179.996 179.301 0.695 RESID 73 (E): CA 58.893 58.893 58.856 0.037 RESID 73 (E): CB 29.721 29.721 29.301 0.420 RESID 73 (E): H 7.831 7.831 7.809 0.022 RESID 74 (L): N 120.607 120.607 121.092 -0.485 RESID 74 (L): HA 4.272 4.272 4.148 0.124 RESID 74 (L): C 177.033 177.033 178.455 -1.422 RESID 74 (L): CA 58.208 58.208 57.522 0.686 RESID 74 (L): CB 42.252 42.252 42.273 -0.021 RESID 74 (L): H 7.764 7.764 7.372 0.392 RESID 75 (L): N 120.986 120.986 120.741 0.245 RESID 75 (L): HA 3.882 3.882 3.913 -0.031 RESID 75 (L): C 178.091 178.091 178.044 0.047 RESID 75 (L): CA 58.433 58.433 58.149 0.284 RESID 75 (L): CB 42.313 42.313 41.672 0.641 RESID 75 (L): H 8.725 8.725 7.993 0.732 RESID 76 (D): N 117.485 117.485 119.701 -2.216 RESID 76 (D): HA 4.473 4.473 4.244 0.229 RESID 76 (D): C 179.996 179.996 178.799 1.197 RESID 76 (D): CA 57.337 57.337 57.684 -0.347 RESID 76 (D): CB 39.834 39.834 40.309 -0.475 RESID 76 (D): H 8.664 8.664 8.520 0.144 RESID 77 (L): N 122.846 122.846 119.852 2.994 RESID 77 (L): HA 4.275 4.275 4.052 0.223 RESID 77 (L): C 179.837 179.837 179.035 0.802 RESID 77 (L): CA 58.235 58.235 58.235 0.000 RESID 77 (L): CB 42.736 42.736 41.540 1.196 RESID 77 (L): H 7.977 7.977 7.861 0.116 RESID 78 (I): N 119.793 119.793 118.500 1.293 RESID 78 (I): HA 3.740 3.740 3.602 0.138 RESID 78 (I): C 177.681 177.681 177.780 -0.099 RESID 78 (I): CA 64.715 64.715 65.064 -0.349 RESID 78 (I): CB 37.440 37.440 37.631 -0.191 RESID 78 (I): H 8.303 8.303 7.348 0.955 RESID 79 (N): N 107.820 107.820 118.748 -10.928 RESID 79 (N): HA 4.900 4.900 4.337 0.563 RESID 79 (N): C 179.380 179.380 178.211 1.169 RESID 79 (N): CA 55.417 55.417 56.315 -0.898 RESID 79 (N): CB 37.201 37.201 38.257 -1.056 RESID 79 (N): H 8.873 8.873 8.468 0.405 RESID 80 (G): N 109.976 109.976 107.047 2.929 RESID 80 (G): C 175.704 175.704 175.873 -0.169 RESID 80 (G): CA 47.052 47.052 46.607 0.445 RESID 80 (G): H 8.383 8.383 8.470 -0.087 RESID 81 (A): N 124.020 124.020 125.617 -1.597 RESID 81 (A): HA 4.452 4.452 4.141 0.311 RESID 81 (A): C 180.467 180.467 179.423 1.044 RESID 81 (A): CA 54.255 54.255 54.446 -0.190 RESID 81 (A): CB 18.615 18.615 18.213 0.402 RESID 81 (A): H 7.620 7.620 7.607 0.013 RESID 82 (L): N 119.821 119.821 117.149 2.672 RESID 82 (L): HA 4.223 4.223 3.944 0.279 RESID 82 (L): C 178.768 178.768 178.128 0.640 RESID 82 (L): CA 56.948 56.948 57.409 -0.461 RESID 82 (L): CB 42.595 42.595 41.571 1.024 RESID 82 (L): H 8.273 8.273 7.969 0.304 RESID 83 (A): N 121.346 121.346 118.071 3.275 RESID 83 (A): HA 4.283 4.283 4.216 0.067 RESID 83 (A): C 178.632 178.632 178.954 -0.322 RESID 83 (A): CA 53.920 53.920 53.810 0.109 RESID 83 (A): CB 18.994 18.994 18.523 0.471 RESID 83 (A): H 7.964 7.964 7.422 0.542 RESID 84 (E): N 117.086 117.086 117.976 -0.890 RESID 84 (E): HA 4.382 4.382 4.215 0.167 RESID 84 (E): C 176.261 176.261 177.072 -0.811 RESID 84 (E): CA 56.611 56.611 57.487 -0.876 RESID 84 (E): CB 29.936 29.936 30.129 -0.193 RESID 84 (E): H 7.761 7.761 7.768 -0.007 RESID 85 (A): N 124.161 124.161 122.862 1.299 RESID 85 (A): HA 4.489 4.489 4.551 -0.062 RESID 85 (A): C 176.530 176.530 176.076 0.454 RESID 85 (A): CA 52.626 52.626 50.663 1.963 RESID 85 (A): CB 19.492 19.492 18.559 0.933 RESID 85 (A): H 7.840 7.840 7.457 0.383 N HA C CA CB H RESID 3 (T): -2.486 -0.049 -0.682 1.450 0.949 0.319 RESID 4 (L): -2.709 0.217 0.473 -0.555 0.414 -0.215 RESID 5 (L): 1.564 0.027 1.014 1.209 0.472 1.469 RESID 6 (T): 2.438 0.074 0.167 0.148 1.925 -0.415 RESID 7 (T): 1.011 -0.316 0.601 1.645 -0.179 0.445 RESID 8 (D): -2.392 0.041 0.858 0.887 0.346 0.376 RESID 9 (D): -1.394 0.161 1.054 -0.766 0.919 0.174 RESID 10 (L): 0.705 0.096 -0.739 -0.059 -0.047 0.405 RESID 11 (R): 0.597 -0.195 -0.735 0.758 0.526 0.734 RESID 12 (R): -3.394 0.043 -0.197 0.407 0.346 -0.347 RESID 13 (A): -2.675 0.241 0.444 0.033 0.102 -0.506 RESID 14 (L): -0.373 0.363 1.957 -0.086 -0.143 0.334 RESID 15 (V): -0.355 0.282 0.100 -0.755 0.284 0.755 RESID 16 (E): 0.514 0.146 0.422 -0.289 0.308 -0.303 RESID 17 (S): 0.475 0.075 -0.690 0.391 0.410 0.134 RESID 18 (A): -0.004 -0.005 0.401 -0.480 0.231 -0.101 RESID 19 (G): 0.844 ----- 1.591 0.601 ----- 0.704 RESID 20 (E): 0.017 -0.044 1.038 0.255 -0.390 -0.004 RESID 21 (T): -0.977 -0.052 1.333 -0.207 0.450 0.366 RESID 22 (D): -1.945 0.144 -0.121 -0.536 -0.362 0.521 RESID 23 (G): -0.801 ----- 0.523 -0.014 ----- -0.459 RESID 24 (T): 4.240 -0.242 1.080 2.685 -0.899 0.708 RESID 25 (D): 3.664 -0.105 1.305 0.547 -1.295 0.128 RESID 26 (L): 4.578 -0.553 0.109 -0.073 -0.239 0.271 RESID 27 (S): -1.459 -0.130 0.268 -0.400 0.928 -0.657 RESID 28 (G): 1.952 ----- 1.496 0.593 ----- 0.718 RESID 29 (D): 1.272 0.035 1.135 0.685 -1.884 0.219 RESID 30 (F): 1.606 -0.080 1.010 0.980 1.297 -0.271 RESID 31 (L): -1.888 -0.562 -1.433 1.512 0.122 -0.401 RESID 32 (D): -6.968 0.540 -0.742 -1.200 0.429 -0.475 RESID 33 (L): 1.276 -0.063 -0.789 -0.045 -1.101 -0.508 RESID 34 (R): -0.468 0.354 2.268 0.354 -1.673 0.265 RESID 35 (F): 1.363 0.088 1.245 0.104 -0.644 -0.640 RESID 36 (E): -1.134 0.232 0.478 -0.725 0.860 0.964 RESID 37 (D): -0.583 0.334 0.130 0.245 0.670 -0.252 RESID 38 (I): 0.769 0.348 -0.487 0.200 0.437 -0.132 RESID 39 (G): -1.431 ----- 2.274 1.346 ----- 0.041 RESID 40 (Y): 1.446 -0.016 -0.394 0.700 0.849 -0.321 RESID 41 (D): -1.858 0.195 -0.532 -4.263 0.231 -0.766 RESID 42 (S): 2.035 -0.208 0.593 1.962 2.618 ----- RESID 43 (L): -0.386 0.133 1.109 0.178 0.462 -0.444 RESID 44 (A): 2.196 0.097 2.086 0.451 0.629 -0.299 RESID 45 (L): 0.794 -0.184 -0.449 0.962 -0.807 0.488 RESID 46 (M): 1.783 0.225 1.176 -0.654 0.015 -0.414 RESID 47 (E): 1.596 0.114 0.437 -0.455 -0.100 0.528 RESID 48 (T): 2.354 -0.227 -0.613 2.149 -0.483 1.013 RESID 49 (A): -0.352 -0.116 -0.383 1.161 -0.486 0.782 RESID 50 (A): -0.269 -0.149 1.773 0.803 -0.289 -0.190 RESID 51 (R): 1.973 0.109 0.824 1.089 1.002 0.361 RESID 52 (L): -0.302 0.135 0.248 0.435 1.029 0.764 RESID 53 (E): -1.027 0.144 -0.168 0.223 -0.269 0.358 RESID 54 (S): -0.992 0.116 1.494 -0.301 -0.026 -0.136 RESID 55 (R): 0.697 0.031 0.318 0.618 0.128 0.677 RESID 56 (Y): -2.475 0.124 0.516 1.204 0.237 0.051 RESID 57 (G): 0.272 ----- 0.442 1.860 ----- -0.041 RESID 58 (V): -3.265 -0.144 -0.301 -0.107 0.539 -0.170 RESID 59 (S): 1.231 -0.104 -0.129 -0.412 -0.531 0.281 RESID 60 (I): -2.338 0.167 ----- 0.093 2.248 -0.866 RESID 61 (P): ----- -0.124 -0.344 0.950 0.074 ----- RESID 62 (D): -1.553 0.287 -0.848 -1.446 0.014 -0.040 RESID 63 (D): -0.918 0.144 -0.648 -2.098 -1.185 0.026 RESID 64 (V): -0.591 -0.016 -0.785 -0.147 0.467 0.083 RESID 65 (A): 0.072 -0.188 -1.429 -0.198 0.472 -0.196 RESID 66 (G): -2.373 ----- -0.656 0.466 ----- 0.191 RESID 67 (R): -2.327 0.015 0.812 0.488 0.698 -0.063 RESID 68 (V): -2.083 0.182 0.155 -0.092 1.427 0.257 RESID 69 (D): -6.175 0.470 0.265 -1.030 1.312 0.135 RESID 70 (T): -1.336 0.223 ----- -0.529 0.900 -0.803 RESID 71 (P): ----- -0.044 -0.490 0.131 1.257 ----- RESID 72 (R): -0.840 -0.224 -0.223 0.356 0.695 1.138 RESID 73 (E): -2.794 -0.077 0.695 0.037 0.420 0.022 RESID 74 (L): -0.485 0.124 -1.422 0.686 -0.021 0.392 RESID 75 (L): 0.245 -0.031 0.047 0.284 0.641 0.732 RESID 76 (D): -2.216 0.229 1.197 -0.347 -0.475 0.144 RESID 77 (L): 2.994 0.223 0.802 0.000 1.196 0.116 RESID 78 (I): 1.293 0.138 -0.099 -0.349 -0.191 0.955 RESID 79 (N): -10.928 0.563 1.169 -0.898 -1.056 0.405 RESID 80 (G): 2.929 ----- -0.169 0.445 ----- -0.087 RESID 81 (A): -1.597 0.311 1.044 -0.190 0.402 0.013 RESID 82 (L): 2.672 0.279 0.640 -0.461 1.024 0.304 RESID 83 (A): 3.275 0.067 -0.322 0.109 0.471 0.542 RESID 84 (E): -0.890 0.167 -0.811 -0.876 -0.193 -0.007 RESID 85 (A): 1.299 -0.062 0.454 1.963 0.933 0.383 DATA CS_STAT_INFO N RMS: 2.411 ppm Count: 81 Average Difference: 0.293 +/- 2.408 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 91 Average Difference: -0.083 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.973 ppm Count: 82 Average Difference: -0.270 +/- 0.940 ppm DATA CS_STAT_INFO CA RMS: 0.978 ppm Count: 84 Average Difference: -0.189 +/- 0.965 ppm DATA CS_STAT_INFO CB RMS: 0.846 ppm Count: 77 Average Difference: -0.272 +/- 0.806 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 80 Average Difference: -0.133 +/- 0.480 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.280 4.280 4.352 -0.072 RESID 2 (A): C 173.689 173.689 177.436 -3.747 RESID 2 (A): CA 52.026 52.026 52.660 -0.634 RESID 2 (A): CB 20.087 20.087 18.846 1.241 RESID 3 (T): N 117.470 117.470 121.624 -4.154 RESID 3 (T): HA 4.386 4.386 4.364 0.022 RESID 3 (T): C 172.917 172.917 173.414 -0.497 RESID 3 (T): CA 62.723 62.723 61.887 0.836 RESID 3 (T): CB 69.857 69.857 68.745 1.112 RESID 3 (T): H 8.666 8.666 8.397 0.269 RESID 4 (L): N 124.455 124.455 127.418 -2.963 RESID 4 (L): HA 4.360 4.360 4.080 0.280 RESID 4 (L): C 177.201 177.201 177.137 0.064 RESID 4 (L): CA 54.852 54.852 54.786 0.066 RESID 4 (L): CB 42.706 42.706 42.272 0.434 RESID 4 (L): H 8.154 8.154 8.067 0.087 RESID 5 (L): N 124.433 124.433 121.376 3.057 RESID 5 (L): HA 4.544 4.544 4.607 -0.063 RESID 5 (L): C 177.915 177.915 177.256 0.659 RESID 5 (L): CA 55.376 55.376 54.531 0.845 RESID 5 (L): CB 42.862 42.862 42.654 0.208 RESID 5 (L): H 9.421 9.421 7.839 1.582 RESID 6 (T): N 114.654 114.654 110.747 3.907 RESID 6 (T): HA 4.795 4.795 4.578 0.217 RESID 6 (T): C 175.951 175.951 175.860 0.091 RESID 6 (T): CA 60.542 60.542 60.901 -0.359 RESID 6 (T): CB 72.503 72.503 70.108 2.395 RESID 6 (T): H 9.044 9.044 8.281 0.763 RESID 7 (T): N 115.400 115.400 115.114 0.286 RESID 7 (T): HA 3.865 3.865 4.276 -0.411 RESID 7 (T): C 176.562 176.562 176.225 0.337 RESID 7 (T): CA 67.278 67.278 65.022 2.256 RESID 7 (T): CB 68.436 68.436 68.981 -0.545 RESID 7 (T): H 8.840 8.840 8.377 0.463 RESID 8 (D): N 119.982 119.982 121.787 -1.805 RESID 8 (D): HA 4.618 4.618 4.541 0.077 RESID 8 (D): C 178.508 178.508 177.861 0.647 RESID 8 (D): CA 57.797 57.797 57.431 0.366 RESID 8 (D): CB 41.334 41.334 40.965 0.369 RESID 8 (D): H 8.239 8.239 8.368 -0.129 RESID 9 (D): N 120.252 120.252 120.299 -0.047 RESID 9 (D): HA 4.543 4.543 4.448 0.095 RESID 9 (D): C 179.377 179.377 178.362 1.015 RESID 9 (D): CA 57.690 57.690 57.071 0.619 RESID 9 (D): CB 41.697 41.697 41.192 0.505 RESID 9 (D): H 7.891 7.891 7.613 0.278 RESID 10 (L): N 121.161 121.161 121.069 0.092 RESID 10 (L): HA 4.205 4.205 4.046 0.159 RESID 10 (L): C 177.462 177.462 178.161 -0.699 RESID 10 (L): CA 57.960 57.960 58.032 -0.072 RESID 10 (L): CB 42.043 42.043 41.907 0.136 RESID 10 (L): H 8.047 8.047 7.562 0.485 RESID 11 (R): N 119.706 119.706 118.660 1.046 RESID 11 (R): HA 3.551 3.551 3.482 0.069 RESID 11 (R): C 177.728 177.728 178.600 -0.872 RESID 11 (R): CA 60.583 60.583 59.459 1.124 RESID 11 (R): CB 30.595 30.595 29.973 0.622 RESID 11 (R): H 8.827 8.827 8.100 0.727 RESID 12 (R): N 115.595 115.595 118.563 -2.968 RESID 12 (R): HA 4.028 4.028 4.035 -0.007 RESID 12 (R): C 178.374 178.374 178.654 -0.280 RESID 12 (R): CA 59.735 59.735 58.935 0.800 RESID 12 (R): CB 30.436 30.436 30.187 0.249 RESID 12 (R): H 8.017 8.017 7.793 0.224 RESID 13 (A): N 119.879 119.879 121.961 -2.082 RESID 13 (A): HA 4.376 4.376 4.411 -0.035 RESID 13 (A): C 180.021 180.021 179.646 0.375 RESID 13 (A): CA 55.034 55.034 54.442 0.592 RESID 13 (A): CB 18.637 18.637 18.631 0.006 RESID 13 (A): H 7.718 7.718 8.370 -0.652 RESID 14 (L): N 119.118 119.118 117.713 1.405 RESID 14 (L): HA 4.370 4.370 4.127 0.243 RESID 14 (L): C 180.305 180.305 177.911 2.394 RESID 14 (L): CA 57.631 57.631 56.919 0.712 RESID 14 (L): CB 41.789 41.789 42.147 -0.357 RESID 14 (L): H 8.381 8.381 7.539 0.842 RESID 15 (V): N 120.187 120.187 119.141 1.046 RESID 15 (V): HA 3.923 3.923 3.857 0.066 RESID 15 (V): C 178.980 178.980 178.280 0.700 RESID 15 (V): CA 65.976 65.976 65.445 0.531 RESID 15 (V): CB 32.062 32.062 31.607 0.455 RESID 15 (V): H 8.465 8.465 7.467 0.998 RESID 16 (E): N 119.725 119.725 118.771 0.954 RESID 16 (E): HA 4.206 4.206 4.037 0.169 RESID 16 (E): C 178.468 178.468 177.581 0.887 RESID 16 (E): CA 58.858 58.858 59.057 -0.199 RESID 16 (E): CB 29.824 29.824 29.032 0.792 RESID 16 (E): H 8.244 8.244 7.530 0.714 RESID 17 (S): N 113.737 113.737 112.091 1.646 RESID 17 (S): HA 4.559 4.559 4.402 0.157 RESID 17 (S): C 174.220 174.220 174.534 -0.314 RESID 17 (S): CA 59.836 59.836 58.916 0.920 RESID 17 (S): CB 64.116 64.116 63.013 1.103 RESID 17 (S): H 7.801 7.801 8.320 -0.519 RESID 18 (A): N 123.111 123.111 122.748 0.363 RESID 18 (A): HA 4.358 4.358 4.487 -0.129 RESID 18 (A): C 178.204 178.204 176.900 1.304 RESID 18 (A): CA 52.997 52.997 52.895 0.102 RESID 18 (A): CB 19.943 19.943 19.883 0.060 RESID 18 (A): H 7.840 7.840 7.691 0.149 RESID 19 (G): N 107.422 107.422 106.119 1.303 RESID 19 (G): C 174.345 174.345 173.588 0.757 RESID 19 (G): CA 45.614 45.614 46.001 -0.387 RESID 19 (G): H 8.241 8.241 7.928 0.313 RESID 20 (E): N 120.167 120.167 119.149 1.018 RESID 20 (E): HA 4.476 4.476 4.583 -0.107 RESID 20 (E): C 176.751 176.751 176.965 -0.214 RESID 20 (E): CA 56.694 56.694 57.612 -0.918 RESID 20 (E): CB 29.981 29.981 31.107 -1.126 RESID 20 (E): H 8.465 8.465 9.309 -0.844 RESID 21 (T): N 113.985 113.985 114.139 -0.154 RESID 21 (T): HA 4.506 4.506 4.468 0.038 RESID 21 (T): C 174.502 174.502 173.750 0.752 RESID 21 (T): CA 61.751 61.751 62.733 -0.982 RESID 21 (T): CB 70.068 70.068 67.144 2.924 RESID 21 (T): H 8.249 8.249 8.332 -0.083 RESID 22 (D): N 122.104 122.104 119.696 2.408 RESID 22 (D): HA 4.724 4.724 4.740 -0.016 RESID 22 (D): C 176.791 176.791 175.652 1.139 RESID 22 (D): CA 54.670 54.670 54.218 0.452 RESID 22 (D): CB 40.849 40.849 42.255 -1.407 RESID 22 (D): H 8.485 8.485 7.916 0.569 RESID 23 (G): N 109.344 109.344 108.470 0.874 RESID 23 (G): C 174.744 174.744 173.434 1.310 RESID 23 (G): CA 45.807 45.807 44.783 1.024 RESID 23 (G): H 8.489 8.489 7.545 0.944 RESID 24 (T): N 115.594 115.594 113.215 2.379 RESID 24 (T): HA 4.332 4.332 4.567 -0.235 RESID 24 (T): C 174.200 174.200 174.523 -0.323 RESID 24 (T): CA 62.961 62.961 60.218 2.743 RESID 24 (T): CB 69.827 69.827 70.280 -0.453 RESID 24 (T): H 8.106 8.106 8.297 -0.191 RESID 25 (D): N 123.567 123.567 123.258 0.309 RESID 25 (D): HA 4.713 4.713 4.859 -0.146 RESID 25 (D): C 176.115 176.115 175.735 0.380 RESID 25 (D): CA 54.341 54.341 53.907 0.434 RESID 25 (D): CB 40.939 40.939 41.119 -0.180 RESID 25 (D): H 8.590 8.590 8.528 0.062 RESID 26 (L): N 123.589 123.589 127.787 -4.198 RESID 26 (L): HA 4.361 4.361 4.348 0.013 RESID 26 (L): C 176.463 176.463 175.790 0.673 RESID 26 (L): CA 54.279 54.279 54.864 -0.585 RESID 26 (L): CB 41.150 41.150 40.234 0.916 RESID 26 (L): H 8.448 8.448 8.692 -0.244 RESID 27 (S): N 115.188 115.188 116.973 -1.785 RESID 27 (S): HA 4.320 4.320 4.674 -0.354 RESID 27 (S): C 175.108 175.108 175.348 -0.240 RESID 27 (S): CA 59.694 59.694 57.446 2.248 RESID 27 (S): CB 64.214 64.214 65.336 -1.122 RESID 27 (S): H 8.248 8.248 8.011 0.237 RESID 28 (G): N 111.343 111.343 113.444 -2.101 RESID 28 (G): C 174.255 174.255 173.511 0.744 RESID 28 (G): CA 45.416 45.416 45.823 -0.407 RESID 28 (G): H 8.568 8.568 8.762 -0.194 RESID 29 (D): N 122.959 122.959 120.346 2.613 RESID 29 (D): HA 4.845 4.845 4.767 0.078 RESID 29 (D): C 176.437 176.437 174.871 1.566 RESID 29 (D): CA 54.266 54.266 53.233 1.033 RESID 29 (D): CB 39.632 39.632 42.905 -3.273 RESID 29 (D): H 8.663 8.663 7.918 0.745 RESID 30 (F): N 121.956 121.956 118.039 3.917 RESID 30 (F): HA 4.723 4.723 4.813 -0.090 RESID 30 (F): C 175.418 175.418 174.154 1.264 RESID 30 (F): CA 57.743 57.743 57.429 0.314 RESID 30 (F): CB 40.403 40.403 40.034 0.369 RESID 30 (F): H 8.048 8.048 8.055 -0.007 RESID 31 (L): N 118.664 118.664 120.153 -1.489 RESID 31 (L): HA 3.323 3.323 3.896 -0.573 RESID 31 (L): C 176.455 176.455 177.333 -0.878 RESID 31 (L): CA 57.861 57.861 56.416 1.445 RESID 31 (L): CB 42.167 42.167 42.352 -0.185 RESID 31 (L): H 7.525 7.525 8.115 -0.590 RESID 32 (D): N 111.809 111.809 119.044 -7.235 RESID 32 (D): HA 5.049 5.049 4.570 0.479 RESID 32 (D): C 175.876 175.876 175.653 0.223 RESID 32 (D): CA 53.700 53.700 54.420 -0.720 RESID 32 (D): CB 41.780 41.780 41.368 0.411 RESID 32 (D): H 8.025 8.025 7.996 0.029 RESID 33 (L): N 122.121 122.121 116.153 5.968 RESID 33 (L): HA 4.333 4.333 4.804 -0.471 RESID 33 (L): C 174.910 174.910 175.265 -0.355 RESID 33 (L): CA 54.333 54.333 53.176 1.157 RESID 33 (L): CB 42.451 42.451 44.476 -2.025 RESID 33 (L): H 7.213 7.213 7.300 -0.087 RESID 34 (R): N 116.262 116.262 117.196 -0.934 RESID 34 (R): HA 4.731 4.731 4.747 -0.016 RESID 34 (R): C 180.010 180.010 177.780 2.230 RESID 34 (R): CA 55.394 55.394 55.445 -0.051 RESID 34 (R): CB 30.203 30.203 31.436 -1.233 RESID 34 (R): H 8.434 8.434 8.071 0.363 RESID 35 (F): N 122.494 122.494 119.692 2.802 RESID 35 (F): HA 4.368 4.368 4.371 -0.003 RESID 35 (F): C 178.684 178.684 177.859 0.825 RESID 35 (F): CA 62.854 62.854 62.064 0.790 RESID 35 (F): CB 38.035 38.035 38.823 -0.788 RESID 35 (F): H 8.372 8.372 8.190 0.182 RESID 36 (E): N 116.928 116.928 120.582 -3.654 RESID 36 (E): HA 4.359 4.359 4.071 0.288 RESID 36 (E): C 178.439 178.439 178.772 -0.333 RESID 36 (E): CA 59.213 59.213 59.721 -0.507 RESID 36 (E): CB 29.371 29.371 29.007 0.364 RESID 36 (E): H 9.628 9.628 8.701 0.927 RESID 37 (D): N 118.437 118.437 118.194 0.243 RESID 37 (D): HA 4.803 4.803 4.508 0.295 RESID 37 (D): C 177.830 177.830 177.264 0.566 RESID 37 (D): CA 56.451 56.451 56.295 0.156 RESID 37 (D): CB 41.326 41.326 40.820 0.506 RESID 37 (D): H 7.590 7.590 8.391 -0.801 RESID 38 (I): N 113.604 113.604 112.609 0.995 RESID 38 (I): HA 4.576 4.576 4.629 -0.053 RESID 38 (I): C 176.099 176.099 176.148 -0.049 RESID 38 (I): CA 62.157 62.157 60.318 1.839 RESID 38 (I): CB 38.774 38.774 38.205 0.569 RESID 38 (I): H 7.705 7.705 7.460 0.245 RESID 39 (G): N 106.766 106.766 108.384 -1.618 RESID 39 (G): C 176.099 176.099 174.003 2.096 RESID 39 (G): CA 46.338 46.338 45.585 0.753 RESID 39 (G): H 7.736 7.736 7.577 0.159 RESID 40 (Y): N 121.301 121.301 119.447 1.854 RESID 40 (Y): HA 4.587 4.587 4.686 -0.099 RESID 40 (Y): C 174.516 174.516 174.852 -0.336 RESID 40 (Y): CA 58.402 58.402 57.569 0.833 RESID 40 (Y): CB 40.246 40.246 40.457 -0.211 RESID 40 (Y): H 7.985 7.985 8.117 -0.132 RESID 41 (D): N 123.242 123.242 124.162 -0.920 RESID 41 (D): HA 4.748 4.748 4.620 0.128 RESID 41 (D): C 175.766 175.766 176.407 -0.641 RESID 41 (D): CA 52.574 52.574 56.013 -3.439 RESID 41 (D): CB 41.752 41.752 41.631 0.121 RESID 41 (D): H 8.032 8.032 8.707 -0.675 RESID 42 (S): N 114.147 114.147 112.829 1.318 RESID 42 (S): HA 4.203 4.203 4.389 -0.186 RESID 42 (S): C 175.951 175.951 175.940 0.011 RESID 42 (S): CA 60.495 60.495 58.587 1.908 RESID 42 (S): CB 65.773 65.773 63.245 2.528 RESID 43 (L): N 124.030 124.030 124.550 -0.520 RESID 43 (L): HA 4.253 4.253 4.028 0.225 RESID 43 (L): C 178.993 178.993 177.832 1.161 RESID 43 (L): CA 58.450 58.450 58.133 0.317 RESID 43 (L): CB 41.124 41.124 41.857 -0.733 RESID 43 (L): H 7.823 7.823 8.286 -0.463 RESID 44 (A): N 123.003 123.003 119.817 3.186 RESID 44 (A): HA 4.292 4.292 4.116 0.176 RESID 44 (A): C 181.850 181.850 179.752 2.098 RESID 44 (A): CA 55.114 55.114 54.519 0.595 RESID 44 (A): CB 18.739 18.739 18.130 0.609 RESID 44 (A): H 8.122 8.122 8.285 -0.163 RESID 45 (L): N 120.894 120.894 120.272 0.622 RESID 45 (L): HA 3.889 3.889 3.978 -0.089 RESID 45 (L): C 178.320 178.320 178.652 -0.332 RESID 45 (L): CA 58.231 58.231 57.252 0.979 RESID 45 (L): CB 41.328 41.328 42.057 -0.729 RESID 45 (L): H 8.399 8.399 7.982 0.417 RESID 46 (M): N 119.837 119.837 118.315 1.522 RESID 46 (M): HA 4.195 4.195 3.965 0.230 RESID 46 (M): C 179.596 179.596 178.329 1.267 RESID 46 (M): CA 58.925 58.925 59.454 -0.529 RESID 46 (M): CB 32.262 32.262 32.190 0.073 RESID 46 (M): H 8.240 8.240 8.698 -0.458 RESID 47 (E): N 120.516 120.516 119.420 1.096 RESID 47 (E): HA 4.196 4.196 4.034 0.162 RESID 47 (E): C 179.213 179.213 179.253 -0.040 RESID 47 (E): CA 59.435 59.435 59.770 -0.335 RESID 47 (E): CB 29.094 29.094 29.130 -0.036 RESID 47 (E): H 8.460 8.460 7.936 0.524 RESID 48 (T): N 118.558 118.558 116.004 2.554 RESID 48 (T): HA 3.939 3.939 4.027 -0.088 RESID 48 (T): C 176.261 176.261 176.279 -0.018 RESID 48 (T): CA 67.890 67.890 66.334 1.556 RESID 48 (T): CB 68.201 68.201 68.484 -0.283 RESID 48 (T): H 8.292 8.292 7.370 0.922 RESID 49 (A): N 123.758 123.758 123.409 0.349 RESID 49 (A): HA 3.923 3.923 4.028 -0.105 RESID 49 (A): C 178.716 178.716 179.299 -0.583 RESID 49 (A): CA 56.172 56.172 55.068 1.104 RESID 49 (A): CB 17.592 17.592 18.088 -0.496 RESID 49 (A): H 8.701 8.701 7.898 0.803 RESID 50 (A): N 119.554 119.554 120.719 -1.165 RESID 50 (A): HA 4.260 4.260 4.376 -0.116 RESID 50 (A): C 181.260 181.260 179.412 1.848 RESID 50 (A): CA 55.470 55.470 54.350 1.120 RESID 50 (A): CB 18.200 18.200 18.425 -0.225 RESID 50 (A): H 8.186 8.186 8.496 -0.310 RESID 51 (R): N 119.700 119.700 118.895 0.805 RESID 51 (R): HA 4.238 4.238 4.083 0.155 RESID 51 (R): C 179.596 179.596 178.693 0.903 RESID 51 (R): CA 59.234 59.234 58.754 0.480 RESID 51 (R): CB 30.561 30.561 29.936 0.625 RESID 51 (R): H 8.148 8.148 7.781 0.367 RESID 52 (L): N 120.257 120.257 119.256 1.001 RESID 52 (L): HA 4.313 4.313 4.207 0.106 RESID 52 (L): C 179.220 179.220 178.677 0.543 RESID 52 (L): CA 58.230 58.230 57.539 0.691 RESID 52 (L): CB 42.589 42.589 41.861 0.728 RESID 52 (L): H 8.461 8.461 7.663 0.798 RESID 53 (E): N 119.122 119.122 120.483 -1.361 RESID 53 (E): HA 4.114 4.114 3.950 0.164 RESID 53 (E): C 179.290 179.290 179.617 -0.327 RESID 53 (E): CA 60.110 60.110 60.153 -0.043 RESID 53 (E): CB 29.130 29.130 29.393 -0.263 RESID 53 (E): H 8.879 8.879 8.764 0.115 RESID 54 (S): N 112.922 112.922 113.640 -0.718 RESID 54 (S): HA 4.382 4.382 4.248 0.134 RESID 54 (S): C 176.971 176.971 175.546 1.425 RESID 54 (S): CA 61.234 61.234 61.701 -0.467 RESID 54 (S): CB 63.087 63.087 63.144 -0.057 RESID 54 (S): H 8.072 8.072 8.110 -0.038 RESID 55 (R): N 120.579 120.579 120.452 0.127 RESID 55 (R): HA 4.093 4.093 4.098 -0.005 RESID 55 (R): C 177.858 177.858 177.580 0.278 RESID 55 (R): CA 58.856 58.856 58.266 0.590 RESID 55 (R): CB 30.834 30.834 30.328 0.506 RESID 55 (R): H 8.170 8.170 7.456 0.714 RESID 56 (Y): N 113.335 113.335 115.864 -2.529 RESID 56 (Y): HA 4.696 4.696 4.487 0.209 RESID 56 (Y): C 175.981 175.981 175.787 0.194 RESID 56 (Y): CA 58.944 58.944 58.482 0.462 RESID 56 (Y): CB 39.341 39.341 39.261 0.080 RESID 56 (Y): H 8.063 8.063 8.017 0.046 RESID 57 (G): N 109.507 109.507 108.684 0.823 RESID 57 (G): C 174.616 174.616 174.035 0.581 RESID 57 (G): CA 47.315 47.315 45.140 2.175 RESID 57 (G): H 7.946 7.946 7.990 -0.044 RESID 58 (V): N 112.695 112.695 115.699 -3.004 RESID 58 (V): HA 4.648 4.648 4.854 -0.206 RESID 58 (V): C 174.098 174.098 173.908 0.190 RESID 58 (V): CA 59.427 59.427 59.706 -0.279 RESID 58 (V): CB 34.672 34.672 33.933 0.739 RESID 58 (V): H 7.500 7.500 8.020 -0.520 RESID 59 (S): N 117.143 117.143 115.576 1.567 RESID 59 (S): HA 4.812 4.812 4.895 -0.083 RESID 59 (S): C 173.610 173.610 173.784 -0.174 RESID 59 (S): CA 56.928 56.928 57.122 -0.194 RESID 59 (S): CB 64.255 64.255 64.568 -0.313 RESID 59 (S): H 8.480 8.480 8.173 0.307 RESID 60 (I): N 125.672 125.672 127.809 -2.137 RESID 60 (I): HA 4.594 4.594 4.332 0.262 RESID 60 (I): CA 57.845 57.845 58.008 -0.163 RESID 60 (I): CB 39.892 39.892 37.153 2.739 RESID 60 (I): H 8.243 8.243 9.277 -1.034 RESID 61 (P): HA 4.542 4.542 4.662 -0.120 RESID 61 (P): C 177.212 177.212 177.251 -0.039 RESID 61 (P): CA 63.301 63.301 62.014 1.286 RESID 61 (P): CB 32.700 32.700 32.699 0.001 RESID 62 (D): N 122.080 122.080 122.816 -0.736 RESID 62 (D): HA 4.447 4.447 4.282 0.165 RESID 62 (D): C 177.266 177.266 177.775 -0.509 RESID 62 (D): CA 56.794 56.794 56.992 -0.198 RESID 62 (D): CB 40.598 40.598 40.235 0.363 RESID 62 (D): H 8.739 8.739 8.661 0.078 RESID 63 (D): N 116.637 116.637 120.464 -3.827 RESID 63 (D): HA 4.536 4.536 4.465 0.071 RESID 63 (D): C 177.138 177.138 177.901 -0.763 RESID 63 (D): CA 54.719 54.719 56.728 -2.009 RESID 63 (D): CB 39.679 39.679 40.433 -0.754 RESID 63 (D): H 8.542 8.542 8.929 -0.387 RESID 64 (V): N 118.521 118.521 118.342 0.179 RESID 64 (V): HA 3.885 3.885 3.929 -0.044 RESID 64 (V): C 177.138 177.138 177.177 -0.039 RESID 64 (V): CA 64.438 64.438 64.638 -0.200 RESID 64 (V): CB 32.334 32.334 31.578 0.756 RESID 64 (V): H 7.442 7.442 7.798 -0.356 RESID 65 (A): N 122.937 122.937 122.855 0.082 RESID 65 (A): HA 4.019 4.019 4.283 -0.264 RESID 65 (A): C 178.120 178.120 179.113 -0.993 RESID 65 (A): CA 54.601 54.601 54.658 -0.057 RESID 65 (A): CB 18.562 18.562 18.322 0.240 RESID 65 (A): H 8.178 8.178 7.644 0.534 RESID 66 (G): N 102.206 102.206 104.327 -2.121 RESID 66 (G): C 174.236 174.236 174.922 -0.686 RESID 66 (G): CA 45.774 45.774 45.459 0.315 RESID 66 (G): H 8.044 8.044 7.772 0.272 RESID 67 (R): N 117.369 117.369 120.022 -2.653 RESID 67 (R): HA 4.598 4.598 4.528 0.070 RESID 67 (R): C 176.280 176.280 175.348 0.932 RESID 67 (R): CA 55.833 55.833 54.953 0.880 RESID 67 (R): CB 31.786 31.786 30.443 1.343 RESID 67 (R): H 7.648 7.648 7.691 -0.043 RESID 68 (V): N 116.597 116.597 116.803 -0.206 RESID 68 (V): HA 4.430 4.430 4.424 0.006 RESID 68 (V): C 175.025 175.025 175.169 -0.144 RESID 68 (V): CA 61.764 61.764 61.496 0.268 RESID 68 (V): CB 33.350 33.350 32.744 0.606 RESID 68 (V): H 7.545 7.545 7.278 0.267 RESID 69 (D): N 120.888 120.888 126.791 -5.903 RESID 69 (D): HA 5.290 5.290 5.041 0.249 RESID 69 (D): C 176.162 176.162 176.142 0.020 RESID 69 (D): CA 55.378 55.378 56.593 -1.215 RESID 69 (D): CB 43.861 43.861 42.631 1.230 RESID 69 (D): H 9.059 9.059 9.406 -0.347 RESID 70 (T): N 108.220 108.220 111.230 -3.010 RESID 70 (T): HA 4.946 4.946 4.866 0.080 RESID 70 (T): CA 57.688 57.688 58.498 -0.810 RESID 70 (T): CB 71.200 71.200 70.419 0.781 RESID 70 (T): H 7.454 7.454 8.304 -0.850 RESID 71 (P): HA 4.223 4.223 4.345 -0.122 RESID 71 (P): C 177.322 177.322 178.019 -0.697 RESID 71 (P): CA 65.754 65.754 65.575 0.179 RESID 71 (P): CB 32.774 32.774 31.745 1.029 RESID 72 (R): N 117.563 117.563 118.472 -0.909 RESID 72 (R): HA 3.609 3.609 3.828 -0.219 RESID 72 (R): C 177.718 177.718 178.114 -0.396 RESID 72 (R): CA 60.156 60.156 59.859 0.297 RESID 72 (R): CB 30.532 30.532 29.983 0.549 RESID 72 (R): H 9.024 9.024 7.697 1.327 RESID 73 (E): N 116.378 116.378 118.953 -2.575 RESID 73 (E): HA 4.237 4.237 4.100 0.137 RESID 73 (E): C 179.996 179.996 179.057 0.939 RESID 73 (E): CA 58.893 58.893 58.850 0.043 RESID 73 (E): CB 29.721 29.721 29.399 0.322 RESID 73 (E): H 7.831 7.831 7.659 0.172 RESID 74 (L): N 120.607 120.607 121.791 -1.184 RESID 74 (L): HA 4.272 4.272 4.075 0.197 RESID 74 (L): C 177.033 177.033 178.146 -1.113 RESID 74 (L): CA 58.208 58.208 57.736 0.472 RESID 74 (L): CB 42.252 42.252 42.169 0.083 RESID 74 (L): H 7.764 7.764 7.529 0.235 RESID 75 (L): N 120.986 120.986 120.299 0.687 RESID 75 (L): HA 3.882 3.882 3.891 -0.009 RESID 75 (L): C 178.091 178.091 178.086 0.005 RESID 75 (L): CA 58.433 58.433 58.177 0.256 RESID 75 (L): CB 42.313 42.313 41.435 0.878 RESID 75 (L): H 8.725 8.725 8.353 0.372 RESID 76 (D): N 117.485 117.485 119.690 -2.205 RESID 76 (D): HA 4.473 4.473 4.256 0.217 RESID 76 (D): C 179.996 179.996 178.520 1.476 RESID 76 (D): CA 57.337 57.337 57.815 -0.478 RESID 76 (D): CB 39.834 39.834 41.057 -1.223 RESID 76 (D): H 8.664 8.664 7.733 0.931 RESID 77 (L): N 122.846 122.846 121.438 1.408 RESID 77 (L): HA 4.275 4.275 3.996 0.279 RESID 77 (L): C 179.837 179.837 178.770 1.067 RESID 77 (L): CA 58.235 58.235 57.997 0.238 RESID 77 (L): CB 42.736 42.736 41.909 0.827 RESID 77 (L): H 7.977 7.977 7.889 0.088 RESID 78 (I): N 119.793 119.793 118.454 1.339 RESID 78 (I): HA 3.740 3.740 3.522 0.218 RESID 78 (I): C 177.681 177.681 178.007 -0.326 RESID 78 (I): CA 64.715 64.715 65.604 -0.889 RESID 78 (I): CB 37.440 37.440 37.332 0.108 RESID 78 (I): H 8.303 8.303 7.846 0.457 RESID 79 (N): N 107.820 107.820 118.778 -10.958 RESID 79 (N): HA 4.900 4.900 4.342 0.558 RESID 79 (N): C 179.380 179.380 178.091 1.289 RESID 79 (N): CA 55.417 55.417 56.546 -1.129 RESID 79 (N): CB 37.201 37.201 38.431 -1.230 RESID 79 (N): H 8.873 8.873 8.663 0.210 RESID 80 (G): N 109.976 109.976 107.521 2.455 RESID 80 (G): C 175.704 175.704 175.327 0.377 RESID 80 (G): CA 47.052 47.052 46.722 0.330 RESID 80 (G): H 8.383 8.383 8.548 -0.165 RESID 81 (A): N 124.020 124.020 124.590 -0.570 RESID 81 (A): HA 4.452 4.452 4.124 0.328 RESID 81 (A): C 180.467 180.467 179.686 0.781 RESID 81 (A): CA 54.255 54.255 54.513 -0.258 RESID 81 (A): CB 18.615 18.615 18.263 0.352 RESID 81 (A): H 7.620 7.620 7.813 -0.193 RESID 82 (L): N 119.821 119.821 118.781 1.040 RESID 82 (L): HA 4.223 4.223 3.829 0.394 RESID 82 (L): C 178.768 178.768 178.871 -0.103 RESID 82 (L): CA 56.948 56.948 57.751 -0.803 RESID 82 (L): CB 42.595 42.595 41.699 0.896 RESID 82 (L): H 8.273 8.273 8.078 0.195 RESID 83 (A): N 121.346 121.346 119.273 2.073 RESID 83 (A): HA 4.283 4.283 4.039 0.244 RESID 83 (A): C 178.632 178.632 178.614 0.018 RESID 83 (A): CA 53.920 53.920 54.676 -0.756 RESID 83 (A): CB 18.994 18.994 18.283 0.711 RESID 83 (A): H 7.964 7.964 7.478 0.486 RESID 84 (E): N 117.086 117.086 117.371 -0.285 RESID 84 (E): HA 4.382 4.382 4.246 0.136 RESID 84 (E): C 176.261 176.261 176.948 -0.687 RESID 84 (E): CA 56.611 56.611 56.960 -0.349 RESID 84 (E): CB 29.936 29.936 29.919 0.017 RESID 84 (E): H 7.761 7.761 7.688 0.073 RESID 85 (A): N 124.161 124.161 120.991 3.170 RESID 85 (A): HA 4.489 4.489 4.304 0.185 RESID 85 (A): C 176.530 176.530 176.700 -0.170 RESID 85 (A): CA 52.626 52.626 51.831 0.795 RESID 85 (A): CB 19.492 19.492 19.505 -0.013 RESID 85 (A): H 7.840 7.840 7.406 0.434 N HA C CA CB H RESID 3 (T): -4.154 0.022 -0.497 0.836 1.112 0.269 RESID 4 (L): -2.963 0.280 0.064 0.066 0.434 0.087 RESID 5 (L): 3.057 -0.063 0.659 0.845 0.208 1.582 RESID 6 (T): 3.907 0.217 0.091 -0.359 2.395 0.763 RESID 7 (T): 0.286 -0.411 0.337 2.256 -0.545 0.463 RESID 8 (D): -1.805 0.077 0.647 0.366 0.369 -0.129 RESID 9 (D): -0.047 0.095 1.015 0.619 0.505 0.278 RESID 10 (L): 0.092 0.159 -0.699 -0.072 0.136 0.485 RESID 11 (R): 1.046 0.069 -0.872 1.124 0.622 0.727 RESID 12 (R): -2.968 -0.007 -0.280 0.800 0.249 0.224 RESID 13 (A): -2.082 -0.035 0.375 0.592 0.006 -0.652 RESID 14 (L): 1.405 0.243 2.394 0.712 -0.357 0.842 RESID 15 (V): 1.046 0.066 0.700 0.531 0.455 0.998 RESID 16 (E): 0.954 0.169 0.887 -0.199 0.792 0.714 RESID 17 (S): 1.646 0.157 -0.314 0.920 1.103 -0.519 RESID 18 (A): 0.363 -0.129 1.304 0.102 0.060 0.149 RESID 19 (G): 1.303 ----- 0.757 -0.387 ----- 0.313 RESID 20 (E): 1.018 -0.107 -0.214 -0.918 -1.126 -0.844 RESID 21 (T): -0.154 0.038 0.752 -0.982 2.924 -0.083 RESID 22 (D): 2.408 -0.016 1.139 0.452 -1.407 