For BMRB entry 25443: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.286 4.286 4.904 -0.618 RESID 2 (A): C 177.853 177.853 176.929 0.924 RESID 2 (A): CA 52.661 52.661 51.951 0.710 RESID 2 (A): CB 19.308 19.308 20.370 -1.062 RESID 3 (M): N 119.404 119.404 121.407 -2.003 RESID 3 (M): HA 4.435 4.435 4.560 -0.125 RESID 3 (M): C 176.731 176.731 176.573 0.158 RESID 3 (M): CA 55.503 55.503 55.432 0.071 RESID 3 (M): CB 32.795 32.795 33.421 -0.626 RESID 3 (M): H 8.530 8.530 9.223 -0.693 RESID 4 (G): N 109.968 109.968 108.550 1.418 RESID 4 (G): C 174.057 174.057 175.072 -1.015 RESID 4 (G): CA 45.363 45.363 44.994 0.369 RESID 4 (G): H 8.414 8.414 8.154 0.260 RESID 5 (N): N 118.659 118.659 118.000 0.659 RESID 5 (N): HA 4.606 4.606 4.520 0.086 RESID 5 (N): C 175.443 175.443 176.503 -1.060 RESID 5 (N): CA 53.530 53.530 54.398 -0.868 RESID 5 (N): CB 38.876 38.876 38.381 0.495 RESID 5 (N): H 8.326 8.326 8.802 -0.476 RESID 6 (E): N 120.909 120.909 117.097 3.812 RESID 6 (E): HA 4.097 4.097 4.090 0.007 RESID 6 (E): C 176.261 176.261 176.340 -0.079 RESID 6 (E): CA 57.171 57.171 56.733 0.438 RESID 6 (E): CB 29.715 29.715 29.617 0.098 RESID 6 (E): H 8.633 8.633 8.436 0.197 RESID 7 (Y): N 120.283 120.283 120.364 -0.081 RESID 7 (Y): HA 4.440 4.440 4.516 -0.076 RESID 7 (Y): C 175.789 175.789 175.053 0.736 RESID 7 (Y): CA 58.061 58.061 56.835 1.226 RESID 7 (Y): CB 38.193 38.193 38.511 -0.318 RESID 7 (Y): H 8.069 8.069 7.765 0.304 RESID 8 (K): N 121.780 121.780 127.638 -5.858 RESID 8 (K): HA 4.107 4.107 4.181 -0.074 RESID 8 (K): C 175.970 175.970 176.466 -0.496 RESID 8 (K): CA 56.550 56.550 56.842 -0.292 RESID 8 (K): CB 33.141 33.141 31.168 1.973 RESID 8 (K): H 7.868 7.868 8.823 -0.955 RESID 9 (D): N 119.825 119.825 121.884 -2.059 RESID 9 (D): HA 4.577 4.577 4.535 0.042 RESID 9 (D): C 175.979 175.979 176.058 -0.079 RESID 9 (D): CA 54.608 54.608 55.667 -1.059 RESID 9 (D): CB 41.455 41.455 41.224 0.231 RESID 9 (D): H 8.164 8.164 8.218 -0.054 RESID 10 (N): N 119.410 119.410 115.754 3.656 RESID 10 (N): HA 4.935 4.935 4.619 0.316 RESID 10 (N): C 174.654 174.654 174.156 0.498 RESID 10 (N): CA 52.792 52.792 53.028 -0.236 RESID 10 (N): CB 38.554 38.554 37.474 1.080 RESID 10 (N): H 8.284 8.284 8.341 -0.057 RESID 11 (A): N 122.716 122.716 121.363 1.353 RESID 11 (A): HA 4.521 4.521 4.587 -0.066 RESID 11 (A): CA 53.148 53.148 51.688 1.460 RESID 11 (A): CB 19.223 19.223 20.377 -1.154 RESID 11 (A): H 8.260 8.260 7.315 0.945 RESID 12 (Y): HA 4.943 4.943 4.676 0.267 RESID 12 (Y): C 177.075 177.075 172.858 4.217 RESID 12 (Y): CA 57.314 57.314 55.808 1.506 RESID 12 (Y): CB 42.614 42.614 40.045 2.569 RESID 13 (I): N 114.211 114.211 115.340 -1.129 RESID 13 (I): HA 4.981 4.981 5.063 -0.082 RESID 13 (I): C 174.500 174.500 174.637 -0.137 RESID 13 (I): CA 60.380 60.380 59.280 1.100 RESID 13 (I): CB 39.792 39.792 40.710 -0.918 RESID 13 (I): H 9.358 9.358 8.191 1.167 RESID 14 (Y): N 124.891 124.891 127.124 -2.233 RESID 14 (Y): HA 4.579 4.579 5.247 -0.668 RESID 14 (Y): C 173.192 173.192 174.058 -0.866 RESID 14 (Y): CA 56.202 56.202 56.283 -0.081 RESID 14 (Y): CB 40.163 40.163 40.486 -0.323 RESID 14 (Y): H 9.163 9.163 8.960 0.203 RESID 15 (I): N 127.801 127.801 128.104 -0.303 RESID 15 (I): HA 4.210 4.210 4.533 -0.323 RESID 15 (I): C 173.823 173.823 175.628 -1.805 RESID 15 (I): CA 59.616 59.616 59.180 0.436 RESID 15 (I): CB 39.735 39.735 39.970 -0.235 RESID 15 (I): H 8.569 8.569 8.745 -0.176 RESID 16 (G): N 112.441 112.441 112.455 -0.014 RESID 16 (G): C 173.159 173.159 173.471 -0.312 RESID 16 (G): CA 43.244 43.244 42.975 0.269 RESID 16 (G): H 9.354 9.354 7.654 1.700 RESID 17 (N): N 114.797 114.797 118.860 -4.063 RESID 17 (N): HA 4.347 4.347 4.518 -0.171 RESID 17 (N): C 174.834 174.834 175.244 -0.410 RESID 17 (N): CA 53.214 53.214 54.714 -1.500 RESID 17 (N): CB 37.826 37.826 38.124 -0.298 RESID 17 (N): H 8.552 8.552 8.502 0.050 RESID 18 (L): N 114.526 114.526 124.491 -9.965 RESID 18 (L): HA 3.994 3.994 4.524 -0.530 RESID 18 (L): C 177.948 177.948 176.193 1.755 RESID 18 (L): CA 53.772 53.772 53.530 0.242 RESID 18 (L): CB 42.385 42.385 44.222 -1.837 RESID 18 (L): H 7.743 7.743 7.666 0.077 RESID 19 (N): N 122.718 122.718 117.580 5.138 RESID 19 (N): HA 4.302 4.302 4.610 -0.308 RESID 19 (N): C 178.040 178.040 176.951 1.089 RESID 19 (N): CA 54.421 54.421 54.085 0.336 RESID 19 (N): CB 38.580 38.580 38.938 -0.358 RESID 19 (N): H 8.758 8.758 8.647 0.111 RESID 20 (R): N 128.821 128.821 123.653 5.168 RESID 20 (R): HA 3.790 3.790 4.004 -0.214 RESID 20 (R): C 175.566 175.566 176.042 -0.476 RESID 20 (R): CA 58.775 58.775 58.474 0.301 RESID 20 (R): CB 29.642 29.642 29.890 -0.247 RESID 20 (R): H 8.997 8.997 8.652 0.345 RESID 21 (E): N 117.438 117.438 116.723 0.715 RESID 21 (E): HA 4.214 4.214 4.266 -0.052 RESID 21 (E): C 177.076 177.076 176.217 0.859 RESID 21 (E): CA 56.677 56.677 56.250 0.427 RESID 21 (E): CB 30.451 30.451 29.527 0.923 RESID 21 (E): H 9.043 9.043 8.224 0.819 RESID 22 (L): N 116.311 116.311 121.947 -5.636 RESID 22 (L): HA 4.491 4.491 4.398 0.093 RESID 22 (L): C 178.389 178.389 176.722 1.667 RESID 22 (L): CA 55.496 55.496 54.921 0.575 RESID 22 (L): CB 42.148 42.148 42.248 -0.100 RESID 22 (L): H 7.183 7.183 7.631 -0.448 RESID 23 (T): N 113.850 113.850 114.290 -0.440 RESID 23 (T): HA 4.289 4.289 4.776 -0.487 RESID 23 (T): C 175.229 175.229 175.775 -0.546 RESID 23 (T): CA 59.895 59.895 59.465 0.430 RESID 23 (T): CB 71.989 71.989 71.851 0.138 RESID 23 (T): H 8.743 8.743 9.244 -0.501 RESID 24 (E): N 119.724 119.724 122.442 -2.718 RESID 24 (E): HA 3.591 3.591 4.086 -0.495 RESID 24 (E): C 178.597 178.597 178.755 -0.158 RESID 24 (E): CA 63.490 63.490 61.032 2.458 RESID 24 (E): CB 27.433 27.433 29.037 -1.603 RESID 24 (E): H 9.641 9.641 8.890 0.751 RESID 25 (G): N 104.430 104.430 107.115 -2.685 RESID 25 (G): C 175.425 175.425 175.716 -0.291 RESID 25 (G): CA 47.334 47.334 46.843 0.491 RESID 25 (G): H 8.423 8.423 7.822 0.601 RESID 26 (D): N 123.128 123.128 123.344 -0.216 RESID 26 (D): HA 4.530 4.530 4.414 0.116 RESID 26 (D): C 177.878 177.878 178.586 -0.708 RESID 26 (D): CA 57.429 57.429 57.548 -0.119 RESID 26 (D): CB 41.612 41.612 40.779 0.833 RESID 26 (D): H 7.859 7.859 7.483 0.376 RESID 27 (I): N 118.864 118.864 120.509 -1.645 RESID 27 (I): HA 3.534 3.534 3.629 -0.095 RESID 27 (I): C 178.225 178.225 178.239 -0.014 RESID 27 (I): CA 65.627 65.627 65.022 0.605 RESID 27 (I): CB 37.614 37.614 38.004 -0.390 RESID 27 (I): H 8.055 8.055 8.011 0.044 RESID 28 (L): N 119.416 119.416 120.300 -0.884 RESID 28 (L): HA 3.861 3.861 4.220 -0.359 RESID 28 (L): C 179.884 179.884 178.511 1.373 RESID 28 (L): CA 58.758 58.758 58.033 0.725 RESID 28 (L): CB 41.137 41.137 41.700 -0.563 RESID 28 (L): H 8.423 8.423 8.377 0.046 RESID 29 (T): N 119.586 119.586 115.316 4.270 RESID 29 (T): HA 3.790 3.790 3.929 -0.139 RESID 29 (T): C 176.530 176.530 176.400 0.130 RESID 29 (T): CA 67.322 67.322 66.767 0.555 RESID 29 (T): CB 68.372 68.372 68.766 -0.394 RESID 29 (T): H 8.552 8.552 7.662 0.890 RESID 30 (V): N 119.948 119.948 119.990 -0.042 RESID 30 (V): HA 3.601 3.601 3.626 -0.025 RESID 30 (V): C 178.670 178.670 178.065 0.605 RESID 30 (V): CA 66.081 66.081 65.885 0.196 RESID 30 (V): CB 32.993 32.993 31.240 1.753 RESID 30 (V): H 7.959 7.959 7.788 0.171 RESID 31 (F): N 113.636 113.636 118.197 -4.561 RESID 31 (F): HA 4.006 4.006 4.486 -0.480 RESID 31 (F): C 180.133 180.133 178.185 1.948 RESID 31 (F): CA 62.266 62.266 59.998 2.268 RESID 31 (F): CB 37.711 37.711 37.823 -0.112 RESID 31 (F): H 8.726 8.726 7.922 0.804 RESID 32 (S): N 119.746 119.746 115.430 4.316 RESID 32 (S): HA 5.107 5.107 4.209 0.898 RESID 32 (S): C 173.450 173.450 176.365 -2.915 RESID 32 (S): CA 61.440 61.440 60.622 0.818 RESID 32 (S): CB 62.690 62.690 62.550 0.140 RESID 32 (S): H 8.564 8.564 8.019 0.545 RESID 33 (E): N 118.689 118.689 121.910 -3.221 RESID 33 (E): HA 3.854 3.854 3.943 -0.089 RESID 33 (E): C 176.471 176.471 177.946 -1.475 RESID 33 (E): CA 57.997 57.997 58.444 -0.447 RESID 33 (E): CB 29.503 29.503 29.043 0.460 RESID 33 (E): H 6.733 6.733 7.564 -0.831 RESID 34 (Y): N 111.313 111.313 117.047 -5.734 RESID 34 (Y): HA 4.469 4.469 4.525 -0.056 RESID 34 (Y): C 174.351 174.351 176.683 -2.332 RESID 34 (Y): CA 57.940 57.940 58.255 -0.315 RESID 34 (Y): CB 39.557 39.557 38.872 0.685 RESID 34 (Y): H 6.662 6.662 7.383 -0.721 RESID 35 (G): N 106.055 106.055 106.880 -0.825 RESID 35 (G): C 170.709 170.709 174.237 -3.528 RESID 35 (G): CA 45.230 45.230 45.791 -0.561 RESID 35 (G): H 7.302 7.302 7.677 -0.375 RESID 36 (V): N 121.596 121.596 121.032 0.564 RESID 36 (V): HA 4.492 4.492 4.422 0.070 RESID 36 (V): CA 59.912 59.912 58.967 0.945 RESID 36 (V): CB 33.632 33.632 32.563 1.069 RESID 36 (V): H 8.595 8.595 7.634 0.961 RESID 37 (P): HA 4.499 4.499 4.793 -0.294 RESID 37 (P): C 176.150 176.150 175.369 0.781 RESID 37 (P): CA 62.320 62.320 62.553 -0.233 RESID 37 (P): CB 31.945 31.945 31.602 0.343 RESID 38 (V): N 114.135 114.135 122.095 -7.960 RESID 38 (V): HA 4.436 4.436 4.591 -0.155 RESID 38 (V): C 175.124 175.124 175.204 -0.080 RESID 38 (V): CA 60.488 60.488 59.788 0.700 RESID 38 (V): CB 32.560 32.560 34.613 -2.053 RESID 38 (V): H 9.006 9.006 7.831 1.175 RESID 39 (D): N 118.095 118.095 121.743 -3.648 RESID 39 (D): HA 4.626 4.626 4.616 0.010 RESID 39 (D): C 174.577 174.577 174.594 -0.017 RESID 39 (D): CA 54.706 54.706 56.054 -1.348 RESID 39 (D): CB 43.495 43.495 41.756 1.739 RESID 39 (D): H 7.454 7.454 8.289 -0.835 RESID 40 (V): N 121.566 121.566 121.932 -0.366 RESID 40 (V): HA 4.897 4.897 4.763 0.134 RESID 40 (V): C 170.928 170.928 174.442 -3.514 RESID 40 (V): CA 60.729 60.729 60.866 -0.137 RESID 40 (V): CB 34.373 34.373 34.958 -0.585 RESID 40 (V): H 7.576 7.576 8.388 -0.812 RESID 41 (I): N 125.247 125.247 129.505 -4.258 RESID 41 (I): HA 4.752 4.752 4.718 0.034 RESID 41 (I): C 175.440 175.440 174.024 1.416 RESID 41 (I): CA 61.609 61.609 60.429 1.180 RESID 41 (I): H 8.929 8.929 9.137 -0.208 RESID 42 (L): N 128.791 128.791 129.568 -0.777 RESID 42 (L): HA 4.387 4.387 5.166 -0.779 RESID 42 (L): C 174.979 174.979 175.854 -0.875 RESID 42 (L): CA 53.345 53.345 52.990 0.355 RESID 42 (L): CB 43.298 43.298 45.556 -2.257 RESID 42 (L): H 8.309 8.309 9.425 -1.116 RESID 43 (S): N 122.753 122.753 124.651 -1.898 RESID 43 (S): HA 3.821 3.821 4.598 -0.777 RESID 43 (S): C 173.870 173.870 173.549 0.321 RESID 43 (S): CA 59.707 59.707 59.928 -0.221 RESID 43 (S): CB 62.714 62.714 62.947 -0.233 RESID 43 (S): H 8.317 8.317 9.392 -1.075 RESID 44 (R): N 128.068 128.068 125.465 2.603 RESID 44 (R): HA 4.763 4.763 5.149 -0.386 RESID 44 (R): C 175.094 175.094 175.421 -0.327 RESID 44 (R): CA 54.100 54.100 54.304 -0.204 RESID 44 (R): CB 34.218 34.218 34.215 0.003 RESID 44 (R): H 8.152 8.152 8.088 0.064 RESID 45 (D): N 123.595 123.595 122.768 0.827 RESID 45 (D): HA 4.172 4.172 4.468 -0.296 RESID 45 (D): C 177.467 177.467 177.243 0.224 RESID 45 (D): CA 54.898 54.898 55.343 -0.445 RESID 45 (D): CB 43.568 43.568 42.803 0.765 RESID 45 (D): H 8.628 8.628 8.632 -0.004 RESID 46 (E): N 125.161 125.161 124.910 0.251 RESID 46 (E): HA 3.843 3.843 4.190 -0.347 RESID 46 (E): C 175.690 175.690 176.601 -0.911 RESID 46 (E): CA 58.861 58.861 58.693 0.168 RESID 46 (E): CB 29.636 29.636 29.743 -0.107 RESID 46 (E): H 9.013 9.013 8.845 0.168 RESID 47 (N): N 115.135 115.135 116.202 -1.067 RESID 47 (N): HA 4.842 4.842 4.842 -0.000 RESID 47 (N): C 176.655 176.655 176.893 -0.238 RESID 47 (N): CA 54.897 54.897 54.396 0.501 RESID 47 (N): CB 40.141 40.141 40.020 0.121 RESID 47 (N): H 8.926 8.926 8.889 0.037 RESID 48 (T): N 107.544 107.544 112.333 -4.789 RESID 48 (T): HA 4.400 4.400 4.544 -0.144 RESID 48 (T): C 176.484 176.484 175.176 1.308 RESID 48 (T): CA 61.513 61.513 61.607 -0.094 RESID 48 (T): CB 71.189 71.189 69.786 1.403 RESID 48 (T): H 8.455 8.455 8.616 -0.161 RESID 49 (G): N 111.753 111.753 110.016 1.737 RESID 49 (G): C 173.167 173.167 174.283 -1.116 RESID 49 (G): CA 45.628 45.628 45.596 0.032 RESID 49 (G): H 8.607 8.607 7.567 1.040 RESID 50 (E): N 119.978 119.978 119.905 0.073 RESID 50 (E): HA 4.071 4.071 4.142 -0.071 RESID 50 (E): C 176.629 176.629 176.726 -0.097 RESID 50 (E): CA 56.500 56.500 56.903 -0.403 RESID 50 (E): CB 30.927 30.927 29.920 1.007 RESID 50 (E): H 7.796 7.796 8.291 -0.495 RESID 51 (S): N 115.672 115.672 121.688 -6.016 RESID 51 (S): HA 4.205 4.205 4.465 -0.260 RESID 51 (S): C 176.532 176.532 175.070 1.462 RESID 51 (S): CA 58.320 58.320 59.458 -1.138 RESID 51 (S): CB 64.596 64.596 62.599 1.997 RESID 51 (S): H 8.889 8.889 8.933 -0.044 RESID 52 (Q): N 123.139 123.139 125.336 -2.197 RESID 52 (Q): HA 4.421 4.421 4.194 0.227 RESID 52 (Q): C 177.396 177.396 176.661 0.735 RESID 52 (Q): CA 55.051 55.051 56.792 -1.741 RESID 52 (Q): CB 29.874 29.874 29.147 0.727 RESID 52 (Q): H 9.078 9.078 8.908 0.170 RESID 53 (G): N 105.904 105.904 105.108 0.796 RESID 53 (G): C 172.046 172.046 173.415 -1.369 RESID 53 (G): CA 46.550 46.550 44.389 2.160 RESID 53 (G): H 8.851 8.851 7.887 0.964 RESID 54 (F): N 111.888 111.888 120.592 -8.704 RESID 54 (F): HA 5.253 5.253 4.897 0.356 RESID 54 (F): C 171.570 171.570 173.537 -1.967 RESID 54 (F): CA 55.592 55.592 55.523 0.069 RESID 54 (F): CB 40.806 40.806 40.205 0.601 RESID 54 (F): H 6.827 6.827 7.172 -0.345 RESID 55 (A): N 121.888 121.888 124.325 -2.437 RESID 55 (A): HA 5.032 5.032 5.186 -0.154 RESID 55 (A): C 172.957 172.957 175.023 -2.066 RESID 55 (A): CA 49.477 49.477 49.969 -0.492 RESID 55 (A): H 8.927 8.927 8.219 0.708 RESID 56 (Y): N 115.049 115.049 117.511 -2.462 RESID 56 (Y): HA 5.602 5.602 5.662 -0.060 RESID 56 (Y): C 175.162 175.162 174.419 0.743 RESID 56 (Y): CA 55.444 55.444 56.114 -0.670 RESID 56 (Y): CB 42.189 42.189 42.737 -0.548 RESID 56 (Y): H 9.020 9.020 9.121 -0.101 RESID 57 (L): N 122.745 122.745 122.912 -0.167 RESID 57 (L): HA 4.713 4.713 4.921 -0.208 RESID 57 (L): C 172.371 172.371 174.664 -2.293 RESID 57 (L): CA 54.712 54.712 54.494 0.218 RESID 57 (L): CB 46.754 46.754 45.693 1.061 RESID 57 (L): H 8.706 8.706 8.649 0.057 RESID 58 (K): N 125.469 125.469 128.872 -3.403 RESID 58 (K): HA 4.467 4.467 4.692 -0.225 RESID 58 (K): C 175.152 175.152 174.320 0.832 RESID 58 (K): CA 54.494 54.494 54.606 -0.112 RESID 58 (K): CB 36.479 36.479 33.625 2.854 RESID 58 (K): H 7.948 7.948 8.527 -0.579 RESID 59 (Y): N 126.261 126.261 122.371 3.890 RESID 59 (Y): HA 5.003 5.003 4.754 0.249 RESID 59 (Y): C 176.020 176.020 174.118 1.902 RESID 59 (Y): CA 57.992 57.992 55.399 2.593 RESID 59 (Y): CB 41.715 41.715 40.713 1.002 RESID 59 (Y): H 8.957 8.957 7.796 1.161 RESID 60 (E): N 120.342 120.342 123.074 -2.732 RESID 60 (E): HA 3.839 3.839 4.489 -0.650 RESID 60 (E): C 175.346 175.346 175.841 -0.495 RESID 60 (E): CA 59.057 59.057 56.023 3.034 RESID 60 (E): CB 30.653 30.653 29.971 0.682 RESID 60 (E): H 8.845 8.845 8.577 0.268 RESID 61 (D): N 116.193 116.193 125.407 -9.214 RESID 61 (D): HA 4.915 4.915 4.795 0.120 RESID 61 (D): C 176.659 176.659 176.034 0.625 RESID 61 (D): CA 51.856 51.856 54.990 -3.134 RESID 61 (D): CB 43.726 43.726 42.766 0.960 RESID 61 (D): H 7.922 7.922 8.390 -0.468 RESID 62 (Q): N 125.812 125.812 125.704 0.108 RESID 62 (Q): HA 4.221 4.221 3.998 0.223 RESID 62 (Q): C 178.430 178.430 177.500 0.930 RESID 62 (Q): CA 58.449 58.449 59.301 -0.852 RESID 62 (Q): CB 28.076 28.076 29.066 -0.990 RESID 62 (Q): H 8.964 8.964 8.872 0.092 RESID 63 (R): N 120.943 120.943 119.040 1.903 RESID 63 (R): HA 3.979 3.979 4.052 -0.073 RESID 63 (R): C 179.350 179.350 178.615 0.735 RESID 63 (R): CA 59.398 59.398 59.580 -0.182 RESID 63 (R): CB 29.466 29.466 30.115 -0.649 RESID 63 (R): H 8.965 8.965 8.572 0.393 RESID 64 (S): N 115.358 115.358 115.067 0.291 RESID 64 (S): HA 3.898 3.898 4.212 -0.314 RESID 64 (S): C 174.444 174.444 176.371 -1.927 RESID 64 (S): CA 62.459 62.459 61.912 0.547 RESID 64 (S): CB 62.040 62.040 62.618 -0.578 RESID 64 (S): H 8.065 8.065 8.902 -0.837 RESID 65 (T): N 113.614 113.614 116.496 -2.882 RESID 65 (T): HA 3.751 3.751 4.415 -0.664 RESID 65 (T): C 175.357 175.357 176.645 -1.288 RESID 65 (T): CA 66.292 66.292 65.511 0.781 RESID 65 (T): CB 68.457 68.457 68.855 -0.398 RESID 65 (T): H 7.484 7.484 7.857 -0.373 RESID 66 (I): N 120.736 120.736 122.413 -1.677 RESID 66 (I): HA 3.653 3.653 3.914 -0.262 RESID 66 (I): C 177.518 177.518 178.193 -0.675 RESID 66 (I): CA 64.014 64.014 65.168 -1.154 RESID 66 (I): CB 42.194 42.194 37.406 4.788 RESID 66 (I): H 6.976 6.976 7.488 -0.512 RESID 67 (L): N 117.584 117.584 121.724 -4.140 RESID 67 (L): HA 3.921 3.921 3.950 -0.029 RESID 67 (L): C 179.650 179.650 178.105 1.545 RESID 67 (L): CA 57.452 57.452 58.141 -0.689 RESID 67 (L): CB 42.172 42.172 41.946 0.226 RESID 67 (L): H 7.006 7.006 7.786 -0.780 RESID 68 (A): N 121.025 121.025 120.890 0.135 RESID 68 (A): HA 3.285 3.285 3.720 -0.435 RESID 68 (A): C 179.216 179.216 179.862 -0.646 RESID 68 (A): CA 55.564 55.564 54.813 0.751 RESID 68 (A): CB 18.852 18.852 18.149 0.703 RESID 68 (A): H 8.121 8.121 7.907 0.214 RESID 69 (V): N 117.799 117.799 118.384 -0.585 RESID 69 (V): HA 3.243 3.243 3.533 -0.290 RESID 69 (V): C 178.541 178.541 177.964 0.577 RESID 69 (V): CA 67.237 67.237 67.107 0.130 RESID 69 (V): CB 31.679 31.679 31.747 -0.068 RESID 69 (V): H 8.012 8.012 8.333 -0.321 RESID 70 (D): N 117.013 117.013 117.795 -0.782 RESID 70 (D): HA 4.339 4.339 4.467 -0.128 RESID 70 (D): C 178.330 178.330 177.731 0.599 RESID 70 (D): CA 57.131 57.131 56.835 0.296 RESID 70 (D): CB 40.465 40.465 41.312 -0.847 RESID 70 (D): H 8.216 8.216 8.090 0.126 RESID 71 (N): N 112.777 112.777 116.762 -3.985 RESID 71 (N): HA 4.587 4.587 4.638 -0.051 RESID 71 (N): C 176.314 176.314 177.224 -0.910 RESID 71 (N): CA 55.474 55.474 55.348 0.126 RESID 71 (N): CB 40.592 40.592 39.019 1.573 RESID 71 (N): H 7.582 7.582 8.263 -0.681 RESID 72 (L): N 116.551 116.551 117.573 -1.022 RESID 72 (L): HA 4.494 4.494 4.305 0.189 RESID 72 (L): C 177.500 177.500 176.618 0.882 RESID 72 (L): CA 54.590 54.590 55.821 -1.231 RESID 72 (L): CB 42.862 42.862 42.161 0.701 RESID 72 (L): H 8.201 8.201 8.371 -0.170 RESID 73 (N): N 118.974 118.974 118.377 0.597 RESID 73 (N): HA 4.392 4.392 4.817 -0.425 RESID 73 (N): C 177.151 177.151 176.647 0.504 RESID 73 (N): CA 56.276 56.276 54.907 1.369 RESID 73 (N): CB 38.853 38.853 37.749 1.103 RESID 73 (N): H 7.406 7.406 7.734 -0.328 RESID 74 (G): N 116.478 116.478 113.713 2.765 RESID 74 (G): C 172.756 172.756 173.513 -0.757 RESID 74 (G): CA 45.662 45.662 45.125 0.537 RESID 74 (G): H 9.106 9.106 9.056 0.050 RESID 75 (F): N 123.853 123.853 122.827 1.026 RESID 75 (F): HA 4.328 4.328 4.595 -0.267 RESID 75 (F): C 175.065 175.065 174.291 0.774 RESID 75 (F): CA 58.371 58.371 57.538 0.833 RESID 75 (F): CB 40.947 40.947 40.491 0.456 RESID 75 (F): H 8.074 8.074 8.098 -0.024 RESID 76 (K): N 126.700 126.700 127.123 -0.423 RESID 76 (K): HA 4.536 4.536 4.458 0.078 RESID 76 (K): C 175.395 175.395 175.697 -0.302 RESID 76 (K): CA 56.227 56.227 55.445 0.782 RESID 76 (K): CB 32.969 32.969 32.861 0.108 RESID 76 (K): H 7.766 7.766 8.054 -0.288 RESID 77 (I): N 120.686 120.686 125.675 -4.989 RESID 77 (I): HA 4.231 4.231 4.183 0.048 RESID 77 (I): C 177.605 177.605 176.481 1.124 RESID 77 (I): CA 59.981 59.981 59.873 0.108 RESID 77 (I): CB 40.409 40.409 38.128 2.281 RESID 77 (I): H 8.005 8.005 8.775 -0.770 RESID 78 (G): N 118.352 118.352 117.067 1.285 RESID 78 (G): C 175.639 175.639 175.238 0.401 RESID 78 (G): CA 47.227 47.227 45.336 1.891 RESID 78 (G): H 9.800 9.800 8.722 1.078 RESID 79 (G): N 104.167 104.167 104.724 -0.557 RESID 79 (G): C 173.371 173.371 174.298 -0.927 RESID 79 (G): CA 45.037 45.037 44.633 0.404 RESID 79 (G): H 8.795 8.795 8.055 0.740 RESID 80 (R): N 119.090 119.090 122.999 -3.909 RESID 80 (R): HA 4.590 4.590 4.483 0.107 RESID 80 (R): C 174.563 174.563 175.219 -0.656 RESID 80 (R): CA 54.615 54.615 53.633 0.982 RESID 80 (R): CB 33.487 33.487 29.905 3.582 RESID 80 (R): H 7.281 7.281 7.580 -0.298 RESID 81 (A): N 126.039 126.039 129.293 -3.254 RESID 81 (A): HA 4.216 4.216 4.528 -0.312 RESID 81 (A): C 177.149 177.149 177.220 -0.071 RESID 81 (A): CA 51.081 51.081 51.743 -0.662 RESID 81 (A): CB 19.226 19.226 19.478 -0.252 RESID 81 (A): H 8.651 8.651 8.815 -0.164 RESID 82 (L): N 125.451 125.451 125.553 -0.102 RESID 82 (L): HA 4.390 4.390 4.364 0.026 RESID 82 (L): C 177.498 177.498 176.453 1.045 RESID 82 (L): CA 56.065 56.065 54.683 1.382 RESID 82 (L): CB 43.267 43.267 42.083 1.185 RESID 82 (L): H 8.805 8.805 9.055 -0.250 RESID 83 (K): N 123.253 123.253 125.834 -2.581 RESID 83 (K): C 174.892 174.892 175.118 -0.226 RESID 83 (K): CA 54.892 54.892 54.959 -0.067 RESID 83 (K): H 7.768 7.768 8.600 -0.832 RESID 84 (I): N 125.577 125.577 126.236 -0.659 RESID 84 (I): HA 5.581 5.581 5.049 0.532 RESID 84 (I): C 174.901 174.901 175.824 -0.923 RESID 84 (I): CA 58.803 58.803 58.716 0.087 RESID 84 (I): CB 40.306 40.306 38.138 2.168 RESID 84 (I): H 8.616 8.616 8.537 0.079 RESID 85 (D): N 125.373 125.373 127.687 -2.314 RESID 85 (D): HA 4.909 4.909 5.116 -0.207 RESID 85 (D): C 174.826 174.826 175.120 -0.294 RESID 85 (D): CA 52.372 52.372 52.600 -0.228 RESID 85 (D): CB 45.290 45.290 43.932 1.358 RESID 85 (D): H 8.907 8.907 8.836 0.071 RESID 86 (H): N 121.396 121.396 119.132 2.264 RESID 86 (H): CA 57.540 57.540 56.653 0.888 RESID 86 (H): CB 30.985 30.985 31.638 -0.653 RESID 86 (H): H 8.970 8.970 8.850 0.120 RESID 87 (T): N 116.761 116.761 118.296 -1.535 RESID 87 (T): HA 4.652 4.652 4.590 0.062 RESID 87 (T): C 171.272 171.272 172.179 -0.907 RESID 87 (T): CA 60.710 60.710 61.103 -0.393 RESID 87 (T): CB 69.764 69.764 69.904 -0.140 RESID 87 (T): H 8.557 8.557 8.595 -0.038 RESID 88 (F): N 120.343 120.343 120.714 -0.371 RESID 88 (F): HA 5.273 5.273 5.064 0.209 RESID 88 (F): C 174.288 174.288 172.836 1.452 RESID 88 (F): CA 55.959 55.959 55.406 0.553 RESID 88 (F): CB 41.079 41.079 41.516 -0.437 RESID 88 (F): H 8.114 8.114 7.939 0.175 RESID 89 (Y): N 123.043 123.043 124.308 -1.265 RESID 89 (Y): HA 4.026 4.026 4.685 -0.659 RESID 89 (Y): C 173.155 173.155 173.364 -0.209 RESID 89 (Y): CA 57.493 57.493 57.493 -0.000 RESID 89 (Y): CB 39.829 39.829 42.931 -3.102 RESID 89 (Y): H 8.176 8.176 8.801 -0.625 RESID 90 (R): N 129.004 129.004 127.121 1.883 RESID 90 (R): HA 4.398 4.398 4.381 0.017 RESID 90 (R): CA 51.548 51.548 52.054 -0.506 RESID 90 (R): CB 30.882 30.882 30.026 0.856 RESID 90 (R): H 7.078 7.078 8.237 -1.159 RESID 91 (P): HA 4.155 4.155 3.842 0.313 RESID 91 (P): C 176.340 176.340 176.516 -0.176 RESID 91 (P): CA 62.454 62.454 62.354 0.100 RESID 91 (P): CB 33.072 33.072 31.358 1.714 RESID 92 (K): N 119.682 119.682 124.110 -4.428 RESID 92 (K): CA 54.711 54.711 55.345 -0.634 RESID 92 (K): H 8.644 8.644 8.595 0.049 RESID 93 (R): C 178.899 178.899 178.484 0.415 RESID 93 (R): CA 59.125 59.125 58.584 0.541 RESID 94 (S): N 112.166 112.166 115.069 -2.903 RESID 94 (S): HA 4.176 4.176 4.357 -0.181 RESID 94 (S): C 175.776 175.776 175.269 0.507 RESID 94 (S): CA 60.031 60.031 60.574 -0.543 RESID 94 (S): CB 62.152 62.152 62.924 -0.772 RESID 94 (S): H 8.299 8.299 8.308 -0.009 RESID 95 (L): N 122.179 122.179 121.556 0.623 RESID 95 (L): HA 4.651 4.651 4.742 -0.091 RESID 95 (L): C 175.381 175.381 176.961 -1.580 RESID 95 (L): CA 53.934 53.934 53.740 0.194 RESID 95 (L): CB 41.861 41.861 42.903 -1.042 RESID 95 (L): H 7.159 7.159 7.560 -0.401 RESID 96 (Q): N 118.834 118.834 121.182 -2.348 RESID 96 (Q): HA 4.030 4.030 4.276 -0.246 RESID 96 (Q): C 177.751 177.751 177.605 0.146 RESID 96 (Q): CA 60.705 60.705 59.393 1.312 RESID 96 (Q): CB 28.822 28.822 28.331 0.491 RESID 96 (Q): H 7.329 7.329 7.881 -0.552 RESID 97 (K): N 116.469 116.469 119.980 -3.511 RESID 97 (K): HA 4.060 4.060 4.002 0.058 RESID 97 (K): C 179.164 179.164 179.028 0.136 RESID 97 (K): CA 59.430 59.430 59.313 0.117 RESID 97 (K): CB 31.511 31.511 31.828 -0.317 RESID 97 (K): H 8.614 8.614 8.243 0.371 RESID 98 (Y): N 124.165 124.165 121.443 2.722 RESID 98 (Y): HA 4.079 4.079 3.999 0.080 RESID 98 (Y): C 177.316 177.316 177.723 -0.407 RESID 98 (Y): CA 62.205 62.205 61.985 0.220 RESID 98 (Y): CB 37.162 37.162 38.302 -1.140 RESID 98 (Y): H 7.585 7.585 7.631 -0.046 RESID 99 (Y): N 117.955 117.955 116.805 1.150 RESID 99 (Y): HA 5.078 5.078 4.248 0.830 RESID 99 (Y): C 180.957 180.957 178.311 2.646 RESID 99 (Y): CA 57.741 57.741 61.050 -3.309 RESID 99 (Y): CB 37.083 37.083 37.782 -0.699 RESID 99 (Y): H 8.660 8.660 7.452 1.208 RESID 100 (E): N 118.796 118.796 119.976 -1.180 RESID 100 (E): HA 4.024 4.024 3.924 0.100 RESID 100 (E): C 178.571 178.571 178.219 0.352 RESID 100 (E): CA 59.400 59.400 59.082 0.318 RESID 100 (E): CB 29.660 29.660 29.719 -0.059 RESID 100 (E): H 8.263 8.263 8.784 -0.521 RESID 101 (A): N 123.346 123.346 121.380 1.966 RESID 101 (A): HA 4.244 4.244 3.997 0.247 RESID 101 (A): C 181.331 181.331 179.760 1.571 RESID 101 (A): CA 54.851 54.851 54.882 -0.031 RESID 101 (A): CB 18.559 18.559 18.398 0.162 RESID 101 (A): H 7.966 7.966 7.853 0.113 RESID 102 (V): N 120.241 120.241 118.493 1.748 RESID 102 (V): HA 3.713 3.713 3.605 0.108 RESID 102 (V): C 176.967 176.967 178.158 -1.191 RESID 102 (V): CA 67.433 67.433 66.390 1.043 RESID 102 (V): CB 31.721 31.721 31.735 -0.014 RESID 102 (V): H 8.331 8.331 7.515 0.816 RESID 103 (K): N 120.001 120.001 119.322 0.679 RESID 103 (K): HA 3.859 3.859 4.072 -0.213 RESID 103 (K): C 178.500 178.500 178.538 -0.038 RESID 103 (K): CA 59.652 59.652 58.651 1.001 RESID 103 (K): CB 32.040 32.040 31.505 0.535 RESID 103 (K): H 8.201 8.201 8.008 0.193 RESID 104 (E): N 116.335 116.335 119.355 -3.020 RESID 104 (E): HA 3.928 3.928 4.081 -0.153 RESID 104 (E): C 178.645 178.645 178.135 0.510 RESID 104 (E): CA 59.110 59.110 59.224 -0.114 RESID 104 (E): CB 29.607 29.607 29.106 0.501 RESID 104 (E): H 7.909 7.909 7.972 -0.063 RESID 105 (E): N 119.210 119.210 116.956 2.254 RESID 105 (E): HA 3.844 3.844 4.308 -0.464 RESID 105 (E): C 178.613 178.613 178.912 -0.299 RESID 105 (E): CA 58.162 58.162 57.521 0.641 RESID 105 (E): CB 29.754 29.754 29.989 -0.235 RESID 105 (E): H 7.257 7.257 7.746 -0.489 RESID 106 (L): N 117.408 117.408 119.555 -2.147 RESID 106 (L): HA 3.976 3.976 4.325 -0.349 RESID 106 (L): C 178.646 178.646 178.350 0.296 RESID 106 (L): CA 56.699 56.699 56.225 0.474 RESID 106 (L): CB 40.455 40.455 41.664 -1.209 RESID 106 (L): H 8.169 8.169 7.264 0.905 RESID 107 (D): N 119.073 119.073 120.665 -1.592 RESID 107 (D): HA 4.521 4.521 4.322 0.199 RESID 107 (D): C 177.069 177.069 177.539 -0.470 RESID 107 (D): CA 55.099 55.099 57.970 -2.871 RESID 107 (D): CB 40.670 40.670 40.781 -0.111 RESID 107 (D): H 8.003 8.003 8.399 -0.396 RESID 108 (R): N 120.705 120.705 117.066 3.639 RESID 108 (R): HA 4.067 4.067 4.111 -0.044 RESID 108 (R): C 176.990 176.990 177.444 -0.454 RESID 108 (R): CA 57.517 57.517 58.646 -1.129 RESID 108 (R): CB 30.407 30.407 29.916 0.491 RESID 108 (R): H 7.603 7.603 7.769 -0.166 RESID 109 (D): N 120.246 120.246 118.676 1.570 RESID 109 (D): HA 4.521 4.521 4.654 -0.133 RESID 109 (D): C 176.630 176.630 178.286 -1.656 RESID 109 (D): CA 55.028 55.028 55.586 -0.558 RESID 109 (D): CB 40.936 40.936 42.074 -1.138 RESID 109 (D): H 8.226 8.226 7.991 0.235 RESID 110 (I): N 120.386 120.386 120.956 -0.570 RESID 110 (I): HA 3.987 3.987 3.879 0.108 RESID 110 (I): C 176.996 176.996 177.512 -0.516 RESID 110 (I): CA 62.241 62.241 62.906 -0.665 RESID 110 (I): CB 38.359 38.359 36.627 1.732 RESID 110 (I): H 7.863 7.863 8.186 -0.323 RESID 111 (V): N 122.548 122.548 118.490 4.058 RESID 111 (V): HA 3.946 3.946 3.724 0.222 RESID 111 (V): C 176.938 176.938 176.025 0.913 RESID 111 (V): CA 63.499 63.499 64.924 -1.425 RESID 111 (V): CB 32.223 32.223 32.174 0.049 RESID 111 (V): H 8.016 8.016 7.885 0.131 RESID 112 (S): N 117.984 117.984 113.905 4.079 RESID 112 (S): HA 4.317 4.317 4.391 -0.074 RESID 112 (S): C 175.154 175.154 173.749 1.405 RESID 112 (S): CA 59.025 59.025 58.560 0.465 RESID 112 (S): CB 63.419 63.419 62.965 0.454 RESID 112 (S): H 8.187 8.187 7.623 0.564 RESID 113 (K): N 122.727 122.727 127.635 -4.908 RESID 113 (K): HA 4.209 4.209 4.507 -0.298 RESID 113 (K): C 176.713 176.713 176.579 0.134 RESID 113 (K): CA 56.844 56.844 55.687 1.157 RESID 113 (K): CB 32.794 32.794 34.108 -1.314 RESID 113 (K): H 8.152 8.152 7.805 0.347 RESID 114 (N): N 118.886 118.886 120.551 -1.665 RESID 114 (N): C 175.227 175.227 175.476 -0.249 RESID 114 (N): CA 53.549 53.549 53.581 -0.032 RESID 114 (N): H 8.261 8.261 8.482 -0.221 RESID 115 (N): N 119.345 119.345 115.951 3.394 RESID 115 (N): C 174.896 174.896 174.176 0.720 RESID 115 (N): CA 53.476 53.476 53.289 0.187 RESID 115 (N): H 8.257 8.257 8.631 -0.374 RESID 116 (A): N 123.669 123.669 125.152 -1.483 RESID 116 (A): HA 4.254 4.254 4.404 -0.150 RESID 116 (A): C 177.567 177.567 178.163 -0.596 RESID 116 (A): CA 52.678 52.678 51.913 0.765 RESID 116 (A): CB 19.243 19.243 18.834 0.409 RESID 116 (A): H 8.094 8.094 8.452 -0.358 RESID 117 (E): N 120.083 120.083 120.522 -0.439 RESID 117 (E): C 175.564 175.564 175.712 -0.148 RESID 117 (E): CA 56.602 56.602 57.317 -0.715 RESID 117 (E): H 8.221 8.221 8.656 -0.435 N HA C CA CB H RESID 3 (M): -2.003 -0.125 0.158 0.071 -0.626 -0.693 RESID 4 (G): 1.418 ----- -1.015 0.369 ----- 0.260 RESID 5 (N): 0.659 0.086 -1.060 -0.868 0.495 -0.476 RESID 6 (E): 3.812 0.007 -0.079 0.438 0.098 0.197 RESID 7 (Y): -0.081 -0.076 0.736 1.226 -0.318 0.304 RESID 8 (K): -5.858 -0.074 -0.496 -0.292 1.973 -0.955 RESID 9 (D): -2.059 0.042 -0.079 -1.059 0.231 -0.054 RESID 10 (N): 3.656 0.316 0.498 -0.236 1.080 -0.057 RESID 11 (A): 1.353 -0.066 ----- 1.460 -1.154 0.945 RESID 12 (Y): ----- 0.267 4.217 1.506 2.569 ----- RESID 13 (I): -1.129 -0.082 -0.137 1.100 -0.918 1.167 RESID 14 (Y): -2.233 -0.668 -0.866 -0.081 -0.323 0.203 RESID 15 (I): -0.303 -0.323 -1.805 0.436 -0.235 -0.176 RESID 16 (G): -0.014 ----- -0.312 0.269 ----- 1.700 RESID 17 (N): -4.063 -0.171 -0.410 -1.500 -0.298 0.050 RESID 18 (L): -9.965 -0.530 1.755 0.242 -1.837 0.077 RESID 19 (N): 5.138 -0.308 1.089 0.336 -0.358 0.111 RESID 20 (R): 5.168 -0.214 -0.476 0.301 -0.247 0.345 RESID 21 (E): 0.715 -0.052 0.859 0.427 0.923 0.819 RESID 22 (L): -5.636 0.093 1.667 0.575 -0.100 -0.448 RESID 23 (T): -0.440 -0.487 -0.546 0.430 0.138 -0.501 RESID 24 (E): -2.718 -0.495 -0.158 2.458 -1.603 0.751 RESID 25 (G): -2.685 ----- -0.291 0.491 ----- 0.601 RESID 26 (D): -0.216 0.116 -0.708 -0.119 0.833 0.376 RESID 27 (I): -1.645 -0.095 -0.014 0.605 -0.390 0.044 RESID 28 (L): -0.884 -0.359 1.373 0.725 -0.563 0.046 RESID 29 (T): 4.270 -0.139 0.130 0.555 -0.394 0.890 RESID 30 (V): -0.042 -0.025 0.605 0.196 1.753 0.171 RESID 31 (F): -4.561 -0.480 1.948 2.268 -0.112 0.804 RESID 32 (S): 4.316 0.898 -2.915 0.818 0.140 0.545 RESID 33 (E): -3.221 -0.089 -1.475 -0.447 0.460 -0.831 RESID 34 (Y): -5.734 -0.056 -2.332 -0.315 0.685 -0.721 RESID 35 (G): -0.825 ----- -3.528 -0.561 ----- -0.375 RESID 36 (V): 0.564 0.070 ----- 0.945 1.069 0.961 RESID 37 (P): ----- -0.294 0.781 -0.233 0.343 ----- RESID 38 (V): -7.960 -0.155 -0.080 0.700 -2.053 1.175 RESID 39 (D): -3.648 0.010 -0.017 -1.348 1.739 -0.835 RESID 40 (V): -0.366 0.134 -3.514 -0.137 -0.585 -0.812 RESID 41 (I): -4.258 0.034 1.416 1.180 ----- -0.208 RESID 42 (L): -0.777 -0.779 -0.875 0.355 -2.257 -1.116 RESID 43 (S): -1.898 -0.777 0.321 -0.221 -0.233 -1.075 RESID 44 (R): 2.603 -0.386 -0.327 -0.204 0.003 0.064 RESID 45 (D): 0.827 -0.296 0.224 -0.445 0.765 -0.004 RESID 46 (E): 0.251 -0.347 -0.911 0.168 -0.107 0.168 RESID 47 (N): -1.067 -0.000 -0.238 0.501 0.121 0.037 RESID 48 (T): -4.789 -0.144 1.308 -0.094 1.403 -0.161 RESID 49 (G): 1.737 ----- -1.116 0.032 ----- 1.040 RESID 50 (E): 0.073 -0.071 -0.097 -0.403 1.007 -0.495 RESID 51 (S): -6.016 -0.260 1.462 -1.138 1.997 -0.044 RESID 52 (Q): -2.197 0.227 0.735 -1.741 0.727 0.170 RESID 53 (G): 0.796 ----- -1.369 2.160 ----- 0.964 RESID 54 (F): -8.704 0.356 -1.967 0.069 0.601 -0.345 RESID 55 (A): -2.437 -0.154 -2.066 -0.492 ----- 0.708 RESID 56 (Y): -2.462 -0.060 0.743 -0.670 -0.548 -0.101 RESID 57 (L): -0.167 -0.208 -2.293 0.218 1.061 0.057 RESID 58 (K): -3.403 -0.225 0.832 -0.112 2.854 -0.579 RESID 59 (Y): 3.890 0.249 1.902 2.593 1.002 1.161 RESID 60 (E): -2.732 -0.650 -0.495 3.034 0.682 0.268 RESID 61 (D): -9.214 0.120 0.625 -3.134 0.960 -0.468 RESID 62 (Q): 0.108 0.223 0.930 -0.852 -0.990 0.092 RESID 63 (R): 1.903 -0.073 0.735 -0.182 -0.649 0.393 RESID 64 (S): 0.291 -0.314 -1.927 0.547 -0.578 -0.837 RESID 65 (T): -2.882 -0.664 -1.288 0.781 -0.398 -0.373 RESID 66 (I): -1.677 -0.262 -0.675 -1.154 4.788 -0.512 RESID 67 (L): -4.140 -0.029 1.545 -0.689 0.226 -0.780 RESID 68 (A): 0.135 -0.435 -0.646 0.751 0.703 0.214 RESID 69 (V): -0.585 -0.290 0.577 0.130 -0.068 -0.321 RESID 70 (D): -0.782 -0.128 0.599 0.296 -0.847 0.126 RESID 71 (N): -3.985 -0.051 -0.910 0.126 1.573 -0.681 RESID 72 (L): -1.022 0.189 0.882 -1.231 0.701 -0.170 RESID 73 (N): 0.597 -0.425 0.504 1.369 1.103 -0.328 RESID 74 (G): 2.765 ----- -0.757 0.537 ----- 0.050 RESID 75 (F): 1.026 -0.267 0.774 0.833 0.456 -0.024 RESID 76 (K): -0.423 0.078 -0.302 0.782 0.108 -0.288 RESID 77 (I): -4.989 0.048 1.124 0.108 2.281 -0.770 RESID 78 (G): 1.285 ----- 0.401 1.891 ----- 1.078 RESID 79 (G): -0.557 ----- -0.927 0.404 ----- 0.740 RESID 80 (R): -3.909 0.107 -0.656 0.982 3.582 -0.298 RESID 81 (A): -3.254 -0.312 -0.071 -0.662 -0.252 -0.164 RESID 82 (L): -0.102 0.026 1.045 1.382 1.185 -0.250 RESID 83 (K): -2.581 ----- -0.226 -0.067 ----- -0.832 RESID 84 (I): -0.659 0.532 -0.923 0.087 2.168 0.079 RESID 85 (D): -2.314 -0.207 -0.294 -0.228 1.358 0.071 RESID 86 (H): 2.264 ----- ----- 0.888 -0.653 0.120 RESID 87 (T): -1.535 0.062 -0.907 -0.393 -0.140 -0.038 RESID 88 (F): -0.371 0.209 1.452 0.553 -0.437 0.175 RESID 89 (Y): -1.265 -0.659 -0.209 -0.000 -3.102 -0.625 RESID 90 (R): 1.883 0.017 ----- -0.506 0.856 -1.159 RESID 91 (P): ----- 0.313 -0.176 0.100 1.714 ----- RESID 92 (K): -4.428 ----- ----- -0.634 ----- 0.049 RESID 93 (R): ----- ----- 0.415 0.541 ----- ----- RESID 94 (S): -2.903 -0.181 0.507 -0.543 -0.772 -0.009 RESID 95 (L): 0.623 -0.091 -1.580 0.194 -1.042 -0.401 RESID 96 (Q): -2.348 -0.246 0.146 1.312 0.491 -0.552 RESID 97 (K): -3.511 0.058 0.136 0.117 -0.317 0.371 RESID 98 (Y): 2.722 0.080 -0.407 0.220 -1.140 -0.046 RESID 99 (Y): 1.150 0.830 2.646 -3.309 -0.699 1.208 RESID 100 (E): -1.180 0.100 0.352 0.318 -0.059 -0.521 RESID 101 (A): 1.966 0.247 1.571 -0.031 0.162 0.113 RESID 102 (V): 1.748 0.108 -1.191 1.043 -0.014 0.816 RESID 103 (K): 0.679 -0.213 -0.038 1.001 0.535 0.193 RESID 104 (E): -3.020 -0.153 0.510 -0.114 0.501 -0.063 RESID 105 (E): 2.254 -0.464 -0.299 0.641 -0.235 -0.489 RESID 106 (L): -2.147 -0.349 0.296 0.474 -1.209 0.905 RESID 107 (D): -1.592 0.199 -0.470 -2.871 -0.111 -0.396 RESID 108 (R): 3.639 -0.044 -0.454 -1.129 0.491 -0.166 RESID 109 (D): 1.570 -0.133 -1.656 -0.558 -1.138 0.235 RESID 110 (I): -0.570 0.108 -0.516 -0.665 1.732 -0.323 RESID 111 (V): 4.058 0.222 0.913 -1.425 0.049 0.131 RESID 112 (S): 4.079 -0.074 1.405 0.465 0.454 0.564 RESID 113 (K): -4.908 -0.298 0.134 1.157 -1.314 0.347 RESID 114 (N): -1.665 ----- -0.249 -0.032 ----- -0.221 RESID 115 (N): 3.394 ----- 0.720 0.187 ----- -0.374 RESID 116 (A): -1.483 -0.150 -0.596 0.765 0.409 -0.358 RESID 117 (E): -0.439 ----- -0.148 -0.715 ----- -0.435 DATA CS_STAT_INFO N RMS: 3.144 ppm Count: 111 Average Difference: 0.939 +/- 3.014 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 118 Average Difference: 0.054 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.187 ppm Count: 111 Average Difference: 0.053 +/- 1.191 ppm DATA CS_STAT_INFO CA RMS: 1.008 ppm Count: 116 Average Difference: -0.147 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 1.213 ppm Count: 99 Average Difference: -0.231 +/- 1.197 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 111 Average Difference: -0.008 +/- 0.577 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.286 4.286 4.769 -0.483 RESID 2 (A): C 177.853 177.853 178.601 -0.748 RESID 2 (A): CA 52.661 52.661 51.732 0.929 RESID 2 (A): CB 19.308 19.308 19.436 -0.128 RESID 3 (M): N 119.404 119.404 117.660 1.744 RESID 3 (M): HA 4.435 4.435 4.319 0.116 RESID 3 (M): C 176.731 176.731 177.621 -0.890 RESID 3 (M): CA 55.503 55.503 57.610 -2.107 RESID 3 (M): CB 32.795 32.795 32.247 0.548 RESID 3 (M): H 8.530 8.530 8.095 0.435 RESID 4 (G): N 109.968 109.968 107.336 2.632 RESID 4 (G): C 174.057 174.057 175.112 -1.055 RESID 4 (G): CA 45.363 45.363 46.560 -1.197 RESID 4 (G): H 8.414 8.414 8.762 -0.348 RESID 5 (N): N 118.659 118.659 116.600 2.059 RESID 5 (N): HA 4.606 4.606 4.665 -0.059 RESID 5 (N): C 175.443 175.443 175.499 -0.056 RESID 5 (N): CA 53.530 53.530 53.865 -0.335 RESID 5 (N): CB 38.876 38.876 38.280 0.596 RESID 5 (N): H 8.326 8.326 7.772 0.554 RESID 6 (E): N 120.909 120.909 120.243 0.666 RESID 6 (E): HA 4.097 4.097 4.141 -0.044 RESID 6 (E): C 176.261 176.261 176.644 -0.383 RESID 6 (E): CA 57.171 57.171 57.701 -0.530 RESID 6 (E): CB 29.715 29.715 31.008 -1.292 RESID 6 (E): H 8.633 8.633 7.549 1.084 RESID 7 (Y): N 120.283 120.283 117.627 2.656 RESID 7 (Y): HA 4.440 4.440 4.626 -0.186 RESID 7 (Y): C 175.789 175.789 176.236 -0.447 RESID 7 (Y): CA 58.061 58.061 57.438 0.623 RESID 7 (Y): CB 38.193 38.193 39.897 -1.704 RESID 7 (Y): H 8.069 8.069 7.840 0.229 RESID 8 (K): N 121.780 121.780 121.801 -0.021 RESID 8 (K): HA 4.107 4.107 4.377 -0.270 RESID 8 (K): C 175.970 175.970 176.514 -0.544 RESID 8 (K): CA 56.550 56.550 56.543 0.007 RESID 8 (K): CB 33.141 33.141 31.671 1.470 RESID 8 (K): H 7.868 7.868 9.317 -1.449 RESID 9 (D): N 119.825 119.825 124.028 -4.203 RESID 9 (D): HA 4.577 4.577 4.525 0.052 RESID 9 (D): C 175.979 175.979 176.536 -0.557 RESID 9 (D): CA 54.608 54.608 56.081 -1.473 RESID 9 (D): CB 41.455 41.455 41.417 0.038 RESID 9 (D): H 8.164 8.164 8.251 -0.087 RESID 10 (N): N 119.410 119.410 117.201 2.209 RESID 10 (N): HA 4.935 4.935 5.158 -0.223 RESID 10 (N): C 174.654 174.654 174.515 0.139 RESID 10 (N): CA 52.792 52.792 53.400 -0.608 RESID 10 (N): CB 38.554 38.554 38.381 0.173 RESID 10 (N): H 8.284 8.284 8.449 -0.165 RESID 11 (A): N 122.716 122.716 123.199 -0.483 RESID 11 (A): HA 4.521 4.521 4.486 0.035 RESID 11 (A): CA 53.148 53.148 52.253 0.895 RESID 11 (A): CB 19.223 19.223 18.509 0.714 RESID 11 (A): H 8.260 8.260 7.317 0.943 RESID 12 (Y): HA 4.943 4.943 6.038 -1.095 RESID 12 (Y): C 177.075 177.075 175.587 1.488 RESID 12 (Y): CA 57.314 57.314 56.410 0.904 RESID 12 (Y): CB 42.614 42.614 43.590 -0.976 RESID 13 (I): N 114.211 114.211 114.896 -0.685 RESID 13 (I): HA 4.981 4.981 4.914 0.067 RESID 13 (I): C 174.500 174.500 173.846 0.654 RESID 13 (I): CA 60.380 60.380 60.198 0.182 RESID 13 (I): CB 39.792 39.792 42.010 -2.218 RESID 13 (I): H 9.358 9.358 8.792 0.566 RESID 14 (Y): N 124.891 124.891 127.851 -2.960 RESID 14 (Y): HA 4.579 4.579 4.874 -0.295 RESID 14 (Y): C 173.192 173.192 174.343 -1.151 RESID 14 (Y): CA 56.202 56.202 56.722 -0.520 RESID 14 (Y): CB 40.163 40.163 39.360 0.803 RESID 14 (Y): H 9.163 9.163 9.281 -0.118 RESID 15 (I): N 127.801 127.801 128.023 -0.222 RESID 15 (I): HA 4.210 4.210 4.216 -0.006 RESID 15 (I): C 173.823 173.823 176.126 -2.303 RESID 15 (I): CA 59.616 59.616 58.834 0.782 RESID 15 (I): CB 39.735 39.735 36.895 2.840 RESID 15 (I): H 8.569 8.569 8.466 0.103 RESID 16 (G): N 112.441 112.441 113.758 -1.317 RESID 16 (G): C 173.159 173.159 173.636 -0.477 RESID 16 (G): CA 43.244 43.244 42.984 0.260 RESID 16 (G): H 9.354 9.354 8.200 1.154 RESID 17 (N): N 114.797 114.797 119.323 -4.526 RESID 17 (N): HA 4.347 4.347 4.715 -0.368 RESID 17 (N): C 174.834 174.834 175.455 -0.621 RESID 17 (N): CA 53.214 53.214 54.024 -0.810 RESID 17 (N): CB 37.826 37.826 37.930 -0.104 RESID 17 (N): H 8.552 8.552 8.605 -0.053 RESID 18 (L): N 114.526 114.526 125.604 -11.078 RESID 18 (L): HA 3.994 3.994 4.531 -0.537 RESID 18 (L): C 177.948 177.948 175.774 2.174 RESID 18 (L): CA 53.772 53.772 53.580 0.192 RESID 18 (L): CB 42.385 42.385 44.561 -2.176 RESID 18 (L): H 7.743 7.743 7.996 -0.253 RESID 19 (N): N 122.718 122.718 117.351 5.367 RESID 19 (N): HA 4.302 4.302 4.831 -0.529 RESID 19 (N): C 178.040 178.040 176.486 1.554 RESID 19 (N): CA 54.421 54.421 51.717 2.704 RESID 19 (N): CB 38.580 38.580 39.746 -1.167 RESID 19 (N): H 8.758 8.758 8.534 0.224 RESID 20 (R): N 128.821 128.821 125.099 3.722 RESID 20 (R): HA 3.790 3.790 4.157 -0.367 RESID 20 (R): C 175.566 175.566 176.613 -1.047 RESID 20 (R): CA 58.775 58.775 58.372 0.403 RESID 20 (R): CB 29.642 29.642 29.436 0.206 RESID 20 (R): H 8.997 8.997 8.889 0.108 RESID 21 (E): N 117.438 117.438 118.017 -0.579 RESID 21 (E): HA 4.214 4.214 4.294 -0.080 RESID 21 (E): C 177.076 177.076 176.090 0.986 RESID 21 (E): CA 56.677 56.677 56.455 0.222 RESID 21 (E): CB 30.451 30.451 30.062 0.389 RESID 21 (E): H 9.043 9.043 8.226 0.817 RESID 22 (L): N 116.311 116.311 123.215 -6.904 RESID 22 (L): HA 4.491 4.491 4.473 0.018 RESID 22 (L): C 178.389 178.389 175.306 3.083 RESID 22 (L): CA 55.496 55.496 54.287 1.209 RESID 22 (L): CB 42.148 42.148 42.487 -0.339 RESID 22 (L): H 7.183 7.183 7.516 -0.333 RESID 23 (T): N 113.850 113.850 116.338 -2.488 RESID 23 (T): HA 4.289 4.289 4.573 -0.284 RESID 23 (T): C 175.229 175.229 175.499 -0.270 RESID 23 (T): CA 59.895 59.895 59.896 -0.001 RESID 23 (T): CB 71.989 71.989 71.424 0.565 RESID 23 (T): H 8.743 8.743 7.899 0.844 RESID 24 (E): N 119.724 119.724 121.065 -1.341 RESID 24 (E): HA 3.591 3.591 3.958 -0.367 RESID 24 (E): C 178.597 178.597 178.953 -0.356 RESID 24 (E): CA 63.490 63.490 60.870 2.620 RESID 24 (E): CB 27.433 27.433 28.775 -1.342 RESID 24 (E): H 9.641 9.641 8.986 0.655 RESID 25 (G): N 104.430 104.430 107.575 -3.145 RESID 25 (G): C 175.425 175.425 176.058 -0.633 RESID 25 (G): CA 47.334 47.334 46.954 0.380 RESID 25 (G): H 8.423 8.423 8.630 -0.207 RESID 26 (D): N 123.128 123.128 123.363 -0.235 RESID 26 (D): HA 4.530 4.530 4.563 -0.033 RESID 26 (D): C 177.878 177.878 178.404 -0.526 RESID 26 (D): CA 57.429 57.429 56.657 0.771 RESID 26 (D): CB 41.612 41.612 41.086 0.526 RESID 26 (D): H 7.859 7.859 7.615 0.244 RESID 27 (I): N 118.864 118.864 120.865 -2.001 RESID 27 (I): HA 3.534 3.534 3.767 -0.233 RESID 27 (I): C 178.225 178.225 178.373 -0.148 RESID 27 (I): CA 65.627 65.627 65.326 0.301 RESID 27 (I): CB 37.614 37.614 38.061 -0.447 RESID 27 (I): H 8.055 8.055 7.877 0.178 RESID 28 (L): N 119.416 119.416 118.896 0.520 RESID 28 (L): HA 3.861 3.861 4.034 -0.173 RESID 28 (L): C 179.884 179.884 179.141 0.743 RESID 28 (L): CA 58.758 58.758 57.539 1.219 RESID 28 (L): CB 41.137 41.137 41.260 -0.123 RESID 28 (L): H 8.423 8.423 8.491 -0.068 RESID 29 (T): N 119.586 119.586 116.355 3.231 RESID 29 (T): HA 3.790 3.790 3.901 -0.111 RESID 29 (T): C 176.530 176.530 176.662 -0.132 RESID 29 (T): CA 67.322 67.322 67.233 0.089 RESID 29 (T): CB 68.372 68.372 68.750 -0.378 RESID 29 (T): H 8.552 8.552 7.681 0.871 RESID 30 (V): N 119.948 119.948 117.217 2.731 RESID 30 (V): HA 3.601 3.601 3.686 -0.085 RESID 30 (V): C 178.670 178.670 177.425 1.245 RESID 30 (V): CA 66.081 66.081 65.326 0.755 RESID 30 (V): CB 32.993 32.993 31.325 1.669 RESID 30 (V): H 7.959 7.959 7.580 0.380 RESID 31 (F): N 113.636 113.636 119.139 -5.503 RESID 31 (F): HA 4.006 4.006 4.527 -0.521 RESID 31 (F): C 180.133 180.133 177.769 2.364 RESID 31 (F): CA 62.266 62.266 60.999 1.267 RESID 31 (F): CB 37.711 37.711 38.888 -1.177 RESID 31 (F): H 8.726 8.726 7.972 0.754 RESID 32 (S): N 119.746 119.746 115.584 4.162 RESID 32 (S): HA 5.107 5.107 4.237 0.870 RESID 32 (S): C 173.450 173.450 176.422 -2.972 RESID 32 (S): CA 61.440 61.440 60.605 0.835 RESID 32 (S): CB 62.690 62.690 62.546 0.144 RESID 32 (S): H 8.564 8.564 8.398 0.166 RESID 33 (E): N 118.689 118.689 122.207 -3.518 RESID 33 (E): HA 3.854 3.854 3.957 -0.103 RESID 33 (E): C 176.471 176.471 177.261 -0.790 RESID 33 (E): CA 57.997 57.997 58.303 -0.306 RESID 33 (E): CB 29.503 29.503 29.128 0.375 RESID 33 (E): H 6.733 6.733 7.498 -0.765 RESID 34 (Y): N 111.313 111.313 117.376 -6.063 RESID 34 (Y): HA 4.469 4.469 4.534 -0.065 RESID 34 (Y): C 174.351 174.351 176.201 -1.850 RESID 34 (Y): CA 57.940 57.940 57.746 0.194 RESID 34 (Y): CB 39.557 39.557 38.334 1.223 RESID 34 (Y): H 6.662 6.662 7.304 -0.642 RESID 35 (G): N 106.055 106.055 107.052 -0.997 RESID 35 (G): C 170.709 170.709 174.108 -3.399 RESID 35 (G): CA 45.230 45.230 45.828 -0.598 RESID 35 (G): H 7.302 7.302 8.074 -0.772 RESID 36 (V): N 121.596 121.596 121.437 0.159 RESID 36 (V): HA 4.492 4.492 4.418 0.074 RESID 36 (V): CA 59.912 59.912 58.913 0.999 RESID 36 (V): CB 33.632 33.632 33.367 0.265 RESID 36 (V): H 8.595 8.595 7.776 0.819 RESID 37 (P): HA 4.499 4.499 4.639 -0.140 RESID 37 (P): C 176.150 176.150 176.033 0.117 RESID 37 (P): CA 62.320 62.320 62.717 -0.397 RESID 37 (P): CB 31.945 31.945 31.858 0.087 RESID 38 (V): N 114.135 114.135 122.953 -8.818 RESID 38 (V): HA 4.436 4.436 4.609 -0.173 RESID 38 (V): C 175.124 175.124 175.174 -0.050 RESID 38 (V): CA 60.488 60.488 59.520 0.968 RESID 38 (V): CB 32.560 32.560 34.675 -2.115 RESID 38 (V): H 9.006 9.006 8.194 0.812 RESID 39 (D): N 118.095 118.095 122.613 -4.518 RESID 39 (D): HA 4.626 4.626 4.702 -0.076 RESID 39 (D): C 174.577 174.577 174.795 -0.218 RESID 39 (D): CA 54.706 54.706 54.635 0.071 RESID 39 (D): CB 43.495 43.495 42.299 1.196 RESID 39 (D): H 7.454 7.454 8.205 -0.751 RESID 40 (V): N 121.566 121.566 121.867 -0.301 RESID 40 (V): HA 4.897 4.897 4.412 0.485 RESID 40 (V): C 170.928 170.928 174.571 -3.643 RESID 40 (V): CA 60.729 60.729 60.814 -0.085 RESID 40 (V): CB 34.373 34.373 34.782 -0.409 RESID 40 (V): H 7.576 7.576 8.313 -0.737 RESID 41 (I): N 125.247 125.247 129.095 -3.848 RESID 41 (I): HA 4.752 4.752 4.368 0.384 RESID 41 (I): C 175.440 175.440 173.941 1.499 RESID 41 (I): CA 61.609 61.609 60.032 1.577 RESID 41 (I): H 8.929 8.929 9.187 -0.258 RESID 42 (L): N 128.791 128.791 128.862 -0.071 RESID 42 (L): HA 4.387 4.387 4.546 -0.159 RESID 42 (L): C 174.979 174.979 175.530 -0.551 RESID 42 (L): CA 53.345 53.345 54.072 -0.727 RESID 42 (L): CB 43.298 43.298 44.056 -0.758 RESID 42 (L): H 8.309 8.309 8.078 0.231 RESID 43 (S): N 122.753 122.753 123.011 -0.258 RESID 43 (S): HA 3.821 3.821 4.382 -0.561 RESID 43 (S): C 173.870 173.870 172.925 0.945 RESID 43 (S): CA 59.707 59.707 59.008 0.699 RESID 43 (S): CB 62.714 62.714 62.348 0.366 RESID 43 (S): H 8.317 8.317 8.274 0.043 RESID 44 (R): N 128.068 128.068 125.052 3.016 RESID 44 (R): HA 4.763 4.763 5.174 -0.411 RESID 44 (R): C 175.094 175.094 175.703 -0.609 RESID 44 (R): CA 54.100 54.100 52.758 1.343 RESID 44 (R): CB 34.218 34.218 31.923 2.295 RESID 44 (R): H 8.152 8.152 7.911 0.241 RESID 45 (D): N 123.595 123.595 121.860 1.735 RESID 45 (D): HA 4.172 4.172 4.472 -0.300 RESID 45 (D): C 177.467 177.467 177.293 0.174 RESID 45 (D): CA 54.898 54.898 54.748 0.149 RESID 45 (D): CB 43.568 43.568 42.725 0.843 RESID 45 (D): H 8.628 8.628 8.785 -0.157 RESID 46 (E): N 125.161 125.161 124.528 0.633 RESID 46 (E): HA 3.843 3.843 4.153 -0.310 RESID 46 (E): C 175.690 175.690 176.518 -0.828 RESID 46 (E): CA 58.861 58.861 58.292 0.569 RESID 46 (E): CB 29.636 29.636 29.854 -0.218 RESID 46 (E): H 9.013 9.013 8.793 0.221 RESID 47 (N): N 115.135 115.135 117.250 -2.115 RESID 47 (N): HA 4.842 4.842 4.671 0.171 RESID 47 (N): C 176.655 176.655 176.352 0.303 RESID 47 (N): CA 54.897 54.897 54.996 -0.099 RESID 47 (N): CB 40.141 40.141 38.779 1.362 RESID 47 (N): H 8.926 8.926 8.372 0.554 RESID 48 (T): N 107.544 107.544 111.142 -3.598 RESID 48 (T): HA 4.400 4.400 4.550 -0.150 RESID 48 (T): C 176.484 176.484 175.092 1.392 RESID 48 (T): CA 61.513 61.513 62.337 -0.824 RESID 48 (T): CB 71.189 71.189 70.339 0.850 RESID 48 (T): H 8.455 8.455 8.938 -0.483 RESID 49 (G): N 111.753 111.753 110.166 1.587 RESID 49 (G): C 173.167 173.167 174.245 -1.078 RESID 49 (G): CA 45.628 45.628 44.831 0.797 RESID 49 (G): H 8.607 8.607 7.786 0.821 RESID 50 (E): N 119.978 119.978 119.797 0.181 RESID 50 (E): HA 4.071 4.071 4.358 -0.287 RESID 50 (E): C 176.629 176.629 176.106 0.523 RESID 50 (E): CA 56.500 56.500 55.971 0.529 RESID 50 (E): CB 30.927 30.927 31.058 -0.131 RESID 50 (E): H 7.796 7.796 7.908 -0.112 RESID 51 (S): N 115.672 115.672 115.081 0.591 RESID 51 (S): HA 4.205 4.205 4.570 -0.365 RESID 51 (S): C 176.532 176.532 175.378 1.154 RESID 51 (S): CA 58.320 58.320 58.367 -0.047 RESID 51 (S): CB 64.596 64.596 63.646 0.950 RESID 51 (S): H 8.889 8.889 8.867 0.022 RESID 52 (Q): N 123.139 123.139 127.123 -3.984 RESID 52 (Q): HA 4.421 4.421 4.261 0.160 RESID 52 (Q): C 177.396 177.396 176.903 0.493 RESID 52 (Q): CA 55.051 55.051 56.483 -1.432 RESID 52 (Q): CB 29.874 29.874 29.156 0.718 RESID 52 (Q): H 9.078 9.078 8.786 0.292 RESID 53 (G): N 105.904 105.904 106.819 -0.915 RESID 53 (G): C 172.046 172.046 173.464 -1.418 RESID 53 (G): CA 46.550 46.550 44.850 1.700 RESID 53 (G): H 8.851 8.851 7.814 1.038 RESID 54 (F): N 111.888 111.888 113.906 -2.018 RESID 54 (F): HA 5.253 5.253 5.132 0.121 RESID 54 (F): C 171.570 171.570 172.516 -0.946 RESID 54 (F): CA 55.592 55.592 55.093 0.499 RESID 54 (F): CB 40.806 40.806 40.389 0.417 RESID 54 (F): H 6.827 6.827 7.113 -0.286 RESID 55 (A): N 121.888 121.888 119.050 2.838 RESID 55 (A): HA 5.032 5.032 4.601 0.431 RESID 55 (A): C 172.957 172.957 174.394 -1.437 RESID 55 (A): CA 49.477 49.477 50.882 -1.405 RESID 55 (A): H 8.927 8.927 7.891 1.036 RESID 56 (Y): N 115.049 115.049 116.824 -1.775 RESID 56 (Y): HA 5.602 5.602 5.677 -0.075 RESID 56 (Y): C 175.162 175.162 174.354 0.808 RESID 56 (Y): CA 55.444 55.444 56.774 -1.330 RESID 56 (Y): CB 42.189 42.189 42.159 0.030 RESID 56 (Y): H 9.020 9.020 9.017 0.003 RESID 57 (L): N 122.745 122.745 124.419 -1.674 RESID 57 (L): HA 4.713 4.713 4.805 -0.092 RESID 57 (L): C 172.371 172.371 174.778 -2.407 RESID 57 (L): CA 54.712 54.712 53.745 0.967 RESID 57 (L): CB 46.754 46.754 45.539 1.215 RESID 57 (L): H 8.706 8.706 8.751 -0.045 RESID 58 (K): N 125.469 125.469 126.563 -1.094 RESID 58 (K): HA 4.467 4.467 4.990 -0.523 RESID 58 (K): C 175.152 175.152 174.828 0.324 RESID 58 (K): CA 54.494 54.494 53.830 0.664 RESID 58 (K): CB 36.479 36.479 34.156 2.323 RESID 58 (K): H 7.948 7.948 8.720 -0.772 RESID 59 (Y): N 126.261 126.261 123.456 2.805 RESID 59 (Y): HA 5.003 5.003 4.840 0.163 RESID 59 (Y): C 176.020 176.020 174.115 1.905 RESID 59 (Y): CA 57.992 57.992 55.315 2.677 RESID 59 (Y): CB 41.715 41.715 39.183 2.532 RESID 59 (Y): H 8.957 8.957 7.879 1.078 RESID 60 (E): N 120.342 120.342 119.690 0.652 RESID 60 (E): HA 3.839 3.839 4.047 -0.208 RESID 60 (E): C 175.346 175.346 176.179 -0.833 RESID 60 (E): CA 59.057 59.057 56.695 2.362 RESID 60 (E): CB 30.653 30.653 30.043 0.610 RESID 60 (E): H 8.845 8.845 8.639 0.206 RESID 61 (D): N 116.193 116.193 119.247 -3.054 RESID 61 (D): HA 4.915 4.915 4.423 0.492 RESID 61 (D): C 176.659 176.659 177.848 -1.189 RESID 61 (D): CA 51.856 51.856 55.120 -3.264 RESID 61 (D): CB 43.726 43.726 41.603 2.123 RESID 61 (D): H 7.922 7.922 8.435 -0.513 RESID 62 (Q): N 125.812 125.812 120.163 5.649 RESID 62 (Q): HA 4.221 4.221 4.010 0.211 RESID 62 (Q): C 178.430 178.430 178.737 -0.307 RESID 62 (Q): CA 58.449 58.449 59.533 -1.084 RESID 62 (Q): CB 28.076 28.076 28.812 -0.737 RESID 62 (Q): H 8.964 8.964 8.546 0.418 RESID 63 (R): N 120.943 120.943 118.907 2.036 RESID 63 (R): HA 3.979 3.979 3.965 0.014 RESID 63 (R): C 179.350 179.350 178.552 0.798 RESID 63 (R): CA 59.398 59.398 59.707 -0.309 RESID 63 (R): CB 29.466 29.466 29.887 -0.421 RESID 63 (R): H 8.965 8.965 8.535 0.430 RESID 64 (S): N 115.358 115.358 114.392 0.966 RESID 64 (S): HA 3.898 3.898 4.319 -0.421 RESID 64 (S): C 174.444 174.444 176.618 -2.174 RESID 64 (S): CA 62.459 62.459 61.282 1.177 RESID 64 (S): CB 62.040 62.040 63.027 -0.987 RESID 64 (S): H 8.065 8.065 7.960 0.105 RESID 65 (T): N 113.614 113.614 117.246 -3.632 RESID 65 (T): HA 3.751 3.751 4.246 -0.495 RESID 65 (T): C 175.357 175.357 176.527 -1.170 RESID 65 (T): CA 66.292 66.292 65.668 0.624 RESID 65 (T): CB 68.457 68.457 68.243 0.214 RESID 65 (T): H 7.484 7.484 7.662 -0.178 RESID 66 (I): N 120.736 120.736 122.788 -2.052 RESID 66 (I): HA 3.653 3.653 3.788 -0.135 RESID 66 (I): C 177.518 177.518 178.023 -0.505 RESID 66 (I): CA 64.014 64.014 65.314 -1.300 RESID 66 (I): CB 42.194 42.194 37.410 4.784 RESID 66 (I): H 6.976 6.976 7.884 -0.908 RESID 67 (L): N 117.584 117.584 121.687 -4.103 RESID 67 (L): HA 3.921 3.921 3.868 0.053 RESID 67 (L): C 179.650 179.650 178.040 1.610 RESID 67 (L): CA 57.452 57.452 58.250 -0.798 RESID 67 (L): CB 42.172 42.172 41.887 0.285 RESID 67 (L): H 7.006 7.006 7.585 -0.579 RESID 68 (A): N 121.025 121.025 121.138 -0.113 RESID 68 (A): HA 3.285 3.285 3.706 -0.421 RESID 68 (A): C 179.216 179.216 179.546 -0.330 RESID 68 (A): CA 55.564 55.564 55.038 0.526 RESID 68 (A): CB 18.852 18.852 18.183 0.669 RESID 68 (A): H 8.121 8.121 8.128 -0.007 RESID 69 (V): N 117.799 117.799 118.854 -1.055 RESID 69 (V): HA 3.243 3.243 3.513 -0.270 RESID 69 (V): C 178.541 178.541 177.819 0.722 RESID 69 (V): CA 67.237 67.237 67.087 0.150 RESID 69 (V): CB 31.679 31.679 31.601 0.078 RESID 69 (V): H 8.012 8.012 8.346 -0.334 RESID 70 (D): N 117.013 117.013 118.139 -1.126 RESID 70 (D): HA 4.339 4.339 4.347 -0.008 RESID 70 (D): C 178.330 178.330 177.445 0.885 RESID 70 (D): CA 57.131 57.131 57.107 0.024 RESID 70 (D): CB 40.465 40.465 41.102 -0.637 RESID 70 (D): H 8.216 8.216 8.032 0.184 RESID 71 (N): N 112.777 112.777 116.736 -3.959 RESID 71 (N): HA 4.587 4.587 4.638 -0.051 RESID 71 (N): C 176.314 176.314 177.194 -0.880 RESID 71 (N): CA 55.474 55.474 55.161 0.313 RESID 71 (N): CB 40.592 40.592 39.148 1.444 RESID 71 (N): H 7.582 7.582 7.930 -0.348 RESID 72 (L): N 116.551 116.551 117.247 -0.696 RESID 72 (L): HA 4.494 4.494 4.238 0.256 RESID 72 (L): C 177.500 177.500 177.541 -0.041 RESID 72 (L): CA 54.590 54.590 55.672 -1.082 RESID 72 (L): CB 42.862 42.862 41.318 1.544 RESID 72 (L): H 8.201 8.201 8.272 -0.071 RESID 73 (N): N 118.974 118.974 117.678 1.296 RESID 73 (N): HA 4.392 4.392 4.695 -0.303 RESID 73 (N): C 177.151 177.151 176.489 0.662 RESID 73 (N): CA 56.276 56.276 54.785 1.491 RESID 73 (N): CB 38.853 38.853 38.152 0.701 RESID 73 (N): H 7.406 7.406 7.828 -0.422 RESID 74 (G): N 116.478 116.478 114.622 1.856 RESID 74 (G): C 172.756 172.756 173.829 -1.073 RESID 74 (G): CA 45.662 45.662 44.870 0.792 RESID 74 (G): H 9.106 9.106 8.842 0.264 RESID 75 (F): N 123.853 123.853 123.379 0.474 RESID 75 (F): HA 4.328 4.328 4.503 -0.175 RESID 75 (F): C 175.065 175.065 174.153 0.912 RESID 75 (F): CA 58.371 58.371 58.205 0.166 RESID 75 (F): CB 40.947 40.947 40.716 0.231 RESID 75 (F): H 8.074 8.074 7.796 0.278 RESID 76 (K): N 126.700 126.700 127.139 -0.439 RESID 76 (K): HA 4.536 4.536 4.616 -0.080 RESID 76 (K): C 175.395 175.395 174.866 0.529 RESID 76 (K): CA 56.227 56.227 54.823 1.404 RESID 76 (K): CB 32.969 32.969 34.436 -1.467 RESID 76 (K): H 7.766 7.766 7.680 0.086 RESID 77 (I): N 120.686 120.686 125.312 -4.626 RESID 77 (I): HA 4.231 4.231 4.141 0.090 RESID 77 (I): C 177.605 177.605 176.308 1.297 RESID 77 (I): CA 59.981 59.981 60.618 -0.637 RESID 77 (I): CB 40.409 40.409 39.747 0.662 RESID 77 (I): H 8.005 8.005 8.729 -0.724 RESID 78 (G): N 118.352 118.352 117.013 1.339 RESID 78 (G): C 175.639 175.639 174.952 0.687 RESID 78 (G): CA 47.227 47.227 45.317 1.910 RESID 78 (G): H 9.800 9.800 9.114 0.686 RESID 79 (G): N 104.167 104.167 104.675 -0.508 RESID 79 (G): C 173.371 173.371 173.961 -0.590 RESID 79 (G): CA 45.037 45.037 44.771 0.266 RESID 79 (G): H 8.795 8.795 8.261 0.534 RESID 80 (R): N 119.090 119.090 121.376 -2.286 RESID 80 (R): HA 4.590 4.590 4.545 0.045 RESID 80 (R): C 174.563 174.563 174.646 -0.083 RESID 80 (R): CA 54.615 54.615 54.401 0.214 RESID 80 (R): CB 33.487 33.487 32.584 0.903 RESID 80 (R): H 7.281 7.281 7.556 -0.275 RESID 81 (A): N 126.039 126.039 128.219 -2.180 RESID 81 (A): HA 4.216 4.216 4.472 -0.256 RESID 81 (A): C 177.149 177.149 177.044 0.105 RESID 81 (A): CA 51.081 51.081 51.869 -0.788 RESID 81 (A): CB 19.226 19.226 19.602 -0.377 RESID 81 (A): H 8.651 8.651 8.631 0.020 RESID 82 (L): N 125.451 125.451 124.179 1.272 RESID 82 (L): HA 4.390 4.390 4.409 -0.019 RESID 82 (L): C 177.498 177.498 176.458 1.040 RESID 82 (L): CA 56.065 56.065 54.479 1.586 RESID 82 (L): CB 43.267 43.267 42.692 0.575 RESID 82 (L): H 8.805 8.805 8.992 -0.187 RESID 83 (K): N 123.253 123.253 126.676 -3.423 RESID 83 (K): C 174.892 174.892 175.251 -0.359 RESID 83 (K): CA 54.892 54.892 54.670 0.222 RESID 83 (K): H 7.768 7.768 8.702 -0.934 RESID 84 (I): N 125.577 125.577 128.070 -2.493 RESID 84 (I): HA 5.581 5.581 4.727 0.854 RESID 84 (I): C 174.901 174.901 175.497 -0.596 RESID 84 (I): CA 58.803 58.803 58.677 0.126 RESID 84 (I): CB 40.306 40.306 36.905 3.401 RESID 84 (I): H 8.616 8.616 8.234 0.382 RESID 85 (D): N 125.373 125.373 129.048 -3.675 RESID 85 (D): HA 4.909 4.909 4.964 -0.055 RESID 85 (D): C 174.826 174.826 174.905 -0.079 RESID 85 (D): CA 52.372 52.372 52.306 0.066 RESID 85 (D): CB 45.290 45.290 42.892 2.397 RESID 85 (D): H 8.907 8.907 9.196 -0.289 RESID 86 (H): N 121.396 121.396 126.117 -4.721 RESID 86 (H): CA 57.540 57.540 57.148 0.392 RESID 86 (H): CB 30.985 30.985 30.293 0.692 RESID 86 (H): H 8.970 8.970 8.969 0.002 RESID 87 (T): N 116.761 116.761 123.486 -6.725 RESID 87 (T): HA 4.652 4.652 4.512 0.140 RESID 87 (T): C 171.272 171.272 173.614 -2.342 RESID 87 (T): CA 60.710 60.710 61.328 -0.618 RESID 87 (T): CB 69.764 69.764 70.383 -0.619 RESID 87 (T): H 8.557 8.557 8.434 0.123 RESID 88 (F): N 120.343 120.343 125.200 -4.857 RESID 88 (F): HA 5.273 5.273 5.378 -0.105 RESID 88 (F): C 174.288 174.288 173.882 0.406 RESID 88 (F): CA 55.959 55.959 56.617 -0.658 RESID 88 (F): CB 41.079 41.079 39.920 1.159 RESID 88 (F): H 8.114 8.114 8.681 -0.567 RESID 89 (Y): N 123.043 123.043 122.920 0.123 RESID 89 (Y): HA 4.026 4.026 4.238 -0.212 RESID 89 (Y): C 173.155 173.155 172.939 0.216 RESID 89 (Y): CA 57.493 57.493 56.865 0.628 RESID 89 (Y): CB 39.829 39.829 42.037 -2.208 RESID 89 (Y): H 8.176 8.176 8.194 -0.018 RESID 90 (R): N 129.004 129.004 124.678 4.326 RESID 90 (R): HA 4.398 4.398 4.617 -0.219 RESID 90 (R): CA 51.548 51.548 52.349 -0.801 RESID 90 (R): CB 30.882 30.882 30.392 0.490 RESID 90 (R): H 7.078 7.078 7.430 -0.352 RESID 91 (P): HA 4.155 4.155 4.430 -0.275 RESID 91 (P): C 176.340 176.340 176.064 0.276 RESID 91 (P): CA 62.454 62.454 62.823 -0.369 RESID 91 (P): CB 33.072 33.072 32.163 0.909 RESID 92 (K): N 119.682 119.682 123.844 -4.162 RESID 92 (K): CA 54.711 54.711 54.678 0.033 RESID 92 (K): H 8.644 8.644 8.722 -0.078 RESID 93 (R): C 178.899 178.899 177.431 1.468 RESID 93 (R): CA 59.125 59.125 58.300 0.825 RESID 94 (S): N 112.166 112.166 115.510 -3.344 RESID 94 (S): HA 4.176 4.176 4.385 -0.209 RESID 94 (S): C 175.776 175.776 174.906 0.870 RESID 94 (S): CA 60.031 60.031 60.936 -0.905 RESID 94 (S): CB 62.152 62.152 63.081 -0.929 RESID 94 (S): H 8.299 8.299 8.341 -0.042 RESID 95 (L): N 122.179 122.179 121.437 0.742 RESID 95 (L): HA 4.651 4.651 4.794 -0.143 RESID 95 (L): C 175.381 175.381 176.530 -1.149 RESID 95 (L): CA 53.934 53.934 52.909 1.025 RESID 95 (L): CB 41.861 41.861 42.087 -0.226 RESID 95 (L): H 7.159 7.159 7.357 -0.198 RESID 96 (Q): N 118.834 118.834 120.207 -1.373 RESID 96 (Q): HA 4.030 4.030 4.117 -0.087 RESID 96 (Q): C 177.751 177.751 177.530 0.221 RESID 96 (Q): CA 60.705 60.705 58.994 1.711 RESID 96 (Q): CB 28.822 28.822 28.175 0.647 RESID 96 (Q): H 7.329 7.329 7.571 -0.242 RESID 97 (K): N 116.469 116.469 119.989 -3.520 RESID 97 (K): HA 4.060 4.060 4.268 -0.208 RESID 97 (K): C 179.164 179.164 179.076 0.088 RESID 97 (K): CA 59.430 59.430 58.810 0.620 RESID 97 (K): CB 31.511 31.511 31.593 -0.082 RESID 97 (K): H 8.614 8.614 8.357 0.257 RESID 98 (Y): N 124.165 124.165 121.110 3.055 RESID 98 (Y): HA 4.079 4.079 4.112 -0.033 RESID 98 (Y): C 177.316 177.316 178.077 -0.761 RESID 98 (Y): CA 62.205 62.205 62.293 -0.088 RESID 98 (Y): CB 37.162 37.162 38.493 -1.331 RESID 98 (Y): H 7.585 7.585 7.784 -0.199 RESID 99 (Y): N 117.955 117.955 118.364 -0.409 RESID 99 (Y): HA 5.078 5.078 4.161 0.917 RESID 99 (Y): C 180.957 180.957 178.314 2.643 RESID 99 (Y): CA 57.741 57.741 62.561 -4.820 RESID 99 (Y): CB 37.083 37.083 38.167 -1.084 RESID 99 (Y): H 8.660 8.660 7.941 0.719 RESID 100 (E): N 118.796 118.796 119.243 -0.447 RESID 100 (E): HA 4.024 4.024 3.925 0.099 RESID 100 (E): C 178.571 178.571 178.797 -0.226 RESID 100 (E): CA 59.400 59.400 59.706 -0.306 RESID 100 (E): CB 29.660 29.660 29.418 0.242 RESID 100 (E): H 8.263 8.263 8.638 -0.375 RESID 101 (A): N 123.346 123.346 122.199 1.147 RESID 101 (A): HA 4.244 4.244 4.041 0.203 RESID 101 (A): C 181.331 181.331 179.925 1.406 RESID 101 (A): CA 54.851 54.851 55.165 -0.314 RESID 101 (A): CB 18.559 18.559 18.288 0.272 RESID 101 (A): H 7.966 7.966 8.198 -0.232 RESID 102 (V): N 120.241 120.241 118.878 1.363 RESID 102 (V): HA 3.713 3.713 3.514 0.199 RESID 102 (V): C 176.967 176.967 177.755 -0.788 RESID 102 (V): CA 67.433 67.433 66.831 0.602 RESID 102 (V): CB 31.721 31.721 31.371 0.350 RESID 102 (V): H 8.331 8.331 7.682 0.649 RESID 103 (K): N 120.001 120.001 120.338 -0.337 RESID 103 (K): HA 3.859 3.859 3.924 -0.065 RESID 103 (K): C 178.500 178.500 178.945 -0.445 RESID 103 (K): CA 59.652 59.652 60.040 -0.388 RESID 103 (K): CB 32.040 32.040 32.397 -0.356 RESID 103 (K): H 8.201 8.201 8.467 -0.266 RESID 104 (E): N 116.335 116.335 117.700 -1.365 RESID 104 (E): HA 3.928 3.928 4.054 -0.126 RESID 104 (E): C 178.645 178.645 179.150 -0.505 RESID 104 (E): CA 59.110 59.110 59.117 -0.007 RESID 104 (E): CB 29.607 29.607 29.176 0.431 RESID 104 (E): H 7.909 7.909 8.350 -0.441 RESID 105 (E): N 119.210 119.210 120.718 -1.508 RESID 105 (E): HA 3.844 3.844 4.099 -0.255 RESID 105 (E): C 178.613 178.613 179.158 -0.545 RESID 105 (E): CA 58.162 58.162 58.863 -0.701 RESID 105 (E): CB 29.754 29.754 29.294 0.460 RESID 105 (E): H 7.257 7.257 7.750 -0.493 RESID 106 (L): N 117.408 117.408 118.309 -0.901 RESID 106 (L): HA 3.976 3.976 4.239 -0.263 RESID 106 (L): C 178.646 178.646 179.234 -0.588 RESID 106 (L): CA 56.699 56.699 57.144 -0.445 RESID 106 (L): CB 40.455 40.455 41.748 -1.293 RESID 106 (L): H 8.169 8.169 8.263 -0.094 RESID 107 (D): N 119.073 119.073 119.407 -0.334 RESID 107 (D): HA 4.521 4.521 4.369 0.152 RESID 107 (D): C 177.069 177.069 178.589 -1.520 RESID 107 (D): CA 55.099 55.099 57.375 -2.276 RESID 107 (D): CB 40.670 40.670 40.903 -0.233 RESID 107 (D): H 8.003 8.003 8.026 -0.023 RESID 108 (R): N 120.705 120.705 118.443 2.262 RESID 108 (R): HA 4.067 4.067 4.084 -0.017 RESID 108 (R): C 176.990 176.990 178.582 -1.592 RESID 108 (R): CA 57.517 57.517 58.616 -1.099 RESID 108 (R): CB 30.407 30.407 29.694 0.713 RESID 108 (R): H 7.603 7.603 7.538 0.065 RESID 109 (D): N 120.246 120.246 119.988 0.258 RESID 109 (D): HA 4.521 4.521 4.448 0.073 RESID 109 (D): C 176.630 176.630 177.714 -1.084 RESID 109 (D): CA 55.028 55.028 57.611 -2.583 RESID 109 (D): CB 40.936 40.936 40.496 0.440 RESID 109 (D): H 8.226 8.226 7.561 0.665 RESID 110 (I): N 120.386 120.386 117.967 2.419 RESID 110 (I): HA 3.987 3.987 3.882 0.105 RESID 110 (I): C 176.996 176.996 177.068 -0.072 RESID 110 (I): CA 62.241 62.241 63.567 -1.326 RESID 110 (I): CB 38.359 38.359 38.310 0.049 RESID 110 (I): H 7.863 7.863 7.312 0.551 RESID 111 (V): N 122.548 122.548 117.554 4.994 RESID 111 (V): HA 3.946 3.946 3.936 0.010 RESID 111 (V): C 176.938 176.938 176.891 0.047 RESID 111 (V): CA 63.499 63.499 63.932 -0.433 RESID 111 (V): CB 32.223 32.223 31.857 0.366 RESID 111 (V): H 8.016 8.016 7.106 0.910 RESID 112 (S): N 117.984 117.984 115.891 2.093 RESID 112 (S): HA 4.317 4.317 4.344 -0.027 RESID 112 (S): C 175.154 175.154 174.139 1.015 RESID 112 (S): CA 59.025 59.025 58.498 0.527 RESID 112 (S): CB 63.419 63.419 63.371 0.048 RESID 112 (S): H 8.187 8.187 7.827 0.360 RESID 113 (K): N 122.727 122.727 128.748 -6.021 RESID 113 (K): HA 4.209 4.209 4.304 -0.095 RESID 113 (K): C 176.713 176.713 177.168 -0.455 RESID 113 (K): CA 56.844 56.844 56.335 0.509 RESID 113 (K): CB 32.794 32.794 31.055 1.739 RESID 113 (K): H 8.152 8.152 8.592 -0.440 RESID 114 (N): N 118.886 118.886 124.662 -5.776 RESID 114 (N): C 175.227 175.227 175.382 -0.155 RESID 114 (N): CA 53.549 53.549 55.501 -1.952 RESID 114 (N): H 8.261 8.261 8.448 -0.187 RESID 115 (N): N 119.345 119.345 117.881 1.464 RESID 115 (N): C 174.896 174.896 174.834 0.062 RESID 115 (N): CA 53.476 53.476 54.246 -0.770 RESID 115 (N): H 8.257 8.257 8.331 -0.074 RESID 116 (A): N 123.669 123.669 120.231 3.438 RESID 116 (A): HA 4.254 4.254 3.968 0.286 RESID 116 (A): C 177.567 177.567 176.342 1.225 RESID 116 (A): CA 52.678 52.678 54.130 -1.452 RESID 116 (A): CB 19.243 19.243 17.666 1.577 RESID 116 (A): H 8.094 8.094 7.787 0.307 RESID 117 (E): N 120.083 120.083 119.827 0.256 RESID 117 (E): C 175.564 175.564 174.521 1.043 RESID 117 (E): CA 56.602 56.602 55.080 1.522 RESID 117 (E): H 8.221 8.221 8.294 -0.073 N HA C CA CB H RESID 3 (M): 1.744 0.116 -0.890 -2.107 0.548 0.435 RESID 4 (G): 2.632 ----- -1.055 -1.197 ----- -0.348 RESID 5 (N): 2.059 -0.059 -0.056 -0.335 0.596 0.554 RESID 6 (E): 0.666 -0.044 -0.383 -0.530 -1.292 1.084 RESID 7 (Y): 2.656 -0.186 -0.447 0.623 -1.704 0.229 RESID 8 (K): -0.021 -0.270 -0.544 0.007 1.470 -1.449 RESID 9 (D): -4.203 0.052 -0.557 -1.473 0.038 -0.087 RESID 10 (N): 2.209 -0.223 0.139 -0.608 0.173 -0.165 RESID 11 (A): -0.483 0.035 ----- 0.895 0.714 0.943 RESID 12 (Y): ----- -1.095 1.488 0.904 -0.976 ----- RESID 13 (I): -0.685 0.067 0.654 0.182 -2.218 0.566 RESID 14 (Y): -2.960 -0.295 -1.151 -0.520 0.803 -0.118 RESID 15 (I): -0.222 -0.006 -2.303 0.782 2.840 0.103 RESID 16 (G): -1.317 ----- -0.477 0.260 ----- 1.154 RESID 17 (N): -4.526 -0.368 -0.621 -0.810 -0.104 -0.053 RESID 18 (L): -11.078 -0.537 2.174 0.192 -2.176 -0.253 RESID 19 (N): 5.367 -0.529 1.554 2.704 -1.167 0.224 RESID 20 (R): 3.722 -0.367 -1.047 0.403 0.206 0.108 RESID 21 (E): -0.579 -0.080 0.986 0.222 0.389 0.817 RESID 22 (L): -6.904 0.018 3.083 1.209 -0.339 -0.333 RESID 23 (T): -2.488 -0.284 -0.270 -0.001 0.565 0.844 RESID 24 (E): -1.341 -0.367 -0.356 2.620 -1.342 0.655 RESID 25 (G): -3.145 ----- -0.633 0.380 ----- -0.207 RESID 26 (D): -0.235 -0.033 -0.526 0.771 0.526 0.244 RESID 27 (I): -2.001 -0.233 -0.148 0.301 -0.447 0.178 RESID 28 (L): 0.520 -0.173 0.743 1.219 -0.123 -0.068 RESID 29 (T): 3.231 -0.111 -0.132 0.089 -0.378 0.871 RESID 30 (V): 2.731 -0.085 1.245 0.755 1.669 0.380 RESID 31 (F): -5.503 -0.521 2.364 1.267 -1.177 0.754 RESID 32 (S): 4.162 0.870 -2.972 0.835 0.144 0.166 RESID 33 (E): -3.518 -0.103 -0.790 -0.306 0.375 -0.765 RESID 34 (Y): -6.063 -0.065 -1.850 0.194 1.223 -0.642 RESID 35 (G): -0.997 ----- -3.399 -0.598 ----- -0.772 RESID 36 (V): 0.159 0.074 ----- 0.999 0.265 0.819 RESID 37 (P): ----- -0.140 0.117 -0.397 0.087 ----- RESID 38 (V): -8.818 -0.173 -0.050 0.968 -2.115 0.812 RESID 39 (D): -4.518 -0.076 -0.218 0.071 1.196 -0.751 RESID 40 (V): -0.301 0.485 -3.643 -0.085 -0.409 -0.737 RESID 41 (I): -3.848 0.384 1.499 1.577 ----- -0.258 RESID 42 (L): -0.071 -0.159 -0.551 -0.727 -0.758 0.231 RESID 43 (S): -0.258 -0.561 0.945 0.699 0.366 0.043 RESID 44 (R): 3.016 -0.411 -0.609 1.343 2.295 0.241 RESID 45 (D): 1.735 -0.300 0.174 0.149 0.843 -0.157 RESID 46 (E): 0.633 -0.310 -0.828 0.569 -0.218 0.221 RESID 47 (N): -2.115 0.171 0.303 -0.099 1.362 0.554 RESID 48 (T): -3.598 -0.150 1.392 -0.824 0.850 -0.483 RESID 49 (G): 1.587 ----- -1.078 0.797 ----- 0.821 RESID 50 (E): 0.181 -0.287 0.523 0.529 -0.131 -0.112 RESID 51 (S): 0.591 -0.365 1.154 -0.047 0.950 0.022 RESID 52 (Q): -3.984 0.160 0.493 -1.432 0.718 0.292 RESID 53 (G): -0.915 ----- -1.418 1.700 ----- 1.038 RESID 54 (F): -2.018 0.121 -0.946 0.499 0.417 -0.286 RESID 55 (A): 2.838 0.431 -1.437 -1.405 ----- 1.036 RESID 56 (Y): -1.775 -0.075 0.808 -1.330 0.030 0.003 RESID 57 (L): -1.674 -0.092 -2.407 0.967 1.215 -0.045 RESID 58 (K): -1.094 -0.523 0.324 0.664 2.323 -0.772 RESID 59 (Y): 2.805 0.163 1.905 2.677 2.532 1.078 RESID 60 (E): 0.652 -0.208 -0.833 2.362 0.610 0.206 RESID 61 (D): -3.054 0.492 -1.189 -3.264 2.123 -0.513 RESID 62 (Q): 5.649 0.211 -0.307 -1.084 -0.737 0.418 RESID 63 (R): 2.036 0.014 0.798 -0.309 -0.421 0.430 RESID 64 (S): 0.966 -0.421 -2.174 1.177 -0.987 0.105 RESID 65 (T): -3.632 -0.495 -1.170 0.624 0.214 -0.178 RESID 66 (I): -2.052 -0.135 -0.505 -1.300 4.784 -0.908 RESID 67 (L): -4.103 0.053 1.610 -0.798 0.285 -0.579 RESID 68 (A): -0.113 -0.421 -0.330 0.526 0.669 -0.007 RESID 69 (V): -1.055 -0.270 0.722 0.150 0.078 -0.334 RESID 70 (D): -1.126 -0.008 0.885 0.024 -0.637 0.184 RESID 71 (N): -3.959 -0.051 -0.880 0.313 1.444 -0.348 RESID 72 (L): -0.696 0.256 -0.041 -1.082 1.544 -0.071 RESID 73 (N): 1.296 -0.303 0.662 1.491 0.701 -0.422 RESID 74 (G): 1.856 ----- -1.073 0.792 ----- 0.264 RESID 75 (F): 0.474 -0.175 0.912 0.166 0.231 0.278 RESID 76 (K): -0.439 -0.080 0.529 1.404 -1.467 0.086 RESID 77 (I): -4.626 0.090 1.297 -0.637 0.662 -0.724 RESID 78 (G): 1.339 ----- 0.687 1.910 ----- 0.686 RESID 79 (G): -0.508 ----- -0.590 0.266 ----- 0.534 RESID 80 (R): -2.286 0.045 -0.083 0.214 0.903 -0.275 RESID 81 (A): -2.180 -0.256 0.105 -0.788 -0.377 0.020 RESID 82 (L): 1.272 -0.019 1.040 1.586 0.575 -0.187 RESID 83 (K): -3.423 ----- -0.359 0.222 ----- -0.934 RESID 84 (I): -2.493 0.854 -0.596 0.126 3.401 0.382 RESID 85 (D): -3.675 -0.055 -0.079 0.066 2.397 -0.289 RESID 86 (H): -4.721 ----- ----- 0.392 0.692 0.002 RESID 87 (T): -6.725 0.140 -2.342 -0.618 -0.619 0.123 RESID 88 (F): -4.857 -0.105 0.406 -0.658 1.159 -0.567 RESID 89 (Y): 0.123 -0.212 0.216 0.628 -2.208 -0.018 RESID 90 (R): 4.326 -0.219 ----- -0.801 0.490 -0.352 RESID 91 (P): ----- -0.275 0.276 -0.369 0.909 ----- RESID 92 (K): -4.162 ----- ----- 0.033 ----- -0.078 RESID 93 (R): ----- ----- 1.468 0.825 ----- ----- RESID 94 (S): -3.344 -0.209 0.870 -0.905 -0.929 -0.042 RESID 95 (L): 0.742 -0.143 -1.149 1.025 -0.226 -0.198 RESID 96 (Q): -1.373 -0.087 0.221 1.711 0.647 -0.242 RESID 97 (K): -3.520 -0.208 0.088 0.620 -0.082 0.257 RESID 98 (Y): 3.055 -0.033 -0.761 -0.088 -1.331 -0.199 RESID 99 (Y): -0.409 0.917 2.643 -4.820 -1.084 0.719 RESID 100 (E): -0.447 0.099 -0.226 -0.306 0.242 -0.375 RESID 101 (A): 1.147 0.203 1.406 -0.314 0.272 -0.232 RESID 102 (V): 1.363 0.199 -0.788 0.602 0.350 0.649 RESID 103 (K): -0.337 -0.065 -0.445 -0.388 -0.356 -0.266 RESID 104 (E): -1.365 -0.126 -0.505 -0.007 0.431 -0.441 RESID 105 (E): -1.508 -0.255 -0.545 -0.701 0.460 -0.493 RESID 106 (L): -0.901 -0.263 -0.588 -0.445 -1.293 -0.094 RESID 107 (D): -0.334 0.152 -1.520 -2.276 -0.233 -0.023 RESID 108 (R): 2.262 -0.017 -1.592 -1.099 0.713 0.065 RESID 109 (D): 0.258 0.073 -1.084 -2.583 0.440 0.665 RESID 110 (I): 2.419 0.105 -0.072 -1.326 0.049 0.551 RESID 111 (V): 4.994 0.010 0.047 -0.433 0.366 0.910 RESID 112 (S): 2.093 -0.027 1.015 0.527 0.048 0.360 RESID 113 (K): -6.021 -0.095 -0.455 0.509 1.739 -0.440 RESID 114 (N): -5.776 ----- -0.155 -1.952 ----- -0.187 RESID 115 (N): 1.464 ----- 0.062 -0.770 ----- -0.074 RESID 116 (A): 3.438 0.286 1.225 -1.452 1.577 0.307 RESID 117 (E): 0.256 ----- 1.043 1.522 ----- -0.073 DATA CS_STAT_INFO N RMS: 3.125 ppm Count: 111 Average Difference: 0.809 +/- 3.032 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 118 Average Difference: 0.038 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.182 ppm Count: 111 Average Difference: 0.114 +/- 1.182 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 116 Average Difference: -0.063 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 1.214 ppm Count: 99 Average Difference: -0.290 +/- 1.184 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 111 Average Difference: -0.060 +/- 0.511 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.286 4.286 4.383 -0.097 RESID 2 (A): C 177.853 177.853 177.271 0.582 RESID 2 (A): CA 52.661 52.661 52.131 0.530 RESID 2 (A): CB 19.308 19.308 18.317 0.991 RESID 3 (M): N 119.404 119.404 121.380 -1.976 RESID 3 (M): HA 4.435 4.435 4.590 -0.155 RESID 3 (M): C 176.731 176.731 176.550 0.181 RESID 3 (M): CA 55.503 55.503 54.220 1.283 RESID 3 (M): CB 32.795 32.795 32.269 0.526 RESID 3 (M): H 8.530 8.530 8.256 0.274 RESID 4 (G): N 109.968 109.968 108.375 1.593 RESID 4 (G): C 174.057 174.057 175.988 -1.931 RESID 4 (G): CA 45.363 45.363 45.212 0.151 RESID 4 (G): H 8.414 8.414 8.368 0.046 RESID 5 (N): N 118.659 118.659 117.536 1.123 RESID 5 (N): HA 4.606 4.606 4.316 0.290 RESID 5 (N): C 175.443 175.443 176.086 -0.643 RESID 5 (N): CA 53.530 53.530 55.194 -1.664 RESID 5 (N): CB 38.876 38.876 38.166 0.710 RESID 5 (N): H 8.326 8.326 8.789 -0.463 RESID 6 (E): N 120.909 120.909 117.994 2.915 RESID 6 (E): HA 4.097 4.097 3.937 0.160 RESID 6 (E): C 176.261 176.261 176.788 -0.527 RESID 6 (E): CA 57.171 57.171 58.501 -1.330 RESID 6 (E): CB 29.715 29.715 28.496 1.219 RESID 6 (E): H 8.633 8.633 8.706 -0.073 RESID 7 (Y): N 120.283 120.283 114.856 5.427 RESID 7 (Y): HA 4.440 4.440 4.528 -0.088 RESID 7 (Y): C 175.789 175.789 177.100 -1.311 RESID 7 (Y): CA 58.061 58.061 58.465 -0.404 RESID 7 (Y): CB 38.193 38.193 38.703 -0.510 RESID 7 (Y): H 8.069 8.069 7.726 0.343 RESID 8 (K): N 121.780 121.780 119.978 1.802 RESID 8 (K): HA 4.107 4.107 4.417 -0.310 RESID 8 (K): C 175.970 175.970 178.308 -2.338 RESID 8 (K): CA 56.550 56.550 57.745 -1.195 RESID 8 (K): CB 33.141 33.141 33.256 -0.115 RESID 8 (K): H 7.868 7.868 8.020 -0.152 RESID 9 (D): N 119.825 119.825 120.063 -0.238 RESID 9 (D): HA 4.577 4.577 4.507 0.070 RESID 9 (D): C 175.979 175.979 175.876 0.103 RESID 9 (D): CA 54.608 54.608 56.297 -1.689 RESID 9 (D): CB 41.455 41.455 40.466 0.989 RESID 9 (D): H 8.164 8.164 8.468 -0.304 RESID 10 (N): N 119.410 119.410 116.358 3.052 RESID 10 (N): HA 4.935 4.935 4.571 0.364 RESID 10 (N): C 174.654 174.654 174.589 0.065 RESID 10 (N): CA 52.792 52.792 54.242 -1.450 RESID 10 (N): CB 38.554 38.554 38.907 -0.353 RESID 10 (N): H 8.284 8.284 8.319 -0.035 RESID 11 (A): N 122.716 122.716 121.826 0.890 RESID 11 (A): HA 4.521 4.521 4.590 -0.069 RESID 11 (A): CA 53.148 53.148 51.389 1.759 RESID 11 (A): CB 19.223 19.223 20.082 -0.859 RESID 11 (A): H 8.260 8.260 7.140 1.120 RESID 12 (Y): HA 4.943 4.943 4.377 0.566 RESID 12 (Y): C 177.075 177.075 174.721 2.354 RESID 12 (Y): CA 57.314 57.314 57.215 0.099 RESID 12 (Y): CB 42.614 42.614 38.559 4.055 RESID 13 (I): N 114.211 114.211 115.214 -1.003 RESID 13 (I): HA 4.981 4.981 4.562 0.418 RESID 13 (I): C 174.500 174.500 174.333 0.167 RESID 13 (I): CA 60.380 60.380 58.940 1.440 RESID 13 (I): CB 39.792 39.792 40.488 -0.696 RESID 13 (I): H 9.358 9.358 8.355 1.003 RESID 14 (Y): N 124.891 124.891 124.626 0.265 RESID 14 (Y): HA 4.579 4.579 4.883 -0.304 RESID 14 (Y): C 173.192 173.192 173.638 -0.446 RESID 14 (Y): CA 56.202 56.202 56.425 -0.223 RESID 14 (Y): CB 40.163 40.163 40.841 -0.678 RESID 14 (Y): H 9.163 9.163 8.743 0.420 RESID 15 (I): N 127.801 127.801 124.708 3.093 RESID 15 (I): HA 4.210 4.210 5.054 -0.844 RESID 15 (I): C 173.823 173.823 175.652 -1.829 RESID 15 (I): CA 59.616 59.616 58.709 0.907 RESID 15 (I): CB 39.735 39.735 41.836 -2.101 RESID 15 (I): H 8.569 8.569 8.286 0.283 RESID 16 (G): N 112.441 112.441 111.289 1.152 RESID 16 (G): C 173.159 173.159 173.636 -0.477 RESID 16 (G): CA 43.244 43.244 42.965 0.279 RESID 16 (G): H 9.354 9.354 8.333 1.021 RESID 17 (N): N 114.797 114.797 118.839 -4.042 RESID 17 (N): HA 4.347 4.347 4.693 -0.346 RESID 17 (N): C 174.834 174.834 175.447 -0.613 RESID 17 (N): CA 53.214 53.214 54.028 -0.814 RESID 17 (N): CB 37.826 37.826 38.404 -0.578 RESID 17 (N): H 8.552 8.552 8.603 -0.051 RESID 18 (L): N 114.526 114.526 125.496 -10.970 RESID 18 (L): HA 3.994 3.994 4.449 -0.455 RESID 18 (L): C 177.948 177.948 176.099 1.849 RESID 18 (L): CA 53.772 53.772 53.512 0.260 RESID 18 (L): CB 42.385 42.385 43.622 -1.237 RESID 18 (L): H 7.743 7.743 8.086 -0.343 RESID 19 (N): N 122.718 122.718 117.436 5.282 RESID 19 (N): HA 4.302 4.302 4.604 -0.302 RESID 19 (N): C 178.040 178.040 177.271 0.769 RESID 19 (N): CA 54.421 54.421 53.303 1.118 RESID 19 (N): CB 38.580 38.580 39.870 -1.290 RESID 19 (N): H 8.758 8.758 8.425 0.333 RESID 20 (R): N 128.821 128.821 123.812 5.009 RESID 20 (R): HA 3.790 3.790 4.075 -0.285 RESID 20 (R): C 175.566 175.566 176.845 -1.279 RESID 20 (R): CA 58.775 58.775 58.075 0.700 RESID 20 (R): CB 29.642 29.642 30.277 -0.635 RESID 20 (R): H 8.997 8.997 8.745 0.252 RESID 21 (E): N 117.438 117.438 116.521 0.917 RESID 21 (E): HA 4.214 4.214 4.261 -0.047 RESID 21 (E): C 177.076 177.076 176.207 0.869 RESID 21 (E): CA 56.677 56.677 55.977 0.700 RESID 21 (E): CB 30.451 30.451 29.381 1.070 RESID 21 (E): H 9.043 9.043 8.225 0.818 RESID 22 (L): N 116.311 116.311 122.987 -6.676 RESID 22 (L): HA 4.491 4.491 4.286 0.205 RESID 22 (L): C 178.389 178.389 175.996 2.393 RESID 22 (L): CA 55.496 55.496 54.460 1.036 RESID 22 (L): CB 42.148 42.148 41.659 0.489 RESID 22 (L): H 7.183 7.183 7.161 0.022 RESID 23 (T): N 113.850 113.850 113.323 0.527 RESID 23 (T): HA 4.289 4.289 4.655 -0.366 RESID 23 (T): C 175.229 175.229 175.560 -0.331 RESID 23 (T): CA 59.895 59.895 59.459 0.436 RESID 23 (T): CB 71.989 71.989 71.580 0.409 RESID 23 (T): H 8.743 8.743 7.656 1.087 RESID 24 (E): N 119.724 119.724 121.035 -1.311 RESID 24 (E): HA 3.591 3.591 4.108 -0.517 RESID 24 (E): C 178.597 178.597 178.581 0.016 RESID 24 (E): CA 63.490 63.490 60.944 2.546 RESID 24 (E): CB 27.433 27.433 28.886 -1.453 RESID 24 (E): H 9.641 9.641 9.027 0.614 RESID 25 (G): N 104.430 104.430 108.374 -3.944 RESID 25 (G): C 175.425 175.425 175.908 -0.483 RESID 25 (G): CA 47.334 47.334 46.991 0.343 RESID 25 (G): H 8.423 8.423 8.048 0.375 RESID 26 (D): N 123.128 123.128 123.774 -0.646 RESID 26 (D): HA 4.530 4.530 4.417 0.113 RESID 26 (D): C 177.878 177.878 178.690 -0.812 RESID 26 (D): CA 57.429 57.429 58.253 -0.824 RESID 26 (D): CB 41.612 41.612 40.697 0.915 RESID 26 (D): H 7.859 7.859 7.606 0.253 RESID 27 (I): N 118.864 118.864 120.127 -1.263 RESID 27 (I): HA 3.534 3.534 3.770 -0.236 RESID 27 (I): C 178.225 178.225 177.979 0.246 RESID 27 (I): CA 65.627 65.627 65.267 0.360 RESID 27 (I): CB 37.614 37.614 38.090 -0.476 RESID 27 (I): H 8.055 8.055 8.083 -0.028 RESID 28 (L): N 119.416 119.416 120.881 -1.465 RESID 28 (L): HA 3.861 3.861 4.160 -0.299 RESID 28 (L): C 179.884 179.884 178.518 1.366 RESID 28 (L): CA 58.758 58.758 58.188 0.570 RESID 28 (L): CB 41.137 41.137 41.641 -0.504 RESID 28 (L): H 8.423 8.423 8.251 0.172 RESID 29 (T): N 119.586 119.586 116.164 3.422 RESID 29 (T): HA 3.790 3.790 3.845 -0.055 RESID 29 (T): C 176.530 176.530 176.774 -0.244 RESID 29 (T): CA 67.322 67.322 67.427 -0.105 RESID 29 (T): CB 68.372 68.372 68.712 -0.340 RESID 29 (T): H 8.552 8.552 7.904 0.648 RESID 30 (V): N 119.948 119.948 121.275 -1.327 RESID 30 (V): HA 3.601 3.601 3.427 0.174 RESID 30 (V): C 178.670 178.670 178.091 0.579 RESID 30 (V): CA 66.081 66.081 66.183 -0.102 RESID 30 (V): CB 32.993 32.993 31.471 1.522 RESID 30 (V): H 7.959 7.959 7.981 -0.022 RESID 31 (F): N 113.636 113.636 117.292 -3.656 RESID 31 (F): HA 4.006 4.006 4.436 -0.430 RESID 31 (F): C 180.133 180.133 177.443 2.690 RESID 31 (F): CA 62.266 62.266 60.574 1.692 RESID 31 (F): CB 37.711 37.711 38.479 -0.768 RESID 31 (F): H 8.726 8.726 7.933 0.793 RESID 32 (S): N 119.746 119.746 114.759 4.987 RESID 32 (S): HA 5.107 5.107 4.232 0.875 RESID 32 (S): C 173.450 173.450 176.286 -2.836 RESID 32 (S): CA 61.440 61.440 61.076 0.364 RESID 32 (S): CB 62.690 62.690 62.896 -0.206 RESID 32 (S): H 8.564 8.564 8.272 0.292 RESID 33 (E): N 118.689 118.689 120.786 -2.097 RESID 33 (E): HA 3.854 3.854 4.058 -0.204 RESID 33 (E): C 176.471 176.471 177.967 -1.496 RESID 33 (E): CA 57.997 57.997 58.002 -0.005 RESID 33 (E): CB 29.503 29.503 29.211 0.292 RESID 33 (E): H 6.733 6.733 7.410 -0.677 RESID 34 (Y): N 111.313 111.313 117.842 -6.529 RESID 34 (Y): HA 4.469 4.469 4.498 -0.029 RESID 34 (Y): C 174.351 174.351 176.288 -1.937 RESID 34 (Y): CA 57.940 57.940 58.637 -0.697 RESID 34 (Y): CB 39.557 39.557 38.716 0.841 RESID 34 (Y): H 6.662 6.662 7.378 -0.716 RESID 35 (G): N 106.055 106.055 107.649 -1.594 RESID 35 (G): C 170.709 170.709 174.106 -3.397 RESID 35 (G): CA 45.230 45.230 45.128 0.102 RESID 35 (G): H 7.302 7.302 7.585 -0.283 RESID 36 (V): N 121.596 121.596 116.787 4.809 RESID 36 (V): HA 4.492 4.492 4.573 -0.081 RESID 36 (V): CA 59.912 59.912 58.506 1.406 RESID 36 (V): CB 33.632 33.632 32.624 1.008 RESID 36 (V): H 8.595 8.595 7.612 0.983 RESID 37 (P): HA 4.499 4.499 4.707 -0.208 RESID 37 (P): C 176.150 176.150 176.010 0.140 RESID 37 (P): CA 62.320 62.320 62.634 -0.314 RESID 37 (P): CB 31.945 31.945 31.008 0.937 RESID 38 (V): N 114.135 114.135 122.564 -8.429 RESID 38 (V): HA 4.436 4.436 4.649 -0.213 RESID 38 (V): C 175.124 175.124 175.441 -0.317 RESID 38 (V): CA 60.488 60.488 59.893 0.595 RESID 38 (V): CB 32.560 32.560 34.922 -2.362 RESID 38 (V): H 9.006 9.006 7.731 1.275 RESID 39 (D): N 118.095 118.095 121.860 -3.765 RESID 39 (D): HA 4.626 4.626 4.739 -0.113 RESID 39 (D): C 174.577 174.577 175.236 -0.659 RESID 39 (D): CA 54.706 54.706 55.463 -0.757 RESID 39 (D): CB 43.495 43.495 41.692 1.803 RESID 39 (D): H 7.454 7.454 8.242 -0.788 RESID 40 (V): N 121.566 121.566 121.811 -0.245 RESID 40 (V): HA 4.897 4.897 4.695 0.202 RESID 40 (V): C 170.928 170.928 174.480 -3.552 RESID 40 (V): CA 60.729 60.729 60.661 0.068 RESID 40 (V): CB 34.373 34.373 34.129 0.244 RESID 40 (V): H 7.576 7.576 8.281 -0.705 RESID 41 (I): N 125.247 125.247 128.972 -3.725 RESID 41 (I): HA 4.752 4.752 4.303 0.449 RESID 41 (I): C 175.440 175.440 173.881 1.559 RESID 41 (I): CA 61.609 61.609 59.797 1.812 RESID 41 (I): H 8.929 8.929 9.012 -0.083 RESID 42 (L): N 128.791 128.791 128.321 0.470 RESID 42 (L): HA 4.387 4.387 4.879 -0.492 RESID 42 (L): C 174.979 174.979 176.333 -1.354 RESID 42 (L): CA 53.345 53.345 53.083 0.262 RESID 42 (L): CB 43.298 43.298 45.940 -2.642 RESID 42 (L): H 8.309 8.309 8.695 -0.386 RESID 43 (S): N 122.753 122.753 120.758 1.995 RESID 43 (S): HA 3.821 3.821 4.505 -0.684 RESID 43 (S): C 173.870 173.870 173.836 0.034 RESID 43 (S): CA 59.707 59.707 59.333 0.374 RESID 43 (S): CB 62.714 62.714 63.613 -0.899 RESID 43 (S): H 8.317 8.317 9.060 -0.743 RESID 44 (R): N 128.068 128.068 125.644 2.424 RESID 44 (R): HA 4.763 4.763 5.265 -0.502 RESID 44 (R): C 175.094 175.094 175.788 -0.694 RESID 44 (R): CA 54.100 54.100 54.916 -0.816 RESID 44 (R): CB 34.218 34.218 34.626 -0.408 RESID 44 (R): H 8.152 8.152 8.301 -0.149 RESID 45 (D): N 123.595 123.595 123.820 -0.225 RESID 45 (D): HA 4.172 4.172 4.715 -0.543 RESID 45 (D): C 177.467 177.467 177.153 0.314 RESID 45 (D): CA 54.898 54.898 54.735 0.163 RESID 45 (D): CB 43.568 43.568 42.373 1.195 RESID 45 (D): H 8.628 8.628 8.707 -0.079 RESID 46 (E): N 125.161 125.161 122.111 3.050 RESID 46 (E): HA 3.843 3.843 4.179 -0.336 RESID 46 (E): C 175.690 175.690 177.209 -1.519 RESID 46 (E): CA 58.861 58.861 58.496 0.365 RESID 46 (E): CB 29.636 29.636 29.855 -0.220 RESID 46 (E): H 9.013 9.013 8.795 0.218 RESID 47 (N): N 115.135 115.135 118.609 -3.474 RESID 47 (N): HA 4.842 4.842 4.611 0.231 RESID 47 (N): C 176.655 176.655 176.638 0.017 RESID 47 (N): CA 54.897 54.897 55.085 -0.188 RESID 47 (N): CB 40.141 40.141 38.111 2.030 RESID 47 (N): H 8.926 8.926 8.289 0.637 RESID 48 (T): N 107.544 107.544 113.083 -5.539 RESID 48 (T): HA 4.400 4.400 4.373 0.027 RESID 48 (T): C 176.484 176.484 174.680 1.804 RESID 48 (T): CA 61.513 61.513 62.098 -0.585 RESID 48 (T): CB 71.189 71.189 69.316 1.873 RESID 48 (T): H 8.455 8.455 7.858 0.597 RESID 49 (G): N 111.753 111.753 108.976 2.777 RESID 49 (G): C 173.167 173.167 173.499 -0.332 RESID 49 (G): CA 45.628 45.628 45.368 0.260 RESID 49 (G): H 8.607 8.607 8.047 0.560 RESID 50 (E): N 119.978 119.978 118.390 1.588 RESID 50 (E): HA 4.071 4.071 4.524 -0.453 RESID 50 (E): C 176.629 176.629 176.173 0.456 RESID 50 (E): CA 56.500 56.500 54.801 1.699 RESID 50 (E): CB 30.927 30.927 31.067 -0.140 RESID 50 (E): H 7.796 7.796 7.935 -0.139 RESID 51 (S): N 115.672 115.672 116.866 -1.194 RESID 51 (S): HA 4.205 4.205 4.706 -0.501 RESID 51 (S): C 176.532 176.532 174.845 1.687 RESID 51 (S): CA 58.320 58.320 59.517 -1.197 RESID 51 (S): CB 64.596 64.596 63.305 1.291 RESID 51 (S): H 8.889 8.889 8.816 0.073 RESID 52 (Q): N 123.139 123.139 123.532 -0.393 RESID 52 (Q): HA 4.421 4.421 4.199 0.222 RESID 52 (Q): C 177.396 177.396 176.252 1.144 RESID 52 (Q): CA 55.051 55.051 56.507 -1.456 RESID 52 (Q): CB 29.874 29.874 29.050 0.824 RESID 52 (Q): H 9.078 9.078 8.983 0.095 RESID 53 (G): N 105.904 105.904 105.004 0.900 RESID 53 (G): C 172.046 172.046 173.408 -1.362 RESID 53 (G): CA 46.550 46.550 44.526 2.024 RESID 53 (G): H 8.851 8.851 7.611 1.240 RESID 54 (F): N 111.888 111.888 119.873 -7.985 RESID 54 (F): HA 5.253 5.253 5.045 0.208 RESID 54 (F): C 171.570 171.570 174.397 -2.827 RESID 54 (F): CA 55.592 55.592 54.353 1.239 RESID 54 (F): CB 40.806 40.806 40.627 0.179 RESID 54 (F): H 6.827 6.827 7.614 -0.787 RESID 55 (A): N 121.888 121.888 122.738 -0.850 RESID 55 (A): HA 5.032 5.032 4.769 0.263 RESID 55 (A): C 172.957 172.957 174.724 -1.767 RESID 55 (A): CA 49.477 49.477 50.349 -0.872 RESID 55 (A): H 8.927 8.927 8.108 0.819 RESID 56 (Y): N 115.049 115.049 117.018 -1.969 RESID 56 (Y): HA 5.602 5.602 5.589 0.013 RESID 56 (Y): C 175.162 175.162 174.347 0.815 RESID 56 (Y): CA 55.444 55.444 56.520 -1.075 RESID 56 (Y): CB 42.189 42.189 42.821 -0.632 RESID 56 (Y): H 9.020 9.020 9.120 -0.100 RESID 57 (L): N 122.745 122.745 123.941 -1.196 RESID 57 (L): HA 4.713 4.713 5.088 -0.375 RESID 57 (L): C 172.371 172.371 174.719 -2.348 RESID 57 (L): CA 54.712 54.712 54.438 0.274 RESID 57 (L): CB 46.754 46.754 46.047 0.707 RESID 57 (L): H 8.706 8.706 8.759 -0.053 RESID 58 (K): N 125.469 125.469 128.237 -2.768 RESID 58 (K): HA 4.467 4.467 4.705 -0.238 RESID 58 (K): C 175.152 175.152 174.240 0.912 RESID 58 (K): CA 54.494 54.494 55.454 -0.960 RESID 58 (K): CB 36.479 36.479 34.264 2.215 RESID 58 (K): H 7.948 7.948 9.120 -1.172 RESID 59 (Y): N 126.261 126.261 122.292 3.969 RESID 59 (Y): HA 5.003 5.003 4.809 0.194 RESID 59 (Y): C 176.020 176.020 173.516 2.504 RESID 59 (Y): CA 57.992 57.992 55.958 2.034 RESID 59 (Y): CB 41.715 41.715 40.725 0.990 RESID 59 (Y): H 8.957 8.957 7.882 1.075 RESID 60 (E): N 120.342 120.342 123.739 -3.397 RESID 60 (E): HA 3.839 3.839 4.976 -1.137 RESID 60 (E): C 175.346 175.346 175.641 -0.295 RESID 60 (E): CA 59.057 59.057 55.578 3.479 RESID 60 (E): CB 30.653 30.653 30.641 0.012 RESID 60 (E): H 8.845 8.845 8.751 0.094 RESID 61 (D): N 116.193 116.193 125.958 -9.765 RESID 61 (D): HA 4.915 4.915 4.749 0.166 RESID 61 (D): C 176.659 176.659 175.307 1.352 RESID 61 (D): CA 51.856 51.856 54.898 -3.042 RESID 61 (D): CB 43.726 43.726 42.347 1.379 RESID 61 (D): H 7.922 7.922 8.246 -0.324 RESID 62 (Q): N 125.812 125.812 126.038 -0.226 RESID 62 (Q): HA 4.221 4.221 3.892 0.329 RESID 62 (Q): C 178.430 178.430 177.275 1.155 RESID 62 (Q): CA 58.449 58.449 59.692 -1.243 RESID 62 (Q): CB 28.076 28.076 28.950 -0.874 RESID 62 (Q): H 8.964 8.964 8.650 0.314 RESID 63 (R): N 120.943 120.943 119.021 1.922 RESID 63 (R): HA 3.979 3.979 4.031 -0.052 RESID 63 (R): C 179.350 179.350 178.640 0.710 RESID 63 (R): CA 59.398 59.398 59.657 -0.259 RESID 63 (R): CB 29.466 29.466 29.985 -0.519 RESID 63 (R): H 8.965 8.965 8.612 0.353 RESID 64 (S): N 115.358 115.358 114.401 0.957 RESID 64 (S): HA 3.898 3.898 4.209 -0.311 RESID 64 (S): C 174.444 174.444 176.714 -2.270 RESID 64 (S): CA 62.459 62.459 61.737 0.722 RESID 64 (S): CB 62.040 62.040 62.664 -0.624 RESID 64 (S): H 8.065 8.065 9.202 -1.137 RESID 65 (T): N 113.614 113.614 116.204 -2.590 RESID 65 (T): HA 3.751 3.751 4.584 -0.833 RESID 65 (T): C 175.357 175.357 176.866 -1.509 RESID 65 (T): CA 66.292 66.292 65.598 0.694 RESID 65 (T): CB 68.457 68.457 68.978 -0.521 RESID 65 (T): H 7.484 7.484 8.049 -0.565 RESID 66 (I): N 120.736 120.736 122.519 -1.783 RESID 66 (I): HA 3.653 3.653 3.825 -0.172 RESID 66 (I): C 177.518 177.518 177.850 -0.332 RESID 66 (I): CA 64.014 64.014 64.932 -0.918 RESID 66 (I): CB 42.194 42.194 37.608 4.586 RESID 66 (I): H 6.976 6.976 7.444 -0.468 RESID 67 (L): N 117.584 117.584 121.607 -4.023 RESID 67 (L): HA 3.921 3.921 3.886 0.035 RESID 67 (L): C 179.650 179.650 178.201 1.449 RESID 67 (L): CA 57.452 57.452 58.105 -0.653 RESID 67 (L): CB 42.172 42.172 41.169 1.004 RESID 67 (L): H 7.006 7.006 7.642 -0.636 RESID 68 (A): N 121.025 121.025 120.783 0.242 RESID 68 (A): HA 3.285 3.285 3.766 -0.481 RESID 68 (A): C 179.216 179.216 180.009 -0.793 RESID 68 (A): CA 55.564 55.564 54.758 0.806 RESID 68 (A): CB 18.852 18.852 18.243 0.609 RESID 68 (A): H 8.121 8.121 8.241 -0.120 RESID 69 (V): N 117.799 117.799 117.850 -0.051 RESID 69 (V): HA 3.243 3.243 3.620 -0.377 RESID 69 (V): C 178.541 178.541 178.098 0.443 RESID 69 (V): CA 67.237 67.237 66.720 0.517 RESID 69 (V): CB 31.679 31.679 31.135 0.544 RESID 69 (V): H 8.012 8.012 8.259 -0.247 RESID 70 (D): N 117.013 117.013 118.713 -1.700 RESID 70 (D): HA 4.339 4.339 4.442 -0.103 RESID 70 (D): C 178.330 178.330 178.261 0.069 RESID 70 (D): CA 57.131 57.131 56.859 0.272 RESID 70 (D): CB 40.465 40.465 41.157 -0.692 RESID 70 (D): H 8.216 8.216 8.300 -0.084 RESID 71 (N): N 112.777 112.777 117.160 -4.383 RESID 71 (N): HA 4.587 4.587 4.581 0.006 RESID 71 (N): C 176.314 176.314 177.087 -0.773 RESID 71 (N): CA 55.474 55.474 55.538 -0.064 RESID 71 (N): CB 40.592 40.592 38.907 1.685 RESID 71 (N): H 7.582 7.582 8.302 -0.720 RESID 72 (L): N 116.551 116.551 117.407 -0.856 RESID 72 (L): HA 4.494 4.494 4.360 0.134 RESID 72 (L): C 177.500 177.500 176.478 1.022 RESID 72 (L): CA 54.590 54.590 54.769 -0.179 RESID 72 (L): CB 42.862 42.862 42.318 0.544 RESID 72 (L): H 8.201 8.201 7.581 0.620 RESID 73 (N): N 118.974 118.974 118.675 0.299 RESID 73 (N): HA 4.392 4.392 4.674 -0.282 RESID 73 (N): C 177.151 177.151 176.756 0.395 RESID 73 (N): CA 56.276 56.276 54.839 1.437 RESID 73 (N): CB 38.853 38.853 37.729 1.124 RESID 73 (N): H 7.406 7.406 7.541 -0.135 RESID 74 (G): N 116.478 116.478 114.362 2.116 RESID 74 (G): C 172.756 172.756 173.845 -1.089 RESID 74 (G): CA 45.662 45.662 45.184 0.478 RESID 74 (G): H 9.106 9.106 9.008 0.099 RESID 75 (F): N 123.853 123.853 122.512 1.341 RESID 75 (F): HA 4.328 4.328 4.481 -0.153 RESID 75 (F): C 175.065 175.065 174.501 0.564 RESID 75 (F): CA 58.371 58.371 57.690 0.681 RESID 75 (F): CB 40.947 40.947 40.140 0.807 RESID 75 (F): H 8.074 8.074 7.970 0.104 RESID 76 (K): N 126.700 126.700 127.508 -0.808 RESID 76 (K): HA 4.536 4.536 5.207 -0.671 RESID 76 (K): C 175.395 175.395 175.746 -0.351 RESID 76 (K): CA 56.227 56.227 54.511 1.716 RESID 76 (K): CB 32.969 32.969 32.524 0.445 RESID 76 (K): H 7.766 7.766 7.885 -0.119 RESID 77 (I): N 120.686 120.686 123.981 -3.295 RESID 77 (I): HA 4.231 4.231 4.069 0.162 RESID 77 (I): C 177.605 177.605 176.341 1.264 RESID 77 (I): CA 59.981 59.981 60.816 -0.835 RESID 77 (I): CB 40.409 40.409 39.761 0.647 RESID 77 (I): H 8.005 8.005 8.855 -0.850 RESID 78 (G): N 118.352 118.352 115.868 2.484 RESID 78 (G): C 175.639 175.639 175.345 0.294 RESID 78 (G): CA 47.227 47.227 45.241 1.986 RESID 78 (G): H 9.800 9.800 9.064 0.736 RESID 79 (G): N 104.167 104.167 103.832 0.335 RESID 79 (G): C 173.371 173.371 174.361 -0.990 RESID 79 (G): CA 45.037 45.037 44.803 0.234 RESID 79 (G): H 8.795 8.795 8.243 0.552 RESID 80 (R): N 119.090 119.090 121.231 -2.141 RESID 80 (R): HA 4.590 4.590 4.614 -0.024 RESID 80 (R): C 174.563 174.563 174.524 0.039 RESID 80 (R): CA 54.615 54.615 53.916 0.699 RESID 80 (R): CB 33.487 33.487 31.631 1.856 RESID 80 (R): H 7.281 7.281 7.666 -0.385 RESID 81 (A): N 126.039 126.039 125.070 0.969 RESID 81 (A): HA 4.216 4.216 5.033 -0.817 RESID 81 (A): C 177.149 177.149 176.968 0.181 RESID 81 (A): CA 51.081 51.081 50.511 0.570 RESID 81 (A): CB 19.226 19.226 20.179 -0.953 RESID 81 (A): H 8.651 8.651 8.379 0.272 RESID 82 (L): N 125.451 125.451 125.095 0.356 RESID 82 (L): HA 4.390 4.390 4.384 0.006 RESID 82 (L): C 177.498 177.498 176.479 1.019 RESID 82 (L): CA 56.065 56.065 54.956 1.109 RESID 82 (L): CB 43.267 43.267 42.529 0.738 RESID 82 (L): H 8.805 8.805 8.775 0.030 RESID 83 (K): N 123.253 123.253 124.181 -0.928 RESID 83 (K): C 174.892 174.892 174.728 0.164 RESID 83 (K): CA 54.892 54.892 54.134 0.758 RESID 83 (K): H 7.768 7.768 8.574 -0.806 RESID 84 (I): N 125.577 125.577 123.712 1.865 RESID 84 (I): HA 5.581 5.581 5.290 0.291 RESID 84 (I): C 174.901 174.901 175.916 -1.015 RESID 84 (I): CA 58.803 58.803 57.972 0.831 RESID 84 (I): CB 40.306 40.306 39.865 0.441 RESID 84 (I): H 8.616 8.616 8.576 0.040 RESID 85 (D): N 125.373 125.373 123.563 1.810 RESID 85 (D): HA 4.909 4.909 4.825 0.084 RESID 85 (D): C 174.826 174.826 174.082 0.744 RESID 85 (D): CA 52.372 52.372 52.525 -0.153 RESID 85 (D): CB 45.290 45.290 44.684 0.607 RESID 85 (D): H 8.907 8.907 8.852 0.055 RESID 86 (H): N 121.396 121.396 122.310 -0.914 RESID 86 (H): CA 57.540 57.540 57.966 -0.426 RESID 86 (H): CB 30.985 30.985 30.717 0.268 RESID 86 (H): H 8.970 8.970 8.711 0.259 RESID 87 (T): N 116.761 116.761 117.613 -0.852 RESID 87 (T): HA 4.652 4.652 4.499 0.153 RESID 87 (T): C 171.272 171.272 172.895 -1.623 RESID 87 (T): CA 60.710 60.710 61.120 -0.410 RESID 87 (T): CB 69.764 69.764 70.394 -0.630 RESID 87 (T): H 8.557 8.557 8.195 0.362 RESID 88 (F): N 120.343 120.343 125.389 -5.046 RESID 88 (F): HA 5.273 5.273 5.047 0.226 RESID 88 (F): C 174.288 174.288 173.666 0.622 RESID 88 (F): CA 55.959 55.959 57.321 -1.362 RESID 88 (F): CB 41.079 41.079 41.812 -0.733 RESID 88 (F): H 8.114 8.114 8.434 -0.320 RESID 89 (Y): N 123.043 123.043 127.458 -4.415 RESID 89 (Y): HA 4.026 4.026 4.617 -0.591 RESID 89 (Y): C 173.155 173.155 173.409 -0.254 RESID 89 (Y): CA 57.493 57.493 57.217 0.276 RESID 89 (Y): CB 39.829 39.829 42.034 -2.205 RESID 89 (Y): H 8.176 8.176 7.998 0.178 RESID 90 (R): N 129.004 129.004 126.468 2.536 RESID 90 (R): HA 4.398 4.398 4.223 0.175 RESID 90 (R): CA 51.548 51.548 52.137 -0.589 RESID 90 (R): CB 30.882 30.882 29.830 1.052 RESID 90 (R): H 7.078 7.078 7.978 -0.900 RESID 91 (P): HA 4.155 4.155 3.947 0.208 RESID 91 (P): C 176.340 176.340 176.758 -0.418 RESID 91 (P): CA 62.454 62.454 62.619 -0.165 RESID 91 (P): CB 33.072 33.072 31.176 1.896 RESID 92 (K): N 119.682 119.682 125.712 -6.030 RESID 92 (K): CA 54.711 54.711 55.717 -1.006 RESID 92 (K): H 8.644 8.644 7.801 0.843 RESID 93 (R): C 178.899 178.899 177.825 1.074 RESID 93 (R): CA 59.125 59.125 58.425 0.700 RESID 94 (S): N 112.166 112.166 114.106 -1.940 RESID 94 (S): HA 4.176 4.176 4.389 -0.213 RESID 94 (S): C 175.776 175.776 175.262 0.514 RESID 94 (S): CA 60.031 60.031 60.699 -0.668 RESID 94 (S): CB 62.152 62.152 62.973 -0.821 RESID 94 (S): H 8.299 8.299 8.328 -0.029 RESID 95 (L): N 122.179 122.179 121.258 0.921 RESID 95 (L): HA 4.651 4.651 4.831 -0.180 RESID 95 (L): C 175.381 175.381 176.731 -1.350 RESID 95 (L): CA 53.934 53.934 53.343 0.591 RESID 95 (L): CB 41.861 41.861 42.666 -0.805 RESID 95 (L): H 7.159 7.159 7.419 -0.260 RESID 96 (Q): N 118.834 118.834 120.495 -1.661 RESID 96 (Q): HA 4.030 4.030 4.038 -0.008 RESID 96 (Q): C 177.751 177.751 177.617 0.134 RESID 96 (Q): CA 60.705 60.705 59.491 1.214 RESID 96 (Q): CB 28.822 28.822 28.194 0.628 RESID 96 (Q): H 7.329 7.329 7.608 -0.279 RESID 97 (K): N 116.469 116.469 119.658 -3.189 RESID 97 (K): HA 4.060 4.060 4.044 0.016 RESID 97 (K): C 179.164 179.164 179.034 0.130 RESID 97 (K): CA 59.430 59.430 59.115 0.315 RESID 97 (K): CB 31.511 31.511 31.834 -0.323 RESID 97 (K): H 8.614 8.614 8.250 0.364 RESID 98 (Y): N 124.165 124.165 121.718 2.447 RESID 98 (Y): HA 4.079 4.079 4.111 -0.032 RESID 98 (Y): C 177.316 177.316 177.830 -0.514 RESID 98 (Y): CA 62.205 62.205 62.017 0.188 RESID 98 (Y): CB 37.162 37.162 38.426 -1.264 RESID 98 (Y): H 7.585 7.585 7.685 -0.100 RESID 99 (Y): N 117.955 117.955 117.635 0.320 RESID 99 (Y): HA 5.078 5.078 4.202 0.876 RESID 99 (Y): C 180.957 180.957 178.487 2.470 RESID 99 (Y): CA 57.741 57.741 62.506 -4.765 RESID 99 (Y): CB 37.083 37.083 37.958 -0.875 RESID 99 (Y): H 8.660 8.660 8.007 0.653 RESID 100 (E): N 118.796 118.796 119.224 -0.428 RESID 100 (E): HA 4.024 4.024 3.966 0.058 RESID 100 (E): C 178.571 178.571 178.615 -0.044 RESID 100 (E): CA 59.400 59.400 59.595 -0.195 RESID 100 (E): CB 29.660 29.660 29.520 0.140 RESID 100 (E): H 8.263 8.263 8.437 -0.174 RESID 101 (A): N 123.346 123.346 122.691 0.655 RESID 101 (A): HA 4.244 4.244 3.984 0.260 RESID 101 (A): C 181.331 181.331 179.724 1.607 RESID 101 (A): CA 54.851 54.851 55.225 -0.374 RESID 101 (A): CB 18.559 18.559 18.408 0.151 RESID 101 (A): H 7.966 7.966 8.292 -0.326 RESID 102 (V): N 120.241 120.241 119.187 1.054 RESID 102 (V): HA 3.713 3.713 3.540 0.173 RESID 102 (V): C 176.967 176.967 177.887 -0.920 RESID 102 (V): CA 67.433 67.433 67.028 0.404 RESID 102 (V): CB 31.721 31.721 31.513 0.208 RESID 102 (V): H 8.331 8.331 8.089 0.242 RESID 103 (K): N 120.001 120.001 119.696 0.305 RESID 103 (K): HA 3.859 3.859 3.981 -0.122 RESID 103 (K): C 178.500 178.500 179.006 -0.506 RESID 103 (K): CA 59.652 59.652 59.925 -0.273 RESID 103 (K): CB 32.040 32.040 32.341 -0.301 RESID 103 (K): H 8.201 8.201 7.841 0.360 RESID 104 (E): N 116.335 116.335 118.264 -1.929 RESID 104 (E): HA 3.928 3.928 4.105 -0.177 RESID 104 (E): C 178.645 178.645 179.112 -0.467 RESID 104 (E): CA 59.110 59.110 59.061 0.049 RESID 104 (E): CB 29.607 29.607 29.331 0.276 RESID 104 (E): H 7.909 7.909 8.231 -0.322 RESID 105 (E): N 119.210 119.210 120.587 -1.377 RESID 105 (E): HA 3.844 3.844 4.125 -0.281 RESID 105 (E): C 178.613 178.613 179.190 -0.577 RESID 105 (E): CA 58.162 58.162 58.705 -0.543 RESID 105 (E): CB 29.754 29.754 29.158 0.596 RESID 105 (E): H 7.257 7.257 7.941 -0.684 RESID 106 (L): N 117.408 117.408 119.677 -2.269 RESID 106 (L): HA 3.976 3.976 3.965 0.011 RESID 106 (L): C 178.646 178.646 178.980 -0.334 RESID 106 (L): CA 56.699 56.699 58.102 -1.403 RESID 106 (L): CB 40.455 40.455 41.545 -1.090 RESID 106 (L): H 8.169 8.169 7.937 0.232 RESID 107 (D): N 119.073 119.073 119.192 -0.119 RESID 107 (D): HA 4.521 4.521 4.399 0.122 RESID 107 (D): C 177.069 177.069 179.134 -2.065 RESID 107 (D): CA 55.099 55.099 57.683 -2.584 RESID 107 (D): CB 40.670 40.670 40.429 0.241 RESID 107 (D): H 8.003 8.003 7.794 0.209 RESID 108 (R): N 120.705 120.705 117.334 3.371 RESID 108 (R): HA 4.067 4.067 4.093 -0.027 RESID 108 (R): C 176.990 176.990 177.989 -0.999 RESID 108 (R): CA 57.517 57.517 58.981 -1.464 RESID 108 (R): CB 30.407 30.407 30.133 0.274 RESID 108 (R): H 7.603 7.603 7.892 -0.289 RESID 109 (D): N 120.246 120.246 118.713 1.533 RESID 109 (D): HA 4.521 4.521 4.537 -0.016 RESID 109 (D): C 176.630 176.630 177.995 -1.365 RESID 109 (D): CA 55.028 55.028 56.140 -1.112 RESID 109 (D): CB 40.936 40.936 41.106 -0.170 RESID 109 (D): H 8.226 8.226 7.635 0.591 RESID 110 (I): N 120.386 120.386 118.777 1.609 RESID 110 (I): HA 3.987 3.987 3.948 0.039 RESID 110 (I): C 176.996 176.996 177.641 -0.645 RESID 110 (I): CA 62.241 62.241 62.739 -0.498 RESID 110 (I): CB 38.359 38.359 38.006 0.353 RESID 110 (I): H 7.863 7.863 8.026 -0.163 RESID 111 (V): N 122.548 122.548 115.209 7.339 RESID 111 (V): HA 3.946 3.946 3.587 0.359 RESID 111 (V): C 176.938 176.938 176.180 0.758 RESID 111 (V): CA 63.499 63.499 65.550 -2.051 RESID 111 (V): CB 32.223 32.223 30.703 1.520 RESID 111 (V): H 8.016 8.016 8.756 -0.740 RESID 112 (S): N 117.984 117.984 114.339 3.645 RESID 112 (S): HA 4.317 4.317 4.501 -0.184 RESID 112 (S): C 175.154 175.154 173.594 1.560 RESID 112 (S): CA 59.025 59.025 58.340 0.686 RESID 112 (S): CB 63.419 63.419 65.498 -2.079 RESID 112 (S): H 8.187 8.187 8.339 -0.152 RESID 113 (K): N 122.727 122.727 121.403 1.324 RESID 113 (K): HA 4.209 4.209 4.097 0.112 RESID 113 (K): C 176.713 176.713 174.272 2.441 RESID 113 (K): CA 56.844 56.844 56.571 0.274 RESID 113 (K): CB 32.794 32.794 32.910 -0.116 RESID 113 (K): H 8.152 8.152 8.387 -0.235 RESID 114 (N): N 118.886 118.886 122.955 -4.069 RESID 114 (N): C 175.227 175.227 174.304 0.923 RESID 114 (N): CA 53.549 53.549 52.983 0.566 RESID 114 (N): H 8.261 8.261 8.675 -0.414 RESID 115 (N): N 119.345 119.345 123.839 -4.494 RESID 115 (N): C 174.896 174.896 173.823 1.073 RESID 115 (N): CA 53.476 53.476 52.270 1.206 RESID 115 (N): H 8.257 8.257 7.916 0.341 RESID 116 (A): N 123.669 123.669 120.733 2.936 RESID 116 (A): HA 4.254 4.254 4.433 -0.179 RESID 116 (A): C 177.567 177.567 177.228 0.339 RESID 116 (A): CA 52.678 52.678 52.176 0.502 RESID 116 (A): CB 19.243 19.243 19.317 -0.074 RESID 116 (A): H 8.094 8.094 8.271 -0.177 RESID 117 (E): N 120.083 120.083 115.076 5.007 RESID 117 (E): C 175.564 175.564 175.944 -0.380 RESID 117 (E): CA 56.602 56.602 57.587 -0.984 RESID 117 (E): H 8.221 8.221 8.725 -0.504 N HA C CA CB H RESID 3 (M): -1.976 -0.155 0.181 1.283 0.526 0.274 RESID 4 (G): 1.593 ----- -1.931 0.151 ----- 0.046 RESID 5 (N): 1.123 0.290 -0.643 -1.664 0.710 -0.463 RESID 6 (E): 2.915 0.160 -0.527 -1.330 1.219 -0.073 RESID 7 (Y): 5.427 -0.088 -1.311 -0.404 -0.510 0.343 RESID 8 (K): 1.802 -0.310 -2.338 -1.195 -0.115 -0.152 RESID 9 (D): -0.238 0.070 0.103 -1.689 0.989 -0.304 RESID 10 (N): 3.052 0.364 0.065 -1.450 -0.353 -0.035 RESID 11 (A): 0.890 -0.069 ----- 1.759 -0.859 1.120 RESID 12 (Y): ----- 0.566 2.354 0.099 4.055 ----- RESID 13 (I): -1.003 0.418 0.167 1.440 -0.696 1.003 RESID 14 (Y): 0.265 -0.304 -0.446 -0.223 -0.678 0.420 RESID 15 (I): 3.093 -0.844 -1.829 0.907 -2.101 0.283 RESID 16 (G): 1.152 ----- -0.477 0.279 ----- 1.021 RESID 17 (N): -4.042 -0.346 -0.613 -0.814 -0.578 -0.051 RESID 18 (L): -10.970 -0.455 1.849 0.260 -1.237 -0.343 RESID 19 (N): 5.282 -0.302 0.769 1.118 -1.290 0.333 RESID 20 (R): 5.009 -0.285 -1.279 0.700 -0.635 0.252 RESID 21 (E): 0.917 -0.047 0.869 0.700 1.070 0.818 RESID 22 (L): -6.676 0.205 2.393 1.036 0.489 0.022 RESID 23 (T): 0.527 -0.366 -0.331 0.436 0.409 1.087 RESID 24 (E): -1.311 -0.517 0.016 2.546 -1.453 0.614 RESID 25 (G): -3.944 ----- -0.483 0.343 ----- 0.375 RESID 26 (D): -0.646 0.113 -0.812 -0.824 0.915 0.253 RESID 27 (I): -1.263 -0.236 0.246 0.360 -0.476 -0.028 RESID 28 (L): -1.465 -0.299 1.366 0.570 -0.504 0.172 RESID 29 (T): 3.422 -0.055 -0.244 -0.105 -0.340 0.648 RESID 30 (V): -1.327 0.174 0.579 -0.102 1.522 -0.022 RESID 31 (F): -3.656 -0.430 2.690 1.692 -0.768 0.793 RESID 32 (S): 4.987 0.875 -2.836 0.364 -0.206 0.292 RESID 33 (E): -2.097 -0.204 -1.496 -0.005 0.292 -0.677 RESID 34 (Y): -6.529 -0.029 -1.937 -0.697 0.841 -0.716 RESID 35 (G): -1.594 ----- -3.397 0.102 ----- -0.283 RESID 36 (V): 4.809 -0.081 ----- 1.406 1.008 0.983 RESID 37 (P): ----- -0.208 0.140 -0.314 0.937 ----- RESID 38 (V): -8.429 -0.213 -0.317 0.595 -2.362 1.275 RESID 39 (D): -3.765 -0.113 -0.659 -0.757 1.803 -0.788 RESID 40 (V): -0.245 0.202 -3.552 0.068 0.244 -0.705 RESID 41 (I): -3.725 0.449 1.559 1.812 ----- -0.083 RESID 42 (L): 0.470 -0.492 -1.354 0.262 -2.642 -0.386 RESID 43 (S): 1.995 -0.684 0.034 0.374 -0.899 -0.743 RESID 44 (R): 2.424 -0.502 -0.694 -0.816 -0.408 -0.149 RESID 45 (D): -0.225 -0.543 0.314 0.163 1.195 -0.079 RESID 46 (E): 3.050 -0.336 -1.519 0.365 -0.220 0.218 RESID 47 (N): -3.474 0.231 0.017 -0.188 2.030 0.637 RESID 48 (T): -5.539 0.027 1.804 -0.585 1.873 0.597 RESID 49 (G): 2.777 ----- -0.332 0.260 ----- 0.560 RESID 50 (E): 1.588 -0.453 0.456 1.699 -0.140 -0.139 RESID 51 (S): -1.194 -0.501 1.687 -1.197 1.291 0.073 RESID 52 (Q): -0.393 0.222 1.144 -1.456 0.824 0.095 RESID 53 (G): 0.900 ----- -1.362 2.024 ----- 1.240 RESID 54 (F): -7.985 0.208 -2.827 1.239 0.179 -0.787 RESID 55 (A): -0.850 0.263 -1.767 -0.872 ----- 0.819 RESID 56 (Y): -1.969 0.013 0.815 -1.075 -0.632 -0.100 RESID 57 (L): -1.196 -0.375 -2.348 0.274 0.707 -0.053 RESID 58 (K): -2.768 -0.238 0.912 -0.960 2.215 -1.172 RESID 59 (Y): 3.969 0.194 2.504 2.034 0.990 1.075 RESID 60 (E): -3.397 -1.137 -0.295 3.479 0.012 0.094 RESID 61 (D): -9.765 0.166 1.352 -3.042 1.379 -0.324 RESID 62 (Q): -0.226 0.329 1.155 -1.243 -0.874 0.314 RESID 63 (R): 1.922 -0.052 0.710 -0.259 -0.519 0.353 RESID 64 (S): 0.957 -0.311 -2.270 0.722 -0.624 -1.137 RESID 65 (T): -2.590 -0.833 -1.509 0.694 -0.521 -0.565 RESID 66 (I): -1.783 -0.172 -0.332 -0.918 4.586 -0.468 RESID 67 (L): -4.023 0.035 1.449 -0.653 1.004 -0.636 RESID 68 (A): 0.242 -0.481 -0.793 0.806 0.609 -0.120 RESID 69 (V): -0.051 -0.377 0.443 0.517 0.544 -0.247 RESID 70 (D): -1.700 -0.103 0.069 0.272 -0.692 -0.084 RESID 71 (N): -4.383 0.006 -0.773 -0.064 1.685 -0.720 RESID 72 (L): -0.856 0.134 1.022 -0.179 0.544 0.620 RESID 73 (N): 0.299 -0.282 0.395 1.437 1.124 -0.135 RESID 74 (G): 2.116 ----- -1.089 0.478 ----- 0.099 RESID 75 (F): 1.341 -0.153 0.564 0.681 0.807 0.104 RESID 76 (K): -0.808 -0.671 -0.351 1.716 0.445 -0.119 RESID 77 (I): -3.295 0.162 1.264 -0.835 0.647 -0.850 RESID 78 (G): 2.484 ----- 0.294 1.986 ----- 0.736 RESID 79 (G): 0.335 ----- -0.990 0.234 ----- 0.552 RESID 80 (R): -2.141 -0.024 0.039 0.699 1.856 -0.385 RESID 81 (A): 0.969 -0.817 0.181 0.570 -0.953 0.272 RESID 82 (L): 0.356 0.006 1.019 1.109 0.738 0.030 RESID 83 (K): -0.928 ----- 0.164 0.758 ----- -0.806 RESID 84 (I): 1.865 0.291 -1.015 0.831 0.441 0.040 RESID 85 (D): 1.810 0.084 0.744 -0.153 0.607 0.055 RESID 86 (H): -0.914 ----- ----- -0.426 0.268 0.259 RESID 87 (T): -0.852 0.153 -1.623 -0.410 -0.630 0.362 RESID 88 (F): -5.046 0.226 0.622 -1.362 -0.733 -0.320 RESID 89 (Y): -4.415 -0.591 -0.254 0.276 -2.205 0.178 RESID 90 (R): 2.536 0.175 ----- -0.589 1.052 -0.900 RESID 91 (P): ----- 0.208 -0.418 -0.165 1.896 ----- RESID 92 (K): -6.030 ----- ----- -1.006 ----- 0.843 RESID 93 (R): ----- ----- 1.074 0.700 ----- ----- RESID 94 (S): -1.940 -0.213 0.514 -0.668 -0.821 -0.029 RESID 95 (L): 0.921 -0.180 -1.350 0.591 -0.805 -0.260 RESID 96 (Q): -1.661 -0.008 0.134 1.214 0.628 -0.279 RESID 97 (K): -3.189 0.016 0.130 0.315 -0.323 0.364 RESID 98 (Y): 2.447 -0.032 -0.514 0.188 -1.264 -0.100 RESID 99 (Y): 0.320 0.876 2.470 -4.765 -0.875 0.653 RESID 100 (E): -0.428 0.058 -0.044 -0.195 0.140 -0.174 RESID 101 (A): 0.655 0.260 1.607 -0.374 0.151 -0.326 RESID 102 (V): 1.054 0.173 -0.920 0.404 0.208 0.242 RESID 103 (K): 0.305 -0.122 -0.506 -0.273 -0.301 0.360 RESID 104 (E): -1.929 -0.177 -0.467 0.049 0.276 -0.322 RESID 105 (E): -1.377 -0.281 -0.577 -0.543 0.596 -0.684 RESID 106 (L): -2.269 0.011 -0.334 -1.403 -1.090 0.232 RESID 107 (D): -0.119 0.122 -2.065 -2.584 0.241 0.209 RESID 108 (R): 3.371 -0.027 -0.999 -1.464 0.274 -0.289 RESID 109 (D): 1.533 -0.016 -1.365 -1.112 -0.170 0.591 RESID 110 (I): 1.609 0.039 -0.645 -0.498 0.353 -0.163 RESID 111 (V): 7.339 0.359 0.758 -2.051 1.520 -0.740 RESID 112 (S): 3.645 -0.184 1.560 0.686 -2.079 -0.152 RESID 113 (K): 1.324 0.112 2.441 0.274 -0.116 -0.235 RESID 114 (N): -4.069 ----- 0.923 0.566 ----- -0.414 RESID 115 (N): -4.494 ----- 1.073 1.206 ----- 0.341 RESID 116 (A): 2.936 -0.179 0.339 0.502 -0.074 -0.177 RESID 117 (E): 5.007 ----- -0.380 -0.984 ----- -0.504 DATA CS_STAT_INFO N RMS: 3.286 ppm Count: 111 Average Difference: 0.469 +/- 3.267 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 118 Average Difference: 0.047 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.285 ppm Count: 111 Average Difference: 0.103 +/- 1.287 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 116 Average Difference: -0.054 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 1.182 ppm Count: 99 Average Difference: -0.184 +/- 1.174 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 111 Average Difference: -0.042 +/- 0.532 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.286 4.286 4.681 -0.395 RESID 2 (A): C 177.853 177.853 178.138 -0.285 RESID 2 (A): CA 52.661 52.661 52.031 0.630 RESID 2 (A): CB 19.308 19.308 18.756 0.552 RESID 3 (M): N 119.404 119.404 124.289 -4.885 RESID 3 (M): HA 4.435 4.435 4.404 0.031 RESID 3 (M): C 176.731 176.731 178.270 -1.539 RESID 3 (M): CA 55.503 55.503 58.901 -3.398 RESID 3 (M): CB 32.795 32.795 32.637 0.158 RESID 3 (M): H 8.530 8.530 8.258 0.272 RESID 4 (G): N 109.968 109.968 105.337 4.631 RESID 4 (G): C 174.057 174.057 175.022 -0.965 RESID 4 (G): CA 45.363 45.363 46.261 -0.898 RESID 4 (G): H 8.414 8.414 8.709 -0.295 RESID 5 (N): N 118.659 118.659 117.876 0.783 RESID 5 (N): HA 4.606 4.606 4.868 -0.262 RESID 5 (N): C 175.443 175.443 176.910 -1.467 RESID 5 (N): CA 53.530 53.530 54.460 -0.930 RESID 5 (N): CB 38.876 38.876 39.309 -0.433 RESID 5 (N): H 8.326 8.326 7.777 0.549 RESID 6 (E): N 120.909 120.909 120.296 0.613 RESID 6 (E): HA 4.097 4.097 4.085 0.012 RESID 6 (E): C 176.261 176.261 177.879 -1.618 RESID 6 (E): CA 57.171 57.171 58.672 -1.501 RESID 6 (E): CB 29.715 29.715 30.466 -0.751 RESID 6 (E): H 8.633 8.633 8.261 0.372 RESID 7 (Y): N 120.283 120.283 118.996 1.287 RESID 7 (Y): HA 4.440 4.440 4.986 -0.546 RESID 7 (Y): C 175.789 175.789 176.182 -0.393 RESID 7 (Y): CA 58.061 58.061 57.024 1.037 RESID 7 (Y): CB 38.193 38.193 36.643 1.550 RESID 7 (Y): H 8.069 8.069 8.308 -0.239 RESID 8 (K): N 121.780 121.780 121.631 0.149 RESID 8 (K): HA 4.107 4.107 4.276 -0.169 RESID 8 (K): C 175.970 175.970 177.137 -1.167 RESID 8 (K): CA 56.550 56.550 58.144 -1.594 RESID 8 (K): CB 33.141 33.141 32.729 0.412 RESID 8 (K): H 7.868 7.868 7.848 0.020 RESID 9 (D): N 119.825 119.825 115.644 4.181 RESID 9 (D): HA 4.577 4.577 4.618 -0.041 RESID 9 (D): C 175.979 175.979 175.951 0.028 RESID 9 (D): CA 54.608 54.608 54.759 -0.151 RESID 9 (D): CB 41.455 41.455 40.123 1.332 RESID 9 (D): H 8.164 8.164 8.760 -0.596 RESID 10 (N): N 119.410 119.410 118.404 1.006 RESID 10 (N): HA 4.935 4.935 4.858 0.077 RESID 10 (N): C 174.654 174.654 174.853 -0.199 RESID 10 (N): CA 52.792 52.792 53.966 -1.174 RESID 10 (N): CB 38.554 38.554 39.836 -1.282 RESID 10 (N): H 8.284 8.284 7.628 0.656 RESID 11 (A): N 122.716 122.716 124.093 -1.377 RESID 11 (A): HA 4.521 4.521 4.248 0.273 RESID 11 (A): CA 53.148 53.148 52.579 0.569 RESID 11 (A): CB 19.223 19.223 18.016 1.207 RESID 11 (A): H 8.260 8.260 7.286 0.974 RESID 12 (Y): HA 4.943 4.943 5.527 -0.584 RESID 12 (Y): C 177.075 177.075 174.908 2.167 RESID 12 (Y): CA 57.314 57.314 56.369 0.945 RESID 12 (Y): CB 42.614 42.614 43.238 -0.624 RESID 13 (I): N 114.211 114.211 117.649 -3.438 RESID 13 (I): HA 4.981 4.981 5.192 -0.211 RESID 13 (I): C 174.500 174.500 174.040 0.460 RESID 13 (I): CA 60.380 60.380 59.037 1.343 RESID 13 (I): CB 39.792 39.792 41.566 -1.774 RESID 13 (I): H 9.358 9.358 8.950 0.408 RESID 14 (Y): N 124.891 124.891 127.490 -2.599 RESID 14 (Y): HA 4.579 4.579 5.159 -0.580 RESID 14 (Y): C 173.192 173.192 173.964 -0.772 RESID 14 (Y): CA 56.202 56.202 56.972 -0.770 RESID 14 (Y): CB 40.163 40.163 40.559 -0.396 RESID 14 (Y): H 9.163 9.163 9.184 -0.021 RESID 15 (I): N 127.801 127.801 126.794 1.007 RESID 15 (I): HA 4.210 4.210 4.753 -0.543 RESID 15 (I): C 173.823 173.823 176.088 -2.265 RESID 15 (I): CA 59.616 59.616 59.173 0.443 RESID 15 (I): CB 39.735 39.735 39.995 -0.260 RESID 15 (I): H 8.569 8.569 8.376 0.193 RESID 16 (G): N 112.441 112.441 112.467 -0.026 RESID 16 (G): C 173.159 173.159 173.394 -0.235 RESID 16 (G): CA 43.244 43.244 43.551 -0.307 RESID 16 (G): H 9.354 9.354 8.018 1.336 RESID 17 (N): N 114.797 114.797 119.012 -4.215 RESID 17 (N): HA 4.347 4.347 4.603 -0.256 RESID 17 (N): C 174.834 174.834 174.726 0.108 RESID 17 (N): CA 53.214 53.214 53.518 -0.304 RESID 17 (N): CB 37.826 37.826 36.859 0.967 RESID 17 (N): H 8.552 8.552 8.541 0.011 RESID 18 (L): N 114.526 114.526 125.533 -11.007 RESID 18 (L): HA 3.994 3.994 4.511 -0.517 RESID 18 (L): C 177.948 177.948 176.449 1.499 RESID 18 (L): CA 53.772 53.772 53.777 -0.005 RESID 18 (L): CB 42.385 42.385 43.574 -1.189 RESID 18 (L): H 7.743 7.743 8.535 -0.792 RESID 19 (N): N 122.718 122.718 117.666 5.052 RESID 19 (N): HA 4.302 4.302 4.608 -0.306 RESID 19 (N): C 178.040 178.040 177.253 0.787 RESID 19 (N): CA 54.421 54.421 53.393 1.028 RESID 19 (N): CB 38.580 38.580 39.273 -0.693 RESID 19 (N): H 8.758 8.758 8.614 0.144 RESID 20 (R): N 128.821 128.821 124.321 4.500 RESID 20 (R): HA 3.790 3.790 4.058 -0.268 RESID 20 (R): C 175.566 175.566 176.877 -1.311 RESID 20 (R): CA 58.775 58.775 58.609 0.166 RESID 20 (R): CB 29.642 29.642 30.206 -0.563 RESID 20 (R): H 8.997 8.997 8.723 0.274 RESID 21 (E): N 117.438 117.438 115.768 1.670 RESID 21 (E): HA 4.214 4.214 4.344 -0.130 RESID 21 (E): C 177.076 177.076 176.118 0.958 RESID 21 (E): CA 56.677 56.677 55.360 1.317 RESID 21 (E): CB 30.451 30.451 29.353 1.098 RESID 21 (E): H 9.043 9.043 8.338 0.705 RESID 22 (L): N 116.311 116.311 122.372 -6.061 RESID 22 (L): HA 4.491 4.491 4.600 -0.109 RESID 22 (L): C 178.389 178.389 175.662 2.727 RESID 22 (L): CA 55.496 55.496 54.172 1.324 RESID 22 (L): CB 42.148 42.148 43.048 -0.900 RESID 22 (L): H 7.183 7.183 7.468 -0.285 RESID 23 (T): N 113.850 113.850 116.245 -2.395 RESID 23 (T): HA 4.289 4.289 4.738 -0.449 RESID 23 (T): C 175.229 175.229 175.334 -0.105 RESID 23 (T): CA 59.895 59.895 59.478 0.417 RESID 23 (T): CB 71.989 71.989 71.561 0.428 RESID 23 (T): H 8.743 8.743 8.378 0.365 RESID 24 (E): N 119.724 119.724 121.250 -1.526 RESID 24 (E): HA 3.591 3.591 4.169 -0.578 RESID 24 (E): C 178.597 178.597 178.568 0.029 RESID 24 (E): CA 63.490 63.490 58.996 4.494 RESID 24 (E): CB 27.433 27.433 28.648 -1.215 RESID 24 (E): H 9.641 9.641 9.056 0.585 RESID 25 (G): N 104.430 104.430 109.231 -4.801 RESID 25 (G): C 175.425 175.425 175.985 -0.560 RESID 25 (G): CA 47.334 47.334 46.767 0.566 RESID 25 (G): H 8.423 8.423 8.566 -0.143 RESID 26 (D): N 123.128 123.128 123.077 0.051 RESID 26 (D): HA 4.530 4.530 4.508 0.022 RESID 26 (D): C 177.878 177.878 178.239 -0.361 RESID 26 (D): CA 57.429 57.429 56.868 0.561 RESID 26 (D): CB 41.612 41.612 41.040 0.572 RESID 26 (D): H 7.859 7.859 7.501 0.358 RESID 27 (I): N 118.864 118.864 120.713 -1.849 RESID 27 (I): HA 3.534 3.534 3.746 -0.212 RESID 27 (I): C 178.225 178.225 178.257 -0.032 RESID 27 (I): CA 65.627 65.627 64.947 0.680 RESID 27 (I): CB 37.614 37.614 38.100 -0.486 RESID 27 (I): H 8.055 8.055 7.692 0.363 RESID 28 (L): N 119.416 119.416 120.688 -1.272 RESID 28 (L): HA 3.861 3.861 4.204 -0.343 RESID 28 (L): C 179.884 179.884 178.946 0.938 RESID 28 (L): CA 58.758 58.758 58.350 0.408 RESID 28 (L): CB 41.137 41.137 41.532 -0.396 RESID 28 (L): H 8.423 8.423 8.615 -0.192 RESID 29 (T): N 119.586 119.586 116.158 3.428 RESID 29 (T): HA 3.790 3.790 3.947 -0.157 RESID 29 (T): C 176.530 176.530 176.805 -0.275 RESID 29 (T): CA 67.322 67.322 67.070 0.252 RESID 29 (T): CB 68.372 68.372 68.402 -0.030 RESID 29 (T): H 8.552 8.552 7.682 0.870 RESID 30 (V): N 119.948 119.948 120.679 -0.731 RESID 30 (V): HA 3.601 3.601 3.541 0.060 RESID 30 (V): C 178.670 178.670 178.474 0.196 RESID 30 (V): CA 66.081 66.081 66.106 -0.025 RESID 30 (V): CB 32.993 32.993 31.531 1.462 RESID 30 (V): H 7.959 7.959 7.588 0.371 RESID 31 (F): N 113.636 113.636 118.803 -5.167 RESID 31 (F): HA 4.006 4.006 4.427 -0.421 RESID 31 (F): C 180.133 180.133 177.760 2.373 RESID 31 (F): CA 62.266 62.266 60.745 1.521 RESID 31 (F): CB 37.711 37.711 38.125 -0.414 RESID 31 (F): H 8.726 8.726 8.140 0.586 RESID 32 (S): N 119.746 119.746 115.970 3.776 RESID 32 (S): HA 5.107 5.107 4.270 0.837 RESID 32 (S): C 173.450 173.450 176.354 -2.904 RESID 32 (S): CA 61.440 61.440 61.694 -0.254 RESID 32 (S): CB 62.690 62.690 62.546 0.144 RESID 32 (S): H 8.564 8.564 8.454 0.110 RESID 33 (E): N 118.689 118.689 120.990 -2.301 RESID 33 (E): HA 3.854 3.854 3.985 -0.131 RESID 33 (E): C 176.471 176.471 177.289 -0.818 RESID 33 (E): CA 57.997 57.997 58.416 -0.419 RESID 33 (E): CB 29.503 29.503 29.279 0.224 RESID 33 (E): H 6.733 6.733 7.633 -0.900 RESID 34 (Y): N 111.313 111.313 116.904 -5.591 RESID 34 (Y): HA 4.469 4.469 4.563 -0.094 RESID 34 (Y): C 174.351 174.351 175.666 -1.315 RESID 34 (Y): CA 57.940 57.940 56.958 0.982 RESID 34 (Y): CB 39.557 39.557 38.451 1.106 RESID 34 (Y): H 6.662 6.662 7.394 -0.732 RESID 35 (G): N 106.055 106.055 108.668 -2.613 RESID 35 (G): C 170.709 170.709 174.455 -3.746 RESID 35 (G): CA 45.230 45.230 45.533 -0.303 RESID 35 (G): H 7.302 7.302 7.753 -0.451 RESID 36 (V): N 121.596 121.596 120.418 1.178 RESID 36 (V): HA 4.492 4.492 4.314 0.178 RESID 36 (V): CA 59.912 59.912 59.094 0.818 RESID 36 (V): CB 33.632 33.632 32.985 0.647 RESID 36 (V): H 8.595 8.595 7.507 1.088 RESID 37 (P): HA 4.499 4.499 4.674 -0.175 RESID 37 (P): C 176.150 176.150 175.387 0.763 RESID 37 (P): CA 62.320 62.320 62.068 0.252 RESID 37 (P): CB 31.945 31.945 30.987 0.958 RESID 38 (V): N 114.135 114.135 117.537 -3.402 RESID 38 (V): HA 4.436 4.436 4.158 0.278 RESID 38 (V): C 175.124 175.124 175.484 -0.360 RESID 38 (V): CA 60.488 60.488 59.854 0.634 RESID 38 (V): CB 32.560 32.560 32.938 -0.377 RESID 38 (V): H 9.006 9.006 7.443 1.563 RESID 39 (D): N 118.095 118.095 121.872 -3.777 RESID 39 (D): HA 4.626 4.626 4.534 0.092 RESID 39 (D): C 174.577 174.577 174.988 -0.411 RESID 39 (D): CA 54.706 54.706 55.185 -0.479 RESID 39 (D): CB 43.495 43.495 41.406 2.089 RESID 39 (D): H 7.454 7.454 8.132 -0.678 RESID 40 (V): N 121.566 121.566 123.440 -1.874 RESID 40 (V): HA 4.897 4.897 4.380 0.517 RESID 40 (V): C 170.928 170.928 174.357 -3.429 RESID 40 (V): CA 60.729 60.729 60.573 0.156 RESID 40 (V): CB 34.373 34.373 33.364 1.009 RESID 40 (V): H 7.576 7.576 8.280 -0.704 RESID 41 (I): N 125.247 125.247 130.125 -4.878 RESID 41 (I): HA 4.752 4.752 4.417 0.335 RESID 41 (I): C 175.440 175.440 173.923 1.517 RESID 41 (I): CA 61.609 61.609 59.765 1.844 RESID 41 (I): H 8.929 8.929 9.154 -0.225 RESID 42 (L): N 128.791 128.791 129.381 -0.590 RESID 42 (L): HA 4.387 4.387 4.474 -0.087 RESID 42 (L): C 174.979 174.979 176.141 -1.162 RESID 42 (L): CA 53.345 53.345 53.850 -0.505 RESID 42 (L): CB 43.298 43.298 44.427 -1.129 RESID 42 (L): H 8.309 8.309 8.746 -0.437 RESID 43 (S): N 122.753 122.753 121.245 1.508 RESID 43 (S): HA 3.821 3.821 4.215 -0.394 RESID 43 (S): C 173.870 173.870 173.722 0.148 RESID 43 (S): CA 59.707 59.707 58.036 1.671 RESID 43 (S): CB 62.714 62.714 61.769 0.945 RESID 43 (S): H 8.317 8.317 8.430 -0.113 RESID 44 (R): N 128.068 128.068 125.900 2.168 RESID 44 (R): HA 4.763 4.763 4.977 -0.214 RESID 44 (R): C 175.094 175.094 176.151 -1.057 RESID 44 (R): CA 54.100 54.100 54.731 -0.631 RESID 44 (R): CB 34.218 34.218 33.102 1.116 RESID 44 (R): H 8.152 8.152 7.645 0.507 RESID 45 (D): N 123.595 123.595 122.658 0.937 RESID 45 (D): HA 4.172 4.172 4.507 -0.335 RESID 45 (D): C 177.467 177.467 177.254 0.213 RESID 45 (D): CA 54.898 54.898 54.738 0.160 RESID 45 (D): CB 43.568 43.568 42.527 1.041 RESID 45 (D): H 8.628 8.628 8.719 -0.091 RESID 46 (E): N 125.161 125.161 123.773 1.388 RESID 46 (E): HA 3.843 3.843 4.193 -0.350 RESID 46 (E): C 175.690 175.690 176.449 -0.759 RESID 46 (E): CA 58.861 58.861 58.452 0.409 RESID 46 (E): CB 29.636 29.636 29.836 -0.200 RESID 46 (E): H 9.013 9.013 8.772 0.241 RESID 47 (N): N 115.135 115.135 116.461 -1.326 RESID 47 (N): HA 4.842 4.842 4.733 0.109 RESID 47 (N): C 176.655 176.655 176.360 0.295 RESID 47 (N): CA 54.897 54.897 54.349 0.548 RESID 47 (N): CB 40.141 40.141 39.295 0.845 RESID 47 (N): H 8.926 8.926 8.422 0.504 RESID 48 (T): N 107.544 107.544 112.769 -5.225 RESID 48 (T): HA 4.400 4.400 4.495 -0.095 RESID 48 (T): C 176.484 176.484 175.204 1.280 RESID 48 (T): CA 61.513 61.513 62.730 -1.217 RESID 48 (T): CB 71.189 71.189 69.772 1.417 RESID 48 (T): H 8.455 8.455 8.942 -0.487 RESID 49 (G): N 111.753 111.753 109.928 1.825 RESID 49 (G): C 173.167 173.167 173.073 0.094 RESID 49 (G): CA 45.628 45.628 44.789 0.839 RESID 49 (G): H 8.607 8.607 8.175 0.432 RESID 50 (E): N 119.978 119.978 117.290 2.688 RESID 50 (E): HA 4.071 4.071 4.402 -0.331 RESID 50 (E): C 176.629 176.629 176.306 0.323 RESID 50 (E): CA 56.500 56.500 54.834 1.666 RESID 50 (E): CB 30.927 30.927 30.734 0.193 RESID 50 (E): H 7.796 7.796 8.064 -0.268 RESID 51 (S): N 115.672 115.672 117.943 -2.271 RESID 51 (S): HA 4.205 4.205 4.439 -0.234 RESID 51 (S): C 176.532 176.532 175.110 1.422 RESID 51 (S): CA 58.320 58.320 59.241 -0.921 RESID 51 (S): CB 64.596 64.596 63.376 1.220 RESID 51 (S): H 8.889 8.889 8.651 0.238 RESID 52 (Q): N 123.139 123.139 123.902 -0.763 RESID 52 (Q): HA 4.421 4.421 4.332 0.089 RESID 52 (Q): C 177.396 177.396 176.612 0.784 RESID 52 (Q): CA 55.051 55.051 56.332 -1.281 RESID 52 (Q): CB 29.874 29.874 29.417 0.457 RESID 52 (Q): H 9.078 9.078 8.924 0.154 RESID 53 (G): N 105.904 105.904 105.126 0.778 RESID 53 (G): C 172.046 172.046 173.688 -1.642 RESID 53 (G): CA 46.550 46.550 44.721 1.829 RESID 53 (G): H 8.851 8.851 8.197 0.654 RESID 54 (F): N 111.888 111.888 118.623 -6.735 RESID 54 (F): HA 5.253 5.253 5.453 -0.200 RESID 54 (F): C 171.570 171.570 173.440 -1.870 RESID 54 (F): CA 55.592 55.592 53.830 1.762 RESID 54 (F): CB 40.806 40.806 40.727 0.079 RESID 54 (F): H 6.827 6.827 7.262 -0.435 RESID 55 (A): N 121.888 121.888 119.386 2.502 RESID 55 (A): HA 5.032 5.032 4.513 0.519 RESID 55 (A): C 172.957 172.957 174.513 -1.556 RESID 55 (A): CA 49.477 49.477 51.263 -1.786 RESID 55 (A): H 8.927 8.927 7.871 1.056 RESID 56 (Y): N 115.049 115.049 117.258 -2.209 RESID 56 (Y): HA 5.602 5.602 5.568 0.034 RESID 56 (Y): C 175.162 175.162 174.198 0.964 RESID 56 (Y): CA 55.444 55.444 56.713 -1.269 RESID 56 (Y): CB 42.189 42.189 41.686 0.503 RESID 56 (Y): H 9.020 9.020 9.013 0.007 RESID 57 (L): N 122.745 122.745 124.635 -1.890 RESID 57 (L): HA 4.713 4.713 5.047 -0.334 RESID 57 (L): C 172.371 172.371 174.509 -2.138 RESID 57 (L): CA 54.712 54.712 53.449 1.263 RESID 57 (L): CB 46.754 46.754 45.682 1.072 RESID 57 (L): H 8.706 8.706 8.981 -0.275 RESID 58 (K): N 125.469 125.469 126.629 -1.160 RESID 58 (K): HA 4.467 4.467 4.601 -0.134 RESID 58 (K): C 175.152 175.152 174.180 0.972 RESID 58 (K): CA 54.494 54.494 53.870 0.624 RESID 58 (K): CB 36.479 36.479 34.734 1.745 RESID 58 (K): H 7.948 7.948 8.881 -0.933 RESID 59 (Y): N 126.261 126.261 122.902 3.359 RESID 59 (Y): HA 5.003 5.003 4.755 0.248 RESID 59 (Y): C 176.020 176.020 173.587 2.433 RESID 59 (Y): CA 57.992 57.992 55.749 2.243 RESID 59 (Y): CB 41.715 41.715 40.584 1.131 RESID 59 (Y): H 8.957 8.957 7.412 1.545 RESID 60 (E): N 120.342 120.342 122.981 -2.639 RESID 60 (E): HA 3.839 3.839 4.550 -0.711 RESID 60 (E): C 175.346 175.346 175.539 -0.193 RESID 60 (E): CA 59.057 59.057 56.205 2.853 RESID 60 (E): CB 30.653 30.653 30.075 0.578 RESID 60 (E): H 8.845 8.845 8.689 0.156 RESID 61 (D): N 116.193 116.193 124.988 -8.795 RESID 61 (D): HA 4.915 4.915 4.642 0.273 RESID 61 (D): C 176.659 176.659 175.539 1.120 RESID 61 (D): CA 51.856 51.856 54.592 -2.736 RESID 61 (D): CB 43.726 43.726 42.572 1.154 RESID 61 (D): H 7.922 7.922 8.395 -0.473 RESID 62 (Q): N 125.812 125.812 124.612 1.200 RESID 62 (Q): HA 4.221 4.221 4.203 0.018 RESID 62 (Q): C 178.430 178.430 177.692 0.738 RESID 62 (Q): CA 58.449 58.449 58.904 -0.455 RESID 62 (Q): CB 28.076 28.076 29.124 -1.048 RESID 62 (Q): H 8.964 8.964 8.810 0.154 RESID 63 (R): N 120.943 120.943 119.957 0.986 RESID 63 (R): HA 3.979 3.979 4.043 -0.064 RESID 63 (R): C 179.350 179.350 178.879 0.471 RESID 63 (R): CA 59.398 59.398 59.479 -0.081 RESID 63 (R): CB 29.466 29.466 29.889 -0.423 RESID 63 (R): H 8.965 8.965 8.122 0.843 RESID 64 (S): N 115.358 115.358 113.465 1.893 RESID 64 (S): HA 3.898 3.898 4.164 -0.266 RESID 64 (S): C 174.444 174.444 175.869 -1.425 RESID 64 (S): CA 62.459 62.459 61.978 0.481 RESID 64 (S): CB 62.040 62.040 62.634 -0.594 RESID 64 (S): H 8.065 8.065 9.277 -1.212 RESID 65 (T): N 113.614 113.614 115.756 -2.142 RESID 65 (T): HA 3.751 3.751 4.411 -0.660 RESID 65 (T): C 175.357 175.357 176.855 -1.498 RESID 65 (T): CA 66.292 66.292 65.526 0.766 RESID 65 (T): CB 68.457 68.457 68.552 -0.095 RESID 65 (T): H 7.484 7.484 7.645 -0.161 RESID 66 (I): N 120.736 120.736 122.527 -1.791 RESID 66 (I): HA 3.653 3.653 4.060 -0.407 RESID 66 (I): C 177.518 177.518 177.947 -0.429 RESID 66 (I): CA 64.014 64.014 64.725 -0.711 RESID 66 (I): CB 42.194 42.194 37.776 4.418 RESID 66 (I): H 6.976 6.976 7.400 -0.424 RESID 67 (L): N 117.584 117.584 121.345 -3.761 RESID 67 (L): HA 3.921 3.921 3.881 0.040 RESID 67 (L): C 179.650 179.650 178.330 1.320 RESID 67 (L): CA 57.452 57.452 58.184 -0.732 RESID 67 (L): CB 42.172 42.172 41.844 0.328 RESID 67 (L): H 7.006 7.006 8.027 -1.021 RESID 68 (A): N 121.025 121.025 120.952 0.073 RESID 68 (A): HA 3.285 3.285 3.552 -0.267 RESID 68 (A): C 179.216 179.216 179.676 -0.460 RESID 68 (A): CA 55.564 55.564 55.126 0.438 RESID 68 (A): CB 18.852 18.852 17.955 0.897 RESID 68 (A): H 8.121 8.121 8.297 -0.176 RESID 69 (V): N 117.799 117.799 117.859 -0.060 RESID 69 (V): HA 3.243 3.243 3.586 -0.343 RESID 69 (V): C 178.541 178.541 177.674 0.867 RESID 69 (V): CA 67.237 67.237 66.989 0.248 RESID 69 (V): CB 31.679 31.679 31.827 -0.148 RESID 69 (V): H 8.012 8.012 7.606 0.406 RESID 70 (D): N 117.013 117.013 117.655 -0.642 RESID 70 (D): HA 4.339 4.339 4.435 -0.096 RESID 70 (D): C 178.330 178.330 177.105 1.225 RESID 70 (D): CA 57.131 57.131 56.915 0.216 RESID 70 (D): CB 40.465 40.465 41.237 -0.772 RESID 70 (D): H 8.216 8.216 8.144 0.072 RESID 71 (N): N 112.777 112.777 117.139 -4.362 RESID 71 (N): HA 4.587 4.587 4.645 -0.058 RESID 71 (N): C 176.314 176.314 177.122 -0.808 RESID 71 (N): CA 55.474 55.474 55.063 0.410 RESID 71 (N): CB 40.592 40.592 39.446 1.146 RESID 71 (N): H 7.582 7.582 8.101 -0.519 RESID 72 (L): N 116.551 116.551 118.505 -1.954 RESID 72 (L): HA 4.494 4.494 4.198 0.296 RESID 72 (L): C 177.500 177.500 176.648 0.852 RESID 72 (L): CA 54.590 54.590 55.903 -1.313 RESID 72 (L): CB 42.862 42.862 41.984 0.877 RESID 72 (L): H 8.201 8.201 7.898 0.303 RESID 73 (N): N 118.974 118.974 118.127 0.847 RESID 73 (N): HA 4.392 4.392 4.843 -0.451 RESID 73 (N): C 177.151 177.151 176.542 0.609 RESID 73 (N): CA 56.276 56.276 55.004 1.272 RESID 73 (N): CB 38.853 38.853 37.794 1.059 RESID 73 (N): H 7.406 7.406 7.714 -0.308 RESID 74 (G): N 116.478 116.478 113.961 2.517 RESID 74 (G): C 172.756 172.756 174.528 -1.772 RESID 74 (G): CA 45.662 45.662 44.877 0.785 RESID 74 (G): H 9.106 9.106 8.481 0.625 RESID 75 (F): N 123.853 123.853 123.423 0.430 RESID 75 (F): HA 4.328 4.328 4.431 -0.103 RESID 75 (F): C 175.065 175.065 174.749 0.316 RESID 75 (F): CA 58.371 58.371 58.051 0.320 RESID 75 (F): CB 40.947 40.947 40.517 0.430 RESID 75 (F): H 8.074 8.074 8.000 0.074 RESID 76 (K): N 126.700 126.700 128.776 -2.076 RESID 76 (K): HA 4.536 4.536 4.747 -0.211 RESID 76 (K): C 175.395 175.395 175.619 -0.224 RESID 76 (K): CA 56.227 56.227 56.062 0.165 RESID 76 (K): CB 32.969 32.969 32.205 0.764 RESID 76 (K): H 7.766 7.766 7.888 -0.122 RESID 77 (I): N 120.686 120.686 127.977 -7.291 RESID 77 (I): HA 4.231 4.231 4.218 0.013 RESID 77 (I): C 177.605 177.605 176.234 1.371 RESID 77 (I): CA 59.981 59.981 60.066 -0.085 RESID 77 (I): CB 40.409 40.409 38.723 1.686 RESID 77 (I): H 8.005 8.005 9.051 -1.046 RESID 78 (G): N 118.352 118.352 116.859 1.493 RESID 78 (G): C 175.639 175.639 175.027 0.612 RESID 78 (G): CA 47.227 47.227 45.113 2.114 RESID 78 (G): H 9.800 9.800 8.930 0.870 RESID 79 (G): N 104.167 104.167 105.203 -1.036 RESID 79 (G): C 173.371 173.371 173.877 -0.506 RESID 79 (G): CA 45.037 45.037 44.922 0.115 RESID 79 (G): H 8.795 8.795 8.371 0.424 RESID 80 (R): N 119.090 119.090 119.407 -0.317 RESID 80 (R): HA 4.590 4.590 4.574 0.016 RESID 80 (R): C 174.563 174.563 174.289 0.274 RESID 80 (R): CA 54.615 54.615 54.399 0.216 RESID 80 (R): CB 33.487 33.487 33.742 -0.255 RESID 80 (R): H 7.281 7.281 7.201 0.080 RESID 81 (A): N 126.039 126.039 125.938 0.101 RESID 81 (A): HA 4.216 4.216 4.882 -0.666 RESID 81 (A): C 177.149 177.149 177.330 -0.181 RESID 81 (A): CA 51.081 51.081 50.978 0.103 RESID 81 (A): CB 19.226 19.226 19.648 -0.422 RESID 81 (A): H 8.651 8.651 8.544 0.107 RESID 82 (L): N 125.451 125.451 125.107 0.344 RESID 82 (L): HA 4.390 4.390 4.264 0.126 RESID 82 (L): C 177.498 177.498 176.728 0.770 RESID 82 (L): CA 56.065 56.065 55.023 1.042 RESID 82 (L): CB 43.267 43.267 41.773 1.494 RESID 82 (L): H 8.805 8.805 8.943 -0.138 RESID 83 (K): N 123.253 123.253 126.673 -3.420 RESID 83 (K): C 174.892 174.892 175.087 -0.195 RESID 83 (K): CA 54.892 54.892 54.583 0.309 RESID 83 (K): H 7.768 7.768 8.417 -0.649 RESID 84 (I): N 125.577 125.577 124.346 1.231 RESID 84 (I): HA 5.581 5.581 5.273 0.308 RESID 84 (I): C 174.901 174.901 175.990 -1.089 RESID 84 (I): CA 58.803 58.803 58.291 0.512 RESID 84 (I): CB 40.306 40.306 38.911 1.395 RESID 84 (I): H 8.616 8.616 7.918 0.698 RESID 85 (D): N 125.373 125.373 125.593 -0.220 RESID 85 (D): HA 4.909 4.909 5.000 -0.091 RESID 85 (D): C 174.826 174.826 174.686 0.140 RESID 85 (D): CA 52.372 52.372 52.493 -0.121 RESID 85 (D): CB 45.290 45.290 44.531 0.759 RESID 85 (D): H 8.907 8.907 8.568 0.339 RESID 86 (H): N 121.396 121.396 123.907 -2.511 RESID 86 (H): CA 57.540 57.540 57.533 0.007 RESID 86 (H): CB 30.985 30.985 30.297 0.689 RESID 86 (H): H 8.970 8.970 8.875 0.095 RESID 87 (T): N 116.761 116.761 120.050 -3.289 RESID 87 (T): HA 4.652 4.652 4.772 -0.120 RESID 87 (T): C 171.272 171.272 172.513 -1.241 RESID 87 (T): CA 60.710 60.710 60.275 0.435 RESID 87 (T): CB 69.764 69.764 70.762 -0.998 RESID 87 (T): H 8.557 8.557 8.840 -0.283 RESID 88 (F): N 120.343 120.343 121.383 -1.040 RESID 88 (F): HA 5.273 5.273 5.356 -0.083 RESID 88 (F): C 174.288 174.288 173.890 0.398 RESID 88 (F): CA 55.959 55.959 55.164 0.795 RESID 88 (F): CB 41.079 41.079 40.491 0.588 RESID 88 (F): H 8.114 8.114 8.383 -0.269 RESID 89 (Y): N 123.043 123.043 124.379 -1.336 RESID 89 (Y): HA 4.026 4.026 4.293 -0.267 RESID 89 (Y): C 173.155 173.155 173.155 0.000 RESID 89 (Y): CA 57.493 57.493 56.975 0.518 RESID 89 (Y): CB 39.829 39.829 41.818 -1.989 RESID 89 (Y): H 8.176 8.176 8.174 0.002 RESID 90 (R): N 129.004 129.004 125.869 3.135 RESID 90 (R): HA 4.398 4.398 4.836 -0.438 RESID 90 (R): CA 51.548 51.548 52.183 -0.635 RESID 90 (R): CB 30.882 30.882 30.615 0.267 RESID 90 (R): H 7.078 7.078 7.872 -0.794 RESID 91 (P): HA 4.155 4.155 4.338 -0.183 RESID 91 (P): C 176.340 176.340 176.441 -0.101 RESID 91 (P): CA 62.454 62.454 63.040 -0.586 RESID 91 (P): CB 33.072 33.072 31.526 1.546 RESID 92 (K): N 119.682 119.682 124.369 -4.687 RESID 92 (K): CA 54.711 54.711 55.287 -0.576 RESID 92 (K): H 8.644 8.644 8.183 0.461 RESID 93 (R): C 178.899 178.899 177.827 1.072 RESID 93 (R): CA 59.125 59.125 58.718 0.407 RESID 94 (S): N 112.166 112.166 115.089 -2.923 RESID 94 (S): HA 4.176 4.176 4.311 -0.135 RESID 94 (S): C 175.776 175.776 174.889 0.887 RESID 94 (S): CA 60.031 60.031 61.026 -0.995 RESID 94 (S): CB 62.152 62.152 63.125 -0.973 RESID 94 (S): H 8.299 8.299 8.228 0.071 RESID 95 (L): N 122.179 122.179 117.711 4.468 RESID 95 (L): HA 4.651 4.651 4.843 -0.192 RESID 95 (L): C 175.381 175.381 177.424 -2.043 RESID 95 (L): CA 53.934 53.934 53.782 0.152 RESID 95 (L): CB 41.861 41.861 42.682 -0.821 RESID 95 (L): H 7.159 7.159 7.944 -0.785 RESID 96 (Q): N 118.834 118.834 120.726 -1.892 RESID 96 (Q): HA 4.030 4.030 4.112 -0.081 RESID 96 (Q): C 177.751 177.751 177.462 0.289 RESID 96 (Q): CA 60.705 60.705 59.088 1.617 RESID 96 (Q): CB 28.822 28.822 28.437 0.385 RESID 96 (Q): H 7.329 7.329 7.879 -0.550 RESID 97 (K): N 116.469 116.469 120.794 -4.325 RESID 97 (K): HA 4.060 4.060 4.012 0.048 RESID 97 (K): C 179.164 179.164 179.038 0.126 RESID 97 (K): CA 59.430 59.430 59.533 -0.103 RESID 97 (K): CB 31.511 31.511 31.950 -0.439 RESID 97 (K): H 8.614 8.614 8.340 0.274 RESID 98 (Y): N 124.165 124.165 120.618 3.547 RESID 98 (Y): HA 4.079 4.079 4.110 -0.031 RESID 98 (Y): C 177.316 177.316 178.085 -0.769 RESID 98 (Y): CA 62.205 62.205 62.311 -0.106 RESID 98 (Y): CB 37.162 37.162 38.541 -1.379 RESID 98 (Y): H 7.585 7.585 7.871 -0.286 RESID 99 (Y): N 117.955 117.955 117.804 0.151 RESID 99 (Y): HA 5.078 5.078 4.211 0.867 RESID 99 (Y): C 180.957 180.957 178.503 2.454 RESID 99 (Y): CA 57.741 57.741 61.931 -4.190 RESID 99 (Y): CB 37.083 37.083 38.117 -1.034 RESID 99 (Y): H 8.660 8.660 8.057 0.603 RESID 100 (E): N 118.796 118.796 119.606 -0.810 RESID 100 (E): HA 4.024 4.024 4.005 0.019 RESID 100 (E): C 178.571 178.571 178.239 0.332 RESID 100 (E): CA 59.400 59.400 58.921 0.479 RESID 100 (E): CB 29.660 29.660 29.872 -0.212 RESID 100 (E): H 8.263 8.263 8.193 0.070 RESID 101 (A): N 123.346 123.346 122.243 1.103 RESID 101 (A): HA 4.244 4.244 4.047 0.197 RESID 101 (A): C 181.331 181.331 179.855 1.476 RESID 101 (A): CA 54.851 54.851 55.276 -0.425 RESID 101 (A): CB 18.559 18.559 18.212 0.347 RESID 101 (A): H 7.966 7.966 8.414 -0.448 RESID 102 (V): N 120.241 120.241 115.233 5.008 RESID 102 (V): HA 3.713 3.713 3.579 0.134 RESID 102 (V): C 176.967 176.967 177.582 -0.615 RESID 102 (V): CA 67.433 67.433 65.780 1.653 RESID 102 (V): CB 31.721 31.721 31.332 0.389 RESID 102 (V): H 8.331 8.331 8.338 -0.007 RESID 103 (K): N 120.001 120.001 121.324 -1.323 RESID 103 (K): HA 3.859 3.859 3.916 -0.057 RESID 103 (K): C 178.500 178.500 178.645 -0.145 RESID 103 (K): CA 59.652 59.652 60.184 -0.532 RESID 103 (K): CB 32.040 32.040 32.313 -0.273 RESID 103 (K): H 8.201 8.201 7.677 0.524 RESID 104 (E): N 116.335 116.335 118.161 -1.826 RESID 104 (E): HA 3.928 3.928 4.034 -0.106 RESID 104 (E): C 178.645 178.645 179.396 -0.751 RESID 104 (E): CA 59.110 59.110 59.285 -0.175 RESID 104 (E): CB 29.607 29.607 29.036 0.571 RESID 104 (E): H 7.909 7.909 8.489 -0.580 RESID 105 (E): N 119.210 119.210 119.171 0.039 RESID 105 (E): HA 3.844 3.844 4.147 -0.303 RESID 105 (E): C 178.613 178.613 178.705 -0.092 RESID 105 (E): CA 58.162 58.162 58.612 -0.450 RESID 105 (E): CB 29.754 29.754 29.449 0.305 RESID 105 (E): H 7.257 7.257 7.614 -0.357 RESID 106 (L): N 117.408 117.408 118.514 -1.106 RESID 106 (L): HA 3.976 3.976 4.254 -0.278 RESID 106 (L): C 178.646 178.646 179.143 -0.497 RESID 106 (L): CA 56.699 56.699 57.405 -0.706 RESID 106 (L): CB 40.455 40.455 42.343 -1.888 RESID 106 (L): H 8.169 8.169 8.025 0.144 RESID 107 (D): N 119.073 119.073 119.625 -0.552 RESID 107 (D): HA 4.521 4.521 4.380 0.141 RESID 107 (D): C 177.069 177.069 177.442 -0.373 RESID 107 (D): CA 55.099 55.099 57.109 -2.010 RESID 107 (D): CB 40.670 40.670 41.040 -0.370 RESID 107 (D): H 8.003 8.003 8.735 -0.732 RESID 108 (R): N 120.705 120.705 117.657 3.048 RESID 108 (R): HA 4.067 4.067 3.998 0.068 RESID 108 (R): C 176.990 176.990 177.769 -0.779 RESID 108 (R): CA 57.517 57.517 59.060 -1.543 RESID 108 (R): CB 30.407 30.407 29.767 0.640 RESID 108 (R): H 7.603 7.603 7.813 -0.210 RESID 109 (D): N 120.246 120.246 119.717 0.529 RESID 109 (D): HA 4.521 4.521 4.482 0.039 RESID 109 (D): C 176.630 176.630 178.398 -1.768 RESID 109 (D): CA 55.028 55.028 56.722 -1.694 RESID 109 (D): CB 40.936 40.936 40.979 -0.043 RESID 109 (D): H 8.226 8.226 7.601 0.625 RESID 110 (I): N 120.386 120.386 120.167 0.219 RESID 110 (I): HA 3.987 3.987 3.752 0.235 RESID 110 (I): C 176.996 176.996 177.801 -0.805 RESID 110 (I): CA 62.241 62.241 64.474 -2.232 RESID 110 (I): CB 38.359 38.359 38.233 0.126 RESID 110 (I): H 7.863 7.863 7.304 0.559 RESID 111 (V): N 122.548 122.548 116.754 5.794 RESID 111 (V): HA 3.946 3.946 3.926 0.020 RESID 111 (V): C 176.938 176.938 175.584 1.354 RESID 111 (V): CA 63.499 63.499 63.325 0.174 RESID 111 (V): CB 32.223 32.223 32.111 0.112 RESID 111 (V): H 8.016 8.016 7.966 0.050 RESID 112 (S): N 117.984 117.984 113.784 4.200 RESID 112 (S): HA 4.317 4.317 4.128 0.189 RESID 112 (S): C 175.154 175.154 173.808 1.346 RESID 112 (S): CA 59.025 59.025 59.258 -0.233 RESID 112 (S): CB 63.419 63.419 61.955 1.464 RESID 112 (S): H 8.187 8.187 7.446 0.741 RESID 113 (K): N 122.727 122.727 127.070 -4.343 RESID 113 (K): HA 4.209 4.209 4.749 -0.540 RESID 113 (K): C 176.713 176.713 175.849 0.864 RESID 113 (K): CA 56.844 56.844 55.227 1.617 RESID 113 (K): CB 32.794 32.794 32.128 0.666 RESID 113 (K): H 8.152 8.152 8.140 0.012 RESID 114 (N): N 118.886 118.886 121.690 -2.804 RESID 114 (N): C 175.227 175.227 175.268 -0.041 RESID 114 (N): CA 53.549 53.549 53.935 -0.386 RESID 114 (N): H 8.261 8.261 8.421 -0.160 RESID 115 (N): N 119.345 119.345 115.259 4.086 RESID 115 (N): C 174.896 174.896 174.565 0.331 RESID 115 (N): CA 53.476 53.476 53.720 -0.244 RESID 115 (N): H 8.257 8.257 8.431 -0.174 RESID 116 (A): N 123.669 123.669 122.003 1.666 RESID 116 (A): HA 4.254 4.254 4.436 -0.182 RESID 116 (A): C 177.567 177.567 177.388 0.179 RESID 116 (A): CA 52.678 52.678 53.398 -0.720 RESID 116 (A): CB 19.243 19.243 19.377 -0.133 RESID 116 (A): H 8.094 8.094 7.998 0.096 RESID 117 (E): N 120.083 120.083 119.295 0.788 RESID 117 (E): C 175.564 175.564 175.430 0.134 RESID 117 (E): CA 56.602 56.602 57.148 -0.546 RESID 117 (E): H 8.221 8.221 8.644 -0.423 N HA C CA CB H RESID 3 (M): -4.885 0.031 -1.539 -3.398 0.158 0.272 RESID 4 (G): 4.631 ----- -0.965 -0.898 ----- -0.295 RESID 5 (N): 0.783 -0.262 -1.467 -0.930 -0.433 0.549 RESID 6 (E): 0.613 0.012 -1.618 -1.501 -0.751 0.372 RESID 7 (Y): 1.287 -0.546 -0.393 1.037 1.550 -0.239 RESID 8 (K): 0.149 -0.169 -1.167 -1.594 0.412 0.020 RESID 9 (D): 4.181 -0.041 0.028 -0.151 1.332 -0.596 RESID 10 (N): 1.006 0.077 -0.199 -1.174 -1.282 0.656 RESID 11 (A): -1.377 0.273 ----- 0.569 1.207 0.974 RESID 12 (Y): ----- -0.584 2.167 0.945 -0.624 ----- RESID 13 (I): -3.438 -0.211 0.460 1.343 -1.774 0.408 RESID 14 (Y): -2.599 -0.580 -0.772 -0.770 -0.396 -0.021 RESID 15 (I): 1.007 -0.543 -2.265 0.443 -0.260 0.193 RESID 16 (G): -0.026 ----- -0.235 -0.307 ----- 1.336 RESID 17 (N): -4.215 -0.256 0.108 -0.304 0.967 0.011 RESID 18 (L): -11.007 -0.517 1.499 -0.005 -1.189 -0.792 RESID 19 (N): 5.052 -0.306 0.787 1.028 -0.693 0.144 RESID 20 (R): 4.500 -0.268 -1.311 0.166 -0.563 0.274 RESID 21 (E): 1.670 -0.130 0.958 1.317 1.098 0.705 RESID 22 (L): -6.061 -0.109 2.727 1.324 -0.900 -0.285 RESID 23 (T): -2.395 -0.449 -0.105 0.417 0.428 0.365 RESID 24 (E): -1.526 -0.578 0.029 4.494 -1.215 0.585 RESID 25 (G): -4.801 ----- -0.560 0.566 ----- -0.143 RESID 26 (D): 0.051 0.022 -0.361 0.561 0.572 0.358 RESID 27 (I): -1.849 -0.212 -0.032 0.680 -0.486 0.363 RESID 28 (L): -1.272 -0.343 0.938 0.408 -0.396 -0.192 RESID 29 (T): 3.428 -0.157 -0.275 0.252 -0.030 0.870 RESID 30 (V): -0.731 0.060 0.196 -0.025 1.462 0.371 RESID 31 (F): -5.167 -0.421 2.373 1.521 -0.414 0.586 RESID 32 (S): 3.776 0.837 -2.904 -0.254 0.144 0.110 RESID 33 (E): -2.301 -0.131 -0.818 -0.419 0.224 -0.900 RESID 34 (Y): -5.591 -0.094 -1.315 0.982 1.106 -0.732 RESID 35 (G): -2.613 ----- -3.746 -0.303 ----- -0.451 RESID 36 (V): 1.178 0.178 ----- 0.818 0.647 1.088 RESID 37 (P): ----- -0.175 0.763 0.252 0.958 ----- RESID 38 (V): -3.402 0.278 -0.360 0.634 -0.377 1.563 RESID 39 (D): -3.777 0.092 -0.411 -0.479 2.089 -0.678 RESID 40 (V): -1.874 0.517 -3.429 0.156 1.009 -0.704 RESID 41 (I): -4.878 0.335 1.517 1.844 ----- -0.225 RESID 42 (L): -0.590 -0.087 -1.162 -0.505 -1.129 -0.437 RESID 43 (S): 1.508 -0.394 0.148 1.671 0.945 -0.113 RESID 44 (R): 2.168 -0.214 -1.057 -0.631 1.116 0.507 RESID 45 (D): 0.937 -0.335 0.213 0.160 1.041 -0.091 RESID 46 (E): 1.388 -0.350 -0.759 0.409 -0.200 0.241 RESID 47 (N): -1.326 0.109 0.295 0.548 0.845 0.504 RESID 48 (T): -5.225 -0.095 1.280 -1.217 1.417 -0.487 RESID 49 (G): 1.825 ----- 0.094 0.839 ----- 0.432 RESID 50 (E): 2.688 -0.331 0.323 1.666 0.193 -0.268 RESID 51 (S): -2.271 -0.234 1.422 -0.921 1.220 0.238 RESID 52 (Q): -0.763 0.089 0.784 -1.281 0.457 0.154 RESID 53 (G): 0.778 ----- -1.642 1.829 ----- 0.654 RESID 54 (F): -6.735 -0.200 -1.870 1.762 0.079 -0.435 RESID 55 (A): 2.502 0.519 -1.556 -1.786 ----- 1.056 RESID 56 (Y): -2.209 0.034 0.964 -1.269 0.503 0.007 RESID 57 (L): -1.890 -0.334 -2.138 1.263 1.072 -0.275 RESID 58 (K): -1.160 -0.134 0.972 0.624 1.745 -0.933 RESID 59 (Y): 3.359 0.248 2.433 2.243 1.131 1.545 RESID 60 (E): -2.639 -0.711 -0.193 2.853 0.578 0.156 RESID 61 (D): -8.795 0.273 1.120 -2.736 1.154 -0.473 RESID 62 (Q): 1.200 0.018 0.738 -0.455 -1.048 0.154 RESID 63 (R): 0.986 -0.064 0.471 -0.081 -0.423 0.843 RESID 64 (S): 1.893 -0.266 -1.425 0.481 -0.594 -1.212 RESID 65 (T): -2.142 -0.660 -1.498 0.766 -0.095 -0.161 RESID 66 (I): -1.791 -0.407 -0.429 -0.711 4.418 -0.424 RESID 67 (L): -3.761 0.040 1.320 -0.732 0.328 -1.021 RESID 68 (A): 0.073 -0.267 -0.460 0.438 0.897 -0.176 RESID 69 (V): -0.060 -0.343 0.867 0.248 -0.148 0.406 RESID 70 (D): -0.642 -0.096 1.225 0.216 -0.772 0.072 RESID 71 (N): -4.362 -0.058 -0.808 0.410 1.146 -0.519 RESID 72 (L): -1.954 0.296 0.852 -1.313 0.877 0.303 RESID 73 (N): 0.847 -0.451 0.609 1.272 1.059 -0.308 RESID 74 (G): 2.517 ----- -1.772 0.785 ----- 0.625 RESID 75 (F): 0.430 -0.103 0.316 0.320 0.430 0.074 RESID 76 (K): -2.076 -0.211 -0.224 0.165 0.764 -0.122 RESID 77 (I): -7.291 0.013 1.371 -0.085 1.686 -1.046 RESID 78 (G): 1.493 ----- 0.612 2.114 ----- 0.870 RESID 79 (G): -1.036 ----- -0.506 0.115 ----- 0.424 RESID 80 (R): -0.317 0.016 0.274 0.216 -0.255 0.080 RESID 81 (A): 0.101 -0.666 -0.181 0.103 -0.422 0.107 RESID 82 (L): 0.344 0.126 0.770 1.042 1.494 -0.138 RESID 83 (K): -3.420 ----- -0.195 0.309 ----- -0.649 RESID 84 (I): 1.231 0.308 -1.089 0.512 1.395 0.698 RESID 85 (D): -0.220 -0.091 0.140 -0.121 0.759 0.339 RESID 86 (H): -2.511 ----- ----- 0.007 0.689 0.095 RESID 87 (T): -3.289 -0.120 -1.241 0.435 -0.998 -0.283 RESID 88 (F): -1.040 -0.083 0.398 0.795 0.588 -0.269 RESID 89 (Y): -1.336 -0.267 0.000 0.518 -1.989 0.002 RESID 90 (R): 3.135 -0.438 ----- -0.635 0.267 -0.794 RESID 91 (P): ----- -0.183 -0.101 -0.586 1.546 ----- RESID 92 (K): -4.687 ----- ----- -0.576 ----- 0.461 RESID 93 (R): ----- ----- 1.072 0.407 ----- ----- RESID 94 (S): -2.923 -0.135 0.887 -0.995 -0.973 0.071 RESID 95 (L): 4.468 -0.192 -2.043 0.152 -0.821 -0.785 RESID 96 (Q): -1.892 -0.081 0.289 1.617 0.385 -0.550 RESID 97 (K): -4.325 0.048 0.126 -0.103 -0.439 0.274 RESID 98 (Y): 3.547 -0.031 -0.769 -0.106 -1.379 -0.286 RESID 99 (Y): 0.151 0.867 2.454 -4.190 -1.034 0.603 RESID 100 (E): -0.810 0.019 0.332 0.479 -0.212 0.070 RESID 101 (A): 1.103 0.197 1.476 -0.425 0.347 -0.448 RESID 102 (V): 5.008 0.134 -0.615 1.653 0.389 -0.007 RESID 103 (K): -1.323 -0.057 -0.145 -0.532 -0.273 0.524 RESID 104 (E): -1.826 -0.106 -0.751 -0.175 0.571 -0.580 RESID 105 (E): 0.039 -0.303 -0.092 -0.450 0.305 -0.357 RESID 106 (L): -1.106 -0.278 -0.497 -0.706 -1.888 0.144 RESID 107 (D): -0.552 0.141 -0.373 -2.010 -0.370 -0.732 RESID 108 (R): 3.048 0.068 -0.779 -1.543 0.640 -0.210 RESID 109 (D): 0.529 0.039 -1.768 -1.694 -0.043 0.625 RESID 110 (I): 0.219 0.235 -0.805 -2.232 0.126 0.559 RESID 111 (V): 5.794 0.020 1.354 0.174 0.112 0.050 RESID 112 (S): 4.200 0.189 1.346 -0.233 1.464 0.741 RESID 113 (K): -4.343 -0.540 0.864 1.617 0.666 0.012 RESID 114 (N): -2.804 ----- -0.041 -0.386 ----- -0.160 RESID 115 (N): 4.086 ----- 0.331 -0.244 ----- -0.174 RESID 116 (A): 1.666 -0.182 0.179 -0.720 -0.133 0.096 RESID 117 (E): 0.788 ----- 0.134 -0.546 ----- -0.423 DATA CS_STAT_INFO N RMS: 3.150 ppm Count: 111 Average Difference: 0.665 +/- 3.093 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 118 Average Difference: 0.069 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.186 ppm Count: 111 Average Difference: 0.091 +/- 1.188 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 116 Average Difference: -0.088 +/- 1.188 ppm DATA CS_STAT_INFO CB RMS: 1.015 ppm Count: 99 Average Difference: -0.256 +/- 0.987 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 111 Average Difference: -0.049 +/- 0.551 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.286 4.286 4.135 0.151 RESID 2 (A): C 177.853 177.853 177.205 0.648 RESID 2 (A): CA 52.661 52.661 52.329 0.332 RESID 2 (A): CB 19.308 19.308 18.555 0.753 RESID 3 (M): N 119.404 119.404 120.278 -0.874 RESID 3 (M): HA 4.435 4.435 4.426 0.009 RESID 3 (M): C 176.731 176.731 177.209 -0.478 RESID 3 (M): CA 55.503 55.503 56.275 -0.772 RESID 3 (M): CB 32.795 32.795 33.607 -0.812 RESID 3 (M): H 8.530 8.530 8.386 0.144 RESID 4 (G): N 109.968 109.968 105.789 4.179 RESID 4 (G): C 174.057 174.057 172.768 1.289 RESID 4 (G): CA 45.363 45.363 44.211 1.152 RESID 4 (G): H 8.414 8.414 7.363 1.051 RESID 5 (N): N 118.659 118.659 117.274 1.385 RESID 5 (N): HA 4.606 4.606 4.404 0.202 RESID 5 (N): C 175.443 175.443 175.205 0.238 RESID 5 (N): CA 53.530 53.530 54.175 -0.645 RESID 5 (N): CB 38.876 38.876 38.948 -0.072 RESID 5 (N): H 8.326 8.326 8.388 -0.062 RESID 6 (E): N 120.909 120.909 116.531 4.378 RESID 6 (E): HA 4.097 4.097 4.495 -0.398 RESID 6 (E): C 176.261 176.261 177.062 -0.801 RESID 6 (E): CA 57.171 57.171 55.943 1.228 RESID 6 (E): CB 29.715 29.715 30.596 -0.881 RESID 6 (E): H 8.633 8.633 8.206 0.427 RESID 7 (Y): N 120.283 120.283 117.409 2.874 RESID 7 (Y): HA 4.440 4.440 4.002 0.438 RESID 7 (Y): C 175.789 175.789 176.010 -0.221 RESID 7 (Y): CA 58.061 58.061 59.736 -1.675 RESID 7 (Y): CB 38.193 38.193 36.632 1.561 RESID 7 (Y): H 8.069 8.069 7.744 0.325 RESID 8 (K): N 121.780 121.780 119.006 2.774 RESID 8 (K): HA 4.107 4.107 3.919 0.188 RESID 8 (K): C 175.970 175.970 175.316 0.654 RESID 8 (K): CA 56.550 56.550 57.532 -0.982 RESID 8 (K): CB 33.141 33.141 31.432 1.709 RESID 8 (K): H 7.868 7.868 8.618 -0.750 RESID 9 (D): N 119.825 119.825 114.273 5.552 RESID 9 (D): HA 4.577 4.577 4.607 -0.030 RESID 9 (D): C 175.979 175.979 176.145 -0.166 RESID 9 (D): CA 54.608 54.608 54.513 0.095 RESID 9 (D): CB 41.455 41.455 41.107 0.348 RESID 9 (D): H 8.164 8.164 8.589 -0.425 RESID 10 (N): N 119.410 119.410 115.132 4.278 RESID 10 (N): HA 4.935 4.935 4.809 0.126 RESID 10 (N): C 174.654 174.654 174.124 0.530 RESID 10 (N): CA 52.792 52.792 52.549 0.243 RESID 10 (N): CB 38.554 38.554 39.221 -0.667 RESID 10 (N): H 8.284 8.284 8.162 0.122 RESID 11 (A): N 122.716 122.716 122.516 0.200 RESID 11 (A): HA 4.521 4.521 4.724 -0.203 RESID 11 (A): CA 53.148 53.148 52.285 0.863 RESID 11 (A): CB 19.223 19.223 19.578 -0.354 RESID 11 (A): H 8.260 8.260 7.636 0.624 RESID 12 (Y): HA 4.943 4.943 4.652 0.291 RESID 12 (Y): C 177.075 177.075 172.586 4.489 RESID 12 (Y): CA 57.314 57.314 55.695 1.619 RESID 12 (Y): CB 42.614 42.614 39.936 2.678 RESID 13 (I): N 114.211 114.211 114.815 -0.604 RESID 13 (I): HA 4.981 4.981 4.765 0.216 RESID 13 (I): C 174.500 174.500 173.963 0.537 RESID 13 (I): CA 60.380 60.380 58.719 1.661 RESID 13 (I): CB 39.792 39.792 41.144 -1.352 RESID 13 (I): H 9.358 9.358 8.496 0.862 RESID 14 (Y): N 124.891 124.891 126.221 -1.330 RESID 14 (Y): HA 4.579 4.579 4.999 -0.420 RESID 14 (Y): C 173.192 173.192 174.057 -0.865 RESID 14 (Y): CA 56.202 56.202 56.955 -0.753 RESID 14 (Y): CB 40.163 40.163 40.688 -0.525 RESID 14 (Y): H 9.163 9.163 8.897 0.266 RESID 15 (I): N 127.801 127.801 127.427 0.374 RESID 15 (I): HA 4.210 4.210 4.895 -0.685 RESID 15 (I): C 173.823 173.823 175.783 -1.960 RESID 15 (I): CA 59.616 59.616 58.964 0.652 RESID 15 (I): CB 39.735 39.735 40.313 -0.578 RESID 15 (I): H 8.569 8.569 8.521 0.048 RESID 16 (G): N 112.441 112.441 113.581 -1.140 RESID 16 (G): C 173.159 173.159 173.889 -0.730 RESID 16 (G): CA 43.244 43.244 42.963 0.281 RESID 16 (G): H 9.354 9.354 7.996 1.358 RESID 17 (N): N 114.797 114.797 119.600 -4.803 RESID 17 (N): HA 4.347 4.347 4.607 -0.260 RESID 17 (N): C 174.834 174.834 175.340 -0.506 RESID 17 (N): CA 53.214 53.214 54.212 -0.998 RESID 17 (N): CB 37.826 37.826 38.091 -0.265 RESID 17 (N): H 8.552 8.552 8.617 -0.065 RESID 18 (L): N 114.526 114.526 125.930 -11.404 RESID 18 (L): HA 3.994 3.994 4.525 -0.531 RESID 18 (L): C 177.948 177.948 176.300 1.648 RESID 18 (L): CA 53.772 53.772 53.691 0.081 RESID 18 (L): CB 42.385 42.385 44.012 -1.627 RESID 18 (L): H 7.743 7.743 8.344 -0.601 RESID 19 (N): N 122.718 122.718 117.658 5.060 RESID 19 (N): HA 4.302 4.302 4.717 -0.415 RESID 19 (N): C 178.040 178.040 177.329 0.711 RESID 19 (N): CA 54.421 54.421 53.093 1.328 RESID 19 (N): CB 38.580 38.580 39.064 -0.484 RESID 19 (N): H 8.758 8.758 8.646 0.112 RESID 20 (R): N 128.821 128.821 122.120 6.701 RESID 20 (R): HA 3.790 3.790 4.056 -0.266 RESID 20 (R): C 175.566 175.566 176.370 -0.804 RESID 20 (R): CA 58.775 58.775 58.294 0.481 RESID 20 (R): CB 29.642 29.642 29.999 -0.357 RESID 20 (R): H 8.997 8.997 8.663 0.334 RESID 21 (E): N 117.438 117.438 116.751 0.687 RESID 21 (E): HA 4.214 4.214 4.380 -0.166 RESID 21 (E): C 177.076 177.076 176.079 0.997 RESID 21 (E): CA 56.677 56.677 55.588 1.089 RESID 21 (E): CB 30.451 30.451 29.539 0.912 RESID 21 (E): H 9.043 9.043 8.071 0.972 RESID 22 (L): N 116.311 116.311 121.456 -5.145 RESID 22 (L): HA 4.491 4.491 4.465 0.026 RESID 22 (L): C 178.389 178.389 176.163 2.226 RESID 22 (L): CA 55.496 55.496 54.078 1.418 RESID 22 (L): CB 42.148 42.148 42.657 -0.509 RESID 22 (L): H 7.183 7.183 7.421 -0.238 RESID 23 (T): N 113.850 113.850 114.056 -0.206 RESID 23 (T): HA 4.289 4.289 4.844 -0.555 RESID 23 (T): C 175.229 175.229 175.826 -0.597 RESID 23 (T): CA 59.895 59.895 59.094 0.801 RESID 23 (T): CB 71.989 71.989 71.810 0.179 RESID 23 (T): H 8.743 8.743 9.038 -0.295 RESID 24 (E): N 119.724 119.724 121.168 -1.444 RESID 24 (E): HA 3.591 3.591 4.064 -0.472 RESID 24 (E): C 178.597 178.597 178.788 -0.191 RESID 24 (E): CA 63.490 63.490 59.445 4.045 RESID 24 (E): CB 27.433 27.433 29.306 -1.873 RESID 24 (E): H 9.641 9.641 9.015 0.626 RESID 25 (G): N 104.430 104.430 107.811 -3.381 RESID 25 (G): C 175.425 175.425 175.662 -0.237 RESID 25 (G): CA 47.334 47.334 46.812 0.522 RESID 25 (G): H 8.423 8.423 7.770 0.653 RESID 26 (D): N 123.128 123.128 123.887 -0.759 RESID 26 (D): HA 4.530 4.530 4.400 0.130 RESID 26 (D): C 177.878 177.878 178.531 -0.653 RESID 26 (D): CA 57.429 57.429 57.619 -0.190 RESID 26 (D): CB 41.612 41.612 40.782 0.830 RESID 26 (D): H 7.859 7.859 7.579 0.280 RESID 27 (I): N 118.864 118.864 120.258 -1.394 RESID 27 (I): HA 3.534 3.534 3.658 -0.124 RESID 27 (I): C 178.225 178.225 178.203 0.022 RESID 27 (I): CA 65.627 65.627 64.946 0.681 RESID 27 (I): CB 37.614 37.614 38.020 -0.406 RESID 27 (I): H 8.055 8.055 7.930 0.125 RESID 28 (L): N 119.416 119.416 120.898 -1.482 RESID 28 (L): HA 3.861 3.861 4.202 -0.341 RESID 28 (L): C 179.884 179.884 178.462 1.422 RESID 28 (L): CA 58.758 58.758 58.182 0.576 RESID 28 (L): CB 41.137 41.137 41.673 -0.536 RESID 28 (L): H 8.423 8.423 8.335 0.088 RESID 29 (T): N 119.586 119.586 116.308 3.278 RESID 29 (T): HA 3.790 3.790 3.824 -0.034 RESID 29 (T): C 176.530 176.530 176.480 0.050 RESID 29 (T): CA 67.322 67.322 67.300 0.022 RESID 29 (T): CB 68.372 68.372 68.726 -0.354 RESID 29 (T): H 8.552 8.552 7.825 0.727 RESID 30 (V): N 119.948 119.948 120.636 -0.688 RESID 30 (V): HA 3.601 3.601 3.651 -0.050 RESID 30 (V): C 178.670 178.670 178.363 0.307 RESID 30 (V): CA 66.081 66.081 66.070 0.011 RESID 30 (V): CB 32.993 32.993 31.113 1.880 RESID 30 (V): H 7.959 7.959 7.701 0.258 RESID 31 (F): N 113.636 113.636 118.208 -4.572 RESID 31 (F): HA 4.006 4.006 4.451 -0.445 RESID 31 (F): C 180.133 180.133 177.747 2.386 RESID 31 (F): CA 62.266 62.266 60.100 2.166 RESID 31 (F): CB 37.711 37.711 37.808 -0.097 RESID 31 (F): H 8.726 8.726 7.848 0.878 RESID 32 (S): N 119.746 119.746 115.522 4.224 RESID 32 (S): HA 5.107 5.107 4.223 0.884 RESID 32 (S): C 173.450 173.450 177.107 -3.657 RESID 32 (S): CA 61.440 61.440 61.471 -0.031 RESID 32 (S): CB 62.690 62.690 62.671 0.019 RESID 32 (S): H 8.564 8.564 8.533 0.031 RESID 33 (E): N 118.689 118.689 121.662 -2.973 RESID 33 (E): HA 3.854 3.854 4.109 -0.255 RESID 33 (E): C 176.471 176.471 177.410 -0.939 RESID 33 (E): CA 57.997 57.997 58.343 -0.345 RESID 33 (E): CB 29.503 29.503 29.564 -0.061 RESID 33 (E): H 6.733 6.733 7.914 -1.181 RESID 34 (Y): N 111.313 111.313 117.917 -6.604 RESID 34 (Y): HA 4.469 4.469 4.541 -0.072 RESID 34 (Y): C 174.351 174.351 175.626 -1.275 RESID 34 (Y): CA 57.940 57.940 57.923 0.017 RESID 34 (Y): CB 39.557 39.557 38.538 1.019 RESID 34 (Y): H 6.662 6.662 7.641 -0.979 RESID 35 (G): N 106.055 106.055 108.838 -2.783 RESID 35 (G): C 170.709 170.709 174.279 -3.570 RESID 35 (G): CA 45.230 45.230 45.705 -0.475 RESID 35 (G): H 7.302 7.302 7.754 -0.452 RESID 36 (V): N 121.596 121.596 116.667 4.929 RESID 36 (V): HA 4.492 4.492 4.524 -0.032 RESID 36 (V): CA 59.912 59.912 58.456 1.456 RESID 36 (V): CB 33.632 33.632 32.603 1.029 RESID 36 (V): H 8.595 8.595 7.713 0.882 RESID 37 (P): HA 4.499 4.499 4.735 -0.236 RESID 37 (P): C 176.150 176.150 176.148 0.002 RESID 37 (P): CA 62.320 62.320 61.828 0.492 RESID 37 (P): CB 31.945 31.945 30.500 1.445 RESID 38 (V): N 114.135 114.135 119.963 -5.828 RESID 38 (V): HA 4.436 4.436 4.520 -0.084 RESID 38 (V): C 175.124 175.124 175.470 -0.346 RESID 38 (V): CA 60.488 60.488 59.299 1.189 RESID 38 (V): CB 32.560 32.560 33.335 -0.775 RESID 38 (V): H 9.006 9.006 7.562 1.444 RESID 39 (D): N 118.095 118.095 121.804 -3.709 RESID 39 (D): HA 4.626 4.626 4.674 -0.048 RESID 39 (D): C 174.577 174.577 175.259 -0.682 RESID 39 (D): CA 54.706 54.706 55.788 -1.081 RESID 39 (D): CB 43.495 43.495 41.198 2.297 RESID 39 (D): H 7.454 7.454 8.205 -0.751 RESID 40 (V): N 121.566 121.566 122.138 -0.572 RESID 40 (V): HA 4.897 4.897 4.759 0.138 RESID 40 (V): C 170.928 170.928 174.572 -3.644 RESID 40 (V): CA 60.729 60.729 60.473 0.256 RESID 40 (V): CB 34.373 34.373 34.431 -0.058 RESID 40 (V): H 7.576 7.576 8.236 -0.660 RESID 41 (I): N 125.247 125.247 127.776 -2.529 RESID 41 (I): HA 4.752 4.752 4.545 0.207 RESID 41 (I): C 175.440 175.440 173.728 1.712 RESID 41 (I): CA 61.609 61.609 60.258 1.351 RESID 41 (I): H 8.929 8.929 9.046 -0.117 RESID 42 (L): N 128.791 128.791 127.627 1.164 RESID 42 (L): HA 4.387 4.387 4.842 -0.455 RESID 42 (L): C 174.979 174.979 175.915 -0.936 RESID 42 (L): CA 53.345 53.345 53.213 0.132 RESID 42 (L): CB 43.298 43.298 45.387 -2.089 RESID 42 (L): H 8.309 8.309 9.160 -0.851 RESID 43 (S): N 122.753 122.753 122.684 0.069 RESID 43 (S): HA 3.821 3.821 4.492 -0.671 RESID 43 (S): C 173.870 173.870 173.634 0.236 RESID 43 (S): CA 59.707 59.707 59.632 0.076 RESID 43 (S): CB 62.714 62.714 62.907 -0.193 RESID 43 (S): H 8.317 8.317 8.688 -0.371 RESID 44 (R): N 128.068 128.068 124.993 3.075 RESID 44 (R): HA 4.763 4.763 4.962 -0.199 RESID 44 (R): C 175.094 175.094 175.531 -0.437 RESID 44 (R): CA 54.100 54.100 54.553 -0.453 RESID 44 (R): CB 34.218 34.218 33.768 0.450 RESID 44 (R): H 8.152 8.152 7.982 0.170 RESID 45 (D): N 123.595 123.595 121.745 1.850 RESID 45 (D): HA 4.172 4.172 4.544 -0.372 RESID 45 (D): C 177.467 177.467 177.271 0.196 RESID 45 (D): CA 54.898 54.898 54.291 0.607 RESID 45 (D): CB 43.568 43.568 42.711 0.857 RESID 45 (D): H 8.628 8.628 8.892 -0.264 RESID 46 (E): N 125.161 125.161 123.817 1.344 RESID 46 (E): HA 3.843 3.843 4.288 -0.445 RESID 46 (E): C 175.690 175.690 176.593 -0.903 RESID 46 (E): CA 58.861 58.861 58.059 0.801 RESID 46 (E): CB 29.636 29.636 29.887 -0.251 RESID 46 (E): H 9.013 9.013 8.923 0.090 RESID 47 (N): N 115.135 115.135 117.427 -2.292 RESID 47 (N): HA 4.842 4.842 4.683 0.159 RESID 47 (N): C 176.655 176.655 176.342 0.313 RESID 47 (N): CA 54.897 54.897 55.217 -0.320 RESID 47 (N): CB 40.141 40.141 38.910 1.232 RESID 47 (N): H 8.926 8.926 8.440 0.486 RESID 48 (T): N 107.544 107.544 112.086 -4.542 RESID 48 (T): HA 4.400 4.400 4.550 -0.150 RESID 48 (T): C 176.484 176.484 175.166 1.318 RESID 48 (T): CA 61.513 61.513 61.339 0.174 RESID 48 (T): CB 71.189 71.189 70.015 1.174 RESID 48 (T): H 8.455 8.455 8.980 -0.525 RESID 49 (G): N 111.753 111.753 110.731 1.022 RESID 49 (G): C 173.167 173.167 173.073 0.094 RESID 49 (G): CA 45.628 45.628 45.014 0.614 RESID 49 (G): H 8.607 8.607 7.948 0.659 RESID 50 (E): N 119.978 119.978 117.811 2.167 RESID 50 (E): HA 4.071 4.071 4.571 -0.500 RESID 50 (E): C 176.629 176.629 176.333 0.296 RESID 50 (E): CA 56.500 56.500 54.248 2.252 RESID 50 (E): CB 30.927 30.927 31.021 -0.094 RESID 50 (E): H 7.796 7.796 7.585 0.211 RESID 51 (S): N 115.672 115.672 116.196 -0.524 RESID 51 (S): HA 4.205 4.205 4.213 -0.008 RESID 51 (S): C 176.532 176.532 174.018 2.514 RESID 51 (S): CA 58.320 58.320 59.278 -0.958 RESID 51 (S): CB 64.596 64.596 63.319 1.277 RESID 51 (S): H 8.889 8.889 8.855 0.034 RESID 52 (Q): N 123.139 123.139 125.139 -2.000 RESID 52 (Q): HA 4.421 4.421 4.192 0.229 RESID 52 (Q): C 177.396 177.396 176.512 0.884 RESID 52 (Q): CA 55.051 55.051 56.385 -1.334 RESID 52 (Q): CB 29.874 29.874 29.815 0.059 RESID 52 (Q): H 9.078 9.078 8.701 0.377 RESID 53 (G): N 105.904 105.904 106.800 -0.896 RESID 53 (G): C 172.046 172.046 173.226 -1.180 RESID 53 (G): CA 46.550 46.550 44.429 2.121 RESID 53 (G): H 8.851 8.851 7.765 1.086 RESID 54 (F): N 111.888 111.888 120.028 -8.140 RESID 54 (F): HA 5.253 5.253 4.828 0.425 RESID 54 (F): C 171.570 171.570 173.433 -1.863 RESID 54 (F): CA 55.592 55.592 55.103 0.489 RESID 54 (F): CB 40.806 40.806 41.163 -0.357 RESID 54 (F): H 6.827 6.827 7.008 -0.181 RESID 55 (A): N 121.888 121.888 122.128 -0.240 RESID 55 (A): HA 5.032 5.032 4.643 0.389 RESID 55 (A): C 172.957 172.957 174.749 -1.792 RESID 55 (A): CA 49.477 49.477 50.461 -0.984 RESID 55 (A): H 8.927 8.927 8.154 0.773 RESID 56 (Y): N 115.049 115.049 118.375 -3.326 RESID 56 (Y): HA 5.602 5.602 5.646 -0.044 RESID 56 (Y): C 175.162 175.162 174.455 0.707 RESID 56 (Y): CA 55.444 55.444 55.972 -0.528 RESID 56 (Y): CB 42.189 42.189 42.423 -0.234 RESID 56 (Y): H 9.020 9.020 9.178 -0.158 RESID 57 (L): N 122.745 122.745 123.884 -1.139 RESID 57 (L): HA 4.713 4.713 5.046 -0.333 RESID 57 (L): C 172.371 172.371 174.654 -2.283 RESID 57 (L): CA 54.712 54.712 54.603 0.109 RESID 57 (L): CB 46.754 46.754 45.938 0.816 RESID 57 (L): H 8.706 8.706 8.990 -0.284 RESID 58 (K): N 125.469 125.469 129.065 -3.596 RESID 58 (K): HA 4.467 4.467 4.698 -0.231 RESID 58 (K): C 175.152 175.152 174.071 1.081 RESID 58 (K): CA 54.494 54.494 54.619 -0.125 RESID 58 (K): CB 36.479 36.479 33.655 2.824 RESID 58 (K): H 7.948 7.948 9.031 -1.083 RESID 59 (Y): N 126.261 126.261 123.757 2.504 RESID 59 (Y): HA 5.003 5.003 4.834 0.169 RESID 59 (Y): C 176.020 176.020 174.459 1.561 RESID 59 (Y): CA 57.992 57.992 55.355 2.637 RESID 59 (Y): CB 41.715 41.715 40.392 1.323 RESID 59 (Y): H 8.957 8.957 7.656 1.301 RESID 60 (E): N 120.342 120.342 123.524 -3.182 RESID 60 (E): HA 3.839 3.839 4.509 -0.670 RESID 60 (E): C 175.346 175.346 175.489 -0.143 RESID 60 (E): CA 59.057 59.057 56.261 2.796 RESID 60 (E): CB 30.653 30.653 30.318 0.335 RESID 60 (E): H 8.845 8.845 8.841 0.004 RESID 61 (D): N 116.193 116.193 125.380 -9.187 RESID 61 (D): HA 4.915 4.915 4.639 0.276 RESID 61 (D): C 176.659 176.659 175.733 0.926 RESID 61 (D): CA 51.856 51.856 54.930 -3.074 RESID 61 (D): CB 43.726 43.726 41.729 1.997 RESID 61 (D): H 7.922 7.922 8.331 -0.409 RESID 62 (Q): N 125.812 125.812 125.475 0.337 RESID 62 (Q): HA 4.221 4.221 4.088 0.133 RESID 62 (Q): C 178.430 178.430 177.559 0.871 RESID 62 (Q): CA 58.449 58.449 59.506 -1.057 RESID 62 (Q): CB 28.076 28.076 28.959 -0.883 RESID 62 (Q): H 8.964 8.964 8.708 0.256 RESID 63 (R): N 120.943 120.943 120.258 0.685 RESID 63 (R): HA 3.979 3.979 4.115 -0.136 RESID 63 (R): C 179.350 179.350 178.305 1.045 RESID 63 (R): CA 59.398 59.398 58.721 0.677 RESID 63 (R): CB 29.466 29.466 29.605 -0.139 RESID 63 (R): H 8.965 8.965 8.427 0.538 RESID 64 (S): N 115.358 115.358 113.847 1.511 RESID 64 (S): HA 3.898 3.898 4.375 -0.477 RESID 64 (S): C 174.444 174.444 176.799 -2.355 RESID 64 (S): CA 62.459 62.459 61.860 0.599 RESID 64 (S): CB 62.040 62.040 62.608 -0.568 RESID 64 (S): H 8.065 8.065 9.225 -1.160 RESID 65 (T): N 113.614 113.614 117.106 -3.492 RESID 65 (T): HA 3.751 3.751 4.465 -0.714 RESID 65 (T): C 175.357 175.357 176.549 -1.192 RESID 65 (T): CA 66.292 66.292 65.876 0.416 RESID 65 (T): CB 68.457 68.457 68.469 -0.012 RESID 65 (T): H 7.484 7.484 8.046 -0.562 RESID 66 (I): N 120.736 120.736 122.540 -1.804 RESID 66 (I): HA 3.653 3.653 4.100 -0.447 RESID 66 (I): C 177.518 177.518 178.072 -0.554 RESID 66 (I): CA 64.014 64.014 64.439 -0.425 RESID 66 (I): CB 42.194 42.194 37.577 4.617 RESID 66 (I): H 6.976 6.976 7.470 -0.494 RESID 67 (L): N 117.584 117.584 121.639 -4.055 RESID 67 (L): HA 3.921 3.921 3.948 -0.027 RESID 67 (L): C 179.650 179.650 178.457 1.193 RESID 67 (L): CA 57.452 57.452 58.390 -0.938 RESID 67 (L): CB 42.172 42.172 41.976 0.196 RESID 67 (L): H 7.006 7.006 7.647 -0.641 RESID 68 (A): N 121.025 121.025 121.167 -0.142 RESID 68 (A): HA 3.285 3.285 3.842 -0.557 RESID 68 (A): C 179.216 179.216 179.654 -0.438 RESID 68 (A): CA 55.564 55.564 55.265 0.299 RESID 68 (A): CB 18.852 18.852 18.046 0.806 RESID 68 (A): H 8.121 8.121 8.544 -0.423 RESID 69 (V): N 117.799 117.799 118.194 -0.395 RESID 69 (V): HA 3.243 3.243 3.509 -0.266 RESID 69 (V): C 178.541 178.541 178.068 0.473 RESID 69 (V): CA 67.237 67.237 66.936 0.301 RESID 69 (V): CB 31.679 31.679 31.755 -0.076 RESID 69 (V): H 8.012 8.012 7.751 0.261 RESID 70 (D): N 117.013 117.013 118.722 -1.709 RESID 70 (D): HA 4.339 4.339 4.469 -0.130 RESID 70 (D): C 178.330 178.330 178.073 0.257 RESID 70 (D): CA 57.131 57.131 57.324 -0.193 RESID 70 (D): CB 40.465 40.465 40.873 -0.408 RESID 70 (D): H 8.216 8.216 7.910 0.306 RESID 71 (N): N 112.777 112.777 118.136 -5.359 RESID 71 (N): HA 4.587 4.587 4.634 -0.047 RESID 71 (N): C 176.314 176.314 176.836 -0.522 RESID 71 (N): CA 55.474 55.474 55.587 -0.113 RESID 71 (N): CB 40.592 40.592 39.128 1.464 RESID 71 (N): H 7.582 7.582 8.483 -0.901 RESID 72 (L): N 116.551 116.551 116.021 0.530 RESID 72 (L): HA 4.494 4.494 4.205 0.289 RESID 72 (L): C 177.500 177.500 177.167 0.333 RESID 72 (L): CA 54.590 54.590 55.492 -0.902 RESID 72 (L): CB 42.862 42.862 41.937 0.925 RESID 72 (L): H 8.201 8.201 7.979 0.222 RESID 73 (N): N 118.974 118.974 118.334 0.640 RESID 73 (N): HA 4.392 4.392 4.572 -0.180 RESID 73 (N): C 177.151 177.151 176.663 0.488 RESID 73 (N): CA 56.276 56.276 55.086 1.190 RESID 73 (N): CB 38.853 38.853 38.203 0.650 RESID 73 (N): H 7.406 7.406 7.609 -0.203 RESID 74 (G): N 116.478 116.478 114.361 2.117 RESID 74 (G): C 172.756 172.756 173.724 -0.968 RESID 74 (G): CA 45.662 45.662 45.397 0.265 RESID 74 (G): H 9.106 9.106 8.928 0.178 RESID 75 (F): N 123.853 123.853 122.323 1.530 RESID 75 (F): HA 4.328 4.328 4.498 -0.170 RESID 75 (F): C 175.065 175.065 174.857 0.208 RESID 75 (F): CA 58.371 58.371 57.923 0.448 RESID 75 (F): CB 40.947 40.947 40.850 0.097 RESID 75 (F): H 8.074 8.074 8.023 0.051 RESID 76 (K): N 126.700 126.700 128.770 -2.070 RESID 76 (K): HA 4.536 4.536 5.053 -0.517 RESID 76 (K): C 175.395 175.395 175.863 -0.468 RESID 76 (K): CA 56.227 56.227 55.555 0.672 RESID 76 (K): CB 32.969 32.969 32.423 0.546 RESID 76 (K): H 7.766 7.766 8.176 -0.410 RESID 77 (I): N 120.686 120.686 128.338 -7.652 RESID 77 (I): HA 4.231 4.231 4.261 -0.030 RESID 77 (I): C 177.605 177.605 175.504 2.101 RESID 77 (I): CA 59.981 59.981 59.511 0.469 RESID 77 (I): CB 40.409 40.409 37.880 2.529 RESID 77 (I): H 8.005 8.005 9.016 -1.011 RESID 78 (G): N 118.352 118.352 115.242 3.110 RESID 78 (G): C 175.639 175.639 174.963 0.676 RESID 78 (G): CA 47.227 47.227 45.009 2.218 RESID 78 (G): H 9.800 9.800 8.698 1.102 RESID 79 (G): N 104.167 104.167 104.604 -0.437 RESID 79 (G): C 173.371 173.371 173.609 -0.238 RESID 79 (G): CA 45.037 45.037 44.902 0.135 RESID 79 (G): H 8.795 8.795 8.328 0.467 RESID 80 (R): N 119.090 119.090 118.654 0.436 RESID 80 (R): HA 4.590 4.590 4.587 0.003 RESID 80 (R): C 174.563 174.563 174.459 0.104 RESID 80 (R): CA 54.615 54.615 54.127 0.488 RESID 80 (R): CB 33.487 33.487 32.158 1.329 RESID 80 (R): H 7.281 7.281 7.712 -0.431 RESID 81 (A): N 126.039 126.039 125.942 0.097 RESID 81 (A): HA 4.216 4.216 4.881 -0.665 RESID 81 (A): C 177.149 177.149 177.191 -0.042 RESID 81 (A): CA 51.081 51.081 50.990 0.090 RESID 81 (A): CB 19.226 19.226 19.730 -0.504 RESID 81 (A): H 8.651 8.651 8.483 0.168 RESID 82 (L): N 125.451 125.451 125.335 0.116 RESID 82 (L): HA 4.390 4.390 4.333 0.057 RESID 82 (L): C 177.498 177.498 176.559 0.939 RESID 82 (L): CA 56.065 56.065 55.192 0.873 RESID 82 (L): CB 43.267 43.267 42.975 0.292 RESID 82 (L): H 8.805 8.805 8.571 0.234 RESID 83 (K): N 123.253 123.253 123.580 -0.327 RESID 83 (K): C 174.892 174.892 174.429 0.463 RESID 83 (K): CA 54.892 54.892 55.163 -0.271 RESID 83 (K): H 7.768 7.768 8.614 -0.846 RESID 84 (I): N 125.577 125.577 125.815 -0.238 RESID 84 (I): HA 5.581 5.581 5.433 0.148 RESID 84 (I): C 174.901 174.901 175.719 -0.818 RESID 84 (I): CA 58.803 58.803 57.992 0.811 RESID 84 (I): CB 40.306 40.306 39.193 1.113 RESID 84 (I): H 8.616 8.616 8.509 0.107 RESID 85 (D): N 125.373 125.373 124.967 0.406 RESID 85 (D): HA 4.909 4.909 5.028 -0.119 RESID 85 (D): C 174.826 174.826 174.794 0.032 RESID 85 (D): CA 52.372 52.372 52.332 0.040 RESID 85 (D): CB 45.290 45.290 44.639 0.651 RESID 85 (D): H 8.907 8.907 8.722 0.185 RESID 86 (H): N 121.396 121.396 122.418 -1.022 RESID 86 (H): CA 57.540 57.540 57.005 0.535 RESID 86 (H): CB 30.985 30.985 30.265 0.720 RESID 86 (H): H 8.970 8.970 8.905 0.065 RESID 87 (T): N 116.761 116.761 118.720 -1.959 RESID 87 (T): HA 4.652 4.652 4.570 0.082 RESID 87 (T): C 171.272 171.272 172.132 -0.860 RESID 87 (T): CA 60.710 60.710 60.126 0.584 RESID 87 (T): CB 69.764 69.764 70.017 -0.253 RESID 87 (T): H 8.557 8.557 8.406 0.151 RESID 88 (F): N 120.343 120.343 121.676 -1.333 RESID 88 (F): HA 5.273 5.273 5.865 -0.592 RESID 88 (F): C 174.288 174.288 173.589 0.699 RESID 88 (F): CA 55.959 55.959 55.606 0.353 RESID 88 (F): CB 41.079 41.079 42.206 -1.127 RESID 88 (F): H 8.114 8.114 8.375 -0.261 RESID 89 (Y): N 123.043 123.043 126.722 -3.679 RESID 89 (Y): HA 4.026 4.026 4.439 -0.413 RESID 89 (Y): C 173.155 173.155 173.492 -0.337 RESID 89 (Y): CA 57.493 57.493 57.485 0.008 RESID 89 (Y): CB 39.829 39.829 42.226 -2.397 RESID 89 (Y): H 8.176 8.176 9.258 -1.082 RESID 90 (R): N 129.004 129.004 128.109 0.895 RESID 90 (R): HA 4.398 4.398 4.329 0.069 RESID 90 (R): CA 51.548 51.548 52.895 -1.347 RESID 90 (R): CB 30.882 30.882 29.907 0.975 RESID 90 (R): H 7.078 7.078 8.175 -1.097 RESID 91 (P): HA 4.155 4.155 4.237 -0.082 RESID 91 (P): C 176.340 176.340 176.479 -0.139 RESID 91 (P): CA 62.454 62.454 62.492 -0.038 RESID 91 (P): CB 33.072 33.072 31.936 1.136 RESID 92 (K): N 119.682 119.682 122.737 -3.055 RESID 92 (K): CA 54.711 54.711 54.479 0.232 RESID 92 (K): H 8.644 8.644 7.961 0.683 RESID 93 (R): C 178.899 178.899 178.055 0.844 RESID 93 (R): CA 59.125 59.125 58.523 0.602 RESID 94 (S): N 112.166 112.166 115.354 -3.188 RESID 94 (S): HA 4.176 4.176 4.323 -0.147 RESID 94 (S): C 175.776 175.776 174.866 0.910 RESID 94 (S): CA 60.031 60.031 61.099 -1.067 RESID 94 (S): CB 62.152 62.152 62.966 -0.814 RESID 94 (S): H 8.299 8.299 8.339 -0.040 RESID 95 (L): N 122.179 122.179 120.688 1.491 RESID 95 (L): HA 4.651 4.651 4.758 -0.107 RESID 95 (L): C 175.381 175.381 177.564 -2.183 RESID 95 (L): CA 53.934 53.934 53.265 0.669 RESID 95 (L): CB 41.861 41.861 40.916 0.945 RESID 95 (L): H 7.159 7.159 7.435 -0.276 RESID 96 (Q): N 118.834 118.834 120.487 -1.653 RESID 96 (Q): HA 4.030 4.030 4.281 -0.251 RESID 96 (Q): C 177.751 177.751 177.071 0.680 RESID 96 (Q): CA 60.705 60.705 59.205 1.500 RESID 96 (Q): CB 28.822 28.822 28.424 0.399 RESID 96 (Q): H 7.329 7.329 7.655 -0.326 RESID 97 (K): N 116.469 116.469 117.989 -1.520 RESID 97 (K): HA 4.060 4.060 4.122 -0.062 RESID 97 (K): C 179.164 179.164 178.056 1.108 RESID 97 (K): CA 59.430 59.430 58.520 0.910 RESID 97 (K): CB 31.511 31.511 31.638 -0.127 RESID 97 (K): H 8.614 8.614 8.172 0.442 RESID 98 (Y): N 124.165 124.165 122.537 1.628 RESID 98 (Y): HA 4.079 4.079 4.048 0.031 RESID 98 (Y): C 177.316 177.316 177.459 -0.143 RESID 98 (Y): CA 62.205 62.205 62.045 0.160 RESID 98 (Y): CB 37.162 37.162 38.637 -1.475 RESID 98 (Y): H 7.585 7.585 7.915 -0.330 RESID 99 (Y): N 117.955 117.955 116.721 1.234 RESID 99 (Y): HA 5.078 5.078 4.290 0.788 RESID 99 (Y): C 180.957 180.957 178.394 2.563 RESID 99 (Y): CA 57.741 57.741 61.349 -3.608 RESID 99 (Y): CB 37.083 37.083 37.764 -0.681 RESID 99 (Y): H 8.660 8.660 7.773 0.887 RESID 100 (E): N 118.796 118.796 120.149 -1.353 RESID 100 (E): HA 4.024 4.024 4.047 -0.023 RESID 100 (E): C 178.571 178.571 178.409 0.162 RESID 100 (E): CA 59.400 59.400 58.958 0.442 RESID 100 (E): CB 29.660 29.660 29.253 0.407 RESID 100 (E): H 8.263 8.263 8.213 0.050 RESID 101 (A): N 123.346 123.346 121.992 1.354 RESID 101 (A): HA 4.244 4.244 4.006 0.238 RESID 101 (A): C 181.331 181.331 179.548 1.783 RESID 101 (A): CA 54.851 54.851 55.437 -0.586 RESID 101 (A): CB 18.559 18.559 18.404 0.155 RESID 101 (A): H 7.966 7.966 7.838 0.128 RESID 102 (V): N 120.241 120.241 115.756 4.485 RESID 102 (V): HA 3.713 3.713 3.502 0.211 RESID 102 (V): C 176.967 176.967 177.636 -0.669 RESID 102 (V): CA 67.433 67.433 66.042 1.391 RESID 102 (V): CB 31.721 31.721 31.169 0.551 RESID 102 (V): H 8.331 8.331 8.057 0.274 RESID 103 (K): N 120.001 120.001 122.086 -2.085 RESID 103 (K): HA 3.859 3.859 3.909 -0.050 RESID 103 (K): C 178.500 178.500 178.578 -0.078 RESID 103 (K): CA 59.652 59.652 60.166 -0.514 RESID 103 (K): CB 32.040 32.040 32.495 -0.455 RESID 103 (K): H 8.201 8.201 7.742 0.459 RESID 104 (E): N 116.335 116.335 118.312 -1.977 RESID 104 (E): HA 3.928 3.928 4.054 -0.126 RESID 104 (E): C 178.645 178.645 179.160 -0.515 RESID 104 (E): CA 59.110 59.110 59.302 -0.192 RESID 104 (E): CB 29.607 29.607 29.090 0.517 RESID 104 (E): H 7.909 7.909 8.116 -0.207 RESID 105 (E): N 119.210 119.210 120.251 -1.041 RESID 105 (E): HA 3.844 3.844 4.098 -0.254 RESID 105 (E): C 178.613 178.613 179.315 -0.702 RESID 105 (E): CA 58.162 58.162 58.791 -0.629 RESID 105 (E): CB 29.754 29.754 29.394 0.360 RESID 105 (E): H 7.257 7.257 8.275 -1.018 RESID 106 (L): N 117.408 117.408 120.242 -2.834 RESID 106 (L): HA 3.976 3.976 3.967 0.009 RESID 106 (L): C 178.646 178.646 179.042 -0.396 RESID 106 (L): CA 56.699 56.699 57.804 -1.105 RESID 106 (L): CB 40.455 40.455 41.531 -1.076 RESID 106 (L): H 8.169 8.169 8.491 -0.322 RESID 107 (D): N 119.073 119.073 119.520 -0.447 RESID 107 (D): HA 4.521 4.521 4.312 0.209 RESID 107 (D): C 177.069 177.069 178.883 -1.814 RESID 107 (D): CA 55.099 55.099 57.926 -2.827 RESID 107 (D): CB 40.670 40.670 40.977 -0.307 RESID 107 (D): H 8.003 8.003 8.317 -0.314 RESID 108 (R): N 120.705 120.705 117.607 3.098 RESID 108 (R): HA 4.067 4.067 4.130 -0.063 RESID 108 (R): C 176.990 176.990 178.079 -1.089 RESID 108 (R): CA 57.517 57.517 58.211 -0.694 RESID 108 (R): CB 30.407 30.407 30.317 0.090 RESID 108 (R): H 7.603 7.603 7.789 -0.186 RESID 109 (D): N 120.246 120.246 119.146 1.100 RESID 109 (D): HA 4.521 4.521 4.488 0.033 RESID 109 (D): C 176.630 176.630 177.690 -1.060 RESID 109 (D): CA 55.028 55.028 56.404 -1.376 RESID 109 (D): CB 40.936 40.936 41.020 -0.084 RESID 109 (D): H 8.226 8.226 7.812 0.414 RESID 110 (I): N 120.386 120.386 118.377 2.009 RESID 110 (I): HA 3.987 3.987 3.648 0.339 RESID 110 (I): C 176.996 176.996 177.542 -0.546 RESID 110 (I): CA 62.241 62.241 64.637 -2.396 RESID 110 (I): CB 38.359 38.359 38.420 -0.062 RESID 110 (I): H 7.863 7.863 7.516 0.347 RESID 111 (V): N 122.548 122.548 113.569 8.979 RESID 111 (V): HA 3.946 3.946 3.551 0.395 RESID 111 (V): C 176.938 176.938 177.402 -0.464 RESID 111 (V): CA 63.499 63.499 65.787 -2.288 RESID 111 (V): CB 32.223 32.223 29.680 2.543 RESID 111 (V): H 8.016 8.016 7.919 0.097 RESID 112 (S): N 117.984 117.984 116.875 1.109 RESID 112 (S): HA 4.317 4.317 4.389 -0.072 RESID 112 (S): C 175.154 175.154 175.395 -0.241 RESID 112 (S): CA 59.025 59.025 60.475 -1.450 RESID 112 (S): CB 63.419 63.419 62.990 0.429 RESID 112 (S): H 8.187 8.187 8.248 -0.061 RESID 113 (K): N 122.727 122.727 121.081 1.646 RESID 113 (K): HA 4.209 4.209 4.225 -0.016 RESID 113 (K): C 176.713 176.713 176.168 0.545 RESID 113 (K): CA 56.844 56.844 56.211 0.633 RESID 113 (K): CB 32.794 32.794 33.129 -0.335 RESID 113 (K): H 8.152 8.152 7.916 0.236 RESID 114 (N): N 118.886 118.886 116.132 2.754 RESID 114 (N): C 175.227 175.227 175.201 0.026 RESID 114 (N): CA 53.549 53.549 54.232 -0.683 RESID 114 (N): H 8.261 8.261 7.943 0.318 RESID 115 (N): N 119.345 119.345 119.923 -0.578 RESID 115 (N): C 174.896 174.896 175.028 -0.132 RESID 115 (N): CA 53.476 53.476 54.398 -0.921 RESID 115 (N): H 8.257 8.257 8.619 -0.362 RESID 116 (A): N 123.669 123.669 121.619 2.050 RESID 116 (A): HA 4.254 4.254 4.113 0.141 RESID 116 (A): C 177.567 177.567 176.420 1.147 RESID 116 (A): CA 52.678 52.678 52.860 -0.182 RESID 116 (A): CB 19.243 19.243 16.974 2.269 RESID 116 (A): H 8.094 8.094 8.111 -0.017 RESID 117 (E): N 120.083 120.083 115.693 4.390 RESID 117 (E): C 175.564 175.564 175.789 -0.225 RESID 117 (E): CA 56.602 56.602 57.409 -0.807 RESID 117 (E): H 8.221 8.221 8.428 -0.207 N HA C CA CB H RESID 3 (M): -0.874 0.009 -0.478 -0.772 -0.812 0.144 RESID 4 (G): 4.179 ----- 1.289 1.152 ----- 1.051 RESID 5 (N): 1.385 0.202 0.238 -0.645 -0.072 -0.062 RESID 6 (E): 4.378 -0.398 -0.801 1.228 -0.881 0.427 RESID 7 (Y): 2.874 0.438 -0.221 -1.675 1.561 0.325 RESID 8 (K): 2.774 0.188 0.654 -0.982 1.709 -0.750 RESID 9 (D): 5.552 -0.030 -0.166 0.095 0.348 -0.425 RESID 10 (N): 4.278 0.126 0.530 0.243 -0.667 0.122 RESID 11 (A): 0.200 -0.203 ----- 0.863 -0.354 0.624 RESID 12 (Y): ----- 0.291 4.489 1.619 2.678 ----- RESID 13 (I): -0.604 0.216 0.537 1.661 -1.352 0.862 RESID 14 (Y): -1.330 -0.420 -0.865 -0.753 -0.525 0.266 RESID 15 (I): 0.374 -0.685 -1.960 0.652 -0.578 0.048 RESID 16 (G): -1.140 ----- -0.730 0.281 ----- 1.358 RESID 17 (N): -4.803 -0.260 -0.506 -0.998 -0.265 -0.065 RESID 18 (L): -11.404 -0.531 1.648 0.081 -1.627 -0.601 RESID 19 (N): 5.060 -0.415 0.711 1.328 -0.484 0.112 RESID 20 (R): 6.701 -0.266 -0.804 0.481 -0.357 0.334 RESID 21 (E): 0.687 -0.166 0.997 1.089 0.912 0.972 RESID 22 (L): -5.145 0.026 2.226 1.418 -0.509 -0.238 RESID 23 (T): -0.206 -0.555 -0.597 0.801 0.179 -0.295 RESID 24 (E): -1.444 -0.472 -0.191 4.045 -1.873 0.626 RESID 25 (G): -3.381 ----- -0.237 0.522 ----- 0.653 RESID 26 (D): -0.759 0.130 -0.653 -0.190 0.830 0.280 RESID 27 (I): -1.394 -0.124 0.022 0.681 -0.406 0.125 RESID 28 (L): -1.482 -0.341 1.422 0.576 -0.536 0.088 RESID 29 (T): 3.278 -0.034 0.050 0.022 -0.354 0.727 RESID 30 (V): -0.688 -0.050 0.307 0.011 1.880 0.258 RESID 31 (F): -4.572 -0.445 2.386 2.166 -0.097 0.878 RESID 32 (S): 4.224 0.884 -3.657 -0.031 0.019 0.031 RESID 33 (E): -2.973 -0.255 -0.939 -0.345 -0.061 -1.181 RESID 34 (Y): -6.604 -0.072 -1.275 0.017 1.019 -0.979 RESID 35 (G): -2.783 ----- -3.570 -0.475 ----- -0.452 RESID 36 (V): 4.929 -0.032 ----- 1.456 1.029 0.882 RESID 37 (P): ----- -0.236 0.002 0.492 1.445 ----- RESID 38 (V): -5.828 -0.084 -0.346 1.189 -0.775 1.444 RESID 39 (D): -3.709 -0.048 -0.682 -1.081 2.297 -0.751 RESID 40 (V): -0.572 0.138 -3.644 0.256 -0.058 -0.660 RESID 41 (I): -2.529 0.207 1.712 1.351 ----- -0.117 RESID 42 (L): 1.164 -0.455 -0.936 0.132 -2.089 -0.851 RESID 43 (S): 0.069 -0.671 0.236 0.076 -0.193 -0.371 RESID 44 (R): 3.075 -0.199 -0.437 -0.453 0.450 0.170 RESID 45 (D): 1.850 -0.372 0.196 0.607 0.857 -0.264 RESID 46 (E): 1.344 -0.445 -0.903 0.801 -0.251 0.090 RESID 47 (N): -2.292 0.159 0.313 -0.320 1.232 0.486 RESID 48 (T): -4.542 -0.150 1.318 0.174 1.174 -0.525 RESID 49 (G): 1.022 ----- 0.094 0.614 ----- 0.659 RESID 50 (E): 2.167 -0.500 0.296 2.252 -0.094 0.211 RESID 51 (S): -0.524 -0.008 2.514 -0.958 1.277 0.034 RESID 52 (Q): -2.000 0.229 0.884 -1.334 0.059 0.377 RESID 53 (G): -0.896 ----- -1.180 2.121 ----- 1.086 RESID 54 (F): -8.140 0.425 -1.863 0.489 -0.357 -0.181 RESID 55 (A): -0.240 0.389 -1.792 -0.984 ----- 0.773 RESID 56 (Y): -3.326 -0.044 0.707 -0.528 -0.234 -0.158 RESID 57 (L): -1.139 -0.333 -2.283 0.109 0.816 -0.284 RESID 58 (K): -3.596 -0.231 1.081 -0.125 2.824 -1.083 RESID 59 (Y): 2.504 0.169 1.561 2.637 1.323 1.301 RESID 60 (E): -3.182 -0.670 -0.143 2.796 0.335 0.004 RESID 61 (D): -9.187 0.276 0.926 -3.074 1.997 -0.409 RESID 62 (Q): 0.337 0.133 0.871 -1.057 -0.883 0.256 RESID 63 (R): 0.685 -0.136 1.045 0.677 -0.139 0.538 RESID 64 (S): 1.511 -0.477 -2.355 0.599 -0.568 -1.160 RESID 65 (T): -3.492 -0.714 -1.192 0.416 -0.012 -0.562 RESID 66 (I): -1.804 -0.447 -0.554 -0.425 4.617 -0.494 RESID 67 (L): -4.055 -0.027 1.193 -0.938 0.196 -0.641 RESID 68 (A): -0.142 -0.557 -0.438 0.299 0.806 -0.423 RESID 69 (V): -0.395 -0.266 0.473 0.301 -0.076 0.261 RESID 70 (D): -1.709 -0.130 0.257 -0.193 -0.408 0.306 RESID 71 (N): -5.359 -0.047 -0.522 -0.113 1.464 -0.901 RESID 72 (L): 0.530 0.289 0.333 -0.902 0.925 0.222 RESID 73 (N): 0.640 -0.180 0.488 1.190 0.650 -0.203 RESID 74 (G): 2.117 ----- -0.968 0.265 ----- 0.178 RESID 75 (F): 1.530 -0.170 0.208 0.448 0.097 0.051 RESID 76 (K): -2.070 -0.517 -0.468 0.672 0.546 -0.410 RESID 77 (I): -7.652 -0.030 2.101 0.469 2.529 -1.011 RESID 78 (G): 3.110 ----- 0.676 2.218 ----- 1.102 RESID 79 (G): -0.437 ----- -0.238 0.135 ----- 0.467 RESID 80 (R): 0.436 0.003 0.104 0.488 1.329 -0.431 RESID 81 (A): 0.097 -0.665 -0.042 0.090 -0.504 0.168 RESID 82 (L): 0.116 0.057 0.939 0.873 0.292 0.234 RESID 83 (K): -0.327 ----- 0.463 -0.271 ----- -0.846 RESID 84 (I): -0.238 0.148 -0.818 0.811 1.113 0.107 RESID 85 (D): 0.406 -0.119 0.032 0.040 0.651 0.185 RESID 86 (H): -1.022 ----- ----- 0.535 0.720 0.065 RESID 87 (T): -1.959 0.082 -0.860 0.584 -0.253 0.151 RESID 88 (F): -1.333 -0.592 0.699 0.353 -1.127 -0.261 RESID 89 (Y): -3.679 -0.413 -0.337 0.008 -2.397 -1.082 RESID 90 (R): 0.895 0.069 ----- -1.347 0.975 -1.097 RESID 91 (P): ----- -0.082 -0.139 -0.038 1.136 ----- RESID 92 (K): -3.055 ----- ----- 0.232 ----- 0.683 RESID 93 (R): ----- ----- 0.844 0.602 ----- ----- RESID 94 (S): -3.188 -0.147 0.910 -1.067 -0.814 -0.040 RESID 95 (L): 1.491 -0.107 -2.183 0.669 0.945 -0.276 RESID 96 (Q): -1.653 -0.251 0.680 1.500 0.399 -0.326 RESID 97 (K): -1.520 -0.062 1.108 0.910 -0.127 0.442 RESID 98 (Y): 1.628 0.031 -0.143 0.160 -1.475 -0.330 RESID 99 (Y): 1.234 0.788 2.563 -3.608 -0.681 0.887 RESID 100 (E): -1.353 -0.023 0.162 0.442 0.407 0.050 RESID 101 (A): 1.354 0.238 1.783 -0.586 0.155 0.128 RESID 102 (V): 4.485 0.211 -0.669 1.391 0.551 0.274 RESID 103 (K): -2.085 -0.050 -0.078 -0.514 -0.455 0.459 RESID 104 (E): -1.977 -0.126 -0.515 -0.192 0.517 -0.207 RESID 105 (E): -1.041 -0.254 -0.702 -0.629 0.360 -1.018 RESID 106 (L): -2.834 0.009 -0.396 -1.105 -1.076 -0.322 RESID 107 (D): -0.447 0.209 -1.814 -2.827 -0.307 -0.314 RESID 108 (R): 3.098 -0.063 -1.089 -0.694 0.090 -0.186 RESID 109 (D): 1.100 0.033 -1.060 -1.376 -0.084 0.414 RESID 110 (I): 2.009 0.339 -0.546 -2.396 -0.062 0.347 RESID 111 (V): 8.979 0.395 -0.464 -2.288 2.543 0.097 RESID 112 (S): 1.109 -0.072 -0.241 -1.450 0.429 -0.061 RESID 113 (K): 1.646 -0.016 0.545 0.633 -0.335 0.236 RESID 114 (N): 2.754 ----- 0.026 -0.683 ----- 0.318 RESID 115 (N): -0.578 ----- -0.132 -0.921 ----- -0.362 RESID 116 (A): 2.050 0.141 1.147 -0.182 2.269 -0.017 RESID 117 (E): 4.390 ----- -0.225 -0.807 ----- -0.207 DATA CS_STAT_INFO N RMS: 3.264 ppm Count: 111 Average Difference: 0.404 +/- 3.253 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 118 Average Difference: 0.055 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.240 ppm Count: 111 Average Difference: 0.013 +/- 1.246 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 116 Average Difference: -0.126 +/- 1.154 ppm DATA CS_STAT_INFO CB RMS: 1.148 ppm Count: 99 Average Difference: -0.284 +/- 1.118 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 111 Average Difference: -0.023 +/- 0.577 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.286 4.286 4.608 -0.322 RESID 2 (A): C 177.853 177.853 178.414 -0.561 RESID 2 (A): CA 52.661 52.661 51.231 1.430 RESID 2 (A): CB 19.308 19.308 20.604 -1.296 RESID 3 (M): N 119.404 119.404 119.585 -0.181 RESID 3 (M): HA 4.435 4.435 4.407 0.028 RESID 3 (M): C 176.731 176.731 177.265 -0.534 RESID 3 (M): CA 55.503 55.503 57.343 -1.840 RESID 3 (M): CB 32.795 32.795 32.736 0.059 RESID 3 (M): H 8.530 8.530 8.642 -0.112 RESID 4 (G): N 109.968 109.968 105.762 4.206 RESID 4 (G): C 174.057 174.057 175.049 -0.992 RESID 4 (G): CA 45.363 45.363 46.247 -0.884 RESID 4 (G): H 8.414 8.414 8.657 -0.243 RESID 5 (N): N 118.659 118.659 118.700 -0.041 RESID 5 (N): HA 4.606 4.606 4.475 0.131 RESID 5 (N): C 175.443 175.443 177.317 -1.874 RESID 5 (N): CA 53.530 53.530 56.497 -2.967 RESID 5 (N): CB 38.876 38.876 38.789 0.087 RESID 5 (N): H 8.326 8.326 7.797 0.529 RESID 6 (E): N 120.909 120.909 119.559 1.350 RESID 6 (E): HA 4.097 4.097 4.029 0.068 RESID 6 (E): C 176.261 176.261 177.863 -1.602 RESID 6 (E): CA 57.171 57.171 58.027 -0.856 RESID 6 (E): CB 29.715 29.715 29.959 -0.244 RESID 6 (E): H 8.633 8.633 7.666 0.967 RESID 7 (Y): N 120.283 120.283 119.921 0.362 RESID 7 (Y): HA 4.440 4.440 4.610 -0.170 RESID 7 (Y): C 175.789 175.789 174.650 1.139 RESID 7 (Y): CA 58.061 58.061 56.376 1.685 RESID 7 (Y): CB 38.193 38.193 36.904 1.289 RESID 7 (Y): H 8.069 8.069 7.608 0.461 RESID 8 (K): N 121.780 121.780 124.583 -2.803 RESID 8 (K): HA 4.107 4.107 4.543 -0.436 RESID 8 (K): C 175.970 175.970 176.357 -0.387 RESID 8 (K): CA 56.550 56.550 56.498 0.051 RESID 8 (K): CB 33.141 33.141 32.035 1.105 RESID 8 (K): H 7.868 7.868 8.180 -0.312 RESID 9 (D): N 119.825 119.825 124.352 -4.527 RESID 9 (D): HA 4.577 4.577 4.615 -0.038 RESID 9 (D): C 175.979 175.979 176.812 -0.833 RESID 9 (D): CA 54.608 54.608 54.855 -0.247 RESID 9 (D): CB 41.455 41.455 41.698 -0.243 RESID 9 (D): H 8.164 8.164 8.431 -0.267 RESID 10 (N): N 119.410 119.410 117.578 1.832 RESID 10 (N): HA 4.935 4.935 4.943 -0.008 RESID 10 (N): C 174.654 174.654 174.349 0.305 RESID 10 (N): CA 52.792 52.792 53.429 -0.637 RESID 10 (N): CB 38.554 38.554 38.506 0.048 RESID 10 (N): H 8.284 8.284 8.459 -0.175 RESID 11 (A): N 122.716 122.716 124.141 -1.425 RESID 11 (A): HA 4.521 4.521 4.173 0.348 RESID 11 (A): CA 53.148 53.148 52.119 1.029 RESID 11 (A): CB 19.223 19.223 18.037 1.186 RESID 11 (A): H 8.260 8.260 7.591 0.669 RESID 12 (Y): HA 4.943 4.943 5.267 -0.324 RESID 12 (Y): C 177.075 177.075 174.691 2.384 RESID 12 (Y): CA 57.314 57.314 56.828 0.486 RESID 12 (Y): CB 42.614 42.614 42.469 0.145 RESID 13 (I): N 114.211 114.211 117.562 -3.351 RESID 13 (I): HA 4.981 4.981 5.085 -0.104 RESID 13 (I): C 174.500 174.500 174.221 0.279 RESID 13 (I): CA 60.380 60.380 59.031 1.349 RESID 13 (I): CB 39.792 39.792 41.368 -1.576 RESID 13 (I): H 9.358 9.358 8.977 0.381 RESID 14 (Y): N 124.891 124.891 127.128 -2.237 RESID 14 (Y): HA 4.579 4.579 4.641 -0.062 RESID 14 (Y): C 173.192 173.192 174.243 -1.051 RESID 14 (Y): CA 56.202 56.202 57.380 -1.178 RESID 14 (Y): CB 40.163 40.163 39.824 0.339 RESID 14 (Y): H 9.163 9.163 8.583 0.580 RESID 15 (I): N 127.801 127.801 127.617 0.184 RESID 15 (I): HA 4.210 4.210 4.972 -0.762 RESID 15 (I): C 173.823 173.823 175.676 -1.853 RESID 15 (I): CA 59.616 59.616 59.498 0.118 RESID 15 (I): CB 39.735 39.735 40.692 -0.957 RESID 15 (I): H 8.569 8.569 8.469 0.100 RESID 16 (G): N 112.441 112.441 113.016 -0.575 RESID 16 (G): C 173.159 173.159 173.308 -0.149 RESID 16 (G): CA 43.244 43.244 43.977 -0.733 RESID 16 (G): H 9.354 9.354 7.949 1.405 RESID 17 (N): N 114.797 114.797 118.325 -3.528 RESID 17 (N): HA 4.347 4.347 4.545 -0.198 RESID 17 (N): C 174.834 174.834 175.510 -0.676 RESID 17 (N): CA 53.214 53.214 54.016 -0.802 RESID 17 (N): CB 37.826 37.826 38.143 -0.317 RESID 17 (N): H 8.552 8.552 8.420 0.132 RESID 18 (L): N 114.526 114.526 123.368 -8.842 RESID 18 (L): HA 3.994 3.994 4.515 -0.521 RESID 18 (L): C 177.948 177.948 176.854 1.094 RESID 18 (L): CA 53.772 53.772 53.781 -0.009 RESID 18 (L): CB 42.385 42.385 43.515 -1.130 RESID 18 (L): H 7.743 7.743 8.127 -0.384 RESID 19 (N): N 122.718 122.718 118.230 4.488 RESID 19 (N): HA 4.302 4.302 4.679 -0.377 RESID 19 (N): C 178.040 178.040 176.843 1.197 RESID 19 (N): CA 54.421 54.421 52.969 1.452 RESID 19 (N): CB 38.580 38.580 39.751 -1.171 RESID 19 (N): H 8.758 8.758 8.594 0.165 RESID 20 (R): N 128.821 128.821 122.658 6.163 RESID 20 (R): HA 3.790 3.790 4.037 -0.247 RESID 20 (R): C 175.566 175.566 176.523 -0.957 RESID 20 (R): CA 58.775 58.775 58.971 -0.196 RESID 20 (R): CB 29.642 29.642 30.204 -0.562 RESID 20 (R): H 8.997 8.997 8.773 0.224 RESID 21 (E): N 117.438 117.438 116.799 0.639 RESID 21 (E): HA 4.214 4.214 4.301 -0.087 RESID 21 (E): C 177.076 177.076 176.084 0.992 RESID 21 (E): CA 56.677 56.677 55.944 0.733 RESID 21 (E): CB 30.451 30.451 29.320 1.131 RESID 21 (E): H 9.043 9.043 8.377 0.666 RESID 22 (L): N 116.311 116.311 121.970 -5.659 RESID 22 (L): HA 4.491 4.491 4.374 0.117 RESID 22 (L): C 178.389 178.389 175.586 2.803 RESID 22 (L): CA 55.496 55.496 54.281 1.215 RESID 22 (L): CB 42.148 42.148 43.440 -1.292 RESID 22 (L): H 7.183 7.183 7.528 -0.345 RESID 23 (T): N 113.850 113.850 115.171 -1.321 RESID 23 (T): HA 4.289 4.289 4.721 -0.432 RESID 23 (T): C 175.229 175.229 175.750 -0.521 RESID 23 (T): CA 59.895 59.895 59.373 0.522 RESID 23 (T): CB 71.989 71.989 71.823 0.166 RESID 23 (T): H 8.743 8.743 9.149 -0.406 RESID 24 (E): N 119.724 119.724 120.992 -1.268 RESID 24 (E): HA 3.591 3.591 4.134 -0.543 RESID 24 (E): C 178.597 178.597 178.907 -0.310 RESID 24 (E): CA 63.490 63.490 60.537 2.953 RESID 24 (E): CB 27.433 27.433 28.946 -1.513 RESID 24 (E): H 9.641 9.641 9.028 0.613 RESID 25 (G): N 104.430 104.430 108.012 -3.582 RESID 25 (G): C 175.425 175.425 175.742 -0.317 RESID 25 (G): CA 47.334 47.334 47.027 0.307 RESID 25 (G): H 8.423 8.423 7.761 0.662 RESID 26 (D): N 123.128 123.128 123.427 -0.299 RESID 26 (D): HA 4.530 4.530 4.399 0.131 RESID 26 (D): C 177.878 177.878 178.548 -0.670 RESID 26 (D): CA 57.429 57.429 58.249 -0.820 RESID 26 (D): CB 41.612 41.612 40.637 0.975 RESID 26 (D): H 7.859 7.859 7.600 0.259 RESID 27 (I): N 118.864 118.864 120.400 -1.536 RESID 27 (I): HA 3.534 3.534 3.750 -0.216 RESID 27 (I): C 178.225 178.225 177.987 0.238 RESID 27 (I): CA 65.627 65.627 65.459 0.168 RESID 27 (I): CB 37.614 37.614 37.955 -0.341 RESID 27 (I): H 8.055 8.055 7.439 0.616 RESID 28 (L): N 119.416 119.416 119.624 -0.208 RESID 28 (L): HA 3.861 3.861 4.038 -0.177 RESID 28 (L): C 179.884 179.884 179.451 0.433 RESID 28 (L): CA 58.758 58.758 58.112 0.646 RESID 28 (L): CB 41.137 41.137 41.347 -0.210 RESID 28 (L): H 8.423 8.423 8.280 0.143 RESID 29 (T): N 119.586 119.586 115.693 3.893 RESID 29 (T): HA 3.790 3.790 3.921 -0.131 RESID 29 (T): C 176.530 176.530 176.333 0.197 RESID 29 (T): CA 67.322 67.322 66.943 0.379 RESID 29 (T): CB 68.372 68.372 68.534 -0.162 RESID 29 (T): H 8.552 8.552 7.889 0.663 RESID 30 (V): N 119.948 119.948 119.748 0.200 RESID 30 (V): HA 3.601 3.601 3.545 0.056 RESID 30 (V): C 178.670 178.670 177.959 0.711 RESID 30 (V): CA 66.081 66.081 65.713 0.368 RESID 30 (V): CB 32.993 32.993 31.680 1.313 RESID 30 (V): H 7.959 7.959 7.678 0.281 RESID 31 (F): N 113.636 113.636 118.369 -4.733 RESID 31 (F): HA 4.006 4.006 4.025 -0.019 RESID 31 (F): C 180.133 180.133 177.533 2.600 RESID 31 (F): CA 62.266 62.266 60.552 1.714 RESID 31 (F): CB 37.711 37.711 38.442 -0.731 RESID 31 (F): H 8.726 8.726 8.384 0.342 RESID 32 (S): N 119.746 119.746 115.641 4.105 RESID 32 (S): HA 5.107 5.107 4.188 0.919 RESID 32 (S): C 173.450 173.450 176.267 -2.817 RESID 32 (S): CA 61.440 61.440 61.195 0.245 RESID 32 (S): CB 62.690 62.690 62.565 0.125 RESID 32 (S): H 8.564 8.564 8.522 0.042 RESID 33 (E): N 118.689 118.689 120.866 -2.177 RESID 33 (E): HA 3.854 3.854 4.040 -0.186 RESID 33 (E): C 176.471 176.471 177.161 -0.690 RESID 33 (E): CA 57.997 57.997 57.728 0.269 RESID 33 (E): CB 29.503 29.503 29.119 0.384 RESID 33 (E): H 6.733 6.733 7.482 -0.749 RESID 34 (Y): N 111.313 111.313 118.005 -6.692 RESID 34 (Y): HA 4.469 4.469 4.532 -0.063 RESID 34 (Y): C 174.351 174.351 176.553 -2.202 RESID 34 (Y): CA 57.940 57.940 57.206 0.734 RESID 34 (Y): CB 39.557 39.557 38.185 1.372 RESID 34 (Y): H 6.662 6.662 7.527 -0.865 RESID 35 (G): N 106.055 106.055 106.774 -0.719 RESID 35 (G): C 170.709 170.709 173.396 -2.687 RESID 35 (G): CA 45.230 45.230 45.072 0.158 RESID 35 (G): H 7.302 7.302 7.918 -0.616 RESID 36 (V): N 121.596 121.596 120.691 0.905 RESID 36 (V): HA 4.492 4.492 4.626 -0.134 RESID 36 (V): CA 59.912 59.912 59.408 0.504 RESID 36 (V): CB 33.632 33.632 35.142 -1.510 RESID 36 (V): H 8.595 8.595 7.732 0.863 RESID 37 (P): HA 4.499 4.499 4.779 -0.280 RESID 37 (P): C 176.150 176.150 175.922 0.228 RESID 37 (P): CA 62.320 62.320 62.372 -0.052 RESID 37 (P): CB 31.945 31.945 31.707 0.238 RESID 38 (V): N 114.135 114.135 123.670 -9.535 RESID 38 (V): HA 4.436 4.436 4.342 0.094 RESID 38 (V): C 175.124 175.124 175.890 -0.766 RESID 38 (V): CA 60.488 60.488 60.128 0.360 RESID 38 (V): CB 32.560 32.560 32.947 -0.387 RESID 38 (V): H 9.006 9.006 8.143 0.863 RESID 39 (D): N 118.095 118.095 120.414 -2.319 RESID 39 (D): HA 4.626 4.626 4.559 0.067 RESID 39 (D): C 174.577 174.577 174.665 -0.088 RESID 39 (D): CA 54.706 54.706 55.119 -0.413 RESID 39 (D): CB 43.495 43.495 42.444 1.051 RESID 39 (D): H 7.454 7.454 8.094 -0.640 RESID 40 (V): N 121.566 121.566 123.385 -1.819 RESID 40 (V): HA 4.897 4.897 4.628 0.269 RESID 40 (V): C 170.928 170.928 173.811 -2.883 RESID 40 (V): CA 60.729 60.729 60.380 0.349 RESID 40 (V): CB 34.373 34.373 34.579 -0.206 RESID 40 (V): H 7.576 7.576 8.158 -0.582 RESID 41 (I): N 125.247 125.247 128.617 -3.370 RESID 41 (I): HA 4.752 4.752 4.285 0.467 RESID 41 (I): C 175.440 175.440 173.901 1.539 RESID 41 (I): CA 61.609 61.609 60.118 1.490 RESID 41 (I): H 8.929 8.929 9.219 -0.290 RESID 42 (L): N 128.791 128.791 128.080 0.711 RESID 42 (L): HA 4.387 4.387 4.975 -0.588 RESID 42 (L): C 174.979 174.979 175.614 -0.635 RESID 42 (L): CA 53.345 53.345 53.111 0.234 RESID 42 (L): CB 43.298 43.298 46.295 -2.997 RESID 42 (L): H 8.309 8.309 8.372 -0.063 RESID 43 (S): N 122.753 122.753 120.725 2.028 RESID 43 (S): HA 3.821 3.821 4.494 -0.673 RESID 43 (S): C 173.870 173.870 173.942 -0.072 RESID 43 (S): CA 59.707 59.707 58.251 1.456 RESID 43 (S): CB 62.714 62.714 64.226 -1.512 RESID 43 (S): H 8.317 8.317 8.812 -0.495 RESID 44 (R): N 128.068 128.068 124.984 3.084 RESID 44 (R): HA 4.763 4.763 5.066 -0.303 RESID 44 (R): C 175.094 175.094 175.779 -0.685 RESID 44 (R): CA 54.100 54.100 54.634 -0.534 RESID 44 (R): CB 34.218 34.218 33.922 0.296 RESID 44 (R): H 8.152 8.152 8.413 -0.261 RESID 45 (D): N 123.595 123.595 123.984 -0.389 RESID 45 (D): HA 4.172 4.172 4.654 -0.482 RESID 45 (D): C 177.467 177.467 177.104 0.363 RESID 45 (D): CA 54.898 54.898 54.230 0.668 RESID 45 (D): CB 43.568 43.568 43.177 0.391 RESID 45 (D): H 8.628 8.628 9.022 -0.394 RESID 46 (E): N 125.161 125.161 123.816 1.345 RESID 46 (E): HA 3.843 3.843 4.230 -0.387 RESID 46 (E): C 175.690 175.690 177.303 -1.613 RESID 46 (E): CA 58.861 58.861 58.325 0.536 RESID 46 (E): CB 29.636 29.636 29.723 -0.087 RESID 46 (E): H 9.013 9.013 8.893 0.120 RESID 47 (N): N 115.135 115.135 117.648 -2.513 RESID 47 (N): HA 4.842 4.842 4.569 0.273 RESID 47 (N): C 176.655 176.655 176.674 -0.019 RESID 47 (N): CA 54.897 54.897 55.581 -0.684 RESID 47 (N): CB 40.141 40.141 39.013 1.128 RESID 47 (N): H 8.926 8.926 8.535 0.391 RESID 48 (T): N 107.544 107.544 112.369 -4.825 RESID 48 (T): HA 4.400 4.400 4.468 -0.068 RESID 48 (T): C 176.484 176.484 174.771 1.713 RESID 48 (T): CA 61.513 61.513 62.493 -0.980 RESID 48 (T): CB 71.189 71.189 70.401 0.788 RESID 48 (T): H 8.455 8.455 8.763 -0.308 RESID 49 (G): N 111.753 111.753 111.625 0.128 RESID 49 (G): C 173.167 173.167 173.493 -0.326 RESID 49 (G): CA 45.628 45.628 44.582 1.046 RESID 49 (G): H 8.607 8.607 8.125 0.482 RESID 50 (E): N 119.978 119.978 120.207 -0.229 RESID 50 (E): HA 4.071 4.071 4.623 -0.552 RESID 50 (E): C 176.629 176.629 175.598 1.031 RESID 50 (E): CA 56.500 56.500 54.597 1.903 RESID 50 (E): CB 30.927 30.927 31.996 -1.069 RESID 50 (E): H 7.796 7.796 7.762 0.034 RESID 51 (S): N 115.672 115.672 115.206 0.466 RESID 51 (S): HA 4.205 4.205 4.611 -0.406 RESID 51 (S): C 176.532 176.532 175.231 1.301 RESID 51 (S): CA 58.320 58.320 58.456 -0.136 RESID 51 (S): CB 64.596 64.596 63.691 0.905 RESID 51 (S): H 8.889 8.889 8.850 0.039 RESID 52 (Q): N 123.139 123.139 127.816 -4.677 RESID 52 (Q): HA 4.421 4.421 4.174 0.247 RESID 52 (Q): C 177.396 177.396 176.056 1.340 RESID 52 (Q): CA 55.051 55.051 55.231 -0.180 RESID 52 (Q): CB 29.874 29.874 29.288 0.586 RESID 52 (Q): H 9.078 9.078 8.561 0.517 RESID 53 (G): N 105.904 105.904 104.948 0.956 RESID 53 (G): C 172.046 172.046 173.447 -1.401 RESID 53 (G): CA 46.550 46.550 44.608 1.942 RESID 53 (G): H 8.851 8.851 7.375 1.476 RESID 54 (F): N 111.888 111.888 120.019 -8.131 RESID 54 (F): HA 5.253 5.253 4.856 0.397 RESID 54 (F): C 171.570 171.570 173.837 -2.267 RESID 54 (F): CA 55.592 55.592 54.480 1.112 RESID 54 (F): CB 40.806 40.806 40.506 0.300 RESID 54 (F): H 6.827 6.827 7.519 -0.692 RESID 55 (A): N 121.888 121.888 125.280 -3.392 RESID 55 (A): HA 5.032 5.032 5.005 0.027 RESID 55 (A): C 172.957 172.957 174.638 -1.681 RESID 55 (A): CA 49.477 49.477 50.527 -1.050 RESID 55 (A): H 8.927 8.927 8.281 0.646 RESID 56 (Y): N 115.049 115.049 119.988 -4.939 RESID 56 (Y): HA 5.602 5.602 5.610 -0.008 RESID 56 (Y): C 175.162 175.162 174.255 0.907 RESID 56 (Y): CA 55.444 55.444 56.348 -0.904 RESID 56 (Y): CB 42.189 42.189 41.792 0.397 RESID 56 (Y): H 9.020 9.020 9.203 -0.183 RESID 57 (L): N 122.745 122.745 124.106 -1.361 RESID 57 (L): HA 4.713 4.713 4.892 -0.179 RESID 57 (L): C 172.371 172.371 174.581 -2.210 RESID 57 (L): CA 54.712 54.712 53.633 1.079 RESID 57 (L): CB 46.754 46.754 46.066 0.688 RESID 57 (L): H 8.706 8.706 8.607 0.099 RESID 58 (K): N 125.469 125.469 125.823 -0.354 RESID 58 (K): HA 4.467 4.467 4.636 -0.169 RESID 58 (K): C 175.152 175.152 174.013 1.139 RESID 58 (K): CA 54.494 54.494 54.385 0.109 RESID 58 (K): CB 36.479 36.479 35.136 1.343 RESID 58 (K): H 7.948 7.948 8.905 -0.957 RESID 59 (Y): N 126.261 126.261 120.906 5.355 RESID 59 (Y): HA 5.003 5.003 4.658 0.345 RESID 59 (Y): C 176.020 176.020 174.204 1.816 RESID 59 (Y): CA 57.992 57.992 55.279 2.712 RESID 59 (Y): CB 41.715 41.715 40.541 1.173 RESID 59 (Y): H 8.957 8.957 7.818 1.139 RESID 60 (E): N 120.342 120.342 122.873 -2.531 RESID 60 (E): HA 3.839 3.839 4.540 -0.701 RESID 60 (E): C 175.346 175.346 175.635 -0.289 RESID 60 (E): CA 59.057 59.057 56.060 2.997 RESID 60 (E): CB 30.653 30.653 30.000 0.653 RESID 60 (E): H 8.845 8.845 8.746 0.099 RESID 61 (D): N 116.193 116.193 123.629 -7.436 RESID 61 (D): HA 4.915 4.915 4.616 0.299 RESID 61 (D): C 176.659 176.659 175.546 1.113 RESID 61 (D): CA 51.856 51.856 54.609 -2.753 RESID 61 (D): CB 43.726 43.726 41.946 1.780 RESID 61 (D): H 7.922 7.922 8.133 -0.211 RESID 62 (Q): N 125.812 125.812 123.038 2.774 RESID 62 (Q): HA 4.221 4.221 4.134 0.087 RESID 62 (Q): C 178.430 178.430 177.379 1.051 RESID 62 (Q): CA 58.449 58.449 58.983 -0.534 RESID 62 (Q): CB 28.076 28.076 28.930 -0.854 RESID 62 (Q): H 8.964 8.964 8.689 0.275 RESID 63 (R): N 120.943 120.943 119.678 1.265 RESID 63 (R): HA 3.979 3.979 4.026 -0.046 RESID 63 (R): C 179.350 179.350 178.827 0.523 RESID 63 (R): CA 59.398 59.398 59.639 -0.241 RESID 63 (R): CB 29.466 29.466 30.036 -0.570 RESID 63 (R): H 8.965 8.965 8.601 0.364 RESID 64 (S): N 115.358 115.358 114.502 0.856 RESID 64 (S): HA 3.898 3.898 4.076 -0.178 RESID 64 (S): C 174.444 174.444 175.926 -1.482 RESID 64 (S): CA 62.459 62.459 62.077 0.382 RESID 64 (S): CB 62.040 62.040 62.419 -0.379 RESID 64 (S): H 8.065 8.065 9.379 -1.314 RESID 65 (T): N 113.614 113.614 115.921 -2.307 RESID 65 (T): HA 3.751 3.751 4.605 -0.854 RESID 65 (T): C 175.357 175.357 177.086 -1.729 RESID 65 (T): CA 66.292 66.292 65.246 1.046 RESID 65 (T): CB 68.457 68.457 68.749 -0.292 RESID 65 (T): H 7.484 7.484 7.718 -0.234 RESID 66 (I): N 120.736 120.736 122.699 -1.963 RESID 66 (I): HA 3.653 3.653 3.917 -0.264 RESID 66 (I): C 177.518 177.518 177.246 0.272 RESID 66 (I): CA 64.014 64.014 64.645 -0.631 RESID 66 (I): CB 42.194 42.194 37.764 4.430 RESID 66 (I): H 6.976 6.976 7.493 -0.517 RESID 67 (L): N 117.584 117.584 122.334 -4.750 RESID 67 (L): HA 3.921 3.921 3.895 0.026 RESID 67 (L): C 179.650 179.650 177.725 1.925 RESID 67 (L): CA 57.452 57.452 58.096 -0.644 RESID 67 (L): CB 42.172 42.172 41.303 0.869 RESID 67 (L): H 7.006 7.006 8.143 -1.137 RESID 68 (A): N 121.025 121.025 120.277 0.748 RESID 68 (A): HA 3.285 3.285 3.836 -0.551 RESID 68 (A): C 179.216 179.216 179.763 -0.547 RESID 68 (A): CA 55.564 55.564 55.097 0.467 RESID 68 (A): CB 18.852 18.852 18.276 0.576 RESID 68 (A): H 8.121 8.121 8.237 -0.116 RESID 69 (V): N 117.799 117.799 118.728 -0.929 RESID 69 (V): HA 3.243 3.243 3.662 -0.419 RESID 69 (V): C 178.541 178.541 177.900 0.641 RESID 69 (V): CA 67.237 67.237 67.662 -0.425 RESID 69 (V): CB 31.679 31.679 31.877 -0.198 RESID 69 (V): H 8.012 8.012 7.606 0.406 RESID 70 (D): N 117.013 117.013 118.701 -1.688 RESID 70 (D): HA 4.339 4.339 4.348 -0.009 RESID 70 (D): C 178.330 178.330 178.358 -0.028 RESID 70 (D): CA 57.131 57.131 57.072 0.059 RESID 70 (D): CB 40.465 40.465 40.945 -0.480 RESID 70 (D): H 8.216 8.216 8.243 -0.027 RESID 71 (N): N 112.777 112.777 117.063 -4.286 RESID 71 (N): HA 4.587 4.587 4.653 -0.066 RESID 71 (N): C 176.314 176.314 177.289 -0.975 RESID 71 (N): CA 55.474 55.474 55.565 -0.091 RESID 71 (N): CB 40.592 40.592 39.147 1.445 RESID 71 (N): H 7.582 7.582 8.272 -0.690 RESID 72 (L): N 116.551 116.551 118.255 -1.704 RESID 72 (L): HA 4.494 4.494 4.386 0.108 RESID 72 (L): C 177.500 177.500 176.664 0.836 RESID 72 (L): CA 54.590 54.590 54.845 -0.255 RESID 72 (L): CB 42.862 42.862 42.345 0.517 RESID 72 (L): H 8.201 8.201 7.857 0.344 RESID 73 (N): N 118.974 118.974 119.094 -0.120 RESID 73 (N): HA 4.392 4.392 4.630 -0.238 RESID 73 (N): C 177.151 177.151 176.677 0.474 RESID 73 (N): CA 56.276 56.276 55.451 0.825 RESID 73 (N): CB 38.853 38.853 38.139 0.714 RESID 73 (N): H 7.406 7.406 7.991 -0.585 RESID 74 (G): N 116.478 116.478 114.559 1.919 RESID 74 (G): C 172.756 172.756 173.855 -1.099 RESID 74 (G): CA 45.662 45.662 45.257 0.405 RESID 74 (G): H 9.106 9.106 9.019 0.087 RESID 75 (F): N 123.853 123.853 121.810 2.043 RESID 75 (F): HA 4.328 4.328 4.435 -0.107 RESID 75 (F): C 175.065 175.065 174.868 0.197 RESID 75 (F): CA 58.371 58.371 58.325 0.046 RESID 75 (F): CB 40.947 40.947 40.320 0.627 RESID 75 (F): H 8.074 8.074 7.933 0.141 RESID 76 (K): N 126.700 126.700 127.578 -0.878 RESID 76 (K): HA 4.536 4.536 4.755 -0.219 RESID 76 (K): C 175.395 175.395 175.873 -0.478 RESID 76 (K): CA 56.227 56.227 55.397 0.830 RESID 76 (K): CB 32.969 32.969 31.666 1.303 RESID 76 (K): H 7.766 7.766 7.935 -0.169 RESID 77 (I): N 120.686 120.686 126.202 -5.516 RESID 77 (I): HA 4.231 4.231 4.295 -0.064 RESID 77 (I): C 177.605 177.605 176.657 0.948 RESID 77 (I): CA 59.981 59.981 59.726 0.255 RESID 77 (I): CB 40.409 40.409 37.644 2.765 RESID 77 (I): H 8.005 8.005 9.002 -0.997 RESID 78 (G): N 118.352 118.352 116.324 2.028 RESID 78 (G): C 175.639 175.639 175.250 0.389 RESID 78 (G): CA 47.227 47.227 45.495 1.732 RESID 78 (G): H 9.800 9.800 9.183 0.617 RESID 79 (G): N 104.167 104.167 103.979 0.188 RESID 79 (G): C 173.371 173.371 174.486 -1.115 RESID 79 (G): CA 45.037 45.037 44.720 0.317 RESID 79 (G): H 8.795 8.795 8.306 0.489 RESID 80 (R): N 119.090 119.090 121.674 -2.584 RESID 80 (R): HA 4.590 4.590 4.621 -0.031 RESID 80 (R): C 174.563 174.563 174.618 -0.055 RESID 80 (R): CA 54.615 54.615 54.094 0.521 RESID 80 (R): CB 33.487 33.487 31.943 1.544 RESID 80 (R): H 7.281 7.281 7.529 -0.248 RESID 81 (A): N 126.039 126.039 125.607 0.432 RESID 81 (A): HA 4.216 4.216 5.151 -0.935 RESID 81 (A): C 177.149 177.149 177.012 0.137 RESID 81 (A): CA 51.081 51.081 50.955 0.127 RESID 81 (A): CB 19.226 19.226 19.859 -0.633 RESID 81 (A): H 8.651 8.651 8.444 0.207 RESID 82 (L): N 125.451 125.451 124.983 0.468 RESID 82 (L): HA 4.390 4.390 4.492 -0.102 RESID 82 (L): C 177.498 177.498 176.415 1.083 RESID 82 (L): CA 56.065 56.065 54.311 1.754 RESID 82 (L): CB 43.267 43.267 43.137 0.130 RESID 82 (L): H 8.805 8.805 8.650 0.155 RESID 83 (K): N 123.253 123.253 125.145 -1.892 RESID 83 (K): C 174.892 174.892 174.608 0.284 RESID 83 (K): CA 54.892 54.892 55.392 -0.500 RESID 83 (K): H 7.768 7.768 8.735 -0.967 RESID 84 (I): N 125.577 125.577 126.770 -1.193 RESID 84 (I): HA 5.581 5.581 5.205 0.376 RESID 84 (I): C 174.901 174.901 175.831 -0.930 RESID 84 (I): CA 58.803 58.803 58.679 0.124 RESID 84 (I): CB 40.306 40.306 38.138 2.168 RESID 84 (I): H 8.616 8.616 8.580 0.036 RESID 85 (D): N 125.373 125.373 126.789 -1.416 RESID 85 (D): HA 4.909 4.909 5.013 -0.104 RESID 85 (D): C 174.826 174.826 174.440 0.386 RESID 85 (D): CA 52.372 52.372 52.448 -0.076 RESID 85 (D): CB 45.290 45.290 45.011 0.279 RESID 85 (D): H 8.907 8.907 9.067 -0.160 RESID 86 (H): N 121.396 121.396 119.070 2.326 RESID 86 (H): CA 57.540 57.540 55.567 1.973 RESID 86 (H): CB 30.985 30.985 32.051 -1.066 RESID 86 (H): H 8.970 8.970 8.672 0.298 RESID 87 (T): N 116.761 116.761 118.213 -1.452 RESID 87 (T): HA 4.652 4.652 4.674 -0.022 RESID 87 (T): C 171.272 171.272 172.892 -1.620 RESID 87 (T): CA 60.710 60.710 60.352 0.358 RESID 87 (T): CB 69.764 69.764 70.428 -0.664 RESID 87 (T): H 8.557 8.557 8.427 0.130 RESID 88 (F): N 120.343 120.343 121.706 -1.363 RESID 88 (F): HA 5.273 5.273 5.077 0.196 RESID 88 (F): C 174.288 174.288 173.387 0.901 RESID 88 (F): CA 55.959 55.959 56.226 -0.267 RESID 88 (F): CB 41.079 41.079 40.014 1.065 RESID 88 (F): H 8.114 8.114 8.296 -0.182 RESID 89 (Y): N 123.043 123.043 125.708 -2.665 RESID 89 (Y): HA 4.026 4.026 4.294 -0.268 RESID 89 (Y): C 173.155 173.155 174.015 -0.860 RESID 89 (Y): CA 57.493 57.493 56.970 0.523 RESID 89 (Y): CB 39.829 39.829 41.989 -2.160 RESID 89 (Y): H 8.176 8.176 7.968 0.208 RESID 90 (R): N 129.004 129.004 125.332 3.672 RESID 90 (R): HA 4.398 4.398 4.493 -0.095 RESID 90 (R): CA 51.548 51.548 52.527 -0.979 RESID 90 (R): CB 30.882 30.882 30.995 -0.113 RESID 90 (R): H 7.078 7.078 7.528 -0.450 RESID 91 (P): HA 4.155 4.155 4.371 -0.216 RESID 91 (P): C 176.340 176.340 175.896 0.444 RESID 91 (P): CA 62.454 62.454 63.040 -0.586 RESID 91 (P): CB 33.072 33.072 31.540 1.532 RESID 92 (K): N 119.682 119.682 124.232 -4.550 RESID 92 (K): CA 54.711 54.711 55.130 -0.419 RESID 92 (K): H 8.644 8.644 8.208 0.436 RESID 93 (R): C 178.899 178.899 177.687 1.212 RESID 93 (R): CA 59.125 59.125 57.948 1.177 RESID 94 (S): N 112.166 112.166 115.735 -3.569 RESID 94 (S): HA 4.176 4.176 4.307 -0.131 RESID 94 (S): C 175.776 175.776 175.015 0.761 RESID 94 (S): CA 60.031 60.031 61.033 -1.002 RESID 94 (S): CB 62.152 62.152 63.006 -0.854 RESID 94 (S): H 8.299 8.299 8.220 0.079 RESID 95 (L): N 122.179 122.179 120.409 1.770 RESID 95 (L): HA 4.651 4.651 4.853 -0.202 RESID 95 (L): C 175.381 175.381 176.823 -1.442 RESID 95 (L): CA 53.934 53.934 53.474 0.460 RESID 95 (L): CB 41.861 41.861 41.666 0.195 RESID 95 (L): H 7.159 7.159 7.388 -0.229 RESID 96 (Q): N 118.834 118.834 121.590 -2.756 RESID 96 (Q): HA 4.030 4.030 4.005 0.025 RESID 96 (Q): C 177.751 177.751 177.644 0.107 RESID 96 (Q): CA 60.705 60.705 59.488 1.217 RESID 96 (Q): CB 28.822 28.822 28.415 0.407 RESID 96 (Q): H 7.329 7.329 7.909 -0.580 RESID 97 (K): N 116.469 116.469 120.746 -4.277 RESID 97 (K): HA 4.060 4.060 4.096 -0.036 RESID 97 (K): C 179.164 179.164 179.207 -0.043 RESID 97 (K): CA 59.430 59.430 59.117 0.313 RESID 97 (K): CB 31.511 31.511 31.436 0.075 RESID 97 (K): H 8.614 8.614 8.764 -0.150 RESID 98 (Y): N 124.165 124.165 120.411 3.754 RESID 98 (Y): HA 4.079 4.079 4.166 -0.087 RESID 98 (Y): C 177.316 177.316 177.716 -0.400 RESID 98 (Y): CA 62.205 62.205 62.150 0.055 RESID 98 (Y): CB 37.162 37.162 38.323 -1.161 RESID 98 (Y): H 7.585 7.585 8.213 -0.628 RESID 99 (Y): N 117.955 117.955 120.191 -2.236 RESID 99 (Y): HA 5.078 5.078 4.167 0.911 RESID 99 (Y): C 180.957 180.957 178.036 2.921 RESID 99 (Y): CA 57.741 57.741 62.480 -4.739 RESID 99 (Y): CB 37.083 37.083 38.553 -1.470 RESID 99 (Y): H 8.660 8.660 8.873 -0.213 RESID 100 (E): N 118.796 118.796 118.968 -0.172 RESID 100 (E): HA 4.024 4.024 3.909 0.115 RESID 100 (E): C 178.571 178.571 178.947 -0.376 RESID 100 (E): CA 59.400 59.400 59.821 -0.420 RESID 100 (E): CB 29.660 29.660 29.462 0.198 RESID 100 (E): H 8.263 8.263 8.775 -0.512 RESID 101 (A): N 123.346 123.346 122.013 1.333 RESID 101 (A): HA 4.244 4.244 4.064 0.179 RESID 101 (A): C 181.331 181.331 179.852 1.479 RESID 101 (A): CA 54.851 54.851 55.082 -0.231 RESID 101 (A): CB 18.559 18.559 18.210 0.349 RESID 101 (A): H 7.966 7.966 7.879 0.087 RESID 102 (V): N 120.241 120.241 119.179 1.062 RESID 102 (V): HA 3.713 3.713 3.398 0.315 RESID 102 (V): C 176.967 176.967 177.682 -0.715 RESID 102 (V): CA 67.433 67.433 66.770 0.663 RESID 102 (V): CB 31.721 31.721 31.436 0.285 RESID 102 (V): H 8.331 8.331 7.767 0.564 RESID 103 (K): N 120.001 120.001 120.442 -0.441 RESID 103 (K): HA 3.859 3.859 3.902 -0.043 RESID 103 (K): C 178.500 178.500 178.992 -0.492 RESID 103 (K): CA 59.652 59.652 60.248 -0.596 RESID 103 (K): CB 32.040 32.040 32.421 -0.381 RESID 103 (K): H 8.201 8.201 8.261 -0.060 RESID 104 (E): N 116.335 116.335 117.921 -1.586 RESID 104 (E): HA 3.928 3.928 4.062 -0.134 RESID 104 (E): C 178.645 178.645 179.055 -0.410 RESID 104 (E): CA 59.110 59.110 59.157 -0.048 RESID 104 (E): CB 29.607 29.607 29.519 0.088 RESID 104 (E): H 7.909 7.909 8.406 -0.497 RESID 105 (E): N 119.210 119.210 121.230 -2.020 RESID 105 (E): HA 3.844 3.844 4.115 -0.271 RESID 105 (E): C 178.613 178.613 178.921 -0.308 RESID 105 (E): CA 58.162 58.162 58.931 -0.769 RESID 105 (E): CB 29.754 29.754 29.226 0.528 RESID 105 (E): H 7.257 7.257 7.924 -0.667 RESID 106 (L): N 117.408 117.408 119.650 -2.242 RESID 106 (L): HA 3.976 3.976 3.968 0.008 RESID 106 (L): C 178.646 178.646 178.949 -0.303 RESID 106 (L): CA 56.699 56.699 58.642 -1.943 RESID 106 (L): CB 40.455 40.455 41.722 -1.267 RESID 106 (L): H 8.169 8.169 8.180 -0.011 RESID 107 (D): N 119.073 119.073 118.580 0.493 RESID 107 (D): HA 4.521 4.521 4.296 0.225 RESID 107 (D): C 177.069 177.069 177.879 -0.810 RESID 107 (D): CA 55.099 55.099 57.573 -2.474 RESID 107 (D): CB 40.670 40.670 41.066 -0.396 RESID 107 (D): H 8.003 8.003 8.079 -0.076 RESID 108 (R): N 120.705 120.705 119.390 1.315 RESID 108 (R): HA 4.067 4.067 4.159 -0.092 RESID 108 (R): C 176.990 176.990 177.853 -0.863 RESID 108 (R): CA 57.517 57.517 58.107 -0.590 RESID 108 (R): CB 30.407 30.407 30.041 0.365 RESID 108 (R): H 7.603 7.603 7.834 -0.231 RESID 109 (D): N 120.246 120.246 118.785 1.461 RESID 109 (D): HA 4.521 4.521 4.479 0.042 RESID 109 (D): C 176.630 176.630 177.740 -1.110 RESID 109 (D): CA 55.028 55.028 56.640 -1.612 RESID 109 (D): CB 40.936 40.936 41.566 -0.630 RESID 109 (D): H 8.226 8.226 7.755 0.471 RESID 110 (I): N 120.386 120.386 118.993 1.393 RESID 110 (I): HA 3.987 3.987 3.819 0.168 RESID 110 (I): C 176.996 176.996 178.200 -1.204 RESID 110 (I): CA 62.241 62.241 64.208 -1.967 RESID 110 (I): CB 38.359 38.359 38.964 -0.605 RESID 110 (I): H 7.863 7.863 7.915 -0.052 RESID 111 (V): N 122.548 122.548 116.331 6.217 RESID 111 (V): HA 3.946 3.946 3.562 0.384 RESID 111 (V): C 176.938 176.938 176.200 0.738 RESID 111 (V): CA 63.499 63.499 65.465 -1.966 RESID 111 (V): CB 32.223 32.223 30.293 1.930 RESID 111 (V): H 8.016 8.016 8.647 -0.631 RESID 112 (S): N 117.984 117.984 113.151 4.833 RESID 112 (S): HA 4.317 4.317 4.422 -0.105 RESID 112 (S): C 175.154 175.154 174.141 1.013 RESID 112 (S): CA 59.025 59.025 59.091 -0.066 RESID 112 (S): CB 63.419 63.419 65.029 -1.610 RESID 112 (S): H 8.187 8.187 8.259 -0.072 RESID 113 (K): N 122.727 122.727 121.854 0.873 RESID 113 (K): HA 4.209 4.209 4.028 0.181 RESID 113 (K): C 176.713 176.713 176.065 0.648 RESID 113 (K): CA 56.844 56.844 57.135 -0.290 RESID 113 (K): CB 32.794 32.794 30.869 1.925 RESID 113 (K): H 8.152 8.152 8.260 -0.108 RESID 114 (N): N 118.886 118.886 117.817 1.069 RESID 114 (N): C 175.227 175.227 174.557 0.670 RESID 114 (N): CA 53.549 53.549 53.581 -0.032 RESID 114 (N): H 8.261 8.261 8.409 -0.148 RESID 115 (N): N 119.345 119.345 120.059 -0.714 RESID 115 (N): C 174.896 174.896 175.056 -0.160 RESID 115 (N): CA 53.476 53.476 53.896 -0.420 RESID 115 (N): H 8.257 8.257 8.746 -0.489 RESID 116 (A): N 123.669 123.669 127.509 -3.840 RESID 116 (A): HA 4.254 4.254 4.258 -0.004 RESID 116 (A): C 177.567 177.567 178.056 -0.489 RESID 116 (A): CA 52.678 52.678 54.042 -1.364 RESID 116 (A): CB 19.243 19.243 19.479 -0.236 RESID 116 (A): H 8.094 8.094 8.150 -0.056 RESID 117 (E): N 120.083 120.083 117.249 2.834 RESID 117 (E): C 175.564 175.564 176.773 -1.209 RESID 117 (E): CA 56.602 56.602 56.030 0.572 RESID 117 (E): H 8.221 8.221 8.514 -0.293 N HA C CA CB H RESID 3 (M): -0.181 0.028 -0.534 -1.840 0.059 -0.112 RESID 4 (G): 4.206 ----- -0.992 -0.884 ----- -0.243 RESID 5 (N): -0.041 0.131 -1.874 -2.967 0.087 0.529 RESID 6 (E): 1.350 0.068 -1.602 -0.856 -0.244 0.967 RESID 7 (Y): 0.362 -0.170 1.139 1.685 1.289 0.461 RESID 8 (K): -2.803 -0.436 -0.387 0.051 1.105 -0.312 RESID 9 (D): -4.527 -0.038 -0.833 -0.247 -0.243 -0.267 RESID 10 (N): 1.832 -0.008 0.305 -0.637 0.048 -0.175 RESID 11 (A): -1.425 0.348 ----- 1.029 1.186 0.669 RESID 12 (Y): ----- -0.324 2.384 0.486 0.145 ----- RESID 13 (I): -3.351 -0.104 0.279 1.349 -1.576 0.381 RESID 14 (Y): -2.237 -0.062 -1.051 -1.178 0.339 0.580 RESID 15 (I): 0.184 -0.762 -1.853 0.118 -0.957 0.100 RESID 16 (G): -0.575 ----- -0.149 -0.733 ----- 1.405 RESID 17 (N): -3.528 -0.198 -0.676 -0.802 -0.317 0.132 RESID 18 (L): -8.842 -0.521 1.094 -0.009 -1.130 -0.384 RESID 19 (N): 4.488 -0.377 1.197 1.452 -1.171 0.165 RESID 20 (R): 6.163 -0.247 -0.957 -0.196 -0.562 0.224 RESID 21 (E): 0.639 -0.087 0.992 0.733 1.131 0.666 RESID 22 (L): -5.659 0.117 2.803 1.215 -1.292 -0.345 RESID 23 (T): -1.321 -0.432 -0.521 0.522 0.166 -0.406 RESID 24 (E): -1.268 -0.543 -0.310 2.953 -1.513 0.613 RESID 25 (G): -3.582 ----- -0.317 0.307 ----- 0.662 RESID 26 (D): -0.299 0.131 -0.670 -0.820 0.975 0.259 RESID 27 (I): -1.536 -0.216 0.238 0.168 -0.341 0.616 RESID 28 (L): -0.208 -0.177 0.433 0.646 -0.210 0.143 RESID 29 (T): 3.893 -0.131 0.197 0.379 -0.162 0.663 RESID 30 (V): 0.200 0.056 0.711 0.368 1.313 0.281 RESID 31 (F): -4.733 -0.019 2.600 1.714 -0.731 0.342 RESID 32 (S): 4.105 0.919 -2.817 0.245 0.125 0.042 RESID 33 (E): -2.177 -0.186 -0.690 0.269 0.384 -0.749 RESID 34 (Y): -6.692 -0.063 -2.202 0.734 1.372 -0.865 RESID 35 (G): -0.719 ----- -2.687 0.158 ----- -0.616 RESID 36 (V): 0.905 -0.134 ----- 0.504 -1.510 0.863 RESID 37 (P): ----- -0.280 0.228 -0.052 0.238 ----- RESID 38 (V): -9.535 0.094 -0.766 0.360 -0.387 0.863 RESID 39 (D): -2.319 0.067 -0.088 -0.413 1.051 -0.640 RESID 40 (V): -1.819 0.269 -2.883 0.349 -0.206 -0.582 RESID 41 (I): -3.370 0.467 1.539 1.490 ----- -0.290 RESID 42 (L): 0.711 -0.588 -0.635 0.234 -2.997 -0.063 RESID 43 (S): 2.028 -0.673 -0.072 1.456 -1.512 -0.495 RESID 44 (R): 3.084 -0.303 -0.685 -0.534 0.296 -0.261 RESID 45 (D): -0.389 -0.482 0.363 0.668 0.391 -0.394 RESID 46 (E): 1.345 -0.387 -1.613 0.536 -0.087 0.120 RESID 47 (N): -2.513 0.273 -0.019 -0.684 1.128 0.391 RESID 48 (T): -4.825 -0.068 1.713 -0.980 0.788 -0.308 RESID 49 (G): 0.128 ----- -0.326 1.046 ----- 0.482 RESID 50 (E): -0.229 -0.552 1.031 1.903 -1.069 0.034 RESID 51 (S): 0.466 -0.406 1.301 -0.136 0.905 0.039 RESID 52 (Q): -4.677 0.247 1.340 -0.180 0.586 0.517 RESID 53 (G): 0.956 ----- -1.401 1.942 ----- 1.476 RESID 54 (F): -8.131 0.397 -2.267 1.112 0.300 -0.692 RESID 55 (A): -3.392 0.027 -1.681 -1.050 ----- 0.646 RESID 56 (Y): -4.939 -0.008 0.907 -0.904 0.397 -0.183 RESID 57 (L): -1.361 -0.179 -2.210 1.079 0.688 0.099 RESID 58 (K): -0.354 -0.169 1.139 0.109 1.343 -0.957 RESID 59 (Y): 5.355 0.345 1.816 2.712 1.173 1.139 RESID 60 (E): -2.531 -0.701 -0.289 2.997 0.653 0.099 RESID 61 (D): -7.436 0.299 1.113 -2.753 1.780 -0.211 RESID 62 (Q): 2.774 0.087 1.051 -0.534 -0.854 0.275 RESID 63 (R): 1.265 -0.046 0.523 -0.241 -0.570 0.364 RESID 64 (S): 0.856 -0.178 -1.482 0.382 -0.379 -1.314 RESID 65 (T): -2.307 -0.854 -1.729 1.046 -0.292 -0.234 RESID 66 (I): -1.963 -0.264 0.272 -0.631 4.430 -0.517 RESID 67 (L): -4.750 0.026 1.925 -0.644 0.869 -1.137 RESID 68 (A): 0.748 -0.551 -0.547 0.467 0.576 -0.116 RESID 69 (V): -0.929 -0.419 0.641 -0.425 -0.198 0.406 RESID 70 (D): -1.688 -0.009 -0.028 0.059 -0.480 -0.027 RESID 71 (N): -4.286 -0.066 -0.975 -0.091 1.445 -0.690 RESID 72 (L): -1.704 0.108 0.836 -0.255 0.517 0.344 RESID 73 (N): -0.120 -0.238 0.474 0.825 0.714 -0.585 RESID 74 (G): 1.919 ----- -1.099 0.405 ----- 0.087 RESID 75 (F): 2.043 -0.107 0.197 0.046 0.627 0.141 RESID 76 (K): -0.878 -0.219 -0.478 0.830 1.303 -0.169 RESID 77 (I): -5.516 -0.064 0.948 0.255 2.765 -0.997 RESID 78 (G): 2.028 ----- 0.389 1.732 ----- 0.617 RESID 79 (G): 0.188 ----- -1.115 0.317 ----- 0.489 RESID 80 (R): -2.584 -0.031 -0.055 0.521 1.544 -0.248 RESID 81 (A): 0.432 -0.935 0.137 0.127 -0.633 0.207 RESID 82 (L): 0.468 -0.102 1.083 1.754 0.130 0.155 RESID 83 (K): -1.892 ----- 0.284 -0.500 ----- -0.967 RESID 84 (I): -1.193 0.376 -0.930 0.124 2.168 0.036 RESID 85 (D): -1.416 -0.104 0.386 -0.076 0.279 -0.160 RESID 86 (H): 2.326 ----- ----- 1.973 -1.066 0.298 RESID 87 (T): -1.452 -0.022 -1.620 0.358 -0.664 0.130 RESID 88 (F): -1.363 0.196 0.901 -0.267 1.065 -0.182 RESID 89 (Y): -2.665 -0.268 -0.860 0.523 -2.160 0.208 RESID 90 (R): 3.672 -0.095 ----- -0.979 -0.113 -0.450 RESID 91 (P): ----- -0.216 0.444 -0.586 1.532 ----- RESID 92 (K): -4.550 ----- ----- -0.419 ----- 0.436 RESID 93 (R): ----- ----- 1.212 1.177 ----- ----- RESID 94 (S): -3.569 -0.131 0.761 -1.002 -0.854 0.079 RESID 95 (L): 1.770 -0.202 -1.442 0.460 0.195 -0.229 RESID 96 (Q): -2.756 0.025 0.107 1.217 0.407 -0.580 RESID 97 (K): -4.277 -0.036 -0.043 0.313 0.075 -0.150 RESID 98 (Y): 3.754 -0.087 -0.400 0.055 -1.161 -0.628 RESID 99 (Y): -2.236 0.911 2.921 -4.739 -1.470 -0.213 RESID 100 (E): -0.172 0.115 -0.376 -0.420 0.198 -0.512 RESID 101 (A): 1.333 0.179 1.479 -0.231 0.349 0.087 RESID 102 (V): 1.062 0.315 -0.715 0.663 0.285 0.564 RESID 103 (K): -0.441 -0.043 -0.492 -0.596 -0.381 -0.060 RESID 104 (E): -1.586 -0.134 -0.410 -0.048 0.088 -0.497 RESID 105 (E): -2.020 -0.271 -0.308 -0.769 0.528 -0.667 RESID 106 (L): -2.242 0.008 -0.303 -1.943 -1.267 -0.011 RESID 107 (D): 0.493 0.225 -0.810 -2.474 -0.396 -0.076 RESID 108 (R): 1.315 -0.092 -0.863 -0.590 0.365 -0.231 RESID 109 (D): 1.461 0.042 -1.110 -1.612 -0.630 0.471 RESID 110 (I): 1.393 0.168 -1.204 -1.967 -0.605 -0.052 RESID 111 (V): 6.217 0.384 0.738 -1.966 1.930 -0.631 RESID 112 (S): 4.833 -0.105 1.013 -0.066 -1.610 -0.072 RESID 113 (K): 0.873 0.181 0.648 -0.290 1.925 -0.108 RESID 114 (N): 1.069 ----- 0.670 -0.032 ----- -0.148 RESID 115 (N): -0.714 ----- -0.160 -0.420 ----- -0.489 RESID 116 (A): -3.840 -0.004 -0.489 -1.364 -0.236 -0.056 RESID 117 (E): 2.834 ----- -1.209 0.572 ----- -0.293 DATA CS_STAT_INFO N RMS: 3.139 ppm Count: 111 Average Difference: 0.803 +/- 3.048 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 118 Average Difference: 0.048 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.178 ppm Count: 111 Average Difference: 0.099 +/- 1.179 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 116 Average Difference: -0.066 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.102 ppm Count: 99 Average Difference: -0.123 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 111 Average Difference: 0.009 +/- 0.516 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.286 4.286 4.586 -0.300 RESID 2 (A): C 177.853 177.853 177.476 0.377 RESID 2 (A): CA 52.661 52.661 51.729 0.932 RESID 2 (A): CB 19.308 19.308 20.427 -1.119 RESID 3 (M): N 119.404 119.404 120.430 -1.026 RESID 3 (M): HA 4.435 4.435 4.294 0.141 RESID 3 (M): C 176.731 176.731 177.218 -0.487 RESID 3 (M): CA 55.503 55.503 56.732 -1.229 RESID 3 (M): CB 32.795 32.795 32.982 -0.187 RESID 3 (M): H 8.530 8.530 8.861 -0.331 RESID 4 (G): N 109.968 109.968 104.992 4.976 RESID 4 (G): C 174.057 174.057 173.325 0.732 RESID 4 (G): CA 45.363 45.363 44.646 0.717 RESID 4 (G): H 8.414 8.414 8.055 0.359 RESID 5 (N): N 118.659 118.659 118.938 -0.279 RESID 5 (N): HA 4.606 4.606 4.268 0.338 RESID 5 (N): C 175.443 175.443 175.608 -0.165 RESID 5 (N): CA 53.530 53.530 54.681 -1.151 RESID 5 (N): CB 38.876 38.876 38.164 0.712 RESID 5 (N): H 8.326 8.326 8.308 0.018 RESID 6 (E): N 120.909 120.909 116.577 4.332 RESID 6 (E): HA 4.097 4.097 4.227 -0.130 RESID 6 (E): C 176.261 176.261 175.392 0.869 RESID 6 (E): CA 57.171 57.171 55.682 1.488 RESID 6 (E): CB 29.715 29.715 30.283 -0.568 RESID 6 (E): H 8.633 8.633 8.225 0.408 RESID 7 (Y): N 120.283 120.283 116.757 3.526 RESID 7 (Y): HA 4.440 4.440 4.203 0.237 RESID 7 (Y): C 175.789 175.789 174.963 0.826 RESID 7 (Y): CA 58.061 58.061 59.027 -0.966 RESID 7 (Y): CB 38.193 38.193 37.319 0.874 RESID 7 (Y): H 8.069 8.069 7.414 0.655 RESID 8 (K): N 121.780 121.780 119.886 1.894 RESID 8 (K): HA 4.107 4.107 4.693 -0.586 RESID 8 (K): C 175.970 175.970 176.363 -0.393 RESID 8 (K): CA 56.550 56.550 54.826 1.724 RESID 8 (K): CB 33.141 33.141 35.501 -2.360 RESID 8 (K): H 7.868 7.868 8.396 -0.528 RESID 9 (D): N 119.825 119.825 122.055 -2.230 RESID 9 (D): HA 4.577 4.577 4.388 0.189 RESID 9 (D): C 175.979 175.979 176.780 -0.801 RESID 9 (D): CA 54.608 54.608 57.041 -2.433 RESID 9 (D): CB 41.455 41.455 40.911 0.544 RESID 9 (D): H 8.164 8.164 8.824 -0.660 RESID 10 (N): N 119.410 119.410 116.250 3.160 RESID 10 (N): HA 4.935 4.935 4.704 0.231 RESID 10 (N): C 174.654 174.654 174.976 -0.322 RESID 10 (N): CA 52.792 52.792 53.541 -0.749 RESID 10 (N): CB 38.554 38.554 37.831 0.723 RESID 10 (N): H 8.284 8.284 8.255 0.029 RESID 11 (A): N 122.716 122.716 123.005 -0.289 RESID 11 (A): HA 4.521 4.521 4.417 0.104 RESID 11 (A): CA 53.148 53.148 52.730 0.418 RESID 11 (A): CB 19.223 19.223 18.496 0.727 RESID 11 (A): H 8.260 8.260 7.128 1.132 RESID 12 (Y): HA 4.943 4.943 4.660 0.283 RESID 12 (Y): C 177.075 177.075 172.451 4.624 RESID 12 (Y): CA 57.314 57.314 55.316 1.998 RESID 12 (Y): CB 42.614 42.614 40.210 2.404 RESID 13 (I): N 114.211 114.211 114.492 -0.281 RESID 13 (I): HA 4.981 4.981 4.728 0.253 RESID 13 (I): C 174.500 174.500 173.749 0.751 RESID 13 (I): CA 60.380 60.380 58.537 1.843 RESID 13 (I): CB 39.792 39.792 41.415 -1.623 RESID 13 (I): H 9.358 9.358 8.561 0.797 RESID 14 (Y): N 124.891 124.891 126.051 -1.160 RESID 14 (Y): HA 4.579 4.579 4.884 -0.305 RESID 14 (Y): C 173.192 173.192 173.834 -0.642 RESID 14 (Y): CA 56.202 56.202 56.781 -0.578 RESID 14 (Y): CB 40.163 40.163 40.384 -0.221 RESID 14 (Y): H 9.163 9.163 8.801 0.362 RESID 15 (I): N 127.801 127.801 126.917 0.884 RESID 15 (I): HA 4.210 4.210 5.080 -0.870 RESID 15 (I): C 173.823 173.823 175.743 -1.920 RESID 15 (I): CA 59.616 59.616 59.065 0.551 RESID 15 (I): CB 39.735 39.735 40.632 -0.897 RESID 15 (I): H 8.569 8.569 8.534 0.035 RESID 16 (G): N 112.441 112.441 112.387 0.054 RESID 16 (G): C 173.159 173.159 173.880 -0.721 RESID 16 (G): CA 43.244 43.244 42.848 0.396 RESID 16 (G): H 9.354 9.354 8.312 1.042 RESID 17 (N): N 114.797 114.797 120.029 -5.232 RESID 17 (N): HA 4.347 4.347 4.842 -0.495 RESID 17 (N): C 174.834 174.834 175.178 -0.344 RESID 17 (N): CA 53.214 53.214 54.264 -1.050 RESID 17 (N): CB 37.826 37.826 37.931 -0.105 RESID 17 (N): H 8.552 8.552 8.527 0.025 RESID 18 (L): N 114.526 114.526 125.498 -10.972 RESID 18 (L): HA 3.994 3.994 4.587 -0.593 RESID 18 (L): C 177.948 177.948 175.630 2.318 RESID 18 (L): CA 53.772 53.772 53.401 0.371 RESID 18 (L): CB 42.385 42.385 44.634 -2.249 RESID 18 (L): H 7.743 7.743 8.318 -0.575 RESID 19 (N): N 122.718 122.718 117.376 5.342 RESID 19 (N): HA 4.302 4.302 4.759 -0.457 RESID 19 (N): C 178.040 178.040 177.116 0.924 RESID 19 (N): CA 54.421 54.421 52.412 2.009 RESID 19 (N): CB 38.580 38.580 39.910 -1.330 RESID 19 (N): H 8.758 8.758 8.638 0.120 RESID 20 (R): N 128.821 128.821 124.675 4.146 RESID 20 (R): HA 3.790 3.790 4.116 -0.326 RESID 20 (R): C 175.566 175.566 176.685 -1.119 RESID 20 (R): CA 58.775 58.775 58.400 0.375 RESID 20 (R): CB 29.642 29.642 29.538 0.104 RESID 20 (R): H 8.997 8.997 8.826 0.171 RESID 21 (E): N 117.438 117.438 117.578 -0.140 RESID 21 (E): HA 4.214 4.214 4.378 -0.164 RESID 21 (E): C 177.076 177.076 176.117 0.959 RESID 21 (E): CA 56.677 56.677 55.822 0.855 RESID 21 (E): CB 30.451 30.451 30.081 0.370 RESID 21 (E): H 9.043 9.043 8.535 0.508 RESID 22 (L): N 116.311 116.311 123.712 -7.401 RESID 22 (L): HA 4.491 4.491 4.416 0.075 RESID 22 (L): C 178.389 178.389 175.783 2.606 RESID 22 (L): CA 55.496 55.496 54.421 1.075 RESID 22 (L): CB 42.148 42.148 42.472 -0.325 RESID 22 (L): H 7.183 7.183 7.605 -0.422 RESID 23 (T): N 113.850 113.850 119.230 -5.380 RESID 23 (T): HA 4.289 4.289 4.582 -0.293 RESID 23 (T): C 175.229 175.229 175.338 -0.109 RESID 23 (T): CA 59.895 59.895 60.000 -0.105 RESID 23 (T): CB 71.989 71.989 71.051 0.938 RESID 23 (T): H 8.743 8.743 8.160 0.583 RESID 24 (E): N 119.724 119.724 119.850 -0.126 RESID 24 (E): HA 3.591 3.591 4.125 -0.534 RESID 24 (E): C 178.597 178.597 178.564 0.033 RESID 24 (E): CA 63.490 63.490 59.296 4.194 RESID 24 (E): CB 27.433 27.433 29.157 -1.724 RESID 24 (E): H 9.641 9.641 8.922 0.719 RESID 25 (G): N 104.430 104.430 108.446 -4.016 RESID 25 (G): C 175.425 175.425 175.762 -0.337 RESID 25 (G): CA 47.334 47.334 46.917 0.416 RESID 25 (G): H 8.423 8.423 7.835 0.588 RESID 26 (D): N 123.128 123.128 123.553 -0.425 RESID 26 (D): HA 4.530 4.530 4.388 0.142 RESID 26 (D): C 177.878 177.878 178.620 -0.742 RESID 26 (D): CA 57.429 57.429 58.268 -0.839 RESID 26 (D): CB 41.612 41.612 40.681 0.930 RESID 26 (D): H 7.859 7.859 7.638 0.221 RESID 27 (I): N 118.864 118.864 120.429 -1.565 RESID 27 (I): HA 3.534 3.534 3.672 -0.138 RESID 27 (I): C 178.225 178.225 178.071 0.154 RESID 27 (I): CA 65.627 65.627 65.414 0.213 RESID 27 (I): CB 37.614 37.614 38.028 -0.414 RESID 27 (I): H 8.055 8.055 7.640 0.415 RESID 28 (L): N 119.416 119.416 119.588 -0.172 RESID 28 (L): HA 3.861 3.861 4.152 -0.291 RESID 28 (L): C 179.884 179.884 179.720 0.164 RESID 28 (L): CA 58.758 58.758 58.117 0.641 RESID 28 (L): CB 41.137 41.137 41.454 -0.317 RESID 28 (L): H 8.423 8.423 8.529 -0.106 RESID 29 (T): N 119.586 119.586 116.350 3.236 RESID 29 (T): HA 3.790 3.790 3.840 -0.050 RESID 29 (T): C 176.530 176.530 176.204 0.326 RESID 29 (T): CA 67.322 67.322 67.041 0.281 RESID 29 (T): CB 68.372 68.372 68.732 -0.360 RESID 29 (T): H 8.552 8.552 8.104 0.448 RESID 30 (V): N 119.948 119.948 120.640 -0.692 RESID 30 (V): HA 3.601 3.601 3.519 0.082 RESID 30 (V): C 178.670 178.670 177.747 0.923 RESID 30 (V): CA 66.081 66.081 65.914 0.167 RESID 30 (V): CB 32.993 32.993 31.052 1.941 RESID 30 (V): H 7.959 7.959 7.774 0.185 RESID 31 (F): N 113.636 113.636 117.794 -4.158 RESID 31 (F): HA 4.006 4.006 4.328 -0.322 RESID 31 (F): C 180.133 180.133 177.712 2.421 RESID 31 (F): CA 62.266 62.266 60.879 1.387 RESID 31 (F): CB 37.711 37.711 38.201 -0.490 RESID 31 (F): H 8.726 8.726 7.914 0.812 RESID 32 (S): N 119.746 119.746 114.435 5.311 RESID 32 (S): HA 5.107 5.107 4.252 0.855 RESID 32 (S): C 173.450 173.450 175.687 -2.237 RESID 32 (S): CA 61.440 61.440 61.279 0.161 RESID 32 (S): CB 62.690 62.690 62.535 0.155 RESID 32 (S): H 8.564 8.564 8.448 0.116 RESID 33 (E): N 118.689 118.689 121.145 -2.456 RESID 33 (E): HA 3.854 3.854 3.949 -0.095 RESID 33 (E): C 176.471 176.471 177.339 -0.868 RESID 33 (E): CA 57.997 57.997 58.585 -0.588 RESID 33 (E): CB 29.503 29.503 29.358 0.145 RESID 33 (E): H 6.733 6.733 7.421 -0.688 RESID 34 (Y): N 111.313 111.313 116.828 -5.515 RESID 34 (Y): HA 4.469 4.469 4.542 -0.073 RESID 34 (Y): C 174.351 174.351 175.939 -1.588 RESID 34 (Y): CA 57.940 57.940 57.935 0.005 RESID 34 (Y): CB 39.557 39.557 39.115 0.442 RESID 34 (Y): H 6.662 6.662 7.232 -0.570 RESID 35 (G): N 106.055 106.055 107.751 -1.696 RESID 35 (G): C 170.709 170.709 173.692 -2.983 RESID 35 (G): CA 45.230 45.230 45.183 0.047 RESID 35 (G): H 7.302 7.302 7.629 -0.327 RESID 36 (V): N 121.596 121.596 120.251 1.345 RESID 36 (V): HA 4.492 4.492 4.508 -0.016 RESID 36 (V): CA 59.912 59.912 59.050 0.862 RESID 36 (V): CB 33.632 33.632 34.220 -0.588 RESID 36 (V): H 8.595 8.595 7.950 0.645 RESID 37 (P): HA 4.499 4.499 4.804 -0.305 RESID 37 (P): C 176.150 176.150 175.380 0.770 RESID 37 (P): CA 62.320 62.320 62.256 0.064 RESID 37 (P): CB 31.945 31.945 31.454 0.491 RESID 38 (V): N 114.135 114.135 123.159 -9.024 RESID 38 (V): HA 4.436 4.436 4.543 -0.107 RESID 38 (V): C 175.124 175.124 175.129 -0.005 RESID 38 (V): CA 60.488 60.488 59.570 0.918 RESID 38 (V): CB 32.560 32.560 35.184 -2.624 RESID 38 (V): H 9.006 9.006 7.826 1.180 RESID 39 (D): N 118.095 118.095 122.440 -4.345 RESID 39 (D): HA 4.626 4.626 4.621 0.005 RESID 39 (D): C 174.577 174.577 175.226 -0.649 RESID 39 (D): CA 54.706 54.706 55.633 -0.927 RESID 39 (D): CB 43.495 43.495 41.090 2.405 RESID 39 (D): H 7.454 7.454 8.162 -0.708 RESID 40 (V): N 121.566 121.566 123.146 -1.580 RESID 40 (V): HA 4.897 4.897 4.656 0.241 RESID 40 (V): C 170.928 170.928 174.809 -3.881 RESID 40 (V): CA 60.729 60.729 60.729 0.000 RESID 40 (V): CB 34.373 34.373 33.869 0.504 RESID 40 (V): H 7.576 7.576 8.261 -0.685 RESID 41 (I): N 125.247 125.247 130.042 -4.795 RESID 41 (I): HA 4.752 4.752 4.603 0.149 RESID 41 (I): C 175.440 175.440 174.160 1.280 RESID 41 (I): CA 61.609 61.609 59.906 1.703 RESID 41 (I): H 8.929 8.929 9.161 -0.232 RESID 42 (L): N 128.791 128.791 129.499 -0.708 RESID 42 (L): HA 4.387 4.387 4.512 -0.125 RESID 42 (L): C 174.979 174.979 176.030 -1.051 RESID 42 (L): CA 53.345 53.345 54.124 -0.779 RESID 42 (L): CB 43.298 43.298 43.838 -0.540 RESID 42 (L): H 8.309 8.309 8.115 0.194 RESID 43 (S): N 122.753 122.753 123.571 -0.818 RESID 43 (S): HA 3.821 3.821 4.349 -0.528 RESID 43 (S): C 173.870 173.870 173.031 0.839 RESID 43 (S): CA 59.707 59.707 58.271 1.436 RESID 43 (S): CB 62.714 62.714 61.882 0.833 RESID 43 (S): H 8.317 8.317 8.328 -0.011 RESID 44 (R): N 128.068 128.068 125.338 2.730 RESID 44 (R): HA 4.763 4.763 4.932 -0.169 RESID 44 (R): C 175.094 175.094 175.678 -0.584 RESID 44 (R): CA 54.100 54.100 54.197 -0.097 RESID 44 (R): CB 34.218 34.218 33.275 0.943 RESID 44 (R): H 8.152 8.152 7.692 0.460 RESID 45 (D): N 123.595 123.595 121.843 1.752 RESID 45 (D): HA 4.172 4.172 4.575 -0.403 RESID 45 (D): C 177.467 177.467 177.516 -0.049 RESID 45 (D): CA 54.898 54.898 54.240 0.658 RESID 45 (D): CB 43.568 43.568 42.777 0.791 RESID 45 (D): H 8.628 8.628 8.676 -0.048 RESID 46 (E): N 125.161 125.161 126.030 -0.869 RESID 46 (E): HA 3.843 3.843 4.086 -0.243 RESID 46 (E): C 175.690 175.690 177.136 -1.446 RESID 46 (E): CA 58.861 58.861 59.220 -0.359 RESID 46 (E): CB 29.636 29.636 29.675 -0.039 RESID 46 (E): H 9.013 9.013 8.905 0.108 RESID 47 (N): N 115.135 115.135 115.584 -0.449 RESID 47 (N): HA 4.842 4.842 4.715 0.127 RESID 47 (N): C 176.655 176.655 177.106 -0.451 RESID 47 (N): CA 54.897 54.897 54.598 0.299 RESID 47 (N): CB 40.141 40.141 39.693 0.448 RESID 47 (N): H 8.926 8.926 8.171 0.755 RESID 48 (T): N 107.544 107.544 113.287 -5.743 RESID 48 (T): HA 4.400 4.400 4.401 -0.001 RESID 48 (T): C 176.484 176.484 175.904 0.580 RESID 48 (T): CA 61.513 61.513 63.111 -1.598 RESID 48 (T): CB 71.189 71.189 69.815 1.374 RESID 48 (T): H 8.455 8.455 8.916 -0.461 RESID 49 (G): N 111.753 111.753 109.016 2.737 RESID 49 (G): C 173.167 173.167 173.479 -0.312 RESID 49 (G): CA 45.628 45.628 45.652 -0.024 RESID 49 (G): H 8.607 8.607 7.925 0.682 RESID 50 (E): N 119.978 119.978 119.813 0.165 RESID 50 (E): HA 4.071 4.071 4.262 -0.191 RESID 50 (E): C 176.629 176.629 176.297 0.332 RESID 50 (E): CA 56.500 56.500 55.885 0.615 RESID 50 (E): CB 30.927 30.927 30.088 0.839 RESID 50 (E): H 7.796 7.796 7.811 -0.015 RESID 51 (S): N 115.672 115.672 116.801 -1.129 RESID 51 (S): HA 4.205 4.205 4.469 -0.264 RESID 51 (S): C 176.532 176.532 175.323 1.209 RESID 51 (S): CA 58.320 58.320 58.793 -0.473 RESID 51 (S): CB 64.596 64.596 63.547 1.049 RESID 51 (S): H 8.889 8.889 8.836 0.053 RESID 52 (Q): N 123.139 123.139 127.045 -3.906 RESID 52 (Q): HA 4.421 4.421 4.311 0.110 RESID 52 (Q): C 177.396 177.396 176.426 0.970 RESID 52 (Q): CA 55.051 55.051 56.095 -1.044 RESID 52 (Q): CB 29.874 29.874 29.142 0.732 RESID 52 (Q): H 9.078 9.078 8.946 0.132 RESID 53 (G): N 105.904 105.904 106.686 -0.782 RESID 53 (G): C 172.046 172.046 173.361 -1.315 RESID 53 (G): CA 46.550 46.550 44.985 1.565 RESID 53 (G): H 8.851 8.851 7.845 1.006 RESID 54 (F): N 111.888 111.888 114.558 -2.670 RESID 54 (F): HA 5.253 5.253 5.293 -0.040 RESID 54 (F): C 171.570 171.570 172.574 -1.004 RESID 54 (F): CA 55.592 55.592 54.578 1.014 RESID 54 (F): CB 40.806 40.806 40.577 0.230 RESID 54 (F): H 6.827 6.827 7.120 -0.293 RESID 55 (A): N 121.888 121.888 119.081 2.807 RESID 55 (A): HA 5.032 5.032 4.644 0.388 RESID 55 (A): C 172.957 172.957 174.386 -1.429 RESID 55 (A): CA 49.477 49.477 50.805 -1.328 RESID 55 (A): H 8.927 8.927 8.085 0.842 RESID 56 (Y): N 115.049 115.049 115.235 -0.186 RESID 56 (Y): HA 5.602 5.602 5.540 0.062 RESID 56 (Y): C 175.162 175.162 174.407 0.755 RESID 56 (Y): CA 55.444 55.444 56.680 -1.236 RESID 56 (Y): CB 42.189 42.189 43.252 -1.063 RESID 56 (Y): H 9.020 9.020 8.840 0.180 RESID 57 (L): N 122.745 122.745 122.347 0.398 RESID 57 (L): HA 4.713 4.713 5.126 -0.413 RESID 57 (L): C 172.371 172.371 174.525 -2.154 RESID 57 (L): CA 54.712 54.712 54.666 0.046 RESID 57 (L): CB 46.754 46.754 46.308 0.446 RESID 57 (L): H 8.706 8.706 9.125 -0.419 RESID 58 (K): N 125.469 125.469 127.834 -2.365 RESID 58 (K): HA 4.467 4.467 4.615 -0.148 RESID 58 (K): C 175.152 175.152 174.013 1.139 RESID 58 (K): CA 54.494 54.494 54.249 0.244 RESID 58 (K): CB 36.479 36.479 34.496 1.982 RESID 58 (K): H 7.948 7.948 8.976 -1.028 RESID 59 (Y): N 126.261 126.261 123.076 3.185 RESID 59 (Y): HA 5.003 5.003 4.744 0.259 RESID 59 (Y): C 176.020 176.020 174.336 1.684 RESID 59 (Y): CA 57.992 57.992 55.189 2.803 RESID 59 (Y): CB 41.715 41.715 40.113 1.602 RESID 59 (Y): H 8.957 8.957 7.681 1.276 RESID 60 (E): N 120.342 120.342 121.230 -0.888 RESID 60 (E): HA 3.839 3.839 4.211 -0.372 RESID 60 (E): C 175.346 175.346 174.862 0.484 RESID 60 (E): CA 59.057 59.057 55.810 3.247 RESID 60 (E): CB 30.653 30.653 30.308 0.345 RESID 60 (E): H 8.845 8.845 8.553 0.292 RESID 61 (D): N 116.193 116.193 121.884 -5.691 RESID 61 (D): HA 4.915 4.915 4.186 0.729 RESID 61 (D): C 176.659 176.659 175.114 1.545 RESID 61 (D): CA 51.856 51.856 54.358 -2.502 RESID 61 (D): CB 43.726 43.726 43.312 0.414 RESID 61 (D): H 7.922 7.922 7.912 0.010 RESID 62 (Q): N 125.812 125.812 124.958 0.854 RESID 62 (Q): HA 4.221 4.221 4.247 -0.026 RESID 62 (Q): C 178.430 178.430 177.588 0.842 RESID 62 (Q): CA 58.449 58.449 58.573 -0.124 RESID 62 (Q): CB 28.076 28.076 29.262 -1.186 RESID 62 (Q): H 8.964 8.964 9.027 -0.063 RESID 63 (R): N 120.943 120.943 120.953 -0.010 RESID 63 (R): HA 3.979 3.979 4.084 -0.105 RESID 63 (R): C 179.350 179.350 178.289 1.061 RESID 63 (R): CA 59.398 59.398 59.647 -0.249 RESID 63 (R): CB 29.466 29.466 30.012 -0.546 RESID 63 (R): H 8.965 8.965 8.040 0.925 RESID 64 (S): N 115.358 115.358 113.565 1.793 RESID 64 (S): HA 3.898 3.898 4.127 -0.229 RESID 64 (S): C 174.444 174.444 176.034 -1.590 RESID 64 (S): CA 62.459 62.459 61.881 0.578 RESID 64 (S): CB 62.040 62.040 62.238 -0.198 RESID 64 (S): H 8.065 8.065 9.231 -1.166 RESID 65 (T): N 113.614 113.614 115.247 -1.633 RESID 65 (T): HA 3.751 3.751 4.412 -0.661 RESID 65 (T): C 175.357 175.357 177.100 -1.743 RESID 65 (T): CA 66.292 66.292 65.475 0.817 RESID 65 (T): CB 68.457 68.457 68.649 -0.192 RESID 65 (T): H 7.484 7.484 7.470 0.014 RESID 66 (I): N 120.736 120.736 122.667 -1.931 RESID 66 (I): HA 3.653 3.653 4.017 -0.364 RESID 66 (I): C 177.518 177.518 178.002 -0.484 RESID 66 (I): CA 64.014 64.014 64.638 -0.623 RESID 66 (I): CB 42.194 42.194 37.590 4.604 RESID 66 (I): H 6.976 6.976 7.411 -0.435 RESID 67 (L): N 117.584 117.584 122.255 -4.671 RESID 67 (L): HA 3.921 3.921 3.872 0.049 RESID 67 (L): C 179.650 179.650 178.148 1.502 RESID 67 (L): CA 57.452 57.452 58.204 -0.752 RESID 67 (L): CB 42.172 42.172 41.887 0.285 RESID 67 (L): H 7.006 7.006 8.391 -1.385 RESID 68 (A): N 121.025 121.025 120.669 0.356 RESID 68 (A): HA 3.285 3.285 3.875 -0.590 RESID 68 (A): C 179.216 179.216 179.904 -0.688 RESID 68 (A): CA 55.564 55.564 55.239 0.325 RESID 68 (A): CB 18.852 18.852 18.203 0.649 RESID 68 (A): H 8.121 8.121 8.282 -0.161 RESID 69 (V): N 117.799 117.799 118.145 -0.346 RESID 69 (V): HA 3.243 3.243 3.724 -0.481 RESID 69 (V): C 178.541 178.541 178.278 0.263 RESID 69 (V): CA 67.237 67.237 66.899 0.338 RESID 69 (V): CB 31.679 31.679 31.365 0.314 RESID 69 (V): H 8.012 8.012 7.772 0.240 RESID 70 (D): N 117.013 117.013 118.588 -1.575 RESID 70 (D): HA 4.339 4.339 4.469 -0.130 RESID 70 (D): C 178.330 178.330 177.646 0.684 RESID 70 (D): CA 57.131 57.131 56.744 0.387 RESID 70 (D): CB 40.465 40.465 41.472 -1.007 RESID 70 (D): H 8.216 8.216 8.477 -0.261 RESID 71 (N): N 112.777 112.777 117.024 -4.247 RESID 71 (N): HA 4.587 4.587 4.627 -0.040 RESID 71 (N): C 176.314 176.314 177.030 -0.716 RESID 71 (N): CA 55.474 55.474 55.349 0.125 RESID 71 (N): CB 40.592 40.592 39.032 1.560 RESID 71 (N): H 7.582 7.582 8.225 -0.643 RESID 72 (L): N 116.551 116.551 116.711 -0.160 RESID 72 (L): HA 4.494 4.494 4.295 0.199 RESID 72 (L): C 177.500 177.500 176.421 1.079 RESID 72 (L): CA 54.590 54.590 55.585 -0.995 RESID 72 (L): CB 42.862 42.862 42.366 0.496 RESID 72 (L): H 8.201 8.201 8.288 -0.087 RESID 73 (N): N 118.974 118.974 117.883 1.091 RESID 73 (N): HA 4.392 4.392 4.752 -0.360 RESID 73 (N): C 177.151 177.151 176.455 0.696 RESID 73 (N): CA 56.276 56.276 54.748 1.528 RESID 73 (N): CB 38.853 38.853 38.489 0.364 RESID 73 (N): H 7.406 7.406 7.648 -0.242 RESID 74 (G): N 116.478 116.478 114.189 2.289 RESID 74 (G): C 172.756 172.756 173.853 -1.097 RESID 74 (G): CA 45.662 45.662 44.821 0.841 RESID 74 (G): H 9.106 9.106 8.983 0.123 RESID 75 (F): N 123.853 123.853 123.415 0.438 RESID 75 (F): HA 4.328 4.328 4.446 -0.118 RESID 75 (F): C 175.065 175.065 174.666 0.399 RESID 75 (F): CA 58.371 58.371 57.942 0.429 RESID 75 (F): CB 40.947 40.947 39.935 1.012 RESID 75 (F): H 8.074 8.074 8.068 0.006 RESID 76 (K): N 126.700 126.700 127.984 -1.284 RESID 76 (K): HA 4.536 4.536 4.735 -0.199 RESID 76 (K): C 175.395 175.395 175.859 -0.464 RESID 76 (K): CA 56.227 56.227 55.213 1.014 RESID 76 (K): CB 32.969 32.969 31.893 1.076 RESID 76 (K): H 7.766 7.766 8.075 -0.309 RESID 77 (I): N 120.686 120.686 124.161 -3.475 RESID 77 (I): HA 4.231 4.231 4.161 0.070 RESID 77 (I): C 177.605 177.605 176.417 1.188 RESID 77 (I): CA 59.981 59.981 60.972 -0.991 RESID 77 (I): CB 40.409 40.409 40.125 0.284 RESID 77 (I): H 8.005 8.005 9.056 -1.051 RESID 78 (G): N 118.352 118.352 116.429 1.923 RESID 78 (G): C 175.639 175.639 175.199 0.440 RESID 78 (G): CA 47.227 47.227 45.268 1.959 RESID 78 (G): H 9.800 9.800 9.117 0.683 RESID 79 (G): N 104.167 104.167 104.592 -0.425 RESID 79 (G): C 173.371 173.371 174.120 -0.749 RESID 79 (G): CA 45.037 45.037 44.880 0.156 RESID 79 (G): H 8.795 8.795 8.322 0.473 RESID 80 (R): N 119.090 119.090 119.296 -0.206 RESID 80 (R): HA 4.590 4.590 4.586 0.004 RESID 80 (R): C 174.563 174.563 173.570 0.993 RESID 80 (R): CA 54.615 54.615 54.457 0.158 RESID 80 (R): CB 33.487 33.487 33.577 -0.090 RESID 80 (R): H 7.281 7.281 7.623 -0.342 RESID 81 (A): N 126.039 126.039 124.554 1.485 RESID 81 (A): HA 4.216 4.216 5.151 -0.935 RESID 81 (A): C 177.149 177.149 177.047 0.102 RESID 81 (A): CA 51.081 51.081 50.570 0.511 RESID 81 (A): CB 19.226 19.226 20.440 -1.214 RESID 81 (A): H 8.651 8.651 8.507 0.144 RESID 82 (L): N 125.451 125.451 124.838 0.613 RESID 82 (L): HA 4.390 4.390 4.378 0.012 RESID 82 (L): C 177.498 177.498 176.574 0.924 RESID 82 (L): CA 56.065 56.065 54.822 1.243 RESID 82 (L): CB 43.267 43.267 42.398 0.869 RESID 82 (L): H 8.805 8.805 8.635 0.170 RESID 83 (K): N 123.253 123.253 125.116 -1.863 RESID 83 (K): C 174.892 174.892 175.479 -0.587 RESID 83 (K): CA 54.892 54.892 55.272 -0.380 RESID 83 (K): H 7.768 7.768 8.648 -0.880 RESID 84 (I): N 125.577 125.577 125.354 0.223 RESID 84 (I): HA 5.581 5.581 5.284 0.297 RESID 84 (I): C 174.901 174.901 175.425 -0.524 RESID 84 (I): CA 58.803 58.803 58.085 0.718 RESID 84 (I): CB 40.306 40.306 38.930 1.376 RESID 84 (I): H 8.616 8.616 9.104 -0.488 RESID 85 (D): N 125.373 125.373 125.903 -0.530 RESID 85 (D): HA 4.909 4.909 5.046 -0.137 RESID 85 (D): C 174.826 174.826 174.774 0.052 RESID 85 (D): CA 52.372 52.372 52.153 0.219 RESID 85 (D): CB 45.290 45.290 44.689 0.601 RESID 85 (D): H 8.907 8.907 8.788 0.119 RESID 86 (H): N 121.396 121.396 122.461 -1.065 RESID 86 (H): CA 57.540 57.540 57.046 0.494 RESID 86 (H): CB 30.985 30.985 30.455 0.530 RESID 86 (H): H 8.970 8.970 8.901 0.069 RESID 87 (T): N 116.761 116.761 118.791 -2.030 RESID 87 (T): HA 4.652 4.652 4.693 -0.041 RESID 87 (T): C 171.272 171.272 172.719 -1.447 RESID 87 (T): CA 60.710 60.710 60.535 0.175 RESID 87 (T): CB 69.764 69.764 70.017 -0.253 RESID 87 (T): H 8.557 8.557 8.240 0.317 RESID 88 (F): N 120.343 120.343 120.721 -0.378 RESID 88 (F): HA 5.273 5.273 6.036 -0.763 RESID 88 (F): C 174.288 174.288 173.787 0.501 RESID 88 (F): CA 55.959 55.959 54.893 1.066 RESID 88 (F): CB 41.079 41.079 41.336 -0.257 RESID 88 (F): H 8.114 8.114 8.372 -0.258 RESID 89 (Y): N 123.043 123.043 124.294 -1.251 RESID 89 (Y): HA 4.026 4.026 4.477 -0.451 RESID 89 (Y): C 173.155 173.155 174.065 -0.910 RESID 89 (Y): CA 57.493 57.493 57.301 0.192 RESID 89 (Y): CB 39.829 39.829 41.954 -2.125 RESID 89 (Y): H 8.176 8.176 8.273 -0.097 RESID 90 (R): N 129.004 129.004 127.718 1.286 RESID 90 (R): HA 4.398 4.398 4.597 -0.199 RESID 90 (R): CA 51.548 51.548 52.734 -1.186 RESID 90 (R): CB 30.882 30.882 30.070 0.812 RESID 90 (R): H 7.078 7.078 8.120 -1.042 RESID 91 (P): HA 4.155 4.155 4.485 -0.330 RESID 91 (P): C 176.340 176.340 176.147 0.193 RESID 91 (P): CA 62.454 62.454 62.670 -0.216 RESID 91 (P): CB 33.072 33.072 32.814 0.258 RESID 92 (K): N 119.682 119.682 122.298 -2.616 RESID 92 (K): CA 54.711 54.711 54.140 0.571 RESID 92 (K): H 8.644 8.644 8.254 0.390 RESID 93 (R): C 178.899 178.899 177.594 1.305 RESID 93 (R): CA 59.125 59.125 58.768 0.357 RESID 94 (S): N 112.166 112.166 115.838 -3.672 RESID 94 (S): HA 4.176 4.176 4.333 -0.157 RESID 94 (S): C 175.776 175.776 175.266 0.510 RESID 94 (S): CA 60.031 60.031 60.132 -0.101 RESID 94 (S): CB 62.152 62.152 62.934 -0.782 RESID 94 (S): H 8.299 8.299 8.239 0.060 RESID 95 (L): N 122.179 122.179 121.145 1.034 RESID 95 (L): HA 4.651 4.651 4.401 0.250 RESID 95 (L): C 175.381 175.381 176.324 -0.943 RESID 95 (L): CA 53.934 53.934 53.734 0.199 RESID 95 (L): CB 41.861 41.861 40.819 1.042 RESID 95 (L): H 7.159 7.159 7.584 -0.425 RESID 96 (Q): N 118.834 118.834 119.773 -0.939 RESID 96 (Q): HA 4.030 4.030 4.126 -0.096 RESID 96 (Q): C 177.751 177.751 177.388 0.363 RESID 96 (Q): CA 60.705 60.705 58.952 1.753 RESID 96 (Q): CB 28.822 28.822 28.053 0.769 RESID 96 (Q): H 7.329 7.329 7.666 -0.337 RESID 97 (K): N 116.469 116.469 120.033 -3.564 RESID 97 (K): HA 4.060 4.060 3.953 0.107 RESID 97 (K): C 179.164 179.164 178.651 0.513 RESID 97 (K): CA 59.430 59.430 59.545 -0.115 RESID 97 (K): CB 31.511 31.511 32.172 -0.661 RESID 97 (K): H 8.614 8.614 8.132 0.482 RESID 98 (Y): N 124.165 124.165 120.826 3.339 RESID 98 (Y): HA 4.079 4.079 4.079 0.000 RESID 98 (Y): C 177.316 177.316 177.868 -0.552 RESID 98 (Y): CA 62.205 62.205 61.929 0.276 RESID 98 (Y): CB 37.162 37.162 38.601 -1.439 RESID 98 (Y): H 7.585 7.585 7.509 0.076 RESID 99 (Y): N 117.955 117.955 117.696 0.259 RESID 99 (Y): HA 5.078 5.078 4.170 0.908 RESID 99 (Y): C 180.957 180.957 178.587 2.370 RESID 99 (Y): CA 57.741 57.741 59.799 -2.058 RESID 99 (Y): CB 37.083 37.083 37.330 -0.247 RESID 99 (Y): H 8.660 8.660 7.603 1.057 RESID 100 (E): N 118.796 118.796 118.300 0.496 RESID 100 (E): HA 4.024 4.024 3.957 0.067 RESID 100 (E): C 178.571 178.571 179.036 -0.465 RESID 100 (E): CA 59.400 59.400 59.159 0.241 RESID 100 (E): CB 29.660 29.660 29.012 0.648 RESID 100 (E): H 8.263 8.263 8.516 -0.253 RESID 101 (A): N 123.346 123.346 122.764 0.582 RESID 101 (A): HA 4.244 4.244 4.038 0.206 RESID 101 (A): C 181.331 181.331 179.984 1.347 RESID 101 (A): CA 54.851 54.851 55.203 -0.352 RESID 101 (A): CB 18.559 18.559 18.090 0.469 RESID 101 (A): H 7.966 7.966 7.798 0.168 RESID 102 (V): N 120.241 120.241 118.691 1.550 RESID 102 (V): HA 3.713 3.713 3.499 0.214 RESID 102 (V): C 176.967 176.967 177.924 -0.957 RESID 102 (V): CA 67.433 67.433 66.395 1.038 RESID 102 (V): CB 31.721 31.721 30.771 0.950 RESID 102 (V): H 8.331 8.331 8.064 0.267 RESID 103 (K): N 120.001 120.001 120.467 -0.466 RESID 103 (K): HA 3.859 3.859 3.919 -0.060 RESID 103 (K): C 178.500 178.500 178.633 -0.133 RESID 103 (K): CA 59.652 59.652 60.122 -0.470 RESID 103 (K): CB 32.040 32.040 32.502 -0.462 RESID 103 (K): H 8.201 8.201 8.189 0.012 RESID 104 (E): N 116.335 116.335 117.121 -0.786 RESID 104 (E): HA 3.928 3.928 4.059 -0.131 RESID 104 (E): C 178.645 178.645 179.023 -0.378 RESID 104 (E): CA 59.110 59.110 58.953 0.157 RESID 104 (E): CB 29.607 29.607 29.126 0.481 RESID 104 (E): H 7.909 7.909 8.398 -0.489 RESID 105 (E): N 119.210 119.210 121.247 -2.037 RESID 105 (E): HA 3.844 3.844 4.083 -0.239 RESID 105 (E): C 178.613 178.613 178.982 -0.369 RESID 105 (E): CA 58.162 58.162 58.954 -0.792 RESID 105 (E): CB 29.754 29.754 29.465 0.288 RESID 105 (E): H 7.257 7.257 7.896 -0.639 RESID 106 (L): N 117.408 117.408 116.950 0.458 RESID 106 (L): HA 3.976 3.976 4.103 -0.127 RESID 106 (L): C 178.646 178.646 178.731 -0.085 RESID 106 (L): CA 56.699 56.699 58.004 -1.305 RESID 106 (L): CB 40.455 40.455 41.162 -0.707 RESID 106 (L): H 8.169 8.169 7.856 0.313 RESID 107 (D): N 119.073 119.073 120.017 -0.944 RESID 107 (D): HA 4.521 4.521 4.276 0.245 RESID 107 (D): C 177.069 177.069 178.418 -1.349 RESID 107 (D): CA 55.099 55.099 57.998 -2.899 RESID 107 (D): CB 40.670 40.670 40.875 -0.205 RESID 107 (D): H 8.003 8.003 8.179 -0.176 RESID 108 (R): N 120.705 120.705 118.305 2.400 RESID 108 (R): HA 4.067 4.067 4.085 -0.018 RESID 108 (R): C 176.990 176.990 178.114 -1.124 RESID 108 (R): CA 57.517 57.517 58.895 -1.378 RESID 108 (R): CB 30.407 30.407 30.326 0.081 RESID 108 (R): H 7.603 7.603 7.542 0.061 RESID 109 (D): N 120.246 120.246 119.702 0.544 RESID 109 (D): HA 4.521 4.521 4.434 0.087 RESID 109 (D): C 176.630 176.630 178.239 -1.609 RESID 109 (D): CA 55.028 55.028 56.940 -1.912 RESID 109 (D): CB 40.936 40.936 40.837 0.099 RESID 109 (D): H 8.226 8.226 7.586 0.640 RESID 110 (I): N 120.386 120.386 118.801 1.585 RESID 110 (I): HA 3.987 3.987 3.874 0.113 RESID 110 (I): C 176.996 176.996 177.270 -0.274 RESID 110 (I): CA 62.241 62.241 63.464 -1.223 RESID 110 (I): CB 38.359 38.359 38.580 -0.221 RESID 110 (I): H 7.863 7.863 8.202 -0.339 RESID 111 (V): N 122.548 122.548 114.309 8.239 RESID 111 (V): HA 3.946 3.946 3.534 0.412 RESID 111 (V): C 176.938 176.938 176.306 0.632 RESID 111 (V): CA 63.499 63.499 65.033 -1.534 RESID 111 (V): CB 32.223 32.223 30.249 1.974 RESID 111 (V): H 8.016 8.016 7.697 0.319 RESID 112 (S): N 117.984 117.984 117.928 0.056 RESID 112 (S): HA 4.317 4.317 4.556 -0.239 RESID 112 (S): C 175.154 175.154 174.409 0.745 RESID 112 (S): CA 59.025 59.025 58.588 0.437 RESID 112 (S): CB 63.419 63.419 62.190 1.229 RESID 112 (S): H 8.187 8.187 8.006 0.181 RESID 113 (K): N 122.727 122.727 123.129 -0.402 RESID 113 (K): HA 4.209 4.209 4.086 0.123 RESID 113 (K): C 176.713 176.713 176.671 0.042 RESID 113 (K): CA 56.844 56.844 58.565 -1.721 RESID 113 (K): CB 32.794 32.794 32.326 0.468 RESID 113 (K): H 8.152 8.152 7.675 0.477 RESID 114 (N): N 118.886 118.886 119.742 -0.856 RESID 114 (N): C 175.227 175.227 175.170 0.057 RESID 114 (N): CA 53.549 53.549 53.303 0.246 RESID 114 (N): H 8.261 8.261 8.189 0.072 RESID 115 (N): N 119.345 119.345 119.623 -0.278 RESID 115 (N): C 174.896 174.896 175.078 -0.182 RESID 115 (N): CA 53.476 53.476 53.640 -0.164 RESID 115 (N): H 8.257 8.257 8.582 -0.325 RESID 116 (A): N 123.669 123.669 122.749 0.920 RESID 116 (A): HA 4.254 4.254 4.407 -0.153 RESID 116 (A): C 177.567 177.567 175.304 2.263 RESID 116 (A): CA 52.678 52.678 51.933 0.745 RESID 116 (A): CB 19.243 19.243 20.205 -0.962 RESID 116 (A): H 8.094 8.094 7.776 0.318 RESID 117 (E): N 120.083 120.083 123.763 -3.680 RESID 117 (E): C 175.564 175.564 176.616 -1.052 RESID 117 (E): CA 56.602 56.602 56.502 0.100 RESID 117 (E): H 8.221 8.221 8.651 -0.430 N HA C CA CB H RESID 3 (M): -1.026 0.141 -0.487 -1.229 -0.187 -0.331 RESID 4 (G): 4.976 ----- 0.732 0.717 ----- 0.359 RESID 5 (N): -0.279 0.338 -0.165 -1.151 0.712 0.018 RESID 6 (E): 4.332 -0.130 0.869 1.488 -0.568 0.408 RESID 7 (Y): 3.526 0.237 0.826 -0.966 0.874 0.655 RESID 8 (K): 1.894 -0.586 -0.393 1.724 -2.360 -0.528 RESID 9 (D): -2.230 0.189 -0.801 -2.433 0.544 -0.660 RESID 10 (N): 3.160 0.231 -0.322 -0.749 0.723 0.029 RESID 11 (A): -0.289 0.104 ----- 0.418 0.727 1.132 RESID 12 (Y): ----- 0.283 4.624 1.998 2.404 ----- RESID 13 (I): -0.281 0.253 0.751 1.843 -1.623 0.797 RESID 14 (Y): -1.160 -0.305 -0.642 -0.578 -0.221 0.362 RESID 15 (I): 0.884 -0.870 -1.920 0.551 -0.897 0.035 RESID 16 (G): 0.054 ----- -0.721 0.396 ----- 1.042 RESID 17 (N): -5.232 -0.495 -0.344 -1.050 -0.105 0.025 RESID 18 (L): -10.972 -0.593 2.318 0.371 -2.249 -0.575 RESID 19 (N): 5.342 -0.457 0.924 2.009 -1.330 0.120 RESID 20 (R): 4.146 -0.326 -1.119 0.375 0.104 0.171 RESID 21 (E): -0.140 -0.164 0.959 0.855 0.370 0.508 RESID 22 (L): -7.401 0.075 2.606 1.075 -0.325 -0.422 RESID 23 (T): -5.380 -0.293 -0.109 -0.105 0.938 0.583 RESID 24 (E): -0.126 -0.534 0.033 4.194 -1.724 0.719 RESID 25 (G): -4.016 ----- -0.337 0.416 ----- 0.588 RESID 26 (D): -0.425 0.142 -0.742 -0.839 0.930 0.221 RESID 27 (I): -1.565 -0.138 0.154 0.213 -0.414 0.415 RESID 28 (L): -0.172 -0.291 0.164 0.641 -0.317 -0.106 RESID 29 (T): 3.236 -0.050 0.326 0.281 -0.360 0.448 RESID 30 (V): -0.692 0.082 0.923 0.167 1.941 0.185 RESID 31 (F): -4.158 -0.322 2.421 1.387 -0.490 0.812 RESID 32 (S): 5.311 0.855 -2.237 0.161 0.155 0.116 RESID 33 (E): -2.456 -0.095 -0.868 -0.588 0.145 -0.688 RESID 34 (Y): -5.515 -0.073 -1.588 0.005 0.442 -0.570 RESID 35 (G): -1.696 ----- -2.983 0.047 ----- -0.327 RESID 36 (V): 1.345 -0.016 ----- 0.862 -0.588 0.645 RESID 37 (P): ----- -0.305 0.770 0.064 0.491 ----- RESID 38 (V): -9.024 -0.107 -0.005 0.918 -2.624 1.180 RESID 39 (D): -4.345 0.005 -0.649 -0.927 2.405 -0.708 RESID 40 (V): -1.580 0.241 -3.881 0.000 0.504 -0.685 RESID 41 (I): -4.795 0.149 1.280 1.703 ----- -0.232 RESID 42 (L): -0.708 -0.125 -1.051 -0.779 -0.540 0.194 RESID 43 (S): -0.818 -0.528 0.839 1.436 0.833 -0.011 RESID 44 (R): 2.730 -0.169 -0.584 -0.097 0.943 0.460 RESID 45 (D): 1.752 -0.403 -0.049 0.658 0.791 -0.048 RESID 46 (E): -0.869 -0.243 -1.446 -0.359 -0.039 0.108 RESID 47 (N): -0.449 0.127 -0.451 0.299 0.448 0.755 RESID 48 (T): -5.743 -0.001 0.580 -1.598 1.374 -0.461 RESID 49 (G): 2.737 ----- -0.312 -0.024 ----- 0.682 RESID 50 (E): 0.165 -0.191 0.332 0.615 0.839 -0.015 RESID 51 (S): -1.129 -0.264 1.209 -0.473 1.049 0.053 RESID 52 (Q): -3.906 0.110 0.970 -1.044 0.732 0.132 RESID 53 (G): -0.782 ----- -1.315 1.565 ----- 1.006 RESID 54 (F): -2.670 -0.040 -1.004 1.014 0.230 -0.293 RESID 55 (A): 2.807 0.388 -1.429 -1.328 ----- 0.842 RESID 56 (Y): -0.186 0.062 0.755 -1.236 -1.063 0.180 RESID 57 (L): 0.398 -0.413 -2.154 0.046 0.446 -0.419 RESID 58 (K): -2.365 -0.148 1.139 0.244 1.982 -1.028 RESID 59 (Y): 3.185 0.259 1.684 2.803 1.602 1.276 RESID 60 (E): -0.888 -0.372 0.484 3.247 0.345 0.292 RESID 61 (D): -5.691 0.729 1.545 -2.502 0.414 0.010 RESID 62 (Q): 0.854 -0.026 0.842 -0.124 -1.186 -0.063 RESID 63 (R): -0.010 -0.105 1.061 -0.249 -0.546 0.925 RESID 64 (S): 1.793 -0.229 -1.590 0.578 -0.198 -1.166 RESID 65 (T): -1.633 -0.661 -1.743 0.817 -0.192 0.014 RESID 66 (I): -1.931 -0.364 -0.484 -0.623 4.604 -0.435 RESID 67 (L): -4.671 0.049 1.502 -0.752 0.285 -1.385 RESID 68 (A): 0.356 -0.590 -0.688 0.325 0.649 -0.161 RESID 69 (V): -0.346 -0.481 0.263 0.338 0.314 0.240 RESID 70 (D): -1.575 -0.130 0.684 0.387 -1.007 -0.261 RESID 71 (N): -4.247 -0.040 -0.716 0.125 1.560 -0.643 RESID 72 (L): -0.160 0.199 1.079 -0.995 0.496 -0.087 RESID 73 (N): 1.091 -0.360 0.696 1.528 0.364 -0.242 RESID 74 (G): 2.289 ----- -1.097 0.841 ----- 0.123 RESID 75 (F): 0.438 -0.118 0.399 0.429 1.012 0.006 RESID 76 (K): -1.284 -0.199 -0.464 1.014 1.076 -0.309 RESID 77 (I): -3.475 0.070 1.188 -0.991 0.284 -1.051 RESID 78 (G): 1.923 ----- 0.440 1.959 ----- 0.683 RESID 79 (G): -0.425 ----- -0.749 0.156 ----- 0.473 RESID 80 (R): -0.206 0.004 0.993 0.158 -0.090 -0.342 RESID 81 (A): 1.485 -0.935 0.102 0.511 -1.214 0.144 RESID 82 (L): 0.613 0.012 0.924 1.243 0.869 0.170 RESID 83 (K): -1.863 ----- -0.587 -0.380 ----- -0.880 RESID 84 (I): 0.223 0.297 -0.524 0.718 1.376 -0.488 RESID 85 (D): -0.530 -0.137 0.052 0.219 0.601 0.119 RESID 86 (H): -1.065 ----- ----- 0.494 0.530 0.069 RESID 87 (T): -2.030 -0.041 -1.447 0.175 -0.253 0.317 RESID 88 (F): -0.378 -0.763 0.501 1.066 -0.257 -0.258 RESID 89 (Y): -1.251 -0.451 -0.910 0.192 -2.125 -0.097 RESID 90 (R): 1.286 -0.199 ----- -1.186 0.812 -1.042 RESID 91 (P): ----- -0.330 0.193 -0.216 0.258 ----- RESID 92 (K): -2.616 ----- ----- 0.571 ----- 0.390 RESID 93 (R): ----- ----- 1.305 0.357 ----- ----- RESID 94 (S): -3.672 -0.157 0.510 -0.101 -0.782 0.060 RESID 95 (L): 1.034 0.250 -0.943 0.199 1.042 -0.425 RESID 96 (Q): -0.939 -0.096 0.363 1.753 0.769 -0.337 RESID 97 (K): -3.564 0.107 0.513 -0.115 -0.661 0.482 RESID 98 (Y): 3.339 0.000 -0.552 0.276 -1.439 0.076 RESID 99 (Y): 0.259 0.908 2.370 -2.058 -0.247 1.057 RESID 100 (E): 0.496 0.067 -0.465 0.241 0.648 -0.253 RESID 101 (A): 0.582 0.206 1.347 -0.352 0.469 0.168 RESID 102 (V): 1.550 0.214 -0.957 1.038 0.950 0.267 RESID 103 (K): -0.466 -0.060 -0.133 -0.470 -0.462 0.012 RESID 104 (E): -0.786 -0.131 -0.378 0.157 0.481 -0.489 RESID 105 (E): -2.037 -0.239 -0.369 -0.792 0.288 -0.639 RESID 106 (L): 0.458 -0.127 -0.085 -1.305 -0.707 0.313 RESID 107 (D): -0.944 0.245 -1.349 -2.899 -0.205 -0.176 RESID 108 (R): 2.400 -0.018 -1.124 -1.378 0.081 0.061 RESID 109 (D): 0.544 0.087 -1.609 -1.912 0.099 0.640 RESID 110 (I): 1.585 0.113 -0.274 -1.223 -0.221 -0.339 RESID 111 (V): 8.239 0.412 0.632 -1.534 1.974 0.319 RESID 112 (S): 0.056 -0.239 0.745 0.437 1.229 0.181 RESID 113 (K): -0.402 0.123 0.042 -1.721 0.468 0.477 RESID 114 (N): -0.856 ----- 0.057 0.246 ----- 0.072 RESID 115 (N): -0.278 ----- -0.182 -0.164 ----- -0.325 RESID 116 (A): 0.920 -0.153 2.263 0.745 -0.962 0.318 RESID 117 (E): -3.680 ----- -1.052 0.100 ----- -0.430 DATA CS_STAT_INFO N RMS: 2.958 ppm Count: 111 Average Difference: 0.565 +/- 2.916 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 118 Average Difference: 0.051 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.199 ppm Count: 111 Average Difference: -0.010 +/- 1.205 ppm DATA CS_STAT_INFO CA RMS: 1.135 ppm Count: 116 Average Difference: -0.134 +/- 1.132 ppm DATA CS_STAT_INFO CB RMS: 1.092 ppm Count: 99 Average Difference: -0.183 +/- 1.082 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 111 Average Difference: -0.048 +/- 0.531 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.286 4.286 4.783 -0.497 RESID 2 (A): C 177.853 177.853 177.449 0.404 RESID 2 (A): CA 52.661 52.661 51.650 1.011 RESID 2 (A): CB 19.308 19.308 19.877 -0.569 RESID 3 (M): N 119.404 119.404 119.669 -0.265 RESID 3 (M): HA 4.435 4.435 4.529 -0.094 RESID 3 (M): C 176.731 176.731 176.602 0.129 RESID 3 (M): CA 55.503 55.503 55.444 0.059 RESID 3 (M): CB 32.795 32.795 32.698 0.097 RESID 3 (M): H 8.530 8.530 8.322 0.208 RESID 4 (G): N 109.968 109.968 108.926 1.042 RESID 4 (G): C 174.057 174.057 174.255 -0.198 RESID 4 (G): CA 45.363 45.363 44.574 0.789 RESID 4 (G): H 8.414 8.414 8.016 0.398 RESID 5 (N): N 118.659 118.659 122.068 -3.409 RESID 5 (N): HA 4.606 4.606 4.586 0.020 RESID 5 (N): C 175.443 175.443 176.568 -1.125 RESID 5 (N): CA 53.530 53.530 54.559 -1.029 RESID 5 (N): CB 38.876 38.876 39.087 -0.212 RESID 5 (N): H 8.326 8.326 8.780 -0.454 RESID 6 (E): N 120.909 120.909 119.902 1.007 RESID 6 (E): HA 4.097 4.097 3.997 0.100 RESID 6 (E): C 176.261 176.261 176.380 -0.119 RESID 6 (E): CA 57.171 57.171 59.008 -1.837 RESID 6 (E): CB 29.715 29.715 28.857 0.858 RESID 6 (E): H 8.633 8.633 8.578 0.055 RESID 7 (Y): N 120.283 120.283 117.958 2.325 RESID 7 (Y): HA 4.440 4.440 5.042 -0.602 RESID 7 (Y): C 175.789 175.789 175.750 0.039 RESID 7 (Y): CA 58.061 58.061 56.950 1.111 RESID 7 (Y): CB 38.193 38.193 36.838 1.355 RESID 7 (Y): H 8.069 8.069 7.764 0.305 RESID 8 (K): N 121.780 121.780 124.685 -2.905 RESID 8 (K): HA 4.107 4.107 4.209 -0.102 RESID 8 (K): C 175.970 175.970 176.196 -0.226 RESID 8 (K): CA 56.550 56.550 57.004 -0.454 RESID 8 (K): CB 33.141 33.141 32.215 0.926 RESID 8 (K): H 7.868 7.868 7.939 -0.071 RESID 9 (D): N 119.825 119.825 124.573 -4.748 RESID 9 (D): HA 4.577 4.577 4.688 -0.111 RESID 9 (D): C 175.979 175.979 176.599 -0.620 RESID 9 (D): CA 54.608 54.608 56.056 -1.448 RESID 9 (D): CB 41.455 41.455 41.711 -0.256 RESID 9 (D): H 8.164 8.164 8.564 -0.400 RESID 10 (N): N 119.410 119.410 116.833 2.577 RESID 10 (N): HA 4.935 4.935 4.917 0.018 RESID 10 (N): C 174.654 174.654 174.413 0.241 RESID 10 (N): CA 52.792 52.792 53.122 -0.330 RESID 10 (N): CB 38.554 38.554 38.918 -0.364 RESID 10 (N): H 8.284 8.284 8.215 0.069 RESID 11 (A): N 122.716 122.716 122.492 0.224 RESID 11 (A): HA 4.521 4.521 4.336 0.185 RESID 11 (A): CA 53.148 53.148 52.413 0.735 RESID 11 (A): CB 19.223 19.223 17.865 1.358 RESID 11 (A): H 8.260 8.260 7.781 0.479 RESID 12 (Y): HA 4.943 4.943 5.384 -0.441 RESID 12 (Y): C 177.075 177.075 174.720 2.355 RESID 12 (Y): CA 57.314 57.314 56.640 0.674 RESID 12 (Y): CB 42.614 42.614 43.342 -0.728 RESID 13 (I): N 114.211 114.211 116.740 -2.529 RESID 13 (I): HA 4.981 4.981 5.095 -0.114 RESID 13 (I): C 174.500 174.500 174.261 0.239 RESID 13 (I): CA 60.380 60.380 59.348 1.032 RESID 13 (I): CB 39.792 39.792 41.181 -1.389 RESID 13 (I): H 9.358 9.358 8.704 0.654 RESID 14 (Y): N 124.891 124.891 128.145 -3.254 RESID 14 (Y): HA 4.579 4.579 4.783 -0.204 RESID 14 (Y): C 173.192 173.192 173.909 -0.717 RESID 14 (Y): CA 56.202 56.202 57.554 -1.352 RESID 14 (Y): CB 40.163 40.163 39.867 0.296 RESID 14 (Y): H 9.163 9.163 9.036 0.127 RESID 15 (I): N 127.801 127.801 126.859 0.942 RESID 15 (I): HA 4.210 4.210 4.676 -0.466 RESID 15 (I): C 173.823 173.823 175.791 -1.968 RESID 15 (I): CA 59.616 59.616 59.715 -0.099 RESID 15 (I): CB 39.735 39.735 40.163 -0.428 RESID 15 (I): H 8.569 8.569 8.342 0.227 RESID 16 (G): N 112.441 112.441 112.567 -0.126 RESID 16 (G): C 173.159 173.159 173.587 -0.428 RESID 16 (G): CA 43.244 43.244 43.745 -0.501 RESID 16 (G): H 9.354 9.354 7.998 1.356 RESID 17 (N): N 114.797 114.797 118.460 -3.663 RESID 17 (N): HA 4.347 4.347 4.618 -0.271 RESID 17 (N): C 174.834 174.834 174.917 -0.083 RESID 17 (N): CA 53.214 53.214 54.005 -0.791 RESID 17 (N): CB 37.826 37.826 37.945 -0.119 RESID 17 (N): H 8.552 8.552 8.511 0.041 RESID 18 (L): N 114.526 114.526 125.921 -11.395 RESID 18 (L): HA 3.994 3.994 4.546 -0.552 RESID 18 (L): C 177.948 177.948 176.488 1.460 RESID 18 (L): CA 53.772 53.772 53.192 0.580 RESID 18 (L): CB 42.385 42.385 43.912 -1.527 RESID 18 (L): H 7.743 7.743 8.319 -0.576 RESID 19 (N): N 122.718 122.718 117.510 5.208 RESID 19 (N): HA 4.302 4.302 4.754 -0.452 RESID 19 (N): C 178.040 178.040 176.740 1.300 RESID 19 (N): CA 54.421 54.421 53.542 0.879 RESID 19 (N): CB 38.580 38.580 38.951 -0.371 RESID 19 (N): H 8.758 8.758 8.489 0.269 RESID 20 (R): N 128.821 128.821 123.828 4.993 RESID 20 (R): HA 3.790 3.790 4.022 -0.232 RESID 20 (R): C 175.566 175.566 176.463 -0.897 RESID 20 (R): CA 58.775 58.775 58.832 -0.057 RESID 20 (R): CB 29.642 29.642 30.408 -0.766 RESID 20 (R): H 8.997 8.997 8.779 0.218 RESID 21 (E): N 117.438 117.438 116.391 1.047 RESID 21 (E): HA 4.214 4.214 4.241 -0.027 RESID 21 (E): C 177.076 177.076 175.924 1.152 RESID 21 (E): CA 56.677 56.677 56.005 0.672 RESID 21 (E): CB 30.451 30.451 29.237 1.214 RESID 21 (E): H 9.043 9.043 8.266 0.777 RESID 22 (L): N 116.311 116.311 123.924 -7.613 RESID 22 (L): HA 4.491 4.491 4.390 0.101 RESID 22 (L): C 178.389 178.389 175.800 2.589 RESID 22 (L): CA 55.496 55.496 54.599 0.897 RESID 22 (L): CB 42.148 42.148 42.392 -0.244 RESID 22 (L): H 7.183 7.183 7.243 -0.060 RESID 23 (T): N 113.850 113.850 117.936 -4.086 RESID 23 (T): HA 4.289 4.289 4.537 -0.248 RESID 23 (T): C 175.229 175.229 175.894 -0.665 RESID 23 (T): CA 59.895 59.895 60.576 -0.681 RESID 23 (T): CB 71.989 71.989 70.631 1.358 RESID 23 (T): H 8.743 8.743 7.847 0.896 RESID 24 (E): N 119.724 119.724 121.688 -1.964 RESID 24 (E): HA 3.591 3.591 4.054 -0.463 RESID 24 (E): C 178.597 178.597 178.798 -0.201 RESID 24 (E): CA 63.490 63.490 59.754 3.736 RESID 24 (E): CB 27.433 27.433 29.211 -1.778 RESID 24 (E): H 9.641 9.641 8.940 0.701 RESID 25 (G): N 104.430 104.430 107.931 -3.501 RESID 25 (G): C 175.425 175.425 176.195 -0.770 RESID 25 (G): CA 47.334 47.334 46.960 0.374 RESID 25 (G): H 8.423 8.423 8.474 -0.051 RESID 26 (D): N 123.128 123.128 123.474 -0.346 RESID 26 (D): HA 4.530 4.530 4.441 0.089 RESID 26 (D): C 177.878 177.878 178.518 -0.640 RESID 26 (D): CA 57.429 57.429 57.953 -0.524 RESID 26 (D): CB 41.612 41.612 40.702 0.910 RESID 26 (D): H 7.859 7.859 7.623 0.236 RESID 27 (I): N 118.864 118.864 120.054 -1.190 RESID 27 (I): HA 3.534 3.534 3.721 -0.187 RESID 27 (I): C 178.225 178.225 178.034 0.191 RESID 27 (I): CA 65.627 65.627 65.175 0.452 RESID 27 (I): CB 37.614 37.614 38.072 -0.458 RESID 27 (I): H 8.055 8.055 7.774 0.281 RESID 28 (L): N 119.416 119.416 120.147 -0.731 RESID 28 (L): HA 3.861 3.861 4.219 -0.358 RESID 28 (L): C 179.884 179.884 178.949 0.935 RESID 28 (L): CA 58.758 58.758 58.154 0.604 RESID 28 (L): CB 41.137 41.137 41.544 -0.407 RESID 28 (L): H 8.423 8.423 8.176 0.247 RESID 29 (T): N 119.586 119.586 116.502 3.084 RESID 29 (T): HA 3.790 3.790 4.058 -0.268 RESID 29 (T): C 176.530 176.530 176.416 0.114 RESID 29 (T): CA 67.322 67.322 66.587 0.735 RESID 29 (T): CB 68.372 68.372 68.497 -0.125 RESID 29 (T): H 8.552 8.552 7.983 0.569 RESID 30 (V): N 119.948 119.948 120.196 -0.248 RESID 30 (V): HA 3.601 3.601 3.660 -0.059 RESID 30 (V): C 178.670 178.670 178.391 0.279 RESID 30 (V): CA 66.081 66.081 65.997 0.084 RESID 30 (V): CB 32.993 32.993 31.196 1.797 RESID 30 (V): H 7.959 7.959 7.809 0.150 RESID 31 (F): N 113.636 113.636 118.679 -5.043 RESID 31 (F): HA 4.006 4.006 4.614 -0.608 RESID 31 (F): C 180.133 180.133 178.106 2.027 RESID 31 (F): CA 62.266 62.266 61.118 1.147 RESID 31 (F): CB 37.711 37.711 38.622 -0.911 RESID 31 (F): H 8.726 8.726 8.020 0.706 RESID 32 (S): N 119.746 119.746 115.218 4.528 RESID 32 (S): HA 5.107 5.107 4.307 0.800 RESID 32 (S): C 173.450 173.450 176.582 -3.132 RESID 32 (S): CA 61.440 61.440 61.506 -0.066 RESID 32 (S): CB 62.690 62.690 62.582 0.108 RESID 32 (S): H 8.564 8.564 8.470 0.094 RESID 33 (E): N 118.689 118.689 122.029 -3.340 RESID 33 (E): HA 3.854 3.854 4.099 -0.245 RESID 33 (E): C 176.471 176.471 176.995 -0.524 RESID 33 (E): CA 57.997 57.997 57.749 0.248 RESID 33 (E): CB 29.503 29.503 28.607 0.896 RESID 33 (E): H 6.733 6.733 7.704 -0.971 RESID 34 (Y): N 111.313 111.313 117.792 -6.479 RESID 34 (Y): HA 4.469 4.469 4.497 -0.028 RESID 34 (Y): C 174.351 174.351 176.715 -2.364 RESID 34 (Y): CA 57.940 57.940 58.357 -0.417 RESID 34 (Y): CB 39.557 39.557 38.512 1.045 RESID 34 (Y): H 6.662 6.662 7.585 -0.923 RESID 35 (G): N 106.055 106.055 107.070 -1.015 RESID 35 (G): C 170.709 170.709 174.153 -3.444 RESID 35 (G): CA 45.230 45.230 45.771 -0.541 RESID 35 (G): H 7.302 7.302 7.773 -0.471 RESID 36 (V): N 121.596 121.596 120.985 0.611 RESID 36 (V): HA 4.492 4.492 4.379 0.113 RESID 36 (V): CA 59.912 59.912 59.030 0.882 RESID 36 (V): CB 33.632 33.632 33.081 0.551 RESID 36 (V): H 8.595 8.595 7.770 0.825 RESID 37 (P): HA 4.499 4.499 4.675 -0.176 RESID 37 (P): C 176.150 176.150 176.002 0.148 RESID 37 (P): CA 62.320 62.320 62.395 -0.075 RESID 37 (P): CB 31.945 31.945 31.676 0.269 RESID 38 (V): N 114.135 114.135 122.515 -8.380 RESID 38 (V): HA 4.436 4.436 4.469 -0.033 RESID 38 (V): C 175.124 175.124 175.316 -0.192 RESID 38 (V): CA 60.488 60.488 59.074 1.414 RESID 38 (V): CB 32.560 32.560 34.442 -1.882 RESID 38 (V): H 9.006 9.006 8.055 0.951 RESID 39 (D): N 118.095 118.095 121.284 -3.189 RESID 39 (D): HA 4.626 4.626 4.503 0.123 RESID 39 (D): C 174.577 174.577 175.210 -0.633 RESID 39 (D): CA 54.706 54.706 55.119 -0.413 RESID 39 (D): CB 43.495 43.495 41.944 1.551 RESID 39 (D): H 7.454 7.454 8.285 -0.831 RESID 40 (V): N 121.566 121.566 120.986 0.580 RESID 40 (V): HA 4.897 4.897 4.426 0.471 RESID 40 (V): C 170.928 170.928 174.682 -3.754 RESID 40 (V): CA 60.729 60.729 60.871 -0.142 RESID 40 (V): CB 34.373 34.373 35.470 -1.097 RESID 40 (V): H 7.576 7.576 8.404 -0.828 RESID 41 (I): N 125.247 125.247 128.417 -3.170 RESID 41 (I): HA 4.752 4.752 4.590 0.162 RESID 41 (I): C 175.440 175.440 173.802 1.638 RESID 41 (I): CA 61.609 61.609 60.640 0.969 RESID 41 (I): H 8.929 8.929 9.097 -0.168 RESID 42 (L): N 128.791 128.791 129.716 -0.925 RESID 42 (L): HA 4.387 4.387 4.736 -0.349 RESID 42 (L): C 174.979 174.979 175.549 -0.570 RESID 42 (L): CA 53.345 53.345 53.203 0.142 RESID 42 (L): CB 43.298 43.298 45.317 -2.019 RESID 42 (L): H 8.309 8.309 9.004 -0.695 RESID 43 (S): N 122.753 122.753 121.684 1.069 RESID 43 (S): HA 3.821 3.821 4.380 -0.559 RESID 43 (S): C 173.870 173.870 173.677 0.193 RESID 43 (S): CA 59.707 59.707 58.039 1.668 RESID 43 (S): CB 62.714 62.714 62.847 -0.133 RESID 43 (S): H 8.317 8.317 8.231 0.086 RESID 44 (R): N 128.068 128.068 125.599 2.469 RESID 44 (R): HA 4.763 4.763 4.824 -0.061 RESID 44 (R): C 175.094 175.094 175.460 -0.366 RESID 44 (R): CA 54.100 54.100 54.639 -0.539 RESID 44 (R): CB 34.218 34.218 33.937 0.281 RESID 44 (R): H 8.152 8.152 7.951 0.201 RESID 45 (D): N 123.595 123.595 121.590 2.005 RESID 45 (D): HA 4.172 4.172 4.528 -0.356 RESID 45 (D): C 177.467 177.467 177.047 0.420 RESID 45 (D): CA 54.898 54.898 53.739 1.159 RESID 45 (D): CB 43.568 43.568 43.051 0.517 RESID 45 (D): H 8.628 8.628 8.739 -0.111 RESID 46 (E): N 125.161 125.161 123.767 1.394 RESID 46 (E): HA 3.843 3.843 4.105 -0.262 RESID 46 (E): C 175.690 175.690 177.061 -1.371 RESID 46 (E): CA 58.861 58.861 58.599 0.262 RESID 46 (E): CB 29.636 29.636 29.968 -0.332 RESID 46 (E): H 9.013 9.013 8.957 0.056 RESID 47 (N): N 115.135 115.135 117.336 -2.201 RESID 47 (N): HA 4.842 4.842 4.642 0.200 RESID 47 (N): C 176.655 176.655 176.966 -0.311 RESID 47 (N): CA 54.897 54.897 55.386 -0.490 RESID 47 (N): CB 40.141 40.141 38.917 1.224 RESID 47 (N): H 8.926 8.926 8.149 0.777 RESID 48 (T): N 107.544 107.544 111.807 -4.263 RESID 48 (T): HA 4.400 4.400 4.460 -0.060 RESID 48 (T): C 176.484 176.484 175.495 0.989 RESID 48 (T): CA 61.513 61.513 62.900 -1.387 RESID 48 (T): CB 71.189 71.189 69.753 1.436 RESID 48 (T): H 8.455 8.455 8.770 -0.315 RESID 49 (G): N 111.753 111.753 108.728 3.025 RESID 49 (G): C 173.167 173.167 173.593 -0.426 RESID 49 (G): CA 45.628 45.628 44.812 0.816 RESID 49 (G): H 8.607 8.607 8.086 0.521 RESID 50 (E): N 119.978 119.978 121.043 -1.065 RESID 50 (E): HA 4.071 4.071 4.167 -0.096 RESID 50 (E): C 176.629 176.629 176.119 0.510 RESID 50 (E): CA 56.500 56.500 56.127 0.373 RESID 50 (E): CB 30.927 30.927 30.417 0.510 RESID 50 (E): H 7.796 7.796 8.045 -0.249 RESID 51 (S): N 115.672 115.672 116.217 -0.545 RESID 51 (S): HA 4.205 4.205 4.506 -0.301 RESID 51 (S): C 176.532 176.532 175.071 1.461 RESID 51 (S): CA 58.320 58.320 59.032 -0.712 RESID 51 (S): CB 64.596 64.596 63.670 0.926 RESID 51 (S): H 8.889 8.889 8.875 0.014 RESID 52 (Q): N 123.139 123.139 124.370 -1.231 RESID 52 (Q): HA 4.421 4.421 4.230 0.191 RESID 52 (Q): C 177.396 177.396 176.817 0.579 RESID 52 (Q): CA 55.051 55.051 56.961 -1.910 RESID 52 (Q): CB 29.874 29.874 29.072 0.802 RESID 52 (Q): H 9.078 9.078 8.889 0.189 RESID 53 (G): N 105.904 105.904 106.381 -0.477 RESID 53 (G): C 172.046 172.046 173.637 -1.591 RESID 53 (G): CA 46.550 46.550 44.835 1.715 RESID 53 (G): H 8.851 8.851 8.007 0.844 RESID 54 (F): N 111.888 111.888 118.144 -6.256 RESID 54 (F): HA 5.253 5.253 5.276 -0.023 RESID 54 (F): C 171.570 171.570 173.322 -1.752 RESID 54 (F): CA 55.592 55.592 53.813 1.779 RESID 54 (F): CB 40.806 40.806 40.597 0.208 RESID 54 (F): H 6.827 6.827 7.023 -0.196 RESID 55 (A): N 121.888 121.888 120.450 1.438 RESID 55 (A): HA 5.032 5.032 4.616 0.416 RESID 55 (A): C 172.957 172.957 174.455 -1.498 RESID 55 (A): CA 49.477 49.477 50.962 -1.485 RESID 55 (A): H 8.927 8.927 7.993 0.934 RESID 56 (Y): N 115.049 115.049 116.331 -1.282 RESID 56 (Y): HA 5.602 5.602 5.627 -0.025 RESID 56 (Y): C 175.162 175.162 174.173 0.989 RESID 56 (Y): CA 55.444 55.444 56.498 -1.054 RESID 56 (Y): CB 42.189 42.189 42.303 -0.114 RESID 56 (Y): H 9.020 9.020 9.076 -0.056 RESID 57 (L): N 122.745 122.745 122.653 0.092 RESID 57 (L): HA 4.713 4.713 4.746 -0.033 RESID 57 (L): C 172.371 172.371 174.483 -2.112 RESID 57 (L): CA 54.712 54.712 53.702 1.010 RESID 57 (L): CB 46.754 46.754 46.026 0.728 RESID 57 (L): H 8.706 8.706 8.583 0.123 RESID 58 (K): N 125.469 125.469 125.754 -0.285 RESID 58 (K): HA 4.467 4.467 4.457 0.010 RESID 58 (K): C 175.152 175.152 173.921 1.231 RESID 58 (K): CA 54.494 54.494 54.188 0.305 RESID 58 (K): CB 36.479 36.479 34.708 1.771 RESID 58 (K): H 7.948 7.948 8.740 -0.792 RESID 59 (Y): N 126.261 126.261 122.012 4.249 RESID 59 (Y): HA 5.003 5.003 4.721 0.282 RESID 59 (Y): C 176.020 176.020 173.906 2.114 RESID 59 (Y): CA 57.992 57.992 55.590 2.402 RESID 59 (Y): CB 41.715 41.715 40.563 1.152 RESID 59 (Y): H 8.957 8.957 7.777 1.180 RESID 60 (E): N 120.342 120.342 122.667 -2.325 RESID 60 (E): HA 3.839 3.839 4.422 -0.583 RESID 60 (E): C 175.346 175.346 175.346 0.000 RESID 60 (E): CA 59.057 59.057 55.991 3.066 RESID 60 (E): CB 30.653 30.653 30.096 0.557 RESID 60 (E): H 8.845 8.845 8.559 0.286 RESID 61 (D): N 116.193 116.193 123.523 -7.330 RESID 61 (D): HA 4.915 4.915 4.656 0.259 RESID 61 (D): C 176.659 176.659 175.357 1.302 RESID 61 (D): CA 51.856 51.856 54.358 -2.502 RESID 61 (D): CB 43.726 43.726 42.498 1.228 RESID 61 (D): H 7.922 7.922 8.051 -0.129 RESID 62 (Q): N 125.812 125.812 122.872 2.940 RESID 62 (Q): HA 4.221 4.221 4.221 0.000 RESID 62 (Q): C 178.430 178.430 177.566 0.864 RESID 62 (Q): CA 58.449 58.449 58.893 -0.444 RESID 62 (Q): CB 28.076 28.076 28.989 -0.913 RESID 62 (Q): H 8.964 8.964 8.697 0.267 RESID 63 (R): N 120.943 120.943 119.856 1.087 RESID 63 (R): HA 3.979 3.979 4.058 -0.079 RESID 63 (R): C 179.350 179.350 178.549 0.801 RESID 63 (R): CA 59.398 59.398 59.525 -0.127 RESID 63 (R): CB 29.466 29.466 30.234 -0.768 RESID 63 (R): H 8.965 8.965 8.320 0.645 RESID 64 (S): N 115.358 115.358 113.711 1.647 RESID 64 (S): HA 3.898 3.898 4.130 -0.232 RESID 64 (S): C 174.444 174.444 176.215 -1.771 RESID 64 (S): CA 62.459 62.459 62.045 0.413 RESID 64 (S): CB 62.040 62.040 62.474 -0.434 RESID 64 (S): H 8.065 8.065 9.502 -1.437 RESID 65 (T): N 113.614 113.614 116.510 -2.896 RESID 65 (T): HA 3.751 3.751 4.526 -0.775 RESID 65 (T): C 175.357 175.357 176.783 -1.426 RESID 65 (T): CA 66.292 66.292 65.510 0.782 RESID 65 (T): CB 68.457 68.457 68.767 -0.311 RESID 65 (T): H 7.484 7.484 7.548 -0.064 RESID 66 (I): N 120.736 120.736 122.763 -2.027 RESID 66 (I): HA 3.653 3.653 3.863 -0.210 RESID 66 (I): C 177.518 177.518 178.275 -0.757 RESID 66 (I): CA 64.014 64.014 64.765 -0.751 RESID 66 (I): CB 42.194 42.194 37.481 4.713 RESID 66 (I): H 6.976 6.976 7.405 -0.429 RESID 67 (L): N 117.584 117.584 121.532 -3.948 RESID 67 (L): HA 3.921 3.921 3.926 -0.005 RESID 67 (L): C 179.650 179.650 178.227 1.423 RESID 67 (L): CA 57.452 57.452 58.061 -0.609 RESID 67 (L): CB 42.172 42.172 41.381 0.791 RESID 67 (L): H 7.006 7.006 7.625 -0.619 RESID 68 (A): N 121.025 121.025 120.802 0.223 RESID 68 (A): HA 3.285 3.285 3.696 -0.411 RESID 68 (A): C 179.216 179.216 179.815 -0.599 RESID 68 (A): CA 55.564 55.564 54.858 0.706 RESID 68 (A): CB 18.852 18.852 18.078 0.774 RESID 68 (A): H 8.121 8.121 8.163 -0.042 RESID 69 (V): N 117.799 117.799 118.440 -0.641 RESID 69 (V): HA 3.243 3.243 3.565 -0.322 RESID 69 (V): C 178.541 178.541 178.060 0.481 RESID 69 (V): CA 67.237 67.237 66.955 0.282 RESID 69 (V): CB 31.679 31.679 30.920 0.759 RESID 69 (V): H 8.012 8.012 8.255 -0.243 RESID 70 (D): N 117.013 117.013 117.338 -0.325 RESID 70 (D): HA 4.339 4.339 4.395 -0.056 RESID 70 (D): C 178.330 178.330 177.156 1.174 RESID 70 (D): CA 57.131 57.131 57.195 -0.064 RESID 70 (D): CB 40.465 40.465 40.644 -0.179 RESID 70 (D): H 8.216 8.216 7.901 0.315 RESID 71 (N): N 112.777 112.777 117.181 -4.404 RESID 71 (N): HA 4.587 4.587 4.538 0.049 RESID 71 (N): C 176.314 176.314 176.932 -0.618 RESID 71 (N): CA 55.474 55.474 55.531 -0.057 RESID 71 (N): CB 40.592 40.592 39.463 1.129 RESID 71 (N): H 7.582 7.582 8.141 -0.559 RESID 72 (L): N 116.551 116.551 117.730 -1.179 RESID 72 (L): HA 