0.569 RESID 23 (G): 0.874 ----- 1.310 1.024 ----- 0.944 RESID 24 (T): 2.379 -0.235 -0.323 2.743 -0.453 -0.191 RESID 25 (D): 0.309 -0.146 0.380 0.434 -0.180 0.062 RESID 26 (L): -4.198 0.013 0.673 -0.585 0.916 -0.244 RESID 27 (S): -1.785 -0.354 -0.240 2.248 -1.122 0.237 RESID 28 (G): -2.101 ----- 0.744 -0.407 ----- -0.194 RESID 29 (D): 2.613 0.078 1.566 1.033 -3.273 0.745 RESID 30 (F): 3.917 -0.090 1.264 0.314 0.369 -0.007 RESID 31 (L): -1.489 -0.573 -0.878 1.445 -0.185 -0.590 RESID 32 (D): -7.235 0.479 0.223 -0.720 0.411 0.029 RESID 33 (L): 5.968 -0.471 -0.355 1.157 -2.025 -0.087 RESID 34 (R): -0.934 -0.016 2.230 -0.051 -1.233 0.363 RESID 35 (F): 2.802 -0.003 0.825 0.790 -0.788 0.182 RESID 36 (E): -3.654 0.288 -0.333 -0.507 0.364 0.927 RESID 37 (D): 0.243 0.295 0.566 0.156 0.506 -0.801 RESID 38 (I): 0.995 -0.053 -0.049 1.839 0.569 0.245 RESID 39 (G): -1.618 ----- 2.096 0.753 ----- 0.159 RESID 40 (Y): 1.854 -0.099 -0.336 0.833 -0.211 -0.132 RESID 41 (D): -0.920 0.128 -0.641 -3.439 0.121 -0.675 RESID 42 (S): 1.318 -0.186 0.011 1.908 2.528 ----- RESID 43 (L): -0.520 0.225 1.161 0.317 -0.733 -0.463 RESID 44 (A): 3.186 0.176 2.098 0.595 0.609 -0.163 RESID 45 (L): 0.622 -0.089 -0.332 0.979 -0.729 0.417 RESID 46 (M): 1.522 0.230 1.267 -0.529 0.073 -0.458 RESID 47 (E): 1.096 0.162 -0.040 -0.335 -0.036 0.524 RESID 48 (T): 2.554 -0.088 -0.018 1.556 -0.283 0.922 RESID 49 (A): 0.349 -0.105 -0.583 1.104 -0.496 0.803 RESID 50 (A): -1.165 -0.116 1.848 1.120 -0.225 -0.310 RESID 51 (R): 0.805 0.155 0.903 0.480 0.625 0.367 RESID 52 (L): 1.001 0.106 0.543 0.691 0.728 0.798 RESID 53 (E): -1.361 0.164 -0.327 -0.043 -0.263 0.115 RESID 54 (S): -0.718 0.134 1.425 -0.467 -0.057 -0.038 RESID 55 (R): 0.127 -0.005 0.278 0.590 0.506 0.714 RESID 56 (Y): -2.529 0.209 0.194 0.462 0.080 0.046 RESID 57 (G): 0.823 ----- 0.581 2.175 ----- -0.044 RESID 58 (V): -3.004 -0.206 0.190 -0.279 0.739 -0.520 RESID 59 (S): 1.567 -0.083 -0.174 -0.194 -0.313 0.307 RESID 60 (I): -2.137 0.262 ----- -0.163 2.739 -1.034 RESID 61 (P): ----- -0.120 -0.039 1.286 0.001 ----- RESID 62 (D): -0.736 0.165 -0.509 -0.198 0.363 0.078 RESID 63 (D): -3.827 0.071 -0.763 -2.009 -0.754 -0.387 RESID 64 (V): 0.179 -0.044 -0.039 -0.200 0.756 -0.356 RESID 65 (A): 0.082 -0.264 -0.993 -0.057 0.240 0.534 RESID 66 (G): -2.121 ----- -0.686 0.315 ----- 0.272 RESID 67 (R): -2.653 0.070 0.932 0.880 1.343 -0.043 RESID 68 (V): -0.206 0.006 -0.144 0.268 0.606 0.267 RESID 69 (D): -5.903 0.249 0.020 -1.215 1.230 -0.347 RESID 70 (T): -3.010 0.080 ----- -0.810 0.781 -0.850 RESID 71 (P): ----- -0.122 -0.697 0.179 1.029 ----- RESID 72 (R): -0.909 -0.219 -0.396 0.297 0.549 1.327 RESID 73 (E): -2.575 0.137 0.939 0.043 0.322 0.172 RESID 74 (L): -1.184 0.197 -1.113 0.472 0.083 0.235 RESID 75 (L): 0.687 -0.009 0.005 0.256 0.878 0.372 RESID 76 (D): -2.205 0.217 1.476 -0.478 -1.223 0.931 RESID 77 (L): 1.408 0.279 1.067 0.238 0.827 0.088 RESID 78 (I): 1.339 0.218 -0.326 -0.889 0.108 0.457 RESID 79 (N): -10.958 0.558 1.289 -1.129 -1.230 0.210 RESID 80 (G): 2.455 ----- 0.377 0.330 ----- -0.165 RESID 81 (A): -0.570 0.328 0.781 -0.258 0.352 -0.193 RESID 82 (L): 1.040 0.394 -0.103 -0.803 0.896 0.195 RESID 83 (A): 2.073 0.244 0.018 -0.756 0.711 0.486 RESID 84 (E): -0.285 0.136 -0.687 -0.349 0.017 0.073 RESID 85 (A): 3.170 0.185 -0.170 0.795 -0.013 0.434 DATA CS_STAT_INFO N RMS: 2.581 ppm Count: 81 Average Difference: 0.232 +/- 2.587 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 91 Average Difference: -0.071 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.959 ppm Count: 82 Average Difference: -0.274 +/- 0.924 ppm DATA CS_STAT_INFO CA RMS: 0.982 ppm Count: 84 Average Difference: -0.261 +/- 0.952 ppm DATA CS_STAT_INFO CB RMS: 0.986 ppm Count: 77 Average Difference: -0.212 +/- 0.969 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 80 Average Difference: -0.162 +/- 0.514 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.280 4.280 4.678 -0.398 RESID 2 (A): C 173.689 173.689 176.355 -2.666 RESID 2 (A): CA 52.026 52.026 52.058 -0.032 RESID 2 (A): CB 20.087 20.087 20.392 -0.305 RESID 3 (T): N 117.470 117.470 119.780 -2.310 RESID 3 (T): HA 4.386 4.386 4.501 -0.115 RESID 3 (T): C 172.917 172.917 173.696 -0.779 RESID 3 (T): CA 62.723 62.723 62.080 0.643 RESID 3 (T): CB 69.857 69.857 69.716 0.141 RESID 3 (T): H 8.666 8.666 8.469 0.197 RESID 4 (L): N 124.455 124.455 125.616 -1.161 RESID 4 (L): HA 4.360 4.360 4.256 0.104 RESID 4 (L): C 177.201 177.201 176.868 0.333 RESID 4 (L): CA 54.852 54.852 54.307 0.545 RESID 4 (L): CB 42.706 42.706 41.335 1.371 RESID 4 (L): H 8.154 8.154 8.314 -0.160 RESID 5 (L): N 124.433 124.433 122.835 1.598 RESID 5 (L): HA 4.544 4.544 4.403 0.141 RESID 5 (L): C 177.915 177.915 176.372 1.543 RESID 5 (L): CA 55.376 55.376 55.308 0.068 RESID 5 (L): CB 42.862 42.862 41.953 0.909 RESID 5 (L): H 9.421 9.421 7.564 1.857 RESID 6 (T): N 114.654 114.654 111.302 3.352 RESID 6 (T): HA 4.795 4.795 4.465 0.330 RESID 6 (T): C 175.951 175.951 175.566 0.385 RESID 6 (T): CA 60.542 60.542 60.068 0.474 RESID 6 (T): CB 72.503 72.503 70.220 2.283 RESID 6 (T): H 9.044 9.044 7.775 1.269 RESID 7 (T): N 115.400 115.400 113.939 1.461 RESID 7 (T): HA 3.865 3.865 4.054 -0.189 RESID 7 (T): C 176.562 176.562 176.046 0.516 RESID 7 (T): CA 67.278 67.278 66.390 0.888 RESID 7 (T): CB 68.436 68.436 68.052 0.384 RESID 7 (T): H 8.840 8.840 8.448 0.392 RESID 8 (D): N 119.982 119.982 119.887 0.095 RESID 8 (D): HA 4.618 4.618 4.378 0.240 RESID 8 (D): C 178.508 178.508 177.715 0.793 RESID 8 (D): CA 57.797 57.797 58.210 -0.413 RESID 8 (D): CB 41.334 41.334 40.397 0.937 RESID 8 (D): H 8.239 8.239 8.390 -0.151 RESID 9 (D): N 120.252 120.252 119.583 0.669 RESID 9 (D): HA 4.543 4.543 4.607 -0.064 RESID 9 (D): C 179.377 179.377 178.201 1.176 RESID 9 (D): CA 57.690 57.690 56.219 1.471 RESID 9 (D): CB 41.697 41.697 41.498 0.199 RESID 9 (D): H 7.891 7.891 7.654 0.237 RESID 10 (L): N 121.161 121.161 121.739 -0.578 RESID 10 (L): HA 4.205 4.205 4.021 0.184 RESID 10 (L): C 177.462 177.462 178.564 -1.102 RESID 10 (L): CA 57.960 57.960 57.961 -0.001 RESID 10 (L): CB 42.043 42.043 41.920 0.123 RESID 10 (L): H 8.047 8.047 7.871 0.176 RESID 11 (R): N 119.706 119.706 117.684 2.022 RESID 11 (R): HA 3.551 3.551 3.850 -0.299 RESID 11 (R): C 177.728 177.728 178.574 -0.846 RESID 11 (R): CA 60.583 60.583 60.206 0.377 RESID 11 (R): CB 30.595 30.595 29.902 0.693 RESID 11 (R): H 8.827 8.827 8.685 0.142 RESID 12 (R): N 115.595 115.595 119.729 -4.134 RESID 12 (R): HA 4.028 4.028 4.064 -0.036 RESID 12 (R): C 178.374 178.374 178.502 -0.128 RESID 12 (R): CA 59.735 59.735 59.093 0.643 RESID 12 (R): CB 30.436 30.436 29.952 0.484 RESID 12 (R): H 8.017 8.017 7.672 0.345 RESID 13 (A): N 119.879 119.879 122.473 -2.594 RESID 13 (A): HA 4.376 4.376 4.245 0.131 RESID 13 (A): C 180.021 180.021 179.714 0.307 RESID 13 (A): CA 55.034 55.034 55.068 -0.034 RESID 13 (A): CB 18.637 18.637 18.497 0.140 RESID 13 (A): H 7.718 7.718 7.780 -0.062 RESID 14 (L): N 119.118 119.118 120.491 -1.373 RESID 14 (L): HA 4.370 4.370 4.203 0.167 RESID 14 (L): C 180.305 180.305 178.905 1.400 RESID 14 (L): CA 57.631 57.631 57.939 -0.308 RESID 14 (L): CB 41.789 41.789 42.172 -0.383 RESID 14 (L): H 8.381 8.381 8.099 0.282 RESID 15 (V): N 120.187 120.187 118.736 1.451 RESID 15 (V): HA 3.923 3.923 3.881 0.042 RESID 15 (V): C 178.980 178.980 179.039 -0.059 RESID 15 (V): CA 65.976 65.976 65.743 0.233 RESID 15 (V): CB 32.062 32.062 30.890 1.173 RESID 15 (V): H 8.465 8.465 7.971 0.494 RESID 16 (E): N 119.725 119.725 119.878 -0.153 RESID 16 (E): HA 4.206 4.206 4.100 0.106 RESID 16 (E): C 178.468 178.468 178.416 0.052 RESID 16 (E): CA 58.858 58.858 59.217 -0.359 RESID 16 (E): CB 29.824 29.824 29.337 0.487 RESID 16 (E): H 8.244 8.244 8.631 -0.387 RESID 17 (S): N 113.737 113.737 115.366 -1.629 RESID 17 (S): HA 4.559 4.559 4.348 0.211 RESID 17 (S): C 174.220 174.220 175.711 -1.491 RESID 17 (S): CA 59.836 59.836 60.805 -0.969 RESID 17 (S): CB 64.116 64.116 63.609 0.507 RESID 17 (S): H 7.801 7.801 7.588 0.213 RESID 18 (A): N 123.111 123.111 120.943 2.168 RESID 18 (A): HA 4.358 4.358 4.305 0.053 RESID 18 (A): C 178.204 178.204 178.647 -0.443 RESID 18 (A): CA 52.997 52.997 53.435 -0.438 RESID 18 (A): CB 19.943 19.943 19.338 0.605 RESID 18 (A): H 7.840 7.840 7.740 0.100 RESID 19 (G): N 107.422 107.422 107.218 0.204 RESID 19 (G): C 174.345 174.345 175.154 -0.809 RESID 19 (G): CA 45.614 45.614 46.118 -0.504 RESID 19 (G): H 8.241 8.241 8.410 -0.169 RESID 20 (E): N 120.167 120.167 123.986 -3.819 RESID 20 (E): HA 4.476 4.476 4.446 0.030 RESID 20 (E): C 176.751 176.751 176.422 0.329 RESID 20 (E): CA 56.694 56.694 56.864 -0.170 RESID 20 (E): CB 29.981 29.981 31.132 -1.151 RESID 20 (E): H 8.465 8.465 8.164 0.301 RESID 21 (T): N 113.985 113.985 114.064 -0.079 RESID 21 (T): HA 4.506 4.506 4.341 0.165 RESID 21 (T): C 174.502 174.502 174.886 -0.384 RESID 21 (T): CA 61.751 61.751 61.550 0.201 RESID 21 (T): CB 70.068 70.068 68.626 1.442 RESID 21 (T): H 8.249 8.249 7.847 0.402 RESID 22 (D): N 122.104 122.104 123.649 -1.545 RESID 22 (D): HA 4.724 4.724 4.585 0.139 RESID 22 (D): C 176.791 176.791 177.269 -0.478 RESID 22 (D): CA 54.670 54.670 54.380 0.290 RESID 22 (D): CB 40.849 40.849 41.258 -0.409 RESID 22 (D): H 8.485 8.485 8.319 0.166 RESID 23 (G): N 109.344 109.344 109.220 0.124 RESID 23 (G): C 174.744 174.744 174.329 0.415 RESID 23 (G): CA 45.807 45.807 45.361 0.446 RESID 23 (G): H 8.489 8.489 8.357 0.132 RESID 24 (T): N 115.594 115.594 116.064 -0.470 RESID 24 (T): HA 4.332 4.332 4.452 -0.120 RESID 24 (T): C 174.200 174.200 172.898 1.302 RESID 24 (T): CA 62.961 62.961 60.869 2.092 RESID 24 (T): CB 69.827 69.827 71.296 -1.469 RESID 24 (T): H 8.106 8.106 7.841 0.265 RESID 25 (D): N 123.567 123.567 121.886 1.681 RESID 25 (D): HA 4.713 4.713 4.475 0.238 RESID 25 (D): C 176.115 176.115 175.507 0.608 RESID 25 (D): CA 54.341 54.341 55.218 -0.877 RESID 25 (D): CB 40.939 40.939 40.531 0.408 RESID 25 (D): H 8.590 8.590 8.546 0.044 RESID 26 (L): N 123.589 123.589 125.875 -2.286 RESID 26 (L): HA 4.361 4.361 4.542 -0.181 RESID 26 (L): C 176.463 176.463 176.849 -0.386 RESID 26 (L): CA 54.279 54.279 54.365 -0.086 RESID 26 (L): CB 41.150 41.150 42.344 -1.194 RESID 26 (L): H 8.448 8.448 8.220 0.228 RESID 27 (S): N 115.188 115.188 114.984 0.204 RESID 27 (S): HA 4.320 4.320 4.251 0.069 RESID 27 (S): C 175.108 175.108 175.623 -0.515 RESID 27 (S): CA 59.694 59.694 61.577 -1.883 RESID 27 (S): CB 64.214 64.214 63.018 1.196 RESID 27 (S): H 8.248 8.248 8.435 -0.187 RESID 28 (G): N 111.343 111.343 108.047 3.296 RESID 28 (G): C 174.255 174.255 173.117 1.138 RESID 28 (G): CA 45.416 45.416 44.857 0.559 RESID 28 (G): H 8.568 8.568 7.651 0.917 RESID 29 (D): N 122.959 122.959 120.629 2.330 RESID 29 (D): HA 4.845 4.845 4.761 0.084 RESID 29 (D): C 176.437 176.437 174.601 1.836 RESID 29 (D): CA 54.266 54.266 53.939 0.327 RESID 29 (D): CB 39.632 39.632 43.611 -3.979 RESID 29 (D): H 8.663 8.663 8.356 0.307 RESID 30 (F): N 121.956 121.956 118.917 3.039 RESID 30 (F): HA 4.723 4.723 4.681 0.042 RESID 30 (F): C 175.418 175.418 174.329 1.089 RESID 30 (F): CA 57.743 57.743 56.957 0.786 RESID 30 (F): CB 40.403 40.403 39.740 0.663 RESID 30 (F): H 8.048 8.048 7.753 0.295 RESID 31 (L): N 118.664 118.664 120.276 -1.612 RESID 31 (L): HA 3.323 3.323 3.943 -0.620 RESID 31 (L): C 176.455 176.455 177.623 -1.168 RESID 31 (L): CA 57.861 57.861 56.640 1.221 RESID 31 (L): CB 42.167 42.167 41.655 0.512 RESID 31 (L): H 7.525 7.525 7.399 0.126 RESID 32 (D): N 111.809 111.809 117.405 -5.596 RESID 32 (D): HA 5.049 5.049 4.587 0.462 RESID 32 (D): C 175.876 175.876 176.370 -0.494 RESID 32 (D): CA 53.700 53.700 55.280 -1.580 RESID 32 (D): CB 41.780 41.780 41.091 0.689 RESID 32 (D): H 8.025 8.025 8.314 -0.289 RESID 33 (L): N 122.121 122.121 119.431 2.690 RESID 33 (L): HA 4.333 4.333 4.094 0.239 RESID 33 (L): C 174.910 174.910 176.317 -1.407 RESID 33 (L): CA 54.333 54.333 55.310 -0.977 RESID 33 (L): CB 42.451 42.451 42.393 0.058 RESID 33 (L): H 7.213 7.213 7.671 -0.458 RESID 34 (R): N 116.262 116.262 118.995 -2.733 RESID 34 (R): HA 4.731 4.731 4.252 0.479 RESID 34 (R): C 180.010 180.010 177.691 2.319 RESID 34 (R): CA 55.394 55.394 54.518 0.876 RESID 34 (R): CB 30.203 30.203 31.139 -0.936 RESID 34 (R): H 8.434 8.434 8.697 -0.263 RESID 35 (F): N 122.494 122.494 119.719 2.775 RESID 35 (F): HA 4.368 4.368 4.265 0.103 RESID 35 (F): C 178.684 178.684 177.540 1.144 RESID 35 (F): CA 62.854 62.854 62.759 0.095 RESID 35 (F): CB 38.035 38.035 38.540 -0.505 RESID 35 (F): H 8.372 8.372 8.303 0.069 RESID 36 (E): N 116.928 116.928 119.032 -2.104 RESID 36 (E): HA 4.359 4.359 4.175 0.184 RESID 36 (E): C 178.439 178.439 178.980 -0.541 RESID 36 (E): CA 59.213 59.213 60.139 -0.926 RESID 36 (E): CB 29.371 29.371 28.902 0.469 RESID 36 (E): H 9.628 9.628 8.746 0.882 RESID 37 (D): N 118.437 118.437 118.791 -0.354 RESID 37 (D): HA 4.803 4.803 4.476 0.327 RESID 37 (D): C 177.830 177.830 177.836 -0.006 RESID 37 (D): CA 56.451 56.451 56.952 -0.501 RESID 37 (D): CB 41.326 41.326 40.258 1.068 RESID 37 (D): H 7.590 7.590 8.326 -0.736 RESID 38 (I): N 113.604 113.604 111.224 2.380 RESID 38 (I): HA 4.576 4.576 4.457 0.119 RESID 38 (I): C 176.099 176.099 176.003 0.096 RESID 38 (I): CA 62.157 62.157 60.787 1.370 RESID 38 (I): CB 38.774 38.774 37.925 0.849 RESID 38 (I): H 7.705 7.705 7.538 0.167 RESID 39 (G): N 106.766 106.766 108.492 -1.726 RESID 39 (G): C 176.099 176.099 174.104 1.995 RESID 39 (G): CA 46.338 46.338 45.950 0.388 RESID 39 (G): H 7.736 7.736 7.623 0.113 RESID 40 (Y): N 121.301 121.301 119.518 1.783 RESID 40 (Y): HA 4.587 4.587 4.630 -0.043 RESID 40 (Y): C 174.516 174.516 174.794 -0.278 RESID 40 (Y): CA 58.402 58.402 57.826 0.576 RESID 40 (Y): CB 40.246 40.246 40.785 -0.539 RESID 40 (Y): H 7.985 7.985 8.376 -0.391 RESID 41 (D): N 123.242 123.242 121.065 2.177 RESID 41 (D): HA 4.748 4.748 4.896 -0.148 RESID 41 (D): C 175.766 175.766 176.508 -0.742 RESID 41 (D): CA 52.574 52.574 52.959 -0.385 RESID 41 (D): CB 41.752 41.752 43.674 -1.922 RESID 41 (D): H 8.032 8.032 8.144 -0.112 RESID 42 (S): N 114.147 114.147 115.925 -1.778 RESID 42 (S): HA 4.203 4.203 4.214 -0.011 RESID 42 (S): C 175.951 175.951 176.490 -0.539 RESID 42 (S): CA 60.495 60.495 60.880 -0.385 RESID 42 (S): CB 65.773 65.773 63.130 2.643 RESID 43 (L): N 124.030 124.030 123.297 0.733 RESID 43 (L): HA 4.253 4.253 4.081 0.172 RESID 43 (L): C 178.993 178.993 178.212 0.781 RESID 43 (L): CA 58.450 58.450 57.477 0.973 RESID 43 (L): CB 41.124 41.124 41.615 -0.492 RESID 43 (L): H 7.823 7.823 8.144 -0.321 RESID 44 (A): N 123.003 123.003 119.137 3.866 RESID 44 (A): HA 4.292 4.292 4.125 0.167 RESID 44 (A): C 181.850 181.850 179.471 2.379 RESID 44 (A): CA 55.114 55.114 54.427 0.687 RESID 44 (A): CB 18.739 18.739 18.252 0.487 RESID 44 (A): H 8.122 8.122 7.543 0.579 RESID 45 (L): N 120.894 120.894 121.370 -0.476 RESID 45 (L): HA 3.889 3.889 3.985 -0.096 RESID 45 (L): C 178.320 178.320 178.671 -0.351 RESID 45 (L): CA 58.231 58.231 57.578 0.653 RESID 45 (L): CB 41.328 41.328 42.005 -0.677 RESID 45 (L): H 8.399 8.399 7.546 0.853 RESID 46 (M): N 119.837 119.837 117.002 2.835 RESID 46 (M): HA 4.195 4.195 3.937 0.258 RESID 46 (M): C 179.596 179.596 178.468 1.128 RESID 46 (M): CA 58.925 58.925 59.462 -0.537 RESID 46 (M): CB 32.262 32.262 32.202 0.061 RESID 46 (M): H 8.240 8.240 8.656 -0.416 RESID 47 (E): N 120.516 120.516 118.487 2.029 RESID 47 (E): HA 4.196 4.196 4.088 0.108 RESID 47 (E): C 179.213 179.213 179.280 -0.067 RESID 47 (E): CA 59.435 59.435 59.293 0.142 RESID 47 (E): CB 29.094 29.094 28.957 0.137 RESID 47 (E): H 8.460 8.460 7.835 0.625 RESID 48 (T): N 118.558 118.558 117.359 1.199 RESID 48 (T): HA 3.939 3.939 4.086 -0.147 RESID 48 (T): C 176.261 176.261 176.604 -0.343 RESID 48 (T): CA 67.890 67.890 66.693 1.197 RESID 48 (T): CB 68.201 68.201 68.563 -0.362 RESID 48 (T): H 8.292 8.292 7.864 0.428 RESID 49 (A): N 123.758 123.758 123.099 0.659 RESID 49 (A): HA 3.923 3.923 4.047 -0.124 RESID 49 (A): C 178.716 178.716 179.253 -0.537 RESID 49 (A): CA 56.172 56.172 55.086 1.086 RESID 49 (A): CB 17.592 17.592 18.084 -0.492 RESID 49 (A): H 8.701 8.701 7.979 0.722 RESID 50 (A): N 119.554 119.554 121.324 -1.770 RESID 50 (A): HA 4.260 4.260 4.367 -0.107 RESID 50 (A): C 181.260 181.260 179.830 1.430 RESID 50 (A): CA 55.470 55.470 54.711 0.760 RESID 50 (A): CB 18.200 18.200 18.370 -0.170 RESID 50 (A): H 8.186 8.186 8.162 0.024 RESID 51 (R): N 119.700 119.700 118.648 1.052 RESID 51 (R): HA 4.238 4.238 4.089 0.149 RESID 51 (R): C 179.596 179.596 178.896 0.700 RESID 51 (R): CA 59.234 59.234 58.480 0.754 RESID 51 (R): CB 30.561 30.561 29.718 0.843 RESID 51 (R): H 8.148 8.148 8.075 0.073 RESID 52 (L): N 120.257 120.257 120.343 -0.086 RESID 52 (L): HA 4.313 4.313 4.224 0.089 RESID 52 (L): C 179.220 179.220 179.224 -0.004 RESID 52 (L): CA 58.230 58.230 58.215 0.015 RESID 52 (L): CB 42.589 42.589 41.459 1.130 RESID 52 (L): H 8.461 8.461 7.881 0.580 RESID 53 (E): N 119.122 119.122 120.018 -0.896 RESID 53 (E): HA 4.114 4.114 4.010 0.104 RESID 53 (E): C 179.290 179.290 179.678 -0.388 RESID 53 (E): CA 60.110 60.110 60.001 0.109 RESID 53 (E): CB 29.130 29.130 29.379 -0.249 RESID 53 (E): H 8.879 8.879 8.801 0.078 RESID 54 (S): N 112.922 112.922 115.139 -2.217 RESID 54 (S): HA 4.382 4.382 4.305 0.077 RESID 54 (S): C 176.971 176.971 175.660 1.311 RESID 54 (S): CA 61.234 61.234 61.941 -0.706 RESID 54 (S): CB 63.087 63.087 63.245 -0.158 RESID 54 (S): H 8.072 8.072 8.129 -0.057 RESID 55 (R): N 120.579 120.579 120.230 0.349 RESID 55 (R): HA 4.093 4.093 4.101 -0.008 RESID 55 (R): C 177.858 177.858 177.779 0.079 RESID 55 (R): CA 58.856 58.856 58.403 0.453 RESID 55 (R): CB 30.834 30.834 30.705 0.129 RESID 55 (R): H 8.170 8.170 8.117 0.053 RESID 56 (Y): N 113.335 113.335 115.709 -2.374 RESID 56 (Y): HA 4.696 4.696 4.531 0.165 RESID 56 (Y): C 175.981 175.981 175.457 0.524 RESID 56 (Y): CA 58.944 58.944 58.232 0.712 RESID 56 (Y): CB 39.341 39.341 39.237 0.103 RESID 56 (Y): H 8.063 8.063 8.049 0.014 RESID 57 (G): N 109.507 109.507 108.864 0.643 RESID 57 (G): C 174.616 174.616 174.125 0.491 RESID 57 (G): CA 47.315 47.315 45.175 2.140 RESID 57 (G): H 7.946 7.946 7.926 0.020 RESID 58 (V): N 112.695 112.695 117.628 -4.933 RESID 58 (V): HA 4.648 4.648 4.609 0.039 RESID 58 (V): C 174.098 174.098 173.484 0.614 RESID 58 (V): CA 59.427 59.427 60.288 -0.861 RESID 58 (V): CB 34.672 34.672 35.167 -0.495 RESID 58 (V): H 7.500 7.500 7.898 -0.398 RESID 59 (S): N 117.143 117.143 114.169 2.974 RESID 59 (S): HA 4.812 4.812 5.144 -0.332 RESID 59 (S): C 173.610 173.610 173.439 0.171 RESID 59 (S): CA 56.928 56.928 57.290 -0.362 RESID 59 (S): CB 64.255 64.255 65.427 -1.172 RESID 59 (S): H 8.480 8.480 8.098 0.382 RESID 60 (I): N 125.672 125.672 125.006 0.666 RESID 60 (I): HA 4.594 4.594 4.392 0.202 RESID 60 (I): CA 57.845 57.845 58.781 -0.936 RESID 60 (I): CB 39.892 39.892 37.909 1.983 RESID 60 (I): H 8.243 8.243 9.151 -0.908 RESID 61 (P): HA 4.542 4.542 4.460 0.082 RESID 61 (P): C 177.212 177.212 176.898 0.314 RESID 61 (P): CA 63.301 63.301 62.318 0.983 RESID 61 (P): CB 32.700 32.700 32.577 0.123 RESID 62 (D): N 122.080 122.080 120.336 1.744 RESID 62 (D): HA 4.447 4.447 4.207 0.240 RESID 62 (D): C 177.266 177.266 177.904 -0.638 RESID 62 (D): CA 56.794 56.794 57.958 -1.164 RESID 62 (D): CB 40.598 40.598 40.671 -0.073 RESID 62 (D): H 8.739 8.739 8.570 0.169 RESID 63 (D): N 116.637 116.637 119.764 -3.127 RESID 63 (D): HA 4.536 4.536 4.480 0.056 RESID 63 (D): C 177.138 177.138 178.919 -1.781 RESID 63 (D): CA 54.719 54.719 56.520 -1.801 RESID 63 (D): CB 39.679 39.679 40.802 -1.123 RESID 63 (D): H 8.542 8.542 8.467 0.075 RESID 64 (V): N 118.521 118.521 118.980 -0.459 RESID 64 (V): HA 3.885 3.885 3.884 0.001 RESID 64 (V): C 177.138 177.138 176.967 0.171 RESID 64 (V): CA 64.438 64.438 64.037 0.401 RESID 64 (V): CB 32.334 32.334 31.642 0.692 RESID 64 (V): H 7.442 7.442 7.906 -0.464 RESID 65 (A): N 122.937 122.937 122.132 0.805 RESID 65 (A): HA 4.019 4.019 4.370 -0.351 RESID 65 (A): C 178.120 178.120 178.715 -0.595 RESID 65 (A): CA 54.601 54.601 53.775 0.826 RESID 65 (A): CB 18.562 18.562 18.480 0.082 RESID 65 (A): H 8.178 8.178 7.378 0.800 RESID 66 (G): N 102.206 102.206 104.973 -2.767 RESID 66 (G): C 174.236 174.236 174.850 -0.614 RESID 66 (G): CA 45.774 45.774 45.126 0.648 RESID 66 (G): H 8.044 8.044 7.754 0.290 RESID 67 (R): N 117.369 117.369 120.047 -2.678 RESID 67 (R): HA 4.598 4.598 4.463 0.135 RESID 67 (R): C 176.280 176.280 175.437 0.843 RESID 67 (R): CA 55.833 55.833 55.277 0.556 RESID 67 (R): CB 31.786 31.786 30.472 1.314 RESID 67 (R): H 7.648 7.648 7.525 0.123 RESID 68 (V): N 116.597 116.597 116.635 -0.038 RESID 68 (V): HA 4.430 4.430 4.325 0.104 RESID 68 (V): C 175.025 175.025 174.762 0.263 RESID 68 (V): CA 61.764 61.764 61.369 0.395 RESID 68 (V): CB 33.350 33.350 32.150 1.200 RESID 68 (V): H 7.545 7.545 7.307 0.238 RESID 69 (D): N 120.888 120.888 127.467 -6.579 RESID 69 (D): HA 5.290 5.290 5.067 0.223 RESID 69 (D): C 176.162 176.162 175.609 0.553 RESID 69 (D): CA 55.378 55.378 55.572 -0.194 RESID 69 (D): CB 43.861 43.861 43.618 0.243 RESID 69 (D): H 9.059 9.059 9.745 -0.686 RESID 70 (T): N 108.220 108.220 109.883 -1.663 RESID 70 (T): HA 4.946 4.946 4.568 0.378 RESID 70 (T): CA 57.688 57.688 58.365 -0.677 RESID 70 (T): CB 71.200 71.200 70.221 0.979 RESID 70 (T): H 7.454 7.454 8.490 -1.036 RESID 71 (P): HA 4.223 4.223 4.329 -0.106 RESID 71 (P): C 177.322 177.322 178.030 -0.708 RESID 71 (P): CA 65.754 65.754 64.994 0.760 RESID 71 (P): CB 32.774 32.774 31.721 1.053 RESID 72 (R): N 117.563 117.563 118.909 -1.346 RESID 72 (R): HA 3.609 3.609 3.794 -0.185 RESID 72 (R): C 177.718 177.718 177.857 -0.139 RESID 72 (R): CA 60.156 60.156 60.224 -0.068 RESID 72 (R): CB 30.532 30.532 30.046 0.486 RESID 72 (R): H 9.024 9.024 7.845 1.179 RESID 73 (E): N 116.378 116.378 119.474 -3.096 RESID 73 (E): HA 4.237 4.237 4.023 0.214 RESID 73 (E): C 179.996 179.996 179.000 0.996 RESID 73 (E): CA 58.893 58.893 59.126 -0.233 RESID 73 (E): CB 29.721 29.721 29.357 0.364 RESID 73 (E): H 7.831 7.831 7.571 0.260 RESID 74 (L): N 120.607 120.607 121.595 -0.988 RESID 74 (L): HA 4.272 4.272 3.986 0.286 RESID 74 (L): C 177.033 177.033 178.441 -1.408 RESID 74 (L): CA 58.208 58.208 57.945 0.263 RESID 74 (L): CB 42.252 42.252 42.133 0.119 RESID 74 (L): H 7.764 7.764 7.530 0.234 RESID 75 (L): N 120.986 120.986 119.650 1.336 RESID 75 (L): HA 3.882 3.882 3.903 -0.021 RESID 75 (L): C 178.091 178.091 177.987 0.104 RESID 75 (L): CA 58.433 58.433 58.316 0.117 RESID 75 (L): CB 42.313 42.313 41.684 0.628 RESID 75 (L): H 8.725 8.725 8.305 0.420 RESID 76 (D): N 117.485 117.485 119.056 -1.571 RESID 76 (D): HA 4.473 4.473 4.252 0.221 RESID 76 (D): C 179.996 179.996 178.323 1.673 RESID 76 (D): CA 57.337 57.337 57.777 -0.440 RESID 76 (D): CB 39.834 39.834 40.985 -1.151 RESID 76 (D): H 8.664 8.664 8.273 0.391 RESID 77 (L): N 122.846 122.846 120.906 1.940 RESID 77 (L): HA 4.275 4.275 3.993 0.282 RESID 77 (L): C 179.837 179.837 178.550 1.287 RESID 77 (L): CA 58.235 58.235 58.276 -0.041 RESID 77 (L): CB 42.736 42.736 41.967 0.770 RESID 77 (L): H 7.977 7.977 8.377 -0.400 RESID 78 (I): N 119.793 119.793 118.605 1.188 RESID 78 (I): HA 3.740 3.740 3.497 0.243 RESID 78 (I): C 177.681 177.681 177.813 -0.132 RESID 78 (I): CA 64.715 64.715 65.593 -0.878 RESID 78 (I): CB 37.440 37.440 37.388 0.052 RESID 78 (I): H 8.303 8.303 7.464 0.839 RESID 79 (N): N 107.820 107.820 118.844 -11.024 RESID 79 (N): HA 4.900 4.900 4.239 0.661 RESID 79 (N): C 179.380 179.380 178.042 1.338 RESID 79 (N): CA 55.417 55.417 56.414 -0.997 RESID 79 (N): CB 37.201 37.201 38.416 -1.215 RESID 79 (N): H 8.873 8.873 8.394 0.479 RESID 80 (G): N 109.976 109.976 106.416 3.560 RESID 80 (G): C 175.704 175.704 175.724 -0.020 RESID 80 (G): CA 47.052 47.052 46.407 0.645 RESID 80 (G): H 8.383 8.383 8.480 -0.097 RESID 81 (A): N 124.020 124.020 125.884 -1.864 RESID 81 (A): HA 4.452 4.452 4.387 0.065 RESID 81 (A): C 180.467 180.467 180.036 0.431 RESID 81 (A): CA 54.255 54.255 53.910 0.345 RESID 81 (A): CB 18.615 18.615 18.420 0.195 RESID 81 (A): H 7.620 7.620 7.596 0.024 RESID 82 (L): N 119.821 119.821 119.382 0.439 RESID 82 (L): HA 4.223 4.223 3.910 0.313 RESID 82 (L): C 178.768 178.768 178.863 -0.095 RESID 82 (L): CA 56.948 56.948 57.983 -1.035 RESID 82 (L): CB 42.595 42.595 41.610 0.985 RESID 82 (L): H 8.273 8.273 8.364 -0.091 RESID 83 (A): N 121.346 121.346 116.779 4.567 RESID 83 (A): HA 4.283 4.283 4.207 0.076 RESID 83 (A): C 178.632 178.632 177.776 0.856 RESID 83 (A): CA 53.920 53.920 52.766 1.154 RESID 83 (A): CB 18.994 18.994 18.453 0.541 RESID 83 (A): H 7.964 7.964 7.577 0.387 RESID 84 (E): N 117.086 117.086 117.312 -0.226 RESID 84 (E): HA 4.382 4.382 4.237 0.145 RESID 84 (E): C 176.261 176.261 175.945 0.316 RESID 84 (E): CA 56.611 56.611 56.835 -0.224 RESID 84 (E): CB 29.936 29.936 30.156 -0.220 RESID 84 (E): H 7.761 7.761 7.603 0.158 RESID 85 (A): N 124.161 124.161 122.941 1.220 RESID 85 (A): HA 4.489 4.489 4.645 -0.156 RESID 85 (A): C 176.530 176.530 175.576 0.954 RESID 85 (A): CA 52.626 52.626 50.951 1.675 RESID 85 (A): CB 19.492 19.492 20.110 -0.618 RESID 85 (A): H 7.840 7.840 7.421 0.419 N HA C CA CB H RESID 3 (T): -2.310 -0.115 -0.779 0.643 0.141 0.197 RESID 4 (L): -1.161 0.104 0.333 0.545 1.371 -0.160 RESID 5 (L): 1.598 0.141 1.543 0.068 0.909 1.857 RESID 6 (T): 3.352 0.330 0.385 0.474 2.283 1.269 RESID 7 (T): 1.461 -0.189 0.516 0.888 0.384 0.392 RESID 8 (D): 0.095 0.240 0.793 -0.413 0.937 -0.151 RESID 9 (D): 0.669 -0.064 1.176 1.471 0.199 0.237 RESID 10 (L): -0.578 0.184 -1.102 -0.001 0.123 0.176 RESID 11 (R): 2.022 -0.299 -0.846 0.377 0.693 0.142 RESID 12 (R): -4.134 -0.036 -0.128 0.643 0.484 0.345 RESID 13 (A): -2.594 0.131 0.307 -0.034 0.140 -0.062 RESID 14 (L): -1.373 0.167 1.400 -0.308 -0.383 0.282 RESID 15 (V): 1.451 0.042 -0.059 0.233 1.173 0.494 RESID 16 (E): -0.153 0.106 0.052 -0.359 0.487 -0.387 RESID 17 (S): -1.629 0.211 -1.491 -0.969 0.507 0.213 RESID 18 (A): 2.168 0.053 -0.443 -0.438 0.605 0.100 RESID 19 (G): 0.204 ----- -0.809 -0.504 ----- -0.169 RESID 20 (E): -3.819 0.030 0.329 -0.170 -1.151 0.301 RESID 21 (T): -0.079 0.165 -0.384 0.201 1.442 0.402 RESID 22 (D): -1.545 0.139 -0.478 0.290 -0.409 0.166 RESID 23 (G): 0.124 ----- 0.415 0.446 ----- 0.132 RESID 24 (T): -0.470 -0.120 1.302 2.092 -1.469 0.265 RESID 25 (D): 1.681 0.238 0.608 -0.877 0.408 0.044 RESID 26 (L): -2.286 -0.181 -0.386 -0.086 -1.194 0.228 RESID 27 (S): 0.204 0.069 -0.515 -1.883 1.196 -0.187 RESID 28 (G): 3.296 ----- 1.138 0.559 ----- 0.917 RESID 29 (D): 2.330 0.084 1.836 0.327 -3.979 0.307 RESID 30 (F): 3.039 0.042 1.089 0.786 0.663 0.295 RESID 31 (L): -1.612 -0.620 -1.168 1.221 0.512 0.126 RESID 32 (D): -5.596 0.462 -0.494 -1.580 0.689 -0.289 RESID 33 (L): 2.690 0.239 -1.407 -0.977 0.058 -0.458 RESID 34 (R): -2.733 0.479 2.319 0.876 -0.936 -0.263 RESID 35 (F): 2.775 0.103 1.144 0.095 -0.505 0.069 RESID 36 (E): -2.104 0.184 -0.541 -0.926 0.469 0.882 RESID 37 (D): -0.354 0.327 -0.006 -0.501 1.068 -0.736 RESID 38 (I): 2.380 0.119 0.096 1.370 0.849 0.167 RESID 39 (G): -1.726 ----- 1.995 0.388 ----- 0.113 RESID 40 (Y): 1.783 -0.043 -0.278 0.576 -0.539 -0.391 RESID 41 (D): 2.177 -0.148 -0.742 -0.385 -1.922 -0.112 RESID 42 (S): -1.778 -0.011 -0.539 -0.385 2.643 ----- RESID 43 (L): 0.733 0.172 0.781 0.973 -0.492 -0.321 RESID 44 (A): 3.866 0.167 2.379 0.687 0.487 0.579 RESID 45 (L): -0.476 -0.096 -0.351 0.653 -0.677 0.853 RESID 46 (M): 2.835 0.258 1.128 -0.537 0.061 -0.416 RESID 47 (E): 2.029 0.108 -0.067 0.142 0.137 0.625 RESID 48 (T): 1.199 -0.147 -0.343 1.197 -0.362 0.428 RESID 49 (A): 0.659 -0.124 -0.537 1.086 -0.492 0.722 RESID 50 (A): -1.770 -0.107 1.430 0.760 -0.170 0.024 RESID 51 (R): 1.052 0.149 0.700 0.754 0.843 0.073 RESID 52 (L): -0.086 0.089 -0.004 0.015 1.130 0.580 RESID 53 (E): -0.896 0.104 -0.388 0.109 -0.249 0.078 RESID 54 (S): -2.217 0.077 1.311 -0.706 -0.158 -0.057 RESID 55 (R): 0.349 -0.008 0.079 0.453 0.129 0.053 RESID 56 (Y): -2.374 0.165 0.524 0.712 0.103 0.014 RESID 57 (G): 0.643 ----- 0.491 2.140 ----- 0.020 RESID 58 (V): -4.933 0.039 0.614 -0.861 -0.495 -0.398 RESID 59 (S): 2.974 -0.332 0.171 -0.362 -1.172 0.382 RESID 60 (I): 0.666 0.202 ----- -0.936 1.983 -0.908 RESID 61 (P): ----- 0.082 0.314 0.983 0.123 ----- RESID 62 (D): 1.744 0.240 -0.638 -1.164 -0.073 0.169 RESID 63 (D): -3.127 0.056 -1.781 -1.801 -1.123 0.075 RESID 64 (V): -0.459 0.001 0.171 0.401 0.692 -0.464 RESID 65 (A): 0.805 -0.351 -0.595 0.826 0.082 0.800 RESID 66 (G): -2.767 ----- -0.614 0.648 ----- 0.290 RESID 67 (R): -2.678 0.135 0.843 0.556 1.314 0.123 RESID 68 (V): -0.038 0.104 0.263 0.395 1.200 0.238 RESID 69 (D): -6.579 0.223 0.553 -0.194 0.243 -0.686 RESID 70 (T): -1.663 0.378 ----- -0.677 0.979 -1.036 RESID 71 (P): ----- -0.106 -0.708 0.760 1.053 ----- RESID 72 (R): -1.346 -0.185 -0.139 -0.068 0.486 1.179 RESID 73 (E): -3.096 0.214 0.996 -0.233 0.364 0.260 RESID 74 (L): -0.988 0.286 -1.408 0.263 0.119 0.234 RESID 75 (L): 1.336 -0.021 0.104 0.117 0.628 0.420 RESID 76 (D): -1.571 0.221 1.673 -0.440 -1.151 0.391 RESID 77 (L): 1.940 0.282 1.287 -0.041 0.770 -0.400 RESID 78 (I): 1.188 0.243 -0.132 -0.878 0.052 0.839 RESID 79 (N): -11.024 0.661 1.338 -0.997 -1.215 0.479 RESID 80 (G): 3.560 ----- -0.020 0.645 ----- -0.097 RESID 81 (A): -1.864 0.065 0.431 0.345 0.195 0.024 RESID 82 (L): 0.439 0.313 -0.095 -1.035 0.985 -0.091 RESID 83 (A): 4.567 0.076 0.856 1.154 0.541 0.387 RESID 84 (E): -0.226 0.145 0.316 -0.224 -0.220 0.158 RESID 85 (A): 1.220 -0.156 0.954 1.675 -0.618 0.419 DATA CS_STAT_INFO N RMS: 2.559 ppm Count: 81 Average Difference: 0.233 +/- 2.564 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 91 Average Difference: -0.104 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.955 ppm Count: 82 Average Difference: -0.188 +/- 0.942 ppm DATA CS_STAT_INFO CA RMS: 0.813 ppm Count: 84 Average Difference: -0.131 +/- 0.808 ppm DATA CS_STAT_INFO CB RMS: 0.981 ppm Count: 77 Average Difference: -0.178 +/- 0.971 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 80 Average Difference: -0.160 +/- 0.467 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.280 4.280 4.494 -0.214 RESID 2 (A): C 173.689 173.689 177.759 -4.070 RESID 2 (A): CA 52.026 52.026 51.993 0.033 RESID 2 (A): CB 20.087 20.087 19.223 0.864 RESID 3 (T): N 117.470 117.470 120.843 -3.373 RESID 3 (T): HA 4.386 4.386 4.276 0.110 RESID 3 (T): C 172.917 172.917 173.538 -0.621 RESID 3 (T): CA 62.723 62.723 61.872 0.851 RESID 3 (T): CB 69.857 69.857 68.885 0.972 RESID 3 (T): H 8.666 8.666 8.435 0.231 RESID 4 (L): N 124.455 124.455 127.364 -2.909 RESID 4 (L): HA 4.360 4.360 4.132 0.228 RESID 4 (L): C 177.201 177.201 176.907 0.294 RESID 4 (L): CA 54.852 54.852 54.483 0.369 RESID 4 (L): CB 42.706 42.706 42.075 0.631 RESID 4 (L): H 8.154 8.154 8.001 0.153 RESID 5 (L): N 124.433 124.433 122.458 1.975 RESID 5 (L): HA 4.544 4.544 4.453 0.091 RESID 5 (L): C 177.915 177.915 177.107 0.808 RESID 5 (L): CA 55.376 55.376 54.527 0.849 RESID 5 (L): CB 42.862 42.862 42.064 0.798 RESID 5 (L): H 9.421 9.421 7.901 1.520 RESID 6 (T): N 114.654 114.654 112.068 2.586 RESID 6 (T): HA 4.795 4.795 4.563 0.232 RESID 6 (T): C 175.951 175.951 175.649 0.302 RESID 6 (T): CA 60.542 60.542 60.543 -0.001 RESID 6 (T): CB 72.503 72.503 70.372 2.131 RESID 6 (T): H 9.044 9.044 9.468 -0.424 RESID 7 (T): N 115.400 115.400 115.191 0.209 RESID 7 (T): HA 3.865 3.865 4.233 -0.368 RESID 7 (T): C 176.562 176.562 176.476 0.086 RESID 7 (T): CA 67.278 67.278 66.628 0.650 RESID 7 (T): CB 68.436 68.436 68.275 0.161 RESID 7 (T): H 8.840 8.840 8.635 0.205 RESID 8 (D): N 119.982 119.982 122.125 -2.143 RESID 8 (D): HA 4.618 4.618 4.521 0.097 RESID 8 (D): C 178.508 178.508 178.220 0.288 RESID 8 (D): CA 57.797 57.797 58.013 -0.216 RESID 8 (D): CB 41.334 41.334 40.292 1.042 RESID 8 (D): H 8.239 8.239 8.609 -0.370 RESID 9 (D): N 120.252 120.252 120.887 -0.635 RESID 9 (D): HA 4.543 4.543 4.449 0.094 RESID 9 (D): C 179.377 179.377 178.774 0.603 RESID 9 (D): CA 57.690 57.690 57.547 0.143 RESID 9 (D): CB 41.697 41.697 40.967 0.730 RESID 9 (D): H 7.891 7.891 7.834 0.057 RESID 10 (L): N 121.161 121.161 121.422 -0.261 RESID 10 (L): HA 4.205 4.205 4.175 0.030 RESID 10 (L): C 177.462 177.462 177.919 -0.457 RESID 10 (L): CA 57.960 57.960 57.907 0.053 RESID 10 (L): CB 42.043 42.043 42.000 0.043 RESID 10 (L): H 8.047 8.047 8.194 -0.147 RESID 11 (R): N 119.706 119.706 119.565 0.141 RESID 11 (R): HA 3.551 3.551 3.414 0.137 RESID 11 (R): C 177.728 177.728 178.385 -0.657 RESID 11 (R): CA 60.583 60.583 59.610 0.973 RESID 11 (R): CB 30.595 30.595 29.884 0.711 RESID 11 (R): H 8.827 8.827 8.306 0.521 RESID 12 (R): N 115.595 115.595 118.653 -3.058 RESID 12 (R): HA 4.028 4.028 4.076 -0.048 RESID 12 (R): C 178.374 178.374 178.593 -0.219 RESID 12 (R): CA 59.735 59.735 58.001 1.734 RESID 12 (R): CB 30.436 30.436 29.375 1.061 RESID 12 (R): H 8.017 8.017 8.378 -0.361 RESID 13 (A): N 119.879 119.879 122.654 -2.775 RESID 13 (A): HA 4.376 4.376 4.157 0.219 RESID 13 (A): C 180.021 180.021 180.052 -0.031 RESID 13 (A): CA 55.034 55.034 55.072 -0.038 RESID 13 (A): CB 18.637 18.637 18.196 0.441 RESID 13 (A): H 7.718 7.718 8.188 -0.470 RESID 14 (L): N 119.118 119.118 120.115 -0.997 RESID 14 (L): HA 4.370 4.370 4.302 0.068 RESID 14 (L): C 180.305 180.305 179.852 0.453 RESID 14 (L): CA 57.631 57.631 57.800 -0.169 RESID 14 (L): CB 41.789 41.789 42.190 -0.401 RESID 14 (L): H 8.381 8.381 8.132 0.249 RESID 15 (V): N 120.187 120.187 120.850 -0.663 RESID 15 (V): HA 3.923 3.923 3.732 0.191 RESID 15 (V): C 178.980 178.980 178.132 0.848 RESID 15 (V): CA 65.976 65.976 66.612 -0.637 RESID 15 (V): CB 32.062 32.062 31.570 0.492 RESID 15 (V): H 8.465 8.465 7.959 0.506 RESID 16 (E): N 119.725 119.725 119.892 -0.167 RESID 16 (E): HA 4.206 4.206 4.069 0.137 RESID 16 (E): C 178.468 178.468 179.528 -1.060 RESID 16 (E): CA 58.858 58.858 59.138 -0.280 RESID 16 (E): CB 29.824 29.824 29.094 0.730 RESID 16 (E): H 8.244 8.244 8.528 -0.284 RESID 17 (S): N 113.737 113.737 115.109 -1.372 RESID 17 (S): HA 4.559 4.559 4.482 0.077 RESID 17 (S): C 174.220 174.220 176.105 -1.885 RESID 17 (S): CA 59.836 59.836 60.931 -1.095 RESID 17 (S): CB 64.116 64.116 63.405 0.711 RESID 17 (S): H 7.801 7.801 8.122 -0.321 RESID 18 (A): N 123.111 123.111 121.354 1.757 RESID 18 (A): HA 4.358 4.358 4.072 0.286 RESID 18 (A): C 178.204 178.204 179.115 -0.911 RESID 18 (A): CA 52.997 52.997 53.772 -0.775 RESID 18 (A): CB 19.943 19.943 19.147 0.796 RESID 18 (A): H 7.840 7.840 7.599 0.241 RESID 19 (G): N 107.422 107.422 107.430 -0.008 RESID 19 (G): C 174.345 174.345 174.994 -0.649 RESID 19 (G): CA 45.614 45.614 45.529 0.085 RESID 19 (G): H 8.241 8.241 8.498 -0.257 RESID 20 (E): N 120.167 120.167 123.038 -2.871 RESID 20 (E): HA 4.476 4.476 4.358 0.118 RESID 20 (E): C 176.751 176.751 176.553 0.198 RESID 20 (E): CA 56.694 56.694 56.468 0.226 RESID 20 (E): CB 29.981 29.981 30.137 -0.157 RESID 20 (E): H 8.465 8.465 8.187 0.278 RESID 21 (T): N 113.985 113.985 115.094 -1.109 RESID 21 (T): HA 4.506 4.506 4.608 -0.102 RESID 21 (T): C 174.502 174.502 175.129 -0.627 RESID 21 (T): CA 61.751 61.751 61.378 0.373 RESID 21 (T): CB 70.068 70.068 70.132 -0.064 RESID 21 (T): H 8.249 8.249 8.244 0.005 RESID 22 (D): N 122.104 122.104 121.511 0.593 RESID 22 (D): HA 4.724 4.724 4.246 0.478 RESID 22 (D): C 176.791 176.791 175.891 0.900 RESID 22 (D): CA 54.670 54.670 55.113 -0.443 RESID 22 (D): CB 40.849 40.849 40.243 0.606 RESID 22 (D): H 8.485 8.485 8.484 0.001 RESID 23 (G): N 109.344 109.344 112.225 -2.881 RESID 23 (G): C 174.744 174.744 175.453 -0.709 RESID 23 (G): CA 45.807 45.807 45.452 0.355 RESID 23 (G): H 8.489 8.489 9.109 -0.620 RESID 24 (T): N 115.594 115.594 115.500 0.094 RESID 24 (T): HA 4.332 4.332 4.433 -0.101 RESID 24 (T): C 174.200 174.200 174.070 0.130 RESID 24 (T): CA 62.961 62.961 61.821 1.140 RESID 24 (T): CB 69.827 69.827 67.169 2.658 RESID 24 (T): H 8.106 8.106 8.242 -0.136 RESID 25 (D): N 123.567 123.567 123.247 0.320 RESID 25 (D): HA 4.713 4.713 4.656 0.057 RESID 25 (D): C 176.115 176.115 176.372 -0.257 RESID 25 (D): CA 54.341 54.341 54.716 -0.375 RESID 25 (D): CB 40.939 40.939 39.808 1.131 RESID 25 (D): H 8.590 8.590 8.290 0.300 RESID 26 (L): N 123.589 123.589 114.874 8.715 RESID 26 (L): HA 4.361 4.361 4.675 -0.314 RESID 26 (L): C 176.463 176.463 176.933 -0.470 RESID 26 (L): CA 54.279 54.279 54.479 -0.200 RESID 26 (L): CB 41.150 41.150 41.402 -0.252 RESID 26 (L): H 8.448 8.448 7.131 1.317 RESID 27 (S): N 115.188 115.188 116.045 -0.857 RESID 27 (S): HA 4.320 4.320 4.421 -0.101 RESID 27 (S): C 175.108 175.108 175.067 0.041 RESID 27 (S): CA 59.694 59.694 58.533 1.161 RESID 27 (S): CB 64.214 64.214 62.271 1.943 RESID 27 (S): H 8.248 8.248 8.128 0.120 RESID 28 (G): N 111.343 111.343 116.978 -5.635 RESID 28 (G): C 174.255 174.255 173.085 1.170 RESID 28 (G): CA 45.416 45.416 44.773 0.643 RESID 28 (G): H 8.568 8.568 8.144 0.424 RESID 29 (D): N 122.959 122.959 123.612 -0.653 RESID 29 (D): HA 4.845 4.845 4.714 0.131 RESID 29 (D): C 176.437 176.437 175.689 0.748 RESID 29 (D): CA 54.266 54.266 53.887 0.379 RESID 29 (D): CB 39.632 39.632 41.490 -1.858 RESID 29 (D): H 8.663 8.663 8.451 0.212 RESID 30 (F): N 121.956 121.956 119.667 2.289 RESID 30 (F): HA 4.723 4.723 4.720 0.003 RESID 30 (F): C 175.418 175.418 173.954 1.464 RESID 30 (F): CA 57.743 57.743 56.692 1.051 RESID 30 (F): CB 40.403 40.403 39.039 1.364 RESID 30 (F): H 8.048 8.048 8.023 0.025 RESID 31 (L): N 118.664 118.664 119.698 -1.034 RESID 31 (L): HA 3.323 3.323 3.868 -0.545 RESID 31 (L): C 176.455 176.455 177.617 -1.162 RESID 31 (L): CA 57.861 57.861 56.163 1.698 RESID 31 (L): CB 42.167 42.167 42.058 0.109 RESID 31 (L): H 7.525 7.525 7.910 -0.385 RESID 32 (D): N 111.809 111.809 118.164 -6.355 RESID 32 (D): HA 5.049 5.049 4.507 0.542 RESID 32 (D): C 175.876 175.876 175.883 -0.007 RESID 32 (D): CA 53.700 53.700 54.397 -0.697 RESID 32 (D): CB 41.780 41.780 41.230 0.550 RESID 32 (D): H 8.025 8.025 7.874 0.151 RESID 33 (L): N 122.121 122.121 119.357 2.764 RESID 33 (L): HA 4.333 4.333 4.208 0.125 RESID 33 (L): C 174.910 174.910 176.188 -1.278 RESID 33 (L): CA 54.333 54.333 55.075 -0.742 RESID 33 (L): CB 42.451 42.451 43.187 -0.736 RESID 33 (L): H 7.213 7.213 7.490 -0.277 RESID 34 (R): N 116.262 116.262 116.129 0.133 RESID 34 (R): HA 4.731 4.731 4.381 0.350 RESID 34 (R): C 180.010 180.010 177.428 2.582 RESID 34 (R): CA 55.394 55.394 54.533 0.861 RESID 34 (R): CB 30.203 30.203 32.606 -2.403 RESID 34 (R): H 8.434 8.434 7.802 0.632 RESID 35 (F): N 122.494 122.494 120.740 1.754 RESID 35 (F): HA 4.368 4.368 4.107 0.261 RESID 35 (F): C 178.684 178.684 177.667 1.017 RESID 35 (F): CA 62.854 62.854 62.705 0.149 RESID 35 (F): CB 38.035 38.035 38.689 -0.654 RESID 35 (F): H 8.372 8.372 8.555 -0.182 RESID 36 (E): N 116.928 116.928 118.799 -1.871 RESID 36 (E): HA 4.359 4.359 4.176 0.183 RESID 36 (E): C 178.439 178.439 178.937 -0.498 RESID 36 (E): CA 59.213 59.213 59.867 -0.654 RESID 36 (E): CB 29.371 29.371 28.733 0.638 RESID 36 (E): H 9.628 9.628 8.736 0.892 RESID 37 (D): N 118.437 118.437 119.293 -0.856 RESID 37 (D): HA 4.803 4.803 4.457 0.346 RESID 37 (D): C 177.830 177.830 177.715 0.115 RESID 37 (D): CA 56.451 56.451 56.478 -0.027 RESID 37 (D): CB 41.326 41.326 40.652 0.674 RESID 37 (D): H 7.590 7.590 8.409 -0.819 RESID 38 (I): N 113.604 113.604 113.419 0.185 RESID 38 (I): HA 4.576 4.576 4.404 0.172 RESID 38 (I): C 176.099 176.099 176.358 -0.259 RESID 38 (I): CA 62.157 62.157 60.520 1.637 RESID 38 (I): CB 38.774 38.774 37.300 1.474 RESID 38 (I): H 7.705 7.705 7.417 0.288 RESID 39 (G): N 106.766 106.766 109.003 -2.237 RESID 39 (G): C 176.099 176.099 174.256 1.843 RESID 39 (G): CA 46.338 46.338 45.920 0.418 RESID 39 (G): H 7.736 7.736 7.693 0.043 RESID 40 (Y): N 121.301 121.301 120.277 1.024 RESID 40 (Y): HA 4.587 4.587 4.588 -0.001 RESID 40 (Y): C 174.516 174.516 175.268 -0.752 RESID 40 (Y): CA 58.402 58.402 58.154 0.248 RESID 40 (Y): CB 40.246 40.246 39.110 1.136 RESID 40 (Y): H 7.985 7.985 8.305 -0.320 RESID 41 (D): N 123.242 123.242 123.929 -0.687 RESID 41 (D): HA 4.748 4.748 4.864 -0.116 RESID 41 (D): C 175.766 175.766 176.934 -1.168 RESID 41 (D): CA 52.574 52.574 53.613 -1.039 RESID 41 (D): CB 41.752 41.752 42.975 -1.224 RESID 41 (D): H 8.032 8.032 8.463 -0.431 RESID 42 (S): N 114.147 114.147 115.706 -1.559 RESID 42 (S): HA 4.203 4.203 4.246 -0.043 RESID 42 (S): C 175.951 175.951 176.522 -0.571 RESID 42 (S): CA 60.495 60.495 60.934 -0.439 RESID 42 (S): CB 65.773 65.773 63.032 2.741 RESID 43 (L): N 124.030 124.030 122.999 1.031 RESID 43 (L): HA 4.253 4.253 4.139 0.114 RESID 43 (L): C 178.993 178.993 178.450 0.543 RESID 43 (L): CA 58.450 58.450 57.188 1.262 RESID 43 (L): CB 41.124 41.124 40.989 0.135 RESID 43 (L): H 7.823 7.823 8.116 -0.293 RESID 44 (A): N 123.003 123.003 119.748 3.255 RESID 44 (A): HA 4.292 4.292 4.055 0.237 RESID 44 (A): C 181.850 181.850 180.123 1.727 RESID 44 (A): CA 55.114 55.114 54.757 0.357 RESID 44 (A): CB 18.739 18.739 17.912 0.827 RESID 44 (A): H 8.122 8.122 8.109 0.013 RESID 45 (L): N 120.894 120.894 120.376 0.518 RESID 45 (L): HA 3.889 3.889 4.009 -0.120 RESID 45 (L): C 178.320 178.320 178.865 -0.545 RESID 45 (L): CA 58.231 58.231 57.891 0.340 RESID 45 (L): CB 41.328 41.328 42.168 -0.840 RESID 45 (L): H 8.399 8.399 7.832 0.567 RESID 46 (M): N 119.837 119.837 116.479 3.358 RESID 46 (M): HA 4.195 4.195 4.069 0.126 RESID 46 (M): C 179.596 179.596 178.403 1.193 RESID 46 (M): CA 58.925 58.925 59.043 -0.118 RESID 46 (M): CB 32.262 32.262 32.324 -0.062 RESID 46 (M): H 8.240 8.240 8.587 -0.347 RESID 47 (E): N 120.516 120.516 120.978 -0.462 RESID 47 (E): HA 4.196 4.196 4.079 0.117 RESID 47 (E): C 179.213 179.213 178.918 0.295 RESID 47 (E): CA 59.435 59.435 59.818 -0.383 RESID 47 (E): CB 29.094 29.094 29.400 -0.306 RESID 47 (E): H 8.460 8.460 8.104 0.356 RESID 48 (T): N 118.558 118.558 116.876 1.682 RESID 48 (T): HA 3.939 3.939 4.076 -0.137 RESID 48 (T): C 176.261 176.261 176.384 -0.123 RESID 48 (T): CA 67.890 67.890 66.481 1.409 RESID 48 (T): CB 68.201 68.201 68.832 -0.631 RESID 48 (T): H 8.292 8.292 7.777 0.515 RESID 49 (A): N 123.758 123.758 123.273 0.485 RESID 49 (A): HA 3.923 3.923 4.089 -0.166 RESID 49 (A): C 178.716 178.716 179.113 -0.397 RESID 49 (A): CA 56.172 56.172 55.054 1.118 RESID 49 (A): CB 17.592 17.592 18.104 -0.512 RESID 49 (A): H 8.701 8.701 7.554 1.147 RESID 50 (A): N 119.554 119.554 120.821 -1.267 RESID 50 (A): HA 4.260 4.260 4.293 -0.033 RESID 50 (A): C 181.260 181.260 179.786 1.474 RESID 50 (A): CA 55.470 55.470 54.644 0.826 RESID 50 (A): CB 18.200 18.200 18.387 -0.187 RESID 50 (A): H 8.186 8.186 8.157 0.029 RESID 51 (R): N 119.700 119.700 118.588 1.112 RESID 51 (R): HA 4.238 4.238 4.127 0.111 RESID 51 (R): C 179.596 179.596 178.986 0.610 RESID 51 (R): CA 59.234 59.234 58.465 0.769 RESID 51 (R): CB 30.561 30.561 29.571 0.990 RESID 51 (R): H 8.148 8.148 7.751 0.397 RESID 52 (L): N 120.257 120.257 120.130 0.127 RESID 52 (L): HA 4.313 4.313 4.255 0.058 RESID 52 (L): C 179.220 179.220 179.304 -0.084 RESID 52 (L): CA 58.230 58.230 58.144 0.086 RESID 52 (L): CB 42.589 42.589 41.447 1.143 RESID 52 (L): H 8.461 8.461 7.861 0.600 RESID 53 (E): N 119.122 119.122 119.354 -0.232 RESID 53 (E): HA 4.114 4.114 3.995 0.119 RESID 53 (E): C 179.290 179.290 179.727 -0.437 RESID 53 (E): CA 60.110 60.110 59.899 0.211 RESID 53 (E): CB 29.130 29.130 29.516 -0.386 RESID 53 (E): H 8.879 8.879 8.616 0.263 RESID 54 (S): N 112.922 112.922 115.227 -2.305 RESID 54 (S): HA 4.382 4.382 4.191 0.191 RESID 54 (S): C 176.971 176.971 176.247 0.724 RESID 54 (S): CA 61.234 61.234 61.718 -0.483 RESID 54 (S): CB 63.087 63.087 63.196 -0.109 RESID 54 (S): H 8.072 8.072 7.964 0.108 RESID 55 (R): N 120.579 120.579 121.966 -1.387 RESID 55 (R): HA 4.093 4.093 3.982 0.111 RESID 55 (R): C 177.858 177.858 178.234 -0.376 RESID 55 (R): CA 58.856 58.856 58.601 0.255 RESID 55 (R): CB 30.834 30.834 30.396 0.438 RESID 55 (R): H 8.170 8.170 7.929 0.241 RESID 56 (Y): N 113.335 113.335 115.137 -1.802 RESID 56 (Y): HA 4.696 4.696 4.511 0.185 RESID 56 (Y): C 175.981 175.981 175.754 0.227 RESID 56 (Y): CA 58.944 58.944 58.233 0.711 RESID 56 (Y): CB 39.341 39.341 39.161 0.180 RESID 56 (Y): H 8.063 8.063 7.872 0.191 RESID 57 (G): N 109.507 109.507 109.125 0.382 RESID 57 (G): C 174.616 174.616 174.406 0.210 RESID 57 (G): CA 47.315 47.315 45.052 2.263 RESID 57 (G): H 7.946 7.946 7.771 0.175 RESID 58 (V): N 112.695 112.695 116.522 -3.827 RESID 58 (V): HA 4.648 4.648 4.618 0.030 RESID 58 (V): C 174.098 174.098 173.510 0.588 RESID 58 (V): CA 59.427 59.427 59.870 -0.443 RESID 58 (V): CB 34.672 34.672 34.806 -0.134 RESID 58 (V): H 7.500 7.500 8.176 -0.676 RESID 59 (S): N 117.143 117.143 115.077 2.066 RESID 59 (S): HA 4.812 4.812 4.986 -0.174 RESID 59 (S): C 173.610 173.610 173.472 0.138 RESID 59 (S): CA 56.928 56.928 57.551 -0.623 RESID 59 (S): CB 64.255 64.255 64.683 -0.429 RESID 59 (S): H 8.480 8.480 8.157 0.323 RESID 60 (I): N 125.672 125.672 126.540 -0.868 RESID 60 (I): HA 4.594 4.594 4.388 0.206 RESID 60 (I): CA 57.845 57.845 58.747 -0.902 RESID 60 (I): CB 39.892 39.892 38.214 1.679 RESID 60 (I): H 8.243 8.243 9.212 -0.969 RESID 61 (P): HA 4.542 4.542 4.396 0.146 RESID 61 (P): C 177.212 177.212 177.238 -0.026 RESID 61 (P): CA 63.301 63.301 62.571 0.730 RESID 61 (P): CB 32.700 32.700 32.612 0.088 RESID 62 (D): N 122.080 122.080 122.051 0.029 RESID 62 (D): HA 4.447 4.447 4.193 0.254 RESID 62 (D): C 177.266 177.266 178.087 -0.821 RESID 62 (D): CA 56.794 56.794 57.984 -1.190 RESID 62 (D): CB 40.598 40.598 41.055 -0.457 RESID 62 (D): H 8.739 8.739 8.747 -0.008 RESID 63 (D): N 116.637 116.637 118.330 -1.693 RESID 63 (D): HA 4.536 4.536 4.413 0.123 RESID 63 (D): C 177.138 177.138 178.662 -1.524 RESID 63 (D): CA 54.719 54.719 56.604 -1.885 RESID 63 (D): CB 39.679 39.679 40.696 -1.017 RESID 63 (D): H 8.542 8.542 8.599 -0.057 RESID 64 (V): N 118.521 118.521 120.662 -2.141 RESID 64 (V): HA 3.885 3.885 3.803 0.082 RESID 64 (V): C 177.138 177.138 177.700 -0.562 RESID 64 (V): CA 64.438 64.438 64.941 -0.503 RESID 64 (V): CB 32.334 32.334 31.558 0.776 RESID 64 (V): H 7.442 7.442 7.544 -0.102 RESID 65 (A): N 122.937 122.937 122.865 0.072 RESID 65 (A): HA 4.019 4.019 4.223 -0.204 RESID 65 (A): C 178.120 178.120 179.033 -0.913 RESID 65 (A): CA 54.601 54.601 54.901 -0.300 RESID 65 (A): CB 18.562 18.562 18.340 0.222 RESID 65 (A): H 8.178 8.178 7.778 0.400 RESID 66 (G): N 102.206 102.206 103.907 -1.701 RESID 66 (G): C 174.236 174.236 174.715 -0.479 RESID 66 (G): CA 45.774 45.774 44.986 0.788 RESID 66 (G): H 8.044 8.044 7.672 0.372 RESID 67 (R): N 117.369 117.369 119.646 -2.277 RESID 67 (R): HA 4.598 4.598 4.502 0.096 RESID 67 (R): C 176.280 176.280 176.771 -0.491 RESID 67 (R): CA 55.833 55.833 55.672 0.161 RESID 67 (R): CB 31.786 31.786 30.640 1.147 RESID 67 (R): H 7.648 7.648 7.571 0.077 RESID 68 (V): N 116.597 116.597 116.107 0.490 RESID 68 (V): HA 4.430 4.430 4.242 0.188 RESID 68 (V): C 175.025 175.025 174.721 0.304 RESID 68 (V): CA 61.764 61.764 61.163 0.601 RESID 68 (V): CB 33.350 33.350 33.410 -0.060 RESID 68 (V): H 7.545 7.545 7.251 0.294 RESID 69 (D): N 120.888 120.888 117.948 2.940 RESID 69 (D): HA 5.290 5.290 4.989 0.301 RESID 69 (D): C 176.162 176.162 175.396 0.766 RESID 69 (D): CA 55.378 55.378 55.396 -0.018 RESID 69 (D): CB 43.861 43.861 43.221 0.640 RESID 69 (D): H 9.059 9.059 8.527 0.532 RESID 70 (T): N 108.220 108.220 112.372 -4.152 RESID 70 (T): HA 4.946 4.946 4.724 0.222 RESID 70 (T): CA 57.688 57.688 58.790 -1.102 RESID 70 (T): CB 71.200 71.200 70.076 1.124 RESID 70 (T): H 7.454 7.454 8.888 -1.434 RESID 71 (P): HA 4.223 4.223 4.370 -0.147 RESID 71 (P): C 177.322 177.322 178.097 -0.775 RESID 71 (P): CA 65.754 65.754 65.390 0.364 RESID 71 (P): CB 32.774 32.774 31.570 1.204 RESID 72 (R): N 117.563 117.563 118.445 -0.882 RESID 72 (R): HA 3.609 3.609 3.875 -0.266 RESID 72 (R): C 177.718 177.718 178.083 -0.365 RESID 72 (R): CA 60.156 60.156 59.743 0.413 RESID 72 (R): CB 30.532 30.532 29.930 0.602 RESID 72 (R): H 9.024 9.024 7.877 1.147 RESID 73 (E): N 116.378 116.378 119.788 -3.410 RESID 73 (E): HA 4.237 4.237 4.044 0.193 RESID 73 (E): C 179.996 179.996 178.934 1.062 RESID 73 (E): CA 58.893 58.893 59.089 -0.196 RESID 73 (E): CB 29.721 29.721 29.414 0.307 RESID 73 (E): H 7.831 7.831 7.715 0.116 RESID 74 (L): N 120.607 120.607 121.956 -1.349 RESID 74 (L): HA 4.272 4.272 4.007 0.265 RESID 74 (L): C 177.033 177.033 178.229 -1.196 RESID 74 (L): CA 58.208 58.208 57.959 0.249 RESID 74 (L): CB 42.252 42.252 42.183 0.069 RESID 74 (L): H 7.764 7.764 7.633 0.132 RESID 75 (L): N 120.986 120.986 119.893 1.093 RESID 75 (L): HA 3.882 3.882 3.896 -0.014 RESID 75 (L): C 178.091 178.091 177.966 0.125 RESID 75 (L): CA 58.433 58.433 58.469 -0.036 RESID 75 (L): CB 42.313 42.313 41.582 0.731 RESID 75 (L): H 8.725 8.725 8.434 0.291 RESID 76 (D): N 117.485 117.485 119.159 -1.674 RESID 76 (D): HA 4.473 4.473 4.310 0.163 RESID 76 (D): C 179.996 179.996 178.495 1.501 RESID 76 (D): CA 57.337 57.337 57.516 -0.179 RESID 76 (D): CB 39.834 39.834 40.850 -1.016 RESID 76 (D): H 8.664 8.664 7.844 0.820 RESID 77 (L): N 122.846 122.846 121.409 1.437 RESID 77 (L): HA 4.275 4.275 4.011 0.264 RESID 77 (L): C 179.837 179.837 178.658 1.179 RESID 77 (L): CA 58.235 58.235 58.135 0.100 RESID 77 (L): CB 42.736 42.736 41.851 0.885 RESID 77 (L): H 7.977 7.977 8.172 -0.195 RESID 78 (I): N 119.793 119.793 118.978 0.815 RESID 78 (I): HA 3.740 3.740 3.589 0.151 RESID 78 (I): C 177.681 177.681 178.126 -0.445 RESID 78 (I): CA 64.715 64.715 64.155 0.560 RESID 78 (I): CB 37.440 37.440 36.314 1.126 RESID 78 (I): H 8.303 8.303 8.070 0.233 RESID 79 (N): N 107.820 107.820 118.748 -10.928 RESID 79 (N): HA 4.900 4.900 4.286 0.614 RESID 79 (N): C 179.380 179.380 178.047 1.333 RESID 79 (N): CA 55.417 55.417 56.294 -0.877 RESID 79 (N): CB 37.201 37.201 38.421 -1.220 RESID 79 (N): H 8.873 8.873 8.516 0.357 RESID 80 (G): N 109.976 109.976 106.984 2.992 RESID 80 (G): C 175.704 175.704 175.317 0.387 RESID 80 (G): CA 47.052 47.052 46.563 0.489 RESID 80 (G): H 8.383 8.383 8.424 -0.041 RESID 81 (A): N 124.020 124.020 124.743 -0.723 RESID 81 (A): HA 4.452 4.452 4.064 0.388 RESID 81 (A): C 180.467 180.467 179.465 1.002 RESID 81 (A): CA 54.255 54.255 54.147 0.108 RESID 81 (A): CB 18.615 18.615 18.581 0.034 RESID 81 (A): H 7.620 7.620 7.801 -0.181 RESID 82 (L): N 119.821 119.821 118.429 1.392 RESID 82 (L): HA 4.223 4.223 3.842 0.381 RESID 82 (L): C 178.768 178.768 178.775 -0.007 RESID 82 (L): CA 56.948 56.948 57.946 -0.998 RESID 82 (L): CB 42.595 42.595 41.646 0.949 RESID 82 (L): H 8.273 8.273 8.429 -0.156 RESID 83 (A): N 121.346 121.346 118.509 2.837 RESID 83 (A): HA 4.283 4.283 4.095 0.188 RESID 83 (A): C 178.632 178.632 178.813 -0.181 RESID 83 (A): CA 53.920 53.920 54.278 -0.358 RESID 83 (A): CB 18.994 18.994 18.401 0.593 RESID 83 (A): H 7.964 7.964 7.609 0.355 RESID 84 (E): N 117.086 117.086 118.695 -1.609 RESID 84 (E): HA 4.382 4.382 4.193 0.189 RESID 84 (E): C 176.261 176.261 177.889 -1.628 RESID 84 (E): CA 56.611 56.611 57.493 -0.882 RESID 84 (E): CB 29.936 29.936 29.811 0.126 RESID 84 (E): H 7.761 7.761 7.665 0.096 RESID 85 (A): N 124.161 124.161 121.699 2.462 RESID 85 (A): HA 4.489 4.489 4.166 0.323 RESID 85 (A): C 176.530 176.530 176.747 -0.217 RESID 85 (A): CA 52.626 52.626 52.664 -0.038 RESID 85 (A): CB 19.492 19.492 19.079 0.413 RESID 85 (A): H 7.840 7.840 7.563 0.277 N HA C CA CB H RESID 3 (T): -3.373 0.110 -0.621 0.851 0.972 0.231 RESID 4 (L): -2.909 0.228 0.294 0.369 0.631 0.153 RESID 5 (L): 1.975 0.091 0.808 0.849 0.798 1.520 RESID 6 (T): 2.586 0.232 0.302 -0.001 2.131 -0.424 RESID 7 (T): 0.209 -0.368 0.086 0.650 0.161 0.205 RESID 8 (D): -2.143 0.097 0.288 -0.216 1.042 -0.370 RESID 9 (D): -0.635 0.094 0.603 0.143 0.730 0.057 RESID 10 (L): -0.261 0.030 -0.457 0.053 0.043 -0.147 RESID 11 (R): 0.141 0.137 -0.657 0.973 0.711 0.521 RESID 12 (R): -3.058 -0.048 -0.219 1.734 1.061 -0.361 RESID 13 (A): -2.775 0.219 -0.031 -0.038 0.441 -0.470 RESID 14 (L): -0.997 0.068 0.453 -0.169 -0.401 0.249 RESID 15 (V): -0.663 0.191 0.848 -0.637 0.492 0.506 RESID 16 (E): -0.167 0.137 -1.060 -0.280 0.730 -0.284 RESID 17 (S): -1.372 0.077 -1.885 -1.095 0.711 -0.321 RESID 18 (A): 1.757 0.286 -0.911 -0.775 0.796 0.241 RESID 19 (G): -0.008 ----- -0.649 0.085 ----- -0.257 RESID 20 (E): -2.871 0.118 0.198 0.226 -0.157 0.278 RESID 21 (T): -1.109 -0.102 -0.627 0.373 -0.064 0.005 RESID 22 (D): 0.593 0.478 0.900 -0.443 0.606 0.001 RESID 23 (G): -2.881 ----- -0.709 0.355 ----- -0.620 RESID 24 (T): 0.094 -0.101 0.130 1.140 2.658 -0.136 RESID 25 (D): 0.320 0.057 -0.257 -0.375 1.131 0.300 RESID 26 (L): 8.715 -0.314 -0.470 -0.200 -0.252 1.317 RESID 27 (S): -0.857 -0.101 0.041 1.161 1.943 0.120 RESID 28 (G): -5.635 ----- 1.170 0.643 ----- 0.424 RESID 29 (D): -0.653 0.131 0.748 0.379 -1.858 0.212 RESID 30 (F): 2.289 0.003 1.464 1.051 1.364 0.025 RESID 31 (L): -1.034 -0.545 -1.162 1.698 0.109 -0.385 RESID 32 (D): -6.355 0.542 -0.007 -0.697 0.550 0.151 RESID 33 (L): 2.764 0.125 -1.278 -0.742 -0.736 -0.277 RESID 34 (R): 0.133 0.350 2.582 0.861 -2.403 0.632 RESID 35 (F): 1.754 0.261 1.017 0.149 -0.654 -0.182 RESID 36 (E): -1.871 0.183 -0.498 -0.654 0.638 0.892 RESID 37 (D): -0.856 0.346 0.115 -0.027 0.674 -0.819 RESID 38 (I): 0.185 0.172 -0.259 1.637 1.474 0.288 RESID 39 (G): -2.237 ----- 1.843 0.418 ----- 0.043 RESID 40 (Y): 1.024 -0.001 -0.752 0.248 1.136 -0.320 RESID 41 (D): -0.687 -0.116 -1.168 -1.039 -1.224 -0.431 RESID 42 (S): -1.559 -0.043 -0.571 -0.439 2.741 ----- RESID 43 (L): 1.031 0.114 0.543 1.262 0.135 -0.293 RESID 44 (A): 3.255 0.237 1.727 0.357 0.827 0.013 RESID 45 (L): 0.518 -0.120 -0.545 0.340 -0.840 0.567 RESID 46 (M): 3.358 0.126 1.193 -0.118 -0.062 -0.347 RESID 47 (E): -0.462 0.117 0.295 -0.383 -0.306 0.356 RESID 48 (T): 1.682 -0.137 -0.123 1.409 -0.631 0.515 RESID 49 (A): 0.485 -0.166 -0.397 1.118 -0.512 1.147 RESID 50 (A): -1.267 -0.033 1.474 0.826 -0.187 0.029 RESID 51 (R): 1.112 0.111 0.610 0.769 0.990 0.397 RESID 52 (L): 0.127 0.058 -0.084 0.086 1.143 0.600 RESID 53 (E): -0.232 0.119 -0.437 0.211 -0.386 0.263 RESID 54 (S): -2.305 0.191 0.724 -0.483 -0.109 0.108 RESID 55 (R): -1.387 0.111 -0.376 0.255 0.438 0.241 RESID 56 (Y): -1.802 0.185 0.227 0.711 0.180 0.191 RESID 57 (G): 0.382 ----- 0.210 2.263 ----- 0.175 RESID 58 (V): -3.827 0.030 0.588 -0.443 -0.134 -0.676 RESID 59 (S): 2.066 -0.174 0.138 -0.623 -0.429 0.323 RESID 60 (I): -0.868 0.206 ----- -0.902 1.679 -0.969 RESID 61 (P): ----- 0.146 -0.026 0.730 0.088 ----- RESID 62 (D): 0.029 0.254 -0.821 -1.190 -0.457 -0.008 RESID 63 (D): -1.693 0.123 -1.524 -1.885 -1.017 -0.057 RESID 64 (V): -2.141 0.082 -0.562 -0.503 0.776 -0.102 RESID 65 (A): 0.072 -0.204 -0.913 -0.300 0.222 0.400 RESID 66 (G): -1.701 ----- -0.479 0.788 ----- 0.372 RESID 67 (R): -2.277 0.096 -0.491 0.161 1.147 0.077 RESID 68 (V): 0.490 0.188 0.304 0.601 -0.060 0.294 RESID 69 (D): 2.940 0.301 0.766 -0.018 0.640 0.532 RESID 70 (T): -4.152 0.222 ----- -1.102 1.124 -1.434 RESID 71 (P): ----- -0.147 -0.775 0.364 1.204 ----- RESID 72 (R): -0.882 -0.266 -0.365 0.413 0.602 1.147 RESID 73 (E): -3.410 0.193 1.062 -0.196 0.307 0.116 RESID 74 (L): -1.349 0.265 -1.196 0.249 0.069 0.132 RESID 75 (L): 1.093 -0.014 0.125 -0.036 0.731 0.291 RESID 76 (D): -1.674 0.163 1.501 -0.179 -1.016 0.820 RESID 77 (L): 1.437 0.264 1.179 0.100 0.885 -0.195 RESID 78 (I): 0.815 0.151 -0.445 0.560 1.126 0.233 RESID 79 (N): -10.928 0.614 1.333 -0.877 -1.220 0.357 RESID 80 (G): 2.992 ----- 0.387 0.489 ----- -0.041 RESID 81 (A): -0.723 0.388 1.002 0.108 0.034 -0.181 RESID 82 (L): 1.392 0.381 -0.007 -0.998 0.949 -0.156 RESID 83 (A): 2.837 0.188 -0.181 -0.358 0.593 0.355 RESID 84 (E): -1.609 0.189 -1.628 -0.882 0.126 0.096 RESID 85 (A): 2.462 0.323 -0.217 -0.038 0.413 0.277 DATA CS_STAT_INFO N RMS: 2.550 ppm Count: 81 Average Difference: 0.451 +/- 2.525 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 91 Average Difference: -0.133 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.961 ppm Count: 82 Average Difference: 0.008 +/- 0.967 ppm DATA CS_STAT_INFO CA RMS: 0.758 ppm Count: 84 Average Difference: -0.130 +/- 0.751 ppm DATA CS_STAT_INFO CB RMS: 0.969 ppm Count: 77 Average Difference: -0.372 +/- 0.901 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 80 Average Difference: -0.107 +/- 0.477 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.280 4.280 4.523 -0.243 RESID 2 (A): C 173.689 173.689 176.784 -3.095 RESID 2 (A): CA 52.026 52.026 51.823 0.203 RESID 2 (A): CB 20.087 20.087 19.194 0.893 RESID 3 (T): N 117.470 117.470 120.277 -2.807 RESID 3 (T): HA 4.386 4.386 4.492 -0.106 RESID 3 (T): C 172.917 172.917 173.590 -0.673 RESID 3 (T): CA 62.723 62.723 61.882 0.841 RESID 3 (T): CB 69.857 69.857 69.220 0.637 RESID 3 (T): H 8.666 8.666 8.538 0.128 RESID 4 (L): N 124.455 124.455 127.144 -2.689 RESID 4 (L): HA 4.360 4.360 4.172 0.188 RESID 4 (L): C 177.201 177.201 176.352 0.849 RESID 4 (L): CA 54.852 54.852 55.099 -0.247 RESID 4 (L): CB 42.706 42.706 42.276 0.430 RESID 4 (L): H 8.154 8.154 8.362 -0.208 RESID 5 (L): N 124.433 124.433 118.721 5.712 RESID 5 (L): HA 4.544 4.544 4.635 -0.091 RESID 5 (L): C 177.915 177.915 176.580 1.335 RESID 5 (L): CA 55.376 55.376 53.848 1.528 RESID 5 (L): CB 42.862 42.862 42.765 0.097 RESID 5 (L): H 9.421 9.421 7.901 1.520 RESID 6 (T): N 114.654 114.654 110.404 4.250 RESID 6 (T): HA 4.795 4.795 4.611 0.184 RESID 6 (T): C 175.951 175.951 175.630 0.321 RESID 6 (T): CA 60.542 60.542 60.265 0.277 RESID 6 (T): CB 72.503 72.503 70.331 2.172 RESID 6 (T): H 9.044 9.044 9.349 -0.305 RESID 7 (T): N 115.400 115.400 113.239 2.161 RESID 7 (T): HA 3.865 3.865 4.228 -0.363 RESID 7 (T): C 176.562 176.562 175.928 0.634 RESID 7 (T): CA 67.278 67.278 66.061 1.217 RESID 7 (T): CB 68.436 68.436 68.290 0.145 RESID 7 (T): H 8.840 8.840 8.502 0.338 RESID 8 (D): N 119.982 119.982 121.164 -1.182 RESID 8 (D): HA 4.618 4.618 4.605 0.013 RESID 8 (D): C 178.508 178.508 177.649 0.859 RESID 8 (D): CA 57.797 57.797 57.636 0.161 RESID 8 (D): CB 41.334 41.334 40.671 0.663 RESID 8 (D): H 8.239 8.239 7.783 0.456 RESID 9 (D): N 120.252 120.252 121.284 -1.032 RESID 9 (D): HA 4.543 4.543 4.433 0.110 RESID 9 (D): C 179.377 179.377 178.108 1.269 RESID 9 (D): CA 57.690 57.690 57.933 -0.243 RESID 9 (D): CB 41.697 41.697 41.009 0.688 RESID 9 (D): H 7.891 7.891 7.545 0.346 RESID 10 (L): N 121.161 121.161 120.991 0.170 RESID 10 (L): HA 4.205 4.205 4.165 0.040 RESID 10 (L): C 177.462 177.462 178.220 -0.758 RESID 10 (L): CA 57.960 57.960 57.706 0.253 RESID 10 (L): CB 42.043 42.043 42.154 -0.111 RESID 10 (L): H 8.047 8.047 7.663 0.384 RESID 11 (R): N 119.706 119.706 119.152 0.554 RESID 11 (R): HA 3.551 3.551 3.357 0.194 RESID 11 (R): C 177.728 177.728 178.311 -0.583 RESID 11 (R): CA 60.583 60.583 59.564 1.019 RESID 11 (R): CB 30.595 30.595 29.792 0.803 RESID 11 (R): H 8.827 8.827 8.266 0.561 RESID 12 (R): N 115.595 115.595 119.160 -3.565 RESID 12 (R): HA 4.028 4.028 3.991 0.037 RESID 12 (R): C 178.374 178.374 178.458 -0.084 RESID 12 (R): CA 59.735 59.735 59.298 0.437 RESID 12 (R): CB 30.436 30.436 30.107 0.329 RESID 12 (R): H 8.017 8.017 8.157 -0.140 RESID 13 (A): N 119.879 119.879 121.980 -2.101 RESID 13 (A): HA 4.376 4.376 4.158 0.218 RESID 13 (A): C 180.021 180.021 180.068 -0.047 RESID 13 (A): CA 55.034 55.034 54.978 0.056 RESID 13 (A): CB 18.637 18.637 18.302 0.335 RESID 13 (A): H 7.718 7.718 8.130 -0.412 RESID 14 (L): N 119.118 119.118 119.464 -0.346 RESID 14 (L): HA 4.370 4.370 4.230 0.140 RESID 14 (L): C 180.305 180.305 179.081 1.224 RESID 14 (L): CA 57.631 57.631 57.473 0.158 RESID 14 (L): CB 41.789 41.789 42.217 -0.428 RESID 14 (L): H 8.381 8.381 7.787 0.594 RESID 15 (V): N 120.187 120.187 120.278 -0.091 RESID 15 (V): HA 3.923 3.923 3.593 0.330 RESID 15 (V): C 178.980 178.980 178.426 0.554 RESID 15 (V): CA 65.976 65.976 67.227 -1.251 RESID 15 (V): CB 32.062 32.062 31.692 0.370 RESID 15 (V): H 8.465 8.465 7.832 0.633 RESID 16 (E): N 119.725 119.725 116.953 2.772 RESID 16 (E): HA 4.206 4.206 4.065 0.141 RESID 16 (E): C 178.468 178.468 178.092 0.376 RESID 16 (E): CA 58.858 58.858 58.449 0.409 RESID 16 (E): CB 29.824 29.824 29.130 0.694 RESID 16 (E): H 8.244 8.244 8.617 -0.373 RESID 17 (S): N 113.737 113.737 114.545 -0.808 RESID 17 (S): HA 4.559 4.559 4.379 0.180 RESID 17 (S): C 174.220 174.220 175.426 -1.206 RESID 17 (S): CA 59.836 59.836 59.762 0.074 RESID 17 (S): CB 64.116 64.116 63.444 0.671 RESID 17 (S): H 7.801 7.801 7.686 0.115 RESID 18 (A): N 123.111 123.111 122.576 0.535 RESID 18 (A): HA 4.358 4.358 4.363 -0.005 RESID 18 (A): C 178.204 178.204 178.337 -0.133 RESID 18 (A): CA 52.997 52.997 53.227 -0.230 RESID 18 (A): CB 19.943 19.943 19.819 0.124 RESID 18 (A): H 7.840 7.840 7.570 0.270 RESID 19 (G): N 107.422 107.422 108.721 -1.299 RESID 19 (G): C 174.345 174.345 174.457 -0.112 RESID 19 (G): CA 45.614 45.614 45.822 -0.208 RESID 19 (G): H 8.241 8.241 8.547 -0.306 RESID 20 (E): N 120.167 120.167 124.283 -4.116 RESID 20 (E): HA 4.476 4.476 4.551 -0.075 RESID 20 (E): C 176.751 176.751 175.752 