4.494 4.494 4.415 0.079 RESID 72 (L): C 177.500 177.500 176.605 0.895 RESID 72 (L): CA 54.590 54.590 55.050 -0.460 RESID 72 (L): CB 42.862 42.862 42.942 -0.080 RESID 72 (L): H 8.201 8.201 8.006 0.195 RESID 73 (N): N 118.974 118.974 118.367 0.607 RESID 73 (N): HA 4.392 4.392 4.675 -0.283 RESID 73 (N): C 177.151 177.151 176.590 0.561 RESID 73 (N): CA 56.276 56.276 55.097 1.179 RESID 73 (N): CB 38.853 38.853 38.410 0.443 RESID 73 (N): H 7.406 7.406 8.016 -0.610 RESID 74 (G): N 116.478 116.478 114.023 2.455 RESID 74 (G): C 172.756 172.756 173.755 -0.999 RESID 74 (G): CA 45.662 45.662 45.153 0.509 RESID 74 (G): H 9.106 9.106 9.017 0.089 RESID 75 (F): N 123.853 123.853 122.051 1.802 RESID 75 (F): HA 4.328 4.328 4.639 -0.311 RESID 75 (F): C 175.065 175.065 174.289 0.776 RESID 75 (F): CA 58.371 58.371 56.655 1.716 RESID 75 (F): CB 40.947 40.947 40.802 0.145 RESID 75 (F): H 8.074 8.074 8.155 -0.081 RESID 76 (K): N 126.700 126.700 126.571 0.129 RESID 76 (K): HA 4.536 4.536 4.874 -0.338 RESID 76 (K): C 175.395 175.395 175.605 -0.210 RESID 76 (K): CA 56.227 56.227 54.870 1.357 RESID 76 (K): CB 32.969 32.969 32.512 0.457 RESID 76 (K): H 7.766 7.766 7.950 -0.184 RESID 77 (I): N 120.686 120.686 125.199 -4.513 RESID 77 (I): HA 4.231 4.231 4.123 0.108 RESID 77 (I): C 177.605 177.605 176.402 1.203 RESID 77 (I): CA 59.981 59.981 59.963 0.018 RESID 77 (I): CB 40.409 40.409 38.502 1.907 RESID 77 (I): H 8.005 8.005 8.908 -0.903 RESID 78 (G): N 118.352 118.352 117.119 1.233 RESID 78 (G): C 175.639 175.639 175.216 0.423 RESID 78 (G): CA 47.227 47.227 45.348 1.879 RESID 78 (G): H 9.800 9.800 8.751 1.049 RESID 79 (G): N 104.167 104.167 105.615 -1.448 RESID 79 (G): C 173.371 173.371 174.127 -0.756 RESID 79 (G): CA 45.037 45.037 44.592 0.445 RESID 79 (G): H 8.795 8.795 8.140 0.655 RESID 80 (R): N 119.090 119.090 121.396 -2.306 RESID 80 (R): HA 4.590 4.590 4.604 -0.014 RESID 80 (R): C 174.563 174.563 174.564 -0.001 RESID 80 (R): CA 54.615 54.615 54.449 0.167 RESID 80 (R): CB 33.487 33.487 32.222 1.265 RESID 80 (R): H 7.281 7.281 7.582 -0.301 RESID 81 (A): N 126.039 126.039 125.110 0.929 RESID 81 (A): HA 4.216 4.216 4.896 -0.680 RESID 81 (A): C 177.149 177.149 177.098 0.051 RESID 81 (A): CA 51.081 51.081 51.048 0.033 RESID 81 (A): CB 19.226 19.226 19.752 -0.526 RESID 81 (A): H 8.651 8.651 8.448 0.203 RESID 82 (L): N 125.451 125.451 124.343 1.108 RESID 82 (L): HA 4.390 4.390 4.431 -0.041 RESID 82 (L): C 177.498 177.498 176.441 1.057 RESID 82 (L): CA 56.065 56.065 54.601 1.464 RESID 82 (L): CB 43.267 43.267 42.898 0.368 RESID 82 (L): H 8.805 8.805 8.769 0.036 RESID 83 (K): N 123.253 123.253 125.824 -2.571 RESID 83 (K): C 174.892 174.892 175.039 -0.147 RESID 83 (K): CA 54.892 54.892 54.736 0.155 RESID 83 (K): H 7.768 7.768 8.662 -0.894 RESID 84 (I): N 125.577 125.577 126.432 -0.855 RESID 84 (I): HA 5.581 5.581 5.434 0.147 RESID 84 (I): C 174.901 174.901 175.798 -0.897 RESID 84 (I): CA 58.803 58.803 58.081 0.722 RESID 84 (I): CB 40.306 40.306 39.197 1.109 RESID 84 (I): H 8.616 8.616 8.071 0.545 RESID 85 (D): N 125.373 125.373 124.796 0.577 RESID 85 (D): HA 4.909 4.909 4.871 0.038 RESID 85 (D): C 174.826 174.826 174.238 0.588 RESID 85 (D): CA 52.372 52.372 52.108 0.264 RESID 85 (D): CB 45.290 45.290 44.639 0.651 RESID 85 (D): H 8.907 8.907 8.582 0.325 RESID 86 (H): N 121.396 121.396 122.719 -1.323 RESID 86 (H): CA 57.540 57.540 57.855 -0.315 RESID 86 (H): CB 30.985 30.985 30.609 0.376 RESID 86 (H): H 8.970 8.970 8.713 0.257 RESID 87 (T): N 116.761 116.761 117.613 -0.852 RESID 87 (T): HA 4.652 4.652 4.700 -0.048 RESID 87 (T): C 171.272 171.272 172.286 -1.014 RESID 87 (T): CA 60.710 60.710 60.649 0.061 RESID 87 (T): CB 69.764 69.764 71.032 -1.268 RESID 87 (T): H 8.557 8.557 8.385 0.172 RESID 88 (F): N 120.343 120.343 119.453 0.890 RESID 88 (F): HA 5.273 5.273 5.112 0.161 RESID 88 (F): C 174.288 174.288 173.084 1.204 RESID 88 (F): CA 55.959 55.959 54.407 1.552 RESID 88 (F): CB 41.079 41.079 41.536 -0.457 RESID 88 (F): H 8.114 8.114 8.150 -0.036 RESID 89 (Y): N 123.043 123.043 121.177 1.866 RESID 89 (Y): HA 4.026 4.026 4.264 -0.238 RESID 89 (Y): C 173.155 173.155 173.069 0.086 RESID 89 (Y): CA 57.493 57.493 57.219 0.274 RESID 89 (Y): CB 39.829 39.829 41.874 -2.045 RESID 89 (Y): H 8.176 8.176 8.426 -0.250 RESID 90 (R): N 129.004 129.004 125.636 3.368 RESID 90 (R): HA 4.398 4.398 4.582 -0.184 RESID 90 (R): CA 51.548 51.548 52.763 -1.215 RESID 90 (R): CB 30.882 30.882 31.015 -0.133 RESID 90 (R): H 7.078 7.078 7.787 -0.709 RESID 91 (P): HA 4.155 4.155 4.508 -0.353 RESID 91 (P): C 176.340 176.340 176.638 -0.298 RESID 91 (P): CA 62.454 62.454 62.544 -0.090 RESID 91 (P): CB 33.072 33.072 31.776 1.296 RESID 92 (K): N 119.682 119.682 123.955 -4.273 RESID 92 (K): CA 54.711 54.711 54.531 0.180 RESID 92 (K): H 8.644 8.644 8.401 0.243 RESID 93 (R): C 178.899 178.899 178.281 0.618 RESID 93 (R): CA 59.125 59.125 58.879 0.246 RESID 94 (S): N 112.166 112.166 114.061 -1.895 RESID 94 (S): HA 4.176 4.176 4.329 -0.153 RESID 94 (S): C 175.776 175.776 175.220 0.556 RESID 94 (S): CA 60.031 60.031 60.787 -0.756 RESID 94 (S): CB 62.152 62.152 63.138 -0.986 RESID 94 (S): H 8.299 8.299 8.315 -0.016 RESID 95 (L): N 122.179 122.179 121.141 1.038 RESID 95 (L): HA 4.651 4.651 4.648 0.003 RESID 95 (L): C 175.381 175.381 176.803 -1.422 RESID 95 (L): CA 53.934 53.934 53.520 0.413 RESID 95 (L): CB 41.861 41.861 41.173 0.688 RESID 95 (L): H 7.159 7.159 7.557 -0.398 RESID 96 (Q): N 118.834 118.834 120.347 -1.513 RESID 96 (Q): HA 4.030 4.030 4.225 -0.195 RESID 96 (Q): C 177.751 177.751 177.598 0.153 RESID 96 (Q): CA 60.705 60.705 59.187 1.518 RESID 96 (Q): CB 28.822 28.822 28.344 0.478 RESID 96 (Q): H 7.329 7.329 7.771 -0.442 RESID 97 (K): N 116.469 116.469 119.456 -2.987 RESID 97 (K): HA 4.060 4.060 4.102 -0.042 RESID 97 (K): C 179.164 179.164 178.473 0.691 RESID 97 (K): CA 59.430 59.430 59.090 0.340 RESID 97 (K): CB 31.511 31.511 32.194 -0.683 RESID 97 (K): H 8.614 8.614 8.265 0.349 RESID 98 (Y): N 124.165 124.165 122.209 1.956 RESID 98 (Y): HA 4.079 4.079 4.059 0.020 RESID 98 (Y): C 177.316 177.316 177.550 -0.234 RESID 98 (Y): CA 62.205 62.205 61.541 0.664 RESID 98 (Y): CB 37.162 37.162 38.154 -0.992 RESID 98 (Y): H 7.585 7.585 7.899 -0.314 RESID 99 (Y): N 117.955 117.955 117.210 0.745 RESID 99 (Y): HA 5.078 5.078 3.960 1.118 RESID 99 (Y): C 180.957 180.957 178.209 2.748 RESID 99 (Y): CA 57.741 57.741 61.397 -3.656 RESID 99 (Y): CB 37.083 37.083 37.781 -0.698 RESID 99 (Y): H 8.660 8.660 7.660 1.000 RESID 100 (E): N 118.796 118.796 120.319 -1.523 RESID 100 (E): HA 4.024 4.024 3.933 0.091 RESID 100 (E): C 178.571 178.571 178.590 -0.019 RESID 100 (E): CA 59.400 59.400 59.324 0.076 RESID 100 (E): CB 29.660 29.660 29.665 -0.005 RESID 100 (E): H 8.263 8.263 8.158 0.105 RESID 101 (A): N 123.346 123.346 122.207 1.139 RESID 101 (A): HA 4.244 4.244 4.326 -0.082 RESID 101 (A): C 181.331 181.331 179.850 1.481 RESID 101 (A): CA 54.851 54.851 54.918 -0.067 RESID 101 (A): CB 18.559 18.559 18.527 0.032 RESID 101 (A): H 7.966 7.966 8.157 -0.191 RESID 102 (V): N 120.241 120.241 117.743 2.498 RESID 102 (V): HA 3.713 3.713 3.742 -0.029 RESID 102 (V): C 176.967 176.967 177.591 -0.624 RESID 102 (V): CA 67.433 67.433 65.153 2.280 RESID 102 (V): CB 31.721 31.721 31.183 0.538 RESID 102 (V): H 8.331 8.331 8.006 0.325 RESID 103 (K): N 120.001 120.001 120.804 -0.803 RESID 103 (K): HA 3.859 3.859 4.094 -0.235 RESID 103 (K): C 178.500 178.500 178.327 0.173 RESID 103 (K): CA 59.652 59.652 58.893 0.759 RESID 103 (K): CB 32.040 32.040 32.249 -0.209 RESID 103 (K): H 8.201 8.201 7.630 0.571 RESID 104 (E): N 116.335 116.335 118.321 -1.986 RESID 104 (E): HA 3.928 3.928 4.093 -0.165 RESID 104 (E): C 178.645 178.645 179.123 -0.478 RESID 104 (E): CA 59.110 59.110 59.267 -0.157 RESID 104 (E): CB 29.607 29.607 29.217 0.390 RESID 104 (E): H 7.909 7.909 8.271 -0.362 RESID 105 (E): N 119.210 119.210 118.774 0.436 RESID 105 (E): HA 3.844 3.844 4.290 -0.446 RESID 105 (E): C 178.613 178.613 178.572 0.041 RESID 105 (E): CA 58.162 58.162 57.694 0.468 RESID 105 (E): CB 29.754 29.754 29.731 0.023 RESID 105 (E): H 7.257 7.257 7.703 -0.446 RESID 106 (L): N 117.408 117.408 123.054 -5.646 RESID 106 (L): HA 3.976 3.976 3.958 0.018 RESID 106 (L): C 178.646 178.646 178.148 0.498 RESID 106 (L): CA 56.699 56.699 58.480 -1.781 RESID 106 (L): CB 40.455 40.455 41.910 -1.455 RESID 106 (L): H 8.169 8.169 7.838 0.331 RESID 107 (D): N 119.073 119.073 117.473 1.600 RESID 107 (D): HA 4.521 4.521 4.265 0.256 RESID 107 (D): C 177.069 177.069 178.352 -1.283 RESID 107 (D): CA 55.099 55.099 58.135 -3.036 RESID 107 (D): CB 40.670 40.670 40.664 0.006 RESID 107 (D): H 8.003 8.003 7.885 0.118 RESID 108 (R): N 120.705 120.705 119.222 1.483 RESID 108 (R): HA 4.067 4.067 4.052 0.015 RESID 108 (R): C 176.990 176.990 178.181 -1.191 RESID 108 (R): CA 57.517 57.517 58.985 -1.468 RESID 108 (R): CB 30.407 30.407 30.157 0.249 RESID 108 (R): H 7.603 7.603 7.613 -0.010 RESID 109 (D): N 120.246 120.246 119.382 0.864 RESID 109 (D): HA 4.521 4.521 4.453 0.068 RESID 109 (D): C 176.630 176.630 178.189 -1.559 RESID 109 (D): CA 55.028 55.028 56.710 -1.682 RESID 109 (D): CB 40.936 40.936 40.969 -0.033 RESID 109 (D): H 8.226 8.226 7.906 0.320 RESID 110 (I): N 120.386 120.386 118.050 2.336 RESID 110 (I): HA 3.987 3.987 3.934 0.053 RESID 110 (I): C 176.996 176.996 176.220 0.776 RESID 110 (I): CA 62.241 62.241 62.529 -0.288 RESID 110 (I): CB 38.359 38.359 38.638 -0.279 RESID 110 (I): H 7.863 7.863 7.847 0.016 RESID 111 (V): N 122.548 122.548 114.172 8.376 RESID 111 (V): HA 3.946 3.946 3.841 0.105 RESID 111 (V): C 176.938 176.938 175.875 1.063 RESID 111 (V): CA 63.499 63.499 63.346 0.153 RESID 111 (V): CB 32.223 32.223 29.697 2.526 RESID 111 (V): H 8.016 8.016 7.549 0.467 RESID 112 (S): N 117.984 117.984 117.111 0.873 RESID 112 (S): HA 4.317 4.317 4.476 -0.159 RESID 112 (S): C 175.154 175.154 173.863 1.291 RESID 112 (S): CA 59.025 59.025 58.876 0.149 RESID 112 (S): CB 63.419 63.419 62.576 0.843 RESID 112 (S): H 8.187 8.187 7.710 0.477 RESID 113 (K): N 122.727 122.727 124.529 -1.802 RESID 113 (K): HA 4.209 4.209 4.470 -0.261 RESID 113 (K): C 176.713 176.713 176.814 -0.101 RESID 113 (K): CA 56.844 56.844 56.361 0.483 RESID 113 (K): CB 32.794 32.794 32.917 -0.124 RESID 113 (K): H 8.152 8.152 7.944 0.208 RESID 114 (N): N 118.886 118.886 120.106 -1.220 RESID 114 (N): C 175.227 175.227 176.004 -0.777 RESID 114 (N): CA 53.549 53.549 56.306 -2.756 RESID 114 (N): H 8.261 8.261 8.706 -0.445 RESID 115 (N): N 119.345 119.345 116.547 2.798 RESID 115 (N): C 174.896 174.896 175.894 -0.998 RESID 115 (N): CA 53.476 53.476 54.431 -0.955 RESID 115 (N): H 8.257 8.257 8.251 0.006 RESID 116 (A): N 123.669 123.669 121.393 2.276 RESID 116 (A): HA 4.254 4.254 4.250 0.004 RESID 116 (A): C 177.567 177.567 177.783 -0.216 RESID 116 (A): CA 52.678 52.678 53.434 -0.755 RESID 116 (A): CB 19.243 19.243 19.253 -0.010 RESID 116 (A): H 8.094 8.094 8.181 -0.087 RESID 117 (E): N 120.083 120.083 117.302 2.781 RESID 117 (E): C 175.564 175.564 174.794 0.770 RESID 117 (E): CA 56.602 56.602 55.259 1.343 RESID 117 (E): H 8.221 8.221 7.912 0.309 N HA C CA CB H RESID 3 (M): -0.265 -0.094 0.129 0.059 0.097 0.208 RESID 4 (G): 1.042 ----- -0.198 0.789 ----- 0.398 RESID 5 (N): -3.409 0.020 -1.125 -1.029 -0.212 -0.454 RESID 6 (E): 1.007 0.100 -0.119 -1.837 0.858 0.055 RESID 7 (Y): 2.325 -0.602 0.039 1.111 1.355 0.305 RESID 8 (K): -2.905 -0.102 -0.226 -0.454 0.926 -0.071 RESID 9 (D): -4.748 -0.111 -0.620 -1.448 -0.256 -0.400 RESID 10 (N): 2.577 0.018 0.241 -0.330 -0.364 0.069 RESID 11 (A): 0.224 0.185 ----- 0.735 1.358 0.479 RESID 12 (Y): ----- -0.441 2.355 0.674 -0.728 ----- RESID 13 (I): -2.529 -0.114 0.239 1.032 -1.389 0.654 RESID 14 (Y): -3.254 -0.204 -0.717 -1.352 0.296 0.127 RESID 15 (I): 0.942 -0.466 -1.968 -0.099 -0.428 0.227 RESID 16 (G): -0.126 ----- -0.428 -0.501 ----- 1.356 RESID 17 (N): -3.663 -0.271 -0.083 -0.791 -0.119 0.041 RESID 18 (L): -11.395 -0.552 1.460 0.580 -1.527 -0.576 RESID 19 (N): 5.208 -0.452 1.300 0.879 -0.371 0.269 RESID 20 (R): 4.993 -0.232 -0.897 -0.057 -0.766 0.218 RESID 21 (E): 1.047 -0.027 1.152 0.672 1.214 0.777 RESID 22 (L): -7.613 0.101 2.589 0.897 -0.244 -0.060 RESID 23 (T): -4.086 -0.248 -0.665 -0.681 1.358 0.896 RESID 24 (E): -1.964 -0.463 -0.201 3.736 -1.778 0.701 RESID 25 (G): -3.501 ----- -0.770 0.374 ----- -0.051 RESID 26 (D): -0.346 0.089 -0.640 -0.524 0.910 0.236 RESID 27 (I): -1.190 -0.187 0.191 0.452 -0.458 0.281 RESID 28 (L): -0.731 -0.358 0.935 0.604 -0.407 0.247 RESID 29 (T): 3.084 -0.268 0.114 0.735 -0.125 0.569 RESID 30 (V): -0.248 -0.059 0.279 0.084 1.797 0.150 RESID 31 (F): -5.043 -0.608 2.027 1.147 -0.911 0.706 RESID 32 (S): 4.528 0.800 -3.132 -0.066 0.108 0.094 RESID 33 (E): -3.340 -0.245 -0.524 0.248 0.896 -0.971 RESID 34 (Y): -6.479 -0.028 -2.364 -0.417 1.045 -0.923 RESID 35 (G): -1.015 ----- -3.444 -0.541 ----- -0.471 RESID 36 (V): 0.611 0.113 ----- 0.882 0.551 0.825 RESID 37 (P): ----- -0.176 0.148 -0.075 0.269 ----- RESID 38 (V): -8.380 -0.033 -0.192 1.414 -1.882 0.951 RESID 39 (D): -3.189 0.123 -0.633 -0.413 1.551 -0.831 RESID 40 (V): 0.580 0.471 -3.754 -0.142 -1.097 -0.828 RESID 41 (I): -3.170 0.162 1.638 0.969 ----- -0.168 RESID 42 (L): -0.925 -0.349 -0.570 0.142 -2.019 -0.695 RESID 43 (S): 1.069 -0.559 0.193 1.668 -0.133 0.086 RESID 44 (R): 2.469 -0.061 -0.366 -0.539 0.281 0.201 RESID 45 (D): 2.005 -0.356 0.420 1.159 0.517 -0.111 RESID 46 (E): 1.394 -0.262 -1.371 0.262 -0.332 0.056 RESID 47 (N): -2.201 0.200 -0.311 -0.490 1.224 0.777 RESID 48 (T): -4.263 -0.060 0.989 -1.387 1.436 -0.315 RESID 49 (G): 3.025 ----- -0.426 0.816 ----- 0.521 RESID 50 (E): -1.065 -0.096 0.510 0.373 0.510 -0.249 RESID 51 (S): -0.545 -0.301 1.461 -0.712 0.926 0.014 RESID 52 (Q): -1.231 0.191 0.579 -1.910 0.802 0.189 RESID 53 (G): -0.477 ----- -1.591 1.715 ----- 0.844 RESID 54 (F): -6.256 -0.023 -1.752 1.779 0.208 -0.196 RESID 55 (A): 1.438 0.416 -1.498 -1.485 ----- 0.934 RESID 56 (Y): -1.282 -0.025 0.989 -1.054 -0.114 -0.056 RESID 57 (L): 0.092 -0.033 -2.112 1.010 0.728 0.123 RESID 58 (K): -0.285 0.010 1.231 0.305 1.771 -0.792 RESID 59 (Y): 4.249 0.282 2.114 2.402 1.152 1.180 RESID 60 (E): -2.325 -0.583 0.000 3.066 0.557 0.286 RESID 61 (D): -7.330 0.259 1.302 -2.502 1.228 -0.129 RESID 62 (Q): 2.940 0.000 0.864 -0.444 -0.913 0.267 RESID 63 (R): 1.087 -0.079 0.801 -0.127 -0.768 0.645 RESID 64 (S): 1.647 -0.232 -1.771 0.413 -0.434 -1.437 RESID 65 (T): -2.896 -0.775 -1.426 0.782 -0.311 -0.064 RESID 66 (I): -2.027 -0.210 -0.757 -0.751 4.713 -0.429 RESID 67 (L): -3.948 -0.005 1.423 -0.609 0.791 -0.619 RESID 68 (A): 0.223 -0.411 -0.599 0.706 0.774 -0.042 RESID 69 (V): -0.641 -0.322 0.481 0.282 0.759 -0.243 RESID 70 (D): -0.325 -0.056 1.174 -0.064 -0.179 0.315 RESID 71 (N): -4.404 0.049 -0.618 -0.057 1.129 -0.559 RESID 72 (L): -1.179 0.079 0.895 -0.460 -0.080 0.195 RESID 73 (N): 0.607 -0.283 0.561 1.179 0.443 -0.610 RESID 74 (G): 2.455 ----- -0.999 0.509 ----- 0.089 RESID 75 (F): 1.802 -0.311 0.776 1.716 0.145 -0.081 RESID 76 (K): 0.129 -0.338 -0.210 1.357 0.457 -0.184 RESID 77 (I): -4.513 0.108 1.203 0.018 1.907 -0.903 RESID 78 (G): 1.233 ----- 0.423 1.879 ----- 1.049 RESID 79 (G): -1.448 ----- -0.756 0.445 ----- 0.655 RESID 80 (R): -2.306 -0.014 -0.001 0.167 1.265 -0.301 RESID 81 (A): 0.929 -0.680 0.051 0.033 -0.526 0.203 RESID 82 (L): 1.108 -0.041 1.057 1.464 0.368 0.036 RESID 83 (K): -2.571 ----- -0.147 0.155 ----- -0.894 RESID 84 (I): -0.855 0.147 -0.897 0.722 1.109 0.545 RESID 85 (D): 0.577 0.038 0.588 0.264 0.651 0.325 RESID 86 (H): -1.323 ----- ----- -0.315 0.376 0.257 RESID 87 (T): -0.852 -0.048 -1.014 0.061 -1.268 0.172 RESID 88 (F): 0.890 0.161 1.204 1.552 -0.457 -0.036 RESID 89 (Y): 1.866 -0.238 0.086 0.274 -2.045 -0.250 RESID 90 (R): 3.368 -0.184 ----- -1.215 -0.133 -0.709 RESID 91 (P): ----- -0.353 -0.298 -0.090 1.296 ----- RESID 92 (K): -4.273 ----- ----- 0.180 ----- 0.243 RESID 93 (R): ----- ----- 0.618 0.246 ----- ----- RESID 94 (S): -1.895 -0.153 0.556 -0.756 -0.986 -0.016 RESID 95 (L): 1.038 0.003 -1.422 0.413 0.688 -0.398 RESID 96 (Q): -1.513 -0.195 0.153 1.518 0.478 -0.442 RESID 97 (K): -2.987 -0.042 0.691 0.340 -0.683 0.349 RESID 98 (Y): 1.956 0.020 -0.234 0.664 -0.992 -0.314 RESID 99 (Y): 0.745 1.118 2.748 -3.656 -0.698 1.000 RESID 100 (E): -1.523 0.091 -0.019 0.076 -0.005 0.105 RESID 101 (A): 1.139 -0.082 1.481 -0.067 0.032 -0.191 RESID 102 (V): 2.498 -0.029 -0.624 2.280 0.538 0.325 RESID 103 (K): -0.803 -0.235 0.173 0.759 -0.209 0.571 RESID 104 (E): -1.986 -0.165 -0.478 -0.157 0.390 -0.362 RESID 105 (E): 0.436 -0.446 0.041 0.468 0.023 -0.446 RESID 106 (L): -5.646 0.018 0.498 -1.781 -1.455 0.331 RESID 107 (D): 1.600 0.256 -1.283 -3.036 0.006 0.118 RESID 108 (R): 1.483 0.015 -1.191 -1.468 0.249 -0.010 RESID 109 (D): 0.864 0.068 -1.559 -1.682 -0.033 0.320 RESID 110 (I): 2.336 0.053 0.776 -0.288 -0.279 0.016 RESID 111 (V): 8.376 0.105 1.063 0.153 2.526 0.467 RESID 112 (S): 0.873 -0.159 1.291 0.149 0.843 0.477 RESID 113 (K): -1.802 -0.261 -0.101 0.483 -0.124 0.208 RESID 114 (N): -1.220 ----- -0.777 -2.756 ----- -0.445 RESID 115 (N): 2.798 ----- -0.998 -0.955 ----- 0.006 RESID 116 (A): 2.276 0.004 -0.216 -0.755 -0.010 -0.087 RESID 117 (E): 2.781 ----- 0.770 1.343 ----- 0.309 DATA CS_STAT_INFO N RMS: 3.084 ppm Count: 111 Average Difference: 0.610 +/- 3.036 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 118 Average Difference: 0.065 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.163 ppm Count: 111 Average Difference: 0.033 +/- 1.168 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 116 Average Difference: -0.125 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 1.033 ppm Count: 99 Average Difference: -0.193 +/- 1.020 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 111 Average Difference: -0.065 +/- 0.508 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.286 4.286 4.685 -0.399 RESID 2 (A): C 177.853 177.853 176.667 1.186 RESID 2 (A): CA 52.661 52.661 51.699 0.962 RESID 2 (A): CB 19.308 19.308 19.619 -0.311 RESID 3 (M): N 119.404 119.404 122.926 -3.522 RESID 3 (M): HA 4.435 4.435 4.480 -0.045 RESID 3 (M): C 176.731 176.731 176.620 0.111 RESID 3 (M): CA 55.503 55.503 55.253 0.250 RESID 3 (M): CB 32.795 32.795 33.761 -0.966 RESID 3 (M): H 8.530 8.530 8.427 0.103 RESID 4 (G): N 109.968 109.968 108.351 1.617 RESID 4 (G): C 174.057 174.057 174.823 -0.766 RESID 4 (G): CA 45.363 45.363 44.621 0.742 RESID 4 (G): H 8.414 8.414 8.209 0.205 RESID 5 (N): N 118.659 118.659 122.213 -3.554 RESID 5 (N): HA 4.606 4.606 4.166 0.440 RESID 5 (N): C 175.443 175.443 175.549 -0.106 RESID 5 (N): CA 53.530 53.530 53.710 -0.180 RESID 5 (N): CB 38.876 38.876 38.554 0.322 RESID 5 (N): H 8.326 8.326 8.361 -0.035 RESID 6 (E): N 120.909 120.909 116.443 4.466 RESID 6 (E): HA 4.097 4.097 4.383 -0.286 RESID 6 (E): C 176.261 176.261 175.131 1.130 RESID 6 (E): CA 57.171 57.171 55.815 1.357 RESID 6 (E): CB 29.715 29.715 29.740 -0.025 RESID 6 (E): H 8.633 8.633 7.902 0.731 RESID 7 (Y): N 120.283 120.283 116.481 3.802 RESID 7 (Y): HA 4.440 4.440 4.186 0.254 RESID 7 (Y): C 175.789 175.789 176.147 -0.358 RESID 7 (Y): CA 58.061 58.061 58.662 -0.601 RESID 7 (Y): CB 38.193 38.193 36.102 2.091 RESID 7 (Y): H 8.069 8.069 7.037 1.032 RESID 8 (K): N 121.780 121.780 116.890 4.890 RESID 8 (K): HA 4.107 4.107 4.224 -0.117 RESID 8 (K): C 175.970 175.970 175.845 0.125 RESID 8 (K): CA 56.550 56.550 56.401 0.149 RESID 8 (K): CB 33.141 33.141 30.176 2.965 RESID 8 (K): H 7.868 7.868 8.086 -0.218 RESID 9 (D): N 119.825 119.825 120.482 -0.657 RESID 9 (D): HA 4.577 4.577 4.731 -0.154 RESID 9 (D): C 175.979 175.979 176.858 -0.879 RESID 9 (D): CA 54.608 54.608 54.324 0.284 RESID 9 (D): CB 41.455 41.455 41.268 0.187 RESID 9 (D): H 8.164 8.164 8.312 -0.148 RESID 10 (N): N 119.410 119.410 117.852 1.558 RESID 10 (N): HA 4.935 4.935 4.865 0.070 RESID 10 (N): C 174.654 174.654 174.403 0.251 RESID 10 (N): CA 52.792 52.792 53.208 -0.416 RESID 10 (N): CB 38.554 38.554 38.362 0.192 RESID 10 (N): H 8.284 8.284 8.557 -0.273 RESID 11 (A): N 122.716 122.716 123.258 -0.542 RESID 11 (A): HA 4.521 4.521 4.488 0.033 RESID 11 (A): CA 53.148 53.148 51.504 1.644 RESID 11 (A): CB 19.223 19.223 18.764 0.459 RESID 11 (A): H 8.260 8.260 7.135 1.125 RESID 12 (Y): HA 4.943 4.943 5.095 -0.152 RESID 12 (Y): C 177.075 177.075 174.199 2.876 RESID 12 (Y): CA 57.314 57.314 57.218 0.096 RESID 12 (Y): CB 42.614 42.614 42.860 -0.246 RESID 13 (I): N 114.211 114.211 119.645 -5.434 RESID 13 (I): HA 4.981 4.981 5.236 -0.255 RESID 13 (I): C 174.500 174.500 174.036 0.464 RESID 13 (I): CA 60.380 60.380 58.929 1.450 RESID 13 (I): CB 39.792 39.792 41.201 -1.409 RESID 13 (I): H 9.358 9.358 9.016 0.342 RESID 14 (Y): N 124.891 124.891 127.900 -3.009 RESID 14 (Y): HA 4.579 4.579 4.823 -0.244 RESID 14 (Y): C 173.192 173.192 173.928 -0.736 RESID 14 (Y): CA 56.202 56.202 57.076 -0.874 RESID 14 (Y): CB 40.163 40.163 40.193 -0.030 RESID 14 (Y): H 9.163 9.163 9.178 -0.015 RESID 15 (I): N 127.801 127.801 127.463 0.338 RESID 15 (I): HA 4.210 4.210 5.085 -0.875 RESID 15 (I): C 173.823 173.823 175.889 -2.066 RESID 15 (I): CA 59.616 59.616 59.208 0.408 RESID 15 (I): CB 39.735 39.735 39.976 -0.241 RESID 15 (I): H 8.569 8.569 8.334 0.235 RESID 16 (G): N 112.441 112.441 113.090 -0.649 RESID 16 (G): C 173.159 173.159 173.705 -0.546 RESID 16 (G): CA 43.244 43.244 43.030 0.214 RESID 16 (G): H 9.354 9.354 8.160 1.194 RESID 17 (N): N 114.797 114.797 119.171 -4.374 RESID 17 (N): HA 4.347 4.347 4.810 -0.463 RESID 17 (N): C 174.834 174.834 175.845 -1.011 RESID 17 (N): CA 53.214 53.214 53.927 -0.713 RESID 17 (N): CB 37.826 37.826 37.853 -0.027 RESID 17 (N): H 8.552 8.552 8.556 -0.004 RESID 18 (L): N 114.526 114.526 126.173 -11.647 RESID 18 (L): HA 3.994 3.994 4.528 -0.534 RESID 18 (L): C 177.948 177.948 176.826 1.122 RESID 18 (L): CA 53.772 53.772 54.026 -0.254 RESID 18 (L): CB 42.385 42.385 44.135 -1.750 RESID 18 (L): H 7.743 7.743 8.779 -1.036 RESID 19 (N): N 122.718 122.718 118.052 4.666 RESID 19 (N): HA 4.302 4.302 4.963 -0.660 RESID 19 (N): C 178.040 178.040 175.414 2.626 RESID 19 (N): CA 54.421 54.421 52.431 1.990 RESID 19 (N): CB 38.580 38.580 39.811 -1.231 RESID 19 (N): H 8.758 8.758 8.436 0.322 RESID 20 (R): N 128.821 128.821 122.280 6.541 RESID 20 (R): HA 3.790 3.790 4.099 -0.309 RESID 20 (R): C 175.566 175.566 177.014 -1.448 RESID 20 (R): CA 58.775 58.775 58.791 -0.016 RESID 20 (R): CB 29.642 29.642 30.404 -0.762 RESID 20 (R): H 8.997 8.997 8.715 0.282 RESID 21 (E): N 117.438 117.438 116.513 0.925 RESID 21 (E): HA 4.214 4.214 4.187 0.027 RESID 21 (E): C 177.076 177.076 176.517 0.559 RESID 21 (E): CA 56.677 56.677 56.993 -0.316 RESID 21 (E): CB 30.451 30.451 29.308 1.143 RESID 21 (E): H 9.043 9.043 8.447 0.596 RESID 22 (L): N 116.311 116.311 123.243 -6.932 RESID 22 (L): HA 4.491 4.491 4.427 0.064 RESID 22 (L): C 178.389 178.389 175.867 2.522 RESID 22 (L): CA 55.496 55.496 54.656 0.840 RESID 22 (L): CB 42.148 42.148 42.396 -0.248 RESID 22 (L): H 7.183 7.183 7.096 0.087 RESID 23 (T): N 113.850 113.850 119.186 -5.336 RESID 23 (T): HA 4.289 4.289 4.538 -0.249 RESID 23 (T): C 175.229 175.229 175.498 -0.269 RESID 23 (T): CA 59.895 59.895 60.212 -0.317 RESID 23 (T): CB 71.989 71.989 70.644 1.345 RESID 23 (T): H 8.743 8.743 7.876 0.867 RESID 24 (E): N 119.724 119.724 119.233 0.491 RESID 24 (E): HA 3.591 3.591 4.189 -0.598 RESID 24 (E): C 178.597 178.597 178.400 0.197 RESID 24 (E): CA 63.490 63.490 58.531 4.959 RESID 24 (E): CB 27.433 27.433 29.218 -1.784 RESID 24 (E): H 9.641 9.641 8.890 0.751 RESID 25 (G): N 104.430 104.430 108.510 -4.080 RESID 25 (G): C 175.425 175.425 175.768 -0.343 RESID 25 (G): CA 47.334 47.334 46.913 0.422 RESID 25 (G): H 8.423 8.423 7.696 0.727 RESID 26 (D): N 123.128 123.128 122.937 0.191 RESID 26 (D): HA 4.530 4.530 4.489 0.041 RESID 26 (D): C 177.878 177.878 178.504 -0.626 RESID 26 (D): CA 57.429 57.429 57.440 -0.011 RESID 26 (D): CB 41.612 41.612 40.525 1.087 RESID 26 (D): H 7.859 7.859 7.751 0.108 RESID 27 (I): N 118.864 118.864 119.847 -0.983 RESID 27 (I): HA 3.534 3.534 3.821 -0.287 RESID 27 (I): C 178.225 178.225 178.284 -0.059 RESID 27 (I): CA 65.627 65.627 64.385 1.242 RESID 27 (I): CB 37.614 37.614 37.225 0.389 RESID 27 (I): H 8.055 8.055 7.595 0.460 RESID 28 (L): N 119.416 119.416 120.432 -1.016 RESID 28 (L): HA 3.861 3.861 4.172 -0.311 RESID 28 (L): C 179.884 179.884 178.815 1.069 RESID 28 (L): CA 58.758 58.758 58.357 0.401 RESID 28 (L): CB 41.137 41.137 41.425 -0.288 RESID 28 (L): H 8.423 8.423 8.065 0.358 RESID 29 (T): N 119.586 119.586 115.774 3.812 RESID 29 (T): HA 3.790 3.790 4.024 -0.234 RESID 29 (T): C 176.530 176.530 176.064 0.466 RESID 29 (T): CA 67.322 67.322 66.962 0.360 RESID 29 (T): CB 68.372 68.372 68.603 -0.231 RESID 29 (T): H 8.552 8.552 7.777 0.775 RESID 30 (V): N 119.948 119.948 119.342 0.606 RESID 30 (V): HA 3.601 3.601 3.637 -0.036 RESID 30 (V): C 178.670 178.670 177.760 0.910 RESID 30 (V): CA 66.081 66.081 65.139 0.941 RESID 30 (V): CB 32.993 32.993 31.277 1.716 RESID 30 (V): H 7.959 7.959 8.125 -0.166 RESID 31 (F): N 113.636 113.636 118.634 -4.998 RESID 31 (F): HA 4.006 4.006 4.328 -0.322 RESID 31 (F): C 180.133 180.133 177.800 2.333 RESID 31 (F): CA 62.266 62.266 60.732 1.534 RESID 31 (F): CB 37.711 37.711 38.672 -0.961 RESID 31 (F): H 8.726 8.726 8.040 0.686 RESID 32 (S): N 119.746 119.746 114.269 5.477 RESID 32 (S): HA 5.107 5.107 4.294 0.813 RESID 32 (S): C 173.450 173.450 176.154 -2.704 RESID 32 (S): CA 61.440 61.440 61.026 0.414 RESID 32 (S): CB 62.690 62.690 62.355 0.335 RESID 32 (S): H 8.564 8.564 8.238 0.326 RESID 33 (E): N 118.689 118.689 122.890 -4.201 RESID 33 (E): HA 3.854 3.854 3.973 -0.119 RESID 33 (E): C 176.471 176.471 177.350 -0.879 RESID 33 (E): CA 57.997 57.997 58.470 -0.473 RESID 33 (E): CB 29.503 29.503 29.012 0.491 RESID 33 (E): H 6.733 6.733 7.542 -0.809 RESID 34 (Y): N 111.313 111.313 116.756 -5.443 RESID 34 (Y): HA 4.469 4.469 4.336 0.133 RESID 34 (Y): C 174.351 174.351 176.451 -2.100 RESID 34 (Y): CA 57.940 57.940 57.807 0.133 RESID 34 (Y): CB 39.557 39.557 38.630 0.927 RESID 34 (Y): H 6.662 6.662 7.338 -0.676 RESID 35 (G): N 106.055 106.055 106.544 -0.489 RESID 35 (G): C 170.709 170.709 173.128 -2.419 RESID 35 (G): CA 45.230 45.230 45.380 -0.150 RESID 35 (G): H 7.302 7.302 8.203 -0.901 RESID 36 (V): N 121.596 121.596 120.342 1.254 RESID 36 (V): HA 4.492 4.492 4.476 0.016 RESID 36 (V): CA 59.912 59.912 58.787 1.125 RESID 36 (V): CB 33.632 33.632 33.675 -0.042 RESID 36 (V): H 8.595 8.595 8.004 0.591 RESID 37 (P): HA 4.499 4.499 4.584 -0.085 RESID 37 (P): C 176.150 176.150 176.354 -0.204 RESID 37 (P): CA 62.320 62.320 62.835 -0.515 RESID 37 (P): CB 31.945 31.945 31.167 0.778 RESID 38 (V): N 114.135 114.135 122.663 -8.528 RESID 38 (V): HA 4.436 4.436 4.178 0.258 RESID 38 (V): C 175.124 175.124 175.938 -0.814 RESID 38 (V): CA 60.488 60.488 60.063 0.425 RESID 38 (V): CB 32.560 32.560 33.046 -0.486 RESID 38 (V): H 9.006 9.006 7.715 1.291 RESID 39 (D): N 118.095 118.095 120.875 -2.780 RESID 39 (D): HA 4.626 4.626 4.510 0.116 RESID 39 (D): C 174.577 174.577 174.600 -0.023 RESID 39 (D): CA 54.706 54.706 55.475 -0.769 RESID 39 (D): CB 43.495 43.495 41.855 1.640 RESID 39 (D): H 7.454 7.454 8.087 -0.633 RESID 40 (V): N 121.566 121.566 123.896 -2.330 RESID 40 (V): HA 4.897 4.897 4.721 0.176 RESID 40 (V): C 170.928 170.928 174.232 -3.304 RESID 40 (V): CA 60.729 60.729 60.049 0.680 RESID 40 (V): CB 34.373 34.373 34.623 -0.250 RESID 40 (V): H 7.576 7.576 8.225 -0.649 RESID 41 (I): N 125.247 125.247 128.401 -3.154 RESID 41 (I): HA 4.752 4.752 4.783 -0.031 RESID 41 (I): C 175.440 175.440 173.721 1.719 RESID 41 (I): CA 61.609 61.609 60.560 1.049 RESID 41 (I): H 8.929 8.929 9.228 -0.299 RESID 42 (L): N 128.791 128.791 128.611 0.180 RESID 42 (L): HA 4.387 4.387 4.651 -0.264 RESID 42 (L): C 174.979 174.979 175.435 -0.456 RESID 42 (L): CA 53.345 53.345 53.547 -0.202 RESID 42 (L): CB 43.298 43.298 43.690 -0.392 RESID 42 (L): H 8.309 8.309 8.901 -0.592 RESID 43 (S): N 122.753 122.753 122.703 0.050 RESID 43 (S): HA 3.821 3.821 4.116 -0.295 RESID 43 (S): C 173.870 173.870 173.128 0.742 RESID 43 (S): CA 59.707 59.707 58.059 1.648 RESID 43 (S): CB 62.714 62.714 62.200 0.514 RESID 43 (S): H 8.317 8.317 8.310 0.007 RESID 44 (R): N 128.068 128.068 127.989 0.079 RESID 44 (R): HA 4.763 4.763 4.673 0.090 RESID 44 (R): C 175.094 175.094 175.831 -0.737 RESID 44 (R): CA 54.100 54.100 54.944 -0.844 RESID 44 (R): CB 34.218 34.218 31.980 2.238 RESID 44 (R): H 8.152 8.152 7.462 0.690 RESID 45 (D): N 123.595 123.595 124.628 -1.033 RESID 45 (D): HA 4.172 4.172 4.612 -0.440 RESID 45 (D): C 177.467 177.467 177.090 0.377 RESID 45 (D): CA 54.898 54.898 53.417 1.481 RESID 45 (D): CB 43.568 43.568 42.582 0.986 RESID 45 (D): H 8.628 8.628 8.961 -0.333 RESID 46 (E): N 125.161 125.161 121.051 4.110 RESID 46 (E): HA 3.843 3.843 4.120 -0.277 RESID 46 (E): C 175.690 175.690 176.313 -0.623 RESID 46 (E): CA 58.861 58.861 58.449 0.412 RESID 46 (E): CB 29.636 29.636 28.801 0.835 RESID 46 (E): H 9.013 9.013 8.801 0.212 RESID 47 (N): N 115.135 115.135 118.493 -3.358 RESID 47 (N): HA 4.842 4.842 4.624 0.218 RESID 47 (N): C 176.655 176.655 176.920 -0.265 RESID 47 (N): CA 54.897 54.897 55.263 -0.366 RESID 47 (N): CB 40.141 40.141 39.163 0.978 RESID 47 (N): H 8.926 8.926 7.880 1.046 RESID 48 (T): N 107.544 107.544 111.082 -3.538 RESID 48 (T): HA 4.400 4.400 4.478 -0.078 RESID 48 (T): C 176.484 176.484 175.048 1.436 RESID 48 (T): CA 61.513 61.513 62.228 -0.715 RESID 48 (T): CB 71.189 71.189 70.683 0.506 RESID 48 (T): H 8.455 8.455 8.824 -0.369 RESID 49 (G): N 111.753 111.753 111.971 -0.218 RESID 49 (G): C 173.167 173.167 173.662 -0.495 RESID 49 (G): CA 45.628 45.628 44.940 0.688 RESID 49 (G): H 8.607 8.607 8.486 0.121 RESID 50 (E): N 119.978 119.978 119.911 0.067 RESID 50 (E): HA 4.071 4.071 4.755 -0.684 RESID 50 (E): C 176.629 176.629 175.510 1.119 RESID 50 (E): CA 56.500 56.500 54.058 2.442 RESID 50 (E): CB 30.927 30.927 32.556 -1.629 RESID 50 (E): H 7.796 7.796 8.508 -0.712 RESID 51 (S): N 115.672 115.672 114.905 0.767 RESID 51 (S): HA 4.205 4.205 4.429 -0.224 RESID 51 (S): C 176.532 176.532 175.239 1.293 RESID 51 (S): CA 58.320 58.320 58.437 -0.117 RESID 51 (S): CB 64.596 64.596 63.484 1.111 RESID 51 (S): H 8.889 8.889 8.914 -0.025 RESID 52 (Q): N 123.139 123.139 126.343 -3.204 RESID 52 (Q): HA 4.421 4.421 4.261 0.160 RESID 52 (Q): C 177.396 177.396 176.986 0.410 RESID 52 (Q): CA 55.051 55.051 56.911 -1.860 RESID 52 (Q): CB 29.874 29.874 29.302 0.573 RESID 52 (Q): H 9.078 9.078 8.887 0.191 RESID 53 (G): N 105.904 105.904 106.484 -0.580 RESID 53 (G): C 172.046 172.046 173.215 -1.169 RESID 53 (G): CA 46.550 46.550 45.125 1.425 RESID 53 (G): H 8.851 8.851 7.807 1.044 RESID 54 (F): N 111.888 111.888 115.741 -3.853 RESID 54 (F): HA 5.253 5.253 5.433 -0.180 RESID 54 (F): C 171.570 171.570 172.719 -1.149 RESID 54 (F): CA 55.592 55.592 53.872 1.720 RESID 54 (F): CB 40.806 40.806 41.324 -0.518 RESID 54 (F): H 6.827 6.827 7.174 -0.347 RESID 55 (A): N 121.888 121.888 119.683 2.205 RESID 55 (A): HA 5.032 5.032 4.747 0.285 RESID 55 (A): C 172.957 172.957 174.334 -1.377 RESID 55 (A): CA 49.477 49.477 50.864 -1.387 RESID 55 (A): H 8.927 8.927 7.990 0.937 RESID 56 (Y): N 115.049 115.049 115.243 -0.194 RESID 56 (Y): HA 5.602 5.602 5.628 -0.026 RESID 56 (Y): C 175.162 175.162 174.036 1.126 RESID 56 (Y): CA 55.444 55.444 56.823 -1.379 RESID 56 (Y): CB 42.189 42.189 43.179 -0.990 RESID 56 (Y): H 9.020 9.020 8.971 0.049 RESID 57 (L): N 122.745 122.745 121.508 1.237 RESID 57 (L): HA 4.713 4.713 5.051 -0.338 RESID 57 (L): C 172.371 172.371 174.168 -1.797 RESID 57 (L): CA 54.712 54.712 54.039 0.673 RESID 57 (L): CB 46.754 46.754 46.558 0.196 RESID 57 (L): H 8.706 8.706 8.924 -0.218 RESID 58 (K): N 125.469 125.469 124.719 0.750 RESID 58 (K): HA 4.467 4.467 4.313 0.154 RESID 58 (K): C 175.152 175.152 173.821 1.331 RESID 58 (K): CA 54.494 54.494 54.176 0.318 RESID 58 (K): CB 36.479 36.479 35.069 1.410 RESID 58 (K): H 7.948 7.948 8.847 -0.899 RESID 59 (Y): N 126.261 126.261 122.401 3.860 RESID 59 (Y): HA 5.003 5.003 4.758 0.245 RESID 59 (Y): C 176.020 176.020 174.465 1.555 RESID 59 (Y): CA 57.992 57.992 54.800 3.192 RESID 59 (Y): CB 41.715 41.715 40.496 1.219 RESID 59 (Y): H 8.957 8.957 7.378 1.579 RESID 60 (E): N 120.342 120.342 122.157 -1.815 RESID 60 (E): HA 3.839 3.839 4.539 -0.700 RESID 60 (E): C 175.346 175.346 175.668 -0.322 RESID 60 (E): CA 59.057 59.057 56.140 2.917 RESID 60 (E): CB 30.653 30.653 29.911 0.742 RESID 60 (E): H 8.845 8.845 8.759 0.086 RESID 61 (D): N 116.193 116.193 124.184 -7.991 RESID 61 (D): HA 4.915 4.915 4.604 0.311 RESID 61 (D): C 176.659 176.659 175.810 0.849 RESID 61 (D): CA 51.856 51.856 54.722 -2.866 RESID 61 (D): CB 43.726 43.726 41.760 1.966 RESID 61 (D): H 7.922 7.922 8.144 -0.222 RESID 62 (Q): N 125.812 125.812 124.411 1.401 RESID 62 (Q): HA 4.221 4.221 4.123 0.098 RESID 62 (Q): C 178.430 178.430 177.379 1.051 RESID 62 (Q): CA 58.449 58.449 58.644 -0.195 RESID 62 (Q): CB 28.076 28.076 28.852 -0.776 RESID 62 (Q): H 8.964 8.964 8.740 0.224 RESID 63 (R): N 120.943 120.943 118.143 2.800 RESID 63 (R): HA 3.979 3.979 4.085 -0.106 RESID 63 (R): C 179.350 179.350 178.582 0.768 RESID 63 (R): CA 59.398 59.398 58.706 0.692 RESID 63 (R): CB 29.466 29.466 29.292 0.174 RESID 63 (R): H 8.965 8.965 8.351 0.614 RESID 64 (S): N 115.358 115.358 114.354 1.004 RESID 64 (S): HA 3.898 3.898 4.027 -0.129 RESID 64 (S): C 174.444 174.444 175.830 -1.386 RESID 64 (S): CA 62.459 62.459 61.759 0.700 RESID 64 (S): CB 62.040 62.040 62.019 0.021 RESID 64 (S): H 8.065 8.065 8.869 -0.804 RESID 65 (T): N 113.614 113.614 115.652 -2.038 RESID 65 (T): HA 3.751 3.751 4.354 -0.604 RESID 65 (T): C 175.357 175.357 176.792 -1.435 RESID 65 (T): CA 66.292 66.292 65.349 0.943 RESID 65 (T): CB 68.457 68.457 68.746 -0.289 RESID 65 (T): H 7.484 7.484 7.478 0.006 RESID 66 (I): N 120.736 120.736 122.178 -1.442 RESID 66 (I): HA 3.653 3.653 3.964 -0.311 RESID 66 (I): C 177.518 177.518 177.916 -0.398 RESID 66 (I): CA 64.014 64.014 64.550 -0.536 RESID 66 (I): CB 42.194 42.194 37.570 4.624 RESID 66 (I): H 6.976 6.976 7.411 -0.435 RESID 67 (L): N 117.584 117.584 121.378 -3.794 RESID 67 (L): HA 3.921 3.921 3.841 0.080 RESID 67 (L): C 179.650 179.650 178.351 1.299 RESID 67 (L): CA 57.452 57.452 58.198 -0.746 RESID 67 (L): CB 42.172 42.172 41.737 0.435 RESID 67 (L): H 7.006 7.006 7.968 -0.962 RESID 68 (A): N 121.025 121.025 120.938 0.087 RESID 68 (A): HA 3.285 3.285 4.075 -0.790 RESID 68 (A): C 179.216 179.216 180.034 -0.818 RESID 68 (A): CA 55.564 55.564 54.951 0.613 RESID 68 (A): CB 18.852 18.852 18.479 0.373 RESID 68 (A): H 8.121 8.121 8.284 -0.163 RESID 69 (V): N 117.799 117.799 116.049 1.750 RESID 69 (V): HA 3.243 3.243 3.841 -0.598 RESID 69 (V): C 178.541 178.541 177.431 1.110 RESID 69 (V): CA 67.237 67.237 66.779 0.458 RESID 69 (V): CB 31.679 31.679 31.903 -0.224 RESID 69 (V): H 8.012 8.012 7.728 0.284 RESID 70 (D): N 117.013 117.013 117.147 -0.134 RESID 70 (D): HA 4.339 4.339 4.601 -0.262 RESID 70 (D): C 178.330 178.330 177.180 1.150 RESID 70 (D): CA 57.131 57.131 56.169 0.962 RESID 70 (D): CB 40.465 40.465 41.747 -1.282 RESID 70 (D): H 8.216 8.216 7.889 0.326 RESID 71 (N): N 112.777 112.777 116.589 -3.812 RESID 71 (N): HA 4.587 4.587 4.723 -0.136 RESID 71 (N): C 176.314 176.314 176.586 -0.272 RESID 71 (N): CA 55.474 55.474 54.853 0.621 RESID 71 (N): CB 40.592 40.592 39.517 1.075 RESID 71 (N): H 7.582 7.582 8.348 -0.766 RESID 72 (L): N 116.551 116.551 118.308 -1.757 RESID 72 (L): HA 4.494 4.494 4.384 0.110 RESID 72 (L): C 177.500 177.500 176.650 0.850 RESID 72 (L): CA 54.590 54.590 55.594 -1.004 RESID 72 (L): CB 42.862 42.862 43.021 -0.159 RESID 72 (L): H 8.201 8.201 8.165 0.036 RESID 73 (N): N 118.974 118.974 117.714 1.260 RESID 73 (N): HA 4.392 4.392 4.824 -0.432 RESID 73 (N): C 177.151 177.151 176.354 0.797 RESID 73 (N): CA 56.276 56.276 54.838 1.438 RESID 73 (N): CB 38.853 38.853 38.506 0.347 RESID 73 (N): H 7.406 7.406 7.639 -0.233 RESID 74 (G): N 116.478 116.478 114.234 2.244 RESID 74 (G): C 172.756 172.756 173.955 -1.199 RESID 74 (G): CA 45.662 45.662 44.829 0.833 RESID 74 (G): H 9.106 9.106 8.895 0.211 RESID 75 (F): N 123.853 123.853 122.831 1.022 RESID 75 (F): HA 4.328 4.328 4.444 -0.116 RESID 75 (F): C 175.065 175.065 174.858 0.207 RESID 75 (F): CA 58.371 58.371 58.126 0.245 RESID 75 (F): CB 40.947 40.947 40.108 0.839 RESID 75 (F): H 8.074 8.074 7.986 0.088 RESID 76 (K): N 126.700 126.700 127.719 -1.019 RESID 76 (K): HA 4.536 4.536 4.532 0.004 RESID 76 (K): C 175.395 175.395 175.679 -0.284 RESID 76 (K): CA 56.227 56.227 55.688 0.540 RESID 76 (K): CB 32.969 32.969 31.855 1.114 RESID 76 (K): H 7.766 7.766 7.967 -0.201 RESID 77 (I): N 120.686 120.686 125.945 -5.259 RESID 77 (I): HA 4.231 4.231 4.192 0.039 RESID 77 (I): C 177.605 177.605 176.336 1.269 RESID 77 (I): CA 59.981 59.981 59.728 0.253 RESID 77 (I): CB 40.409 40.409 38.135 2.274 RESID 77 (I): H 8.005 8.005 9.009 -1.004 RESID 78 (G): N 118.352 118.352 117.258 1.094 RESID 78 (G): C 175.639 175.639 175.230 0.409 RESID 78 (G): CA 47.227 47.227 45.363 1.864 RESID 78 (G): H 9.800 9.800 8.832 0.968 RESID 79 (G): N 104.167 104.167 104.794 -0.627 RESID 79 (G): C 173.371 173.371 173.979 -0.608 RESID 79 (G): CA 45.037 45.037 44.732 0.305 RESID 79 (G): H 8.795 8.795 8.153 0.642 RESID 80 (R): N 119.090 119.090 121.353 -2.263 RESID 80 (R): HA 4.590 4.590 4.715 -0.125 RESID 80 (R): C 174.563 174.563 174.440 0.123 RESID 80 (R): CA 54.615 54.615 54.251 0.364 RESID 80 (R): CB 33.487 33.487 32.935 0.551 RESID 80 (R): H 7.281 7.281 7.564 -0.283 RESID 81 (A): N 126.039 126.039 125.004 1.035 RESID 81 (A): HA 4.216 4.216 5.105 -0.889 RESID 81 (A): C 177.149 177.149 177.126 0.023 RESID 81 (A): CA 51.081 51.081 50.638 0.443 RESID 81 (A): CB 19.226 19.226 20.187 -0.961 RESID 81 (A): H 8.651 8.651 8.457 0.194 RESID 82 (L): N 125.451 125.451 123.170 2.281 RESID 82 (L): HA 4.390 4.390 4.410 -0.020 RESID 82 (L): C 177.498 177.498 176.431 1.067 RESID 82 (L): CA 56.065 56.065 54.572 1.493 RESID 82 (L): CB 43.267 43.267 42.638 0.629 RESID 82 (L): H 8.805 8.805 8.588 0.217 RESID 83 (K): N 123.253 123.253 126.681 -3.428 RESID 83 (K): C 174.892 174.892 175.413 -0.521 RESID 83 (K): CA 54.892 54.892 55.380 -0.488 RESID 83 (K): H 7.768 7.768 8.691 -0.923 RESID 84 (I): N 125.577 125.577 128.156 -2.579 RESID 84 (I): HA 5.581 5.581 5.028 0.553 RESID 84 (I): C 174.901 174.901 175.167 -0.266 RESID 84 (I): CA 58.803 58.803 58.392 0.410 RESID 84 (I): CB 40.306 40.306 37.643 2.663 RESID 84 (I): H 8.616 8.616 9.469 -0.853 RESID 85 (D): N 125.373 125.373 127.035 -1.662 RESID 85 (D): HA 4.909 4.909 5.104 -0.195 RESID 85 (D): C 174.826 174.826 174.958 -0.132 RESID 85 (D): CA 52.372 52.372 51.726 0.646 RESID 85 (D): CB 45.290 45.290 44.739 0.551 RESID 85 (D): H 8.907 8.907 9.111 -0.204 RESID 86 (H): N 121.396 121.396 123.102 -1.706 RESID 86 (H): CA 57.540 57.540 56.996 0.544 RESID 86 (H): CB 30.985 30.985 30.391 0.594 RESID 86 (H): H 8.970 8.970 8.935 0.035 RESID 87 (T): N 116.761 116.761 119.375 -2.614 RESID 87 (T): HA 4.652 4.652 4.599 0.053 RESID 87 (T): C 171.272 171.272 173.516 -2.244 RESID 87 (T): CA 60.710 60.710 61.253 -0.543 RESID 87 (T): CB 69.764 69.764 70.543 -0.779 RESID 87 (T): H 8.557 8.557 8.647 -0.090 RESID 88 (F): N 120.343 120.343 126.347 -6.004 RESID 88 (F): HA 5.273 5.273 4.784 0.489 RESID 88 (F): C 174.288 174.288 173.399 0.889 RESID 88 (F): CA 55.959 55.959 56.878 -0.919 RESID 88 (F): CB 41.079 41.079 39.181 1.898 RESID 88 (F): H 8.114 8.114 8.615 -0.501 RESID 89 (Y): N 123.043 123.043 128.867 -5.824 RESID 89 (Y): HA 4.026 4.026 4.215 -0.189 RESID 89 (Y): C 173.155 173.155 173.227 -0.072 RESID 89 (Y): CA 57.493 57.493 56.671 0.822 RESID 89 (Y): CB 39.829 39.829 41.317 -1.488 RESID 89 (Y): H 8.176 8.176 7.478 0.698 RESID 90 (R): N 129.004 129.004 126.437 2.567 RESID 90 (R): HA 4.398 4.398 4.101 0.297 RESID 90 (R): CA 51.548 51.548 51.873 -0.325 RESID 90 (R): CB 30.882 30.882 30.799 0.083 RESID 90 (R): H 7.078 7.078 7.452 -0.374 RESID 91 (P): HA 4.155 4.155 4.269 -0.114 RESID 91 (P): C 176.340 176.340 176.401 -0.061 RESID 91 (P): CA 62.454 62.454 62.083 0.371 RESID 91 (P): CB 33.072 33.072 32.032 1.040 RESID 92 (K): N 119.682 119.682 120.501 -0.819 RESID 92 (K): CA 54.711 54.711 55.230 -0.519 RESID 92 (K): H 8.644 8.644 8.441 0.203 RESID 93 (R): C 178.899 178.899 177.253 1.646 RESID 93 (R): CA 59.125 59.125 58.688 0.437 RESID 94 (S): N 112.166 112.166 116.083 -3.917 RESID 94 (S): HA 4.176 4.176 4.344 -0.168 RESID 94 (S): C 175.776 175.776 175.196 0.580 RESID 94 (S): CA 60.031 60.031 59.886 0.145 RESID 94 (S): CB 62.152 62.152 62.910 -0.758 RESID 94 (S): H 8.299 8.299 8.094 0.205 RESID 95 (L): N 122.179 122.179 123.229 -1.050 RESID 95 (L): HA 4.651 4.651 4.576 0.075 RESID 95 (L): C 175.381 175.381 176.941 -1.560 RESID 95 (L): CA 53.934 53.934 53.531 0.403 RESID 95 (L): CB 41.861 41.861 40.560 1.301 RESID 95 (L): H 7.159 7.159 7.493 -0.334 RESID 96 (Q): N 118.834 118.834 120.122 -1.288 RESID 96 (Q): HA 4.030 4.030 4.115 -0.085 RESID 96 (Q): C 177.751 177.751 177.661 0.090 RESID 96 (Q): CA 60.705 60.705 59.041 1.664 RESID 96 (Q): CB 28.822 28.822 28.133 0.689 RESID 96 (Q): H 7.329 7.329 8.052 -0.723 RESID 97 (K): N 116.469 116.469 120.231 -3.762 RESID 97 (K): HA 4.060 4.060 3.955 0.105 RESID 97 (K): C 179.164 179.164 178.538 0.626 RESID 97 (K): CA 59.430 59.430 59.540 -0.110 RESID 97 (K): CB 31.511 31.511 32.078 -0.567 RESID 97 (K): H 8.614 8.614 8.296 0.318 RESID 98 (Y): N 124.165 124.165 121.148 3.017 RESID 98 (Y): HA 4.079 4.079 4.015 0.064 RESID 98 (Y): C 177.316 177.316 177.881 -0.565 RESID 98 (Y): CA 62.205 62.205 61.548 0.657 RESID 98 (Y): CB 37.162 37.162 38.047 -0.885 RESID 98 (Y): H 7.585 7.585 7.664 -0.079 RESID 99 (Y): N 117.955 117.955 117.092 0.863 RESID 99 (Y): HA 5.078 5.078 3.964 1.114 RESID 99 (Y): C 180.957 180.957 178.272 2.685 RESID 99 (Y): CA 57.741 57.741 61.319 -3.578 RESID 99 (Y): CB 37.083 37.083 37.684 -0.601 RESID 99 (Y): H 8.660 8.660 7.810 0.850 RESID 100 (E): N 118.796 118.796 120.381 -1.585 RESID 100 (E): HA 4.024 4.024 3.909 0.115 RESID 100 (E): C 178.571 178.571 178.588 -0.017 RESID 100 (E): CA 59.400 59.400 59.364 0.036 RESID 100 (E): CB 29.660 29.660 29.630 0.030 RESID 100 (E): H 8.263 8.263 8.250 0.013 RESID 101 (A): N 123.346 123.346 122.386 0.960 RESID 101 (A): HA 4.244 4.244 4.032 0.212 RESID 101 (A): C 181.331 181.331 180.175 1.156 RESID 101 (A): CA 54.851 54.851 55.239 -0.388 RESID 101 (A): CB 18.559 18.559 18.244 0.315 RESID 101 (A): H 7.966 7.966 8.392 -0.426 RESID 102 (V): N 120.241 120.241 118.314 1.927 RESID 102 (V): HA 3.713 3.713 3.530 0.183 RESID 102 (V): C 176.967 176.967 177.837 -0.870 RESID 102 (V): CA 67.433 67.433 66.160 1.273 RESID 102 (V): CB 31.721 31.721 30.714 1.007 RESID 102 (V): H 8.331 8.331 7.976 0.355 RESID 103 (K): N 120.001 120.001 120.949 -0.948 RESID 103 (K): HA 3.859 3.859 3.891 -0.032 RESID 103 (K): C 178.500 178.500 178.709 -0.209 RESID 103 (K): CA 59.652 59.652 60.160 -0.508 RESID 103 (K): CB 32.040 32.040 32.468 -0.428 RESID 103 (K): H 8.201 8.201 8.203 -0.002 RESID 104 (E): N 116.335 116.335 117.106 -0.771 RESID 104 (E): HA 3.928 3.928 4.058 -0.130 RESID 104 (E): C 178.645 178.645 178.744 -0.099 RESID 104 (E): CA 59.110 59.110 59.335 -0.225 RESID 104 (E): CB 29.607 29.607 28.966 0.641 RESID 104 (E): H 7.909 7.909 8.588 -0.679 RESID 105 (E): N 119.210 119.210 120.788 -1.578 RESID 105 (E): HA 3.844 3.844 4.146 -0.302 RESID 105 (E): C 178.613 178.613 178.682 -0.069 RESID 105 (E): CA 58.162 58.162 58.795 -0.633 RESID 105 (E): CB 29.754 29.754 28.990 0.764 RESID 105 (E): H 7.257 7.257 7.355 -0.098 RESID 106 (L): N 117.408 117.408 120.085 -2.677 RESID 106 (L): HA 3.976 3.976 3.973 0.003 RESID 106 (L): C 178.646 178.646 178.970 -0.324 RESID 106 (L): CA 56.699 56.699 58.414 -1.715 RESID 106 (L): CB 40.455 40.455 41.705 -1.250 RESID 106 (L): H 8.169 8.169 8.260 -0.091 RESID 107 (D): N 119.073 119.073 119.237 -0.164 RESID 107 (D): HA 4.521 4.521 4.283 0.238 RESID 107 (D): C 177.069 177.069 178.611 -1.542 RESID 107 (D): CA 55.099 55.099 57.665 -2.566 RESID 107 (D): CB 40.670 40.670 40.976 -0.306 RESID 107 (D): H 8.003 8.003 8.285 -0.282 RESID 108 (R): N 120.705 120.705 118.775 1.930 RESID 108 (R): HA 4.067 4.067 3.981 0.086 RESID 108 (R): C 176.990 176.990 178.813 -1.823 RESID 108 (R): CA 57.517 57.517 59.505 -1.988 RESID 108 (R): CB 30.407 30.407 30.211 0.196 RESID 108 (R): H 7.603 7.603 8.023 -0.420 RESID 109 (D): N 120.246 120.246 118.516 1.730 RESID 109 (D): HA 4.521 4.521 4.428 0.093 RESID 109 (D): C 176.630 176.630 177.692 -1.062 RESID 109 (D): CA 55.028 55.028 57.339 -2.311 RESID 109 (D): CB 40.936 40.936 40.843 0.093 RESID 109 (D): H 8.226 8.226 8.068 0.158 RESID 110 (I): N 120.386 120.386 118.934 1.452 RESID 110 (I): HA 3.987 3.987 3.931 0.056 RESID 110 (I): C 176.996 176.996 178.538 -1.542 RESID 110 (I): CA 62.241 62.241 63.427 -1.186 RESID 110 (I): CB 38.359 38.359 37.472 0.887 RESID 110 (I): H 7.863 7.863 7.424 0.439 RESID 111 (V): N 122.548 122.548 121.757 0.791 RESID 111 (V): HA 3.946 3.946 3.752 0.194 RESID 111 (V): C 176.938 176.938 177.941 -1.003 RESID 111 (V): CA 63.499 63.499 65.939 -2.441 RESID 111 (V): CB 32.223 32.223 30.789 1.434 RESID 111 (V): H 8.016 8.016 8.652 -0.636 RESID 112 (S): N 117.984 117.984 113.427 4.557 RESID 112 (S): HA 4.317 4.317 4.295 0.022 RESID 112 (S): C 175.154 175.154 174.888 0.266 RESID 112 (S): CA 59.025 59.025 60.237 -1.212 RESID 112 (S): CB 63.419 63.419 62.845 0.574 RESID 112 (S): H 8.187 8.187 8.289 -0.102 RESID 113 (K): N 122.727 122.727 123.692 -0.965 RESID 113 (K): HA 4.209 4.209 4.370 -0.161 RESID 113 (K): C 176.713 176.713 176.059 0.654 RESID 113 (K): CA 56.844 56.844 56.268 0.576 RESID 113 (K): CB 32.794 32.794 31.406 1.388 RESID 113 (K): H 8.152 8.152 7.417 0.735 RESID 114 (N): N 118.886 118.886 121.537 -2.651 RESID 114 (N): C 175.227 175.227 174.917 0.310 RESID 114 (N): CA 53.549 53.549 54.553 -1.004 RESID 114 (N): H 8.261 8.261 8.938 -0.677 RESID 115 (N): N 119.345 119.345 113.357 5.988 RESID 115 (N): C 174.896 174.896 173.987 0.909 RESID 115 (N): CA 53.476 53.476 54.194 -0.718 RESID 115 (N): H 8.257 8.257 8.403 -0.146 RESID 116 (A): N 123.669 123.669 120.812 2.857 RESID 116 (A): HA 4.254 4.254 4.690 -0.436 RESID 116 (A): C 177.567 177.567 175.186 2.381 RESID 116 (A): CA 52.678 52.678 51.668 1.010 RESID 116 (A): CB 19.243 19.243 21.170 -1.927 RESID 116 (A): H 8.094 8.094 7.636 0.458 RESID 117 (E): N 120.083 120.083 118.811 1.272 RESID 117 (E): C 175.564 175.564 176.247 -0.683 RESID 117 (E): CA 56.602 56.602 55.213 1.389 RESID 117 (E): H 8.221 8.221 8.306 -0.085 N HA C CA CB H RESID 3 (M): -3.522 -0.045 0.111 0.250 -0.966 0.103 RESID 4 (G): 1.617 ----- -0.766 0.742 ----- 0.205 RESID 5 (N): -3.554 0.440 -0.106 -0.180 0.322 -0.035 RESID 6 (E): 4.466 -0.286 1.130 1.357 -0.025 0.731 RESID 7 (Y): 3.802 0.254 -0.358 -0.601 2.091 1.032 RESID 8 (K): 4.890 -0.117 0.125 0.149 2.965 -0.218 RESID 9 (D): -0.657 -0.154 -0.879 0.284 0.187 -0.148 RESID 10 (N): 1.558 0.070 0.251 -0.416 0.192 -0.273 RESID 11 (A): -0.542 0.033 ----- 1.644 0.459 1.125 RESID 12 (Y): ----- -0.152 2.876 0.096 -0.246 ----- RESID 13 (I): -5.434 -0.255 0.464 1.450 -1.409 0.342 RESID 14 (Y): -3.009 -0.244 -0.736 -0.874 -0.030 -0.015 RESID 15 (I): 0.338 -0.875 -2.066 0.408 -0.241 0.235 RESID 16 (G): -0.649 ----- -0.546 0.214 ----- 1.194 RESID 17 (N): -4.374 -0.463 -1.011 -0.713 -0.027 -0.004 RESID 18 (L): -11.647 -0.534 1.122 -0.254 -1.750 -1.036 RESID 19 (N): 4.666 -0.660 2.626 1.990 -1.231 0.322 RESID 20 (R): 6.541 -0.309 -1.448 -0.016 -0.762 0.282 RESID 21 (E): 0.925 0.027 0.559 -0.316 1.143 0.596 RESID 22 (L): -6.932 0.064 2.522 0.840 -0.248 0.087 RESID 23 (T): -5.336 -0.249 -0.269 -0.317 1.345 0.867 RESID 24 (E): 0.491 -0.598 0.197 4.959 -1.784 0.751 RESID 25 (G): -4.080 ----- -0.343 0.422 ----- 0.727 RESID 26 (D): 0.191 0.041 -0.626 -0.011 1.087 0.108 RESID 27 (I): -0.983 -0.287 -0.059 1.242 0.389 0.460 RESID 28 (L): -1.016 -0.311 1.069 0.401 -0.288 0.358 RESID 29 (T): 3.812 -0.234 0.466 0.360 -0.231 0.775 RESID 30 (V): 0.606 -0.036 0.910 0.941 1.716 -0.166 RESID 31 (F): -4.998 -0.322 2.333 1.534 -0.961 0.686 RESID 32 (S): 5.477 0.813 -2.704 0.414 0.335 0.326 RESID 33 (E): -4.201 -0.119 -0.879 -0.473 0.491 -0.809 RESID 34 (Y): -5.443 0.133 -2.100 0.133 0.927 -0.676 RESID 35 (G): -0.489 ----- -2.419 -0.150 ----- -0.901 RESID 36 (V): 1.254 0.016 ----- 1.125 -0.042 0.591 RESID 37 (P): ----- -0.085 -0.204 -0.515 0.778 ----- RESID 38 (V): -8.528 0.258 -0.814 0.425 -0.486 1.291 RESID 39 (D): -2.780 0.116 -0.023 -0.769 1.640 -0.633 RESID 40 (V): -2.330 0.176 -3.304 0.680 -0.250 -0.649 RESID 41 (I): -3.154 -0.031 1.719 1.049 ----- -0.299 RESID 42 (L): 0.180 -0.264 -0.456 -0.202 -0.392 -0.592 RESID 43 (S): 0.050 -0.295 0.742 1.648 0.514 0.007 RESID 44 (R): 0.079 0.090 -0.737 -0.844 2.238 0.690 RESID 45 (D): -1.033 -0.440 0.377 1.481 0.986 -0.333 RESID 46 (E): 4.110 -0.277 -0.623 0.412 0.835 0.212 RESID 47 (N): -3.358 0.218 -0.265 -0.366 0.978 1.046 RESID 48 (T): -3.538 -0.078 1.436 -0.715 0.506 -0.369 RESID 49 (G): -0.218 ----- -0.495 0.688 ----- 0.121 RESID 50 (E): 0.067 -0.684 1.119 2.442 -1.629 -0.712 RESID 51 (S): 0.767 -0.224 1.293 -0.117 1.111 -0.025 RESID 52 (Q): -3.204 0.160 0.410 -1.860 0.573 0.191 RESID 53 (G): -0.580 ----- -1.169 1.425 ----- 1.044 RESID 54 (F): -3.853 -0.180 -1.149 1.720 -0.518 -0.347 RESID 55 (A): 2.205 0.285 -1.377 -1.387 ----- 0.937 RESID 56 (Y): -0.194 -0.026 1.126 -1.379 -0.990 0.049 RESID 57 (L): 1.237 -0.338 -1.797 0.673 0.196 -0.218 RESID 58 (K): 0.750 0.154 1.331 0.318 1.410 -0.899 RESID 59 (Y): 3.860 0.245 1.555 3.192 1.219 1.579 RESID 60 (E): -1.815 -0.700 -0.322 2.917 0.742 0.086 RESID 61 (D): -7.991 0.311 0.849 -2.866 1.966 -0.222 RESID 62 (Q): 1.401 0.098 1.051 -0.195 -0.776 0.224 RESID 63 (R): 2.800 -0.106 0.768 0.692 0.174 0.614 RESID 64 (S): 1.004 -0.129 -1.386 0.700 0.021 -0.804 RESID 65 (T): -2.038 -0.604 -1.435 0.943 -0.289 0.006 RESID 66 (I): -1.442 -0.311 -0.398 -0.536 4.624 -0.435 RESID 67 (L): -3.794 0.080 1.299 -0.746 0.435 -0.962 RESID 68 (A): 0.087 -0.790 -0.818 0.613 0.373 -0.163 RESID 69 (V): 1.750 -0.598 1.110 0.458 -0.224 0.284 RESID 70 (D): -0.134 -0.262 1.150 0.962 -1.282 0.326 RESID 71 (N): -3.812 -0.136 -0.272 0.621 1.075 -0.766 RESID 72 (L): -1.757 0.110 0.850 -1.004 -0.159 0.036 RESID 73 (N): 1.260 -0.432 0.797 1.438 0.347 -0.233 RESID 74 (G): 2.244 ----- -1.199 0.833 ----- 0.211 RESID 75 (F): 1.022 -0.116 0.207 0.245 0.839 0.088 RESID 76 (K): -1.019 0.004 -0.284 0.540 1.114 -0.201 RESID 77 (I): -5.259 0.039 1.269 0.253 2.274 -1.004 RESID 78 (G): 1.094 ----- 0.409 1.864 ----- 0.968 RESID 79 (G): -0.627 ----- -0.608 0.305 ----- 0.642 RESID 80 (R): -2.263 -0.125 0.123 0.364 0.551 -0.283 RESID 81 (A): 1.035 -0.889 0.023 0.443 -0.961 0.194 RESID 82 (L): 2.281 -0.020 1.067 1.493 0.629 0.217 RESID 83 (K): -3.428 ----- -0.521 -0.488 ----- -0.923 RESID 84 (I): -2.579 0.553 -0.266 0.410 2.663 -0.853 RESID 85 (D): -1.662 -0.195 -0.132 0.646 0.551 -0.204 RESID 86 (H): -1.706 ----- ----- 0.544 0.594 0.035 RESID 87 (T): -2.614 0.053 -2.244 -0.543 -0.779 -0.090 RESID 88 (F): -6.004 0.489 0.889 -0.919 1.898 -0.501 RESID 89 (Y): -5.824 -0.189 -0.072 0.822 -1.488 0.698 RESID 90 (R): 2.567 0.297 ----- -0.325 0.083 -0.374 RESID 91 (P): ----- -0.114 -0.061 0.371 1.040 ----- RESID 92 (K): -0.819 ----- ----- -0.519 ----- 0.203 RESID 93 (R): ----- ----- 1.646 0.437 ----- ----- RESID 94 (S): -3.917 -0.168 0.580 0.145 -0.758 0.205 RESID 95 (L): -1.050 0.075 -1.560 0.403 1.301 -0.334 RESID 96 (Q): -1.288 -0.085 0.090 1.664 0.689 -0.723 RESID 97 (K): -3.762 0.105 0.626 -0.110 -0.567 0.318 RESID 98 (Y): 3.017 0.064 -0.565 0.657 -0.885 -0.079 RESID 99 (Y): 0.863 1.114 2.685 -3.578 -0.601 0.850 RESID 100 (E): -1.585 0.115 -0.017 0.036 0.030 0.013 RESID 101 (A): 0.960 0.212 1.156 -0.388 0.315 -0.426 RESID 102 (V): 1.927 0.183 -0.870 1.273 1.007 0.355 RESID 103 (K): -0.948 -0.032 -0.209 -0.508 -0.428 -0.002 RESID 104 (E): -0.771 -0.130 -0.099 -0.225 0.641 -0.679 RESID 105 (E): -1.578 -0.302 -0.069 -0.633 0.764 -0.098 RESID 106 (L): -2.677 0.003 -0.324 -1.715 -1.250 -0.091 RESID 107 (D): -0.164 0.238 -1.542 -2.566 -0.306 -0.282 RESID 108 (R): 1.930 0.086 -1.823 -1.988 0.196 -0.420 RESID 109 (D): 1.730 0.093 -1.062 -2.311 0.093 0.158 RESID 110 (I): 1.452 0.056 -1.542 -1.186 0.887 0.439 RESID 111 (V): 0.791 0.194 -1.003 -2.441 1.434 -0.636 RESID 112 (S): 4.557 0.022 0.266 -1.212 0.574 -0.102 RESID 113 (K): -0.965 -0.161 0.654 0.576 1.388 0.735 RESID 114 (N): -2.651 ----- 0.310 -1.004 ----- -0.677 RESID 115 (N): 5.988 ----- 0.909 -0.718 ----- -0.146 RESID 116 (A): 2.857 -0.436 2.381 1.010 -1.927 0.458 RESID 117 (E): 1.272 ----- -0.683 1.389 ----- -0.085 DATA CS_STAT_INFO N RMS: 3.246 ppm Count: 111 Average Difference: 0.700 +/- 3.184 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 118 Average Difference: 0.043 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.182 ppm Count: 111 Average Difference: -0.010 +/- 1.187 ppm DATA CS_STAT_INFO CA RMS: 1.217 ppm Count: 116 Average Difference: -0.198 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 1.130 ppm Count: 99 Average Difference: -0.308 +/- 1.093 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 111 Average Difference: -0.048 +/- 0.565 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.286 4.286 4.644 -0.358 RESID 2 (A): C 177.853 177.853 176.361 1.492 RESID 2 (A): CA 52.661 52.661 52.271 0.390 RESID 2 (A): CB 19.308 19.308 19.377 -0.069 RESID 3 (M): N 119.404 119.404 124.445 -5.041 RESID 3 (M): HA 4.435 4.435 4.717 -0.282 RESID 3 (M): C 176.731 176.731 176.760 -0.029 RESID 3 (M): CA 55.503 55.503 55.487 0.016 RESID 3 (M): CB 32.795 32.795 33.751 -0.956 RESID 3 (M): H 8.530 8.530 8.498 0.032 RESID 4 (G): N 109.968 109.968 108.499 1.469 RESID 4 (G): C 174.057 174.057 173.958 0.099 RESID 4 (G): CA 45.363 45.363 45.704 -0.341 RESID 4 (G): H 8.414 8.414 8.480 -0.066 RESID 5 (N): N 118.659 118.659 115.316 3.343 RESID 5 (N): HA 4.606 4.606 4.279 0.327 RESID 5 (N): C 175.443 175.443 175.996 -0.553 RESID 5 (N): CA 53.530 53.530 54.707 -1.177 RESID 5 (N): CB 38.876 38.876 37.966 0.910 RESID 5 (N): H 8.326 8.326 8.191 0.135 RESID 6 (E): N 120.909 120.909 117.317 3.592 RESID 6 (E): HA 4.097 4.097 4.369 -0.272 RESID 6 (E): C 176.261 176.261 175.107 1.154 RESID 6 (E): CA 57.171 57.171 55.291 1.880 RESID 6 (E): CB 29.715 29.715 30.695 -0.980 RESID 6 (E): H 8.633 8.633 7.292 1.341 RESID 7 (Y): N 120.283 120.283 113.522 6.761 RESID 7 (Y): HA 4.440 4.440 4.157 0.283 RESID 7 (Y): C 175.789 175.789 176.812 -1.023 RESID 7 (Y): CA 58.061 58.061 58.953 -0.891 RESID 7 (Y): CB 38.193 38.193 35.308 2.885 RESID 7 (Y): H 8.069 8.069 7.196 0.873 RESID 8 (K): N 121.780 121.780 118.656 3.124 RESID 8 (K): HA 4.107 4.107 4.146 -0.039 RESID 8 (K): C 175.970 175.970 176.840 -0.870 RESID 8 (K): CA 56.550 56.550 57.820 -1.270 RESID 8 (K): CB 33.141 33.141 31.861 1.280 RESID 8 (K): H 7.868 7.868 7.583 0.285 RESID 9 (D): N 119.825 119.825 114.281 5.544 RESID 9 (D): HA 4.577 4.577 4.655 -0.078 RESID 9 (D): C 175.979 175.979 175.600 0.379 RESID 9 (D): CA 54.608 54.608 53.934 0.674 RESID 9 (D): CB 41.455 41.455 40.856 0.599 RESID 9 (D): H 8.164 8.164 7.921 0.243 RESID 10 (N): N 119.410 119.410 117.552 1.858 RESID 10 (N): HA 4.935 4.935 4.971 -0.036 RESID 10 (N): C 174.654 174.654 174.875 -0.221 RESID 10 (N): CA 52.792 52.792 53.224 -0.432 RESID 10 (N): CB 38.554 38.554 40.869 -2.315 RESID 10 (N): H 8.284 8.284 7.762 0.522 RESID 11 (A): N 122.716 122.716 124.224 -1.508 RESID 11 (A): HA 4.521 4.521 4.271 0.250 RESID 11 (A): CA 53.148 53.148 52.254 0.894 RESID 11 (A): CB 19.223 19.223 17.989 1.234 RESID 11 (A): H 8.260 8.260 7.501 0.759 RESID 12 (Y): HA 4.943 4.943 5.116 -0.173 RESID 12 (Y): C 177.075 177.075 174.610 2.465 RESID 12 (Y): CA 57.314 57.314 56.671 0.643 RESID 12 (Y): CB 42.614 42.614 42.781 -0.167 RESID 13 (I): N 114.211 114.211 118.323 -4.112 RESID 13 (I): HA 4.981 4.981 5.149 -0.168 RESID 13 (I): C 174.500 174.500 174.262 0.238 RESID 13 (I): CA 60.380 60.380 59.244 1.136 RESID 13 (I): CB 39.792 39.792 40.875 -1.083 RESID 13 (I): H 9.358 9.358 8.957 0.401 RESID 14 (Y): N 124.891 124.891 128.259 -3.368 RESID 14 (Y): HA 4.579 4.579 4.872 -0.293 RESID 14 (Y): C 173.192 173.192 174.153 -0.961 RESID 14 (Y): CA 56.202 56.202 57.271 -1.069 RESID 14 (Y): CB 40.163 40.163 39.914 0.249 RESID 14 (Y): H 9.163 9.163 9.112 0.051 RESID 15 (I): N 127.801 127.801 127.279 0.522 RESID 15 (I): HA 4.210 4.210 5.022 -0.812 RESID 15 (I): C 173.823 173.823 175.827 -2.004 RESID 15 (I): CA 59.616 59.616 59.264 0.352 RESID 15 (I): CB 39.735 39.735 40.676 -0.941 RESID 15 (I): H 8.569 8.569 8.365 0.204 RESID 16 (G): N 112.441 112.441 111.567 0.874 RESID 16 (G): C 173.159 173.159 173.474 -0.315 RESID 16 (G): CA 43.244 43.244 43.173 0.070 RESID 16 (G): H 9.354 9.354 7.926 1.428 RESID 17 (N): N 114.797 114.797 117.347 -2.550 RESID 17 (N): HA 4.347 4.347 4.476 -0.129 RESID 17 (N): C 174.834 174.834 174.796 0.038 RESID 17 (N): CA 53.214 53.214 53.694 -0.480 RESID 17 (N): CB 37.826 37.826 38.504 -0.678 RESID 17 (N): H 8.552 8.552 8.514 0.038 RESID 18 (L): N 114.526 114.526 122.360 -7.834 RESID 18 (L): HA 3.994 3.994 4.620 -0.626 RESID 18 (L): C 177.948 177.948 176.591 1.357 RESID 18 (L): CA 53.772 53.772 53.126 0.646 RESID 18 (L): CB 42.385 42.385 45.103 -2.719 RESID 18 (L): H 7.743 7.743 8.258 -0.515 RESID 19 (N): N 122.718 122.718 119.359 3.359 RESID 19 (N): HA 4.302 4.302 4.647 -0.345 RESID 19 (N): C 178.040 178.040 176.594 1.446 RESID 19 (N): CA 54.421 54.421 53.774 0.647 RESID 19 (N): CB 38.580 38.580 39.092 -0.512 RESID 19 (N): H 8.758 8.758 8.683 0.075 RESID 20 (R): N 128.821 128.821 121.942 6.879 RESID 20 (R): HA 3.790 3.790 4.105 -0.315 RESID 20 (R): C 175.566 175.566 176.845 -1.279 RESID 20 (R): CA 58.775 58.775 58.072 0.703 RESID 20 (R): CB 29.642 29.642 30.136 -0.494 RESID 20 (R): H 8.997 8.997 8.844 0.153 RESID 21 (E): N 117.438 117.438 116.792 0.646 RESID 21 (E): HA 4.214 4.214 4.227 -0.013 RESID 21 (E): C 177.076 177.076 176.289 0.787 RESID 21 (E): CA 56.677 56.677 56.639 0.038 RESID 21 (E): CB 30.451 30.451 29.469 0.982 RESID 21 (E): H 9.043 9.043 8.196 0.847 RESID 22 (L): N 116.311 116.311 121.474 -5.163 RESID 22 (L): HA 4.491 4.491 4.296 0.195 RESID 22 (L): C 178.389 178.389 176.113 2.276 RESID 22 (L): CA 55.496 55.496 54.721 0.775 RESID 22 (L): CB 42.148 42.148 43.196 -1.048 RESID 22 (L): H 7.183 7.183 7.409 -0.226 RESID 23 (T): N 113.850 113.850 116.251 -2.401 RESID 23 (T): HA 4.289 4.289 4.693 -0.404 RESID 23 (T): C 175.229 175.229 175.512 -0.283 RESID 23 (T): CA 59.895 59.895 59.470 0.425 RESID 23 (T): CB 71.989 71.989 71.604 0.385 RESID 23 (T): H 8.743 8.743 9.158 -0.415 RESID 24 (E): N 119.724 119.724 120.632 -0.908 RESID 24 (E): HA 3.591 3.591 4.173 -0.582 RESID 24 (E): C 178.597 178.597 178.109 0.488 RESID 24 (E): CA 63.490 63.490 58.780 4.710 RESID 24 (E): CB 27.433 27.433 28.607 -1.173 RESID 24 (E): H 9.641 9.641 8.970 0.671 RESID 25 (G): N 104.430 104.430 108.757 -4.327 RESID 25 (G): C 175.425 175.425 175.554 -0.129 RESID 25 (G): CA 47.334 47.334 46.864 0.470 RESID 25 (G): H 8.423 8.423 7.850 0.573 RESID 26 (D): N 123.128 123.128 122.942 0.186 RESID 26 (D): HA 4.530 4.530 4.500 0.031 RESID 26 (D): C 177.878 177.878 178.662 -0.784 RESID 26 (D): CA 57.429 57.429 57.310 0.119 RESID 26 (D): CB 41.612 41.612 40.846 0.766 RESID 26 (D): H 7.859 7.859 7.527 0.332 RESID 27 (I): N 118.864 118.864 120.502 -1.638 RESID 27 (I): HA 3.534 3.534 3.873 -0.339 RESID 27 (I): C 178.225 178.225 178.143 0.082 RESID 27 (I): CA 65.627 65.627 64.924 0.703 RESID 27 (I): CB 37.614 37.614 37.971 -0.357 RESID 27 (I): H 8.055 8.055 7.593 0.462 RESID 28 (L): N 119.416 119.416 121.131 -1.715 RESID 28 (L): HA 3.861 3.861 4.117 -0.256 RESID 28 (L): C 179.884 179.884 178.527 1.357 RESID 28 (L): CA 58.758 58.758 58.213 0.545 RESID 28 (L): CB 41.137 41.137 41.476 -0.339 RESID 28 (L): H 8.423 8.423 8.390 0.033 RESID 29 (T): N 119.586 119.586 115.329 4.257 RESID 29 (T): HA 3.790 3.790 3.971 -0.181 RESID 29 (T): C 176.530 176.530 176.411 0.119 RESID 29 (T): CA 67.322 67.322 67.067 0.255 RESID 29 (T): CB 68.372 68.372 68.603 -0.231 RESID 29 (T): H 8.552 8.552 7.898 0.654 RESID 30 (V): N 119.948 119.948 120.327 -0.379 RESID 30 (V): HA 3.601 3.601 3.701 -0.100 RESID 30 (V): C 178.670 178.670 177.790 0.880 RESID 30 (V): CA 66.081 66.081 66.259 -0.178 RESID 30 (V): CB 32.993 32.993 31.680 1.313 RESID 30 (V): H 7.959 7.959 7.777 0.182 RESID 31 (F): N 113.636 113.636 118.356 -4.720 RESID 31 (F): HA 4.006 4.006 4.551 -0.545 RESID 31 (F): C 180.133 180.133 178.162 1.971 RESID 31 (F): CA 62.266 62.266 60.848 1.418 RESID 31 (F): CB 37.711 37.711 38.173 -0.462 RESID 31 (F): H 8.726 8.726 8.923 -0.197 RESID 32 (S): N 119.746 119.746 116.177 3.569 RESID 32 (S): HA 5.107 5.107 4.268 0.839 RESID 32 (S): C 173.450 173.450 176.787 -3.337 RESID 32 (S): CA 61.440 61.440 61.078 0.362 RESID 32 (S): CB 62.690 62.690 62.466 0.224 RESID 32 (S): H 8.564 8.564 8.216 0.348 RESID 33 (E): N 118.689 118.689 122.011 -3.322 RESID 33 (E): HA 3.854 3.854 4.089 -0.235 RESID 33 (E): C 176.471 176.471 177.756 -1.285 RESID 33 (E): CA 57.997 57.997 58.234 -0.237 RESID 33 (E): CB 29.503 29.503 29.418 0.085 RESID 33 (E): H 6.733 6.733 7.793 -1.060 RESID 34 (Y): N 111.313 111.313 117.335 -6.022 RESID 34 (Y): HA 4.469 4.469 4.439 0.030 RESID 34 (Y): C 174.351 174.351 176.293 -1.942 RESID 34 (Y): CA 57.940 57.940 58.823 -0.883 RESID 34 (Y): CB 39.557 39.557 38.824 0.733 RESID 34 (Y): H 6.662 6.662 7.903 -1.241 RESID 35 (G): N 106.055 106.055 106.889 -0.834 RESID 35 (G): C 170.709 170.709 173.907 -3.198 RESID 35 (G): CA 45.230 45.230 45.468 -0.238 RESID 35 (G): H 7.302 7.302 7.756 -0.454 RESID 36 (V): N 121.596 121.596 120.420 1.176 RESID 36 (V): HA 4.492 4.492 4.525 -0.033 RESID 36 (V): CA 59.912 59.912 59.250 0.662 RESID 36 (V): CB 33.632 33.632 34.736 -1.104 RESID 36 (V): H 8.595 8.595 7.743 0.852 RESID 37 (P): HA 4.499 4.499 4.781 -0.282 RESID 37 (P): C 176.150 176.150 175.782 0.368 RESID 37 (P): CA 62.320 62.320 62.602 -0.282 RESID 37 (P): CB 31.945 31.945 31.834 0.111 RESID 38 (V): N 114.135 114.135 121.826 -7.691 RESID 38 (V): HA 4.436 4.436 4.508 -0.072 RESID 38 (V): C 175.124 175.124 175.369 -0.245 RESID 38 (V): CA 60.488 60.488 59.376 1.112 RESID 38 (V): CB 32.560 32.560 33.797 -1.237 RESID 38 (V): H 9.006 9.006 8.049 0.957 RESID 39 (D): N 118.095 118.095 122.347 -4.252 RESID 39 (D): HA 4.626 4.626 4.509 0.117 RESID 39 (D): C 174.577 174.577 175.042 -0.465 RESID 39 (D): CA 54.706 54.706 55.597 -0.891 RESID 39 (D): CB 43.495 43.495 41.222 2.273 RESID 39 (D): H 7.454 7.454 8.139 -0.685 RESID 40 (V): N 121.566 121.566 123.660 -2.094 RESID 40 (V): HA 4.897 4.897 4.255 0.642 RESID 40 (V): C 170.928 170.928 174.153 -3.225 RESID 40 (V): CA 60.729 60.729 61.112 -0.383 RESID 40 (V): CB 34.373 34.373 33.054 1.319 RESID 40 (V): H 7.576 7.576 8.170 -0.594 RESID 41 (I): N 125.247 125.247 131.140 -5.893 RESID 41 (I): HA 4.752 4.752 4.315 0.437 RESID 41 (I): C 175.440 175.440 174.106 1.334 RESID 41 (I): CA 61.609 61.609 59.673 1.936 RESID 41 (I): H 8.929 8.929 9.081 -0.152 RESID 42 (L): N 128.791 128.791 129.768 -0.977 RESID 42 (L): HA 4.387 4.387 4.427 -0.040 RESID 42 (L): C 174.979 174.979 175.755 -0.776 RESID 42 (L): CA 53.345 53.345 54.393 -1.048 RESID 42 (L): CB 43.298 43.298 43.262 0.036 RESID 42 (L): H 8.309 8.309 8.671 -0.362 RESID 43 (S): N 122.753 122.753 124.381 -1.628 RESID 43 (S): HA 3.821 3.821 4.251 -0.430 RESID 43 (S): C 173.870 173.870 173.858 0.012 RESID 43 (S): CA 59.707 59.707 58.220 1.487 RESID 43 (S): CB 62.714 62.714 61.915 0.799 RESID 43 (S): H 8.317 8.317 8.125 0.192 RESID 44 (R): N 128.068 128.068 125.115 2.953 RESID 44 (R): HA 4.763 4.763 5.256 -0.493 RESID 44 (R): C 175.094 175.094 175.881 -0.787 RESID 44 (R): CA 54.100 54.100 54.385 -0.285 RESID 44 (R): CB 34.218 34.218 33.288 0.930 RESID 44 (R): H 8.152 8.152 7.653 0.499 RESID 45 (D): N 123.595 123.595 119.861 3.734 RESID 45 (D): HA 4.172 4.172 4.822 -0.650 RESID 45 (D): C 177.467 177.467 176.208 1.259 RESID 45 (D): CA 54.898 54.898 52.924 1.974 RESID 45 (D): CB 43.568 43.568 43.697 -0.129 RESID 45 (D): H 8.628 8.628 8.330 0.298 RESID 46 (E): N 125.161 125.161 120.098 5.063 RESID 46 (E): HA 3.843 3.843 4.196 -0.352 RESID 46 (E): C 175.690 175.690 176.842 -1.152 RESID 46 (E): CA 58.861 58.861 57.874 0.987 RESID 46 (E): CB 29.636 29.636 29.119 0.517 RESID 46 (E): H 9.013 9.013 8.848 0.165 RESID 47 (N): N 115.135 115.135 118.260 -3.125 RESID 47 (N): HA 4.842 4.842 4.647 0.195 RESID 47 (N): C 176.655 176.655 176.958 -0.303 RESID 47 (N): CA 54.897 54.897 55.170 -0.273 RESID 47 (N): CB 40.141 40.141 39.058 1.083 RESID 47 (N): H 8.926 8.926 8.150 0.776 RESID 48 (T): N 107.544 107.544 112.314 -4.770 RESID 48 (T): HA 4.400 4.400 4.504 -0.104 RESID 48 (T): C 176.484 176.484 175.170 1.314 RESID 48 (T): CA 61.513 61.513 62.768 -1.255 RESID 48 (T): CB 71.189 71.189 70.212 0.977 RESID 48 (T): H 8.455 8.455 8.854 -0.399 RESID 49 (G): N 111.753 111.753 110.578 1.175 RESID 49 (G): C 173.167 173.167 173.337 -0.170 RESID 49 (G): CA 45.628 45.628 44.888 0.740 RESID 49 (G): H 8.607 8.607 8.202 0.405 RESID 50 (E): N 119.978 119.978 117.952 2.026 RESID 50 (E): HA 4.071 4.071 4.688 -0.617 RESID 50 (E): C 176.629 176.629 175.664 0.965 RESID 50 (E): CA 56.500 56.500 53.569 2.931 RESID 50 (E): CB 30.927 30.927 31.856 -0.929 RESID 50 (E): H 7.796 7.796 8.492 -0.696 RESID 51 (S): N 115.672 115.672 114.991 0.681 RESID 51 (S): HA 4.205 4.205 4.300 -0.095 RESID 51 (S): C 176.532 176.532 175.179 1.353 RESID 51 (S): CA 58.320 58.320 58.350 -0.030 RESID 51 (S): CB 64.596 64.596 63.378 1.218 RESID 51 (S): H 8.889 8.889 8.733 0.156 RESID 52 (Q): N 123.139 123.139 126.363 -3.224 RESID 52 (Q): HA 4.421 4.421 4.229 0.192 RESID 52 (Q): C 177.396 177.396 176.413 0.983 RESID 52 (Q): CA 55.051 55.051 56.025 -0.974 RESID 52 (Q): CB 29.874 29.874 28.957 0.916 RESID 52 (Q): H 9.078 9.078 8.545 0.533 RESID 53 (G): N 105.904 105.904 107.235 -1.331 RESID 53 (G): C 172.046 172.046 173.194 -1.148 RESID 53 (G): CA 46.550 46.550 45.147 1.403 RESID 53 (G): H 8.851 8.851 7.684 1.167 RESID 54 (F): N 111.888 111.888 112.899 -1.011 RESID 54 (F): HA 5.253 5.253 5.070 0.183 RESID 54 (F): C 171.570 171.570 172.408 -0.838 RESID 54 (F): CA 55.592 55.592 55.593 -0.001 RESID 54 (F): CB 40.806 40.806 40.017 0.789 RESID 54 (F): H 6.827 6.827 6.992 -0.165 RESID 55 (A): N 121.888 121.888 118.998 2.890 RESID 55 (A): HA 5.032 5.032 4.609 0.423 RESID 55 (A): C 172.957 172.957 174.118 -1.161 RESID 55 (A): CA 49.477 49.477 51.135 -1.658 RESID 55 (A): H 8.927 8.927 7.861 1.066 RESID 56 (Y): N 115.049 115.049 117.658 -2.609 RESID 56 (Y): HA 5.602 5.602 5.513 0.089 RESID 56 (Y): C 175.162 175.162 174.168 0.994 RESID 56 (Y): CA 55.444 55.444 56.436 -0.992 RESID 56 (Y): CB 42.189 42.189 42.128 0.061 RESID 56 (Y): H 9.020 9.020 8.911 0.109 RESID 57 (L): N 122.745 122.745 123.497 -0.752 RESID 57 (L): HA 4.713 4.713 5.135 -0.422 RESID 57 (L): C 172.371 172.371 174.430 -2.059 RESID 57 (L): CA 54.712 54.712 53.441 1.271 RESID 57 (L): CB 46.754 46.754 45.736 1.018 RESID 57 (L): H 8.706 8.706 8.702 0.004 RESID 58 (K): N 125.469 125.469 126.319 -0.850 RESID 58 (K): HA 4.467 4.467 4.524 -0.057 RESID 58 (K): C 175.152 175.152 173.930 1.222 RESID 58 (K): CA 54.494 54.494 53.994 0.500 RESID 58 (K): CB 36.479 36.479 35.068 1.411 RESID 58 (K): H 7.948 7.948 8.913 -0.965 RESID 59 (Y): N 126.261 126.261 122.567 3.694 RESID 59 (Y): HA 5.003 5.003 4.762 0.241 RESID 59 (Y): C 176.020 176.020 174.194 1.826 RESID 59 (Y): CA 57.992 57.992 55.344 2.648 RESID 59 (Y): CB 41.715 41.715 40.357 1.358 RESID 59 (Y): H 8.957 8.957 7.828 1.129 RESID 60 (E): N 120.342 120.342 121.625 -1.283 RESID 60 (E): HA 3.839 3.839 4.478 -0.639 RESID 60 (E): C 175.346 175.346 175.527 -0.181 RESID 60 (E): CA 59.057 59.057 56.030 3.027 RESID 60 (E): CB 30.653 30.653 30.066 0.587 RESID 60 (E): H 8.845 8.845 8.546 0.299 RESID 61 (D): N 116.193 116.193 123.617 -7.424 RESID 61 (D): HA 4.915 4.915 4.718 0.197 RESID 61 (D): C 176.659 176.659 175.586 1.073 RESID 61 (D): CA 51.856 51.856 54.496 -2.640 RESID 61 (D): CB 43.726 43.726 42.761 0.965 RESID 61 (D): H 7.922 7.922 8.233 -0.311 RESID 62 (Q): N 125.812 125.812 123.322 2.490 RESID 62 (Q): HA 4.221 4.221 4.156 0.065 RESID 62 (Q): C 178.430 178.430 177.586 0.844 RESID 62 (Q): CA 58.449 58.449 58.681 -0.232 RESID 62 (Q): CB 28.076 28.076 29.021 -0.945 RESID 62 (Q): H 8.964 8.964 8.747 0.217 RESID 63 (R): N 120.943 120.943 120.159 0.784 RESID 63 (R): HA 3.979 3.979 4.100 -0.121 RESID 63 (R): C 179.350 179.350 178.745 0.605 RESID 63 (R): CA 59.398 59.398 59.433 -0.035 RESID 63 (R): CB 29.466 29.466 30.021 -0.555 RESID 63 (R): H 8.965 8.965 7.940 1.025 RESID 64 (S): N 115.358 115.358 113.685 1.673 RESID 64 (S): HA 3.898 3.898 4.221 -0.323 RESID 64 (S): C 174.444 174.444 176.009 -1.565 RESID 64 (S): CA 62.459 62.459 61.786 0.673 RESID 64 (S): CB 62.040 62.040 62.700 -0.660 RESID 64 (S): H 8.065 8.065 9.383 -1.318 RESID 65 (T): N 113.614 113.614 115.939 -2.325 RESID 65 (T): HA 3.751 3.751 4.566 -0.815 RESID 65 (T): C 175.357 175.357 177.242 -1.885 RESID 65 (T): CA 66.292 66.292 65.413 0.879 RESID 65 (T): CB 68.457 68.457 68.616 -0.159 RESID 65 (T): H 7.484 7.484 7.744 -0.260 RESID 66 (I): N 120.736 120.736 122.940 -2.204 RESID 66 (I): HA 3.653 3.653 3.955 -0.302 RESID 66 (I): C 177.518 177.518 177.310 0.208 RESID 66 (I): CA 64.014 64.014 64.760 -0.746 RESID 66 (I): CB 42.194 42.194 37.776 4.418 RESID 66 (I): H 6.976 6.976 7.617 -0.641 RESID 67 (L): N 117.584 117.584 122.088 -4.504 RESID 67 (L): HA 3.921 3.921 4.005 -0.084 RESID 67 (L): C 179.650 179.650 178.041 1.609 RESID 67 (L): CA 57.452 57.452 58.156 -0.704 RESID 67 (L): CB 42.172 42.172 41.715 0.457 RESID 67 (L): H 7.006 7.006 8.029 -1.023 RESID 68 (A): N 121.025 121.025 120.606 0.419 RESID 68 (A): HA 3.285 3.285 4.366 -1.081 RESID 68 (A): C 179.216 179.216 179.931 -0.715 RESID 68 (A): CA 55.564 55.564 55.047 0.517 RESID 68 (A): CB 18.852 18.852 18.376 0.476 RESID 68 (A): H 8.121 8.121 8.446 -0.325 RESID 69 (V): N 117.799 117.799 119.106 -1.307 RESID 69 (V): HA 3.243 3.243 3.653 -0.410 RESID 69 (V): C 178.541 178.541 177.888 0.653 RESID 69 (V): CA 67.237 67.237 67.910 -0.673 RESID 69 (V): CB 31.679 31.679 31.870 -0.191 RESID 69 (V): H 8.012 8.012 7.706 0.306 RESID 70 (D): N 117.013 117.013 118.293 -1.280 RESID 70 (D): HA 4.339 4.339 4.393 -0.054 RESID 70 (D): C 178.330 178.330 177.884 0.446 RESID 70 (D): CA 57.131 57.131 56.928 0.203 RESID 70 (D): CB 40.465 40.465 40.987 -0.522 RESID 70 (D): H 8.216 8.216 8.089 0.127 RESID 71 (N): N 112.777 112.777 117.036 -4.259 RESID 71 (N): HA 4.587 4.587 4.594 -0.007 RESID 71 (N): C 176.314 176.314 176.609 -0.295 RESID 71 (N): CA 55.474 55.474 55.251 0.223 RESID 71 (N): CB 40.592 40.592 39.508 1.084 RESID 71 (N): H 7.582 7.582 7.962 -0.380 RESID 72 (L): N 116.551 116.551 116.362 0.189 RESID 72 (L): HA 4.494 4.494 4.336 0.158 RESID 72 (L): C 177.500 177.500 177.271 0.229 RESID 72 (L): CA 54.590 54.590 55.002 -0.412 RESID 72 (L): CB 42.862 42.862 42.564 0.298 RESID 72 (L): H 8.201 8.201 8.160 0.041 RESID 73 (N): N 118.974 118.974 119.056 -0.082 RESID 73 (N): HA 4.392 4.392 4.676 -0.284 RESID 73 (N): C 177.151 177.151 176.742 0.409 RESID 73 (N): CA 56.276 56.276 55.312 0.964 RESID 73 (N): CB 38.853 38.853 38.247 0.606 RESID 73 (N): H 7.406 7.406 8.160 -0.754 RESID 74 (G): N 116.478 116.478 114.742 1.736 RESID 74 (G): C 172.756 172.756 174.283 -1.527 RESID 74 (G): CA 45.662 45.662 44.979 0.683 RESID 74 (G): H 9.106 9.106 8.966 0.140 RESID 75 (F): N 123.853 123.853 122.639 1.214 RESID 75 (F): HA 4.328 4.328 4.503 -0.175 RESID 75 (F): C 175.065 175.065 174.946 0.119 RESID 75 (F): CA 58.371 58.371 58.207 0.164 RESID 75 (F): CB 40.947 40.947 40.405 0.542 RESID 75 (F): H 8.074 8.074 8.060 0.014 RESID 76 (K): N 126.700 126.700 127.242 -0.542 RESID 76 (K): HA 4.536 4.536 4.823 -0.287 RESID 76 (K): C 175.395 175.395 175.716 -0.321 RESID 76 (K): CA 56.227 56.227 55.337 0.890 RESID 76 (K): CB 32.969 32.969 32.358 0.611 RESID 76 (K): H 7.766 7.766 7.690 0.076 RESID 77 (I): N 120.686 120.686 124.270 -3.584 RESID 77 (I): HA 4.231 4.231 4.185 0.046 RESID 77 (I): C 177.605 177.605 176.468 1.137 RESID 77 (I): CA 59.981 59.981 61.016 -1.035 RESID 77 (I): CB 40.409 40.409 39.874 0.535 RESID 77 (I): H 8.005 8.005 8.999 -0.994 RESID 78 (G): N 118.352 118.352 116.313 2.039 RESID 78 (G): C 175.639 175.639 175.149 0.490 RESID 78 (G): CA 47.227 47.227 45.388 1.839 RESID 78 (G): H 9.800 9.800 9.054 0.746 RESID 79 (G): N 104.167 104.167 104.655 -0.488 RESID 79 (G): C 173.371 173.371 173.253 0.118 RESID 79 (G): CA 45.037 45.037 44.653 0.384 RESID 79 (G): H 8.795 8.795 8.320 0.475 RESID 80 (R): N 119.090 119.090 120.348 -1.258 RESID 80 (R): HA 4.590 4.590 4.715 -0.125 RESID 80 (R): C 174.563 174.563 173.873 0.690 RESID 80 (R): CA 54.615 54.615 54.658 -0.043 RESID 80 (R): CB 33.487 33.487 33.403 0.084 RESID 80 (R): H 7.281 7.281 7.532 -0.251 RESID 81 (A): N 126.039 126.039 127.281 -1.242 RESID 81 (A): HA 4.216 4.216 5.058 -0.842 RESID 81 (A): C 177.149 177.149 176.999 0.150 RESID 81 (A): CA 51.081 51.081 50.611 0.470 RESID 81 (A): CB 19.226 19.226 20.024 -0.798 RESID 81 (A): H 8.651 8.651 8.506 0.145 RESID 82 (L): N 125.451 125.451 124.367 1.084 RESID 82 (L): HA 4.390 4.390 4.411 -0.021 RESID 82 (L): C 177.498 177.498 176.578 0.920 RESID 82 (L): CA 56.065 56.065 54.415 1.650 RESID 82 (L): CB 43.267 43.267 42.579 0.688 RESID 82 (L): H 8.805 8.805 8.822 -0.017 RESID 83 (K): N 123.253 123.253 126.895 -3.642 RESID 83 (K): C 174.892 174.892 174.658 0.234 RESID 83 (K): CA 54.892 54.892 55.830 -0.938 RESID 83 (K): H 7.768 7.768 8.739 -0.971 RESID 84 (I): N 125.577 125.577 127.786 -2.209 RESID 84 (I): HA 5.581 5.581 5.289 0.292 RESID 84 (I): C 174.901 174.901 175.301 -0.400 RESID 84 (I): CA 58.803 58.803 58.648 0.155 RESID 84 (I): CB 40.306 40.306 38.612 1.694 RESID 84 (I): H 8.616 8.616 8.478 0.138 RESID 85 (D): N 125.373 125.373 126.835 -1.462 RESID 85 (D): HA 4.909 4.909 5.080 -0.171 RESID 85 (D): C 174.826 174.826 175.022 -0.196 RESID 85 (D): CA 52.372 52.372 52.637 -0.265 RESID 85 (D): CB 45.290 45.290 45.309 -0.020 RESID 85 (D): H 8.907 8.907 8.637 0.270 RESID 86 (H): N 121.396 121.396 120.981 0.415 RESID 86 (H): CA 57.540 57.540 56.946 0.594 RESID 86 (H): CB 30.985 30.985 30.942 0.043 RESID 86 (H): H 8.970 8.970 8.659 0.311 RESID 87 (T): N 116.761 116.761 118.697 -1.936 RESID 87 (T): HA 4.652 4.652 4.641 0.011 RESID 87 (T): C 171.272 171.272 172.792 -1.520 RESID 87 (T): CA 60.710 60.710 60.987 -0.277 RESID 87 (T): CB 69.764 69.764 70.644 -0.880 RESID 87 (T): H 8.557 8.557 8.681 -0.124 RESID 88 (F): N 120.343 120.343 121.767 -1.424 RESID 88 (F): HA 5.273 5.273 4.929 0.344 RESID 88 (F): C 174.288 174.288 173.756 0.532 RESID 88 (F): CA 55.959 55.959 56.533 -0.574 RESID 88 (F): CB 41.079 41.079 40.152 0.927 RESID 88 (F): H 8.114 8.114 8.473 -0.359 RESID 89 (Y): N 123.043 123.043 122.651 0.392 RESID 89 (Y): HA 4.026 4.026 4.056 -0.030 RESID 89 (Y): C 173.155 173.155 172.987 0.168 RESID 89 (Y): CA 57.493 57.493 57.129 0.364 RESID 89 (Y): CB 39.829 39.829 40.714 -0.885 RESID 89 (Y): H 8.176 8.176 8.079 0.097 RESID 90 (R): N 129.004 129.004 127.954 1.050 RESID 90 (R): HA 4.398 4.398 4.463 -0.065 RESID 90 (R): CA 51.548 51.548 52.655 -1.107 RESID 90 (R): CB 30.882 30.882 31.503 -0.621 RESID 90 (R): H 7.078 7.078 8.137 -1.059 RESID 91 (P): HA 4.155 4.155 4.078 0.077 RESID 91 (P): C 176.340 176.340 176.221 0.119 RESID 91 (P): CA 62.454 62.454 62.101 0.353 RESID 91 (P): CB 33.072 33.072 32.237 0.835 RESID 92 (K): N 119.682 119.682 120.981 -1.299 RESID 92 (K): CA 54.711 54.711 55.014 -0.303 RESID 92 (K): H 8.644 8.644 8.351 0.293 RESID 93 (R): C 178.899 178.899 177.580 1.319 RESID 93 (R): CA 59.125 59.125 58.410 0.715 RESID 94 (S): N 112.166 112.166 115.652 -3.486 RESID 94 (S): HA 4.176 4.176 4.332 -0.156 RESID 94 (S): C 175.776 175.776 175.069 0.707 RESID 94 (S): CA 60.031 60.031 61.004 -0.973 RESID 94 (S): CB 62.152 62.152 62.965 -0.813 RESID 94 (S): H 8.299 8.299 8.254 0.045 RESID 95 (L): N 122.179 122.179 120.047 2.132 RESID 95 (L): HA 4.651 4.651 4.809 -0.158 RESID 95 (L): C 175.381 175.381 176.677 -1.296 RESID 95 (L): CA 53.934 53.934 53.772 0.162 RESID 95 (L): CB 41.861 41.861 41.855 0.006 RESID 95 (L): H 7.159 7.159 7.668 -0.509 RESID 96 (Q): N 118.834 118.834 120.341 -1.507 RESID 96 (Q): HA 4.030 4.030 4.137 -0.107 RESID 96 (Q): C 177.751 177.751 177.367 0.384 RESID 96 (Q): CA 60.705 60.705 59.139 1.566 RESID 96 (Q): CB 28.822 28.822 28.600 0.222 RESID 96 (Q): H 7.329 7.329 7.583 -0.254 RESID 97 (K): N 116.469 116.469 119.957 -3.488 RESID 97 (K): HA 4.060 4.060 4.090 -0.030 RESID 97 (K): C 179.164 179.164 178.826 0.338 RESID 97 (K): CA 59.430 59.430 58.990 0.440 RESID 97 (K): CB 31.511 31.511 31.870 -0.359 RESID 97 (K): H 8.614 8.614 8.261 0.353 RESID 98 (Y): N 124.165 124.165 121.407 2.758 RESID 98 (Y): HA 4.079 4.079 4.145 -0.066 RESID 98 (Y): C 177.316 177.316 177.765 -0.449 RESID 98 (Y): CA 62.205 62.205 62.078 0.127 RESID 98 (Y): CB 37.162 37.162 38.720 -1.558 RESID 98 (Y): H 7.585 7.585 7.753 -0.168 RESID 99 (Y): N 117.955 117.955 117.982 -0.027 RESID 99 (Y): HA 5.078 5.078 4.186 0.892 RESID 99 (Y): C 180.957 180.957 178.211 2.746 RESID 99 (Y): CA 57.741 57.741 62.127 -4.386 RESID 99 (Y): CB 37.083 37.083 37.997 -0.914 RESID 99 (Y): H 8.660 8.660 7.946 0.714 RESID 100 (E): N 118.796 118.796 119.083 -0.287 RESID 100 (E): HA 4.024 4.024 3.942 0.082 RESID 100 (E): C 178.571 178.571 179.005 -0.434 RESID 100 (E): CA 59.400 59.400 59.294 0.106 RESID 100 (E): CB 29.660 29.660 28.889 0.771 RESID 100 (E): H 8.263 8.263 8.346 -0.083 RESID 101 (A): N 123.346 123.346 122.853 0.493 RESID 101 (A): HA 4.244 4.244 4.053 0.191 RESID 101 (A): C 181.331 181.331 179.782 1.549 RESID 101 (A): CA 54.851 54.851 54.957 -0.106 RESID 101 (A): CB 18.559 18.559 18.442 0.117 RESID 101 (A): H 7.966 7.966 8.185 -0.219 RESID 102 (V): N 120.241 120.241 118.978 1.263 RESID 102 (V): HA 3.713 3.713 3.596 0.117 RESID 102 (V): C 176.967 176.967 177.421 -0.454 RESID 102 (V): CA 67.433 67.433 65.763 1.670 RESID 102 (V): CB 31.721 31.721 31.705 0.016 RESID 102 (V): H 8.331 8.331 7.689 0.642 RESID 103 (K): N 120.001 120.001 120.406 -0.405 RESID 103 (K): HA 3.859 3.859 3.969 -0.110 RESID 103 (K): C 178.500 178.500 178.586 -0.086 RESID 103 (K): CA 59.652 59.652 59.232 0.420 RESID 103 (K): CB 32.040 32.040 31.929 0.111 RESID 103 (K): H 8.201 8.201 8.320 -0.119 RESID 104 (E): N 116.335 116.335 118.934 -2.599 RESID 104 (E): HA 3.928 3.928 3.973 -0.045 RESID 104 (E): C 178.645 178.645 179.042 -0.397 RESID 104 (E): CA 59.110 59.110 59.512 -0.402 RESID 104 (E): CB 29.607 29.607 29.491 0.116 RESID 104 (E): H 7.909 7.909 8.365 -0.456 RESID 105 (E): N 119.210 119.210 120.818 -1.608 RESID 105 (E): HA 3.844 3.844 4.087 -0.243 RESID 105 (E): C 178.613 178.613 179.045 -0.432 RESID 105 (E): CA 58.162 58.162 59.032 -0.870 RESID 105 (E): CB 29.754 29.754 29.297 0.457 RESID 105 (E): H 7.257 7.257 8.202 -0.945 RESID 106 (L): N 117.408 117.408 119.638 -2.230 RESID 106 (L): HA 3.976 3.976 3.941 0.035 RESID 106 (L): C 178.646 178.646 178.807 -0.161 RESID 106 (L): CA 56.699 56.699 57.884 -1.185 RESID 106 (L): CB 40.455 40.455 41.644 -1.189 RESID 106 (L): H 8.169 8.169 8.324 -0.155 RESID 107 (D): N 119.073 119.073 119.294 -0.221 RESID 107 (D): HA 4.521 4.521 4.284 0.237 RESID 107 (D): C 177.069 177.069 178.670 -1.601 RESID 107 (D): CA 55.099 55.099 57.851 -2.752 RESID 107 (D): CB 40.670 40.670 40.867 -0.197 RESID 107 (D): H 8.003 8.003 8.524 -0.521 RESID 108 (R): N 120.705 120.705 118.347 2.358 RESID 108 (R): HA 4.067 4.067 4.031 0.036 RESID 108 (R): C 176.990 176.990 178.265 -1.275 RESID 108 (R): CA 57.517 57.517 58.997 -1.480 RESID 108 (R): CB 30.407 30.407 30.385 0.022 RESID 108 (R): H 7.603 7.603 8.056 -0.453 RESID 109 (D): N 120.246 120.246 119.622 0.624 RESID 109 (D): HA 4.521 4.521 4.447 0.074 RESID 109 (D): C 176.630 176.630 178.218 -1.588 RESID 109 (D): CA 55.028 55.028 56.834 -1.806 RESID 109 (D): CB 40.936 40.936 40.862 0.074 RESID 109 (D): H 8.226 8.226 7.886 0.340 RESID 110 (I): N 120.386 120.386 118.826 1.560 RESID 110 (I): HA 3.987 3.987 3.861 0.126 RESID 110 (I): C 176.996 176.996 177.423 -0.427 RESID 110 (I): CA 62.241 62.241 63.821 -1.580 RESID 110 (I): CB 38.359 38.359 38.643 -0.284 RESID 110 (I): H 7.863 7.863 8.283 -0.420 RESID 111 (V): N 122.548 122.548 113.642 8.906 RESID 111 (V): HA 3.946 3.946 3.663 0.283 RESID 111 (V): C 176.938 176.938 175.846 1.092 RESID 111 (V): CA 63.499 63.499 65.352 -1.853 RESID 111 (V): CB 32.223 32.223 30.410 1.813 RESID 111 (V): H 8.016 8.016 7.775 0.241 RESID 112 (S): N 117.984 117.984 116.814 1.170 RESID 112 (S): HA 4.317 4.317 4.653 -0.336 RESID 112 (S): C 175.154 175.154 173.015 2.139 RESID 112 (S): CA 59.025 59.025 57.831 1.194 RESID 112 (S): CB 63.419 63.419 63.542 -0.123 RESID 112 (S): H 8.187 8.187 8.046 0.141 RESID 113 (K): N 122.727 122.727 126.560 -3.833 RESID 113 (K): HA 4.209 4.209 4.332 -0.123 RESID 113 (K): C 176.713 176.713 175.724 0.989 RESID 113 (K): CA 56.844 56.844 56.249 0.595 RESID 113 (K): CB 32.794 32.794 32.062 0.731 RESID 113 (K): H 8.152 8.152 8.475 -0.323 RESID 114 (N): N 118.886 118.886 123.887 -5.001 RESID 114 (N): C 175.227 175.227 175.318 -0.091 RESID 114 (N): CA 53.549 53.549 52.950 0.599 RESID 114 (N): H 8.261 8.261 8.420 -0.159 RESID 115 (N): N 119.345 119.345 124.156 -4.811 RESID 115 (N): C 174.896 174.896 175.129 -0.233 RESID 115 (N): CA 53.476 53.476 53.745 -0.269 RESID 115 (N): H 8.257 8.257 9.016 -0.759 RESID 116 (A): N 123.669 123.669 122.693 0.976 RESID 116 (A): HA 4.254 4.254 4.236 0.018 RESID 116 (A): C 177.567 177.567 176.503 1.064 RESID 116 (A): CA 52.678 52.678 52.146 0.532 RESID 116 (A): CB 19.243 19.243 18.297 0.946 RESID 116 (A): H 8.094 8.094 7.832 0.262 RESID 117 (E): N 120.083 120.083 120.483 -0.400 RESID 117 (E): C 175.564 175.564 177.238 -1.674 RESID 117 (E): CA 56.602 56.602 56.382 0.220 RESID 117 (E): H 8.221 8.221 8.505 -0.284 N HA C CA CB H RESID 3 (M): -5.041 -0.282 -0.029 0.016 -0.956 0.032 RESID 4 (G): 1.469 ----- 0.099 -0.341 ----- -0.066 RESID 5 (N): 3.343 0.327 -0.553 -1.177 0.910 0.135 RESID 6 (E): 3.592 -0.272 1.154 1.880 -0.980 1.341 RESID 7 (Y): 6.761 0.283 -1.023 -0.891 2.885 0.873 RESID 8 (K): 3.124 -0.039 -0.870 -1.270 1.280 0.285 RESID 9 (D): 5.544 -0.078 0.379 0.674 0.599 0.243 RESID 10 (N): 1.858 -0.036 -0.221 -0.432 -2.315 0.522 RESID 11 (A): -1.508 0.250 ----- 0.894 1.234 0.759 RESID 12 (Y): ----- -0.173 2.465 0.643 -0.167 ----- RESID 13 (I): -4.112 -0.168 0.238 1.136 -1.083 0.401 RESID 14 (Y): -3.368 -0.293 -0.961 -1.069 0.249 0.051 RESID 15 (I): 0.522 -0.812 -2.004 0.352 -0.941 0.204 RESID 16 (G): 0.874 ----- -0.315 0.070 ----- 1.428 RESID 17 (N): -2.550 -0.129 0.038 -0.480 -0.678 0.038 RESID 18 (L): -7.834 -0.626 1.357 0.646 -2.719 -0.515 RESID 19 (N): 3.359 -0.345 1.446 0.647 -0.512 0.075 RESID 20 (R): 6.879 -0.315 -1.279 0.703 -0.494 0.153 RESID 21 (E): 0.646 -0.013 0.787 0.038 0.982 0.847 RESID 22 (L): -5.163 0.195 2.276 0.775 -1.048 -0.226 RESID 23 (T): -2.401 -0.404 -0.283 0.425 0.385 -0.415 RESID 24 (E): -0.908 -0.582 0.488 4.710 -1.173 0.671 RESID 25 (G): -4.327 ----- -0.129 0.470 ----- 0.573 RESID 26 (D): 0.186 0.031 -0.784 0.119 0.766 0.332 RESID 27 (I): -1.638 -0.339 0.082 0.703 -0.357 0.462 RESID 28 (L): -1.715 -0.256 1.357 0.545 -0.339 0.033 RESID 29 (T): 4.257 -0.181 0.119 0.255 -0.231 0.654 RESID 30 (V): -0.379 -0.100 0.880 -0.178 1.313 0.182 RESID 31 (F): -4.720 -0.545 1.971 1.418 -0.462 -0.197 RESID 32 (S): 3.569 0.839 -3.337 0.362 0.224 0.348 RESID 33 (E): -3.322 -0.235 -1.285 -0.237 0.085 -1.060 RESID 34 (Y): -6.022 0.030 -1.942 -0.883 0.733 -1.241 RESID 35 (G): -0.834 ----- -3.198 -0.238 ----- -0.454 RESID 36 (V): 1.176 -0.033 ----- 0.662 -1.104 0.852 RESID 37 (P): ----- -0.282 0.368 -0.282 0.111 ----- RESID 38 (V): -7.691 -0.072 -0.245 1.112 -1.237 0.957 RESID 39 (D): -4.252 0.117 -0.465 -0.891 2.273 -0.685 RESID 40 (V): -2.094 0.642 -3.225 -0.383 1.319 -0.594 RESID 41 (I): -5.893 0.437 1.334 1.936 ----- -0.152 RESID 42 (L): -0.977 -0.040 -0.776 -1.048 0.036 -0.362 RESID 43 (S): -1.628 -0.430 0.012 1.487 0.799 0.192 RESID 44 (R): 2.953 -0.493 -0.787 -0.285 0.930 0.499 RESID 45 (D): 3.734 -0.650 1.259 1.974 -0.129 0.298 RESID 46 (E): 5.063 -0.352 -1.152 0.987 0.517 0.165 RESID 47 (N): -3.125 0.195 -0.303 -0.273 1.083 0.776 RESID 48 (T): -4.770 -0.104 1.314 -1.255 0.977 -0.399 RESID 49 (G): 1.175 ----- -0.170 0.740 ----- 0.405 RESID 50 (E): 2.026 -0.617 0.965 2.931 -0.929 -0.696 RESID 51 (S): 0.681 -0.095 1.353 -0.030 1.218 0.156 RESID 52 (Q): -3.224 0.192 0.983 -0.974 0.916 0.533 RESID 53 (G): -1.331 ----- -1.148 1.403 ----- 1.167 RESID 54 (F): -1.011 0.183 -0.838 -0.001 0.789 -0.165 RESID 55 (A): 2.890 0.423 -1.161 -1.658 ----- 1.066 RESID 56 (Y): -2.609 0.089 0.994 -0.992 0.061 0.109 RESID 57 (L): -0.752 -0.422 -2.059 1.271 1.018 0.004 RESID 58 (K): -0.850 -0.057 1.222 0.500 1.411 -0.965 RESID 59 (Y): 3.694 0.241 1.826 2.648 1.358 1.129 RESID 60 (E): -1.283 -0.639 -0.181 3.027 0.587 0.299 RESID 61 (D): -7.424 0.197 1.073 -2.640 0.965 -0.311 RESID 62 (Q): 2.490 0.065 0.844 -0.232 -0.945 0.217 RESID 63 (R): 0.784 -0.121 0.605 -0.035 -0.555 1.025 RESID 64 (S): 1.673 -0.323 -1.565 0.673 -0.660 -1.318 RESID 65 (T): -2.325 -0.815 -1.885 0.879 -0.159 -0.260 RESID 66 (I): -2.204 -0.302 0.208 -0.746 4.418 -0.641 RESID 67 (L): -4.504 -0.084 1.609 -0.704 0.457 -1.023 RESID 68 (A): 0.419 -1.081 -0.715 0.517 0.476 -0.325 RESID 69 (V): -1.307 -0.410 0.653 -0.673 -0.191 0.306 RESID 70 (D): -1.280 -0.054 0.446 0.203 -0.522 0.127 RESID 71 (N): -4.259 -0.007 -0.295 0.223 1.084 -0.380 RESID 72 (L): 0.189 0.158 0.229 -0.412 0.298 0.041 RESID 73 (N): -0.082 -0.284 0.409 0.964 0.606 -0.754 RESID 74 (G): 1.736 ----- -1.527 0.683 ----- 0.140 RESID 75 (F): 1.214 -0.175 0.119 0.164 0.542 0.014 RESID 76 (K): -0.542 -0.287 -0.321 0.890 0.611 0.076 RESID 77 (I): -3.584 0.046 1.137 -1.035 0.535 -0.994 RESID 78 (G): 2.039 ----- 0.490 1.839 ----- 0.746 RESID 79 (G): -0.488 ----- 0.118 0.384 ----- 0.475 RESID 80 (R): -1.258 -0.125 0.690 -0.043 0.084 -0.251 RESID 81 (A): -1.242 -0.842 0.150 0.470 -0.798 0.145 RESID 82 (L): 1.084 -0.021 0.920 1.650 0.688 -0.017 RESID 83 (K): -3.642 ----- 0.234 -0.938 ----- -0.971 RESID 84 (I): -2.209 0.292 -0.400 0.155 1.694 0.138 RESID 85 (D): -1.462 -0.171 -0.196 -0.265 -0.020 0.270 RESID 86 (H): 0.415 ----- ----- 0.594 0.043 0.311 RESID 87 (T): -1.936 0.011 -1.520 -0.277 -0.880 -0.124 RESID 88 (F): -1.424 0.344 0.532 -0.574 0.927 -0.359 RESID 89 (Y): 0.392 -0.030 0.168 0.364 -0.885 0.097 RESID 90 (R): 1.050 -0.065 ----- -1.107 -0.621 -1.059 RESID 91 (P): ----- 0.077 0.119 0.353 0.835 ----- RESID 92 (K): -1.299 ----- ----- -0.303 ----- 0.293 RESID 93 (R): ----- ----- 1.319 0.715 ----- ----- RESID 94 (S): -3.486 -0.156 0.707 -0.973 -0.813 0.045 RESID 95 (L): 2.132 -0.158 -1.296 0.162 0.006 -0.509 RESID 96 (Q): -1.507 -0.107 0.384 1.566 0.222 -0.254 RESID 97 (K): -3.488 -0.030 0.338 0.440 -0.359 0.353 RESID 98 (Y): 2.758 -0.066 -0.449 0.127 -1.558 -0.168 RESID 99 (Y): -0.027 0.892 2.746 -4.386 -0.914 0.714 RESID 100 (E): -0.287 0.082 -0.434 0.106 0.771 -0.083 RESID 101 (A): 0.493 0.191 1.549 -0.106 0.117 -0.219 RESID 102 (V): 1.263 0.117 -0.454 1.670 0.016 0.642 RESID 103 (K): -0.405 -0.110 -0.086 0.420 0.111 -0.119 RESID 104 (E): -2.599 -0.045 -0.397 -0.402 0.116 -0.456 RESID 105 (E): -1.608 -0.243 -0.432 -0.870 0.457 -0.945 RESID 106 (L): -2.230 0.035 -0.161 -1.185 -1.189 -0.155 RESID 107 (D): -0.221 0.237 -1.601 -2.752 -0.197 -0.521 RESID 108 (R): 2.358 0.036 -1.275 -1.480 0.022 -0.453 RESID 109 (D): 0.624 0.074 -1.588 -1.806 0.074 0.340 RESID 110 (I): 1.560 0.126 -0.427 -1.580 -0.284 -0.420 RESID 111 (V): 8.906 0.283 1.092 -1.853 1.813 0.241 RESID 112 (S): 1.170 -0.336 2.139 1.194 -0.123 0.141 RESID 113 (K): -3.833 -0.123 0.989 0.595 0.731 -0.323 RESID 114 (N): -5.001 ----- -0.091 0.599 ----- -0.159 RESID 115 (N): -4.811 ----- -0.233 -0.269 ----- -0.759 RESID 116 (A): 0.976 0.018 1.064 0.532 0.946 0.262 RESID 117 (E): -0.400 ----- -1.674 0.220 ----- -0.284 DATA CS_STAT_INFO N RMS: 3.137 ppm Count: 111 Average Difference: 0.582 +/- 3.097 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 118 Average Difference: 0.059 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 1.169 ppm Count: 111 Average Difference: -0.014 +/- 1.174 ppm DATA CS_STAT_INFO CA RMS: 1.191 ppm Count: 116 Average Difference: -0.129 +/- 1.189 ppm DATA CS_STAT_INFO CB RMS: 1.026 ppm Count: 99 Average Difference: -0.173 +/- 1.016 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 111 Average Difference: -0.032 +/- 0.565 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.286 4.286 4.366 -0.080 RESID 2 (A): C 177.853 177.853 180.112 -2.259 RESID 2 (A): CA 52.661 52.661 54.377 -1.716 RESID 2 (A): CB 19.308 19.308 19.324 -0.016 RESID 3 (M): N 119.404 119.404 117.858 1.546 RESID 3 (M): HA 4.435 4.435 4.150 0.285 RESID 3 (M): C 176.731 176.731 177.862 -1.131 RESID 3 (M): CA 55.503 55.503 56.994 -1.491 RESID 3 (M): CB 32.795 32.795 31.660 1.135 RESID 3 (M): H 8.530 8.530 8.332 0.198 RESID 4 (G): N 109.968 109.968 105.223 4.745 RESID 4 (G): C 174.057 174.057 174.948 -0.891 RESID 4 (G): CA 45.363 45.363 46.229 -0.866 RESID 4 (G): H 8.414 8.414 8.324 0.090 RESID 5 (N): N 118.659 118.659 118.317 0.342 RESID 5 (N): HA 4.606 4.606 4.301 0.305 RESID 5 (N): C 175.443 175.443 176.590 -1.147 RESID 5 (N): CA 53.530 53.530 55.423 -1.893 RESID 5 (N): CB 38.876 38.876 38.455 0.422 RESID 5 (N): H 8.326 8.326 7.610 0.716 RESID 6 (E): N 120.909 120.909 116.473 4.436 RESID 6 (E): HA 4.097 4.097 4.441 -0.344 RESID 6 (E): C 176.261 176.261 175.488 0.773 RESID 6 (E): CA 57.171 57.171 56.123 1.048 RESID 6 (E): CB 29.715 29.715 29.916 -0.201 RESID 6 (E): H 8.633 8.633 8.032 0.601 RESID 7 (Y): N 120.283 120.283 113.689 6.594 RESID 7 (Y): HA 4.440 4.440 4.127 0.313 RESID 7 (Y): C 175.789 175.789 176.670 -0.881 RESID 7 (Y): CA 58.061 58.061 59.065 -1.004 RESID 7 (Y): CB 38.193 38.193 34.959 3.234 RESID 7 (Y): H 8.069 8.069 7.134 0.935 RESID 8 (K): N 121.780 121.780 119.840 1.940 RESID 8 (K): HA 4.107 4.107 4.054 0.053 RESID 8 (K): C 175.970 175.970 177.806 -1.836 RESID 8 (K): CA 56.550 56.550 59.229 -2.679 RESID 8 (K): CB 33.141 33.141 32.077 1.064 RESID 8 (K): H 7.868 7.868 8.324 -0.456 RESID 9 (D): N 119.825 119.825 115.479 4.346 RESID 9 (D): HA 4.577 4.577 4.541 0.036 RESID 9 (D): C 175.979 175.979 176.004 -0.025 RESID 9 (D): CA 54.608 54.608 54.551 0.057 RESID 9 (D): CB 41.455 41.455 40.226 1.229 RESID 9 (D): H 8.164 8.164 7.917 0.247 RESID 10 (N): N 119.410 119.410 117.491 1.919 RESID 10 (N): HA 4.935 4.935 5.069 -0.134 RESID 10 (N): C 174.654 174.654 174.437 0.217 RESID 10 (N): CA 52.792 52.792 52.834 -0.042 RESID 10 (N): CB 38.554 38.554 40.340 -1.786 RESID 10 (N): H 8.284 8.284 7.793 0.491 RESID 11 (A): N 122.716 122.716 124.512 -1.796 RESID 11 (A): HA 4.521 4.521 4.419 0.102 RESID 11 (A): CA 53.148 53.148 52.169 0.979 RESID 11 (A): CB 19.223 19.223 18.350 0.873 RESID 11 (A): H 8.260 8.260 7.111 1.149 RESID 12 (Y): HA 4.943 4.943 5.408 -0.465 RESID 12 (Y): C 177.075 177.075 175.012 2.063 RESID 12 (Y): CA 57.314 57.314 56.293 1.021 RESID 12 (Y): CB 42.614 42.614 42.838 -0.224 RESID 13 (I): N 114.211 114.211 117.680 -3.469 RESID 13 (I): HA 4.981 4.981 5.090 -0.109 RESID 13 (I): C 174.500 174.500 174.171 0.329 RESID 13 (I): CA 60.380 60.380 59.118 1.262 RESID 13 (I): CB 39.792 39.792 41.166 -1.374 RESID 13 (I): H 9.358 9.358 8.794 0.564 RESID 14 (Y): N 124.891 124.891 127.715 -2.824 RESID 14 (Y): HA 4.579 4.579 4.862 -0.283 RESID 14 (Y): C 173.192 173.192 173.755 -0.563 RESID 14 (Y): CA 56.202 56.202 57.167 -0.965 RESID 14 (Y): CB 40.163 40.163 39.870 0.293 RESID 14 (Y): H 9.163 9.163 9.102 0.061 RESID 15 (I): N 127.801 127.801 126.895 0.906 RESID 15 (I): HA 4.210 4.210 4.700 -0.490 RESID 15 (I): C 173.823 173.823 175.393 -1.570 RESID 15 (I): CA 59.616 59.616 59.387 0.229 RESID 15 (I): CB 39.735 39.735 40.338 -0.603 RESID 15 (I): H 8.569 8.569 8.309 0.260 RESID 16 (G): N 112.441 112.441 113.275 -0.834 RESID 16 (G): C 173.159 173.159 173.950 -0.791 RESID 16 (G): CA 43.244 43.244 42.990 0.254 RESID 16 (G): H 9.354 9.354 8.187 1.167 RESID 17 (N): N 114.797 114.797 117.863 -3.066 RESID 17 (N): HA 4.347 4.347 4.486 -0.139 RESID 17 (N): C 174.834 174.834 174.814 0.020 RESID 17 (N): CA 53.214 53.214 53.863 -0.649 RESID 17 (N): CB 37.826 37.826 38.152 -0.326 RESID 17 (N): H 8.552 8.552 8.586 -0.034 RESID 18 (L): N 114.526 114.526 123.573 -9.047 RESID 18 (L): HA 3.994 3.994 4.549 -0.555 RESID 18 (L): C 177.948 177.948 176.797 1.151 RESID 18 (L): CA 53.772 53.772 53.566 0.206 RESID 18 (L): CB 42.385 42.385 43.908 -1.523 RESID 18 (L): H 7.743 7.743 7.946 -0.203 RESID 19 (N): N 122.718 122.718 117.756 4.962 RESID 19 (N): HA 4.302 4.302 4.854 -0.552 RESID 19 (N): C 178.040 178.040 176.730 1.310 RESID 19 (N): CA 54.421 54.421 53.016 1.405 RESID 19 (N): CB 38.580 38.580 39.184 -0.605 RESID 19 (N): H 8.758 8.758 8.600 0.158 RESID 20 (R): N 128.821 128.821 121.060 7.761 RESID 20 (R): HA 3.790 3.790 4.127 -0.337 RESID 20 (R): C 175.566 175.566 176.056 -0.490 RESID 20 (R): CA 58.775 58.775 58.082 0.693 RESID 20 (R): CB 29.642 29.642 30.037 -0.395 RESID 20 (R): H 8.997 8.997 8.631 0.366 RESID 21 (E): N 117.438 117.438 118.004 -0.566 RESID 21 (E): HA 4.214 4.214 4.320 -0.106 RESID 21 (E): C 177.076 177.076 176.016 1.060 RESID 21 (E): CA 56.677 56.677 56.377 0.300 RESID 21 (E): CB 30.451 30.451 29.226 1.225 RESID 21 (E): H 9.043 9.043 8.332 0.711 RESID 22 (L): N 116.311 116.311 122.662 -6.351 RESID 22 (L): HA 4.491 4.491 4.332 0.159 RESID 22 (L): C 178.389 178.389 176.538 1.851 RESID 22 (L): CA 55.496 55.496 54.376 1.120 RESID 22 (L): CB 42.148 42.148 41.674 0.474 RESID 22 (L): H 7.183 7.183 7.272 -0.089 RESID 23 (T): N 113.850 113.850 116.888 -3.038 RESID 23 (T): HA 4.289 4.289 4.518 -0.229 RESID 23 (T): C 175.229 175.229 175.395 -0.166 RESID 23 (T): CA 59.895 59.895 60.167 -0.272 RESID 23 (T): CB 71.989 71.989 70.715 1.274 RESID 23 (T): H 8.743 8.743 7.981 0.762 RESID 24 (E): N 119.724 119.724 119.774 -0.050 RESID 24 (E): HA 3.591 3.591 4.072 -0.481 RESID 24 (E): C 178.597 178.597 178.654 -0.057 RESID 24 (E): CA 63.490 63.490 59.398 4.092 RESID 24 (E): CB 27.433 27.433 29.261 -1.828 RESID 24 (E): H 9.641 9.641 8.888 0.753 RESID 25 (G): N 104.430 104.430 108.034 -3.604 RESID 25 (G): C 175.425 175.425 176.050 -0.625 RESID 25 (G): CA 47.334 47.334 46.698 0.636 RESID 25 (G): H 8.423 8.423 7.751 0.672 RESID 26 (D): N 123.128 123.128 123.483 -0.355 RESID 26 (D): HA 4.530 4.530 4.470 0.060 RESID 26 (D): C 177.878 177.878 178.499 -0.621 RESID 26 (D): CA 57.429 57.429 57.628 -0.199 RESID 26 (D): CB 41.612 41.612 40.733 0.880 RESID 26 (D): H 7.859 7.859 7.638 0.221 RESID 27 (I): N 118.864 118.864 120.482 -1.618 RESID 27 (I): HA 3.534 3.534 3.775 -0.241 RESID 27 (I): C 178.225 178.225 178.014 0.211 RESID 27 (I): CA 65.627 65.627 65.607 0.020 RESID 27 (I): CB 37.614 37.614 38.093 -0.479 RESID 27 (I): H 8.055 8.055 8.070 -0.015 RESID 28 (L): N 119.416 119.416 118.893 0.523 RESID 28 (L): HA 3.861 3.861 4.273 -0.412 RESID 28 (L): C 179.884 179.884 179.274 0.610 RESID 28 (L): CA 58.758 58.758 57.662 1.096 RESID 28 (L): CB 41.137 41.137 41.140 -0.003 RESID 28 (L): H 8.423 8.423 7.850 0.573 RESID 29 (T): N 119.586 119.586 116.853 2.733 RESID 29 (T): HA 3.790 3.790 4.015 -0.225 RESID 29 (T): C 176.530 176.530 176.778 -0.248 RESID 29 (T): CA 67.322 67.322 67.257 0.065 RESID 29 (T): CB 68.372 68.372 68.491 -0.119 RESID 29 (T): H 8.552 8.552 7.884 0.668 RESID 30 (V): N 119.948 119.948 122.019 -2.071 RESID 30 (V): HA 3.601 3.601 3.747 -0.146 RESID 30 (V): C 178.670 178.670 177.684 0.986 RESID 30 (V): CA 66.081 66.081 66.386 -0.305 RESID 30 (V): CB 32.993 32.993 31.598 1.395 RESID 30 (V): H 7.959 7.959 7.791 0.168 RESID 31 (F): N 113.636 113.636 118.149 -4.513 RESID 31 (F): HA 4.006 4.006 4.493 -0.487 RESID 31 (F): C 180.133 180.133 178.002 2.131 RESID 31 (F): CA 62.266 62.266 60.609 1.657 RESID 31 (F): CB 37.711 37.711 38.074 -0.363 RESID 31 (F): H 8.726 8.726 8.692 0.034 RESID 32 (S): N 119.746 119.746 116.958 2.788 RESID 32 (S): HA 5.107 5.107 4.045 1.062 RESID 32 (S): C 173.450 173.450 176.404 -2.954 RESID 32 (S): CA 61.440 61.440 61.805 -0.365 RESID 32 (S): CB 62.690 62.690 62.270 0.420 RESID 32 (S): H 8.564 8.564 8.282 0.282 RESID 33 (E): N 118.689 118.689 120.258 -1.569 RESID 33 (E): HA 3.854 3.854 3.965 -0.111 RESID 33 (E): C 176.471 176.471 176.120 0.351 RESID 33 (E): CA 57.997 57.997 57.022 0.975 RESID 33 (E): CB 29.503 29.503 29.313 0.190 RESID 33 (E): H 6.733 6.733 7.718 -0.985 RESID 34 (Y): N 111.313 111.313 116.845 -5.532 RESID 34 (Y): HA 4.469 4.469 4.465 0.004 RESID 34 (Y): C 174.351 174.351 174.313 0.038 RESID 34 (Y): CA 57.940 57.940 56.698 1.242 RESID 34 (Y): CB 39.557 39.557 38.957 0.600 RESID 34 (Y): H 6.662 6.662 7.501 -0.839 RESID 35 (G): N 106.055 106.055 108.572 -2.517 RESID 35 (G): C 170.709 170.709 173.911 -3.202 RESID 35 (G): CA 45.230 45.230 44.627 0.603 RESID 35 (G): H 7.302 7.302 7.334 -0.032 RESID 36 (V): N 121.596 121.596 118.875 2.721 RESID 36 (V): HA 4.492 4.492 4.007 0.485 RESID 36 (V): CA 59.912 59.912 60.605 -0.693 RESID 36 (V): CB 33.632 33.632 31.265 2.367 RESID 36 (V): H 8.595 8.595 7.520 1.075 RESID 37 (P): HA 4.499 4.499 4.277 0.222 RESID 37 (P): C 176.150 176.150 175.713 0.437 RESID 37 (P): CA 62.320 62.320 64.383 -2.063 RESID 37 (P): CB 31.945 31.945 30.301 1.644 RESID 38 (V): N 114.135 114.135 121.254 -7.119 RESID 38 (V): HA 4.436 4.436 4.345 0.091 RESID 38 (V): C 175.124 175.124 175.086 0.038 RESID 38 (V): CA 60.488 60.488 59.352 1.136 RESID 38 (V): CB 32.560 32.560 34.346 -1.786 RESID 38 (V): H 9.006 9.006 7.840 1.166 RESID 39 (D): N 118.095 118.095 122.642 -4.547 RESID 39 (D): HA 4.626 4.626 4.661 -0.035 RESID 39 (D): C 174.577 174.577 174.830 -0.253 RESID 39 (D): CA 54.706 54.706 54.936 -0.230 RESID 39 (D): CB 43.495 43.495 40.890 2.605 RESID 39 (D): H 7.454 7.454 8.227 -0.773 RESID 40 (V): N 121.566 121.566 123.911 -2.345 RESID 40 (V): HA 4.897 4.897 4.621 0.276 RESID 40 (V): C 170.928 170.928 174.955 -4.027 RESID 40 (V): CA 60.729 60.729 60.495 0.235 RESID 40 (V): CB 34.373 34.373 34.923 -0.550 RESID 40 (V): H 7.576 7.576 8.086 -0.510 RESID 41 (I): N 125.247 125.247 129.783 -4.536 RESID 41 (I): HA 4.752 4.752 4.645 0.107 RESID 41 (I): C 175.440 175.440 174.159 1.281 RESID 41 (I): CA 61.609 61.609 60.123 1.486 RESID 41 (I): H 8.929 8.929 9.223 -0.294 RESID 42 (L): N 128.791 128.791 128.918 -0.127 RESID 42 (L): HA 4.387 4.387 4.580 -0.193 RESID 42 (L): C 174.979 174.979 175.545 -0.566 RESID 42 (L): CA 53.345 53.345 53.784 -0.439 RESID 42 (L): CB 43.298 43.298 43.300 -0.002 RESID 42 (L): H 8.309 8.309 8.886 -0.577 RESID 43 (S): N 122.753 122.753 122.246 0.507 RESID 43 (S): HA 3.821 3.821 4.213 -0.392 RESID 43 (S): C 173.870 173.870 173.618 0.252 RESID 43 (S): CA 59.707 59.707 58.043 1.664 RESID 43 (S): CB 62.714 62.714 62.642 0.071 RESID 43 (S): H 8.317 8.317 8.253 0.064 RESID 44 (R): N 128.068 128.068 127.065 1.003 RESID 44 (R): HA 4.763 4.763 4.730 0.033 RESID 44 (R): C 175.094 175.094 175.450 -0.356 RESID 44 (R): CA 54.100 54.100 54.426 -0.326 RESID 44 (R): CB 34.218 34.218 33.134 1.084 RESID 44 (R): H 8.152 8.152 7.883 0.269 RESID 45 (D): N 123.595 123.595 121.078 2.517 RESID 45 (D): HA 4.172 4.172 4.502 -0.330 RESID 45 (D): C 177.467 177.467 177.236 0.231 RESID 45 (D): CA 54.898 54.898 54.067 0.831 RESID 45 (D): CB 43.568 43.568 42.773 0.795 RESID 45 (D): H 8.628 8.628 8.738 -0.110 RESID 46 (E): N 125.161 125.161 123.615 1.546 RESID 46 (E): HA 3.843 3.843 4.141 -0.298 RESID 46 (E): C 175.690 175.690 176.662 -0.972 RESID 46 (E): CA 58.861 58.861 58.105 0.756 RESID 46 (E): CB 29.636 29.636 29.796 -0.160 RESID 46 (E): H 9.013 9.013 8.882 0.131 RESID 47 (N): N 115.135 115.135 116.954 -1.819 RESID 47 (N): HA 4.842 4.842 4.805 0.037 RESID 47 (N): C 176.655 176.655 176.834 -0.179 RESID 47 (N): CA 54.897 54.897 54.356 0.541 RESID 47 (N): CB 40.141 40.141 39.757 0.384 RESID 47 (N): H 8.926 8.926 8.662 0.264 RESID 48 (T): N 107.544 107.544 112.748 -5.204 RESID 48 (T): HA 4.400 4.400 4.482 -0.082 RESID 48 (T): C 176.484 176.484 175.598 0.886 RESID 48 (T): CA 61.513 61.513 62.036 -0.523 RESID 48 (T): CB 71.189 71.189 69.443 1.746 RESID 48 (T): H 8.455 8.455 8.792 -0.337 RESID 49 (G): N 111.753 111.753 109.786 1.967 RESID 49 (G): C 173.167 173.167 173.364 -0.197 RESID 49 (G): CA 45.628 45.628 45.584 0.044 RESID 49 (G): H 8.607 8.607 7.672 0.935 RESID 50 (E): N 119.978 119.978 119.731 0.247 RESID 50 (E): HA 4.071 4.071 4.455 -0.384 RESID 50 (E): C 176.629 176.629 176.044 0.585 RESID 50 (E): CA 56.500 56.500 54.771 1.729 RESID 50 (E): CB 30.927 30.927 30.268 0.659 RESID 50 (E): H 7.796 7.796 8.074 -0.278 RESID 51 (S): N 115.672 115.672 117.146 -1.474 RESID 51 (S): HA 4.205 4.205 4.580 -0.375 RESID 51 (S): C 176.532 176.532 175.035 1.497 RESID 51 (S): CA 58.320 58.320 59.266 -0.946 RESID 51 (S): CB 64.596 64.596 63.194 1.402 RESID 51 (S): H 8.889 8.889 8.552 0.337 RESID 52 (Q): N 123.139 123.139 125.727 -2.588 RESID 52 (Q): HA 4.421 4.421 4.175 0.246 RESID 52 (Q): C 177.396 177.396 176.903 0.493 RESID 52 (Q): CA 55.051 55.051 56.952 -1.901 RESID 52 (Q): CB 29.874 29.874 28.867 1.007 RESID 52 (Q): H 9.078 9.078 8.815 0.263 RESID 53 (G): N 105.904 105.904 106.085 -0.181 RESID 53 (G): C 172.046 172.046 173.415 -1.369 RESID 53 (G): CA 46.550 46.550 44.672 1.878 RESID 53 (G): H 8.851 8.851 8.307 0.544 RESID 54 (F): N 111.888 111.888 113.730 -1.842 RESID 54 (F): HA 5.253 5.253 5.112 0.141 RESID 54 (F): C 171.570 171.570 172.540 -0.970 RESID 54 (F): CA 55.592 55.592 55.440 0.152 RESID 54 (F): CB 40.806 40.806 40.343 0.463 RESID 54 (F): H 6.827 6.827 7.071 -0.244 RESID 55 (A): N 121.888 121.888 119.860 2.028 RESID 55 (A): HA 5.032 5.032 4.779 0.253 RESID 55 (A): C 172.957 172.957 174.262 -1.305 RESID 55 (A): CA 49.477 49.477 50.962 -1.485 RESID 55 (A): H 8.927 8.927 8.286 0.641 RESID 56 (Y): N 115.049 115.049 115.985 -0.936 RESID 56 (Y): HA 5.602 5.602 5.724 -0.122 RESID 56 (Y): C 175.162 175.162 174.140 1.022 RESID 56 (Y): CA 55.444 55.444 56.494 -1.050 RESID 56 (Y): CB 42.189 42.189 42.846 -0.658 RESID 56 (Y): H 9.020 9.020 8.968 0.052 RESID 57 (L): N 122.745 122.745 122.942 -0.197 RESID 57 (L): HA 4.713 4.713 4.852 -0.139 RESID 57 (L): C 172.371 172.371 174.666 -2.295 RESID 57 (L): CA 54.712 54.712 54.109 0.603 RESID 57 (L): CB 46.754 46.754 46.022 0.732 RESID 57 (L): H 8.706 8.706 8.707 -0.001 RESID 58 (K): N 125.469 125.469 128.391 -2.922 RESID 58 (K): HA 4.467 4.467 4.668 -0.201 RESID 58 (K): C 175.152 175.152 174.203 0.949 RESID 58 (K): CA 54.494 54.494 54.127 0.367 RESID 58 (K): CB 36.479 36.479 33.760 2.719 RESID 58 (K): H 7.948 7.948 8.819 -0.871 RESID 59 (Y): N 126.261 126.261 121.273 4.988 RESID 59 (Y): HA 5.003 5.003 4.773 0.230 RESID 59 (Y): C 176.020 176.020 174.102 1.918 RESID 59 (Y): CA 57.992 57.992 55.440 2.552 RESID 59 (Y): CB 41.715 41.715 40.373 1.342 RESID 59 (Y): H 8.957 8.957 7.522 1.435 RESID 60 (E): N 120.342 120.342 122.412 -2.070 RESID 60 (E): HA 3.839 3.839 4.358 -0.519 RESID 60 (E): C 175.346 175.346 175.716 -0.370 RESID 60 (E): CA 59.057 59.057 56.087 2.970 RESID 60 (E): CB 30.653 30.653 30.070 0.583 RESID 60 (E): H 8.845 8.845 8.833 0.012 RESID 61 (D): N 116.193 116.193 125.163 -8.970 RESID 61 (D): HA 4.915 4.915 4.715 0.201 RESID 61 (D): C 176.659 176.659 175.658 1.001 RESID 61 (D): CA 51.856 51.856 54.985 -3.129 RESID 61 (D): CB 43.726 43.726 42.802 0.924 RESID 61 (D): H 7.922 7.922 8.177 -0.255 RESID 62 (Q): N 125.812 125.812 123.709 2.103 RESID 62 (Q): HA 4.221 4.221 4.225 -0.004 RESID 62 (Q): C 178.430 178.430 176.578 1.852 RESID 62 (Q): CA 58.449 58.449 57.489 0.960 RESID 62 (Q): CB 28.076 28.076 29.075 -0.999 RESID 62 (Q): H 8.964 8.964 8.804 0.160 RESID 63 (R): N 120.943 120.943 119.398 1.545 RESID 63 (R): HA 3.979 3.979 4.240 -0.261 RESID 63 (R): C 179.350 179.350 178.463 0.887 RESID 63 (R): CA 59.398 59.398 58.823 0.575 RESID 63 (R): CB 29.466 29.466 30.778 -1.312 RESID 63 (R): H 8.965 8.965 7.848 1.117 RESID 64 (S): N 115.358 115.358 116.040 -0.682 RESID 64 (S): HA 3.898 3.898 4.350 -0.452 RESID 64 (S): C 174.444 174.444 176.340 -1.896 RESID 64 (S): CA 62.459 62.459 62.274 0.185 RESID 64 (S): CB 62.040 62.040 62.799 -0.759 RESID 64 (S): H 8.065 8.065 9.531 -1.466 RESID 65 (T): N 113.614 113.614 116.453 -2.839 RESID 65 (T): HA 3.751 3.751 4.468 -0.717 RESID 65 (T): C 175.357 175.357 176.690 -1.333 RESID 65 (T): CA 66.292 66.292 65.343 0.949 RESID 65 (T): CB 68.457 68.457 68.602 -0.145 RESID 65 (T): H 7.484 7.484 8.075 -0.591 RESID 66 (I): N 120.736 120.736 122.365 -1.629 RESID 66 (I): HA 3.653 3.653 4.267 -0.614 RESID 66 (I): C 177.518 177.518 177.898 -0.380 RESID 66 (I): CA 64.014 64.014 62.263 1.751 RESID 66 (I): CB 42.194 42.194 36.366 5.828 RESID 66 (I): H 6.976 6.976 7.563 -0.587 RESID 67 (L): N 117.584 117.584 121.764 -4.180 RESID 67 (L): HA 3.921 3.921 3.970 -0.049 RESID 67 (L): C 179.650 179.650 178.667 0.983 RESID 67 (L): CA 57.452 57.452 58.485 -1.033 RESID 67 (L): CB 42.172 42.172 41.850 0.322 RESID 67 (L): H 7.006 7.006 7.831 -0.825 RESID 68 (A): N 121.025 121.025 121.256 -0.231 RESID 68 (A): HA 3.285 3.285 3.931 -0.646 RESID 68 (A): C 179.216 179.216 179.700 -0.484 RESID 68 (A): CA 55.564 55.564 55.388 0.176 RESID 68 (A): CB 18.852 18.852 18.130 0.722 RESID 68 (A): H 8.121 8.121 8.677 -0.556 RESID 69 (V): N 117.799 117.799 117.824 -0.025 RESID 69 (V): HA 3.243 3.243 3.544 -0.301 RESID 69 (V): C 178.541 178.541 178.155 0.386 RESID 69 (V): CA 67.237 67.237 66.698 0.539 RESID 69 (V): CB 31.679 31.679 31.703 -0.024 RESID 69 (V): H 8.012 8.012 7.658 0.354 RESID 70 (D): N 117.013 117.013 117.389 -0.376 RESID 70 (D): HA 4.339 4.339 4.488 -0.149 RESID 70 (D): C 178.330 178.330 177.378 0.952 RESID 70 (D): CA 57.131 57.131 56.803 0.328 RESID 70 (D): CB 40.465 40.465 41.542 -1.077 RESID 70 (D): H 8.216 8.216 7.936 0.280 RESID 71 (N): N 112.777 112.777 116.344 -3.567 RESID 71 (N): HA 4.587 4.587 4.640 -0.053 RESID 71 (N): C 176.314 176.314 177.105 -0.791 RESID 71 (N): CA 55.474 55.474 55.187 0.287 RESID 71 (N): CB 40.592 40.592 39.129 1.463 RESID 71 (N): H 7.582 7.582 8.202 -0.620 RESID 72 (L): N 116.551 116.551 117.245 -0.694 RESID 72 (L): HA 4.494 4.494 4.045 0.449 RESID 72 (L): C 177.500 177.500 176.452 1.048 RESID 72 (L): CA 54.590 54.590 55.489 -0.899 RESID 72 (L): CB 42.862 42.862 41.624 1.238 RESID 72 (L): H 8.201 8.201 7.947 0.254 RESID 73 (N): N 118.974 118.974 117.759 1.215 RESID 73 (N): HA 4.392 4.392 4.647 -0.255 RESID 73 (N): C 177.151 177.151 176.420 0.731 RESID 73 (N): CA 56.276 56.276 54.529 1.747 RESID 73 (N): CB 38.853 38.853 37.925 0.928 RESID 73 (N): H 7.406 7.406 7.565 -0.159 RESID 74 (G): N 116.478 116.478 114.612 1.866 RESID 74 (G): C 172.756 172.756 173.860 -1.104 RESID 74 (G): CA 45.662 45.662 44.975 0.687 RESID 74 (G): H 9.106 9.106 8.998 0.108 RESID 75 (F): N 123.853 123.853 123.287 0.566 RESID 75 (F): HA 4.328 4.328 4.448 -0.120 RESID 75 (F): C 175.065 175.065 174.517 0.548 RESID 75 (F): CA 58.371 58.371 58.174 0.197 RESID 75 (F): CB 40.947 40.947 40.198 0.749 RESID 75 (F): H 8.074 8.074 7.725 0.349 RESID 76 (K): N 126.700 126.700 127.092 -0.392 RESID 76 (K): HA 4.536 4.536 4.816 -0.280 RESID 76 (K): C 175.395 175.395 175.606 -0.211 RESID 76 (K): CA 56.227 56.227 55.765 0.462 RESID 76 (K): CB 32.969 32.969 33.348 -0.379 RESID 76 (K): H 7.766 7.766 8.021 -0.255 RESID 77 (I): N 120.686 120.686 124.320 -3.634 RESID 77 (I): HA 4.231 4.231 4.232 -0.001 RESID 77 (I): C 177.605 177.605 176.415 1.190 RESID 77 (I): CA 59.981 59.981 60.410 -0.429 RESID 77 (I): CB 40.409 40.409 38.895 1.514 RESID 77 (I): H 8.005 8.005 8.869 -0.864 RESID 78 (G): N 118.352 118.352 116.770 1.582 RESID 78 (G): C 175.639 175.639 175.029 0.610 RESID 78 (G): CA 47.227 47.227 45.336 1.891 RESID 78 (G): H 9.800 9.800 8.952 0.848 RESID 79 (G): N 104.167 104.167 104.616 -0.449 RESID 79 (G): C 173.371 173.371 174.320 -0.949 RESID 79 (G): CA 45.037 45.037 44.781 0.256 RESID 79 (G): H 8.795 8.795 8.256 0.539 RESID 80 (R): N 119.090 119.090 121.926 -2.836 RESID 80 (R): HA 4.590 4.590 4.568 0.022 RESID 80 (R): C 174.563 174.563 174.805 -0.242 RESID 80 (R): CA 54.615 54.615 53.659 0.956 RESID 80 (R): CB 33.487 33.487 31.199 2.288 RESID 80 (R): H 7.281 7.281 7.426 -0.145 RESID 81 (A): N 126.039 126.039 129.533 -3.494 RESID 81 (A): HA 4.216 4.216 4.443 -0.227 RESID 81 (A): C 177.149 177.149 177.138 0.011 RESID 81 (A): CA 51.081 51.081 51.559 -0.478 RESID 81 (A): CB 19.226 19.226 18.716 0.510 RESID 81 (A): H 8.651 8.651 8.868 -0.217 RESID 82 (L): N 125.451 125.451 126.125 -0.674 RESID 82 (L): HA 4.390 4.390 4.289 0.101 RESID 82 (L): C 177.498 177.498 176.502 0.996 RESID 82 (L): CA 56.065 56.065 55.125 0.940 RESID 82 (L): CB 43.267 43.267 42.618 0.649 RESID 82 (L): H 8.805 8.805 8.728 0.077 RESID 83 (K): N 123.253 123.253 123.951 -0.698 RESID 83 (K): C 174.892 174.892 175.370 -0.478 RESID 83 (K): CA 54.892 54.892 53.854 1.038 RESID 83 (K): H 7.768 7.768 8.595 -0.827 RESID 84 (I): N 125.577 125.577 124.236 1.341 RESID 84 (I): HA 5.581 5.581 5.418 0.163 RESID 84 (I): C 174.901 174.901 175.697 -0.796 RESID 84 (I): CA 58.803 58.803 58.101 0.702 RESID 84 (I): CB 40.306 40.306 39.671 0.635 RESID 84 (I): H 8.616 8.616 8.657 -0.041 RESID 85 (D): N 125.373 125.373 124.736 0.637 RESID 85 (D): HA 4.909 4.909 4.928 -0.019 RESID 85 (D): C 174.826 174.826 174.673 0.153 RESID 85 (D): CA 52.372 52.372 52.121 0.251 RESID 85 (D): CB 45.290 45.290 44.579 0.711 RESID 85 (D): H 8.907 8.907 8.563 0.344 RESID 86 (H): N 121.396 121.396 123.856 -2.460 RESID 86 (H): CA 57.540 57.540 57.631 -0.091 RESID 86 (H): CB 30.985 30.985 30.315 0.670 RESID 86 (H): H 8.970 8.970 8.835 0.135 RESID 87 (T): N 116.761 116.761 119.333 -2.572 RESID 87 (T): HA 4.652 4.652 4.694 -0.042 RESID 87 (T): C 171.272 171.272 172.315 -1.043 RESID 87 (T): CA 60.710 60.710 60.606 0.104 RESID 87 (T): CB 69.764 69.764 70.627 -0.863 RESID 87 (T): H 8.557 8.557 8.708 -0.151 RESID 88 (F): N 120.343 120.343 122.321 -1.978 RESID 88 (F): HA 5.273 5.273 5.095 0.178 RESID 88 (F): C 174.288 174.288 173.636 0.652 RESID 88 (F): CA 55.959 55.959 55.492 0.467 RESID 88 (F): CB 41.079 41.079 39.474 1.605 RESID 88 (F): H 8.114 8.114 8.087 0.027 RESID 89 (Y): N 123.043 123.043 126.763 -3.720 RESID 89 (Y): HA 4.026 4.026 4.163 -0.137 RESID 89 (Y): C 173.155 173.155 174.353 -1.198 RESID 89 (Y): CA 57.493 57.493 57.002 0.492 RESID 89 (Y): CB 39.829 39.829 40.240 -0.411 RESID 89 (Y): H 8.176 8.176 8.207 -0.031 RESID 90 (R): N 129.004 129.004 128.840 0.164 RESID 90 (R): HA 4.398 4.398 4.376 0.022 RESID 90 (R): CA 51.548 51.548 52.568 -1.020 RESID 90 (R): CB 30.882 30.882 30.049 0.833 RESID 90 (R): H 7.078 7.078 7.989 -0.911 RESID 91 (P): HA 4.155 4.155 3.967 0.188 RESID 91 (P): C 176.340 176.340 176.754 -0.414 RESID 91 (P): CA 62.454 62.454 62.696 -0.242 RESID 91 (P): CB 33.072 33.072 31.914 1.158 RESID 92 (K): N 119.682 119.682 124.634 -4.952 RESID 92 (K): CA 54.711 54.711 55.142 -0.431 RESID 92 (K): H 8.644 8.644 8.248 0.396 RESID 93 (R): C 178.899 178.899 177.459 1.440 RESID 93 (R): CA 59.125 59.125 58.897 0.228 RESID 94 (S): N 112.166 112.166 114.988 -2.822 RESID 94 (S): HA 4.176 4.176 4.328 -0.152 RESID 94 (S): C 175.776 175.776 175.283 0.493 RESID 94 (S): CA 60.031 60.031 60.435 -0.404 RESID 94 (S): CB 62.152 62.152 62.710 -0.558 RESID 94 (S): H 8.299 8.299 8.279 0.020 RESID 95 (L): N 122.179 122.179 120.509 1.670 RESID 95 (L): HA 4.651 4.651 4.505 0.146 RESID 95 (L): C 175.381 175.381 176.821 -1.440 RESID 95 (L): CA 53.934 53.934 52.825 1.109 RESID 95 (L): CB 41.861 41.861 39.832 2.029 RESID 95 (L): H 7.159 7.159 7.349 -0.190 RESID 96 (Q): N 118.834 118.834 120.724 -1.890 RESID 96 (Q): HA 4.030 4.030 4.087 -0.057 RESID 96 (Q): C 177.751 177.751 177.708 0.043 RESID 96 (Q): CA 60.705 60.705 59.440 1.265 RESID 96 (Q): CB 28.822 28.822 28.137 0.685 RESID 96 (Q): H 7.329 7.329 7.874 -0.545 RESID 97 (K): N 116.469 116.469 119.160 -2.691 RESID 97 (K): HA 4.060 4.060 4.120 -0.060 RESID 97 (K): C 179.164 179.164 178.775 0.389 RESID 97 (K): CA 59.430 59.430 58.951 0.479 RESID 97 (K): CB 31.511 31.511 31.954 -0.444 RESID 97 (K): H 8.614 8.614 8.511 0.103 RESID 98 (Y): N 124.165 124.165 121.663 2.502 RESID 98 (Y): HA 4.079 4.079 4.102 -0.023 RESID 98 (Y): C 177.316 177.316 177.713 -0.397 RESID 98 (Y): CA 62.205 62.205 61.738 0.467 RESID 98 (Y): CB 37.162 37.162 38.286 -1.124 RESID 98 (Y): H 7.585 7.585 7.620 -0.035 RESID 99 (Y): N 117.955 117.955 118.144 -0.189 RESID 99 (Y): HA 5.078 5.078 4.249 0.829 RESID 99 (Y): C 180.957 180.957 178.391 2.566 RESID 99 (Y): CA 57.741 57.741 60.408 -2.667 RESID 99 (Y): CB 37.083 37.083 37.645 -0.562 RESID 99 (Y): H 8.660 8.660 8.537 0.123 RESID 100 (E): N 118.796 118.796 120.018 -1.222 RESID 100 (E): HA 4.024 4.024 3.839 0.185 RESID 100 (E): C 178.571 178.571 178.432 0.139 RESID 100 (E): CA 59.400 59.400 59.650 -0.250 RESID 100 (E): CB 29.660 29.660 29.677 -0.017 RESID 100 (E): H 8.263 8.263 8.234 0.029 RESID 101 (A): N 123.346 123.346 122.617 0.729 RESID 101 (A): HA 4.244 4.244 4.030 0.214 RESID 101 (A): C 181.331 181.331 179.870 1.461 RESID 101 (A): CA 54.851 54.851 55.057 -0.206 RESID 101 (A): CB 18.559 18.559 18.440 0.119 RESID 101 (A): H 7.966 7.966 8.126 -0.160 RESID 102 (V): N 120.241 120.241 118.834 1.407 RESID 102 (V): HA 3.713 3.713 3.419 0.294 RESID 102 (V): C 176.967 176.967 178.060 -1.093 RESID 102 (V): CA 67.433 67.433 66.629 0.804 RESID 102 (V): CB 31.721 31.721 31.561 0.160 RESID 102 (V): H 8.331 8.331 8.188 0.143 RESID 103 (K): N 120.001 120.001 119.848 0.153 RESID 103 (K): HA 3.859 3.859 4.016 -0.157 RESID 103 (K): C 178.500 178.500 178.706 -0.206 RESID 103 (K): CA 59.652 59.652 58.953 0.700 RESID 103 (K): CB 32.040 32.040 31.937 0.103 RESID 103 (K): H 8.201 8.201 8.079 0.122 RESID 104 (E): N 116.335 116.335 118.984 -2.649 RESID 104 (E): HA 3.928 3.928 3.995 -0.067 RESID 104 (E): C 178.645 178.645 178.970 -0.325 RESID 104 (E): CA 59.110 59.110 59.485 -0.375 RESID 104 (E): CB 29.607 29.607 29.498 0.109 RESID 104 (E): H 7.909 7.909 8.507 -0.598 RESID 105 (E): N 119.210 119.210 120.302 -1.092 RESID 105 (E): HA 3.844 3.844 4.063 -0.219 RESID 105 (E): C 178.613 178.613 179.157 -0.544 RESID 105 (E): CA 58.162 58.162 58.993 -0.832 RESID 105 (E): CB 29.754 29.754 29.266 0.488 RESID 105 (E): H 7.257 7.257 8.117 -0.860 RESID 106 (L): N 117.408 117.408 119.230 -1.822 RESID 106 (L): HA 3.976 3.976 3.999 -0.023 RESID 106 (L): C 178.646 178.646 179.059 -0.413 RESID 106 (L): CA 56.699 56.699 57.805 -1.106 RESID 106 (L): CB 40.455 40.455 41.645 -1.190 RESID 106 (L): H 8.169 8.169 7.981 0.188 RESID 107 (D): N 119.073 119.073 119.617 -0.544 RESID 107 (D): HA 4.521 4.521 4.416 0.105 RESID 107 (D): C 177.069 177.069 179.151 -2.082 RESID 107 (D): CA 55.099 55.099 57.317 -2.218 RESID 107 (D): CB 40.670 40.670 40.126 0.544 RESID 107 (D): H 8.003 8.003 8.594 -0.591 RESID 108 (R): N 120.705 120.705 117.617 3.088 RESID 108 (R): HA 4.067 4.067 4.321 -0.254 RESID 108 (R): C 176.990 176.990 177.277 -0.287 RESID 108 (R): CA 57.517 57.517 57.036 0.481 RESID 108 (R): CB 30.407 30.407 29.905 0.502 RESID 108 (R): H 7.603 7.603 7.879 -0.276 RESID 109 (D): N 120.246 120.246 119.741 0.505 RESID 109 (D): HA 4.521 4.521 4.551 -0.030 RESID 109 (D): C 176.630 176.630 177.661 -1.031 RESID 109 (D): CA 55.028 55.028 56.375 -1.347 RESID 109 (D): CB 40.936 40.936 41.535 -0.599 RESID 109 (D): H 8.226 8.226 7.617 0.609 RESID 110 (I): N 120.386 120.386 118.764 1.622 RESID 110 (I): HA 3.987 3.987 4.001 -0.014 RESID 110 (I): C 176.996 176.996 177.601 -0.605 RESID 110 (I): CA 62.241 62.241 63.726 -1.485 RESID 110 (I): CB 38.359 38.359 38.682 -0.323 RESID 110 (I): H 7.863 7.863 8.016 -0.153 RESID 111 (V): N 122.548 122.548 116.051 6.497 RESID 111 (V): HA 3.946 3.946 3.386 0.560 RESID 111 (V): C 176.938 176.938 177.101 -0.163 RESID 111 (V): CA 63.499 63.499 64.790 -1.292 RESID 111 (V): CB 32.223 32.223 30.427 1.796 RESID 111 (V): H 8.016 8.016 8.059 -0.043 RESID 112 (S): N 117.984 117.984 112.761 5.223 RESID 112 (S): HA 4.317 4.317 4.066 0.251 RESID 112 (S): C 175.154 175.154 173.796 1.358 RESID 112 (S): CA 59.025 59.025 60.792 -1.767 RESID 112 (S): CB 63.419 63.419 62.415 1.004 RESID 112 (S): H 8.187 8.187 8.536 -0.349 RESID 113 (K): N 122.727 122.727 122.247 0.480 RESID 113 (K): HA 4.209 4.209 4.469 -0.260 RESID 113 (K): C 176.713 176.713 175.464 1.249 RESID 113 (K): CA 56.844 56.844 55.750 1.094 RESID 113 (K): CB 32.794 32.794 33.009 -0.215 RESID 113 (K): H 8.152 8.152 8.216 -0.064 RESID 114 (N): N 118.886 118.886 123.265 -4.379 RESID 114 (N): C 175.227 175.227 174.958 0.269 RESID 114 (N): CA 53.549 53.549 53.960 -0.411 RESID 114 (N): H 8.261 8.261 8.887 -0.626 RESID 115 (N): N 119.345 119.345 117.880 1.465 RESID 115 (N): C 174.896 174.896 173.652 1.244 RESID 115 (N): CA 53.476 53.476 53.751 -0.275 RESID 115 (N): H 8.257 8.257 8.446 -0.189 RESID 116 (A): N 123.669 123.669 124.250 -0.581 RESID 116 (A): HA 4.254 4.254 4.564 -0.310 RESID 116 (A): C 177.567 177.567 177.225 0.342 RESID 116 (A): CA 52.678 52.678 51.925 0.753 RESID 116 (A): CB 19.243 19.243 18.782 0.461 RESID 116 (A): H 8.094 8.094 8.335 -0.241 RESID 117 (E): N 120.083 120.083 119.953 0.130 RESID 117 (E): C 175.564 175.564 176.050 -0.486 RESID 117 (E): CA 56.602 56.602 56.184 0.417 RESID 117 (E): H 8.221 8.221 8.956 -0.735 N HA C CA CB H RESID 3 (M): 1.546 0.285 -1.131 -1.491 1.135 0.198 RESID 4 (G): 4.745 ----- -0.891 -0.866 ----- 0.090 RESID 5 (N): 0.342 0.305 -1.147 -1.893 0.422 0.716 RESID 6 (E): 4.436 -0.344 0.773 1.048 -0.201 0.601 RESID 7 (Y): 6.594 0.313 -0.881 -1.004 3.234 0.935 RESID 8 (K): 1.940 0.053 -1.836 -2.679 1.064 -0.456 RESID 9 (D): 4.346 0.036 -0.025 0.057 1.229 0.247 RESID 10 (N): 1.919 -0.134 0.217 -0.042 -1.786 0.491 RESID 11 (A): -1.796 0.102 ----- 0.979 0.873 1.149 RESID 12 (Y): ----- -0.465 2.063 1.021 -0.224 ----- RESID 13 (I): -3.469 -0.109 0.329 1.262 -1.374 0.564 RESID 14 (Y): -2.824 -0.283 -0.563 -0.965 0.293 0.061 RESID 15 (I): 0.906 -0.490 -1.570 0.229 -0.603 0.260 RESID 16 (G): -0.834 ----- -0.791 0.254 ----- 1.167 RESID 17 (N): -3.066 -0.139 0.020 -0.649 -0.326 -0.034 RESID 18 (L): -9.047 -0.555 1.151 0.206 -1.523 -0.203 RESID 19 (N): 4.962 -0.552 1.310 1.405 -0.605 0.158 RESID 20 (R): 7.761 -0.337 -0.490 0.693 -0.395 0.366 RESID 21 (E): -0.566 -0.106 1.060 0.300 1.225 0.711 RESID 22 (L): -6.351 0.159 1.851 1.120 0.474 -0.089 RESID 23 (T): -3.038 -0.229 -0.166 -0.272 1.274 0.762 RESID 24 (E): -0.050 -0.481 -0.057 4.092 -1.828 0.753 RESID 25 (G): -3.604 ----- -0.625 0.636 ----- 0.672 RESID 26 (D): -0.355 0.060 -0.621 -0.199 0.880 0.221 RESID 27 (I): -1.618 -0.241 0.211 0.020 -0.479 -0.015 RESID 28 (L): 0.523 -0.412 0.610 1.096 -0.003 0.573 RESID 29 (T): 2.733 -0.225 -0.248 0.065 -0.119 0.668 RESID 30 (V): -2.071 -0.146 0.986 -0.305 1.395 0.168 RESID 31 (F): -4.513 -0.487 2.131 1.657 -0.363 0.034 RESID 32 (S): 2.788 1.062 -2.954 -0.365 0.420 0.282 RESID 33 (E): -1.569 -0.111 0.351 0.975 0.190 -0.985 RESID 34 (Y): -5.532 0.004 0.038 1.242 0.600 -0.839 RESID 35 (G): -2.517 ----- -3.202 0.603 ----- -0.032 RESID 36 (V): 2.721 0.485 ----- -0.693 2.367 1.075 RESID 37 (P): ----- 0.222 0.437 -2.063 1.644 ----- RESID 38 (V): -7.119 0.091 0.038 1.136 -1.786 1.166 RESID 39 (D): -4.547 -0.035 -0.253 -0.230 2.605 -0.773 RESID 40 (V): -2.345 0.276 -4.027 0.235 -0.550 -0.510 RESID 41 (I): -4.536 0.107 1.281 1.486 ----- -0.294 RESID 42 (L): -0.127 -0.193 -0.566 -0.439 -0.002 -0.577 RESID 43 (S): 0.507 -0.392 0.252 1.664 0.071 0.064 RESID 44 (R): 1.003 0.033 -0.356 -0.326 1.084 0.269 RESID 45 (D): 2.517 -0.330 0.231 0.831 0.795 -0.110 RESID 46 (E): 1.546 -0.298 -0.972 0.756 -0.160 0.131 RESID 47 (N): -1.819 0.037 -0.179 0.541 0.384 0.264 RESID 48 (T): -5.204 -0.082 0.886 -0.523 1.746 -0.337 RESID 49 (G): 1.967 ----- -0.197 0.044 ----- 0.935 RESID 50 (E): 0.247 -0.384 0.585 1.729 0.659 -0.278 RESID 51 (S): -1.474 -0.375 1.497 -0.946 1.402 0.337 RESID 52 (Q): -2.588 0.246 0.493 -1.901 1.007 0.263 RESID 53 (G): -0.181 ----- -1.369 1.878 ----- 0.544 RESID 54 (F): -1.842 0.141 -0.970 0.152 0.463 -0.244 RESID 55 (A): 2.028 0.253 -1.305 -1.485 ----- 0.641 RESID 56 (Y): -0.936 -0.122 1.022 -1.050 -0.658 0.052 RESID 57 (L): -0.197 -0.139 -2.295 0.603 0.732 -0.001 RESID 58 (K): -2.922 -0.201 0.949 0.367 2.719 -0.871 RESID 59 (Y): 4.988 0.230 1.918 2.552 1.342 1.435 RESID 60 (E): -2.070 -0.519 -0.370 2.970 0.583 0.012 RESID 61 (D): -8.970 0.201 1.001 -3.129 0.924 -0.255 RESID 62 (Q): 2.103 -0.004 1.852 0.960 -0.999 0.160 RESID 63 (R): 1.545 -0.261 0.887 0.575 -1.312 1.117 RESID 64 (S): -0.682 -0.452 -1.896 0.185 -0.759 -1.466 RESID 65 (T): -2.839 -0.717 -1.333 0.949 -0.145 -0.591 RESID 66 (I): -1.629 -0.614 -0.380 1.751 5.828 -0.587 RESID 67 (L): -4.180 -0.049 0.983 -1.033 0.322 -0.825 RESID 68 (A): -0.231 -0.646 -0.484 0.176 0.722 -0.556 RESID 69 (V): -0.025 -0.301 0.386 0.539 -0.024 0.354 RESID 70 (D): -0.376 -0.149 0.952 0.328 -1.077 0.280 RESID 71 (N): -3.567 -0.053 -0.791 0.287 1.463 -0.620 RESID 72 (L): -0.694 0.449 1.048 -0.899 1.238 0.254 RESID 73 (N): 1.215 -0.255 0.731 1.747 0.928 -0.159 RESID 74 (G): 1.866 ----- -1.104 0.687 ----- 0.108 RESID 75 (F): 0.566 -0.120 0.548 0.197 0.749 0.349 RESID 76 (K): -0.392 -0.280 -0.211 0.462 -0.379 -0.255 RESID 77 (I): -3.634 -0.001 1.190 -0.429 1.514 -0.864 RESID 78 (G): 1.582 ----- 0.610 1.891 ----- 0.848 RESID 79 (G): -0.449 ----- -0.949 0.256 ----- 0.539 RESID 80 (R): -2.836 0.022 -0.242 0.956 2.288 -0.145 RESID 81 (A): -3.494 -0.227 0.011 -0.478 0.510 -0.217 RESID 82 (L): -0.674 0.101 0.996 0.940 0.649 0.077 RESID 83 (K): -0.698 ----- -0.478 1.038 ----- -0.827 RESID 84 (I): 1.341 0.163 -0.796 0.702 0.635 -0.041 RESID 85 (D): 0.637 -0.019 0.153 0.251 0.711 0.344 RESID 86 (H): -2.460 ----- ----- -0.091 0.670 0.135 RESID 87 (T): -2.572 -0.042 -1.043 0.104 -0.863 -0.151 RESID 88 (F): -1.978 0.178 0.652 0.467 1.605 0.027 RESID 89 (Y): -3.720 -0.137 -1.198 0.492 -0.411 -0.031 RESID 90 (R): 0.164 0.022 ----- -1.020 0.833 -0.911 RESID 91 (P): ----- 0.188 -0.414 -0.242 1.158 ----- RESID 92 (K): -4.952 ----- ----- -0.431 ----- 0.396 RESID 93 (R): ----- ----- 1.440 0.228 ----- ----- RESID 94 (S): -2.822 -0.152 0.493 -0.404 -0.558 0.020 RESID 95 (L): 1.670 0.146 -1.440 1.109 2.029 -0.190 RESID 96 (Q): -1.890 -0.057 0.043 1.265 0.685 -0.545 RESID 97 (K): -2.691 -0.060 0.389 0.479 -0.444 0.103 RESID 98 (Y): 2.502 -0.023 -0.397 0.467 -1.124 -0.035 RESID 99 (Y): -0.189 0.829 2.566 -2.667 -0.562 0.123 RESID 100 (E): -1.222 0.185 0.139 -0.250 -0.017 0.029 RESID 101 (A): 0.729 0.214 1.461 -0.206 0.119 -0.160 RESID 102 (V): 1.407 0.294 -1.093 0.804 0.160 0.143 RESID 103 (K): 0.153 -0.157 -0.206 0.700 0.103 0.122 RESID 104 (E): -2.649 -0.067 -0.325 -0.375 0.109 -0.598 RESID 105 (E): -1.092 -0.219 -0.544 -0.832 0.488 -0.860 RESID 106 (L): -1.822 -0.023 -0.413 -1.106 -1.190 0.188 RESID 107 (D): -0.544 0.105 -2.082 -2.218 0.544 -0.591 RESID 108 (R): 3.088 -0.254 -0.287 0.481 0.502 -0.276 RESID 109 (D): 0.505 -0.030 -1.031 -1.347 -0.599 0.609 RESID 110 (I): 1.622 -0.014 -0.605 -1.485 -0.323 -0.153 RESID 111 (V): 6.497 0.560 -0.163 -1.292 1.796 -0.043 RESID 112 (S): 5.223 0.251 1.358 -1.767 1.004 -0.349 RESID 113 (K): 0.480 -0.260 1.249 1.094 -0.215 -0.064 RESID 114 (N): -4.379 ----- 0.269 -0.411 ----- -0.626 RESID 115 (N): 1.465 ----- 1.244 -0.275 ----- -0.189 RESID 116 (A): -0.581 -0.310 0.342 0.753 0.461 -0.241 RESID 117 (E): 0.130 ----- -0.486 0.417 ----- -0.735 DATA CS_STAT_INFO N RMS: 3.063 ppm Count: 111 Average Difference: 0.560 +/- 3.025 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 118 Average Difference: 0.029 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.142 ppm Count: 111 Average Difference: 0.063 +/- 1.145 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 116 Average Difference: -0.131 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 1.215 ppm Count: 99 Average Difference: -0.415 +/- 1.148 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 111 Average Difference: -0.041 +/- 0.541 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.286 4.286 4.371 -0.085 RESID 2 (A): C 177.853 177.853 177.704 0.149 RESID 2 (A): CA 52.661 52.661 52.210 0.451 RESID 2 (A): CB 19.308 19.308 19.386 -0.078 RESID 3 (M): N 119.404 119.404 120.318 -0.914 RESID 3 (M): HA 4.435 4.435 4.535 -0.100 RESID 3 (M): C 176.731 176.731 177.349 -0.618 RESID 3 (M): CA 55.503 55.503 55.248 0.255 RESID 3 (M): CB 32.795 32.795 32.499 0.296 RESID 3 (M): H 8.530 8.530 8.920 -0.390 RESID 4 (G): N 109.968 109.968 107.129 2.839 RESID 4 (G): C 174.057 174.057 175.527 -1.470 RESID 4 (G): CA 45.363 45.363 45.400 -0.037 RESID 4 (G): H 8.414 8.414 8.364 0.050 RESID 5 (N): N 118.659 118.659 118.461 0.198 RESID 5 (N): HA 4.606 4.606 4.576 0.030 RESID 5 (N): C 175.443 175.443 176.488 -1.045 RESID 5 (N): CA 53.530 53.530 54.053 -0.523 RESID 5 (N): CB 38.876 38.876 37.728 1.148 RESID 5 (N): H 8.326 8.326 8.675 -0.349 RESID 6 (E): N 120.909 120.909 119.474 1.435 RESID 6 (E): HA 4.097 4.097 4.059 0.038 RESID 6 (E): C 176.261 176.261 177.018 -0.757 RESID 6 (E): CA 57.171 57.171 57.742 -0.571 RESID 6 (E): CB 29.715 29.715 29.434 0.281 RESID 6 (E): H 8.633 8.633 8.296 0.337 RESID 7 (Y): N 120.283 120.283 119.845 0.438 RESID 7 (Y): HA 4.440 4.440 4.641 -0.201 RESID 7 (Y): C 175.789 175.789 175.965 -0.176 RESID 7 (Y): CA 58.061 58.061 57.520 0.541 RESID 7 (Y): CB 38.193 38.193 36.499 1.694 RESID 7 (Y): H 8.069 8.069 7.548 0.521 RESID 8 (K): N 121.780 121.780 122.322 -0.542 RESID 8 (K): HA 4.107 4.107 4.263 -0.156 RESID 8 (K): C 175.970 175.970 176.719 -0.749 RESID 8 (K): CA 56.550 56.550 56.258 0.292 RESID 8 (K): CB 33.141 33.141 32.380 0.761 RESID 8 (K): H 7.868 7.868 7.843 0.025 RESID 9 (D): N 119.825 119.825 115.784 4.041 RESID 9 (D): HA 4.577 4.577 4.540 0.037 RESID 9 (D): C 175.979 175.979 175.672 0.307 RESID 9 (D): CA 54.608 54.608 54.295 0.313 RESID 9 (D): CB 41.455 41.455 40.171 1.284 RESID 9 (D): H 8.164 8.164 8.732 -0.568 RESID 10 (N): N 119.410 119.410 117.098 2.312 RESID 10 (N): HA 4.935 4.935 4.244 0.691 RESID 10 (N): C 174.654 174.654 174.932 -0.278 RESID 10 (N): CA 52.792 52.792 53.069 -0.277 RESID 10 (N): CB 38.554 38.554 38.364 0.190 RESID 10 (N): H 8.284 8.284 7.585 0.699 RESID 11 (A): N 122.716 122.716 123.464 -0.748 RESID 11 (A): HA 4.521 4.521 4.308 0.213 RESID 11 (A): CA 53.148 53.148 52.350 0.798 RESID 11 (A): CB 19.223 19.223 18.234 0.989 RESID 11 (A): H 8.260 8.260 7.350 0.910 RESID 12 (Y): HA 4.943 4.943 5.264 -0.321 RESID 12 (Y): C 177.075 177.075 174.537 2.538 RESID 12 (Y): CA 57.314 57.314 56.957 0.357 RESID 12 (Y): CB 42.614 42.614 43.203 -0.589 RESID 13 (I): N 114.211 114.211 117.615 -3.404 RESID 13 (I): HA 4.981 4.981 5.064 -0.083 RESID 13 (I): C 174.500 174.500 174.033 0.467 RESID 13 (I): CA 60.380 60.380 59.223 1.157 RESID 13 (I): CB 39.792 39.792 41.426 -1.634 RESID 13 (I): H 9.358 9.358 8.851 0.507 RESID 14 (Y): N 124.891 124.891 127.777 -2.886 RESID 14 (Y): HA 4.579 4.579 4.809 -0.230 RESID 14 (Y): C 173.192 173.192 173.936 -0.744 RESID 14 (Y): CA 56.202 56.202 57.436 -1.234 RESID 14 (Y): CB 40.163 40.163 40.056 0.107 RESID 14 (Y): H 9.163 9.163 9.073 0.090 RESID 15 (I): N 127.801 127.801 126.470 1.331 RESID 15 (I): HA 4.210 4.210 5.054 -0.844 RESID 15 (I): C 173.823 173.823 175.721 -1.898 RESID 15 (I): CA 59.616 59.616 58.994 0.622 RESID 15 (I): CB 39.735 39.735 40.900 -1.165 RESID 15 (I): H 8.569 8.569 8.470 0.099 RESID 16 (G): N 112.441 112.441 112.179 0.262 RESID 16 (G): C 173.159 173.159 174.054 -0.895 RESID 16 (G): CA 43.244 43.244 43.040 0.204 RESID 16 (G): H 9.354 9.354 8.366 0.988 RESID 17 (N): N 114.797 114.797 120.026 -5.229 RESID 17 (N): HA 4.347 4.347 4.710 -0.363 RESID 17 (N): C 174.834 174.834 175.658 -0.824 RESID 17 (N): CA 53.214 53.214 53.710 -0.496 RESID 17 (N): CB 37.826 37.826 37.797 0.029 RESID 17 (N): H 8.552 8.552 8.616 -0.064 RESID 18 (L): N 114.526 114.526 126.171 -11.645 RESID 18 (L): HA 3.994 3.994 4.498 -0.504 RESID 18 (L): C 177.948 177.948 175.806 2.142 RESID 18 (L): CA 53.772 53.772 53.864 -0.092 RESID 18 (L): CB 42.385 42.385 43.461 -1.075 RESID 18 (L): H 7.743 7.743 8.560 -0.817 RESID 19 (N): N 122.718 122.718 116.911 5.807 RESID 19 (N): HA 4.302 4.302 4.644 -0.342 RESID 19 (N): C 178.040 178.040 176.969 1.071 RESID 19 (N): CA 54.421 54.421 52.939 1.482 RESID 19 (N): CB 38.580 38.580 39.200 -0.620 RESID 19 (N): H 8.758 8.758 8.577 0.181 RESID 20 (R): N 128.821 128.821 126.017 2.804 RESID 20 (R): HA 3.790 3.790 4.153 -0.363 RESID 20 (R): C 175.566 175.566 176.443 -0.877 RESID 20 (R): CA 58.775 58.775 58.133 0.642 RESID 20 (R): CB 29.642 29.642 29.794 -0.152 RESID 20 (R): H 8.997 8.997 8.834 0.163 RESID 21 (E): N 117.438 117.438 117.928 -0.490 RESID 21 (E): HA 4.214 4.214 4.256 -0.042 RESID 21 (E): C 177.076 177.076 176.349 0.727 RESID 21 (E): CA 56.677 56.677 56.362 0.315 RESID 21 (E): CB 30.451 30.451 29.603 0.848 RESID 21 (E): H 9.043 9.043 8.203 0.840 RESID 22 (L): N 116.311 116.311 122.000 -5.689 RESID 22 (L): HA 4.491 4.491 4.190 0.301 RESID 22 (L): C 178.389 178.389 176.856 1.533 RESID 22 (L): CA 55.496 55.496 55.724 -0.228 RESID 22 (L): CB 42.148 42.148 42.426 -0.278 RESID 22 (L): H 7.183 7.183 7.656 -0.473 RESID 23 (T): N 113.850 113.850 114.480 -0.630 RESID 23 (T): HA 4.289 4.289 4.615 -0.326 RESID 23 (T): C 175.229 175.229 175.288 -0.059 RESID 23 (T): CA 59.895 59.895 59.639 0.256 RESID 23 (T): CB 71.989 71.989 71.302 0.687 RESID 23 (T): H 8.743 8.743 8.706 0.037 RESID 24 (E): N 119.724 119.724 120.354 -0.630 RESID 24 (E): HA 3.591 3.591 4.146 -0.555 RESID 24 (E): C 178.597 178.597 178.732 -0.135 RESID 24 (E): CA 63.490 63.490 59.884 3.606 RESID 24 (E): CB 27.433 27.433 29.072 -1.639 RESID 24 (E): H 9.641 9.641 8.983 0.658 RESID 25 (G): N 104.430 104.430 108.126 -3.696 RESID 25 (G): C 175.425 175.425 175.971 -0.546 RESID 25 (G): CA 47.334 47.334 46.831 0.503 RESID 25 (G): H 8.423 8.423 7.848 0.575 RESID 26 (D): N 123.128 123.128 123.786 -0.658 RESID 26 (D): HA 4.530 4.530 4.399 0.131 RESID 26 (D): C 177.878 177.878 178.644 -0.766 RESID 26 (D): CA 57.429 57.429 57.956 -0.527 RESID 26 (D): CB 41.612 41.612 40.840 0.772 RESID 26 (D): H 7.859 7.859 7.577 0.282 RESID 27 (I): N 118.864 118.864 120.405 -1.541 RESID 27 (I): HA 3.534 3.534 3.789 -0.255 RESID 27 (I): C 178.225 178.225 178.283 -0.058 RESID 27 (I): CA 65.627 65.627 65.175 0.452 RESID 27 (I): CB 37.614 37.614 38.022 -0.408 RESID 27 (I): H 8.055 8.055 7.722 0.333 RESID 28 (L): N 119.416 119.416 120.355 -0.939 RESID 28 (L): HA 3.861 3.861 4.023 -0.162 RESID 28 (L): C 179.884 179.884 179.413 0.471 RESID 28 (L): CA 58.758 58.758 58.278 0.480 RESID 28 (L): CB 41.137 41.137 41.422 -0.285 RESID 28 (L): H 8.423 8.423 8.448 -0.025 RESID 29 (T): N 119.586 119.586 115.948 3.638 RESID 29 (T): HA 3.790 3.790 3.876 -0.086 RESID 29 (T): C 176.530 176.530 176.837 -0.307 RESID 29 (T): CA 67.322 67.322 66.816 0.506 RESID 29 (T): CB 68.372 68.372 68.736 -0.364 RESID 29 (T): H 8.552 8.552 8.034 0.518 RESID 30 (V): N 119.948 119.948 120.273 -0.325 RESID 30 (V): HA 3.601 3.601 3.596 0.005 RESID 30 (V): C 178.670 178.670 177.991 0.679 RESID 30 (V): CA 66.081 66.081 65.514 0.566 RESID 30 (V): CB 32.993 32.993 31.175 1.818 RESID 30 (V): H 7.959 7.959 7.506 0.453 RESID 31 (F): N 113.636 113.636 117.886 -4.250 RESID 31 (F): HA 4.006 4.006 4.341 -0.335 RESID 31 (F): C 180.133 180.133 178.111 2.022 RESID 31 (F): CA 62.266 62.266 60.592 1.674 RESID 31 (F): CB 37.711 37.711 38.782 -1.071 RESID 31 (F): H 8.726 8.726 7.962 0.764 RESID 32 (S): N 119.746 119.746 115.864 3.882 RESID 32 (S): HA 5.107 5.107 4.213 0.894 RESID 32 (S): C 173.450 173.450 176.294 -2.844 RESID 32 (S): CA 61.440 61.440 61.534 -0.094 RESID 32 (S): CB 62.690 62.690 62.455 0.235 RESID 32 (S): H 8.564 8.564 8.672 -0.108 RESID 33 (E): N 118.689 118.689 120.912 -2.223 RESID 33 (E): HA 3.854 3.854 4.017 -0.163 RESID 33 (E): C 176.471 176.471 177.454 -0.983 RESID 33 (E): CA 57.997 57.997 58.019 -0.022 RESID 33 (E): CB 29.503 29.503 28.959 0.544 RESID 33 (E): H 6.733 6.733 7.659 -0.926 RESID 34 (Y): N 111.313 111.313 118.069 -6.756 RESID 34 (Y): HA 4.469 4.469 4.449 0.020 RESID 34 (Y): C 174.351 174.351 176.671 -2.320 RESID 34 (Y): CA 57.940 57.940 57.803 0.137 RESID 34 (Y): CB 39.557 39.557 38.250 1.307 RESID 34 (Y): H 6.662 6.662 7.545 -0.883 RESID 35 (G): N 106.055 106.055 106.263 -0.208 RESID 35 (G): C 170.709 170.709 173.708 -2.999 RESID 35 (G): CA 45.230 45.230 45.193 0.037 RESID 35 (G): H 7.302 7.302 8.054 -0.752 RESID 36 (V): N 121.596 121.596 121.133 0.463 RESID 36 (V): HA 4.492 4.492 4.552 -0.060 RESID 36 (V): CA 59.912 59.912 58.807 1.105 RESID 36 (V): CB 33.632 33.632 33.797 -0.165 RESID 36 (V): H 8.595 8.595 7.806 0.789 RESID 37 (P): HA 4.499 4.499 4.657 -0.158 RESID 37 (P): C 176.150 176.150 175.652 0.498 RESID 37 (P): CA 62.320 62.320 62.532 -0.212 RESID 37 (P): CB 31.945 31.945 31.737 0.208 RESID 38 (V): N 114.135 114.135 123.721 -9.586 RESID 38 (V): HA 4.436 4.436 4.316 0.120 RESID 38 (V): C 175.124 175.124 175.263 -0.139 RESID 38 (V): CA 60.488 60.488 60.081 0.407 RESID 38 (V): CB 32.560 32.560 34.070 -1.510 RESID 38 (V): H 9.006 9.006 8.148 0.858 RESID 39 (D): N 118.095 118.095 120.232 -2.137 RESID 39 (D): HA 4.626 4.626 4.751 -0.125 RESID 39 (D): C 174.577 174.577 175.070 -0.493 RESID 39 (D): CA 54.706 54.706 54.730 -0.024 RESID 39 (D): CB 43.495 43.495 42.265 1.230 RESID 39 (D): H 7.454 7.454 8.022 -0.568 RESID 40 (V): N 121.566 121.566 120.128 1.438 RESID 40 (V): HA 4.897 4.897 4.623 0.274 RESID 40 (V): C 170.928 170.928 174.319 -3.391 RESID 40 (V): CA 60.729 60.729 60.243 0.485 RESID 40 (V): CB 34.373 34.373 34.855 -0.482 RESID 40 (V): H 7.576 7.576 8.369 -0.793 RESID 41 (I): N 125.247 125.247 128.172 -2.925 RESID 41 (I): HA 4.752 4.752 4.536 0.216 RESID 41 (I): C 175.440 175.440 174.331 1.109 RESID 41 (I): CA 61.609 61.609 60.379 1.230 RESID 41 (I): H 8.929 8.929 9.259 -0.330 RESID 42 (L): N 128.791 128.791 129.358 -0.567 RESID 42 (L): HA 4.387 4.387 4.504 -0.117 RESID 42 (L): C 174.979 174.979 175.569 -0.590 RESID 42 (L): CA 53.345 53.345 54.135 -0.790 RESID 42 (L): CB 43.298 43.298 43.802 -0.504 RESID 42 (L): H 8.309 8.309 8.775 -0.466 RESID 43 (S): N 122.753 122.753 122.540 0.213 RESID 43 (S): HA 3.821 3.821 4.217 -0.396 RESID 43 (S): C 173.870 173.870 173.191 0.679 RESID 43 (S): CA 59.707 59.707 58.943 0.764 RESID 43 (S): CB 62.714 62.714 62.623 0.091 RESID 43 (S): H 8.317 8.317 8.148 0.169 RESID 44 (R): N 128.068 128.068 124.365 3.703 RESID 44 (R): HA 4.763 4.763 4.942 -0.179 RESID 44 (R): C 175.094 175.094 175.326 -0.232 RESID 44 (R): CA 54.100 54.100 54.592 -0.492 RESID 44 (R): CB 34.218 34.218 34.456 -0.238 RESID 44 (R): H 8.152 8.152 8.271 -0.119 RESID 45 (D): N 123.595 123.595 120.329 3.266 RESID 45 (D): HA 4.172 4.172 4.735 -0.563 RESID 45 (D): C 177.467 177.467 176.927 0.540 RESID 45 (D): CA 54.898 54.898 53.408 1.490 RESID 45 (D): CB 43.568 43.568 43.318 0.251 RESID 45 (D): H 8.628 8.628 8.866 -0.238 RESID 46 (E): N 125.161 125.161 123.472 1.689 RESID 46 (E): HA 3.843 3.843 4.186 -0.343 RESID 46 (E): C 175.690 175.690 177.052 -1.362 RESID 46 (E): CA 58.861 58.861 58.964 -0.103 RESID 46 (E): CB 29.636 29.636 29.809 -0.173 RESID 46 (E): H 9.013 9.013 8.931 0.082 RESID 47 (N): N 115.135 115.135 116.735 -1.600 RESID 47 (N): HA 4.842 4.842 4.749 0.093 RESID 47 (N): C 176.655 176.655 177.188 -0.533 RESID 47 (N): CA 54.897 54.897 54.820 0.077 RESID 47 (N): CB 40.141 40.141 39.303 0.838 RESID 47 (N): H 8.926 8.926 8.661 0.265 RESID 48 (T): N 107.544 107.544 112.353 -4.809 RESID 48 (T): HA 4.400 4.400 4.393 0.007 RESID 48 (T): C 176.484 176.484 175.828 0.656 RESID 48 (T): CA 61.513 61.513 62.910 -1.397 RESID 48 (T): CB 71.189 71.189 69.564 1.625 RESID 48 (T): H 8.455 8.455 8.287 0.168 RESID 49 (G): N 111.753 111.753 109.316 2.437 RESID 49 (G): C 173.167 173.167 173.451 -0.284 RESID 49 (G): CA 45.628 45.628 45.331 0.297 RESID 49 (G): H 8.607 8.607 7.808 0.799 RESID 50 (E): N 119.978 119.978 119.654 0.324 RESID 50 (E): HA 4.071 4.071 4.353 -0.282 RESID 50 (E): C 176.629 176.629 176.277 0.352 RESID 50 (E): CA 56.500 56.500 55.082 1.418 RESID 50 (E): CB 30.927 30.927 30.810 0.117 RESID 50 (E): H 7.796 7.796 7.844 -0.048 RESID 51 (S): N 115.672 115.672 115.084 0.588 RESID 51 (S): HA 4.205 4.205 4.413 -0.208 RESID 51 (S): C 176.532 176.532 175.355 1.177 RESID 51 (S): CA 58.320 58.320 59.287 -0.967 RESID 51 (S): CB 64.596 64.596 63.656 0.940 RESID 51 (S): H 8.889 8.889 8.851 0.038 RESID 52 (Q): N 123.139 123.139 123.803 -0.664 RESID 52 (Q): HA 4.421 4.421 4.396 0.025 RESID 52 (Q): C 177.396 177.396 176.653 0.743 RESID 52 (Q): CA 55.051 55.051 56.627 -1.576 RESID 52 (Q): CB 29.874 29.874 29.346 0.528 RESID 52 (Q): H 9.078 9.078 8.892 0.186 RESID 53 (G): N 105.904 105.904 107.096 -1.192 RESID 53 (G): C 172.046 172.046 173.302 -1.256 RESID 53 (G): CA 46.550 46.550 45.236 1.314 RESID 53 (G): H 8.851 8.851 8.355 0.496 RESID 54 (F): N 111.888 111.888 118.096 -6.208 RESID 54 (F): HA 5.253 5.253 5.473 -0.220 RESID 54 (F): C 171.570 171.570 173.287 -1.717 RESID 54 (F): CA 55.592 55.592 53.515 2.077 RESID 54 (F): CB 40.806 40.806 40.782 0.024 RESID 54 (F): H 6.827 6.827 7.442 -0.615 RESID 55 (A): N 121.888 121.888 120.061 1.827 RESID 55 (A): HA 5.032 5.032 4.599 0.433 RESID 55 (A): C 172.957 172.957 174.473 -1.516 RESID 55 (A): CA 49.477 49.477 50.824 -1.347 RESID 55 (A): H 8.927 8.927 8.174 0.753 RESID 56 (Y): N 115.049 115.049 116.348 -1.299 RESID 56 (Y): HA 5.602 5.602 5.621 -0.019 RESID 56 (Y): C 175.162 175.162 174.225 0.937 RESID 56 (Y): CA 55.444 55.444 56.938 -1.494 RESID 56 (Y): CB 42.189 42.189 42.609 -0.420 RESID 56 (Y): H 9.020 9.020 8.943 0.077 RESID 57 (L): N 122.745 122.745 123.214 -0.469 RESID 57 (L): HA 4.713 4.713 4.805 -0.092 RESID 57 (L): C 172.371 172.371 174.428 -2.057 RESID 57 (L): CA 54.712 54.712 53.666 1.046 RESID 57 (L): CB 46.754 46.754 46.041 0.713 RESID 57 (L): H 8.706 8.706 8.887 -0.181 RESID 58 (K): N 125.469 125.469 125.271 0.198 RESID 58 (K): HA 4.467 4.467 4.379 0.088 RESID 58 (K): C 175.152 175.152 174.122 1.030 RESID 58 (K): CA 54.494 54.494 54.186 0.308 RESID 58 (K): CB 36.479 36.479 34.762 1.717 RESID 58 (K): H 7.948 7.948 8.881 -0.933 RESID 59 (Y): N 126.261 126.261 122.607 3.654 RESID 59 (Y): HA 5.003 5.003 4.747 0.256 RESID 59 (Y): C 176.020 176.020 173.284 2.736 RESID 59 (Y): CA 57.992 57.992 55.871 2.121 RESID 59 (Y): CB 41.715 41.715 40.641 1.074 RESID 59 (Y): H 8.957 8.957 7.474 1.483 RESID 60 (E): N 120.342 120.342 122.867 -2.525 RESID 60 (E): HA 3.839 3.839 4.517 -0.678 RESID 60 (E): C 175.346 175.346 175.628 -0.282 RESID 60 (E): CA 59.057 59.057 56.073 2.984 RESID 60 (E): CB 30.653 30.653 30.070 0.583 RESID 60 (E): H 8.845 8.845 8.746 0.099 RESID 61 (D): N 116.193 116.193 123.941 -7.748 RESID 61 (D): HA 4.915 4.915 4.625 0.290 RESID 61 (D): C 176.659 176.659 175.688 0.971 RESID 61 (D): CA 51.856 51.856 54.489 -2.634 RESID 61 (D): CB 43.726 43.726 41.967 1.759 RESID 61 (D): H 7.922 7.922 8.126 -0.204 RESID 62 (Q): N 125.812 125.812 124.281 1.531 RESID 62 (Q): HA 4.221 4.221 4.152 0.069 RESID 62 (Q): C 178.430 178.430 177.680 0.750 RESID 62 (Q): CA 58.449 58.449 59.321 -0.872 RESID 62 (Q): CB 28.076 28.076 29.074 -0.998 RESID 62 (Q): H 8.964 8.964 8.747 0.217 RESID 63 (R): N 120.943 120.943 119.652 1.291 RESID 63 (R): HA 3.979 3.979 4.042 -0.063 RESID 63 (R): C 179.350 179.350 178.687 0.663 RESID 63 (R): CA 59.398 59.398 59.472 -0.074 RESID 63 (R): CB 29.466 29.466 30.003 -0.537 RESID 63 (R): H 8.965 8.965 8.565 0.400 RESID 64 (S): N 115.358 115.358 114.224 1.134 RESID 64 (S): HA 3.898 3.898 4.105 -0.207 RESID 64 (S): C 174.444 174.444 176.294 -1.850 RESID 64 (S): CA 62.459 62.459 62.287 0.172 RESID 64 (S): CB 62.040 62.040 62.453 -0.413 RESID 64 (S): H 8.065 8.065 9.251 -1.186 RESID 65 (T): N 113.614 113.614 116.036 -2.422 RESID 65 (T): HA 3.751 3.751 4.564 -0.813 RESID 65 (T): C 175.357 175.357 176.425 -1.068 RESID 65 (T): CA 66.292 66.292 65.456 0.836 RESID 65 (T): CB 68.457 68.457 68.995 -0.538 RESID 65 (T): H 7.484 7.484 7.979 -0.495 RESID 66 (I): N 120.736 120.736 123.018 -2.282 RESID 66 (I): HA 3.653 3.653 4.149 -0.496 RESID 66 (I): C 177.518 177.518 178.056 -0.538 RESID 66 (I): CA 64.014 64.014 62.249 1.765 RESID 66 (I): CB 42.194 42.194 36.297 5.897 RESID 66 (I): H 6.976 6.976 7.401 -0.425 RESID 67 (L): N 117.584 117.584 121.760 -4.176 RESID 67 (L): HA 3.921 3.921 3.844 0.077 RESID 67 (L): C 179.650 179.650 178.401 1.249 RESID 67 (L): CA 57.452 57.452 58.477 -1.025 RESID 67 (L): CB 42.172 42.172 41.582 0.590 RESID 67 (L): H 7.006 7.006 8.507 -1.501 RESID 68 (A): N 121.025 121.025 120.868 0.157 RESID 68 (A): HA 3.285 3.285 3.881 -0.596 RESID 68 (A): C 179.216 179.216 179.647 -0.431 RESID 68 (A): CA 55.564 55.564 55.189 0.375 RESID 68 (A): CB 18.852 18.852 18.283 0.569 RESID 68 (A): H 8.121 8.121 8.128 -0.007 RESID 69 (V): N 117.799 117.799 118.084 -0.285 RESID 69 (V): HA 3.243 3.243 3.672 -0.429 RESID 69 (V): C 178.541 178.541 178.210 0.331 RESID 69 (V): CA 67.237 67.237 66.839 0.398 RESID 69 (V): CB 31.679 31.679 31.149 0.530 RESID 69 (V): H 8.012 8.012 7.678 0.334 RESID 70 (D): N 117.013 117.013 118.797 -1.784 RESID 70 (D): HA 4.339 4.339 4.371 -0.032 RESID 70 (D): C 178.330 178.330 177.494 0.836 RESID 70 (D): CA 57.131 57.131 57.116 0.015 RESID 70 (D): CB 40.465 40.465 41.445 -0.980 RESID 70 (D): H 8.216 8.216 8.130 0.086 RESID 71 (N): N 112.777 112.777 116.768 -3.991 RESID 71 (N): HA 4.587 4.587 4.597 -0.010 RESID 71 (N): C 176.314 176.314 177.195 -0.881 RESID 71 (N): CA 55.474 55.474 55.375 0.099 RESID 71 (N): CB 40.592 40.592 39.034 1.558 RESID 71 (N): H 7.582 7.582 8.154 -0.572 RESID 72 (L): N 116.551 116.551 117.656 -1.105 RESID 72 (L): HA 4.494 4.494 4.281 0.213 RESID 72 (L): C 177.500 177.500 176.773 0.727 RESID 72 (L): CA 54.590 54.590 55.512 -0.922 RESID 72 (L): CB 42.862 42.862 40.910 1.952 RESID 72 (L): H 8.201 8.201 8.271 -0.070 RESID 73 (N): N 118.974 118.974 118.452 0.522 RESID 73 (N): HA 4.392 4.392 4.896 -0.504 RESID 73 (N): C 177.151 177.151 176.785 0.366 RESID 73 (N): CA 56.276 56.276 54.957 1.319 RESID 73 (N): CB 38.853 38.853 37.749 1.104 RESID 73 (N): H 7.406 7.406 7.683 -0.277 RESID 74 (G): N 116.478 116.478 113.904 2.574 RESID 74 (G): C 172.756 172.756 173.922 -1.166 RESID 74 (G): CA 45.662 45.662 45.023 0.638 RESID 74 (G): H 9.106 9.106 8.741 0.365 RESID 75 (F): N 123.853 123.853 122.816 1.037 RESID 75 (F): HA 4.328 4.328 4.452 -0.124 RESID 75 (F): C 175.065 175.065 174.565 0.500 RESID 75 (F): CA 58.371 58.371 58.061 0.310 RESID 75 (F): CB 40.947 40.947 40.244 0.703 RESID 75 (F): H 8.074 8.074 8.019 0.055 RESID 76 (K): N 126.700 126.700 128.134 -1.434 RESID 76 (K): HA 4.536 4.536 4.852 -0.316 RESID 76 (K): C 175.395 175.395 176.001 -0.606 RESID 76 (K): CA 56.227 56.227 55.414 0.813 RESID 76 (K): CB 32.969 32.969 32.321 0.648 RESID 76 (K): H 7.766 7.766 7.983 -0.217 RESID 77 (I): N 120.686 120.686 126.667 -5.981 RESID 77 (I): HA 4.231 4.231 4.123 0.108 RESID 77 (I): C 177.605 177.605 176.119 1.486 RESID 77 (I): CA 59.981 59.981 60.624 -0.643 RESID 77 (I): CB 40.409 40.409 38.946 1.464 RESID 77 (I): H 8.005 8.005 9.005 -1.000 RESID 78 (G): N 118.352 118.352 116.642 1.710 RESID 78 (G): C 175.639 175.639 174.956 0.683 RESID 78 (G): CA 47.227 47.227 45.200 2.027 RESID 78 (G): H 9.800 9.800 9.076 0.724 RESID 79 (G): N 104.167 104.167 104.078 0.089 RESID 79 (G): C 173.371 173.371 174.383 -1.012 RESID 79 (G): CA 45.037 45.037 44.761 0.276 RESID 79 (G): H 8.795 8.795 8.244 0.551 RESID 80 (R): N 119.090 119.090 122.334 -3.244 RESID 80 (R): HA 4.590 4.590 4.560 0.030 RESID 80 (R): C 174.563 174.563 174.703 -0.140 RESID 80 (R): CA 54.615 54.615 54.612 0.003 RESID 80 (R): CB 33.487 33.487 31.400 2.087 RESID 80 (R): H 7.281 7.281 7.565 -0.284 RESID 81 (A): N 126.039 126.039 126.221 -0.182 RESID 81 (A): HA 4.216 4.216 5.197 -0.981 RESID 81 (A): C 177.149 177.149 177.278 -0.129 RESID 81 (A): CA 51.081 51.081 50.221 0.860 RESID 81 (A): CB 19.226 19.226 20.271 -1.045 RESID 81 (A): H 8.651 8.651 8.461 0.190 RESID 82 (L): N 125.451 125.451 125.375 0.076 RESID 82 (L): HA 4.390 4.390 4.329 0.061 RESID 82 (L): C 177.498 177.498 176.512 0.986 RESID 82 (L): CA 56.065 56.065 54.825 1.240 RESID 82 (L): CB 43.267 43.267 41.873 1.393 RESID 82 (L): H 8.805 8.805 8.625 0.180 RESID 83 (K): N 123.253 123.253 126.407 -3.154 RESID 83 (K): C 174.892 174.892 175.079 -0.187 RESID 83 (K): CA 54.892 54.892 55.597 -0.705 RESID 83 (K): H 7.768 7.768 8.466 -0.699 RESID 84 (I): N 125.577 125.577 124.593 0.984 RESID 84 (I): HA 5.581 5.581 5.266 0.315 RESID 84 (I): C 174.901 174.901 175.828 -0.927 RESID 84 (I): CA 58.803 58.803 57.879 0.924 RESID 84 (I): CB 40.306 40.306 39.398 0.908 RESID 84 (I): H 8.616 8.616 8.427 0.189 RESID 85 (D): N 125.373 125.373 124.952 0.421 RESID 85 (D): HA 4.909 4.909 4.951 -0.042 RESID 85 (D): C 174.826 174.826 174.666 0.160 RESID 85 (D): CA 52.372 52.372 52.532 -0.160 RESID 85 (D): CB 45.290 45.290 44.572 0.719 RESID 85 (D): H 8.907 8.907 8.824 0.083 RESID 86 (H): N 121.396 121.396 122.957 -1.561 RESID 86 (H): CA 57.540 57.540 57.530 0.010 RESID 86 (H): CB 30.985 30.985 30.149 0.836 RESID 86 (H): H 8.970 8.970 8.854 0.116 RESID 87 (T): N 116.761 116.761 119.188 -2.427 RESID 87 (T): HA 4.652 4.652 4.640 0.012 RESID 87 (T): C 171.272 171.272 173.117 -1.845 RESID 87 (T): CA 60.710 60.710 60.176 0.534 RESID 87 (T): CB 69.764 69.764 70.408 -0.644 RESID 87 (T): H 8.557 8.557 8.381 0.176 RESID 88 (F): N 120.343 120.343 126.674 -6.331 RESID 88 (F): HA 5.273 5.273 4.859 0.414 RESID 88 (F): C 174.288 174.288 173.691 0.597 RESID 88 (F): CA 55.959 55.959 56.741 -0.782 RESID 88 (F): CB 41.079 41.079 40.272 0.807 RESID 88 (F): H 8.114 8.114 8.718 -0.604 RESID 89 (Y): N 123.043 123.043 127.617 -4.574 RESID 89 (Y): HA 4.026 4.026 4.426 -0.400 RESID 89 (Y): C 173.155 173.155 172.297 0.858 RESID 89 (Y): CA 57.493 57.493 56.730 0.763 RESID 89 (Y): CB 39.829 39.829 41.281 -1.452 RESID 89 (Y): H 8.176 8.176 8.051 0.125 RESID 90 (R): N 129.004 129.004 119.410 9.594 RESID 90 (R): HA 4.398 4.398 4.581 -0.183 RESID 90 (R): CA 51.548 51.548 52.311 -0.763 RESID 90 (R): CB 30.882 30.882 31.065 -0.183 RESID 90 (R): H 7.078 7.078 7.115 -0.037 RESID 91 (P): HA 4.155 4.155 3.807 0.348 RESID 91 (P): C 176.340 176.340 175.457 0.883 RESID 91 (P): CA 62.454 62.454 62.312 0.141 RESID 91 (P): CB 33.072 33.072 31.445 1.627 RESID 92 (K): N 119.682 119.682 123.600 -3.918 RESID 92 (K): CA 54.711 54.711 54.731 -0.020 RESID 92 (K): H 8.644 8.644 8.317 0.327 RESID 93 (R): C 178.899 178.899 177.392 1.507 RESID 93 (R): CA 59.125 59.125 58.982 0.143 RESID 94 (S): N 112.166 112.166 115.711 -3.545 RESID 94 (S): HA 4.176 4.176 4.387 -0.211 RESID 94 (S): C 175.776 175.776 175.217 0.559 RESID 94 (S): CA 60.031 60.031 60.039 -0.009 RESID 94 (S): CB 62.152 62.152 63.001 -0.848 RESID 94 (S): H 8.299 8.299 8.197 0.102 RESID 95 (L): N 122.179 122.179 121.649 0.530 RESID 95 (L): HA 4.651 4.651 4.740 -0.089 RESID 95 (L): C 175.381 175.381 177.492 -2.111 RESID 95 (L): CA 53.934 53.934 53.343 0.591 RESID 95 (L): CB 41.861 41.861 41.588 0.273 RESID 95 (L): H 7.159 7.159 7.548 -0.389 RESID 96 (Q): N 118.834 118.834 120.679 -1.845 RESID 96 (Q): HA 4.030 4.030 4.276 -0.246 RESID 96 (Q): C 177.751 177.751 177.237 0.514 RESID 96 (Q): CA 60.705 60.705 59.224 1.481 RESID 96 (Q): CB 28.822 28.822 28.503 0.320 RESID 96 (Q): H 7.329 7.329 7.635 -0.306 RESID 97 (K): N 116.469 116.469 119.072 -2.603 RESID 97 (K): HA 4.060 4.060 4.159 -0.099 RESID 97 (K): C 179.164 179.164 178.828 0.336 RESID 97 (K): CA 59.430 59.430 58.811 0.619 RESID 97 (K): CB 31.511 31.511 31.933 -0.422 RESID 97 (K): H 8.614 8.614 8.260 0.354 RESID 98 (Y): N 124.165 124.165 121.268 2.897 RESID 98 (Y): HA 4.079 4.079 4.064 0.015 RESID 98 (Y): C 177.316 177.316 177.960 -0.644 RESID 98 (Y): CA 62.205 62.205 62.359 -0.154 RESID 98 (Y): CB 37.162 37.162 38.382 -1.220 RESID 98 (Y): H 7.585 7.585 7.837 -0.252 RESID 99 (Y): N 117.955 117.955 117.320 0.635 RESID 99 (Y): HA 5.078 5.078 4.224 0.854 RESID 99 (Y): C 180.957 180.957 178.504 2.453 RESID 99 (Y): CA 57.741 57.741 61.644 -3.903 RESID 99 (Y): CB 37.083 37.083 37.551 -0.468 RESID 99 (Y): H 8.660 8.660 7.577 1.083 RESID 100 (E): N 118.796 118.796 119.360 -0.564 RESID 100 (E): HA 4.024 4.024 3.906 0.118 RESID 100 (E): C 178.571 178.571 178.689 -0.118 RESID 100 (E): CA 59.400 59.400 59.518 -0.118 RESID 100 (E): CB 29.660 29.660 29.445 0.215 RESID 100 (E): H 8.263 8.263 8.150 0.113 RESID 101 (A): N 123.346 123.346 122.604 0.742 RESID 101 (A): HA 4.244 4.244 4.270 -0.026 RESID 101 (A): C 181.331 181.331 179.908 1.423 RESID 101 (A): CA 54.851 54.851 54.951 -0.100 RESID 101 (A): CB 18.559 18.559 18.524 0.035 RESID 101 (A): H 7.966 7.966 7.726 0.240 RESID 102 (V): N 120.241 120.241 117.802 2.439 RESID 102 (V): HA 3.713 3.713 3.566 0.147 RESID 102 (V): C 176.967 176.967 178.049 -1.082 RESID 102 (V): CA 67.433 67.433 66.184 1.249 RESID 102 (V): CB 31.721 31.721 31.626 0.095 RESID 102 (V): H 8.331 8.331 7.683 0.648 RESID 103 (K): N 120.001 120.001 120.497 -0.496 RESID 103 (K): HA 3.859 3.859 4.012 -0.153 RESID 103 (K): C 178.500 178.500 178.686 -0.186 RESID 103 (K): CA 59.652 59.652 59.410 0.242 RESID 103 (K): CB 32.040 32.040 32.191 -0.151 RESID 103 (K): H 8.201 8.201 8.154 0.047 RESID 104 (E): N 116.335 116.335 118.731 -2.396 RESID 104 (E): HA 3.928 3.928 3.984 -0.056 RESID 104 (E): C 178.645 178.645 178.742 -0.097 RESID 104 (E): CA 59.110 59.110 59.598 -0.488 RESID 104 (E): CB 29.607 29.607 29.373 0.234 RESID 104 (E): H 7.909 7.909 8.299 -0.390 RESID 105 (E): N 119.210 119.210 119.341 -0.131 RESID 105 (E): HA 3.844 3.844 4.146 -0.302 RESID 105 (E): C 178.613 178.613 178.894 -0.281 RESID 105 (E): CA 58.162 58.162 58.455 -0.292 RESID 105 (E): CB 29.754 29.754 29.575 0.179 RESID 105 (E): H 7.257 7.257 7.675 -0.418 RESID 106 (L): N 117.408 117.408 119.306 -1.898 RESID 106 (L): HA 3.976 3.976 4.139 -0.163 RESID 106 (L): C 178.646 178.646 179.363 -0.717 RESID 106 (L): CA 56.699 56.699 57.166 -0.466 RESID 106 (L): CB 40.455 40.455 42.059 -1.604 RESID 106 (L): H 8.169 8.169 7.327 0.842 RESID 107 (D): N 119.073 119.073 119.722 -0.649 RESID 107 (D): HA 4.521 4.521 4.344 0.177 RESID 107 (D): C 177.069 177.069 177.970 -0.901 RESID 107 (D): CA 55.099 55.099 57.384 -2.285 RESID 107 (D): CB 40.670 40.670 40.861 -0.191 RESID 107 (D): H 8.003 8.003 8.794 -0.791 RESID 108 (R): N 120.705 120.705 118.578 2.127 RESID 108 (R): HA 4.067 4.067 4.135 -0.068 RESID 108 (R): C 176.990 176.990 177.436 -0.446 RESID 108 (R): CA 57.517 57.517 58.351 -0.834 RESID 108 (R): CB 30.407 30.407 29.966 0.441 RESID 108 (R): H 7.603 7.603 7.519 0.084 RESID 109 (D): N 120.246 120.246 117.828 2.418 RESID 109 (D): HA 4.521 4.521 4.535 -0.014 RESID 109 (D): C 176.630 176.630 177.872 -1.242 RESID 109 (D): CA 55.028 55.028 56.494 -1.466 RESID 109 (D): CB 40.936 40.936 41.254 -0.318 RESID 109 (D): H 8.226 8.226 7.824 0.402 RESID 110 (I): N 120.386 120.386 118.487 1.899 RESID 110 (I): HA 3.987 3.987 3.874 0.113 RESID 110 (I): C 176.996 176.996 177.593 -0.597 RESID 110 (I): CA 62.241 62.241 63.520 -1.279 RESID 110 (I): CB 38.359 38.359 38.945 -0.586 RESID 110 (I): H 7.863 7.863 7.422 0.441 RESID 111 (V): N 122.548 122.548 116.549 5.999 RESID 111 (V): HA 3.946 3.946 3.502 0.444 RESID 111 (V): C 176.938 176.938 176.717 0.221 RESID 111 (V): CA 63.499 63.499 65.058 -1.559 RESID 111 (V): CB 32.223 32.223 31.044 1.179 RESID 111 (V): H 8.016 8.016 8.627 -0.611 RESID 112 (S): N 117.984 117.984 113.476 4.508 RESID 112 (S): HA 4.317 4.317 4.600 -0.283 RESID 112 (S): C 175.154 175.154 173.145 2.009 RESID 112 (S): CA 59.025 59.025 58.661 0.364 RESID 112 (S): CB 63.419 63.419 64.266 -0.847 RESID 112 (S): H 8.187 8.187 8.226 -0.039 RESID 113 (K): N 122.727 122.727 124.447 -1.720 RESID 113 (K): HA 4.209 4.209 4.492 -0.283 RESID 113 (K): C 176.713 176.713 174.973 1.740 RESID 113 (K): CA 56.844 56.844 55.341 1.503 RESID 113 (K): CB 32.794 32.794 32.309 0.485 RESID 113 (K): H 8.152 8.152 7.968 0.184 RESID 114 (N): N 118.886 118.886 123.482 -4.596 RESID 114 (N): C 175.227 175.227 176.116 -0.889 RESID 114 (N): CA 53.549 53.549 52.269 1.280 RESID 114 (N): H 8.261 8.261 8.125 0.136 RESID 115 (N): N 119.345 119.345 119.454 -0.109 RESID 115 (N): C 174.896 174.896 174.864 0.032 RESID 115 (N): CA 53.476 53.476 55.218 -1.742 RESID 115 (N): H 8.257 8.257 8.522 -0.265 RESID 116 (A): N 123.669 123.669 122.467 1.202 RESID 116 (A): HA 4.254 4.254 4.438 -0.184 RESID 116 (A): C 177.567 177.567 175.691 1.876 RESID 116 (A): CA 52.678 52.678 52.306 0.372 RESID 116 (A): CB 19.243 19.243 19.503 -0.260 RESID 116 (A): H 8.094 8.094 7.881 0.213 RESID 117 (E): N 120.083 120.083 123.359 -3.276 RESID 117 (E): C 175.564 175.564 174.817 0.747 RESID 117 (E): CA 56.602 56.602 55.872 0.730 RESID 117 (E): H 8.221 8.221 8.657 -0.436 N HA C CA CB H RESID 3 (M): -0.914 -0.100 -0.618 0.255 0.296 -0.390 RESID 4 (G): 2.839 ----- -1.470 -0.037 ----- 0.050 RESID 5 (N): 0.198 0.030 -1.045 -0.523 1.148 -0.349 RESID 6 (E): 1.435 0.038 -0.757 -0.571 0.281 0.337 RESID 7 (Y): 0.438 -0.201 -0.176 0.541 1.694 0.521 RESID 8 (K): -0.542 -0.156 -0.749 0.292 0.761 0.025 RESID 9 (D): 4.041 0.037 0.307 0.313 1.284 -0.568 RESID 10 (N): 2.312 0.691 -0.278 -0.277 0.190 0.699 RESID 11 (A): -0.748 0.213 ----- 0.798 0.989 0.910 RESID 12 (Y): ----- -0.321 2.538 0.357 -0.589 ----- RESID 13 (I): -3.404 -0.083 0.467 1.157 -1.634 0.507 RESID 14 (Y): -2.886 -0.230 -0.744 -1.234 0.107 0.090 RESID 15 (I): 1.331 -0.844 -1.898 0.622 -1.165 0.099 RESID 16 (G): 0.262 ----- -0.895 0.204 ----- 0.988 RESID 17 (N): -5.229 -0.363 -0.824 -0.496 0.029 -0.064 RESID 18 (L): -11.645 -0.504 2.142 -0.092 -1.075 -0.817 RESID 19 (N): 5.807 -0.342 1.071 1.482 -0.620 0.181 RESID 20 (R): 2.804 -0.363 -0.877 0.642 -0.152 0.163 RESID 21 (E): -0.490 -0.042 0.727 0.315 0.848 0.840 RESID 22 (L): -5.689 0.301 1.533 -0.228 -0.278 -0.473 RESID 23 (T): -0.630 -0.326 -0.059 0.256 0.687 0.037 RESID 24 (E): -0.630 -0.555 -0.135 3.606 -1.639 0.658 RESID 25 (G): -3.696 ----- -0.546 0.503 ----- 0.575 RESID 26 (D): -0.658 0.131 -0.766 -0.527 0.772 0.282 RESID 27 (I): -1.541 -0.255 -0.058 0.452 -0.408 0.333 RESID 28 (L): -0.939 -0.162 0.471 0.480 -0.285 -0.025 RESID 29 (T): 3.638 -0.086 -0.307 0.506 -0.364 0.518 RESID 30 (V): -0.325 0.005 0.679 0.566 1.818 0.453 RESID 31 (F): -4.250 -0.335 2.022 1.674 -1.071 0.764 RESID 32 (S): 3.882 0.894 -2.844 -0.094 0.235 -0.108 RESID 33 (E): -2.223 -0.163 -0.983 -0.022 0.544 -0.926 RESID 34 (Y): -6.756 0.020 -2.320 0.137 1.307 -0.883 RESID 35 (G): -0.208 ----- -2.999 0.037 ----- -0.752 RESID 36 (V): 0.463 -0.060 ----- 1.105 -0.165 0.789 RESID 37 (P): ----- -0.158 0.498 -0.212 0.208 ----- RESID 38 (V): -9.586 0.120 -0.139 0.407 -1.510 0.858 RESID 39 (D): -2.137 -0.125 -0.493 -0.024 1.230 -0.568 RESID 40 (V): 1.438 0.274 -3.391 0.485 -0.482 -0.793 RESID 41 (I): -2.925 0.216 1.109 1.230 ----- -0.330 RESID 42 (L): -0.567 -0.117 -0.590 -0.790 -0.504 -0.466 RESID 43 (S): 0.213 -0.396 0.679 0.764 0.091 0.169 RESID 44 (R): 3.703 -0.179 -0.232 -0.492 -0.238 -0.119 RESID 45 (D): 3.266 -0.563 0.540 1.490 0.251 -0.238 RESID 46 (E): 1.689 -0.343 -1.362 -0.103 -0.173 0.082 RESID 47 (N): -1.600 0.093 -0.533 0.077 0.838 0.265 RESID 48 (T): -4.809 0.007 0.656 -1.397 1.625 0.168 RESID 49 (G): 2.437 ----- -0.284 0.297 ----- 0.799 RESID 50 (E): 0.324 -0.282 0.352 1.418 0.117 -0.048 RESID 51 (S): 0.588 -0.208 1.177 -0.967 0.940 0.038 RESID 52 (Q): -0.664 0.025 0.743 -1.576 0.528 0.186 RESID 53 (G): -1.192 ----- -1.256 1.314 ----- 0.496 RESID 54 (F): -6.208 -0.220 -1.717 2.077 0.024 -0.615 RESID 55 (A): 1.827 0.433 -1.516 -1.347 ----- 0.753 RESID 56 (Y): -1.299 -0.019 0.937 -1.494 -0.420 0.077 RESID 57 (L): -0.469 -0.092 -2.057 1.046 0.713 -0.181 RESID 58 (K): 0.198 0.088 1.030 0.308 1.717 -0.933 RESID 59 (Y): 3.654 0.256 2.736 2.121 1.074 1.483 RESID 60 (E): -2.525 -0.678 -0.282 2.984 0.583 0.099 RESID 61 (D): -7.748 0.290 0.971 -2.634 1.759 -0.204 RESID 62 (Q): 1.531 0.069 0.750 -0.872 -0.998 0.217 RESID 63 (R): 1.291 -0.063 0.663 -0.074 -0.537 0.400 RESID 64 (S): 1.134 -0.207 -1.850 0.172 -0.413 -1.186 RESID 65 (T): -2.422 -0.813 -1.068 0.836 -0.538 -0.495 RESID 66 (I): -2.282 -0.496 -0.538 1.765 5.897 -0.425 RESID 67 (L): -4.176 0.077 1.249 -1.025 0.590 -1.501 RESID 68 (A): 0.157 -0.596 -0.431 0.375 0.569 -0.007 RESID 69 (V): -0.285 -0.429 0.331 0.398 0.530 0.334 RESID 70 (D): -1.784 -0.032 0.836 0.015 -0.980 0.086 RESID 71 (N): -3.991 -0.010 -0.881 0.099 1.558 -0.572 RESID 72 (L): -1.105 0.213 0.727 -0.922 1.952 -0.070 RESID 73 (N): 0.522 -0.504 0.366 1.319 1.104 -0.277 RESID 74 (G): 2.574 ----- -1.166 0.638 ----- 0.365 RESID 75 (F): 1.037 -0.124 0.500 0.310 0.703 0.055 RESID 76 (K): -1.434 -0.316 -0.606 0.813 0.648 -0.217 RESID 77 (I): -5.981 0.108 1.486 -0.643 1.464 -1.000 RESID 78 (G): 1.710 ----- 0.683 2.027 ----- 0.724 RESID 79 (G): 0.089 ----- -1.012 0.276 ----- 0.551 RESID 80 (R): -3.244 0.030 -0.140 0.003 2.087 -0.284 RESID 81 (A): -0.182 -0.981 -0.129 0.860 -1.045 0.190 RESID 82 (L): 0.076 0.061 0.986 1.240 1.393 0.180 RESID 83 (K): -3.154 ----- -0.187 -0.705 ----- -0.699 RESID 84 (I): 0.984 0.315 -0.927 0.924 0.908 0.189 RESID 85 (D): 0.421 -0.042 0.160 -0.160 0.719 0.083 RESID 86 (H): -1.561 ----- ----- 0.010 0.836 0.116 RESID 87 (T): -2.427 0.012 -1.845 0.534 -0.644 0.176 RESID 88 (F): -6.331 0.414 0.597 -0.782 0.807 -0.604 RESID 89 (Y): -4.574 -0.400 0.858 0.763 -1.452 0.125 RESID 90 (R): 9.594 -0.183 ----- -0.763 -0.183 -0.037 RESID 91 (P): ----- 0.348 0.883 0.141 1.627 ----- RESID 92 (K): -3.918 ----- ----- -0.020 ----- 0.327 RESID 93 (R): ----- ----- 1.507 0.143 ----- ----- RESID 94 (S): -3.545 -0.211 0.559 -0.009 -0.848 0.102 RESID 95 (L): 0.530 -0.089 -2.111 0.591 0.273 -0.389 RESID 96 (Q): -1.845 -0.246 0.514 1.481 0.320 -0.306 RESID 97 (K): -2.603 -0.099 0.336 0.619 -0.422 0.354 RESID 98 (Y): 2.897 0.015 -0.644 -0.154 -1.220 -0.252 RESID 99 (Y): 0.635 0.854 2.453 -3.903 -0.468 1.083 RESID 100 (E): -0.564 0.118 -0.118 -0.118 0.215 0.113 RESID 101 (A): 0.742 -0.026 1.423 -0.100 0.035 0.240 RESID 102 (V): 2.439 0.147 -1.082 1.249 0.095 0.648 RESID 103 (K): -0.496 -0.153 -0.186 0.242 -0.151 0.047 RESID 104 (E): -2.396 -0.056 -0.097 -0.488 0.234 -0.390 RESID 105 (E): -0.131 -0.302 -0.281 -0.292 0.179 -0.418 RESID 106 (L): -1.898 -0.163 -0.717 -0.466 -1.604 0.842 RESID 107 (D): -0.649 0.177 -0.901 -2.285 -0.191 -0.791 RESID 108 (R): 2.127 -0.068 -0.446 -0.834 0.441 0.084 RESID 109 (D): 2.418 -0.014 -1.242 -1.466 -0.318 0.402 RESID 110 (I): 1.899 0.113 -0.597 -1.279 -0.586 0.441 RESID 111 (V): 5.999 0.444 0.221 -1.559 1.179 -0.611 RESID 112 (S): 4.508 -0.283 2.009 0.364 -0.847 -0.039 RESID 113 (K): -1.720 -0.283 1.740 1.503 0.485 0.184 RESID 114 (N): -4.596 ----- -0.889 1.280 ----- 0.136 RESID 115 (N): -0.109 ----- 0.032 -1.742 ----- -0.265 RESID 116 (A): 1.202 -0.184 1.876 0.372 -0.260 0.213 RESID 117 (E): -3.276 ----- 0.747 0.730 ----- -0.436 DATA CS_STAT_INFO N RMS: 3.228 ppm Count: 111 Average Difference: 0.653 +/- 3.176 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 118 Average Difference: 0.046 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.169 ppm Count: 111 Average Difference: 0.065 +/- 1.173 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 116 Average Difference: -0.164 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 1.078 ppm Count: 99 Average Difference: -0.252 +/- 1.054 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 111 Average Difference: -0.029 +/- 0.523 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.286 4.286 4.613 -0.327 RESID 2 (A): C 177.853 177.853 177.488 0.365 RESID 2 (A): CA 52.661 52.661 51.581 1.080 RESID 2 (A): CB 19.308 19.308 19.415 -0.107 RESID 3 (M): N 119.404 119.404 122.993 -3.589 RESID 3 (M): HA 4.435 4.435 4.379 0.056 RESID 3 (M): C 176.731 176.731 175.854 0.877 RESID 3 (M): CA 55.503 55.503 55.251 0.252 RESID 3 (M): CB 32.795 32.795 33.038 -0.242 RESID 3 (M): H 8.530 8.530 8.929 -0.399 RESID 4 (G): N 109.968 109.968 106.279 3.689 RESID 4 (G): C 174.057 174.057 174.100 -0.043 RESID 4 (G): CA 45.363 45.363 44.679 0.684 RESID 4 (G): H 8.414 8.414 8.317 0.097 RESID 5 (N): N 118.659 118.659 119.176 -0.517 RESID 5 (N): HA 4.606 4.606 4.472 0.134 RESID 5 (N): C 175.443 175.443 177.291 -1.848 RESID 5 (N): CA 53.530 53.530 55.052 -1.522 RESID 5 (N): CB 38.876 38.876 38.181 0.695 RESID 5 (N): H 8.326 8.326 8.892 -0.566 RESID 6 (E): N 120.909 120.909 118.973 1.936 RESID 6 (E): HA 4.097 4.097 4.035 0.062 RESID 6 (E): C 176.261 176.261 178.563 -2.302 RESID 6 (E): CA 57.171 57.171 58.964 -1.793 RESID 6 (E): CB 29.715 29.715 28.987 0.728 RESID 6 (E): H 8.633 8.633 8.806 -0.173 RESID 7 (Y): N 120.283 120.283 115.684 4.599 RESID 7 (Y): HA 4.440 4.440 4.436 0.004 RESID 7 (Y): C 175.789 175.789 174.652 1.137 RESID 7 (Y): CA 58.061 58.061 58.038 0.023 RESID 7 (Y): CB 38.193 38.193 38.101 0.092 RESID 7 (Y): H 8.069 8.069 8.079 -0.010 RESID 8 (K): N 121.780 121.780 116.212 5.568 RESID 8 (K): HA 4.107 4.107 3.995 0.112 RESID 8 (K): C 175.970 175.970 176.730 -0.760 RESID 8 (K): CA 56.550 56.550 57.159 -0.609 RESID 8 (K): CB 33.141 33.141 29.900 3.241 RESID 8 (K): H 7.868 7.868 7.360 0.508 RESID 9 (D): N 119.825 119.825 118.364 1.461 RESID 9 (D): HA 4.577 4.577 4.383 0.194 RESID 9 (D): C 175.979 175.979 176.731 -0.752 RESID 9 (D): CA 54.608 54.608 57.110 -2.502 RESID 9 (D): CB 41.455 41.455 40.922 0.533 RESID 9 (D): H 8.164 8.164 8.661 -0.497 RESID 10 (N): N 119.410 119.410 116.177 3.233 RESID 10 (N): HA 4.935 4.935 4.868 0.067 RESID 10 (N): C 174.654 174.654 174.872 -0.218 RESID 10 (N): CA 52.792 52.792 52.596 0.196 RESID 10 (N): CB 38.554 38.554 37.615 0.939 RESID 10 (N): H 8.284 8.284 8.238 0.046 RESID 11 (A): N 122.716 122.716 123.617 -0.901 RESID 11 (A): HA 4.521 4.521 4.338 0.183 RESID 11 (A): CA 53.148 53.148 52.203 0.945 RESID 11 (A): CB 19.223 19.223 18.245 0.978 RESID 11 (A): H 8.260 8.260 7.178 1.083 RESID 12 (Y): HA 4.943 4.943 5.609 -0.666 RESID 12 (Y): C 177.075 177.075 175.164 1.911 RESID 12 (Y): CA 57.314 57.314 55.955 1.359 RESID 12 (Y): CB 42.614 42.614 42.977 -0.363 RESID 13 (I): N 114.211 114.211 117.262 -3.051 RESID 13 (I): HA 4.981 4.981 5.048 -0.067 RESID 13 (I): C 174.500 174.500 174.491 0.009 RESID 13 (I): CA 60.380 60.380 59.179 1.201 RESID 13 (I): CB 39.792 39.792 40.932 -1.141 RESID 13 (I): H 9.358 9.358 8.716 0.642 RESID 14 (Y): N 124.891 124.891 128.556 -3.665 RESID 14 (Y): HA 4.579 4.579 4.939 -0.360 RESID 14 (Y): C 173.192 173.192 173.849 -0.657 RESID 14 (Y): CA 56.202 56.202 57.965 -1.763 RESID 14 (Y): CB 40.163 40.163 39.493 0.670 RESID 14 (Y): H 9.163 9.163 9.065 0.098 RESID 15 (I): N 127.801 127.801 126.370 1.431 RESID 15 (I): HA 4.210 4.210 4.527 -0.317 RESID 15 (I): C 173.823 173.823 175.423 -1.600 RESID 15 (I): CA 59.616 59.616 59.369 0.247 RESID 15 (I): CB 39.735 39.735 41.463 -1.728 RESID 15 (I): H 8.569 8.569 8.333 0.236 RESID 16 (G): N 112.441 112.441 111.827 0.614 RESID 16 (G): C 173.159 173.159 174.110 -0.951 RESID 16 (G): CA 43.244 43.244 43.462 -0.218 RESID 16 (G): H 9.354 9.354 8.234 1.120 RESID 17 (N): N 114.797 114.797 117.620 -2.823 RESID 17 (N): HA 4.347 4.347 4.519 -0.172 RESID 17 (N): C 174.834 174.834 175.013 -0.179 RESID 17 (N): CA 53.214 53.214 54.029 -0.814 RESID 17 (N): CB 37.826 37.826 38.312 -0.486 RESID 17 (N): H 8.552 8.552 8.470 0.082 RESID 18 (L): N 114.526 114.526 125.032 -10.506 RESID 18 (L): HA 3.994 3.994 4.513 -0.519 RESID 18 (L): C 177.948 177.948 176.349 1.599 RESID 18 (L): CA 53.772 53.772 53.573 0.199 RESID 18 (L): CB 42.385 42.385 43.835 -1.450 RESID 18 (L): H 7.743 7.743 7.785 -0.042 RESID 19 (N): N 122.718 122.718 118.223 4.495 RESID 19 (N): HA 4.302 4.302 4.621 -0.319 RESID 19 (N): C 178.040 178.040 176.798 1.242 RESID 19 (N): CA 54.421 54.421 53.482 0.939 RESID 19 (N): CB 38.580 38.580 39.189 -0.609 RESID 19 (N): H 8.758 8.758 8.629 0.129 RESID 20 (R): N 128.821 128.821 120.979 7.842 RESID 20 (R): HA 3.790 3.790 4.104 -0.314 RESID 20 (R): C 175.566 175.566 175.918 -0.352 RESID 20 (R): CA 58.775 58.775 58.006 0.769 RESID 20 (R): CB 29.642 29.642 30.179 -0.537 RESID 20 (R): H 8.997 8.997 8.794 0.203 RESID 21 (E): N 117.438 117.438 118.072 -0.634 RESID 21 (E): HA 4.214 4.214 4.374 -0.160 RESID 21 (E): C 177.076 177.076 175.641 1.435 RESID 21 (E): CA 56.677 56.677 55.661 1.016 RESID 21 (E): CB 30.451 30.451 29.635 0.816 RESID 21 (E): H 9.043 9.043 8.189 0.854 RESID 22 (L): N 116.311 116.311 123.427 -7.116 RESID 22 (L): HA 4.491 4.491 4.353 0.138 RESID 22 (L): C 178.389 178.389 176.014 2.375 RESID 22 (L): CA 55.496 55.496 54.302 1.194 RESID 22 (L): CB 42.148 42.148 41.652 0.496 RESID 22 (L): H 7.183 7.183 7.488 -0.305 RESID 23 (T): N 113.850 113.850 116.264 -2.414 RESID 23 (T): HA 4.289 4.289 4.581 -0.292 RESID 23 (T): C 175.229 175.229 175.763 -0.534 RESID 23 (T): CA 59.895 59.895 59.517 0.378 RESID 23 (T): CB 71.989 71.989 70.946 1.043 RESID 23 (T): H 8.743 8.743 8.835 -0.092 RESID 24 (E): N 119.724 119.724 121.040 -1.316 RESID 24 (E): HA 3.591 3.591 4.100 -0.509 RESID 24 (E): C 178.597 178.597 178.686 -0.089 RESID 24 (E): CA 63.490 63.490 60.551 2.939 RESID 24 (E): CB 27.433 27.433 29.027 -1.594 RESID 24 (E): H 9.641 9.641 8.979 0.662 RESID 25 (G): N 104.430 104.430 107.677 -3.247 RESID 25 (G): C 175.425 175.425 175.764 -0.339 RESID 25 (G): CA 47.334 47.334 46.880 0.454 RESID 25 (G): H 8.423 8.423 7.809 0.614 RESID 26 (D): N 123.128 123.128 123.869 -0.741 RESID 26 (D): HA 4.530 4.530 4.449 0.081 RESID 26 (D): C 177.878 177.878 178.612 -0.734 RESID 26 (D): CA 57.429 57.429 57.587 -0.158 RESID 26 (D): CB 41.612 41.612 40.828 0.784 RESID 26 (D): H 7.859 7.859 7.585 0.274 RESID 27 (I): N 118.864 118.864 120.803 -1.939 RESID 27 (I): HA 3.534 3.534 3.752 -0.218 RESID 27 (I): C 178.225 178.225 178.240 -0.015 RESID 27 (I): CA 65.627 65.627 65.372 0.255 RESID 27 (I): CB 37.614 37.614 38.027 -0.413 RESID 27 (I): H 8.055 8.055 8.136 -0.081 RESID 28 (L): N 119.416 119.416 119.465 -0.049 RESID 28 (L): HA 3.861 3.861 4.154 -0.293 RESID 28 (L): C 179.884 179.884 179.676 0.208 RESID 28 (L): CA 58.758 58.758 58.112 0.645 RESID 28 (L): CB 41.137 41.137 41.300 -0.162 RESID 28 (L): H 8.423 8.423 8.352 0.071 RESID 29 (T): N 119.586 119.586 115.985 3.601 RESID 29 (T): HA 3.790 3.790 4.034 -0.244 RESID 29 (T): C 176.530 176.530 176.352 0.178 RESID 29 (T): CA 67.322 67.322 66.673 0.649 RESID 29 (T): CB 68.372 68.372 68.580 -0.208 RESID 29 (T): H 8.552 8.552 7.995 0.557 RESID 30 (V): N 119.948 119.948 120.069 -0.121 RESID 30 (V): HA 3.601 3.601 3.706 -0.105 RESID 30 (V): C 178.670 178.670 178.187 0.483 RESID 30 (V): CA 66.081 66.081 65.830 0.251 RESID 30 (V): CB 32.993 32.993 31.236 1.757 RESID 30 (V): H 7.959 7.959 7.775 0.184 RESID 31 (F): N 113.636 113.636 118.762 -5.126 RESID 31 (F): HA 4.006 4.006 4.528 -0.522 RESID 31 (F): C 180.133 180.133 177.804 2.329 RESID 31 (F): CA 62.266 62.266 60.123 2.143 RESID 31 (F): CB 37.711 37.711 38.024 -0.313 RESID 31 (F): H 8.726 8.726 8.023 0.704 RESID 32 (S): N 119.746 119.746 115.893 3.853 RESID 32 (S): HA 5.107 5.107 4.214 0.893 RESID 32 (S): C 173.450 173.450 175.437 -1.987 RESID 32 (S): CA 61.440 61.440 61.629 -0.189 RESID 32 (S): CB 62.690 62.690 62.376 0.314 RESID 32 (S): H 8.564 8.564 8.615 -0.051 RESID 33 (E): N 118.689 118.689 120.932 -2.243 RESID 33 (E): HA 3.854 3.854 4.054 -0.200 RESID 33 (E): C 176.471 176.471 177.974 -1.503 RESID 33 (E): CA 57.997 57.997 58.517 -0.520 RESID 33 (E): CB 29.503 29.503 29.590 -0.087 RESID 33 (E): H 6.733 6.733 7.606 -0.873 RESID 34 (Y): N 111.313 111.313 117.117 -5.804 RESID 34 (Y): HA 4.469 4.469 4.422 0.047 RESID 34 (Y): C 174.351 174.351 176.054 -1.703 RESID 34 (Y): CA 57.940 57.940 58.829 -0.889 RESID 34 (Y): CB 39.557 39.557 38.734 0.823 RESID 34 (Y): H 6.662 6.662 7.928 -1.266 RESID 35 (G): N 106.055 106.055 107.064 -1.009 RESID 35 (G): C 170.709 170.709 174.160 -3.451 RESID 35 (G): CA 45.230 45.230 45.271 -0.041 RESID 35 (G): H 7.302 7.302 7.770 -0.468 RESID 36 (V): N 121.596 121.596 115.644 5.952 RESID 36 (V): HA 4.492 4.492 4.558 -0.066 RESID 36 (V): CA 59.912 59.912 58.469 1.442 RESID 36 (V): CB 33.632 33.632 32.834 0.798 RESID 36 (V): H 8.595 8.595 7.463 1.133 RESID 37 (P): HA 4.499 4.499 4.635 -0.136 RESID 37 (P): C 176.150 176.150 176.149 0.001 RESID 37 (P): CA 62.320 62.320 62.490 -0.170 RESID 37 (P): CB 31.945 31.945 31.041 0.904 RESID 38 (V): N 114.135 114.135 121.451 -7.316 RESID 38 (V): HA 4.436 4.436 4.486 -0.050 RESID 38 (V): C 175.124 175.124 175.335 -0.211 RESID 38 (V): CA 60.488 60.488 59.241 1.247 RESID 38 (V): CB 32.560 32.560 33.547 -0.987 RESID 38 (V): H 9.006 9.006 7.714 1.292 RESID 39 (D): N 118.095 118.095 121.901 -3.806 RESID 39 (D): HA 4.626 4.626 4.578 0.048 RESID 39 (D): C 174.577 174.577 174.377 0.200 RESID 39 (D): CA 54.706 54.706 55.930 -1.224 RESID 39 (D): CB 43.495 43.495 41.643 1.852 RESID 39 (D): H 7.454 7.454 8.208 -0.754 RESID 40 (V): N 121.566 121.566 122.619 -1.053 RESID 40 (V): HA 4.897 4.897 4.563 0.334 RESID 40 (V): C 170.928 170.928 174.139 -3.211 RESID 40 (V): CA 60.729 60.729 60.303 0.426 RESID 40 (V): CB 34.373 34.373 34.404 -0.031 RESID 40 (V): H 7.576 7.576 8.353 -0.777 RESID 41 (I): N 125.247 125.247 129.819 -4.572 RESID 41 (I): HA 4.752 4.752 4.346 0.406 RESID 41 (I): C 175.440 175.440 174.088 1.352 RESID 41 (I): CA 61.609 61.609 60.038 1.571 RESID 41 (I): H 8.929 8.929 9.192 -0.263 RESID 42 (L): N 128.791 128.791 128.337 0.454 RESID 42 (L): HA 4.387 4.387 4.561 -0.174 RESID 42 (L): C 174.979 174.979 175.644 -0.665 RESID 42 (L): CA 53.345 53.345 53.657 -0.312 RESID 42 (L): CB 43.298 43.298 43.858 -0.560 RESID 42 (L): H 8.309 8.309 8.725 -0.416 RESID 43 (S): N 122.753 122.753 122.261 0.492 RESID 43 (S): HA 3.821 3.821 4.350 -0.529 RESID 43 (S): C 173.870 173.870 173.503 0.367 RESID 43 (S): CA 59.707 59.707 58.777 0.930 RESID 43 (S): CB 62.714 62.714 63.109 -0.395 RESID 43 (S): H 8.317 8.317 8.180 0.137 RESID 44 (R): N 128.068 128.068 126.302 1.766 RESID 44 (R): HA 4.763 4.763 5.423 -0.660 RESID 44 (R): C 175.094 175.094 175.513 -0.419 RESID 44 (R): CA 54.100 54.100 53.527 0.573 RESID 44 (R): CB 34.218 34.218 33.772 0.446 RESID 44 (R): H 8.152 8.152 8.394 -0.242 RESID 45 (D): N 123.595 123.595 120.718 2.877 RESID 45 (D): HA 4.172 4.172 4.770 -0.598 RESID 45 (D): C 177.467 177.467 176.355 1.112 RESID 45 (D): CA 54.898 54.898 53.167 1.731 RESID 45 (D): CB 43.568 43.568 43.007 0.561 RESID 45 (D): H 8.628 8.628 8.313 0.315 RESID 46 (E): N 125.161 125.161 119.550 5.611 RESID 46 (E): HA 3.843 3.843 4.188 -0.345 RESID 46 (E): C 175.690 175.690 176.938 -1.248 RESID 46 (E): CA 58.861 58.861 57.834 1.027 RESID 46 (E): CB 29.636 29.636 29.876 -0.240 RESID 46 (E): H 9.013 9.013 8.827 0.186 RESID 47 (N): N 115.135 115.135 117.485 -2.350 RESID 47 (N): HA 4.842 4.842 4.762 0.080 RESID 47 (N): C 176.655 176.655 176.656 -0.001 RESID 47 (N): CA 54.897 54.897 55.129 -0.232 RESID 47 (N): CB 40.141 40.141 39.182 0.959 RESID 47 (N): H 8.926 8.926 8.379 0.547 RESID 48 (T): N 107.544 107.544 111.543 -3.999 RESID 48 (T): HA 4.400 4.400 4.503 -0.103 RESID 48 (T): C 176.484 176.484 175.314 1.170 RESID 48 (T): CA 61.513 61.513 62.459 -0.946 RESID 48 (T): CB 71.189 71.189 70.297 0.892 RESID 48 (T): H 8.455 8.455 8.699 -0.244 RESID 49 (G): N 111.753 111.753 110.349 1.404 RESID 49 (G): C 173.167 173.167 174.080 -0.913 RESID 49 (G): CA 45.628 45.628 44.629 0.999 RESID 49 (G): H 8.607 8.607 8.523 0.084 RESID 50 (E): N 119.978 119.978 120.233 -0.255 RESID 50 (E): HA 4.071 4.071 4.670 -0.599 RESID 50 (E): C 176.629 176.629 176.250 0.379 RESID 50 (E): CA 56.500 56.500 54.603 1.897 RESID 50 (E): CB 30.927 30.927 31.924 -0.997 RESID 50 (E): H 7.796 7.796 9.132 -1.336 RESID 51 (S): N 115.672 115.672 116.910 -1.238 RESID 51 (S): HA 4.205 4.205 4.644 -0.439 RESID 51 (S): C 176.532 176.532 175.021 1.511 RESID 51 (S): CA 58.320 58.320 59.409 -1.089 RESID 51 (S): CB 64.596 64.596 63.129 1.467 RESID 51 (S): H 8.889 8.889 8.569 0.320 RESID 52 (Q): N 123.139 123.139 125.822 -2.683 RESID 52 (Q): HA 4.421 4.421 4.173 0.248 RESID 52 (Q): C 177.396 177.396 176.654 0.742 RESID 52 (Q): CA 55.051 55.051 56.282 -1.231 RESID 52 (Q): CB 29.874 29.874 28.604 1.270 RESID 52 (Q): H 9.078 9.078 8.642 0.436 RESID 53 (G): N 105.904 105.904 107.037 -1.133 RESID 53 (G): C 172.046 172.046 172.978 -0.932 RESID 53 (G): CA 46.550 46.550 44.884 1.666 RESID 53 (G): H 8.851 8.851 8.454 0.397 RESID 54 (F): N 111.888 111.888 112.303 -0.415 RESID 54 (F): HA 5.253 5.253 5.190 0.063 RESID 54 (F): C 171.570 171.570 172.672 -1.102 RESID 54 (F): CA 55.592 55.592 55.097 0.495 RESID 54 (F): CB 40.806 40.806 40.520 0.285 RESID 54 (F): H 6.827 6.827 6.924 -0.097 RESID 55 (A): N 121.888 121.888 120.248 1.640 RESID 55 (A): HA 5.032 5.032 4.686 0.346 RESID 55 (A): C 172.957 172.957 174.269 -1.312 RESID 55 (A): CA 49.477 49.477 50.583 -1.106 RESID 55 (A): H 8.927 8.927 8.205 0.722 RESID 56 (Y): N 115.049 115.049 115.502 -0.453 RESID 56 (Y): HA 5.602 5.602 5.770 -0.168 RESID 56 (Y): C 175.162 175.162 174.211 0.951 RESID 56 (Y): CA 55.444 55.444 56.537 -1.093 RESID 56 (Y): CB 42.189 42.189 42.812 -0.623 RESID 56 (Y): H 9.020 9.020 8.975 0.045 RESID 57 (L): N 122.745 122.745 122.664 0.081 RESID 57 (L): HA 4.713 4.713 5.047 -0.334 RESID 57 (L): C 172.371 172.371 174.771 -2.400 RESID 57 (L): CA 54.712 54.712 53.796 0.916 RESID 57 (L): CB 46.754 46.754 45.987 0.767 RESID 57 (L): H 8.706 8.706 8.614 0.092 RESID 58 (K): N 125.469 125.469 126.570 -1.101 RESID 58 (K): HA 4.467 4.467 4.722 -0.255 RESID 58 (K): C 175.152 175.152 174.245 0.907 RESID 58 (K): CA 54.494 54.494 54.004 0.490 RESID 58 (K): CB 36.479 36.479 34.626 1.853 RESID 58 (K): H 7.948 7.948 8.935 -0.987 RESID 59 (Y): N 126.261 126.261 123.304 2.957 RESID 59 (Y): HA 5.003 5.003 4.827 0.176 RESID 59 (Y): C 176.020 176.020 173.967 2.053 RESID 59 (Y): CA 57.992 57.992 55.340 2.652 RESID 59 (Y): CB 41.715 41.715 40.466 1.249 RESID 59 (Y): H 8.957 8.957 7.378 1.579 RESID 60 (E): N 120.342 120.342 121.819 -1.477 RESID 60 (E): HA 3.839 3.839 4.412 -0.573 RESID 60 (E): C 175.346 175.346 175.414 -0.068 RESID 60 (E): CA 59.057 59.057 56.321 2.736 RESID 60 (E): CB 30.653 30.653 30.167 0.486 RESID 60 (E): H 8.845 8.845 8.699 0.146 RESID 61 (D): N 116.193 116.193 125.494 -9.301 RESID 61 (D): HA 4.915 4.915 4.662 0.253 RESID 61 (D): C 176.659 176.659 175.285 1.374 RESID 61 (D): CA 51.856 51.856 54.614 -2.758 RESID 61 (D): CB 43.726 43.726 42.764 0.962 RESID 61 (D): H 7.922 7.922 8.469 -0.546 RESID 62 (Q): N 125.812 125.812 125.171 0.641 RESID 62 (Q): HA 4.221 4.221 4.138 0.083 RESID 62 (Q): C 178.430 178.430 177.551 0.879 RESID 62 (Q): CA 58.449 58.449 59.116 -0.667 RESID 62 (Q): CB 28.076 28.076 29.126 -1.050 RESID 62 (Q): H 8.964 8.964 8.764 0.200 RESID 63 (R): N 120.943 120.943 118.939 2.004 RESID 63 (R): HA 3.979 3.979 4.160 -0.181 RESID 63 (R): C 179.350 179.350 178.697 0.653 RESID 63 (R): CA 59.398 59.398 59.053 0.345 RESID 63 (R): CB 29.466 29.466 29.510 -0.044 RESID 63 (R): H 8.965 8.965 8.325 0.640 RESID 64 (S): N 115.358 115.358 115.852 -0.494 RESID 64 (S): HA 3.898 3.898 4.473 -0.575 RESID 64 (S): C 174.444 174.444 176.112 -1.668 RESID 64 (S): CA 62.459 62.459 61.785 0.674 RESID 64 (S): CB 62.040 62.040 62.570 -0.530 RESID 64 (S): H 8.065 8.065 9.288 -1.223 RESID 65 (T): N 113.614 113.614 116.953 -3.339 RESID 65 (T): HA 3.751 3.751 4.478 -0.727 RESID 65 (T): C 175.357 175.357 176.447 -1.090 RESID 65 (T): CA 66.292 66.292 65.262 1.030 RESID 65 (T): CB 68.457 68.457 68.775 -0.317 RESID 65 (T): H 7.484 7.484 7.850 -0.366 RESID 66 (I): N 120.736 120.736 122.838 -2.102 RESID 66 (I): HA 3.653 3.653 4.145 -0.492 RESID 66 (I): C 177.518 177.518 178.051 -0.533 RESID 66 (I): CA 64.014 64.014 65.241 -1.227 RESID 66 (I): CB 42.194 42.194 37.741 4.453 RESID 66 (I): H 6.976 6.976 7.489 -0.513 RESID 67 (L): N 117.584 117.584 121.122 -3.538 RESID 67 (L): HA 3.921 3.921 4.012 -0.091 RESID 67 (L): C 179.650 179.650 178.444 1.206 RESID 67 (L): CA 57.452 57.452 58.127 -0.675 RESID 67 (L): CB 42.172 42.172 42.098 0.074 RESID 67 (L): H 7.006 7.006 8.300 -1.294 RESID 68 (A): N 121.025 121.025 121.331 -0.306 RESID 68 (A): HA 3.285 3.285 4.136 -0.851 RESID 68 (A): C 179.216 179.216 179.979 -0.763 RESID 68 (A): CA 55.564 55.564 55.050 0.514 RESID 68 (A): CB 18.852 18.852 18.237 0.615 RESID 68 (A): H 8.121 8.121 8.212 -0.091 RESID 69 (V): N 117.799 117.799 118.409 -0.610 RESID 69 (V): HA 3.243 3.243 3.653 -0.410 RESID 69 (V): C 178.541 178.541 178.072 0.469 RESID 69 (V): CA 67.237 67.237 67.645 -0.408 RESID 69 (V): CB 31.679 31.679 31.874 -0.195 RESID 69 (V): H 8.012 8.012 7.719 0.293 RESID 70 (D): N 117.013 117.013 117.586 -0.573 RESID 70 (D): HA 4.339 4.339 4.440 -0.101 RESID 70 (D): C 178.330 178.330 177.575 0.755 RESID 70 (D): CA 57.131 57.131 57.074 0.057 RESID 70 (D): CB 40.465 40.465 41.349 -0.884 RESID 70 (D): H 8.216 8.216 8.227 -0.011 RESID 71 (N): N 112.777 112.777 116.399 -3.622 RESID 71 (N): HA 4.587 4.587 4.650 -0.063 RESID 71 (N): C 176.314 176.314 177.032 -0.718 RESID 71 (N): CA 55.474 55.474 55.284 0.190 RESID 71 (N): CB 40.592 40.592 39.392 1.200 RESID 71 (N): H 7.582 7.582 8.283 -0.701 RESID 72 (L): N 116.551 116.551 118.228 -1.677 RESID 72 (L): HA 4.494 4.494 4.394 0.100 RESID 72 (L): C 177.500 177.500 176.606 