0.999 RESID 20 (E): CA 56.694 56.694 55.999 0.695 RESID 20 (E): CB 29.981 29.981 29.810 0.171 RESID 20 (E): H 8.465 8.465 8.244 0.221 RESID 21 (T): N 113.985 113.985 119.635 -5.650 RESID 21 (T): HA 4.506 4.506 4.424 0.082 RESID 21 (T): C 174.502 174.502 172.988 1.514 RESID 21 (T): CA 61.751 61.751 61.701 0.050 RESID 21 (T): CB 70.068 70.068 69.683 0.385 RESID 21 (T): H 8.249 8.249 8.430 -0.181 RESID 22 (D): N 122.104 122.104 120.105 1.999 RESID 22 (D): HA 4.724 4.724 4.859 -0.135 RESID 22 (D): C 176.791 176.791 175.552 1.239 RESID 22 (D): CA 54.670 54.670 54.668 0.002 RESID 22 (D): CB 40.849 40.849 40.666 0.183 RESID 22 (D): H 8.485 8.485 8.442 0.043 RESID 23 (G): N 109.344 109.344 112.554 -3.210 RESID 23 (G): C 174.744 174.744 174.191 0.553 RESID 23 (G): CA 45.807 45.807 45.673 0.134 RESID 23 (G): H 8.489 8.489 8.545 -0.056 RESID 24 (T): N 115.594 115.594 111.974 3.620 RESID 24 (T): HA 4.332 4.332 4.565 -0.233 RESID 24 (T): C 174.200 174.200 174.037 0.163 RESID 24 (T): CA 62.961 62.961 61.199 1.762 RESID 24 (T): CB 69.827 69.827 69.309 0.518 RESID 24 (T): H 8.106 8.106 7.869 0.237 RESID 25 (D): N 123.567 123.567 124.002 -0.435 RESID 25 (D): HA 4.713 4.713 4.725 -0.012 RESID 25 (D): C 176.115 176.115 175.888 0.227 RESID 25 (D): CA 54.341 54.341 54.242 0.099 RESID 25 (D): CB 40.939 40.939 39.514 1.425 RESID 25 (D): H 8.590 8.590 8.473 0.117 RESID 26 (L): N 123.589 123.589 122.845 0.744 RESID 26 (L): HA 4.361 4.361 4.399 -0.038 RESID 26 (L): C 176.463 176.463 177.239 -0.776 RESID 26 (L): CA 54.279 54.279 54.724 -0.445 RESID 26 (L): CB 41.150 41.150 41.286 -0.136 RESID 26 (L): H 8.448 8.448 7.989 0.459 RESID 27 (S): N 115.188 115.188 113.942 1.246 RESID 27 (S): HA 4.320 4.320 4.209 0.111 RESID 27 (S): C 175.108 175.108 176.206 -1.098 RESID 27 (S): CA 59.694 59.694 60.410 -0.716 RESID 27 (S): CB 64.214 64.214 62.902 1.312 RESID 27 (S): H 8.248 8.248 8.267 -0.019 RESID 28 (G): N 111.343 111.343 110.264 1.079 RESID 28 (G): C 174.255 174.255 172.967 1.288 RESID 28 (G): CA 45.416 45.416 45.049 0.367 RESID 28 (G): H 8.568 8.568 7.860 0.708 RESID 29 (D): N 122.959 122.959 119.264 3.695 RESID 29 (D): HA 4.845 4.845 4.840 0.005 RESID 29 (D): C 176.437 176.437 175.720 0.717 RESID 29 (D): CA 54.266 54.266 53.170 1.096 RESID 29 (D): CB 39.632 39.632 43.410 -3.778 RESID 29 (D): H 8.663 8.663 8.326 0.337 RESID 30 (F): N 121.956 121.956 117.877 4.079 RESID 30 (F): HA 4.723 4.723 4.797 -0.074 RESID 30 (F): C 175.418 175.418 174.825 0.593 RESID 30 (F): CA 57.743 57.743 57.211 0.532 RESID 30 (F): CB 40.403 40.403 39.539 0.864 RESID 30 (F): H 8.048 8.048 8.101 -0.053 RESID 31 (L): N 118.664 118.664 121.795 -3.131 RESID 31 (L): HA 3.323 3.323 3.833 -0.510 RESID 31 (L): C 176.455 176.455 176.934 -0.479 RESID 31 (L): CA 57.861 57.861 56.484 1.377 RESID 31 (L): CB 42.167 42.167 42.164 0.003 RESID 31 (L): H 7.525 7.525 8.096 -0.571 RESID 32 (D): N 111.809 111.809 117.442 -5.633 RESID 32 (D): HA 5.049 5.049 4.584 0.465 RESID 32 (D): C 175.876 175.876 175.140 0.736 RESID 32 (D): CA 53.700 53.700 53.595 0.105 RESID 32 (D): CB 41.780 41.780 41.014 0.766 RESID 32 (D): H 8.025 8.025 7.810 0.215 RESID 33 (L): N 122.121 122.121 115.931 6.190 RESID 33 (L): HA 4.333 4.333 4.705 -0.372 RESID 33 (L): C 174.910 174.910 175.780 -0.870 RESID 33 (L): CA 54.333 54.333 52.669 1.664 RESID 33 (L): CB 42.451 42.451 44.087 -1.636 RESID 33 (L): H 7.213 7.213 6.962 0.251 RESID 34 (R): N 116.262 116.262 119.337 -3.075 RESID 34 (R): HA 4.731 4.731 4.261 0.470 RESID 34 (R): C 180.010 180.010 177.407 2.603 RESID 34 (R): CA 55.394 55.394 55.864 -0.470 RESID 34 (R): CB 30.203 30.203 31.153 -0.950 RESID 34 (R): H 8.434 8.434 8.133 0.301 RESID 35 (F): N 122.494 122.494 121.146 1.348 RESID 35 (F): HA 4.368 4.368 4.224 0.144 RESID 35 (F): C 178.684 178.684 177.736 0.948 RESID 35 (F): CA 62.854 62.854 62.422 0.432 RESID 35 (F): CB 38.035 38.035 38.599 -0.564 RESID 35 (F): H 8.372 8.372 8.213 0.159 RESID 36 (E): N 116.928 116.928 117.425 -0.497 RESID 36 (E): HA 4.359 4.359 4.089 0.270 RESID 36 (E): C 178.439 178.439 177.324 1.115 RESID 36 (E): CA 59.213 59.213 58.850 0.363 RESID 36 (E): CB 29.371 29.371 29.082 0.289 RESID 36 (E): H 9.628 9.628 8.789 0.839 RESID 37 (D): N 118.437 118.437 118.133 0.304 RESID 37 (D): HA 4.803 4.803 4.545 0.258 RESID 37 (D): C 177.830 177.830 177.275 0.555 RESID 37 (D): CA 56.451 56.451 56.538 -0.087 RESID 37 (D): CB 41.326 41.326 41.360 -0.034 RESID 37 (D): H 7.590 7.590 7.564 0.026 RESID 38 (I): N 113.604 113.604 114.764 -1.160 RESID 38 (I): HA 4.576 4.576 4.596 -0.020 RESID 38 (I): C 176.099 176.099 176.234 -0.135 RESID 38 (I): CA 62.157 62.157 60.449 1.708 RESID 38 (I): CB 38.774 38.774 37.685 1.089 RESID 38 (I): H 7.705 7.705 7.373 0.332 RESID 39 (G): N 106.766 106.766 108.083 -1.317 RESID 39 (G): C 176.099 176.099 174.592 1.507 RESID 39 (G): CA 46.338 46.338 45.635 0.703 RESID 39 (G): H 7.736 7.736 7.789 -0.053 RESID 40 (Y): N 121.301 121.301 122.102 -0.801 RESID 40 (Y): HA 4.587 4.587 4.543 0.044 RESID 40 (Y): C 174.516 174.516 175.205 -0.689 RESID 40 (Y): CA 58.402 58.402 57.182 1.220 RESID 40 (Y): CB 40.246 40.246 38.114 2.132 RESID 40 (Y): H 7.985 7.985 8.162 -0.177 RESID 41 (D): N 123.242 123.242 123.608 -0.366 RESID 41 (D): HA 4.748 4.748 4.482 0.266 RESID 41 (D): C 175.766 175.766 176.630 -0.864 RESID 41 (D): CA 52.574 52.574 56.046 -3.472 RESID 41 (D): CB 41.752 41.752 40.767 0.985 RESID 41 (D): H 8.032 8.032 8.306 -0.274 RESID 42 (S): N 114.147 114.147 112.182 1.965 RESID 42 (S): HA 4.203 4.203 4.480 -0.277 RESID 42 (S): C 175.951 175.951 175.413 0.538 RESID 42 (S): CA 60.495 60.495 59.055 1.440 RESID 42 (S): CB 65.773 65.773 63.200 2.574 RESID 43 (L): N 124.030 124.030 125.266 -1.236 RESID 43 (L): HA 4.253 4.253 4.082 0.171 RESID 43 (L): C 178.993 178.993 177.516 1.477 RESID 43 (L): CA 58.450 58.450 57.794 0.656 RESID 43 (L): CB 41.124 41.124 41.997 -0.873 RESID 43 (L): H 7.823 7.823 8.066 -0.243 RESID 44 (A): N 123.003 123.003 120.943 2.060 RESID 44 (A): HA 4.292 4.292 4.057 0.235 RESID 44 (A): C 181.850 181.850 179.334 2.516 RESID 44 (A): CA 55.114 55.114 54.750 0.364 RESID 44 (A): CB 18.739 18.739 18.225 0.514 RESID 44 (A): H 8.122 8.122 8.700 -0.578 RESID 45 (L): N 120.894 120.894 119.863 1.031 RESID 45 (L): HA 3.889 3.889 4.268 -0.379 RESID 45 (L): C 178.320 178.320 178.438 -0.118 RESID 45 (L): CA 58.231 58.231 57.324 0.907 RESID 45 (L): CB 41.328 41.328 42.224 -0.896 RESID 45 (L): H 8.399 8.399 7.837 0.562 RESID 46 (M): N 119.837 119.837 118.375 1.462 RESID 46 (M): HA 4.195 4.195 4.002 0.193 RESID 46 (M): C 179.596 179.596 178.332 1.264 RESID 46 (M): CA 58.925 58.925 59.493 -0.568 RESID 46 (M): CB 32.262 32.262 32.285 -0.023 RESID 46 (M): H 8.240 8.240 8.505 -0.265 RESID 47 (E): N 120.516 120.516 119.178 1.338 RESID 47 (E): HA 4.196 4.196 4.057 0.139 RESID 47 (E): C 179.213 179.213 179.042 0.171 RESID 47 (E): CA 59.435 59.435 59.779 -0.344 RESID 47 (E): CB 29.094 29.094 28.970 0.124 RESID 47 (E): H 8.460 8.460 7.904 0.556 RESID 48 (T): N 118.558 118.558 116.101 2.457 RESID 48 (T): HA 3.939 3.939 4.110 -0.171 RESID 48 (T): C 176.261 176.261 176.199 0.062 RESID 48 (T): CA 67.890 67.890 66.191 1.699 RESID 48 (T): CB 68.201 68.201 68.902 -0.701 RESID 48 (T): H 8.292 8.292 7.439 0.853 RESID 49 (A): N 123.758 123.758 123.677 0.081 RESID 49 (A): HA 3.923 3.923 4.024 -0.101 RESID 49 (A): C 178.716 178.716 179.301 -0.585 RESID 49 (A): CA 56.172 56.172 55.149 1.023 RESID 49 (A): CB 17.592 17.592 18.130 -0.538 RESID 49 (A): H 8.701 8.701 7.903 0.798 RESID 50 (A): N 119.554 119.554 120.094 -0.540 RESID 50 (A): HA 4.260 4.260 4.454 -0.194 RESID 50 (A): C 181.260 181.260 179.322 1.938 RESID 50 (A): CA 55.470 55.470 54.327 1.143 RESID 50 (A): CB 18.200 18.200 18.483 -0.283 RESID 50 (A): H 8.186 8.186 8.491 -0.305 RESID 51 (R): N 119.700 119.700 119.794 -0.094 RESID 51 (R): HA 4.238 4.238 4.106 0.132 RESID 51 (R): C 179.596 179.596 178.631 0.965 RESID 51 (R): CA 59.234 59.234 58.764 0.470 RESID 51 (R): CB 30.561 30.561 29.867 0.694 RESID 51 (R): H 8.148 8.148 7.564 0.584 RESID 52 (L): N 120.257 120.257 119.832 0.425 RESID 52 (L): HA 4.313 4.313 4.102 0.211 RESID 52 (L): C 179.220 179.220 178.962 0.258 RESID 52 (L): CA 58.230 58.230 58.046 0.184 RESID 52 (L): CB 42.589 42.589 41.766 0.823 RESID 52 (L): H 8.461 8.461 7.992 0.469 RESID 53 (E): N 119.122 119.122 119.942 -0.820 RESID 53 (E): HA 4.114 4.114 3.999 0.115 RESID 53 (E): C 179.290 179.290 179.643 -0.353 RESID 53 (E): CA 60.110 60.110 59.867 0.243 RESID 53 (E): CB 29.130 29.130 29.316 -0.186 RESID 53 (E): H 8.879 8.879 8.479 0.400 RESID 54 (S): N 112.922 112.922 114.860 -1.938 RESID 54 (S): HA 4.382 4.382 4.251 0.131 RESID 54 (S): C 176.971 176.971 175.498 1.473 RESID 54 (S): CA 61.234 61.234 61.628 -0.394 RESID 54 (S): CB 63.087 63.087 63.066 0.021 RESID 54 (S): H 8.072 8.072 8.143 -0.071 RESID 55 (R): N 120.579 120.579 119.985 0.594 RESID 55 (R): HA 4.093 4.093 4.041 0.052 RESID 55 (R): C 177.858 177.858 177.775 0.083 RESID 55 (R): CA 58.856 58.856 58.286 0.570 RESID 55 (R): CB 30.834 30.834 30.529 0.305 RESID 55 (R): H 8.170 8.170 7.439 0.731 RESID 56 (Y): N 113.335 113.335 115.465 -2.130 RESID 56 (Y): HA 4.696 4.696 4.612 0.084 RESID 56 (Y): C 175.981 175.981 175.983 -0.002 RESID 56 (Y): CA 58.944 58.944 58.171 0.773 RESID 56 (Y): CB 39.341 39.341 39.529 -0.188 RESID 56 (Y): H 8.063 8.063 8.074 -0.011 RESID 57 (G): N 109.507 109.507 109.318 0.189 RESID 57 (G): C 174.616 174.616 174.250 0.366 RESID 57 (G): CA 47.315 47.315 45.318 1.997 RESID 57 (G): H 7.946 7.946 7.957 -0.011 RESID 58 (V): N 112.695 112.695 116.467 -3.772 RESID 58 (V): HA 4.648 4.648 4.614 0.034 RESID 58 (V): C 174.098 174.098 173.702 0.396 RESID 58 (V): CA 59.427 59.427 59.300 0.127 RESID 58 (V): CB 34.672 34.672 34.360 0.312 RESID 58 (V): H 7.500 7.500 7.571 -0.071 RESID 59 (S): N 117.143 117.143 115.247 1.896 RESID 59 (S): HA 4.812 4.812 5.062 -0.250 RESID 59 (S): C 173.610 173.610 173.432 0.178 RESID 59 (S): CA 56.928 56.928 57.421 -0.493 RESID 59 (S): CB 64.255 64.255 64.660 -0.405 RESID 59 (S): H 8.480 8.480 8.173 0.307 RESID 60 (I): N 125.672 125.672 126.852 -1.180 RESID 60 (I): HA 4.594 4.594 4.368 0.226 RESID 60 (I): CA 57.845 57.845 58.887 -1.042 RESID 60 (I): CB 39.892 39.892 38.590 1.302 RESID 60 (I): H 8.243 8.243 9.161 -0.918 RESID 61 (P): HA 4.542 4.542 4.580 -0.038 RESID 61 (P): C 177.212 177.212 177.556 -0.344 RESID 61 (P): CA 63.301 63.301 62.358 0.943 RESID 61 (P): CB 32.700 32.700 32.195 0.505 RESID 62 (D): N 122.080 122.080 123.594 -1.514 RESID 62 (D): HA 4.447 4.447 4.122 0.325 RESID 62 (D): C 177.266 177.266 177.421 -0.155 RESID 62 (D): CA 56.794 56.794 57.510 -0.716 RESID 62 (D): CB 40.598 40.598 40.242 0.356 RESID 62 (D): H 8.739 8.739 8.732 0.007 RESID 63 (D): N 116.637 116.637 119.866 -3.229 RESID 63 (D): HA 4.536 4.536 4.416 0.120 RESID 63 (D): C 177.138 177.138 178.469 -1.331 RESID 63 (D): CA 54.719 54.719 56.517 -1.798 RESID 63 (D): CB 39.679 39.679 40.672 -0.993 RESID 63 (D): H 8.542 8.542 8.680 -0.138 RESID 64 (V): N 118.521 118.521 118.737 -0.216 RESID 64 (V): HA 3.885 3.885 3.952 -0.067 RESID 64 (V): C 177.138 177.138 177.072 0.066 RESID 64 (V): CA 64.438 64.438 63.684 0.754 RESID 64 (V): CB 32.334 32.334 31.966 0.368 RESID 64 (V): H 7.442 7.442 7.644 -0.202 RESID 65 (A): N 122.937 122.937 123.347 -0.410 RESID 65 (A): HA 4.019 4.019 4.258 -0.239 RESID 65 (A): C 178.120 178.120 178.825 -0.705 RESID 65 (A): CA 54.601 54.601 54.574 0.027 RESID 65 (A): CB 18.562 18.562 18.609 -0.047 RESID 65 (A): H 8.178 8.178 7.446 0.732 RESID 66 (G): N 102.206 102.206 104.458 -2.252 RESID 66 (G): C 174.236 174.236 174.308 -0.072 RESID 66 (G): CA 45.774 45.774 44.997 0.777 RESID 66 (G): H 8.044 8.044 7.792 0.252 RESID 67 (R): N 117.369 117.369 118.731 -1.362 RESID 67 (R): HA 4.598 4.598 4.625 -0.027 RESID 67 (R): C 176.280 176.280 176.528 -0.248 RESID 67 (R): CA 55.833 55.833 54.873 0.960 RESID 67 (R): CB 31.786 31.786 30.918 0.868 RESID 67 (R): H 7.648 7.648 7.567 0.081 RESID 68 (V): N 116.597 116.597 116.284 0.313 RESID 68 (V): HA 4.430 4.430 4.373 0.057 RESID 68 (V): C 175.025 175.025 174.644 0.381 RESID 68 (V): CA 61.764 61.764 60.556 1.208 RESID 68 (V): CB 33.350 33.350 33.989 -0.638 RESID 68 (V): H 7.545 7.545 7.313 0.232 RESID 69 (D): N 120.888 120.888 118.454 2.434 RESID 69 (D): HA 5.290 5.290 5.004 0.286 RESID 69 (D): C 176.162 176.162 175.389 0.773 RESID 69 (D): CA 55.378 55.378 55.244 0.134 RESID 69 (D): CB 43.861 43.861 43.865 -0.004 RESID 69 (D): H 9.059 9.059 8.611 0.448 RESID 70 (T): N 108.220 108.220 110.976 -2.756 RESID 70 (T): HA 4.946 4.946 4.823 0.123 RESID 70 (T): CA 57.688 57.688 58.181 -0.493 RESID 70 (T): CB 71.200 71.200 70.534 0.666 RESID 70 (T): H 7.454 7.454 8.482 -1.028 RESID 71 (P): HA 4.223 4.223 4.296 -0.073 RESID 71 (P): C 177.322 177.322 177.981 -0.659 RESID 71 (P): CA 65.754 65.754 65.617 0.137 RESID 71 (P): CB 32.774 32.774 31.562 1.212 RESID 72 (R): N 117.563 117.563 118.154 -0.591 RESID 72 (R): HA 3.609 3.609 3.814 -0.205 RESID 72 (R): C 177.718 177.718 178.117 -0.399 RESID 72 (R): CA 60.156 60.156 59.690 0.466 RESID 72 (R): CB 30.532 30.532 30.027 0.505 RESID 72 (R): H 9.024 9.024 7.627 1.397 RESID 73 (E): N 116.378 116.378 118.385 -2.007 RESID 73 (E): HA 4.237 4.237 4.148 0.089 RESID 73 (E): C 179.996 179.996 179.056 0.940 RESID 73 (E): CA 58.893 58.893 58.571 0.322 RESID 73 (E): CB 29.721 29.721 29.554 0.167 RESID 73 (E): H 7.831 7.831 7.638 0.193 RESID 74 (L): N 120.607 120.607 121.977 -1.370 RESID 74 (L): HA 4.272 4.272 4.059 0.213 RESID 74 (L): C 177.033 177.033 177.957 -0.924 RESID 74 (L): CA 58.208 58.208 57.608 0.600 RESID 74 (L): CB 42.252 42.252 42.200 0.052 RESID 74 (L): H 7.764 7.764 7.454 0.310 RESID 75 (L): N 120.986 120.986 120.201 0.785 RESID 75 (L): HA 3.882 3.882 3.898 -0.016 RESID 75 (L): C 178.091 178.091 178.094 -0.003 RESID 75 (L): CA 58.433 58.433 58.550 -0.117 RESID 75 (L): CB 42.313 42.313 41.661 0.652 RESID 75 (L): H 8.725 8.725 8.354 0.371 RESID 76 (D): N 117.485 117.485 117.975 -0.490 RESID 76 (D): HA 4.473 4.473 4.509 -0.036 RESID 76 (D): C 179.996 179.996 178.301 1.695 RESID 76 (D): CA 57.337 57.337 57.102 0.235 RESID 76 (D): CB 39.834 39.834 40.811 -0.977 RESID 76 (D): H 8.664 8.664 7.720 0.944 RESID 77 (L): N 122.846 122.846 121.223 1.623 RESID 77 (L): HA 4.275 4.275 4.046 0.229 RESID 77 (L): C 179.837 179.837 178.349 1.488 RESID 77 (L): CA 58.235 58.235 58.076 0.159 RESID 77 (L): CB 42.736 42.736 41.973 0.763 RESID 77 (L): H 7.977 7.977 7.426 0.551 RESID 78 (I): N 119.793 119.793 118.603 1.190 RESID 78 (I): HA 3.740 3.740 3.544 0.196 RESID 78 (I): C 177.681 177.681 177.748 -0.067 RESID 78 (I): CA 64.715 64.715 65.444 -0.729 RESID 78 (I): CB 37.440 37.440 37.428 0.012 RESID 78 (I): H 8.303 8.303 7.724 0.579 RESID 79 (N): N 107.820 107.820 118.578 -10.758 RESID 79 (N): HA 4.900 4.900 4.322 0.578 RESID 79 (N): C 179.380 179.380 177.874 1.506 RESID 79 (N): CA 55.417 55.417 56.254 -0.837 RESID 79 (N): CB 37.201 37.201 38.240 -1.039 RESID 79 (N): H 8.873 8.873 8.315 0.558 RESID 80 (G): N 109.976 109.976 106.205 3.771 RESID 80 (G): C 175.704 175.704 175.620 0.084 RESID 80 (G): CA 47.052 47.052 46.206 0.846 RESID 80 (G): H 8.383 8.383 8.322 0.061 RESID 81 (A): N 124.020 124.020 125.428 -1.408 RESID 81 (A): HA 4.452 4.452 4.149 0.303 RESID 81 (A): C 180.467 180.467 179.994 0.473 RESID 81 (A): CA 54.255 54.255 54.348 -0.093 RESID 81 (A): CB 18.615 18.615 18.169 0.446 RESID 81 (A): H 7.620 7.620 7.550 0.070 RESID 82 (L): N 119.821 119.821 119.359 0.462 RESID 82 (L): HA 4.223 4.223 3.897 0.326 RESID 82 (L): C 178.768 178.768 179.027 -0.259 RESID 82 (L): CA 56.948 56.948 57.790 -0.842 RESID 82 (L): CB 42.595 42.595 41.644 0.951 RESID 82 (L): H 8.273 8.273 7.902 0.371 RESID 83 (A): N 121.346 121.346 117.000 4.346 RESID 83 (A): HA 4.283 4.283 4.267 0.016 RESID 83 (A): C 178.632 178.632 178.280 0.352 RESID 83 (A): CA 53.920 53.920 53.103 0.817 RESID 83 (A): CB 18.994 18.994 18.632 0.362 RESID 83 (A): H 7.964 7.964 7.472 0.492 RESID 84 (E): N 117.086 117.086 117.404 -0.318 RESID 84 (E): HA 4.382 4.382 4.378 0.004 RESID 84 (E): C 176.261 176.261 176.437 -0.176 RESID 84 (E): CA 56.611 56.611 57.222 -0.611 RESID 84 (E): CB 29.936 29.936 29.979 -0.043 RESID 84 (E): H 7.761 7.761 7.781 -0.020 RESID 85 (A): N 124.161 124.161 121.466 2.695 RESID 85 (A): HA 4.489 4.489 4.674 -0.185 RESID 85 (A): C 176.530 176.530 176.298 0.232 RESID 85 (A): CA 52.626 52.626 52.218 0.408 RESID 85 (A): CB 19.492 19.492 20.474 -0.982 RESID 85 (A): H 7.840 7.840 7.528 0.312 N HA C CA CB H RESID 3 (T): -2.807 -0.106 -0.673 0.841 0.637 0.128 RESID 4 (L): -2.689 0.188 0.849 -0.247 0.430 -0.208 RESID 5 (L): 5.712 -0.091 1.335 1.528 0.097 1.520 RESID 6 (T): 4.250 0.184 0.321 0.277 2.172 -0.305 RESID 7 (T): 2.161 -0.363 0.634 1.217 0.145 0.338 RESID 8 (D): -1.182 0.013 0.859 0.161 0.663 0.456 RESID 9 (D): -1.032 0.110 1.269 -0.243 0.688 0.346 RESID 10 (L): 0.170 0.040 -0.758 0.253 -0.111 0.384 RESID 11 (R): 0.554 0.194 -0.583 1.019 0.803 0.561 RESID 12 (R): -3.565 0.037 -0.084 0.437 0.329 -0.140 RESID 13 (A): -2.101 0.218 -0.047 0.056 0.335 -0.412 RESID 14 (L): -0.346 0.140 1.224 0.158 -0.428 0.594 RESID 15 (V): -0.091 0.330 0.554 -1.251 0.370 0.633 RESID 16 (E): 2.772 0.141 0.376 0.409 0.694 -0.373 RESID 17 (S): -0.808 0.180 -1.206 0.074 0.671 0.115 RESID 18 (A): 0.535 -0.005 -0.133 -0.230 0.124 0.270 RESID 19 (G): -1.299 ----- -0.112 -0.208 ----- -0.306 RESID 20 (E): -4.116 -0.075 0.999 0.695 0.171 0.221 RESID 21 (T): -5.650 0.082 1.514 0.050 0.385 -0.181 RESID 22 (D): 1.999 -0.135 1.239 0.002 0.183 0.043 RESID 23 (G): -3.210 ----- 0.553 0.134 ----- -0.056 RESID 24 (T): 3.620 -0.233 0.163 1.762 0.518 0.237 RESID 25 (D): -0.435 -0.012 0.227 0.099 1.425 0.117 RESID 26 (L): 0.744 -0.038 -0.776 -0.445 -0.136 0.459 RESID 27 (S): 1.246 0.111 -1.098 -0.716 1.312 -0.019 RESID 28 (G): 1.079 ----- 1.288 0.367 ----- 0.708 RESID 29 (D): 3.695 0.005 0.717 1.096 -3.778 0.337 RESID 30 (F): 4.079 -0.074 0.593 0.532 0.864 -0.053 RESID 31 (L): -3.131 -0.510 -0.479 1.377 0.003 -0.571 RESID 32 (D): -5.633 0.465 0.736 0.105 0.766 0.215 RESID 33 (L): 6.190 -0.372 -0.870 1.664 -1.636 0.251 RESID 34 (R): -3.075 0.470 2.603 -0.470 -0.950 0.301 RESID 35 (F): 1.348 0.144 0.948 0.432 -0.564 0.159 RESID 36 (E): -0.497 0.270 1.115 0.363 0.289 0.839 RESID 37 (D): 0.304 0.258 0.555 -0.087 -0.034 0.026 RESID 38 (I): -1.160 -0.020 -0.135 1.708 1.089 0.332 RESID 39 (G): -1.317 ----- 1.507 0.703 ----- -0.053 RESID 40 (Y): -0.801 0.044 -0.689 1.220 2.132 -0.177 RESID 41 (D): -0.366 0.266 -0.864 -3.472 0.985 -0.274 RESID 42 (S): 1.965 -0.277 0.538 1.440 2.574 ----- RESID 43 (L): -1.236 0.171 1.477 0.656 -0.873 -0.243 RESID 44 (A): 2.060 0.235 2.516 0.364 0.514 -0.578 RESID 45 (L): 1.031 -0.379 -0.118 0.907 -0.896 0.562 RESID 46 (M): 1.462 0.193 1.264 -0.568 -0.023 -0.265 RESID 47 (E): 1.338 0.139 0.171 -0.344 0.124 0.556 RESID 48 (T): 2.457 -0.171 0.062 1.699 -0.701 0.853 RESID 49 (A): 0.081 -0.101 -0.585 1.023 -0.538 0.798 RESID 50 (A): -0.540 -0.194 1.938 1.143 -0.283 -0.305 RESID 51 (R): -0.094 0.132 0.965 0.470 0.694 0.584 RESID 52 (L): 0.425 0.211 0.258 0.184 0.823 0.469 RESID 53 (E): -0.820 0.115 -0.353 0.243 -0.186 0.400 RESID 54 (S): -1.938 0.131 1.473 -0.394 0.021 -0.071 RESID 55 (R): 0.594 0.052 0.083 0.570 0.305 0.731 RESID 56 (Y): -2.130 0.084 -0.002 0.773 -0.188 -0.011 RESID 57 (G): 0.189 ----- 0.366 1.997 ----- -0.011 RESID 58 (V): -3.772 0.034 0.396 0.127 0.312 -0.071 RESID 59 (S): 1.896 -0.250 0.178 -0.493 -0.405 0.307 RESID 60 (I): -1.180 0.226 ----- -1.042 1.302 -0.918 RESID 61 (P): ----- -0.038 -0.344 0.943 0.505 ----- RESID 62 (D): -1.514 0.325 -0.155 -0.716 0.356 0.007 RESID 63 (D): -3.229 0.120 -1.331 -1.798 -0.993 -0.138 RESID 64 (V): -0.216 -0.067 0.066 0.754 0.368 -0.202 RESID 65 (A): -0.410 -0.239 -0.705 0.027 -0.047 0.732 RESID 66 (G): -2.252 ----- -0.072 0.777 ----- 0.252 RESID 67 (R): -1.362 -0.027 -0.248 0.960 0.868 0.081 RESID 68 (V): 0.313 0.057 0.381 1.208 -0.638 0.232 RESID 69 (D): 2.434 0.286 0.773 0.134 -0.004 0.448 RESID 70 (T): -2.756 0.123 ----- -0.493 0.666 -1.028 RESID 71 (P): ----- -0.073 -0.659 0.137 1.212 ----- RESID 72 (R): -0.591 -0.205 -0.399 0.466 0.505 1.397 RESID 73 (E): -2.007 0.089 0.940 0.322 0.167 0.193 RESID 74 (L): -1.370 0.213 -0.924 0.600 0.052 0.310 RESID 75 (L): 0.785 -0.016 -0.003 -0.117 0.652 0.371 RESID 76 (D): -0.490 -0.036 1.695 0.235 -0.977 0.944 RESID 77 (L): 1.623 0.229 1.488 0.159 0.763 0.551 RESID 78 (I): 1.190 0.196 -0.067 -0.729 0.012 0.579 RESID 79 (N): -10.758 0.578 1.506 -0.837 -1.039 0.558 RESID 80 (G): 3.771 ----- 0.084 0.846 ----- 0.061 RESID 81 (A): -1.408 0.303 0.473 -0.093 0.446 0.070 RESID 82 (L): 0.462 0.326 -0.259 -0.842 0.951 0.371 RESID 83 (A): 4.346 0.016 0.352 0.817 0.362 0.492 RESID 84 (E): -0.318 0.004 -0.176 -0.611 -0.043 -0.020 RESID 85 (A): 2.695 -0.185 0.232 0.408 -0.982 0.312 DATA CS_STAT_INFO N RMS: 2.627 ppm Count: 81 Average Difference: 0.174 +/- 2.637 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 91 Average Difference: -0.083 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.957 ppm Count: 82 Average Difference: -0.291 +/- 0.918 ppm DATA CS_STAT_INFO CA RMS: 0.880 ppm Count: 84 Average Difference: -0.272 +/- 0.842 ppm DATA CS_STAT_INFO CB RMS: 0.901 ppm Count: 77 Average Difference: -0.224 +/- 0.878 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 80 Average Difference: -0.198 +/- 0.439 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.280 4.280 4.702 -0.422 RESID 2 (A): C 173.689 173.689 176.763 -3.074 RESID 2 (A): CA 52.026 52.026 51.614 0.412 RESID 2 (A): CB 20.087 20.087 19.730 0.357 RESID 3 (T): N 117.470 117.470 121.619 -4.149 RESID 3 (T): HA 4.386 4.386 4.315 0.071 RESID 3 (T): C 172.917 172.917 173.470 -0.553 RESID 3 (T): CA 62.723 62.723 62.054 0.669 RESID 3 (T): CB 69.857 69.857 68.661 1.196 RESID 3 (T): H 8.666 8.666 8.580 0.086 RESID 4 (L): N 124.455 124.455 126.753 -2.298 RESID 4 (L): HA 4.360 4.360 4.088 0.272 RESID 4 (L): C 177.201 177.201 176.913 0.288 RESID 4 (L): CA 54.852 54.852 53.908 0.944 RESID 4 (L): CB 42.706 42.706 42.335 0.371 RESID 4 (L): H 8.154 8.154 8.010 0.144 RESID 5 (L): N 124.433 124.433 122.868 1.565 RESID 5 (L): HA 4.544 4.544 4.456 0.088 RESID 5 (L): C 177.915 177.915 176.652 1.263 RESID 5 (L): CA 55.376 55.376 54.825 0.551 RESID 5 (L): CB 42.862 42.862 42.361 0.501 RESID 5 (L): H 9.421 9.421 8.109 1.312 RESID 6 (T): N 114.654 114.654 112.461 2.193 RESID 6 (T): HA 4.795 4.795 4.670 0.125 RESID 6 (T): C 175.951 175.951 175.525 0.426 RESID 6 (T): CA 60.542 60.542 60.190 0.353 RESID 6 (T): CB 72.503 72.503 71.045 1.458 RESID 6 (T): H 9.044 9.044 9.057 -0.013 RESID 7 (T): N 115.400 115.400 114.175 1.225 RESID 7 (T): HA 3.865 3.865 4.121 -0.256 RESID 7 (T): C 176.562 176.562 175.960 0.602 RESID 7 (T): CA 67.278 67.278 66.116 1.162 RESID 7 (T): CB 68.436 68.436 68.473 -0.037 RESID 7 (T): H 8.840 8.840 8.483 0.357 RESID 8 (D): N 119.982 119.982 121.208 -1.226 RESID 8 (D): HA 4.618 4.618 4.481 0.137 RESID 8 (D): C 178.508 178.508 177.750 0.758 RESID 8 (D): CA 57.797 57.797 58.109 -0.312 RESID 8 (D): CB 41.334 41.334 40.633 0.701 RESID 8 (D): H 8.239 8.239 7.764 0.475 RESID 9 (D): N 120.252 120.252 120.797 -0.545 RESID 9 (D): HA 4.543 4.543 4.526 0.017 RESID 9 (D): C 179.377 179.377 178.723 0.654 RESID 9 (D): CA 57.690 57.690 57.083 0.607 RESID 9 (D): CB 41.697 41.697 40.873 0.824 RESID 9 (D): H 7.891 7.891 7.771 0.120 RESID 10 (L): N 121.161 121.161 121.443 -0.282 RESID 10 (L): HA 4.205 4.205 4.207 -0.002 RESID 10 (L): C 177.462 177.462 178.134 -0.672 RESID 10 (L): CA 57.960 57.960 57.812 0.148 RESID 10 (L): CB 42.043 42.043 42.191 -0.148 RESID 10 (L): H 8.047 8.047 7.895 0.152 RESID 11 (R): N 119.706 119.706 118.908 0.798 RESID 11 (R): HA 3.551 3.551 3.368 0.183 RESID 11 (R): C 177.728 177.728 178.620 -0.892 RESID 11 (R): CA 60.583 60.583 59.643 0.940 RESID 11 (R): CB 30.595 30.595 30.052 0.543 RESID 11 (R): H 8.827 8.827 8.469 0.358 RESID 12 (R): N 115.595 115.595 118.634 -3.039 RESID 12 (R): HA 4.028 4.028 4.061 -0.033 RESID 12 (R): C 178.374 178.374 178.343 0.031 RESID 12 (R): CA 59.735 59.735 59.211 0.524 RESID 12 (R): CB 30.436 30.436 30.135 0.301 RESID 12 (R): H 8.017 8.017 7.914 0.103 RESID 13 (A): N 119.879 119.879 123.996 -4.117 RESID 13 (A): HA 4.376 4.376 4.047 0.329 RESID 13 (A): C 180.021 180.021 179.614 0.407 RESID 13 (A): CA 55.034 55.034 55.438 -0.404 RESID 13 (A): CB 18.637 18.637 18.302 0.335 RESID 13 (A): H 7.718 7.718 8.214 -0.496 RESID 14 (L): N 119.118 119.118 118.763 0.355 RESID 14 (L): HA 4.370 4.370 4.215 0.155 RESID 14 (L): C 180.305 180.305 179.609 0.696 RESID 14 (L): CA 57.631 57.631 57.733 -0.102 RESID 14 (L): CB 41.789 41.789 40.671 1.118 RESID 14 (L): H 8.381 8.381 8.026 0.355 RESID 15 (V): N 120.187 120.187 119.930 0.257 RESID 15 (V): HA 3.923 3.923 3.604 0.319 RESID 15 (V): C 178.980 178.980 178.689 0.291 RESID 15 (V): CA 65.976 65.976 66.838 -0.862 RESID 15 (V): CB 32.062 32.062 31.568 0.494 RESID 15 (V): H 8.465 8.465 7.369 1.096 RESID 16 (E): N 119.725 119.725 117.689 2.036 RESID 16 (E): HA 4.206 4.206 4.031 0.175 RESID 16 (E): C 178.468 178.468 178.549 -0.081 RESID 16 (E): CA 58.858 58.858 58.879 -0.021 RESID 16 (E): CB 29.824 29.824 29.066 0.758 RESID 16 (E): H 8.244 8.244 8.600 -0.356 RESID 17 (S): N 113.737 113.737 115.391 -1.654 RESID 17 (S): HA 4.559 4.559 4.280 0.279 RESID 17 (S): C 174.220 174.220 175.743 -1.523 RESID 17 (S): CA 59.836 59.836 60.999 -1.163 RESID 17 (S): CB 64.116 64.116 63.291 0.825 RESID 17 (S): H 7.801 7.801 7.635 0.166 RESID 18 (A): N 123.111 123.111 121.933 1.178 RESID 18 (A): HA 4.358 4.358 4.164 0.194 RESID 18 (A): C 178.204 178.204 177.267 0.937 RESID 18 (A): CA 52.997 52.997 52.699 0.298 RESID 18 (A): CB 19.943 19.943 19.493 0.450 RESID 18 (A): H 7.840 7.840 7.584 0.256 RESID 19 (G): N 107.422 107.422 106.349 1.073 RESID 19 (G): C 174.345 174.345 174.631 -0.286 RESID 19 (G): CA 45.614 45.614 45.252 0.362 RESID 19 (G): H 8.241 8.241 8.202 0.039 RESID 20 (E): N 120.167 120.167 122.101 -1.934 RESID 20 (E): HA 4.476 4.476 4.253 0.223 RESID 20 (E): C 176.751 176.751 177.511 -0.760 RESID 20 (E): CA 56.694 56.694 58.071 -1.377 RESID 20 (E): CB 29.981 29.981 29.829 0.152 RESID 20 (E): H 8.465 8.465 8.709 -0.244 RESID 21 (T): N 113.985 113.985 113.229 0.756 RESID 21 (T): HA 4.506 4.506 4.301 0.205 RESID 21 (T): C 174.502 174.502 174.264 0.238 RESID 21 (T): CA 61.751 61.751 62.135 -0.384 RESID 21 (T): CB 70.068 70.068 67.991 2.077 RESID 21 (T): H 8.249 8.249 7.886 0.363 RESID 22 (D): N 122.104 122.104 120.557 1.547 RESID 22 (D): HA 4.724 4.724 4.296 0.428 RESID 22 (D): C 176.791 176.791 176.065 0.726 RESID 22 (D): CA 54.670 54.670 55.160 -0.490 RESID 22 (D): CB 40.849 40.849 39.577 1.272 RESID 22 (D): H 8.485 8.485 8.453 0.032 RESID 23 (G): N 109.344 109.344 106.265 3.079 RESID 23 (G): C 174.744 174.744 175.221 -0.477 RESID 23 (G): CA 45.807 45.807 44.918 0.889 RESID 23 (G): H 8.489 8.489 8.145 0.344 RESID 24 (T): N 115.594 115.594 113.842 1.752 RESID 24 (T): HA 4.332 4.332 4.235 0.097 RESID 24 (T): C 174.200 174.200 173.915 0.285 RESID 24 (T): CA 62.961 62.961 61.361 1.600 RESID 24 (T): CB 69.827 69.827 69.735 0.092 RESID 24 (T): H 8.106 8.106 7.997 0.109 RESID 25 (D): N 123.567 123.567 120.470 3.097 RESID 25 (D): HA 4.713 4.713 4.783 -0.070 RESID 25 (D): C 176.115 176.115 175.681 0.434 RESID 25 (D): CA 54.341 54.341 53.564 0.777 RESID 25 (D): CB 40.939 40.939 41.841 -0.902 RESID 25 (D): H 8.590 8.590 8.456 0.134 RESID 26 (L): N 123.589 123.589 125.977 -2.388 RESID 26 (L): HA 4.361 4.361 4.560 -0.199 RESID 26 (L): C 176.463 176.463 176.607 -0.144 RESID 26 (L): CA 54.279 54.279 53.669 0.610 RESID 26 (L): CB 41.150 41.150 40.275 0.875 RESID 26 (L): H 8.448 8.448 8.587 -0.139 RESID 27 (S): N 115.188 115.188 116.833 -1.645 RESID 27 (S): HA 4.320 4.320 4.275 0.045 RESID 27 (S): C 175.108 175.108 175.428 -0.320 RESID 27 (S): CA 59.694 59.694 60.793 -1.099 RESID 27 (S): CB 64.214 64.214 63.665 0.549 RESID 27 (S): H 8.248 8.248 7.999 0.249 RESID 28 (G): N 111.343 111.343 108.592 2.751 RESID 28 (G): C 174.255 174.255 172.949 1.306 RESID 28 (G): CA 45.416 45.416 44.503 0.913 RESID 28 (G): H 8.568 8.568 7.782 0.786 RESID 29 (D): N 122.959 122.959 120.648 2.311 RESID 29 (D): HA 4.845 4.845 4.676 0.169 RESID 29 (D): C 176.437 176.437 175.523 0.914 RESID 29 (D): CA 54.266 54.266 53.800 0.466 RESID 29 (D): CB 39.632 39.632 39.853 -0.221 RESID 29 (D): H 8.663 8.663 8.392 0.271 RESID 30 (F): N 121.956 121.956 122.846 -0.890 RESID 30 (F): HA 4.723 4.723 4.707 0.016 RESID 30 (F): C 175.418 175.418 174.713 0.705 RESID 30 (F): CA 57.743 57.743 56.020 1.723 RESID 30 (F): CB 40.403 40.403 38.742 1.661 RESID 30 (F): H 8.048 8.048 8.099 -0.051 RESID 31 (L): N 118.664 118.664 120.751 -2.087 RESID 31 (L): HA 3.323 3.323 3.695 -0.372 RESID 31 (L): C 176.455 176.455 177.981 -1.526 RESID 31 (L): CA 57.861 57.861 56.688 1.173 RESID 31 (L): CB 42.167 42.167 41.818 0.349 RESID 31 (L): H 7.525 7.525 7.200 0.325 RESID 32 (D): N 111.809 111.809 117.247 -5.438 RESID 32 (D): HA 5.049 5.049 4.477 0.572 RESID 32 (D): C 175.876 175.876 175.789 0.087 RESID 32 (D): CA 53.700 53.700 55.054 -1.354 RESID 32 (D): CB 41.780 41.780 40.926 0.854 RESID 32 (D): H 8.025 8.025 8.325 -0.300 RESID 33 (L): N 122.121 122.121 120.716 1.405 RESID 33 (L): HA 4.333 4.333 4.316 0.017 RESID 33 (L): C 174.910 174.910 175.259 -0.349 RESID 33 (L): CA 54.333 54.333 54.520 -0.187 RESID 33 (L): CB 42.451 42.451 42.875 -0.424 RESID 33 (L): H 7.213 7.213 7.518 -0.305 RESID 34 (R): N 116.262 116.262 118.447 -2.185 RESID 34 (R): HA 4.731 4.731 4.262 0.469 RESID 34 (R): C 180.010 180.010 176.450 3.560 RESID 34 (R): CA 55.394 55.394 54.522 0.872 RESID 34 (R): CB 30.203 30.203 31.655 -1.452 RESID 34 (R): H 8.434 8.434 8.150 0.284 RESID 35 (F): N 122.494 122.494 120.778 1.716 RESID 35 (F): HA 4.368 4.368 4.130 0.238 RESID 35 (F): C 178.684 178.684 177.745 0.939 RESID 35 (F): CA 62.854 62.854 62.894 -0.040 RESID 35 (F): CB 38.035 38.035 38.335 -0.300 RESID 35 (F): H 8.372 8.372 8.116 0.256 RESID 36 (E): N 116.928 116.928 119.001 -2.073 RESID 36 (E): HA 4.359 4.359 4.153 0.206 RESID 36 (E): C 178.439 178.439 177.874 0.565 RESID 36 (E): CA 59.213 59.213 58.816 0.398 RESID 36 (E): CB 29.371 29.371 28.380 0.991 RESID 36 (E): H 9.628 9.628 8.685 0.943 RESID 37 (D): N 118.437 118.437 120.511 -2.074 RESID 37 (D): HA 4.803 4.803 4.492 0.311 RESID 37 (D): C 177.830 177.830 177.719 0.111 RESID 37 (D): CA 56.451 56.451 56.408 0.043 RESID 37 (D): CB 41.326 41.326 40.895 0.431 RESID 37 (D): H 7.590 7.590 7.743 -0.153 RESID 38 (I): N 113.604 113.604 112.166 1.438 RESID 38 (I): HA 4.576 4.576 4.530 0.046 RESID 38 (I): C 176.099 176.099 176.057 0.042 RESID 38 (I): CA 62.157 62.157 61.224 0.933 RESID 38 (I): CB 38.774 38.774 37.483 1.291 RESID 38 (I): H 7.705 7.705 7.833 -0.128 RESID 39 (G): N 106.766 106.766 108.225 -1.459 RESID 39 (G): C 176.099 176.099 174.309 1.790 RESID 39 (G): CA 46.338 46.338 45.657 0.681 RESID 39 (G): H 7.736 7.736 7.507 0.229 RESID 40 (Y): N 121.301 121.301 119.742 1.559 RESID 40 (Y): HA 4.587 4.587 4.658 -0.071 RESID 40 (Y): C 174.516 174.516 175.184 -0.668 RESID 40 (Y): CA 58.402 58.402 57.777 0.625 RESID 40 (Y): CB 40.246 40.246 40.110 0.136 RESID 40 (Y): H 7.985 7.985 8.470 -0.485 RESID 41 (D): N 123.242 123.242 122.169 1.073 RESID 41 (D): HA 4.748 4.748 4.894 -0.146 RESID 41 (D): C 175.766 175.766 176.694 -0.928 RESID 41 (D): CA 52.574 52.574 53.562 -0.987 RESID 41 (D): CB 41.752 41.752 43.563 -1.811 RESID 41 (D): H 8.032 8.032 8.380 -0.348 RESID 42 (S): N 114.147 114.147 115.092 -0.945 RESID 42 (S): HA 4.203 4.203 4.255 -0.052 RESID 42 (S): C 175.951 175.951 176.432 -0.481 RESID 42 (S): CA 60.495 60.495 60.486 0.009 RESID 42 (S): CB 65.773 65.773 63.085 2.688 RESID 43 (L): N 124.030 124.030 123.623 0.407 RESID 43 (L): HA 4.253 4.253 4.139 0.114 RESID 43 (L): C 178.993 178.993 178.419 0.574 RESID 43 (L): CA 58.450 58.450 57.506 0.944 RESID 43 (L): CB 41.124 41.124 41.192 -0.068 RESID 43 (L): H 7.823 7.823 8.088 -0.265 RESID 44 (A): N 123.003 123.003 118.958 4.045 RESID 44 (A): HA 4.292 4.292 4.136 0.156 RESID 44 (A): C 181.850 181.850 179.802 2.048 RESID 44 (A): CA 55.114 55.114 54.493 0.621 RESID 44 (A): CB 18.739 18.739 17.991 0.748 RESID 44 (A): H 8.122 8.122 8.180 -0.058 RESID 45 (L): N 120.894 120.894 120.703 0.191 RESID 45 (L): HA 3.889 3.889 4.062 -0.173 RESID 45 (L): C 178.320 178.320 178.592 -0.272 RESID 45 (L): CA 58.231 58.231 57.250 0.981 RESID 45 (L): CB 41.328 41.328 41.948 -0.620 RESID 45 (L): H 8.399 8.399 7.467 0.932 RESID 46 (M): N 119.837 119.837 117.546 2.291 RESID 46 (M): HA 4.195 4.195 3.927 0.268 RESID 46 (M): C 179.596 179.596 178.429 1.167 RESID 46 (M): CA 58.925 58.925 59.462 -0.537 RESID 46 (M): CB 32.262 32.262 32.144 0.118 RESID 46 (M): H 8.240 8.240 8.160 0.080 RESID 47 (E): N 120.516 120.516 118.607 1.909 RESID 47 (E): HA 4.196 4.196 4.079 0.117 RESID 47 (E): C 179.213 179.213 179.350 -0.137 RESID 47 (E): CA 59.435 59.435 59.317 0.118 RESID 47 (E): CB 29.094 29.094 29.007 0.087 RESID 47 (E): H 8.460 8.460 7.773 0.687 RESID 48 (T): N 118.558 118.558 117.845 0.713 RESID 48 (T): HA 3.939 3.939 4.052 -0.113 RESID 48 (T): C 176.261 176.261 176.355 -0.094 RESID 48 (T): CA 67.890 67.890 66.762 1.128 RESID 48 (T): CB 68.201 68.201 68.596 -0.395 RESID 48 (T): H 8.292 8.292 7.701 0.591 RESID 49 (A): N 123.758 123.758 122.575 1.183 RESID 49 (A): HA 3.923 3.923 4.073 -0.150 RESID 49 (A): C 178.716 178.716 179.262 -0.546 RESID 49 (A): CA 56.172 56.172 54.944 1.228 RESID 49 (A): CB 17.592 17.592 18.084 -0.492 RESID 49 (A): H 8.701 8.701 7.626 1.075 RESID 50 (A): N 119.554 119.554 120.287 -0.733 RESID 50 (A): HA 4.260 4.260 4.204 0.056 RESID 50 (A): C 181.260 181.260 179.576 1.684 RESID 50 (A): CA 55.470 55.470 54.959 0.511 RESID 50 (A): CB 18.200 18.200 18.424 -0.224 RESID 50 (A): H 8.186 8.186 8.090 0.096 RESID 51 (R): N 119.700 119.700 118.014 1.686 RESID 51 (R): HA 4.238 4.238 4.093 0.144 RESID 51 (R): C 179.596 179.596 178.790 0.806 RESID 51 (R): CA 59.234 59.234 58.393 0.841 RESID 51 (R): CB 30.561 30.561 29.413 1.148 RESID 51 (R): H 8.148 8.148 7.717 0.431 RESID 52 (L): N 120.257 120.257 120.647 -0.390 RESID 52 (L): HA 4.313 4.313 4.134 0.179 RESID 52 (L): C 179.220 179.220 179.128 0.092 RESID 52 (L): CA 58.230 58.230 57.983 0.247 RESID 52 (L): CB 42.589 42.589 41.432 1.157 RESID 52 (L): H 8.461 8.461 7.448 1.013 RESID 53 (E): N 119.122 119.122 119.549 -0.427 RESID 53 (E): HA 4.114 4.114 3.962 0.152 RESID 53 (E): C 179.290 179.290 179.353 -0.063 RESID 53 (E): CA 60.110 60.110 59.870 0.240 RESID 53 (E): CB 29.130 29.130 29.330 -0.200 RESID 53 (E): H 8.879 8.879 8.810 0.069 RESID 54 (S): N 112.922 112.922 113.975 -1.053 RESID 54 (S): HA 4.382 4.382 4.202 0.180 RESID 54 (S): C 176.971 176.971 175.926 1.045 RESID 54 (S): CA 61.234 61.234 61.177 0.057 RESID 54 (S): CB 63.087 63.087 63.108 -0.021 RESID 54 (S): H 8.072 8.072 8.161 -0.089 RESID 55 (R): N 120.579 120.579 120.455 0.124 RESID 55 (R): HA 4.093 4.093 4.036 0.057 RESID 55 (R): C 177.858 177.858 177.955 -0.097 RESID 55 (R): CA 58.856 58.856 58.438 0.418 RESID 55 (R): CB 30.834 30.834 30.604 0.230 RESID 55 (R): H 8.170 8.170 7.528 0.642 RESID 56 (Y): N 113.335 113.335 115.565 -2.230 RESID 56 (Y): HA 4.696 4.696 4.493 0.203 RESID 56 (Y): C 175.981 175.981 176.006 -0.025 RESID 56 (Y): CA 58.944 58.944 58.508 0.436 RESID 56 (Y): CB 39.341 39.341 39.321 0.020 RESID 56 (Y): H 8.063 8.063 7.949 0.114 RESID 57 (G): N 109.507 109.507 108.016 1.491 RESID 57 (G): C 174.616 174.616 173.797 0.819 RESID 57 (G): CA 47.315 47.315 44.908 2.407 RESID 57 (G): H 7.946 7.946 8.101 -0.155 RESID 58 (V): N 112.695 112.695 118.354 -5.659 RESID 58 (V): HA 4.648 4.648 4.536 0.112 RESID 58 (V): C 174.098 174.098 174.147 -0.049 RESID 58 (V): CA 59.427 59.427 59.887 -0.460 RESID 58 (V): CB 34.672 34.672 34.309 0.363 RESID 58 (V): H 7.500 7.500 7.785 -0.285 RESID 59 (S): N 117.143 117.143 120.304 -3.161 RESID 59 (S): HA 4.812 4.812 4.890 -0.078 RESID 59 (S): C 173.610 173.610 173.820 -0.210 RESID 59 (S): CA 56.928 56.928 57.779 -0.851 RESID 59 (S): CB 64.255 64.255 64.276 -0.021 RESID 59 (S): H 8.480 8.480 8.368 0.112 RESID 60 (I): N 125.672 125.672 127.397 -1.725 RESID 60 (I): HA 4.594 4.594 4.337 0.257 RESID 60 (I): CA 57.845 57.845 58.883 -1.038 RESID 60 (I): CB 39.892 39.892 37.861 2.031 RESID 60 (I): H 8.243 8.243 9.202 -0.959 RESID 61 (P): HA 4.542 4.542 4.575 -0.033 RESID 61 (P): C 177.212 177.212 177.354 -0.142 RESID 61 (P): CA 63.301 63.301 61.980 1.321 RESID 61 (P): CB 32.700 32.700 32.430 0.270 RESID 62 (D): N 122.080 122.080 120.525 1.555 RESID 62 (D): HA 4.447 4.447 4.171 0.276 RESID 62 (D): C 177.266 177.266 177.827 -0.561 RESID 62 (D): CA 56.794 56.794 57.489 -0.695 RESID 62 (D): CB 40.598 40.598 40.433 0.165 RESID 62 (D): H 8.739 8.739 8.680 0.059 RESID 63 (D): N 116.637 116.637 118.912 -2.275 RESID 63 (D): HA 4.536 4.536 4.443 0.093 RESID 63 (D): C 177.138 177.138 178.456 -1.318 RESID 63 (D): CA 54.719 54.719 56.457 -1.738 RESID 63 (D): CB 39.679 39.679 40.905 -1.226 RESID 63 (D): H 8.542 8.542 8.499 0.043 RESID 64 (V): N 118.521 118.521 118.300 0.221 RESID 64 (V): HA 3.885 3.885 3.947 -0.062 RESID 64 (V): C 177.138 177.138 177.152 -0.014 RESID 64 (V): CA 64.438 64.438 64.304 0.134 RESID 64 (V): CB 32.334 32.334 31.605 0.729 RESID 64 (V): H 7.442 7.442 7.758 -0.316 RESID 65 (A): N 122.937 122.937 122.934 0.003 RESID 65 (A): HA 4.019 4.019 4.276 -0.257 RESID 65 (A): C 178.120 178.120 179.240 -1.120 RESID 65 (A): CA 54.601 54.601 54.426 0.175 RESID 65 (A): CB 18.562 18.562 18.777 -0.215 RESID 65 (A): H 8.178 8.178 7.136 1.042 RESID 66 (G): N 102.206 102.206 105.721 -3.515 RESID 66 (G): C 174.236 174.236 173.939 0.297 RESID 66 (G): CA 45.774 45.774 44.967 0.807 RESID 66 (G): H 8.044 8.044 8.013 0.031 RESID 67 (R): N 117.369 117.369 119.563 -2.194 RESID 67 (R): HA 4.598 4.598 4.553 0.045 RESID 67 (R): C 176.280 176.280 175.221 1.059 RESID 67 (R): CA 55.833 55.833 55.115 0.718 RESID 67 (R): CB 31.786 31.786 31.530 0.255 RESID 67 (R): H 7.648 7.648 7.787 -0.139 RESID 68 (V): N 116.597 116.597 118.302 -1.705 RESID 68 (V): HA 4.430 4.430 4.397 0.033 RESID 68 (V): C 175.025 175.025 174.571 0.454 RESID 68 (V): CA 61.764 61.764 61.012 0.752 RESID 68 (V): CB 33.350 33.350 32.332 1.018 RESID 68 (V): H 7.545 7.545 7.436 0.109 RESID 69 (D): N 120.888 120.888 126.010 -5.122 RESID 69 (D): HA 5.290 5.290 4.828 0.462 RESID 69 (D): C 176.162 176.162 176.099 0.063 RESID 69 (D): CA 55.378 55.378 57.051 -1.673 RESID 69 (D): CB 43.861 43.861 42.348 1.513 RESID 69 (D): H 9.059 9.059 8.588 0.471 RESID 70 (T): N 108.220 108.220 110.120 -1.900 RESID 70 (T): HA 4.946 4.946 4.464 0.482 RESID 70 (T): CA 57.688 57.688 58.738 -1.050 RESID 70 (T): CB 71.200 71.200 70.087 1.113 RESID 70 (T): H 7.454 7.454 8.475 -1.021 RESID 71 (P): HA 4.223 4.223 4.310 -0.087 RESID 71 (P): C 177.322 177.322 178.036 -0.714 RESID 71 (P): CA 65.754 65.754 65.460 0.294 RESID 71 (P): CB 32.774 32.774 31.456 1.319 RESID 72 (R): N 117.563 117.563 118.764 -1.201 RESID 72 (R): HA 3.609 3.609 3.794 -0.185 RESID 72 (R): C 177.718 177.718 178.113 -0.395 RESID 72 (R): CA 60.156 60.156 59.890 0.266 RESID 72 (R): CB 30.532 30.532 29.917 0.615 RESID 72 (R): H 9.024 9.024 7.585 1.439 RESID 73 (E): N 116.378 116.378 119.187 -2.809 RESID 73 (E): HA 4.237 4.237 4.058 0.179 RESID 73 (E): C 179.996 179.996 179.084 0.912 RESID 73 (E): CA 58.893 58.893 59.429 -0.536 RESID 73 (E): CB 29.721 29.721 29.120 0.601 RESID 73 (E): H 7.831 7.831 7.553 0.278 RESID 74 (L): N 120.607 120.607 121.716 -1.109 RESID 74 (L): HA 4.272 4.272 4.056 0.216 RESID 74 (L): C 177.033 177.033 178.438 -1.405 RESID 74 (L): CA 58.208 58.208 58.472 -0.264 RESID 74 (L): CB 42.252 42.252 41.951 0.301 RESID 74 (L): H 7.764 7.764 7.776 -0.012 RESID 75 (L): N 120.986 120.986 119.938 1.048 RESID 75 (L): HA 3.882 3.882 3.936 -0.054 RESID 75 (L): C 178.091 178.091 177.988 0.103 RESID 75 (L): CA 58.433 58.433 58.622 -0.189 RESID 75 (L): CB 42.313 42.313 41.546 0.767 RESID 75 (L): H 8.725 8.725 8.527 0.198 RESID 76 (D): N 117.485 117.485 119.041 -1.556 RESID 76 (D): HA 4.473 4.473 4.235 0.238 RESID 76 (D): C 179.996 179.996 178.385 1.611 RESID 76 (D): CA 57.337 57.337 57.848 -0.511 RESID 76 (D): CB 39.834 39.834 40.976 -1.142 RESID 76 (D): H 8.664 8.664 7.954 0.710 RESID 77 (L): N 122.846 122.846 120.806 2.040 RESID 77 (L): HA 4.275 4.275 4.035 0.240 RESID 77 (L): C 179.837 179.837 178.439 1.398 RESID 77 (L): CA 58.235 58.235 58.319 -0.084 RESID 77 (L): CB 42.736 42.736 42.024 0.712 RESID 77 (L): H 7.977 7.977 8.408 -0.431 RESID 78 (I): N 119.793 119.793 118.858 0.935 RESID 78 (I): HA 3.740 3.740 3.539 0.201 RESID 78 (I): C 177.681 177.681 178.002 -0.321 RESID 78 (I): CA 64.715 64.715 65.571 -0.856 RESID 78 (I): CB 37.440 37.440 37.319 0.121 RESID 78 (I): H 8.303 8.303 7.760 0.543 RESID 79 (N): N 107.820 107.820 118.737 -10.917 RESID 79 (N): HA 4.900 4.900 4.355 0.545 RESID 79 (N): C 179.380 179.380 178.047 1.333 RESID 79 (N): CA 55.417 55.417 56.582 -1.165 RESID 79 (N): CB 37.201 37.201 38.363 -1.162 RESID 79 (N): H 8.873 8.873 8.664 0.209 RESID 80 (G): N 109.976 109.976 107.982 1.994 RESID 80 (G): C 175.704 175.704 175.430 0.274 RESID 80 (G): CA 47.052 47.052 46.663 0.389 RESID 80 (G): H 8.383 8.383 8.394 -0.011 RESID 81 (A): N 124.020 124.020 124.724 -0.704 RESID 81 (A): HA 4.452 4.452 4.065 0.387 RESID 81 (A): C 180.467 180.467 179.790 0.677 RESID 81 (A): CA 54.255 54.255 54.645 -0.390 RESID 81 (A): CB 18.615 18.615 18.162 0.453 RESID 81 (A): H 7.620 7.620 8.177 -0.557 RESID 82 (L): N 119.821 119.821 118.777 1.044 RESID 82 (L): HA 4.223 4.223 3.908 0.315 RESID 82 (L): C 178.768 178.768 178.735 0.033 RESID 82 (L): CA 56.948 56.948 58.014 -1.066 RESID 82 (L): CB 42.595 42.595 41.691 0.904 RESID 82 (L): H 8.273 8.273 8.524 -0.251 RESID 83 (A): N 121.346 121.346 119.195 2.151 RESID 83 (A): HA 4.283 4.283 4.171 0.112 RESID 83 (A): C 178.632 178.632 179.140 -0.508 RESID 83 (A): CA 53.920 53.920 54.106 -0.186 RESID 83 (A): CB 18.994 18.994 18.064 0.930 RESID 83 (A): H 7.964 7.964 7.742 0.222 RESID 84 (E): N 117.086 117.086 118.747 -1.661 RESID 84 (E): HA 4.382 4.382 4.216 0.166 RESID 84 (E): C 176.261 176.261 177.652 -1.391 RESID 84 (E): CA 56.611 56.611 57.851 -1.240 RESID 84 (E): CB 29.936 29.936 29.606 0.330 RESID 84 (E): H 7.761 7.761 7.998 -0.237 RESID 85 (A): N 124.161 124.161 121.149 3.012 RESID 85 (A): HA 4.489 4.489 4.347 0.142 RESID 85 (A): C 176.530 176.530 177.672 -1.142 RESID 85 (A): CA 52.626 52.626 52.195 0.431 RESID 85 (A): CB 19.492 19.492 19.617 -0.125 RESID 85 (A): H 7.840 7.840 7.606 0.234 N HA C CA CB H RESID 3 (T): -4.149 0.071 -0.553 0.669 1.196 0.086 RESID 4 (L): -2.298 0.272 0.288 0.944 0.371 0.144 RESID 5 (L): 1.565 0.088 1.263 0.551 0.501 1.312 RESID 6 (T): 2.193 0.125 0.426 0.353 1.458 -0.013 RESID 7 (T): 1.225 -0.256 0.602 1.162 -0.037 0.357 RESID 8 (D): -1.226 0.137 0.758 -0.312 0.701 0.475 RESID 9 (D): -0.545 0.017 0.654 0.607 0.824 0.120 RESID 10 (L): -0.282 -0.002 -0.672 0.148 -0.148 0.152 RESID 11 (R): 0.798 0.183 -0.892 0.940 0.543 0.358 RESID 12 (R): -3.039 -0.033 0.031 0.524 0.301 0.103 RESID 13 (A): -4.117 0.329 0.407 -0.404 0.335 -0.496 RESID 14 (L): 0.355 0.155 0.696 -0.102 1.118 0.355 RESID 15 (V): 0.257 0.319 0.291 -0.862 0.494 1.096 RESID 16 (E): 2.036 0.175 -0.081 -0.021 0.758 -0.356 RESID 17 (S): -1.654 0.279 -1.523 -1.163 0.825 0.166 RESID 18 (A): 1.178 0.194 0.937 0.298 0.450 0.256 RESID 19 (G): 1.073 ----- -0.286 0.362 ----- 0.039 RESID 20 (E): -1.934 0.223 -0.760 -1.377 0.152 -0.244 RESID 21 (T): 0.756 0.205 0.238 -0.384 2.077 0.363 RESID 22 (D): 1.547 0.428 0.726 -0.490 1.272 0.032 RESID 23 (G): 3.079 ----- -0.477 0.889 ----- 0.344 RESID 24 (T): 1.752 0.097 0.285 1.600 0.092 0.109 RESID 25 (D): 3.097 -0.070 0.434 0.777 -0.902 0.134 RESID 26 (L): -2.388 -0.199 -0.144 0.610 0.875 -0.139 RESID 27 (S): -1.645 0.045 -0.320 -1.099 0.549 0.249 RESID 28 (G): 2.751 ----- 1.306 0.913 ----- 0.786 RESID 29 (D): 2.311 0.169 0.914 0.466 -0.221 0.271 RESID 30 (F): -0.890 0.016 0.705 1.723 1.661 -0.051 RESID 31 (L): -2.087 -0.372 -1.526 1.173 0.349 0.325 RESID 32 (D): -5.438 0.572 0.087 -1.354 0.854 -0.300 RESID 33 (L): 1.405 0.017 -0.349 -0.187 -0.424 -0.305 RESID 34 (R): -2.185 0.469 3.560 0.872 -1.452 0.284 RESID 35 (F): 1.716 0.238 0.939 -0.040 -0.300 0.256 RESID 36 (E): -2.073 0.206 0.565 0.398 0.991 0.943 RESID 37 (D): -2.074 0.311 0.111 0.043 0.431 -0.153 RESID 38 (I): 1.438 0.046 0.042 0.933 1.291 -0.128 RESID 39 (G): -1.459 ----- 1.790 0.681 ----- 0.229 RESID 40 (Y): 1.559 -0.071 -0.668 0.625 0.136 -0.485 RESID 41 (D): 1.073 -0.146 -0.928 -0.987 -1.811 -0.348 RESID 42 (S): -0.945 -0.052 -0.481 0.009 2.688 ----- RESID 43 (L): 0.407 0.114 0.574 0.944 -0.068 -0.265 RESID 44 (A): 4.045 0.156 2.048 0.621 0.748 -0.058 RESID 45 (L): 0.191 -0.173 -0.272 0.981 -0.620 0.932 RESID 46 (M): 2.291 0.268 1.167 -0.537 0.118 0.080 RESID 47 (E): 1.909 0.117 -0.137 0.118 0.087 0.687 RESID 48 (T): 0.713 -0.113 -0.094 1.128 -0.395 0.591 RESID 49 (A): 1.183 -0.150 -0.546 1.228 -0.492 1.075 RESID 50 (A): -0.733 0.056 1.684 0.511 -0.224 0.096 RESID 51 (R): 1.686 0.144 0.806 0.841 1.148 0.431 RESID 52 (L): -0.390 0.179 0.092 0.247 1.157 1.013 RESID 53 (E): -0.427 0.152 -0.063 0.240 -0.200 0.069 RESID 54 (S): -1.053 0.180 1.045 0.057 -0.021 -0.089 RESID 55 (R): 0.124 0.057 -0.097 0.418 0.230 0.642 RESID 56 (Y): -2.230 0.203 -0.025 0.436 0.020 0.114 RESID 57 (G): 1.491 ----- 0.819 2.407 ----- -0.155 RESID 58 (V): -5.659 0.112 -0.049 -0.460 0.363 -0.285 RESID 59 (S): -3.161 -0.078 -0.210 -0.851 -0.021 0.112 RESID 60 (I): -1.725 0.257 ----- -1.038 2.031 -0.959 RESID 61 (P): ----- -0.033 -0.142 1.321 0.270 ----- RESID 62 (D): 1.555 0.276 -0.561 -0.695 0.165 0.059 RESID 63 (D): -2.275 0.093 -1.318 -1.738 -1.226 0.043 RESID 64 (V): 0.221 -0.062 -0.014 0.134 0.729 -0.316 RESID 65 (A): 0.003 -0.257 -1.120 0.175 -0.215 1.042 RESID 66 (G): -3.515 ----- 0.297 0.807 ----- 0.031 RESID 67 (R): -2.194 0.045 1.059 0.718 0.255 -0.139 RESID 68 (V): -1.705 0.033 0.454 0.752 1.018 0.109 RESID 69 (D): -5.122 0.462 0.063 -1.673 1.513 0.471 RESID 70 (T): -1.900 0.482 ----- -1.050 1.113 -1.021 RESID 71 (P): ----- -0.087 -0.714 0.294 1.319 ----- RESID 72 (R): -1.201 -0.185 -0.395 0.266 0.615 1.439 RESID 73 (E): -2.809 0.179 0.912 -0.536 0.601 0.278 RESID 74 (L): -1.109 0.216 -1.405 -0.264 0.301 -0.012 RESID 75 (L): 1.048 -0.054 0.103 -0.189 0.767 0.198 RESID 76 (D): -1.556 0.238 1.611 -0.511 -1.142 0.710 RESID 77 (L): 2.040 0.240 1.398 -0.084 0.712 -0.431 RESID 78 (I): 0.935 0.201 -0.321 -0.856 0.121 0.543 RESID 79 (N): -10.917 0.545 1.333 -1.165 -1.162 0.209 RESID 80 (G): 1.994 ----- 0.274 0.389 ----- -0.011 RESID 81 (A): -0.704 0.387 0.677 -0.390 0.453 -0.557 RESID 82 (L): 1.044 0.315 0.033 -1.066 0.904 -0.251 RESID 83 (A): 2.151 0.112 -0.508 -0.186 0.930 0.222 RESID 84 (E): -1.661 0.166 -1.391 -1.240 0.330 -0.237 RESID 85 (A): 3.012 0.142 -1.142 0.431 -0.125 0.234 DATA CS_STAT_INFO N RMS: 2.444 ppm Count: 81 Average Difference: 0.386 +/- 2.428 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 91 Average Difference: -0.138 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.953 ppm Count: 82 Average Difference: -0.137 +/- 0.949 ppm DATA CS_STAT_INFO CA RMS: 0.829 ppm Count: 84 Average Difference: -0.129 +/- 0.824 ppm DATA CS_STAT_INFO CB RMS: 0.879 ppm Count: 77 Average Difference: -0.396 +/- 0.790 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 80 Average Difference: -0.162 +/- 0.460 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.280 4.280 4.511 -0.231 RESID 2 (A): C 173.689 173.689 176.804 -3.115 RESID 2 (A): CA 52.026 52.026 52.194 -0.168 RESID 2 (A): CB 20.087 20.087 17.922 2.165 RESID 3 (T): N 117.470 117.470 121.236 -3.766 RESID 3 (T): HA 4.386 4.386 4.477 -0.091 RESID 3 (T): C 172.917 172.917 173.233 -0.316 RESID 3 (T): CA 62.723 62.723 61.799 0.924 RESID 3 (T): CB 69.857 69.857 69.152 0.705 RESID 3 (T): H 8.666 8.666 8.033 0.633 RESID 4 (L): N 124.455 124.455 125.823 -1.368 RESID 4 (L): HA 4.360 4.360 4.496 -0.136 RESID 4 (L): C 177.201 177.201 176.298 0.903 RESID 4 (L): CA 54.852 54.852 52.997 1.855 RESID 4 (L): CB 42.706 42.706 42.584 0.122 RESID 4 (L): H 8.154 8.154 8.469 -0.315 RESID 5 (L): N 124.433 124.433 122.497 1.936 RESID 5 (L): HA 4.544 4.544 4.516 0.028 RESID 5 (L): C 177.915 177.915 176.362 1.553 RESID 5 (L): CA 55.376 55.376 54.809 0.567 RESID 5 (L): CB 42.862 42.862 42.490 0.372 RESID 5 (L): H 9.421 9.421 8.208 1.213 RESID 6 (T): N 114.654 114.654 109.735 4.919 RESID 6 (T): HA 4.795 4.795 4.538 0.257 RESID 6 (T): C 175.951 175.951 175.653 0.298 RESID 6 (T): CA 60.542 60.542 60.121 0.421 RESID 6 (T): CB 72.503 72.503 70.403 2.099 RESID 6 (T): H 9.044 9.044 8.075 0.969 RESID 7 (T): N 115.400 115.400 114.379 1.021 RESID 7 (T): HA 3.865 3.865 4.102 -0.237 RESID 7 (T): C 176.562 176.562 175.906 0.656 RESID 7 (T): CA 67.278 67.278 66.134 1.144 RESID 7 (T): CB 68.436 68.436 68.517 -0.082 RESID 7 (T): H 8.840 8.840 8.384 0.456 RESID 8 (D): N 119.982 119.982 121.521 -1.539 RESID 8 (D): HA 4.618 4.618 4.423 0.195 RESID 8 (D): C 178.508 178.508 177.954 0.554 RESID 8 (D): CA 57.797 57.797 58.408 -0.611 RESID 8 (D): CB 41.334 41.334 40.456 0.878 RESID 8 (D): H 8.239 8.239 7.905 0.334 RESID 9 (D): N 120.252 120.252 120.078 0.174 RESID 9 (D): HA 4.543 4.543 4.493 0.050 RESID 9 (D): C 179.377 179.377 178.048 1.329 RESID 9 (D): CA 57.690 57.690 56.760 0.930 RESID 9 (D): CB 41.697 41.697 41.143 0.554 RESID 9 (D): H 7.891 7.891 7.842 0.049 RESID 10 (L): N 121.161 121.161 121.166 -0.005 RESID 10 (L): HA 4.205 4.205 4.076 0.129 RESID 10 (L): C 177.462 177.462 178.345 -0.883 RESID 10 (L): CA 57.960 57.960 57.996 -0.036 RESID 10 (L): CB 42.043 42.043 41.887 0.156 RESID 10 (L): H 8.047 8.047 7.489 0.558 RESID 11 (R): N 119.706 119.706 119.040 0.666 RESID 11 (R): HA 3.551 3.551 3.560 -0.009 RESID 11 (R): C 177.728 177.728 178.508 -0.780 RESID 11 (R): CA 60.583 60.583 60.051 0.532 RESID 11 (R): CB 30.595 30.595 30.218 0.377 RESID 11 (R): H 8.827 8.827 8.611 0.216 RESID 12 (R): N 115.595 115.595 118.833 -3.238 RESID 12 (R): HA 4.028 4.028 4.029 -0.001 RESID 12 (R): C 178.374 178.374 178.579 -0.205 RESID 12 (R): CA 59.735 59.735 59.185 0.549 RESID 12 (R): CB 30.436 30.436 30.096 0.341 RESID 12 (R): H 8.017 8.017 7.828 0.189 RESID 13 (A): N 119.879 119.879 122.532 -2.653 RESID 13 (A): HA 4.376 4.376 4.177 0.199 RESID 13 (A): C 180.021 180.021 179.830 0.191 RESID 13 (A): CA 55.034 55.034 54.969 0.065 RESID 13 (A): CB 18.637 18.637 18.309 0.328 RESID 13 (A): H 7.718 7.718 8.259 -0.541 RESID 14 (L): N 119.118 119.118 120.252 -1.134 RESID 14 (L): HA 4.370 4.370 4.171 0.199 RESID 14 (L): C 180.305 180.305 179.182 1.123 RESID 14 (L): CA 57.631 57.631 57.794 -0.162 RESID 14 (L): CB 41.789 41.789 42.083 -0.294 RESID 14 (L): H 8.381 8.381 8.115 0.266 RESID 15 (V): N 120.187 120.187 119.672 0.515 RESID 15 (V): HA 3.923 3.923 3.707 0.216 RESID 15 (V): C 178.980 178.980 178.512 0.468 RESID 15 (V): CA 65.976 65.976 66.256 -0.280 RESID 15 (V): CB 32.062 32.062 30.928 1.134 RESID 15 (V): H 8.465 8.465 7.624 0.841 RESID 16 (E): N 119.725 119.725 117.854 1.871 RESID 16 (E): HA 4.206 4.206 4.047 0.159 RESID 16 (E): C 178.468 178.468 178.855 -0.387 RESID 16 (E): CA 58.858 58.858 59.114 -0.256 RESID 16 (E): CB 29.824 29.824 29.266 0.558 RESID 16 (E): H 8.244 8.244 8.448 -0.204 RESID 17 (S): N 113.737 113.737 112.518 1.219 RESID 17 (S): HA 4.559 4.559 4.422 0.137 RESID 17 (S): C 174.220 174.220 175.221 -1.001 RESID 17 (S): CA 59.836 59.836 59.705 0.131 RESID 17 (S): CB 64.116 64.116 63.465 0.651 RESID 17 (S): H 7.801 7.801 7.821 -0.020 RESID 18 (A): N 123.111 123.111 123.654 -0.543 RESID 18 (A): HA 4.358 4.358 4.356 0.002 RESID 18 (A): C 178.204 178.204 177.940 0.264 RESID 18 (A): CA 52.997 52.997 53.366 -0.369 RESID 18 (A): CB 19.943 19.943 19.991 -0.048 RESID 18 (A): H 7.840 7.840 7.658 0.182 RESID 19 (G): N 107.422 107.422 107.693 -0.271 RESID 19 (G): C 174.345 174.345 173.296 1.049 RESID 19 (G): CA 45.614 45.614 44.626 0.988 RESID 19 (G): H 8.241 8.241 7.843 0.398 RESID 20 (E): N 120.167 120.167 122.715 -2.548 RESID 20 (E): HA 4.476 4.476 4.605 -0.129 RESID 20 (E): C 176.751 176.751 175.393 1.358 RESID 20 (E): CA 56.694 56.694 56.115 0.579 RESID 20 (E): CB 29.981 29.981 29.679 0.302 RESID 20 (E): H 8.465 8.465 8.621 -0.156 RESID 21 (T): N 113.985 113.985 118.406 -4.421 RESID 21 (T): HA 4.506 4.506 4.605 -0.099 RESID 21 (T): C 174.502 174.502 174.865 -0.363 RESID 21 (T): CA 61.751 61.751 61.708 0.043 RESID 21 (T): CB 70.068 70.068 69.757 0.311 RESID 21 (T): H 8.249 8.249 8.248 0.001 RESID 22 (D): N 122.104 122.104 122.342 -0.238 RESID 22 (D): HA 4.724 4.724 4.248 0.476 RESID 22 (D): C 176.791 176.791 176.442 0.349 RESID 22 (D): CA 54.670 54.670 56.561 -1.891 RESID 22 (D): CB 40.849 40.849 40.749 0.100 RESID 22 (D): H 8.485 8.485 9.490 -1.005 RESID 23 (G): N 109.344 109.344 108.816 0.528 RESID 23 (G): C 174.744 174.744 172.686 2.058 RESID 23 (G): CA 45.807 45.807 44.425 1.382 RESID 23 (G): H 8.489 8.489 7.864 0.625 RESID 24 (T): N 115.594 115.594 111.573 4.021 RESID 24 (T): HA 4.332 4.332 4.686 -0.354 RESID 24 (T): C 174.200 174.200 173.734 0.466 RESID 24 (T): CA 62.961 62.961 60.551 2.410 RESID 24 (T): CB 69.827 69.827 70.568 -0.741 RESID 24 (T): H 8.106 8.106 7.951 0.155 RESID 25 (D): N 123.567 123.567 118.879 4.688 RESID 25 (D): HA 4.713 4.713 4.735 -0.022 RESID 25 (D): C 176.115 176.115 177.428 -1.313 RESID 25 (D): CA 54.341 54.341 54.410 -0.069 RESID 25 (D): CB 40.939 40.939 41.093 -0.154 RESID 25 (D): H 8.590 8.590 8.591 -0.001 RESID 26 (L): N 123.589 123.589 119.660 3.929 RESID 26 (L): HA 4.361 4.361 4.712 -0.351 RESID 26 (L): C 176.463 176.463 176.333 0.130 RESID 26 (L): CA 54.279 54.279 54.205 0.074 RESID 26 (L): CB 41.150 41.150 40.150 1.000 RESID 26 (L): H 8.448 8.448 7.895 0.553 RESID 27 (S): N 115.188 115.188 115.330 -0.142 RESID 27 (S): HA 4.320 4.320 4.209 0.111 RESID 27 (S): C 175.108 175.108 175.077 0.031 RESID 27 (S): CA 59.694 59.694 59.910 -0.216 RESID 27 (S): CB 64.214 64.214 63.175 1.040 RESID 27 (S): H 8.248 8.248 7.934 0.314 RESID 28 (G): N 111.343 111.343 109.694 1.649 RESID 28 (G): C 174.255 174.255 173.174 1.081 RESID 28 (G): CA 45.416 45.416 44.812 0.604 RESID 28 (G): H 8.568 8.568 7.662 0.906 RESID 29 (D): N 122.959 122.959 121.276 1.683 RESID 29 (D): HA 4.845 4.845 4.938 -0.093 RESID 29 (D): C 176.437 176.437 175.237 1.200 RESID 29 (D): CA 54.266 54.266 54.651 -0.385 RESID 29 (D): CB 39.632 39.632 43.502 -3.870 RESID 29 (D): H 8.663 8.663 8.459 0.204 RESID 30 (F): N 121.956 121.956 115.025 6.931 RESID 30 (F): HA 4.723 4.723 4.633 0.090 RESID 30 (F): C 175.418 175.418 173.553 1.865 RESID 30 (F): CA 57.743 57.743 57.687 0.056 RESID 30 (F): CB 40.403 40.403 38.562 1.841 RESID 30 (F): H 8.048 8.048 8.004 0.044 RESID 31 (L): N 118.664 118.664 120.373 -1.709 RESID 31 (L): HA 3.323 3.323 3.942 -0.619 RESID 31 (L): C 176.455 176.455 177.235 -0.780 RESID 31 (L): CA 57.861 57.861 56.353 1.508 RESID 31 (L): CB 42.167 42.167 41.698 0.469 RESID 31 (L): H 7.525 7.525 7.526 -0.001 RESID 32 (D): N 111.809 111.809 115.879 -4.070 RESID 32 (D): HA 5.049 5.049 4.474 0.575 RESID 32 (D): C 175.876 175.876 175.908 -0.032 RESID 32 (D): CA 53.700 53.700 54.214 -0.514 RESID 32 (D): CB 41.780 41.780 40.370 1.410 RESID 32 (D): H 8.025 8.025 8.199 -0.174 RESID 33 (L): N 122.121 122.121 121.539 0.582 RESID 33 (L): HA 4.333 4.333 4.396 -0.063 RESID 33 (L): C 174.910 174.910 176.003 -1.093 RESID 33 (L): CA 54.333 54.333 54.057 0.276 RESID 33 (L): CB 42.451 42.451 42.904 -0.453 RESID 33 (L): H 7.213 7.213 7.403 -0.190 RESID 34 (R): N 116.262 116.262 119.785 -3.523 RESID 34 (R): HA 4.731 4.731 4.386 0.345 RESID 34 (R): C 180.010 180.010 177.675 2.335 RESID 34 (R): CA 55.394 55.394 55.413 -0.019 RESID 34 (R): CB 30.203 30.203 31.533 -1.330 RESID 34 (R): H 8.434 8.434 8.333 0.101 RESID 35 (F): N 122.494 122.494 122.690 -0.196 RESID 35 (F): HA 4.368 4.368 4.139 0.229 RESID 35 (F): C 178.684 178.684 177.919 0.765 RESID 35 (F): CA 62.854 62.854 62.446 0.408 RESID 35 (F): CB 38.035 38.035 38.492 -0.457 RESID 35 (F): H 8.372 8.372 8.447 -0.075 RESID 36 (E): N 116.928 116.928 119.098 -2.170 RESID 36 (E): HA 4.359 4.359 4.045 0.314 RESID 36 (E): C 178.439 178.439 178.209 0.230 RESID 36 (E): CA 59.213 59.213 59.043 0.170 RESID 36 (E): CB 29.371 29.371 29.471 -0.100 RESID 36 (E): H 9.628 9.628 8.816 0.812 RESID 37 (D): N 118.437 118.437 119.310 -0.873 RESID 37 (D): HA 4.803 4.803 4.531 0.272 RESID 37 (D): C 177.830 177.830 178.030 -0.200 RESID 37 (D): CA 56.451 56.451 56.289 0.162 RESID 37 (D): CB 41.326 41.326 41.206 0.120 RESID 37 (D): H 7.590 7.590 7.470 0.120 RESID 38 (I): N 113.604 113.604 113.621 -0.017 RESID 38 (I): HA 4.576 4.576 4.620 -0.044 RESID 38 (I): C 176.099 176.099 176.355 -0.256 RESID 38 (I): CA 62.157 62.157 60.943 1.214 RESID 38 (I): CB 38.774 38.774 37.689 1.085 RESID 38 (I): H 7.705 7.705 7.986 -0.281 RESID 39 (G): N 106.766 106.766 108.672 -1.906 RESID 39 (G): C 176.099 176.099 173.674 2.425 RESID 39 (G): CA 46.338 46.338 45.543 0.795 RESID 39 (G): H 7.736 7.736 7.700 0.036 RESID 40 (Y): N 121.301 121.301 119.060 2.241 RESID 40 (Y): HA 4.587 4.587 4.734 -0.147 RESID 40 (Y): C 174.516 174.516 174.581 -0.065 RESID 40 (Y): CA 58.402 58.402 57.490 0.912 RESID 40 (Y): CB 40.246 40.246 40.935 -0.689 RESID 40 (Y): H 7.985 7.985 8.326 -0.341 RESID 41 (D): N 123.242 123.242 123.634 -0.392 RESID 41 (D): HA 4.748 4.748 4.816 -0.068 RESID 41 (D): C 175.766 175.766 176.490 -0.724 RESID 41 (D): CA 52.574 52.574 54.566 -1.992 RESID 41 (D): CB 41.752 41.752 42.484 -0.732 RESID 41 (D): H 8.032 8.032 8.632 -0.600 RESID 42 (S): N 114.147 114.147 114.055 0.092 RESID 42 (S): HA 4.203 4.203 4.591 -0.388 RESID 42 (S): C 175.951 175.951 175.542 0.409 RESID 42 (S): CA 60.495 60.495 59.238 1.257 RESID 42 (S): CB 65.773 65.773 63.568 2.205 RESID 43 (L): N 124.030 124.030 124.534 -0.504 RESID 43 (L): HA 4.253 4.253 4.011 0.242 RESID 43 (L): C 178.993 178.993 178.041 0.952 RESID 43 (L): CA 58.450 58.450 57.914 0.536 RESID 43 (L): CB 41.124 41.124 41.816 -0.691 RESID 43 (L): H 7.823 7.823 8.303 -0.480 RESID 44 (A): N 123.003 123.003 120.409 2.594 RESID 44 (A): HA 4.292 4.292 4.022 0.270 RESID 44 (A): C 181.850 181.850 179.667 2.183 RESID 44 (A): CA 55.114 55.114 54.732 0.382 RESID 44 (A): CB 18.739 18.739 18.026 0.713 RESID 44 (A): H 8.122 8.122 8.207 -0.085 RESID 45 (L): N 120.894 120.894 120.339 0.555 RESID 45 (L): HA 3.889 3.889 4.024 -0.135 RESID 45 (L): C 178.320 178.320 178.804 -0.484 RESID 45 (L): CA 58.231 58.231 57.254 0.977 RESID 45 (L): CB 41.328 41.328 41.928 -0.600 RESID 45 (L): H 8.399 8.399 7.947 0.452 RESID 46 (M): N 119.837 119.837 117.977 1.860 RESID 46 (M): HA 4.195 4.195 3.959 0.236 RESID 46 (M): C 179.596 179.596 178.406 1.190 RESID 46 (M): CA 58.925 58.925 59.581 -0.656 RESID 46 (M): CB 32.262 32.262 32.223 0.039 RESID 46 (M): H 8.240 8.240 8.642 -0.402 RESID 47 (E): N 120.516 120.516 119.156 1.360 RESID 47 (E): HA 4.196 4.196 4.082 0.114 RESID 47 (E): C 179.213 179.213 179.407 -0.194 RESID 47 (E): CA 59.435 59.435 59.431 0.004 RESID 47 (E): CB 29.094 29.094 29.125 -0.031 RESID 47 (E): H 8.460 8.460 7.813 0.647 RESID 48 (T): N 118.558 118.558 116.468 2.090 RESID 48 (T): HA 3.939 3.939 4.039 -0.100 RESID 48 (T): C 176.261 176.261 176.380 -0.119 RESID 48 (T): CA 67.890 67.890 66.415 1.475 RESID 48 (T): CB 68.201 68.201 68.549 -0.348 RESID 48 (T): H 8.292 8.292 7.696 0.596 RESID 49 (A): N 123.758 123.758 123.325 0.433 RESID 49 (A): HA 3.923 3.923 4.048 -0.125 RESID 49 (A): C 178.716 178.716 179.367 -0.651 RESID 49 (A): CA 56.172 56.172 55.080 1.092 RESID 49 (A): CB 17.592 17.592 18.130 -0.537 RESID 49 (A): H 8.701 8.701 8.254 0.447 RESID 50 (A): N 119.554 119.554 120.357 -0.803 RESID 50 (A): HA 4.260 4.260 4.381 -0.121 RESID 50 (A): C 181.260 181.260 179.363 1.897 RESID 50 (A): CA 55.470 55.470 54.268 1.202 RESID 50 (A): CB 18.200 18.200 18.458 -0.258 RESID 50 (A): H 8.186 8.186 8.534 -0.348 RESID 51 (R): N 119.700 119.700 118.815 0.885 RESID 51 (R): HA 4.238 4.238 4.127 0.111 RESID 51 (R): C 179.596 179.596 178.324 1.272 RESID 51 (R): CA 59.234 59.234 58.570 0.664 RESID 51 (R): CB 30.561 30.561 30.024 0.537 RESID 51 (R): H 8.148 8.148 7.778 0.370 RESID 52 (L): N 120.257 120.257 119.187 1.070 RESID 52 (L): HA 4.313 4.313 4.262 0.051 RESID 52 (L): C 179.220 179.220 178.690 0.530 RESID 52 (L): CA 58.230 58.230 57.617 0.613 RESID 52 (L): CB 42.589 42.589 42.016 0.573 RESID 52 (L): H 8.461 8.461 7.676 0.785 RESID 53 (E): N 119.122 119.122 120.278 -1.156 RESID 53 (E): HA 4.114 4.114 3.959 0.155 RESID 53 (E): C 179.290 179.290 179.458 -0.168 RESID 53 (E): CA 60.110 60.110 59.942 0.168 RESID 53 (E): CB 29.130 29.130 29.394 -0.264 RESID 53 (E): H 8.879 8.879 8.405 0.474 RESID 54 (S): N 112.922 112.922 113.561 -0.639 RESID 54 (S): HA 4.382 4.382 4.269 0.113 RESID 54 (S): C 176.971 176.971 175.525 1.446 RESID 54 (S): CA 61.234 61.234 61.729 -0.495 RESID 54 (S): CB 63.087 63.087 63.071 0.016 RESID 54 (S): H 8.072 8.072 8.313 -0.241 RESID 55 (R): N 120.579 120.579 120.055 0.524 RESID 55 (R): HA 4.093 4.093 4.149 -0.056 RESID 55 (R): C 177.858 177.858 177.790 0.068 RESID 55 (R): CA 58.856 58.856 58.151 0.705 RESID 55 (R): CB 30.834 30.834 30.764 0.070 RESID 55 (R): H 8.170 8.170 7.545 0.625 RESID 56 (Y): N 113.335 113.335 116.175 -2.840 RESID 56 (Y): HA 4.696 4.696 4.556 0.140 RESID 56 (Y): C 175.981 175.981 176.140 -0.159 RESID 56 (Y): CA 58.944 58.944 58.715 0.229 RESID 56 (Y): CB 39.341 39.341 39.128 0.213 RESID 56 (Y): H 8.063 8.063 7.987 0.076 RESID 57 (G): N 109.507 109.507 109.029 0.478 RESID 57 (G): C 174.616 174.616 173.979 0.637 RESID 57 (G): CA 47.315 47.315 45.242 2.073 RESID 57 (G): H 7.946 7.946 8.212 -0.266 RESID 58 (V): N 112.695 112.695 115.898 -3.203 RESID 58 (V): HA 4.648 4.648 4.540 0.108 RESID 58 (V): C 174.098 174.098 174.308 -0.210 RESID 58 (V): CA 59.427 59.427 59.777 -0.350 RESID 58 (V): CB 34.672 34.672 34.345 0.327 RESID 58 (V): H 7.500 7.500 7.454 0.046 RESID 59 (S): N 117.143 117.143 115.049 2.094 RESID 59 (S): HA 4.812 4.812 4.944 -0.132 RESID 59 (S): C 173.610 173.610 174.151 -0.541 RESID 59 (S): CA 56.928 56.928 57.469 -0.541 RESID 59 (S): CB 64.255 64.255 65.629 -1.374 RESID 59 (S): H 8.480 8.480 8.254 0.226 RESID 60 (I): N 125.672 125.672 127.374 -1.702 RESID 60 (I): HA 4.594 4.594 4.369 0.225 RESID 60 (I): CA 57.845 57.845 57.548 0.297 RESID 60 (I): CB 39.892 39.892 37.167 2.725 RESID 60 (I): H 8.243 8.243 9.286 -1.043 RESID 61 (P): HA 4.542 4.542 4.603 -0.061 RESID 61 (P): C 177.212 177.212 177.602 -0.390 RESID 61 (P): CA 63.301 63.301 62.308 0.993 RESID 61 (P): CB 32.700 32.700 32.543 0.157 RESID 62 (D): N 122.080 122.080 122.469 -0.389 RESID 62 (D): HA 4.447 4.447 4.204 0.243 RESID 62 (D): C 177.266 177.266 177.959 -0.693 RESID 62 (D): CA 56.794 56.794 57.452 -0.658 RESID 62 (D): CB 40.598 40.598 40.588 0.010 RESID 62 (D): H 8.739 8.739 8.741 -0.002 RESID 63 (D): N 116.637 116.637 119.996 -3.359 RESID 63 (D): HA 4.536 4.536 4.448 0.088 RESID 63 (D): C 177.138 177.138 178.805 -1.667 RESID 63 (D): CA 54.719 54.719 56.034 -1.315 RESID 63 (D): CB 39.679 39.679 40.574 -0.895 RESID 63 (D): H 8.542 8.542 8.398 0.144 RESID 64 (V): N 118.521 118.521 120.343 -1.822 RESID 64 (V): HA 3.885 3.885 3.794 0.091 RESID 64 (V): C 177.138 177.138 178.227 -1.089 RESID 64 (V): CA 64.438 64.438 64.950 -0.512 RESID 64 (V): CB 32.334 32.334 31.214 1.120 RESID 64 (V): H 7.442 7.442 7.842 -0.400 RESID 65 (A): N 122.937 122.937 122.458 0.479 RESID 65 (A): HA 4.019 4.019 4.136 -0.117 RESID 65 (A): C 178.120 178.120 179.536 -1.416 RESID 65 (A): CA 54.601 54.601 55.159 -0.558 RESID 65 (A): CB 18.562 18.562 18.452 0.110 RESID 65 (A): H 8.178 8.178 8.364 -0.186 RESID 66 (G): N 102.206 102.206 103.684 -1.478 RESID 66 (G): C 174.236 174.236 174.903 -0.667 RESID 66 (G): CA 45.774 45.774 45.143 0.631 RESID 66 (G): H 8.044 8.044 7.789 0.255 RESID 67 (R): N 117.369 117.369 119.243 -1.874 RESID 67 (R): HA 4.598 4.598 4.540 0.058 RESID 67 (R): C 176.280 176.280 176.585 -0.305 RESID 67 (R): CA 55.833 55.833 55.950 -0.117 RESID 67 (R): CB 31.786 31.786 31.322 0.464 RESID 67 (R): H 7.648 7.648 7.826 -0.178 RESID 68 (V): N 116.597 116.597 114.626 1.971 RESID 68 (V): HA 4.430 4.430 4.237 0.193 RESID 68 (V): C 175.025 175.025 175.029 -0.004 RESID 68 (V): CA 61.764 61.764 60.972 0.792 RESID 68 (V): CB 33.350 33.350 33.677 -0.327 RESID 68 (V): H 7.545 7.545 7.399 0.146 RESID 69 (D): N 120.888 120.888 119.538 1.350 RESID 69 (D): HA 5.290 5.290 5.034 0.256 RESID 69 (D): C 176.162 176.162 174.923 1.239 RESID 69 (D): CA 55.378 55.378 54.452 0.926 RESID 69 (D): CB 43.861 43.861 44.069 -0.208 RESID 69 (D): H 9.059 9.059 9.570 -0.511 RESID 70 (T): N 108.220 108.220 112.488 -4.268 RESID 70 (T): HA 4.946 4.946 4.647 0.299 RESID 70 (T): CA 57.688 57.688 58.286 -0.598 RESID 70 (T): CB 71.200 71.200 70.588 0.612 RESID 70 (T): H 7.454 7.454 8.696 -1.242 RESID 71 (P): HA 4.223 4.223 4.267 -0.044 RESID 71 (P): C 177.322 177.322 177.938 -0.616 RESID 71 (P): CA 65.754 65.754 65.483 0.271 RESID 71 (P): CB 32.774 32.774 31.578 1.196 RESID 72 (R): N 117.563 117.563 118.328 -0.765 RESID 72 (R): HA 3.609 3.609 3.810 -0.201 RESID 72 (R): C 177.718 177.718 177.998 -0.280 RESID 72 (R): CA 60.156 60.156 59.816 0.340 RESID 72 (R): CB 30.532 30.532 29.882 0.650 RESID 72 (R): H 9.024 9.024 7.772 1.252 RESID 73 (E): N 116.378 116.378 119.402 -3.024 RESID 73 (E): HA 4.237 4.237 4.039 0.198 RESID 73 (E): C 179.996 179.996 179.206 0.790 RESID 73 (E): CA 58.893 58.893 59.080 -0.187 RESID 73 (E): CB 29.721 29.721 29.314 0.406 RESID 73 (E): H 7.831 7.831 7.682 0.149 RESID 74 (L): N 120.607 120.607 121.025 -0.418 RESID 74 (L): HA 4.272 4.272 4.179 0.093 RESID 74 (L): C 177.033 177.033 178.882 -1.849 RESID 74 (L): CA 58.208 58.208 57.528 0.680 RESID 74 (L): CB 42.252 42.252 41.552 0.700 RESID 74 (L): H 7.764 7.764 7.407 0.357 RESID 75 (L): N 120.986 120.986 120.850 0.136 RESID 75 (L): HA 3.882 3.882 3.982 -0.099 RESID 75 (L): C 178.091 178.091 178.023 0.068 RESID 75 (L): CA 58.433 58.433 58.386 0.047 RESID 75 (L): CB 42.313 42.313 41.712 0.601 RESID 75 (L): H 8.725 8.725 8.239 0.486 RESID 76 (D): N 117.485 117.485 119.165 -1.680 RESID 76 (D): HA 4.473 4.473 4.312 0.161 RESID 76 (D): C 179.996 179.996 178.480 1.516 RESID 76 (D): CA 57.337 57.337 57.407 -0.070 RESID 76 (D): CB 39.834 39.834 40.825 -0.992 RESID 76 (D): H 8.664 8.664 7.902 0.762 RESID 77 (L): N 122.846 122.846 120.561 2.285 RESID 77 (L): HA 4.275 4.275 3.954 0.321 RESID 77 (L): C 179.837 179.837 178.474 1.363 RESID 77 (L): CA 58.235 58.235 58.456 -0.221 RESID 77 (L): CB 42.736 42.736 42.041 0.695 RESID 77 (L): H 7.977 7.977 8.264 -0.287 RESID 78 (I): N 119.793 119.793 118.689 1.104 RESID 78 (I): HA 3.740 3.740 3.569 0.171 RESID 78 (I): C 177.681 177.681 177.829 -0.148 RESID 78 (I): CA 64.715 64.715 65.129 -0.414 RESID 78 (I): CB 37.440 37.440 37.584 -0.144 RESID 78 (I): H 8.303 8.303 7.332 0.971 RESID 79 (N): N 107.820 107.820 118.992 -11.172 RESID 79 (N): HA 4.900 4.900 4.256 0.644 RESID 79 (N): C 179.380 179.380 178.006 1.374 RESID 79 (N): CA 55.417 55.417 56.431 -1.014 RESID 79 (N): CB 37.201 37.201 38.225 -1.024 RESID 79 (N): H 8.873 8.873 8.518 0.355 RESID 80 (G): N 109.976 109.976 107.124 2.852 RESID 80 (G): C 175.704 175.704 175.772 -0.068 RESID 80 (G): CA 47.052 47.052 46.558 0.494 RESID 80 (G): H 8.383 8.383 8.430 -0.047 RESID 81 (A): N 124.020 124.020 125.012 -0.992 RESID 81 (A): HA 4.452 4.452 4.295 0.157 RESID 81 (A): C 180.467 180.467 179.985 0.482 RESID 81 (A): CA 54.255 54.255 54.182 0.073 RESID 81 (A): CB 18.615 18.615 18.391 0.224 RESID 81 (A): H 7.620 7.620 7.922 -0.302 RESID 82 (L): N 119.821 119.821 118.936 0.885 RESID 82 (L): HA 4.223 4.223 3.964 0.259 RESID 82 (L): C 178.768 178.768 177.903 0.865 RESID 82 (L): CA 56.948 56.948 57.239 -0.291 RESID 82 (L): CB 42.595 42.595 41.746 0.849 RESID 82 (L): H 8.273 8.273 8.514 -0.241 RESID 83 (A): N 121.346 121.346 117.751 3.595 RESID 83 (A): HA 4.283 4.283 4.217 0.066 RESID 83 (A): C 178.632 178.632 178.022 0.610 RESID 83 (A): CA 53.920 53.920 52.847 1.073 RESID 83 (A): CB 18.994 18.994 18.374 0.620 RESID 83 (A): H 7.964 7.964 7.352 0.612 RESID 84 (E): N 117.086 117.086 118.616 -1.530 RESID 84 (E): HA 4.382 4.382 4.155 0.227 RESID 84 (E): C 176.261 176.261 177.154 -0.893 RESID 84 (E): CA 56.611 56.611 57.834 -1.222 RESID 84 (E): CB 29.936 29.936 29.915 0.021 RESID 84 (E): H 7.761 7.761 7.604 0.157 RESID 85 (A): N 124.161 124.161 121.722 2.439 RESID 85 (A): HA 4.489 4.489 4.430 0.059 RESID 85 (A): C 176.530 176.530 176.717 -0.187 RESID 85 (A): CA 52.626 52.626 52.856 -0.230 RESID 85 (A): CB 19.492 19.492 20.036 -0.544 RESID 85 (A): H 7.840 7.840 7.574 0.266 N HA C CA CB H RESID 3 (T): -3.766 -0.091 -0.316 0.924 0.705 0.633 RESID 4 (L): -1.368 -0.136 0.903 1.855 0.122 -0.315 RESID 5 (L): 1.936 0.028 1.553 0.567 0.372 1.213 RESID 6 (T): 4.919 0.257 0.298 0.421 2.099 0.969 RESID 7 (T): 1.021 -0.237 0.656 1.144 -0.082 0.456 RESID 8 (D): -1.539 0.195 0.554 -0.611 0.878 0.334 RESID 9 (D): 0.174 0.050 1.329 0.930 0.554 0.049 RESID 10 (L): -0.005 0.129 -0.883 -0.036 0.156 0.558 RESID 11 (R): 0.666 -0.009 -0.780 0.532 0.377 0.216 RESID 12 (R): -3.238 -0.001 -0.205 0.549 0.341 0.189 RESID 13 (A): -2.653 0.199 0.191 0.065 0.328 -0.541 RESID 14 (L): -1.134 0.199 1.123 -0.162 -0.294 0.266 RESID 15 (V): 0.515 0.216 0.468 -0.280 1.134 0.841 RESID 16 (E): 1.871 0.159 -0.387 -0.256 0.558 -0.204 RESID 17 (S): 1.219 0.137 -1.001 0.131 0.651 -0.020 RESID 18 (A): -0.543 0.002 0.264 -0.369 -0.048 0.182 RESID 19 (G): -0.271 ----- 1.049 0.988 ----- 0.398 RESID 20 (E): -2.548 -0.129 1.358 0.579 0.302 -0.156 RESID 21 (T): -4.421 -0.099 -0.363 0.043 0.311 0.001 RESID 22 (D): -0.238 0.476 0.349 -1.891 0.100 -1.005 RESID 23 (G): 0.528 ----- 2.058 1.382 ----- 0.625 RESID 24 (T): 4.021 -0.354 0.466 2.410 -0.741 0.155 RESID 25 (D): 4.688 -0.022 -1.313 -0.069 -0.154 -0.001 RESID 26 (L): 3.929 -0.351 0.130 0.074 1.000 0.553 RESID 27 (S): -0.142 0.111 0.031 -0.216 1.040 0.314 RESID 28 (G): 1.649 ----- 1.081 0.604 ----- 0.906 RESID 29 (D): 1.683 -0.093 1.200 -0.385 -3.870 0.204 RESID 30 (F): 6.931 0.090 1.865 0.056 1.841 0.044 RESID 31 (L): -1.709 -0.619 -0.780 1.508 0.469 -0.001 RESID 32 (D): -4.070 0.575 -0.032 -0.514 1.410 -0.174 RESID 33 (L): 0.582 -0.063 -1.093 0.276 -0.453 -0.190 RESID 34 (R): -3.523 0.345 2.335 -0.019 -1.330 0.101 RESID 35 (F): -0.196 0.229 0.765 0.408 -0.457 -0.075 RESID 36 (E): -2.170 0.314 0.230 0.170 -0.100 0.812 RESID 37 (D): -0.873 0.272 -0.200 0.162 0.120 0.120 RESID 38 (I): -0.017 -0.044 -0.256 1.214 1.085 -0.281 RESID 39 (G): -1.906 ----- 2.425 0.795 ----- 0.036 RESID 40 (Y): 2.241 -0.147 -0.065 0.912 -0.689 -0.341 RESID 41 (D): -0.392 -0.068 -0.724 -1.992 -0.732 -0.600 RESID 42 (S): 0.092 -0.388 0.409 1.257 2.205 ----- RESID 43 (L): -0.504 0.242 0.952 0.536 -0.691 -0.480 RESID 44 (A): 2.594 0.270 2.183 0.382 0.713 -0.085 RESID 45 (L): 0.555 -0.135 -0.484 0.977 -0.600 0.452 RESID 46 (M): 1.860 0.236 1.190 -0.656 0.039 -0.402 RESID 47 (E): 1.360 0.114 -0.194 0.004 -0.031 0.647 RESID 48 (T): 2.090 -0.100 -0.119 1.475 -0.348 0.596 RESID 49 (A): 0.433 -0.125 -0.651 1.092 -0.537 0.447 RESID 50 (A): -0.803 -0.121 1.897 1.202 -0.258 -0.348 RESID 51 (R): 0.885 0.111 1.272 0.664 0.537 0.370 RESID 52 (L): 1.070 0.051 0.530 0.613 0.573 0.785 RESID 53 (E): -1.156 0.155 -0.168 0.168 -0.264 0.474 RESID 54 (S): -0.639 0.113 1.446 -0.495 0.016 -0.241 RESID 55 (R): 0.524 -0.056 0.068 0.705 0.070 0.625 RESID 56 (Y): -2.840 0.140 -0.159 0.229 0.213 0.076 RESID 57 (G): 0.478 ----- 0.637 2.073 ----- -0.266 RESID 58 (V): -3.203 0.108 -0.210 -0.350 0.327 0.046 RESID 59 (S): 2.094 -0.132 -0.541 -0.541 -1.374 0.226 RESID 60 (I): -1.702 0.225 ----- 0.297 2.725 -1.043 RESID 61 (P): ----- -0.061 -0.390 0.993 0.157 ----- RESID 62 (D): -0.389 0.243 -0.693 -0.658 0.010 -0.002 RESID 63 (D): -3.359 0.088 -1.667 -1.315 -0.895 0.144 RESID 64 (V): -1.822 0.091 -1.089 -0.512 1.120 -0.400 RESID 65 (A): 0.479 -0.117 -1.416 -0.558 0.110 -0.186 RESID 66 (G): -1.478 ----- -0.667 0.631 ----- 0.255 RESID 67 (R): -1.874 0.058 -0.305 -0.117 0.464 -0.178 RESID 68 (V): 1.971 0.193 -0.004 0.792 -0.327 0.146 RESID 69 (D): 1.350 0.256 1.239 0.926 -0.208 -0.511 RESID 70 (T): -4.268 0.299 ----- -0.598 0.612 -1.242 RESID 71 (P): ----- -0.044 -0.616 0.271 1.196 ----- RESID 72 (R): -0.765 -0.201 -0.280 0.340 0.650 1.252 RESID 73 (E): -3.024 0.198 0.790 -0.187 0.406 0.149 RESID 74 (L): -0.418 0.093 -1.849 0.680 0.700 0.357 RESID 75 (L): 0.136 -0.099 0.068 0.047 0.601 0.486 RESID 76 (D): -1.680 0.161 1.516 -0.070 -0.992 0.762 RESID 77 (L): 2.285 0.321 1.363 -0.221 0.695 -0.287 RESID 78 (I): 1.104 0.171 -0.148 -0.414 -0.144 0.971 RESID 79 (N): -11.172 0.644 1.374 -1.014 -1.024 0.355 RESID 80 (G): 2.852 ----- -0.068 0.494 ----- -0.047 RESID 81 (A): -0.992 0.157 0.482 0.073 0.224 -0.302 RESID 82 (L): 0.885 0.259 0.865 -0.291 0.849 -0.241 RESID 83 (A): 3.595 0.066 0.610 1.073 0.620 0.612 RESID 84 (E): -1.530 0.227 -0.893 -1.222 0.021 0.157 RESID 85 (A): 2.439 0.059 -0.187 -0.230 -0.544 0.266 DATA CS_STAT_INFO N RMS: 2.533 ppm Count: 81 Average Difference: 0.131 +/- 2.545 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 91 Average Difference: -0.094 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 1.033 ppm Count: 82 Average Difference: -0.211 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 0.822 ppm Count: 84 Average Difference: -0.241 +/- 0.791 ppm DATA CS_STAT_INFO CB RMS: 0.938 ppm Count: 77 Average Difference: -0.218 +/- 0.918 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 80 Average Difference: -0.133 +/- 0.482 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.280 4.280 4.495 -0.215 RESID 2 (A): C 173.689 173.689 177.421 -3.732 RESID 2 (A): CA 52.026 52.026 52.008 0.018 RESID 2 (A): CB 20.087 20.087 19.285 0.801 RESID 3 (T): N 117.470 117.470 120.087 -2.617 RESID 3 (T): HA 4.386 4.386 4.405 -0.019 RESID 3 (T): C 172.917 172.917 173.762 -0.845 RESID 3 (T): CA 62.723 62.723 61.031 1.692 RESID 3 (T): CB 69.857 69.857 68.774 1.083 RESID 3 (T): H 8.666 8.666 8.531 0.135 RESID 4 (L): N 124.455 124.455 127.831 -3.376 RESID 4 (L): HA 4.360 4.360 4.174 0.186 RESID 4 (L): C 177.201 177.201 177.269 -0.068 RESID 4 (L): CA 54.852 54.852 54.771 0.081 RESID 4 (L): CB 42.706 42.706 42.566 0.140 RESID 4 (L): H 8.154 8.154 8.035 0.119 RESID 5 (L): N 124.433 124.433 121.232 3.201 RESID 5 (L): HA 4.544 4.544 4.606 -0.062 RESID 5 (L): C 177.915 177.915 176.469 1.446 RESID 5 (L): CA 55.376 55.376 54.184 1.192 RESID 5 (L): CB 42.862 42.862 43.092 -0.230 RESID 5 (L): H 9.421 9.421 7.704 1.717 RESID 6 (T): N 114.654 114.654 109.093 5.561 RESID 6 (T): HA 4.795 4.795 4.600 0.195 RESID 6 (T): C 175.951 175.951 175.636 0.315 RESID 6 (T): CA 60.542 60.542 60.207 0.335 RESID 6 (T): CB 72.503 72.503 70.518 1.985 RESID 6 (T): H 9.044 9.044 8.133 0.911 RESID 7 (T): N 115.400 115.400 115.470 -0.070 RESID 7 (T): HA 3.865 3.865 4.184 -0.319 RESID 7 (T): C 176.562 176.562 176.440 0.122 RESID 7 (T): CA 67.278 67.278 66.161 1.117 RESID 7 (T): CB 68.436 68.436 68.224 0.212 RESID 7 (T): H 8.840 8.840 8.605 0.235 RESID 8 (D): N 119.982 119.982 120.955 -0.973 RESID 8 (D): HA 4.618 4.618 4.566 0.052 RESID 8 (D): C 178.508 178.508 178.046 0.462 RESID 8 (D): CA 57.797 57.797 58.257 -0.460 RESID 8 (D): CB 41.334 41.334 40.438 0.896 RESID 8 (D): H 8.239 8.239 8.602 -0.363 RESID 9 (D): N 120.252 120.252 120.732 -0.480 RESID 9 (D): HA 4.543 4.543 4.522 0.021 RESID 9 (D): C 179.377 179.377 178.212 1.165 RESID 9 (D): CA 57.690 57.690 57.003 0.687 RESID 9 (D): CB 41.697 41.697 41.320 0.377 RESID 9 (D): H 7.891 7.891 7.484 0.407 RESID 10 (L): N 121.161 121.161 121.104 0.057 RESID 10 (L): HA 4.205 4.205 4.054 0.151 RESID 10 (L): C 177.462 177.462 178.217 -0.755 RESID 10 (L): CA 57.960 57.960 58.255 -0.296 RESID 10 (L): CB 42.043 42.043 41.995 0.048 RESID 10 (L): H 8.047 8.047 8.188 -0.141 RESID 11 (R): N 119.706 119.706 118.819 0.887 RESID 11 (R): HA 3.551 3.551 3.646 -0.095 RESID 11 (R): C 177.728 177.728 178.453 -0.725 RESID 11 (R): CA 60.583 60.583 59.770 0.813 RESID 11 (R): CB 30.595 30.595 29.944 0.651 RESID 11 (R): H 8.827 8.827 7.999 0.828 RESID 12 (R): N 115.595 115.595 118.861 -3.266 RESID 12 (R): HA 4.028 4.028 4.050 -0.022 RESID 12 (R): C 178.374 178.374 178.451 -0.077 RESID 12 (R): CA 59.735 59.735 59.103 0.632 RESID 12 (R): CB 30.436 30.436 30.045 0.391 RESID 12 (R): H 8.017 8.017 7.661 0.356 RESID 13 (A): N 119.879 119.879 123.968 -4.089 RESID 13 (A): HA 4.376 4.376 4.083 0.293 RESID 13 (A): C 180.021 180.021 179.379 0.642 RESID 13 (A): CA 55.034 55.034 55.233 -0.199 RESID 13 (A): CB 18.637 18.637 18.448 0.189 RESID 13 (A): H 7.718 7.718 7.861 -0.143 RESID 14 (L): N 119.118 119.118 119.160 -0.042 RESID 14 (L): HA 4.370 4.370 4.066 0.304 RESID 14 (L): C 180.305 180.305 179.775 0.530 RESID 14 (L): CA 57.631 57.631 57.734 -0.103 RESID 14 (L): CB 41.789 41.789 40.727 1.062 RESID 14 (L): H 8.381 8.381 7.787 0.594 RESID 15 (V): N 120.187 120.187 119.170 1.017 RESID 15 (V): HA 3.923 3.923 3.629 0.294 RESID 15 (V): C 178.980 178.980 179.202 -0.222 RESID 15 (V): CA 65.976 65.976 66.325 -0.349 RESID 15 (V): CB 32.062 32.062 30.705 1.357 RESID 15 (V): H 8.465 8.465 8.239 0.226 RESID 16 (E): N 119.725 119.725 120.275 -0.550 RESID 16 (E): HA 4.206 4.206 4.027 0.179 RESID 16 (E): C 178.468 178.468 178.833 -0.365 RESID 16 (E): CA 58.858 58.858 59.497 -0.639 RESID 16 (E): CB 29.824 29.824 29.409 0.415 RESID 16 (E): H 8.244 8.244 8.555 -0.311 RESID 17 (S): N 113.737 113.737 113.919 -0.182 RESID 17 (S): HA 4.559 4.559 4.400 0.159 RESID 17 (S): C 174.220 174.220 174.029 0.191 RESID 17 (S): CA 59.836 59.836 60.038 -0.202 RESID 17 (S): CB 64.116 64.116 63.500 0.616 RESID 17 (S): H 7.801 7.801 8.215 -0.414 RESID 18 (A): N 123.111 123.111 121.717 1.394 RESID 18 (A): HA 4.358 4.358 4.804 -0.446 RESID 18 (A): C 178.204 178.204 178.489 -0.285 RESID 18 (A): CA 52.997 52.997 51.245 1.752 RESID 18 (A): CB 19.943 19.943 19.235 0.708 RESID 18 (A): H 7.840 7.840 7.417 0.423 RESID 19 (G): N 107.422 107.422 108.878 -1.456 RESID 19 (G): C 174.345 174.345 175.215 -0.870 RESID 19 (G): CA 45.614 45.614 47.290 -1.676 RESID 19 (G): H 8.241 8.241 7.808 0.433 RESID 20 (E): N 120.167 120.167 119.664 0.503 RESID 20 (E): HA 4.476 4.476 4.569 -0.093 RESID 20 (E): C 176.751 176.751 176.014 0.737 RESID 20 (E): CA 56.694 56.694 56.111 0.583 RESID 20 (E): CB 29.981 29.981 29.300 0.681 RESID 20 (E): H 8.465 8.465 8.399 0.066 RESID 21 (T): N 113.985 113.985 113.532 0.453 RESID 21 (T): HA 4.506 4.506 4.615 -0.109 RESID 21 (T): C 174.502 174.502 173.257 1.245 RESID 21 (T): CA 61.751 61.751 60.790 0.961 RESID 21 (T): CB 70.068 70.068 70.678 -0.610 RESID 21 (T): H 8.249 8.249 7.463 0.786 RESID 22 (D): N 122.104 122.104 119.296 2.808 RESID 22 (D): HA 4.724 4.724 4.719 0.005 RESID 22 (D): C 176.791 176.791 175.467 1.324 RESID 22 (D): CA 54.670 54.670 53.681 0.989 RESID 22 (D): CB 40.849 40.849 42.167 -1.318 RESID 22 (D): H 8.485 8.485 8.299 0.186 RESID 23 (G): N 109.344 109.344 111.680 -2.336 RESID 23 (G): C 174.744 174.744 174.312 0.432 RESID 23 (G): CA 45.807 45.807 45.981 -0.174 RESID 23 (G): H 8.489 8.489 8.601 -0.112 RESID 24 (T): N 115.594 115.594 114.509 1.085 RESID 24 (T): HA 4.332 4.332 4.451 -0.119 RESID 24 (T): C 174.200 174.200 172.584 1.616 RESID 24 (T): CA 62.961 62.961 61.622 1.339 RESID 24 (T): CB 69.827 69.827 69.893 -0.066 RESID 24 (T): H 8.106 8.106 7.849 0.257 RESID 25 (D): N 123.567 123.567 121.093 2.474 RESID 25 (D): HA 4.713 4.713 4.971 -0.258 RESID 25 (D): C 176.115 176.115 176.872 -0.757 RESID 25 (D): CA 54.341 54.341 53.146 1.195 RESID 25 (D): CB 40.939 40.939 42.011 -1.072 RESID 25 (D): H 8.590 8.590 8.347 0.243 RESID 26 (L): N 123.589 123.589 124.541 -0.952 RESID 26 (L): HA 4.361 4.361 4.405 -0.044 RESID 26 (L): C 176.463 176.463 178.389 -1.926 RESID 26 (L): CA 54.279 54.279 55.290 -1.011 RESID 26 (L): CB 41.150 41.150 42.490 -1.340 RESID 26 (L): H 8.448 8.448 8.499 -0.051 RESID 27 (S): N 115.188 115.188 113.589 1.599 RESID 27 (S): HA 4.320 4.320 4.005 0.315 RESID 27 (S): C 175.108 175.108 174.919 0.189 RESID 27 (S): CA 59.694 59.694 60.735 -1.041 RESID 27 (S): CB 64.214 64.214 62.342 1.872 RESID 27 (S): H 8.248 8.248 8.793 -0.545 RESID 28 (G): N 111.343 111.343 109.114 2.229 RESID 28 (G): C 174.255 174.255 173.176 1.079 RESID 28 (G): CA 45.416 45.416 45.575 -0.159 RESID 28 (G): H 8.568 8.568 8.542 0.026 RESID 29 (D): N 122.959 122.959 120.456 2.503 RESID 29 (D): HA 4.845 4.845 4.922 -0.077 RESID 29 (D): C 176.437 176.437 175.248 1.189 RESID 29 (D): CA 54.266 54.266 53.489 0.777 RESID 29 (D): CB 39.632 39.632 43.312 -3.680 RESID 29 (D): H 8.663 8.663 8.333 0.330 RESID 30 (F): N 121.956 121.956 113.535 8.421 RESID 30 (F): HA 4.723 4.723 4.610 0.113 RESID 30 (F): C 175.418 175.418 173.794 1.624 RESID 30 (F): CA 57.743 57.743 57.347 0.396 RESID 30 (F): CB 40.403 40.403 38.394 2.009 RESID 30 (F): H 8.048 8.048 7.914 0.134 RESID 31 (L): N 118.664 118.664 120.652 -1.988 RESID 31 (L): HA 3.323 3.323 3.810 -0.487 RESID 31 (L): C 176.455 176.455 177.639 -1.184 RESID 31 (L): CA 57.861 57.861 57.238 0.623 RESID 31 (L): CB 42.167 42.167 41.972 0.195 RESID 31 (L): H 7.525 7.525 8.446 -0.921 RESID 32 (D): N 111.809 111.809 117.785 -5.976 RESID 32 (D): HA 5.049 5.049 4.505 0.544 RESID 32 (D): C 175.876 175.876 175.920 -0.044 RESID 32 (D): CA 53.700 53.700 54.961 -1.261 RESID 32 (D): CB 41.780 41.780 40.735 1.045 RESID 32 (D): H 8.025 8.025 7.608 0.417 RESID 33 (L): N 122.121 122.121 119.168 2.953 RESID 33 (L): HA 4.333 4.333 4.312 0.021 RESID 33 (L): C 174.910 174.910 175.529 -0.619 RESID 33 (L): CA 54.333 54.333 54.629 -0.296 RESID 33 (L): CB 42.451 42.451 43.196 -0.744 RESID 33 (L): H 7.213 7.213 7.772 -0.559 RESID 34 (R): N 116.262 116.262 116.827 -0.565 RESID 34 (R): HA 4.731 4.731 4.342 0.389 RESID 34 (R): C 180.010 180.010 177.583 2.427 RESID 34 (R): CA 55.394 55.394 54.965 0.429 RESID 34 (R): CB 30.203 30.203 32.100 -1.897 RESID 34 (R): H 8.434 8.434 8.366 0.068 RESID 35 (F): N 122.494 122.494 120.705 1.789 RESID 35 (F): HA 4.368 4.368 4.227 0.141 RESID 35 (F): C 178.684 178.684 177.756 0.928 RESID 35 (F): CA 62.854 62.854 62.397 0.457 RESID 35 (F): CB 38.035 38.035 38.707 -0.672 RESID 35 (F): H 8.372 8.372 8.859 -0.487 RESID 36 (E): N 116.928 116.928 118.707 -1.779 RESID 36 (E): HA 4.359 4.359 4.490 -0.131 RESID 36 (E): C 178.439 178.439 178.876 -0.437 RESID 36 (E): CA 59.213 59.213 59.589 -0.376 RESID 36 (E): CB 29.371 29.371 28.567 0.804 RESID 36 (E): H 9.628 9.628 8.677 0.951 RESID 37 (D): N 118.437 118.437 119.209 -0.772 RESID 37 (D): HA 4.803 4.803 4.500 0.303 RESID 37 (D): C 177.830 177.830 177.414 0.416 RESID 37 (D): CA 56.451 56.451 56.229 0.222 RESID 37 (D): CB 41.326 41.326 40.748 0.578 RESID 37 (D): H 7.590 7.590 8.119 -0.529 RESID 38 (I): N 113.604 113.604 112.933 0.671 RESID 38 (I): HA 4.576 4.576 4.583 -0.007 RESID 38 (I): C 176.099 176.099 176.549 -0.450 RESID 38 (I): CA 62.157 62.157 60.789 1.368 RESID 38 (I): CB 38.774 38.774 37.548 1.226 RESID 38 (I): H 7.705 7.705 7.494 0.211 RESID 39 (G): N 106.766 106.766 108.155 -1.389 RESID 39 (G): C 176.099 176.099 173.936 2.163 RESID 39 (G): CA 46.338 46.338 45.374 0.964 RESID 39 (G): H 7.736 7.736 7.682 0.054 RESID 40 (Y): N 121.301 121.301 120.511 0.790 RESID 40 (Y): HA 4.587 4.587 4.749 -0.162 RESID 40 (Y): C 174.516 174.516 174.973 -0.457 RESID 40 (Y): CA 58.402 58.402 57.306 1.096 RESID 40 (Y): CB 40.246 40.246 40.029 0.217 RESID 40 (Y): H 7.985 7.985 8.234 -0.249 RESID 41 (D): N 123.242 123.242 123.987 -0.745 RESID 41 (D): HA 4.748 4.748 4.540 0.208 RESID 41 (D): C 175.766 175.766 176.630 -0.864 RESID 41 (D): CA 52.574 52.574 56.150 -3.576 RESID 41 (D): CB 41.752 41.752 40.838 0.914 RESID 41 (D): H 8.032 8.032 8.741 -0.709 RESID 42 (S): N 114.147 114.147 112.729 1.418 RESID 42 (S): HA 4.203 4.203 4.412 -0.209 RESID 42 (S): C 175.951 175.951 175.811 0.140 RESID 42 (S): CA 60.495 60.495 58.585 1.910 RESID 42 (S): CB 65.773 65.773 63.131 2.642 RESID 43 (L): N 124.030 124.030 125.033 -1.003 RESID 43 (L): HA 4.253 4.253 4.003 0.250 RESID 43 (L): C 178.993 178.993 177.614 1.379 RESID 43 (L): CA 58.450 58.450 57.724 0.726 RESID 43 (L): CB 41.124 41.124 42.018 -0.894 RESID 43 (L): H 7.823 7.823 8.205 -0.382 RESID 44 (A): N 123.003 123.003 120.096 2.907 RESID 44 (A): HA 4.292 4.292 4.126 0.166 RESID 44 (A): C 181.850 181.850 179.775 2.075 RESID 44 (A): CA 55.114 55.114 54.675 0.439 RESID 44 (A): CB 18.739 18.739 18.222 0.517 RESID 44 (A): H 8.122 8.122 8.729 -0.607 RESID 45 (L): N 120.894 120.894 120.287 0.607 RESID 45 (L): HA 3.889 3.889 4.153 -0.264 RESID 45 (L): C 178.320 178.320 178.387 -0.067 RESID 45 (L): CA 58.231 58.231 57.040 1.191 RESID 45 (L): CB 41.328 41.328 42.086 -0.758 RESID 45 (L): H 8.399 8.399 7.881 0.518 RESID 46 (M): N 119.837 119.837 118.069 1.768 RESID 46 (M): HA 4.195 4.195 3.920 0.275 RESID 46 (M): C 179.596 179.596 178.346 1.250 RESID 46 (M): CA 58.925 58.925 59.595 -0.670 RESID 46 (M): CB 32.262 32.262 32.123 0.139 RESID 46 (M): H 8.240 8.240 8.245 -0.005 RESID 47 (E): N 120.516 120.516 118.420 2.096 RESID 47 (E): HA 4.196 4.196 4.073 0.123 RESID 47 (E): C 179.213 179.213 179.372 -0.159 RESID 47 (E): CA 59.435 59.435 59.433 0.002 RESID 47 (E): CB 29.094 29.094 28.991 0.103 RESID 47 (E): H 8.460 8.460 8.044 0.416 RESID 48 (T): N 118.558 118.558 116.594 1.964 RESID 48 (T): HA 3.939 3.939 4.111 -0.172 RESID 48 (T): C 176.261 176.261 176.339 -0.078 RESID 48 (T): CA 67.890 67.890 66.429 1.461 RESID 48 (T): CB 68.201 68.201 68.529 -0.329 RESID 48 (T): H 8.292 8.292 7.452 0.840 RESID 49 (A): N 123.758 123.758 123.369 0.389 RESID 49 (A): HA 3.923 3.923 4.099 -0.176 RESID 49 (A): C 178.716 178.716 179.258 -0.542 RESID 49 (A): CA 56.172 56.172 54.984 1.188 RESID 49 (A): CB 17.592 17.592 18.130 -0.538 RESID 49 (A): H 8.701 8.701 7.884 0.817 RESID 50 (A): N 119.554 119.554 121.381 -1.827 RESID 50 (A): HA 4.260 4.260 4.394 -0.134 RESID 50 (A): C 181.260 181.260 179.522 1.738 RESID 50 (A): CA 55.470 55.470 54.465 1.005 RESID 50 (A): CB 18.200 18.200 18.451 -0.251 RESID 50 (A): H 8.186 8.186 8.550 -0.364 RESID 51 (R): N 119.700 119.700 119.113 0.587 RESID 51 (R): HA 4.238 4.238 4.053 0.185 RESID 51 (R): C 179.596 179.596 178.674 0.922 RESID 51 (R): CA 59.234 59.234 59.069 0.165 RESID 51 (R): CB 30.561 30.561 29.982 0.579 RESID 51 (R): H 8.148 8.148 8.101 0.047 RESID 52 (L): N 120.257 120.257 119.063 1.194 RESID 52 (L): HA 4.313 4.313 4.214 0.099 RESID 52 (L): C 179.220 179.220 178.938 0.282 RESID 52 (L): CA 58.230 58.230 57.625 0.605 RESID 52 (L): CB 42.589 42.589 41.795 0.794 RESID 52 (L): H 8.461 8.461 7.721 0.740 RESID 53 (E): N 119.122 119.122 120.581 -1.459 RESID 53 (E): HA 4.114 4.114 3.969 0.145 RESID 53 (E): C 179.290 179.290 179.475 -0.185 RESID 53 (E): CA 60.110 60.110 60.047 0.063 RESID 53 (E): CB 29.130 29.130 29.420 -0.290 RESID 53 (E): H 8.879 8.879 8.432 0.447 RESID 54 (S): N 112.922 112.922 113.175 -0.253 RESID 54 (S): HA 4.382 4.382 4.302 0.080 RESID 54 (S): C 176.971 176.971 175.349 1.622 RESID 54 (S): CA 61.234 61.234 61.472 -0.238 RESID 54 (S): CB 63.087 63.087 63.183 -0.096 RESID 54 (S): H 8.072 8.072 8.359 -0.287 RESID 55 (R): N 120.579 120.579 119.736 0.843 RESID 55 (R): HA 4.093 4.093 4.150 -0.057 RESID 55 (R): C 177.858 177.858 177.283 0.575 RESID 55 (R): CA 58.856 58.856 58.053 0.803 RESID 55 (R): CB 30.834 30.834 30.569 0.265 RESID 55 (R): H 8.170 8.170 7.438 0.732 RESID 56 (Y): N 113.335 113.335 115.877 -2.542 RESID 56 (Y): HA 4.696 4.696 4.551 0.145 RESID 56 (Y): C 175.981 175.981 175.771 0.210 RESID 56 (Y): CA 58.944 58.944 58.108 0.836 RESID 56 (Y): CB 39.341 39.341 39.375 -0.034 RESID 56 (Y): H 8.063 8.063 8.100 -0.037 RESID 57 (G): N 109.507 109.507 108.656 0.851 RESID 57 (G): C 174.616 174.616 174.056 0.560 RESID 57 (G): CA 47.315 47.315 45.139 2.176 RESID 57 (G): H 7.946 7.946 8.063 -0.117 RESID 58 (V): N 112.695 112.695 115.290 -2.595 RESID 58 (V): HA 4.648 4.648 4.837 -0.189 RESID 58 (V): C 174.098 174.098 173.879 0.219 RESID 58 (V): CA 59.427 59.427 59.789 -0.362 RESID 58 (V): CB 34.672 34.672 33.878 0.794 RESID 58 (V): H 7.500 7.500 7.738 -0.238 RESID 59 (S): N 117.143 117.143 114.735 2.408 RESID 59 (S): HA 4.812 4.812 5.025 -0.213 RESID 59 (S): C 173.610 173.610 173.408 0.202 RESID 59 (S): CA 56.928 56.928 56.983 -0.055 RESID 59 (S): CB 64.255 64.255 64.985 -0.730 RESID 59 (S): H 8.480 8.480 8.154 0.326 RESID 60 (I): N 125.672 125.672 127.088 -1.416 RESID 60 (I): HA 4.594 4.594 4.538 0.056 RESID 60 (I): CA 57.845 57.845 56.988 0.857 RESID 60 (I): CB 39.892 39.892 37.831 2.061 RESID 60 (I): H 8.243 8.243 8.942 -0.699 RESID 61 (P): HA 4.542 4.542 4.581 -0.039 RESID 61 (P): C 177.212 177.212 177.392 -0.180 RESID 61 (P): CA 63.301 63.301 62.435 0.866 RESID 61 (P): CB 32.700 32.700 32.550 0.150 RESID 62 (D): N 122.080 122.080 124.619 -2.539 RESID 62 (D): HA 4.447 4.447 4.136 0.311 RESID 62 (D): C 177.266 177.266 177.721 -0.455 RESID 62 (D): CA 56.794 56.794 58.136 -1.342 RESID 62 (D): CB 40.598 40.598 40.927 -0.329 RESID 62 (D): H 8.739 8.739 8.837 -0.098 RESID 63 (D): N 116.637 116.637 118.127 -1.490 RESID 63 (D): HA 4.536 4.536 4.419 0.117 RESID 63 (D): C 177.138 177.138 178.495 -1.357 RESID 63 (D): CA 54.719 54.719 56.892 -2.173 RESID 63 (D): CB 39.679 39.679 40.482 -0.803 RESID 63 (D): H 8.542 8.542 8.801 -0.259 RESID 64 (V): N 118.521 118.521 119.838 -1.317 RESID 64 (V): HA 3.885 3.885 3.866 0.019 RESID 64 (V): C 177.138 177.138 177.311 -0.173 RESID 64 (V): CA 64.438 64.438 65.054 -0.616 RESID 64 (V): CB 32.334 32.334 31.672 0.662 RESID 64 (V): H 7.442 7.442 7.530 -0.088 RESID 65 (A): N 122.937 122.937 123.250 -0.313 RESID 65 (A): HA 4.019 4.019 4.161 -0.142 RESID 65 (A): C 178.120 178.120 179.163 -1.043 RESID 65 (A): CA 54.601 54.601 54.929 -0.328 RESID 65 (A): CB 18.562 18.562 18.381 0.181 RESID 65 (A): H 8.178 8.178 7.816 0.362 RESID 66 (G): N 102.206 102.206 103.900 -1.694 RESID 66 (G): C 174.236 174.236 174.020 0.216 RESID 66 (G): CA 45.774 45.774 44.856 0.918 RESID 66 (G): H 8.044 8.044 7.851 0.193 RESID 67 (R): N 117.369 117.369 119.193 -1.824 RESID 67 (R): HA 4.598 4.598 4.507 0.091 RESID 67 (R): C 176.280 176.280 176.105 0.175 RESID 67 (R): CA 55.833 55.833 55.673 0.160 RESID 67 (R): CB 31.786 31.786 31.080 0.706 RESID 67 (R): H 7.648 7.648 8.018 -0.370 RESID 68 (V): N 116.597 116.597 116.304 0.293 RESID 68 (V): HA 4.430 4.430 4.385 0.045 RESID 68 (V): C 175.025 175.025 174.363 0.662 RESID 68 (V): CA 61.764 61.764 60.825 0.939 RESID 68 (V): CB 33.350 33.350 33.290 0.060 RESID 68 (V): H 7.545 7.545 7.364 0.181 RESID 69 (D): N 120.888 120.888 118.516 2.372 RESID 69 (D): HA 5.290 5.290 5.113 0.177 RESID 69 (D): C 176.162 176.162 175.376 0.786 RESID 69 (D): CA 55.378 55.378 55.428 -0.050 RESID 69 (D): CB 43.861 43.861 44.919 -1.058 RESID 69 (D): H 9.059 9.059 9.287 -0.228 RESID 70 (T): N 108.220 108.220 111.871 -3.651 RESID 70 (T): HA 4.946 4.946 4.645 0.301 RESID 70 (T): CA 57.688 57.688 58.357 -0.669 RESID 70 (T): CB 71.200 71.200 70.529 0.671 RESID 70 (T): H 7.454 7.454 8.590 -1.136 RESID 71 (P): HA 4.223 4.223 4.292 -0.069 RESID 71 (P): C 177.322 177.322 177.842 -0.520 RESID 71 (P): CA 65.754 65.754 65.309 0.445 RESID 71 (P): CB 32.774 32.774 31.571 1.203 RESID 72 (R): N 117.563 117.563 118.335 -0.772 RESID 72 (R): HA 3.609 3.609 3.808 -0.199 RESID 72 (R): C 177.718 177.718 178.190 -0.472 RESID 72 (R): CA 60.156 60.156 59.659 0.497 RESID 72 (R): CB 30.532 30.532 30.046 0.486 RESID 72 (R): H 9.024 9.024 7.652 1.372 RESID 73 (E): N 116.378 116.378 118.563 -2.185 RESID 73 (E): HA 4.237 4.237 4.153 0.084 RESID 73 (E): C 179.996 179.996 178.876 1.120 RESID 73 (E): CA 58.893 58.893 58.483 0.411 RESID 73 (E): CB 29.721 29.721 29.538 0.183 RESID 73 (E): H 7.831 7.831 7.690 0.141 RESID 74 (L): N 120.607 120.607 121.992 -1.385 RESID 74 (L): HA 4.272 4.272 4.098 0.174 RESID 74 (L): C 177.033 177.033 178.370 -1.337 RESID 74 (L): CA 58.208 58.208 57.775 0.433 RESID 74 (L): CB 42.252 42.252 42.242 0.010 RESID 74 (L): H 7.764 7.764 7.454 0.310 RESID 75 (L): N 120.986 120.986 119.884 1.102 RESID 75 (L): HA 3.882 3.882 3.867 0.015 RESID 75 (L): C 178.091 178.091 177.764 0.327 RESID 75 (L): CA 58.433 58.433 58.366 0.067 RESID 75 (L): CB 42.313 42.313 41.501 0.812 RESID 75 (L): H 8.725 8.725 8.258 0.467 RESID 76 (D): N 117.485 117.485 119.395 -1.910 RESID 76 (D): HA 4.473 4.473 4.277 0.196 RESID 76 (D): C 179.996 179.996 178.541 1.455 RESID 76 (D): CA 57.337 57.337 57.645 -0.308 RESID 76 (D): CB 39.834 39.834 40.969 -1.135 RESID 76 (D): H 8.664 8.664 7.605 1.059 RESID 77 (L): N 122.846 122.846 121.344 1.502 RESID 77 (L): HA 4.275 4.275 4.041 0.234 RESID 77 (L): C 179.837 179.837 178.920 0.917 RESID 77 (L): CA 58.235 58.235 57.788 0.447 RESID 77 (L): CB 42.736 42.736 41.922 0.814 RESID 77 (L): H 7.977 7.977 7.758 0.219 RESID 78 (I): N 119.793 119.793 119.174 0.619 RESID 78 (I): HA 3.740 3.740 3.594 0.146 RESID 78 (I): C 177.681 177.681 178.143 -0.462 RESID 78 (I): CA 64.715 64.715 64.263 0.452 RESID 78 (I): CB 37.440 37.440 36.451 0.989 RESID 78 (I): H 8.303 8.303 7.829 0.474 RESID 79 (N): N 107.820 107.820 118.615 -10.795 RESID 79 (N): HA 4.900 4.900 4.315 0.585 RESID 79 (N): C 179.380 179.380 178.071 1.309 RESID 79 (N): CA 55.417 55.417 56.218 -0.801 RESID 79 (N): CB 37.201 37.201 38.486 -1.285 RESID 79 (N): H 8.873 8.873 8.261 0.612 RESID 80 (G): N 109.976 109.976 107.183 2.793 RESID 80 (G): C 175.704 175.704 175.920 -0.216 RESID 80 (G): CA 47.052 47.052 46.688 0.364 RESID 80 (G): H 8.383 8.383 8.497 -0.114 RESID 81 (A): N 124.020 124.020 125.299 -1.279 RESID 81 (A): HA 4.452 4.452 4.132 0.320 RESID 81 (A): C 180.467 180.467 180.062 0.405 RESID 81 (A): CA 54.255 54.255 54.435 -0.180 RESID 81 (A): CB 18.615 18.615 18.285 0.330 RESID 81 (A): H 7.620 7.620 7.701 -0.081 RESID 82 (L): N 119.821 119.821 118.630 1.191 RESID 82 (L): HA 4.223 4.223 3.938 0.285 RESID 82 (L): C 178.768 178.768 178.149 0.619 RESID 82 (L): CA 56.948 56.948 57.489 -0.541 RESID 82 (L): CB 42.595 42.595 41.555 1.040 RESID 82 (L): H 8.273 8.273 8.003 0.270 RESID 83 (A): N 121.346 121.346 119.560 1.786 RESID 83 (A): HA 4.283 4.283 4.240 0.043 RESID 83 (A): C 178.632 178.632 178.449 0.183 RESID 83 (A): CA 53.920 53.920 53.874 0.046 RESID 83 (A): CB 18.994 18.994 18.230 0.764 RESID 83 (A): H 7.964 7.964 7.687 0.277 RESID 84 (E): N 117.086 117.086 118.822 -1.736 RESID 84 (E): HA 4.382 4.382 4.265 0.117 RESID 84 (E): C 176.261 176.261 177.141 -0.880 RESID 84 (E): CA 56.611 56.611 57.098 -0.487 RESID 84 (E): CB 29.936 29.936 29.967 -0.031 RESID 84 (E): H 7.761 7.761 7.949 -0.188 RESID 85 (A): N 124.161 124.161 121.842 2.319 RESID 85 (A): HA 4.489 4.489 4.359 0.130 RESID 85 (A): C 176.530 176.530 177.138 -0.608 RESID 85 (A): CA 52.626 52.626 51.985 0.641 RESID 85 (A): CB 19.492 19.492 19.720 -0.228 RESID 85 (A): H 7.840 7.840 7.340 0.500 N HA C CA CB H RESID 3 (T): -2.617 -0.019 -0.845 1.692 1.083 0.135 RESID 4 (L): -3.376 0.186 -0.068 0.081 0.140 0.119 RESID 5 (L): 3.201 -0.062 1.446 1.192 -0.230 1.717 RESID 6 (T): 5.561 0.195 0.315 0.335 1.985 0.911 RESID 7 (T): -0.070 -0.319 0.122 1.117 0.212 0.235 RESID 8 (D): -0.973 0.052 0.462 -0.460 0.896 -0.363 RESID 9 (D): -0.480 0.021 1.165 0.687 0.377 0.407 RESID 10 (L): 0.057 0.151 -0.755 -0.296 0.048 -0.141 RESID 11 (R): 0.887 -0.095 -0.725 0.813 0.651 0.828 RESID 12 (R): -3.266 -0.022 -0.077 0.632 0.391 0.356 RESID 13 (A): -4.089 0.293 0.642 -0.199 0.189 -0.143 RESID 14 (L): -0.042 0.304 0.530 -0.103 1.062 0.594 RESID 15 (V): 1.017 0.294 -0.222 -0.349 1.357 0.226 RESID 16 (E): -0.550 0.179 -0.365 -0.639 0.415 -0.311 RESID 17 (S): -0.182 0.159 0.191 -0.202 0.616 -0.414 RESID 18 (A): 1.394 -0.446 -0.285 1.752 0.708 0.423 RESID 19 (G): -1.456 ----- -0.870 -1.676 ----- 0.433 RESID 20 (E): 0.503 -0.093 0.737 0.583 0.681 0.066 RESID 21 (T): 0.453 -0.109 1.245 0.961 -0.610 0.786 RESID 22 (D): 2.808 0.005 1.324 0.989 -1.318 0.186 RESID 23 (G): -2.336 ----- 0.432 -0.174 ----- -0.112 RESID 24 (T): 1.085 -0.119 1.616 1.339 -0.066 0.257 RESID 25 (D): 2.474 -0.258 -0.757 1.195 -1.072 0.243 RESID 26 (L): -0.952 -0.044 -1.926 -1.011 -1.340 -0.051 RESID 27 (S): 1.599 0.315 0.189 -1.041 1.872 -0.545 RESID 28 (G): 2.229 ----- 1.079 -0.159 ----- 0.026 RESID 29 (D): 2.503 -0.077 1.189 0.777 -3.680 0.330 RESID 30 (F): 8.421 0.113 1.624 0.396 2.009 0.134 RESID 31 (L): -1.988 -0.487 -1.184 0.623 0.195 -0.921 RESID 32 (D): -5.976 0.544 -0.044 -1.261 1.045 0.417 RESID 33 (L): 2.953 0.021 -0.619 -0.296 -0.744 -0.559 RESID 34 (R): -0.565 0.389 2.427 0.429 -1.897 0.068 RESID 35 (F): 1.789 0.141 0.928 0.457 -0.672 -0.487 RESID 36 (E): -1.779 -0.131 -0.437 -0.376 0.804 0.951 RESID 37 (D): -0.772 0.303 0.416 0.222 0.578 -0.529 RESID 38 (I): 0.671 -0.007 -0.450 1.368 1.226 0.211 RESID 39 (G): -1.389 ----- 2.163 0.964 ----- 0.054 RESID 40 (Y): 0.790 -0.162 -0.457 1.096 0.217 -0.249 RESID 41 (D): -0.745 0.208 -0.864 -3.576 0.914 -0.709 RESID 42 (S): 1.418 -0.209 0.140 1.910 2.642 ----- RESID 43 (L): -1.003 0.250 1.379 0.726 -0.894 -0.382 RESID 44 (A): 2.907 0.166 2.075 0.439 0.517 -0.607 RESID 45 (L): 0.607 -0.264 -0.067 1.191 -0.758 0.518 RESID 46 (M): 1.768 0.275 1.250 -0.670 0.139 -0.005 RESID 47 (E): 2.096 0.123 -0.159 0.002 0.103 0.416 RESID 48 (T): 1.964 -0.172 -0.078 1.461 -0.329 0.840 RESID 49 (A): 0.389 -0.176 -0.542 1.188 -0.538 0.817 RESID 50 (A): -1.827 -0.134 1.738 1.005 -0.251 -0.364 RESID 51 (R): 0.587 0.185 0.922 0.165 0.579 0.047 RESID 52 (L): 1.194 0.099 0.282 0.605 0.794 0.740 RESID 53 (E): -1.459 0.145 -0.185 0.063 -0.290 0.447 RESID 54 (S): -0.253 0.080 1.622 -0.238 -0.096 -0.287 RESID 55 (R): 0.843 -0.057 0.575 0.803 0.265 0.732 RESID 56 (Y): -2.542 0.145 0.210 0.836 -0.034 -0.037 RESID 57 (G): 0.851 ----- 0.560 2.176 ----- -0.117 RESID 58 (V): -2.595 -0.189 0.219 -0.362 0.794 -0.238 RESID 59 (S): 2.408 -0.213 0.202 -0.055 -0.730 0.326 RESID 60 (I): -1.416 0.056 ----- 0.857 2.061 -0.699 RESID 61 (P): ----- -0.039 -0.180 0.866 0.150 ----- RESID 62 (D): -2.539 0.311 -0.455 -1.342 -0.329 -0.098 RESID 63 (D): -1.490 0.117 -1.357 -2.173 -0.803 -0.259 RESID 64 (V): -1.317 0.019 -0.173 -0.616 0.662 -0.088 RESID 65 (A): -0.313 -0.142 -1.043 -0.328 0.181 0.362 RESID 66 (G): -1.694 ----- 0.216 0.918 ----- 0.193 RESID 67 (R): -1.824 0.091 0.175 0.160 0.706 -0.370 RESID 68 (V): 0.293 0.045 0.662 0.939 0.060 0.181 RESID 69 (D): 2.372 0.177 0.786 -0.050 -1.058 -0.228 RESID 70 (T): -3.651 0.301 ----- -0.669 0.671 -1.136 RESID 71 (P): ----- -0.069 -0.520 0.445 1.203 ----- RESID 72 (R): -0.772 -0.199 -0.472 0.497 0.486 1.372 RESID 73 (E): -2.185 0.084 1.120 0.411 0.183 0.141 RESID 74 (L): -1.385 0.174 -1.337 0.433 0.010 0.310 RESID 75 (L): 1.102 0.015 0.327 0.067 0.812 0.467 RESID 76 (D): -1.910 0.196 1.455 -0.308 -1.135 1.059 RESID 77 (L): 1.502 0.234 0.917 0.447 0.814 0.219 RESID 78 (I): 0.619 0.146 -0.462 0.452 0.989 0.474 RESID 79 (N): -10.795 0.585 1.309 -0.801 -1.285 0.612 RESID 80 (G): 2.793 ----- -0.216 0.364 ----- -0.114 RESID 81 (A): -1.279 0.320 0.405 -0.180 0.330 -0.081 RESID 82 (L): 1.191 0.285 0.619 -0.541 1.040 0.270 RESID 83 (A): 1.786 0.043 0.183 0.046 0.764 0.277 RESID 84 (E): -1.736 0.117 -0.880 -0.487 -0.031 -0.188 RESID 85 (A): 2.319 0.130 -0.608 0.641 -0.228 0.500 DATA CS_STAT_INFO N RMS: 2.491 ppm Count: 81 Average Difference: 0.076 +/- 2.506 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 91 Average Difference: -0.080 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 1.002 ppm Count: 82 Average Difference: -0.197 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 0.932 ppm Count: 84 Average Difference: -0.228 +/- 0.909 ppm DATA CS_STAT_INFO CB RMS: 0.986 ppm Count: 77 Average Difference: -0.221 +/- 0.968 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 80 Average Difference: -0.133 +/- 0.502 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.280 4.280 4.643 -0.363 RESID 2 (A): C 173.689 173.689 176.487 -2.798 RESID 2 (A): CA 52.026 52.026 51.759 0.267 RESID 2 (A): CB 20.087 20.087 21.235 -1.148 RESID 3 (T): N 117.470 117.470 115.869 1.601 RESID 3 (T): HA 4.386 4.386 4.337 0.049 RESID 3 (T): C 172.917 172.917 173.143 -0.226 RESID 3 (T): CA 62.723 62.723 62.333 0.390 RESID 3 (T): CB 69.857 69.857 68.872 0.985 RESID 3 (T): H 8.666 8.666 8.257 0.409 RESID 4 (L): N 124.455 124.455 127.145 -2.690 RESID 4 (L): HA 4.360 4.360 4.255 0.105 RESID 4 (L): C 177.201 177.201 176.939 0.262 RESID 4 (L): CA 54.852 54.852 54.167 0.685 RESID 4 (L): CB 42.706 42.706 41.287 1.419 RESID 4 (L): H 8.154 8.154 8.206 -0.052 RESID 5 (L): N 124.433 124.433 122.887 1.546 RESID 5 (L): HA 4.544 4.544 4.303 0.241 RESID 5 (L): C 177.915 177.915 176.584 1.331 RESID 5 (L): CA 55.376 55.376 55.018 0.358 RESID 5 (L): CB 42.862 42.862 42.377 0.485 RESID 5 (L): H 9.421 9.421 7.838 1.583 RESID 6 (T): N 114.654 114.654 110.966 3.688 RESID 6 (T): HA 4.795 4.795 4.606 0.189 RESID 6 (T): C 175.951 175.951 175.900 0.051 RESID 6 (T): CA 60.542 60.542 60.271 0.271 RESID 6 (T): CB 72.503 72.503 70.452 2.051 RESID 6 (T): H 9.044 9.044 9.379 -0.335 RESID 7 (T): N 115.400 115.400 114.193 1.207 RESID 7 (T): HA 3.865 3.865 4.227 -0.362 RESID 7 (T): C 176.562 176.562 176.168 0.394 RESID 7 (T): CA 67.278 67.278 66.246 1.032 RESID 7 (T): CB 68.436 68.436 68.173 0.263 RESID 7 (T): H 8.840 8.840 8.509 0.331 RESID 8 (D): N 119.982 119.982 121.909 -1.927 RESID 8 (D): HA 4.618 4.618 4.484 0.134 RESID 8 (D): C 178.508 178.508 177.885 0.623 RESID 8 (D): CA 57.797 57.797 58.723 -0.926 RESID 8 (D): CB 41.334 41.334 40.472 0.862 RESID 8 (D): H 8.239 8.239 7.865 0.374 RESID 9 (D): N 120.252 120.252 120.571 -0.319 RESID 9 (D): HA 4.543 4.543 4.461 0.082 RESID 9 (D): C 179.377 179.377 178.523 0.854 RESID 9 (D): CA 57.690 57.690 57.441 0.249 RESID 9 (D): CB 41.697 41.697 41.058 0.639 RESID 9 (D): H 7.891 7.891 7.572 0.319 RESID 10 (L): N 121.161 121.161 121.744 -0.583 RESID 10 (L): HA 4.205 4.205 4.101 0.104 RESID 10 (L): C 177.462 177.462 178.179 -0.717 RESID 10 (L): CA 57.960 57.960 58.100 -0.140 RESID 10 (L): CB 42.043 42.043 42.027 0.016 RESID 10 (L): H 8.047 8.047 7.966 0.081 RESID 11 (R): N 119.706 119.706 118.596 1.110 RESID 11 (R): HA 3.551 3.551 3.689 -0.138 RESID 11 (R): C 177.728 177.728 178.508 -0.780 RESID 11 (R): CA 60.583 60.583 59.635 0.948 RESID 11 (R): CB 30.595 30.595 30.007 0.588 RESID 11 (R): H 8.827 8.827 8.446 0.381 RESID 12 (R): N 115.595 115.595 118.977 -3.382 RESID 12 (R): HA 4.028 4.028 4.034 -0.006 RESID 12 (R): C 178.374 178.374 178.632 -0.258 RESID 12 (R): CA 59.735 59.735 59.121 0.614 RESID 12 (R): CB 30.436 30.436 30.143 0.293 RESID 12 (R): H 8.017 8.017 7.758 0.259 RESID 13 (A): N 119.879 119.879 122.547 -2.668 RESID 13 (A): HA 4.376 4.376 4.444 -0.068 RESID 13 (A): C 180.021 180.021 179.695 0.326 RESID 13 (A): CA 55.034 55.034 54.692 0.342 RESID 13 (A): CB 18.637 18.637 18.617 0.020 RESID 13 (A): H 7.718 7.718 8.159 -0.441 RESID 14 (L): N 119.118 119.118 119.945 -0.827 RESID 14 (L): HA 4.370 4.370 4.139 0.231 RESID 14 (L): C 180.305 180.305 178.916 1.389 RESID 14 (L): CA 57.631 57.631 57.837 -0.206 RESID 14 (L): CB 41.789 41.789 42.009 -0.220 RESID 14 (L): H 8.381 8.381 7.752 0.629 RESID 15 (V): N 120.187 120.187 118.906 1.281 RESID 15 (V): HA 3.923 3.923 3.714 0.209 RESID 15 (V): C 178.980 178.980 178.332 0.648 RESID 15 (V): CA 65.976 65.976 66.728 -0.752 RESID 15 (V): CB 32.062 32.062 31.513 0.549 RESID 15 (V): H 8.465 8.465 7.515 0.950 RESID 16 (E): N 119.725 119.725 119.634 0.091 RESID 16 (E): HA 4.206 4.206 3.966 0.240 RESID 16 (E): C 178.468 178.468 178.993 -0.525 RESID 16 (E): CA 58.858 58.858 59.338 -0.480 RESID 16 (E): CB 29.824 29.824 29.342 0.482 RESID 16 (E): H 8.244 8.244 7.782 0.462 RESID 17 (S): N 113.737 113.737 114.653 -0.916 RESID 17 (S): HA 4.559 4.559 4.261 0.298 RESID 17 (S): C 174.220 174.220 175.695 -1.475 RESID 17 (S): CA 59.836 59.836 60.609 -0.773 RESID 17 (S): CB 64.116 64.116 62.999 1.117 RESID 17 (S): H 7.801 7.801 7.914 -0.113 RESID 18 (A): N 123.111 123.111 122.113 0.998 RESID 18 (A): HA 4.358 4.358 4.157 0.201 RESID 18 (A): C 178.204 178.204 178.381 -0.177 RESID 18 (A): CA 52.997 52.997 53.011 -0.014 RESID 18 (A): CB 19.943 19.943 19.102 0.841 RESID 18 (A): H 7.840 7.840 7.909 -0.069 RESID 19 (G): N 107.422 107.422 108.163 -0.741 RESID 19 (G): C 174.345 174.345 174.494 -0.149 RESID 19 (G): CA 45.614 45.614 45.779 -0.165 RESID 19 (G): H 8.241 8.241 8.346 -0.105 RESID 20 (E): N 120.167 120.167 119.585 0.582 RESID 20 (E): HA 4.476 4.476 4.378 0.098 RESID 20 (E): C 176.751 176.751 176.560 0.191 RESID 20 (E): CA 56.694 56.694 55.700 0.994 RESID 20 (E): CB 29.981 29.981 30.729 -0.748 RESID 20 (E): H 8.465 8.465 8.023 0.442 RESID 21 (T): N 113.985 113.985 115.511 -1.526 RESID 21 (T): HA 4.506 4.506 4.206 0.300 RESID 21 (T): C 174.502 174.502 174.455 0.047 RESID 21 (T): CA 61.751 61.751 62.848 -1.097 RESID 21 (T): CB 70.068 70.068 68.271 1.797 RESID 21 (T): H 8.249 8.249 8.582 -0.333 RESID 22 (D): N 122.104 122.104 120.613 1.491 RESID 22 (D): HA 4.724 4.724 4.217 0.507 RESID 22 (D): C 176.791 176.791 176.519 0.272 RESID 22 (D): CA 54.670 54.670 55.486 -0.816 RESID 22 (D): CB 40.849 40.849 38.861 1.988 RESID 22 (D): H 8.485 8.485 8.357 0.128 RESID 23 (G): N 109.344 109.344 107.302 2.042 RESID 23 (G): C 174.744 174.744 174.707 0.037 RESID 23 (G): CA 45.807 45.807 46.664 -0.857 RESID 23 (G): H 8.489 8.489 8.346 0.143 RESID 24 (T): N 115.594 115.594 112.015 3.579 RESID 24 (T): HA 4.332 4.332 4.443 -0.111 RESID 24 (T): C 174.200 174.200 172.435 1.765 RESID 24 (T): CA 62.961 62.961 61.533 1.428 RESID 24 (T): CB 69.827 69.827 69.902 -0.075 RESID 24 (T): H 8.106 8.106 7.626 0.480 RESID 25 (D): N 123.567 123.567 119.821 3.746 RESID 25 (D): HA 4.713 4.713 4.826 -0.113 RESID 25 (D): C 176.115 176.115 175.414 0.701 RESID 25 (D): CA 54.341 54.341 53.744 0.597 RESID 25 (D): CB 40.939 40.939 42.289 -1.350 RESID 25 (D): H 8.590 8.590 8.233 0.357 RESID 26 (L): N 123.589 123.589 123.782 -0.193 RESID 26 (L): HA 4.361 4.361 4.681 -0.320 RESID 26 (L): C 176.463 176.463 177.128 -0.665 RESID 26 (L): CA 54.279 54.279 53.732 0.547 RESID 26 (L): CB 41.150 41.150 40.521 0.629 RESID 26 (L): H 8.448 8.448 8.335 0.113 RESID 27 (S): N 115.188 115.188 117.012 -1.824 RESID 27 (S): HA 4.320 4.320 4.365 -0.045 RESID 27 (S): C 175.108 175.108 175.894 -0.786 RESID 27 (S): CA 59.694 59.694 60.188 -0.494 RESID 27 (S): CB 64.214 64.214 63.707 0.507 RESID 27 (S): H 8.248 8.248 7.919 0.329 RESID 28 (G): N 111.343 111.343 110.419 0.924 RESID 28 (G): C 174.255 174.255 173.324 0.931 RESID 28 (G): CA 45.416 45.416 44.289 1.127 RESID 28 (G): H 8.568 8.568 8.227 0.341 RESID 29 (D): N 122.959 122.959 120.807 2.152 RESID 29 (D): HA 4.845 4.845 4.585 0.260 RESID 29 (D): C 176.437 176.437 175.512 0.925 RESID 29 (D): CA 54.266 54.266 53.806 0.460 RESID 29 (D): CB 39.632 39.632 39.231 0.401 RESID 29 (D): H 8.663 8.663 8.509 0.154 RESID 30 (F): N 121.956 121.956 119.776 2.180 RESID 30 (F): HA 4.723 4.723 4.610 0.113 RESID 30 (F): C 175.418 175.418 174.734 0.684 RESID 30 (F): CA 57.743 57.743 57.433 0.310 RESID 30 (F): CB 40.403 40.403 38.727 1.676 RESID 30 (F): H 8.048 8.048 7.934 0.114 RESID 31 (L): N 118.664 118.664 119.249 -0.585 RESID 31 (L): HA 3.323 3.323 3.746 -0.423 RESID 31 (L): C 176.455 176.455 177.515 -1.060 RESID 31 (L): CA 57.861 57.861 56.227 1.634 RESID 31 (L): CB 42.167 42.167 41.498 0.669 RESID 31 (L): H 7.525 7.525 7.247 0.278 RESID 32 (D): N 111.809 111.809 117.391 -5.582 RESID 32 (D): HA 5.049 5.049 4.498 0.551 RESID 32 (D): C 175.876 175.876 175.943 -0.067 RESID 32 (D): CA 53.700 53.700 53.712 -0.012 RESID 32 (D): CB 41.780 41.780 41.397 0.383 RESID 32 (D): H 8.025 8.025 8.018 0.007 RESID 33 (L): N 122.121 122.121 121.326 0.795 RESID 33 (L): HA 4.333 4.333 4.133 0.200 RESID 33 (L): C 174.910 174.910 176.398 -1.488 RESID 33 (L): CA 54.333 54.333 55.111 -0.778 RESID 33 (L): CB 42.451 42.451 42.132 0.319 RESID 33 (L): H 7.213 7.213 7.524 -0.311 RESID 34 (R): N 116.262 116.262 121.834 -5.572 RESID 34 (R): HA 4.731 4.731 4.031 0.700 RESID 34 (R): C 180.010 180.010 177.567 2.443 RESID 34 (R): CA 55.394 55.394 56.515 -1.121 RESID 34 (R): CB 30.203 30.203 30.503 -0.300 RESID 34 (R): H 8.434 8.434 8.447 -0.013 RESID 35 (F): N 122.494 122.494 123.277 -0.783 RESID 35 (F): HA 4.368 4.368 4.117 0.251 RESID 35 (F): C 178.684 178.684 177.919 0.765 RESID 35 (F): CA 62.854 62.854 62.636 0.218 RESID 35 (F): CB 38.035 38.035 38.556 -0.521 RESID 35 (F): H 8.372 8.372 7.976 0.396 RESID 36 (E): N 116.928 116.928 118.772 -1.844 RESID 36 (E): HA 4.359 4.359 4.065 0.294 RESID 36 (E): C 178.439 178.439 179.033 -0.594 RESID 36 (E): CA 59.213 59.213 59.284 -0.071 RESID 36 (E): CB 29.371 29.371 29.290 0.081 RESID 36 (E): H 9.628 9.628 8.622 1.006 RESID 37 (D): N 118.437 118.437 120.160 -1.723 RESID 37 (D): HA 4.803 4.803 4.531 0.272 RESID 37 (D): C 177.830 177.830 177.864 -0.034 RESID 37 (D): CA 56.451 56.451 56.508 -0.056 RESID 37 (D): CB 41.326 41.326 41.259 0.067 RESID 37 (D): H 7.590 7.590 7.984 -0.394 RESID 38 (I): N 113.604 113.604 112.659 0.945 RESID 38 (I): HA 4.576 4.576 4.496 0.080 RESID 38 (I): C 176.099 176.099 176.628 -0.529 RESID 38 (I): CA 62.157 62.157 61.041 1.116 RESID 38 (I): CB 38.774 38.774 37.948 0.826 RESID 38 (I): H 7.705 7.705 7.597 0.108 RESID 39 (G): N 106.766 106.766 108.619 -1.853 RESID 39 (G): C 176.099 176.099 173.961 2.138 RESID 39 (G): CA 46.338 46.338 45.611 0.727 RESID 39 (G): H 7.736 7.736 7.631 0.105 RESID 40 (Y): N 121.301 121.301 119.656 1.645 RESID 40 (Y): HA 4.587 4.587 4.701 -0.114 RESID 40 (Y): C 174.516 174.516 175.130 -0.614 RESID 40 (Y): CA 58.402 58.402 56.886 1.516 RESID 40 (Y): CB 40.246 40.246 39.400 0.846 RESID 40 (Y): H 7.985 7.985 8.351 -0.366 RESID 41 (D): N 123.242 123.242 126.140 -2.898 RESID 41 (D): HA 4.748 4.748 4.524 0.224 RESID 41 (D): C 175.766 175.766 176.308 -0.542 RESID 41 (D): CA 52.574 52.574 56.764 -4.190 RESID 41 (D): CB 41.752 41.752 41.439 0.313 RESID 41 (D): H 8.032 8.032 8.975 -0.943 RESID 42 (S): N 114.147 114.147 111.354 2.793 RESID 42 (S): HA 4.203 4.203 4.376 -0.173 RESID 42 (S): C 175.951 175.951 176.028 -0.077 RESID 42 (S): CA 60.495 60.495 58.761 1.734 RESID 42 (S): CB 65.773 65.773 63.278 2.495 RESID 43 (L): N 124.030 124.030 124.627 -0.597 RESID 43 (L): HA 4.253 4.253 4.061 0.192 RESID 43 (L): C 178.993 178.993 177.671 1.322 RESID 43 (L): CA 58.450 58.450 58.105 0.345 RESID 43 (L): CB 41.124 41.124 41.857 -0.733 RESID 43 (L): H 7.823 7.823 8.251 -0.428 RESID 44 (A): N 123.003 123.003 118.251 4.752 RESID 44 (A): HA 4.292 4.292 4.076 0.216 RESID 44 (A): C 181.850 181.850 179.417 2.433 RESID 44 (A): CA 55.114 55.114 54.245 0.869 RESID 44 (A): CB 18.739 18.739 17.935 0.804 RESID 44 (A): H 8.122 8.122 8.145 -0.023 RESID 45 (L): N 120.894 120.894 119.825 1.069 RESID 45 (L): HA 3.889 3.889 4.190 -0.301 RESID 45 (L): C 178.320 178.320 178.440 -0.120 RESID 45 (L): CA 58.231 58.231 56.830 1.401 RESID 45 (L): CB 41.328 41.328 42.207 -0.879 RESID 45 (L): H 8.399 8.399 7.157 1.242 RESID 46 (M): N 119.837 119.837 118.465 1.372 RESID 46 (M): HA 4.195 4.195 3.941 0.254 RESID 46 (M): C 179.596 179.596 178.334 1.262 RESID 46 (M): CA 58.925 58.925 59.703 -0.778 RESID 46 (M): CB 32.262 32.262 32.251 0.011 RESID 46 (M): H 8.240 8.240 8.687 -0.447 RESID 47 (E): N 120.516 120.516 118.255 2.261 RESID 47 (E): HA 4.196 4.196 4.091 0.105 RESID 47 (E): C 179.213 179.213 178.974 0.239 RESID 47 (E): CA 59.435 59.435 59.623 -0.188 RESID 47 (E): CB 29.094 29.094 28.909 0.185 RESID 47 (E): H 8.460 8.460 7.954 0.506 RESID 48 (T): N 118.558 118.558 117.013 1.545 RESID 48 (T): HA 3.939 3.939 4.142 -0.203 RESID 48 (T): C 176.261 176.261 176.089 0.172 RESID 48 (T): CA 67.890 67.890 66.569 1.321 RESID 48 (T): CB 68.201 68.201 68.627 -0.426 RESID 48 (T): H 8.292 8.292 7.390 0.902 RESID 49 (A): N 123.758 123.758 123.132 0.626 RESID 49 (A): HA 3.923 3.923 4.106 -0.183 RESID 49 (A): C 178.716 178.716 179.260 -0.544 RESID 49 (A): CA 56.172 56.172 54.988 1.184 RESID 49 (A): CB 17.592 17.592 18.100 -0.508 RESID 49 (A): H 8.701 8.701 7.722 0.979 RESID 50 (A): N 119.554 119.554 120.991 -1.437 RESID 50 (A): HA 4.260 4.260 4.126 0.134 RESID 50 (A): C 181.260 181.260 179.415 1.845 RESID 50 (A): CA 55.470 55.470 54.527 0.943 RESID 50 (A): CB 18.200 18.200 18.470 -0.270 RESID 50 (A): H 8.186 8.186 8.698 -0.512 RESID 51 (R): N 119.700 119.700 118.935 0.765 RESID 51 (R): HA 4.238 4.238 4.136 0.102 RESID 51 (R): C 179.596 179.596 178.463 1.133 RESID 51 (R): CA 59.234 59.234 58.482 0.752 RESID 51 (R): CB 30.561 30.561 29.931 0.630 RESID 51 (R): H 8.148 8.148 7.881 0.267 RESID 52 (L): N 120.257 120.257 119.355 0.902 RESID 52 (L): HA 4.313 4.313 4.149 0.164 RESID 52 (L): C 179.220 179.220 178.725 0.495 RESID 52 (L): CA 58.230 58.230 57.605 0.625 RESID 52 (L): CB 42.589 42.589 41.917 0.672 RESID 52 (L): H 8.461 8.461 7.589 0.872 RESID 53 (E): N 119.122 119.122 119.795 -0.673 RESID 53 (E): HA 4.114 4.114 3.989 0.125 RESID 53 (E): C 179.290 179.290 179.563 -0.273 RESID 53 (E): CA 60.110 60.110 59.908 0.202 RESID 53 (E): CB 29.130 29.130 29.547 -0.418 RESID 53 (E): H 8.879 8.879 8.610 0.269 RESID 54 (S): N 112.922 112.922 113.669 -0.747 RESID 54 (S): HA 4.382 4.382 4.229 0.153 RESID 54 (S): C 176.971 176.971 175.873 1.098 RESID 54 (S): CA 61.234 61.234 61.629 -0.395 RESID 54 (S): CB 63.087 63.087 63.118 -0.031 RESID 54 (S): H 8.072 8.072 8.296 -0.224 RESID 55 (R): N 120.579 120.579 120.971 -0.392 RESID 55 (R): HA 4.093 4.093 4.080 0.013 RESID 55 (R): C 177.858 177.858 177.519 0.339 RESID 55 (R): CA 58.856 58.856 57.991 0.865 RESID 55 (R): CB 30.834 30.834 30.451 0.383 RESID 55 (R): H 8.170 8.170 7.404 0.766 RESID 56 (Y): N 113.335 113.335 115.867 -2.532 RESID 56 (Y): HA 4.696 4.696 4.616 0.080 RESID 56 (Y): C 175.981 175.981 176.377 -0.396 RESID 56 (Y): CA 58.944 58.944 58.736 0.208 RESID 56 (Y): CB 39.341 39.341 39.352 -0.011 RESID 56 (Y): H 8.063 8.063 7.716 0.347 RESID 57 (G): N 109.507 109.507 108.546 0.961 RESID 57 (G): C 174.616 174.616 174.135 0.481 RESID 57 (G): CA 47.315 47.315 45.053 2.262 RESID 57 (G): H 7.946 7.946 8.260 -0.314 RESID 58 (V): N 112.695 112.695 116.321 -3.626 RESID 58 (V): HA 4.648 4.648 4.668 -0.020 RESID 58 (V): C 174.098 174.098 175.078 -0.980 RESID 58 (V): CA 59.427 59.427 60.385 -0.958 RESID 58 (V): CB 34.672 34.672 33.335 1.337 RESID 58 (V): H 7.500 7.500 7.696 -0.196 RESID 59 (S): N 117.143 117.143 116.883 0.260 RESID 59 (S): HA 4.812 4.812 4.607 0.205 RESID 59 (S): C 173.610 173.610 173.660 -0.050 RESID 59 (S): CA 56.928 56.928 57.387 -0.459 RESID 59 (S): CB 64.255 64.255 64.312 -0.057 RESID 59 (S): H 8.480 8.480 8.234 0.246 RESID 60 (I): N 125.672 125.672 127.653 -1.981 RESID 60 (I): HA 4.594 4.594 4.362 0.233 RESID 60 (I): CA 57.845 57.845 57.687 0.158 RESID 60 (I): CB 39.892 39.892 37.138 2.754 RESID 60 (I): H 8.243 8.243 8.679 -0.436 RESID 61 (P): HA 4.542 4.542 4.724 -0.182 RESID 61 (P): C 177.212 177.212 176.927 0.285 RESID 61 (P): CA 63.301 63.301 62.041 1.260 RESID 61 (P): CB 32.700 32.700 32.694 0.006 RESID 62 (D): N 122.080 122.080 121.011 1.069 RESID 62 (D): HA 4.447 4.447 4.303 0.144 RESID 62 (D): C 177.266 177.266 176.635 0.631 RESID 62 (D): CA 56.794 56.794 56.771 0.023 RESID 62 (D): CB 40.598 40.598 40.496 0.102 RESID 62 (D): H 8.739 8.739 8.558 0.181 RESID 63 (D): N 116.637 116.637 117.900 -1.263 RESID 63 (D): HA 4.536 4.536 4.495 0.041 RESID 63 (D): C 177.138 177.138 178.094 -0.956 RESID 63 (D): CA 54.719 54.719 55.913 -1.194 RESID 63 (D): CB 39.679 39.679 40.565 -0.886 RESID 63 (D): H 8.542 8.542 8.616 -0.074 RESID 64 (V): N 118.521 118.521 121.336 -2.815 RESID 64 (V): HA 3.885 3.885 3.957 -0.072 RESID 64 (V): C 177.138 177.138 177.111 0.027 RESID 64 (V): CA 64.438 64.438 64.210 0.228 RESID 64 (V): CB 32.334 32.334 31.556 0.778 RESID 64 (V): H 7.442 7.442 7.710 -0.268 RESID 65 (A): N 122.937 122.937 122.571 0.366 RESID 65 (A): HA 4.019 4.019 4.305 -0.286 RESID 65 (A): C 178.120 178.120 178.493 -0.373 RESID 65 (A): CA 54.601 54.601 54.253 0.348 RESID 65 (A): CB 18.562 18.562 18.395 0.167 RESID 65 (A): H 8.178 8.178 7.542 0.636 RESID 66 (G): N 102.206 102.206 104.738 -2.532 RESID 66 (G): C 174.236 174.236 174.590 -0.354 RESID 66 (G): CA 45.774 45.774 44.846 0.928 RESID 66 (G): H 8.044 8.044 7.621 0.423 RESID 67 (R): N 117.369 117.369 120.072 -2.703 RESID 67 (R): HA 4.598 4.598 4.531 0.067 RESID 67 (R): C 176.280 176.280 175.185 1.095 RESID 67 (R): CA 55.833 55.833 55.553 0.280 RESID 67 (R): CB 31.786 31.786 30.916 0.870 RESID 67 (R): H 7.648 7.648 7.701 -0.053 RESID 68 (V): N 116.597 116.597 116.686 -0.089 RESID 68 (V): HA 4.430 4.430 4.428 0.002 RESID 68 (V): C 175.025 175.025 174.615 0.410 RESID 68 (V): CA 61.764 61.764 61.116 0.648 RESID 68 (V): CB 33.350 33.350 33.483 -0.133 RESID 68 (V): H 7.545 7.545 7.399 0.146 RESID 69 (D): N 120.888 120.888 125.348 -4.460 RESID 69 (D): HA 5.290 5.290 5.126 0.164 RESID 69 (D): C 176.162 176.162 175.561 0.601 RESID 69 (D): CA 55.378 55.378 55.142 0.236 RESID 69 (D): CB 43.861 43.861 43.550 0.311 RESID 69 (D): H 9.059 9.059 9.810 -0.751 RESID 70 (T): N 108.220 108.220 109.129 -0.909 RESID 70 (T): HA 4.946 4.946 4.483 0.463 RESID 70 (T): CA 57.688 57.688 58.490 -0.802 RESID 70 (T): CB 71.200 71.200 70.116 1.084 RESID 70 (T): H 7.454 7.454 8.282 -0.828 RESID 71 (P): HA 4.223 4.223 4.345 -0.122 RESID 71 (P): C 177.322 177.322 177.886 -0.564 RESID 71 (P): CA 65.754 65.754 65.316 0.438 RESID 71 (P): CB 32.774 32.774 31.728 1.046 RESID 72 (R): N 117.563 117.563 118.690 -1.127 RESID 72 (R): HA 3.609 3.609 3.811 -0.202 RESID 72 (R): C 177.718 177.718 178.029 -0.311 RESID 72 (R): CA 60.156 60.156 59.897 0.259 RESID 72 (R): CB 30.532 30.532 30.002 0.530 RESID 72 (R): H 9.024 9.024 7.747 1.277 RESID 73 (E): N 116.378 116.378 118.493 -2.115 RESID 73 (E): HA 4.237 4.237 4.115 0.122 RESID 73 (E): C 179.996 179.996 179.161 0.835 RESID 73 (E): CA 58.893 58.893 58.707 0.186 RESID 73 (E): CB 29.721 29.721 29.436 0.285 RESID 73 (E): H 7.831 7.831 7.694 0.137 RESID 74 (L): N 120.607 120.607 121.654 -1.047 RESID 74 (L): HA 4.272 4.272 4.082 0.190 RESID 74 (L): C 177.033 177.033 178.132 -1.099 RESID 74 (L): CA 58.208 58.208 57.583 0.625 RESID 74 (L): CB 42.252 42.252 42.218 0.034 RESID 74 (L): H 7.764 7.764 7.331 0.433 RESID 75 (L): N 120.986 120.986 120.310 0.676 RESID 75 (L): HA 3.882 3.882 3.935 -0.053 RESID 75 (L): C 178.091 178.091 177.947 0.144 RESID 75 (L): CA 58.433 58.433 58.416 0.017 RESID 75 (L): CB 42.313 42.313 41.714 0.599 RESID 75 (L): H 8.725 8.725 8.348 0.377 RESID 76 (D): N 117.485 117.485 118.544 -1.059 RESID 76 (D): HA 4.473 4.473 4.318 0.155 RESID 76 (D): C 179.996 179.996 178.344 1.652 RESID 76 (D): CA 57.337 57.337 57.426 -0.089 RESID 76 (D): CB 39.834 39.834 40.833 -0.999 RESID 76 (D): H 8.664 8.664 7.746 0.918 RESID 77 (L): N 122.846 122.846 120.946 1.900 RESID 77 (L): HA 4.275 4.275 4.061 0.214 RESID 77 (L): C 179.837 179.837 178.370 1.467 RESID 77 (L): CA 58.235 58.235 58.081 0.154 RESID 77 (L): CB 42.736 42.736 41.979 0.757 RESID 77 (L): H 7.977 7.977 7.498 0.479 RESID 78 (I): N 119.793 119.793 118.844 0.949 RESID 78 (I): HA 3.740 3.740 3.559 0.181 RESID 78 (I): C 177.681 177.681 177.787 -0.106 RESID 78 (I): CA 64.715 64.715 65.592 -0.877 RESID 78 (I): CB 37.440 37.440 37.494 -0.054 RESID 78 (I): H 8.303 8.303 7.609 0.694 RESID 79 (N): N 107.820 107.820 118.998 -11.178 RESID 79 (N): HA 4.900 4.900 4.273 0.627 RESID 79 (N): C 179.380 179.380 178.040 1.340 RESID 79 (N): CA 55.417 55.417 56.413 -0.996 RESID 79 (N): CB 37.201 37.201 38.236 -1.036 RESID 79 (N): H 8.873 8.873 8.513 0.360 RESID 80 (G): N 109.976 109.976 107.135 2.841 RESID 80 (G): C 175.704 175.704 175.193 0.511 RESID 80 (G): CA 47.052 47.052 46.595 0.457 RESID 80 (G): H 8.383 8.383 8.514 -0.131 RESID 81 (A): N 124.020 124.020 124.509 -0.489 RESID 81 (A): HA 4.452 4.452 4.156 0.296 RESID 81 (A): C 180.467 180.467 180.199 0.268 RESID 81 (A): CA 54.255 54.255 54.383 -0.128 RESID 81 (A): CB 18.615 18.615 18.254 0.361 RESID 81 (A): H 7.620 7.620 7.503 0.117 RESID 82 (L): N 119.821 119.821 119.478 0.343 RESID 82 (L): HA 4.223 4.223 3.931 0.292 RESID 82 (L): C 178.768 178.768 179.293 -0.525 RESID 82 (L): CA 56.948 56.948 57.644 -0.696 RESID 82 (L): CB 42.595 42.595 41.532 1.063 RESID 82 (L): H 8.273 8.273 8.069 0.204 RESID 83 (A): N 121.346 121.346 119.786 1.560 RESID 83 (A): HA 4.283 4.283 4.134 0.149 RESID 83 (A): C 178.632 178.632 179.729 -1.097 RESID 83 (A): CA 53.920 53.920 54.552 -0.632 RESID 83 (A): CB 18.994 18.994 18.111 0.883 RESID 83 (A): H 7.964 7.964 7.655 0.309 RESID 84 (E): N 117.086 117.086 118.946 -1.860 RESID 84 (E): HA 4.382 4.382 4.224 0.158 RESID 84 (E): C 176.261 176.261 176.867 -0.606 RESID 84 (E): CA 56.611 56.611 58.061 -1.450 RESID 84 (E): CB 29.936 29.936 29.459 0.478 RESID 84 (E): H 7.761 7.761 7.832 -0.071 RESID 85 (A): N 124.161 124.161 120.467 3.694 RESID 85 (A): HA 4.489 4.489 4.453 0.036 RESID 85 (A): C 176.530 176.530 176.557 -0.027 RESID 85 (A): CA 52.626 52.626 51.316 1.310 RESID 85 (A): CB 19.492 19.492 19.185 0.307 RESID 85 (A): H 7.840 7.840 7.459 0.381 N HA C CA CB H RESID 3 (T): 1.601 0.049 -0.226 0.390 0.985 0.409 RESID 4 (L): -2.690 0.105 0.262 0.685 1.419 -0.052 RESID 5 (L): 1.546 0.241 1.331 0.358 0.485 1.583 RESID 6 (T): 3.688 0.189 0.051 0.271 2.051 -0.335 RESID 7 (T): 1.207 -0.362 0.394 1.032 0.263 0.331 RESID 8 (D): -1.927 0.134 0.623 -0.926 0.862 0.374 RESID 9 (D): -0.319 0.082 0.854 0.249 0.639 0.319 RESID 10 (L): -0.583 0.104 -0.717 -0.140 0.016 0.081 RESID 11 (R): 1.110 -0.138 -0.780 0.948 0.588 0.381 RESID 12 (R): -3.382 -0.006 -0.258 0.614 0.293 0.259 RESID 13 (A): -2.668 -0.068 0.326 0.342 0.020 -0.441 RESID 14 (L): -0.827 0.231 1.389 -0.206 -0.220 