0.894 RESID 72 (L): CA 54.590 54.590 55.046 -0.456 RESID 72 (L): CB 42.862 42.862 42.587 0.275 RESID 72 (L): H 8.201 8.201 8.057 0.144 RESID 73 (N): N 118.974 118.974 118.761 0.213 RESID 73 (N): HA 4.392 4.392 4.872 -0.480 RESID 73 (N): C 177.151 177.151 176.608 0.543 RESID 73 (N): CA 56.276 56.276 54.771 1.505 RESID 73 (N): CB 38.853 38.853 37.975 0.878 RESID 73 (N): H 7.406 7.406 7.888 -0.482 RESID 74 (G): N 116.478 116.478 114.437 2.041 RESID 74 (G): C 172.756 172.756 174.031 -1.275 RESID 74 (G): CA 45.662 45.662 45.043 0.619 RESID 74 (G): H 9.106 9.106 8.965 0.141 RESID 75 (F): N 123.853 123.853 122.383 1.470 RESID 75 (F): HA 4.328 4.328 4.488 -0.160 RESID 75 (F): C 175.065 175.065 174.673 0.392 RESID 75 (F): CA 58.371 58.371 57.823 0.548 RESID 75 (F): CB 40.947 40.947 40.273 0.674 RESID 75 (F): H 8.074 8.074 7.989 0.085 RESID 76 (K): N 126.700 126.700 127.077 -0.377 RESID 76 (K): HA 4.536 4.536 4.785 -0.249 RESID 76 (K): C 175.395 175.395 175.539 -0.144 RESID 76 (K): CA 56.227 56.227 55.047 1.181 RESID 76 (K): CB 32.969 32.969 32.376 0.593 RESID 76 (K): H 7.766 7.766 7.776 -0.010 RESID 77 (I): N 120.686 120.686 125.374 -4.688 RESID 77 (I): HA 4.231 4.231 4.104 0.128 RESID 77 (I): C 177.605 177.605 176.252 1.353 RESID 77 (I): CA 59.981 59.981 59.896 0.085 RESID 77 (I): CB 40.409 40.409 38.647 1.762 RESID 77 (I): H 8.005 8.005 8.968 -0.963 RESID 78 (G): N 118.352 118.352 117.034 1.318 RESID 78 (G): C 175.639 175.639 175.009 0.630 RESID 78 (G): CA 47.227 47.227 45.881 1.346 RESID 78 (G): H 9.800 9.800 8.969 0.831 RESID 79 (G): N 104.167 104.167 104.305 -0.138 RESID 79 (G): C 173.371 173.371 174.487 -1.116 RESID 79 (G): CA 45.037 45.037 44.928 0.109 RESID 79 (G): H 8.795 8.795 8.299 0.496 RESID 80 (R): N 119.090 119.090 121.667 -2.577 RESID 80 (R): HA 4.590 4.590 4.747 -0.157 RESID 80 (R): C 174.563 174.563 174.573 -0.010 RESID 80 (R): CA 54.615 54.615 53.452 1.163 RESID 80 (R): CB 33.487 33.487 31.764 1.723 RESID 80 (R): H 7.281 7.281 7.738 -0.457 RESID 81 (A): N 126.039 126.039 125.796 0.243 RESID 81 (A): HA 4.216 4.216 5.093 -0.877 RESID 81 (A): C 177.149 177.149 177.319 -0.170 RESID 81 (A): CA 51.081 51.081 50.547 0.534 RESID 81 (A): CB 19.226 19.226 20.007 -0.781 RESID 81 (A): H 8.651 8.651 8.488 0.163 RESID 82 (L): N 125.451 125.451 125.598 -0.147 RESID 82 (L): HA 4.390 4.390 4.360 0.030 RESID 82 (L): C 177.498 177.498 176.542 0.956 RESID 82 (L): CA 56.065 56.065 54.466 1.599 RESID 82 (L): CB 43.267 43.267 41.883 1.384 RESID 82 (L): H 8.805 8.805 8.937 -0.132 RESID 83 (K): N 123.253 123.253 126.779 -3.526 RESID 83 (K): C 174.892 174.892 175.558 -0.666 RESID 83 (K): CA 54.892 54.892 55.517 -0.626 RESID 83 (K): H 7.768 7.768 8.404 -0.636 RESID 84 (I): N 125.577 125.577 125.297 0.280 RESID 84 (I): HA 5.581 5.581 5.525 0.056 RESID 84 (I): C 174.901 174.901 175.779 -0.878 RESID 84 (I): CA 58.803 58.803 57.991 0.812 RESID 84 (I): CB 40.306 40.306 39.017 1.289 RESID 84 (I): H 8.616 8.616 8.622 -0.006 RESID 85 (D): N 125.373 125.373 124.925 0.448 RESID 85 (D): HA 4.909 4.909 4.966 -0.057 RESID 85 (D): C 174.826 174.826 174.660 0.166 RESID 85 (D): CA 52.372 52.372 52.583 -0.210 RESID 85 (D): CB 45.290 45.290 44.436 0.854 RESID 85 (D): H 8.907 8.907 8.546 0.361 RESID 86 (H): N 121.396 121.396 122.809 -1.413 RESID 86 (H): CA 57.540 57.540 57.332 0.208 RESID 86 (H): CB 30.985 30.985 30.353 0.632 RESID 86 (H): H 8.970 8.970 8.867 0.103 RESID 87 (T): N 116.761 116.761 119.990 -3.229 RESID 87 (T): HA 4.652 4.652 4.602 0.050 RESID 87 (T): C 171.272 171.272 172.566 -1.294 RESID 87 (T): CA 60.710 60.710 61.145 -0.435 RESID 87 (T): CB 69.764 69.764 70.478 -0.714 RESID 87 (T): H 8.557 8.557 8.407 0.150 RESID 88 (F): N 120.343 120.343 121.695 -1.352 RESID 88 (F): HA 5.273 5.273 5.051 0.222 RESID 88 (F): C 174.288 174.288 173.253 1.035 RESID 88 (F): CA 55.959 55.959 55.970 -0.011 RESID 88 (F): CB 41.079 41.079 40.935 0.144 RESID 88 (F): H 8.114 8.114 8.148 -0.034 RESID 89 (Y): N 123.043 123.043 124.346 -1.303 RESID 89 (Y): HA 4.026 4.026 4.100 -0.074 RESID 89 (Y): C 173.155 173.155 173.159 -0.004 RESID 89 (Y): CA 57.493 57.493 56.537 0.956 RESID 89 (Y): CB 39.829 39.829 40.445 -0.616 RESID 89 (Y): H 8.176 8.176 7.667 0.509 RESID 90 (R): N 129.004 129.004 129.164 -0.160 RESID 90 (R): HA 4.398 4.398 4.478 -0.080 RESID 90 (R): CA 51.548 51.548 52.222 -0.674 RESID 90 (R): CB 30.882 30.882 31.596 -0.714 RESID 90 (R): H 7.078 7.078 8.209 -1.131 RESID 91 (P): HA 4.155 4.155 4.279 -0.124 RESID 91 (P): C 176.340 176.340 175.972 0.368 RESID 91 (P): CA 62.454 62.454 61.923 0.531 RESID 91 (P): CB 33.072 33.072 32.541 0.531 RESID 92 (K): N 119.682 119.682 119.228 0.454 RESID 92 (K): CA 54.711 54.711 54.099 0.612 RESID 92 (K): H 8.644 8.644 8.565 0.079 RESID 93 (R): C 178.899 178.899 177.769 1.130 RESID 93 (R): CA 59.125 59.125 58.784 0.341 RESID 94 (S): N 112.166 112.166 115.725 -3.559 RESID 94 (S): HA 4.176 4.176 4.372 -0.196 RESID 94 (S): C 175.776 175.776 175.014 0.762 RESID 94 (S): CA 60.031 60.031 60.898 -0.868 RESID 94 (S): CB 62.152 62.152 63.029 -0.876 RESID 94 (S): H 8.299 8.299 8.221 0.078 RESID 95 (L): N 122.179 122.179 120.237 1.942 RESID 95 (L): HA 4.651 4.651 4.785 -0.134 RESID 95 (L): C 175.381 175.381 177.501 -2.120 RESID 95 (L): CA 53.934 53.934 53.442 0.492 RESID 95 (L): CB 41.861 41.861 40.702 1.159 RESID 95 (L): H 7.159 7.159 7.986 -0.827 RESID 96 (Q): N 118.834 118.834 120.503 -1.669 RESID 96 (Q): HA 4.030 4.030 4.172 -0.142 RESID 96 (Q): C 177.751 177.751 177.543 0.208 RESID 96 (Q): CA 60.705 60.705 58.996 1.709 RESID 96 (Q): CB 28.822 28.822 28.096 0.726 RESID 96 (Q): H 7.329 7.329 7.651 -0.322 RESID 97 (K): N 116.469 116.469 120.732 -4.263 RESID 97 (K): HA 4.060 4.060 4.245 -0.185 RESID 97 (K): C 179.164 179.164 178.807 0.357 RESID 97 (K): CA 59.430 59.430 59.657 -0.228 RESID 97 (K): CB 31.511 31.511 31.723 -0.212 RESID 97 (K): H 8.614 8.614 8.302 0.312 RESID 98 (Y): N 124.165 124.165 120.565 3.600 RESID 98 (Y): HA 4.079 4.079 4.128 -0.049 RESID 98 (Y): C 177.316 177.316 177.945 -0.629 RESID 98 (Y): CA 62.205 62.205 62.230 -0.025 RESID 98 (Y): CB 37.162 37.162 38.576 -1.414 RESID 98 (Y): H 7.585 7.585 7.791 -0.206 RESID 99 (Y): N 117.955 117.955 117.538 0.417 RESID 99 (Y): HA 5.078 5.078 4.269 0.809 RESID 99 (Y): C 180.957 180.957 178.509 2.448 RESID 99 (Y): CA 57.741 57.741 62.393 -4.652 RESID 99 (Y): CB 37.083 37.083 38.179 -1.096 RESID 99 (Y): H 8.660 8.660 8.020 0.640 RESID 100 (E): N 118.796 118.796 119.814 -1.018 RESID 100 (E): HA 4.024 4.024 3.953 0.071 RESID 100 (E): C 178.571 178.571 178.866 -0.295 RESID 100 (E): CA 59.400 59.400 59.584 -0.184 RESID 100 (E): CB 29.660 29.660 29.498 0.162 RESID 100 (E): H 8.263 8.263 8.754 -0.491 RESID 101 (A): N 123.346 123.346 122.533 0.813 RESID 101 (A): HA 4.244 4.244 4.047 0.197 RESID 101 (A): C 181.331 181.331 179.872 1.459 RESID 101 (A): CA 54.851 54.851 55.104 -0.253 RESID 101 (A): CB 18.559 18.559 18.490 0.069 RESID 101 (A): H 7.966 7.966 8.203 -0.237 RESID 102 (V): N 120.241 120.241 119.032 1.209 RESID 102 (V): HA 3.713 3.713 3.532 0.181 RESID 102 (V): C 176.967 176.967 177.849 -0.882 RESID 102 (V): CA 67.433 67.433 66.999 0.434 RESID 102 (V): CB 31.721 31.721 31.445 0.276 RESID 102 (V): H 8.331 8.331 7.754 0.577 RESID 103 (K): N 120.001 120.001 120.332 -0.331 RESID 103 (K): HA 3.859 3.859 3.895 -0.036 RESID 103 (K): C 178.500 178.500 178.744 -0.244 RESID 103 (K): CA 59.652 59.652 60.180 -0.528 RESID 103 (K): CB 32.040 32.040 32.333 -0.293 RESID 103 (K): H 8.201 8.201 7.912 0.289 RESID 104 (E): N 116.335 116.335 118.021 -1.686 RESID 104 (E): HA 3.928 3.928 4.019 -0.091 RESID 104 (E): C 178.645 178.645 179.108 -0.463 RESID 104 (E): CA 59.110 59.110 59.455 -0.345 RESID 104 (E): CB 29.607 29.607 29.541 0.066 RESID 104 (E): H 7.909 7.909 8.685 -0.776 RESID 105 (E): N 119.210 119.210 119.816 -0.606 RESID 105 (E): HA 3.844 3.844 4.125 -0.281 RESID 105 (E): C 178.613 178.613 178.667 -0.054 RESID 105 (E): CA 58.162 58.162 58.528 -0.366 RESID 105 (E): CB 29.754 29.754 29.238 0.516 RESID 105 (E): H 7.257 7.257 7.639 -0.382 RESID 106 (L): N 117.408 117.408 120.948 -3.540 RESID 106 (L): HA 3.976 3.976 3.986 -0.010 RESID 106 (L): C 178.646 178.646 178.897 -0.251 RESID 106 (L): CA 56.699 56.699 58.541 -1.842 RESID 106 (L): CB 40.455 40.455 41.579 -1.124 RESID 106 (L): H 8.169 8.169 8.020 0.149 RESID 107 (D): N 119.073 119.073 118.913 0.160 RESID 107 (D): HA 4.521 4.521 4.307 0.214 RESID 107 (D): C 177.069 177.069 179.176 -2.107 RESID 107 (D): CA 55.099 55.099 58.100 -3.002 RESID 107 (D): CB 40.670 40.670 40.479 0.191 RESID 107 (D): H 8.003 8.003 8.543 -0.539 RESID 108 (R): N 120.705 120.705 117.925 2.780 RESID 108 (R): HA 4.067 4.067 4.147 -0.080 RESID 108 (R): C 176.990 176.990 178.378 -1.388 RESID 108 (R): CA 57.517 57.517 58.812 -1.295 RESID 108 (R): CB 30.407 30.407 30.306 0.101 RESID 108 (R): H 7.603 7.603 7.609 -0.006 RESID 109 (D): N 120.246 120.246 120.639 -0.393 RESID 109 (D): HA 4.521 4.521 4.552 -0.031 RESID 109 (D): C 176.630 176.630 178.007 -1.377 RESID 109 (D): CA 55.028 55.028 56.943 -1.915 RESID 109 (D): CB 40.936 40.936 40.932 0.004 RESID 109 (D): H 8.226 8.226 7.742 0.484 RESID 110 (I): N 120.386 120.386 120.579 -0.193 RESID 110 (I): HA 3.987 3.987 3.708 0.279 RESID 110 (I): C 176.996 176.996 177.796 -0.800 RESID 110 (I): CA 62.241 62.241 65.179 -2.938 RESID 110 (I): CB 38.359 38.359 37.995 0.364 RESID 110 (I): H 7.863 7.863 8.248 -0.385 RESID 111 (V): N 122.548 122.548 118.238 4.310 RESID 111 (V): HA 3.946 3.946 3.928 0.018 RESID 111 (V): C 176.938 176.938 175.761 1.177 RESID 111 (V): CA 63.499 63.499 64.055 -0.556 RESID 111 (V): CB 32.223 32.223 31.925 0.298 RESID 111 (V): H 8.016 8.016 7.625 0.391 RESID 112 (S): N 117.984 117.984 114.046 3.938 RESID 112 (S): HA 4.317 4.317 4.190 0.127 RESID 112 (S): C 175.154 175.154 173.999 1.155 RESID 112 (S): CA 59.025 59.025 59.227 -0.202 RESID 112 (S): CB 63.419 63.419 62.814 0.605 RESID 112 (S): H 8.187 8.187 7.605 0.582 RESID 113 (K): N 122.727 122.727 120.794 1.933 RESID 113 (K): HA 4.209 4.209 3.870 0.339 RESID 113 (K): C 176.713 176.713 175.298 1.415 RESID 113 (K): CA 56.844 56.844 56.885 -0.041 RESID 113 (K): CB 32.794 32.794 30.709 2.085 RESID 113 (K): H 8.152 8.152 8.794 -0.642 RESID 114 (N): N 118.886 118.886 113.730 5.156 RESID 114 (N): C 175.227 175.227 175.214 0.013 RESID 114 (N): CA 53.549 53.549 53.647 -0.098 RESID 114 (N): H 8.261 8.261 8.069 0.192 RESID 115 (N): N 119.345 119.345 119.080 0.265 RESID 115 (N): C 174.896 174.896 175.108 -0.212 RESID 115 (N): CA 53.476 53.476 55.190 -1.714 RESID 115 (N): H 8.257 8.257 8.625 -0.368 RESID 116 (A): N 123.669 123.669 121.353 2.316 RESID 116 (A): HA 4.254 4.254 4.313 -0.059 RESID 116 (A): C 177.567 177.567 175.531 2.036 RESID 116 (A): CA 52.678 52.678 52.226 0.452 RESID 116 (A): CB 19.243 19.243 19.646 -0.403 RESID 116 (A): H 8.094 8.094 7.961 0.133 RESID 117 (E): N 120.083 120.083 119.232 0.851 RESID 117 (E): C 175.564 175.564 174.155 1.409 RESID 117 (E): CA 56.602 56.602 55.883 0.719 RESID 117 (E): H 8.221 8.221 8.506 -0.285 N HA C CA CB H RESID 3 (M): -3.589 0.056 0.877 0.252 -0.242 -0.399 RESID 4 (G): 3.689 ----- -0.043 0.684 ----- 0.097 RESID 5 (N): -0.517 0.134 -1.848 -1.522 0.695 -0.566 RESID 6 (E): 1.936 0.062 -2.302 -1.793 0.728 -0.173 RESID 7 (Y): 4.599 0.004 1.137 0.023 0.092 -0.010 RESID 8 (K): 5.568 0.112 -0.760 -0.609 3.241 0.508 RESID 9 (D): 1.461 0.194 -0.752 -2.502 0.533 -0.497 RESID 10 (N): 3.233 0.067 -0.218 0.196 0.939 0.046 RESID 11 (A): -0.901 0.183 ----- 0.945 0.978 1.083 RESID 12 (Y): ----- -0.666 1.911 1.359 -0.363 ----- RESID 13 (I): -3.051 -0.067 0.009 1.201 -1.141 0.642 RESID 14 (Y): -3.665 -0.360 -0.657 -1.763 0.670 0.098 RESID 15 (I): 1.431 -0.317 -1.600 0.247 -1.728 0.236 RESID 16 (G): 0.614 ----- -0.951 -0.218 ----- 1.120 RESID 17 (N): -2.823 -0.172 -0.179 -0.814 -0.486 0.082 RESID 18 (L): -10.506 -0.519 1.599 0.199 -1.450 -0.042 RESID 19 (N): 4.495 -0.319 1.242 0.939 -0.609 0.129 RESID 20 (R): 7.842 -0.314 -0.352 0.769 -0.537 0.203 RESID 21 (E): -0.634 -0.160 1.435 1.016 0.816 0.854 RESID 22 (L): -7.116 0.138 2.375 1.194 0.496 -0.305 RESID 23 (T): -2.414 -0.292 -0.534 0.378 1.043 -0.092 RESID 24 (E): -1.316 -0.509 -0.089 2.939 -1.594 0.662 RESID 25 (G): -3.247 ----- -0.339 0.454 ----- 0.614 RESID 26 (D): -0.741 0.081 -0.734 -0.158 0.784 0.274 RESID 27 (I): -1.939 -0.218 -0.015 0.255 -0.413 -0.081 RESID 28 (L): -0.049 -0.293 0.208 0.645 -0.162 0.071 RESID 29 (T): 3.601 -0.244 0.178 0.649 -0.208 0.557 RESID 30 (V): -0.121 -0.105 0.483 0.251 1.757 0.184 RESID 31 (F): -5.126 -0.522 2.329 2.143 -0.313 0.704 RESID 32 (S): 3.853 0.893 -1.987 -0.189 0.314 -0.051 RESID 33 (E): -2.243 -0.200 -1.503 -0.520 -0.087 -0.873 RESID 34 (Y): -5.804 0.047 -1.703 -0.889 0.823 -1.266 RESID 35 (G): -1.009 ----- -3.451 -0.041 ----- -0.468 RESID 36 (V): 5.952 -0.066 ----- 1.442 0.798 1.133 RESID 37 (P): ----- -0.136 0.001 -0.170 0.904 ----- RESID 38 (V): -7.316 -0.050 -0.211 1.247 -0.987 1.292 RESID 39 (D): -3.806 0.048 0.200 -1.224 1.852 -0.754 RESID 40 (V): -1.053 0.334 -3.211 0.426 -0.031 -0.777 RESID 41 (I): -4.572 0.406 1.352 1.571 ----- -0.263 RESID 42 (L): 0.454 -0.174 -0.665 -0.312 -0.560 -0.416 RESID 43 (S): 0.492 -0.529 0.367 0.930 -0.395 0.137 RESID 44 (R): 1.766 -0.660 -0.419 0.573 0.446 -0.242 RESID 45 (D): 2.877 -0.598 1.112 1.731 0.561 0.315 RESID 46 (E): 5.611 -0.345 -1.248 1.027 -0.240 0.186 RESID 47 (N): -2.350 0.080 -0.001 -0.232 0.959 0.547 RESID 48 (T): -3.999 -0.103 1.170 -0.946 0.892 -0.244 RESID 49 (G): 1.404 ----- -0.913 0.999 ----- 0.084 RESID 50 (E): -0.255 -0.599 0.379 1.897 -0.997 -1.336 RESID 51 (S): -1.238 -0.439 1.511 -1.089 1.467 0.320 RESID 52 (Q): -2.683 0.248 0.742 -1.231 1.270 0.436 RESID 53 (G): -1.133 ----- -0.932 1.666 ----- 0.397 RESID 54 (F): -0.415 0.063 -1.102 0.495 0.285 -0.097 RESID 55 (A): 1.640 0.346 -1.312 -1.106 ----- 0.722 RESID 56 (Y): -0.453 -0.168 0.951 -1.093 -0.623 0.045 RESID 57 (L): 0.081 -0.334 -2.400 0.916 0.767 0.092 RESID 58 (K): -1.101 -0.255 0.907 0.490 1.853 -0.987 RESID 59 (Y): 2.957 0.176 2.053 2.652 1.249 1.579 RESID 60 (E): -1.477 -0.573 -0.068 2.736 0.486 0.146 RESID 61 (D): -9.301 0.253 1.374 -2.758 0.962 -0.546 RESID 62 (Q): 0.641 0.083 0.879 -0.667 -1.050 0.200 RESID 63 (R): 2.004 -0.181 0.653 0.345 -0.044 0.640 RESID 64 (S): -0.494 -0.575 -1.668 0.674 -0.530 -1.223 RESID 65 (T): -3.339 -0.727 -1.090 1.030 -0.317 -0.366 RESID 66 (I): -2.102 -0.492 -0.533 -1.227 4.453 -0.513 RESID 67 (L): -3.538 -0.091 1.206 -0.675 0.074 -1.294 RESID 68 (A): -0.306 -0.851 -0.763 0.514 0.615 -0.091 RESID 69 (V): -0.610 -0.410 0.469 -0.408 -0.195 0.293 RESID 70 (D): -0.573 -0.101 0.755 0.057 -0.884 -0.011 RESID 71 (N): -3.622 -0.063 -0.718 0.190 1.200 -0.701 RESID 72 (L): -1.677 0.100 0.894 -0.456 0.275 0.144 RESID 73 (N): 0.213 -0.480 0.543 1.505 0.878 -0.482 RESID 74 (G): 2.041 ----- -1.275 0.619 ----- 0.141 RESID 75 (F): 1.470 -0.160 0.392 0.548 0.674 0.085 RESID 76 (K): -0.377 -0.249 -0.144 1.181 0.593 -0.010 RESID 77 (I): -4.688 0.128 1.353 0.085 1.762 -0.963 RESID 78 (G): 1.318 ----- 0.630 1.346 ----- 0.831 RESID 79 (G): -0.138 ----- -1.116 0.109 ----- 0.496 RESID 80 (R): -2.577 -0.157 -0.010 1.163 1.723 -0.457 RESID 81 (A): 0.243 -0.877 -0.170 0.534 -0.781 0.163 RESID 82 (L): -0.147 0.030 0.956 1.599 1.384 -0.132 RESID 83 (K): -3.526 ----- -0.666 -0.626 ----- -0.636 RESID 84 (I): 0.280 0.056 -0.878 0.812 1.289 -0.006 RESID 85 (D): 0.448 -0.057 0.166 -0.210 0.854 0.361 RESID 86 (H): -1.413 ----- ----- 0.208 0.632 0.103 RESID 87 (T): -3.229 0.050 -1.294 -0.435 -0.714 0.150 RESID 88 (F): -1.352 0.222 1.035 -0.011 0.144 -0.034 RESID 89 (Y): -1.303 -0.074 -0.004 0.956 -0.616 0.509 RESID 90 (R): -0.160 -0.080 ----- -0.674 -0.714 -1.131 RESID 91 (P): ----- -0.124 0.368 0.531 0.531 ----- RESID 92 (K): 0.454 ----- ----- 0.612 ----- 0.079 RESID 93 (R): ----- ----- 1.130 0.341 ----- ----- RESID 94 (S): -3.559 -0.196 0.762 -0.868 -0.876 0.078 RESID 95 (L): 1.942 -0.134 -2.120 0.492 1.159 -0.827 RESID 96 (Q): -1.669 -0.142 0.208 1.709 0.726 -0.322 RESID 97 (K): -4.263 -0.185 0.357 -0.228 -0.212 0.312 RESID 98 (Y): 3.600 -0.049 -0.629 -0.025 -1.414 -0.206 RESID 99 (Y): 0.417 0.809 2.448 -4.652 -1.096 0.640 RESID 100 (E): -1.018 0.071 -0.295 -0.184 0.162 -0.491 RESID 101 (A): 0.813 0.197 1.459 -0.253 0.069 -0.237 RESID 102 (V): 1.209 0.181 -0.882 0.434 0.276 0.577 RESID 103 (K): -0.331 -0.036 -0.244 -0.528 -0.293 0.289 RESID 104 (E): -1.686 -0.091 -0.463 -0.345 0.066 -0.776 RESID 105 (E): -0.606 -0.281 -0.054 -0.366 0.516 -0.382 RESID 106 (L): -3.540 -0.010 -0.251 -1.842 -1.124 0.149 RESID 107 (D): 0.160 0.214 -2.107 -3.002 0.191 -0.539 RESID 108 (R): 2.780 -0.080 -1.388 -1.295 0.101 -0.006 RESID 109 (D): -0.393 -0.031 -1.377 -1.915 0.004 0.484 RESID 110 (I): -0.193 0.279 -0.800 -2.938 0.364 -0.385 RESID 111 (V): 4.310 0.018 1.177 -0.556 0.298 0.391 RESID 112 (S): 3.938 0.127 1.155 -0.202 0.605 0.582 RESID 113 (K): 1.933 0.339 1.415 -0.041 2.085 -0.642 RESID 114 (N): 5.156 ----- 0.013 -0.098 ----- 0.192 RESID 115 (N): 0.265 ----- -0.212 -1.714 ----- -0.368 RESID 116 (A): 2.316 -0.059 2.036 0.452 -0.403 0.133 RESID 117 (E): 0.851 ----- 1.409 0.719 ----- -0.285 DATA CS_STAT_INFO N RMS: 3.084 ppm Count: 111 Average Difference: 0.415 +/- 3.070 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 118 Average Difference: 0.064 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.178 ppm Count: 111 Average Difference: 0.032 +/- 1.182 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 116 Average Difference: -0.084 +/- 1.202 ppm DATA CS_STAT_INFO CB RMS: 1.020 ppm Count: 99 Average Difference: -0.281 +/- 0.985 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 111 Average Difference: 0.003 +/- 0.560 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.286 4.286 4.371 -0.085 RESID 2 (A): C 177.853 177.853 178.845 -0.992 RESID 2 (A): CA 52.661 52.661 53.520 -0.860 RESID 2 (A): CB 19.308 19.308 19.183 0.125 RESID 3 (M): N 119.404 119.404 117.240 2.164 RESID 3 (M): HA 4.435 4.435 4.467 -0.032 RESID 3 (M): C 176.731 176.731 176.650 0.081 RESID 3 (M): CA 55.503 55.503 55.306 0.197 RESID 3 (M): CB 32.795 32.795 33.270 -0.475 RESID 3 (M): H 8.530 8.530 8.004 0.526 RESID 4 (G): N 109.968 109.968 107.519 2.449 RESID 4 (G): C 174.057 174.057 174.047 0.010 RESID 4 (G): CA 45.363 45.363 44.542 0.821 RESID 4 (G): H 8.414 8.414 7.989 0.425 RESID 5 (N): N 118.659 118.659 122.282 -3.623 RESID 5 (N): HA 4.606 4.606 4.603 0.003 RESID 5 (N): C 175.443 175.443 176.794 -1.351 RESID 5 (N): CA 53.530 53.530 54.886 -1.356 RESID 5 (N): CB 38.876 38.876 39.254 -0.378 RESID 5 (N): H 8.326 8.326 8.723 -0.397 RESID 6 (E): N 120.909 120.909 119.828 1.081 RESID 6 (E): HA 4.097 4.097 4.017 0.080 RESID 6 (E): C 176.261 176.261 176.619 -0.358 RESID 6 (E): CA 57.171 57.171 58.555 -1.384 RESID 6 (E): CB 29.715 29.715 29.756 -0.041 RESID 6 (E): H 8.633 8.633 8.769 -0.136 RESID 7 (Y): N 120.283 120.283 119.085 1.198 RESID 7 (Y): HA 4.440 4.440 4.497 -0.057 RESID 7 (Y): C 175.789 175.789 175.194 0.595 RESID 7 (Y): CA 58.061 58.061 57.597 0.464 RESID 7 (Y): CB 38.193 38.193 37.671 0.522 RESID 7 (Y): H 8.069 8.069 8.081 -0.012 RESID 8 (K): N 121.780 121.780 126.683 -4.903 RESID 8 (K): HA 4.107 4.107 4.569 -0.462 RESID 8 (K): C 175.970 175.970 176.071 -0.101 RESID 8 (K): CA 56.550 56.550 55.439 1.111 RESID 8 (K): CB 33.141 33.141 32.464 0.677 RESID 8 (K): H 7.868 7.868 8.191 -0.323 RESID 9 (D): N 119.825 119.825 121.112 -1.287 RESID 9 (D): HA 4.577 4.577 4.528 0.049 RESID 9 (D): C 175.979 175.979 175.913 0.066 RESID 9 (D): CA 54.608 54.608 55.406 -0.798 RESID 9 (D): CB 41.455 41.455 41.138 0.317 RESID 9 (D): H 8.164 8.164 8.434 -0.270 RESID 10 (N): N 119.410 119.410 116.738 2.672 RESID 10 (N): HA 4.935 4.935 4.940 -0.005 RESID 10 (N): C 174.654 174.654 174.438 0.216 RESID 10 (N): CA 52.792 52.792 52.974 -0.182 RESID 10 (N): CB 38.554 38.554 39.306 -0.752 RESID 10 (N): H 8.284 8.284 8.198 0.086 RESID 11 (A): N 122.716 122.716 123.814 -1.098 RESID 11 (A): HA 4.521 4.521 4.436 0.085 RESID 11 (A): CA 53.148 53.148 52.004 1.144 RESID 11 (A): CB 19.223 19.223 18.695 0.528 RESID 11 (A): H 8.260 8.260 7.012 1.248 RESID 12 (Y): HA 4.943 4.943 5.504 -0.561 RESID 12 (Y): C 177.075 177.075 174.926 2.149 RESID 12 (Y): CA 57.314 57.314 55.878 1.436 RESID 12 (Y): CB 42.614 42.614 42.592 0.022 RESID 13 (I): N 114.211 114.211 119.100 -4.889 RESID 13 (I): HA 4.981 4.981 4.938 0.043 RESID 13 (I): C 174.500 174.500 174.470 0.030 RESID 13 (I): CA 60.380 60.380 59.444 0.936 RESID 13 (I): CB 39.792 39.792 39.593 0.199 RESID 13 (I): H 9.358 9.358 8.920 0.438 RESID 14 (Y): N 124.891 124.891 129.417 -4.526 RESID 14 (Y): HA 4.579 4.579 4.890 -0.311 RESID 14 (Y): C 173.192 173.192 174.055 -0.863 RESID 14 (Y): CA 56.202 56.202 56.820 -0.618 RESID 14 (Y): CB 40.163 40.163 39.854 0.309 RESID 14 (Y): H 9.163 9.163 9.101 0.062 RESID 15 (I): N 127.801 127.801 127.103 0.698 RESID 15 (I): HA 4.210 4.210 4.901 -0.691 RESID 15 (I): C 173.823 173.823 175.782 -1.959 RESID 15 (I): CA 59.616 59.616 59.148 0.468 RESID 15 (I): CB 39.735 39.735 40.813 -1.078 RESID 15 (I): H 8.569 8.569 8.409 0.160 RESID 16 (G): N 112.441 112.441 111.924 0.517 RESID 16 (G): C 173.159 173.159 173.839 -0.680 RESID 16 (G): CA 43.244 43.244 43.186 0.058 RESID 16 (G): H 9.354 9.354 7.797 1.557 RESID 17 (N): N 114.797 114.797 118.533 -3.736 RESID 17 (N): HA 4.347 4.347 4.379 -0.032 RESID 17 (N): C 174.834 174.834 175.351 -0.517 RESID 17 (N): CA 53.214 53.214 54.387 -1.173 RESID 17 (N): CB 37.826 37.826 37.609 0.216 RESID 17 (N): H 8.552 8.552 8.581 -0.029 RESID 18 (L): N 114.526 114.526 124.125 -9.599 RESID 18 (L): HA 3.994 3.994 4.495 -0.501 RESID 18 (L): C 177.948 177.948 175.658 2.290 RESID 18 (L): CA 53.772 53.772 53.117 0.655 RESID 18 (L): CB 42.385 42.385 44.703 -2.317 RESID 18 (L): H 7.743 7.743 7.572 0.171 RESID 19 (N): N 122.718 122.718 117.418 5.300 RESID 19 (N): HA 4.302 4.302 4.722 -0.420 RESID 19 (N): C 178.040 178.040 176.505 1.535 RESID 19 (N): CA 54.421 54.421 53.600 0.821 RESID 19 (N): CB 38.580 38.580 39.593 -1.013 RESID 19 (N): H 8.758 8.758 8.565 0.193 RESID 20 (R): N 128.821 128.821 120.911 7.910 RESID 20 (R): HA 3.790 3.790 4.277 -0.487 RESID 20 (R): C 175.566 175.566 177.664 -2.098 RESID 20 (R): CA 58.775 58.775 57.989 0.786 RESID 20 (R): CB 29.642 29.642 30.142 -0.500 RESID 20 (R): H 8.997 8.997 8.675 0.322 RESID 21 (E): N 117.438 117.438 116.901 0.537 RESID 21 (E): HA 4.214 4.214 4.242 -0.028 RESID 21 (E): C 177.076 177.076 176.268 0.808 RESID 21 (E): CA 56.677 56.677 56.640 0.037 RESID 21 (E): CB 30.451 30.451 29.000 1.451 RESID 21 (E): H 9.043 9.043 8.448 0.595 RESID 22 (L): N 116.311 116.311 122.988 -6.677 RESID 22 (L): HA 4.491 4.491 4.466 0.025 RESID 22 (L): C 178.389 178.389 175.737 2.652 RESID 22 (L): CA 55.496 55.496 54.354 1.142 RESID 22 (L): CB 42.148 42.148 42.530 -0.382 RESID 22 (L): H 7.183 7.183 7.179 0.004 RESID 23 (T): N 113.850 113.850 116.960 -3.110 RESID 23 (T): HA 4.289 4.289 4.584 -0.295 RESID 23 (T): C 175.229 175.229 175.613 -0.384 RESID 23 (T): CA 59.895 59.895 59.828 0.067 RESID 23 (T): CB 71.989 71.989 71.478 0.511 RESID 23 (T): H 8.743 8.743 7.939 0.804 RESID 24 (E): N 119.724 119.724 120.655 -0.931 RESID 24 (E): HA 3.591 3.591 4.081 -0.490 RESID 24 (E): C 178.597 178.597 178.479 0.118 RESID 24 (E): CA 63.490 63.490 60.719 2.771 RESID 24 (E): CB 27.433 27.433 28.812 -1.379 RESID 24 (E): H 9.641 9.641 9.073 0.568 RESID 25 (G): N 104.430 104.430 108.307 -3.877 RESID 25 (G): C 175.425 175.425 176.032 -0.607 RESID 25 (G): CA 47.334 47.334 47.297 0.037 RESID 25 (G): H 8.423 8.423 7.783 0.640 RESID 26 (D): N 123.128 123.128 123.405 -0.277 RESID 26 (D): HA 4.530 4.530 4.463 0.067 RESID 26 (D): C 177.878 177.878 178.500 -0.622 RESID 26 (D): CA 57.429 57.429 57.532 -0.103 RESID 26 (D): CB 41.612 41.612 40.614 0.998 RESID 26 (D): H 7.859 7.859 7.633 0.226 RESID 27 (I): N 118.864 118.864 120.117 -1.253 RESID 27 (I): HA 3.534 3.534 3.388 0.146 RESID 27 (I): C 178.225 178.225 177.771 0.454 RESID 27 (I): CA 65.627 65.627 64.799 0.828 RESID 27 (I): CB 37.614 37.614 37.849 -0.235 RESID 27 (I): H 8.055 8.055 7.509 0.546 RESID 28 (L): N 119.416 119.416 120.563 -1.147 RESID 28 (L): HA 3.861 3.861 4.076 -0.215 RESID 28 (L): C 179.884 179.884 178.358 1.526 RESID 28 (L): CA 58.758 58.758 58.240 0.517 RESID 28 (L): CB 41.137 41.137 41.508 -0.371 RESID 28 (L): H 8.423 8.423 8.506 -0.083 RESID 29 (T): N 119.586 119.586 115.986 3.600 RESID 29 (T): HA 3.790 3.790 3.994 -0.204 RESID 29 (T): C 176.530 176.530 176.580 -0.050 RESID 29 (T): CA 67.322 67.322 66.474 0.848 RESID 29 (T): CB 68.372 68.372 68.379 -0.007 RESID 29 (T): H 8.552 8.552 7.738 0.814 RESID 30 (V): N 119.948 119.948 120.132 -0.184 RESID 30 (V): HA 3.601 3.601 3.668 -0.067 RESID 30 (V): C 178.670 178.670 178.535 0.135 RESID 30 (V): CA 66.081 66.081 65.814 0.267 RESID 30 (V): CB 32.993 32.993 30.948 2.045 RESID 30 (V): H 7.959 7.959 7.661 0.298 RESID 31 (F): N 113.636 113.636 119.929 -6.293 RESID 31 (F): HA 4.006 4.006 4.638 -0.632 RESID 31 (F): C 180.133 180.133 177.961 2.172 RESID 31 (F): CA 62.266 62.266 58.910 3.356 RESID 31 (F): CB 37.711 37.711 37.848 -0.137 RESID 31 (F): H 8.726 8.726 7.699 1.027 RESID 32 (S): N 119.746 119.746 114.973 4.773 RESID 32 (S): HA 5.107 5.107 4.261 0.846 RESID 32 (S): C 173.450 173.450 176.666 -3.216 RESID 32 (S): CA 61.440 61.440 61.381 0.059 RESID 32 (S): CB 62.690 62.690 62.393 0.297 RESID 32 (S): H 8.564 8.564 8.753 -0.189 RESID 33 (E): N 118.689 118.689 123.076 -4.387 RESID 33 (E): HA 3.854 3.854 4.044 -0.190 RESID 33 (E): C 176.471 176.471 177.332 -0.861 RESID 33 (E): CA 57.997 57.997 58.050 -0.052 RESID 33 (E): CB 29.503 29.503 29.072 0.431 RESID 33 (E): H 6.733 6.733 7.564 -0.831 RESID 34 (Y): N 111.313 111.313 116.923 -5.610 RESID 34 (Y): HA 4.469 4.469 4.484 -0.015 RESID 34 (Y): C 174.351 174.351 176.378 -2.027 RESID 34 (Y): CA 57.940 57.940 57.871 0.069 RESID 34 (Y): CB 39.557 39.557 38.629 0.928 RESID 34 (Y): H 6.662 6.662 7.521 -0.859 RESID 35 (G): N 106.055 106.055 107.377 -1.322 RESID 35 (G): C 170.709 170.709 174.099 -3.390 RESID 35 (G): CA 45.230 45.230 45.581 -0.351 RESID 35 (G): H 7.302 7.302 7.802 -0.500 RESID 36 (V): N 121.596 121.596 120.323 1.273 RESID 36 (V): HA 4.492 4.492 4.469 0.023 RESID 36 (V): CA 59.912 59.912 59.194 0.718 RESID 36 (V): CB 33.632 33.632 34.556 -0.924 RESID 36 (V): H 8.595 8.595 7.620 0.975 RESID 37 (P): HA 4.499 4.499 4.771 -0.272 RESID 37 (P): C 176.150 176.150 176.150 0.000 RESID 37 (P): CA 62.320 62.320 62.456 -0.136 RESID 37 (P): CB 31.945 31.945 31.884 0.062 RESID 38 (V): N 114.135 114.135 122.145 -8.010 RESID 38 (V): HA 4.436 4.436 4.207 0.229 RESID 38 (V): C 175.124 175.124 175.401 -0.277 RESID 38 (V): CA 60.488 60.488 59.510 0.978 RESID 38 (V): CB 32.560 32.560 33.393 -0.833 RESID 38 (V): H 9.006 9.006 8.004 1.002 RESID 39 (D): N 118.095 118.095 122.722 -4.627 RESID 39 (D): HA 4.626 4.626 4.542 0.084 RESID 39 (D): C 174.577 174.577 174.904 -0.327 RESID 39 (D): CA 54.706 54.706 55.321 -0.615 RESID 39 (D): CB 43.495 43.495 41.253 2.242 RESID 39 (D): H 7.454 7.454 8.166 -0.712 RESID 40 (V): N 121.566 121.566 124.441 -2.875 RESID 40 (V): HA 4.897 4.897 4.693 0.204 RESID 40 (V): C 170.928 170.928 174.814 -3.886 RESID 40 (V): CA 60.729 60.729 60.969 -0.240 RESID 40 (V): CB 34.373 34.373 34.390 -0.017 RESID 40 (V): H 7.576 7.576 8.223 -0.647 RESID 41 (I): N 125.247 125.247 130.989 -5.742 RESID 41 (I): HA 4.752 4.752 4.719 0.033 RESID 41 (I): C 175.440 175.440 174.173 1.267 RESID 41 (I): CA 61.609 61.609 60.250 1.359 RESID 41 (I): H 8.929 8.929 9.323 -0.394 RESID 42 (L): N 128.791 128.791 128.542 0.249 RESID 42 (L): HA 4.387 4.387 4.987 -0.600 RESID 42 (L): C 174.979 174.979 176.201 -1.222 RESID 42 (L): CA 53.345 53.345 53.254 0.091 RESID 42 (L): CB 43.298 43.298 45.972 -2.674 RESID 42 (L): H 8.309 8.309 8.812 -0.503 RESID 43 (S): N 122.753 122.753 121.236 1.517 RESID 43 (S): HA 3.821 3.821 4.505 -0.684 RESID 43 (S): C 173.870 173.870 173.957 -0.087 RESID 43 (S): CA 59.707 59.707 58.468 1.239 RESID 43 (S): CB 62.714 62.714 63.694 -0.980 RESID 43 (S): H 8.317 8.317 8.923 -0.606 RESID 44 (R): N 128.068 128.068 127.194 0.874 RESID 44 (R): HA 4.763 4.763 4.876 -0.113 RESID 44 (R): C 175.094 175.094 175.847 -0.753 RESID 44 (R): CA 54.100 54.100 54.556 -0.456 RESID 44 (R): CB 34.218 34.218 32.563 1.655 RESID 44 (R): H 8.152 8.152 8.010 0.142 RESID 45 (D): N 123.595 123.595 126.545 -2.950 RESID 45 (D): HA 4.172 4.172 4.589 -0.417 RESID 45 (D): C 177.467 177.467 176.309 1.158 RESID 45 (D): CA 54.898 54.898 55.363 -0.465 RESID 45 (D): CB 43.568 43.568 42.465 1.103 RESID 45 (D): H 8.628 8.628 8.899 -0.271 RESID 46 (E): N 125.161 125.161 124.605 0.556 RESID 46 (E): HA 3.843 3.843 4.166 -0.323 RESID 46 (E): C 175.690 175.690 176.847 -1.157 RESID 46 (E): CA 58.861 58.861 57.737 1.124 RESID 46 (E): CB 29.636 29.636 30.162 -0.526 RESID 46 (E): H 9.013 9.013 8.823 0.190 RESID 47 (N): N 115.135 115.135 117.655 -2.520 RESID 47 (N): HA 4.842 4.842 4.836 0.006 RESID 47 (N): C 176.655 176.655 177.135 -0.480 RESID 47 (N): CA 54.897 54.897 54.906 -0.009 RESID 47 (N): CB 40.141 40.141 39.907 0.234 RESID 47 (N): H 8.926 8.926 8.945 -0.019 RESID 48 (T): N 107.544 107.544 111.186 -3.642 RESID 48 (T): HA 4.400 4.400 4.386 0.014 RESID 48 (T): C 176.484 176.484 176.060 0.424 RESID 48 (T): CA 61.513 61.513 63.514 -2.001 RESID 48 (T): CB 71.189 71.189 70.235 0.954 RESID 48 (T): H 8.455 8.455 8.890 -0.435 RESID 49 (G): N 111.753 111.753 111.040 0.713 RESID 49 (G): C 173.167 173.167 173.679 -0.512 RESID 49 (G): CA 45.628 45.628 44.650 0.978 RESID 49 (G): H 8.607 8.607 8.166 0.441 RESID 50 (E): N 119.978 119.978 119.492 0.486 RESID 50 (E): HA 4.071 4.071 4.567 -0.496 RESID 50 (E): C 176.629 176.629 175.821 0.808 RESID 50 (E): CA 56.500 56.500 54.280 2.220 RESID 50 (E): CB 30.927 30.927 31.303 -0.376 RESID 50 (E): H 7.796 7.796 8.146 -0.350 RESID 51 (S): N 115.672 115.672 114.717 0.955 RESID 51 (S): HA 4.205 4.205 4.957 -0.752 RESID 51 (S): C 176.532 176.532 175.384 1.148 RESID 51 (S): CA 58.320 58.320 57.195 1.125 RESID 51 (S): CB 64.596 64.596 64.591 0.005 RESID 51 (S): H 8.889 8.889 8.766 0.123 RESID 52 (Q): N 123.139 123.139 124.500 -1.361 RESID 52 (Q): HA 4.421 4.421 3.994 0.427 RESID 52 (Q): C 177.396 177.396 176.419 0.977 RESID 52 (Q): CA 55.051 55.051 57.468 -2.417 RESID 52 (Q): CB 29.874 29.874 29.072 0.802 RESID 52 (Q): H 9.078 9.078 8.989 0.089 RESID 53 (G): N 105.904 105.904 104.510 1.394 RESID 53 (G): C 172.046 172.046 173.798 -1.752 RESID 53 (G): CA 46.550 46.550 44.381 2.169 RESID 53 (G): H 8.851 8.851 7.590 1.261 RESID 54 (F): N 111.888 111.888 120.618 -8.730 RESID 54 (F): HA 5.253 5.253 5.176 0.077 RESID 54 (F): C 171.570 171.570 174.329 -2.759 RESID 54 (F): CA 55.592 55.592 54.978 0.614 RESID 54 (F): CB 40.806 40.806 41.078 -0.272 RESID 54 (F): H 6.827 6.827 7.801 -0.974 RESID 55 (A): N 121.888 121.888 123.754 -1.866 RESID 55 (A): HA 5.032 5.032 5.099 -0.067 RESID 55 (A): C 172.957 172.957 174.955 -1.998 RESID 55 (A): CA 49.477 49.477 50.705 -1.228 RESID 55 (A): H 8.927 8.927 8.343 0.584 RESID 56 (Y): N 115.049 115.049 120.258 -5.209 RESID 56 (Y): HA 5.602 5.602 5.680 -0.078 RESID 56 (Y): C 175.162 175.162 174.343 0.819 RESID 56 (Y): CA 55.444 55.444 56.456 -1.012 RESID 56 (Y): CB 42.189 42.189 41.553 0.636 RESID 56 (Y): H 9.020 9.020 9.378 -0.358 RESID 57 (L): N 122.745 122.745 125.058 -2.313 RESID 57 (L): HA 4.713 4.713 5.121 -0.408 RESID 57 (L): C 172.371 172.371 174.662 -2.291 RESID 57 (L): CA 54.712 54.712 53.575 1.137 RESID 57 (L): CB 46.754 46.754 45.471 1.283 RESID 57 (L): H 8.706 8.706 8.580 0.126 RESID 58 (K): N 125.469 125.469 127.164 -1.695 RESID 58 (K): HA 4.467 4.467 4.739 -0.272 RESID 58 (K): C 175.152 175.152 174.086 1.066 RESID 58 (K): CA 54.494 54.494 53.581 0.913 RESID 58 (K): CB 36.479 36.479 34.450 2.030 RESID 58 (K): H 7.948 7.948 8.907 -0.959 RESID 59 (Y): N 126.261 126.261 122.963 3.298 RESID 59 (Y): HA 5.003 5.003 4.715 0.288 RESID 59 (Y): C 176.020 176.020 173.620 2.400 RESID 59 (Y): CA 57.992 57.992 55.285 2.707 RESID 59 (Y): CB 41.715 41.715 40.395 1.320 RESID 59 (Y): H 8.957 8.957 7.347 1.610 RESID 60 (E): N 120.342 120.342 121.552 -1.210 RESID 60 (E): HA 3.839 3.839 4.465 -0.626 RESID 60 (E): C 175.346 175.346 175.438 -0.092 RESID 60 (E): CA 59.057 59.057 55.929 3.127 RESID 60 (E): CB 30.653 30.653 29.865 0.788 RESID 60 (E): H 8.845 8.845 8.484 0.361 RESID 61 (D): N 116.193 116.193 123.463 -7.270 RESID 61 (D): HA 4.915 4.915 4.636 0.279 RESID 61 (D): C 176.659 176.659 175.207 1.452 RESID 61 (D): CA 51.856 51.856 54.081 -2.225 RESID 61 (D): CB 43.726 43.726 42.568 1.158 RESID 61 (D): H 7.922 7.922 8.142 -0.220 RESID 62 (Q): N 125.812 125.812 122.672 3.140 RESID 62 (Q): HA 4.221 4.221 4.258 -0.037 RESID 62 (Q): C 178.430 178.430 177.662 0.768 RESID 62 (Q): CA 58.449 58.449 58.723 -0.274 RESID 62 (Q): CB 28.076 28.076 29.264 -1.188 RESID 62 (Q): H 8.964 8.964 8.722 0.242 RESID 63 (R): N 120.943 120.943 120.663 0.280 RESID 63 (R): HA 3.979 3.979 4.042 -0.063 RESID 63 (R): C 179.350 179.350 178.724 0.626 RESID 63 (R): CA 59.398 59.398 59.540 -0.142 RESID 63 (R): CB 29.466 29.466 30.038 -0.572 RESID 63 (R): H 8.965 8.965 8.098 0.867 RESID 64 (S): N 115.358 115.358 113.303 2.055 RESID 64 (S): HA 3.898 3.898 4.082 -0.184 RESID 64 (S): C 174.444 174.444 176.244 -1.800 RESID 64 (S): CA 62.459 62.459 61.752 0.707 RESID 64 (S): CB 62.040 62.040 62.641 -0.601 RESID 64 (S): H 8.065 8.065 9.205 -1.140 RESID 65 (T): N 113.614 113.614 116.466 -2.852 RESID 65 (T): HA 3.751 3.751 4.343 -0.592 RESID 65 (T): C 175.357 175.357 176.602 -1.245 RESID 65 (T): CA 66.292 66.292 65.766 0.526 RESID 65 (T): CB 68.457 68.457 68.541 -0.084 RESID 65 (T): H 7.484 7.484 7.774 -0.290 RESID 66 (I): N 120.736 120.736 123.154 -2.418 RESID 66 (I): HA 3.653 3.653 4.049 -0.396 RESID 66 (I): C 177.518 177.518 178.191 -0.673 RESID 66 (I): CA 64.014 64.014 64.679 -0.665 RESID 66 (I): CB 42.194 42.194 37.624 4.570 RESID 66 (I): H 6.976 6.976 7.374 -0.398 RESID 67 (L): N 117.584 117.584 121.305 -3.721 RESID 67 (L): HA 3.921 3.921 3.873 0.048 RESID 67 (L): C 179.650 179.650 178.548 1.102 RESID 67 (L): CA 57.452 57.452 58.175 -0.723 RESID 67 (L): CB 42.172 42.172 41.951 0.221 RESID 67 (L): H 7.006 7.006 8.266 -1.260 RESID 68 (A): N 121.025 121.025 120.388 0.637 RESID 68 (A): HA 3.285 3.285 4.039 -0.754 RESID 68 (A): C 179.216 179.216 179.871 -0.655 RESID 68 (A): CA 55.564 55.564 54.856 0.708 RESID 68 (A): CB 18.852 18.852 18.170 0.682 RESID 68 (A): H 8.121 8.121 8.066 0.055 RESID 69 (V): N 117.799 117.799 118.396 -0.597 RESID 69 (V): HA 3.243 3.243 3.587 -0.344 RESID 69 (V): C 178.541 178.541 177.994 0.547 RESID 69 (V): CA 67.237 67.237 67.581 -0.344 RESID 69 (V): CB 31.679 31.679 31.798 -0.119 RESID 69 (V): H 8.012 8.012 7.737 0.275 RESID 70 (D): N 117.013 117.013 115.691 1.322 RESID 70 (D): HA 4.339 4.339 4.546 -0.207 RESID 70 (D): C 178.330 178.330 176.814 1.516 RESID 70 (D): CA 57.131 57.131 56.324 0.807 RESID 70 (D): CB 40.465 40.465 40.820 -0.355 RESID 70 (D): H 8.216 8.216 8.086 0.130 RESID 71 (N): N 112.777 112.777 117.699 -4.922 RESID 71 (N): HA 4.587 4.587 4.691 -0.104 RESID 71 (N): C 176.314 176.314 176.714 -0.400 RESID 71 (N): CA 55.474 55.474 55.118 0.356 RESID 71 (N): CB 40.592 40.592 39.846 0.746 RESID 71 (N): H 7.582 7.582 7.838 -0.256 RESID 72 (L): N 116.551 116.551 119.268 -2.717 RESID 72 (L): HA 4.494 4.494 4.329 0.165 RESID 72 (L): C 177.500 177.500 176.796 0.704 RESID 72 (L): CA 54.590 54.590 55.739 -1.149 RESID 72 (L): CB 42.862 42.862 42.413 0.449 RESID 72 (L): H 8.201 8.201 8.038 0.163 RESID 73 (N): N 118.974 118.974 118.109 0.865 RESID 73 (N): HA 4.392 4.392 4.916 -0.524 RESID 73 (N): C 177.151 177.151 176.523 0.628 RESID 73 (N): CA 56.276 56.276 54.883 1.393 RESID 73 (N): CB 38.853 38.853 37.936 0.917 RESID 73 (N): H 7.406 7.406 7.673 -0.267 RESID 74 (G): N 116.478 116.478 114.054 2.424 RESID 74 (G): C 172.756 172.756 173.950 -1.194 RESID 74 (G): CA 45.662 45.662 44.920 0.742 RESID 74 (G): H 9.106 9.106 8.631 0.475 RESID 75 (F): N 123.853 123.853 123.054 0.799 RESID 75 (F): HA 4.328 4.328 4.470 -0.142 RESID 75 (F): C 175.065 175.065 174.574 0.491 RESID 75 (F): CA 58.371 58.371 58.122 0.249 RESID 75 (F): CB 40.947 40.947 40.093 0.854 RESID 75 (F): H 8.074 8.074 8.152 -0.078 RESID 76 (K): N 126.700 126.700 127.528 -0.828 RESID 76 (K): HA 4.536 4.536 4.827 -0.291 RESID 76 (K): C 175.395 175.395 175.668 -0.273 RESID 76 (K): CA 56.227 56.227 54.815 1.412 RESID 76 (K): CB 32.969 32.969 32.440 0.529 RESID 76 (K): H 7.766 7.766 7.866 -0.100 RESID 77 (I): N 120.686 120.686 124.661 -3.975 RESID 77 (I): HA 4.231 4.231 4.084 0.147 RESID 77 (I): C 177.605 177.605 176.295 1.310 RESID 77 (I): CA 59.981 59.981 60.592 -0.611 RESID 77 (I): CB 40.409 40.409 39.290 1.119 RESID 77 (I): H 8.005 8.005 8.952 -0.947 RESID 78 (G): N 118.352 118.352 116.693 1.659 RESID 78 (G): C 175.639 175.639 174.933 0.706 RESID 78 (G): CA 47.227 47.227 45.379 1.848 RESID 78 (G): H 9.800 9.800 9.096 0.704 RESID 79 (G): N 104.167 104.167 104.352 -0.185 RESID 79 (G): C 173.371 173.371 174.473 -1.102 RESID 79 (G): CA 45.037 45.037 44.671 0.366 RESID 79 (G): H 8.795 8.795 8.120 0.675 RESID 80 (R): N 119.090 119.090 122.161 -3.071 RESID 80 (R): HA 4.590 4.590 4.582 0.008 RESID 80 (R): C 174.563 174.563 174.730 -0.167 RESID 80 (R): CA 54.615 54.615 53.910 0.705 RESID 80 (R): CB 33.487 33.487 31.210 2.277 RESID 80 (R): H 7.281 7.281 7.723 -0.442 RESID 81 (A): N 126.039 126.039 126.501 -0.462 RESID 81 (A): HA 4.216 4.216 5.024 -0.808 RESID 81 (A): C 177.149 177.149 177.403 -0.254 RESID 81 (A): CA 51.081 51.081 50.598 0.483 RESID 81 (A): CB 19.226 19.226 20.094 -0.868 RESID 81 (A): H 8.651 8.651 8.527 0.124 RESID 82 (L): N 125.451 125.451 125.470 -0.019 RESID 82 (L): HA 4.390 4.390 4.343 0.047 RESID 82 (L): C 177.498 177.498 176.148 1.350 RESID 82 (L): CA 56.065 56.065 54.572 1.493 RESID 82 (L): CB 43.267 43.267 41.673 1.593 RESID 82 (L): H 8.805 8.805 8.923 -0.118 RESID 83 (K): N 123.253 123.253 125.951 -2.698 RESID 83 (K): C 174.892 174.892 175.482 -0.590 RESID 83 (K): CA 54.892 54.892 54.948 -0.056 RESID 83 (K): H 7.768 7.768 8.075 -0.307 RESID 84 (I): N 125.577 125.577 125.375 0.202 RESID 84 (I): HA 5.581 5.581 5.251 0.330 RESID 84 (I): C 174.901 174.901 175.981 -1.080 RESID 84 (I): CA 58.803 58.803 58.047 0.756 RESID 84 (I): CB 40.306 40.306 38.330 1.976 RESID 84 (I): H 8.616 8.616 8.641 -0.025 RESID 85 (D): N 125.373 125.373 126.055 -0.682 RESID 85 (D): HA 4.909 4.909 5.070 -0.161 RESID 85 (D): C 174.826 174.826 175.061 -0.235 RESID 85 (D): CA 52.372 52.372 52.217 0.155 RESID 85 (D): CB 45.290 45.290 44.728 0.562 RESID 85 (D): H 8.907 8.907 8.931 -0.024 RESID 86 (H): N 121.396 121.396 123.346 -1.950 RESID 86 (H): CA 57.540 57.540 57.272 0.268 RESID 86 (H): CB 30.985 30.985 29.637 1.348 RESID 86 (H): H 8.970 8.970 9.001 -0.031 RESID 87 (T): N 116.761 116.761 119.724 -2.963 RESID 87 (T): HA 4.652 4.652 4.728 -0.076 RESID 87 (T): C 171.272 171.272 172.613 -1.341 RESID 87 (T): CA 60.710 60.710 60.380 0.330 RESID 87 (T): CB 69.764 69.764 70.880 -1.116 RESID 87 (T): H 8.557 8.557 8.966 -0.409 RESID 88 (F): N 120.343 120.343 122.765 -2.422 RESID 88 (F): HA 5.273 5.273 5.312 -0.039 RESID 88 (F): C 174.288 174.288 173.193 1.095 RESID 88 (F): CA 55.959 55.959 54.722 1.237 RESID 88 (F): CB 41.079 41.079 39.039 2.040 RESID 88 (F): H 8.114 8.114 8.193 -0.079 RESID 89 (Y): N 123.043 123.043 125.973 -2.930 RESID 89 (Y): HA 4.026 4.026 4.236 -0.210 RESID 89 (Y): C 173.155 173.155 173.870 -0.715 RESID 89 (Y): CA 57.493 57.493 57.802 -0.309 RESID 89 (Y): CB 39.829 39.829 40.742 -0.913 RESID 89 (Y): H 8.176 8.176 8.027 0.149 RESID 90 (R): N 129.004 129.004 126.560 2.444 RESID 90 (R): HA 4.398 4.398 4.373 0.025 RESID 90 (R): CA 51.548 51.548 52.490 -0.943 RESID 90 (R): CB 30.882 30.882 29.984 0.898 RESID 90 (R): H 7.078 7.078 7.727 -0.649 RESID 91 (P): HA 4.155 4.155 4.269 -0.114 RESID 91 (P): C 176.340 176.340 176.083 0.257 RESID 91 (P): CA 62.454 62.454 62.813 -0.359 RESID 91 (P): CB 33.072 33.072 32.109 0.963 RESID 92 (K): N 119.682 119.682 124.837 -5.155 RESID 92 (K): CA 54.711 54.711 55.309 -0.598 RESID 92 (K): H 8.644 8.644 8.846 -0.202 RESID 93 (R): C 178.899 178.899 177.153 1.746 RESID 93 (R): CA 59.125 59.125 59.034 0.091 RESID 94 (S): N 112.166 112.166 114.752 -2.586 RESID 94 (S): HA 4.176 4.176 4.377 -0.201 RESID 94 (S): C 175.776 175.776 174.768 1.008 RESID 94 (S): CA 60.031 60.031 59.631 0.400 RESID 94 (S): CB 62.152 62.152 62.571 -0.419 RESID 94 (S): H 8.299 8.299 8.291 0.008 RESID 95 (L): N 122.179 122.179 119.639 2.540 RESID 95 (L): HA 4.651 4.651 4.630 0.021 RESID 95 (L): C 175.381 175.381 176.624 -1.243 RESID 95 (L): CA 53.934 53.934 53.374 0.560 RESID 95 (L): CB 41.861 41.861 42.028 -0.167 RESID 95 (L): H 7.159 7.159 7.645 -0.486 RESID 96 (Q): N 118.834 118.834 120.613 -1.779 RESID 96 (Q): HA 4.030 4.030 4.125 -0.095 RESID 96 (Q): C 177.751 177.751 177.334 0.417 RESID 96 (Q): CA 60.705 60.705 59.261 1.444 RESID 96 (Q): CB 28.822 28.822 28.410 0.412 RESID 96 (Q): H 7.329 7.329 7.472 -0.143 RESID 97 (K): N 116.469 116.469 120.156 -3.687 RESID 97 (K): HA 4.060 4.060 4.027 0.033 RESID 97 (K): C 179.164 179.164 179.076 0.088 RESID 97 (K): CA 59.430 59.430 58.843 0.587 RESID 97 (K): CB 31.511 31.511 31.401 0.111 RESID 97 (K): H 8.614 8.614 8.289 0.325 RESID 98 (Y): N 124.165 124.165 120.792 3.373 RESID 98 (Y): HA 4.079 4.079 4.125 -0.046 RESID 98 (Y): C 177.316 177.316 177.893 -0.577 RESID 98 (Y): CA 62.205 62.205 62.166 0.039 RESID 98 (Y): CB 37.162 37.162 38.583 -1.421 RESID 98 (Y): H 7.585 7.585 7.625 -0.040 RESID 99 (Y): N 117.955 117.955 117.604 0.351 RESID 99 (Y): HA 5.078 5.078 4.293 0.785 RESID 99 (Y): C 180.957 180.957 178.677 2.280 RESID 99 (Y): CA 57.741 57.741 59.431 -1.690 RESID 99 (Y): CB 37.083 37.083 37.509 -0.426 RESID 99 (Y): H 8.660 8.660 7.549 1.111 RESID 100 (E): N 118.796 118.796 118.519 0.277 RESID 100 (E): HA 4.024 4.024 4.054 -0.030 RESID 100 (E): C 178.571 178.571 178.818 -0.247 RESID 100 (E): CA 59.400 59.400 58.736 0.664 RESID 100 (E): CB 29.660 29.660 29.139 0.521 RESID 100 (E): H 8.263 8.263 8.603 -0.340 RESID 101 (A): N 123.346 123.346 122.621 0.725 RESID 101 (A): HA 4.244 4.244 4.019 0.225 RESID 101 (A): C 181.331 181.331 179.659 1.672 RESID 101 (A): CA 54.851 54.851 55.171 -0.320 RESID 101 (A): CB 18.559 18.559 18.304 0.255 RESID 101 (A): H 7.966 7.966 7.724 0.242 RESID 102 (V): N 120.241 120.241 118.660 1.581 RESID 102 (V): HA 3.713 3.713 3.459 0.254 RESID 102 (V): C 176.967 176.967 177.764 -0.797 RESID 102 (V): CA 67.433 67.433 66.685 0.748 RESID 102 (V): CB 31.721 31.721 31.566 0.155 RESID 102 (V): H 8.331 8.331 7.900 0.431 RESID 103 (K): N 120.001 120.001 119.989 0.012 RESID 103 (K): HA 3.859 3.859 3.924 -0.065 RESID 103 (K): C 178.500 178.500 178.764 -0.264 RESID 103 (K): CA 59.652 59.652 59.942 -0.290 RESID 103 (K): CB 32.040 32.040 32.217 -0.177 RESID 103 (K): H 8.201 8.201 7.803 0.398 RESID 104 (E): N 116.335 116.335 118.153 -1.818 RESID 104 (E): HA 3.928 3.928 4.111 -0.183 RESID 104 (E): C 178.645 178.645 179.842 -1.197 RESID 104 (E): CA 59.110 59.110 59.209 -0.099 RESID 104 (E): CB 29.607 29.607 29.148 0.459 RESID 104 (E): H 7.909 7.909 8.071 -0.162 RESID 105 (E): N 119.210 119.210 120.357 -1.147 RESID 105 (E): HA 3.844 3.844 4.170 -0.326 RESID 105 (E): C 178.613 178.613 179.113 -0.500 RESID 105 (E): CA 58.162 58.162 58.541 -0.379 RESID 105 (E): CB 29.754 29.754 29.355 0.399 RESID 105 (E): H 7.257 7.257 7.693 -0.436 RESID 106 (L): N 117.408 117.408 120.931 -3.523 RESID 106 (L): HA 3.976 3.976 3.903 0.073 RESID 106 (L): C 178.646 178.646 178.909 -0.263 RESID 106 (L): CA 56.699 56.699 58.226 -1.527 RESID 106 (L): CB 40.455 40.455 41.511 -1.056 RESID 106 (L): H 8.169 8.169 8.406 -0.237 RESID 107 (D): N 119.073 119.073 117.926 1.147 RESID 107 (D): HA 4.521 4.521 4.313 0.208 RESID 107 (D): C 177.069 177.069 178.515 -1.446 RESID 107 (D): CA 55.099 55.099 57.583 -2.484 RESID 107 (D): CB 40.670 40.670 40.908 -0.238 RESID 107 (D): H 8.003 8.003 8.146 -0.143 RESID 108 (R): N 120.705 120.705 117.947 2.758 RESID 108 (R): HA 4.067 4.067 4.127 -0.060 RESID 108 (R): C 176.990 176.990 178.005 -1.015 RESID 108 (R): CA 57.517 57.517 58.848 -1.331 RESID 108 (R): CB 30.407 30.407 30.442 -0.035 RESID 108 (R): H 7.603 7.603 7.512 0.091 RESID 109 (D): N 120.246 120.246 118.895 1.351 RESID 109 (D): HA 4.521 4.521 4.485 0.036 RESID 109 (D): C 176.630 176.630 178.078 -1.448 RESID 109 (D): CA 55.028 55.028 56.709 -1.681 RESID 109 (D): CB 40.936 40.936 41.068 -0.132 RESID 109 (D): H 8.226 8.226 7.942 0.284 RESID 110 (I): N 120.386 120.386 118.698 1.688 RESID 110 (I): HA 3.987 3.987 3.737 0.250 RESID 110 (I): C 176.996 176.996 177.679 -0.683 RESID 110 (I): CA 62.241 62.241 64.005 -1.764 RESID 110 (I): CB 38.359 38.359 38.650 -0.291 RESID 110 (I): H 7.863 7.863 7.895 -0.032 RESID 111 (V): N 122.548 122.548 113.739 8.809 RESID 111 (V): HA 3.946 3.946 3.514 0.432 RESID 111 (V): C 176.938 176.938 175.906 1.032 RESID 111 (V): CA 63.499 63.499 65.013 -1.514 RESID 111 (V): CB 32.223 32.223 30.632 1.591 RESID 111 (V): H 8.016 8.016 7.822 0.194 RESID 112 (S): N 117.984 117.984 116.542 1.442 RESID 112 (S): HA 4.317 4.317 4.528 -0.211 RESID 112 (S): C 175.154 175.154 174.320 0.834 RESID 112 (S): CA 59.025 59.025 58.582 0.443 RESID 112 (S): CB 63.419 63.419 63.297 0.122 RESID 112 (S): H 8.187 8.187 8.119 0.068 RESID 113 (K): N 122.727 122.727 126.121 -3.394 RESID 113 (K): HA 4.209 4.209 4.131 0.078 RESID 113 (K): C 176.713 176.713 176.181 0.532 RESID 113 (K): CA 56.844 56.844 58.157 -1.312 RESID 113 (K): CB 32.794 32.794 32.962 -0.168 RESID 113 (K): H 8.152 8.152 8.651 -0.499 RESID 114 (N): N 118.886 118.886 113.534 5.352 RESID 114 (N): C 175.227 175.227 174.171 1.056 RESID 114 (N): CA 53.549 53.549 52.418 1.131 RESID 114 (N): H 8.261 8.261 7.929 0.332 RESID 115 (N): N 119.345 119.345 116.456 2.889 RESID 115 (N): C 174.896 174.896 174.890 0.006 RESID 115 (N): CA 53.476 53.476 53.662 -0.186 RESID 115 (N): H 8.257 8.257 8.566 -0.309 RESID 116 (A): N 123.669 123.669 123.444 0.225 RESID 116 (A): HA 4.254 4.254 4.356 -0.102 RESID 116 (A): C 177.567 177.567 176.901 0.666 RESID 116 (A): CA 52.678 52.678 52.289 0.389 RESID 116 (A): CB 19.243 19.243 19.395 -0.152 RESID 116 (A): H 8.094 8.094 7.807 0.287 RESID 117 (E): N 120.083 120.083 123.216 -3.133 RESID 117 (E): C 175.564 175.564 175.789 -0.225 RESID 117 (E): CA 56.602 56.602 54.803 1.799 RESID 117 (E): H 8.221 8.221 7.889 0.332 N HA C CA CB H RESID 3 (M): 2.164 -0.032 0.081 0.197 -0.475 0.526 RESID 4 (G): 2.449 ----- 0.010 0.821 ----- 0.425 RESID 5 (N): -3.623 0.003 -1.351 -1.356 -0.378 -0.397 RESID 6 (E): 1.081 0.080 -0.358 -1.384 -0.041 -0.136 RESID 7 (Y): 1.198 -0.057 0.595 0.464 0.522 -0.012 RESID 8 (K): -4.903 -0.462 -0.101 1.111 0.677 -0.323 RESID 9 (D): -1.287 0.049 0.066 -0.798 0.317 -0.270 RESID 10 (N): 2.672 -0.005 0.216 -0.182 -0.752 0.086 RESID 11 (A): -1.098 0.085 ----- 1.144 0.528 1.248 RESID 12 (Y): ----- -0.561 2.149 1.436 0.022 ----- RESID 13 (I): -4.889 0.043 0.030 0.936 0.199 0.438 RESID 14 (Y): -4.526 -0.311 -0.863 -0.618 0.309 0.062 RESID 15 (I): 0.698 -0.691 -1.959 0.468 -1.078 0.160 RESID 16 (G): 0.517 ----- -0.680 0.058 ----- 1.557 RESID 17 (N): -3.736 -0.032 -0.517 -1.173 0.216 -0.029 RESID 18 (L): -9.599 -0.501 2.290 0.655 -2.317 0.171 RESID 19 (N): 5.300 -0.420 1.535 0.821 -1.013 0.193 RESID 20 (R): 7.910 -0.487 -2.098 0.786 -0.500 0.322 RESID 21 (E): 0.537 -0.028 0.808 0.037 1.451 0.595 RESID 22 (L): -6.677 0.025 2.652 1.142 -0.382 0.004 RESID 23 (T): -3.110 -0.295 -0.384 0.067 0.511 0.804 RESID 24 (E): -0.931 -0.490 0.118 2.771 -1.379 0.568 RESID 25 (G): -3.877 ----- -0.607 0.037 ----- 0.640 RESID 26 (D): -0.277 0.067 -0.622 -0.103 0.998 0.226 RESID 27 (I): -1.253 0.146 0.454 0.828 -0.235 0.546 RESID 28 (L): -1.147 -0.215 1.526 0.517 -0.371 -0.083 RESID 29 (T): 3.600 -0.204 -0.050 0.848 -0.007 0.814 RESID 30 (V): -0.184 -0.067 0.135 0.267 2.045 0.298 RESID 31 (F): -6.293 -0.632 2.172 3.356 -0.137 1.027 RESID 32 (S): 4.773 0.846 -3.216 0.059 0.297 -0.189 RESID 33 (E): -4.387 -0.190 -0.861 -0.052 0.431 -0.831 RESID 34 (Y): -5.610 -0.015 -2.027 0.069 0.928 -0.859 RESID 35 (G): -1.322 ----- -3.390 -0.351 ----- -0.500 RESID 36 (V): 1.273 0.023 ----- 0.718 -0.924 0.975 RESID 37 (P): ----- -0.272 0.000 -0.136 0.062 ----- RESID 38 (V): -8.010 0.229 -0.277 0.978 -0.833 1.002 RESID 39 (D): -4.627 0.084 -0.327 -0.615 2.242 -0.712 RESID 40 (V): -2.875 0.204 -3.886 -0.240 -0.017 -0.647 RESID 41 (I): -5.742 0.033 1.267 1.359 ----- -0.394 RESID 42 (L): 0.249 -0.600 -1.222 0.091 -2.674 -0.503 RESID 43 (S): 1.517 -0.684 -0.087 1.239 -0.980 -0.606 RESID 44 (R): 0.874 -0.113 -0.753 -0.456 1.655 0.142 RESID 45 (D): -2.950 -0.417 1.158 -0.465 1.103 -0.271 RESID 46 (E): 0.556 -0.323 -1.157 1.124 -0.526 0.190 RESID 47 (N): -2.520 0.006 -0.480 -0.009 0.234 -0.019 RESID 48 (T): -3.642 0.014 0.424 -2.001 0.954 -0.435 RESID 49 (G): 0.713 ----- -0.512 0.978 ----- 0.441 RESID 50 (E): 0.486 -0.496 0.808 2.220 -0.376 -0.350 RESID 51 (S): 0.955 -0.752 1.148 1.125 0.005 0.123 RESID 52 (Q): -1.361 0.427 0.977 -2.417 0.802 0.089 RESID 53 (G): 1.394 ----- -1.752 2.169 ----- 1.261 RESID 54 (F): -8.730 0.077 -2.759 0.614 -0.272 -0.974 RESID 55 (A): -1.866 -0.067 -1.998 -1.228 ----- 0.584 RESID 56 (Y): -5.209 -0.078 0.819 -1.012 0.636 -0.358 RESID 57 (L): -2.313 -0.408 -2.291 1.137 1.283 0.126 RESID 58 (K): -1.695 -0.272 1.066 0.913 2.030 -0.959 RESID 59 (Y): 3.298 0.288 2.400 2.707 1.320 1.610 RESID 60 (E): -1.210 -0.626 -0.092 3.127 0.788 0.361 RESID 61 (D): -7.270 0.279 1.452 -2.225 1.158 -0.220 RESID 62 (Q): 3.140 -0.037 0.768 -0.274 -1.188 0.242 RESID 63 (R): 0.280 -0.063 0.626 -0.142 -0.572 0.867 RESID 64 (S): 2.055 -0.184 -1.800 0.707 -0.601 -1.140 RESID 65 (T): -2.852 -0.592 -1.245 0.526 -0.084 -0.290 RESID 66 (I): -2.418 -0.396 -0.673 -0.665 4.570 -0.398 RESID 67 (L): -3.721 0.048 1.102 -0.723 0.221 -1.260 RESID 68 (A): 0.637 -0.754 -0.655 0.708 0.682 0.055 RESID 69 (V): -0.597 -0.344 0.547 -0.344 -0.119 0.275 RESID 70 (D): 1.322 -0.207 1.516 0.807 -0.355 0.130 RESID 71 (N): -4.922 -0.104 -0.400 0.356 0.746 -0.256 RESID 72 (L): -2.717 0.165 0.704 -1.149 0.449 0.163 RESID 73 (N): 0.865 -0.524 0.628 1.393 0.917 -0.267 RESID 74 (G): 2.424 ----- -1.194 0.742 ----- 0.475 RESID 75 (F): 0.799 -0.142 0.491 0.249 0.854 -0.078 RESID 76 (K): -0.828 -0.291 -0.273 1.412 0.529 -0.100 RESID 77 (I): -3.975 0.147 1.310 -0.611 1.119 -0.947 RESID 78 (G): 1.659 ----- 0.706 1.848 ----- 0.704 RESID 79 (G): -0.185 ----- -1.102 0.366 ----- 0.675 RESID 80 (R): -3.071 0.008 -0.167 0.705 2.277 -0.442 RESID 81 (A): -0.462 -0.808 -0.254 0.483 -0.868 0.124 RESID 82 (L): -0.019 0.047 1.350 1.493 1.593 -0.118 RESID 83 (K): -2.698 ----- -0.590 -0.056 ----- -0.307 RESID 84 (I): 0.202 0.330 -1.080 0.756 1.976 -0.025 RESID 85 (D): -0.682 -0.161 -0.235 0.155 0.562 -0.024 RESID 86 (H): -1.950 ----- ----- 0.268 1.348 -0.031 RESID 87 (T): -2.963 -0.076 -1.341 0.330 -1.116 -0.409 RESID 88 (F): -2.422 -0.039 1.095 1.237 2.040 -0.079 RESID 89 (Y): -2.930 -0.210 -0.715 -0.309 -0.913 0.149 RESID 90 (R): 2.444 0.025 ----- -0.943 0.898 -0.649 RESID 91 (P): ----- -0.114 0.257 -0.359 0.963 ----- RESID 92 (K): -5.155 ----- ----- -0.598 ----- -0.202 RESID 93 (R): ----- ----- 1.746 0.091 ----- ----- RESID 94 (S): -2.586 -0.201 1.008 0.400 -0.419 0.008 RESID 95 (L): 2.540 0.021 -1.243 0.560 -0.167 -0.486 RESID 96 (Q): -1.779 -0.095 0.417 1.444 0.412 -0.143 RESID 97 (K): -3.687 0.033 0.088 0.587 0.111 0.325 RESID 98 (Y): 3.373 -0.046 -0.577 0.039 -1.421 -0.040 RESID 99 (Y): 0.351 0.785 2.280 -1.690 -0.426 1.111 RESID 100 (E): 0.277 -0.030 -0.247 0.664 0.521 -0.340 RESID 101 (A): 0.725 0.225 1.672 -0.320 0.255 0.242 RESID 102 (V): 1.581 0.254 -0.797 0.748 0.155 0.431 RESID 103 (K): 0.012 -0.065 -0.264 -0.290 -0.177 0.398 RESID 104 (E): -1.818 -0.183 -1.197 -0.099 0.459 -0.162 RESID 105 (E): -1.147 -0.326 -0.500 -0.379 0.399 -0.436 RESID 106 (L): -3.523 0.073 -0.263 -1.527 -1.056 -0.237 RESID 107 (D): 1.147 0.208 -1.446 -2.484 -0.238 -0.143 RESID 108 (R): 2.758 -0.060 -1.015 -1.331 -0.035 0.091 RESID 109 (D): 1.351 0.036 -1.448 -1.681 -0.132 0.284 RESID 110 (I): 1.688 0.250 -0.683 -1.764 -0.291 -0.032 RESID 111 (V): 8.809 0.432 1.032 -1.514 1.591 0.194 RESID 112 (S): 1.442 -0.211 0.834 0.443 0.122 0.068 RESID 113 (K): -3.394 0.078 0.532 -1.312 -0.168 -0.499 RESID 114 (N): 5.352 ----- 1.056 1.131 ----- 0.332 RESID 115 (N): 2.889 ----- 0.006 -0.186 ----- -0.309 RESID 116 (A): 0.225 -0.102 0.666 0.389 -0.152 0.287 RESID 117 (E): -3.133 ----- -0.225 1.799 ----- 0.332 DATA CS_STAT_INFO N RMS: 3.345 ppm Count: 111 Average Difference: 0.899 +/- 3.237 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 118 Average Difference: 0.067 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.246 ppm Count: 111 Average Difference: 0.095 +/- 1.248 ppm DATA CS_STAT_INFO CA RMS: 1.119 ppm Count: 116 Average Difference: -0.205 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 1.048 ppm Count: 99 Average Difference: -0.237 +/- 1.027 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 111 Average Difference: -0.051 +/- 0.539 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.286 4.286 4.352 -0.066 RESID 2 (A): C 177.853 177.853 178.948 -1.095 RESID 2 (A): CA 52.661 52.661 53.362 -0.701 RESID 2 (A): CB 19.308 19.308 18.805 0.503 RESID 3 (M): N 119.404 119.404 117.199 2.205 RESID 3 (M): HA 4.435 4.435 4.317 0.118 RESID 3 (M): C 176.731 176.731 177.203 -0.472 RESID 3 (M): CA 55.503 55.503 55.472 0.030 RESID 3 (M): CB 32.795 32.795 32.141 0.654 RESID 3 (M): H 8.530 8.530 7.879 0.651 RESID 4 (G): N 109.968 109.968 107.437 2.531 RESID 4 (G): C 174.057 174.057 174.977 -0.920 RESID 4 (G): CA 45.363 45.363 45.121 0.242 RESID 4 (G): H 8.414 8.414 8.297 0.117 RESID 5 (N): N 118.659 118.659 118.863 -0.204 RESID 5 (N): HA 4.606 4.606 4.647 -0.041 RESID 5 (N): C 175.443 175.443 176.655 -1.212 RESID 5 (N): CA 53.530 53.530 54.915 -1.385 RESID 5 (N): CB 38.876 38.876 38.589 0.287 RESID 5 (N): H 8.326 8.326 8.862 -0.536 RESID 6 (E): N 120.909 120.909 118.078 2.831 RESID 6 (E): HA 4.097 4.097 3.900 0.197 RESID 6 (E): C 176.261 176.261 175.123 1.138 RESID 6 (E): CA 57.171 57.171 55.845 1.326 RESID 6 (E): CB 29.715 29.715 29.697 0.018 RESID 6 (E): H 8.633 8.633 8.064 0.569 RESID 7 (Y): N 120.283 120.283 114.847 5.436 RESID 7 (Y): HA 4.440 4.440 4.154 0.286 RESID 7 (Y): C 175.789 175.789 174.446 1.343 RESID 7 (Y): CA 58.061 58.061 57.681 0.380 RESID 7 (Y): CB 38.193 38.193 35.554 2.639 RESID 7 (Y): H 8.069 8.069 7.831 0.238 RESID 8 (K): N 121.780 121.780 124.962 -3.182 RESID 8 (K): HA 4.107 4.107 4.537 -0.430 RESID 8 (K): C 175.970 175.970 176.204 -0.234 RESID 8 (K): CA 56.550 56.550 55.171 1.379 RESID 8 (K): CB 33.141 33.141 33.530 -0.389 RESID 8 (K): H 7.868 7.868 8.091 -0.223 RESID 9 (D): N 119.825 119.825 125.418 -5.593 RESID 9 (D): HA 4.577 4.577 4.367 0.210 RESID 9 (D): C 175.979 175.979 176.425 -0.446 RESID 9 (D): CA 54.608 54.608 55.321 -0.713 RESID 9 (D): CB 41.455 41.455 41.328 0.127 RESID 9 (D): H 8.164 8.164 8.877 -0.713 RESID 10 (N): N 119.410 119.410 114.773 4.637 RESID 10 (N): HA 4.935 4.935 5.062 -0.127 RESID 10 (N): C 174.654 174.654 174.575 0.079 RESID 10 (N): CA 52.792 52.792 52.916 -0.124 RESID 10 (N): CB 38.554 38.554 37.456 1.098 RESID 10 (N): H 8.284 8.284 8.088 0.196 RESID 11 (A): N 122.716 122.716 123.604 -0.888 RESID 11 (A): HA 4.521 4.521 4.340 0.181 RESID 11 (A): CA 53.148 53.148 51.747 1.401 RESID 11 (A): CB 19.223 19.223 18.329 0.894 RESID 11 (A): H 8.260 8.260 7.225 1.035 RESID 12 (Y): HA 4.943 4.943 5.548 -0.605 RESID 12 (Y): C 177.075 177.075 175.153 1.922 RESID 12 (Y): CA 57.314 57.314 56.235 1.079 RESID 12 (Y): CB 42.614 42.614 42.850 -0.236 RESID 13 (I): N 114.211 114.211 117.417 -3.206 RESID 13 (I): HA 4.981 4.981 5.118 -0.137 RESID 13 (I): C 174.500 174.500 174.440 0.060 RESID 13 (I): CA 60.380 60.380 59.058 1.322 RESID 13 (I): CB 39.792 39.792 41.128 -1.336 RESID 13 (I): H 9.358 9.358 9.034 0.324 RESID 14 (Y): N 124.891 124.891 127.208 -2.317 RESID 14 (Y): HA 4.579 4.579 5.174 -0.595 RESID 14 (Y): C 173.192 173.192 174.342 -1.150 RESID 14 (Y): CA 56.202 56.202 57.051 -0.849 RESID 14 (Y): CB 40.163 40.163 40.581 -0.418 RESID 14 (Y): H 9.163 9.163 9.045 0.118 RESID 15 (I): N 127.801 127.801 126.937 0.864 RESID 15 (I): HA 4.210 4.210 4.849 -0.639 RESID 15 (I): C 173.823 173.823 175.706 -1.883 RESID 15 (I): CA 59.616 59.616 59.610 0.006 RESID 15 (I): CB 39.735 39.735 40.299 -0.564 RESID 15 (I): H 8.569 8.569 8.422 0.147 RESID 16 (G): N 112.441 112.441 113.092 -0.651 RESID 16 (G): C 173.159 173.159 173.829 -0.670 RESID 16 (G): CA 43.244 43.244 43.782 -0.538 RESID 16 (G): H 9.354 9.354 8.382 0.972 RESID 17 (N): N 114.797 114.797 118.672 -3.875 RESID 17 (N): HA 4.347 4.347 4.710 -0.363 RESID 17 (N): C 174.834 174.834 174.957 -0.123 RESID 17 (N): CA 53.214 53.214 54.225 -1.011 RESID 17 (N): CB 37.826 37.826 38.435 -0.609 RESID 17 (N): H 8.552 8.552 8.459 0.093 RESID 18 (L): N 114.526 114.526 125.304 -10.778 RESID 18 (L): HA 3.994 3.994 4.589 -0.595 RESID 18 (L): C 177.948 177.948 175.734 2.214 RESID 18 (L): CA 53.772 53.772 53.260 0.512 RESID 18 (L): CB 42.385 42.385 45.364 -2.979 RESID 18 (L): H 7.743 7.743 7.483 0.260 RESID 19 (N): N 122.718 122.718 118.433 4.285 RESID 19 (N): HA 4.302 4.302 4.672 -0.370 RESID 19 (N): C 178.040 178.040 176.912 1.128 RESID 19 (N): CA 54.421 54.421 53.986 0.435 RESID 19 (N): CB 38.580 38.580 39.195 -0.615 RESID 19 (N): H 8.758 8.758 8.548 0.210 RESID 20 (R): N 128.821 128.821 121.985 6.836 RESID 20 (R): HA 3.790 3.790 4.013 -0.223 RESID 20 (R): C 175.566 175.566 176.788 -1.222 RESID 20 (R): CA 58.775 58.775 59.040 -0.265 RESID 20 (R): CB 29.642 29.642 30.436 -0.794 RESID 20 (R): H 8.997 8.997 8.774 0.223 RESID 21 (E): N 117.438 117.438 116.130 1.308 RESID 21 (E): HA 4.214 4.214 4.248 -0.034 RESID 21 (E): C 177.076 177.076 176.272 0.804 RESID 21 (E): CA 56.677 56.677 56.430 0.247 RESID 21 (E): CB 30.451 30.451 28.971 1.480 RESID 21 (E): H 9.043 9.043 8.444 0.599 RESID 22 (L): N 116.311 116.311 122.798 -6.487 RESID 22 (L): HA 4.491 4.491 4.410 0.081 RESID 22 (L): C 178.389 178.389 175.911 2.478 RESID 22 (L): CA 55.496 55.496 54.323 1.173 RESID 22 (L): CB 42.148 42.148 42.390 -0.242 RESID 22 (L): H 7.183 7.183 7.188 -0.005 RESID 23 (T): N 113.850 113.850 115.262 -1.412 RESID 23 (T): HA 4.289 4.289 4.627 -0.338 RESID 23 (T): C 175.229 175.229 175.763 -0.534 RESID 23 (T): CA 59.895 59.895 59.632 0.263 RESID 23 (T): CB 71.989 71.989 71.289 0.700 RESID 23 (T): H 8.743 8.743 7.712 1.031 RESID 24 (E): N 119.724 119.724 120.900 -1.176 RESID 24 (E): HA 3.591 3.591 4.101 -0.510 RESID 24 (E): C 178.597 178.597 178.623 -0.026 RESID 24 (E): CA 63.490 63.490 60.025 3.465 RESID 24 (E): CB 27.433 27.433 29.226 -1.793 RESID 24 (E): H 9.641 9.641 9.051 0.590 RESID 25 (G): N 104.430 104.430 108.663 -4.233 RESID 25 (G): C 175.425 175.425 175.969 -0.544 RESID 25 (G): CA 47.334 47.334 46.966 0.368 RESID 25 (G): H 8.423 8.423 7.716 0.707 RESID 26 (D): N 123.128 123.128 122.932 0.196 RESID 26 (D): HA 4.530 4.530 4.488 0.042 RESID 26 (D): C 177.878 177.878 178.590 -0.712 RESID 26 (D): CA 57.429 57.429 57.583 -0.154 RESID 26 (D): CB 41.612 41.612 40.672 0.940 RESID 26 (D): H 7.859 7.859 7.597 0.262 RESID 27 (I): N 118.864 118.864 120.440 -1.576 RESID 27 (I): HA 3.534 3.534 3.661 -0.127 RESID 27 (I): C 178.225 178.225 178.005 0.220 RESID 27 (I): CA 65.627 65.627 65.218 0.409 RESID 27 (I): CB 37.614 37.614 38.049 -0.435 RESID 27 (I): H 8.055 8.055 7.677 0.378 RESID 28 (L): N 119.416 119.416 120.818 -1.402 RESID 28 (L): HA 3.861 3.861 4.241 -0.380 RESID 28 (L): C 179.884 179.884 179.018 0.866 RESID 28 (L): CA 58.758 58.758 58.288 0.470 RESID 28 (L): CB 41.137 41.137 41.568 -0.431 RESID 28 (L): H 8.423 8.423 8.381 0.042 RESID 29 (T): N 119.586 119.586 116.411 3.175 RESID 29 (T): HA 3.790 3.790 3.934 -0.144 RESID 29 (T): C 176.530 176.530 176.280 0.250 RESID 29 (T): CA 67.322 67.322 66.631 0.691 RESID 29 (T): CB 68.372 68.372 68.417 -0.045 RESID 29 (T): H 8.552 8.552 8.130 0.422 RESID 30 (V): N 119.948 119.948 119.561 0.387 RESID 30 (V): HA 3.601 3.601 3.604 -0.003 RESID 30 (V): C 178.670 178.670 178.241 0.429 RESID 30 (V): CA 66.081 66.081 66.037 0.045 RESID 30 (V): CB 32.993 32.993 31.223 1.770 RESID 30 (V): H 7.959 7.959 8.280 -0.321 RESID 31 (F): N 113.636 113.636 118.619 -4.983 RESID 31 (F): HA 4.006 4.006 4.462 -0.456 RESID 31 (F): C 180.133 180.133 177.580 2.553 RESID 31 (F): CA 62.266 62.266 60.273 1.994 RESID 31 (F): CB 37.711 37.711 37.761 -0.050 RESID 31 (F): H 8.726 8.726 7.968 0.758 RESID 32 (S): N 119.746 119.746 114.965 4.781 RESID 32 (S): HA 5.107 5.107 4.269 0.838 RESID 32 (S): C 173.450 173.450 175.624 -2.174 RESID 32 (S): CA 61.440 61.440 61.005 0.435 RESID 32 (S): CB 62.690 62.690 62.467 0.223 RESID 32 (S): H 8.564 8.564 7.872 0.692 RESID 33 (E): N 118.689 118.689 120.019 -1.330 RESID 33 (E): HA 3.854 3.854 3.923 -0.069 RESID 33 (E): C 176.471 176.471 177.402 -0.931 RESID 33 (E): CA 57.997 57.997 58.383 -0.386 RESID 33 (E): CB 29.503 29.503 29.102 0.401 RESID 33 (E): H 6.733 6.733 7.541 -0.808 RESID 34 (Y): N 111.313 111.313 116.354 -5.041 RESID 34 (Y): HA 4.469 4.469 4.591 -0.122 RESID 34 (Y): C 174.351 174.351 176.337 -1.986 RESID 34 (Y): CA 57.940 57.940 57.456 0.484 RESID 34 (Y): CB 39.557 39.557 38.918 0.639 RESID 34 (Y): H 6.662 6.662 7.083 -0.421 RESID 35 (G): N 106.055 106.055 108.572 -2.517 RESID 35 (G): C 170.709 170.709 173.917 -3.208 RESID 35 (G): CA 45.230 45.230 45.299 -0.069 RESID 35 (G): H 7.302 7.302 7.518 -0.216 RESID 36 (V): N 121.596 121.596 121.268 0.328 RESID 36 (V): HA 4.492 4.492 4.291 0.201 RESID 36 (V): CA 59.912 59.912 59.198 0.714 RESID 36 (V): CB 33.632 33.632 32.804 0.828 RESID 36 (V): H 8.595 8.595 7.449 1.146 RESID 37 (P): HA 4.499 4.499 4.685 -0.186 RESID 37 (P): C 176.150 176.150 175.414 0.736 RESID 37 (P): CA 62.320 62.320 61.956 0.364 RESID 37 (P): CB 31.945 31.945 31.406 0.539 RESID 38 (V): N 114.135 114.135 119.213 -5.078 RESID 38 (V): HA 4.436 4.436 4.190 0.246 RESID 38 (V): C 175.124 175.124 175.637 -0.513 RESID 38 (V): CA 60.488 60.488 60.462 0.026 RESID 38 (V): CB 32.560 32.560 33.000 -0.440 RESID 38 (V): H 9.006 9.006 7.433 1.573 RESID 39 (D): N 118.095 118.095 121.885 -3.790 RESID 39 (D): HA 4.626 4.626 4.634 -0.008 RESID 39 (D): C 174.577 174.577 174.900 -0.323 RESID 39 (D): CA 54.706 54.706 54.626 0.080 RESID 39 (D): CB 43.495 43.495 41.901 1.595 RESID 39 (D): H 7.454 7.454 8.202 -0.748 RESID 40 (V): N 121.566 121.566 121.580 -0.014 RESID 40 (V): HA 4.897 4.897 4.792 0.105 RESID 40 (V): C 170.928 170.928 174.670 -3.742 RESID 40 (V): CA 60.729 60.729 60.865 -0.136 RESID 40 (V): CB 34.373 34.373 35.076 -0.703 RESID 40 (V): H 7.576 7.576 8.298 -0.722 RESID 41 (I): N 125.247 125.247 129.131 -3.884 RESID 41 (I): HA 4.752 4.752 4.796 -0.044 RESID 41 (I): C 175.440 175.440 173.851 1.589 RESID 41 (I): CA 61.609 61.609 60.452 1.157 RESID 41 (I): H 8.929 8.929 9.437 -0.508 RESID 42 (L): N 128.791 128.791 128.791 0.000 RESID 42 (L): HA 4.387 4.387 4.726 -0.339 RESID 42 (L): C 174.979 174.979 175.891 -0.912 RESID 42 (L): CA 53.345 53.345 52.944 0.402 RESID 42 (L): CB 43.298 43.298 45.782 -2.484 RESID 42 (L): H 8.309 8.309 8.439 -0.130 RESID 43 (S): N 122.753 122.753 119.645 3.108 RESID 43 (S): HA 3.821 3.821 4.181 -0.360 RESID 43 (S): C 173.870 173.870 173.515 0.355 RESID 43 (S): CA 59.707 59.707 58.202 1.506 RESID 43 (S): CB 62.714 62.714 62.330 0.384 RESID 43 (S): H 8.317 8.317 8.104 0.213 RESID 44 (R): N 128.068 128.068 125.837 2.231 RESID 44 (R): HA 4.763 4.763 4.991 -0.228 RESID 44 (R): C 175.094 175.094 175.779 -0.685 RESID 44 (R): CA 54.100 54.100 53.536 0.564 RESID 44 (R): CB 34.218 34.218 31.995 2.223 RESID 44 (R): H 8.152 8.152 7.929 0.223 RESID 45 (D): N 123.595 123.595 124.039 -0.444 RESID 45 (D): HA 4.172 4.172 4.552 -0.380 RESID 45 (D): C 177.467 177.467 176.573 0.894 RESID 45 (D): CA 54.898 54.898 54.206 0.692 RESID 45 (D): CB 43.568 43.568 43.310 0.258 RESID 45 (D): H 8.628 8.628 8.611 0.017 RESID 46 (E): N 125.161 125.161 124.505 0.656 RESID 46 (E): HA 3.843 3.843 4.194 -0.351 RESID 46 (E): C 175.690 175.690 176.704 -1.014 RESID 46 (E): CA 58.861 58.861 58.396 0.465 RESID 46 (E): CB 29.636 29.636 29.734 -0.098 RESID 46 (E): H 9.013 9.013 8.895 0.118 RESID 47 (N): N 115.135 115.135 116.888 -1.753 RESID 47 (N): HA 4.842 4.842 4.785 0.057 RESID 47 (N): C 176.655 176.655 177.050 -0.395 RESID 47 (N): CA 54.897 54.897 54.605 0.292 RESID 47 (N): CB 40.141 40.141 39.621 0.520 RESID 47 (N): H 8.926 8.926 8.750 0.176 RESID 48 (T): N 107.544 107.544 112.905 -5.361 RESID 48 (T): HA 4.400 4.400 4.423 -0.023 RESID 48 (T): C 176.484 176.484 175.431 1.053 RESID 48 (T): CA 61.513 61.513 62.590 -1.077 RESID 48 (T): CB 71.189 71.189 69.590 1.599 RESID 48 (T): H 8.455 8.455 8.780 -0.325 RESID 49 (G): N 111.753 111.753 109.624 2.129 RESID 49 (G): C 173.167 173.167 173.519 -0.352 RESID 49 (G): CA 45.628 45.628 45.366 0.262 RESID 49 (G): H 8.607 8.607 7.849 0.758 RESID 50 (E): N 119.978 119.978 118.005 1.973 RESID 50 (E): HA 4.071 4.071 4.532 -0.461 RESID 50 (E): C 176.629 176.629 176.127 0.502 RESID 50 (E): CA 56.500 56.500 54.421 2.079 RESID 50 (E): CB 30.927 30.927 31.250 -0.323 RESID 50 (E): H 7.796 7.796 7.961 -0.165 RESID 51 (S): N 115.672 115.672 115.067 0.605 RESID 51 (S): HA 4.205 4.205 4.995 -0.790 RESID 51 (S): C 176.532 176.532 175.277 1.255 RESID 51 (S): CA 58.320 58.320 58.797 -0.477 RESID 51 (S): CB 64.596 64.596 63.753 0.843 RESID 51 (S): H 8.889 8.889 8.795 0.094 RESID 52 (Q): N 123.139 123.139 123.710 -0.571 RESID 52 (Q): HA 4.421 4.421 4.378 0.043 RESID 52 (Q): C 177.396 177.396 177.051 0.345 RESID 52 (Q): CA 55.051 55.051 56.180 -1.129 RESID 52 (Q): CB 29.874 29.874 29.511 0.363 RESID 52 (Q): H 9.078 9.078 8.498 0.580 RESID 53 (G): N 105.904 105.904 106.151 -0.247 RESID 53 (G): C 172.046 172.046 173.004 -0.958 RESID 53 (G): CA 46.550 46.550 44.892 1.659 RESID 53 (G): H 8.851 8.851 7.884 0.967 RESID 54 (F): N 111.888 111.888 113.759 -1.871 RESID 54 (F): HA 5.253 5.253 5.018 0.235 RESID 54 (F): C 171.570 171.570 172.465 -0.895 RESID 54 (F): CA 55.592 55.592 55.115 0.477 RESID 54 (F): CB 40.806 40.806 40.507 0.299 RESID 54 (F): H 6.827 6.827 7.307 -0.480 RESID 55 (A): N 121.888 121.888 120.928 0.960 RESID 55 (A): HA 5.032 5.032 4.691 0.341 RESID 55 (A): C 172.957 172.957 174.361 -1.404 RESID 55 (A): CA 49.477 49.477 50.850 -1.373 RESID 55 (A): H 8.927 8.927 8.106 0.821 RESID 56 (Y): N 115.049 115.049 116.233 -1.184 RESID 56 (Y): HA 5.602 5.602 5.808 -0.206 RESID 56 (Y): C 175.162 175.162 174.341 0.821 RESID 56 (Y): CA 55.444 55.444 56.534 -1.090 RESID 56 (Y): CB 42.189 42.189 42.271 -0.082 RESID 56 (Y): H 9.020 9.020 9.046 -0.026 RESID 57 (L): N 122.745 122.745 123.661 -0.916 RESID 57 (L): HA 4.713 4.713 4.987 -0.274 RESID 57 (L): C 172.371 172.371 174.767 -2.396 RESID 57 (L): CA 54.712 54.712 53.916 0.797 RESID 57 (L): CB 46.754 46.754 46.214 0.540 RESID 57 (L): H 8.706 8.706 8.938 -0.232 RESID 58 (K): N 125.469 125.469 127.185 -1.716 RESID 58 (K): HA 4.467 4.467 4.795 -0.328 RESID 58 (K): C 175.152 175.152 174.171 0.981 RESID 58 (K): CA 54.494 54.494 54.369 0.125 RESID 58 (K): CB 36.479 36.479 34.555 1.924 RESID 58 (K): H 7.948 7.948 9.000 -1.052 RESID 59 (Y): N 126.261 126.261 121.445 4.816 RESID 59 (Y): HA 5.003 5.003 4.657 0.346 RESID 59 (Y): C 176.020 176.020 174.184 1.836 RESID 59 (Y): CA 57.992 57.992 55.074 2.918 RESID 59 (Y): CB 41.715 41.715 40.714 1.001 RESID 59 (Y): H 8.957 8.957 7.870 1.087 RESID 60 (E): N 120.342 120.342 123.520 -3.178 RESID 60 (E): HA 3.839 3.839 4.442 -0.604 RESID 60 (E): C 175.346 175.346 175.598 -0.252 RESID 60 (E): CA 59.057 59.057 55.740 3.317 RESID 60 (E): CB 30.653 30.653 30.047 0.605 RESID 60 (E): H 8.845 8.845 8.634 0.211 RESID 61 (D): N 116.193 116.193 125.917 -9.724 RESID 61 (D): HA 4.915 4.915 4.714 0.201 RESID 61 (D): C 176.659 176.659 175.493 1.166 RESID 61 (D): CA 51.856 51.856 54.682 -2.826 RESID 61 (D): CB 43.726 43.726 42.452 1.274 RESID 61 (D): H 7.922 7.922 8.215 -0.293 RESID 62 (Q): N 125.812 125.812 125.600 0.212 RESID 62 (Q): HA 4.221 4.221 4.241 -0.020 RESID 62 (Q): C 178.430 178.430 176.799 1.631 RESID 62 (Q): CA 58.449 58.449 57.650 0.799 RESID 62 (Q): CB 28.076 28.076 29.238 -1.162 RESID 62 (Q): H 8.964 8.964 8.812 0.152 RESID 63 (R): N 120.943 120.943 119.542 1.401 RESID 63 (R): HA 3.979 3.979 4.318 -0.339 RESID 63 (R): C 179.350 179.350 178.337 1.013 RESID 63 (R): CA 59.398 59.398 58.297 1.101 RESID 63 (R): CB 29.466 29.466 29.727 -0.262 RESID 63 (R): H 8.965 8.965 8.490 0.475 RESID 64 (S): N 115.358 115.358 114.525 0.833 RESID 64 (S): HA 3.898 3.898 4.344 -0.446 RESID 64 (S): C 174.444 174.444 176.324 -1.880 RESID 64 (S): CA 62.459 62.459 61.490 0.969 RESID 64 (S): CB 62.040 62.040 62.321 -0.281 RESID 64 (S): H 8.065 8.065 8.918 -0.853 RESID 65 (T): N 113.614 113.614 117.276 -3.662 RESID 65 (T): HA 3.751 3.751 4.440 -0.689 RESID 65 (T): C 175.357 175.357 176.629 -1.272 RESID 65 (T): CA 66.292 66.292 65.704 0.588 RESID 65 (T): CB 68.457 68.457 68.206 0.251 RESID 65 (T): H 7.484 7.484 7.774 -0.290 RESID 66 (I): N 120.736 120.736 122.198 -1.462 RESID 66 (I): HA 3.653 3.653 3.975 -0.322 RESID 66 (I): C 177.518 177.518 177.625 -0.107 RESID 66 (I): CA 64.014 64.014 64.585 -0.571 RESID 66 (I): CB 42.194 42.194 37.366 4.828 RESID 66 (I): H 6.976 6.976 7.607 -0.631 RESID 67 (L): N 117.584 117.584 121.649 -4.065 RESID 67 (L): HA 3.921 3.921 3.903 0.018 RESID 67 (L): C 179.650 179.650 178.223 1.427 RESID 67 (L): CA 57.452 57.452 58.277 -0.825 RESID 67 (L): CB 42.172 42.172 41.320 0.852 RESID 67 (L): H 7.006 7.006 7.747 -0.741 RESID 68 (A): N 121.025 121.025 120.562 0.463 RESID 68 (A): HA 3.285 3.285 3.380 -0.095 RESID 68 (A): C 179.216 179.216 179.793 -0.577 RESID 68 (A): CA 55.564 55.564 54.813 0.751 RESID 68 (A): CB 18.852 18.852 17.814 1.038 RESID 68 (A): H 8.121 8.121 8.108 0.013 RESID 69 (V): N 117.799 117.799 119.052 -1.253 RESID 69 (V): HA 3.243 3.243 3.515 -0.272 RESID 69 (V): C 178.541 178.541 177.848 0.693 RESID 69 (V): CA 67.237 67.237 67.215 0.022 RESID 69 (V): CB 31.679 31.679 31.737 -0.058 RESID 69 (V): H 8.012 8.012 7.769 0.243 RESID 70 (D): N 117.013 117.013 117.649 -0.636 RESID 70 (D): HA 4.339 4.339 4.403 -0.064 RESID 70 (D): C 178.330 178.330 177.400 0.930 RESID 70 (D): CA 57.131 57.131 57.194 -0.063 RESID 70 (D): CB 40.465 40.465 40.542 -0.077 RESID 70 (D): H 8.216 8.216 8.239 -0.023 RESID 71 (N): N 112.777 112.777 117.098 -4.321 RESID 71 (N): HA 4.587 4.587 4.590 -0.003 RESID 71 (N): C 176.314 176.314 176.984 -0.670 RESID 71 (N): CA 55.474 55.474 55.370 0.104 RESID 71 (N): CB 40.592 40.592 39.312 1.280 RESID 71 (N): H 7.582 7.582 8.052 -0.470 RESID 72 (L): N 116.551 116.551 118.500 -1.949 RESID 72 (L): HA 4.494 4.494 4.318 0.176 RESID 72 (L): C 177.500 177.500 177.063 0.437 RESID 72 (L): CA 54.590 54.590 55.689 -1.099 RESID 72 (L): CB 42.862 42.862 42.613 0.249 RESID 72 (L): H 8.201 8.201 7.859 0.342 RESID 73 (N): N 118.974 118.974 118.370 0.604 RESID 73 (N): HA 4.392 4.392 4.705 -0.313 RESID 73 (N): C 177.151 177.151 176.656 0.495 RESID 73 (N): CA 56.276 56.276 54.971 1.306 RESID 73 (N): CB 38.853 38.853 37.960 0.893 RESID 73 (N): H 7.406 7.406 8.228 -0.822 RESID 74 (G): N 116.478 116.478 114.275 2.203 RESID 74 (G): C 172.756 172.756 173.994 -1.238 RESID 74 (G): CA 45.662 45.662 45.072 0.590 RESID 74 (G): H 9.106 9.106 9.001 0.105 RESID 75 (F): N 123.853 123.853 122.830 1.023 RESID 75 (F): HA 4.328 4.328 4.472 -0.144 RESID 75 (F): C 175.065 175.065 174.775 0.290 RESID 75 (F): CA 58.371 58.371 57.899 0.472 RESID 75 (F): CB 40.947 40.947 40.098 0.849 RESID 75 (F): H 8.074 8.074 8.166 -0.092 RESID 76 (K): N 126.700 126.700 127.421 -0.721 RESID 76 (K): HA 4.536 4.536 4.383 0.153 RESID 76 (K): C 175.395 175.395 175.542 -0.147 RESID 76 (K): CA 56.227 56.227 55.618 0.609 RESID 76 (K): CB 32.969 32.969 32.128 0.841 RESID 76 (K): H 7.766 7.766 8.013 -0.247 RESID 77 (I): N 120.686 120.686 125.604 -4.918 RESID 77 (I): HA 4.231 4.231 4.170 0.061 RESID 77 (I): C 177.605 177.605 176.514 1.091 RESID 77 (I): CA 59.981 59.981 59.940 0.042 RESID 77 (I): CB 40.409 40.409 38.110 2.299 RESID 77 (I): H 8.005 8.005 8.925 -0.920 RESID 78 (G): N 118.352 118.352 115.926 2.426 RESID 78 (G): C 175.639 175.639 175.361 0.278 RESID 78 (G): CA 47.227 47.227 45.537 1.690 RESID 78 (G): H 9.800 9.800 9.083 0.717 RESID 79 (G): N 104.167 104.167 102.988 1.179 RESID 79 (G): C 173.371 173.371 173.946 -0.575 RESID 79 (G): CA 45.037 45.037 44.793 0.244 RESID 79 (G): H 8.795 8.795 8.198 0.597 RESID 80 (R): N 119.090 119.090 121.716 -2.626 RESID 80 (R): HA 4.590 4.590 4.709 -0.119 RESID 80 (R): C 174.563 174.563 174.717 -0.154 RESID 80 (R): CA 54.615 54.615 53.792 0.823 RESID 80 (R): CB 33.487 33.487 31.717 1.770 RESID 80 (R): H 7.281 7.281 7.615 -0.334 RESID 81 (A): N 126.039 126.039 127.574 -1.535 RESID 81 (A): HA 4.216 4.216 4.902 -0.686 RESID 81 (A): C 177.149 177.149 177.150 -0.001 RESID 81 (A): CA 51.081 51.081 51.098 -0.017 RESID 81 (A): CB 19.226 19.226 19.632 -0.406 RESID 81 (A): H 8.651 8.651 8.523 0.128 RESID 82 (L): N 125.451 125.451 125.172 0.279 RESID 82 (L): HA 4.390 4.390 4.288 0.102 RESID 82 (L): C 177.498 177.498 176.805 0.693 RESID 82 (L): CA 56.065 56.065 55.071 0.994 RESID 82 (L): CB 43.267 43.267 42.557 0.710 RESID 82 (L): H 8.805 8.805 8.715 0.090 RESID 83 (K): N 123.253 123.253 125.397 -2.144 RESID 83 (K): C 174.892 174.892 175.046 -0.154 RESID 83 (K): CA 54.892 54.892 54.338 0.554 RESID 83 (K): H 7.768 7.768 8.570 -0.802 RESID 84 (I): N 125.577 125.577 126.284 -0.707 RESID 84 (I): HA 5.581 5.581 5.372 0.209 RESID 84 (I): C 174.901 174.901 176.115 -1.214 RESID 84 (I): CA 58.803 58.803 58.303 0.500 RESID 84 (I): CB 40.306 40.306 39.240 1.066 RESID 84 (I): H 8.616 8.616 8.583 0.033 RESID 85 (D): N 125.373 125.373 125.539 -0.166 RESID 85 (D): HA 4.909 4.909 5.126 -0.217 RESID 85 (D): C 174.826 174.826 174.557 0.269 RESID 85 (D): CA 52.372 52.372 52.594 -0.222 RESID 85 (D): CB 45.290 45.290 44.637 0.653 RESID 85 (D): H 8.907 8.907 8.812 0.095 RESID 86 (H): N 121.396 121.396 119.954 1.442 RESID 86 (H): CA 57.540 57.540 56.117 1.423 RESID 86 (H): CB 30.985 30.985 31.378 -0.393 RESID 86 (H): H 8.970 8.970 8.804 0.166 RESID 87 (T): N 116.761 116.761 117.910 -1.149 RESID 87 (T): HA 4.652 4.652 4.622 0.030 RESID 87 (T): C 171.272 171.272 173.007 -1.735 RESID 87 (T): CA 60.710 60.710 61.138 -0.428 RESID 87 (T): CB 69.764 69.764 70.657 -0.893 RESID 87 (T): H 8.557 8.557 8.555 0.002 RESID 88 (F): N 120.343 120.343 126.296 -5.953 RESID 88 (F): HA 5.273 5.273 4.886 0.387 RESID 88 (F): C 174.288 174.288 173.217 1.071 RESID 88 (F): CA 55.959 55.959 56.480 -0.520 RESID 88 (F): CB 41.079 41.079 40.596 0.483 RESID 88 (F): H 8.114 8.114 8.517 -0.403 RESID 89 (Y): N 123.043 123.043 128.462 -5.419 RESID 89 (Y): HA 4.026 4.026 4.099 -0.073 RESID 89 (Y): C 173.155 173.155 173.069 0.086 RESID 89 (Y): CA 57.493 57.493 56.219 1.274 RESID 89 (Y): CB 39.829 39.829 39.961 -0.132 RESID 89 (Y): H 8.176 8.176 7.644 0.532 RESID 90 (R): N 129.004 129.004 126.968 2.036 RESID 90 (R): HA 4.398 4.398 4.285 0.113 RESID 90 (R): CA 51.548 51.548 51.545 0.003 RESID 90 (R): CB 30.882 30.882 29.809 1.073 RESID 90 (R): H 7.078 7.078 7.471 -0.393 RESID 91 (P): HA 4.155 4.155 4.280 -0.125 RESID 91 (P): C 176.340 176.340 176.599 -0.259 RESID 91 (P): CA 62.454 62.454 62.349 0.104 RESID 91 (P): CB 33.072 33.072 31.739 1.333 RESID 92 (K): N 119.682 119.682 122.766 -3.084 RESID 92 (K): CA 54.711 54.711 54.541 0.170 RESID 92 (K): H 8.644 8.644 8.516 0.128 RESID 93 (R): C 178.899 178.899 177.614 1.285 RESID 93 (R): CA 59.125 59.125 59.459 -0.334 RESID 94 (S): N 112.166 112.166 114.791 -2.625 RESID 94 (S): HA 4.176 4.176 4.318 -0.142 RESID 94 (S): C 175.776 175.776 175.249 0.527 RESID 94 (S): CA 60.031 60.031 60.257 -0.226 RESID 94 (S): CB 62.152 62.152 62.771 -0.619 RESID 94 (S): H 8.299 8.299 8.294 0.005 RESID 95 (L): N 122.179 122.179 119.974 2.205 RESID 95 (L): HA 4.651 4.651 4.513 0.138 RESID 95 (L): C 175.381 175.381 176.543 -1.162 RESID 95 (L): CA 53.934 53.934 53.413 0.521 RESID 95 (L): CB 41.861 41.861 41.047 0.814 RESID 95 (L): H 7.159 7.159 7.766 -0.607 RESID 96 (Q): N 118.834 118.834 120.650 -1.816 RESID 96 (Q): HA 4.030 4.030 4.057 -0.027 RESID 96 (Q): C 177.751 177.751 177.502 0.249 RESID 96 (Q): CA 60.705 60.705 59.600 1.105 RESID 96 (Q): CB 28.822 28.822 28.312 0.510 RESID 96 (Q): H 7.329 7.329 7.878 -0.549 RESID 97 (K): N 116.469 116.469 119.447 -2.978 RESID 97 (K): HA 4.060 4.060 4.011 0.049 RESID 97 (K): C 179.164 179.164 178.995 0.169 RESID 97 (K): CA 59.430 59.430 59.127 0.303 RESID 97 (K): CB 31.511 31.511 31.463 0.048 RESID 97 (K): H 8.614 8.614 8.405 0.209 RESID 98 (Y): N 124.165 124.165 121.047 3.118 RESID 98 (Y): HA 4.079 4.079 4.136 -0.057 RESID 98 (Y): C 177.316 177.316 177.969 -0.653 RESID 98 (Y): CA 62.205 62.205 61.456 0.750 RESID 98 (Y): CB 37.162 37.162 38.058 -0.896 RESID 98 (Y): H 7.585 7.585 7.373 0.212 RESID 99 (Y): N 117.955 117.955 118.173 -0.218 RESID 99 (Y): HA 5.078 5.078 4.001 1.077 RESID 99 (Y): C 180.957 180.957 178.546 2.411 RESID 99 (Y): CA 57.741 57.741 59.790 -2.049 RESID 99 (Y): CB 37.083 37.083 37.309 -0.226 RESID 99 (Y): H 8.660 8.660 7.922 0.738 RESID 100 (E): N 118.796 118.796 119.260 -0.464 RESID 100 (E): HA 4.024 4.024 3.908 0.116 RESID 100 (E): C 178.571 178.571 178.778 -0.207 RESID 100 (E): CA 59.400 59.400 59.495 -0.095 RESID 100 (E): CB 29.660 29.660 29.410 0.250 RESID 100 (E): H 8.263 8.263 8.795 -0.532 RESID 101 (A): N 123.346 123.346 122.412 0.934 RESID 101 (A): HA 4.244 4.244 4.031 0.213 RESID 101 (A): C 181.331 181.331 179.450 1.881 RESID 101 (A): CA 54.851 54.851 55.222 -0.371 RESID 101 (A): CB 18.559 18.559 18.438 0.121 RESID 101 (A): H 7.966 7.966 7.826 0.140 RESID 102 (V): N 120.241 120.241 118.932 1.309 RESID 102 (V): HA 3.713 3.713 3.528 0.185 RESID 102 (V): C 176.967 176.967 177.859 -0.892 RESID 102 (V): CA 67.433 67.433 66.301 1.132 RESID 102 (V): CB 31.721 31.721 30.678 1.043 RESID 102 (V): H 8.331 8.331 8.195 0.136 RESID 103 (K): N 120.001 120.001 120.498 -0.497 RESID 103 (K): HA 3.859 3.859 3.871 -0.012 RESID 103 (K): C 178.500 178.500 178.857 -0.357 RESID 103 (K): CA 59.652 59.652 60.222 -0.570 RESID 103 (K): CB 32.040 32.040 32.286 -0.246 RESID 103 (K): H 8.201 8.201 8.264 -0.063 RESID 104 (E): N 116.335 116.335 119.034 -2.699 RESID 104 (E): HA 3.928 3.928 4.015 -0.087 RESID 104 (E): C 178.645 178.645 179.017 -0.372 RESID 104 (E): CA 59.110 59.110 59.348 -0.238 RESID 104 (E): CB 29.607 29.607 29.096 0.511 RESID 104 (E): H 7.909 7.909 7.786 0.123 RESID 105 (E): N 119.210 119.210 119.695 -0.485 RESID 105 (E): HA 3.844 3.844 4.081 -0.237 RESID 105 (E): C 178.613 178.613 179.498 -0.885 RESID 105 (E): CA 58.162 58.162 58.982 -0.820 RESID 105 (E): CB 29.754 29.754 29.226 0.528 RESID 105 (E): H 7.257 7.257 7.776 -0.519 RESID 106 (L): N 117.408 117.408 119.713 -2.305 RESID 106 (L): HA 3.976 3.976 3.969 0.007 RESID 106 (L): C 178.646 178.646 178.965 -0.319 RESID 106 (L): CA 56.699 56.699 57.711 -1.012 RESID 106 (L): CB 40.455 40.455 41.645 -1.190 RESID 106 (L): H 8.169 8.169 8.143 0.026 RESID 107 (D): N 119.073 119.073 119.382 -0.309 RESID 107 (D): HA 4.521 4.521 4.369 0.152 RESID 107 (D): C 177.069 177.069 178.655 -1.586 RESID 107 (D): CA 55.099 55.099 57.389 -2.291 RESID 107 (D): CB 40.670 40.670 41.089 -0.419 RESID 107 (D): H 8.003 8.003 8.102 -0.099 RESID 108 (R): N 120.705 120.705 118.105 2.600 RESID 108 (R): HA 4.067 4.067 4.031 0.036 RESID 108 (R): C 176.990 176.990 178.669 -1.679 RESID 108 (R): CA 57.517 57.517 58.018 -0.501 RESID 108 (R): CB 30.407 30.407 29.772 0.635 RESID 108 (R): H 7.603 7.603 8.532 -0.929 RESID 109 (D): N 120.246 120.246 118.510 1.736 RESID 109 (D): HA 4.521 4.521 4.431 0.090 RESID 109 (D): C 176.630 176.630 178.271 -1.641 RESID 109 (D): CA 55.028 55.028 56.679 -1.651 RESID 109 (D): CB 40.936 40.936 40.850 0.086 RESID 109 (D): H 8.226 8.226 7.913 0.313 RESID 110 (I): N 120.386 120.386 118.484 1.902 RESID 110 (I): HA 3.987 3.987 3.880 0.107 RESID 110 (I): C 176.996 176.996 177.287 -0.291 RESID 110 (I): CA 62.241 62.241 63.679 -1.438 RESID 110 (I): CB 38.359 38.359 39.167 -0.808 RESID 110 (I): H 7.863 7.863 7.589 0.274 RESID 111 (V): N 122.548 122.548 115.492 7.056 RESID 111 (V): HA 3.946 3.946 3.987 -0.041 RESID 111 (V): C 176.938 176.938 174.597 2.341 RESID 111 (V): CA 63.499 63.499 62.944 0.555 RESID 111 (V): CB 32.223 32.223 33.685 -1.462 RESID 111 (V): H 8.016 8.016 7.683 0.333 RESID 112 (S): N 117.984 117.984 115.867 2.117 RESID 112 (S): HA 4.317 4.317 4.495 -0.178 RESID 112 (S): C 175.154 175.154 173.366 1.788 RESID 112 (S): CA 59.025 59.025 59.367 -0.342 RESID 112 (S): CB 63.419 63.419 62.672 0.747 RESID 112 (S): H 8.187 8.187 8.044 0.143 RESID 113 (K): N 122.727 122.727 127.087 -4.360 RESID 113 (K): HA 4.209 4.209 4.236 -0.027 RESID 113 (K): C 176.713 176.713 176.640 0.073 RESID 113 (K): CA 56.844 56.844 56.741 0.103 RESID 113 (K): CB 32.794 32.794 31.802 0.992 RESID 113 (K): H 8.152 8.152 9.087 -0.935 RESID 114 (N): N 118.886 118.886 120.585 -1.699 RESID 114 (N): C 175.227 175.227 175.385 -0.158 RESID 114 (N): CA 53.549 53.549 53.926 -0.377 RESID 114 (N): H 8.261 8.261 8.206 0.055 RESID 115 (N): N 119.345 119.345 120.242 -0.897 RESID 115 (N): C 174.896 174.896 174.285 0.611 RESID 115 (N): CA 53.476 53.476 53.147 0.329 RESID 115 (N): H 8.257 8.257 7.952 0.305 RESID 116 (A): N 123.669 123.669 128.299 -4.630 RESID 116 (A): HA 4.254 4.254 4.341 -0.087 RESID 116 (A): C 177.567 177.567 177.184 0.383 RESID 116 (A): CA 52.678 52.678 52.360 0.318 RESID 116 (A): CB 19.243 19.243 19.675 -0.432 RESID 116 (A): H 8.094 8.094 7.814 0.280 RESID 117 (E): N 120.083 120.083 123.581 -3.498 RESID 117 (E): C 175.564 175.564 176.482 -0.918 RESID 117 (E): CA 56.602 56.602 56.281 0.321 RESID 117 (E): H 8.221 8.221 8.661 -0.440 N HA C CA CB H RESID 3 (M): 2.205 0.118 -0.472 0.030 0.654 0.651 RESID 4 (G): 2.531 ----- -0.920 0.242 ----- 0.117 RESID 5 (N): -0.204 -0.041 -1.212 -1.385 0.287 -0.536 RESID 6 (E): 2.831 0.197 1.138 1.326 0.018 0.569 RESID 7 (Y): 5.436 0.286 1.343 0.380 2.639 0.238 RESID 8 (K): -3.182 -0.430 -0.234 1.379 -0.389 -0.223 RESID 9 (D): -5.593 0.210 -0.446 -0.713 0.127 -0.713 RESID 10 (N): 4.637 -0.127 0.079 -0.124 1.098 0.196 RESID 11 (A): -0.888 0.181 ----- 1.401 0.894 1.035 RESID 12 (Y): ----- -0.605 1.922 1.079 -0.236 ----- RESID 13 (I): -3.206 -0.137 0.060 1.322 -1.336 0.324 RESID 14 (Y): -2.317 -0.595 -1.150 -0.849 -0.418 0.118 RESID 15 (I): 0.864 -0.639 -1.883 0.006 -0.564 0.147 RESID 16 (G): -0.651 ----- -0.670 -0.538 ----- 0.972 RESID 17 (N): -3.875 -0.363 -0.123 -1.011 -0.609 0.093 RESID 18 (L): -10.778 -0.595 2.214 0.512 -2.979 0.260 RESID 19 (N): 4.285 -0.370 1.128 0.435 -0.615 0.210 RESID 20 (R): 6.836 -0.223 -1.222 -0.265 -0.794 0.223 RESID 21 (E): 1.308 -0.034 0.804 0.247 1.480 0.599 RESID 22 (L): -6.487 0.081 2.478 1.173 -0.242 -0.005 RESID 23 (T): -1.412 -0.338 -0.534 0.263 0.700 1.031 RESID 24 (E): -1.176 -0.510 -0.026 3.465 -1.793 0.590 RESID 25 (G): -4.233 ----- -0.544 0.368 ----- 0.707 RESID 26 (D): 0.196 0.042 -0.712 -0.154 0.940 0.262 RESID 27 (I): -1.576 -0.127 0.220 0.409 -0.435 0.378 RESID 28 (L): -1.402 -0.380 0.866 0.470 -0.431 0.042 RESID 29 (T): 3.175 -0.144 0.250 0.691 -0.045 0.422 RESID 30 (V): 0.387 -0.003 0.429 0.045 1.770 -0.321 RESID 31 (F): -4.983 -0.456 2.553 1.994 -0.050 0.758 RESID 32 (S): 4.781 0.838 -2.174 0.435 0.223 0.692 RESID 33 (E): -1.330 -0.069 -0.931 -0.386 0.401 -0.808 RESID 34 (Y): -5.041 -0.122 -1.986 0.484 0.639 -0.421 RESID 35 (G): -2.517 ----- -3.208 -0.069 ----- -0.216 RESID 36 (V): 0.328 0.201 ----- 0.714 0.828 1.146 RESID 37 (P): ----- -0.186 0.736 0.364 0.539 ----- RESID 38 (V): -5.078 0.246 -0.513 0.026 -0.440 1.573 RESID 39 (D): -3.790 -0.008 -0.323 0.080 1.595 -0.748 RESID 40 (V): -0.014 0.105 -3.742 -0.136 -0.703 -0.722 RESID 41 (I): -3.884 -0.044 1.589 1.157 ----- -0.508 RESID 42 (L): 0.000 -0.339 -0.912 0.402 -2.484 -0.130 RESID 43 (S): 3.108 -0.360 0.355 1.506 0.384 0.213 RESID 44 (R): 2.231 -0.228 -0.685 0.564 2.223 0.223 RESID 45 (D): -0.444 -0.380 0.894 0.692 0.258 0.017 RESID 46 (E): 0.656 -0.351 -1.014 0.465 -0.098 0.118 RESID 47 (N): -1.753 0.057 -0.395 0.292 0.520 0.176 RESID 48 (T): -5.361 -0.023 1.053 -1.077 1.599 -0.325 RESID 49 (G): 2.129 ----- -0.352 0.262 ----- 0.758 RESID 50 (E): 1.973 -0.461 0.502 2.079 -0.323 -0.165 RESID 51 (S): 0.605 -0.790 1.255 -0.477 0.843 0.094 RESID 52 (Q): -0.571 0.043 0.345 -1.129 0.363 0.580 RESID 53 (G): -0.247 ----- -0.958 1.659 ----- 0.967 RESID 54 (F): -1.871 0.235 -0.895 0.477 0.299 -0.480 RESID 55 (A): 0.960 0.341 -1.404 -1.373 ----- 0.821 RESID 56 (Y): -1.184 -0.206 0.821 -1.090 -0.082 -0.026 RESID 57 (L): -0.916 -0.274 -2.396 0.797 0.540 -0.232 RESID 58 (K): -1.716 -0.328 0.981 0.125 1.924 -1.052 RESID 59 (Y): 4.816 0.346 1.836 2.918 1.001 1.087 RESID 60 (E): -3.178 -0.604 -0.252 3.317 0.605 0.211 RESID 61 (D): -9.724 0.201 1.166 -2.826 1.274 -0.293 RESID 62 (Q): 0.212 -0.020 1.631 0.799 -1.162 0.152 RESID 63 (R): 1.401 -0.339 1.013 1.101 -0.262 0.475 RESID 64 (S): 0.833 -0.446 -1.880 0.969 -0.281 -0.853 RESID 65 (T): -3.662 -0.689 -1.272 0.588 0.251 -0.290 RESID 66 (I): -1.462 -0.322 -0.107 -0.571 4.828 -0.631 RESID 67 (L): -4.065 0.018 1.427 -0.825 0.852 -0.741 RESID 68 (A): 0.463 -0.095 -0.577 0.751 1.038 0.013 RESID 69 (V): -1.253 -0.272 0.693 0.022 -0.058 0.243 RESID 70 (D): -0.636 -0.064 0.930 -0.063 -0.077 -0.023 RESID 71 (N): -4.321 -0.003 -0.670 0.104 1.280 -0.470 RESID 72 (L): -1.949 0.176 0.437 -1.099 0.249 0.342 RESID 73 (N): 0.604 -0.313 0.495 1.306 0.893 -0.822 RESID 74 (G): 2.203 ----- -1.238 0.590 ----- 0.105 RESID 75 (F): 1.023 -0.144 0.290 0.472 0.849 -0.092 RESID 76 (K): -0.721 0.153 -0.147 0.609 0.841 -0.247 RESID 77 (I): -4.918 0.061 1.091 0.042 2.299 -0.920 RESID 78 (G): 2.426 ----- 0.278 1.690 ----- 0.717 RESID 79 (G): 1.179 ----- -0.575 0.244 ----- 0.597 RESID 80 (R): -2.626 -0.119 -0.154 0.823 1.770 -0.334 RESID 81 (A): -1.535 -0.686 -0.001 -0.017 -0.406 0.128 RESID 82 (L): 0.279 0.102 0.693 0.994 0.710 0.090 RESID 83 (K): -2.144 ----- -0.154 0.554 ----- -0.802 RESID 84 (I): -0.707 0.209 -1.214 0.500 1.066 0.033 RESID 85 (D): -0.166 -0.217 0.269 -0.222 0.653 0.095 RESID 86 (H): 1.442 ----- ----- 1.423 -0.393 0.166 RESID 87 (T): -1.149 0.030 -1.735 -0.428 -0.893 0.002 RESID 88 (F): -5.953 0.387 1.071 -0.520 0.483 -0.403 RESID 89 (Y): -5.419 -0.073 0.086 1.274 -0.132 0.532 RESID 90 (R): 2.036 0.113 ----- 0.003 1.073 -0.393 RESID 91 (P): ----- -0.125 -0.259 0.104 1.333 ----- RESID 92 (K): -3.084 ----- ----- 0.170 ----- 0.128 RESID 93 (R): ----- ----- 1.285 -0.334 ----- ----- RESID 94 (S): -2.625 -0.142 0.527 -0.226 -0.619 0.005 RESID 95 (L): 2.205 0.138 -1.162 0.521 0.814 -0.607 RESID 96 (Q): -1.816 -0.027 0.249 1.105 0.510 -0.549 RESID 97 (K): -2.978 0.049 0.169 0.303 0.048 0.209 RESID 98 (Y): 3.118 -0.057 -0.653 0.750 -0.896 0.212 RESID 99 (Y): -0.218 1.077 2.411 -2.049 -0.226 0.738 RESID 100 (E): -0.464 0.116 -0.207 -0.095 0.250 -0.532 RESID 101 (A): 0.934 0.213 1.881 -0.371 0.121 0.140 RESID 102 (V): 1.309 0.185 -0.892 1.132 1.043 0.136 RESID 103 (K): -0.497 -0.012 -0.357 -0.570 -0.246 -0.063 RESID 104 (E): -2.699 -0.087 -0.372 -0.238 0.511 0.123 RESID 105 (E): -0.485 -0.237 -0.885 -0.820 0.528 -0.519 RESID 106 (L): -2.305 0.007 -0.319 -1.012 -1.190 0.026 RESID 107 (D): -0.309 0.152 -1.586 -2.291 -0.419 -0.099 RESID 108 (R): 2.600 0.036 -1.679 -0.501 0.635 -0.929 RESID 109 (D): 1.736 0.090 -1.641 -1.651 0.086 0.313 RESID 110 (I): 1.902 0.107 -0.291 -1.438 -0.808 0.274 RESID 111 (V): 7.056 -0.041 2.341 0.555 -1.462 0.333 RESID 112 (S): 2.117 -0.178 1.788 -0.342 0.747 0.143 RESID 113 (K): -4.360 -0.027 0.073 0.103 0.992 -0.935 RESID 114 (N): -1.699 ----- -0.158 -0.377 ----- 0.055 RESID 115 (N): -0.897 ----- 0.611 0.329 ----- 0.305 RESID 116 (A): -4.630 -0.087 0.383 0.318 -0.432 0.280 RESID 117 (E): -3.498 ----- -0.918 0.321 ----- -0.440 DATA CS_STAT_INFO N RMS: 3.153 ppm Count: 111 Average Difference: 0.743 +/- 3.078 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 118 Average Difference: 0.042 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.183 ppm Count: 111 Average Difference: 0.048 +/- 1.187 ppm DATA CS_STAT_INFO CA RMS: 1.014 ppm Count: 116 Average Difference: -0.226 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 1.081 ppm Count: 99 Average Difference: -0.292 +/- 1.046 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 111 Average Difference: -0.055 +/- 0.519 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.286 