0.629 RESID 15 (V): 1.281 0.209 0.648 -0.752 0.549 0.950 RESID 16 (E): 0.091 0.240 -0.525 -0.480 0.482 0.462 RESID 17 (S): -0.916 0.298 -1.475 -0.773 1.117 -0.113 RESID 18 (A): 0.998 0.201 -0.177 -0.014 0.841 -0.069 RESID 19 (G): -0.741 ----- -0.149 -0.165 ----- -0.105 RESID 20 (E): 0.582 0.098 0.191 0.994 -0.748 0.442 RESID 21 (T): -1.526 0.300 0.047 -1.097 1.797 -0.333 RESID 22 (D): 1.491 0.507 0.272 -0.816 1.988 0.128 RESID 23 (G): 2.042 ----- 0.037 -0.857 ----- 0.143 RESID 24 (T): 3.579 -0.111 1.765 1.428 -0.075 0.480 RESID 25 (D): 3.746 -0.113 0.701 0.597 -1.350 0.357 RESID 26 (L): -0.193 -0.320 -0.665 0.547 0.629 0.113 RESID 27 (S): -1.824 -0.045 -0.786 -0.494 0.507 0.329 RESID 28 (G): 0.924 ----- 0.931 1.127 ----- 0.341 RESID 29 (D): 2.152 0.260 0.925 0.460 0.401 0.154 RESID 30 (F): 2.180 0.113 0.684 0.310 1.676 0.114 RESID 31 (L): -0.585 -0.423 -1.060 1.634 0.669 0.278 RESID 32 (D): -5.582 0.551 -0.067 -0.012 0.383 0.007 RESID 33 (L): 0.795 0.200 -1.488 -0.778 0.319 -0.311 RESID 34 (R): -5.572 0.700 2.443 -1.121 -0.300 -0.013 RESID 35 (F): -0.783 0.251 0.765 0.218 -0.521 0.396 RESID 36 (E): -1.844 0.294 -0.594 -0.071 0.081 1.006 RESID 37 (D): -1.723 0.272 -0.034 -0.056 0.067 -0.394 RESID 38 (I): 0.945 0.080 -0.529 1.116 0.826 0.108 RESID 39 (G): -1.853 ----- 2.138 0.727 ----- 0.105 RESID 40 (Y): 1.645 -0.114 -0.614 1.516 0.846 -0.366 RESID 41 (D): -2.898 0.224 -0.542 -4.190 0.313 -0.943 RESID 42 (S): 2.793 -0.173 -0.077 1.734 2.495 ----- RESID 43 (L): -0.597 0.192 1.322 0.345 -0.733 -0.428 RESID 44 (A): 4.752 0.216 2.433 0.869 0.804 -0.023 RESID 45 (L): 1.069 -0.301 -0.120 1.401 -0.879 1.242 RESID 46 (M): 1.372 0.254 1.262 -0.778 0.011 -0.447 RESID 47 (E): 2.261 0.105 0.239 -0.188 0.185 0.506 RESID 48 (T): 1.545 -0.203 0.172 1.321 -0.426 0.902 RESID 49 (A): 0.626 -0.183 -0.544 1.184 -0.508 0.979 RESID 50 (A): -1.437 0.134 1.845 0.943 -0.270 -0.512 RESID 51 (R): 0.765 0.102 1.133 0.752 0.630 0.267 RESID 52 (L): 0.902 0.164 0.495 0.625 0.672 0.872 RESID 53 (E): -0.673 0.125 -0.273 0.202 -0.418 0.269 RESID 54 (S): -0.747 0.153 1.098 -0.395 -0.031 -0.224 RESID 55 (R): -0.392 0.013 0.339 0.865 0.383 0.766 RESID 56 (Y): -2.532 0.080 -0.396 0.208 -0.011 0.347 RESID 57 (G): 0.961 ----- 0.481 2.262 ----- -0.314 RESID 58 (V): -3.626 -0.020 -0.980 -0.958 1.337 -0.196 RESID 59 (S): 0.260 0.205 -0.050 -0.459 -0.057 0.246 RESID 60 (I): -1.981 0.233 ----- 0.158 2.754 -0.436 RESID 61 (P): ----- -0.182 0.285 1.260 0.006 ----- RESID 62 (D): 1.069 0.144 0.631 0.023 0.102 0.181 RESID 63 (D): -1.263 0.041 -0.956 -1.194 -0.886 -0.074 RESID 64 (V): -2.815 -0.072 0.027 0.228 0.778 -0.268 RESID 65 (A): 0.366 -0.286 -0.373 0.348 0.167 0.636 RESID 66 (G): -2.532 ----- -0.354 0.928 ----- 0.423 RESID 67 (R): -2.703 0.067 1.095 0.280 0.870 -0.053 RESID 68 (V): -0.089 0.002 0.410 0.648 -0.133 0.146 RESID 69 (D): -4.460 0.164 0.601 0.236 0.311 -0.751 RESID 70 (T): -0.909 0.463 ----- -0.802 1.084 -0.828 RESID 71 (P): ----- -0.122 -0.564 0.438 1.046 ----- RESID 72 (R): -1.127 -0.202 -0.311 0.259 0.530 1.277 RESID 73 (E): -2.115 0.122 0.835 0.186 0.285 0.137 RESID 74 (L): -1.047 0.190 -1.099 0.625 0.034 0.433 RESID 75 (L): 0.676 -0.053 0.144 0.017 0.599 0.377 RESID 76 (D): -1.059 0.155 1.652 -0.089 -0.999 0.918 RESID 77 (L): 1.900 0.214 1.467 0.154 0.757 0.479 RESID 78 (I): 0.949 0.181 -0.106 -0.877 -0.054 0.694 RESID 79 (N): -11.178 0.627 1.340 -0.996 -1.036 0.360 RESID 80 (G): 2.841 ----- 0.511 0.457 ----- -0.131 RESID 81 (A): -0.489 0.296 0.268 -0.128 0.361 0.117 RESID 82 (L): 0.343 0.292 -0.525 -0.696 1.063 0.204 RESID 83 (A): 1.560 0.149 -1.097 -0.632 0.883 0.309 RESID 84 (E): -1.860 0.158 -0.606 -1.450 0.478 -0.071 RESID 85 (A): 3.694 0.036 -0.027 1.310 0.307 0.381 DATA CS_STAT_INFO N RMS: 2.416 ppm Count: 81 Average Difference: 0.269 +/- 2.416 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 91 Average Difference: -0.119 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.936 ppm Count: 82 Average Difference: -0.182 +/- 0.924 ppm DATA CS_STAT_INFO CA RMS: 0.922 ppm Count: 84 Average Difference: -0.161 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 0.870 ppm Count: 77 Average Difference: -0.380 +/- 0.788 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 80 Average Difference: -0.194 +/- 0.475 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.280 4.280 4.738 -0.458 RESID 2 (A): C 173.689 173.689 176.366 -2.677 RESID 2 (A): CA 52.026 52.026 51.854 0.172 RESID 2 (A): CB 20.087 20.087 19.510 0.577 RESID 3 (T): N 117.470 117.470 120.771 -3.301 RESID 3 (T): HA 4.386 4.386 4.399 -0.013 RESID 3 (T): C 172.917 172.917 173.684 -0.767 RESID 3 (T): CA 62.723 62.723 61.941 0.782 RESID 3 (T): CB 69.857 69.857 69.157 0.700 RESID 3 (T): H 8.666 8.666 8.532 0.134 RESID 4 (L): N 124.455 124.455 126.629 -2.174 RESID 4 (L): HA 4.360 4.360 4.252 0.108 RESID 4 (L): C 177.201 177.201 176.519 0.682 RESID 4 (L): CA 54.852 54.852 53.766 1.086 RESID 4 (L): CB 42.706 42.706 41.538 1.168 RESID 4 (L): H 8.154 8.154 8.468 -0.314 RESID 5 (L): N 124.433 124.433 122.408 2.025 RESID 5 (L): HA 4.544 4.544 4.459 0.085 RESID 5 (L): C 177.915 177.915 176.477 1.438 RESID 5 (L): CA 55.376 55.376 54.892 0.484 RESID 5 (L): CB 42.862 42.862 42.216 0.646 RESID 5 (L): H 9.421 9.421 8.165 1.256 RESID 6 (T): N 114.654 114.654 113.420 1.234 RESID 6 (T): HA 4.795 4.795 4.643 0.152 RESID 6 (T): C 175.951 175.951 175.610 0.341 RESID 6 (T): CA 60.542 60.542 60.977 -0.435 RESID 6 (T): CB 72.503 72.503 70.657 1.846 RESID 6 (T): H 9.044 9.044 9.394 -0.350 RESID 7 (T): N 115.400 115.400 113.538 1.862 RESID 7 (T): HA 3.865 3.865 4.224 -0.359 RESID 7 (T): C 176.562 176.562 175.765 0.797 RESID 7 (T): CA 67.278 67.278 65.996 1.282 RESID 7 (T): CB 68.436 68.436 68.478 -0.042 RESID 7 (T): H 8.840 8.840 8.406 0.434 RESID 8 (D): N 119.982 119.982 122.533 -2.551 RESID 8 (D): HA 4.618 4.618 4.455 0.163 RESID 8 (D): C 178.508 178.508 177.552 0.956 RESID 8 (D): CA 57.797 57.797 58.063 -0.266 RESID 8 (D): CB 41.334 41.334 41.024 0.310 RESID 8 (D): H 8.239 8.239 7.734 0.505 RESID 9 (D): N 120.252 120.252 120.867 -0.615 RESID 9 (D): HA 4.543 4.543 4.378 0.165 RESID 9 (D): C 179.377 179.377 178.852 0.525 RESID 9 (D): CA 57.690 57.690 57.663 0.027 RESID 9 (D): CB 41.697 41.697 40.890 0.807 RESID 9 (D): H 7.891 7.891 7.916 -0.025 RESID 10 (L): N 121.161 121.161 120.565 0.596 RESID 10 (L): HA 4.205 4.205 4.128 0.077 RESID 10 (L): C 177.462 177.462 178.260 -0.798 RESID 10 (L): CA 57.960 57.960 58.105 -0.145 RESID 10 (L): CB 42.043 42.043 42.092 -0.049 RESID 10 (L): H 8.047 8.047 8.031 0.016 RESID 11 (R): N 119.706 119.706 118.210 1.496 RESID 11 (R): HA 3.551 3.551 3.619 -0.068 RESID 11 (R): C 177.728 177.728 178.573 -0.845 RESID 11 (R): CA 60.583 60.583 59.109 1.474 RESID 11 (R): CB 30.595 30.595 29.137 1.458 RESID 11 (R): H 8.827 8.827 8.242 0.585 RESID 12 (R): N 115.595 115.595 119.814 -4.219 RESID 12 (R): HA 4.028 4.028 4.043 -0.015 RESID 12 (R): C 178.374 178.374 178.612 -0.238 RESID 12 (R): CA 59.735 59.735 59.421 0.314 RESID 12 (R): CB 30.436 30.436 30.113 0.323 RESID 12 (R): H 8.017 8.017 8.365 -0.348 RESID 13 (A): N 119.879 119.879 122.251 -2.372 RESID 13 (A): HA 4.376 4.376 4.181 0.195 RESID 13 (A): C 180.021 180.021 179.784 0.237 RESID 13 (A): CA 55.034 55.034 54.956 0.078 RESID 13 (A): CB 18.637 18.637 18.377 0.260 RESID 13 (A): H 7.718 7.718 8.339 -0.621 RESID 14 (L): N 119.118 119.118 119.939 -0.821 RESID 14 (L): HA 4.370 4.370 4.363 0.007 RESID 14 (L): C 180.305 180.305 178.877 1.428 RESID 14 (L): CA 57.631 57.631 57.344 0.287 RESID 14 (L): CB 41.789 41.789 42.487 -0.698 RESID 14 (L): H 8.381 8.381 7.775 0.606 RESID 15 (V): N 120.187 120.187 119.123 1.064 RESID 15 (V): HA 3.923 3.923 3.864 0.059 RESID 15 (V): C 178.980 178.980 178.491 0.489 RESID 15 (V): CA 65.976 65.976 65.282 0.694 RESID 15 (V): CB 32.062 32.062 30.687 1.375 RESID 15 (V): H 8.465 8.465 8.115 0.350 RESID 16 (E): N 119.725 119.725 121.214 -1.489 RESID 16 (E): HA 4.206 4.206 4.002 0.204 RESID 16 (E): C 178.468 178.468 179.740 -1.272 RESID 16 (E): CA 58.858 58.858 59.581 -0.723 RESID 16 (E): CB 29.824 29.824 29.009 0.815 RESID 16 (E): H 8.244 8.244 8.209 0.035 RESID 17 (S): N 113.737 113.737 116.686 -2.949 RESID 17 (S): HA 4.559 4.559 4.254 0.305 RESID 17 (S): C 174.220 174.220 176.382 -2.162 RESID 17 (S): CA 59.836 59.836 61.220 -1.384 RESID 17 (S): CB 64.116 64.116 63.208 0.908 RESID 17 (S): H 7.801 7.801 7.808 -0.007 RESID 18 (A): N 123.111 123.111 122.314 0.797 RESID 18 (A): HA 4.358 4.358 4.319 0.039 RESID 18 (A): C 178.204 178.204 179.051 -0.847 RESID 18 (A): CA 52.997 52.997 52.933 0.064 RESID 18 (A): CB 19.943 19.943 18.338 1.605 RESID 18 (A): H 7.840 7.840 7.478 0.362 RESID 19 (G): N 107.422 107.422 107.062 0.360 RESID 19 (G): C 174.345 174.345 175.091 -0.746 RESID 19 (G): CA 45.614 45.614 46.536 -0.922 RESID 19 (G): H 8.241 8.241 8.001 0.240 RESID 20 (E): N 120.167 120.167 119.820 0.347 RESID 20 (E): HA 4.476 4.476 4.465 0.011 RESID 20 (E): C 176.751 176.751 176.295 0.456 RESID 20 (E): CA 56.694 56.694 56.400 0.294 RESID 20 (E): CB 29.981 29.981 29.445 0.536 RESID 20 (E): H 8.465 8.465 8.192 0.273 RESID 21 (T): N 113.985 113.985 114.289 -0.304 RESID 21 (T): HA 4.506 4.506 4.498 0.008 RESID 21 (T): C 174.502 174.502 172.720 1.782 RESID 21 (T): CA 61.751 61.751 60.874 0.877 RESID 21 (T): CB 70.068 70.068 70.199 -0.131 RESID 21 (T): H 8.249 8.249 7.459 0.790 RESID 22 (D): N 122.104 122.104 122.771 -0.667 RESID 22 (D): HA 4.724 4.724 4.795 -0.071 RESID 22 (D): C 176.791 176.791 175.809 0.982 RESID 22 (D): CA 54.670 54.670 53.290 1.380 RESID 22 (D): CB 40.849 40.849 41.912 -1.063 RESID 22 (D): H 8.485 8.485 8.320 0.165 RESID 23 (G): N 109.344 109.344 111.307 -1.963 RESID 23 (G): C 174.744 174.744 173.906 0.838 RESID 23 (G): CA 45.807 45.807 44.596 1.211 RESID 23 (G): H 8.489 8.489 8.316 0.173 RESID 24 (T): N 115.594 115.594 111.871 3.723 RESID 24 (T): HA 4.332 4.332 4.457 -0.125 RESID 24 (T): C 174.200 174.200 173.829 0.371 RESID 24 (T): CA 62.961 62.961 61.118 1.843 RESID 24 (T): CB 69.827 69.827 69.784 0.044 RESID 24 (T): H 8.106 8.106 8.209 -0.103 RESID 25 (D): N 123.567 123.567 121.601 1.966 RESID 25 (D): HA 4.713 4.713 4.767 -0.054 RESID 25 (D): C 176.115 176.115 176.514 -0.399 RESID 25 (D): CA 54.341 54.341 53.792 0.549 RESID 25 (D): CB 40.939 40.939 40.484 0.455 RESID 25 (D): H 8.590 8.590 8.636 -0.046 RESID 26 (L): N 123.589 123.589 122.100 1.489 RESID 26 (L): HA 4.361 4.361 4.807 -0.446 RESID 26 (L): C 176.463 176.463 176.121 0.342 RESID 26 (L): CA 54.279 54.279 54.196 0.083 RESID 26 (L): CB 41.150 41.150 41.454 -0.304 RESID 26 (L): H 8.448 8.448 7.774 0.674 RESID 27 (S): N 115.188 115.188 114.998 0.190 RESID 27 (S): HA 4.320 4.320 4.116 0.204 RESID 27 (S): C 175.108 175.108 175.337 -0.229 RESID 27 (S): CA 59.694 59.694 61.541 -1.847 RESID 27 (S): CB 64.214 64.214 63.605 0.609 RESID 27 (S): H 8.248 8.248 8.008 0.240 RESID 28 (G): N 111.343 111.343 109.036 2.307 RESID 28 (G): C 174.255 174.255 173.559 0.696 RESID 28 (G): CA 45.416 45.416 44.751 0.665 RESID 28 (G): H 8.568 8.568 7.473 1.095 RESID 29 (D): N 122.959 122.959 122.486 0.473 RESID 29 (D): HA 4.845 4.845 4.836 0.009 RESID 29 (D): C 176.437 176.437 175.361 1.076 RESID 29 (D): CA 54.266 54.266 54.471 -0.205 RESID 29 (D): CB 39.632 39.632 40.961 -1.329 RESID 29 (D): H 8.663 8.663 8.477 0.186 RESID 30 (F): N 121.956 121.956 119.939 2.017 RESID 30 (F): HA 4.723 4.723 4.746 -0.023 RESID 30 (F): C 175.418 175.418 175.221 0.197 RESID 30 (F): CA 57.743 57.743 58.058 -0.315 RESID 30 (F): CB 40.403 40.403 39.038 1.365 RESID 30 (F): H 8.048 8.048 8.330 -0.282 RESID 31 (L): N 118.664 118.664 121.701 -3.037 RESID 31 (L): HA 3.323 3.323 3.593 -0.270 RESID 31 (L): C 176.455 176.455 177.015 -0.560 RESID 31 (L): CA 57.861 57.861 56.775 1.086 RESID 31 (L): CB 42.167 42.167 41.481 0.686 RESID 31 (L): H 7.525 7.525 7.853 -0.328 RESID 32 (D): N 111.809 111.809 113.939 -2.130 RESID 32 (D): HA 5.049 5.049 4.503 0.546 RESID 32 (D): C 175.876 175.876 175.698 0.178 RESID 32 (D): CA 53.700 53.700 53.325 0.375 RESID 32 (D): CB 41.780 41.780 40.317 1.463 RESID 32 (D): H 8.025 8.025 8.092 -0.067 RESID 33 (L): N 122.121 122.121 117.193 4.928 RESID 33 (L): HA 4.333 4.333 4.686 -0.353 RESID 33 (L): C 174.910 174.910 175.131 -0.221 RESID 33 (L): CA 54.333 54.333 53.292 1.041 RESID 33 (L): CB 42.451 42.451 43.612 -1.161 RESID 33 (L): H 7.213 7.213 7.198 0.015 RESID 34 (R): N 116.262 116.262 118.278 -2.016 RESID 34 (R): HA 4.731 4.731 4.464 0.267 RESID 34 (R): C 180.010 180.010 177.883 2.127 RESID 34 (R): CA 55.394 55.394 55.648 -0.253 RESID 34 (R): CB 30.203 30.203 31.129 -0.926 RESID 34 (R): H 8.434 8.434 8.144 0.290 RESID 35 (F): N 122.494 122.494 122.558 -0.064 RESID 35 (F): HA 4.368 4.368 4.136 0.232 RESID 35 (F): C 178.684 178.684 177.542 1.142 RESID 35 (F): CA 62.854 62.854 62.435 0.419 RESID 35 (F): CB 38.035 38.035 38.510 -0.475 RESID 35 (F): H 8.372 8.372 8.003 0.369 RESID 36 (E): N 116.928 116.928 120.831 -3.903 RESID 36 (E): HA 4.359 4.359 3.983 0.376 RESID 36 (E): C 178.439 178.439 178.863 -0.424 RESID 36 (E): CA 59.213 59.213 59.927 -0.714 RESID 36 (E): CB 29.371 29.371 29.206 0.165 RESID 36 (E): H 9.628 9.628 8.768 0.860 RESID 37 (D): N 118.437 118.437 119.326 -0.889 RESID 37 (D): HA 4.803 4.803 4.481 0.322 RESID 37 (D): C 177.830 177.830 177.897 -0.067 RESID 37 (D): CA 56.451 56.451 56.641 -0.190 RESID 37 (D): CB 41.326 41.326 40.867 0.459 RESID 37 (D): H 7.590 7.590 8.239 -0.649 RESID 38 (I): N 113.604 113.604 112.622 0.982 RESID 38 (I): HA 4.576 4.576 4.624 -0.048 RESID 38 (I): C 176.099 176.099 176.492 -0.393 RESID 38 (I): CA 62.157 62.157 60.843 1.314 RESID 38 (I): CB 38.774 38.774 37.423 1.351 RESID 38 (I): H 7.705 7.705 7.566 0.139 RESID 39 (G): N 106.766 106.766 108.859 -2.093 RESID 39 (G): C 176.099 176.099 174.190 1.909 RESID 39 (G): CA 46.338 46.338 45.636 0.702 RESID 39 (G): H 7.736 7.736 7.721 0.015 RESID 40 (Y): N 121.301 121.301 120.347 0.954 RESID 40 (Y): HA 4.587 4.587 4.552 0.035 RESID 40 (Y): C 174.516 174.516 174.988 -0.472 RESID 40 (Y): CA 58.402 58.402 57.964 0.438 RESID 40 (Y): CB 40.246 40.246 39.403 0.843 RESID 40 (Y): H 7.985 7.985 8.335 -0.350 RESID 41 (D): N 123.242 123.242 123.905 -0.663 RESID 41 (D): HA 4.748 4.748 4.829 -0.081 RESID 41 (D): C 175.766 175.766 176.778 -1.012 RESID 41 (D): CA 52.574 52.574 53.499 -0.925 RESID 41 (D): CB 41.752 41.752 42.582 -0.830 RESID 41 (D): H 8.032 8.032 8.313 -0.281 RESID 42 (S): N 114.147 114.147 116.030 -1.883 RESID 42 (S): HA 4.203 4.203 4.269 -0.066 RESID 42 (S): C 175.951 175.951 176.492 -0.541 RESID 42 (S): CA 60.495 60.495 60.769 -0.274 RESID 42 (S): CB 65.773 65.773 62.964 2.809 RESID 43 (L): N 124.030 124.030 123.468 0.562 RESID 43 (L): HA 4.253 4.253 4.115 0.138 RESID 43 (L): C 178.993 178.993 178.627 0.366 RESID 43 (L): CA 58.450 58.450 57.594 0.856 RESID 43 (L): CB 41.124 41.124 40.750 0.374 RESID 43 (L): H 7.823 7.823 8.250 -0.427 RESID 44 (A): N 123.003 123.003 119.421 3.582 RESID 44 (A): HA 4.292 4.292 4.164 0.128 RESID 44 (A): C 181.850 181.850 180.435 1.415 RESID 44 (A): CA 55.114 55.114 54.529 0.585 RESID 44 (A): CB 18.739 18.739 18.350 0.389 RESID 44 (A): H 8.122 8.122 8.232 -0.110 RESID 45 (L): N 120.894 120.894 120.863 0.031 RESID 45 (L): HA 3.889 3.889 4.044 -0.155 RESID 45 (L): C 178.320 178.320 178.690 -0.370 RESID 45 (L): CA 58.231 58.231 57.910 0.321 RESID 45 (L): CB 41.328 41.328 42.218 -0.890 RESID 45 (L): H 8.399 8.399 7.834 0.565 RESID 46 (M): N 119.837 119.837 116.963 2.874 RESID 46 (M): HA 4.195 4.195 4.083 0.112 RESID 46 (M): C 179.596 179.596 178.564 1.032 RESID 46 (M): CA 58.925 58.925 59.053 -0.128 RESID 46 (M): CB 32.262 32.262 32.367 -0.105 RESID 46 (M): H 8.240 8.240 8.679 -0.439 RESID 47 (E): N 120.516 120.516 120.641 -0.125 RESID 47 (E): HA 4.196 4.196 4.026 0.170 RESID 47 (E): C 179.213 179.213 178.996 0.217 RESID 47 (E): CA 59.435 59.435 59.672 -0.237 RESID 47 (E): CB 29.094 29.094 29.416 -0.322 RESID 47 (E): H 8.460 8.460 8.119 0.341 RESID 48 (T): N 118.558 118.558 116.998 1.560 RESID 48 (T): HA 3.939 3.939 4.062 -0.123 RESID 48 (T): C 176.261 176.261 176.243 0.018 RESID 48 (T): CA 67.890 67.890 66.496 1.395 RESID 48 (T): CB 68.201 68.201 68.928 -0.727 RESID 48 (T): H 8.292 8.292 7.682 0.610 RESID 49 (A): N 123.758 123.758 123.379 0.379 RESID 49 (A): HA 3.923 3.923 4.056 -0.133 RESID 49 (A): C 178.716 178.716 179.202 -0.486 RESID 49 (A): CA 56.172 56.172 55.096 1.076 RESID 49 (A): CB 17.592 17.592 18.107 -0.515 RESID 49 (A): H 8.701 8.701 7.949 0.752 RESID 50 (A): N 119.554 119.554 121.238 -1.684 RESID 50 (A): HA 4.260 4.260 4.346 -0.086 RESID 50 (A): C 181.260 181.260 179.645 1.615 RESID 50 (A): CA 55.470 55.470 54.486 0.984 RESID 50 (A): CB 18.200 18.200 18.458 -0.258 RESID 50 (A): H 8.186 8.186 8.342 -0.156 RESID 51 (R): N 119.700 119.700 119.561 0.139 RESID 51 (R): HA 4.238 4.238 4.132 0.106 RESID 51 (R): C 179.596 179.596 178.823 0.773 RESID 51 (R): CA 59.234 59.234 58.697 0.537 RESID 51 (R): CB 30.561 30.561 29.942 0.619 RESID 51 (R): H 8.148 8.148 7.970 0.178 RESID 52 (L): N 120.257 120.257 119.749 0.508 RESID 52 (L): HA 4.313 4.313 4.247 0.066 RESID 52 (L): C 179.220 179.220 178.917 0.303 RESID 52 (L): CA 58.230 58.230 57.881 0.349 RESID 52 (L): CB 42.589 42.589 41.854 0.735 RESID 52 (L): H 8.461 8.461 7.749 0.712 RESID 53 (E): N 119.122 119.122 119.850 -0.728 RESID 53 (E): HA 4.114 4.114 4.010 0.104 RESID 53 (E): C 179.290 179.290 179.774 -0.484 RESID 53 (E): CA 60.110 60.110 59.928 0.182 RESID 53 (E): CB 29.130 29.130 29.529 -0.399 RESID 53 (E): H 8.879 8.879 8.840 0.039 RESID 54 (S): N 112.922 112.922 115.141 -2.219 RESID 54 (S): HA 4.382 4.382 4.242 0.140 RESID 54 (S): C 176.971 176.971 175.826 1.145 RESID 54 (S): CA 61.234 61.234 61.757 -0.523 RESID 54 (S): CB 63.087 63.087 63.157 -0.070 RESID 54 (S): H 8.072 8.072 8.386 -0.314 RESID 55 (R): N 120.579 120.579 121.665 -1.086 RESID 55 (R): HA 4.093 4.093 3.989 0.104 RESID 55 (R): C 177.858 177.858 178.126 -0.268 RESID 55 (R): CA 58.856 58.856 58.436 0.420 RESID 55 (R): CB 30.834 30.834 30.455 0.379 RESID 55 (R): H 8.170 8.170 7.397 0.773 RESID 56 (Y): N 113.335 113.335 114.874 -1.539 RESID 56 (Y): HA 4.696 4.696 4.556 0.140 RESID 56 (Y): C 175.981 175.981 175.417 0.564 RESID 56 (Y): CA 58.944 58.944 58.289 0.655 RESID 56 (Y): CB 39.341 39.341 38.747 0.594 RESID 56 (Y): H 8.063 8.063 7.972 0.091 RESID 57 (G): N 109.507 109.507 109.394 0.113 RESID 57 (G): C 174.616 174.616 174.511 0.105 RESID 57 (G): CA 47.315 47.315 45.813 1.502 RESID 57 (G): H 7.946 7.946 7.639 0.307 RESID 58 (V): N 112.695 112.695 115.289 -2.594 RESID 58 (V): HA 4.648 4.648 4.578 0.070 RESID 58 (V): C 174.098 174.098 174.017 0.081 RESID 58 (V): CA 59.427 59.427 59.919 -0.492 RESID 58 (V): CB 34.672 34.672 33.954 0.718 RESID 58 (V): H 7.500 7.500 7.832 -0.332 RESID 59 (S): N 117.143 117.143 115.665 1.478 RESID 59 (S): HA 4.812 4.812 4.870 -0.058 RESID 59 (S): C 173.610 173.610 173.287 0.323 RESID 59 (S): CA 56.928 56.928 57.438 -0.510 RESID 59 (S): CB 64.255 64.255 64.708 -0.453 RESID 59 (S): H 8.480 8.480 8.214 0.266 RESID 60 (I): N 125.672 125.672 127.018 -1.346 RESID 60 (I): HA 4.594 4.594 4.381 0.213 RESID 60 (I): CA 57.845 57.845 57.575 0.270 RESID 60 (I): CB 39.892 39.892 37.207 2.685 RESID 60 (I): H 8.243 8.243 9.157 -0.914 RESID 61 (P): HA 4.542 4.542 4.613 -0.071 RESID 61 (P): C 177.212 177.212 177.396 -0.184 RESID 61 (P): CA 63.301 63.301 62.306 0.995 RESID 61 (P): CB 32.700 32.700 32.648 0.052 RESID 62 (D): N 122.080 122.080 123.695 -1.615 RESID 62 (D): HA 4.447 4.447 4.179 0.268 RESID 62 (D): C 177.266 177.266 178.287 -1.021 RESID 62 (D): CA 56.794 56.794 58.051 -1.257 RESID 62 (D): CB 40.598 40.598 40.473 0.125 RESID 62 (D): H 8.739 8.739 8.743 -0.004 RESID 63 (D): N 116.637 116.637 118.398 -1.761 RESID 63 (D): HA 4.536 4.536 4.444 0.092 RESID 63 (D): C 177.138 177.138 178.212 -1.074 RESID 63 (D): CA 54.719 54.719 56.675 -1.956 RESID 63 (D): CB 39.679 39.679 40.583 -0.904 RESID 63 (D): H 8.542 8.542 8.742 -0.200 RESID 64 (V): N 118.521 118.521 118.568 -0.047 RESID 64 (V): HA 3.885 3.885 3.951 -0.066 RESID 64 (V): C 177.138 177.138 176.605 0.533 RESID 64 (V): CA 64.438 64.438 64.006 0.432 RESID 64 (V): CB 32.334 32.334 31.880 0.454 RESID 64 (V): H 7.442 7.442 7.235 0.207 RESID 65 (A): N 122.937 122.937 122.944 -0.007 RESID 65 (A): HA 4.019 4.019 4.368 -0.349 RESID 65 (A): C 178.120 178.120 178.643 -0.523 RESID 65 (A): CA 54.601 54.601 54.203 0.398 RESID 65 (A): CB 18.562 18.562 18.554 0.008 RESID 65 (A): H 8.178 8.178 7.848 0.330 RESID 66 (G): N 102.206 102.206 104.851 -2.645 RESID 66 (G): C 174.236 174.236 174.038 0.198 RESID 66 (G): CA 45.774 45.774 45.098 0.676 RESID 66 (G): H 8.044 8.044 7.918 0.126 RESID 67 (R): N 117.369 117.369 118.827 -1.458 RESID 67 (R): HA 4.598 4.598 4.536 0.062 RESID 67 (R): C 176.280 176.280 175.959 0.321 RESID 67 (R): CA 55.833 55.833 55.588 0.245 RESID 67 (R): CB 31.786 31.786 32.037 -0.251 RESID 67 (R): H 7.648 7.648 8.127 -0.479 RESID 68 (V): N 116.597 116.597 119.143 -2.546 RESID 68 (V): HA 4.430 4.430 4.132 0.298 RESID 68 (V): C 175.025 175.025 174.674 0.351 RESID 68 (V): CA 61.764 61.764 62.609 -0.845 RESID 68 (V): CB 33.350 33.350 31.804 1.546 RESID 68 (V): H 7.545 7.545 7.494 0.051 RESID 69 (D): N 120.888 120.888 127.896 -7.008 RESID 69 (D): HA 5.290 5.290 4.991 0.299 RESID 69 (D): C 176.162 176.162 175.626 0.536 RESID 69 (D): CA 55.378 55.378 56.224 -0.846 RESID 69 (D): CB 43.861 43.861 43.005 0.856 RESID 69 (D): H 9.059 9.059 8.833 0.226 RESID 70 (T): N 108.220 108.220 109.473 -1.253 RESID 70 (T): HA 4.946 4.946 4.669 0.277 RESID 70 (T): CA 57.688 57.688 58.243 -0.555 RESID 70 (T): CB 71.200 71.200 70.216 0.984 RESID 70 (T): H 7.454 7.454 8.470 -1.016 RESID 71 (P): HA 4.223 4.223 4.340 -0.117 RESID 71 (P): C 177.322 177.322 177.915 -0.593 RESID 71 (P): CA 65.754 65.754 65.310 0.444 RESID 71 (P): CB 32.774 32.774 31.634 1.140 RESID 72 (R): N 117.563 117.563 118.832 -1.269 RESID 72 (R): HA 3.609 3.609 3.808 -0.199 RESID 72 (R): C 177.718 177.718 178.083 -0.365 RESID 72 (R): CA 60.156 60.156 59.932 0.224 RESID 72 (R): CB 30.532 30.532 29.890 0.642 RESID 72 (R): H 9.024 9.024 7.585 1.439 RESID 73 (E): N 116.378 116.378 119.000 -2.622 RESID 73 (E): HA 4.237 4.237 4.075 0.162 RESID 73 (E): C 179.996 179.996 179.154 0.842 RESID 73 (E): CA 58.893 58.893 59.359 -0.466 RESID 73 (E): CB 29.721 29.721 29.038 0.683 RESID 73 (E): H 7.831 7.831 7.779 0.052 RESID 74 (L): N 120.607 120.607 121.236 -0.629 RESID 74 (L): HA 4.272 4.272 4.115 0.157 RESID 74 (L): C 177.033 177.033 178.430 -1.397 RESID 74 (L): CA 58.208 58.208 57.671 0.537 RESID 74 (L): CB 42.252 42.252 42.226 0.026 RESID 74 (L): H 7.764 7.764 7.304 0.460 RESID 75 (L): N 120.986 120.986 120.559 0.427 RESID 75 (L): HA 3.882 3.882 3.876 0.006 RESID 75 (L): C 178.091 178.091 177.888 0.203 RESID 75 (L): CA 58.433 58.433 58.501 -0.068 RESID 75 (L): CB 42.313 42.313 41.597 0.716 RESID 75 (L): H 8.725 8.725 8.583 0.142 RESID 76 (D): N 117.485 117.485 119.015 -1.530 RESID 76 (D): HA 4.473 4.473 4.305 0.168 RESID 76 (D): C 179.996 179.996 178.512 1.484 RESID 76 (D): CA 57.337 57.337 57.564 -0.227 RESID 76 (D): CB 39.834 39.834 41.127 -1.293 RESID 76 (D): H 8.664 8.664 8.086 0.578 RESID 77 (L): N 122.846 122.846 121.730 1.116 RESID 77 (L): HA 4.275 4.275 4.053 0.222 RESID 77 (L): C 179.837 179.837 178.785 1.052 RESID 77 (L): CA 58.235 58.235 57.881 0.354 RESID 77 (L): CB 42.736 42.736 41.930 0.806 RESID 77 (L): H 7.977 7.977 7.917 0.060 RESID 78 (I): N 119.793 119.793 119.089 0.704 RESID 78 (I): HA 3.740 3.740 3.579 0.161 RESID 78 (I): C 177.681 177.681 178.124 -0.443 RESID 78 (I): CA 64.715 64.715 64.193 0.522 RESID 78 (I): CB 37.440 37.440 36.362 1.078 RESID 78 (I): H 8.303 8.303 7.975 0.328 RESID 79 (N): N 107.820 107.820 119.037 -11.217 RESID 79 (N): HA 4.900 4.900 4.262 0.638 RESID 79 (N): C 179.380 179.380 178.037 1.343 RESID 79 (N): CA 55.417 55.417 56.421 -1.004 RESID 79 (N): CB 37.201 37.201 38.200 -0.999 RESID 79 (N): H 8.873 8.873 8.534 0.339 RESID 80 (G): N 109.976 109.976 107.188 2.788 RESID 80 (G): C 175.704 175.704 174.668 1.036 RESID 80 (G): CA 47.052 47.052 46.579 0.473 RESID 80 (G): H 8.383 8.383 8.299 0.084 RESID 81 (A): N 124.020 124.020 123.537 0.483 RESID 81 (A): HA 4.452 4.452 4.106 0.346 RESID 81 (A): C 180.467 180.467 180.177 0.290 RESID 81 (A): CA 54.255 54.255 54.015 0.240 RESID 81 (A): CB 18.615 18.615 19.015 -0.400 RESID 81 (A): H 7.620 7.620 7.769 -0.149 RESID 82 (L): N 119.821 119.821 120.339 -0.518 RESID 82 (L): HA 4.223 4.223 3.918 0.305 RESID 82 (L): C 178.768 178.768 178.333 0.435 RESID 82 (L): CA 56.948 56.948 57.898 -0.950 RESID 82 (L): CB 42.595 42.595 41.811 0.784 RESID 82 (L): H 8.273 8.273 8.530 -0.257 RESID 83 (A): N 121.346 121.346 119.043 2.303 RESID 83 (A): HA 4.283 4.283 4.215 0.068 RESID 83 (A): C 178.632 178.632 177.933 0.699 RESID 83 (A): CA 53.920 53.920 53.566 0.354 RESID 83 (A): CB 18.994 18.994 17.901 1.093 RESID 83 (A): H 7.964 7.964 7.684 0.280 RESID 84 (E): N 117.086 117.086 119.383 -2.297 RESID 84 (E): HA 4.382 4.382 4.183 0.199 RESID 84 (E): C 176.261 176.261 177.112 -0.851 RESID 84 (E): CA 56.611 56.611 57.276 -0.665 RESID 84 (E): CB 29.936 29.936 30.110 -0.174 RESID 84 (E): H 7.761 7.761 7.972 -0.211 RESID 85 (A): N 124.161 124.161 121.979 2.182 RESID 85 (A): HA 4.489 4.489 4.401 0.088 RESID 85 (A): C 176.530 176.530 177.595 -1.065 RESID 85 (A): CA 52.626 52.626 52.545 0.081 RESID 85 (A): CB 19.492 19.492 19.887 -0.395 RESID 85 (A): H 7.840 7.840 7.483 0.357 N HA C CA CB H RESID 3 (T): -3.301 -0.013 -0.767 0.782 0.700 0.134 RESID 4 (L): -2.174 0.108 0.682 1.086 1.168 -0.314 RESID 5 (L): 2.025 0.085 1.438 0.484 0.646 1.256 RESID 6 (T): 1.234 0.152 0.341 -0.435 1.846 -0.350 RESID 7 (T): 1.862 -0.359 0.797 1.282 -0.042 0.434 RESID 8 (D): -2.551 0.163 0.956 -0.266 0.310 0.505 RESID 9 (D): -0.615 0.165 0.525 0.027 0.807 -0.025 RESID 10 (L): 0.596 0.077 -0.798 -0.145 -0.049 0.016 RESID 11 (R): 1.496 -0.068 -0.845 1.474 1.458 0.585 RESID 12 (R): -4.219 -0.015 -0.238 0.314 0.323 -0.348 RESID 13 (A): -2.372 0.195 0.237 0.078 0.260 -0.621 RESID 14 (L): -0.821 0.007 1.428 0.287 -0.698 0.606 RESID 15 (V): 1.064 0.059 0.489 0.694 1.375 0.350 RESID 16 (E): -1.489 0.204 -1.272 -0.723 0.815 0.035 RESID 17 (S): -2.949 0.305 -2.162 -1.384 0.908 -0.007 RESID 18 (A): 0.797 0.039 -0.847 0.064 1.605 0.362 RESID 19 (G): 0.360 ----- -0.746 -0.922 ----- 0.240 RESID 20 (E): 0.347 0.011 0.456 0.294 0.536 0.273 RESID 21 (T): -0.304 0.008 1.782 0.877 -0.131 0.790 RESID 22 (D): -0.667 -0.071 0.982 1.380 -1.063 0.165 RESID 23 (G): -1.963 ----- 0.838 1.211 ----- 0.173 RESID 24 (T): 3.723 -0.125 0.371 1.843 0.044 -0.103 RESID 25 (D): 1.966 -0.054 -0.399 0.549 0.455 -0.046 RESID 26 (L): 1.489 -0.446 0.342 0.083 -0.304 0.674 RESID 27 (S): 0.190 0.204 -0.229 -1.847 0.609 0.240 RESID 28 (G): 2.307 ----- 0.696 0.665 ----- 1.095 RESID 29 (D): 0.473 0.009 1.076 -0.205 -1.329 0.186 RESID 30 (F): 2.017 -0.023 0.197 -0.315 1.365 -0.282 RESID 31 (L): -3.037 -0.270 -0.560 1.086 0.686 -0.328 RESID 32 (D): -2.130 0.546 0.178 0.375 1.463 -0.067 RESID 33 (L): 4.928 -0.353 -0.221 1.041 -1.161 0.015 RESID 34 (R): -2.016 0.267 2.127 -0.253 -0.926 0.290 RESID 35 (F): -0.064 0.232 1.142 0.419 -0.475 0.369 RESID 36 (E): -3.903 0.376 -0.424 -0.714 0.165 0.860 RESID 37 (D): -0.889 0.322 -0.067 -0.190 0.459 -0.649 RESID 38 (I): 0.982 -0.048 -0.393 1.314 1.351 0.139 RESID 39 (G): -2.093 ----- 1.909 0.702 ----- 0.015 RESID 40 (Y): 0.954 0.035 -0.472 0.438 0.843 -0.350 RESID 41 (D): -0.663 -0.081 -1.012 -0.925 -0.830 -0.281 RESID 42 (S): -1.883 -0.066 -0.541 -0.274 2.809 ----- RESID 43 (L): 0.562 0.138 0.366 0.856 0.374 -0.427 RESID 44 (A): 3.582 0.128 1.415 0.585 0.389 -0.110 RESID 45 (L): 0.031 -0.155 -0.370 0.321 -0.890 0.565 RESID 46 (M): 2.874 0.112 1.032 -0.128 -0.105 -0.439 RESID 47 (E): -0.125 0.170 0.217 -0.237 -0.322 0.341 RESID 48 (T): 1.560 -0.123 0.018 1.395 -0.727 0.610 RESID 49 (A): 0.379 -0.133 -0.486 1.076 -0.515 0.752 RESID 50 (A): -1.684 -0.086 1.615 0.984 -0.258 -0.156 RESID 51 (R): 0.139 0.106 0.773 0.537 0.619 0.178 RESID 52 (L): 0.508 0.066 0.303 0.349 0.735 0.712 RESID 53 (E): -0.728 0.104 -0.484 0.182 -0.399 0.039 RESID 54 (S): -2.219 0.140 1.145 -0.523 -0.070 -0.314 RESID 55 (R): -1.086 0.104 -0.268 0.420 0.379 0.773 RESID 56 (Y): -1.539 0.140 0.564 0.655 0.594 0.091 RESID 57 (G): 0.113 ----- 0.105 1.502 ----- 0.307 RESID 58 (V): -2.594 0.070 0.081 -0.492 0.718 -0.332 RESID 59 (S): 1.478 -0.058 0.323 -0.510 -0.453 0.266 RESID 60 (I): -1.346 0.213 ----- 0.270 2.685 -0.914 RESID 61 (P): ----- -0.071 -0.184 0.995 0.052 ----- RESID 62 (D): -1.615 0.268 -1.021 -1.257 0.125 -0.004 RESID 63 (D): -1.761 0.092 -1.074 -1.956 -0.904 -0.200 RESID 64 (V): -0.047 -0.066 0.533 0.432 0.454 0.207 RESID 65 (A): -0.007 -0.349 -0.523 0.398 0.008 0.330 RESID 66 (G): -2.645 ----- 0.198 0.676 ----- 0.126 RESID 67 (R): -1.458 0.062 0.321 0.245 -0.251 -0.479 RESID 68 (V): -2.546 0.298 0.351 -0.845 1.546 0.051 RESID 69 (D): -7.008 0.299 0.536 -0.846 0.856 0.226 RESID 70 (T): -1.253 0.277 ----- -0.555 0.984 -1.016 RESID 71 (P): ----- -0.117 -0.593 0.444 1.140 ----- RESID 72 (R): -1.269 -0.199 -0.365 0.224 0.642 1.439 RESID 73 (E): -2.622 0.162 0.842 -0.466 0.683 0.052 RESID 74 (L): -0.629 0.157 -1.397 0.537 0.026 0.460 RESID 75 (L): 0.427 0.006 0.203 -0.068 0.716 0.142 RESID 76 (D): -1.530 0.168 1.484 -0.227 -1.293 0.578 RESID 77 (L): 1.116 0.222 1.052 0.354 0.806 0.060 RESID 78 (I): 0.704 0.161 -0.443 0.522 1.078 0.328 RESID 79 (N): -11.217 0.638 1.343 -1.004 -0.999 0.339 RESID 80 (G): 2.788 ----- 1.036 0.473 ----- 0.084 RESID 81 (A): 0.483 0.346 0.290 0.240 -0.400 -0.149 RESID 82 (L): -0.518 0.305 0.435 -0.950 0.784 -0.257 RESID 83 (A): 2.303 0.068 0.699 0.354 1.093 0.280 RESID 84 (E): -2.297 0.199 -0.851 -0.665 -0.174 -0.211 RESID 85 (A): 2.182 0.088 -1.065 0.081 -0.395 0.357 DATA CS_STAT_INFO N RMS: 2.370 ppm Count: 81 Average Difference: 0.491 +/- 2.333 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 91 Average Difference: -0.084 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 0.904 ppm Count: 82 Average Difference: -0.152 +/- 0.896 ppm DATA CS_STAT_INFO CA RMS: 0.779 ppm Count: 84 Average Difference: -0.176 +/- 0.764 ppm DATA CS_STAT_INFO CB RMS: 0.910 ppm Count: 77 Average Difference: -0.336 +/- 0.851 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 80 Average Difference: -0.134 +/- 0.443 ppm