4.286 3.835 0.451 RESID 2 (A): C 177.853 177.853 178.465 -0.612 RESID 2 (A): CA 52.661 52.661 53.981 -1.320 RESID 2 (A): CB 19.308 19.308 18.011 1.297 RESID 3 (M): N 119.404 119.404 120.996 -1.592 RESID 3 (M): HA 4.435 4.435 4.504 -0.069 RESID 3 (M): C 176.731 176.731 178.030 -1.299 RESID 3 (M): CA 55.503 55.503 59.091 -3.588 RESID 3 (M): CB 32.795 32.795 32.774 0.021 RESID 3 (M): H 8.530 8.530 8.406 0.124 RESID 4 (G): N 109.968 109.968 103.148 6.820 RESID 4 (G): C 174.057 174.057 174.247 -0.190 RESID 4 (G): CA 45.363 45.363 44.865 0.498 RESID 4 (G): H 8.414 8.414 8.532 -0.118 RESID 5 (N): N 118.659 118.659 119.018 -0.359 RESID 5 (N): HA 4.606 4.606 4.791 -0.185 RESID 5 (N): C 175.443 175.443 176.994 -1.551 RESID 5 (N): CA 53.530 53.530 54.238 -0.708 RESID 5 (N): CB 38.876 38.876 39.816 -0.940 RESID 5 (N): H 8.326 8.326 7.582 0.744 RESID 6 (E): N 120.909 120.909 121.243 -0.334 RESID 6 (E): HA 4.097 4.097 3.957 0.140 RESID 6 (E): C 176.261 176.261 177.707 -1.446 RESID 6 (E): CA 57.171 57.171 58.741 -1.570 RESID 6 (E): CB 29.715 29.715 29.770 -0.055 RESID 6 (E): H 8.633 8.633 8.263 0.370 RESID 7 (Y): N 120.283 120.283 116.284 3.999 RESID 7 (Y): HA 4.440 4.440 4.994 -0.554 RESID 7 (Y): C 175.789 175.789 176.349 -0.560 RESID 7 (Y): CA 58.061 58.061 55.513 2.548 RESID 7 (Y): CB 38.193 38.193 36.547 1.646 RESID 7 (Y): H 8.069 8.069 7.125 0.944 RESID 8 (K): N 121.780 121.780 120.073 1.707 RESID 8 (K): HA 4.107 4.107 4.097 0.010 RESID 8 (K): C 175.970 175.970 177.156 -1.186 RESID 8 (K): CA 56.550 56.550 58.718 -2.168 RESID 8 (K): CB 33.141 33.141 31.792 1.349 RESID 8 (K): H 7.868 7.868 7.454 0.414 RESID 9 (D): N 119.825 119.825 117.841 1.984 RESID 9 (D): HA 4.577 4.577 4.585 -0.008 RESID 9 (D): C 175.979 175.979 176.505 -0.526 RESID 9 (D): CA 54.608 54.608 55.795 -1.187 RESID 9 (D): CB 41.455 41.455 40.210 1.245 RESID 9 (D): H 8.164 8.164 8.640 -0.476 RESID 10 (N): N 119.410 119.410 117.733 1.677 RESID 10 (N): HA 4.935 4.935 4.846 0.088 RESID 10 (N): C 174.654 174.654 175.244 -0.590 RESID 10 (N): CA 52.792 52.792 54.129 -1.337 RESID 10 (N): CB 38.554 38.554 38.837 -0.283 RESID 10 (N): H 8.284 8.284 8.152 0.132 RESID 11 (A): N 122.716 122.716 124.320 -1.604 RESID 11 (A): HA 4.521 4.521 4.409 0.112 RESID 11 (A): CA 53.148 53.148 51.855 1.293 RESID 11 (A): CB 19.223 19.223 18.220 1.003 RESID 11 (A): H 8.260 8.260 7.434 0.826 RESID 12 (Y): HA 4.943 4.943 4.889 0.054 RESID 12 (Y): C 177.075 177.075 174.073 3.002 RESID 12 (Y): CA 57.314 57.314 57.504 -0.190 RESID 12 (Y): CB 42.614 42.614 42.654 -0.041 RESID 13 (I): N 114.211 114.211 119.204 -4.993 RESID 13 (I): HA 4.981 4.981 5.126 -0.145 RESID 13 (I): C 174.500 174.500 174.088 0.412 RESID 13 (I): CA 60.380 60.380 58.981 1.399 RESID 13 (I): CB 39.792 39.792 40.721 -0.929 RESID 13 (I): H 9.358 9.358 8.698 0.660 RESID 14 (Y): N 124.891 124.891 128.841 -3.950 RESID 14 (Y): HA 4.579 4.579 4.696 -0.117 RESID 14 (Y): C 173.192 173.192 174.469 -1.277 RESID 14 (Y): CA 56.202 56.202 56.996 -0.794 RESID 14 (Y): CB 40.163 40.163 39.585 0.578 RESID 14 (Y): H 9.163 9.163 8.766 0.397 RESID 15 (I): N 127.801 127.801 127.638 0.163 RESID 15 (I): HA 4.210 4.210 4.323 -0.113 RESID 15 (I): C 173.823 173.823 175.936 -2.113 RESID 15 (I): CA 59.616 59.616 58.447 1.169 RESID 15 (I): CB 39.735 39.735 37.832 1.903 RESID 15 (I): H 8.569 8.569 8.336 0.233 RESID 16 (G): N 112.441 112.441 113.677 -1.236 RESID 16 (G): C 173.159 173.159 173.891 -0.732 RESID 16 (G): CA 43.244 43.244 43.761 -0.517 RESID 16 (G): H 9.354 9.354 7.919 1.435 RESID 17 (N): N 114.797 114.797 118.910 -4.113 RESID 17 (N): HA 4.347 4.347 4.621 -0.274 RESID 17 (N): C 174.834 174.834 175.014 -0.180 RESID 17 (N): CA 53.214 53.214 54.311 -1.097 RESID 17 (N): CB 37.826 37.826 37.723 0.103 RESID 17 (N): H 8.552 8.552 8.551 0.001 RESID 18 (L): N 114.526 114.526 124.829 -10.303 RESID 18 (L): HA 3.994 3.994 4.537 -0.543 RESID 18 (L): C 177.948 177.948 176.680 1.268 RESID 18 (L): CA 53.772 53.772 53.443 0.329 RESID 18 (L): CB 42.385 42.385 44.479 -2.094 RESID 18 (L): H 7.743 7.743 8.236 -0.493 RESID 19 (N): N 122.718 122.718 119.048 3.670 RESID 19 (N): HA 4.302 4.302 4.583 -0.281 RESID 19 (N): C 178.040 178.040 176.482 1.558 RESID 19 (N): CA 54.421 54.421 53.309 1.112 RESID 19 (N): CB 38.580 38.580 39.551 -0.971 RESID 19 (N): H 8.758 8.758 8.790 -0.032 RESID 20 (R): N 128.821 128.821 125.539 3.282 RESID 20 (R): HA 3.790 3.790 3.984 -0.194 RESID 20 (R): C 175.566 175.566 176.215 -0.649 RESID 20 (R): CA 58.775 58.775 58.864 -0.089 RESID 20 (R): CB 29.642 29.642 30.315 -0.673 RESID 20 (R): H 8.997 8.997 8.702 0.295 RESID 21 (E): N 117.438 117.438 115.849 1.589 RESID 21 (E): HA 4.214 4.214 4.235 -0.021 RESID 21 (E): C 177.076 177.076 176.825 0.251 RESID 21 (E): CA 56.677 56.677 56.119 0.558 RESID 21 (E): CB 30.451 30.451 28.933 1.518 RESID 21 (E): H 9.043 9.043 8.481 0.562 RESID 22 (L): N 116.311 116.311 121.442 -5.131 RESID 22 (L): HA 4.491 4.491 4.295 0.196 RESID 22 (L): C 178.389 178.389 176.585 1.804 RESID 22 (L): CA 55.496 55.496 54.935 0.560 RESID 22 (L): CB 42.148 42.148 42.869 -0.721 RESID 22 (L): H 7.183 7.183 7.722 -0.539 RESID 23 (T): N 113.850 113.850 112.914 0.936 RESID 23 (T): HA 4.289 4.289 4.791 -0.502 RESID 23 (T): C 175.229 175.229 175.773 -0.544 RESID 23 (T): CA 59.895 59.895 59.416 0.479 RESID 23 (T): CB 71.989 71.989 71.825 0.164 RESID 23 (T): H 8.743 8.743 9.060 -0.317 RESID 24 (E): N 119.724 119.724 122.072 -2.348 RESID 24 (E): HA 3.591 3.591 4.104 -0.513 RESID 24 (E): C 178.597 178.597 179.046 -0.449 RESID 24 (E): CA 63.490 63.490 60.594 2.896 RESID 24 (E): CB 27.433 27.433 29.066 -1.633 RESID 24 (E): H 9.641 9.641 8.957 0.684 RESID 25 (G): N 104.430 104.430 107.792 -3.362 RESID 25 (G): C 175.425 175.425 176.198 -0.773 RESID 25 (G): CA 47.334 47.334 46.812 0.522 RESID 25 (G): H 8.423 8.423 8.556 -0.133 RESID 26 (D): N 123.128 123.128 123.751 -0.623 RESID 26 (D): HA 4.530 4.530 4.378 0.152 RESID 26 (D): C 177.878 177.878 178.512 -0.634 RESID 26 (D): CA 57.429 57.429 57.949 -0.520 RESID 26 (D): CB 41.612 41.612 40.741 0.871 RESID 26 (D): H 7.859 7.859 7.532 0.327 RESID 27 (I): N 118.864 118.864 119.886 -1.022 RESID 27 (I): HA 3.534 3.534 3.811 -0.277 RESID 27 (I): C 178.225 178.225 178.346 -0.121 RESID 27 (I): CA 65.627 65.627 64.963 0.663 RESID 27 (I): CB 37.614 37.614 38.029 -0.415 RESID 27 (I): H 8.055 8.055 7.423 0.632 RESID 28 (L): N 119.416 119.416 121.043 -1.627 RESID 28 (L): HA 3.861 3.861 4.206 -0.345 RESID 28 (L): C 179.884 179.884 178.884 1.000 RESID 28 (L): CA 58.758 58.758 58.277 0.481 RESID 28 (L): CB 41.137 41.137 41.544 -0.406 RESID 28 (L): H 8.423 8.423 8.109 0.314 RESID 29 (T): N 119.586 119.586 116.550 3.036 RESID 29 (T): HA 3.790 3.790 3.911 -0.121 RESID 29 (T): C 176.530 176.530 176.593 -0.063 RESID 29 (T): CA 67.322 67.322 67.770 -0.448 RESID 29 (T): CB 68.372 68.372 68.492 -0.120 RESID 29 (T): H 8.552 8.552 8.135 0.417 RESID 30 (V): N 119.948 119.948 120.670 -0.722 RESID 30 (V): HA 3.601 3.601 3.430 0.171 RESID 30 (V): C 178.670 178.670 178.051 0.619 RESID 30 (V): CA 66.081 66.081 65.953 0.128 RESID 30 (V): CB 32.993 32.993 31.463 1.530 RESID 30 (V): H 7.959 7.959 7.638 0.321 RESID 31 (F): N 113.636 113.636 119.039 -5.403 RESID 31 (F): HA 4.006 4.006 4.390 -0.384 RESID 31 (F): C 180.133 180.133 177.917 2.216 RESID 31 (F): CA 62.266 62.266 61.164 1.102 RESID 31 (F): CB 37.711 37.711 38.502 -0.791 RESID 31 (F): H 8.726 8.726 8.048 0.678 RESID 32 (S): N 119.746 119.746 115.664 4.082 RESID 32 (S): HA 5.107 5.107 4.252 0.855 RESID 32 (S): C 173.450 173.450 176.406 -2.956 RESID 32 (S): CA 61.440 61.440 61.968 -0.528 RESID 32 (S): CB 62.690 62.690 62.652 0.038 RESID 32 (S): H 8.564 8.564 8.639 -0.075 RESID 33 (E): N 118.689 118.689 120.626 -1.937 RESID 33 (E): HA 3.854 3.854 4.016 -0.162 RESID 33 (E): C 176.471 176.471 177.405 -0.934 RESID 33 (E): CA 57.997 57.997 58.286 -0.289 RESID 33 (E): CB 29.503 29.503 28.865 0.638 RESID 33 (E): H 6.733 6.733 7.595 -0.862 RESID 34 (Y): N 111.313 111.313 117.429 -6.116 RESID 34 (Y): HA 4.469 4.469 4.518 -0.049 RESID 34 (Y): C 174.351 174.351 176.451 -2.100 RESID 34 (Y): CA 57.940 57.940 57.441 0.499 RESID 34 (Y): CB 39.557 39.557 38.068 1.489 RESID 34 (Y): H 6.662 6.662 7.428 -0.766 RESID 35 (G): N 106.055 106.055 108.732 -2.677 RESID 35 (G): C 170.709 170.709 174.101 -3.392 RESID 35 (G): CA 45.230 45.230 45.507 -0.277 RESID 35 (G): H 7.302 7.302 7.842 -0.540 RESID 36 (V): N 121.596 121.596 115.847 5.749 RESID 36 (V): HA 4.492 4.492 4.553 -0.061 RESID 36 (V): CA 59.912 59.912 58.575 1.337 RESID 36 (V): CB 33.632 33.632 32.880 0.752 RESID 36 (V): H 8.595 8.595 7.614 0.981 RESID 37 (P): HA 4.499 4.499 4.677 -0.178 RESID 37 (P): C 176.150 176.150 176.235 -0.085 RESID 37 (P): CA 62.320 62.320 62.246 0.074 RESID 37 (P): CB 31.945 31.945 30.292 1.653 RESID 38 (V): N 114.135 114.135 119.801 -5.666 RESID 38 (V): HA 4.436 4.436 4.641 -0.205 RESID 38 (V): C 175.124 175.124 175.182 -0.058 RESID 38 (V): CA 60.488 60.488 59.367 1.121 RESID 38 (V): CB 32.560 32.560 34.083 -1.523 RESID 38 (V): H 9.006 9.006 7.640 1.366 RESID 39 (D): N 118.095 118.095 120.530 -2.435 RESID 39 (D): HA 4.626 4.626 4.686 -0.060 RESID 39 (D): C 174.577 174.577 174.533 0.044 RESID 39 (D): CA 54.706 54.706 53.509 1.197 RESID 39 (D): CB 43.495 43.495 42.296 1.199 RESID 39 (D): H 7.454 7.454 8.202 -0.748 RESID 40 (V): N 121.566 121.566 120.436 1.130 RESID 40 (V): HA 4.897 4.897 4.649 0.248 RESID 40 (V): C 170.928 170.928 174.485 -3.557 RESID 40 (V): CA 60.729 60.729 60.871 -0.142 RESID 40 (V): CB 34.373 34.373 34.889 -0.516 RESID 40 (V): H 7.576 7.576 8.308 -0.732 RESID 41 (I): N 125.247 125.247 129.967 -4.720 RESID 41 (I): HA 4.752 4.752 4.133 0.619 RESID 41 (I): C 175.440 175.440 174.079 1.361 RESID 41 (I): CA 61.609 61.609 59.733 1.876 RESID 41 (I): H 8.929 8.929 9.063 -0.134 RESID 42 (L): N 128.791 128.791 128.589 0.202 RESID 42 (L): HA 4.387 4.387 4.680 -0.293 RESID 42 (L): C 174.979 174.979 176.346 -1.367 RESID 42 (L): CA 53.345 53.345 53.762 -0.417 RESID 42 (L): CB 43.298 43.298 44.459 -1.161 RESID 42 (L): H 8.309 8.309 8.294 0.015 RESID 43 (S): N 122.753 122.753 122.760 -0.007 RESID 43 (S): HA 3.821 3.821 4.479 -0.658 RESID 43 (S): C 173.870 173.870 173.702 0.168 RESID 43 (S): CA 59.707 59.707 59.623 0.084 RESID 43 (S): CB 62.714 62.714 62.842 -0.128 RESID 43 (S): H 8.317 8.317 8.808 -0.491 RESID 44 (R): N 128.068 128.068 125.342 2.726 RESID 44 (R): HA 4.763 4.763 5.174 -0.411 RESID 44 (R): C 175.094 175.094 176.010 -0.916 RESID 44 (R): CA 54.100 54.100 54.831 -0.731 RESID 44 (R): CB 34.218 34.218 33.447 0.770 RESID 44 (R): H 8.152 8.152 7.943 0.209 RESID 45 (D): N 123.595 123.595 123.104 0.491 RESID 45 (D): HA 4.172 4.172 4.587 -0.415 RESID 45 (D): C 177.467 177.467 177.308 0.159 RESID 45 (D): CA 54.898 54.898 55.346 -0.448 RESID 45 (D): CB 43.568 43.568 41.948 1.620 RESID 45 (D): H 8.628 8.628 8.730 -0.102 RESID 46 (E): N 125.161 125.161 122.894 2.267 RESID 46 (E): HA 3.843 3.843 4.205 -0.362 RESID 46 (E): C 175.690 175.690 177.294 -1.604 RESID 46 (E): CA 58.861 58.861 58.818 0.043 RESID 46 (E): CB 29.636 29.636 29.720 -0.084 RESID 46 (E): H 9.013 9.013 8.787 0.226 RESID 47 (N): N 115.135 115.135 117.520 -2.385 RESID 47 (N): HA 4.842 4.842 4.629 0.213 RESID 47 (N): C 176.655 176.655 176.584 0.071 RESID 47 (N): CA 54.897 54.897 54.931 -0.034 RESID 47 (N): CB 40.141 40.141 38.129 2.012 RESID 47 (N): H 8.926 8.926 8.573 0.353 RESID 48 (T): N 107.544 107.544 112.992 -5.448 RESID 48 (T): HA 4.400 4.400 4.406 -0.006 RESID 48 (T): C 176.484 176.484 174.878 1.606 RESID 48 (T): CA 61.513 61.513 62.048 -0.535 RESID 48 (T): CB 71.189 71.189 69.431 1.758 RESID 48 (T): H 8.455 8.455 8.029 0.426 RESID 49 (G): N 111.753 111.753 109.790 1.963 RESID 49 (G): C 173.167 173.167 173.598 -0.431 RESID 49 (G): CA 45.628 45.628 45.419 0.209 RESID 49 (G): H 8.607 8.607 7.978 0.629 RESID 50 (E): N 119.978 119.978 119.057 0.921 RESID 50 (E): HA 4.071 4.071 4.437 -0.366 RESID 50 (E): C 176.629 176.629 176.226 0.403 RESID 50 (E): CA 56.500 56.500 55.107 1.393 RESID 50 (E): CB 30.927 30.927 31.154 -0.227 RESID 50 (E): H 7.796 7.796 8.094 -0.298 RESID 51 (S): N 115.672 115.672 118.654 -2.982 RESID 51 (S): HA 4.205 4.205 4.261 -0.056 RESID 51 (S): C 176.532 176.532 173.850 2.682 RESID 51 (S): CA 58.320 58.320 59.379 -1.059 RESID 51 (S): CB 64.596 64.596 62.822 1.774 RESID 51 (S): H 8.889 8.889 8.972 -0.083 RESID 52 (Q): N 123.139 123.139 124.810 -1.671 RESID 52 (Q): HA 4.421 4.421 4.014 0.407 RESID 52 (Q): C 177.396 177.396 176.575 0.821 RESID 52 (Q): CA 55.051 55.051 57.386 -2.335 RESID 52 (Q): CB 29.874 29.874 29.533 0.341 RESID 52 (Q): H 9.078 9.078 8.607 0.471 RESID 53 (G): N 105.904 105.904 105.978 -0.074 RESID 53 (G): C 172.046 172.046 173.158 -1.112 RESID 53 (G): CA 46.550 46.550 44.313 2.237 RESID 53 (G): H 8.851 8.851 7.622 1.229 RESID 54 (F): N 111.888 111.888 118.410 -6.522 RESID 54 (F): HA 5.253 5.253 4.906 0.347 RESID 54 (F): C 171.570 171.570 173.387 -1.817 RESID 54 (F): CA 55.592 55.592 55.221 0.371 RESID 54 (F): CB 40.806 40.806 42.380 -1.574 RESID 54 (F): H 6.827 6.827 6.959 -0.132 RESID 55 (A): N 121.888 121.888 119.757 2.131 RESID 55 (A): HA 5.032 5.032 4.896 0.136 RESID 55 (A): C 172.957 172.957 174.552 -1.595 RESID 55 (A): CA 49.477 49.477 51.498 -2.021 RESID 55 (A): H 8.927 8.927 8.057 0.870 RESID 56 (Y): N 115.049 115.049 118.798 -3.749 RESID 56 (Y): HA 5.602 5.602 5.387 0.215 RESID 56 (Y): C 175.162 175.162 174.138 1.024 RESID 56 (Y): CA 55.444 55.444 56.838 -1.394 RESID 56 (Y): CB 42.189 42.189 41.619 0.570 RESID 56 (Y): H 9.020 9.020 9.181 -0.161 RESID 57 (L): N 122.745 122.745 124.299 -1.554 RESID 57 (L): HA 4.713 4.713 4.869 -0.156 RESID 57 (L): C 172.371 172.371 174.490 -2.119 RESID 57 (L): CA 54.712 54.712 53.754 0.958 RESID 57 (L): CB 46.754 46.754 45.916 0.838 RESID 57 (L): H 8.706 8.706 8.614 0.092 RESID 58 (K): N 125.469 125.469 125.345 0.124 RESID 58 (K): HA 4.467 4.467 4.195 0.272 RESID 58 (K): C 175.152 175.152 173.761 1.391 RESID 58 (K): CA 54.494 54.494 54.380 0.114 RESID 58 (K): CB 36.479 36.479 34.767 1.712 RESID 58 (K): H 7.948 7.948 8.624 -0.676 RESID 59 (Y): N 126.261 126.261 122.786 3.475 RESID 59 (Y): HA 5.003 5.003 4.760 0.243 RESID 59 (Y): C 176.020 176.020 174.175 1.845 RESID 59 (Y): CA 57.992 57.992 55.341 2.651 RESID 59 (Y): CB 41.715 41.715 40.223 1.492 RESID 59 (Y): H 8.957 8.957 7.764 1.193 RESID 60 (E): N 120.342 120.342 122.182 -1.840 RESID 60 (E): HA 3.839 3.839 4.508 -0.669 RESID 60 (E): C 175.346 175.346 175.355 -0.009 RESID 60 (E): CA 59.057 59.057 56.263 2.794 RESID 60 (E): CB 30.653 30.653 30.078 0.574 RESID 60 (E): H 8.845 8.845 8.711 0.134 RESID 61 (D): N 116.193 116.193 125.314 -9.121 RESID 61 (D): HA 4.915 4.915 4.648 0.267 RESID 61 (D): C 176.659 176.659 175.182 1.477 RESID 61 (D): CA 51.856 51.856 54.524 -2.668 RESID 61 (D): CB 43.726 43.726 42.508 1.218 RESID 61 (D): H 7.922 7.922 8.521 -0.599 RESID 62 (Q): N 125.812 125.812 123.671 2.141 RESID 62 (Q): HA 4.221 4.221 4.235 -0.014 RESID 62 (Q): C 178.430 178.430 177.511 0.919 RESID 62 (Q): CA 58.449 58.449 58.557 -0.108 RESID 62 (Q): CB 28.076 28.076 29.279 -1.202 RESID 62 (Q): H 8.964 8.964 8.750 0.214 RESID 63 (R): N 120.943 120.943 119.391 1.552 RESID 63 (R): HA 3.979 3.979 4.221 -0.242 RESID 63 (R): C 179.350 179.350 178.719 0.631 RESID 63 (R): CA 59.398 59.398 58.824 0.574 RESID 63 (R): CB 29.466 29.466 29.703 -0.237 RESID 63 (R): H 8.965 8.965 7.997 0.968 RESID 64 (S): N 115.358 115.358 115.646 -0.288 RESID 64 (S): HA 3.898 3.898 4.232 -0.334 RESID 64 (S): C 174.444 174.444 175.958 -1.514 RESID 64 (S): CA 62.459 62.459 62.128 0.331 RESID 64 (S): CB 62.040 62.040 62.448 -0.408 RESID 64 (S): H 8.065 8.065 9.514 -1.449 RESID 65 (T): N 113.614 113.614 116.793 -3.179 RESID 65 (T): HA 3.751 3.751 4.396 -0.645 RESID 65 (T): C 175.357 175.357 176.519 -1.162 RESID 65 (T): CA 66.292 66.292 65.751 0.541 RESID 65 (T): CB 68.457 68.457 68.777 -0.320 RESID 65 (T): H 7.484 7.484 7.777 -0.293 RESID 66 (I): N 120.736 120.736 122.759 -2.023 RESID 66 (I): HA 3.653 3.653 4.109 -0.456 RESID 66 (I): C 177.518 177.518 178.211 -0.693 RESID 66 (I): CA 64.014 64.014 64.412 -0.398 RESID 66 (I): CB 42.194 42.194 37.562 4.632 RESID 66 (I): H 6.976 6.976 7.481 -0.505 RESID 67 (L): N 117.584 117.584 121.712 -4.128 RESID 67 (L): HA 3.921 3.921 3.842 0.079 RESID 67 (L): C 179.650 179.650 178.188 1.462 RESID 67 (L): CA 57.452 57.452 58.366 -0.914 RESID 67 (L): CB 42.172 42.172 41.685 0.487 RESID 67 (L): H 7.006 7.006 7.777 -0.771 RESID 68 (A): N 121.025 121.025 121.186 -0.161 RESID 68 (A): HA 3.285 3.285 3.766 -0.481 RESID 68 (A): C 179.216 179.216 179.713 -0.497 RESID 68 (A): CA 55.564 55.564 55.247 0.317 RESID 68 (A): CB 18.852 18.852 18.206 0.646 RESID 68 (A): H 8.121 8.121 8.307 -0.186 RESID 69 (V): N 117.799 117.799 117.623 0.176 RESID 69 (V): HA 3.243 3.243 3.584 -0.341 RESID 69 (V): C 178.541 178.541 177.956 0.585 RESID 69 (V): CA 67.237 67.237 66.629 0.608 RESID 69 (V): CB 31.679 31.679 31.840 -0.161 RESID 69 (V): H 8.012 8.012 7.746 0.266 RESID 70 (D): N 117.013 117.013 118.810 -1.797 RESID 70 (D): HA 4.339 4.339 4.445 -0.106 RESID 70 (D): C 178.330 178.330 178.663 -0.333 RESID 70 (D): CA 57.131 57.131 57.148 -0.016 RESID 70 (D): CB 40.465 40.465 41.102 -0.637 RESID 70 (D): H 8.216 8.216 8.199 0.017 RESID 71 (N): N 112.777 112.777 117.338 -4.561 RESID 71 (N): HA 4.587 4.587 4.607 -0.020 RESID 71 (N): C 176.314 176.314 176.888 -0.574 RESID 71 (N): CA 55.474 55.474 55.454 0.020 RESID 71 (N): CB 40.592 40.592 39.082 1.510 RESID 71 (N): H 7.582 7.582 8.364 -0.782 RESID 72 (L): N 116.551 116.551 115.973 0.578 RESID 72 (L): HA 4.494 4.494 4.332 0.162 RESID 72 (L): C 177.500 177.500 176.964 0.536 RESID 72 (L): CA 54.590 54.590 54.836 -0.246 RESID 72 (L): CB 42.862 42.862 41.716 1.146 RESID 72 (L): H 8.201 8.201 7.887 0.314 RESID 73 (N): N 118.974 118.974 118.652 0.322 RESID 73 (N): HA 4.392 4.392 4.739 -0.347 RESID 73 (N): C 177.151 177.151 176.669 0.482 RESID 73 (N): CA 56.276 56.276 54.707 1.569 RESID 73 (N): CB 38.853 38.853 37.708 1.145 RESID 73 (N): H 7.406 7.406 7.615 -0.209 RESID 74 (G): N 116.478 116.478 114.179 2.299 RESID 74 (G): C 172.756 172.756 173.821 -1.065 RESID 74 (G): CA 45.662 45.662 45.130 0.532 RESID 74 (G): H 9.106 9.106 8.939 0.167 RESID 75 (F): N 123.853 123.853 123.131 0.722 RESID 75 (F): HA 4.328 4.328 4.431 -0.103 RESID 75 (F): C 175.065 175.065 175.038 0.027 RESID 75 (F): CA 58.371 58.371 58.353 0.018 RESID 75 (F): CB 40.947 40.947 39.887 1.060 RESID 75 (F): H 8.074 8.074 7.977 0.097 RESID 76 (K): N 126.700 126.700 128.497 -1.797 RESID 76 (K): HA 4.536 4.536 4.813 -0.277 RESID 76 (K): C 175.395 175.395 176.009 -0.614 RESID 76 (K): CA 56.227 56.227 55.190 1.037 RESID 76 (K): CB 32.969 32.969 31.727 1.242 RESID 76 (K): H 7.766 7.766 8.183 -0.417 RESID 77 (I): N 120.686 120.686 124.837 -4.151 RESID 77 (I): HA 4.231 4.231 4.254 -0.023 RESID 77 (I): C 177.605 177.605 176.436 1.169 RESID 77 (I): CA 59.981 59.981 60.948 -0.967 RESID 77 (I): CB 40.409 40.409 39.473 0.936 RESID 77 (I): H 8.005 8.005 9.033 -1.028 RESID 78 (G): N 118.352 118.352 115.730 2.622 RESID 78 (G): C 175.639 175.639 175.346 0.293 RESID 78 (G): CA 47.227 47.227 45.115 2.112 RESID 78 (G): H 9.800 9.800 9.118 0.682 RESID 79 (G): N 104.167 104.167 103.921 0.246 RESID 79 (G): C 173.371 173.371 173.998 -0.627 RESID 79 (G): CA 45.037 45.037 45.082 -0.045 RESID 79 (G): H 8.795 8.795 8.445 0.350 RESID 80 (R): N 119.090 119.090 121.229 -2.139 RESID 80 (R): HA 4.590 4.590 4.651 -0.061 RESID 80 (R): C 174.563 174.563 174.505 0.058 RESID 80 (R): CA 54.615 54.615 54.352 0.263 RESID 80 (R): CB 33.487 33.487 32.463 1.024 RESID 80 (R): H 7.281 7.281 7.477 -0.196 RESID 81 (A): N 126.039 126.039 125.576 0.463 RESID 81 (A): HA 4.216 4.216 4.916 -0.700 RESID 81 (A): C 177.149 177.149 177.021 0.128 RESID 81 (A): CA 51.081 51.081 50.863 0.218 RESID 81 (A): CB 19.226 19.226 19.963 -0.737 RESID 81 (A): H 8.651 8.651 8.468 0.183 RESID 82 (L): N 125.451 125.451 124.450 1.001 RESID 82 (L): HA 4.390 4.390 4.438 -0.048 RESID 82 (L): C 177.498 177.498 176.640 0.858 RESID 82 (L): CA 56.065 56.065 54.950 1.115 RESID 82 (L): CB 43.267 43.267 42.710 0.557 RESID 82 (L): H 8.805 8.805 8.559 0.246 RESID 83 (K): N 123.253 123.253 123.781 -0.528 RESID 83 (K): C 174.892 174.892 174.757 0.135 RESID 83 (K): CA 54.892 54.892 54.257 0.635 RESID 83 (K): H 7.768 7.768 8.639 -0.871 RESID 84 (I): N 125.577 125.577 123.794 1.783 RESID 84 (I): HA 5.581 5.581 5.073 0.508 RESID 84 (I): C 174.901 174.901 176.098 -1.197 RESID 84 (I): CA 58.803 58.803 58.424 0.379 RESID 84 (I): CB 40.306 40.306 38.815 1.492 RESID 84 (I): H 8.616 8.616 8.560 0.056 RESID 85 (D): N 125.373 125.373 126.657 -1.284 RESID 85 (D): HA 4.909 4.909 5.059 -0.150 RESID 85 (D): C 174.826 174.826 174.691 0.135 RESID 85 (D): CA 52.372 52.372 53.069 -0.697 RESID 85 (D): CB 45.290 45.290 45.205 0.086 RESID 85 (D): H 8.907 8.907 8.746 0.161 RESID 86 (H): N 121.396 121.396 120.128 1.268 RESID 86 (H): CA 57.540 57.540 56.734 0.806 RESID 86 (H): CB 30.985 30.985 31.451 -0.466 RESID 86 (H): H 8.970 8.970 8.872 0.098 RESID 87 (T): N 116.761 116.761 118.648 -1.887 RESID 87 (T): HA 4.652 4.652 4.571 0.081 RESID 87 (T): C 171.272 171.272 172.423 -1.151 RESID 87 (T): CA 60.710 60.710 61.193 -0.483 RESID 87 (T): CB 69.764 69.764 70.421 -0.657 RESID 87 (T): H 8.557 8.557 8.505 0.052 RESID 88 (F): N 120.343 120.343 121.653 -1.310 RESID 88 (F): HA 5.273 5.273 5.290 -0.017 RESID 88 (F): C 174.288 174.288 173.826 0.462 RESID 88 (F): CA 55.959 55.959 55.841 0.118 RESID 88 (F): CB 41.079 41.079 41.139 -0.060 RESID 88 (F): H 8.114 8.114 7.916 0.198 RESID 89 (Y): N 123.043 123.043 125.084 -2.041 RESID 89 (Y): HA 4.026 4.026 4.554 -0.528 RESID 89 (Y): C 173.155 173.155 173.589 -0.434 RESID 89 (Y): CA 57.493 57.493 57.424 0.069 RESID 89 (Y): CB 39.829 39.829 42.410 -2.581 RESID 89 (Y): H 8.176 8.176 8.998 -0.822 RESID 90 (R): N 129.004 129.004 127.113 1.891 RESID 90 (R): HA 4.398 4.398 4.524 -0.126 RESID 90 (R): CA 51.548 51.548 51.758 -0.210 RESID 90 (R): CB 30.882 30.882 30.230 0.652 RESID 90 (R): H 7.078 7.078 7.840 -0.762 RESID 91 (P): HA 4.155 4.155 4.194 -0.039 RESID 91 (P): C 176.340 176.340 176.235 0.105 RESID 91 (P): CA 62.454 62.454 62.297 0.157 RESID 91 (P): CB 33.072 33.072 31.886 1.187 RESID 92 (K): N 119.682 119.682 123.624 -3.942 RESID 92 (K): CA 54.711 54.711 55.365 -0.654 RESID 92 (K): H 8.644 8.644 8.487 0.157 RESID 93 (R): C 178.899 178.899 178.381 0.518 RESID 93 (R): CA 59.125 59.125 58.667 0.458 RESID 94 (S): N 112.166 112.166 114.822 -2.656 RESID 94 (S): HA 4.176 4.176 4.367 -0.191 RESID 94 (S): C 175.776 175.776 175.110 0.666 RESID 94 (S): CA 60.031 60.031 60.423 -0.393 RESID 94 (S): CB 62.152 62.152 63.026 -0.874 RESID 94 (S): H 8.299 8.299 8.217 0.082 RESID 95 (L): N 122.179 122.179 119.532 2.647 RESID 95 (L): HA 4.651 4.651 4.737 -0.086 RESID 95 (L): C 175.381 175.381 177.056 -1.675 RESID 95 (L): CA 53.934 53.934 53.837 0.097 RESID 95 (L): CB 41.861 41.861 40.422 1.439 RESID 95 (L): H 7.159 7.159 7.422 -0.263 RESID 96 (Q): N 118.834 118.834 119.800 -0.966 RESID 96 (Q): HA 4.030 4.030 4.130 -0.100 RESID 96 (Q): C 177.751 177.751 177.679 0.072 RESID 96 (Q): CA 60.705 60.705 58.947 1.758 RESID 96 (Q): CB 28.822 28.822 28.300 0.522 RESID 96 (Q): H 7.329 7.329 7.630 -0.301 RESID 97 (K): N 116.469 116.469 119.744 -3.275 RESID 97 (K): HA 4.060 4.060 4.129 -0.069 RESID 97 (K): C 179.164 179.164 178.752 0.412 RESID 97 (K): CA 59.430 59.430 58.693 0.737 RESID 97 (K): CB 31.511 31.511 32.027 -0.516 RESID 97 (K): H 8.614 8.614 8.256 0.358 RESID 98 (Y): N 124.165 124.165 122.127 2.038 RESID 98 (Y): HA 4.079 4.079 4.120 -0.041 RESID 98 (Y): C 177.316 177.316 177.770 -0.454 RESID 98 (Y): CA 62.205 62.205 62.147 0.058 RESID 98 (Y): CB 37.162 37.162 38.439 -1.277 RESID 98 (Y): H 7.585 7.585 7.897 -0.312 RESID 99 (Y): N 117.955 117.955 117.119 0.836 RESID 99 (Y): HA 5.078 5.078 4.275 0.803 RESID 99 (Y): C 180.957 180.957 178.160 2.797 RESID 99 (Y): CA 57.741 57.741 61.867 -4.126 RESID 99 (Y): CB 37.083 37.083 37.813 -0.730 RESID 99 (Y): H 8.660 8.660 8.204 0.456 RESID 100 (E): N 118.796 118.796 120.325 -1.529 RESID 100 (E): HA 4.024 4.024 3.958 0.066 RESID 100 (E): C 178.571 178.571 178.693 -0.122 RESID 100 (E): CA 59.400 59.400 59.439 -0.039 RESID 100 (E): CB 29.660 29.660 29.631 0.029 RESID 100 (E): H 8.263 8.263 7.996 0.267 RESID 101 (A): N 123.346 123.346 121.304 2.042 RESID 101 (A): HA 4.244 4.244 4.224 0.019 RESID 101 (A): C 181.331 181.331 179.954 1.377 RESID 101 (A): CA 54.851 54.851 54.977 -0.126 RESID 101 (A): CB 18.559 18.559 18.570 -0.011 RESID 101 (A): H 7.966 7.966 8.179 -0.213 RESID 102 (V): N 120.241 120.241 118.529 1.712 RESID 102 (V): HA 3.713 3.713 3.518 0.195 RESID 102 (V): C 176.967 176.967 177.684 -0.717 RESID 102 (V): CA 67.433 67.433 66.141 1.292 RESID 102 (V): CB 31.721 31.721 31.620 0.101 RESID 102 (V): H 8.331 8.331 7.783 0.548 RESID 103 (K): N 120.001 120.001 120.958 -0.957 RESID 103 (K): HA 3.859 3.859 3.900 -0.041 RESID 103 (K): C 178.500 178.500 178.496 0.004 RESID 103 (K): CA 59.652 59.652 60.277 -0.625 RESID 103 (K): CB 32.040 32.040 32.383 -0.343 RESID 103 (K): H 8.201 8.201 8.174 0.027 RESID 104 (E): N 116.335 116.335 116.727 -0.392 RESID 104 (E): HA 3.928 3.928 4.130 -0.202 RESID 104 (E): C 178.645 178.645 178.166 0.479 RESID 104 (E): CA 59.110 59.110 59.034 0.076 RESID 104 (E): CB 29.607 29.607 29.020 0.587 RESID 104 (E): H 7.909 7.909 8.005 -0.096 RESID 105 (E): N 119.210 119.210 117.759 1.451 RESID 105 (E): HA 3.844 3.844 4.225 -0.381 RESID 105 (E): C 178.613 178.613 177.994 0.619 RESID 105 (E): CA 58.162 58.162 57.305 0.857 RESID 105 (E): CB 29.754 29.754 29.736 0.018 RESID 105 (E): H 7.257 7.257 7.645 -0.388 RESID 106 (L): N 117.408 117.408 119.152 -1.744 RESID 106 (L): HA 3.976 3.976 4.142 -0.166 RESID 106 (L): C 178.646 178.646 178.855 -0.209 RESID 106 (L): CA 56.699 56.699 57.417 -0.718 RESID 106 (L): CB 40.455 40.455 42.107 -1.652 RESID 106 (L): H 8.169 8.169 7.680 0.489 RESID 107 (D): N 119.073 119.073 119.137 -0.064 RESID 107 (D): HA 4.521 4.521 4.398 0.123 RESID 107 (D): C 177.069 177.069 178.003 -0.934 RESID 107 (D): CA 55.099 55.099 57.707 -2.608 RESID 107 (D): CB 40.670 40.670 40.447 0.223 RESID 107 (D): H 8.003 8.003 8.667 -0.664 RESID 108 (R): N 120.705 120.705 118.175 2.530 RESID 108 (R): HA 4.067 4.067 4.098 -0.031 RESID 108 (R): C 176.990 176.990 177.304 -0.314 RESID 108 (R): CA 57.517 57.517 58.240 -0.723 RESID 108 (R): CB 30.407 30.407 29.979 0.428 RESID 108 (R): H 7.603 7.603 7.804 -0.201 RESID 109 (D): N 120.246 120.246 118.060 2.186 RESID 109 (D): HA 4.521 4.521 4.486 0.035 RESID 109 (D): C 176.630 176.630 177.805 -1.175 RESID 109 (D): CA 55.028 55.028 56.535 -1.507 RESID 109 (D): CB 40.936 40.936 40.979 -0.043 RESID 109 (D): H 8.226 8.226 7.785 0.441 RESID 110 (I): N 120.386 120.386 118.480 1.906 RESID 110 (I): HA 3.987 3.987 3.821 0.166 RESID 110 (I): C 176.996 176.996 177.660 -0.664 RESID 110 (I): CA 62.241 62.241 63.451 -1.210 RESID 110 (I): CB 38.359 38.359 38.568 -0.209 RESID 110 (I): H 7.863 7.863 7.237 0.626 RESID 111 (V): N 122.548 122.548 115.134 7.414 RESID 111 (V): HA 3.946 3.946 3.571 0.375 RESID 111 (V): C 176.938 176.938 176.087 0.851 RESID 111 (V): CA 63.499 63.499 65.081 -1.582 RESID 111 (V): CB 32.223 32.223 30.688 1.535 RESID 111 (V): H 8.016 8.016 8.048 -0.032 RESID 112 (S): N 117.984 117.984 112.658 5.326 RESID 112 (S): HA 4.317 4.317 4.632 -0.315 RESID 112 (S): C 175.154 175.154 172.490 2.664 RESID 112 (S): CA 59.025 59.025 57.931 1.094 RESID 112 (S): CB 63.419 63.419 64.529 -1.110 RESID 112 (S): H 8.187 8.187 8.031 0.156 RESID 113 (K): N 122.727 122.727 118.655 4.072 RESID 113 (K): HA 4.209 4.209 4.451 -0.242 RESID 113 (K): C 176.713 176.713 175.732 0.981 RESID 113 (K): CA 56.844 56.844 56.138 0.707 RESID 113 (K): CB 32.794 32.794 33.728 -0.934 RESID 113 (K): H 8.152 8.152 8.254 -0.102 RESID 114 (N): N 118.886 118.886 119.452 -0.566 RESID 114 (N): C 175.227 175.227 173.930 1.297 RESID 114 (N): CA 53.549 53.549 53.578 -0.029 RESID 114 (N): H 8.261 8.261 8.185 0.076 RESID 115 (N): N 119.345 119.345 120.615 -1.270 RESID 115 (N): C 174.896 174.896 174.601 0.295 RESID 115 (N): CA 53.476 53.476 53.454 0.022 RESID 115 (N): H 8.257 8.257 8.258 -0.001 RESID 116 (A): N 123.669 123.669 122.449 1.220 RESID 116 (A): HA 4.254 4.254 4.535 -0.281 RESID 116 (A): C 177.567 177.567 177.852 -0.285 RESID 116 (A): CA 52.678 52.678 51.531 1.147 RESID 116 (A): CB 19.243 19.243 19.974 -0.731 RESID 116 (A): H 8.094 8.094 7.598 0.496 RESID 117 (E): N 120.083 120.083 120.493 -0.410 RESID 117 (E): C 175.564 175.564 177.189 -1.625 RESID 117 (E): CA 56.602 56.602 57.490 -0.888 RESID 117 (E): H 8.221 8.221 8.565 -0.344 N HA C CA CB H RESID 3 (M): -1.592 -0.069 -1.299 -3.588 0.021 0.124 RESID 4 (G): 6.820 ----- -0.190 0.498 ----- -0.118 RESID 5 (N): -0.359 -0.185 -1.551 -0.708 -0.940 0.744 RESID 6 (E): -0.334 0.140 -1.446 -1.570 -0.055 0.370 RESID 7 (Y): 3.999 -0.554 -0.560 2.548 1.646 0.944 RESID 8 (K): 1.707 0.010 -1.186 -2.168 1.349 0.414 RESID 9 (D): 1.984 -0.008 -0.526 -1.187 1.245 -0.476 RESID 10 (N): 1.677 0.088 -0.590 -1.337 -0.283 0.132 RESID 11 (A): -1.604 0.112 ----- 1.293 1.003 0.826 RESID 12 (Y): ----- 0.054 3.002 -0.190 -0.041 ----- RESID 13 (I): -4.993 -0.145 0.412 1.399 -0.929 0.660 RESID 14 (Y): -3.950 -0.117 -1.277 -0.794 0.578 0.397 RESID 15 (I): 0.163 -0.113 -2.113 1.169 1.903 0.233 RESID 16 (G): -1.236 ----- -0.732 -0.517 ----- 1.435 RESID 17 (N): -4.113 -0.274 -0.180 -1.097 0.103 0.001 RESID 18 (L): -10.303 -0.543 1.268 0.329 -2.094 -0.493 RESID 19 (N): 3.670 -0.281 1.558 1.112 -0.971 -0.032 RESID 20 (R): 3.282 -0.194 -0.649 -0.089 -0.673 0.295 RESID 21 (E): 1.589 -0.021 0.251 0.558 1.518 0.562 RESID 22 (L): -5.131 0.196 1.804 0.560 -0.721 -0.539 RESID 23 (T): 0.936 -0.502 -0.544 0.479 0.164 -0.317 RESID 24 (E): -2.348 -0.513 -0.449 2.896 -1.633 0.684 RESID 25 (G): -3.362 ----- -0.773 0.522 ----- -0.133 RESID 26 (D): -0.623 0.152 -0.634 -0.520 0.871 0.327 RESID 27 (I): -1.022 -0.277 -0.121 0.663 -0.415 0.632 RESID 28 (L): -1.627 -0.345 1.000 0.481 -0.406 0.314 RESID 29 (T): 3.036 -0.121 -0.063 -0.448 -0.120 0.417 RESID 30 (V): -0.722 0.171 0.619 0.128 1.530 0.321 RESID 31 (F): -5.403 -0.384 2.216 1.102 -0.791 0.678 RESID 32 (S): 4.082 0.855 -2.956 -0.528 0.038 -0.075 RESID 33 (E): -1.937 -0.162 -0.934 -0.289 0.638 -0.862 RESID 34 (Y): -6.116 -0.049 -2.100 0.499 1.489 -0.766 RESID 35 (G): -2.677 ----- -3.392 -0.277 ----- -0.540 RESID 36 (V): 5.749 -0.061 ----- 1.337 0.752 0.981 RESID 37 (P): ----- -0.178 -0.085 0.074 1.653 ----- RESID 38 (V): -5.666 -0.205 -0.058 1.121 -1.523 1.366 RESID 39 (D): -2.435 -0.060 0.044 1.197 1.199 -0.748 RESID 40 (V): 1.130 0.248 -3.557 -0.142 -0.516 -0.732 RESID 41 (I): -4.720 0.619 1.361 1.876 ----- -0.134 RESID 42 (L): 0.202 -0.293 -1.367 -0.417 -1.161 0.015 RESID 43 (S): -0.007 -0.658 0.168 0.084 -0.128 -0.491 RESID 44 (R): 2.726 -0.411 -0.916 -0.731 0.770 0.209 RESID 45 (D): 0.491 -0.415 0.159 -0.448 1.620 -0.102 RESID 46 (E): 2.267 -0.362 -1.604 0.043 -0.084 0.226 RESID 47 (N): -2.385 0.213 0.071 -0.034 2.012 0.353 RESID 48 (T): -5.448 -0.006 1.606 -0.535 1.758 0.426 RESID 49 (G): 1.963 ----- -0.431 0.209 ----- 0.629 RESID 50 (E): 0.921 -0.366 0.403 1.393 -0.227 -0.298 RESID 51 (S): -2.982 -0.056 2.682 -1.059 1.774 -0.083 RESID 52 (Q): -1.671 0.407 0.821 -2.335 0.341 0.471 RESID 53 (G): -0.074 ----- -1.112 2.237 ----- 1.229 RESID 54 (F): -6.522 0.347 -1.817 0.371 -1.574 -0.132 RESID 55 (A): 2.131 0.136 -1.595 -2.021 ----- 0.870 RESID 56 (Y): -3.749 0.215 1.024 -1.394 0.570 -0.161 RESID 57 (L): -1.554 -0.156 -2.119 0.958 0.838 0.092 RESID 58 (K): 0.124 0.272 1.391 0.114 1.712 -0.676 RESID 59 (Y): 3.475 0.243 1.845 2.651 1.492 1.193 RESID 60 (E): -1.840 -0.669 -0.009 2.794 0.574 0.134 RESID 61 (D): -9.121 0.267 1.477 -2.668 1.218 -0.599 RESID 62 (Q): 2.141 -0.014 0.919 -0.108 -1.202 0.214 RESID 63 (R): 1.552 -0.242 0.631 0.574 -0.237 0.968 RESID 64 (S): -0.288 -0.334 -1.514 0.331 -0.408 -1.449 RESID 65 (T): -3.179 -0.645 -1.162 0.541 -0.320 -0.293 RESID 66 (I): -2.023 -0.456 -0.693 -0.398 4.632 -0.505 RESID 67 (L): -4.128 0.079 1.462 -0.914 0.487 -0.771 RESID 68 (A): -0.161 -0.481 -0.497 0.317 0.646 -0.186 RESID 69 (V): 0.176 -0.341 0.585 0.608 -0.161 0.266 RESID 70 (D): -1.797 -0.106 -0.333 -0.016 -0.637 0.017 RESID 71 (N): -4.561 -0.020 -0.574 0.020 1.510 -0.782 RESID 72 (L): 0.578 0.162 0.536 -0.246 1.146 0.314 RESID 73 (N): 0.322 -0.347 0.482 1.569 1.145 -0.209 RESID 74 (G): 2.299 ----- -1.065 0.532 ----- 0.167 RESID 75 (F): 0.722 -0.103 0.027 0.018 1.060 0.097 RESID 76 (K): -1.797 -0.277 -0.614 1.037 1.242 -0.417 RESID 77 (I): -4.151 -0.023 1.169 -0.967 0.936 -1.028 RESID 78 (G): 2.622 ----- 0.293 2.112 ----- 0.682 RESID 79 (G): 0.246 ----- -0.627 -0.045 ----- 0.350 RESID 80 (R): -2.139 -0.061 0.058 0.263 1.024 -0.196 RESID 81 (A): 0.463 -0.700 0.128 0.218 -0.737 0.183 RESID 82 (L): 1.001 -0.048 0.858 1.115 0.557 0.246 RESID 83 (K): -0.528 ----- 0.135 0.635 ----- -0.871 RESID 84 (I): 1.783 0.508 -1.197 0.379 1.492 0.056 RESID 85 (D): -1.284 -0.150 0.135 -0.697 0.086 0.161 RESID 86 (H): 1.268 ----- ----- 0.806 -0.466 0.098 RESID 87 (T): -1.887 0.081 -1.151 -0.483 -0.657 0.052 RESID 88 (F): -1.310 -0.017 0.462 0.118 -0.060 0.198 RESID 89 (Y): -2.041 -0.528 -0.434 0.069 -2.581 -0.822 RESID 90 (R): 1.891 -0.126 ----- -0.210 0.652 -0.762 RESID 91 (P): ----- -0.039 0.105 0.157 1.187 ----- RESID 92 (K): -3.942 ----- ----- -0.654 ----- 0.157 RESID 93 (R): ----- ----- 0.518 0.458 ----- ----- RESID 94 (S): -2.656 -0.191 0.666 -0.393 -0.874 0.082 RESID 95 (L): 2.647 -0.086 -1.675 0.097 1.439 -0.263 RESID 96 (Q): -0.966 -0.100 0.072 1.758 0.522 -0.301 RESID 97 (K): -3.275 -0.069 0.412 0.737 -0.516 0.358 RESID 98 (Y): 2.038 -0.041 -0.454 0.058 -1.277 -0.312 RESID 99 (Y): 0.836 0.803 2.797 -4.126 -0.730 0.456 RESID 100 (E): -1.529 0.066 -0.122 -0.039 0.029 0.267 RESID 101 (A): 2.042 0.019 1.377 -0.126 -0.011 -0.213 RESID 102 (V): 1.712 0.195 -0.717 1.292 0.101 0.548 RESID 103 (K): -0.957 -0.041 0.004 -0.625 -0.343 0.027 RESID 104 (E): -0.392 -0.202 0.479 0.076 0.587 -0.096 RESID 105 (E): 1.451 -0.381 0.619 0.857 0.018 -0.388 RESID 106 (L): -1.744 -0.166 -0.209 -0.718 -1.652 0.489 RESID 107 (D): -0.064 0.123 -0.934 -2.608 0.223 -0.664 RESID 108 (R): 2.530 -0.031 -0.314 -0.723 0.428 -0.201 RESID 109 (D): 2.186 0.035 -1.175 -1.507 -0.043 0.441 RESID 110 (I): 1.906 0.166 -0.664 -1.210 -0.209 0.626 RESID 111 (V): 7.414 0.375 0.851 -1.582 1.535 -0.032 RESID 112 (S): 5.326 -0.315 2.664 1.094 -1.110 0.156 RESID 113 (K): 4.072 -0.242 0.981 0.707 -0.934 -0.102 RESID 114 (N): -0.566 ----- 1.297 -0.029 ----- 0.076 RESID 115 (N): -1.270 ----- 0.295 0.022 ----- -0.001 RESID 116 (A): 1.220 -0.281 -0.285 1.147 -0.731 0.496 RESID 117 (E): -0.410 ----- -1.625 -0.888 ----- -0.344 DATA CS_STAT_INFO N RMS: 3.068 ppm Count: 111 Average Difference: 0.451 +/- 3.048 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 118 Average Difference: 0.049 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.215 ppm Count: 111 Average Difference: 0.103 +/- 1.216 ppm DATA CS_STAT_INFO CA RMS: 1.182 ppm Count: 116 Average Difference: -0.040 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 1.126 ppm Count: 99 Average Difference: -0.254 +/- 1.102 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 111 Average Difference: -0.065 +/- 0.532 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.286 4.286 4.873 -0.587 RESID 2 (A): C 177.853 177.853 176.613 1.240 RESID 2 (A): CA 52.661 52.661 52.518 0.143 RESID 2 (A): CB 19.308 19.308 19.750 -0.442 RESID 3 (M): N 119.404 119.404 120.651 -1.247 RESID 3 (M): HA 4.435 4.435 4.755 -0.320 RESID 3 (M): C 176.731 176.731 176.829 -0.098 RESID 3 (M): CA 55.503 55.503 55.827 -0.324 RESID 3 (M): CB 32.795 32.795 34.114 -1.319 RESID 3 (M): H 8.530 8.530 8.680 -0.150 RESID 4 (G): N 109.968 109.968 109.700 0.268 RESID 4 (G): C 174.057 174.057 174.346 -0.289 RESID 4 (G): CA 45.363 45.363 44.819 0.544 RESID 4 (G): H 8.414 8.414 7.956 0.458 RESID 5 (N): N 118.659 118.659 121.733 -3.074 RESID 5 (N): HA 4.606 4.606 4.498 0.108 RESID 5 (N): C 175.443 175.443 176.435 -0.992 RESID 5 (N): CA 53.530 53.530 54.964 -1.434 RESID 5 (N): CB 38.876 38.876 38.503 0.373 RESID 5 (N): H 8.326 8.326 8.828 -0.502 RESID 6 (E): N 120.909 120.909 118.490 2.419 RESID 6 (E): HA 4.097 4.097 4.026 0.071 RESID 6 (E): C 176.261 176.261 176.727 -0.466 RESID 6 (E): CA 57.171 57.171 57.969 -0.798 RESID 6 (E): CB 29.715 29.715 28.500 1.215 RESID 6 (E): H 8.633 8.633 8.887 -0.254 RESID 7 (Y): N 120.283 120.283 115.121 5.162 RESID 7 (Y): HA 4.440 4.440 5.056 -0.616 RESID 7 (Y): C 175.789 175.789 174.682 1.107 RESID 7 (Y): CA 58.061 58.061 57.477 0.584 RESID 7 (Y): CB 38.193 38.193 39.050 -0.857 RESID 7 (Y): H 8.069 8.069 7.595 0.474 RESID 8 (K): N 121.780 121.780 120.354 1.426 RESID 8 (K): HA 4.107 4.107 4.428 -0.321 RESID 8 (K): C 175.970 175.970 177.618 -1.648 RESID 8 (K): CA 56.550 56.550 57.529 -0.979 RESID 8 (K): CB 33.141 33.141 34.222 -1.081 RESID 8 (K): H 7.868 7.868 7.679 0.189 RESID 9 (D): N 119.825 119.825 119.581 0.244 RESID 9 (D): HA 4.577 4.577 4.572 0.005 RESID 9 (D): C 175.979 175.979 177.672 -1.693 RESID 9 (D): CA 54.608 54.608 57.526 -2.918 RESID 9 (D): CB 41.455 41.455 40.807 0.648 RESID 9 (D): H 8.164 8.164 8.587 -0.423 RESID 10 (N): N 119.410 119.410 118.180 1.230 RESID 10 (N): HA 4.935 4.935 4.963 -0.028 RESID 10 (N): C 174.654 174.654 174.717 -0.063 RESID 10 (N): CA 52.792 52.792 53.184 -0.392 RESID 10 (N): CB 38.554 38.554 37.933 0.621 RESID 10 (N): H 8.284 8.284 8.283 0.001 RESID 11 (A): N 122.716 122.716 123.499 -0.783 RESID 11 (A): HA 4.521 4.521 4.240 0.281 RESID 11 (A): CA 53.148 53.148 52.473 0.675 RESID 11 (A): CB 19.223 19.223 17.701 1.522 RESID 11 (A): H 8.260 8.260 7.196 1.064 RESID 12 (Y): HA 4.943 4.943 5.279 -0.336 RESID 12 (Y): C 177.075 177.075 174.286 2.789 RESID 12 (Y): CA 57.314 57.314 57.348 -0.034 RESID 12 (Y): CB 42.614 42.614 42.730 -0.116 RESID 13 (I): N 114.211 114.211 118.560 -4.349 RESID 13 (I): HA 4.981 4.981 5.239 -0.258 RESID 13 (I): C 174.500 174.500 174.135 0.365 RESID 13 (I): CA 60.380 60.380 58.830 1.550 RESID 13 (I): CB 39.792 39.792 41.382 -1.589 RESID 13 (I): H 9.358 9.358 9.014 0.344 RESID 14 (Y): N 124.891 124.891 127.632 -2.741 RESID 14 (Y): HA 4.579 4.579 4.940 -0.361 RESID 14 (Y): C 173.192 173.192 174.092 -0.900 RESID 14 (Y): CA 56.202 56.202 57.355 -1.153 RESID 14 (Y): CB 40.163 40.163 40.265 -0.102 RESID 14 (Y): H 9.163 9.163 9.128 0.035 RESID 15 (I): N 127.801 127.801 126.428 1.373 RESID 15 (I): HA 4.210 4.210 5.132 -0.922 RESID 15 (I): C 173.823 173.823 175.789 -1.966 RESID 15 (I): CA 59.616 59.616 58.978 0.638 RESID 15 (I): CB 39.735 39.735 41.391 -1.656 RESID 15 (I): H 8.569 8.569 8.387 0.182 RESID 16 (G): N 112.441 112.441 111.463 0.978 RESID 16 (G): C 173.159 173.159 173.715 -0.556 RESID 16 (G): CA 43.244 43.244 43.179 0.065 RESID 16 (G): H 9.354 9.354 7.863 1.491 RESID 17 (N): N 114.797 114.797 118.549 -3.752 RESID 17 (N): HA 4.347 4.347 4.639 -0.292 RESID 17 (N): C 174.834 174.834 175.376 -0.542 RESID 17 (N): CA 53.214 53.214 53.445 -0.231 RESID 17 (N): CB 37.826 37.826 38.392 -0.566 RESID 17 (N): H 8.552 8.552 8.566 -0.014 RESID 18 (L): N 114.526 114.526 125.509 -10.983 RESID 18 (L): HA 3.994 3.994 4.423 -0.429 RESID 18 (L): C 177.948 177.948 175.869 2.079 RESID 18 (L): CA 53.772 53.772 53.658 0.114 RESID 18 (L): CB 42.385 42.385 43.448 -1.063 RESID 18 (L): H 7.743 7.743 8.043 -0.300 RESID 19 (N): N 122.718 122.718 117.796 4.922 RESID 19 (N): HA 4.302 4.302 4.618 -0.316 RESID 19 (N): C 178.040 178.040 177.286 0.754 RESID 19 (N): CA 54.421 54.421 53.350 1.071 RESID 19 (N): CB 38.580 38.580 39.502 -0.922 RESID 19 (N): H 8.758 8.758 8.561 0.197 RESID 20 (R): N 128.821 128.821 125.097 3.724 RESID 20 (R): HA 3.790 3.790 4.120 -0.330 RESID 20 (R): C 175.566 175.566 176.529 -0.963 RESID 20 (R): CA 58.775 58.775 58.337 0.438 RESID 20 (R): CB 29.642 29.642 29.432 0.210 RESID 20 (R): H 8.997 8.997 8.750 0.247 RESID 21 (E): N 117.438 117.438 118.177 -0.739 RESID 21 (E): HA 4.214 4.214 4.363 -0.149 RESID 21 (E): C 177.076 177.076 176.201 0.875 RESID 21 (E): CA 56.677 56.677 55.869 0.808 RESID 21 (E): CB 30.451 30.451 30.271 0.180 RESID 21 (E): H 9.043 9.043 8.289 0.754 RESID 22 (L): N 116.311 116.311 122.098 -5.787 RESID 22 (L): HA 4.491 4.491 4.280 0.211 RESID 22 (L): C 178.389 178.389 176.712 1.677 RESID 22 (L): CA 55.496 55.496 54.441 1.055 RESID 22 (L): CB 42.148 42.148 41.719 0.429 RESID 22 (L): H 7.183 7.183 7.647 -0.464 RESID 23 (T): N 113.850 113.850 116.942 -3.092 RESID 23 (T): HA 4.289 4.289 4.605 -0.316 RESID 23 (T): C 175.229 175.229 175.626 -0.397 RESID 23 (T): CA 59.895 59.895 59.449 0.446 RESID 23 (T): CB 71.989 71.989 70.950 1.039 RESID 23 (T): H 8.743 8.743 8.977 -0.234 RESID 24 (E): N 119.724 119.724 119.727 -0.003 RESID 24 (E): HA 3.591 3.591 4.041 -0.450 RESID 24 (E): C 178.597 178.597 178.755 -0.158 RESID 24 (E): CA 63.490 63.490 59.761 3.729 RESID 24 (E): CB 27.433 27.433 29.311 -1.878 RESID 24 (E): H 9.641 9.641 8.908 0.733 RESID 25 (G): N 104.430 104.430 107.664 -3.234 RESID 25 (G): C 175.425 175.425 175.623 -0.198 RESID 25 (G): CA 47.334 47.334 46.782 0.552 RESID 25 (G): H 8.423 8.423 7.805 0.618 RESID 26 (D): N 123.128 123.128 123.500 -0.372 RESID 26 (D): HA 4.530 4.530 4.381 0.149 RESID 26 (D): C 177.878 177.878 178.638 -0.760 RESID 26 (D): CA 57.429 57.429 57.784 -0.355 RESID 26 (D): CB 41.612 41.612 40.801 0.811 RESID 26 (D): H 7.859 7.859 7.553 0.306 RESID 27 (I): N 118.864 118.864 120.369 -1.505 RESID 27 (I): HA 3.534 3.534 3.769 -0.235 RESID 27 (I): C 178.225 178.225 178.362 -0.137 RESID 27 (I): CA 65.627 65.627 65.031 0.596 RESID 27 (I): CB 37.614 37.614 38.001 -0.387 RESID 27 (I): H 8.055 8.055 7.957 0.098 RESID 28 (L): N 119.416 119.416 120.991 -1.575 RESID 28 (L): HA 3.861 3.861 4.108 -0.247 RESID 28 (L): C 179.884 179.884 178.562 1.322 RESID 28 (L): CA 58.758 58.758 58.459 0.298 RESID 28 (L): CB 41.137 41.137 41.636 -0.499 RESID 28 (L): H 8.423 8.423 8.373 0.050 RESID 29 (T): N 119.586 119.586 116.230 3.356 RESID 29 (T): HA 3.790 3.790 3.874 -0.084 RESID 29 (T): C 176.530 176.530 176.761 -0.231 RESID 29 (T): CA 67.322 67.322 67.258 0.064 RESID 29 (T): CB 68.372 68.372 68.750 -0.378 RESID 29 (T): H 8.552 8.552 7.976 0.576 RESID 30 (V): N 119.948 119.948 120.583 -0.635 RESID 30 (V): HA 3.601 3.601 3.578 0.023 RESID 30 (V): C 178.670 178.670 177.915 0.755 RESID 30 (V): CA 66.081 66.081 65.924 0.157 RESID 30 (V): CB 32.993 32.993 31.111 1.881 RESID 30 (V): H 7.959 7.959 8.159 -0.200 RESID 31 (F): N 113.636 113.636 117.213 -3.577 RESID 31 (F): HA 4.006 4.006 4.502 -0.496 RESID 31 (F): C 180.133 180.133 177.846 2.287 RESID 31 (F): CA 62.266 62.266 60.247 2.019 RESID 31 (F): CB 37.711 37.711 38.658 -0.947 RESID 31 (F): H 8.726 8.726 7.855 0.871 RESID 32 (S): N 119.746 119.746 116.637 3.109 RESID 32 (S): HA 5.107 5.107 4.215 0.892 RESID 32 (S): C 173.450 173.450 176.827 -3.377 RESID 32 (S): CA 61.440 61.440 61.417 0.023 RESID 32 (S): CB 62.690 62.690 62.582 0.108 RESID 32 (S): H 8.564 8.564 8.510 0.054 RESID 33 (E): N 118.689 118.689 120.926 -2.237 RESID 33 (E): HA 3.854 3.854 4.005 -0.151 RESID 33 (E): C 176.471 176.471 177.498 -1.027 RESID 33 (E): CA 57.997 57.997 58.318 -0.321 RESID 33 (E): CB 29.503 29.503 29.240 0.263 RESID 33 (E): H 6.733 6.733 7.742 -1.009 RESID 34 (Y): N 111.313 111.313 117.482 -6.169 RESID 34 (Y): HA 4.469 4.469 4.471 -0.002 RESID 34 (Y): C 174.351 174.351 176.510 -2.159 RESID 34 (Y): CA 57.940 57.940 57.062 0.877 RESID 34 (Y): CB 39.557 39.557 38.401 1.155 RESID 34 (Y): H 6.662 6.662 7.359 -0.697 RESID 35 (G): N 106.055 106.055 107.430 -1.375 RESID 35 (G): C 170.709 170.709 174.559 -3.850 RESID 35 (G): CA 45.230 45.230 45.743 -0.513 RESID 35 (G): H 7.302 7.302 7.928 -0.626 RESID 36 (V): N 121.596 121.596 120.887 0.709 RESID 36 (V): HA 4.492 4.492 4.448 0.044 RESID 36 (V): CA 59.912 59.912 59.099 0.813 RESID 36 (V): CB 33.632 33.632 32.937 0.695 RESID 36 (V): H 8.595 8.595 7.664 0.931 RESID 37 (P): HA 4.499 4.499 4.688 -0.189 RESID 37 (P): C 176.150 176.150 176.088 0.062 RESID 37 (P): CA 62.320 62.320 62.349 -0.029 RESID 37 (P): CB 31.945 31.945 31.439 0.506 RESID 38 (V): N 114.135 114.135 122.380 -8.245 RESID 38 (V): HA 4.436 4.436 4.504 -0.068 RESID 38 (V): C 175.124 175.124 175.260 -0.136 RESID 38 (V): CA 60.488 60.488 59.417 1.071 RESID 38 (V): CB 32.560 32.560 33.492 -0.932 RESID 38 (V): H 9.006 9.006 7.861 1.145 RESID 39 (D): N 118.095 118.095 121.113 -3.018 RESID 39 (D): HA 4.626 4.626 4.607 0.019 RESID 39 (D): C 174.577 174.577 174.993 -0.416 RESID 39 (D): CA 54.706 54.706 55.013 -0.307 RESID 39 (D): CB 43.495 43.495 42.639 0.856 RESID 39 (D): H 7.454 7.454 8.051 -0.597 RESID 40 (V): N 121.566 121.566 123.419 -1.853 RESID 40 (V): HA 4.897 4.897 4.515 0.382 RESID 40 (V): C 170.928 170.928 174.284 -3.356 RESID 40 (V): CA 60.729 60.729 60.934 -0.205 RESID 40 (V): CB 34.373 34.373 35.165 -0.792 RESID 40 (V): H 7.576 7.576 8.241 -0.665 RESID 41 (I): N 125.247 125.247 130.426 -5.179 RESID 41 (I): HA 4.752 4.752 4.742 0.010 RESID 41 (I): C 175.440 175.440 174.307 1.133 RESID 41 (I): CA 61.609 61.609 60.274 1.335 RESID 41 (I): H 8.929 8.929 9.296 -0.367 RESID 42 (L): N 128.791 128.791 129.038 -0.247 RESID 42 (L): HA 4.387 4.387 4.536 -0.149 RESID 42 (L): C 174.979 174.979 175.269 -0.290 RESID 42 (L): CA 53.345 53.345 53.760 -0.415 RESID 42 (L): CB 43.298 43.298 43.187 0.111 RESID 42 (L): H 8.309 8.309 8.985 -0.676 RESID 43 (S): N 122.753 122.753 121.666 1.087 RESID 43 (S): HA 3.821 3.821 4.187 -0.366 RESID 43 (S): C 173.870 173.870 173.421 0.449 RESID 43 (S): CA 59.707 59.707 58.968 0.739 RESID 43 (S): CB 62.714 62.714 62.638 0.076 RESID 43 (S): H 8.317 8.317 8.140 0.177 RESID 44 (R): N 128.068 128.068 125.786 2.282 RESID 44 (R): HA 4.763 4.763 4.752 0.011 RESID 44 (R): C 175.094 175.094 174.806 0.288 RESID 44 (R): CA 54.100 54.100 54.550 -0.450 RESID 44 (R): CB 34.218 34.218 34.607 -0.389 RESID 44 (R): H 8.152 8.152 8.040 0.112 RESID 45 (D): N 123.595 123.595 121.052 2.543 RESID 45 (D): HA 4.172 4.172 4.535 -0.363 RESID 45 (D): C 177.467 177.467 177.154 0.313 RESID 45 (D): CA 54.898 54.898 53.902 0.996 RESID 45 (D): CB 43.568 43.568 42.767 0.801 RESID 45 (D): H 8.628 8.628 8.714 -0.086 RESID 46 (E): N 125.161 125.161 124.086 1.075 RESID 46 (E): HA 3.843 3.843 4.107 -0.264 RESID 46 (E): C 175.690 175.690 176.871 -1.181 RESID 46 (E): CA 58.861 58.861 58.454 0.407 RESID 46 (E): CB 29.636 29.636 29.868 -0.232 RESID 46 (E): H 9.013 9.013 8.953 0.060 RESID 47 (N): N 115.135 115.135 116.824 -1.689 RESID 47 (N): HA 4.842 4.842 4.736 0.106 RESID 47 (N): C 176.655 176.655 177.040 -0.385 RESID 47 (N): CA 54.897 54.897 54.656 0.241 RESID 47 (N): CB 40.141 40.141 39.308 0.833 RESID 47 (N): H 8.926 8.926 8.259 0.667 RESID 48 (T): N 107.544 107.544 112.206 -4.662 RESID 48 (T): HA 4.400 4.400 4.403 -0.003 RESID 48 (T): C 176.484 176.484 175.711 0.773 RESID 48 (T): CA 61.513 61.513 62.880 -1.367 RESID 48 (T): CB 71.189 71.189 69.672 1.517 RESID 48 (T): H 8.455 8.455 8.814 -0.359 RESID 49 (G): N 111.753 111.753 109.516 2.237 RESID 49 (G): C 173.167 173.167 173.318 -0.151 RESID 49 (G): CA 45.628 45.628 44.944 0.684 RESID 49 (G): H 8.607 8.607 7.787 0.820 RESID 50 (E): N 119.978 119.978 119.548 0.430 RESID 50 (E): HA 4.071 4.071 4.337 -0.266 RESID 50 (E): C 176.629 176.629 175.615 1.014 RESID 50 (E): CA 56.500 56.500 55.643 0.857 RESID 50 (E): CB 30.927 30.927 30.357 0.570 RESID 50 (E): H 7.796 7.796 8.045 -0.249 RESID 51 (S): N 115.672 115.672 118.069 -2.397 RESID 51 (S): HA 4.205 4.205 4.379 -0.174 RESID 51 (S): C 176.532 176.532 174.760 1.772 RESID 51 (S): CA 58.320 58.320 59.737 -1.417 RESID 51 (S): CB 64.596 64.596 63.495 1.101 RESID 51 (S): H 8.889 8.889 8.572 0.317 RESID 52 (Q): N 123.139 123.139 125.761 -2.622 RESID 52 (Q): HA 4.421 4.421 4.221 0.200 RESID 52 (Q): C 177.396 177.396 176.676 0.720 RESID 52 (Q): CA 55.051 55.051 56.104 -1.053 RESID 52 (Q): CB 29.874 29.874 28.873 1.001 RESID 52 (Q): H 9.078 9.078 8.558 0.520 RESID 53 (G): N 105.904 105.904 107.022 -1.118 RESID 53 (G): C 172.046 172.046 173.502 -1.456 RESID 53 (G): CA 46.550 46.550 44.846 1.704 RESID 53 (G): H 8.851 8.851 8.233 0.618 RESID 54 (F): N 111.888 111.888 111.786 0.102 RESID 54 (F): HA 5.253 5.253 4.981 0.272 RESID 54 (F): C 171.570 171.570 172.694 -1.124 RESID 54 (F): CA 55.592 55.592 55.680 -0.088 RESID 54 (F): CB 40.806 40.806 39.589 1.217 RESID 54 (F): H 6.827 6.827 7.081 -0.254 RESID 55 (A): N 121.888 121.888 118.793 3.095 RESID 55 (A): HA 5.032 5.032 4.810 0.222 RESID 55 (A): C 172.957 172.957 174.261 -1.304 RESID 55 (A): CA 49.477 49.477 51.051 -1.574 RESID 55 (A): H 8.927 8.927 8.057 0.870 RESID 56 (Y): N 115.049 115.049 115.458 -0.409 RESID 56 (Y): HA 5.602 5.602 5.825 -0.223 RESID 56 (Y): C 175.162 175.162 174.422 0.740 RESID 56 (Y): CA 55.444 55.444 56.532 -1.088 RESID 56 (Y): CB 42.189 42.189 43.456 -1.267 RESID 56 (Y): H 9.020 9.020 9.092 -0.072 RESID 57 (L): N 122.745 122.745 121.168 1.577 RESID 57 (L): HA 4.713 4.713 4.959 -0.246 RESID 57 (L): C 172.371 172.371 174.323 -1.952 RESID 57 (L): CA 54.712 54.712 54.441 0.271 RESID 57 (L): CB 46.754 46.754 46.558 0.196 RESID 57 (L): H 8.706 8.706 8.839 -0.133 RESID 58 (K): N 125.469 125.469 126.098 -0.629 RESID 58 (K): HA 4.467 4.467 4.483 -0.016 RESID 58 (K): C 175.152 175.152 173.838 1.314 RESID 58 (K): CA 54.494 54.494 54.391 0.103 RESID 58 (K): CB 36.479 36.479 34.650 1.829 RESID 58 (K): H 7.948 7.948 8.910 -0.962 RESID 59 (Y): N 126.261 126.261 121.564 4.697 RESID 59 (Y): HA 5.003 5.003 4.713 0.290 RESID 59 (Y): C 176.020 176.020 174.167 1.853 RESID 59 (Y): CA 57.992 57.992 54.739 3.253 RESID 59 (Y): CB 41.715 41.715 40.663 1.052 RESID 59 (Y): H 8.957 8.957 7.800 1.157 RESID 60 (E): N 120.342 120.342 123.188 -2.846 RESID 60 (E): HA 3.839 3.839 4.471 -0.632 RESID 60 (E): C 175.346 175.346 175.486 -0.140 RESID 60 (E): CA 59.057 59.057 56.135 2.922 RESID 60 (E): CB 30.653 30.653 30.317 0.336 RESID 60 (E): H 8.845 8.845 8.737 0.108 RESID 61 (D): N 116.193 116.193 124.302 -8.109 RESID 61 (D): HA 4.915 4.915 4.627 0.288 RESID 61 (D): C 176.659 176.659 175.449 1.210 RESID 61 (D): CA 51.856 51.856 54.448 -2.592 RESID 61 (D): CB 43.726 43.726 42.235 1.491 RESID 61 (D): H 7.922 7.922 8.255 -0.333 RESID 62 (Q): N 125.812 125.812 122.515 3.297 RESID 62 (Q): HA 4.221 4.221 4.198 0.023 RESID 62 (Q): C 178.430 178.430 177.489 0.941 RESID 62 (Q): CA 58.449 58.449 58.463 -0.014 RESID 62 (Q): CB 28.076 28.076 29.023 -0.947 RESID 62 (Q): H 8.964 8.964 8.726 0.238 RESID 63 (R): N 120.943 120.943 120.486 0.457 RESID 63 (R): HA 3.979 3.979 4.207 -0.228 RESID 63 (R): C 179.350 179.350 178.260 1.090 RESID 63 (R): CA 59.398 59.398 57.875 1.523 RESID 63 (R): CB 29.466 29.466 29.744 -0.278 RESID 63 (R): H 8.965 8.965 8.190 0.775 RESID 64 (S): N 115.358 115.358 114.327 1.031 RESID 64 (S): HA 3.898 3.898 4.009 -0.111 RESID 64 (S): C 174.444 174.444 176.181 -1.737 RESID 64 (S): CA 62.459 62.459 62.212 0.247 RESID 64 (S): CB 62.040 62.040 62.573 -0.533 RESID 64 (S): H 8.065 8.065 9.277 -1.212 RESID 65 (T): N 113.614 113.614 115.609 -1.995 RESID 65 (T): HA 3.751 3.751 4.355 -0.604 RESID 65 (T): C 175.357 175.357 176.718 -1.361 RESID 65 (T): CA 66.292 66.292 65.604 0.688 RESID 65 (T): CB 68.457 68.457 68.757 -0.300 RESID 65 (T): H 7.484 7.484 7.722 -0.238 RESID 66 (I): N 120.736 120.736 122.910 -2.174 RESID 66 (I): HA 3.653 3.653 3.950 -0.297 RESID 66 (I): C 177.518 177.518 178.078 -0.560 RESID 66 (I): CA 64.014 64.014 64.741 -0.727 RESID 66 (I): CB 42.194 42.194 37.578 4.616 RESID 66 (I): H 6.976 6.976 7.418 -0.442 RESID 67 (L): N 117.584 117.584 122.165 -4.581 RESID 67 (L): HA 3.921 3.921 4.034 -0.113 RESID 67 (L): C 179.650 179.650 178.564 1.086 RESID 67 (L): CA 57.452 57.452 58.229 -0.777 RESID 67 (L): CB 42.172 42.172 41.586 0.586 RESID 67 (L): H 7.006 7.006 8.457 -1.451 RESID 68 (A): N 121.025 121.025 119.497 1.528 RESID 68 (A): HA 3.285 3.285 3.770 -0.485 RESID 68 (A): C 179.216 179.216 179.777 -0.561 RESID 68 (A): CA 55.564 55.564 54.958 0.606 RESID 68 (A): CB 18.852 18.852 18.402 0.450 RESID 68 (A): H 8.121 8.121 8.044 0.077 RESID 69 (V): N 117.799 117.799 119.306 -1.507 RESID 69 (V): HA 3.243 3.243 3.727 -0.484 RESID 69 (V): C 178.541 178.541 178.075 0.466 RESID 69 (V): CA 67.237 67.237 66.841 0.396 RESID 69 (V): CB 31.679 31.679 31.500 0.179 RESID 69 (V): H 8.012 8.012 7.743 0.269 RESID 70 (D): N 117.013 117.013 118.149 -1.136 RESID 70 (D): HA 4.339 4.339 4.407 -0.068 RESID 70 (D): C 178.330 178.330 177.671 0.659 RESID 70 (D): CA 57.131 57.131 56.803 0.328 RESID 70 (D): CB 40.465 40.465 40.544 -0.079 RESID 70 (D): H 8.216 8.216 8.610 -0.394 RESID 71 (N): N 112.777 112.777 116.514 -3.737 RESID 71 (N): HA 4.587 4.587 4.649 -0.062 RESID 71 (N): C 176.314 176.314 176.325 -0.011 RESID 71 (N): CA 55.474 55.474 54.698 0.776 RESID 71 (N): CB 40.592 40.592 39.674 0.918 RESID 71 (N): H 7.582 7.582 7.774 -0.192 RESID 72 (L): N 116.551 116.551 116.619 -0.068 RESID 72 (L): HA 4.494 4.494 4.375 0.119 RESID 72 (L): C 177.500 177.500 177.327 0.173 RESID 72 (L): CA 54.590 54.590 55.187 -0.597 RESID 72 (L): CB 42.862 42.862 42.703 0.159 RESID 72 (L): H 8.201 8.201 8.123 0.078 RESID 73 (N): N 118.974 118.974 118.943 0.031 RESID 73 (N): HA 4.392 4.392 4.745 -0.353 RESID 73 (N): C 177.151 177.151 176.765 0.386 RESID 73 (N): CA 56.276 56.276 55.171 1.105 RESID 73 (N): CB 38.853 38.853 38.246 0.607 RESID 73 (N): H 7.406 7.406 8.117 -0.711 RESID 74 (G): N 116.478 116.478 114.907 1.571 RESID 74 (G): C 172.756 172.756 173.818 -1.062 RESID 74 (G): CA 45.662 45.662 45.135 0.527 RESID 74 (G): H 9.106 9.106 9.043 0.063 RESID 75 (F): N 123.853 123.853 122.115 1.738 RESID 75 (F): HA 4.328 4.328 4.549 -0.221 RESID 75 (F): C 175.065 175.065 174.745 0.320 RESID 75 (F): CA 58.371 58.371 57.796 0.575 RESID 75 (F): CB 40.947 40.947 41.009 -0.062 RESID 75 (F): H 8.074 8.074 7.934 0.140 RESID 76 (K): N 126.700 126.700 127.497 -0.797 RESID 76 (K): HA 4.536 4.536 4.973 -0.437 RESID 76 (K): C 175.395 175.395 175.520 -0.125 RESID 76 (K): CA 56.227 56.227 55.101 1.126 RESID 76 (K): CB 32.969 32.969 32.240 0.729 RESID 76 (K): H 7.766 7.766 7.704 0.062 RESID 77 (I): N 120.686 120.686 127.287 -6.601 RESID 77 (I): HA 4.231 4.231 4.159 0.072 RESID 77 (I): C 177.605 177.605 176.033 1.572 RESID 77 (I): CA 59.981 59.981 60.768 -0.787 RESID 77 (I): CB 40.409 40.409 39.642 0.767 RESID 77 (I): H 8.005 8.005 8.926 -0.921 RESID 78 (G): N 118.352 118.352 116.317 2.035 RESID 78 (G): C 175.639 175.639 174.978 0.661 RESID 78 (G): CA 47.227 47.227 44.931 2.296 RESID 78 (G): H 9.800 9.800 8.998 0.802 RESID 79 (G): N 104.167 104.167 105.573 -1.406 RESID 79 (G): C 173.371 173.371 173.861 -0.490 RESID 79 (G): CA 45.037 45.037 45.036 0.001 RESID 79 (G): H 8.795 8.795 8.400 0.395 RESID 80 (R): N 119.090 119.090 118.154 0.936 RESID 80 (R): HA 4.590 4.590 4.579 0.011 RESID 80 (R): C 174.563 174.563 173.967 0.596 RESID 80 (R): CA 54.615 54.615 54.554 0.061 RESID 80 (R): CB 33.487 33.487 33.541 -0.054 RESID 80 (R): H 7.281 7.281 7.104 0.177 RESID 81 (A): N 126.039 126.039 124.472 1.567 RESID 81 (A): HA 4.216 4.216 5.395 -1.179 RESID 81 (A): C 177.149 177.149 176.893 0.256 RESID 81 (A): CA 51.081 51.081 50.372 0.709 RESID 81 (A): CB 19.226 19.226 20.265 -1.039 RESID 81 (A): H 8.651 8.651 8.449 0.202 RESID 82 (L): N 125.451 125.451 123.664 1.787 RESID 82 (L): HA 4.390 4.390 4.440 -0.050 RESID 82 (L): C 177.498 177.498 176.493 1.005 RESID 82 (L): CA 56.065 56.065 54.355 1.710 RESID 82 (L): CB 43.267 43.267 42.691 0.576 RESID 82 (L): H 8.805 8.805 8.807 -0.002 RESID 83 (K): N 123.253 123.253 126.105 -2.852 RESID 83 (K): C 174.892 174.892 174.995 -0.103 RESID 83 (K): CA 54.892 54.892 55.514 -0.622 RESID 83 (K): H 7.768 7.768 8.808 -1.040 RESID 84 (I): N 125.577 125.577 125.376 0.201 RESID 84 (I): HA 5.581 5.581 5.245 0.336 RESID 84 (I): C 174.901 174.901 175.706 -0.805 RESID 84 (I): CA 58.803 58.803 58.077 0.726 RESID 84 (I): CB 40.306 40.306 38.233 2.073 RESID 84 (I): H 8.616 8.616 8.461 0.155 RESID 85 (D): N 125.373 125.373 126.610 -1.237 RESID 85 (D): HA 4.909 4.909 5.085 -0.176 RESID 85 (D): C 174.826 174.826 174.902 -0.076 RESID 85 (D): CA 52.372 52.372 51.897 0.475 RESID 85 (D): CB 45.290 45.290 44.720 0.570 RESID 85 (D): H 8.907 8.907 8.943 -0.036 RESID 86 (H): N 121.396 121.396 122.633 -1.237 RESID 86 (H): CA 57.540 57.540 57.120 0.420 RESID 86 (H): CB 30.985 30.985 30.259 0.726 RESID 86 (H): H 8.970 8.970 8.931 0.039 RESID 87 (T): N 116.761 116.761 118.898 -2.137 RESID 87 (T): HA 4.652 4.652 4.638 0.014 RESID 87 (T): C 171.272 171.272 172.989 -1.717 RESID 87 (T): CA 60.710 60.710 60.892 -0.182 RESID 87 (T): CB 69.764 69.764 70.609 -0.845 RESID 87 (T): H 8.557 8.557 8.700 -0.143 RESID 88 (F): N 120.343 120.343 126.010 -5.667 RESID 88 (F): HA 5.273 5.273 4.849 0.424 RESID 88 (F): C 174.288 174.288 173.222 1.066 RESID 88 (F): CA 55.959 55.959 56.609 -0.650 RESID 88 (F): CB 41.079 41.079 40.169 0.910 RESID 88 (F): H 8.114 8.114 8.561 -0.447 RESID 89 (Y): N 123.043 123.043 128.462 -5.419 RESID 89 (Y): HA 4.026 4.026 4.148 -0.122 RESID 89 (Y): C 173.155 173.155 172.824 0.331 RESID 89 (Y): CA 57.493 57.493 56.564 0.929 RESID 89 (Y): CB 39.829 39.829 41.444 -1.615 RESID 89 (Y): H 8.176 8.176 7.661 0.515 RESID 90 (R): N 129.004 129.004 125.696 3.308 RESID 90 (R): HA 4.398 4.398 4.070 0.328 RESID 90 (R): CA 51.548 51.548 51.962 -0.414 RESID 90 (R): CB 30.882 30.882 30.628 0.254 RESID 90 (R): H 7.078 7.078 7.491 -0.413 RESID 91 (P): HA 4.155 4.155 4.098 0.057 RESID 91 (P): C 176.340 176.340 176.309 0.031 RESID 91 (P): CA 62.454 62.454 62.156 0.298 RESID 91 (P): CB 33.072 33.072 31.492 1.580 RESID 92 (K): N 119.682 119.682 123.366 -3.684 RESID 92 (K): CA 54.711 54.711 55.823 -1.112 RESID 92 (K): H 8.644 8.644 8.315 0.329 RESID 93 (R): C 178.899 178.899 177.684 1.215 RESID 93 (R): CA 59.125 59.125 58.737 0.388 RESID 94 (S): N 112.166 112.166 113.439 -1.273 RESID 94 (S): HA 4.176 4.176 4.358 -0.182 RESID 94 (S): C 175.776 175.776 175.181 0.595 RESID 94 (S): CA 60.031 60.031 60.310 -0.279 RESID 94 (S): CB 62.152 62.152 62.870 -0.718 RESID 94 (S): H 8.299 8.299 8.277 0.022 RESID 95 (L): N 122.179 122.179 121.840 0.339 RESID 95 (L): HA 4.651 4.651 4.807 -0.156 RESID 95 (L): C 175.381 175.381 177.234 -1.853 RESID 95 (L): CA 53.934 53.934 53.674 0.260 RESID 95 (L): CB 41.861 41.861 41.821 0.040 RESID 95 (L): H 7.159 7.159 7.568 -0.409 RESID 96 (Q): N 118.834 118.834 120.607 -1.773 RESID 96 (Q): HA 4.030 4.030 4.053 -0.023 RESID 96 (Q): C 177.751 177.751 177.611 0.140 RESID 96 (Q): CA 60.705 60.705 59.410 1.295 RESID 96 (Q): CB 28.822 28.822 28.338 0.484 RESID 96 (Q): H 7.329 7.329 7.679 -0.350 RESID 97 (K): N 116.469 116.469 119.866 -3.397 RESID 97 (K): HA 4.060 4.060 4.021 0.039 RESID 97 (K): C 179.164 179.164 178.983 0.181 RESID 97 (K): CA 59.430 59.430 59.032 0.398 RESID 97 (K): CB 31.511 31.511 31.537 -0.026 RESID 97 (K): H 8.614 8.614 8.368 0.246 RESID 98 (Y): N 124.165 124.165 121.127 3.038 RESID 98 (Y): HA 4.079 4.079 4.106 -0.027 RESID 98 (Y): C 177.316 177.316 177.901 -0.585 RESID 98 (Y): CA 62.205 62.205 61.859 0.346 RESID 98 (Y): CB 37.162 37.162 38.182 -1.020 RESID 98 (Y): H 7.585 7.585 7.691 -0.106 RESID 99 (Y): N 117.955 117.955 117.751 0.204 RESID 99 (Y): HA 5.078 5.078 3.931 1.147 RESID 99 (Y): C 180.957 180.957 178.629 2.328 RESID 99 (Y): CA 57.741 57.741 61.870 -4.130 RESID 99 (Y): CB 37.083 37.083 38.173 -1.090 RESID 99 (Y): H 8.660 8.660 8.261 0.399 RESID 100 (E): N 118.796 118.796 118.101 0.695 RESID 100 (E): HA 4.024 4.024 4.020 0.004 RESID 100 (E): C 178.571 178.571 178.999 -0.428 RESID 100 (E): CA 59.400 59.400 58.760 0.640 RESID 100 (E): CB 29.660 29.660 28.876 0.784 RESID 100 (E): H 8.263 8.263 8.667 -0.404 RESID 101 (A): N 123.346 123.346 122.887 0.459 RESID 101 (A): HA 4.244 4.244 4.042 0.202 RESID 101 (A): C 181.331 181.331 179.470 1.861 RESID 101 (A): CA 54.851 54.851 55.181 -0.330 RESID 101 (A): CB 18.559 18.559 18.377 0.183 RESID 101 (A): H 7.966 7.966 7.834 0.132 RESID 102 (V): N 120.241 120.241 118.535 1.706 RESID 102 (V): HA 3.713 3.713 3.355 0.358 RESID 102 (V): C 176.967 176.967 177.651 -0.684 RESID 102 (V): CA 67.433 67.433 66.510 0.923 RESID 102 (V): CB 31.721 31.721 31.163 0.558 RESID 102 (V): H 8.331 8.331 8.046 0.285 RESID 103 (K): N 120.001 120.001 120.650 -0.649 RESID 103 (K): HA 3.859 3.859 3.863 -0.004 RESID 103 (K): C 178.500 178.500 178.587 -0.087 RESID 103 (K): CA 59.652 59.652 60.238 -0.586 RESID 103 (K): CB 32.040 32.040 32.434 -0.393 RESID 103 (K): H 8.201 8.201 8.011 0.190 RESID 104 (E): N 116.335 116.335 117.824 -1.489 RESID 104 (E): HA 3.928 3.928 4.061 -0.133 RESID 104 (E): C 178.645 178.645 179.212 -0.567 RESID 104 (E): CA 59.110 59.110 59.054 0.056 RESID 104 (E): CB 29.607 29.607 29.064 0.544 RESID 104 (E): H 7.909 7.909 7.996 -0.087 RESID 105 (E): N 119.210 119.210 119.960 -0.750 RESID 105 (E): HA 3.844 3.844 4.113 -0.269 RESID 105 (E): C 178.613 178.613 179.462 -0.849 RESID 105 (E): CA 58.162 58.162 58.769 -0.607 RESID 105 (E): CB 29.754 29.754 29.445 0.309 RESID 105 (E): H 7.257 7.257 7.669 -0.412 RESID 106 (L): N 117.408 117.408 119.489 -2.081 RESID 106 (L): HA 3.976 3.976 4.161 -0.185 RESID 106 (L): C 178.646 178.646 179.071 -0.425 RESID 106 (L): CA 56.699 56.699 57.161 -0.462 RESID 106 (L): CB 40.455 40.455 41.888 -1.433 RESID 106 (L): H 8.169 8.169 7.931 0.238 RESID 107 (D): N 119.073 119.073 120.101 -1.028 RESID 107 (D): HA 4.521 4.521 4.261 0.260 RESID 107 (D): C 177.069 177.069 177.555 -0.486 RESID 107 (D): CA 55.099 55.099 57.288 -2.189 RESID 107 (D): CB 40.670 40.670 40.861 -0.191 RESID 107 (D): H 8.003 8.003 8.579 -0.576 RESID 108 (R): N 120.705 120.705 118.615 2.090 RESID 108 (R): HA 4.067 4.067 4.066 0.001 RESID 108 (R): C 176.990 176.990 178.266 -1.276 RESID 108 (R): CA 57.517 57.517 58.435 -0.918 RESID 108 (R): CB 30.407 30.407 29.990 0.417 RESID 108 (R): H 7.603 7.603 7.424 0.179 RESID 109 (D): N 120.246 120.246 118.952 1.294 RESID 109 (D): HA 4.521 4.521 4.494 0.027 RESID 109 (D): C 176.630 176.630 177.996 -1.366 RESID 109 (D): CA 55.028 55.028 56.727 -1.699 RESID 109 (D): CB 40.936 40.936 41.087 -0.151 RESID 109 (D): H 8.226 8.226 7.948 0.278 RESID 110 (I): N 120.386 120.386 119.451 0.935 RESID 110 (I): HA 3.987 3.987 3.871 0.116 RESID 110 (I): C 176.996 176.996 177.848 -0.852 RESID 110 (I): CA 62.241 62.241 63.742 -1.501 RESID 110 (I): CB 38.359 38.359 38.326 0.033 RESID 110 (I): H 7.863 7.863 7.383 0.480 RESID 111 (V): N 122.548 122.548 118.397 4.151 RESID 111 (V): HA 3.946 3.946 3.678 0.268 RESID 111 (V): C 176.938 176.938 176.598 0.340 RESID 111 (V): CA 63.499 63.499 65.197 -1.698 RESID 111 (V): CB 32.223 32.223 31.835 0.388 RESID 111 (V): H 8.016 8.016 7.951 0.065 RESID 112 (S): N 117.984 117.984 115.245 2.739 RESID 112 (S): HA 4.317 4.317 4.357 -0.040 RESID 112 (S): C 175.154 175.154 173.831 1.323 RESID 112 (S): CA 59.025 59.025 58.557 0.468 RESID 112 (S): CB 63.419 63.419 62.265 1.154 RESID 112 (S): H 8.187 8.187 7.703 0.484 RESID 113 (K): N 122.727 122.727 123.411 -0.684 RESID 113 (K): HA 4.209 4.209 3.958 0.251 RESID 113 (K): C 176.713 176.713 174.999 1.714 RESID 113 (K): CA 56.844 56.844 57.333 -0.488 RESID 113 (K): CB 32.794 32.794 31.058 1.736 RESID 113 (K): H 8.152 8.152 8.011 0.141 RESID 114 (N): N 118.886 118.886 122.186 -3.300 RESID 114 (N): C 175.227 175.227 176.071 -0.844 RESID 114 (N): CA 53.549 53.549 52.502 1.047 RESID 114 (N): H 8.261 8.261 8.732 -0.471 RESID 115 (N): N 119.345 119.345 116.968 2.377 RESID 115 (N): C 174.896 174.896 174.652 0.244 RESID 115 (N): CA 53.476 53.476 55.197 -1.722 RESID 115 (N): H 8.257 8.257 8.655 -0.398 RESID 116 (A): N 123.669 123.669 126.925 -3.256 RESID 116 (A): HA 4.254 4.254 4.263 -0.009 RESID 116 (A): C 177.567 177.567 176.839 0.728 RESID 116 (A): CA 52.678 52.678 52.916 -0.238 RESID 116 (A): CB 19.243 19.243 18.945 0.298 RESID 116 (A): H 8.094 8.094 8.015 0.079 RESID 117 (E): N 120.083 120.083 121.735 -1.652 RESID 117 (E): C 175.564 175.564 175.539 0.025 RESID 117 (E): CA 56.602 56.602 55.639 0.963 RESID 117 (E): H 8.221 8.221 8.428 -0.207 N HA C CA CB H RESID 3 (M): -1.247 -0.320 -0.098 -0.324 -1.319 -0.150 RESID 4 (G): 0.268 ----- -0.289 0.544 ----- 0.458 RESID 5 (N): -3.074 0.108 -0.992 -1.434 0.373 -0.502 RESID 6 (E): 2.419 0.071 -0.466 -0.798 1.215 -0.254 RESID 7 (Y): 5.162 -0.616 1.107 0.584 -0.857 0.474 RESID 8 (K): 1.426 -0.321 -1.648 -0.979 -1.081 0.189 RESID 9 (D): 0.244 0.005 -1.693 -2.918 0.648 -0.423 RESID 10 (N): 1.230 -0.028 -0.063 -0.392 0.621 0.001 RESID 11 (A): -0.783 0.281 ----- 0.675 1.522 1.064 RESID 12 (Y): ----- -0.336 2.789 -0.034 -0.116 ----- RESID 13 (I): -4.349 -0.258 0.365 1.550 -1.589 0.344 RESID 14 (Y): -2.741 -0.361 -0.900 -1.153 -0.102 0.035 RESID 15 (I): 1.373 -0.922 -1.966 0.638 -1.656 0.182 RESID 16 (G): 0.978 ----- -0.556 0.065 ----- 1.491 RESID 17 (N): -3.752 -0.292 -0.542 -0.231 -0.566 -0.014 RESID 18 (L): -10.983 -0.429 2.079 0.114 -1.063 -0.300 RESID 19 (N): 4.922 -0.316 0.754 1.071 -0.922 0.197 RESID 20 (R): 3.724 -0.330 -0.963 0.438 0.210 0.247 RESID 21 (E): -0.739 -0.149 0.875 0.808 0.180 0.754 RESID 22 (L): -5.787 0.211 1.677 1.055 0.429 -0.464 RESID 23 (T): -3.092 -0.316 -0.397 0.446 1.039 -0.234 RESID 24 (E): -0.003 -0.450 -0.158 3.729 -1.878 0.733 RESID 25 (G): -3.234 ----- -0.198 0.552 ----- 0.618 RESID 26 (D): -0.372 0.149 -0.760 -0.355 0.811 0.306 RESID 27 (I): -1.505 -0.235 -0.137 0.596 -0.387 0.098 RESID 28 (L): -1.575 -0.247 1.322 0.298 -0.499 0.050 RESID 29 (T): 3.356 -0.084 -0.231 0.064 -0.378 0.576 RESID 30 (V): -0.635 0.023 0.755 0.157 1.881 -0.200 RESID 31 (F): -3.577 -0.496 2.287 2.019 -0.947 0.871 RESID 32 (S): 3.109 0.892 -3.377 0.023 0.108 0.054 RESID 33 (E): -2.237 -0.151 -1.027 -0.321 0.263 -1.009 RESID 34 (Y): -6.169 -0.002 -2.159 0.877 1.155 -0.697 RESID 35 (G): -1.375 ----- -3.850 -0.513 ----- -0.626 RESID 36 (V): 0.709 0.044 ----- 0.813 0.695 0.931 RESID 37 (P): ----- -0.189 0.062 -0.029 0.506 ----- RESID 38 (V): -8.245 -0.068 -0.136 1.071 -0.932 1.145 RESID 39 (D): -3.018 0.019 -0.416 -0.307 0.856 -0.597 RESID 40 (V): -1.853 0.382 -3.356 -0.205 -0.792 -0.665 RESID 41 (I): -5.179 0.010 1.133 1.335 ----- -0.367 RESID 42 (L): -0.247 -0.149 -0.290 -0.415 0.111 -0.676 RESID 43 (S): 1.087 -0.366 0.449 0.739 0.076 0.177 RESID 44 (R): 2.282 0.011 0.288 -0.450 -0.389 0.112 RESID 45 (D): 2.543 -0.363 0.313 0.996 0.801 -0.086 RESID 46 (E): 1.075 -0.264 -1.181 0.407 -0.232 0.060 RESID 47 (N): -1.689 0.106 -0.385 0.241 0.833 0.667 RESID 48 (T): -4.662 -0.003 0.773 -1.367 1.517 -0.359 RESID 49 (G): 2.237 ----- -0.151 0.684 ----- 0.820 RESID 50 (E): 0.430 -0.266 1.014 0.857 0.570 -0.249 RESID 51 (S): -2.397 -0.174 1.772 -1.417 1.101 0.317 RESID 52 (Q): -2.622 0.200 0.720 -1.053 1.001 0.520 RESID 53 (G): -1.118 ----- -1.456 1.704 ----- 0.618 RESID 54 (F): 0.102 0.272 -1.124 -0.088 1.217 -0.254 RESID 55 (A): 3.095 0.222 -1.304 -1.574 ----- 0.870 RESID 56 (Y): -0.409 -0.223 0.740 -1.088 -1.267 -0.072 RESID 57 (L): 1.577 -0.246 -1.952 0.271 0.196 -0.133 RESID 58 (K): -0.629 -0.016 1.314 0.103 1.829 -0.962 RESID 59 (Y): 4.697 0.290 1.853 3.253 1.052 1.157 RESID 60 (E): -2.846 -0.632 -0.140 2.922 0.336 0.108 RESID 61 (D): -8.109 0.288 1.210 -2.592 1.491 -0.333 RESID 62 (Q): 3.297 0.023 0.941 -0.014 -0.947 0.238 RESID 63 (R): 0.457 -0.228 1.090 1.523 -0.278 0.775 RESID 64 (S): 1.031 -0.111 -1.737 0.247 -0.533 -1.212 RESID 65 (T): -1.995 -0.604 -1.361 0.688 -0.300 -0.238 RESID 66 (I): -2.174 -0.297 -0.560 -0.727 4.616 -0.442 RESID 67 (L): -4.581 -0.113 1.086 -0.777 0.586 -1.451 RESID 68 (A): 1.528 -0.485 -0.561 0.606 0.450 0.077 RESID 69 (V): -1.507 -0.484 0.466 0.396 0.179 0.269 RESID 70 (D): -1.136 -0.068 0.659 0.328 -0.079 -0.394 RESID 71 (N): -3.737 -0.062 -0.011 0.776 0.918 -0.192 RESID 72 (L): -0.068 0.119 0.173 -0.597 0.159 0.078 RESID 73 (N): 0.031 -0.353 0.386 1.105 0.607 -0.711 RESID 74 (G): 1.571 ----- -1.062 0.527 ----- 0.063 RESID 75 (F): 1.738 -0.221 0.320 0.575 -0.062 0.140 RESID 76 (K): -0.797 -0.437 -0.125 1.126 0.729 0.062 RESID 77 (I): -6.601 0.072 1.572 -0.787 0.767 -0.921 RESID 78 (G): 2.035 ----- 0.661 2.296 ----- 0.802 RESID 79 (G): -1.406 ----- -0.490 0.001 ----- 0.395 RESID 80 (R): 0.936 0.011 0.596 0.061 -0.054 0.177 RESID 81 (A): 1.567 -1.179 0.256 0.709 -1.039 0.202 RESID 82 (L): 1.787 -0.050 1.005 1.710 0.576 -0.002 RESID 83 (K): -2.852 ----- -0.103 -0.622 ----- -1.040 RESID 84 (I): 0.201 0.336 -0.805 0.726 2.073 0.155 RESID 85 (D): -1.237 -0.176 -0.076 0.475 0.570 -0.036 RESID 86 (H): -1.237 ----- ----- 0.420 0.726 0.039 RESID 87 (T): -2.137 0.014 -1.717 -0.182 -0.845 -0.143 RESID 88 (F): -5.667 0.424 1.066 -0.650 0.910 -0.447 RESID 89 (Y): -5.419 -0.122 0.331 0.929 -1.615 0.515 RESID 90 (R): 3.308 0.328 ----- -0.414 0.254 -0.413 RESID 91 (P): ----- 0.057 0.031 0.298 1.580 ----- RESID 92 (K): -3.684 ----- ----- -1.112 ----- 0.329 RESID 93 (R): ----- ----- 1.215 0.388 ----- ----- RESID 94 (S): -1.273 -0.182 0.595 -0.279 -0.718 0.022 RESID 95 (L): 0.339 -0.156 -1.853 0.260 0.040 -0.409 RESID 96 (Q): -1.773 -0.023 0.140 1.295 0.484 -0.350 RESID 97 (K): -3.397 0.039 0.181 0.398 -0.026 0.246 RESID 98 (Y): 3.038 -0.027 -0.585 0.346 -1.020 -0.106 RESID 99 (Y): 0.204 1.147 2.328 -4.130 -1.090 0.399 RESID 100 (E): 0.695 0.004 -0.428 0.640 0.784 -0.404 RESID 101 (A): 0.459 0.202 1.861 -0.330 0.183 0.132 RESID 102 (V): 1.706 0.358 -0.684 0.923 0.558 0.285 RESID 103 (K): -0.649 -0.004 -0.087 -0.586 -0.393 0.190 RESID 104 (E): -1.489 -0.133 -0.567 0.056 0.544 -0.087 RESID 105 (E): -0.750 -0.269 -0.849 -0.607 0.309 -0.412 RESID 106 (L): -2.081 -0.185 -0.425 -0.462 -1.433 0.238 RESID 107 (D): -1.028 0.260 -0.486 -2.189 -0.191 -0.576 RESID 108 (R): 2.090 0.001 -1.276 -0.918 0.417 0.179 RESID 109 (D): 1.294 0.027 -1.366 -1.699 -0.151 0.278 RESID 110 (I): 0.935 0.116 -0.852 -1.501 0.033 0.480 RESID 111 (V): 4.151 0.268 0.340 -1.698 0.388 0.065 RESID 112 (S): 2.739 -0.040 1.323 0.468 1.154 0.484 RESID 113 (K): -0.684 0.251 1.714 -0.488 1.736 0.141 RESID 114 (N): -3.300 ----- -0.844 1.047 ----- -0.471 RESID 115 (N): 2.377 ----- 0.244 -1.722 ----- -0.398 RESID 116 (A): -3.256 -0.009 0.728 -0.238 0.298 0.079 RESID 117 (E): -1.652 ----- 0.025 0.963 ----- -0.207 DATA CS_STAT_INFO N RMS: 2.983 ppm Count: 111 Average Difference: 0.723 +/- 2.907 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 118 Average Difference: 0.051 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.185 ppm Count: 111 Average Difference: 0.045 +/- 1.190 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 116 Average Difference: -0.098 +/- 1.132 ppm DATA CS_STAT_INFO CB RMS: 0.993 ppm Count: 99 Average Difference: -0.193 +/- 0.979 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 111 Average Difference: -0.028 +/- 0.520 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.286 4.286 4.062 0.224 RESID 2 (A): C 177.853 177.853 178.147 -0.294 RESID 2 (A): CA 52.661 52.661 52.483 0.178 RESID 2 (A): CB 19.308 19.308 18.915 0.393 RESID 3 (M): N 119.404 119.404 119.491 -0.087 RESID 3 (M): HA 4.435 4.435 4.223 0.212 RESID 3 (M): C 176.731 176.731 177.506 -0.775 RESID 3 (M): CA 55.503 55.503 57.191 -1.688 RESID 3 (M): CB 32.795 32.795 32.479 0.316 RESID 3 (M): H 8.530 8.530 8.465 0.065 RESID 4 (G): N 109.968 109.968 103.363 6.605 RESID 4 (G): C 174.057 174.057 175.352 -1.295 RESID 4 (G): CA 45.363 45.363 45.053 0.310 RESID 4 (G): H 8.414 8.414 8.151 0.263 RESID 5 (N): N 118.659 118.659 118.965 -0.306 RESID 5 (N): HA 4.606 4.606 4.223 0.383 RESID 5 (N): C 175.443 175.443 175.409 0.034 RESID 5 (N): CA 53.530 53.530 54.482 -0.952 RESID 5 (N): CB 38.876 38.876 38.047 0.829 RESID 5 (N): H 8.326 8.326 8.597 -0.271 RESID 6 (E): N 120.909 120.909 116.486 4.423 RESID 6 (E): HA 4.097 4.097 4.353 -0.256 RESID 6 (E): C 176.261 176.261 175.381 0.880 RESID 6 (E): CA 57.171 57.171 55.718 1.453 RESID 6 (E): CB 29.715 29.715 30.046 -0.331 RESID 6 (E): H 8.633 8.633 7.765 0.868 RESID 7 (Y): N 120.283 120.283 116.627 3.656 RESID 7 (Y): HA 4.440 4.440 4.073 0.367 RESID 7 (Y): C 175.789 175.789 176.731 -0.942 RESID 7 (Y): CA 58.061 58.061 58.610 -0.549 RESID 7 (Y): CB 38.193 38.193 35.181 3.012 RESID 7 (Y): H 8.069 8.069 7.354 0.715 RESID 8 (K): N 121.780 121.780 119.053 2.727 RESID 8 (K): HA 4.107 4.107 3.993 0.114 RESID 8 (K): C 175.970 175.970 178.456 -2.486 RESID 8 (K): CA 56.550 56.550 58.992 -2.442 RESID 8 (K): CB 33.141 33.141 31.964 1.177 RESID 8 (K): H 7.868 7.868 8.170 -0.302 RESID 9 (D): N 119.825 119.825 117.487 2.338 RESID 9 (D): HA 4.577 4.577 4.452 0.125 RESID 9 (D): C 175.979 175.979 176.697 -0.718 RESID 9 (D): CA 54.608 54.608 56.395 -1.787 RESID 9 (D): CB 41.455 41.455 40.577 0.878 RESID 9 (D): H 8.164 8.164 8.718 -0.554 RESID 10 (N): N 119.410 119.410 117.171 2.239 RESID 10 (N): HA 4.935 4.935 4.967 -0.032 RESID 10 (N): C 174.654 174.654 174.145 0.509 RESID 10 (N): CA 52.792 52.792 53.101 -0.309 RESID 10 (N): CB 38.554 38.554 39.164 -0.610 RESID 10 (N): H 8.284 8.284 7.873 0.411 RESID 11 (A): N 122.716 122.716 123.799 -1.083 RESID 11 (A): HA 4.521 4.521 4.280 0.241 RESID 11 (A): CA 53.148 53.148 52.345 0.803 RESID 11 (A): CB 19.223 19.223 18.226 0.997 RESID 11 (A): H 8.260 8.260 7.219 1.041 RESID 12 (Y): HA 4.943 4.943 5.683 -0.740 RESID 12 (Y): C 177.075 177.075 175.362 1.713 RESID 12 (Y): CA 57.314 57.314 56.178 1.136 RESID 12 (Y): CB 42.614 42.614 43.294 -0.680 RESID 13 (I): N 114.211 114.211 116.480 -2.269 RESID 13 (I): HA 4.981 4.981 5.152 -0.171 RESID 13 (I): C 174.500 174.500 173.942 0.558 RESID 13 (I): CA 60.380 60.380 59.182 1.198 RESID 13 (I): CB 39.792 39.792 41.726 -1.934 RESID 13 (I): H 9.358 9.358 8.695 0.663 RESID 14 (Y): N 124.891 124.891 127.161 -2.270 RESID 14 (Y): HA 4.579 4.579 4.929 -0.350 RESID 14 (Y): C 173.192 173.192 174.144 -0.952 RESID 14 (Y): CA 56.202 56.202 56.252 -0.050 RESID 14 (Y): CB 40.163 40.163 40.130 0.033 RESID 14 (Y): H 9.163 9.163 8.938 0.225 RESID 15 (I): N 127.801 127.801 127.427 0.374 RESID 15 (I): HA 4.210 4.210 5.041 -0.831 RESID 15 (I): C 173.823 173.823 175.933 -2.110 RESID 15 (I): CA 59.616 59.616 59.342 0.274 RESID 15 (I): CB 39.735 39.735 40.336 -0.601 RESID 15 (I): H 8.569 8.569 8.428 0.141 RESID 16 (G): N 112.441 112.441 112.402 0.039 RESID 16 (G): C 173.159 173.159 173.679 -0.520 RESID 16 (G): CA 43.244 43.244 43.447 -0.203 RESID 16 (G): H 9.354 9.354 7.961 1.393 RESID 17 (N): N 114.797 114.797 119.791 -4.994 RESID 17 (N): HA 4.347 4.347 4.700 -0.353 RESID 17 (N): C 174.834 174.834 175.313 -0.479 RESID 17 (N): CA 53.214 53.214 54.148 -0.934 RESID 17 (N): CB 37.826 37.826 38.436 -0.610 RESID 17 (N): H 8.552 8.552 8.660 -0.108 RESID 18 (L): N 114.526 114.526 125.626 -11.100 RESID 18 (L): HA 3.994 3.994 4.509 -0.515 RESID 18 (L): C 177.948 177.948 176.015 1.933 RESID 18 (L): CA 53.772 53.772 53.621 0.151 RESID 18 (L): CB 42.385 42.385 43.856 -1.471 RESID 18 (L): H 7.743 7.743 8.234 -0.491 RESID 19 (N): N 122.718 122.718 117.476 5.242 RESID 19 (N): HA 4.302 4.302 4.607 -0.305 RESID 19 (N): C 178.040 178.040 177.027 1.013 RESID 19 (N): CA 54.421 54.421 52.866 1.555 RESID 19 (N): CB 38.580 38.580 39.534 -0.954 RESID 19 (N): H 8.758 8.758 8.691 0.067 RESID 20 (R): N 128.821 128.821 124.304 4.517 RESID 20 (R): HA 3.790 3.790 4.024 -0.234 RESID 20 (R): C 175.566 175.566 177.611 -2.045 RESID 20 (R): CA 58.775 58.775 58.686 0.089 RESID 20 (R): CB 29.642 29.642 30.008 -0.366 RESID 20 (R): H 8.997 8.997 8.797 0.200 RESID 21 (E): N 117.438 117.438 117.285 0.153 RESID 21 (E): HA 4.214 4.214 4.284 -0.070 RESID 21 (E): C 177.076 177.076 176.611 0.465 RESID 21 (E): CA 56.677 56.677 55.834 0.843 RESID 21 (E): CB 30.451 30.451 29.547 0.904 RESID 21 (E): H 9.043 9.043 8.020 1.023 RESID 22 (L): N 116.311 116.311 122.821 -6.510 RESID 22 (L): HA 4.491 4.491 4.381 0.110 RESID 22 (L): C 178.389 178.389 176.093 2.296 RESID 22 (L): CA 55.496 55.496 54.595 0.901 RESID 22 (L): CB 42.148 42.148 41.745 0.403 RESID 22 (L): H 7.183 7.183 7.580 -0.397 RESID 23 (T): N 113.850 113.850 114.719 -0.869 RESID 23 (T): HA 4.289 4.289 4.611 -0.322 RESID 23 (T): C 175.229 175.229 175.454 -0.225 RESID 23 (T): CA 59.895 59.895 59.719 0.175 RESID 23 (T): CB 71.989 71.989 71.493 0.496 RESID 23 (T): H 8.743 8.743 7.801 0.942 RESID 24 (E): N 119.724 119.724 121.550 -1.826 RESID 24 (E): HA 3.591 3.591 4.169 -0.578 RESID 24 (E): C 178.597 178.597 178.614 -0.017 RESID 24 (E): CA 63.490 63.490 59.094 4.396 RESID 24 (E): CB 27.433 27.433 28.691 -1.258 RESID 24 (E): H 9.641 9.641 9.073 0.568 RESID 25 (G): N 104.430 104.430 108.621 -4.191 RESID 25 (G): C 175.425 175.425 176.146 -0.721 RESID 25 (G): CA 47.334 47.334 46.824 0.510 RESID 25 (G): H 8.423 8.423 8.516 -0.093 RESID 26 (D): N 123.128 123.128 122.445 0.683 RESID 26 (D): HA 4.530 4.530 4.541 -0.011 RESID 26 (D): C 177.878 177.878 178.213 -0.335 RESID 26 (D): CA 57.429 57.429 56.397 1.032 RESID 26 (D): CB 41.612 41.612 40.892 0.720 RESID 26 (D): H 7.859 7.859 7.655 0.204 RESID 27 (I): N 118.864 118.864 120.632 -1.768 RESID 27 (I): HA 3.534 3.534 3.718 -0.184 RESID 27 (I): C 178.225 178.225 178.013 0.212 RESID 27 (I): CA 65.627 65.627 65.146 0.481 RESID 27 (I): CB 37.614 37.614 38.040 -0.426 RESID 27 (I): H 8.055 8.055 7.822 0.233 RESID 28 (L): N 119.416 119.416 120.814 -1.398 RESID 28 (L): HA 3.861 3.861 4.173 -0.312 RESID 28 (L): C 179.884 179.884 178.872 1.012 RESID 28 (L): CA 58.758 58.758 58.641 0.117 RESID 28 (L): CB 41.137 41.137 41.505 -0.368 RESID 28 (L): H 8.423 8.423 8.444 -0.021 RESID 29 (T): N 119.586 119.586 116.377 3.209 RESID 29 (T): HA 3.790 3.790 3.894 -0.104 RESID 29 (T): C 176.530 176.530 176.887 -0.357 RESID 29 (T): CA 67.322 67.322 66.978 0.344 RESID 29 (T): CB 68.372 68.372 68.436 -0.064 RESID 29 (T): H 8.552 8.552 7.739 0.813 RESID 30 (V): N 119.948 119.948 120.742 -0.794 RESID 30 (V): HA 3.601 3.601 3.408 0.193 RESID 30 (V): C 178.670 178.670 178.266 0.404 RESID 30 (V): CA 66.081 66.081 66.178 -0.097 RESID 30 (V): CB 32.993 32.993 31.339 1.654 RESID 30 (V): H 7.959 7.959 7.978 -0.019 RESID 31 (F): N 113.636 113.636 118.313 -4.677 RESID 31 (F): HA 4.006 4.006 4.494 -0.488 RESID 31 (F): C 180.133 180.133 177.080 3.053 RESID 31 (F): CA 62.266 62.266 60.654 1.612 RESID 31 (F): CB 37.711 37.711 38.293 -0.582 RESID 31 (F): H 8.726 8.726 7.874 0.852 RESID 32 (S): N 119.746 119.746 114.568 5.178 RESID 32 (S): HA 5.107 5.107 4.264 0.843 RESID 32 (S): C 173.450 173.450 175.642 -2.192 RESID 32 (S): CA 61.440 61.440 61.278 0.162 RESID 32 (S): CB 62.690 62.690 62.591 0.099 RESID 32 (S): H 8.564 8.564 8.259 0.305 RESID 33 (E): N 118.689 118.689 120.834 -2.145 RESID 33 (E): HA 3.854 3.854 4.042 -0.188 RESID 33 (E): C 176.471 176.471 177.466 -0.995 RESID 33 (E): CA 57.997 57.997 58.114 -0.117 RESID 33 (E): CB 29.503 29.503 29.228 0.275 RESID 33 (E): H 6.733 6.733 7.405 -0.672 RESID 34 (Y): N 111.313 111.313 117.933 -6.620 RESID 34 (Y): HA 4.469 4.469 4.531 -0.062 RESID 34 (Y): C 174.351 174.351 176.371 -2.020 RESID 34 (Y): CA 57.940 57.940 58.457 -0.517 RESID 34 (Y): CB 39.557 39.557 38.468 1.089 RESID 34 (Y): H 6.662 6.662 7.330 -0.668 RESID 35 (G): N 106.055 106.055 107.378 -1.323 RESID 35 (G): C 170.709 170.709 174.365 -3.656 RESID 35 (G): CA 45.230 45.230 45.278 -0.048 RESID 35 (G): H 7.302 7.302 7.542 -0.240 RESID 36 (V): N 121.596 121.596 116.756 4.840 RESID 36 (V): HA 4.492 4.492 4.613 -0.121 RESID 36 (V): CA 59.912 59.912 58.534 1.378 RESID 36 (V): CB 33.632 33.632 32.502 1.130 RESID 36 (V): H 8.595 8.595 7.587 1.008 RESID 37 (P): HA 4.499 4.499 4.708 -0.209 RESID 37 (P): C 176.150 176.150 176.339 -0.189 RESID 37 (P): CA 62.320 62.320 62.539 -0.219 RESID 37 (P): CB 31.945 31.945 30.884 1.060 RESID 38 (V): N 114.135 114.135 120.808 -6.673 RESID 38 (V): HA 4.436 4.436 4.479 -0.043 RESID 38 (V): C 175.124 175.124 175.310 -0.186 RESID 38 (V): CA 60.488 60.488 59.001 1.487 RESID 38 (V): CB 32.560 32.560 33.919 -1.359 RESID 38 (V): H 9.006 9.006 7.666 1.340 RESID 39 (D): N 118.095 118.095 122.352 -4.257 RESID 39 (D): HA 4.626 4.626 4.620 0.006 RESID 39 (D): C 174.577 174.577 174.847 -0.270 RESID 39 (D): CA 54.706 54.706 55.137 -0.431 RESID 39 (D): CB 43.495 43.495 41.150 2.345 RESID 39 (D): H 7.454 7.454 8.159 -0.705 RESID 40 (V): N 121.566 121.566 123.330 -1.764 RESID 40 (V): HA 4.897 4.897 4.486 0.411 RESID 40 (V): C 170.928 170.928 174.492 -3.564 RESID 40 (V): CA 60.729 60.729 60.293 0.436 RESID 40 (V): CB 34.373 34.373 33.851 0.522 RESID 40 (V): H 7.576 7.576 8.227 -0.651 RESID 41 (I): N 125.247 125.247 129.822 -4.575 RESID 41 (I): HA 4.752 4.752 4.306 0.446 RESID 41 (I): C 175.440 175.440 174.158 1.282 RESID 41 (I): CA 61.609 61.609 59.812 1.797 RESID 41 (I): H 8.929 8.929 9.078 -0.149 RESID 42 (L): N 128.791 128.791 129.337 -0.546 RESID 42 (L): HA 4.387 4.387 4.832 -0.445 RESID 42 (L): C 174.979 174.979 176.791 -1.812 RESID 42 (L): CA 53.345 53.345 54.230 -0.885 RESID 42 (L): CB 43.298 43.298 43.771 -0.473 RESID 42 (L): H 8.309 8.309 7.877 0.432 RESID 43 (S): N 122.753 122.753 123.378 -0.625 RESID 43 (S): HA 3.821 3.821 4.472 -0.651 RESID 43 (S): C 173.870 173.870 173.481 0.389 RESID 43 (S): CA 59.707 59.707 59.055 0.652 RESID 43 (S): CB 62.714 62.714 62.557 0.157 RESID 43 (S): H 8.317 8.317 9.087 -0.770 RESID 44 (R): N 128.068 128.068 124.529 3.539 RESID 44 (R): HA 4.763 4.763 5.292 -0.529 RESID 44 (R): C 175.094 175.094 175.460 -0.366 RESID 44 (R): CA 54.100 54.100 54.275 -0.175 RESID 44 (R): CB 34.218 34.218 34.598 -0.380 RESID 44 (R): H 8.152 8.152 7.786 0.366 RESID 45 (D): N 123.595 123.595 121.756 1.839 RESID 45 (D): HA 4.172 4.172 4.705 -0.533 RESID 45 (D): C 177.467 177.467 176.836 0.631 RESID 45 (D): CA 54.898 54.898 53.113 1.785 RESID 45 (D): CB 43.568 43.568 42.792 0.776 RESID 45 (D): H 8.628 8.628 8.324 0.304 RESID 46 (E): N 125.161 125.161 120.892 4.269 RESID 46 (E): HA 3.843 3.843 4.266 -0.423 RESID 46 (E): C 175.690 175.690 176.787 -1.097 RESID 46 (E): CA 58.861 58.861 58.306 0.555 RESID 46 (E): CB 29.636 29.636 29.381 0.255 RESID 46 (E): H 9.013 9.013 8.960 0.053 RESID 47 (N): N 115.135 115.135 117.371 -2.236 RESID 47 (N): HA 4.842 4.842 4.730 0.112 RESID 47 (N): C 176.655 176.655 176.781 -0.126 RESID 47 (N): CA 54.897 54.897 55.372 -0.475 RESID 47 (N): CB 40.141 40.141 39.031 1.110 RESID 47 (N): H 8.926 8.926 7.998 0.928 RESID 48 (T): N 107.544 107.544 111.708 -4.164 RESID 48 (T): HA 4.400 4.400 4.585 -0.185 RESID 48 (T): C 176.484 176.484 174.869 1.615 RESID 48 (T): CA 61.513 61.513 62.369 -0.856 RESID 48 (T): CB 71.189 71.189 69.999 1.191 RESID 48 (T): H 8.455 8.455 8.863 -0.408 RESID 49 (G): N 111.753 111.753 111.046 0.707 RESID 49 (G): C 173.167 173.167 173.544 -0.377 RESID 49 (G): CA 45.628 45.628 44.788 0.840 RESID 49 (G): H 8.607 8.607 7.942 0.665 RESID 50 (E): N 119.978 119.978 118.899 1.079 RESID 50 (E): HA 4.071 4.071 4.704 -0.633 RESID 50 (E): C 176.629 176.629 175.442 1.187 RESID 50 (E): CA 56.500 56.500 53.587 2.913 RESID 50 (E): CB 30.927 30.927 32.458 -1.531 RESID 50 (E): H 7.796 7.796 9.151 -1.355 RESID 51 (S): N 115.672 115.672 115.272 0.400 RESID 51 (S): HA 4.205 4.205 4.439 -0.234 RESID 51 (S): C 176.532 176.532 175.088 1.444 RESID 51 (S): CA 58.320 58.320 58.060 0.260 RESID 51 (S): CB 64.596 64.596 62.561 2.035 RESID 51 (S): H 8.889 8.889 8.721 0.168 RESID 52 (Q): N 123.139 123.139 124.646 -1.507 RESID 52 (Q): HA 4.421 4.421 4.031 0.390 RESID 52 (Q): C 177.396 177.396 176.350 1.046 RESID 52 (Q): CA 55.051 55.051 57.623 -2.572 RESID 52 (Q): CB 29.874 29.874 29.289 0.585 RESID 52 (Q): H 9.078 9.078 8.355 0.723 RESID 53 (G): N 105.904 105.904 105.292 0.612 RESID 53 (G): C 172.046 172.046 172.799 -0.753 RESID 53 (G): CA 46.550 46.550 44.351 2.199 RESID 53 (G): H 8.851 8.851 7.570 1.281 RESID 54 (F): N 111.888 111.888 118.043 -6.155 RESID 54 (F): HA 5.253 5.253 4.822 0.431 RESID 54 (F): C 171.570 171.570 173.442 -1.872 RESID 54 (F): CA 55.592 55.592 55.227 0.365 RESID 54 (F): CB 40.806 40.806 42.690 -1.884 RESID 54 (F): H 6.827 6.827 7.239 -0.412 RESID 55 (A): N 121.888 121.888 121.071 0.817 RESID 55 (A): HA 5.032 5.032 5.116 -0.084 RESID 55 (A): C 172.957 172.957 174.854 -1.897 RESID 55 (A): CA 49.477 49.477 51.134 -1.657 RESID 55 (A): H 8.927 8.927 8.311 0.616 RESID 56 (Y): N 115.049 115.049 121.004 -5.955 RESID 56 (Y): HA 5.602 5.602 5.704 -0.102 RESID 56 (Y): C 175.162 175.162 174.395 0.767 RESID 56 (Y): CA 55.444 55.444 56.689 -1.245 RESID 56 (Y): CB 42.189 42.189 41.197 0.993 RESID 56 (Y): H 9.020 9.020 9.257 -0.237 RESID 57 (L): N 122.745 122.745 124.919 -2.174 RESID 57 (L): HA 4.713 4.713 5.122 -0.409 RESID 57 (L): C 172.371 172.371 174.486 -2.115 RESID 57 (L): CA 54.712 54.712 53.512 1.200 RESID 57 (L): CB 46.754 46.754 46.002 0.752 RESID 57 (L): H 8.706 8.706 8.638 0.068 RESID 58 (K): N 125.469 125.469 126.373 -0.904 RESID 58 (K): HA 4.467 4.467 4.677 -0.210 RESID 58 (K): C 175.152 175.152 174.165 0.987 RESID 58 (K): CA 54.494 54.494 53.647 0.847 RESID 58 (K): CB 36.479 36.479 34.163 2.316 RESID 58 (K): H 7.948 7.948 8.800 -0.852 RESID 59 (Y): N 126.261 126.261 123.813 2.448 RESID 59 (Y): HA 5.003 5.003 4.811 0.192 RESID 59 (Y): C 176.020 176.020 173.964 2.056 RESID 59 (Y): CA 57.992 57.992 55.138 2.854 RESID 59 (Y): CB 41.715 41.715 40.587 1.128 RESID 59 (Y): H 8.957 8.957 7.262 1.695 RESID 60 (E): N 120.342 120.342 122.540 -2.198 RESID 60 (E): HA 3.839 3.839 4.381 -0.542 RESID 60 (E): C 175.346 175.346 175.478 -0.132 RESID 60 (E): CA 59.057 59.057 56.336 2.721 RESID 60 (E): CB 30.653 30.653 30.067 0.587 RESID 60 (E): H 8.845 8.845 8.689 0.156 RESID 61 (D): N 116.193 116.193 124.119 -7.926 RESID 61 (D): HA 4.915 4.915 4.619 0.296 RESID 61 (D): C 176.659 176.659 175.278 1.381 RESID 61 (D): CA 51.856 51.856 54.477 -2.621 RESID 61 (D): CB 43.726 43.726 42.105 1.621 RESID 61 (D): H 7.922 7.922 8.186 -0.264 RESID 62 (Q): N 125.812 125.812 123.675 2.137 RESID 62 (Q): HA 4.221 4.221 4.126 0.095 RESID 62 (Q): C 178.430 178.430 177.377 1.053 RESID 62 (Q): CA 58.449 58.449 58.814 -0.365 RESID 62 (Q): CB 28.076 28.076 29.038 -0.962 RESID 62 (Q): H 8.964 8.964 8.635 0.329 RESID 63 (R): N 120.943 120.943 119.634 1.309 RESID 63 (R): HA 3.979 3.979 4.121 -0.142 RESID 63 (R): C 179.350 179.350 178.321 1.029 RESID 63 (R): CA 59.398 59.398 59.158 0.240 RESID 63 (R): CB 29.466 29.466 29.462 0.004 RESID 63 (R): H 8.965 8.965 7.990 0.975 RESID 64 (S): N 115.358 115.358 115.858 -0.500 RESID 64 (S): HA 3.898 3.898 4.097 -0.199 RESID 64 (S): C 174.444 174.444 176.062 -1.618 RESID 64 (S): CA 62.459 62.459 62.014 0.445 RESID 64 (S): CB 62.040 62.040 62.271 -0.231 RESID 64 (S): H 8.065 8.065 9.301 -1.236 RESID 65 (T): N 113.614 113.614 115.489 -1.875 RESID 65 (T): HA 3.751 3.751 4.464 -0.713 RESID 65 (T): C 175.357 175.357 177.314 -1.957 RESID 65 (T): CA 66.292 66.292 65.329 0.963 RESID 65 (T): CB 68.457 68.457 68.820 -0.363 RESID 65 (T): H 7.484 7.484 7.713 -0.229 RESID 66 (I): N 120.736 120.736 123.246 -2.510 RESID 66 (I): HA 3.653 3.653 3.995 -0.342 RESID 66 (I): C 177.518 177.518 177.498 0.020 RESID 66 (I): CA 64.014 64.014 64.489 -0.475 RESID 66 (I): CB 42.194 42.194 37.672 4.522 RESID 66 (I): H 6.976 6.976 7.494 -0.518 RESID 67 (L): N 117.584 117.584 121.398 -3.814 RESID 67 (L): HA 3.921 3.921 3.840 0.081 RESID 67 (L): C 179.650 179.650 178.394 1.256 RESID 67 (L): CA 57.452 57.452 58.230 -0.778 RESID 67 (L): CB 42.172 42.172 41.842 0.330 RESID 67 (L): H 7.006 7.006 8.446 -1.440 RESID 68 (A): N 121.025 121.025 120.463 0.562 RESID 68 (A): HA 3.285 3.285 3.763 -0.478 RESID 68 (A): C 179.216 179.216 179.629 -0.413 RESID 68 (A): CA 55.564 55.564 54.984 0.580 RESID 68 (A): CB 18.852 18.852 18.226 0.626 RESID 68 (A): H 8.121 8.121 8.182 -0.061 RESID 69 (V): N 117.799 117.799 119.098 -1.299 RESID 69 (V): HA 3.243 3.243 3.616 -0.373 RESID 69 (V): C 178.541 178.541 178.018 0.523 RESID 69 (V): CA 67.237 67.237 67.272 -0.035 RESID 69 (V): CB 31.679 31.679 31.460 0.219 RESID 69 (V): H 8.012 8.012 7.662 0.350 RESID 70 (D): N 117.013 117.013 118.437 -1.424 RESID 70 (D): HA 4.339 4.339 4.399 -0.060 RESID 70 (D): C 178.330 178.330 177.909 0.421 RESID 70 (D): CA 57.131 57.131 57.221 -0.090 RESID 70 (D): CB 40.465 40.465 40.508 -0.043 RESID 70 (D): H 8.216 8.216 8.014 0.202 RESID 71 (N): N 112.777 112.777 117.425 -4.648 RESID 71 (N): HA 4.587 4.587 4.632 -0.045 RESID 71 (N): C 176.314 176.314 176.985 -0.671 RESID 71 (N): CA 55.474 55.474 55.595 -0.121 RESID 71 (N): CB 40.592 40.592 39.583 1.009 RESID 71 (N): H 7.582 7.582 8.071 -0.489 RESID 72 (L): N 116.551 116.551 118.324 -1.773 RESID 72 (L): HA 4.494 4.494 4.405 0.089 RESID 72 (L): C 177.500 177.500 176.719 0.781 RESID 72 (L): CA 54.590 54.590 55.064 -0.474 RESID 72 (L): CB 42.862 42.862 43.012 -0.150 RESID 72 (L): H 8.201 8.201 8.053 0.148 RESID 73 (N): N 118.974 118.974 118.749 0.225 RESID 73 (N): HA 4.392 4.392 4.731 -0.339 RESID 73 (N): C 177.151 177.151 176.863 0.288 RESID 73 (N): CA 56.276 56.276 54.807 1.469 RESID 73 (N): CB 38.853 38.853 38.124 0.729 RESID 73 (N): H 7.406 7.406 8.258 -0.852 RESID 74 (G): N 116.478 116.478 114.072 2.406 RESID 74 (G): C 172.756 172.756 173.828 -1.072 RESID 74 (G): CA 45.662 45.662 44.969 0.693 RESID 74 (G): H 9.106 9.106 9.056 0.050 RESID 75 (F): N 123.853 123.853 123.535 0.318 RESID 75 (F): HA 4.328 4.328 4.445 -0.117 RESID 75 (F): C 175.065 175.065 174.295 0.770 RESID 75 (F): CA 58.371 58.371 57.769 0.602 RESID 75 (F): CB 40.947 40.947 40.202 0.745 RESID 75 (F): H 8.074 8.074 8.146 -0.072 RESID 76 (K): N 126.700 126.700 128.877 -2.177 RESID 76 (K): HA 4.536 4.536 4.603 -0.067 RESID 76 (K): C 175.395 175.395 175.482 -0.087 RESID 76 (K): CA 56.227 56.227 55.379 0.848 RESID 76 (K): CB 32.969 32.969 32.378 0.591 RESID 76 (K): H 7.766 7.766 8.203 -0.437 RESID 77 (I): N 120.686 120.686 127.610 -6.924 RESID 77 (I): HA 4.231 4.231 4.143 0.088 RESID 77 (I): C 177.605 177.605 176.230 1.375 RESID 77 (I): CA 59.981 59.981 60.492 -0.512 RESID 77 (I): CB 40.409 40.409 39.389 1.020 RESID 77 (I): H 8.005 8.005 9.048 -1.043 RESID 78 (G): N 118.352 118.352 116.808 1.544 RESID 78 (G): C 175.639 175.639 174.965 0.674 RESID 78 (G): CA 47.227 47.227 45.332 1.895 RESID 78 (G): H 9.800 9.800 9.159 0.641 RESID 79 (G): N 104.167 104.167 104.752 -0.585 RESID 79 (G): C 173.371 173.371 173.971 -0.600 RESID 79 (G): CA 45.037 45.037 44.839 0.198 RESID 79 (G): H 8.795 8.795 8.321 0.474 RESID 80 (R): N 119.090 119.090 120.505 -1.415 RESID 80 (R): HA 4.590 4.590 4.633 -0.043 RESID 80 (R): C 174.563 174.563 174.404 0.159 RESID 80 (R): CA 54.615 54.615 53.572 1.043 RESID 80 (R): CB 33.487 33.487 32.574 0.913 RESID 80 (R): H 7.281 7.281 7.650 -0.369 RESID 81 (A): N 126.039 126.039 127.452 -1.413 RESID 81 (A): HA 4.216 4.216 4.914 -0.698 RESID 81 (A): C 177.149 177.149 177.102 0.047 RESID 81 (A): CA 51.081 51.081 50.919 0.162 RESID 81 (A): CB 19.226 19.226 19.881 -0.655 RESID 81 (A): H 8.651 8.651 8.523 0.128 RESID 82 (L): N 125.451 125.451 124.882 0.569 RESID 82 (L): HA 4.390 4.390 4.437 -0.047 RESID 82 (L): C 177.498 177.498 176.113 1.385 RESID 82 (L): CA 56.065 56.065 54.649 1.416 RESID 82 (L): CB 43.267 43.267 42.873 0.394 RESID 82 (L): H 8.805 8.805 8.745 0.060 RESID 83 (K): N 123.253 123.253 125.377 -2.124 RESID 83 (K): C 174.892 174.892 174.784 0.108 RESID 83 (K): CA 54.892 54.892 54.672 0.220 RESID 83 (K): H 7.768 7.768 8.658 -0.890 RESID 84 (I): N 125.577 125.577 126.564 -0.987 RESID 84 (I): HA 5.581 5.581 4.962 0.619 RESID 84 (I): C 174.901 174.901 175.492 -0.591 RESID 84 (I): CA 58.803 58.803 58.317 0.486 RESID 84 (I): CB 40.306 40.306 38.266 2.041 RESID 84 (I): H 8.616 8.616 8.583 0.033 RESID 85 (D): N 125.373 125.373 126.276 -0.903 RESID 85 (D): HA 4.909 4.909 5.015 -0.106 RESID 85 (D): C 174.826 174.826 175.008 -0.182 RESID 85 (D): CA 52.372 52.372 52.032 0.340 RESID 85 (D): CB 45.290 45.290 44.727 0.563 RESID 85 (D): H 8.907 8.907 8.956 -0.049 RESID 86 (H): N 121.396 121.396 123.834 -2.438 RESID 86 (H): CA 57.540 57.540 56.285 1.255 RESID 86 (H): CB 30.985 30.985 30.001 0.984 RESID 86 (H): H 8.970 8.970 8.779 0.191 RESID 87 (T): N 116.761 116.761 121.222 -4.461 RESID 87 (T): HA 4.652 4.652 4.474 0.178 RESID 87 (T): C 171.272 171.272 173.504 -2.232 RESID 87 (T): CA 60.710 60.710 60.643 0.067 RESID 87 (T): CB 69.764 69.764 70.413 -0.649 RESID 87 (T): H 8.557 8.557 8.100 0.457 RESID 88 (F): N 120.343 120.343 124.859 -4.516 RESID 88 (F): HA 5.273 5.273 5.030 0.243 RESID 88 (F): C 174.288 174.288 173.852 0.436 RESID 88 (F): CA 55.959 55.959 56.626 -0.667 RESID 88 (F): CB 41.079 41.079 39.959 1.120 RESID 88 (F): H 8.114 8.114 8.148 -0.034 RESID 89 (Y): N 123.043 123.043 122.934 0.109 RESID 89 (Y): HA 4.026 4.026 4.529 -0.503 RESID 89 (Y): C 173.155 173.155 173.881 -0.726 RESID 89 (Y): CA 57.493 57.493 57.287 0.206 RESID 89 (Y): CB 39.829 39.829 42.139 -2.310 RESID 89 (Y): H 8.176 8.176 8.351 -0.175 RESID 90 (R): N 129.004 129.004 127.201 1.803 RESID 90 (R): HA 4.398 4.398 4.534 -0.136 RESID 90 (R): CA 51.548 51.548 52.918 -1.370 RESID 90 (R): CB 30.882 30.882 30.281 0.601 RESID 90 (R): H 7.078 7.078 7.846 -0.768 RESID 91 (P): HA 4.155 4.155 4.376 -0.221 RESID 91 (P): C 176.340 176.340 176.685 -0.345 RESID 91 (P): CA 62.454 62.454 62.662 -0.208 RESID 91 (P): CB 33.072 33.072 31.514 1.558 RESID 92 (K): N 119.682 119.682 125.198 -5.516 RESID 92 (K): CA 54.711 54.711 55.962 -1.251 RESID 92 (K): H 8.644 8.644 8.280 0.364 RESID 93 (R): C 178.899 178.899 177.933 0.966 RESID 93 (R): CA 59.125 59.125 58.583 0.542 RESID 94 (S): N 112.166 112.166 113.069 -0.903 RESID 94 (S): HA 4.176 4.176 4.354 -0.178 RESID 94 (S): C 175.776 175.776 175.171 0.605 RESID 94 (S): CA 60.031 60.031 60.336 -0.305 RESID 94 (S): CB 62.152 62.152 62.775 -0.623 RESID 94 (S): H 8.299 8.299 8.396 -0.097 RESID 95 (L): N 122.179 122.179 122.406 -0.227 RESID 95 (L): HA 4.651 4.651 4.784 -0.133 RESID 95 (L): C 175.381 175.381 176.810 -1.429 RESID 95 (L): CA 53.934 53.934 53.765 0.169 RESID 95 (L): CB 41.861 41.861 42.742 -0.881 RESID 95 (L): H 7.159 7.159 7.390 -0.231 RESID 96 (Q): N 118.834 118.834 120.005 -1.171 RESID 96 (Q): HA 4.030 4.030 4.016 0.014 RESID 96 (Q): C 177.751 177.751 177.635 0.116 RESID 96 (Q): CA 60.705 60.705 58.961 1.744 RESID 96 (Q): CB 28.822 28.822 28.055 0.767 RESID 96 (Q): H 7.329 7.329 7.572 -0.243 RESID 97 (K): N 116.469 116.469 120.482 -4.013 RESID 97 (K): HA 4.060 4.060 4.113 -0.053 RESID 97 (K): C 179.164 179.164 178.905 0.259 RESID 97 (K): CA 59.430 59.430 59.267 0.163 RESID 97 (K): CB 31.511 31.511 31.697 -0.186 RESID 97 (K): H 8.614 8.614 8.316 0.298 RESID 98 (Y): N 124.165 124.165 121.124 3.041 RESID 98 (Y): HA 4.079 4.079 4.198 -0.119 RESID 98 (Y): C 177.316 177.316 178.181 -0.865 RESID 98 (Y): CA 62.205 62.205 62.353 -0.148 RESID 98 (Y): CB 37.162 37.162 38.598 -1.436 RESID 98 (Y): H 7.585 7.585 7.898 -0.313 RESID 99 (Y): N 117.955 117.955 118.378 -0.423 RESID 99 (Y): HA 5.078 5.078 4.171 0.907 RESID 99 (Y): C 180.957 180.957 178.144 2.813 RESID 99 (Y): CA 57.741 57.741 62.422 -4.681 RESID 99 (Y): CB 37.083 37.083 38.057 -0.974 RESID 99 (Y): H 8.660 8.660 8.155 0.505 RESID 100 (E): N 118.796 118.796 119.725 -0.929 RESID 100 (E): HA 4.024 4.024 3.870 0.154 RESID 100 (E): C 178.571 178.571 178.500 0.071 RESID 100 (E): CA 59.400 59.400 59.668 -0.268 RESID 100 (E): CB 29.660 29.660 29.677 -0.017 RESID 100 (E): H 8.263 8.263 8.833 -0.570 RESID 101 (A): N 123.346 123.346 121.931 1.415 RESID 101 (A): HA 4.244 4.244 4.332 -0.088 RESID 101 (A): C 181.331 181.331 180.095 1.236 RESID 101 (A): CA 54.851 54.851 54.873 -0.022 RESID 101 (A): CB 18.559 18.559 18.575 -0.016 RESID 101 (A): H 7.966 7.966 8.025 -0.059 RESID 102 (V): N 120.241 120.241 118.250 1.991 RESID 102 (V): HA 3.713 3.713 3.544 0.169 RESID 102 (V): C 176.967 176.967 177.819 -0.852 RESID 102 (V): CA 67.433 67.433 66.254 1.179 RESID 102 (V): CB 31.721 31.721 31.633 0.088 RESID 102 (V): H 8.331 8.331 8.056 0.275 RESID 103 (K): N 120.001 120.001 120.861 -0.860 RESID 103 (K): HA 3.859 3.859 3.979 -0.120 RESID 103 (K): C 178.500 178.500 178.513 -0.013 RESID 103 (K): CA 59.652 59.652 60.161 -0.509 RESID 103 (K): CB 32.040 32.040 32.498 -0.458 RESID 103 (K): H 8.201 8.201 8.345 -0.144 RESID 104 (E): N 116.335 116.335 117.476 -1.141 RESID 104 (E): HA 3.928 3.928 4.060 -0.132 RESID 104 (E): C 178.645 178.645 179.031 -0.386 RESID 104 (E): CA 59.110 59.110 59.140 -0.030 RESID 104 (E): CB 29.607 29.607 29.112 0.495 RESID 104 (E): H 7.909 7.909 8.607 -0.698 RESID 105 (E): N 119.210 119.210 119.439 -0.229 RESID 105 (E): HA 3.844 3.844 4.133 -0.289 RESID 105 (E): C 178.613 178.613 178.707 -0.094 RESID 105 (E): CA 58.162 58.162 58.281 -0.119 RESID 105 (E): CB 29.754 29.754 29.250 0.504 RESID 105 (E): H 7.257 7.257 7.504 -0.247 RESID 106 (L): N 117.408 117.408 119.437 -2.029 RESID 106 (L): HA 3.976 3.976 4.130 -0.154 RESID 106 (L): C 178.646 178.646 179.395 -0.749 RESID 106 (L): CA 56.699 56.699 57.467 -0.768 RESID 106 (L): CB 40.455 40.455 41.827 -1.372 RESID 106 (L): H 8.169 8.169 7.769 0.400 RESID 107 (D): N 119.073 119.073 119.737 -0.664 RESID 107 (D): HA 4.521 4.521 4.445 0.076 RESID 107 (D): C 177.069 177.069 178.220 -1.151 RESID 107 (D): CA 55.099 55.099 57.931 -2.832 RESID 107 (D): CB 40.670 40.670 40.589 0.081 RESID 107 (D): H 8.003 8.003 8.508 -0.505 RESID 108 (R): N 120.705 120.705 117.872 2.833 RESID 108 (R): HA 4.067 4.067 4.130 -0.063 RESID 108 (R): C 176.990 176.990 177.360 -0.370 RESID 108 (R): CA 57.517 57.517 58.334 -0.817 RESID 108 (R): CB 30.407 30.407 29.993 0.414 RESID 108 (R): H 7.603 7.603 7.474 0.129 RESID 109 (D): N 120.246 120.246 119.109 1.137 RESID 109 (D): HA 4.521 4.521 4.533 -0.012 RESID 109 (D): C 176.630 176.630 177.237 -0.607 RESID 109 (D): CA 55.028 55.028 56.513 -1.485 RESID 109 (D): CB 40.936 40.936 41.225 -0.289 RESID 109 (D): H 8.226 8.226 7.756 0.470 RESID 110 (I): N 120.386 120.386 117.836 2.550 RESID 110 (I): HA 3.987 3.987 4.047 -0.060 RESID 110 (I): C 176.996 176.996 177.297 -0.301 RESID 110 (I): CA 62.241 62.241 62.730 -0.488 RESID 110 (I): CB 38.359 38.359 38.999 -0.640 RESID 110 (I): H 7.863 7.863 7.474 0.389 RESID 111 (V): N 122.548 122.548 115.922 6.626 RESID 111 (V): HA 3.946 3.946 3.557 0.389 RESID 111 (V): C 176.938 176.938 175.738 1.200 RESID 111 (V): CA 63.499 63.499 65.992 -2.493 RESID 111 (V): CB 32.223 32.223 30.593 1.630 RESID 111 (V): H 8.016 8.016 8.577 -0.561 RESID 112 (S): N 117.984 117.984 114.627 3.357 RESID 112 (S): HA 4.317 4.317 4.551 -0.234 RESID 112 (S): C 175.154 175.154 174.210 0.944 RESID 112 (S): CA 59.025 59.025 58.548 0.477 RESID 112 (S): CB 63.419 63.419 64.617 -1.198 RESID 112 (S): H 8.187 8.187 8.428 -0.241 RESID 113 (K): N 122.727 122.727 120.664 2.063 RESID 113 (K): HA 4.209 4.209 4.577 -0.368 RESID 113 (K): C 176.713 176.713 176.250 0.463 RESID 113 (K): CA 56.844 56.844 55.533 1.311 RESID 113 (K): CB 32.794 32.794 33.892 -1.098 RESID 113 (K): H 8.152 8.152 8.061 0.091 RESID 114 (N): N 118.886 118.886 119.171 -0.285 RESID 114 (N): C 175.227 175.227 174.336 0.891 RESID 114 (N): CA 53.549 53.549 53.627 -0.078 RESID 114 (N): H 8.261 8.261 8.335 -0.074 RESID 115 (N): N 119.345 119.345 123.205 -3.860 RESID 115 (N): C 174.896 174.896 174.721 0.175 RESID 115 (N): CA 53.476 53.476 53.588 -0.112 RESID 115 (N): H 8.257 8.257 8.791 -0.534 RESID 116 (A): N 123.669 123.669 124.490 -0.821 RESID 116 (A): HA 4.254 4.254 4.415 -0.161 RESID 116 (A): C 177.567 177.567 176.551 1.016 RESID 116 (A): CA 52.678 52.678 51.694 0.984 RESID 116 (A): CB 19.243 19.243 19.904 -0.661 RESID 116 (A): H 8.094 8.094 7.744 0.350 RESID 117 (E): N 120.083 120.083 119.154 0.929 RESID 117 (E): C 175.564 175.564 176.041 -0.477 RESID 117 (E): CA 56.602 56.602 56.014 0.588 RESID 117 (E): H 8.221 8.221 7.848 0.373 N HA C CA CB H RESID 3 (M): -0.087 0.212 -0.775 -1.688 0.316 0.065 RESID 4 (G): 6.605 ----- -1.295 0.310 ----- 0.263 RESID 5 (N): -0.306 0.383 0.034 -0.952 0.829 -0.271 RESID 6 (E): 4.423 -0.256 0.880 1.453 -0.331 0.868 RESID 7 (Y): 3.656 0.367 -0.942 -0.549 3.012 0.715 RESID 8 (K): 2.727 0.114 -2.486 -2.442 1.177 -0.302 RESID 9 (D): 2.338 0.125 -0.718 -1.787 0.878 -0.554 RESID 10 (N): 2.239 -0.032 0.509 -0.309 -0.610 0.411 RESID 11 (A): -1.083 0.241 ----- 0.803 0.997 1.041 RESID 12 (Y): ----- -0.740 1.713 1.136 -0.680 ----- RESID 13 (I): -2.269 -0.171 0.558 1.198 -1.934 0.663 RESID 14 (Y): -2.270 -0.350 -0.952 -0.050 0.033 0.225 RESID 15 (I): 0.374 -0.831 -2.110 0.274 -0.601 0.141 RESID 16 (G): 0.039 ----- -0.520 -0.203 ----- 1.393 RESID 17 (N): -4.994 -0.353 -0.479 -0.934 -0.610 -0.108 RESID 18 (L): -11.100 -0.515 1.933 0.151 -1.471 -0.491 RESID 19 (N): 5.242 -0.305 1.013 1.555 -0.954 0.067 RESID 20 (R): 4.517 -0.234 -2.045 0.089 -0.366 0.200 RESID 21 (E): 0.153 -0.070 0.465 0.843 0.904 1.023 RESID 22 (L): -6.510 0.110 2.296 0.901 0.403 -0.397 RESID 23 (T): -0.869 -0.322 -0.225 0.175 0.496 0.942 RESID 24 (E): -1.826 -0.578 -0.017 4.396 -1.258 0.568 RESID 25 (G): -4.191 ----- -0.721 0.510 ----- -0.093 RESID 26 (D): 0.683 -0.011 -0.335 1.032 0.720 0.204 RESID 27 (I): -1.768 -0.184 0.212 0.481 -0.426 0.233 RESID 28 (L): -1.398 -0.312 1.012 0.117 -0.368 -0.021 RESID 29 (T): 3.209 -0.104 -0.357 0.344 -0.064 0.813 RESID 30 (V): -0.794 0.193 0.404 -0.097 1.654 -0.019 RESID 31 (F): -4.677 -0.488 3.053 1.612 -0.582 0.852 RESID 32 (S): 5.178 0.843 -2.192 0.162 0.099 0.305 RESID 33 (E): -2.145 -0.188 -0.995 -0.117 0.275 -0.672 RESID 34 (Y): -6.620 -0.062 -2.020 -0.517 1.089 -0.668 RESID 35 (G): -1.323 ----- -3.656 -0.048 ----- -0.240 RESID 36 (V): 4.840 -0.121 ----- 1.378 1.130 1.008 RESID 37 (P): ----- -0.209 -0.189 -0.219 1.060 ----- RESID 38 (V): -6.673 -0.043 -0.186 1.487 -1.359 1.340 RESID 39 (D): -4.257 0.006 -0.270 -0.431 2.345 -0.705 RESID 40 (V): -1.764 0.411 -3.564 0.436 0.522 -0.651 RESID 41 (I): -4.575 0.446 1.282 1.797 ----- -0.149 RESID 42 (L): -0.546 -0.445 -1.812 -0.885 -0.473 0.432 RESID 43 (S): -0.625 -0.651 0.389 0.652 0.157 -0.770 RESID 44 (R): 3.539 -0.529 -0.366 -0.175 -0.380 0.366 RESID 45 (D): 1.839 -0.533 0.631 1.785 0.776 0.304 RESID 46 (E): 4.269 -0.423 -1.097 0.555 0.255 0.053 RESID 47 (N): -2.236 0.112 -0.126 -0.475 1.110 0.928 RESID 48 (T): -4.164 -0.185 1.615 -0.856 1.191 -0.408 RESID 49 (G): 0.707 ----- -0.377 0.840 ----- 0.665 RESID 50 (E): 1.079 -0.633 1.187 2.913 -1.531 -1.355 RESID 51 (S): 0.400 -0.234 1.444 0.260 2.035 0.168 RESID 52 (Q): -1.507 0.390 1.046 -2.572 0.585 0.723 RESID 53 (G): 0.612 ----- -0.753 2.199 ----- 1.281 RESID 54 (F): -6.155 0.431 -1.872 0.365 -1.884 -0.412 RESID 55 (A): 0.817 -0.084 -1.897 -1.657 ----- 0.616 RESID 56 (Y): -5.955 -0.102 0.767 -1.245 0.993 -0.237 RESID 57 (L): -2.174 -0.409 -2.115 1.200 0.752 0.068 RESID 58 (K): -0.904 -0.210 0.987 0.847 2.316 -0.852 RESID 59 (Y): 2.448 0.192 2.056 2.854 1.128 1.695 RESID 60 (E): -2.198 -0.542 -0.132 2.721 0.587 0.156 RESID 61 (D): -7.926 0.296 1.381 -2.621 1.621 -0.264 RESID 62 (Q): 2.137 0.095 1.053 -0.365 -0.962 0.329 RESID 63 (R): 1.309 -0.142 1.029 0.240 0.004 0.975 RESID 64 (S): -0.500 -0.199 -1.618 0.445 -0.231 -1.236 RESID 65 (T): -1.875 -0.713 -1.957 0.963 -0.363 -0.229 RESID 66 (I): -2.510 -0.342 0.020 -0.475 4.522 -0.518 RESID 67 (L): -3.814 0.081 1.256 -0.778 0.330 -1.440 RESID 68 (A): 0.562 -0.478 -0.413 0.580 0.626 -0.061 RESID 69 (V): -1.299 -0.373 0.523 -0.035 0.219 0.350 RESID 70 (D): -1.424 -0.060 0.421 -0.090 -0.043 0.202 RESID 71 (N): -4.648 -0.045 -0.671 -0.121 1.009 -0.489 RESID 72 (L): -1.773 0.089 0.781 -0.474 -0.150 0.148 RESID 73 (N): 0.225 -0.339 0.288 1.469 0.729 -0.852 RESID 74 (G): 2.406 ----- -1.072 0.693 ----- 0.050 RESID 75 (F): 0.318 -0.117 0.770 0.602 0.745 -0.072 RESID 76 (K): -2.177 -0.067 -0.087 0.848 0.591 -0.437 RESID 77 (I): -6.924 0.088 1.375 -0.512 1.020 -1.043 RESID 78 (G): 1.544 ----- 0.674 1.895 ----- 0.641 RESID 79 (G): -0.585 ----- -0.600 0.198 ----- 0.474 RESID 80 (R): -1.415 -0.043 0.159 1.043 0.913 -0.369 RESID 81 (A): -1.413 -0.698 0.047 0.162 -0.655 0.128 RESID 82 (L): 0.569 -0.047 1.385 1.416 0.394 0.060 RESID 83 (K): -2.124 ----- 0.108 0.220 ----- -0.890 RESID 84 (I): -0.987 0.619 -0.591 0.486 2.041 0.033 RESID 85 (D): -0.903 -0.106 -0.182 0.340 0.563 -0.049 RESID 86 (H): -2.438 ----- ----- 1.255 0.984 0.191 RESID 87 (T): -4.461 0.178 -2.232 0.067 -0.649 0.457 RESID 88 (F): -4.516 0.243 0.436 -0.667 1.120 -0.034 RESID 89 (Y): 0.109 -0.503 -0.726 0.206 -2.310 -0.175 RESID 90 (R): 1.803 -0.136 ----- -1.370 0.601 -0.768 RESID 91 (P): ----- -0.221 -0.345 -0.208 1.558 ----- RESID 92 (K): -5.516 ----- ----- -1.251 ----- 0.364 RESID 93 (R): ----- ----- 0.966 0.542 ----- ----- RESID 94 (S): -0.903 -0.178 0.605 -0.305 -0.623 -0.097 RESID 95 (L): -0.227 -0.133 -1.429 0.169 -0.881 -0.231 RESID 96 (Q): -1.171 0.014 0.116 1.744 0.767 -0.243 RESID 97 (K): -4.013 -0.053 0.259 0.163 -0.186 0.298 RESID 98 (Y): 3.041 -0.119 -0.865 -0.148 -1.436 -0.313 RESID 99 (Y): -0.423 0.907 2.813 -4.681 -0.974 0.505 RESID 100 (E): -0.929 0.154 0.071 -0.268 -0.017 -0.570 RESID 101 (A): 1.415 -0.088 1.236 -0.022 -0.016 -0.059 RESID 102 (V): 1.991 0.169 -0.852 1.179 0.088 0.275 RESID 103 (K): -0.860 -0.120 -0.013 -0.509 -0.458 -0.144 RESID 104 (E): -1.141 -0.132 -0.386 -0.030 0.495 -0.698 RESID 105 (E): -0.229 -0.289 -0.094 -0.119 0.504 -0.247 RESID 106 (L): -2.029 -0.154 -0.749 -0.768 -1.372 0.400 RESID 107 (D): -0.664 0.076 -1.151 -2.832 0.081 -0.505 RESID 108 (R): 2.833 -0.063 -0.370 -0.817 0.414 0.129 RESID 109 (D): 1.137 -0.012 -0.607 -1.485 -0.289 0.470 RESID 110 (I): 2.550 -0.060 -0.301 -0.488 -0.640 0.389 RESID 111 (V): 6.626 0.389 1.200 -2.493 1.630 -0.561 RESID 112 (S): 3.357 -0.234 0.944 0.477 -1.198 -0.241 RESID 113 (K): 2.063 -0.368 0.463 1.311 -1.098 0.091 RESID 114 (N): -0.285 ----- 0.891 -0.078 ----- -0.074 RESID 115 (N): -3.860 ----- 0.175 -0.112 ----- -0.534 RESID 116 (A): -0.821 -0.161 1.016 0.984 -0.661 0.350 RESID 117 (E): 0.929 ----- -0.477 0.588 ----- 0.373 DATA CS_STAT_INFO N RMS: 3.220 ppm Count: 111 Average Difference: 0.684 +/- 3.161 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 118 Average Difference: 0.065 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.209 ppm Count: 111 Average Difference: 0.070 +/- 1.212 ppm DATA CS_STAT_INFO CA RMS: 1.242 ppm Count: 116 Average Difference: -0.155 +/- 1.237 ppm DATA CS_STAT_INFO CB RMS: 1.106 ppm Count: 99 Average Difference: -0.229 +/- 1.088 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 111 Average Difference: -0.051 +/- 0.590 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.286 4.286 4.317 -0.031 RESID 2 (A): C 177.853 177.853 179.240 -1.387 RESID 2 (A): CA 52.661 52.661 53.871 -1.210 RESID 2 (A): CB 19.308 19.308 19.205 0.103 RESID 3 (M): N 119.404 119.404 116.991 2.413 RESID 3 (M): HA 4.435 4.435 4.495 -0.060 RESID 3 (M): C 176.731 176.731 178.088 -1.357 RESID 3 (M): CA 55.503 55.503 54.556 0.947 RESID 3 (M): CB 32.795 32.795 31.574 1.221 RESID 3 (M): H 8.530 8.530 8.211 0.319 RESID 4 (G): N 109.968 109.968 107.465 2.503 RESID 4 (G): C 174.057 174.057 175.560 -1.503 RESID 4 (G): CA 45.363 45.363 45.838 -0.475 RESID 4 (G): H 8.414 8.414 7.841 0.573 RESID 5 (N): N 118.659 118.659 119.815 -1.156 RESID 5 (N): HA 4.606 4.606 4.506 0.100 RESID 5 (N): C 175.443 175.443 176.956 -1.513 RESID 5 (N): CA 53.530 53.530 55.757 -2.227 RESID 5 (N): CB 38.876 38.876 37.932 0.944 RESID 5 (N): H 8.326 8.326 7.918 0.408 RESID 6 (E): N 120.909 120.909 119.240 1.669 RESID 6 (E): HA 4.097 4.097 4.287 -0.190 RESID 6 (E): C 176.261 176.261 176.110 0.151 RESID 6 (E): CA 57.171 57.171 56.713 0.458 RESID 6 (E): CB 29.715 29.715 29.390 0.325 RESID 6 (E): H 8.633 8.633 7.866 0.767 RESID 7 (Y): N 120.283 120.283 116.958 3.325 RESID 7 (Y): HA 4.440 4.440 4.793 -0.353 RESID 7 (Y): C 175.789 175.789 176.264 -0.475 RESID 7 (Y): CA 58.061 58.061 57.697 0.364 RESID 7 (Y): CB 38.193 38.193 39.230 -1.037 RESID 7 (Y): H 8.069 8.069 7.807 0.262 RESID 8 (K): N 121.780 121.780 121.277 0.503 RESID 8 (K): HA 4.107 4.107 4.134 -0.027 RESID 8 (K): C 175.970 175.970 177.050 -1.080 RESID 8 (K): CA 56.550 56.550 59.164 -2.614 RESID 8 (K): CB 33.141 33.141 31.966 1.175 RESID 8 (K): H 7.868 7.868 7.451 0.417 RESID 9 (D): N 119.825 119.825 116.953 2.872 RESID 9 (D): HA 4.577 4.577 4.552 0.025 RESID 9 (D): C 175.979 175.979 175.935 0.044 RESID 9 (D): CA 54.608 54.608 55.063 -0.455 RESID 9 (D): CB 41.455 41.455 40.122 1.333 RESID 9 (D): H 8.164 8.164 8.514 -0.350 RESID 10 (N): N 119.410 119.410 119.106 0.304 RESID 10 (N): HA 4.935 4.935 5.024 -0.089 RESID 10 (N): C 174.654 174.654 174.016 0.638 RESID 10 (N): CA 52.792 52.792 52.443 0.349 RESID 10 (N): CB 38.554 38.554 39.581 -1.027 RESID 10 (N): H 8.284 8.284 7.822 0.462 RESID 11 (A): N 122.716 122.716 123.646 -0.930 RESID 11 (A): HA 4.521 4.521 4.286 0.235 RESID 11 (A): CA 53.148 53.148 52.249 0.899 RESID 11 (A): CB 19.223 19.223 18.111 1.112 RESID 11 (A): H 8.260 8.260 7.173 1.087 RESID 12 (Y): HA 4.943 4.943 5.298 -0.355 RESID 12 (Y): C 177.075 177.075 174.470 2.605 RESID 12 (Y): CA 57.314 57.314 57.285 0.029 RESID 12 (Y): CB 42.614 42.614 42.963 -0.349 RESID 13 (I): N 114.211 114.211 119.168 -4.957 RESID 13 (I): HA 4.981 4.981 5.262 -0.281 RESID 13 (I): C 174.500 174.500 174.322 0.178 RESID 13 (I): CA 60.380 60.380 59.140 1.240 RESID 13 (I): CB 39.792 39.792 40.599 -0.807 RESID 13 (I): H 9.358 9.358 8.990 0.368 RESID 14 (Y): N 124.891 124.891 127.769 -2.878 RESID 14 (Y): HA 4.579 4.579 5.143 -0.564 RESID 14 (Y): C 173.192 173.192 173.917 -0.725 RESID 14 (Y): CA 56.202 56.202 56.720 -0.518 RESID 14 (Y): CB 40.163 40.163 40.820 -0.657 RESID 14 (Y): H 9.163 9.163 9.007 0.157 RESID 15 (I): N 127.801 127.801 125.942 1.859 RESID 15 (I): HA 4.210 4.210 5.118 -0.908 RESID 15 (I): C 173.823 173.823 175.715 -1.892 RESID 15 (I): CA 59.616 59.616 59.067 0.549 RESID 15 (I): CB 39.735 39.735 41.163 -1.427 RESID 15 (I): H 8.569 8.569 8.068 0.501 RESID 16 (G): N 112.441 112.441 112.331 0.110 RESID 16 (G): C 173.159 173.159 173.513 -0.354 RESID 16 (G): CA 43.244 43.244 43.054 0.190 RESID 16 (G): H 9.354 9.354 8.152 1.202 RESID 17 (N): N 114.797 114.797 116.235 -1.438 RESID 17 (N): HA 4.347 4.347 4.482 -0.135 RESID 17 (N): C 174.834 174.834 174.469 0.365 RESID 17 (N): CA 53.214 53.214 54.192 -0.978 RESID 17 (N): CB 37.826 37.826 38.937 -1.111 RESID 17 (N): H 8.552 8.552 8.483 0.069 RESID 18 (L): N 114.526 114.526 121.128 -6.602 RESID 18 (L): HA 3.994 3.994 4.484 -0.490 RESID 18 (L): C 177.948 177.948 175.898 2.050 RESID 18 (L): CA 53.772 53.772 53.111 0.661 RESID 18 (L): CB 42.385 42.385 44.628 -2.243 RESID 18 (L): H 7.743 7.743 7.774 -0.031 RESID 19 (N): N 122.718 122.718 118.228 4.490 RESID 19 (N): HA 4.302 4.302 4.737 -0.435 RESID 19 (N): C 178.040 178.040 176.812 1.228 RESID 19 (N): CA 54.421 54.421 52.601 1.820 RESID 19 (N): CB 38.580 38.580 39.875 -1.295 RESID 19 (N): H 8.758 8.758 8.559 0.199 RESID 20 (R): N 128.821 128.821 123.764 5.057 RESID 20 (R): HA 3.790 3.790 4.215 -0.425 RESID 20 (R): C 175.566 175.566 177.092 -1.526 RESID 20 (R): CA 58.775 58.775 58.185 0.590 RESID 20 (R): CB 29.642 29.642 30.161 -0.519 RESID 20 (R): H 8.997 8.997 8.845 0.152 RESID 21 (E): N 117.438 117.438 117.002 0.436 RESID 21 (E): HA 4.214 4.214 4.317 -0.103 RESID 21 (E): C 177.076 177.076 176.107 0.969 RESID 21 (E): CA 56.677 56.677 56.145 0.532 RESID 21 (E): CB 30.451 30.451 30.245 0.206 RESID 21 (E): H 9.043 9.043 8.441 0.602 RESID 22 (L): N 116.311 116.311 122.783 -6.472 RESID 22 (L): HA 4.491 4.491 4.566 -0.075 RESID 22 (L): C 178.389 178.389 175.588 2.801 RESID 22 (L): CA 55.496 55.496 54.075 1.421 RESID 22 (L): CB 42.148 42.148 42.141 0.007 RESID 22 (L): H 7.183 7.183 7.468 -0.285 RESID 23 (T): N 113.850 113.850 116.393 -2.543 RESID 23 (T): HA 4.289 4.289 4.771 -0.482 RESID 23 (T): C 175.229 175.229 175.922 -0.693 RESID 23 (T): CA 59.895 59.895 59.762 0.133 RESID 23 (T): CB 71.989 71.989 72.018 -0.029 RESID 23 (T): H 8.743 8.743 8.930 -0.187 RESID 24 (E): N 119.724 119.724 122.199 -2.475 RESID 24 (E): HA 3.591 3.591 4.098 -0.507 RESID 24 (E): C 178.597 178.597 178.895 -0.298 RESID 24 (E): CA 63.490 63.490 61.006 2.484 RESID 24 (E): CB 27.433 27.433 29.060 -1.627 RESID 24 (E): H 9.641 9.641 8.945 0.696 RESID 25 (G): N 104.430 104.430 107.427 -2.997 RESID 25 (G): C 175.425 175.425 175.691 -0.266 RESID 25 (G): CA 47.334 47.334 47.129 0.205 RESID 25 (G): H 8.423 8.423 7.897 0.526 RESID 26 (D): N 123.128 123.128 123.191 -0.063 RESID 26 (D): HA 4.530 4.530 4.432 0.098 RESID 26 (D): C 177.878 177.878 178.617 -0.739 RESID 26 (D): CA 57.429 57.429 58.136 -0.707 RESID 26 (D): CB 41.612 41.612 40.764 0.848 RESID 26 (D): H 7.859 7.859 7.503 0.356 RESID 27 (I): N 118.864 118.864 120.402 -1.538 RESID 27 (I): HA 3.534 3.534 3.628 -0.095 RESID 27 (I): C 178.225 178.225 178.044 0.181 RESID 27 (I): CA 65.627 65.627 65.102 0.525 RESID 27 (I): CB 37.614 37.614 37.981 -0.367 RESID 27 (I): H 8.055 8.055 7.759 0.296 RESID 28 (L): N 119.416 119.416 120.607 -1.191 RESID 28 (L): HA 3.861 3.861 4.146 -0.285 RESID 28 (L): C 179.884 179.884 178.731 1.153 RESID 28 (L): CA 58.758 58.758 58.496 0.262 RESID 28 (L): CB 41.137 41.137 41.514 -0.377 RESID 28 (L): H 8.423 8.423 8.543 -0.120 RESID 29 (T): N 119.586 119.586 116.561 3.025 RESID 29 (T): HA 3.790 3.790 3.831 -0.041 RESID 29 (T): C 176.530 176.530 176.490 0.040 RESID 29 (T): CA 67.322 67.322 67.068 0.254 RESID 29 (T): CB 68.372 68.372 68.678 -0.306 RESID 29 (T): H 8.552 8.552 7.693 0.859 RESID 30 (V): N 119.948 119.948 120.569 -0.621 RESID 30 (V): HA 3.601 3.601 3.501 0.100 RESID 30 (V): C 178.670 178.670 178.056 0.614 RESID 30 (V): CA 66.081 66.081 65.889 0.192 RESID 30 (V): CB 32.993 32.993 30.955 2.038 RESID 30 (V): H 7.959 7.959 8.140 -0.181 RESID 31 (F): N 113.636 113.636 118.423 -4.787 RESID 31 (F): HA 4.006 4.006 4.375 -0.369 RESID 31 (F): C 180.133 180.133 177.973 2.160 RESID 31 (F): CA 62.266 62.266 60.097 2.169 RESID 31 (F): CB 37.711 37.711 38.019 -0.308 RESID 31 (F): H 8.726 8.726 7.896 0.830 RESID 32 (S): N 119.746 119.746 115.290 4.456 RESID 32 (S): HA 5.107 5.107 4.224 0.883 RESID 32 (S): C 173.450 173.450 175.984 -2.534 RESID 32 (S): CA 61.440 61.440 61.333 0.107 RESID 32 (S): CB 62.690 62.690 62.445 0.245 RESID 32 (S): H 8.564 8.564 8.285 0.279 RESID 33 (E): N 118.689 118.689 122.056 -3.367 RESID 33 (E): HA 3.854 3.854 3.931 -0.077 RESID 33 (E): C 176.471 176.471 177.424 -0.953 RESID 33 (E): CA 57.997 57.997 58.613 -0.616 RESID 33 (E): CB 29.503 29.503 29.262 0.241 RESID 33 (E): H 6.733 6.733 7.448 -0.715 RESID 34 (Y): N 111.313 111.313 116.471 -5.158 RESID 34 (Y): HA 4.469 4.469 4.556 -0.087 RESID 34 (Y): C 174.351 174.351 175.773 -1.422 RESID 34 (Y): CA 57.940 57.940 56.519 1.421 RESID 34 (Y): CB 39.557 39.557 38.572 0.985 RESID 34 (Y): H 6.662 6.662 7.108 -0.446 RESID 35 (G): N 106.055 106.055 109.600 -3.545 RESID 35 (G): C 170.709 170.709 174.399 -3.690 RESID 35 (G): CA 45.230 45.230 45.818 -0.588 RESID 35 (G): H 7.302 7.302 7.709 -0.407 RESID 36 (V): N 121.596 121.596 120.546 1.050 RESID 36 (V): HA 4.492 4.492 4.423 0.069 RESID 36 (V): CA 59.912 59.912 59.181 0.731 RESID 36 (V): CB 33.632 33.632 34.392 -0.760 RESID 36 (V): H 8.595 8.595 7.756 0.839 RESID 37 (P): HA 4.499 4.499 4.715 -0.216 RESID 37 (P): C 176.150 176.150 175.768 0.382 RESID 37 (P): CA 62.320 62.320 62.731 -0.411 RESID 37 (P): CB 31.945 31.945 31.376 0.569 RESID 38 (V): N 114.135 114.135 123.359 -9.224 RESID 38 (V): HA 4.436 4.436 4.551 -0.115 RESID 38 (V): C 175.124 175.124 175.151 -0.027 RESID 38 (V): CA 60.488 60.488 59.584 0.904 RESID 38 (V): CB 32.560 32.560 34.587 -2.027 RESID 38 (V): H 9.006 9.006 7.786 1.220 RESID 39 (D): N 118.095 118.095 120.754 -2.659 RESID 39 (D): HA 4.626 4.626 4.587 0.039 RESID 39 (D): C 174.577 174.577 174.723 -0.146 RESID 39 (D): CA 54.706 54.706 55.149 -0.443 RESID 39 (D): CB 43.495 43.495 41.602 1.893 RESID 39 (D): H 7.454 7.454 8.449 -0.995 RESID 40 (V): N 121.566 121.566 123.987 -2.421 RESID 40 (V): HA 4.897 4.897 4.818 0.079 RESID 40 (V): C 170.928 170.928 174.546 -3.618 RESID 40 (V): CA 60.729 60.729 60.510 0.219 RESID 40 (V): CB 34.373 34.373 34.821 -0.448 RESID 40 (V): H 7.576 7.576 8.222 -0.646 RESID 41 (I): N 125.247 125.247 129.577 -4.330 RESID 41 (I): HA 4.752 4.752 4.712 0.040 RESID 41 (I): C 175.440 175.440 174.023 1.417 RESID 41 (I): CA 61.609 61.609 60.172 1.437 RESID 41 (I): H 8.929 8.929 9.344 -0.415 RESID 42 (L): N 128.791 128.791 129.085 -0.294 RESID 42 (L): HA 4.387 4.387 4.575 -0.188 RESID 42 (L): C 174.979 174.979 175.961 -0.982 RESID 42 (L): CA 53.345 53.345 54.200 -0.855 RESID 42 (L): CB 43.298 43.298 43.780 -0.482 RESID 42 (L): H 8.309 8.309 8.852 -0.543 RESID 43 (S): N 122.753 122.753 124.201 -1.448 RESID 43 (S): HA 3.821 3.821 4.205 -0.384 RESID 43 (S): C 173.870 173.870 173.590 0.280 RESID 43 (S): CA 59.707 59.707 57.989 1.718 RESID 43 (S): CB 62.714 62.714 61.528 1.186 RESID 43 (S): H 8.317 8.317 8.271 0.046 RESID 44 (R): N 128.068 128.068 125.374 2.694 RESID 44 (R): HA 4.763 4.763 4.688 0.075 RESID 44 (R): C 175.094 175.094 175.798 -0.704 RESID 44 (R): CA 54.100 54.100 54.674 -0.574 RESID 44 (R): CB 34.218 34.218 32.752 1.466 RESID 44 (R): H 8.152 8.152 7.542 0.610 RESID 45 (D): N 123.595 123.595 123.106 0.489 RESID 45 (D): HA 4.172 4.172 4.415 -0.243 RESID 45 (D): C 177.467 177.467 177.355 0.112 RESID 45 (D): CA 54.898 54.898 54.859 0.039 RESID 45 (D): CB 43.568 43.568 42.408 1.160 RESID 45 (D): H 8.628 8.628 8.781 -0.153 RESID 46 (E): N 125.161 125.161 125.276 -0.115 RESID 46 (E): HA 3.843 3.843 4.114 -0.271 RESID 46 (E): C 175.690 175.690 176.981 -1.291 RESID 46 (E): CA 58.861 58.861 58.737 0.124 RESID 46 (E): CB 29.636 29.636 29.682 -0.046 RESID 46 (E): H 9.013 9.013 8.841 0.172 RESID 47 (N): N 115.135 115.135 116.898 -1.763 RESID 47 (N): HA 4.842 4.842 4.604 0.238 RESID 47 (N): C 176.655 176.655 177.012 -0.357 RESID 47 (N): CA 54.897 54.897 55.450 -0.553 RESID 47 (N): CB 40.141 40.141 39.203 0.938 RESID 47 (N): H 8.926 8.926 8.350 0.576 RESID 48 (T): N 107.544 107.544 111.344 -3.800 RESID 48 (T): HA 4.400 4.400 4.533 -0.133 RESID 48 (T): C 176.484 176.484 174.882 1.602 RESID 48 (T): CA 61.513 61.513 62.369 -0.856 RESID 48 (T): CB 71.189 71.189 71.017 0.172 RESID 48 (T): H 8.455 8.455 8.934 -0.479 RESID 49 (G): N 111.753 111.753 110.684 1.069 RESID 49 (G): C 173.167 173.167 173.853 -0.686 RESID 49 (G): CA 45.628 45.628 44.747 0.881 RESID 49 (G): H 8.607 8.607 8.197 0.410 RESID 50 (E): N 119.978 119.978 121.242 -1.264 RESID 50 (E): HA 4.071 4.071 4.462 -0.391 RESID 50 (E): C 176.629 176.629 176.741 -0.112 RESID 50 (E): CA 56.500 56.500 55.390 1.110 RESID 50 (E): CB 30.927 30.927 30.540 0.388 RESID 50 (E): H 7.796 7.796 7.917 -0.121 RESID 51 (S): N 115.672 115.672 120.877 -5.205 RESID 51 (S): HA 4.205 4.205 4.223 -0.018 RESID 51 (S): C 176.532 176.532 174.723 1.809 RESID 51 (S): CA 58.320 58.320 59.844 -1.524 RESID 51 (S): CB 64.596 64.596 62.605 1.991 RESID 51 (S): H 8.889 8.889 8.681 0.208 RESID 52 (Q): N 123.139 123.139 124.508 -1.369 RESID 52 (Q): HA 4.421 4.421 4.306 0.115 RESID 52 (Q): C 177.396 177.396 177.050 0.346 RESID 52 (Q): CA 55.051 55.051 56.810 -1.759 RESID 52 (Q): CB 29.874 29.874 29.308 0.566 RESID 52 (Q): H 9.078 9.078 8.784 0.294 RESID 53 (G): N 105.904 105.904 107.005 -1.101 RESID 53 (G): C 172.046 172.046 173.125 -1.079 RESID 53 (G): CA 46.550 46.550 44.925 1.625 RESID 53 (G): H 8.851 8.851 8.510 0.341 RESID 54 (F): N 111.888 111.888 112.511 -0.623 RESID 54 (F): HA 5.253 5.253 5.146 0.107 RESID 54 (F): C 171.570 171.570 172.604 -1.034 RESID 54 (F): CA 55.592 55.592 55.138 0.454 RESID 54 (F): CB 40.806 40.806 40.063 0.743 RESID 54 (F): H 6.827 6.827 7.242 -0.415 RESID 55 (A): N 121.888 121.888 120.385 1.503 RESID 55 (A): HA 5.032 5.032 4.718 0.314 RESID 55 (A): C 172.957 172.957 174.315 -1.358 RESID 55 (A): CA 49.477 49.477 51.055 -1.578 RESID 55 (A): H 8.927 8.927 7.928 0.999 RESID 56 (Y): N 115.049 115.049 116.487 -1.438 RESID 56 (Y): HA 5.602 5.602 5.757 -0.155 RESID 56 (Y): C 175.162 175.162 174.306 0.856 RESID 56 (Y): CA 55.444 55.444 56.524 -1.080 RESID 56 (Y): CB 42.189 42.189 42.670 -0.481 RESID 56 (Y): H 9.020 9.020 8.981 0.039 RESID 57 (L): N 122.745 122.745 123.088 -0.343 RESID 57 (L): HA 4.713 4.713 5.161 -0.448 RESID 57 (L): C 172.371 172.371 174.398 -2.027 RESID 57 (L): CA 54.712 54.712 54.020 0.692 RESID 57 (L): CB 46.754 46.754 46.334 0.420 RESID 57 (L): H 8.706 8.706 8.766 -0.060 RESID 58 (K): N 125.469 125.469 126.470 -1.001 RESID 58 (K): HA 4.467 4.467 4.401 0.066 RESID 58 (K): C 175.152 175.152 173.855 1.297 RESID 58 (K): CA 54.494 54.494 54.032 0.461 RESID 58 (K): CB 36.479 36.479 34.625 1.854 RESID 58 (K): H 7.948 7.948 8.877 -0.929 RESID 59 (Y): N 126.261 126.261 121.073 5.188 RESID 59 (Y): HA 5.003 5.003 4.696 0.307 RESID 59 (Y): C 176.020 176.020 174.351 1.669 RESID 59 (Y): CA 57.992 57.992 54.884 3.108 RESID 59 (Y): CB 41.715 41.715 40.364 1.351 RESID 59 (Y): H 8.957 8.957 7.770 1.187 RESID 60 (E): N 120.342 120.342 121.029 -0.687 RESID 60 (E): HA 3.839 3.839 4.474 -0.635 RESID 60 (E): C 175.346 175.346 175.564 -0.218 RESID 60 (E): CA 59.057 59.057 56.055 3.002 RESID 60 (E): CB 30.653 30.653 29.984 0.669 RESID 60 (E): H 8.845 8.845 8.518 0.327 RESID 61 (D): N 116.193 116.193 123.425 -7.232 RESID 61 (D): HA 4.915 4.915 4.694 0.221 RESID 61 (D): C 176.659 176.659 175.499 1.160 RESID 61 (D): CA 51.856 51.856 54.425 -2.569 RESID 61 (D): CB 43.726 43.726 42.652 1.074 RESID 61 (D): H 7.922 7.922 8.125 -0.203 RESID 62 (Q): N 125.812 125.812 123.155 2.657 RESID 62 (Q): HA 4.221 4.221 4.143 0.078 RESID 62 (Q): C 178.430 178.430 177.392 1.038 RESID 62 (Q): CA 58.449 58.449 59.032 -0.583 RESID 62 (Q): CB 28.076 28.076 29.091 -1.015 RESID 62 (Q): H 8.964 8.964 8.648 0.316 RESID 63 (R): N 120.943 120.943 119.661 1.282 RESID 63 (R): HA 3.979 3.979 4.124 -0.145 RESID 63 (R): C 179.350 179.350 178.440 0.910 RESID 63 (R): CA 59.398 59.398 58.330 1.068 RESID 63 (R): CB 29.466 29.466 29.629 -0.163 RESID 63 (R): H 8.965 8.965 8.535 0.430 RESID 64 (S): N 115.358 115.358 113.829 1.529 RESID 64 (S): HA 3.898 3.898 4.140 -0.242 RESID 64 (S): C 174.444 174.444 176.069 -1.625 RESID 64 (S): CA 62.459 62.459 61.989 0.470 RESID 64 (S): CB 62.040 62.040 62.742 -0.702 RESID 64 (S): H 8.065 8.065 9.206 -1.141 RESID 65 (T): N 113.614 113.614 114.749 -1.135 RESID 65 (T): HA 3.751 3.751 4.545 -0.794 RESID 65 (T): C 175.357 175.357 176.657 -1.300 RESID 65 (T): CA 66.292 66.292 65.384 0.908 RESID 65 (T): CB 68.457 68.457 69.064 -0.607 RESID 65 (T): H 7.484 7.484 7.714 -0.230 RESID 66 (I): N 120.736 120.736 122.355 -1.619 RESID 66 (I): HA 3.653 3.653 3.883 -0.230 RESID 66 (I): C 177.518 177.518 177.532 -0.014 RESID 66 (I): CA 64.014 64.014 64.291 -0.277 RESID 66 (I): CB 42.194 42.194 37.732 4.462 RESID 66 (I): H 6.976 6.976 7.609 -0.633 RESID 67 (L): N 117.584 117.584 122.775 -5.191 RESID 67 (L): HA 3.921 3.921 3.880 0.041 RESID 67 (L): C 179.650 179.650 177.793 1.857 RESID 67 (L): CA 57.452 57.452 58.358 -0.905 RESID 67 (L): CB 42.172 42.172 41.409 0.763 RESID 67 (L): H 7.006 7.006 8.005 -0.999 RESID 68 (A): N 121.025 121.025 120.378 0.647 RESID 68 (A): HA 3.285 3.285 3.949 -0.664 RESID 68 (A): C 179.216 179.216 179.674 -0.458 RESID 68 (A): CA 55.564 55.564 55.147 0.417 RESID 68 (A): CB 18.852 18.852 18.356 0.496 RESID 68 (A): H 8.121 8.121 8.116 0.005 RESID 69 (V): N 117.799 117.799 118.779 -0.980 RESID 69 (V): HA 3.243 3.243 3.588 -0.345 RESID 69 (V): C 178.541 178.541 178.082 0.459 RESID 69 (V): CA 67.237 67.237 67.620 -0.383 RESID 69 (V): CB 31.679 31.679 31.754 -0.075 RESID 69 (V): H 8.012 8.012 7.712 0.300 RESID 70 (D): N 117.013 117.013 117.351 -0.338 RESID 70 (D): HA 4.339 4.339 4.404 -0.065 RESID 70 (D): C 178.330 178.330 177.445 0.885 RESID 70 (D): CA 57.131 57.131 56.874 0.257 RESID 70 (D): CB 40.465 40.465 41.333 -0.868 RESID 70 (D): H 8.216 8.216 8.493 -0.277 RESID 71 (N): N 112.777 112.777 116.445 -3.668 RESID 71 (N): HA 4.587 4.587 4.687 -0.100 RESID 71 (N): C 176.314 176.314 176.998 -0.684 RESID 71 (N): CA 55.474 55.474 55.002 0.472 RESID 71 (N): CB 40.592 40.592 39.369 1.223 RESID 71 (N): H 7.582 7.582 8.132 -0.550 RESID 72 (L): N 116.551 116.551 117.877 -1.326 RESID 72 (L): HA 4.494 4.494 4.359 0.135 RESID 72 (L): C 177.500 177.500 176.471 1.029 RESID 72 (L): CA 54.590 54.590 55.072 -0.481 RESID 72 (L): CB 42.862 42.862 41.267 1.595 RESID 72 (L): H 8.201 8.201 8.201 0.000 RESID 73 (N): N 118.974 118.974 118.654 0.320 RESID 73 (N): HA 4.392 4.392 4.785 -0.393 RESID 73 (N): C 177.151 177.151 176.785 0.366 RESID 73 (N): CA 56.276 56.276 55.001 1.275 RESID 73 (N): CB 38.853 38.853 37.998 0.855 RESID 73 (N): H 7.406 7.406 7.710 -0.304 RESID 74 (G): N 116.478 116.478 114.321 2.157 RESID 74 (G): C 172.756 172.756 174.636 -1.880 RESID 74 (G): CA 45.662 45.662 44.917 0.745 RESID 74 (G): H 9.106 9.106 8.759 0.347 RESID 75 (F): N 123.853 123.853 122.961 0.892 RESID 75 (F): HA 4.328 4.328 4.434 -0.106 RESID 75 (F): C 175.065 175.065 174.803 0.262 RESID 75 (F): CA 58.371 58.371 58.110 0.261 RESID 75 (F): CB 40.947 40.947 40.155 0.792 RESID 75 (F): H 8.074 8.074 8.149 -0.075 RESID 76 (K): N 126.700 126.700 128.112 -1.412 RESID 76 (K): HA 4.536 4.536 5.041 -0.505 RESID 76 (K): C 175.395 175.395 175.839 -0.444 RESID 76 (K): CA 56.227 56.227 55.152 1.075 RESID 76 (K): CB 32.969 32.969 32.038 0.931 RESID 76 (K): H 7.766 7.766 7.846 -0.080 RESID 77 (I): N 120.686 120.686 124.421 -3.735 RESID 77 (I): HA 4.231 4.231 4.113 0.118 RESID 77 (I): C 177.605 177.605 176.218 1.387 RESID 77 (I): CA 59.981 59.981 60.906 -0.925 RESID 77 (I): CB 40.409 40.409 40.103 0.306 RESID 77 (I): H 8.005 8.005 8.980 -0.975 RESID 78 (G): N 118.352 118.352 115.824 2.528 RESID 78 (G): C 175.639 175.639 175.342 0.297 RESID 78 (G): CA 47.227 47.227 45.160 2.067 RESID 78 (G): H 9.800 9.800 9.054 0.746 RESID 79 (G): N 104.167 104.167 102.667 1.500 RESID 79 (G): C 173.371 173.371 174.374 -1.003 RESID 79 (G): CA 45.037 45.037 45.170 -0.133 RESID 79 (G): H 8.795 8.795 8.352 0.443 RESID 80 (R): N 119.090 119.090 121.208 -2.118 RESID 80 (R): HA 4.590 4.590 4.755 -0.165 RESID 80 (R): C 174.563 174.563 174.562 0.001 RESID 80 (R): CA 54.615 54.615 53.767 0.848 RESID 80 (R): CB 33.487 33.487 32.057 1.430 RESID 80 (R): H 7.281 7.281 7.732 -0.451 RESID 81 (A): N 126.039 126.039 124.453 1.586 RESID 81 (A): HA 4.216 4.216 5.112 -0.896 RESID 81 (A): C 177.149 177.149 177.232 -0.083 RESID 81 (A): CA 51.081 51.081 50.166 0.915 RESID 81 (A): CB 19.226 19.226 20.335 -1.109 RESID 81 (A): H 8.651 8.651 8.431 0.220 RESID 82 (L): N 125.451 125.451 125.589 -0.138 RESID 82 (L): HA 4.390 4.390 4.253 0.137 RESID 82 (L): C 177.498 177.498 176.709 0.789 RESID 82 (L): CA 56.065 56.065 54.951 1.114 RESID 82 (L): CB 43.267 43.267 41.670 1.597 RESID 82 (L): H 8.805 8.805 8.851 -0.046 RESID 83 (K): N 123.253 123.253 126.651 -3.398 RESID 83 (K): C 174.892 174.892 175.286 -0.394 RESID 83 (K): CA 54.892 54.892 55.683 -0.791 RESID 83 (K): H 7.768 7.768 8.325 -0.557 RESID 84 (I): N 125.577 125.577 125.349 0.228 RESID 84 (I): HA 5.581 5.581 5.435 0.146 RESID 84 (I): C 174.901 174.901 175.458 -0.557 RESID 84 (I): CA 58.803 58.803 58.294 0.509 RESID 84 (I): CB 40.306 40.306 39.268 1.038 RESID 84 (I): H 8.616 8.616 8.259 0.357 RESID 85 (D): N 125.373 125.373 124.885 0.488 RESID 85 (D): HA 4.909 4.909 4.801 0.108 RESID 85 (D): C 174.826 174.826 174.068 0.758 RESID 85 (D): CA 52.372 52.372 52.358 0.014 RESID 85 (D): CB 45.290 45.290 44.267 1.023 RESID 85 (D): H 8.907 8.907 8.613 0.294 RESID 86 (H): N 121.396 121.396 119.069 2.327 RESID 86 (H): CA 57.540 57.540 56.792 0.748 RESID 86 (H): CB 30.985 30.985 31.837 -0.852 RESID 86 (H): H 8.970 8.970 8.565 0.405 RESID 87 (T): N 116.761 116.761 115.783 0.978 RESID 87 (T): HA 4.652 4.652 4.614 0.038 RESID 87 (T): C 171.272 171.272 172.899 -1.627 RESID 87 (T): CA 60.710 60.710 61.219 -0.509 RESID 87 (T): CB 69.764 69.764 70.701 -0.937 RESID 87 (T): H 8.557 8.557 8.850 -0.293 RESID 88 (F): N 120.343 120.343 125.775 -5.432 RESID 88 (F): HA 5.273 5.273 4.867 0.406 RESID 88 (F): C 174.288 174.288 173.417 0.871 RESID 88 (F): CA 55.959 55.959 56.924 -0.965 RESID 88 (F): CB 41.079 41.079 40.403 0.676 RESID 88 (F): H 8.114 8.114 8.556 -0.442 RESID 89 (Y): N 123.043 123.043 128.099 -5.056 RESID 89 (Y): HA 4.026 4.026 4.102 -0.076 RESID 89 (Y): C 173.155 173.155 172.999 0.156 RESID 89 (Y): CA 57.493 57.493 56.663 0.830 RESID 89 (Y): CB 39.829 39.829 41.129 -1.300 RESID 89 (Y): H 8.176 8.176 7.956 0.220 RESID 90 (R): N 129.004 129.004 124.845 4.159 RESID 90 (R): HA 4.398 4.398 4.371 0.027 RESID 90 (R): CA 51.548 51.548 51.556 -0.008 RESID 90 (R): CB 30.882 30.882 30.899 -0.017 RESID 90 (R): H 7.078 7.078 7.492 -0.414 RESID 91 (P): HA 4.155 4.155 4.300 -0.145 RESID 91 (P): C 176.340 176.340 176.495 -0.155 RESID 91 (P): CA 62.454 62.454 63.043 -0.589 RESID 91 (P): CB 33.072 33.072 31.823 1.249 RESID 92 (K): N 119.682 119.682 124.425 -4.743 RESID 92 (K): CA 54.711 54.711 54.309 0.403 RESID 92 (K): H 8.644 8.644 8.867 -0.223 RESID 93 (R): C 178.899 178.899 177.815 1.084 RESID 93 (R): CA 59.125 59.125 59.226 -0.101 RESID 94 (S): N 112.166 112.166 114.065 -1.899 RESID 94 (S): HA 4.176 4.176 4.308 -0.132 RESID 94 (S): C 175.776 175.776 175.059 0.717 RESID 94 (S): CA 60.031 60.031 60.036 -0.005 RESID 94 (S): CB 62.152 62.152 63.025 -0.873 RESID 94 (S): H 8.299 8.299 8.329 -0.030 RESID 95 (L): N 122.179 122.179 120.740 1.439 RESID 95 (L): HA 4.651 4.651 4.528 0.123 RESID 95 (L): C 175.381 175.381 176.505 -1.124 RESID 95 (L): CA 53.934 53.934 53.207 0.727 RESID 95 (L): CB 41.861 41.861 40.727 1.134 RESID 95 (L): H 7.159 7.159 7.480 -0.321 RESID 96 (Q): N 118.834 118.834 120.270 -1.436 RESID 96 (Q): HA 4.030 4.030 4.104 -0.074 RESID 96 (Q): C 177.751 177.751 177.567 0.184 RESID 96 (Q): CA 60.705 60.705 59.135 1.570 RESID 96 (Q): CB 28.822 28.822 28.280 0.542 RESID 96 (Q): H 7.329 7.329 7.638 -0.309 RESID 97 (K): N 116.469 116.469 119.930 -3.461 RESID 97 (K): HA 4.060 4.060 3.999 0.061 RESID 97 (K): C 179.164 179.164 178.881 0.283 RESID 97 (K): CA 59.430 59.430 58.791 0.639 RESID 97 (K): CB 31.511 31.511 31.482 0.029 RESID 97 (K): H 8.614 8.614 8.317 0.297 RESID 98 (Y): N 124.165 124.165 120.832 3.333 RESID 98 (Y): HA 4.079 4.079 4.069 0.010 RESID 98 (Y): C 177.316 177.316 178.280 -0.964 RESID 98 (Y): CA 62.205 62.205 62.041 0.164 RESID 98 (Y): CB 37.162 37.162 38.222 -1.060 RESID 98 (Y): H 7.585 7.585 7.522 0.063 RESID 99 (Y): N 117.955 117.955 117.083 0.872 RESID 99 (Y): HA 5.078 5.078 4.226 0.852 RESID 99 (Y): C 180.957 180.957 178.665 2.292 RESID 99 (Y): CA 57.741 57.741 59.754 -2.013 RESID 99 (Y): CB 37.083 37.083 37.498 -0.415 RESID 99 (Y): H 8.660 8.660 7.741 0.919 RESID 100 (E): N 118.796 118.796 118.928 -0.132 RESID 100 (E): HA 4.024 4.024 4.006 0.018 RESID 100 (E): C 178.571 178.571 179.132 -0.561 RESID 100 (E): CA 59.400 59.400 59.135 0.265 RESID 100 (E): CB 29.660 29.660 29.013 0.647 RESID 100 (E): H 8.263 8.263 8.485 -0.222 RESID 101 (A): N 123.346 123.346 121.874 1.472 RESID 101 (A): HA 4.244 4.244 4.104 0.140 RESID 101 (A): C 181.331 181.331 180.076 1.255 RESID 101 (A): CA 54.851 54.851 55.027 -0.176 RESID 101 (A): CB 18.559 18.559 18.313 0.246 RESID 101 (A): H 7.966 7.966 8.187 -0.221 RESID 102 (V): N 120.241 120.241 119.084 1.157 RESID 102 (V): HA 3.713 3.713 3.565 0.148 RESID 102 (V): C 176.967 176.967 177.596 -0.629 RESID 102 (V): CA 67.433 67.433 66.548 0.885 RESID 102 (V): CB 31.721 31.721 31.418 0.303 RESID 102 (V): H 8.331 8.331 7.701 0.630 RESID 103 (K): N 120.001 120.001 120.750 -0.749 RESID 103 (K): HA 3.859 3.859 3.913 -0.053 RESID 103 (K): C 178.500 178.500 178.598 -0.098 RESID 103 (K): CA 59.652 59.652 60.172 -0.520 RESID 103 (K): CB 32.040 32.040 32.440 -0.400 RESID 103 (K): H 8.201 8.201 8.416 -0.215 RESID 104 (E): N 116.335 116.335 116.947 -0.612 RESID 104 (E): HA 3.928 3.928 4.075 -0.147 RESID 104 (E): C 178.645 178.645 178.903 -0.258 RESID 104 (E): CA 59.110 59.110 59.044 0.066 RESID 104 (E): CB 29.607 29.607 29.029 0.578 RESID 104 (E): H 7.909 7.909 8.114 -0.205 RESID 105 (E): N 119.210 119.210 121.142 -1.932 RESID 105 (E): HA 3.844 3.844 4.116 -0.272 RESID 105 (E): C 178.613 178.613 178.913 -0.300 RESID 105 (E): CA 58.162 58.162 58.588 -0.426 RESID 105 (E): CB 29.754 29.754 29.400 0.354 RESID 105 (E): H 7.257 7.257 7.544 -0.287 RESID 106 (L): N 117.408 117.408 118.965 -1.557 RESID 106 (L): HA 3.976 3.976 3.964 0.012 RESID 106 (L): C 178.646 178.646 178.658 -0.012 RESID 106 (L): CA 56.699 56.699 57.784 -1.085 RESID 106 (L): CB 40.455 40.455 41.620 -1.165 RESID 106 (L): H 8.169 8.169 8.461 -0.292 RESID 107 (D): N 119.073 119.073 120.181 -1.108 RESID 107 (D): HA 4.521 4.521 4.321 0.200 RESID 107 (D): C 177.069 177.069 178.243 -1.174 RESID 107 (D): CA 55.099 55.099 57.928 -2.829 RESID 107 (D): CB 40.670 40.670 40.983 -0.313 RESID 107 (D): H 8.003 8.003 8.301 -0.298 RESID 108 (R): N 120.705 120.705 115.480 5.225 RESID 108 (R): HA 4.067 4.067 4.479 -0.412 RESID 108 (R): C 176.990 176.990 177.512 -0.522 RESID 108 (R): CA 57.517 57.517 57.334 0.183 RESID 108 (R): CB 30.407 30.407 29.528 0.879 RESID 108 (R): H 7.603 7.603 7.900 -0.297 RESID 109 (D): N 120.246 120.246 119.970 0.276 RESID 109 (D): HA 4.521 4.521 4.551 -0.030 RESID 109 (D): C 176.630 176.630 178.033 -1.403 RESID 109 (D): CA 55.028 55.028 56.118 -1.090 RESID 109 (D): CB 40.936 40.936 41.328 -0.392 RESID 109 (D): H 8.226 8.226 7.662 0.564 RESID 110 (I): N 120.386 120.386 119.698 0.688 RESID 110 (I): HA 3.987 3.987 3.890 0.097 RESID 110 (I): C 176.996 176.996 176.572 0.424 RESID 110 (I): CA 62.241 62.241 63.842 -1.601 RESID 110 (I): CB 38.359 38.359 38.931 -0.572 RESID 110 (I): H 7.863 7.863 8.013 -0.150 RESID 111 (V): N 122.548 122.548 118.377 4.171 RESID 111 (V): HA 3.946 3.946 4.335 -0.389 RESID 111 (V): C 176.938 176.938 173.928 3.010 RESID 111 (V): CA 63.499 63.499 61.114 2.385 RESID 111 (V): CB 32.223 32.223 33.907 -1.683 RESID 111 (V): H 8.016 8.016 7.578 0.438 RESID 112 (S): N 117.984 117.984 122.709 -4.725 RESID 112 (S): HA 4.317 4.317 4.833 -0.516 RESID 112 (S): C 175.154 175.154 174.276 0.878 RESID 112 (S): CA 59.025 59.025 57.284 1.741 RESID 112 (S): CB 63.419 63.419 64.341 -0.922 RESID 112 (S): H 8.187 8.187 8.418 -0.231 RESID 113 (K): N 122.727 122.727 121.480 1.247 RESID 113 (K): HA 4.209 4.209 4.378 -0.169 RESID 113 (K): C 176.713 176.713 177.111 -0.398 RESID 113 (K): CA 56.844 56.844 56.512 0.332 RESID 113 (K): CB 32.794 32.794 32.749 0.045 RESID 113 (K): H 8.152 8.152 8.561 -0.409 RESID 114 (N): N 118.886 118.886 123.153 -4.267 RESID 114 (N): C 175.227 175.227 175.981 -0.754 RESID 114 (N): CA 53.549 53.549 54.133 -0.584 RESID 114 (N): H 8.261 8.261 8.961 -0.700 RESID 115 (N): N 119.345 119.345 119.365 -0.020 RESID 115 (N): C 174.896 174.896 176.035 -1.139 RESID 115 (N): CA 53.476 53.476 56.465 -2.989 RESID 115 (N): H 8.257 8.257 8.492 -0.235 RESID 116 (A): N 123.669 123.669 119.567 4.102 RESID 116 (A): HA 4.254 4.254 4.492 -0.238 RESID 116 (A): C 177.567 177.567 177.579 -0.012 RESID 116 (A): CA 52.678 52.678 52.719 -0.041 RESID 116 (A): CB 19.243 19.243 18.982 0.261 RESID 116 (A): H 8.094 8.094 8.040 0.054 RESID 117 (E): N 120.083 120.083 119.324 0.759 RESID 117 (E): C 175.564 175.564 177.331 -1.767 RESID 117 (E): CA 56.602 56.602 57.260 -0.658 RESID 117 (E): H 8.221 8.221 7.662 0.559 N HA C CA CB H RESID 3 (M): 2.413 -0.060 -1.357 0.947 1.221 0.319 RESID 4 (G): 2.503 ----- -1.503 -0.475 ----- 0.573 RESID 5 (N): -1.156 0.100 -1.513 -2.227 0.944 0.408 RESID 6 (E): 1.669 -0.190 0.151 0.458 0.325 0.767 RESID 7 (Y): 3.325 -0.353 -0.475 0.364 -1.037 0.262 RESID 8 (K): 0.503 -0.027 -1.080 -2.614 1.175 0.417 RESID 9 (D): 2.872 0.025 0.044 -0.455 1.333 -0.350 RESID 10 (N): 0.304 -0.089 0.638 0.349 -1.027 0.462 RESID 11 (A): -0.930 0.235 ----- 0.899 1.112 1.087 RESID 12 (Y): ----- -0.355 2.605 0.029 -0.349 ----- RESID 13 (I): -4.957 -0.281 0.178 1.240 -0.807 0.368 RESID 14 (Y): -2.878 -0.564 -0.725 -0.518 -0.657 0.157 RESID 15 (I): 1.859 -0.908 -1.892 0.549 -1.427 0.501 RESID 16 (G): 0.110 ----- -0.354 0.190 ----- 1.202 RESID 17 (N): -1.438 -0.135 0.365 -0.978 -1.111 0.069 RESID 18 (L): -6.602 -0.490 2.050 0.661 -2.243 -0.031 RESID 19 (N): 4.490 -0.435 1.228 1.820 -1.295 0.199 RESID 20 (R): 5.057 -0.425 -1.526 0.590 -0.519 0.152 RESID 21 (E): 0.436 -0.103 0.969 0.532 0.206 0.602 RESID 22 (L): -6.472 -0.075 2.801 1.421 0.007 -0.285 RESID 23 (T): -2.543 -0.482 -0.693 0.133 -0.029 -0.187 RESID 24 (E): -2.475 -0.507 -0.298 2.484 -1.627 0.696 RESID 25 (G): -2.997 ----- -0.266 0.205 ----- 0.526 RESID 26 (D): -0.063 0.098 -0.739 -0.707 0.848 0.356 RESID 27 (I): -1.538 -0.095 0.181 0.525 -0.367 0.296 RESID 28 (L): -1.191 -0.285 1.153 0.262 -0.377 -0.120 RESID 29 (T): 3.025 -0.041 0.040 0.254 -0.306 0.859 RESID 30 (V): -0.621 0.100 0.614 0.192 2.038 -0.181 RESID 31 (F): -4.787 -0.369 2.160 2.169 -0.308 0.830 RESID 32 (S): 4.456 0.883 -2.534 0.107 0.245 0.279 RESID 33 (E): -3.367 -0.077 -0.953 -0.616 0.241 -0.715 RESID 34 (Y): -5.158 -0.087 -1.422 1.421 0.985 -0.446 RESID 35 (G): -3.545 ----- -3.690 -0.588 ----- -0.407 RESID 36 (V): 1.050 0.069 ----- 0.731 -0.760 0.839 RESID 37 (P): ----- -0.216 0.382 -0.411 0.569 ----- RESID 38 (V): -9.224 -0.115 -0.027 0.904 -2.027 1.220 RESID 39 (D): -2.659 0.039 -0.146 -0.443 1.893 -0.995 RESID 40 (V): -2.421 0.079 -3.618 0.219 -0.448 -0.646 RESID 41 (I): -4.330 0.040 1.417 1.437 ----- -0.415 RESID 42 (L): -0.294 -0.188 -0.982 -0.855 -0.482 -0.543 RESID 43 (S): -1.448 -0.384 0.280 1.718 1.186 0.046 RESID 44 (R): 2.694 0.075 -0.704 -0.574 1.466 0.610 RESID 45 (D): 0.489 -0.243 0.112 0.039 1.160 -0.153 RESID 46 (E): -0.115 -0.271 -1.291 0.124 -0.046 0.172 RESID 47 (N): -1.763 0.238 -0.357 -0.553 0.938 0.576 RESID 48 (T): -3.800 -0.133 1.602 -0.856 0.172 -0.479 RESID 49 (G): 1.069 ----- -0.686 0.881 ----- 0.410 RESID 50 (E): -1.264 -0.391 -0.112 1.110 0.388 -0.121 RESID 51 (S): -5.205 -0.018 1.809 -1.524 1.991 0.208 RESID 52 (Q): -1.369 0.115 0.346 -1.759 0.566 0.294 RESID 53 (G): -1.101 ----- -1.079 1.625 ----- 0.341 RESID 54 (F): -0.623 0.107 -1.034 0.454 0.743 -0.415 RESID 55 (A): 1.503 0.314 -1.358 -1.578 ----- 0.999 RESID 56 (Y): -1.438 -0.155 0.856 -1.080 -0.481 0.039 RESID 57 (L): -0.343 -0.448 -2.027 0.692 0.420 -0.060 RESID 58 (K): -1.001 0.066 1.297 0.461 1.854 -0.929 RESID 59 (Y): 5.188 0.307 1.669 3.108 1.351 1.187 RESID 60 (E): -0.687 -0.635 -0.218 3.002 0.669 0.327 RESID 61 (D): -7.232 0.221 1.160 -2.569 1.074 -0.203 RESID 62 (Q): 2.657 0.078 1.038 -0.583 -1.015 0.316 RESID 63 (R): 1.282 -0.145 0.910 1.068 -0.163 0.430 RESID 64 (S): 1.529 -0.242 -1.625 0.470 -0.702 -1.141 RESID 65 (T): -1.135 -0.794 -1.300 0.908 -0.607 -0.230 RESID 66 (I): -1.619 -0.230 -0.014 -0.277 4.462 -0.633 RESID 67 (L): -5.191 0.041 1.857 -0.905 0.763 -0.999 RESID 68 (A): 0.647 -0.664 -0.458 0.417 0.496 0.005 RESID 69 (V): -0.980 -0.345 0.459 -0.383 -0.075 0.300 RESID 70 (D): -0.338 -0.065 0.885 0.257 -0.868 -0.277 RESID 71 (N): -3.668 -0.100 -0.684 0.472 1.223 -0.550 RESID 72 (L): -1.326 0.135 1.029 -0.481 1.595 0.000 RESID 73 (N): 0.320 -0.393 0.366 1.275 0.855 -0.304 RESID 74 (G): 2.157 ----- -1.880 0.745 ----- 0.347 RESID 75 (F): 0.892 -0.106 0.262 0.261 0.792 -0.075 RESID 76 (K): -1.412 -0.505 -0.444 1.075 0.931 -0.080 RESID 77 (I): -3.735 0.118 1.387 -0.925 0.306 -0.975 RESID 78 (G): 2.528 ----- 0.297 2.067 ----- 0.746 RESID 79 (G): 1.500 ----- -1.003 -0.133 ----- 0.443 RESID 80 (R): -2.118 -0.165 0.001 0.848 1.430 -0.451 RESID 81 (A): 1.586 -0.896 -0.083 0.915 -1.109 0.220 RESID 82 (L): -0.138 0.137 0.789 1.114 1.597 -0.046 RESID 83 (K): -3.398 ----- -0.394 -0.791 ----- -0.557 RESID 84 (I): 0.228 0.146 -0.557 0.509 1.038 0.357 RESID 85 (D): 0.488 0.108 0.758 0.014 1.023 0.294 RESID 86 (H): 2.327 ----- ----- 0.748 -0.852 0.405 RESID 87 (T): 0.978 0.038 -1.627 -0.509 -0.937 -0.293 RESID 88 (F): -5.432 0.406 0.871 -0.965 0.676 -0.442 RESID 89 (Y): -5.056 -0.076 0.156 0.830 -1.300 0.220 RESID 90 (R): 4.159 0.027 ----- -0.008 -0.017 -0.414 RESID 91 (P): ----- -0.145 -0.155 -0.589 1.249 ----- RESID 92 (K): -4.743 ----- ----- 0.403 ----- -0.223 RESID 93 (R): ----- ----- 1.084 -0.101 ----- ----- RESID 94 (S): -1.899 -0.132 0.717 -0.005 -0.873 -0.030 RESID 95 (L): 1.439 0.123 -1.124 0.727 1.134 -0.321 RESID 96 (Q): -1.436 -0.074 0.184 1.570 0.542 -0.309 RESID 97 (K): -3.461 0.061 0.283 0.639 0.029 0.297 RESID 98 (Y): 3.333 0.010 -0.964 0.164 -1.060 0.063 RESID 99 (Y): 0.872 0.852 2.292 -2.013 -0.415 0.919 RESID 100 (E): -0.132 0.018 -0.561 0.265 0.647 -0.222 RESID 101 (A): 1.472 0.140 1.255 -0.176 0.246 -0.221 RESID 102 (V): 1.157 0.148 -0.629 0.885 0.303 0.630 RESID 103 (K): -0.749 -0.053 -0.098 -0.520 -0.400 -0.215 RESID 104 (E): -0.612 -0.147 -0.258 0.066 0.578 -0.205 RESID 105 (E): -1.932 -0.272 -0.300 -0.426 0.354 -0.287 RESID 106 (L): -1.557 0.012 -0.012 -1.085 -1.165 -0.292 RESID 107 (D): -1.108 0.200 -1.174 -2.829 -0.313 -0.298 RESID 108 (R): 5.225 -0.412 -0.522 0.183 0.879 -0.297 RESID 109 (D): 0.276 -0.030 -1.403 -1.090 -0.392 0.564 RESID 110 (I): 0.688 0.097 0.424 -1.601 -0.572 -0.150 RESID 111 (V): 4.171 -0.389 3.010 2.385 -1.683 0.438 RESID 112 (S): -4.725 -0.516 0.878 1.741 -0.922 -0.231 RESID 113 (K): 1.247 -0.169 -0.398 0.332 0.045 -0.409 RESID 114 (N): -4.267 ----- -0.754 -0.584 ----- -0.700 RESID 115 (N): -0.020 ----- -1.139 -2.989 ----- -0.235 RESID 116 (A): 4.102 -0.238 -0.012 -0.041 0.261 0.054 RESID 117 (E): 0.759 ----- -1.767 -0.658 ----- 0.559 DATA CS_STAT_INFO N RMS: 2.934 ppm Count: 111 Average Difference: 0.614 +/- 2.882 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 118 Average Difference: 0.074 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 1.214 ppm Count: 111 Average Difference: 0.091 +/- 1.216 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 116 Average Difference: -0.124 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 1.059 ppm Count: 99 Average Difference: -0.177 +/- 1.049 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 111 Average Difference: -0.058 +/- 0.505 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.286 4.286 4.364 -0.078 RESID 2 (A): C 177.853 177.853 179.497 -1.644 RESID 2 (A): CA 52.661 52.661 53.556 -0.895 RESID 2 (A): CB 19.308 19.308 19.338 -0.030 RESID 3 (M): N 119.404 119.404 117.085 2.319 RESID 3 (M): HA 4.435 4.435 4.590 -0.155 RESID 3 (M): C 176.731 176.731 177.313 -0.582 RESID 3 (M): CA 55.503 55.503 55.647 -0.144 RESID 3 (M): CB 32.795 32.795 32.479 0.316 RESID 3 (M): H 8.530 8.530 8.255 0.275 RESID 4 (G): N 109.968 109.968 106.744 3.224 RESID 4 (G): C 174.057 174.057 174.255 -0.198 RESID 4 (G): CA 45.363 45.363 44.974 0.389 RESID 4 (G): H 8.414 8.414 8.009 0.405 RESID 5 (N): N 118.659 118.659 117.635 1.024 RESID 5 (N): HA 4.606 4.606 4.308 0.298 RESID 5 (N): C 175.443 175.443 175.513 -0.070 RESID 5 (N): CA 53.530 53.530 54.160 -0.630 RESID 5 (N): CB 38.876 38.876 38.126 0.750 RESID 5 (N): H 8.326 8.326 8.393 -0.067 RESID 6 (E): N 120.909 120.909 118.095 2.814 RESID 6 (E): HA 4.097 4.097 4.305 -0.208 RESID 6 (E): C 176.261 176.261 174.766 1.495 RESID 6 (E): CA 57.171 57.171 55.774 1.397 RESID 6 (E): CB 29.715 29.715 29.991 -0.276 RESID 6 (E): H 8.633 8.633 7.999 0.634 RESID 7 (Y): N 120.283 120.283 114.796 5.487 RESID 7 (Y): HA 4.440 4.440 4.550 -0.110 RESID 7 (Y): C 175.789 175.789 176.120 -0.331 RESID 7 (Y): CA 58.061 58.061 58.653 -0.592 RESID 7 (Y): CB 38.193 38.193 37.259 0.934 RESID 7 (Y): H 8.069 8.069 7.184 0.885 RESID 8 (K): N 121.780 121.780 119.434 2.346 RESID 8 (K): HA 4.107 4.107 4.443 -0.336 RESID 8 (K): C 175.970 175.970 177.745 -1.775 RESID 8 (K): CA 56.550 56.550 56.758 -0.208 RESID 8 (K): CB 33.141 33.141 34.027 -0.886 RESID 8 (K): H 7.868 7.868 8.200 -0.332 RESID 9 (D): N 119.825 119.825 120.019 -0.194 RESID 9 (D): HA 4.577 4.577 4.699 -0.122 RESID 9 (D): C 175.979 175.979 175.984 -0.005 RESID 9 (D): CA 54.608 54.608 55.971 -1.363 RESID 9 (D): CB 41.455 41.455 40.998 0.458 RESID 9 (D): H 8.164 8.164 8.956 -0.792 RESID 10 (N): N 119.410 119.410 115.041 4.369 RESID 10 (N): HA 4.935 4.935 5.064 -0.129 RESID 10 (N): C 174.654 174.654 174.746 -0.092 RESID 10 (N): CA 52.792 52.792 52.845 -0.053 RESID 10 (N): CB 38.554 38.554 37.969 0.585 RESID 10 (N): H 8.284 8.284 8.389 -0.105 RESID 11 (A): N 122.716 122.716 123.494 -0.778 RESID 11 (A): HA 4.521 4.521 4.483 0.038 RESID 11 (A): CA 53.148 53.148 52.045 1.103 RESID 11 (A): CB 19.223 19.223 18.413 0.810 RESID 11 (A): H 8.260 8.260 7.360 0.900 RESID 12 (Y): HA 4.943 4.943 4.902 0.041 RESID 12 (Y): C 177.075 177.075 174.290 2.785 RESID 12 (Y): CA 57.314 57.314 57.097 0.217 RESID 12 (Y): CB 42.614 42.614 42.561 0.053 RESID 13 (I): N 114.211 114.211 119.470 -5.259 RESID 13 (I): HA 4.981 4.981 5.157 -0.176 RESID 13 (I): C 174.500 174.500 174.227 0.273 RESID 13 (I): CA 60.380 60.380 59.026 1.354 RESID 13 (I): CB 39.792 39.792 40.380 -0.588 RESID 13 (I): H 9.358 9.358 8.664 0.694 RESID 14 (Y): N 124.891 124.891 128.768 -3.877 RESID 14 (Y): HA 4.579 4.579 5.064 -0.485 RESID 14 (Y): C 173.192 173.192 173.991 -0.799 RESID 14 (Y): CA 56.202 56.202 57.030 -0.828 RESID 14 (Y): CB 40.163 40.163 40.302 -0.139 RESID 14 (Y): H 9.163 9.163 8.986 0.177 RESID 15 (I): N 127.801 127.801 126.459 1.342 RESID 15 (I): HA 4.210 4.210 5.213 -1.003 RESID 15 (I): C 173.823 173.823 175.850 -2.027 RESID 15 (I): CA 59.616 59.616 58.762 0.854 RESID 15 (I): CB 39.735 39.735 41.121 -1.387 RESID 15 (I): H 8.569 8.569 8.520 0.049 RESID 16 (G): N 112.441 112.441 111.396 1.045 RESID 16 (G): C 173.159 173.159 173.460 -0.301 RESID 16 (G): CA 43.244 43.244 43.019 0.225 RESID 16 (G): H 9.354 9.354 7.931 1.423 RESID 17 (N): N 114.797 114.797 119.939 -5.142 RESID 17 (N): HA 4.347 4.347 4.517 -0.170 RESID 17 (N): C 174.834 174.834 175.618 -0.784 RESID 17 (N): CA 53.214 53.214 53.998 -0.784 RESID 17 (N): CB 37.826 37.826 38.251 -0.425 RESID 17 (N): H 8.552 8.552 8.550 0.002 RESID 18 (L): N 114.526 114.526 126.157 -11.631 RESID 18 (L): HA 3.994 3.994 4.472 -0.478 RESID 18 (L): C 177.948 177.948 176.193 1.755 RESID 18 (L): CA 53.772 53.772 53.792 -0.020 RESID 18 (L): CB 42.385 42.385 43.353 -0.968 RESID 18 (L): H 7.743 7.743 8.272 -0.529 RESID 19 (N): N 122.718 122.718 117.125 5.593 RESID 19 (N): HA 4.302 4.302 4.677 -0.375 RESID 19 (N): C 178.040 178.040 176.900 1.140 RESID 19 (N): CA 54.421 54.421 53.814 0.607 RESID 19 (N): CB 38.580 38.580 39.252 -0.672 RESID 19 (N): H 8.758 8.758 8.459 0.299 RESID 20 (R): N 128.821 128.821 123.241 5.580 RESID 20 (R): HA 3.790 3.790 4.008 -0.218 RESID 20 (R): C 175.566 175.566 176.144 -0.578 RESID 20 (R): CA 58.775 58.775 58.819 -0.044 RESID 20 (R): CB 29.642 29.642 30.036 -0.394 RESID 20 (R): H 8.997 8.997 8.670 0.327 RESID 21 (E): N 117.438 117.438 117.594 -0.156 RESID 21 (E): HA 4.214 4.214 4.255 -0.041 RESID 21 (E): C 177.076 177.076 176.136 0.940 RESID 21 (E): CA 56.677 56.677 56.486 0.191 RESID 21 (E): CB 30.451 30.451 28.655 1.796 RESID 21 (E): H 9.043 9.043 8.348 0.695 RESID 22 (L): N 116.311 116.311 122.190 -5.879 RESID 22 (L): HA 4.491 4.491 4.369 0.122 RESID 22 (L): C 178.389 178.389 176.037 2.352 RESID 22 (L): CA 55.496 55.496 54.543 0.953 RESID 22 (L): CB 42.148 42.148 43.327 -1.179 RESID 22 (L): H 7.183 7.183 7.353 -0.170 RESID 23 (T): N 113.850 113.850 114.986 -1.136 RESID 23 (T): HA 4.289 4.289 4.680 -0.391 RESID 23 (T): C 175.229 175.229 175.595 -0.366 RESID 23 (T): CA 59.895 59.895 59.541 0.353 RESID 23 (T): CB 71.989 71.989 72.205 -0.216 RESID 23 (T): H 8.743 8.743 9.104 -0.361 RESID 24 (E): N 119.724 119.724 122.582 -2.858 RESID 24 (E): HA 3.591 3.591 4.107 -0.516 RESID 24 (E): C 178.597 178.597 178.990 -0.393 RESID 24 (E): CA 63.490 63.490 60.948 2.542 RESID 24 (E): CB 27.433 27.433 29.116 -1.683 RESID 24 (E): H 9.641 9.641 9.005 0.636 RESID 25 (G): N 104.430 104.430 107.651 -3.221 RESID 25 (G): C 175.425 175.425 175.772 -0.347 RESID 25 (G): CA 47.334 47.334 46.895 0.439 RESID 25 (G): H 8.423 8.423 7.868 0.555 RESID 26 (D): N 123.128 123.128 123.403 -0.275 RESID 26 (D): HA 4.530 4.530 4.416 0.114 RESID 26 (D): C 177.878 177.878 178.692 -0.814 RESID 26 (D): CA 57.429 57.429 57.741 -0.312 RESID 26 (D): CB 41.612 41.612 40.823 0.789 RESID 26 (D): H 7.859 7.859 7.478 0.381 RESID 27 (I): N 118.864 118.864 120.469 -1.605 RESID 27 (I): HA 3.534 3.534 3.730 -0.196 RESID 27 (I): C 178.225 178.225 178.386 -0.161 RESID 27 (I): CA 65.627 65.627 65.027 0.600 RESID 27 (I): CB 37.614 37.614 38.014 -0.400 RESID 27 (I): H 8.055 8.055 7.946 0.109 RESID 28 (L): N 119.416 119.416 120.826 -1.410 RESID 28 (L): HA 3.861 3.861 4.232 -0.371 RESID 28 (L): C 179.884 179.884 178.713 1.171 RESID 28 (L): CA 58.758 58.758 58.131 0.627 RESID 28 (L): CB 41.137 41.137 41.710 -0.573 RESID 28 (L): H 8.423 8.423 8.533 -0.110 RESID 29 (T): N 119.586 119.586 115.450 4.136 RESID 29 (T): HA 3.790 3.790 3.917 -0.127 RESID 29 (T): C 176.530 176.530 176.560 -0.030 RESID 29 (T): CA 67.322 67.322 67.174 0.148 RESID 29 (T): CB 68.372 68.372 68.539 -0.167 RESID 29 (T): H 8.552 8.552 7.796 0.756 RESID 30 (V): N 119.948 119.948 120.575 -0.627 RESID 30 (V): HA 3.601 3.601 3.594 0.007 RESID 30 (V): C 178.670 178.670 178.118 0.552 RESID 30 (V): CA 66.081 66.081 66.094 -0.013 RESID 30 (V): CB 32.993 32.993 31.186 1.807 RESID 30 (V): H 7.959 7.959 8.016 -0.057 RESID 31 (F): N 113.636 113.636 118.309 -4.673 RESID 31 (F): HA 4.006 4.006 4.579 -0.573 RESID 31 (F): C 180.133 180.133 177.740 2.393 RESID 31 (F): CA 62.266 62.266 60.526 1.740 RESID 31 (F): CB 37.711 37.711 37.988 -0.277 RESID 31 (F): H 8.726 8.726 8.213 0.513 RESID 32 (S): N 119.746 119.746 115.183 4.563 RESID 32 (S): HA 5.107 5.107 4.295 0.812 RESID 32 (S): C 173.450 173.450 176.279 -2.829 RESID 32 (S): CA 61.440 61.440 60.854 0.586 RESID 32 (S): CB 62.690 62.690 62.531 0.159 RESID 32 (S): H 8.564 8.564 7.959 0.605 RESID 33 (E): N 118.689 118.689 120.671 -1.982 RESID 33 (E): HA 3.854 3.854 4.029 -0.175 RESID 33 (E): C 176.471 176.471 177.347 -0.876 RESID 33 (E): CA 57.997 57.997 57.701 0.296 RESID 33 (E): CB 29.503 29.503 29.196 0.307 RESID 33 (E): H 6.733 6.733 7.550 -0.817 RESID 34 (Y): N 111.313 111.313 117.499 -6.186 RESID 34 (Y): HA 4.469 4.469 4.553 -0.084 RESID 34 (Y): C 174.351 174.351 176.454 -2.103 RESID 34 (Y): CA 57.940 57.940 58.158 -0.218 RESID 34 (Y): CB 39.557 39.557 39.217 0.340 RESID 34 (Y): H 6.662 6.662 7.355 -0.693 RESID 35 (G): N 106.055 106.055 108.159 -2.104 RESID 35 (G): C 170.709 170.709 173.924 -3.215 RESID 35 (G): CA 45.230 45.230 45.286 -0.056 RESID 35 (G): H 7.302 7.302 7.642 -0.340 RESID 36 (V): N 121.596 121.596 121.287 0.309 RESID 36 (V): HA 4.492 4.492 4.372 0.120 RESID 36 (V): CA 59.912 59.912 58.576 1.336 RESID 36 (V): CB 33.632 33.632 32.706 0.926 RESID 36 (V): H 8.595 8.595 7.689 0.906 RESID 37 (P): HA 4.499 4.499 4.715 -0.216 RESID 37 (P): C 176.150 176.150 175.578 0.572 RESID 37 (P): CA 62.320 62.320 61.995 0.325 RESID 37 (P): CB 31.945 31.945 31.576 0.369 RESID 38 (V): N 114.135 114.135 119.998 -5.863 RESID 38 (V): HA 4.436 4.436 4.169 0.267 RESID 38 (V): C 175.124 175.124 176.166 -1.042 RESID 38 (V): CA 60.488 60.488 60.862 -0.374 RESID 38 (V): CB 32.560 32.560 32.928 -0.368 RESID 38 (V): H 9.006 9.006 7.363 1.643 RESID 39 (D): N 118.095 118.095 121.244 -3.149 RESID 39 (D): HA 4.626 4.626 4.587 0.039 RESID 39 (D): C 174.577 174.577 174.977 -0.400 RESID 39 (D): CA 54.706 54.706 55.737 -1.031 RESID 39 (D): CB 43.495 43.495 41.366 2.129 RESID 39 (D): H 7.454 7.454 8.008 -0.554 RESID 40 (V): N 121.566 121.566 122.609 -1.043 RESID 40 (V): HA 4.897 4.897 4.397 0.500 RESID 40 (V): C 170.928 170.928 173.755 -2.827 RESID 40 (V): CA 60.729 60.729 60.963 -0.234 RESID 40 (V): CB 34.373 34.373 33.635 0.739 RESID 40 (V): H 7.576 7.576 8.300 -0.724 RESID 41 (I): N 125.247 125.247 129.651 -4.404 RESID 41 (I): HA 4.752 4.752 4.323 0.429 RESID 41 (I): C 175.440 175.440 174.084 1.356 RESID 41 (I): CA 61.609 61.609 59.822 1.787 RESID 41 (I): H 8.929 8.929 9.053 -0.124 RESID 42 (L): N 128.791 128.791 128.313 0.478 RESID 42 (L): HA 4.387 4.387 4.902 -0.515 RESID 42 (L): C 174.979 174.979 175.916 -0.937 RESID 42 (L): CA 53.345 53.345 53.047 0.298 RESID 42 (L): CB 43.298 43.298 46.106 -2.808 RESID 42 (L): H 8.309 8.309 8.472 -0.163 RESID 43 (S): N 122.753 122.753 121.803 0.950 RESID 43 (S): HA 3.821 3.821 4.454 -0.633 RESID 43 (S): C 173.870 173.870 173.914 -0.044 RESID 43 (S): CA 59.707 59.707 58.772 0.935 RESID 43 (S): CB 62.714 62.714 63.402 -0.688 RESID 43 (S): H 8.317 8.317 9.073 -0.756 RESID 44 (R): N 128.068 128.068 127.077 0.991 RESID 44 (R): HA 4.763 4.763 4.878 -0.115 RESID 44 (R): C 175.094 175.094 175.586 -0.492 RESID 44 (R): CA 54.100 54.100 54.710 -0.610 RESID 44 (R): CB 34.218 34.218 32.516 1.702 RESID 44 (R): H 8.152 8.152 7.794 0.358 RESID 45 (D): N 123.595 123.595 126.371 -2.776 RESID 45 (D): HA 4.172 4.172 4.660 -0.488 RESID 45 (D): C 177.467 177.467 177.006 0.461 RESID 45 (D): CA 54.898 54.898 54.338 0.560 RESID 45 (D): CB 43.568 43.568 43.354 0.214 RESID 45 (D): H 8.628 8.628 8.959 -0.331 RESID 46 (E): N 125.161 125.161 124.058 1.103 RESID 46 (E): HA 3.843 3.843 4.164 -0.321 RESID 46 (E): C 175.690 175.690 176.829 -1.139 RESID 46 (E): CA 58.861 58.861 58.709 0.152 RESID 46 (E): CB 29.636 29.636 29.809 -0.173 RESID 46 (E): H 9.013 9.013 8.834 0.179 RESID 47 (N): N 115.135 115.135 117.185 -2.050 RESID 47 (N): HA 4.842 4.842 4.628 0.214 RESID 47 (N): C 176.655 176.655 176.666 -0.011 RESID 47 (N): CA 54.897 54.897 55.057 -0.160 RESID 47 (N): CB 40.141 40.141 38.672 1.468 RESID 47 (N): H 8.926 8.926 8.468 0.458 RESID 48 (T): N 107.544 107.544 112.208 -4.664 RESID 48 (T): HA 4.400 4.400 4.416 -0.016 RESID 48 (T): C 176.484 176.484 175.560 0.924 RESID 48 (T): CA 61.513 61.513 62.913 -1.400 RESID 48 (T): CB 71.189 71.189 69.787 1.402 RESID 48 (T): H 8.455 8.455 8.776 -0.321 RESID 49 (G): N 111.753 111.753 109.956 1.797 RESID 49 (G): C 173.167 173.167 173.456 -0.289 RESID 49 (G): CA 45.628 45.628 45.085 0.543 RESID 49 (G): H 8.607 8.607 7.782 0.825 RESID 50 (E): N 119.978 119.978 118.761 1.217 RESID 50 (E): HA 4.071 4.071 4.569 -0.498 RESID 50 (E): C 176.629 176.629 175.438 1.191 RESID 50 (E): CA 56.500 56.500 54.317 2.183 RESID 50 (E): CB 30.927 30.927 31.848 -0.921 RESID 50 (E): H 7.796 7.796 7.813 -0.017 RESID 51 (S): N 115.672 115.672 115.562 0.110 RESID 51 (S): HA 4.205 4.205 4.836 -0.631 RESID 51 (S): C 176.532 176.532 175.319 1.213 RESID 51 (S): CA 58.320 58.320 58.253 0.067 RESID 51 (S): CB 64.596 64.596 63.633 0.963 RESID 51 (S): H 8.889 8.889 8.797 0.092 RESID 52 (Q): N 123.139 123.139 126.837 -3.698 RESID 52 (Q): HA 4.421 4.421 4.200 0.221 RESID 52 (Q): C 177.396 177.396 175.851 1.545 RESID 52 (Q): CA 55.051 55.051 55.873 -0.822 RESID 52 (Q): CB 29.874 29.874 29.208 0.666 RESID 52 (Q): H 9.078 9.078 8.920 0.158 RESID 53 (G): N 105.904 105.904 105.585 0.319 RESID 53 (G): C 172.046 172.046 173.515 -1.469 RESID 53 (G): CA 46.550 46.550 44.699 1.851 RESID 53 (G): H 8.851 8.851 7.540 1.311 RESID 54 (F): N 111.888 111.888 119.900 -8.012 RESID 54 (F): HA 5.253 5.253 4.975 0.278 RESID 54 (F): C 171.570 171.570 174.054 -2.484 RESID 54 (F): CA 55.592 55.592 54.622 0.970 RESID 54 (F): CB 40.806 40.806 40.651 0.155 RESID 54 (F): H 6.827 6.827 7.632 -0.805 RESID 55 (A): N 121.888 121.888 122.445 -0.557 RESID 55 (A): HA 5.032 5.032 4.840 0.192 RESID 55 (A): C 172.957 172.957 174.602 -1.645 RESID 55 (A): CA 49.477 49.477 50.510 -1.033 RESID 55 (A): H 8.927 8.927 8.162 0.765 RESID 56 (Y): N 115.049 115.049 118.332 -3.283 RESID 56 (Y): HA 5.602 5.602 5.547 0.055 RESID 56 (Y): C 175.162 175.162 174.270 0.892 RESID 56 (Y): CA 55.444 55.444 56.228 -0.784 RESID 56 (Y): CB 42.189 42.189 41.075 1.114 RESID 56 (Y): H 9.020 9.020 9.120 -0.100 RESID 57 (L): N 122.745 122.745 124.371 -1.626 RESID 57 (L): HA 4.713 4.713 4.784 -0.071 RESID 57 (L): C 172.371 172.371 174.602 -2.231 RESID 57 (L): CA 54.712 54.712 53.781 0.931 RESID 57 (L): CB 46.754 46.754 45.283 1.471 RESID 57 (L): H 8.706 8.706 8.578 0.128 RESID 58 (K): N 125.469 125.469 126.264 -0.795 RESID 58 (K): HA 4.467 4.467 4.161 0.306 RESID 58 (K): C 175.152 175.152 173.860 1.292 RESID 58 (K): CA 54.494 54.494 54.000 0.494 RESID 58 (K): CB 36.479 36.479 34.021 2.458 RESID 58 (K): H 7.948 7.948 8.657 -0.709 RESID 59 (Y): N 126.261 126.261 122.745 3.516 RESID 59 (Y): HA 5.003 5.003 4.702 0.301 RESID 59 (Y): C 176.020 176.020 174.380 1.640 RESID 59 (Y): CA 57.992 57.992 54.869 3.123 RESID 59 (Y): CB 41.715 41.715 40.034 1.681 RESID 59 (Y): H 8.957 8.957 7.507 1.450 RESID 60 (E): N 120.342 120.342 121.680 -1.338 RESID 60 (E): HA 3.839 3.839 4.408 -0.569 RESID 60 (E): C 175.346 175.346 175.482 -0.136 RESID 60 (E): CA 59.057 59.057 56.286 2.771 RESID 60 (E): CB 30.653 30.653 30.088 0.565 RESID 60 (E): H 8.845 8.845 8.675 0.170 RESID 61 (D): N 116.193 116.193 124.145 -7.952 RESID 61 (D): HA 4.915 4.915 4.639 0.276 RESID 61 (D): C 176.659 176.659 175.374 1.285 RESID 61 (D): CA 51.856 51.856 54.427 -2.571 RESID 61 (D): CB 43.726 43.726 42.092 1.634 RESID 61 (D): H 7.922 7.922 8.248 -0.326 RESID 62 (Q): N 125.812 125.812 121.949 3.863 RESID 62 (Q): HA 4.221 4.221 4.277 -0.056 RESID 62 (Q): C 178.430 178.430 177.702 0.728 RESID 62 (Q): CA 58.449 58.449 58.358 0.090 RESID 62 (Q): CB 28.076 28.076 29.290 -1.214 RESID 62 (Q): H 8.964 8.964 8.704 0.260 RESID 63 (R): N 120.943 120.943 120.377 0.566 RESID 63 (R): HA 3.979 3.979 4.182 -0.203 RESID 63 (R): C 179.350 179.350 178.686 0.664 RESID 63 (R): CA 59.398 59.398 59.062 0.336 RESID 63 (R): CB 29.466 29.466 30.181 -0.715 RESID 63 (R): H 8.965 8.965 8.018 0.947 RESID 64 (S): N 115.358 115.358 114.256 1.102 RESID 64 (S): HA 3.898 3.898 4.092 -0.194 RESID 64 (S): C 174.444 174.444 175.978 -1.534 RESID 64 (S): CA 62.459 62.459 61.941 0.518 RESID 64 (S): CB 62.040 62.040 62.382 -0.342 RESID 64 (S): H 8.065 8.065 9.352 -1.287 RESID 65 (T): N 113.614 113.614 115.404 -1.790 RESID 65 (T): HA 3.751 3.751 4.406 -0.655 RESID 65 (T): C 175.357 175.357 177.004 -1.647 RESID 65 (T): CA 66.292 66.292 65.780 0.512 RESID 65 (T): CB 68.457 68.457 68.409 0.048 RESID 65 (T): H 7.484 7.484 7.673 -0.189 RESID 66 (I): N 120.736 120.736 123.139 -2.403 RESID 66 (I): HA 3.653 3.653 3.984 -0.331 RESID 66 (I): C 177.518 177.518 178.374 -0.856 RESID 66 (I): CA 64.014 64.014 64.686 -0.672 RESID 66 (I): CB 42.194 42.194 37.428 4.766 RESID 66 (I): H 6.976 6.976 7.428 -0.453 RESID 67 (L): N 117.584 117.584 121.522 -3.938 RESID 67 (L): HA 3.921 3.921 3.870 0.051 RESID 67 (L): C 179.650 179.650 177.900 1.750 RESID 67 (L): CA 57.452 57.452 58.283 -0.831 RESID 67 (L): CB 42.172 42.172 41.892 0.279 RESID 67 (L): H 7.006 7.006 7.917 -0.911 RESID 68 (A): N 121.025 121.025 121.179 -0.154 RESID 68 (A): HA 3.285 3.285 3.674 -0.389 RESID 68 (A): C 179.216 179.216 179.831 -0.615 RESID 68 (A): CA 55.564 55.564 55.147 0.417 RESID 68 (A): CB 18.852 18.852 18.072 0.780 RESID 68 (A): H 8.121 8.121 8.126 -0.005 RESID 69 (V): N 117.799 117.799 117.618 0.181 RESID 69 (V): HA 3.243 3.243 3.716 -0.473 RESID 69 (V): C 178.541 178.541 177.771 0.770 RESID 69 (V): CA 67.237 67.237 66.734 0.503 RESID 69 (V): CB 31.679 31.679 31.320 0.359 RESID 69 (V): H 8.012 8.012 8.040 -0.028 RESID 70 (D): N 117.013 117.013 117.846 -0.833 RESID 70 (D): HA 4.339 4.339 4.491 -0.152 RESID 70 (D): C 178.330 178.330 178.081 0.249 RESID 70 (D): CA 57.131 57.131 56.471 0.659 RESID 70 (D): CB 40.465 40.465 41.402 -0.937 RESID 70 (D): H 8.216 8.216 7.786 0.430 RESID 71 (N): N 112.777 112.777 117.445 -4.668 RESID 71 (N): HA 4.587 4.587 4.619 -0.032 RESID 71 (N): C 176.314 176.314 177.356 -1.042 RESID 71 (N): CA 55.474 55.474 55.739 -0.265 RESID 71 (N): CB 40.592 40.592 39.001 1.591 RESID 71 (N): H 7.582 7.582 8.380 -0.798 RESID 72 (L): N 116.551 116.551 117.908 -1.357 RESID 72 (L): HA 4.494 4.494 4.292 0.202 RESID 72 (L): C 177.500 177.500 176.382 1.118 RESID 72 (L): CA 54.590 54.590 54.981 -0.391 RESID 72 (L): CB 42.862 42.862 41.813 1.049 RESID 72 (L): H 8.201 8.201 7.807 0.394 RESID 73 (N): N 118.974 118.974 118.203 0.771 RESID 73 (N): HA 4.392 4.392 4.484 -0.092 RESID 73 (N): C 177.151 177.151 176.641 0.510 RESID 73 (N): CA 56.276 56.276 55.164 1.112 RESID 73 (N): CB 38.853 38.853 37.974 0.879 RESID 73 (N): H 7.406 7.406 7.492 -0.086 RESID 74 (G): N 116.478 116.478 114.496 1.982 RESID 74 (G): C 172.756 172.756 174.480 -1.724 RESID 74 (G): CA 45.662 45.662 45.032 0.630 RESID 74 (G): H 9.106 9.106 8.304 0.802 RESID 75 (F): N 123.853 123.853 122.708 1.145 RESID 75 (F): HA 4.328 4.328 4.405 -0.077 RESID 75 (F): C 175.065 175.065 174.798 0.267 RESID 75 (F): CA 58.371 58.371 58.189 0.182 RESID 75 (F): CB 40.947 40.947 40.078 0.869 RESID 75 (F): H 8.074 8.074 7.831 0.243 RESID 76 (K): N 126.700 126.700 128.191 -1.491 RESID 76 (K): HA 4.536 4.536 4.472 0.064 RESID 76 (K): C 175.395 175.395 175.634 -0.239 RESID 76 (K): CA 56.227 56.227 55.205 1.022 RESID 76 (K): CB 32.969 32.969 31.711 1.258 RESID 76 (K): H 7.766 7.766 7.895 -0.129 RESID 77 (I): N 120.686 120.686 125.240 -4.554 RESID 77 (I): HA 4.231 4.231 4.064 0.167 RESID 77 (I): C 177.605 177.605 176.382 1.223 RESID 77 (I): CA 59.981 59.981 60.559 -0.578 RESID 77 (I): CB 40.409 40.409 38.731 1.678 RESID 77 (I): H 8.005 8.005 8.893 -0.888 RESID 78 (G): N 118.352 118.352 116.836 1.516 RESID 78 (G): C 175.639 175.639 174.872 0.767 RESID 78 (G): CA 47.227 47.227 45.188 2.039 RESID 78 (G): H 9.800 9.800 9.111 0.689 RESID 79 (G): N 104.167 104.167 105.162 -0.995 RESID 79 (G): C 173.371 173.371 174.303 -0.932 RESID 79 (G): CA 45.037 45.037 44.753 0.284 RESID 79 (G): H 8.795 8.795 8.262 0.533 RESID 80 (R): N 119.090 119.090 122.569 -3.479 RESID 80 (R): HA 4.590 4.590 4.480 0.110 RESID 80 (R): C 174.563 174.563 174.737 -0.174 RESID 80 (R): CA 54.615 54.615 54.775 -0.160 RESID 80 (R): CB 33.487 33.487 31.561 1.925 RESID 80 (R): H 7.281 7.281 7.506 -0.225 RESID 81 (A): N 126.039 126.039 127.895 -1.856 RESID 81 (A): HA 4.216 4.216 4.870 -0.654 RESID 81 (A): C 177.149 177.149 177.350 -0.201 RESID 81 (A): CA 51.081 51.081 50.908 0.173 RESID 81 (A): CB 19.226 19.226 19.966 -0.740 RESID 81 (A): H 8.651 8.651 8.699 -0.048 RESID 82 (L): N 125.451 125.451 124.224 1.227 RESID 82 (L): HA 4.390 4.390 4.382 0.008 RESID 82 (L): C 177.498 177.498 176.550 0.948 RESID 82 (L): CA 56.065 56.065 54.974 1.091 RESID 82 (L): CB 43.267 43.267 42.559 0.708 RESID 82 (L): H 8.805 8.805 8.496 0.309 RESID 83 (K): N 123.253 123.253 124.284 -1.031 RESID 83 (K): C 174.892 174.892 174.924 -0.032 RESID 83 (K): CA 54.892 54.892 55.184 -0.291 RESID 83 (K): H 7.768 7.768 8.593 -0.825 RESID 84 (I): N 125.577 125.577 124.451 1.126 RESID 84 (I): HA 5.581 5.581 5.354 0.227 RESID 84 (I): C 174.901 174.901 175.870 -0.969 RESID 84 (I): CA 58.803 58.803 58.393 0.410 RESID 84 (I): CB 40.306 40.306 39.631 0.675 RESID 84 (I): H 8.616 8.616 8.590 0.026 RESID 85 (D): N 125.373 125.373 125.227 0.146 RESID 85 (D): HA 4.909 4.909 4.999 -0.090 RESID 85 (D): C 174.826 174.826 174.402 0.424 RESID 85 (D): CA 52.372 52.372 52.351 0.021 RESID 85 (D): CB 45.290 45.290 44.466 0.824 RESID 85 (D): H 8.907 8.907 8.812 0.095 RESID 86 (H): N 121.396 121.396 120.565 0.831 RESID 86 (H): CA 57.540 57.540 56.843 0.697 RESID 86 (H): CB 30.985 30.985 31.419 -0.434 RESID 86 (H): H 8.970 8.970 8.755 0.215 RESID 87 (T): N 116.761 116.761 117.085 -0.324 RESID 87 (T): HA 4.652 4.652 4.608 0.044 RESID 87 (T): C 171.272 171.272 172.901 -1.629 RESID 87 (T): CA 60.710 60.710 61.092 -0.382 RESID 87 (T): CB 69.764 69.764 70.416 -0.652 RESID 87 (T): H 8.557 8.557 8.755 -0.198 RESID 88 (F): N 120.343 120.343 125.799 -5.456 RESID 88 (F): HA 5.273 5.273 4.747 0.526 RESID 88 (F): C 174.288 174.288 173.246 1.042 RESID 88 (F): CA 55.959 55.959 56.897 -0.938 RESID 88 (F): CB 41.079 41.079 40.234 0.845 RESID 88 (F): H 8.114 8.114 8.547 -0.433 RESID 89 (Y): N 123.043 123.043 127.649 -4.606 RESID 89 (Y): HA 4.026 4.026 4.303 -0.277 RESID 89 (Y): C 173.155 173.155 173.042 0.113 RESID 89 (Y): CA 57.493 57.493 56.960 0.533 RESID 89 (Y): CB 39.829 39.829 41.385 -1.556 RESID 89 (Y): H 8.176 8.176 7.463 0.713 RESID 90 (R): N 129.004 129.004 124.253 4.751 RESID 90 (R): HA 4.398 4.398 4.461 -0.063 RESID 90 (R): CA 51.548 51.548 51.512 0.036 RESID 90 (R): CB 30.882 30.882 30.866 0.016 RESID 90 (R): H 7.078 7.078 7.513 -0.435 RESID 91 (P): HA 4.155 4.155 4.348 -0.193 RESID 91 (P): C 176.340 176.340 176.030 0.310 RESID 91 (P): CA 62.454 62.454 62.876 -0.422 RESID 91 (P): CB 33.072 33.072 31.680 1.392 RESID 92 (K): N 119.682 119.682 126.104 -6.422 RESID 92 (K): CA 54.711 54.711 56.476 -1.765 RESID 92 (K): H 8.644 8.644 7.645 0.999 RESID 93 (R): C 178.899 178.899 178.468 0.431 RESID 93 (R): CA 59.125 59.125 59.417 -0.292 RESID 94 (S): N 112.166 112.166 114.418 -2.252 RESID 94 (S): HA 4.176 4.176 4.322 -0.146 RESID 94 (S): C 175.776 175.776 175.867 -0.091 RESID 94 (S): CA 60.031 60.031 60.641 -0.610 RESID 94 (S): CB 62.152 62.152 62.976 -0.824 RESID 94 (S): H 8.299 8.299 8.330 -0.031 RESID 95 (L): N 122.179 122.179 121.649 0.530 RESID 95 (L): HA 4.651 4.651 4.500 0.151 RESID 95 (L): C 175.381 175.381 176.796 -1.415 RESID 95 (L): CA 53.934 53.934 54.118 -0.184 RESID 95 (L): CB 41.861 41.861 41.315 0.546 RESID 95 (L): H 7.159 7.159 7.899 -0.740 RESID 96 (Q): N 118.834 118.834 119.879 -1.045 RESID 96 (Q): HA 4.030 4.030 3.614 0.416 RESID 96 (Q): C 177.751 177.751 177.579 0.172 RESID 96 (Q): CA 60.705 60.705 58.741 1.964 RESID 96 (Q): CB 28.822 28.822 27.895 0.926 RESID 96 (Q): H 7.329 7.329 7.763 -0.434 RESID 97 (K): N 116.469 116.469 120.759 -4.290 RESID 97 (K): HA 4.060 4.060 4.077 -0.017 RESID 97 (K): C 179.164 179.164 178.926 0.238 RESID 97 (K): CA 59.430 59.430 59.465 -0.035 RESID 97 (K): CB 31.511 31.511 32.156 -0.645 RESID 97 (K): H 8.614 8.614 7.924 0.690 RESID 98 (Y): N 124.165 124.165 120.865 3.300 RESID 98 (Y): HA 4.079 4.079 4.210 -0.131 RESID 98 (Y): C 177.316 177.316 178.053 -0.737 RESID 98 (Y): CA 62.205 62.205 62.045 0.160 RESID 98 (Y): CB 37.162 37.162 38.746 -1.584 RESID 98 (Y): H 7.585 7.585 7.998 -0.413 RESID 99 (Y): N 117.955 117.955 118.774 -0.819 RESID 99 (Y): HA 5.078 5.078 4.291 0.787 RESID 99 (Y): C 180.957 180.957 178.568 2.389 RESID 99 (Y): CA 57.741 57.741 60.580 -2.839 RESID 99 (Y): CB 37.083 37.083 37.814 -0.731 RESID 99 (Y): H 8.660 8.660 8.007 0.653 RESID 100 (E): N 118.796 118.796 119.418 -0.622 RESID 100 (E): HA 4.024 4.024 3.987 0.037 RESID 100 (E): C 178.571 178.571 178.846 -0.275 RESID 100 (E): CA 59.400 59.400 59.411 -0.011 RESID 100 (E): CB 29.660 29.660 29.554 0.106 RESID 100 (E): H 8.263 8.263 8.711 -0.448 RESID 101 (A): N 123.346 123.346 122.911 0.435 RESID 101 (A): HA 4.244 4.244 4.002 0.242 RESID 101 (A): C 181.331 181.331 179.387 1.944 RESID 101 (A): CA 54.851 54.851 55.344 -0.493 RESID 101 (A): CB 18.559 18.559 18.437 0.122 RESID 101 (A): H 7.966 7.966 8.202 -0.236 RESID 102 (V): N 120.241 120.241 118.139 2.102 RESID 102 (V): HA 3.713 3.713 3.608 0.105 RESID 102 (V): C 176.967 176.967 177.246 -0.279 RESID 102 (V): CA 67.433 67.433 65.313 2.120 RESID 102 (V): CB 31.721 31.721 31.585 0.136 RESID 102 (V): H 8.331 8.331 7.782 0.549 RESID 103 (K): N 120.001 120.001 120.700 -0.699 RESID 103 (K): HA 3.859 3.859 3.956 -0.097 RESID 103 (K): C 178.500 178.500 178.553 -0.053 RESID 103 (K): CA 59.652 59.652 59.913 -0.261 RESID 103 (K): CB 32.040 32.040 32.267 -0.228 RESID 103 (K): H 8.201 8.201 7.949 0.252 RESID 104 (E): N 116.335 116.335 118.659 -2.324 RESID 104 (E): HA 3.928 3.928 4.069 -0.141 RESID 104 (E): C 178.645 178.645 179.379 -0.734 RESID 104 (E): CA 59.110 59.110 59.073 0.037 RESID 104 (E): CB 29.607 29.607 28.889 0.718 RESID 104 (E): H 7.909 7.909 8.503 -0.594 RESID 105 (E): N 119.210 119.210 119.850 -0.640 RESID 105 (E): HA 3.844 3.844 4.088 -0.244 RESID 105 (E): C 178.613 178.613 179.197 -0.584 RESID 105 (E): CA 58.162 58.162 58.883 -0.721 RESID 105 (E): CB 29.754 29.754 29.189 0.565 RESID 105 (E): H 7.257 7.257 7.517 -0.260 RESID 106 (L): N 117.408 117.408 120.463 -3.055 RESID 106 (L): HA 3.976 3.976 3.989 -0.013 RESID 106 (L): C 178.646 178.646 178.911 -0.265 RESID 106 (L): CA 56.699 56.699 58.297 -1.598 RESID 106 (L): CB 40.455 40.455 41.605 -1.150 RESID 106 (L): H 8.169 8.169 7.826 0.343 RESID 107 (D): N 119.073 119.073 119.187 -0.114 RESID 107 (D): HA 4.521 4.521 4.242 0.279 RESID 107 (D): C 177.069 177.069 178.389 -1.320 RESID 107 (D): CA 55.099 55.099 57.867 -2.768 RESID 107 (D): CB 40.670 40.670 40.987 -0.317 RESID 107 (D): H 8.003 8.003 8.552 -0.549 RESID 108 (R): N 120.705 120.705 118.537 2.168 RESID 108 (R): HA 4.067 4.067 4.003 0.064 RESID 108 (R): C 176.990 176.990 177.958 -0.968 RESID 108 (R): CA 57.517 57.517 59.301 -1.784 RESID 108 (R): CB 30.407 30.407 30.358 0.049 RESID 108 (R): H 7.603 7.603 7.933 -0.330 RESID 109 (D): N 120.246 120.246 120.226 0.020 RESID 109 (D): HA 4.521 4.521 4.465 0.056 RESID 109 (D): C 176.630 176.630 178.796 -2.166 RESID 109 (D): CA 55.028 55.028 57.308 -2.280 RESID 109 (D): CB 40.936 40.936 40.584 0.352 RESID 109 (D): H 8.226 8.226 8.052 0.174 RESID 110 (I): N 120.386 120.386 119.670 0.716 RESID 110 (I): HA 3.987 3.987 3.695 0.292 RESID 110 (I): C 176.996 176.996 177.923 -0.927 RESID 110 (I): CA 62.241 62.241 64.973 -2.732 RESID 110 (I): CB 38.359 38.359 37.960 0.399 RESID 110 (I): H 7.863 7.863 8.332 -0.469 RESID 111 (V): N 122.548 122.548 117.478 5.070 RESID 111 (V): HA 3.946 3.946 3.826 0.120 RESID 111 (V): C 176.938 176.938 176.261 0.677 RESID 111 (V): CA 63.499 63.499 63.917 -0.418 RESID 111 (V): CB 32.223 32.223 32.572 -0.349 RESID 111 (V): H 8.016 8.016 7.386 0.630 RESID 112 (S): N 117.984 117.984 112.679 5.305 RESID 112 (S): HA 4.317 4.317 4.234 0.083 RESID 112 (S): C 175.154 175.154 173.291 1.863 RESID 112 (S): CA 59.025 59.025 59.564 -0.539 RESID 112 (S): CB 63.419 63.419 63.451 -0.032 RESID 112 (S): H 8.187 8.187 8.237 -0.050 RESID 113 (K): N 122.727 122.727 120.395 2.332 RESID 113 (K): HA 4.209 4.209 4.491 -0.282 RESID 113 (K): C 176.713 176.713 176.132 0.581 RESID 113 (K): CA 56.844 56.844 55.397 1.447 RESID 113 (K): CB 32.794 32.794 33.540 -0.746 RESID 113 (K): H 8.152 8.152 8.360 -0.208 RESID 114 (N): N 118.886 118.886 120.514 -1.628 RESID 114 (N): C 175.227 175.227 174.604 0.623 RESID 114 (N): CA 53.549 53.549 53.170 0.379 RESID 114 (N): H 8.261 8.261 8.625 -0.364 RESID 115 (N): N 119.345 119.345 121.731 -2.386 RESID 115 (N): C 174.896 174.896 173.760 1.136 RESID 115 (N): CA 53.476 53.476 52.174 1.302 RESID 115 (N): H 8.257 8.257 8.189 0.068 RESID 116 (A): N 123.669 123.669 128.000 -4.331 RESID 116 (A): HA 4.254 4.254 4.423 -0.169 RESID 116 (A): C 177.567 177.567 177.145 0.422 RESID 116 (A): CA 52.678 52.678 52.578 0.100 RESID 116 (A): CB 19.243 19.243 19.698 -0.455 RESID 116 (A): H 8.094 8.094 8.130 -0.036 RESID 117 (E): N 120.083 120.083 120.105 -0.022 RESID 117 (E): C 175.564 175.564 176.230 -0.666 RESID 117 (E): CA 56.602 56.602 56.831 -0.229 RESID 117 (E): H 8.221 8.221 8.623 -0.402 N HA C CA CB H RESID 3 (M): 2.319 -0.155 -0.582 -0.144 0.316 0.275 RESID 4 (G): 3.224 ----- -0.198 0.389 ----- 0.405 RESID 5 (N): 1.024 0.298 -0.070 -0.630 0.750 -0.067 RESID 6 (E): 2.814 -0.208 1.495 1.397 -0.276 0.634 RESID 7 (Y): 5.487 -0.110 -0.331 -0.592 0.934 0.885 RESID 8 (K): 2.346 -0.336 -1.775 -0.208 -0.886 -0.332 RESID 9 (D): -0.194 -0.122 -0.005 -1.363 0.458 -0.792 RESID 10 (N): 4.369 -0.129 -0.092 -0.053 0.585 -0.105 RESID 11 (A): -0.778 0.038 ----- 1.103 0.810 0.900 RESID 12 (Y): ----- 0.041 2.785 0.217 0.053 ----- RESID 13 (I): -5.259 -0.176 0.273 1.354 -0.588 0.694 RESID 14 (Y): -3.877 -0.485 -0.799 -0.828 -0.139 0.177 RESID 15 (I): 1.342 -1.003 -2.027 0.854 -1.387 0.049 RESID 16 (G): 1.045 ----- -0.301 0.225 ----- 1.423 RESID 17 (N): -5.142 -0.170 -0.784 -0.784 -0.425 0.002 RESID 18 (L): -11.631 -0.478 1.755 -0.020 -0.968 -0.529 RESID 19 (N): 5.593 -0.375 1.140 0.607 -0.672 0.299 RESID 20 (R): 5.580 -0.218 -0.578 -0.044 -0.394 0.327 RESID 21 (E): -0.156 -0.041 0.940 0.191 1.796 0.695 RESID 22 (L): -5.879 0.122 2.352 0.953 -1.179 -0.170 RESID 23 (T): -1.136 -0.391 -0.366 0.353 -0.216 -0.361 RESID 24 (E): -2.858 -0.516 -0.393 2.542 -1.683 0.636 RESID 25 (G): -3.221 ----- -0.347 0.439 ----- 0.555 RESID 26 (D): -0.275 0.114 -0.814 -0.312 0.789 0.381 RESID 27 (I): -1.605 -0.196 -0.161 0.600 -0.400 0.109 RESID 28 (L): -1.410 -0.371 1.171 0.627 -0.573 -0.110 RESID 29 (T): 4.136 -0.127 -0.030 0.148 -0.167 0.756 RESID 30 (V): -0.627 0.007 0.552 -0.013 1.807 -0.057 RESID 31 (F): -4.673 -0.573 2.393 1.740 -0.277 0.513 RESID 32 (S): 4.563 0.812 -2.829 0.586 0.159 0.605 RESID 33 (E): -1.982 -0.175 -0.876 0.296 0.307 -0.817 RESID 34 (Y): -6.186 -0.084 -2.103 -0.218 0.340 -0.693 RESID 35 (G): -2.104 ----- -3.215 -0.056 ----- -0.340 RESID 36 (V): 0.309 0.120 ----- 1.336 0.926 0.906 RESID 37 (P): ----- -0.216 0.572 0.325 0.369 ----- RESID 38 (V): -5.863 0.267 -1.042 -0.374 -0.368 1.643 RESID 39 (D): -3.149 0.039 -0.400 -1.031 2.129 -0.554 RESID 40 (V): -1.043 0.500 -2.827 -0.234 0.739 -0.724 RESID 41 (I): -4.404 0.429 1.356 1.787 ----- -0.124 RESID 42 (L): 0.478 -0.515 -0.937 0.298 -2.808 -0.163 RESID 43 (S): 0.950 -0.633 -0.044 0.935 -0.688 -0.756 RESID 44 (R): 0.991 -0.115 -0.492 -0.610 1.702 0.358 RESID 45 (D): -2.776 -0.488 0.461 0.560 0.214 -0.331 RESID 46 (E): 1.103 -0.321 -1.139 0.152 -0.173 0.179 RESID 47 (N): -2.050 0.214 -0.011 -0.160 1.468 0.458 RESID 48 (T): -4.664 -0.016 0.924 -1.400 1.402 -0.321 RESID 49 (G): 1.797 ----- -0.289 0.543 ----- 0.825 RESID 50 (E): 1.217 -0.498 1.191 2.183 -0.921 -0.017 RESID 51 (S): 0.110 -0.631 1.213 0.067 0.963 0.092 RESID 52 (Q): -3.698 0.221 1.545 -0.822 0.666 0.158 RESID 53 (G): 0.319 ----- -1.469 1.851 ----- 1.311 RESID 54 (F): -8.012 0.278 -2.484 0.970 0.155 -0.805 RESID 55 (A): -0.557 0.192 -1.645 -1.033 ----- 0.765 RESID 56 (Y): -3.283 0.055 0.892 -0.784 1.114 -0.100 RESID 57 (L): -1.626 -0.071 -2.231 0.931 1.471 0.128 RESID 58 (K): -0.795 0.306 1.292 0.494 2.458 -0.709 RESID 59 (Y): 3.516 0.301 1.640 3.123 1.681 1.450 RESID 60 (E): -1.338 -0.569 -0.136 2.771 0.565 0.170 RESID 61 (D): -7.952 0.276 1.285 -2.571 1.634 -0.326 RESID 62 (Q): 3.863 -0.056 0.728 0.090 -1.214 0.260 RESID 63 (R): 0.566 -0.203 0.664 0.336 -0.715 0.947 RESID 64 (S): 1.102 -0.194 -1.534 0.518 -0.342 -1.287 RESID 65 (T): -1.790 -0.655 -1.647 0.512 0.048 -0.189 RESID 66 (I): -2.403 -0.331 -0.856 -0.672 4.766 -0.453 RESID 67 (L): -3.938 0.051 1.750 -0.831 0.279 -0.911 RESID 68 (A): -0.154 -0.389 -0.615 0.417 0.780 -0.005 RESID 69 (V): 0.181 -0.473 0.770 0.503 0.359 -0.028 RESID 70 (D): -0.833 -0.152 0.249 0.659 -0.937 0.430 RESID 71 (N): -4.668 -0.032 -1.042 -0.265 1.591 -0.798 RESID 72 (L): -1.357 0.202 1.118 -0.391 1.049 0.394 RESID 73 (N): 0.771 -0.092 0.510 1.112 0.879 -0.086 RESID 74 (G): 1.982 ----- -1.724 0.630 ----- 0.802 RESID 75 (F): 1.145 -0.077 0.267 0.182 0.869 0.243 RESID 76 (K): -1.491 0.064 -0.239 1.022 1.258 -0.129 RESID 77 (I): -4.554 0.167 1.223 -0.578 1.678 -0.888 RESID 78 (G): 1.516 ----- 0.767 2.039 ----- 0.689 RESID 79 (G): -0.995 ----- -0.932 0.284 ----- 0.533 RESID 80 (R): -3.479 0.110 -0.174 -0.160 1.925 -0.225 RESID 81 (A): -1.856 -0.654 -0.201 0.173 -0.740 -0.048 RESID 82 (L): 1.227 0.008 0.948 1.091 0.708 0.309 RESID 83 (K): -1.031 ----- -0.032 -0.291 ----- -0.825 RESID 84 (I): 1.126 0.227 -0.969 0.410 0.675 0.026 RESID 85 (D): 0.146 -0.090 0.424 0.021 0.824 0.095 RESID 86 (H): 0.831 ----- ----- 0.697 -0.434 0.215 RESID 87 (T): -0.324 0.044 -1.629 -0.382 -0.652 -0.198 RESID 88 (F): -5.456 0.526 1.042 -0.938 0.845 -0.433 RESID 89 (Y): -4.606 -0.277 0.113 0.533 -1.556 0.713 RESID 90 (R): 4.751 -0.063 ----- 0.036 0.016 -0.435 RESID 91 (P): ----- -0.193 0.310 -0.422 1.392 ----- RESID 92 (K): -6.422 ----- ----- -1.765 ----- 0.999 RESID 93 (R): ----- ----- 0.431 -0.292 ----- ----- RESID 94 (S): -2.252 -0.146 -0.091 -0.610 -0.824 -0.031 RESID 95 (L): 0.530 0.151 -1.415 -0.184 0.546 -0.740 RESID 96 (Q): -1.045 0.416 0.172 1.964 0.926 -0.434 RESID 97 (K): -4.290 -0.017 0.238 -0.035 -0.645 0.690 RESID 98 (Y): 3.300 -0.131 -0.737 0.160 -1.584 -0.413 RESID 99 (Y): -0.819 0.787 2.389 -2.839 -0.731 0.653 RESID 100 (E): -0.622 0.037 -0.275 -0.011 0.106 -0.448 RESID 101 (A): 0.435 0.242 1.944 -0.493 0.122 -0.236 RESID 102 (V): 2.102 0.105 -0.279 2.120 0.136 0.549 RESID 103 (K): -0.699 -0.097 -0.053 -0.261 -0.228 0.252 RESID 104 (E): -2.324 -0.141 -0.734 0.037 0.718 -0.594 RESID 105 (E): -0.640 -0.244 -0.584 -0.721 0.565 -0.260 RESID 106 (L): -3.055 -0.013 -0.265 -1.598 -1.150 0.343 RESID 107 (D): -0.114 0.279 -1.320 -2.768 -0.317 -0.549 RESID 108 (R): 2.168 0.064 -0.968 -1.784 0.049 -0.330 RESID 109 (D): 0.020 0.056 -2.166 -2.280 0.352 0.174 RESID 110 (I): 0.716 0.292 -0.927 -2.732 0.399 -0.469 RESID 111 (V): 5.070 0.120 0.677 -0.418 -0.349 0.630 RESID 112 (S): 5.305 0.083 1.863 -0.539 -0.032 -0.050 RESID 113 (K): 2.332 -0.282 0.581 1.447 -0.746 -0.208 RESID 114 (N): -1.628 ----- 0.623 0.379 ----- -0.364 RESID 115 (N): -2.386 ----- 1.136 1.302 ----- 0.068 RESID 116 (A): -4.331 -0.169 0.422 0.100 -0.455 -0.036 RESID 117 (E): -0.022 ----- -0.666 -0.229 ----- -0.402 DATA CS_STAT_INFO N RMS: 3.251 ppm Count: 111 Average Difference: 0.756 +/- 3.176 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 118 Average Difference: 0.024 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.207 ppm Count: 111 Average Difference: 0.081 +/- 1.210 ppm DATA CS_STAT_INFO CA RMS: 1.080 ppm Count: 116 Average Difference: -0.104 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 1.080 ppm Count: 99 Average Difference: -0.240 +/- 1.058 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 111 Average Difference: -0.063 +/- 0.569 ppm